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= 0.0362 USER MOD Single : A 7 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 4.470 -0.800 10.386 1.00 0.00 O ATOM 2 C5' DG A 1 4.155 0.531 10.030 1.00 0.00 C ATOM 3 C4' DG A 1 5.047 0.954 8.855 1.00 0.00 C ATOM 4 O4' DG A 1 4.794 0.060 7.772 1.00 0.00 O ATOM 5 C3' DG A 1 4.699 2.353 8.347 1.00 0.00 C ATOM 6 O3' DG A 1 5.859 2.895 7.739 1.00 0.00 O ATOM 7 C2' DG A 1 3.559 2.063 7.372 1.00 0.00 C ATOM 8 C1' DG A 1 3.966 0.701 6.801 1.00 0.00 C ATOM 9 N9 DG A 1 2.818 -0.181 6.448 1.00 0.00 N ATOM 10 C8 DG A 1 1.622 -0.396 7.106 1.00 0.00 C ATOM 11 N7 DG A 1 0.883 -1.329 6.581 1.00 0.00 N ATOM 12 C5 DG A 1 1.597 -1.727 5.451 1.00 0.00 C ATOM 13 C6 DG A 1 1.280 -2.680 4.423 1.00 0.00 C ATOM 14 O6 DG A 1 0.307 -3.424 4.318 1.00 0.00 O ATOM 15 N1 DG A 1 2.228 -2.737 3.421 1.00 0.00 N ATOM 16 C2 DG A 1 3.345 -1.959 3.385 1.00 0.00 C ATOM 17 N2 DG A 1 4.135 -2.108 2.347 1.00 0.00 N ATOM 18 N3 DG A 1 3.684 -1.080 4.330 1.00 0.00 N ATOM 19 C4 DG A 1 2.765 -1.002 5.341 1.00 0.00 C ATOM 0 H5' DG A 1 4.310 1.196 10.880 1.00 0.00 H new ATOM 0 H5'' DG A 1 3.104 0.609 9.753 1.00 0.00 H new ATOM 0 H4' DG A 1 6.082 0.940 9.197 1.00 0.00 H new ATOM 0 H3' DG A 1 4.394 3.087 9.093 1.00 0.00 H new ATOM 0 H2' DG A 1 2.593 2.022 7.875 1.00 0.00 H new ATOM 0 H2'' DG A 1 3.483 2.824 6.596 1.00 0.00 H new ATOM 0 HO5' DG A 1 4.832 -1.270 9.606 1.00 0.00 H new ATOM 0 H1' DG A 1 4.491 0.876 5.862 1.00 0.00 H new ATOM 0 H8 DG A 1 1.326 0.163 7.981 1.00 0.00 H new ATOM 0 H1 DG A 1 2.083 -3.402 2.662 1.00 0.00 H new ATOM 0 H21 DG A 1 4.986 -1.550 2.269 1.00 0.00 H new ATOM 0 H22 DG A 1 3.898 -2.781 1.618 1.00 0.00 H new ATOM 32 P DC A 2 5.948 4.440 7.288 1.00 0.00 P ATOM 33 OP1 DC A 2 7.377 4.814 7.209 1.00 0.00 O ATOM 34 OP2 DC A 2 5.015 5.217 8.133 1.00 0.00 O ATOM 35 O5' DC A 2 5.357 4.368 5.795 1.00 0.00 O ATOM 36 C5' DC A 2 6.073 3.725 4.752 1.00 0.00 C ATOM 37 C4' DC A 2 5.188 3.577 3.514 1.00 0.00 C ATOM 38 O4' DC A 2 4.121 2.659 3.738 1.00 0.00 O ATOM 39 C3' DC A 2 4.576 4.884 2.984 1.00 0.00 C ATOM 40 O3' DC A 2 5.091 5.109 1.678 1.00 0.00 O ATOM 41 C2' DC A 2 3.097 4.523 2.971 1.00 0.00 C ATOM 42 C1' DC A 2 3.085 2.998 2.837 1.00 0.00 C ATOM 43 N1 DC A 2 1.862 2.248 3.249 1.00 0.00 N ATOM 44 C2 DC A 2 1.526 1.076 2.565 1.00 0.00 C ATOM 45 O2 DC