USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 118 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 DA O5' : rot 180:sc= -0.113 USER MOD Single : A 2 DT C7 :methyl 150:sc= -0.564 (180deg=-0.564) USER MOD Single : A 3 DT C7 :methyl -30:sc= -1.43 (180deg=-2.21) USER MOD Single : A 5 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 7 DT C7 :methyl -30:sc= 0 (180deg=-0.0773) USER MOD Single : A 8 DT C7 :methyl -30:sc= 0 (180deg=-0.773) USER MOD Single : A 10 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 10 DT O3' : rot 180:sc= 0 USER MOD 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0.00 H new ATOM 0 H3 DT A 2 -0.152 1.055 16.255 1.00 0.00 H new ATOM 0 H71 DT A 2 -4.987 1.189 18.688 1.00 0.00 H new ATOM 0 H72 DT A 2 -4.118 -0.337 18.977 1.00 0.00 H new ATOM 0 H73 DT A 2 -3.467 1.192 19.614 1.00 0.00 H new ATOM 0 H6 DT A 2 -4.954 0.915 16.289 1.00 0.00 H new ATOM 63 P DT A 3 -7.324 -0.435 11.095 1.00 0.00 P ATOM 64 OP1 DT A 3 -7.665 -0.203 9.676 1.00 0.00 O ATOM 65 OP2 DT A 3 -8.382 -0.300 12.127 1.00 0.00 O ATOM 66 O5' DT A 3 -6.724 -1.955 11.092 1.00 0.00 O ATOM 67 C5' DT A 3 -5.688 -2.444 11.949 1.00 0.00 C ATOM 68 C4' DT A 3 -4.314 -2.459 11.232 1.00 0.00 C ATOM 69 O4' DT A 3 -4.320 -1.582 10.111 1.00 0.00 O ATOM 70 C3' DT A 3 -3.027 -2.172 12.058 1.00 0.00 C ATOM 71 O3' DT A 3 -2.229 -3.353 12.061 1.00 0.00 O ATOM 72 C2' DT A 3 -2.375 -1.051 11.238 1.00 0.00 C ATOM 73 C1' DT A 3 -2.990 -1.212 9.851 1.00 0.00 C ATOM 74 N1 DT A 3 -2.942 0.009 9.006 1.00 0.00 N ATOM 75 C2 DT A 3 -2.732 -0.128 7.631 1.00 0.00 C ATOM 76 O2 DT A 3 -2.700 -1.214 7.063 1.00 0.00 O ATOM 77 N3 DT A 3 -2.595 1.042 6.904 1.00 0.00 N ATOM 78 C4 DT A 3 -2.713 2.325 7.412 1.00 0.00 C ATOM 79 O4 DT A 3 -2.619 3.284 6.655 1.00 0.00 O ATOM 80 C5 DT A 3 -2.951 2.386 8.848 1.00 0.00 C ATOM 81 C7 DT A 3 -3.056 3.717 9.556 1.00 0.00 C ATOM 82 C6 DT A 3 -3.064 1.251 9.575 1.00 0.00 C ATOM 0 H5' DT A 3 -5.936 -3.452 12.282 1.00 0.00 H new ATOM 0 H5'' DT A 3 -5.627 -1.819 12.840 1.00 0.00 H new ATOM 0 H4' DT A 3 -4.231 -3.512 10.964 1.00 0.00 H new ATOM 0 H3' DT A 3 -3.182 -1.895 13.101 1.00 0.00 H new ATOM 0 H2' DT A 3 -2.590 -0.069 11.660 1.00 0.00 H new ATOM 0 H2'' DT A 3 -1.290 -1.155 11.209 1.00 0.00 H new ATOM 0 H1' DT A 3 -2.426 -1.944 