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= 0.225 USER MOD ----------------------------------------------------------------- ATOM 12 N LEU A 2 4.937 6.925 5.570 1.00 0.00 N ATOM 13 CA LEU A 2 6.210 7.558 5.247 1.00 0.00 C ATOM 14 C LEU A 2 7.267 6.507 4.920 1.00 0.00 C ATOM 15 O LEU A 2 7.647 6.335 3.762 1.00 0.00 O ATOM 16 CB LEU A 2 6.683 8.411 6.427 1.00 0.00 C ATOM 17 CG LEU A 2 6.288 9.869 6.193 1.00 0.00 C ATOM 18 CD1 LEU A 2 7.072 10.430 5.005 1.00 0.00 C ATOM 19 CD2 LEU A 2 4.788 9.948 5.899 1.00 0.00 C ATOM 0 HA LEU A 2 6.066 8.193 4.373 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.239 8.047 7.354 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.764 8.329 6.538 1.00 0.00 H new ATOM 0 HG LEU A 2 6.517 10.454 7.084 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.789 11.470 4.840 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.140 10.374 5.215 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.847 9.847 4.112 1.00 0.00 H new ATOM 0 HD21 LEU A 2 4.504 10.987 5.732 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.560 9.362 5.009 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.230 9.551 6.747 1.00 0.00 H new ATOM 31 N GLY A 3 7.734 5.806 5.948 1.00 0.00 N ATOM 32 CA GLY A 3 8.746 4.773 5.757 1.00 0.00 C ATOM 33 C GLY A 3 8.106 3.392 5.670 1.00 0.00 C ATOM 34 O GLY A 3 8.739 2.430 5.236 1.00 0.00 O ATOM 0 H GLY A 3 7.431 5.932 6.914 1.00 0.00 H new ATOM 0 HA2 GLY A 3 9.310 4.975 4.846 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.456 4.797 6.583 1.00 0.00 H new ATOM 38 N CYS A 4 6.846 3.303 6.084 1.00 0.00 N ATOM 39 CA CYS A 4 6.129 2.033 6.047 1.00 0.00 C ATOM 40 C CYS A 4 5.651 1.727 4.631 1.00 0.00 C ATOM 41 O CYS A 4 4.971 0.728 4.397 1.00 0.00 O ATOM 42 CB CYS A 4 4.928 2.085 6.994 1.00 0.00 C ATOM 43 SG CYS A 4 4.387 3.801 7.188 1.00 0.00 S ATOM 0 H CYS A 4 6.304 4.088 6.446 1.00 0.00 H new ATOM 0 HA CYS A 4 6.810 1.243 6.366 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.113 1.478 6.599 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.197 1.665 7.963 1.00 0.00 H new ATOM 0 HG CYS A 4 3.365 3.846 7.991 1.00 0.00 H new