USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=4 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+ 150:sc= 0.555 (180deg=0.184) USER MOD Single : A 2 THR OG1 : rot 170:sc= -0.154 USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.13 X(o=-0.13,f=-0.018) 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 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -40:sc= 0.674 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.932 0.264 -1.840 1.00 64.52 N ATOM 2 CA ASP A 1 2.051 1.389 -0.921 1.00 33.05 C ATOM 3 C ASP A 1 3.515 1.754 -0.694 1.00 43.11 C ATOM 4 O ASP A 1 3.980 1.825 0.444 1.00 23.44 O ATOM 5 CB ASP A 1 1.383 1.058 0.415 1.00 75.52 C ATOM 6 CG ASP A 1 -0.106 0.810 0.270 1.00 33.34 C ATOM 7 OD1 ASP A 1 -0.481 -0.180 -0.391 1.00 71.51 O ATOM 8 OD2 ASP A 1 -0.896 1.606 0.820 1.00 21.11 O ATOM 0 H1 ASP A 1 1.077 -0.282 -1.611 1.00 64.52 H new ATOM 0 H2 ASP A 1 1.866 0.618 -2.816 1.00 64.52 H new ATOM 0 H3 ASP A 1 2.768 -0.348 -1.750 1.00 64.52 H new ATOM 0 HA ASP A 1 1.547 2.245 -1.369 1.00 33.05 H new ATOM 0 HB2 ASP A 1 1.856 0.175 0.846 1.00 75.52 H new ATOM 0 HB3 ASP A 1 1.546 1.879 1.113 1.00 75.52 H new ATOM 13 N THR A 2 4.238 1.984 -1.786 1.00 23.21 N ATOM 14 CA THR A 2 5.649 2.339 -1.707 1.00 5.21 C ATOM 15 C THR A 2 5.987 3.469 -2.672 1.00 72.13 C ATOM 16 O THR A 2 5.287 3.683 -3.663 1.00 23.34 O ATOM 17 CB THR A 2 6.551 1.129 -2.015 1.00 65.23 C ATOM 18 OG1 THR A 2 7.916 1.549 -2.121 1.00 42.15 O ATOM 19 CG2 THR A 2 6.122 0.449 -3.306 1.00 41.13 C ATOM 0 H THR A 2 3.869 1.931 -2.735 1.00 23.21 H new ATOM 0 HA THR A 2 5.834 2.670 -0.685 1.00 5.21 H new ATOM 0 HB THR A 2 6.454 0.415 -1.197 1.00 65.23 H new ATOM 0 HG1 THR A 2 8.499 0.762 -2.156 1.00 42.15 H new ATOM 0 HG21 THR A 2 6.774 -0.402 -3.503 1.00 41.13 H new ATOM 0 HG22 THR A 2 5.093 0.104 -3.211 1.00 41.13 H new ATOM 0 HG23 THR A 2 6.192 1.158 -4.131 1.00 41.13 H new ATOM 27 N HIS A 3 7.064 4.190 -2.380 1.00 25.53 N ATOM 28 CA HIS A 3 7.496 5.298 -3.224 1.00 52.01 C ATOM 29 C HIS A 3 8.293 4.790 -4.422 1.00 51.33 C ATOM 30 O HIS A 3 8.345 3.587 -4.681 1.00 41.21 O ATOM 31 CB HIS A 3 8.341 6.283 -2.416 1.00 42.04 C ATOM 32 CG HIS A 3 7.678 6.750 -1.157 1.00 33.45 C ATOM 33 ND1 HIS A 3 6.554 7.549 -1.150 1.00 32.12 N ATOM 34 CD2 HIS A 3 7.984 6.523 0.142 1.00 44.12 C ATOM 35 CE1 HIS A 3 6.199 7.794 0.099 1.00 42.24 C ATOM 36 NE2 HIS A 3 7.051 7.183 0.902 1.00 12.13 N ATOM 0 H HIS A 3 7.654 4.027 -1.564 1.00 25.53 H new ATOM 0 HA HIS A 3 6.607 5.810 -3.592 1.00 52.01 H new ATOM 0 HB2 HIS A 3 9.291 5.812 -2.163 1.00 42.04 H new ATOM 0 HB3 HIS A 3 8.570 7.148 -3.038 1.00 42.04 H new ATOM 0 HD2 HIS A 3 8.809 5.932 0.512 1.00 44.12 H new ATOM 0 HE1 HIS A 3 5.355 8.392 0.410 1.00 42.24 H new ATOM 0 HE2 HIS A 3 7.021 7.199 1.921 1.00 12.13 H new ATOM 44 N PHE A 4 8.911 5.714 -5.151 1.00 15.11 N ATOM 45 CA PHE A 4 9.703 5.360 -6.322 1.00 51.10 C ATOM 46 C PHE A 4 10.467 6.571 -6.849 1.00 61.10 C ATOM 47 O PHE A 4 10.122 7.722 -6.575 1.00 64.30 O ATOM 48 CB PHE A 4 8.801 4.794 -7.422 1.00 14.24 C ATOM 49 CG PHE A 4 7.443 5.434 -7.472 1.00 13.22 C ATOM 50 CD1 PHE A 4 7.292 6.734 -7.926 1.00 12.22 C ATOM 51 CD2 PHE A 4 6.318 4.735 -7.064 1.00 41.41 C ATOM 52 CE1 PHE A 4 6.043 7.326 -7.973 1.00 43.43 C ATOM 53 CE2 PHE A 4 5.067 5.322 -7.110 1.00 25.03 C ATOM 54 CZ PHE A 4 4.930 6.619 -7.563 1.00 71.02 C ATOM 0 H PHE A 4 8.878 6.714 -4.951 1.00 15.11 H new ATOM 0 HA PHE A 4 10.424 4.599 -6.025 1.00 51.10 H new ATOM 0 HB2 PHE A 4 9.292 4.925 -8.386 1.00 14.24 H new ATOM 0 HB3 PHE A 4 8.683 3.721 -7.268 1.00 14.24 H new ATOM 0 HD1 PHE A 4 8.159 7.292 -8.247 1.00 12.22 H new ATOM 0 HD2 PHE A 4 6.420 3.721 -6.706 1.00 41.41 H new ATOM 0 HE1 PHE A 4 5.938 8.340 -8.330 1.00 43.43 H new ATOM 0 HE2 PHE A 4 4.197 4.766 -6.792 1.00 25.03 H new ATOM 0 HZ PHE A 4 3.954 7.080 -7.597 1.00 71.02 H new ATOM 64 N PRO A 5 11.531 6.309 -7.622 1.00 55.34 N ATOM 65 CA PRO A 5 11.951 4.944 -7.954 1.00 13.02 C ATOM 66 C PRO A 5 12.522 4.204 -6.748 1.00 74.21 C ATOM 67 O PRO A 5 12.706 4.788 -5.681 1.00 1.02 O ATOM 68 CB PRO A 5 13.035 5.155 -9.014 1.00 0.20 C ATOM 69 CG PRO A 5 13.568 6.520 -8.745 1.00 63.44 C ATOM 70 CD PRO A 5 12.406 7.324 -8.232 1.00 1.14 C ATOM 0 HA PRO A 5 11.116 4.332 -8.294 1.00 13.02 H new ATOM 0 HB2 PRO A 5 13.818 4.401 -8.934 1.00 0.20 H new ATOM 0 HB3 PRO A 5 12.624 5.082 -10.021 1.00 0.20 H new ATOM 0 HG2 PRO A 5 14.374 6.487 -8.012 1.00 63.44 H new ATOM 0 HG3 PRO A 5 13.980 6.964 -9.651 1.00 63.44 H new ATOM 0 HD2 PRO A 5 12.724 8.070 -7.504 1.00 1.14 H new ATOM 0 HD3 PRO A 5 11.901 7.859 -9.037 1.00 1.14 H new ATOM 78 N ILE A 6 12.799 2.918 -6.927 1.00 73.54 N ATOM 79 CA ILE A 6 13.349 2.098 -5.855 1.00 3.43 C ATOM 80 C ILE A 6 14.203 0.964 -6.411 1.00 73.41 C ATOM 81 O ILE A 6 13.999 0.516 -7.540 1.00 61.21 O ATOM 82 CB ILE A 6 12.237 1.503 -4.972 1.00 53.34 C ATOM 83 CG1 ILE A 6 10.883 1.612 -5.678 1.00 42.20 C ATOM 84 CG2 ILE A 6 12.194 2.209 -3.624 1.00 63.34 C ATOM 85 CD1 ILE A 6 9.796 0.785 -5.030 1.00 34.44 C ATOM 0 H ILE A 6 12.652 2.420 -7.805 1.00 73.54 H new ATOM 0 HA ILE A 6 13.972 2.754 -5.247 1.00 3.43 H new ATOM 0 HB ILE A 6 12.455 0.449 -4.801 1.00 53.34 H new ATOM 0 HG12 ILE A 6 10.573 2.657 -5.693 1.00 42.20 H new ATOM 0 HG13 ILE A 6 10.997 1.298 -6.716 1.00 42.20 H new ATOM 0 HG21 ILE A 6 11.403 1.777 -3.012 1.00 63.34 H new ATOM 0 HG22 ILE A 6 13.152 2.086 -3.118 1.00 63.34 H new ATOM 0 HG23 ILE A 6 11.997 3.270 -3.775 1.00 63.34 H new ATOM 0 HD11 ILE A 6 8.865 0.911 -5.583 1.00 34.44 H new ATOM 0 HD12 ILE A 6 10.084 -0.266 -5.039 1.00 34.44 H new ATOM 0 HD13 ILE A 6 9.654 1.113 -4.000 1.00 34.44 H new ATOM 97 N CYS A 7 15.158 0.502 -5.611 1.00 53.23 N ATOM 98 CA CYS A 7 16.041 -0.582 -6.022 1.00 65.21 C ATOM 99 C CYS A 7 15.732 -1.860 -5.247 1.00 64.03 C ATOM 100 O CYS A 7 15.687 -1.856 -4.016 1.00 55.54 O ATOM 101 CB CYS A 7 17.504 -0.184 -5.808 1.00 62.43 C ATOM 102 SG CYS A 7 18.562 -0.431 -7.270 1.00 43.24 S ATOM 0 H CYS A 7 15.340 0.862 -4.674 1.00 53.23 H new ATOM 0 HA CYS A 7 15.873 -0.772 -7.082 1.00 65.21 H new ATOM 0 HB2 CYS A 7 17.545 0.865 -5.516 1.00 62.43 H new ATOM 0 HB3 CYS A 7 17.909 -0.762 -4.978 1.00 62.43 H new ATOM 107 N ILE A 8 15.522 -2.950 -5.976 1.00 74.30 N ATOM 108 CA ILE A 8 15.219 -4.235 -5.357 1.00 74.42 C ATOM 109 C ILE A 8 15.647 -5.392 -6.254 1.00 53.21 C ATOM 110 O ILE A 8 16.034 -5.189 -7.405 1.00 73.11 O ATOM 111 CB ILE A 8 13.716 -4.370 -5.048 1.00 40.00 C ATOM 112 CG1 ILE A 8 12.883 -3.948 -6.260 1.00 61.14 C ATOM 113 CG2 ILE A 8 13.349 -3.535 -3.830 1.00 51.21 C ATOM 114 CD1 ILE A 8 11.448 -4.424 -6.204 1.00 5.33 C ATOM 0 H ILE A 8 15.556 -2.970 -6.995 1.00 74.30 H new ATOM 0 HA ILE A 8 15.780 -4.275 -4.423 1.00 74.42 H new ATOM 0 HB ILE A 8 13.498 -5.415 -4.828 1.00 40.00 H new ATOM 0 HG12 ILE A 8 12.894 -2.861 -6.337 1.00 61.14 H new ATOM 0 HG13 ILE A 8 13.351 -4.336 -7.165 1.00 61.14 H new ATOM 0 HG21 ILE A 8 12.284 -3.641 -3.624 1.00 51.21 H new ATOM 0 HG22 ILE A 8 13.921 -3.878 -2.968 1.00 51.21 H new ATOM 0 HG23 ILE A 8 13.579 -2.487 -4.024 1.00 51.21 H new ATOM 0 HD11 ILE A 8 10.918 -4.088 -7.095 1.00 5.33 H new ATOM 0 HD12 ILE A 8 11.427 -5.513 -6.158 1.00 5.33 H new ATOM 0 HD13 ILE A 8 10.963 -4.015 -5.318 1.00 5.33 H new ATOM 126 N PHE A 9 15.573 -6.607 -5.720 1.00 3.54 N ATOM 127 CA PHE A 9 15.952 -7.796 -6.471 1.00 63.33 C ATOM 128 C PHE A 9 14.811 -8.259 -7.372 1.00 54.43 C ATOM 129 O PHE A 9 13.639 -8.007 -7.087 1.00 22.01 O ATOM 130 CB PHE A 9 16.351 -8.923 -5.516 1.00 73.25 C ATOM 131 CG PHE A 9 17.811 -9.271 -5.576 1.00 21.04 C ATOM 132 CD1 PHE A 9 18.725 -8.619 -4.764 1.00 62.20 C ATOM 133 CD2 PHE A 9 18.270 -10.250 -6.443 1.00 15.24 C ATOM 134 CE1 PHE A 9 20.070 -8.936 -4.817 1.00 72.43 C ATOM 135 CE2 PHE A 9 19.612 -10.572 -6.499 1.00 5.21 C ATOM 136 CZ PHE A 9 20.513 -9.915 -5.685 1.00 0.32 C ATOM 0 H PHE A 9 15.254 -6.793 -4.769 1.00 3.54 H new ATOM 0 HA PHE A 9 16.806 -7.540 -7.099 1.00 63.33 H new ATOM 0 HB2 PHE A 9 16.097 -8.632 -4.497 1.00 73.25 H new ATOM 0 HB3 PHE A 9 15.764 -9.811 -5.750 1.00 73.25 H new ATOM 0 HD1 PHE A 9 18.383 -7.855 -4.082 1.00 62.20 H new ATOM 0 HD2 PHE A 9 17.570 -10.767 -7.082 1.00 15.24 H new ATOM 0 HE1 PHE A 9 20.773 -8.419 -4.181 1.00 72.43 H new ATOM 0 HE2 PHE A 9 19.956 -11.337 -7.179 1.00 5.21 H new ATOM 0 HZ PHE A 9 21.563 -10.166 -5.727 1.00 0.32 H new ATOM 146 N CYS A 10 15.159 -8.934 -8.461 1.00 63.31 N ATOM 147 CA CYS A 10 14.166 -9.431 -9.405 1.00 1.31 C ATOM 148 C CYS A 10 14.791 -10.428 -10.378 1.00 32.24 C ATOM 149 O CYS A 10 15.935 -10.265 -10.802 1.00 13.31 O ATOM 150 CB CYS A 10 13.542 -8.268 -10.180 1.00 24.53 C ATOM 151 SG CYS A 10 14.682 -6.880 -10.484 1.00 64.33 S ATOM 0 H CYS A 10 16.124 -9.150 -8.712 1.00 63.31 H new ATOM 0 HA CYS A 10 13.387 -9.942 -8.839 1.00 1.31 H new ATOM 0 HB2 CYS A 10 13.175 -8.639 -11.137 1.00 24.53 H new ATOM 0 HB3 CYS A 10 12.677 -7.900 -9.628 1.00 24.53 H new ATOM 156 N CYS A 11 14.030 -11.460 -10.727 1.00 24.21 N ATOM 157 CA CYS A 11 14.507 -12.485 -11.649 1.00 15.43 C ATOM 158 C CYS A 11 14.084 -12.167 -13.080 1.00 50.20 C ATOM 159 O CYS A 11 13.037 -12.619 -13.544 1.00 3.03 O ATOM 160 CB CYS A 11 13.972 -13.857 -11.239 1.00 73.43 C ATOM 161 SG CYS A 11 14.784 -14.565 -9.770 1.00 15.14 S ATOM 0 H CYS A 11 13.080 -11.609 -10.385 1.00 24.21 H new ATOM 0 HA CYS A 11 15.596 -12.500 -11.606 1.00 15.43 H new ATOM 0 HB2 CYS A 11 12.903 -13.775 -11.045 1.00 73.43 H new ATOM 0 HB3 CYS A 11 14.092 -14.546 -12.075 1.00 73.43 H new ATOM 166 N GLY A 12 14.906 -11.386 -13.775 1.00 74.23 N ATOM 167 CA GLY A 12 14.600 -11.022 -15.147 1.00 12.43 C ATOM 168 C GLY A 12 14.400 -9.529 -15.319 1.00 21.51 C ATOM 169 O GLY A 12 13.416 -9.092 -15.915 1.00 54.13 O ATOM 0 H GLY A 12 15.778 -10.999 -13.413 1.00 74.23 H new ATOM 0 HA2 GLY A 12 15.409 -11.355 -15.797 1.00 12.43 H new ATOM 0 HA3 GLY A 12 13.699 -11.546 -15.466 1.00 12.43 H new ATOM 173 N CYS A 13 15.335 -8.745 -14.795 1.00 2.15 N ATOM 174 CA CYS A 13 15.258 -7.292 -14.891 1.00 51.52 C ATOM 175 C CYS A 13 16.625 -6.693 -15.205 1.00 65.20 C ATOM 176 O CYS A 13 17.655 -7.350 -15.044 1.00 71.41 O ATOM 177 CB CYS A 13 14.718 -6.702 -13.587 1.00 40.21 C ATOM 178 SG CYS A 13 15.707 -7.121 -12.115 1.00 75.04 S ATOM 0 H CYS A 13 16.156 -9.091 -14.299 1.00 2.15 H new ATOM 0 HA CYS A 13 14.577 -7.043 -15.705 1.00 51.52 H new ATOM 0 HB2 CYS A 13 14.671 -5.617 -13.683 1.00 40.21 H new ATOM 0 HB3 CYS A 13 13.697 -7.053 -13.437 1.00 40.21 H new ATOM 183 N CYS A 14 16.630 -5.444 -15.655 1.00 14.52 N ATOM 184 CA CYS A 14 17.869 -4.755 -15.992 1.00 60.23 C ATOM 185 C CYS A 14 18.874 -5.719 -16.617 1.00 52.24 C ATOM 186 O CYS A 14 20.063 -5.686 -16.299 1.00 33.21 O ATOM 187 CB CYS A 14 18.474 -4.109 -14.744 1.00 41.13 C ATOM 188 SG CYS A 14 19.075 -5.303 -13.506 1.00 61.44 S ATOM 0 H CYS A 14 15.787 -4.887 -15.795 1.00 14.52 H new ATOM 0 HA CYS A 14 17.637 -3.977 -16.719 1.00 60.23 H new ATOM 0 HB2 CYS A 14 19.301 -3.467 -15.045 1.00 41.13 H new ATOM 0 HB3 CYS A 14 17.725 -3.467 -14.280 1.00 41.13 H new ATOM 193 N HIS A 15 18.387 -6.576 -17.510 1.00 1.14 N ATOM 194 CA HIS A 15 19.241 -7.548 -18.181 1.00 22.24 C ATOM 195 C HIS A 15 19.822 -8.543 -17.180 1.00 63.01 C ATOM 196 O HIS A 15 21.040 -8.640 -17.022 1.00 62.03 O ATOM 197 CB HIS A 15 20.371 -6.838 -18.926 1.00 32.00 C ATOM 198 CG HIS A 15 20.862 -7.589 -20.125 1.00 43.33 C ATOM 199 ND1 HIS A 15 22.199 -7.711 -20.441 1.00 0.40 N ATOM 200 CD2 HIS A 15 20.187 -8.259 -21.088 1.00 23.41 C ATOM 201 CE1 HIS A 15 22.325 -8.423 -21.546 1.00 61.13 C ATOM 202 NE2 HIS A 15 21.119 -8.768 -21.959 1.00 55.33 N ATOM 0 H HIS A 15 17.406 -6.616 -17.785 1.00 1.14 H new ATOM 0 HA HIS A 15 18.631 -8.096 -18.899 1.00 22.24 H new ATOM 0 HB2 HIS A 15 20.025 -5.853 -19.241 1.00 32.00 H new ATOM 0 HB3 HIS A 15 21.204 -6.679 -18.241 1.00 32.00 H new ATOM 0 HD2 HIS A 15 19.115 -8.372 -21.158 1.00 23.41 H new ATOM 0 HE1 HIS A 15 23.256 -8.680 -22.030 1.00 61.13 H new ATOM 0 HE2 HIS A 15 20.913 -9.322 -22.790 1.00 55.33 H new ATOM 210 N ARG A 16 18.944 -9.278 -16.506 1.00 23.52 N ATOM 211 CA ARG A 16 19.371 -10.263 -15.519 1.00 25.53 C ATOM 212 C ARG A 16 18.368 -11.410 -15.426 1.00 0.10 C ATOM 213 O ARG A 16 17.555 -11.464 -14.504 1.00 12.32 O ATOM 214 CB ARG A 16 19.536 -9.605 -14.148 1.00 1.32 C ATOM 215 CG ARG A 16 20.576 -10.281 -13.269 1.00 1.22 C ATOM 216 CD ARG A 16 21.677 -9.314 -12.863 1.00 52.24 C ATOM 217 NE ARG A 16 22.589 -9.029 -13.968 1.00 54.21 N ATOM 218 CZ ARG A 16 23.478 -9.900 -14.431 1.00 52.11 C ATOM 219 NH1 ARG A 16 23.574 -11.106 -13.887 1.00 41.34 N ATOM 220 NH2 ARG A 16 24.273 -9.567 -15.439 1.00 53.53 N ATOM 0 H ARG A 16 17.933 -9.210 -16.625 1.00 23.52 H new ATOM 0 HA ARG A 16 20.331 -10.667 -15.839 1.00 25.53 H new ATOM 0 HB2 ARG A 