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 4.516 7.942 -9.339 1.00 0.00 O ATOM 2 C5' DG A 1 3.918 6.741 -8.893 1.00 0.00 C ATOM 3 C4' DG A 1 2.526 7.008 -8.298 1.00 0.00 C ATOM 4 O4' DG A 1 1.890 5.764 -8.047 1.00 0.00 O ATOM 5 C3' DG A 1 2.570 7.748 -6.958 1.00 0.00 C ATOM 6 O3' DG A 1 1.359 8.471 -6.809 1.00 0.00 O ATOM 7 C2' DG A 1 2.730 6.589 -5.977 1.00 0.00 C ATOM 8 C1' DG A 1 1.924 5.480 -6.656 1.00 0.00 C ATOM 9 N9 DG A 1 2.487 4.122 -6.452 1.00 0.00 N ATOM 10 C8 DG A 1 3.796 3.709 -6.530 1.00 0.00 C ATOM 11 N7 DG A 1 3.968 2.429 -6.366 1.00 0.00 N ATOM 12 C5 DG A 1 2.680 1.946 -6.145 1.00 0.00 C ATOM 13 C6 DG A 1 2.222 0.611 -5.892 1.00 0.00 C ATOM 14 O6 DG A 1 2.884 -0.423 -5.824 1.00 0.00 O ATOM 15 N1 DG A 1 0.845 0.545 -5.701 1.00 0.00 N ATOM 16 C2 DG A 1 0.004 1.637 -5.743 1.00 0.00 C ATOM 17 N2 DG A 1 -1.287 1.411 -5.513 1.00 0.00 N ATOM 18 N3 DG A 1 0.420 2.889 -5.994 1.00 0.00 N ATOM 19 C4 DG A 1 1.768 2.979 -6.185 1.00 0.00 C ATOM 0 H5' DG A 1 4.554 6.270 -8.143 1.00 0.00 H new ATOM 0 H5'' DG A 1 3.834 6.041 -9.725 1.00 0.00 H new ATOM 0 H4' DG A 1 1.996 7.626 -9.023 1.00 0.00 H new ATOM 0 H3' DG A 1 3.358 8.490 -6.829 1.00 0.00 H new ATOM 0 H2' DG A 1 3.775 6.310 -5.843 1.00 0.00 H new ATOM 0 H2'' DG A 1 2.336 6.833 -4.990 1.00 0.00 H new ATOM 0 HO5' DG A 1 5.401 7.748 -9.712 1.00 0.00 H new ATOM 0 H1' DG A 1 0.931 5.469 -6.208 1.00 0.00 H new ATOM 0 H8 DG A 1 4.614 4.390 -6.712 1.00 0.00 H new ATOM 0 H1 DG A 1 0.432 -0.369 -5.518 1.00 0.00 H new ATOM 0 H21 DG A 1 -1.952 2.185 -5.532 1.00 0.00 H new ATOM 0 H22 DG A 1 -1.612 0.464 -5.317 1.00 0.00 H new ATOM 32 P DC A 2 1.025 9.372 -5.508 1.00 0.00 P ATOM 33 OP1 DC A 2 0.154 10.487 -5.941 1.00 0.00 O ATOM 34 OP2 DC A 2 2.291 9.663 -4.797 1.00 0.00 O ATOM 35 O5' DC A 2 0.154 8.350 -4.611 1.00 0.00 O ATOM 36 C5' DC A 2 -1.152 7.968 -5.005 1.00 0.00 C ATOM 37 C4' DC A 2 -1.780 6.951 -4.045 1.00 0.00 C ATOM 38 O4' DC A 2 -1.062 5.727 -4.087 1.00 0.00 O ATOM 39 C3' DC A 2 -1.828 7.423 -2.584 1.00 0.00 C ATOM 40 O3' DC A 2 -3.150 7.221 -2.101 1.00 0.00 O ATOM 41 C2' DC A 2 -0.795 6.508 -1.920 1.00 0.00 C ATOM 42 C1' DC A 2 -0.960 5.243 -2.762 1.00 0.00 C ATOM 43 N1 DC A 2 0.155 4.259 -2.669 1.00 0.00 N ATOM 44 C2 DC A 2 -0.146 2.900 -2.483 1.00 0.00 C ATOM 45 O2 DC A 2 -1.298 2.508 -2.291 1.00 0.00 O ATOM 46 N3 DC A 2 0.864 1.986 -2.549 1.00 0.00 N ATOM 47 C4 DC A 2 2.121 2.371 -2.782 1.00 0.00 C ATOM 48 N4 DC A 2 3.060 1.436 -2.875 1.00 0.00 N ATOM 49 C5 DC A 2 2.466 3.754 -2.956 1.00 0.00 C ATOM 50 C6 DC A 2 1.456 4.654 -2.889 1.00 0.00 C ATOM 0 H5' DC A 2 -1.116 7.542 -6.008 1.00 0.00 H new ATOM 0 H5'' DC A 2 -1.786 8.853 -5.057 1.00 0.00 H new ATOM 0 H4' DC A 2 -2.807 6.825 -4.388 1.00 0.00 H new ATOM 0 H3' DC A 2 -1.603 8.474 -2.405 1.00 0.00 H new ATOM 0 H2' DC A 2 0.215 6.914 -1.976 1.00 0.00 H new ATOM 0 H2'' DC A 2 -1.011 6.335 -0.866 1.00 0.00 H new ATOM 0 H1' DC A 2 -1.824 4.682 -2.406 1.00 0.00 H new ATOM 0 H41 DC A 2 4.029 1.702 -3.053 1.00 0.00 H new ATOM 0 H42 DC A 2 2.812 0.452 -2.769 1.00 0.00 H new ATOM 0 H5 DC A 2 3.486 4.063 -3.132 1.00 0.00 H new ATOM 0 H6 DC A 2 1.676 5.704 -3.011 1.00 0.00 H new ATOM 62 P DG A 3 -3.680 7.838 -0.702 1.00 0.00 P ATOM 63 OP1 DG A 3 -5.159 7.788 -0.715 1.00 0.00 O ATOM 64 OP2 DG A 3 -2.996 9.128 -0.465 1.00 0.00 O ATOM 65 O5' DG A 3 -3.141 6.777 0.384 1.00 0.00 O ATOM 66 C5' DG A 3 -3.727 5.494 0.535 1.00 0.00 C ATOM 67 C4' DG A 3 -2.893 4.613 1.476 1.00 0.00 C ATOM 68 O4' DG A 3 -1.670 4.258 0.838 1.00 0.00 O ATOM 69 C3' DG A 3 -2.540 5.323 2.799 1.00 0.00 C ATOM 70 O3' DG A 3 -2.657 4.460 3.915 1.00 0.00 O ATOM 71 C2' DG A 3 -1.067 5.644 2.597 1.00 0.00 C ATOM 72 C1' DG A 3 -0.638 4.423 1.787 1.00 0.00 C ATOM 73 N9 DG A 3 0.699 4.547 1.159 1.00 0.00 N ATOM 74 C8 DG A 3 1.443 5.677 0.915 1.00 0.00 C ATOM 75 N7 DG A 3 2.652 5.444 0.490 1.00 0.00 N ATOM 76 C5 DG A 3 2.730 4.055 0.452 1.00 0.00 C ATOM 77 C6 DG A 3 3.821 3.197 0.090 1.00 0.00 C ATOM 78 O6 DG A 3 4.951 3.509 -0.283 1.00 0.00 O ATOM 79 N1 DG A 3 3.498 1.848 0.189 1.00 0.00 N ATOM 80 C2 DG A 3 2.262 1.377 0.578 1.00 0.00 C ATOM 81 N2 DG A 3 2.118 0.055 0.604 1.00 0.00 N ATOM 82 N3 DG A 3 1.239 2.167 0.936 1.00 0.00 N ATOM 83 C4 DG A 3 1.532 3.499 0.846 1.00 0.00 C ATOM 0 H5' DG A 3 -3.812 5.012 -0.439 1.00 0.00 H new ATOM 0 H5'' DG A 3 -4.738 5.597 0.929 1.00 0.00 H new ATOM 0 H4' DG A 3 -3.501 3.737 1.703 1.00 0.00 H new