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= 0.037 USER MOD Single : A 7 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 4.165 -0.439 10.555 1.00 0.00 O ATOM 2 C5' DG A 1 3.917 0.866 10.072 1.00 0.00 C ATOM 3 C4' DG A 1 4.901 1.162 8.931 1.00 0.00 C ATOM 4 O4' DG A 1 4.674 0.198 7.902 1.00 0.00 O ATOM 5 C3' DG A 1 4.640 2.530 8.299 1.00 0.00 C ATOM 6 O3' DG A 1 5.853 2.977 7.717 1.00 0.00 O ATOM 7 C2' DG A 1 3.543 2.206 7.283 1.00 0.00 C ATOM 8 C1' DG A 1 3.925 0.791 6.839 1.00 0.00 C ATOM 9 N9 DG A 1 2.762 -0.066 6.473 1.00 0.00 N ATOM 10 C8 DG A 1 1.527 -0.209 7.077 1.00 0.00 C ATOM 11 N7 DG A 1 0.777 -1.134 6.554 1.00 0.00 N ATOM 12 C5 DG A 1 1.528 -1.606 5.476 1.00 0.00 C ATOM 13 C6 DG A 1 1.224 -2.590 4.473 1.00 0.00 C ATOM 14 O6 DG A 1 0.231 -3.302 4.350 1.00 0.00 O ATOM 15 N1 DG A 1 2.214 -2.715 3.516 1.00 0.00 N ATOM 16 C2 DG A 1 3.359 -1.979 3.506 1.00 0.00 C ATOM 17 N2 DG A 1 4.190 -2.187 2.512 1.00 0.00 N ATOM 18 N3 DG A 1 3.685 -1.077 4.435 1.00 0.00 N ATOM 19 C4 DG A 1 2.726 -0.928 5.396 1.00 0.00 C ATOM 0 H5' DG A 1 4.037 1.595 10.873 1.00 0.00 H new ATOM 0 H5'' DG A 1 2.890 0.949 9.717 1.00 0.00 H new ATOM 0 H4' DG A 1 5.912 1.134 9.338 1.00 0.00 H new ATOM 0 H3' DG A 1 4.327 3.331 8.969 1.00 0.00 H new ATOM 0 H2' DG A 1 2.550 2.238 7.731 1.00 0.00 H new ATOM 0 H2'' DG A 1 3.540 2.908 6.449 1.00 0.00 H new ATOM 0 HO5' DG A 1 4.452 -1.013 9.814 1.00 0.00 H new ATOM 0 H1' DG A 1 4.512 0.868 5.924 1.00 0.00 H new ATOM 0 H8 DG A 1 1.211 0.397 7.913 1.00 0.00 H new ATOM 0 H1 DG A 1 2.078 -3.400 2.773 1.00 0.00 H new ATOM 0 H21 DG A 1 5.062 -1.661 2.458 1.00 0.00 H new ATOM 0 H22 DG A 1 3.964 -2.875 1.793 1.00 0.00 H new ATOM 32 P DC A 2 6.043 4.485 7.183 1.00 0.00 P ATOM 33 OP1 DC A 2 7.492 4.774 7.132 1.00 0.00 O ATOM 34 OP2 DC A 2 5.135 5.363 7.954 1.00 0.00 O ATOM 35 O5' DC A 2 5.491 4.359 5.679 1.00 0.00 O ATOM 36 C5' DC A 2 6.220 3.645 4.695 1.00 0.00 C ATOM 37 C4' DC A 2 5.382 3.458 3.429 1.00 0.00 C ATOM 38 O4' DC A 2 4.290 2.570 3.649 1.00 0.00 O ATOM 39 C3' DC A 2 4.813 4.756 2.833 1.00 0.00 C ATOM 40 O3' DC A 2 5.368 4.904 1.533 1.00 0.00 O ATOM 41 C2' DC A 2 3.327 4.425 2.786 1.00 0.00 C ATOM 42 C1' DC A 2 3.289 2.898 2.705 1.00 0.00 C ATOM 43 N1 DC A 2 2.032 2.188 3.083 1.00 0.00 N ATOM 44 C2 DC A 2 1.689 1.012 2.408 1.00 0.00 C ATOM 45 O2 DC