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 -38:sc= 0.0294 USER MOD Single : A 7 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 5.756 -3.717 9.400 1.00 0.00 O ATOM 2 C5' DG A 1 4.921 -2.590 9.563 1.00 0.00 C ATOM 3 C4' DG A 1 5.421 -1.467 8.648 1.00 0.00 C ATOM 4 O4' DG A 1 5.363 -1.948 7.304 1.00 0.00 O ATOM 5 C3' DG A 1 4.518 -0.237 8.720 1.00 0.00 C ATOM 6 O3' DG A 1 5.316 0.903 8.458 1.00 0.00 O ATOM 7 C2' DG A 1 3.492 -0.520 7.626 1.00 0.00 C ATOM 8 C1' DG A 1 4.348 -1.247 6.589 1.00 0.00 C ATOM 9 N9 DG A 1 3.582 -2.165 5.705 1.00 0.00 N ATOM 10 C8 DG A 1 2.668 -3.148 6.026 1.00 0.00 C ATOM 11 N7 DG A 1 2.241 -3.839 5.004 1.00 0.00 N ATOM 12 C5 DG A 1 2.894 -3.258 3.913 1.00 0.00 C ATOM 13 C6 DG A 1 2.833 -3.547 2.504 1.00 0.00 C ATOM 14 O6 DG A 1 2.195 -4.411 1.905 1.00 0.00 O ATOM 15 N1 DG A 1 3.622 -2.709 1.741 1.00 0.00 N ATOM 16 C2 DG A 1 4.361 -1.685 2.253 1.00 0.00 C ATOM 17 N2 DG A 1 5.064 -0.974 1.406 1.00 0.00 N ATOM 18 N3 DG A 1 4.444 -1.388 3.549 1.00 0.00 N ATOM 19 C4 DG A 1 3.687 -2.211 4.334 1.00 0.00 C ATOM 0 H5' DG A 1 4.929 -2.262 10.602 1.00 0.00 H new ATOM 0 H5'' DG A 1 3.890 -2.846 9.318 1.00 0.00 H new ATOM 0 H4' DG A 1 6.428 -1.189 8.960 1.00 0.00 H new ATOM 0 H3' DG A 1 4.031 -0.050 9.677 1.00 0.00 H new ATOM 0 H2' DG A 1 2.669 -1.138 7.985 1.00 0.00 H new ATOM 0 H2'' DG A 1 3.053 0.395 7.228 1.00 0.00 H new ATOM 0 HO5' DG A 1 6.014 -3.799 8.458 1.00 0.00 H new ATOM 0 H1' DG A 1 4.771 -0.509 5.907 1.00 0.00 H new ATOM 0 H8 DG A 1 2.334 -3.330 7.037 1.00 0.00 H new ATOM 0 H1 DG A 1 3.654 -2.866 0.734 1.00 0.00 H new ATOM 0 H21 DG A 1 5.633 -0.197 1.742 1.00 0.00 H new ATOM 0 H22 DG A 1 5.042 -1.198 0.411 1.00 0.00 H new ATOM 32 P DC A 2 4.781 2.399 8.727 1.00 0.00 P ATOM 33 OP1 DC A 2 5.953 3.276 8.917 1.00 0.00 O ATOM 34 OP2 DC A 2 3.729 2.326 9.763 1.00 0.00 O ATOM 35 O5' DC A 2 4.091 2.757 7.318 1.00 0.00 O ATOM 36 C5' DC A 2 4.877 3.071 6.180 1.00 0.00 C ATOM 37 C4' DC A 2 4.000 3.274 4.940 1.00 0.00 C ATOM 38 O4' DC A 2 3.430 2.041 4.521 1.00 0.00 O ATOM 39 C3' DC A 2 2.847 4.269 5.148 1.00 0.00 C ATOM 40 O3' DC A 2 2.982 5.284 4.164 1.00 0.00 O ATOM 41 C2' DC A 2 1.624 3.381 4.930 1.00 0.00 C ATOM 42 C1' DC A 2 2.161 2.319 3.967 1.00 0.00 C ATOM 43 N1 DC A 2 1.404 1.040 3.846 1.00 0.00 N ATOM 44 C2 DC A 2 1.372 0.399 2.603 1.00 