USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 461 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 54 CYS SG : rot 159:sc= 0.55 USER MOD Set 1.2: A 57 CYS SG : rot -38:sc= -0.721 USER MOD Set 1.3: A 65 HIS : +bothHN:sc= -7.49! C(o=-9.6!,f=-11!) USER MOD Set 1.4: A 70 CYS SG : rot -71:sc= -1.92 USER MOD Set 2.1: A 45 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 52 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 28 CYS SG : rot 160:sc= 1.47 USER MOD Set 3.2: A 31 CYS SG : rot -50:sc= 1.03 USER MOD Set 3.3: A 46 CYS SG : rot 141:sc= -0.988 USER MOD Set 3.4: A 48 GLN : amide:sc= -4.34! C(o=-6.5!,f=-10!) USER MOD Set 3.5: A 49 CYS SG : rot -79:sc= -3.7! USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -0.294 K(o=-0.29,f=-3.2!) USER MOD Single : A 32 SER OG : rot 57:sc= 0.871 USER MOD Single : A 37 TYR OH : rot 137:sc= 0.0294 USER MOD Single : A 41 GLN : amide:sc= -2.05! C(o=-2.1!,f=-2.9!) USER MOD Single : A 50 HIS : no HD1:sc= -0.147 X(o=-0.15,f=0.025) USER MOD Single : A 51 GLN : amide:sc= -2.13 K(o=-2.1,f=-4.8!) USER MOD Single : A 58 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0275) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=-0.034) USER MOD Single : A 64 GLN : amide:sc=-0.00455 X(o=-0.0045,f=-0.093) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 74 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 ASN : amide:sc= 0.538 K(o=0.54,f=-0.31) USER MOD Single : A 77 LYS NZ :NH3+ -169:sc= 0.185 (180deg=0.139) USER MOD Single : A 79 MET CE :methyl -176:sc= -0.948 (180deg=-0.979) USER MOD Single : A 80 ASN : amide:sc= -5.78! C(o=-5.8!,f=-6!) USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 319 N PRO A 23 -12.161 1.943 -0.393 1.00 0.00 N ATOM 320 CA PRO A 23 -11.054 1.470 -1.229 1.00 0.00 C ATOM 321 C PRO A 23 -9.693 1.865 -0.667 1.00 0.00 C ATOM 322 O PRO A 23 -9.104 1.136 0.131 1.00 0.00 O ATOM 323 CB PRO A 23 -11.301 2.165 -2.571 1.00 0.00 C ATOM 324 CG PRO A 23 -12.079 3.388 -2.227 1.00 0.00 C ATOM 325 CD PRO A 23 -12.930 3.017 -1.043 1.00 0.00 C ATOM 0 HA PRO A 23 -11.029 0.382 -1.295 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -10.363 2.419 -3.064 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -11.856 1.522 -3.254 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -11.415 4.218 -1.986 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -12.696 3.707 -3.067 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -13.080 3.865 -0.375 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -13.918 2.674 -1.350 1.00 0.00 H new ATOM 333 N LYS A 24 -9.198 3.024 -1.088 1.00 0.00 N ATOM 334 CA LYS A 24 -7.906 3.518 -0.626 1.00 0.00 C ATOM 335 C LYS A 24 -7.923 5.037 -0.488 1.00 0.00 C ATOM 336 O LYS A 24 -8.053 5.759 -1.477 1.00 0.00 O ATOM 337 CB LYS A 24 -6.799 3.095 -1.593 1.00 0.00 C ATOM 338 CG LYS A 24 -6.085 1.820 -1.180 1.00 0.00 C ATOM 339 CD LYS A 24 -4.922 2.110 -0.245 1.00 0.00 C ATOM 340 CE LYS A 24 -3.831 2.907 -0.943 1.00 0.00 C ATOM 341 NZ LYS A 24 -2.564 2.915 -0.161 1.00 0.00 N ATOM 0 H LYS A 24 -9.672 3.639 -1.749 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.708 3.084 0.354 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.228 2.956 -2.585 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.069 3.901 -1.672 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.790 1.150 -0.688 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.720 1.303 -2.067 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.281 2.664 0.622 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.509 1.172 0.125 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.646 2.483 -1.930 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.170 3.932 -1.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.845 3.468 -0.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.734 3.343 0.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.226 1.939 -0.037 1.00 0.00 H new ATOM 355 N PHE A 25 -7.788 5.517 0.744 1.00 0.00 N ATOM 356 CA PHE A 25 -7.787 6.950 1.010 1.00 0.00 C ATOM 357 C PHE A 25 -6.409 7.551 0.747 1.00 0.00 C ATOM 358 O PHE A 25 -5.497 7.423 1.565 1.00 0.00 O ATOM 359 CB PHE A 25 -8.207 7.223 2.456 1.00 0.00 C ATOM 360 CG PHE A 25 -8.610 8.648 2.705 1.00 0.00 C ATOM 361 CD1 PHE A 25 -9.759 9.167 2.132 1.00 0.00 C ATOM 362 CD2 PHE A 25 -7.838 9.469 3.512 1.00 0.00 C ATOM 363 CE1 PHE A 25 -10.133 10.478 2.360 1.00 0.00 C ATOM 364 CE2 PHE A 25 -8.207 10.780 3.743 1.00 0.00 C ATOM 365 CZ PHE A 25 -9.355 11.286 3.166 1.00 0.00 C ATOM 0 H PHE A 25 -7.678 4.934 1.574 1.00 0.00 H new ATOM 0 HA PHE A 25 -8.504 7.419 0.336 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -9.039 6.568 2.714 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.382 6.966 3.120 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -10.370 8.540 1.500 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -6.938 9.080 3.965 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.032 10.870 1.909 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -7.598 11.409 4.375 1.00 0.00 H new ATOM 0 HZ PHE A 25 -9.644 12.311 3.345 1.00 0.00 H new ATOM 375 N LEU A 26 -6.265 8.206 -0.399 1.00 0.00 N ATOM 376 CA LEU A 26 -4.998 8.827 -0.772 1.00 0.00 C ATOM 377 C LEU A 26 -5.147 10.341 -0.888 1.00 0.00 C ATOM 378 O LEU A 26 -5.987 10.836 -1.639 1.00 0.00 O ATOM 379 CB LEU A 26 -4.494 8.250 -2.095 1.00 0.00 C ATOM 380 CG LEU A 26 -3.214 8.871 -2.655 1.00 0.00 C ATOM 381 CD1 LEU A 26 -3.539 10.084 -3.512 1.00 0.00 C ATOM 382 CD2 LEU A 26 -2.269 9.253 -1.525 1.00 0.00 C ATOM 0 H LEU A 26 -7.010 8.321 -1.087 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.272 8.611 0.011 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.327 7.181 -1.962 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.283 8.359 -2.840 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.719 8.131 -3.283 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.615 10.512 -3.902 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.178 9.782 -4.342 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.057 10.828 -2.907 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.363 9.693 -1.941 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.757 9.976 -0.872 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.009 8.363 -0.951 1.00 0.00 H new ATOM 394 N TRP A 27 -4.326 11.070 -0.141 1.00 0.00 N ATOM 395 CA TRP A 27 -4.365 12.528 -0.163 1.00 0.00 C ATOM 396 C TRP A 27 -2.967 13.112 0.006 1.00 0.00 C ATOM 397 O TRP A 27 -2.026 12.404 0.366 1.00 0.00 O ATOM 398 CB TRP A 27 -5.286 13.050 0.941 1.00 0.00 C ATOM 399 CG TRP A 27 -4.826 12.686 2.320 1.00 0.00 C ATOM 400 CD1 TRP A 27 -3.730 11.940 2.649 1.00 0.00 C ATOM 401 CD2 TRP A 27 -5.451 13.049 3.556 1.00 0.00 C ATOM 402 NE1 TRP A 27 -3.636 11.818 4.014 1.00 0.00 N ATOM 403 CE2 TRP A 27 -4.679 12.491 4.594 1.00 0.00 C ATOM 404 CE3 TRP A 27 -6.586 13.794 3.887 1.00 0.00 C ATOM 405 CZ2 TRP A 27 -5.009 12.654 5.937 1.00 0.00 C ATOM 406 CZ3 TRP A 27 -6.912 13.955 5.221 1.00 0.00 C ATOM 407 CH2 TRP A 27 -6.125 13.388 6.232 1.00 0.00 C ATOM 0 H TRP A 27 -3.626 10.676 0.487 1.00 0.00 H new ATOM 0 HA TRP A 27 -4.755 12.842 -1.131 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -5.355 14.135 0.864 