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+ -156:sc=-0.00818 (180deg=-0.376) 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 165:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 41.810 21.056 21.938 1.00 0.00 N ATOM 2 CA GLN A 1 42.243 19.712 21.622 1.00 0.00 C ATOM 3 C GLN A 1 41.648 18.586 22.465 1.00 0.00 C ATOM 4 O GLN A 1 41.980 17.446 22.123 1.00 0.00 O ATOM 5 CB GLN A 1 43.751 19.593 21.453 1.00 0.00 C ATOM 6 CG GLN A 1 44.171 20.317 20.184 1.00 0.00 C ATOM 7 CD GLN A 1 45.634 20.245 19.768 1.00 0.00 C ATOM 8 OE1 GLN A 1 46.510 20.460 20.597 1.00 0.00 O ATOM 9 NE2 GLN A 1 45.920 19.968 18.498 1.00 0.00 N ATOM 0 H3 GLN A 1 41.930 21.665 21.103 1.00 0.00 H new ATOM 0 HA GLN A 1 41.795 19.544 20.643 1.00 0.00 H new ATOM 0 HB2 GLN A 1 44.261 20.022 22.316 1.00 0.00 H new ATOM 0 HB3 GLN A 1 44.041 18.544 21.400 1.00 0.00 H new ATOM 0 HG2 GLN A 1 43.571 19.925 19.363 1.00 0.00 H new ATOM 0 HG3 GLN A 1 43.908 21.369 20.298 1.00 0.00 H new ATOM 0 HE21 GLN A 1 45.167 19.794 17.832 1.00 0.00 H new ATOM 0 HE22 GLN A 1 46.892 19.930 18.191 1.00 0.00 H new ATOM 18 N ASP A 2 40.818 18.814 23.476 1.00 0.00 N ATOM 19 CA ASP A 2 40.248 17.687 24.198 1.00 0.00 C ATOM 20 C ASP A 2 38.849 17.451 23.616 1.00 0.00 C ATOM 21 O ASP A 2 38.102 18.394 23.417 1.00 0.00 O ATOM 22 CB ASP A 2 40.137 18.008 25.686 1.00 0.00 C ATOM 23 CG ASP A 2 41.321 18.678 26.356 1.00 0.00 C ATOM 24 OD1 ASP A 2 42.263 17.889 26.574 1.00 0.00 O ATOM 25 OD2 ASP A 2 41.312 19.907 26.582 1.00 0.00 O1- ATOM 0 H ASP A 2 40.533 19.736 23.805 1.00 0.00 H new ATOM 0 HA ASP A 2 40.878 16.804 24.093 1.00 0.00 H new ATOM 0 HB2 ASP A 2 39.266 18.649 25.826 1.00 0.00 H new ATOM 0 HB3 ASP A 2 39.936 17.077 26.215 1.00 0.00 H new ATOM 30 N PRO A 3 38.489 16.186 23.400 1.00 0.00 N ATOM 31 CA PRO A 3 37.142 15.902 22.955 1.00 0.00 C ATOM 32 C PRO A 3 36.101 16.038 24.048 1.00 0.00 C ATOM 33 O PRO A 3 36.375 15.732 25.214 1.00 0.00 O ATOM 34 CB PRO A 3 37.131 14.468 22.416 1.00 0.00 C ATOM 35 CG PRO A 3 38.591 14.198 22.053 1.00 0.00 C ATOM 36 CD PRO A 3 39.318 15.036 23.103 1.00 0.00 C ATOM 0 HA PRO A 3 36.875 16.634 22.193 1.00 0.00 H new ATOM 0 HB2 PRO A 3 36.769 13.763 23.164 1.00 0.00 H new ATOM 0 HB3 PRO A 3 36.480 14.373 21.547 1.00 0.00 H new ATOM 0 HG2 PRO A 3 38.844 13.140 22.124 1.00 0.00 H new ATOM 0 HG3 PRO A 3 38.828 14.515 21.037 1.00 0.00 H new ATOM 0 HD2 PRO A 3 39.496 14.450 24.004 1.00 0.00 H new ATOM 0 HD3 PRO A 3 40.293 15.353 22.732 1.00 0.00 H new HETATM 44 N DPR A 4 34.919 16.609 23.809 1.00 0.00 N HETATM 45 CA DPR A 4 33.907 16.806 24.819 1.00 0.00 C HETATM 46 CB DPR A 4 32.565 16.729 24.094 1.00 0.00 C HETATM 47 CG DPR A 4 32.993 17.495 22.852 1.00 0.00 C HETATM 48 CD DPR A 4 34.444 17.145 22.549 1.00 0.00 C HETATM 49 C DPR A 4 34.030 17.994 25.759 1.00 0.00 C HETATM 50 O DPR A 4 33.076 18.664 26.173 1.00 0.00 O HETATM 0 HG3 DPR A 4 32.355 17.235 22.007 1.00 0.00 H new HETATM 0 HG2 DPR A 4 32.887 18.568 23.013 