USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 92 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 DC O5' : rot 180:sc= 0 USER MOD Single : A 3 DT C7 :methyl 150:sc= -0.0165 (180deg=-0.0165) USER MOD Single : A 7 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 8 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DC A 1 1.860 -7.866 16.717 1.00 0.00 O ATOM 2 C5' DC A 1 0.497 -7.801 17.121 1.00 0.00 C ATOM 3 C4' DC A 1 -0.396 -7.018 16.140 1.00 0.00 C ATOM 4 O4' DC A 1 0.052 -5.667 16.091 1.00 0.00 O ATOM 5 C3' DC A 1 -0.396 -7.581 14.707 1.00 0.00 C ATOM 6 O3' DC A 1 -1.718 -7.595 14.198 1.00 0.00 O ATOM 7 C2' DC A 1 0.477 -6.577 13.970 1.00 0.00 C ATOM 8 C1' DC A 1 0.226 -5.287 14.739 1.00 0.00 C ATOM 9 N1 DC A 1 1.378 -4.374 14.541 1.00 0.00 N ATOM 10 C2 DC A 1 1.375 -3.533 13.424 1.00 0.00 C ATOM 11 O2 DC A 1 0.389 -3.433 12.693 1.00 0.00 O ATOM 12 N3 DC A 1 2.480 -2.813 13.112 1.00 0.00 N ATOM 13 C4 DC A 1 3.526 -2.848 13.919 1.00 0.00 C ATOM 14 N4 DC A 1 4.552 -2.138 13.519 1.00 0.00 N ATOM 15 C5 DC A 1 3.553 -3.641 15.113 1.00 0.00 C ATOM 16 C6 DC A 1 2.481 -4.432 15.359 1.00 0.00 C ATOM 0 H5' DC A 1 0.439 -7.335 18.104 1.00 0.00 H new ATOM 0 H5'' DC A 1 0.108 -8.814 17.225 1.00 0.00 H new ATOM 0 H4' DC A 1 -1.416 -7.103 16.515 1.00 0.00 H new ATOM 0 H3' DC A 1 -0.034 -8.605 14.619 1.00 0.00 H new ATOM 0 H2' DC A 1 1.529 -6.863 13.991 1.00 0.00 H new ATOM 0 H2'' DC A 1 0.192 -6.485 12.922 1.00 0.00 H new ATOM 0 HO5' DC A 1 2.374 -8.373 17.380 1.00 0.00 H new ATOM 0 H1' DC A 1 -0.657 -4.747 14.397 1.00 0.00 H new ATOM 0 H41 DC A 1 5.402 -2.108 14.082 1.00 0.00 H new ATOM 0 H42 DC A 1 4.501 -1.615 12.645 1.00 0.00 H new ATOM 0 H5 DC A 1 4.394 -3.609 15.789 1.00 0.00 H new ATOM 0 H6 DC A 1 2.493 -5.110 16.200 1.00 0.00 H new ATOM 29 P DC A 2 -2.114 -8.294 12.793 1.00 0.00 P ATOM 30 OP1 DC A 2 -3.090 -9.369 13.049 1.00 0.00 O ATOM 31 OP2 DC A 2 -0.901 -8.582 11.984 1.00 0.00 O ATOM 32 O5' DC A 2 -2.863 -7.087 12.056 1.00 0.00 O ATOM 33 C5' DC A 2 -3.679 -7.304 10.915 1.00 0.00 C ATOM 34 C4' DC A 2 -3.599 -6.087 9.986 1.00 0.00 C ATOM 35 O4' DC A 2 -4.150 -4.944 10.623 1.00 0.00 O ATOM 36 C3' DC A 2 -2.140 -5.788 9.622 1.00 0.00 C ATOM 37 O3' DC A 2 -2.002 -5.660 8.218 1.00 0.00 O ATOM 38 C2' DC A 2 -1.837 -4.481 10.325 1.00 0.00 C ATOM 39 C1' DC A 2 -3.219 -3.877 10.580 1.00 0.00 C ATOM 40 N1 DC A 2 -3.241 -3.110 11.857 1.00 0.00 N ATOM 41 C2 DC A 2 -2.989 -1.734 11.813 1.00 0.00 C ATOM 42 O2 DC A 2 -2.833 -1.144 10.743 1.00 0.00 O ATOM 43 N3 DC A 2 -2.847 -1.015 12.959 1.00 0.00 N ATOM 44 C4 DC A 2 -2.978 -1.652 14.117 1.00 0.00 C ATOM 45 N4 DC A 2 -2.789 -0.936 15.188 1.00 0.00 N ATOM 46 C5 DC A 2 -3.228 -3.051 14.223 1.00 0.00 C ATOM 47 C6 DC A 2 -3.364 -3.749 13.069 1.00 0.00 C ATOM 0 H5' DC A 2 -4.711 -7.473 11.221 1.00 0.00 H new ATOM 0 H5'' DC A 2 -3.352 -8.200 10.387 1.00 0.00 H new ATOM 0 H4' DC A 2 -4.164 -6.315 9.082 1.00 0.00 H new ATOM 0 H3' DC A 2 -1.456 -6.581 9.925 1.00 0.00 H new ATOM 0 H2' DC A 2 -1.293 -4.644 11.256 1.00 0.00 H new ATOM 0 H2'' DC A 2 -1.222 -3.827 9.707 1.00 0.00 H new ATOM 0 H1' DC A 2 -3.475 -3.178 9.784 1.00 0.00 H new ATOM 0 H41 DC A 2 -2.875 -1.365 16.110 1.00 0.00 H new ATOM 0 H42 DC A 2 -2.555 0.053 15.105 1.00 0.00 H new ATOM 0 H5 DC A 2 -3.306 -3.536 15.185 1.00 0.00 H new ATOM 0 H6 DC A 2 -3.569 -4.809 13.101 1.00 0.00 H new ATOM 59 P DT A 3 -0.795 -6.351 7.411 1.00 0.00 P ATOM 60 OP1 DT A 3 -1.248 -6.549 6.016 1.00 0.00 O ATOM 61 OP2 DT A 3 -0.332 -7.522 8.197 1.00 0.00 O ATOM 62 O5' DT A 3 0.391 -5.258 7.398 1.00 0.00 O ATOM 63 C5' DT A 3 0.240 -3.966 6.815 1.00 0.00 C ATOM 64 C4' DT A 3 1.584 -3.271 6.553 1.00 0.00 C ATOM 65 O4' DT A 3 2.320 -3.108 7.760 1.00 0.00 O ATOM 66 C3' DT A 3 2.465 -4.015 5.548 1.00 0.00 C ATOM 67 O3' DT A 3 2.465 -3.454 4.235 1.00 0.00 O ATOM 68 C2' DT A 3 3.861 -3.876 6.134 1.00 0.00 C ATOM 69 C1' DT A 3 3.673 -3.515 7.610 1.00 0.00 C ATOM 70 N1 DT A 3 4.020 -4.640 8.527 1.00 0.00 N ATOM 71 C2 DT A 3 5.379 -4.933 8.701 1.00 0.00 C ATOM 72 O2 DT A 3 6.280 -4.366 8.094 1.00 0.00 O ATOM 73 N3 DT A 3 5.694 -5.930 9.598 1.00 0.00 N ATOM 74 C4 DT A 3 4.793 -6.671 10.332 1.00 0.00 C ATOM 75 O4 DT A 3 5.221 -7.533 11.092 1.00 0.00 O ATOM 76 C5 DT A 3 3.393 -6.322 10.104 1.00 0.00 C ATOM 77 C7 DT A 3 2.299 -7.059 10.853 1.00 0.00 C ATOM 78 C6 DT A 3 3.057 -5.334 9.233 1.00 0.00 C ATOM 0 H5' DT A 3 -0.364 -3.343 7.475 1.00 0.00 H new ATOM 0 H5'' DT A 3 -0.306 -4.058 5.876 1.00 0.00 H new ATOM 0 H4' DT A 3 1.328 -2.301 6.127 1.00 0.00 H new ATOM 0 H3' DT A 3 2.105 -5.036 5.419 1.00 0.00 H new ATOM 0 H2' DT A 3 4.421 -4.805 6.029 1.00 0.00 H new ATOM 0 H2'' DT A 3 4.426 -3.103 5.613 1.00 0.00 H new ATOM 0 H1' DT A 3 4.355 -2.712 7.889 1.00 0.00 H new ATOM 0 H3 DT A 3 6.684 -6.139 9.731 1.00 0.00 H new ATOM 0 H71 DT A 3 1.447 -6.395 10.998 1.00 0.00 H new ATOM 0 H72 DT A 3 1.987 -7.930 10.277 1.00 0.00 H new ATOM 0 H73 DT A 3 2.676 -7.382 11.823 1.00 0.00 H new ATOM 0 H6 DT A 3 2.015 -5.087 9.090 1.00 0.00 H new ATOM 91 P DG A 4 1.168 -3.490 3.270 1.00 0.00 P ATOM 92 OP1 DG A 4 0.481 -4.781 3.472 1.00 0.00 O ATOM 93 OP2 DG A 4 1.735 -3.163 1.945 1.00 0.00 O ATOM 94 O5' DG A 4 0.222 -2.295 3.774 1.00 0.00 O ATOM 95 C5' DG A 4 0.462 -0.950 3.390 1.00 0.00 C ATOM 96 C4' DG A 4 -0.147 0.038 4.404 1.00 0.00 C ATOM 97 O4' DG A 4 0.360 -0.261 5.692 1.00 0.00 O ATOM 98 C3' DG A 4 0.192 1.509 4.116 1.00 0.00 C ATOM 99 O3' DG A 4 -0.949 2.314 4.390 1.00 0.00 O ATOM 100 C2' DG A 4 1.322 1.816 5.115 1.00 0.00 C ATOM 101 C1' DG A 4 0.961 0.879 6.267 1.00 0.00 C ATOM 102 N9 DG A 4 2.088 0.462 7.137 1.00 0.00 N ATOM 103 C8 DG A 4 3.443 0.499 6.916 1.00 0.00 C ATOM 104 N7 DG A 4 4.168 0.032 7.896 1.00 0.00 N ATOM 105 C5 DG A 4 3.222 -0.387 8.836 1.00 0.00 C ATOM 106 C6 DG A 4 3.361 -1.069 10.098 1.00 0.00 C ATOM 107 O6 DG A 4 4.369 -1.381 10.732 1.00 0.00 O ATOM 108 N1 DG A 4 2.150 -1.444 10.639 1.00 0.00 N ATOM 109 C2 DG A 4 0.944 -1.147 10.086 1.00 0.00 C ATOM 110 N2 DG A 4 -0.105 -1.651 10.676 1.00 0.00 N ATOM 111 N3 DG A 4 0.767 -0.436 8.978 1.00 0.00 N ATOM 112 C4 DG A 4 1.948 -0.121 8.373 1.00 0.00 C ATOM 0 H5' DG A 4 0.037 -0.770 2.403 1.00 0.00 H new ATOM 0 H5'' DG A 4 1.535 -0.778 3.311 1.00 0.00 H new ATOM 0 H4' DG A 4 -1.228 -0.079 4.333 1.00 0.00 H new ATOM 0 H3' DG A 4 0.481 1.702 3.083 1.00 0.00 H new ATOM 0 H2' DG A 4 2.307 1.600 4.702 1.00 0.00 H new ATOM 0 H2'' DG A 4 1.328 2.862 5.421 1.00 0.00 H new ATOM 0 H1' DG A 4 0.299 1.431 6.934 1.00 0.00 H new ATOM 0 H8 DG A 4 3.874 0.884 6.004 1.00 0.00 H new ATOM 0 H1 DG A 4 2.159 -1.978 11.508 1.00 0.00 H new ATOM 0 H21 DG A 4 -1.037 -1.463 10.307 1.00 0.00 H new ATOM 0 H22 DG A 4 0.007 -2.233 11.506 1.00 0.00 H new ATOM 124 P DC A 5 -1.104 3.791 3.764 1.00 0.00 P ATOM 125 OP1 DC A 5 -2.461 4.299 4.088 1.00 0.00 O ATOM 126 OP2 DC A 5 -0.657 3.742 