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= 0.145 USER MOD ----------------------------------------------------------------- ATOM 12 N LEU A 2 5.049 6.911 5.471 1.00 0.00 N ATOM 13 CA LEU A 2 6.240 7.508 4.876 1.00 0.00 C ATOM 14 C LEU A 2 7.395 6.514 4.878 1.00 0.00 C ATOM 15 O LEU A 2 8.115 6.382 3.888 1.00 0.00 O ATOM 16 CB LEU A 2 6.641 8.764 5.654 1.00 0.00 C ATOM 17 CG LEU A 2 6.598 8.472 7.157 1.00 0.00 C ATOM 18 CD1 LEU A 2 8.004 8.610 7.746 1.00 0.00 C ATOM 19 CD2 LEU A 2 5.660 9.467 7.845 1.00 0.00 C ATOM 0 HA LEU A 2 6.011 7.779 3.845 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.643 9.080 5.363 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.965 9.585 5.413 1.00 0.00 H new ATOM 0 HG LEU A 2 6.234 7.457 7.317 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.972 8.402 8.816 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.674 7.902 7.258 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.368 9.625 7.584 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.630 9.259 8.914 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.024 10.482 7.683 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.658 9.370 7.428 1.00 0.00 H new ATOM 31 N GLY A 3 7.567 5.816 5.996 1.00 0.00 N ATOM 32 CA GLY A 3 8.640 4.836 6.118 1.00 0.00 C ATOM 33 C GLY A 3 8.099 3.413 6.013 1.00 0.00 C ATOM 34 O GLY A 3 8.858 2.445 6.068 1.00 0.00 O ATOM 0 H GLY A 3 6.981 5.910 6.826 1.00 0.00 H new ATOM 0 HA2 GLY A 3 9.382 5.005 5.337 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.148 4.966 7.074 1.00 0.00 H new ATOM 38 N CYS A 4 6.784 3.292 5.862 1.00 0.00 N ATOM 39 CA CYS A 4 6.157 1.980 5.752 1.00 0.00 C ATOM 40 C CYS A 4 5.679 1.732 4.325 1.00 0.00 C ATOM 41 O CYS A 4 5.660 2.645 3.499 1.00 0.00 O ATOM 42 CB CYS A 4 4.969 1.887 6.712 1.00 0.00 C ATOM 43 SG CYS A 4 4.458 3.552 7.202 1.00 0.00 S ATOM 0 H CYS A 4 6.137 4.079 5.813 1.00 0.00 H new ATOM 0 HA CYS A 4 6.896 1.222 6.013 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.140 1.367 6.232 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.244 1.305 7.592 1.00 0.00 H new ATOM 0 HG CYS A 4 3.447 3.474 8.016 1.00 0.00 H new