USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=18 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 143:sc= 0.113 USER MOD Set 1.2: A 57 CYS SG : rot -53:sc= -0.964 USER MOD Set 1.3: A 65 HIS : no HE2:sc= -3.45! C(o=-5.9!,f=-7.8!) USER MOD Set 1.4: A 70 CYS SG : rot 90:sc= -1.64 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 150:sc= 0.996 USER MOD Set 3.2: A 31 CYS SG : rot -64:sc= -0.36 USER MOD Set 3.3: A 46 CYS SG : rot 137:sc= -1.26! USER MOD Set 3.4: A 48 GLN : amide:sc= -9.55! C(o=-16!,f=-25!) USER MOD Set 3.5: A 49 CYS SG : rot 117:sc= -5.95! USER MOD Set 4.1: A 24 LYS NZ :NH3+ 134:sc= 0.06 (180deg=0) USER MOD Set 4.2: A 58 LYS NZ :NH3+ -178:sc= -0.249 (180deg=-0.201) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot -64:sc= 0.812 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -0.545 K(o=-0.54,f=-1.3) USER MOD Single : A 50 HIS : no HD1:sc= -0.544 X(o=-0.54,f=-0.1) USER MOD Single : A 51 GLN : amide:sc= -0.854 X(o=-0.85,f=-0.85) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 GLN : amide:sc= 0 K(o=0,f=-0.65) 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= 0.301 K(o=0.3,f=-0.36) USER MOD Single : A 77 LYS NZ :NH3+ -153:sc= 0.0923 (180deg=0.03) USER MOD Single : A 79 MET CE :methyl -178:sc= -1.15 (180deg=-1.18) USER MOD Single : A 80 ASN : amide:sc= -6.23! C(o=-6.2!,f=-6.7!) USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 319 N PRO A 23 -11.797 2.243 -0.472 1.00 0.00 N ATOM 320 CA PRO A 23 -10.783 1.609 -1.320 1.00 0.00 C ATOM 321 C PRO A 23 -9.366 2.022 -0.936 1.00 0.00 C ATOM 322 O PRO A 23 -8.520 1.177 -0.642 1.00 0.00 O ATOM 323 CB PRO A 23 -11.126 2.115 -2.723 1.00 0.00 C ATOM 324 CG PRO A 23 -11.834 3.406 -2.497 1.00 0.00 C ATOM 325 CD PRO A 23 -12.588 3.245 -1.206 1.00 0.00 C ATOM 0 HA PRO A 23 -10.797 0.523 -1.229 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -10.227 2.256 -3.324 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -11.758 1.405 -3.257 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -11.127 4.233 -2.435 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -12.513 3.628 -3.320 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -12.653 4.185 -0.659 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -13.609 2.904 -1.377 1.00 0.00 H new ATOM 333 N LYS A 24 -9.114 3.326 -0.941 1.00 0.00 N ATOM 334 CA LYS A 24 -7.800 3.853 -0.592 1.00 0.00 C ATOM 335 C LYS A 24 -7.813 5.378 -0.570 1.00 0.00 C ATOM 336 O LYS A 24 -7.826 6.024 -1.619 1.00 0.00 O ATOM 337 CB LYS A 24 -6.748 3.356 -1.586 1.00 0.00 C ATOM 338 CG LYS A 24 -5.389 3.101 -0.957 1.00 0.00 C ATOM 339 CD LYS A 24 -4.598 4.388 -0.796 1.00 0.00 C ATOM 340 CE LYS A 24 -4.814 5.007 0.577 1.00 0.00 C ATOM 341 NZ LYS A 24 -3.589 5.688 1.077 1.00 0.00 N ATOM 0 H LYS A 24 -9.803 4.038 -1.183 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.546 3.495 0.406 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.104 2.435 -2.048 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.638 4.091 -2.383 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.521 2.630 0.017 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.826 2.402 -1.576 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.537 4.185 -0.942 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.896 5.098 -1.567 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.633 5.724 0.527 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.112 4.231 1.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.842 6.621 1.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.153 5.113 1.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.914 5.807 0.295 1.00 0.00 H new ATOM 355 N PHE A 25 -7.808 5.949 0.630 1.00 0.00 N ATOM 356 CA PHE A 25 -7.819 7.398 0.788 1.00 0.00 C ATOM 357 C PHE A 25 -6.431 7.983 0.543 1.00 0.00 C ATOM 358 O PHE A 25 -5.562 7.935 1.415 1.00 0.00 O ATOM 359 CB PHE A 25 -8.304 7.776 2.189 1.00 0.00 C ATOM 360 CG PHE A 25 -9.024 9.094 2.239 1.00 0.00 C ATOM 361 CD1 PHE A 25 -10.295 9.225 1.702 1.00 0.00 C ATOM 362 CD2 PHE A 25 -8.429 10.201 2.821 1.00 0.00 C ATOM 363 CE1 PHE A 25 -10.960 10.436 1.747 1.00 0.00 C ATOM 364 CE2 PHE A 25 -9.089 11.415 2.869 1.00 0.00 C ATOM 365 CZ PHE A 25 -10.356 11.533 2.330 1.00 0.00 C ATOM 0 H PHE A 25 -7.796 5.430 1.508 1.00 0.00 H new ATOM 0 HA PHE A 25 -8.504 7.813 0.049 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -8.968 6.994 2.558 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.448 7.813 2.863 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -10.771 8.371 1.243 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -7.438 10.115 3.242 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.951 10.524 1.327 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -8.615 12.270 3.327 1.00 0.00 H new ATOM 0 HZ PHE A 25 -10.873 12.481 2.365 1.00 0.00 H new ATOM 375 N LEU A 26 -6.229 8.533 -0.649 1.00 0.00 N ATOM 376 CA LEU A 26 -4.947 9.127 -1.011 1.00 0.00 C ATOM 377 C LEU A 26 -5.056 10.645 -1.102 1.00 0.00 C ATOM 378 O LEU A 26 -5.874 11.174 -1.856 1.00 0.00 O ATOM 379 CB LEU A 26 -4.457 8.558 -2.344 1.00 0.00 C ATOM 380 CG LEU A 26 -3.617 9.500 -3.207 1.00 0.00 C ATOM 381 CD1 LEU A 26 -2.222 9.657 -2.624 1.00 0.00 C ATOM 382 CD2 LEU A 26 -3.544 8.989 -4.638 1.00 0.00 C ATOM 0 H LEU A 26 -6.937 8.580 -1.382 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.227 8.880 -0.231 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.869 7.663 -2.140 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.325 8.244 -2.923 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.097 10.479 -3.215 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.639 10.331 -3.252 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.293 10.069 -1.617 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.733 8.684 -2.584 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.942 9.672 -5.238 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.088 7.999 -4.648 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -4.549 8.930 -5.055 1.00 0.00 H new ATOM 394 N TRP A 27 -4.227 11.340 -0.333 1.00 0.00 N ATOM 395 CA TRP A 27 -4.229 12.799 -0.329 1.00 0.00 C ATOM 396 C TRP A 27 -2.825 13.345 -0.093 1.00 0.00 C ATOM 397 O TRP A 27 -1.920 12.609 0.301 1.00 0.00 O ATOM 398 CB TRP A 27 -5.181 13.325 0.746 1.00 0.00 C ATOM 399 CG TRP A 27 -4.800 12.906 2.134 1.00 0.00 C ATOM 400 CD1 TRP A 27 -3.742 12.121 2.491 1.00 0.00 C ATOM 401 CD2 TRP A 27 -5.475 13.250 3.349 1.00 0.00 C ATOM 402 NE1 TRP A 27 -3.718 11.955 3.855 1.00 0.00 N ATOM 403 CE2 TRP A 27 -4.771 12.639 4.404 1.00 0.00 C ATOM 404 CE3 TRP A 27 -6.605 14.016 3.648 1.00 0.00 C ATOM 405 CZ2 TRP A 27 -5.161 12.771 5.734 1.00 0.00 C ATOM 406 CZ3 TRP A 27 -6.991 14.146 4.968 1.00 0.00 C ATOM 407 CH2 TRP A 27 -6.271 13.526 5.998 1.00 0.00 C ATOM 0 H TRP A 27 -3.544 10.918 0.296 1.00 0.00 H new ATOM 0 HA TRP A 27 -4.571 13.140 -1.306 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -5.207 14.414 0.697 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -6.190 12.972 0.532 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -3.028 11.693 1.803 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -3.029 11.411 4.374 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -7.166 