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 -35:sc= 0.0328 USER MOD Single : A 7 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 4.001 -0.297 10.534 1.00 0.00 O ATOM 2 C5' DG A 1 3.829 1.010 10.027 1.00 0.00 C ATOM 3 C4' DG A 1 4.825 1.231 8.882 1.00 0.00 C ATOM 4 O4' DG A 1 4.550 0.267 7.868 1.00 0.00 O ATOM 5 C3' DG A 1 4.642 2.603 8.233 1.00 0.00 C ATOM 6 O3' DG A 1 5.886 2.972 7.663 1.00 0.00 O ATOM 7 C2' DG A 1 3.545 2.325 7.203 1.00 0.00 C ATOM 8 C1' DG A 1 3.856 0.886 6.784 1.00 0.00 C ATOM 9 N9 DG A 1 2.668 0.075 6.395 1.00 0.00 N ATOM 10 C8 DG A 1 1.415 -0.016 6.963 1.00 0.00 C ATOM 11 N7 DG A 1 0.650 -0.930 6.436 1.00 0.00 N ATOM 12 C5 DG A 1 1.423 -1.458 5.398 1.00 0.00 C ATOM 13 C6 DG A 1 1.145 -2.478 4.422 1.00 0.00 C ATOM 14 O6 DG A 1 0.149 -3.187 4.285 1.00 0.00 O ATOM 15 N1 DG A 1 2.176 -2.664 3.521 1.00 0.00 N ATOM 16 C2 DG A 1 3.339 -1.955 3.537 1.00 0.00 C ATOM 17 N2 DG A 1 4.225 -2.233 2.614 1.00 0.00 N ATOM 18 N3 DG A 1 3.643 -1.024 4.439 1.00 0.00 N ATOM 19 C4 DG A 1 2.642 -0.813 5.344 1.00 0.00 C ATOM 0 H5' DG A 1 3.991 1.745 10.815 1.00 0.00 H new ATOM 0 H5'' DG A 1 2.808 1.145 9.670 1.00 0.00 H new ATOM 0 H4' DG A 1 5.833 1.150 9.290 1.00 0.00 H new ATOM 0 H3' DG A 1 4.360 3.427 8.888 1.00 0.00 H new ATOM 0 H2' DG A 1 2.548 2.418 7.634 1.00 0.00 H new ATOM 0 H2'' DG A 1 3.593 3.014 6.360 1.00 0.00 H new ATOM 0 HO5' DG A 1 4.225 -0.906 9.799 1.00 0.00 H new ATOM 0 H1' DG A 1 4.460 0.930 5.878 1.00 0.00 H new ATOM 0 H8 DG A 1 1.094 0.617 7.777 1.00 0.00 H new ATOM 0 H1 DG A 1 2.059 -3.376 2.800 1.00 0.00 H new ATOM 0 H21 DG A 1 5.110 -1.727 2.588 1.00 0.00 H new ATOM 0 H22 DG A 1 4.030 -2.956 1.921 1.00 0.00 H new ATOM 32 P DC A 2 6.162 4.450 7.084 1.00 0.00 P ATOM 33 OP1 DC A 2 7.623 4.669 7.068 1.00 0.00 O ATOM 34 OP2 DC A 2 5.270 5.392 7.793 1.00 0.00 O ATOM 35 O5' DC A 2 5.651 4.290 5.570 1.00 0.00 O ATOM 36 C5' DC A 2 6.376 3.507 4.633 1.00 0.00 C ATOM 37 C4' DC A 2 5.545 3.304 3.365 1.00 0.00 C ATOM 38 O4' DC A 2 4.417 2.461 3.595 1.00 0.00 O ATOM 39 C3' DC A 2 5.043 4.594 2.697 1.00 0.00 C ATOM 40 O3' DC A 2 5.628 4.692 1.403 1.00 0.00 O ATOM 41 C2' DC A 2 3.554 4.304 2.618 1.00 0.00 C ATOM 42 C1' DC A 2 3.456 2.779 2.607 1.00 0.00 C ATOM 43 N1 DC A 2 2.157 2.149 2.976 1.00 0.00 N ATOM 44 C2 DC A 2 1.753 0.995 2.296 1.00 0.00 C ATOM 45 