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 3.991 6.446 -10.186 1.00 0.00 O ATOM 2 C5' DG A 1 4.012 6.925 -8.856 1.00 0.00 C ATOM 3 C4' DG A 1 2.583 7.091 -8.318 1.00 0.00 C ATOM 4 O4' DG A 1 1.990 5.815 -8.118 1.00 0.00 O ATOM 5 C3' DG A 1 2.576 7.792 -6.956 1.00 0.00 C ATOM 6 O3' DG A 1 1.354 8.501 -6.824 1.00 0.00 O ATOM 7 C2' DG A 1 2.718 6.610 -6.000 1.00 0.00 C ATOM 8 C1' DG A 1 1.938 5.516 -6.731 1.00 0.00 C ATOM 9 N9 DG A 1 2.480 4.155 -6.506 1.00 0.00 N ATOM 10 C8 DG A 1 3.781 3.723 -6.584 1.00 0.00 C ATOM 11 N7 DG A 1 3.938 2.443 -6.396 1.00 0.00 N ATOM 12 C5 DG A 1 2.644 1.982 -6.162 1.00 0.00 C ATOM 13 C6 DG A 1 2.170 0.657 -5.888 1.00 0.00 C ATOM 14 O6 DG A 1 2.820 -0.384 -5.808 1.00 0.00 O ATOM 15 N1 DG A 1 0.792 0.613 -5.690 1.00 0.00 N ATOM 16 C2 DG A 1 -0.034 1.717 -5.744 1.00 0.00 C ATOM 17 N2 DG A 1 -1.325 1.508 -5.504 1.00 0.00 N ATOM 18 N3 DG A 1 0.397 2.959 -6.016 1.00 0.00 N ATOM 19 C4 DG A 1 1.746 3.028 -6.214 1.00 0.00 C ATOM 0 H5' DG A 1 4.535 7.881 -8.816 1.00 0.00 H new ATOM 0 H5'' DG A 1 4.566 6.232 -8.223 1.00 0.00 H new ATOM 0 H4' DG A 1 2.034 7.682 -9.051 1.00 0.00 H new ATOM 0 H3' DG A 1 3.353 8.537 -6.783 1.00 0.00 H new ATOM 0 H2' DG A 1 3.761 6.334 -5.845 1.00 0.00 H new ATOM 0 H2'' DG A 1 2.296 6.826 -5.018 1.00 0.00 H new ATOM 0 HO5' DG A 1 4.910 6.348 -10.513 1.00 0.00 H new ATOM 0 H1' DG A 1 0.919 5.508 -6.343 1.00 0.00 H new ATOM 0 H8 DG A 1 4.607 4.390 -6.785 1.00 0.00 H new ATOM 0 H1 DG A 1 0.366 -0.293 -5.493 1.00 0.00 H new ATOM 0 H21 DG A 1 -1.982 2.288 -5.531 1.00 0.00 H new ATOM 0 H22 DG A 1 -1.659 0.567 -5.293 1.00 0.00 H new ATOM 32 P DC A 2 0.994 9.393 -5.524 1.00 0.00 P ATOM 33 OP1 DC A 2 0.096 10.487 -5.960 1.00 0.00 O ATOM 34 OP2 DC A 2 2.251 9.716 -4.812 1.00 0.00 O ATOM 35 O5' DC A 2 0.148 8.350 -4.628 1.00 0.00 O ATOM 36 C5' DC A 2 -1.149 7.935 -5.023 1.00 0.00 C ATOM 37 C4' DC A 2 -1.752 6.909 -4.057 1.00 0.00 C ATOM 38 O4' DC A 2 -1.014 5.698 -4.098 1.00 0.00 O ATOM 39 C3' DC A 2 -1.800 7.384 -2.596 1.00 0.00 C ATOM 40 O3' DC A 2 -3.125 7.191 -2.116 1.00 0.00 O ATOM 41 C2' DC A 2 -0.775 6.467 -1.926 1.00 0.00 C ATOM 42 C1' DC A 2 -0.926 5.206 -2.775 1.00 0.00 C ATOM 43 N1 DC A 2 0.193 4.224 -2.674 1.00 0.00 N ATOM 44 C2 DC A 2 -0.105 2.866 -2.474 1.00 0.00 C ATOM 45 O2 DC A 2 -1.253 2.474 -2.270 1.00 0.00 O ATOM 46 N3 DC A 2 0.907 1.954 -2.539 1.00 0.00 N ATOM 47 C4 DC A 2 2.162 2.340 -2.783 1.00 0.00 C ATOM 48 N4 DC A 2 3.102 1.402 -2.874 1.00 0.00 N ATOM 49 C5 DC A 2 2.503 3.720 -2.969 1.00 0.00 C ATOM 50 C6 DC A 2 1.491 4.620 -2.905 1.00 0.00 C ATOM 0 H5' DC A 2 -1.101 7.504 -6.023 1.00 0.00 H new ATOM 0 H5'' DC A 2 -1.804 8.804 -5.081 1.00 0.00 H new ATOM 0 H4' DC A 2 -2.778 6.764 -4.396 1.00 0.00 H new ATOM 0 H3' DC A 2 -1.568 8.434 -2.420 1.00 0.00 H new ATOM 0 H2' DC A 2 0.235 6.875 -1.967 1.00 0.00 H new ATOM 0 H2'' DC A 2 -1.004 6.288 -0.875 1.00 0.00 H new ATOM 0 H1' DC A 2 -1.791 4.639 -2.432 1.00 0.00 H new ATOM 0 H41 DC A 2 4.070 1.666 -3.060 1.00 0.00 H new ATOM 0 H42 DC A 2 2.855 0.419 -2.758 1.00 0.00 H new ATOM 0 H5 DC A 2 3.521 4.029 -3.152 1.00 0.00 H new ATOM 0 H6 DC A 2 1.708 5.670 -3.038 1.00 0.00 H new ATOM 62 P DG A 3 -3.657 7.819 -0.722 1.00 0.00 P ATOM 63 OP1 DG A 3 -5.136 7.781 -0.746 1.00 0.00 O ATOM 64 OP2 DG A 3 -2.965 9.107 -0.491 1.00 0.00 O ATOM 65 O5' DG A 3 -3.131 6.762 0.372 1.00 0.00 O ATOM 66 C5' DG A 3 -3.729 5.487 0.533 1.00 0.00 C ATOM 67 C4' DG A 3 -2.906 4.605 1.482 1.00 0.00 C ATOM 68 O4' DG A 3 -1.683 4.236 0.850 1.00 0.00 O ATOM 69 C3' DG A 3 -2.550 5.321 2.801 1.00 0.00 C ATOM 70 O3' DG A 3 -2.667 4.463 3.921 1.00 0.00 O ATOM 71 C2' DG A 3 -1.077 5.641 2.597 1.00 0.00 C ATOM 72 C1' DG A 3 -0.650 4.413 1.797 1.00 0.00 C ATOM 73 N9 DG A 3 0.687 4.529 1.166 1.00 0.00 N ATOM 74 C8 DG A 3 1.437 5.654 0.918 1.00 0.00 C ATOM 75 N7 DG A 3 2.646 5.414 0.491 1.00 0.00 N ATOM 76 C5 DG A 3 2.715 4.023 0.457 1.00 0.00 C ATOM 77 C6 DG A 3 3.802 3.159 0.100 1.00 0.00 C ATOM 78 O6 DG A 3 4.934 3.463 -0.271 1.00 0.00 O ATOM 79 N1 DG A 3 3.473 1.811 0.207 1.00 0.00 N ATOM 80 C2 DG A 3 2.236 1.348 0.600 1.00 0.00 C ATOM 81 N2 DG A 3 2.084 0.028 0.632 1.00 0.00 N ATOM 82 N3 DG A 3 1.216 2.146 0.953 1.00 0.00 N ATOM 83 C4 DG A 3 1.515 3.474 0.857 1.00 0.00 C ATOM 0 H5' DG A 3 -3.817 4.998 -0.437 1.00 0.00 H new ATOM 0 H5'' DG A 3 -4.740 5.603 0.924 1.00 0.00 H new ATOM 0 H4' DG A 3 -3.522 3.736 1.712 1.00 0.00 H new