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 -34:sc= 0.0348 USER MOD Single : A 7 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 4.631 -0.368 10.485 1.00 0.00 O ATOM 2 C5' DG A 1 4.353 0.946 10.044 1.00 0.00 C ATOM 3 C4' DG A 1 5.242 1.260 8.832 1.00 0.00 C ATOM 4 O4' DG A 1 4.931 0.319 7.808 1.00 0.00 O ATOM 5 C3' DG A 1 4.944 2.642 8.252 1.00 0.00 C ATOM 6 O3' DG A 1 6.115 3.096 7.594 1.00 0.00 O ATOM 7 C2' DG A 1 3.778 2.348 7.308 1.00 0.00 C ATOM 8 C1' DG A 1 4.118 0.939 6.811 1.00 0.00 C ATOM 9 N9 DG A 1 2.927 0.096 6.511 1.00 0.00 N ATOM 10 C8 DG A 1 1.719 -0.010 7.171 1.00 0.00 C ATOM 11 N7 DG A 1 0.927 -0.929 6.697 1.00 0.00 N ATOM 12 C5 DG A 1 1.629 -1.448 5.608 1.00 0.00 C ATOM 13 C6 DG A 1 1.281 -2.467 4.657 1.00 0.00 C ATOM 14 O6 DG A 1 0.271 -3.165 4.589 1.00 0.00 O ATOM 15 N1 DG A 1 2.244 -2.658 3.686 1.00 0.00 N ATOM 16 C2 DG A 1 3.402 -1.948 3.611 1.00 0.00 C ATOM 17 N2 DG A 1 4.212 -2.235 2.620 1.00 0.00 N ATOM 18 N3 DG A 1 3.768 -1.007 4.484 1.00 0.00 N ATOM 19 C4 DG A 1 2.838 -0.799 5.466 1.00 0.00 C ATOM 0 H5' DG A 1 4.541 1.661 10.845 1.00 0.00 H new ATOM 0 H5'' DG A 1 3.301 1.039 9.774 1.00 0.00 H new ATOM 0 H4' DG A 1 6.282 1.219 9.156 1.00 0.00 H new ATOM 0 H3' DG A 1 4.683 3.427 8.962 1.00 0.00 H new ATOM 0 H2' DG A 1 2.818 2.378 7.824 1.00 0.00 H new ATOM 0 H2'' DG A 1 3.724 3.067 6.491 1.00 0.00 H new ATOM 0 HO5' DG A 1 4.855 -0.931 9.715 1.00 0.00 H new ATOM 0 H1' DG A 1 4.642 1.032 5.860 1.00 0.00 H new ATOM 0 H8 DG A 1 1.453 0.616 8.010 1.00 0.00 H new ATOM 0 H1 DG A 1 2.077 -3.376 2.981 1.00 0.00 H new ATOM 0 H21 DG A 1 5.093 -1.731 2.519 1.00 0.00 H new ATOM 0 H22 DG A 1 3.961 -2.962 1.950 1.00 0.00 H new ATOM 32 P DC A 2 6.251 4.596 7.024 1.00 0.00 P ATOM 33 OP1 DC A 2 7.690 4.912 6.905 1.00 0.00 O ATOM 34 OP2 DC A 2 5.353 5.467 7.813 1.00 0.00 O ATOM 35 O5' DC A 2 5.639 4.427 5.548 1.00 0.00 O ATOM 36 C5' DC A 2 6.333 3.698 4.550 1.00 0.00 C ATOM 37 C4' DC A 2 5.449 3.491 3.317 1.00 0.00 C ATOM 38 O4' DC A 2 4.380 2.581 3.573 1.00 0.00 O ATOM 39 C3' DC A 2 4.844 4.777 2.733 1.00 0.00 C ATOM 40 O3' DC A 2 5.360 4.953 1.419 1.00 0.00 O ATOM 41 C2' DC A 2 3.365 4.412 2.727 1.00 0.00 C ATOM 42 C1' DC A 2 3.348 2.884 2.654 1.00 0.00 C ATOM 43 N1 DC A 2 2.110 2.168 3.079 1.00 0.00 N ATOM 44 C2 DC A 2 1.732 1.004 2.398 1.00 0.00 C ATOM 45 