A 2 2.336 0.607 1.444 1.00 0.00 O ATOM 46 N3 DC A 2 0.613 0.284 2.811 1.00 0.00 N ATOM 47 C4 DC A 2 -0.083 0.675 3.867 1.00 0.00 C ATOM 48 N4 DC A 2 -1.107 -0.071 4.199 1.00 0.00 N ATOM 49 C5 DC A 2 0.220 1.860 4.601 1.00 0.00 C ATOM 50 C6 DC A 2 1.245 2.613 4.128 1.00 0.00 C ATOM 0 H5' DC A 2 6.515 2.672 5.089 1.00 0.00 H new ATOM 0 H5'' DC A 2 7.137 4.182 4.454 1.00 0.00 H new ATOM 0 H4' DC A 2 6.092 3.044 2.713 1.00 0.00 H new ATOM 0 H3' DC A 2 5.021 5.681 3.372 1.00 0.00 H new ATOM 0 H2' DC A 2 2.809 4.790 3.673 1.00 0.00 H new ATOM 0 H2'' DC A 2 2.844 4.882 1.923 1.00 0.00 H new ATOM 0 H1' DC A 2 3.406 2.588 1.667 1.00 0.00 H new ATOM 0 H41 DC A 2 -1.681 0.180 5.004 1.00 0.00 H new ATOM 0 H42 DC A 2 -1.330 -0.903 3.653 1.00 0.00 H new ATOM 0 H5 DC A 2 -0.335 2.142 5.483 1.00 0.00 H new ATOM 0 H6 DC A 2 1.448 3.571 4.584 1.00 0.00 H new ATOM 62 P DG A 3 4.947 6.092 0.520 1.00 0.00 P ATOM 63 OP1 DG A 3 6.051 6.288 -0.443 1.00 0.00 O ATOM 64 OP2 DG A 3 4.438 7.231 1.315 1.00 0.00 O ATOM 65 O5' DG A 3 3.708 5.432 -0.268 1.00 0.00 O ATOM 66 C5' DG A 3 3.891 4.277 -1.073 1.00 0.00 C ATOM 67 C4' DG A 3 2.582 3.784 -1.707 1.00 0.00 C ATOM 68 O4' DG A 3 1.641 3.451 -0.690 1.00 0.00 O ATOM 69 C3' DG A 3 1.916 4.797 -2.643 1.00 0.00 C ATOM 70 O3' DG A 3 1.386 4.055 -3.729 1.00 0.00 O ATOM 71 C2' DG A 3 0.867 5.421 -1.727 1.00 0.00 C ATOM 72 C1' DG A 3 0.460 4.229 -0.862 1.00 0.00 C ATOM 73 N9 DG A 3 -0.088 4.571 0.475 1.00 0.00 N ATOM 74 C8 DG A 3 0.080 5.695 1.241 1.00 0.00 C ATOM 75 N7 DG A 3 -0.350 5.586 2.473 1.00 0.00 N ATOM 76 C5 DG A 3 -1.049 4.369 2.450 1.00 0.00 C ATOM 77 C6 DG A 3 -1.926 3.747 3.407 1.00 0.00 C ATOM 78 O6 DG A 3 -2.219 4.097 4.547 1.00 0.00 O ATOM 79 N1 DG A 3 -2.528 2.588 2.940 1.00 0.00 N ATOM 80 C2 DG A 3 -2.313 2.064 1.698 1.00 0.00 C ATOM 81 N2 DG A 3 -2.884 0.919 1.390 1.00 0.00 N ATOM 82 N3 DG A 3 -1.512 2.612 0.792 1.00 0.00 N ATOM 83 C4 DG A 3 -0.918 3.766 1.217 1.00 0.00 C ATOM 0 H5' DG A 3 4.319 3.480 -0.465 1.00 0.00 H new ATOM 0 H5'' DG A 3 4.611 4.498 -1.861 1.00 0.00 H new ATOM 0 H4' DG A 3 2.863 2.917 -2.304 1.00 0.00 H new ATOM 0 H3' DG A 3 2.541 5.571 -3.088 1.00 0.00 H new ATOM 0 H2' DG A 3 1.277 6.237 -1.132 1.00 0.00 H new ATOM 0 H2'' DG A 3 0.024 5.827 -2.287 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.352 3.710 -1.371 1.00 0.00 