O2 DC A 2 2.406 0.520 1.365 1.00 0.00 O ATOM 46 N3 DC A 2 0.606 0.359 2.656 1.00 0.00 N ATOM 47 C4 DC A 2 -0.113 0.833 3.658 1.00 0.00 C ATOM 48 N4 DC A 2 -1.192 0.164 3.977 1.00 0.00 N ATOM 49 C5 DC A 2 0.249 2.003 4.385 1.00 0.00 C ATOM 50 C6 DC A 2 1.368 2.654 3.984 1.00 0.00 C ATOM 0 H5' DC A 2 6.627 2.541 5.071 1.00 0.00 H new ATOM 0 H5'' DC A 2 7.317 3.999 4.386 1.00 0.00 H new ATOM 0 H4' DC A 2 6.252 2.835 2.681 1.00 0.00 H new ATOM 0 H3' DC A 2 5.279 5.527 3.208 1.00 0.00 H new ATOM 0 H2' DC A 2 3.022 4.729 3.469 1.00 0.00 H new ATOM 0 H2'' DC A 2 3.114 4.736 1.719 1.00 0.00 H new ATOM 0 H1' DC A 2 3.593 2.406 1.592 1.00 0.00 H new ATOM 0 H41 DC A 2 -1.784 0.486 4.743 1.00 0.00 H new ATOM 0 H42 DC A 2 -1.441 -0.679 3.460 1.00 0.00 H new ATOM 0 H5 DC A 2 -0.341 2.355 5.218 1.00 0.00 H new ATOM 0 H6 DC A 2 1.644 3.582 4.462 1.00 0.00 H new ATOM 62 P DG A 3 5.255 5.859 0.345 1.00 0.00 P ATOM 63 OP1 DG A 3 6.356 5.950 -0.639 1.00 0.00 O ATOM 64 OP2 DG A 3 4.827 7.057 1.098 1.00 0.00 O ATOM 65 O5' DG A 3 3.966 5.244 -0.400 1.00 0.00 O ATOM 66 C5' DG A 3 4.062 4.045 -1.152 1.00 0.00 C ATOM 67 C4' DG A 3 2.690 3.532 -1.609 1.00 0.00 C ATOM 68 O4' DG A 3 1.861 3.311 -0.472 1.00 0.00 O ATOM 69 C3' DG A 3 1.940 4.468 -2.563 1.00 0.00 C ATOM 70 O3' DG A 3 1.332 3.660 -3.560 1.00 0.00 O ATOM 71 C2' DG A 3 0.938 5.137 -1.631 1.00 0.00 C ATOM 72 C1' DG A 3 0.631 3.986 -0.680 1.00 0.00 C ATOM 73 N9 DG A 3 0.055 4.381 0.625 1.00 0.00 N ATOM 74 C8 DG A 3 0.322 5.463 1.425 1.00 0.00 C ATOM 75 N7 DG A 3 -0.264 5.425 2.594 1.00 0.00 N ATOM 76 C5 DG A 3 -1.129 4.329 2.484 1.00 0.00 C ATOM 77 C6 DG A 3 -2.165 3.828 3.349 1.00 0.00 C ATOM 78 O6 DG A 3 -2.520 4.221 4.457 1.00 0.00 O ATOM 79 N1 DG A 3 -2.851 2.743 2.827 1.00 0.00 N ATOM 80 C2 DG A 3 -2.553 2.161 1.630 1.00 0.00 C ATOM 81 N2 DG A 3 -3.241 1.102 1.271 1.00 0.00 N ATOM 82 N3 DG A 3 -1.587 2.580 0.819 1.00 0.00 N ATOM 83 C4 DG A 3 -0.927 3.682 1.285 1.00 0.00 C ATOM 0 H5' DG A 3 4.551 3.279 -0.550 1.00 0.00 H new ATOM 0 H5'' DG A 3 4.693 4.216 -2.025 1.00 0.00 H new ATOM 0 H4' DG A 3 2.896 2.614 -2.159 1.00 0.00 H new ATOM 0 H3' DG A 3 2.537 5.209 -3.095 1.00 0.00 H new ATOM 0 H2' DG A 3 1.363 5.999 -1.116 1.00 0.00 H new ATOM 0 H2'' DG A 3 0.051 5.487 -2.159 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.140 3.367 -1.139 1.00 