O2 DC A 2 2.357 0.581 1.424 1.00 0.00 O ATOM 46 N3 DC A 2 0.647 0.299 2.814 1.00 0.00 N ATOM 47 C4 DC A 2 -0.030 0.704 3.876 1.00 0.00 C ATOM 48 N4 DC A 2 -1.043 -0.038 4.241 1.00 0.00 N ATOM 49 C5 DC A 2 0.315 1.871 4.615 1.00 0.00 C ATOM 50 C6 DC A 2 1.356 2.603 4.140 1.00 0.00 C ATOM 0 H5' DC A 2 6.643 2.732 4.948 1.00 0.00 H new ATOM 0 H5'' DC A 2 7.240 4.232 4.268 1.00 0.00 H new ATOM 0 H4' DC A 2 6.139 3.083 2.579 1.00 0.00 H new ATOM 0 H3' DC A 2 5.053 5.705 3.266 1.00 0.00 H new ATOM 0 H2' DC A 2 2.864 4.772 3.625 1.00 0.00 H new ATOM 0 H2'' DC A 2 2.850 4.856 1.875 1.00 0.00 H new ATOM 0 H1' DC A 2 3.442 2.562 1.617 1.00 0.00 H new ATOM 0 H41 DC A 2 -1.602 0.225 5.053 1.00 0.00 H new ATOM 0 H42 DC A 2 -1.275 -0.880 3.714 1.00 0.00 H new ATOM 0 H5 DC A 2 -0.223 2.159 5.506 1.00 0.00 H new ATOM 0 H6 DC A 2 1.595 3.547 4.607 1.00 0.00 H new ATOM 62 P DG A 3 4.853 6.113 0.416 1.00 0.00 P ATOM 63 OP1 DG A 3 5.914 6.352 -0.586 1.00 0.00 O ATOM 64 OP2 DG A 3 4.318 7.232 1.220 1.00 0.00 O ATOM 65 O5' DG A 3 3.621 5.387 -0.325 1.00 0.00 O ATOM 66 C5' DG A 3 3.826 4.210 -1.091 1.00 0.00 C ATOM 67 C4' DG A 3 2.506 3.626 -1.617 1.00 0.00 C ATOM 68 O4' DG A 3 1.626 3.363 -0.529 1.00 0.00 O ATOM 69 C3' DG A 3 1.769 4.545 -2.598 1.00 0.00 C ATOM 70 O3' DG A 3 1.235 3.721 -3.622 1.00 0.00 O ATOM 71 C2' DG A 3 0.705 5.171 -1.705 1.00 0.00 C ATOM 72 C1' DG A 3 0.381 4.003 -0.779 1.00 0.00 C ATOM 73 N9 DG A 3 -0.224 4.356 0.526 1.00 0.00 N ATOM 74 C8 DG A 3 0.042 5.411 1.362 1.00 0.00 C ATOM 75 N7 DG A 3 -0.406 5.267 2.584 1.00 0.00 N ATOM 76 C5 DG A 3 -1.191 4.105 2.492 1.00 0.00 C ATOM 77 C6 DG A 3 -2.088 3.466 3.422 1.00 0.00 C ATOM 78 O6 DG A 3 -2.373 3.772 4.575 1.00 0.00 O ATOM 79 N1 DG A 3 -2.715 2.341 2.909 1.00 0.00 N ATOM 80 C2 DG A 3 -2.508 1.862 1.648 1.00 0.00 C ATOM 81 N2 DG A 3 -3.075 0.728 1.303 1.00 0.00 N ATOM 82 N3 DG A 3 -1.701 2.432 0.762 1.00 0.00 N ATOM 83 C4 DG A 3 -1.082 3.555 1.232 1.00 0.00 C ATOM 0 H5' DG A 3 4.334 3.464 -0.480 1.00 0.00 H new ATOM 0 H5'' DG A 3 4.483 4.435 -1.931 1.00 0.00 H new ATOM 0 H4' DG A 3 2.780 2.716 -2.151 1.00 0.00 H new ATOM 0 H3' DG A 3 2.360 5.311 -3.100 1.00 0.00 H new ATOM 0 H2' DG A 3 1.081 6.037 -1.161 1.00 0.00 H new ATOM 0 H2'' DG A 3 -0.166 5.503 -2.271 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.371 3.390 -1.277 