14.498 2.861 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -4.607 12.294 6.529 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -7.863 14.736 5.210 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -6.599 13.646 7.020 1.00 0.00 H new ATOM 418 N CYS A 28 -2.650 14.639 -0.336 1.00 0.00 N ATOM 419 CA CYS A 28 -1.355 15.284 -0.150 1.00 0.00 C ATOM 420 C CYS A 28 -1.115 15.607 1.322 1.00 0.00 C ATOM 421 O CYS A 28 -1.978 16.170 1.993 1.00 0.00 O ATOM 422 CB CYS A 28 -1.276 16.565 -0.984 1.00 0.00 C ATOM 423 SG CYS A 28 -2.024 18.020 -0.184 1.00 0.00 S ATOM 0 H CYS A 28 -3.388 15.262 -0.662 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.581 14.593 -0.483 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.230 16.781 -1.201 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.771 16.395 -1.940 1.00 0.00 H new ATOM 0 HG CYS A 28 -1.408 19.095 -0.576 1.00 0.00 H new ATOM 428 N ALA A 29 0.065 15.246 1.815 1.00 0.00 N ATOM 429 CA ALA A 29 0.421 15.499 3.206 1.00 0.00 C ATOM 430 C ALA A 29 0.761 16.969 3.427 1.00 0.00 C ATOM 431 O ALA A 29 1.719 17.294 4.128 1.00 0.00 O ATOM 432 CB ALA A 29 1.589 14.616 3.621 1.00 0.00 C ATOM 0 H ALA A 29 0.790 14.778 1.272 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.442 15.256 3.826 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.844 14.816 4.662 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.310 13.568 3.510 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.450 14.831 2.989 1.00 0.00 H new ATOM 438 N GLN A 30 -0.029 17.851 2.824 1.00 0.00 N ATOM 439 CA GLN A 30 0.191 19.287 2.955 1.00 0.00 C ATOM 440 C GLN A 30 -1.120 20.015 3.231 1.00 0.00 C ATOM 441 O GLN A 30 -1.151 21.004 3.964 1.00 0.00 O ATOM 442 CB GLN A 30 0.840 19.843 1.686 1.00 0.00 C ATOM 443 CG GLN A 30 2.286 19.412 1.504 1.00 0.00 C ATOM 444 CD GLN A 30 3.263 20.337 2.202 1.00 0.00 C ATOM 445 OE1 GLN A 30 3.785 21.277 1.601 1.00 0.00 O ATOM 446 NE2 GLN A 30 3.517 20.075 3.479 1.00 0.00 N ATOM 0 H GLN A 30 -0.826 17.597 2.241 1.00 0.00 H new ATOM 0 HA GLN A 30 0.861 19.451 3.799 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.262 19.520 0.820 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.794 20.932 1.712 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.411 18.400 1.890 1.00 0.00 H new ATOM 0 HG3 GLN A 30 2.520 19.379 0.440 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.062 19.286 3.938 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.167 20.663 4.001 1.00 0.00 H new ATOM 455 N CYS A 31 -2.202 19.521 2.638 1.00 0.00 N ATOM 456 CA CYS A 31 -3.516 20.125 2.819 1.00 0.00 C ATOM 457 C CYS A 31 -4.521 19.097 3.331 1.00 0.00 C ATOM 458 O CYS A 31 -5.576 19.453 3.856 1.00 0.00 O ATOM 459 CB CYS A 31 -4.011 20.725 1.501 1.00 0.00 C ATOM 460 SG CYS A 31 -4.786 19.517 0.379 1.00 0.00 S ATOM 0 H CYS A 31 -2.194 18.704 2.028 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.424 20.919 3.560 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.730 21.514 1.721 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.170 21.193 0.989 1.00 0.00 H new ATOM 0 HG CYS A 31 -3.904 18.633 0.017 1.00 0.00 H new ATOM 465 N SER A 32 -4.186 17.820 3.175 1.00 0.00 N ATOM 466 CA SER A 32 -5.059 16.740 3.618 1.00 0.00 C ATOM 467 C SER A 32 -6.389 16.776 2.871 1.00 0.00 C ATOM 468 O SER A 32 -7.453 16.600 3.465 1.00 0.00 O ATOM 469 CB SER A 32 -5.305 16.840 5.124 1.00 0.00 C ATOM 470 OG SER A 32 -6.420 17.668 5.406 1.00 0.00 O ATOM 0 H SER A 32 -3.315 17.508 2.745 1.00 0.00 H new ATOM 0 HA SER A 32 -4.564 15.793 3.400 1.00 0.00 H new ATOM 0 HB2 SER A 32 -5.474 15.845 5.535 1.00 0.00 H new ATOM 0 HB3 SER A 32 -4.418 17.240 5.615 1.00 0.00 H new ATOM 0 HG SER A 32 -6.231 18.583 5.111 1.00 0.00 H new ATOM 476 N PHE A 33 -6.320 17.007 1.564 1.00 0.00 N ATOM 477 CA PHE A 33 -7.518 17.067 0.734 1.00 0.00 C ATOM 478 C PHE A 33 -8.426 15.871 1.002 1.00 0.00 C ATOM 479 O PHE A 33 -9.548 16.024 1.483 1.00 0.00 O ATOM 480 CB PHE A 33 -7.136 17.111 -0.747 1.00 0.00 C ATOM 481 CG PHE A 33 -8.221 17.660 -1.630 1.00 0.00 C ATOM 482 CD1 PHE A 33 -9.489 17.104 -1.619 1.00 0.00 C ATOM 483 CD2 PHE A 33 -7.971 18.733 -2.470 1.00 0.00 C ATOM 484 CE1 PHE A 33 -10.490 17.607 -2.429 1.00 0.00 C ATOM 485 CE2 PHE A 33 -8.967 19.241 -3.283 1.00 0.00 C ATOM 486 CZ PHE A 33 -10.227 18.677 -3.263 1.00 0.00 C ATOM 0 H PHE A 33 -5.448 17.156 1.057 1.00 0.00 H new ATOM 0 HA PHE A 33 -8.061 17.977 0.989 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -6.240 17.720 -0.865 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -6.883 16.104 -1.079 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -9.699 16.267 -0.970 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -6.987 19.178 -2.490 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -11.475 17.165 -2.410 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -8.760 20.078 -3.933 1.00 0.00 H new ATOM 0 HZ PHE A 33 -11.006 19.072 -3.898 1.00 0.00 H new ATOM 496 N GLY A 34 -7.932 14.677 0.686 1.00 0.00 N ATOM 497 CA GLY A 34 -8.711 13.472 0.898 1.00 0.00 C ATOM 498 C GLY A 34 -9.551 13.104 -0.309 1.00 0.00 C ATOM 499 O GLY A 34 -10.700 13.531 -0.429 1.00 0.00 O ATOM 0 H GLY A 34 -7.006 14.524 0.287 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -8.040 12.646 1.135 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -9.362 13.611 1.761 1.00 0.00 H new ATOM 503 N PHE A 35 -8.977 12.311 -1.208 1.00 0.00 N ATOM 504 CA PHE A 35 -9.679 11.888 -2.414 1.00 0.00 C ATOM 505 C PHE A 35 -9.204 10.511 -2.866 1.00 0.00 C ATOM 506 O PHE A 35 -8.005 10.228 -2.872 1.00 0.00 O ATOM 507 CB PHE A 35 -9.468 12.907 -3.536 1.00 0.00 C ATOM 508 CG PHE A 35 -8.026 13.096 -3.910 1.00 0.00 C ATOM 509 CD1 PHE A 35 -7.414 12.247 -4.818 1.00 0.00 C ATOM 510 CD2 PHE A 35 -7.282 14.124 -3.354 1.00 0.00 C ATOM 511 CE1 PHE A 35 -6.087 12.419 -5.163 1.00 0.00 C ATOM 512 CE2 PHE A 35 -5.954 14.301 -3.695 1.00 0.00 C ATOM 513 CZ PHE A 35 -5.356 13.448 -4.602 1.00 0.00 C ATOM 0 H PHE A 35 -8.027 11.948 -1.124 1.00 0.00 H new ATOM 0 HA PHE A 35 -10.742 11.827 -2.183 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -10.025 12.586 -4.417 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -9.884 13.866 -3.228 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -7.981 11.441 -5.261 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.745 14.795 -2.646 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -5.622 11.749 -5.871 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.385 15.105 -3.253 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.319 13.585 -4.872 1.00 0.00 H new ATOM 523 N ILE A 36 -10.151 9.658 -3.242 1.00 0.00 N ATOM 524 CA ILE A 36 -9.829 8.311 -3.695 1.00 0.00 C ATOM 525 C ILE A 36 -9.137 8.339 -5.054 1.00 0.00 C ATOM 526 O ILE A 36 -9.378 9.231 -5.866 1.00 0.00 O ATOM 527 CB ILE A 36 -11.091 7.433 -3.792 1.00 0.00 C ATOM 528 CG1 ILE A 36 -11.895 7.512 -2.492 1.00 0.00 C ATOM 529 CG2 ILE A 36 -10.712 5.993 -4.101 1.00 0.00 C ATOM 530 CD1 ILE A 36 -11.159 6.958 -1.292 1.00 0.00 C ATOM 0 H ILE A 36 -11.147 9.876 -3.242 1.00 0.00 H new ATOM 0 HA ILE A 36 -9.154 7.882 -2.955 1.00 0.00 H new ATOM 0 HB ILE A 36 -11.714 7.806 -4.605 