A 2 2.138 0.711 1.563 1.00 0.00 O ATOM 46 N3 DC A 2 0.491 0.309 3.000 1.00 0.00 N ATOM 47 C4 DC A 2 -0.153 0.643 4.105 1.00 0.00 C ATOM 48 N4 DC A 2 -1.163 -0.120 4.444 1.00 0.00 N ATOM 49 C5 DC A 2 0.159 1.810 4.861 1.00 0.00 C ATOM 50 C6 DC A 2 1.125 2.616 4.353 1.00 0.00 C ATOM 0 H5' DC A 2 6.411 2.744 5.085 1.00 0.00 H new ATOM 0 H5'' DC A 2 6.964 4.302 4.504 1.00 0.00 H new ATOM 0 H4' DC A 2 5.880 3.208 2.756 1.00 0.00 H new ATOM 0 H3' DC A 2 4.782 5.791 3.553 1.00 0.00 H new ATOM 0 H2' DC A 2 2.600 4.847 3.885 1.00 0.00 H new ATOM 0 H2'' DC A 2 2.578 5.000 2.140 1.00 0.00 H new ATOM 0 H1' DC A 2 3.168 2.731 1.784 1.00 0.00 H new ATOM 0 H41 DC A 2 -1.699 0.088 5.287 1.00 0.00 H new ATOM 0 H42 DC A 2 -1.414 -0.921 3.865 1.00 0.00 H new ATOM 0 H5 DC A 2 -0.346 2.040 5.788 1.00 0.00 H new ATOM 0 H6 DC A 2 1.321 3.568 4.825 1.00 0.00 H new ATOM 62 P DG A 3 4.581 6.302 0.710 1.00 0.00 P ATOM 63 OP1 DG A 3 5.687 6.654 -0.205 1.00 0.00 O ATOM 64 OP2 DG A 3 3.934 7.346 1.534 1.00 0.00 O ATOM 65 O5' DG A 3 3.440 5.563 -0.157 1.00 0.00 O ATOM 66 C5' DG A 3 3.768 4.467 -0.996 1.00 0.00 C ATOM 67 C4' DG A 3 2.557 3.880 -1.739 1.00 0.00 C ATOM 68 O4' DG A 3 1.554 3.492 -0.809 1.00 0.00 O ATOM 69 C3' DG A 3 1.902 4.826 -2.751 1.00 0.00 C ATOM 70 O3' DG A 3 1.454 4.017 -3.827 1.00 0.00 O ATOM 71 C2' DG A 3 0.799 5.452 -1.904 1.00 0.00 C ATOM 72 C1' DG A 3 0.387 4.282 -1.009 1.00 0.00 C ATOM 73 N9 DG A 3 -0.119 4.652 0.337 1.00 0.00 N ATOM 74 C8 DG A 3 0.039 5.784 1.092 1.00 0.00 C ATOM 75 N7 DG A 3 -0.257 5.638 2.363 1.00 0.00 N ATOM 76 C5 DG A 3 -0.956 4.420 2.364 1.00 0.00 C ATOM 77 C6 DG A 3 -1.769 3.774 3.365 1.00 0.00 C ATOM 78 O6 DG A 3 -2.015 4.118 4.517 1.00 0.00 O ATOM 79 N1 DG A 3 -2.355 2.593 2.930 1.00 0.00 N ATOM 80 C2 DG A 3 -2.208 2.084 1.674 1.00 0.00 C ATOM 81 N2 DG A 3 -2.743 0.915 1.396 1.00 0.00 N ATOM 82 N3 DG A 3 -1.489 2.667 0.722 1.00 0.00 N ATOM 83 C4 DG A 3 -0.893 3.831 1.120 1.00 0.00 C ATOM 0 H5' DG A 3 4.229 3.684 -0.394 1.00 0.00 H new ATOM 0 H5'' DG A 3 4.511 4.788 -1.726 1.00 0.00 H new ATOM 0 H4' DG A 3 2.959 3.033 -2.295 1.00 0.00 H new ATOM 0 H3' DG A 3 2.514 5.603 -3.209 1.00 0.00 H new ATOM 0 H2' DG A 3 1.161 6.302 -1.325 1.00 0.00 H new ATOM 0 H2'' DG A 3 -0.030 5.812 -2.514 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.435 3.778 -1.516 1.00 