USER MOD reduce.3.24.130724 H: found=0, std=0, add=32, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 33 hydrogens (6 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 NoAdj-H: A 1 DAL HB1 : A 1 DAL CB : A 4 CYS SG :(H bumps) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 10.198 3.436 3.647 1.00 0.00 N1+ HETATM 2 CA DAL A 1 9.375 4.069 4.716 1.00 0.00 C HETATM 3 CB DAL A 1 10.089 5.322 5.228 1.00 0.00 C HETATM 4 C DAL A 1 9.179 3.077 5.859 1.00 0.00 C HETATM 5 O DAL A 1 9.943 3.066 6.824 1.00 0.00 O HETATM 0 HB3 DAL A 1 11.063 5.046 5.632 1.00 0.00 H new HETATM 0 HB2 DAL A 1 10.223 6.026 4.406 1.00 0.00 H new HETATM 0 HA DAL A 1 8.401 4.349 4.315 1.00 0.00 H new HETATM 0 H2 DAL A 1 9.872 2.584 3.190 1.00 0.00 H new HETATM 0 H DAL A 1 11.087 3.854 3.373 1.00 0.00 H new 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 43 N LYS A 5 4.933 8.519 3.872 1.00 0.00 N ATOM 44 CA LYS A 5 4.146 8.913 2.710 1.00 0.00 C ATOM 45 C LYS A 5 4.654 10.236 2.143 1.00 0.00 C ATOM 46 O LYS A 5 4.249 10.583 1.046 1.00 0.00 O ATOM 47 CB LYS A 5 2.673 9.057 3.101 1.00 0.00 C ATOM 48 CG LYS A 5 1.877 7.876 2.541 1.00 0.00 C ATOM 49 CD LYS A 5 0.441 7.933 3.066 1.00 0.00 C ATOM 50 CE LYS A 5 -0.264 6.609 2.769 1.00 0.00 C ATOM 51 NZ LYS A 5 -0.706 6.590 1.345 1.00 0.00 N1+ ATOM 52 OXT LYS A 5 5.440 10.882 2.816 1.00 0.00 O ATOM 0 H LYS A 5 4.730 9.046 4.721 1.00 0.00 H new ATOM 0 HA LYS A 5 4.246 8.140 1.948 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.576 9.093 4.186 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.273 9.994 2.714 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.879 7.907 1.451 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.345 6.936 2.834 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.442 8.124 4.139 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -0.097 8.757 2.596 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.410 5.774 2.963 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -1.123 6.486 3.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.186 5.690 1.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -1.363 7.378 1.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 0.122 6.689 0.723 1.00 0.00 H new TER 66 LYS A 5