H new ATOM 0 H8 DG A 3 0.531 6.599 0.859 1.00 0.00 H new ATOM 0 H1 DG A 3 -3.170 2.098 3.562 1.00 0.00 H new ATOM 0 H21 DG A 3 -2.738 0.508 0.468 1.00 0.00 H new ATOM 0 H22 DG A 3 -3.473 0.443 2.073 1.00 0.00 H new ATOM 95 P DA A 4 0.465 4.696 -4.888 1.00 0.00 P ATOM 96 OP1 DA A 4 0.769 4.005 -6.158 1.00 0.00 O ATOM 97 OP2 DA A 4 0.541 6.172 -4.804 1.00 0.00 O ATOM 98 O5' DA A 4 -0.991 4.223 -4.384 1.00 0.00 O ATOM 99 C5' DA A 4 -1.329 2.844 -4.348 1.00 0.00 C ATOM 100 C4' DA A 4 -2.754 2.601 -3.839 1.00 0.00 C ATOM 101 O4' DA A 4 -2.844 3.011 -2.485 1.00 0.00 O ATOM 102 C3' DA A 4 -3.803 3.368 -4.655 1.00 0.00 C ATOM 103 O3' DA A 4 -4.956 2.549 -4.757 1.00 0.00 O ATOM 104 C2' DA A 4 -4.124 4.531 -3.722 1.00 0.00 C ATOM 105 C1' DA A 4 -3.991 3.825 -2.373 1.00 0.00 C ATOM 106 N9 DA A 4 -3.833 4.726 -1.218 1.00 0.00 N ATOM 107 C8 DA A 4 -2.916 5.724 -1.011 1.00 0.00 C ATOM 108 N7 DA A 4 -2.966 6.260 0.180 1.00 0.00 N ATOM 109 C5 DA A 4 -4.010 5.566 0.799 1.00 0.00 C ATOM 110 C6 DA A 4 -4.593 5.581 2.086 1.00 0.00 C ATOM 111 N6 DA A 4 -4.162 6.316 3.095 1.00 0.00 N ATOM 112 N1 DA A 4 -5.641 4.800 2.379 1.00 0.00 N ATOM 113 C2 DA A 4 -6.087 3.991 1.424 1.00 0.00 C ATOM 114 N3 DA A 4 -5.608 3.820 0.199 1.00 0.00 N ATOM 115 C4 DA A 4 -4.558 4.648 -0.056 1.00 0.00 C ATOM 0 H5' DA A 4 -0.623 2.317 -3.706 1.00 0.00 H new ATOM 0 H5'' DA A 4 -1.227 2.422 -5.348 1.00 0.00 H new ATOM 0 H4' DA A 4 -2.959 1.535 -3.942 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.486 3.662 -5.655 1.00 0.00 H new ATOM 0 H2' DA A 4 -3.424 5.359 -3.831 1.00 0.00 H new ATOM 0 H2'' DA A 4 -5.123 4.934 -3.886 1.00 0.00 H new ATOM 0 H1' DA A 4 -4.912 3.276 -2.176 1.00 0.00 H new ATOM 0 H8 DA A 4 -2.213 6.040 -1.767 1.00 0.00 H new ATOM 0 H61 DA A 4 -4.637 6.273 3.997 1.00 0.00 H new ATOM 0 H62 DA A 4 -3.354 6.927 2.972 1.00 0.00 H new ATOM 0 H2 DA A 4 -6.951 3.396 1.678 1.00 0.00 H new ATOM 127 P DA A 5 -5.952 2.596 -6.024 1.00 0.00 P ATOM 128 OP1 DA A 5 -5.540 3.674 -6.945 1.00 0.00 O ATOM 129 OP2 DA A 5 -7.349 2.490 -5.552 1.00 0.00 O ATOM 130 O5' DA A 5 -5.464 1.173 -6.601 1.00 0.00 O ATOM 131 C5' DA A 5 -5.985 -0.029 -6.055 1.00 0.00 C ATOM 132 C4' DA A 5 -4.955 -1.163 -6.139 1.00 0.00 C ATOM 133 O4' DA A 5 -3.921 -0.822 -5.225 1.00 0.00 O ATOM 134 C3' DA A 5 -5.507 -2.520 -5.662 1.00 0.00 C ATOM 135 