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 161:sc= 0.0639 USER MOD Set 1.2: A 52 CYS SG : rot -45:sc= -0.178! USER MOD Set 1.3: A 55 HIS : no HD1:sc= -5.35! C(o=-7.2!,f=-7.1!) USER MOD Set 1.4: A 73 CYS SG : rot -36:sc= -1.86! USER MOD Set 1.5: A 76 CYS SG : rot 75:sc= 0.137 USER MOD Set 2.1: A 24 CYS SG : rot 101:sc= 0.382 USER MOD Set 2.2: A 29 CYS SG : rot 57:sc= -0.208 USER MOD Set 2.3: A 57 THR OG1 : rot 81:sc= -0.323 USER MOD Set 2.4: A 58 HIS : no HD1:sc= -5.56! C(o=-10!,f=-12!) USER MOD Set 2.5: A 61 CYS SG : rot 2:sc= -4.59! 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= -0.821 X(o=-0.82,f=-0.94) USER MOD Single : A 37 SER OG : rot 24:sc= 0.461! USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.408 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 139:sc= 0.761 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 67 ASN : amide:sc= -0.0678 K(o=-0.068,f=-0.86) 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+ -156:sc= -0.108 (180deg=-0.694) USER MOD Single : A 74 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 294 N ARG A 22 -3.180 11.314 -0.213 1.00 0.00 N ATOM 295 CA ARG A 22 -1.799 10.969 0.101 1.00 0.00 C ATOM 296 C ARG A 22 -1.702 10.307 1.473 1.00 0.00 C ATOM 297 O ARG A 22 -1.558 10.984 2.491 1.00 0.00 O ATOM 298 CB ARG A 22 -0.917 12.218 0.063 1.00 0.00 C ATOM 299 CG ARG A 22 -1.067 13.030 -1.214 1.00 0.00 C ATOM 300 CD ARG A 22 -0.083 14.189 -1.255 1.00 0.00 C ATOM 301 NE ARG A 22 1.287 13.736 -1.476 1.00 0.00 N ATOM 302 CZ ARG A 22 2.262 14.528 -1.908 1.00 0.00 C ATOM 303 NH1 ARG A 22 2.019 15.806 -2.163 1.00 0.00 N ATOM 304 NH2 ARG A 22 3.484 14.042 -2.085 1.00 0.00 N ATOM 0 HA ARG A 22 -1.448 10.262 -0.651 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.160 12.851 0.917 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.126 11.920 0.174 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.907 12.385 -2.078 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.085 13.413 -1.286 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.369 14.879 -2.049 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.135 14.742 -0.317 1.00 0.00 H new ATOM 0 HE ARG A 22 1.508 12.758 -1.288 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.081 16.184 -2.028 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.770 16.412 -2.495 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.675 13.059 -1.889 1.00 0.00 H new ATOM 0 HH22 ARG A 22 4.232 14.651 -2.417 1.00 0.00 H new ATOM 318 N HIS A 23 -1.783 8.980 1.491 1.00 0.00 N ATOM 319 CA HIS A 23 -1.705 8.227 2.738 1.00 0.00 C ATOM 320 C HIS A 23 -1.163 6.822 2.490 1.00 0.00 C ATOM 321 O HIS A 23 -1.815 5.997 1.850 1.00 0.00 O ATOM 322 CB HIS A 23 -3.083 8.145 3.396 1.00 0.00 C ATOM 323 CG HIS A 23 -3.027 7.901 4.873 1.00 0.00 C ATOM 324 ND1 HIS A 23 -2.988 8.918 5.803 1.00 0.00 N ATOM 325 CD2 HIS A 23 -3.006 6.746 5.579 1.00 0.00 C ATOM 326 CE1 HIS A 23 -2.944 8.399 7.017 1.00 0.00 C ATOM 327 NE2 HIS A 23 -2.954 7.083 6.909 1.00 0.00 N ATOM 0 H HIS A 23 -1.902 8.405 0.657 1.00 0.00 H new ATOM 0 HA HIS A 23 -1.021 8.749 3.407 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -3.622 9.074 3.210 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -3.655 7.345 2.925 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -3.026 5.746 5.172 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -2.906 8.957 7.941 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -2.927 6.424 7.687 1.00 0.00 H new ATOM 336 N CYS A 24 0.035 6.557 3.002 1.00 0.00 N ATOM 337 CA CYS A 24 0.667 5.254 2.836 1.00 0.00 C ATOM 338 C CYS A 24 -0.260 4.137 3.308 1.00 0.00 C ATOM 339 O CYS A 24 -0.635 4.081 4.480 1.00 0.00 O ATOM 340 CB CYS A 24 1.985 5.201 3.611 1.00 0.00 C ATOM 341 SG CYS A 24 2.713 3.535 3.726 1.00 0.00 S ATOM 0 H CYS A 24 0.587 7.228 3.536 1.00 0.00 H new ATOM 0 HA CYS A 24 0.872 5.109 1.775 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.703 5.867 3.132 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.818 5.583 4.618 1.00 0.00 H new ATOM 0 HG CYS A 24 3.674 3.420 2.858 1.00 0.00 H new ATOM 346 N ASP A 25 -0.623 3.249 2.389 1.00 0.00 N ATOM 347 CA ASP A 25 -1.503 2.132 2.711 1.00 0.00 C ATOM 348 C ASP A 25 -0.871 0.806 2.302 1.00 0.00 C ATOM 349 O ASP A 25 -1.570 -0.144 1.949 1.00 0.00 O ATOM 350 CB ASP A 25 -2.855 2.304 2.015 1.00 0.00 C ATOM 351 CG ASP A 25 -3.586 3.551 2.470 1.00 0.00 C ATOM 352 OD1 ASP A 25 -3.760 3.724 3.694 1.00 0.00 O ATOM 353 OD2 ASP A 25 -3.986 4.355 1.601 1.00 0.00 O ATOM 0 H ASP A 25 -0.321 3.281 1.415 1.00 0.00 H new ATOM 0 HA ASP A 25 -1.657 2.122 3.790 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.702 2.349 0.937 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.476 1.430 2.213 1.00 0.00 H new ATOM 358 N ALA A 26 0.456 0.749 2.349 1.00 0.00 N ATOM 359 CA ALA A 26 1.183 -0.460 1.984 1.00 0.00 C ATOM 360 C ALA A 26 1.313 -1.403 3.176 1.00 0.00 C ATOM 361 O ALA A 26 1.029 -1.042 4.318 1.00 0.00 O ATOM 362 CB ALA A 26 2.557 -0.105 1.437 1.00 0.00 C ATOM 0 H ALA A 26 1.050 1.527 2.637 1.00 0.00 H new ATOM 0 HA ALA A 26 0.617 -0.974 1.207 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.089 -1.018 1.169 1.00 0.00 H new ATOM 0 HB2 ALA A 26 2.446 0.523 0.553 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.123 0.434 2.197 1.00 0.00 H new ATOM 368 N PRO A 27 1.751 -2.642 2.906 1.00 0.00 N ATOM 369 CA PRO A 27 1.928 -3.662 3.943 1.00 0.00 C ATOM 370 C PRO A 27 3.094 -3.347 4.874 1.00 0.00 C ATOM 371 O PRO A 27 2.956 -3.397 6.096 1.00 0.00 O ATOM 372 CB PRO A 27 2.212 -4.936 3.143 1.00 0.00 C ATOM 373 CG PRO A 27 2.783 -4.454 1.854 1.00 0.00 C ATOM 374 CD PRO A 27 2.108 -3.141 1.567 1.00 0.00 C ATOM 0 HA PRO A 27 1.057 -3.736 4.594 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.912 -5.585 3.668 1.00 0.00 H new ATOM 0 HB3 PRO A 27 1.302 -5.513 2.982 1.00 0.00 H new ATOM 0 HG2 PRO A 27 3.863 -4.329 1.928 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.599 -5.171 1.054 1.00 0.00 H new ATOM 0 HD2 PRO A 27 2.773 -2.453 1.046 1.00 0.00 H new ATOM 0 HD3 PRO A 27 1.227 -3.271 0.938 1.00 0.00 H new ATOM 382 N ILE A 28 4.241 -3.021 4.288 1.00 0.00 N ATOM 383 CA ILE A 28 5.430 -2.695 5.066 1.00 0.00 C ATOM 384 C ILE A 28 6.088 -1.418 4.556 1.00 0.00 C ATOM 