USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=17 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 155:sc= 1.18 USER MOD Set 1.2: A 52 CYS SG : rot -30:sc= 1.55 USER MOD Set 1.3: A 54 SER OG : rot -75:sc= 0.138 USER MOD Set 1.4: A 55 HIS : no HD1:sc= -0.287 K(o=2,f=-0.59) USER MOD Set 1.5: A 73 CYS SG : rot -122:sc= 0.554 USER MOD Set 1.6: A 76 CYS SG : rot 85:sc= -1.16 USER MOD Set 2.1: A 24 CYS SG : rot 97:sc= 0.182 USER MOD Set 2.2: A 29 CYS SG : rot 170:sc= 0.78 USER MOD Set 2.3: A 57 THR OG1 : rot -88:sc= -1.08 USER MOD Set 2.4: A 61 CYS SG : rot 130:sc= -4.31! USER MOD Single : A 23 HIS : no HD1:sc= -0.0157 X(o=-0.016,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.565 X(o=-0.57,f=-0.95) USER MOD Single : A 37 SER OG : rot -120:sc= -2.32! USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.0738 USER MOD Single : A 58 HIS : no HD1:sc= -8.38! C(o=-8.4!,f=-11!) USER MOD Single : A 62 SER OG : rot -74:sc= 0.519 USER MOD Single : A 63 SER OG : rot -59:sc= 0.128 USER MOD Single : A 67 ASN : amide:sc= -0.386 X(o=-0.39,f=-0.017) USER MOD Single : A 68 SER OG : rot 150:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ 156:sc= -0.363 (180deg=-0.789) USER MOD Single : A 70 LYS NZ :NH3+ -164:sc= -0.468 (180deg=-1.17) USER MOD Single : A 74 ASN : amide:sc= -0.229 X(o=-0.23,f=0) USER MOD ----------------------------------------------------------------- ATOM 294 N ARG A 22 -3.485 10.774 -0.547 1.00 0.00 N ATOM 295 CA ARG A 22 -2.067 10.492 -0.365 1.00 0.00 C ATOM 296 C ARG A 22 -1.788 9.997 1.051 1.00 0.00 C ATOM 297 O ARG A 22 -1.589 10.792 1.970 1.00 0.00 O ATOM 298 CB ARG A 22 -1.235 11.744 -0.652 1.00 0.00 C ATOM 299 CG ARG A 22 -1.496 12.348 -2.022 1.00 0.00 C ATOM 300 CD ARG A 22 -0.390 13.310 -2.426 1.00 0.00 C ATOM 301 NE ARG A 22 -0.251 14.413 -1.479 1.00 0.00 N ATOM 302 CZ ARG A 22 -1.114 15.419 -1.390 1.00 0.00 C ATOM 303 NH1 ARG A 22 -2.173 15.461 -2.186 1.00 0.00 N ATOM 304 NH2 ARG A 22 -0.918 16.386 -0.502 1.00 0.00 N ATOM 0 HA ARG A 22 -1.786 9.708 -1.068 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.445 12.493 0.112 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.177 11.494 -0.570 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.576 11.552 -2.763 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.451 12.873 -2.014 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.554 12.769 -2.494 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.601 13.709 -3.418 1.00 0.00 H new ATOM 0 HE ARG A 22 0.553 14.411 -0.851 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.327 14.720 -2.869 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.834 16.235 -2.115 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.104 16.357 0.112 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.581 17.158 -0.434 1.00 0.00 H new ATOM 318 N HIS A 23 -1.776 8.679 1.220 1.00 0.00 N ATOM 319 CA HIS A 23 -1.522 8.077 2.524 1.00 0.00 C ATOM 320 C HIS A 23 -0.901 6.692 2.372 1.00 0.00 C ATOM 321 O HIS A 23 -1.544 5.762 1.882 1.00 0.00 O ATOM 322 CB HIS A 23 -2.819 7.982 3.327 1.00 0.00 C ATOM 323 CG HIS A 23 -2.602 7.804 4.798 1.00 0.00 C ATOM 324 ND1 HIS A 23 -3.189 6.794 5.529 1.00 0.00 N ATOM 325 CD2 HIS A 23 -1.854 8.515 5.675 1.00 0.00 C ATOM 326 CE1 HIS A 23 -2.814 6.891 6.792 1.00 0.00 C ATOM 327 NE2 HIS A 23 -2.003 7.927 6.907 1.00 0.00 N ATOM 0 H HIS A 23 -1.939 8.007 0.470 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.818 8.714 3.059 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -3.406 8.885 3.162 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -3.409 7.146 2.951 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.252 9.383 5.448 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -3.119 6.235 7.594 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -1.559 8.240 7.771 1.00 0.00 H new ATOM 336 N CYS A 24 0.352 6.560 2.794 1.00 0.00 N ATOM 337 CA CYS A 24 1.060 5.289 2.703 1.00 0.00 C ATOM 338 C CYS A 24 0.202 4.149 3.243 1.00 0.00 C ATOM 339 O CYS A 24 -0.034 4.052 4.448 1.00 0.00 O ATOM 340 CB CYS A 24 2.379 5.360 3.476 1.00 0.00 C ATOM 341 SG CYS A 24 3.187 3.746 3.717 1.00 0.00 S ATOM 0 H CYS A 24 0.898 7.318 3.203 1.00 0.00 H new ATOM 0 HA CYS A 24 1.272 5.094 1.652 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.064 6.021 2.945 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.193 5.810 4.451 1.00 0.00 H new ATOM 0 HG CYS A 24 4.093 3.573 2.801 1.00 0.00 H new ATOM 346 N ASP A 25 -0.260 3.287 2.344 1.00 0.00 N ATOM 347 CA ASP A 25 -1.091 2.152 2.729 1.00 0.00 C ATOM 348 C ASP A 25 -0.457 0.838 2.283 1.00 0.00 C ATOM 349 O ASP A 25 -1.137 -0.045 1.761 1.00 0.00 O ATOM 350 CB ASP A 25 -2.490 2.288 2.126 1.00 0.00 C ATOM 351 CG ASP A 25 -3.547 1.581 2.951 1.00 0.00 C ATOM 352 OD1 ASP A 25 -3.495 0.336 3.039 1.00 0.00 O ATOM 353 OD2 ASP A 25 -4.427 2.271 3.506 1.00 0.00 O ATOM 0 H ASP A 25 -0.073 3.353 1.343 1.00 0.00 H new ATOM 0 HA ASP A 25 -1.172 2.145 3.816 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.745 3.344 2.042 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -2.488 1.879 1.116 1.00 0.00 H new ATOM 358 N ALA A 26 0.850 0.717 2.491 1.00 0.00 N ATOM 359 CA ALA A 26 1.575 -0.489 2.111 1.00 0.00 C ATOM 360 C ALA A 26 1.759 -1.419 3.306 1.00 0.00 C ATOM 361 O ALA A 26 1.529 -1.044 4.456 1.00 0.00 O ATOM 362 CB ALA A 26 2.925 -0.125 1.511 1.00 0.00 C ATOM 0 H ALA A 26 1.428 1.439 2.920 1.00 0.00 H new ATOM 0 HA ALA A 26 0.986 -1.016 1.361 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.456 -1.035 1.232 1.00 0.00 H new ATOM 0 HB2 ALA A 26 2.775 0.494 0.626 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.512 0.427 2.245 1.00 0.00 H new ATOM 368 N PRO A 27 2.182 -2.661 3.030 1.00 0.00 N ATOM 369 CA PRO A 27 2.405 -3.670 4.069 1.00 0.00 C ATOM 370 C PRO A 27 3.614 -3.347 4.941 1.00 0.00 C ATOM 371 O PRO A 27 3.578 -3.529 6.158 1.00 0.00 O ATOM 372 CB PRO A 27 2.649 -4.954 3.271 1.00 0.00 C ATOM 373 CG PRO A 27 3.160 -4.488 1.952 1.00 0.00 C ATOM 374 CD PRO A 27 2.475 -3.176 1.682 1.00 0.00 C ATOM 0 HA PRO A 27 1.565 -3.735 4.761 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.372 -5.599 3.770 1.00 0.00 H new ATOM 0 HB3 PRO A 27 1.731 -5.531 3.159 1.00 0.00 H new ATOM 0 HG2 PRO A 27 4.243 -4.365 1.974 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.937 -5.213 1.169 1.00 0.00 H new ATOM 0 HD2 PRO A 27 3.117 -2.495 1.122 1.00 0.00 H new ATOM 0 HD3 PRO A 27 1.565 -3.310 1.097 1.00 0.00 H new ATOM 382 N ILE A 28 4.680 -2.867 4.311 1.00 0.00 N ATOM 383 CA ILE A 28 5.899 -2.518 5.030 1.00 0.00 C ATOM 384 C ILE A 28 6.546 -1.269 4.442 1.00 0.00 C ATOM 385 O ILE A 28 6.605 -1.102 3.223 1.00 0.00 O ATOM 386 CB ILE A 28 6.919 -3.671 5.004 1.00 0.00 C ATOM 387 CG1 ILE A 28 6.290 -4.950 5.560 1.00 0.00 C ATOM 388 CG2 ILE A 28 8.162 -3.297 5.798 1.00 0.00 C ATOM 389 CD1 ILE A 28 5.971 -4.874 7.037 1.00 0.00 C ATOM 0 H ILE A 28 4.725 -2.711 3.304 1.00 0.00 H new ATOM 0 HA ILE A 28 5.610 -2.323 6.063 1.00 0.00 H new ATOM 0 HB ILE A 28 7.213 -3.853 3.970 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.374 -5.164 5.009 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.969 -5.785 5.386 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.874 -4.122 5.770 1.00 0.00 H new ATOM 0 HG22 ILE A 28 8.619 -2.409 5.361 1.00 0.00 H new ATOM 0 HG23 ILE A 28 7.885 -3.091 6.832 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.528 -5.815 7.362 1.00 0.00 H new ATOM 0 HD12 ILE A 28 6.887 -4.691 7.598 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.268 -4.061 7.216 1.00 0.00 H new ATOM 401 N CYS A 29 7.032 -0.393 5.315 1.00 0.00 N ATOM 402 CA CYS A 29 7.676 0.841 4.883 1.00 0.00 C ATOM 403 C CYS A 29 9.150 0.852 5.278 1.00 0.00 C ATOM 404 O CYS A 29 9.504 0.510 6.407 1.00 0.00 O ATOM 405 CB CYS A 29 6.965 2.052 5.490 1.00 0.00 C ATOM 406 SG CYS A 29 7.102 3.571 4.494 1.00 0.00 S ATOM 0 H CYS A 29 6.992 -0.515 6.327 1.00 0.00 H new ATOM 0 HA CYS A 29 7.608 0.896 3.796 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.910 1.812 5.623 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.376 2.242 6.481 1.00 0.00 H new ATOM 0 HG CYS A 29 6.300 4.476 4.971 1.00 0.00 H new ATOM 411 N LEU A 30 10.005 1.248 4.341 1.00 0.00 N ATOM 412 CA LEU A 30 11.441 1.304 4.591 1.00 0.00 C ATOM 413 C LEU A 30 11.913 2.748 4.735 1.00 0.00 C ATOM 414 O LEU A 30 12.835 3.037 5.497 1.00 0.00 O ATOM 415 CB LEU A 30 12.203 0.617 3.456 1.00 0.00 C ATOM 416 CG LEU A 30 11.734 -0.790 3.088 1.00 0.00 C ATOM 417 CD1 LEU A 30 11.958 -1.058 1.608 1.00 0.00 C ATOM 418 CD2 LEU A 30 12.452 -1.831 3.935 1.00 0.00 C ATOM 0 H LEU A 30 9.729 1.535 3.402 1.00 0.00 H new ATOM 0 HA LEU A 30 11.643 0.780 5.525 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.135 1.245 2.568 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.257 0.567 3.731 1.00 0.00 H new ATOM 0 HG LEU A 30 10.665 -0.860 3.291 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.618 -2.065 1.365 1.00 0.00 H new ATOM 0 HD12 LEU A 30 11.397 -0.333 1.018 1.00 0.00 H new ATOM 0 HD13 LEU A 30 13.020 -0.968 1.379 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.105 -2.827 3.659 1.00 0.00 H new ATOM 0 HD22 LEU A 30 13.526 -1.761 3.765 1.00 0.00 H new ATOM 0 HD23 LEU A 30 12.239 -1.652 4.989 1.00 0.00 H new ATOM 430 N TYR A 31 11.273 3.649 3.999 1.00 0.00 N ATOM 431 CA TYR A 31 11.626 5.063 4.044 1.00 0.00 C ATOM 432 C TYR A 31 11.598 5.586 5.477 1.00 0.00 C ATOM 433 O TYR A 31 10.536 5.694 6.088 1.00 0.00 O ATOM 434 CB TYR A 31 10.669 5.878 3.173 1.00 0.00 C ATOM 435 CG TYR A 31 11.193 7.251 2.818 1.00 0.00 C ATOM 436 CD1 TYR A 31 12.493 7.423 2.358 1.00 0.00 C ATOM 437 CD2 TYR A 31 10.388 8.377 2.941 1.00 0.00 C ATOM 438 CE1 TYR A 31 12.976 8.675 2.033 1.00 0.00 C ATOM 439 CE2 TYR A 31 10.862 9.633 2.618 1.00 0.00 C ATOM 440 CZ TYR A 31 12.157 9.777 2.164 1.00 0.00 C ATOM 441 OH TYR A 31 12.634 11.027 1.841 1.00 0.00 O ATOM 0 H TYR A 31 10.507 3.426 3.364 1.00 0.00 H new ATOM 0 HA TYR A 31 12.639 5.171 3.657 1.00 0.00 H new ATOM 0 HB2 TYR A 31 10.468 5.326 2.255 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.718 5.985 3.695 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.137 6.562 2.253 1.00 0.00 H new ATOM 0 HD2 TYR A 31 9.374 8.268 3.295 1.00 0.00 H new ATOM 0 HE1 TYR A 31 13.989 8.791 1.678 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.223 10.498 2.720 1.00 0.00 H new ATOM 0 HH TYR A 31 11.931 11.694 1.989 1.00 0.00 H new ATOM 451 N GLU A 32 12.775 5.910 6.004 1.00 0.00 N ATOM 452 CA GLU A 32 12.886 6.422 7.365 1.00 0.00 C ATOM 453 C GLU A 32 11.666 7.263 7.731 1.00 0.00 C ATOM 454 O GLU A 32 11.097 7.110 8.812 1.00 0.00 O ATOM 455 CB GLU A 32 14.159 7.257 7.518 1.00 0.00 C ATOM 456 CG GLU A 32 15.437 6.453 7.354 1.00 0.00 C ATOM 457 CD GLU A 32 16.677 7.326 7.333 1.00 0.00 C ATOM 458 OE1 GLU A 32 17.096 7.789 8.414 1.00 0.00 O ATOM 459 OE2 GLU A 32 17.228 7.546 6.234 1.00 0.00 O ATOM 0 H GLU A 32 13.664 5.827 5.510 1.00 0.00 H new ATOM 0 HA GLU A 32 12.936 5.570 8.043 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.148 8.060 6.781 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.159 7.727 8.501 1.00 0.00 H new ATOM 0 HG2 GLU A 32 15.517 5.734 8.170 1.00 0.00 H new ATOM 0 HG3 GLU A 32 15.385 5.880 6.428 1.00 0.00 H new ATOM 466 N GLN A 33 11.272 8.150 6.824 1.00 0.00 N ATOM 467 CA GLN A 33 10.121 9.015 7.051 1.00 0.00 C ATOM 468 C GLN A 33 8.920 8.209 7.534 1.00 0.00 C ATOM 469 O GLN A 33 8.458 8.378 8.662 1.00 0.00 O ATOM 470 CB GLN A 33 9.761 9.769 5.770 1.00 0.00 C ATOM 471 CG GLN A 33 9.198 11.159 6.019 1.00 0.00 C ATOM 472 CD GLN A 33 10.049 11.971 6.976 1.00 0.00 C ATOM 473 OE1 GLN A 33 9.811 11.979 8.184 1.00 0.00 O ATOM 474 NE2 GLN A 33 11.050 12.660 6.440 1.00 0.00 N ATOM 0 H GLN A 33 11.733 8.289 5.925 1.00 0.00 H new ATOM 0 HA GLN A 33 10.388 9.735 7.825 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.651 9.853 5.146 1.00 0.00 H new ATOM 0 HB3 GLN A 33 9.031 9.186 5.208 1.00 0.00 H new ATOM 0 HG2 GLN A 33 9.118 11.690 5.070 1.00 0.00 H new ATOM 0 HG3 GLN A 33 8.189 11.071 6.421 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.212 12.625 5.434 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.657 13.224 7.035 1.00 0.00 H new ATOM 483 N GLY A 34 8.418 7.330 6.672 1.00 0.00 N ATOM 484 CA GLY A 34 7.275 6.510 7.029 1.00 0.00 C ATOM 485 C GLY A 34 5.961 7.124 6.588 1.00 0.00 C ATOM 486 O GLY A 34 5.181 6.492 5.875 1.00 0.00 O ATOM 0 H GLY A 34 8.783 7.171 5.733 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.383 5.525 6.575 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.260 6.364 8.109 1.00 0.00 H new ATOM 