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+ 145:sc= -0.475 (180deg=-2.29!) USER MOD ----------------------------------------------------------------- HETATM 1 N DBB A 1 8.069 4.187 3.938 1.00 0.00 N HETATM 2 CA DBB A 1 6.918 3.872 3.065 1.00 0.00 C HETATM 3 C DBB A 1 7.247 4.240 1.621 1.00 0.00 C HETATM 4 O DBB A 1 7.631 3.375 0.834 1.00 0.00 O HETATM 5 CB DBB A 1 6.589 2.379 3.146 1.00 0.00 C HETATM 6 CG DBB A 1 5.322 2.106 2.327 1.00 0.00 C HETATM 0 HG3 DBB A 1 4.494 2.688 2.732 1.00 0.00 H new HETATM 0 HG2 DBB A 1 5.492 2.390 1.289 1.00 0.00 H new HETATM 0 HG1 DBB A 1 5.078 1.045 2.377 1.00 0.00 H new HETATM 0 HB3 DBB A 1 7.421 1.788 2.762 1.00 0.00 H new HETATM 0 HA DBB A 1 6.056 4.449 3.400 1.00 0.00 H new HETATM 0 H1 DBB A 1 8.015 4.001 4.940 1.00 0.00 H new HETATM 0 H DBB A 1 8.917 4.590 3.539 1.00 0.00 H new ATOM 15 N PRO A 2 7.093 5.489 1.246 1.00 0.00 N ATOM 16 CA PRO A 2 6.629 6.594 2.149 1.00 0.00 C ATOM 17 C PRO A 2 5.173 6.424 2.571 1.00 0.00 C ATOM 18 O PRO A 2 4.722 7.015 3.552 1.00 0.00 O ATOM 19 CB PRO A 2 6.803 7.869 1.310 1.00 0.00 C ATOM 20 CG PRO A 2 7.580 7.470 0.094 1.00 0.00 C ATOM 21 CD PRO A 2 7.342 5.978 -0.107 1.00 0.00 C ATOM 0 HA PRO A 2 7.197 6.613 3.079 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.835 8.287 1.033 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.332 8.637 1.875 1.00 0.00 H new ATOM 0 HG2 PRO A 2 7.251 8.035 -0.778 1.00 0.00 H new ATOM 0 HG3 PRO A 2 8.642 7.678 0.227 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.493 5.792 -0.764 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.206 5.490 -0.558 1.00 0.00 H new ATOM 29 N GLY A 3 4.457 5.585 1.836 1.00 0.00 N ATOM 30 CA GLY A 3 3.069 5.300 2.140 1.00 0.00 C ATOM 31 C GLY A 3 2.966 4.716 3.535 1.00 0.00 C ATOM 32 O GLY A 3 2.041 5.019 4.289 1.00 0.00 O ATOM 0 H GLY A 3 4.820 5.089 1.022 1.00 0.00 H new ATOM 0 HA2 GLY A 3 2.476 6.212 2.072 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.662 4.600 1.410 1.00 0.00 H new ATOM 36 N CYS A 4 3.936 3.869 3.853 1.00 0.00 N ATOM 37 CA CYS A 4 3.995 3.211 5.145 1.00 0.00 C ATOM 38 C CYS A 4 3.119 3.937 6.172 1.00 0.00 C ATOM 39 O CYS A 4 1.913 3.700 6.234 1.00 0.00 O ATOM 40 CB CYS A 4 5.451 3.180 5.633 1.00 0.00 C ATOM 41 SG CYS A 4 6.354 1.795 4.863 1.00 0.00 S ATOM 0 H CYS A 4 4.699 3.622 3.223 1.00 0.00 H new ATOM 0 HA CYS A 4 3.618 2.194 5.036 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.942 4.122 5.390 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.475 3.079 6.718 1.00 0.00 H new ATOM 46 N LYS A 5 3.714 4.819 6.973 1.00 0.00 N ATOM 47 CA LYS A 5 2.950 5.552 7.975 1.00 0.00 C ATOM 48 C LYS A 5 1.558 5.884 7.449 1.00 0.00 C ATOM 49 O LYS A 5 1.405 6.940 6.858 1.00 0.00 O ATOM 50 CB LYS A 5 3.680 6.845 8.342 1.00 0.00 C ATOM 51 CG LYS A 5 5.182 6.666 8.118 1.00 0.00 C ATOM 52 CD LYS A 5 5.499 6.819 6.630 1.00 0.00 C ATOM 53 CE LYS A 5 6.072 8.213 6.367 1.00 0.00 C ATOM 54 NZ LYS A 5 7.184 8.480 7.322 1.00 0.00 N1+ ATOM 55 OXT LYS A 5 0.664 5.077 7.645 1.00 0.00 O ATOM 0 H LYS A 5 4.709 5.040 6.948 1.00 0.00 H new ATOM 0 HA LYS A 5 2.851 4.925 8.861 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.307 7.670 7.735 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.485 7.102 9.383 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.737 7.405 8.696 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.498 5.683 8.469 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.214 6.057 6.320 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.596 6.669 6.038 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.435 8.281 5.341 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.292 8.966 6.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.917 9.048 6.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.818 9.001 8.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.594 7.578 7.638 1.00 0.00 H new TER 69 LYS A 5