USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 385 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 Set 1.1: A 41 THR OG1 : rot -124:sc= 0.83 USER MOD Set 1.2: A 43 SER OG : rot 180:sc= 0.732 USER MOD Set 2.1: A 15 THR OG1 : rot 127:sc= 1.76 USER MOD Set 2.2: A 17 SER OG : rot 82:sc= 1.05 USER MOD Set 2.3: A 21 GLN : amide:sc= -0.0498 K(o=2.8,f=1.2) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -170:sc= -0.288 (180deg=-0.493) USER MOD Single : A 32 HIS : no HD1:sc= 0.0423 K(o=0.042,f=-1.9) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.0943 K(o=-0.094,f=-2.9) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 84:sc= 1.17 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 SER OG : rot 180:sc= 0.0884 USER MOD ----------------------------------------------------------------- ATOM 92 N ALA A 7 0.463 9.904 -2.078 1.00 0.00 N ATOM 93 CA ALA A 7 0.945 8.558 -2.318 1.00 0.00 C ATOM 94 C ALA A 7 1.889 8.158 -1.190 1.00 0.00 C ATOM 95 O ALA A 7 3.081 8.449 -1.249 1.00 0.00 O ATOM 96 CB ALA A 7 1.623 8.467 -3.684 1.00 0.00 C ATOM 0 HA ALA A 7 0.106 7.862 -2.331 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.978 7.450 -3.847 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.908 8.731 -4.463 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.467 9.156 -3.718 1.00 0.00 H new ATOM 102 N CYS A 8 1.342 7.500 -0.163 1.00 0.00 N ATOM 103 CA CYS A 8 2.103 7.012 0.973 1.00 0.00 C ATOM 104 C CYS A 8 1.576 5.673 1.463 1.00 0.00 C ATOM 105 O CYS A 8 0.539 5.177 1.022 1.00 0.00 O ATOM 106 CB CYS A 8 2.189 8.064 2.080 1.00 0.00 C ATOM 107 SG CYS A 8 0.659 8.851 2.665 1.00 0.00 S ATOM 0 H CYS A 8 0.345 7.293 -0.104 1.00 0.00 H new ATOM 0 HA CYS A 8 3.126 6.832 0.642 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.670 7.598 2.940 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.854 8.855 1.732 1.00 0.00 H new ATOM 112 N CYS A 9 2.374 5.081 2.351 1.00 0.00 N ATOM 113 CA CYS A 9 2.263 3.715 2.827 1.00 0.00 C ATOM 114 C CYS A 9 2.991 3.646 4.171 1.00 0.00 C ATOM 115 O CYS A 9 3.874 4.461 4.422 1.00 0.00 O ATOM 116 CB CYS A 9 2.878 2.801 1.762 1.00 0.00 C ATOM 117 SG CYS A 9 3.204 1.086 2.229 1.00 0.00 S ATOM 0 H CYS A 9 3.158 5.575 2.778 1.00 0.00 H new ATOM 0 HA CYS A 9 1.234 3.391 2.983 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.213 2.795 0.898 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.818 3.247 1.437 1.00 0.00 H new ATOM 122 N ASP A 10 2.596 2.718 5.051 1.00 0.00 N ATOM 123 CA ASP A 10 3.060 2.673 6.434 1.00 0.00 C ATOM 124 C ASP A 10 4.031 1.508 6.615 1.00 0.00 C ATOM 125 O ASP A 10 5.230 1.732 6.774 1.00 0.00 O ATOM 126 CB ASP A 10 1.847 2.595 7.370 1.00 0.00 C ATOM 127 CG ASP A 10 2.242 2.352 8.824 1.00 0.00 C ATOM 128 OD1 ASP A 10 1.796 1.367 9.407 1.00 0.00 O ATOM 129 OD2 ASP A 10 3.075 3.274 9.383 1.00 0.00 O ATOM 0 H ASP A 10 1.940 1.973 4.817 1.00 0.00 H new ATOM 0 HA ASP A 10 3.608 3.580 6.688 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.280 3.523 7.302 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.187 1.793 7.038 1.00 0.00 H new ATOM 135 N PHE A 11 3.524 0.271 6.577 1.00 0.00 N ATOM 136 CA PHE A 11 4.344 -0.927 6.594 1.00 0.00 C ATOM 137 C PHE A 11 4.669 -1.290 5.153 1.00 0.00 C ATOM 138 O PHE A 11 3.772 -1.695 4.414 1.00 0.00 O ATOM 139 CB PHE A 11 3.583 -2.082 7.246 1.00 0.00 C ATOM 140 CG PHE A 11 3.115 -1.888 8.673 1.00 0.00 C ATOM 141 CD1 PHE A 11 3.883 -1.159 9.601 1.00 0.00 C ATOM 142 CD2 PHE A 11 1.906 -2.481 9.081 1.00 0.00 C ATOM 143 CE1 PHE A 11 3.435 -1.014 10.924 1.00 0.00 C ATOM 144 CE2 PHE A 11 1.462 -2.339 10.405 1.00 0.00 C ATOM 145 CZ PHE A 11 2.218 -1.592 11.324 1.00 0.00 C ATOM 0 H PHE A 11 2.523 0.080 6.533 1.00 0.00 H new ATOM 0 HA PHE A 11 5.254 -0.746 7.165 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.710 -2.300 6.631 1.00 0.00 H new ATOM 0 HB3 PHE A 11 4.221 -2.965 7.218 1.00 0.00 H new ATOM 0 HD1 PHE A 11 4.817 -0.711 9.295 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.318 -3.047 8.374 1.00 0.00 H new ATOM 0 HE1 PHE A 11 4.027 -0.457 11.635 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.539 -2.804 10.717 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.864 -1.462 12.336 1.00 0.00 H new ATOM 155 N CYS A 12 5.945 -1.155 4.772 1.00 0.00 N ATOM 156 CA CYS A 12 6.415 -1.478 3.433 1.00 0.00 C ATOM 157 C CYS A 12 7.601 -2.449 3.447 1.00 0.00 C ATOM 158 O CYS A 12 8.713 -2.063 3.089 1.00 0.00 O ATOM 159 CB CYS A 12 6.719 -0.208 2.633 1.00 0.00 C ATOM 160 SG CYS A 12 6.659 -0.533 0.853 1.00 0.00 S ATOM 0 H CYS A 12 6.680 -0.816 5.393 1.00 0.00 H new ATOM 0 HA CYS A 12 5.604 -2.000 2.925 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.998 0.569 2.889 1.00 0.00 H new ATOM 0 HB3 CYS A 12 7.705 0.170 2.904 1.00 0.00 H new ATOM 165 N PRO A 13 7.389 -3.717 3.834 1.00 0.00 N ATOM 166 CA PRO A 13 8.417 -4.744 3.766 1.00 0.00 C ATOM 167 C PRO A 13 8.738 -5.101 2.312 1.00 0.00 C ATOM 168 O PRO A 13 7.941 -4.850 1.403 1.00 0.00 O ATOM 169 CB PRO A 13 7.848 -5.944 4.525 1.00 0.00 C ATOM 170 CG PRO A 13 6.342 -5.786 4.329 1.00 0.00 C ATOM 171 CD PRO A 13 6.152 -4.271 4.360 1.00 0.00 C ATOM 0 HA PRO A 13 9.356 -4.407 4.205 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.212 -6.888 4.120 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.123 -5.923 5.580 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.010 -6.216 3.384 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.777 -6.280 5.120 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.297 -3.970 3.754 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.964 -3.919 5.374 1.00 0.00 H new ATOM 179 N CYS A 14 9.928 -5.681 2.109 1.00 0.00 N ATOM 180 CA CYS A 14 10.440 -6.045 0.801 1.00 0.00 C ATOM 181 C CYS A 14 11.082 -7.427 0.833 1.00 0.00 C ATOM 182 O CYS A 14 11.507 -7.900 1.887 1.00 0.00 O ATOM 183 CB CYS A 14 11.472 -5.008 0.339 1.00 0.00 C ATOM 184 SG