16 19.814 -8.560 -14.287 1.00 1.32 H new ATOM 0 HB3 ARG A 16 18.576 -9.614 -13.632 1.00 1.32 H new ATOM 0 HG2 ARG A 16 20.095 -10.681 -12.377 1.00 1.22 H new ATOM 0 HG3 ARG A 16 21.011 -11.126 -13.803 1.00 1.22 H new ATOM 0 HD2 ARG A 16 21.231 -8.384 -12.512 1.00 52.24 H new ATOM 0 HD3 ARG A 16 22.239 -9.734 -12.028 1.00 52.24 H new ATOM 0 HE ARG A 16 22.540 -8.110 -14.408 1.00 54.21 H new ATOM 0 HH11 ARG A 16 22.964 -11.366 -13.112 1.00 41.34 H new ATOM 0 HH12 ARG A 16 24.257 -11.774 -14.244 1.00 41.34 H new ATOM 0 HH21 ARG A 16 24.202 -8.641 -15.860 1.00 53.53 H new ATOM 0 HH22 ARG A 16 24.955 -10.237 -15.793 1.00 53.53 H new ATOM 234 N SER A 17 18.432 -12.323 -16.389 1.00 24.52 N ATOM 235 CA SER A 17 17.527 -13.466 -16.419 1.00 62.32 C ATOM 236 C SER A 17 17.535 -14.201 -15.082 1.00 1.13 C ATOM 237 O SER A 17 16.488 -14.414 -14.471 1.00 73.54 O ATOM 238 CB SER A 17 17.922 -14.427 -17.543 1.00 72.11 C ATOM 239 OG SER A 17 16.963 -15.460 -17.691 1.00 14.12 O ATOM 0 H SER A 17 19.101 -12.294 -17.159 1.00 24.52 H new ATOM 0 HA SER A 17 16.519 -13.095 -16.604 1.00 62.32 H new ATOM 0 HB2 SER A 17 18.016 -13.877 -18.479 1.00 72.11 H new ATOM 0 HB3 SER A 17 18.899 -14.861 -17.328 1.00 72.11 H new ATOM 0 HG SER A 17 17.237 -16.059 -18.416 1.00 14.12 H new ATOM 245 N LYS A 18 18.724 -14.585 -14.632 1.00 64.30 N ATOM 246 CA LYS A 18 18.872 -15.294 -13.366 1.00 72.30 C ATOM 247 C LYS A 18 18.149 -14.559 -12.242 1.00 50.33 C ATOM 248 O LYS A 18 17.022 -14.904 -11.884 1.00 24.30 O ATOM 249 CB LYS A 18 20.353 -15.453 -13.016 1.00 52.54 C ATOM 250 CG LYS A 18 20.593 -16.044 -11.638 1.00 11.13 C ATOM 251 CD LYS A 18 19.891 -17.382 -11.476 1.00 11.32 C ATOM 252 CE LYS A 18 18.806 -17.317 -10.412 1.00 72.12 C ATOM 253 NZ LYS A 18 18.133 -18.633 -10.225 1.00 30.04 N ATOM 0 H LYS A 18 19.601 -14.417 -15.126 1.00 64.30 H new ATOM 0 HA LYS A 18 18.424 -16.281 -13.478 1.00 72.30 H new ATOM 0 HB2 LYS A 18 20.828 -16.090 -13.763 1.00 52.54 H new ATOM 0 HB3 LYS A 18 20.838 -14.478 -13.073 1.00 52.54 H new ATOM 0 HG2 LYS A 18 21.663 -16.172 -11.477 1.00 11.13 H new ATOM 0 HG3 LYS A 18 20.237 -15.350 -10.876 1.00 11.13 H new ATOM 0 HD2 LYS A 18 19.451 -17.681 -12.428 1.00 11.32 H new ATOM 0 HD3 LYS A 18 20.620 -18.146 -11.207 1.00 11.32 H new ATOM 0 HE2 LYS A 18 19.243 -16.995 -9.467 1.00 72.12 H new ATOM 0 HE3 LYS A 18 18.066 -16.567 -10.693 1.00 72.12 H new ATOM 0 HZ1 LYS A 18 17.400 -18.547 -9.492 1.00 30.04 H new ATOM 0 HZ2 LYS A 18 17.694 -18.929 -11.120 1.00 30.04 H new ATOM 0 HZ3 LYS A 18 18.834 -19.343 -9.932 1.00 