0.00 H new ATOM 0 H8 DG A 3 0.379 6.721 0.676 1.00 0.00 H new ATOM 0 H1 DG A 3 -2.932 2.074 3.592 1.00 0.00 H new ATOM 0 H21 DG A 3 -2.644 0.518 0.462 1.00 0.00 H new ATOM 0 H22 DG A 3 -3.257 0.406 2.115 1.00 0.00 H new ATOM 95 P DA A 4 0.573 4.576 -5.053 1.00 0.00 P ATOM 96 OP1 DA A 4 0.918 3.804 -6.266 1.00 0.00 O ATOM 97 OP2 DA A 4 0.651 6.053 -5.061 1.00 0.00 O ATOM 98 O5' DA A 4 -0.895 4.136 -4.563 1.00 0.00 O ATOM 99 C5' DA A 4 -1.241 2.762 -4.461 1.00 0.00 C ATOM 100 C4' DA A 4 -2.672 2.564 -3.947 1.00 0.00 C ATOM 101 O4' DA A 4 -2.756 2.998 -2.597 1.00 0.00 O ATOM 102 C3' DA A 4 -3.700 3.349 -4.774 1.00 0.00 C ATOM 103 O3' DA A 4 -4.872 2.556 -4.868 1.00 0.00 O ATOM 104 C2' DA A 4 -3.995 4.533 -3.860 1.00 0.00 C ATOM 105 C1' DA A 4 -3.883 3.842 -2.501 1.00 0.00 C ATOM 106 N9 DA A 4 -3.709 4.760 -1.358 1.00 0.00 N ATOM 107 C8 DA A 4 -2.871 5.842 -1.227 1.00 0.00 C ATOM 108 N7 DA A 4 -2.907 6.419 -0.057 1.00 0.00 N ATOM 109 C5 DA A 4 -3.853 5.659 0.636 1.00 0.00 C ATOM 110 C6 DA A 4 -4.375 5.686 1.948 1.00 0.00 C ATOM 111 N6 DA A 4 -3.958 6.493 2.907 1.00 0.00 N ATOM 112 N1 DA A 4 -5.336 4.835 2.319 1.00 0.00 N ATOM 113 C2 DA A 4 -5.744 3.930 1.438 1.00 0.00 C ATOM 114 N3 DA A 4 -5.296 3.738 0.204 1.00 0.00 N ATOM 115 C4 DA A 4 -4.350 4.653 -0.148 1.00 0.00 C ATOM 0 H5' DA A 4 -0.543 2.262 -3.790 1.00 0.00 H new ATOM 0 H5'' DA A 4 -1.139 2.289 -5.438 1.00 0.00 H new ATOM 0 H4' DA A 4 -2.902 1.502 -4.033 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.372 3.624 -5.777 1.00 0.00 H new ATOM 0 H2' DA A 4 -3.275 5.342 -3.978 1.00 0.00 H new ATOM 0 H2'' DA A 4 -4.984 4.958 -4.033 1.00 0.00 H new ATOM 0 H1' DA A 4 -4.816 3.316 -2.299 1.00 0.00 H new ATOM 0 H8 DA A 4 -2.234 6.187 -2.028 1.00 0.00 H new ATOM 0 H61 DA A 4 -4.387 6.451 3.831 1.00 0.00 H new ATOM 0 H62 DA A 4 -3.207 7.158 2.723 1.00 0.00 H new ATOM 0 H2 DA A 4 -6.535 3.271 1.765 1.00 0.00 H new ATOM 127 P DA A 5 -5.864 2.607 -6.134 1.00 0.00 P ATOM 128 OP1 DA A 5 -5.439 3.676 -7.062 1.00 0.00 O ATOM 129 OP2 DA A 5 -7.262 2.525 -5.658 1.00 0.00 O ATOM 130 O5' DA A 5 -5.404 1.173 -6.703 1.00 0.00 O ATOM 131 C5' DA A 5 -5.918 -0.017 -6.125 1.00 0.00 C ATOM 132 C4' DA A 5 -4.908 -1.165 -6.214 1.00 0.00 C ATOM 133 O4' DA A 5 -3.850 -0.852 -5.317 1.00 0.00 O ATOM 134 C3' DA A 5 -5.491 -2.504 -5.728 1.00 0.00 C ATOM 135 