0.00 H new ATOM 0 H8 DG A 3 0.961 6.277 1.116 1.00 0.00 H new ATOM 0 H1 DG A 3 -3.624 2.357 3.370 1.00 0.00 H new ATOM 0 H21 DG A 3 -3.043 0.643 0.382 1.00 0.00 H new ATOM 0 H22 DG A 3 -3.973 0.739 1.881 1.00 0.00 H new ATOM 95 P DA A 4 0.396 4.258 -4.729 1.00 0.00 P ATOM 96 OP1 DA A 4 0.638 3.479 -5.962 1.00 0.00 O ATOM 97 OP2 DA A 4 0.536 5.731 -4.743 1.00 0.00 O ATOM 98 O5' DA A 4 -1.068 3.888 -4.165 1.00 0.00 O ATOM 99 C5' DA A 4 -1.503 2.536 -4.105 1.00 0.00 C ATOM 100 C4' DA A 4 -2.972 2.414 -3.676 1.00 0.00 C ATOM 101 O4' DA A 4 -3.130 2.737 -2.304 1.00 0.00 O ATOM 102 C3' DA A 4 -3.876 3.321 -4.521 1.00 0.00 C ATOM 103 O3' DA A 4 -5.071 2.585 -4.742 1.00 0.00 O ATOM 104 C2' DA A 4 -4.167 4.445 -3.534 1.00 0.00 C ATOM 105 C1' DA A 4 -4.187 3.668 -2.214 1.00 0.00 C ATOM 106 N9 DA A 4 -3.975 4.530 -1.034 1.00 0.00 N ATOM 107 C8 DA A 4 -2.950 5.411 -0.797 1.00 0.00 C ATOM 108 N7 DA A 4 -3.045 6.055 0.335 1.00 0.00 N ATOM 109 C5 DA A 4 -4.231 5.557 0.883 1.00 0.00 C ATOM 110 C6 DA A 4 -4.947 5.794 2.077 1.00 0.00 C ATOM 111 N6 DA A 4 -4.556 6.608 3.040 1.00 0.00 N ATOM 112 N1 DA A 4 -6.108 5.173 2.315 1.00 0.00 N ATOM 113 C2 DA A 4 -6.544 4.301 1.415 1.00 0.00 C ATOM 114 N3 DA A 4 -5.958 3.937 0.279 1.00 0.00 N ATOM 115 C4 DA A 4 -4.798 4.619 0.061 1.00 0.00 C ATOM 0 H5' DA A 4 -0.875 1.986 -3.404 1.00 0.00 H new ATOM 0 H5'' DA A 4 -1.373 2.071 -5.082 1.00 0.00 H new ATOM 0 H4' DA A 4 -3.268 1.377 -3.834 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.471 3.661 -5.474 1.00 0.00 H new ATOM 0 H2' DA A 4 -3.398 5.217 -3.548 1.00 0.00 H new ATOM 0 H2'' DA A 4 -5.117 4.939 -3.738 1.00 0.00 H new ATOM 0 H1' DA A 4 -5.163 3.203 -2.078 1.00 0.00 H new ATOM 0 H8 DA A 4 -2.134 5.559 -1.488 1.00 0.00 H new ATOM 0 H61 DA A 4 -5.132 6.725 3.874 1.00 0.00 H new ATOM 0 H62 DA A 4 -3.678 7.120 2.950 1.00 0.00 H new ATOM 0 H2 DA A 4 -7.491 3.829 1.632 1.00 0.00 H new ATOM 127 P DA A 5 -5.963 2.723 -6.074 1.00 0.00 P ATOM 128 OP1 DA A 5 -5.474 3.847 -6.901 1.00 0.00 O ATOM 129 OP2 DA A 5 -7.395 2.579 -5.732 1.00 0.00 O ATOM 130 O5' DA A 5 -5.385 1.319 -6.633 1.00 0.00 O ATOM 131 C5' DA A 5 -5.950 0.094 -6.190 1.00 0.00 C ATOM 132 C4' DA A 5 -4.923 -1.048 -6.166 1.00 0.00 C ATOM 133 O4' DA A 5 -3.976 -0.697 -5.167 1.00 0.00 O ATOM 134 C3' DA A 5 -5.515 -2.397 -5.704 1.00 0.00 C ATOM 135 