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 162:sc= 0.107 USER MOD Set 1.2: A 52 CYS SG : rot -38:sc= 0.794 USER MOD Set 1.3: A 55 HIS : no HD1:sc= -0.343 X(o=0.26,f=0.43) USER MOD Set 1.4: A 73 CYS SG : rot -128:sc= 1.02 USER MOD Set 1.5: A 76 CYS SG : rot 85:sc= -1.32 USER MOD Set 2.1: A 24 CYS SG : rot 91:sc= 0.134 USER MOD Set 2.2: A 29 CYS SG : rot 56:sc= 0.32 USER MOD Set 2.3: A 57 THR OG1 : rot 84:sc= -0.447 USER MOD Set 2.4: A 58 HIS : no HD1:sc= -3.67! C(o=-9.2!,f=-10!) USER MOD Set 2.5: A 61 CYS SG : rot -1:sc= -5.5! USER MOD Single : A 23 HIS : no HD1:sc= -0.498 X(o=-0.5,f=-0.44) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -2.12 K(o=-2.1,f=-5.1!) USER MOD Single : A 37 SER OG : rot -160:sc= -0.288 USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.0242 USER MOD Single : A 54 SER OG : rot -46:sc= 0.617 USER MOD Single : A 62 SER OG : rot -36:sc= 0.932 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 67 ASN : amide:sc= -0.224 X(o=-0.22,f=-0.12) 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+ -131:sc= 0.0364 (180deg=-1.7!) USER MOD Single : A 74 ASN : amide:sc= -0.182 K(o=-0.18,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 294 N ARG A 22 -3.840 10.291 -0.448 1.00 0.00 N ATOM 295 CA ARG A 22 -2.389 10.260 -0.312 1.00 0.00 C ATOM 296 C ARG A 22 -1.983 9.839 1.097 1.00 0.00 C ATOM 297 O ARG A 22 -1.718 10.681 1.956 1.00 0.00 O ATOM 298 CB ARG A 22 -1.796 11.632 -0.637 1.00 0.00 C ATOM 299 CG ARG A 22 -2.258 12.733 0.304 1.00 0.00 C ATOM 300 CD ARG A 22 -2.160 14.103 -0.350 1.00 0.00 C ATOM 301 NE ARG A 22 -0.773 14.503 -0.575 1.00 0.00 N ATOM 302 CZ ARG A 22 -0.129 14.310 -1.721 1.00 0.00 C ATOM 303 NH1 ARG A 22 -0.743 13.726 -2.740 1.00 0.00 N ATOM 304 NH2 ARG A 22 1.132 14.703 -1.848 1.00 0.00 N ATOM 0 HA ARG A 22 -1.999 9.526 -1.018 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.709 11.567 -0.600 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.065 11.902 -1.658 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.288 12.546 0.606 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.652 12.717 1.210 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.693 14.090 -1.301 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.653 14.842 0.281 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.272 14.955 0.190 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.713 13.423 -2.646 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.246 13.579 -3.619 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.607 15.153 -1.066 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.626 14.555 -2.728 1.00 0.00 H new ATOM 318 N HIS A 23 -1.938 8.531 1.328 1.00 0.00 N ATOM 319 CA HIS A 23 -1.564 7.998 2.634 1.00 0.00 C ATOM 320 C HIS A 23 -0.922 6.621 2.495 1.00 0.00 C ATOM 321 O HIS A 23 -1.529 5.693 1.959 1.00 0.00 O ATOM 322 CB HIS A 23 -2.791 7.912 3.543 1.00 0.00 C ATOM 323 CG HIS A 23 -3.288 9.248 4.005 1.00 0.00 C ATOM 324 ND1 HIS A 23 -4.530 9.745 3.670 1.00 0.00 N ATOM 325 CD2 HIS A 23 -2.704 10.190 4.781 1.00 0.00 C ATOM 326 CE1 HIS A 23 -4.687 10.936 4.219 1.00 0.00 C ATOM 327 NE2 HIS A 23 -3.593 11.229 4.900 1.00 0.00 N ATOM 0 H HIS A 23 -2.156 7.821 0.629 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.836 8.675 3.081 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -3.592 7.399 3.011 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -2.546 7.303 4.414 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.721 10.135 5.224 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.561 11.564 4.127 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -3.435 12.087 5.428 1.00 0.00 H new ATOM 336 N CYS A 24 0.308 6.495 2.981 1.00 0.00 N ATOM 337 CA CYS A 24 1.033 5.232 2.910 1.00 0.00 C ATOM 338 C CYS A 24 0.232 4.108 3.560 1.00 0.00 C ATOM 339 O CYS A 24 0.099 4.053 4.783 1.00 0.00 O ATOM 340 CB CYS A 24 2.395 5.364 3.594 1.00 0.00 C ATOM 341 SG CYS A 24 3.220 3.772 3.922 1.00 0.00 S ATOM 0 H CYS A 24 0.824 7.253 3.429 1.00 0.00 H new ATOM 0 HA CYS A 24 1.183 4.986 1.859 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.045 5.976 2.969 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.266 5.895 4.537 1.00 0.00 H new ATOM 0 HG CYS A 24 3.982 3.463 2.915 1.00 0.00 H new ATOM 346 N ASP A 25 -0.299 3.213 2.734 1.00 0.00 N ATOM 347 CA ASP A 25 -1.086 2.089 3.227 1.00 0.00 C ATOM 348 C ASP A 25 -0.426 0.763 2.863 1.00 0.00 C ATOM 349 O ASP A 25 -1.076 -0.282 2.850 1.00 0.00 O ATOM 350 CB ASP A 25 -2.504 2.142 2.655 1.00 0.00 C ATOM 351 CG ASP A 25 -3.407 1.079 3.249 1.00 0.00 C ATOM 352 OD1 ASP A 25 -3.970 1.319 4.338 1.00 0.00 O ATOM 353 OD2 ASP A 25 -3.553 0.008 2.624 1.00 0.00 O ATOM 0 H ASP A 25 -0.199 3.244 1.719 1.00 0.00 H new ATOM 0 HA ASP A 25 -1.138 2.162 4.313 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.933 3.126 2.844 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -2.461 2.016 1.573 1.00 0.00 H new ATOM 358 N ALA A 26 0.868 0.813 2.566 1.00 0.00 N ATOM 359 CA ALA A 26 1.616 -0.384 2.203 1.00 0.00 C ATOM 360 C ALA A 26 1.820 -1.292 3.411 1.00 0.00 C ATOM 361 O ALA A 26 1.582 -0.905 4.555 1.00 0.00 O ATOM 362 CB ALA A 26 2.957 -0.004 1.593 1.00 0.00 C ATOM 0 