USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 96 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 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 1 DT O5' : rot -28:sc= 0.122 USER MOD Single : A 2 DT C7 :methyl -30:sc= -0.947 (180deg=-1.83) USER MOD Single : A 3 DT C7 :methyl 150:sc= -1.16 (180deg=-1.16) USER MOD Single : A 5 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 6 DT C7 :methyl -30:sc= 0 (180deg=-0.0217) USER MOD Single : A 7 DT C7 :methyl 150:sc= -0.83 (180deg=-0.83) USER MOD Single : A 8 DA O3' : rot 180:sc= 0 USER MOD 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1.00 0.00 C ATOM 0 H5' DA A 4 9.097 -5.590 10.150 1.00 0.00 H new ATOM 0 H5'' DA A 4 9.515 -5.558 11.852 1.00 0.00 H new ATOM 0 H4' DA A 4 7.411 -4.107 10.374 1.00 0.00 H new ATOM 0 H3' DA A 4 9.992 -3.290 11.723 1.00 0.00 H new ATOM 0 H2' DA A 4 8.878 -2.241 13.506 1.00 0.00 H new ATOM 0 H2'' DA A 4 8.417 -1.046 12.310 1.00 0.00 H new ATOM 0 H1' DA A 4 6.356 -2.128 11.809 1.00 0.00 H new ATOM 0 H8 DA A 4 7.249 -2.905 15.485 1.00 0.00 H new ATOM 0 H61 DA A 4 1.118 -1.555 16.018 1.00 0.00 H new ATOM 0 H62 DA A 4 2.518 -2.074 16.962 1.00 0.00 H new ATOM 0 H2 DA A 4 2.252 -1.080 11.862 1.00 0.00 H new ATOM 127 P DT A 5 8.249 -1.354 9.398 1.00 0.00 P ATOM 128 OP1 DT A 5 6.861 -1.820 9.576 1.00 0.00 O ATOM 129 OP2 DT A 5 8.669 -1.246 7.987 1.00 0.00 O ATOM 130 O5' DT A 5 8.452 0.063 10.137 1.00 0.00 O ATOM 131 C5' DT A 5 8.405 1.307 9.461 1.00 0.00 C ATOM 132 C4' DT A 5 7.045 1.568 8.791 1.00 0.00 C ATOM 133 O4' DT A 5 5.979 1.139 9.632 1.00 0.00 O ATOM 134 C3' DT A 5 6.827 3.057 8.509 1.00 0.00 C ATOM 135 O3' DT A 5 6.063 3.207 7.319 1.00 0.00 O ATOM 136 C2' DT A 5 6.060 3.485 9.762 1.00 0.00 C ATOM 137 C1' DT A 5 5.207 2.250 10.038 1.00 0.00 C ATOM 138 N1 DT A 5 4.770 2.119 11.453 1.00 0.00 N ATOM 139 C2 DT A 5 3.434 2.397 11.746 1.00 0.00 C ATOM 140 O2 DT A 5 2.647 2.882 10.938 1.00 0.00 O ATOM 141 N3 DT A 5 3.022 2.149 13.035 1.00 0.00 N ATOM 142 C4 DT A 5 3.822 1.759 14.082 1.00 0.00 C ATOM 143 O4 DT A 5 3.297 1.595 15.182 1.00 0.00 O ATOM 144 C5 DT A 5 5.233 1.581 13.732 1.00 0.00 C ATOM 145 C7 DT A 5 6.240 1.188 14.798 1.00 0.00 C ATOM 146 C6 DT A 5 5.650 1.737 12.443 1.00 0.00 C ATOM 0 H5' DT A 5 9.189 1.335 8.704 1.00 0.00 H new ATOM 0 H5'' DT A 5 8.616 2.109 10.169 1.00 0.00 H new ATOM 0 H4' DT A 5 7.053 1.010 7.855 1.00 0.00 H new ATOM 0 H3' DT A 5 7.728 3.647 8.342 1.00 0.00 H new ATOM 0 H2' DT A 5 6.728 3.715 10.592 1.00 0.00 H new ATOM 0 H2'' DT A 5 5.452 4.372 9.587 1.00 0.00 H new ATOM 0 H1' DT A 5 4.273 2.325 9.481 1.00 0.00 H new ATOM 0 H3 DT A 5 2.028 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0.00 O