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+ -161:sc=-0.00405 (180deg=-0.0902) USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 10.258 3.516 3.661 1.00 0.00 N1+ HETATM 2 CA DAL A 1 9.375 4.065 4.728 1.00 0.00 C HETATM 3 CB DAL A 1 10.056 5.271 5.376 1.00 0.00 C HETATM 4 C DAL A 1 9.117 2.983 5.777 1.00 0.00 C HETATM 5 O DAL A 1 9.869 2.855 6.744 1.00 0.00 O HETATM 0 HB3 DAL A 1 11.006 4.962 5.812 1.00 0.00 H new HETATM 0 HB2 DAL A 1 10.235 6.037 4.621 1.00 0.00 H new HETATM 0 HA DAL A 1 8.424 4.379 4.297 1.00 0.00 H new HETATM 0 H2 DAL A 1 9.960 2.704 3.120 1.00 0.00 H new HETATM 0 H DAL A 1 11.160 3.952 3.471 1.00 0.00 H new ATOM 12 N PRO A 2 8.078 2.206 5.601 1.00 0.00 N ATOM 13 CA PRO A 2 7.147 2.332 4.449 1.00 0.00 C ATOM 14 C PRO A 2 6.086 3.399 4.684 1.00 0.00 C ATOM 15 O PRO A 2 5.848 4.244 3.821 1.00 0.00 O ATOM 16 CB PRO A 2 6.530 0.938 4.350 1.00 0.00 C ATOM 17 CG PRO A 2 6.523 0.418 5.752 1.00 0.00 C ATOM 18 CD PRO A 2 7.677 1.106 6.495 1.00 0.00 C ATOM 0 HA PRO A 2 7.649 2.646 3.534 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.521 0.981 3.940 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.114 0.294 3.693 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.571 0.632 6.237 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.650 -0.665 5.762 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.358 1.480 7.468 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.503 0.417 6.674 1.00 0.00 H new ATOM 26 N GLY A 3 5.461 3.374 5.857 1.00 0.00 N ATOM 27 CA GLY A 3 4.448 4.371 6.167 1.00 0.00 C ATOM 28 C GLY A 3 4.869 5.713 5.573 1.00 0.00 C ATOM 29 O GLY A 3 4.069 6.399 4.935 1.00 0.00 O ATOM 0 H GLY A 3 5.634 2.689 6.593 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.484 4.066 5.761 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.326 4.459 7.246 1.00 0.00 H new ATOM 33 N CYS A 4 6.141 6.077 5.778 1.00 0.00 N ATOM 34 CA CYS A 4 6.662 7.327 5.249 1.00 0.00 C ATOM 35 C CYS A 4 6.033 7.641 3.896 1.00 0.00 C ATOM 36 O CYS A 4 6.592 7.312 2.850 1.00 0.00 O ATOM 37 CB CYS A 4 8.184 7.233 5.101 1.00 0.00 C ATOM 38 SG CYS A 4 8.856 6.164 6.400 1.00 0.00 S ATOM 0 H CYS A 4 6.818 5.523 6.303 1.00 0.00 H new ATOM 0 HA CYS A 4 6.413 8.129 5.944 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.440 6.834 4.119 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.628 8.226 5.167 1.00 0.00 H new ATOM 43 N LYS A 5 4.868 8.280 3.925 1.00 0.00 N ATOM 44 CA LYS A 5 4.172 8.633 2.694 1.00 0.00 C ATOM 45 C LYS A 5 4.571 10.032 2.235 1.00 0.00 C ATOM 46 O LYS A 5 5.760 10.298 2.178 1.00 0.00 O ATOM 47 CB LYS A 5 2.658 8.578 2.914 1.00 0.00 C ATOM 48 CG LYS A 5 2.276 9.513 4.064 1.00 0.00 C ATOM 49 CD LYS A 5 0.762 9.745 4.055 1.00 0.00 C ATOM 50 CE LYS A 5 0.472 11.239 3.895 1.00 0.00 C ATOM 51 NZ LYS A 5 0.908 11.963 5.122 1.00 0.00 N1+ ATOM 52 OXT LYS A 5 3.682 10.815 1.947 1.00 0.00 O ATOM 0 H LYS A 5 4.389 8.562 4.780 1.00 0.00 H new ATOM 0 HA LYS A 5 4.452 7.916 1.923 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.136 8.872 2.003 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.350 7.558 3.143 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.582 9.079 5.016 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.800 10.463 3.963 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.303 9.186 3.239 1.00 0.00 H new ATOM 0 HD3 LYS A 5 0.322 9.376 4.981 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.996 11.631 3.023 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -0.593 11.398 3.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.438 12.890 5.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.652 11.407 5.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.939 12.098 5.097 1.00 0.00 H new TER 66 LYS A 5