USER MOD reduce.3.24.130724 H: found=0, std=0, add=48, 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 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= -0.0329 X(o=-0.033,f=-0.033) USER MOD Single : A 1 GLN N :NH3+ -164:sc= 0 (180deg=-0.153) USER MOD Single : A 5 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0506) USER MOD Single : A 6 DTH OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 41.742 21.106 22.053 1.00 0.00 N ATOM 2 CA GLN A 1 42.175 19.761 21.741 1.00 0.00 C ATOM 3 C GLN A 1 41.345 18.597 22.254 1.00 0.00 C ATOM 4 O GLN A 1 41.420 17.512 21.671 1.00 0.00 O ATOM 5 CB GLN A 1 43.635 19.534 22.112 1.00 0.00 C ATOM 6 CG GLN A 1 44.613 20.283 21.214 1.00 0.00 C ATOM 7 CD GLN A 1 44.661 19.750 19.780 1.00 0.00 C ATOM 8 OE1 GLN A 1 45.028 18.601 19.552 1.00 0.00 O ATOM 9 NE2 GLN A 1 44.281 20.564 18.795 1.00 0.00 N ATOM 0 H3 GLN A 1 42.229 21.781 21.429 1.00 0.00 H new ATOM 0 HA GLN A 1 42.022 19.742 20.662 1.00 0.00 H new ATOM 0 HB2 GLN A 1 43.792 19.844 23.145 1.00 0.00 H new ATOM 0 HB3 GLN A 1 43.853 18.467 22.063 1.00 0.00 H new ATOM 0 HG2 GLN A 1 44.338 21.337 21.192 1.00 0.00 H new ATOM 0 HG3 GLN A 1 45.611 20.223 21.648 1.00 0.00 H new ATOM 0 HE21 GLN A 1 43.980 21.515 19.007 1.00 0.00 H new ATOM 0 HE22 GLN A 1 44.292 20.236 17.829 1.00 0.00 H new ATOM 18 N ASP A 2 40.545 18.796 23.313 1.00 0.00 N ATOM 19 CA ASP A 2 40.170 17.633 24.088 1.00 0.00 C ATOM 20 C ASP A 2 38.730 17.261 23.759 1.00 0.00 C ATOM 21 O ASP A 2 37.819 18.047 23.999 1.00 0.00 O ATOM 22 CB ASP A 2 40.390 17.928 25.562 1.00 0.00 C ATOM 23 CG ASP A 2 41.834 18.250 25.909 1.00 0.00 C ATOM 24 OD1 ASP A 2 42.095 18.925 26.931 1.00 0.00 O ATOM 25 OD2 ASP A 2 42.708 17.728 25.193 1.00 0.00 O1- ATOM 0 H ASP A 2 40.173 19.692 23.627 1.00 0.00 H new ATOM 0 HA ASP A 2 40.789 16.771 23.838 1.00 0.00 H new ATOM 0 HB2 ASP A 2 39.759 18.767 25.854 1.00 0.00 H new ATOM 0 HB3 ASP A 2 40.067 17.068 26.148 1.00 0.00 H new ATOM 30 N PRO A 3 38.437 16.085 23.189 1.00 0.00 N ATOM 31 CA PRO A 3 37.081 15.593 23.070 1.00 0.00 C ATOM 32 C PRO A 3 36.157 16.013 24.210 1.00 0.00 C ATOM 33 O PRO A 3 36.472 15.701 25.350 1.00 0.00 O ATOM 34 CB PRO A 3 37.247 14.082 22.970 1.00 0.00 C ATOM 35 CG PRO A 3 38.611 13.893 22.308 1.00 0.00 C ATOM 36 CD PRO A 3 39.403 15.149 22.637 1.00 0.00 C ATOM 0 HA PRO A 3 36.580 16.021 22.202 1.00 0.00 H new ATOM 0 HB2 PRO A 3 37.214 13.613 23.953 1.00 0.00 H new ATOM 0 HB3 PRO A 3 36.451 13.633 22.376 1.00 0.00 H new ATOM 0 HG2 PRO A 3 39.112 13.003 22.689 1.00 0.00 H new ATOM 0 HG3 PRO A 3 38.509 13.765 21.230 1.00 0.00 H new ATOM 0 HD2 PRO A 3 40.196 14.936 23.353 1.00 0.00 H new ATOM 0 HD3 PRO A 3 39.879 15.557 21.746 1.00 0.00 H new HETATM 44 N DPR A 4 34.985 16.578 23.878 1.00 0.00 N HETATM 45 CA DPR A 4 33.923 16.888 24.813 1.00 0.00 C HETATM 46 CB DPR A 4 32.643 17.044 24.016 1.00 0.00 C HETATM 47 CG DPR A 4 33.222 17.668 22.746 1.00 0.00 C HETATM 48 CD DPR A 4 34.461 16.810 22.547 1.00 0.00 C HETATM 49 C DPR A 4 34.249 18.083 25.684 1.00 0.00 C HETATM 50 O