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 8.096 2.199 5.637 1.00 0.00 N ATOM 13 CA PRO A 2 7.172 2.311 4.479 1.00 0.00 C ATOM 14 C PRO A 2 6.105 3.376 4.702 1.00 0.00 C ATOM 15 O PRO A 2 5.870 4.215 3.833 1.00 0.00 O ATOM 16 CB PRO A 2 6.564 0.914 4.384 1.00 0.00 C ATOM 17 CG PRO A 2 6.562 0.394 5.786 1.00 0.00 C ATOM 18 CD PRO A 2 7.701 1.103 6.535 1.00 0.00 C ATOM 0 HA PRO A 2 7.677 2.620 3.564 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.554 0.951 3.976 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.151 0.273 3.726 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.604 0.590 6.268 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.709 -0.686 5.796 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.368 1.481 7.502 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.533 0.426 6.727 1.00 0.00 H new ATOM 26 N GLY A 3 5.471 3.356 5.871 1.00 0.00 N ATOM 27 CA GLY A 3 4.454 4.354 6.163 1.00 0.00 C ATOM 28 C GLY A 3 4.871 5.683 5.541 1.00 0.00 C ATOM 29 O GLY A 3 4.072 6.350 4.882 1.00 0.00 O ATOM 0 H GLY A 3 5.639 2.677 6.613 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.490 4.037 5.764 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.333 4.464 7.241 1.00 0.00 H new ATOM 33 N CYS A 4 6.141 6.057 5.743 1.00 0.00 N ATOM 34 CA CYS A 4 6.661 7.295 5.186 1.00 0.00 C ATOM 35 C CYS A 4 5.988 7.611 3.855 1.00 0.00 C ATOM 36 O CYS A 4 6.462 7.199 2.795 1.00 0.00 O ATOM 37 CB CYS A 4 8.176 7.174 4.983 1.00 0.00 C ATOM 38 SG CYS A 4 8.896 6.228 6.351 1.00 0.00 S ATOM 0 H CYS A 4 6.817 5.519 6.285 1.00 0.00 H new ATOM 0 HA CYS A 4 6.449 8.106 5.883 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.388 6.681 4.034 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.627 8.165 4.935 1.00 0.00 H new ATOM 0 HG CYS A 4 10.180 6.123 6.178 1.00 0.00 H new