USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 83 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 ALA H2 : A 1 ALA N : A 10 GLU C :(NH2R) USER MOD NoAdj-H: A 1 ALA H3 : A 1 ALA N : A 10 GLU C :(NH2R) USER MOD NoAdj-H: A 4 DVA H2 : A 4 DVA N : A 3 ARG C :(H bumps) USER MOD NoAdj-H: A 4 DVA H : A 4 DVA N : A 3 ARG C :(H bumps) USER MOD NoAdj-H: A 5 DPR H : A 5 DPR N : A 4 DVA C :(H bumps) USER MOD NoAdj-H: A 7 DLE H2 : A 7 DLE N : A 6 ARG C :(H bumps) USER MOD NoAdj-H: A 8 DTH HN2 : A 8 DTH N : A 7 DLE C :(H bumps) USER MOD Single : A 1 ALA N :NH3+ -131:sc= 0 (180deg=-0.083) USER MOD Single : A 8 DTH OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 24.110 24.820 12.930 1.00 0.00 N ATOM 2 CA ALA A 1 23.940 26.250 13.040 1.00 0.00 C ATOM 3 C ALA A 1 22.750 26.780 13.820 1.00 0.00 C ATOM 4 O ALA A 1 22.890 27.710 14.610 1.00 0.00 O ATOM 5 CB ALA A 1 24.040 26.840 11.630 1.00 0.00 C ATOM 0 H1 ALA A 1 25.089 24.567 13.173 1.00 0.00 H new ATOM 0 HA ALA A 1 24.746 26.593 13.688 1.00 0.00 H new ATOM 0 HB1 ALA A 1 23.915 27.922 11.679 1.00 0.00 H new ATOM 0 HB2 ALA A 1 25.016 26.606 11.206 1.00 0.00 H new ATOM 0 HB3 ALA A 1 23.259 26.413 11.001 1.00 0.00 H new ATOM 11 N ALA A 2 21.630 26.050 13.770 1.00 0.00 N ATOM 12 CA ALA A 2 20.470 26.250 14.620 1.00 0.00 C ATOM 13 C ALA A 2 20.640 26.080 16.120 1.00 0.00 C ATOM 14 O ALA A 2 19.720 26.330 16.890 1.00 0.00 O ATOM 15 CB ALA A 2 19.560 25.130 14.140 1.00 0.00 C ATOM 0 H ALA A 2 21.511 25.280 13.112 1.00 0.00 H new ATOM 0 HA ALA A 2 20.142 27.285 14.529 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.626 25.154 14.701 1.00 0.00 H new ATOM 0 HB2 ALA A 2 19.349 25.262 13.079 1.00 0.00 H new ATOM 0 HB3 ALA A 2 20.052 24.170 14.295 1.00 0.00 H new ATOM 21 N ARG A 3 21.790 25.610 16.610 1.00 0.00 N ATOM 22 CA ARG A 3 22.160 25.550 18.010 1.00 0.00 C ATOM 23 C ARG A 3 23.580 26.000 18.340 1.00 0.00 C ATOM 24 O ARG A 3 23.830 26.300 19.500 1.00 0.00 O ATOM 25 CB ARG A 3 21.820 24.200 18.620 1.00 0.00 C ATOM 26 CG ARG A 3 22.450 22.990 17.920 1.00 0.00 C ATOM 27 CD ARG A 3 22.050 21.680 18.590 1.00 0.00 C ATOM 28 NE ARG A 3 22.870 20.560 18.140 1.00 0.00 N ATOM 29 CZ ARG A 3 22.810 19.970 16.940 1.00 0.00 C ATOM 30 NH1 ARG A 3 23.550 18.880 16.700 1.00 0.00 N ATOM 31 NH2 ARG A 3 21.940 20.320 15.970 1.00 0.00 N ATOM 0 H ARG A 3 22.521 25.244 16.001 1.00 