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 Set 1.1: A 1 GLN N :NH3+ -172:sc= 0.404 (180deg=-0.0346) USER MOD Set 1.2: A 7 DAS OD2 : rot 176:sc= 0.381 USER MOD Single : A 1 GLN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 DTH OG1 : rot 180:sc= -0.46 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 41.712 21.049 22.026 1.00 0.00 N ATOM 2 CA GLN A 1 42.448 19.830 21.754 1.00 0.00 C ATOM 3 C GLN A 1 41.969 18.579 22.474 1.00 0.00 C ATOM 4 O GLN A 1 42.280 17.467 22.074 1.00 0.00 O ATOM 5 CB GLN A 1 43.949 19.997 22.008 1.00 0.00 C ATOM 6 CG GLN A 1 44.838 18.859 21.524 1.00 0.00 C ATOM 7 CD GLN A 1 46.326 19.184 21.574 1.00 0.00 C ATOM 8 OE1 GLN A 1 46.929 19.227 20.499 1.00 0.00 O ATOM 9 NE2 GLN A 1 46.947 19.510 22.709 1.00 0.00 N ATOM 0 H3 GLN A 1 42.036 21.801 21.385 1.00 0.00 H new ATOM 0 HA GLN A 1 42.246 19.667 20.695 1.00 0.00 H new ATOM 0 HB2 GLN A 1 44.278 20.918 21.528 1.00 0.00 H new ATOM 0 HB3 GLN A 1 44.104 20.123 23.080 1.00 0.00 H new ATOM 0 HG2 GLN A 1 44.647 17.975 22.133 1.00 0.00 H new ATOM 0 HG3 GLN A 1 44.564 18.605 20.500 1.00 0.00 H new ATOM 0 HE21 GLN A 1 46.443 19.473 23.595 1.00 0.00 H new ATOM 0 HE22 GLN A 1 47.926 19.797 22.691 1.00 0.00 H new ATOM 18 N ASP A 2 40.996 18.717 23.375 1.00 0.00 N ATOM 19 CA ASP A 2 40.409 17.599 24.087 1.00 0.00 C ATOM 20 C ASP A 2 38.942 17.407 23.730 1.00 0.00 C ATOM 21 O ASP A 2 38.149 18.314 23.949 1.00 0.00 O ATOM 22 CB ASP A 2 40.514 17.858 25.584 1.00 0.00 C ATOM 23 CG ASP A 2 41.931 18.067 26.101 1.00 0.00 C ATOM 24 OD1 ASP A 2 42.791 17.171 25.999 1.00 0.00 O ATOM 25 OD2 ASP A 2 42.177 19.138 26.709 1.00 0.00 O1- ATOM 0 H ASP A 2 40.594 19.620 23.628 1.00 0.00 H new ATOM 0 HA ASP A 2 40.951 16.697 23.802 1.00 0.00 H new ATOM 0 HB2 ASP A 2 39.920 18.739 25.828 1.00 0.00 H new ATOM 0 HB3 ASP A 2 40.069 17.017 26.116 1.00 0.00 H new ATOM 30 N PRO A 3 38.508 16.196 23.350 1.00 0.00 N ATOM 31 CA PRO A 3 37.119 15.899 23.043 1.00 0.00 C ATOM 32 C PRO A 3 36.071 16.250 24.091 1.00 0.00 C ATOM 33 O PRO A 3 36.235 15.913 25.255 1.00 0.00 O ATOM 34 CB PRO A 3 37.102 14.411 22.717 1.00 0.00 C ATOM 35 CG PRO A 3 38.521 14.158 22.198 1.00 0.00 C ATOM 36 CD PRO A 3 39.352 15.035 23.120 1.00 0.00 C ATOM 0 HA PRO A 3 36.812 16.548 22.223 1.00 0.00 H new ATOM 0 HB2 PRO A 3 36.880 13.807 23.597 1.00 0.00 H new ATOM 0 HB3 PRO A 3 36.349 14.170 21.967 1.00 0.00 H new ATOM 0 HG2 PRO A 3 38.802 13.107 22.271 1.00 0.00 H new ATOM 0 HG3 PRO A 3 38.631 14.445 21.152 1.00 0.00 H new ATOM 0 HD2 PRO A 3 39.590 14.523 24.052 1.00 0.00 H new ATOM 0 HD3 PRO A 3 40.299 15.314 22.659 1.00 0.00 H new HETATM 44 N DPR A 4 34.905 16.831 23.790 1.00 0.00 N HETATM 45 CA DPR A 4 33.780 16.978 24.695 1.00 0.00 C HETATM 46 CB DPR A 4 32.531 17.103 23.826 1.00 0.00 C HETATM 47 CG DPR A 4 33.034 16.722 22.435 1.00 0.00 C HETATM 48 CD DPR A 4 34.502 17.144 22.433 1.00 0.00 C HETATM 49 C DPR A 4 34.047 18.145 25.624 1.00 0.00 C HETATM 50 O DPR A 4 33.137 18.939 25.858 1.00 0.00 O HETATM 0 HG3 DPR A 4 32.928 15.653 