USER MOD reduce.3.24.130724 H: found=0, std=0, add=48, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 50 hydrogens (18 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 GLN H1 : A 1 GLN N : A 7 DAS C :(NH2R) USER MOD NoAdj-H: A 1 GLN H2 : A 1 GLN N : A 7 DAS C :(NH2R) USER MOD NoAdj-H: A 4 DPR H : A 4 DPR N : A 3 PRO C :(H bumps) USER MOD NoAdj-H: A 6 DTH HN2 : A 6 DTH N : A 5 LYS C :(H bumps) USER MOD NoAdj-H: A 6 DTH H : A 6 DTH N : A 5 LYS C :(H bumps) USER MOD NoAdj-H: A 7 DAS HD2 : A 7 DAS OD2 : A 7 DAS CG :(short bond) USER MOD NoAdj-H: A 7 DAS H2 : A 7 DAS N : A 6 DTH C :(H bumps) USER MOD NoAdj-H: A 7 DAS H : A 7 DAS N : A 6 DTH C :(H bumps) USER MOD Single : A 1 GLN : amide:sc= -0.0467 X(o=-0.047,f=-0.089) USER MOD Single : A 1 GLN N :NH3+ -169:sc= -0.0754 (180deg=-0.206) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 DTH OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 41.661 21.092 22.360 1.00 0.00 N ATOM 2 CA GLN A 1 42.306 19.935 21.784 1.00 0.00 C ATOM 3 C GLN A 1 41.934 18.627 22.456 1.00 0.00 C ATOM 4 O GLN A 1 42.608 17.614 22.296 1.00 0.00 O ATOM 5 CB GLN A 1 43.816 20.079 21.675 1.00 0.00 C ATOM 6 CG GLN A 1 44.262 21.295 20.866 1.00 0.00 C ATOM 7 CD GLN A 1 43.731 21.488 19.449 1.00 0.00 C ATOM 8 OE1 GLN A 1 43.742 20.491 18.731 1.00 0.00 O ATOM 9 NE2 GLN A 1 43.394 22.697 19.002 1.00 0.00 N ATOM 0 H3 GLN A 1 41.811 21.916 21.744 1.00 0.00 H new ATOM 0 HA GLN A 1 41.909 19.891 20.770 1.00 0.00 H new ATOM 0 HB2 GLN A 1 44.239 20.146 22.678 1.00 0.00 H new ATOM 0 HB3 GLN A 1 44.225 19.179 21.216 1.00 0.00 H new ATOM 0 HG2 GLN A 1 43.997 22.184 21.438 1.00 0.00 H new ATOM 0 HG3 GLN A 1 45.350 21.267 20.807 1.00 0.00 H new ATOM 0 HE21 GLN A 1 43.400 23.495 19.637 1.00 0.00 H new ATOM 0 HE22 GLN A 1 43.130 22.824 18.025 1.00 0.00 H new ATOM 18 N ASP A 2 40.900 18.612 23.312 1.00 0.00 N ATOM 19 CA ASP A 2 40.367 17.410 23.936 1.00 0.00 C ATOM 20 C ASP A 2 38.864 17.235 23.748 1.00 0.00 C ATOM 21 O ASP A 2 38.131 18.172 24.010 1.00 0.00 O ATOM 22 CB ASP A 2 40.723 17.369 25.413 1.00 0.00 C ATOM 23 CG ASP A 2 42.195 17.558 25.761 1.00 0.00 C ATOM 24 OD1 ASP A 2 42.886 16.653 26.286 1.00 0.00 O ATOM 25 OD2 ASP A 2 42.653 18.711 25.578 1.00 0.00 O1- ATOM 0 H ASP A 2 40.406 19.460 23.590 1.00 0.00 H new ATOM 0 HA ASP A 2 40.839 16.572 23.422 1.00 0.00 H new ATOM 0 HB2 ASP A 2 40.149 18.142 25.924 1.00 0.00 H new ATOM 0 HB3 ASP A 2 40.397 16.410 25.817 1.00 0.00 H new ATOM 30 N PRO A 3 38.410 16.009 23.452 1.00 0.00 N ATOM 31 CA PRO A 3 37.012 15.805 23.137 1.00 0.00 C ATOM 32 C PRO A 3 36.027 16.073 24.267 1.00 0.00 C ATOM 33 O PRO A 3 36.269 15.712 25.417 1.00 0.00 O ATOM 34 CB PRO A 3 36.902 14.413 22.531 1.00 0.00 C ATOM 35 CG PRO A 3 38.011 13.671 23.261 1.00 0.00 C ATOM 36 CD PRO A 3 39.091 14.731 23.505 1.00 0.00 C ATOM 0 HA PRO A 3 36.698 16.566 22.422 1.00 0.00 H new ATOM 0 HB2 PRO A 3 35.924 13.965 22.708 1.00 0.00 H new ATOM 0 HB3 PRO A 3 37.057 14.423 21.452 1.00 0.00 H new ATOM 0 HG2 PRO A 3 37.653 13.247 24.199 1.00 0.00 H new ATOM 0 HG3 PRO A 3 38.395 12.844 22.663 1.00 0.00 H new ATOM 0 HD2 PRO A 3 39.572 14.584 24.472 1.00 0.00 H new ATOM 0 HD3 PRO A 3 39.873 14.673 22.748 1.00 0.00 H new HETATM 44 N DPR A 4 34.801 16.526 23.959 1.00 0.00 N HETATM 45 CA DPR A 4 33.796 16.875 