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 -26:sc= 0.0303 USER MOD Single : A 7 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 4.378 -0.708 10.373 1.00 0.00 O ATOM 2 C5' DG A 1 4.097 0.623 9.993 1.00 0.00 C ATOM 3 C4' DG A 1 5.031 1.017 8.839 1.00 0.00 C ATOM 4 O4' DG A 1 4.783 0.127 7.753 1.00 0.00 O ATOM 5 C3' DG A 1 4.736 2.424 8.317 1.00 0.00 C ATOM 6 O3' DG A 1 5.923 2.927 7.727 1.00 0.00 O ATOM 7 C2' DG A 1 3.608 2.158 7.322 1.00 0.00 C ATOM 8 C1' DG A 1 3.989 0.783 6.763 1.00 0.00 C ATOM 9 N9 DG A 1 2.821 -0.065 6.390 1.00 0.00 N ATOM 10 C8 DG A 1 1.598 -0.216 7.011 1.00 0.00 C ATOM 11 N7 DG A 1 0.834 -1.127 6.482 1.00 0.00 N ATOM 12 C5 DG A 1 1.570 -1.584 5.387 1.00 0.00 C ATOM 13 C6 DG A 1 1.251 -2.553 4.377 1.00 0.00 C ATOM 14 O6 DG A 1 0.253 -3.258 4.258 1.00 0.00 O ATOM 15 N1 DG A 1 2.233 -2.681 3.414 1.00 0.00 N ATOM 16 C2 DG A 1 3.388 -1.959 3.403 1.00 0.00 C ATOM 17 N2 DG A 1 4.221 -2.194 2.417 1.00 0.00 N ATOM 18 N3 DG A 1 3.728 -1.065 4.335 1.00 0.00 N ATOM 19 C4 DG A 1 2.772 -0.913 5.304 1.00 0.00 C ATOM 0 H5' DG A 1 4.239 1.295 10.839 1.00 0.00 H new ATOM 0 H5'' DG A 1 3.056 0.715 9.684 1.00 0.00 H new ATOM 0 H4' DG A 1 6.056 0.976 9.209 1.00 0.00 H new ATOM 0 H3' DG A 1 4.441 3.173 9.052 1.00 0.00 H new ATOM 0 H2' DG A 1 2.632 2.144 7.807 1.00 0.00 H new ATOM 0 H2'' DG A 1 3.566 2.918 6.541 1.00 0.00 H new ATOM 0 HO5' DG A 1 4.751 -1.195 9.609 1.00 0.00 H new ATOM 0 H1' DG A 1 4.537 0.934 5.833 1.00 0.00 H new ATOM 0 H8 DG A 1 1.300 0.373 7.865 1.00 0.00 H new ATOM 0 H1 DG A 1 2.084 -3.358 2.665 1.00 0.00 H new ATOM 0 H21 DG A 1 5.101 -1.682 2.360 1.00 0.00 H new ATOM 0 H22 DG A 1 3.988 -2.889 1.708 1.00 0.00 H new ATOM 32 P DC A 2 6.056 4.455 7.235 1.00 0.00 P ATOM 33 OP1 DC A 2 7.493 4.793 7.172 1.00 0.00 O ATOM 34 OP2 DC A 2 5.132 5.276 8.047 1.00 0.00 O ATOM 35 O5' DC A 2 5.483 4.359 5.734 1.00 0.00 O ATOM 36 C5' DC A 2 6.194 3.657 4.726 1.00 0.00 C ATOM 37 C4' DC A 2 5.324 3.488 3.481 1.00 0.00 C ATOM 38 O4' DC A 2 4.227 2.604 3.707 1.00 0.00 O ATOM 39 C3' DC A 2 4.764 4.792 2.888 1.00 0.00 C ATOM 40 O3' DC A 2 5.310 4.962 1.586 1.00 0.00 O ATOM 41 C2' DC A 2 3.279 4.465 2.846 1.00 0.00 C ATOM 42 C1' DC A 2 3.225 2.939 2.766 1.00 0.00 C ATOM 43 N1 DC A 2 1.963 2.248 3.159 1.00 0.00 N ATOM 44 C2 DC A 2 1.595 1.080 2.484 1.00 0.00 C ATOM 45 