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 4.517 7.951 -9.361 1.00 0.00 O ATOM 2 C5' DG A 1 3.916 6.752 -8.910 1.00 0.00 C ATOM 3 C4' DG A 1 2.526 7.024 -8.314 1.00 0.00 C ATOM 4 O4' DG A 1 1.888 5.783 -8.059 1.00 0.00 O ATOM 5 C3' DG A 1 2.572 7.768 -6.975 1.00 0.00 C ATOM 6 O3' DG A 1 1.360 8.491 -6.830 1.00 0.00 O ATOM 7 C2' DG A 1 2.732 6.611 -5.991 1.00 0.00 C ATOM 8 C1' DG A 1 1.922 5.501 -6.666 1.00 0.00 C ATOM 9 N9 DG A 1 2.478 4.143 -6.456 1.00 0.00 N ATOM 10 C8 DG A 1 3.785 3.722 -6.530 1.00 0.00 C ATOM 11 N7 DG A 1 3.951 2.441 -6.359 1.00 0.00 N ATOM 12 C5 DG A 1 2.659 1.966 -6.141 1.00 0.00 C ATOM 13 C6 DG A 1 2.193 0.634 -5.884 1.00 0.00 C ATOM 14 O6 DG A 1 2.849 -0.403 -5.812 1.00 0.00 O ATOM 15 N1 DG A 1 0.815 0.578 -5.695 1.00 0.00 N ATOM 16 C2 DG A 1 -0.019 1.675 -5.742 1.00 0.00 C ATOM 17 N2 DG A 1 -1.311 1.457 -5.512 1.00 0.00 N ATOM 18 N3 DG A 1 0.404 2.922 -5.998 1.00 0.00 N ATOM 19 C4 DG A 1 1.753 3.005 -6.185 1.00 0.00 C ATOM 0 H5' DG A 1 4.552 6.282 -8.160 1.00 0.00 H new ATOM 0 H5'' DG A 1 3.829 6.050 -9.739 1.00 0.00 H new ATOM 0 H4' DG A 1 1.997 7.642 -9.040 1.00 0.00 H new ATOM 0 H3' DG A 1 3.360 8.510 -6.846 1.00 0.00 H new ATOM 0 H2' DG A 1 3.777 6.330 -5.859 1.00 0.00 H new ATOM 0 H2'' DG A 1 2.341 6.858 -5.004 1.00 0.00 H new ATOM 0 HO5' DG A 1 5.401 7.753 -9.735 1.00 0.00 H new ATOM 0 H1' DG A 1 0.929 5.493 -6.218 1.00 0.00 H new ATOM 0 H8 DG A 1 4.607 4.398 -6.715 1.00 0.00 H new ATOM 0 H1 DG A 1 0.395 -0.333 -5.510 1.00 0.00 H new ATOM 0 H21 DG A 1 -1.971 2.234 -5.535 1.00 0.00 H new ATOM 0 H22 DG A 1 -1.641 0.513 -5.313 1.00 0.00 H new ATOM 32 P DC A 2 1.022 9.388 -5.528 1.00 0.00 P ATOM 33 OP1 DC A 2 0.138 10.494 -5.956 1.00 0.00 O ATOM 34 OP2 DC A 2 2.286 9.692 -4.821 1.00 0.00 O ATOM 35 O5' DC A 2 0.166 8.356 -4.630 1.00 0.00 O ATOM 36 C5' DC A 2 -1.135 7.954 -5.025 1.00 0.00 C ATOM 37 C4' DC A 2 -1.749 6.930 -4.064 1.00 0.00 C ATOM 38 O4' DC A 2 -1.021 5.713 -4.103 1.00 0.00 O ATOM 39 C3' DC A 2 -1.802 7.403 -2.604 1.00 0.00 C ATOM 40 O3' DC A 2 -3.126 7.205 -2.127 1.00 0.00 O ATOM 41 C2' DC A 2 -0.775 6.488 -1.932 1.00 0.00 C ATOM 42 C1' DC A 2 -0.929 5.224 -2.779 1.00 0.00 C ATOM 43 N1 DC A 2 0.188 4.241 -2.678 1.00 0.00 N ATOM 44 C2 DC A 2 -0.114 2.882 -2.485 1.00 0.00 C ATOM 45 O2 DC A 2 -1.264 2.491 -2.296 1.00 0.00 O ATOM 46 N3 DC A 2 0.899 1.968 -2.543 1.00 0.00 N ATOM 47 C4 DC A 2 2.156 2.353 -2.776 1.00 0.00 C ATOM 48 N4 DC A 2 3.096 1.416 -2.864 1.00 0.00 N ATOM 49 C5 DC A 2 2.499 3.734 -2.957 1.00 0.00 C ATOM 50 C6 DC A 2 1.489 4.636 -2.898 1.00 0.00 C ATOM 0 H5' DC A 2 -1.091 7.527 -6.027 1.00 0.00 H new ATOM 0 H5'' DC A 2 -1.782 8.830 -5.080 1.00 0.00 H new ATOM 0 H4' DC A 2 -2.774 6.792 -4.409 1.00 0.00 H new ATOM 0 H3' DC A 2 -1.574 8.454 -2.427 1.00 0.00 H new ATOM 0 H2' DC A 2 0.235 6.896 -1.976 1.00 0.00 H new ATOM 0 H2'' DC A 2 -1.002 6.312 -0.880 1.00 0.00 H new ATOM 0 H1' DC A 2 -1.794 4.658 -2.432 1.00 0.00 H new ATOM 0 H41 DC A 2 4.065 1.681 -3.041 1.00 0.00 H new ATOM 0 H42 DC A 2 2.848 0.433 -2.754 1.00 0.00 H new ATOM 0 H5 DC A 2 3.519 4.042 -3.133 1.00 0.00 H new ATOM 0 H6 DC A 2 1.709 5.686 -3.026 1.00 0.00 H new ATOM 62 P DG A 3 -3.662 7.821 -0.729 1.00 0.00 P ATOM 63 OP1 DG A 3 -5.141 7.779 -0.753 1.00 0.00 O ATOM 64 OP2 DG A 3 -2.974 9.109 -0.487 1.00 0.00 O ATOM 65 O5' DG A 3 -3.134 6.760 0.360 1.00 0.00 O ATOM 66 C5' DG A 3 -3.727 5.479 0.510 1.00 0.00 C ATOM 67 C4' DG A 3 -2.902 4.597 1.458 1.00 0.00 C ATOM 68 O4' DG A 3 -1.676 4.234 0.828 1.00 0.00 O ATOM 69 C3' DG A 3 -2.553 5.306 2.781 1.00 0.00 C ATOM 70 O3' DG A 3 -2.674 4.441 3.895 1.00 0.00 O ATOM 71 C2' DG A 3 -1.078 5.628 2.584 1.00 0.00 C ATOM 72 C1' DG A 3 -0.647 4.406 1.779 1.00 0.00 C ATOM 73 N9 DG A 3 0.693 4.529 1.154 1.00 0.00 N ATOM 74 C8 DG A 3 1.441 5.659 0.911 1.00 0.00 C ATOM 75 N7 DG A 3 2.652 5.424 0.492 1.00 0.00 N ATOM 76 C5 DG A 3 2.728 4.033 0.456 1.00 0.00 C ATOM 77 C6 DG A 3 3.819 3.174 0.103 1.00 0.00 C ATOM 78 O6 DG A 3 4.953 3.484 -0.263 1.00 0.00 O ATOM 79 N1 DG A 3 3.496 1.825 0.207 1.00 0.00 N ATOM 80 C2 DG A 3 2.259 1.356 0.594 1.00 0.00 C ATOM 81 N2 DG A 3 2.113 0.035 0.621 1.00 0.00 N ATOM 82 N3 DG A 3 1.234 2.149 0.943 1.00 0.00 N ATOM 83 C4 DG A 3 1.527 3.479 0.849 1.00 0.00 C ATOM 0 H5' DG A 3 -3.808 4.996 -0.464 1.00 0.00 H new ATOM 0 H5'' DG A 3 -4.740 5.587 0.897 1.00 0.00 H new ATOM 0 H4' DG A 3 -3.516 3.725 1.683 1.00 0.00 H new