ATOM 0 H3' DG A 3 -3.200 6.174 2.998 1.00 0.00 H new ATOM 0 H2' DG A 3 -0.924 6.570 2.048 1.00 0.00 H new ATOM 0 H2'' DG A 3 -0.536 5.734 3.539 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.525 3.549 2.450 1.00 0.00 H new ATOM 0 H8 DG A 3 1.057 6.654 1.065 1.00 0.00 H new ATOM 0 H1 DG A 3 4.192 1.123 -0.019 1.00 0.00 H new ATOM 0 H21 DG A 3 1.191 -0.376 0.915 1.00 0.00 H new ATOM 0 H22 DG A 3 2.860 -0.581 0.374 1.00 0.00 H new ATOM 95 P DA A 4 -4.064 4.230 4.690 1.00 0.00 P ATOM 96 OP1 DA A 4 -5.180 4.282 3.718 1.00 0.00 O ATOM 97 OP2 DA A 4 -4.081 5.109 5.880 1.00 0.00 O ATOM 98 O5' DA A 4 -3.875 2.709 5.183 1.00 0.00 O ATOM 99 C5' DA A 4 -4.078 1.605 4.314 1.00 0.00 C ATOM 100 C4' DA A 4 -3.015 0.523 4.533 1.00 0.00 C ATOM 101 O4' DA A 4 -1.782 0.985 4.004 1.00 0.00 O ATOM 102 C3' DA A 4 -2.793 0.159 6.010 1.00 0.00 C ATOM 103 O3' DA A 4 -2.830 -1.255 6.139 1.00 0.00 O ATOM 104 C2' DA A 4 -1.423 0.780 6.291 1.00 0.00 C ATOM 105 C1' DA A 4 -0.750 0.704 4.925 1.00 0.00 C ATOM 106 N9 DA A 4 0.334 1.699 4.750 1.00 0.00 N ATOM 107 C8 DA A 4 0.282 3.060 4.929 1.00 0.00 C ATOM 108 N7 DA A 4 1.381 3.691 4.619 1.00 0.00 N ATOM 109 C5 DA A 4 2.236 2.669 4.213 1.00 0.00 C ATOM 110 C6 DA A 4 3.570 2.646 3.737 1.00 0.00 C ATOM 111 N6 DA A 4 4.300 3.747 3.549 1.00 0.00 N ATOM 112 N1 DA A 4 4.143 1.465 3.440 1.00 0.00 N ATOM 113 C2 DA A 4 3.422 0.355 3.591 1.00 0.00 C ATOM 114 N3 DA A 4 2.163 0.238 4.005 1.00 0.00 N ATOM 115 C4 DA A 4 1.612 1.448 4.306 1.00 0.00 C ATOM 0 H5' DA A 4 -4.047 1.944 3.278 1.00 0.00 H new ATOM 0 H5'' DA A 4 -5.069 1.184 4.483 1.00 0.00 H new ATOM 0 H4' DA A 4 -3.376 -0.374 4.030 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.539 0.522 6.717 1.00 0.00 H new ATOM 0 H2' DA A 4 -1.507 1.807 6.647 1.00 0.00 H new ATOM 0 H2'' DA A 4 -0.871 0.224 7.049 1.00 0.00 H new ATOM 0 H1' DA A 4 -0.283 -0.272 4.792 1.00 0.00 H new ATOM 0 H8 DA A 4 -0.598 3.567 5.297 1.00 0.00 H new ATOM 0 H61 DA A 4 5.257 3.672 3.204 1.00 0.00 H new ATOM 0 H62 DA A 4 3.901 4.664 3.751 1.00 0.00 H new ATOM 0 H2 DA A 4 3.924 -0.569 3.346 1.00 0.00 H new ATOM 127 P DA A 5 -2.600 -2.026 7.544 1.00 0.00 P ATOM 128 OP1 DA A 5 -3.380 -3.283 7.518 1.00 0.00 O ATOM 129 