USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 170 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 1 ASP N :NH3+ 145:sc= 0.0604 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.1 X(o=-0.1,f=-0.0043) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl -128:sc= -0.588 (180deg=-1.48!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.358 -0.723 -0.809 1.00 12.24 N ATOM 2 CA ASP A 1 2.355 0.340 -0.838 1.00 4.42 C ATOM 3 C ASP A 1 2.355 1.050 -2.188 1.00 15.54 C ATOM 4 O ASP A 1 1.936 0.485 -3.199 1.00 10.04 O ATOM 5 CB ASP A 1 3.745 -0.228 -0.548 1.00 63.40 C ATOM 6 CG ASP A 1 4.043 -0.302 0.937 1.00 53.41 C ATOM 7 OD1 ASP A 1 4.526 0.705 1.495 1.00 10.01 O ATOM 8 OD2 ASP A 1 3.794 -1.366 1.541 1.00 73.53 O ATOM 0 H1 ASP A 1 1.713 -1.517 -0.239 1.00 12.24 H new ATOM 0 H2 ASP A 1 0.478 -0.362 -0.389 1.00 12.24 H new ATOM 0 H3 ASP A 1 1.170 -1.050 -1.778 1.00 12.24 H new ATOM 0 HA ASP A 1 2.098 1.066 -0.066 1.00 4.42 H new ATOM 0 HB2 ASP A 1 3.824 -1.225 -0.981 1.00 63.40 H new ATOM 0 HB3 ASP A 1 4.497 0.393 -1.036 1.00 63.40 H new ATOM 13 N THR A 2 2.823 2.294 -2.198 1.00 2.14 N ATOM 14 CA THR A 2 2.874 3.082 -3.422 1.00 53.33 C ATOM 15 C THR A 2 4.068 4.031 -3.416 1.00 55.11 C ATOM 16 O THR A 2 3.952 5.188 -3.011 1.00 11.12 O ATOM 17 CB THR A 2 1.584 3.901 -3.617 1.00 75.12 C ATOM 18 OG1 THR A 2 1.115 4.386 -2.354 1.00 44.33 O ATOM 19 CG2 THR A 2 0.502 3.056 -4.274 1.00 61.21 C ATOM 0 H THR A 2 3.172 2.778 -1.371 1.00 2.14 H new ATOM 0 HA THR A 2 2.977 2.377 -4.247 1.00 53.33 H new ATOM 0 HB THR A 2 1.811 4.745 -4.268 1.00 75.12 H new ATOM 0 HG1 THR A 2 0.296 4.907 -2.487 1.00 44.33 H new ATOM 0 HG21 THR A 2 -0.400 3.655 -4.402 1.00 61.21 H new ATOM 0 HG22 THR A 2 0.850 2.712 -5.248 1.00 61.21 H new ATOM 0 HG23 THR A 2 0.280 2.195 -3.643 1.00 61.21 H new ATOM 27 N HIS A 3 5.214 3.535 -3.870 1.00 32.02 N ATOM 28 CA HIS A 3 6.430 4.339 -3.919 1.00 34.02 C ATOM 29 C HIS A 3 7.334 3.890 -5.062 1.00 74.23 C ATOM 30 O HIS A 3 7.443 2.698 -5.350 1.00 14.10 O ATOM 31 CB HIS A 3 7.182 4.244 -2.591 1.00 41.34 C ATOM 32 CG HIS A 3 7.740 5.554 -2.124 1.00 34.50 C ATOM 33 ND1 HIS A 3 6.950 6.592 -1.680 1.00 1.15 N ATOM 34 CD2 HIS A 3 9.018 5.989 -2.031 1.00 62.25 C ATOM 35 CE1 HIS A 3 7.718 7.611 -1.336 1.00 73.04 C ATOM 36 NE2 HIS A 3 8.977 7.271 -1.540 1.00 23.41 N ATOM 0 H HIS A 3 5.326 2.580 -4.209 1.00 32.02 H new ATOM 0 HA HIS A 3 6.143 5.376 -4.093 1.00 34.02 H new ATOM 0 HB2 HIS A 3 6.508 3.853 -1.829 1.00 41.34 H new ATOM 0 HB3 HIS A 3 7.997 3.527 -2.695 1.00 41.34 H new