USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 411 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 49 CYS SG : rot 154:sc= 0.789 USER MOD Set 1.2: A 52 CYS SG : rot -43:sc= -0.594 USER MOD Set 1.3: A 73 CYS SG : rot -127:sc= 0.864 USER MOD Set 1.4: A 76 CYS SG : rot 85:sc= -0.878 USER MOD Set 2.1: A 24 CYS SG : rot 49:sc= 0.477 USER MOD Set 2.2: A 29 CYS SG : rot 65:sc= 0.338 USER MOD Set 2.3: A 57 THR OG1 : rot -90:sc= 0.397 USER MOD Set 2.4: A 58 HIS : no HD1:sc= -5.08! C(o=-7.9!,f=-9.8!) USER MOD Set 2.5: A 61 CYS SG : rot 8:sc= -4.04! USER MOD Single : A 23 HIS : no HD1:sc= -0.0807 X(o=-0.081,f=-0.0053) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.162 X(o=-0.16,f=-0.16) USER MOD Single : A 37 SER OG : rot -170:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 HIS : no HE2:sc= -1.23 K(o=-1.2,f=-1.8) USER MOD Single : A 62 SER OG : rot -159:sc= 1.43 USER MOD Single : A 63 SER OG : rot 66:sc= 0.886 USER MOD Single : A 67 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 294 N ARG A 22 -3.156 11.006 -0.445 1.00 0.00 N ATOM 295 CA ARG A 22 -1.744 10.898 -0.098 1.00 0.00 C ATOM 296 C ARG A 22 -1.571 10.328 1.307 1.00 0.00 C ATOM 297 O ARG A 22 -1.453 11.074 2.280 1.00 0.00 O ATOM 298 CB ARG A 22 -1.068 12.267 -0.192 1.00 0.00 C ATOM 299 CG ARG A 22 -1.225 12.932 -1.550 1.00 0.00 C ATOM 300 CD ARG A 22 -0.835 14.401 -1.499 1.00 0.00 C ATOM 301 NE ARG A 22 0.550 14.585 -1.072 1.00 0.00 N ATOM 302 CZ ARG A 22 1.022 15.725 -0.580 1.00 0.00 C ATOM 303 NH1 ARG A 22 0.224 16.776 -0.453 1.00 0.00 N ATOM 304 NH2 ARG A 22 2.294 15.815 -0.214 1.00 0.00 N ATOM 0 HA ARG A 22 -1.272 10.218 -0.807 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.484 12.922 0.574 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.006 12.154 0.027 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.606 12.415 -2.283 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.258 12.840 -1.884 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.973 14.847 -2.484 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.499 14.929 -0.814 1.00 0.00 H new ATOM 0 HE ARG A 22 1.190 13.795 -1.156 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.755 16.710 -0.733 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.589 17.650 -0.075 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.911 15.008 -0.310 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.655 16.691 0.164 1.00 0.00 H new ATOM 318 N HIS A 23 -1.558 9.003 1.405 1.00 0.00 N ATOM 319 CA HIS A 23 -1.399 8.333 2.691 1.00 0.00 C ATOM 320 C HIS A 23 -0.776 6.952 2.512 1.00 0.00 C ATOM 321 O HIS A 23 -1.384 6.056 1.925 1.00 0.00 O ATOM 322 CB HIS A 23 -2.751 8.208 3.395 1.00 0.00 C ATOM 323 CG HIS A 23 -2.638 7.950 4.866 1.00 0.00 C ATOM 324 ND1 HIS A 23 -3.653 7.386 5.611 1.00 0.00 N ATOM 325 CD2 HIS A 23 -1.623 8.180 5.730 1.00 0.00 C ATOM 326 CE1 HIS A 23 -3.266 7.282 6.870 1.00 0.00 C ATOM 327 NE2 HIS A 23 -2.038 7.757 6.969 1.00 0.00 N ATOM 0 H HIS A 23 -1.656 8.372 0.610 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.731 8.936 3.306 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -3.319 9.125 3.238 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -3.318 7.399 2.935 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -0.664 8.615 5.490 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -3.854 6.877 7.680 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -1.487 7.802 7.826 1.00 0.00 H new ATOM 336 N CYS A 24 0.441 6.787 3.019 1.00 0.00 N ATOM 337 CA CYS A 24 1.148 5.516 2.914 1.00 0.00 C ATOM 338 C CYS A 24 0.359 4.397 3.588 1.00 0.00 C ATOM 339 O CYS A 24 0.284 4.328 4.815 1.00 0.00 O ATOM 340 CB CYS A 24 2.537 5.627 3.546 1.00 0.00 C ATOM 341 SG CYS A 24 3.405 4.035 3.719 1.00 0.00 S ATOM 0 H CYS A 24 0.959 7.518 3.507 1.00 0.00 H new ATOM 0 HA CYS A 24 1.255 5.275 1.856 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.147 6.297 2.941 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.441 6.085 4.530 1.00 0.00 H new ATOM 0 HG CYS A 24 3.355 3.389 2.592 1.00 0.00 H new ATOM 346 N ASP A 25 -0.228 3.524 2.778 1.00 0.00 N ATOM 347 CA ASP A 25 -1.011 2.407 3.295 1.00 0.00 C ATOM 348 C ASP A 25 -0.362 1.075 2.933 1.00 0.00 C ATOM 349 O ASP A 25 -1.033 0.046 2.859 1.00 0.00 O ATOM 350 CB ASP A 25 -2.438 2.459 2.746 1.00 0.00 C ATOM 351 CG ASP A 25 -3.298 1.323 3.263 1.00 0.00 C ATOM 352 OD1 ASP A 25 -3.610 1.317 4.472 1.00 0.00 O ATOM 353 OD2 ASP A 25 -3.662 0.441 2.457 1.00 0.00 O ATOM 0 H ASP A 25 -0.177 3.568 1.760 1.00 0.00 H new ATOM 0 HA ASP A 25 -1.045 2.491 4.381 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.895 3.410 3.019 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -2.407 2.421 1.657 1.00 0.00 H new ATOM 358 N ALA A 26 0.948 1.102 2.707 1.00 0.00 N ATOM 359 CA ALA A 26 1.688 -0.103 2.354 1.00 0.00 C ATOM 360 C ALA A 26 1.861 -1.015 3.563 1.00 0.00 C ATOM 361 O ALA A 26 1.614 -0.626 4.705 1.00 0.00 O ATOM 362 CB ALA A 26 3.043 0.263 1.767 1.00 0.00 C ATOM 0 H ALA A 26 1.518 1.946 2.762 1.00 0.00 H new ATOM 0 HA ALA A 26 1.114 -0.645 1.603 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.585 -0.647 1.508 1.00 0.00 H new ATOM 0 HB2 ALA A 26 2.900 0.868 0.872 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.616 0.830 2.500 1.00 0.00 H new ATOM 368 N PRO A 27 2.294 -2.259 3.310 1.00 0.00 N ATOM 369 CA PRO A 27 2.510 -3.252 4.366 1.00 0.00 C ATOM 370 C PRO A 27 3.706 -2.910 5.249 1.00 0.00 C ATOM 371 O PRO A 27 3.647 -3.051 6.471 1.00 0.00 O ATOM 372 CB PRO A 27 2.772 -4.545 3.589 1.00 0.00 C ATOM 373 CG PRO A 27 3.297 -4.094 2.270 1.00 0.00 C ATOM 374 CD PRO A 27 2.608 -2.791 1.973 1.00 0.00 C ATOM 0 HA PRO A 27 1.662 -3.312 5.048 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.492 -5.179 4.106 1.00 0.00 H new ATOM 0 HB3 PRO A 27 1.859 -5.129 3.473 1.00 0.00 H new ATOM 0 HG2 PRO A 27 4.379 -3.964 2.304 1.00 0.00 H new ATOM 0 HG3 PRO A 27 3.089 -4.831 1.494 1.00 0.00 H new ATOM 0 HD2 PRO A 27 3.253 -2.114 1.412 1.00 0.00 H new ATOM 0 HD3 PRO A 27 1.707 -2.939 1.378 1.00 0.00 H new ATOM 382 N ILE A 28 4.788 -2.460 4.623 1.00 0.00 N ATOM 383 CA ILE A 28 5.996 -2.096 5.352 1.00 0.00 C ATOM 384 C ILE A 28 6.649 -0.857 4.750 1.00 0.00 C ATOM 385 O ILE A 28 6.717 -0.708 3.530 1.00 0.00 