USER MOD reduce.3.24.130724 H: found=0, std=0, add=30, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 31 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 HB3 : A 1 DAL CB : A 4 CYS SG :(H bumps) USER MOD Single : A 5 THR OG1 : rot -62:sc= 1.13 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 2.433 6.194 6.233 1.00 0.00 N1+ HETATM 2 CA DAL A 1 3.070 5.392 5.150 1.00 0.00 C HETATM 3 CB DAL A 1 3.273 3.956 5.636 1.00 0.00 C HETATM 4 C DAL A 1 4.413 6.012 4.784 1.00 0.00 C HETATM 5 O DAL A 1 4.986 5.702 3.739 1.00 0.00 O HETATM 0 HB2 DAL A 1 2.308 3.519 5.893 1.00 0.00 H new HETATM 0 HB1 DAL A 1 3.739 3.367 4.846 1.00 0.00 H new HETATM 0 HA DAL A 1 2.428 5.385 4.269 1.00 0.00 H new HETATM 0 H2 DAL A 1 2.223 7.181 6.081 1.00 0.00 H new HETATM 0 H DAL A 1 2.207 5.756 7.126 1.00 0.00 H new ATOM 12 N LEU A 2 4.913 6.888 5.650 1.00 0.00 N ATOM 13 CA LEU A 2 6.193 7.540 5.403 1.00 0.00 C ATOM 14 C LEU A 2 7.230 6.515 4.955 1.00 0.00 C ATOM 15 O LEU A 2 7.533 6.403 3.768 1.00 0.00 O ATOM 16 CB LEU A 2 6.677 8.239 6.678 1.00 0.00 C ATOM 17 CG LEU A 2 6.898 9.728 6.399 1.00 0.00 C ATOM 18 CD1 LEU A 2 7.816 9.891 5.185 1.00 0.00 C ATOM 19 CD2 LEU A 2 5.549 10.397 6.116 1.00 0.00 C ATOM 0 H LEU A 2 4.456 7.160 6.520 1.00 0.00 H new ATOM 0 HA LEU A 2 6.062 8.280 4.613 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.943 8.113 7.474 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.604 7.783 7.025 1.00 0.00 H new ATOM 0 HG LEU A 2 7.362 10.197 7.267 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.973 10.951 4.987 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.775 9.414 5.387 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.355 9.424 4.315 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.703 11.457 5.917 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.086 9.929 5.248 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.897 10.282 6.982 1.00 0.00 H new ATOM 31 N GLY A 3 7.765 5.767 5.915 1.00 0.00 N ATOM 32 CA GLY A 3 8.763 4.750 5.609 1.00 0.00 C ATOM 33 C GLY A 3 8.153 3.354 5.676 1.00 0.00 C ATOM 34 O GLY A 3 8.815 2.361 5.374 1.00 0.00 O ATOM 0 H GLY A 3 7.526 5.845 6.904 1.00 0.00 H new ATOM 0 HA2 GLY A 3 9.174 4.925 4.615 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.592 4.824 6.313 1.00 0.00 H new ATOM 38 N CYS A 4 6.888 3.286 6.077 1.00 0.00 N ATOM 39 CA CYS A 4 6.197 2.005 6.184 1.00 0.00 C ATOM 40 C CYS A 4 5.928 1.420 4.802 1.00 0.00 C ATOM 41 O CYS A 4 5.999 2.123 3.794 1.00 0.00 O ATOM 42 CB CYS A 4 4.872 2.185 6.929 1.00 0.00 C ATOM 43 SG CYS A 4 4.456 3.944 7.006 1.00 0.00 S ATOM 0 H CYS A 4 6.323 4.096 6.332 1.00 0.00 H new ATOM 0 HA CYS A 4 6.836 1.318 6.738 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.080 1.635 6.421 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.950 1.775 7.936 1.00 0.00 H new ATOM 48 N THR A 5 5.618 0.128 4.765 1.00 0.00 N ATOM 49 CA THR A 5 5.337 -0.546 3.502 1.00 0.00 C ATOM 50 C THR A 5 3.942 -1.164 3.526 1.00 0.00 C ATOM 51 O THR A 5 3.827 -2.331 3.190 1.00 0.00 O ATOM 52 CB THR A 5 6.376 -1.641 3.250 1.00 0.00 C ATOM 53 OG1 THR A 5 6.051 -2.332 2.051 1.00 0.00 O ATOM 54 CG2 THR A 5 6.380 -2.623 4.422 1.00 0.00 C ATOM 55 OXT THR A 5 3.011 -0.461 3.882 1.00 0.00 O ATOM 0 H THR A 5 5.555 -0.470 5.589 1.00 0.00 H new ATOM 0 HA THR A 5 5.385 0.191 2.700 1.00 0.00 H new ATOM 0 HB THR A 5 7.364 -1.190 3.154 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.178 -2.766 2.150 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.120 -3.402 4.241 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.629 -2.092 5.341 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.393 -3.076 4.521 1.00 0.00 H new TER 63 THR A 5