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+ 178:sc= 0 (180deg=-0.00908) USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 10.148 3.587 3.482 1.00 0.00 N1+ HETATM 2 CA DAL A 1 9.334 4.149 4.596 1.00 0.00 C HETATM 3 CB DAL A 1 9.994 5.430 5.108 1.00 0.00 C HETATM 4 C DAL A 1 9.242 3.118 5.722 1.00 0.00 C HETATM 5 O DAL A 1 10.072 3.107 6.630 1.00 0.00 O HETATM 0 HB3 DAL A 1 10.998 5.203 5.468 1.00 0.00 H new HETATM 0 HB2 DAL A 1 10.055 6.157 4.298 1.00 0.00 H new HETATM 0 HA DAL A 1 8.330 4.383 4.242 1.00 0.00 H new HETATM 0 H2 DAL A 1 9.854 2.727 3.019 1.00 0.00 H new HETATM 0 H DAL A 1 11.000 4.062 3.183 1.00 0.00 H new ATOM 12 N PRO A 2 8.259 2.256 5.672 1.00 0.00 N ATOM 13 CA PRO A 2 7.240 2.243 4.588 1.00 0.00 C ATOM 14 C PRO A 2 6.111 3.232 4.854 1.00 0.00 C ATOM 15 O PRO A 2 5.751 4.016 3.977 1.00 0.00 O ATOM 16 CB PRO A 2 6.740 0.801 4.605 1.00 0.00 C ATOM 17 CG PRO A 2 6.874 0.360 6.028 1.00 0.00 C ATOM 18 CD PRO A 2 8.012 1.184 6.650 1.00 0.00 C ATOM 0 HA PRO A 2 7.645 2.546 3.622 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.705 0.738 4.268 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.330 0.171 3.940 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.942 0.519 6.570 1.00 0.00 H new ATOM 0 HG3 PRO A 2 7.096 -0.706 6.082 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.726 1.589 7.621 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.903 0.576 6.808 1.00 0.00 H new ATOM 26 N GLY A 3 5.564 3.209 6.067 1.00 0.00 N ATOM 27 CA GLY A 3 4.495 4.138 6.402 1.00 0.00 C ATOM 28 C GLY A 3 4.762 5.471 5.709 1.00 0.00 C ATOM 29 O GLY A 3 3.867 6.060 5.103 1.00 0.00 O ATOM 0 H GLY A 3 5.837 2.573 6.816 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.533 3.735 6.086 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.442 4.278 7.482 1.00 0.00 H new ATOM 33 N CYS A 4 6.015 5.936 5.792 1.00 0.00 N ATOM 34 CA CYS A 4 6.400 7.186 5.158 1.00 0.00 C ATOM 35 C CYS A 4 5.566 7.425 3.903 1.00 0.00 C ATOM 36 O CYS A 4 5.306 6.501 3.134 1.00 0.00 O ATOM 37 CB CYS A 4 7.887 7.141 4.792 1.00 0.00 C ATOM 38 SG CYS A 4 8.816 6.350 6.134 1.00 0.00 S ATOM 0 H CYS A 4 6.769 5.463 6.290 1.00 0.00 H new ATOM 0 HA CYS A 4 6.222 8.004 5.856 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.027 6.588 3.863 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.261 8.150 4.622 1.00 0.00 H new ATOM 43 N LYS A 5 5.145 8.668 3.706 1.00 0.00 N ATOM 44 CA LYS A 5 4.336 9.012 2.543 1.00 0.00 C ATOM 45 C LYS A 5 4.967 10.168 1.773 1.00 0.00 C ATOM 46 O LYS A 5 4.299 10.712 0.910 1.00 0.00 O ATOM 47 CB LYS A 5 2.927 9.402 2.989 1.00 0.00 C ATOM 48 CG LYS A 5 2.946 10.831 3.532 1.00 0.00 C ATOM 49 CD LYS A 5 1.657 11.106 4.309 1.00 0.00 C ATOM 50 CE LYS A 5 2.003 11.705 5.674 1.00 0.00 C ATOM 51 NZ LYS A 5 2.494 13.100 5.492 1.00 0.00 N1+ ATOM 52 OXT LYS A 5 6.107 10.491 2.061 1.00 0.00 O ATOM 0 H LYS A 5 5.348 9.449 4.330 1.00 0.00 H new ATOM 0 HA LYS A 5 4.284 8.142 1.888 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.234 9.329 2.151 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.573 8.714 3.756 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.810 10.972 4.181 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.045 11.541 2.711 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.022 11.792 3.749 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.093 10.182 4.438 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.125 11.698 6.320 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.765 11.101 6.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.698 13.520 6.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.362 13.091 4.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.766 13.664 5.009 1.00 0.00 H new TER 66 LYS A 5