H ALA A 26 1.421 1.670 2.570 1.00 0.00 H new ATOM 0 HA ALA A 26 1.035 -0.934 1.462 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.505 -0.908 1.327 1.00 0.00 H new ATOM 0 HB2 ALA A 26 2.793 0.597 0.699 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.536 0.571 2.316 1.00 0.00 H new ATOM 368 N PRO A 27 2.271 -2.528 3.153 1.00 0.00 N ATOM 369 CA PRO A 27 2.517 -3.517 4.207 1.00 0.00 C ATOM 370 C PRO A 27 3.718 -3.153 5.074 1.00 0.00 C ATOM 371 O PRO A 27 3.629 -3.143 6.302 1.00 0.00 O ATOM 372 CB PRO A 27 2.790 -4.806 3.429 1.00 0.00 C ATOM 373 CG PRO A 27 3.291 -4.348 2.102 1.00 0.00 C ATOM 374 CD PRO A 27 2.576 -3.057 1.813 1.00 0.00 C ATOM 0 HA PRO A 27 1.678 -3.591 4.899 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.527 -5.427 3.938 1.00 0.00 H new ATOM 0 HB3 PRO A 27 1.885 -5.405 3.325 1.00 0.00 H new ATOM 0 HG2 PRO A 27 4.371 -4.200 2.122 1.00 0.00 H new ATOM 0 HG3 PRO A 27 3.085 -5.089 1.330 1.00 0.00 H new ATOM 0 HD2 PRO A 27 3.202 -2.370 1.243 1.00 0.00 H new ATOM 0 HD3 PRO A 27 1.670 -3.221 1.230 1.00 0.00 H new ATOM 382 N ILE A 28 4.840 -2.855 4.427 1.00 0.00 N ATOM 383 CA ILE A 28 6.058 -2.490 5.140 1.00 0.00 C ATOM 384 C ILE A 28 6.676 -1.222 4.558 1.00 0.00 C ATOM 385 O ILE A 28 6.720 -1.042 3.341 1.00 0.00 O ATOM 386 CB ILE A 28 7.099 -3.623 5.093 1.00 0.00 C ATOM 387 CG1 ILE A 28 6.504 -4.916 5.655 1.00 0.00 C ATOM 388 CG2 ILE A 28 8.348 -3.228 5.867 1.00 0.00 C ATOM 389 CD1 ILE A 28 6.023 -4.788 7.084 1.00 0.00 C ATOM 0 H ILE A 28 4.931 -2.859 3.411 1.00 0.00 H new ATOM 0 HA ILE A 28 5.775 -2.311 6.177 1.00 0.00 H new ATOM 0 HB ILE A 28 7.379 -3.796 4.054 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.670 -5.226 5.026 1.00 0.00 H new ATOM 0 HG13 ILE A 28 7.254 -5.705 5.602 1.00 0.00 H new ATOM 0 HG21 ILE A 28 9.074 -4.040 5.824 1.00 0.00 H new ATOM 0 HG22 ILE A 28 8.781 -2.330 5.426 1.00 0.00 H new ATOM 0 HG23 ILE A 28 8.085 -3.031 6.906 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.614 -5.742 7.417 1.00 0.00 H new ATOM 0 HD12 ILE A 28 6.859 -4.508 7.725 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.250 -4.022 7.140 1.00 0.00 H new ATOM 401 N CYS A 29 7.154 -0.347 5.436 1.00 0.00 N ATOM 402 CA CYS A 29 7.771 0.904 5.012 1.00 0.00 C ATOM 403 C CYS A 29 9.265 0.905 5.320 1.00 0.00 C ATOM 404 O CYS A 29 9.703 0.344 6.326 1.00 0.00 O ATOM 405 CB CYS A 29 7.095 2.090 5.702 1.00 0.00 C ATOM 406 SG CYS A 29 7.106 3.625 4.721 1.00 0.00 S ATOM 0 H CYS A 29 7.126 -0.481 6.447 1.00 0.00 H new ATOM 0 HA CYS A 29 7.641 0.998 3.934 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.063 1.824 5.930 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.594 2.276 6.653 1.00 0.00 H new ATOM 0 HG CYS A 29 6.561 3.403 3.562 1.00 0.00 H new ATOM 411 N LEU A 30 10.043 1.538 4.449 1.00 0.00 N ATOM 412 CA LEU A 30 11.489 1.614 4.628 1.00 0.00 C ATOM 413 C LEU A 30 11.935 3.054 4.858 1.00 0.00 C ATOM 414 O LEU A 30 12.873 3.311 5.612 1.00 0.00 O ATOM 415 CB LEU A 30 12.205 1.035 3.407 1.00 0.00 C ATOM 416 CG LEU A 30 11.693 -0.317 2.907 1.00 0.00 C ATOM 417 CD1 LEU A 30 11.893 -0.441 1.405 1.00 0.00 C ATOM 418 CD2 LEU A 30 12.394 -1.454 3.636 1.00 0.00 C ATOM 0 H LEU A 30 9.697 2.006 3.612 1.00 0.00 H new ATOM 0 HA LEU A 30 11.752 1.027 5.508 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.129 1.754 2.591 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.264 0.934 3.645 1.00 0.00 H new ATOM 0 HG LEU A 30 10.625 -0.380 3.117 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.523 -1.409 1.067 1.00 0.00 H new ATOM 0 HD12 LEU A 30 11.345 0.354 0.898 1.00 0.00 H new ATOM 0 HD13 LEU A 30 12.954 -0.357 1.171 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.018 -2.409 3.268 1.00 0.00 H new ATOM 0 HD22 LEU A 30 13.468 -1.394 3.457 1.00 0.00 H new ATOM 0 HD23 LEU A 30 12.199 -1.375 4.706 1.00 0.00 H new ATOM 430 N TYR A 31 11.255 3.990 4.205 1.00 0.00 N ATOM 431 CA TYR A 31 11.581 5.405 4.337 1.00 0.00 C ATOM 432 C TYR A 31 11.534 5.840 5.799 1.00 0.00 C ATOM 433 O TYR A 31 10.507 5.708 6.464 1.00 0.00 O ATOM 434 CB TYR A 31 10.613 6.252 3.510 1.00 0.00 C ATOM 435 CG TYR A 31 11.219 7.541 3.003 1.00 0.00 C ATOM 436 CD1 TYR A 31 12.188 7.532 2.008 1.00 0.00 C ATOM 437 CD2 TYR A 31 10.820 8.769 3.518 1.00 0.00 C ATOM 438 CE1 TYR A 31 12.745 8.708 1.542 1.00 0.00 C ATOM 439 CE2 TYR A 31 11.370 9.949 3.057 1.00 0.00 C ATOM 440 CZ TYR A 31 12.333 9.913 2.070 1.00 0.00 C ATOM 441 OH TYR A 31 12.884 11.087 1.607 1.00 0.00 O ATOM 0 H TYR A 31 10.474 3.794 3.579 1.00 0.00 H new ATOM 0 HA TYR A 31 12.594 5.555 3.964 1.00 0.00 H new ATOM 0 HB2 TYR A 31 10.264 5.665 2.660 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.738 6.485 4.117 1.00 0.00 H new ATOM 0 HD1 TYR A 31 12.512 6.590 1.591 1.00 0.00 H new ATOM 0 HD2 TYR A 31 10.067 8.801 4.292 1.00 0.00 H new ATOM 0 HE1 TYR A 31 13.499 8.683 0.769 1.00 0.00 H new ATOM 0 HE2 TYR A 31 11.048 10.895 3.467 1.00 0.00 H new ATOM 0 HH TYR A 31 12.484 11.845 2.082 1.00 0.00 H new ATOM 451 N GLU A 32 12.655 6.359 6.291 1.00 0.00 N ATOM 452 CA GLU A 32 12.742 6.813 7.674 1.00 0.00 C ATOM 453 C GLU A 32 11.534 7.669 8.043 1.00 0.00 C ATOM 454 O GLU A 32 10.797 7.350 8.975 1.00 0.00 