USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=36 USER MOD reduce.3.24.130724 removed 350 hydrogens (220 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 Set 1.1: D 24 DT C7 :methyl 150:sc= -0.133 (180deg=-0.133) USER MOD Set 1.2: E 30 DT O3' : rot 180:sc= 0 USER MOD Set 2.1: A 6 DT C7 :methyl 150:sc= -0.0615 (180deg=-0.0615) USER MOD Set 2.2: B 12 DT O3' : rot 180:sc= 0 USER MOD Single : A 1 DT C7 :methyl -30:sc= -0.357 (180deg=-2.82!) USER MOD Single : A 1 DT O5' : rot -31:sc= 0.914 USER MOD Single : A 2 0UH OP2 : rot 160:sc= 0 USER MOD Single : A 3 0UH OP2 : rot 110:sc= -0.549 USER MOD Single : A 4 0UH OP2 : rot 160:sc= -0.0998 USER MOD Single : A 5 0UH OP2 : rot 150:sc= -0.48 USER MOD Single : A 6 DT O3' : rot 180:sc= 0 USER MOD Single : B 7 DT C7 :methyl -30:sc= -0.534 (180deg=-3.65!) USER MOD Single : B 7 DT O5' : rot -34:sc= 0.548 USER MOD Single : B 8 0UH OP2 : rot 15:sc= -1.12 USER MOD Single : B 9 0UH OP2 : rot 110:sc= -0.847 USER MOD Single : B 10 0UH OP2 : rot 160:sc= 0 USER MOD Single : B 11 0UH OP2 : rot 170:sc= 0 USER MOD Single : B 12 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : C 13 DT C7 :methyl -30:sc= -2.16 (180deg=-4.51!) USER MOD Single : C 13 DT O5' : rot -30:sc= 0.591 USER MOD Single : C 14 0UH OP2 : rot 160:sc= 0 USER MOD Single : C 15 0UH OP2 : rot 170:sc= 0 USER MOD Single : C 16 0UH OP2 : rot 160:sc= 0 USER MOD Single : C 17 0UH OP2 : rot 169:sc= -0.532 USER MOD Single : C 18 DT C7 :methyl -30:sc= -1.75 (180deg=-5.35!) 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