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= 0.247 USER MOD ----------------------------------------------------------------- ATOM 12 N LEU A 2 5.072 6.976 5.411 1.00 0.00 N ATOM 13 CA LEU A 2 6.250 7.533 4.760 1.00 0.00 C ATOM 14 C LEU A 2 7.435 6.582 4.897 1.00 0.00 C ATOM 15 O LEU A 2 8.321 6.549 4.043 1.00 0.00 O ATOM 16 CB LEU A 2 6.608 8.884 5.383 1.00 0.00 C ATOM 17 CG LEU A 2 5.519 9.908 5.047 1.00 0.00 C ATOM 18 CD1 LEU A 2 4.283 9.658 5.915 1.00 0.00 C ATOM 19 CD2 LEU A 2 6.051 11.318 5.311 1.00 0.00 C ATOM 0 HA LEU A 2 6.024 7.671 3.703 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.706 8.783 6.464 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.572 9.226 5.006 1.00 0.00 H new ATOM 0 HG LEU A 2 5.244 9.810 3.997 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.513 10.390 5.671 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.903 8.654 5.726 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.552 9.752 6.967 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.278 12.049 5.073 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.328 11.412 6.361 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.926 11.499 4.687 1.00 0.00 H new ATOM 31 N GLY A 3 7.441 5.809 5.978 1.00 0.00 N ATOM 32 CA GLY A 3 8.521 4.858 6.219 1.00 0.00 C ATOM 33 C GLY A 3 8.069 3.432 5.923 1.00 0.00 C ATOM 34 O GLY A 3 8.890 2.548 5.681 1.00 0.00 O ATOM 0 H GLY A 3 6.717 5.821 6.696 1.00 0.00 H new ATOM 0 HA2 GLY A 3 9.378 5.109 5.594 1.00 0.00 H new ATOM 0 HA3 GLY A 3 8.850 4.931 7.255 1.00 0.00 H new ATOM 38 N CYS A 4 6.757 3.214 5.946 1.00 0.00 N ATOM 39 CA CYS A 4 6.210 1.889 5.680 1.00 0.00 C ATOM 40 C CYS A 4 6.103 1.643 4.177 1.00 0.00 C ATOM 41 O CYS A 4 5.884 0.514 3.738 1.00 0.00 O ATOM 42 CB CYS A 4 4.829 1.753 6.325 1.00 0.00 C ATOM 43 SG CYS A 4 4.354 3.332 7.071 1.00 0.00 S ATOM 0 H CYS A 4 6.059 3.931 6.144 1.00 0.00 H new ATOM 0 HA CYS A 4 6.883 1.147 6.109 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.094 1.456 5.577 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.845 0.970 7.084 1.00 0.00 H new ATOM 0 HG CYS A 4 3.180 3.218 7.617 1.00 0.00 H new