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 2.099 3.821 3.976 1.00 0.00 N ATOM 68 CA LEU A 6 0.867 3.693 4.751 1.00 0.00 C ATOM 69 C LEU A 6 0.379 5.066 5.179 1.00 0.00 C ATOM 70 O LEU A 6 -0.805 5.392 5.090 1.00 0.00 O ATOM 71 CB LEU A 6 1.099 2.848 6.004 1.00 0.00 C ATOM 72 CG LEU A 6 2.267 3.435 6.822 1.00 0.00 C ATOM 73 CD1 LEU A 6 1.708 4.135 8.061 1.00 0.00 C ATOM 74 CD2 LEU A 6 3.257 2.341 7.267 1.00 0.00 C ATOM 0 HA LEU A 6 0.122 3.208 4.120 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.194 2.825 6.611 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.321 1.818 5.723 1.00 0.00 H new ATOM 0 HG LEU A 6 2.803 4.141 6.188 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.529 4.553 8.644 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.036 4.937 7.754 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.160 3.415 8.669 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.066 2.794 7.841 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.737 1.610 7.887 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.669 1.844 6.389 1.00 0.00 H new ATOM 86 N CYS A 7 1.329 5.852 5.645 1.00 0.00 N ATOM 87 CA CYS A 7 1.094 7.204 6.110 1.00 0.00 C ATOM 88 C CYS A 7 0.199 7.996 5.155 1.00 0.00 C ATOM 89 O CYS A 7 -0.068 9.175 5.388 1.00 0.00 O ATOM 90 CB CYS A 7 2.458 7.865 6.220 1.00 0.00 C ATOM 91 SG CYS A 7 3.036 7.804 7.929 1.00 0.00 S ATOM 0 H CYS A 7 2.305 5.563 5.712 1.00 0.00 H new ATOM 0 HA CYS A 7 0.573 7.183 7.067 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.170 7.359 5.568 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.398 8.900 5.884 1.00 0.00 H new ATOM 0 HG CYS A 7 4.204 8.369 8.013 1.00 0.00 H new ATOM 96 N ALA A 8 -0.262 7.349 4.089 1.00 0.00 N ATOM 97 CA ALA A 8 -1.127 8.009 3.118 1.00 0.00 C ATOM 98 C ALA A 8 -1.890 9.158 3.770 1.00 0.00 C ATOM 99 O ALA A 8 -1.689 10.288 3.354 1.00 0.00 O ATOM 100 CB ALA A 8 -2.123 7.001 2.550 1.00 0.00 C ATOM 101 OXT ALA A 8 -2.663 8.891 4.674 1.00 0.00 O ATOM 0 H ALA A 8 -0.052 6.374 3.877 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.505 8.409 2.317 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.768 7.496 1.825 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.582 6.191 2.061 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.731 6.595 3.359 1.00 0.00 H new