USER MOD reduce.3.24.130724 H: found=0, std=0, add=402, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 394 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 47 CYS SG : rot 80:sc= 0.0111 USER MOD Set 1.2: A 50 CYS SG : rot -57:sc= -0.348 USER MOD Set 1.3: A 62 HIS : no HD1:sc= -11.3! C(o=-14!,f=-10!) USER MOD Set 1.4: A 66 CYS SG : rot 116:sc= -2.2 USER MOD Set 2.1: A 19 CYS SG : rot 61:sc= -5.3! USER MOD Set 2.2: A 21 ASN : amide:sc= -9.35! C(o=-23!,f=-24!) USER MOD Set 2.3: A 23 CYS SG : rot -98:sc= -1.35 USER MOD Set 2.4: A 25 MET CE :methyl -133:sc= -0.959 (180deg=-2.54!) USER MOD Set 2.5: A 35 HIS : no HD1:sc= -4.12 K(o=-23,f=-24!) USER MOD Set 2.6: A 40 CYS SG : rot 104:sc= -1.82! USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 71:sc= 1.07 USER MOD Single : A 37 GLN : amide:sc=-0.00692 X(o=-0.0069,f=-0.46) USER MOD Single : A 38 HIS : no HD1:sc= -1.42 K(o=-1.4,f=-0.43) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 CYS SG : rot 10:sc= 0.279 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 105:sc= -1.52 USER MOD Single : A 61 SER OG : rot 79:sc= 0.17 USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= -0.153 X(o=-0.15,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 202 N ILE A 17 -16.268 1.696 9.690 1.00 0.00 N ATOM 203 CA ILE A 17 -15.862 3.074 9.932 1.00 0.00 C ATOM 204 C ILE A 17 -14.633 3.439 9.107 1.00 0.00 C ATOM 205 O ILE A 17 -13.827 2.584 8.737 1.00 0.00 O ATOM 206 CB ILE A 17 -15.557 3.318 11.422 1.00 0.00 C ATOM 207 CG1 ILE A 17 -15.081 2.025 12.086 1.00 0.00 C ATOM 208 CG2 ILE A 17 -16.787 3.863 12.132 1.00 0.00 C ATOM 209 CD1 ILE A 17 -14.871 2.153 13.579 1.00 0.00 C ATOM 0 HA ILE A 17 -16.698 3.706 9.632 1.00 0.00 H new ATOM 0 HB ILE A 17 -14.760 4.058 11.498 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -15.812 1.239 11.896 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -14.146 1.711 11.622 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -16.556 4.030 13.184 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -17.085 4.805 11.672 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -17.603 3.145 12.050 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -14.534 1.198 13.982 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -14.118 2.916 13.776 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -15.809 2.437 14.055 1.00 0.00 H new ATOM 221 N PRO A 18 -14.482 4.738 8.812 1.00 0.00 N ATOM 222 CA PRO A 18 -13.351 5.247 8.029 1.00 0.00 C ATOM 223 C PRO A 18 -12.035 5.167 8.794 1.00 0.00 C ATOM 224 O PRO A 18 -12.012 5.244 10.022 1.00 0.00 O ATOM 225 CB PRO A 18 -13.729 6.706 7.767 1.00 0.00 C ATOM 226 CG PRO A 18 -14.646 7.067 8.884 1.00 0.00 C ATOM 227 CD PRO A 18 -15.403 5.812 9.220 1.00 0.00 C ATOM 0 HA PRO A 18 -13.188 4.665 7.122 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -12.848 7.347 7.756 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -14.219 6.820 6.800 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -14.087 7.428 9.747 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -15.326 7.866 8.588 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -15.638 5.757 10.283 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -16.349 5.757 8.681 1.00 0.00 H new ATOM 235 N CYS A 19 -10.938 5.011 8.059 1.00 0.00 N ATOM 236 CA CYS A 19 -9.616 4.921 8.668 1.00 0.00 C ATOM 237 C CYS A 19 -9.125 6.296 9.110 1.00 0.00 C ATOM 238 O CYS A 19 -9.217 7.281 8.376 1.00 0.00 O ATOM 239 CB CYS A 19 -8.620 4.304 7.684 1.00 0.00 C ATOM 240 SG CYS A 19 -7.073 3.727 8.455 1.00 0.00 S ATOM 0 H CYS A 19 -10.939 4.944 7.041 1.00 0.00 H new ATOM 0 HA CYS A 19 -9.692 4.282 9.548 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -9.097 3.464 7.179 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -8.379 5.041 6.918 1.00 0.00 H new ATOM 0 HG CYS A 19 -7.342 2.805 9.331 1.00 0.00 H new ATOM 245 N PRO A 20 -8.591 6.367 10.338 1.00 0.00 N ATOM 246 CA PRO A 20 -8.074 7.616 10.905 1.00 0.00 C ATOM 247 C PRO A 20 -6.796 8.081 10.216 1.00 0.00 C ATOM 248 O PRO A 20 -6.469 9.267 10.229 1.00 0.00 O ATOM 249 CB PRO A 20 -7.792 7.253 12.365 1.00 0.00 C ATOM 250 CG PRO A 20 -7.563 5.781 12.351 1.00 0.00 C ATOM 251 CD PRO A 20 -8.449 5.234 11.267 1.00 0.00 C ATOM 0 HA PRO A 20 -8.778 8.440 10.784 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -6.920 7.786 12.744 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.632 7.517 13.008 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.516 5.551 12.152 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.809 5.339 13.316 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -8.000 4.369 10.780 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.414 4.913 11.660 1.00 0.00 H new ATOM 259 N ASN A 21 -6.078 7.139 9.613 1.00 0.00 N ATOM 260 CA ASN A 21 -4.835 7.453 8.918 1.00 0.00 C ATOM 261 C ASN A 21 -5.094 8.373 7.728 1.00 0.00 C ATOM 262 O ASN A 21 -4.162 8.919 7.139 1.00 0.00 O ATOM 263 CB ASN A 21 -4.153 6.168 8.444 1.00 0.00 C ATOM 264 CG ASN A 21 -3.604 5.347 9.595 1.00 0.00 C ATOM 265 OD1 ASN A 21 -4.114 5.408 10.714 1.00 0.00 O ATOM 266 ND2 ASN A 21 -2.560 4.573 9.324 1.00 0.00 N ATOM 0 H ASN A 21 -6.336 6.152 9.592 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.177 7.969 9.617 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.867 5.567 7.881 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.341 6.421 7.762 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.148 3.997 10.058 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.170 4.554 8.382 1.00 0.00 H new ATOM 273 N ARG A 22 -6.367 8.539 7.382 1.00 0.00 N ATOM 274 CA ARG A 22 -6.749 9.391 6.263 1.00 0.00 C ATOM 275 C ARG A 22 -6.659 8.630 4.944 1.00 0.00 C ATOM 276 O ARG A 22 -6.509 9.228 3.878 1.00 0.00 O ATOM 277 CB ARG A 22 -5.855 10.631 6.210 1.00 0.00 C ATOM 278 CG ARG A 22 -4.724 10.524 5.200 1.00 0.00 C ATOM 279 CD ARG A 22 -3.474 11.241 5.685 1.00 0.00 C ATOM 280 NE ARG A 22 -3.413 12.619 5.206 1.00 0.00 N ATOM 281 CZ ARG A 22 -3.178 12.948 3.941 1.00 0.00 C ATOM 282 NH1 ARG A 22 -2.984 12.003 3.032 1.00 