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= -0.231 X(o=-0.23,f=-0.45) USER MOD Single : A 1 GLN N :NH3+ -175:sc= -0.0442 (180deg=-0.0597) 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 167:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 41.751 21.090 22.129 1.00 0.00 N ATOM 2 CA GLN A 1 42.535 19.903 21.837 1.00 0.00 C ATOM 3 C GLN A 1 41.905 18.684 22.507 1.00 0.00 C ATOM 4 O GLN A 1 42.397 17.587 22.304 1.00 0.00 O ATOM 5 CB GLN A 1 44.017 20.091 22.090 1.00 0.00 C ATOM 6 CG GLN A 1 44.727 21.205 21.323 1.00 0.00 C ATOM 7 CD GLN A 1 44.433 21.184 19.824 1.00 0.00 C ATOM 8 OE1 GLN A 1 43.387 21.652 19.388 1.00 0.00 O ATOM 9 NE2 GLN A 1 45.276 20.515 19.030 1.00 0.00 N ATOM 0 H3 GLN A 1 42.137 21.899 21.602 1.00 0.00 H new ATOM 0 HA GLN A 1 42.501 19.713 20.764 1.00 0.00 H new ATOM 0 HB2 GLN A 1 44.156 20.275 23.155 1.00 0.00 H new ATOM 0 HB3 GLN A 1 44.519 19.151 21.860 1.00 0.00 H new ATOM 0 HG2 GLN A 1 44.425 22.169 21.733 1.00 0.00 H new ATOM 0 HG3 GLN A 1 45.802 21.116 21.477 1.00 0.00 H new ATOM 0 HE21 GLN A 1 46.141 20.133 19.412 1.00 0.00 H new ATOM 0 HE22 GLN A 1 45.054 20.387 18.043 1.00 0.00 H new ATOM 18 N ASP A 2 40.787 18.805 23.242 1.00 0.00 N ATOM 19 CA ASP A 2 40.228 17.658 23.934 1.00 0.00 C ATOM 20 C ASP A 2 38.767 17.345 23.651 1.00 0.00 C ATOM 21 O ASP A 2 37.948 18.250 23.535 1.00 0.00 O ATOM 22 CB ASP A 2 40.450 17.769 25.434 1.00 0.00 C ATOM 23 CG ASP A 2 41.817 18.318 25.812 1.00 0.00 C ATOM 24 OD1 ASP A 2 41.863 19.423 26.383 1.00 0.00 O ATOM 25 OD2 ASP A 2 42.815 17.584 25.636 1.00 0.00 O1- ATOM 0 H ASP A 2 40.268 19.675 23.364 1.00 0.00 H new ATOM 0 HA ASP A 2 40.779 16.814 23.519 1.00 0.00 H new ATOM 0 HB2 ASP A 2 39.680 18.412 25.859 1.00 0.00 H new ATOM 0 HB3 ASP A 2 40.327 16.784 25.884 1.00 0.00 H new ATOM 30 N PRO A 3 38.379 16.067 23.531 1.00 0.00 N ATOM 31 CA PRO A 3 37.040 15.697 23.139 1.00 0.00 C ATOM 32 C PRO A 3 36.010 16.077 24.190 1.00 0.00 C ATOM 33 O PRO A 3 36.212 15.789 25.359 1.00 0.00 O ATOM 34 CB PRO A 3 37.051 14.186 22.931 1.00 0.00 C ATOM 35 CG PRO A 3 38.086 13.697 23.945 1.00 0.00 C ATOM 36 CD PRO A 3 39.089 14.832 23.796 1.00 0.00 C ATOM 0 HA PRO A 3 36.757 16.229 22.231 1.00 0.00 H new ATOM 0 HB2 PRO A 3 36.070 13.748 23.115 1.00 0.00 H new ATOM 0 HB3 PRO A 3 37.332 13.923 21.911 1.00 0.00 H new ATOM 0 HG2 PRO A 3 37.685 13.615 24.955 1.00 0.00 H new ATOM 0 HG3 PRO A 3 38.505 12.724 23.688 1.00 0.00 H new ATOM 0 HD2 PRO A 3 39.684 14.929 24.704 1.00 0.00 H new ATOM 0 HD3 PRO A 3 39.782 14.616 22.983 1.00 0.00 H new HETATM 44 N DPR A 4 34.930 16.784 23.830 1.00 0.00 N HETATM 45 CA DPR A 4 33.847 17.083 24.733 1.00 0.00 C HETATM 46 CB DPR A 4 32.601 17.176 23.864 1.00 0.00 C HETATM 47 CG DPR A 4 33.164 17.825 22.609 1.00 0.00 C HETATM 48 CD DPR A 4 34.452 17.003 22.480 1.00 0.00 C HETATM 49 C DPR A 4 34.155 18.364 25.484 1.00 0.00 C HETATM 50 O DPR A 4 33.355 19.296 25.598 1.00 0.00 O HETATM 0 HG3 DPR A 4 32.506 17.717 21.747 1.00 0.00 H new HETATM 0 HG2 DPR A 4 33.354 18.891 