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 24:sc= 0.0805 USER MOD ----------------------------------------------------------------- ATOM 88 N CYS A 7 1.491 5.000 3.739 1.00 0.00 N ATOM 89 CA CYS A 7 2.023 5.543 2.494 1.00 0.00 C ATOM 90 C CYS A 7 0.999 5.404 1.373 1.00 0.00 C ATOM 91 O CYS A 7 0.788 6.332 0.593 1.00 0.00 O ATOM 92 CB CYS A 7 3.309 4.804 2.117 1.00 0.00 C ATOM 93 SG CYS A 7 4.362 4.649 3.577 1.00 0.00 S ATOM 0 HA CYS A 7 2.242 6.601 2.637 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.071 3.817 1.720 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.836 5.345 1.331 1.00 0.00 H new ATOM 0 HG CYS A 7 3.631 4.723 4.649 1.00 0.00 H new ATOM 98 N ALA A 8 0.360 4.240 1.304 1.00 0.00 N ATOM 99 CA ALA A 8 -0.647 3.991 0.279 1.00 0.00 C ATOM 100 C ALA A 8 -2.028 4.395 0.782 1.00 0.00 C ATOM 101 O ALA A 8 -2.673 3.571 1.411 1.00 0.00 O ATOM 102 CB ALA A 8 -0.653 2.508 -0.102 1.00 0.00 C ATOM 103 OXT ALA A 8 -2.422 5.523 0.534 1.00 0.00 O ATOM 0 H ALA A 8 0.520 3.460 1.941 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.401 4.588 -0.599 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.408 2.332 -0.868 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.327 2.227 -0.488 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.882 1.907 0.778 1.00 0.00 H new