ATOM 0 H3' DG A 3 -3.204 6.158 2.980 1.00 0.00 H new ATOM 0 H2' DG A 3 -0.924 6.561 2.041 1.00 0.00 H new ATOM 0 H2'' DG A 3 -0.541 5.716 3.528 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.524 3.537 2.426 1.00 0.00 H new ATOM 0 H8 DG A 3 1.056 6.658 1.056 1.00 0.00 H new ATOM 0 H1 DG A 3 4.219 1.141 -0.017 1.00 0.00 H new ATOM 0 H21 DG A 3 1.221 -0.374 0.899 1.00 0.00 H new ATOM 0 H22 DG A 3 2.893 -0.570 0.364 1.00 0.00 H new ATOM 95 P DA A 4 -4.074 4.212 4.661 1.00 0.00 P ATOM 96 OP1 DA A 4 -5.186 4.260 3.684 1.00 0.00 O ATOM 97 OP2 DA A 4 -4.095 5.096 5.847 1.00 0.00 O ATOM 98 O5' DA A 4 -3.888 2.692 5.161 1.00 0.00 O ATOM 99 C5' DA A 4 -4.086 1.586 4.296 1.00 0.00 C ATOM 100 C4' DA A 4 -3.025 0.503 4.522 1.00 0.00 C ATOM 101 O4' DA A 4 -1.789 0.960 3.995 1.00 0.00 O ATOM 102 C3' DA A 4 -2.807 0.145 6.002 1.00 0.00 C ATOM 103 O3' DA A 4 -2.839 -1.268 6.134 1.00 0.00 O ATOM 104 C2' DA A 4 -1.440 0.773 6.289 1.00 0.00 C ATOM 105 C1' DA A 4 -0.761 0.694 4.926 1.00 0.00 C ATOM 106 N9 DA A 4 0.318 1.697 4.749 1.00 0.00 N ATOM 107 C8 DA A 4 0.258 3.058 4.931 1.00 0.00 C ATOM 108 N7 DA A 4 1.356 3.694 4.622 1.00 0.00 N ATOM 109 C5 DA A 4 2.216 2.677 4.217 1.00 0.00 C ATOM 110 C6 DA A 4 3.549 2.662 3.742 1.00 0.00 C ATOM 111 N6 DA A 4 4.274 3.767 3.558 1.00 0.00 N ATOM 112 N1 DA A 4 4.128 1.485 3.443 1.00 0.00 N ATOM 113 C2 DA A 4 3.413 0.370 3.592 1.00 0.00 C ATOM 114 N3 DA A 4 2.154 0.247 4.004 1.00 0.00 N ATOM 115 C4 DA A 4 1.597 1.452 4.306 1.00 0.00 C ATOM 0 H5' DA A 4 -4.051 1.922 3.260 1.00 0.00 H new ATOM 0 H5'' DA A 4 -5.078 1.166 4.461 1.00 0.00 H new ATOM 0 H4' DA A 4 -3.387 -0.395 4.022 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.557 0.508 6.704 1.00 0.00 H new ATOM 0 H2' DA A 4 -1.529 1.801 6.641 1.00 0.00 H new ATOM 0 H2'' DA A 4 -0.890 0.221 7.051 1.00 0.00 H new ATOM 0 H1' DA A 4 -0.287 -0.280 4.803 1.00 0.00 H new ATOM 0 H8 DA A 4 -0.624 3.560 5.299 1.00 0.00 H new ATOM 0 H61 DA A 4 5.231 3.697 3.213 1.00 0.00 H new ATOM 0 H62 DA A 4 3.871 4.681 3.762 1.00 0.00 H new ATOM 0 H2 DA A 4 3.921 -0.551 3.347 1.00 0.00 H new ATOM 127 P DA A 5 -2.609 -2.033 7.542 1.00 0.00 P ATOM 128 OP1 DA A 5 -3.384 -3.293 7.518 1.00 0.00 O ATOM 129 