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -6.290 12.654 0.784 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -3.039 11.509 1.940 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -2.908 11.309 4.515 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -7.198 14.236 3.115 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -4.405 12.216 6.718 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -7.788 14.527 5.488 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -6.405 13.533 7.265 1.00 0.00 H new ATOM 418 N CYS A 28 -2.837 14.409 -0.255 1.00 0.00 N ATOM 419 CA CYS A 28 -1.553 15.089 -0.132 1.00 0.00 C ATOM 420 C CYS A 28 -1.241 15.403 1.328 1.00 0.00 C ATOM 421 O CYS A 28 -2.109 15.852 2.076 1.00 0.00 O ATOM 422 CB CYS A 28 -1.556 16.380 -0.953 1.00 0.00 C ATOM 423 SG CYS A 28 -2.688 17.660 -0.322 1.00 0.00 S ATOM 0 H CYS A 28 -3.605 15.010 -0.553 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.779 14.424 -0.515 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.544 16.785 -0.977 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.829 16.143 -1.981 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.332 18.821 -0.786 1.00 0.00 H new ATOM 428 N ALA A 29 0.004 15.162 1.727 1.00 0.00 N ATOM 429 CA ALA A 29 0.431 15.420 3.096 1.00 0.00 C ATOM 430 C ALA A 29 0.758 16.896 3.300 1.00 0.00 C ATOM 431 O ALA A 29 1.649 17.241 4.075 1.00 0.00 O ATOM 432 CB ALA A 29 1.635 14.558 3.445 1.00 0.00 C ATOM 0 H ALA A 29 0.734 14.788 1.121 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.392 15.161 3.762 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.943 14.761 4.471 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.369 13.505 3.348 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.457 14.789 2.767 1.00 0.00 H new ATOM 438 N GLN A 30 0.032 17.760 2.598 1.00 0.00 N ATOM 439 CA GLN A 30 0.248 19.199 2.702 1.00 0.00 C ATOM 440 C GLN A 30 -1.062 19.926 2.989 1.00 0.00 C ATOM 441 O GLN A 30 -1.232 20.523 4.052 1.00 0.00 O ATOM 442 CB GLN A 30 0.872 19.737 1.413 1.00 0.00 C ATOM 443 CG GLN A 30 2.287 19.237 1.168 1.00 0.00 C ATOM 444 CD GLN A 30 3.319 19.980 1.992 1.00 0.00 C ATOM 445 OE1 GLN A 30 3.192 20.093 3.212 1.00 0.00 O ATOM 446 NE2 GLN A 30 4.351 20.490 1.330 1.00 0.00 N ATOM 0 H GLN A 30 -0.710 17.490 1.952 1.00 0.00 H new ATOM 0 HA GLN A 30 0.932 19.380 3.531 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.244 19.453 0.569 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.882 20.826 1.451 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.338 18.174 1.402 1.00 0.00 H new ATOM 0 HG3 GLN A 30 2.528 19.343 0.110 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.417 20.373 0.319 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.078 20.999 1.833 1.00 0.00 H new ATOM 455 N CYS A 31 -1.984 19.872 2.034 1.00 0.00 N ATOM 456 CA CYS A 31 -3.278 20.526 2.182 1.00 0.00 C ATOM 457 C CYS A 31 -4.349 19.524 2.603 1.00 0.00 C ATOM 458 O CYS A 31 -5.523 19.872 2.734 1.00 0.00 O ATOM 459 CB CYS A 31 -3.685 21.204 0.872 1.00 0.00 C ATOM 460 SG CYS A 31 -4.675 20.149 -0.234 1.00 0.00 S ATOM 0 H CYS A 31 -1.859 19.381 1.149 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.187 21.283 2.961 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.254 22.105 1.103 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.785 21.522 0.345 1.00 0.00 H new ATOM 0 HG CYS A 31 -4.083 19.002 -0.384 1.00 0.00 H new ATOM 465 N SER A 32 -3.936 18.278 2.812 1.00 0.00 N ATOM 466 CA SER A 32 -4.860 17.224 3.214 1.00 0.00 C ATOM 467 C SER A 32 -6.141 17.279 2.388 1.00 0.00 C ATOM 468 O SER A 32 -7.242 17.357 2.933 1.00 0.00 O ATOM 469 CB SER A 32 -5.193 17.349 4.702 1.00 0.00 C ATOM 470 OG SER A 32 -6.075 18.433 4.938 1.00 0.00 O ATOM 0 H SER A 32 -2.968 17.974 2.710 1.00 0.00 H new ATOM 0 HA SER A 32 -4.376 16.264 3.037 1.00 0.00 H new ATOM 0 HB2 SER A 32 -5.647 16.423 5.055 1.00 0.00 H new ATOM 0 HB3 SER A 32 -4.275 17.492 5.272 1.00 0.00 H new ATOM 0 HG SER A 32 -6.889 18.314 4.405 1.00 0.00 H new ATOM 476 N PHE A 33 -5.988 17.239 1.068 1.00 0.00 N ATOM 477 CA PHE A 33 -7.132 17.286 0.165 1.00 0.00 C ATOM 478 C PHE A 33 -8.217 16.310 0.609 1.00 0.00 C ATOM 479 O PHE A 33 -9.321 16.714 0.973 1.00 0.00 O ATOM 480 CB PHE A 33 -6.693 16.962 -1.265 1.00 0.00 C ATOM 481 CG PHE A 33 -7.805 17.061 -2.270 1.00 0.00 C ATOM 482 CD1 PHE A 33 -8.882 16.190 -2.219 1.00 0.00 C ATOM 483 CD2 PHE A 33 -7.773 18.024 -3.266 1.00 0.00 C ATOM 484 CE1 PHE A 33 -9.907 16.278 -3.143 1.00 0.00 C ATOM 485 CE2 PHE A 33 -8.796 18.117 -4.191 1.00 0.00 C ATOM 486 CZ PHE A 33 -9.863 17.242 -4.131 1.00 0.00 C ATOM 0 H PHE A 33 -5.084 17.174 0.601 1.00 0.00 H new ATOM 0 HA PHE A 33 -7.543 18.295 0.192 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -5.892 17.642 -1.554 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -6.280 15.954 -1.290 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -8.921 15.434 -1.449 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -6.940 18.709 -3.320 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -10.741 15.594 -3.092 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -8.761 18.874 -4.961 1.00 0.00 H new ATOM 0 HZ PHE A 33 -10.661 17.312 -4.855 1.00 0.00 H new ATOM 496 N GLY A 34 -7.894 15.020 0.576 1.00 0.00 N ATOM 497 CA GLY A 34 -8.851 14.006 0.977 1.00 0.00 C ATOM 498 C GLY A 34 -9.658 13.476 -0.191 1.00 0.00 C ATOM 499 O GLY A 34 -10.724 14.003 -0.509 1.00 0.00 O ATOM 0 H GLY A 34 -6.987 14.660 0.279 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -8.323 13.180 1.454 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -9.528 14.424 1.722 1.00 0.00 H new ATOM 503 N PHE A 35 -9.148 12.430 -0.834 1.00 0.00 N ATOM 504 CA PHE A 35 -9.828 11.830 -1.977 1.00 0.00 C ATOM 505 C PHE A 35 -9.343 10.402 -2.209 1.00 0.00 C ATOM 506 O PHE A 35 -8.495 9.896 -1.474 1.00 0.00 O ATOM 507 CB PHE A 35 -9.596 12.671 -3.234 1.00 0.00 C ATOM 508 CG PHE A 35 -8.192 12.585 -3.762 1.00 0.00 C ATOM 509 CD1 PHE A 35 -7.835 11.592 -4.659 1.00 0.00 C ATOM 510 CD2 PHE A 35 -7.231 13.499 -3.361 1.00 0.00 C ATOM 511 CE1 PHE A 35 -6.543 11.511 -5.145 1.00 0.00 C ATOM 512 CE2 PHE A 35 -5.938 13.423 -3.844 1.00 0.00 C ATOM 513 CZ PHE A 35 -5.594 12.428 -4.739 1.00 0.00 C ATOM 0 H PHE A 35 -8.267 11.981 -0.583 1.00 0.00 H new ATOM 0 HA PHE A 35 -10.896 11.801 -1.760 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -10.288 12.347 -4.011 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -9.829 13.713 -3.013 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -8.574 10.873 -4.982 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.495 14.280 -2.663 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -6.276 10.730 -5.842 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.198 14.140 -3.522 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.585 12.368 -5.120 1.00 0.00 H new ATOM 523 N ILE A 36 -9.888 9.759 -3.236 1.00 0.00 N ATOM 524 CA ILE A 36 -9.511 8.390 -3.566 1.00 0.00 C ATOM 525 C ILE A 36 -8.836 8.320 -4.932 1.00 0.00 C ATOM 526 O ILE A 36 -9.320 8.897 -5.905 1.00 0.00 O ATOM 527 CB ILE A 36 -10.733 7.453 -3.561 1.00 0.00 C ATOM 528 CG1 ILE A 36 -11.519 7.611 -2.258 1.00 0.00 C ATOM 529 CG2 ILE A 36 -10.293 6.008 -3.748 1.00 0.00 C ATOM 530 CD1 ILE A 36 -10.783 