ATOM 0 H3' DG A 3 -3.191 6.174 2.999 1.00 0.00 H new ATOM 0 H2' DG A 3 -0.914 6.578 2.056 1.00 0.00 H new ATOM 0 H2'' DG A 3 -0.526 5.730 3.539 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.513 3.552 2.430 1.00 0.00 H new ATOM 0 H8 DG A 3 1.057 6.675 1.063 1.00 0.00 H new ATOM 0 H1 DG A 3 4.220 1.165 -0.040 1.00 0.00 H new ATOM 0 H21 DG A 3 1.227 -0.356 0.883 1.00 0.00 H new ATOM 0 H22 DG A 3 2.899 -0.548 0.345 1.00 0.00 H new ATOM 95 P DA A 4 -4.055 4.227 4.686 1.00 0.00 P ATOM 96 OP1 DA A 4 -5.171 4.277 3.716 1.00 0.00 O ATOM 97 OP2 DA A 4 -4.069 5.105 5.877 1.00 0.00 O ATOM 98 O5' DA A 4 -3.860 2.706 5.179 1.00 0.00 O ATOM 99 C5' DA A 4 -4.076 1.603 4.313 1.00 0.00 C ATOM 100 C4' DA A 4 -3.034 0.501 4.544 1.00 0.00 C ATOM 101 O4' DA A 4 -1.793 0.938 4.011 1.00 0.00 O ATOM 102 C3' DA A 4 -2.818 0.146 6.026 1.00 0.00 C ATOM 103 O3' DA A 4 -2.851 -1.268 6.156 1.00 0.00 O ATOM 104 C2' DA A 4 -1.453 0.775 6.312 1.00 0.00 C ATOM 105 C1' DA A 4 -0.769 0.687 4.949 1.00 0.00 C ATOM 106 N9 DA A 4 0.300 1.696 4.767 1.00 0.00 N ATOM 107 C8 DA A 4 0.236 3.056 4.956 1.00 0.00 C ATOM 108 N7 DA A 4 1.327 3.698 4.642 1.00 0.00 N ATOM 109 C5 DA A 4 2.190 2.687 4.224 1.00 0.00 C ATOM 110 C6 DA A 4 3.520 2.681 3.743 1.00 0.00 C ATOM 111 N6 DA A 4 4.241 3.789 3.561 1.00 0.00 N ATOM 112 N1 DA A 4 4.104 1.508 3.434 1.00 0.00 N ATOM 113 C2 DA A 4 3.394 0.390 3.581 1.00 0.00 C ATOM 114 N3 DA A 4 2.137 0.258 4.001 1.00 0.00 N ATOM 115 C4 DA A 4 1.577 1.459 4.312 1.00 0.00 C ATOM 0 H5' DA A 4 -4.031 1.937 3.277 1.00 0.00 H new ATOM 0 H5'' DA A 4 -5.076 1.201 4.475 1.00 0.00 H new ATOM 0 H4' DA A 4 -3.412 -0.395 4.052 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.567 0.510 6.730 1.00 0.00 H new ATOM 0 H2' DA A 4 -1.543 1.805 6.657 1.00 0.00 H new ATOM 0 H2'' DA A 4 -0.905 0.228 7.079 1.00 0.00 H new ATOM 0 H1' DA A 4 -0.290 -0.286 4.838 1.00 0.00 H new ATOM 0 H8 DA A 4 -0.646 3.552 5.334 1.00 0.00 H new ATOM 0 H61 DA A 4 5.197 3.724 3.211 1.00 0.00 H new ATOM 0 H62 DA A 4 3.836 4.701 3.772 1.00 0.00 H new ATOM 0 H2 DA A 4 3.904 -0.528 3.327 1.00 0.00 H new ATOM 127 P DA A 5 -2.621 -2.035 7.561 1.00 0.00 P ATOM 128 OP1 DA A 5 -3.392 -3.297 7.533 1.00 0.00 O ATOM 129 