385 O ILE A 28 6.189 -1.197 3.349 1.00 0.00 O ATOM 386 CB ILE A 28 6.459 -3.840 5.026 1.00 0.00 C ATOM 387 CG1 ILE A 28 5.831 -5.138 5.540 1.00 0.00 C ATOM 388 CG2 ILE A 28 7.687 -3.478 5.849 1.00 0.00 C ATOM 389 CD1 ILE A 28 5.549 -5.125 7.026 1.00 0.00 C ATOM 0 H ILE A 28 4.372 -2.976 3.278 1.00 0.00 H new ATOM 0 HA ILE A 28 5.103 -2.546 6.095 1.00 0.00 H new ATOM 0 HB ILE A 28 6.770 -3.993 3.993 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.900 -5.319 5.003 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.497 -5.970 5.312 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.405 -4.297 5.811 1.00 0.00 H new ATOM 0 HG22 ILE A 28 8.144 -2.576 5.443 1.00 0.00 H new ATOM 0 HG23 ILE A 28 7.393 -3.301 6.884 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.105 -6.076 7.320 1.00 0.00 H new ATOM 0 HD12 ILE A 28 6.481 -4.975 7.572 1.00 0.00 H new ATOM 0 HD13 ILE A 28 4.858 -4.315 7.258 1.00 0.00 H new ATOM 401 N CYS A 29 6.536 -0.578 5.484 1.00 0.00 N ATOM 402 CA CYS A 29 7.187 0.677 5.129 1.00 0.00 C ATOM 403 C CYS A 29 8.651 0.671 5.558 1.00 0.00 C ATOM 404 O CYS A 29 8.994 0.168 6.629 1.00 0.00 O ATOM 405 CB CYS A 29 6.458 1.854 5.781 1.00 0.00 C ATOM 406 SG CYS A 29 6.556 3.407 4.833 1.00 0.00 S ATOM 0 H CYS A 29 6.460 -0.744 6.487 1.00 0.00 H new ATOM 0 HA CYS A 29 7.145 0.786 4.045 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.409 1.589 5.916 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.875 2.020 6.774 1.00 0.00 H new ATOM 0 HG CYS A 29 6.095 3.213 3.633 1.00 0.00 H new ATOM 411 N LEU A 30 9.510 1.234 4.715 1.00 0.00 N ATOM 412 CA LEU A 30 10.939 1.294 5.006 1.00 0.00 C ATOM 413 C LEU A 30 11.377 2.728 5.289 1.00 0.00 C ATOM 414 O LEU A 30 12.259 2.967 6.114 1.00 0.00 O ATOM 415 CB LEU A 30 11.742 0.725 3.835 1.00 0.00 C ATOM 416 CG LEU A 30 11.298 -0.644 3.319 1.00 0.00 C ATOM 417 CD1 LEU A 30 11.594 -0.776 1.833 1.00 0.00 C ATOM 418 CD2 LEU A 30 11.980 -1.756 4.102 1.00 0.00 C ATOM 0 H LEU A 30 9.243 1.655 3.825 1.00 0.00 H new ATOM 0 HA LEU A 30 11.130 0.693 5.895 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.695 1.435 3.009 1.00 0.00 H new ATOM 0 HB3 LEU A 30 12.787 0.656 4.137 1.00 0.00 H new ATOM 0 HG LEU A 30 10.221 -0.734 3.463 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.271 -1.757 1.483 1.00 0.00 H new ATOM 0 HD12 LEU A 30 11.058 -0.001 1.285 1.00 0.00 H new ATOM 0 HD13 LEU A 30 12.665 -0.665 1.664 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.652 -2.723 3.721 1.00 0.00 H new ATOM 0 HD22 LEU A 30 13.061 -1.670 3.990 1.00 0.00 H new ATOM 0 HD23 LEU A 30 11.716 -1.673 5.156 1.00 0.00 H new ATOM 430 N TYR A 31 10.753 3.678 4.601 1.00 0.00 N ATOM 431 CA TYR A 31 11.078 5.088 4.778 1.00 0.00 C ATOM 432 C TYR A 31 10.931 5.502 6.239 1.00 0.00 C ATOM 433 O TYR A 31 9.831 5.490 6.790 1.00 0.00 O ATOM 434 CB TYR A 31 10.177 5.955 3.898 1.00 0.00 C ATOM 435 CG TYR A 31 10.771 7.307 3.570 1.00 0.00 C ATOM 436 CD1 TYR A 31 11.978 7.411 2.890 1.00 0.00 C ATOM 437 CD2 TYR A 31 10.124 8.479 3.939 1.00 0.00 C ATOM 438 CE1 TYR A 31 12.524 8.644 2.589 1.00 0.00 C ATOM 439 CE2 TYR A 31 10.661 9.717 3.641 1.00 0.00 C ATOM 440 CZ TYR A 31 11.862 9.793 2.966 1.00 0.00 C ATOM 441 OH TYR A 31 12.402 11.023 2.667 1.00 0.00 O ATOM 0 H TYR A 31 10.019 3.497 3.916 1.00 0.00 H new ATOM 0 HA TYR A 31 12.116 5.235 4.480 1.00 0.00 H new ATOM 0 HB2 TYR A 31 9.970 5.423 2.969 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.221 6.100 4.402 1.00 0.00 H new ATOM 0 HD1 TYR A 31 12.498 6.513 2.592 1.00 0.00 H new ATOM 0 HD2 TYR A 31 9.184 8.422 4.468 1.00 0.00 H new ATOM 0 HE1 TYR A 31 13.464 8.707 2.061 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.144 10.619 3.934 1.00 0.00 H new ATOM 0 HH TYR A 31 11.811 11.730 3.001 1.00 0.00 H new ATOM 451 N GLU A 32 12.049 5.868 6.859 1.00 0.00 N ATOM 452 CA GLU A 32 12.044 6.285 8.257 1.00 0.00 C ATOM 453 C GLU A 32 10.771 7.057 8.590 1.00 0.00 C ATOM 454 O GLU A 32 10.089 6.756 9.569 1.00 0.00 O ATOM 455 CB GLU A 32 13.271 7.149 8.557 1.00 0.00 C ATOM 456 CG GLU A 32 13.519 7.359 10.042 1.00 0.00 C ATOM 457 CD GLU A 32 14.051 6.114 10.726 1.00 0.00 C ATOM 458 OE1 GLU A 32 14.869 5.401 10.109 1.00 0.00 O ATOM 459 OE2 GLU A 32 13.648 5.854 11.879 1.00 0.00 O ATOM 0 H GLU A 32 12.968 5.884 6.416 1.00 0.00 H new ATOM 0 HA GLU A 32 12.077 5.390 8.878 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.151 6.683 8.113 1.00 0.00 H new ATOM 0 HB3 GLU A 32 13.148 8.120 8.077 1.00 0.00 H new ATOM 0 HG2 GLU A 32 14.230 8.175 10.176 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.589 7.664 10.522 1.00 0.00 H new ATOM 466 N GLN A 33 10.458 8.055 7.768 1.00 0.00 N ATOM 467 CA GLN A 33 9.268 8.871 7.977 1.00 0.00 C ATOM 468 C GLN A 33 8.037 7.995 8.181 1.00 0.00 C ATOM 469 O GLN A 33 7.382 8.059 9.220 1.00 0.00 O ATOM 470 CB GLN A 33 9.051 9.807 6.787 1.00 0.00 C ATOM 471 CG GLN A 33 8.415 11.134 7.165 1.00 0.00 C ATOM 472 CD GLN A 33 9.301 11.972 8.065 1.00 0.00 C ATOM 473 OE1 GLN A 33 10.525 11.838 8.049 1.00 0.00 O ATOM 474 NE2 GLN A 33 8.687 12.842 8.858 1.00 0.00 N ATOM 0 H GLN A 33 11.012 8.317 6.952 1.00 0.00 H new ATOM 0 HA GLN A 33 9.420 9.468 8.877 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.010 9.997 6.306 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.419 9.307 6.053 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.190 11.696 6.258 1.00 0.00 H new ATOM 0 HG3 GLN A 33 7.466 10.947 7.668 1.00 0.00 H new ATOM 0 HE21 GLN A 33 7.670 12.920 8.839 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.232 13.432 9.486 1.00 0.00 H new ATOM 483 N GLY A 34 7.726 7.176 7.180 1.00 0.00 N ATOM 484 CA GLY A 34 6.573 6.299 7.269 1.00 0.00 C ATOM 485 C GLY A 34 5.289 6.984 6.844 1.00 0.00 C ATOM 486 O GLY A 34 4.390 6.346 6.296 1.00 0.00 O ATOM 0 H GLY A 34 8.252 7.105 6.309 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.738 5.422 6.643 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.469 5.943 8.294 1.00 0.00 H new ATOM 490 N ARG A 35 5.203 8.286 7.097 1.00 0.00 N ATOM 491 CA ARG A 35 4.019 9.057 6.739 1.00 0.00 C ATOM 492 C ARG A 35 3.876 9.161 5.223 1.00 0.00 C ATOM 493 O ARG A 35 4.634 8.545 4.474 1.00 0.00 O ATOM 494 CB ARG A 35 4.090 10.456 7.353 1.00 0.00 C ATOM 495 CG ARG A 35 4.972 