0.00 N ATOM 283 NH2 ARG A 22 -3.138 14.225 3.583 1.00 0.00 N ATOM 0 H ARG A 22 -7.150 8.095 7.861 1.00 0.00 H new ATOM 0 HA ARG A 22 -7.783 9.702 6.413 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -6.467 11.500 5.967 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -5.432 10.806 7.199 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.495 9.474 5.019 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.043 10.950 4.249 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.452 11.235 6.775 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.591 10.700 5.346 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.559 13.370 5.880 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.015 11.020 3.303 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.804 12.259 2.061 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.288 14.955 4.280 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.957 14.477 2.611 1.00 0.00 H new ATOM 297 N CYS A 23 -6.752 7.307 5.023 1.00 0.00 N ATOM 298 CA CYS A 23 -6.681 6.462 3.837 1.00 0.00 C ATOM 299 C CYS A 23 -8.077 6.062 3.369 1.00 0.00 C ATOM 300 O CYS A 23 -8.963 5.757 4.168 1.00 0.00 O ATOM 301 CB CYS A 23 -5.849 5.211 4.126 1.00 0.00 C ATOM 302 SG CYS A 23 -6.807 3.824 4.818 1.00 0.00 S ATOM 0 H CYS A 23 -6.877 6.796 5.897 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.201 7.033 3.042 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.372 4.884 3.202 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.052 5.471 4.822 1.00 0.00 H new ATOM 0 HG CYS A 23 -6.663 3.799 6.110 1.00 0.00 H new ATOM 307 N PRO A 24 -8.279 6.061 2.043 1.00 0.00 N ATOM 308 CA PRO A 24 -9.565 5.700 1.439 1.00 0.00 C ATOM 309 C PRO A 24 -9.877 4.214 1.586 1.00 0.00 C ATOM 310 O PRO A 24 -9.968 3.489 0.596 1.00 0.00 O ATOM 311 CB PRO A 24 -9.378 6.064 -0.036 1.00 0.00 C ATOM 312 CG PRO A 24 -7.908 5.989 -0.261 1.00 0.00 C ATOM 313 CD PRO A 24 -7.269 6.413 1.032 1.00 0.00 C ATOM 0 HA PRO A 24 -10.399 6.214 1.917 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.914 5.372 -0.686 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.761 7.062 -0.249 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.606 4.977 -0.532 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.605 6.642 -1.079 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -6.328 5.891 1.205 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.048 7.480 1.040 1.00 0.00 H new ATOM 321 N MET A 25 -10.041 3.769 2.827 1.00 0.00 N ATOM 322 CA MET A 25 -10.345 2.369 3.102 1.00 0.00 C ATOM 323 C MET A 25 -11.078 2.223 4.432 1.00 0.00 C ATOM 324 O MET A 25 -10.657 2.776 5.449 1.00 0.00 O ATOM 325 CB MET A 25 -9.059 1.540 3.122 1.00 0.00 C ATOM 326 CG MET A 25 -8.751 0.865 1.795 1.00 0.00 C ATOM 327 SD MET A 25 -9.444 -0.796 1.684 1.00 0.00 S ATOM 328 CE MET A 25 -8.676 -1.578 3.101 1.00 0.00 C ATOM 0 H MET A 25 -9.969 4.356 3.658 1.00 0.00 H new ATOM 0 HA MET A 25 -10.994 2.001 2.307 1.00 0.00 H new ATOM 0 HB2 MET A 25 -8.224 2.186 3.394 1.00 0.00 H new ATOM 0 HB3 MET A 25 -9.139 0.779 3.898 1.00 0.00 H new ATOM 0 HG2 MET A 25 -9.145 1.474 0.982 1.00 0.00 H new ATOM 0 HG3 MET A 25 -7.671 0.814 1.660 1.00 0.00 H new ATOM 0 HE1 MET A 25 -8.274 -2.548 2.808 1.00 0.00 H new ATOM 0 HE2 MET A 25 -7.868 -0.947 3.471 1.00 0.00 H new ATOM 0 HE3 MET A 25 -9.418 -1.716 3.887 1.00 0.00 H new ATOM 338 N LYS A 26 -12.176 1.476 4.418 1.00 0.00 N ATOM 339 CA LYS A 26 -12.968 1.256 5.622 1.00 0.00 C ATOM 340 C LYS A 26 -12.940 -0.213 6.032 1.00 0.00 C ATOM 341 O LYS A 26 -13.132 -1.103 5.202 1.00 0.00 O ATOM 342 CB LYS A 26 -14.413 1.706 5.397 1.00 0.00 C ATOM 343 CG LYS A 26 -14.614 3.204 5.542 1.00 0.00 C ATOM 344 CD LYS A 26 -15.764 3.699 4.681 1.00 0.00 C ATOM 345 CE LYS A 26 -15.696 5.204 4.471 1.00 0.00 C ATOM 346 NZ LYS A 26 -16.439 5.628 3.252 1.00 0.00 N ATOM 0 H LYS A 26 -12.538 1.012 3.585 1.00 0.00 H new ATOM 0 HA LYS A 26 -12.531 1.848 6.426 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -14.728 1.401 4.399 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -15.060 1.191 6.107 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -14.810 3.446 6.587 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -13.698 3.724 5.261 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -15.740 3.194 3.715 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -16.711 3.439 5.153 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -16.109 5.711 5.343 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -14.654 5.512 4.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -16.369 6.660 3.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -16.029 5.164 2.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -17.439 5.357 3.343 1.00 0.00 H new ATOM 360 N LEU A 27 -12.700 -0.461 7.315 1.00 0.00 N ATOM 361 CA LEU A 27 -12.648 -1.823 7.834 1.00 0.00 C ATOM 362 C LEU A 27 -13.766 -2.063 8.844 1.00 0.00 C ATOM 363 O LEU A 27 -14.717 -2.795 8.569 1.00 0.00 O ATOM 364 CB LEU A 27 -11.290 -2.089 8.487 1.00 0.00 C ATOM 365 CG LEU A 27 -10.105 -1.314 7.910 1.00 0.00 C ATOM 366 CD1 LEU A 27 -10.214 -1.220 6.396 1.00 0.00 C ATOM 367 CD2 LEU A 27 -10.024 0.074 8.528 1.00 0.00 C ATOM 0 H LEU A 27 -12.538 0.263 8.015 1.00 0.00 H new ATOM 0 HA LEU A 27 -12.784 -2.510 6.999 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -11.368 -1.856 9.549 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -11.074 -3.155 8.409 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.190 -1.853 8.155 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.362 -0.665 6.004 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -10.222 -2.223 5.969 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.137 -0.705 6.129 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.175 0.611 8.106 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.942 0.621 8.315 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -9.897 -0.015 9.607 1.00 0.00 H new ATOM 379 N SER A 28 -13.645 -1.440 10.012 1.00 0.00 N ATOM 380 CA SER A 28 -14.645 -1.588 11.063 1.00 0.00 C ATOM 381 C SER