USER MOD reduce.3.24.130724 H: found=0, std=0, add=49, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 DTH OG1 : rot 180:sc=-0.00288 USER MOD Single : A 7 DAS OD2 : rot 178:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 41.713 21.199 22.190 1.00 0.00 N ATOM 2 CA GLN A 1 42.249 19.937 21.712 1.00 0.00 C ATOM 3 C GLN A 1 41.502 18.695 22.176 1.00 0.00 C ATOM 4 O GLN A 1 41.288 17.787 21.365 1.00 0.00 O ATOM 5 CB GLN A 1 43.727 19.860 22.087 1.00 0.00 C ATOM 6 CG GLN A 1 44.443 18.576 21.653 1.00 0.00 C ATOM 7 CD GLN A 1 45.964 18.667 21.574 1.00 0.00 C ATOM 8 OE1 GLN A 1 46.483 18.586 20.455 1.00 0.00 O ATOM 9 NE2 GLN A 1 46.703 18.795 22.677 1.00 0.00 N ATOM 0 H3 GLN A 1 42.289 21.983 21.821 1.00 0.00 H new ATOM 0 HA GLN A 1 42.116 19.934 20.630 1.00 0.00 H new ATOM 0 HB2 GLN A 1 44.243 20.712 21.645 1.00 0.00 H new ATOM 0 HB3 GLN A 1 43.817 19.960 23.169 1.00 0.00 H new ATOM 0 HG2 GLN A 1 44.180 17.781 22.350 1.00 0.00 H new ATOM 0 HG3 GLN A 1 44.063 18.281 20.675 1.00 0.00 H new ATOM 0 HE21 GLN A 1 46.251 18.860 23.589 1.00 0.00 H new ATOM 0 HE22 GLN A 1 47.720 18.828 22.608 1.00 0.00 H new ATOM 18 N ASP A 2 40.999 18.609 23.406 1.00 0.00 N ATOM 19 CA ASP A 2 40.314 17.441 23.935 1.00 0.00 C ATOM 20 C ASP A 2 38.864 17.229 23.551 1.00 0.00 C ATOM 21 O ASP A 2 38.059 18.160 23.530 1.00 0.00 O ATOM 22 CB ASP A 2 40.472 17.365 25.458 1.00 0.00 C ATOM 23 CG ASP A 2 41.868 17.750 25.942 1.00 0.00 C ATOM 24 OD1 ASP A 2 42.838 17.001 25.672 1.00 0.00 O ATOM 25 OD2 ASP A 2 41.964 18.777 26.636 1.00 0.00 O1- ATOM 0 H ASP A 2 41.061 19.374 24.078 1.00 0.00 H new ATOM 0 HA ASP A 2 40.826 16.620 23.432 1.00 0.00 H new ATOM 0 HB2 ASP A 2 39.739 18.023 25.925 1.00 0.00 H new ATOM 0 HB3 ASP A 2 40.247 16.351 25.789 1.00 0.00 H new ATOM 30 N PRO A 3 38.435 15.973 23.379 1.00 0.00 N ATOM 31 CA PRO A 3 37.024 15.751 23.134 1.00 0.00 C ATOM 32 C PRO A 3 36.041 16.015 24.264 1.00 0.00 C ATOM 33 O PRO A 3 36.368 15.775 25.430 1.00 0.00 O ATOM 34 CB PRO A 3 37.010 14.259 22.824 1.00 0.00 C ATOM 35 CG PRO A 3 38.155 13.685 23.663 1.00 0.00 C ATOM 36 CD PRO A 3 39.204 14.793 23.702 1.00 0.00 C ATOM 0 HA PRO A 3 36.682 16.452 22.372 1.00 0.00 H new ATOM 0 HB2 PRO A 3 36.055 13.806 23.092 1.00 0.00 H new ATOM 0 HB3 PRO A 3 37.164 14.073 21.761 1.00 0.00 H new ATOM 0 HG2 PRO A 3 37.818 13.424 24.666 1.00 0.00 H new ATOM 0 HG3 PRO A 3 38.556 12.776 23.215 1.00 0.00 H new ATOM 0 HD2 PRO A 3 39.673 14.872 24.683 1.00 0.00 H new ATOM 0 HD3 PRO A 3 40.002 14.620 22.980 1.00 0.00 H new HETATM 44 N DPR A 4 34.817 16.514 24.034 1.00 0.00 N HETATM 45 CA DPR A 4 33.759 16.760 24.996 1.00 0.00 C HETATM 46 CB DPR A 4 32.429 16.728 24.248 1.00 0.00 C HETATM 47 CG DPR A 4 32.885 17.366 22.937 1.00 0.00 C HETATM 48 CD DPR A 4 34.195 16.601 22.736 1.00 0.00 C HETATM 49 C DPR A 4 34.052 18.095 25.664 1.00 0.00 C HETATM 50 O DPR A 4 33.163 18.940 25.681 1.00 0.00 O HETATM 0 HG3 DPR A 4 32.177 17.208 22.124 1.00 0.00 H new HETATM 0 HG2 DPR A 4 