OP2 DA A 5 -2.789 -1.070 8.660 1.00 0.00 O ATOM 130 O5' DA A 5 -1.032 -2.387 7.449 1.00 0.00 O ATOM 131 C5' DA A 5 -0.549 -3.271 6.452 1.00 0.00 C ATOM 132 C4' DA A 5 0.979 -3.350 6.474 1.00 0.00 C ATOM 133 O4' DA A 5 1.543 -2.085 6.161 1.00 0.00 O ATOM 134 C3' DA A 5 1.555 -3.797 7.829 1.00 0.00 C ATOM 135 O3' DA A 5 2.521 -4.829 7.675 1.00 0.00 O ATOM 136 C2' DA A 5 2.251 -2.532 8.317 1.00 0.00 C ATOM 137 C1' DA A 5 2.674 -1.921 6.987 1.00 0.00 C ATOM 138 N9 DA A 5 3.062 -0.498 7.101 1.00 0.00 N ATOM 139 C8 DA A 5 2.317 0.562 7.555 1.00 0.00 C ATOM 140 N7 DA A 5 2.942 1.708 7.525 1.00 0.00 N ATOM 141 C5 DA A 5 4.194 1.384 7.005 1.00 0.00 C ATOM 142 C6 DA A 5 5.346 2.146 6.692 1.00 0.00 C ATOM 143 N6 DA A 5 5.420 3.468 6.856 1.00 0.00 N ATOM 144 N1 DA A 5 6.433 1.521 6.197 1.00 0.00 N ATOM 145 C2 DA A 5 6.376 0.203 6.008 1.00 0.00 C ATOM 146 N3 DA A 5 5.364 -0.628 6.255 1.00 0.00 N ATOM 147 C4 DA A 5 4.282 0.035 6.757 1.00 0.00 C ATOM 0 H5' DA A 5 -0.884 -2.934 5.471 1.00 0.00 H new ATOM 0 H5'' DA A 5 -0.969 -4.264 6.609 1.00 0.00 H new ATOM 0 H4' DA A 5 1.241 -4.102 5.729 1.00 0.00 H new ATOM 0 H3' DA A 5 0.792 -4.193 8.499 1.00 0.00 H new ATOM 0 H2' DA A 5 1.582 -1.880 8.879 1.00 0.00 H new ATOM 0 H2'' DA A 5 3.101 -2.749 8.963 1.00 0.00 H new ATOM 0 H1' DA A 5 3.566 -2.406 6.590 1.00 0.00 H new ATOM 0 H8 DA A 5 1.301 0.457 7.907 1.00 0.00 H new ATOM 0 H61 DA A 5 6.277 3.965 6.613 1.00 0.00 H new ATOM 0 H62 DA A 5 4.620 3.982 7.224 1.00 0.00 H new ATOM 0 H2 DA A 5 7.267 -0.251 5.601 1.00 0.00 H new ATOM 159 P DA A 6 2.105 -6.391 7.592 1.00 0.00 P ATOM 160 OP1 DA A 6 0.643 -6.499 7.401 1.00 0.00 O ATOM 161 OP2 DA A 6 2.732 -7.067 8.750 1.00 0.00 O ATOM 162 O5' DA A 6 2.854 -6.941 6.259 1.00 0.00 O ATOM 163 C5' DA A 6 2.554 -6.524 4.932 1.00 0.00 C ATOM 164 C4' DA A 6 1.170 -6.982 4.427 1.00 0.00 C ATOM 165 O4' DA A 6 0.290 -5.862 4.371 1.00 0.00 O ATOM 166 C3' DA A 6 1.232 -7.569 3.009 1.00 0.00 C ATOM 167 O3' DA A 6 0.244 -8.584 2.880 1.00 0.00 O ATOM 168 C2' DA A 6 0.953 -6.330 2.165 1.00 0.00 C ATOM 169 C1' DA A 6 -0.074 -5.599 3.026 1.00 0.00 C ATOM 170 N9 DA A 6 -0.100 -4.143 2.737 1.00 0.00 N ATOM 171 C8 DA A 6 0.930 -3.238 2.820 1.00 0.00 C ATOM 