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= 0.194 USER MOD ----------------------------------------------------------------- ATOM 12 N PRO A 2 8.107 2.203 5.641 1.00 0.00 N ATOM 13 CA PRO A 2 7.176 2.304 4.487 1.00 0.00 C ATOM 14 C PRO A 2 6.103 3.363 4.708 1.00 0.00 C ATOM 15 O PRO A 2 5.857 4.193 3.835 1.00 0.00 O ATOM 16 CB PRO A 2 6.575 0.901 4.407 1.00 0.00 C ATOM 17 CG PRO A 2 6.583 0.392 5.814 1.00 0.00 C ATOM 18 CD PRO A 2 7.722 1.111 6.549 1.00 0.00 C ATOM 0 HA PRO A 2 7.674 2.612 3.568 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.563 0.928 4.004 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.162 0.258 3.752 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.627 0.588 6.300 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.734 -0.687 5.832 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.393 1.494 7.515 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.559 0.439 6.741 1.00 0.00 H new ATOM 26 N GLY A 3 5.477 3.349 5.882 1.00 0.00 N ATOM 27 CA GLY A 3 4.455 4.341 6.176 1.00 0.00 C ATOM 28 C GLY A 3 4.861 5.675 5.554 1.00 0.00 C ATOM 29 O GLY A 3 4.053 6.342 4.907 1.00 0.00 O ATOM 0 H GLY A 3 5.656 2.677 6.628 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.492 4.018 5.779 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.335 4.450 7.254 1.00 0.00 H new ATOM 33 N CYS A 4 6.132 6.051 5.745 1.00 0.00 N ATOM 34 CA CYS A 4 6.645 7.293 5.190 1.00 0.00 C ATOM 35 C CYS A 4 5.973 7.604 3.855 1.00 0.00 C ATOM 36 O CYS A 4 6.434 7.166 2.800 1.00 0.00 O ATOM 37 CB CYS A 4 8.160 7.186 4.991 1.00 0.00 C ATOM 38 SG CYS A 4 8.881 6.221 6.344 1.00 0.00 S ATOM 0 H CYS A 4 6.814 5.511 6.278 1.00 0.00 H new ATOM 0 HA CYS A 4 6.425 8.101 5.888 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.379 6.711 4.035 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.605 8.181 4.962 1.00 0.00 H new ATOM 0 HG CYS A 4 10.166 6.128 6.174 1.00 0.00 H new