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 167:sc= 0.0702 USER MOD Set 1.2: A 52 CYS SG : rot 180:sc= -0.514 USER MOD Set 1.3: A 55 HIS : no HD1:sc= -8.49! C(o=-12!,f=-12!) USER MOD Set 1.4: A 73 CYS SG : rot -51:sc= -2.55! USER MOD Set 1.5: A 76 CYS SG : rot 77:sc= -0.182 USER MOD Set 2.1: A 24 CYS SG : rot 166:sc= 0.203 USER MOD Set 2.2: A 29 CYS SG : rot 59:sc= -0.33 USER MOD Set 2.3: A 61 CYS SG : rot -8:sc= -5.69! USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -1.82 K(o=-1.8,f=-4!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot -51:sc= 0.0112 USER MOD Single : A 57 THR OG1 : rot 100:sc= -0.845 USER MOD Single : A 58 HIS : no HD1:sc= -2.63 X(o=-2.6,f=-3!) USER MOD Single : A 62 SER OG : rot 156:sc= 1.47 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 67 ASN : amide:sc= -0.713 K(o=-0.71,f=-7.1!) 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+ -139:sc= 0.0692 (180deg=-0.00501) USER MOD Single : A 74 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 294 N ARG A 22 -3.881 10.672 -0.263 1.00 0.00 N ATOM 295 CA ARG A 22 -2.447 10.783 -0.024 1.00 0.00 C ATOM 296 C ARG A 22 -2.084 10.261 1.363 1.00 0.00 C ATOM 297 O ARG A 22 -1.881 11.038 2.296 1.00 0.00 O ATOM 298 CB ARG A 22 -1.996 12.238 -0.167 1.00 0.00 C ATOM 299 CG ARG A 22 -2.520 12.918 -1.422 1.00 0.00 C ATOM 300 CD ARG A 22 -1.563 12.743 -2.591 1.00 0.00 C ATOM 301 NE ARG A 22 -0.280 13.398 -2.351 1.00 0.00 N ATOM 302 CZ ARG A 22 -0.112 14.716 -2.372 1.00 0.00 C ATOM 303 NH1 ARG A 22 -1.141 15.514 -2.622 1.00 0.00 N ATOM 304 NH2 ARG A 22 1.086 15.237 -2.144 1.00 0.00 N ATOM 0 HA ARG A 22 -1.932 10.175 -0.768 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.328 12.800 0.706 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.907 12.273 -0.173 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.494 12.503 -1.682 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.668 13.980 -1.227 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.400 11.680 -2.770 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.016 13.152 -3.494 1.00 0.00 H new ATOM 0 HE ARG A 22 0.532 12.812 -2.157 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.064 15.116 -2.799 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.010 16.525 -2.638 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.880 14.626 -1.952 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.214 16.249 -2.160 1.00 0.00 H new ATOM 318 N HIS A 23 -2.005 8.940 1.490 1.00 0.00 N ATOM 319 CA HIS A 23 -1.666 8.314 2.763 1.00 0.00 C ATOM 320 C HIS A 23 -1.010 6.955 2.542 1.00 0.00 C ATOM 321 O HIS A 23 -1.539 6.107 1.822 1.00 0.00 O ATOM 322 CB HIS A 23 -2.918 8.154 3.626 1.00 0.00 C ATOM 323 CG HIS A 23 -2.711 7.284 4.827 1.00 0.00 C ATOM 324 ND1 HIS A 23 -3.516 6.204 5.122 1.00 0.00 N ATOM 325 CD2 HIS A 23 -1.782 7.338 5.810 1.00 0.00 C ATOM 326 CE1 HIS A 23 -3.092 5.633 6.236 1.00 0.00 C ATOM 327 NE2 HIS A 23 -2.040 6.302 6.673 1.00 0.00 N ATOM 0 H HIS A 23 -2.171 8.283 0.728 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.957 8.961 3.280 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -3.251 9.139 3.954 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -3.718 7.733 3.017 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -0.985 8.062 5.899 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -3.531 4.767 6.709 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -1.506 6.084 7.515 1.00 0.00 H new ATOM 336 N CYS A 24 0.147 6.753 3.165 1.00 0.00 N ATOM 337 CA CYS A 24 0.877 5.498 3.037 1.00 0.00 C ATOM 338 C CYS A 24 0.158 4.372 3.774 1.00 0.00 C ATOM 339 O CYS A 24 0.084 4.370 5.003 1.00 0.00 O ATOM 340 CB CYS A 24 2.299 5.653 3.580 1.00 0.00 C ATOM 341 SG CYS A 24 3.090 4.081 4.051 1.00 0.00 S ATOM 0 H CYS A 24 0.599 7.444 3.764 1.00 0.00 H new ATOM 0 HA CYS A 24 0.926 5.241 1.979 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.913 6.145 2.826 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.275 6.310 4.449 1.00 0.00 H new ATOM 0 HG CYS A 24 4.365 4.270 4.219 1.00 0.00 H new ATOM 346 N ASP A 25 -0.370 3.418 3.016 1.00 0.00 N ATOM 347 CA ASP A 25 -1.082 2.286 3.596 1.00 0.00 C ATOM 348 C ASP A 25 -0.482 0.966 3.122 1.00 0.00 C ATOM 349 O ASP A 25 -1.173 -0.050 3.047 1.00 0.00 O ATOM 350 CB ASP A 25 -2.565 2.347 3.230 1.00 0.00 C ATOM 351 CG ASP A 25 -3.427 1.525 4.168 1.00 0.00 C ATOM 352 OD1 ASP A 25 -3.537 1.900 5.355 1.00 0.00 O ATOM 353 OD2 ASP A 25 -3.993 0.508 3.716 1.00 0.00 O ATOM 0 H ASP A 25 -0.318 3.406 1.997 1.00 0.00 H new ATOM 0 HA ASP A 25 -0.981 2.342 4.680 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.899 3.384 3.250 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -2.699 1.988 2.210 1.00 0.00 H new ATOM 358 N ALA A 26 0.808 0.989 2.803 1.00 0.00 N ATOM 359 CA ALA A 26 1.501 -0.206 2.337 1.00 0.00 C ATOM 360 C ALA A 26 1.684 -1.211 3.469 1.00 0.00 C ATOM 361 O ALA A 26 1.453 -0.912 4.641 1.00 0.00 O ATOM 362 CB ALA A 26 2.849 0.166 1.736 1.00 0.00 C ATOM 0 H ALA A 26 1.394 1.822 2.859 1.00 0.00 H new ATOM 0 HA ALA A 26 0.888 -0.674 1.566 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.355 -0.736 1.392 1.00 0.00 H new ATOM 0 HB2 ALA A 26 2.698 0.841 0.893 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.460 0.660 2.491 1.00 0.00 H new ATOM 368 N PRO A 27 2.108 -2.433 3.114 1.00 0.00 N ATOM 369 CA PRO A 27 2.330 -3.508 4.086 1.00 0.00 C ATOM 370 C PRO A 27 3.538 -3.241 4.978 1.00 0.00 C ATOM 371 O PRO A 27 3.510 -3.522 6.177 1.00 0.00 O ATOM 372 CB PRO A 27 2.576 -4.736 3.207 1.00 0.00 C ATOM 373 CG PRO A 27 3.088 -4.186 1.921 1.00 0.00 C ATOM 374 CD PRO A 27 2.403 -2.860 1.736 1.00 0.00 C ATOM 0 HA PRO A 27 1.489 -3.619 4.771 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.299 -5.411 3.664 1.00 0.00 H new ATOM 0 HB3 PRO A 27 1.659 -5.305 3.057 1.00 0.00 H new ATOM 0 HG2 PRO A 27 4.171 -4.065 1.952 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.866 -4.859 1.093 1.00 0.00 H new ATOM 0 HD2 PRO A 27 3.045 -2.144 1.222 1.00 0.00 H new ATOM 0 HD3 PRO A 27 1.494 -2.957 1.142 1.00 0.00 H new ATOM 382 N ILE A 28 4.596 -2.697 4.387 1.00 0.00 N ATOM 383 CA ILE A 28 5.813 -2.391 5.129 1.00 0.00 C ATOM 384 C ILE A 28 6.463 -1.111 4.615 1.00 0.00 C ATOM 385 O ILE A 28 6.590 -0.908 3.407 