USER MOD reduce.3.24.130724 H: found=0, std=0, add=34, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 35 hydrogens (8 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 DBB HB2 : A 1 DBB 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 DBB A 1 8.086 4.200 3.906 1.00 0.00 N HETATM 2 CA DBB A 1 6.922 3.876 3.055 1.00 0.00 C HETATM 3 C DBB A 1 7.233 4.223 1.601 1.00 0.00 C HETATM 4 O DBB A 1 7.598 3.346 0.819 1.00 0.00 O HETATM 5 CB DBB A 1 6.593 2.385 3.161 1.00 0.00 C HETATM 6 CG DBB A 1 5.317 2.100 2.359 1.00 0.00 C HETATM 0 HG3 DBB A 1 4.494 2.689 2.764 1.00 0.00 H new HETATM 0 HG2 DBB A 1 5.476 2.369 1.315 1.00 0.00 H new HETATM 0 HG1 DBB A 1 5.073 1.040 2.428 1.00 0.00 H new HETATM 0 HB3 DBB A 1 7.421 1.788 2.778 1.00 0.00 H new HETATM 0 HA DBB A 1 6.065 4.458 3.394 1.00 0.00 H new HETATM 0 H1 DBB A 1 8.047 4.029 4.911 1.00 0.00 H new HETATM 0 H DBB A 1 8.929 4.595 3.489 1.00 0.00 H new ATOM 15 N PRO A 2 7.081 5.469 1.215 1.00 0.00 N ATOM 16 CA PRO A 2 6.640 6.585 2.113 1.00 0.00 C ATOM 17 C PRO A 2 5.186 6.430 2.547 1.00 0.00 C ATOM 18 O PRO A 2 4.744 7.038 3.523 1.00 0.00 O ATOM 19 CB PRO A 2 6.820 7.853 1.262 1.00 0.00 C ATOM 20 CG PRO A 2 7.570 7.434 0.036 1.00 0.00 C ATOM 21 CD PRO A 2 7.313 5.942 -0.147 1.00 0.00 C ATOM 0 HA PRO A 2 7.217 6.608 3.037 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.854 8.285 0.998 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.370 8.616 1.813 1.00 0.00 H new ATOM 0 HG2 PRO A 2 7.231 7.995 -0.835 1.00 0.00 H new ATOM 0 HG3 PRO A 2 8.636 7.632 0.148 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.451 5.758 -0.788 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.165 5.441 -0.607 1.00 0.00 H new ATOM 29 N GLY A 3 4.462 5.585 1.828 1.00 0.00 N ATOM 30 CA GLY A 3 3.074 5.310 2.142 1.00 0.00 C ATOM 31 C GLY A 3 2.972 4.729 3.538 1.00 0.00 C ATOM 32 O GLY A 3 2.046 5.030 4.291 1.00 0.00 O ATOM 0 H GLY A 3 4.819 5.077 1.019 1.00 0.00 H new ATOM 0 HA2 GLY A 3 2.487 6.226 2.075 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.658 4.612 1.416 1.00 0.00 H new ATOM 36 N CYS A 4 3.945 3.885 3.858 1.00 0.00 N ATOM 37 CA CYS A 4 4.006 3.228 5.152 1.00 0.00 C ATOM 38 C CYS A 4 3.118 3.946 6.176 1.00 0.00 C ATOM 39 O CYS A 4 1.909 3.714 6.216 1.00 0.00 O ATOM 40 CB CYS A 4 5.461 3.214 5.642 1.00 0.00 C ATOM 41 SG CYS A 4 6.376 1.826 4.890 1.00 0.00 S ATOM 0 H CYS A 4 4.710 3.639 3.229 1.00 0.00 H new ATOM 0 HA CYS A 4 3.640 2.207 5.045 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.945 4.157 5.388 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.484 3.126 6.728 1.00 0.00 H new ATOM 46 N LYS A 5 3.703 4.813 7.003 1.00 0.00 N ATOM 47 CA LYS A 5 2.924 5.535 8.002 1.00 0.00 C ATOM 48 C LYS A 5 2.101 6.638 7.346 1.00 0.00 C ATOM 49 O LYS A 5 2.238 6.820 6.146 1.00 0.00 O ATOM 50 CB LYS A 5 3.853 6.147 9.052 1.00 0.00 C ATOM 51 CG LYS A 5 5.136 6.641 8.380 1.00 0.00 C ATOM 52 CD LYS A 5 6.299 5.724 8.763 1.00 0.00 C ATOM 53 CE LYS A 5 7.490 5.998 7.843 1.00 0.00 C ATOM 54 NZ LYS A 5 8.405 4.821 7.853 1.00 0.00 N1+ ATOM 55 OXT LYS A 5 1.343 7.285 8.051 1.00 0.00 O ATOM 0 H LYS A 5 4.700 5.029 7.000 1.00 0.00 H new ATOM 0 HA LYS A 5 2.248 4.829 8.484 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.353 6.974 9.556 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.093 5.407 9.815 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.010 6.654 7.297 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.349 7.665 8.688 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.582 5.893 9.802 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.995 4.680 8.681 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.142 6.194 6.829 1.00 0.00 H new ATOM 0 HE3 LYS A 5 8.023 6.889 8.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.215 5.006 7.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 8.746 4.654 8.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.893 3.980 7.517 1.00 0.00 H new TER 69 LYS A 5