9.272 1.00 0.00 H new ATOM 0 H3 DT A 3 -2.390 0.951 5.909 1.00 0.00 H new ATOM 0 H71 DT A 3 -2.442 4.454 9.038 1.00 0.00 H new ATOM 0 H72 DT A 3 -4.095 4.047 9.558 1.00 0.00 H new ATOM 0 H73 DT A 3 -2.707 3.611 10.583 1.00 0.00 H new ATOM 0 H6 DT A 3 -3.256 1.325 10.635 1.00 0.00 H new ATOM 95 P DC A 4 -0.620 -3.377 12.254 1.00 0.00 P ATOM 96 OP1 DC A 4 0.042 -3.248 10.938 1.00 0.00 O ATOM 97 OP2 DC A 4 -0.291 -4.587 13.027 1.00 0.00 O ATOM 98 O5' DC A 4 -0.284 -2.049 13.134 1.00 0.00 O ATOM 99 C5' DC A 4 1.003 -1.457 13.299 1.00 0.00 C ATOM 100 C4' DC A 4 1.728 -1.829 14.608 1.00 0.00 C ATOM 101 O4' DC A 4 1.000 -1.387 15.747 1.00 0.00 O ATOM 102 C3' DC A 4 2.053 -3.316 14.780 1.00 0.00 C ATOM 103 O3' DC A 4 3.431 -3.568 14.653 1.00 0.00 O ATOM 104 C2' DC A 4 1.526 -3.682 16.167 1.00 0.00 C ATOM 105 C1' DC A 4 0.830 -2.426 16.705 1.00 0.00 C ATOM 106 N1 DC A 4 -0.635 -2.604 16.960 1.00 0.00 N ATOM 107 C2 DC A 4 -1.143 -2.494 18.260 1.00 0.00 C ATOM 108 O2 DC A 4 -0.388 -2.455 19.227 1.00 0.00 O ATOM 109 N3 DC A 4 -2.495 -2.444 18.440 1.00 0.00 N ATOM 110 C4 DC A 4 -3.312 -2.474 17.391 1.00 0.00 C ATOM 111 N4 DC A 4 -4.601 -2.414 17.651 1.00 0.00 N ATOM 112 C5 DC A 4 -2.842 -2.607 16.048 1.00 0.00 C ATOM 113 C6 DC A 4 -1.504 -2.732 15.910 1.00 0.00 C ATOM 0 H5' DC A 4 0.896 -0.373 13.256 1.00 0.00 H new ATOM 0 H5'' DC A 4 1.631 -1.749 12.458 1.00 0.00 H new ATOM 0 H4' DC A 4 2.683 -1.310 14.528 1.00 0.00 H new ATOM 0 H3' DC A 4 1.588 -3.924 14.004 1.00 0.00 H new ATOM 0 H2' DC A 4 0.830 -4.519 16.111 1.00 0.00 H new ATOM 0 H2'' DC A 4 2.340 -3.988 16.824 1.00 0.00 H new ATOM 0 H1' DC A 4 1.286 -2.192 17.667 1.00 0.00 H new ATOM 0 H41 DC A 4 -5.277 -2.433 16.887 1.00 0.00 H new ATOM 0 H42 DC A 4 -4.924 -2.349 18.616 1.00 0.00 H new ATOM 0 H5 DC A 4 -3.511 -2.608 15.200 1.00 0.00 H new ATOM 0 H6 DC A 4 -1.103 -2.942 14.930 1.00 0.00 H new ATOM 125 P DT A 5 4.171 -3.521 13.216 1.00 0.00 P ATOM 126 OP1 DT A 5 4.205 -2.135 12.703 1.00 0.00 O ATOM 127 OP2 DT A 5 3.608 -4.593 12.363 1.00 0.00 O ATOM 128 O5' DT A 5 5.682 -3.875 13.595 1.00 0.00 O ATOM 129 C5' DT A 5 6.197 -3.438 14.838 1.00 0.00 C ATOM 130 C4' DT A 5 7.513 -2.692 14.703 1.00 0.00 C ATOM 131 O4' DT A 5 7.771 -1.925 15.867 1.00 0.00 O ATOM 132 C3' DT A 5 8.715 -3.591 14.509 1.00 