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 2.122 3.828 3.977 1.00 0.00 N ATOM 68 CA LEU A 6 0.880 3.718 4.732 1.00 0.00 C ATOM 69 C LEU A 6 0.401 5.100 5.134 1.00 0.00 C ATOM 70 O LEU A 6 -0.758 5.467 4.939 1.00 0.00 O ATOM 71 CB LEU A 6 1.080 2.871 5.990 1.00 0.00 C ATOM 72 CG LEU A 6 2.263 3.413 6.820 1.00 0.00 C ATOM 73 CD1 LEU A 6 1.718 4.128 8.056 1.00 0.00 C ATOM 74 CD2 LEU A 6 3.200 2.276 7.272 1.00 0.00 C ATOM 0 HA LEU A 6 0.137 3.236 4.097 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.171 2.881 6.591 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.267 1.834 5.712 1.00 0.00 H new ATOM 0 HG LEU A 6 2.833 4.101 6.195 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.548 4.514 8.648 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.078 4.954 7.746 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.139 3.426 8.657 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.022 2.692 7.854 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.643 1.568 7.885 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.598 1.763 6.397 1.00 0.00 H new ATOM 86 N CYS A 7 1.328 5.851 5.691 1.00 0.00 N ATOM 87 CA CYS A 7 1.084 7.208 6.135 1.00 0.00 C ATOM 88 C CYS A 7 0.194 7.956 5.152 1.00 0.00 C ATOM 89 O CYS A 7 -0.309 9.039 5.453 1.00 0.00 O ATOM 90 CB CYS A 7 2.439 7.885 6.240 1.00 0.00 C ATOM 91 SG CYS A 7 3.035 7.813 7.942 1.00 0.00 S ATOM 0 H CYS A 7 2.284 5.533 5.850 1.00 0.00 H new ATOM 0 HA CYS A 7 0.567 7.208 7.094 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.151 7.396 5.576 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.362 8.923 5.917 1.00 0.00 H new ATOM 0 HG CYS A 7 4.196 8.393 8.020 1.00 0.00 H new ATOM 96 N ALA A 8 0.004 7.367 3.981 1.00 0.00 N ATOM 97 CA ALA A 8 -0.828 7.971 2.954 1.00 0.00 C ATOM 98 C ALA A 8 -1.867 8.900 3.573 1.00 0.00 C ATOM 99 O ALA A 8 -2.788 8.395 4.196 1.00 0.00 O ATOM 100 CB ALA A 8 -1.530 6.868 2.172 1.00 0.00 C ATOM 101 OXT ALA A 8 -1.728 10.102 3.414 1.00 0.00 O ATOM 0 H ALA A 8 0.415 6.471 3.719 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.196 8.560 2.289 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.157 7.312 1.399 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.786 6.221 1.708 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.150 6.281 2.849 1.00 0.00 H new