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= 0.235 USER MOD ----------------------------------------------------------------- ATOM 12 N PRO A 2 8.108 2.183 5.538 1.00 0.00 N ATOM 13 CA PRO A 2 7.143 2.335 4.417 1.00 0.00 C ATOM 14 C PRO A 2 6.082 3.389 4.712 1.00 0.00 C ATOM 15 O PRO A 2 5.815 4.254 3.879 1.00 0.00 O ATOM 16 CB PRO A 2 6.534 0.941 4.293 1.00 0.00 C ATOM 17 CG PRO A 2 6.584 0.370 5.674 1.00 0.00 C ATOM 18 CD PRO A 2 7.762 1.039 6.395 1.00 0.00 C ATOM 0 HA PRO A 2 7.617 2.679 3.497 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.510 0.990 3.923 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.097 0.326 3.591 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.650 0.559 6.203 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.717 -0.711 5.639 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.483 1.363 7.398 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.603 0.354 6.504 1.00 0.00 H new ATOM 26 N GLY A 3 5.491 3.332 5.901 1.00 0.00 N ATOM 27 CA GLY A 3 4.482 4.315 6.262 1.00 0.00 C ATOM 28 C GLY A 3 4.859 5.663 5.652 1.00 0.00 C ATOM 29 O GLY A 3 4.031 6.328 5.029 1.00 0.00 O ATOM 0 H GLY A 3 5.689 2.631 6.615 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.503 3.999 5.901 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.410 4.400 7.346 1.00 0.00 H new ATOM 33 N CYS A 4 6.128 6.054 5.826 1.00 0.00 N ATOM 34 CA CYS A 4 6.612 7.311 5.278 1.00 0.00 C ATOM 35 C CYS A 4 6.000 7.571 3.904 1.00 0.00 C ATOM 36 O CYS A 4 6.500 7.085 2.890 1.00 0.00 O ATOM 37 CB CYS A 4 8.139 7.273 5.163 1.00 0.00 C ATOM 38 SG CYS A 4 8.815 6.167 6.429 1.00 0.00 S ATOM 0 H CYS A 4 6.827 5.517 6.339 1.00 0.00 H new ATOM 0 HA CYS A 4 6.317 8.117 5.949 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.431 6.928 4.171 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.548 8.276 5.285 1.00 0.00 H new ATOM 0 HG CYS A 4 10.111 6.134 6.329 1.00 0.00 H new