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 4.529 7.944 -9.355 1.00 0.00 O ATOM 2 C5' DG A 1 3.921 6.748 -8.906 1.00 0.00 C ATOM 3 C4' DG A 1 2.529 7.029 -8.320 1.00 0.00 C ATOM 4 O4' DG A 1 1.882 5.791 -8.063 1.00 0.00 O ATOM 5 C3' DG A 1 2.570 7.777 -6.983 1.00 0.00 C ATOM 6 O3' DG A 1 1.358 8.502 -6.843 1.00 0.00 O ATOM 7 C2' DG A 1 2.724 6.621 -5.995 1.00 0.00 C ATOM 8 C1' DG A 1 1.912 5.512 -6.669 1.00 0.00 C ATOM 9 N9 DG A 1 2.467 4.152 -6.458 1.00 0.00 N ATOM 10 C8 DG A 1 3.772 3.729 -6.530 1.00 0.00 C ATOM 11 N7 DG A 1 3.935 2.449 -6.358 1.00 0.00 N ATOM 12 C5 DG A 1 2.642 1.976 -6.140 1.00 0.00 C ATOM 13 C6 DG A 1 2.174 0.646 -5.881 1.00 0.00 C ATOM 14 O6 DG A 1 2.827 -0.394 -5.807 1.00 0.00 O ATOM 15 N1 DG A 1 0.795 0.593 -5.693 1.00 0.00 N ATOM 16 C2 DG A 1 -0.038 1.692 -5.740 1.00 0.00 C ATOM 17 N2 DG A 1 -1.328 1.478 -5.508 1.00 0.00 N ATOM 18 N3 DG A 1 0.389 2.938 -5.998 1.00 0.00 N ATOM 19 C4 DG A 1 1.739 3.017 -6.185 1.00 0.00 C ATOM 0 H5' DG A 1 4.550 6.277 -8.151 1.00 0.00 H new ATOM 0 H5'' DG A 1 3.836 6.045 -9.734 1.00 0.00 H new ATOM 0 H4' DG A 1 2.009 7.646 -9.052 1.00 0.00 H new ATOM 0 H3' DG A 1 3.358 8.519 -6.854 1.00 0.00 H new ATOM 0 H2' DG A 1 3.768 6.337 -5.860 1.00 0.00 H new ATOM 0 H2'' DG A 1 2.331 6.872 -5.010 1.00 0.00 H new ATOM 0 HO5' DG A 1 5.415 7.743 -9.723 1.00 0.00 H new ATOM 0 H1' DG A 1 0.918 5.507 -6.221 1.00 0.00 H new ATOM 0 H8 DG A 1 4.595 4.403 -6.714 1.00 0.00 H new ATOM 0 H1 DG A 1 0.373 -0.317 -5.509 1.00 0.00 H new ATOM 0 H21 DG A 1 -1.986 2.257 -5.531 1.00 0.00 H new ATOM 0 H22 DG A 1 -1.660 0.535 -5.307 1.00 0.00 H new ATOM 32 P DC A 2 1.013 9.400 -5.543 1.00 0.00 P ATOM 33 OP1 DC A 2 0.115 10.494 -5.973 1.00 0.00 O ATOM 34 OP2 DC A 2 2.275 9.719 -4.838 1.00 0.00 O ATOM 35 O5' DC A 2 0.167 8.361 -4.640 1.00 0.00 O ATOM 36 C5' DC A 2 -1.129 7.943 -5.034 1.00 0.00 C ATOM 37 C4' DC A 2 -1.731 6.914 -4.070 1.00 0.00 C ATOM 38 O4' DC A 2 -0.990 5.705 -4.109 1.00 0.00 O ATOM 39 C3' DC A 2 -1.785 7.387 -2.608 1.00 0.00 C ATOM 40 O3' DC A 2 -3.111 7.192 -2.133 1.00 0.00 O ATOM 41 C2' DC A 2 -0.761 6.469 -1.936 1.00 0.00 C ATOM 42 C1' DC A 2 -0.909 5.210 -2.788 1.00 0.00 C ATOM 43 N1 DC A 2 0.206 4.227 -2.681 1.00 0.00 N ATOM 44 C2 DC A 2 -0.097 2.869 -2.485 1.00 0.00 C ATOM 45 O2 DC A 2 -1.249 2.481 -2.288 1.00 0.00 O ATOM 46 N3 DC A 2 0.913 1.955 -2.543 1.00 0.00 N ATOM 47 C4 DC A 2 2.171 2.338 -2.778 1.00 0.00 C ATOM 48 N4 DC A 2 3.109 1.400 -2.862 1.00 0.00 N ATOM 49 C5 DC A 2 2.517 3.718 -2.958 1.00 0.00 C ATOM 50 C6 DC A 2 1.508 4.620 -2.900 1.00 0.00 C ATOM 0 H5' DC A 2 -1.080 7.514 -6.035 1.00 0.00 H new ATOM 0 H5'' DC A 2 -1.786 8.811 -5.091 1.00 0.00 H new ATOM 0 H4' DC A 2 -2.755 6.767 -4.413 1.00 0.00 H new ATOM 0 H3' DC A 2 -1.555 8.437 -2.429 1.00 0.00 H new ATOM 0 H2' DC A 2 0.249 6.878 -1.973 1.00 0.00 H new ATOM 0 H2'' DC A 2 -0.993 6.288 -0.886 1.00 0.00 H new ATOM 0 H1' DC A 2 -1.777 4.643 -2.452 1.00 0.00 H new ATOM 0 H41 DC A 2 4.078 1.663 -3.041 1.00 0.00 H new ATOM 0 H42 DC A 2 2.859 0.418 -2.748 1.00 0.00 H new ATOM 0 H5 DC A 2 3.538 4.025 -3.132 1.00 0.00 H new ATOM 0 H6 DC A 2 1.729 5.669 -3.028 1.00 0.00 H new ATOM 62 P DG A 3 -3.647 7.818 -0.740 1.00 0.00 P ATOM 63 OP1 DG A 3 -5.128 7.778 -0.765 1.00 0.00 O ATOM 64 OP2 DG A 3 -2.957 9.106 -0.503 1.00 0.00 O ATOM 65 O5' DG A 3 -3.124 6.758 0.353 1.00 0.00 O ATOM 66 C5' DG A 3 -3.724 5.483 0.508 1.00 0.00 C ATOM 67 C4' DG A 3 -2.905 4.599 1.459 1.00 0.00 C ATOM 68 O4' DG A 3 -1.681 4.234 0.830 1.00 0.00 O ATOM 69 C3' DG A 3 -2.559 5.312 2.781 1.00 0.00 C ATOM 70 O3' DG A 3 -2.681 4.451 3.900 1.00 0.00 O ATOM 71 C2' DG A 3 -1.084 5.632 2.584 1.00 0.00 C ATOM 72 C1' DG A 3 -0.654 4.405 1.783 1.00 0.00 C ATOM 73 N9 DG A 3 0.687 4.524 1.162 1.00 0.00 N ATOM 74 C8 DG A 3 1.437 5.649 0.920 1.00 0.00 C ATOM 75 N7 DG A 3 2.648 5.411 0.500 1.00 0.00 N ATOM 76 C5 DG A 3 2.720 4.020 0.464 1.00 0.00 C ATOM 77 C6 DG A 3 3.809 3.158 0.112 1.00 0.00 C ATOM 78 O6 DG A 3 4.944 3.465 -0.253 1.00 0.00 O ATOM 79 N1 DG A 3 3.481 1.810 0.214 1.00 0.00 N ATOM 80 C2 DG A 3 2.242 1.345 0.599 1.00 0.00 C ATOM 81 N2 DG A 3 2.091 0.025 0.627 1.00 0.00 N ATOM 82 N3 DG A 3 1.220 2.141 0.948 1.00 0.00 N ATOM 83 C4 DG A 3 1.518 3.470 0.855 1.00 0.00 C ATOM 0 H5' DG A 3 -3.808 4.997 -0.464 1.00 0.00 H new ATOM 0 H5'' DG A 3 -4.736 5.599 0.895 1.00 0.00 H new ATOM 0 H4' DG A 3 -3.519 3.727 1.686 1.00 0.00 H new