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 K(o=0,f=-0.79) USER MOD Single : A 1 GLN N :NH3+ -137:sc= -0.298 (180deg=-1.47) 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 175:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 41.843 20.980 22.147 1.00 0.00 N ATOM 2 CA GLN A 1 42.412 19.704 21.753 1.00 0.00 C ATOM 3 C GLN A 1 41.803 18.450 22.358 1.00 0.00 C ATOM 4 O GLN A 1 42.289 17.340 22.180 1.00 0.00 O ATOM 5 CB GLN A 1 43.922 19.700 21.929 1.00 0.00 C ATOM 6 CG GLN A 1 44.589 20.808 21.112 1.00 0.00 C ATOM 7 CD GLN A 1 46.056 20.900 21.509 1.00 0.00 C ATOM 8 OE1 GLN A 1 46.680 19.885 21.823 1.00 0.00 O ATOM 9 NE2 GLN A 1 46.729 22.037 21.288 1.00 0.00 N ATOM 0 H3 GLN A 1 41.744 21.589 21.310 1.00 0.00 H new ATOM 0 HA GLN A 1 42.143 19.635 20.699 1.00 0.00 H new ATOM 0 HB2 GLN A 1 44.166 19.828 22.984 1.00 0.00 H new ATOM 0 HB3 GLN A 1 44.321 18.733 21.625 1.00 0.00 H new ATOM 0 HG2 GLN A 1 44.500 20.596 20.047 1.00 0.00 H new ATOM 0 HG3 GLN A 1 44.090 21.760 21.291 1.00 0.00 H new ATOM 0 HE21 GLN A 1 46.226 22.885 21.027 1.00 0.00 H new ATOM 0 HE22 GLN A 1 47.745 22.055 21.380 1.00 0.00 H new ATOM 18 N ASP A 2 40.837 18.688 23.258 1.00 0.00 N ATOM 19 CA ASP A 2 40.132 17.783 24.140 1.00 0.00 C ATOM 20 C ASP A 2 38.678 17.496 23.808 1.00 0.00 C ATOM 21 O ASP A 2 37.832 18.232 24.322 1.00 0.00 O ATOM 22 CB ASP A 2 40.308 18.105 25.617 1.00 0.00 C ATOM 23 CG ASP A 2 41.787 18.225 25.979 1.00 0.00 C ATOM 24 OD1 ASP A 2 42.266 19.273 26.459 1.00 0.00 O ATOM 25 OD2 ASP A 2 42.383 17.123 25.993 1.00 0.00 O1- ATOM 0 H ASP A 2 40.500 19.642 23.390 1.00 0.00 H new ATOM 0 HA ASP A 2 40.646 16.844 23.934 1.00 0.00 H new ATOM 0 HB2 ASP A 2 39.795 19.038 25.853 1.00 0.00 H new ATOM 0 HB3 ASP A 2 39.844 17.325 26.221 1.00 0.00 H new ATOM 30 N PRO A 3 38.275 16.617 22.896 1.00 0.00 N ATOM 31 CA PRO A 3 36.894 16.201 22.746 1.00 0.00 C ATOM 32 C PRO A 3 36.131 15.964 24.035 1.00 0.00 C ATOM 33 O PRO A 3 36.654 15.465 25.031 1.00 0.00 O ATOM 34 CB PRO A 3 36.961 14.958 21.862 1.00 0.00 C ATOM 35 CG PRO A 3 38.326 15.043 21.171 1.00 0.00 C ATOM 36 CD PRO A 3 39.212 15.777 22.177 1.00 0.00 C ATOM 0 HA PRO A 3 36.311 17.009 22.304 1.00 0.00 H new ATOM 0 HB2 PRO A 3 36.873 14.047 22.453 1.00 0.00 H new ATOM 0 HB3 PRO A 3 36.149 14.946 21.135 1.00 0.00 H new ATOM 0 HG2 PRO A 3 38.719 14.052 20.943 1.00 0.00 H new ATOM 0 HG3 PRO A 3 38.261 15.585 20.228 1.00 0.00 H new ATOM 0 HD2 PRO A 3 39.724 15.083 22.844 1.00 0.00 H new ATOM 0 HD3 PRO A 3 39.982 16.367 21.680 1.00 0.00 H new HETATM 44 N DPR A 4 34.857 16.373 24.071 1.00 0.00 N HETATM 45 CA DPR A 4 34.012 16.414 25.248 1.00 0.00 C HETATM 46 CB DPR A 4 32.558 16.615 24.817 1.00 0.00 C HETATM 47 CG DPR A 4 32.603 16.289 23.323 1.00 0.00 C HETATM 48 CD DPR A 4 34.030 16.664 22.917 1.00 0.00 C HETATM 49 C DPR A 4 34.408 17.533 26.188 1.00 0.00 C HETATM 50 O DPR A 4 33.850 17.616 27.282 1.00 0.00 O HETATM 0 HG3 DPR A 4 32.397 15.235 23.136 1.00 0.00 H new HETATM 0 HG2 DPR