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 2.130 3.837 3.981 1.00 0.00 N ATOM 68 CA LEU A 6 0.886 3.723 4.728 1.00 0.00 C ATOM 69 C LEU A 6 0.401 5.107 5.123 1.00 0.00 C ATOM 70 O LEU A 6 -0.747 5.485 4.892 1.00 0.00 O ATOM 71 CB LEU A 6 1.085 2.878 5.988 1.00 0.00 C ATOM 72 CG LEU A 6 2.280 3.408 6.807 1.00 0.00 C ATOM 73 CD1 LEU A 6 1.757 4.117 8.058 1.00 0.00 C ATOM 74 CD2 LEU A 6 3.219 2.264 7.239 1.00 0.00 C ATOM 0 HA LEU A 6 0.145 3.236 4.093 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.180 2.901 6.596 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.257 1.838 5.712 1.00 0.00 H new ATOM 0 HG LEU A 6 2.843 4.098 6.178 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.597 4.494 8.641 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.117 4.949 7.764 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.183 3.414 8.662 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.050 2.673 7.814 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.667 1.553 7.854 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.605 1.756 6.355 1.00 0.00 H new ATOM 86 N CYS A 7 1.317 5.849 5.708 1.00 0.00 N ATOM 87 CA CYS A 7 1.074 7.206 6.150 1.00 0.00 C ATOM 88 C CYS A 7 0.178 7.953 5.173 1.00 0.00 C ATOM 89 O CYS A 7 -0.490 8.920 5.540 1.00 0.00 O ATOM 90 CB CYS A 7 2.431 7.883 6.243 1.00 0.00 C ATOM 91 SG CYS A 7 3.035 7.825 7.942 1.00 0.00 S ATOM 0 H CYS A 7 2.265 5.522 5.893 1.00 0.00 H new ATOM 0 HA CYS A 7 0.561 7.207 7.112 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.140 7.388 5.579 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.353 8.918 5.911 1.00 0.00 H new ATOM 0 HG CYS A 7 4.197 8.405 8.010 1.00 0.00 H new ATOM 96 N ALA A 8 0.174 7.503 3.928 1.00 0.00 N ATOM 97 CA ALA A 8 -0.639 8.138 2.902 1.00 0.00 C ATOM 98 C ALA A 8 -1.134 7.109 1.892 1.00 0.00 C ATOM 99 O ALA A 8 -0.596 6.015 1.879 1.00 0.00 O ATOM 100 CB ALA A 8 0.185 9.211 2.191 1.00 0.00 C ATOM 101 OXT ALA A 8 -2.045 7.430 1.146 1.00 0.00 O ATOM 0 H ALA A 8 0.721 6.705 3.604 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.506 8.597 3.376 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.424 9.687 1.422 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.508 9.960 2.914 1.00 0.00 H new ATOM 0 HB3 ALA A 8 1.059 8.752 1.729 1.00 0.00 H new