ATOM 0 H3' DG A 3 -3.211 6.163 2.977 1.00 0.00 H new ATOM 0 H2' DG A 3 -0.928 6.562 2.038 1.00 0.00 H new ATOM 0 H2'' DG A 3 -0.547 5.723 3.528 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.535 3.537 2.431 1.00 0.00 H new ATOM 0 H8 DG A 3 1.055 6.649 1.066 1.00 0.00 H new ATOM 0 H1 DG A 3 4.202 1.124 -0.010 1.00 0.00 H new ATOM 0 H21 DG A 3 1.197 -0.380 0.904 1.00 0.00 H new ATOM 0 H22 DG A 3 2.869 -0.583 0.372 1.00 0.00 H new ATOM 95 P DA A 4 -4.082 4.219 4.665 1.00 0.00 P ATOM 96 OP1 DA A 4 -5.193 4.266 3.687 1.00 0.00 O ATOM 97 OP2 DA A 4 -4.106 5.102 5.852 1.00 0.00 O ATOM 98 O5' DA A 4 -3.894 2.699 5.165 1.00 0.00 O ATOM 99 C5' DA A 4 -4.087 1.592 4.298 1.00 0.00 C ATOM 100 C4' DA A 4 -3.015 0.518 4.521 1.00 0.00 C ATOM 101 O4' DA A 4 -1.784 0.990 3.996 1.00 0.00 O ATOM 102 C3' DA A 4 -2.792 0.156 5.999 1.00 0.00 C ATOM 103 O3' DA A 4 -2.823 -1.257 6.129 1.00 0.00 O ATOM 104 C2' DA A 4 -1.425 0.782 6.283 1.00 0.00 C ATOM 105 C1' DA A 4 -0.753 0.706 4.916 1.00 0.00 C ATOM 106 N9 DA A 4 0.331 1.702 4.742 1.00 0.00 N ATOM 107 C8 DA A 4 0.276 3.064 4.920 1.00 0.00 C ATOM 108 N7 DA A 4 1.376 3.696 4.612 1.00 0.00 N ATOM 109 C5 DA A 4 2.233 2.674 4.210 1.00 0.00 C ATOM 110 C6 DA A 4 3.567 2.654 3.738 1.00 0.00 C ATOM 111 N6 DA A 4 4.300 3.754 3.554 1.00 0.00 N ATOM 112 N1 DA A 4 4.144 1.473 3.442 1.00 0.00 N ATOM 113 C2 DA A 4 3.423 0.362 3.593 1.00 0.00 C ATOM 114 N3 DA A 4 2.164 0.243 4.005 1.00 0.00 N ATOM 115 C4 DA A 4 1.611 1.452 4.303 1.00 0.00 C ATOM 0 H5' DA A 4 -4.058 1.929 3.262 1.00 0.00 H new ATOM 0 H5'' DA A 4 -5.075 1.163 4.466 1.00 0.00 H new ATOM 0 H4' DA A 4 -3.369 -0.382 4.018 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.541 0.518 6.704 1.00 0.00 H new ATOM 0 H2' DA A 4 -1.512 1.809 6.639 1.00 0.00 H new ATOM 0 H2'' DA A 4 -0.872 0.228 7.041 1.00 0.00 H new ATOM 0 H1' DA A 4 -0.287 -0.270 4.782 1.00 0.00 H new ATOM 0 H8 DA A 4 -0.606 3.570 5.285 1.00 0.00 H new ATOM 0 H61 DA A 4 5.258 3.677 3.211 1.00 0.00 H new ATOM 0 H62 DA A 4 3.903 4.671 3.756 1.00 0.00 H new ATOM 0 H2 DA A 4 3.927 -0.562 3.349 1.00 0.00 H new ATOM 127 P DA A 5 -2.594 -2.024 7.535 1.00 0.00 P ATOM 128 OP1 DA A 5 -3.370 -3.284 7.511 1.00 0.00 O ATOM 129 