O ATOM 455 CB GLU A 32 14.031 7.610 7.892 1.00 0.00 C ATOM 456 CG GLU A 32 15.293 6.814 7.609 1.00 0.00 C ATOM 457 CD GLU A 32 15.398 5.564 8.461 1.00 0.00 C ATOM 458 OE1 GLU A 32 15.380 5.691 9.703 1.00 0.00 O ATOM 459 OE2 GLU A 32 15.499 4.460 7.886 1.00 0.00 O ATOM 0 H GLU A 32 13.514 6.475 5.753 1.00 0.00 H new ATOM 0 HA GLU A 32 12.753 5.934 8.318 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.016 8.492 7.251 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.059 7.965 8.922 1.00 0.00 H new ATOM 0 HG2 GLU A 32 15.313 6.534 6.556 1.00 0.00 H new ATOM 0 HG3 GLU A 32 16.164 7.445 7.787 1.00 0.00 H new ATOM 466 N GLN A 33 11.339 8.757 7.304 1.00 0.00 N ATOM 467 CA GLN A 33 10.221 9.659 7.554 1.00 0.00 C ATOM 468 C GLN A 33 8.986 8.884 8.003 1.00 0.00 C ATOM 469 O GLN A 33 8.391 9.188 9.036 1.00 0.00 O ATOM 470 CB GLN A 33 9.901 10.469 6.297 1.00 0.00 C ATOM 471 CG GLN A 33 9.309 11.838 6.590 1.00 0.00 C ATOM 472 CD GLN A 33 9.472 12.804 5.433 1.00 0.00 C ATOM 473 OE1 GLN A 33 9.436 12.407 4.268 1.00 0.00 O ATOM 474 NE2 GLN A 33 9.651 14.082 5.749 1.00 0.00 N ATOM 0 H GLN A 33 11.940 9.035 6.528 1.00 0.00 H new ATOM 0 HA GLN A 33 10.509 10.342 8.353 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.813 10.594 5.713 1.00 0.00 H new ATOM 0 HB3 GLN A 33 9.202 9.905 5.679 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.249 11.729 6.821 1.00 0.00 H new ATOM 0 HG3 GLN A 33 9.788 12.255 7.476 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.674 14.367 6.728 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.765 14.778 5.012 1.00 0.00 H new ATOM 483 N GLY A 34 8.605 7.881 7.217 1.00 0.00 N ATOM 484 CA GLY A 34 7.443 7.079 7.550 1.00 0.00 C ATOM 485 C GLY A 34 6.158 7.883 7.530 1.00 0.00 C ATOM 486 O GLY A 34 5.416 7.906 8.512 1.00 0.00 O ATOM 0 H GLY A 34 9.080 7.610 6.356 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.362 6.252 6.844 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.579 6.641 8.539 1.00 0.00 H new ATOM 490 N ARG A 35 5.895 8.547 6.409 1.00 0.00 N ATOM 491 CA ARG A 35 4.692 9.359 6.266 1.00 0.00 C ATOM 492 C ARG A 35 4.314 9.517 4.797 1.00 0.00 C ATOM 493 O ARG A 35 4.936 8.921 3.918 1.00 0.00 O ATOM 494 CB ARG A 35 4.902 10.735 6.901 1.00 0.00 C ATOM 495 CG ARG A 35 5.529 11.751 5.960 1.00 0.00 C ATOM 496 CD ARG A 35 5.960 13.006 6.702 1.00 0.00 C ATOM 497 NE ARG A 35 4.833 13.893 6.978 1.00 0.00 N ATOM 498 CZ ARG A 35 4.036 13.763 8.033 1.00 0.00 C ATOM 499 NH1 ARG A 35 4.243 12.788 8.908 1.00 0.00 N ATOM 500 NH2 ARG A 35 3.031 14.610 8.216 1.00 0.00 N ATOM 0 H ARG A 35 6.499 8.539 5.587 1.00 0.00 H new ATOM 0 HA ARG A 35 3.877 8.850 6.780 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.941 11.117 7.246 1.00 0.00 H new ATOM 0 HB3 ARG A 35 5.537 10.627 7.780 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.392 11.306 5.465 1.00 0.00 H new ATOM 0 HG3 ARG A 35 4.815 12.015 5.180 1.00 0.00 H new ATOM 0 HD2 ARG A 35 6.439 12.726 7.640 1.00 0.00 H new ATOM 0 HD3 ARG A 35 6.704 13.539 6.111 1.00 0.00 H new ATOM 0 HE ARG A 35 4.648 14.654 6.325 1.00 0.00 H new ATOM 0 HH11 ARG A 35 5.015 12.136 8.772 1.00 0.00 H new ATOM 0 HH12 ARG A 35 3.630 12.690 9.717 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.870 15.362 7.546 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.420 14.509 9.026 1.00 0.00 H new ATOM 514 N ASP A 36 3.292 10.325 4.538 1.00 0.00 N ATOM 515 CA ASP A 36 2.831 10.562 3.175 1.00 0.00 C ATOM 516 C ASP A 36 3.748 11.546 2.455 1.00 0.00 C ATOM 517 O ASP A 36 3.283 12.475 1.795 1.00 0.00 O ATOM 518 CB ASP A 36 1.398 11.096 3.184 1.00 0.00 C ATOM 519 CG ASP A 36 0.856 11.325 1.787 1.00 0.00 C ATOM 520 OD1 ASP A 36 0.520 10.331 1.110 1.00 0.00 O ATOM 521 OD2 ASP A 36 0.768 12.499 1.370 1.00 0.00 O ATOM 0 H ASP A 36 2.767 10.827 5.254 1.00 0.00 H new ATOM 0 HA ASP A 36 2.854 9.613 2.640 1.00 0.00 H new ATOM 0 HB2 ASP A 36 0.754 10.391 3.709 1.00 0.00 H new ATOM 0 HB3 ASP A 36 1.366 12.032 3.741 1.00 0.00 H new ATOM 526 N SER A 37 5.054 11.335 2.587 1.00 0.00 N ATOM 527 CA SER A 37 6.037 12.205 1.954 1.00 0.00 C ATOM 528 C SER A 37 6.752 11.480 0.817 1.00 0.00 C ATOM 529 O SER A 37 7.376 10.439 1.025 1.00 0.00 O ATOM 530 CB SER A 37 7.057 12.694 2.984 1.00 0.00 C ATOM 531 OG SER A 37 6.545 13.783 3.731 1.00 0.00 O ATOM 0 H SER A 37 5.455 10.568 3.127 1.00 0.00 H new ATOM 0 HA SER A 37 5.511 13.065 1.540 1.00 0.00 H new ATOM 0 HB2 SER A 37 7.318 11.878 3.658 1.00 0.00 H new ATOM 0 HB3 SER A 37 7.974 12.995 2.478 1.00 0.00 H new ATOM 0 HG SER A 37 7.286 14.275 4.142 1.00 0.00 H new ATOM 537 N PHE A 38 6.657 12.039 -0.385 1.00 0.00 N ATOM 538 CA PHE A 38 7.294 11.446 -1.555 1.00 0.00 C ATOM 539 C PHE A 38 7.953 12.519 -2.417 1.00 0.00 C ATOM 540 O PHE A 38 7.744 13.713 -2.208 1.00 0.00 O ATOM 541 CB PHE A 38 6.267 10.671 -2.383 1.00 0.00 C ATOM 542 CG PHE A 38 5.309 9.868 -1.550 1.00 0.00 C ATOM 543 CD1 PHE A 38 4.327 10.496 -0.800 1.00 0.00 C ATOM 544 CD2 PHE A 38 5.390 8.485 -1.517 1.00 0.00 C ATOM 545 CE1 PHE A 38 3.444 9.760 -0.033 1.00 0.00 C ATOM 546 CE2 PHE A 38 4.509 7.744 -0.753 1.00 0.00 C ATOM 547 CZ PHE A 38 3.536 8.382 -0.009 1.00 0.00 C ATOM 0 H PHE A 38 6.146 12.901 -0.574 