O ATOM 386 CB ILE A 28 7.017 -3.248 5.360 1.00 0.00 C ATOM 387 CG1 ILE A 28 6.381 -4.519 5.926 1.00 0.00 C ATOM 388 CG2 ILE A 28 8.247 -2.861 6.167 1.00 0.00 C ATOM 389 CD1 ILE A 28 6.037 -4.420 7.396 1.00 0.00 C ATOM 0 H ILE A 28 4.853 -2.339 3.612 1.00 0.00 H new ATOM 0 HA ILE A 28 5.694 -1.882 6.377 1.00 0.00 H new ATOM 0 HB ILE A 28 7.327 -3.445 4.334 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.475 -4.744 5.363 1.00 0.00 H new ATOM 0 HG13 ILE A 28 7.064 -5.355 5.777 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.959 -3.686 6.163 1.00 0.00 H new ATOM 0 HG22 ILE A 28 8.710 -1.979 5.724 1.00 0.00 H new ATOM 0 HG23 ILE A 28 7.954 -2.640 7.193 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.590 -5.357 7.729 1.00 0.00 H new ATOM 0 HD12 ILE A 28 6.943 -4.226 7.970 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.329 -3.605 7.550 1.00 0.00 H new ATOM 401 N CYS A 29 7.131 0.031 5.615 1.00 0.00 N ATOM 402 CA CYS A 29 7.781 1.257 5.170 1.00 0.00 C ATOM 403 C CYS A 29 9.216 1.329 5.683 1.00 0.00 C ATOM 404 O CYS A 29 9.467 1.194 6.881 1.00 0.00 O ATOM 405 CB CYS A 29 6.995 2.479 5.649 1.00 0.00 C ATOM 406 SG CYS A 29 7.207 3.957 4.606 1.00 0.00 S ATOM 0 H CYS A 29 7.083 -0.077 6.628 1.00 0.00 H new ATOM 0 HA CYS A 29 7.803 1.252 4.080 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.936 2.224 5.688 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.302 2.719 6.667 1.00 0.00 H new ATOM 0 HG CYS A 29 6.718 3.727 3.423 1.00 0.00 H new ATOM 411 N LEU A 30 10.156 1.543 4.768 1.00 0.00 N ATOM 412 CA LEU A 30 11.567 1.634 5.127 1.00 0.00 C ATOM 413 C LEU A 30 12.002 3.089 5.263 1.00 0.00 C ATOM 414 O LEU A 30 12.874 3.414 6.069 1.00 0.00 O ATOM 415 CB LEU A 30 12.427 0.929 4.076 1.00 0.00 C ATOM 416 CG LEU A 30 11.823 -0.328 3.448 1.00 0.00 C ATOM 417 CD1 LEU A 30 12.287 -0.481 2.008 1.00 0.00 C ATOM 418 CD2 LEU A 30 12.190 -1.560 4.262 1.00 0.00 C ATOM 0 H LEU A 30 9.966 1.657 3.772 1.00 0.00 H new ATOM 0 HA LEU A 30 11.704 1.142 6.090 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.647 1.640 3.279 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.379 0.660 4.535 1.00 0.00 H new ATOM 0 HG LEU A 30 10.738 -0.226 3.450 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.847 -1.381 1.578 1.00 0.00 H new ATOM 0 HD12 LEU A 30 11.973 0.388 1.430 1.00 0.00 H new ATOM 0 HD13 LEU A 30 13.374 -0.561 1.982 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.752 -2.445 3.800 1.00 0.00 H new ATOM 0 HD22 LEU A 30 13.274 -1.666 4.293 1.00 0.00 H new ATOM 0 HD23 LEU A 30 11.807 -1.453 5.277 1.00 0.00 H new ATOM 430 N TYR A 31 11.387 3.961 4.472 1.00 0.00 N ATOM 431 CA TYR A 31 11.711 5.383 4.504 1.00 0.00 C ATOM 432 C TYR A 31 11.558 5.944 5.914 1.00 0.00 C ATOM 433 O TYR A 31 10.454 6.006 6.453 1.00 0.00 O ATOM 434 CB TYR A 31 10.812 6.154 3.536 1.00 0.00 C ATOM 435 CG TYR A 31 11.460 7.395 2.966 1.00 0.00 C ATOM 436 CD1 TYR A 31 12.751 7.357 2.454 1.00 0.00 C ATOM 437 CD2 TYR A 31 10.781 8.607 2.941 1.00 0.00 C ATOM 438 CE1 TYR A 31 13.347 8.489 1.933 1.00 0.00 C ATOM 439 CE2 TYR A 31 11.369 9.745 2.421 1.00 0.00 C ATOM 440 CZ TYR A 31 12.652 9.680 1.919 1.00 0.00 C ATOM 441 OH TYR A 31 13.242 10.810 1.400 1.00 0.00 O ATOM 0 H TYR A 31 10.662 3.709 3.801 1.00 0.00 H new ATOM 0 HA TYR A 31 12.750 5.500 4.196 1.00 0.00 H new ATOM 0 HB2 TYR A 31 10.525 5.495 2.716 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.895 6.438 4.053 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.298 6.426 2.464 1.00 0.00 H new ATOM 0 HD2 TYR A 31 9.777 8.661 3.335 1.00 0.00 H new ATOM 0 HE1 TYR A 31 14.351 8.442 1.539 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.827 10.679 2.408 1.00 0.00 H new ATOM 0 HH TYR A 31 12.619 11.563 1.464 1.00 0.00 H new ATOM 451 N GLU A 32 12.677 6.353 6.505 1.00 0.00 N ATOM 452 CA GLU A 32 12.668 6.910 7.853 1.00 0.00 C ATOM 453 C GLU A 32 11.536 7.921 8.016 1.00 0.00 C ATOM 454 O GLU A 32 10.903 7.993 9.069 1.00 0.00 O ATOM 455 CB GLU A 32 14.010 7.576 8.162 1.00 0.00 C ATOM 456 CG GLU A 32 14.023 8.340 9.476 1.00 0.00 C ATOM 457 CD GLU A 32 13.994 7.423 10.684 1.00 0.00 C ATOM 458 OE1 GLU A 32 14.684 6.383 10.656 1.00 0.00 O ATOM 459 OE2 GLU A 32 13.282 7.747 11.657 1.00 0.00 O ATOM 0 H GLU A 32 13.600 6.309 6.072 1.00 0.00 H new ATOM 0 HA GLU A 32 12.506 6.093 8.556 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.787 6.812 8.188 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.262 8.260 7.351 1.00 0.00 H new ATOM 0 HG2 GLU A 32 14.915 8.965 9.520 1.00 0.00 H new ATOM 0 HG3 GLU A 32 13.163 9.009 9.512 1.00 0.00 H new ATOM 466 N GLN A 33 11.291 8.700 6.968 1.00 0.00 N ATOM 467 CA GLN A 33 10.237 9.708 6.996 1.00 0.00 C ATOM 468 C GLN A 33 8.913 9.098 7.444 1.00 0.00 C ATOM 469 O GLN A 33 8.267 9.600 8.363 1.00 0.00 O ATOM 470 CB GLN A 33 10.077 10.347 5.615 1.00 0.00 C ATOM 471 CG GLN A 33 9.555 11.773 5.662 1.00 0.00 C ATOM 472 CD GLN A 33 10.559 12.743 6.254 1.00 0.00 C ATOM 473 OE1 GLN A 33 11.599 13.019 5.656 1.00 0.00 O ATOM 474 NE2 GLN A 33 10.251 13.266 7.435 1.00 0.00 N ATOM 0 H GLN A 33 11.807 8.653 6.089 1.00 0.00 H new ATOM 0 HA GLN A 33 10.523 10.477 7.713 1.00 0.00 H new ATOM 0 HB2 GLN A 33 11.041 10.338 5.106 1.00 0.00 H new ATOM 0 HB3 GLN A 33 9.396 9.739 5.019 1.00 0.00 H new ATOM 0 HG2 GLN A 33 9.296 12.095 4.653 1.00 0.00 H new ATOM 0 HG3 GLN A 33 8.638 11.801 6.251 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.378 13.009 7.895 1.00 0.00 H new ATOM 0 HE22 GLN A 33 10.888 13.925 7.883 1.00 0.00 H new ATOM 483 N GLY A 34 8.514 8.013 6.788 1.00 0.00 N ATOM 484 CA GLY A 34 7.268 7.354 7.133 1.00 0.00 C ATOM 485 C GLY A 34 6.091 8.309 7.148 1.00 0.00 C ATOM 486 O GLY A 34 5.379 8.412 8.147 1.00 0.00 O ATOM 0 H GLY A 34 9.031 7.579 6.024 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.074 6.554 6.418 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.366 6.888 8.114 1.00 0.00 H new ATOM 490 N ARG A 35 5.886 9.011 6.038 1.00 0.00 N ATOM 491 CA ARG A 35 4.789 9.965 5.929 1.00 0.00 C ATOM 492 C ARG A 35 4.407 10.190 4.469 1.00 0.00 C ATOM 493 O ARG A 35 4.936 9.534 3.571 1.00 0.00 O ATOM 494 CB ARG A 35 5.177 11.296 6.576 1.00 0.00 C ATOM 495 CG ARG A 35 5.919 12.236 5.640 1.00 0.00 C ATOM 496 CD ARG A 35 6.517 