2.358 1.00 0.00 O ATOM 127 O5' DC A 5 -0.034 4.659 4.604 1.00 0.00 O ATOM 128 C5' DC A 5 -0.375 5.443 5.736 1.00 0.00 C ATOM 129 C4' DC A 5 -1.034 4.675 6.895 1.00 0.00 C ATOM 130 O4' DC A 5 -0.178 3.674 7.431 1.00 0.00 O ATOM 131 C3' DC A 5 -1.347 5.645 8.047 1.00 0.00 C ATOM 132 O3' DC A 5 -2.676 5.503 8.501 1.00 0.00 O ATOM 133 C2' DC A 5 -0.430 5.163 9.157 1.00 0.00 C ATOM 134 C1' DC A 5 -0.325 3.682 8.835 1.00 0.00 C ATOM 135 N1 DC A 5 0.845 3.091 9.528 1.00 0.00 N ATOM 136 C2 DC A 5 0.664 2.419 10.743 1.00 0.00 C ATOM 137 O2 DC A 5 -0.455 2.182 11.220 1.00 0.00 O ATOM 138 N3 DC A 5 1.750 2.015 11.454 1.00 0.00 N ATOM 139 C4 DC A 5 2.973 2.239 10.984 1.00 0.00 C ATOM 140 N4 DC A 5 3.997 1.827 11.697 1.00 0.00 N ATOM 141 C5 DC A 5 3.200 2.936 9.760 1.00 0.00 C ATOM 142 C6 DC A 5 2.113 3.347 9.065 1.00 0.00 C ATOM 0 H5' DC A 5 -1.051 6.236 5.417 1.00 0.00 H new ATOM 0 H5'' DC A 5 0.529 5.925 6.109 1.00 0.00 H new ATOM 0 H4' DC A 5 -1.934 4.212 6.490 1.00 0.00 H new ATOM 0 H3' DC A 5 -1.214 6.684 7.746 1.00 0.00 H new ATOM 0 H2' DC A 5 0.540 5.659 9.133 1.00 0.00 H new ATOM 0 H2'' DC A 5 -0.853 5.340 10.146 1.00 0.00 H new ATOM 0 H1' DC A 5 -1.180 3.090 9.162 1.00 0.00 H new ATOM 0 H41 DC A 5 4.948 1.984 11.363 1.00 0.00 H new ATOM 0 H42 DC A 5 3.841 1.350 12.585 1.00 0.00 H new ATOM 0 H5 DC A 5 4.200 3.128 9.402 1.00 0.00 H new ATOM 0 H6 DC A 5 2.244 3.882 8.136 1.00 0.00 H new ATOM 154 P DC A 6 -3.927 6.044 7.667 1.00 0.00 P ATOM 155 OP1 DC A 6 -4.600 4.875 7.070 1.00 0.00 O ATOM 156 OP2 DC A 6 -3.462 7.052 6.693 1.00 0.00 O ATOM 157 O5' DC A 6 -4.902 6.714 8.757 1.00 0.00 O ATOM 158 C5' DC A 6 -4.563 7.843 9.557 1.00 0.00 C ATOM 159 C4' DC A 6 -4.486 7.532 11.074 1.00 0.00 C ATOM 160 O4' DC A 6 -5.402 6.481 11.384 1.00 0.00 O ATOM 161 C3' DC A 6 -3.095 7.093 11.572 1.00 0.00 C ATOM 162 O3' DC A 6 -2.644 7.701 12.791 1.00 0.00 O ATOM 163 C2' DC A 6 -3.234 5.597 11.727 1.00 0.00 C ATOM 164 C1' DC A 6 -4.723 5.397 11.998 1.00 0.00 C ATOM 165 N1 DC A 6 -5.083 4.063 11.451 1.00 0.00 N ATOM 166 C2 DC A 6 -4.503 2.954 12.074 1.00 0.00 C ATOM 167 O2 DC A 6 -4.058 3.019 13.226 1.00 0.00 O ATOM 168 N3 DC A 6 -4.318 1.793 11.401 1.00 0.00 N ATOM 169 C4 DC A 6 -4.791 1.701 10.164 1.00 0.00 C ATOM 170 N4 DC A 6 -4.563 0.586 9.521 1.00 