USER MOD reduce.3.24.130724 H: found=0, std=0, add=20, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 20 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 7 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 67 N LEU A 6 2.111 3.815 3.976 1.00 0.00 N ATOM 68 CA LEU A 6 0.866 3.711 4.727 1.00 0.00 C ATOM 69 C LEU A 6 0.402 5.099 5.127 1.00 0.00 C ATOM 70 O LEU A 6 -0.753 5.477 4.938 1.00 0.00 O ATOM 71 CB LEU A 6 1.051 2.864 5.988 1.00 0.00 C ATOM 72 CG LEU A 6 2.206 3.424 6.844 1.00 0.00 C ATOM 73 CD1 LEU A 6 1.621 4.140 8.063 1.00 0.00 C ATOM 74 CD2 LEU A 6 3.148 2.304 7.326 1.00 0.00 C ATOM 0 HA LEU A 6 0.123 3.230 4.091 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.129 2.858 6.569 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.261 1.831 5.713 1.00 0.00 H new ATOM 0 HG LEU A 6 2.783 4.114 6.228 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.431 4.539 8.674 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.980 4.957 7.732 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.035 3.435 8.653 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.949 2.736 7.926 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.587 1.591 7.930 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.575 1.792 6.464 1.00 0.00 H new ATOM 86 N CYS A 7 1.342 5.844 5.666 1.00 0.00 N ATOM 87 CA CYS A 7 1.116 7.203 6.102 1.00 0.00 C ATOM 88 C CYS A 7 0.251 7.961 5.105 1.00 0.00 C ATOM 89 O CYS A 7 -0.238 9.052 5.393 1.00 0.00 O ATOM 90 CB CYS A 7 2.482 7.852 6.219 1.00 0.00 C ATOM 91 SG CYS A 7 3.046 7.816 7.932 1.00 0.00 S ATOM 0 H CYS A 7 2.297 5.518 5.815 1.00 0.00 H new ATOM 0 HA CYS A 7 0.587 7.219 7.055 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.196 7.330 5.583 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.434 8.882 5.866 1.00 0.00 H new ATOM 0 HG CYS A 7 4.218 8.373 8.015 1.00 0.00 H new ATOM 96 N ALA A 8 0.068 7.369 3.934 1.00 0.00 N ATOM 97 CA ALA A 8 -0.742 7.981 2.895 1.00 0.00 C ATOM 98 C ALA A 8 -1.788 8.914 3.500 1.00 0.00 C ATOM 99 O ALA A 8 -2.406 8.523 4.476 1.00 0.00 O ATOM 100 CB ALA A 8 -1.435 6.886 2.095 1.00 0.00 C ATOM 101 OXT ALA A 8 -1.954 10.003 2.977 1.00 0.00 O ATOM 0 H ALA A 8 0.470 6.466 3.681 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.095 8.569 2.244 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.045 7.338 1.313 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.686 6.237 1.642 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.071 6.298 2.757 1.00 0.00 H new