USER MOD reduce.3.24.130724 H: found=0, std=0, add=49, rem=0, adj=3 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 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 X(o=0,f=0) USER MOD Single : A 1 GLN N :NH3+ -170:sc= -0.083 (180deg=-0.163) 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 Single : A 7 DAS OD2 : rot 166:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 41.679 21.022 22.184 1.00 0.00 N ATOM 2 CA GLN A 1 42.276 19.844 21.593 1.00 0.00 C ATOM 3 C GLN A 1 41.957 18.591 22.404 1.00 0.00 C ATOM 4 O GLN A 1 42.625 17.559 22.341 1.00 0.00 O ATOM 5 CB GLN A 1 43.769 20.012 21.314 1.00 0.00 C ATOM 6 CG GLN A 1 44.185 21.240 20.516 1.00 0.00 C ATOM 7 CD GLN A 1 45.508 20.984 19.796 1.00 0.00 C ATOM 8 OE1 GLN A 1 46.595 21.093 20.367 1.00 0.00 O ATOM 9 NE2 GLN A 1 45.509 20.620 18.510 1.00 0.00 N ATOM 0 H3 GLN A 1 41.768 21.823 21.527 1.00 0.00 H new ATOM 0 HA GLN A 1 41.816 19.711 20.614 1.00 0.00 H new ATOM 0 HB2 GLN A 1 44.293 20.035 22.270 1.00 0.00 H new ATOM 0 HB3 GLN A 1 44.117 19.127 20.781 1.00 0.00 H new ATOM 0 HG2 GLN A 1 43.411 21.489 19.790 1.00 0.00 H new ATOM 0 HG3 GLN A 1 44.286 22.097 21.182 1.00 0.00 H new ATOM 0 HE21 GLN A 1 44.627 20.520 18.007 1.00 0.00 H new ATOM 0 HE22 GLN A 1 46.392 20.442 18.031 1.00 0.00 H new ATOM 18 N ASP A 2 40.849 18.585 23.151 1.00 0.00 N ATOM 19 CA ASP A 2 40.286 17.489 23.915 1.00 0.00 C ATOM 20 C ASP A 2 38.796 17.372 23.644 1.00 0.00 C ATOM 21 O ASP A 2 37.970 18.264 23.809 1.00 0.00 O ATOM 22 CB ASP A 2 40.525 17.647 25.423 1.00 0.00 C ATOM 23 CG ASP A 2 41.841 18.252 25.882 1.00 0.00 C ATOM 24 OD1 ASP A 2 42.895 17.575 25.882 1.00 0.00 O ATOM 25 OD2 ASP A 2 41.872 19.423 26.309 1.00 0.00 O1- ATOM 0 H ASP A 2 40.279 19.427 23.238 1.00 0.00 H new ATOM 0 HA ASP A 2 40.794 16.580 23.593 1.00 0.00 H new ATOM 0 HB2 ASP A 2 39.718 18.260 25.825 1.00 0.00 H new ATOM 0 HB3 ASP A 2 40.435 16.661 25.879 1.00 0.00 H new ATOM 30 N PRO A 3 38.350 16.181 23.232 1.00 0.00 N ATOM 31 CA PRO A 3 36.950 15.860 23.048 1.00 0.00 C ATOM 32 C PRO A 3 36.088 15.994 24.296 1.00 0.00 C ATOM 33 O PRO A 3 36.532 15.786 25.413 1.00 0.00 O ATOM 34 CB PRO A 3 37.032 14.455 22.457 1.00 0.00 C ATOM 35 CG PRO A 3 38.434 14.240 21.904 1.00 0.00 C ATOM 36 CD PRO A 3 39.199 15.032 22.972 1.00 0.00 C ATOM 0 HA PRO A 3 36.426 16.565 22.402 1.00 0.00 H new ATOM 0 HB2 PRO A 3 36.809 13.710 23.221 1.00 0.00 H new ATOM 0 HB3 PRO A 3 36.291 14.333 21.667 1.00 0.00 H new ATOM 0 HG2 PRO A 3 38.721 13.189 21.865 1.00 0.00 H new ATOM 0 HG3 PRO A 3 38.563 14.643 20.900 1.00 0.00 H new ATOM 0 HD2 PRO A 3 39.355 14.439 23.873 1.00 0.00 H new ATOM 0 HD3 PRO A 3 40.183 15.335 22.615 1.00 0.00 H new HETATM 44 N DPR A 4 34.796 16.299 24.140 1.00 0.00 N HETATM 45 CA DPR A 4 33.908 16.472 25.270 1.00 0.00 C HETATM 46 CB DPR A 4 32.487 16.402 24.719 1.00 0.00 C HETATM 47 CG DPR A 4 32.651 15.526 23.492 1.00 0.00 C HETATM 48 CD DPR A 4 33.966 16.101 22.963 1.00 0.00 C HETATM 49 C DPR A 4 34.204 17.754 26.040 1.00 0.00 C HETATM 50 O DPR A 4 33.431 18.148 26.910 1.00 0.00 O