1.00 0.00 O ATOM 386 CB ILE A 28 6.831 -3.543 5.040 1.00 0.00 C ATOM 387 CG1 ILE A 28 6.198 -4.850 5.520 1.00 0.00 C ATOM 388 CG2 ILE A 28 8.072 -3.217 5.857 1.00 0.00 C ATOM 389 CD1 ILE A 28 5.847 -4.848 6.991 1.00 0.00 C ATOM 0 H ILE A 28 4.635 -2.459 3.396 1.00 0.00 H new ATOM 0 HA ILE A 28 5.522 -2.254 6.171 1.00 0.00 H new ATOM 0 HB ILE A 28 7.128 -3.667 3.999 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.295 -5.041 4.940 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.886 -5.672 5.320 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.782 -4.041 5.784 1.00 0.00 H new ATOM 0 HG22 ILE A 28 8.532 -2.306 5.473 1.00 0.00 H new ATOM 0 HG23 ILE A 28 7.793 -3.070 6.900 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.403 -5.806 7.260 1.00 0.00 H new ATOM 0 HD12 ILE A 28 6.750 -4.688 7.580 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.135 -4.048 7.194 1.00 0.00 H new ATOM 401 N CYS A 29 6.876 -0.251 5.540 1.00 0.00 N ATOM 402 CA CYS A 29 7.515 1.009 5.182 1.00 0.00 C ATOM 403 C CYS A 29 8.936 1.074 5.734 1.00 0.00 C ATOM 404 O CYS A 29 9.156 0.911 6.935 1.00 0.00 O ATOM 405 CB CYS A 29 6.696 2.189 5.711 1.00 0.00 C ATOM 406 SG CYS A 29 6.822 3.696 4.695 1.00 0.00 S ATOM 0 H CYS A 29 6.779 -0.404 6.544 1.00 0.00 H new ATOM 0 HA CYS A 29 7.563 1.067 4.095 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.649 1.892 5.773 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.023 2.419 6.725 1.00 0.00 H new ATOM 0 HG CYS A 29 6.428 3.437 3.484 1.00 0.00 H new ATOM 411 N LEU A 30 9.898 1.314 4.850 1.00 0.00 N ATOM 412 CA LEU A 30 11.299 1.401 5.247 1.00 0.00 C ATOM 413 C LEU A 30 11.705 2.850 5.495 1.00 0.00 C ATOM 414 O LEU A 30 12.652 3.123 6.233 1.00 0.00 O ATOM 415 CB LEU A 30 12.194 0.785 4.171 1.00 0.00 C ATOM 416 CG LEU A 30 11.685 -0.509 3.535 1.00 0.00 C ATOM 417 CD1 LEU A 30 12.114 -0.592 2.078 1.00 0.00 C ATOM 418 CD2 LEU A 30 12.188 -1.718 4.311 1.00 0.00 C ATOM 0 H LEU A 30 9.733 1.452 3.853 1.00 0.00 H new ATOM 0 HA LEU A 30 11.423 0.844 6.176 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.339 1.522 3.381 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.173 0.591 4.609 1.00 0.00 H new ATOM 0 HG LEU A 30 10.596 -0.506 3.572 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.743 -1.519 1.642 1.00 0.00 H new ATOM 0 HD12 LEU A 30 11.705 0.256 1.529 1.00 0.00 H new ATOM 0 HD13 LEU A 30 13.202 -0.573 2.017 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.816 -2.630 3.844 1.00 0.00 H new ATOM 0 HD22 LEU A 30 13.278 -1.726 4.306 1.00 0.00 H new ATOM 0 HD23 LEU A 30 11.831 -1.665 5.339 1.00 0.00 H new ATOM 430 N TYR A 31 10.983 3.776 4.874 1.00 0.00 N ATOM 431 CA TYR A 31 11.268 5.198 5.026 1.00 0.00 C ATOM 432 C TYR A 31 11.080 5.639 6.475 1.00 0.00 C ATOM 433 O TYR A 31 9.964 5.641 6.994 1.00 0.00 O ATOM 434 CB TYR A 31 10.364 6.022 4.109 1.00 0.00 C ATOM 435 CG TYR A 31 10.979 7.333 3.671 1.00 0.00 C ATOM 436 CD1 TYR A 31 12.192 7.363 2.995 1.00 0.00 C ATOM 437 CD2 TYR A 31 10.345 8.541 3.934 1.00 0.00 C ATOM 438 CE1 TYR A 31 12.757 8.558 2.594 1.00 0.00 C ATOM 439 CE2 TYR A 31 10.902 9.741 3.536 1.00 0.00 C ATOM 440 CZ TYR A 31 12.108 9.744 2.867 1.00 0.00 C ATOM 441 OH TYR A 31 12.667 10.937 2.468 1.00 0.00 O ATOM 0 H TYR A 31 10.196 3.567 4.260 1.00 0.00 H new ATOM 0 HA TYR A 31 12.308 5.366 4.746 1.00 0.00 H new ATOM 0 HB2 TYR A 31 10.121 5.431 3.226 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.425 6.225 4.625 1.00 0.00 H new ATOM 0 HD1 TYR A 31 12.702 6.436 2.779 1.00 0.00 H new ATOM 0 HD2 TYR A 31 9.401 8.542 4.458 1.00 0.00 H new ATOM 0 HE1 TYR A 31 13.701 8.564 2.070 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.396 10.671 3.748 1.00 0.00 H new ATOM 0 HH TYR A 31 12.084 11.677 2.736 1.00 0.00 H new ATOM 451 N GLU A 32 12.180 6.013 7.121 1.00 0.00 N ATOM 452 CA GLU A 32 12.137 6.456 8.509 1.00 0.00 C ATOM 453 C GLU A 32 10.901 7.313 8.768 1.00 0.00 C ATOM 454 O GLU A 32 10.167 7.087 9.730 1.00 0.00 O ATOM 455 CB GLU A 32 13.400 7.246 8.855 1.00 0.00 C ATOM 456 CG GLU A 32 13.451 7.711 10.301 1.00 0.00 C ATOM 457 CD GLU A 32 14.248 8.989 10.476 1.00 0.00 C ATOM 458 OE1 GLU A 32 15.493 8.928 10.391 1.00 0.00 O ATOM 459 OE2 GLU A 32 13.628 10.050 10.697 1.00 0.00 O ATOM 0 H GLU A 32 13.111 6.018 6.705 1.00 0.00 H new ATOM 0 HA GLU A 32 12.085 5.572 9.144 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.273 6.626 8.651 1.00 0.00 H new ATOM 0 HB3 GLU A 32 13.465 8.115 8.200 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.435 7.868 10.664 1.00 0.00 H new ATOM 0 HG3 GLU A 32 13.891 6.926 10.916 1.00 0.00 H new ATOM 466 N GLN A 33 10.679 8.298 7.903 1.00 0.00 N ATOM 467 CA GLN A 33 9.533 9.190 8.039 1.00 0.00 C ATOM 468 C GLN A 33 8.225 8.410 7.961 1.00 0.00 C ATOM 469 O GLN A 33 7.264 8.719 8.665 1.00 0.00 O ATOM 470 CB GLN A 33 9.566 10.265 6.952 1.00 0.00 C ATOM 471 CG GLN A 33 10.312 11.524 7.365 1.00 0.00 C ATOM 472 CD GLN A 33 11.582 11.224 8.136 1.00 0.00 C ATOM 473 OE1 GLN A 33 11.538 10.682 9.240 1.00 0.00 O ATOM 474 NE2 GLN A 33 12.724 11.576 7.556 1.00 0.00 N ATOM 0 H GLN A 33 11.277 8.498 7.101 1.00 0.00 H new ATOM 0 HA GLN A 33 9.591 9.670 9.016 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.034 9.852 6.058 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.543 10.530 6.683 1.00 0.00 H new ATOM 0 HG2 GLN A 33 10.560 12.103 6.475 1.00 0.00 H new ATOM 0 HG3 GLN A 33 9.658 12.145 7.977 1.00 0.00 H new ATOM 0 HE21 GLN A 33 12.714 12.023 6.639 1.00 0.00 H new ATOM 0 HE22 GLN A 33 13.611 11.399 8.027 1.00 0.00 H new ATOM 483 N GLY A 34 8.195 7.399 7.099 1.00 0.00 N ATOM 484 CA GLY A 34 6.999 6.591 6.944 1.00 0.00 C ATOM 485 C GLY A 34 5.737 7.429 6.882 1.00 0.00 C ATOM 486 O GLY A 34 4.703 7.048 7.430 1.00 0.00 O ATOM 0 H GLY A 34 8.977 7.125 6.505 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.082 5.996 6.034 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.926 5.891 7.777 1.00 0.00 H new ATOM 490 N ARG A 35 5.822 8.575 6.214 1.00 0.00 N ATOM 491 CA ARG A 35 4.679 9.471 6.085 1.00 0.00 C ATOM 492 C ARG A 35 4.287 9.644 4.620 1.00 0.00 C ATOM 493 O ARG A 35 4.841 8.990 3.737 1.00 0.00 O ATOM 494 CB ARG A 35 5.000 10.833 6.703 1.00 0.00 C ATOM 495 CG ARG A 35 5.667 11.799 5.736 1.00 0.00 C ATOM 496 