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 10.228 3.502 3.656 1.00 0.00 N1+ HETATM 2 CA DAL A 1 9.372 4.065 4.738 1.00 0.00 C HETATM 3 CB DAL A 1 10.071 5.276 5.356 1.00 0.00 C HETATM 4 C DAL A 1 9.135 2.996 5.803 1.00 0.00 C HETATM 5 O DAL A 1 9.892 2.892 6.769 1.00 0.00 O HETATM 0 HB3 DAL A 1 11.030 4.969 5.772 1.00 0.00 H new HETATM 0 HB2 DAL A 1 10.234 6.033 4.589 1.00 0.00 H new HETATM 0 HA DAL A 1 8.412 4.378 4.327 1.00 0.00 H new HETATM 0 H2 DAL A 1 9.916 2.685 3.132 1.00 0.00 H new HETATM 0 H DAL A 1 11.126 3.934 3.440 1.00 0.00 H new ATOM 12 N PRO A 2 8.107 2.203 5.641 1.00 0.00 N ATOM 13 CA PRO A 2 7.176 2.304 4.487 1.00 0.00 C ATOM 14 C PRO A 2 6.103 3.363 4.708 1.00 0.00 C ATOM 15 O PRO A 2 5.857 4.193 3.835 1.00 0.00 O ATOM 16 CB PRO A 2 6.575 0.901 4.407 1.00 0.00 C ATOM 17 CG PRO A 2 6.583 0.392 5.814 1.00 0.00 C ATOM 18 CD PRO A 2 7.722 1.111 6.549 1.00 0.00 C ATOM 0 HA PRO A 2 7.674 2.612 3.568 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.563 0.928 4.004 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.162 0.258 3.752 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.627 0.588 6.300 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.734 -0.687 5.832 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.393 1.494 7.515 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.559 0.439 6.741 1.00 0.00 H new ATOM 26 N GLY A 3 5.477 3.349 5.882 1.00 0.00 N ATOM 27 CA GLY A 3 4.455 4.341 6.176 1.00 0.00 C ATOM 28 C GLY A 3 4.861 5.675 5.554 1.00 0.00 C ATOM 29 O GLY A 3 4.053 6.342 4.907 1.00 0.00 O ATOM 0 H GLY A 3 5.656 2.677 6.628 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.492 4.018 5.779 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.335 4.450 7.254 1.00 0.00 H new ATOM 33 N CYS A 4 6.132 6.051 5.745 1.00 0.00 N ATOM 34 CA CYS A 4 6.645 7.293 5.190 1.00 0.00 C ATOM 35 C CYS A 4 5.973 7.604 3.855 1.00 0.00 C ATOM 36 O CYS A 4 6.434 7.166 2.800 1.00 0.00 O ATOM 37 CB CYS A 4 8.160 7.186 4.991 1.00 0.00 C ATOM 38 SG CYS A 4 8.881 6.221 6.344 1.00 0.00 S ATOM 0 H CYS A 4 6.814 5.511 6.278 1.00 0.00 H new ATOM 0 HA CYS A 4 6.425 8.101 5.888 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.379 6.711 4.035 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.605 8.181 4.962 1.00 0.00 H new ATOM 43 N LYS A 5 4.883 8.362 3.908 1.00 0.00 N ATOM 44 CA LYS A 5 4.158 8.724 2.696 1.00 0.00 C ATOM 45 C LYS A 5 4.294 10.218 2.415 1.00 0.00 C ATOM 46 O LYS A 5 4.741 10.559 1.332 1.00 0.00 O ATOM 47 CB LYS A 5 2.678 8.365 2.846 1.00 0.00 C ATOM 48 CG LYS A 5 2.164 8.870 4.195 1.00 0.00 C ATOM 49 CD LYS A 5 0.763 8.311 4.450 1.00 0.00 C ATOM 50 CE LYS A 5 0.166 8.976 5.692 1.00 0.00 C ATOM 51 NZ LYS A 5 -1.234 9.401 5.403 1.00 0.00 N1+ ATOM 52 OXT LYS A 5 3.949 10.998 3.287 1.00 0.00 O ATOM 0 H LYS A 5 4.485 8.735 4.770 1.00 0.00 H new ATOM 0 HA LYS A 5 4.585 8.168 1.861 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.101 8.810 2.035 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.546 7.285 2.776 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.840 8.562 4.992 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.139 9.960 4.202 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.125 8.492 3.585 1.00 0.00 H new ATOM 0 HD3 LYS A 5 0.811 7.231 4.590 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.181 8.282 6.532 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.767 9.838 5.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.641 9.853 6.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -1.235 10.077 4.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -1.804 8.569 5.148 1.00 0.00 H new TER 66 LYS A 5