0.00 H new ATOM 0 HA ARG A 3 21.540 26.308 18.488 1.00 0.00 H new ATOM 0 HB2 ARG A 3 22.136 24.201 19.663 1.00 0.00 H new ATOM 0 HB3 ARG A 3 20.737 24.079 18.615 1.00 0.00 H new ATOM 0 HG2 ARG A 3 22.142 22.973 16.875 1.00 0.00 H new ATOM 0 HG3 ARG A 3 23.536 23.088 17.931 1.00 0.00 H new ATOM 0 HD2 ARG A 3 22.141 21.784 19.671 1.00 0.00 H new ATOM 0 HD3 ARG A 3 21.002 21.470 18.377 1.00 0.00 H new ATOM 0 HE ARG A 3 23.553 20.192 18.802 1.00 0.00 H new ATOM 0 HH11 ARG A 3 24.155 18.504 17.430 1.00 0.00 H new ATOM 0 HH12 ARG A 3 23.508 18.426 15.788 1.00 0.00 H new ATOM 0 HH21 ARG A 3 21.275 21.076 16.130 1.00 0.00 H new ATOM 0 HH22 ARG A 3 21.948 19.828 15.076 1.00 0.00 H new HETATM 45 N DVA A 4 24.500 26.080 17.370 1.00 0.00 N HETATM 46 CA DVA A 4 25.860 26.480 17.680 1.00 0.00 C HETATM 47 CB DVA A 4 26.100 27.890 17.140 1.00 0.00 C HETATM 48 CG1 DVA A 4 25.220 29.000 17.720 1.00 0.00 C HETATM 49 CG2 DVA A 4 27.530 28.390 17.320 1.00 0.00 C HETATM 50 C DVA A 4 26.900 25.500 17.150 1.00 0.00 C HETATM 51 O DVA A 4 27.160 25.520 15.950 1.00 0.00 O HETATM 0 HG23 DVA A 4 27.779 28.406 18.381 1.00 0.00 H new HETATM 0 HG22 DVA A 4 28.217 27.725 16.796 1.00 0.00 H new HETATM 0 HG21 DVA A 4 27.618 29.397 16.911 1.00 0.00 H new HETATM 0 HG13 DVA A 4 24.172 28.777 17.517 1.00 0.00 H new HETATM 0 HG12 DVA A 4 25.376 29.062 18.797 1.00 0.00 H new HETATM 0 HG11 DVA A 4 25.484 29.952 17.259 1.00 0.00 H new HETATM 0 HB DVA A 4 25.847 27.729 16.092 1.00 0.00 H new HETATM 0 HA DVA A 4 25.976 26.476 18.764 1.00 0.00 H new HETATM 61 N DPR A 5 27.460 24.660 18.020 1.00 0.00 N HETATM 62 CA DPR A 5 28.310 23.560 17.610 1.00 0.00 C HETATM 63 CB DPR A 5 28.770 22.780 18.840 1.00 0.00 C HETATM 64 CG DPR A 5 28.570 23.780 19.980 1.00 0.00 C HETATM 65 CD DPR A 5 27.420 24.660 19.470 1.00 0.00 C HETATM 66 C DPR A 5 29.480 23.940 16.710 1.00 0.00 C HETATM 67 O DPR A 5 30.050 25.030 16.830 1.00 0.00 O HETATM 0 HG3 DPR A 5 28.312 23.281 20.914 1.00 0.00 H new HETATM 0 HG2 DPR A 5 29.472 24.363 20.168 1.00 0.00 H new HETATM 0 HD3 DPR A 5 27.519 25.676 19.853 1.00 0.00 H new HETATM 0 HD2 DPR A 5 26.463 24.278 19.824 1.00 0.00 H new HETATM 0 HB3 DPR A 5 28.179 21.876 18.988 1.00 0.00 H new HETATM 0 HB2 DPR A 5 29.811 22.470 18.754 1.00 0.00 H new HETATM 0 HA DPR A 5 27.694 22.924 16.974 1.00 0.00 H new ATOM 75 N ARG A 6 29.820 23.120 15.720 1.00 