490 N ARG A 35 5.714 8.359 7.013 1.00 0.00 N ATOM 491 CA ARG A 35 4.484 9.057 6.660 1.00 0.00 C ATOM 492 C ARG A 35 4.312 9.124 5.145 1.00 0.00 C ATOM 493 O ARG A 35 5.097 8.543 4.395 1.00 0.00 O ATOM 494 CB ARG A 35 4.487 10.470 7.246 1.00 0.00 C ATOM 495 CG ARG A 35 5.246 11.479 6.400 1.00 0.00 C ATOM 496 CD ARG A 35 5.386 12.813 7.115 1.00 0.00 C ATOM 497 NE ARG A 35 6.622 13.502 6.751 1.00 0.00 N ATOM 498 CZ ARG A 35 6.747 14.824 6.732 1.00 0.00 C ATOM 499 NH1 ARG A 35 5.719 15.596 7.054 1.00 0.00 N ATOM 500 NH2 ARG A 35 7.904 15.377 6.390 1.00 0.00 N ATOM 0 H ARG A 35 6.350 8.897 7.602 1.00 0.00 H new ATOM 0 HA ARG A 35 3.647 8.499 7.080 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.457 10.808 7.363 1.00 0.00 H new ATOM 0 HB3 ARG A 35 4.927 10.440 8.243 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.235 11.086 6.164 1.00 0.00 H new ATOM 0 HG3 ARG A 35 4.726 11.625 5.453 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.533 13.446 6.872 1.00 0.00 H new ATOM 0 HD3 ARG A 35 5.365 12.651 8.193 1.00 0.00 H new ATOM 0 HE ARG A 35 7.433 12.937 6.498 1.00 0.00 H new ATOM 0 HH11 ARG A 35 4.828 15.175 7.318 1.00 0.00 H new ATOM 0 HH12 ARG A 35 5.819 16.611 7.038 1.00 0.00 H new ATOM 0 HH21 ARG A 35 8.698 14.787 6.142 1.00 0.00 H new ATOM 0 HH22 ARG A 35 7.999 16.392 6.376 1.00 0.00 H new ATOM 514 N ASP A 36 3.281 9.835 4.703 1.00 0.00 N ATOM 515 CA ASP A 36 3.007 9.978 3.277 1.00 0.00 C ATOM 516 C ASP A 36 3.951 10.994 2.642 1.00 0.00 C ATOM 517 O ASP A 36 3.524 11.861 1.880 1.00 0.00 O ATOM 518 CB ASP A 36 1.555 10.405 3.056 1.00 0.00 C ATOM 519 CG ASP A 36 1.214 11.694 3.778 1.00 0.00 C ATOM 520 OD1 ASP A 36 1.468 12.777 3.210 1.00 0.00 O ATOM 521 OD2 ASP A 36 0.693 11.620 4.910 1.00 0.00 O ATOM 0 H ASP A 36 2.621 10.321 5.310 1.00 0.00 H new ATOM 0 HA ASP A 36 3.170 9.011 2.802 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.375 10.531 1.988 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.890 9.613 3.400 1.00 0.00 H new ATOM 526 N SER A 37 5.236 10.880 2.961 1.00 0.00 N ATOM 527 CA SER A 37 6.241 11.791 2.425 1.00 0.00 C ATOM 528 C SER A 37 6.988 11.151 1.260 1.00 0.00 C ATOM 529 O SER A 37 7.679 10.146 1.427 1.00 0.00 O ATOM 530 CB SER A 37 7.230 12.195 3.520 1.00 0.00 C ATOM 531 OG SER A 37 6.744 13.298 4.265 1.00 0.00 O ATOM 0 H SER A 37 5.606 10.166 3.588 1.00 0.00 H new ATOM 0 HA SER A 37 5.730 12.682 2.060 1.00 0.00 H new ATOM 0 HB2 SER A 37 7.404 11.350 4.187 1.00 0.00 H new ATOM 0 HB3 SER A 37 8.190 12.450 3.071 1.00 0.00 H new ATOM 0 HG SER A 37 7.373 14.046 4.190 1.00 0.00 H new ATOM 537 N PHE A 38 6.845 11.740 0.077 1.00 0.00 N ATOM 538 CA PHE A 38 7.505 11.228 -1.118 1.00 0.00 C ATOM 539 C PHE A 38 8.251 12.342 -1.847 1.00 0.00 C ATOM 540 O PHE A 38 8.091 13.520 -1.530 1.00 0.00 O ATOM 541 CB PHE A 38 6.481 10.585 -2.056 1.00 0.00 C ATOM 542 CG PHE A 38 5.423 9.797 -1.339 1.00 0.00 C ATOM 543 CD1 PHE A 38 4.370 10.439 -0.707 1.00 0.00 C ATOM 544 CD2 PHE A 38 5.482 8.413 -1.295 1.00 0.00 C ATOM 545 CE1 PHE A 38 3.394 9.716 -0.047 1.00 0.00 C ATOM 546 CE2 PHE A 38 4.509 7.685 -0.637 1.00 0.00 C ATOM 547 CZ PHE A 38 3.465 8.337 -0.011 1.00 0.00 C ATOM 0 H PHE A 38 6.277 12.573 -0.079 1.00 0.00 H new ATOM 0 HA PHE A 38 8.228 10.473 -0.808 1.00 0.00 H new ATOM 0 HB2 PHE A 38 6.003 11.365 -2.648 1.00 0.00 H new ATOM 0 HB3 PHE A 38 7.001 9.929 -2.754 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.311 11.517 -0.730 1.00 0.00 H new ATOM 0 HD2 PHE A 38 6.298 7.898 -1.780 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.577 10.228 0.440 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.565 6.607 -0.612 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.705 7.770 0.506 1.00 0.00 H new ATOM 557 N GLU A 39 9.066 11.958 -2.824 1.00 0.00 N ATOM 558 CA GLU A 39 9.838 12.924 -3.597 1.00 0.00 C ATOM 559 C GLU A 39 9.290 13.048 -5.016 1.00 0.00 C ATOM 560 O GLU A 39 8.459 12.247 -5.444 1.00 0.00 O ATOM 561 CB GLU A 39 11.312 12.515 -3.641 1.00 0.00 C ATOM 562 CG GLU A 39 12.267 13.692 -3.747 1.00 0.00 C ATOM 563 CD GLU A 39 13.716 13.286 -3.557 1.00 0.00 C ATOM 564 OE1 GLU A 39 14.087 12.183 -4.011 1.00 0.00 O ATOM 565 OE2 GLU A 39 14.478 14.069 -2.953 1.00 0.00 O ATOM 0 H GLU A 39 9.209 10.986 -3.099 1.00 0.00 H new ATOM 0 HA GLU A 39 9.753 13.894 -3.107 1.00 0.00 H new ATOM 0 HB2 GLU A 39 11.549 11.945 -2.743 1.00 0.00 H new ATOM 0 HB3 GLU A 39 11.471 11.851 -4.491 1.00 0.00 H new ATOM 0 HG2 GLU A 39 12.150 14.163 -4.723 1.00 0.00 H new ATOM 0 HG3 GLU A 39 12.002 14.439 -2.999 1.00 0.00 H new ATOM 572 N ASP A 40 9.762 14.057 -5.740 1.00 0.00 N ATOM 573 CA ASP A 40 9.321 14.286 -7.111 1.00 0.00 C ATOM 574 C ASP A 40 9.160 12.965 -7.858 1.00 0.00 C ATOM 575 O ASP A 40 8.169 12.754 -8.557 1.00 0.00 O ATOM 576 CB ASP A 40 10.317 15.184 -7.847 1.00 0.00 C ATOM 577 CG ASP A 40 9.653 16.029 -8.916 1.00 0.00 C ATOM 578 OD1 ASP A 40 8.890 16.950 -8.557 1.00 0.00 O ATOM 579 OD2 ASP A 40 9.898 15.771 -10.113 1.00 0.00 O ATOM 0 H ASP A 40 10.450 14.729 -5.400 1.00 0.00 H new ATOM 0 HA ASP A 40 8.352 14.784 -7.076 1.00 0.00 H new ATOM 0 HB2 ASP A 40 10.814 15.836 -7.129 1.00 0.00 H new ATOM 0 HB3 ASP A 40 11.090 14.566 -8.304 1.00 0.00 H new ATOM 584 N GLU A 41 10.141 12.081 -7.705 1.00 0.00 N ATOM 585 CA GLU A 41 10.107 10.783 -8.367 1.00 0.00 C ATOM 586 C GLU A 41 11.240 9.889 -7.870 1.00 0.00 C ATOM 587 O GLU A 41 12.222 10.370 -7.305 1.00 0.00 O ATOM 588 CB GLU A 41 10.209 10.956 -9.884 1.00 0.00 C ATOM 589 CG GLU A 41 11.541 11.522 -10.345 1.00 0.00 C ATOM 590 CD GLU A 41 12.644 10.482 -10.356 1.00 0.00 C ATOM 591 OE1 GLU A 41 12.400 9.364 -10.857 1.00 0.00 O ATOM 592 OE2 GLU A 41 13.752 10.785 -9.865 1.00 0.00 O ATOM 0 H GLU A 41 10.968 12.240 -7.129 1.00 0.00 H new ATOM 0 HA GLU A 41 9.157 10.306 -8.126 1.00 0.00 H new ATOM 0 HB2 GLU A 41 10.049 9.990 -10.363 1.00 0.00 H new ATOM 0 HB3 GLU A 41 9.408 11.615 -10.221 1.00 0.00 H new ATOM 0 HG2 GLU A 41 11.428 11.937 -11.347 1.00 0.00 H new ATOM 0 HG3 GLU A 41 11.829 12.344 -9.690 1.00 0.00 H new ATOM 599 N GLY A 42 11.095 8.585 -8.084 1.00 0.00 N ATOM 600 CA GLY A 42 12.112 7.644 -7.651 1.00 0.00 C ATOM 601 C GLY A 42 11.554 6.563 -6.746 1.00 0.00 C ATOM 602 O GLY A 42 10.340 6.455 -6.573 1.00 0.00 O ATOM 0 H GLY A 42 10.291 8.163 -8.550 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.570 