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 180:sc= 0 USER MOD Single : A 2 DT C7 :methyl -30:sc= -1.04 (180deg=-1.93) USER MOD Single : A 3 DT C7 :methyl 150:sc= 0 (180deg=0) 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=-1.29) USER MOD Single : A 7 DT C7 :methyl 150:sc= -1.04 (180deg=-1.04) USER MOD Single : A 8 DA O3' : rot 180:sc= 0 USER MOD 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9.578 1.00 0.00 O ATOM 194 O5' DT A 7 -0.949 4.982 10.062 1.00 0.00 O ATOM 195 C5' DT A 7 0.096 4.911 11.012 1.00 0.00 C ATOM 196 C4' DT A 7 -0.430 4.363 12.325 1.00 0.00 C ATOM 197 O4' DT A 7 0.600 3.564 12.872 1.00 0.00 O ATOM 198 C3' DT A 7 -0.852 5.433 13.332 1.00 0.00 C ATOM 199 O3' DT A 7 -2.254 5.462 13.545 1.00 0.00 O ATOM 200 C2' DT A 7 -0.165 4.946 14.601 1.00 0.00 C ATOM 201 C1' DT A 7 0.940 3.987 14.170 1.00 0.00 C ATOM 202 N1 DT A 7 2.311 4.575 14.216 1.00 0.00 N ATOM 203 C2 DT A 7 2.899 4.678 15.483 1.00 0.00 C ATOM 204 O2 DT A 7 2.328 4.377 16.525 1.00 0.00 O ATOM 205 N3 DT A 7 4.191 5.148 15.537 1.00 0.00 N ATOM 206 C4 DT A 7 4.945 5.553 14.460 1.00 0.00 C ATOM 207 O4 DT A 7 6.086 5.952 14.662 1.00 0.00 O ATOM 208 C5 DT A 7 4.272 5.442 13.168 1.00 0.00 C ATOM 209 C7 DT A 7 4.985 5.893 11.908 1.00 0.00 C ATOM 210 C6 DT A 7 3.013 4.937 13.077 1.00 0.00 C ATOM 0 H5' DT A 7 0.524 5.901 11.168 1.00 0.00 H new ATOM 0 H5'' DT A 7 0.896 4.273 10.637 1.00 0.00 H new ATOM 0 H4' DT A 7 -1.340 3.799 12.120 1.00 0.00 H new ATOM 0 H3' DT A 7 -0.589 6.439 13.005 1.00 0.00 H new ATOM 0 H2' DT A 7 0.249 5.784 15.161 1.00 0.00 H new ATOM 0 H2'' DT A 7 -0.877 4.445 15.257 1.00 0.00 H new ATOM 0 H1' DT A 7 0.995 3.155 14.872 1.00 0.00 H new ATOM 0 H3 DT A 7 4.628 5.201 16.457 1.00 0.00 H new ATOM 0 H71 DT A 7 4.638 5.300 11.062 1.00 0.00 H new ATOM 0 H72 DT A 7 4.770 6.946 11.726 1.00 0.00 H new ATOM 0 H73 DT A 7 6.060 5.758 12.030 1.00 0.00 H new ATOM 0 H6 DT A 7 2.555 4.817 12.106 1.00 0.00 H new ATOM 223 P DA A 8 -3.214 6.512 12.794 1.00 0.00 P ATOM 224 OP1 DA A 8 -3.292 6.176 11.359 1.00 0.00 O ATOM 225 OP2 DA A 8 -2.696 7.869 13.054 1.00 0.00 O ATOM 226 O5' DA A 8 -4.676 6.334 13.451 1.00 0.00 O ATOM 227 C5' DA A 8 -5.275 5.065 13.707 1.00 0.00 C ATOM 228 C4' DA A 8 -5.625 4.229 12.457 1.00 0.00 C ATOM 229 O4' DA A 8 -4.468 3.657 11.859 1.00 0.00 O ATOM 230 C3' DA A 8 -6.569 3.045 12.773 1.00 0.00 C ATOM 231 O3' DA A 8 -7.787 3.140 12.058 1.00 0.00 O ATOM 232 C2' DA A 8 -5.820 1.797 12.298 1.00 0.00 C ATOM 233 C1' DA A 8 -4.405 2.280 12.170 1.00 0.00 C ATOM 234 N9 DA A 8 -3.600 1.979 13.374 1.00 0.00 N ATOM 235 C8 DA A 8 -3.873 1.989 14.725 1.00 0.00 C ATOM 236 N7 DA A 8 -2.861 1.635 15.475 1.00 0.00 N ATOM 237 C5 DA A 8 -1.865 1.326 14.541 1.00 0.00 C ATOM 238 C6 DA A 8 -0.506 0.934 14.588 1.00 0.00 C ATOM 239 N6 DA A 8 0.216 0.826 15.689 1.00 0.00 N ATOM 240 N1 DA A 8 0.180 0.751 13.453 1.00 0.00 N ATOM 241 C2 DA A 8 -0.461 0.913 12.300 1.00 0.00 C ATOM 242 N3 DA A 8 -1.710 1.270 12.102 1.00 0.00 N ATOM 243 C4 DA A 8 -2.344 1.480 13.273 1.00 0.00 C ATOM 0 H5' DA A 8 -6.187 5.223 14.283 1.00 0.00 H new ATOM 0 H5'' DA A 8 -4.599 4.484 14.333 1.00 0.00 H new ATOM 0 H4' DA A 8 -6.111 4.937 11.786 1.00 0.00 H new ATOM 0 H3' DA A 8 -6.818 3.027 13.834 1.00 0.00 H new ATOM 0 H2' DA A 8 -5.904 0.979 13.014 1.00 0.00 H new ATOM 0 H2'' DA A 8 -6.209 1.430 11.348 1.00 0.00 H new ATOM 0 HO3' DA A 8 -8.358 2.375 12.281 1.00 0.00 H new ATOM 0 H1' DA A 8 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