ATOM 194 O5' DT A 7 -0.670 6.799 10.349 1.00 0.00 O ATOM 195 C5' DT A 7 0.167 6.090 11.240 1.00 0.00 C ATOM 196 C4' DT A 7 -0.633 5.250 12.233 1.00 0.00 C ATOM 197 O4' DT A 7 0.244 4.305 12.814 1.00 0.00 O ATOM 198 C3' DT A 7 -1.234 6.120 13.334 1.00 0.00 C ATOM 199 O3' DT A 7 -2.624 5.911 13.524 1.00 0.00 O ATOM 200 C2' DT A 7 -0.442 5.698 14.563 1.00 0.00 C ATOM 201 C1' DT A 7 0.612 4.688 14.118 1.00 0.00 C ATOM 202 N1 DT A 7 2.011 5.196 14.205 1.00 0.00 N ATOM 203 C2 DT A 7 2.521 5.418 15.494 1.00 0.00 C ATOM 204 O2 DT A 7 1.880 5.232 16.523 1.00 0.00 O ATOM 205 N3 DT A 7 3.816 5.875 15.586 1.00 0.00 N ATOM 206 C4 DT A 7 4.667 6.095 14.527 1.00 0.00 C ATOM 207 O4 DT A 7 5.802 6.492 14.761 1.00 0.00 O ATOM 208 C5 DT A 7 4.094 5.801 13.216 1.00 0.00 C ATOM 209 C7 DT A 7 4.930 5.981 11.968 1.00 0.00 C ATOM 210 C6 DT A 7 2.816 5.357 13.090 1.00 0.00 C ATOM 0 H5' DT A 7 0.795 6.795 11.785 1.00 0.00 H new ATOM 0 H5'' DT A 7 0.834 5.442 10.672 1.00 0.00 H new ATOM 0 H4' DT A 7 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-5.734 1.685 12.416 1.00 0.00 C ATOM 233 C1' DA A 8 -4.401 2.354 12.244 1.00 0.00 C ATOM 234 N9 DA A 8 -3.541 2.259 13.447 1.00 0.00 N ATOM 235 C8 DA A 8 -3.795 2.248 14.802 1.00 0.00 C ATOM 236 N7 DA A 8 -2.742 1.995 15.542 1.00 0.00 N ATOM 237 C5 DA A 8 -1.726 1.794 14.600 1.00 0.00 C ATOM 238 C6 DA A 8 -0.340 1.495 14.627 1.00 0.00 C ATOM 239 N6 DA A 8 0.425 1.393 15.702 1.00 0.00 N ATOM 240 N1 DA A 8 0.342 1.388 13.484 1.00 0.00 N ATOM 241 C2 DA A 8 -0.321 1.539 12.343 1.00 0.00 C ATOM 242 N3 DA A 8 -1.592 1.805 12.158 1.00 0.00 N ATOM 243 C4 DA A 8 -2.230 1.941 13.338 1.00 0.00 C ATOM 0 H5' DA A 8 -6.531 5.166 14.195 1.00 0.00 H new ATOM 0 H5'' DA A 8 -4.870 4.611 14.264 1.00 0.00 H new ATOM 0 H4' DA A 8 -6.474 4.728 11.736 1.00 0.00 H new ATOM 0 H3' DA A 8 -6.899 2.862 13.880 1.00 0.00 H new ATOM 0 H2' DA A 8 -5.701 0.911 13.183 1.00 0.00 H new ATOM 0 H2'' DA A 8 -6.068 1.207 11.495 1.00 0.00 H new ATOM 0 HO3' DA A 8 -8.323 1.899 12.374 1.00 0.00 H new ATOM 0 H1' DA A 8 -3.805 1.844 11.487 1.00 0.00 H new ATOM 0 H8 DA A 8 -4.775 2.432 15.218 1.00 0.00 H new ATOM 0 H61 DA A 8 1.416 1.172 15.604 1.00 0.00 H new ATOM 0 H62 DA A 8 0.024 1.535 16.629 1.00 0.00 H new ATOM 0 H2 DA A 8 0.267 1.427 11.444 1.00 0.00 H new TER 256 DA A 8 HETATM 257 NA NA A 101 6.584 -2.056 7.341 1.00 0.00 NA HETATM 258 NA NA A 102 3.615 4.407 4.675 1.00 0.00 NA HETATM 259 NA NA A 103 -3.677 4.588 9.787 1.00 0.00 NA HETATM 260 NA NA A 104 7.751 -8.895 12.250 1.00 0.00 NA HETATM 261 NA NA A 105 -2.758 8.147 10.490 1.00 0.00 NA HETATM 262 NA NA A 106 -4.531 -6.375 5.653 1.00 0.00 NA HETATM 263 NA NA A 107 4.985 -6.408 7.651 1.00 0.00 NA