24.939 1.00 0.00 C HETATM 46 CB DPR A 4 32.479 16.685 24.195 1.00 0.00 C HETATM 47 CG DPR A 4 32.826 16.999 22.744 1.00 0.00 C HETATM 48 CD DPR A 4 34.277 16.538 22.607 1.00 0.00 C HETATM 49 C DPR A 4 34.077 18.204 25.625 1.00 0.00 C HETATM 50 O DPR A 4 33.172 18.994 25.883 1.00 0.00 O HETATM 0 HG3 DPR A 4 32.171 16.469 22.053 1.00 0.00 H new HETATM 0 HG2 DPR A 4 32.722 18.063 22.529 1.00 0.00 H new HETATM 0 HD3 DPR A 4 34.847 17.214 21.970 1.00 0.00 H new HETATM 0 HD2 DPR A 4 34.335 15.549 22.153 1.00 0.00 H new HETATM 0 HB3 DPR A 4 32.102 15.668 24.304 1.00 0.00 H new HETATM 0 HB2 DPR A 4 31.706 17.354 24.574 1.00 0.00 H new HETATM 0 HA DPR A 4 33.777 16.244 25.828 1.00 0.00 H new ATOM 58 N LYS A 5 35.318 18.430 26.061 1.00 0.00 N ATOM 59 CA LYS A 5 35.843 19.665 26.609 1.00 0.00 C ATOM 60 C LYS A 5 35.941 20.781 25.568 1.00 0.00 C ATOM 61 O LYS A 5 35.434 21.870 25.825 1.00 0.00 O ATOM 62 CB LYS A 5 37.256 19.534 27.160 1.00 0.00 C ATOM 63 CG LYS A 5 37.117 18.971 28.574 1.00 0.00 C ATOM 64 CD LYS A 5 38.408 18.408 29.176 1.00 0.00 C ATOM 65 CE LYS A 5 38.203 17.926 30.608 1.00 0.00 C ATOM 66 NZ LYS A 5 39.405 17.521 31.353 1.00 0.00 N1+ ATOM 0 H LYS A 5 36.027 17.697 26.035 1.00 0.00 H new ATOM 0 HA LYS A 5 35.129 19.901 27.398 1.00 0.00 H new ATOM 0 HB2 LYS A 5 37.857 18.872 26.536 1.00 0.00 H new ATOM 0 HB3 LYS A 5 37.758 20.501 27.175 1.00 0.00 H new ATOM 0 HG2 LYS A 5 36.743 19.759 29.227 1.00 0.00 H new ATOM 0 HG3 LYS A 5 36.365 18.182 28.563 1.00 0.00 H new ATOM 0 HD2 LYS A 5 38.765 17.581 28.562 1.00 0.00 H new ATOM 0 HD3 LYS A 5 39.182 19.175 29.158 1.00 0.00 H new ATOM 0 HE2 LYS A 5 37.710 18.722 31.166 1.00 0.00 H new ATOM 0 HE3 LYS A 5 37.516 17.080 30.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 39.134 17.215 32.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 39.872 16.735 30.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 40.060 18.326 31.420 1.00 0.00 H new HETATM 80 N DTH A 6 36.513 20.537 24.384 1.00 0.00 N HETATM 81 CA DTH A 6 36.828 21.516 23.357 1.00 0.00 C HETATM 82 CB DTH A 6 36.296 21.078 22.002 1.00 0.00 C HETATM 83 CG2 DTH A 6 36.695 19.654 21.606 1.00 0.00 C HETATM 84 OG1 DTH A 6 34.888 21.050 22.102 1.00 0.00 O HETATM 85 C DTH A 6 38.307 21.862 23.328 1.00 0.00 C HETATM 86 O DTH A 6 39.093 21.363 24.132 1.00 0.00 O HETATM 0 HG23 DTH A 6 37.782 19.579 21.564 1.00 0.00 H new HETATM 0 HG22 DTH A 6 36.311 18.950 22.344 1.00 0.00 H new HETATM 0 HG21 DTH A 6 36.277 19.418 20.628 1.00 0.00 H new HETATM 0 HG1 DTH A 6 34.505 20.773 21.244 1.00 0.00 H new HETATM 0 HB DTH A 6 36.701 21.771 21.265 1.00 0.00 H new HETATM 0 HA DTH A 6 36.314 22.442 23.614 1.00 0.00 H new HETATM 94 N DAS A 7 38.751 22.721 22.404 1.00 0.00 N HETATM 95 CA DAS A 7 40.148 23.043 22.187 1.00 0.00 C HETATM 96 C DAS A 7 40.818 21.805 21.595 1.00 0.00 C HETATM 97 O DAS A 7 40.428 21.408 20.504 1.00 0.00 O HETATM 98 CB DAS A 7 40.205 24.328 21.357 1.00 0.00 C HETATM 99 CG DAS A 7 41.617 24.871 21.159 1.00 0.00 C HETATM 100 OD1 DAS A 7 41.836 25.835 20.388 1.00 0.00 O1- HETATM 101 OD2 DAS A 7 42.545 24.356 21.804 1.00 0.00 O HETATM 0 HB3 DAS A 7 39.758 24.139 20.381 1.00 0.00 H new HETATM 0 HB2 DAS A 7 39.597 25.091 21.843 1.00 0.00 H new HETATM 0 HA DAS A 7 40.713 23.267 23.092 1.00 0.00 H new TER 106 DAS A 7