0.00 C ATOM 45 O2 DC A 2 1.879 0.897 1.598 1.00 0.00 O ATOM 46 N3 DC A 2 0.779 -0.818 2.482 1.00 0.00 N ATOM 47 C4 DC A 2 0.282 -1.413 3.553 1.00 0.00 C ATOM 48 N4 DC A 2 -0.255 -2.592 3.361 1.00 0.00 N ATOM 49 C5 DC A 2 0.338 -0.832 4.854 1.00 0.00 C ATOM 50 C6 DC A 2 0.888 0.405 4.951 1.00 0.00 C ATOM 0 H5' DC A 2 5.592 2.269 5.996 1.00 0.00 H new ATOM 0 H5'' DC A 2 5.455 3.975 6.372 1.00 0.00 H new ATOM 0 H4' DC A 2 4.672 3.683 4.186 1.00 0.00 H new ATOM 0 H3' DC A 2 2.803 4.779 6.111 1.00 0.00 H new ATOM 0 H2' DC A 2 1.268 2.942 5.862 1.00 0.00 H new ATOM 0 H2'' DC A 2 0.790 3.936 4.500 1.00 0.00 H new ATOM 0 H1' DC A 2 2.118 2.709 2.950 1.00 0.00 H new ATOM 0 H41 DC A 2 -0.656 -3.104 4.147 1.00 0.00 H new ATOM 0 H42 DC A 2 -0.272 -2.998 2.426 1.00 0.00 H new ATOM 0 H5 DC A 2 -0.040 -1.352 5.722 1.00 0.00 H new ATOM 0 H6 DC A 2 0.921 0.898 5.911 1.00 0.00 H new ATOM 62 P DG A 3 1.949 6.519 4.019 1.00 0.00 P ATOM 63 OP1 DG A 3 2.655 7.634 3.354 1.00 0.00 O ATOM 64 OP2 DG A 3 1.273 6.727 5.317 1.00 0.00 O ATOM 65 O5' DG A 3 0.880 5.910 2.980 1.00 0.00 O ATOM 66 C5' DG A 3 1.264 5.563 1.661 1.00 0.00 C ATOM 67 C4' DG A 3 0.139 4.857 0.898 1.00 0.00 C ATOM 68 O4' DG A 3 -0.232 3.660 1.578 1.00 0.00 O ATOM 69 C3' DG A 3 -1.130 5.705 0.733 1.00 0.00 C ATOM 70 O3' DG A 3 -1.620 5.428 -0.572 1.00 0.00 O ATOM 71 C2' DG A 3 -2.007 5.159 1.855 1.00 0.00 C ATOM 72 C1' DG A 3 -1.638 3.681 1.785 1.00 0.00 C ATOM 73 N9 DG A 3 -1.996 2.873 2.975 1.00 0.00 N ATOM 74 C8 DG A 3 -2.110 3.247 4.293 1.00 0.00 C ATOM 75 N7 DG A 3 -2.303 2.249 5.114 1.00 0.00 N ATOM 76 C5 DG A 3 -2.451 1.144 4.263 1.00 0.00 C ATOM 77 C6 DG A 3 -2.782 -0.232 4.524 1.00 0.00 C ATOM 78 O6 DG A 3 -2.949 -0.811 5.592 1.00 0.00 O ATOM 79 N1 DG A 3 -2.933 -0.991 3.374 1.00 0.00 N ATOM 80 C2 DG A 3 -2.789 -0.495 2.112 1.00 0.00 C ATOM 81 N2 DG A 3 -2.877 -1.326 1.104 1.00 0.00 N ATOM 82 N3 DG A 3 -2.469 0.765 1.838 1.00 0.00 N ATOM 83 C4 DG A 3 -2.318 1.538 2.952 1.00 0.00 C ATOM 0 H5' DG A 3 2.139 4.914 1.698 1.00 0.00 H new ATOM 0 H5'' DG A 3 1.558 6.463 1.121 1.00 0.00 H new ATOM 0 H4' DG A 3 0.542 4.658 -0.095 1.00 0.00 H new ATOM 0 H3' DG A 3 -1.039 6.789 0.807 1.00 0.00 H new ATOM 0 H2' DG A 3 -1.770 5.602 2.822 1.00 0.00 H new ATOM 0 H2'' DG A 3 -3.068 5.332 1.676 1.00 0.00 H new ATOM 0 H1' DG A 3 -2.213 3.215 