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -12.157 8.552 -2.299 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -12.830 6.966 -2.619 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -11.614 5.385 -4.166 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -10.178 5.953 -5.050 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -10.071 5.607 -3.308 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -11.788 7.046 -0.406 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -10.920 5.908 -1.464 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -10.237 7.519 -1.140 1.00 0.00 H new ATOM 542 N TYR A 37 -8.278 7.354 -5.294 1.00 0.00 N ATOM 543 CA TYR A 37 -7.551 7.265 -6.554 1.00 0.00 C ATOM 544 C TYR A 37 -7.617 5.851 -7.123 1.00 0.00 C ATOM 545 O TYR A 37 -7.702 5.663 -8.336 1.00 0.00 O ATOM 546 CB TYR A 37 -6.092 7.679 -6.355 1.00 0.00 C ATOM 547 CG TYR A 37 -5.204 6.555 -5.871 1.00 0.00 C ATOM 548 CD1 TYR A 37 -5.497 5.866 -4.700 1.00 0.00 C ATOM 549 CD2 TYR A 37 -4.071 6.182 -6.584 1.00 0.00 C ATOM 550 CE1 TYR A 37 -4.689 4.839 -4.254 1.00 0.00 C ATOM 551 CE2 TYR A 37 -3.258 5.154 -6.146 1.00 0.00 C ATOM 552 CZ TYR A 37 -3.571 4.486 -4.981 1.00 0.00 C ATOM 553 OH TYR A 37 -2.762 3.463 -4.541 1.00 0.00 O ATOM 0 H TYR A 37 -8.069 6.606 -4.632 1.00 0.00 H new ATOM 0 HA TYR A 37 -8.021 7.945 -7.264 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -5.700 8.061 -7.298 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -6.050 8.498 -5.637 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -6.372 6.139 -4.129 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.822 6.704 -7.496 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -4.931 4.315 -3.341 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -2.382 4.875 -6.713 1.00 0.00 H new ATOM 0 HH TYR A 37 -2.019 3.341 -5.168 1.00 0.00 H new ATOM 563 N GLU A 38 -7.577 4.861 -6.236 1.00 0.00 N ATOM 564 CA GLU A 38 -7.632 3.464 -6.650 1.00 0.00 C ATOM 565 C GLU A 38 -6.809 3.238 -7.915 1.00 0.00 C ATOM 566 O GLU A 38 -7.228 2.517 -8.820 1.00 0.00 O ATOM 567 CB GLU A 38 -9.082 3.037 -6.889 1.00 0.00 C ATOM 568 CG GLU A 38 -9.854 2.761 -5.609 1.00 0.00 C ATOM 569 CD GLU A 38 -11.315 2.445 -5.866 1.00 0.00 C ATOM 570 OE1 GLU A 38 -11.603 1.348 -6.388 1.00 0.00 O ATOM 571 OE2 GLU A 38 -12.170 3.297 -5.544 1.00 0.00 O ATOM 0 H GLU A 38 -7.507 5.001 -5.228 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.209 2.858 -5.849 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -9.594 3.818 -7.451 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -9.090 2.141 -7.509 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -9.392 1.925 -5.084 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -9.784 3.628 -4.952 1.00 0.00 H new ATOM 578 N ARG A 39 -5.636 3.860 -7.969 1.00 0.00 N ATOM 579 CA ARG A 39 -4.754 3.729 -9.123 1.00 0.00 C ATOM 580 C ARG A 39 -3.550 2.853 -8.790 1.00 0.00 C ATOM 581 O ARG A 39 -3.204 2.676 -7.622 1.00 0.00 O ATOM 582 CB ARG A 39 -4.282 5.107 -9.590 1.00 0.00 C ATOM 583 CG ARG A 39 -4.038 5.192 -11.088 1.00 0.00 C ATOM 584 CD ARG A 39 -5.343 5.325 -11.858 1.00 0.00 C ATOM 585 NE ARG A 39 -5.136 5.247 -13.302 1.00 0.00 N ATOM 586 CZ ARG A 39 -5.993 5.733 -14.194 1.00 0.00 C ATOM 587 NH1 ARG A 39 -7.107 6.328 -13.792 1.00 0.00 N ATOM 588 NH2 ARG A 39 -5.734 5.624 -15.491 1.00 0.00 N ATOM 0 H ARG A 39 -5.274 4.460 -7.227 1.00 0.00 H new ATOM 0 HA ARG A 39 -5.316 3.254 -9.927 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -5.027 5.851 -9.309 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.362 5.363 -9.065 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -3.397 6.046 -11.306 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -3.506 4.301 -11.422 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -6.029 4.538 -11.547 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -5.815 6.276 -11.610 1.00 0.00 H new ATOM 0 HE ARG A 39 -4.288 4.795 -13.644 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -7.308 6.414 -12.796 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -7.763 6.700 -14.479 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -4.877 5.167 -15.803 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -6.392 5.997 -16.176 1.00 0.00 H new ATOM 602 N GLU A 40 -2.917 2.308 -9.824 1.00 0.00 N ATOM 603 CA GLU A 40 -1.752 1.450 -9.640 1.00 0.00 C ATOM 604 C GLU A 40 -0.468 2.192 -9.996 1.00 0.00 C ATOM 605 O GLU A 40 0.410 1.647 -10.664 1.00 0.00 O ATOM 606 CB GLU A 40 -1.880 0.189 -10.497 1.00 0.00 C ATOM 607 CG GLU A 40 -1.904 0.467 -11.990 1.00 0.00 C ATOM 608 CD GLU A 40 -2.180 -0.777 -12.811 1.00 0.00 C ATOM 609 OE1 GLU A 40 -3.298 -1.324 -12.700 1.00 0.00 O ATOM 610 OE2 GLU A 40 -1.280 -1.204 -13.564 1.00 0.00 O ATOM 0 H GLU A 40 -3.191 2.445 -10.797 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.706 1.164 -8.589 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -1.047 -0.478 -10.274 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -2.793 -0.337 -10.219 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -2.667 1.216 -12.204 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -0.947 0.892 -12.292 1.00 0.00 H new ATOM 617 N GLN A 41 -0.367 3.439 -9.546 1.00 0.00 N ATOM 618 CA GLN A 41 0.809 4.256 -9.818 1.00 0.00 C ATOM 619 C GLN A 41 1.283 4.966 -8.555 1.00 0.00 C ATOM 620 O GLN A 41 0.595 4.963 -7.533 1.00 0.00 O ATOM 621 CB GLN A 41 0.501 5.283 -10.910 1.00 0.00 C ATOM 622 CG GLN A 41 -0.743 6.111 -10.632 1.00 0.00 C ATOM 623 CD GLN A 41 -1.020 7.130 -11.720 1.00 0.00 C ATOM 624 OE1 GLN A 41 -0.517 7.014 -12.838 1.00 0.00 O ATOM 625 NE2 GLN A 41 -1.826 8.135 -11.398 1.00 0.00 N ATOM 0 H GLN A 41 -1.085 3.905 -8.992 1.00 0.00 H new ATOM 0 HA GLN A 41 1.606 3.597 -10.163 1.00 0.00 H new ATOM 0 HB2 GLN A 41 1.355 5.951 -11.020 1.00 0.00 H new ATOM 0 HB3 GLN A 41 0.377 4.764 -11.861 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -1.602 5.447 -10.534 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -0.627 6.626 -9.678 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -2.221 8.192 -10.459 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -2.051 8.850 -12.090 1.00 0.00 H new ATOM 634 N LEU A 42 2.463 5.573 -8.630 1.00 0.00 N ATOM 635 CA LEU A 42 3.030 6.288 -7.492 1.00 0.00 C ATOM 636 C LEU A 42 2.945 7.797 -7.699 1.00 0.00 C ATOM 637 O LEU A 42 3.107 8.572 -6.757 1.00 0.00 O ATOM 638 CB LEU A 42 4.486 5.872 -7.277 1.00 0.00 C ATOM 639 CG LEU A 42 4.710 4.646 -6.390 1.00 0.00 C ATOM 640 CD1 LEU A 42 6.112 4.093 -6.589 1.00 0.00 C ATOM 641 CD2 LEU A 42 4.475 4.996 -4.928 1.00 0.00 C ATOM 0 H LEU A 42 3.045 5.584 -9.467 1.00 0.00 H new ATOM 0 HA LEU A 42 2.450 6.029 -6.606 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.935 5.678 -8.251 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.023 6.714 -6.841 1.00 0.00 H new ATOM 0 HG LEU A 42 3.994 3.876 -6.678 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.253 3.221 -5.950 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.245 3.804 -7.632 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.845 4.857 -6.328 1.00 0.00 H new ATOM 0 HD21 LEU A 42 4.639 4.112 -4.311 1.00 0.00 H new ATOM 0 HD22 LEU A 42 5.167 5.782 -4.626 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.451 