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 10.098 3.718 3.413 1.00 0.00 N1+ HETATM 2 CA DAL A 1 9.278 4.193 4.564 1.00 0.00 C HETATM 3 CB DAL A 1 9.910 5.460 5.143 1.00 0.00 C HETATM 4 C DAL A 1 9.223 3.101 5.631 1.00 0.00 C HETATM 5 O DAL A 1 10.077 3.045 6.517 1.00 0.00 O HETATM 0 HB3 DAL A 1 10.922 5.240 5.482 1.00 0.00 H new HETATM 0 HB2 DAL A 1 9.945 6.233 4.375 1.00 0.00 H new HETATM 0 HA DAL A 1 8.265 4.417 4.231 1.00 0.00 H new HETATM 0 H2 DAL A 1 9.823 2.879 2.903 1.00 0.00 H new HETATM 0 H DAL A 1 10.934 4.232 3.136 1.00 0.00 H new ATOM 12 N PRO A 2 8.242 2.236 5.561 1.00 0.00 N ATOM 13 CA PRO A 2 7.195 2.274 4.506 1.00 0.00 C ATOM 14 C PRO A 2 6.083 3.259 4.839 1.00 0.00 C ATOM 15 O PRO A 2 5.695 4.070 4.000 1.00 0.00 O ATOM 16 CB PRO A 2 6.681 0.836 4.479 1.00 0.00 C ATOM 17 CG PRO A 2 6.857 0.335 5.877 1.00 0.00 C ATOM 18 CD PRO A 2 8.030 1.114 6.489 1.00 0.00 C ATOM 0 HA PRO A 2 7.578 2.612 3.543 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.635 0.796 4.174 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.243 0.229 3.769 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.948 0.487 6.459 1.00 0.00 H new ATOM 0 HG3 PRO A 2 7.062 -0.736 5.880 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.793 1.467 7.493 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.921 0.492 6.572 1.00 0.00 H new ATOM 26 N GLY A 3 5.581 3.205 6.070 1.00 0.00 N ATOM 27 CA GLY A 3 4.531 4.127 6.471 1.00 0.00 C ATOM 28 C GLY A 3 4.773 5.478 5.806 1.00 0.00 C ATOM 29 O GLY A 3 3.859 6.071 5.232 1.00 0.00 O ATOM 0 H GLY A 3 5.878 2.547 6.790 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.556 3.735 6.182 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.522 4.238 7.555 1.00 0.00 H new ATOM 33 N CYS A 4 6.021 5.957 5.878 1.00 0.00 N ATOM 34 CA CYS A 4 6.379 7.228 5.269 1.00 0.00 C ATOM 35 C CYS A 4 5.651 7.409 3.941 1.00 0.00 C ATOM 36 O CYS A 4 5.558 6.480 3.141 1.00 0.00 O ATOM 37 CB CYS A 4 7.892 7.286 5.037 1.00 0.00 C ATOM 38 SG CYS A 4 8.735 6.258 6.269 1.00 0.00 S ATOM 0 H CYS A 4 6.790 5.482 6.350 1.00 0.00 H new ATOM 0 HA CYS A 4 6.083 8.031 5.944 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.130 6.936 4.032 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.242 8.316 5.107 1.00 0.00 H new ATOM 43 N LYS A 5 5.138 8.615 3.713 1.00 0.00 N ATOM 44 CA LYS A 5 4.422 8.907 2.477 1.00 0.00 C ATOM 45 C LYS A 5 5.072 10.077 1.745 1.00 0.00 C ATOM 46 O LYS A 5 4.343 10.876 1.181 1.00 0.00 O ATOM 47 CB LYS A 5 2.962 9.242 2.785 1.00 0.00 C ATOM 48 CG LYS A 5 2.247 7.990 3.297 1.00 0.00 C ATOM 49 CD LYS A 5 1.383 8.352 4.505 1.00 0.00 C ATOM 50 CE LYS A 5 0.171 9.163 4.041 1.00 0.00 C ATOM 51 NZ LYS A 5 -0.678 9.507 5.217 1.00 0.00 N1+ ATOM 52 OXT LYS A 5 6.289 10.158 1.761 1.00 0.00 O ATOM 0 H LYS A 5 5.204 9.399 4.362 1.00 0.00 H new ATOM 0 HA LYS A 5 4.464 8.025 1.838 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.910 10.034 3.532 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.467 9.615 1.889 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.627 7.564 2.508 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.977 7.229 3.574 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.054 7.446 5.015 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.966 8.928 5.223 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.500 10.072 3.538 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -0.408 8.590 3.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.502 10.058 4.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -1.002 8.633 5.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -0.123 10.070 5.893 1.00 0.00 H new TER 66 LYS A 5