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 -38:sc= 0.0356 USER MOD Single : A 7 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 4.695 -0.202 10.561 1.00 0.00 O ATOM 2 C5' DG A 1 4.427 1.100 10.080 1.00 0.00 C ATOM 3 C4' DG A 1 5.320 1.368 8.861 1.00 0.00 C ATOM 4 O4' DG A 1 5.001 0.395 7.867 1.00 0.00 O ATOM 5 C3' DG A 1 5.034 2.736 8.240 1.00 0.00 C ATOM 6 O3' DG A 1 6.215 3.176 7.590 1.00 0.00 O ATOM 7 C2' DG A 1 3.877 2.416 7.294 1.00 0.00 C ATOM 8 C1' DG A 1 4.204 0.990 6.843 1.00 0.00 C ATOM 9 N9 DG A 1 3.005 0.151 6.559 1.00 0.00 N ATOM 10 C8 DG A 1 1.789 0.083 7.210 1.00 0.00 C ATOM 11 N7 DG A 1 0.978 -0.824 6.747 1.00 0.00 N ATOM 12 C5 DG A 1 1.681 -1.383 5.676 1.00 0.00 C ATOM 13 C6 DG A 1 1.317 -2.410 4.738 1.00 0.00 C ATOM 14 O6 DG A 1 0.290 -3.082 4.665 1.00 0.00 O ATOM 15 N1 DG A 1 2.291 -2.647 3.787 1.00 0.00 N ATOM 16 C2 DG A 1 3.469 -1.968 3.716 1.00 0.00 C ATOM 17 N2 DG A 1 4.285 -2.294 2.742 1.00 0.00 N ATOM 18 N3 DG A 1 3.847 -1.018 4.574 1.00 0.00 N ATOM 19 C4 DG A 1 2.908 -0.766 5.535 1.00 0.00 C ATOM 0 H5' DG A 1 4.620 1.838 10.859 1.00 0.00 H new ATOM 0 H5'' DG A 1 3.376 1.193 9.806 1.00 0.00 H new ATOM 0 H4' DG A 1 6.360 1.328 9.184 1.00 0.00 H new ATOM 0 H3' DG A 1 4.767 3.543 8.922 1.00 0.00 H new ATOM 0 H2' DG A 1 2.913 2.471 7.799 1.00 0.00 H new ATOM 0 H2'' DG A 1 3.837 3.109 6.453 1.00 0.00 H new ATOM 0 HO5' DG A 1 4.852 -0.804 9.804 1.00 0.00 H new ATOM 0 H1' DG A 1 4.736 1.046 5.893 1.00 0.00 H new ATOM 0 H8 DG A 1 1.532 0.730 8.036 1.00 0.00 H new ATOM 0 H1 DG A 1 2.117 -3.376 3.095 1.00 0.00 H new ATOM 0 H21 DG A 1 5.180 -1.815 2.645 1.00 0.00 H new ATOM 0 H22 DG A 1 4.024 -3.026 2.082 1.00 0.00 H new ATOM 32 P DC A 2 6.358 4.661 6.987 1.00 0.00 P ATOM 33 OP1 DC A 2 7.795 4.991 6.904 1.00 0.00 O ATOM 34 OP2 DC A 2 5.428 5.547 7.723 1.00 0.00 O ATOM 35 O5' DC A 2 5.792 4.443 5.499 1.00 0.00 O ATOM 36 C5' DC A 2 6.520 3.685 4.545 1.00 0.00 C ATOM 37 C4' DC A 2 5.666 3.419 3.305 1.00 0.00 C ATOM 38 O4' DC A 2 4.601 2.513 3.590 1.00 0.00 O ATOM 39 C3' DC A 2 5.052 4.682 2.677 1.00 0.00 C ATOM 40 O3' DC A 2 5.552 4.799 1.351 1.00 0.00 O ATOM 41 C2' DC A 2 3.578 4.312 2.689 1.00 0.00 C ATOM 42 C1' DC A 2 3.565 2.782 2.665 1.00 0.00 C ATOM 43 N1 DC A 2 2.318 2.089 3.099 1.00 0.00 N ATOM 44 C2 DC A 2 1.912 0.938 2.415 1.00 0.00 C ATOM 45 