1.00 0.00 H new ATOM 0 H8 DG A 3 0.578 6.291 1.038 1.00 0.00 H new ATOM 0 H1 DG A 3 -3.370 1.841 3.510 1.00 0.00 H new ATOM 0 H21 DG A 3 -2.934 0.352 0.366 1.00 0.00 H new ATOM 0 H22 DG A 3 -3.656 0.224 1.973 1.00 0.00 H new ATOM 95 P DA A 4 0.316 4.285 -4.822 1.00 0.00 P ATOM 96 OP1 DA A 4 0.570 3.467 -6.026 1.00 0.00 O ATOM 97 OP2 DA A 4 0.462 5.756 -4.879 1.00 0.00 O ATOM 98 O5' DA A 4 -1.161 3.945 -4.270 1.00 0.00 O ATOM 99 C5' DA A 4 -1.605 2.599 -4.165 1.00 0.00 C ATOM 100 C4' DA A 4 -3.068 2.499 -3.718 1.00 0.00 C ATOM 101 O4' DA A 4 -3.208 2.875 -2.358 1.00 0.00 O ATOM 102 C3' DA A 4 -3.989 3.372 -4.575 1.00 0.00 C ATOM 103 O3' DA A 4 -5.189 2.639 -4.773 1.00 0.00 O ATOM 104 C2' DA A 4 -4.271 4.532 -3.626 1.00 0.00 C ATOM 105 C1' DA A 4 -4.280 3.790 -2.285 1.00 0.00 C ATOM 106 N9 DA A 4 -4.068 4.656 -1.110 1.00 0.00 N ATOM 107 C8 DA A 4 -3.063 5.563 -0.890 1.00 0.00 C ATOM 108 N7 DA A 4 -3.074 6.102 0.300 1.00 0.00 N ATOM 109 C5 DA A 4 -4.191 5.513 0.901 1.00 0.00 C ATOM 110 C6 DA A 4 -4.788 5.601 2.177 1.00 0.00 C ATOM 111 N6 DA A 4 -4.300 6.301 3.186 1.00 0.00 N ATOM 112 N1 DA A 4 -5.917 4.938 2.452 1.00 0.00 N ATOM 113 C2 DA A 4 -6.433 4.168 1.502 1.00 0.00 C ATOM 114 N3 DA A 4 -5.948 3.932 0.288 1.00 0.00 N ATOM 115 C4 DA A 4 -4.815 4.648 0.043 1.00 0.00 C ATOM 0 H5' DA A 4 -0.974 2.065 -3.454 1.00 0.00 H new ATOM 0 H5'' DA A 4 -1.488 2.104 -5.129 1.00 0.00 H new ATOM 0 H4' DA A 4 -3.362 1.457 -3.843 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.591 3.675 -5.544 1.00 0.00 H new ATOM 0 H2' DA A 4 -3.501 5.302 -3.670 1.00 0.00 H new ATOM 0 H2'' DA A 4 -5.222 5.020 -3.837 1.00 0.00 H new ATOM 0 H1' DA A 4 -5.260 3.334 -2.145 1.00 0.00 H new ATOM 0 H8 DA A 4 -2.324 5.811 -1.638 1.00 0.00 H new ATOM 0 H61 DA A 4 -4.790 6.316 4.081 1.00 0.00 H new ATOM 0 H62 DA A 4 -3.433 6.826 3.070 1.00 0.00 H new ATOM 0 H2 DA A 4 -7.361 3.672 1.746 1.00 0.00 H new ATOM 127 P DA A 5 -6.081 2.790 -6.100 1.00 0.00 P ATOM 128 OP1 DA A 5 -5.674 3.997 -6.850 1.00 0.00 O ATOM 129 OP2 DA A 5 -7.500 2.531 -5.770 1.00 0.00 O ATOM 130 O5' DA A 5 -5.427 1.470 -6.764 1.00 0.00 O ATOM 131 C5' DA A 5 -5.859 0.184 -6.347 1.00 0.00 C ATOM 132 C4' DA A 5 -4.743 -0.864 -6.448 1.00 0.00 C ATOM 133 O4' DA A 5 -3.775 -0.547 -5.451 1.00 0.00 O ATOM 134 C3' DA A 5 -5.246 -2.279 -6.100 1.00 0.00 C ATOM 135 