USER MOD reduce.3.24.130724 H: found=0, std=0, add=9, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 9 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 7 CYS SG : rot 25:sc= 0.173 USER MOD ----------------------------------------------------------------- ATOM 88 N CYS A 7 2.216 5.095 3.635 1.00 0.00 N ATOM 89 CA CYS A 7 2.762 6.146 2.783 1.00 0.00 C ATOM 90 C CYS A 7 2.123 6.093 1.399 1.00 0.00 C ATOM 91 O CYS A 7 1.876 7.126 0.777 1.00 0.00 O ATOM 92 CB CYS A 7 4.279 5.980 2.654 1.00 0.00 C ATOM 93 SG CYS A 7 4.958 5.404 4.229 1.00 0.00 S ATOM 0 HA CYS A 7 2.541 7.111 3.239 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.512 5.267 1.863 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.737 6.928 2.373 1.00 0.00 H new ATOM 0 HG CYS A 7 4.033 4.784 4.900 1.00 0.00 H new ATOM 98 N ALA A 8 1.855 4.880 0.922 1.00 0.00 N ATOM 99 CA ALA A 8 1.241 4.704 -0.389 1.00 0.00 C ATOM 100 C ALA A 8 -0.198 5.208 -0.376 1.00 0.00 C ATOM 101 O ALA A 8 -1.043 4.543 -0.953 1.00 0.00 O ATOM 102 CB ALA A 8 1.262 3.226 -0.784 1.00 0.00 C ATOM 103 OXT ALA A 8 -0.435 6.251 0.212 1.00 0.00 O ATOM 0 H ALA A 8 2.052 4.012 1.420 1.00 0.00 H new ATOM 0 HA ALA A 8 1.812 5.281 -1.117 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.801 3.105 -1.764 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.293 2.874 -0.821 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.707 2.645 -0.048 1.00 0.00 H new