0.985 1.00 0.00 H new ATOM 0 H8 DG A 3 -2.046 4.274 4.621 1.00 0.00 H new ATOM 0 H1 DG A 3 -3.166 -1.979 3.478 1.00 0.00 H new ATOM 0 H21 DG A 3 -2.773 -0.982 0.149 1.00 0.00 H new ATOM 0 H22 DG A 3 -3.049 -2.317 1.274 1.00 0.00 H new ATOM 95 P DA A 4 -2.962 6.070 -1.198 1.00 0.00 P ATOM 96 OP1 DA A 4 -2.639 6.606 -2.537 1.00 0.00 O ATOM 97 OP2 DA A 4 -3.610 6.934 -0.186 1.00 0.00 O ATOM 98 O5' DA A 4 -3.857 4.745 -1.378 1.00 0.00 O ATOM 99 C5' DA A 4 -3.474 3.720 -2.289 1.00 0.00 C ATOM 100 C4' DA A 4 -4.413 2.507 -2.213 1.00 0.00 C ATOM 101 O4' DA A 4 -4.398 2.040 -0.876 1.00 0.00 O ATOM 102 C3' DA A 4 -5.857 2.867 -2.586 1.00 0.00 C ATOM 103 O3' DA A 4 -6.431 1.745 -3.236 1.00 0.00 O ATOM 104 C2' DA A 4 -6.512 2.999 -1.217 1.00 0.00 C ATOM 105 C1' DA A 4 -5.733 1.953 -0.425 1.00 0.00 C ATOM 106 N9 DA A 4 -5.731 2.209 1.024 1.00 0.00 N ATOM 107 C8 DA A 4 -5.292 3.332 1.676 1.00 0.00 C ATOM 108 N7 DA A 4 -5.250 3.212 2.978 1.00 0.00 N ATOM 109 C5 DA A 4 -5.711 1.907 3.190 1.00 0.00 C ATOM 110 C6 DA A 4 -5.869 1.080 4.326 1.00 0.00 C ATOM 111 N6 DA A 4 -5.499 1.400 5.552 1.00 0.00 N ATOM 112 N1 DA A 4 -6.340 -0.166 4.210 1.00 0.00 N ATOM 113 C2 DA A 4 -6.639 -0.603 2.994 1.00 0.00 C ATOM 114 N3 DA A 4 -6.514 0.037 1.838 1.00 0.00 N ATOM 115 C4 DA A 4 -6.031 1.299 2.006 1.00 0.00 C ATOM 0 H5' DA A 4 -2.454 3.404 -2.072 1.00 0.00 H new ATOM 0 H5'' DA A 4 -3.475 4.117 -3.304 1.00 0.00 H new ATOM 0 H4' DA A 4 -4.067 1.753 -2.920 1.00 0.00 H new ATOM 0 H3' DA A 4 -5.956 3.745 -3.225 1.00 0.00 H new ATOM 0 H2' DA A 4 -6.401 4.000 -0.800 1.00 0.00 H new ATOM 0 H2'' DA A 4 -7.580 2.783 -1.247 1.00 0.00 H new ATOM 0 H1' DA A 4 -6.195 0.978 -0.580 1.00 0.00 H new ATOM 0 H8 DA A 4 -5.006 4.237 1.160 1.00 0.00 H new ATOM 0 H61 DA A 4 -5.650 0.743 6.318 1.00 0.00 H new ATOM 0 H62 DA A 4 -5.062 2.304 5.733 1.00 0.00 H new ATOM 0 H2 DA A 4 -7.034 -1.607 2.937 1.00 0.00 H new ATOM 127 P DA A 5 -7.572 1.884 -4.367 1.00 0.00 P ATOM 128 OP1 DA A 5 -8.033 3.286 -4.442 1.00 0.00 O ATOM 129 OP2 DA A 5 -8.537 0.774 -4.210 1.00 0.00 O ATOM 130 O5' DA A 5 -6.604 1.568 -5.614 1.00 0.00 O ATOM 131 C5' DA A 5 -6.226 0.229 -5.892 1.00 0.00 C ATOM 132 C4' DA A 5 -4.837 0.163 -6.534 1.00 0.00 C ATOM 133 O4' DA A 5 -3.887 0.555 -5.549 1.00 0.00 O ATOM 134 C3' DA A 5 -4.466 -1.271 -6.938 1.00 0.00 C ATOM 135 