11.419 6.574 1.00 0.00 C ATOM 496 CD ARG A 35 5.409 12.594 7.434 1.00 0.00 C ATOM 497 NE ARG A 35 6.158 13.585 6.666 1.00 0.00 N ATOM 498 CZ ARG A 35 5.591 14.455 5.837 1.00 0.00 C ATOM 499 NH1 ARG A 35 4.276 14.455 5.670 1.00 0.00 N ATOM 500 NH2 ARG A 35 6.340 15.326 5.173 1.00 0.00 N ATOM 0 H ARG A 35 5.939 8.829 7.548 1.00 0.00 H new ATOM 0 HA ARG A 35 3.145 8.539 7.134 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.083 10.868 7.415 1.00 0.00 H new ATOM 0 HB3 ARG A 35 4.465 10.377 8.373 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.851 10.891 6.204 1.00 0.00 H new ATOM 0 HG3 ARG A 35 4.430 11.786 5.702 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.532 13.066 7.876 1.00 0.00 H new ATOM 0 HD3 ARG A 35 6.025 12.232 8.257 1.00 0.00 H new ATOM 0 HE ARG A 35 7.172 13.611 6.772 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.697 13.786 6.178 1.00 0.00 H new ATOM 0 HH12 ARG A 35 3.843 15.124 5.033 1.00 0.00 H new ATOM 0 HH21 ARG A 35 7.352 15.328 5.299 1.00 0.00 H new ATOM 0 HH22 ARG A 35 5.904 15.993 4.537 1.00 0.00 H new ATOM 514 N ASP A 36 2.899 9.945 4.779 1.00 0.00 N ATOM 515 CA ASP A 36 2.657 10.130 3.353 1.00 0.00 C ATOM 516 C ASP A 36 3.686 11.079 2.746 1.00 0.00 C ATOM 517 O ASP A 36 3.337 11.993 1.999 1.00 0.00 O ATOM 518 CB ASP A 36 1.246 10.672 3.120 1.00 0.00 C ATOM 519 CG ASP A 36 1.039 12.038 3.746 1.00 0.00 C ATOM 520 OD1 ASP A 36 1.375 12.201 4.937 1.00 0.00 O ATOM 521 OD2 ASP A 36 0.540 12.943 3.045 1.00 0.00 O ATOM 0 H ASP A 36 2.263 10.462 5.386 1.00 0.00 H new ATOM 0 HA ASP A 36 2.751 9.160 2.865 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.056 10.734 2.048 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.519 9.973 3.532 1.00 0.00 H new ATOM 526 N SER A 37 4.955 10.855 3.073 1.00 0.00 N ATOM 527 CA SER A 37 6.034 11.693 2.564 1.00 0.00 C ATOM 528 C SER A 37 6.754 11.008 1.406 1.00 0.00 C ATOM 529 O SER A 37 7.361 9.951 1.576 1.00 0.00 O ATOM 530 CB SER A 37 7.030 12.013 3.680 1.00 0.00 C ATOM 531 OG SER A 37 7.770 10.862 4.048 1.00 0.00 O ATOM 0 H SER A 37 5.261 10.101 3.688 1.00 0.00 H new ATOM 0 HA SER A 37 5.597 12.622 2.199 1.00 0.00 H new ATOM 0 HB2 SER A 37 7.711 12.797 3.350 1.00 0.00 H new ATOM 0 HB3 SER A 37 6.496 12.399 4.548 1.00 0.00 H new ATOM 0 HG SER A 37 7.778 10.226 3.302 1.00 0.00 H new ATOM 537 N PHE A 38 6.680 11.619 0.228 1.00 0.00 N ATOM 538 CA PHE A 38 7.323 11.068 -0.960 1.00 0.00 C ATOM 539 C PHE A 38 8.072 12.155 -1.726 1.00 0.00 C ATOM 540 O PHE A 38 7.926 13.343 -1.440 1.00 0.00 O ATOM 541 CB PHE A 38 6.284 10.411 -1.870 1.00 0.00 C ATOM 542 CG PHE A 38 5.216 9.667 -1.120 1.00 0.00 C ATOM 543 CD1 PHE A 38 4.121 10.338 -0.600 1.00 0.00 C ATOM 544 CD2 PHE A 38 5.307 8.297 -0.935 1.00 0.00 C ATOM 545 CE1 PHE A 38 3.136 9.656 0.090 1.00 0.00 C ATOM 546 CE2 PHE A 38 4.325 7.610 -0.246 1.00 0.00 C ATOM 547 CZ PHE A 38 3.239 8.290 0.268 1.00 0.00 C ATOM 0 H PHE A 38 6.182 12.495 0.070 1.00 0.00 H new ATOM 0 HA PHE A 38 8.041 10.314 -0.637 1.00 0.00 H new ATOM 0 HB2 PHE A 38 5.816 11.178 -2.487 1.00 0.00 H new ATOM 0 HB3 PHE A 38 6.789 9.722 -2.547 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.036 11.406 -0.735 1.00 0.00 H new ATOM 0 HD2 PHE A 38 6.155 7.760 -1.334 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.287 10.191 0.489 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.407 6.542 -0.110 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.472 7.755 0.808 1.00 0.00 H new ATOM 557 N GLU A 39 8.873 11.738 -2.701 1.00 0.00 N ATOM 558 CA GLU A 39 9.646 12.676 -3.508 1.00 0.00 C ATOM 559 C GLU A 39 9.180 12.655 -4.961 1.00 0.00 C ATOM 560 O GLU A 39 8.555 11.694 -5.410 1.00 0.00 O ATOM 561 CB GLU A 39 11.136 12.339 -3.433 1.00 0.00 C ATOM 562 CG GLU A 39 12.042 13.551 -3.577 1.00 0.00 C ATOM 563 CD GLU A 39 13.405 13.198 -4.140 1.00 0.00 C ATOM 564 OE1 GLU A 39 14.205 12.576 -3.411 1.00 0.00 O ATOM 565 OE2 GLU A 39 13.670 13.543 -5.310 1.00 0.00 O ATOM 0 H GLU A 39 9.004 10.758 -2.951 1.00 0.00 H new ATOM 0 HA GLU A 39 9.487 13.678 -3.108 1.00 0.00 H new ATOM 0 HB2 GLU A 39 11.342 11.853 -2.480 1.00 0.00 H new ATOM 0 HB3 GLU A 39 11.377 11.620 -4.216 1.00 0.00 H new ATOM 0 HG2 GLU A 39 11.563 14.283 -4.228 1.00 0.00 H new ATOM 0 HG3 GLU A 39 12.167 14.024 -2.603 1.00 0.00 H new ATOM 572 N ASP A 40 9.490 13.721 -5.690 1.00 0.00 N ATOM 573 CA ASP A 40 9.105 13.827 -7.093 1.00 0.00 C ATOM 574 C ASP A 40 9.176 12.466 -7.779 1.00 0.00 C ATOM 575 O ASP A 40 8.283 12.098 -8.541 1.00 0.00 O ATOM 576 CB ASP A 40 10.007 14.826 -7.818 1.00 0.00 C ATOM 577 CG ASP A 40 9.340 15.429 -9.038 1.00 0.00 C ATOM 578 OD1 ASP A 40 8.440 16.278 -8.863 1.00 0.00 O ATOM 579 OD2 ASP A 40 9.718 15.054 -10.167 1.00 0.00 O ATOM 0 H ASP A 40 10.007 14.524 -5.333 1.00 0.00 H new ATOM 0 HA ASP A 40 8.076 14.183 -7.136 1.00 0.00 H new ATOM 0 HB2 ASP A 40 10.288 15.623 -7.130 1.00 0.00 H new ATOM 0 HB3 ASP A 40 10.928 14.327 -8.120 1.00 0.00 H new ATOM 584 N GLU A 41 10.246 11.726 -7.505 1.00 0.00 N ATOM 585 CA GLU A 41 10.434 10.407 -8.098 1.00 0.00 C ATOM 586 C GLU A 41 11.475 9.605 -7.323 1.00 0.00 C ATOM 587 O GLU A 41 12.212 10.152 -6.504 1.00 0.00 O ATOM 588 CB GLU A 41 10.860 10.538 -9.562 1.00 0.00 C ATOM 589 CG GLU A 41 12.245 11.139 -9.741 1.00 0.00 C ATOM 590 CD GLU A 41 12.879 10.759 -11.065 1.00 0.00 C ATOM 591 OE1 GLU A 41 12.819 9.567 -11.432 1.00 0.00 O ATOM 592 OE2 GLU A 41 13.436 11.655 -11.734 1.00 0.00 O ATOM 0 H GLU A 41 10.995 12.017 -6.877 1.00 0.00 H new ATOM 0 HA GLU A 41 9.483 9.876 -8.050 1.00 0.00 H new ATOM 0 HB2 GLU A 41 10.838 9.553 -10.028 1.00 0.00 H new ATOM 0 HB3 GLU A 41 10.134 11.157 -10.089 1.00 0.00 H new ATOM 0 HG2 GLU A 41 12.177 12.225 -9.673 1.00 0.00 H new ATOM 0 HG3 GLU A 41 12.889 10.808 -8.926 1.00 0.00 H new ATOM 599 N GLY A 42 11.529 8.303 -7.589 1.00 0.00 N ATOM 600 CA GLY A 42 12.482 7.446 -6.908 1.00 0.00 C ATOM 601 C GLY A 42 11.807 6.362 -6.092 1.00 0.00 C ATOM 602 O GLY A 42 10.586 6.210 -6.138 1.00 0.00 O ATOM 0 H GLY A 42 10.930 7.827 -8.264 1.00 0.00 H new ATOM 0 HA2 GLY A 42 13.142 6.985 -7.643 1.00 0.00 H new ATOM 0 HA3 GLY A 42 13.108 8.052 -6.254 1.00 0.00 H new ATOM 606 N ARG A 43 12.603 5.604 -5.344 1.00 0.00 N ATOM 607 CA ARG A 43 12.075 4.526 -4.517 1.00 0.00 C ATOM 608 