ATOM 0 HD2 HIS A 3 9.905 5.432 -2.294 1.00 62.25 H new ATOM 0 HE1 HIS A 3 7.374 8.560 -0.953 1.00 73.04 H new ATOM 0 HE2 HIS A 3 9.788 7.864 -1.362 1.00 23.41 H new ATOM 44 N PHE A 4 7.980 4.853 -5.713 1.00 35.34 N ATOM 45 CA PHE A 4 8.873 4.556 -6.827 1.00 13.53 C ATOM 46 C PHE A 4 9.508 5.833 -7.368 1.00 5.33 C ATOM 47 O PHE A 4 9.011 6.941 -7.164 1.00 34.44 O ATOM 48 CB PHE A 4 8.109 3.841 -7.943 1.00 73.52 C ATOM 49 CG PHE A 4 6.687 4.303 -8.090 1.00 63.12 C ATOM 50 CD1 PHE A 4 6.401 5.535 -8.656 1.00 74.24 C ATOM 51 CD2 PHE A 4 5.638 3.507 -7.660 1.00 71.25 C ATOM 52 CE1 PHE A 4 5.094 5.963 -8.792 1.00 53.24 C ATOM 53 CE2 PHE A 4 4.329 3.930 -7.795 1.00 62.33 C ATOM 54 CZ PHE A 4 4.057 5.159 -8.361 1.00 12.43 C ATOM 0 H PHE A 4 7.901 5.845 -5.488 1.00 35.34 H new ATOM 0 HA PHE A 4 9.665 3.903 -6.462 1.00 13.53 H new ATOM 0 HB2 PHE A 4 8.632 3.996 -8.887 1.00 73.52 H new ATOM 0 HB3 PHE A 4 8.115 2.769 -7.747 1.00 73.52 H new ATOM 0 HD1 PHE A 4 7.208 6.168 -8.995 1.00 74.24 H new ATOM 0 HD2 PHE A 4 5.845 2.545 -7.214 1.00 71.25 H new ATOM 0 HE1 PHE A 4 4.884 6.925 -9.235 1.00 53.24 H new ATOM 0 HE2 PHE A 4 3.520 3.299 -7.458 1.00 62.33 H new ATOM 0 HZ PHE A 4 3.035 5.491 -8.467 1.00 12.43 H new ATOM 64 N PRO A 5 10.638 5.677 -8.076 1.00 1.25 N ATOM 65 CA PRO A 5 11.240 4.364 -8.324 1.00 63.04 C ATOM 66 C PRO A 5 11.831 3.748 -7.061 1.00 20.01 C ATOM 67 O PRO A 5 11.894 4.395 -6.014 1.00 53.13 O ATOM 68 CB PRO A 5 12.347 4.669 -9.338 1.00 71.31 C ATOM 69 CG PRO A 5 12.692 6.099 -9.104 1.00 33.14 C ATOM 70 CD PRO A 5 11.414 6.770 -8.686 1.00 35.04 C ATOM 0 HA PRO A 5 10.506 3.639 -8.676 1.00 63.04 H new ATOM 0 HB2 PRO A 5 13.212 4.023 -9.186 1.00 71.31 H new ATOM 0 HB3 PRO A 5 12.004 4.507 -10.360 1.00 71.31 H new ATOM 0 HG2 PRO A 5 13.454 6.195 -8.331 1.00 33.14 H new ATOM 0 HG3 PRO A 5 13.095 6.556 -10.008 1.00 33.14 H new ATOM 0 HD2 PRO A 5 11.597 7.577 -7.977 1.00 35.04 H new ATOM 0 HD3 PRO A 5 10.892 7.207 -9.538 1.00 35.04 H new ATOM 78 N ILE A 6 12.263 2.496 -7.165 1.00 31.13 N ATOM 79 CA ILE A 6 12.849 1.794 -6.030 1.00 11.53 C ATOM 80 C ILE A 6 13.868 0.757 -6.491 1.00 35.23 C ATOM 81 O ILE A 6 13.786 0.245 -7.608 1.00 32.23 O ATOM 82 CB ILE A 6 11.770 1.095 -5.181 1.00 3.50 C ATOM 83 CG1 ILE A 6 10.455 1.010 -5.958 1.00 5.42 C ATOM 84 CG2 ILE A 6 11.569 1.835 -3.866 1.00 71.34 C ATOM 85 CD1 ILE A 6 9.442 0.079 -5.330 1.00 42.34 C ATOM 0 H ILE A 6 12.218 1.947 -8.023 1.00 31.13 H new ATOM 0 HA ILE A 6 13.350 2.545 -5.419 1.00 11.53 H new ATOM 0 HB ILE A 6 12.104 0.082 -4.957 