OP2 DA A 5 -2.802 -1.074 8.654 1.00 0.00 O ATOM 130 O5' DA A 5 -1.040 -2.386 7.449 1.00 0.00 O ATOM 131 C5' DA A 5 -0.552 -3.270 6.454 1.00 0.00 C ATOM 132 C4' DA A 5 0.975 -3.346 6.480 1.00 0.00 C ATOM 133 O4' DA A 5 1.536 -2.080 6.165 1.00 0.00 O ATOM 134 C3' DA A 5 1.551 -3.786 7.838 1.00 0.00 C ATOM 135 O3' DA A 5 2.514 -4.819 7.687 1.00 0.00 O ATOM 136 C2' DA A 5 2.249 -2.520 8.319 1.00 0.00 C ATOM 137 C1' DA A 5 2.671 -1.916 6.985 1.00 0.00 C ATOM 138 N9 DA A 5 3.067 -0.495 7.092 1.00 0.00 N ATOM 139 C8 DA A 5 2.330 0.574 7.545 1.00 0.00 C ATOM 140 N7 DA A 5 2.964 1.714 7.510 1.00 0.00 N ATOM 141 C5 DA A 5 4.213 1.380 6.991 1.00 0.00 C ATOM 142 C6 DA A 5 5.371 2.131 6.673 1.00 0.00 C ATOM 143 N6 DA A 5 5.456 3.453 6.834 1.00 0.00 N ATOM 144 N1 DA A 5 6.451 1.498 6.178 1.00 0.00 N ATOM 145 C2 DA A 5 6.383 0.181 5.992 1.00 0.00 C ATOM 146 N3 DA A 5 5.367 -0.642 6.242 1.00 0.00 N ATOM 147 C4 DA A 5 4.289 0.030 6.744 1.00 0.00 C ATOM 0 H5' DA A 5 -0.885 -2.935 5.472 1.00 0.00 H new ATOM 0 H5'' DA A 5 -0.971 -4.264 6.611 1.00 0.00 H new ATOM 0 H4' DA A 5 1.239 -4.101 5.739 1.00 0.00 H new ATOM 0 H3' DA A 5 0.788 -4.176 8.512 1.00 0.00 H new ATOM 0 H2' DA A 5 1.581 -1.865 8.879 1.00 0.00 H new ATOM 0 H2'' DA A 5 3.100 -2.735 8.965 1.00 0.00 H new ATOM 0 H1' DA A 5 3.560 -2.405 6.586 1.00 0.00 H new ATOM 0 H8 DA A 5 1.314 0.478 7.899 1.00 0.00 H new ATOM 0 H61 DA A 5 6.316 3.942 6.588 1.00 0.00 H new ATOM 0 H62 DA A 5 4.661 3.974 7.203 1.00 0.00 H new ATOM 0 H2 DA A 5 7.270 -0.281 5.584 1.00 0.00 H new ATOM 159 P DA A 6 2.097 -6.382 7.607 1.00 0.00 P ATOM 160 OP1 DA A 6 0.636 -6.488 7.410 1.00 0.00 O ATOM 161 OP2 DA A 6 2.719 -7.053 8.771 1.00 0.00 O ATOM 162 O5' DA A 6 2.851 -6.936 6.279 1.00 0.00 O ATOM 163 C5' DA A 6 2.560 -6.519 4.949 1.00 0.00 C ATOM 164 C4' DA A 6 1.177 -6.975 4.439 1.00 0.00 C ATOM 165 O4' DA A 6 0.302 -5.853 4.374 1.00 0.00 O ATOM 166 C3' DA A 6 1.243 -7.567 3.022 1.00 0.00 C ATOM 167 O3' DA A 6 0.253 -8.576 2.889 1.00 0.00 O ATOM 168 C2' DA A 6 0.975 -6.328 2.173 1.00 0.00 C ATOM 169 C1' DA A 6 -0.055 -5.593 3.026 1.00 0.00 C ATOM 170 N9 DA A 6 -0.078 -4.138 2.732 1.00 0.00 N ATOM 171 C8 DA A 6 0.957 -3.238 2.807 1.00 0.00 C ATOM 172 