USER MOD reduce.3.24.130724 H: found=0, std=0, add=18, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 18 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 4 CYS SG : rot 180:sc= 0.211 USER MOD ----------------------------------------------------------------- ATOM 12 N LEU A 2 5.034 7.073 5.173 1.00 0.00 N ATOM 13 CA LEU A 2 6.274 7.578 4.595 1.00 0.00 C ATOM 14 C LEU A 2 7.434 6.641 4.913 1.00 0.00 C ATOM 15 O LEU A 2 8.456 6.646 4.225 1.00 0.00 O ATOM 16 CB LEU A 2 6.575 8.973 5.148 1.00 0.00 C ATOM 17 CG LEU A 2 7.969 9.412 4.696 1.00 0.00 C ATOM 18 CD1 LEU A 2 7.946 10.902 4.346 1.00 0.00 C ATOM 19 CD2 LEU A 2 8.970 9.171 5.828 1.00 0.00 C ATOM 0 HA LEU A 2 6.154 7.633 3.513 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.827 9.684 4.797 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.520 8.964 6.237 1.00 0.00 H new ATOM 0 HG LEU A 2 8.265 8.837 3.819 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.939 11.215 4.024 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.232 11.076 3.541 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.651 11.477 5.223 1.00 0.00 H new ATOM 0 HD21 LEU A 2 9.964 9.483 5.507 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.674 9.747 6.705 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.986 8.111 6.079 1.00 0.00 H new ATOM 31 N GLY A 3 7.270 5.837 5.958 1.00 0.00 N ATOM 32 CA GLY A 3 8.312 4.899 6.359 1.00 0.00 C ATOM 33 C GLY A 3 7.951 3.472 5.956 1.00 0.00 C ATOM 34 O GLY A 3 8.829 2.653 5.685 1.00 0.00 O ATOM 0 H GLY A 3 6.432 5.816 6.539 1.00 0.00 H new ATOM 0 HA2 GLY A 3 9.258 5.182 5.897 1.00 0.00 H new ATOM 0 HA3 GLY A 3 8.456 4.950 7.438 1.00 0.00 H new ATOM 38 N CYS A 4 6.654 3.180 5.922 1.00 0.00 N ATOM 39 CA CYS A 4 6.191 1.846 5.554 1.00 0.00 C ATOM 40 C CYS A 4 6.175 1.678 4.037 1.00 0.00 C ATOM 41 O CYS A 4 6.796 0.760 3.499 1.00 0.00 O ATOM 42 CB CYS A 4 4.786 1.608 6.114 1.00 0.00 C ATOM 43 SG CYS A 4 4.259 3.059 7.059 1.00 0.00 S ATOM 0 H CYS A 4 5.911 3.843 6.143 1.00 0.00 H new ATOM 0 HA CYS A 4 6.879 1.115 5.978 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.086 1.417 5.300 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.782 0.724 6.752 1.00 0.00 H new ATOM 0 HG CYS A 4 3.065 2.858 7.533 1.00 0.00 H new