CD ARG A 35 6.391 12.914 6.474 1.00 0.00 C ATOM 497 NE ARG A 35 5.470 13.756 7.233 1.00 0.00 N ATOM 498 CZ ARG A 35 5.829 14.888 7.827 1.00 0.00 C ATOM 499 NH1 ARG A 35 7.083 15.312 7.750 1.00 0.00 N ATOM 500 NH2 ARG A 35 4.933 15.599 8.500 1.00 0.00 N ATOM 0 H ARG A 35 6.670 8.905 5.754 1.00 0.00 H new ATOM 0 HA ARG A 35 3.838 9.027 6.618 1.00 0.00 H new ATOM 0 HB2 ARG A 35 4.078 11.281 7.073 1.00 0.00 H new ATOM 0 HB3 ARG A 35 5.651 10.687 7.565 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.375 11.257 5.109 1.00 0.00 H new ATOM 0 HG3 ARG A 35 4.916 12.228 5.072 1.00 0.00 H new ATOM 0 HD2 ARG A 35 7.128 12.482 7.151 1.00 0.00 H new ATOM 0 HD3 ARG A 35 6.937 13.528 5.758 1.00 0.00 H new ATOM 0 HE ARG A 35 4.498 13.458 7.311 1.00 0.00 H new ATOM 0 HH11 ARG A 35 7.774 14.768 7.234 1.00 0.00 H new ATOM 0 HH12 ARG A 35 7.356 16.182 8.207 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.967 15.276 8.561 1.00 0.00 H new ATOM 0 HH22 ARG A 35 5.210 16.468 8.956 1.00 0.00 H new ATOM 514 N ASP A 36 3.328 10.529 4.371 1.00 0.00 N ATOM 515 CA ASP A 36 2.861 10.789 3.014 1.00 0.00 C ATOM 516 C ASP A 36 3.842 11.687 2.265 1.00 0.00 C ATOM 517 O ASP A 36 3.441 12.646 1.606 1.00 0.00 O ATOM 518 CB ASP A 36 1.477 11.438 3.044 1.00 0.00 C ATOM 519 CG ASP A 36 1.485 12.788 3.733 1.00 0.00 C ATOM 520 OD1 ASP A 36 2.212 12.937 4.737 1.00 0.00 O ATOM 521 OD2 ASP A 36 0.763 13.696 3.268 1.00 0.00 O ATOM 0 H ASP A 36 2.859 11.078 5.091 1.00 0.00 H new ATOM 0 HA ASP A 36 2.795 9.836 2.489 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.112 11.556 2.024 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.780 10.776 3.557 1.00 0.00 H new ATOM 526 N SER A 37 5.128 11.369 2.373 1.00 0.00 N ATOM 527 CA SER A 37 6.166 12.150 1.710 1.00 0.00 C ATOM 528 C SER A 37 6.817 11.346 0.588 1.00 0.00 C ATOM 529 O SER A 37 7.330 10.249 0.812 1.00 0.00 O ATOM 530 CB SER A 37 7.227 12.589 2.720 1.00 0.00 C ATOM 531 OG SER A 37 7.823 13.815 2.334 1.00 0.00 O ATOM 0 H SER A 37 5.476 10.577 2.913 1.00 0.00 H new ATOM 0 HA SER A 37 5.700 13.035 1.276 1.00 0.00 H new ATOM 0 HB2 SER A 37 6.773 12.696 3.705 1.00 0.00 H new ATOM 0 HB3 SER A 37 7.994 11.819 2.804 1.00 0.00 H new ATOM 0 HG SER A 37 8.496 14.074 2.997 1.00 0.00 H new ATOM 537 N PHE A 38 6.792 11.900 -0.619 1.00 0.00 N ATOM 538 CA PHE A 38 7.378 11.235 -1.778 1.00 0.00 C ATOM 539 C PHE A 38 8.120 12.235 -2.660 1.00 0.00 C ATOM 540 O PHE A 38 8.003 13.446 -2.477 1.00 0.00 O ATOM 541 CB PHE A 38 6.292 10.528 -2.590 1.00 0.00 C ATOM 542 CG PHE A 38 5.265 9.834 -1.742 1.00 0.00 C ATOM 543 CD1 PHE A 38 4.343 10.566 -1.010 1.00 0.00 C ATOM 544 CD2 PHE A 38 5.221 8.451 -1.676 1.00 0.00 C ATOM 545 CE1 PHE A 38 3.396 9.931 -0.229 1.00 0.00 C ATOM 546 CE2 PHE A 38 4.276 7.811 -0.897 1.00 0.00 C ATOM 547 CZ PHE A 38 3.363 8.551 -0.171 1.00 0.00 C ATOM 0 H PHE A 38 6.373 12.808 -0.821 1.00 0.00 H new ATOM 0 HA PHE A 38 8.092 10.494 -1.419 1.00 0.00 H new ATOM 0 HB2 PHE A 38 5.792 11.258 -3.227 1.00 0.00 H new ATOM 0 HB3 PHE A 38 6.760 9.798 -3.250 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.365 11.645 -1.051 1.00 0.00 H new ATOM 0 HD2 PHE A 38 5.933 7.867 -2.240 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.682 10.513 0.335 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.251 6.732 -0.856 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.625 8.052 0.440 1.00 0.00 H new ATOM 557 N GLU A 39 8.883 11.717 -3.618 1.00 0.00 N ATOM 558 CA GLU A 39 9.645 12.564 -4.528 1.00 0.00 C ATOM 559 C GLU A 39 9.105 12.457 -5.951 1.00 0.00 C ATOM 560 O GLU A 39 8.348 11.540 -6.272 1.00 0.00 O ATOM 561 CB GLU A 39 11.125 12.177 -4.502 1.00 0.00 C ATOM 562 CG GLU A 39 11.410 10.818 -5.117 1.00 0.00 C ATOM 563 CD GLU A 39 12.850 10.381 -4.927 1.00 0.00 C ATOM 564 OE1 GLU A 39 13.756 11.111 -5.380 1.00 0.00 O ATOM 565 OE2 GLU A 39 13.069 9.310 -4.324 1.00 0.00 O ATOM 0 H GLU A 39 8.990 10.716 -3.784 1.00 0.00 H new ATOM 0 HA GLU A 39 9.541 13.597 -4.195 1.00 0.00 H new ATOM 0 HB2 GLU A 39 11.699 12.935 -5.035 1.00 0.00 H new ATOM 0 HB3 GLU A 39 11.474 12.180 -3.469 1.00 0.00 H new ATOM 0 HG2 GLU A 39 10.747 10.076 -4.672 1.00 0.00 H new ATOM 0 HG3 GLU A 39 11.182 10.851 -6.182 1.00 0.00 H new ATOM 572 N ASP A 40 9.500 13.400 -6.800 1.00 0.00 N ATOM 573 CA ASP A 40 9.057 13.412 -8.189 1.00 0.00 C ATOM 574 C ASP A 40 9.317 12.064 -8.854 1.00 0.00 C ATOM 575 O ASP A 40 8.511 11.590 -9.653 1.00 0.00 O ATOM 576 CB ASP A 40 9.768 14.523 -8.964 1.00 0.00 C ATOM 577 CG ASP A 40 8.928 15.063 -10.104 1.00 0.00 C ATOM 578 OD1 ASP A 40 8.737 14.331 -11.098 1.00 0.00 O ATOM 579 OD2 ASP A 40 8.461 16.217 -10.003 1.00 0.00 O ATOM 0 H ASP A 40 10.126 14.166 -6.550 1.00 0.00 H new ATOM 0 HA ASP A 40 7.984 13.601 -8.201 1.00 0.00 H new ATOM 0 HB2 ASP A 40 10.015 15.336 -8.282 1.00 0.00 H new ATOM 0 HB3 ASP A 40 10.709 14.141 -9.359 1.00 0.00 H new ATOM 584 N GLU A 41 10.450 11.453 -8.519 1.00 0.00 N ATOM 585 CA GLU A 41 10.816 10.161 -9.086 1.00 0.00 C ATOM 586 C GLU A 41 11.837 9.449 -8.203 1.00 0.00 C ATOM 587 O GLU A 41 12.814 10.050 -7.758 1.00 0.00 O ATOM 588 CB GLU A 41 11.382 10.340 -10.497 1.00 0.00 C ATOM 589 CG GLU A 41 10.387 10.931 -11.481 1.00 0.00 C ATOM 590 CD GLU A 41 10.895 10.906 -12.910 1.00 0.00 C ATOM 591 OE1 GLU A 41 11.785 11.717 -13.238 1.00 0.00 O ATOM 592 OE2 GLU A 41 10.402 10.073 -13.699 1.00 0.00 O ATOM 0 H GLU A 41 11.129 11.832 -7.859 1.00 0.00 H new ATOM 0 HA GLU A 41 9.916 9.548 -9.138 1.00 0.00 H new ATOM 0 HB2 GLU A 41 12.259 10.985 -10.448 1.00 0.00 H new ATOM 0 HB3 GLU A 41 11.718 9.373 -10.870 1.00 0.00 H new ATOM 0 HG2 GLU A 41 9.451 10.376 -11.422 1.00 0.00 H new ATOM 0 HG3 GLU A 41 10.167 11.960 -11.196 1.00 0.00 H new ATOM 599 N GLY A 42 11.603 8.164 -7.954 1.00 0.00 N ATOM 600 CA GLY A 42 12.509 7.392 -7.125 1.00 0.00 C ATOM 601 C GLY A 42 11.786 6.362 -6.280 1.00 0.00 C ATOM 602 O GLY A 42 10.556 6.319 -6.258 1.00 0.00 O ATOM 0 H GLY A 42 10.802 7.644 -8.312 1.00 0.00 H new ATOM 0 HA2 GLY A 42 13.238 6.889 -7.760 1.00 0.00 H new ATOM 0 HA3 GLY A 42 13.065 8.067 -6.474 1.00 0.00 H new ATOM 606 N ARG A 43 12.552 5.528 -5.584 1.00 0.00 N ATOM 607 CA ARG A 43 11.977 4.491 -4.735 1.00 0.00 C ATOM 608 C ARG A 43 10.950 5.082 -3.774 1.00 0.00 C ATOM 609 O ARG