O3' DA A 5 -4.609 -3.196 -6.978 1.00 0.00 O ATOM 136 C2' DA A 5 -4.805 -2.430 -4.639 1.00 0.00 C ATOM 137 C1' DA A 5 -3.469 -1.707 -4.707 1.00 0.00 C ATOM 138 N9 DA A 5 -2.856 -1.287 -3.425 1.00 0.00 N ATOM 139 C8 DA A 5 -3.439 -1.023 -2.208 1.00 0.00 C ATOM 140 N7 DA A 5 -2.645 -0.444 -1.343 1.00 0.00 N ATOM 141 C5 DA A 5 -1.429 -0.363 -2.041 1.00 0.00 C ATOM 142 C6 DA A 5 -0.148 0.163 -1.756 1.00 0.00 C ATOM 143 N6 DA A 5 0.165 0.831 -0.664 1.00 0.00 N ATOM 144 N1 DA A 5 0.859 0.035 -2.626 1.00 0.00 N ATOM 145 C2 DA A 5 0.608 -0.566 -3.781 1.00 0.00 C ATOM 146 N3 DA A 5 -0.545 -1.069 -4.207 1.00 0.00 N ATOM 147 C4 DA A 5 -1.536 -0.935 -3.280 1.00 0.00 C ATOM 0 H5' DA A 5 -6.705 -0.129 -6.959 1.00 0.00 H new ATOM 0 H5'' DA A 5 -6.212 0.238 -5.317 1.00 0.00 H new ATOM 0 H4' DA A 5 -4.358 -0.851 -7.468 1.00 0.00 H new ATOM 0 H3' DA A 5 -6.316 -2.454 -6.210 1.00 0.00 H new ATOM 0 H2' DA A 5 -5.500 -1.963 -3.941 1.00 0.00 H new ATOM 0 H2'' DA A 5 -4.703 -3.472 -4.337 1.00 0.00 H new ATOM 0 H1' DA A 5 -2.729 -2.391 -5.123 1.00 0.00 H new ATOM 0 H8 DA A 5 -4.466 -1.272 -1.984 1.00 0.00 H new ATOM 0 H61 DA A 5 1.115 1.178 -0.533 1.00 0.00 H new ATOM 0 H62 DA A 5 -0.543 1.001 0.051 1.00 0.00 H new ATOM 0 H2 DA A 5 1.444 -0.658 -4.459 1.00 0.00 H new ATOM 159 P DG A 6 -4.857 -4.790 -6.918 1.00 0.00 P ATOM 160 OP1 DG A 6 -4.536 -5.358 -8.246 1.00 0.00 O ATOM 161 OP2 DG A 6 -6.179 -5.034 -6.300 1.00 0.00 O ATOM 162 O5' DG A 6 -3.709 -5.234 -5.881 1.00 0.00 O ATOM 163 C5' DG A 6 -2.340 -5.062 -6.203 1.00 0.00 C ATOM 164 C4' DG A 6 -1.432 -5.256 -4.986 1.00 0.00 C ATOM 165 O4' DG A 6 -1.791 -4.426 -3.896 1.00 0.00 O ATOM 166 C3' DG A 6 -1.386 -6.690 -4.451 1.00 0.00 C ATOM 167 O3' DG A 6 -0.344 -7.374 -5.132 1.00 0.00 O ATOM 168 C2' DG A 6 -1.148 -6.483 -2.946 1.00 0.00 C ATOM 169 C1' DG A 6 -1.124 -4.966 -2.778 1.00 0.00 C ATOM 170 N9 DG A 6 -1.668 -4.453 -1.498 1.00 0.00 N ATOM 171 C8 DG A 6 -2.801 -4.751 -0.759 1.00 0.00 C ATOM 172 N7 DG A 6 -2.947 -4.041 0.323 1.00 0.00 N ATOM 173 C5 DG A 6 -1.782 -3.286 0.390 1.00 0.00 C ATOM 174 C6 DG A 6 -1.325 -2.355 1.384 1.00 0.00 C ATOM 175 O6 DG A 6 -1.891 -1.950 2.397 1.00 0.00 O ATOM 176 N1 DG A 6 -0.054 -1.882 1.132 1.00 0.00 N ATOM 177 C2 DG A 6 0.707 -2.263 0.071 1.00 0.00 C ATOM 178 N2 DG A 6 1.894 -1.714 -0.037 1.00 0.00 N ATOM 179 N3 DG A 