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 2.151 3.858 3.993 1.00 0.00 N ATOM 68 CA LEU A 6 0.911 3.737 4.745 1.00 0.00 C ATOM 69 C LEU A 6 0.412 5.117 5.134 1.00 0.00 C ATOM 70 O LEU A 6 -0.731 5.491 4.871 1.00 0.00 O ATOM 71 CB LEU A 6 1.121 2.896 6.005 1.00 0.00 C ATOM 72 CG LEU A 6 2.339 3.410 6.800 1.00 0.00 C ATOM 73 CD1 LEU A 6 1.853 4.109 8.070 1.00 0.00 C ATOM 74 CD2 LEU A 6 3.283 2.258 7.196 1.00 0.00 C ATOM 0 HA LEU A 6 0.172 3.242 4.115 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.228 2.936 6.629 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.272 1.852 5.732 1.00 0.00 H new ATOM 0 HG LEU A 6 2.889 4.103 6.164 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.711 4.474 8.635 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.212 4.948 7.801 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.290 3.404 8.681 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.130 2.657 7.755 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.744 1.543 7.817 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.644 1.758 6.297 1.00 0.00 H new ATOM 86 N CYS A 7 1.308 5.861 5.747 1.00 0.00 N ATOM 87 CA CYS A 7 1.038 7.215 6.181 1.00 0.00 C ATOM 88 C CYS A 7 0.104 7.922 5.212 1.00 0.00 C ATOM 89 O CYS A 7 -0.763 8.696 5.616 1.00 0.00 O ATOM 90 CB CYS A 7 2.377 7.932 6.247 1.00 0.00 C ATOM 91 SG CYS A 7 3.022 7.865 7.929 1.00 0.00 S ATOM 0 H CYS A 7 2.253 5.540 5.960 1.00 0.00 H new ATOM 0 HA CYS A 7 0.545 7.214 7.153 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.083 7.468 5.558 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.260 8.969 5.933 1.00 0.00 H new ATOM 0 HG CYS A 7 4.168 8.477 7.979 1.00 0.00 H new ATOM 96 N ALA A 8 0.290 7.644 3.933 1.00 0.00 N ATOM 97 CA ALA A 8 -0.538 8.250 2.900 1.00 0.00 C ATOM 98 C ALA A 8 -0.735 7.282 1.738 1.00 0.00 C ATOM 99 O ALA A 8 -0.994 7.749 0.641 1.00 0.00 O ATOM 100 CB ALA A 8 0.119 9.537 2.399 1.00 0.00 C ATOM 101 OXT ALA A 8 -0.620 6.088 1.962 1.00 0.00 O ATOM 0 H ALA A 8 1.004 7.005 3.584 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.513 8.485 3.326 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.504 9.987 1.626 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.230 10.236 3.228 1.00 0.00 H new ATOM 0 HB3 ALA A 8 1.101 9.307 1.985 1.00 0.00 H new