A 43 10.048 4.386 -3.309 1.00 0.00 O ATOM 610 CB ARG A 43 13.077 3.777 -3.948 1.00 0.00 C ATOM 611 CG ARG A 43 13.766 4.664 -2.924 1.00 0.00 C ATOM 612 CD ARG A 43 14.924 3.943 -2.251 1.00 0.00 C ATOM 613 NE ARG A 43 15.895 3.443 -3.220 1.00 0.00 N ATOM 614 CZ ARG A 43 15.785 2.270 -3.833 1.00 0.00 C ATOM 615 NH1 ARG A 43 14.751 1.480 -3.578 1.00 0.00 N ATOM 616 NH2 ARG A 43 16.709 1.884 -4.703 1.00 0.00 N ATOM 0 H ARG A 43 13.572 5.550 -5.591 1.00 0.00 H new ATOM 0 HA ARG A 43 11.474 3.769 -5.378 1.00 0.00 H new ATOM 0 HB2 ARG A 43 12.647 2.915 -3.439 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.822 3.395 -4.646 1.00 0.00 H new ATOM 0 HG2 ARG A 43 14.133 5.567 -3.412 1.00 0.00 H new ATOM 0 HG3 ARG A 43 13.045 4.979 -2.170 1.00 0.00 H new ATOM 0 HD2 ARG A 43 15.420 4.622 -1.558 1.00 0.00 H new ATOM 0 HD3 ARG A 43 14.539 3.111 -1.661 1.00 0.00 H new ATOM 0 HE ARG A 43 16.702 4.027 -3.438 1.00 0.00 H new ATOM 0 HH11 ARG A 43 14.038 1.773 -2.910 1.00 0.00 H new ATOM 0 HH12 ARG A 43 14.669 0.580 -4.050 1.00 0.00 H new ATOM 0 HH21 ARG A 43 17.506 2.489 -4.902 1.00 0.00 H new ATOM 0 HH22 ARG A 43 16.622 0.983 -5.173 1.00 0.00 H new ATOM 630 N TRP A 44 11.096 6.369 -3.480 1.00 0.00 N ATOM 631 CA TRP A 44 10.182 7.054 -2.573 1.00 0.00 C ATOM 632 C TRP A 44 9.184 7.908 -3.347 1.00 0.00 C ATOM 633 O TRP A 44 8.835 9.009 -2.923 1.00 0.00 O ATOM 634 CB TRP A 44 10.965 7.927 -1.590 1.00 0.00 C ATOM 635 CG TRP A 44 12.084 7.199 -0.909 1.00 0.00 C ATOM 636 CD1 TRP A 44 13.396 7.574 -0.861 1.00 0.00 C ATOM 637 CD2 TRP A 44 11.989 5.970 -0.182 1.00 0.00 C ATOM 638 NE1 TRP A 44 14.123 6.652 -0.147 1.00 0.00 N ATOM 639 CE2 TRP A 44 13.282 5.658 0.281 1.00 0.00 C ATOM 640 CE3 TRP A 44 10.937 5.103 0.126 1.00 0.00 C ATOM 641 CZ2 TRP A 44 13.549 4.517 1.033 1.00 0.00 C ATOM 642 CZ3 TRP A 44 11.203 3.970 0.872 1.00 0.00 C ATOM 643 CH2 TRP A 44 12.500 3.686 1.319 1.00 0.00 C ATOM 0 H TRP A 44 11.838 6.959 -3.856 1.00 0.00 H new ATOM 0 HA TRP A 44 9.629 6.298 -2.016 1.00 0.00 H new ATOM 0 HB2 TRP A 44 11.372 8.786 -2.123 1.00 0.00 H new ATOM 0 HB3 TRP A 44 10.281 8.315 -0.835 1.00 0.00 H new ATOM 0 HD1 TRP A 44 13.803 8.464 -1.317 1.00 0.00 H new ATOM 0 HE1 TRP A 44 15.126 6.700 0.035 1.00 0.00 H new ATOM 0 HE3 TRP A 44 9.934 5.315 -0.213 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 14.548 4.296 1.378 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 10.398 3.293 1.114 1.00 0.00 H new ATOM 0 HH2 TRP A 44 12.676 2.793 1.901 1.00 0.00 H new ATOM 654 N ARG A 45 8.729 7.392 -4.484 1.00 0.00 N ATOM 655 CA ARG A 45 7.771 8.109 -5.318 1.00 0.00 C ATOM 656 C ARG A 45 6.343 7.679 -4.999 1.00 0.00 C ATOM 657 O ARG A 45 6.059 6.489 -4.854 1.00 0.00 O ATOM 658 CB ARG A 45 8.069 7.865 -6.799 1.00 0.00 C ATOM 659 CG ARG A 45 7.769 6.446 -7.255 1.00 0.00 C ATOM 660 CD ARG A 45 7.828 6.323 -8.769 1.00 0.00 C ATOM 661 NE ARG A 45 6.642 6.886 -9.410 1.00 0.00 N ATOM 662 CZ ARG A 45 6.514 7.027 -10.725 1.00 0.00 C ATOM 663 NH1 ARG A 45 7.494 6.648 -11.534 1.00 0.00 N ATOM 664 NH2 ARG A 45 5.404 7.547 -11.232 1.00 0.00 N ATOM 0 H ARG A 45 9.008 6.481 -4.849 1.00 0.00 H new ATOM 0 HA ARG A 45 7.868 9.174 -5.105 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.483 8.562 -7.398 1.00 0.00 H new ATOM 0 HB3 ARG A 45 9.119 8.085 -6.991 1.00 0.00 H new ATOM 0 HG2 ARG A 45 8.486 5.759 -6.805 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.780 6.151 -6.903 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.717 6.833 -9.140 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.925 5.273 -9.044 1.00 0.00 H new ATOM 0 HE ARG A 45 5.870 7.187 -8.815 1.00 0.00 H new ATOM 0 HH11 ARG A 45 8.348 6.247 -11.147 1.00 0.00 H new ATOM 0 HH12 ARG A 45 7.393 6.757 -12.543 1.00 0.00 H new ATOM 0 HH21 ARG A 45 4.648 7.839 -10.612 1.00 0.00 H new ATOM 0 HH22 ARG A 45 5.306 7.655 -12.242 1.00 0.00 H new ATOM 678 N LEU A 46 5.447 8.654 -4.889 1.00 0.00 N ATOM 679 CA LEU A 46 4.048 8.377 -4.586 1.00 0.00 C ATOM 680 C LEU A 46 3.378 7.634 -5.737 1.00 0.00 C ATOM 681 O LEU A 46 3.306 8.140 -6.857 1.00 0.00 O ATOM 682 CB LEU A 46 3.299 9.681 -4.301 1.00 0.00 C ATOM 683 CG LEU A 46 1.972 9.543 -3.556 1.00 0.00 C ATOM 684 CD1 LEU A 46 1.587 10.862 -2.903 1.00 0.00 C ATOM 685 CD2 LEU A 46 0.875 9.075 -4.501 1.00 0.00 C ATOM 0 H LEU A 46 5.665 9.644 -5.005 1.00 0.00 H new ATOM 0 HA LEU A 46 4.013 7.744 -3.700 1.00 0.00 H new ATOM 0 HB2 LEU A 46 3.952 10.333 -3.721 1.00 0.00 H new ATOM 0 HB3 LEU A 46 3.110 10.183 -5.250 1.00 0.00 H new ATOM 0 HG LEU A 46 2.094 8.794 -2.773 1.00 0.00 H new ATOM 0 HD11 LEU A 46 0.639 10.745 -2.377 1.00 0.00 H new ATOM 0 HD12 LEU A 46 2.361 11.157 -2.195 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.484 11.631 -3.669 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -0.063 8.982 -3.953 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.755 9.800 -5.306 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.146 8.107 -4.922 1.00 0.00 H new ATOM 697 N ILE A 47 2.887 6.432 -5.452 1.00 0.00 N ATOM 698 CA ILE A 47 2.220 5.621 -6.463 1.00 0.00 C ATOM 699 C ILE A 47 0.756 5.390 -6.104 1.00 0.00 C ATOM 700 O ILE A 47 0.443 4.871 -5.031 1.00 0.00 O ATOM 701 CB ILE A 47 2.915 4.258 -6.640 1.00 0.00 C ATOM 702 CG1 ILE A 47 4.368 4.456 -7.076 1.00 0.00 C ATOM 703 CG2 ILE A 47 2.163 3.408 -7.654 1.00 0.00 C ATOM 704 CD1 ILE A 47 5.087 3.161 -7.386 1.00 0.00 C ATOM 0 H ILE A 47 2.939 5.999 -4.530 1.00 0.00 H new ATOM 0 HA ILE A 47 2.279 6.174 -7.401 1.00 0.00 H new ATOM 0 HB ILE A 47 2.910 3.736 -5.683 1.00 0.00 H new ATOM 0 HG12 ILE A 47 4.390 5.095 -7.959 1.00 0.00 H new ATOM 0 HG13 ILE A 47 4.907 4.982 -6.288 1.00 0.00 H new ATOM 0 HG21 ILE A 47 2.666 2.448 -7.768 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.143 3.244 -7.306 1.00 0.00 H new ATOM 0 HG23 ILE A 47 2.140 3.922 -8.615 1.00 0.00 H new ATOM 0 HD11 ILE A 47 6.112 3.377 -7.688 1.00 0.00 H new ATOM 0 HD12 ILE A 47 5.096 2.528 -6.498 1.00 0.00 H new ATOM 0 HD13 ILE A 47 4.572 2.643 -8.195 1.00 0.00 H new ATOM 716 N LEU A 48 -0.137 5.776 -7.008 1.00 0.00 N ATOM 717 CA LEU A 48 -1.570 5.608 -6.788 1.00 0.00 C ATOM 718 C LEU A 48 -2.077 4.331 -7.450 1.00 0.00 C ATOM 719 O LEU A 48 -1.549 3.898 -8.474 1.00 0.00 O ATOM 720 CB LEU A 48 -2.334 6.816 -7.333 1.00 