USER MOD reduce.3.24.130724 H: found=0, std=0, add=50, 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 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+ -179:sc= 0.262 (180deg=0.262) 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 177:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 41.631 21.056 22.007 1.00 0.00 N ATOM 2 CA GLN A 1 42.096 19.800 21.468 1.00 0.00 C ATOM 3 C GLN A 1 41.452 18.633 22.193 1.00 0.00 C ATOM 4 O GLN A 1 41.478 17.537 21.617 1.00 0.00 O ATOM 5 CB GLN A 1 43.598 19.663 21.665 1.00 0.00 C ATOM 6 CG GLN A 1 44.237 18.582 20.797 1.00 0.00 C ATOM 7 CD GLN A 1 45.760 18.593 20.737 1.00 0.00 C ATOM 8 OE1 GLN A 1 46.353 18.964 19.731 1.00 0.00 O ATOM 9 NE2 GLN A 1 46.413 18.323 21.863 1.00 0.00 N ATOM 0 H3 GLN A 1 42.071 21.841 21.486 1.00 0.00 H new ATOM 0 HA GLN A 1 41.836 19.788 20.410 1.00 0.00 H new ATOM 0 HB2 GLN A 1 44.073 20.619 21.446 1.00 0.00 H new ATOM 0 HB3 GLN A 1 43.799 19.440 22.713 1.00 0.00 H new ATOM 0 HG2 GLN A 1 43.914 17.609 21.166 1.00 0.00 H new ATOM 0 HG3 GLN A 1 43.852 18.682 19.782 1.00 0.00 H new ATOM 0 HE21 GLN A 1 45.900 18.015 22.689 1.00 0.00 H new ATOM 0 HE22 GLN A 1 47.427 18.423 21.901 1.00 0.00 H new ATOM 18 N ASP A 2 40.768 18.734 23.337 1.00 0.00 N ATOM 19 CA ASP A 2 40.270 17.601 24.086 1.00 0.00 C ATOM 20 C ASP A 2 38.840 17.237 23.740 1.00 0.00 C ATOM 21 O ASP A 2 38.040 18.165 23.577 1.00 0.00 O ATOM 22 CB ASP A 2 40.376 17.917 25.581 1.00 0.00 C ATOM 23 CG ASP A 2 41.759 18.417 25.967 1.00 0.00 C ATOM 24 OD1 ASP A 2 42.759 17.806 25.533 1.00 0.00 O ATOM 25 OD2 ASP A 2 41.809 19.307 26.837 1.00 0.00 O1- ATOM 0 H ASP A 2 40.546 19.631 23.769 1.00 0.00 H new ATOM 0 HA ASP A 2 40.881 16.738 23.821 1.00 0.00 H new ATOM 0 HB2 ASP A 2 39.633 18.670 25.845 1.00 0.00 H new ATOM 0 HB3 ASP A 2 40.142 17.022 26.157 1.00 0.00 H new ATOM 30 N PRO A 3 38.489 15.949 23.689 1.00 0.00 N ATOM 31 CA PRO A 3 37.164 15.544 23.292 1.00 0.00 C ATOM 32 C PRO A 3 36.099 15.968 24.304 1.00 0.00 C ATOM 33 O PRO A 3 36.368 15.898 25.500 1.00 0.00 O ATOM 34 CB PRO A 3 37.301 14.028 23.189 1.00 0.00 C ATOM 35 CG PRO A 3 38.730 13.556 23.397 1.00 0.00 C ATOM 36 CD PRO A 3 39.290 14.803 24.077 1.00 0.00 C ATOM 0 HA PRO A 3 36.830 16.009 22.364 1.00 0.00 H new ATOM 0 HB2 PRO A 3 36.655 13.557 23.930 1.00 0.00 H new ATOM 0 HB3 PRO A 3 36.953 13.701 22.209 1.00 0.00 H new ATOM 0 HG2 PRO A 3 38.794 12.668 24.026 1.00 0.00 H new ATOM 0 HG3 PRO A 3 39.238 13.322 22.461 1.00 0.00 H new ATOM 0 HD2 PRO A 3 39.274 14.681 25.160 1.00 0.00 H new ATOM 0 HD3 PRO A 3 40.330 14.955 23.789 1.00 0.00 H new HETATM 44 N DPR A 4 35.007 16.567 23.830 1.00 0.00 N HETATM 45 CA DPR A 4 33.881 16.973 24.654 1.00 0.00 C HETATM 46 CB DPR A 4 32.651 17.049 23.753 1.00 0.00 C HETATM 47 CG DPR A 4 33.283 17.364 22.402 1.00 0.00 C HETATM 48 CD DPR A 4 34.703 16.779 22.431 1.00 0.00 C HETATM 49 C DPR A 4 34.250 18.280 25.356 1.00 0.00 C HETATM 50 O DPR A 4 33.500 19.250 25.237 1.00 0.00 O HETATM 0 HG3 DPR A 4 32.701 16.926 21.591 1.00 0.00 H new HETATM 0 HG2 