O2 DC A 2 2.548 0.489 1.461 1.00 0.00 O ATOM 46 N3 DC A 2 0.791 0.275 2.807 1.00 0.00 N ATOM 47 C4 DC A 2 0.089 0.728 3.832 1.00 0.00 C ATOM 48 N4 DC A 2 -0.952 0.019 4.182 1.00 0.00 N ATOM 49 C5 DC A 2 0.453 1.896 4.564 1.00 0.00 C ATOM 50 C6 DC A 2 1.540 2.574 4.118 1.00 0.00 C ATOM 0 H5' DC A 2 6.834 2.739 4.987 1.00 0.00 H new ATOM 0 H5'' DC A 2 7.426 4.221 4.261 1.00 0.00 H new ATOM 0 H4' DC A 2 6.365 2.990 2.587 1.00 0.00 H new ATOM 0 H3' DC A 2 5.263 5.629 3.175 1.00 0.00 H new ATOM 0 H2' DC A 2 3.079 4.699 3.578 1.00 0.00 H new ATOM 0 H2'' DC A 2 3.058 4.727 1.825 1.00 0.00 H new ATOM 0 H1' DC A 2 3.666 2.415 1.644 1.00 0.00 H new ATOM 0 H41 DC A 2 -1.533 0.318 4.966 1.00 0.00 H new ATOM 0 H42 DC A 2 -1.184 -0.833 3.671 1.00 0.00 H new ATOM 0 H5 DC A 2 -0.107 2.224 5.428 1.00 0.00 H new ATOM 0 H6 DC A 2 1.798 3.517 4.576 1.00 0.00 H new ATOM 62 P DG A 3 5.070 5.951 0.324 1.00 0.00 P ATOM 63 OP1 DG A 3 6.092 6.080 -0.735 1.00 0.00 O ATOM 64 OP2 DG A 3 4.650 7.134 1.106 1.00 0.00 O ATOM 65 O5' DG A 3 3.756 5.287 -0.331 1.00 0.00 O ATOM 66 C5' DG A 3 3.841 4.092 -1.088 1.00 0.00 C ATOM 67 C4' DG A 3 2.470 3.622 -1.593 1.00 0.00 C ATOM 68 O4' DG A 3 1.618 3.299 -0.498 1.00 0.00 O ATOM 69 C3' DG A 3 1.740 4.655 -2.460 1.00 0.00 C ATOM 70 O3' DG A 3 1.136 3.930 -3.520 1.00 0.00 O ATOM 71 C2' DG A 3 0.745 5.241 -1.461 1.00 0.00 C ATOM 72 C1' DG A 3 0.388 3.992 -0.662 1.00 0.00 C ATOM 73 N9 DG A 3 -0.211 4.241 0.672 1.00 0.00 N ATOM 74 C8 DG A 3 0.083 5.224 1.579 1.00 0.00 C ATOM 75 N7 DG A 3 -0.431 5.049 2.769 1.00 0.00 N ATOM 76 C5 DG A 3 -1.229 3.907 2.598 1.00 0.00 C ATOM 77 C6 DG A 3 -2.174 3.254 3.469 1.00 0.00 C ATOM 78 O6 DG A 3 -2.485 3.512 4.629 1.00 0.00 O ATOM 79 N1 DG A 3 -2.821 2.179 2.881 1.00 0.00 N ATOM 80 C2 DG A 3 -2.578 1.748 1.610 1.00 0.00 C ATOM 81 N2 DG A 3 -3.192 0.666 1.192 1.00 0.00 N ATOM 82 N3 DG A 3 -1.721 2.328 0.777 1.00 0.00 N ATOM 83 C4 DG A 3 -1.091 3.412 1.318 1.00 0.00 C ATOM 0 H5' DG A 3 4.288 3.308 -0.476 1.00 0.00 H new ATOM 0 H5'' DG A 3 4.504 4.250 -1.939 1.00 0.00 H new ATOM 0 H4' DG A 3 2.680 2.749 -2.210 1.00 0.00 H new ATOM 0 H3' DG A 3 2.332 5.443 -2.925 1.00 0.00 H new ATOM 0 H2' DG A 3 1.190 6.018 -0.839 1.00 0.00 H new ATOM 0 H2'' DG A 3 -0.123 5.683 -1.950 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.380 3.441 -1.204 1.00 