1.00 0.00 H new ATOM 0 HA PHE A 38 8.065 10.758 -1.209 1.00 0.00 H new ATOM 0 HB2 PHE A 38 5.702 11.373 -2.997 1.00 0.00 H new ATOM 0 HB3 PHE A 38 6.792 10.002 -3.065 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.251 11.573 -0.815 1.00 0.00 H new ATOM 0 HD2 PHE A 38 6.150 7.981 -2.095 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.683 10.261 0.547 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.581 6.667 -0.738 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.848 7.804 0.591 1.00 0.00 H new ATOM 557 N GLU A 39 8.752 12.082 -3.386 1.00 0.00 N ATOM 558 CA GLU A 39 9.443 13.005 -4.279 1.00 0.00 C ATOM 559 C GLU A 39 8.862 12.937 -5.688 1.00 0.00 C ATOM 560 O GLU A 39 8.327 11.908 -6.102 1.00 0.00 O ATOM 561 CB GLU A 39 10.940 12.688 -4.317 1.00 0.00 C ATOM 562 CG GLU A 39 11.814 13.906 -4.564 1.00 0.00 C ATOM 563 CD GLU A 39 11.917 14.806 -3.348 1.00 0.00 C ATOM 564 OE1 GLU A 39 12.284 14.301 -2.266 1.00 0.00 O ATOM 565 OE2 GLU A 39 11.630 16.014 -3.478 1.00 0.00 O ATOM 0 H GLU A 39 8.936 11.096 -3.572 1.00 0.00 H new ATOM 0 HA GLU A 39 9.302 14.015 -3.895 1.00 0.00 H new ATOM 0 HB2 GLU A 39 11.230 12.229 -3.372 1.00 0.00 H new ATOM 0 HB3 GLU A 39 11.127 11.952 -5.099 1.00 0.00 H new ATOM 0 HG2 GLU A 39 12.812 13.579 -4.855 1.00 0.00 H new ATOM 0 HG3 GLU A 39 11.409 14.476 -5.400 1.00 0.00 H new ATOM 572 N ASP A 40 8.969 14.041 -6.420 1.00 0.00 N ATOM 573 CA ASP A 40 8.455 14.108 -7.783 1.00 0.00 C ATOM 574 C ASP A 40 8.680 12.788 -8.514 1.00 0.00 C ATOM 575 O ASP A 40 7.801 12.305 -9.226 1.00 0.00 O ATOM 576 CB ASP A 40 9.125 15.250 -8.548 1.00 0.00 C ATOM 577 CG ASP A 40 8.221 15.845 -9.610 1.00 0.00 C ATOM 578 OD1 ASP A 40 6.985 15.737 -9.465 1.00 0.00 O ATOM 579 OD2 ASP A 40 8.749 16.418 -10.585 1.00 0.00 O ATOM 0 H ASP A 40 9.407 14.902 -6.092 1.00 0.00 H new ATOM 0 HA ASP A 40 7.383 14.296 -7.732 1.00 0.00 H new ATOM 0 HB2 ASP A 40 9.418 16.031 -7.846 1.00 0.00 H new ATOM 0 HB3 ASP A 40 10.038 14.883 -9.016 1.00 0.00 H new ATOM 584 N GLU A 41 9.865 12.212 -8.334 1.00 0.00 N ATOM 585 CA GLU A 41 10.205 10.950 -8.979 1.00 0.00 C ATOM 586 C GLU A 41 11.151 10.130 -8.105 1.00 0.00 C ATOM 587 O GLU A 41 11.793 10.660 -7.199 1.00 0.00 O ATOM 588 CB GLU A 41 10.848 11.206 -10.343 1.00 0.00 C ATOM 589 CG GLU A 41 9.844 11.521 -11.439 1.00 0.00 C ATOM 590 CD GLU A 41 8.991 10.323 -11.811 1.00 0.00 C ATOM 591 OE1 GLU A 41 9.563 9.288 -12.211 1.00 0.00 O ATOM 592 OE2 GLU A 41 7.751 10.422 -11.702 1.00 0.00 O ATOM 0 H GLU A 41 10.604 12.599 -7.748 1.00 0.00 H new ATOM 0 HA GLU A 41 9.284 10.384 -9.120 1.00 0.00 H new ATOM 0 HB2 GLU A 41 11.549 12.036 -10.255 1.00 0.00 H new ATOM 0 HB3 GLU A 41 11.427 10.329 -10.633 1.00 0.00 H new ATOM 0 HG2 GLU A 41 9.197 12.335 -11.111 1.00 0.00 H new ATOM 0 HG3 GLU A 41 10.375 11.873 -12.323 1.00 0.00 H new ATOM 599 N GLY A 42 11.229 8.832 -8.383 1.00 0.00 N ATOM 600 CA GLY A 42 12.097 7.960 -7.614 1.00 0.00 C ATOM 601 C GLY A 42 11.326 6.904 -6.848 1.00 0.00 C ATOM 602 O GLY A 42 10.116 7.026 -6.656 1.00 0.00 O ATOM 0 H GLY A 42 10.707 8.369 -9.127 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.805 7.473 -8.285 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.681 8.558 -6.914 1.00 0.00 H new ATOM 606 N ARG A 43 12.027 5.864 -6.408 1.00 0.00 N ATOM 607 CA ARG A 43 11.399 4.781 -5.661 1.00 0.00 C ATOM 608 C ARG A 43 10.449 5.331 -4.601 1.00 0.00 C ATOM 609 O ARG A 43 9.377 4.774 -4.365 1.00 0.00 O ATOM 610 CB ARG A 43 12.465 3.904 -5.001 1.00 0.00 C ATOM 611 CG ARG A 43 13.414 4.675 -4.099 1.00 0.00 C ATOM 612 CD ARG A 43 14.615 3.830 -3.701 1.00 0.00 C ATOM 613 NE ARG A 43 15.639 3.810 -4.742 1.00 0.00 N ATOM 614 CZ ARG A 43 16.600 2.895 -4.810 1.00 0.00 C ATOM 615 NH1 ARG A 43 16.667 1.931 -3.902 1.00 0.00 N ATOM 616 NH2 ARG A 43 17.495 2.943 -5.788 1.00 0.00 N ATOM 0 H ARG A 43 13.030 5.749 -6.556 1.00 0.00 H new ATOM 0 HA ARG A 43 10.823 4.176 -6.361 1.00 0.00 H new ATOM 0 HB2 ARG A 43 11.973 3.126 -4.417 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.042 3.402 -5.777 1.00 0.00 H new ATOM 0 HG2 ARG A 43 13.755 5.575 -4.612 1.00 0.00 H new ATOM 0 HG3 ARG A 43 12.884 5.000 -3.204 1.00 0.00 H new ATOM 0 HD2 ARG A 43 15.044 4.221 -2.778 1.00 0.00 H new ATOM 0 HD3 ARG A 43 14.289 2.811 -3.494 1.00 0.00 H new ATOM 0 HE ARG A 43 15.615 4.538 -5.456 1.00 0.00 H new ATOM 0 HH11 ARG A 43 15.980 1.891 -3.149 1.00 0.00 H new ATOM 0 HH12 ARG A 43 17.406 1.230 -3.956 1.00 0.00 H new ATOM 0 HH21 ARG A 43 17.446 3.683 -6.489 1.00 0.00 H new ATOM 0 HH22 ARG A 43 18.232 2.240 -5.839 1.00 0.00 H new ATOM 630 N TRP A 44 10.851 6.425 -3.965 1.00 0.00 N ATOM 631 CA TRP A 44 10.036 7.050 -2.930 1.00 0.00 C ATOM 632 C TRP A 44 8.994 7.978 -3.544 1.00 0.00 C ATOM 633 O TRP A 44 8.795 9.100 -3.075 1.00 0.00 O ATOM 634 CB TRP A 44 10.921 7.831 -1.956 1.00 0.00 C ATOM 635 CG TRP A 44 12.126 7.063 -1.504 1.00 0.00 C ATOM 636 CD1 TRP A 44 13.434 7.424 -1.659 1.00 0.00 C ATOM 637 CD2 TRP A 44 12.134 5.803 -0.824 1.00 0.00 C ATOM 638 NE1 TRP A 44 14.255 6.465 -1.116 1.00 0.00 N ATOM 639 CE2 TRP A 44 13.482 5.460 -0.597 1.00 0.00 C ATOM 640 CE3 TRP A 44 11.134 4.932 -0.383 1.00 0.00 C ATOM 641 CZ2 TRP A 44 13.851 