30.04 H new ATOM 267 N CYS A 19 18.802 -13.541 -11.691 1.00 25.43 N ATOM 268 CA CYS A 19 18.223 -12.755 -10.609 1.00 73.32 C ATOM 269 C CYS A 19 19.208 -11.701 -10.113 1.00 41.13 C ATOM 270 O CYS A 19 20.272 -12.027 -9.590 1.00 73.10 O ATOM 271 CB CYS A 19 17.811 -13.667 -9.452 1.00 21.42 C ATOM 272 SG CYS A 19 16.097 -13.423 -8.885 1.00 61.53 S ATOM 0 H CYS A 19 19.734 -13.241 -11.977 1.00 25.43 H new ATOM 0 HA CYS A 19 17.340 -12.247 -10.996 1.00 73.32 H new ATOM 0 HB2 CYS A 19 17.936 -14.705 -9.760 1.00 21.42 H new ATOM 0 HB3 CYS A 19 18.487 -13.500 -8.613 1.00 21.42 H new ATOM 277 N GLY A 20 18.845 -10.433 -10.283 1.00 15.21 N ATOM 278 CA GLY A 20 19.707 -9.350 -9.849 1.00 15.13 C ATOM 279 C GLY A 20 18.928 -8.186 -9.268 1.00 32.44 C ATOM 280 O GLY A 20 17.698 -8.182 -9.289 1.00 75.24 O ATOM 0 H GLY A 20 17.969 -10.137 -10.714 1.00 15.21 H new ATOM 0 HA2 GLY A 20 20.407 -9.724 -9.102 1.00 15.13 H new ATOM 0 HA3 GLY A 20 20.300 -9.001 -10.694 1.00 15.13 H new ATOM 284 N MET A 21 19.646 -7.198 -8.744 1.00 21.44 N ATOM 285 CA MET A 21 19.014 -6.025 -8.152 1.00 54.43 C ATOM 286 C MET A 21 19.104 -4.827 -9.093 1.00 64.11 C ATOM 287 O MET A 21 20.189 -4.463 -9.548 1.00 54.35 O ATOM 288 CB MET A 21 19.668 -5.686 -6.813 1.00 2.42 C ATOM 289 CG MET A 21 18.944 -4.596 -6.040 1.00 74.10 C ATOM 290 SD MET A 21 18.586 -5.072 -4.338 1.00 42.21 S ATOM 291 CE MET A 21 19.816 -4.114 -3.453 1.00 75.42 C ATOM 0 H MET A 21 20.666 -7.186 -8.717 1.00 21.44 H new ATOM 0 HA MET A 21 17.962 -6.256 -7.985 1.00 54.43 H new ATOM 0 HB2 MET A 21 19.710 -6.587 -6.201 1.00 2.42 H new ATOM 0 HB3 MET A 21 20.697 -5.372 -6.990 1.00 2.42 H new ATOM 0 HG2 MET A 21 19.552 -3.691 -6.040 1.00 74.10 H new ATOM 0 HG3 MET A 21 18.011 -4.353 -6.549 1.00 74.10 H new ATOM 0 HE1 MET A 21 19.722 -4.301 -2.383 1.00 75.42 H new ATOM 0 HE2 MET A 21 20.812 -4.404 -3.786 1.00 75.42 H new ATOM 0 HE3 MET A 21 19.662 -3.053 -3.650 1.00 75.42 H new ATOM 301 N CYS A 22 17.959 -4.219 -9.381 1.00 11.52 N ATOM 302 CA CYS A 22 17.908 -3.063 -10.268 1.00 43.32 C ATOM 303 C CYS A 22 16.993 -1.981 -9.701 1.00 34.51 C ATOM 304 O CYS A 22 16.143 -2.254 -8.852 1.00 73.52 O ATOM 305 CB CYS A 22 17.422 -3.480 -11.658 1.00 23.55 C ATOM 306 SG CYS A 22 17.764 -5.220 -12.072 1.00 65.42 S ATOM 0 H CYS A 22 17.053 -4.508 -9.013 1.00 11.52 H new ATOM 0 HA CYS A 22 18.916 -2.656 -10.350 1.00 43.32 H new ATOM 0 HB2 CYS A 22 16.348 -3.306 -11.723 1.00 23.55 H new ATOM 0 HB3 CYS A 22 17.894 -2.840 -12.404 1.00 23.55 H new ATOM 311 N CYS A 23 17.172 -0.753 -10.176 1.00 