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 8.099 4.201 3.927 1.00 0.00 N HETATM 2 CA DBB A 1 6.938 3.882 3.073 1.00 0.00 C HETATM 3 C DBB A 1 7.243 4.246 1.625 1.00 0.00 C HETATM 4 O DBB A 1 7.617 3.382 0.831 1.00 0.00 O HETATM 5 CB DBB A 1 6.614 2.389 3.158 1.00 0.00 C HETATM 6 CG DBB A 1 5.354 2.113 2.330 1.00 0.00 C HETATM 0 HG3 DBB A 1 4.523 2.696 2.727 1.00 0.00 H new HETATM 0 HG2 DBB A 1 5.532 2.395 1.292 1.00 0.00 H new HETATM 0 HG1 DBB A 1 5.110 1.052 2.381 1.00 0.00 H new HETATM 0 HB3 DBB A 1 7.450 1.799 2.783 1.00 0.00 H new HETATM 0 HA DBB A 1 6.081 4.458 3.423 1.00 0.00 H new HETATM 0 H1 DBB A 1 8.060 4.018 4.930 1.00 0.00 H new HETATM 0 H DBB A 1 8.940 4.605 3.514 1.00 0.00 H new ATOM 15 N PRO A 2 7.070 5.491 1.252 1.00 0.00 N ATOM 16 CA PRO A 2 6.618 6.585 2.170 1.00 0.00 C ATOM 17 C PRO A 2 5.163 6.412 2.585 1.00 0.00 C ATOM 18 O PRO A 2 4.713 6.975 3.582 1.00 0.00 O ATOM 19 CB PRO A 2 6.808 7.860 1.349 1.00 0.00 C ATOM 20 CG PRO A 2 6.797 7.428 -0.081 1.00 0.00 C ATOM 21 CD PRO A 2 7.275 5.975 -0.116 1.00 0.00 C ATOM 0 HA PRO A 2 7.181 6.595 3.103 1.00 0.00 H new ATOM 0 HB2 PRO A 2 6.010 8.576 1.548 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.747 8.352 1.602 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.795 7.514 -0.502 1.00 0.00 H new ATOM 0 HG3 PRO A 2 7.450 8.063 -0.680 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.705 5.387 -0.835 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.323 5.908 -0.408 1.00 0.00 H new ATOM 29 N GLY A 3 4.451 5.592 1.826 1.00 0.00 N ATOM 30 CA GLY A 3 3.066 5.297 2.123 1.00 0.00 C ATOM 31 C GLY A 3 2.963 4.716 3.518 1.00 0.00 C ATOM 32 O GLY A 3 2.035 5.013 4.269 1.00 0.00 O ATOM 0 H GLY A 3 4.815 5.120 0.998 1.00 0.00 H new ATOM 0 HA2 GLY A 3 2.466 6.204 2.050 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.668 4.592 1.393 1.00 0.00 H new ATOM 36 N CYS A 4 3.941 3.877 3.842 1.00 0.00 N ATOM 37 CA CYS A 4 4.001 3.223 5.138 1.00 0.00 C ATOM 38 C CYS A 4 3.120 3.954 6.158 1.00 0.00 C ATOM 39 O CYS A 4 1.909 3.742 6.197 1.00 0.00 O ATOM 40 CB CYS A 4 5.453 3.196 5.634 1.00 0.00 C ATOM 41 SG CYS A 4 6.365 1.812 4.876 1.00 0.00 S ATOM 0 H CYS A 4 4.709 3.634 3.216 1.00 0.00 H new ATOM 0 HA CYS A 4 3.631 2.204 5.030 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.944 4.138 5.391 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.470 3.099 6.720 1.00 0.00 H new ATOM 46 N LYS A 5 3.722 4.813 6.980 1.00 0.00 N ATOM 47 CA LYS A 5 2.959 5.553 7.978 1.00 0.00 C ATOM 48 C LYS A 5 2.023 4.619 8.739 1.00 0.00 C ATOM 49 O LYS A 5 1.349 5.091 9.639 1.00 0.00 O ATOM 50 CB LYS A 5 2.143 6.655 7.299 1.00 0.00 C ATOM 51 CG LYS A 5 3.042 7.443 6.342 1.00 0.00 C ATOM 52 CD LYS A 5 3.840 8.484 7.128 1.00 0.00 C ATOM 53 CE LYS A 5 5.193 8.710 6.450 1.00 0.00 C ATOM 54 NZ LYS A 5 5.579 10.144 6.572 1.00 0.00 N1+ ATOM 55 OXT LYS A 5 1.996 3.444 8.411 1.00 0.00 O ATOM 0 H LYS A 5 4.723 5.010 6.974 1.00 0.00 H new ATOM 0 HA LYS A 5 3.658 6.001 8.684 1.00 0.00 H new ATOM 0 HB2 LYS A 5 1.307 6.218 6.752 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.719 7.323 8.049 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.720 6.766 5.823 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.437 7.934 5.580 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.285 9.421 7.178 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.987 8.146 8.154 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.952 8.078 6.911 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.137 8.426 5.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.499 10.296 6.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.859 10.738 6.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.649 10.400 7.577 1.00 0.00 H new TER 69 LYS A 5