22.734 1.00 0.00 H new HETATM 0 HD3 DPR A 4 35.195 17.535 21.886 1.00 0.00 H new HETATM 0 HD2 DPR A 4 34.260 16.055 21.977 1.00 0.00 H new HETATM 0 HB3 DPR A 4 32.166 16.197 23.662 1.00 0.00 H new HETATM 0 HB2 DPR A 4 31.821 17.781 24.326 1.00 0.00 H new HETATM 0 HA DPR A 4 33.699 16.322 25.499 1.00 0.00 H new ATOM 58 N LYS A 5 35.395 18.404 25.964 1.00 0.00 N ATOM 59 CA LYS A 5 35.974 19.516 26.708 1.00 0.00 C ATOM 60 C LYS A 5 36.169 20.715 25.786 1.00 0.00 C ATOM 61 O LYS A 5 36.113 21.821 26.319 1.00 0.00 O ATOM 62 CB LYS A 5 37.217 19.129 27.500 1.00 0.00 C ATOM 63 CG LYS A 5 37.510 20.102 28.645 1.00 0.00 C ATOM 64 CD LYS A 5 38.774 20.887 28.340 1.00 0.00 C ATOM 65 CE LYS A 5 39.141 21.719 29.570 1.00 0.00 C ATOM 66 NZ LYS A 5 40.284 22.604 29.341 1.00 0.00 N1+ ATOM 0 H LYS A 5 36.049 17.631 25.840 1.00 0.00 H new ATOM 0 HA LYS A 5 35.265 19.815 27.480 1.00 0.00 H new ATOM 0 HB2 LYS A 5 37.088 18.125 27.905 1.00 0.00 H new ATOM 0 HB3 LYS A 5 38.075 19.094 26.829 1.00 0.00 H new ATOM 0 HG2 LYS A 5 36.670 20.784 28.779 1.00 0.00 H new ATOM 0 HG3 LYS A 5 37.628 19.554 29.580 1.00 0.00 H new ATOM 0 HD2 LYS A 5 39.588 20.209 28.086 1.00 0.00 H new ATOM 0 HD3 LYS A 5 38.618 21.535 27.478 1.00 0.00 H new ATOM 0 HE2 LYS A 5 38.280 22.317 29.868 1.00 0.00 H new ATOM 0 HE3 LYS A 5 39.367 21.050 30.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 40.486 23.142 30.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 41.117 22.036 29.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 40.063 23.264 28.568 1.00 0.00 H new HETATM 80 N DTH A 6 36.451 20.560 24.493 1.00 0.00 N HETATM 81 CA DTH A 6 36.740 21.665 23.612 1.00 0.00 C HETATM 82 CB DTH A 6 35.962 21.555 22.291 1.00 0.00 C HETATM 83 CG2 DTH A 6 36.414 20.430 21.365 1.00 0.00 C HETATM 84 OG1 DTH A 6 34.631 21.213 22.569 1.00 0.00 O HETATM 85 C DTH A 6 38.239 21.895 23.451 1.00 0.00 C HETATM 86 O DTH A 6 39.099 21.470 24.212 1.00 0.00 O HETATM 0 HG23 DTH A 6 37.461 20.577 21.098 1.00 0.00 H new HETATM 0 HG22 DTH A 6 36.300 19.473 21.873 1.00 0.00 H new HETATM 0 HG21 DTH A 6 35.805 20.436 20.461 1.00 0.00 H new HETATM 0 HG1 DTH A 6 34.129 21.143 21.730 1.00 0.00 H new HETATM 0 HB DTH A 6 36.118 22.522 21.812 1.00 0.00 H new HETATM 0 HA DTH A 6 36.373 22.577 24.082 1.00 0.00 H new HETATM 0 H DTH A 6 35.798 19.833 24.202 1.00 0.00 H new HETATM 94 N DAS A 7 38.546 22.547 22.324 1.00 0.00 N HETATM 95 CA DAS A 7 39.936 22.729 21.988 1.00 0.00 C HETATM 96 C DAS A 7 40.629 21.457 21.503 1.00 0.00 C HETATM 97 O DAS A 7 40.065 20.707 20.715 1.00 0.00 O HETATM 98 CB DAS A 7 40.123 23.878 20.995 1.00 0.00 C HETATM 99 CG DAS A 7 39.091 24.973 21.238 1.00 0.00 C HETATM 100 OD1 DAS A 7 38.108 25.115 20.489 1.00 0.00 O1- HETATM 101 OD2 DAS A 7 39.313 25.665 22.261 1.00 0.00 O HETATM 0 HD2 DAS A 7 38.748 26.465 22.244 1.00 0.00 H new HETATM 0 HB3 DAS A 7 41.127 24.290 21.093 1.00 0.00 H new HETATM 0 HB2 DAS A 7 40.030 23.503 19.976 1.00 0.00 H new HETATM 0 HA DAS A 7 40.431 22.994 22.922 1.00 0.00 H new TER 106 DAS A 7