5.345 -4.797 1.00 0.00 H new ATOM 653 N GLU A 43 2.689 8.205 -8.938 1.00 0.00 N ATOM 654 CA GLU A 43 2.581 9.621 -9.268 1.00 0.00 C ATOM 655 C GLU A 43 1.177 10.143 -8.977 1.00 0.00 C ATOM 656 O GLU A 43 0.238 9.881 -9.728 1.00 0.00 O ATOM 657 CB GLU A 43 2.929 9.853 -10.740 1.00 0.00 C ATOM 658 CG GLU A 43 3.526 11.222 -11.016 1.00 0.00 C ATOM 659 CD GLU A 43 4.025 11.364 -12.441 1.00 0.00 C ATOM 660 OE1 GLU A 43 4.744 10.457 -12.910 1.00 0.00 O ATOM 661 OE2 GLU A 43 3.697 12.382 -13.086 1.00 0.00 O ATOM 0 H GLU A 43 2.553 7.576 -9.729 1.00 0.00 H new ATOM 0 HA GLU A 43 3.289 10.167 -8.645 1.00 0.00 H new ATOM 0 HB2 GLU A 43 3.634 9.087 -11.063 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.028 9.731 -11.341 1.00 0.00 H new ATOM 0 HG2 GLU A 43 2.776 11.988 -10.820 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.351 11.400 -10.327 1.00 0.00 H new ATOM 668 N ALA A 44 1.042 10.882 -7.881 1.00 0.00 N ATOM 669 CA ALA A 44 -0.246 11.442 -7.491 1.00 0.00 C ATOM 670 C ALA A 44 -0.186 12.964 -7.427 1.00 0.00 C ATOM 671 O ALA A 44 0.734 13.536 -6.841 1.00 0.00 O ATOM 672 CB ALA A 44 -0.685 10.872 -6.150 1.00 0.00 C ATOM 0 H ALA A 44 1.809 11.107 -7.247 1.00 0.00 H new ATOM 0 HA ALA A 44 -0.979 11.165 -8.249 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -1.648 11.299 -5.871 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -0.777 9.789 -6.228 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.055 11.120 -5.389 1.00 0.00 H new ATOM 678 N THR A 45 -1.173 13.617 -8.033 1.00 0.00 N ATOM 679 CA THR A 45 -1.232 15.073 -8.046 1.00 0.00 C ATOM 680 C THR A 45 -2.517 15.578 -7.399 1.00 0.00 C ATOM 681 O THR A 45 -3.594 15.024 -7.620 1.00 0.00 O ATOM 682 CB THR A 45 -1.142 15.626 -9.481 1.00 0.00 C ATOM 683 OG1 THR A 45 0.113 15.264 -10.068 1.00 0.00 O ATOM 684 CG2 THR A 45 -1.293 17.140 -9.488 1.00 0.00 C ATOM 0 H THR A 45 -1.943 13.160 -8.521 1.00 0.00 H new ATOM 0 HA THR A 45 -0.376 15.429 -7.473 1.00 0.00 H new ATOM 0 HB THR A 45 -1.954 15.193 -10.065 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.161 15.618 -10.981 1.00 0.00 H new ATOM 0 HG21 THR A 45 -1.226 17.508 -10.512 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.262 17.411 -9.068 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.500 17.588 -8.889 1.00 0.00 H new ATOM 692 N CYS A 46 -2.396 16.631 -6.599 1.00 0.00 N ATOM 693 CA CYS A 46 -3.548 17.212 -5.919 1.00 0.00 C ATOM 694 C CYS A 46 -4.415 18.001 -6.895 1.00 0.00 C ATOM 695 O CYS A 46 -3.921 18.742 -7.744 1.00 0.00 O ATOM 696 CB CYS A 46 -3.088 18.121 -4.778 1.00 0.00 C ATOM 697 SG CYS A 46 -4.149 18.053 -3.298 1.00 0.00 S ATOM 0 H CYS A 46 -1.511 17.100 -6.405 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.144 16.398 -5.508 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -2.072 17.846 -4.496 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -3.052 19.149 -5.139 1.00 0.00 H new ATOM 0 HG CYS A 46 -3.405 18.019 -2.232 1.00 0.00 H new ATOM 702 N PRO A 47 -5.741 17.838 -6.773 1.00 0.00 N ATOM 703 CA PRO A 47 -6.706 18.527 -7.635 1.00 0.00 C ATOM 704 C PRO A 47 -6.765 20.026 -7.357 1.00 0.00 C ATOM 705 O PRO A 47 -7.428 20.773 -8.075 1.00 0.00 O ATOM 706 CB PRO A 47 -8.038 17.864 -7.277 1.00 0.00 C ATOM 707 CG PRO A 47 -7.849 17.359 -5.888 1.00 0.00 C ATOM 708 CD PRO A 47 -6.401 16.970 -5.783 1.00 0.00 C ATOM 0 HA PRO A 47 -6.443 18.444 -8.689 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.862 18.576 -7.331 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.273 17.052 -7.965 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.101 18.126 -5.156 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -8.498 16.505 -5.691 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -6.012 17.138 -4.779 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.251 15.915 -6.011 1.00 0.00 H new ATOM 716 N GLN A 48 -6.067 20.457 -6.312 1.00 0.00 N ATOM 717 CA GLN A 48 -6.041 21.867 -5.940 1.00 0.00 C ATOM 718 C GLN A 48 -4.608 22.356 -5.760 1.00 0.00 C ATOM 719 O GLN A 48 -4.258 23.457 -6.184 1.00 0.00 O ATOM 720 CB GLN A 48 -6.835 22.091 -4.652 1.00 0.00 C ATOM 721 CG GLN A 48 -6.171 21.501 -3.418 1.00 0.00 C ATOM 722 CD GLN A 48 -5.276 22.495 -2.705 1.00 0.00 C ATOM 723 OE1 GLN A 48 -4.503 23.216 -3.336 1.00 0.00 O ATOM 724 NE2 GLN A 48 -5.375 22.538 -1.381 1.00 0.00 N ATOM 0 H GLN A 48 -5.512 19.851 -5.708 1.00 0.00 H new ATOM 0 HA GLN A 48 -6.502 22.438 -6.746 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -6.975 23.162 -4.503 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -7.827 21.653 -4.765 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -6.940 21.151 -2.729 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -5.582 20.631 -3.708 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -6.029 21.922 -0.898 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -4.797 23.187 -0.847 1.00 0.00 H new ATOM 733 N CYS A 49 -3.781 21.530 -5.127 1.00 0.00 N ATOM 734 CA CYS A 49 -2.385 21.878 -4.889 1.00 0.00 C ATOM 735 C CYS A 49 -1.538 21.605 -6.128 1.00 0.00 C ATOM 736 O CYS A 49 -0.487 22.217 -6.322 1.00 0.00 O ATOM 737 CB CYS A 49 -1.837 21.088 -3.698 1.00 0.00 C ATOM 738 SG CYS A 49 -2.653 21.469 -2.115 1.00 0.00 S ATOM 0 H CYS A 49 -4.054 20.614 -4.770 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.335 22.943 -4.664 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.944 20.023 -3.902 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.770 21.289 -3.602 1.00 0.00 H new ATOM 0 HG CYS A 49 -3.250 20.404 -1.667 1.00 0.00 H new ATOM 743 N HIS A 50 -2.002 20.682 -6.964 1.00 0.00 N ATOM 744 CA HIS A 50 -1.288 20.328 -8.185 1.00 0.00 C ATOM 745 C HIS A 50 0.157 19.944 -7.878 1.00 0.00 C ATOM 746 O HIS A 50 1.062 20.221 -8.664 1.00 0.00 O ATOM 747 CB HIS A 50 -1.319 21.492 -9.175 1.00 0.00 C ATOM 748 CG HIS A 50 -2.700 21.858 -9.627 1.00 0.00 C ATOM 749 ND1 HIS A 50 -2.952 22.536 -10.801 1.00 0.00 N ATOM 750 CD2 HIS A 50 -3.906 21.633 -9.056 1.00 0.00 C ATOM 751 CE1 HIS A 50 -4.255 22.715 -10.931 1.00 0.00 C ATOM 752 NE2 HIS A 50 -4.856 22.176 -9.886 1.00 0.00 N ATOM 0 H HIS A 50 -2.869 20.166 -6.818 1.00 0.00 H new ATOM 0 HA HIS A 50 -1.787 19.468 -8.632 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -0.854 22.363 -8.714 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -0.717 21.233 -10.046 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -4.088 21.122 -8.122 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -4.745 23.217 -11.752 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -5.863 22.165 -9.722 1.00 0.00 H new ATOM 760 N GLN A 51 0.363 19.307 -6.730 1.00 0.00 N ATOM 761 CA GLN A 51 1.698 18.888 -6.319 1.00 0.00 C ATOM 762 C GLN A 51 1.846 17.373 -6.415 1.00 0.00 C ATOM 763 O GLN A 51 0.937 16.625 -6.055 1.00 0.00 O ATOM 764 CB GLN A 51 1.984 19.351 -4.890 1.00 0.00 C ATOM 765 CG GLN A 51 3.415 19.099 -4.443 1.00 0.00 C ATOM 766 CD GLN A 51 3.672 19.557 -3.021 1.00 0.00 C ATOM 767 OE1 GLN A 51 2.890 20.319 -2.451 1.00 0.00 O ATOM 768 NE2 GLN A 51 4.772 19.094 -2.439 1.00 0.00 N ATOM 0 H GLN A 51 -0.376 19.070 -6.069 1.00 0.00 H new ATOM 0 HA GLN A 51 2.420 19.349 -6.993 1.00 0.00 H new ATOM 0 HB2 GLN A 51 1.771 20.417 -4.813 