DPR A 4 33.300 18.746 26.101 1.00 0.00 O HETATM 0 HG3 DPR A 4 32.534 17.603 21.903 1.00 0.00 H new HETATM 0 HG2 DPR A 4 33.466 18.722 22.878 1.00 0.00 H new HETATM 0 HD3 DPR A 4 35.194 17.317 21.919 1.00 0.00 H new HETATM 0 HD2 DPR A 4 34.213 15.871 22.053 1.00 0.00 H new HETATM 0 HB3 DPR A 4 32.146 16.092 23.828 1.00 0.00 H new HETATM 0 HB2 DPR A 4 31.917 17.691 24.509 1.00 0.00 H new HETATM 0 HA DPR A 4 33.798 16.075 25.528 1.00 0.00 H new ATOM 58 N LYS A 5 35.530 18.371 25.909 1.00 0.00 N ATOM 59 CA LYS A 5 35.875 19.596 26.602 1.00 0.00 C ATOM 60 C LYS A 5 36.072 20.752 25.622 1.00 0.00 C ATOM 61 O LYS A 5 35.657 21.855 25.946 1.00 0.00 O ATOM 62 CB LYS A 5 37.127 19.342 27.433 1.00 0.00 C ATOM 63 CG LYS A 5 36.843 18.428 28.622 1.00 0.00 C ATOM 64 CD LYS A 5 38.052 18.096 29.507 1.00 0.00 C ATOM 65 CE LYS A 5 38.841 19.296 30.007 1.00 0.00 C ATOM 66 NZ LYS A 5 37.957 20.036 30.918 1.00 0.00 N1+ ATOM 0 H LYS A 5 36.319 17.789 25.629 1.00 0.00 H new ATOM 0 HA LYS A 5 35.058 19.889 27.261 1.00 0.00 H new ATOM 0 HB2 LYS A 5 37.895 18.892 26.804 1.00 0.00 H new ATOM 0 HB3 LYS A 5 37.524 20.292 27.791 1.00 0.00 H new ATOM 0 HG2 LYS A 5 36.079 18.896 29.243 1.00 0.00 H new ATOM 0 HG3 LYS A 5 36.422 17.495 28.248 1.00 0.00 H new ATOM 0 HD2 LYS A 5 37.705 17.526 30.369 1.00 0.00 H new ATOM 0 HD3 LYS A 5 38.725 17.448 28.946 1.00 0.00 H new ATOM 0 HE2 LYS A 5 39.746 18.976 30.522 1.00 0.00 H new ATOM 0 HE3 LYS A 5 39.154 19.927 29.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 38.488 20.811 31.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 37.157 20.429 30.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 37.599 19.393 31.653 1.00 0.00 H new HETATM 80 N DTH A 6 36.691 20.603 24.444 1.00 0.00 N HETATM 81 CA DTH A 6 36.905 21.719 23.538 1.00 0.00 C HETATM 82 CB DTH A 6 36.185 21.370 22.232 1.00 0.00 C HETATM 83 CG2 DTH A 6 36.584 20.034 21.620 1.00 0.00 C HETATM 84 OG1 DTH A 6 34.781 21.354 22.343 1.00 0.00 O HETATM 85 C DTH A 6 38.367 22.115 23.417 1.00 0.00 C HETATM 86 O DTH A 6 39.214 21.661 24.190 1.00 0.00 O HETATM 0 HG23 DTH A 6 37.651 20.040 21.398 1.00 0.00 H new HETATM 0 HG22 DTH A 6 36.364 19.231 22.324 1.00 0.00 H new HETATM 0 HG21 DTH A 6 36.023 19.873 20.699 1.00 0.00 H new HETATM 0 HG1 DTH A 6 34.387 21.127 21.475 1.00 0.00 H new HETATM 0 HB DTH A 6 36.510 22.182 21.581 1.00 0.00 H new HETATM 0 HA DTH A 6 36.472 22.641 23.926 1.00 0.00 H new HETATM 94 N DAS A 7 38.761 22.886 22.402 1.00 0.00 N HETATM 95 CA DAS A 7 40.170 23.061 22.099 1.00 0.00 C HETATM 96 C DAS A 7 40.691 21.748 21.544 1.00 0.00 C HETATM 97 O DAS A 7 40.069 21.224 20.613 1.00 0.00 O HETATM 98 CB DAS A 7 40.357 24.242 21.149 1.00 0.00 C HETATM 99 CG DAS A 7 39.882 25.578 21.720 1.00 0.00 C HETATM 100 OD1 DAS A 7 39.893 26.585 20.976 1.00 0.00 O1- HETATM 101 OD2 DAS A 7 39.520 25.647 22.908 1.00 0.00 O HETATM 0 HB3 DAS A 7 41.413 24.324 20.890 1.00 0.00 H new HETATM 0 HB2 DAS A 7 39.817 24.041 20.224 1.00 0.00 H new HETATM 0 HA DAS A 7 40.748 23.304 22.991 1.00 0.00 H new TER 106 DAS A 7