O3' DA A 5 -4.984 -3.523 -6.521 1.00 0.00 O ATOM 136 C2' DA A 5 -4.973 -2.603 -4.226 1.00 0.00 C ATOM 137 C1' DA A 5 -3.618 -1.930 -4.410 1.00 0.00 C ATOM 138 N9 DA A 5 -2.943 -1.403 -3.204 1.00 0.00 N ATOM 139 C8 DA A 5 -3.468 -1.009 -1.994 1.00 0.00 C ATOM 140 N7 DA A 5 -2.638 -0.335 -1.242 1.00 0.00 N ATOM 141 C5 DA A 5 -1.468 -0.308 -2.012 1.00 0.00 C ATOM 142 C6 DA A 5 -0.187 0.271 -1.865 1.00 0.00 C ATOM 143 N6 DA A 5 0.173 1.047 -0.864 1.00 0.00 N ATOM 144 N1 DA A 5 0.771 0.074 -2.776 1.00 0.00 N ATOM 145 C2 DA A 5 0.474 -0.659 -3.840 1.00 0.00 C ATOM 146 N3 DA A 5 -0.686 -1.228 -4.141 1.00 0.00 N ATOM 147 C4 DA A 5 -1.626 -1.014 -3.174 1.00 0.00 C ATOM 0 H5' DA A 5 -6.890 -0.314 -6.592 1.00 0.00 H new ATOM 0 H5'' DA A 5 -6.269 0.133 -5.015 1.00 0.00 H new ATOM 0 H4' DA A 5 -4.643 -1.264 -7.178 1.00 0.00 H new ATOM 0 H3' DA A 5 -6.590 -2.641 -5.684 1.00 0.00 H new ATOM 0 H2' DA A 5 -5.607 -2.075 -3.514 1.00 0.00 H new ATOM 0 H2'' DA A 5 -4.884 -3.630 -3.873 1.00 0.00 H new ATOM 0 H1' DA A 5 -2.925 -2.680 -4.792 1.00 0.00 H new ATOM 0 H8 DA A 5 -4.479 -1.237 -1.692 1.00 0.00 H new ATOM 0 H61 DA A 5 1.119 1.428 -0.828 1.00 0.00 H new ATOM 0 H62 DA A 5 -0.494 1.267 -0.124 1.00 0.00 H new ATOM 0 H2 DA A 5 1.275 -0.812 -4.549 1.00 0.00 H new ATOM 159 P DG A 6 -5.261 -5.102 -6.314 1.00 0.00 P ATOM 160 OP1 DG A 6 -5.176 -5.765 -7.633 1.00 0.00 O ATOM 161 OP2 DG A 6 -6.468 -5.262 -5.474 1.00 0.00 O ATOM 162 O5' DG A 6 -3.966 -5.517 -5.450 1.00 0.00 O ATOM 163 C5' DG A 6 -2.666 -5.394 -6.006 1.00 0.00 C ATOM 164 C4' DG A 6 -1.574 -5.465 -4.935 1.00 0.00 C ATOM 165 O4' DG A 6 -1.845 -4.575 -3.868 1.00 0.00 O ATOM 166 C3' DG A 6 -1.364 -6.849 -4.319 1.00 0.00 C ATOM 167 O3' DG A 6 -0.384 -7.537 -5.086 1.00 0.00 O ATOM 168 C2' DG A 6 -0.913 -6.520 -2.889 1.00 0.00 C ATOM 169 C1' DG A 6 -1.085 -5.011 -2.768 1.00 0.00 C ATOM 170 N9 DG A 6 -1.664 -4.526 -1.490 1.00 0.00 N ATOM 171 C8 DG A 6 -2.740 -4.935 -0.726 1.00 0.00 C ATOM 172 N7 DG A 6 -2.939 -4.218 0.347 1.00 0.00 N ATOM 173 C5 DG A 6 -1.845 -3.353 0.387 1.00 0.00 C ATOM 174 C6 DG A 6 -1.441 -2.366 1.353 1.00 0.00 C ATOM 175 O6 DG A 6 -2.019 -1.971 2.365 1.00 0.00 O ATOM 176 N1 DG A 6 -0.204 -1.814 1.077 1.00 0.00 N ATOM 177 C2 DG A 6 0.567 -2.164 0.015 1.00 0.00 C ATOM 178 N2 DG A 6 1.738 -1.584 -0.104 1.00 0.00 N ATOM 179 N3 DG A 6 