USER MOD reduce.3.24.130724 H: found=0, std=0, add=479, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 478 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 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 TYR OH : rot 74:sc= -0.0246 USER MOD Single : A 15 SER OG : rot 180:sc= 0.0982 USER MOD Single : A 16 HIS : no HD1:sc= -0.521 X(o=-0.52,f=-0.29) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.839 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 161:sc= 0.00434 USER MOD Single : A 30 THR OG1 : rot 70:sc= 0.307 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -0.411 X(o=-0.41,f=-0.86) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= -0.325 USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 132:sc= -0.235 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ -154:sc=-0.00915 (180deg=-0.431) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot -180:sc= 0.466 USER MOD Single : A 52 HIS : no HD1:sc= -0.722 X(o=-0.72,f=-0.63) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= 0.31 K(o=0.31,f=-0.33) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 TYR OH : rot -79:sc= 0.299 USER MOD Single : A 63 SER OG : rot -102:sc= 0.625 USER MOD ----------------------------------------------------------------- ATOM 137 N CYS A 10 9.892 -3.166 -3.806 1.00 0.00 N ATOM 138 CA CYS A 10 8.911 -3.285 -4.919 1.00 0.00 C ATOM 139 C CYS A 10 7.747 -4.188 -4.502 1.00 0.00 C ATOM 140 O CYS A 10 7.644 -4.595 -3.362 1.00 0.00 O ATOM 141 CB CYS A 10 9.697 -3.916 -6.067 1.00 0.00 C ATOM 142 SG CYS A 10 11.110 -2.864 -6.484 1.00 0.00 S ATOM 0 HA CYS A 10 8.480 -2.324 -5.199 1.00 0.00 H new ATOM 0 HB2 CYS A 10 10.042 -4.910 -5.782 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.053 -4.040 -6.938 1.00 0.00 H new ATOM 147 N CYS A 11 6.870 -4.502 -5.415 1.00 0.00 N ATOM 148 CA CYS A 11 5.714 -5.377 -5.067 1.00 0.00 C ATOM 149 C CYS A 11 5.587 -6.524 -6.073 1.00 0.00 C ATOM 150 O CYS A 11 5.157 -6.335 -7.193 1.00 0.00 O ATOM 151 CB CYS A 11 4.493 -4.463 -5.138 1.00 0.00 C ATOM 152 SG CYS A 11 4.391 -3.484 -3.619 1.00 0.00 S ATOM 0 H CYS A 11 6.903 -4.191 -6.386 1.00 0.00 H new ATOM 0 HA CYS A 11 5.827 -5.835 -4.084 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.566 -3.805 -6.004 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.587 -5.056 -5.264 1.00 0.00 H new ATOM 157 N PHE A 12 5.954 -7.712 -5.678 1.00 0.00 N ATOM 158 CA PHE A 12 5.853 -8.873 -6.603 1.00 0.00 C ATOM 159 C PHE A 12 4.796 -9.858 -6.099 1.00 0.00 C ATOM 160 O PHE A 12 4.877 -11.048 -6.335 1.00 0.00 O ATOM 161 CB PHE A 12 7.240 -9.518 -6.589 1.00 0.00 C ATOM 162 CG PHE A 12 7.614 -9.890 -5.174 1.00 0.00 C ATOM 163 CD1 PHE A 12 7.201 -11.116 -4.639 1.00 0.00 C ATOM 164 CD2 PHE A 12 8.379 -9.010 -4.397 1.00 0.00 C ATOM 165 CE1 PHE A 12 7.550 -11.461 -3.328 1.00 0.00 C ATOM 166 CE2 PHE A 12 8.728 -9.356 -3.086 1.00 0.00 C ATOM 167 CZ PHE A 12 8.313 -10.582 -2.552 1.00 0.00 C ATOM 0 H PHE A 12 6.321 -7.928 -4.751 1.00 0.00 H new ATOM 0 HA PHE A 12 5.556 -8.575 -7.608 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.245 -10.405 -7.222 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.977 -8.828 -7.001 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.613 -11.796 -5.238 1.00 0.00 H new ATOM 0 HD2 PHE A 12 8.699 -8.065 -4.809 1.00 0.00 H new ATOM 0 HE1 PHE A 12 7.230 -12.406 -2.915 1.00 0.00 H new ATOM 0 HE2 PHE A 12 9.317 -8.677 -2.487 1.00 0.00 H new ATOM 0 HZ PHE A 12 8.582 -10.849 -1.541 1.00 0.00 H new ATOM 177 N GLN A 13 3.804 -9.371 -5.407 1.00 0.00 N ATOM 178 CA GLN A 13 2.739 -10.273 -4.887 1.00 0.00 C ATOM 179 C GLN A 13 1.457 -9.476 -4.631 1.00 0.00 C ATOM 180 O GLN A 13 1.498 -8.333 -4.219 1.00 0.00 O ATOM 181 CB GLN A 13 3.297 -10.834 -3.579 1.00 0.00 C ATOM 182 CG GLN A 13 2.684 -12.209 -3.309 1.00 0.00 C ATOM 183 CD GLN A 13 2.695 -12.490 -1.806 1.00 0.00 C ATOM 184 OE1 GLN A 13 3.585 -13.149 -1.306 1.00 0.00 O ATOM 185 NE2 GLN A 13 1.738 -12.013 -1.059 1.00 0.00 N ATOM 0 H GLN A 13 3.685 -8.384 -5.179 1.00 0.00 H new ATOM 0 HA GLN A 13 2.485 -11.066 -5.591 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.382 -10.914 -3.639 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.072 -10.156 -2.755 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.663 -12.244 -3.688 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.246 -12.979 -3.837 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.991 -11.460 -1.479 1.00 0.00 H new ATOM 0 HE22 GLN A 13 1.737 -12.193 -0.055 1.00 0.00 H new ATOM 194 N TYR A 14 0.319 -10.066 -4.876 1.00 0.00 N ATOM 195 CA TYR A 14 -0.960 -9.337 -4.652 1.00 0.00 C ATOM 196 C TYR A 14 -1.970 -10.240 -3.938 1.00 0.00 C ATOM 197 O TYR A 14 -2.346 -11.283 -4.433 1.00 0.00 O ATOM 198 CB TYR A 14 -1.457 -8.973 -6.052 1.00 0.00 C ATOM 199 CG TYR A 14 -0.438 -8.089 -6.729 1.00 0.00 C ATOM 200 CD1 TYR A 14 0.078 -6.975 -6.057 1.00 0.00 C ATOM 201 CD2 TYR A 14 -0.009 -8.383 -8.029 1.00 0.00 C ATOM 202 CE1 TYR A 14 1.024 -6.155 -6.685 1.00 0.00 C ATOM 203 CE2 TYR A 14 0.936 -7.563 -8.657 1.00 0.00 C ATOM 204 CZ TYR A 14 1.452 -6.449 -7.985 1.00 0.00 C ATOM 205 OH TYR A 14 2.382 -5.640 -8.603 1.00 0.00 O ATOM 0 H TYR A 14 0.220 -11.021 -5.221 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.828 -8.456 -4.024 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.619 -9.877 -6.639 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.416 -8.459 -5.988 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.253 -6.748 -5.054 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.407 -9.243 -8.547 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.423 -5.296 -6.166 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.267 -7.790 -9.660 1.00 0.00 H new ATOM 0 HH TYR A 14 3.267 -5.802 -8.214 1.00 0.00 H new ATOM 215 N SER A 15 -2.414 -9.844 -2.775 1.00 0.00 N ATOM 216 CA SER A 15 -3.401 -10.677 -2.029 1.00 0.00 C ATOM 217 C SER A 15 -4.793 -10.535 -2.650 1.00 0.00 C ATOM 218 O SER A 15 -4.966 -9.897 -3.670 1.00 0.00 O ATOM 219 CB SER A 15 -3.390 -10.124 -0.603 1.00 0.00 C ATOM 220 OG SER A 15 -3.304 -8.705 -0.652 1.00 0.00 O ATOM 0 H SER A 15 -2.136 -8.980 -2.310 1.00 0.00 H new ATOM 0 HA SER A 15 -3.149 -11.737 -2.057 1.00 0.00 H new ATOM 0 HB2 SER A 15 -4.294 -10.427 -0.076 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.545 -10.532 -0.048 1.00 0.00 H new ATOM 0 HG SER A 15 -3.298 -8.346 0.260 1.00 0.00 H new ATOM 226 N HIS A 16 -5.788 -11.124 -2.045 1.00 0.00 N ATOM 227 CA HIS A 16 -7.167 -11.022 -2.603 1.00 0.00 C ATOM 228 C HIS A 16 -8.202 -11.113 -1.478 1.00 0.00 C ATOM 229 O HIS A 16 -9.292 -11.617 -1.664 1.00 0.00 O ATOM 230 CB HIS A 16 -7.301 -12.214 -3.551 1.00 0.00 C ATOM 231 CG HIS A 16 -7.325 -11.726 -4.973 1.00 0.00 C ATOM 232 ND1 HIS A 16 -6.966 -12.537 -6.039 1.00 0.00 N ATOM 233 CD2 HIS A 16 -7.664 -10.514 -5.522 1.00 0.00 C ATOM 234 CE1 HIS A 16 -7.098 -11.810 -7.164 1.00 0.00 C ATOM 235 NE2 HIS A 16 -7.520 -10.569 -6.905 1.00 0.00 N ATOM 0 H HIS A 16 -5.706 -11.672 -1.188 1.00 0.00 H new ATOM 0 HA HIS A 16 -7.336 -10.074 -3.114 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -6.469 -12.902 -3.406 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -8.214 -12.767 -3.330 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -7.993 -9.649 -4.965 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -6.888 -12.184 -8.155 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -7.698 -9.822 -7.577 1.00 0.00 H new ATOM 243 N LYS A 17 -7.871 -10.628 -0.313 1.00 0.00 N ATOM 244 CA LYS A 17 -8.835 -10.685 0.821 1.00 0.00 C ATOM 245 C LYS A 17 -8.905 -9.322 1.522 1.00 0.00 C ATOM 246 O LYS A 17 -7.923 -8.606 1.574 1.00 0.00 O ATOM 247 CB LYS A 17 -8.276 -11.751 1.764 1.00 0.00 C ATOM 248 CG LYS A 17 -8.309 -13.114 1.070 1.00 0.00 C ATOM 249 CD LYS A 17 -7.785 -14.189 2.024 1.00 0.00 C ATOM 250 CE LYS A 17 -8.965 -14.901 2.691 1.00 0.00 C ATOM 251 NZ LYS A 17 -8.618 -16.349 2.642 1.00 0.00 N ATOM 0 H LYS A 17 -6.973 -10.194 -0.098 1.00 0.00 H new ATOM 0 HA LYS A 17 -9.847 -10.925 0.494 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.254 -11.500 2.048 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.863 -11.784 2.682 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.327 -13.352 0.762 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.700 -13.088 0.166 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.174 -14.908 1.478 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.144 -13.737 2.781 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -9.101 -14.562 3.718 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -9.897 -14.700 2.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.380 -16.904 3.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.501 -16.645 1.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.730 -16.511 3.159 1.00 0.00 H new ATOM 265 N PRO A 18 -10.066 -9.001 2.040 1.00 0.00 N ATOM 266 CA PRO A 18 -10.250 -7.706 2.738 1.00 0.00 C ATOM 267 C PRO A 18 -9.568 -7.726 4.108 1.00 0.00 C ATOM 268 O PRO A 18 -9.984 -8.422 5.012 1.00 0.00 O ATOM 269 CB PRO A 18 -11.765 -7.585 2.884 1.00 0.00 C ATOM 270 CG PRO A 18 -12.274 -8.990 2.848 1.00 0.00 C ATOM 271 CD PRO A 18 -11.301 -9.799 2.026 1.00 0.00 C ATOM 0 HA PRO A 18 -9.811 -6.867 2.198 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -12.033 -7.093 3.819 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -12.192 -6.990 2.077 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -12.355 -9.395 3.857 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -13.271 -9.026 2.409 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -11.141 -10.787 2.457 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -11.667 -9.949 1.010 1.00 0.00 H new ATOM 279 N LEU A 19 -8.523 -6.961 4.265 1.00 0.00 N ATOM 280 CA LEU A 19 -7.811 -6.924 5.574 1.00 0.00 C ATOM 281 C LEU A 19 -8.691 -6.237 6.624 1.00 0.00 C ATOM 282 O LEU A 19 -9.370 -5.277 6.320 1.00 0.00 O ATOM 283 CB LEU A 19 -6.551 -6.095 5.303 1.00 0.00 C ATOM 284 CG LEU A 19 -5.534 -6.310 6.425 1.00 0.00 C ATOM 285 CD1 LEU A 19 -4.967 -7.727 6.339 1.00 0.00 C ATOM 286 CD2 LEU A 19 -4.397 -5.295 6.278 1.00 0.00 C ATOM 0 H LEU A 19 -8.130 -6.358 3.542 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.574 -7.917 5.955 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.115 -6.382 4.346 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.809 -5.038 5.232 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.023 -6.175 7.390 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.243 -7.878 7.139 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.777 -8.450 6.441 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.477 -7.865 5.375 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.670 -5.445 7.076 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.910 -5.432 5.313 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.801 -4.285 6.340 1.00 0.00 H new ATOM 298 N PRO A 20 -8.652 -6.743 7.831 1.00 0.00 N ATOM 299 CA PRO A 20 -9.464 -6.149 8.922 1.00 0.00 C ATOM 300 C PRO A 20 -8.959 -4.741 9.245 1.00 0.00 C ATOM 301 O PRO A 20 -7.875 -4.559 9.763 1.00 0.00 O ATOM 302 CB PRO A 20 -9.252 -7.110 10.093 1.00 0.00 C ATOM 303 CG PRO A 20 -7.951 -7.781 9.799 1.00 0.00 C ATOM 304 CD PRO A 20 -7.863 -7.891 8.301 1.00 0.00 C ATOM 0 HA PRO A 20 -10.519 -6.036 8.671 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -9.217 -6.576 11.043 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -10.064 -7.834 10.164 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.117 -7.203 10.196 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.907 -8.766 10.265 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.831 -7.839 7.954 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.273 -8.835 7.942 1.00 0.00 H new ATOM 312 N TRP A 21 -9.744 -3.743 8.925 1.00 0.00 N ATOM 313 CA TRP A 21 -9.333 -2.329 9.186 1.00 0.00 C ATOM 314 C TRP A 21 -8.742 -2.181 10.592 1.00 0.00 C ATOM 315 O TRP A 21 -7.919 -1.322 10.839 1.00 0.00 O ATOM 316 CB TRP A 21 -10.623 -1.522 9.038 1.00 0.00 C ATOM 317 CG TRP A 21 -11.044 -1.549 7.604 1.00 0.00 C ATOM 318 CD1 TRP A 21 -11.895 -2.451 7.059 1.00 0.00 C ATOM 319 CD2 TRP A 21 -10.642 -0.662 6.521 1.00 0.00 C ATOM 320 NE1 TRP A 21 -12.040 -2.171 5.712 1.00 0.00 N ATOM 321 CE2 TRP A 21 -11.289 -1.078 5.334 1.00 0.00 C ATOM 322 CE3 TRP A 21 -9.788 0.453 6.455 1.00 0.00 C ATOM 323 CZ2 TRP A 21 -11.095 -0.413 4.123 1.00 0.00 C ATOM 324 CZ3 TRP A 21 -9.591 1.127 5.237 1.00 0.00 C ATOM 325 CH2 TRP A 21 -10.244 0.694 4.074 1.00 0.00 C ATOM 0 H TRP A 21 -10.661 -3.848 8.490 1.00 0.00 H new ATOM 0 HA TRP A 21 -8.556 -1.989 8.501 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -11.406 -1.942 9.670 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -10.466 -0.495 9.366 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -12.381 -3.257 7.589 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -12.630 -2.707 5.076 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -9.280 0.794 7.345 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -11.599 -0.751 3.230 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -8.933 1.983 5.197 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -10.089 1.216 3.141 1.00 0.00 H new ATOM 336 N THR A 22 -9.136 -3.020 11.507 1.00 0.00 N ATOM 337 CA THR A 22 -8.569 -2.926 12.882 1.00 0.00 C ATOM 338 C THR A 22 -7.051 -3.103 12.815 1.00 0.00 C ATOM 339 O THR A 22 -6.309 -2.485 13.552 1.00 0.00 O ATOM 340 CB THR A 22 -9.212 -4.072 13.664 1.00 0.00 C ATOM 341 OG1 THR A 22 -9.214 -5.253 12.867 1.00 0.00 O ATOM 342 CG2 THR A 22 -10.646 -3.691 14.045 1.00 0.00 C ATOM 0 H THR A 22 -9.821 -3.762 11.365 1.00 0.00 H new ATOM 0 HA THR A 22 -8.767 -1.964 13.354 1.00 0.00 H new ATOM 0 HB THR A 22 -8.640 -4.259 14.573 1.00 0.00 H new ATOM 0 HG1 THR A 22 -9.625 -5.987 13.370 1.00 0.00 H new ATOM 0 HG21 THR A 22 -11.104 -4.508 14.602 1.00 0.00 H new ATOM 0 HG22 THR A 22 -10.632 -2.793 14.663 1.00 0.00 H new ATOM 0 HG23 THR A 22 -11.224 -3.500 13.141 1.00 0.00 H new ATOM 350 N TRP A 23 -6.586 -3.940 11.927 1.00 0.00 N ATOM 351 CA TRP A 23 -5.120 -4.159 11.796 1.00 0.00 C ATOM 352 C TRP A 23 -4.566 -3.381 10.596 1.00 0.00 C ATOM 353 O TRP A 23 -3.413 -3.520 10.241 1.00 0.00 O ATOM 354 CB TRP A 23 -4.963 -5.666 11.573 1.00 0.00 C ATOM 355 CG TRP A 23 -4.823 -6.370 12.888 1.00 0.00 C ATOM 356 CD1 TRP A 23 -5.351 -5.951 14.063 1.00 0.00 C ATOM 357 CD2 TRP A 23 -4.121 -7.615 13.179 1.00 0.00 C ATOM 358 NE1 TRP A 23 -5.015 -6.855 15.054 1.00 0.00 N ATOM 359 CE2 TRP A 23 -4.257 -7.898 14.559 1.00 0.00 C ATOM 360 CE3 TRP A 23 -3.385 -8.515 12.388 1.00 0.00 C ATOM 361 CZ2 TRP A 23 -3.685 -9.034 15.133 1.00 0.00 C ATOM 362 CZ3 TRP A 23 -2.807 -9.660 12.962 1.00 0.00 C ATOM 363 CH2 TRP A 23 -2.957 -9.918 14.332 1.00 0.00 C ATOM 0 H TRP A 23 -7.163 -4.483 11.285 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.575 -3.814 12.675 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -5.828 -6.054 11.035 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.088 -5.860 10.953 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -5.939 -5.056 14.203 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -5.293 -6.763 16.031 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.263 -8.325 11.332 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -3.804 -9.229 16.189 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.244 -10.345 12.345 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -2.510 -10.799 14.768 1.00 0.00 H new ATOM 374 N VAL A 24 -5.370 -2.561 9.968 1.00 0.00 N ATOM 375 CA VAL A 24 -4.865 -1.781 8.802 1.00 0.00 C ATOM 376 C VAL A 24 -4.430 -0.387 9.259 1.00 0.00 C ATOM 377 O VAL A 24 -5.032 0.205 10.133 1.00 0.00 O ATOM 378 CB VAL A 24 -6.038 -1.695 7.828 1.00 0.00 C ATOM 379 CG1 VAL A 24 -5.591 -0.953 6.566 1.00 0.00 C ATOM 380 CG2 VAL A 24 -6.482 -3.111 7.451 1.00 0.00 C ATOM 0 H VAL A 24 -6.347 -2.400 10.211 1.00 0.00 H new ATOM 0 HA VAL A 24 -3.998 -2.249 8.335 1.00 0.00 H new ATOM 0 HB VAL A 24 -6.866 -1.161 8.294 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -6.425 -0.889 5.867 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.262 0.052 6.832 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -4.767 -1.493 6.099 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -7.320 -3.057 6.756 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -5.653 -3.639 6.980 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -6.790 -3.647 8.349 1.00 0.00 H new ATOM 390 N ARG A 25 -3.379 0.135 8.689 1.00 0.00 N ATOM 391 CA ARG A 25 -2.902 1.483 9.112 1.00 0.00 C ATOM 392 C ARG A 25 -2.956 2.478 7.947 1.00 0.00 C ATOM 393 O ARG A 25 -3.583 3.515 8.040 1.00 0.00 O ATOM 394 CB ARG A 25 -1.458 1.258 9.560 1.00 0.00 C ATOM 395 CG ARG A 25 -0.918 2.531 10.216 1.00 0.00 C ATOM 396 CD ARG A 25 0.532 2.304 10.648 1.00 0.00 C ATOM 397 NE ARG A 25 1.210 3.611 10.425 1.00 0.00 N ATOM 398 CZ ARG A 25 1.370 4.441 11.419 1.00 0.00 C ATOM 399 NH1 ARG A 25 0.420 5.283 11.723 1.00 0.00 N ATOM 400 NH2 ARG A 25 2.477 4.429 12.110 1.00 0.00 N ATOM 0 H ARG A 25 -2.832 -0.310 7.952 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.523 1.906 9.902 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.410 0.427 10.263 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.839 0.988 8.704 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.974 3.366 9.517 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.529 2.796 11.079 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.590 2.003 11.694 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.999 1.512 10.062 1.00 0.00 H new ATOM 0 HE ARG A 25 1.549 3.857 9.495 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.446 5.291 11.184 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.543 5.932 12.500 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.219 3.770 11.873 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.600 5.079 12.887 1.00 0.00 H new ATOM 414 N SER A 26 -2.300 2.184 6.856 1.00 0.00 N ATOM 415 CA SER A 26 -2.321 3.137 5.706 1.00 0.00 C ATOM 416 C SER A 26 -1.886 2.441 4.413 1.00 0.00 C ATOM 417 O SER A 26 -1.837 1.230 4.334 1.00 0.00 O ATOM 418 CB SER A 26 -1.323 4.228 6.089 1.00 0.00 C ATOM 419 OG SER A 26 -0.124 3.624 6.552 1.00 0.00 O ATOM 0 H SER A 26 -1.755 1.334 6.711 1.00 0.00 H new ATOM 0 HA SER A 26 -3.319 3.534 5.521 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.115 4.865 5.229 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.745 4.867 6.864 1.00 0.00 H new ATOM 0 HG SER A 26 0.520 4.321 6.797 1.00 0.00 H new ATOM 425 N TYR A 27 -1.573 3.201 3.394 1.00 0.00 N ATOM 426 CA TYR A 27 -1.146 2.583 2.107 1.00 0.00 C ATOM 427 C TYR A 27 -0.018 3.415 1.468 1.00 0.00 C ATOM 428 O TYR A 27 0.463 4.372 2.040 1.00 0.00 O ATOM 429 CB TYR A 27 -2.436 2.552 1.246 1.00 0.00 C ATOM 430 CG TYR A 27 -2.357 3.491 0.056 1.00 0.00 C ATOM 431 CD1 TYR A 27 -2.451 4.873 0.249 1.00 0.00 C ATOM 432 CD2 TYR A 27 -2.187 2.973 -1.234 1.00 0.00 C ATOM 433 CE1 TYR A 27 -2.375 5.740 -0.849 1.00 0.00 C ATOM 434 CE2 TYR A 27 -2.111 3.840 -2.331 1.00 0.00 C ATOM 435 CZ TYR A 27 -2.205 5.223 -2.139 1.00 0.00 C ATOM 436 OH TYR A 27 -2.129 6.077 -3.220 1.00 0.00 O ATOM 0 H TYR A 27 -1.595 4.221 3.400 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.732 1.581 2.221 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.610 1.536 0.893 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.290 2.825 1.865 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -2.582 5.272 1.244 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.115 1.906 -1.383 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -2.448 6.807 -0.700 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -1.980 3.441 -3.326 1.00 0.00 H new ATOM 0 HH TYR A 27 -1.717 5.611 -3.977 1.00 0.00 H new ATOM 446 N GLU A 28 0.388 3.053 0.279 1.00 0.00 N ATOM 447 CA GLU A 28 1.471 3.810 -0.417 1.00 0.00 C ATOM 448 C GLU A 28 1.711 3.210 -1.807 1.00 0.00 C ATOM 449 O GLU A 28 1.403 2.061 -2.056 1.00 0.00 O ATOM 450 CB GLU A 28 2.713 3.642 0.458 1.00 0.00 C ATOM 451 CG GLU A 28 3.069 2.158 0.560 1.00 0.00 C ATOM 452 CD GLU A 28 4.396 2.004 1.305 1.00 0.00 C ATOM 453 OE1 GLU A 28 4.658 2.812 2.180 1.00 0.00 O ATOM 454 OE2 GLU A 28 5.127 1.079 0.987 1.00 0.00 O ATOM 0 H GLU A 28 0.014 2.261 -0.243 1.00 0.00 H new ATOM 0 HA GLU A 28 1.217 4.861 -0.554 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.548 4.199 0.033 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.529 4.052 1.451 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.280 1.619 1.084 1.00 0.00 H new ATOM 0 HG3 GLU A 28 3.146 1.722 -0.436 1.00 0.00 H new ATOM 461 N PHE A 29 2.258 3.974 -2.714 1.00 0.00 N ATOM 462 CA PHE A 29 2.511 3.433 -4.082 1.00 0.00 C ATOM 463 C PHE A 29 3.973 3.002 -4.222 1.00 0.00 C ATOM 464 O PHE A 29 4.869 3.618 -3.681 1.00 0.00 O ATOM 465 CB PHE A 29 2.199 4.588 -5.036 1.00 0.00 C ATOM 466 CG PHE A 29 1.115 4.164 -5.999 1.00 0.00 C ATOM 467 CD1 PHE A 29 1.330 3.084 -6.864 1.00 0.00 C ATOM 468 CD2 PHE A 29 -0.105 4.851 -6.027 1.00 0.00 C ATOM 469 CE1 PHE A 29 0.325 2.690 -7.756 1.00 0.00 C ATOM 470 CE2 PHE A 29 -1.109 4.457 -6.919 1.00 0.00 C ATOM 471 CZ PHE A 29 -0.895 3.377 -7.783 1.00 0.00 C ATOM 0 H PHE A 29 2.539 4.944 -2.569 1.00 0.00 H new ATOM 0 HA PHE A 29 1.900 2.555 -4.294 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.878 5.464 -4.472 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.097 4.874 -5.584 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.271 2.555 -6.843 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.271 5.684 -5.361 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.491 1.857 -8.423 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.050 