N7 DA A 6 0.670 -2.048 2.360 1.00 0.00 N ATOM 173 C5 DA A 6 -0.665 -2.148 1.978 1.00 0.00 C ATOM 174 C6 DA A 6 -1.588 -1.238 1.406 1.00 0.00 C ATOM 175 N6 DA A 6 -1.295 0.029 1.097 1.00 0.00 N ATOM 176 N1 DA A 6 -2.839 -1.659 1.140 1.00 0.00 N ATOM 177 C2 DA A 6 -3.161 -2.919 1.429 1.00 0.00 C ATOM 178 N3 DA A 6 -2.397 -3.870 1.963 1.00 0.00 N ATOM 179 C4 DA A 6 -1.136 -3.420 2.217 1.00 0.00 C ATOM 0 H5' DA A 6 3.329 -6.907 4.281 1.00 0.00 H new ATOM 0 H5'' DA A 6 2.614 -5.431 4.900 1.00 0.00 H new ATOM 0 H4' DA A 6 0.823 -7.736 5.134 1.00 0.00 H new ATOM 0 H3' DA A 6 2.174 -8.062 2.746 1.00 0.00 H new ATOM 0 H2' DA A 6 1.876 -5.735 2.016 1.00 0.00 H new ATOM 0 H2'' DA A 6 0.585 -6.582 1.187 1.00 0.00 H new ATOM 0 H1' DA A 6 -1.065 -5.942 2.812 1.00 0.00 H new ATOM 0 H8 DA A 6 1.928 -3.495 3.204 1.00 0.00 H new ATOM 0 H61 DA A 6 -2.008 0.632 0.687 1.00 0.00 H new ATOM 0 H62 DA A 6 -0.358 0.393 1.272 1.00 0.00 H new ATOM 0 H2 DA A 6 -4.176 -3.207 1.200 1.00 0.00 H new ATOM 191 P DG A 7 0.108 -9.502 1.568 1.00 0.00 P ATOM 192 OP1 DG A 7 -0.623 -10.733 1.941 1.00 0.00 O ATOM 193 OP2 DG A 7 1.434 -9.610 0.915 1.00 0.00 O ATOM 194 O5' DG A 7 -0.843 -8.618 0.615 1.00 0.00 O ATOM 195 C5' DG A 7 -2.182 -8.327 0.979 1.00 0.00 C ATOM 196 C4' DG A 7 -2.837 -7.389 -0.040 1.00 0.00 C ATOM 197 O4' DG A 7 -2.149 -6.147 -0.049 1.00 0.00 O ATOM 198 C3' DG A 7 -2.828 -7.953 -1.468 1.00 0.00 C ATOM 199 O3' DG A 7 -4.125 -7.805 -2.036 1.00 0.00 O ATOM 200 C2' DG A 7 -1.759 -7.092 -2.137 1.00 0.00 C ATOM 201 C1' DG A 7 -1.895 -5.768 -1.386 1.00 0.00 C ATOM 202 N9 DG A 7 -0.677 -4.920 -1.452 1.00 0.00 N ATOM 203 C8 DG A 7 0.634 -5.302 -1.306 1.00 0.00 C ATOM 204 N7 DG A 7 1.498 -4.336 -1.450 1.00 0.00 N ATOM 205 C5 DG A 7 0.707 -3.220 -1.706 1.00 0.00 C ATOM 206 C6 DG A 7 1.091 -1.865 -1.980 1.00 0.00 C ATOM 207 O6 DG A 7 2.225 -1.397 -2.066 1.00 0.00 O ATOM 208 N1 DG A 7 -0.003 -1.026 -2.177 1.00 0.00 N ATOM 209 C2 DG A 7 -1.314 -1.455 -2.160 1.00 0.00 C ATOM 210 N2 DG A 7 -2.244 -0.525 -2.367 1.00 0.00 N ATOM 211 N3 DG A 7 -1.683 -2.730 -1.947 1.00 0.00 N ATOM 212 C4 DG A 7 -0.629 -3.566 -1.711 1.00 0.00 C ATOM 0 H5' DG A 7 -2.202 -7.867 1.967 1.00 0.00 H new ATOM 0 H5'' DG