A 28 -14.064 -1.209 12.422 1.00 0.00 C ATOM 382 O SER A 28 -12.871 -0.931 12.544 1.00 0.00 O ATOM 383 CB SER A 28 -15.167 -3.026 11.102 1.00 0.00 C ATOM 384 OG SER A 28 -16.401 -3.139 10.416 1.00 0.00 O ATOM 0 H SER A 28 -12.865 -0.829 10.254 1.00 0.00 H new ATOM 0 HA SER A 28 -15.473 -0.915 10.840 1.00 0.00 H new ATOM 0 HB2 SER A 28 -14.434 -3.695 10.651 1.00 0.00 H new ATOM 0 HB3 SER A 28 -15.293 -3.343 12.137 1.00 0.00 H new ATOM 0 HG SER A 28 -16.248 -3.052 9.452 1.00 0.00 H new ATOM 390 N ARG A 29 -14.917 -1.199 13.441 1.00 0.00 N ATOM 391 CA ARG A 29 -14.490 -0.853 14.792 1.00 0.00 C ATOM 392 C ARG A 29 -13.781 -2.030 15.456 1.00 0.00 C ATOM 393 O ARG A 29 -13.519 -2.010 16.659 1.00 0.00 O ATOM 394 CB ARG A 29 -15.692 -0.425 15.636 1.00 0.00 C ATOM 395 CG ARG A 29 -15.359 0.627 16.680 1.00 0.00 C ATOM 396 CD ARG A 29 -16.384 0.640 17.804 1.00 0.00 C ATOM 397 NE ARG A 29 -16.465 -0.649 18.485 1.00 0.00 N ATOM 398 CZ ARG A 29 -17.331 -0.913 19.458 1.00 0.00 C ATOM 399 NH1 ARG A 29 -18.184 0.018 19.861 1.00 0.00 N ATOM 400 NH2 ARG A 29 -17.344 -2.111 20.029 1.00 0.00 N ATOM 0 H ARG A 29 -15.908 -1.426 13.357 1.00 0.00 H new ATOM 0 HA ARG A 29 -13.789 -0.021 14.723 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -16.469 -0.037 14.977 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -16.106 -1.302 16.135 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -14.369 0.432 17.091 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -15.321 1.609 16.209 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -16.122 1.415 18.524 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -17.363 0.898 17.399 1.00 0.00 H new ATOM 0 HE ARG A 29 -15.822 -1.387 18.198 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -18.177 0.940 19.424 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -18.848 -0.187 20.608 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -16.689 -2.830 19.721 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -18.009 -2.313 20.776 1.00 0.00 H new ATOM 414 N ARG A 30 -13.475 -3.053 14.665 1.00 0.00 N ATOM 415 CA ARG A 30 -12.799 -4.239 15.177 1.00 0.00 C ATOM 416 C ARG A 30 -11.457 -4.442 14.480 1.00 0.00 C ATOM 417 O ARG A 30 -10.440 -4.690 15.129 1.00 0.00 O ATOM 418 CB ARG A 30 -13.678 -5.476 14.986 1.00 0.00 C ATOM 419 CG ARG A 30 -14.636 -5.726 16.139 1.00 0.00 C ATOM 420 CD ARG A 30 -15.752 -6.679 15.739 1.00 0.00 C ATOM 421 NE ARG A 30 -16.971 -6.449 16.510 1.00 0.00 N ATOM 422 CZ ARG A 30 -18.152 -6.965 16.188 1.00 0.00 C ATOM 423 NH1 ARG A 30 -18.272 -7.737 15.117 1.00 0.00 N ATOM 424 NH2 ARG A 30 -19.215 -6.710 16.940 1.00 0.00 N ATOM 0 H ARG A 30 -13.684 -3.084 13.667 1.00 0.00 H new ATOM 0 HA ARG A 30 -12.618 -4.092 16.242 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -14.251 -5.365 14.066 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -13.039 -6.350 14.860 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -14.088 -6.140 16.985 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -15.065 -4.780 16.469 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -15.967 -6.560 14.677 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -15.420 -7.707 15.884 1.00 0.00 H new ATOM 0 HE ARG A 30 -16.912 -5.860 17.341 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -17.456 -7.936 14.538 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -19.180 -8.132 14.872 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -19.125 -6.118 17.766 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -20.122 -7.106 16.693 1.00 0.00 H new ATOM 438 N ASP A 31 -11.462 -4.337 13.156 1.00 0.00 N ATOM 439 CA ASP A 31 -10.245 -4.509 12.371 1.00 0.00 C ATOM 440 C ASP A 31 -9.502 -3.185 12.223 1.00 0.00 C ATOM 441 O ASP A 31 -8.533 -3.086 11.468 1.00 0.00 O ATOM 442 CB ASP A 31 -10.580 -5.077 10.991 1.00 0.00 C ATOM 443 CG ASP A 31 -10.922 -6.553 11.040 1.00 0.00 C ATOM 444 OD1 ASP A 31 -11.027 -7.102 12.157 1.00 0.00 O ATOM 445 OD2 ASP A 31 -11.087 -7.160 9.961 1.00 0.00 O ATOM 0 H ASP A 31 -12.295 -4.134 12.604 1.00 0.00 H new ATOM 0 HA ASP A 31 -9.598 -5.211 12.897 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -11.420 -4.526 10.569 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.732 -4.925 10.323 1.00 0.00 H new ATOM 450 N LEU A 32 -9.962 -2.171 12.946 1.00 0.00 N ATOM 451 CA LEU A 32 -9.341 -0.851 12.895 1.00 0.00 C ATOM 452 C LEU A 32 -7.909 -0.903 13.416 1.00 0.00 C ATOM 453 O LEU A 32 -6.972 -0.423 12.777 1.00 0.00 O ATOM 454 CB LEU A 32 -10.158 0.150 13.714 1.00 0.00 C ATOM 455 CG LEU A 32 -10.148 1.594 13.212 1.00 0.00 C ATOM 456 CD1 LEU A 32 -10.324 1.636 11.702 1.00 0.00 C ATOM 457 CD2 LEU A 32 -11.236 2.406 13.900 1.00 0.00 C ATOM 0 H LEU A 32 -10.763 -2.236 13.575 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.318 -0.527 11.855 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -11.191 -0.195 13.746 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -9.786 0.140 14.739 1.00 0.00 H new ATOM 0 HG LEU A 32 -9.182 2.036 13.457 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -10.314 2.672 11.363 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -9.509 1.091 11.225 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -11.275 1.175 11.434 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -11.214 3.431 13.530 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -12.209 1.964 13.687 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -11.065 2.405 14.977 1.00 0.00 H new ATOM 469 N PRO A 33 -7.731 -1.501 14.604 1.00 0.00 N ATOM 470 CA PRO A 33 -6.415 -1.633 15.235 1.00 0.00 C ATOM 471 C PRO A 33 -5.513 -2.614 14.495 1.00 0.00 C ATOM 472 O PRO A 33 -4.288 -2.525 14.572 1.00 0.00 O ATOM 473 CB PRO A 33 -6.744 -2.159 16.635 1.00 0.00 C ATOM 474 CG PRO A 33 -8.052 -2.855 16.480 1.00 0.00 C ATOM 475 CD PRO A 33 -8.802 -2.096 15.421 1.00 0.00 C ATOM 0 HA PRO A 33 -5.867 -0.691 15.237 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -5.973 -2.841 16.993 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -6.811 -1.346 17.358 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -7.908 -3.895 16.187 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -8.604 -2.862 17.420 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -9.439 -2.754 14.830 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -9.448 -1.332 15.855 1.00 0.00 H new ATOM 483 N ALA A 34 -6.126 -3.550 13.779 1.00 0.00 N ATOM 484 CA ALA A 34 -5.377 -4.547 13.024 1.00 0.00 C ATOM 485 C ALA A 34 -5.039 -4.037 11.627 1.00 0.00 C ATOM 486 O ALA A 34 -4.072 -4.483 11.010 1.00 0.00 O ATOM 487 CB ALA A 34 -6.166 -5.846 12.937 1.00 0.00 C ATOM 0 H ALA A 34 -7.139 -3.639 13.706 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.441 -4.738 13.550 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.595 -6.581 12.371 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.352 -6.226 13.941 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.117 -5.661 12.437 1.00 0.00 H new ATOM 493 N HIS A 35 -5.843 -3.101 11.133 1.00 0.00 N ATOM 494 CA HIS A 35 -5.629 -2.530 9.808 1.00 0.00 C ATOM 495 C HIS A 35 -4.540 -1.462 9.846 1.00 0.00 C ATOM 496 O HIS A 35 -3.811 -1.269 8.873 1.00 0.00 O ATOM 497 CB HIS A 35 -6.929 -1.931 9.271 1.00 0.00 C ATOM 498 CG HIS A 35 -6.726 -0.990 8.124 1.00 0.00 C ATOM 499 ND1 HIS A 35 -6.667 -1.406 6.810 1.00 0.00 N ATOM 500 CD2 HIS A 35 -6.569 0.354 8.098 1.00 0.00 C ATOM 501 CE1 HIS A 35 -6.481 -0.359 6.027 1.00 0.00 C ATOM 502 NE2 HIS A 35 -6.419 0.722 6.784 1.00 0.00 N ATOM 0 H HIS A 35 -6.649 -2.722 11.630 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.305 -3.330 9.143 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -7.588 -2.739 8.955 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.437 -1.403 10.078 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.563 1.014 8.952 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.394 -0.382 4.951 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -6.282 1.675 6.447 1.00 0.00 H new ATOM 510 N LEU A 36 -4.437 -0.770 10.975 1.00 0.00 N ATOM 511 CA LEU A 36 -3.438 0.280 11.141 1.00 0.00 C ATOM 512 C LEU A 36 -2.099 -0.305 11.579 1.00 0.00 C ATOM 513 O LEU A 36 -1.174 0.428 11.926 1.00 0.00 O ATOM 514 CB LEU A 36 -3.916 1.310 12.165 1.00 0.00 C ATOM 515 CG LEU A 36 -5.192 2.072 11.805 1.00 0.00 C ATOM 516 CD1 LEU A 36 -5.635 2.950 12.966 1.00 0.00 C ATOM 517 CD2 LEU A 36 -4.979 2.909 10.552 1.00 0.00 C ATOM 0 H LEU A 36 -5.033 -0.917 11.789 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.301 0.771 10.178 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.077 0.801 13.115 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.117 2.034 12.323 1.00 0.00 H new ATOM 0 HG LEU A 36 -5.980 1.347 11.603 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -6.544 3.485 12.692 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.830 2.328 13.839 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.849 3.668 13.200 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -5.898 3.444 10.311 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -4.176 3.626 10.725 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.710 2.257 9.721 1.00 0.00 H new ATOM 529 N GLN A 37 -2.004 -1.631 11.557 1.00 0.00 N ATOM 530 CA GLN A 37 -0.778 -2.315 11.951 1.00 0.00 C ATOM 531 C GLN A 37 0.050 -2.695 10.728 1.00 0.00 C ATOM 532 O GLN A 37 1.249 -2.418 10.666 1.00 0.00 O ATOM 533 CB GLN A 37 -1.106 -3.565 12.768 1.00 0.00 C ATOM 534 CG GLN A 37 0.091 -4.474 12.997 1.00 0.00 C ATOM 535 CD GLN A 37 1.024 -3.951 14.071 1.00 0.00 C ATOM 536 OE1 GLN A 37 0.581 -3.490 15.124 1.00 0.00 O ATOM 537 NE2 GLN A 37 2.324 -4.019 13.811 1.00 0.00 N ATOM 0 H GLN A 37 -2.761 -2.252 11.271 1.00 0.00 H new ATOM 0 HA GLN A 37 -0.192 -1.632 12.566 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -1.511 -3.262 13.733 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -1.887 -4.128 12.257 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.260 -5.467 13.278 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.643 -4.584 12.064 1.00 0.00 H new ATOM 0 HE21 GLN A 37 2.647 -4.409 12.926 1.00 0.00 H new ATOM 0 HE22 GLN A 37 3.000 -3.682 14.497 1.00 0.00 H new ATOM 546 N HIS A 38 -0.596 -3.331 9.756 1.00 0.00 N ATOM 547 CA HIS A 38 0.081 -3.750 8.534 1.00 0.00 C ATOM 548 C HIS A 38 -0.914 -3.909 7.389 1.00 0.00 C ATOM 549 O HIS A 38 -0.701 -4.705 6.474 1.00 0.00 O ATOM 550 CB HIS A 38 0.827 -5.064 8.764 1.00 0.00 C ATOM 551 CG HIS A 38 -0.046 -6.168 9.275 1.00 0.00 C ATOM 552 ND1 HIS A 38 0.096 -7.483 8.886 1.00 0.00 N ATOM 553 CD2 HIS A 38 -1.077 -6.146 10.152 1.00 0.00 C ATOM 554 CE1 HIS A 38 -0.810 -8.222 9.499 1.00 0.00 C ATOM 555 NE2 HIS A 38 -1.535 -7.435 10.274 1.00 0.00 N ATOM 0 H HIS A 38 -1.588 -3.568 9.791 1.00 0.00 H new ATOM 0 HA HIS A 38 0.799 -2.977 8.262 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.287 -5.380 7.827 1.00 0.00 H new ATOM 0 HB3 HIS A 38 1.636 -4.893 9.475 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -1.467 -5.277 10.661 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -0.937 -9.289 9.386 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -2.309 -7.736 10.866 1.00 0.00 H new ATOM 563 N ASP A 39 -2.002 -3.149 7.447 1.00 0.00 N ATOM 564 CA ASP A 39 -3.031 -3.206 6.415 1.00 0.00 C ATOM 565 C ASP A 39 -3.284 -1.823 5.823 1.00 0.00 C ATOM 566 O ASP A 39 -3.731 -1.696 4.683 1.00 0.00 O ATOM 567 CB ASP A 39 -4.329 -3.775 6.989 1.00 0.00 C ATOM 568 CG ASP A 39 -5.022 -4.721 6.028 1.00 0.00 C ATOM 569 OD1 ASP A 39 -4.579 -4.813 4.864 1.00 0.00 O ATOM 570 OD2 ASP A 39 -6.007 -5.369 6.440 1.00 0.00 O ATOM 0 H ASP A 39 -2.194 -2.486 8.198 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.677 -3.862 5.620 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -4.112 -4.301 7.919 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -5.003 -2.955 7.237 1.00 0.00 H new ATOM 575 N CYS A 40 -2.997 -0.789 6.607 1.00 0.00 N ATOM 576 CA CYS A 40 -3.195 0.586 6.162 1.00 0.00 C ATOM 577 C CYS A 40 -2.156 0.974 5.114 1.00 0.00 C ATOM 578 O CYS A 40 -0.950 0.849 5.324 1.00 0.00 O ATOM 579 CB CYS A 40 -3.118 1.545 7.352 1.00 0.00 C ATOM 580 SG