O3' DA A 5 -5.006 -3.404 -6.568 1.00 0.00 O ATOM 136 C2' DA A 5 -5.002 -2.515 -4.260 1.00 0.00 C ATOM 137 C1' DA A 5 -3.650 -1.834 -4.406 1.00 0.00 C ATOM 138 N9 DA A 5 -2.985 -1.358 -3.172 1.00 0.00 N ATOM 139 C8 DA A 5 -3.529 -0.974 -1.969 1.00 0.00 C ATOM 140 N7 DA A 5 -2.695 -0.359 -1.174 1.00 0.00 N ATOM 141 C5 DA A 5 -1.497 -0.371 -1.902 1.00 0.00 C ATOM 142 C6 DA A 5 -0.192 0.132 -1.687 1.00 0.00 C ATOM 143 N6 DA A 5 0.173 0.851 -0.643 1.00 0.00 N ATOM 144 N1 DA A 5 0.786 -0.091 -2.570 1.00 0.00 N ATOM 145 C2 DA A 5 0.488 -0.769 -3.669 1.00 0.00 C ATOM 146 N3 DA A 5 -0.689 -1.267 -4.029 1.00 0.00 N ATOM 147 C4 DA A 5 -1.652 -1.032 -3.091 1.00 0.00 C ATOM 0 H5' DA A 5 -6.778 -0.179 -6.844 1.00 0.00 H new ATOM 0 H5'' DA A 5 -6.364 0.228 -5.191 1.00 0.00 H new ATOM 0 H4' DA A 5 -4.529 -1.167 -7.175 1.00 0.00 H new ATOM 0 H3' DA A 5 -6.601 -2.486 -5.737 1.00 0.00 H new ATOM 0 H2' DA A 5 -5.649 -2.008 -3.545 1.00 0.00 H new ATOM 0 H2'' DA A 5 -4.914 -3.551 -3.932 1.00 0.00 H new ATOM 0 H1' DA A 5 -2.941 -2.554 -4.816 1.00 0.00 H new ATOM 0 H8 DA A 5 -4.558 -1.165 -1.704 1.00 0.00 H new ATOM 0 H61 DA A 5 1.136 1.178 -0.560 1.00 0.00 H new ATOM 0 H62 DA A 5 -0.508 1.080 0.081 1.00 0.00 H new ATOM 0 H2 DA A 5 1.303 -0.937 -4.357 1.00 0.00 H new ATOM 159 P DG A 6 -5.286 -4.985 -6.362 1.00 0.00 P ATOM 160 OP1 DG A 6 -5.210 -5.645 -7.683 1.00 0.00 O ATOM 161 OP2 DG A 6 -6.488 -5.142 -5.515 1.00 0.00 O ATOM 162 O5' DG A 6 -3.987 -5.409 -5.506 1.00 0.00 O ATOM 163 C5' DG A 6 -2.686 -5.258 -6.052 1.00 0.00 C ATOM 164 C4' DG A 6 -1.594 -5.365 -4.984 1.00 0.00 C ATOM 165 O4' DG A 6 -1.872 -4.535 -3.871 1.00 0.00 O ATOM 166 C3' DG A 6 -1.337 -6.782 -4.454 1.00 0.00 C ATOM 167 O3' DG A 6 -0.212 -7.290 -5.156 1.00 0.00 O ATOM 168 C2' DG A 6 -1.113 -6.560 -2.950 1.00 0.00 C ATOM 169 C1' DG A 6 -1.131 -5.046 -2.790 1.00 0.00 C ATOM 170 N9 DG A 6 -1.679 -4.546 -1.506 1.00 0.00 N ATOM 171 C8 DG A 6 -2.848 -4.799 -0.809 1.00 0.00 C ATOM 172 N7 DG A 6 -3.043 -4.025 0.221 1.00 0.00 N ATOM 173 C5 DG A 6 -1.865 -3.287 0.315 1.00 0.00 C ATOM 174 C6 DG A 6 -1.434 -2.317 1.281 1.00 0.00 C ATOM 175 O6 DG A 6 -2.040 -1.850 2.245 1.00 0.00 O ATOM 176 N1 DG A 6 -0.141 -1.880 1.067 1.00 0.00 N ATOM 177 C2 DG A 6 0.659 -2.323 0.061 1.00 0.00 C ATOM 178 N2 DG A 6 1.860 -1.802 -0.023 1.00 0.00 N ATOM 179 N3 DG A 6 