0.00 C ATOM 133 O3' DT A 5 9.795 -2.898 13.892 1.00 0.00 O ATOM 134 C2' DT A 5 9.029 -3.917 15.973 1.00 0.00 C ATOM 135 C1' DT A 5 8.530 -2.706 16.775 1.00 0.00 C ATOM 136 N1 DT A 5 7.731 -2.937 18.026 1.00 0.00 N ATOM 137 C2 DT A 5 7.952 -2.044 19.086 1.00 0.00 C ATOM 138 O2 DT A 5 8.844 -1.201 19.091 1.00 0.00 O ATOM 139 N3 DT A 5 7.110 -2.135 20.177 1.00 0.00 N ATOM 140 C4 DT A 5 6.055 -3.014 20.315 1.00 0.00 C ATOM 141 O4 DT A 5 5.377 -2.971 21.336 1.00 0.00 O ATOM 142 C5 DT A 5 5.881 -3.928 19.192 1.00 0.00 C ATOM 143 C7 DT A 5 4.735 -4.929 19.198 1.00 0.00 C ATOM 144 C6 DT A 5 6.719 -3.880 18.122 1.00 0.00 C ATOM 0 H5' DT A 5 6.339 -4.300 15.490 1.00 0.00 H new ATOM 0 H5'' DT A 5 5.466 -2.790 15.321 1.00 0.00 H new ATOM 0 H4' DT A 5 7.388 -2.073 13.814 1.00 0.00 H new ATOM 0 H3' DT A 5 8.547 -4.453 13.863 1.00 0.00 H new ATOM 0 H2' DT A 5 8.527 -4.831 16.289 1.00 0.00 H new ATOM 0 H2'' DT A 5 10.098 -4.073 16.121 1.00 0.00 H new ATOM 0 H1' DT A 5 9.427 -2.233 17.174 1.00 0.00 H new ATOM 0 H3 DT A 5 7.284 -1.494 20.951 1.00 0.00 H new ATOM 0 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1.682 16.472 1.00 0.00 C ATOM 173 N6 DA A 6 1.854 1.632 17.744 1.00 0.00 N ATOM 174 N1 DA A 6 1.341 2.182 15.620 1.00 0.00 N ATOM 175 C2 DA A 6 1.629 2.212 14.323 1.00 0.00 C ATOM 176 N3 DA A 6 2.746 1.814 13.724 1.00 0.00 N ATOM 177 C4 DA A 6 3.642 1.325 14.622 1.00 0.00 C ATOM 0 H5' DA A 6 9.542 1.134 13.404 1.00 0.00 H new ATOM 0 H5'' DA A 6 8.800 -0.246 14.190 1.00 0.00 H new ATOM 0 H4' DA A 6 7.967 -0.157 11.483 1.00 0.00 H new ATOM 0 H3' DA A 6 8.255 2.575 12.149 1.00 0.00 H new ATOM 0 H2' DA A 6 6.427 2.704 13.605 1.00 0.00 H new ATOM 0 H2'' DA A 6 5.538 2.743 12.094 1.00 0.00 H new ATOM 0 H1' DA A 6 4.821 0.540 12.301 1.00 0.00 H new ATOM 0 H8 DA A 6 6.386 0.043 15.687 1.00 0.00 H new ATOM 0 H61 DA A 6 0.937 1.989 18.014 1.00 0.00 H new ATOM 0 H62 DA A 6 2.476 1.237 18.449 1.00 0.00 H new ATOM 0 H2 DA A 6 0.860 2.609 13.676 1.00 0.00 H new ATOM 189 P DT A 7 6.342 1.225 9.519 1.00 0.00 P ATOM 190 OP1 DT A 7 5.951 -0.111 10.036 1.00 0.00 O ATOM 191 OP2 DT A 7 6.704 1.401 8.092 1.00 0.00 O ATOM 192 O5' DT A 7 5.155 2.255 9.726 1.00 0.00 O ATOM 193 C5' DT A 7 5.405 3.639 9.546 1.00 0.00 C ATOM 194 C4' DT A 7 4.147 4.417 9.871 1.00 0.00 