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 8.108 4.178 3.879 1.00 0.00 N HETATM 2 CA DBB A 1 6.928 3.878 3.041 1.00 0.00 C HETATM 3 C DBB A 1 7.216 4.246 1.590 1.00 0.00 C HETATM 4 O DBB A 1 7.570 3.382 0.788 1.00 0.00 O HETATM 5 CB DBB A 1 6.590 2.388 3.122 1.00 0.00 C HETATM 6 CG DBB A 1 5.314 2.128 2.313 1.00 0.00 C HETATM 0 HG3 DBB A 1 4.495 2.716 2.727 1.00 0.00 H new HETATM 0 HG2 DBB A 1 5.477 2.414 1.274 1.00 0.00 H new HETATM 0 HG1 DBB A 1 5.061 1.069 2.362 1.00 0.00 H new HETATM 0 HB3 DBB A 1 7.414 1.792 2.730 1.00 0.00 H new HETATM 0 HA DBB A 1 6.083 4.462 3.407 1.00 0.00 H new HETATM 0 H1 DBB A 1 8.083 3.990 4.881 1.00 0.00 H new HETATM 0 H DBB A 1 8.947 4.573 3.455 1.00 0.00 H new ATOM 15 N PRO A 2 7.052 5.494 1.225 1.00 0.00 N ATOM 16 CA PRO A 2 6.624 6.586 2.154 1.00 0.00 C ATOM 17 C PRO A 2 5.166 6.441 2.570 1.00 0.00 C ATOM 18 O PRO A 2 4.712 7.064 3.530 1.00 0.00 O ATOM 19 CB PRO A 2 6.838 7.866 1.344 1.00 0.00 C ATOM 20 CG PRO A 2 6.813 7.449 -0.090 1.00 0.00 C ATOM 21 CD PRO A 2 7.246 5.983 -0.143 1.00 0.00 C ATOM 0 HA PRO A 2 7.189 6.574 3.086 1.00 0.00 H new ATOM 0 HB2 PRO A 2 6.056 8.596 1.553 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.788 8.335 1.598 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.814 7.570 -0.508 1.00 0.00 H new ATOM 0 HG3 PRO A 2 7.484 8.070 -0.683 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.646 5.417 -0.856 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.286 5.887 -0.455 1.00 0.00 H new ATOM 29 N GLY A 3 4.455 5.582 1.856 1.00 0.00 N ATOM 30 CA GLY A 3 3.065 5.311 2.159 1.00 0.00 C ATOM 31 C GLY A 3 2.964 4.713 3.548 1.00 0.00 C ATOM 32 O GLY A 3 2.036 4.999 4.304 1.00 0.00 O ATOM 0 H GLY A 3 4.823 5.060 1.060 1.00 0.00 H new ATOM 0 HA2 GLY A 3 2.482 6.231 2.103 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.647 4.624 1.423 1.00 0.00 H new ATOM 36 N CYS A 4 3.942 3.874 3.859 1.00 0.00 N ATOM 37 CA CYS A 4 4.009 3.203 5.142 1.00 0.00 C ATOM 38 C CYS A 4 3.132 3.910 6.181 1.00 0.00 C ATOM 39 O CYS A 4 1.942 3.615 6.290 1.00 0.00 O ATOM 40 CB CYS A 4 5.466 3.174 5.624 1.00 0.00 C ATOM 41 SG CYS A 4 6.369 1.798 4.840 1.00 0.00 S ATOM 0 H CYS A 4 4.709 3.642 3.227 1.00 0.00 H new ATOM 0 HA CYS A 4 3.637 2.185 5.022 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.953 4.119 5.386 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.495 3.065 6.708 1.00 0.00 H new ATOM 46 N LYS A 5 3.710 4.839 6.941 1.00 0.00 N ATOM 47 CA LYS A 5 2.946 5.557 7.954 1.00 0.00 C ATOM 48 C LYS A 5 1.741 6.250 7.325 1.00 0.00 C ATOM 49 O LYS A 5 0.706 6.296 7.970 1.00 0.00 O ATOM 50 CB LYS A 5 3.834 6.599 8.640 1.00 0.00 C ATOM 51 CG LYS A 5 5.263 6.066 8.747 1.00 0.00 C ATOM 52 CD LYS A 5 5.249 4.688 9.413 1.00 0.00 C ATOM 53 CE LYS A 5 6.674 4.134 9.473 1.00 0.00 C ATOM 54 NZ LYS A 5 7.181 4.217 10.871 1.00 0.00 N1+ ATOM 55 OXT LYS A 5 1.872 6.724 6.208 1.00 0.00 O ATOM 0 H LYS A 5 4.692 5.108 6.875 1.00 0.00 H new ATOM 0 HA LYS A 5 2.594 4.837 8.693 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.824 7.530 8.073 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.445 6.826 9.632 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.711 5.997 7.756 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.876 6.755 9.327 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.834 4.763 10.418 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.607 4.008 8.853 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.688 3.099 9.131 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.324 4.699 8.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.150 3.840 10.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.182 5.210 11.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.566 3.659 11.497 1.00 0.00 H new TER 69 LYS A 5