USER MOD reduce.3.24.130724 H: found=0, std=0, add=32, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 33 hydrogens (6 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 NoAdj-H: A 1 DAL HB1 : A 1 DAL CB : A 4 CYS SG :(H bumps) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 10.270 3.417 3.713 1.00 0.00 N1+ HETATM 2 CA DAL A 1 9.403 4.039 4.754 1.00 0.00 C HETATM 3 CB DAL A 1 10.111 5.266 5.331 1.00 0.00 C HETATM 4 C DAL A 1 9.134 3.021 5.862 1.00 0.00 C HETATM 5 O DAL A 1 9.870 2.954 6.847 1.00 0.00 O HETATM 0 HB3 DAL A 1 11.058 4.963 5.777 1.00 0.00 H new HETATM 0 HB2 DAL A 1 10.299 5.986 4.534 1.00 0.00 H new HETATM 0 HA DAL A 1 8.455 4.346 4.313 1.00 0.00 H new HETATM 0 H2 DAL A 1 9.955 2.582 3.219 1.00 0.00 H new HETATM 0 H DAL A 1 11.179 3.826 3.495 1.00 0.00 H new ATOM 12 N PRO A 2 8.102 2.230 5.715 1.00 0.00 N ATOM 13 CA PRO A 2 7.194 2.285 4.539 1.00 0.00 C ATOM 14 C PRO A 2 6.114 3.348 4.702 1.00 0.00 C ATOM 15 O PRO A 2 5.884 4.150 3.796 1.00 0.00 O ATOM 16 CB PRO A 2 6.598 0.879 4.500 1.00 0.00 C ATOM 17 CG PRO A 2 6.568 0.430 5.928 1.00 0.00 C ATOM 18 CD PRO A 2 7.688 1.183 6.662 1.00 0.00 C ATOM 0 HA PRO A 2 7.709 2.559 3.618 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.597 0.887 4.068 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.204 0.210 3.889 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.599 0.645 6.379 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.719 -0.647 5.996 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.332 1.612 7.599 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.517 0.520 6.910 1.00 0.00 H new ATOM 26 N GLY A 3 5.464 3.369 5.862 1.00 0.00 N ATOM 27 CA GLY A 3 4.433 4.367 6.104 1.00 0.00 C ATOM 28 C GLY A 3 4.864 5.691 5.480 1.00 0.00 C ATOM 29 O GLY A 3 4.075 6.363 4.818 1.00 0.00 O ATOM 0 H GLY A 3 5.629 2.721 6.632 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.485 4.040 5.676 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.273 4.490 7.175 1.00 0.00 H new ATOM 33 N CYS A 4 6.136 6.053 5.689 1.00 0.00 N ATOM 34 CA CYS A 4 6.672 7.285 5.136 1.00 0.00 C ATOM 35 C CYS A 4 5.973 7.638 3.828 1.00 0.00 C ATOM 36 O CYS A 4 6.433 7.270 2.747 1.00 0.00 O ATOM 37 CB CYS A 4 8.176 7.133 4.891 1.00 0.00 C ATOM 38 SG CYS A 4 8.929 6.253 6.285 1.00 0.00 S ATOM 0 H CYS A 4 6.803 5.508 6.235 1.00 0.00 H new ATOM 0 HA CYS A 4 6.498 8.089 5.852 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.351 6.586 3.965 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.637 8.114 4.774 1.00 0.00 H new ATOM 43 N LYS A 5 4.859 8.353 3.934 1.00 0.00 N ATOM 44 CA LYS A 5 4.103 8.752 2.753 1.00 0.00 C ATOM 45 C LYS A 5 4.237 10.252 2.511 1.00 0.00 C ATOM 46 O LYS A 5 4.378 10.637 1.362 1.00 0.00 O ATOM 47 CB LYS A 5 2.626 8.391 2.932 1.00 0.00 C ATOM 48 CG LYS A 5 1.983 9.354 3.931 1.00 0.00 C ATOM 49 CD LYS A 5 0.619 8.810 4.361 1.00 0.00 C ATOM 50 CE LYS A 5 0.279 9.322 5.761 1.00 0.00 C ATOM 51 NZ LYS A 5 -0.114 10.758 5.684 1.00 0.00 N1+ ATOM 52 OXT LYS A 5 4.196 10.993 3.480 1.00 0.00 O ATOM 0 H LYS A 5 4.461 8.667 4.819 1.00 0.00 H new ATOM 0 HA LYS A 5 4.505 8.220 1.891 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.109 8.445 1.974 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.532 7.365 3.288 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.628 9.476 4.801 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.867 10.339 3.479 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -0.148 9.123 3.653 1.00 0.00 H new ATOM 0 HD3 LYS A 5 0.633 7.720 4.355 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -0.534 8.734 6.187 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.138 9.204 6.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.345 11.106 6.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.674 11.313 5.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -0.946 10.858 5.068 1.00 0.00 H new TER 66 LYS A 5