0.00 H new ATOM 0 H8 DG A 3 0.693 6.080 1.330 1.00 0.00 H new ATOM 0 H1 DG A 3 -3.520 1.680 3.431 1.00 0.00 H new ATOM 0 H21 DG A 3 -3.029 0.321 0.246 1.00 0.00 H new ATOM 0 H22 DG A 3 -3.832 0.171 1.813 1.00 0.00 H new ATOM 95 P DA A 4 0.182 4.600 -4.631 1.00 0.00 P ATOM 96 OP1 DA A 4 0.470 3.963 -5.934 1.00 0.00 O ATOM 97 OP2 DA A 4 0.243 6.072 -4.493 1.00 0.00 O ATOM 98 O5' DA A 4 -1.261 4.100 -4.119 1.00 0.00 O ATOM 99 C5' DA A 4 -1.625 2.726 -4.182 1.00 0.00 C ATOM 100 C4' DA A 4 -3.097 2.508 -3.814 1.00 0.00 C ATOM 101 O4' DA A 4 -3.298 2.788 -2.440 1.00 0.00 O ATOM 102 C3' DA A 4 -4.022 3.406 -4.647 1.00 0.00 C ATOM 103 O3' DA A 4 -5.182 2.633 -4.912 1.00 0.00 O ATOM 104 C2' DA A 4 -4.369 4.488 -3.630 1.00 0.00 C ATOM 105 C1' DA A 4 -4.400 3.664 -2.346 1.00 0.00 C ATOM 106 N9 DA A 4 -4.228 4.472 -1.127 1.00 0.00 N ATOM 107 C8 DA A 4 -3.156 5.251 -0.794 1.00 0.00 C ATOM 108 N7 DA A 4 -3.193 5.703 0.435 1.00 0.00 N ATOM 109 C5 DA A 4 -4.402 5.194 0.930 1.00 0.00 C ATOM 110 C6 DA A 4 -5.071 5.235 2.176 1.00 0.00 C ATOM 111 N6 DA A 4 -4.583 5.792 3.271 1.00 0.00 N ATOM 112 N1 DA A 4 -6.279 4.672 2.331 1.00 0.00 N ATOM 113 C2 DA A 4 -6.792 4.050 1.270 1.00 0.00 C ATOM 114 N3 DA A 4 -6.274 3.885 0.063 1.00 0.00 N ATOM 115 C4 DA A 4 -5.057 4.481 -0.038 1.00 0.00 C ATOM 0 H5' DA A 4 -0.993 2.151 -3.505 1.00 0.00 H new ATOM 0 H5'' DA A 4 -1.442 2.348 -5.188 1.00 0.00 H new ATOM 0 H4' DA A 4 -3.340 1.467 -4.025 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.617 3.791 -5.583 1.00 0.00 H new ATOM 0 H2' DA A 4 -3.621 5.280 -3.596 1.00 0.00 H new ATOM 0 H2'' DA A 4 -5.327 4.963 -3.841 1.00 0.00 H new ATOM 0 H1' DA A 4 -5.368 3.171 -2.261 1.00 0.00 H new ATOM 0 H8 DA A 4 -2.352 5.474 -1.480 1.00 0.00 H new ATOM 0 H61 DA A 4 -5.126 5.782 4.134 1.00 0.00 H new ATOM 0 H62 DA A 4 -3.663 6.232 3.253 1.00 0.00 H new ATOM 0 H2 DA A 4 -7.771 3.618 1.416 1.00 0.00 H new ATOM 127 P DA A 5 -6.063 2.800 -6.247 1.00 0.00 P ATOM 128 OP1 DA A 5 -5.623 3.993 -7.001 1.00 0.00 O ATOM 129 OP2 DA A 5 -7.490 2.568 -5.934 1.00 0.00 O ATOM 130 O5' DA A 5 -5.428 1.464 -6.896 1.00 0.00 O ATOM 131 C5' DA A 5 -5.887 0.188 -6.474 1.00 0.00 C ATOM 132 C4' DA A 5 -4.790 -0.882 -6.555 1.00 0.00 C ATOM 133 O4' DA A 5 -3.808 -0.544 -5.580 1.00 0.00 O ATOM 134 C3' DA A 5 -5.307 -2.279 -6.160 1.00 0.00 C ATOM 135 