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 8.062 4.179 4.039 1.00 0.00 N HETATM 2 CA DBB A 1 6.943 3.877 3.121 1.00 0.00 C HETATM 3 C DBB A 1 7.320 4.262 1.692 1.00 0.00 C HETATM 4 O DBB A 1 7.764 3.412 0.918 1.00 0.00 O HETATM 5 CB DBB A 1 6.613 2.384 3.175 1.00 0.00 C HETATM 6 CG DBB A 1 5.377 2.120 2.306 1.00 0.00 C HETATM 0 HG3 DBB A 1 4.535 2.698 2.686 1.00 0.00 H new HETATM 0 HG2 DBB A 1 5.585 2.415 1.278 1.00 0.00 H new HETATM 0 HG1 DBB A 1 5.131 1.059 2.336 1.00 0.00 H new HETATM 0 HB3 DBB A 1 7.459 1.797 2.817 1.00 0.00 H new HETATM 0 HA DBB A 1 6.070 4.452 3.431 1.00 0.00 H new HETATM 0 H1 DBB A 1 7.972 3.980 5.035 1.00 0.00 H new HETATM 0 H DBB A 1 8.924 4.586 3.676 1.00 0.00 H new ATOM 15 N PRO A 2 7.145 5.511 1.311 1.00 0.00 N ATOM 16 CA PRO A 2 6.611 6.601 2.196 1.00 0.00 C ATOM 17 C PRO A 2 5.164 6.349 2.607 1.00 0.00 C ATOM 18 O PRO A 2 4.719 6.789 3.667 1.00 0.00 O ATOM 19 CB PRO A 2 6.715 7.871 1.340 1.00 0.00 C ATOM 20 CG PRO A 2 7.580 7.516 0.173 1.00 0.00 C ATOM 21 CD PRO A 2 7.439 6.011 -0.030 1.00 0.00 C ATOM 0 HA PRO A 2 7.170 6.669 3.129 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.730 8.199 1.009 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.149 8.691 1.911 1.00 0.00 H new ATOM 0 HG2 PRO A 2 7.269 8.058 -0.720 1.00 0.00 H new ATOM 0 HG3 PRO A 2 8.619 7.786 0.364 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.639 5.774 -0.731 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.353 5.573 -0.430 1.00 0.00 H new ATOM 29 N GLY A 3 4.453 5.610 1.771 1.00 0.00 N ATOM 30 CA GLY A 3 3.078 5.259 2.052 1.00 0.00 C ATOM 31 C GLY A 3 2.962 4.710 3.461 1.00 0.00 C ATOM 32 O GLY A 3 2.028 5.033 4.194 1.00 0.00 O ATOM 0 H GLY A 3 4.811 5.242 0.890 1.00 0.00 H new ATOM 0 HA2 GLY A 3 2.440 6.136 1.940 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.729 4.517 1.334 1.00 0.00 H new ATOM 36 N CYS A 4 3.927 3.868 3.816 1.00 0.00 N ATOM 37 CA CYS A 4 3.963 3.243 5.129 1.00 0.00 C ATOM 38 C CYS A 4 3.087 4.011 6.129 1.00 0.00 C ATOM 39 O CYS A 4 1.861 3.908 6.077 1.00 0.00 O ATOM 40 CB CYS A 4 5.411 3.189 5.636 1.00 0.00 C ATOM 41 SG CYS A 4 6.304 1.790 4.878 1.00 0.00 S ATOM 0 H CYS A 4 4.700 3.603 3.205 1.00 0.00 H new ATOM 0 HA CYS A 4 3.569 2.231 5.040 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.920 4.123 5.400 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.419 3.087 6.721 1.00 0.00 H new ATOM 46 N LYS A 5 3.717 4.773 7.029 1.00 0.00 N ATOM 47 CA LYS A 5 2.993 5.555 8.032 1.00 0.00 C ATOM 48 C LYS A 5 1.497 5.259 8.005 1.00 0.00 C ATOM 49 O LYS A 5 1.117 4.181 8.431 1.00 0.00 O ATOM 50 CB LYS A 5 3.222 7.046 7.784 1.00 0.00 C ATOM 51 CG LYS A 5 4.715 7.304 7.569 1.00 0.00 C ATOM 52 CD LYS A 5 4.908 8.658 6.885 1.00 0.00 C ATOM 53 CE LYS A 5 6.391 9.037 6.910 1.00 0.00 C ATOM 54 NZ LYS A 5 6.609 10.130 7.899 1.00 0.00 N1+ ATOM 55 OXT LYS A 5 0.752 6.115 7.557 1.00 0.00 O ATOM 0 H LYS A 5 4.732 4.864 7.082 1.00 0.00 H new ATOM 0 HA LYS A 5 3.375 5.275 9.014 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.656 7.371 6.911 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.860 7.627 8.633 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.238 7.290 8.525 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.147 6.512 6.958 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.551 8.612 5.856 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.318 9.421 7.393 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.995 8.168 7.173 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.711 9.359 5.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.617 10.387 7.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.044 10.960 7.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.319 9.806 8.844 1.00 0.00 H new TER 69 LYS A 5