7.094 -1.041 1.00 0.00 C ATOM 0 H ILE A 36 -10.592 10.164 -3.854 1.00 0.00 H new ATOM 0 HA ILE A 36 -8.809 8.062 -2.799 1.00 0.00 H new ATOM 0 HB ILE A 36 -11.384 7.725 -4.392 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -11.753 8.665 -2.110 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -12.468 7.083 -2.350 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -11.168 5.358 -3.742 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -9.772 5.907 -4.700 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -9.624 5.723 -2.936 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -11.400 7.239 -0.154 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -10.572 6.032 -1.167 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -9.846 7.638 -0.924 1.00 0.00 H new ATOM 542 N TYR A 37 -7.717 7.607 -4.996 1.00 0.00 N ATOM 543 CA TYR A 37 -6.974 7.461 -6.243 1.00 0.00 C ATOM 544 C TYR A 37 -7.126 6.051 -6.805 1.00 0.00 C ATOM 545 O TYR A 37 -7.165 5.857 -8.019 1.00 0.00 O ATOM 546 CB TYR A 37 -5.495 7.776 -6.019 1.00 0.00 C ATOM 547 CG TYR A 37 -4.684 6.585 -5.561 1.00 0.00 C ATOM 548 CD1 TYR A 37 -4.961 5.954 -4.355 1.00 0.00 C ATOM 549 CD2 TYR A 37 -3.640 6.092 -6.334 1.00 0.00 C ATOM 550 CE1 TYR A 37 -4.223 4.866 -3.932 1.00 0.00 C ATOM 551 CE2 TYR A 37 -2.897 5.003 -5.919 1.00 0.00 C ATOM 552 CZ TYR A 37 -3.192 4.394 -4.718 1.00 0.00 C ATOM 553 OH TYR A 37 -2.454 3.310 -4.301 1.00 0.00 O ATOM 0 H TYR A 37 -7.304 7.121 -4.200 1.00 0.00 H new ATOM 0 HA TYR A 37 -7.383 8.167 -6.966 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -5.070 8.159 -6.946 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.410 8.570 -5.277 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -5.768 6.321 -3.737 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.405 6.568 -7.275 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -4.452 4.387 -2.991 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -2.090 4.631 -6.532 1.00 0.00 H new ATOM 0 HH TYR A 37 -2.311 2.702 -5.056 1.00 0.00 H new ATOM 563 N GLU A 38 -7.211 5.070 -5.911 1.00 0.00 N ATOM 564 CA GLU A 38 -7.358 3.678 -6.318 1.00 0.00 C ATOM 565 C GLU A 38 -6.570 3.397 -7.594 1.00 0.00 C ATOM 566 O GLU A 38 -7.064 2.740 -8.510 1.00 0.00 O ATOM 567 CB GLU A 38 -8.835 3.339 -6.533 1.00 0.00 C ATOM 568 CG GLU A 38 -9.556 2.924 -5.261 1.00 0.00 C ATOM 569 CD GLU A 38 -10.987 2.492 -5.517 1.00 0.00 C ATOM 570 OE1 GLU A 38 -11.877 3.368 -5.531 1.00 0.00 O ATOM 571 OE2 GLU A 38 -11.217 1.279 -5.701 1.00 0.00 O ATOM 0 H GLU A 38 -7.181 5.214 -4.902 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.961 3.050 -5.521 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -9.339 4.206 -6.960 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.912 2.533 -7.263 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -9.012 2.105 -4.790 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -9.552 3.756 -4.557 1.00 0.00 H new ATOM 578 N ARG A 39 -5.341 3.901 -7.646 1.00 0.00 N ATOM 579 CA ARG A 39 -4.484 3.706 -8.809 1.00 0.00 C ATOM 580 C ARG A 39 -3.269 2.855 -8.454 1.00 0.00 C ATOM 581 O ARG A 39 -2.922 2.711 -7.282 1.00 0.00 O ATOM 582 CB ARG A 39 -4.029 5.057 -9.365 1.00 0.00 C ATOM 583 CG ARG A 39 -3.759 5.040 -10.861 1.00 0.00 C ATOM 584 CD ARG A 39 -5.050 4.954 -11.659 1.00 0.00 C ATOM 585 NE ARG A 39 -5.532 3.580 -11.773 1.00 0.00 N ATOM 586 CZ ARG A 39 -4.881 2.624 -12.427 1.00 0.00 C ATOM 587 NH1 ARG A 39 -3.726 2.892 -13.021 1.00 0.00 N ATOM 588 NH2 ARG A 39 -5.384 1.398 -12.486 1.00 0.00 N ATOM 0 H ARG A 39 -4.917 4.447 -6.896 1.00 0.00 H new ATOM 0 HA ARG A 39 -5.062 3.182 -9.571 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.793 5.804 -9.151 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.123 5.368 -8.844 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -3.215 5.941 -11.144 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -3.121 4.191 -11.107 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -5.813 5.568 -11.181 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -4.888 5.365 -12.655 1.00 0.00 H new ATOM 0 HE ARG A 39 -6.417 3.341 -11.326 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.336 3.833 -12.976 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -3.228 2.157 -13.523 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -6.271 1.188 -12.029 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -4.883 0.665 -12.988 1.00 0.00 H new ATOM 602 N GLU A 40 -2.628 2.293 -9.473 1.00 0.00 N ATOM 603 CA GLU A 40 -1.452 1.455 -9.267 1.00 0.00 C ATOM 604 C GLU A 40 -0.177 2.206 -9.637 1.00 0.00 C ATOM 605 O GLU A 40 0.797 1.608 -10.093 1.00 0.00 O ATOM 606 CB GLU A 40 -1.561 0.173 -10.095 1.00 0.00 C ATOM 607 CG GLU A 40 -1.600 0.418 -11.594 1.00 0.00 C ATOM 608 CD GLU A 40 -1.035 -0.742 -12.390 1.00 0.00 C ATOM 609 OE1 GLU A 40 -0.084 -1.389 -11.904 1.00 0.00 O ATOM 610 OE2 GLU A 40 -1.545 -1.004 -13.500 1.00 0.00 O ATOM 0 H GLU A 40 -2.903 2.402 -10.449 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.405 1.193 -8.210 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.714 -0.473 -9.863 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -2.462 -0.365 -9.800 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -2.630 0.598 -11.902 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -1.036 1.321 -11.825 1.00 0.00 H new ATOM 617 N GLN A 41 -0.192 3.520 -9.438 1.00 0.00 N ATOM 618 CA GLN A 41 0.963 4.353 -9.752 1.00 0.00 C ATOM 619 C GLN A 41 1.607 4.894 -8.480 1.00 0.00 C ATOM 620 O GLN A 41 1.135 4.630 -7.373 1.00 0.00 O ATOM 621 CB GLN A 41 0.550 5.512 -10.661 1.00 0.00 C ATOM 622 CG GLN A 41 -0.580 6.356 -10.095 1.00 0.00 C ATOM 623 CD GLN A 41 -1.183 7.292 -11.125 1.00 0.00 C ATOM 624 OE1 GLN A 41 -1.488 6.886 -12.246 1.00 0.00 O ATOM 625 NE2 GLN A 41 -1.357 8.553 -10.748 1.00 0.00 N ATOM 0 H GLN A 41 -0.991 4.030 -9.061 1.00 0.00 H new ATOM 0 HA GLN A 41 1.694 3.734 -10.272 1.00 0.00 H new ATOM 0 HB2 GLN A 41 1.416 6.150 -10.838 1.00 0.00 H new ATOM 0 HB3 GLN A 41 0.245 5.113 -11.628 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -1.359 5.700 -9.706 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -0.206 6.940 -9.254 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -1.090 8.846 -9.808 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -1.758 9.229 -11.398 1.00 0.00 H new ATOM 634 N LEU A 42 2.686 5.651 -8.644 1.00 0.00 N ATOM 635 CA LEU A 42 3.395 6.229 -7.508 1.00 0.00 C ATOM 636 C LEU A 42 3.370 7.753 -7.569 1.00 0.00 C ATOM 637 O LEU A 42 3.695 8.427 -6.592 1.00 0.00 O ATOM 638 CB LEU A 42 4.842 5.732 -7.478 1.00 0.00 C ATOM 639 CG LEU A 42 5.102 4.474 -6.648 1.00 0.00 C ATOM 640 CD1 LEU A 42 6.426 3.838 -7.044 1.00 0.00 C ATOM 641 CD2 LEU A 42 5.091 4.804 -5.163 1.00 0.00 C ATOM 0 H LEU A 42 3.089 5.879 -9.553 1.00 0.00 H new ATOM 0 HA LEU A 42 2.889 5.912 -6.596 1.00 0.00 H new ATOM 0 HB2 LEU A 42 5.160 5.539 -8.503 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.473 6.534 -7.094 1.00 0.00 H new ATOM 0 HG LEU A 42 4.304 3.759 -6.847 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.594 2.944 -6.443 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.398 3.566 -8.099 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.236 4.548 -6.874 