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 3.977 6.435 -10.181 1.00 0.00 O ATOM 2 C5' DG A 1 4.010 6.911 -8.850 1.00 0.00 C ATOM 3 C4' DG A 1 2.585 7.083 -8.302 1.00 0.00 C ATOM 4 O4' DG A 1 1.987 5.808 -8.101 1.00 0.00 O ATOM 5 C3' DG A 1 2.587 7.780 -6.940 1.00 0.00 C ATOM 6 O3' DG A 1 1.369 8.493 -6.798 1.00 0.00 O ATOM 7 C2' DG A 1 2.733 6.598 -5.986 1.00 0.00 C ATOM 8 C1' DG A 1 1.948 5.505 -6.713 1.00 0.00 C ATOM 9 N9 DG A 1 2.491 4.144 -6.495 1.00 0.00 N ATOM 10 C8 DG A 1 3.793 3.712 -6.575 1.00 0.00 C ATOM 11 N7 DG A 1 3.952 2.432 -6.393 1.00 0.00 N ATOM 12 C5 DG A 1 2.659 1.968 -6.162 1.00 0.00 C ATOM 13 C6 DG A 1 2.186 0.641 -5.892 1.00 0.00 C ATOM 14 O6 DG A 1 2.838 -0.399 -5.816 1.00 0.00 O ATOM 15 N1 DG A 1 0.808 0.594 -5.697 1.00 0.00 N ATOM 16 C2 DG A 1 -0.019 1.696 -5.747 1.00 0.00 C ATOM 17 N2 DG A 1 -1.311 1.487 -5.509 1.00 0.00 N ATOM 18 N3 DG A 1 0.411 2.941 -6.013 1.00 0.00 N ATOM 19 C4 DG A 1 1.760 3.013 -6.209 1.00 0.00 C ATOM 0 H5' DG A 1 4.538 7.864 -8.812 1.00 0.00 H new ATOM 0 H5'' DG A 1 4.565 6.214 -8.222 1.00 0.00 H new ATOM 0 H4' DG A 1 2.036 7.680 -9.031 1.00 0.00 H new ATOM 0 H3' DG A 1 3.367 8.522 -6.772 1.00 0.00 H new ATOM 0 H2' DG A 1 3.776 6.320 -5.837 1.00 0.00 H new ATOM 0 H2'' DG A 1 2.317 6.814 -5.002 1.00 0.00 H new ATOM 0 HO5' DG A 1 4.893 6.333 -10.515 1.00 0.00 H new ATOM 0 H1' DG A 1 0.933 5.495 -6.317 1.00 0.00 H new ATOM 0 H8 DG A 1 4.618 4.380 -6.773 1.00 0.00 H new ATOM 0 H1 DG A 1 0.383 -0.313 -5.505 1.00 0.00 H new ATOM 0 H21 DG A 1 -1.967 2.268 -5.533 1.00 0.00 H new ATOM 0 H22 DG A 1 -1.646 0.546 -5.302 1.00 0.00 H new ATOM 32 P DC A 2 1.021 9.383 -5.495 1.00 0.00 P ATOM 33 OP1 DC A 2 0.141 10.492 -5.925 1.00 0.00 O ATOM 34 OP2 DC A 2 2.284 9.684 -4.779 1.00 0.00 O ATOM 35 O5' DC A 2 0.160 8.349 -4.604 1.00 0.00 O ATOM 36 C5' DC A 2 -1.142 7.954 -5.005 1.00 0.00 C ATOM 37 C4' DC A 2 -1.763 6.931 -4.047 1.00 0.00 C ATOM 38 O4' DC A 2 -1.039 5.711 -4.089 1.00 0.00 O ATOM 39 C3' DC A 2 -1.813 7.401 -2.586 1.00 0.00 C ATOM 40 O3' DC A 2 -3.137 7.207 -2.108 1.00 0.00 O ATOM 41 C2' DC A 2 -0.787 6.484 -1.917 1.00 0.00 C ATOM 42 C1' DC A 2 -0.943 5.222 -2.766 1.00 0.00 C ATOM 43 N1 DC A 2 0.174 4.239 -2.670 1.00 0.00 N ATOM 44 C2 DC A 2 -0.125 2.879 -2.478 1.00 0.00 C ATOM 45 O2 DC A 2 -1.274 2.488 -2.279 1.00 0.00 O ATOM 46 N3 DC A 2 0.887 1.967 -2.544 1.00 0.00 N ATOM 47 C4 DC A 2 2.143 2.352 -2.785 1.00 0.00 C ATOM 48 N4 DC A 2 3.082 1.417 -2.878 1.00 0.00 N ATOM 49 C5 DC A 2 2.485 3.734 -2.966 1.00 0.00 C ATOM 50 C6 DC A 2 1.474 4.634 -2.898 1.00 0.00 C ATOM 0 H5' DC A 2 -1.097 7.528 -6.007 1.00 0.00 H new ATOM 0 H5'' DC A 2 -1.785 8.833 -5.060 1.00 0.00 H new ATOM 0 H4' DC A 2 -2.788 6.799 -4.392 1.00 0.00 H new ATOM 0 H3' DC A 2 -1.583 8.451 -2.407 1.00 0.00 H new ATOM 0 H2' DC A 2 0.223 6.891 -1.961 1.00 0.00 H new ATOM 0 H2'' DC A 2 -1.013 6.307 -0.866 1.00 0.00 H new ATOM 0 H1' DC A 2 -1.807 4.657 -2.417 1.00 0.00 H new ATOM 0 H41 DC A 2 4.050 1.682 -3.061 1.00 0.00 H new ATOM 0 H42 DC A 2 2.835 0.434 -2.766 1.00 0.00 H new ATOM 0 H5 DC A 2 3.504 4.043 -3.148 1.00 0.00 H new ATOM 0 H6 DC A 2 1.692 5.684 -3.025 1.00 0.00 H new ATOM 62 P DG A 3 -3.672 7.824 -0.711 1.00 0.00 P ATOM 63 OP1 DG A 3 -5.150 7.783 -0.733 1.00 0.00 O ATOM 64 OP2 DG A 3 -2.982 9.113 -0.472 1.00 0.00 O ATOM 65 O5' DG A 3 -3.142 6.763 0.378 1.00 0.00 O ATOM 66 C5' DG A 3 -3.734 5.484 0.531 1.00 0.00 C ATOM 67 C4' DG A 3 -2.908 4.602 1.477 1.00 0.00 C ATOM 68 O4' DG A 3 -1.686 4.238 0.843 1.00 0.00 O ATOM 69 C3' DG A 3 -2.555 5.312 2.799 1.00 0.00 C ATOM 70 O3' DG A 3 -2.672 4.450 3.913 1.00 0.00 O ATOM 71 C2' DG A 3 -1.080 5.634 2.596 1.00 0.00 C ATOM 72 C1' DG A 3 -0.652 4.412 1.790 1.00 0.00 C ATOM 73 N9 DG A 3 0.685 4.533 1.161 1.00 0.00 N ATOM 74 C8 DG A 3 1.433 5.661 0.915 1.00 0.00 C ATOM 75 N7 DG A 3 2.642 5.425 0.489 1.00 0.00 N ATOM 76 C5 DG A 3 2.715 4.035 0.452 1.00 0.00 C ATOM 77 C6 DG A 3 3.806 3.175 0.095 1.00 0.00 C ATOM 78 O6 DG A 3 4.937 3.484 -0.278 1.00 0.00 O ATOM 79 N1 DG A 3 3.480 1.826 0.198 1.00 0.00 N ATOM 80 C2 DG A 3 2.245 1.358 0.590 1.00 0.00 C ATOM 81 N2 DG A 3 2.098 0.038 0.619 1.00 0.00 N ATOM 82 N3 DG A 3 1.223 2.152 0.946 1.00 0.00 N ATOM 83 C4 DG A 3 1.517 3.481 0.851 1.00 0.00 C ATOM 0 H5' DG A 3 -3.818 5.000 -0.442 1.00 0.00 H new ATOM 0 H5'' DG A 3 -4.746 5.593 0.921 1.00 0.00 H new ATOM 0 H4' DG A 3 -3.522 3.730 1.705 1.00 0.00 H new