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=-0.00507 X(o=-0.0051,f=-0.082) USER MOD Single : A 1 GLN N :NH3+ -160:sc= -0.258 (180deg=-0.882) 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 41.624 20.961 22.173 1.00 0.00 N ATOM 2 CA GLN A 1 42.336 19.750 21.821 1.00 0.00 C ATOM 3 C GLN A 1 41.770 18.522 22.518 1.00 0.00 C ATOM 4 O GLN A 1 42.185 17.417 22.173 1.00 0.00 O ATOM 5 CB GLN A 1 43.796 19.991 22.188 1.00 0.00 C ATOM 6 CG GLN A 1 44.431 21.105 21.360 1.00 0.00 C ATOM 7 CD GLN A 1 44.386 20.894 19.854 1.00 0.00 C ATOM 8 OE1 GLN A 1 44.865 19.911 19.294 1.00 0.00 O ATOM 9 NE2 GLN A 1 43.738 21.797 19.126 1.00 0.00 N ATOM 0 H3 GLN A 1 41.800 21.689 21.452 1.00 0.00 H new ATOM 0 HA GLN A 1 42.230 19.539 20.757 1.00 0.00 H new ATOM 0 HB2 GLN A 1 43.864 20.245 23.246 1.00 0.00 H new ATOM 0 HB3 GLN A 1 44.360 19.069 22.045 1.00 0.00 H new ATOM 0 HG2 GLN A 1 43.928 22.043 21.595 1.00 0.00 H new ATOM 0 HG3 GLN A 1 45.472 21.216 21.665 1.00 0.00 H new ATOM 0 HE21 GLN A 1 43.334 22.619 19.575 1.00 0.00 H new ATOM 0 HE22 GLN A 1 43.644 21.668 18.119 1.00 0.00 H new ATOM 18 N ASP A 2 40.756 18.633 23.387 1.00 0.00 N ATOM 19 CA ASP A 2 40.204 17.597 24.233 1.00 0.00 C ATOM 20 C ASP A 2 38.746 17.334 23.872 1.00 0.00 C ATOM 21 O ASP A 2 37.881 18.034 24.389 1.00 0.00 O ATOM 22 CB ASP A 2 40.326 17.869 25.725 1.00 0.00 C ATOM 23 CG ASP A 2 41.713 18.268 26.210 1.00 0.00 C ATOM 24 OD1 ASP A 2 41.862 19.384 26.756 1.00 0.00 O ATOM 25 OD2 ASP A 2 42.659 17.479 26.023 1.00 0.00 O1- ATOM 0 H ASP A 2 40.272 19.522 23.517 1.00 0.00 H new ATOM 0 HA ASP A 2 40.810 16.712 24.038 1.00 0.00 H new ATOM 0 HB2 ASP A 2 39.626 18.662 25.990 1.00 0.00 H new ATOM 0 HB3 ASP A 2 40.015 16.975 26.266 1.00 0.00 H new ATOM 30 N PRO A 3 38.372 16.364 23.039 1.00 0.00 N ATOM 31 CA PRO A 3 36.987 16.052 22.734 1.00 0.00 C ATOM 32 C PRO A 3 36.024 16.000 23.908 1.00 0.00 C ATOM 33 O PRO A 3 36.353 15.307 24.861 1.00 0.00 O ATOM 34 CB PRO A 3 37.168 14.758 21.940 1.00 0.00 C ATOM 35 CG PRO A 3 38.510 14.782 21.216 1.00 0.00 C ATOM 36 CD PRO A 3 39.273 15.446 22.365 1.00 0.00 C ATOM 0 HA PRO A 3 36.469 16.839 22.186 1.00 0.00 H new ATOM 0 HB2 PRO A 3 37.121 13.899 22.610 1.00 0.00 H new ATOM 0 HB3 PRO A 3 36.357 14.646 21.220 1.00 0.00 H new ATOM 0 HG2 PRO A 3 38.885 13.792 20.956 1.00 0.00 H new ATOM 0 HG3 PRO A 3 38.502 15.370 20.299 1.00 0.00 H new ATOM 0 HD2 PRO A 3 39.640 14.693 23.063 1.00 0.00 H new ATOM 0 HD3 PRO A 3 40.144 15.979 21.984 1.00 0.00 H new HETATM 44 N DPR A 4 34.857 16.653 23.917 1.00 0.00 N HETATM 45 CA DPR A 4 33.980 16.735 25.064 1.00 0.00 C HETATM 46 CB DPR A 4 32.590 17.134 24.570 1.00 0.00 C HETATM 47 CG DPR A 4 32.880 17.800 23.228 1.00 0.00 C HETATM 48 CD DPR A 4 34.134 17.090 22.735 1.00 0.00 C HETATM 49 C DPR A 4 34.314 17.737 26.155 1.00 0.00 C HETATM 50 O DPR A 4 33.652 17.864 27.187 1.00 0.00 O HETATM 0 HG3 DPR A 4 32.050 17.676 22.532 1.00 0.00 H new HETATM 