13.415 6.392 1.00 0.00 C ATOM 497 NE ARG A 35 5.526 14.456 6.653 1.00 0.00 N ATOM 498 CZ ARG A 35 4.687 14.431 7.682 1.00 0.00 C ATOM 499 NH1 ARG A 35 4.719 13.424 8.543 1.00 0.00 N ATOM 500 NH2 ARG A 35 3.815 15.416 7.852 1.00 0.00 N ATOM 0 H ARG A 35 6.465 8.937 5.202 1.00 0.00 H new ATOM 0 HA ARG A 35 3.927 9.551 6.453 1.00 0.00 H new ATOM 0 HB2 ARG A 35 4.275 11.792 6.935 1.00 0.00 H new ATOM 0 HB3 ARG A 35 5.801 11.098 7.448 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.711 11.690 5.128 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.236 12.601 4.873 1.00 0.00 H new ATOM 0 HD2 ARG A 35 6.936 13.068 7.337 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.340 13.835 5.813 1.00 0.00 H new ATOM 0 HE ARG A 35 5.476 15.246 6.009 1.00 0.00 H new ATOM 0 HH11 ARG A 35 5.389 12.666 8.416 1.00 0.00 H new ATOM 0 HH12 ARG A 35 4.073 13.407 9.333 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.789 16.193 7.192 1.00 0.00 H new ATOM 0 HH22 ARG A 35 3.171 15.396 8.643 1.00 0.00 H new ATOM 514 N ASP A 36 3.486 11.119 4.240 1.00 0.00 N ATOM 515 CA ASP A 36 3.033 11.430 2.890 1.00 0.00 C ATOM 516 C ASP A 36 4.070 12.268 2.148 1.00 0.00 C ATOM 517 O ASP A 36 3.735 13.265 1.509 1.00 0.00 O ATOM 518 CB ASP A 36 1.697 12.173 2.935 1.00 0.00 C ATOM 519 CG ASP A 36 1.719 13.346 3.897 1.00 0.00 C ATOM 520 OD1 ASP A 36 1.487 13.127 5.104 1.00 0.00 O ATOM 521 OD2 ASP A 36 1.968 14.482 3.442 1.00 0.00 O ATOM 0 H ASP A 36 3.038 11.670 4.972 1.00 0.00 H new ATOM 0 HA ASP A 36 2.899 10.491 2.353 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.450 12.531 1.936 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.909 11.480 3.229 1.00 0.00 H new ATOM 526 N SER A 37 5.331 11.856 2.239 1.00 0.00 N ATOM 527 CA SER A 37 6.418 12.571 1.581 1.00 0.00 C ATOM 528 C SER A 37 7.093 11.690 0.535 1.00 0.00 C ATOM 529 O SER A 37 7.709 10.676 0.864 1.00 0.00 O ATOM 530 CB SER A 37 7.447 13.038 2.612 1.00 0.00 C ATOM 531 OG SER A 37 7.051 14.260 3.211 1.00 0.00 O ATOM 0 H SER A 37 5.625 11.031 2.762 1.00 0.00 H new ATOM 0 HA SER A 37 5.996 13.442 1.079 1.00 0.00 H new ATOM 0 HB2 SER A 37 7.568 12.275 3.381 1.00 0.00 H new ATOM 0 HB3 SER A 37 8.417 13.163 2.131 1.00 0.00 H new ATOM 0 HG SER A 37 7.791 14.617 3.745 1.00 0.00 H new ATOM 537 N PHE A 38 6.973 12.084 -0.729 1.00 0.00 N ATOM 538 CA PHE A 38 7.570 11.331 -1.825 1.00 0.00 C ATOM 539 C PHE A 38 8.325 12.257 -2.774 1.00 0.00 C ATOM 540 O PHE A 38 8.076 13.462 -2.810 1.00 0.00 O ATOM 541 CB PHE A 38 6.490 10.565 -2.593 1.00 0.00 C ATOM 542 CG PHE A 38 5.511 9.855 -1.703 1.00 0.00 C ATOM 543 CD1 PHE A 38 4.508 10.558 -1.055 1.00 0.00 C ATOM 544 CD2 PHE A 38 5.593 8.485 -1.514 1.00 0.00 C ATOM 545 CE1 PHE A 38 3.604 9.908 -0.236 1.00 0.00 C ATOM 546 CE2 PHE A 38 4.692 7.830 -0.696 1.00 0.00 C ATOM 547 CZ PHE A 38 3.697 8.542 -0.055 1.00 0.00 C ATOM 0 H PHE A 38 6.467 12.921 -1.019 1.00 0.00 H new ATOM 0 HA PHE A 38 8.278 10.620 -1.400 1.00 0.00 H new ATOM 0 HB2 PHE A 38 5.948 11.261 -3.233 1.00 0.00 H new ATOM 0 HB3 PHE A 38 6.969 9.836 -3.247 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.432 11.627 -1.192 1.00 0.00 H new ATOM 0 HD2 PHE A 38 6.369 7.923 -2.011 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.826 10.468 0.262 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.766 6.761 -0.558 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.993 8.032 0.586 1.00 0.00 H new ATOM 557 N GLU A 39 9.249 11.685 -3.539 1.00 0.00 N ATOM 558 CA GLU A 39 10.041 12.459 -4.487 1.00 0.00 C ATOM 559 C GLU A 39 9.459 12.358 -5.894 1.00 0.00 C ATOM 560 O GLU A 39 8.596 11.522 -6.161 1.00 0.00 O ATOM 561 CB GLU A 39 11.493 11.975 -4.488 1.00 0.00 C ATOM 562 CG GLU A 39 12.439 12.888 -5.251 1.00 0.00 C ATOM 563 CD GLU A 39 13.850 12.858 -4.698 1.00 0.00 C ATOM 564 OE1 GLU A 39 14.370 11.747 -4.461 1.00 0.00 O ATOM 565 OE2 GLU A 39 14.435 13.943 -4.504 1.00 0.00 O ATOM 0 H GLU A 39 9.467 10.689 -3.521 1.00 0.00 H new ATOM 0 HA GLU A 39 10.014 13.503 -4.176 1.00 0.00 H new ATOM 0 HB2 GLU A 39 11.838 11.887 -3.458 1.00 0.00 H new ATOM 0 HB3 GLU A 39 11.534 10.977 -4.924 1.00 0.00 H new ATOM 0 HG2 GLU A 39 12.457 12.591 -6.300 1.00 0.00 H new ATOM 0 HG3 GLU A 39 12.060 13.909 -5.215 1.00 0.00 H new ATOM 572 N ASP A 40 9.937 13.216 -6.789 1.00 0.00 N ATOM 573 CA ASP A 40 9.465 13.223 -8.169 1.00 0.00 C ATOM 574 C ASP A 40 9.757 11.890 -8.850 1.00 0.00 C ATOM 575 O ASP A 40 8.953 11.397 -9.640 1.00 0.00 O ATOM 576 CB ASP A 40 10.122 14.363 -8.948 1.00 0.00 C ATOM 577 CG ASP A 40 9.236 14.889 -10.061 1.00 0.00 C ATOM 578 OD1 ASP A 40 8.255 15.598 -9.753 1.00 0.00 O ATOM 579 OD2 ASP A 40 9.525 14.593 -11.239 1.00 0.00 O ATOM 0 H ASP A 40 10.651 13.915 -6.584 1.00 0.00 H new ATOM 0 HA ASP A 40 8.386 13.375 -8.158 1.00 0.00 H new ATOM 0 HB2 ASP A 40 10.362 15.176 -8.263 1.00 0.00 H new ATOM 0 HB3 ASP A 40 11.064 14.014 -9.371 1.00 0.00 H new ATOM 584 N GLU A 41 10.914 11.313 -8.539 1.00 0.00 N ATOM 585 CA GLU A 41 11.312 10.038 -9.124 1.00 0.00 C ATOM 586 C GLU A 41 12.108 9.205 -8.123 1.00 0.00 C ATOM 587 O GLU A 41 12.281 9.599 -6.970 1.00 0.00 O ATOM 588 CB GLU A 41 12.144 10.268 -10.387 1.00 0.00 C ATOM 589 CG GLU A 41 11.308 10.562 -11.622 1.00 0.00 C ATOM 590 CD GLU A 41 12.088 11.300 -12.693 1.00 0.00 C ATOM 591 OE1 GLU A 41 12.889 10.649 -13.396 1.00 0.00 O ATOM 592 OE2 GLU A 41 11.899 12.526 -12.827 1.00 0.00 O ATOM 0 H GLU A 41 11.591 11.708 -7.886 1.00 0.00 H new ATOM 0 HA GLU A 41 10.407 9.491 -9.388 1.00 0.00 H new ATOM 0 HB2 GLU A 41 12.828 11.099 -10.215 1.00 0.00 H new ATOM 0 HB3 GLU A 41 12.756 9.386 -10.574 1.00 0.00 H new ATOM 0 HG2 GLU A 41 10.932 9.625 -12.033 1.00 0.00 H new ATOM 0 HG3 GLU A 41 10.440 11.156 -11.336 1.00 0.00 H new ATOM 599 N GLY A 42 12.590 8.050 -8.573 1.00 0.00 N ATOM 600 CA GLY A 42 13.360 7.179 -7.705 1.00 0.00 C ATOM 601 C GLY A 42 12.580 5.955 -7.271 1.00 0.00 C ATOM 602 O GLY A 42 11.899 5.325 -8.081 1.00 0.00 O ATOM 0 H GLY A 42 12.461 7.702 -9.523 1.00 0.00 H new ATOM 0 HA2 GLY A 42 14.266 6.864 -8.223 1.00 0.00 H new ATOM 0 HA3 GLY A 42 13.675 7.737 -6.823 1.00 0.00 H new ATOM 606 N ARG A 43 12.679 5.615 -5.990 1.00 0.00 N ATOM 607 CA ARG A 43 11.978 4.455 -5.451 1.00 0.00 C ATOM 608 C ARG A 43 11.123 4.847 -4.249 1.00 