USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 51 hydrogens (0 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 Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 16.530 34.300 27.990 1.00 0.00 N ATOM 16 CA PRO A 2 16.920 35.430 28.810 1.00 0.00 C ATOM 17 C PRO A 2 17.110 36.730 28.050 1.00 0.00 C ATOM 18 O PRO A 2 17.030 37.790 28.670 1.00 0.00 O ATOM 19 CB PRO A 2 18.280 35.070 29.420 1.00 0.00 C ATOM 20 CG PRO A 2 18.850 33.960 28.560 1.00 0.00 C ATOM 21 CD PRO A 2 17.640 33.380 27.810 1.00 0.00 C ATOM 0 HA PRO A 2 16.120 35.600 29.530 1.00 0.00 H new ATOM 0 HB2 PRO A 2 18.943 35.935 29.429 1.00 0.00 H new ATOM 0 HB3 PRO A 2 18.168 34.743 30.454 1.00 0.00 H new ATOM 0 HG2 PRO A 2 19.599 34.343 27.866 1.00 0.00 H new ATOM 0 HG3 PRO A 2 19.339 33.200 29.169 1.00 0.00 H new ATOM 0 HD2 PRO A 2 17.868 33.258 26.751 1.00 0.00 H new ATOM 0 HD3 PRO A 2 17.386 32.393 28.197 1.00 0.00 H new ATOM 29 N TYR A 3 17.440 36.690 26.750 1.00 0.00 N ATOM 30 CA TYR A 3 17.560 37.850 25.880 1.00 0.00 C ATOM 31 C TYR A 3 17.420 37.390 24.440 1.00 0.00 C ATOM 32 O TYR A 3 18.080 36.500 23.910 1.00 0.00 O ATOM 33 CB TYR A 3 18.960 38.430 26.100 1.00 0.00 C ATOM 34 CG TYR A 3 19.370 39.490 25.100 1.00 0.00 C ATOM 35 CD1 TYR A 3 18.970 40.810 25.310 1.00 0.00 C ATOM 36 CD2 TYR A 3 20.330 39.180 24.130 1.00 0.00 C ATOM 37 CE1 TYR A 3 19.450 41.790 24.430 1.00 0.00 C ATOM 38 CE2 TYR A 3 20.860 40.150 23.270 1.00 0.00 C ATOM 39 CZ TYR A 3 20.390 41.470 23.430 1.00 0.00 C ATOM 40 OH TYR A 3 20.940 42.380 22.580 1.00 0.00 O ATOM 0 H TYR A 3 17.636 35.813 26.267 1.00 0.00 H new ATOM 0 HA TYR A 3 16.795 38.596 26.094 1.00 0.00 H new ATOM 0 HB2 TYR A 3 19.008 38.857 27.102 1.00 0.00 H new ATOM 0 HB3 TYR A 3 19.685 37.617 26.065 1.00 0.00 H new ATOM 0 HD1 TYR A 3 18.311 41.069 26.125 1.00 0.00 H new ATOM 0 HD2 TYR A 3 20.673 38.160 24.042 1.00 0.00 H new ATOM 0 HE1 TYR A 3 19.094 42.806 24.520 1.00 0.00 H new ATOM 0 HE2 TYR A 3 21.595 39.899 22.519 1.00 0.00 H new ATOM 0 HH TYR A 3 21.564 41.927 21.975 1.00 0.00 H new ATOM 68 N PRO A 5 14.810 38.430 20.470 1.00 0.00 N ATOM 69 CA PRO A 5 13.550 38.850 19.890 1.00 0.00 C ATOM 70 C PRO A 5 12.370 37.980 20.290 1.00 0.00 C ATOM 71 O PRO A 5 12.620 36.970 20.930 1.00 0.00 O ATOM 72 CB PRO A 5 13.840 38.790 18.390 1.00 0.00 C ATOM 73 CG PRO A 5 14.780 37.590 18.280 1.00 0.00 C ATOM 74 CD PRO A 5 15.700 37.940 19.440 1.00 0.00 C ATOM 0 HA PRO A 5 13.241 39.836 20.237 1.00 0.00 H new ATOM 0 HB2 PRO A 5 12.930 38.647 17.807 1.00 0.00 H new ATOM 0 HB3 PRO A 5 14.309 39.706 18.031 1.00 0.00 H new ATOM 0 HG2 PRO A 5 14.270 36.636 18.414 1.00 0.00 H new ATOM 0 HG3 PRO A 5 15.300 37.542 17.323 1.00 0.00 H new ATOM 0 HD2 PRO A 5 16.260 37.069 19.780 1.00 0.00 H new ATOM 0 HD3 PRO A 5 16.431 38.696 19.153 1.00 0.00 H new ATOM 82 N LYS A 6 11.150 38.480 20.050 1.00 0.00 N ATOM 83 CA LYS A 6 9.950 38.050 20.730 1.00 0.00 C