C ATOM 195 O4' DT A 7 3.669 4.106 11.150 1.00 0.00 O ATOM 196 C3' DT A 7 4.433 5.913 9.907 1.00 0.00 C ATOM 197 O3' DT A 7 4.680 6.548 8.642 1.00 0.00 O ATOM 198 C2' DT A 7 3.246 6.400 10.745 1.00 0.00 C ATOM 199 C1' DT A 7 2.801 5.145 11.521 1.00 0.00 C ATOM 200 N1 DT A 7 2.817 5.262 13.005 1.00 0.00 N ATOM 201 C2 DT A 7 1.580 5.455 13.626 1.00 0.00 C ATOM 202 O2 DT A 7 0.523 5.557 13.008 1.00 0.00 O ATOM 203 N3 DT A 7 1.578 5.481 15.002 1.00 0.00 N ATOM 204 C4 DT A 7 2.660 5.231 15.820 1.00 0.00 C ATOM 205 O4 DT A 7 2.484 5.186 17.035 1.00 0.00 O ATOM 206 C5 DT A 7 3.915 4.996 15.111 1.00 0.00 C ATOM 207 C7 DT A 7 5.175 4.684 15.898 1.00 0.00 C ATOM 208 C6 DT A 7 3.960 5.015 13.751 1.00 0.00 C ATOM 0 H5' DT A 7 5.713 3.835 8.519 1.00 0.00 H new ATOM 0 H5'' DT A 7 6.223 3.960 10.191 1.00 0.00 H new ATOM 0 H4' DT A 7 3.424 4.154 9.099 1.00 0.00 H new ATOM 0 H3' DT A 7 5.395 6.183 10.342 1.00 0.00 H new ATOM 0 H2' DT A 7 3.537 7.205 11.420 1.00 0.00 H new ATOM 0 H2'' DT A 7 2.444 6.786 10.116 1.00 0.00 H new ATOM 0 H1' DT A 7 1.757 4.971 11.260 1.00 0.00 H new ATOM 0 H3 DT A 7 0.694 5.706 15.459 1.00 0.00 H new ATOM 0 H71 DT A 7 5.126 5.171 16.872 1.00 0.00 H new ATOM 0 H72 DT A 7 5.260 3.606 16.036 1.00 0.00 H new ATOM 0 H73 DT A 7 6.045 5.050 15.353 1.00 0.00 H new ATOM 0 H6 DT A 7 4.898 4.835 13.246 1.00 0.00 H new ATOM 221 P DT A 8 3.984 6.165 7.222 1.00 0.00 P ATOM 222 OP1 DT A 8 4.001 4.697 6.992 1.00 0.00 O ATOM 223 OP2 DT A 8 4.476 7.043 6.140 1.00 0.00 O ATOM 224 O5' DT A 8 2.473 6.649 7.427 1.00 0.00 O ATOM 225 C5' DT A 8 2.141 8.031 7.592 1.00 0.00 C ATOM 226 C4' DT A 8 0.712 8.396 7.138 1.00 0.00 C ATOM 227 O4' DT A 8 0.387 7.473 6.110 1.00 0.00 O ATOM 228 C3' DT A 8 -0.364 8.227 8.216 1.00 0.00 C ATOM 229 O3' DT A 8 -1.562 8.931 7.926 1.00 0.00 O ATOM 230 C2' DT A 8 -0.619 6.736 8.133 1.00 0.00 C ATOM 231 C1' DT A 8 -0.463 6.453 6.629 1.00 0.00 C ATOM 232 N1 DT A 8 0.045 5.087 6.281 1.00 0.00 N ATOM 233 C2 DT A 8 -0.422 4.557 5.069 1.00 0.00 C ATOM 234 O2 DT A 8 -0.972 5.234 4.206 1.00 0.00 O ATOM 235 N3 DT A 8 -0.178 3.221 4.824 1.00 0.00 N ATOM 236 C4 DT A 8 0.399 2.331 5.706 1.00 0.00 C ATOM 237 O4 DT A 8 0.487 1.151 5.382 1.00 0.00 O ATOM 238 C5 DT A 8 0.833 2.924 6.967 1.00 0.00 C ATOM 239 C7 DT A 8 1.456 2.044 8.038 