0 HG2 DPR A 4 33.045 18.872 23.340 1.00 0.00 H new HETATM 0 HD3 DPR A 4 34.747 17.760 22.132 1.00 0.00 H new HETATM 0 HD2 DPR A 4 33.875 16.240 22.103 1.00 0.00 H new HETATM 0 HB3 DPR A 4 31.938 16.268 24.458 1.00 0.00 H new HETATM 0 HB2 DPR A 4 32.097 17.817 25.261 1.00 0.00 H new HETATM 0 HA DPR A 4 34.075 15.749 25.518 1.00 0.00 H new ATOM 58 N LYS A 5 35.390 18.476 25.853 1.00 0.00 N ATOM 59 CA LYS A 5 35.785 19.637 26.614 1.00 0.00 C ATOM 60 C LYS A 5 36.009 20.808 25.670 1.00 0.00 C ATOM 61 O LYS A 5 35.453 21.878 25.909 1.00 0.00 O ATOM 62 CB LYS A 5 36.930 19.361 27.585 1.00 0.00 C ATOM 63 CG LYS A 5 37.304 20.626 28.356 1.00 0.00 C ATOM 64 CD LYS A 5 37.900 20.393 29.740 1.00 0.00 C ATOM 65 CE LYS A 5 36.814 20.057 30.745 1.00 0.00 C ATOM 66 NZ LYS A 5 37.260 19.967 32.148 1.00 0.00 N1+ ATOM 0 H LYS A 5 36.006 18.272 25.066 1.00 0.00 H new ATOM 0 HA LYS A 5 34.971 19.918 27.282 1.00 0.00 H new ATOM 0 HB2 LYS A 5 36.639 18.576 28.284 1.00 0.00 H new ATOM 0 HB3 LYS A 5 37.798 18.994 27.037 1.00 0.00 H new ATOM 0 HG2 LYS A 5 38.019 21.196 27.762 1.00 0.00 H new ATOM 0 HG3 LYS A 5 36.413 21.244 28.462 1.00 0.00 H new ATOM 0 HD2 LYS A 5 38.625 19.581 29.696 1.00 0.00 H new ATOM 0 HD3 LYS A 5 38.438 21.284 30.064 1.00 0.00 H new ATOM 0 HE2 LYS A 5 36.032 20.814 30.677 1.00 0.00 H new ATOM 0 HE3 LYS A 5 36.362 19.106 30.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 36.449 19.734 32.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 37.983 19.224 32.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 37.663 20.879 32.443 1.00 0.00 H new HETATM 80 N DTH A 6 36.778 20.589 24.596 1.00 0.00 N HETATM 81 CA DTH A 6 36.897 21.540 23.510 1.00 0.00 C HETATM 82 CB DTH A 6 36.084 21.075 22.305 1.00 0.00 C HETATM 83 CG2 DTH A 6 36.462 19.697 21.758 1.00 0.00 C HETATM 84 OG1 DTH A 6 34.688 21.092 22.502 1.00 0.00 O HETATM 85 C DTH A 6 38.355 21.741 23.144 1.00 0.00 C HETATM 86 O DTH A 6 39.256 21.058 23.636 1.00 0.00 O HETATM 0 HG23 DTH A 6 37.506 19.704 21.444 1.00 0.00 H new HETATM 0 HG22 DTH A 6 36.322 18.946 22.535 1.00 0.00 H new HETATM 0 HG21 DTH A 6 35.828 19.458 20.904 1.00 0.00 H new HETATM 0 HG1 DTH A 6 34.239 20.783 21.687 1.00 0.00 H new HETATM 0 HB DTH A 6 36.356 21.829 21.566 1.00 0.00 H new HETATM 0 HA DTH A 6 36.496 22.500 23.836 1.00 0.00 H new HETATM 94 N DAS A 7 38.714 22.724 22.306 1.00 0.00 N HETATM 95 CA DAS A 7 40.111 22.939 21.975 1.00 0.00 C HETATM 96 C DAS A 7 40.813 21.708 21.417 1.00 0.00 C HETATM 97 O DAS A 7 40.638 21.463 20.224 1.00 0.00 O HETATM 98 CB DAS A 7 40.201 24.123 21.013 1.00 0.00 C HETATM 99 CG DAS A 7 41.652 24.407 20.645 1.00 0.00 C HETATM 100 OD1 DAS A 7 42.426 24.841 21.530 1.00 0.00 O1- HETATM 101 OD2 DAS A 7 42.040 24.454 19.462 1.00 0.00 O HETATM 0 HB3 DAS A 7 39.627 23.910 20.111 1.00 0.00 H new HETATM 0 HB2 DAS A 7 39.757 25.006 21.473 1.00 0.00 H new HETATM 0 HA DAS A 7 40.644 23.158 22.900 1.00 0.00 H new TER 106 DAS A 7