0.00 C ATOM 721 CG LEU A 48 -2.305 8.076 -6.466 1.00 0.00 C ATOM 722 CD1 LEU A 48 -3.207 9.150 -7.054 1.00 0.00 C ATOM 723 CD2 LEU A 48 -2.720 7.751 -5.039 1.00 0.00 C ATOM 0 H LEU A 48 0.105 6.207 -7.900 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.741 5.531 -5.714 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.929 7.065 -8.314 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -3.374 6.526 -7.482 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.284 8.458 -6.448 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.173 10.039 -6.424 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.864 9.404 -8.057 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -4.231 8.779 -7.103 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.694 8.659 -4.437 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -3.731 7.344 -5.038 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -2.033 7.017 -4.619 1.00 0.00 H new ATOM 735 N CYS A 49 -3.106 3.733 -6.859 1.00 0.00 N ATOM 736 CA CYS A 49 -3.687 2.506 -7.391 1.00 0.00 C ATOM 737 C CYS A 49 -4.101 2.688 -8.848 1.00 0.00 C ATOM 738 O CYS A 49 -4.308 3.810 -9.310 1.00 0.00 O ATOM 739 CB CYS A 49 -4.897 2.086 -6.554 1.00 0.00 C ATOM 740 SG CYS A 49 -5.736 0.587 -7.161 1.00 0.00 S ATOM 0 H CYS A 49 -3.555 4.079 -6.011 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.930 1.723 -7.342 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.574 1.918 -5.527 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -5.613 2.907 -6.533 1.00 0.00 H new ATOM 0 HG CYS A 49 -6.563 0.156 -6.256 1.00 0.00 H new ATOM 745 N ALA A 50 -4.220 1.576 -9.566 1.00 0.00 N ATOM 746 CA ALA A 50 -4.611 1.612 -10.970 1.00 0.00 C ATOM 747 C ALA A 50 -6.005 1.025 -11.167 1.00 0.00 C ATOM 748 O ALA A 50 -6.818 1.565 -11.917 1.00 0.00 O ATOM 749 CB ALA A 50 -3.596 0.863 -11.820 1.00 0.00 C ATOM 0 H ALA A 50 -4.051 0.639 -9.199 1.00 0.00 H new ATOM 0 HA ALA A 50 -4.636 2.654 -11.288 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -3.901 0.898 -12.866 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.616 1.329 -11.712 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.542 -0.175 -11.492 1.00 0.00 H new ATOM 755 N THR A 51 -6.275 -0.086 -10.488 1.00 0.00 N ATOM 756 CA THR A 51 -7.570 -0.748 -10.589 1.00 0.00 C ATOM 757 C THR A 51 -8.707 0.220 -10.283 1.00 0.00 C ATOM 758 O THR A 51 -9.557 0.484 -11.135 1.00 0.00 O ATOM 759 CB THR A 51 -7.662 -1.951 -9.632 1.00 0.00 C ATOM 760 OG1 THR A 51 -6.720 -2.957 -10.017 1.00 0.00 O ATOM 761 CG2 THR A 51 -9.066 -2.537 -9.633 1.00 0.00 C ATOM 0 H THR A 51 -5.614 -0.546 -9.862 1.00 0.00 H new ATOM 0 HA THR A 51 -7.665 -1.103 -11.615 1.00 0.00 H new ATOM 0 HB THR A 51 -7.431 -1.604 -8.625 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.784 -3.718 -9.402 1.00 0.00 H new ATOM 0 HG21 THR A 51 -9.107 -3.385 -8.950 1.00 0.00 H new ATOM 0 HG22 THR A 51 -9.778 -1.777 -9.311 1.00 0.00 H new ATOM 0 HG23 THR A 51 -9.321 -2.869 -10.639 1.00 0.00 H new ATOM 769 N CYS A 52 -8.718 0.746 -9.063 1.00 0.00 N ATOM 770 CA CYS A 52 -9.751 1.685 -8.644 1.00 0.00 C ATOM 771 C CYS A 52 -9.183 3.095 -8.509 1.00 0.00 C ATOM 772 O CYS A 52 -9.856 4.079 -8.811 1.00 0.00 O ATOM 773 CB CYS A 52 -10.365 1.241 -7.315 1.00 0.00 C ATOM 774 SG CYS A 52 -9.318 1.580 -5.863 1.00 0.00 S ATOM 0 H CYS A 52 -8.022 0.538 -8.347 1.00 0.00 H new ATOM 0 HA CYS A 52 -10.527 1.697 -9.409 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -11.323 1.743 -7.184 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -10.569 0.171 -7.361 1.00 0.00 H new ATOM 0 HG CYS A 52 -9.922 1.171 -4.787 1.00 0.00 H new ATOM 779 N GLY A 53 -7.937 3.183 -8.052 1.00 0.00 N ATOM 780 CA GLY A 53 -7.299 4.476 -7.884 1.00 0.00 C ATOM 781 C GLY A 53 -7.795 5.213 -6.657 1.00 0.00 C ATOM 782 O GLY A 53 -8.146 6.391 -6.731 1.00 0.00 O ATOM 0 H GLY A 53 -7.359 2.383 -7.795 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -6.220 4.338 -7.810 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -7.482 5.086 -8.769 1.00 0.00 H new ATOM 786 N SER A 54 -7.827 4.519 -5.524 1.00 0.00 N ATOM 787 CA SER A 54 -8.290 5.113 -4.276 1.00 0.00 C ATOM 788 C SER A 54 -7.270 4.899 -3.161 1.00 0.00 C ATOM 789 O SER A 54 -7.598 4.991 -1.978 1.00 0.00 O ATOM 790 CB SER A 54 -9.638 4.515 -3.870 1.00 0.00 C ATOM 791 OG SER A 54 -10.369 5.412 -3.052 1.00 0.00 O ATOM 0 H SER A 54 -7.538 3.544 -5.445 1.00 0.00 H new ATOM 0 HA SER A 54 -8.409 6.185 -4.436 1.00 0.00 H new ATOM 0 HB2 SER A 54 -10.217 4.277 -4.762 1.00 0.00 H new ATOM 0 HB3 SER A 54 -9.478 3.579 -3.335 1.00 0.00 H new ATOM 0 HG SER A 54 -9.802 5.716 -2.312 1.00 0.00 H new ATOM 797 N HIS A 55 -6.031 4.614 -3.548 1.00 0.00 N ATOM 798 CA HIS A 55 -4.962 4.387 -2.582 1.00 0.00 C ATOM 799 C HIS A 55 -3.645 4.974 -3.082 1.00 0.00 C ATOM 800 O HIS A 55 -3.392 5.021 -4.285 1.00 0.00 O ATOM 801 CB HIS A 55 -4.797 2.891 -2.314 1.00 0.00 C ATOM 802 CG HIS A 55 -6.049 2.229 -1.825 1.00 0.00 C ATOM 803 ND1 HIS A 55 -7.040 1.777 -2.670 1.00 0.00 N ATOM 804 CD2 HIS A 55 -6.466 1.942 -0.570 1.00 0.00 C ATOM 805 CE1 HIS A 55 -8.015 1.242 -1.955 1.00 0.00 C ATOM 806 NE2 HIS A 55 -7.691 1.330 -0.678 1.00 0.00 N ATOM 0 H HIS A 55 -5.742 4.535 -4.523 1.00 0.00 H new ATOM 0 HA HIS A 55 -5.234 4.887 -1.652 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -4.470 2.400 -3.231 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -4.008 2.747 -1.576 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -5.935 2.155 0.346 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -8.922 0.807 -2.348 1.00 0.00 H new ATOM 0 HE2 HIS A 55 -8.258 0.997 0.102 1.00 0.00 H new ATOM 815 N GLY A 56 -2.809 5.420 -2.149 1.00 0.00 N ATOM 816 CA GLY A 56 -1.529 5.998 -2.515 1.00 0.00 C ATOM 817 C GLY A 56 -0.424 5.616 -1.551 1.00 0.00 C ATOM 818 O GLY A 56 -0.531 5.849 -0.347 1.00 0.00 O ATOM 0 H GLY A 56 -2.995 5.391 -1.147 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -1.260 5.671 -3.519 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -1.620 7.084 -2.547 1.00 0.00 H new ATOM 822 N THR A 57 0.643 5.025 -2.081 1.00 0.00 N ATOM 823 CA THR A 57 1.772 4.606 -1.259 1.00 0.00 C ATOM 824 C THR A 57 3.073 4.648 -2.051 1.00 0.00 C ATOM 825 O THR A 57 3.063 4.777 -3.276 1.00 0.00 O ATOM 826 CB THR A 