DPR A 4 33.311 18.440 22.230 1.00 0.00 H new HETATM 0 HD3 DPR A 4 35.418 17.463 21.974 1.00 0.00 H new HETATM 0 HD2 DPR A 4 34.754 15.844 21.873 1.00 0.00 H new HETATM 0 HB3 DPR A 4 32.095 16.111 23.737 1.00 0.00 H new HETATM 0 HB2 DPR A 4 31.956 17.826 24.072 1.00 0.00 H new HETATM 0 HA DPR A 4 33.642 16.263 25.446 1.00 0.00 H new ATOM 58 N LYS A 5 35.388 18.393 26.039 1.00 0.00 N ATOM 59 CA LYS A 5 35.783 19.651 26.632 1.00 0.00 C ATOM 60 C LYS A 5 35.926 20.821 25.656 1.00 0.00 C ATOM 61 O LYS A 5 35.474 21.912 26.002 1.00 0.00 O ATOM 62 CB LYS A 5 37.085 19.581 27.418 1.00 0.00 C ATOM 63 CG LYS A 5 37.154 18.436 28.426 1.00 0.00 C ATOM 64 CD LYS A 5 38.413 18.461 29.291 1.00 0.00 C ATOM 65 CE LYS A 5 38.662 17.463 30.411 1.00 0.00 C ATOM 66 NZ LYS A 5 39.870 17.753 31.210 1.00 0.00 N1+ ATOM 0 H LYS A 5 36.044 17.627 26.190 1.00 0.00 H new ATOM 0 HA LYS A 5 34.940 19.840 27.296 1.00 0.00 H new ATOM 0 HB2 LYS A 5 37.913 19.482 26.717 1.00 0.00 H new ATOM 0 HB3 LYS A 5 37.227 20.523 27.947 1.00 0.00 H new ATOM 0 HG2 LYS A 5 36.278 18.478 29.073 1.00 0.00 H new ATOM 0 HG3 LYS A 5 37.109 17.488 27.890 1.00 0.00 H new ATOM 0 HD2 LYS A 5 39.260 18.380 28.609 1.00 0.00 H new ATOM 0 HD3 LYS A 5 38.460 19.452 29.742 1.00 0.00 H new ATOM 0 HE2 LYS A 5 37.795 17.449 31.072 1.00 0.00 H new ATOM 0 HE3 LYS A 5 38.752 16.465 29.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 39.976 17.033 31.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 40.707 17.739 30.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 39.779 18.692 31.648 1.00 0.00 H new HETATM 80 N DTH A 6 36.495 20.615 24.469 1.00 0.00 N HETATM 81 CA DTH A 6 36.893 21.627 23.523 1.00 0.00 C HETATM 82 CB DTH A 6 36.210 21.254 22.203 1.00 0.00 C HETATM 83 CG2 DTH A 6 34.691 21.392 22.219 1.00 0.00 C HETATM 84 OG1 DTH A 6 36.566 22.083 21.123 1.00 0.00 O HETATM 85 C DTH A 6 38.390 21.871 23.389 1.00 0.00 C HETATM 86 O DTH A 6 39.168 21.021 23.843 1.00 0.00 O HETATM 0 HG23 DTH A 6 34.275 20.741 22.987 1.00 0.00 H new HETATM 0 HG22 DTH A 6 34.422 22.426 22.435 1.00 0.00 H new HETATM 0 HG21 DTH A 6 34.290 21.108 21.246 1.00 0.00 H new HETATM 0 HG1 DTH A 6 36.096 21.788 20.315 1.00 0.00 H new HETATM 0 HB DTH A 6 36.542 20.222 22.086 1.00 0.00 H new HETATM 0 HA DTH A 6 36.569 22.602 23.887 1.00 0.00 H new HETATM 94 N DAS A 7 38.855 22.971 22.794 1.00 0.00 N HETATM 95 CA DAS A 7 40.214 23.055 22.295 1.00 0.00 C HETATM 96 C DAS A 7 40.617 21.795 21.552 1.00 0.00 C HETATM 97 O DAS A 7 40.073 21.547 20.480 1.00 0.00 O HETATM 98 CB DAS A 7 40.271 24.256 21.358 1.00 0.00 C HETATM 99 CG DAS A 7 41.596 24.435 20.629 1.00 0.00 C HETATM 100 OD1 DAS A 7 42.627 23.801 20.931 1.00 0.00 O1- HETATM 101 OD2 DAS A 7 41.563 25.316 19.739 1.00 0.00 O HETATM 0 HD2 DAS A 7 42.454 25.414 19.342 1.00 0.00 H new HETATM 0 HB3 DAS A 7 39.476 24.160 20.619 1.00 0.00 H new HETATM 0 HB2 DAS A 7 40.064 25.158 21.934 1.00 0.00 H new HETATM 0 HA DAS A 7 40.909 23.165 23.128 1.00 0.00 H new HETATM 0 H2 DAS A 7 38.454 23.751 23.314 1.00 0.00 H new TER 106 DAS A 7