1.00 0.00 H new ATOM 0 HB3 GLN A 51 1.304 18.840 -4.208 1.00 0.00 H new ATOM 0 HG2 GLN A 51 3.634 18.034 -4.523 1.00 0.00 H new ATOM 0 HG3 GLN A 51 4.098 19.617 -5.116 1.00 0.00 H new ATOM 0 HE21 GLN A 51 5.392 18.464 -2.948 1.00 0.00 H new ATOM 0 HE22 GLN A 51 4.997 19.368 -1.483 1.00 0.00 H new ATOM 777 N THR A 52 2.999 16.925 -6.904 1.00 0.00 N ATOM 778 CA THR A 52 3.266 15.500 -7.048 1.00 0.00 C ATOM 779 C THR A 52 3.876 14.923 -5.776 1.00 0.00 C ATOM 780 O THR A 52 5.023 15.217 -5.437 1.00 0.00 O ATOM 781 CB THR A 52 4.213 15.223 -8.231 1.00 0.00 C ATOM 782 OG1 THR A 52 3.755 15.914 -9.398 1.00 0.00 O ATOM 783 CG2 THR A 52 4.298 13.732 -8.519 1.00 0.00 C ATOM 0 H THR A 52 3.763 17.530 -7.207 1.00 0.00 H new ATOM 0 HA THR A 52 2.308 15.017 -7.239 1.00 0.00 H new ATOM 0 HB THR A 52 5.207 15.582 -7.963 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.364 15.734 -10.145 1.00 0.00 H new ATOM 0 HG21 THR A 52 4.972 13.561 -9.358 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.676 13.212 -7.638 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.307 13.352 -8.767 1.00 0.00 H new ATOM 791 N PHE A 53 3.104 14.099 -5.076 1.00 0.00 N ATOM 792 CA PHE A 53 3.570 13.481 -3.840 1.00 0.00 C ATOM 793 C PHE A 53 3.354 11.971 -3.873 1.00 0.00 C ATOM 794 O PHE A 53 2.381 11.483 -4.449 1.00 0.00 O ATOM 795 CB PHE A 53 2.842 14.085 -2.637 1.00 0.00 C ATOM 796 CG PHE A 53 1.406 13.658 -2.528 1.00 0.00 C ATOM 797 CD1 PHE A 53 0.418 14.321 -3.238 1.00 0.00 C ATOM 798 CD2 PHE A 53 1.045 12.595 -1.717 1.00 0.00 C ATOM 799 CE1 PHE A 53 -0.905 13.931 -3.140 1.00 0.00 C ATOM 800 CE2 PHE A 53 -0.276 12.200 -1.615 1.00 0.00 C ATOM 801 CZ PHE A 53 -1.251 12.868 -2.328 1.00 0.00 C ATOM 0 H PHE A 53 2.153 13.844 -5.343 1.00 0.00 H new ATOM 0 HA PHE A 53 4.638 13.676 -3.745 1.00 0.00 H new ATOM 0 HB2 PHE A 53 3.367 13.801 -1.725 1.00 0.00 H new ATOM 0 HB3 PHE A 53 2.885 15.172 -2.705 1.00 0.00 H new ATOM 0 HD1 PHE A 53 0.684 15.152 -3.875 1.00 0.00 H new ATOM 0 HD2 PHE A 53 1.804 12.068 -1.158 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.667 14.456 -3.697 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -0.545 11.370 -0.978 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.283 12.560 -2.251 1.00 0.00 H new ATOM 811 N CYS A 54 4.270 11.235 -3.252 1.00 0.00 N ATOM 812 CA CYS A 54 4.183 9.780 -3.210 1.00 0.00 C ATOM 813 C CYS A 54 2.876 9.332 -2.562 1.00 0.00 C ATOM 814 O CYS A 54 2.348 10.002 -1.674 1.00 0.00 O ATOM 815 CB CYS A 54 5.371 9.199 -2.440 1.00 0.00 C ATOM 816 SG CYS A 54 5.569 7.398 -2.627 1.00 0.00 S ATOM 0 H CYS A 54 5.081 11.623 -2.771 1.00 0.00 H new ATOM 0 HA CYS A 54 4.206 9.410 -4.235 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.284 9.691 -2.776 1.00 0.00 H new ATOM 0 HB3 CYS A 54 5.254 9.433 -1.382 1.00 0.00 H new ATOM 0 HG CYS A 54 6.834 7.104 -2.680 1.00 0.00 H new ATOM 821 N VAL A 55 2.358 8.194 -3.014 1.00 0.00 N ATOM 822 CA VAL A 55 1.113 7.655 -2.479 1.00 0.00 C ATOM 823 C VAL A 55 1.383 6.681 -1.337 1.00 0.00 C ATOM 824 O VAL A 55 0.459 6.242 -0.651 1.00 0.00 O ATOM 825 CB VAL A 55 0.298 6.936 -3.570 1.00 0.00 C ATOM 826 CG1 VAL A 55 0.056 7.861 -4.753 1.00 0.00 C ATOM 827 CG2 VAL A 55 1.007 5.664 -4.013 1.00 0.00 C ATOM 0 H VAL A 55 2.781 7.628 -3.749 1.00 0.00 H new ATOM 0 HA VAL A 55 0.537 8.501 -2.104 1.00 0.00 H new ATOM 0 HB VAL A 55 -0.670 6.659 -3.153 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.521 7.335 -5.514 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.497 8.740 -4.421 1.00 0.00 H new ATOM 0 HG13 VAL A 55 1.012 8.172 -5.174 1.00 0.00 H new ATOM 0 HG21 VAL A 55 0.417 5.168 -4.784 1.00 0.00 H new ATOM 0 HG22 VAL A 55 1.989 5.915 -4.413 1.00 0.00 H new ATOM 0 HG23 VAL A 55 1.123 4.996 -3.160 1.00 0.00 H new ATOM 837 N ARG A 56 2.654 6.349 -1.137 1.00 0.00 N ATOM 838 CA ARG A 56 3.045 5.427 -0.078 1.00 0.00 C ATOM 839 C ARG A 56 3.562 6.186 1.141 1.00 0.00 C ATOM 840 O ARG A 56 2.897 6.248 2.175 1.00 0.00 O ATOM 841 CB ARG A 56 4.118 4.461 -0.584 1.00 0.00 C ATOM 842 CG ARG A 56 3.573 3.359 -1.478 1.00 0.00 C ATOM 843 CD ARG A 56 4.690 2.491 -2.036 1.00 0.00 C ATOM 844 NE ARG A 56 4.174 1.335 -2.763 1.00 0.00 N ATOM 845 CZ ARG A 56 4.866 0.216 -2.951 1.00 0.00 C ATOM 846 NH1 ARG A 56 6.096 0.105 -2.469 1.00 0.00 N ATOM 847 NH2 ARG A 56 4.327 -0.793 -3.623 1.00 0.00 N ATOM 0 H ARG A 56 3.431 6.705 -1.695 1.00 0.00 H new ATOM 0 HA ARG A 56 2.164 4.858 0.217 1.00 0.00 H new ATOM 0 HB2 ARG A 56 4.872 5.024 -1.134 1.00 0.00 H new ATOM 0 HB3 ARG A 56 4.620 4.008 0.271 1.00 0.00 H new ATOM 0 HG2 ARG A 56 2.878 2.740 -0.911 1.00 0.00 H new ATOM 0 HG3 ARG A 56 3.009 3.801 -2.300 1.00 0.00 H new ATOM 0 HD2 ARG A 56 5.315 3.088 -2.701 1.00 0.00 H new ATOM 0 HD3 ARG A 56 5.327 2.151 -1.219 1.00 0.00 H new ATOM 0 HE ARG A 56 3.231 1.389 -3.148 1.00 0.00 H new ATOM 0 HH11 ARG A 56 6.513 0.879 -1.953 1.00 0.00 H new ATOM 0 HH12 ARG A 56 6.625 -0.755 -2.615 1.00 0.00 H new ATOM 0 HH21 ARG A 56 3.381 -0.710 -3.996 1.00 0.00 H new ATOM 0 HH22 ARG A 56 4.859 -1.652 -3.767 1.00 0.00 H new ATOM 861 N CYS A 57 4.752 6.762 1.011 1.00 0.00 N ATOM 862 CA CYS A 57 5.360 7.516 2.100 1.00 0.00 C ATOM 863 C CYS A 57 4.665 8.863 2.284 1.00 0.00 C ATOM 864 O CYS A 57 4.832 9.526 3.308 1.00 0.00 O ATOM 865 CB CYS A 57 6.851 7.732 1.829 1.00 0.00 C ATOM 866 SG CYS A 57 7.218 8.377 0.166 1.00 0.00 S ATOM 0 H CYS A 57 5.315 6.721 0.161 1.00 0.00 H new ATOM 0 HA CYS A 57 5.244 6.939 3.017 1.00 0.00 H new ATOM 0 HB2 CYS A 57 7.248 8.424 2.571 1.00 0.00 H new ATOM 0 HB3 CYS A 57 7.375 6.786 1.964 1.00 0.00 H new ATOM 0 HG CYS A 57 6.651 7.622 -0.727 1.00 0.00 H new ATOM 871 N LYS A 58 3.886 9.260 1.284 1.00 0.00 N ATOM 872 CA LYS A 58 3.163 10.526 1.334 1.00 0.00 C ATOM 873 C LYS A 58 4.129 11.698 1.477 1.00 0.00 C ATOM 874 O LYS A 58 3.874 12.635 2.235 1.00 0.00 O ATOM 875 CB LYS A 58 2.170 10.524 2.498 1.00 0.00 C ATOM 876 CG LYS A 58 1.044 9.518 2.336 1.00 0.00 C ATOM 877 CD LYS A 58 0.098 9.916 1.215 1.00 0.00 C ATOM 878 CE LYS A 58 -1.302 9.370 1.447 1.00 0.00 C ATOM 879 NZ LYS A 58 -1.282 7.921 1.791 1.00 0.00 N ATOM 0 H LYS A 58 3.739 8.724 0.429 1.00 0.00 H new ATOM 0 HA LYS A 58 2.616 10.641 0.398 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.707 10.310 3.422 1.00 0.00 H new ATOM 0 HB3 LYS A 58 1.743 11.521 2.602 1.00 0.00 H new ATOM 0 HG2 LYS A 58 1.462 8.533 2.128 1.00 0.00 H new ATOM 0 HG3 LYS A 58 0.489 9.438 3.271 1.00 0.00 H new ATOM 0 HD2 LYS A 58 0.058 11.003 1.140 1.00 0.00 H new ATOM 0 HD3 LYS A 58 0.482 9.545 0.265 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -1.781 9.928 2.252 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -1.904 9.522 0.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -2.257 7.579 1.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -0.818 7.389 1.