CYS A 40 -3.763 3.213 7.006 1.00 0.00 S ATOM 0 H CYS A 40 -2.627 -0.877 7.553 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.184 0.656 5.710 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.675 1.118 8.186 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.079 1.628 7.671 1.00 0.00 H new ATOM 0 HG CYS A 40 -4.941 3.342 7.541 1.00 0.00 H new ATOM 585 N PRO A 41 -2.635 1.456 3.957 1.00 0.00 N ATOM 586 CA PRO A 41 -1.765 1.873 2.854 1.00 0.00 C ATOM 587 C PRO A 41 -0.988 3.145 3.176 1.00 0.00 C ATOM 588 O PRO A 41 0.229 3.203 3.003 1.00 0.00 O ATOM 589 CB PRO A 41 -2.744 2.121 1.704 1.00 0.00 C ATOM 590 CG PRO A 41 -4.038 2.441 2.371 1.00 0.00 C ATOM 591 CD PRO A 41 -4.061 1.632 3.638 1.00 0.00 C ATOM 0 HA PRO A 41 -1.004 1.125 2.631 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.411 2.943 1.071 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.835 1.243 1.065 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.113 3.507 2.587 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.881 2.186 1.729 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.590 2.152 4.437 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.562 0.675 3.494 1.00 0.00 H new ATOM 599 N LYS A 42 -1.700 4.164 3.647 1.00 0.00 N ATOM 600 CA LYS A 42 -1.078 5.436 3.996 1.00 0.00 C ATOM 601 C LYS A 42 -0.494 5.387 5.404 1.00 0.00 C ATOM 602 O LYS A 42 -0.321 6.420 6.051 1.00 0.00 O ATOM 603 CB LYS A 42 -2.100 6.571 3.896 1.00 0.00 C ATOM 604 CG LYS A 42 -2.685 6.741 2.504 1.00 0.00 C ATOM 605 CD LYS A 42 -3.005 8.196 2.208 1.00 0.00 C ATOM 606 CE LYS A 42 -3.580 8.368 0.811 1.00 0.00 C ATOM 607 NZ LYS A 42 -4.049 9.760 0.570 1.00 0.00 N ATOM 0 H LYS A 42 -2.709 4.133 3.796 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.268 5.622 3.291 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -2.910 6.383 4.601 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -1.625 7.504 4.198 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -1.979 6.365 1.763 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -3.591 6.142 2.414 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -3.717 8.570 2.944 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -2.100 8.796 2.306 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -2.822 8.107 0.072 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -4.411 7.676 0.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -4.434 9.835 -0.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -4.790 10.001 1.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -3.251 10.418 0.676 1.00 0.00 H new ATOM 621 N ARG A 43 -0.189 4.181 5.872 1.00 0.00 N ATOM 622 CA ARG A 43 0.377 3.999 7.203 1.00 0.00 C ATOM 623 C ARG A 43 1.587 4.906 7.409 1.00 0.00 C ATOM 624 O ARG A 43 1.942 5.237 8.540 1.00 0.00 O ATOM 625 CB ARG A 43 0.780 2.538 7.414 1.00 0.00 C ATOM 626 CG ARG A 43 1.610 1.965 6.277 1.00 0.00 C ATOM 627 CD ARG A 43 1.533 0.447 6.241 1.00 0.00 C ATOM 628 NE ARG A 43 2.653 -0.174 6.944 1.00 0.00 N ATOM 629 CZ ARG A 43 2.697 -0.330 8.262 1.00 0.00 C ATOM 630 NH1 ARG A 43 1.690 0.087 9.017 1.00 0.00 N ATOM 631 NH2 ARG A 43 3.751 -0.905 8.828 1.00 0.00 N ATOM 0 H ARG A 43 -0.324 3.316 5.349 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.386 4.268 7.934 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.345 2.456 8.342 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -0.120 1.935 7.535 1.00 0.00 H new ATOM 0 HG2 ARG A 43 1.259 2.371 5.328 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.649 2.275 6.391 1.00 0.00 H new ATOM 0 HD2 ARG A 43 0.596 0.121 6.692 1.00 0.00 H new ATOM 0 HD3 ARG A 43 1.523 0.109 5.205 1.00 0.00 H new ATOM 0 HE ARG A 43 3.444 -0.506 6.392 1.00 0.00 H new ATOM 0 HH11 ARG A 43 0.878 0.529 8.586 1.00 0.00 H new ATOM 0 HH12 ARG A 43 1.727 -0.034 10.029 1.00 0.00 H new ATOM 0 HH21 ARG A 43 4.528 -1.227 8.251 1.00 0.00 H new ATOM 0 HH22 ARG A 43 3.784 -1.025 9.840 1.00 0.00 H new ATOM 645 N ARG A 44 2.216 5.303 6.307 1.00 0.00 N ATOM 646 CA ARG A 44 3.386 6.170 6.366 1.00 0.00 C ATOM 647 C ARG A 44 4.549 5.467 7.062 1.00 0.00 C ATOM 648 O ARG A 44 5.033 5.922 8.099 1.00 0.00 O ATOM 649 CB ARG A 44 3.049 7.469 7.101 1.00 0.00 C ATOM 650 CG ARG A 44 2.696 8.619 6.173 1.00 0.00 C ATOM 651 CD ARG A 44 1.459 8.308 5.346 1.00 0.00 C ATOM 652 NE ARG A 44 1.401 9.107 4.124 1.00 0.00 N ATOM 653 CZ ARG A 44 2.045 8.789 3.007 1.00 0.00 C ATOM 654 NH1 ARG A 44 2.790 7.693 2.956 1.00 0.00 N ATOM 655 NH2 ARG A 44 1.943 9.567 1.937 1.00 0.00 N ATOM 0 H ARG A 44 1.935 5.038 5.363 1.00 0.00 H new ATOM 0 HA ARG A 44 3.684 6.405 5.344 1.00 0.00 H new ATOM 0 HB2 ARG A 44 2.213 7.288 7.776 1.00 0.00 H new ATOM 0 HB3 ARG A 44 3.900 7.759 7.718 1.00 0.00 H new ATOM 0 HG2 ARG A 44 2.525 9.522 6.759 1.00 0.00 H new ATOM 0 HG3 ARG A 44 3.536 8.824 5.510 1.00 0.00 H new ATOM 0 HD2 ARG A 44 1.453 7.249 5.087 1.00 0.00 H new ATOM 0 HD3 ARG A 44 0.567 8.495 5.944 1.00 0.00 H new ATOM 0 HE ARG A 44 0.835 9.955 4.129 1.00 0.00 H new ATOM 0 HH11 ARG A 44 2.869 7.092 3.776 1.00 0.00 H new ATOM 0 HH12 ARG A 44 3.283 7.451 2.097 1.00 0.00 H new ATOM 0 HH21 ARG A 44 1.370 10.410 1.972 1.00 0.00 H new ATOM 0 HH22 ARG A 44 2.438 9.322 1.079 1.00 0.00 H new ATOM 669 N LEU A 45 4.992 4.356 6.484 1.00 0.00 N ATOM 670 CA LEU A 45 6.097 3.589 7.048 1.00 0.00 C ATOM 671 C LEU A 45 7.053 3.127 5.953 1.00 0.00 C ATOM 672 O LEU A 45 6.760 2.188 5.212 1.00 0.00 O ATOM 673 CB LEU A 45 5.564 2.380 7.819 1.00 0.00 C ATOM 674 CG LEU A 45 5.257 2.611 9.299 1.00 0.00 C ATOM 675 CD1 LEU A 45 4.921 1.296 9.986 1.00 0.00 C ATOM 676 CD2 LEU A 45 6.431 3.290 9.989 1.00 0.00 C ATOM 0 H LEU A 45 4.603 3.966 5.625 1.00 0.00 H new ATOM 0 HA LEU A 45 6.644 4.236 7.733 1.00 0.00 H new ATOM 0 HB2 LEU A 45 4.654 2.034 7.329 1.00 0.00 H new ATOM 0 HB3 LEU A 45 6.294 1.574 7.741 1.00 0.00 H new ATOM 0 HG LEU A 45 4.390 3.268 9.372 1.00 0.00 H new ATOM 0 HD11 LEU A 45 4.705 1.480 11.038 1.00 0.00 H new ATOM 0 HD12 LEU A 45 4.048 0.849 9.510 1.00 0.00 H new ATOM 0 HD13 LEU A 45 5.768 0.615 9.903 1.00 0.00 H new ATOM 0 HD21 LEU A 45 