USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 70 hydrogens (34 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 DAR H2 : A 1 DAR N : A 8 GLN C :(H bumps) USER MOD NoAdj-H: A 3 DPR H : A 3 DPR N : A 2 GLN C :(H bumps) USER MOD NoAdj-H: A 4 DGN H2 : A 4 DGN N : A 3 DPR C :(H bumps) USER MOD NoAdj-H: A 4 DGN H : A 4 DGN N : A 3 DPR C :(H bumps) USER MOD NoAdj-H: A 6 DGL HE2 : A 6 DGL OE2 : A 6 DGL CD :(short bond) USER MOD NoAdj-H: A 6 DGL H : A 6 DGL N : A 5 ARG C :(H bumps) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 N DAR A 1 24.180 38.040 24.800 1.00 0.00 N HETATM 2 CA DAR A 1 23.260 38.920 24.100 1.00 0.00 C HETATM 3 CB DAR A 1 22.970 38.330 22.720 1.00 0.00 C HETATM 4 CG DAR A 1 21.720 38.960 22.110 1.00 0.00 C HETATM 5 CD DAR A 1 21.400 38.400 20.720 1.00 0.00 C HETATM 6 NE DAR A 1 22.540 38.510 19.810 1.00 0.00 N HETATM 7 CZ DAR A 1 22.680 38.110 18.540 1.00 0.00 C HETATM 8 NH1 DAR A 1 23.860 38.370 17.970 1.00 0.00 N HETATM 9 NH2 DAR A 1 21.680 37.470 17.920 1.00 0.00 N HETATM 10 C DAR A 1 23.690 40.380 24.110 1.00 0.00 C HETATM 11 O DAR A 1 22.870 41.200 23.710 1.00 0.00 O HETATM 0 HH22 DAR A 1 21.791 37.167 16.952 1.00 0.00 H new HETATM 0 HH21 DAR A 1 20.808 37.286 18.415 1.00 0.00 H new HETATM 0 HH12 DAR A 1 24.032 38.092 17.004 1.00 0.00 H new HETATM 0 HH11 DAR A 1 24.589 38.847 18.501 1.00 0.00 H new HETATM 0 HG3 DAR A 1 20.871 38.789 22.772 1.00 0.00 H new HETATM 0 HG2 DAR A 1 21.858 40.039 22.041 1.00 0.00 H new HETATM 0 HE DAR A 1 23.362 38.965 20.208 1.00 0.00 H new HETATM 0 HD3 DAR A 1 21.107 37.354 20.809 1.00 0.00 H new HETATM 0 HD2 DAR A 1 20.548 38.935 20.301 1.00 0.00 H new HETATM 0 HB3 DAR A 1 23.823 38.496 22.063 1.00 0.00 H new HETATM 0 HB2 DAR A 1 22.836 37.251 22.802 1.00 0.00 H new HETATM 0 HA DAR A 1 22.314 38.962 24.640 1.00 0.00 H new HETATM 0 H DAR A 1 24.516 37.190 24.348 1.00 0.00 H new ATOM 25 N GLN A 2 24.880 40.780 24.570 1.00 0.00 N ATOM 26 CA GLN A 2 25.380 42.130 24.760 1.00 0.00 C ATOM 27 C GLN A 2 26.860 42.200 24.410 1.00 0.00 C ATOM 28 O GLN A 2 27.540 41.200 24.600 1.00 0.00 O ATOM 29 CB GLN A 2 25.190 42.600 26.200 1.00 0.00 C ATOM 30 CG GLN A 2 23.740 42.590 26.680 1.00 0.00 C ATOM 31 CD GLN A 2 22.710 43.480 26.010 1.00 0.00 C ATOM 32 OE1 GLN A 2 23.100 44.570 25.580 1.00 0.00 O ATOM 33 NE2 GLN A 2 21.420 43.150 26.090 1.00 0.00 N ATOM 0 H GLN A 2 25.581 40.091 24.843 1.00 0.00 H new ATOM 0 HA GLN A 2 24.809 42.783 24.100 1.00 0.00 H new ATOM 0 HB2 GLN A 2 25.782 41.964 26.858 1.00 0.00 H new ATOM 0 HB3 GLN A 2 25.584 43.612 26.294 1.00 0.00 H new ATOM 0 HG2 GLN A 2 23.381 41.564 26.602 1.00 0.00 H new ATOM 0 HG3 GLN A 2 23.748 42.846 27.740 1.00 0.00 H new ATOM 0 HE21 GLN A 2 21.149 42.236 26.453 1.00 0.00 H new ATOM 0 HE22 GLN A 2 20.705 43.812 