CYS A 14 11.038 -3.256 0.538 1.00 0.00 S ATOM 0 H CYS A 14 10.567 -5.911 2.870 1.00 0.00 H new ATOM 0 HA CYS A 14 9.605 -6.068 0.101 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.399 -5.190 0.882 1.00 0.00 H new ATOM 0 HB3 CYS A 14 11.680 -5.186 -0.716 1.00 0.00 H new ATOM 189 N THR A 15 11.175 -8.056 -0.342 1.00 0.00 N ATOM 190 CA THR A 15 11.888 -9.303 -0.530 1.00 0.00 C ATOM 191 C THR A 15 13.385 -9.013 -0.625 1.00 0.00 C ATOM 192 O THR A 15 13.795 -7.876 -0.862 1.00 0.00 O ATOM 193 CB THR A 15 11.397 -9.995 -1.808 1.00 0.00 C ATOM 194 OG1 THR A 15 11.670 -9.181 -2.927 1.00 0.00 O ATOM 195 CG2 THR A 15 9.898 -10.308 -1.767 1.00 0.00 C ATOM 0 H THR A 15 10.747 -7.700 -1.197 1.00 0.00 H new ATOM 0 HA THR A 15 11.703 -9.965 0.316 1.00 0.00 H new ATOM 0 HB THR A 15 11.931 -10.942 -1.884 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.168 -9.698 -3.594 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.603 -10.797 -2.695 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.687 -10.969 -0.926 1.00 0.00 H new ATOM 0 HG23 THR A 15 9.336 -9.381 -1.650 1.00 0.00 H new ATOM 203 N ARG A 16 14.194 -10.064 -0.463 1.00 0.00 N ATOM 204 CA ARG A 16 15.632 -10.020 -0.679 1.00 0.00 C ATOM 205 C ARG A 16 16.004 -10.890 -1.882 1.00 0.00 C ATOM 206 O ARG A 16 17.086 -11.473 -1.925 1.00 0.00 O ATOM 207 CB ARG A 16 16.357 -10.445 0.602 1.00 0.00 C ATOM 208 CG ARG A 16 15.989 -9.532 1.782 1.00 0.00 C ATOM 209 CD ARG A 16 16.841 -9.845 3.018 1.00 0.00 C ATOM 210 NE ARG A 16 18.251 -9.478 2.820 1.00 0.00 N ATOM 211 CZ ARG A 16 18.761 -8.241 2.956 1.00 0.00 C ATOM 212 NH1 ARG A 16 17.974 -7.199 3.259 1.00 0.00 N ATOM 213 NH2 ARG A 16 20.075 -8.047 2.783 1.00 0.00 N ATOM 0 H ARG A 16 13.856 -10.982 -0.173 1.00 0.00 H new ATOM 0 HA ARG A 16 15.948 -9.003 -0.910 1.00 0.00 H new ATOM 0 HB2 ARG A 16 16.099 -11.476 0.843 1.00 0.00 H new ATOM 0 HB3 ARG A 16 17.434 -10.416 0.439 1.00 0.00 H new ATOM 0 HG2 ARG A 16 16.130 -8.490 1.495 1.00 0.00 H new ATOM 0 HG3 ARG A 16 14.934 -9.656 2.025 1.00 0.00 H new ATOM 0 HD2 ARG A 16 16.443 -9.307 3.879 1.00 0.00 H new ATOM 0 HD3 ARG A 16 16.771 -10.908 3.247 1.00 0.00 H new ATOM 0 HE ARG A 16 18.896 -10.223 2.558 1.00 0.00 H new ATOM 0 HH11 ARG A 16 16.972 -7.338 3.390 1.00 0.00 H new ATOM 0 HH12 ARG A 16 18.377 -6.267 3.359 1.00 0.00 H new ATOM 0 HH21 ARG A 16 20.680 -8.834 2.550 1.00 0.00 H new ATOM 0 HH22 ARG A 16 20.470 -7.112 2.884 1.00 0.00 H new ATOM 227 N SER A 17 15.111 -10.949 -2.878 1.00 0.00 N ATOM 228 CA SER A 17 15.378 -11.507 -4.187 1.00 0.00 C ATOM 229 C SER A 17 16.159 -10.498 -5.027 1.00 0.00 C ATOM 230 O SER A 17 16.422 -9.378 -4.592 1.00 0.00 O ATOM 231 CB SER A 17 14.048 -11.875 -4.853 1.00 0.00 C ATOM 232 OG SER A 17 13.083 -10.857 -4.692 1.00 0.00 O ATOM 0 H SER A 17 14.159 -10.597 -2.781 1.00 0.00 H new ATOM 0 HA SER A 17 15.984 -12.409 -4.097 1.00 0.00 H new ATOM 0 HB2 SER A 17 14.211 -12.057 -5.915 1.00 0.00 H new ATOM 0 HB3 SER A 17 13.672 -12.804 -4.425 1.00 0.00 H new ATOM 0 HG SER A 17 13.227 -10.160 -5.366 1.00 0.00 H new ATOM 238 N ILE A 18 16.524 -10.922 -6.241 1.00 0.00 N ATOM 239 CA ILE A 18 17.216 -10.107 -7.226 1.00 0.00 C ATOM 240 C ILE A 18 16.434 -10.181 -8.544 1.00 0.00 C ATOM 241 O ILE A 18 16.409 -11.245 -9.162 1.00 0.00 O ATOM 242 CB ILE A 18 18.668 -10.586 -7.399 1.00 0.00 C ATOM 243 CG1 ILE A 18 19.503 -10.451 -6.111 1.00 0.00 C ATOM 244 CG2 ILE A 18 19.355 -9.851 -8.559 1.00 0.00 C ATOM 245 CD1 ILE A 18 19.751 -9.003 -5.671 1.00 0.00 C ATOM 0 H ILE A 18 16.338 -11.870 -6.568 1.00 0.00 H new ATOM 0 HA ILE A 18 17.263 -9.070 -6.895 1.00 0.00 H new ATOM 0 HB ILE A 18 18.613 -11.649 -7.633 1.00 0.00 H new ATOM 0 HG12 ILE A 18 18.996 -10.982 -5.305 1.00 0.00 H new ATOM 0 HG13 ILE A 18 20.464 -10.943 -6.261 1.00 0.00 H new ATOM 0 HG21 ILE A 18 20.380 -10.208 -8.660 1.00 0.00 H new ATOM 0 HG22 ILE A 18 18.811 -10.043 -9.484 1.00 0.00 H new ATOM 0 HG23 ILE A 18 19.362 -8.780 -8.358 1.00 0.00 H new ATOM 0 HD11 ILE A 18 20.346 -8.997 -4.757 1.00 0.00 H new ATOM 0 HD12 ILE A 18 20.287 -8.471 -6.457 1.00 0.00 H new ATOM 0 HD13 ILE A 18 18.796 -8.510 -5.486 1.00 0.00 H new ATOM 257 N PRO A 19 15.800 -9.084 -8.993 1.00 0.00 N ATOM 258 CA PRO A 19 15.674 -7.814 -8.289 1.00 0.00 C ATOM 259 C PRO A 19 14.752 -7.972 -7.069 1.00 0.00 C ATOM 260 O PRO A 19 13.946 -8.901 -7.039 1.00 0.00 O ATOM 261 CB PRO A 19 15.069 -6.847 -9.312 1.00 0.00 C ATOM 262 CG PRO A 19 14.275 -7.758 -10.248 1.00 0.00 C ATOM 263 CD PRO A 19 15.105 -9.040 -10.269 1.00 0.00 C ATOM 0 HA PRO A 19 16.631 -7.453 -7.913 1.00 0.00 H new ATOM 0 HB2 PRO A 19 14.427 -6.108 -8.833 1.00 0.00 H new ATOM 0 HB3 PRO A 19 15.842 -6.297 -9.849 1.00 0.00 H new ATOM 0 HG2 PRO A 19 13.266 -7.937 -9.876 1.00 0.00 H new ATOM 0 HG3 PRO A 19 14.176 -7.325 -11.244 1.00 0.00 H new ATOM 0 HD2 PRO A 19 14.469 -9.916 -10.398 1.00 0.00 H new ATOM 0 HD3 PRO A 19 15.812 -9.035 -11.099 1.00 0.00 H new ATOM 271 N PRO A 20 14.855 -7.093 -6.058 1.00 0.00 N ATOM 272 CA PRO A 20 13.977 -7.086 -4.896 1.00 0.00 C ATOM 273 C PRO A 20 12.671 -6.351 -5.208 1.00 0.00 C ATOM 274 O PRO A 20 12.658 -5.396 -5.984 1.00 0.00 O ATOM 275 CB PRO A 20 14.769 -6.357 -3.813 1.00 0.00 C ATOM 276 CG PRO A 20 15.589 -5.345 -4.614 1.00 0.00 C ATOM 277 CD PRO A 20 15.903 -6.095 -5.911 1.00 0.00 C ATOM 0 HA PRO A 20 13.694 -8.092 -4.587 1.00 0.00 H new ATOM 0 HB2 PRO A 20 14.113 -5.867 -3.093 1.00 0.00 H new ATOM 0 HB3 PRO A 20 15.407 -7.039 -3.250 1.00 0.00 H new ATOM 0 HG2 PRO A 20 15.026 -4.431 -4.804 1.00 0.00 H new ATOM 0 HG3 PRO A 20 16.498 -5.056 -4.086 1.00 0.00 H new ATOM 0 HD2 PRO A 20 15.916 -5.414 -6.762 1.00 0.00 H new ATOM 0 HD3 PRO A 20 16.886 -6.564 -5.863 1.00 0.00 H new ATOM 285 N GLN A 21 11.572 -6.806 -4.595 1.00 0.00 N ATOM 286 CA GLN A 21 10.235 -6.258 -4.737 1.00 0.00 C ATOM 287 C GLN A 21 9.754 -5.817 -3.357 1.00 0.00 C ATOM 288 O GLN A 21 9.806 -6.600 -2.412 1.00 0.00 O ATOM 289 CB GLN A 21 9.293 -7.337 -5.292 1.00 0.00 C ATOM 290 CG GLN A 21 9.397 -7.510 -6.814 1.00 0.00 C ATOM 291 CD GLN A 21 10.766 -8.012 -7.257 1.00 0.00 C ATOM 292 OE1 GLN A 21 11.450 -7.353 -8.036 1.00 0.00 O ATOM 293 NE2 GLN A 21 11.175 -9.174 -6.746 1.00 0.00 N ATOM 0 H GLN A 21 11.601 -7.603 -3.959 1.00 0.00 H new ATOM 0 HA GLN A 21 10.243 -5.411 -5.423 1.00 0.00 H new ATOM 0 HB2 GLN A 21 9.517 -8.288 -4.809 1.00 0.00 H new ATOM 0 HB3 GLN A 21 8.266 -7.081 -5.032 1.00 0.00 H new ATOM 0 HG2 GLN A 21 8.632 -8.210 -7.149 1.00 0.00 H new ATOM 0 HG3 GLN A 21 9.190 -6.556 -7.299 1.00 0.00 H new ATOM 0 HE21 GLN A 21 10.574 -9.688 -6.102 1.00 0.00 H new ATOM 0 HE22 GLN A 21 12.089 -9.549 -6.999 1.00 0.00 H new ATOM 302 N CYS A 22 9.253 -4.582 -3.261 1.00 0.00 N ATOM 303 CA CYS A 22 8.646 -4.019 -2.065 1.00 0.00 C ATOM 304 C CYS A 22 7.140 -3.934 -2.262 1.00 0.00 C ATOM 305 O CYS A 22 6.662 -3.669 -3.367 1.00 0.00 O ATOM 306 CB CYS A 22 9.190 -2.623 -1.766 1.00 0.00 C ATOM 307 SG CYS A 22 10.950 -2.511 -1.370 1.00 0.00 S ATOM 0 H CYS A 22 9.262 -3.929 -4.045 1.00 0.00 H new ATOM 0 HA CYS A 22 8.887 -4.668 -1.223 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.994 -1.988 -2.630 1.00 0.00 H new ATOM 0 HB3 CYS A 22 8.625 -2.208 -0.931 1.00 0.00 H new ATOM 312 N GLN A 23 6.413 -4.166 -1.166 1.00 0.00 N ATOM 313 CA GLN A 23 4.967 -4.219 -1.122 1.00 0.00 C ATOM 314 C GLN A 23 4.468 -3.553 0.156 1.00 0.00 C ATOM 315 O GLN A 23 5.226 -3.441 1.115 1.00 0.00 O ATOM 316 CB GLN A 23 4.536 -5.685 -1.172 1.00 0.00 C ATOM 317 CG GLN A 23 5.000 -6.514 0.034 1.00 0.00 C ATOM 318 CD GLN A 23 4.377 -7.906 -0.002 1.00 0.00 C ATOM 319 OE1 GLN A 23 3.418 -8.177 0.718 1.00 0.00 O ATOM 320 NE2 GLN A 23 4.912 -8.788 -0.847 1.00 0.00 N ATOM 0 H GLN A 23 6.842 -4.327 -0.255 1.00 0.00 H new ATOM 0 HA GLN A 23 4.540 -3.687 -1.972 1.00 0.00 H new ATOM 0 HB2 GLN A 23 3.449 -5.731 -1.235 1.00 0.00 H new ATOM 0 HB3 GLN A 23 4.928 -6.137 -2.083 1.00 0.00 H new ATOM 0 HG2 GLN A 23 6.087 -6.596 0.030 1.00 0.00 H new ATOM 0 HG3 GLN A 23 4.722 -6.009 0.959 1.00 0.00 H new ATOM 0 HE21 GLN A 23 5.708 -8.521 -1.427 1.00 0.00 H new ATOM 0 HE22 GLN A 23 4.525 -9.730 -0.914 1.00 0.00 H new ATOM 329 N CYS A 24 3.192 -3.153 0.178 1.00 0.00 N ATOM 330 CA CYS A 24 2.557 -2.498 1.314 1.00 0.00 C ATOM 331 C CYS A 24 1.595 -3.467 1.988 1.00 0.00 C ATOM 332 O CYS A 24 0.734 -4.041 1.325 1.00 0.00 O ATOM 333 CB CYS A 24 1.842 -1.234 0.838 1.00 0.00 C ATOM 334 SG CYS A 24 3.012 0.088 0.447 1.00 0.00 S ATOM 0 H CYS A 24 2.562 -3.281 -0.614 1.00 0.00 H new ATOM 0 HA CYS A 24 3.308 -2.205 2.048 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.244 -1.464 -0.044 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.152 -0.893 1.610 1.00 0.00 H new ATOM 339 N THR A 25 1.768 -3.659 3.302 1.00 0.00 N ATOM 340 CA THR A 25 1.049 -4.651 4.093 1.00 0.00 C ATOM 341 C THR A 25 0.035 -4.009 5.039 1.00 0.00 C ATOM 342 O THR A 25 -0.862 -4.701 5.517 1.00 0.00 O ATOM 343 CB THR A 25 2.055 -5.502 4.874 1.00 0.00 C ATOM 344 OG1 THR A 25 2.907 -4.672 5.635 1.00 0.00 O ATOM 345 CG2 THR A 25 2.900 -6.340 3.917 1.00 0.00 C ATOM 0 H THR A 25 2.430 -3.112 3.853 1.00 0.00 H new ATOM 0 HA THR A 25 0.483 -5.285 3.410 1.00 0.00 H new ATOM 0 HB THR A 25 1.499 -6.163 5.539 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.545 -5.226 6.132 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.610 -6.939 4.488 1.00 0.00 H new ATOM 0 HG22 THR A 25 2.251 -6.999 3.340 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.443 -5.681 3.239 1.00 0.00 H new ATOM 353 N ASP A 26 0.159 -2.704 5.315 1.00 0.00 N ATOM 354 CA ASP A 26 -0.778 -1.979 6.145 1.00 0.00 C ATOM 355 C ASP A 26 -2.173 -1.974 5.527 1.00 0.00 C ATOM 356 O ASP A 26 -2.327 -1.888 4.310 1.00 0.00 O ATOM 357 CB ASP A 26 -0.267 -0.558 6.366 1.00 0.00 C ATOM 358 CG ASP A 26 0.109 0.147 5.065 1.00 0.00 C ATOM 359 OD1 ASP A 26 1.269 0.084 4.669 1.00 0.00 O ATOM 360 OD2 ASP A 26 -0.888 0.819 4.422 1.00 0.00 O ATOM 0 H ASP A 26 0.923 -2.128 4.960 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.857 -2.480 7.110 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -1.033 0.023 6.880 1.00 0.00 H new ATOM 0 HB3 ASP A 26 0.603 -0.588 7.022 1.00 0.00 H new ATOM 366 N VAL A 27 -3.174 -2.072 6.402 1.00 0.00 N ATOM 367 CA VAL A 27 -4.586 -2.174 6.059 1.00 0.00 C ATOM 368 C VAL A 27 -5.282 -0.907 6.558 1.00 0.00 C ATOM 369 O VAL A 27 -4.986 -0.438 7.657 1.00 0.00 O ATOM 370 CB VAL A 27 -5.172 -3.455 6.682 1.00 0.00 C ATOM 371 CG1 VAL A 27 -6.667 -3.572 6.372 1.00 0.00 C ATOM 372 CG2 VAL A 27 -4.457 -4.700 6.141 1.00 0.00 C ATOM 0 H VAL A 27 -3.013 -2.083 7.409 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.735 -2.249 4.982 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.026 -3.392 7.760 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.061 -4.484 6.821 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.192 -2.709 6.782 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.813 -3.607 5.292 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.887 -5.593 6.595 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -4.579 -4.748 5.059 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.396 -4.645 6.384 1.00 0.00 H new ATOM 382 N ARG A 28 -6.179 -0.335 5.744 1.00 0.00 N ATOM 383 CA ARG A 28 -6.826 0.937 6.049 1.00 0.00 C ATOM 384 C ARG A 28 -8.106 1.054 5.215 1.00 0.00 C ATOM 385 O ARG A 28 -8.678 0.041 4.815 1.00 0.00 O ATOM 386 CB ARG A 28 -5.821 2.080 5.793 1.00 0.00 C ATOM 387 CG ARG A 28 -5.965 3.229 6.803 1.00 0.00 C ATOM 388 CD ARG A 28 -4.995 4.378 6.500 1.00 0.00 C ATOM 389 NE ARG A 28 -3.594 3.998 6.746 1.00 0.00 N ATOM 390 CZ ARG A 28 -2.717 3.543 5.833 1.00 0.00 C ATOM 391 NH1 ARG A 28 -3.064 3.388 4.547 1.00 0.00 N ATOM 392 NH2 ARG A 28 -1.471 3.233 6.218 1.00 0.00 N ATOM 0 H ARG A 28 -6.473 -0.745 4.857 