O3' DA A 5 -4.957 -3.533 -6.548 1.00 0.00 O ATOM 136 C2' DA A 5 -5.001 -2.553 -4.275 1.00 0.00 C ATOM 137 C1' DA A 5 -3.620 -1.937 -4.446 1.00 0.00 C ATOM 138 N9 DA A 5 -2.956 -1.395 -3.239 1.00 0.00 N ATOM 139 C8 DA A 5 -3.490 -0.962 -2.047 1.00 0.00 C ATOM 140 N7 DA A 5 -2.657 -0.291 -1.293 1.00 0.00 N ATOM 141 C5 DA A 5 -1.475 -0.311 -2.047 1.00 0.00 C ATOM 142 C6 DA A 5 -0.189 0.257 -1.902 1.00 0.00 C ATOM 143 N6 DA A 5 0.162 1.072 -0.931 1.00 0.00 N ATOM 144 N1 DA A 5 0.780 0.013 -2.789 1.00 0.00 N ATOM 145 C2 DA A 5 0.487 -0.750 -3.834 1.00 0.00 C ATOM 146 N3 DA A 5 -0.680 -1.304 -4.137 1.00 0.00 N ATOM 147 C4 DA A 5 -1.629 -1.045 -3.192 1.00 0.00 C ATOM 0 H5' DA A 5 -6.839 -0.301 -6.633 1.00 0.00 H new ATOM 0 H5'' DA A 5 -6.173 0.165 -5.081 1.00 0.00 H new ATOM 0 H4' DA A 5 -4.603 -1.268 -7.255 1.00 0.00 H new ATOM 0 H3' DA A 5 -6.574 -2.618 -5.782 1.00 0.00 H new ATOM 0 H2' DA A 5 -5.635 -1.977 -3.601 1.00 0.00 H new ATOM 0 H2'' DA A 5 -4.959 -3.569 -3.882 1.00 0.00 H new ATOM 0 H1' DA A 5 -2.948 -2.727 -4.781 1.00 0.00 H new ATOM 0 H8 DA A 5 -4.512 -1.159 -1.758 1.00 0.00 H new ATOM 0 H61 DA A 5 1.112 1.442 -0.894 1.00 0.00 H new ATOM 0 H62 DA A 5 -0.516 1.334 -0.215 1.00 0.00 H new ATOM 0 H2 DA A 5 1.297 -0.944 -4.522 1.00 0.00 H new ATOM 159 P DG A 6 -5.257 -5.101 -6.302 1.00 0.00 P ATOM 160 OP1 DG A 6 -5.095 -5.807 -7.592 1.00 0.00 O ATOM 161 OP2 DG A 6 -6.515 -5.221 -5.536 1.00 0.00 O ATOM 162 O5' DG A 6 -4.022 -5.503 -5.345 1.00 0.00 O ATOM 163 C5' DG A 6 -2.690 -5.421 -5.825 1.00 0.00 C ATOM 164 C4' DG A 6 -1.657 -5.522 -4.700 1.00 0.00 C ATOM 165 O4' DG A 6 -1.924 -4.617 -3.644 1.00 0.00 O ATOM 166 C3' DG A 6 -1.529 -6.909 -4.067 1.00 0.00 C ATOM 167 O3' DG A 6 -0.641 -7.682 -4.864 1.00 0.00 O ATOM 168 C2' DG A 6 -1.014 -6.571 -2.660 1.00 0.00 C ATOM 169 C1' DG A 6 -1.169 -5.058 -2.540 1.00 0.00 C ATOM 170 N9 DG A 6 -1.727 -4.572 -1.254 1.00 0.00 N ATOM 171 C8 DG A 6 -2.709 -5.059 -0.413 1.00 0.00 C ATOM 172 N7 DG A 6 -2.906 -4.334 0.655 1.00 0.00 N ATOM 173 C5 DG A 6 -1.883 -3.389 0.617 1.00 0.00 C ATOM 174 C6 DG A 6 -1.504 -2.357 1.543 1.00 0.00 C ATOM 175 O6 DG A 6 -2.082 -1.947 2.551 1.00 0.00 O ATOM 176 N1 DG A 6 -0.302 -1.760 1.221 1.00 0.00 N ATOM 177 C2 DG A 6 0.458 -2.106 0.149 1.00 0.00 C ATOM 178 N2 DG A 6 1.611 -1.500 0.005 1.00 0.00 N ATOM 179 N3 DG A 6 