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+ 152:sc= -0.222 (180deg=-1.47!) USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 10.169 3.626 3.576 1.00 0.00 N1+ HETATM 2 CA DAL A 1 9.324 4.110 4.704 1.00 0.00 C HETATM 3 CB DAL A 1 10.009 5.301 5.376 1.00 0.00 C HETATM 4 C DAL A 1 9.132 2.980 5.714 1.00 0.00 C HETATM 5 O DAL A 1 9.917 2.833 6.651 1.00 0.00 O HETATM 0 HB3 DAL A 1 10.983 4.993 5.757 1.00 0.00 H new HETATM 0 HB2 DAL A 1 10.140 6.103 4.649 1.00 0.00 H new HETATM 0 HA DAL A 1 8.350 4.423 4.328 1.00 0.00 H new HETATM 0 H2 DAL A 1 9.863 2.832 3.014 1.00 0.00 H new HETATM 0 H DAL A 1 11.054 4.089 3.366 1.00 0.00 H new ATOM 12 N PRO A 2 8.108 2.183 5.538 1.00 0.00 N ATOM 13 CA PRO A 2 7.143 2.335 4.417 1.00 0.00 C ATOM 14 C PRO A 2 6.082 3.389 4.712 1.00 0.00 C ATOM 15 O PRO A 2 5.815 4.254 3.879 1.00 0.00 O ATOM 16 CB PRO A 2 6.534 0.941 4.293 1.00 0.00 C ATOM 17 CG PRO A 2 6.584 0.370 5.674 1.00 0.00 C ATOM 18 CD PRO A 2 7.762 1.039 6.395 1.00 0.00 C ATOM 0 HA PRO A 2 7.617 2.679 3.497 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.510 0.990 3.923 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.097 0.326 3.591 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.650 0.559 6.203 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.717 -0.711 5.639 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.483 1.363 7.398 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.603 0.354 6.504 1.00 0.00 H new ATOM 26 N GLY A 3 5.491 3.332 5.901 1.00 0.00 N ATOM 27 CA GLY A 3 4.482 4.315 6.262 1.00 0.00 C ATOM 28 C GLY A 3 4.859 5.663 5.652 1.00 0.00 C ATOM 29 O GLY A 3 4.031 6.328 5.029 1.00 0.00 O ATOM 0 H GLY A 3 5.689 2.631 6.615 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.503 3.999 5.901 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.410 4.400 7.346 1.00 0.00 H new ATOM 33 N CYS A 4 6.128 6.054 5.826 1.00 0.00 N ATOM 34 CA CYS A 4 6.612 7.311 5.278 1.00 0.00 C ATOM 35 C CYS A 4 6.000 7.571 3.904 1.00 0.00 C ATOM 36 O CYS A 4 6.500 7.085 2.890 1.00 0.00 O ATOM 37 CB CYS A 4 8.139 7.273 5.163 1.00 0.00 C ATOM 38 SG CYS A 4 8.815 6.167 6.429 1.00 0.00 S ATOM 0 H CYS A 4 6.827 5.517 6.339 1.00 0.00 H new ATOM 0 HA CYS A 4 6.317 8.117 5.949 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.431 6.928 4.171 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.548 8.276 5.285 1.00 0.00 H new ATOM 43 N LYS A 5 4.916 8.339 3.881 1.00 0.00 N ATOM 44 CA LYS A 5 4.244 8.656 2.626 1.00 0.00 C ATOM 45 C LYS A 5 5.182 9.415 1.692 1.00 0.00 C ATOM 46 O LYS A 5 4.684 10.096 0.811 1.00 0.00 O ATOM 47 CB LYS A 5 2.999 9.502 2.898 1.00 0.00 C ATOM 48 CG LYS A 5 1.755 8.614 2.835 1.00 0.00 C ATOM 49 CD LYS A 5 1.256 8.537 1.390 1.00 0.00 C ATOM 50 CE LYS A 5 0.686 7.144 1.121 1.00 0.00 C ATOM 51 NZ LYS A 5 -0.076 6.680 2.315 1.00 0.00 N1+ ATOM 52 OXT LYS A 5 6.383 9.305 1.874 1.00 0.00 O ATOM 0 H LYS A 5 4.487 8.751 4.710 1.00 0.00 H new ATOM 0 HA LYS A 5 3.951 7.721 2.148 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.073 9.973 3.878 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.924 10.304 2.164 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.989 7.615 3.204 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.974 9.017 3.480 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.491 9.294 1.217 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.073 8.747 0.700 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.035 7.168 0.247 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.493 6.446 0.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.822 6.020 2.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.569 6.197 2.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -0.507 7.498 2.791 1.00 0.00 H new TER 66 LYS A 5