4.284 0.050 1.00 0.00 C ATOM 642 CZ3 TRP A 44 11.503 3.765 0.259 1.00 0.00 C ATOM 643 CH2 TRP A 44 12.852 3.450 0.471 1.00 0.00 C ATOM 0 H TRP A 44 11.736 6.898 -4.148 1.00 0.00 H new ATOM 0 HA TRP A 44 9.517 6.261 -2.386 1.00 0.00 H new ATOM 0 HB2 TRP A 44 11.246 8.756 -2.433 1.00 0.00 H new ATOM 0 HB3 TRP A 44 10.330 8.112 -1.084 1.00 0.00 H new ATOM 0 HD1 TRP A 44 13.773 8.330 -2.138 1.00 0.00 H new ATOM 0 HE1 TRP A 44 15.274 6.496 -1.102 1.00 0.00 H new ATOM 0 HE3 TRP A 44 10.092 5.167 -0.541 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 14.890 4.039 0.214 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 10.739 3.084 0.603 1.00 0.00 H new ATOM 0 HH2 TRP A 44 13.108 2.531 0.977 1.00 0.00 H new ATOM 654 N ARG A 45 8.330 7.504 -4.593 1.00 0.00 N ATOM 655 CA ARG A 45 7.309 8.293 -5.271 1.00 0.00 C ATOM 656 C ARG A 45 5.911 7.819 -4.885 1.00 0.00 C ATOM 657 O ARG A 45 5.683 6.626 -4.680 1.00 0.00 O ATOM 658 CB ARG A 45 7.489 8.204 -6.788 1.00 0.00 C ATOM 659 CG ARG A 45 7.210 6.821 -7.354 1.00 0.00 C ATOM 660 CD ARG A 45 7.514 6.757 -8.842 1.00 0.00 C ATOM 661 NE ARG A 45 8.895 6.360 -9.102 1.00 0.00 N ATOM 662 CZ ARG A 45 9.289 5.096 -9.207 1.00 0.00 C ATOM 663 NH1 ARG A 45 8.411 4.111 -9.075 1.00 0.00 N ATOM 664 NH2 ARG A 45 10.564 4.814 -9.445 1.00 0.00 N ATOM 0 H ARG A 45 8.481 6.577 -4.992 1.00 0.00 H new ATOM 0 HA ARG A 45 7.421 9.331 -4.959 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.826 8.924 -7.267 1.00 0.00 H new ATOM 0 HB3 ARG A 45 8.509 8.492 -7.042 1.00 0.00 H new ATOM 0 HG2 ARG A 45 7.813 6.082 -6.826 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.165 6.561 -7.183 1.00 0.00 H new ATOM 0 HD2 ARG A 45 6.837 6.049 -9.320 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.326 7.732 -9.293 1.00 0.00 H new ATOM 0 HE ARG A 45 9.595 7.094 -9.209 1.00 0.00 H new ATOM 0 HH11 ARG A 45 7.430 4.323 -8.892 1.00 0.00 H new ATOM 0 HH12 ARG A 45 8.716 3.141 -9.156 1.00 0.00 H new ATOM 0 HH21 ARG A 45 11.243 5.569 -9.547 1.00 0.00 H new ATOM 0 HH22 ARG A 45 10.865 3.843 -9.525 1.00 0.00 H new ATOM 678 N LEU A 46 4.978 8.760 -4.788 1.00 0.00 N ATOM 679 CA LEU A 46 3.602 8.439 -4.426 1.00 0.00 C ATOM 680 C LEU A 46 2.910 7.669 -5.546 1.00 0.00 C ATOM 681 O LEU A 46 2.459 8.257 -6.530 1.00 0.00 O ATOM 682 CB LEU A 46 2.824 9.719 -4.115 1.00 0.00 C ATOM 683 CG LEU A 46 1.325 9.550 -3.865 1.00 0.00 C ATOM 684 CD1 LEU A 46 1.081 8.877 -2.523 1.00 0.00 C ATOM 685 CD2 LEU A 46 0.619 10.896 -3.926 1.00 0.00 C ATOM 0 H LEU A 46 5.150 9.752 -4.955 1.00 0.00 H new ATOM 0 HA LEU A 46 3.624 7.809 -3.537 1.00 0.00 H new ATOM 0 HB2 LEU A 46 3.268 10.186 -3.236 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.958 10.412 -4.945 1.00 0.00 H new ATOM 0 HG LEU A 46 0.915 8.912 -4.648 1.00 0.00 H new ATOM 0 HD11 LEU A 46 0.009 8.765 -2.362 1.00 0.00 H new ATOM 0 HD12 LEU A 46 1.553 7.895 -2.517 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.506 9.488 -1.727 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -0.447 10.756 -3.746 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.032 11.558 -3.165 1.00 0.00 H new ATOM 0 HD23 LEU A 46 0.765 11.339 -4.911 1.00 0.00 H new ATOM 697 N ILE A 47 2.828 6.352 -5.389 1.00 0.00 N ATOM 698 CA ILE A 47 2.188 5.503 -6.385 1.00 0.00 C ATOM 699 C ILE A 47 0.716 5.280 -6.053 1.00 0.00 C ATOM 700 O ILE A 47 0.381 4.728 -5.004 1.00 0.00 O ATOM 701 CB ILE A 47 2.890 4.137 -6.495 1.00 0.00 C ATOM 702 CG1 ILE A 47 4.357 4.323 -6.889 1.00 0.00 C ATOM 703 CG2 ILE A 47 2.173 3.253 -7.505 1.00 0.00 C ATOM 704 CD1 ILE A 47 5.039 3.038 -7.302 1.00 0.00 C ATOM 0 H ILE A 47 3.197 5.850 -4.581 1.00 0.00 H new ATOM 0 HA ILE A 47 2.268 6.022 -7.340 1.00 0.00 H new ATOM 0 HB ILE A 47 2.854 3.647 -5.522 1.00 0.00 H new ATOM 0 HG12 ILE A 47 4.416 5.037 -7.711 1.00 0.00 H new ATOM 0 HG13 ILE A 47 4.898 4.758 -6.049 1.00 0.00 H new ATOM 0 HG21 ILE A 47 2.681 2.291 -7.572 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.142 3.098 -7.186 1.00 0.00 H new ATOM 0 HG23 ILE A 47 2.181 3.736 -8.482 1.00 0.00 H new ATOM 0 HD11 ILE A 47 6.076 3.245 -7.568 1.00 0.00 H new ATOM 0 HD12 ILE A 47 5.011 2.329 -6.474 1.00 0.00 H new ATOM 0 HD13 ILE A 47 4.522 2.612 -8.162 1.00 0.00 H new ATOM 716 N LEU A 48 -0.160 5.711 -6.955 1.00 0.00 N ATOM 717 CA LEU A 48 -1.597 5.557 -6.760 1.00 0.00 C ATOM 718 C LEU A 48 -2.125 4.349 -7.526 1.00 0.00 C ATOM 719 O LEU A 48 -1.782 4.141 -8.691 1.00 0.00 O ATOM 720 CB LEU A 48 -2.331 6.822 -7.210 1.00 0.00 C ATOM 721 CG LEU A 48 -2.198 8.038 -6.293 1.00 0.00 C ATOM 722 CD1 LEU A 48 -2.857 9.255 -6.922 1.00 0.00 C ATOM 723 CD2 LEU A 48 -2.805 7.746 -4.929 1.00 0.00 C ATOM 0 H LEU A 48 0.100 6.170 -7.828 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.779 5.397 -5.697 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.966 7.097 -8.200 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -3.390 6.585 -7.315 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.138 8.253 -6.158 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.752 10.111 -6.255 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.377 9.477 -7.875 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.915 9.051 -7.087 