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.121 0.999 7.096 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.806 1.684 5.840 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.966 2.467 4.784 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.989 3.603 6.785 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.781 2.854 7.810 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.110 4.685 5.460 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.250 5.240 7.117 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.255 4.089 7.704 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.010 3.617 4.243 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.382 3.041 3.873 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.197 3.343 7.194 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.797 2.887 5.535 1.00 0.00 H new ATOM 406 N GLU A 29 -8.546 2.284 4.923 1.00 0.00 N ATOM 407 CA GLU A 29 -9.570 2.561 3.938 1.00 0.00 C ATOM 408 C GLU A 29 -8.955 2.448 2.537 1.00 0.00 C ATOM 409 O GLU A 29 -7.979 1.721 2.350 1.00 0.00 O ATOM 410 CB GLU A 29 -10.149 3.951 4.245 1.00 0.00 C ATOM 411 CG GLU A 29 -11.647 4.035 3.953 1.00 0.00 C ATOM 412 CD GLU A 29 -12.481 3.223 4.943 1.00 0.00 C ATOM 413 OE1 GLU A 29 -12.722 3.690 6.053 1.00 0.00 O ATOM 414 OE2 GLU A 29 -12.918 2.007 4.506 1.00 0.00 O ATOM 0 H GLU A 29 -8.186 3.122 5.379 1.00 0.00 H new ATOM 0 HA GLU A 29 -10.390 1.844 3.975 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -9.972 4.192 5.293 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -9.623 4.700 3.652 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -11.963 5.078 3.986 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -11.838 3.676 2.942 1.00 0.00 H new ATOM 422 N LYS A 30 -9.521 3.151 1.548 1.00 0.00 N ATOM 423 CA LYS A 30 -9.160 2.995 0.147 1.00 0.00 C ATOM 424 C LYS A 30 -7.675 3.272 -0.097 1.00 0.00 C ATOM 425 O LYS A 30 -7.013 3.953 0.687 1.00 0.00 O ATOM 426 CB LYS A 30 -9.998 3.921 -0.738 1.00 0.00 C ATOM 427 CG LYS A 30 -11.514 3.829 -0.495 1.00 0.00 C ATOM 428 CD LYS A 30 -12.090 5.082 0.185 1.00 0.00 C ATOM 429 CE LYS A 30 -12.436 6.202 -0.810 1.00 0.00 C ATOM 430 NZ LYS A 30 -11.254 6.730 -1.515 1.00 0.00 N ATOM 0 H LYS A 30 -10.248 3.848 1.707 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.363 1.957 -0.115 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.677 4.950 -0.573 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -9.795 3.687 -1.783 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -12.020 3.674 -1.448 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.725 2.957 0.124 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -12.987 4.807 0.740 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -11.369 5.458 0.911 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -13.150 5.823 -1.542 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -12.928 7.015 -0.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.518 7.587 -2.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.513 6.962 -0.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.897 6.013 -2.178 1.00 0.00 H new ATOM 444 N CYS A 31 -7.168 2.737 -1.208 1.00 0.00 N ATOM 445 CA CYS A 31 -5.766 2.793 -1.567 1.00 0.00 C ATOM 446 C CYS A 31 -5.358 4.199 -2.007 1.00 0.00 C ATOM 447 O CYS A 31 -6.207 5.049 -2.276 1.00 0.00 O ATOM 448 CB CYS A 31 -5.494 1.769 -2.665 1.00 0.00 C ATOM 449 SG CYS A 31 -5.891 0.054 -2.225 1.00 0.00 S ATOM 0 H CYS A 31 -7.740 2.243 -1.893 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.163 2.551 -0.692 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.069 2.044 -3.549 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.441 1.824 -2.940 1.00 0.00 H new ATOM 454 N HIS A 32 -4.043 4.442 -2.057 1.00 0.00 N ATOM 455 CA HIS A 32 -3.495 5.768 -2.277 1.00 0.00 C ATOM 456 C HIS A 32 -3.553 6.193 -3.740 1.00 0.00 C ATOM 457 O HIS A 32 -3.819 5.394 -4.637 1.00 0.00 O ATOM 458 CB HIS A 32 -2.078 5.889 -1.710 1.00 0.00 C ATOM 459 CG HIS A 32 -1.030 4.992 -2.324 1.00 0.00 C ATOM 460 ND1 HIS A 32 -0.194 5.386 -3.356 1.00 0.00 N ATOM 461 CD2 HIS A 32 -0.685 3.711 -1.985 1.00 0.00 C ATOM 462 CE1 HIS A 32 0.607 4.342 -3.620 1.00 0.00 C ATOM 463 NE2 HIS A 32 0.342 3.305 -2.811 1.00 0.00 N ATOM 0 H HIS A 32 -3.335 3.717 -1.945 1.00 0.00 H new ATOM 0 HA HIS A 32 -4.132 6.463 -1.730 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -1.752 6.923 -1.824 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -2.119 5.683 -0.640 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -1.140 3.120 -1.204 1.00 0.00 H new ATOM 0 HE1 HIS A 32 1.368 4.337 -4.386 1.00 0.00 H new ATOM 0 HE2 HIS A 32 0.807 2.397 -2.808 1.00 0.00 H new ATOM 472 N SER A 33 -3.280 7.485 -3.943 1.00 0.00 N ATOM 473 CA SER A 33 -3.413 8.179 -5.219 1.00 0.00 C ATOM 474 C SER A 33 -2.564 7.566 -6.336 1.00 0.00 C ATOM 475 O SER A 33 -2.876 7.764 -7.508 1.00 0.00 O ATOM 476 CB SER A 33 -3.087 9.661 -5.026 1.00 0.00 C ATOM 477 OG SER A 33 -3.323 10.391 -6.212 1.00 0.00 O ATOM 0 H SER A 33 -2.949 8.094 -3.195 1.00 0.00 H new ATOM 0 HA SER A 33 -4.447 8.067 -5.546 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.694 10.068 -4.218 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.044 9.772 -4.728 1.00 0.00 H new ATOM 0 HG SER A 33 -3.109 11.336 -6.063 1.00 0.00 H new ATOM 483 N ALA A 34 -1.495 6.843 -5.977 1.00 0.00 N ATOM 484 CA ALA A 34 -0.578 6.207 -6.916 1.00 0.00 C ATOM 485 C ALA A 34 -0.531 4.689 -6.736 1.00 0.00 C ATOM 486 O ALA A 34 0.496 4.069 -7.009 1.00 0.00 O ATOM 487 CB ALA A 34 0.814 6.821 -6.753 1.00 0.00 C ATOM 0 H ALA A 34 -1.243 6.684 -5.002 1.00 0.00 H new ATOM 0 HA ALA A 34 -0.941 6.388 -7.928 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.504 6.349 -7.453 1.00 0.00 H new ATOM 0 HB2 ALA A 34 0.766 7.891 -6.956 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.165 6.661 -5.734 1.00 0.00 H new ATOM 493 N CYS A 