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 2.102 3.810 3.976 1.00 0.00 N ATOM 68 CA LEU A 6 0.867 3.691 4.746 1.00 0.00 C ATOM 69 C LEU A 6 0.390 5.069 5.174 1.00 0.00 C ATOM 70 O LEU A 6 -0.793 5.400 5.090 1.00 0.00 O ATOM 71 CB LEU A 6 1.084 2.840 5.999 1.00 0.00 C ATOM 72 CG LEU A 6 2.245 3.422 6.833 1.00 0.00 C ATOM 73 CD1 LEU A 6 1.672 4.125 8.065 1.00 0.00 C ATOM 74 CD2 LEU A 6 3.218 2.320 7.294 1.00 0.00 C ATOM 0 HA LEU A 6 0.121 3.213 4.111 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.172 2.816 6.596 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.307 1.811 5.717 1.00 0.00 H new ATOM 0 HG LEU A 6 2.795 4.125 6.207 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.487 4.539 8.659 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.008 4.930 7.749 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.112 3.408 8.666 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.023 2.766 7.878 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.683 1.595 7.908 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.638 1.818 6.423 1.00 0.00 H new ATOM 86 N CYS A 7 1.345 5.853 5.630 1.00 0.00 N ATOM 87 CA CYS A 7 1.117 7.210 6.091 1.00 0.00 C ATOM 88 C CYS A 7 0.260 8.015 5.121 1.00 0.00 C ATOM 89 O CYS A 7 0.055 9.213 5.312 1.00 0.00 O ATOM 90 CB CYS A 7 2.488 7.850 6.229 1.00 0.00 C ATOM 91 SG CYS A 7 3.037 7.791 7.946 1.00 0.00 S ATOM 0 H CYS A 7 2.320 5.561 5.692 1.00 0.00 H new ATOM 0 HA CYS A 7 0.573 7.194 7.035 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.205 7.331 5.593 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.450 8.884 5.888 1.00 0.00 H new ATOM 0 HG CYS A 7 4.211 8.340 8.045 1.00 0.00 H new ATOM 96 N ALA A 8 -0.239 7.356 4.089 1.00 0.00 N ATOM 97 CA ALA A 8 -1.075 8.014 3.101 1.00 0.00 C ATOM 98 C ALA A 8 -2.264 8.705 3.767 1.00 0.00 C ATOM 99 O ALA A 8 -2.041 9.470 4.691 1.00 0.00 O ATOM 100 CB ALA A 8 -1.581 6.974 2.111 1.00 0.00 C ATOM 101 OXT ALA A 8 -3.380 8.460 3.340 1.00 0.00 O ATOM 0 H ALA A 8 -0.079 6.364 3.914 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.484 8.771 2.585 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.210 7.458 1.364 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.733 6.498 1.618 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.162 6.220 2.641 1.00 0.00 H new