0.00 N ATOM 171 C5 DC A 6 -5.454 2.771 9.502 1.00 0.00 C ATOM 172 C6 DC A 6 -5.574 3.941 10.175 1.00 0.00 C ATOM 0 H5' DC A 6 -5.301 8.628 9.393 1.00 0.00 H new ATOM 0 H5'' DC A 6 -3.601 8.236 9.226 1.00 0.00 H new ATOM 0 H4' DC A 6 -4.728 8.469 11.575 1.00 0.00 H new ATOM 0 H3' DC A 6 -2.329 7.410 10.864 1.00 0.00 H new ATOM 0 H2' DC A 6 -2.917 5.070 10.827 1.00 0.00 H new ATOM 0 H2'' DC A 6 -2.624 5.221 12.548 1.00 0.00 H new ATOM 0 H1' DC A 6 -4.997 5.400 13.053 1.00 0.00 H new ATOM 0 H41 DC A 6 -4.906 0.468 8.568 1.00 0.00 H new ATOM 0 H42 DC A 6 -4.042 -0.166 9.972 1.00 0.00 H new ATOM 0 H5 DC A 6 -5.846 2.656 8.502 1.00 0.00 H new ATOM 0 H6 DC A 6 -6.059 4.783 9.704 1.00 0.00 H new ATOM 184 P DT A 7 -3.359 7.570 14.246 1.00 0.00 P ATOM 185 OP1 DT A 7 -4.816 7.739 14.095 1.00 0.00 O ATOM 186 OP2 DT A 7 -2.756 8.581 15.138 1.00 0.00 O ATOM 187 O5' DT A 7 -3.097 6.102 14.891 1.00 0.00 O ATOM 188 C5' DT A 7 -1.926 5.824 15.649 1.00 0.00 C ATOM 189 C4' DT A 7 -1.036 4.816 14.934 1.00 0.00 C ATOM 190 O4' DT A 7 -0.324 5.429 13.892 1.00 0.00 O ATOM 191 C3' DT A 7 -0.030 4.198 15.921 1.00 0.00 C ATOM 192 O3' DT A 7 -0.121 2.774 15.947 1.00 0.00 O ATOM 193 C2' DT A 7 1.302 4.696 15.368 1.00 0.00 C ATOM 194 C1' DT A 7 0.985 4.906 13.888 1.00 0.00 C ATOM 195 N1 DT A 7 1.889 5.826 13.138 1.00 0.00 N ATOM 196 C2 DT A 7 3.115 5.307 12.716 1.00 0.00 C ATOM 197 O2 DT A 7 3.674 4.363 13.258 1.00 0.00 O ATOM 198 N3 DT A 7 3.692 5.890 11.611 1.00 0.00 N ATOM 199 C4 DT A 7 3.174 6.949 10.895 1.00 0.00 C ATOM 200 O4 DT A 7 3.741 7.293 9.865 1.00 0.00 O ATOM 201 C5 DT A 7 1.974 7.540 11.478 1.00 0.00 C ATOM 202 C7 DT A 7 1.311 8.730 10.809 1.00 0.00 C ATOM 203 C6 DT A 7 1.401 6.998 12.585 1.00 0.00 C ATOM 0 H5' DT A 7 -2.207 5.436 16.628 1.00 0.00 H new ATOM 0 H5'' DT A 7 -1.372 6.747 15.819 1.00 0.00 H new ATOM 0 H4' DT A 7 -1.680 4.038 14.523 1.00 0.00 H new ATOM 0 H3' DT A 7 -0.194 4.483 16.960 1.00 0.00 H new ATOM 0 H2' DT A 7 1.622 5.620 15.850 1.00 0.00 H new ATOM 0 H2'' DT A 7 2.100 3.968 15.513 1.00 0.00 H new ATOM 0 H1' DT A 7 1.114 3.958 13.365 1.00 0.00 H new ATOM 0 H3 DT A 7 4.581 5.505 11.293 1.00 0.00 H new ATOM 0 H71 DT A 7 0.240 8.709 11.009 1.00 0.00 H new ATOM 0 H72 DT A 7 1.736 9.653 11.204 1.00 0.00 H new ATOM 0 H73 DT A 7 1.481 