OP2 DA A 5 -2.786 -1.066 8.649 1.00 0.00 O ATOM 130 O5' DA A 5 -1.027 -2.380 7.440 1.00 0.00 O ATOM 131 C5' DA A 5 -0.544 -3.267 6.447 1.00 0.00 C ATOM 132 C4' DA A 5 0.983 -3.346 6.473 1.00 0.00 C ATOM 133 O4' DA A 5 1.544 -2.079 6.160 1.00 0.00 O ATOM 134 C3' DA A 5 1.559 -3.790 7.828 1.00 0.00 C ATOM 135 O3' DA A 5 2.527 -4.819 7.673 1.00 0.00 O ATOM 136 C2' DA A 5 2.251 -2.524 8.316 1.00 0.00 C ATOM 137 C1' DA A 5 2.676 -1.913 6.985 1.00 0.00 C ATOM 138 N9 DA A 5 3.059 -0.489 7.100 1.00 0.00 N ATOM 139 C8 DA A 5 2.312 0.571 7.552 1.00 0.00 C ATOM 140 N7 DA A 5 2.934 1.718 7.526 1.00 0.00 N ATOM 141 C5 DA A 5 4.189 1.397 7.009 1.00 0.00 C ATOM 142 C6 DA A 5 5.340 2.162 6.699 1.00 0.00 C ATOM 143 N6 DA A 5 5.410 3.485 6.863 1.00 0.00 N ATOM 144 N1 DA A 5 6.428 1.541 6.207 1.00 0.00 N ATOM 145 C2 DA A 5 6.376 0.224 6.017 1.00 0.00 C ATOM 146 N3 DA A 5 5.366 -0.610 6.260 1.00 0.00 N ATOM 147 C4 DA A 5 4.280 0.049 6.760 1.00 0.00 C ATOM 0 H5' DA A 5 -0.877 -2.933 5.464 1.00 0.00 H new ATOM 0 H5'' DA A 5 -0.965 -4.260 6.606 1.00 0.00 H new ATOM 0 H4' DA A 5 1.247 -4.100 5.732 1.00 0.00 H new ATOM 0 H3' DA A 5 0.797 -4.187 8.499 1.00 0.00 H new ATOM 0 H2' DA A 5 1.579 -1.873 8.876 1.00 0.00 H new ATOM 0 H2'' DA A 5 3.101 -2.739 8.964 1.00 0.00 H new ATOM 0 H1' DA A 5 3.569 -2.396 6.588 1.00 0.00 H new ATOM 0 H8 DA A 5 1.295 0.464 7.900 1.00 0.00 H new ATOM 0 H61 DA A 5 6.266 3.984 6.622 1.00 0.00 H new ATOM 0 H62 DA A 5 4.607 3.997 7.229 1.00 0.00 H new ATOM 0 H2 DA A 5 7.270 -0.227 5.613 1.00 0.00 H new ATOM 159 P DA A 6 2.116 -6.383 7.590 1.00 0.00 P ATOM 160 OP1 DA A 6 0.654 -6.495 7.398 1.00 0.00 O ATOM 161 OP2 DA A 6 2.746 -7.055 8.750 1.00 0.00 O ATOM 162 O5' DA A 6 2.866 -6.931 6.257 1.00 0.00 O ATOM 163 C5' DA A 6 2.567 -6.516 4.931 1.00 0.00 C ATOM 164 C4' DA A 6 1.183 -6.977 4.425 1.00 0.00 C ATOM 165 O4' DA A 6 0.302 -5.859 4.370 1.00 0.00 O ATOM 166 C3' DA A 6 1.244 -7.563 3.007 1.00 0.00 C ATOM 167 O3' DA A 6 0.258 -8.578 2.877 1.00 0.00 O ATOM 168 C2' DA A 6 0.963 -6.325 2.164 1.00 0.00 C ATOM 169 C1' DA A 6 -0.066 -5.597 3.026 1.00 0.00 C ATOM 170 N9 DA A 6 -0.094 -4.142 2.735 1.00 0.00 N ATOM 171 C8 DA A 6 0.935 -3.237 2.821 1.00 0.00 C ATOM 