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= 0.197 USER MOD ----------------------------------------------------------------- ATOM 12 N PRO A 2 8.281 2.284 5.733 1.00 0.00 N ATOM 13 CA PRO A 2 7.271 2.209 4.647 1.00 0.00 C ATOM 14 C PRO A 2 6.122 3.187 4.864 1.00 0.00 C ATOM 15 O PRO A 2 5.747 3.924 3.952 1.00 0.00 O ATOM 16 CB PRO A 2 6.796 0.759 4.719 1.00 0.00 C ATOM 17 CG PRO A 2 6.933 0.377 6.158 1.00 0.00 C ATOM 18 CD PRO A 2 8.042 1.256 6.757 1.00 0.00 C ATOM 0 HA PRO A 2 7.678 2.481 3.673 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.764 0.665 4.382 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.399 0.114 4.080 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.993 0.529 6.688 1.00 0.00 H new ATOM 0 HG3 PRO A 2 7.185 -0.679 6.254 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.731 1.700 7.702 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.944 0.677 6.958 1.00 0.00 H new ATOM 26 N GLY A 3 5.576 3.210 6.077 1.00 0.00 N ATOM 27 CA GLY A 3 4.488 4.129 6.373 1.00 0.00 C ATOM 28 C GLY A 3 4.756 5.462 5.679 1.00 0.00 C ATOM 29 O GLY A 3 3.857 6.052 5.078 1.00 0.00 O ATOM 0 H GLY A 3 5.863 2.615 6.854 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.540 3.712 6.032 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.403 4.276 7.450 1.00 0.00 H new ATOM 33 N CYS A 4 6.008 5.928 5.758 1.00 0.00 N ATOM 34 CA CYS A 4 6.390 7.180 5.128 1.00 0.00 C ATOM 35 C CYS A 4 5.539 7.442 3.890 1.00 0.00 C ATOM 36 O CYS A 4 5.251 6.529 3.117 1.00 0.00 O ATOM 37 CB CYS A 4 7.870 7.132 4.735 1.00 0.00 C ATOM 38 SG CYS A 4 8.827 6.371 6.073 1.00 0.00 S ATOM 0 H CYS A 4 6.764 5.454 6.251 1.00 0.00 H new ATOM 0 HA CYS A 4 6.227 7.989 5.840 1.00 0.00 H new ATOM 0 HB2 CYS A 4 7.994 6.561 3.815 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.238 8.139 4.538 1.00 0.00 H new ATOM 0 HG CYS A 4 10.083 6.328 5.739 1.00 0.00 H new