6 0.300 -3.102 -0.885 1.00 0.00 N ATOM 180 C4 DG A 6 -0.966 -3.582 -0.679 1.00 0.00 C ATOM 0 H5' DG A 6 -2.187 -4.064 -6.613 1.00 0.00 H new ATOM 0 H5'' DG A 6 -2.059 -5.772 -6.981 1.00 0.00 H new ATOM 0 H4' DG A 6 -0.450 -4.987 -5.376 1.00 0.00 H new ATOM 0 H3' DG A 6 -2.275 -7.301 -4.606 1.00 0.00 H new ATOM 0 H2' DG A 6 -1.940 -6.937 -2.351 1.00 0.00 H new ATOM 0 H2'' DG A 6 -0.209 -6.935 -2.625 1.00 0.00 H new ATOM 0 H1' DG A 6 -0.084 -4.644 -2.730 1.00 0.00 H new ATOM 0 H8 DG A 6 -3.507 -5.512 -1.056 1.00 0.00 H new ATOM 0 H1 DG A 6 0.340 -1.203 1.783 1.00 0.00 H new ATOM 0 H21 DG A 6 2.504 -1.966 -0.815 1.00 0.00 H new ATOM 0 H22 DG A 6 2.207 -1.035 0.657 1.00 0.00 H new ATOM 192 P DC A 7 0.168 -8.850 -4.726 1.00 0.00 P ATOM 193 OP1 DC A 7 0.738 -9.507 -5.921 1.00 0.00 O ATOM 194 OP2 DC A 7 -0.868 -9.524 -3.917 1.00 0.00 O ATOM 195 O5' DC A 7 1.387 -8.452 -3.757 1.00 0.00 O ATOM 196 C5' DC A 7 2.492 -7.711 -4.248 1.00 0.00 C ATOM 197 C4' DC A 7 3.391 -7.256 -3.095 1.00 0.00 C ATOM 198 O4' DC A 7 2.735 -6.291 -2.291 1.00 0.00 O ATOM 199 C3' DC A 7 3.800 -8.401 -2.167 1.00 0.00 C ATOM 200 O3' DC A 7 5.031 -8.994 -2.547 1.00 0.00 O ATOM 201 C2' DC A 7 3.905 -7.739 -0.800 1.00 0.00 C ATOM 202 C1' DC A 7 3.330 -6.314 -1.010 1.00 0.00 C ATOM 203 N1 DC A 7 2.296 -6.042 0.039 1.00 0.00 N ATOM 204 C2 DC A 7 2.492 -5.029 0.984 1.00 0.00 C ATOM 205 O2 DC A 7 3.519 -4.353 0.997 1.00 0.00 O ATOM 206 N3 DC A 7 1.542 -4.791 1.926 1.00 0.00 N ATOM 207 C4 DC A 7 0.440 -5.525 1.935 1.00 0.00 C ATOM 208 N4 DC A 7 -0.460 -5.216 2.833 1.00 0.00 N ATOM 209 C5 DC A 7 0.222 -6.603 1.025 1.00 0.00 C ATOM 210 C6 DC A 7 1.170 -6.837 0.086 1.00 0.00 C ATOM 0 H5' DC A 7 2.137 -6.843 -4.804 1.00 0.00 H new ATOM 0 H5'' DC A 7 3.066 -8.322 -4.944 1.00 0.00 H new ATOM 0 H4' DC A 7 4.279 -6.842 -3.573 1.00 0.00 H new ATOM 0 H3' DC A 7 3.082 -9.221 -2.192 1.00 0.00 H new ATOM 0 H2' DC A 7 3.338 -8.289 -0.049 1.00 0.00 H new ATOM 0 H2'' DC A 7 4.938 -7.703 -0.456 1.00 0.00 H new ATOM 0 HO3' DC A 7 5.251 -9.718 -1.925 1.00 0.00 H new ATOM 0 H1' DC A 7 4.109 -5.556 -0.935 1.00 0.00 H new ATOM 0 H41 DC A 7 -1.329 -5.747 2.887 1.00 0.00 H new ATOM 0 H42 DC A 7 -0.292 -4.444 3.479 1.00 0.00 H new ATOM 0 H5 DC A 7 -0.668 -7.211 1.083 1.00 0.00 H new ATOM 0 H6 DC A 7 1.045 -7.642 -0.623 1.00 0.00 H new TER 223 DC A 7