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.757 7.782 2.678 1.00 0.00 H new ATOM 893 N ARG A 59 5.235 11.641 0.744 1.00 0.00 N ATOM 894 CA ARG A 59 6.238 12.698 0.789 1.00 0.00 C ATOM 895 C ARG A 59 6.456 13.301 -0.596 1.00 0.00 C ATOM 896 O ARG A 59 6.031 12.735 -1.602 1.00 0.00 O ATOM 897 CB ARG A 59 7.560 12.153 1.334 1.00 0.00 C ATOM 898 CG ARG A 59 8.485 11.612 0.257 1.00 0.00 C ATOM 899 CD ARG A 59 9.768 11.054 0.853 1.00 0.00 C ATOM 900 NE ARG A 59 10.811 12.072 0.957 1.00 0.00 N ATOM 901 CZ ARG A 59 11.811 12.013 1.829 1.00 0.00 C ATOM 902 NH1 ARG A 59 11.905 10.990 2.667 1.00 0.00 N ATOM 903 NH2 ARG A 59 12.722 12.977 1.862 1.00 0.00 N ATOM 0 H ARG A 59 5.460 10.873 0.111 1.00 0.00 H new ATOM 0 HA ARG A 59 5.874 13.481 1.454 1.00 0.00 H new ATOM 0 HB2 ARG A 59 8.074 12.946 1.878 1.00 0.00 H new ATOM 0 HB3 ARG A 59 7.348 11.360 2.051 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.973 10.830 -0.304 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.726 12.406 -0.450 1.00 0.00 H new ATOM 0 HD2 ARG A 59 9.561 10.645 1.842 1.00 0.00 H new ATOM 0 HD3 ARG A 59 10.126 10.230 0.236 1.00 0.00 H new ATOM 0 HE ARG A 59 10.769 12.872 0.325 1.00 0.00 H new ATOM 0 HH11 ARG A 59 11.208 10.245 2.643 1.00 0.00 H new ATOM 0 HH12 ARG A 59 12.674 10.947 3.336 1.00 0.00 H new ATOM 0 HH21 ARG A 59 12.655 13.765 1.217 1.00 0.00 H new ATOM 0 HH22 ARG A 59 13.490 12.931 2.532 1.00 0.00 H new ATOM 917 N GLN A 60 7.120 14.451 -0.637 1.00 0.00 N ATOM 918 CA GLN A 60 7.393 15.130 -1.898 1.00 0.00 C ATOM 919 C GLN A 60 8.050 14.183 -2.896 1.00 0.00 C ATOM 920 O GLN A 60 9.188 13.753 -2.702 1.00 0.00 O ATOM 921 CB GLN A 60 8.291 16.346 -1.663 1.00 0.00 C ATOM 922 CG GLN A 60 8.106 17.448 -2.694 1.00 0.00 C ATOM 923 CD GLN A 60 8.873 18.708 -2.344 1.00 0.00 C ATOM 924 OE1 GLN A 60 8.408 19.533 -1.557 1.00 0.00 O ATOM 925 NE2 GLN A 60 10.054 18.864 -2.930 1.00 0.00 N ATOM 0 H GLN A 60 7.479 14.932 0.188 1.00 0.00 H new ATOM 0 HA GLN A 60 6.443 15.464 -2.314 1.00 0.00 H new ATOM 0 HB2 GLN A 60 8.089 16.750 -0.671 1.00 0.00 H new ATOM 0 HB3 GLN A 60 9.333 16.025 -1.670 1.00 0.00 H new ATOM 0 HG2 GLN A 60 8.433 17.087 -3.669 1.00 0.00 H new ATOM 0 HG3 GLN A 60 7.046 17.685 -2.781 1.00 0.00 H new ATOM 0 HE21 GLN A 60 10.401 18.155 -3.576 1.00 0.00 H new ATOM 0 HE22 GLN A 60 10.615 19.693 -2.734 1.00 0.00 H new ATOM 934 N TRP A 61 7.328 13.861 -3.962 1.00 0.00 N ATOM 935 CA TRP A 61 7.842 12.963 -4.991 1.00 0.00 C ATOM 936 C TRP A 61 9.163 13.476 -5.551 1.00 0.00 C ATOM 937 O TRP A 61 9.482 14.659 -5.427 1.00 0.00 O ATOM 938 CB TRP A 61 6.820 12.809 -6.119 1.00 0.00 C ATOM 939 CG TRP A 61 7.206 11.774 -7.132 1.00 0.00 C ATOM 940 CD1 TRP A 61 7.609 11.997 -8.418 1.00 0.00 C ATOM 941 CD2 TRP A 61 7.223 10.355 -6.944 1.00 0.00 C ATOM 942 NE1 TRP A 61 7.875 10.801 -9.041 1.00 0.00 N ATOM 943 CE2 TRP A 61 7.647 9.779 -8.158 1.00 0.00 C ATOM 944 CE3 TRP A 61 6.923 9.515 -5.868 1.00 0.00 C ATOM 945 CZ2 TRP A 61 7.777 8.403 -8.323 1.00 0.00 C ATOM 946 CZ3 TRP A 61 7.052 8.149 -6.034 1.00 0.00 C ATOM 947 CH2 TRP A 61 7.476 7.604 -7.253 1.00 0.00 C ATOM 0 H TRP A 61 6.385 14.208 -4.137 1.00 0.00 H new ATOM 0 HA TRP A 61 8.017 11.989 -4.534 1.00 0.00 H new ATOM 0 HB2 TRP A 61 5.853 12.545 -5.690 1.00 0.00 H new ATOM 0 HB3 TRP A 61 6.695 13.769 -6.620 1.00 0.00 H new ATOM 0 HD1 TRP A 61 7.705 12.970 -8.878 1.00 0.00 H new ATOM 0 HE1 TRP A 61 8.191 10.692 -10.005 1.00 0.00 H new ATOM 0 HE3 TRP A 61 6.596 9.926 -4.924 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 8.104 7.981 -9.262 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 6.822 7.490 -5.210 1.00 0.00 H new ATOM 0 HH2 TRP A 61 7.567 6.532 -7.350 1.00 0.00 H new ATOM 958 N GLU A 62 9.928 12.581 -6.167 1.00 0.00 N ATOM 959 CA GLU A 62 11.216 12.945 -6.745 1.00 0.00 C ATOM 960 C GLU A 62 11.575 12.018 -7.903 1.00 0.00 C ATOM 961 O GLU A 62 11.359 10.808 -7.831 1.00 0.00 O ATOM 962 CB GLU A 62 12.312 12.896 -5.679 1.00 0.00 C ATOM 963 CG GLU A 62 13.667 13.372 -6.175 1.00 0.00 C ATOM 964 CD GLU A 62 13.859 14.866 -6.003 1.00 0.00 C ATOM 965 OE1 GLU A 62 14.052 15.311 -4.853 1.00 0.00 O ATOM 966 OE2 GLU A 62 13.817 15.590 -7.020 1.00 0.00 O ATOM 0 H GLU A 62 9.678 11.598 -6.279 1.00 0.00 H new ATOM 0 HA GLU A 62 11.138 13.963 -7.128 1.00 0.00 H new ATOM 0 HB2 GLU A 62 12.009 13.510 -4.831 1.00 0.00 H new ATOM 0 HB3 GLU A 62 12.407 11.873 -5.315 1.00 0.00 H new ATOM 0 HG2 GLU A 62 14.453 12.844 -5.636 1.00 0.00 H new ATOM 0 HG3 GLU A 62 13.775 13.114 -7.229 1.00 0.00 H new ATOM 973 N GLU A 63 12.124 12.594 -8.968 1.00 0.00 N ATOM 974 CA GLU A 63 12.511 11.819 -10.140 1.00 0.00 C ATOM 975 C GLU A 63 13.307 10.582 -9.736 1.00 0.00 C ATOM 976 O GLU A 63 13.179 9.522 -10.349 1.00 0.00 O ATOM 977 CB GLU A 63 13.337 12.680 -11.098 1.00 0.00 C ATOM 978 CG GLU A 63 12.569 13.857 -11.676 1.00 0.00 C ATOM 979 CD GLU A 63 12.677 15.103 -10.819 1.00 0.00 C ATOM 980 OE1 GLU A 63 13.804 15.438 -10.398 1.00 0.00 O ATOM 981 OE2 GLU A 63 11.635 15.743 -10.569 1.00 0.00 O ATOM 0 H GLU A 63 12.310 13.594 -9.043 1.00 0.00 H new ATOM 0 HA GLU A 63 11.602 11.495 -10.646 1.00 0.00 H new ATOM 0 HB2 GLU A 63 14.215 13.054 -10.572 1.00 0.00 H new ATOM 0 HB3 GLU A 63 13.697 12.055 -11.916 1.00 0.00 H new ATOM 0 HG2 GLU A 63 12.944 14.075 -12.676 1.00 0.00 H new ATOM 0 HG3 GLU A 63 11.519 13.584 -11.782 1.00 0.00 H new ATOM 988 N GLN A 64 14.129 10.726 -8.701 1.00 0.00 N ATOM 989 CA GLN A 64 14.947 9.621 -8.216 1.00 0.00 C ATOM 990 C GLN A 64 14.078 8.535 -7.590 1.00 0.00 C ATOM 991 O GLN A 64 14.407 7.350 -7.652 1.00 0.00 O ATOM 992 CB GLN A 64 15.969 10.125 -7.196 1.00 0.00 C ATOM 993 CG GLN A 64 16.789 11.306 -7.689 1.00 0.00 C ATOM 994 CD GLN A 64 17.665 10.954 -8.875 1.00 0.00 C ATOM 995 OE1 GLN A 64 18.216 9.856 -8.950 1.00 0.00 O ATOM 996 NE2 GLN A 64 17.798 11.888 -9.810 1.00 0.00 N ATOM 0 H GLN A 64 14.246 11.597 -8.183 1.00 0.00 H new ATOM 0 HA GLN A 64 15.476 9.192 -9.067 1.00 0.00 H new ATOM 0 HB2 GLN A 64 15.447 10.411 -6.283 1.00 0.00 H new ATOM 0 HB3 GLN A 64 16.643 9.309 -6.936 1.00 0.00 H new ATOM 0 HG2 GLN A 64 16.118 12.119 -7.967 1.00 0.00 H new ATOM 0 HG3 GLN A 64 17.415 11.673 -6.876 1.00 0.00 H new ATOM 0 HE21 GLN A 64 17.323 12.785 -9.707 1.00 0.00 H new ATOM 0 HE22 GLN A 64 18.375 11.709 -10.631 1.00 0.00 H new ATOM 1005 N HIS A 65 12.968 8.947 -6.986 1.00 0.00 N ATOM 1006 CA HIS A 65 12.051 8.009 -6.348 1.00 0.00 C ATOM 1007 C HIS A 65 11.427 7.073 -7.379 1.00 0.00 C ATOM 1008 O HIS A 65 11.146 5.911 -7.086 1.00 0.00 O ATOM 1009 CB HIS A 65 10.954 8.765 -5.599 1.00 0.00 C ATOM 1010 CG HIS A 65 10.311 7.964 -4.509 1.00 0.00 C ATOM 1011 ND1 HIS A 65 10.196 6.590 -4.553 1.00 0.00 N ATOM 1012 CD2 HIS A 65 9.748 8.349 -3.340 1.00 0.00 C ATOM 1013 CE1 HIS A 65 9.588 6.166 -3.459 1.00 0.00 C ATOM 1014 NE2 HIS A 65 9.306 7.214 -2.707 1.00 0.00 N ATOM 0 H HIS A 65 12.682 9.924 -6.925 1.00 0.00 H new ATOM 0 HA HIS A 65 12.620 7.410 -5.637 1.00 0.00 H new ATOM 0 HB2 HIS A 65 11.378 9.673 -5.170 1.00 0.00 H new ATOM 0 HB3 HIS A 65 10.188 9.076 -6.310 1.00 0.00 H new ATOM 0 HD1 HIS A 65 10.528 5.994 -5.311 1.00 0.00 H new ATOM 0 HD2 HIS A 65 9.662 9.361 -2.973 1.00 0.00 H new ATOM 0 HE1 HIS A 65 9.361 5.137 -3.221 1.00 0.00 H new ATOM 1022 N ARG A 66 11.214 7.587 -8.585 1.00 0.00 N ATOM 1023 CA ARG A 66 10.622 6.797 -9.658 1.00 0.00 C ATOM 1024 C ARG A 66 11.304 5.438 -9.773 1.00 0.00 C ATOM 1025 O ARG A 66 10.667 4.397 -9.620 1.00 0.00 O ATOM 1026 CB ARG A 66 10.725 7.546 -10.988 1.00 0.00 C ATOM 1027 CG ARG A 66 9.721 8.678 -11.130 1.00 0.00 C ATOM 1028 CD ARG A 66 8.429 8.199 -11.772 1.00 0.00 C ATOM 