C ARG A 43 10.982 5.042 -3.586 1.00 0.00 C ATOM 609 O ARG A 43 10.055 4.310 -3.236 1.00 0.00 O ATOM 610 CB ARG A 43 13.198 3.887 -3.698 1.00 0.00 C ATOM 611 CG ARG A 43 13.909 4.861 -2.774 1.00 0.00 C ATOM 612 CD ARG A 43 15.160 4.244 -2.169 1.00 0.00 C ATOM 613 NE ARG A 43 14.864 3.016 -1.435 1.00 0.00 N ATOM 614 CZ ARG A 43 15.789 2.132 -1.078 1.00 0.00 C ATOM 615 NH1 ARG A 43 17.063 2.340 -1.384 1.00 0.00 N ATOM 616 NH2 ARG A 43 15.442 1.039 -0.412 1.00 0.00 N ATOM 0 H ARG A 43 13.616 5.717 -5.294 1.00 0.00 H new ATOM 0 HA ARG A 43 11.642 3.774 -5.176 1.00 0.00 H new ATOM 0 HB2 ARG A 43 12.784 3.072 -3.104 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.927 3.447 -4.378 1.00 0.00 H new ATOM 0 HG2 ARG A 43 14.177 5.760 -3.329 1.00 0.00 H new ATOM 0 HG3 ARG A 43 13.232 5.168 -1.977 1.00 0.00 H new ATOM 0 HD2 ARG A 43 15.878 4.029 -2.961 1.00 0.00 H new ATOM 0 HD3 ARG A 43 15.631 4.963 -1.498 1.00 0.00 H new ATOM 0 HE ARG A 43 13.894 2.827 -1.183 1.00 0.00 H new ATOM 0 HH11 ARG A 43 17.334 3.180 -1.895 1.00 0.00 H new ATOM 0 HH12 ARG A 43 17.771 1.660 -1.109 1.00 0.00 H new ATOM 0 HH21 ARG A 43 14.464 0.876 -0.173 1.00 0.00 H new ATOM 0 HH22 ARG A 43 16.153 0.361 -0.139 1.00 0.00 H new ATOM 630 N TRP A 44 11.097 6.303 -3.187 1.00 0.00 N ATOM 631 CA TRP A 44 10.119 6.916 -2.296 1.00 0.00 C ATOM 632 C TRP A 44 9.134 7.778 -3.078 1.00 0.00 C ATOM 633 O TRP A 44 8.825 8.900 -2.678 1.00 0.00 O ATOM 634 CB TRP A 44 10.824 7.761 -1.234 1.00 0.00 C ATOM 635 CG TRP A 44 12.015 7.081 -0.628 1.00 0.00 C ATOM 636 CD1 TRP A 44 13.295 7.554 -0.585 1.00 0.00 C ATOM 637 CD2 TRP A 44 12.035 5.803 0.018 1.00 0.00 C ATOM 638 NE1 TRP A 44 14.110 6.648 0.050 1.00 0.00 N ATOM 639 CE2 TRP A 44 13.362 5.566 0.430 1.00 0.00 C ATOM 640 CE3 TRP A 44 11.063 4.838 0.291 1.00 0.00 C ATOM 641 CZ2 TRP A 44 13.737 4.404 1.098 1.00 0.00 C ATOM 642 CZ3 TRP A 44 11.437 3.685 0.954 1.00 0.00 C ATOM 643 CH2 TRP A 44 12.764 3.475 1.352 1.00 0.00 C ATOM 0 H TRP A 44 11.858 6.922 -3.467 1.00 0.00 H new ATOM 0 HA TRP A 44 9.563 6.118 -1.804 1.00 0.00 H new ATOM 0 HB2 TRP A 44 11.141 8.703 -1.681 1.00 0.00 H new ATOM 0 HB3 TRP A 44 10.114 8.006 -0.444 1.00 0.00 H new ATOM 0 HD1 TRP A 44 13.619 8.501 -0.990 1.00 0.00 H new ATOM 0 HE1 TRP A 44 15.110 6.763 0.212 1.00 0.00 H new ATOM 0 HE3 TRP A 44 10.037 4.990 -0.011 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 14.759 4.241 1.405 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 10.693 2.932 1.169 1.00 0.00 H new ATOM 0 HH2 TRP A 44 13.024 2.563 1.869 1.00 0.00 H new ATOM 654 N ARG A 45 8.646 7.247 -4.194 1.00 0.00 N ATOM 655 CA ARG A 45 7.697 7.970 -5.032 1.00 0.00 C ATOM 656 C ARG A 45 6.268 7.514 -4.754 1.00 0.00 C ATOM 657 O ARG A 45 6.001 6.319 -4.620 1.00 0.00 O ATOM 658 CB ARG A 45 8.030 7.763 -6.511 1.00 0.00 C ATOM 659 CG ARG A 45 7.802 6.340 -6.994 1.00 0.00 C ATOM 660 CD ARG A 45 8.311 6.145 -8.413 1.00 0.00 C ATOM 661 NE ARG A 45 7.707 7.091 -9.347 1.00 0.00 N ATOM 662 CZ ARG A 45 7.996 7.132 -10.643 1.00 0.00 C ATOM 663 NH1 ARG A 45 8.877 6.284 -11.156 1.00 0.00 N ATOM 664 NH2 ARG A 45 7.404 8.023 -11.428 1.00 0.00 N ATOM 0 H ARG A 45 8.892 6.319 -4.539 1.00 0.00 H new ATOM 0 HA ARG A 45 7.775 9.031 -4.793 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.423 8.442 -7.110 1.00 0.00 H new ATOM 0 HB3 ARG A 45 9.072 8.033 -6.681 1.00 0.00 H new ATOM 0 HG2 ARG A 45 8.307 5.643 -6.326 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.738 6.107 -6.953 1.00 0.00 H new ATOM 0 HD2 ARG A 45 9.395 6.262 -8.429 1.00 0.00 H new ATOM 0 HD3 ARG A 45 8.096 5.127 -8.738 1.00 0.00 H new ATOM 0 HE ARG A 45 7.025 7.757 -8.984 1.00 0.00 H new ATOM 0 HH11 ARG A 45 9.334 5.598 -10.555 1.00 0.00 H new ATOM 0 HH12 ARG A 45 9.097 6.317 -12.151 1.00 0.00 H new ATOM 0 HH21 ARG A 45 6.726 8.677 -11.036 1.00 0.00 H new ATOM 0 HH22 ARG A 45 7.627 8.054 -12.423 1.00 0.00 H new ATOM 678 N LEU A 46 5.353 8.473 -4.667 1.00 0.00 N ATOM 679 CA LEU A 46 3.950 8.170 -4.403 1.00 0.00 C ATOM 680 C LEU A 46 3.300 7.505 -5.612 1.00 0.00 C ATOM 681 O LEU A 46 3.260 8.078 -6.701 1.00 0.00 O ATOM 682 CB LEU A 46 3.192 9.449 -4.041 1.00 0.00 C ATOM 683 CG LEU A 46 1.667 9.364 -4.103 1.00 0.00 C ATOM 684 CD1 LEU A 46 1.119 8.680 -2.860 1.00 0.00 C ATOM 685 CD2 LEU A 46 1.062 10.752 -4.260 1.00 0.00 C ATOM 0 H LEU A 46 5.557 9.467 -4.775 1.00 0.00 H new ATOM 0 HA LEU A 46 3.905 7.477 -3.563 1.00 0.00 H new ATOM 0 HB2 LEU A 46 3.479 9.745 -3.032 1.00 0.00 H new ATOM 0 HB3 LEU A 46 3.519 10.244 -4.711 1.00 0.00 H new ATOM 0 HG LEU A 46 1.391 8.768 -4.972 1.00 0.00 H new ATOM 0 HD11 LEU A 46 0.032 8.629 -2.922 1.00 0.00 H new ATOM 0 HD12 LEU A 46 1.526 7.671 -2.790 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.405 9.249 -1.975 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -0.024 10.673 -4.302 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.348 11.372 -3.410 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.429 11.207 -5.180 1.00 0.00 H new ATOM 697 N ILE A 47 2.791 6.294 -5.411 1.00 0.00 N ATOM 698 CA ILE A 47 2.140 5.552 -6.484 1.00 0.00 C ATOM 699 C ILE A 47 0.655 5.359 -6.195 1.00 0.00 C ATOM 700 O ILE A 47 0.280 4.747 -5.195 1.00 0.00 O ATOM 701 CB ILE A 47 2.794 4.174 -6.693 1.00 0.00 C ATOM 702 CG1 ILE A 47 4.253 4.338 -7.125 1.00 0.00 C ATOM 703 CG2 ILE A 47 2.017 3.370 -7.725 1.00 0.00 C ATOM 704 CD1 ILE A 47 4.926 3.033 -7.487 1.00 0.00 C ATOM 0 H ILE A 47 2.817 5.806 -4.516 1.00 0.00 H new ATOM 0 HA ILE A 47 2.258 6.142 -7.393 1.00 0.00 H new ATOM 0 HB ILE A 47 2.774 3.631 -5.748 1.00 0.00 H new ATOM 0 HG12 ILE A 47 4.296 5.010 -7.982 1.00 0.00 H new ATOM 0 HG13 ILE A 47 4.811 4.814 -6.319 1.00 0.00 H new ATOM 0 HG21 ILE A 47 2.492 2.398 -7.862 1.00 0.00 H new ATOM 0 HG22 ILE A 47 0.993 3.228 -7.380 1.00 0.00 H new ATOM 0 HG23 ILE A 47 2.009 3.907 -8.674 1.00 0.00 H new ATOM 0 HD11 ILE A 47 5.957 3.225 -7.783 1.00 0.00 H new ATOM 0 HD12 ILE A 47 4.915 2.366 -6.625 1.00 0.00 H new ATOM 0 HD13 ILE A 47 4.392 2.565 -8.314 1.00 0.00 H new ATOM 716 N LEU A 48 -0.187 5.884 -7.079 1.00 0.00 N ATOM 717 CA LEU A 48 -1.632 5.768 -6.922 1.00 0.00 C ATOM 718 C LEU A 48 -2.156 4.513 -7.613 1.00 0.00 C ATOM 719 O LEU A 48 -1.759 4.197 -8.735 1.00 0.00 O ATOM 720 CB LEU A 48 -2.328 