22.253 1.00 0.00 H new HETATM 0 HG2 DPR A 4 32.472 17.235 21.655 1.00 0.00 H new HETATM 0 HD3 DPR A 4 34.622 18.203 22.205 1.00 0.00 H new HETATM 0 HD2 DPR A 4 35.085 16.591 21.696 1.00 0.00 H new HETATM 0 HB3 DPR A 4 31.737 16.437 24.164 1.00 0.00 H new HETATM 0 HB2 DPR A 4 32.127 18.115 23.845 1.00 0.00 H new HETATM 0 HA DPR A 4 33.628 16.124 25.355 1.00 0.00 H new ATOM 58 N LYS A 5 35.302 18.352 26.047 1.00 0.00 N ATOM 59 CA LYS A 5 35.760 19.525 26.766 1.00 0.00 C ATOM 60 C LYS A 5 35.983 20.763 25.919 1.00 0.00 C ATOM 61 O LYS A 5 35.486 21.824 26.297 1.00 0.00 O ATOM 62 CB LYS A 5 37.046 19.227 27.545 1.00 0.00 C ATOM 63 CG LYS A 5 37.531 20.289 28.522 1.00 0.00 C ATOM 64 CD LYS A 5 38.585 19.789 29.515 1.00 0.00 C ATOM 65 CE LYS A 5 39.409 20.919 30.125 1.00 0.00 C ATOM 66 NZ LYS A 5 40.242 20.466 31.251 1.00 0.00 N1+ ATOM 0 H LYS A 5 36.047 17.674 25.886 1.00 0.00 H new ATOM 0 HA LYS A 5 34.934 19.755 27.439 1.00 0.00 H new ATOM 0 HB2 LYS A 5 36.898 18.301 28.100 1.00 0.00 H new ATOM 0 HB3 LYS A 5 37.842 19.043 26.824 1.00 0.00 H new ATOM 0 HG2 LYS A 5 37.946 21.124 27.958 1.00 0.00 H new ATOM 0 HG3 LYS A 5 36.676 20.673 29.078 1.00 0.00 H new ATOM 0 HD2 LYS A 5 38.091 19.235 30.313 1.00 0.00 H new ATOM 0 HD3 LYS A 5 39.252 19.092 29.008 1.00 0.00 H new ATOM 0 HE2 LYS A 5 40.048 21.354 29.357 1.00 0.00 H new ATOM 0 HE3 LYS A 5 38.740 21.708 30.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 40.781 21.271 31.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 39.633 20.075 31.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 40.901 19.732 30.922 1.00 0.00 H new HETATM 80 N DTH A 6 36.677 20.674 24.780 1.00 0.00 N HETATM 81 CA DTH A 6 36.830 21.715 23.787 1.00 0.00 C HETATM 82 CB DTH A 6 36.062 21.396 22.502 1.00 0.00 C HETATM 83 CG2 DTH A 6 34.602 21.121 22.861 1.00 0.00 C HETATM 84 OG1 DTH A 6 36.029 22.482 21.606 1.00 0.00 O HETATM 85 C DTH A 6 38.299 21.755 23.406 1.00 0.00 C HETATM 86 O DTH A 6 39.116 21.201 24.130 1.00 0.00 O HETATM 0 HG23 DTH A 6 34.549 20.274 23.545 1.00 0.00 H new HETATM 0 HG22 DTH A 6 34.173 22.001 23.340 1.00 0.00 H new HETATM 0 HG21 DTH A 6 34.041 20.892 21.955 1.00 0.00 H new HETATM 0 HG1 DTH A 6 35.530 22.228 20.802 1.00 0.00 H new HETATM 0 HB DTH A 6 36.567 20.549 22.038 1.00 0.00 H new HETATM 0 HA DTH A 6 36.457 22.650 24.206 1.00 0.00 H new HETATM 94 N DAS A 7 38.622 22.497 22.339 1.00 0.00 N HETATM 95 CA DAS A 7 39.954 22.703 21.818 1.00 0.00 C HETATM 96 C DAS A 7 40.584 21.375 21.403 1.00 0.00 C HETATM 97 O DAS A 7 40.029 20.639 20.594 1.00 0.00 O HETATM 98 CB DAS A 7 39.901 23.661 20.630 1.00 0.00 C HETATM 99 CG DAS A 7 41.250 23.984 20.017 1.00 0.00 C HETATM 100 OD1 DAS A 7 41.228 24.526 18.890 1.00 0.00 O1- HETATM 101 OD2 DAS A 7 42.323 23.648 20.586 1.00 0.00 O HETATM 0 HD2 DAS A 7 43.083 23.877 20.012 1.00 0.00 H new HETATM 0 HB3 DAS A 7 39.261 23.229 19.860 1.00 0.00 H new HETATM 0 HB2 DAS A 7 39.431 24.591 20.951 1.00 0.00 H new HETATM 0 HA DAS A 7 40.573 23.140 22.602 1.00 0.00 H new TER 106 DAS A 7