4.987 -6.941 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.671 3.073 -8.470 1.00 0.00 H new ATOM 481 N THR A 30 4.219 1.944 -4.947 1.00 0.00 N ATOM 482 CA THR A 30 5.622 1.467 -5.124 1.00 0.00 C ATOM 483 C THR A 30 6.521 2.613 -5.597 1.00 0.00 C ATOM 484 O THR A 30 6.062 3.706 -5.861 1.00 0.00 O ATOM 485 CB THR A 30 5.533 0.381 -6.195 1.00 0.00 C ATOM 486 OG1 THR A 30 4.593 0.772 -7.185 1.00 0.00 O ATOM 487 CG2 THR A 30 5.088 -0.934 -5.555 1.00 0.00 C ATOM 0 H THR A 30 3.509 1.389 -5.425 1.00 0.00 H new ATOM 0 HA THR A 30 6.051 1.094 -4.194 1.00 0.00 H new ATOM 0 HB THR A 30 6.511 0.243 -6.657 1.00 0.00 H new ATOM 0 HG1 THR A 30 4.955 1.521 -7.702 1.00 0.00 H new ATOM 0 HG21 THR A 30 5.025 -1.708 -6.320 1.00 0.00 H new ATOM 0 HG22 THR A 30 5.811 -1.232 -4.796 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.110 -0.801 -5.092 1.00 0.00 H new ATOM 495 N SER A 31 7.799 2.371 -5.705 1.00 0.00 N ATOM 496 CA SER A 31 8.725 3.445 -6.161 1.00 0.00 C ATOM 497 C SER A 31 8.824 3.449 -7.689 1.00 0.00 C ATOM 498 O SER A 31 8.240 2.622 -8.360 1.00 0.00 O ATOM 499 CB SER A 31 10.075 3.094 -5.537 1.00 0.00 C ATOM 500 OG SER A 31 10.379 4.032 -4.513 1.00 0.00 O ATOM 0 H SER A 31 8.241 1.476 -5.497 1.00 0.00 H new ATOM 0 HA SER A 31 8.384 4.437 -5.865 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.047 2.085 -5.125 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.854 3.105 -6.299 1.00 0.00 H new ATOM 0 HG SER A 31 11.244 3.808 -4.110 1.00 0.00 H new ATOM 506 N ASN A 32 9.559 4.376 -8.243 1.00 0.00 N ATOM 507 CA ASN A 32 9.692 4.432 -9.728 1.00 0.00 C ATOM 508 C ASN A 32 10.885 3.589 -10.188 1.00 0.00 C ATOM 509 O ASN A 32 10.963 3.181 -11.329 1.00 0.00 O ATOM 510 CB ASN A 32 9.926 5.909 -10.051 1.00 0.00 C ATOM 511 CG ASN A 32 11.220 6.383 -9.387 1.00 0.00 C ATOM 512 OD1 ASN A 32 11.201 6.889 -8.283 1.00 0.00 O ATOM 513 ND2 ASN A 32 12.353 6.241 -10.019 1.00 0.00 N ATOM 0 H ASN A 32 10.072 5.095 -7.733 1.00 0.00 H new ATOM 0 HA ASN A 32 8.811 4.037 -10.234 1.00 0.00 H new ATOM 0 HB2 ASN A 32 9.987 6.050 -11.130 1.00 0.00 H new ATOM 0 HB3 ASN A 32 9.085 6.506 -9.698 1.00 0.00 H new ATOM 0 HD21 ASN A 32 13.221 6.555 -9.586 1.00 0.00 H new ATOM 0 HD22 ASN A 32 12.370 5.816 -10.946 1.00 0.00 H new ATOM 520 N SER A 33 11.814 3.325 -9.309 1.00 0.00 N ATOM 521 CA SER A 33 13.001 2.512 -9.698 1.00 0.00 C ATOM 522 C SER A 33 12.730 1.020 -9.471 1.00 0.00 C ATOM 523 O SER A 33 13.644 0.227 -9.356 1.00 0.00 O ATOM 524 CB SER A 33 14.126 2.995 -8.784 1.00 0.00 C ATOM 525 OG SER A 33 15.313 3.162 -9.549 1.00 0.00 O ATOM 0 H SER A 33 11.802 3.638 -8.338 1.00 0.00 H new ATOM 0 HA SER A 33 13.249 2.629 -10.753 1.00 0.00 H new ATOM 0 HB2 SER A 33 13.848 3.937 -8.312 1.00 0.00 H new ATOM 0 HB3 SER A 33 14.294 2.275 -7.983 1.00 0.00 H new ATOM 0 HG SER A 33 16.037 3.473 -8.966 1.00 0.00 H new ATOM 531 N CYS A 34 11.487 0.631 -9.406 1.00 0.00 N ATOM 532 CA CYS A 34 11.167 -0.808 -9.187 1.00 0.00 C ATOM 533 C CYS A 34 10.913 -1.505 -10.527 1.00 0.00 C ATOM 534 O CYS A 34 11.013 -0.905 -11.578 1.00 0.00 O ATOM 535 CB CYS A 34 9.896 -0.804 -8.338 1.00 0.00 C ATOM 536 SG CYS A 34 10.335 -1.002 -6.592 1.00 0.00 S ATOM 0 H CYS A 34 10.679 1.247 -9.495 1.00 0.00 H new ATOM 0 HA CYS A 34 11.983 -1.343 -8.701 1.00 0.00 H new ATOM 0 HB2 CYS A 34 9.352 0.129 -8.484 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.234 -1.611 -8.651 1.00 0.00 H new ATOM 541 N SER A 35 10.584 -2.768 -10.496 1.00 0.00 N ATOM 542 CA SER A 35 10.324 -3.502 -11.766 1.00 0.00 C ATOM 543 C SER A 35 8.912 -3.194 -12.275 1.00 0.00 C ATOM 544 O SER A 35 8.696 -3.001 -13.455 1.00 0.00 O ATOM 545 CB SER A 35 10.452 -4.980 -11.402 1.00 0.00 C ATOM 546 OG SER A 35 9.269 -5.403 -10.737 1.00 0.00 O ATOM 0 H SER A 35 10.484 -3.323 -9.646 1.00 0.00 H new ATOM 0 HA SER A 35 11.016 -3.216 -12.558 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.611 -5.576 -12.301 1.00 0.00 H new ATOM 0 HB3 SER A 35 11.319 -5.135 -10.760 1.00 0.00 H new ATOM 0 HG SER A 35 9.346 -6.352 -10.503 1.00 0.00 H new ATOM 552 N GLN A 36 7.948 -3.143 -11.394 1.00 0.00 N ATOM 553 CA GLN A 36 6.554 -2.844 -11.834 1.00 0.00 C ATOM 554 C GLN A 36 5.834 -1.990 -10.788 1.00 0.00 C ATOM 555 O GLN A 36 6.005 -2.170 -9.599 1.00 0.00 O ATOM 556 CB GLN A 36 5.875 -4.207 -11.969 1.00 0.00 C ATOM 557 CG GLN A 36 4.526 -4.033 -12.671 1.00 0.00 C ATOM 558 CD GLN A 36 4.623 -4.569 -14.101 1.00 0.00 C ATOM 559 OE1 GLN A 36 5.262 -3.972 -14.944 1.00 0.00 O ATOM 560 NE2 GLN A 36 4.009 -5.678 -14.411 1.00 0.00 N ATOM 0 H GLN A 36 8.065 -3.295 -10.392 1.00 0.00 H new ATOM 0 HA GLN A 36 6.533 -2.283 -12.769 1.00 0.00 H new ATOM 0 HB2 GLN A 36 6.509 -4.887 -12.538 1.00 0.00 H new ATOM 0 HB3 GLN A 36 5.731 -4.653 -10.985 1.00 0.00 H new ATOM 0 HG2 GLN A 36 3.748 -4.565 -12.124 1.00 0.00 H new ATOM 0 HG3 GLN A 36 4.244 -2.980 -12.684 1.00 0.00 H new ATOM 0 HE21 GLN A 36 3.473 -6.179 -13.703 1.00 0.00 H new ATOM 0 HE22 GLN A 36 4.066 -6.044 -15.361 1.00 0.00 H new ATOM 569 N ARG A 37 5.026 -1.062 -11.225 1.00 0.00 N ATOM 570 CA ARG A 37 4.291 -0.196 -10.261 1.00 0.00 C ATOM 571 C ARG A 37 3.154 -0.980 -9.602 1.00 0.00 C ATOM 572 O ARG A 37 2.610 -1.904 -10.175 1.00 0.00 O ATOM 573 CB ARG A 37 3.734 0.949 -11.107 1.00 0.00 C ATOM 574 CG ARG A 37 4.878 1.865 -11.544 1.00 0.00 C ATOM 575 CD ARG A 37 5.074 1.752 -13.057 1.00 0.00 C ATOM 576 NE ARG A 37 4.522 3.019 -13.612 1.00 0.00 N ATOM 577 CZ ARG A 37 5.077 3.570 -14.658 1.00 0.00 C ATOM 578 NH1 ARG A 37 5.088 2.939 -15.800 1.00 0.00 N ATOM 579 NH2 ARG A 37 5.620 4.753 -14.561 1.00 0.00 N ATOM 0 H ARG A 37 4.844 -0.867 -12.209 1.00 0.00 H new ATOM 0 HA ARG A 37 4.933 0.164 -9.457 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.218 0.552 -11.981 1.00 0.00 H new ATOM 0 HB3 ARG A 37 3.000 1.515 -10.534 1.00 0.00 H new ATOM 0 HG2 ARG A 37 4.656 2.897 -11.272 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.797 1.589 -11.026 1.00 0.00 H new ATOM 0 HD2 ARG A 37 6.128 1.636 -13.311 1.00 0.00 H new ATOM 0 HD3 ARG A 37 4.551 0.884 -13.459 1.00 0.00 H new ATOM 0 HE ARG A 37 3.711 3.456 -13.175 1.00 0.00 H new ATOM 0 HH11 ARG A 37 4.663 2.015 -15.876 1.00 0.00 H new ATOM 0 HH12 ARG A 37 5.522 3.370 -16.617 1.00 0.00 H new ATOM 0 HH21 ARG A 37 5.611 5.247 -13.669 1.00 0.00 H new ATOM 0 HH22 ARG A 37 6.054 5.184 -15.378 1.00 0.00 H new ATOM 593 N ALA A 38 2.790 -0.620 -8.402 1.00 0.00 N ATOM 594 CA ALA A 38 1.689 -1.345 -7.707 1.00 0.00 C ATOM 595 C ALA A 38 1.284 -0.598 -6.435 1.00 0.00 C ATOM 596 O ALA A 38 2.007 0.246 -5.942 1.00 0.00 O ATOM 597 CB ALA A 38 2.277 -2.713 -7.361 1.00 0.00 C ATOM 0 H ALA A 38 3.208 0.145 -7.872 1.00 0.00 H new ATOM 0 HA ALA A 38 0.794 -1.428 -8.324 1.00 0.00 H new ATOM 0 HB1 ALA A 38 1.527 -3.312 -6.845 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.579 -3.221 -8.277 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.145 -2.583 -6.715 1.00 0.00 H new ATOM 603 N VAL A 39 0.135 -0.903 -5.896 1.00 0.00 N ATOM 604 CA VAL A 39 -0.312 -0.212 -4.652 1.00 0.00 C ATOM 605 C VAL A 39 0.051 -1.057 -3.428 1.00 0.00 C ATOM 606 O VAL A 39 0.296 -2.239 -3.535 1.00 0.00 O ATOM 607 CB VAL A 39 -1.829 -0.089 -4.787 1.00 0.00 C ATOM 608 CG1 VAL A 39 -2.405 0.519 -3.507 1.00 0.00 C ATOM 