35 -1.637 4.091 -6.283 1.00 0.00 N ATOM 494 CA CYS A 35 -1.778 2.645 -6.208 1.00 0.00 C ATOM 495 C CYS A 35 -2.324 2.134 -7.544 1.00 0.00 C ATOM 496 O CYS A 35 -3.211 2.762 -8.122 1.00 0.00 O ATOM 497 CB CYS A 35 -2.694 2.255 -5.044 1.00 0.00 C ATOM 498 SG CYS A 35 -2.697 0.471 -4.726 1.00 0.00 S ATOM 0 H CYS A 35 -2.458 4.602 -5.959 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.807 2.186 -6.022 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.375 2.780 -4.144 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.711 2.583 -5.261 1.00 0.00 H new ATOM 503 N LYS A 36 -1.801 1.002 -8.031 1.00 0.00 N ATOM 504 CA LYS A 36 -2.131 0.429 -9.326 1.00 0.00 C ATOM 505 C LYS A 36 -3.056 -0.772 -9.143 1.00 0.00 C ATOM 506 O LYS A 36 -4.118 -0.831 -9.759 1.00 0.00 O ATOM 507 CB LYS A 36 -0.843 -0.004 -10.033 1.00 0.00 C ATOM 508 CG LYS A 36 0.080 1.176 -10.359 1.00 0.00 C ATOM 509 CD LYS A 36 1.198 0.697 -11.292 1.00 0.00 C ATOM 510 CE LYS A 36 2.208 1.814 -11.570 1.00 0.00 C ATOM 511 NZ LYS A 36 3.220 1.388 -12.553 1.00 0.00 N ATOM 0 H LYS A 36 -1.117 0.449 -7.514 1.00 0.00 H new ATOM 0 HA LYS A 36 -2.642 1.176 -9.933 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -0.309 -0.714 -9.402 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -1.098 -0.526 -10.955 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -0.487 1.977 -10.833 1.00 0.00 H new ATOM 0 HG3 LYS A 36 0.505 1.585 -9.442 1.00 0.00 H new ATOM 0 HD2 LYS A 36 1.709 -0.155 -10.843 1.00 0.00 H new ATOM 0 HD3 LYS A 36 0.767 0.351 -12.232 1.00 0.00 H new ATOM 0 HE2 LYS A 36 1.686 2.696 -11.941 1.00 0.00 H new ATOM 0 HE3 LYS A 36 2.699 2.103 -10.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.890 2.166 -12.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 3.734 0.561 -12.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 2.751 1.136 -13.447 1.00 0.00 H new ATOM 525 N SER A 37 -2.651 -1.708 -8.280 1.00 0.00 N ATOM 526 CA SER A 37 -3.453 -2.854 -7.880 1.00 0.00 C ATOM 527 C SER A 37 -3.918 -2.614 -6.451 1.00 0.00 C ATOM 528 O SER A 37 -3.093 -2.465 -5.555 1.00 0.00 O ATOM 529 CB SER A 37 -2.630 -4.139 -7.967 1.00 0.00 C ATOM 530 OG SER A 37 -3.429 -5.254 -7.631 1.00 0.00 O ATOM 0 H SER A 37 -1.734 -1.684 -7.833 1.00 0.00 H new ATOM 0 HA SER A 37 -4.310 -2.968 -8.544 1.00 0.00 H new ATOM 0 HB2 SER A 37 -2.233 -4.258 -8.975 1.00 0.00 H new ATOM 0 HB3 SER A 37 -1.775 -4.078 -7.293 1.00 0.00 H new ATOM 0 HG SER A 37 -2.892 -6.071 -7.692 1.00 0.00 H new ATOM 536 N CYS A 38 -5.237 -2.567 -6.259 1.00 0.00 N ATOM 537 CA CYS A 38 -5.897 -2.348 -4.979 1.00 0.00 C ATOM 538 C CYS A 38 -6.900 -3.478 -4.763 1.00 0.00 C ATOM 539 O CYS A 38 -7.577 -3.879 -5.709 1.00 0.00 O ATOM 540 CB CYS A 38 -6.598 -0.985 -5.001 1.00 0.00 C ATOM 541 SG CYS A 38 -7.428 -0.485 -3.468 1.00 0.00 S ATOM 0 H CYS A 38 -5.899 -2.686 -7.026 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.177 -2.346 -4.161 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.860 -0.224 -5.254 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -7.336 -0.992 -5.803 1.00 0.00 H new ATOM 546 N LEU A 39 -6.986 -3.996 -3.532 1.00 0.00 N ATOM 547 CA LEU A 39 -7.927 -5.059 -3.185 1.00 0.00 C ATOM 548 C LEU A 39 -8.429 -4.834 -1.763 1.00 0.00 C ATOM 549 O LEU A 39 -7.734 -4.225 -0.950 1.00 0.00 O ATOM 550 CB LEU A 39 -7.249 -6.435 -3.326 1.00 0.00 C ATOM 551 CG LEU A 39 -8.212 -7.632 -3.432 1.00 0.00 C ATOM 552 CD1 LEU A 39 -8.939 -7.660 -4.782 1.00 0.00 C ATOM 553 CD2 LEU A 39 -7.417 -8.932 -3.271 1.00 0.00 C ATOM 0 H LEU A 39 -6.405 -3.688 -2.752 1.00 0.00 H new ATOM 0 HA LEU A 39 -8.778 -5.038 -3.866 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -6.614 -6.420 -4.212 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.595 -6.590 -2.468 1.00 0.00 H new ATOM 0 HG LEU A 39 -8.959 -7.532 -2.645 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -9.609 -8.519 -4.817 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -9.517 -6.744 -4.903 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -8.208 -7.737 -5.587 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -8.093 -9.784 -3.345 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -6.664 -8.997 -4.056 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -6.928 -8.941 -2.297 1.00 0.00 H new ATOM 565 N CYS A 40 -9.638 -5.326 -1.472 1.00 0.00 N ATOM 566 CA CYS A 40 -10.273 -5.207 -0.171 1.00 0.00 C ATOM 567 C CYS A 40 -10.779 -6.571 0.279 1.00 0.00 C ATOM 568 O CYS A 40 -11.012 -7.450 -0.551 1.00 0.00 O ATOM 569 CB CYS A 40 -11.417 -4.189 -0.238 1.00 0.00 C ATOM 570 SG CYS A 40 -11.073 -2.649 -1.141 1.00 0.00 S ATOM 0 H CYS A 40 -10.208 -5.827 -2.154 1.00 0.00 H new ATOM 0 HA CYS A 40 -9.546 -4.852 0.559 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -12.278 -4.672 -0.700 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -11.706 -3.931 0.781 1.00 0.00 H new ATOM 575 N THR A 41 -10.932 -6.742 1.596 1.00 0.00 N ATOM 576 CA THR A 41 -11.395 -7.998 2.172 1.00 0.00 C ATOM 577 C THR A 41 -12.918 -7.990 2.287 1.00 0.00 C ATOM 578 O THR A 41 -13.530 -6.933 2.438 1.00 0.00 O ATOM 579 CB THR A 41 -10.711 -8.292 3.517 1.00 0.00 C ATOM 580 OG1 THR A 41 -11.083 -9.591 3.932 1.00 0.00 O ATOM 581 CG2 THR A 41 -11.077 -7.288 4.613 1.00 0.00 C ATOM 0 H THR A 41 -10.738 -6.015 2.285 1.00 0.00 H new ATOM 0 HA THR A 41 -11.113 -8.812 1.504 1.00 0.00 H new ATOM 0 HB THR A 41 -9.635 -8.210 3.364 1.00 0.00 H new ATOM 0 HG1 THR A 41 -11.490 -9.546 4.822 1.00 0.00 H new ATOM 0 HG21 THR A 41 -10.561 -7.553 5.536 1.00 0.00 H new ATOM 0 HG22 THR A 41 -10.777 -6.287 4.304 1.00 0.00 H new ATOM 0 HG23 THR A 41 -12.154 -7.309 4.781 1.00 0.00 H new ATOM 589 N ARG A 42 -13.517 -9.185 2.243 1.00 0.00 N ATOM 590 CA ARG A 42 -14.940 -9.393 2.443 1.00 0.00 C ATOM 591 C ARG A 42 -15.285 -9.601 3.923 1.00 0.00 C ATOM 592 O ARG A 42 -16.389 -10.042 4.236 1.00 0.00 O ATOM 593 CB ARG A 42 -15.418 -10.547 1.556 1.00 0.00 C ATOM 594 CG ARG A 42 -14.767 -11.895 1.879 1.00 0.00 C ATOM 595 CD ARG A 42 -15.363 -12.973 0.970 1.00 0.00 C ATOM 596 NE ARG A 42 -14.658 -14.252 1.117 1.00 0.00 N ATOM 597 CZ ARG A 42 -14.863 -15.326 0.334 1.00 0.00 C ATOM 598 NH1 ARG A 42 -15.790 -15.300 -0.635 1.00 0.00 N ATOM 599 NH2 ARG A 42 -14.131 -16.432 0.522 1.00 0.00 N ATOM 0 H ARG A 42 -13.006 -10.049 2.063 1.00 0.00 H new ATOM 0 HA ARG A 42 -15.475 -8.492 2.143 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -16.499 -10.644 1.656 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -15.216 -10.298 0.514 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -13.688 -11.836 1.734 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -14.934 -12.152 2.925 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -16.418 -13.109 1.208 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -15.310 -12.645 -0.068 1.00 0.00 H new ATOM 0 HE ARG A 42 -13.967 -14.332 1.863 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -16.348 -14.460 -0.784 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -15.937 -16.121 -1.223 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -13.423 -16.456 1.256 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -14.282 -17.250 -0.069 1.00 0.00 H new ATOM 613 N SER A 43 -14.363 -9.264 4.837 1.00 0.00 N ATOM 614 CA SER A 43 -14.601 -9.274 6.266 1.00 0.00 C ATOM 615 C SER A 43 -15.612 -8.190 6.650 1.00 0.00 C ATOM 616 O SER A 43 -15.996 -7.364 5.823 1.00 0.00 O ATOM 617 CB SER A 43 -13.274 -9.055 6.998 1.00 0.00 C ATOM 618 OG SER A 43 -12.279 -9.929 6.504 1.00 0.00 O ATOM 0 H SER A 43 -13.418 -8.973 4.587 1.00 0.00 H new ATOM 0 HA SER A 43 -15.018 -10.239 6.556 1.00 0.00 H new ATOM 0 HB2 SER A 43 -12.951 -8.021 6.874 1.00 0.00 H new ATOM 0 HB3 SER A 43 -13.411 -9.220 8.067 1.00 0.00 H new ATOM 0 HG SER A 43 -11.439 -9.772 6.983 1.00 0.00 H new ATOM 624 N PHE A 44 -16.026 -8.195 7.920 1.00 0.00 N ATOM 625 CA PHE A 44 -16.934 -7.208 8.484 1.00 0.00 C ATOM 626 C PHE A 44 -16.292 -6.592 9.731 1.00 0.00 C ATOM 627 O PHE A 44 -16.123 -7.302 10.721 1.00 0.00 O ATOM 628 CB PHE A 44 -18.279 -7.856 8.826 1.00 0.00 C ATOM 629 CG PHE A 44 -19.288 -6.844 9.333 1.00 0.00 C ATOM 630 CD1 PHE A 44 -19.996 -6.045 8.416 1.00 0.00 C ATOM 631 CD2 PHE A 44 -19.492 -6.671 10.715 1.00 0.00 C ATOM 632 CE1 PHE A 44 -20.897 -5.070 8.879 1.00 0.00 C ATOM 633 CE2 PHE A 44 -20.393 -5.696 11.177 1.00 0.00 C ATOM 634 CZ PHE A 44 -21.097 -4.897 10.259 1.00 0.00 C ATOM 0 H PHE A 44 -15.730 -8.902 8.593 1.00 0.00 H new ATOM 0 HA PHE A 44 -17.120 -6.421 7.753 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -18.677 -8.352 7.941 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -18.128 -8.626 9.582 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -19.847 -6.181 7.355 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -18.956 -7.288 11.421 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -21.435 -4.454 8.174 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -20.545 -5.561 12.238 1.00 0.00 H new ATOM 0 HZ PHE A 44 -21.792 -4.150 10.615 1.00 0.00 H new ATOM 644 N PRO A 45 -15.933 -5.296 9.721 1.00 0.00 N ATOM 645 CA PRO A 45 -16.030 -4.369 8.599 1.00 0.00 C ATOM 646 C PRO A 45 -15.010 -4.725 7.502 1.00 0.00 C ATOM 647 O PRO A 45 -13.981 -5.330 7.802 1.00 0.00 O ATOM 648 CB PRO A 45 -15.742 -2.989 9.198 1.00 0.00 C ATOM 649 CG PRO A 45 -14.826 -3.302 10.380 1.00 0.00 C ATOM 650 CD PRO A 45 -15.386 -4.627 10.889 1.00 0.00 C ATOM 0 HA PRO A 45 -17.009 -4.406 8.121 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -15.257 -2.331 8.477 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -16.657 -2.491 9.519 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -13.784 -3.393 10.073 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -14.867 -2.524 11.143 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -14.606 -5.229 11.356 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -16.156 -4.463 11.643 1.00 0.00 H new ATOM 658 N PRO A 46 -15.280 -4.365 6.235 1.00 0.00 N ATOM 659 CA PRO A 46 -14.371 -4.566 5.115 1.00 0.00 C ATOM 660 C PRO A 46 -13.368 -3.409 5.040 1.00 0.00 C ATOM 661 O PRO A 46 -13.769 -2.247 4.993 1.00 0.00 O ATOM 662 CB PRO A 46 -15.280 -4.592 3.883 1.00 0.00 C ATOM 663 CG PRO A 46 -16.412 -3.634 4.261 1.00 0.00 C ATOM 664 CD PRO A 46 -16.555 -3.839 5.770 1.00 0.00 C ATOM 0 HA PRO A 46 -13.783 -5.480 5.203 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -14.754 -4.260 2.988 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -15.653 -5.596 3.680 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -16.164 -2.601 4.017 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -17.335 -3.873 3.733 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -16.793 -2.900 6.269 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -17.366 -4.532 5.993 1.00 0.00 H new ATOM 672 N GLN A 47 -12.066 -3.723 5.017 1.00 0.00 N ATOM 673 CA GLN A 47 -10.988 -2.762 4.834 1.00 0.00 C ATOM 674 C GLN A 47 -10.290 -3.036 3.503 1.00 0.00 C ATOM 675 O GLN A 47 -10.364 -4.146 2.976 1.00 0.00 O ATOM 676 CB GLN A 47 -9.977 -2.882 5.978 1.00 0.00 C ATOM 677 CG GLN A 47 -10.424 -2.183 7.267 1.00 0.00 C ATOM 678 CD GLN A 47 -11.642 -2.853 7.889 1.00 0.00 C ATOM 679 OE1 GLN A 47 -12.712 -2.258 7.960 1.00 0.00 O ATOM 680 NE2 GLN A 47 -11.482 -4.105 8.322 1.00 0.00 N ATOM 0 H GLN A 47 -11.732 -4.680 5.129 1.00 0.00 H new ATOM 0 HA GLN A 47 -11.402 -1.754 4.832 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -9.802 -3.937 6.188 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -9.025 -2.459 5.657 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -9.603 -2.186 7.984 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -10.655 -1.140 7.052 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -10.573 -4.560 8.242 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -12.269 -4.607 8.733 1.00 0.00 H new ATOM 689 N CYS A 48 -9.603 -2.014 2.980 1.00 0.00 N ATOM 690 CA CYS A 48 -8.879 -2.058 1.725 1.00 0.00 C ATOM 691 C CYS A 48 -7.374 -1.926 1.969 1.00 0.00 C ATOM 692 O CYS A 48 -6.936 -1.469 3.027 1.00 0.00 O ATOM 693 CB CYS A 48 -9.416 -0.961 0.809 1.00 0.00 C ATOM 694 SG CYS A 48 -11.135 -1.159 0.267 1.00 0.00 S ATOM 0 H CYS A 48 -9.540 -1.107 3.442 1.00 0.00 H new ATOM 0 HA CYS A 48 -9.031 -3.020 1.235 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -9.325 -0.005 1.326 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -8.780 -0.907 -0.075 1.00 0.00 H new ATOM 699 N ARG A 49 -6.584 -2.368 0.983 1.00 0.00 N ATOM 700 CA ARG A 49 -5.133 -2.438 1.053 1.00 0.00 C ATOM 701 C ARG A 49 -4.571 -2.407 -0.364 1.00 0.00 C ATOM 702 O ARG A 49 -5.164 -2.944 -1.302 1.00 0.00 O ATOM 703 CB ARG A 49 -4.730 -3.705 1.818 1.00 0.00 C ATOM 704 CG ARG A 49 -3.226 -3.981 1.971 1.00 0.00 C ATOM 705 CD ARG A 49 -2.616 -4.833 0.852 1.00 0.00 C ATOM 706 NE ARG A 49 -3.256 -6.150 0.712 1.00 0.00 N ATOM 707 CZ ARG A 49 -3.992 -6.557 -0.338 1.00 0.00 C ATOM 708 NH1 ARG A 49 -4.375 -5.700 -1.293 1.00 0.00 N ATOM 709 NH2 ARG A 49 -4.346 -7.844 -0.438 1.00 0.00 N ATOM 0 H ARG A 49 -6.955 -2.695 0.091 1.00 0.00 H new ATOM 0 HA ARG A 49 -4.721 -1.585 1.592 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -5.167 -3.652 2.815 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -5.182 -4.561 1.317 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -2.698 -3.029 2.013 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -3.057 -4.482 2.924 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -2.698 -4.294 -0.092 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -1.553 -4.972 1.048 1.00 0.00 H new ATOM 0 HE ARG A 49 -3.131 -6.812 1.478 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -4.109 -4.717 -1.233 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -4.933 -6.030 -2.081 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -4.058 -8.509 0.279 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -4.904 -8.159 -1.232 1.00 0.00 H new ATOM 723 N CYS A 50 -3.414 -1.757 -0.497 1.00 0.00 N ATOM 724 CA CYS A 50 -2.747 -1.526 -1.772 1.00 0.00 C ATOM 725 C CYS A 50 -1.769 -2.663 -2.053 1.00 0.00 C ATOM 726 O CYS A 50 -0.860 -2.912 -1.264 1.00 0.00 O ATOM 727 CB CYS A 50 -2.040 -0.165 -1.787 1.00 0.00 C ATOM 728 SG CYS A 50 -1.193 0.188 -3.354 1.00 0.00 S ATOM 0 H CYS A 50 -2.906 -1.369 0.298 1.00 0.00 H new ATOM 0 HA CYS A 50 -3.496 -1.507 -2.564 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.772 0.619 -1.593 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -1.314 -0.131 -0.974 1.00 0.00 H new ATOM 733 N TYR A 51 -1.960 -3.335 -3.192 1.00 0.00 N ATOM 734 CA TYR A 51 -1.231 -4.526 -3.602 1.00 0.00 C ATOM 735 C TYR A 51 -0.185 -4.197 -4.673 1.00 0.00 C ATOM 736 O TYR A 51 0.455 -5.105 -5.198 1.00 0.00 O ATOM 737 CB TYR A 51 -2.241 -5.534 -4.171 1.00 0.00 C ATOM 738 CG TYR A 51 -1.743 -6.965 -4.224 1.00 0.00 C ATOM 739 CD1 TYR A 51 -1.538 -7.678 -3.028 1.00 0.00 C ATOM 740 CD2 TYR A 51 -1.474 -7.583 -5.460 1.00 0.00 C ATOM 741 CE1 TYR A 51 -1.061 -8.999 -3.066 1.00 0.00 C ATOM 742 CE2 TYR A 51 -0.984 -8.901 -5.498 1.00 0.00 C ATOM 743 CZ TYR A 51 -0.776 -9.608 -4.301 1.00 0.00 C ATOM 744 OH TYR A 51 -0.296 -10.885 -4.342 1.00 0.00 O ATOM 0 H TYR A 51 -2.657 -3.047 -3.878 1.00 0.00 H new ATOM 0 HA TYR A 51 -0.709 -4.939 -2.739 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -3.147 -5.501 -3.567 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -2.518 -5.222 -5.178 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -1.748 -7.208 -2.078 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -1.644 -7.044 -6.380 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -0.913 -9.547 -2.147 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -0.768 -9.370 -6.447 1.00 0.00 H new ATOM 0 HH TYR A 51 -0.154 -11.151 -5.274 1.00 0.00 H new ATOM 754 N ASP A 52 -0.002 -2.910 -5.003 1.00 0.00 N ATOM 755 CA ASP A 52 0.989 -2.458 -5.965 1.00 0.00 C ATOM 756 C ASP A 52 2.387 -2.863 -5.497 1.00 0.00 C ATOM 757 O ASP A 52 2.767 -2.575 -4.364 1.00 0.00 O ATOM 758 CB ASP A 52 0.876 -0.937 -6.121 1.00 0.00 C ATOM 759 CG ASP A 52 1.855 -0.344 -7.135 1.00 0.00 C ATOM 760 OD1 ASP A 52 2.252 0.808 -6.977 1.00 0.00 O ATOM 761 OD2 ASP A 52 2.222 -1.144 -8.177 1.00 0.00 O ATOM 0 H ASP A 52 -0.550 -2.151 -4.598 1.00 0.00 H new ATOM 0 HA ASP A 52 0.811 -2.924 -6.934 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -0.141 -0.687 -6.423 1.00 0.00 H new ATOM 0 HB3 ASP A 52 1.044 -0.469 -5.151 1.00 0.00 H new ATOM 767 N ILE A 53 3.136 -3.524 -6.385 1.00 0.00 N ATOM 768 CA ILE A 53 4.482 -4.010 -6.129 1.00 0.00 C ATOM 769 C ILE A 53 5.439 -3.105 -6.898 1.00 0.00 C ATOM 770 O ILE A 53 5.236 -2.873 -8.090 1.00 0.00 O ATOM 771 CB ILE A 53 4.621 -5.469 -6.606 1.00 0.00 C ATOM 772 CG1 ILE A 53 3.510 -6.398 -6.084 1.00 0.00 C ATOM 773 CG2 ILE A 53 6.005 -6.015 -6.232 1.00 0.00 C ATOM 774 CD1 ILE A 53 3.427 -6.470 -4.557 1.00 0.00 C ATOM 0 H ILE A 53 2.807 -3.738 -7.326 1.00 0.00 H new ATOM 0 HA ILE A 53 4.706 -3.990 -5.063 1.00 0.00 H new ATOM 0 HB ILE A 53 4.511 -5.453 -7.690 1.00 0.00 H new ATOM 0 HG12 ILE A 53 2.551 -6.056 -6.474 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.675 -7.401 -6.477 1.00 0.00 H new ATOM 0 HG21 ILE A 53 6.094 -7.046 -6.573 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.776 -5.408 -6.707 1.00 0.00 H new ATOM 0 HG23 ILE A 53 6.130 -5.979 -5.150 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.621 -7.144 -4.268 1.00 0.00 H new ATOM 0 HD12 ILE A 53 4.371 -6.841 -4.158 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.230 -5.476 -4.156 1.00 0.00 H new ATOM 786 N THR A 54 6.472 -2.595 -6.219 1.00 0.00 N ATOM 787 CA THR A 54 7.486 -1.745 -6.830 1.00 0.00 C ATOM 788 C THR A 54 8.847 -2.059 -6.228 1.00 