ATOM 0 H3' DG A 3 -3.206 6.163 3.000 1.00 0.00 H new ATOM 0 H2' DG A 3 -0.928 6.566 2.052 1.00 0.00 H new ATOM 0 H2'' DG A 3 -0.539 5.722 3.538 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.526 3.544 2.437 1.00 0.00 H new ATOM 0 H8 DG A 3 1.050 6.660 1.063 1.00 0.00 H new ATOM 0 H1 DG A 3 4.200 1.141 -0.031 1.00 0.00 H new ATOM 0 H21 DG A 3 1.207 -0.370 0.901 1.00 0.00 H new ATOM 0 H22 DG A 3 2.877 -0.568 0.359 1.00 0.00 H new ATOM 95 P DA A 4 -4.070 4.217 4.684 1.00 0.00 P ATOM 96 OP1 DA A 4 -5.185 4.268 3.710 1.00 0.00 O ATOM 97 OP2 DA A 4 -4.087 5.098 5.872 1.00 0.00 O ATOM 98 O5' DA A 4 -3.881 2.696 5.178 1.00 0.00 O ATOM 99 C5' DA A 4 -4.084 1.592 4.309 1.00 0.00 C ATOM 100 C4' DA A 4 -3.025 0.506 4.533 1.00 0.00 C ATOM 101 O4' DA A 4 -1.790 0.961 4.003 1.00 0.00 O ATOM 102 C3' DA A 4 -2.805 0.146 6.012 1.00 0.00 C ATOM 103 O3' DA A 4 -2.839 -1.267 6.143 1.00 0.00 O ATOM 104 C2' DA A 4 -1.437 0.772 6.296 1.00 0.00 C ATOM 105 C1' DA A 4 -0.760 0.694 4.931 1.00 0.00 C ATOM 106 N9 DA A 4 0.319 1.695 4.753 1.00 0.00 N ATOM 107 C8 DA A 4 0.261 3.056 4.936 1.00 0.00 C ATOM 108 N7 DA A 4 1.357 3.691 4.624 1.00 0.00 N ATOM 109 C5 DA A 4 2.215 2.674 4.214 1.00 0.00 C ATOM 110 C6 DA A 4 3.547 2.660 3.736 1.00 0.00 C ATOM 111 N6 DA A 4 4.272 3.765 3.550 1.00 0.00 N ATOM 112 N1 DA A 4 4.126 1.481 3.434 1.00 0.00 N ATOM 113 C2 DA A 4 3.409 0.369 3.585 1.00 0.00 C ATOM 114 N3 DA A 4 2.153 0.245 4.002 1.00 0.00 N ATOM 115 C4 DA A 4 1.597 1.450 4.306 1.00 0.00 C ATOM 0 H5' DA A 4 -4.048 1.930 3.273 1.00 0.00 H new ATOM 0 H5'' DA A 4 -5.077 1.174 4.474 1.00 0.00 H new ATOM 0 H4' DA A 4 -3.390 -0.392 4.034 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.553 0.509 6.716 1.00 0.00 H new ATOM 0 H2' DA A 4 -1.524 1.799 6.649 1.00 0.00 H new ATOM 0 H2'' DA A 4 -0.886 0.219 7.057 1.00 0.00 H new ATOM 0 H1' DA A 4 -0.286 -0.280 4.806 1.00 0.00 H new ATOM 0 H8 DA A 4 -0.620 3.559 5.308 1.00 0.00 H new ATOM 0 H61 DA A 4 5.229 3.695 3.203 1.00 0.00 H new ATOM 0 H62 DA A 4 3.870 4.680 3.755 1.00 0.00 H new ATOM 0 H2 DA A 4 3.914 -0.553 3.336 1.00 0.00 H new ATOM 127 P DA A 5 -2.607 -2.034 7.549 1.00 0.00 P ATOM 128 OP1 DA A 5 -3.383 -3.293 7.525 1.00 0.00 O ATOM 129 