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.701 8.623 -4.289 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -3.862 7.504 -5.045 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -2.288 6.901 -4.474 1.00 0.00 H new ATOM 735 N CYS A 49 -2.962 3.556 -6.867 1.00 0.00 N ATOM 736 CA CYS A 49 -3.539 2.369 -7.486 1.00 0.00 C ATOM 737 C CYS A 49 -4.047 2.680 -8.891 1.00 0.00 C ATOM 738 O CYS A 49 -4.371 3.825 -9.205 1.00 0.00 O ATOM 739 CB CYS A 49 -4.683 1.825 -6.627 1.00 0.00 C ATOM 740 SG CYS A 49 -5.544 0.394 -7.355 1.00 0.00 S ATOM 0 H CYS A 49 -3.256 3.714 -5.903 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.758 1.613 -7.560 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.287 1.540 -5.652 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -5.406 2.623 -6.457 1.00 0.00 H new ATOM 0 HG CYS A 49 -6.215 -0.226 -6.430 1.00 0.00 H new ATOM 745 N ALA A 50 -4.114 1.653 -9.731 1.00 0.00 N ATOM 746 CA ALA A 50 -4.585 1.815 -11.101 1.00 0.00 C ATOM 747 C ALA A 50 -6.021 1.325 -11.249 1.00 0.00 C ATOM 748 O ALA A 50 -6.858 1.996 -11.855 1.00 0.00 O ATOM 749 CB ALA A 50 -3.670 1.075 -12.065 1.00 0.00 C ATOM 0 H ALA A 50 -3.848 0.699 -9.487 1.00 0.00 H new ATOM 0 HA ALA A 50 -4.565 2.878 -11.343 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -4.034 1.205 -13.084 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.659 1.475 -11.987 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.660 0.014 -11.816 1.00 0.00 H new ATOM 755 N THR A 51 -6.302 0.150 -10.694 1.00 0.00 N ATOM 756 CA THR A 51 -7.636 -0.430 -10.767 1.00 0.00 C ATOM 757 C THR A 51 -8.694 0.560 -10.291 1.00 0.00 C ATOM 758 O THR A 51 -9.514 1.033 -11.078 1.00 0.00 O ATOM 759 CB THR A 51 -7.737 -1.715 -9.923 1.00 0.00 C ATOM 760 OG1 THR A 51 -6.860 -2.717 -10.450 1.00 0.00 O ATOM 761 CG2 THR A 51 -9.164 -2.242 -9.906 1.00 0.00 C ATOM 0 H THR A 51 -5.622 -0.418 -10.189 1.00 0.00 H new ATOM 0 HA THR A 51 -7.816 -0.675 -11.814 1.00 0.00 H new ATOM 0 HB THR A 51 -7.443 -1.475 -8.901 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.929 -3.530 -9.907 1.00 0.00 H new ATOM 0 HG21 THR A 51 -9.210 -3.149 -9.304 1.00 0.00 H new ATOM 0 HG22 THR A 51 -9.825 -1.489 -9.478 1.00 0.00 H new ATOM 0 HG23 THR A 51 -9.481 -2.466 -10.924 1.00 0.00 H new ATOM 769 N CYS A 52 -8.669 0.870 -8.999 1.00 0.00 N ATOM 770 CA CYS A 52 -9.625 1.804 -8.418 1.00 0.00 C ATOM 771 C CYS A 52 -8.991 3.178 -8.219 1.00 0.00 C ATOM 772 O CYS A 52 -9.634 4.206 -8.422 1.00 0.00 O ATOM 773 CB CYS A 52 -10.143 1.271 -7.081 1.00 0.00 C ATOM 774 SG CYS A 52 -8.919 1.329 -5.733 1.00 0.00 S ATOM 0 H CYS A 52 -7.996 0.487 -8.334 1.00 0.00 H new ATOM 0 HA CYS A 52 -10.461 1.906 -9.109 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -11.019 1.849 -6.787 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -10.471 0.240 -7.215 1.00 0.00 H new ATOM 0 HG CYS A 52 -7.745 1.022 -6.199 1.00 0.00 H new ATOM 779 N GLY A 53 -7.722 3.186 -7.819 1.00 0.00 N ATOM 780 CA GLY A 53 -7.022 4.437 -7.599 1.00 0.00 C ATOM 781 C GLY A 53 -7.506 5.163 -6.359 1.00 0.00 C ATOM 782 O GLY A 53 -7.676 6.382 -6.372 1.00 0.00 O ATOM 0 H GLY A 53 -7.167 2.348 -7.644 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -5.954 4.241 -7.507 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -7.154 5.081 -8.468 1.00 0.00 H new ATOM 786 N SER A 54 -7.731 4.412 -5.286 1.00 0.00 N ATOM 787 CA SER A 54 -8.204 4.990 -4.033 1.00 0.00 C ATOM 788 C SER A 54 -7.163 4.825 -2.931 1.00 0.00 C ATOM 789 O SER A 54 -7.474 4.939 -1.745 1.00 0.00 O ATOM 790 CB SER A 54 -9.520 4.334 -3.610 1.00 0.00 C ATOM 791 OG SER A 54 -10.103 5.021 -2.516 1.00 0.00 O ATOM 0 H SER A 54 -7.593 3.402 -5.259 1.00 0.00 H new ATOM 0 HA SER A 54 -8.372 6.055 -4.193 1.00 0.00 H new ATOM 0 HB2 SER A 54 -10.214 4.327 -4.451 1.00 0.00 H new ATOM 0 HB3 SER A 54 -9.340 3.294 -3.337 1.00 0.00 H new ATOM 0 HG SER A 54 -9.418 5.195 -1.837 1.00 0.00 H new ATOM 797 N HIS A 55 -5.924 4.557 -3.331 1.00 0.00 N ATOM 798 CA HIS A 55 -4.834 4.377 -2.378 1.00 0.00 C ATOM 799 C HIS A 55 -3.535 4.964 -2.920 1.00 0.00 C ATOM 800 O HIS A 55 -3.341 5.054 -4.132 1.00 0.00 O ATOM 801 CB HIS A 55 -4.644 2.893 -2.063 1.00 0.00 C ATOM 802 CG HIS A 55 -5.649 2.353 -1.093 1.00 0.00 C ATOM 803 ND1 HIS A 55 -5.363 2.119 0.236 1.00 0.00 N ATOM 804 CD2 HIS A 55 -6.945 2.001 -1.265 1.00 0.00 C ATOM 805 CE1 HIS A 55 -6.439 1.646 0.839 1.00 0.00 C ATOM 806 NE2 HIS A 55 -7.413 1.566 -0.049 1.00 0.00 N ATOM 0 H HIS A 55 -5.650 4.460 -4.309 1.00 0.00 H new ATOM 0 HA HIS A 55 -5.096 4.905 -1.461 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -4.703 2.323 -2.990 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -3.643 2.741 -1.659 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -7.506 2.053 -2.186 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -6.510 1.371 1.881 1.00 0.00 H new ATOM 0 HE2 HIS A 55 -8.360 1.235 0.138 1.00 0.00 H new ATOM 815 N GLY A 56 -2.648 5.365 -2.014 1.00 0.00 N ATOM 816 CA GLY A 56 -1.379 5.940 -2.421 1.00 0.00 C ATOM 817 C GLY A 56 -0.258 5.611 -1.456 1.00 0.00 C ATOM 818 O GLY A 56 -0.336 5.928 -0.269 1.00 0.00 O ATOM 0 H GLY A 56 -2.786 5.302 -1.005 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -1.119 