25.788 1.00 0.00 H new HETATM 42 N DPR A 3 27.370 43.340 23.930 1.00 0.00 N HETATM 43 CA DPR A 3 28.790 43.620 23.950 1.00 0.00 C HETATM 44 CB DPR A 3 28.940 45.100 23.600 1.00 0.00 C HETATM 45 CG DPR A 3 27.570 45.660 24.010 1.00 0.00 C HETATM 46 CD DPR A 3 26.630 44.540 23.590 1.00 0.00 C HETATM 47 C DPR A 3 29.610 42.730 23.020 1.00 0.00 C HETATM 48 O DPR A 3 30.820 42.760 23.230 1.00 0.00 O HETATM 0 HG3 DPR A 3 27.515 45.859 25.080 1.00 0.00 H new HETATM 0 HG2 DPR A 3 27.343 46.596 23.500 1.00 0.00 H new HETATM 0 HD3 DPR A 3 26.402 44.584 22.525 1.00 0.00 H new HETATM 0 HD2 DPR A 3 25.680 44.591 24.122 1.00 0.00 H new HETATM 0 HB3 DPR A 3 29.755 45.570 24.150 1.00 0.00 H new HETATM 0 HB2 DPR A 3 29.143 45.251 22.540 1.00 0.00 H new HETATM 0 HA DPR A 3 29.191 43.397 24.939 1.00 0.00 H new HETATM 56 N DGN A 4 29.010 41.890 22.180 1.00 0.00 N HETATM 57 CA DGN A 4 29.770 41.020 21.300 1.00 0.00 C HETATM 58 C DGN A 4 30.110 39.670 21.920 1.00 0.00 C HETATM 59 O DGN A 4 30.570 38.790 21.200 1.00 0.00 O HETATM 60 CB DGN A 4 29.200 41.040 19.880 1.00 0.00 C HETATM 61 CG DGN A 4 29.100 42.440 19.290 1.00 0.00 C HETATM 62 CD DGN A 4 27.970 42.640 18.290 1.00 0.00 C HETATM 63 OE1 DGN A 4 28.110 42.910 17.100 1.00 0.00 O HETATM 64 NE2 DGN A 4 26.730 42.500 18.760 1.00 0.00 N HETATM 0 HE22 DGN A 4 25.932 42.622 18.137 1.00 0.00 H new HETATM 0 HE21 DGN A 4 26.580 42.271 19.743 1.00 0.00 H new HETATM 0 HG3 DGN A 4 28.974 43.153 20.105 1.00 0.00 H new HETATM 0 HG2 DGN A 4 30.044 42.680 18.801 1.00 0.00 H new HETATM 0 HB3 DGN A 4 29.828 40.426 19.235 1.00 0.00 H new HETATM 0 HB2 DGN A 4 28.210 40.585 19.887 1.00 0.00 H new HETATM 0 HA DGN A 4 30.773 41.428 21.174 1.00 0.00 H new ATOM 73 N ARG A 5 29.930 39.480 23.230 1.00 0.00 N ATOM 74 CA ARG A 5 29.950 38.200 23.910 1.00 0.00 C ATOM 75 C ARG A 5 28.690 37.420 23.570 1.00 0.00 C ATOM 76 O ARG A 5 27.780 37.360 24.400 1.00 0.00 O ATOM 77 CB ARG A 5 30.090 38.490 25.400 1.00 0.00 C ATOM 78 CG ARG A 5 31.490 38.970 25.800 1.00 0.00 C ATOM 79 CD ARG A 5 31.620 39.400 27.260 1.00 0.00 C ATOM 80 NE ARG A 5 31.770 38.240 28.140 1.00 0.00 N ATOM 81 CZ ARG A 5 31.990 38.320 29.460 1.00 0.00 C ATOM 82 NH1 ARG A 5 32.250 37.190 30.140 1.00 0.00 N ATOM 83 NH2 ARG A 5 31.940 39.450 30.170 1.00 0.00 N ATOM 0 H ARG A 5 29.759 40.257 23.868 1.00 0.00 H new ATOM 0 HA ARG A 5 30.786 37.576 23.593 1.00 0.00 H new ATOM 0 HB2 ARG A 5 29.360 39.247 25.685 1.00 0.00 H new ATOM 0 HB3 ARG A 5 29.849 37.588 25.962 1.00 0.00 H new ATOM 0 HG2 ARG A 5 32.204 38.170 25.605 1.00 0.00 H new ATOM 0 HG3 ARG A 5 31.769 39.808 25.161 1.00 0.00 H new ATOM 0 HD2 ARG A 5 32.480 40.059 27.373 1.00 0.00 H new ATOM 0 HD3 ARG A 5 30.740 39.972 27.554 1.00 0.00 H new ATOM 0 HE ARG A 5 31.703 37.312 27.722 1.00 0.00 H