0.00 C ATOM 609 O ARG A 43 10.628 3.987 -3.521 1.00 0.00 O ATOM 610 CB ARG A 43 12.979 3.371 -5.047 1.00 0.00 C ATOM 611 CG ARG A 43 14.130 3.889 -4.201 1.00 0.00 C ATOM 612 CD ARG A 43 13.820 3.786 -2.716 1.00 0.00 C ATOM 613 NE ARG A 43 15.029 3.619 -1.915 1.00 0.00 N ATOM 614 CZ ARG A 43 15.590 2.440 -1.667 1.00 0.00 C ATOM 615 NH1 ARG A 43 15.053 1.331 -2.156 1.00 0.00 N ATOM 616 NH2 ARG A 43 16.690 2.370 -0.929 1.00 0.00 N ATOM 0 H ARG A 43 13.237 6.126 -5.306 1.00 0.00 H new ATOM 0 HA ARG A 43 11.323 4.063 -6.229 1.00 0.00 H new ATOM 0 HB2 ARG A 43 12.454 2.592 -4.494 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.381 2.906 -5.947 1.00 0.00 H new ATOM 0 HG2 ARG A 43 15.033 3.321 -4.426 1.00 0.00 H new ATOM 0 HG3 ARG A 43 14.335 4.928 -4.460 1.00 0.00 H new ATOM 0 HD2 ARG A 43 13.292 4.683 -2.393 1.00 0.00 H new ATOM 0 HD3 ARG A 43 13.151 2.943 -2.543 1.00 0.00 H new ATOM 0 HE ARG A 43 15.467 4.453 -1.524 1.00 0.00 H new ATOM 0 HH11 ARG A 43 14.207 1.381 -2.724 1.00 0.00 H new ATOM 0 HH12 ARG A 43 15.486 0.427 -1.964 1.00 0.00 H new ATOM 0 HH21 ARG A 43 17.106 3.221 -0.551 1.00 0.00 H new ATOM 0 HH22 ARG A 43 17.120 1.465 -0.739 1.00 0.00 H new ATOM 630 N TRP A 44 10.955 6.149 -4.049 1.00 0.00 N ATOM 631 CA TRP A 44 10.161 6.654 -2.935 1.00 0.00 C ATOM 632 C TRP A 44 9.059 7.584 -3.430 1.00 0.00 C ATOM 633 O TRP A 44 8.530 8.395 -2.670 1.00 0.00 O ATOM 634 CB TRP A 44 11.055 7.389 -1.936 1.00 0.00 C ATOM 635 CG TRP A 44 12.031 6.490 -1.238 1.00 0.00 C ATOM 636 CD1 TRP A 44 13.383 6.659 -1.151 1.00 0.00 C ATOM 637 CD2 TRP A 44 11.728 5.282 -0.532 1.00 0.00 C ATOM 638 NE1 TRP A 44 13.940 5.628 -0.433 1.00 0.00 N ATOM 639 CE2 TRP A 44 12.946 4.771 -0.041 1.00 0.00 C ATOM 640 CE3 TRP A 44 10.548 4.584 -0.264 1.00 0.00 C ATOM 641 CZ2 TRP A 44 13.014 3.594 0.700 1.00 0.00 C ATOM 642 CZ3 TRP A 44 10.617 3.416 0.472 1.00 0.00 C ATOM 643 CH2 TRP A 44 11.843 2.931 0.947 1.00 0.00 C ATOM 0 H TRP A 44 11.358 6.874 -4.643 1.00 0.00 H new ATOM 0 HA TRP A 44 9.696 5.803 -2.437 1.00 0.00 H new ATOM 0 HB2 TRP A 44 11.604 8.173 -2.459 1.00 0.00 H new ATOM 0 HB3 TRP A 44 10.428 7.880 -1.192 1.00 0.00 H new ATOM 0 HD1 TRP A 44 13.934 7.482 -1.583 1.00 0.00 H new ATOM 0 HE1 TRP A 44 14.933 5.519 -0.226 1.00 0.00 H new ATOM 0 HE3 TRP A 44 9.599 4.950 -0.625 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 13.958 3.218 1.067 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 9.711 2.868 0.685 1.00 0.00 H new ATOM 0 HH2 TRP A 44 11.864 2.015 1.520 1.00 0.00 H new ATOM 654 N ARG A 45 8.717 7.462 -4.709 1.00 0.00 N ATOM 655 CA ARG A 45 7.678 8.293 -5.305 1.00 0.00 C ATOM 656 C ARG A 45 6.291 7.812 -4.888 1.00 0.00 C ATOM 657 O ARG A 45 6.093 6.631 -4.599 1.00 0.00 O ATOM 658 CB ARG A 45 7.798 8.280 -6.830 1.00 0.00 C ATOM 659 CG ARG A 45 7.352 6.973 -7.465 1.00 0.00 C ATOM 660 CD ARG A 45 7.367 7.058 -8.983 1.00 0.00 C ATOM 661 NE ARG A 45 6.160 7.692 -9.508 1.00 0.00 N ATOM 662 CZ ARG A 45 6.103 8.299 -10.688 1.00 0.00 C ATOM 663 NH1 ARG A 45 7.178 8.353 -11.462 1.00 0.00 N ATOM 664 NH2 ARG A 45 4.968 8.852 -11.096 1.00 0.00 N ATOM 0 H ARG A 45 9.145 6.796 -5.352 1.00 0.00 H new ATOM 0 HA ARG A 45 7.812 9.313 -4.946 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.202 9.095 -7.240 1.00 0.00 H new ATOM 0 HB3 ARG A 45 8.835 8.473 -7.106 1.00 0.00 H new ATOM 0 HG2 ARG A 45 8.008 6.166 -7.138 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.347 6.725 -7.123 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.242 7.622 -9.306 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.461 6.056 -9.401 1.00 0.00 H new ATOM 0 HE ARG A 45 5.315 7.667 -8.937 1.00 0.00 H new ATOM 0 HH11 ARG A 45 8.052 7.928 -11.152 1.00 0.00 H new ATOM 0 HH12 ARG A 45 7.131 8.820 -12.368 1.00 0.00 H new ATOM 0 HH21 ARG A 45 4.139 8.811 -10.503 1.00 0.00 H new ATOM 0 HH22 ARG A 45 4.925 9.318 -12.002 1.00 0.00 H new ATOM 678 N LEU A 46 5.335 8.734 -4.860 1.00 0.00 N ATOM 679 CA LEU A 46 3.966 8.404 -4.479 1.00 0.00 C ATOM 680 C LEU A 46 3.246 7.676 -5.610 1.00 0.00 C ATOM 681 O LEU A 46 2.934 8.269 -6.643 1.00 0.00 O ATOM 682 CB LEU A 46 3.200 9.675 -4.106 1.00 0.00 C ATOM 683 CG LEU A 46 1.697 9.510 -3.880 1.00 0.00 C ATOM 684 CD1 LEU A 46 1.431 8.725 -2.604 1.00 0.00 C ATOM 685 CD2 LEU A 46 1.014 10.869 -3.824 1.00 0.00 C ATOM 0 H LEU A 46 5.482 9.715 -5.096 1.00 0.00 H new ATOM 0 HA LEU A 46 4.005 7.743 -3.613 1.00 0.00 H new ATOM 0 HB2 LEU A 46 3.641 10.088 -3.198 1.00 0.00 H new ATOM 0 HB3 LEU A 46 3.350 10.411 -4.896 1.00 0.00 H new ATOM 0 HG LEU A 46 1.282 8.951 -4.719 1.00 0.00 H new ATOM 0 HD11 LEU A 46 0.356 8.618 -2.460 1.00 0.00 H new ATOM 0 HD12 LEU A 46 1.887 7.738 -2.682 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.860 9.256 -1.754 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -0.055 10.732 -3.663 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.433 11.453 -3.005 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.175 11.396 -4.765 1.00 0.00 H new ATOM 697 N ILE A 47 2.983 6.390 -5.406 1.00 0.00 N ATOM 698 CA ILE A 47 2.297 5.583 -6.406 1.00 0.00 C ATOM 699 C ILE A 47 0.850 5.319 -6.002 1.00 0.00 C ATOM 700 O ILE A 47 0.581 4.829 -4.904 1.00 0.00 O ATOM 701 CB ILE A 47 3.010 4.236 -6.629 1.00 0.00 C ATOM 702 CG1 ILE A 47 4.458 4.467 -7.067 1.00 0.00 C ATOM 703 CG2 ILE A 47 2.264 3.407 -7.664 1.00 0.00 C ATOM 704 CD1 ILE A 47 5.164 3.205 -7.509 1.00 0.00 C ATOM 0 H ILE A 47 3.235 5.885 -4.557 1.00 0.00 H new ATOM 0 HA ILE A 47 2.314 6.152 -7.336 1.00 0.00 H new ATOM 0 HB ILE A 47 3.018 3.686 -5.688 1.00 0.00 H new ATOM 0 HG12 ILE A 47 4.471 5.187 -7.886 1.00 0.00 H new ATOM 0 HG13 ILE A 47 5.012 4.913 -6.241 1.00 0.00 H new ATOM 0 HG21 ILE A 47 2.780 2.458 -7.811 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.249 3.218 -7.316 1.00 0.00 H new ATOM 0 HG23 ILE A 47 2.228 3.950 -8.608 1.00 0.00 H new ATOM 0 HD11 ILE A 47 6.185 3.444 -7.805 1.00 0.00 H new ATOM 0 HD12 ILE A 47 5.183 2.491 -6.685 1.00 0.00 H new ATOM 0 HD13 ILE A 47 4.633 2.769 -8.355 1.00 0.00 H new ATOM 716 N LEU A 48 -0.077 5.643 -6.896 1.00 0.00 N ATOM 717 CA LEU A 48 -1.497 5.439 -6.634 1.00 0.00 C ATOM 718 C LEU A 48 -2.011 4.197 -7.354 1.00 0.00 C ATOM 719 O LEU A 48 -1.574 3.883 -8.461 1.00 0.00 O ATOM 720 CB