172 N7 DA A 6 0.644 -2.046 2.378 1.00 0.00 N ATOM 173 C5 DA A 6 -0.686 -2.152 1.985 1.00 0.00 C ATOM 174 C6 DA A 6 -1.610 -1.244 1.410 1.00 0.00 C ATOM 175 N6 DA A 6 -1.321 0.024 1.106 1.00 0.00 N ATOM 176 N1 DA A 6 -2.857 -1.671 1.136 1.00 0.00 N ATOM 177 C2 DA A 6 -3.174 -2.934 1.415 1.00 0.00 C ATOM 178 N3 DA A 6 -2.408 -3.883 1.948 1.00 0.00 N ATOM 179 C4 DA A 6 -1.151 -3.426 2.215 1.00 0.00 C ATOM 0 H5' DA A 6 3.334 -6.901 4.259 1.00 0.00 H new ATOM 0 H5'' DA A 6 2.616 -5.428 4.882 1.00 0.00 H new ATOM 0 H4' DA A 6 0.836 -7.744 5.118 1.00 0.00 H new ATOM 0 H3' DA A 6 2.177 -8.051 2.724 1.00 0.00 H new ATOM 0 H2' DA A 6 1.860 -5.727 2.002 1.00 0.00 H new ATOM 0 H2'' DA A 6 0.568 -6.579 1.180 1.00 0.00 H new ATOM 0 H1' DA A 6 -1.076 -5.949 2.819 1.00 0.00 H new ATOM 0 H8 DA A 6 1.905 -3.491 3.222 1.00 0.00 H new ATOM 0 H61 DA A 6 -2.034 0.625 0.693 1.00 0.00 H new ATOM 0 H62 DA A 6 -0.387 0.392 1.287 1.00 0.00 H new ATOM 0 H2 DA A 6 -4.186 -3.227 1.177 1.00 0.00 H new ATOM 191 P DG A 7 0.115 -9.503 1.555 1.00 0.00 P ATOM 192 OP1 DG A 7 -0.615 -10.735 1.929 1.00 0.00 O ATOM 193 OP2 DG A 7 1.439 -9.608 0.901 1.00 0.00 O ATOM 194 O5' DG A 7 -0.841 -8.622 0.605 1.00 0.00 O ATOM 195 C5' DG A 7 -2.179 -8.335 0.970 1.00 0.00 C ATOM 196 C4' DG A 7 -2.837 -7.399 -0.047 1.00 0.00 C ATOM 197 O4' DG A 7 -2.145 -6.159 -0.057 1.00 0.00 O ATOM 198 C3' DG A 7 -2.832 -7.963 -1.477 1.00 0.00 C ATOM 199 O3' DG A 7 -4.132 -7.811 -2.038 1.00 0.00 O ATOM 200 C2' DG A 7 -1.767 -7.101 -2.148 1.00 0.00 C ATOM 201 C1' DG A 7 -1.897 -5.779 -1.394 1.00 0.00 C ATOM 202 N9 DG A 7 -0.677 -4.934 -1.460 1.00 0.00 N ATOM 203 C8 DG A 7 0.633 -5.322 -1.318 1.00 0.00 C ATOM 204 N7 DG A 7 1.501 -4.360 -1.457 1.00 0.00 N ATOM 205 C5 DG A 7 0.715 -3.238 -1.706 1.00 0.00 C ATOM 206 C6 DG A 7 1.102 -1.884 -1.971 1.00 0.00 C ATOM 207 O6 DG A 7 2.238 -1.418 -2.052 1.00 0.00 O ATOM 208 N1 DG A 7 0.012 -1.040 -2.164 1.00 0.00 N ATOM 209 C2 DG A 7 -1.300 -1.464 -2.151 1.00 0.00 C ATOM 210 N2 DG A 7 -2.225 -0.530 -2.354 1.00 0.00 N ATOM 211 N3 DG A 7 -1.674 -2.738 -1.944 1.00 0.00 N ATOM 212 C4 DG A 7 -0.622 -3.578 -1.712 1.00 0.00 C ATOM 0 H5' DG A 7 -2.199 -7.876 1.958 1.00 0.00 H new ATOM 0 H5'' DG