609 CG2 VAL A 39 -2.163 0.815 -5.975 1.00 0.00 C ATOM 0 H VAL A 39 -0.513 -1.600 -6.262 1.00 0.00 H new ATOM 0 HA VAL A 39 0.163 0.761 -4.524 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.262 -1.076 -4.949 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -3.487 0.608 -3.601 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -2.166 -0.123 -2.659 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.973 1.507 -3.347 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -3.245 0.903 -6.072 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.731 1.803 -5.813 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.751 0.384 -6.887 1.00 0.00 H new ATOM 619 N ILE A 40 0.098 -0.460 -2.268 1.00 0.00 N ATOM 620 CA ILE A 40 0.456 -1.239 -1.051 1.00 0.00 C ATOM 621 C ILE A 40 -0.448 -0.841 0.126 1.00 0.00 C ATOM 622 O ILE A 40 -0.935 0.269 0.206 1.00 0.00 O ATOM 623 CB ILE A 40 1.917 -0.862 -0.772 1.00 0.00 C ATOM 624 CG1 ILE A 40 2.821 -1.520 -1.816 1.00 0.00 C ATOM 625 CG2 ILE A 40 2.331 -1.342 0.620 1.00 0.00 C ATOM 626 CD1 ILE A 40 4.145 -0.756 -1.896 1.00 0.00 C ATOM 0 H ILE A 40 -0.095 0.529 -2.112 1.00 0.00 H new ATOM 0 HA ILE A 40 0.327 -2.313 -1.187 1.00 0.00 H new ATOM 0 HB ILE A 40 2.016 0.222 -0.822 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.005 -2.561 -1.550 1.00 0.00 H new ATOM 0 HG13 ILE A 40 2.330 -1.522 -2.789 1.00 0.00 H new ATOM 0 HG21 ILE A 40 3.370 -1.068 0.805 1.00 0.00 H new ATOM 0 HG22 ILE A 40 1.693 -0.875 1.371 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.226 -2.425 0.678 1.00 0.00 H new ATOM 0 HD11 ILE A 40 4.791 -1.224 -2.640 1.00 0.00 H new ATOM 0 HD12 ILE A 40 3.952 0.278 -2.182 1.00 0.00 H new ATOM 0 HD13 ILE A 40 4.637 -0.778 -0.924 1.00 0.00 H new ATOM 638 N PHE A 41 -0.654 -1.744 1.045 1.00 0.00 N ATOM 639 CA PHE A 41 -1.502 -1.439 2.232 1.00 0.00 C ATOM 640 C PHE A 41 -0.772 -1.904 3.493 1.00 0.00 C ATOM 641 O PHE A 41 -0.463 -3.070 3.641 1.00 0.00 O ATOM 642 CB PHE A 41 -2.787 -2.242 2.023 1.00 0.00 C ATOM 643 CG PHE A 41 -3.492 -1.751 0.782 1.00 0.00 C ATOM 644 CD1 PHE A 41 -3.975 -0.438 0.720 1.00 0.00 C ATOM 645 CD2 PHE A 41 -3.662 -2.610 -0.309 1.00 0.00 C ATOM 646 CE1 PHE A 41 -4.627 0.014 -0.435 1.00 0.00 C ATOM 647 CE2 PHE A 41 -4.312 -2.159 -1.462 1.00 0.00 C ATOM 648 CZ PHE A 41 -4.795 -0.847 -1.526 1.00 0.00 C ATOM 0 H PHE A 41 -0.268 -2.688 1.024 1.00 0.00 H new ATOM 0 HA PHE A 41 -1.714 -0.376 2.344 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -2.554 -3.302 1.926 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -3.439 -2.137 2.890 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.845 0.226 1.562 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -3.291 -3.623 -0.261 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -5.000 1.026 -0.484 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -4.441 -2.823 -2.304 1.00 0.00 H new ATOM 0 HZ PHE A 41 -5.297 -0.499 -2.417 1.00 0.00 H new ATOM 658 N THR A 42 -0.466 -1.008 4.390 1.00 0.00 N ATOM 659 CA THR A 42 0.276 -1.424 5.615 1.00 0.00 C ATOM 660 C THR A 42 -0.671 -1.665 6.791 1.00 0.00 C ATOM 661 O THR A 42 -1.675 -0.995 6.949 1.00 0.00 O ATOM 662 CB THR A 42 1.237 -0.271 5.922 1.00 0.00 C ATOM 663 OG1 THR A 42 1.568 0.411 4.718 1.00 0.00 O ATOM 664 CG2 THR A 42 2.511 -0.829 6.557 1.00 0.00 C ATOM 0 H THR A 42 -0.694 -0.016 4.330 1.00 0.00 H new ATOM 0 HA THR A 42 0.803 -2.365 5.456 1.00 0.00 H new ATOM 0 HB THR A 42 0.758 0.425 6.611 1.00 0.00 H new ATOM 0 HG1 THR A 42 2.181 1.149 4.918 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.197 -0.011 6.776 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.259 -1.349 7.481 1.00 0.00 H new ATOM 0 HG23 THR A 42 2.987 -1.526 5.867 1.00 0.00 H new ATOM 672 N THR A 43 -0.347 -2.626 7.618 1.00 0.00 N ATOM 673 CA THR A 43 -1.209 -2.939 8.793 1.00 0.00 C ATOM 674 C THR A 43 -0.812 -2.083 9.999 1.00 0.00 C ATOM 675 O THR A 43 -0.014 -1.173 9.893 1.00 0.00 O ATOM 676 CB THR A 43 -0.955 -4.419 9.085 1.00 0.00 C ATOM 677 OG1 THR A 43 0.400 -4.597 9.475 1.00 0.00 O ATOM 678 CG2 THR A 43 -1.240 -5.246 7.830 1.00 0.00 C ATOM 0 H THR A 43 0.484 -3.210 7.527 1.00 0.00 H new ATOM 0 HA THR A 43 -2.260 -2.731 8.594 1.00 0.00 H new ATOM 0 HB THR A 43 -1.612 -4.749 9.890 1.00 0.00 H new ATOM 0 HG1 THR A 43 0.437 -5.144 10.287 1.00 0.00 H new ATOM 0 HG21 THR A 43 -1.058 -6.300 8.040 1.00 0.00 H new ATOM 0 HG22 THR A 43 -2.280 -5.109 7.532 1.00 0.00 H new ATOM 0 HG23 THR A 43 -0.585 -4.919 7.022 1.00 0.00 H new ATOM 686 N LYS A 44 -1.369 -2.370 11.145 1.00 0.00 N ATOM 687 CA LYS A 44 -1.037 -1.579 12.364 1.00 0.00 C ATOM 688 C LYS A 44 0.168 -2.192 13.087 1.00 0.00 C ATOM 689 O LYS A 44 0.852 -1.530 13.842 1.00 0.00 O ATOM 690 CB LYS A 44 -2.285 -1.663 13.242 1.00 0.00 C ATOM 691 CG LYS A 44 -3.450 -0.954 12.548 1.00 0.00 C ATOM 692 CD LYS A 44 -3.565 0.478 13.074 1.00 0.00 C ATOM 693 CE LYS A 44 -4.986 0.720 13.590 1.00 0.00 C ATOM 694 NZ LYS A 44 -4.838 1.751 14.655 1.00 0.00 N ATOM 0 H LYS A 44 -2.043 -3.122 11.289 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.772 -0.549 12.125 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.541 -2.706 13.429 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.092 -1.203 14.211 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.293 -0.945 11.469 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -4.379 -1.495 12.730 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -2.843 0.642 13.874 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.329 1.188 12.281 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.642 1.068 12.792 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.424 -0.196 13.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -5.771 1.970 15.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -4.214 1.389 15.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.425 2.614 14.248 1.00 0.00 H new ATOM 708 N ARG A 45 0.429 -3.452 12.866 1.00 0.00 N ATOM 709 CA ARG A 45 1.588 -4.103 13.546 1.00 0.00 C ATOM 710 C ARG A 45 2.887 -3.792 12.799 1.00 0.00 C ATOM 711 O ARG A 45 3.961 -3.811 13.368 1.00 0.00 O ATOM 712 CB ARG A 45 1.287 -5.601 13.498 1.00 0.00 C ATOM 713 CG ARG A 45 2.265 -6.347 14.408 1.00 0.00 C ATOM 714 CD ARG A 45 1.483 -7.217 15.392 1.00 0.00 C ATOM 715 NE ARG A 45 2.148 -7.004 16.707 1.00 0.00 N ATOM 716 CZ ARG A 45 1.568 -7.404 17.805 1.00 0.00 C ATOM 717 NH1 ARG A 45 0.390 -6.942 18.130 1.00 0.00 N ATOM 718 NH2 ARG A 45 2.167 -8.264 18.581 1.00 0.00 N ATOM 0 H ARG A 45 -0.108 -4.058 12.246 1.00 0.00 H new ATOM 0 HA ARG A 45 1.718 -3.746 14.568 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.262 -5.787 13.818 1.00 0.00 H new ATOM 0 HB3 ARG A 45 1.373 -5.968 12.475 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.934 -6.966 13.811 1.00 0.00 H new ATOM 0 HG3 ARG A 45 2.888 -5.636 14.950 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.433 -6.926 15.429 1.00 0.00 H new ATOM 0 HD3 ARG A 45 1.512 -8.267 15.100 1.00 0.00 H new ATOM 0 HE ARG A 45 3.058 -6.545 16.749 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -0.078 -6.267 17.525 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -0.062 -7.256 18.989 1.00 0.00 H new ATOM 0 HH21 ARG A 45 3.088 -8.623 18.329 1.00 0.00 H new ATOM 0 HH22 