7.181 -8.525 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.901 8.182 -7.125 1.00 0.00 H new ATOM 606 N ARG A 43 12.443 5.760 -6.170 1.00 0.00 N ATOM 607 CA ARG A 43 12.032 4.680 -5.281 1.00 0.00 C ATOM 608 C ARG A 43 10.996 5.170 -4.272 1.00 0.00 C ATOM 609 O ARG A 43 10.050 4.455 -3.944 1.00 0.00 O ATOM 610 CB ARG A 43 13.245 4.108 -4.545 1.00 0.00 C ATOM 611 CG ARG A 43 13.953 5.119 -3.659 1.00 0.00 C ATOM 612 CD ARG A 43 15.119 4.488 -2.915 1.00 0.00 C ATOM 613 NE ARG A 43 16.115 3.932 -3.827 1.00 0.00 N ATOM 614 CZ ARG A 43 17.001 3.008 -3.474 1.00 0.00 C ATOM 615 NH1 ARG A 43 17.016 2.539 -2.234 1.00 0.00 N ATOM 616 NH2 ARG A 43 17.875 2.551 -4.361 1.00 0.00 N ATOM 0 H ARG A 43 13.451 5.837 -6.303 1.00 0.00 H new ATOM 0 HA ARG A 43 11.580 3.896 -5.888 1.00 0.00 H new ATOM 0 HB2 ARG A 43 12.924 3.264 -3.934 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.954 3.720 -5.277 1.00 0.00 H new ATOM 0 HG2 ARG A 43 14.314 5.948 -4.268 1.00 0.00 H new ATOM 0 HG3 ARG A 43 13.245 5.535 -2.942 1.00 0.00 H new ATOM 0 HD2 ARG A 43 15.589 5.236 -2.277 1.00 0.00 H new ATOM 0 HD3 ARG A 43 14.747 3.700 -2.260 1.00 0.00 H new ATOM 0 HE ARG A 43 16.131 4.272 -4.788 1.00 0.00 H new ATOM 0 HH11 ARG A 43 16.346 2.888 -1.549 1.00 0.00 H new ATOM 0 HH12 ARG A 43 17.698 1.829 -1.965 1.00 0.00 H new ATOM 0 HH21 ARG A 43 17.867 2.909 -5.316 1.00 0.00 H new ATOM 0 HH22 ARG A 43 18.555 1.841 -4.088 1.00 0.00 H new ATOM 630 N TRP A 44 11.184 6.391 -3.786 1.00 0.00 N ATOM 631 CA TRP A 44 10.266 6.976 -2.814 1.00 0.00 C ATOM 632 C TRP A 44 9.237 7.864 -3.504 1.00 0.00 C ATOM 633 O TRP A 44 8.957 8.973 -3.049 1.00 0.00 O ATOM 634 CB TRP A 44 11.041 7.785 -1.773 1.00 0.00 C ATOM 635 CG TRP A 44 12.211 7.047 -1.197 1.00 0.00 C ATOM 636 CD1 TRP A 44 13.513 7.459 -1.182 1.00 0.00 C ATOM 637 CD2 TRP A 44 12.186 5.767 -0.555 1.00 0.00 C ATOM 638 NE1 TRP A 44 14.299 6.512 -0.569 1.00 0.00 N ATOM 639 CE2 TRP A 44 13.508 5.466 -0.175 1.00 0.00 C ATOM 640 CE3 TRP A 44 11.174 4.848 -0.262 1.00 0.00 C ATOM 641 CZ2 TRP A 44 13.842 4.284 0.481 1.00 0.00 C ATOM 642 CZ3 TRP A 44 11.508 3.676 0.388 1.00 0.00 C ATOM 643 CH2 TRP A 44 12.832 3.402 0.755 1.00 0.00 C ATOM 0 H TRP A 44 11.963 6.995 -4.048 1.00 0.00 H new ATOM 0 HA TRP A 44 9.739 6.164 -2.313 1.00 0.00 H new ATOM 0 HB2 TRP A 44 11.393 8.709 -2.231 1.00 0.00 H new ATOM 0 HB3 TRP A 44 10.365 8.067 -0.966 1.00 0.00 H new ATOM 0 HD1 TRP A 44 13.872 8.392 -1.591 1.00 0.00 H new ATOM 0 HE1 TRP A 44 15.307 6.578 -0.430 1.00 0.00 H new ATOM 0 HE3 TRP A 44 10.150 5.051 -0.539 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 14.862 4.071 0.764 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 10.735 2.958 0.617 1.00 0.00 H new ATOM 0 HH2 TRP A 44 13.060 2.477 1.264 1.00 0.00 H new ATOM 654 N ARG A 45 8.677 7.370 -4.604 1.00 0.00 N ATOM 655 CA ARG A 45 7.679 8.120 -5.356 1.00 0.00 C ATOM 656 C ARG A 45 6.272 7.626 -5.036 1.00 0.00 C ATOM 657 O ARG A 45 5.993 6.428 -5.101 1.00 0.00 O ATOM 658 CB ARG A 45 7.944 7.999 -6.858 1.00 0.00 C ATOM 659 CG ARG A 45 7.608 6.630 -7.427 1.00 0.00 C ATOM 660 CD ARG A 45 7.985 6.530 -8.897 1.00 0.00 C ATOM 661 NE ARG A 45 9.350 6.044 -9.079 1.00 0.00 N ATOM 662 CZ ARG A 45 9.772 5.433 -10.181 1.00 0.00 C ATOM 663 NH1 ARG A 45 8.938 5.234 -11.193 1.00 0.00 N ATOM 664 NH2 ARG A 45 11.029 5.019 -10.272 1.00 0.00 N ATOM 0 H ARG A 45 8.898 6.454 -4.994 1.00 0.00 H new ATOM 0 HA ARG A 45 7.753 9.168 -5.064 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.360 8.755 -7.383 1.00 0.00 H new ATOM 0 HB3 ARG A 45 8.994 8.216 -7.052 1.00 0.00 H new ATOM 0 HG2 ARG A 45 8.134 5.861 -6.862 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.541 6.438 -7.310 1.00 0.00 H new ATOM 0 HD2 ARG A 45 7.291 5.860 -9.405 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.883 7.509 -9.365 1.00 0.00 H new ATOM 0 HE ARG A 45 10.016 6.181 -8.319 1.00 0.00 H new ATOM 0 HH11 ARG A 45 7.971 5.550 -11.126 1.00 0.00 H new ATOM 0 HH12 ARG A 45 9.264 4.765 -12.038 1.00 0.00 H new ATOM 0 HH21 ARG A 45 11.673 5.170 -9.495 1.00 0.00 H new ATOM 0 HH22 ARG A 45 11.352 4.550 -11.118 1.00 0.00 H new ATOM 678 N LEU A 46 5.389 8.556 -4.689 1.00 0.00 N ATOM 679 CA LEU A 46 4.009 8.215 -4.357 1.00 0.00 C ATOM 680 C LEU A 46 3.306 7.573 -5.549 1.00 0.00 C ATOM 681 O LEU A 46 3.177 8.185 -6.609 1.00 0.00 O ATOM 682 CB LEU A 46 3.247 9.465 -3.914 1.00 0.00 C ATOM 683 CG LEU A 46 1.863 9.228 -3.309 1.00 0.00 C ATOM 684 CD1 LEU A 46 1.429 10.429 -2.483 1.00 0.00 C ATOM 685 CD2 LEU A 46 0.846 8.935 -4.402 1.00 0.00 C ATOM 0 H LEU A 46 5.603 9.551 -4.630 1.00 0.00 H new ATOM 0 HA LEU A 46 4.025 7.497 -3.537 1.00 0.00 H new ATOM 0 HB2 LEU A 46 3.855 9.997 -3.182 1.00 0.00 H new ATOM 0 HB3 LEU A 46 3.137 10.123 -4.776 1.00 0.00 H new ATOM 0 HG LEU A 46 1.919 8.361 -2.651 1.00 0.00 H new ATOM 0 HD11 LEU A 46 0.442 10.242 -2.060 1.00 0.00 H new ATOM 0 HD12 LEU A 46 2.144 10.594 -1.677 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.390 11.313 -3.119 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -0.133 8.769 -3.953 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.793 9.782 -5.086 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.149 8.044 -4.951 1.00 0.00 H new ATOM 697 N ILE A 47 2.851 6.338 -5.365 1.00 0.00 N ATOM 698 CA ILE A 47 2.158 5.615 -6.423 1.00 0.00 C ATOM 699 C ILE A 47 0.695 5.381 -6.063 1.00 0.00 C ATOM 700 O ILE A 47 0.384 4.844 -4.998 1.00 0.00 O ATOM 701 CB ILE A 47 2.827 4.257 -6.709 1.00 0.00 C ATOM 702 CG1 ILE A 47 4.254 4.465 -7.222 1.00 0.00 C ATOM 703 CG2 ILE A 47 2.007 3.464 -7.716 1.00 0.00 C ATOM 704 CD1 ILE A 47 5.037 3.179 -7.367 1.00 0.00 C ATOM 0 H ILE A 47 2.950 5.818 -4.493 1.00 0.00 H new ATOM 0 HA ILE A 47 2.215 6.235 -7.317 1.00 0.00 H new ATOM 0 HB ILE A 47 2.874 3.689 -5.780 1.00 0.00 H new ATOM 0 HG12 ILE A 47 4.214 4.968 -8.188 1.00 0.00 H new ATOM 0 HG13 ILE A 47 4.784 5.129 -6.539 1.00 0.00 H new ATOM 0 HG21 ILE A 47 2.493 2.507 -7.908 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.008 3.290 -7.316 1.00 0.00 H new ATOM 0 HG23 ILE A 47 1.932 4.026 -8.647 1.00 0.00 H new ATOM 0 HD11 ILE A 47 6.039 3.402 -7.735 1.00 0.00 H new ATOM 0 HD12 ILE A 47 5.108 2.685 -6.398 1.00 0.00 H new ATOM 0 HD13 ILE A 47 4.530 2.522 -8.073 1.00 0.00 H new ATOM 716 N LEU A 