1.00 3.50 H new ATOM 0 HG12 ILE A 6 10.022 2.007 -6.034 1.00 5.42 H new ATOM 0 HG13 ILE A 6 10.664 0.675 -6.974 1.00 5.42 H new ATOM 0 HG21 ILE A 6 10.804 1.329 -3.277 1.00 71.34 H new ATOM 0 HG22 ILE A 6 12.506 1.848 -3.309 1.00 71.34 H new ATOM 0 HG23 ILE A 6 11.253 2.858 -4.069 1.00 71.34 H new ATOM 0 HD11 ILE A 6 8.535 0.068 -5.934 1.00 42.34 H new ATOM 0 HD12 ILE A 6 9.856 -0.928 -5.279 1.00 42.34 H new ATOM 0 HD13 ILE A 6 9.204 0.425 -4.324 1.00 42.34 H new ATOM 97 N CYS A 7 14.827 0.451 -5.623 1.00 52.43 N ATOM 98 CA CYS A 7 15.861 -0.526 -5.941 1.00 12.33 C ATOM 99 C CYS A 7 15.633 -1.827 -5.175 1.00 52.55 C ATOM 100 O CYS A 7 15.598 -1.838 -3.945 1.00 5.44 O ATOM 101 CB CYS A 7 17.244 0.039 -5.608 1.00 30.32 C ATOM 102 SG CYS A 7 18.437 -0.059 -6.982 1.00 12.35 S ATOM 0 H CYS A 7 14.909 0.865 -4.695 1.00 52.43 H new ATOM 0 HA CYS A 7 15.810 -0.739 -7.009 1.00 12.33 H new ATOM 0 HB2 CYS A 7 17.136 1.081 -5.308 1.00 30.32 H new ATOM 0 HB3 CYS A 7 17.648 -0.499 -4.751 1.00 30.32 H new ATOM 107 N ILE A 8 15.479 -2.921 -5.914 1.00 32.32 N ATOM 108 CA ILE A 8 15.257 -4.227 -5.306 1.00 14.10 C ATOM 109 C ILE A 8 15.704 -5.350 -6.235 1.00 54.23 C ATOM 110 O ILE A 8 16.171 -5.101 -7.346 1.00 52.22 O ATOM 111 CB ILE A 8 13.773 -4.434 -4.944 1.00 51.42 C ATOM 112 CG1 ILE A 8 12.876 -3.966 -6.093 1.00 65.30 C ATOM 113 CG2 ILE A 8 13.431 -3.691 -3.662 1.00 3.11 C ATOM 114 CD1 ILE A 8 11.444 -4.436 -5.970 1.00 52.03 C ATOM 0 H ILE A 8 15.504 -2.929 -6.934 1.00 32.32 H new ATOM 0 HA ILE A 8 15.853 -4.256 -4.394 1.00 14.10 H new ATOM 0 HB ILE A 8 13.599 -5.498 -4.781 1.00 51.42 H new ATOM 0 HG12 ILE A 8 12.890 -2.877 -6.134 1.00 65.30 H new ATOM 0 HG13 ILE A 8 13.289 -4.326 -7.035 1.00 65.30 H new ATOM 0 HG21 ILE A 8 12.380 -3.847 -3.420 1.00 3.11 H new ATOM 0 HG22 ILE A 8 14.050 -4.067 -2.848 1.00 3.11 H new ATOM 0 HG23 ILE A 8 13.617 -2.626 -3.798 1.00 3.11 H new ATOM 0 HD11 ILE A 8 10.866 -4.068 -6.818 1.00 52.03 H new ATOM 0 HD12 ILE A 8 11.418 -5.526 -5.959 1.00 52.03 H new ATOM 0 HD13 ILE A 8 11.014 -4.054 -5.044 1.00 52.03 H new ATOM 126 N PHE A 9 15.555 -6.587 -5.773 1.00 54.45 N ATOM 127 CA PHE A 9 15.942 -7.749 -6.564 1.00 62.33 C ATOM 128 C PHE A 9 14.820 -8.162 -7.511 1.00 35.02 C ATOM 129 O PHE A 9 13.648 -7.865 -7.272 1.00 42.42 O ATOM 130 CB PHE A 9 16.306 -8.919 -5.646 1.00 13.11 C ATOM 131 CG PHE A 9 17.770 -9.252 -5.651 1.00 42.41 C ATOM 132 CD1 PHE A 9 18.337 -9.930 -6.718 1.00 75.14 C ATOM 133 CD2 PHE A 9 18.580 -8.887 -4.588 1.00 63.22 C ATOM 134 CE1 PHE A 9 19.684 -10.237 -6.727 1.00 31.44 C ATOM 135 CE2 PHE A 9 19.928 -9.191 -4.591 1.00 23.30 C ATOM 136 CZ PHE A 9 20.481 -9.869 -5.661 1.00 15.22 C ATOM 0 H PHE A 9 15.169 -6.810 -4.856 1.00 54.45 H new ATOM 0 HA PHE A 9 16.814 -7.477 -7.159 1.00 62.33 H new ATOM 0 HB2 PHE A 9 15.999 -8.680 -4.628 1.00 13.11 H new ATOM 0 HB3 PHE A 9 15.740 -9.799 -5.951 1.00 13.11 H new ATOM 0 HD1 PHE A 9 17.718 -10.222 -7.553 1.00 75.14 H new ATOM 0 HD2 PHE A 9 18.153 -8.359 -3.748 1.00 63.22 H new ATOM 0 HE1 PHE A 9 20.113 -10.764 -7.566 1.00 31.44 H new ATOM 0 HE2 PHE A 9 20.549 -8.899 -3.757 1.00 23.30 H new ATOM 0 HZ PHE A 9 21.534 -10.110 -5.663 1.00 15.22 H new ATOM 146 N CYS A 10 15.184 -8.849 -8.589 1.00 32.41 N ATOM 147 CA CYS A 10 14.210 -9.302 -9.574 1.00 73.31 C ATOM 148 C CYS A 10 14.823 -10.343 -10.506 1.00 11.12 C ATOM 149 O CYS A 10 15.967 -10.208 -10.939 1.00 44.32 O ATOM 150 CB CYS A 10 13.687 -8.117 -10.388 1.00 0.12 C ATOM 151 SG CYS A 10 14.886 -6.759 -10.576 1.00 0.51 S ATOM 0 H CYS A 10 16.148 -9.104 -8.802 1.00 32.41 H new ATOM 0 HA CYS A 10 13.378 -9.762 -9.041 1.00 73.31 H new ATOM 0 HB2 CYS A 10 13.395 -8.470 -11.377 1.00 0.12 H new ATOM 0 HB3 CYS A 10 12.787 -7.730 -9.910 1.00 0.12 H new ATOM 156 N CYS A 11 14.054 -11.382 -10.812 1.00 34.34 N ATOM 157 CA CYS A 11 14.519 -12.446 -11.692 1.00 63.50 C ATOM 158 C CYS A 11 14.104 -12.178 -13.136 1.00 62.31 C ATOM 159 O CYS A 11 13.068 -12.658 -13.595 1.00 5.21 O ATOM 160 CB CYS A 11 13.964 -13.797 -11.233 1.00 14.42 C ATOM 161 SG CYS A 11 14.735 -14.439 -9.713 1.00 65.41 S ATOM 0 H CYS A 11 13.104 -11.510 -10.463 1.00 34.34 H new ATOM 0 HA CYS A 11 15.608 -12.473 -11.644 1.00 63.50 H new ATOM 0 HB2 CYS A 11 12.891 -13.701 -11.070 1.00 14.42 H new ATOM 0 HB3 CYS A 11 14.101 -14.525 -12.033 1.00 14.42 H new ATOM 166 N GLY A 12 14.924 -11.409 -13.848 1.00 54.11 N ATOM 167 CA GLY A 12 14.625 -11.091 -15.232 1.00 30.04 C ATOM 168 C GLY A 12 14.434 -9.604 -15.456 1.00 74.31 C ATOM 169 O GLY A 12 13.529 -9.189 -16.182 1.00 24.11 O ATOM 0 H GLY A 12 15.788 -11.002 -13.491 1.00 54.11 H new ATOM 0 HA2 GLY A 12 15.435 -11.450 -15.867 1.00 30.04 H new ATOM 0 HA3 GLY A 12 13.722 -11.620 -15.536 1.00 30.04 H new ATOM 173 N CYS A 13 15.284 -8.798 -14.830 1.00 4.33 N ATOM 174 CA CYS A 13 15.203 -7.349 -14.962 1.00 45.32 C ATOM 175 C CYS A 13 16.576 -6.753 -15.262 1.00 2.24 C ATOM 176 O CYS A 13 17.602 -7.411 -15.089 1.00 21.21 O ATOM 177 CB CYS A 13 14.634 -6.729 -13.684 1.00 74.22 C ATOM 178 SG CYS A 13 15.784 -6.751 -12.272 1.00 32.04 S ATOM 0 H CYS A 13 16.038 -9.124 -14.225 1.00 4.33 H new ATOM 0 HA CYS A 13 14.537 -7.122 -15.795 1.00 45.32 H new ATOM 0 HB2 CYS A 13 14.347 -5.698 -13.890 1.00 74.22 H new ATOM 0 HB3 CYS A 13 13.725 -7.263 -13.407 1.00 74.22 H new ATOM 183 N CYS A 14 16.587 -5.501 -15.709 1.00 24.10 N ATOM 184 CA CYS A 14 17.833 -4.815 -16.032 1.00 75.12 C ATOM 185 C CYS A 14 18.858 -5.790 -16.604 1.00 4.20 C ATOM 186 O CYS A 14 20.025 -5.780 -16.213 1.00 30.14 O ATOM 187 CB CYS A 14 18.401 -4.132 -14.786 1.00 70.25 C ATOM 188 SG CYS A 14 18.864 -5.284 -13.453 1.00 72.34 S ATOM 0 H CYS A 14 15.747 -4.941 -15.856 1.00 24.10 H new ATOM 0 HA CYS A 14 17.618 -4.058 -16.786 1.00 75.12 H new ATOM 0 HB2 CYS A 14 19.278 -3.551 -15.071 1.00 70.25 H new ATOM 0 HB3 CYS A 14 17.663 -3.427 -14.403 1.00 70.25 H new ATOM 193 N HIS A 15 18.413 -6.629 -17.534 1.00 63.12 N ATOM 194 CA HIS A 15 19.292 -7.610 -18.161 1.00 65.11 C ATOM 195 C HIS A 15 19.868 -8.568 -17.122 1.00 53.33 C ATOM 196 O HIS A 15 21.035 -8.461 -16.745 1.00 12.34 O ATOM 197 CB HIS A 15 20.427 -6.907 -18.906 1.00 50.43 C ATOM 198 CG HIS A 15 20.991 -7.711 -20.037 1.00 53.12 C ATOM 199 ND1 HIS A 15 22.340 -7.780 -20.312 1.00 70.24 N ATOM 200 CD2 HIS A 15 20.379 -8.484 -20.964 1.00 63.01 C ATOM 201 CE1 HIS A 15 22.534 -8.561 -21.360 1.00 1.40 C ATOM 202 NE2 HIS A 15 21.361 -9.001 -21.775 1.00 15.24 N ATOM 0 H HIS A 15 17.450 -6.649 -17.870 1.00 63.12 H new ATOM 0 HA HIS A 15 18.701 -8.186 -18.873 1.00 65.11 H new ATOM 0 HB2 HIS A 15 20.061 -5.956 -19.294 1.00 50.43 H new ATOM 0 HB3 HIS A 15 21.226 -6.677 -18.201 1.00 50.43 H new ATOM 0 HD2 HIS A 15 19.317 -8.662 -21.050 1.00 63.01 H new ATOM 0 HE1 HIS A 15 23.490 -8.799 -21.802 1.00 1.40 H new ATOM 0 HE2 HIS A 15 21.208 -9.623 -22.568 1.00 15.24 H new ATOM 210 N ARG A 16 19.041 -9.502 -16.664 1.00 32.22 N ATOM 211 CA ARG A 16 19.467 -10.476 -15.667 1.00 71.12 C ATOM 212 C ARG A 16 18.425 -11.579 -15.504 1.00 61.24 C ATOM 213 O ARG A 16 17.623 -11.556 -14.570 1.00 73.15 O ATOM 214 CB ARG A 16 19.712 -9.789 -14.322 1.00 52.13 C ATOM 215 CG ARG A 16 20.853 -10.398 -13.525 1.00 25.21 C ATOM 216 CD ARG A 16 22.169 -9.687 -13.802 1.00 13.52 C ATOM 217 NE ARG A 16 22.098 -8.264 -13.482 1.00 44.43 N ATOM 218 CZ ARG A 16 22.329 -7.770 -12.270 1.00 60.34 C ATOM 219 NH1 ARG A 16 22.644 -8.581 -11.270 1.00 33.23 N ATOM 220 NH2 ARG A 16 22.246 -6.463 -12.059 1.00 34.04 N ATOM 0 H ARG A 16 18.073 -9.605 -16.967 1.00 32.22 H new ATOM 0 HA ARG A 16 20.398 -10.927 -16.012 1.00 71.12 H new ATOM 0 HB2 ARG A 16 19.924 -8.734 -14.496 1.00 52.13 