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 2.128 3.835 3.981 1.00 0.00 N ATOM 68 CA LEU A 6 0.887 3.723 4.734 1.00 0.00 C ATOM 69 C LEU A 6 0.402 5.109 5.127 1.00 0.00 C ATOM 70 O LEU A 6 -0.748 5.485 4.896 1.00 0.00 O ATOM 71 CB LEU A 6 1.091 2.886 5.997 1.00 0.00 C ATOM 72 CG LEU A 6 2.286 3.428 6.810 1.00 0.00 C ATOM 73 CD1 LEU A 6 1.759 4.155 8.048 1.00 0.00 C ATOM 74 CD2 LEU A 6 3.224 2.290 7.258 1.00 0.00 C ATOM 0 HA LEU A 6 0.146 3.232 4.103 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.188 2.908 6.606 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.268 1.845 5.727 1.00 0.00 H new ATOM 0 HG LEU A 6 2.852 4.109 6.174 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.597 4.541 8.628 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.120 4.982 7.740 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.184 3.461 8.660 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.055 2.706 7.828 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.672 1.588 7.882 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.610 1.770 6.381 1.00 0.00 H new ATOM 86 N CYS A 7 1.318 5.851 5.708 1.00 0.00 N ATOM 87 CA CYS A 7 1.074 7.209 6.148 1.00 0.00 C ATOM 88 C CYS A 7 0.149 7.942 5.185 1.00 0.00 C ATOM 89 O CYS A 7 -0.807 8.597 5.598 1.00 0.00 O ATOM 90 CB CYS A 7 2.428 7.894 6.218 1.00 0.00 C ATOM 91 SG CYS A 7 3.037 7.864 7.916 1.00 0.00 S ATOM 0 H CYS A 7 2.267 5.525 5.891 1.00 0.00 H new ATOM 0 HA CYS A 7 0.580 7.215 7.120 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.135 7.391 5.559 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.344 8.923 5.870 1.00 0.00 H new ATOM 0 HG CYS A 7 4.197 8.449 7.971 1.00 0.00 H new ATOM 96 N ALA A 8 0.444 7.823 3.902 1.00 0.00 N ATOM 97 CA ALA A 8 -0.363 8.474 2.876 1.00 0.00 C ATOM 98 C ALA A 8 -0.402 7.629 1.606 1.00 0.00 C ATOM 99 O ALA A 8 -1.468 7.518 1.024 1.00 0.00 O ATOM 100 CB ALA A 8 0.212 9.856 2.561 1.00 0.00 C ATOM 101 OXT ALA A 8 0.637 7.107 1.234 1.00 0.00 O ATOM 0 H ALA A 8 1.233 7.285 3.543 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.380 8.583 3.253 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.395 10.337 1.794 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.207 10.467 3.464 1.00 0.00 H new ATOM 0 HB3 ALA A 8 1.235 9.751 2.200 1.00 0.00 H new