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 2.104 3.820 3.946 1.00 0.00 N ATOM 68 CA LEU A 6 0.839 3.723 4.668 1.00 0.00 C ATOM 69 C LEU A 6 0.381 5.106 5.102 1.00 0.00 C ATOM 70 O LEU A 6 -0.775 5.492 4.930 1.00 0.00 O ATOM 71 CB LEU A 6 0.980 2.841 5.911 1.00 0.00 C ATOM 72 CG LEU A 6 2.115 3.368 6.815 1.00 0.00 C ATOM 73 CD1 LEU A 6 1.503 4.073 8.025 1.00 0.00 C ATOM 74 CD2 LEU A 6 3.020 2.222 7.311 1.00 0.00 C ATOM 0 HA LEU A 6 0.106 3.277 3.996 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.041 2.828 6.465 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.189 1.813 5.614 1.00 0.00 H new ATOM 0 HG LEU A 6 2.723 4.058 6.230 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.299 4.448 8.669 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.886 4.906 7.687 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.887 3.368 8.583 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.808 2.629 7.945 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.425 1.510 7.884 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.467 1.715 6.456 1.00 0.00 H new ATOM 86 N CYS A 7 1.325 5.829 5.665 1.00 0.00 N ATOM 87 CA CYS A 7 1.114 7.176 6.153 1.00 0.00 C ATOM 88 C CYS A 7 0.199 7.978 5.236 1.00 0.00 C ATOM 89 O CYS A 7 -0.601 8.792 5.698 1.00 0.00 O ATOM 90 CB CYS A 7 2.482 7.826 6.233 1.00 0.00 C ATOM 91 SG CYS A 7 3.064 7.828 7.942 1.00 0.00 S ATOM 0 H CYS A 7 2.278 5.492 5.799 1.00 0.00 H new ATOM 0 HA CYS A 7 0.623 7.149 7.126 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.187 7.287 5.600 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.431 8.847 5.856 1.00 0.00 H new ATOM 0 HG CYS A 7 4.237 8.385 8.000 1.00 0.00 H new ATOM 96 N ALA A 8 0.328 7.751 3.941 1.00 0.00 N ATOM 97 CA ALA A 8 -0.488 8.465 2.969 1.00 0.00 C ATOM 98 C ALA A 8 -0.802 7.577 1.769 1.00 0.00 C ATOM 99 O ALA A 8 -1.906 7.676 1.258 1.00 0.00 O ATOM 100 CB ALA A 8 0.251 9.721 2.504 1.00 0.00 C ATOM 101 OXT ALA A 8 0.065 6.813 1.379 1.00 0.00 O ATOM 0 H ALA A 8 0.985 7.083 3.538 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.428 8.747 3.444 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.361 10.255 1.776 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.444 10.368 3.360 1.00 0.00 H new ATOM 0 HB3 ALA A 8 1.197 9.437 2.044 1.00 0.00 H new