A 4 31.863 16.863 22.765 1.00 0.00 H new HETATM 0 HD3 DPR A 4 34.095 17.717 22.645 1.00 0.00 H new HETATM 0 HD2 DPR A 4 34.354 16.090 22.049 1.00 0.00 H new HETATM 0 HB3 DPR A 4 31.881 15.953 25.356 1.00 0.00 H new HETATM 0 HB2 DPR A 4 32.219 17.635 24.999 1.00 0.00 H new HETATM 0 HA DPR A 4 34.131 15.469 25.779 1.00 0.00 H new ATOM 58 N LYS A 5 35.391 18.362 25.827 1.00 0.00 N ATOM 59 CA LYS A 5 35.669 19.633 26.486 1.00 0.00 C ATOM 60 C LYS A 5 35.816 20.753 25.471 1.00 0.00 C ATOM 61 O LYS A 5 35.096 21.731 25.653 1.00 0.00 O ATOM 62 CB LYS A 5 36.876 19.399 27.380 1.00 0.00 C ATOM 63 CG LYS A 5 37.502 20.666 27.963 1.00 0.00 C ATOM 64 CD LYS A 5 38.730 20.300 28.793 1.00 0.00 C ATOM 65 CE LYS A 5 39.392 21.368 29.653 1.00 0.00 C ATOM 66 NZ LYS A 5 39.623 22.629 28.933 1.00 0.00 N1+ ATOM 0 H LYS A 5 36.025 18.161 25.054 1.00 0.00 H new ATOM 0 HA LYS A 5 34.844 19.972 27.113 1.00 0.00 H new ATOM 0 HB2 LYS A 5 36.580 18.747 28.202 1.00 0.00 H new ATOM 0 HB3 LYS A 5 37.636 18.866 26.808 1.00 0.00 H new ATOM 0 HG2 LYS A 5 37.784 21.346 27.160 1.00 0.00 H new ATOM 0 HG3 LYS A 5 36.775 21.190 28.584 1.00 0.00 H new ATOM 0 HD2 LYS A 5 38.448 19.478 29.451 1.00 0.00 H new ATOM 0 HD3 LYS A 5 39.486 19.916 28.108 1.00 0.00 H new ATOM 0 HE2 LYS A 5 38.766 21.564 30.524 1.00 0.00 H new ATOM 0 HE3 LYS A 5 40.344 20.989 30.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 40.075 23.315 29.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 40.243 22.454 28.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 38.714 23.011 28.602 1.00 0.00 H new HETATM 80 N DTH A 6 36.687 20.625 24.465 1.00 0.00 N HETATM 81 CA DTH A 6 36.887 21.699 23.506 1.00 0.00 C HETATM 82 CB DTH A 6 36.144 21.416 22.212 1.00 0.00 C HETATM 83 CG2 DTH A 6 36.474 20.063 21.560 1.00 0.00 C HETATM 84 OG1 DTH A 6 34.749 21.532 22.328 1.00 0.00 O HETATM 85 C DTH A 6 38.380 21.797 23.216 1.00 0.00 C HETATM 86 O DTH A 6 39.150 21.050 23.821 1.00 0.00 O HETATM 0 HG23 DTH A 6 37.538 20.022 21.326 1.00 0.00 H new HETATM 0 HG22 DTH A 6 36.222 19.256 22.249 1.00 0.00 H new HETATM 0 HG21 DTH A 6 35.896 19.951 20.643 1.00 0.00 H new HETATM 0 HG1 DTH A 6 34.332 21.339 21.462 1.00 0.00 H new HETATM 0 HB DTH A 6 36.516 22.202 21.555 1.00 0.00 H new HETATM 0 HA DTH A 6 36.505 22.632 23.921 1.00 0.00 H new HETATM 94 N DAS A 7 38.886 22.709 22.380 1.00 0.00 N HETATM 95 CA DAS A 7 40.294 22.815 22.072 1.00 0.00 C HETATM 96 C DAS A 7 40.794 21.497 21.497 1.00 0.00 C HETATM 97 O DAS A 7 40.288 20.979 20.496 1.00 0.00 O HETATM 98 CB DAS A 7 40.511 23.928 21.049 1.00 0.00 C HETATM 99 CG DAS A 7 41.967 24.064 20.622 1.00 0.00 C HETATM 100 OD1 DAS A 7 42.961 24.042 21.368 1.00 0.00 O1- HETATM 101 OD2 DAS A 7 42.149 23.987 19.381 1.00 0.00 O HETATM 0 HD2 DAS A 7 43.092 24.159 19.177 1.00 0.00 H new HETATM 0 HB3 DAS A 7 39.897 23.732 20.170 1.00 0.00 H new HETATM 0 HB2 DAS A 7 40.171 24.874 21.471 1.00 0.00 H new HETATM 0 HA DAS A 7 40.845 23.045 22.984 1.00 0.00 H new TER 106 DAS A 7