OP2 DA A 5 -2.816 -1.081 8.677 1.00 0.00 O ATOM 130 O5' DA A 5 -1.052 -2.386 7.466 1.00 0.00 O ATOM 131 C5' DA A 5 -0.565 -3.268 6.470 1.00 0.00 C ATOM 132 C4' DA A 5 0.963 -3.339 6.493 1.00 0.00 C ATOM 133 O4' DA A 5 1.521 -2.075 6.172 1.00 0.00 O ATOM 134 C3' DA A 5 1.542 -3.776 7.850 1.00 0.00 C ATOM 135 O3' DA A 5 2.500 -4.815 7.703 1.00 0.00 O ATOM 136 C2' DA A 5 2.250 -2.510 8.317 1.00 0.00 C ATOM 137 C1' DA A 5 2.668 -1.920 6.977 1.00 0.00 C ATOM 138 N9 DA A 5 3.084 -0.505 7.072 1.00 0.00 N ATOM 139 C8 DA A 5 2.368 0.574 7.528 1.00 0.00 C ATOM 140 N7 DA A 5 3.020 1.706 7.486 1.00 0.00 N ATOM 141 C5 DA A 5 4.259 1.350 6.956 1.00 0.00 C ATOM 142 C6 DA A 5 5.425 2.082 6.625 1.00 0.00 C ATOM 143 N6 DA A 5 5.533 3.404 6.782 1.00 0.00 N ATOM 144 N1 DA A 5 6.489 1.432 6.118 1.00 0.00 N ATOM 145 C2 DA A 5 6.398 0.116 5.933 1.00 0.00 C ATOM 146 N3 DA A 5 5.371 -0.690 6.196 1.00 0.00 N ATOM 147 C4 DA A 5 4.311 -0.001 6.710 1.00 0.00 C ATOM 0 H5' DA A 5 -0.901 -2.934 5.489 1.00 0.00 H new ATOM 0 H5'' DA A 5 -0.980 -4.263 6.627 1.00 0.00 H new ATOM 0 H4' DA A 5 1.228 -4.094 5.753 1.00 0.00 H new ATOM 0 H3' DA A 5 0.780 -4.159 8.528 1.00 0.00 H new ATOM 0 H2' DA A 5 1.589 -1.846 8.875 1.00 0.00 H new ATOM 0 H2'' DA A 5 3.103 -2.725 8.960 1.00 0.00 H new ATOM 0 H1' DA A 5 3.547 -2.421 6.570 1.00 0.00 H new ATOM 0 H8 DA A 5 1.354 0.494 7.890 1.00 0.00 H new ATOM 0 H61 DA A 5 6.399 3.879 6.526 1.00 0.00 H new ATOM 0 H62 DA A 5 4.750 3.939 7.158 1.00 0.00 H new ATOM 0 H2 DA A 5 7.272 -0.360 5.515 1.00 0.00 H new ATOM 159 P DA A 6 2.075 -6.375 7.625 1.00 0.00 P ATOM 160 OP1 DA A 6 0.613 -6.475 7.423 1.00 0.00 O ATOM 161 OP2 DA A 6 2.689 -7.049 8.791 1.00 0.00 O ATOM 162 O5' DA A 6 2.830 -6.933 6.299 1.00 0.00 O ATOM 163 C5' DA A 6 2.547 -6.516 4.970 1.00 0.00 C ATOM 164 C4' DA A 6 1.164 -6.966 4.452 1.00 0.00 C ATOM 165 O4' DA A 6 0.296 -5.838 4.378 1.00 0.00 O ATOM 166 C3' DA A 6 1.235 -7.562 3.040 1.00 0.00 C ATOM 167 O3' DA A 6 0.237 -8.566 2.906 1.00 0.00 O ATOM 168 C2' DA A 6 0.981 -6.327 2.184 1.00 0.00 C ATOM 169 C1' DA A 6 -0.051 -5.583 3.027 1.00 0.00 C ATOM 170 N9 DA A 6 -0.067 -4.129 2.728 1.00 0.00 N ATOM 171 C8 DA A 6 0.973 -3.236 2.794 1.00 0.00 C ATOM 172 