48 -0.201 5.787 -6.956 1.00 0.00 N ATOM 717 CA LEU A 48 -1.633 5.620 -6.733 1.00 0.00 C ATOM 718 C LEU A 48 -2.163 4.404 -7.485 1.00 0.00 C ATOM 719 O LEU A 48 -1.797 4.164 -8.636 1.00 0.00 O ATOM 720 CB LEU A 48 -2.387 6.876 -7.175 1.00 0.00 C ATOM 721 CG LEU A 48 -2.050 8.162 -6.419 1.00 0.00 C ATOM 722 CD1 LEU A 48 -2.630 9.370 -7.137 1.00 0.00 C ATOM 723 CD2 LEU A 48 -2.567 8.091 -4.989 1.00 0.00 C ATOM 0 H LEU A 48 0.039 6.234 -7.841 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.794 5.463 -5.667 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -2.191 7.039 -8.235 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -3.456 6.688 -7.074 1.00 0.00 H new ATOM 0 HG LEU A 48 -0.966 8.269 -6.388 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.380 10.276 -6.585 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.213 9.431 -8.142 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.714 9.270 -7.200 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.318 9.014 -4.466 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -3.649 7.960 -4.999 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -2.104 7.248 -4.476 1.00 0.00 H new ATOM 735 N CYS A 49 -3.029 3.640 -6.828 1.00 0.00 N ATOM 736 CA CYS A 49 -3.613 2.449 -7.434 1.00 0.00 C ATOM 737 C CYS A 49 -4.047 2.726 -8.870 1.00 0.00 C ATOM 738 O CYS A 49 -4.349 3.864 -9.229 1.00 0.00 O ATOM 739 CB CYS A 49 -4.809 1.966 -6.611 1.00 0.00 C ATOM 740 SG CYS A 49 -5.587 0.448 -7.250 1.00 0.00 S ATOM 0 H CYS A 49 -3.342 3.824 -5.875 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.852 1.669 -7.448 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.484 1.791 -5.586 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -5.557 2.758 -6.577 1.00 0.00 H new ATOM 0 HG CYS A 49 -6.193 -0.171 -6.280 1.00 0.00 H new ATOM 745 N ALA A 50 -4.077 1.678 -9.686 1.00 0.00 N ATOM 746 CA ALA A 50 -4.477 1.808 -11.082 1.00 0.00 C ATOM 747 C ALA A 50 -5.908 1.323 -11.291 1.00 0.00 C ATOM 748 O ALA A 50 -6.690 1.952 -12.004 1.00 0.00 O ATOM 749 CB ALA A 50 -3.520 1.037 -11.979 1.00 0.00 C ATOM 0 H ALA A 50 -3.829 0.729 -9.405 1.00 0.00 H new ATOM 0 HA ALA A 50 -4.437 2.864 -11.349 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -3.831 1.143 -13.018 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.511 1.432 -11.860 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.532 -0.017 -11.702 1.00 0.00 H new ATOM 755 N THR A 51 -6.244 0.200 -10.665 1.00 0.00 N ATOM 756 CA THR A 51 -7.580 -0.371 -10.783 1.00 0.00 C ATOM 757 C THR A 51 -8.643 0.618 -10.317 1.00 0.00 C ATOM 758 O THR A 51 -9.612 0.885 -11.029 1.00 0.00 O ATOM 759 CB THR A 51 -7.711 -1.670 -9.967 1.00 0.00 C ATOM 760 OG1 THR A 51 -6.764 -2.638 -10.432 1.00 0.00 O ATOM 761 CG2 THR A 51 -9.118 -2.238 -10.074 1.00 0.00 C ATOM 0 H THR A 51 -5.609 -0.333 -10.071 1.00 0.00 H new ATOM 0 HA THR A 51 -7.735 -0.597 -11.838 1.00 0.00 H new ATOM 0 HB THR A 51 -7.509 -1.437 -8.921 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.852 -3.461 -9.907 1.00 0.00 H new ATOM 0 HG21 THR A 51 -9.185 -3.155 -9.489 1.00 0.00 H new ATOM 0 HG22 THR A 51 -9.834 -1.511 -9.692 1.00 0.00 H new ATOM 0 HG23 THR A 51 -9.344 -2.456 -11.118 1.00 0.00 H new ATOM 769 N CYS A 52 -8.457 1.159 -9.118 1.00 0.00 N ATOM 770 CA CYS A 52 -9.399 2.118 -8.556 1.00 0.00 C ATOM 771 C CYS A 52 -8.796 3.519 -8.525 1.00 0.00 C ATOM 772 O CYS A 52 -9.424 4.487 -8.951 1.00 0.00 O ATOM 773 CB CYS A 52 -9.808 1.696 -7.144 1.00 0.00 C ATOM 774 SG CYS A 52 -8.421 1.593 -5.967 1.00 0.00 S ATOM 0 H CYS A 52 -7.661 0.949 -8.516 1.00 0.00 H new ATOM 0 HA CYS A 52 -10.283 2.136 -9.193 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -10.542 2.406 -6.763 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -10.300 0.725 -7.195 1.00 0.00 H new ATOM 0 HG CYS A 52 -7.333 1.276 -6.605 1.00 0.00 H new ATOM 779 N GLY A 53 -7.571 3.619 -8.018 1.00 0.00 N ATOM 780 CA GLY A 53 -6.902 4.905 -7.940 1.00 0.00 C ATOM 781 C GLY A 53 -7.354 5.723 -6.747 1.00 0.00 C ATOM 782 O GLY A 53 -7.769 6.872 -6.895 1.00 0.00 O ATOM 0 H GLY A 53 -7.030 2.832 -7.660 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -5.825 4.748 -7.881 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -7.093 5.466 -8.855 1.00 0.00 H new ATOM 786 N SER A 54 -7.277 5.129 -5.561 1.00 0.00 N ATOM 787 CA SER A 54 -7.687 5.808 -4.337 1.00 0.00 C ATOM 788 C SER A 54 -6.572 5.772 -3.296 1.00 0.00 C ATOM 789 O SER A 54 -6.274 6.779 -2.653 1.00 0.00 O ATOM 790 CB SER A 54 -8.951 5.161 -3.769 1.00 0.00 C ATOM 791 OG SER A 54 -8.699 3.833 -3.345 1.00 0.00 O ATOM 0 H SER A 54 -6.934 4.178 -5.421 1.00 0.00 H new ATOM 0 HA SER A 54 -7.899 6.849 -4.582 1.00 0.00 H new ATOM 0 HB2 SER A 54 -9.319 5.750 -2.929 1.00 0.00 H new ATOM 0 HB3 SER A 54 -9.735 5.161 -4.526 1.00 0.00 H new ATOM 0 HG SER A 54 -8.632 3.247 -4.128 1.00 0.00 H new ATOM 797 N HIS A 55 -5.958 4.604 -3.136 1.00 0.00 N ATOM 798 CA HIS A 55 -4.875 4.435 -2.173 1.00 0.00 C ATOM 799 C HIS A 55 -3.563 4.977 -2.731 1.00 0.00 C ATOM 800 O HIS A 55 -3.398 5.106 -3.944 1.00 0.00 O ATOM 801 CB HIS A 55 -4.715 2.959 -1.806 1.00 0.00 C ATOM 802 CG HIS A 55 -5.739 2.472 -0.827 1.00 0.00 C ATOM 803 ND1 HIS A 55 -5.425 2.080 0.457 1.00 0.00 N ATOM 804 CD2 HIS A 55 -7.077 2.315 -0.950 1.00 0.00 C ATOM 805 CE1 HIS A 55 -6.526 1.701 1.081 1.00 0.00 C ATOM 806 NE2 HIS A 55 -7.543 1.835 0.249 1.00 0.00 N ATOM 0 H HIS A 55 -6.192 3.761 -3.660 1.00 0.00 H new ATOM 0 HA HIS A 55 -5.129 4.999 -1.276 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -4.777 2.358 -2.713 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -3.721 2.803 -1.388 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -7.669 2.528 -1.828 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -6.585 1.343 2.098 1.00 0.00 H new ATOM 0 HE2 HIS A 55 -8.516 1.617 0.462 1.00 0.00 H new ATOM 815 N GLY A 56 -2.631 5.295 -1.838 1.00 0.00 N ATOM 816 CA GLY A 56 -1.346 5.821 -2.260 1.00 0.00 C ATOM 817 C GLY A 56 -0.213 5.382 -1.354 1.00 0.00 C ATOM 818 O GLY A 56 -0.281 5.550 -0.136 1.00 0.00 O ATOM 0 H GLY A 56 -2.743 5.198 -0.829 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -1.140 5.493 -3.279 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -1.391 6.910 -2.278 1.00 0.00 H new ATOM 822 N THR A 57 0.832 4.814 -1.948 1.00 0.00 N ATOM 823 