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.278 3.897 -4.587 1.00 0.00 H new ATOM 0 HD22 LEU A 42 5.868 5.537 -4.947 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.119 5.214 -4.889 1.00 0.00 H new ATOM 653 N GLU A 43 2.981 8.288 -8.721 1.00 0.00 N ATOM 654 CA GLU A 43 2.912 9.732 -8.908 1.00 0.00 C ATOM 655 C GLU A 43 1.486 10.239 -8.712 1.00 0.00 C ATOM 656 O GLU A 43 0.613 10.003 -9.546 1.00 0.00 O ATOM 657 CB GLU A 43 3.414 10.113 -10.302 1.00 0.00 C ATOM 658 CG GLU A 43 3.692 11.598 -10.464 1.00 0.00 C ATOM 659 CD GLU A 43 4.380 11.923 -11.776 1.00 0.00 C ATOM 660 OE1 GLU A 43 3.851 11.532 -12.837 1.00 0.00 O ATOM 661 OE2 GLU A 43 5.448 12.570 -11.741 1.00 0.00 O ATOM 0 H GLU A 43 2.709 7.743 -9.539 1.00 0.00 H new ATOM 0 HA GLU A 43 3.551 10.200 -8.159 1.00 0.00 H new ATOM 0 HB2 GLU A 43 4.326 9.556 -10.515 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.674 9.808 -11.042 1.00 0.00 H new ATOM 0 HG2 GLU A 43 2.753 12.148 -10.404 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.315 11.940 -9.637 1.00 0.00 H new ATOM 668 N ALA A 44 1.260 10.937 -7.604 1.00 0.00 N ATOM 669 CA ALA A 44 -0.059 11.479 -7.299 1.00 0.00 C ATOM 670 C ALA A 44 -0.031 13.003 -7.261 1.00 0.00 C ATOM 671 O ALA A 44 0.786 13.602 -6.560 1.00 0.00 O ATOM 672 CB ALA A 44 -0.563 10.925 -5.975 1.00 0.00 C ATOM 0 H ALA A 44 1.972 11.140 -6.903 1.00 0.00 H new ATOM 0 HA ALA A 44 -0.742 11.174 -8.092 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -1.549 11.338 -5.759 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -0.630 9.839 -6.037 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.128 11.201 -5.178 1.00 0.00 H new ATOM 678 N THR A 45 -0.928 13.626 -8.019 1.00 0.00 N ATOM 679 CA THR A 45 -1.004 15.080 -8.074 1.00 0.00 C ATOM 680 C THR A 45 -2.336 15.581 -7.526 1.00 0.00 C ATOM 681 O THR A 45 -3.386 14.994 -7.786 1.00 0.00 O ATOM 682 CB THR A 45 -0.827 15.599 -9.513 1.00 0.00 C ATOM 683 OG1 THR A 45 0.478 15.262 -9.997 1.00 0.00 O ATOM 684 CG2 THR A 45 -1.022 17.106 -9.573 1.00 0.00 C ATOM 0 H THR A 45 -1.612 13.146 -8.603 1.00 0.00 H new ATOM 0 HA THR A 45 -0.192 15.462 -7.456 1.00 0.00 H new ATOM 0 HB THR A 45 -1.581 15.126 -10.142 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.583 15.594 -10.913 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.892 17.449 -10.599 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.026 17.357 -9.231 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.288 17.594 -8.932 1.00 0.00 H new ATOM 692 N CYS A 46 -2.285 16.671 -6.767 1.00 0.00 N ATOM 693 CA CYS A 46 -3.488 17.252 -6.182 1.00 0.00 C ATOM 694 C CYS A 46 -4.192 18.165 -7.182 1.00 0.00 C ATOM 695 O CYS A 46 -3.619 19.127 -7.693 1.00 0.00 O ATOM 696 CB CYS A 46 -3.136 18.038 -4.917 1.00 0.00 C ATOM 697 SG CYS A 46 -4.454 18.051 -3.659 1.00 0.00 S ATOM 0 H CYS A 46 -1.424 17.170 -6.543 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.165 16.439 -5.920 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -2.233 17.613 -4.478 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -2.903 19.066 -5.194 1.00 0.00 H new ATOM 0 HG CYS A 46 -3.926 17.941 -2.476 1.00 0.00 H new ATOM 702 N PRO A 47 -5.466 17.857 -7.467 1.00 0.00 N ATOM 703 CA PRO A 47 -6.278 18.637 -8.407 1.00 0.00 C ATOM 704 C PRO A 47 -6.630 20.017 -7.862 1.00 0.00 C ATOM 705 O PRO A 47 -7.388 20.763 -8.480 1.00 0.00 O ATOM 706 CB PRO A 47 -7.541 17.789 -8.574 1.00 0.00 C ATOM 707 CG PRO A 47 -7.631 16.993 -7.318 1.00 0.00 C ATOM 708 CD PRO A 47 -6.213 16.724 -6.895 1.00 0.00 C ATOM 0 HA PRO A 47 -5.750 18.827 -9.341 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.423 18.415 -8.710 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -7.471 17.142 -9.449 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.171 17.542 -6.546 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -8.172 16.061 -7.484 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -6.118 16.687 -5.810 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -5.853 15.770 -7.280 1.00 0.00 H new ATOM 716 N GLN A 48 -6.075 20.348 -6.700 1.00 0.00 N ATOM 717 CA GLN A 48 -6.332 21.639 -6.073 1.00 0.00 C ATOM 718 C GLN A 48 -5.029 22.389 -5.816 1.00 0.00 C ATOM 719 O GLN A 48 -4.961 23.608 -5.972 1.00 0.00 O ATOM 720 CB GLN A 48 -7.092 21.449 -4.759 1.00 0.00 C ATOM 721 CG GLN A 48 -6.186 21.313 -3.546 1.00 0.00 C ATOM 722 CD GLN A 48 -5.822 22.653 -2.936 1.00 0.00 C ATOM 723 OE1 GLN A 48 -5.494 23.602 -3.648 1.00 0.00 O ATOM 724 NE2 GLN A 48 -5.879 22.736 -1.612 1.00 0.00 N ATOM 0 H GLN A 48 -5.446 19.741 -6.175 1.00 0.00 H new ATOM 0 HA GLN A 48 -6.942 22.231 -6.756 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.760 22.297 -4.610 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -7.718 20.560 -4.836 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -6.681 20.698 -2.794 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -5.274 20.790 -3.835 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -6.156 21.923 -1.062 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -5.646 23.612 -1.145 1.00 0.00 H new ATOM 733 N CYS A 49 -3.997 21.652 -5.420 1.00 0.00 N ATOM 734 CA CYS A 49 -2.695 22.246 -5.141 1.00 0.00 C ATOM 735 C CYS A 49 -1.617 21.639 -6.033 1.00 0.00 C ATOM 736 O CYS A 49 -0.423 21.828 -5.799 1.00 0.00 O ATOM 737 CB CYS A 49 -2.326 22.047 -3.669 1.00 0.00 C ATOM 738 SG CYS A 49 -1.972 20.318 -3.219 1.00 0.00 S ATOM 0 H CYS A 49 -4.037 20.642 -5.285 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.758 23.313 -5.353 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.453 22.657 -3.439 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -3.144 22.413 -3.048 1.00 0.00 H new ATOM 0 HG CYS A 49 -3.090 19.674 -3.058 1.00 0.00 H new ATOM 743 N HIS A 50 -2.046 20.909 -7.058 1.00 0.00 N ATOM 744 CA HIS A 50 -1.118 20.274 -7.987 1.00 0.00 C ATOM 745 C HIS A 50 0.192 19.921 -7.290 1.00 0.00 C ATOM 746 O HIS A 50 1.269 20.309 -7.739 1.00 0.00 O ATOM 747 CB HIS A 50 -0.844 21.196 -9.176 1.00 0.00 C ATOM 748 CG HIS A 50 -1.927 21.178 -10.210 1.00 0.00 C ATOM 749 ND1 HIS A 50 -1.684 21.347 -11.557 1.00 0.00 N ATOM 750 CD2 HIS A 50 -3.264 21.008 -10.088 1.00 0.00 C ATOM 751 CE1 HIS A 50 -2.826 21.283 -12.219 1.00 0.00 C ATOM 752 NE2 HIS A 50 -3.800 21.078 -11.351 1.00 0.00 N ATOM 0 H HIS A 50 -3.031 20.743 -7.266 1.00 0.00 H new ATOM 0 HA HIS A 50 -1.576 19.353 -8.348 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -0.717 22.216 -8.813 1.00 0.00 H new ATOM 0 HB3 HIS A 50 0.097 20.904 -9.642 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -3.808 20.847 -9.169 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -2.943 21.382 -13.288 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -4.790 20.987 -11.581 1.00 0.00 H new ATOM 760 N GLN A 51 0.090 19.182 -6.189 1.00 0.00 N ATOM 761 CA GLN A 51 1.267 18.778 -5.429 1.00 0.00 C ATOM 762 C GLN A 51 1.609 17.315 -5.692 1.00 0.00 C ATOM 763 O GLN A 51 0.887 16.412 -5.267 1.00 0.00 O ATOM 764 CB GLN A 51 1.036 19.000 -3.934 1.00 0.00 C ATOM 765 CG GLN A 51 2.320 19.081 -3.125 1.00 0.00 C ATOM 766 CD GLN A 51 2.870 17.715 -2.764 1.00 0.00 C ATOM 767 OE1 GLN A 51 2.329 17.023 -1.900 1.00 0.00 O ATOM 768 NE2 GLN A 51 3.951 17.318 -3.425 1.00 0.00 N ATOM 0 H GLN A 51 -0.795 18.851 -5.804 1.00 0.00 H new