USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=3 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= -0.0132 (180deg=-0.125) USER MOD Single : A 3 DT C7 :methyl 150:sc= -0.0555 (180deg=-0.0555) USER MOD Single : A 5 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 6 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 7 DT C7 :methyl 150:sc= -0.299 (180deg=-0.299) USER MOD Single : A 8 DA O3' : rot 180:sc= 0 USER MOD 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C2' DA A 8 -6.038 1.723 12.253 1.00 0.00 C ATOM 233 C1' DA A 8 -4.630 2.210 12.158 1.00 0.00 C ATOM 234 N9 DA A 8 -3.870 2.103 13.420 1.00 0.00 N ATOM 235 C8 DA A 8 -4.202 2.113 14.758 1.00 0.00 C ATOM 236 N7 DA A 8 -3.173 1.986 15.559 1.00 0.00 N ATOM 237 C5 DA A 8 -2.098 1.819 14.675 1.00 0.00 C ATOM 238 C6 DA A 8 -0.700 1.623 14.770 1.00 0.00 C ATOM 239 N6 DA A 8 0.010 1.630 15.882 1.00 0.00 N ATOM 240 N1 DA A 8 0.031 1.457 13.661 1.00 0.00 N ATOM 241 C2 DA A 8 -0.591 1.488 12.492 1.00 0.00 C ATOM 242 N3 DA A 8 -1.860 1.678 12.244 1.00 0.00 N ATOM 243 C4 DA A 8 -2.548 1.849 13.389 1.00 0.00 C ATOM 0 H5' DA A 8 -6.404 5.212 14.028 1.00 0.00 H new ATOM 0 H5'' DA A 8 -4.818 4.470 14.099 1.00 0.00 H new ATOM 0 H4' DA A 8 -6.305 4.857 11.529 1.00 0.00 H new ATOM 0 H3' DA A 8 -7.125 3.071 13.626 1.00 0.00 H new ATOM 0 H2' DA A 8 -6.154 0.967 13.030 1.00 0.00 H new ATOM 0 H2'' DA A 8 -6.376 1.275 11.319 1.00 0.00 H new ATOM 0 HO3' DA A 8 -8.573 2.296 12.045 1.00 0.00 H new ATOM 0 H1' DA A 8 -4.066 1.572 11.478 1.00 0.00 H new ATOM 0 H8 DA A 8 -5.217 2.216 15.113 1.00 0.00 H new ATOM 0 H61 DA A 8 1.018 1.478 15.844 1.00 0.00 H new ATOM 0 H62 DA A 8 -0.449 1.787 16.779 1.00 0.00 H new ATOM 0 H2 DA A 8 0.036 1.336 11.626 1.00 0.00 H new TER 256 DA A 8 HETATM 257 NA NA A 101 7.361 -5.192 13.149 1.00 0.00 NA HETATM 258 NA NA A 102 -2.772 4.412 9.720 1.00 0.00 NA HETATM 259 NA NA A 103 -1.850 -7.285 8.236 1.00 0.00 NA HETATM 260 NA NA A 104 3.880 4.180 4.685 1.00 0.00 NA HETATM 261 NA NA A 105 -2.743 8.103 10.443 1.00 0.00 NA HETATM 262 NA NA A 106 9.886 -0.622 6.897 1.00 0.00 NA HETATM 263 NA NA A 107 4.596 -7.948 8.372 1.00 0.00 NA