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 2.093 3.814 3.949 1.00 0.00 N ATOM 68 CA LEU A 6 0.830 3.714 4.677 1.00 0.00 C ATOM 69 C LEU A 6 0.379 5.097 5.110 1.00 0.00 C ATOM 70 O LEU A 6 -0.776 5.487 4.943 1.00 0.00 O ATOM 71 CB LEU A 6 0.971 2.830 5.919 1.00 0.00 C ATOM 72 CG LEU A 6 2.100 3.360 6.831 1.00 0.00 C ATOM 73 CD1 LEU A 6 1.478 4.055 8.044 1.00 0.00 C ATOM 74 CD2 LEU A 6 3.010 2.216 7.323 1.00 0.00 C ATOM 0 HA LEU A 6 0.094 3.265 4.009 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.030 2.811 6.468 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.187 1.804 5.621 1.00 0.00 H new ATOM 0 HG LEU A 6 2.706 4.058 6.254 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.269 4.432 8.693 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.857 4.886 7.709 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.864 3.343 8.596 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.793 2.623 7.962 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.417 1.497 7.889 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.463 1.718 6.466 1.00 0.00 H new ATOM 86 N CYS A 7 1.329 5.822 5.658 1.00 0.00 N ATOM 87 CA CYS A 7 1.123 7.172 6.132 1.00 0.00 C ATOM 88 C CYS A 7 0.225 7.958 5.185 1.00 0.00 C ATOM 89 O CYS A 7 -0.270 9.031 5.530 1.00 0.00 O ATOM 90 CB CYS A 7 2.496 7.813 6.214 1.00 0.00 C ATOM 91 SG CYS A 7 3.068 7.826 7.926 1.00 0.00 S ATOM 0 H CYS A 7 2.282 5.484 5.789 1.00 0.00 H new ATOM 0 HA CYS A 7 0.627 7.167 7.102 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.201 7.264 5.590 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.455 8.831 5.828 1.00 0.00 H new ATOM 0 HG CYS A 7 4.245 8.374 7.986 1.00 0.00 H new ATOM 96 N ALA A 8 0.022 7.418 3.992 1.00 0.00 N ATOM 97 CA ALA A 8 -0.813 8.080 3.003 1.00 0.00 C ATOM 98 C ALA A 8 -1.547 7.053 2.146 1.00 0.00 C ATOM 99 O ALA A 8 -2.756 6.954 2.280 1.00 0.00 O ATOM 100 CB ALA A 8 0.057 8.969 2.118 1.00 0.00 C ATOM 101 OXT ALA A 8 -0.889 6.381 1.368 1.00 0.00 O ATOM 0 H ALA A 8 0.421 6.530 3.688 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.554 8.691 3.519 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.568 9.466 1.376 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.556 9.718 2.733 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.805 8.358 1.612 1.00 0.00 H new