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 10.181 3.551 3.570 1.00 0.00 N1+ HETATM 2 CA DAL A 1 9.348 4.108 4.674 1.00 0.00 C HETATM 3 CB DAL A 1 10.026 5.356 5.239 1.00 0.00 C HETATM 4 C DAL A 1 9.193 3.055 5.771 1.00 0.00 C HETATM 5 O DAL A 1 9.989 3.003 6.710 1.00 0.00 O HETATM 0 HB3 DAL A 1 11.011 5.092 5.623 1.00 0.00 H new HETATM 0 HB2 DAL A 1 10.132 6.101 4.451 1.00 0.00 H new HETATM 0 HA DAL A 1 8.362 4.377 4.294 1.00 0.00 H new HETATM 0 H2 DAL A 1 9.878 2.712 3.076 1.00 0.00 H new HETATM 0 H DAL A 1 11.054 4.009 3.309 1.00 0.00 H new ATOM 12 N PRO A 2 8.192 2.220 5.666 1.00 0.00 N ATOM 13 CA PRO A 2 7.215 2.258 4.546 1.00 0.00 C ATOM 14 C PRO A 2 6.112 3.282 4.784 1.00 0.00 C ATOM 15 O PRO A 2 5.802 4.083 3.903 1.00 0.00 O ATOM 16 CB PRO A 2 6.667 0.834 4.518 1.00 0.00 C ATOM 17 CG PRO A 2 6.742 0.359 5.935 1.00 0.00 C ATOM 18 CD PRO A 2 7.882 1.136 6.610 1.00 0.00 C ATOM 0 HA PRO A 2 7.666 2.562 3.601 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.641 0.814 4.149 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.256 0.198 3.857 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.798 0.534 6.451 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.932 -0.714 5.973 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.576 1.528 7.580 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.749 0.499 6.783 1.00 0.00 H new ATOM 26 N GLY A 3 5.530 3.269 5.981 1.00 0.00 N ATOM 27 CA GLY A 3 4.482 4.230 6.291 1.00 0.00 C ATOM 28 C GLY A 3 4.816 5.563 5.626 1.00 0.00 C ATOM 29 O GLY A 3 3.959 6.184 4.996 1.00 0.00 O ATOM 0 H GLY A 3 5.760 2.620 6.733 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.519 3.864 5.936 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.397 4.359 7.370 1.00 0.00 H new ATOM 33 N CYS A 4 6.077 5.989 5.760 1.00 0.00 N ATOM 34 CA CYS A 4 6.521 7.236 5.159 1.00 0.00 C ATOM 35 C CYS A 4 5.789 7.490 3.846 1.00 0.00 C ATOM 36 O CYS A 4 5.944 6.740 2.882 1.00 0.00 O ATOM 37 CB CYS A 4 8.031 7.181 4.905 1.00 0.00 C ATOM 38 SG CYS A 4 8.841 6.279 6.252 1.00 0.00 S ATOM 0 H CYS A 4 6.799 5.487 6.277 1.00 0.00 H new ATOM 0 HA CYS A 4 6.297 8.051 5.847 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.232 6.690 3.953 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.435 8.191 4.835 1.00 0.00 H new ATOM 43 N LYS A 5 4.991 8.551 3.817 1.00 0.00 N ATOM 44 CA LYS A 5 4.238 8.897 2.617 1.00 0.00 C ATOM 45 C LYS A 5 4.593 10.304 2.149 1.00 0.00 C ATOM 46 O LYS A 5 3.909 11.232 2.552 1.00 0.00 O ATOM 47 CB LYS A 5 2.737 8.813 2.900 1.00 0.00 C ATOM 48 CG LYS A 5 1.965 8.887 1.582 1.00 0.00 C ATOM 49 CD LYS A 5 0.521 8.439 1.810 1.00 0.00 C ATOM 50 CE LYS A 5 -0.250 8.505 0.489 1.00 0.00 C ATOM 51 NZ LYS A 5 -1.712 8.420 0.763 1.00 0.00 N1+ ATOM 52 OXT LYS A 5 5.543 10.435 1.394 1.00 0.00 O ATOM 0 H LYS A 5 4.849 9.183 4.605 1.00 0.00 H new ATOM 0 HA LYS A 5 4.498 8.189 1.830 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.505 7.882 3.418 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.434 9.628 3.558 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.984 9.905 1.194 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.440 8.252 0.834 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.502 7.423 2.204 1.00 0.00 H new ATOM 0 HD3 LYS A 5 0.044 9.078 2.554 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -0.020 9.434 -0.033 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.057 7.688 -0.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.236 8.465 -0.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -1.924 7.522 1.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -1.998 9.214 1.371 1.00 0.00 H new TER 66 LYS A 5