1.00 0.00 H new HETATM 0 HD3 DPR A 4 35.015 18.021 22.242 1.00 0.00 H new HETATM 0 HD2 DPR A 4 34.524 16.415 21.744 1.00 0.00 H new HETATM 0 HB3 DPR A 4 32.247 15.708 23.883 1.00 0.00 H new HETATM 0 HB2 DPR A 4 31.752 17.210 24.639 1.00 0.00 H new HETATM 0 HA DPR A 4 34.035 16.015 25.558 1.00 0.00 H new ATOM 58 N LYS A 5 35.279 18.368 26.033 1.00 0.00 N ATOM 59 CA LYS A 5 35.652 19.601 26.693 1.00 0.00 C ATOM 60 C LYS A 5 35.994 20.766 25.780 1.00 0.00 C ATOM 61 O LYS A 5 35.443 21.847 26.004 1.00 0.00 O ATOM 62 CB LYS A 5 36.739 19.298 27.715 1.00 0.00 C ATOM 63 CG LYS A 5 37.129 20.461 28.620 1.00 0.00 C ATOM 64 CD LYS A 5 38.399 20.250 29.437 1.00 0.00 C ATOM 65 CE LYS A 5 38.725 21.488 30.268 1.00 0.00 C ATOM 66 NZ LYS A 5 40.009 21.336 30.977 1.00 0.00 N1+ ATOM 0 H LYS A 5 36.084 17.792 25.788 1.00 0.00 H new ATOM 0 HA LYS A 5 34.760 19.973 27.198 1.00 0.00 H new ATOM 0 HB2 LYS A 5 36.405 18.470 28.340 1.00 0.00 H new ATOM 0 HB3 LYS A 5 37.629 18.959 27.184 1.00 0.00 H new ATOM 0 HG2 LYS A 5 37.255 21.352 28.005 1.00 0.00 H new ATOM 0 HG3 LYS A 5 36.305 20.660 29.305 1.00 0.00 H new ATOM 0 HD2 LYS A 5 38.275 19.389 30.094 1.00 0.00 H new ATOM 0 HD3 LYS A 5 39.232 20.025 28.770 1.00 0.00 H new ATOM 0 HE2 LYS A 5 38.767 22.363 29.619 1.00 0.00 H new ATOM 0 HE3 LYS A 5 37.927 21.664 30.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 40.202 22.194 31.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 39.959 20.515 31.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 40.772 21.192 30.286 1.00 0.00 H new HETATM 80 N DTH A 6 36.746 20.620 24.680 1.00 0.00 N HETATM 81 CA DTH A 6 36.935 21.649 23.685 1.00 0.00 C HETATM 82 CB DTH A 6 36.081 21.383 22.456 1.00 0.00 C HETATM 83 CG2 DTH A 6 34.624 21.173 22.868 1.00 0.00 C HETATM 84 OG1 DTH A 6 35.969 22.430 21.518 1.00 0.00 O HETATM 85 C DTH A 6 38.404 21.861 23.350 1.00 0.00 C HETATM 86 O DTH A 6 39.241 21.182 23.933 1.00 0.00 O HETATM 0 HG23 DTH A 6 34.556 20.320 23.543 1.00 0.00 H new HETATM 0 HG22 DTH A 6 34.257 22.066 23.374 1.00 0.00 H new HETATM 0 HG21 DTH A 6 34.019 20.983 21.981 1.00 0.00 H new HETATM 0 HG1 DTH A 6 35.400 22.143 20.774 1.00 0.00 H new HETATM 0 HB DTH A 6 36.594 20.533 22.006 1.00 0.00 H new HETATM 0 HA DTH A 6 36.592 22.591 24.112 1.00 0.00 H new HETATM 94 N DAS A 7 38.810 22.783 22.475 1.00 0.00 N HETATM 95 CA DAS A 7 40.173 22.893 21.978 1.00 0.00 C HETATM 96 C DAS A 7 40.633 21.523 21.504 1.00 0.00 C HETATM 97 O DAS A 7 39.852 20.858 20.829 1.00 0.00 O HETATM 98 CB DAS A 7 40.235 23.876 20.817 1.00 0.00 C HETATM 99 CG DAS A 7 41.674 24.379 20.749 1.00 0.00 C HETATM 100 OD1 DAS A 7 42.512 24.330 21.682 1.00 0.00 O1- HETATM 101 OD2 DAS A 7 42.004 24.870 19.650 1.00 0.00 O HETATM 0 HD2 DAS A 7 42.838 25.375 19.754 1.00 0.00 H new HETATM 0 HB3 DAS A 7 39.949 23.392 19.883 1.00 0.00 H new HETATM 0 HB2 DAS A 7 39.542 24.703 20.972 1.00 0.00 H new HETATM 0 HA DAS A 7 40.821 23.254 22.777 1.00 0.00 H new TER 106 DAS A 7