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+ -149:sc= 1.31 (180deg=0.315) USER MOD ----------------------------------------------------------------- HETATM 1 N DBB A 1 8.048 4.153 3.855 1.00 0.00 N HETATM 2 CA DBB A 1 6.878 3.860 3.001 1.00 0.00 C HETATM 3 C DBB A 1 7.177 4.249 1.557 1.00 0.00 C HETATM 4 O DBB A 1 7.516 3.393 0.740 1.00 0.00 O HETATM 5 CB DBB A 1 6.547 2.365 3.056 1.00 0.00 C HETATM 6 CG DBB A 1 5.250 2.116 2.278 1.00 0.00 C HETATM 0 HG3 DBB A 1 4.440 2.690 2.728 1.00 0.00 H new HETATM 0 HG2 DBB A 1 5.382 2.426 1.242 1.00 0.00 H new HETATM 0 HG1 DBB A 1 5.004 1.055 2.310 1.00 0.00 H new HETATM 0 HB3 DBB A 1 7.362 1.782 2.627 1.00 0.00 H new HETATM 0 HA DBB A 1 6.028 4.435 3.368 1.00 0.00 H new HETATM 0 H1 DBB A 1 8.014 3.951 4.854 1.00 0.00 H new HETATM 0 H DBB A 1 8.890 4.557 3.445 1.00 0.00 H new ATOM 15 N PRO A 2 7.039 5.507 1.212 1.00 0.00 N ATOM 16 CA PRO A 2 6.629 6.600 2.152 1.00 0.00 C ATOM 17 C PRO A 2 5.165 6.489 2.572 1.00 0.00 C ATOM 18 O PRO A 2 4.709 7.200 3.467 1.00 0.00 O ATOM 19 CB PRO A 2 6.866 7.893 1.355 1.00 0.00 C ATOM 20 CG PRO A 2 7.583 7.492 0.104 1.00 0.00 C ATOM 21 CD PRO A 2 7.254 6.022 -0.136 1.00 0.00 C ATOM 0 HA PRO A 2 7.196 6.558 3.082 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.921 8.384 1.121 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.459 8.602 1.932 1.00 0.00 H new ATOM 0 HG2 PRO A 2 7.262 8.103 -0.739 1.00 0.00 H new ATOM 0 HG3 PRO A 2 8.658 7.636 0.211 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.367 5.904 -0.759 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.069 5.504 -0.640 1.00 0.00 H new ATOM 29 N GLY A 3 4.448 5.572 1.936 1.00 0.00 N ATOM 30 CA GLY A 3 3.052 5.340 2.259 1.00 0.00 C ATOM 31 C GLY A 3 2.963 4.703 3.629 1.00 0.00 C ATOM 32 O GLY A 3 2.055 4.978 4.412 1.00 0.00 O ATOM 0 H GLY A 3 4.814 4.977 1.192 1.00 0.00 H new ATOM 0 HA2 GLY A 3 2.501 6.280 2.244 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.595 4.691 1.512 1.00 0.00 H new ATOM 36 N CYS A 4 3.933 3.841 3.890 1.00 0.00 N ATOM 37 CA CYS A 4 4.023 3.128 5.145 1.00 0.00 C ATOM 38 C CYS A 4 3.169 3.798 6.227 1.00 0.00 C ATOM 39 O CYS A 4 2.064 3.342 6.520 1.00 0.00 O ATOM 40 CB CYS A 4 5.489 3.092 5.594 1.00 0.00 C ATOM 41 SG CYS A 4 6.378 1.735 4.765 1.00 0.00 S ATOM 0 H CYS A 4 4.680 3.619 3.232 1.00 0.00 H new ATOM 0 HA CYS A 4 3.647 2.115 4.999 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.969 4.043 5.364 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.541 2.962 6.675 1.00 0.00 H new ATOM 46 N LYS A 5 3.677 4.878 6.814 1.00 0.00 N ATOM 47 CA LYS A 5 2.940 5.590 7.853 1.00 0.00 C ATOM 48 C LYS A 5 2.561 6.987 7.374 1.00 0.00 C ATOM 49 O LYS A 5 3.176 7.456 6.430 1.00 0.00 O ATOM 50 CB LYS A 5 3.780 5.695 9.134 1.00 0.00 C ATOM 51 CG LYS A 5 5.237 6.033 8.793 1.00 0.00 C ATOM 52 CD LYS A 5 5.412 7.555 8.719 1.00 0.00 C ATOM 53 CE LYS A 5 6.441 7.910 7.641 1.00 0.00 C ATOM 54 NZ LYS A 5 5.735 8.373 6.413 1.00 0.00 N1+ ATOM 55 OXT LYS A 5 1.662 7.569 7.959 1.00 0.00 O ATOM 0 H LYS A 5 4.589 5.277 6.590 1.00 0.00 H new ATOM 0 HA LYS A 5 2.031 5.028 8.070 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.365 6.463 9.786 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.737 4.754 9.682 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.903 5.617 9.549 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.512 5.579 7.841 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.457 8.029 8.492 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.738 7.940 9.685 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.110 8.690 8.005 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.059 7.041 7.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.295 8.120 5.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.802 7.917 6.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.614 9.405 6.450 1.00 0.00 H new TER 69 LYS A 5