HETATM 0 HG3 DPR A 4 32.723 14.466 23.737 1.00 0.00 H new HETATM 0 HG2 DPR A 4 31.829 15.634 22.784 1.00 0.00 H new HETATM 0 HD3 DPR A 4 33.801 17.040 22.435 1.00 0.00 H new HETATM 0 HD2 DPR A 4 34.439 15.418 22.258 1.00 0.00 H new HETATM 0 HB3 DPR A 4 31.794 15.966 25.439 1.00 0.00 H new HETATM 0 HB2 DPR A 4 32.102 17.389 24.464 1.00 0.00 H new HETATM 0 HA DPR A 4 34.052 15.686 26.011 1.00 0.00 H new ATOM 58 N LYS A 5 35.233 18.559 25.751 1.00 0.00 N ATOM 59 CA LYS A 5 35.549 19.808 26.406 1.00 0.00 C ATOM 60 C LYS A 5 35.763 20.896 25.369 1.00 0.00 C ATOM 61 O LYS A 5 35.141 21.943 25.562 1.00 0.00 O ATOM 62 CB LYS A 5 36.768 19.577 27.296 1.00 0.00 C ATOM 63 CG LYS A 5 36.637 18.343 28.182 1.00 0.00 C ATOM 64 CD LYS A 5 37.603 18.272 29.363 1.00 0.00 C ATOM 65 CE LYS A 5 37.556 17.027 30.235 1.00 0.00 C ATOM 66 NZ LYS A 5 38.179 17.225 31.559 1.00 0.00 N1+ ATOM 0 H LYS A 5 35.897 18.333 25.011 1.00 0.00 H new ATOM 0 HA LYS A 5 34.728 20.149 27.037 1.00 0.00 H new ATOM 0 HB2 LYS A 5 37.654 19.474 26.669 1.00 0.00 H new ATOM 0 HB3 LYS A 5 36.922 20.454 27.925 1.00 0.00 H new ATOM 0 HG2 LYS A 5 35.618 18.300 28.566 1.00 0.00 H new ATOM 0 HG3 LYS A 5 36.782 17.457 27.564 1.00 0.00 H new ATOM 0 HD2 LYS A 5 38.617 18.373 28.975 1.00 0.00 H new ATOM 0 HD3 LYS A 5 37.419 19.136 30.001 1.00 0.00 H new ATOM 0 HE2 LYS A 5 36.518 16.724 30.370 1.00 0.00 H new ATOM 0 HE3 LYS A 5 38.062 16.210 29.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 38.117 16.343 32.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 39.178 17.487 31.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 37.682 17.984 32.067 1.00 0.00 H new HETATM 80 N DTH A 6 36.503 20.691 24.278 1.00 0.00 N HETATM 81 CA DTH A 6 36.933 21.666 23.300 1.00 0.00 C HETATM 82 CB DTH A 6 36.367 21.449 21.897 1.00 0.00 C HETATM 83 CG2 DTH A 6 36.264 19.973 21.491 1.00 0.00 C HETATM 84 OG1 DTH A 6 35.019 21.866 21.862 1.00 0.00 O HETATM 85 C DTH A 6 38.444 21.865 23.265 1.00 0.00 C HETATM 86 O DTH A 6 39.148 21.037 23.846 1.00 0.00 O HETATM 0 HG23 DTH A 6 37.255 19.520 21.513 1.00 0.00 H new HETATM 0 HG22 DTH A 6 35.610 19.449 22.188 1.00 0.00 H new HETATM 0 HG21 DTH A 6 35.854 19.900 20.484 1.00 0.00 H new HETATM 0 HG1 DTH A 6 34.657 21.728 20.962 1.00 0.00 H new HETATM 0 HB DTH A 6 37.046 21.995 21.242 1.00 0.00 H new HETATM 0 HA DTH A 6 36.494 22.597 23.659 1.00 0.00 H new HETATM 94 N DAS A 7 38.973 22.872 22.559 1.00 0.00 N HETATM 95 CA DAS A 7 40.398 23.111 22.419 1.00 0.00 C HETATM 96 C DAS A 7 41.045 22.018 21.565 1.00 0.00 C HETATM 97 O DAS A 7 40.818 21.921 20.365 1.00 0.00 O HETATM 98 CB DAS A 7 40.486 24.481 21.755 1.00 0.00 C HETATM 99 CG DAS A 7 41.893 25.019 21.529 1.00 0.00 C HETATM 100 OD1 DAS A 7 42.672 25.091 22.498 1.00 0.00 O1- HETATM 101 OD2 DAS A 7 42.138 25.602 20.451 1.00 0.00 O HETATM 0 HD2 DAS A 7 42.989 26.082 20.525 1.00 0.00 H new HETATM 0 HB3 DAS A 7 39.978 24.430 20.792 1.00 0.00 H new HETATM 0 HB2 DAS A 7 39.938 25.197 22.368 1.00 0.00 H new HETATM 0 HA DAS A 7 40.930 23.090 23.370 1.00 0.00 H new TER 106 DAS A 7