USER MOD reduce.3.24.130724 H: found=0, std=0, add=32, rem=0, adj=1 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+ 158:sc= -1.83! (180deg=-3.58!) USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 10.196 3.488 3.638 1.00 0.00 N1+ HETATM 2 CA DAL A 1 9.369 4.076 4.729 1.00 0.00 C HETATM 3 CB DAL A 1 10.082 5.306 5.294 1.00 0.00 C HETATM 4 C DAL A 1 9.167 3.036 5.829 1.00 0.00 C HETATM 5 O DAL A 1 9.935 2.976 6.789 1.00 0.00 O HETATM 0 HB3 DAL A 1 11.054 5.013 5.690 1.00 0.00 H new HETATM 0 HB2 DAL A 1 10.220 6.042 4.502 1.00 0.00 H new HETATM 0 HA DAL A 1 8.396 4.373 4.338 1.00 0.00 H new HETATM 0 H2 DAL A 1 9.872 2.656 3.144 1.00 0.00 H new HETATM 0 H DAL A 1 11.086 3.917 3.385 1.00 0.00 H new ATOM 12 N PRO A 2 8.155 2.217 5.698 1.00 0.00 N ATOM 13 CA PRO A 2 7.214 2.267 4.550 1.00 0.00 C ATOM 14 C PRO A 2 6.121 3.309 4.752 1.00 0.00 C ATOM 15 O PRO A 2 5.853 4.114 3.859 1.00 0.00 O ATOM 16 CB PRO A 2 6.645 0.852 4.509 1.00 0.00 C ATOM 17 CG PRO A 2 6.672 0.380 5.928 1.00 0.00 C ATOM 18 CD PRO A 2 7.799 1.143 6.637 1.00 0.00 C ATOM 0 HA PRO A 2 7.698 2.561 3.619 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.630 0.847 4.111 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.243 0.205 3.867 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.715 0.568 6.414 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.847 -0.695 5.973 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.467 1.545 7.594 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.651 0.495 6.842 1.00 0.00 H new ATOM 26 N GLY A 3 5.501 3.310 5.929 1.00 0.00 N ATOM 27 CA GLY A 3 4.460 4.289 6.202 1.00 0.00 C ATOM 28 C GLY A 3 4.840 5.611 5.542 1.00 0.00 C ATOM 29 O GLY A 3 4.016 6.252 4.888 1.00 0.00 O ATOM 0 H GLY A 3 5.696 2.660 6.690 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.502 3.938 5.818 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.342 4.424 7.277 1.00 0.00 H new ATOM 33 N CYS A 4 6.108 6.009 5.708 1.00 0.00 N ATOM 34 CA CYS A 4 6.598 7.241 5.115 1.00 0.00 C ATOM 35 C CYS A 4 5.867 7.539 3.813 1.00 0.00 C ATOM 36 O CYS A 4 6.142 6.928 2.779 1.00 0.00 O ATOM 37 CB CYS A 4 8.103 7.126 4.848 1.00 0.00 C ATOM 38 SG CYS A 4 8.905 6.301 6.249 1.00 0.00 S ATOM 0 H CYS A 4 6.803 5.493 6.247 1.00 0.00 H new ATOM 0 HA CYS A 4 6.413 8.058 5.812 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.278 6.562 3.932 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.534 8.116 4.701 1.00 0.00 H new ATOM 43 N LYS A 5 4.933 8.480 3.871 1.00 0.00 N ATOM 44 CA LYS A 5 4.163 8.854 2.692 1.00 0.00 C ATOM 45 C LYS A 5 4.707 10.143 2.083 1.00 0.00 C ATOM 46 O LYS A 5 5.058 11.031 2.841 1.00 0.00 O ATOM 47 CB LYS A 5 2.693 9.046 3.069 1.00 0.00 C ATOM 48 CG LYS A 5 1.862 9.229 1.799 1.00 0.00 C ATOM 49 CD LYS A 5 0.447 9.675 2.174 1.00 0.00 C ATOM 50 CE LYS A 5 -0.429 8.444 2.417 1.00 0.00 C ATOM 51 NZ LYS A 5 0.107 7.676 3.576 1.00 0.00 N1+ ATOM 52 OXT LYS A 5 4.764 10.221 0.866 1.00 0.00 O ATOM 0 H LYS A 5 4.691 8.996 4.717 1.00 0.00 H new ATOM 0 HA LYS A 5 4.248 8.054 1.956 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.334 8.183 3.630 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.583 9.916 3.717 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.328 9.970 1.150 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.824 8.295 1.239 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.475 10.297 3.069 1.00 0.00 H new ATOM 0 HD3 LYS A 5 0.023 10.284 1.376 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -1.457 8.749 2.613 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -0.447 7.815 1.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.647 7.082 3.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.892 7.072 3.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 0.451 8.337 4.302 1.00 0.00 H new TER 66 LYS A 5