new ATOM 0 HH11 ARG A 5 32.277 36.295 29.651 1.00 0.00 H new ATOM 0 HH12 ARG A 5 32.420 37.227 31.145 1.00 0.00 H new ATOM 0 HH21 ARG A 5 31.722 40.333 29.708 1.00 0.00 H new ATOM 0 HH22 ARG A 5 32.120 39.430 31.174 1.00 0.00 H new HETATM 97 N DGL A 6 28.660 36.890 22.350 1.00 0.00 N HETATM 98 CA DGL A 6 27.410 36.580 21.680 1.00 0.00 C HETATM 99 C DGL A 6 26.390 35.800 22.500 1.00 0.00 C HETATM 100 O DGL A 6 25.230 36.200 22.540 1.00 0.00 O HETATM 101 CB DGL A 6 26.840 37.810 20.970 1.00 0.00 C HETATM 102 CG DGL A 6 26.550 39.060 21.780 1.00 0.00 C HETATM 103 CD DGL A 6 25.810 40.170 21.040 1.00 0.00 C HETATM 104 OE1 DGL A 6 24.990 39.870 20.140 1.00 0.00 O HETATM 105 OE2 DGL A 6 26.050 41.360 21.320 1.00 0.00 O HETATM 0 HG3 DGL A 6 25.963 38.777 22.654 1.00 0.00 H new HETATM 0 HG2 DGL A 6 27.495 39.460 22.147 1.00 0.00 H new HETATM 0 HB3 DGL A 6 27.537 38.085 20.179 1.00 0.00 H new HETATM 0 HB2 DGL A 6 25.911 37.509 20.486 1.00 0.00 H new HETATM 0 HA DGL A 6 27.670 35.854 20.910 1.00 0.00 H new HETATM 0 H2 DGL A 6 29.387 37.410 21.858 1.00 0.00 H new ATOM 112 N PRO A 7 26.780 34.820 23.310 1.00 0.00 N ATOM 113 CA PRO A 7 25.890 34.170 24.260 1.00 0.00 C ATOM 114 C PRO A 7 25.270 34.970 25.390 1.00 0.00 C ATOM 115 O PRO A 7 24.250 34.480 25.880 1.00 0.00 O ATOM 116 CB PRO A 7 26.770 33.040 24.790 1.00 0.00 C ATOM 117 CG PRO A 7 27.860 32.670 23.790 1.00 0.00 C ATOM 118 CD PRO A 7 27.950 34.010 23.070 1.00 0.00 C ATOM 0 HA PRO A 7 24.971 33.894 23.742 1.00 0.00 H new ATOM 0 HB2 PRO A 7 27.226 33.343 25.732 1.00 0.00 H new ATOM 0 HB3 PRO A 7 26.155 32.165 25.000 1.00 0.00 H new ATOM 0 HG2 PRO A 7 28.796 32.380 24.268 1.00 0.00 H new ATOM 0 HG3 PRO A 7 27.572 31.851 23.131 1.00 0.00 H new ATOM 0 HD2 PRO A 7 28.839 34.545 23.405 1.00 0.00 H new ATOM 0 HD3 PRO A 7 28.064 33.842 21.999 1.00 0.00 H new ATOM 126 N GLN A 8 25.890 36.060 25.840 1.00 0.00 N ATOM 127 CA GLN A 8 25.220 36.970 26.760 1.00 0.00 C ATOM 128 C GLN A 8 24.290 38.000 26.130 1.00 0.00 C ATOM 129 O GLN A 8 23.710 38.820 26.850 1.00 0.00 O ATOM 130 CB GLN A 8 26.200 37.800 27.580 1.00 0.00 C ATOM 131 CG GLN A 8 27.400 37.040 28.130 1.00 0.00 C ATOM 132 CD GLN A 8 28.130 37.740 29.270 1.00 0.00 C ATOM 133 OE1 GLN A 8 28.400 37.140 30.310 1.00 0.00 O ATOM 134 NE2 GLN A 8 28.390 39.050 29.190 1.00 0.00 N ATOM 0 H GLN A 8 26.840 36.330 25.586 1.00 0.00 H new ATOM 0 HA GLN A 8 24.639 36.267 27.357 1.00 0.00 H new ATOM 0 HB2 GLN A 8 26.564 38.619 26.960 1.00 0.00 H new ATOM 0 HB3 GLN A 8 25.661 38.247 28.415 1.00 0.00 H new ATOM 0 HG2 GLN A 8 27.066 36.062 28.477 1.00 0.00 H new ATOM 0 HG3 GLN A 8 28.106 36.866 27.318 1.00 0.00 H new ATOM 0 HE21 GLN A 8 28.172 39.562 28.335 1.00 0.00 H new ATOM 0 HE22 GLN A 8 28.806 39.537 29.984 1.00 0.00 H new TER 143 GLN A 8