LEU A 48 -2.299 6.666 -7.073 1.00 0.00 C ATOM 721 CG LEU A 48 -1.967 7.976 -6.358 1.00 0.00 C ATOM 722 CD1 LEU A 48 -2.464 9.166 -7.165 1.00 0.00 C ATOM 723 CD2 LEU A 48 -2.570 7.988 -4.960 1.00 0.00 C ATOM 0 H LEU A 48 0.129 6.048 -7.809 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.626 5.294 -5.561 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -2.147 6.811 -8.143 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -3.358 6.454 -6.927 1.00 0.00 H new ATOM 0 HG LEU A 48 -0.884 8.053 -6.266 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.219 10.089 -6.640 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -1.985 9.167 -8.144 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.545 9.095 -7.289 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.324 8.928 -4.466 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -3.653 7.888 -5.030 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -2.165 7.157 -4.382 1.00 0.00 H new ATOM 735 N CYS A 49 -2.944 3.495 -6.720 1.00 0.00 N ATOM 736 CA CYS A 49 -3.520 2.288 -7.300 1.00 0.00 C ATOM 737 C CYS A 49 -3.894 2.512 -8.762 1.00 0.00 C ATOM 738 O CYS A 49 -4.072 3.648 -9.201 1.00 0.00 O ATOM 739 CB CYS A 49 -4.755 1.855 -6.508 1.00 0.00 C ATOM 740 SG CYS A 49 -5.621 0.414 -7.208 1.00 0.00 S ATOM 0 H CYS A 49 -3.318 3.742 -5.803 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.770 1.499 -7.251 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.455 1.624 -5.486 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -5.451 2.692 -6.454 1.00 0.00 H new ATOM 0 HG CYS A 49 -6.261 -0.208 -6.263 1.00 0.00 H new ATOM 745 N ALA A 50 -4.010 1.421 -9.512 1.00 0.00 N ATOM 746 CA ALA A 50 -4.364 1.497 -10.923 1.00 0.00 C ATOM 747 C ALA A 50 -5.820 1.100 -11.147 1.00 0.00 C ATOM 748 O ALA A 50 -6.572 1.808 -11.817 1.00 0.00 O ATOM 749 CB ALA A 50 -3.442 0.612 -11.748 1.00 0.00 C ATOM 0 H ALA A 50 -3.864 0.473 -9.165 1.00 0.00 H new ATOM 0 HA ALA A 50 -4.242 2.531 -11.246 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -3.719 0.679 -12.800 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.411 0.943 -11.622 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.535 -0.421 -11.414 1.00 0.00 H new ATOM 755 N THR A 51 -6.212 -0.037 -10.581 1.00 0.00 N ATOM 756 CA THR A 51 -7.576 -0.530 -10.720 1.00 0.00 C ATOM 757 C THR A 51 -8.589 0.531 -10.303 1.00 0.00 C ATOM 758 O THR A 51 -9.404 0.977 -11.111 1.00 0.00 O ATOM 759 CB THR A 51 -7.804 -1.799 -9.878 1.00 0.00 C ATOM 760 OG1 THR A 51 -6.940 -2.848 -10.329 1.00 0.00 O ATOM 761 CG2 THR A 51 -9.253 -2.255 -9.967 1.00 0.00 C ATOM 0 H THR A 51 -5.603 -0.634 -10.021 1.00 0.00 H new ATOM 0 HA THR A 51 -7.718 -0.772 -11.773 1.00 0.00 H new ATOM 0 HB THR A 51 -7.577 -1.564 -8.838 1.00 0.00 H new ATOM 0 HG1 THR A 51 -7.090 -3.651 -9.787 1.00 0.00 H new ATOM 0 HG21 THR A 51 -9.390 -3.153 -9.364 1.00 0.00 H new ATOM 0 HG22 THR A 51 -9.906 -1.466 -9.595 1.00 0.00 H new ATOM 0 HG23 THR A 51 -9.502 -2.474 -11.005 1.00 0.00 H new ATOM 769 N CYS A 52 -8.531 0.933 -9.038 1.00 0.00 N ATOM 770 CA CYS A 52 -9.442 1.942 -8.513 1.00 0.00 C ATOM 771 C CYS A 52 -8.747 3.295 -8.396 1.00 0.00 C ATOM 772 O CYS A 52 -9.331 4.334 -8.699 1.00 0.00 O ATOM 773 CB CYS A 52 -9.980 1.512 -7.146 1.00 0.00 C ATOM 774 SG CYS A 52 -8.783 1.694 -5.786 1.00 0.00 S ATOM 0 H CYS A 52 -7.862 0.575 -8.357 1.00 0.00 H new ATOM 0 HA CYS A 52 -10.275 2.041 -9.209 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -10.868 2.100 -6.915 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -10.294 0.470 -7.202 1.00 0.00 H new ATOM 0 HG CYS A 52 -7.618 1.268 -6.174 1.00 0.00 H new ATOM 779 N GLY A 53 -7.493 3.273 -7.953 1.00 0.00 N ATOM 780 CA GLY A 53 -6.738 4.503 -7.803 1.00 0.00 C ATOM 781 C GLY A 53 -7.189 5.319 -6.607 1.00 0.00 C ATOM 782 O GLY A 53 -7.498 6.504 -6.737 1.00 0.00 O ATOM 0 H GLY A 53 -6.987 2.425 -7.696 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -5.679 4.265 -7.698 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -6.842 5.102 -8.708 1.00 0.00 H new ATOM 786 N SER A 54 -7.229 4.684 -5.441 1.00 0.00 N ATOM 787 CA SER A 54 -7.651 5.357 -4.218 1.00 0.00 C ATOM 788 C SER A 54 -6.515 5.399 -3.201 1.00 0.00 C ATOM 789 O SER A 54 -6.296 6.413 -2.538 1.00 0.00 O ATOM 790 CB SER A 54 -8.865 4.649 -3.614 1.00 0.00 C ATOM 791 OG SER A 54 -10.074 5.189 -4.119 1.00 0.00 O ATOM 0 H SER A 54 -6.974 3.704 -5.317 1.00 0.00 H new ATOM 0 HA SER A 54 -7.926 6.381 -4.473 1.00 0.00 H new ATOM 0 HB2 SER A 54 -8.817 3.583 -3.838 1.00 0.00 H new ATOM 0 HB3 SER A 54 -8.845 4.747 -2.529 1.00 0.00 H new ATOM 0 HG SER A 54 -10.835 4.718 -3.719 1.00 0.00 H new ATOM 797 N HIS A 55 -5.794 4.288 -3.082 1.00 0.00 N ATOM 798 CA HIS A 55 -4.679 4.197 -2.146 1.00 0.00 C ATOM 799 C HIS A 55 -3.435 4.872 -2.715 1.00 0.00 C ATOM 800 O HIS A 55 -3.295 5.016 -3.929 1.00 0.00 O ATOM 801 CB HIS A 55 -4.376 2.733 -1.822 1.00 0.00 C ATOM 802 CG HIS A 55 -5.437 2.070 -0.998 1.00 0.00 C ATOM 803 ND1 HIS A 55 -5.161 1.113 -0.045 1.00 0.00 N ATOM 804 CD2 HIS A 55 -6.781 2.233 -0.988 1.00 0.00 C ATOM 805 CE1 HIS A 55 -6.289 0.714 0.515 1.00 0.00 C ATOM 806 NE2 HIS A 55 -7.287 1.379 -0.040 1.00 0.00 N ATOM 0 H HIS A 55 -5.962 3.439 -3.622 1.00 0.00 H new ATOM 0 HA HIS A 55 -4.964 4.713 -1.229 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -4.253 2.181 -2.754 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -3.426 2.676 -1.290 1.00 0.00 H new ATOM 0 HD1 HIS A 55 -4.231 0.767 0.191 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -7.349 2.909 -1.610 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -6.380 -0.029 1.294 1.00 0.00 H new ATOM 815 N GLY A 56 -2.534 5.285 -1.829 1.00 0.00 N ATOM 816 CA GLY A 56 -1.314 5.941 -2.263 1.00 0.00 C ATOM 817 C GLY A 56 -0.144 5.657 -1.342 1.00 0.00 C ATOM 818 O GLY A 56 -0.188 5.972 -0.153 1.00 0.00 O ATOM 0 H GLY A 56 -2.627 5.177 -0.819 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -1.067 5.611 -3.272 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -1.481 7.017 -2.312 1.00 0.00 H new ATOM 822 N THR A 57 0.907 5.056 -1.892 1.00 0.00 N ATOM 823 CA THR A 57 2.093 4.726 -1.112 1.00 0.00 C ATOM 824 C THR A 57 3.344 4.734 -1.983 1.00 0.00 C ATOM 825 O THR A 57 3.258 4.792 -3.210 1.00 0.00 O ATOM 826 