5.573 -3.414 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -1.482 7.022 -2.498 1.00 0.00 H new ATOM 822 N THR A 57 0.790 4.970 -1.966 1.00 0.00 N ATOM 823 CA THR A 57 1.931 4.595 -1.141 1.00 0.00 C ATOM 824 C THR A 57 3.223 4.605 -1.951 1.00 0.00 C ATOM 825 O THR A 57 3.197 4.720 -3.177 1.00 0.00 O ATOM 826 CB THR A 57 1.740 3.199 -0.519 1.00 0.00 C ATOM 827 OG1 THR A 57 2.757 2.955 0.460 1.00 0.00 O ATOM 828 CG2 THR A 57 1.790 2.118 -1.589 1.00 0.00 C ATOM 0 H THR A 57 0.871 4.700 -2.946 1.00 0.00 H new ATOM 0 HA THR A 57 2.000 5.334 -0.343 1.00 0.00 H new ATOM 0 HB THR A 57 0.761 3.170 -0.041 1.00 0.00 H new ATOM 0 HG1 THR A 57 2.487 3.346 1.317 1.00 0.00 H new ATOM 0 HG21 THR A 57 1.653 1.141 -1.126 1.00 0.00 H new ATOM 0 HG22 THR A 57 0.997 2.289 -2.317 1.00 0.00 H new ATOM 0 HG23 THR A 57 2.756 2.148 -2.092 1.00 0.00 H new ATOM 836 N HIS A 58 4.351 4.483 -1.259 1.00 0.00 N ATOM 837 CA HIS A 58 5.654 4.477 -1.916 1.00 0.00 C ATOM 838 C HIS A 58 5.799 3.259 -2.822 1.00 0.00 C ATOM 839 O HIS A 58 4.920 2.398 -2.867 1.00 0.00 O ATOM 840 CB HIS A 58 6.773 4.490 -0.875 1.00 0.00 C ATOM 841 CG HIS A 58 6.538 5.455 0.246 1.00 0.00 C ATOM 842 ND1 HIS A 58 5.709 5.181 1.314 1.00 0.00 N ATOM 843 CD2 HIS A 58 7.030 6.698 0.462 1.00 0.00 C ATOM 844 CE1 HIS A 58 5.700 6.214 2.137 1.00 0.00 C ATOM 845 NE2 HIS A 58 6.494 7.148 1.644 1.00 0.00 N ATOM 0 H HIS A 58 4.390 4.387 -0.244 1.00 0.00 H new ATOM 0 HA HIS A 58 5.729 5.375 -2.530 1.00 0.00 H new ATOM 0 HB2 HIS A 58 6.886 3.487 -0.463 1.00 0.00 H new ATOM 0 HB3 HIS A 58 7.713 4.740 -1.367 1.00 0.00 H new ATOM 0 HD2 HIS A 58 7.716 7.235 -0.176 1.00 0.00 H new ATOM 0 HE1 HIS A 58 5.139 6.283 3.057 1.00 0.00 H new ATOM 0 HE2 HIS A 58 6.679 8.055 2.072 1.00 0.00 H new ATOM 853 N ARG A 59 6.914 3.193 -3.543 1.00 0.00 N ATOM 854 CA ARG A 59 7.174 2.081 -4.450 1.00 0.00 C ATOM 855 C ARG A 59 7.729 0.880 -3.691 1.00 0.00 C ATOM 856 O ARG A 59 7.061 -0.146 -3.558 1.00 0.00 O ATOM 857 CB ARG A 59 8.155 2.506 -5.543 1.00 0.00 C ATOM 858 CG ARG A 59 8.209 1.544 -6.719 1.00 0.00 C ATOM 859 CD ARG A 59 9.205 0.422 -6.476 1.00 0.00 C ATOM 860 NE ARG A 59 10.542 0.762 -6.957 1.00 0.00 N ATOM 861 CZ ARG A 59 11.639 0.097 -6.611 1.00 0.00 C ATOM 862 NH1 ARG A 59 11.558 -0.939 -5.787 1.00 0.00 N ATOM 863 NH2 ARG A 59 12.819 0.467 -7.090 1.00 0.00 N ATOM 0 H ARG A 59 7.652 3.897 -3.517 1.00 0.00 H new ATOM 0 HA ARG A 59 6.230 1.792 -4.912 1.00 0.00 H new ATOM 0 HB2 ARG A 59 7.876 3.495 -5.906 1.00 0.00 H new ATOM 0 HB3 ARG A 59 9.152 2.595 -5.111 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.219 1.122 -6.891 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.485 2.088 -7.623 1.00 0.00 H new ATOM 0 HD2 ARG A 59 9.249 0.201 -5.410 1.00 0.00 H new ATOM 0 HD3 ARG A 59 8.860 -0.483 -6.975 1.00 0.00 H new ATOM 0 HE ARG A 59 10.639 1.553 -7.593 1.00 0.00 H new ATOM 0 HH11 ARG A 59 10.652 -1.227 -5.417 1.00 0.00 H new ATOM 0 HH12 ARG A 59 12.402 -1.448 -5.523 1.00 0.00 H new ATOM 0 HH21 ARG A 59 12.885 1.263 -7.725 1.00 0.00 H new ATOM 0 HH22 ARG A 59 13.661 -0.044 -6.824 1.00 0.00 H new ATOM 877 N ASP A 60 8.955 1.014 -3.196 1.00 0.00 N ATOM 878 CA ASP A 60 9.600 -0.060 -2.450 1.00 0.00 C ATOM 879 C ASP A 60 8.769 -0.452 -1.233 1.00 0.00 C ATOM 880 O ASP A 60 8.799 -1.602 -0.792 1.00 0.00 O ATOM 881 CB ASP A 60 11.002 0.367 -2.010 1.00 0.00 C ATOM 882 CG ASP A 60 11.932 -0.814 -1.814 1.00 0.00 C ATOM 883 OD1 ASP A 60 11.430 -1.952 -1.695 1.00 0.00 O ATOM 884 OD2 ASP A 60 13.162 -0.601 -1.782 1.00 0.00 O ATOM 0 H ASP A 60 9.522 1.856 -3.298 1.00 0.00 H new ATOM 0 HA ASP A 60 9.681 -0.927 -3.106 1.00 0.00 H new ATOM 0 HB2 ASP A 60 11.425 1.039 -2.757 1.00 0.00 H new ATOM 0 HB3 ASP A 60 10.932 0.929 -1.079 1.00 0.00 H new ATOM 889 N CYS A 61 8.028 0.510 -0.694 1.00 0.00 N ATOM 890 CA CYS A 61 7.189 0.267 0.473 1.00 0.00 C ATOM 891 C CYS A 61 6.131 -0.791 0.172 1.00 0.00 C ATOM 892 O CYS A 61 5.806 -1.619 1.023 1.00 0.00 O ATOM 893 CB CYS A 61 6.515 1.564 0.922 1.00 0.00 C ATOM 894 SG CYS A 61 5.547 1.407 2.458 1.00 0.00 S ATOM 0 H CYS A 61 7.992 1.466 -1.047 1.00 0.00 H new ATOM 0 HA CYS A 61 7.827 -0.100 1.277 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.280 2.328 1.064 1.00 0.00 H new ATOM 0 HB3 CYS A 61 5.858 1.914 0.126 1.00 0.00 H new ATOM 0 HG CYS A 61 5.604 0.180 2.883 1.00 0.00 H new ATOM 899 N SER A 62 5.598 -0.757 -1.045 1.00 0.00 N ATOM 900 CA SER A 62 4.574 -1.710 -1.459 1.00 0.00 C ATOM 901 C SER A 62 5.207 -3.017 -1.926 1.00 0.00 C ATOM 902 O SER A 62 4.604 -3.773 -2.689 1.00 0.00 O ATOM 903 CB SER A 62 3.717 -1.116 -2.577 1.00 0.00 C ATOM 904 OG SER A 62 2.660 -1.992 -2.930 1.00 0.00 O ATOM 0 H SER A 62 5.858 -0.080 -1.762 1.00 0.00 H new ATOM 0 HA SER A 62 3.939 -1.921 -0.599 1.00 0.00 H new ATOM 0 HB2 SER A 62 3.308 -0.158 -2.256 1.00 0.00 H new ATOM 0 HB3 SER A 62 4.338 -0.920 -3.451 1.00 0.00 H new ATOM 0 HG SER A 62 2.970 -2.920 -2.870 1.00 0.00 H new ATOM 910 N SER A 63 6.425 -3.277 -1.464 1.00 0.00 N ATOM 911 CA SER A 63 7.142 -4.490 -1.837 1.00 0.00 C ATOM 912 C SER A 63 6.962 -4.793 -3.322 1.00 0.00 C ATOM 913 O SER A 63 6.742 -5.940 -3.711 1.00 0.00 O ATOM 914 CB SER A 