O3' DA A 5 -4.699 -3.231 -7.022 1.00 0.00 O ATOM 136 C2' DA A 5 -4.846 -2.391 -4.702 1.00 0.00 C ATOM 137 C1' DA A 5 -3.503 -1.681 -4.802 1.00 0.00 C ATOM 138 N9 DA A 5 -2.887 -1.232 -3.532 1.00 0.00 N ATOM 139 C8 DA A 5 -3.465 -0.968 -2.311 1.00 0.00 C ATOM 140 N7 DA A 5 -2.660 -0.413 -1.443 1.00 0.00 N ATOM 141 C5 DA A 5 -1.448 -0.330 -2.140 1.00 0.00 C ATOM 142 C6 DA A 5 -0.161 0.181 -1.851 1.00 0.00 C ATOM 143 N6 DA A 5 0.163 0.821 -0.744 1.00 0.00 N ATOM 144 N1 DA A 5 0.836 0.079 -2.733 1.00 0.00 N ATOM 145 C2 DA A 5 0.575 -0.494 -3.899 1.00 0.00 C ATOM 146 N3 DA A 5 -0.582 -0.987 -4.328 1.00 0.00 N ATOM 147 C4 DA A 5 -1.566 -0.875 -3.392 1.00 0.00 C ATOM 0 H5' DA A 5 -6.732 -0.114 -7.092 1.00 0.00 H new ATOM 0 H5'' DA A 5 -6.250 0.256 -5.449 1.00 0.00 H new ATOM 0 H4' DA A 5 -4.418 -0.911 -7.579 1.00 0.00 H new ATOM 0 H3' DA A 5 -6.381 -2.444 -6.249 1.00 0.00 H new ATOM 0 H2' DA A 5 -5.528 -1.899 -4.009 1.00 0.00 H new ATOM 0 H2'' DA A 5 -4.748 -3.425 -4.373 1.00 0.00 H new ATOM 0 H1' DA A 5 -2.765 -2.376 -5.204 1.00 0.00 H new ATOM 0 H8 DA A 5 -4.496 -1.200 -2.089 1.00 0.00 H new ATOM 0 H61 DA A 5 1.116 1.159 -0.611 1.00 0.00 H new ATOM 0 H62 DA A 5 -0.539 0.977 -0.021 1.00 0.00 H new ATOM 0 H2 DA A 5 1.405 -0.570 -4.585 1.00 0.00 H new ATOM 159 P DG A 6 -4.940 -4.823 -6.882 1.00 0.00 P ATOM 160 OP1 DG A 6 -4.692 -5.445 -8.200 1.00 0.00 O ATOM 161 OP2 DG A 6 -6.222 -5.043 -6.178 1.00 0.00 O ATOM 162 O5' DG A 6 -3.730 -5.217 -5.894 1.00 0.00 O ATOM 163 C5' DG A 6 -2.382 -5.058 -6.305 1.00 0.00 C ATOM 164 C4' DG A 6 -1.408 -5.179 -5.131 1.00 0.00 C ATOM 165 O4' DG A 6 -1.727 -4.280 -4.084 1.00 0.00 O ATOM 166 C3' DG A 6 -1.330 -6.578 -4.515 1.00 0.00 C ATOM 167 O3' DG A 6 -0.260 -7.280 -5.132 1.00 0.00 O ATOM 168 C2' DG A 6 -1.112 -6.289 -3.023 1.00 0.00 C ATOM 169 C1' DG A 6 -1.073 -4.765 -2.937 1.00 0.00 C ATOM 170 N9 DG A 6 -1.640 -4.202 -1.689 1.00 0.00 N ATOM 171 C8 DG A 6 -2.858 -4.367 -1.048 1.00 0.00 C ATOM 172 N7 DG A 6 -2.965 -3.744 0.091 1.00 0.00 N ATOM 173 C5 DG A 6 -1.732 -3.122 0.252 1.00 0.00 C ATOM 174 C6 DG A 6 -1.233 -2.277 1.302 1.00 0.00 C ATOM 175 O6 DG A 6 -1.785 -1.906 2.337 1.00 0.00 O ATOM 176 N1 DG A 6 0.065 -1.859 1.086 1.00 0.00 N ATOM 177 C2 DG A 6 0.817 -2.228 0.015 1.00 0.00 C ATOM 178 N2 DG A 6 2.033 -1.739 -0.063 1.00 0.00 N ATOM 179 N3 DG A 