1.00 0.00 C ATOM 240 C6 DT A 8 0.653 4.251 7.209 1.00 0.00 C ATOM 0 H5' DT A 8 2.854 8.634 7.030 1.00 0.00 H new ATOM 0 H5'' DT A 8 2.256 8.298 8.643 1.00 0.00 H new ATOM 0 H4' DT A 8 0.717 9.447 6.850 1.00 0.00 H new ATOM 0 H3' DT A 8 -0.051 8.609 9.188 1.00 0.00 H new ATOM 0 H2' DT A 8 0.096 6.169 8.729 1.00 0.00 H new ATOM 0 H2'' DT A 8 -1.614 6.474 8.494 1.00 0.00 H new ATOM 0 H1' DT A 8 -1.454 6.467 6.176 1.00 0.00 H new ATOM 0 H3 DT A 8 -0.448 2.859 3.909 1.00 0.00 H new ATOM 0 H71 DT A 8 1.043 1.038 7.967 1.00 0.00 H new ATOM 0 H72 DT A 8 2.536 2.005 7.894 1.00 0.00 H new ATOM 0 H73 DT A 8 1.236 2.458 9.022 1.00 0.00 H new ATOM 0 H6 DT A 8 0.992 4.665 8.147 1.00 0.00 H new ATOM 253 P DC A 9 -2.646 9.256 9.078 1.00 0.00 P ATOM 254 OP1 DC A 9 -4.003 9.220 8.498 1.00 0.00 O ATOM 255 OP2 DC A 9 -2.279 10.509 9.765 1.00 0.00 O ATOM 256 O5' DC A 9 -2.516 8.070 10.169 1.00 0.00 O ATOM 257 C5' DC A 9 -3.513 7.085 10.407 1.00 0.00 C ATOM 258 C4' DC A 9 -4.152 7.230 11.795 1.00 0.00 C ATOM 259 O4' DC A 9 -3.203 6.856 12.779 1.00 0.00 O ATOM 260 C3' DC A 9 -4.604 8.665 12.069 1.00 0.00 C ATOM 261 O3' DC A 9 -5.943 8.728 12.523 1.00 0.00 O ATOM 262 C2' DC A 9 -3.593 9.179 13.083 1.00 0.00 C ATOM 263 C1' DC A 9 -3.024 7.905 13.713 1.00 0.00 C ATOM 264 N1 DC A 9 -1.582 8.089 14.015 1.00 0.00 N ATOM 265 C2 DC A 9 -1.152 8.190 15.345 1.00 0.00 C ATOM 266 O2 DC A 9 -1.926 7.978 16.274 1.00 0.00 O ATOM 267 N3 DC A 9 0.139 8.539 15.605 1.00 0.00 N ATOM 268 C4 DC A 9 0.964 8.795 14.599 1.00 0.00 C ATOM 269 N4 DC A 9 2.201 9.116 14.911 1.00 0.00 N ATOM 270 C5 DC A 9 0.563 8.700 13.232 1.00 0.00 C ATOM 271 C6 DC A 9 -0.708 8.320 12.985 1.00 0.00 C ATOM 0 H5' DC A 9 -3.071 6.093 10.314 1.00 0.00 H new ATOM 0 H5'' DC A 9 -4.287 7.162 9.643 1.00 0.00 H new ATOM 0 H4' DC A 9 -5.030 6.585 11.829 1.00 0.00 H new ATOM 0 H3' DC A 9 -4.620 9.283 11.171 1.00 0.00 H new ATOM 0 H2' DC A 9 -2.813 9.771 12.605 1.00 0.00 H new ATOM 0 H2'' DC A 9 -4.065 9.818 13.830 1.00 0.00 H new ATOM 0 H1' DC A 9 -3.534 7.673 14.648 1.00 0.00 H new ATOM 0 H41 DC A 9 2.876 9.322 14.174 1.00 0.00 H new ATOM 0 H42 DC A 9 2.485 9.159 15.890 1.00 0.00 H new ATOM 0 H5 DC A 9 1.249 8.923 12.428 1.00 0.00 H new ATOM 0 H6 DC A 9 -1.040 8.197 11.965 1.00 0.00 H new ATOM 283 P DT A 10 -6.884 9.985 12.142 1.00 0.00 P ATOM 284 OP1 DT A 10 -8.150 9.357 11.711 1.00 0.00 O ATOM 285 OP2 DT A 10 -6.153 10.903 11.234 1.00 0.00 O ATOM 286 O5' DT A 10 -7.096 10.695 13.575 1.00 0.00 O ATOM 287 C5' DT A 10 -8.376 11.038 14.100 1.00 0.00 C ATOM 288 C4' DT A 10 -9.281 9.825 14.403 1.00 0.00 C ATOM 289 O4' DT A 10 -8.529 8.761 14.986 1.00 0.00 O ATOM 290 C3' DT A 10 -10.406 10.165 15.382 1.00 0.00 C ATOM 291 O3' DT A 10 -11.524 9.325 15.157 1.00 0.00 O ATOM 292 C2' DT A 10 -9.760 9.846 16.721 1.00 0.00 C ATOM 293 C1' DT A 10 -8.811 8.691 16.380 1.00 0.00 C ATOM 294 N1 DT A 10 -7.588 8.758 17.224 1.00 0.00 N ATOM 295 C2 DT A 10 -7.635 8.145 18.481 1.00 0.00 C ATOM 296 O2 DT A 10 -8.638 7.591 18.924 1.00 0.00 O ATOM 297 N3 DT A 10 -6.489 8.210 19.247 1.00 0.00 N ATOM 298 C4 DT A 10 -5.342 8.911 18.927 1.00 0.00 C ATOM 299 O4 DT A 10 -4.416 8.919 19.731 1.00 0.00 O ATOM 300 C5 DT A 10 -5.394 9.606 17.642 1.00 0.00 C ATOM 301 C7 DT A 10 -4.224 10.462 17.196 1.00 0.00 C ATOM 302 C6 DT A 10 -6.492 9.505 16.845 1.00 0.00 C ATOM 0 H5' DT A 10 -8.885 11.689 13.389 1.00 0.00 H new ATOM 0 H5'' DT A 10 -8.239 11.612 15.016 1.00 0.00 H new ATOM 0 H4' DT A 10 -9.706 9.529 13.444 1.00 0.00 H new ATOM 0 H3' DT A 10 -10.776 11.187 15.301 1.00 0.00 H new ATOM 0 H2' DT A 10 -9.223 10.704 17.124 1.00 0.00 H new ATOM 0 H2'' DT A 10 -10.500 9.554 17.467 1.00 0.00 H new ATOM 0 HO3' DT A 10 -12.236 9.552 15.791 1.00 0.00 H new ATOM 0 H1' DT A 10 -9.268 7.725 16.596 1.00 0.00 H new ATOM 0 H3 DT A 10 -6.489 7.695 20.127 1.00 0.00 H new ATOM 0 H71 DT A 10 -4.164 10.458 16.108 1.00 0.00 H new ATOM 0 H72 DT A 10 -4.366 11.484 17.548 1.00 0.00 H new ATOM 0 H73 DT A 10 -3.300 10.060 17.612 1.00 0.00 H new ATOM 0 H6 DT A 10 -6.506 10.020 15.896 1.00 0.00 H new TER 316 DT A 10 HETATM 317 NA NA A 101 5.082 2.608 6.922 1.00 0.00 NA HETATM 318 NA NA A 102 -6.241 -1.592 8.654 1.00 0.00 NA HETATM 319 NA NA A 103 9.684 -3.532 9.899 1.00 0.00 NA HETATM 320 NA NA A 104 -8.068 7.451 12.942 1.00 0.00 NA HETATM 321 NA NA A 105 -4.588 11.152 9.658 1.00 0.00 NA HETATM 322 NA NA A 106 -9.533 1.428 13.019 1.00 0.00 NA HETATM 323 NA NA A 107 6.115 -1.857 11.485 1.00 0.00 NA HETATM 324 NA NA A 108 1.558 -4.918 11.537 1.00 0.00 NA HETATM 325 NA NA A 109 2.517 7.171 4.951 1.00 0.00 NA