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 -26:sc= 0.244 USER MOD ----------------------------------------------------------------- ATOM 12 N PRO A 2 8.192 2.220 5.666 1.00 0.00 N ATOM 13 CA PRO A 2 7.215 2.258 4.546 1.00 0.00 C ATOM 14 C PRO A 2 6.112 3.282 4.784 1.00 0.00 C ATOM 15 O PRO A 2 5.802 4.083 3.903 1.00 0.00 O ATOM 16 CB PRO A 2 6.667 0.834 4.518 1.00 0.00 C ATOM 17 CG PRO A 2 6.742 0.359 5.935 1.00 0.00 C ATOM 18 CD PRO A 2 7.882 1.136 6.610 1.00 0.00 C ATOM 0 HA PRO A 2 7.666 2.562 3.601 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.641 0.814 4.149 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.256 0.198 3.857 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.798 0.534 6.451 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.932 -0.714 5.973 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.576 1.528 7.580 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.749 0.499 6.783 1.00 0.00 H new ATOM 26 N GLY A 3 5.530 3.269 5.981 1.00 0.00 N ATOM 27 CA GLY A 3 4.482 4.230 6.291 1.00 0.00 C ATOM 28 C GLY A 3 4.816 5.563 5.626 1.00 0.00 C ATOM 29 O GLY A 3 3.959 6.184 4.996 1.00 0.00 O ATOM 0 H GLY A 3 5.760 2.620 6.733 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.519 3.864 5.936 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.397 4.359 7.370 1.00 0.00 H new ATOM 33 N CYS A 4 6.077 5.989 5.760 1.00 0.00 N ATOM 34 CA CYS A 4 6.521 7.236 5.159 1.00 0.00 C ATOM 35 C CYS A 4 5.789 7.490 3.846 1.00 0.00 C ATOM 36 O CYS A 4 5.944 6.740 2.882 1.00 0.00 O ATOM 37 CB CYS A 4 8.031 7.181 4.905 1.00 0.00 C ATOM 38 SG CYS A 4 8.841 6.279 6.252 1.00 0.00 S ATOM 0 H CYS A 4 6.799 5.487 6.277 1.00 0.00 H new ATOM 0 HA CYS A 4 6.297 8.051 5.847 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.232 6.690 3.953 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.435 8.191 4.835 1.00 0.00 H new ATOM 0 HG CYS A 4 8.121 6.372 7.331 1.00 0.00 H new