ATOM 0 HA GLN A 51 2.107 19.392 -5.754 1.00 0.00 H new ATOM 0 HB2 GLN A 51 0.470 19.921 -3.795 1.00 0.00 H new ATOM 0 HB3 GLN A 51 0.422 18.188 -3.545 1.00 0.00 H new ATOM 0 HG2 GLN A 51 3.069 19.631 -3.694 1.00 0.00 H new ATOM 0 HG3 GLN A 51 2.134 19.647 -2.212 1.00 0.00 H new ATOM 0 HE21 GLN A 51 4.367 17.923 -4.133 1.00 0.00 H new ATOM 0 HE22 GLN A 51 4.366 16.408 -3.225 1.00 0.00 H new ATOM 777 N THR A 52 2.714 17.087 -6.395 1.00 0.00 N ATOM 778 CA THR A 52 3.150 15.735 -6.716 1.00 0.00 C ATOM 779 C THR A 52 3.804 15.068 -5.511 1.00 0.00 C ATOM 780 O THR A 52 4.930 15.401 -5.140 1.00 0.00 O ATOM 781 CB THR A 52 4.143 15.729 -7.894 1.00 0.00 C ATOM 782 OG1 THR A 52 3.611 16.485 -8.987 1.00 0.00 O ATOM 783 CG2 THR A 52 4.435 14.307 -8.349 1.00 0.00 C ATOM 0 H THR A 52 3.323 17.823 -6.753 1.00 0.00 H new ATOM 0 HA THR A 52 2.259 15.175 -6.999 1.00 0.00 H new ATOM 0 HB THR A 52 5.074 16.184 -7.557 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.249 16.478 -9.731 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.138 14.329 -9.181 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.867 13.742 -7.523 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.509 13.830 -8.669 1.00 0.00 H new ATOM 791 N PHE A 53 3.092 14.124 -4.905 1.00 0.00 N ATOM 792 CA PHE A 53 3.604 13.410 -3.741 1.00 0.00 C ATOM 793 C PHE A 53 3.409 11.904 -3.897 1.00 0.00 C ATOM 794 O PHE A 53 2.496 11.454 -4.589 1.00 0.00 O ATOM 795 CB PHE A 53 2.906 13.896 -2.469 1.00 0.00 C ATOM 796 CG PHE A 53 1.481 13.434 -2.353 1.00 0.00 C ATOM 797 CD1 PHE A 53 0.474 14.063 -3.068 1.00 0.00 C ATOM 798 CD2 PHE A 53 1.150 12.369 -1.530 1.00 0.00 C ATOM 799 CE1 PHE A 53 -0.837 13.639 -2.962 1.00 0.00 C ATOM 800 CE2 PHE A 53 -0.160 11.941 -1.421 1.00 0.00 C ATOM 801 CZ PHE A 53 -1.154 12.576 -2.138 1.00 0.00 C ATOM 0 H PHE A 53 2.159 13.836 -5.200 1.00 0.00 H new ATOM 0 HA PHE A 53 4.672 13.615 -3.662 1.00 0.00 H new ATOM 0 HB2 PHE A 53 3.465 13.546 -1.601 1.00 0.00 H new ATOM 0 HB3 PHE A 53 2.929 14.985 -2.445 1.00 0.00 H new ATOM 0 HD1 PHE A 53 0.716 14.893 -3.715 1.00 0.00 H new ATOM 0 HD2 PHE A 53 1.924 11.868 -0.968 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.613 14.138 -3.523 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -0.405 11.111 -0.776 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.178 12.243 -2.055 1.00 0.00 H new ATOM 811 N CYS A 54 4.274 11.131 -3.249 1.00 0.00 N ATOM 812 CA CYS A 54 4.200 9.677 -3.316 1.00 0.00 C ATOM 813 C CYS A 54 2.913 9.168 -2.672 1.00 0.00 C ATOM 814 O CYS A 54 2.343 9.821 -1.798 1.00 0.00 O ATOM 815 CB CYS A 54 5.412 9.051 -2.623 1.00 0.00 C ATOM 816 SG CYS A 54 5.577 7.257 -2.891 1.00 0.00 S ATOM 0 H CYS A 54 5.035 11.488 -2.671 1.00 0.00 H new ATOM 0 HA CYS A 54 4.200 9.386 -4.366 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.316 9.545 -2.979 1.00 0.00 H new ATOM 0 HB3 CYS A 54 5.344 9.243 -1.552 1.00 0.00 H new ATOM 0 HG CYS A 54 6.807 6.897 -2.671 1.00 0.00 H new ATOM 821 N VAL A 55 2.461 7.998 -3.111 1.00 0.00 N ATOM 822 CA VAL A 55 1.243 7.400 -2.578 1.00 0.00 C ATOM 823 C VAL A 55 1.558 6.427 -1.447 1.00 0.00 C ATOM 824 O VAL A 55 0.677 6.056 -0.671 1.00 0.00 O ATOM 825 CB VAL A 55 0.455 6.658 -3.674 1.00 0.00 C ATOM 826 CG1 VAL A 55 0.019 7.624 -4.766 1.00 0.00 C ATOM 827 CG2 VAL A 55 1.289 5.526 -4.255 1.00 0.00 C ATOM 0 H VAL A 55 2.920 7.445 -3.835 1.00 0.00 H new ATOM 0 HA VAL A 55 0.633 8.216 -2.192 1.00 0.00 H new ATOM 0 HB VAL A 55 -0.440 6.227 -3.225 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.536 7.082 -5.531 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.618 8.397 -4.335 1.00 0.00 H new ATOM 0 HG13 VAL A 55 0.898 8.087 -5.215 1.00 0.00 H new ATOM 0 HG21 VAL A 55 0.717 5.012 -5.028 1.00 0.00 H new ATOM 0 HG22 VAL A 55 2.202 5.933 -4.689 1.00 0.00 H new ATOM 0 HG23 VAL A 55 1.546 4.821 -3.465 1.00 0.00 H new ATOM 837 N ARG A 56 2.819 6.018 -1.360 1.00 0.00 N ATOM 838 CA ARG A 56 3.250 5.088 -0.323 1.00 0.00 C ATOM 839 C ARG A 56 3.751 5.839 0.907 1.00 0.00 C ATOM 840 O ARG A 56 3.128 5.799 1.968 1.00 0.00 O ATOM 841 CB ARG A 56 4.352 4.171 -0.858 1.00 0.00 C ATOM 842 CG ARG A 56 3.837 3.064 -1.763 1.00 0.00 C ATOM 843 CD ARG A 56 4.978 2.248 -2.350 1.00 0.00 C ATOM 844 NE ARG A 56 4.500 1.042 -3.021 1.00 0.00 N ATOM 845 CZ ARG A 56 3.976 0.004 -2.380 1.00 0.00 C ATOM 846 NH1 ARG A 56 3.862 0.024 -1.059 1.00 0.00 N ATOM 847 NH2 ARG A 56 3.563 -1.058 -3.061 1.00 0.00 N ATOM 0 H ARG A 56 3.560 6.316 -1.995 1.00 0.00 H new ATOM 0 HA ARG A 56 2.391 4.483 -0.033 1.00 0.00 H new ATOM 0 HB2 ARG A 56 5.077 4.771 -1.408 1.00 0.00 H new ATOM 0 HB3 ARG A 56 4.881 3.724 -0.017 1.00 0.00 H new ATOM 0 HG2 ARG A 56 3.174 2.410 -1.198 1.00 0.00 H new ATOM 0 HG3 ARG A 56 3.246 3.498 -2.570 1.00 0.00 H new ATOM 0 HD2 ARG A 56 5.535 2.861 -3.059 1.00 0.00 H new ATOM 0 HD3 ARG A 56 5.671 1.970 -1.556 1.00 0.00 H new ATOM 0 HE ARG A 56 4.573 0.995 -4.037 1.00 0.00 H new ATOM 0 HH11 ARG A 56 4.177 0.839 -0.532 1.00 0.00 H new ATOM 0 HH12 ARG A 56 3.459 -0.775 -0.570 1.00 0.00 H new ATOM 0 HH21 ARG A 56 3.648 -1.077 -4.077 1.00 0.00 H new ATOM 0 HH22 ARG A 56 3.161 -1.855 -2.568 1.00 0.00 H new ATOM 861 N CYS A 57 4.881 6.522 0.757 1.00 0.00 N ATOM 862 CA CYS A 57 5.467 7.282 1.855 1.00 0.00 C ATOM 863 C CYS A 57 4.699 8.579 2.091 1.00 0.00 C ATOM 864 O CYS A 57 4.711 9.129 3.192 1.00 0.00 O ATOM 865 CB CYS A 57 6.936 7.593 1.561 1.00 0.00 C ATOM 866 SG CYS A 57 7.239 8.225 -0.121 1.00 0.00 S ATOM 0 H CYS A 57 5.409 6.565 -0.114 1.00 0.00 H new ATOM 0 HA CYS A 57 5.404 6.674 2.758 1.00 0.00 H new ATOM 0 HB2 CYS A 57 7.293 8.327 2.283 1.00 0.00 H new ATOM 0 HB3 CYS A 57 7.525 6.688 1.709 1.00 0.00 H new ATOM 0 HG CYS A 57 6.473 7.599 -0.964 1.00 0.00 H new ATOM 871 N LYS A 58 4.030 9.061 1.049 1.00 0.00 N ATOM 872 CA LYS A 58 3.254 10.292 1.141 1.00 0.00 C ATOM 873 C LYS A 58 4.164 11.493 1.381 1.00 0.00 C ATOM 874 O LYS A 58 3.879 12.339 2.228 1.00 0.00 O ATOM 875 CB LYS A 58 2.224 10.187 2.268 1.00 0.00 C ATOM 876 CG LYS A 58 0.840 9.780 1.791 1.00 0.00 C ATOM 877 CD LYS A 58 0.803 8.321 1.367 1.00 0.00 C ATOM 878 CE LYS A 58 -0.557 7.696 1.636 1.00 0.00 C ATOM 879 NZ LYS A 58 -0.759 7.409 3.083 1.00 0.00 N ATOM 0 H LYS A 58 4.010 8.618 0.131 1.00 0.00 H new ATOM 0 HA LYS A 58 2.734 10.435 0.194 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.574 9.462 3.002 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.156 11.148 2.777 1.00 0.00 H new ATOM 0 HG2 LYS A 58 0.116 9.947 2.588 1.00 0.00 H new ATOM 0 HG3 LYS A 58 0.543 10.411 0.953 1.00 0.00 H new ATOM 0 HD2 LYS A 58 1.036 8.244 0.305 1.00 0.00 H new ATOM 0 HD3 LYS A 58 1.572 7.766 1.904 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -1.341 8.368 1.286 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -0.651 6.772 1.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -1.617 6.834 3.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 0.063 6.889 3.