USER MOD reduce.3.24.130724 H: found=0, std=0, add=15, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 14 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 -36:sc= 0.311 USER MOD ----------------------------------------------------------------- ATOM 12 N PRO A 2 8.155 2.191 5.527 1.00 0.00 N ATOM 13 CA PRO A 2 7.155 2.315 4.433 1.00 0.00 C ATOM 14 C PRO A 2 6.076 3.341 4.757 1.00 0.00 C ATOM 15 O PRO A 2 5.754 4.190 3.926 1.00 0.00 O ATOM 16 CB PRO A 2 6.576 0.905 4.331 1.00 0.00 C ATOM 17 CG PRO A 2 6.682 0.339 5.710 1.00 0.00 C ATOM 18 CD PRO A 2 7.862 1.040 6.397 1.00 0.00 C ATOM 0 HA PRO A 2 7.594 2.668 3.500 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.540 0.928 3.993 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.132 0.302 3.614 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.759 0.504 6.266 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.843 -0.738 5.673 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.602 1.360 7.406 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.723 0.377 6.484 1.00 0.00 H new ATOM 26 N GLY A 3 5.531 3.278 5.967 1.00 0.00 N ATOM 27 CA GLY A 3 4.510 4.238 6.358 1.00 0.00 C ATOM 28 C GLY A 3 4.828 5.589 5.724 1.00 0.00 C ATOM 29 O GLY A 3 3.964 6.223 5.120 1.00 0.00 O ATOM 0 H GLY A 3 5.773 2.588 6.679 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.527 3.894 6.037 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.476 4.330 7.444 1.00 0.00 H new ATOM 33 N CYS A 4 6.090 6.017 5.856 1.00 0.00 N ATOM 34 CA CYS A 4 6.523 7.281 5.283 1.00 0.00 C ATOM 35 C CYS A 4 5.896 7.492 3.908 1.00 0.00 C ATOM 36 O CYS A 4 6.232 6.796 2.949 1.00 0.00 O ATOM 37 CB CYS A 4 8.050 7.297 5.160 1.00 0.00 C ATOM 38 SG CYS A 4 8.770 6.185 6.398 1.00 0.00 S ATOM 0 H CYS A 4 6.819 5.505 6.353 1.00 0.00 H new ATOM 0 HA CYS A 4 6.201 8.088 5.941 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.348 6.985 4.159 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.426 8.310 5.303 1.00 0.00 H new ATOM 0 HG CYS A 4 8.067 6.238 7.490 1.00 0.00 H new