A 7 -2.748 -9.262 1.037 1.00 0.00 H new ATOM 0 H4' DG A 7 -3.876 -7.280 0.261 1.00 0.00 H new ATOM 0 H3' DG A 7 -2.609 -9.025 -1.576 1.00 0.00 H new ATOM 0 H2' DG A 7 -0.771 -7.532 -2.045 1.00 0.00 H new ATOM 0 H2'' DG A 7 -1.954 -6.981 -3.215 1.00 0.00 H new ATOM 0 H1' DG A 7 -2.685 -5.169 -1.835 1.00 0.00 H new ATOM 0 H8 DG A 7 0.920 -6.342 -1.108 1.00 0.00 H new ATOM 0 H1 DG A 7 0.195 -0.049 -2.325 1.00 0.00 H new ATOM 0 H21 DG A 7 -3.213 -0.783 -2.356 1.00 0.00 H new ATOM 0 H22 DG A 7 -1.946 0.439 -2.508 1.00 0.00 H new ATOM 224 P DC A 8 -4.519 -8.302 -3.533 1.00 0.00 P ATOM 225 OP1 DC A 8 -5.910 -8.807 -3.513 1.00 0.00 O ATOM 226 OP2 DC A 8 -3.437 -9.156 -4.071 1.00 0.00 O ATOM 227 O5' DC A 8 -4.504 -6.911 -4.345 1.00 0.00 O ATOM 228 C5' DC A 8 -5.474 -5.910 -4.091 1.00 0.00 C ATOM 229 C4' DC A 8 -5.232 -4.669 -4.956 1.00 0.00 C ATOM 230 O4' DC A 8 -3.989 -4.089 -4.589 1.00 0.00 O ATOM 231 C3' DC A 8 -5.180 -4.985 -6.461 1.00 0.00 C ATOM 232 O3' DC A 8 -5.935 -4.045 -7.205 1.00 0.00 O ATOM 233 C2' DC A 8 -3.697 -4.837 -6.781 1.00 0.00 C ATOM 234 C1' DC A 8 -3.295 -3.759 -5.773 1.00 0.00 C ATOM 235 N1 DC A 8 -1.830 -3.683 -5.519 1.00 0.00 N ATOM 236 C2 DC A 8 -1.167 -2.466 -5.720 1.00 0.00 C ATOM 237 O2 DC A 8 -1.764 -1.463 -6.112 1.00 0.00 O ATOM 238 N3 DC A 8 0.173 -2.401 -5.488 1.00 0.00 N ATOM 239 C4 DC A 8 0.852 -3.471 -5.066 1.00 0.00 C ATOM 240 N4 DC A 8 2.155 -3.337 -4.836 1.00 0.00 N ATOM 241 C5 DC A 8 0.203 -4.733 -4.850 1.00 0.00 C ATOM 242 C6 DC A 8 -1.132 -4.788 -5.087 1.00 0.00 C ATOM 0 H5' DC A 8 -5.446 -5.633 -3.037 1.00 0.00 H new ATOM 0 H5'' DC A 8 -6.470 -6.306 -4.290 1.00 0.00 H new ATOM 0 H4' DC A 8 -6.069 -3.993 -4.783 1.00 0.00 H new ATOM 0 H3' DC A 8 -5.592 -5.964 -6.707 1.00 0.00 H new ATOM 0 H2' DC A 8 -3.147 -5.767 -6.634 1.00 0.00 H new ATOM 0 H2'' DC A 8 -3.525 -4.525 -7.811 1.00 0.00 H new ATOM 0 HO3' DC A 8 -5.885 -4.266 -8.158 1.00 0.00 H new ATOM 0 H1' DC A 8 -3.550 -2.773 -6.162 1.00 0.00 H new ATOM 0 H41 DC A 8 2.701 -4.136 -4.513 1.00 0.00 H new ATOM 0 H42 DC A 8 2.609 -2.435 -4.983 1.00 0.00 H new ATOM 0 H5 DC A 8 0.753 -5.600 -4.514 1.00 0.00 H new ATOM 0 H6 DC A 8 -1.658 -5.719 -4.933 1.00 0.00 H new TER 255 DC A 8