32.22 N ATOM 312 CA CYS A 23 16.363 0.370 -9.718 1.00 13.04 C ATOM 313 C CYS A 23 15.328 0.760 -10.770 1.00 2.34 C ATOM 314 O CYS A 23 15.564 0.621 -11.970 1.00 1.04 O ATOM 315 CB CYS A 23 17.255 1.570 -9.394 1.00 21.11 C ATOM 316 SG CYS A 23 18.713 1.160 -8.380 1.00 31.42 S ATOM 0 H CYS A 23 17.871 -0.510 -10.878 1.00 32.22 H new ATOM 0 HA CYS A 23 15.838 0.062 -8.814 1.00 13.04 H new ATOM 0 HB2 CYS A 23 17.590 2.023 -10.327 1.00 21.11 H new ATOM 0 HB3 CYS A 23 16.661 2.320 -8.871 1.00 21.11 H new ATOM 321 N LYS A 24 14.182 1.251 -10.311 1.00 20.04 N ATOM 322 CA LYS A 24 13.111 1.664 -11.209 1.00 70.13 C ATOM 323 C LYS A 24 13.576 2.791 -12.127 1.00 74.43 C ATOM 324 O LYS A 24 12.954 3.065 -13.155 1.00 24.14 O ATOM 325 CB LYS A 24 11.889 2.116 -10.407 1.00 11.21 C ATOM 326 CG LYS A 24 10.566 1.741 -11.051 1.00 72.12 C ATOM 327 CD LYS A 24 9.956 2.915 -11.798 1.00 12.50 C ATOM 328 CE LYS A 24 8.940 3.654 -10.939 1.00 41.42 C ATOM 329 NZ LYS A 24 7.640 3.827 -11.644 1.00 73.43 N ATOM 0 H LYS A 24 13.971 1.373 -9.320 1.00 20.04 H new ATOM 0 HA LYS A 24 12.836 0.807 -11.824 1.00 70.13 H new ATOM 0 HB2 LYS A 24 11.936 1.676 -9.411 1.00 11.21 H new ATOM 0 HB3 LYS A 24 11.928 3.198 -10.280 1.00 11.21 H new ATOM 0 HG2 LYS A 24 10.718 0.910 -11.740 1.00 72.12 H new ATOM 0 HG3 LYS A 24 9.872 1.396 -10.284 1.00 72.12 H new ATOM 0 HD2 LYS A 24 10.745 3.603 -12.104 1.00 12.50 H new ATOM 0 HD3 LYS A 24 9.474 2.558 -12.708 1.00 12.50 H new ATOM 0 HE2 LYS A 24 8.780 3.104 -10.012 1.00 41.42 H new ATOM 0 HE3 LYS A 24 9.338 4.631 -10.666 1.00 41.42 H new ATOM 0 HZ1 LYS A 24 6.975 4.335 -11.026 1.00 73.43 H new ATOM 0 HZ2 LYS A 24 7.788 4.374 -12.516 1.00 73.43 H new ATOM 0 HZ3 LYS A 24 7.248 2.894 -11.883 1.00 73.43 H new ATOM 343 N THR A 25 14.672 3.440 -11.750 1.00 40.44 N ATOM 344 CA THR A 25 15.220 4.537 -12.539 1.00 73.44 C ATOM 345 C THR A 25 14.109 5.402 -13.124 1.00 21.03 C ATOM 346 O THR A 25 14.365 6.299 -13.927 1.00 13.41 O ATOM 347 CB THR A 25 16.106 4.016 -13.686 1.00 62.52 C ATOM 348 OG1 THR A 25 16.807 5.105 -14.297 1.00 72.53 O ATOM 349 CG2 THR A 25 15.269 3.294 -14.731 1.00 63.32 C ATOM 0 H THR A 25 15.198 3.225 -10.903 1.00 40.44 H new ATOM 0 HA THR A 25 15.828 5.139 -11.864 1.00 73.44 H new ATOM 0 HB THR A 25 16.825 3.311 -13.269 1.00 62.52 H new ATOM 0 HG1 THR A 25 16.213 5.881 -14.362 1.00 72.53 H new ATOM 0 HG21 THR A 25 15.916 2.935 -15.531 1.00 63.32 H new ATOM 0 HG22 THR A 25 14.760 2.448 -14.269 1.00 63.32 H new ATOM 0 HG23 THR A 25 14.530 3.981 -15.143 1.00 63.32 H new TER 357 THR A 25