1029 NE ARG A 66 8.644 7.700 -13.128 1.00 0.00 N ATOM 1030 CZ ARG A 66 7.685 7.627 -14.045 1.00 0.00 C ATOM 1031 NH1 ARG A 66 6.453 8.020 -13.753 1.00 0.00 N ATOM 1032 NH2 ARG A 66 7.959 7.161 -15.257 1.00 0.00 N ATOM 0 H ARG A 66 11.442 8.547 -8.844 1.00 0.00 H new ATOM 0 HA ARG A 66 9.571 6.637 -9.419 1.00 0.00 H new ATOM 0 HB2 ARG A 66 11.732 7.950 -11.090 1.00 0.00 H new ATOM 0 HB3 ARG A 66 10.581 6.839 -11.805 1.00 0.00 H new ATOM 0 HG2 ARG A 66 9.506 9.100 -10.148 1.00 0.00 H new ATOM 0 HG3 ARG A 66 10.154 9.476 -11.733 1.00 0.00 H new ATOM 0 HD2 ARG A 66 7.991 7.410 -11.161 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.711 9.019 -11.797 1.00 0.00 H new ATOM 0 HE ARG A 66 9.581 7.391 -13.385 1.00 0.00 H new ATOM 0 HH11 ARG A 66 6.239 8.379 -12.823 1.00 0.00 H new ATOM 0 HH12 ARG A 66 5.719 7.963 -14.459 1.00 0.00 H new ATOM 0 HH21 ARG A 66 8.906 6.859 -15.485 1.00 0.00 H new ATOM 0 HH22 ARG A 66 7.223 7.105 -15.960 1.00 0.00 H new ATOM 1046 N GLY A 67 12.606 5.456 -10.046 1.00 0.00 N ATOM 1047 CA GLY A 67 13.353 4.219 -10.178 1.00 0.00 C ATOM 1048 C GLY A 67 13.750 3.635 -8.836 1.00 0.00 C ATOM 1049 O GLY A 67 14.655 2.804 -8.756 1.00 0.00 O ATOM 0 H GLY A 67 13.156 6.305 -10.178 1.00 0.00 H new ATOM 0 HA2 GLY A 67 12.752 3.492 -10.724 1.00 0.00 H new ATOM 0 HA3 GLY A 67 14.249 4.401 -10.771 1.00 0.00 H new ATOM 1053 N ARG A 68 13.073 4.072 -7.779 1.00 0.00 N ATOM 1054 CA ARG A 68 13.362 3.590 -6.434 1.00 0.00 C ATOM 1055 C ARG A 68 12.083 3.482 -5.609 1.00 0.00 C ATOM 1056 O ARG A 68 10.984 3.704 -6.117 1.00 0.00 O ATOM 1057 CB ARG A 68 14.355 4.522 -5.737 1.00 0.00 C ATOM 1058 CG ARG A 68 15.690 4.635 -6.454 1.00 0.00 C ATOM 1059 CD ARG A 68 16.497 5.820 -5.946 1.00 0.00 C ATOM 1060 NE ARG A 68 17.819 5.886 -6.562 1.00 0.00 N ATOM 1061 CZ ARG A 68 18.056 6.463 -7.735 1.00 0.00 C ATOM 1062 NH1 ARG A 68 17.063 7.021 -8.415 1.00 0.00 N ATOM 1063 NH2 ARG A 68 19.287 6.483 -8.230 1.00 0.00 N ATOM 0 H ARG A 68 12.321 4.759 -7.828 1.00 0.00 H new ATOM 0 HA ARG A 68 13.804 2.597 -6.518 1.00 0.00 H new ATOM 0 HB2 ARG A 68 13.912 5.514 -5.654 1.00 0.00 H new ATOM 0 HB3 ARG A 68 14.526 4.163 -4.722 1.00 0.00 H new ATOM 0 HG2 ARG A 68 16.260 3.717 -6.311 1.00 0.00 H new ATOM 0 HG3 ARG A 68 15.521 4.741 -7.526 1.00 0.00 H new ATOM 0 HD2 ARG A 68 15.955 6.743 -6.152 1.00 0.00 H new ATOM 0 HD3 ARG A 68 16.605 5.748 -4.864 1.00 0.00 H new ATOM 0 HE ARG A 68 18.604 5.466 -6.064 1.00 0.00 H new ATOM 0 HH11 ARG A 68 16.116 7.008 -8.037 1.00 0.00 H new ATOM 0 HH12 ARG A 68 17.247 7.464 -9.315 1.00 0.00 H new ATOM 0 HH21 ARG A 68 20.053 6.055 -7.710 1.00 0.00 H new ATOM 0 HH22 ARG A 68 19.467 6.926 -9.131 1.00 0.00 H new ATOM 1077 N SER A 69 12.235 3.140 -4.333 1.00 0.00 N ATOM 1078 CA SER A 69 11.093 2.999 -3.438 1.00 0.00 C ATOM 1079 C SER A 69 11.186 3.985 -2.278 1.00 0.00 C ATOM 1080 O SER A 69 12.136 4.763 -2.184 1.00 0.00 O ATOM 1081 CB SER A 69 11.013 1.569 -2.901 1.00 0.00 C ATOM 1082 OG SER A 69 12.169 1.240 -2.150 1.00 0.00 O ATOM 0 H SER A 69 13.138 2.956 -3.896 1.00 0.00 H new ATOM 0 HA SER A 69 10.189 3.218 -4.006 1.00 0.00 H new ATOM 0 HB2 SER A 69 10.127 1.461 -2.276 1.00 0.00 H new ATOM 0 HB3 SER A 69 10.904 0.871 -3.731 1.00 0.00 H new ATOM 0 HG SER A 69 12.092 0.322 -1.817 1.00 0.00 H new ATOM 1088 N CYS A 70 10.193 3.948 -1.397 1.00 0.00 N ATOM 1089 CA CYS A 70 10.160 4.837 -0.242 1.00 0.00 C ATOM 1090 C CYS A 70 11.396 4.641 0.631 1.00 0.00 C ATOM 1091 O CYS A 70 11.872 5.579 1.269 1.00 0.00 O ATOM 1092 CB CYS A 70 8.895 4.591 0.582 1.00 0.00 C ATOM 1093 SG CYS A 70 7.357 4.599 -0.395 1.00 0.00 S ATOM 0 H CYS A 70 9.399 3.311 -1.461 1.00 0.00 H new ATOM 0 HA CYS A 70 10.154 5.864 -0.606 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.986 3.630 1.089 1.00 0.00 H new ATOM 0 HB3 CYS A 70 8.825 5.355 1.357 1.00 0.00 H new ATOM 0 HG CYS A 70 7.104 3.395 -0.816 1.00 0.00 H new ATOM 1098 N GLU A 71 11.909 3.415 0.653 1.00 0.00 N ATOM 1099 CA GLU A 71 13.089 3.095 1.449 1.00 0.00 C ATOM 1100 C GLU A 71 14.365 3.494 0.713 1.00 0.00 C ATOM 1101 O GLU A 71 15.116 4.354 1.173 1.00 0.00 O ATOM 1102 CB GLU A 71 13.121 1.601 1.776 1.00 0.00 C ATOM 1103 CG GLU A 71 14.306 1.192 2.635 1.00 0.00 C ATOM 1104 CD GLU A 71 14.007 -0.012 3.508 1.00 0.00 C ATOM 1105 OE1 GLU A 71 13.646 -1.071 2.954 1.00 0.00 O ATOM 1106 OE2 GLU A 71 14.133 0.107 4.744 1.00 0.00 O ATOM 0 H GLU A 71 11.527 2.627 0.129 1.00 0.00 H new ATOM 0 HA GLU A 71 13.034 3.661 2.379 1.00 0.00 H new ATOM 0 HB2 GLU A 71 12.199 1.330 2.291 1.00 0.00 H new ATOM 0 HB3 GLU A 71 13.145 1.034 0.845 1.00 0.00 H new ATOM 0 HG2 GLU A 71 15.156 0.967 1.991 1.00 0.00 H new ATOM 0 HG3 GLU A 71 14.598 2.031 3.267 1.00 0.00 H new ATOM 1113 N ASP A 72 14.603 2.862 -0.431 1.00 0.00 N ATOM 1114 CA ASP A 72 15.788 3.150 -1.231 1.00 0.00 C ATOM 1115 C ASP A 72 15.876 4.638 -1.555 1.00 0.00 C ATOM 1116 O ASP A 72 16.961 5.221 -1.554 1.00 0.00 O ATOM 1117 CB ASP A 72 15.765 2.335 -2.525 1.00 0.00 C ATOM 1118 CG ASP A 72 16.304 0.930 -2.334 1.00 0.00 C ATOM 1119 OD1 ASP A 72 16.243 0.422 -1.195 1.00 0.00 O ATOM 1120 OD2 ASP A 72 16.784 0.340 -3.324 1.00 0.00 O ATOM 0 H ASP A 72 13.991 2.147 -0.825 1.00 0.00 H new ATOM 0 HA ASP A 72 16.666 2.870 -0.649 1.00 0.00 H new ATOM 0 HB2 ASP A 72 14.743 2.281 -2.899 1.00 0.00 H new ATOM 0 HB3 ASP A 72 16.356 2.848 -3.284 1.00 0.00 H new ATOM 1125 N PHE A 73 14.728 5.248 -1.831 1.00 0.00 N ATOM 1126 CA PHE A 73 14.676 6.668 -2.158 1.00 0.00 C ATOM 1127 C PHE A 73 15.349 7.501 -1.072 1.00 0.00 C ATOM 1128 O PHE A 73 16.234 8.309 -1.354 1.00 0.00 O ATOM 1129 CB PHE A 73 13.225 7.119 -2.338 1.00 0.00 C ATOM 1130 CG PHE A 73 13.078 8.601 -2.532 1.00 0.00 C ATOM 1131 CD1 PHE A 73 13.761 9.252 -3.547 1.00 0.00 C ATOM 1132 CD2 PHE A 73 12.256 9.343 -1.699 1.00 0.00 C ATOM 1133 CE1 PHE A 73 13.627 10.616 -3.726 1.00 0.00 C ATOM 1134 CE2 PHE A 73 12.118 10.708 -1.875 1.00 0.00 C ATOM 1135 CZ PHE A 73 12.804 11.344 -2.890 1.00 0.00 C ATOM 0 H PHE A 73 13.821 4.781 -1.835 1.00 0.00 H new ATOM 0 HA PHE A 73 15.215 6.820 -3.093 1.00 0.00 H new ATOM 0 HB2 PHE A 73 12.797 6.604 -3.198 1.00 0.00 H new ATOM 0 HB3 PHE A 73 12.648 6.816 -1.465 1.00 0.00 H new ATOM 0 HD1 PHE A 73 14.405 8.688 -4.205 1.00 0.00 H new ATOM 0 HD2 PHE A 73 11.717 8.850 -0.903 1.00 0.00 H new ATOM 0 HE1 PHE A 73 14.166 11.112 -4.520 1.00 0.00 H new ATOM 0 HE2 PHE A 73 11.474 11.275 -1.219 1.00 0.00 H new ATOM 0 HZ PHE A 73 12.697 12.410 -3.030 1.00 0.00 H new ATOM 1145 N GLN A 74 14.922 7.299 0.170 1.00 0.00 N ATOM 1146 CA GLN A 74 15.481 8.033 1.299 1.00 0.00 C ATOM 1147 C GLN A 74 17.001 7.907 1.331 1.00 0.00 C ATOM 1148 O GLN A 74 17.714 8.904 1.436 1.00 0.00 O ATOM 1149 CB GLN A 74 14.888 7.521 2.613 1.00 0.00 C ATOM 1150 CG GLN A 74 15.558 8.098 3.849 1.00 0.00 C ATOM 1151 CD GLN A 74 14.659 8.064 5.069 1.00 0.00 C ATOM 1152 OE1 GLN A 74 13.693 8.821 5.165 1.00 0.00 O ATOM 1153 NE2 GLN A 74 14.972 7.182 6.011 1.00 0.00 N ATOM 0 H GLN A 74 14.191 6.633 0.420 1.00 0.00 H new ATOM 0 HA GLN A 74 15.223 9.085 1.178 1.00 0.00 H new ATOM 0 HB2 GLN A 74 13.825 7.762 2.640 1.00 0.00 H new ATOM 0 HB3 GLN A 74 14.970 6.434 2.640 1.00 0.00 H new ATOM 0 HG2 GLN A 74 16.470 7.538 4.058 1.00 0.00 H