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 Single : A 1 GLN : amide:sc= -0.0064 K(o=-0.0064,f=-1.3) USER MOD Single : A 1 GLN N :NH3+ -165:sc= -0.11 (180deg=-0.44) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 DTH OG1 : rot 180:sc= -0.577 USER MOD Single : A 7 DAS OD2 : rot 176:sc= -0.0615 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 41.610 20.940 22.010 1.00 0.00 N ATOM 2 CA GLN A 1 41.900 19.710 21.310 1.00 0.00 C ATOM 3 C GLN A 1 41.520 18.520 22.180 1.00 0.00 C ATOM 4 O GLN A 1 41.990 17.400 21.990 1.00 0.00 O ATOM 5 CB GLN A 1 43.370 19.700 20.900 1.00 0.00 C ATOM 6 CG GLN A 1 43.930 20.890 20.120 1.00 0.00 C ATOM 7 CD GLN A 1 43.400 20.950 18.700 1.00 0.00 C ATOM 8 OE1 GLN A 1 42.530 20.220 18.240 1.00 0.00 O ATOM 9 NE2 GLN A 1 43.860 21.920 17.900 1.00 0.00 N ATOM 0 H3 GLN A 1 41.627 21.734 21.338 1.00 0.00 H new ATOM 0 HA GLN A 1 41.306 19.637 20.399 1.00 0.00 H new ATOM 0 HB2 GLN A 1 43.964 19.592 21.808 1.00 0.00 H new ATOM 0 HB3 GLN A 1 43.538 18.805 20.301 1.00 0.00 H new ATOM 0 HG2 GLN A 1 43.676 21.814 20.639 1.00 0.00 H new ATOM 0 HG3 GLN A 1 45.018 20.827 20.097 1.00 0.00 H new ATOM 0 HE21 GLN A 1 44.585 22.556 18.234 1.00 0.00 H new ATOM 0 HE22 GLN A 1 43.486 22.023 16.957 1.00 0.00 H new ATOM 18 N ASP A 2 40.660 18.730 23.180 1.00 0.00 N ATOM 19 CA ASP A 2 40.280 17.720 24.150 1.00 0.00 C ATOM 20 C ASP A 2 38.840 17.310 23.880 1.00 0.00 C ATOM 21 O ASP A 2 37.950 18.140 24.080 1.00 0.00 O ATOM 22 CB ASP A 2 40.550 18.130 25.590 1.00 0.00 C ATOM 23 CG ASP A 2 41.960 18.530 25.980 1.00 0.00 C ATOM 24 OD1 ASP A 2 42.920 18.110 25.310 1.00 0.00 O ATOM 25 OD2 ASP A 2 42.030 19.220 27.030 1.00 0.00 O1- ATOM 0 H ASP A 2 40.203 19.629 23.334 1.00 0.00 H new ATOM 0 HA ASP A 2 40.918 16.845 24.024 1.00 0.00 H new ATOM 0 HB2 ASP A 2 39.892 18.967 25.825 1.00 0.00 H new ATOM 0 HB3 ASP A 2 40.252 17.301 26.231 1.00 0.00 H new ATOM 30 N PRO A 3 38.590 16.060 23.510 1.00 0.00 N ATOM 31 CA PRO A 3 37.260 15.590 23.170 1.00 0.00 C ATOM 32 C PRO A 3 36.210 15.900 24.230 1.00 0.00 C ATOM 33 O PRO A 3 36.510 15.780 25.410 1.00 0.00 O ATOM 34 CB PRO A 3 37.400 14.110 22.840 1.00 0.00 C ATOM 35 CG PRO A 3 38.870 13.960 22.460 1.00 0.00 C ATOM 36 CD PRO A 3 39.610 15.070 23.200 1.00 0.00 C ATOM 0 HA PRO A 3 36.873 16.129 22.305 1.00 0.00 H new ATOM 0 HB2 PRO A 3 37.141 13.483 23.694 1.00 0.00 H new ATOM 0 HB3 PRO A 3 36.743 13.819 22.020 1.00 0.00 H new ATOM 0 HG2 PRO A 3 39.249 12.979 22.747 1.00 0.00 H new ATOM 0 HG3 PRO A 3 39.006 14.051 21.382 1.00 0.00 H new ATOM 0 HD2 PRO A 3 40.083 14.693 24.107 1.00 0.00 H new ATOM 0 HD3 PRO A 3 40.400 15.497 22.583 1.00 0.00 H new HETATM 44 N DPR A 4 34.990 16.370 23.940 1.00 0.00 N HETATM 45 CA DPR A 4 33.900 16.750 24.810 1.00 0.00 C HETATM 46 CB DPR A 4 32.640 16.510 23.990 1.00 0.00 C HETATM 47 CG DPR A 4 33.100 17.050 22.630 1.00 0.00 C HETATM 48 CD DPR A 4 34.570 16.640 22.580 1.00 0.00 C HETATM 49 C DPR A 4 34.050 18.120 25.450 1.00 0.00 C HETATM 50 O DPR A 4 33.060 18.840 25.550 1.00 0.00 O HETATM 0 HG3 DPR