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 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=-0.25) USER MOD Single : A 1 GLN N :NH3+ -157:sc= -0.0793 (180deg=-0.684) 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 172:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 41.546 21.126 22.309 1.00 0.00 N ATOM 2 CA GLN A 1 42.236 19.922 21.875 1.00 0.00 C ATOM 3 C GLN A 1 41.771 18.621 22.521 1.00 0.00 C ATOM 4 O GLN A 1 42.369 17.573 22.247 1.00 0.00 O ATOM 5 CB GLN A 1 43.755 20.095 21.902 1.00 0.00 C ATOM 6 CG GLN A 1 44.313 21.202 21.011 1.00 0.00 C ATOM 7 CD GLN A 1 45.760 21.614 21.214 1.00 0.00 C ATOM 8 OE1 GLN A 1 46.538 20.937 21.882 1.00 0.00 O ATOM 9 NE2 GLN A 1 46.161 22.763 20.652 1.00 0.00 N ATOM 0 H3 GLN A 1 41.636 21.860 21.578 1.00 0.00 H new ATOM 0 HA GLN A 1 41.935 19.798 20.835 1.00 0.00 H new ATOM 0 HB2 GLN A 1 44.061 20.292 22.929 1.00 0.00 H new ATOM 0 HB3 GLN A 1 44.215 19.151 21.608 1.00 0.00 H new ATOM 0 HG2 GLN A 1 44.197 20.887 19.974 1.00 0.00 H new ATOM 0 HG3 GLN A 1 43.691 22.087 21.147 1.00 0.00 H new ATOM 0 HE21 GLN A 1 45.506 23.316 20.100 1.00 0.00 H new ATOM 0 HE22 GLN A 1 47.121 23.084 20.777 1.00 0.00 H new ATOM 18 N ASP A 2 40.724 18.579 23.335 1.00 0.00 N ATOM 19 CA ASP A 2 40.287 17.427 24.098 1.00 0.00 C ATOM 20 C ASP A 2 38.788 17.184 23.954 1.00 0.00 C ATOM 21 O ASP A 2 38.011 18.092 24.229 1.00 0.00 O ATOM 22 CB ASP A 2 40.682 17.480 25.565 1.00 0.00 C ATOM 23 CG ASP A 2 42.084 18.056 25.718 1.00 0.00 C ATOM 24 OD1 ASP A 2 42.206 19.135 26.336 1.00 0.00 O ATOM 25 OD2 ASP A 2 43.129 17.470 25.348 1.00 0.00 O1- ATOM 0 H ASP A 2 40.128 19.393 23.486 1.00 0.00 H new ATOM 0 HA ASP A 2 40.819 16.581 23.664 1.00 0.00 H new ATOM 0 HB2 ASP A 2 39.969 18.091 26.118 1.00 0.00 H new ATOM 0 HB3 ASP A 2 40.645 16.479 25.994 1.00 0.00 H new ATOM 30 N PRO A 3 38.320 16.034 23.467 1.00 0.00 N ATOM 31 CA PRO A 3 36.982 15.840 22.947 1.00 0.00 C ATOM 32 C PRO A 3 36.081 16.022 24.158 1.00 0.00 C ATOM 33 O PRO A 3 36.539 15.750 25.268 1.00 0.00 O ATOM 34 CB PRO A 3 36.888 14.435 22.345 1.00 0.00 C ATOM 35 CG PRO A 3 38.340 14.172 21.954 1.00 0.00 C ATOM 36 CD PRO A 3 39.114 14.877 23.071 1.00 0.00 C ATOM 0 HA PRO A 3 36.701 16.532 22.153 1.00 0.00 H new ATOM 0 HB2 PRO A 3 36.519 13.705 23.065 1.00 0.00 H new ATOM 0 HB3 PRO A 3 36.219 14.401 21.485 1.00 0.00 H new ATOM 0 HG2 PRO A 3 38.564 13.106 21.915 1.00 0.00 H new ATOM 0 HG3 PRO A 3 38.577 14.583 20.973 1.00 0.00 H new ATOM 0 HD2 PRO A 3 39.269 14.207 23.916 1.00 0.00 H new ATOM 0 HD3 PRO A 3 40.100 15.185 22.723 1.00 0.00 H new HETATM 44 N DPR A 4 34.858 16.519 23.983 1.00 0.00 N HETATM 45 CA DPR A 4 33.876 16.909 24.978 1.00 0.00 C HETATM 46 CB DPR A 4 32.534 16.836 24.248 1.00 0.00 C HETATM 47 CG DPR A 4 32.976 17.407 22.899 1.00 0.00 C HETATM 48 CD DPR A 4 34.320 16.729 22.654 1.00 0.00 C HETATM 49 C DPR A 4 34.138 18.236 25.672 1.00 0.00 C HETATM 50 O DPR A 4 33.286 19.118 25.796 1.00 0.00 O HETATM 0 HG3 DPR A 4 32.260 17.176 22.111 1.00 0.00 H new HETATM 0 HG2 DPR A 4 