ATOM 84 C LYS A 6 9.740 36.540 20.630 1.00 0.00 C ATOM 85 O LYS A 6 9.330 35.900 21.590 1.00 0.00 O ATOM 86 CB LYS A 6 8.770 38.910 20.320 1.00 0.00 C ATOM 87 CG LYS A 6 8.890 40.410 20.570 1.00 0.00 C ATOM 88 CD LYS A 6 9.140 40.640 22.060 1.00 0.00 C ATOM 89 CE LYS A 6 9.060 42.150 22.280 1.00 0.00 C ATOM 90 NZ LYS A 6 9.320 42.480 23.690 1.00 0.00 N1+ ATOM 0 H LYS A 6 10.981 39.211 19.359 1.00 0.00 H new ATOM 0 HA LYS A 6 10.063 38.214 21.802 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.592 38.757 19.256 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.887 38.548 20.846 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.707 40.827 19.981 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.979 40.919 20.257 1.00 0.00 H new ATOM 0 HD2 LYS A 6 8.397 40.119 22.664 1.00 0.00 H new ATOM 0 HD3 LYS A 6 10.116 40.255 22.354 1.00 0.00 H new ATOM 0 HE2 LYS A 6 9.786 42.655 21.642 1.00 0.00 H new ATOM 0 HE3 LYS A 6 8.074 42.514 21.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 9.262 43.510 23.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.612 42.013 24.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 10.270 42.150 23.954 1.00 0.00 H new ATOM 104 N ASP A 7 9.950 35.920 19.470 1.00 0.00 N ATOM 105 CA ASP A 7 9.770 34.520 19.120 1.00 0.00 C ATOM 106 C ASP A 7 11.030 33.720 19.420 1.00 0.00 C ATOM 107 O ASP A 7 10.940 32.500 19.280 1.00 0.00 O ATOM 108 CB ASP A 7 9.340 34.420 17.660 1.00 0.00 C ATOM 109 CG ASP A 7 10.150 35.110 16.580 1.00 0.00 C ATOM 110 OD1 ASP A 7 11.260 35.620 16.860 1.00 0.00 O ATOM 111 OD2 ASP A 7 9.730 35.010 15.400 1.00 0.00 O1- ATOM 0 H ASP A 7 10.288 36.450 18.666 1.00 0.00 H new ATOM 0 HA ASP A 7 8.981 34.082 19.732 1.00 0.00 H new ATOM 0 HB2 ASP A 7 9.299 33.361 17.407 1.00 0.00 H new ATOM 0 HB3 ASP A 7 8.322 34.803 17.595 1.00 0.00 H new ATOM 116 N LEU A 8 12.190 34.320 19.700 1.00 0.00 N ATOM 117 CA LEU A 8 13.290 33.550 20.260 1.00 0.00 C ATOM 118 C LEU A 8 13.160 33.290 21.750 1.00 0.00 C ATOM 119 O LEU A 8 13.210 32.120 22.130 1.00 0.00 O ATOM 120 CB LEU A 8 14.600 34.250 19.930 1.00 0.00 C ATOM 121 CG LEU A 8 15.810 33.410 20.330 1.00 0.00 C ATOM 122 CD1 LEU A 8 16.060 32.270 19.340 1.00 0.00 C ATOM 123 CD2 LEU A 8 17.080 34.240 20.510 1.00 0.00 C ATOM 0 H LEU A 8 12.384 35.310 19.551 1.00 0.00 H new ATOM 0 HA LEU A 8 13.267 32.562 19.801 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.641 34.459 18.861 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.638 35.210 20.445 1.00 0.00 H new ATOM 0 HG LEU A 8 15.562 32.982 21.301 1.00 0.00 H new ATOM 0 HD11 LEU A 8 16.929 31.695 19.659 1.00 0.00 H new ATOM 0 HD12 LEU A 8 15.187 31.619 19.307 1.00 0.00 H new ATOM 0 HD13 LEU A 8 16.242 32.683 18.348 1.00 0.00 H new ATOM 0 HD21 LEU A 8 17.905 33.586 20.794 1.00 0.00 H new ATOM 0 HD22 LEU A 8 17.322 34.743 19.574 1.00 0.00 H new ATOM 0 HD23 LEU A 8 16.921 34.984 21.291 1.00 0.00 H new