33.036 18.442 23.023 1.00 0.00 H new HETATM 0 HD3 DPR A 4 34.843 17.119 22.029 1.00 0.00 H new HETATM 0 HD2 DPR A 4 34.007 15.608 22.328 1.00 0.00 H new HETATM 0 HB3 DPR A 4 32.044 15.717 24.114 1.00 0.00 H new HETATM 0 HB2 DPR A 4 31.649 17.302 24.748 1.00 0.00 H new HETATM 0 HA DPR A 4 33.704 16.005 25.780 1.00 0.00 H new ATOM 58 N LYS A 5 35.281 18.429 26.078 1.00 0.00 N ATOM 59 CA LYS A 5 35.690 19.736 26.585 1.00 0.00 C ATOM 60 C LYS A 5 35.998 20.756 25.497 1.00 0.00 C ATOM 61 O LYS A 5 35.451 21.860 25.589 1.00 0.00 O ATOM 62 CB LYS A 5 36.961 19.487 27.383 1.00 0.00 C ATOM 63 CG LYS A 5 37.468 20.761 28.030 1.00 0.00 C ATOM 64 CD LYS A 5 38.609 20.445 29.006 1.00 0.00 C ATOM 65 CE LYS A 5 39.218 21.778 29.416 1.00 0.00 C ATOM 66 NZ LYS A 5 40.404 21.661 30.271 1.00 0.00 N1+ ATOM 0 H LYS A 5 36.051 17.760 26.066 1.00 0.00 H new ATOM 0 HA LYS A 5 34.870 20.157 27.166 1.00 0.00 H new ATOM 0 HB2 LYS A 5 36.769 18.739 28.152 1.00 0.00 H new ATOM 0 HB3 LYS A 5 37.730 19.080 26.727 1.00 0.00 H new ATOM 0 HG2 LYS A 5 37.817 21.452 27.263 1.00 0.00 H new ATOM 0 HG3 LYS A 5 36.654 21.257 28.559 1.00 0.00 H new ATOM 0 HD2 LYS A 5 38.235 19.907 29.877 1.00 0.00 H new ATOM 0 HD3 LYS A 5 39.356 19.807 28.534 1.00 0.00 H new ATOM 0 HE2 LYS A 5 39.485 22.334 28.517 1.00 0.00 H new ATOM 0 HE3 LYS A 5 38.463 22.364 29.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 40.758 22.610 30.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 40.153 21.159 31.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 41.144 21.130 29.768 1.00 0.00 H new HETATM 80 N DTH A 6 36.779 20.488 24.455 1.00 0.00 N HETATM 81 CA DTH A 6 37.037 21.441 23.400 1.00 0.00 C HETATM 82 CB DTH A 6 36.765 20.759 22.057 1.00 0.00 C HETATM 83 CG2 DTH A 6 35.595 19.778 21.979 1.00 0.00 C HETATM 84 OG1 DTH A 6 36.554 21.724 21.050 1.00 0.00 O HETATM 85 C DTH A 6 38.467 21.967 23.426 1.00 0.00 C HETATM 86 O DTH A 6 39.216 21.638 24.342 1.00 0.00 O HETATM 0 HG23 DTH A 6 35.756 18.963 22.685 1.00 0.00 H new HETATM 0 HG22 DTH A 6 34.669 20.296 22.228 1.00 0.00 H new HETATM 0 HG21 DTH A 6 35.525 19.375 20.969 1.00 0.00 H new HETATM 0 HG1 DTH A 6 36.383 21.274 20.196 1.00 0.00 H new HETATM 0 HB DTH A 6 37.667 20.162 21.919 1.00 0.00 H new HETATM 0 HA DTH A 6 36.380 22.298 23.547 1.00 0.00 H new HETATM 94 N DAS A 7 38.859 22.833 22.491 1.00 0.00 N HETATM 95 CA DAS A 7 40.228 23.185 22.188 1.00 0.00 C HETATM 96 C DAS A 7 40.842 21.955 21.519 1.00 0.00 C HETATM 97 O DAS A 7 40.442 21.642 20.405 1.00 0.00 O HETATM 98 CB DAS A 7 40.244 24.460 21.350 1.00 0.00 C HETATM 99 CG DAS A 7 41.614 25.029 21.009 1.00 0.00 C HETATM 100 OD1 DAS A 7 41.487 25.986 20.213 1.00 0.00 O1- HETATM 101 OD2 DAS A 7 42.737 24.638 21.400 1.00 0.00 O HETATM 0 HD2 DAS A 7 43.436 25.188 20.988 1.00 0.00 H new HETATM 0 HB3 DAS A 7 39.714 24.263 20.418 1.00 0.00 H new HETATM 0 HB2 DAS A 7 39.679 25.225 21.882 1.00 0.00 H new HETATM 0 HA DAS A 7 40.831 23.424 23.064 1.00 0.00 H new TER 106 DAS A 7