6.194 3.446 11.041 1.00 0.00 H new ATOM 0 HD22 LEU A 45 7.316 2.659 9.906 1.00 0.00 H new ATOM 0 HD23 LEU A 45 6.625 4.252 9.514 1.00 0.00 H new ATOM 688 N LYS A 46 8.200 3.791 5.857 1.00 0.00 N ATOM 689 CA LYS A 46 9.203 3.447 4.856 1.00 0.00 C ATOM 690 C LYS A 46 10.388 2.730 5.495 1.00 0.00 C ATOM 691 O LYS A 46 10.606 2.827 6.703 1.00 0.00 O ATOM 692 CB LYS A 46 9.685 4.706 4.133 1.00 0.00 C ATOM 693 CG LYS A 46 11.118 4.614 3.640 1.00 0.00 C ATOM 694 CD LYS A 46 11.592 5.933 3.052 1.00 0.00 C ATOM 695 CE LYS A 46 13.088 6.124 3.245 1.00 0.00 C ATOM 696 NZ LYS A 46 13.452 7.563 3.367 1.00 0.00 N ATOM 0 H LYS A 46 8.458 4.571 6.461 1.00 0.00 H new ATOM 0 HA LYS A 46 8.741 2.774 4.133 1.00 0.00 H new ATOM 0 HB2 LYS A 46 9.030 4.901 3.284 1.00 0.00 H new ATOM 0 HB3 LYS A 46 9.596 5.558 4.807 1.00 0.00 H new ATOM 0 HG2 LYS A 46 11.770 4.328 4.465 1.00 0.00 H new ATOM 0 HG3 LYS A 46 11.195 3.830 2.886 1.00 0.00 H new ATOM 0 HD2 LYS A 46 11.354 5.965 1.989 1.00 0.00 H new ATOM 0 HD3 LYS A 46 11.055 6.756 3.523 1.00 0.00 H new ATOM 0 HE2 LYS A 46 13.410 5.591 4.140 1.00 0.00 H new ATOM 0 HE3 LYS A 46 13.622 5.684 2.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 14.480 7.651 3.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 13.168 8.067 2.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 12.963 7.977 4.186 1.00 0.00 H new ATOM 710 N CYS A 47 11.151 2.012 4.678 1.00 0.00 N ATOM 711 CA CYS A 47 12.314 1.280 5.164 1.00 0.00 C ATOM 712 C CYS A 47 13.483 2.226 5.422 1.00 0.00 C ATOM 713 O CYS A 47 13.696 3.182 4.677 1.00 0.00 O ATOM 714 CB CYS A 47 12.726 0.207 4.153 1.00 0.00 C ATOM 715 SG CYS A 47 14.213 -0.731 4.629 1.00 0.00 S ATOM 0 H CYS A 47 10.985 1.922 3.676 1.00 0.00 H new ATOM 0 HA CYS A 47 12.043 0.800 6.104 1.00 0.00 H new ATOM 0 HB2 CYS A 47 11.898 -0.489 4.020 1.00 0.00 H new ATOM 0 HB3 CYS A 47 12.902 0.681 3.187 1.00 0.00 H new ATOM 0 HG CYS A 47 13.891 -1.645 5.496 1.00 0.00 H new ATOM 720 N GLU A 48 14.236 1.952 6.482 1.00 0.00 N ATOM 721 CA GLU A 48 15.383 2.779 6.839 1.00 0.00 C ATOM 722 C GLU A 48 16.626 2.349 6.065 1.00 0.00 C ATOM 723 O GLU A 48 17.752 2.651 6.460 1.00 0.00 O ATOM 724 CB GLU A 48 15.651 2.696 8.343 1.00 0.00 C ATOM 725 CG GLU A 48 14.388 2.686 9.187 1.00 0.00 C ATOM 726 CD GLU A 48 13.887 4.081 9.505 1.00 0.00 C ATOM 727 OE1 GLU A 48 14.355 5.041 8.857 1.00 0.00 O ATOM 728 OE2 GLU A 48 13.028 4.214 10.402 1.00 0.00 O ATOM 0 H GLU A 48 14.073 1.164 7.109 1.00 0.00 H new ATOM 0 HA GLU A 48 15.151 3.811 6.575 1.00 0.00 H new ATOM 0 HB2 GLU A 48 16.225 1.793 8.552 1.00 0.00 H new ATOM 0 HB3 GLU A 48 16.270 3.543 8.640 1.00 0.00 H new ATOM 0 HG2 GLU A 48 13.608 2.135 8.661 1.00 0.00 H new ATOM 0 HG3 GLU A 48 14.582 2.153 10.118 1.00 0.00 H new ATOM 735 N PHE A 49 16.412 1.640 4.961 1.00 0.00 N ATOM 736 CA PHE A 49 17.515 1.166 4.132 1.00 0.00 C ATOM 737 C PHE A 49 17.236 1.429 2.655 1.00 0.00 C ATOM 738 O PHE A 49 17.808 2.340 2.056 1.00 0.00 O ATOM 739 CB PHE A 49 17.747 -0.329 4.361 1.00 0.00 C ATOM 740 CG PHE A 49 18.240 -0.654 5.742 1.00 0.00 C ATOM 741 CD1 PHE A 49 17.385 -0.591 6.830 1.00 0.00 C ATOM 742 CD2 PHE A 49 19.559 -1.023 5.951 1.00 0.00 C ATOM 743 CE1 PHE A 49 17.836 -0.891 8.102 1.00 0.00 C ATOM 744 CE2 PHE A 49 20.015 -1.324 7.221 1.00 0.00 C ATOM 745 CZ PHE A 49 19.153 -1.256 8.298 1.00 0.00 C ATOM 0 H PHE A 49 15.486 1.381 4.620 1.00 0.00 H new ATOM 0 HA PHE A 49 18.413 1.713 4.417 1.00 0.00 H new ATOM 0 HB2 PHE A 49 16.815 -0.865 4.181 1.00 0.00 H new ATOM 0 HB3 PHE A 49 18.470 -0.692 3.631 1.00 0.00 H new ATOM 0 HD1 PHE A 49 16.354 -0.304 6.683 1.00 0.00 H new ATOM 0 HD2 PHE A 49 20.238 -1.076 5.113 1.00 0.00 H new ATOM 0 HE1 PHE A 49 17.159 -0.840 8.942 1.00 0.00 H new ATOM 0 HE2 PHE A 49 21.045 -1.612 7.371 1.00 0.00 H new ATOM 0 HZ PHE A 49 19.508 -1.488 9.291 1.00 0.00 H new ATOM 755 N CYS A 50 16.353 0.624 2.073 1.00 0.00 N ATOM 756 CA CYS A 50 15.998 0.767 0.667 1.00 0.00 C ATOM 757 C CYS A 50 15.112 1.991 0.451 1.00 0.00 C ATOM 758 O CYS A 50 15.118 2.593 -0.622 1.00 0.00 O ATOM 759 CB CYS A 50 15.280 -0.490 0.170 1.00 0.00 C ATOM 760 SG CYS A 50 13.701 -0.827 1.016 1.00 0.00 S ATOM 0 H CYS A 50 15.870 -0.135 2.554 1.00 0.00 H new ATOM 0 HA CYS A 50 16.918 0.901 0.098 1.00 0.00 H new ATOM 0 HB2 CYS A 50 15.093 -0.390 -0.899 1.00 0.00 H new ATOM 0 HB3 CYS A 50 15.940 -1.348 0.300 1.00 0.00 H new ATOM 0 HG CYS A 50 13.906 -0.920 2.296 1.00 0.00 H new ATOM 765 N GLY A 51 14.352 2.353 1.480 1.00 0.00 N ATOM 766 CA GLY A 51 13.472 3.503 1.383 1.00 0.00 C ATOM 767 C GLY A 51 12.279 3.247 0.483 1.00 0.00 C ATOM 768 O GLY A 51 12.101 3.923 -0.531 1.00 0.00 O ATOM 0 H GLY A 51 14.330 1.871 2.379 1.00 0.00 H new ATOM 0 HA2 GLY A 51 13.120 3.772 2.379 1.00 0.00 H new ATOM 0 HA3 GLY A 51 14.034 4.356 1.002 1.00 0.00 H new ATOM 772 N CYS A 52 11.462 2.267 0.852 1.00 0.00 N ATOM 773 CA CYS A 52 10.281 1.921 0.069 1.00 0.00 C ATOM 774 C CYS A 52 9.133 1.492 0.978 1.00 0.00 C ATOM 775 O CYS A 52 9.259 0.539 1.747 1.00 0.00 O ATOM 776 CB CYS A 52 10.609 0.802 -0.920 1.00 0.00 C ATOM 777 SG CYS A 52 11.670 1.317 -2.291 1.00 0.00 S ATOM 0 H CYS A 52 11.595 1.698 1.688 1.00 0.00 H new ATOM 0 HA CYS A 52 9.971 2.807 -0.485 1.00 0.00 H new ATOM 0 HB2 CYS A 52 11.097 -0.012 -0.383 1.00 0.00 H new ATOM 0 HB3 CYS A 52 9.678 0.404 -1.324 1.00 0.00 H new ATOM 0 HG CYS A 52 12.134 2.509 -2.057 1.00 0.00 H new ATOM 783 N ASP A 53 8.015 2.203 0.884 1.00 0.00 N ATOM 784 CA ASP A 53 6.844 1.897 1.698 1.00 0.00 C ATOM 785 C ASP A 53 6.719 0.394 1.927 1.00 0.00 C ATOM 786 O ASP A 53 6.992 -0.406 1.032 1.00 0.00 O ATOM 787 CB ASP A 53 5.577 2.430 1.027 1.00 0.00 C ATOM 788 CG ASP A 53 5.459 1.992 -0.419 1.00 0.00 C ATOM 789 OD1 ASP A 53 5.615 0.782 -0.687 1.00 0.00 O ATOM 790 OD2 ASP A 53 5.213 2.859 -1.284 1.00 0.00 O ATOM 0 H ASP A 53 7.895 2.995 0.253 1.00 0.00 H new ATOM 0 HA ASP A 53 6.967 2.385 2.665 1.00 0.00 H new ATOM 0 HB2 ASP A 53 4.704 2.085 1.580 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.575 3.519 1.075 1.00 0.00 H new ATOM 795 N PHE A 54 6.307 0.017 