CA THR A 57 1.983 4.347 -1.186 1.00 0.00 C ATOM 824 C THR A 57 3.258 4.413 -2.020 1.00 0.00 C ATOM 825 O THR A 57 3.209 4.392 -3.250 1.00 0.00 O ATOM 826 CB THR A 57 1.781 2.901 -0.693 1.00 0.00 C ATOM 827 OG1 THR A 57 2.501 2.695 0.527 1.00 0.00 O ATOM 828 CG2 THR A 57 2.249 1.902 -1.740 1.00 0.00 C ATOM 0 H THR A 57 0.905 4.666 -2.955 1.00 0.00 H new ATOM 0 HA THR A 57 2.081 5.007 -0.324 1.00 0.00 H new ATOM 0 HB THR A 57 0.717 2.745 -0.517 1.00 0.00 H new ATOM 0 HG1 THR A 57 3.416 2.409 0.323 1.00 0.00 H new ATOM 0 HG21 THR A 57 2.097 0.888 -1.369 1.00 0.00 H new ATOM 0 HG22 THR A 57 1.678 2.043 -2.658 1.00 0.00 H new ATOM 0 HG23 THR A 57 3.308 2.058 -1.944 1.00 0.00 H new ATOM 836 N HIS A 58 4.399 4.494 -1.342 1.00 0.00 N ATOM 837 CA HIS A 58 5.688 4.563 -2.021 1.00 0.00 C ATOM 838 C HIS A 58 5.871 3.374 -2.960 1.00 0.00 C ATOM 839 O HIS A 58 5.021 2.487 -3.027 1.00 0.00 O ATOM 840 CB HIS A 58 6.825 4.601 -0.999 1.00 0.00 C ATOM 841 CG HIS A 58 6.599 5.579 0.112 1.00 0.00 C ATOM 842 ND1 HIS A 58 5.746 5.335 1.168 1.00 0.00 N ATOM 843 CD2 HIS A 58 7.122 6.808 0.329 1.00 0.00 C ATOM 844 CE1 HIS A 58 5.753 6.373 1.985 1.00 0.00 C ATOM 845 NE2 HIS A 58 6.580 7.280 1.500 1.00 0.00 N ATOM 0 H HIS A 58 4.457 4.513 -0.324 1.00 0.00 H new ATOM 0 HA HIS A 58 5.711 5.478 -2.613 1.00 0.00 H new ATOM 0 HB2 HIS A 58 6.955 3.605 -0.575 1.00 0.00 H new ATOM 0 HB3 HIS A 58 7.754 4.853 -1.510 1.00 0.00 H new ATOM 0 HD2 HIS A 58 7.833 7.322 -0.301 1.00 0.00 H new ATOM 0 HE1 HIS A 58 5.179 6.464 2.895 1.00 0.00 H new ATOM 0 HE2 HIS A 58 6.784 8.184 1.925 1.00 0.00 H new ATOM 853 N ARG A 59 6.986 3.364 -3.684 1.00 0.00 N ATOM 854 CA ARG A 59 7.279 2.286 -4.620 1.00 0.00 C ATOM 855 C ARG A 59 7.743 1.035 -3.880 1.00 0.00 C ATOM 856 O ARG A 59 7.049 0.019 -3.863 1.00 0.00 O ATOM 857 CB ARG A 59 8.350 2.728 -5.619 1.00 0.00 C ATOM 858 CG ARG A 59 8.239 2.044 -6.973 1.00 0.00 C ATOM 859 CD ARG A 59 9.076 0.776 -7.027 1.00 0.00 C ATOM 860 NE ARG A 59 9.574 0.506 -8.373 1.00 0.00 N ATOM 861 CZ ARG A 59 8.789 0.199 -9.399 1.00 0.00 C ATOM 862 NH1 ARG A 59 7.475 0.123 -9.234 1.00 0.00 N ATOM 863 NH2 ARG A 59 9.317 -0.033 -10.594 1.00 0.00 N ATOM 0 H ARG A 59 7.701 4.090 -3.640 1.00 0.00 H new ATOM 0 HA ARG A 59 6.363 2.048 -5.161 1.00 0.00 H new ATOM 0 HB2 ARG A 59 8.281 3.807 -5.759 1.00 0.00 H new ATOM 0 HB3 ARG A 59 9.334 2.524 -5.198 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.196 1.801 -7.175 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.564 2.729 -7.756 1.00 0.00 H new ATOM 0 HD2 ARG A 59 9.918 0.868 -6.341 1.00 0.00 H new ATOM 0 HD3 ARG A 59 8.477 -0.068 -6.686 1.00 0.00 H new ATOM 0 HE ARG A 59 10.580 0.556 -8.534 1.00 0.00 H new ATOM 0 HH11 ARG A 59 7.065 0.301 -8.317 1.00 0.00 H new ATOM 0 HH12 ARG A 59 6.875 -0.113 -10.024 1.00 0.00 H new ATOM 0 HH21 ARG A 59 10.327 0.024 -10.725 1.00 0.00 H new ATOM 0 HH22 ARG A 59 8.713 -0.269 -11.381 1.00 0.00 H new ATOM 877 N ASP A 60 8.921 1.117 -3.271 1.00 0.00 N ATOM 878 CA ASP A 60 9.478 -0.008 -2.530 1.00 0.00 C ATOM 879 C ASP A 60 8.573 -0.392 -1.364 1.00 0.00 C ATOM 880 O ASP A 60 8.376 -1.574 -1.079 1.00 0.00 O ATOM 881 CB ASP A 60 10.877 0.336 -2.014 1.00 0.00 C ATOM 882 CG ASP A 60 11.759 -0.889 -1.872 1.00 0.00 C ATOM 883 OD1 ASP A 60 11.212 -1.997 -1.686 1.00 0.00 O ATOM 884 OD2 ASP A 60 12.996 -0.741 -1.948 1.00 0.00 O ATOM 0 H ASP A 60 9.508 1.951 -3.276 1.00 0.00 H new ATOM 0 HA ASP A 60 9.548 -0.859 -3.208 1.00 0.00 H new ATOM 0 HB2 ASP A 60 11.349 1.043 -2.696 1.00 0.00 H new ATOM 0 HB3 ASP A 60 10.793 0.833 -1.048 1.00 0.00 H new ATOM 889 N CYS A 61 8.024 0.614 -0.691 1.00 0.00 N ATOM 890 CA CYS A 61 7.141 0.383 0.445 1.00 0.00 C ATOM 891 C CYS A 61 6.085 -0.666 0.109 1.00 0.00 C ATOM 892 O CYS A 61 5.753 -1.515 0.937 1.00 0.00 O ATOM 893 CB CYS A 61 6.462 1.689 0.864 1.00 0.00 C ATOM 894 SG CYS A 61 5.530 1.576 2.425 1.00 0.00 S ATOM 0 H CYS A 61 8.176 1.598 -0.913 1.00 0.00 H new ATOM 0 HA CYS A 61 7.745 0.013 1.273 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.221 2.465 0.962 1.00 0.00 H new ATOM 0 HB3 CYS A 61 5.784 2.004 0.071 1.00 0.00 H new ATOM 0 HG CYS A 61 5.875 2.555 3.208 1.00 0.00 H new ATOM 899 N SER A 62 5.562 -0.602 -1.111 1.00 0.00 N ATOM 900 CA SER A 62 4.542 -1.544 -1.556 1.00 0.00 C ATOM 901 C SER A 62 5.179 -2.829 -2.077 1.00 0.00 C ATOM 902 O SER A 62 4.640 -3.486 -2.967 1.00 0.00 O ATOM 903 CB SER A 62 3.675 -0.913 -2.647 1.00 0.00 C ATOM 904 OG SER A 62 4.402 0.063 -3.374 1.00 0.00 O ATOM 0 H SER A 62 5.828 0.093 -1.809 1.00 0.00 H new ATOM 0 HA SER A 62 3.914 -1.791 -0.700 1.00 0.00 H new ATOM 0 HB2 SER A 62 3.319 -1.687 -3.327 1.00 0.00 H new ATOM 0 HB3 SER A 62 2.794 -0.455 -2.197 1.00 0.00 H new ATOM 0 HG SER A 62 4.503 0.870 -2.827 1.00 0.00 H new ATOM 910 N SER A 63 6.331 -3.181 -1.514 1.00 0.00 N ATOM 911 CA SER A 63 7.045 -4.385 -1.923 1.00 0.00 C ATOM 912 C SER A 63 6.919 -4.606 -3.428 1.00 0.00 C ATOM 913 O SER A 63 6.697 -5.727 -3.886 1.00 0.00 O ATOM 914 CB SER A 63 6.507 -5.603 -1.171 1.00 0.00 C ATOM 915 OG SER A 63 7.391 -6.705 -1.285 1.00 0.00 O ATOM 0 H SER A 63 6.789 -2.650 -0.774 1.00 0.00 H new ATOM 0 HA SER A 63 8.099 -4.253 -1.679 1.00 0.00 H new ATOM 0 HB2 SER A 63 6.367 -5.352 -0.119 1.00 0.00 H new ATOM 0 HB3 SER A 63 5.529 -5.875 -1.567 1.00 0.00 H new ATOM 0 HG SER A 63 7.504 -6.938 -2.230 1.00 0.00 H new ATOM 921 N LEU A 64 7.063 -3.528 -4.191 1.00 0.00 N ATOM 922 CA LEU A 64 6.967 -3.603 -5.645 1.00 0.00 C ATOM 923 C LEU A 64 8.288 -4.058 -6.256 1.00 0.00 C ATOM 924 O LEU A 64 9.246 -4.351 -5.541 1.00 0.00 O ATOM 925 CB LEU A 64 6.567 -2.242 -6.219 1.00 0.00 C ATOM 926 CG LEU A 64 5.115 -1.819 -5.995 1.00 0.00 C ATOM 927 CD1 LEU A 64 4.915 -0.366 -6.398 1.00 0.00 C ATOM 928 CD2 LEU A 64 4.170 -2.725 -6.771 1.00 0.00 C ATOM 0 H LEU A 64 7.246 -2.593 -3.828 1.00 0.00 H new ATOM 0 HA LEU A 64 6.201 -4.337 -5.897 1.00 0.00 H new ATOM 0 HB2 LEU A 64 7.217 -1.482 -5.785 1.00 0.00 H new ATOM 0 HB3 LEU A 64 6.760 -2.252 -7.292 1.00 0.00 H new ATOM 0 HG LEU A 64 4.888 -1.915 -4.933 1.00 0.00 H new ATOM 0 HD11 LEU A 64 3.876 -0.082 -6.232 1.00 0.00 H new ATOM 0 HD12 LEU A 64 5.565 0.271 -5.798 1.00 0.00 H new ATOM 0 HD13 LEU A 64 5.160 -0.244 -7.453 1.00 0.00 H new ATOM 0 HD21 LEU A 64 3.141 -2.409 -6.600 1.00 0.00 H new ATOM 0 HD22 LEU A 64 