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= 0.222 USER MOD ----------------------------------------------------------------- ATOM 12 N PRO A 2 8.111 2.191 5.592 1.00 0.00 N ATOM 13 CA PRO A 2 7.163 2.316 4.455 1.00 0.00 C ATOM 14 C PRO A 2 6.092 3.369 4.716 1.00 0.00 C ATOM 15 O PRO A 2 5.828 4.216 3.862 1.00 0.00 O ATOM 16 CB PRO A 2 6.561 0.917 4.350 1.00 0.00 C ATOM 17 CG PRO A 2 6.594 0.372 5.742 1.00 0.00 C ATOM 18 CD PRO A 2 7.747 1.072 6.475 1.00 0.00 C ATOM 0 HA PRO A 2 7.649 2.644 3.536 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.542 0.955 3.966 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.136 0.291 3.668 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.647 0.556 6.250 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.745 -0.707 5.729 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.437 1.426 7.458 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.589 0.397 6.630 1.00 0.00 H new ATOM 26 N GLY A 3 5.489 3.333 5.900 1.00 0.00 N ATOM 27 CA GLY A 3 4.471 4.318 6.231 1.00 0.00 C ATOM 28 C GLY A 3 4.855 5.657 5.607 1.00 0.00 C ATOM 29 O GLY A 3 4.033 6.317 4.972 1.00 0.00 O ATOM 0 H GLY A 3 5.683 2.648 6.630 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.499 3.994 5.859 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.382 4.418 7.313 1.00 0.00 H new ATOM 33 N CYS A 4 6.124 6.046 5.784 1.00 0.00 N ATOM 34 CA CYS A 4 6.618 7.295 5.225 1.00 0.00 C ATOM 35 C CYS A 4 5.967 7.574 3.873 1.00 0.00 C ATOM 36 O CYS A 4 6.418 7.075 2.842 1.00 0.00 O ATOM 37 CB CYS A 4 8.139 7.220 5.058 1.00 0.00 C ATOM 38 SG CYS A 4 8.846 6.201 6.380 1.00 0.00 S ATOM 0 H CYS A 4 6.818 5.512 6.308 1.00 0.00 H new ATOM 0 HA CYS A 4 6.364 8.106 5.908 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.388 6.796 4.085 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.568 8.222 5.088 1.00 0.00 H new ATOM 0 HG CYS A 4 10.136 6.137 6.235 1.00 0.00 H new