USER MOD reduce.3.24.130724 H: found=0, std=0, add=32, rem=0, adj=0 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 10.205 3.564 3.618 1.00 0.00 N1+ HETATM 2 CA DAL A 1 9.351 4.087 4.722 1.00 0.00 C HETATM 3 CB DAL A 1 10.041 5.290 5.367 1.00 0.00 C HETATM 4 C DAL A 1 9.136 2.987 5.761 1.00 0.00 C HETATM 5 O DAL A 1 9.908 2.862 6.712 1.00 0.00 O HETATM 0 HB3 DAL A 1 11.008 4.984 5.767 1.00 0.00 H new HETATM 0 HB2 DAL A 1 10.188 6.069 4.619 1.00 0.00 H new HETATM 0 HA DAL A 1 8.384 4.398 4.327 1.00 0.00 H new HETATM 0 H2 DAL A 1 9.898 2.757 3.074 1.00 0.00 H new HETATM 0 H DAL A 1 11.096 4.013 3.406 1.00 0.00 H new ATOM 12 N PRO A 2 8.111 2.191 5.592 1.00 0.00 N ATOM 13 CA PRO A 2 7.163 2.316 4.455 1.00 0.00 C ATOM 14 C PRO A 2 6.092 3.369 4.716 1.00 0.00 C ATOM 15 O PRO A 2 5.828 4.216 3.862 1.00 0.00 O ATOM 16 CB PRO A 2 6.561 0.917 4.350 1.00 0.00 C ATOM 17 CG PRO A 2 6.594 0.372 5.742 1.00 0.00 C ATOM 18 CD PRO A 2 7.747 1.072 6.475 1.00 0.00 C ATOM 0 HA PRO A 2 7.649 2.644 3.536 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.542 0.955 3.966 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.136 0.291 3.668 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.647 0.556 6.250 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.745 -0.707 5.729 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.437 1.426 7.458 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.589 0.397 6.630 1.00 0.00 H new ATOM 26 N GLY A 3 5.489 3.333 5.900 1.00 0.00 N ATOM 27 CA GLY A 3 4.471 4.318 6.231 1.00 0.00 C ATOM 28 C GLY A 3 4.855 5.657 5.607 1.00 0.00 C ATOM 29 O GLY A 3 4.033 6.317 4.972 1.00 0.00 O ATOM 0 H GLY A 3 5.683 2.648 6.630 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.499 3.994 5.859 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.382 4.418 7.313 1.00 0.00 H new ATOM 33 N CYS A 4 6.124 6.046 5.784 1.00 0.00 N ATOM 34 CA CYS A 4 6.618 7.295 5.225 1.00 0.00 C ATOM 35 C CYS A 4 5.967 7.574 3.873 1.00 0.00 C ATOM 36 O CYS A 4 6.418 7.075 2.842 1.00 0.00 O ATOM 37 CB CYS A 4 8.139 7.220 5.058 1.00 0.00 C ATOM 38 SG CYS A 4 8.846 6.201 6.380 1.00 0.00 S ATOM 0 H CYS A 4 6.818 5.512 6.308 1.00 0.00 H new ATOM 0 HA CYS A 4 6.364 8.106 5.908 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.388 6.796 4.085 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.568 8.222 5.088 1.00 0.00 H new ATOM 43 N LYS A 5 4.906 8.374 3.886 1.00 0.00 N ATOM 44 CA LYS A 5 4.202 8.712 2.654 1.00 0.00 C ATOM 45 C LYS A 5 4.721 10.030 2.086 1.00 0.00 C ATOM 46 O LYS A 5 5.239 10.013 0.981 1.00 0.00 O ATOM 47 CB LYS A 5 2.699 8.824 2.925 1.00 0.00 C ATOM 48 CG LYS A 5 1.965 7.664 2.248 1.00 0.00 C ATOM 49 CD LYS A 5 0.610 7.453 2.926 1.00 0.00 C ATOM 50 CE LYS A 5 0.712 6.294 3.920 1.00 0.00 C ATOM 51 NZ LYS A 5 -0.601 6.104 4.599 1.00 0.00 N1+ ATOM 52 OXT LYS A 5 4.592 11.036 2.764 1.00 0.00 O ATOM 0 H LYS A 5 4.517 8.797 4.728 1.00 0.00 H new ATOM 0 HA LYS A 5 4.380 7.921 1.925 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.511 8.809 3.999 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.322 9.775 2.549 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.824 7.878 1.188 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.562 6.754 2.313 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.304 8.363 3.442 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -0.153 7.239 2.178 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.000 5.380 3.401 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.488 6.500 4.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.532 5.316 5.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -0.858 6.974 5.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -1.331 5.889 3.890 1.00 0.00 H new TER 66 LYS A 5