ARG A 45 1.715 -8.578 19.440 1.00 0.00 H new ATOM 732 N GLY A 46 2.799 -3.502 11.530 1.00 0.00 N ATOM 733 CA GLY A 46 4.030 -3.187 10.751 1.00 0.00 C ATOM 734 C GLY A 46 4.158 -4.138 9.557 1.00 0.00 C ATOM 735 O GLY A 46 5.245 -4.438 9.107 1.00 0.00 O ATOM 0 H GLY A 46 1.929 -3.470 10.999 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.994 -2.155 10.401 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.907 -3.276 11.392 1.00 0.00 H new ATOM 739 N LYS A 47 3.057 -4.611 9.035 1.00 0.00 N ATOM 740 CA LYS A 47 3.123 -5.533 7.869 1.00 0.00 C ATOM 741 C LYS A 47 2.656 -4.808 6.606 1.00 0.00 C ATOM 742 O LYS A 47 1.507 -4.432 6.484 1.00 0.00 O ATOM 743 CB LYS A 47 2.175 -6.683 8.214 1.00 0.00 C ATOM 744 CG LYS A 47 2.992 -7.935 8.540 1.00 0.00 C ATOM 745 CD LYS A 47 2.066 -9.152 8.593 1.00 0.00 C ATOM 746 CE LYS A 47 2.433 -10.120 7.467 1.00 0.00 C ATOM 747 NZ LYS A 47 2.114 -9.384 6.212 1.00 0.00 N ATOM 0 H LYS A 47 2.117 -4.397 9.367 1.00 0.00 H new ATOM 0 HA LYS A 47 4.135 -5.890 7.678 1.00 0.00 H new ATOM 0 HB2 LYS A 47 1.550 -6.411 9.065 1.00 0.00 H new ATOM 0 HB3 LYS A 47 1.505 -6.880 7.377 1.00 0.00 H new ATOM 0 HG2 LYS A 47 3.764 -8.085 7.785 1.00 0.00 H new ATOM 0 HG3 LYS A 47 3.501 -7.811 9.496 1.00 0.00 H new ATOM 0 HD2 LYS A 47 2.156 -9.649 9.559 1.00 0.00 H new ATOM 0 HD3 LYS A 47 1.027 -8.837 8.492 1.00 0.00 H new ATOM 0 HE2 LYS A 47 3.487 -10.393 7.508 1.00 0.00 H new ATOM 0 HE3 LYS A 47 1.861 -11.045 7.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 1.909 -10.065 5.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 1.283 -8.778 6.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 2.926 -8.795 5.939 1.00 0.00 H new ATOM 761 N LYS A 48 3.538 -4.598 5.669 1.00 0.00 N ATOM 762 CA LYS A 48 3.143 -3.887 4.421 1.00 0.00 C ATOM 763 C LYS A 48 2.813 -4.888 3.313 1.00 0.00 C ATOM 764 O LYS A 48 3.687 -5.498 2.733 1.00 0.00 O ATOM 765 CB LYS A 48 4.363 -3.051 4.044 1.00 0.00 C ATOM 766 CG LYS A 48 3.958 -1.988 3.024 1.00 0.00 C ATOM 767 CD LYS A 48 4.480 -0.625 3.477 1.00 0.00 C ATOM 768 CE LYS A 48 6.008 -0.617 3.408 1.00 0.00 C ATOM 769 NZ LYS A 48 6.447 0.079 4.648 1.00 0.00 N ATOM 0 H LYS A 48 4.515 -4.888 5.713 1.00 0.00 H new ATOM 0 HA LYS A 48 2.253 -3.274 4.561 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.781 -2.577 4.932 1.00 0.00 H new ATOM 0 HB3 LYS A 48 5.141 -3.691 3.628 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.362 -2.237 2.043 1.00 0.00 H new ATOM 0 HG3 LYS A 48 2.873 -1.959 2.924 1.00 0.00 H new ATOM 0 HD2 LYS A 48 4.072 0.162 2.842 1.00 0.00 H new ATOM 0 HD3 LYS A 48 4.150 -0.417 4.495 1.00 0.00 H new ATOM 0 HE2 LYS A 48 6.406 -1.631 3.363 1.00 0.00 H new ATOM 0 HE3 LYS A 48 6.360 -0.096 2.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 7.486 0.123 4.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 6.059 1.044 4.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 6.104 -0.443 5.479 1.00 0.00 H new ATOM 783 N VAL A 49 1.554 -5.054 3.011 1.00 0.00 N ATOM 784 CA VAL A 49 1.169 -6.011 1.933 1.00 0.00 C ATOM 785 C VAL A 49 0.974 -5.259 0.613 1.00 0.00 C ATOM 786 O VAL A 49 0.337 -4.226 0.564 1.00 0.00 O ATOM 787 CB VAL A 49 -0.146 -6.634 2.403 1.00 0.00 C ATOM 788 CG1 VAL A 49 -0.656 -7.613 1.341 1.00 0.00 C ATOM 789 CG2 VAL A 49 0.089 -7.386 3.715 1.00 0.00 C ATOM 0 H VAL A 49 0.777 -4.571 3.462 1.00 0.00 H new ATOM 0 HA VAL A 49 1.932 -6.769 1.757 1.00 0.00 H new ATOM 0 HB VAL A 49 -0.885 -5.848 2.559 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.593 -8.057 1.676 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -0.821 -7.080 0.404 1.00 0.00 H new ATOM 0 HG13 VAL A 49 0.083 -8.399 1.186 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -0.847 -7.831 4.052 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.828 -8.172 3.557 1.00 0.00 H new ATOM 0 HG23 VAL A 49 0.454 -6.692 4.472 1.00 0.00 H new ATOM 799 N CYS A 50 1.526 -5.766 -0.455 1.00 0.00 N ATOM 800 CA CYS A 50 1.384 -5.076 -1.771 1.00 0.00 C ATOM 801 C CYS A 50 0.026 -5.389 -2.407 1.00 0.00 C ATOM 802 O CYS A 50 -0.687 -6.273 -1.977 1.00 0.00 O ATOM 803 CB CYS A 50 2.513 -5.640 -2.632 1.00 0.00 C ATOM 804 SG CYS A 50 4.076 -4.855 -2.169 1.00 0.00 S ATOM 0 H CYS A 50 2.070 -6.629 -0.474 1.00 0.00 H new ATOM 0 HA CYS A 50 1.439 -3.992 -1.669 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.582 -6.719 -2.498 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.303 -5.463 -3.687 1.00 0.00 H new ATOM 809 N THR A 51 -0.328 -4.668 -3.437 1.00 0.00 N ATOM 810 CA THR A 51 -1.631 -4.912 -4.120 1.00 0.00 C ATOM 811 C THR A 51 -1.595 -4.315 -5.529 1.00 0.00 C ATOM 812 O THR A 51 -0.597 -3.768 -5.954 1.00 0.00 O ATOM 813 CB THR A 51 -2.676 -4.198 -3.260 1.00 0.00 C ATOM 814 OG1 THR A 51 -2.100 -3.036 -2.681 1.00 0.00 O ATOM 815 CG2 THR A 51 -3.157 -5.139 -2.154 1.00 0.00 C ATOM 0 H THR A 51 0.233 -3.916 -3.837 1.00 0.00 H new ATOM 0 HA THR A 51 -1.854 -5.974 -4.224 1.00 0.00 H new ATOM 0 HB THR A 51 -3.523 -3.909 -3.882 1.00 0.00 H new ATOM 0 HG1 THR A 51 -2.769 -2.579 -2.130 1.00 0.00 H new ATOM 0 HG21 THR A 51 -3.901 -4.630 -1.542 1.00 0.00 H new ATOM 0 HG22 THR A 51 -3.601 -6.028 -2.601 1.00 0.00 H new ATOM 0 HG23 THR A 51 -2.312 -5.430 -1.531 1.00 0.00 H new ATOM 823 N HIS A 52 -2.673 -4.410 -6.259 1.00 0.00 N ATOM 824 CA HIS A 52 -2.685 -3.843 -7.635 1.00 0.00 C ATOM 825 C HIS A 52 -3.639 -2.642 -7.706 1.00 0.00 C ATOM 826 O HIS A 52 -4.711 -2.674 -7.136 1.00 0.00 O ATOM 827 CB HIS A 52 -3.183 -4.976 -8.532 1.00 0.00 C ATOM 828 CG HIS A 52 -2.416 -4.960 -9.825 1.00 0.00 C ATOM 829 ND1 HIS A 52 -3.043 -5.044 -11.059 1.00 0.00 N ATOM 830 CD2 HIS A 52 -1.073 -4.867 -10.094 1.00 0.00 C ATOM 831 CE1 HIS A 52 -2.086 -4.999 -12.004 1.00 0.00 C ATOM 832 NE2 HIS A 52 -0.867 -4.891 -11.470 1.00 0.00 N ATOM 0 H HIS A 52 -3.542 -4.854 -5.962 1.00 0.00 H new ATOM 0 HA HIS A 52 -1.701 -3.487 -7.940 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -3.054 -5.935 -8.031 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -4.249 -4.859 -8.727 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -0.294 -4.787 -9.350 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -2.280 -5.045 -13.065 1.00 0.00 H new ATOM 0 HE2 HIS A 52 0.024 -4.838 -11.964 1.00 0.00 H new ATOM 840 N PRO A 53 -3.219 -1.616 -8.406 1.00 0.00 N ATOM 841 CA PRO A 53 -4.059 -0.401 -8.541 1.00 0.00 C ATOM 842 C PRO A 53 -5.222 -0.656 -9.506 1.00 0.00 C ATOM 843 O PRO A 53 -6.198 0.068 -9.520 1.00 0.00 O ATOM 844 CB PRO A 53 -3.102 0.637 -9.114 1.00 0.00 C ATOM 845 CG PRO A 53 -2.044 -0.152 -9.819 1.00 0.00 C ATOM 846 CD PRO A 53 -1.943 -1.486 -9.128 1.00 0.00 C ATOM 0 HA PRO A 53 -4.508 -0.087 -7.598 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -3.616 1.309 -9.801 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -2.673 1.255 -8.325 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -2.299 -0.283 -10.871 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -1.088 0.371 -9.785 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -1.806 -2.296 -9.844 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -1.094 -1.518 -8.445 1.00 0.00 H new ATOM 854 N ARG A 54 -5.122 -1.675 -10.315 1.00 0.00 N ATOM 855 CA ARG A 54 -6.219 -1.973 -11.281 1.00 0.00 C ATOM 856 C ARG