CB THR A 57 1.958 3.346 -0.440 1.00 0.00 C ATOM 827 OG1 THR A 57 2.786 3.286 0.726 1.00 0.00 O ATOM 828 CG2 THR A 57 2.348 2.235 -1.403 1.00 0.00 C ATOM 0 H THR A 57 0.961 4.788 -2.875 1.00 0.00 H new ATOM 0 HA THR A 57 2.186 5.490 -0.340 1.00 0.00 H new ATOM 0 HB THR A 57 0.916 3.207 -0.152 1.00 0.00 H new ATOM 0 HG1 THR A 57 3.674 2.953 0.480 1.00 0.00 H new ATOM 0 HG21 THR A 57 2.245 1.270 -0.906 1.00 0.00 H new ATOM 0 HG22 THR A 57 1.697 2.265 -2.276 1.00 0.00 H new ATOM 0 HG23 THR A 57 3.383 2.372 -1.717 1.00 0.00 H new ATOM 836 N HIS A 58 4.507 4.674 -1.342 1.00 0.00 N ATOM 837 CA HIS A 58 5.777 4.673 -2.059 1.00 0.00 C ATOM 838 C HIS A 58 5.868 3.475 -3.001 1.00 0.00 C ATOM 839 O HIS A 58 4.903 2.728 -3.165 1.00 0.00 O ATOM 840 CB HIS A 58 6.944 4.650 -1.073 1.00 0.00 C ATOM 841 CG HIS A 58 6.811 5.648 0.036 1.00 0.00 C ATOM 842 ND1 HIS A 58 5.967 5.468 1.113 1.00 0.00 N ATOM 843 CD2 HIS A 58 7.420 6.840 0.233 1.00 0.00 C ATOM 844 CE1 HIS A 58 6.063 6.508 1.922 1.00 0.00 C ATOM 845 NE2 HIS A 58 6.938 7.355 1.411 1.00 0.00 N ATOM 0 H HIS A 58 4.596 4.625 -0.327 1.00 0.00 H new ATOM 0 HA HIS A 58 5.831 5.585 -2.653 1.00 0.00 H new ATOM 0 HB2 HIS A 58 7.027 3.651 -0.644 1.00 0.00 H new ATOM 0 HB3 HIS A 58 7.870 4.842 -1.614 1.00 0.00 H new ATOM 0 HD2 HIS A 58 8.150 7.301 -0.416 1.00 0.00 H new ATOM 0 HE1 HIS A 58 5.518 6.643 2.845 1.00 0.00 H new ATOM 0 HE2 HIS A 58 7.211 8.247 1.824 1.00 0.00 H new ATOM 853 N ARG A 59 7.032 3.300 -3.616 1.00 0.00 N ATOM 854 CA ARG A 59 7.248 2.195 -4.543 1.00 0.00 C ATOM 855 C ARG A 59 7.796 0.972 -3.812 1.00 0.00 C ATOM 856 O ARG A 59 7.155 -0.078 -3.771 1.00 0.00 O ATOM 857 CB ARG A 59 8.213 2.613 -5.654 1.00 0.00 C ATOM 858 CG ARG A 59 7.987 1.880 -6.965 1.00 0.00 C ATOM 859 CD ARG A 59 8.811 0.604 -7.039 1.00 0.00 C ATOM 860 NE ARG A 59 10.228 0.880 -7.255 1.00 0.00 N ATOM 861 CZ ARG A 59 10.755 1.128 -8.449 1.00 0.00 C ATOM 862 NH1 ARG A 59 9.985 1.135 -9.529 1.00 0.00 N ATOM 863 NH2 ARG A 59 12.055 1.370 -8.565 1.00 0.00 N ATOM 0 H ARG A 59 7.841 3.909 -3.490 1.00 0.00 H new ATOM 0 HA ARG A 59 6.287 1.933 -4.986 1.00 0.00 H new ATOM 0 HB2 ARG A 59 8.114 3.685 -5.825 1.00 0.00 H new ATOM 0 HB3 ARG A 59 9.236 2.437 -5.321 1.00 0.00 H new ATOM 0 HG2 ARG A 59 6.929 1.638 -7.070 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.249 2.533 -7.798 1.00 0.00 H new ATOM 0 HD2 ARG A 59 8.688 0.039 -6.115 1.00 0.00 H new ATOM 0 HD3 ARG A 59 8.436 -0.023 -7.848 1.00 0.00 H new ATOM 0 HE ARG A 59 10.848 0.883 -6.445 1.00 0.00 H new ATOM 0 HH11 ARG A 59 8.986 0.950 -9.444 1.00 0.00 H new ATOM 0 HH12 ARG A 59 10.392 1.326 -10.444 1.00 0.00 H new ATOM 0 HH21 ARG A 59 12.650 1.366 -7.737 1.00 0.00 H new ATOM 0 HH22 ARG A 59 12.458 1.560 -9.482 1.00 0.00 H new ATOM 877 N ASP A 60 8.985 1.117 -3.238 1.00 0.00 N ATOM 878 CA ASP A 60 9.619 0.025 -2.508 1.00 0.00 C ATOM 879 C ASP A 60 8.867 -0.274 -1.215 1.00 0.00 C ATOM 880 O ASP A 60 9.087 -1.307 -0.581 1.00 0.00 O ATOM 881 CB ASP A 60 11.076 0.370 -2.196 1.00 0.00 C ATOM 882 CG ASP A 60 12.025 -0.082 -3.289 1.00 0.00 C ATOM 883 OD1 ASP A 60 11.592 -0.155 -4.458 1.00 0.00 O ATOM 884 OD2 ASP A 60 13.201 -0.361 -2.975 1.00 0.00 O ATOM 0 H ASP A 60 9.529 1.979 -3.264 1.00 0.00 H new ATOM 0 HA ASP A 60 9.590 -0.864 -3.138 1.00 0.00 H new ATOM 0 HB2 ASP A 60 11.170 1.447 -2.060 1.00 0.00 H new ATOM 0 HB3 ASP A 60 11.363 -0.097 -1.254 1.00 0.00 H new ATOM 889 N CYS A 61 7.979 0.636 -0.830 1.00 0.00 N ATOM 890 CA CYS A 61 7.194 0.471 0.388 1.00 0.00 C ATOM 891 C CYS A 61 6.081 -0.553 0.184 1.00 0.00 C ATOM 892 O CYS A 61 5.792 -1.356 1.071 1.00 0.00 O ATOM 893 CB CYS A 61 6.596 1.811 0.819 1.00 0.00 C ATOM 894 SG CYS A 61 5.667 1.742 2.385 1.00 0.00 S ATOM 0 H CYS A 61 7.785 1.496 -1.344 1.00 0.00 H new ATOM 0 HA CYS A 61 7.858 0.108 1.172 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.400 2.540 0.918 1.00 0.00 H new ATOM 0 HB3 CYS A 61 5.934 2.171 0.032 1.00 0.00 H new ATOM 0 HG CYS A 61 5.835 0.578 2.938 1.00 0.00 H new ATOM 899 N SER A 62 5.461 -0.519 -0.991 1.00 0.00 N ATOM 900 CA SER A 62 4.378 -1.441 -1.312 1.00 0.00 C ATOM 901 C SER A 62 4.929 -2.780 -1.792 1.00 0.00 C ATOM 902 O SER A 62 4.242 -3.536 -2.479 1.00 0.00 O ATOM 903 CB SER A 62 3.466 -0.838 -2.382 1.00 0.00 C ATOM 904 OG SER A 62 2.128 -1.273 -2.217 1.00 0.00 O ATOM 0 H SER A 62 5.690 0.138 -1.737 1.00 0.00 H new ATOM 0 HA SER A 62 3.798 -1.611 -0.405 1.00 0.00 H new ATOM 0 HB2 SER A 62 3.507 0.250 -2.328 1.00 0.00 H new ATOM 0 HB3 SER A 62 3.824 -1.122 -3.372 1.00 0.00 H new ATOM 0 HG SER A 62 1.644 -1.172 -3.063 1.00 0.00 H new ATOM 910 N SER A 63 6.174 -3.067 -1.424 1.00 0.00 N ATOM 911 CA SER A 63 6.820 -4.313 -1.820 1.00 0.00 C ATOM 912 C SER A 63 6.648 -4.563 -3.315 1.00 0.00 C ATOM 913 O SER A 63 6.155 -5.614 -3.729 1.00 0.00 O ATOM 914 CB SER A 63 6.242 -5.486 -1.026 1.00 0.00 C ATOM 915 OG SER A 63 4.999 -5.904 -1.564 1.00 0.00 O ATOM 0 H SER A 63 6.755 -2.454 -0.852 1.00 0.00 H new ATOM 0 HA SER A 63 7.885 -4.226 -1.604 1.00 0.00 H new ATOM 0 HB2 SER A 63 6.945 -6.319 -1.038 1.00 0.00 H new ATOM 0 HB3 SER A 63 6.111 -5.194 0.016 1.00 0.00 H new ATOM 0 HG SER A 63 5.138 -6.271 -2.462 1.00 0.00 H new ATOM 921 N LEU A 64 7.057 -3.590 -4.122 1.00 0.00 N ATOM 922 CA LEU A 64 6.949 -3.703 -5.573 1.00 0.00 C ATOM 923 C LEU A 64 8.291 -4.082 -6.190 1.00 0.00 C ATOM 924 O LEU A 64 9.319 -4.088 -5.512 1.00 0.00 O ATOM 925 CB LEU A 64 6.454 -2.385 -6.171 1.00 0.00 C ATOM 926 CG LEU A 64 5.211 -1.777 -5.519 1.00 0.00 C ATOM 927 CD1 LEU A 64 5.054 -0.320 -5.926 1.00 0.00 C ATOM 928 CD2 LEU A 64 3.970 -2.574 -5.892 1.00 0.00 C ATOM 0 H LEU A 64 7.466 -2.714 -3.797 1.00 0.00 H new ATOM 0 HA LEU A 64 6.230 -4.490 -5.800 1.00 0.00 H new ATOM 0 HB2 LEU A 64 7.263 -1.657 -6.114 1.00 0.00 H new ATOM 0 HB3 LEU A 64 6.244 -2.545 -7.228 1.00 0.00 H new ATOM 0 HG LEU A 64 5.334 -1.819 -4.437 1.00 0.00 H new ATOM 0 HD11 LEU A 64 4.165 0.096 -5.453 1.00 0.00 H new ATOM 0 HD12 LEU A 64 5.931 0.243 -5.608 1.00 0.00 H new ATOM 0 HD13 LEU A 64 4.953 -0.254 -7.009 1.00 0.00 H new ATOM 0 HD21 LEU A 64 3.095 -2.127 -5.419 1.00 0.00 H new ATOM 0 HD22 LEU A 64 3.843 -2.564 -6.974 1.00 0.00 H new ATOM 0 HD23 LEU A 64 4.082 -3.603 -5.550 1.00 0.00 H new ATOM 940 N ARG A 65 8.275 -4.397 -7.482 1.00 0.00 N ATOM 941 CA ARG A 65 9.490 -4.776 -8.191 1.00 0.00 C ATOM 942 C ARG A 65 10.101 -3.574 -8.905 1.00 0.00 C ATOM 943 O ARG A 65 9.428 -2.583 -9.191 1.00 0.00 O ATOM 944 CB ARG A 65 9.191 -5.885 -9.202 1.00 0.00 C ATOM 945 CG ARG A 65 9.117 -7.271 -8.581 1.00 0.00 C ATOM 946 CD ARG A 65 8.449 -8.266 -9.518 1.00 0.00 C ATOM 947 NE ARG A 65 7.072 -7.890 -9.823 1.00 0.00 N ATOM 948 CZ ARG A 65 6.731 -7.118 -10.849 1.00 0.00 C ATOM 949 NH1 ARG A 65 7.663 -6.643 -11.664 1.00 0.00 N ATOM 950 NH2 ARG A 65 5.455 -6.820 -11.062 1.00 0.00 N ATOM 0 H ARG A 65 7.433 -4.397 -8.058 1.00 0.00 H new ATOM 0 HA ARG A 65 10.208 -5.145 -7.458 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.245 -5.667 -9.698 1.00 0.00 H new ATOM 0 HB3 ARG A 65 9.963 -5.881 -9.971 1.00 0.00 H new ATOM 0 HG2 ARG A 65 10.122 -7.616 -8.338 1.00 0.00 H new ATOM 0 HG3 ARG A 65 8.562 -7.222 -7.644 1.00 0.00 H new ATOM 0 HD2 ARG A 65 9.020 -8.332 -10.444 1.00 0.00 H new ATOM 0 HD3 ARG A 65 8.462 -9.257 -9.064 1.00 0.00 H new ATOM 0 HE ARG A 65 6.331 -8.239 -9.215 1.00 0.00 H new ATOM 0 HH11 ARG A 65 8.644 -6.870 -11.504 1.00 0.00 H new ATOM 0 HH12 ARG A 65 7.398 -6.051 -12.451 1.00 0.00 H new ATOM 0 HH21 ARG A 65 4.735 -7.184 -10.438 1.00 0.00 H new ATOM 0 HH22 ARG A 65 5.194 -6.227 -11.850 1.00 0.00 H new ATOM 964 N PRO A 66 11.406 -3.661 -9.201 1.00 0.00 N ATOM 965 CA PRO A 66 12.136 -2.589 -9.885 1.00 0.00 C ATOM 966 C PRO A 66 11.716 -2.441 -11.343 1.00 0.00 C ATOM 967 O PRO A 66 12.213 -1.570 -12.056 1.00 0.00 O ATOM 968 CB PRO A 66 13.596 -3.040 -9.792 1.00 0.00 C ATOM 969 CG PRO A 66 13.528 -4.522 -9.661 1.00 0.00 C ATOM 970 CD PRO A 66 12.270 -4.812 -8.890 1.00 0.00 C ATOM 0 HA PRO A 66 11.947 -1.615 -9.435 1.00 0.00 H new ATOM 0 HB2 PRO A 66 14.158 -2.747 -10.679 1.00 0.00 H new ATOM 0 HB3 PRO A 66 14.095 -2.589 -8.934 1.00 0.00 H new ATOM 0 HG2 PRO A 66 13.504 -5.000 -10.640 1.00 0.00 H new ATOM 0 HG3 PRO A 66 14.403 -4.908 -9.139 1.00 0.00 H new ATOM 0 HD2 PRO A 66 11.815 -5.752 -9.202 1.00 0.00 H new ATOM 0 HD3 PRO A 66 12.464 -4.892 -7.820 1.00 0.00 H new ATOM 978 N ASN A 67 10.798 -3.297 -11.779 1.00 0.00 N ATOM 979 CA ASN A 67 10.311 -3.261 -13.154 1.00 0.00 C ATOM 980 C ASN A 67 8.787 -3.217 -13.190 1.00 0.00 C ATOM 981 O ASN A 67 8.170 -3.550 -14.201 1.00 0.00 O ATOM 982 CB ASN A 67 10.816 -4.481 -13.928 1.00 0.00 C ATOM 983 CG ASN A 67 12.320 -4.645 -13.831 1.00 0.00 C ATOM 984 OD1 ASN A 67 13.079 -3.748 -14.197 1.00 0.00 O ATOM 985 ND2 ASN A 67 12.758 -5.797 -13.335 1.00 0.00 N ATOM 0 H ASN A 67 10.376 -4.024 -11.201 1.00 0.00 H new ATOM 0 HA ASN A 67 10.694 -2.356 -13.625 1.00 0.00 H new ATOM 0 HB2 ASN A 67 10.330 -5.378 -13.544 1.00 0.00 H new ATOM 0 HB3 ASN A 67 10.530 -4.387 -14.976 1.00 0.00 H new ATOM 0 HD21 ASN A 67 13.760 -5.966 -13.245 1.00 0.00 H new ATOM 0 HD22 ASN A 67 12.092 -6.513 -13.044 1.00 0.00 H new ATOM 992 N SER A 68 8.186 -2.803 -12.079 1.00 0.00 N ATOM 993 CA SER A 68 6.733 -2.718 -11.981 1.00 0.00 C ATOM 994 C SER A 68 6.219 -1.437 -12.632 1.00 0.00 C ATOM 995 O SER A 68 6.711 -0.344 -12.352 1.00 0.00 O ATOM 996 CB SER A 68 6.295 -2.771 -10.517 1.00 0.00 C ATOM 997 OG SER A 68 4.929 -3.132 -10.406 1.00 0.00 O ATOM 0 H SER A 68 8.683 -2.521 -11.234 1.00 0.00 H new ATOM 0 HA SER A 68 6.307 -3.570 -12.510 1.00 0.00 H new ATOM 0 HB2 SER A 68 6.910 -3.491 -9.976 1.00 0.00 H new ATOM 0 HB3 SER A 68 6.457 -1.799 -10.050 1.00 0.00 H new ATOM 0 HG SER A 68 4.674 -3.161 -9.460 1.00 0.00 H new ATOM 1003 N LYS A 69 5.225 -1.581 -13.502 1.00 0.00 N ATOM 1004 CA LYS A 69 4.642 -0.437 -14.193 1.00 0.00 C ATOM 1005 C LYS A 69 3.508 0.172 -13.375 1.00 0.00 C ATOM 1006 O LYS A 69 3.496 1.375 -13.111 1.00 0.00 O ATOM 1007 CB LYS A 69 4.122 -0.858 -15.570 1.00 0.00 C ATOM 1008 CG LYS A 69 3.533 0.288 -16.374 1.00 0.00 C ATOM 1009 CD LYS A 69 2.964 -0.194 -17.697 1.00 0.00 C ATOM 1010 CE LYS A 69 4.057 -0.393 -18.736 1.00 0.00 C ATOM 1011 NZ LYS A 69 3.502 -0.815 -20.051 1.00 0.00 N ATOM 0 H LYS A 69 4.806 -2.479 -13.745 1.00 0.00 H new ATOM 0 HA LYS A 69 5.421 0.315 -14.319 1.00 0.00 H new ATOM 0 HB2 LYS A 69 4.939 -1.306 -16.136 1.00 0.00 H new ATOM 0 HB3 LYS A 69 3.362 -1.629 -15.442 1.00 0.00 H new ATOM 0 HG2 LYS A 69 2.748 0.774 -15.795 1.00 0.00 H new ATOM 0 HG3 LYS A 69 4.303 1.037 -16.559 1.00 0.00 H new ATOM 0 HD2 LYS A 69 2.431 -1.132 -17.544 1.00 0.00 H new ATOM 0 HD3 LYS A 69 2.237 0.529 -18.066 1.00 0.00 H new ATOM 0 HE2 LYS A 69 4.615 0.535 -18.858 1.00 0.00 H new ATOM 0 HE3 LYS A 69 4.762 -1.145 -18.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 4.278 -0.940 -20.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 2.991 -1.714 -19.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 2.848 -0.086 -20.402 1.00 0.00 H new ATOM 1025 N LYS A 70 2.557 -0.665 -12.974 1.00 0.00 N ATOM 1026 CA LYS A 70 1.420 -0.210 -12.183 1.00 0.00 C ATOM 1027 C LYS A 70 1.257 -1.059 -10.926 1.00 0.00 C ATOM 1028 O LYS A 70 1.621 -2.235 -10.909 1.00 0.00 O ATOM 1029 CB LYS A 70 0.138 -0.262 -13.017 1.00 0.00 C ATOM 1030 CG LYS A 70 -0.415 -1.665 -13.195 1.00 0.00 C ATOM 1031 CD LYS A 70 -1.360 -1.746 -14.382 1.00 0.00 C ATOM 1032 CE LYS A 70 -2.233 -2.990 -14.316 1.00 0.00 C ATOM 1033 NZ LYS A 70 -1.501 -4.205 -14.769 1.00 0.00 N ATOM 0 H LYS A 70 2.551 -1.663 -13.184 1.00 0.00 H new ATOM 0 HA LYS A 70 1.608 0.821 -11.882 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -0.620 0.361 -12.542 1.00 0.00 H new ATOM 0 HB3 LYS A 70 0.335 0.169 -13.999 1.00 0.00 H new ATOM 0 HG2 LYS A 70 0.408 -2.366 -13.335 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -0.941 -1.967 -12.289 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -1.992 -0.858 -14.407 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -0.784 -1.753 -15.307 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -2.581 -3.136 -13.293 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -3.118 -2.846 -14.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -2.130 -5.031 -14.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -1.191 -4.076 -15.