0.00 N ATOM 76 CA ARG A 6 30.960 23.420 14.880 1.00 0.00 C ATOM 77 C ARG A 6 30.670 24.230 13.630 1.00 0.00 C ATOM 78 O ARG A 6 31.470 24.270 12.700 1.00 0.00 O ATOM 79 CB ARG A 6 31.660 22.100 14.540 1.00 0.00 C ATOM 80 CG ARG A 6 31.040 21.340 13.370 1.00 0.00 C ATOM 81 CD ARG A 6 31.490 19.880 13.350 1.00 0.00 C ATOM 82 NE ARG A 6 30.680 19.080 12.430 1.00 0.00 N ATOM 83 CZ ARG A 6 29.570 18.420 12.790 1.00 0.00 C ATOM 84 NH1 ARG A 6 29.070 17.550 11.910 1.00 0.00 N ATOM 85 NH2 ARG A 6 28.930 18.530 13.970 1.00 0.00 N ATOM 0 H ARG A 6 29.328 22.258 15.487 1.00 0.00 H new ATOM 0 HA ARG A 6 31.606 24.082 15.456 1.00 0.00 H new ATOM 0 HB2 ARG A 6 32.705 22.306 14.310 1.00 0.00 H new ATOM 0 HB3 ARG A 6 31.648 21.459 15.421 1.00 0.00 H new ATOM 0 HG2 ARG A 6 29.953 21.386 13.440 1.00 0.00 H new ATOM 0 HG3 ARG A 6 31.320 21.821 12.433 1.00 0.00 H new ATOM 0 HD2 ARG A 6 32.538 19.825 13.055 1.00 0.00 H new ATOM 0 HD3 ARG A 6 31.420 19.463 14.355 1.00 0.00 H new ATOM 0 HE ARG A 6 30.978 19.021 11.456 1.00 0.00 H new ATOM 0 HH11 ARG A 6 29.531 17.412 11.011 1.00 0.00 H new ATOM 0 HH12 ARG A 6 28.227 17.023 12.137 1.00 0.00 H new ATOM 0 HH21 ARG A 6 29.287 19.162 14.687 1.00 0.00 H new ATOM 0 HH22 ARG A 6 28.089 17.981 14.147 1.00 0.00 H new HETATM 99 N DLE A 7 29.420 24.680 13.520 1.00 0.00 N HETATM 100 CA DLE A 7 28.910 25.230 12.270 1.00 0.00 C HETATM 101 CB DLE A 7 27.990 26.420 12.570 1.00 0.00 C HETATM 102 CG DLE A 7 28.710 27.440 13.450 1.00 0.00 C HETATM 103 CD1 DLE A 7 30.180 27.810 13.300 1.00 0.00 C HETATM 104 CD2 DLE A 7 27.890 28.720 13.390 1.00 0.00 C HETATM 105 C DLE A 7 28.200 24.220 11.380 1.00 0.00 C HETATM 106 O DLE A 7 27.890 23.150 11.880 1.00 0.00 O HETATM 0 HD23 DLE A 7 27.833 29.068 12.359 1.00 0.00 H new HETATM 0 HD22 DLE A 7 26.884 28.526 13.763 1.00 0.00 H new HETATM 0 HD21 DLE A 7 28.364 29.485 14.005 1.00 0.00 H new HETATM 0 HD13 DLE A 7 30.795 26.921 13.442 1.00 0.00 H new HETATM 0 HD12 DLE A 7 30.353 28.216 12.303 1.00 0.00 H new HETATM 0 HD11 DLE A 7 30.445 28.558 14.047 1.00 0.00 H new HETATM 0 HG DLE A 7 28.770 26.892 14.390 1.00 0.00 H new HETATM 0 HB3 DLE A 7 27.678 26.891 11.638 1.00 0.00 H new HETATM 0 HB2 DLE A 7 27.086 26.072 13.070 1.00 0.00 H new HETATM 0 HA DLE A 7 29.782 25.552 11.700 1.00 0.00 H new HETATM 0 H DLE A 7 29.146 25.096 14.410 1.00 0.00 H new HETATM 118 N DTH A 