7.005 -7.491 1.00 0.00 C ATOM 721 CG LEU A 48 -2.245 8.273 -6.639 1.00 0.00 C ATOM 722 CD1 LEU A 48 -2.868 9.451 -7.373 1.00 0.00 C ATOM 723 CD2 LEU A 48 -2.926 8.058 -5.296 1.00 0.00 C ATOM 0 H LEU A 48 0.107 6.394 -7.912 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.852 5.693 -5.857 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.900 7.220 -8.470 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -3.380 6.765 -7.649 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.194 8.499 -6.459 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.800 10.344 -6.752 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.336 9.619 -8.309 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.915 9.235 -7.584 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.857 8.970 -4.703 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -3.975 7.807 -5.456 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -2.435 7.242 -4.765 1.00 0.00 H new ATOM 735 N CYS A 49 -3.053 3.802 -6.937 1.00 0.00 N ATOM 736 CA CYS A 49 -3.634 2.583 -7.486 1.00 0.00 C ATOM 737 C CYS A 49 -4.105 2.803 -8.920 1.00 0.00 C ATOM 738 O CYS A 49 -4.326 3.936 -9.345 1.00 0.00 O ATOM 739 CB CYS A 49 -4.804 2.116 -6.619 1.00 0.00 C ATOM 740 SG CYS A 49 -5.607 0.592 -7.212 1.00 0.00 S ATOM 0 H CYS A 49 -3.393 4.050 -6.008 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.863 1.812 -7.490 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.447 1.954 -5.602 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -5.548 2.911 -6.572 1.00 0.00 H new ATOM 0 HG CYS A 49 -6.287 0.055 -6.243 1.00 0.00 H new ATOM 745 N ALA A 50 -4.258 1.710 -9.661 1.00 0.00 N ATOM 746 CA ALA A 50 -4.705 1.782 -11.046 1.00 0.00 C ATOM 747 C ALA A 50 -6.117 1.226 -11.197 1.00 0.00 C ATOM 748 O ALA A 50 -6.964 1.824 -11.864 1.00 0.00 O ATOM 749 CB ALA A 50 -3.741 1.031 -11.953 1.00 0.00 C ATOM 0 H ALA A 50 -4.079 0.764 -9.325 1.00 0.00 H new ATOM 0 HA ALA A 50 -4.722 2.831 -11.341 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -4.088 1.094 -12.984 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.749 1.475 -11.877 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.695 -0.015 -11.649 1.00 0.00 H new ATOM 755 N THR A 51 -6.366 0.079 -10.575 1.00 0.00 N ATOM 756 CA THR A 51 -7.675 -0.559 -10.641 1.00 0.00 C ATOM 757 C THR A 51 -8.780 0.412 -10.240 1.00 0.00 C ATOM 758 O THR A 51 -9.684 0.699 -11.026 1.00 0.00 O ATOM 759 CB THR A 51 -7.743 -1.800 -9.731 1.00 0.00 C ATOM 760 OG1 THR A 51 -6.853 -2.812 -10.216 1.00 0.00 O ATOM 761 CG2 THR A 51 -9.159 -2.350 -9.670 1.00 0.00 C ATOM 0 H THR A 51 -5.678 -0.428 -10.019 1.00 0.00 H new ATOM 0 HA THR A 51 -7.824 -0.868 -11.676 1.00 0.00 H new ATOM 0 HB THR A 51 -7.443 -1.503 -8.726 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.901 -3.597 -9.631 1.00 0.00 H new ATOM 0 HG21 THR A 51 -9.182 -3.226 -9.022 1.00 0.00 H new ATOM 0 HG22 THR A 51 -9.829 -1.587 -9.273 1.00 0.00 H new ATOM 0 HG23 THR A 51 -9.483 -2.632 -10.672 1.00 0.00 H new ATOM 769 N CYS A 52 -8.703 0.915 -9.013 1.00 0.00 N ATOM 770 CA CYS A 52 -9.697 1.854 -8.507 1.00 0.00 C ATOM 771 C CYS A 52 -9.129 3.269 -8.451 1.00 0.00 C ATOM 772 O CYS A 52 -9.787 4.230 -8.847 1.00 0.00 O ATOM 773 CB CYS A 52 -10.171 1.427 -7.117 1.00 0.00 C ATOM 774 SG CYS A 52 -8.944 1.695 -5.798 1.00 0.00 S ATOM 0 H CYS A 52 -7.962 0.688 -8.350 1.00 0.00 H new ATOM 0 HA CYS A 52 -10.546 1.849 -9.190 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -11.080 1.976 -6.870 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -10.435 0.370 -7.144 1.00 0.00 H new ATOM 0 HG CYS A 52 -7.776 1.294 -6.204 1.00 0.00 H new ATOM 779 N GLY A 53 -7.901 3.389 -7.955 1.00 0.00 N ATOM 780 CA GLY A 53 -7.264 4.689 -7.855 1.00 0.00 C ATOM 781 C GLY A 53 -7.708 5.460 -6.628 1.00 0.00 C ATOM 782 O GLY A 53 -7.946 6.665 -6.696 1.00 0.00 O ATOM 0 H GLY A 53 -7.336 2.608 -7.621 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -6.182 4.559 -7.826 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -7.492 5.271 -8.748 1.00 0.00 H new ATOM 786 N SER A 54 -7.821 4.762 -5.502 1.00 0.00 N ATOM 787 CA SER A 54 -8.245 5.387 -4.255 1.00 0.00 C ATOM 788 C SER A 54 -7.243 5.107 -3.139 1.00 0.00 C ATOM 789 O SER A 54 -7.607 5.039 -1.964 1.00 0.00 O ATOM 790 CB SER A 54 -9.631 4.880 -3.850 1.00 0.00 C ATOM 791 OG SER A 54 -10.590 5.163 -4.854 1.00 0.00 O ATOM 0 H SER A 54 -7.625 3.764 -5.428 1.00 0.00 H new ATOM 0 HA SER A 54 -8.293 6.464 -4.416 1.00 0.00 H new ATOM 0 HB2 SER A 54 -9.591 3.805 -3.673 1.00 0.00 H new ATOM 0 HB3 SER A 54 -9.933 5.347 -2.912 1.00 0.00 H new ATOM 0 HG SER A 54 -11.467 4.828 -4.573 1.00 0.00 H new ATOM 797 N HIS A 55 -5.978 4.946 -3.514 1.00 0.00 N ATOM 798 CA HIS A 55 -4.922 4.673 -2.546 1.00 0.00 C ATOM 799 C HIS A 55 -3.596 5.274 -3.005 1.00 0.00 C ATOM 800 O HIS A 55 -3.393 5.519 -4.193 1.00 0.00 O ATOM 801 CB HIS A 55 -4.768 3.167 -2.338 1.00 0.00 C ATOM 802 CG HIS A 55 -6.023 2.495 -1.871 1.00 0.00 C ATOM 803 ND1 HIS A 55 -7.011 2.066 -2.730 1.00 0.00 N ATOM 804 CD2 HIS A 55 -6.446 2.179 -0.625 1.00 0.00 C ATOM 805 CE1 HIS A 55 -7.989 1.515 -2.033 1.00 0.00 C ATOM 806 NE2 HIS A 55 -7.671 1.571 -0.753 1.00 0.00 N ATOM 0 H HIS A 55 -5.659 5.000 -4.481 1.00 0.00 H new ATOM 0 HA HIS A 55 -5.202 5.135 -1.600 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -4.448 2.710 -3.274 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -3.977 2.988 -1.609 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -5.919 2.369 0.298 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -8.895 1.091 -2.441 1.00 0.00 H new ATOM 0 HE2 HIS A 55 -8.242 1.220 0.016 1.00 0.00 H new ATOM 815 N GLY A 56 -2.697 5.508 -2.053 1.00 0.00 N ATOM 816 CA GLY A 56 -1.403 6.078 -2.380 1.00 0.00 C ATOM 817 C GLY A 56 -0.321 5.654 -1.408 1.00 0.00 C ATOM 818 O GLY A 56 -0.440 5.867 -0.201 1.00 0.00 O ATOM 0 H GLY A 56 -2.842 5.313 -1.062 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -1.120 5.775 -3.388 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -1.479 7.165 -2.383 1.00 0.00 H new ATOM 822 N THR A 57 0.740 5.049 -1.933 1.00 0.00 N ATOM 823 CA THR A 57 1.847 4.590 -1.103 1.00 0.00 C ATOM 824 C THR A 57 3.164 4.635 -1.870 1.00 0.00 C ATOM 825 O THR A 57 3.178 4.791 -3.091 1.00 0.00 O