O3' DA A 5 -3.636 -1.216 -8.090 1.00 0.00 O ATOM 136 C2' DA A 5 -3.742 -1.765 -5.684 1.00 0.00 C ATOM 137 C1' DA A 5 -2.977 -0.501 -5.311 1.00 0.00 C ATOM 138 N9 DA A 5 -2.517 -0.395 -3.906 1.00 0.00 N ATOM 139 C8 DA A 5 -2.984 -1.025 -2.774 1.00 0.00 C ATOM 140 N7 DA A 5 -2.462 -0.587 -1.661 1.00 0.00 N ATOM 141 C5 DA A 5 -1.562 0.393 -2.098 1.00 0.00 C ATOM 142 C6 DA A 5 -0.669 1.279 -1.455 1.00 0.00 C ATOM 143 N6 DA A 5 -0.535 1.391 -0.149 1.00 0.00 N ATOM 144 N1 DA A 5 0.118 2.099 -2.161 1.00 0.00 N ATOM 145 C2 DA A 5 0.008 2.076 -3.481 1.00 0.00 C ATOM 146 N3 DA A 5 -0.799 1.325 -4.224 1.00 0.00 N ATOM 147 C4 DA A 5 -1.560 0.488 -3.463 1.00 0.00 C ATOM 0 H5' DA A 5 -6.959 -0.227 -6.558 1.00 0.00 H new ATOM 0 H5'' DA A 5 -6.230 -0.351 -4.969 1.00 0.00 H new ATOM 0 H4' DA A 5 -4.839 0.803 -7.416 1.00 0.00 H new ATOM 0 H3' DA A 5 -5.291 -1.928 -7.213 1.00 0.00 H new ATOM 0 H2' DA A 5 -4.431 -2.082 -4.901 1.00 0.00 H new ATOM 0 H2'' DA A 5 -3.082 -2.608 -5.888 1.00 0.00 H new ATOM 0 H1' DA A 5 -2.059 -0.489 -5.899 1.00 0.00 H new ATOM 0 H8 DA A 5 -3.720 -1.815 -2.805 1.00 0.00 H new ATOM 0 H61 DA A 5 0.134 2.056 0.240 1.00 0.00 H new ATOM 0 H62 DA A 5 -1.100 0.813 0.473 1.00 0.00 H new ATOM 0 H2 DA A 5 0.655 2.752 -4.021 1.00 0.00 H new ATOM 159 P DG A 6 -3.049 -2.539 -8.801 1.00 0.00 P ATOM 160 OP1 DG A 6 -2.761 -2.222 -10.217 1.00 0.00 O ATOM 161 OP2 DG A 6 -3.923 -3.681 -8.453 1.00 0.00 O ATOM 162 O5' DG A 6 -1.650 -2.709 -8.025 1.00 0.00 O ATOM 163 C5' DG A 6 -0.618 -1.748 -8.169 1.00 0.00 C ATOM 164 C4' DG A 6 0.533 -2.004 -7.191 1.00 0.00 C ATOM 165 O4' DG A 6 0.076 -1.854 -5.851 1.00 0.00 O ATOM 166 C3' DG A 6 1.135 -3.411 -7.329 1.00 0.00 C ATOM 167 O3' DG A 6 2.546 -3.302 -7.276 1.00 0.00 O ATOM 168 C2' DG A 6 0.597 -4.111 -6.089 1.00 0.00 C ATOM 169 C1' DG A 6 0.595 -2.940 -5.112 1.00 0.00 C ATOM 170 N9 DG A 6 -0.145 -3.179 -3.850 1.00 0.00 N ATOM 171 C8 DG A 6 -1.096 -4.122 -3.543 1.00 0.00 C ATOM 172 N7 DG A 6 -1.371 -4.210 -2.270 1.00 0.00 N ATOM 173 C5 DG A 6 -0.542 -3.253 -1.677 1.00 0.00 C ATOM 174 C6 DG A 6 -0.344 -2.881 -0.300 1.00 0.00 C ATOM 175 O6 DG A 6 -0.868 -3.328 0.723 1.00 0.00 O ATOM 176 N1 DG A 6 0.588 -1.872 -0.144 1.00 0.00 N ATOM 177 C2 DG A 6 1.291 -1.313 -1.165 1.00 0.00 C ATOM 178 N2 DG A 6 2.112 -0.335 -0.861 1.00 0.00 N ATOM 179 N3 DG A 6 