0.089 -2.990 -0.778 1.00 0.00 N ATOM 180 C4 DG A 6 -1.100 -3.602 -0.493 1.00 0.00 C ATOM 0 H5' DG A 6 -2.555 -4.478 -6.355 1.00 0.00 H new ATOM 0 H5'' DG A 6 -2.517 -6.220 -6.546 1.00 0.00 H new ATOM 0 H4' DG A 6 -0.723 -5.281 -5.208 1.00 0.00 H new ATOM 0 H3' DG A 6 -2.435 -7.512 -4.007 1.00 0.00 H new ATOM 0 H2' DG A 6 -1.590 -7.089 -1.893 1.00 0.00 H new ATOM 0 H2'' DG A 6 0.026 -6.873 -2.537 1.00 0.00 H new ATOM 0 H1' DG A 6 -0.169 -4.625 -2.545 1.00 0.00 H new ATOM 0 H8 DG A 6 -3.265 -5.961 -0.621 1.00 0.00 H new ATOM 0 H1 DG A 6 0.037 -1.012 1.826 1.00 0.00 H new ATOM 0 H21 DG A 6 2.213 -1.730 -0.786 1.00 0.00 H new ATOM 0 H22 DG A 6 1.907 -0.798 0.684 1.00 0.00 H new ATOM 192 P DC A 7 0.091 -9.034 -4.357 1.00 0.00 P ATOM 193 OP1 DC A 7 0.468 -9.843 -5.534 1.00 0.00 O ATOM 194 OP2 DC A 7 -0.696 -9.629 -3.255 1.00 0.00 O ATOM 195 O5' DC A 7 1.441 -8.416 -3.733 1.00 0.00 O ATOM 196 C5' DC A 7 2.301 -7.606 -4.521 1.00 0.00 C ATOM 197 C4' DC A 7 3.347 -6.911 -3.644 1.00 0.00 C ATOM 198 O4' DC A 7 2.718 -6.016 -2.742 1.00 0.00 O ATOM 199 C3' DC A 7 4.180 -7.902 -2.828 1.00 0.00 C ATOM 200 O3' DC A 7 5.481 -8.062 -3.369 1.00 0.00 O ATOM 201 C2' DC A 7 4.255 -7.298 -1.433 1.00 0.00 C ATOM 202 C1' DC A 7 3.441 -5.989 -1.527 1.00 0.00 C ATOM 203 N1 DC A 7 2.461 -5.905 -0.397 1.00 0.00 N ATOM 204 C2 DC A 7 2.553 -4.878 0.545 1.00 0.00 C ATOM 205 O2 DC A 7 3.464 -4.051 0.505 1.00 0.00 O ATOM 206 N3 DC A 7 1.644 -4.806 1.554 1.00 0.00 N ATOM 207 C4 DC A 7 0.688 -5.718 1.630 1.00 0.00 C ATOM 208 N4 DC A 7 -0.183 -5.567 2.596 1.00 0.00 N ATOM 209 C5 DC A 7 0.606 -6.830 0.737 1.00 0.00 C ATOM 210 C6 DC A 7 1.510 -6.898 -0.270 1.00 0.00 C ATOM 0 H5' DC A 7 1.715 -6.859 -5.057 1.00 0.00 H new ATOM 0 H5'' DC A 7 2.799 -8.219 -5.272 1.00 0.00 H new ATOM 0 H4' DC A 7 4.010 -6.376 -4.324 1.00 0.00 H new ATOM 0 H3' DC A 7 3.730 -8.895 -2.830 1.00 0.00 H new ATOM 0 H2' DC A 7 3.835 -7.972 -0.687 1.00 0.00 H new ATOM 0 H2'' DC A 7 5.287 -7.102 -1.141 1.00 0.00 H new ATOM 0 HO3' DC A 7 5.986 -8.700 -2.823 1.00 0.00 H new ATOM 0 H1' DC A 7 4.115 -5.133 -1.481 1.00 0.00 H new ATOM 0 H41 DC A 7 -0.943 -6.238 2.706 1.00 0.00 H new ATOM 0 H42 DC A 7 -0.101 -4.779 3.238 1.00 0.00 H new ATOM 0 H5 DC A 7 -0.151 -7.591 0.860 1.00 0.00 H new ATOM 0 H6 DC A 7 1.487 -7.722 -0.968 1.00 0.00 H new TER 223 DC A 7