57 1.566 3.184 -0.705 1.00 0.00 C ATOM 827 OG1 THR A 57 2.278 3.031 0.528 1.00 0.00 O ATOM 828 CG2 THR A 57 2.042 2.140 -1.704 1.00 0.00 C ATOM 0 H THR A 57 0.749 4.826 -3.076 1.00 0.00 H new ATOM 0 HA THR A 57 1.834 5.306 -0.426 1.00 0.00 H new ATOM 0 HB THR A 57 0.500 3.037 -0.530 1.00 0.00 H new ATOM 0 HG1 THR A 57 1.657 3.131 1.279 1.00 0.00 H new ATOM 0 HG21 THR A 57 1.886 1.143 -1.291 1.00 0.00 H new ATOM 0 HG22 THR A 57 1.478 2.240 -2.631 1.00 0.00 H new ATOM 0 HG23 THR A 57 3.103 2.287 -1.907 1.00 0.00 H new ATOM 836 N HIS A 58 4.194 4.538 -1.345 1.00 0.00 N ATOM 837 CA HIS A 58 5.505 4.561 -1.983 1.00 0.00 C ATOM 838 C HIS A 58 5.674 3.371 -2.923 1.00 0.00 C ATOM 839 O HIS A 58 4.741 2.595 -3.130 1.00 0.00 O ATOM 840 CB HIS A 58 6.611 4.552 -0.927 1.00 0.00 C ATOM 841 CG HIS A 58 6.395 5.545 0.173 1.00 0.00 C ATOM 842 ND1 HIS A 58 5.570 5.306 1.252 1.00 0.00 N ATOM 843 CD2 HIS A 58 6.905 6.785 0.359 1.00 0.00 C ATOM 844 CE1 HIS A 58 5.580 6.357 2.052 1.00 0.00 C ATOM 845 NE2 HIS A 58 6.383 7.269 1.533 1.00 0.00 N ATOM 0 H HIS A 58 4.220 4.432 -0.331 1.00 0.00 H new ATOM 0 HA HIS A 58 5.579 5.477 -2.568 1.00 0.00 H new ATOM 0 HB2 HIS A 58 6.682 3.554 -0.496 1.00 0.00 H new ATOM 0 HB3 HIS A 58 7.566 4.759 -1.410 1.00 0.00 H new ATOM 0 HD2 HIS A 58 7.595 7.298 -0.295 1.00 0.00 H new ATOM 0 HE1 HIS A 58 5.026 6.454 2.974 1.00 0.00 H new ATOM 0 HE2 HIS A 58 6.583 8.183 1.938 1.00 0.00 H new ATOM 853 N ARG A 59 6.868 3.235 -3.489 1.00 0.00 N ATOM 854 CA ARG A 59 7.158 2.141 -4.408 1.00 0.00 C ATOM 855 C ARG A 59 7.698 0.927 -3.656 1.00 0.00 C ATOM 856 O ARG A 59 7.037 -0.107 -3.572 1.00 0.00 O ATOM 857 CB ARG A 59 8.167 2.589 -5.467 1.00 0.00 C ATOM 858 CG ARG A 59 8.286 1.630 -6.640 1.00 0.00 C ATOM 859 CD ARG A 59 9.331 0.557 -6.378 1.00 0.00 C ATOM 860 NE ARG A 59 10.666 1.123 -6.206 1.00 0.00 N ATOM 861 CZ ARG A 59 11.743 0.396 -5.929 1.00 0.00 C ATOM 862 NH1 ARG A 59 11.642 -0.920 -5.794 1.00 0.00 N ATOM 863 NH2 ARG A 59 12.924 0.984 -5.787 1.00 0.00 N ATOM 0 H ARG A 59 7.651 3.869 -3.327 1.00 0.00 H new ATOM 0 HA ARG A 59 6.228 1.858 -4.900 1.00 0.00 H new ATOM 0 HB2 ARG A 59 7.877 3.571 -5.840 1.00 0.00 H new ATOM 0 HB3 ARG A 59 9.145 2.701 -5.000 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.320 1.161 -6.827 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.551 2.185 -7.540 1.00 0.00 H new ATOM 0 HD2 ARG A 59 9.058 -0.005 -5.485 1.00 0.00 H new ATOM 0 HD3 ARG A 59 9.341 -0.149 -7.208 1.00 0.00 H new ATOM 0 HE ARG A 59 10.778 2.132 -6.304 1.00 0.00 H new ATOM 0 HH11 ARG A 59 10.736 -1.376 -5.903 1.00 0.00 H new ATOM 0 HH12 ARG A 59 12.470 -1.476 -5.581 1.00 0.00 H new ATOM 0 HH21 ARG A 59 13.006 1.995 -5.890 1.00 0.00 H new ATOM 0 HH22 ARG A 59 13.750 0.425 -5.574 1.00 0.00 H new ATOM 877 N ASP A 60 8.903 1.063 -3.113 1.00 0.00 N ATOM 878 CA ASP A 60 9.531 -0.022 -2.368 1.00 0.00 C ATOM 879 C ASP A 60 8.704 -0.388 -1.140 1.00 0.00 C ATOM 880 O ASP A 60 8.798 -1.503 -0.625 1.00 0.00 O ATOM 881 CB ASP A 60 10.946 0.375 -1.945 1.00 0.00 C ATOM 882 CG ASP A 60 10.952 1.483 -0.910 1.00 0.00 C ATOM 883 OD1 ASP A 60 10.903 1.167 0.297 1.00 0.00 O ATOM 884 OD2 ASP A 60 11.005 2.666 -1.307 1.00 0.00 O ATOM 0 H ASP A 60 9.464 1.913 -3.175 1.00 0.00 H new ATOM 0 HA ASP A 60 9.585 -0.894 -3.020 1.00 0.00 H new ATOM 0 HB2 ASP A 60 11.460 -0.498 -1.542 1.00 0.00 H new ATOM 0 HB3 ASP A 60 11.507 0.698 -2.822 1.00 0.00 H new ATOM 889 N CYS A 61 7.894 0.557 -0.675 1.00 0.00 N ATOM 890 CA CYS A 61 7.051 0.335 0.494 1.00 0.00 C ATOM 891 C CYS A 61 5.962 -0.690 0.192 1.00 0.00 C ATOM 892 O CYS A 61 5.609 -1.505 1.043 1.00 0.00 O ATOM 893 CB CYS A 61 6.417 1.651 0.948 1.00 0.00 C ATOM 894 SG CYS A 61 5.549 1.546 2.547 1.00 0.00 S ATOM 0 H CYS A 61 7.803 1.484 -1.090 1.00 0.00 H new ATOM 0 HA CYS A 61 7.679 -0.054 1.296 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.195 2.411 1.018 1.00 0.00 H new ATOM 0 HB3 CYS A 61 5.713 1.985 0.186 1.00 0.00 H new ATOM 0 HG CYS A 61 5.497 0.305 2.932 1.00 0.00 H new ATOM 899 N SER A 62 5.433 -0.641 -1.027 1.00 0.00 N ATOM 900 CA SER A 62 4.381 -1.562 -1.441 1.00 0.00 C ATOM 901 C SER A 62 4.970 -2.908 -1.853 1.00 0.00 C ATOM 902 O SER A 62 4.300 -3.723 -2.489 1.00 0.00 O ATOM 903 CB SER A 62 3.580 -0.967 -2.600 1.00 0.00 C ATOM 904 OG SER A 62 2.599 -1.879 -3.064 1.00 0.00 O ATOM 0 H SER A 62 5.716 0.026 -1.745 1.00 0.00 H new ATOM 0 HA SER A 62 3.715 -1.720 -0.593 1.00 0.00 H new ATOM 0 HB2 SER A 62 3.099 -0.044 -2.277 1.00 0.00 H new ATOM 0 HB3 SER A 62 4.254 -0.707 -3.416 1.00 0.00 H new ATOM 0 HG SER A 62 1.875 -1.385 -3.504 1.00 0.00 H new ATOM 910 N SER A 63 6.227 -3.135 -1.487 1.00 0.00 N ATOM 911 CA SER A 63 6.908 -4.380 -1.821 1.00 0.00 C ATOM 912 C SER A 63 6.784 -4.684 -3.311 1.00 0.00 C ATOM 913 O SER A 63 6.489 -5.814 -3.703 1.00 0.00 O ATOM 914 CB SER A 63 6.332 -5.537 -1.003 1.00 0.00 C ATOM 915 OG SER A 63 7.033 -5.697 0.218 1.00 0.00 O ATOM 0 H SER A 63 6.795 -2.473 -0.959 1.00 0.00 H new ATOM 0 HA SER A 63 7.964 -4.264 -1.578 1.00 0.00 H new ATOM 0 HB2 SER A 63 5.277 -5.352 -0.799 1.00 0.00 H new ATOM 0 HB3 SER A 63 6.388 -6.459 -1.582 1.00 0.00 H new ATOM 0 HG SER A 63 6.645 -6.442 0.723 1.00 0.00 H new ATOM 921 N LEU A 64 7.011 -3.669 -4.136 1.00 0.00 N ATOM 922 CA LEU A 64 6.925 -3.825 -5.584 1.00 0.00 C ATOM 923 C LEU A 64 8.285 -4.183 -6.175 1.00 0.00 C ATOM 924 O LEU A 64 9.273 -4.311 -5.451 1.00 0.00 O ATOM 925 CB LEU A 64 6.400 -2.540 -6.226 1.00 0.00 C ATOM 926 CG LEU A 64 5.039 -2.050 -5.730 1.00 0.00 C ATOM 927 CD1 LEU A 64 4.861 -0.571 -6.035 1.00 0.00 C ATOM 928 CD2 LEU A 64 3.917 -2.865 -6.357 1.00 0.00 C ATOM 0 H LEU A 64 7.256 -2.728 -3.827 1.00 0.00 H new ATOM 0 HA LEU A 64 6.231 -4.639 -5.796 1.00 0.00 H new ATOM 0 HB2 LEU A 64 7.131 -1.749 -6.059 1.00 0.00 H new ATOM 0 HB3 LEU A 64 6.338 -2.695 -7.303 1.00 0.00 H new ATOM 0 HG LEU A 64 4.998 -2.185 -4.649 1.00 0.00 H new ATOM 0 HD11 LEU A 64 3.887 -0.240 -5.675 1.00 0.00 H new ATOM 0 HD12 LEU A 64 5.645 -0.000 -5.538 1.00 0.00 H new ATOM 0 HD13 LEU A 64 4.923 -0.411 -7.111 1.00 0.00 H new ATOM 0 HD21 LEU A 64 2.956 -2.502 -5.992 1.00 0.00 H new ATOM 0 HD22 LEU A 64 3.956 -2.763 -7.442 1.00 0.00 H new ATOM 0 HD23 LEU A 64 4.035 -3.914 -6.087 1.00 0.00 H new ATOM 940 N ARG A 