ATOM 826 CB THR A 57 1.611 3.156 -0.593 1.00 0.00 C ATOM 827 OG1 THR A 57 2.564 2.835 0.426 1.00 0.00 O ATOM 828 CG2 THR A 57 1.721 2.153 -1.731 1.00 0.00 C ATOM 0 H THR A 57 0.856 4.865 -2.930 1.00 0.00 H new ATOM 0 HA THR A 57 1.903 5.266 -0.249 1.00 0.00 H new ATOM 0 HB THR A 57 0.605 3.103 -0.178 1.00 0.00 H new ATOM 0 HG1 THR A 57 2.270 3.215 1.280 1.00 0.00 H new ATOM 0 HG21 THR A 57 1.551 1.147 -1.347 1.00 0.00 H new ATOM 0 HG22 THR A 57 0.975 2.382 -2.492 1.00 0.00 H new ATOM 0 HG23 THR A 57 2.717 2.210 -2.171 1.00 0.00 H new ATOM 836 N HIS A 58 4.270 4.495 -1.146 1.00 0.00 N ATOM 837 CA HIS A 58 5.593 4.517 -1.759 1.00 0.00 C ATOM 838 C HIS A 58 5.763 3.352 -2.729 1.00 0.00 C ATOM 839 O HIS A 58 4.895 2.484 -2.829 1.00 0.00 O ATOM 840 CB HIS A 58 6.678 4.462 -0.683 1.00 0.00 C ATOM 841 CG HIS A 58 6.423 5.379 0.473 1.00 0.00 C ATOM 842 ND1 HIS A 58 5.480 5.120 1.445 1.00 0.00 N ATOM 843 CD2 HIS A 58 6.994 6.559 0.811 1.00 0.00 C ATOM 844 CE1 HIS A 58 5.481 6.100 2.330 1.00 0.00 C ATOM 845 NE2 HIS A 58 6.392 6.986 1.968 1.00 0.00 N ATOM 0 H HIS A 58 4.276 4.365 -0.134 1.00 0.00 H new ATOM 0 HA HIS A 58 5.692 5.448 -2.317 1.00 0.00 H new ATOM 0 HB2 HIS A 58 6.760 3.440 -0.314 1.00 0.00 H new ATOM 0 HB3 HIS A 58 7.638 4.717 -1.133 1.00 0.00 H new ATOM 0 HD2 HIS A 58 7.778 7.069 0.271 1.00 0.00 H new ATOM 0 HE1 HIS A 58 4.846 6.166 3.201 1.00 0.00 H new ATOM 0 HE2 HIS A 58 6.612 7.848 2.468 1.00 0.00 H new ATOM 853 N ARG A 59 6.884 3.340 -3.442 1.00 0.00 N ATOM 854 CA ARG A 59 7.166 2.282 -4.406 1.00 0.00 C ATOM 855 C ARG A 59 7.613 1.007 -3.698 1.00 0.00 C ATOM 856 O ARG A 59 6.903 0.001 -3.702 1.00 0.00 O ATOM 857 CB ARG A 59 8.243 2.736 -5.392 1.00 0.00 C ATOM 858 CG ARG A 59 8.328 1.873 -6.640 1.00 0.00 C ATOM 859 CD ARG A 59 9.302 0.720 -6.455 1.00 0.00 C ATOM 860 NE ARG A 59 10.659 1.188 -6.184 1.00 0.00 N ATOM 861 CZ ARG A 59 11.737 0.418 -6.290 1.00 0.00 C ATOM 862 NH1 ARG A 59 11.617 -0.849 -6.659 1.00 0.00 N ATOM 863 NH2 ARG A 59 12.938 0.917 -6.025 1.00 0.00 N ATOM 0 H ARG A 59 7.612 4.051 -3.371 1.00 0.00 H new ATOM 0 HA ARG A 59 6.248 2.069 -4.954 1.00 0.00 H new ATOM 0 HB2 ARG A 59 8.044 3.767 -5.686 1.00 0.00 H new ATOM 0 HB3 ARG A 59 9.210 2.729 -4.889 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.340 1.481 -6.880 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.643 2.484 -7.486 1.00 0.00 H new ATOM 0 HD2 ARG A 59 8.965 0.089 -5.632 1.00 0.00 H new ATOM 0 HD3 ARG A 59 9.305 0.100 -7.352 1.00 0.00 H new ATOM 0 HE ARG A 59 10.786 2.159 -5.898 1.00 0.00 H new ATOM 0 HH11 ARG A 59 10.695 -1.236 -6.863 1.00 0.00 H new ATOM 0 HH12 ARG A 59 12.446 -1.437 -6.739 1.00 0.00 H new ATOM 0 HH21 ARG A 59 13.034 1.892 -5.740 1.00 0.00 H new ATOM 0 HH22 ARG A 59 13.765 0.326 -6.106 1.00 0.00 H new ATOM 877 N ASP A 60 8.794 1.056 -3.092 1.00 0.00 N ATOM 878 CA ASP A 60 9.336 -0.095 -2.379 1.00 0.00 C ATOM 879 C ASP A 60 8.409 -0.517 -1.243 1.00 0.00 C ATOM 880 O ASP A 60 8.267 -1.705 -0.952 1.00 0.00 O ATOM 881 CB ASP A 60 10.725 0.228 -1.827 1.00 0.00 C ATOM 882 CG ASP A 60 11.829 -0.077 -2.822 1.00 0.00 C ATOM 883 OD1 ASP A 60 11.653 -1.007 -3.636 1.00 0.00 O ATOM 884 OD2 ASP A 60 12.867 0.616 -2.786 1.00 0.00 O ATOM 0 H ASP A 60 9.395 1.880 -3.080 1.00 0.00 H new ATOM 0 HA ASP A 60 9.417 -0.922 -3.084 1.00 0.00 H new ATOM 0 HB2 ASP A 60 10.768 1.282 -1.553 1.00 0.00 H new ATOM 0 HB3 ASP A 60 10.893 -0.345 -0.915 1.00 0.00 H new ATOM 889 N CYS A 61 7.782 0.464 -0.603 1.00 0.00 N ATOM 890 CA CYS A 61 6.870 0.196 0.502 1.00 0.00 C ATOM 891 C CYS A 61 5.791 -0.800 0.088 1.00 0.00 C ATOM 892 O CYS A 61 5.357 -1.629 0.888 1.00 0.00 O ATOM 893 CB CYS A 61 6.221 1.496 0.982 1.00 0.00 C ATOM 894 SG CYS A 61 5.171 1.303 2.458 1.00 0.00 S ATOM 0 H CYS A 61 7.889 1.452 -0.831 1.00 0.00 H new ATOM 0 HA CYS A 61 7.447 -0.238 1.319 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.005 2.222 1.199 1.00 0.00 H new ATOM 0 HB3 CYS A 61 5.619 1.909 0.173 1.00 0.00 H new ATOM 0 HG CYS A 61 5.211 0.067 2.860 1.00 0.00 H new ATOM 899 N SER A 62 5.363 -0.713 -1.168 1.00 0.00 N ATOM 900 CA SER A 62 4.333 -1.605 -1.688 1.00 0.00 C ATOM 901 C SER A 62 4.942 -2.921 -2.162 1.00 0.00 C ATOM 902 O SER A 62 4.371 -3.614 -3.003 1.00 0.00 O ATOM 903 CB SER A 62 3.582 -0.933 -2.839 1.00 0.00 C ATOM 904 OG SER A 62 2.729 -1.854 -3.498 1.00 0.00 O ATOM 0 H SER A 62 5.714 -0.034 -1.844 1.00 0.00 H new ATOM 0 HA SER A 62 3.632 -1.820 -0.882 1.00 0.00 H new ATOM 0 HB2 SER A 62 2.995 -0.098 -2.456 1.00 0.00 H new ATOM 0 HB3 SER A 62 4.296 -0.520 -3.551 1.00 0.00 H new ATOM 0 HG SER A 62 1.879 -1.416 -3.714 1.00 0.00 H new ATOM 910 N SER A 63 6.106 -3.258 -1.615 1.00 0.00 N ATOM 911 CA SER A 63 6.796 -4.488 -1.984 1.00 0.00 C ATOM 912 C SER A 63 6.677 -4.749 -3.483 1.00 0.00 C ATOM 913 O SER A 63 6.333 -5.853 -3.907 1.00 0.00 O ATOM 914 CB SER A 63 6.225 -5.672 -1.202 1.00 0.00 C ATOM 915 OG SER A 63 7.187 -6.703 -1.063 1.00 0.00 O ATOM 0 H SER A 63 6.591 -2.696 -0.915 1.00 0.00 H new ATOM 0 HA SER A 63 7.851 -4.372 -1.736 1.00 0.00 H new ATOM 0 HB2 SER A 63 5.900 -5.338 -0.217 1.00 0.00 H new ATOM 0 HB3 SER A 63 5.344 -6.059 -1.714 1.00 0.00 H new ATOM 0 HG SER A 63 6.798 -7.448 -0.558 1.00 0.00 H new ATOM 921 N LEU A 64 6.964 -3.726 -4.279 1.00 0.00 N ATOM 922 CA LEU A 64 6.890 -3.843 -5.732 1.00 0.00 C ATOM 923 C LEU A 64 8.273 -4.080 -6.330 1.00 0.00 C ATOM 924 O LEU A 64 9.261 -4.201 -5.606 1.00 0.00 O ATOM 925 CB LEU A 64 6.272 -2.580 -6.334 1.00 0.00 C ATOM 926 CG LEU A 64 4.843 -2.256 -5.894 1.00 0.00 C ATOM 927 CD1 LEU A 64 4.470 -0.837 -6.294 1.00 0.00 C ATOM 928 CD2 LEU A 64 3.863 -3.256 -6.490 1.00 0.00 C ATOM 0 H LEU A 64 7.250 -2.806 -3.944 1.00 0.00 H new ATOM 0 HA LEU A 64 6.259 -4.699 -5.971 1.00 0.00 H new ATOM 0 HB2 LEU A 64 6.909 -1.732 -6.082 1.00 0.00 H new ATOM 0 HB3 LEU A 64 6.284 -2.676 -7.420 1.00 0.00 H new ATOM 0 HG LEU A 64 4.791 -2.330 -4.808 1.00 0.00 H new ATOM 0 HD11 LEU A 64 3.450 -0.625 -5.973 1.00 0.00 H new ATOM 0 HD12 LEU A 64 5.154 -0.133 -5.819 1.00 0.00 H new ATOM 0 HD13 LEU A 64 4.538 -0.734 -7.377 1.00 0.00 H new ATOM 0 HD21 LEU A 64 2.851 -3.011 -6.167 1.00 0.00 H new ATOM 0 HD22 LEU A 64 3.917 -3.214 -7.578 1.00 0.00 H new ATOM 0 HD23 LEU A 64 4.118 -4.261 -6.153 1.00 0.00 