6 0.388 -3.014 -0.972 1.00 0.00 N ATOM 180 C4 DG A 6 -0.908 -3.421 -0.811 1.00 0.00 C ATOM 0 H5' DG A 6 -2.260 -4.084 -6.779 1.00 0.00 H new ATOM 0 H5'' DG A 6 -2.140 -5.810 -7.056 1.00 0.00 H new ATOM 0 H4' DG A 6 -0.442 -4.941 -5.577 1.00 0.00 H new ATOM 0 H3' DG A 6 -2.207 -7.210 -4.655 1.00 0.00 H new ATOM 0 H2' DG A 6 -1.918 -6.701 -2.416 1.00 0.00 H new ATOM 0 H2'' DG A 6 -0.183 -6.732 -2.663 1.00 0.00 H new ATOM 0 H1' DG A 6 -0.033 -4.439 -2.902 1.00 0.00 H new ATOM 0 H8 DG A 6 -3.656 -4.966 -1.461 1.00 0.00 H new ATOM 0 H1 DG A 6 0.486 -1.234 1.773 1.00 0.00 H new ATOM 0 H21 DG A 6 2.633 -1.988 -0.849 1.00 0.00 H new ATOM 0 H22 DG A 6 2.377 -1.110 0.662 1.00 0.00 H new ATOM 192 P DC A 7 0.190 -8.768 -4.690 1.00 0.00 P ATOM 193 OP1 DC A 7 0.815 -9.445 -5.847 1.00 0.00 O ATOM 194 OP2 DC A 7 -0.918 -9.408 -3.952 1.00 0.00 O ATOM 195 O5' DC A 7 1.353 -8.419 -3.636 1.00 0.00 O ATOM 196 C5' DC A 7 2.549 -7.787 -4.059 1.00 0.00 C ATOM 197 C4' DC A 7 3.403 -7.387 -2.854 1.00 0.00 C ATOM 198 O4' DC A 7 2.784 -6.341 -2.127 1.00 0.00 O ATOM 199 C3' DC A 7 3.631 -8.532 -1.864 1.00 0.00 C ATOM 200 O3' DC A 7 4.816 -9.254 -2.143 1.00 0.00 O ATOM 201 C2' DC A 7 3.721 -7.830 -0.516 1.00 0.00 C ATOM 202 C1' DC A 7 3.274 -6.376 -0.804 1.00 0.00 C ATOM 203 N1 DC A 7 2.192 -5.995 0.151 1.00 0.00 N ATOM 204 C2 DC A 7 2.421 -5.022 1.125 1.00 0.00 C ATOM 205 O2 DC A 7 3.500 -4.437 1.207 1.00 0.00 O ATOM 206 N3 DC A 7 1.447 -4.723 2.021 1.00 0.00 N ATOM 207 C4 DC A 7 0.281 -5.347 1.948 1.00 0.00 C ATOM 208 N4 DC A 7 -0.616 -4.994 2.832 1.00 0.00 N ATOM 209 C5 DC A 7 0.001 -6.359 0.979 1.00 0.00 C ATOM 210 C6 DC A 7 0.993 -6.673 0.108 1.00 0.00 C ATOM 0 H5' DC A 7 2.310 -6.904 -4.651 1.00 0.00 H new ATOM 0 H5'' DC A 7 3.114 -8.460 -4.704 1.00 0.00 H new ATOM 0 H4' DC A 7 4.360 -7.081 -3.275 1.00 0.00 H new ATOM 0 H3' DC A 7 2.836 -9.276 -1.908 1.00 0.00 H new ATOM 0 H2' DC A 7 3.075 -8.305 0.222 1.00 0.00 H new ATOM 0 H2'' DC A 7 4.736 -7.862 -0.119 1.00 0.00 H new ATOM 0 HO3' DC A 7 4.923 -9.974 -1.486 1.00 0.00 H new ATOM 0 H1' DC A 7 4.103 -5.678 -0.686 1.00 0.00 H new ATOM 0 H41 DC A 7 -1.535 -5.436 2.830 1.00 0.00 H new ATOM 0 H42 DC A 7 -0.396 -4.276 3.523 1.00 0.00 H new ATOM 0 H5 DC A 7 -0.959 -6.853 0.941 1.00 0.00 H new ATOM 0 H6 DC A 7 0.843 -7.456 -0.621 1.00 0.00 H new TER 223 DC A 7