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 20:sc= 0.144 USER MOD ----------------------------------------------------------------- ATOM 88 N CYS A 7 1.801 5.300 3.872 1.00 0.00 N ATOM 89 CA CYS A 7 2.076 5.080 2.454 1.00 0.00 C ATOM 90 C CYS A 7 1.004 4.188 1.837 1.00 0.00 C ATOM 91 O CYS A 7 0.095 4.668 1.161 1.00 0.00 O ATOM 92 CB CYS A 7 3.450 4.428 2.265 1.00 0.00 C ATOM 93 SG CYS A 7 4.615 5.096 3.477 1.00 0.00 S ATOM 0 HA CYS A 7 2.070 6.049 1.955 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.369 3.347 2.381 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.815 4.613 1.255 1.00 0.00 H new ATOM 0 HG CYS A 7 3.957 5.634 4.461 1.00 0.00 H new ATOM 98 N ALA A 8 1.116 2.885 2.077 1.00 0.00 N ATOM 99 CA ALA A 8 0.149 1.934 1.541 1.00 0.00 C ATOM 100 C ALA A 8 -1.257 2.269 2.027 1.00 0.00 C ATOM 101 O ALA A 8 -1.424 3.328 2.609 1.00 0.00 O ATOM 102 CB ALA A 8 0.517 0.514 1.979 1.00 0.00 C ATOM 103 OXT ALA A 8 -2.147 1.463 1.809 1.00 0.00 O ATOM 0 H ALA A 8 1.860 2.466 2.635 1.00 0.00 H new ATOM 0 HA ALA A 8 0.170 1.996 0.453 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.209 -0.191 1.575 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.511 0.264 1.607 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.512 0.456 3.067 1.00 0.00 H new