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= 0.205 USER MOD ----------------------------------------------------------------- ATOM 12 N PRO A 2 8.176 2.245 5.760 1.00 0.00 N ATOM 13 CA PRO A 2 7.241 2.237 4.607 1.00 0.00 C ATOM 14 C PRO A 2 6.131 3.268 4.764 1.00 0.00 C ATOM 15 O PRO A 2 5.852 4.031 3.840 1.00 0.00 O ATOM 16 CB PRO A 2 6.693 0.812 4.619 1.00 0.00 C ATOM 17 CG PRO A 2 6.714 0.400 6.057 1.00 0.00 C ATOM 18 CD PRO A 2 7.826 1.208 6.743 1.00 0.00 C ATOM 0 HA PRO A 2 7.726 2.503 3.668 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.682 0.775 4.213 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.306 0.148 4.009 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.750 0.595 6.527 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.903 -0.670 6.148 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.480 1.647 7.679 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.684 0.581 6.983 1.00 0.00 H new ATOM 26 N GLY A 3 5.510 3.305 5.938 1.00 0.00 N ATOM 27 CA GLY A 3 4.454 4.277 6.174 1.00 0.00 C ATOM 28 C GLY A 3 4.835 5.599 5.511 1.00 0.00 C ATOM 29 O GLY A 3 4.009 6.238 4.858 1.00 0.00 O ATOM 0 H GLY A 3 5.714 2.687 6.724 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.510 3.912 5.770 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.308 4.421 7.244 1.00 0.00 H new ATOM 33 N CYS A 4 6.102 5.997 5.674 1.00 0.00 N ATOM 34 CA CYS A 4 6.589 7.232 5.080 1.00 0.00 C ATOM 35 C CYS A 4 5.834 7.546 3.795 1.00 0.00 C ATOM 36 O CYS A 4 6.062 6.921 2.759 1.00 0.00 O ATOM 37 CB CYS A 4 8.086 7.110 4.780 1.00 0.00 C ATOM 38 SG CYS A 4 8.926 6.330 6.184 1.00 0.00 S ATOM 0 H CYS A 4 6.799 5.481 6.210 1.00 0.00 H new ATOM 0 HA CYS A 4 6.424 8.044 5.789 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.239 6.519 3.877 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.511 8.096 4.591 1.00 0.00 H new ATOM 0 HG CYS A 4 10.196 6.225 5.926 1.00 0.00 H new