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.864 8.304 3.603 1.00 0.00 H new ATOM 893 N ARG A 59 5.257 11.560 0.629 1.00 0.00 N ATOM 894 CA ARG A 59 6.208 12.657 0.760 1.00 0.00 C ATOM 895 C ARG A 59 6.465 13.319 -0.591 1.00 0.00 C ATOM 896 O ARG A 59 6.121 12.768 -1.637 1.00 0.00 O ATOM 897 CB ARG A 59 7.526 12.150 1.350 1.00 0.00 C ATOM 898 CG ARG A 59 8.503 11.635 0.305 1.00 0.00 C ATOM 899 CD ARG A 59 9.819 11.210 0.936 1.00 0.00 C ATOM 900 NE ARG A 59 10.770 12.315 1.017 1.00 0.00 N ATOM 901 CZ ARG A 59 10.828 13.162 2.039 1.00 0.00 C ATOM 902 NH1 ARG A 59 9.994 13.029 3.062 1.00 0.00 N ATOM 903 NH2 ARG A 59 11.721 14.143 2.040 1.00 0.00 N ATOM 0 H ARG A 59 5.506 10.868 -0.077 1.00 0.00 H new ATOM 0 HA ARG A 59 5.778 13.399 1.433 1.00 0.00 H new ATOM 0 HB2 ARG A 59 7.998 12.957 1.910 1.00 0.00 H new ATOM 0 HB3 ARG A 59 7.313 11.351 2.061 1.00 0.00 H new ATOM 0 HG2 ARG A 59 8.061 10.790 -0.223 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.688 12.412 -0.437 1.00 0.00 H new ATOM 0 HD2 ARG A 59 9.632 10.819 1.936 1.00 0.00 H new ATOM 0 HD3 ARG A 59 10.255 10.399 0.353 1.00 0.00 H new ATOM 0 HE ARG A 59 11.426 12.444 0.247 1.00 0.00 H new ATOM 0 HH11 ARG A 59 9.307 12.275 3.065 1.00 0.00 H new ATOM 0 HH12 ARG A 59 10.040 13.680 3.846 1.00 0.00 H new ATOM 0 HH21 ARG A 59 12.364 14.248 1.255 1.00 0.00 H new ATOM 0 HH22 ARG A 59 11.764 14.792 2.825 1.00 0.00 H new ATOM 917 N GLN A 60 7.070 14.502 -0.559 1.00 0.00 N ATOM 918 CA GLN A 60 7.370 15.238 -1.781 1.00 0.00 C ATOM 919 C GLN A 60 7.981 14.319 -2.834 1.00 0.00 C ATOM 920 O GLN A 60 9.113 13.860 -2.689 1.00 0.00 O ATOM 921 CB GLN A 60 8.324 16.396 -1.483 1.00 0.00 C ATOM 922 CG GLN A 60 8.344 17.463 -2.565 1.00 0.00 C ATOM 923 CD GLN A 60 9.370 18.546 -2.298 1.00 0.00 C ATOM 924 OE1 GLN A 60 9.444 19.089 -1.195 1.00 0.00 O ATOM 925 NE2 GLN A 60 10.170 18.866 -3.308 1.00 0.00 N ATOM 0 H GLN A 60 7.362 14.971 0.299 1.00 0.00 H new ATOM 0 HA GLN A 60 6.435 15.638 -2.173 1.00 0.00 H new ATOM 0 HB2 GLN A 60 8.039 16.856 -0.537 1.00 0.00 H new ATOM 0 HB3 GLN A 60 9.332 16.001 -1.355 1.00 0.00 H new ATOM 0 HG2 GLN A 60 8.556 16.996 -3.527 1.00 0.00 H new ATOM 0 HG3 GLN A 60 7.355 17.916 -2.642 1.00 0.00 H new ATOM 0 HE21 GLN A 60 10.074 18.390 -4.205 1.00 0.00 H new ATOM 0 HE22 GLN A 60 10.881 19.587 -3.187 1.00 0.00 H new ATOM 934 N TRP A 61 7.223 14.056 -3.893 1.00 0.00 N ATOM 935 CA TRP A 61 7.690 13.191 -4.971 1.00 0.00 C ATOM 936 C TRP A 61 9.028 13.677 -5.518 1.00 0.00 C ATOM 937 O TRP A 61 9.402 14.834 -5.329 1.00 0.00 O ATOM 938 CB TRP A 61 6.654 13.138 -6.095 1.00 0.00 C ATOM 939 CG TRP A 61 7.016 12.182 -7.191 1.00 0.00 C ATOM 940 CD1 TRP A 61 7.371 12.500 -8.471 1.00 0.00 C ATOM 941 CD2 TRP A 61 7.056 10.754 -7.104 1.00 0.00 C ATOM 942 NE1 TRP A 61 7.629 11.355 -9.185 1.00 0.00 N ATOM 943 CE2 TRP A 61 7.444 10.270 -8.369 1.00 0.00 C ATOM 944 CE3 TRP A 61 6.803 9.836 -6.081 1.00 0.00 C ATOM 945 CZ2 TRP A 61 7.583 8.911 -8.635 1.00 0.00 C ATOM 946 CZ3 TRP A 61 6.942 8.487 -6.347 1.00 0.00 C ATOM 947 CH2 TRP A 61 7.329 8.035 -7.615 1.00 0.00 C ATOM 0 H TRP A 61 6.283 14.429 -4.028 1.00 0.00 H new ATOM 0 HA TRP A 61 7.827 12.189 -4.566 1.00 0.00 H new ATOM 0 HB2 TRP A 61 5.689 12.852 -5.677 1.00 0.00 H new ATOM 0 HB3 TRP A 61 6.535 14.136 -6.517 1.00 0.00 H new ATOM 0 HD1 TRP A 61 7.439 13.504 -8.864 1.00 0.00 H new ATOM 0 HE1 TRP A 61 7.912 11.319 -10.164 1.00 0.00 H new ATOM 0 HE3 TRP A 61 6.504 10.175 -5.100 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 7.881 8.560 -9.612 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 6.749 7.769 -5.564 1.00 0.00 H new ATOM 0 HH2 TRP A 61 7.429 6.974 -7.791 1.00 0.00 H new ATOM 958 N GLU A 62 9.744 12.786 -6.196 1.00 0.00 N ATOM 959 CA GLU A 62 11.041 13.126 -6.769 1.00 0.00 C ATOM 960 C GLU A 62 11.320 12.290 -8.015 1.00 0.00 C ATOM 961 O GLU A 62 10.818 11.176 -8.153 1.00 0.00 O ATOM 962 CB GLU A 62 12.151 12.912 -5.739 1.00 0.00 C ATOM 963 CG GLU A 62 13.496 13.475 -6.166 1.00 0.00 C ATOM 964 CD GLU A 62 13.630 14.955 -5.865 1.00 0.00 C ATOM 965 OE1 GLU A 62 12.756 15.731 -6.305 1.00 0.00 O ATOM 966 OE2 GLU A 62 14.609 15.337 -5.191 1.00 0.00 O ATOM 0 H GLU A 62 9.448 11.824 -6.362 1.00 0.00 H new ATOM 0 HA GLU A 62 11.019 14.178 -7.055 1.00 0.00 H new ATOM 0 HB2 GLU A 62 11.855 13.375 -4.798 1.00 0.00 H new ATOM 0 HB3 GLU A 62 12.258 11.844 -5.549 1.00 0.00 H new ATOM 0 HG2 GLU A 62 14.292 12.931 -5.657 1.00 0.00 H new ATOM 0 HG3 GLU A 62 13.631 13.312 -7.235 1.00 0.00 H new ATOM 973 N GLU A 63 12.126 12.839 -8.920 1.00 0.00 N ATOM 974 CA GLU A 63 12.471 12.145 -10.155 1.00 0.00 C ATOM 975 C GLU A 63 13.198 10.836 -9.859 1.00 0.00 C ATOM 976 O GLU A 63 12.978 9.827 -10.528 1.00 0.00 O ATOM 977 CB GLU A 63 13.344 13.036 -11.040 1.00 0.00 C ATOM 978 CG GLU A 63 12.609 14.242 -11.602 1.00 0.00 C ATOM 979 CD GLU A 63 13.478 15.078 -12.522 1.00 0.00 C ATOM 980 OE1 GLU A 63 13.910 14.554 -13.570 1.00 0.00 O ATOM 981 OE2 GLU A 63 13.725 16.257 -12.193 1.00 0.00 O ATOM 0 H GLU A 63 12.551 13.761 -8.821 1.00 0.00 H new ATOM 0 HA GLU A 63 11.545 11.916 -10.683 1.00 0.00 H new ATOM 0 HB2 GLU A 63 14.201 13.381 -10.461 1.00 0.00 H new ATOM 0 HB3 GLU A 63 13.735 12.442 -11.866 1.00 0.00 H new ATOM 0 HG2 GLU A 63 11.728 13.904 -12.148 1.00 0.00 H new ATOM 0 HG3 GLU A 63 12.255 14.863 -10.779 1.00 0.00 H new ATOM 988 N GLN A 64 14.065 10.863 -8.852 1.00 0.00 N ATOM 989 CA GLN A 64 14.826 9.679 -8.468 1.00 0.00 C ATOM 990 C GLN A 64 13.912 8.617 -7.864 1.00 0.00 C ATOM 991 O GLN A 64 14.076 7.424 -8.120 1.00 0.00 O ATOM 992 CB GLN A 64 15.922 10.054 -7.469 1.00 0.00 C ATOM 993 CG GLN A 64 16.856 11.143 -7.970 1.00 0.00 C ATOM 994 CD GLN A 64 17.694 10.695 -9.152 1.00 0.00 C ATOM 995 OE1 GLN A 64 18.320 9.636 -9.118 1.00 0.00 O ATOM 996 NE2 GLN A 64 17.710 11.502 -10.206 1.00 0.00 N ATOM 0 H GLN A 64 14.258 11.690 -8.288 1.00 0.00 H new ATOM 0 HA GLN A 64 15.288 9.267 -9.365 1.00 0.00 H new ATOM 0 HB2 GLN A 64 15.457 10.385 -6.540 1.00 0.00 H new ATOM 0 HB3 GLN A 64 16.507 9.165 -7.234 1.00 0.00 H new ATOM 0 HG2 GLN A 64 16.270 12.016 -8.255 1.00 0.00 H new ATOM 0 HG3 GLN A 64 17.515 11.453 -7.159 1.00 0.00 H new ATOM 0 HE21 GLN A 64 17.176 12.371 -10.191 1.00 0.00 H new ATOM 0 HE22 GLN A 64 18.256 11.253 -11.031 1.00 0.00 H new ATOM 1005 N HIS A 65 12.950 9.059 -7.061 1.00 0.00 N ATOM 1006 CA HIS A 65 12.010 8.146 -6.420 1.00 0.00 C ATOM 1007 C HIS A 65 11.233 7.347 -7.463 1.00 0.00 C ATOM 1008 O HIS A 65 10.831 6.210 -7.214 1.00 0.00 O ATOM 1009 CB HIS A 65 11.039 8.922 -5.529 1.00 0.00 C ATOM 1010 CG HIS A 65 10.446 8.097 -4.429 1.00 0.00 C ATOM 1011 ND1 HIS A 65 10.313 6.726 -4.504 1.00 0.00 N ATOM 1012 CD2 HIS A 65 9.951 8.456 -3.222 1.00 0.00 C ATOM 1013 CE1 HIS A 65 9.760 6.278 -3.391 1.00 0.00 C ATOM 1014 NE2 HIS A 65 9.531 7.308 -2.596 1.00 0.00 N ATOM 0 H HIS A 65 12.801 10.043 -6.839 1.00 0.00 H new ATOM 0 HA HIS A 65 12.580 7.450 -5.804 1.00 0.00 H new ATOM 0 HB2 HIS A 65 11.561 9.774 -5.092 1.00 0.00 H new ATOM 0 HB3 HIS A 65 10.234 9.323 -6.145 1.00 0.00 H new ATOM 0 HD1 HIS A 65 10.597 6.148 -5.295 1.00 0.00 H new ATOM 0 HD2 HIS A 65 9.896 9.459 -2.825 1.00 0.00 H new ATOM 0 HE1 HIS A 65 9.534 5.246 -3.169 1.00 0.00 H new ATOM 0 HE2 HIS A 65 9.111 7.259 -1.668 1.00 0.00 H new ATOM 1022 N ARG A 66 11.026 7.949 -8.629 1.00 0.00 N ATOM 1023 CA ARG A 66 10.296 7.294 -9.708 1.00 0.00 C ATOM 1024 C ARG A 66 10.916 5.940 -10.040 1.00 0.00 C ATOM 1025 O ARG A 66 10.214 4.994 -10.396 1.00 0.00 O ATOM 1026 CB ARG A 66 10.282 8.180 -10.955 1.00 0.00 C ATOM 1027 CG ARG A 66 11.522 8.031 -11.821 1.00 0.00 C ATOM 1028 CD ARG A 66 11.335 6.956 -12.881 1.00 0.00 C ATOM 1029 NE ARG A 66 12.485 6.864 -13.776 1.00 0.00 N ATOM 1030 CZ ARG A 66 12.793 5.772 -14.467 1.00 0.00 C ATOM 1031 NH1 ARG A 66 12.040 4.685 -14.366 1.00 0.00 N ATOM 1032 NH2 ARG A 66 13.856 5.766 -15.261 1.00 0.00 N ATOM 0 H ARG A 66 11.353 8.889 -8.851 1.00 0.00 H new ATOM 0 HA ARG A 66 9.271 7.133 -9.374 1.00 0.00 H new ATOM 0 HB2 ARG A 66 9.402 7.940 -11.551 1.00 0.00 H new ATOM 0 HB3 ARG A 66 10.186 9.222 -10.649 1.00 0.00 H new ATOM 0 HG2 ARG A 66 11.748 8.983 -12.302 1.00 0.00 H new ATOM 0 HG3 ARG A 66 12.377 7.780 -11.194 1.00 0.00 H new ATOM 0 HD2 ARG A 66 11.175 5.993 -12.396 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.439 7.173 -13.463 1.00 0.00 H new ATOM 0 HE ARG A 66 13.085 7.683 -13.876 1.00 0.00 H new ATOM 0 HH11 ARG A 66 11.222 4.686 -13.757 1.00 0.00 H new ATOM 0 HH12 ARG A 66 12.279 3.848 -14.898 1.00 0.00 H new ATOM 0 HH21 ARG A 66 14.437 6.600 -15.341 1.00 0.00 H new ATOM 0 HH22 ARG A 66 14.092 4.927 -15.791 1.00 0.00 H new ATOM 1046 N GLY A 67 12.238 5.855 -9.921 1.00 0.00 N ATOM 1047 CA GLY A 67 12.930 4.613 -10.213 1.00 0.00 C ATOM 1048 C GLY A 67 13.378 3.890 -8.958 1.00 0.00 C ATOM 1049 O GLY A 67 14.218 2.992 -9.017 1.00 0.00 O ATOM 0 H GLY A 67 12.841 6.623 -9.628 1.00 0.00 H new ATOM 0 HA2 GLY A 67 12.273 3.961 -10.789 1.00 0.00 H new ATOM 0 HA3 GLY A 67 13.798 4.823 -10.837 1.00 0.00 H new ATOM 1053 N ARG A 68 12.817 4.283 -7.819 1.00 0.00 N ATOM 1054 CA ARG A 68 13.166 3.668 -6.543 1.00 0.00 C ATOM 1055 C ARG A 68 11.943 3.566 -5.637 1.00 0.00 C ATOM 1056 O ARG A 68 10.854 4.013 -5.995 1.00 0.00 O ATOM 1057 CB ARG A 68 14.264 4.475 -5.847 1.00 0.00 C ATOM 1058 CG ARG A 68 15.458 4.775 -6.739 1.00 0.00 C ATOM 1059 CD ARG A 68 16.213 6.005 -6.263 1.00 0.00 C ATOM 1060 NE ARG A 68 17.524 6.122 -6.897 1.00 0.00 N ATOM 1061 CZ ARG A 68 17.696 6.441 -8.175 1.00 0.00 C ATOM 1062 NH1 ARG A 68 16.647 6.674 -8.951 1.00 0.00 N ATOM 1063 NH2 ARG A 68 18.921 6.528 -8.679 1.00 0.00 N ATOM 0 H ARG A 68 12.119 5.024 -7.753 1.00 0.00 H new ATOM 0 HA ARG A 68 13.535 2.662 -6.742 1.00 0.00 H new ATOM 0 HB2 ARG A 68 13.842 5.415 -5.491 1.00 0.00 H new ATOM 0 HB3 ARG A 68 14.606 3.926 -4.969 1.00 0.00 H new ATOM 0 HG2 ARG A 68 16.130 3.916 -6.751 1.00 0.00 H new ATOM 0 HG3 ARG A 68 15.119 4.929 -7.763 1.00 0.00 H new ATOM 0 HD2 ARG A 68 15.625 6.897 -6.479 1.00 0.00 H new ATOM 0 HD3 ARG A 68 16.336 5.958 -5.181 1.00 0.00 H new ATOM 0 HE ARG A 68 18.352 5.949 -6.327 1.00 0.00 H new ATOM 0 HH11 ARG A 68 15.704 6.609 -8.567 1.00 0.00 H new ATOM 0 HH12 ARG A 68 16.783 6.919 -9.932 1.00 0.00 H new ATOM 0 HH21 ARG A 68 19.731 6.350 -8.085 1.00 0.00 H new ATOM 0 HH22 ARG A 68 19.052 6.773 -9.660 1.00 0.00 H new ATOM 1077 N SER A 69 12.132 2.973 -4.462 1.00 0.00 N ATOM 1078 CA SER A 69 11.043 2.807 -3.506 1.00 0.00 C ATOM 1079 C SER A 69 11.181 3.793 -2.350 1.00 0.00 C ATOM 1080 O SER A 69 12.146 4.554 -2.279 1.00 0.00 O ATOM 1081 CB SER A 69 11.020 1.374 -2.970 1.00 0.00 C ATOM 1082 OG SER A 69 10.657 0.455 -3.986 1.00 0.00 O ATOM 0 H SER A 69 13.028 2.600 -4.149 1.00 0.00 H new ATOM 0 HA SER A 69 10.105 3.008 -4.023 1.00 0.00 H new ATOM 0 HB2 SER A 69 12.002 1.115 -2.575 1.00 0.00 H new ATOM 0 HB3 SER A 69 10.314 1.303 -2.142 1.00 0.00 H new ATOM 0 HG SER A 69 10.651 -0.453 -3.619 1.00 0.00 H new ATOM 1088 N CYS A 70 10.209 3.773 -1.445 1.00 0.00 N ATOM 1089 CA CYS A 70 10.219 4.664 -0.291 1.00 0.00 C ATOM 1090 C CYS A 70 11.467 4.440 0.558 1.00 0.00 C ATOM 1091 O CYS A 70 11.996 5.374 1.160 1.00 0.00 O ATOM 1092 CB CYS A 70 8.965 4.446 0.559 1.00 0.00 C ATOM 1093 SG CYS A 70 7.405 4.790 -0.316 1.00 0.00 S ATOM 0 H CYS A 70 9.403 3.149 -1.488 1.00 0.00 H new ATOM 0 HA CYS A 70 10.228 5.691 -0.656 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.952 3.414 0.911 1.00 0.00 H new ATOM 0 HB3 CYS A 70 9.022 5.083 1.442 1.00 0.00 H new ATOM 0 HG CYS A 70 7.283 6.071 -0.498 1.00 0.00 H new ATOM 1098 N GLU A 71 11.933 3.196 0.600 1.00 0.00 N ATOM 1099 CA GLU A 71 13.118 2.850 1.375 1.00 0.00 C ATOM 1100 C GLU A 71 14.389 3.271 0.642 1.00 0.00 C ATOM 1101 O GLU A 71 15.138 4.125 1.117 1.00 0.00 O ATOM 1102 CB GLU A 71 13.152 1.346 1.654 1.00 0.00 C ATOM 1103 CG GLU A 71 14.330 0.911 2.508 1.00 0.00 C ATOM 1104 CD GLU A 71 14.378 -0.590 2.717 1.00 0.00 C ATOM 1105 OE1 GLU A 71 13.463 -1.126 3.377 1.00 0.00 O ATOM 1106 OE2 GLU A 71 15.329 -1.229 2.220 1.00 0.00 O ATOM 0 H GLU A 71 11.508 2.411 0.106 1.00 0.00 H new ATOM 0 HA GLU A 71 13.070 3.387 2.323 1.00 0.00 H new ATOM 0 HB2 GLU A 71 12.227 1.057 2.152 1.00 0.00 H new ATOM 0 HB3 GLU A 71 13.184 0.810 0.705 1.00 0.00 H new ATOM 0 HG2 GLU A 71 15.256 1.238 2.036 1.00 0.00 H new ATOM 0 HG3 GLU A 71 14.274 1.407 3.477 1.00 0.00 H new ATOM 1113 N ASP A 72 14.625 2.664 -0.516 1.00 0.00 N ATOM 1114 CA ASP A 72 15.805 2.975 -1.315 1.00 0.00 C ATOM 1115 C ASP A 72 15.883 4.470 -1.610 1.00 0.00 C ATOM 1116 O ASP A 72 16.956 5.070 -1.550 1.00 0.00 O ATOM 1117 CB ASP A 72 15.783 2.185 -2.624 1.00 0.00 C ATOM 1118 CG ASP A 72 16.413 0.813 -2.483 1.00 0.00 C ATOM 1119 OD1 ASP A 72 15.967 0.042 -1.608 1.00 0.00 O ATOM 1120 OD2 ASP A 72 17.351 0.510 -3.249 1.00 0.00 O ATOM 0 H ASP A 72 14.015 1.954 -0.922 1.00 0.00 H new ATOM 0 HA ASP A 72 16.687 2.689 -0.742 1.00 0.00 H new ATOM 0 HB2 ASP A 72 14.752 2.075 -2.962 1.00 0.00 H new ATOM 0 HB3 ASP A 72 16.312 2.747 -3.393 1.00 0.00 H new ATOM 1125 N PHE A 73 14.738 5.065 -1.929 1.00 0.00 N ATOM 1126 CA PHE A 73 14.677 6.490 -2.235 1.00 0.00 C ATOM 1127 C PHE A 73 15.321 7.313 -1.124 1.00 0.00 C ATOM 1128 O PHE A 73 16.229 8.106 -1.372 1.00 0.00 O ATOM 1129 CB PHE A 73 13.225 6.928 -2.434 1.00 0.00 C ATOM 1130 CG PHE A 73 13.069 8.407 -2.646 1.00 0.00 C ATOM 1131 CD1 PHE A 73 13.712 9.041 -3.696 1.00 0.00 C ATOM 1132 CD2 PHE A 73 12.278 9.163 -1.795 1.00 0.00 C ATOM 1133 CE1 PHE A 73 13.571 10.402 -3.893 1.00 0.00 C ATOM 1134 CE2 PHE A 73 12.133 10.524 -1.987 1.00 0.00 C ATOM 1135 CZ PHE A 73 12.779 11.144 -3.038 1.00 0.00 C ATOM 0 H PHE A 73 13.841 4.583 -1.982 1.00 0.00 H new ATOM 0 HA PHE A 73 15.231 6.662 -3.158 1.00 0.00 H new ATOM 0 HB2 PHE A 73 12.809 6.400 -3.292 1.00 0.00 H new ATOM 0 HB3 PHE A 73 12.641 6.630 -1.563 1.00 0.00 H new ATOM 0 HD1 PHE A 73 14.331 8.466 -4.369 1.00 0.00 H new ATOM 0 HD2 PHE A 73 11.769 8.683 -0.972 1.00 0.00 H new ATOM 0 HE1 PHE A 73 14.079 10.885 -4.714 1.00 0.00 H new ATOM 0 HE2 PHE A 73 11.515 11.102 -1.316 1.00 0.00 H new ATOM 0 HZ PHE A 73 12.665 12.207 -3.191 1.00 0.00 H new ATOM 1145 N GLN A 74 14.844 7.119 0.101 1.00 0.00 N ATOM 1146 CA GLN A 74 15.372 7.845 1.250 1.00 0.00 C ATOM 1147 C GLN A 74 16.893 7.745 1.305 1.00 0.00 C ATOM 1148 O GLN A 74 17.587 8.755 1.409 1.00 0.00 O ATOM 1149 CB GLN A 74 14.767 7.301 2.546 1.00 0.00 C ATOM 1150 CG GLN A 74 15.386 7.892 3.802 1.00 0.00 C ATOM 1151 CD GLN A 74 14.476 7.782 5.009 1.00 0.00 C ATOM 1152 OE1 GLN A 74 14.087 6.685 5.410 1.00 0.00 O ATOM 1153 NE2 GLN A 74 14.131 8.922 5.596 1.00 0.00 N ATOM 0 H GLN A 74 14.093 6.465 0.323 1.00 0.00 H new ATOM 0 HA GLN A 74 15.098 8.894 1.142 1.00 0.00 H new ATOM 0 HB2 GLN A 74 13.696 7.503 2.550 1.00 0.00 H new ATOM 0 HB3 GLN A 74 14.888 6.218 2.567 1.00 0.00 H new ATOM 0 