OP2 DA A 5 -2.798 -1.076 8.662 1.00 0.00 O ATOM 130 O5' DA A 5 -1.039 -2.389 7.453 1.00 0.00 O ATOM 131 C5' DA A 5 -0.553 -3.273 6.456 1.00 0.00 C ATOM 132 C4' DA A 5 0.974 -3.348 6.480 1.00 0.00 C ATOM 133 O4' DA A 5 1.536 -2.083 6.164 1.00 0.00 O ATOM 134 C3' DA A 5 1.552 -3.790 7.836 1.00 0.00 C ATOM 135 O3' DA A 5 2.516 -4.824 7.683 1.00 0.00 O ATOM 136 C2' DA A 5 2.254 -2.523 8.315 1.00 0.00 C ATOM 137 C1' DA A 5 2.673 -1.920 6.981 1.00 0.00 C ATOM 138 N9 DA A 5 3.071 -0.499 7.087 1.00 0.00 N ATOM 139 C8 DA A 5 2.336 0.569 7.541 1.00 0.00 C ATOM 140 N7 DA A 5 2.971 1.709 7.506 1.00 0.00 N ATOM 141 C5 DA A 5 4.218 1.373 6.983 1.00 0.00 C ATOM 142 C6 DA A 5 5.376 2.124 6.662 1.00 0.00 C ATOM 143 N6 DA A 5 5.461 3.446 6.824 1.00 0.00 N ATOM 144 N1 DA A 5 6.454 1.491 6.164 1.00 0.00 N ATOM 145 C2 DA A 5 6.385 0.172 5.978 1.00 0.00 C ATOM 146 N3 DA A 5 5.368 -0.648 6.231 1.00 0.00 N ATOM 147 C4 DA A 5 4.293 0.024 6.735 1.00 0.00 C ATOM 0 H5' DA A 5 -0.888 -2.938 5.474 1.00 0.00 H new ATOM 0 H5'' DA A 5 -0.971 -4.267 6.613 1.00 0.00 H new ATOM 0 H4' DA A 5 1.236 -4.102 5.738 1.00 0.00 H new ATOM 0 H3' DA A 5 0.790 -4.180 8.510 1.00 0.00 H new ATOM 0 H2' DA A 5 1.589 -1.867 8.876 1.00 0.00 H new ATOM 0 H2'' DA A 5 3.107 -2.739 8.959 1.00 0.00 H new ATOM 0 H1' DA A 5 3.560 -2.410 6.579 1.00 0.00 H new ATOM 0 H8 DA A 5 1.321 0.474 7.896 1.00 0.00 H new ATOM 0 H61 DA A 5 6.321 3.936 6.576 1.00 0.00 H new ATOM 0 H62 DA A 5 4.666 3.966 7.196 1.00 0.00 H new ATOM 0 H2 DA A 5 7.271 -0.291 5.568 1.00 0.00 H new ATOM 159 P DA A 6 2.096 -6.386 7.604 1.00 0.00 P ATOM 160 OP1 DA A 6 0.634 -6.490 7.409 1.00 0.00 O ATOM 161 OP2 DA A 6 2.718 -7.058 8.765 1.00 0.00 O ATOM 162 O5' DA A 6 2.846 -6.939 6.274 1.00 0.00 O ATOM 163 C5' DA A 6 2.554 -6.523 4.946 1.00 0.00 C ATOM 164 C4' DA A 6 1.169 -6.977 4.436 1.00 0.00 C ATOM 165 O4' DA A 6 0.294 -5.853 4.374 1.00 0.00 O ATOM 166 C3' DA A 6 1.233 -7.568 3.020 1.00 0.00 C ATOM 167 O3' DA A 6 0.242 -8.577 2.889 1.00 0.00 O ATOM 168 C2' DA A 6 0.964 -6.330 2.172 1.00 0.00 C ATOM 169 C1' DA A 6 -0.064 -5.594 3.026 1.00 0.00 C ATOM 170 N9 DA A 6 -0.088 -4.139 2.733 1.00 0.00 N ATOM 171 C8 DA A 6 0.947 -3.238 2.808 1.00 0.00 C ATOM 