USER MOD reduce.3.24.130724 H: found=0, std=0, add=32, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 33 hydrogens (6 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 DAL HB1 : A 1 DAL CB : A 4 CYS SG :(H bumps) USER MOD Single : A 5 LYS NZ :NH3+ 155:sc= -0.0845 (180deg=-0.54) USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 10.142 3.683 3.517 1.00 0.00 N1+ HETATM 2 CA DAL A 1 9.302 4.146 4.657 1.00 0.00 C HETATM 3 CB DAL A 1 9.964 5.359 5.312 1.00 0.00 C HETATM 4 C DAL A 1 9.162 3.014 5.675 1.00 0.00 C HETATM 5 O DAL A 1 9.976 2.887 6.590 1.00 0.00 O HETATM 0 HB3 DAL A 1 10.953 5.081 5.677 1.00 0.00 H new HETATM 0 HB2 DAL A 1 10.059 6.161 4.580 1.00 0.00 H new HETATM 0 HA DAL A 1 8.312 4.428 4.297 1.00 0.00 H new HETATM 0 H2 DAL A 1 9.850 2.878 2.962 1.00 0.00 H new HETATM 0 H DAL A 1 11.009 4.171 3.291 1.00 0.00 H new ATOM 12 N PRO A 2 8.155 2.191 5.527 1.00 0.00 N ATOM 13 CA PRO A 2 7.155 2.315 4.433 1.00 0.00 C ATOM 14 C PRO A 2 6.076 3.341 4.757 1.00 0.00 C ATOM 15 O PRO A 2 5.754 4.190 3.926 1.00 0.00 O ATOM 16 CB PRO A 2 6.576 0.905 4.331 1.00 0.00 C ATOM 17 CG PRO A 2 6.682 0.339 5.710 1.00 0.00 C ATOM 18 CD PRO A 2 7.862 1.040 6.397 1.00 0.00 C ATOM 0 HA PRO A 2 7.594 2.668 3.500 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.540 0.928 3.993 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.132 0.302 3.614 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.759 0.504 6.266 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.843 -0.738 5.673 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.602 1.360 7.406 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.723 0.377 6.484 1.00 0.00 H new ATOM 26 N GLY A 3 5.531 3.278 5.967 1.00 0.00 N ATOM 27 CA GLY A 3 4.510 4.238 6.358 1.00 0.00 C ATOM 28 C GLY A 3 4.828 5.589 5.724 1.00 0.00 C ATOM 29 O GLY A 3 3.964 6.223 5.120 1.00 0.00 O ATOM 0 H GLY A 3 5.773 2.588 6.679 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.527 3.894 6.037 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.476 4.330 7.444 1.00 0.00 H new ATOM 33 N CYS A 4 6.090 6.017 5.856 1.00 0.00 N ATOM 34 CA CYS A 4 6.523 7.281 5.283 1.00 0.00 C ATOM 35 C CYS A 4 5.896 7.492 3.908 1.00 0.00 C ATOM 36 O CYS A 4 6.232 6.796 2.949 1.00 0.00 O ATOM 37 CB CYS A 4 8.050 7.297 5.160 1.00 0.00 C ATOM 38 SG CYS A 4 8.770 6.185 6.398 1.00 0.00 S ATOM 0 H CYS A 4 6.819 5.505 6.353 1.00 0.00 H new ATOM 0 HA CYS A 4 6.201 8.088 5.941 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.348 6.985 4.159 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.426 8.310 5.303 1.00 0.00 H new ATOM 43 N LYS A 5 4.984 8.454 3.820 1.00 0.00 N ATOM 44 CA LYS A 5 4.316 8.748 2.556 1.00 0.00 C ATOM 45 C LYS A 5 5.307 8.680 1.398 1.00 0.00 C ATOM 46 O LYS A 5 5.375 7.641 0.762 1.00 0.00 O ATOM 47 CB LYS A 5 3.684 10.140 2.609 1.00 0.00 C ATOM 48 CG LYS A 5 2.218 10.021 3.029 1.00 0.00 C ATOM 49 CD LYS A 5 2.140 9.617 4.503 1.00 0.00 C ATOM 50 CE LYS A 5 1.005 8.610 4.698 1.00 0.00 C ATOM 51 NZ LYS A 5 1.319 7.357 3.955 1.00 0.00 N1+ ATOM 52 OXT LYS A 5 5.982 9.669 1.164 1.00 0.00 O ATOM 0 H LYS A 5 4.691 9.040 4.602 1.00 0.00 H new ATOM 0 HA LYS A 5 3.537 8.003 2.397 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.225 10.770 3.315 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.756 10.621 1.633 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.706 10.971 2.874 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.711 9.281 2.411 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.086 9.180 4.822 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.970 10.497 5.124 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.875 8.394 5.758 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.065 9.031 4.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.818 6.558 4.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.015 7.455 2.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.344 7.182 3.987 1.00 0.00 H new TER 66 LYS A 5