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 73:sc= 0.178 USER MOD ----------------------------------------------------------------- ATOM 12 N PRO A 2 8.078 2.206 5.601 1.00 0.00 N ATOM 13 CA PRO A 2 7.147 2.332 4.449 1.00 0.00 C ATOM 14 C PRO A 2 6.086 3.399 4.684 1.00 0.00 C ATOM 15 O PRO A 2 5.848 4.244 3.821 1.00 0.00 O ATOM 16 CB PRO A 2 6.530 0.938 4.350 1.00 0.00 C ATOM 17 CG PRO A 2 6.523 0.418 5.752 1.00 0.00 C ATOM 18 CD PRO A 2 7.677 1.106 6.495 1.00 0.00 C ATOM 0 HA PRO A 2 7.649 2.646 3.534 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.521 0.981 3.940 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.114 0.294 3.693 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.571 0.632 6.237 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.650 -0.665 5.762 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.358 1.480 7.468 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.503 0.417 6.674 1.00 0.00 H new ATOM 26 N GLY A 3 5.461 3.374 5.857 1.00 0.00 N ATOM 27 CA GLY A 3 4.448 4.371 6.167 1.00 0.00 C ATOM 28 C GLY A 3 4.869 5.713 5.573 1.00 0.00 C ATOM 29 O GLY A 3 4.069 6.399 4.935 1.00 0.00 O ATOM 0 H GLY A 3 5.634 2.689 6.593 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.484 4.066 5.761 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.326 4.459 7.246 1.00 0.00 H new ATOM 33 N CYS A 4 6.141 6.077 5.778 1.00 0.00 N ATOM 34 CA CYS A 4 6.662 7.327 5.249 1.00 0.00 C ATOM 35 C CYS A 4 6.033 7.641 3.896 1.00 0.00 C ATOM 36 O CYS A 4 6.592 7.312 2.850 1.00 0.00 O ATOM 37 CB CYS A 4 8.184 7.233 5.101 1.00 0.00 C ATOM 38 SG CYS A 4 8.856 6.164 6.400 1.00 0.00 S ATOM 0 H CYS A 4 6.818 5.523 6.303 1.00 0.00 H new ATOM 0 HA CYS A 4 6.413 8.129 5.944 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.440 6.834 4.119 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.628 8.226 5.167 1.00 0.00 H new ATOM 0 HG CYS A 4 8.559 4.925 6.140 1.00 0.00 H new