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 8.071 4.196 3.956 1.00 0.00 N HETATM 2 CA DBB A 1 6.926 3.876 3.078 1.00 0.00 C HETATM 3 C DBB A 1 7.263 4.236 1.635 1.00 0.00 C HETATM 4 O DBB A 1 7.657 3.368 0.855 1.00 0.00 O HETATM 5 CB DBB A 1 6.599 2.384 3.168 1.00 0.00 C HETATM 6 CG DBB A 1 5.338 2.103 2.342 1.00 0.00 C HETATM 0 HG3 DBB A 1 4.507 2.687 2.737 1.00 0.00 H new HETATM 0 HG2 DBB A 1 5.515 2.380 1.303 1.00 0.00 H new HETATM 0 HG1 DBB A 1 5.095 1.042 2.399 1.00 0.00 H new HETATM 0 HB3 DBB A 1 7.434 1.792 2.795 1.00 0.00 H new HETATM 0 HA DBB A 1 6.061 4.454 3.403 1.00 0.00 H new HETATM 0 H1 DBB A 1 8.011 4.016 4.958 1.00 0.00 H new HETATM 0 H DBB A 1 8.921 4.597 3.560 1.00 0.00 H new ATOM 15 N PRO A 2 7.105 5.483 1.250 1.00 0.00 N ATOM 16 CA PRO A 2 6.631 6.591 2.143 1.00 0.00 C ATOM 17 C PRO A 2 5.177 6.406 2.567 1.00 0.00 C ATOM 18 O PRO A 2 4.731 6.963 3.570 1.00 0.00 O ATOM 19 CB PRO A 2 6.788 7.861 1.291 1.00 0.00 C ATOM 20 CG PRO A 2 7.579 7.461 0.085 1.00 0.00 C ATOM 21 CD PRO A 2 7.361 5.964 -0.105 1.00 0.00 C ATOM 0 HA PRO A 2 7.201 6.627 3.072 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.815 8.259 1.004 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.300 8.644 1.850 1.00 0.00 H new ATOM 0 HG2 PRO A 2 7.250 8.015 -0.795 1.00 0.00 H new ATOM 0 HG3 PRO A 2 8.637 7.683 0.225 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.520 5.762 -0.768 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.236 5.483 -0.543 1.00 0.00 H new ATOM 29 N GLY A 3 4.460 5.590 1.809 1.00 0.00 N ATOM 30 CA GLY A 3 3.074 5.292 2.111 1.00 0.00 C ATOM 31 C GLY A 3 2.968 4.723 3.512 1.00 0.00 C ATOM 32 O GLY A 3 2.041 5.034 4.260 1.00 0.00 O ATOM 0 H GLY A 3 4.820 5.122 0.977 1.00 0.00 H new ATOM 0 HA2 GLY A 3 2.471 6.196 2.029 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.679 4.579 1.387 1.00 0.00 H new ATOM 36 N CYS A 4 3.936 3.878 3.844 1.00 0.00 N ATOM 37 CA CYS A 4 3.990 3.235 5.145 1.00 0.00 C ATOM 38 C CYS A 4 3.109 3.976 6.160 1.00 0.00 C ATOM 39 O CYS A 4 1.890 3.802 6.164 1.00 0.00 O ATOM 40 CB CYS A 4 5.443 3.207 5.640 1.00 0.00 C ATOM 41 SG CYS A 4 6.349 1.814 4.889 1.00 0.00 S ATOM 0 H CYS A 4 4.701 3.622 3.220 1.00 0.00 H new ATOM 0 HA CYS A 4 3.614 2.217 5.046 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.936 4.146 5.390 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.461 3.117 6.726 1.00 0.00 H new ATOM 46 N LYS A 5 3.715 4.798 7.015 1.00 0.00 N ATOM 47 CA LYS A 5 2.949 5.540 8.010 1.00 0.00 C ATOM 48 C LYS A 5 2.231 6.720 7.362 1.00 0.00 C ATOM 49 O LYS A 5 2.219 6.784 6.144 1.00 0.00 O ATOM 50 CB LYS A 5 3.880 6.050 9.112 1.00 0.00 C ATOM 51 CG LYS A 5 4.989 6.903 8.491 1.00 0.00 C ATOM 52 CD LYS A 5 5.933 7.399 9.590 1.00 0.00 C ATOM 53 CE LYS A 5 7.336 6.838 9.353 1.00 0.00 C ATOM 54 NZ LYS A 5 8.170 7.054 10.569 1.00 0.00 N1+ ATOM 55 OXT LYS A 5 1.704 7.542 8.094 1.00 0.00 O ATOM 0 H LYS A 5 4.721 4.965 7.038 1.00 0.00 H new ATOM 0 HA LYS A 5 2.206 4.870 8.443 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.316 6.639 9.835 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.314 5.210 9.654 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.544 6.318 7.758 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.555 7.751 7.960 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.962 8.489 9.594 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.566 7.086 10.567 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.280 5.774 9.122 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.794 7.327 8.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.124 6.673 10.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 8.234 8.072 10.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.735 6.568 11.379 1.00 0.00 H new TER 69 LYS A 5