H new ATOM 940 N ARG A 65 8.335 -4.145 -7.656 1.00 0.00 N ATOM 941 CA ARG A 65 9.597 -4.367 -8.352 1.00 0.00 C ATOM 942 C ARG A 65 10.064 -3.094 -9.051 1.00 0.00 C ATOM 943 O ARG A 65 9.291 -2.163 -9.281 1.00 0.00 O ATOM 944 CB ARG A 65 9.450 -5.497 -9.371 1.00 0.00 C ATOM 945 CG ARG A 65 9.783 -6.870 -8.811 1.00 0.00 C ATOM 946 CD ARG A 65 8.986 -7.165 -7.550 1.00 0.00 C ATOM 947 NE ARG A 65 8.726 -8.593 -7.388 1.00 0.00 N ATOM 948 CZ ARG A 65 7.729 -9.081 -6.658 1.00 0.00 C ATOM 949 NH1 ARG A 65 6.902 -8.259 -6.026 1.00 0.00 N ATOM 950 NH2 ARG A 65 7.557 -10.393 -6.559 1.00 0.00 N ATOM 0 H ARG A 65 7.526 -4.047 -8.270 1.00 0.00 H new ATOM 0 HA ARG A 65 10.346 -4.650 -7.612 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.427 -5.506 -9.746 1.00 0.00 H new ATOM 0 HB3 ARG A 65 10.100 -5.294 -10.222 1.00 0.00 H new ATOM 0 HG2 ARG A 65 9.573 -7.631 -9.562 1.00 0.00 H new ATOM 0 HG3 ARG A 65 10.849 -6.926 -8.590 1.00 0.00 H new ATOM 0 HD2 ARG A 65 9.531 -6.795 -6.682 1.00 0.00 H new ATOM 0 HD3 ARG A 65 8.039 -6.626 -7.585 1.00 0.00 H new ATOM 0 HE ARG A 65 9.344 -9.252 -7.861 1.00 0.00 H new ATOM 0 HH11 ARG A 65 7.031 -7.250 -6.100 1.00 0.00 H new ATOM 0 HH12 ARG A 65 6.137 -8.636 -5.466 1.00 0.00 H new ATOM 0 HH21 ARG A 65 8.191 -11.028 -7.044 1.00 0.00 H new ATOM 0 HH22 ARG A 65 6.791 -10.766 -5.998 1.00 0.00 H new ATOM 964 N PRO A 66 11.359 -3.049 -9.398 1.00 0.00 N ATOM 965 CA PRO A 66 11.957 -1.896 -10.077 1.00 0.00 C ATOM 966 C PRO A 66 11.466 -1.749 -11.513 1.00 0.00 C ATOM 967 O PRO A 66 11.912 -0.866 -12.244 1.00 0.00 O ATOM 968 CB PRO A 66 13.455 -2.209 -10.053 1.00 0.00 C ATOM 969 CG PRO A 66 13.531 -3.694 -9.965 1.00 0.00 C ATOM 970 CD PRO A 66 12.338 -4.122 -9.156 1.00 0.00 C ATOM 0 HA PRO A 66 11.696 -0.956 -9.591 1.00 0.00 H new ATOM 0 HB2 PRO A 66 13.951 -1.840 -10.951 1.00 0.00 H new ATOM 0 HB3 PRO A 66 13.944 -1.736 -9.201 1.00 0.00 H new ATOM 0 HG2 PRO A 66 13.512 -4.145 -10.957 1.00 0.00 H new ATOM 0 HG3 PRO A 66 14.459 -4.010 -9.489 1.00 0.00 H new ATOM 0 HD2 PRO A 66 11.960 -5.092 -9.480 1.00 0.00 H new ATOM 0 HD3 PRO A 66 12.582 -4.212 -8.097 1.00 0.00 H new ATOM 978 N ASN A 67 10.545 -2.621 -11.911 1.00 0.00 N ATOM 979 CA ASN A 67 9.994 -2.588 -13.260 1.00 0.00 C ATOM 980 C ASN A 67 8.509 -2.239 -13.233 1.00 0.00 C ATOM 981 O ASN A 67 8.027 -1.465 -14.060 1.00 0.00 O ATOM 982 CB ASN A 67 10.199 -3.938 -13.951 1.00 0.00 C ATOM 983 CG ASN A 67 9.418 -4.049 -15.246 1.00 0.00 C ATOM 984 OD1 ASN A 67 9.246 -3.067 -15.967 1.00 0.00 O ATOM 985 ND2 ASN A 67 8.940 -5.251 -15.546 1.00 0.00 N ATOM 0 H ASN A 67 10.165 -3.359 -11.318 1.00 0.00 H new ATOM 0 HA ASN A 67 10.521 -1.816 -13.821 1.00 0.00 H new ATOM 0 HB2 ASN A 67 11.260 -4.081 -14.156 1.00 0.00 H new ATOM 0 HB3 ASN A 67 9.895 -4.738 -13.277 1.00 0.00 H new ATOM 0 HD21 ASN A 67 8.406 -5.388 -16.404 1.00 0.00 H new ATOM 0 HD22 ASN A 67 9.107 -6.037 -14.918 1.00 0.00 H new ATOM 992 N SER A 68 7.789 -2.814 -12.275 1.00 0.00 N ATOM 993 CA SER A 68 6.358 -2.567 -12.141 1.00 0.00 C ATOM 994 C SER A 68 6.036 -1.096 -12.388 1.00 0.00 C ATOM 995 O SER A 68 6.631 -0.207 -11.779 1.00 0.00 O ATOM 996 CB SER A 68 5.876 -2.981 -10.750 1.00 0.00 C ATOM 997 OG SER A 68 4.461 -3.026 -10.693 1.00 0.00 O ATOM 0 H SER A 68 8.173 -3.454 -11.580 1.00 0.00 H new ATOM 0 HA SER A 68 5.839 -3.165 -12.890 1.00 0.00 H new ATOM 0 HB2 SER A 68 6.285 -3.959 -10.496 1.00 0.00 H new ATOM 0 HB3 SER A 68 6.251 -2.277 -10.007 1.00 0.00 H new ATOM 0 HG SER A 68 4.178 -3.295 -9.794 1.00 0.00 H new ATOM 1003 N LYS A 69 5.088 -0.847 -13.285 1.00 0.00 N ATOM 1004 CA LYS A 69 4.683 0.515 -13.613 1.00 0.00 C ATOM 1005 C LYS A 69 3.435 0.914 -12.834 1.00 0.00 C ATOM 1006 O LYS A 69 3.350 2.021 -12.301 1.00 0.00 O ATOM 1007 CB LYS A 69 4.422 0.643 -15.116 1.00 0.00 C ATOM 1008 CG LYS A 69 3.270 -0.216 -15.608 1.00 0.00 C ATOM 1009 CD LYS A 69 3.447 -0.602 -17.067 1.00 0.00 C ATOM 1010 CE LYS A 69 2.872 0.455 -17.997 1.00 0.00 C ATOM 1011 NZ LYS A 69 2.758 -0.041 -19.397 1.00 0.00 N ATOM 0 H LYS A 69 4.585 -1.571 -13.798 1.00 0.00 H new ATOM 0 HA LYS A 69 5.495 1.186 -13.333 1.00 0.00 H new ATOM 0 HB2 LYS A 69 4.213 1.686 -15.353 1.00 0.00 H new ATOM 0 HB3 LYS A 69 5.327 0.368 -15.658 1.00 0.00 H new ATOM 0 HG2 LYS A 69 3.200 -1.117 -14.998 1.00 0.00 H new ATOM 0 HG3 LYS A 69 2.332 0.326 -15.485 1.00 0.00 H new ATOM 0 HD2 LYS A 69 4.507 -0.740 -17.282 1.00 0.00 H new ATOM 0 HD3 LYS A 69 2.957 -1.558 -17.254 1.00 0.00 H new ATOM 0 HE2 LYS A 69 1.889 0.758 -17.638 1.00 0.00 H new ATOM 0 HE3 LYS A 69 3.506 1.341 -17.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 2.362 0.708 -20.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 3.700 -0.307 -19.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 2.132 -0.871 -19.421 1.00 0.00 H new ATOM 1025 N LYS A 70 2.467 0.005 -12.769 1.00 0.00 N ATOM 1026 CA LYS A 70 1.224 0.261 -12.052 1.00 0.00 C ATOM 1027 C LYS A 70 1.108 -0.640 -10.826 1.00 0.00 C ATOM 1028 O LYS A 70 1.577 -1.778 -10.834 1.00 0.00 O ATOM 1029 CB LYS A 70 0.024 0.040 -12.976 1.00 0.00 C ATOM 1030 CG LYS A 70 -0.017 -1.345 -13.599 1.00 0.00 C ATOM 1031 CD LYS A 70 -1.338 -1.599 -14.307 1.00 0.00 C ATOM 1032 CE LYS A 70 -2.376 -2.178 -13.358 1.00 0.00 C ATOM 1033 NZ LYS A 70 -1.965 -3.510 -12.833 1.00 0.00 N ATOM 0 H LYS A 70 2.520 -0.916 -13.205 1.00 0.00 H new ATOM 0 HA LYS A 70 1.232 1.299 -11.719 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -0.894 0.202 -12.411 1.00 0.00 H new ATOM 0 HB3 LYS A 70 0.045 0.786 -13.770 1.00 0.00 H new ATOM 0 HG2 LYS A 70 0.803 -1.450 -14.309 1.00 0.00 H new ATOM 0 HG3 LYS A 70 0.133 -2.098 -12.825 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -1.711 -0.666 -14.730 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -1.180 -2.286 -15.139 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -2.530 -1.491 -12.526 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -3.330 -2.270 -13.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -2.809 -4.044 -12.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -1.461 -4.036 -13.