65 8.328 -4.341 -7.494 1.00 0.00 N ATOM 941 CA ARG A 65 9.567 -4.683 -8.182 1.00 0.00 C ATOM 942 C ARG A 65 10.285 -3.426 -8.665 1.00 0.00 C ATOM 943 O ARG A 65 9.698 -2.350 -8.775 1.00 0.00 O ATOM 944 CB ARG A 65 9.280 -5.607 -9.367 1.00 0.00 C ATOM 945 CG ARG A 65 9.326 -7.084 -9.013 1.00 0.00 C ATOM 946 CD ARG A 65 9.005 -7.956 -10.216 1.00 0.00 C ATOM 947 NE ARG A 65 8.971 -9.375 -9.871 1.00 0.00 N ATOM 948 CZ ARG A 65 7.982 -9.942 -9.190 1.00 0.00 C ATOM 949 NH1 ARG A 65 6.951 -9.215 -8.783 1.00 0.00 N ATOM 950 NH2 ARG A 65 8.023 -11.239 -8.915 1.00 0.00 N ATOM 0 H ARG A 65 7.519 -4.238 -8.107 1.00 0.00 H new ATOM 0 HA ARG A 65 10.214 -5.202 -7.475 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.296 -5.370 -9.772 1.00 0.00 H new ATOM 0 HB3 ARG A 65 10.006 -5.408 -10.156 1.00 0.00 H new ATOM 0 HG2 ARG A 65 10.316 -7.337 -8.633 1.00 0.00 H new ATOM 0 HG3 ARG A 65 8.615 -7.290 -8.213 1.00 0.00 H new ATOM 0 HD2 ARG A 65 8.041 -7.661 -10.631 1.00 0.00 H new ATOM 0 HD3 ARG A 65 9.751 -7.790 -10.993 1.00 0.00 H new ATOM 0 HE ARG A 65 9.750 -9.962 -10.170 1.00 0.00 H new ATOM 0 HH11 ARG A 65 6.916 -8.217 -8.993 1.00 0.00 H new ATOM 0 HH12 ARG A 65 6.193 -9.653 -8.260 1.00 0.00 H new ATOM 0 HH21 ARG A 65 8.815 -11.802 -9.227 1.00 0.00 H new ATOM 0 HH22 ARG A 65 7.263 -11.674 -8.392 1.00 0.00 H new ATOM 964 N PRO A 66 11.586 -3.564 -8.962 1.00 0.00 N ATOM 965 CA PRO A 66 12.412 -2.451 -9.438 1.00 0.00 C ATOM 966 C PRO A 66 12.036 -2.013 -10.850 1.00 0.00 C ATOM 967 O PRO A 66 12.577 -1.040 -11.372 1.00 0.00 O ATOM 968 CB PRO A 66 13.830 -3.027 -9.416 1.00 0.00 C ATOM 969 CG PRO A 66 13.644 -4.499 -9.552 1.00 0.00 C ATOM 970 CD PRO A 66 12.351 -4.818 -8.855 1.00 0.00 C ATOM 0 HA PRO A 66 12.290 -1.560 -8.822 1.00 0.00 H new ATOM 0 HB2 PRO A 66 14.432 -2.627 -10.232 1.00 0.00 H new ATOM 0 HB3 PRO A 66 14.344 -2.777 -8.488 1.00 0.00 H new ATOM 0 HG2 PRO A 66 13.605 -4.792 -10.601 1.00 0.00 H new ATOM 0 HG3 PRO A 66 14.475 -5.041 -9.100 1.00 0.00 H new ATOM 0 HD2 PRO A 66 11.831 -5.648 -9.334 1.00 0.00 H new ATOM 0 HD3 PRO A 66 12.514 -5.101 -7.815 1.00 0.00 H new ATOM 978 N ASN A 67 11.106 -2.739 -11.462 1.00 0.00 N ATOM 979 CA ASN A 67 10.658 -2.425 -12.814 1.00 0.00 C ATOM 980 C ASN A 67 9.136 -2.454 -12.903 1.00 0.00 C ATOM 981 O ASN A 67 8.570 -2.953 -13.875 1.00 0.00 O ATOM 982 CB ASN A 67 11.258 -3.415 -13.815 1.00 0.00 C ATOM 983 CG ASN A 67 10.823 -4.843 -13.546 1.00 0.00 C ATOM 984 OD1 ASN A 67 10.397 -5.177 -12.441 1.00 0.00 O ATOM 985 ND2 ASN A 67 10.930 -5.694 -14.560 1.00 0.00 N ATOM 0 H ASN A 67 10.648 -3.549 -11.043 1.00 0.00 H new ATOM 0 HA ASN A 67 10.999 -1.419 -13.059 1.00 0.00 H new ATOM 0 HB2 ASN A 67 10.961 -3.132 -14.825 1.00 0.00 H new ATOM 0 HB3 ASN A 67 12.346 -3.355 -13.774 1.00 0.00 H new ATOM 0 HD21 ASN A 67 10.653 -6.668 -14.439 1.00 0.00 H new ATOM 0 HD22 ASN A 67 11.289 -5.373 -15.459 1.00 0.00 H new ATOM 992 N SER A 68 8.478 -1.915 -11.881 1.00 0.00 N ATOM 993 CA SER A 68 7.021 -1.881 -11.842 1.00 0.00 C ATOM 994 C SER A 68 6.488 -0.631 -12.536 1.00 0.00 C ATOM 995 O SER A 68 7.138 0.414 -12.546 1.00 0.00 O ATOM 996 CB SER A 68 6.527 -1.924 -10.395 1.00 0.00 C ATOM 997 OG SER A 68 5.124 -1.742 -10.329 1.00 0.00 O ATOM 0 H SER A 68 8.931 -1.496 -11.069 1.00 0.00 H new ATOM 0 HA SER A 68 6.648 -2.757 -12.372 1.00 0.00 H new ATOM 0 HB2 SER A 68 6.794 -2.880 -9.945 1.00 0.00 H new ATOM 0 HB3 SER A 68 7.025 -1.148 -9.814 1.00 0.00 H new ATOM 0 HG SER A 68 4.833 -1.775 -9.394 1.00 0.00 H new ATOM 1003 N LYS A 69 5.298 -0.747 -13.117 1.00 0.00 N ATOM 1004 CA LYS A 69 4.674 0.372 -13.813 1.00 0.00 C ATOM 1005 C LYS A 69 3.421 0.838 -13.080 1.00 0.00 C ATOM 1006 O LYS A 69 3.231 2.033 -12.850 1.00 0.00 O ATOM 1007 CB LYS A 69 4.320 -0.028 -15.248 1.00 0.00 C ATOM 1008 CG LYS A 69 3.414 -1.244 -15.334 1.00 0.00 C ATOM 1009 CD LYS A 69 3.127 -1.624 -16.777 1.00 0.00 C ATOM 1010 CE LYS A 69 2.427 -2.971 -16.871 1.00 0.00 C ATOM 1011 NZ LYS A 69 1.011 -2.892 -16.417 1.00 0.00 N ATOM 0 H LYS A 69 4.747 -1.605 -13.119 1.00 0.00 H new ATOM 0 HA LYS A 69 5.387 1.196 -13.837 1.00 0.00 H new ATOM 0 HB2 LYS A 69 3.833 0.813 -15.741 1.00 0.00 H new ATOM 0 HB3 LYS A 69 5.239 -0.231 -15.797 1.00 0.00 H new ATOM 0 HG2 LYS A 69 3.882 -2.085 -14.822 1.00 0.00 H new ATOM 0 HG3 LYS A 69 2.476 -1.038 -14.818 1.00 0.00 H new ATOM 0 HD2 LYS A 69 2.506 -0.857 -17.239 1.00 0.00 H new ATOM 0 HD3 LYS A 69 4.061 -1.658 -17.338 1.00 0.00 H new ATOM 0 HE2 LYS A 69 2.459 -3.326 -17.901 1.00 0.00 H new ATOM 0 HE3 LYS A 69 2.963 -3.702 -16.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 0.568 -3.830 -16.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 0.981 -2.578 -15.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 0.493 -2.213 -17.011 1.00 0.00 H new ATOM 1025 N LYS A 70 2.567 -0.112 -12.713 1.00 0.00 N ATOM 1026 CA LYS A 70 1.333 0.200 -12.003 1.00 0.00 C ATOM 1027 C LYS A 70 1.175 -0.684 -10.770 1.00 0.00 C ATOM 1028 O LYS A 70 1.601 -1.839 -10.765 1.00 0.00 O ATOM 1029 CB LYS A 70 0.128 0.021 -12.929 1.00 0.00 C ATOM 1030 CG LYS A 70 -0.415 -1.397 -12.954 1.00 0.00 C ATOM 1031 CD LYS A 70 -1.605 -1.522 -13.890 1.00 0.00 C ATOM 1032 CE LYS A 70 -2.576 -2.593 -13.416 1.00 0.00 C ATOM 1033 NZ LYS A 70 -1.967 -3.951 -13.456 1.00 0.00 N ATOM 0 H LYS A 70 2.708 -1.106 -12.896 1.00 0.00 H new ATOM 0 HA LYS A 70 1.384 1.239 -11.679 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -0.665 0.699 -12.614 1.00 0.00 H new ATOM 0 HB3 LYS A 70 0.412 0.310 -13.941 1.00 0.00 H new ATOM 0 HG2 LYS A 70 0.371 -2.083 -13.270 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -0.710 -1.692 -11.947 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -2.121 -0.564 -13.954 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -1.256 -1.764 -14.894 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -2.896 -2.368 -12.399 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -3.468 -2.577 -14.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -2.665 -4.634 -13.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -1.139 -3.942 -14.