N7 DA A 6 0.690 -2.045 2.346 1.00 0.00 N ATOM 173 C5 DA A 6 -0.646 -2.139 1.970 1.00 0.00 C ATOM 174 C6 DA A 6 -1.568 -1.224 1.403 1.00 0.00 C ATOM 175 N6 DA A 6 -1.271 0.042 1.094 1.00 0.00 N ATOM 176 N1 DA A 6 -2.822 -1.639 1.145 1.00 0.00 N ATOM 177 C2 DA A 6 -3.150 -2.896 1.437 1.00 0.00 C ATOM 178 N3 DA A 6 -2.388 -3.851 1.969 1.00 0.00 N ATOM 179 C4 DA A 6 -1.123 -3.407 2.215 1.00 0.00 C ATOM 0 H5' DA A 6 3.317 -6.907 4.306 1.00 0.00 H new ATOM 0 H5'' DA A 6 2.606 -5.429 4.921 1.00 0.00 H new ATOM 0 H4' DA A 6 0.801 -7.724 5.146 1.00 0.00 H new ATOM 0 H3' DA A 6 2.165 -8.063 2.771 1.00 0.00 H new ATOM 0 H2' DA A 6 1.887 -5.740 2.031 1.00 0.00 H new ATOM 0 H2'' DA A 6 0.597 -6.584 1.197 1.00 0.00 H new ATOM 0 H1' DA A 6 -1.061 -5.929 2.806 1.00 0.00 H new ATOM 0 H8 DA A 6 1.945 -3.498 3.185 1.00 0.00 H new ATOM 0 H61 DA A 6 -1.983 0.648 0.688 1.00 0.00 H new ATOM 0 H62 DA A 6 -0.332 0.402 1.265 1.00 0.00 H new ATOM 0 H2 DA A 6 -4.168 -3.179 1.213 1.00 0.00 H new ATOM 191 P DG A 7 0.089 -9.493 1.586 1.00 0.00 P ATOM 192 OP1 DG A 7 -0.652 -10.717 1.962 1.00 0.00 O ATOM 193 OP2 DG A 7 1.415 -9.612 0.937 1.00 0.00 O ATOM 194 O5' DG A 7 -0.855 -8.606 0.628 1.00 0.00 O ATOM 195 C5' DG A 7 -2.194 -8.307 0.986 1.00 0.00 C ATOM 196 C4' DG A 7 -2.844 -7.373 -0.042 1.00 0.00 C ATOM 197 O4' DG A 7 -2.155 -6.132 -0.050 1.00 0.00 O ATOM 198 C3' DG A 7 -2.824 -7.943 -1.469 1.00 0.00 C ATOM 199 O3' DG A 7 -4.111 -7.789 -2.051 1.00 0.00 O ATOM 200 C2' DG A 7 -1.743 -7.089 -2.127 1.00 0.00 C ATOM 201 C1' DG A 7 -1.890 -5.760 -1.386 1.00 0.00 C ATOM 202 N9 DG A 7 -0.675 -4.911 -1.447 1.00 0.00 N ATOM 203 C8 DG A 7 0.638 -5.289 -1.295 1.00 0.00 C ATOM 204 N7 DG A 7 1.500 -4.322 -1.438 1.00 0.00 N ATOM 205 C5 DG A 7 0.706 -3.207 -1.700 1.00 0.00 C ATOM 206 C6 DG A 7 1.088 -1.854 -1.979 1.00 0.00 C ATOM 207 O6 DG A 7 2.220 -1.384 -2.067 1.00 0.00 O ATOM 208 N1 DG A 7 -0.008 -1.018 -2.182 1.00 0.00 N ATOM 209 C2 DG A 7 -1.317 -1.451 -2.172 1.00 0.00 C ATOM 210 N2 DG A 7 -2.249 -0.525 -2.385 1.00 0.00 N ATOM 211 N3 DG A 7 -1.683 -2.726 -1.955 1.00 0.00 N ATOM 212 C4 DG A 7 -0.628 -3.557 -1.709 1.00 0.00 C ATOM 0 H5' DG A 7 -2.215 -7.840 1.971 1.00 0.00 H new ATOM 0 H5'' DG