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 2.118 3.815 3.977 1.00 0.00 N ATOM 68 CA LEU A 6 0.878 3.710 4.734 1.00 0.00 C ATOM 69 C LEU A 6 0.405 5.099 5.125 1.00 0.00 C ATOM 70 O LEU A 6 -0.748 5.476 4.918 1.00 0.00 O ATOM 71 CB LEU A 6 1.081 2.875 5.999 1.00 0.00 C ATOM 72 CG LEU A 6 2.262 3.430 6.821 1.00 0.00 C ATOM 73 CD1 LEU A 6 1.716 4.165 8.047 1.00 0.00 C ATOM 74 CD2 LEU A 6 3.203 2.304 7.290 1.00 0.00 C ATOM 0 HA LEU A 6 0.132 3.221 4.107 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.172 2.887 6.601 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.272 1.836 5.731 1.00 0.00 H new ATOM 0 HG LEU A 6 2.831 4.108 6.185 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.545 4.560 8.633 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.076 4.986 7.724 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.137 3.473 8.658 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.023 2.732 7.866 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.649 1.603 7.914 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.604 1.780 6.422 1.00 0.00 H new ATOM 86 N CYS A 7 1.338 5.848 5.678 1.00 0.00 N ATOM 87 CA CYS A 7 1.108 7.211 6.108 1.00 0.00 C ATOM 88 C CYS A 7 0.238 7.959 5.110 1.00 0.00 C ATOM 89 O CYS A 7 -0.664 8.707 5.487 1.00 0.00 O ATOM 90 CB CYS A 7 2.474 7.871 6.214 1.00 0.00 C ATOM 91 SG CYS A 7 3.046 7.844 7.925 1.00 0.00 S ATOM 0 H CYS A 7 2.290 5.522 5.843 1.00 0.00 H new ATOM 0 HA CYS A 7 0.584 7.228 7.063 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.188 7.351 5.576 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.418 8.900 5.857 1.00 0.00 H new ATOM 0 HG CYS A 7 4.215 8.409 8.001 1.00 0.00 H new ATOM 96 N ALA A 8 0.522 7.747 3.835 1.00 0.00 N ATOM 97 CA ALA A 8 -0.231 8.399 2.773 1.00 0.00 C ATOM 98 C ALA A 8 -0.336 7.490 1.553 1.00 0.00 C ATOM 99 O ALA A 8 0.644 7.382 0.833 1.00 0.00 O ATOM 100 CB ALA A 8 0.457 9.707 2.381 1.00 0.00 C ATOM 101 OXT ALA A 8 -1.393 6.914 1.356 1.00 0.00 O ATOM 0 H ALA A 8 1.266 7.130 3.510 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.236 8.610 3.139 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.109 10.192 1.586 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.505 10.367 3.247 1.00 0.00 H new ATOM 0 HB3 ALA A 8 1.467 9.496 2.030 1.00 0.00 H new