0.278 -3.199 -0.871 1.00 0.00 N ATOM 180 C4 DG A 6 -1.001 -3.651 -0.695 1.00 0.00 C ATOM 0 H5' DG A 6 -2.612 -4.291 -6.549 1.00 0.00 H new ATOM 0 H5'' DG A 6 -2.523 -6.020 -6.814 1.00 0.00 H new ATOM 0 H4' DG A 6 -0.696 -5.041 -5.509 1.00 0.00 H new ATOM 0 H3' DG A 6 -2.132 -7.514 -4.597 1.00 0.00 H new ATOM 0 H2' DG A 6 -1.896 -7.033 -2.357 1.00 0.00 H new ATOM 0 H2'' DG A 6 -0.164 -6.984 -2.622 1.00 0.00 H new ATOM 0 H1' DG A 6 -0.097 -4.702 -2.781 1.00 0.00 H new ATOM 0 H8 DG A 6 -3.542 -5.575 -1.096 1.00 0.00 H new ATOM 0 H1 DG A 6 0.238 -1.180 1.705 1.00 0.00 H new ATOM 0 H21 DG A 6 2.496 -2.103 -0.761 1.00 0.00 H new ATOM 0 H22 DG A 6 2.158 -1.096 0.650 1.00 0.00 H new ATOM 192 P DC A 7 0.543 -8.668 -4.778 1.00 0.00 P ATOM 193 OP1 DC A 7 1.148 -9.231 -6.003 1.00 0.00 O ATOM 194 OP2 DC A 7 -0.339 -9.492 -3.926 1.00 0.00 O ATOM 195 O5' DC A 7 1.732 -8.089 -3.863 1.00 0.00 O ATOM 196 C5' DC A 7 2.664 -7.160 -4.395 1.00 0.00 C ATOM 197 C4' DC A 7 3.629 -6.674 -3.312 1.00 0.00 C ATOM 198 O4' DC A 7 2.928 -5.976 -2.310 1.00 0.00 O ATOM 199 C3' DC A 7 4.380 -7.810 -2.623 1.00 0.00 C ATOM 200 O3' DC A 7 5.713 -7.897 -3.101 1.00 0.00 O ATOM 201 C2' DC A 7 4.361 -7.469 -1.129 1.00 0.00 C ATOM 202 C1' DC A 7 3.559 -6.161 -1.058 1.00 0.00 C ATOM 203 N1 DC A 7 2.436 -6.010 -0.101 1.00 0.00 N ATOM 204 C2 DC A 7 2.542 -5.021 0.879 1.00 0.00 C ATOM 205 O2 DC A 7 3.540 -4.304 0.964 1.00 0.00 O ATOM 206 N3 DC A 7 1.551 -4.845 1.786 1.00 0.00 N ATOM 207 C4 DC A 7 0.484 -5.625 1.732 1.00 0.00 C ATOM 208 N4 DC A 7 -0.460 -5.346 2.595 1.00 0.00 N ATOM 209 C5 DC A 7 0.361 -6.707 0.806 1.00 0.00 C ATOM 210 C6 DC A 7 1.376 -6.887 -0.082 1.00 0.00 C ATOM 0 H5' DC A 7 2.132 -6.310 -4.822 1.00 0.00 H new ATOM 0 H5'' DC A 7 3.225 -7.625 -5.206 1.00 0.00 H new ATOM 0 H4' DC A 7 4.347 -6.035 -3.826 1.00 0.00 H new ATOM 0 H3' DC A 7 3.916 -8.776 -2.822 1.00 0.00 H new ATOM 0 H2' DC A 7 3.889 -8.259 -0.545 1.00 0.00 H new ATOM 0 H2'' DC A 7 5.369 -7.341 -0.736 1.00 0.00 H new ATOM 0 HO3' DC A 7 6.177 -8.630 -2.645 1.00 0.00 H new ATOM 0 H1' DC A 7 4.329 -5.461 -0.734 1.00 0.00 H new ATOM 0 H41 DC A 7 -1.314 -5.903 2.615 1.00 0.00 H new ATOM 0 H42 DC A 7 -0.341 -4.571 3.248 1.00 0.00 H new ATOM 0 H5 DC A 7 -0.503 -7.355 0.811 1.00 0.00 H new ATOM 0 H6 DC A 7 1.350 -7.718 -0.772 1.00 0.00 H new TER 223 DC A 7