172 N7 DA A 6 0.659 -2.049 2.363 1.00 0.00 N ATOM 173 C5 DA A 6 -0.675 -2.149 1.979 1.00 0.00 C ATOM 174 C6 DA A 6 -1.598 -1.238 1.407 1.00 0.00 C ATOM 175 N6 DA A 6 -1.306 0.030 1.100 1.00 0.00 N ATOM 176 N1 DA A 6 -2.848 -1.660 1.141 1.00 0.00 N ATOM 177 C2 DA A 6 -3.169 -2.920 1.426 1.00 0.00 C ATOM 178 N3 DA A 6 -2.406 -3.871 1.960 1.00 0.00 N ATOM 179 C4 DA A 6 -1.146 -3.421 2.216 1.00 0.00 C ATOM 0 H5' DA A 6 3.322 -6.912 4.277 1.00 0.00 H new ATOM 0 H5'' DA A 6 2.610 -5.436 4.896 1.00 0.00 H new ATOM 0 H4' DA A 6 0.814 -7.739 5.130 1.00 0.00 H new ATOM 0 H3' DA A 6 2.164 -8.062 2.742 1.00 0.00 H new ATOM 0 H2' DA A 6 1.865 -5.738 2.013 1.00 0.00 H new ATOM 0 H2'' DA A 6 0.572 -6.585 1.187 1.00 0.00 H new ATOM 0 H1' DA A 6 -1.074 -5.944 2.812 1.00 0.00 H new ATOM 0 H8 DA A 6 1.919 -3.495 3.203 1.00 0.00 H new ATOM 0 H61 DA A 6 -2.019 0.633 0.690 1.00 0.00 H new ATOM 0 H62 DA A 6 -0.370 0.395 1.276 1.00 0.00 H new ATOM 0 H2 DA A 6 -4.183 -3.209 1.193 1.00 0.00 H new ATOM 191 P DG A 7 0.097 -9.504 1.568 1.00 0.00 P ATOM 192 OP1 DG A 7 -0.639 -10.733 1.944 1.00 0.00 O ATOM 193 OP2 DG A 7 1.422 -9.617 0.918 1.00 0.00 O ATOM 194 O5' DG A 7 -0.853 -8.620 0.613 1.00 0.00 O ATOM 195 C5' DG A 7 -2.192 -8.325 0.973 1.00 0.00 C ATOM 196 C4' DG A 7 -2.843 -7.388 -0.049 1.00 0.00 C ATOM 197 O4' DG A 7 -2.151 -6.147 -0.056 1.00 0.00 O ATOM 198 C3' DG A 7 -2.831 -7.953 -1.478 1.00 0.00 C ATOM 199 O3' DG A 7 -4.125 -7.805 -2.046 1.00 0.00 O ATOM 200 C2' DG A 7 -1.760 -7.090 -2.144 1.00 0.00 C ATOM 201 C1' DG A 7 -1.896 -5.767 -1.391 1.00 0.00 C ATOM 202 N9 DG A 7 -0.677 -4.922 -1.454 1.00 0.00 N ATOM 203 C8 DG A 7 0.634 -5.304 -1.309 1.00 0.00 C ATOM 204 N7 DG A 7 1.500 -4.340 -1.449 1.00 0.00 N ATOM 205 C5 DG A 7 0.710 -3.221 -1.703 1.00 0.00 C ATOM 206 C6 DG A 7 1.094 -1.867 -1.974 1.00 0.00 C ATOM 207 O6 DG A 7 2.229 -1.400 -2.058 1.00 0.00 O ATOM 208 N1 DG A 7 0.002 -1.028 -2.171 1.00 0.00 N ATOM 209 C2 DG A 7 -1.309 -1.455 -2.157 1.00 0.00 C ATOM 210 N2 DG A 7 -2.238 -0.524 -2.363 1.00 0.00 N ATOM 211 N3 DG A 7 -1.679 -2.730 -1.947 1.00 0.00 N ATOM 212 C4 DG A 7 -0.625 -3.567 -1.710 1.00 0.00 C ATOM 0 H5' DG A 7 -2.213 -7.863 1.960 1.00 0.00 H new ATOM 0 H5'' DG