172 N7 DA A 6 0.640 -2.048 2.378 1.00 0.00 N ATOM 173 C5 DA A 6 -0.692 -2.153 1.986 1.00 0.00 C ATOM 174 C6 DA A 6 -1.613 -1.243 1.411 1.00 0.00 C ATOM 175 N6 DA A 6 -1.323 0.026 1.109 1.00 0.00 N ATOM 176 N1 DA A 6 -2.861 -1.670 1.135 1.00 0.00 N ATOM 177 C2 DA A 6 -3.179 -2.931 1.417 1.00 0.00 C ATOM 178 N3 DA A 6 -2.416 -3.881 1.953 1.00 0.00 N ATOM 179 C4 DA A 6 -1.158 -3.427 2.217 1.00 0.00 C ATOM 0 H5' DA A 6 3.320 -6.909 4.259 1.00 0.00 H new ATOM 0 H5'' DA A 6 2.605 -5.436 4.884 1.00 0.00 H new ATOM 0 H4' DA A 6 0.820 -7.747 5.121 1.00 0.00 H new ATOM 0 H3' DA A 6 2.164 -8.058 2.726 1.00 0.00 H new ATOM 0 H2' DA A 6 1.851 -5.734 2.003 1.00 0.00 H new ATOM 0 H2'' DA A 6 0.557 -6.584 1.182 1.00 0.00 H new ATOM 0 H1' DA A 6 -1.084 -5.950 2.816 1.00 0.00 H new ATOM 0 H8 DA A 6 1.901 -3.493 3.219 1.00 0.00 H new ATOM 0 H61 DA A 6 -2.036 0.628 0.696 1.00 0.00 H new ATOM 0 H62 DA A 6 -0.389 0.393 1.292 1.00 0.00 H new ATOM 0 H2 DA A 6 -4.191 -3.223 1.179 1.00 0.00 H new ATOM 191 P DG A 7 0.099 -9.510 1.559 1.00 0.00 P ATOM 192 OP1 DG A 7 -0.634 -10.739 1.935 1.00 0.00 O ATOM 193 OP2 DG A 7 1.424 -9.621 0.907 1.00 0.00 O ATOM 194 O5' DG A 7 -0.852 -8.627 0.605 1.00 0.00 O ATOM 195 C5' DG A 7 -2.192 -8.335 0.965 1.00 0.00 C ATOM 196 C4' DG A 7 -2.846 -7.396 -0.057 1.00 0.00 C ATOM 197 O4' DG A 7 -2.152 -6.155 -0.062 1.00 0.00 O ATOM 198 C3' DG A 7 -2.834 -7.960 -1.486 1.00 0.00 C ATOM 199 O3' DG A 7 -4.131 -7.815 -2.052 1.00 0.00 O ATOM 200 C2' DG A 7 -1.767 -7.097 -2.154 1.00 0.00 C ATOM 201 C1' DG A 7 -1.898 -5.774 -1.398 1.00 0.00 C ATOM 202 N9 DG A 7 -0.675 -4.932 -1.459 1.00 0.00 N ATOM 203 C8 DG A 7 0.635 -5.318 -1.315 1.00 0.00 C ATOM 204 N7 DG A 7 1.501 -4.356 -1.449 1.00 0.00 N ATOM 205 C5 DG A 7 0.715 -3.234 -1.697 1.00 0.00 C ATOM 206 C6 DG A 7 1.103 -1.878 -1.960 1.00 0.00 C ATOM 207 O6 DG A 7 2.238 -1.412 -2.041 1.00 0.00 O ATOM 208 N1 DG A 7 0.012 -1.037 -2.155 1.00 0.00 N ATOM 209 C2 DG A 7 -1.301 -1.461 -2.144 1.00 0.00 C ATOM 210 N2 DG A 7 -2.227 -0.526 -2.349 1.00 0.00 N ATOM 211 N3 DG A 7 -1.673 -2.736 -1.940 1.00 0.00 N ATOM 212 C4 DG A 7 -0.622 -3.575 -1.708 1.00 0.00 C ATOM 0 H5' DG A 7 -2.214 -7.875 1.953 1.00 0.00 H new ATOM 0 H5'' DG