A 7 -2.754 -9.253 1.046 1.00 0.00 H new ATOM 0 H4' DG A 7 -3.876 -7.270 0.267 1.00 0.00 H new ATOM 0 H3' DG A 7 -2.605 -9.016 -1.563 1.00 0.00 H new ATOM 0 H2' DG A 7 -0.763 -7.522 -2.028 1.00 0.00 H new ATOM 0 H2'' DG A 7 -1.940 -6.975 -3.205 1.00 0.00 H new ATOM 0 H1' DG A 7 -2.683 -5.159 -1.830 1.00 0.00 H new ATOM 0 H8 DG A 7 0.926 -6.319 -1.090 1.00 0.00 H new ATOM 0 H1 DG A 7 0.176 -0.036 -2.344 1.00 0.00 H new ATOM 0 H21 DG A 7 -3.231 -0.782 -2.366 1.00 0.00 H new ATOM 0 H22 DG A 7 -1.969 0.444 -2.527 1.00 0.00 H new ATOM 224 P DC A 8 -4.507 -8.297 -3.530 1.00 0.00 P ATOM 225 OP1 DC A 8 -5.895 -8.810 -3.515 1.00 0.00 O ATOM 226 OP2 DC A 8 -3.419 -9.147 -4.064 1.00 0.00 O ATOM 227 O5' DC A 8 -4.493 -6.907 -4.346 1.00 0.00 O ATOM 228 C5' DC A 8 -5.469 -5.909 -4.100 1.00 0.00 C ATOM 229 C4' DC A 8 -5.235 -4.674 -4.974 1.00 0.00 C ATOM 230 O4' DC A 8 -3.998 -4.081 -4.611 1.00 0.00 O ATOM 231 C3' DC A 8 -5.180 -5.000 -6.477 1.00 0.00 C ATOM 232 O3' DC A 8 -5.936 -4.067 -7.227 1.00 0.00 O ATOM 233 C2' DC A 8 -3.696 -4.850 -6.796 1.00 0.00 C ATOM 234 C1' DC A 8 -3.299 -3.763 -5.795 1.00 0.00 C ATOM 235 N1 DC A 8 -1.834 -3.687 -5.535 1.00 0.00 N ATOM 236 C2 DC A 8 -1.167 -2.474 -5.747 1.00 0.00 C ATOM 237 O2 DC A 8 -1.758 -1.477 -6.154 1.00 0.00 O ATOM 238 N3 DC A 8 0.173 -2.409 -5.507 1.00 0.00 N ATOM 239 C4 DC A 8 0.847 -3.476 -5.069 1.00 0.00 C ATOM 240 N4 DC A 8 2.147 -3.340 -4.834 1.00 0.00 N ATOM 241 C5 DC A 8 0.193 -4.734 -4.843 1.00 0.00 C ATOM 242 C6 DC A 8 -1.141 -4.789 -5.086 1.00 0.00 C ATOM 0 H5' DC A 8 -5.443 -5.623 -3.048 1.00 0.00 H new ATOM 0 H5'' DC A 8 -6.462 -6.313 -4.296 1.00 0.00 H new ATOM 0 H4' DC A 8 -6.078 -4.003 -4.807 1.00 0.00 H new ATOM 0 H3' DC A 8 -5.588 -5.982 -6.718 1.00 0.00 H new ATOM 0 H2' DC A 8 -3.144 -5.777 -6.641 1.00 0.00 H new ATOM 0 H2'' DC A 8 -3.523 -4.545 -7.828 1.00 0.00 H new ATOM 0 HO3' DC A 8 -5.884 -4.294 -8.179 1.00 0.00 H new ATOM 0 H1' DC A 8 -3.553 -2.781 -6.194 1.00 0.00 H new ATOM 0 H41 DC A 8 2.691 -4.135 -4.499 1.00 0.00 H new ATOM 0 H42 DC A 8 2.602 -2.440 -4.989 1.00 0.00 H new ATOM 0 H5 DC A 8 0.739 -5.599 -4.495 1.00 0.00 H new ATOM 0 H6 DC A 8 -1.670 -5.716 -4.924 1.00 0.00 H new TER 255 DC A 8