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 2.133 3.849 3.983 1.00 0.00 N ATOM 68 CA LEU A 6 0.890 3.726 4.734 1.00 0.00 C ATOM 69 C LEU A 6 0.398 5.103 5.141 1.00 0.00 C ATOM 70 O LEU A 6 -0.758 5.468 4.928 1.00 0.00 O ATOM 71 CB LEU A 6 1.097 2.876 5.988 1.00 0.00 C ATOM 72 CG LEU A 6 2.291 3.407 6.807 1.00 0.00 C ATOM 73 CD1 LEU A 6 1.766 4.094 8.069 1.00 0.00 C ATOM 74 CD2 LEU A 6 3.246 2.270 7.218 1.00 0.00 C ATOM 0 HA LEU A 6 0.151 3.241 4.096 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.194 2.891 6.598 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.274 1.838 5.706 1.00 0.00 H new ATOM 0 HG LEU A 6 2.844 4.110 6.184 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.605 4.472 8.653 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.116 4.923 7.788 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.202 3.377 8.666 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.075 2.681 7.793 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.707 1.544 7.827 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.633 1.779 6.325 1.00 0.00 H new ATOM 86 N CYS A 7 1.312 5.852 5.720 1.00 0.00 N ATOM 87 CA CYS A 7 1.055 7.202 6.172 1.00 0.00 C ATOM 88 C CYS A 7 0.112 7.931 5.225 1.00 0.00 C ATOM 89 O CYS A 7 -0.832 8.594 5.654 1.00 0.00 O ATOM 90 CB CYS A 7 2.400 7.906 6.230 1.00 0.00 C ATOM 91 SG CYS A 7 3.032 7.868 7.918 1.00 0.00 S ATOM 0 H CYS A 7 2.266 5.536 5.892 1.00 0.00 H new ATOM 0 HA CYS A 7 0.572 7.192 7.149 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.105 7.420 5.556 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.297 8.937 5.893 1.00 0.00 H new ATOM 0 HG CYS A 7 4.184 8.469 7.964 1.00 0.00 H new ATOM 96 N ALA A 8 0.380 7.800 3.938 1.00 0.00 N ATOM 97 CA ALA A 8 -0.445 8.445 2.924 1.00 0.00 C ATOM 98 C ALA A 8 -0.517 7.587 1.666 1.00 0.00 C ATOM 99 O ALA A 8 0.346 7.740 0.819 1.00 0.00 O ATOM 100 CB ALA A 8 0.138 9.815 2.578 1.00 0.00 C ATOM 101 OXT ALA A 8 -1.433 6.787 1.571 1.00 0.00 O ATOM 0 H ALA A 8 1.159 7.255 3.568 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.452 8.567 3.322 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.482 10.293 1.820 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.161 10.437 3.473 1.00 0.00 H new ATOM 0 HB3 ALA A 8 1.151 9.693 2.194 1.00 0.00 H new