A 7 -2.764 -9.260 1.031 1.00 0.00 H new ATOM 0 H4' DG A 7 -3.886 -7.276 0.245 1.00 0.00 H new ATOM 0 H3' DG A 7 -2.608 -9.022 -1.583 1.00 0.00 H new ATOM 0 H2' DG A 7 -0.771 -7.528 -2.050 1.00 0.00 H new ATOM 0 H2'' DG A 7 -1.952 -6.976 -3.221 1.00 0.00 H new ATOM 0 H1' DG A 7 -2.684 -5.162 -1.841 1.00 0.00 H new ATOM 0 H8 DG A 7 0.923 -6.338 -1.107 1.00 0.00 H new ATOM 0 H1 DG A 7 0.194 -0.046 -2.316 1.00 0.00 H new ATOM 0 H21 DG A 7 -3.215 -0.779 -2.352 1.00 0.00 H new ATOM 0 H22 DG A 7 -1.948 0.443 -2.503 1.00 0.00 H new ATOM 224 P DC A 8 -4.512 -8.306 -3.548 1.00 0.00 P ATOM 225 OP1 DC A 8 -5.903 -8.815 -3.534 1.00 0.00 O ATOM 226 OP2 DC A 8 -3.426 -9.159 -4.080 1.00 0.00 O ATOM 227 O5' DC A 8 -4.493 -6.916 -4.362 1.00 0.00 O ATOM 228 C5' DC A 8 -5.468 -5.916 -4.116 1.00 0.00 C ATOM 229 C4' DC A 8 -5.220 -4.676 -4.979 1.00 0.00 C ATOM 230 O4' DC A 8 -3.983 -4.092 -4.602 1.00 0.00 O ATOM 231 C3' DC A 8 -5.154 -4.990 -6.484 1.00 0.00 C ATOM 232 O3' DC A 8 -5.910 -4.053 -7.230 1.00 0.00 O ATOM 233 C2' DC A 8 -3.669 -4.835 -6.793 1.00 0.00 C ATOM 234 C1' DC A 8 -3.279 -3.758 -5.779 1.00 0.00 C ATOM 235 N1 DC A 8 -1.815 -3.677 -5.513 1.00 0.00 N ATOM 236 C2 DC A 8 -1.157 -2.454 -5.700 1.00 0.00 C ATOM 237 O2 DC A 8 -1.757 -1.449 -6.078 1.00 0.00 O ATOM 238 N3 DC A 8 0.183 -2.386 -5.464 1.00 0.00 N ATOM 239 C4 DC A 8 0.865 -3.459 -5.054 1.00 0.00 C ATOM 240 N4 DC A 8 2.168 -3.321 -4.825 1.00 0.00 N ATOM 241 C5 DC A 8 0.220 -4.724 -4.850 1.00 0.00 C ATOM 242 C6 DC A 8 -1.114 -4.781 -5.090 1.00 0.00 C ATOM 0 H5' DC A 8 -5.450 -5.638 -3.062 1.00 0.00 H new ATOM 0 H5'' DC A 8 -6.461 -6.314 -4.324 1.00 0.00 H new ATOM 0 H4' DC A 8 -6.061 -4.003 -4.813 1.00 0.00 H new ATOM 0 H3' DC A 8 -5.557 -5.971 -6.736 1.00 0.00 H new ATOM 0 H2' DC A 8 -3.116 -5.763 -6.644 1.00 0.00 H new ATOM 0 H2'' DC A 8 -3.491 -4.519 -7.821 1.00 0.00 H new ATOM 0 HO3' DC A 8 -5.852 -4.271 -8.184 1.00 0.00 H new ATOM 0 H1' DC A 8 -3.533 -2.772 -6.168 1.00 0.00 H new ATOM 0 H41 DC A 8 2.718 -4.120 -4.511 1.00 0.00 H new ATOM 0 H42 DC A 8 2.617 -2.416 -4.963 1.00 0.00 H new ATOM 0 H5 DC A 8 0.772 -5.592 -4.520 1.00 0.00 H new ATOM 0 H6 DC A 8 -1.637 -5.715 -4.945 1.00 0.00 H new TER 255 DC A 8