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -0.671 -4.357 -14.161 1.00 0.00 H new ATOM 1047 N TRP A 71 0.706 -0.458 -9.879 1.00 0.00 N ATOM 1048 CA TRP A 71 0.493 -1.161 -8.619 1.00 0.00 C ATOM 1049 C TRP A 71 -0.981 -1.140 -8.226 1.00 0.00 C ATOM 1050 O TRP A 71 -1.714 -0.220 -8.585 1.00 0.00 O ATOM 1051 CB TRP A 71 1.337 -0.530 -7.510 1.00 0.00 C ATOM 1052 CG TRP A 71 0.743 -0.695 -6.144 1.00 0.00 C ATOM 1053 CD1 TRP A 71 0.778 -1.817 -5.366 1.00 0.00 C ATOM 1054 CD2 TRP A 71 0.025 0.292 -5.396 1.00 0.00 C ATOM 1055 NE1 TRP A 71 0.124 -1.587 -4.179 1.00 0.00 N ATOM 1056 CE2 TRP A 71 -0.346 -0.300 -4.173 1.00 0.00 C ATOM 1057 CE3 TRP A 71 -0.339 1.619 -5.640 1.00 0.00 C ATOM 1058 CZ2 TRP A 71 -1.064 0.390 -3.200 1.00 0.00 C ATOM 1059 CZ3 TRP A 71 -1.052 2.303 -4.673 1.00 0.00 C ATOM 1060 CH2 TRP A 71 -1.407 1.688 -3.465 1.00 0.00 C ATOM 0 H TRP A 71 0.398 0.514 -9.877 1.00 0.00 H new ATOM 0 HA TRP A 71 0.800 -2.198 -8.754 1.00 0.00 H new ATOM 0 HB2 TRP A 71 2.332 -0.976 -7.522 1.00 0.00 H new ATOM 0 HB3 TRP A 71 1.462 0.533 -7.718 1.00 0.00 H new ATOM 0 HD1 TRP A 71 1.250 -2.748 -5.643 1.00 0.00 H new ATOM 0 HE1 TRP A 71 0.008 -2.264 -3.425 1.00 0.00 H new ATOM 0 HE3 TRP A 71 -0.068 2.102 -6.567 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 -1.340 -0.082 -2.269 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 -1.340 3.328 -4.852 1.00 0.00 H new ATOM 0 HH2 TRP A 71 -1.962 2.250 -2.728 1.00 0.00 H new ATOM 1071 N GLU A 72 -1.406 -2.161 -7.488 1.00 0.00 N ATOM 1072 CA GLU A 72 -2.793 -2.259 -7.049 1.00 0.00 C ATOM 1073 C GLU A 72 -2.885 -2.225 -5.526 1.00 0.00 C ATOM 1074 O GLU A 72 -1.983 -2.690 -4.828 1.00 0.00 O ATOM 1075 CB GLU A 72 -3.431 -3.544 -7.581 1.00 0.00 C ATOM 1076 CG GLU A 72 -3.438 -3.637 -9.097 1.00 0.00 C ATOM 1077 CD GLU A 72 -2.190 -4.300 -9.647 1.00 0.00 C ATOM 1078 OE1 GLU A 72 -1.173 -4.341 -8.923 1.00 0.00 O ATOM 1079 OE2 GLU A 72 -2.230 -4.778 -10.800 1.00 0.00 O ATOM 0 H GLU A 72 -0.811 -2.931 -7.182 1.00 0.00 H new ATOM 0 HA GLU A 72 -3.335 -1.401 -7.448 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -2.894 -4.401 -7.175 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -4.456 -3.609 -7.217 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -4.315 -4.199 -9.419 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -3.529 -2.636 -9.518 1.00 0.00 H new ATOM 1086 N CYS A 73 -3.981 -1.673 -5.017 1.00 0.00 N ATOM 1087 CA CYS A 73 -4.192 -1.577 -3.577 1.00 0.00 C ATOM 1088 C CYS A 73 -4.734 -2.889 -3.019 1.00 0.00 C ATOM 1089 O CYS A 73 -5.215 -3.742 -3.764 1.00 0.00 O ATOM 1090 CB CYS A 73 -5.159 -0.435 -3.258 1.00 0.00 C ATOM 1091 SG CYS A 73 -6.897 -0.797 -3.666 1.00 0.00 S ATOM 0 H CYS A 73 -4.738 -1.285 -5.580 1.00 0.00 H new ATOM 0 HA CYS A 73 -3.231 -1.372 -3.106 1.00 0.00 H new ATOM 0 HB2 CYS A 73 -5.088 -0.199 -2.196 1.00 0.00 H new ATOM 0 HB3 CYS A 73 -4.846 0.455 -3.804 1.00 0.00 H new ATOM 0 HG CYS A 73 -7.374 0.154 -4.413 1.00 0.00 H new ATOM 1096 N ASN A 74 -4.653 -3.044 -1.701 1.00 0.00 N ATOM 1097 CA ASN A 74 -5.135 -4.252 -1.042 1.00 0.00 C ATOM 1098 C ASN A 74 -6.578 -4.548 -1.437 1.00 0.00 C ATOM 1099 O ASN A 74 -6.874 -5.605 -1.994 1.00 0.00 O ATOM 1100 CB ASN A 74 -5.030 -4.105 0.478 1.00 0.00 C ATOM 1101 CG ASN A 74 -5.618 -5.292 1.215 1.00 0.00 C ATOM 1102 OD1 ASN A 74 -5.126 -6.415 1.100 1.00 0.00 O ATOM 1103 ND2 ASN A 74 -6.678 -5.049 1.977 1.00 0.00 N ATOM 0 H ASN A 74 -4.258 -2.348 -1.069 1.00 0.00 H new ATOM 0 HA ASN A 74 -4.511 -5.086 -1.364 1.00 0.00 H new ATOM 0 HB2 ASN A 74 -3.983 -3.989 0.758 1.00 0.00 H new ATOM 0 HB3 ASN A 74 -5.545 -3.196 0.789 1.00 0.00 H new ATOM 0 HD21 ASN A 74 -7.118 -5.809 2.496 1.00 0.00 H new ATOM 0 HD22 ASN A 74 -7.053 -4.103 2.043 1.00 0.00 H new ATOM 1110 N GLU A 75 -7.471 -3.608 -1.146 1.00 0.00 N ATOM 1111 CA GLU A 75 -8.883 -3.769 -1.471 1.00 0.00 C ATOM 1112 C GLU A 75 -9.056 -4.477 -2.812 1.00 0.00 C ATOM 1113 O GLU A 75 -9.887 -5.374 -2.951 1.00 0.00 O ATOM 1114 CB GLU A 75 -9.580 -2.407 -1.507 1.00 0.00 C ATOM 1115 CG GLU A 75 -11.063 -2.473 -1.183 1.00 0.00 C ATOM 1116 CD GLU A 75 -11.327 -2.752 0.284 1.00 0.00 C ATOM 1117 OE1 GLU A 75 -10.793 -2.009 1.134 1.00 0.00 O ATOM 1118 OE2 GLU A 75 -12.067 -3.712 0.582 1.00 0.00 O ATOM 0 H GLU A 75 -7.242 -2.727 -0.686 1.00 0.00 H new ATOM 0 HA GLU A 75 -9.340 -4.382 -0.694 1.00 0.00 H new ATOM 0 HB2 GLU A 75 -9.091 -1.739 -0.797 1.00 0.00 H new ATOM 0 HB3 GLU A 75 -9.452 -1.969 -2.497 1.00 0.00 H new ATOM 0 HG2 GLU A 75 -11.534 -1.530 -1.460 1.00 0.00 H new ATOM 0 HG3 GLU A 75 -11.529 -3.252 -1.787 1.00 0.00 H new ATOM 1125 N CYS A 76 -8.264 -4.066 -3.797 1.00 0.00 N ATOM 1126 CA CYS A 76 -8.328 -4.658 -5.127 1.00 0.00 C ATOM 1127 C CYS A 76 -7.682 -6.041 -5.139 1.00 0.00 C ATOM 1128 O CYS A 76 -8.319 -7.034 -5.491 1.00 0.00 O ATOM 1129 CB CYS A 76 -7.636 -3.751 -6.146 1.00 0.00 C ATOM 1130 SG CYS A 76 -8.552 -2.222 -6.524 1.00 0.00 S ATOM 0 H CYS A 76 -7.570 -3.325 -3.698 1.00 0.00 H new ATOM 0 HA CYS A 76 -9.378 -4.764 -5.400 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -6.648 -3.486 -5.769 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -7.485 -4.309 -7.070 1.00 0.00 H new ATOM 0 HG CYS A 76 -8.262 -1.313 -5.641 1.00 0.00 H new ATOM 1135 N LEU A 77 -6.412 -6.097 -4.751 1.00 0.00 N ATOM 1136 CA LEU A 77 -5.678 -7.357 -4.716 1.00 0.00 C ATOM 1137 C LEU A 77 -6.584 -8.503 -4.276 1.00 0.00 C ATOM 1138 O LEU A 77 -7.556 -8.313 -3.544 1.00 0.00 O ATOM 1139 CB LEU A 77 -4.481 -7.247 -3.770 1.00 0.00 C ATOM 1140 CG LEU A 77 -3.316 -6.387 -4.261 1.00 0.00 C ATOM 1141 CD1 LEU A 77 -2.239 -6.286 -3.191 1.00 0.00 C ATOM 1142 CD2 LEU A 77 -2.738 -6.955 -5.549 1.00 0.00 C ATOM 0 H LEU A 77 -5.870 -5.285 -4.456 1.00 0.00 H new ATOM 0 HA LEU A 77 -5.319 -7.568 -5.723 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -4.830 -6.843 -2.820 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -4.107 -8.251 -3.571 1.00 0.00 H new ATOM 0 HG LEU A 77 -3.692 -5.385 -4.466 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -1.418 -5.670 -3.558 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -2.659 -5.833 -2.293 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -1.867 -7.283 -2.954 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -1.910 -6.330 -5.883 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -2.378 -7.968 -5.371 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -3.511 -6.974 -6.317 1.00 0.00 H new