4.397 -2.661 -7.835 1.00 0.00 H new ATOM 0 HD23 LEU A 64 4.295 -3.754 -6.434 1.00 0.00 H new ATOM 940 N ARG A 65 8.332 -4.112 -7.584 1.00 0.00 N ATOM 941 CA ARG A 65 9.537 -4.530 -8.291 1.00 0.00 C ATOM 942 C ARG A 65 10.111 -3.380 -9.114 1.00 0.00 C ATOM 943 O ARG A 65 9.430 -2.399 -9.415 1.00 0.00 O ATOM 944 CB ARG A 65 9.231 -5.720 -9.202 1.00 0.00 C ATOM 945 CG ARG A 65 9.396 -7.068 -8.519 1.00 0.00 C ATOM 946 CD ARG A 65 8.479 -8.117 -9.128 1.00 0.00 C ATOM 947 NE ARG A 65 7.125 -8.041 -8.587 1.00 0.00 N ATOM 948 CZ ARG A 65 6.068 -8.599 -9.167 1.00 0.00 C ATOM 949 NH1 ARG A 65 6.210 -9.272 -10.301 1.00 0.00 N ATOM 950 NH2 ARG A 65 4.868 -8.486 -8.613 1.00 0.00 N ATOM 0 H ARG A 65 7.548 -3.872 -8.191 1.00 0.00 H new ATOM 0 HA ARG A 65 10.278 -4.829 -7.550 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.209 -5.631 -9.570 1.00 0.00 H new ATOM 0 HB3 ARG A 65 9.888 -5.680 -10.071 1.00 0.00 H new ATOM 0 HG2 ARG A 65 10.432 -7.396 -8.604 1.00 0.00 H new ATOM 0 HG3 ARG A 65 9.180 -6.967 -7.455 1.00 0.00 H new ATOM 0 HD2 ARG A 65 8.445 -7.985 -10.209 1.00 0.00 H new ATOM 0 HD3 ARG A 65 8.889 -9.109 -8.941 1.00 0.00 H new ATOM 0 HE ARG A 65 6.983 -7.531 -7.715 1.00 0.00 H new ATOM 0 HH11 ARG A 65 7.132 -9.362 -10.729 1.00 0.00 H new ATOM 0 HH12 ARG A 65 5.398 -9.700 -10.745 1.00 0.00 H new ATOM 0 HH21 ARG A 65 4.756 -7.970 -7.740 1.00 0.00 H new ATOM 0 HH22 ARG A 65 4.058 -8.915 -9.060 1.00 0.00 H new ATOM 964 N PRO A 66 11.393 -3.501 -9.486 1.00 0.00 N ATOM 965 CA PRO A 66 12.087 -2.482 -10.279 1.00 0.00 C ATOM 966 C PRO A 66 11.575 -2.415 -11.714 1.00 0.00 C ATOM 967 O PRO A 66 12.092 -1.657 -12.533 1.00 0.00 O ATOM 968 CB PRO A 66 13.546 -2.944 -10.254 1.00 0.00 C ATOM 969 CG PRO A 66 13.473 -4.416 -10.030 1.00 0.00 C ATOM 970 CD PRO A 66 12.265 -4.643 -9.163 1.00 0.00 C ATOM 0 HA PRO A 66 11.936 -1.481 -9.876 1.00 0.00 H new ATOM 0 HB2 PRO A 66 14.051 -2.711 -11.191 1.00 0.00 H new ATOM 0 HB3 PRO A 66 14.104 -2.450 -9.459 1.00 0.00 H new ATOM 0 HG2 PRO A 66 13.381 -4.951 -10.975 1.00 0.00 H new ATOM 0 HG3 PRO A 66 14.377 -4.782 -9.543 1.00 0.00 H new ATOM 0 HD2 PRO A 66 11.782 -5.594 -9.388 1.00 0.00 H new ATOM 0 HD3 PRO A 66 12.527 -4.662 -8.105 1.00 0.00 H new ATOM 978 N ASN A 67 10.554 -3.213 -12.011 1.00 0.00 N ATOM 979 CA ASN A 67 9.972 -3.244 -13.347 1.00 0.00 C ATOM 980 C ASN A 67 8.492 -2.877 -13.304 1.00 0.00 C ATOM 981 O ASN A 67 7.996 -2.151 -14.166 1.00 0.00 O ATOM 982 CB ASN A 67 10.147 -4.631 -13.971 1.00 0.00 C ATOM 983 CG ASN A 67 11.584 -5.113 -13.912 1.00 0.00 C ATOM 984 OD1 ASN A 67 12.374 -4.855 -14.820 1.00 0.00 O ATOM 985 ND2 ASN A 67 11.927 -5.819 -12.841 1.00 0.00 N ATOM 0 H ASN A 67 10.113 -3.846 -11.344 1.00 0.00 H new ATOM 0 HA ASN A 67 10.493 -2.509 -13.960 1.00 0.00 H new ATOM 0 HB2 ASN A 67 9.506 -5.344 -13.452 1.00 0.00 H new ATOM 0 HB3 ASN A 67 9.818 -4.604 -15.010 1.00 0.00 H new ATOM 0 HD21 ASN A 67 12.879 -6.172 -12.746 1.00 0.00 H new ATOM 0 HD22 ASN A 67 11.238 -6.008 -12.113 1.00 0.00 H new ATOM 992 N SER A 68 7.791 -3.384 -12.295 1.00 0.00 N ATOM 993 CA SER A 68 6.366 -3.113 -12.141 1.00 0.00 C ATOM 994 C SER A 68 6.034 -1.689 -12.579 1.00 0.00 C ATOM 995 O SER A 68 6.677 -0.730 -12.152 1.00 0.00 O ATOM 996 CB SER A 68 5.940 -3.325 -10.687 1.00 0.00 C ATOM 997 OG SER A 68 4.537 -3.183 -10.542 1.00 0.00 O ATOM 0 H SER A 68 8.186 -3.985 -11.572 1.00 0.00 H new ATOM 0 HA SER A 68 5.817 -3.807 -12.777 1.00 0.00 H new ATOM 0 HB2 SER A 68 6.245 -4.318 -10.356 1.00 0.00 H new ATOM 0 HB3 SER A 68 6.450 -2.605 -10.046 1.00 0.00 H new ATOM 0 HG SER A 68 4.225 -3.752 -9.808 1.00 0.00 H new ATOM 1003 N LYS A 69 5.025 -1.560 -13.433 1.00 0.00 N ATOM 1004 CA LYS A 69 4.604 -0.255 -13.929 1.00 0.00 C ATOM 1005 C LYS A 69 3.527 0.346 -13.033 1.00 0.00 C ATOM 1006 O LYS A 69 3.659 1.473 -12.554 1.00 0.00 O ATOM 1007 CB LYS A 69 4.082 -0.376 -15.362 1.00 0.00 C ATOM 1008 CG LYS A 69 5.148 -0.778 -16.367 1.00 0.00 C ATOM 1009 CD LYS A 69 4.545 -1.503 -17.559 1.00 0.00 C ATOM 1010 CE LYS A 69 4.537 -3.009 -17.350 1.00 0.00 C ATOM 1011 NZ LYS A 69 3.500 -3.426 -16.366 1.00 0.00 N ATOM 0 H LYS A 69 4.483 -2.344 -13.797 1.00 0.00 H new ATOM 0 HA LYS A 69 5.470 0.407 -13.919 1.00 0.00 H new ATOM 0 HB2 LYS A 69 3.277 -1.111 -15.386 1.00 0.00 H new ATOM 0 HB3 LYS A 69 3.651 0.578 -15.664 1.00 0.00 H new ATOM 0 HG2 LYS A 69 5.679 0.110 -16.710 1.00 0.00 H new ATOM 0 HG3 LYS A 69 5.883 -1.421 -15.882 1.00 0.00 H new ATOM 0 HD2 LYS A 69 3.526 -1.152 -17.722 1.00 0.00 H new ATOM 0 HD3 LYS A 69 5.113 -1.262 -18.458 1.00 0.00 H new ATOM 0 HE2 LYS A 69 4.355 -3.507 -18.302 1.00 0.00 H new ATOM 0 HE3 LYS A 69 5.518 -3.333 -17.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 3.238 -4.418 -16.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 3.877 -3.328 -15.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 2.659 -2.823 -16.471 1.00 0.00 H new ATOM 1025 N LYS A 70 2.460 -0.413 -12.807 1.00 0.00 N ATOM 1026 CA LYS A 70 1.359 0.043 -11.966 1.00 0.00 C ATOM 1027 C LYS A 70 1.237 -0.822 -10.715 1.00 0.00 C ATOM 1028 O LYS A 70 1.654 -1.980 -10.707 1.00 0.00 O ATOM 1029 CB LYS A 70 0.045 0.015 -12.750 1.00 0.00 C ATOM 1030 CG LYS A 70 -0.488 -1.386 -12.993 1.00 0.00 C ATOM 1031 CD LYS A 70 -1.757 -1.363 -13.829 1.00 0.00 C ATOM 1032 CE LYS A 70 -2.629 -2.577 -13.551 1.00 0.00 C ATOM 1033 NZ LYS A 70 -3.462 -2.395 -12.330 1.00 0.00 N ATOM 0 H LYS A 70 2.334 -1.348 -13.195 1.00 0.00 H new ATOM 0 HA LYS A 70 1.569 1.068 -11.659 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -0.705 0.591 -12.207 1.00 0.00 H new ATOM 0 HB3 LYS A 70 0.194 0.510 -13.710 1.00 0.00 H new ATOM 0 HG2 LYS A 70 0.271 -1.982 -13.499 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -0.689 -1.870 -12.038 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -2.319 -0.454 -13.615 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -1.497 -1.335 -14.887 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -3.277 -2.763 -14.408 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -1.998 -3.458 -13.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -3.829 -3.317 -12.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -2.882 -1.981 -11.