8.684 9.733 1.00 0.00 H new ATOM 0 H6 DT A 7 0.553 7.488 13.040 1.00 0.00 H new ATOM 216 P DG A 8 -1.528 2.044 16.255 1.00 0.00 P ATOM 217 OP1 DG A 8 -2.131 1.738 14.934 1.00 0.00 O ATOM 218 OP2 DG A 8 -2.350 2.936 17.096 1.00 0.00 O ATOM 219 O5' DG A 8 -1.357 0.634 16.984 1.00 0.00 O ATOM 220 C5' DG A 8 -0.786 0.392 18.258 1.00 0.00 C ATOM 221 C4' DG A 8 -1.147 -1.074 18.605 1.00 0.00 C ATOM 222 O4' DG A 8 -1.018 -1.925 17.471 1.00 0.00 O ATOM 223 C3' DG A 8 -0.295 -1.746 19.701 1.00 0.00 C ATOM 224 O3' DG A 8 -1.089 -2.203 20.782 1.00 0.00 O ATOM 225 C2' DG A 8 0.345 -2.952 18.983 1.00 0.00 C ATOM 226 C1' DG A 8 0.251 -2.554 17.521 1.00 0.00 C ATOM 227 N9 DG A 8 1.370 -1.670 17.081 1.00 0.00 N ATOM 228 C8 DG A 8 2.584 -1.413 17.679 1.00 0.00 C ATOM 229 N7 DG A 8 3.347 -0.585 17.023 1.00 0.00 N ATOM 230 C5 DG A 8 2.588 -0.256 15.900 1.00 0.00 C ATOM 231 C6 DG A 8 2.861 0.601 14.779 1.00 0.00 C ATOM 232 O6 DG A 8 3.871 1.227 14.469 1.00 0.00 O ATOM 233 N1 DG A 8 1.796 0.697 13.914 1.00 0.00 N ATOM 234 C2 DG A 8 0.668 -0.040 14.008 1.00 0.00 C ATOM 235 N2 DG A 8 -0.196 0.100 13.038 1.00 0.00 N ATOM 236 N3 DG A 8 0.412 -0.914 14.969 1.00 0.00 N ATOM 237 C4 DG A 8 1.392 -0.943 15.918 1.00 0.00 C ATOM 0 H5' DG A 8 -1.184 1.081 19.003 1.00 0.00 H new ATOM 0 H5'' DG A 8 0.294 0.535 18.237 1.00 0.00 H new ATOM 0 H4' DG A 8 -2.170 -0.972 18.967 1.00 0.00 H new ATOM 0 H3' DG A 8 0.429 -1.053 20.129 1.00 0.00 H new ATOM 0 H2' DG A 8 1.378 -3.108 19.295 1.00 0.00 H new ATOM 0 H2'' DG A 8 -0.193 -3.878 19.187 1.00 0.00 H new ATOM 0 HO3' DG A 8 -0.514 -2.624 21.455 1.00 0.00 H new ATOM 0 H1' DG A 8 0.342 -3.395 16.833 1.00 0.00 H new ATOM 0 H8 DG A 8 2.880 -1.862 18.616 1.00 0.00 H new ATOM 0 H1 DG A 8 1.862 1.370 13.150 1.00 0.00 H new ATOM 0 H21 DG A 8 -1.068 -0.429 13.051 1.00 0.00 H new ATOM 0 H22 DG A 8 0.001 0.739 12.268 1.00 0.00 H new TER 250 DG A 8 HETATM 251 NA NA A 101 -1.154 -6.099 3.927 1.00 0.00 NA HETATM 252 NA NA A 102 -3.806 3.459 15.441 1.00 0.00 NA HETATM 253 NA NA A 103 -0.303 -8.848 9.916 1.00 0.00 NA HETATM 254 NA NA A 104 3.875 -3.355 2.303 1.00 0.00 NA HETATM 255 NA NA A 105 -2.319 1.378 12.708 1.00 0.00 NA HETATM 256 NA NA A 106 -3.987 5.527 4.991 1.00 0.00 NA HETATM 257 NA NA A 107 -4.752 9.562 15.450 1.00 0.00 NA