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 2.120 3.827 3.983 1.00 0.00 N ATOM 68 CA LEU A 6 0.882 3.709 4.745 1.00 0.00 C ATOM 69 C LEU A 6 0.399 5.091 5.152 1.00 0.00 C ATOM 70 O LEU A 6 -0.767 5.445 4.987 1.00 0.00 O ATOM 71 CB LEU A 6 1.094 2.865 6.003 1.00 0.00 C ATOM 72 CG LEU A 6 2.276 3.419 6.824 1.00 0.00 C ATOM 73 CD1 LEU A 6 1.736 4.125 8.068 1.00 0.00 C ATOM 74 CD2 LEU A 6 3.235 2.294 7.265 1.00 0.00 C ATOM 0 HA LEU A 6 0.138 3.222 4.114 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.188 2.868 6.609 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.288 1.829 5.726 1.00 0.00 H new ATOM 0 HG LEU A 6 2.829 4.115 6.194 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.567 4.519 8.653 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.084 4.945 7.767 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.171 3.415 8.673 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.056 2.721 7.841 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.694 1.576 7.881 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.633 1.790 6.385 1.00 0.00 H new ATOM 86 N CYS A 7 1.334 5.855 5.676 1.00 0.00 N ATOM 87 CA CYS A 7 1.092 7.210 6.121 1.00 0.00 C ATOM 88 C CYS A 7 0.209 7.970 5.138 1.00 0.00 C ATOM 89 O CYS A 7 -0.231 9.085 5.419 1.00 0.00 O ATOM 90 CB CYS A 7 2.450 7.879 6.236 1.00 0.00 C ATOM 91 SG CYS A 7 3.032 7.807 7.941 1.00 0.00 S ATOM 0 H CYS A 7 2.298 5.547 5.806 1.00 0.00 H new ATOM 0 HA CYS A 7 0.566 7.207 7.076 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.165 7.385 5.578 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.382 8.917 5.910 1.00 0.00 H new ATOM 0 HG CYS A 7 4.196 8.380 8.027 1.00 0.00 H new ATOM 96 N ALA A 8 -0.048 7.356 3.991 1.00 0.00 N ATOM 97 CA ALA A 8 -0.882 7.973 2.971 1.00 0.00 C ATOM 98 C ALA A 8 -1.854 8.968 3.597 1.00 0.00 C ATOM 99 O ALA A 8 -2.990 8.589 3.831 1.00 0.00 O ATOM 100 CB ALA A 8 -1.666 6.888 2.239 1.00 0.00 C ATOM 101 OXT ALA A 8 -1.448 10.095 3.832 1.00 0.00 O ATOM 0 H ALA A 8 0.309 6.433 3.745 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.241 8.509 2.270 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.293 7.346 1.473 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.972 6.191 1.770 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.295 6.351 2.949 1.00 0.00 H new