O2 DC A 2 2.231 0.654 1.521 1.00 0.00 O ATOM 46 N3 DC A 2 0.506 0.376 2.892 1.00 0.00 N ATOM 47 C4 DC A 2 -0.172 0.775 3.956 1.00 0.00 C ATOM 48 N4 DC A 2 -1.216 0.054 4.285 1.00 0.00 N ATOM 49 C5 DC A 2 0.168 1.947 4.694 1.00 0.00 C ATOM 50 C6 DC A 2 1.204 2.682 4.220 1.00 0.00 C ATOM 0 H5' DC A 2 6.498 2.680 5.100 1.00 0.00 H new ATOM 0 H5'' DC A 2 7.105 4.198 4.470 1.00 0.00 H new ATOM 0 H4' DC A 2 6.021 3.069 2.755 1.00 0.00 H new ATOM 0 H3' DC A 2 4.986 5.711 3.431 1.00 0.00 H new ATOM 0 H2' DC A 2 2.766 4.834 3.734 1.00 0.00 H new ATOM 0 H2'' DC A 2 2.796 4.925 1.984 1.00 0.00 H new ATOM 0 H1' DC A 2 3.334 2.624 1.728 1.00 0.00 H new ATOM 0 H41 DC A 2 -1.779 0.312 5.096 1.00 0.00 H new ATOM 0 H42 DC A 2 -1.466 -0.765 3.730 1.00 0.00 H new ATOM 0 H5 DC A 2 -0.372 2.234 5.584 1.00 0.00 H new ATOM 0 H6 DC A 2 1.438 3.628 4.686 1.00 0.00 H new ATOM 62 P DG A 3 4.847 6.137 0.576 1.00 0.00 P ATOM 63 OP1 DG A 3 5.953 6.386 -0.372 1.00 0.00 O ATOM 64 OP2 DG A 3 4.277 7.247 1.369 1.00 0.00 O ATOM 65 O5' DG A 3 3.646 5.431 -0.235 1.00 0.00 O ATOM 66 C5' DG A 3 3.887 4.295 -1.051 1.00 0.00 C ATOM 67 C4' DG A 3 2.612 3.742 -1.702 1.00 0.00 C ATOM 68 O4' DG A 3 1.667 3.383 -0.702 1.00 0.00 O ATOM 69 C3' DG A 3 1.916 4.709 -2.666 1.00 0.00 C ATOM 70 O3' DG A 3 1.389 3.923 -3.723 1.00 0.00 O ATOM 71 C2' DG A 3 0.860 5.342 -1.766 1.00 0.00 C ATOM 72 C1' DG A 3 0.493 4.175 -0.854 1.00 0.00 C ATOM 73 N9 DG A 3 -0.016 4.542 0.492 1.00 0.00 N ATOM 74 C8 DG A 3 0.196 5.652 1.271 1.00 0.00 C ATOM 75 N7 DG A 3 -0.283 5.553 2.487 1.00 0.00 N ATOM 76 C5 DG A 3 -1.055 4.383 2.433 1.00 0.00 C ATOM 77 C6 DG A 3 -1.985 3.792 3.362 1.00 0.00 C ATOM 78 O6 DG A 3 -2.301 4.148 4.494 1.00 0.00 O ATOM 79 N1 DG A 3 -2.609 2.653 2.877 1.00 0.00 N ATOM 80 C2 DG A 3 -2.374 2.120 1.642 1.00 0.00 C ATOM 81 N2 DG A 3 -2.968 0.994 1.316 1.00 0.00 N ATOM 82 N3 DG A 3 -1.529 2.645 0.763 1.00 0.00 N ATOM 83 C4 DG A 3 -0.905 3.776 1.207 1.00 0.00 C ATOM 0 H5' DG A 3 4.349 3.513 -0.448 1.00 0.00 H new ATOM 0 H5'' DG A 3 4.601 4.560 -1.831 1.00 0.00 H new ATOM 0 H4' DG A 3 2.947 2.882 -2.282 1.00 0.00 H new ATOM 0 H3' DG A 3 2.525 5.479 -3.140 1.00 0.00 H new ATOM 0 H2' DG A 3 1.254 6.191 -1.207 1.00 0.00 H new ATOM 0 H2'' DG A 3 0.002 5.704 -2.333 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.336 3.652 -1.331 1.00 