8 28.080 24.420 10.070 1.00 0.00 N HETATM 119 CA DTH A 8 27.560 23.370 9.220 1.00 0.00 C HETATM 120 CB DTH A 8 27.770 23.830 7.780 1.00 0.00 C HETATM 121 CG2 DTH A 8 27.140 22.910 6.750 1.00 0.00 C HETATM 122 OG1 DTH A 8 27.260 25.130 7.580 1.00 0.00 O HETATM 123 C DTH A 8 26.150 22.900 9.540 1.00 0.00 C HETATM 124 O DTH A 8 25.330 23.790 9.740 1.00 0.00 O HETATM 0 HG23 DTH A 8 27.573 21.913 6.839 1.00 0.00 H new HETATM 0 HG22 DTH A 8 26.065 22.855 6.920 1.00 0.00 H new HETATM 0 HG21 DTH A 8 27.330 23.300 5.750 1.00 0.00 H new HETATM 0 HG1 DTH A 8 27.409 25.400 6.650 1.00 0.00 H new HETATM 0 HB DTH A 8 28.850 23.813 7.634 1.00 0.00 H new HETATM 0 HA DTH A 8 28.113 22.449 9.407 1.00 0.00 H new HETATM 0 H DTH A 8 28.485 25.259 9.654 1.00 0.00 H new ATOM 132 N PRO A 9 25.920 21.630 9.910 1.00 0.00 N ATOM 133 CA PRO A 9 24.560 21.290 10.260 1.00 0.00 C ATOM 134 C PRO A 9 24.130 21.720 11.650 1.00 0.00 C ATOM 135 O PRO A 9 22.930 21.640 11.890 1.00 0.00 O ATOM 136 CB PRO A 9 24.540 19.760 10.280 1.00 0.00 C ATOM 137 CG PRO A 9 25.950 19.360 10.710 1.00 0.00 C ATOM 138 CD PRO A 9 26.780 20.490 10.120 1.00 0.00 C ATOM 0 HA PRO A 9 23.896 21.786 9.552 1.00 0.00 H new ATOM 0 HB2 PRO A 9 23.791 19.383 10.977 1.00 0.00 H new ATOM 0 HB3 PRO A 9 24.295 19.354 9.298 1.00 0.00 H new ATOM 0 HG2 PRO A 9 26.047 19.303 11.794 1.00 0.00 H new ATOM 0 HG3 PRO A 9 26.240 18.387 10.312 1.00 0.00 H new ATOM 0 HD2 PRO A 9 27.597 20.751 10.793 1.00 0.00 H new ATOM 0 HD3 PRO A 9 27.230 20.177 9.178 1.00 0.00 H new ATOM 146 N GLU A 10 25.040 22.200 12.510 1.00 0.00 N ATOM 147 CA GLU A 10 24.630 22.590 13.840 1.00 0.00 C ATOM 148 C GLU A 10 24.150 24.020 14.000 1.00 0.00 C ATOM 149 O GLU A 10 23.870 24.470 15.110 1.00 0.00 O ATOM 150 CB GLU A 10 25.750 22.260 14.830 1.00 0.00 C ATOM 151 CG GLU A 10 26.190 20.800 14.780 1.00 0.00 C ATOM 152 CD GLU A 10 27.030 20.310 15.950 1.00 0.00 C ATOM 153 OE1 GLU A 10 26.380 19.850 16.920 1.00 0.00 O ATOM 154 OE2 GLU A 10 28.250 20.580 15.950 1.00 0.00 O ATOM 0 H GLU A 10 26.032 22.320 12.305 1.00 0.00 H new ATOM 0 HA GLU A 10 23.736 22.005 14.055 1.00 0.00 H new ATOM 0 HB2 GLU A 10 26.609 22.898 14.622 1.00 0.00 H new ATOM 0 HB3 GLU A 10 25.414 22.497 15.840 1.00 0.00 H new ATOM 0 HG2 GLU A 10 25.299 20.176 14.713 1.00 0.00 H new ATOM 0 HG3 GLU A 10 26.757 20.645 13.862 1.00 0.00 H new TER 161 GLU A 10