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 70:sc= 0.204 USER MOD ----------------------------------------------------------------- ATOM 12 N PRO A 2 8.278 2.257 5.582 1.00 0.00 N ATOM 13 CA PRO A 2 7.216 2.253 4.541 1.00 0.00 C ATOM 14 C PRO A 2 6.089 3.224 4.868 1.00 0.00 C ATOM 15 O PRO A 2 5.677 4.011 4.016 1.00 0.00 O ATOM 16 CB PRO A 2 6.732 0.804 4.549 1.00 0.00 C ATOM 17 CG PRO A 2 6.939 0.332 5.953 1.00 0.00 C ATOM 18 CD PRO A 2 8.098 1.152 6.537 1.00 0.00 C ATOM 0 HA PRO A 2 7.579 2.580 3.566 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.683 0.737 4.261 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.296 0.196 3.841 1.00 0.00 H new ATOM 0 HG2 PRO A 2 6.033 0.470 6.544 1.00 0.00 H new ATOM 0 HG3 PRO A 2 7.172 -0.733 5.971 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.860 1.523 7.534 1.00 0.00 H new ATOM 0 HD3 PRO A 2 9.004 0.552 6.627 1.00 0.00 H new ATOM 26 N GLY A 3 5.602 3.184 6.105 1.00 0.00 N ATOM 27 CA GLY A 3 4.537 4.092 6.501 1.00 0.00 C ATOM 28 C GLY A 3 4.755 5.446 5.829 1.00 0.00 C ATOM 29 O GLY A 3 3.826 6.026 5.266 1.00 0.00 O ATOM 0 H GLY A 3 5.921 2.546 6.835 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.568 3.682 6.215 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.526 4.208 7.585 1.00 0.00 H new ATOM 33 N CYS A 4 5.997 5.940 5.883 1.00 0.00 N ATOM 34 CA CYS A 4 6.328 7.215 5.266 1.00 0.00 C ATOM 35 C CYS A 4 5.547 7.406 3.971 1.00 0.00 C ATOM 36 O CYS A 4 5.259 6.443 3.261 1.00 0.00 O ATOM 37 CB CYS A 4 7.830 7.278 4.972 1.00 0.00 C ATOM 38 SG CYS A 4 8.731 6.299 6.202 1.00 0.00 S ATOM 0 H CYS A 4 6.779 5.476 6.345 1.00 0.00 H new ATOM 0 HA CYS A 4 6.058 8.012 5.959 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.031 6.897 3.971 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.172 8.313 4.994 1.00 0.00 H new ATOM 0 HG CYS A 4 8.490 5.036 6.012 1.00 0.00 H new