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 10.194 3.552 3.577 1.00 0.00 N1+ HETATM 2 CA DAL A 1 9.352 4.104 4.675 1.00 0.00 C HETATM 3 CB DAL A 1 10.026 5.353 5.248 1.00 0.00 C HETATM 4 C DAL A 1 9.191 3.050 5.769 1.00 0.00 C HETATM 5 O DAL A 1 9.986 2.990 6.708 1.00 0.00 O HETATM 0 HB3 DAL A 1 11.009 5.089 5.639 1.00 0.00 H new HETATM 0 HB2 DAL A 1 10.137 6.100 4.462 1.00 0.00 H new HETATM 0 HA DAL A 1 8.368 4.371 4.289 1.00 0.00 H new HETATM 0 H2 DAL A 1 9.896 2.714 3.078 1.00 0.00 H new HETATM 0 H DAL A 1 11.068 4.012 3.324 1.00 0.00 H new ATOM 12 N PRO A 2 8.186 2.218 5.660 1.00 0.00 N ATOM 13 CA PRO A 2 7.210 2.263 4.540 1.00 0.00 C ATOM 14 C PRO A 2 6.110 3.288 4.780 1.00 0.00 C ATOM 15 O PRO A 2 5.806 4.095 3.901 1.00 0.00 O ATOM 16 CB PRO A 2 6.656 0.840 4.509 1.00 0.00 C ATOM 17 CG PRO A 2 6.728 0.364 5.926 1.00 0.00 C ATOM 18 CD PRO A 2 7.873 1.132 6.601 1.00 0.00 C ATOM 0 HA PRO A 2 7.664 2.569 3.597 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.631 0.824 4.139 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.243 0.202 3.848 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.785 0.546 6.442 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.910 -0.710 5.963 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.572 1.522 7.573 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.738 0.490 6.770 1.00 0.00 H new ATOM 26 N GLY A 3 5.526 3.274 5.974 1.00 0.00 N ATOM 27 CA GLY A 3 4.480 4.237 6.286 1.00 0.00 C ATOM 28 C GLY A 3 4.816 5.570 5.625 1.00 0.00 C ATOM 29 O GLY A 3 3.964 6.195 4.995 1.00 0.00 O ATOM 0 H GLY A 3 5.753 2.622 6.725 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.516 3.873 5.931 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.395 4.363 7.365 1.00 0.00 H new ATOM 33 N CYS A 4 6.079 5.994 5.764 1.00 0.00 N ATOM 34 CA CYS A 4 6.527 7.242 5.167 1.00 0.00 C ATOM 35 C CYS A 4 5.806 7.497 3.848 1.00 0.00 C ATOM 36 O CYS A 4 5.993 6.767 2.875 1.00 0.00 O ATOM 37 CB CYS A 4 8.039 7.190 4.926 1.00 0.00 C ATOM 38 SG CYS A 4 8.836 6.266 6.266 1.00 0.00 S ATOM 0 H CYS A 4 6.798 5.490 6.282 1.00 0.00 H new ATOM 0 HA CYS A 4 6.296 8.056 5.854 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.249 6.715 3.968 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.445 8.201 4.876 1.00 0.00 H new ATOM 43 N LYS A 5 4.982 8.538 3.824 1.00 0.00 N ATOM 44 CA LYS A 5 4.235 8.882 2.618 1.00 0.00 C ATOM 45 C LYS A 5 5.108 9.689 1.661 1.00 0.00 C ATOM 46 O LYS A 5 5.127 10.902 1.789 1.00 0.00 O ATOM 47 CB LYS A 5 2.993 9.695 2.987 1.00 0.00 C ATOM 48 CG LYS A 5 2.023 9.715 1.803 1.00 0.00 C ATOM 49 CD LYS A 5 1.072 10.905 1.942 1.00 0.00 C ATOM 50 CE LYS A 5 0.234 11.044 0.669 1.00 0.00 C ATOM 51 NZ LYS A 5 0.476 12.382 0.059 1.00 0.00 N1+ ATOM 52 OXT LYS A 5 5.743 9.081 0.816 1.00 0.00 O ATOM 0 H LYS A 5 4.814 9.155 4.619 1.00 0.00 H new ATOM 0 HA LYS A 5 3.931 7.959 2.125 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.508 9.260 3.861 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.278 10.713 3.254 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.577 9.786 0.867 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.456 8.785 1.768 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.421 10.764 2.805 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.640 11.819 2.117 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.495 10.257 -0.039 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -0.824 10.925 0.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.093 12.477 -0.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.206 13.125 0.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.484 12.478 -0.178 1.00 0.00 H new TER 66 LYS A 5