0.00 C ATOM 789 O THR A 54 8.934 -2.489 -5.085 1.00 0.00 O ATOM 790 CB THR A 54 7.161 -0.258 -6.619 1.00 0.00 C ATOM 791 OG1 THR A 54 6.694 -0.026 -5.306 1.00 0.00 O ATOM 792 CG2 THR A 54 6.111 0.246 -7.609 1.00 0.00 C ATOM 0 H THR A 54 6.624 -2.764 -5.225 1.00 0.00 H new ATOM 0 HA THR A 54 7.500 -1.945 -7.901 1.00 0.00 H new ATOM 0 HB THR A 54 8.090 0.288 -6.785 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.458 0.082 -4.701 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.912 1.301 -7.423 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.480 0.120 -8.627 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.190 -0.324 -7.484 1.00 0.00 H new ATOM 800 N ASP A 55 9.913 -1.804 -6.991 1.00 0.00 N ATOM 801 CA ASP A 55 11.282 -1.909 -6.507 1.00 0.00 C ATOM 802 C ASP A 55 11.534 -0.908 -5.380 1.00 0.00 C ATOM 803 O ASP A 55 12.198 -1.232 -4.398 1.00 0.00 O ATOM 804 CB ASP A 55 12.247 -1.677 -7.672 1.00 0.00 C ATOM 805 CG ASP A 55 12.069 -2.725 -8.767 1.00 0.00 C ATOM 806 OD1 ASP A 55 11.309 -2.488 -9.704 1.00 0.00 O ATOM 807 OD2 ASP A 55 12.778 -3.879 -8.619 1.00 0.00 O ATOM 0 H ASP A 55 9.845 -1.517 -7.968 1.00 0.00 H new ATOM 0 HA ASP A 55 11.447 -2.908 -6.102 1.00 0.00 H new ATOM 0 HB2 ASP A 55 12.083 -0.683 -8.089 1.00 0.00 H new ATOM 0 HB3 ASP A 55 13.273 -1.703 -7.306 1.00 0.00 H new ATOM 813 N PHE A 56 10.985 0.302 -5.529 1.00 0.00 N ATOM 814 CA PHE A 56 11.004 1.345 -4.511 1.00 0.00 C ATOM 815 C PHE A 56 9.789 1.207 -3.598 1.00 0.00 C ATOM 816 O PHE A 56 8.973 0.302 -3.760 1.00 0.00 O ATOM 817 CB PHE A 56 11.022 2.728 -5.182 1.00 0.00 C ATOM 818 CG PHE A 56 9.875 2.993 -6.144 1.00 0.00 C ATOM 819 CD1 PHE A 56 9.995 2.638 -7.502 1.00 0.00 C ATOM 820 CD2 PHE A 56 8.689 3.597 -5.684 1.00 0.00 C ATOM 821 CE1 PHE A 56 8.933 2.877 -8.390 1.00 0.00 C ATOM 822 CE2 PHE A 56 7.629 3.840 -6.574 1.00 0.00 C ATOM 823 CZ PHE A 56 7.751 3.481 -7.927 1.00 0.00 C ATOM 0 H PHE A 56 10.505 0.585 -6.383 1.00 0.00 H new ATOM 0 HA PHE A 56 11.904 1.239 -3.905 1.00 0.00 H new ATOM 0 HB2 PHE A 56 11.008 3.492 -4.405 1.00 0.00 H new ATOM 0 HB3 PHE A 56 11.962 2.840 -5.722 1.00 0.00 H new ATOM 0 HD1 PHE A 56 10.905 2.181 -7.861 1.00 0.00 H new ATOM 0 HD2 PHE A 56 8.594 3.874 -4.645 1.00 0.00 H new ATOM 0 HE1 PHE A 56 9.025 2.597 -9.429 1.00 0.00 H new ATOM 0 HE2 PHE A 56 6.720 4.303 -6.218 1.00 0.00 H new ATOM 0 HZ PHE A 56 6.937 3.669 -8.611 1.00 0.00 H new ATOM 833 N CYS A 57 9.655 2.150 -2.663 1.00 0.00 N ATOM 834 CA CYS A 57 8.431 2.364 -1.911 1.00 0.00 C ATOM 835 C CYS A 57 8.327 3.824 -1.483 1.00 0.00 C ATOM 836 O CYS A 57 9.339 4.506 -1.325 1.00 0.00 O ATOM 837 CB CYS A 57 8.367 1.431 -0.704 1.00 0.00 C ATOM 838 SG CYS A 57 6.705 1.321 0.003 1.00 0.00 S ATOM 0 H CYS A 57 10.407 2.791 -2.409 1.00 0.00 H new ATOM 0 HA CYS A 57 7.581 2.133 -2.553 1.00 0.00 H new ATOM 0 HB2 CYS A 57 8.698 0.436 -1.001 1.00 0.00 H new ATOM 0 HB3 CYS A 57 9.060 1.783 0.060 1.00 0.00 H new ATOM 843 N TYR A 58 7.090 4.290 -1.299 1.00 0.00 N ATOM 844 CA TYR A 58 6.775 5.620 -0.812 1.00 0.00 C ATOM 845 C TYR A 58 7.070 5.697 0.692 1.00 0.00 C ATOM 846 O TYR A 58 7.024 4.671 1.370 1.00 0.00 O ATOM 847 CB TYR A 58 5.295 5.889 -1.102 1.00 0.00 C ATOM 848 CG TYR A 58 4.939 5.866 -2.576 1.00 0.00 C ATOM 849 CD1 TYR A 58 5.086 7.030 -3.352 1.00 0.00 C ATOM 850 CD2 TYR A 58 4.479 4.678 -3.177 1.00 0.00 C ATOM 851 CE1 TYR A 58 4.786 7.005 -4.726 1.00 0.00 C ATOM 852 CE2 TYR A 58 4.200 4.648 -4.554 1.00 0.00 C ATOM 853 CZ TYR A 58 4.345 5.814 -5.327 1.00 0.00 C ATOM 854 OH TYR A 58 4.060 5.789 -6.661 1.00 0.00 O ATOM 0 H TYR A 58 6.260 3.730 -1.493 1.00 0.00 H new ATOM 0 HA TYR A 58 7.384 6.375 -1.309 1.00 0.00 H new ATOM 0 HB2 TYR A 58 4.693 5.144 -0.582 1.00 0.00 H new ATOM 0 HB3 TYR A 58 5.026 6.861 -0.689 1.00 0.00 H new ATOM 0 HD1 TYR A 58 5.430 7.945 -2.892 1.00 0.00 H new ATOM 0 HD2 TYR A 58 4.341 3.789 -2.579 1.00 0.00 H new ATOM 0 HE1 TYR A 58 4.895 7.901 -5.319 1.00 0.00 H new ATOM 0 HE2 TYR A 58 3.874 3.729 -5.019 1.00 0.00 H new ATOM 0 HH TYR A 58 3.769 4.889 -6.917 1.00 0.00 H new ATOM 864 N PRO A 59 7.375 6.890 1.231 1.00 0.00 N ATOM 865 CA PRO A 59 7.698 7.067 2.641 1.00 0.00 C ATOM 866 C PRO A 59 6.448 6.932 3.520 1.00 0.00 C ATOM 867 O PRO A 59 5.347 6.691 3.023 1.00 0.00 O ATOM 868 CB PRO A 59 8.331 8.459 2.734 1.00 0.00 C ATOM 869 CG PRO A 59 7.641 9.221 1.604 1.00 0.00 C ATOM 870 CD PRO A 59 7.486 8.154 0.520 1.00 0.00 C ATOM 0 HA PRO A 59 8.381 6.301 3.007 1.00 0.00 H new ATOM 0 HB2 PRO A 59 8.149 8.922 3.704 1.00 0.00 H new ATOM 0 HB3 PRO A 59 9.412 8.422 2.596 1.00 0.00 H new ATOM 0 HG2 PRO A 59 6.677 9.623 1.917 1.00 0.00 H new ATOM 0 HG3 PRO A 59 8.241 10.063 1.259 1.00 0.00 H new ATOM 0 HD2 PRO A 59 6.602 8.340 -0.090 1.00 0.00 H new ATOM 0 HD3 PRO A 59 8.343 8.151 -0.153 1.00 0.00 H new ATOM 878 N SER A 60 6.635 7.076 4.840 1.00 0.00 N ATOM 879 CA SER A 60 5.601 6.904 5.842 1.00 0.00 C ATOM 880 C SER A 60 4.397 7.803 5.585 1.00 0.00 C ATOM 881 O SER A 60 4.542 8.984 5.273 1.00 0.00 O ATOM 882 CB SER A 60 6.163 7.144 7.244 1.00 0.00 C ATOM 883 OG SER A 60 7.305 7.977 7.218 1.00 0.00 O ATOM 0 H SER A 60 7.540 7.323 5.240 1.00 0.00 H new ATOM 0 HA SER A 60 5.255 5.873 5.774 1.00 0.00 H new ATOM 0 HB2 SER A 60 5.396 7.599 7.870 1.00 0.00 H new ATOM 0 HB3 SER A 60 6.421 6.188 7.700 1.00 0.00 H new ATOM 0 HG SER A 60 7.635 8.109 8.131 1.00 0.00 H new ATOM 889 N CYS A 61 3.210 7.215 5.745 1.00 0.00 N ATOM 890 CA CYS A 61 1.932 7.899 5.597 1.00 0.00 C ATOM 891 C CYS A 61 1.513 8.552 6.909 1.00 0.00 C ATOM 892 O CYS A 61 2.154 8.338 7.937 1.00 0.00 O ATOM 893 CB CYS A 61 0.869 6.910 5.086 1.00 0.00 C ATOM 894 SG CYS A 61 -0.305 7.433 3.798 1.00 0.00 S ATOM 0 H CYS A 61 3.113 6.229 5.986 1.00 0.00 H new ATOM 0 HA CYS A 61 2.035 8.697 4.861 1.00 0.00 H new ATOM 0 HB2 CYS A 61 1.395 6.032 4.710 1.00 0.00 H new ATOM 0 HB3 CYS A 61 0.284 6.587 5.947 1.00 0.00 H new