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -1.338 -3.382 -12.014 1.00 0.00 H new ATOM 1047 N TRP A 71 0.479 -0.124 -9.776 1.00 0.00 N ATOM 1048 CA TRP A 71 0.300 -0.883 -8.544 1.00 0.00 C ATOM 1049 C TRP A 71 -1.172 -0.950 -8.155 1.00 0.00 C ATOM 1050 O TRP A 71 -1.959 -0.075 -8.515 1.00 0.00 O ATOM 1051 CB TRP A 71 1.111 -0.252 -7.410 1.00 0.00 C ATOM 1052 CG TRP A 71 0.502 -0.461 -6.057 1.00 0.00 C ATOM 1053 CD1 TRP A 71 0.578 -1.588 -5.289 1.00 0.00 C ATOM 1054 CD2 TRP A 71 -0.276 0.482 -5.313 1.00 0.00 C ATOM 1055 NE1 TRP A 71 -0.107 -1.402 -4.113 1.00 0.00 N ATOM 1056 CE2 TRP A 71 -0.639 -0.140 -4.102 1.00 0.00 C ATOM 1057 CE3 TRP A 71 -0.701 1.792 -5.550 1.00 0.00 C ATOM 1058 CZ2 TRP A 71 -1.407 0.504 -3.135 1.00 0.00 C ATOM 1059 CZ3 TRP A 71 -1.462 2.430 -4.589 1.00 0.00 C ATOM 1060 CH2 TRP A 71 -1.809 1.786 -3.394 1.00 0.00 C ATOM 0 H TRP A 71 0.085 0.816 -9.753 1.00 0.00 H new ATOM 0 HA TRP A 71 0.658 -1.898 -8.717 1.00 0.00 H new ATOM 0 HB2 TRP A 71 2.117 -0.671 -7.416 1.00 0.00 H new ATOM 0 HB3 TRP A 71 1.210 0.818 -7.595 1.00 0.00 H new ATOM 0 HD1 TRP A 71 1.100 -2.492 -5.566 1.00 0.00 H new ATOM 0 HE1 TRP A 71 -0.204 -2.092 -3.368 1.00 0.00 H new ATOM 0 HE3 TRP A 71 -0.439 2.297 -6.468 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 -1.676 0.009 -2.213 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 -1.795 3.443 -4.762 1.00 0.00 H new ATOM 0 HH2 TRP A 71 -2.405 2.312 -2.663 1.00 0.00 H new ATOM 1071 N GLU A 72 -1.538 -1.995 -7.418 1.00 0.00 N ATOM 1072 CA GLU A 72 -2.918 -2.175 -6.982 1.00 0.00 C ATOM 1073 C GLU A 72 -3.011 -2.173 -5.459 1.00 0.00 C ATOM 1074 O GLU A 72 -2.216 -2.819 -4.775 1.00 0.00 O ATOM 1075 CB GLU A 72 -3.485 -3.484 -7.537 1.00 0.00 C ATOM 1076 CG GLU A 72 -3.738 -3.450 -9.035 1.00 0.00 C ATOM 1077 CD GLU A 72 -3.654 -4.824 -9.671 1.00 0.00 C ATOM 1078 OE1 GLU A 72 -2.867 -5.658 -9.177 1.00 0.00 O ATOM 1079 OE2 GLU A 72 -4.373 -5.064 -10.663 1.00 0.00 O ATOM 0 H GLU A 72 -0.899 -2.728 -7.111 1.00 0.00 H new ATOM 0 HA GLU A 72 -3.506 -1.341 -7.366 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -2.792 -4.295 -7.312 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -4.419 -3.712 -7.024 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -4.724 -3.026 -9.224 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -3.011 -2.790 -9.508 1.00 0.00 H new ATOM 1086 N CYS A 73 -3.989 -1.442 -4.933 1.00 0.00 N ATOM 1087 CA CYS A 73 -4.187 -1.354 -3.491 1.00 0.00 C ATOM 1088 C CYS A 73 -4.576 -2.711 -2.912 1.00 0.00 C ATOM 1089 O CYS A 73 -4.807 -3.669 -3.648 1.00 0.00 O ATOM 1090 CB CYS A 73 -5.267 -0.320 -3.167 1.00 0.00 C ATOM 1091 SG CYS A 73 -6.940 -0.796 -3.711 1.00 0.00 S ATOM 0 H CYS A 73 -4.656 -0.902 -5.484 1.00 0.00 H new ATOM 0 HA CYS A 73 -3.246 -1.042 -3.038 1.00 0.00 H new ATOM 0 HB2 CYS A 73 -5.281 -0.150 -2.090 1.00 0.00 H new ATOM 0 HB3 CYS A 73 -5.000 0.627 -3.635 1.00 0.00 H new ATOM 0 HG CYS A 73 -6.864 -1.431 -4.843 1.00 0.00 H new ATOM 1096 N ASN A 74 -4.646 -2.784 -1.586 1.00 0.00 N ATOM 1097 CA ASN A 74 -5.007 -4.023 -0.907 1.00 0.00 C ATOM 1098 C ASN A 74 -6.393 -4.495 -1.335 1.00 0.00 C ATOM 1099 O ASN A 74 -6.545 -5.582 -1.890 1.00 0.00 O ATOM 1100 CB ASN A 74 -4.968 -3.827 0.610 1.00 0.00 C ATOM 1101 CG ASN A 74 -4.673 -5.116 1.352 1.00 0.00 C ATOM 1102 OD1 ASN A 74 -3.533 -5.379 1.735 1.00 0.00 O ATOM 1103 ND2 ASN A 74 -5.703 -5.929 1.558 1.00 0.00 N ATOM 0 H ASN A 74 -4.458 -2.000 -0.961 1.00 0.00 H new ATOM 0 HA ASN A 74 -4.281 -4.786 -1.187 1.00 0.00 H new ATOM 0 HB2 ASN A 74 -4.208 -3.086 0.858 1.00 0.00 H new ATOM 0 HB3 ASN A 74 -5.925 -3.428 0.947 1.00 0.00 H new ATOM 0 HD21 ASN A 74 -5.566 -6.811 2.051 1.00 0.00 H new ATOM 0 HD22 ASN A 74 -6.631 -5.671 1.223 1.00 0.00 H new ATOM 1110 N GLU A 75 -7.401 -3.668 -1.074 1.00 0.00 N ATOM 1111 CA GLU A 75 -8.774 -4.001 -1.432 1.00 0.00 C ATOM 1112 C GLU A 75 -8.836 -4.635 -2.819 1.00 0.00 C ATOM 1113 O GLU A 75 -9.569 -5.599 -3.041 1.00 0.00 O ATOM 1114 CB GLU A 75 -9.653 -2.749 -1.392 1.00 0.00 C ATOM 1115 CG GLU A 75 -11.142 -3.052 -1.368 1.00 0.00 C ATOM 1116 CD GLU A 75 -11.614 -3.552 -0.017 1.00 0.00 C ATOM 1117 OE1 GLU A 75 -11.272 -4.697 0.346 1.00 0.00 O ATOM 1118 OE2 GLU A 75 -12.327 -2.798 0.678 1.00 0.00 O ATOM 0 H GLU A 75 -7.292 -2.763 -0.616 1.00 0.00 H new ATOM 0 HA GLU A 75 -9.147 -4.722 -0.705 1.00 0.00 H new ATOM 0 HB2 GLU A 75 -9.396 -2.163 -0.510 1.00 0.00 H new ATOM 0 HB3 GLU A 75 -9.430 -2.131 -2.262 1.00 0.00 H new ATOM 0 HG2 GLU A 75 -11.696 -2.151 -1.632 1.00 0.00 H new ATOM 0 HG3 GLU A 75 -11.369 -3.800 -2.128 1.00 0.00 H new ATOM 1125 N CYS A 76 -8.062 -4.086 -3.749 1.00 0.00 N ATOM 1126 CA CYS A 76 -8.028 -4.595 -5.115 1.00 0.00 C ATOM 1127 C CYS A 76 -7.267 -5.916 -5.184 1.00 0.00 C ATOM 1128 O CYS A 76 -7.739 -6.886 -5.778 1.00 0.00 O ATOM 1129 CB CYS A 76 -7.379 -3.570 -6.047 1.00 0.00 C ATOM 1130 SG CYS A 76 -8.419 -2.114 -6.391 1.00 0.00 S ATOM 0 H CYS A 76 -7.449 -3.288 -3.581 1.00 0.00 H new ATOM 0 HA CYS A 76 -9.054 -4.770 -5.437 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -6.440 -3.236 -5.605 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -7.132 -4.058 -6.990 1.00 0.00 H new ATOM 0 HG CYS A 76 -8.430 -1.333 -5.352 1.00 0.00 H new ATOM 1135 N LEU A 77 -6.088 -5.945 -4.573 1.00 0.00 N ATOM 1136 CA LEU A 77 -5.260 -7.147 -4.565 1.00 0.00 C ATOM 1137 C LEU A 77 -6.045 -8.344 -4.040 1.00 0.00 C ATOM 1138 O LEU A 77 -6.990 -8.206 -3.263 1.00 0.00 O ATOM 1139 CB LEU A 77 -4.013 -6.924 -3.708 1.00 0.00 C ATOM 1140 CG LEU A 77 -2.901 -6.090 -4.345 1.00 0.00 C ATOM 1141 CD1 LEU A 77 -1.825 -5.763 -3.320 1.00 0.00 C ATOM 1142 CD2 LEU A 77 -2.300 -6.822 -5.536 1.00 0.00 C ATOM 0 H LEU A 77 -5.684 -5.151 -4.077 1.00 0.00 H new ATOM 0 HA LEU A 77 -4.956 -7.357 -5.590 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -4.316 -6.440 -2.780 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -3.602 -7.897 -3.440 1.00 0.00 H new ATOM 0 HG LEU A 77 -3.333 -5.154 -4.700 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -1.042 -5.169 -3.791 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -2.265 -5.197 -2.499 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -1.396 -6.688 -2.935 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -1.510 -6.213 -5.977 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -1.883 -7.773 -5.206 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -3.075 -7.004 -6.280 1.00 0.00 H new