USER MOD reduce.3.24.130724 H: found=0, std=0, add=15, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 14 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 4 CYS SG : rot 180:sc= 0.182 USER MOD ----------------------------------------------------------------- ATOM 12 N PRO A 2 8.102 2.230 5.715 1.00 0.00 N ATOM 13 CA PRO A 2 7.194 2.285 4.539 1.00 0.00 C ATOM 14 C PRO A 2 6.114 3.348 4.702 1.00 0.00 C ATOM 15 O PRO A 2 5.884 4.150 3.796 1.00 0.00 O ATOM 16 CB PRO A 2 6.598 0.879 4.500 1.00 0.00 C ATOM 17 CG PRO A 2 6.568 0.430 5.928 1.00 0.00 C ATOM 18 CD PRO A 2 7.688 1.183 6.662 1.00 0.00 C ATOM 0 HA PRO A 2 7.709 2.559 3.618 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.597 0.887 4.068 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.204 0.210 3.889 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.599 0.645 6.379 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.719 -0.647 5.996 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.332 1.612 7.599 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.517 0.520 6.910 1.00 0.00 H new ATOM 26 N GLY A 3 5.464 3.369 5.862 1.00 0.00 N ATOM 27 CA GLY A 3 4.433 4.367 6.104 1.00 0.00 C ATOM 28 C GLY A 3 4.864 5.691 5.480 1.00 0.00 C ATOM 29 O GLY A 3 4.075 6.363 4.818 1.00 0.00 O ATOM 0 H GLY A 3 5.629 2.721 6.632 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.485 4.040 5.676 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.273 4.490 7.175 1.00 0.00 H new ATOM 33 N CYS A 4 6.136 6.053 5.689 1.00 0.00 N ATOM 34 CA CYS A 4 6.672 7.285 5.136 1.00 0.00 C ATOM 35 C CYS A 4 5.973 7.638 3.828 1.00 0.00 C ATOM 36 O CYS A 4 6.433 7.270 2.747 1.00 0.00 O ATOM 37 CB CYS A 4 8.176 7.133 4.891 1.00 0.00 C ATOM 38 SG CYS A 4 8.929 6.253 6.285 1.00 0.00 S ATOM 0 H CYS A 4 6.803 5.508 6.235 1.00 0.00 H new ATOM 0 HA CYS A 4 6.498 8.089 5.852 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.351 6.586 3.965 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.637 8.114 4.774 1.00 0.00 H new ATOM 0 HG CYS A 4 10.205 6.122 6.077 1.00 0.00 H new