0.00 H new ATOM 0 H8 DG A 3 0.712 6.530 0.913 1.00 0.00 H new ATOM 0 H1 DG A 3 -3.285 2.184 3.480 1.00 0.00 H new ATOM 0 H21 DG A 3 -2.806 0.579 0.398 1.00 0.00 H new ATOM 0 H22 DG A 3 -3.591 0.535 1.981 1.00 0.00 H new ATOM 95 P DA A 4 0.442 4.508 -4.887 1.00 0.00 P ATOM 96 OP1 DA A 4 0.724 3.765 -6.133 1.00 0.00 O ATOM 97 OP2 DA A 4 0.522 5.986 -4.870 1.00 0.00 O ATOM 98 O5' DA A 4 -1.006 4.066 -4.334 1.00 0.00 O ATOM 99 C5' DA A 4 -1.367 2.693 -4.265 1.00 0.00 C ATOM 100 C4' DA A 4 -2.815 2.495 -3.798 1.00 0.00 C ATOM 101 O4' DA A 4 -2.944 2.855 -2.431 1.00 0.00 O ATOM 102 C3' DA A 4 -3.801 3.324 -4.629 1.00 0.00 C ATOM 103 O3' DA A 4 -4.966 2.533 -4.805 1.00 0.00 O ATOM 104 C2' DA A 4 -4.123 4.461 -3.668 1.00 0.00 C ATOM 105 C1' DA A 4 -4.052 3.724 -2.328 1.00 0.00 C ATOM 106 N9 DA A 4 -3.857 4.615 -1.167 1.00 0.00 N ATOM 107 C8 DA A 4 -2.922 5.604 -0.997 1.00 0.00 C ATOM 108 N7 DA A 4 -2.985 6.217 0.154 1.00 0.00 N ATOM 109 C5 DA A 4 -4.061 5.585 0.786 1.00 0.00 C ATOM 110 C6 DA A 4 -4.690 5.725 2.042 1.00 0.00 C ATOM 111 N6 DA A 4 -4.287 6.548 2.993 1.00 0.00 N ATOM 112 N1 DA A 4 -5.758 4.988 2.358 1.00 0.00 N ATOM 113 C2 DA A 4 -6.181 4.093 1.477 1.00 0.00 C ATOM 114 N3 DA A 4 -5.660 3.808 0.289 1.00 0.00 N ATOM 115 C4 DA A 4 -4.598 4.608 -0.009 1.00 0.00 C ATOM 0 H5' DA A 4 -0.693 2.176 -3.582 1.00 0.00 H new ATOM 0 H5'' DA A 4 -1.238 2.236 -5.246 1.00 0.00 H new ATOM 0 H4' DA A 4 -3.055 1.440 -3.931 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.439 3.651 -5.604 1.00 0.00 H new ATOM 0 H2' DA A 4 -3.401 5.275 -3.732 1.00 0.00 H new ATOM 0 H2'' DA A 4 -5.107 4.893 -3.852 1.00 0.00 H new ATOM 0 H1' DA A 4 -4.999 3.213 -2.152 1.00 0.00 H new ATOM 0 H8 DA A 4 -2.193 5.855 -1.753 1.00 0.00 H new ATOM 0 H61 DA A 4 -4.794 6.594 3.877 1.00 0.00 H new ATOM 0 H62 DA A 4 -3.468 7.138 2.844 1.00 0.00 H new ATOM 0 H2 DA A 4 -7.056 3.526 1.759 1.00 0.00 H new ATOM 127 P DA A 5 -5.906 2.635 -6.107 1.00 0.00 P ATOM 128 OP1 DA A 5 -5.475 3.764 -6.958 1.00 0.00 O ATOM 129 OP2 DA A 5 -7.322 2.475 -5.707 1.00 0.00 O ATOM 130 O5' DA A 5 -5.348 1.243 -6.704 1.00 0.00 O ATOM 131 C5' DA A 5 -5.868 0.011 -6.228 1.00 0.00 C ATOM 132 C4' DA A 5 -4.819 -1.109 -6.278 1.00 0.00 C ATOM 133 O4' DA A 5 -3.825 -0.770 -5.320 1.00 0.00 O ATOM 134 C3' DA A 5 -5.380 -2.471 -5.831 1.00 0.00 C ATOM 135 