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 180:sc= 0.286 USER MOD ----------------------------------------------------------------- ATOM 12 N PRO A 2 8.186 2.218 5.660 1.00 0.00 N ATOM 13 CA PRO A 2 7.210 2.263 4.540 1.00 0.00 C ATOM 14 C PRO A 2 6.110 3.288 4.780 1.00 0.00 C ATOM 15 O PRO A 2 5.806 4.095 3.901 1.00 0.00 O ATOM 16 CB PRO A 2 6.656 0.840 4.509 1.00 0.00 C ATOM 17 CG PRO A 2 6.728 0.364 5.926 1.00 0.00 C ATOM 18 CD PRO A 2 7.873 1.132 6.601 1.00 0.00 C ATOM 0 HA PRO A 2 7.664 2.569 3.597 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.631 0.824 4.139 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.243 0.202 3.848 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.785 0.546 6.442 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.910 -0.710 5.963 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.572 1.522 7.573 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.738 0.490 6.770 1.00 0.00 H new ATOM 26 N GLY A 3 5.526 3.274 5.974 1.00 0.00 N ATOM 27 CA GLY A 3 4.480 4.237 6.286 1.00 0.00 C ATOM 28 C GLY A 3 4.816 5.570 5.625 1.00 0.00 C ATOM 29 O GLY A 3 3.964 6.195 4.995 1.00 0.00 O ATOM 0 H GLY A 3 5.753 2.622 6.725 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.516 3.873 5.931 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.395 4.363 7.365 1.00 0.00 H new ATOM 33 N CYS A 4 6.079 5.994 5.764 1.00 0.00 N ATOM 34 CA CYS A 4 6.527 7.242 5.167 1.00 0.00 C ATOM 35 C CYS A 4 5.806 7.497 3.848 1.00 0.00 C ATOM 36 O CYS A 4 5.993 6.767 2.875 1.00 0.00 O ATOM 37 CB CYS A 4 8.039 7.190 4.926 1.00 0.00 C ATOM 38 SG CYS A 4 8.836 6.266 6.266 1.00 0.00 S ATOM 0 H CYS A 4 6.798 5.490 6.282 1.00 0.00 H new ATOM 0 HA CYS A 4 6.296 8.056 5.854 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.249 6.715 3.968 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.445 8.201 4.876 1.00 0.00 H new ATOM 0 HG CYS A 4 10.119 6.221 6.059 1.00 0.00 H new