HG2 GLN A 74 16.326 7.383 4.013 1.00 0.00 H new ATOM 0 HG3 GLN A 74 15.624 8.941 3.626 1.00 0.00 H new ATOM 0 HE21 GLN A 74 14.477 9.809 5.230 1.00 0.00 H new ATOM 0 HE22 GLN A 74 13.520 8.911 6.413 1.00 0.00 H new ATOM 1162 N ASN A 75 17.404 6.520 1.233 1.00 0.00 N ATOM 1163 CA ASN A 75 18.843 6.289 1.275 1.00 0.00 C ATOM 1164 C ASN A 75 19.562 7.145 0.237 1.00 0.00 C ATOM 1165 O ASN A 75 20.690 7.588 0.457 1.00 0.00 O ATOM 1166 CB ASN A 75 19.150 4.809 1.034 1.00 0.00 C ATOM 1167 CG ASN A 75 18.694 3.929 2.182 1.00 0.00 C ATOM 1168 OD1 ASN A 75 19.431 3.713 3.144 1.00 0.00 O ATOM 1169 ND2 ASN A 75 17.472 3.417 2.085 1.00 0.00 N ATOM 0 H ASN A 75 16.843 5.673 1.145 1.00 0.00 H new ATOM 0 HA ASN A 75 19.203 6.571 2.264 1.00 0.00 H new ATOM 0 HB2 ASN A 75 18.662 4.485 0.115 1.00 0.00 H new ATOM 0 HB3 ASN A 75 20.223 4.683 0.887 1.00 0.00 H new ATOM 0 HD21 ASN A 75 17.110 2.818 2.827 1.00 0.00 H new ATOM 0 HD22 ASN A 75 16.896 3.623 1.269 1.00 0.00 H new ATOM 1176 N TRP A 76 18.903 7.373 -0.893 1.00 0.00 N ATOM 1177 CA TRP A 76 19.479 8.177 -1.965 1.00 0.00 C ATOM 1178 C TRP A 76 19.437 9.660 -1.616 1.00 0.00 C ATOM 1179 O TRP A 76 20.276 10.439 -2.069 1.00 0.00 O ATOM 1180 CB TRP A 76 18.730 7.927 -3.275 1.00 0.00 C ATOM 1181 CG TRP A 76 19.201 8.795 -4.403 1.00 0.00 C ATOM 1182 CD1 TRP A 76 19.912 8.400 -5.500 1.00 0.00 C ATOM 1183 CD2 TRP A 76 18.997 10.206 -4.541 1.00 0.00 C ATOM 1184 NE1 TRP A 76 20.161 9.479 -6.312 1.00 0.00 N ATOM 1185 CE2 TRP A 76 19.609 10.599 -5.747 1.00 0.00 C ATOM 1186 CE3 TRP A 76 18.354 11.174 -3.766 1.00 0.00 C ATOM 1187 CZ2 TRP A 76 19.598 11.918 -6.192 1.00 0.00 C ATOM 1188 CZ3 TRP A 76 18.343 12.483 -4.209 1.00 0.00 C ATOM 1189 CH2 TRP A 76 18.961 12.845 -5.413 1.00 0.00 C ATOM 0 H TRP A 76 17.970 7.013 -1.091 1.00 0.00 H new ATOM 0 HA TRP A 76 20.521 7.882 -2.088 1.00 0.00 H new ATOM 0 HB2 TRP A 76 18.846 6.881 -3.558 1.00 0.00 H new ATOM 0 HB3 TRP A 76 17.665 8.097 -3.115 1.00 0.00 H new ATOM 0 HD1 TRP A 76 20.231 7.388 -5.700 1.00 0.00 H new ATOM 0 HE1 TRP A 76 20.674 9.451 -7.193 1.00 0.00 H new ATOM 0 HE3 TRP A 76 17.874 10.904 -2.837 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 20.075 12.200 -7.119 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 17.850 13.240 -3.617 1.00 0.00 H new ATOM 0 HH2 TRP A 76 18.934 13.876 -5.733 1.00 0.00 H new ATOM 1200 N LYS A 77 18.457 10.046 -0.807 1.00 0.00 N ATOM 1201 CA LYS A 77 18.306 11.437 -0.395 1.00 0.00 C ATOM 1202 C LYS A 77 19.403 11.835 0.587 1.00 0.00 C ATOM 1203 O LYS A 77 20.034 12.881 0.437 1.00 0.00 O ATOM 1204 CB LYS A 77 16.932 11.656 0.243 1.00 0.00 C ATOM 1205 CG LYS A 77 15.774 11.299 -0.672 1.00 0.00 C ATOM 1206 CD LYS A 77 15.664 12.269 -1.837 1.00 0.00 C ATOM 1207 CE LYS A 77 15.170 13.634 -1.381 1.00 0.00 C ATOM 1208 NZ LYS A 77 14.468 14.362 -2.474 1.00 0.00 N ATOM 0 H LYS A 77 17.754 9.414 -0.423 1.00 0.00 H new ATOM 0 HA LYS A 77 18.391 12.064 -1.283 1.00 0.00 H new ATOM 0 HB2 LYS A 77 16.863 11.059 1.152 1.00 0.00 H new ATOM 0 HB3 LYS A 77 16.841 12.701 0.540 1.00 0.00 H new ATOM 0 HG2 LYS A 77 15.908 10.286 -1.052 1.00 0.00 H new ATOM 0 HG3 LYS A 77 14.844 11.305 -0.103 1.00 0.00 H new ATOM 0 HD2 LYS A 77 16.637 12.375 -2.317 1.00 0.00 H new ATOM 0 HD3 LYS A 77 14.982 11.865 -2.585 1.00 0.00 H new ATOM 0 HE2 LYS A 77 14.495 13.512 -0.534 1.00 0.00 H new ATOM 0 HE3 LYS A 77 16.015 14.228 -1.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 14.312 15.350 -2.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 15.049 14.338 -3.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 13.552 13.907 -2.662 1.00 0.00 H new ATOM 1222 N ARG A 78 19.626 10.994 1.592 1.00 0.00 N ATOM 1223 CA ARG A 78 20.647 11.258 2.598 1.00 0.00 C ATOM 1224 C ARG A 78 22.038 11.264 1.972 1.00 0.00 C ATOM 1225 O ARG A 78 22.909 12.033 2.378 1.00 0.00 O ATOM 1226 CB ARG A 78 20.580 10.210 3.711 1.00 0.00 C ATOM 1227 CG ARG A 78 21.164 8.864 3.315 1.00 0.00 C ATOM 1228 CD ARG A 78 21.041 7.851 4.442 1.00 0.00 C ATOM 1229 NE ARG A 78 22.128 7.974 5.410 1.00 0.00 N ATOM 1230 CZ ARG A 78 22.385 7.067 6.346 1.00 0.00 C ATOM 1231 NH1 ARG A 78 21.638 5.976 6.439 1.00 0.00 N ATOM 1232 NH2 ARG A 78 23.392 7.250 7.191 1.00 0.00 N ATOM 0 H ARG A 78 19.113 10.124 1.731 1.00 0.00 H new ATOM 0 HA ARG A 78 20.456 12.243 3.024 1.00 0.00 H new ATOM 0 HB2 ARG A 78 21.113 10.585 4.584 1.00 0.00 H new ATOM 0 HB3 ARG A 78 19.540 10.073 4.007 1.00 0.00 H new ATOM 0 HG2 ARG A 78 20.650 8.489 2.430 1.00 0.00 H new ATOM 0 HG3 ARG A 78 22.213 8.986 3.047 1.00 0.00 H new ATOM 0 HD2 ARG A 78 20.086 7.988 4.950 1.00 0.00 H new ATOM 0 HD3 ARG A 78 21.039 6.844 4.025 1.00 0.00 H new ATOM 0 HE ARG A 78 22.722 8.802 5.365 1.00 0.00 H new ATOM 0 HH11 ARG A 78 20.864 5.831 5.791 1.00 0.00 H new ATOM 0 HH12 ARG A 78 21.837 5.281 7.159 1.00 0.00 H new ATOM 0 HH21 ARG A 78 23.970 8.088 7.122 1.00 0.00 H new ATOM 0 HH22 ARG A 78 23.588 6.553 7.909 1.00 0.00 H new ATOM 1246 N MET A 79 22.240 10.400 0.982 1.00 0.00 N ATOM 1247 CA MET A 79 23.525 10.306 0.300 1.00 0.00 C ATOM 1248 C MET A 79 23.713 11.470 -0.668 1.00 0.00 C ATOM 1249 O MET A 79 24.718 12.177 -0.615 1.00 0.00 O ATOM 1250 CB MET A 79 23.632 8.978 -0.452 1.00 0.00 C ATOM 1251 CG MET A 79 23.749 7.770 0.461 1.00 0.00 C ATOM 1252 SD MET A 79 24.114 6.251 -0.439 1.00 0.00 S ATOM 1253 CE MET A 79 22.886 6.325 -1.740 1.00 0.00 C ATOM 0 H MET A 79 21.530 9.755 0.635 1.00 0.00 H new ATOM 0 HA MET A 79 24.312 10.352 1.053 1.00 0.00 H new ATOM 0 HB2 MET A 79 22.755 8.859 -1.088 1.00 0.00 H new ATOM 0 HB3 MET A 79 24.501 9.011 -1.110 1.00 0.00 H new ATOM 0 HG2 MET A 79 24.534 7.950 1.196 1.00 0.00 H new ATOM 0 HG3 MET A 79 22.818 7.645 1.013 1.00 0.00 H new ATOM 0 HE1 MET A 79 22.937 5.417 -2.340 1.00 0.00 H new ATOM 0 HE2 MET A 79 21.893 6.413 -1.299 1.00 0.00 H new ATOM 0 HE3 MET A 79 23.079 7.190 -2.374 1.00 0.00 H new ATOM 1263 N ASN A 80 22.740 11.660 -1.553 1.00 0.00 N ATOM 1264 CA ASN A 80 22.799 12.738 -2.534 1.00 0.00 C ATOM 1265 C ASN A 80 22.580 14.093 -1.868 1.00 0.00 C ATOM 1266 O ASN A 80 23.463 14.950 -1.875 1.00 0.00 O ATOM 1267 CB ASN A 80 21.751 12.519 -3.627 1.00 0.00 C ATOM 1268 CG ASN A 80 22.134 11.403 -4.580 1.00 0.00 C ATOM 1269 OD1 ASN A 80 22.513 11.652 -5.724 1.00 0.00 O ATOM 1270 ND2 ASN A 80 22.035 10.165 -4.111 1.00 0.00 N ATOM 0 H ASN A 80 21.902 11.082 -1.611 1.00 0.00 H new ATOM 0 HA ASN A 80 23.791 12.731 -2.985 1.00 0.00 H new ATOM 0 HB2 ASN A 80 20.792 12.285 -3.165 1.00 0.00 H new ATOM 0 HB3 ASN A 80 21.618 13.443 -4.189 1.00 0.00 H new ATOM 0 HD21 ASN A 80 22.278 9.373 -4.706 1.00 0.00 H new ATOM 0 HD22 ASN A 80 21.716 10.006 -3.155 1.00 0.00 H new ATOM 1277 N SER A 81 21.396 14.279 -1.292 1.00 0.00 N ATOM 1278 CA SER A 81 21.059 15.530 -0.624 1.00 0.00 C ATOM 1279 C SER A 81 21.630 15.562 0.790 1.00 0.00 C ATOM 1280 O SER A 81 21.856 14.520 1.404 1.00 0.00 O ATOM 1281 CB SER A 81 19.541 15.715 -0.578 1.00 0.00 C ATOM 1282 OG SER A 81 19.186 16.813 0.246 1.00 0.00 O ATOM 0 H SER A 81 20.654 13.579 -1.275 1.00 0.00 H new ATOM 0 HA SER A 81 21.500 16.348 -1.194 1.00 0.00 H new ATOM 0 HB2 SER A 81 19.160 15.875 -1.587 1.00 0.00 H new ATOM 0 HB3 SER A 81 19.072 14.806 -0.201 1.00 0.00 H new ATOM 0 HG SER A 81 18.211 16.911 0.258 1.00 0.00 H new