O3' DA A 5 -4.816 -3.468 -6.671 1.00 0.00 O ATOM 136 C2' DA A 5 -4.908 -2.558 -4.373 1.00 0.00 C ATOM 137 C1' DA A 5 -3.551 -1.886 -4.505 1.00 0.00 C ATOM 138 N9 DA A 5 -2.912 -1.378 -3.269 1.00 0.00 N ATOM 139 C8 DA A 5 -3.473 -0.983 -2.077 1.00 0.00 C ATOM 140 N7 DA A 5 -2.658 -0.335 -1.285 1.00 0.00 N ATOM 141 C5 DA A 5 -1.456 -0.331 -2.009 1.00 0.00 C ATOM 142 C6 DA A 5 -0.171 0.222 -1.812 1.00 0.00 C ATOM 143 N6 DA A 5 0.165 0.992 -0.797 1.00 0.00 N ATOM 144 N1 DA A 5 0.814 0.013 -2.690 1.00 0.00 N ATOM 145 C2 DA A 5 0.541 -0.705 -3.770 1.00 0.00 C ATOM 146 N3 DA A 5 -0.620 -1.248 -4.115 1.00 0.00 N ATOM 147 C4 DA A 5 -1.587 -1.023 -3.183 1.00 0.00 C ATOM 0 H5' DA A 5 -6.733 -0.274 -6.827 1.00 0.00 H new ATOM 0 H5'' DA A 5 -6.218 0.136 -5.203 1.00 0.00 H new ATOM 0 H4' DA A 5 -4.460 -1.195 -7.304 1.00 0.00 H new ATOM 0 H3' DA A 5 -6.460 -2.599 -5.900 1.00 0.00 H new ATOM 0 H2' DA A 5 -5.571 -2.031 -3.687 1.00 0.00 H new ATOM 0 H2'' DA A 5 -4.833 -3.586 -4.018 1.00 0.00 H new ATOM 0 H1' DA A 5 -2.846 -2.631 -4.874 1.00 0.00 H new ATOM 0 H8 DA A 5 -4.500 -1.190 -1.817 1.00 0.00 H new ATOM 0 H61 DA A 5 1.116 1.354 -0.724 1.00 0.00 H new ATOM 0 H62 DA A 5 -0.526 1.226 -0.084 1.00 0.00 H new ATOM 0 H2 DA A 5 1.363 -0.868 -4.452 1.00 0.00 H new ATOM 159 P DG A 6 -5.134 -5.044 -6.500 1.00 0.00 P ATOM 160 OP1 DG A 6 -4.934 -5.701 -7.810 1.00 0.00 O ATOM 161 OP2 DG A 6 -6.420 -5.184 -5.781 1.00 0.00 O ATOM 162 O5' DG A 6 -3.937 -5.489 -5.516 1.00 0.00 O ATOM 163 C5' DG A 6 -2.588 -5.409 -5.946 1.00 0.00 C ATOM 164 C4' DG A 6 -1.598 -5.508 -4.783 1.00 0.00 C ATOM 165 O4' DG A 6 -1.901 -4.584 -3.753 1.00 0.00 O ATOM 166 C3' DG A 6 -1.506 -6.885 -4.121 1.00 0.00 C ATOM 167 O3' DG A 6 -0.587 -7.682 -4.860 1.00 0.00 O ATOM 168 C2' DG A 6 -1.052 -6.527 -2.699 1.00 0.00 C ATOM 169 C1' DG A 6 -1.178 -5.009 -2.620 1.00 0.00 C ATOM 170 N9 DG A 6 -1.750 -4.484 -1.358 1.00 0.00 N ATOM 171 C8 DG A 6 -2.834 -4.853 -0.583 1.00 0.00 C ATOM 172 N7 DG A 6 -3.029 -4.097 0.461 1.00 0.00 N ATOM 173 C5 DG A 6 -1.920 -3.257 0.483 1.00 0.00 C ATOM 174 C6 DG A 6 -1.507 -2.258 1.429 1.00 0.00 C ATOM 175 O6 DG A 6 -2.097 -1.821 2.417 1.00 0.00 O ATOM 176 N1 DG A 6 -0.250 -1.749 1.164 1.00 0.00 N ATOM 177 C2 DG A 6 0.534 -2.154 0.130 1.00 0.00 C ATOM 178 N2 DG A 6 1.722 -1.608 0.029 1.00 0.00 N ATOM 179 N3 DG A 6 