USER MOD reduce.3.24.130724 H: found=0, std=0, add=18, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 18 hydrogens (0 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 Single : A 4 CYS SG : rot 180:sc= 0.142 USER MOD ----------------------------------------------------------------- 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 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 0 HG CYS A 4 3.330 4.096 7.637 1.00 0.00 H new