A 4 32.531 16.614 21.809 1.00 0.00 H new HETATM 0 HG2 DPR A 4 32.980 18.131 22.563 1.00 0.00 H new HETATM 0 HD3 DPR A 4 35.175 17.433 22.142 1.00 0.00 H new HETATM 0 HD2 DPR A 4 34.701 15.757 21.955 1.00 0.00 H new HETATM 0 HB3 DPR A 4 32.364 15.456 23.948 1.00 0.00 H new HETATM 0 HB2 DPR A 4 31.778 17.050 24.383 1.00 0.00 H new HETATM 0 HA DPR A 4 33.868 16.144 25.716 1.00 0.00 H new ATOM 58 N LYS A 5 35.260 18.540 25.810 1.00 0.00 N ATOM 59 CA LYS A 5 35.520 19.790 26.510 1.00 0.00 C ATOM 60 C LYS A 5 35.660 20.920 25.500 1.00 0.00 C ATOM 61 O LYS A 5 34.870 21.860 25.560 1.00 0.00 O ATOM 62 CB LYS A 5 36.660 19.730 27.520 1.00 0.00 C ATOM 63 CG LYS A 5 36.440 18.790 28.700 1.00 0.00 C ATOM 64 CD LYS A 5 37.550 18.890 29.740 1.00 0.00 C ATOM 65 CE LYS A 5 38.950 18.690 29.180 1.00 0.00 C ATOM 66 NZ LYS A 5 39.900 18.560 30.300 1.00 0.00 N1+ ATOM 0 H LYS A 5 36.107 18.005 25.617 1.00 0.00 H new ATOM 0 HA LYS A 5 34.654 19.993 27.140 1.00 0.00 H new ATOM 0 HB2 LYS A 5 37.568 19.426 27.000 1.00 0.00 H new ATOM 0 HB3 LYS A 5 36.835 20.735 27.905 1.00 0.00 H new ATOM 0 HG2 LYS A 5 35.484 19.020 29.170 1.00 0.00 H new ATOM 0 HG3 LYS A 5 36.378 17.764 28.337 1.00 0.00 H new ATOM 0 HD2 LYS A 5 37.498 19.869 30.217 1.00 0.00 H new ATOM 0 HD3 LYS A 5 37.372 18.147 30.517 1.00 0.00 H new ATOM 0 HE2 LYS A 5 38.981 17.798 28.554 1.00 0.00 H new ATOM 0 HE3 LYS A 5 39.227 19.533 28.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 40.861 18.423 29.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 39.874 19.423 30.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 39.636 17.742 30.886 1.00 0.00 H new HETATM 80 N DTH A 6 36.670 20.720 24.650 1.00 0.00 N HETATM 81 CA DTH A 6 37.050 21.650 23.600 1.00 0.00 C HETATM 82 CB DTH A 6 36.690 21.120 22.210 1.00 0.00 C HETATM 83 CG2 DTH A 6 35.200 20.880 21.980 1.00 0.00 C HETATM 84 OG1 DTH A 6 37.030 21.980 21.150 1.00 0.00 O HETATM 85 C DTH A 6 38.560 21.850 23.620 1.00 0.00 C HETATM 86 O DTH A 6 39.350 21.260 24.370 1.00 0.00 O HETATM 0 HG23 DTH A 6 34.834 20.147 22.699 1.00 0.00 H new HETATM 0 HG22 DTH A 6 34.657 21.816 22.108 1.00 0.00 H new HETATM 0 HG21 DTH A 6 35.044 20.506 20.968 1.00 0.00 H new HETATM 0 HG1 DTH A 6 36.770 21.569 20.299 1.00 0.00 H new HETATM 0 HB DTH A 6 37.267 20.195 22.205 1.00 0.00 H new HETATM 0 HA DTH A 6 36.512 22.579 23.788 1.00 0.00 H new HETATM 94 N DAS A 7 39.020 22.760 22.760 1.00 0.00 N HETATM 95 CA DAS A 7 40.390 23.040 22.400 1.00 0.00 C HETATM 96 C DAS A 7 40.810 21.890 21.510 1.00 0.00 C HETATM 97 O DAS A 7 40.310 21.890 20.390 1.00 0.00 O HETATM 98 CB DAS A 7 40.640 24.450 21.860 1.00 0.00 C HETATM 99 CG DAS A 7 40.480 25.530 22.920 1.00 0.00 C HETATM 100 OD1 DAS A 7 40.430 26.700 22.480 1.00 0.00 O1- HETATM 101 OD2 DAS A 7 40.470 25.270 24.140 1.00 0.00 O HETATM 0 HD2 DAS A 7 40.420 26.104 24.652 1.00 0.00 H new HETATM 0 HB3 DAS A 7 41.647 24.501 21.446 1.00 0.00 H new HETATM 0 HB2 DAS A 7 39.948 24.647 21.041 1.00 0.00 H new HETATM 0 HA DAS A 7 41.035 23.081 23.278 1.00 0.00 H new TER 106 DAS A 7