0.156 -3.031 -0.800 1.00 0.00 N ATOM 180 C4 DG A 6 -1.091 -3.552 -0.576 1.00 0.00 C ATOM 0 H5' DG A 6 -2.433 -4.467 -6.473 1.00 0.00 H new ATOM 0 H5'' DG A 6 -2.389 -6.209 -6.658 1.00 0.00 H new ATOM 0 H4' DG A 6 -0.642 -5.290 -5.260 1.00 0.00 H new ATOM 0 H3' DG A 6 -2.420 -7.479 -4.095 1.00 0.00 H new ATOM 0 H2' DG A 6 -1.676 -7.015 -1.950 1.00 0.00 H new ATOM 0 H2'' DG A 6 -0.026 -6.849 -2.519 1.00 0.00 H new ATOM 0 H1' DG A 6 -0.172 -4.591 -2.615 1.00 0.00 H new ATOM 0 H8 DG A 6 -3.465 -5.696 -0.822 1.00 0.00 H new ATOM 0 H1 DG A 6 0.112 -1.024 1.783 1.00 0.00 H new ATOM 0 H21 DG A 6 2.346 -1.881 -0.731 1.00 0.00 H new ATOM 0 H22 DG A 6 2.022 -0.911 0.710 1.00 0.00 H new ATOM 192 P DC A 7 0.111 -9.031 -4.295 1.00 0.00 P ATOM 193 OP1 DC A 7 0.514 -9.875 -5.439 1.00 0.00 O ATOM 194 OP2 DC A 7 -0.714 -9.586 -3.199 1.00 0.00 O ATOM 195 O5' DC A 7 1.449 -8.411 -3.648 1.00 0.00 O ATOM 196 C5' DC A 7 2.330 -7.625 -4.435 1.00 0.00 C ATOM 197 C4' DC A 7 3.416 -6.983 -3.571 1.00 0.00 C ATOM 198 O4' DC A 7 2.844 -6.073 -2.648 1.00 0.00 O ATOM 199 C3' DC A 7 4.241 -8.013 -2.794 1.00 0.00 C ATOM 200 O3' DC A 7 5.593 -8.004 -3.230 1.00 0.00 O ATOM 201 C2' DC A 7 4.161 -7.568 -1.342 1.00 0.00 C ATOM 202 C1' DC A 7 3.521 -6.162 -1.408 1.00 0.00 C ATOM 203 N1 DC A 7 2.490 -5.973 -0.332 1.00 0.00 N ATOM 204 C2 DC A 7 2.620 -4.941 0.604 1.00 0.00 C ATOM 205 O2 DC A 7 3.589 -4.181 0.595 1.00 0.00 O ATOM 206 N3 DC A 7 1.679 -4.784 1.572 1.00 0.00 N ATOM 207 C4 DC A 7 0.642 -5.607 1.604 1.00 0.00 C ATOM 208 N4 DC A 7 -0.264 -5.375 2.519 1.00 0.00 N ATOM 209 C5 DC A 7 0.498 -6.710 0.712 1.00 0.00 C ATOM 210 C6 DC A 7 1.444 -6.870 -0.246 1.00 0.00 C ATOM 0 H5' DC A 7 1.766 -6.849 -4.952 1.00 0.00 H new ATOM 0 H5'' DC A 7 2.792 -8.248 -5.201 1.00 0.00 H new ATOM 0 H4' DC A 7 4.082 -6.462 -4.259 1.00 0.00 H new ATOM 0 H3' DC A 7 3.865 -9.026 -2.940 1.00 0.00 H new ATOM 0 H2' DC A 7 3.555 -8.253 -0.749 1.00 0.00 H new ATOM 0 H2'' DC A 7 5.148 -7.534 -0.881 1.00 0.00 H new ATOM 0 HO3' DC A 7 6.105 -8.667 -2.721 1.00 0.00 H new ATOM 0 H1' DC A 7 4.302 -5.412 -1.286 1.00 0.00 H new ATOM 0 H41 DC A 7 -1.084 -5.978 2.589 1.00 0.00 H new ATOM 0 H42 DC A 7 -0.150 -4.592 3.162 1.00 0.00 H new ATOM 0 H5 DC A 7 -0.334 -7.393 0.796 1.00 0.00 H new ATOM 0 H6 DC A 7 1.380 -7.696 -0.939 1.00 0.00 H new TER 223 DC A 7