USER MOD reduce.3.24.130724 H: found=0, std=0, add=34, rem=0, adj=1 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+ 167:sc= 0 (180deg=-0.09) USER MOD ----------------------------------------------------------------- HETATM 1 N DBB A 1 8.085 4.205 3.914 1.00 0.00 N HETATM 2 CA DBB A 1 6.924 3.878 3.060 1.00 0.00 C HETATM 3 C DBB A 1 7.237 4.224 1.608 1.00 0.00 C HETATM 4 O DBB A 1 7.607 3.347 0.827 1.00 0.00 O HETATM 5 CB DBB A 1 6.598 2.385 3.167 1.00 0.00 C HETATM 6 CG DBB A 1 5.324 2.097 2.362 1.00 0.00 C HETATM 0 HG3 DBB A 1 4.499 2.684 2.764 1.00 0.00 H new HETATM 0 HG2 DBB A 1 5.485 2.365 1.318 1.00 0.00 H new HETATM 0 HG1 DBB A 1 5.082 1.036 2.431 1.00 0.00 H new HETATM 0 HB3 DBB A 1 7.428 1.790 2.786 1.00 0.00 H new HETATM 0 HA DBB A 1 6.065 4.459 3.396 1.00 0.00 H new HETATM 0 H1 DBB A 1 8.043 4.035 4.919 1.00 0.00 H new HETATM 0 H DBB A 1 8.928 4.601 3.499 1.00 0.00 H new ATOM 15 N PRO A 2 7.085 5.469 1.220 1.00 0.00 N ATOM 16 CA PRO A 2 6.640 6.587 2.116 1.00 0.00 C ATOM 17 C PRO A 2 5.185 6.429 2.549 1.00 0.00 C ATOM 18 O PRO A 2 4.743 7.032 3.527 1.00 0.00 O ATOM 19 CB PRO A 2 6.818 7.853 1.265 1.00 0.00 C ATOM 20 CG PRO A 2 7.573 7.435 0.042 1.00 0.00 C ATOM 21 CD PRO A 2 7.320 5.943 -0.141 1.00 0.00 C ATOM 0 HA PRO A 2 7.216 6.613 3.041 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.852 8.281 0.998 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.364 8.618 1.816 1.00 0.00 H new ATOM 0 HG2 PRO A 2 7.236 7.994 -0.831 1.00 0.00 H new ATOM 0 HG3 PRO A 2 8.638 7.636 0.157 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.460 5.757 -0.785 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.174 5.444 -0.598 1.00 0.00 H new ATOM 29 N GLY A 3 4.462 5.586 1.826 1.00 0.00 N ATOM 30 CA GLY A 3 3.074 5.308 2.139 1.00 0.00 C ATOM 31 C GLY A 3 2.972 4.728 3.535 1.00 0.00 C ATOM 32 O GLY A 3 2.045 5.028 4.287 1.00 0.00 O ATOM 0 H GLY A 3 4.819 5.082 1.015 1.00 0.00 H new ATOM 0 HA2 GLY A 3 2.485 6.223 2.071 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.660 4.608 1.413 1.00 0.00 H new ATOM 36 N CYS A 4 3.944 3.884 3.857 1.00 0.00 N ATOM 37 CA CYS A 4 4.004 3.228 5.152 1.00 0.00 C ATOM 38 C CYS A 4 3.116 3.946 6.175 1.00 0.00 C ATOM 39 O CYS A 4 1.908 3.715 6.216 1.00 0.00 O ATOM 40 CB CYS A 4 5.457 3.215 5.644 1.00 0.00 C ATOM 41 SG CYS A 4 6.375 1.828 4.896 1.00 0.00 S ATOM 0 H CYS A 4 4.709 3.637 3.229 1.00 0.00 H new ATOM 0 HA CYS A 4 3.638 2.207 5.044 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.941 4.158 5.390 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.478 3.128 6.730 1.00 0.00 H new ATOM 46 N LYS A 5 3.703 4.813 7.000 1.00 0.00 N ATOM 47 CA LYS A 5 2.927 5.536 8.002 1.00 0.00 C ATOM 48 C LYS A 5 1.688 6.163 7.371 1.00 0.00 C ATOM 49 O LYS A 5 0.666 6.207 8.037 1.00 0.00 O ATOM 50 CB LYS A 5 3.788 6.628 8.642 1.00 0.00 C ATOM 51 CG LYS A 5 5.147 6.682 7.942 1.00 0.00 C ATOM 52 CD LYS A 5 5.891 7.951 8.364 1.00 0.00 C ATOM 53 CE LYS A 5 7.068 8.191 7.417 1.00 0.00 C ATOM 54 NZ LYS A 5 6.567 8.785 6.145 1.00 0.00 N1+ ATOM 55 OXT LYS A 5 1.778 6.589 6.232 1.00 0.00 O ATOM 0 H LYS A 5 4.700 5.029 6.994 1.00 0.00 H new ATOM 0 HA LYS A 5 2.610 4.829 8.769 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.288 7.593 8.563 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.922 6.424 9.704 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.735 5.801 8.199 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.011 6.670 6.861 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.215 8.805 8.344 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.249 7.852 9.389 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.793 8.859 7.882 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.583 7.252 7.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.369 9.150 5.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.070 8.056 5.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.912 9.563 6.360 1.00 0.00 H new TER 69 LYS A 5