H new ATOM 0 HB3 ARG A 16 18.799 -9.837 -13.728 1.00 52.13 H new ATOM 0 HG2 ARG A 16 20.625 -10.342 -12.461 1.00 25.21 H new ATOM 0 HG3 ARG A 16 20.949 -11.455 -13.775 1.00 25.21 H new ATOM 0 HD2 ARG A 16 22.963 -10.151 -13.217 1.00 13.52 H new ATOM 0 HD3 ARG A 16 22.434 -9.810 -14.852 1.00 13.52 H new ATOM 0 HE ARG A 16 21.858 -7.613 -14.230 1.00 44.43 H new ATOM 0 HH11 ARG A 16 22.710 -9.586 -11.430 1.00 33.23 H new ATOM 0 HH12 ARG A 16 22.821 -8.200 -10.341 1.00 33.23 H new ATOM 0 HH21 ARG A 16 22.005 -5.837 -12.827 1.00 34.04 H new ATOM 0 HH22 ARG A 16 22.423 -6.084 -11.129 1.00 34.04 H new ATOM 234 N SER A 17 18.442 -12.542 -16.419 1.00 34.41 N ATOM 235 CA SER A 17 17.496 -13.652 -16.381 1.00 11.44 C ATOM 236 C SER A 17 17.501 -14.322 -15.010 1.00 35.03 C ATOM 237 O SER A 17 16.454 -14.492 -14.384 1.00 71.13 O ATOM 238 CB SER A 17 17.835 -14.677 -17.463 1.00 14.01 C ATOM 239 OG SER A 17 16.909 -15.751 -17.456 1.00 50.11 O ATOM 0 H SER A 17 19.101 -12.577 -17.197 1.00 34.41 H new ATOM 0 HA SER A 17 16.499 -13.254 -16.569 1.00 11.44 H new ATOM 0 HB2 SER A 17 17.830 -14.194 -18.440 1.00 14.01 H new ATOM 0 HB3 SER A 17 18.843 -15.060 -17.302 1.00 14.01 H new ATOM 0 HG SER A 17 17.147 -16.392 -18.158 1.00 50.11 H new ATOM 245 N LYS A 18 18.688 -14.700 -14.548 1.00 14.34 N ATOM 246 CA LYS A 18 18.833 -15.351 -13.251 1.00 31.13 C ATOM 247 C LYS A 18 18.114 -14.561 -12.163 1.00 20.05 C ATOM 248 O LYS A 18 16.981 -14.876 -11.797 1.00 62.22 O ATOM 249 CB LYS A 18 20.314 -15.500 -12.894 1.00 52.24 C ATOM 250 CG LYS A 18 20.551 -15.995 -11.478 1.00 64.31 C ATOM 251 CD LYS A 18 21.777 -16.891 -11.399 1.00 42.24 C ATOM 252 CE LYS A 18 21.525 -18.240 -12.055 1.00 51.13 C ATOM 253 NZ LYS A 18 22.401 -19.303 -11.491 1.00 34.23 N ATOM 0 H LYS A 18 19.564 -14.567 -15.053 1.00 14.34 H new ATOM 0 HA LYS A 18 18.381 -16.340 -13.317 1.00 31.13 H new ATOM 0 HB2 LYS A 18 20.780 -16.192 -13.595 1.00 52.24 H new ATOM 0 HB3 LYS A 18 20.808 -14.537 -13.021 1.00 52.24 H new ATOM 0 HG2 LYS A 18 20.678 -15.143 -10.810 1.00 64.31 H new ATOM 0 HG3 LYS A 18 19.675 -16.544 -11.132 1.00 64.31 H new ATOM 0 HD2 LYS A 18 22.620 -16.400 -11.886 1.00 42.24 H new ATOM 0 HD3 LYS A 18 22.054 -17.039 -10.355 1.00 42.24 H new ATOM 0 HE2 LYS A 18 20.480 -18.520 -11.919 1.00 51.13 H new ATOM 0 HE3 LYS A 18 21.697 -18.160 -13.128 1.00 51.13 H new ATOM 0 HZ1 LYS A 18 22.199 -20.207 -11.964 1.00 34.23 H new ATOM 0 HZ2 LYS A 18 23.398 -19.048 -11.643 1.00 34.23 H new ATOM 0 HZ3 LYS A 18 22.219 -19.398 -10.471 1.00 34.23 H new ATOM 