33.073 18.492 22.934 1.00 0.00 H new HETATM 0 HD3 DPR A 4 34.978 17.355 22.052 1.00 0.00 H new HETATM 0 HD2 DPR A 4 34.199 15.787 22.119 1.00 0.00 H new HETATM 0 HB3 DPR A 4 32.149 15.819 24.171 1.00 0.00 H new HETATM 0 HB2 DPR A 4 31.759 17.434 24.727 1.00 0.00 H new HETATM 0 HA DPR A 4 33.911 16.235 25.834 1.00 0.00 H new ATOM 58 N LYS A 5 35.410 18.476 26.002 1.00 0.00 N ATOM 59 CA LYS A 5 35.957 19.675 26.622 1.00 0.00 C ATOM 60 C LYS A 5 36.158 20.804 25.635 1.00 0.00 C ATOM 61 O LYS A 5 35.959 21.971 25.969 1.00 0.00 O ATOM 62 CB LYS A 5 37.235 19.198 27.302 1.00 0.00 C ATOM 63 CG LYS A 5 37.756 20.280 28.244 1.00 0.00 C ATOM 64 CD LYS A 5 39.017 19.972 29.055 1.00 0.00 C ATOM 65 CE LYS A 5 39.403 21.152 29.939 1.00 0.00 C ATOM 66 NZ LYS A 5 40.647 20.832 30.647 1.00 0.00 N1+ ATOM 0 H LYS A 5 36.136 17.781 25.827 1.00 0.00 H new ATOM 0 HA LYS A 5 35.275 20.122 27.346 1.00 0.00 H new ATOM 0 HB2 LYS A 5 37.041 18.281 27.859 1.00 0.00 H new ATOM 0 HB3 LYS A 5 37.990 18.962 26.552 1.00 0.00 H new ATOM 0 HG2 LYS A 5 37.948 21.175 27.652 1.00 0.00 H new ATOM 0 HG3 LYS A 5 36.959 20.526 28.945 1.00 0.00 H new ATOM 0 HD2 LYS A 5 38.849 19.090 29.673 1.00 0.00 H new ATOM 0 HD3 LYS A 5 39.839 19.736 28.379 1.00 0.00 H new ATOM 0 HE2 LYS A 5 39.535 22.049 29.333 1.00 0.00 H new ATOM 0 HE3 LYS A 5 38.607 21.363 30.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 40.917 21.633 31.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 40.504 19.986 31.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 41.403 20.650 29.956 1.00 0.00 H new HETATM 80 N DTH A 6 36.519 20.507 24.383 1.00 0.00 N HETATM 81 CA DTH A 6 36.855 21.404 23.296 1.00 0.00 C HETATM 82 CB DTH A 6 36.435 20.809 21.950 1.00 0.00 C HETATM 83 CG2 DTH A 6 37.061 19.485 21.525 1.00 0.00 C HETATM 84 OG1 DTH A 6 35.037 20.617 21.898 1.00 0.00 O HETATM 85 C DTH A 6 38.319 21.793 23.206 1.00 0.00 C HETATM 86 O DTH A 6 39.146 21.222 23.910 1.00 0.00 O HETATM 0 HG23 DTH A 6 38.143 19.599 21.458 1.00 0.00 H new HETATM 0 HG22 DTH A 6 36.822 18.717 22.260 1.00 0.00 H new HETATM 0 HG21 DTH A 6 36.666 19.192 20.552 1.00 0.00 H new HETATM 0 HG1 DTH A 6 34.791 20.238 21.029 1.00 0.00 H new HETATM 0 HB DTH A 6 36.809 21.564 21.258 1.00 0.00 H new HETATM 0 HA DTH A 6 36.300 22.314 23.524 1.00 0.00 H new HETATM 0 H DTH A 6 36.063 19.616 24.186 1.00 0.00 H new HETATM 94 N DAS A 7 38.706 22.806 22.416 1.00 0.00 N HETATM 95 CA DAS A 7 40.107 23.073 22.135 1.00 0.00 C HETATM 96 C DAS A 7 40.915 21.953 21.491 1.00 0.00 C HETATM 97 O DAS A 7 40.776 21.734 20.292 1.00 0.00 O HETATM 98 CB DAS A 7 40.113 24.300 21.223 1.00 0.00 C HETATM 99 CG DAS A 7 41.519 24.640 20.756 1.00 0.00 C HETATM 100 OD1 DAS A 7 41.690 24.879 19.536 1.00 0.00 O1- HETATM 101 OD2 DAS A 7 42.441 24.801 21.589 1.00 0.00 O HETATM 0 HD2 DAS A 7 43.296 24.885 21.118 1.00 0.00 H new HETATM 0 HB3 DAS A 7 39.476 24.115 20.358 1.00 0.00 H new HETATM 0 HB2 DAS A 7 39.689 25.152 21.755 1.00 0.00 H new HETATM 0 HA DAS A 7 40.606 23.208 23.095 1.00 0.00 H new TER 106 DAS A 7