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= 0.203 USER MOD ----------------------------------------------------------------- ATOM 12 N PRO A 2 8.259 2.256 5.672 1.00 0.00 N ATOM 13 CA PRO A 2 7.240 2.243 4.588 1.00 0.00 C ATOM 14 C PRO A 2 6.111 3.232 4.854 1.00 0.00 C ATOM 15 O PRO A 2 5.751 4.016 3.977 1.00 0.00 O ATOM 16 CB PRO A 2 6.740 0.801 4.605 1.00 0.00 C ATOM 17 CG PRO A 2 6.874 0.360 6.028 1.00 0.00 C ATOM 18 CD PRO A 2 8.012 1.184 6.650 1.00 0.00 C ATOM 0 HA PRO A 2 7.645 2.546 3.622 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.705 0.738 4.268 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.330 0.171 3.940 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.942 0.519 6.570 1.00 0.00 H new ATOM 0 HG3 PRO A 2 7.096 -0.706 6.082 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.726 1.589 7.621 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.903 0.576 6.808 1.00 0.00 H new ATOM 26 N GLY A 3 5.564 3.209 6.067 1.00 0.00 N ATOM 27 CA GLY A 3 4.495 4.138 6.402 1.00 0.00 C ATOM 28 C GLY A 3 4.762 5.471 5.709 1.00 0.00 C ATOM 29 O GLY A 3 3.867 6.060 5.103 1.00 0.00 O ATOM 0 H GLY A 3 5.837 2.573 6.816 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.533 3.735 6.086 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.442 4.278 7.482 1.00 0.00 H new ATOM 33 N CYS A 4 6.015 5.936 5.792 1.00 0.00 N ATOM 34 CA CYS A 4 6.400 7.186 5.158 1.00 0.00 C ATOM 35 C CYS A 4 5.566 7.425 3.903 1.00 0.00 C ATOM 36 O CYS A 4 5.306 6.501 3.134 1.00 0.00 O ATOM 37 CB CYS A 4 7.887 7.141 4.792 1.00 0.00 C ATOM 38 SG CYS A 4 8.816 6.350 6.134 1.00 0.00 S ATOM 0 H CYS A 4 6.769 5.463 6.290 1.00 0.00 H new ATOM 0 HA CYS A 4 6.222 8.004 5.856 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.027 6.588 3.863 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.261 8.150 4.622 1.00 0.00 H new ATOM 0 HG CYS A 4 10.078 6.309 5.823 1.00 0.00 H new