1.154 -1.648 -2.447 1.00 0.00 N ATOM 180 C4 DG A 6 0.208 -2.618 -2.643 1.00 0.00 C ATOM 0 H5' DG A 6 -1.023 -0.750 -8.001 1.00 0.00 H new ATOM 0 H5'' DG A 6 -0.239 -1.770 -9.191 1.00 0.00 H new ATOM 0 H4' DG A 6 1.305 -1.274 -7.433 1.00 0.00 H new ATOM 0 H3' DG A 6 0.889 -3.934 -8.253 1.00 0.00 H new ATOM 0 H2' DG A 6 -0.398 -4.528 -6.243 1.00 0.00 H new ATOM 0 H2'' DG A 6 1.238 -4.929 -5.760 1.00 0.00 H new ATOM 0 H1' DG A 6 1.605 -2.753 -4.747 1.00 0.00 H new ATOM 0 H8 DG A 6 -1.575 -4.737 -4.290 1.00 0.00 H new ATOM 0 H1 DG A 6 0.760 -1.524 0.799 1.00 0.00 H new ATOM 0 H21 DG A 6 2.661 0.116 -1.593 1.00 0.00 H new ATOM 0 H22 DG A 6 2.201 -0.026 0.107 1.00 0.00 H new ATOM 192 P DC A 7 3.522 -4.455 -7.840 1.00 0.00 P ATOM 193 OP1 DC A 7 3.722 -4.248 -9.288 1.00 0.00 O ATOM 194 OP2 DC A 7 3.070 -5.760 -7.314 1.00 0.00 O ATOM 195 O5' DC A 7 4.861 -4.050 -7.057 1.00 0.00 O ATOM 196 C5' DC A 7 5.560 -2.851 -7.352 1.00 0.00 C ATOM 197 C4' DC A 7 6.262 -2.347 -6.088 1.00 0.00 C ATOM 198 O4' DC A 7 5.271 -1.998 -5.137 1.00 0.00 O ATOM 199 C3' DC A 7 7.165 -3.402 -5.443 1.00 0.00 C ATOM 200 O3' DC A 7 8.523 -3.226 -5.811 1.00 0.00 O ATOM 201 C2' DC A 7 6.975 -3.189 -3.953 1.00 0.00 C ATOM 202 C1' DC A 7 5.708 -2.333 -3.837 1.00 0.00 C ATOM 203 N1 DC A 7 4.630 -3.050 -3.101 1.00 0.00 N ATOM 204 C2 DC A 7 4.493 -2.801 -1.731 1.00 0.00 C ATOM 205 O2 DC A 7 5.160 -1.934 -1.165 1.00 0.00 O ATOM 206 N3 DC A 7 3.631 -3.535 -0.987 1.00 0.00 N ATOM 207 C4 DC A 7 2.892 -4.455 -1.580 1.00 0.00 C ATOM 208 N4 DC A 7 2.062 -5.111 -0.806 1.00 0.00 N ATOM 209 C5 DC A 7 2.968 -4.733 -2.977 1.00 0.00 C ATOM 210 C6 DC A 7 3.853 -4.011 -3.710 1.00 0.00 C ATOM 0 H5' DC A 7 4.867 -2.095 -7.723 1.00 0.00 H new ATOM 0 H5'' DC A 7 6.291 -3.028 -8.141 1.00 0.00 H new ATOM 0 H4' DC A 7 6.884 -1.501 -6.380 1.00 0.00 H new ATOM 0 H3' DC A 7 6.908 -4.412 -5.762 1.00 0.00 H new ATOM 0 H2' DC A 7 6.860 -4.138 -3.429 1.00 0.00 H new ATOM 0 H2'' DC A 7 7.835 -2.684 -3.513 1.00 0.00 H new ATOM 0 HO3' DC A 7 9.071 -3.915 -5.380 1.00 0.00 H new ATOM 0 H1' DC A 7 5.941 -1.430 -3.272 1.00 0.00 H new ATOM 0 H41 DC A 7 1.462 -5.835 -1.200 1.00 0.00 H new ATOM 0 H42 DC A 7 2.017 -4.897 0.190 1.00 0.00 H new ATOM 0 H5 DC A 7 2.346 -5.488 -3.434 1.00 0.00 H new ATOM 0 H6 DC A 7 3.948 -4.190 -4.771 1.00 0.00 H new TER 223 DC A 7