A 54 -7.443 -2.526 -10.546 1.00 0.00 C ATOM 857 O ARG A 54 -8.558 -2.097 -10.766 1.00 0.00 O ATOM 858 CB ARG A 54 -5.637 -3.026 -12.224 1.00 0.00 C ATOM 859 CG ARG A 54 -6.503 -3.120 -13.483 1.00 0.00 C ATOM 860 CD ARG A 54 -7.197 -4.484 -13.526 1.00 0.00 C ATOM 861 NE ARG A 54 -8.048 -4.444 -14.747 1.00 0.00 N ATOM 862 CZ ARG A 54 -9.338 -4.619 -14.648 1.00 0.00 C ATOM 863 NH1 ARG A 54 -10.076 -3.714 -14.065 1.00 0.00 N ATOM 864 NH2 ARG A 54 -9.892 -5.697 -15.136 1.00 0.00 N ATOM 0 H ARG A 54 -4.328 -2.315 -10.349 1.00 0.00 H new ATOM 0 HA ARG A 54 -6.551 -1.083 -11.816 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -4.614 -2.763 -12.493 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -5.597 -3.994 -11.725 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -7.246 -2.322 -13.487 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -5.887 -2.986 -14.372 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -6.471 -5.295 -13.577 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -7.797 -4.650 -12.632 1.00 0.00 H new ATOM 0 HE ARG A 54 -7.624 -4.280 -15.660 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -9.645 -2.870 -13.687 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -11.084 -3.850 -13.987 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -9.317 -6.403 -15.595 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -10.900 -5.832 -15.058 1.00 0.00 H new ATOM 878 N LYS A 55 -7.244 -3.479 -9.677 1.00 0.00 N ATOM 879 CA LYS A 55 -8.398 -4.062 -8.931 1.00 0.00 C ATOM 880 C LYS A 55 -9.226 -2.953 -8.274 1.00 0.00 C ATOM 881 O LYS A 55 -8.702 -2.076 -7.616 1.00 0.00 O ATOM 882 CB LYS A 55 -7.767 -4.958 -7.868 1.00 0.00 C ATOM 883 CG LYS A 55 -8.091 -6.422 -8.174 1.00 0.00 C ATOM 884 CD LYS A 55 -6.856 -7.105 -8.763 1.00 0.00 C ATOM 885 CE LYS A 55 -6.540 -6.495 -10.130 1.00 0.00 C ATOM 886 NZ LYS A 55 -5.836 -7.574 -10.879 1.00 0.00 N ATOM 0 H LYS A 55 -6.334 -3.880 -9.451 1.00 0.00 H new ATOM 0 HA LYS A 55 -9.073 -4.614 -9.585 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -6.687 -4.810 -7.848 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -8.144 -4.690 -6.881 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -8.404 -6.934 -7.264 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -8.923 -6.483 -8.876 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -6.005 -6.983 -8.093 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -7.032 -8.176 -8.863 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -7.450 -6.186 -10.644 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -5.913 -5.609 -10.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -5.586 -7.231 -11.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -4.970 -7.843 -10.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -6.460 -8.402 -10.963 1.00 0.00 H new ATOM 900 N LYS A 56 -10.518 -2.985 -8.453 1.00 0.00 N ATOM 901 CA LYS A 56 -11.386 -1.934 -7.846 1.00 0.00 C ATOM 902 C LYS A 56 -11.284 -1.961 -6.317 1.00 0.00 C ATOM 903 O LYS A 56 -11.306 -0.934 -5.669 1.00 0.00 O ATOM 904 CB LYS A 56 -12.805 -2.289 -8.293 1.00 0.00 C ATOM 905 CG LYS A 56 -13.181 -3.670 -7.747 1.00 0.00 C ATOM 906 CD LYS A 56 -14.316 -4.261 -8.585 1.00 0.00 C ATOM 907 CE LYS A 56 -14.013 -5.729 -8.891 1.00 0.00 C ATOM 908 NZ LYS A 56 -14.248 -5.872 -10.355 1.00 0.00 N ATOM 0 H LYS A 56 -11.012 -3.695 -8.994 1.00 0.00 H new ATOM 0 HA LYS A 56 -11.093 -0.932 -8.160 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -13.510 -1.539 -7.933 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -12.866 -2.287 -9.381 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -12.314 -4.331 -7.773 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -13.489 -3.589 -6.705 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -15.261 -4.178 -8.047 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -14.427 -3.700 -9.513 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -12.986 -5.983 -8.629 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -14.661 -6.394 -8.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -14.061 -6.854 -10.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -15.236 -5.630 -10.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -13.612 -5.232 -10.873 1.00 0.00 H new ATOM 922 N TRP A 57 -11.181 -3.124 -5.734 1.00 0.00 N ATOM 923 CA TRP A 57 -11.089 -3.202 -4.247 1.00 0.00 C ATOM 924 C TRP A 57 -9.865 -2.410 -3.751 1.00 0.00 C ATOM 925 O TRP A 57 -9.870 -1.855 -2.669 1.00 0.00 O ATOM 926 CB TRP A 57 -11.017 -4.722 -3.939 1.00 0.00 C ATOM 927 CG TRP A 57 -9.680 -5.133 -3.384 1.00 0.00 C ATOM 928 CD1 TRP A 57 -8.602 -5.471 -4.126 1.00 0.00 C ATOM 929 CD2 TRP A 57 -9.274 -5.258 -1.991 1.00 0.00 C ATOM 930 NE1 TRP A 57 -7.557 -5.791 -3.276 1.00 0.00 N ATOM 931 CE2 TRP A 57 -7.923 -5.675 -1.950 1.00 0.00 C ATOM 932 CE3 TRP A 57 -9.940 -5.050 -0.769 1.00 0.00 C ATOM 933 CZ2 TRP A 57 -7.255 -5.879 -0.743 1.00 0.00 C ATOM 934 CZ3 TRP A 57 -9.271 -5.256 0.449 1.00 0.00 C ATOM 935 CH2 TRP A 57 -7.932 -5.669 0.462 1.00 0.00 C ATOM 0 H TRP A 57 -11.157 -4.020 -6.220 1.00 0.00 H new ATOM 0 HA TRP A 57 -11.937 -2.753 -3.729 1.00 0.00 H new ATOM 0 HB2 TRP A 57 -11.799 -4.983 -3.226 1.00 0.00 H new ATOM 0 HB3 TRP A 57 -11.217 -5.284 -4.851 1.00 0.00 H new ATOM 0 HD1 TRP A 57 -8.562 -5.489 -5.205 1.00 0.00 H new ATOM 0 HE1 TRP A 57 -6.630 -6.077 -3.591 1.00 0.00 H new ATOM 0 HE3 TRP A 57 -10.972 -4.730 -0.767 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 -6.223 -6.197 -0.739 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -9.792 -5.095 1.381 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -7.424 -5.825 1.402 1.00 0.00 H new ATOM 946 N VAL A 58 -8.825 -2.349 -4.535 1.00 0.00 N ATOM 947 CA VAL A 58 -7.618 -1.588 -4.105 1.00 0.00 C ATOM 948 C VAL A 58 -7.912 -0.089 -4.140 1.00 0.00 C ATOM 949 O VAL A 58 -7.624 0.633 -3.207 1.00 0.00 O ATOM 950 CB VAL A 58 -6.543 -1.941 -5.126 1.00 0.00 C ATOM 951 CG1 VAL A 58 -5.254 -1.181 -4.803 1.00 0.00 C ATOM 952 CG2 VAL A 58 -6.270 -3.445 -5.082 1.00 0.00 C ATOM 0 H VAL A 58 -8.758 -2.791 -5.452 1.00 0.00 H new ATOM 0 HA VAL A 58 -7.311 -1.835 -3.089 1.00 0.00 H new ATOM 0 HB VAL A 58 -6.888 -1.661 -6.121 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -4.488 -1.436 -5.535 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -5.446 -0.109 -4.837 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -4.909 -1.456 -3.806 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -5.501 -3.697 -5.812 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -5.929 -3.724 -4.085 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -7.185 -3.988 -5.317 1.00 0.00 H new ATOM 962 N GLN A 59 -8.498 0.385 -5.207 1.00 0.00 N ATOM 963 CA GLN A 59 -8.820 1.834 -5.289 1.00 0.00 C ATOM 964 C GLN A 59 -9.715 2.207 -4.113 1.00 0.00 C ATOM 965 O GLN A 59 -9.736 3.336 -3.663 1.00 0.00 O ATOM 966 CB GLN A 59 -9.564 2.013 -6.614 1.00 0.00 C ATOM 967 CG GLN A 59 -8.722 1.441 -7.757 1.00 0.00 C ATOM 968 CD GLN A 59 -8.453 2.535 -8.793 1.00 0.00 C ATOM 969 OE1 GLN A 59 -9.338 3.293 -9.139 1.00 0.00 O ATOM 970 NE2 GLN A 59 -7.258 2.650 -9.306 1.00 0.00 N ATOM 0 H GLN A 59 -8.766 -0.168 -6.021 1.00 0.00 H new ATOM 0 HA GLN A 59 -7.934 2.468 -5.248 