267 N CYS A 19 18.778 -13.531 -11.648 1.00 24.41 N ATOM 268 CA CYS A 19 18.203 -12.694 -10.602 1.00 21.34 C ATOM 269 C CYS A 19 19.198 -11.630 -10.148 1.00 44.41 C ATOM 270 O CYS A 19 20.255 -11.944 -9.603 1.00 52.05 O ATOM 271 CB CYS A 19 17.779 -13.553 -9.409 1.00 5.32 C ATOM 272 SG CYS A 19 16.061 -13.281 -8.870 1.00 1.15 S ATOM 0 H CYS A 19 19.716 -13.256 -11.939 1.00 24.41 H new ATOM 0 HA CYS A 19 17.326 -12.194 -11.012 1.00 21.34 H new ATOM 0 HB2 CYS A 19 17.905 -14.604 -9.669 1.00 5.32 H new ATOM 0 HB3 CYS A 19 18.447 -13.349 -8.572 1.00 5.32 H new ATOM 277 N GLY A 20 18.850 -10.367 -10.377 1.00 41.25 N ATOM 278 CA GLY A 20 19.722 -9.275 -9.987 1.00 31.13 C ATOM 279 C GLY A 20 18.969 -8.141 -9.319 1.00 23.51 C ATOM 280 O GLY A 20 17.739 -8.130 -9.304 1.00 32.22 O ATOM 0 H GLY A 20 17.980 -10.081 -10.826 1.00 41.25 H new ATOM 0 HA2 GLY A 20 20.486 -9.650 -9.306 1.00 31.13 H new ATOM 0 HA3 GLY A 20 20.239 -8.894 -10.868 1.00 31.13 H new ATOM 284 N MET A 21 19.709 -7.188 -8.764 1.00 52.41 N ATOM 285 CA MET A 21 19.102 -6.045 -8.091 1.00 50.41 C ATOM 286 C MET A 21 19.319 -4.764 -8.891 1.00 33.24 C ATOM 287 O MET A 21 20.446 -4.433 -9.258 1.00 63.11 O ATOM 288 CB MET A 21 19.684 -5.886 -6.684 1.00 73.32 C ATOM 289 CG MET A 21 18.939 -4.875 -5.830 1.00 11.54 C ATOM 290 SD MET A 21 20.027 -3.986 -4.699 1.00 50.01 S ATOM 291 CE MET A 21 18.857 -2.899 -3.887 1.00 21.35 C ATOM 0 H MET A 21 20.729 -7.184 -8.767 1.00 52.41 H new ATOM 0 HA MET A 21 18.030 -6.228 -8.015 1.00 50.41 H new ATOM 0 HB2 MET A 21 19.670 -6.854 -6.182 1.00 73.32 H new ATOM 0 HB3 MET A 21 20.728 -5.583 -6.764 1.00 73.32 H new ATOM 0 HG2 MET A 21 18.433 -4.160 -6.479 1.00 11.54 H new ATOM 0 HG3 MET A 21 18.167 -5.388 -5.257 1.00 11.54 H new ATOM 0 HE1 MET A 21 19.217 -1.872 -3.941 1.00 21.35 H new ATOM 0 HE2 MET A 21 17.889 -2.971 -4.383 1.00 21.35 H new ATOM 0 HE3 MET A 21 18.752 -3.193 -2.843 1.00 21.35 H new ATOM 301 N CYS A 22 18.232 -4.048 -9.158 1.00 1.31 N ATOM 302 CA CYS A 22 18.303 -2.805 -9.915 1.00 53.33 C ATOM 303 C CYS A 22 17.210 -1.835 -9.473 1.00 33.11 C ATOM 304 O CYS A 22 16.303 -2.204 -8.725 1.00 42.53 O ATOM 305 CB CYS A 22 18.172 -3.086 -11.413 1.00 30.51 C ATOM 306 SG CYS A 22 19.672 -3.792 -12.170 1.00 1.24 S ATOM 0 H CYS A 22 17.291 -4.308 -8.861 1.00 1.31 H new ATOM 0 HA CYS A 22 19.273 -2.347 -9.721 1.00 53.33 H new ATOM 0 HB2 CYS A 22 17.340 -3.772 -11.572 1.00 30.51 H new ATOM 0 HB3 CYS A 22 17.922 -2.157 -11.926 1.00 30.51 H new ATOM 311 N CYS A 23 17.303 -0.595 -9.939 1.00 13.22 N ATOM 312 