3.133 1.00 0.00 N ATOM 796 CA PHE A 54 6.148 -1.390 3.481 1.00 0.00 C ATOM 797 C PHE A 54 5.023 -1.576 4.495 1.00 0.00 C ATOM 798 O PHE A 54 4.336 -0.622 4.858 1.00 0.00 O ATOM 799 CB PHE A 54 7.456 -1.949 4.045 1.00 0.00 C ATOM 800 CG PHE A 54 8.380 -2.492 2.992 1.00 0.00 C ATOM 801 CD1 PHE A 54 8.046 -3.633 2.281 1.00 0.00 C ATOM 802 CD2 PHE A 54 9.582 -1.861 2.714 1.00 0.00 C ATOM 803 CE1 PHE A 54 8.893 -4.135 1.311 1.00 0.00 C ATOM 804 CE2 PHE A 54 10.433 -2.358 1.745 1.00 0.00 C ATOM 805 CZ PHE A 54 10.089 -3.497 1.044 1.00 0.00 C ATOM 0 H PHE A 54 6.077 0.666 3.885 1.00 0.00 H new ATOM 0 HA PHE A 54 5.889 -1.936 2.574 1.00 0.00 H new ATOM 0 HB2 PHE A 54 7.970 -1.162 4.597 1.00 0.00 H new ATOM 0 HB3 PHE A 54 7.226 -2.741 4.758 1.00 0.00 H new ATOM 0 HD1 PHE A 54 7.113 -4.136 2.487 1.00 0.00 H new ATOM 0 HD2 PHE A 54 9.857 -0.971 3.261 1.00 0.00 H new ATOM 0 HE1 PHE A 54 8.620 -5.025 0.763 1.00 0.00 H new ATOM 0 HE2 PHE A 54 11.366 -1.856 1.536 1.00 0.00 H new ATOM 0 HZ PHE A 54 10.754 -3.888 0.288 1.00 0.00 H new ATOM 815 N SER A 55 4.842 -2.813 4.948 1.00 0.00 N ATOM 816 CA SER A 55 3.798 -3.126 5.917 1.00 0.00 C ATOM 817 C SER A 55 4.382 -3.259 7.321 1.00 0.00 C ATOM 818 O SER A 55 5.583 -3.086 7.525 1.00 0.00 O ATOM 819 CB SER A 55 3.081 -4.420 5.526 1.00 0.00 C ATOM 820 OG SER A 55 2.978 -4.539 4.118 1.00 0.00 O ATOM 0 H SER A 55 5.404 -3.614 4.660 1.00 0.00 H new ATOM 0 HA SER A 55 3.079 -2.307 5.917 1.00 0.00 H new ATOM 0 HB2 SER A 55 3.623 -5.276 5.928 1.00 0.00 H new ATOM 0 HB3 SER A 55 2.085 -4.436 5.970 1.00 0.00 H new ATOM 0 HG SER A 55 2.518 -5.374 3.893 1.00 0.00 H new ATOM 826 N GLY A 56 3.521 -3.568 8.286 1.00 0.00 N ATOM 827 CA GLY A 56 3.969 -3.720 9.658 1.00 0.00 C ATOM 828 C GLY A 56 4.885 -4.914 9.841 1.00 0.00 C ATOM 829 O GLY A 56 6.106 -4.785 9.758 1.00 0.00 O ATOM 0 H GLY A 56 2.522 -3.716 8.142 1.00 0.00 H new ATOM 0 HA2 GLY A 56 4.491 -2.815 9.969 1.00 0.00 H new ATOM 0 HA3 GLY A 56 3.102 -3.828 10.310 1.00 0.00 H new ATOM 833 N GLU A 57 4.294 -6.078 10.092 1.00 0.00 N ATOM 834 CA GLU A 57 5.067 -7.299 10.289 1.00 0.00 C ATOM 835 C GLU A 57 6.181 -7.411 9.253 1.00 0.00 C ATOM 836 O GLU A 57 7.195 -8.068 9.486 1.00 0.00 O ATOM 837 CB GLU A 57 4.154 -8.524 10.208 1.00 0.00 C ATOM 838 CG GLU A 57 4.906 -9.845 10.219 1.00 0.00 C ATOM 839 CD GLU A 57 4.041 -11.006 10.669 1.00 0.00 C ATOM 840 OE1 GLU A 57 2.826 -10.796 10.869 1.00 0.00 O ATOM 841 OE2 GLU A 57 4.578 -12.122 10.822 1.00 0.00 O ATOM 0 H GLU A 57 3.284 -6.201 10.164 1.00 0.00 H new ATOM 0 HA GLU A 57 5.520 -7.257 11.280 1.00 0.00 H new ATOM 0 HB2 GLU A 57 3.458 -8.504 11.047 1.00 0.00 H new ATOM 0 HB3 GLU A 57 3.557 -8.463 9.298 1.00 0.00 H new ATOM 0 HG2 GLU A 57 5.289 -10.049 9.219 1.00 0.00 H new ATOM 0 HG3 GLU A 57 5.769 -9.762 10.880 1.00 0.00 H new ATOM 848 N ALA A 58 5.984 -6.766 8.108 1.00 0.00 N ATOM 849 CA ALA A 58 6.971 -6.791 7.037 1.00 0.00 C ATOM 850 C ALA A 58 8.145 -5.870 7.350 1.00 0.00 C ATOM 851 O ALA A 58 9.297 -6.303 7.375 1.00 0.00 O ATOM 852 CB ALA A 58 6.327 -6.398 5.715 1.00 0.00 C ATOM 0 H ALA A 58 5.149 -6.219 7.899 1.00 0.00 H new ATOM 0 HA ALA A 58 7.353 -7.808 6.954 1.00 0.00 H new ATOM 0 HB1 ALA A 58 7.077 -6.421 4.924 1.00 0.00 H new ATOM 0 HB2 ALA A 58 5.527 -7.099 5.477 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.916 -5.392 5.796 1.00 0.00 H new ATOM 858 N TYR A 59 7.846 -4.598 7.587 1.00 0.00 N ATOM 859 CA TYR A 59 8.877 -3.614 7.895 1.00 0.00 C ATOM 860 C TYR A 59 9.815 -4.131 8.982 1.00 0.00 C ATOM 861 O TYR A 59 10.948 -3.668 9.110 1.00 0.00 O ATOM 862 CB TYR A 59 8.239 -2.297 8.340 1.00 0.00 C ATOM 863 CG TYR A 59 9.241 -1.268 8.813 1.00 0.00 C ATOM 864 CD1 TYR A 59 10.500 -1.179 8.233 1.00 0.00 C ATOM 865 CD2 TYR A 59 8.927 -0.384 9.838 1.00 0.00 C ATOM 866 CE1 TYR A 59 11.419 -0.240 8.662 1.00 0.00 C ATOM 867 CE2 TYR A 59 9.839 0.559 10.272 1.00 0.00 C ATOM 868 CZ TYR A 59 11.083 0.626 9.682 1.00 0.00 C ATOM 869 OH TYR A 59 11.995 1.563 10.111 1.00 0.00 O ATOM 0 H TYR A 59 6.897 -4.224 7.572 1.00 0.00 H new ATOM 0 HA TYR A 59 9.459 -3.440 6.990 1.00 0.00 H new ATOM 0 HB2 TYR A 59 7.668 -1.881 7.510 1.00 0.00 H new ATOM 0 HB3 TYR A 59 7.531 -2.499 9.144 1.00 0.00 H new ATOM 0 HD1 TYR A 59 10.765 -1.855 7.433 1.00 0.00 H new ATOM 0 HD2 TYR A 59 7.954 -0.435 10.303 1.00 0.00 H new ATOM 0 HE1 TYR A 59 12.394 -0.185 8.201 1.00 0.00 H new ATOM 0 HE2 TYR A 59 9.579 1.240 11.069 1.00 0.00 H new ATOM 0 HH TYR A 59 11.739 2.447 9.773 1.00 0.00 H new ATOM 879 N GLU A 60 9.333 -5.094 9.762 1.00 0.00 N ATOM 880 CA GLU A 60 10.127 -5.673 10.839 1.00 0.00 C ATOM 881 C GLU A 60 11.033 -6.782 10.310 1.00 0.00 C ATOM 882 O GLU A 60 12.252 -6.736 10.480 1.00 0.00 O ATOM 883 CB GLU A 60 9.215 -6.226 11.936 1.00 0.00 C ATOM 884 CG GLU A 60 8.631 -5.153 12.839 1.00 0.00 C ATOM 885 CD GLU A 60 7.480 -4.408 12.193 1.00 0.00 C ATOM 886 OE1 GLU A 60 7.726 -3.672 11.213 1.00 0.00 O ATOM 887 OE2 GLU A 60 6.334 -4.559 12.665 1.00 0.00 O ATOM 0 H GLU A 60 8.397 -5.489 9.668 1.00 0.00 H new ATOM 0 HA GLU A 60 10.752 -4.885 11.259 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.400 -6.783 11.473 1.00 0.00 H new ATOM 0 HB3 GLU A 60 9.779 -6.933 12.544 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.287 -5.612 13.766 1.00 0.00 H new ATOM 0 HG3 GLU A 60 9.414 -4.443 13.106 1.00 0.00 H new ATOM 894 N SER A 61 10.429 -7.776 9.667 1.00 0.00 N ATOM 895 CA SER A 61 11.180 -8.899 9.117 1.00 0.00 C ATOM 896 C SER A 61 11.897 -8.495 7.832 1.00 0.00 C ATOM 897 O SER A 61 12.683 -9.264 7.279 1.00 0.00 O ATOM 898 CB SER A 61 10.246 -10.079 8.844 1.00 0.00 C ATOM 899 OG SER A 61 9.366 -10.296 9.934 1.00 0.00 O ATOM 0 H SER A 61 9.422 -7.827 9.514 1.00 0.00 H new ATOM 0 HA SER A 61 11.928 -9.199 9.851 1.00 0.00 H new ATOM 0 HB2 SER A 61 9.669 -9.888 7.939 1.00 0.00 H new ATOM 0 HB3 SER A 61 10.835 -10.978 8.663 1.00 0.00 H new ATOM 0 HG SER A 61 8.635 -9.645 9.899 1.00 0.00 H new ATOM 905 N HIS A 62 11.619 -7.283 7.363 1.00 0.00 N ATOM 906 CA HIS A 62 12.238 -6.775 6.144 1.00 0.00 C ATOM 907 C HIS A 62 13.512 -5.999 6.463 1.00 0.00 C ATOM 908 O HIS A 62 14.326 -5.735 5.579 1.00 0.00 O ATOM 909 CB HIS A 62 11.258 -5.879 5.385 1.00 0.00 C ATOM 910 CG HIS A 62 11.902 -5.073 4.299 1.00 0.00 C ATOM 911 ND1 HIS A 62 11.801 -5.394 2.962 1.00 0.00 N ATOM 912 CD2 HIS A 62 12.657 -3.951 4.359 1.00 0.00 C ATOM 913 CE1 HIS A 62 12.468 -4.506 2.246 1.00 0.00 C ATOM 914 NE2 HIS A 62 12.996 -3.619 3.070 1.00 0.00 N ATOM 0 H HIS A 62 10.970 -6.635 7.808 1.00 0.00 H new ATOM 0 HA HIS A 62 12.501 -7.627 5.517 1.00 0.00 H new ATOM 0 HB2 HIS A 62 10.474 -6.499 4.950 1.00 0.00 H new ATOM 0 HB3 HIS A 62 10.775 -5.203 6.091 1.00 0.00 H new ATOM 0 HD2 HIS A 62 12.940 -3.416 5.254 1.00 0.00 H new ATOM 0 HE1 HIS A 62 12.565 -4.506 1.170 1.00 0.00 H new ATOM 0 HE2 HIS A 62 13.563 -2.818 2.794 1.00 0.00 H new ATOM 922 N GLU A 63 13.677 -5.637 7.731 1.00 0.00 N ATOM 923 CA GLU A 63 14.851 -4.890 8.166 1.00 0.00 C ATOM 924 C GLU A 63 16.106 -5.755 8.087 1.00 0.00 C ATOM 925 O GLU A 63 17.222 -5.244 8.012 1.00 0.00 O ATOM 926 CB GLU A 63 14.659 -4.380 9.595 1.00 0.00 C ATOM 927 CG GLU A 63 13.963 -3.032 9.673 1.00 0.00 C ATOM 928 CD GLU A 63 13.519 -2.685 11.080 1.00 0.00 C ATOM 929 OE1 GLU A 63 12.398 -3.080 11.464 1.00 0.00 O ATOM 930 OE2 GLU A 63 14.293 -2.017 11.798 1.00 0.00 O ATOM 0 H GLU A 63 13.012 -5.849 8.475 1.00 0.00 H new ATOM 0 HA GLU A 63 14.975 -4.038 7.498 1.00 0.00 H new ATOM 0 HB2 GLU A 63 14.079 -5.112 10.158 1.00 0.00 H new ATOM 0 HB3 GLU A 63 15.633 -4.305 10.079 1.00 0.00 H new ATOM 0 HG2 GLU A 63 14.637 -2.258 9.308 1.00 0.00 H new ATOM 0 HG3 GLU A 63 13.095 -3.037 9.013 1.00 0.00 H new ATOM 937 N GLY A 64 15.913 -7.071 8.105 1.00 0.00 N ATOM 938 CA GLY A 64 17.036 -7.987 8.035 1.00 0.00 C ATOM 939 C GLY A 64 17.233 -8.559 6.645 1.00 0.00 C ATOM 940 O GLY A 64 18.344 -8.937 6.274 1.00 0.00 O ATOM 0 H GLY A 64 14.999 -7.519 8.167 1.00 0.00 H new ATOM 0 HA2 GLY A 64 17.944 -7.468 8.343 1.00 0.00 H new ATOM 0 HA3 GLY A 64 16.880 -8.803 8.741 1.00 0.00 H new ATOM 944 N MET A 65 16.152 -8.624 5.876 1.00 0.00 N ATOM 945 CA MET A 65 16.211 -9.155 4.519 1.00 0.00 C ATOM 946 C MET A 65 15.933 -8.060 3.494 1.00 0.00 C ATOM 947 O MET A 65 15.381 -8.322 2.425 1.00 0.00 O ATOM 948 CB MET A 65 15.206 -10.295 4.350 1.00 0.00 C ATOM 949 CG MET A 65 15.355 -11.396 5.388 1.00 0.00 C ATOM 950 SD MET A 65 16.707 -12.527 5.011 1.00 0.00 S ATOM 951 CE MET A 65 16.321 -13.892 6.104 1.00 0.00 C ATOM 0 H MET A 65 15.225 -8.316 6.169 1.00 0.00 H new ATOM 0 HA MET A 65 17.217 -9.540 4.350 1.00 0.00 H new ATOM 0 HB2 MET A 65 14.196 -9.889 4.405 1.00 0.00 H new ATOM 0 HB3 MET A 65 15.322 -10.726 3.356 1.00 0.00 H new ATOM 0 HG2 MET A 65 15.524 -10.947 6.367 1.00 0.00 H new ATOM 0 HG3 MET A 65 14.423 -11.958 5.452 1.00 0.00 H new ATOM 0 HE1 MET A 65 17.070 -14.675 5.987 1.00 0.00 H new ATOM 0 HE2 MET A 65 16.320 -13.542 7.136 1.00 0.00 H new ATOM 0 HE3 MET A 65 15.337 -14.290 5.855 1.00 0.00 H new ATOM 961 N CYS A 66 16.319 -6.833 3.826 1.00 0.00 N ATOM 962 CA CYS A 66 16.110 -5.697 2.936 1.00 0.00 C ATOM 963 C CYS A 66 16.850 -5.899 1.616 1.00 0.00 C ATOM 964 O CYS A 66 17.995 -6.350 1.580 1.00 0.00 O ATOM 965 CB CYS A 66 16.581 -4.404 3.605 1.00 0.00 C ATOM 966 SG CYS A 66 16.545 -2.947 2.513 1.00 0.00 S ATOM 0 H CYS A 66 16.779 -6.600 4.706 1.00 0.00 H new ATOM 0 HA CYS A 66 15.043 -5.621 2.727 1.00 0.00 H new ATOM 0 HB2 CYS A 66 15.954 -4.208 4.475 1.00 0.00 H new ATOM 0 HB3 CYS A 66 17.598 -4.546 3.970 1.00 0.00 H new ATOM 0 HG CYS A 66 15.691 -2.081 2.973 1.00 0.00 H new ATOM 971 N PRO A 67 16.181 -5.556 0.505 1.00 0.00 N ATOM 972 CA PRO A 67 16.755 -5.689 -0.837 1.00 0.00 C ATOM 973 C PRO A 67 17.879 -4.690 -1.089 1.00 0.00 C ATOM 974 O PRO A 67 18.864 -5.006 -1.756 1.00 0.00 O ATOM 975 CB PRO A 67 15.568 -5.401 -1.760 1.00 0.00 C ATOM 976 CG PRO A 67 14.654 -4.550 -0.949 1.00 0.00 C ATOM 977 CD PRO A 67 14.813 -5.012 0.474 1.00 0.00 C ATOM 0 HA PRO A 67 17.206 -6.669 -0.992 1.00 0.00 H new ATOM 0 HB2 PRO A 67 15.887 -4.887 -2.666 1.00 0.00 H new ATOM 0 HB3 PRO A 67 15.077 -6.323 -2.073 1.00 0.00 H new ATOM 0 HG2 PRO A 67 14.912 -3.496 -1.048 1.00 0.00 H new ATOM 0 HG3 PRO A 67 13.622 -4.659 -1.282 1.00 0.00 H new ATOM 0 HD2 PRO A 67 14.691 -4.190 1.179 1.00 0.00 H new ATOM 0 HD3 PRO A 67 14.074 -5.769 0.736 1.00 0.00 H new ATOM 985 N GLN A 68 17.726 -3.485 -0.549 1.00 0.00 N ATOM 986 CA GLN A 68 18.729 -2.441 -0.716 1.00 0.00 C ATOM 987 C GLN A 68 19.242 -1.957 0.637 1.00 0.00 C ATOM 988 O GLN A 68 18.787 -0.938 1.155 1.00 0.00 O ATOM 989 CB GLN A 68 18.147 -1.266 -1.504 1.00 0.00 C ATOM 990 CG GLN A 68 18.333 -1.389 -3.007 1.00 0.00 C ATOM 991 CD GLN A 68 19.787 -1.293 -3.425 1.00 0.00 C ATOM 992 OE1 GLN A 68 20.473 -0.321 -3.107 1.00 0.00 O ATOM 993 NE2 GLN A 68 20.266 -2.303 -4.142 1.00 0.00 N ATOM 0 H GLN A 68 16.917 -3.208 0.008 1.00 0.00 H new ATOM 0 HA GLN A 68 19.566 -2.863 -1.272 1.00 0.00 H new ATOM 0 HB2 GLN A 68 17.083 -1.183 -1.284 1.00 0.00 H new ATOM 0 HB3 GLN A 68 18.616 -0.343 -1.163 1.00 0.00 H new ATOM 0 HG2 GLN A 68 17.925 -2.342 -3.343 1.00 0.00 H new ATOM 0 HG3 GLN A 68 17.763 -0.605 -3.505 1.00 0.00 H new ATOM 0 HE21 GLN A 68 19.662 -3.089 -4.383 1.00 0.00 H new ATOM 0 HE22 GLN A 68 21.238 -2.293 -4.452 1.00 0.00 H new ATOM 1002 N GLU A 69 20.191 -2.696 1.203 1.00 0.00 N ATOM 1003 CA GLU A 69 20.764 -2.342 2.496 1.00 0.00 C ATOM 1004 C GLU A 69 21.936 -1.379 2.327 1.00 0.00 C ATOM 1005 O GLU A 69 23.091 -1.747 2.535 1.00 0.00 O ATOM 1006 CB GLU A 69 21.226 -3.600 3.235 1.00 0.00 C ATOM 1007 CG GLU A 69 21.249 -3.444 4.746 1.00 0.00 C ATOM 1008 CD GLU A 69 21.777 -4.677 5.453 1.00 0.00 C ATOM 1009 OE1 GLU A 69 21.889 -5.734 4.798 1.00 0.00 O ATOM 1010 OE2 GLU A 69 22.080 -4.584 6.661 1.00 0.00 O ATOM 0 H GLU A 69 20.579 -3.543 0.787 1.00 0.00 H new ATOM 0 HA GLU A 69 19.991 -1.847 3.084 1.00 0.00 H new ATOM 0 HB2 GLU A 69 20.567 -4.428 2.974 1.00 0.00 H new ATOM 0 HB3 GLU A 69 22.225 -3.867 2.890 1.00 0.00 H new ATOM 0 HG2 GLU A 69 21.868 -2.586 5.009 1.00 0.00 H new ATOM 0 HG3 GLU A 69 20.241 -3.231 5.101 1.00 0.00 H new