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -10.529 1.508 -6.572 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -9.765 3.070 -6.790 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -7.780 1.053 -7.370 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -9.243 0.605 -8.223 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -6.515 2.014 -9.016 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -7.067 3.376 -9.997 1.00 0.00 H new ATOM 979 N LYS A 60 -10.451 1.256 -3.604 1.00 0.00 N ATOM 980 CA LYS A 60 -11.338 1.546 -2.451 1.00 0.00 C ATOM 981 C LYS A 60 -10.506 1.654 -1.171 1.00 0.00 C ATOM 982 O LYS A 60 -10.782 2.461 -0.305 1.00 0.00 O ATOM 983 CB LYS A 60 -12.300 0.360 -2.372 1.00 0.00 C ATOM 984 CG LYS A 60 -13.288 0.579 -1.224 1.00 0.00 C ATOM 985 CD LYS A 60 -14.533 -0.282 -1.445 1.00 0.00 C ATOM 986 CE LYS A 60 -15.759 0.441 -0.882 1.00 0.00 C ATOM 987 NZ LYS A 60 -16.903 -0.049 -1.700 1.00 0.00 N ATOM 0 H LYS A 60 -10.474 0.293 -3.939 1.00 0.00 H new ATOM 0 HA LYS A 60 -11.874 2.488 -2.567 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -12.838 0.252 -3.313 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -11.743 -0.564 -2.215 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -12.820 0.321 -0.274 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -13.567 1.631 -1.167 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -14.669 -0.477 -2.509 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -14.411 -1.249 -0.956 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -15.902 0.212 0.174 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -15.651 1.523 -0.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -17.781 0.402 -1.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -16.742 0.189 -2.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -16.985 -1.081 -1.599 1.00 0.00 H new ATOM 1001 N TYR A 61 -9.482 0.848 -1.045 1.00 0.00 N ATOM 1002 CA TYR A 61 -8.638 0.919 0.183 1.00 0.00 C ATOM 1003 C TYR A 61 -7.707 2.129 0.113 1.00 0.00 C ATOM 1004 O TYR A 61 -7.392 2.739 1.116 1.00 0.00 O ATOM 1005 CB TYR A 61 -7.841 -0.386 0.203 1.00 0.00 C ATOM 1006 CG TYR A 61 -8.505 -1.366 1.142 1.00 0.00 C ATOM 1007 CD1 TYR A 61 -9.844 -1.724 0.949 1.00 0.00 C ATOM 1008 CD2 TYR A 61 -7.780 -1.916 2.206 1.00 0.00 C ATOM 1009 CE1 TYR A 61 -10.459 -2.632 1.820 1.00 0.00 C ATOM 1010 CE2 TYR A 61 -8.394 -2.824 3.077 1.00 0.00 C ATOM 1011 CZ TYR A 61 -9.735 -3.181 2.884 1.00 0.00 C ATOM 1012 OH TYR A 61 -10.340 -4.078 3.742 1.00 0.00 O ATOM 0 H TYR A 61 -9.197 0.151 -1.733 1.00 0.00 H new ATOM 0 HA TYR A 61 -9.235 1.034 1.088 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -7.787 -0.807 -0.801 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -6.817 -0.195 0.524 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -10.403 -1.300 0.128 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -6.747 -1.640 2.355 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -11.492 -2.908 1.670 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -7.834 -3.249 3.897 1.00 0.00 H new ATOM 0 HH TYR A 61 -10.901 -3.591 4.382 1.00 0.00 H new ATOM 1022 N ILE A 62 -7.276 2.496 -1.062 1.00 0.00 N ATOM 1023 CA ILE A 62 -6.381 3.682 -1.179 1.00 0.00 C ATOM 1024 C ILE A 62 -7.167 4.941 -0.811 1.00 0.00 C ATOM 1025 O ILE A 62 -6.676 5.812 -0.121 1.00 0.00 O ATOM 1026 CB ILE A 62 -5.943 3.728 -2.643 1.00 0.00 C ATOM 1027 CG1 ILE A 62 -5.179 2.448 -2.987 1.00 0.00 C ATOM 1028 CG2 ILE A 62 -5.031 4.938 -2.865 1.00 0.00 C ATOM 1029 CD1 ILE A 62 -4.973 2.368 -4.501 1.00 0.00 C ATOM 0 H ILE A 62 -7.503 2.030 -1.941 1.00 0.00 H new ATOM 0 HA ILE A 62 -5.519 3.622 -0.514 1.00 0.00 H new ATOM 0 HB ILE A 62 -6.822 3.811 -3.282 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -4.216 2.439 -2.477 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -5.733 1.576 -2.638 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -4.718 4.971 -3.909 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -5.572 5.852 -2.619 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -4.152 4.854 -2.226 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -4.429 1.456 -4.746 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -5.942 2.358 -5.000 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -4.401 3.233 -4.837 1.00 0.00 H new ATOM 1041 N SER A 63 -8.393 5.033 -1.253 1.00 0.00 N ATOM 1042 CA SER A 63 -9.215 6.226 -0.909 1.00 0.00 C ATOM 1043 C SER A 63 -9.427 6.268 0.603 1.00 0.00 C ATOM 1044 O SER A 63 -9.334 7.307 1.227 1.00 0.00 O ATOM 1045 CB SER A 63 -10.545 6.019 -1.632 1.00 0.00 C ATOM 1046 OG SER A 63 -10.871 4.635 -1.626 1.00 0.00 O ATOM 0 H SER A 63 -8.858 4.336 -1.835 1.00 0.00 H new ATOM 0 HA SER A 63 -8.743 7.164 -1.204 1.00 0.00 H new ATOM 0 HB2 SER A 63 -11.332 6.592 -1.142 1.00 0.00 H new ATOM 0 HB3 SER A 63 -10.476 6.384 -2.657 1.00 0.00 H new ATOM 0 HG SER A 63 -10.663 4.246 -2.501 1.00 0.00 H new ATOM 1052 N LEU A 64 -9.699 5.138 1.199 1.00 0.00 N ATOM 1053 CA LEU A 64 -9.905 5.103 2.674 1.00 0.00 C ATOM 1054 C LEU A 64 -8.580 5.389 3.384 1.00 0.00 C ATOM 1055 O LEU A 64 -8.448 6.365 4.096 1.00 0.00 O ATOM 1056 CB LEU A 64 -10.388 3.684 2.978 1.00 0.00 C ATOM 1057 CG LEU A 64 -11.898 3.704 3.223 1.00 0.00 C ATOM 1058 CD1 LEU A 64 -12.589 2.800 2.203 1.00 0.00 C ATOM 1059 CD2 LEU A 64 -12.199 3.200 4.638 1.00 0.00 C ATOM 0 H LEU A 64 -9.787 4.238 0.727 1.00 0.00 H new ATOM 0 HA LEU A 64 -10.622 5.850 3.015 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -10.152 3.021 2.145 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -9.871 3.292 3.854 1.00 0.00 H new ATOM 0 HG LEU A 64 -12.268 4.724 3.118 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -13.665 2.813 2.376 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -12.379 3.160 1.196 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -12.217 1.781 2.309 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -13.275 3.216 4.809 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -11.829 2.181 4.747 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -11.707 3.845 5.366 1.00 0.00 H new ATOM 1071 N LEU A 65 -7.592 4.555 3.189 1.00 0.00 N ATOM 1072 CA LEU A 65 -6.279 4.806 3.852 1.00 0.00 C ATOM 1073 C LEU A 65 -5.714 6.147 3.377 1.00 0.00 C ATOM 1074 O LEU A 65 -5.684 7.115 4.109 1.00 0.00 O ATOM 1075 CB LEU A 65 -5.365 3.650 3.418 1.00 0.00 C ATOM 1076 CG LEU A 65 -5.878 2.318 3.987 1.00 0.00 C ATOM 1077 CD1 LEU A 65 -4.832 1.224 3.753 1.00 0.00 C ATOM 1078 CD2 LEU A 65 -6.128 2.450 5.492 1.00 0.00 C ATOM 0 H LEU A 65 -7.636 3.719 2.606 1.00 0.00 H new ATOM 0 HA LEU A 65 -6.367 4.853 4.937 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -5.327 3.597 2.330 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -4.348 3.833 3.764 1.00 0.00 H new ATOM 0 HG LEU A 65 -6.810 2.057 3.485 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -5.197 0.280 4.157 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -4.652 1.116 2.683 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -3.902 1.497 4.252 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -6.491 1.501 5.885 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -5.198 2.718 5.993 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -6.873 3.225 5.670 1.00 0.00 H new