0.199 -3.030 -0.927 1.00 0.00 N ATOM 180 C4 DG A 6 -1.025 -3.594 -0.693 1.00 0.00 C ATOM 0 H5' DG A 6 -2.589 -4.447 -6.540 1.00 0.00 H new ATOM 0 H5'' DG A 6 -2.508 -6.187 -6.737 1.00 0.00 H new ATOM 0 H4' DG A 6 -0.667 -5.193 -5.475 1.00 0.00 H new ATOM 0 H3' DG A 6 -2.235 -7.504 -4.308 1.00 0.00 H new ATOM 0 H2' DG A 6 -1.518 -7.048 -2.152 1.00 0.00 H new ATOM 0 H2'' DG A 6 0.123 -6.815 -2.722 1.00 0.00 H new ATOM 0 H1' DG A 6 -0.085 -4.578 -2.767 1.00 0.00 H new ATOM 0 H8 DG A 6 -3.363 -5.776 -0.993 1.00 0.00 H new ATOM 0 H1 DG A 6 0.152 -1.099 1.711 1.00 0.00 H new ATOM 0 H21 DG A 6 2.347 -1.820 -0.888 1.00 0.00 H new ATOM 0 H22 DG A 6 2.040 -0.897 0.587 1.00 0.00 H new ATOM 192 P DC A 7 0.260 -8.953 -4.646 1.00 0.00 P ATOM 193 OP1 DC A 7 0.750 -9.649 -5.856 1.00 0.00 O ATOM 194 OP2 DC A 7 -0.660 -9.632 -3.710 1.00 0.00 O ATOM 195 O5' DC A 7 1.546 -8.453 -3.815 1.00 0.00 O ATOM 196 C5' DC A 7 2.567 -7.690 -4.440 1.00 0.00 C ATOM 197 C4' DC A 7 3.508 -7.083 -3.394 1.00 0.00 C ATOM 198 O4' DC A 7 2.818 -6.130 -2.603 1.00 0.00 O ATOM 199 C3' DC A 7 4.103 -8.126 -2.445 1.00 0.00 C ATOM 200 O3' DC A 7 5.398 -8.544 -2.837 1.00 0.00 O ATOM 201 C2' DC A 7 4.143 -7.422 -1.095 1.00 0.00 C ATOM 202 C1' DC A 7 3.418 -6.074 -1.325 1.00 0.00 C ATOM 203 N1 DC A 7 2.365 -5.892 -0.276 1.00 0.00 N ATOM 204 C2 DC A 7 2.489 -4.891 0.689 1.00 0.00 C ATOM 205 O2 DC A 7 3.468 -4.145 0.718 1.00 0.00 O ATOM 206 N3 DC A 7 1.531 -4.754 1.643 1.00 0.00 N ATOM 207 C4 DC A 7 0.495 -5.578 1.646 1.00 0.00 C ATOM 208 N4 DC A 7 -0.407 -5.365 2.571 1.00 0.00 N ATOM 209 C5 DC A 7 0.368 -6.666 0.727 1.00 0.00 C ATOM 210 C6 DC A 7 1.336 -6.807 -0.214 1.00 0.00 C ATOM 0 H5' DC A 7 2.120 -6.896 -5.038 1.00 0.00 H new ATOM 0 H5'' DC A 7 3.134 -8.323 -5.123 1.00 0.00 H new ATOM 0 H4' DC A 7 4.319 -6.621 -3.958 1.00 0.00 H new ATOM 0 H3' DC A 7 3.509 -9.040 -2.434 1.00 0.00 H new ATOM 0 H2' DC A 7 3.644 -8.013 -0.327 1.00 0.00 H new ATOM 0 H2'' DC A 7 5.169 -7.267 -0.761 1.00 0.00 H new ATOM 0 HO3' DC A 7 5.735 -9.208 -2.199 1.00 0.00 H new ATOM 0 H1' DC A 7 4.116 -5.239 -1.266 1.00 0.00 H new ATOM 0 H41 DC A 7 -1.230 -5.964 2.628 1.00 0.00 H new ATOM 0 H42 DC A 7 -0.286 -4.600 3.234 1.00 0.00 H new ATOM 0 H5 DC A 7 -0.466 -7.350 0.780 1.00 0.00 H new ATOM 0 H6 DC A 7 1.300 -7.632 -0.910 1.00 0.00 H new TER 223 DC A 7