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -4.257 -1.760 -12.544 1.00 0.00 H new ATOM 1047 N TRP A 71 0.660 -0.253 -9.663 1.00 0.00 N ATOM 1048 CA TRP A 71 0.481 -0.973 -8.407 1.00 0.00 C ATOM 1049 C TRP A 71 -0.988 -1.000 -8.000 1.00 0.00 C ATOM 1050 O TRP A 71 -1.722 -0.040 -8.230 1.00 0.00 O ATOM 1051 CB TRP A 71 1.318 -0.328 -7.302 1.00 0.00 C ATOM 1052 CG TRP A 71 0.759 -0.547 -5.929 1.00 0.00 C ATOM 1053 CD1 TRP A 71 0.925 -1.650 -5.142 1.00 0.00 C ATOM 1054 CD2 TRP A 71 -0.060 0.361 -5.182 1.00 0.00 C ATOM 1055 NE1 TRP A 71 0.260 -1.484 -3.951 1.00 0.00 N ATOM 1056 CE2 TRP A 71 -0.351 -0.258 -3.951 1.00 0.00 C ATOM 1057 CE3 TRP A 71 -0.573 1.636 -5.433 1.00 0.00 C ATOM 1058 CZ2 TRP A 71 -1.134 0.356 -2.976 1.00 0.00 C ATOM 1059 CZ3 TRP A 71 -1.349 2.244 -4.465 1.00 0.00 C ATOM 1060 CH2 TRP A 71 -1.623 1.605 -3.249 1.00 0.00 C ATOM 0 H TRP A 71 0.308 0.704 -9.654 1.00 0.00 H new ATOM 0 HA TRP A 71 0.817 -2.000 -8.554 1.00 0.00 H new ATOM 0 HB2 TRP A 71 2.331 -0.729 -7.342 1.00 0.00 H new ATOM 0 HB3 TRP A 71 1.391 0.743 -7.490 1.00 0.00 H new ATOM 0 HD1 TRP A 71 1.496 -2.525 -5.415 1.00 0.00 H new ATOM 0 HE1 TRP A 71 0.227 -2.163 -3.191 1.00 0.00 H new ATOM 0 HE3 TRP A 71 -0.367 2.137 -6.367 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 -1.348 -0.136 -2.038 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 -1.751 3.229 -4.649 1.00 0.00 H new ATOM 0 HH2 TRP A 71 -2.232 2.108 -2.512 1.00 0.00 H new ATOM 1071 N GLU A 72 -1.409 -2.106 -7.394 1.00 0.00 N ATOM 1072 CA GLU A 72 -2.792 -2.256 -6.956 1.00 0.00 C ATOM 1073 C GLU A 72 -2.887 -2.221 -5.433 1.00 0.00 C ATOM 1074 O GLU A 72 -2.009 -2.727 -4.733 1.00 0.00 O ATOM 1075 CB GLU A 72 -3.378 -3.566 -7.484 1.00 0.00 C ATOM 1076 CG GLU A 72 -3.731 -3.523 -8.962 1.00 0.00 C ATOM 1077 CD GLU A 72 -3.593 -4.876 -9.634 1.00 0.00 C ATOM 1078 OE1 GLU A 72 -4.018 -5.884 -9.031 1.00 0.00 O ATOM 1079 OE2 GLU A 72 -3.062 -4.925 -10.763 1.00 0.00 O ATOM 0 H GLU A 72 -0.813 -2.910 -7.195 1.00 0.00 H new ATOM 0 HA GLU A 72 -3.366 -1.421 -7.358 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -2.662 -4.370 -7.313 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -4.273 -3.810 -6.912 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -4.755 -3.167 -9.077 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -3.085 -2.804 -9.465 1.00 0.00 H new ATOM 1086 N CYS A 73 -3.958 -1.620 -4.926 1.00 0.00 N ATOM 1087 CA CYS A 73 -4.169 -1.517 -3.487 1.00 0.00 C ATOM 1088 C CYS A 73 -4.686 -2.835 -2.918 1.00 0.00 C ATOM 1089 O CYS A 73 -5.004 -3.762 -3.661 1.00 0.00 O ATOM 1090 CB CYS A 73 -5.156 -0.391 -3.175 1.00 0.00 C ATOM 1091 SG CYS A 73 -6.875 -0.754 -3.658 1.00 0.00 S ATOM 0 H CYS A 73 -4.694 -1.196 -5.491 1.00 0.00 H new ATOM 0 HA CYS A 73 -3.211 -1.291 -3.019 1.00 0.00 H new ATOM 0 HB2 CYS A 73 -5.127 -0.183 -2.106 1.00 0.00 H new ATOM 0 HB3 CYS A 73 -4.830 0.515 -3.685 1.00 0.00 H new ATOM 0 HG CYS A 73 -7.298 0.161 -4.479 1.00 0.00 H new ATOM 1096 N ASN A 74 -4.769 -2.909 -1.593 1.00 0.00 N ATOM 1097 CA ASN A 74 -5.247 -4.113 -0.923 1.00 0.00 C ATOM 1098 C ASN A 74 -6.657 -4.469 -1.385 1.00 0.00 C ATOM 1099 O ASN A 74 -6.907 -5.581 -1.848 1.00 0.00 O ATOM 1100 CB ASN A 74 -5.230 -3.919 0.594 1.00 0.00 C ATOM 1101 CG ASN A 74 -5.665 -5.164 1.342 1.00 0.00 C ATOM 1102 OD1 ASN A 74 -4.838 -5.989 1.731 1.00 0.00 O ATOM 1103 ND2 ASN A 74 -6.969 -5.306 1.546 1.00 0.00 N ATOM 0 H ASN A 74 -4.511 -2.150 -0.963 1.00 0.00 H new ATOM 0 HA ASN A 74 -4.579 -4.934 -1.185 1.00 0.00 H new ATOM 0 HB2 ASN A 74 -4.225 -3.641 0.911 1.00 0.00 H new ATOM 0 HB3 ASN A 74 -5.888 -3.091 0.859 1.00 0.00 H new ATOM 0 HD21 ASN A 74 -7.321 -6.124 2.043 1.00 0.00 H new ATOM 0 HD22 ASN A 74 -7.619 -4.597 1.206 1.00 0.00 H new ATOM 1110 N GLU A 75 -7.574 -3.515 -1.257 1.00 0.00 N ATOM 1111 CA GLU A 75 -8.959 -3.728 -1.661 1.00 0.00 C ATOM 1112 C GLU A 75 -9.029 -4.493 -2.979 1.00 0.00 C ATOM 1113 O GLU A 75 -9.835 -5.412 -3.135 1.00 0.00 O ATOM 1114 CB GLU A 75 -9.686 -2.389 -1.796 1.00 0.00 C ATOM 1115 CG GLU A 75 -9.764 -1.604 -0.497 1.00 0.00 C ATOM 1116 CD GLU A 75 -10.387 -2.403 0.631 1.00 0.00 C ATOM 1117 OE1 GLU A 75 -11.460 -3.002 0.412 1.00 0.00 O ATOM 1118 OE2 GLU A 75 -9.799 -2.430 1.733 1.00 0.00 O ATOM 0 H GLU A 75 -7.383 -2.588 -0.877 1.00 0.00 H new ATOM 0 HA GLU A 75 -9.449 -4.322 -0.889 1.00 0.00 H new ATOM 0 HB2 GLU A 75 -9.178 -1.783 -2.546 1.00 0.00 H new ATOM 0 HB3 GLU A 75 -10.696 -2.569 -2.163 1.00 0.00 H new ATOM 0 HG2 GLU A 75 -8.761 -1.291 -0.205 1.00 0.00 H new ATOM 0 HG3 GLU A 75 -10.346 -0.697 -0.659 1.00 0.00 H new ATOM 1125 N CYS A 76 -8.180 -4.108 -3.926 1.00 0.00 N ATOM 1126 CA CYS A 76 -8.145 -4.755 -5.232 1.00 0.00 C ATOM 1127 C CYS A 76 -7.420 -6.095 -5.155 1.00 0.00 C ATOM 1128 O CYS A 76 -7.928 -7.116 -5.621 1.00 0.00 O ATOM 1129 CB CYS A 76 -7.458 -3.848 -6.255 1.00 0.00 C ATOM 1130 SG CYS A 76 -8.397 -2.342 -6.663 1.00 0.00 S ATOM 0 H CYS A 76 -7.506 -3.350 -3.813 1.00 0.00 H new ATOM 0 HA CYS A 76 -9.172 -4.935 -5.549 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -6.480 -3.560 -5.870 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -7.286 -4.415 -7.170 1.00 0.00 H new ATOM 0 HG CYS A 76 -8.146 -1.422 -5.780 1.00 0.00 H new ATOM 1135 N LEU A 77 -6.230 -6.085 -4.564 1.00 0.00 N ATOM 1136 CA LEU A 77 -5.434 -7.299 -4.426 1.00 0.00 C ATOM 1137 C LEU A 77 -6.258 -8.423 -3.805 1.00 0.00 C ATOM 1138 O LEU A 77 -7.230 -8.189 -3.086 1.00 0.00 O ATOM 1139 CB LEU A 77 -4.196 -7.026 -3.570 1.00 0.00 C ATOM 1140 CG LEU A 77 -3.113 -6.159 -4.213 1.00 0.00 C ATOM 1141 CD1 LEU A 77 -2.043 -5.798 -3.195 1.00 0.00 C ATOM 1142 CD2 LEU A 77 -2.496 -6.875 -5.407 1.00 0.00 C ATOM 0 H LEU A 77 -5.795 -5.249 -4.173 1.00 0.00 H new ATOM 0 HA LEU A 77 -5.118 -7.612 -5.421 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -4.517 -6.545 -2.646 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -3.752 -7.982 -3.294 1.00 0.00 H new ATOM 0 HG LEU A 77 -3.575 -5.237 -4.566 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -1.281 -5.181 -3.671 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -2.496 -5.245 -2.372 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -1.584 -6.709 -2.811 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -1.727 -6.244 -5.852 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -2.049 -7.813 -5.078 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -3.269 -7.082 -6.147 1.00 0.00 H new