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -1.670 -4.227 -12.498 1.00 0.00 H new ATOM 1047 N TRP A 71 0.560 -0.136 -9.729 1.00 0.00 N ATOM 1048 CA TRP A 71 0.346 -0.876 -8.491 1.00 0.00 C ATOM 1049 C TRP A 71 -1.130 -0.881 -8.108 1.00 0.00 C ATOM 1050 O TRP A 71 -1.868 0.047 -8.437 1.00 0.00 O ATOM 1051 CB TRP A 71 1.177 -0.270 -7.359 1.00 0.00 C ATOM 1052 CG TRP A 71 0.550 -0.435 -6.008 1.00 0.00 C ATOM 1053 CD1 TRP A 71 0.645 -1.522 -5.187 1.00 0.00 C ATOM 1054 CD2 TRP A 71 -0.269 0.518 -5.321 1.00 0.00 C ATOM 1055 NE1 TRP A 71 -0.066 -1.303 -4.032 1.00 0.00 N ATOM 1056 CE2 TRP A 71 -0.635 -0.058 -4.090 1.00 0.00 C ATOM 1057 CE3 TRP A 71 -0.727 1.803 -5.627 1.00 0.00 C ATOM 1058 CZ2 TRP A 71 -1.439 0.606 -3.167 1.00 0.00 C ATOM 1059 CZ3 TRP A 71 -1.524 2.461 -4.710 1.00 0.00 C ATOM 1060 CH2 TRP A 71 -1.873 1.863 -3.492 1.00 0.00 C ATOM 0 H TRP A 71 0.201 0.818 -9.717 1.00 0.00 H new ATOM 0 HA TRP A 71 0.664 -1.906 -8.654 1.00 0.00 H new ATOM 0 HB2 TRP A 71 2.163 -0.734 -7.353 1.00 0.00 H new ATOM 0 HB3 TRP A 71 1.326 0.792 -7.555 1.00 0.00 H new ATOM 0 HD1 TRP A 71 1.198 -2.422 -5.413 1.00 0.00 H new ATOM 0 HE1 TRP A 71 -0.156 -1.960 -3.257 1.00 0.00 H new ATOM 0 HE3 TRP A 71 -0.463 2.273 -6.563 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 -1.710 0.146 -2.228 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 -1.884 3.454 -4.936 1.00 0.00 H new ATOM 0 HH2 TRP A 71 -2.497 2.404 -2.796 1.00 0.00 H new ATOM 1071 N GLU A 72 -1.553 -1.931 -7.411 1.00 0.00 N ATOM 1072 CA GLU A 72 -2.942 -2.054 -6.985 1.00 0.00 C ATOM 1073 C GLU A 72 -3.043 -2.080 -5.462 1.00 0.00 C ATOM 1074 O GLU A 72 -2.176 -2.627 -4.780 1.00 0.00 O ATOM 1075 CB GLU A 72 -3.568 -3.322 -7.570 1.00 0.00 C ATOM 1076 CG GLU A 72 -3.284 -3.513 -9.051 1.00 0.00 C ATOM 1077 CD GLU A 72 -2.017 -4.306 -9.305 1.00 0.00 C ATOM 1078 OE1 GLU A 72 -1.737 -5.242 -8.528 1.00 0.00 O ATOM 1079 OE2 GLU A 72 -1.306 -3.989 -10.281 1.00 0.00 O ATOM 0 H GLU A 72 -0.955 -2.708 -7.130 1.00 0.00 H new ATOM 0 HA GLU A 72 -3.487 -1.185 -7.354 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -3.195 -4.187 -7.022 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -4.647 -3.289 -7.417 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -4.127 -4.024 -9.516 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -3.199 -2.537 -9.530 1.00 0.00 H new ATOM 1086 N CYS A 73 -4.108 -1.485 -4.936 1.00 0.00 N ATOM 1087 CA CYS A 73 -4.325 -1.438 -3.495 1.00 0.00 C ATOM 1088 C CYS A 73 -4.680 -2.819 -2.953 1.00 0.00 C ATOM 1089 O CYS A 73 -4.945 -3.747 -3.715 1.00 0.00 O ATOM 1090 CB CYS A 73 -5.438 -0.444 -3.158 1.00 0.00 C ATOM 1091 SG CYS A 73 -7.083 -0.935 -3.765 1.00 0.00 S ATOM 0 H CYS A 73 -4.835 -1.028 -5.487 1.00 0.00 H new ATOM 0 HA CYS A 73 -3.399 -1.109 -3.024 1.00 0.00 H new ATOM 0 HB2 CYS A 73 -5.484 -0.320 -2.076 1.00 0.00 H new ATOM 0 HB3 CYS A 73 -5.182 0.528 -3.580 1.00 0.00 H new ATOM 0 HG CYS A 73 -7.007 -1.240 -5.027 1.00 0.00 H new ATOM 1096 N ASN A 74 -4.684 -2.946 -1.630 1.00 0.00 N ATOM 1097 CA ASN A 74 -5.006 -4.214 -0.985 1.00 0.00 C ATOM 1098 C ASN A 74 -6.430 -4.648 -1.320 1.00 0.00 C ATOM 1099 O ASN A 74 -6.658 -5.775 -1.760 1.00 0.00 O ATOM 1100 CB ASN A 74 -4.841 -4.095 0.532 1.00 0.00 C ATOM 1101 CG ASN A 74 -5.709 -5.083 1.287 1.00 0.00 C ATOM 1102 OD1 ASN A 74 -5.458 -6.288 1.267 1.00 0.00 O ATOM 1103 ND2 ASN A 74 -6.736 -4.575 1.958 1.00 0.00 N ATOM 0 H ASN A 74 -4.468 -2.187 -0.984 1.00 0.00 H new ATOM 0 HA ASN A 74 -4.316 -4.970 -1.361 1.00 0.00 H new ATOM 0 HB2 ASN A 74 -3.796 -4.259 0.795 1.00 0.00 H new ATOM 0 HB3 ASN A 74 -5.093 -3.081 0.844 1.00 0.00 H new ATOM 0 HD21 ASN A 74 -7.355 -5.190 2.485 1.00 0.00 H new ATOM 0 HD22 ASN A 74 -6.906 -3.569 1.946 1.00 0.00 H new ATOM 1110 N GLU A 75 -7.383 -3.746 -1.108 1.00 0.00 N ATOM 1111 CA GLU A 75 -8.784 -4.037 -1.388 1.00 0.00 C ATOM 1112 C GLU A 75 -8.951 -4.610 -2.793 1.00 0.00 C ATOM 1113 O GLU A 75 -9.771 -5.501 -3.019 1.00 0.00 O ATOM 1114 CB GLU A 75 -9.631 -2.771 -1.238 1.00 0.00 C ATOM 1115 CG GLU A 75 -11.069 -2.942 -1.697 1.00 0.00 C ATOM 1116 CD GLU A 75 -11.689 -1.642 -2.171 1.00 0.00 C ATOM 1117 OE1 GLU A 75 -11.220 -0.568 -1.739 1.00 0.00 O ATOM 1118 OE2 GLU A 75 -12.644 -1.699 -2.974 1.00 0.00 O ATOM 0 H GLU A 75 -7.211 -2.809 -0.744 1.00 0.00 H new ATOM 0 HA GLU A 75 -9.125 -4.781 -0.668 1.00 0.00 H new ATOM 0 HB2 GLU A 75 -9.627 -2.463 -0.192 1.00 0.00 H new ATOM 0 HB3 GLU A 75 -9.170 -1.966 -1.809 1.00 0.00 H new ATOM 0 HG2 GLU A 75 -11.104 -3.673 -2.505 1.00 0.00 H new ATOM 0 HG3 GLU A 75 -11.663 -3.345 -0.877 1.00 0.00 H new ATOM 1125 N CYS A 76 -8.169 -4.092 -3.733 1.00 0.00 N ATOM 1126 CA CYS A 76 -8.229 -4.549 -5.116 1.00 0.00 C ATOM 1127 C CYS A 76 -7.528 -5.895 -5.275 1.00 0.00 C ATOM 1128 O CYS A 76 -8.044 -6.804 -5.927 1.00 0.00 O ATOM 1129 CB CYS A 76 -7.589 -3.516 -6.046 1.00 0.00 C ATOM 1130 SG CYS A 76 -8.630 -2.055 -6.361 1.00 0.00 S ATOM 0 H CYS A 76 -7.485 -3.355 -3.562 1.00 0.00 H new ATOM 0 HA CYS A 76 -9.278 -4.671 -5.386 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -6.644 -3.189 -5.613 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -7.355 -3.994 -6.997 1.00 0.00 H new ATOM 0 HG CYS A 76 -8.591 -1.264 -5.330 1.00 0.00 H new ATOM 1135 N LEU A 77 -6.350 -6.017 -4.674 1.00 0.00 N ATOM 1136 CA LEU A 77 -5.577 -7.252 -4.747 1.00 0.00 C ATOM 1137 C LEU A 77 -6.254 -8.366 -3.956 1.00 0.00 C ATOM 1138 O LEU A 77 -6.987 -8.122 -2.997 1.00 0.00 O ATOM 1139 CB LEU A 77 -4.160 -7.022 -4.217 1.00 0.00 C ATOM 1140 CG LEU A 77 -3.233 -6.201 -5.114 1.00 0.00 C ATOM 1141 CD1 LEU A 77 -1.988 -5.779 -4.350 1.00 0.00 C ATOM 1142 CD2 LEU A 77 -2.856 -6.992 -6.358 1.00 0.00 C ATOM 0 H LEU A 77 -5.909 -5.275 -4.130 1.00 0.00 H new ATOM 0 HA LEU A 77 -5.522 -7.556 -5.792 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -4.232 -6.524 -3.250 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -3.697 -7.993 -4.042 1.00 0.00 H new ATOM 0 HG LEU A 77 -3.764 -5.302 -5.427 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -1.340 -5.196 -5.004 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -2.276 -5.173 -3.491 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -1.454 -6.665 -4.007 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -2.196 -6.392 -6.985 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -2.344 -7.909 -6.065 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -3.758 -7.243 -6.917 1.00 0.00 H new