A 7 -2.769 -9.230 1.058 1.00 0.00 H new ATOM 0 H4' DG A 7 -3.886 -7.254 0.256 1.00 0.00 H new ATOM 0 H3' DG A 7 -2.608 -9.008 -1.559 1.00 0.00 H new ATOM 0 H2' DG A 7 -0.750 -7.519 -1.999 1.00 0.00 H new ATOM 0 H2'' DG A 7 -1.907 -6.978 -3.199 1.00 0.00 H new ATOM 0 H1' DG A 7 -2.675 -5.155 -1.840 1.00 0.00 H new ATOM 0 H8 DG A 7 0.931 -6.305 -1.075 1.00 0.00 H new ATOM 0 H1 DG A 7 0.168 -0.027 -2.348 1.00 0.00 H new ATOM 0 H21 DG A 7 -3.235 -0.785 -2.389 1.00 0.00 H new ATOM 0 H22 DG A 7 -1.977 0.445 -2.544 1.00 0.00 H new ATOM 224 P DC A 8 -4.482 -8.298 -3.545 1.00 0.00 P ATOM 225 OP1 DC A 8 -5.870 -8.813 -3.534 1.00 0.00 O ATOM 226 OP2 DC A 8 -3.388 -9.148 -4.065 1.00 0.00 O ATOM 227 O5' DC A 8 -4.469 -6.915 -4.373 1.00 0.00 O ATOM 228 C5' DC A 8 -5.460 -5.926 -4.151 1.00 0.00 C ATOM 229 C4' DC A 8 -5.234 -4.701 -5.039 1.00 0.00 C ATOM 230 O4' DC A 8 -4.009 -4.089 -4.671 1.00 0.00 O ATOM 231 C3' DC A 8 -5.162 -5.049 -6.535 1.00 0.00 C ATOM 232 O3' DC A 8 -5.917 -4.132 -7.307 1.00 0.00 O ATOM 233 C2' DC A 8 -3.677 -4.894 -6.842 1.00 0.00 C ATOM 234 C1' DC A 8 -3.296 -3.791 -5.852 1.00 0.00 C ATOM 235 N1 DC A 8 -1.836 -3.709 -5.574 1.00 0.00 N ATOM 236 C2 DC A 8 -1.165 -2.502 -5.807 1.00 0.00 C ATOM 237 O2 DC A 8 -1.750 -1.513 -6.244 1.00 0.00 O ATOM 238 N3 DC A 8 0.170 -2.433 -5.550 1.00 0.00 N ATOM 239 C4 DC A 8 0.837 -3.490 -5.079 1.00 0.00 C ATOM 240 N4 DC A 8 2.136 -3.347 -4.833 1.00 0.00 N ATOM 241 C5 DC A 8 0.180 -4.743 -4.834 1.00 0.00 C ATOM 242 C6 DC A 8 -1.149 -4.801 -5.092 1.00 0.00 C ATOM 0 H5' DC A 8 -5.448 -5.625 -3.103 1.00 0.00 H new ATOM 0 H5'' DC A 8 -6.446 -6.345 -4.351 1.00 0.00 H new ATOM 0 H4' DC A 8 -6.085 -4.037 -4.891 1.00 0.00 H new ATOM 0 H3' DC A 8 -5.562 -6.037 -6.764 1.00 0.00 H new ATOM 0 H2' DC A 8 -3.120 -5.815 -6.669 1.00 0.00 H new ATOM 0 H2'' DC A 8 -3.497 -4.602 -7.877 1.00 0.00 H new ATOM 0 HO3' DC A 8 -5.854 -4.373 -8.255 1.00 0.00 H new ATOM 0 H1' DC A 8 -3.548 -2.817 -6.271 1.00 0.00 H new ATOM 0 H41 DC A 8 2.676 -4.133 -4.473 1.00 0.00 H new ATOM 0 H42 DC A 8 2.592 -2.451 -5.005 1.00 0.00 H new ATOM 0 H5 DC A 8 0.721 -5.600 -4.461 1.00 0.00 H new ATOM 0 H6 DC A 8 -1.681 -5.724 -4.916 1.00 0.00 H new TER 255 DC A 8