CA CYS A 23 16.323 0.428 -9.593 1.00 2.43 C ATOM 313 C CYS A 23 15.350 0.662 -10.744 1.00 53.44 C ATOM 314 O CYS A 23 15.720 0.563 -11.914 1.00 50.32 O ATOM 315 CB CYS A 23 17.028 1.738 -9.232 1.00 21.11 C ATOM 316 SG CYS A 23 18.443 1.534 -8.102 1.00 32.23 S ATOM 0 H CYS A 23 18.047 -0.273 -10.558 1.00 13.22 H new ATOM 0 HA CYS A 23 15.758 0.077 -8.730 1.00 2.43 H new ATOM 0 HB2 CYS A 23 17.374 2.216 -10.148 1.00 21.11 H new ATOM 0 HB3 CYS A 23 16.305 2.413 -8.774 1.00 21.11 H new ATOM 321 N LYS A 24 14.104 0.974 -10.405 1.00 11.34 N ATOM 322 CA LYS A 24 13.077 1.225 -11.409 1.00 41.13 C ATOM 323 C LYS A 24 13.467 2.394 -12.307 1.00 3.31 C ATOM 324 O LYS A 24 12.923 2.562 -13.399 1.00 23.21 O ATOM 325 CB LYS A 24 11.734 1.512 -10.734 1.00 13.34 C ATOM 326 CG LYS A 24 10.547 0.895 -11.453 1.00 42.12 C ATOM 327 CD LYS A 24 10.425 -0.590 -11.155 1.00 33.32 C ATOM 328 CE LYS A 24 9.816 -0.835 -9.783 1.00 62.23 C ATOM 329 NZ LYS A 24 9.941 -2.260 -9.367 1.00 55.34 N ATOM 0 H LYS A 24 13.781 1.059 -9.441 1.00 11.34 H new ATOM 0 HA LYS A 24 12.983 0.332 -12.027 1.00 41.13 H new ATOM 0 HB2 LYS A 24 11.764 1.137 -9.711 1.00 13.34 H new ATOM 0 HB3 LYS A 24 11.591 2.591 -10.674 1.00 13.34 H new ATOM 0 HG2 LYS A 24 9.632 1.404 -11.150 1.00 42.12 H new ATOM 0 HG3 LYS A 24 10.654 1.044 -12.527 1.00 42.12 H new ATOM 0 HD2 LYS A 24 9.809 -1.066 -11.918 1.00 33.32 H new ATOM 0 HD3 LYS A 24 11.410 -1.054 -11.205 1.00 33.32 H new ATOM 0 HE2 LYS A 24 10.308 -0.198 -9.048 1.00 62.23 H new ATOM 0 HE3 LYS A 24 8.764 -0.552 -9.797 1.00 62.23 H new ATOM 0 HZ1 LYS A 24 9.514 -2.386 -8.427 1.00 55.34 H new ATOM 0 HZ2 LYS A 24 9.450 -2.867 -10.054 1.00 55.34 H new ATOM 0 HZ3 LYS A 24 10.946 -2.524 -9.329 1.00 55.34 H new ATOM 343 N THR A 25 14.414 3.203 -11.840 1.00 34.43 N ATOM 344 CA THR A 25 14.877 4.356 -12.600 1.00 52.41 C ATOM 345 C THR A 25 13.720 5.044 -13.317 1.00 33.33 C ATOM 346 O THR A 25 13.026 5.880 -12.738 1.00 31.22 O ATOM 347 CB THR A 25 15.943 3.955 -13.637 1.00 12.12 C ATOM 348 OG1 THR A 25 16.538 5.126 -14.206 1.00 54.21 O ATOM 349 CG2 THR A 25 15.331 3.104 -14.740 1.00 21.11 C ATOM 0 H THR A 25 14.875 3.080 -10.938 1.00 34.43 H new ATOM 0 HA THR A 25 15.320 5.048 -11.884 1.00 52.41 H new ATOM 0 HB THR A 25 16.709 3.369 -13.130 1.00 12.12 H new ATOM 0 HG1 THR A 25 17.216 4.862 -14.863 1.00 54.21 H new ATOM 0 HG21 THR A 25 16.102 2.833 -15.461 1.00 21.11 H new ATOM 0 HG22 THR A 25 14.905 2.199 -14.307 1.00 21.11 H new ATOM 0 HG23 THR A 25 14.547 3.670 -15.243 1.00 21.11 H new TER 357 THR A 25