new ATOM 0 HG3 GLN A 74 15.855 9.128 3.650 1.00 0.00 H new ATOM 0 HE21 GLN A 74 15.782 6.573 5.891 1.00 0.00 H new ATOM 0 HE22 GLN A 74 14.403 7.113 6.855 1.00 0.00 H new ATOM 1162 N ASN A 75 17.490 6.675 1.239 1.00 0.00 N ATOM 1163 CA ASN A 75 18.925 6.418 1.257 1.00 0.00 C ATOM 1164 C ASN A 75 19.642 7.258 0.205 1.00 0.00 C ATOM 1165 O ASN A 75 20.778 7.686 0.406 1.00 0.00 O ATOM 1166 CB ASN A 75 19.202 4.933 1.016 1.00 0.00 C ATOM 1167 CG ASN A 75 18.704 4.060 2.152 1.00 0.00 C ATOM 1168 OD1 ASN A 75 19.431 3.793 3.109 1.00 0.00 O ATOM 1169 ND2 ASN A 75 17.459 3.610 2.050 1.00 0.00 N ATOM 0 H ASN A 75 16.913 5.838 1.151 1.00 0.00 H new ATOM 0 HA ASN A 75 19.306 6.697 2.240 1.00 0.00 H new ATOM 0 HB2 ASN A 75 18.724 4.623 0.087 1.00 0.00 H new ATOM 0 HB3 ASN A 75 20.274 4.782 0.889 1.00 0.00 H new ATOM 0 HD21 ASN A 75 17.069 3.018 2.783 1.00 0.00 H new ATOM 0 HD22 ASN A 75 16.892 3.857 1.239 1.00 0.00 H new ATOM 1176 N TRP A 76 18.969 7.490 -0.917 1.00 0.00 N ATOM 1177 CA TRP A 76 19.542 8.280 -2.002 1.00 0.00 C ATOM 1178 C TRP A 76 19.595 9.757 -1.630 1.00 0.00 C ATOM 1179 O TRP A 76 20.457 10.497 -2.104 1.00 0.00 O ATOM 1180 CB TRP A 76 18.726 8.092 -3.282 1.00 0.00 C ATOM 1181 CG TRP A 76 19.189 8.959 -4.413 1.00 0.00 C ATOM 1182 CD1 TRP A 76 19.844 8.553 -5.541 1.00 0.00 C ATOM 1183 CD2 TRP A 76 19.034 10.378 -4.525 1.00 0.00 C ATOM 1184 NE1 TRP A 76 20.105 9.635 -6.348 1.00 0.00 N ATOM 1185 CE2 TRP A 76 19.618 10.766 -5.747 1.00 0.00 C ATOM 1186 CE3 TRP A 76 18.457 11.358 -3.713 1.00 0.00 C ATOM 1187 CZ2 TRP A 76 19.641 12.091 -6.173 1.00 0.00 C ATOM 1188 CZ3 TRP A 76 18.481 12.673 -4.137 1.00 0.00 C ATOM 1189 CH2 TRP A 76 19.069 13.030 -5.358 1.00 0.00 C ATOM 0 H TRP A 76 18.027 7.143 -1.099 1.00 0.00 H new ATOM 0 HA TRP A 76 20.560 7.932 -2.174 1.00 0.00 H new ATOM 0 HB2 TRP A 76 18.780 7.047 -3.589 1.00 0.00 H new ATOM 0 HB3 TRP A 76 17.679 8.309 -3.072 1.00 0.00 H new ATOM 0 HD1 TRP A 76 20.117 7.532 -5.766 1.00 0.00 H new ATOM 0 HE1 TRP A 76 20.584 9.601 -7.248 1.00 0.00 H new ATOM 0 HE3 TRP A 76 18.000 11.092 -2.771 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 20.094 12.368 -7.113 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 18.039 13.439 -3.517 1.00 0.00 H new ATOM 0 HH2 TRP A 76 19.071 14.066 -5.662 1.00 0.00 H new ATOM 1200 N LYS A 77 18.668 10.182 -0.778 1.00 0.00 N ATOM 1201 CA LYS A 77 18.610 11.572 -0.340 1.00 0.00 C ATOM 1202 C LYS A 77 19.766 11.895 0.601 1.00 0.00 C ATOM 1203 O LYS A 77 20.463 12.894 0.424 1.00 0.00 O ATOM 1204 CB LYS A 77 17.277 11.854 0.356 1.00 0.00 C ATOM 1205 CG LYS A 77 16.064 11.516 -0.493 1.00 0.00 C ATOM 1206 CD LYS A 77 15.871 12.522 -1.615 1.00 0.00 C ATOM 1207 CE LYS A 77 15.486 13.891 -1.076 1.00 0.00 C ATOM 1208 NZ LYS A 77 14.668 14.662 -2.053 1.00 0.00 N ATOM 0 H LYS A 77 17.946 9.583 -0.377 1.00 0.00 H new ATOM 0 HA LYS A 77 18.694 12.208 -1.221 1.00 0.00 H new ATOM 0 HB2 LYS A 77 17.232 11.282 1.283 1.00 0.00 H new ATOM 0 HB3 LYS A 77 17.236 12.908 0.630 1.00 0.00 H new ATOM 0 HG2 LYS A 77 16.181 10.518 -0.914 1.00 0.00 H new ATOM 0 HG3 LYS A 77 15.173 11.495 0.135 1.00 0.00 H new ATOM 0 HD2 LYS A 77 16.791 12.603 -2.194 1.00 0.00 H new ATOM 0 HD3 LYS A 77 15.097 12.166 -2.295 1.00 0.00 H new ATOM 0 HE2 LYS A 77 14.927 13.772 -0.148 1.00 0.00 H new ATOM 0 HE3 LYS A 77 16.388 14.453 -0.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 14.803 15.680 -1.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 14.966 14.422 -3.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 13.663 14.422 -1.930 1.00 0.00 H new ATOM 1222 N ARG A 78 19.964 11.043 1.602 1.00 0.00 N ATOM 1223 CA ARG A 78 21.035 11.238 2.571 1.00 0.00 C ATOM 1224 C ARG A 78 22.400 11.185 1.890 1.00 0.00 C ATOM 1225 O ARG A 78 23.332 11.881 2.292 1.00 0.00 O ATOM 1226 CB ARG A 78 20.959 10.175 3.668 1.00 0.00 C ATOM 1227 CG ARG A 78 21.492 8.818 3.240 1.00 0.00 C ATOM 1228 CD ARG A 78 21.550 7.847 4.409 1.00 0.00 C ATOM 1229 NE ARG A 78 22.731 8.061 5.240 1.00 0.00 N ATOM 1230 CZ ARG A 78 23.132 7.213 6.181 1.00 0.00 C ATOM 1231 NH1 ARG A 78 22.448 6.100 6.409 1.00 0.00 N ATOM 1232 NH2 ARG A 78 24.218 7.477 6.896 1.00 0.00 N ATOM 0 H ARG A 78 19.396 10.211 1.763 1.00 0.00 H new ATOM 0 HA ARG A 78 20.910 12.223 3.020 1.00 0.00 H new ATOM 0 HB2 ARG A 78 21.522 10.520 4.535 1.00 0.00 H new ATOM 0 HB3 ARG A 78 19.922 10.065 3.984 1.00 0.00 H new ATOM 0 HG2 ARG A 78 20.856 8.407 2.456 1.00 0.00 H new ATOM 0 HG3 ARG A 78 22.488 8.935 2.814 1.00 0.00 H new ATOM 0 HD2 ARG A 78 20.653 7.959 5.018 1.00 0.00 H new ATOM 0 HD3 ARG A 78 21.553 6.825 4.031 1.00 0.00 H new ATOM 0 HE ARG A 78 23.279 8.908 5.090 1.00 0.00 H new ATOM 0 HH11 ARG A 78 21.612 5.894 5.862 1.00 0.00 H new ATOM 0 HH12 ARG A 78 22.757 5.450 7.132 1.00 0.00 H new ATOM 0 HH21 ARG A 78 24.747 8.332 6.724 1.00 0.00 H new ATOM 0 HH22 ARG A 78 24.524 6.825 7.618 1.00 0.00 H new ATOM 1246 N MET A 79 22.509 10.353 0.859 1.00 0.00 N ATOM 1247 CA MET A 79 23.760 10.210 0.123 1.00 0.00 C ATOM 1248 C MET A 79 23.958 11.373 -0.844 1.00 0.00 C ATOM 1249 O MET A 79 25.019 11.996 -0.871 1.00 0.00 O ATOM 1250 CB MET A 79 23.776 8.886 -0.644 1.00 0.00 C ATOM 1251 CG MET A 79 23.853 7.663 0.256 1.00 0.00 C ATOM 1252 SD MET A 79 24.080 6.133 -0.669 1.00 0.00 S ATOM 1253 CE MET A 79 22.701 6.219 -1.809 1.00 0.00 C ATOM 0 H MET A 79 21.747 9.768 0.515 1.00 0.00 H new ATOM 0 HA MET A 79 24.579 10.215 0.843 1.00 0.00 H new ATOM 0 HB2 MET A 79 22.877 8.820 -1.257 1.00 0.00 H new ATOM 0 HB3 MET A 79 24.627 8.880 -1.325 1.00 0.00 H new ATOM 0 HG2 MET A 79 24.678 7.785 0.958 1.00 0.00 H new ATOM 0 HG3 MET A 79 22.940 7.594 0.847 1.00 0.00 H new ATOM 0 HE1 MET A 79 22.684 5.322 -2.428 1.00 0.00 H new ATOM 0 HE2 MET A 79 21.769 6.291 -1.248 1.00 0.00 H new ATOM 0 HE3 MET A 79 22.810 7.097 -2.446 1.00 0.00 H new ATOM 1263 N ASN A 80 22.930 11.660 -1.636 1.00 0.00 N ATOM 1264 CA ASN A 80 22.993 12.748 -2.605 1.00 0.00 C ATOM 1265 C ASN A 80 22.868 14.102 -1.912 1.00 0.00 C ATOM 1266 O ASN A 80 23.796 14.910 -1.934 1.00 0.00 O ATOM 1267 CB ASN A 80 21.885 12.593 -3.649 1.00 0.00 C ATOM 1268 CG ASN A 80 22.176 11.483 -4.640 1.00 0.00 C ATOM 1269 OD1 ASN A 80 22.504 11.740 -5.799 1.00 0.00 O ATOM 1270 ND2 ASN A 80 22.057 10.240 -4.188 1.00 0.00 N ATOM 0 H ASN A 80 22.044 11.155 -1.626 1.00 0.00 H new ATOM 0 HA ASN A 80 23.962 12.703 -3.103 1.00 0.00 H new ATOM 0 HB2 ASN A 80 20.941 12.388 -3.145 1.00 0.00 H new ATOM 0 HB3 ASN A 80 21.762 13.533 -4.186 1.00 0.00 H new ATOM 0 HD21 ASN A 80 22.240 9.452 -4.809 1.00 0.00 H new ATOM 0 HD22 ASN A 80 21.783 10.073 -3.220 1.00 0.00 H new ATOM 1277 N SER A 81 21.714 14.341 -1.296 1.00 0.00 N ATOM 1278 CA SER A 81 21.466 15.597 -0.599 1.00 0.00 C ATOM 1279 C SER A 81 22.308 15.690 0.670 1.00 0.00 C ATOM 1280 O SER A 81 23.146 16.579 0.809 1.00 0.00 O ATOM 1281 CB SER A 81 19.982 15.727 -0.251 1.00 0.00 C ATOM 1282 OG SER A 81 19.686 17.021 0.246 1.00 0.00 O ATOM 0 H SER A 81 20.937 13.681 -1.266 1.00 0.00 H new ATOM 0 HA SER A 81 21.749 16.414 -1.262 1.00 0.00 H new ATOM 0 HB2 SER A 81 19.379 15.527 -1.137 1.00 0.00 H new ATOM 0 HB3 SER A 81 19.713 14.978 0.493 1.00 0.00 H new ATOM 0 HG SER A 81 18.731 17.079 0.459 1.00 0.00 H new