A 7 -2.766 -9.249 1.041 1.00 0.00 H new ATOM 0 H4' DG A 7 -3.883 -7.268 0.254 1.00 0.00 H new ATOM 0 H3' DG A 7 -2.608 -9.016 -1.575 1.00 0.00 H new ATOM 0 H2' DG A 7 -0.764 -7.520 -2.034 1.00 0.00 H new ATOM 0 H2'' DG A 7 -1.940 -6.971 -3.212 1.00 0.00 H new ATOM 0 H1' DG A 7 -2.683 -5.157 -1.834 1.00 0.00 H new ATOM 0 H8 DG A 7 0.924 -6.322 -1.096 1.00 0.00 H new ATOM 0 H1 DG A 7 0.182 -0.038 -2.336 1.00 0.00 H new ATOM 0 H21 DG A 7 -3.225 -0.780 -2.364 1.00 0.00 H new ATOM 0 H22 DG A 7 -1.962 0.445 -2.520 1.00 0.00 H new ATOM 224 P DC A 8 -4.504 -8.299 -3.542 1.00 0.00 P ATOM 225 OP1 DC A 8 -5.893 -8.810 -3.529 1.00 0.00 O ATOM 226 OP2 DC A 8 -3.415 -9.151 -4.072 1.00 0.00 O ATOM 227 O5' DC A 8 -4.487 -6.911 -4.359 1.00 0.00 O ATOM 228 C5' DC A 8 -5.464 -5.912 -4.116 1.00 0.00 C ATOM 229 C4' DC A 8 -5.222 -4.675 -4.987 1.00 0.00 C ATOM 230 O4' DC A 8 -3.986 -4.085 -4.616 1.00 0.00 O ATOM 231 C3' DC A 8 -5.158 -4.998 -6.491 1.00 0.00 C ATOM 232 O3' DC A 8 -5.913 -4.066 -7.243 1.00 0.00 O ATOM 233 C2' DC A 8 -3.674 -4.847 -6.801 1.00 0.00 C ATOM 234 C1' DC A 8 -3.282 -3.762 -5.796 1.00 0.00 C ATOM 235 N1 DC A 8 -1.819 -3.682 -5.528 1.00 0.00 N ATOM 236 C2 DC A 8 -1.156 -2.465 -5.727 1.00 0.00 C ATOM 237 O2 DC A 8 -1.750 -1.462 -6.120 1.00 0.00 O ATOM 238 N3 DC A 8 0.184 -2.400 -5.488 1.00 0.00 N ATOM 239 C4 DC A 8 0.860 -3.469 -5.062 1.00 0.00 C ATOM 240 N4 DC A 8 2.162 -3.331 -4.827 1.00 0.00 N ATOM 241 C5 DC A 8 0.210 -4.731 -4.846 1.00 0.00 C ATOM 242 C6 DC A 8 -1.123 -4.786 -5.090 1.00 0.00 C ATOM 0 H5' DC A 8 -5.444 -5.628 -3.064 1.00 0.00 H new ATOM 0 H5'' DC A 8 -6.457 -6.314 -4.319 1.00 0.00 H new ATOM 0 H4' DC A 8 -6.065 -4.003 -4.823 1.00 0.00 H new ATOM 0 H3' DC A 8 -5.563 -5.980 -6.737 1.00 0.00 H new ATOM 0 H2' DC A 8 -3.122 -5.774 -6.645 1.00 0.00 H new ATOM 0 H2'' DC A 8 -3.496 -4.540 -7.832 1.00 0.00 H new ATOM 0 HO3' DC A 8 -5.856 -4.291 -8.195 1.00 0.00 H new ATOM 0 H1' DC A 8 -3.534 -2.780 -6.195 1.00 0.00 H new ATOM 0 H41 DC A 8 2.709 -4.128 -4.501 1.00 0.00 H new ATOM 0 H42 DC A 8 2.614 -2.428 -4.973 1.00 0.00 H new ATOM 0 H5 DC A 8 0.758 -5.597 -4.505 1.00 0.00 H new ATOM 0 H6 DC A 8 -1.650 -5.716 -4.937 1.00 0.00 H new TER 255 DC A 8