63 6.653 -5.674 -1.001 1.00 0.00 C ATOM 915 OG SER A 63 7.687 -6.624 -0.808 1.00 0.00 O ATOM 0 H SER A 63 6.937 -2.663 -0.830 1.00 0.00 H new ATOM 0 HA SER A 63 8.202 -4.330 -1.642 1.00 0.00 H new ATOM 0 HB2 SER A 63 6.297 -5.318 -0.034 1.00 0.00 H new ATOM 0 HB3 SER A 63 5.807 -6.149 -1.497 1.00 0.00 H new ATOM 0 HG SER A 63 7.349 -7.370 -0.270 1.00 0.00 H new ATOM 921 N LEU A 64 7.057 -3.755 -4.146 1.00 0.00 N ATOM 922 CA LEU A 64 6.904 -3.908 -5.589 1.00 0.00 C ATOM 923 C LEU A 64 8.251 -4.177 -6.253 1.00 0.00 C ATOM 924 O LEU A 64 9.275 -4.293 -5.579 1.00 0.00 O ATOM 925 CB LEU A 64 6.268 -2.654 -6.190 1.00 0.00 C ATOM 926 CG LEU A 64 4.844 -2.338 -5.731 1.00 0.00 C ATOM 927 CD1 LEU A 64 4.484 -0.898 -6.060 1.00 0.00 C ATOM 928 CD2 LEU A 64 3.852 -3.298 -6.372 1.00 0.00 C ATOM 0 H LEU A 64 7.239 -2.799 -3.840 1.00 0.00 H new ATOM 0 HA LEU A 64 6.252 -4.762 -5.772 1.00 0.00 H new ATOM 0 HB2 LEU A 64 6.903 -1.800 -5.953 1.00 0.00 H new ATOM 0 HB3 LEU A 64 6.264 -2.757 -7.275 1.00 0.00 H new ATOM 0 HG LEU A 64 4.795 -2.465 -4.649 1.00 0.00 H new ATOM 0 HD11 LEU A 64 3.467 -0.692 -5.726 1.00 0.00 H new ATOM 0 HD12 LEU A 64 5.176 -0.225 -5.553 1.00 0.00 H new ATOM 0 HD13 LEU A 64 4.550 -0.743 -7.137 1.00 0.00 H new ATOM 0 HD21 LEU A 64 2.844 -3.059 -6.034 1.00 0.00 H new ATOM 0 HD22 LEU A 64 3.903 -3.204 -7.457 1.00 0.00 H new ATOM 0 HD23 LEU A 64 4.098 -4.320 -6.085 1.00 0.00 H new ATOM 940 N ARG A 65 8.242 -4.272 -7.579 1.00 0.00 N ATOM 941 CA ARG A 65 9.463 -4.526 -8.334 1.00 0.00 C ATOM 942 C ARG A 65 10.031 -3.229 -8.901 1.00 0.00 C ATOM 943 O ARG A 65 9.345 -2.210 -8.995 1.00 0.00 O ATOM 944 CB ARG A 65 9.190 -5.515 -9.469 1.00 0.00 C ATOM 945 CG ARG A 65 9.425 -6.966 -9.083 1.00 0.00 C ATOM 946 CD ARG A 65 9.410 -7.876 -10.301 1.00 0.00 C ATOM 947 NE ARG A 65 9.011 -9.239 -9.961 1.00 0.00 N ATOM 948 CZ ARG A 65 8.909 -10.219 -10.852 1.00 0.00 C ATOM 949 NH1 ARG A 65 9.175 -9.987 -12.130 1.00 0.00 N ATOM 950 NH2 ARG A 65 8.540 -11.433 -10.465 1.00 0.00 N ATOM 0 H ARG A 65 7.403 -4.177 -8.152 1.00 0.00 H new ATOM 0 HA ARG A 65 10.198 -4.958 -7.654 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.158 -5.399 -9.800 1.00 0.00 H new ATOM 0 HB3 ARG A 65 9.827 -5.266 -10.318 1.00 0.00 H new ATOM 0 HG2 ARG A 65 10.383 -7.057 -8.571 1.00 0.00 H new ATOM 0 HG3 ARG A 65 8.656 -7.285 -8.379 1.00 0.00 H new ATOM 0 HD2 ARG A 65 8.724 -7.473 -11.046 1.00 0.00 H new ATOM 0 HD3 ARG A 65 10.401 -7.891 -10.755 1.00 0.00 H new ATOM 0 HE ARG A 65 8.799 -9.450 -8.986 1.00 0.00 H new ATOM 0 HH11 ARG A 65 9.459 -9.055 -12.431 1.00 0.00 H new ATOM 0 HH12 ARG A 65 9.096 -10.741 -12.812 1.00 0.00 H new ATOM 0 HH21 ARG A 65 8.334 -11.615 -9.483 1.00 0.00 H new ATOM 0 HH22 ARG A 65 8.462 -12.185 -11.150 1.00 0.00 H new ATOM 964 N PRO A 66 11.315 -3.264 -9.288 1.00 0.00 N ATOM 965 CA PRO A 66 12.004 -2.099 -9.853 1.00 0.00 C ATOM 966 C PRO A 66 11.492 -1.741 -11.244 1.00 0.00 C ATOM 967 O PRO A 66 11.596 -2.535 -12.177 1.00 0.00 O ATOM 968 CB PRO A 66 13.465 -2.550 -9.920 1.00 0.00 C ATOM 969 CG PRO A 66 13.400 -4.036 -10.005 1.00 0.00 C ATOM 970 CD PRO A 66 12.193 -4.443 -9.206 1.00 0.00 C ATOM 0 HA PRO A 66 11.847 -1.202 -9.254 1.00 0.00 H new ATOM 0 HB2 PRO A 66 13.971 -2.126 -10.787 1.00 0.00 H new ATOM 0 HB3 PRO A 66 14.019 -2.228 -9.039 1.00 0.00 H new ATOM 0 HG2 PRO A 66 13.312 -4.364 -11.041 1.00 0.00 H new ATOM 0 HG3 PRO A 66 14.306 -4.490 -9.603 1.00 0.00 H new ATOM 0 HD2 PRO A 66 11.715 -5.329 -9.623 1.00 0.00 H new ATOM 0 HD3 PRO A 66 12.455 -4.678 -8.174 1.00 0.00 H new ATOM 978 N ASN A 67 10.940 -0.539 -11.375 1.00 0.00 N ATOM 979 CA ASN A 67 10.411 -0.076 -12.653 1.00 0.00 C ATOM 980 C ASN A 67 9.096 -0.774 -12.983 1.00 0.00 C ATOM 981 O ASN A 67 8.796 -1.036 -14.148 1.00 0.00 O ATOM 982 CB ASN A 67 11.428 -0.324 -13.769 1.00 0.00 C ATOM 983 CG ASN A 67 11.150 0.515 -15.001 1.00 0.00 C ATOM 984 OD1 ASN A 67 10.956 -0.015 -16.095 1.00 0.00 O ATOM 985 ND2 ASN A 67 11.131 1.831 -14.828 1.00 0.00 N ATOM 0 H ASN A 67 10.847 0.132 -10.612 1.00 0.00 H new ATOM 0 HA ASN A 67 10.223 0.995 -12.574 1.00 0.00 H new ATOM 0 HB2 ASN A 67 12.429 -0.102 -13.400 1.00 0.00 H new ATOM 0 HB3 ASN A 67 11.415 -1.379 -14.041 1.00 0.00 H new ATOM 0 HD21 ASN A 67 10.950 2.447 -15.621 1.00 0.00 H new ATOM 0 HD22 ASN A 67 11.297 2.226 -13.902 1.00 0.00 H new ATOM 992 N SER A 68 8.315 -1.073 -11.950 1.00 0.00 N ATOM 993 CA SER A 68 7.033 -1.744 -12.129 1.00 0.00 C ATOM 994 C SER A 68 6.082 -0.886 -12.959 1.00 0.00 C ATOM 995 O SER A 68 6.087 0.341 -12.860 1.00 0.00 O ATOM 996 CB SER A 68 6.402 -2.057 -10.771 1.00 0.00 C ATOM 997 OG SER A 68 5.546 -3.183 -10.853 1.00 0.00 O ATOM 0 H SER A 68 8.548 -0.861 -10.980 1.00 0.00 H new ATOM 0 HA SER A 68 7.211 -2.678 -12.662 1.00 0.00 H new ATOM 0 HB2 SER A 68 7.186 -2.245 -10.037 1.00 0.00 H new ATOM 0 HB3 SER A 68 5.838 -1.192 -10.421 1.00 0.00 H new ATOM 0 HG SER A 68 5.157 -3.363 -9.972 1.00 0.00 H new ATOM 1003 N LYS A 69 5.266 -1.542 -13.778 1.00 0.00 N ATOM 1004 CA LYS A 69 4.308 -0.842 -14.625 1.00 0.00 C ATOM 1005 C LYS A 69 3.249 -0.139 -13.783 1.00 0.00 C ATOM 1006 O LYS A 69 3.235 1.088 -13.682 1.00 0.00 O ATOM 1007 CB LYS A 69 3.639 -1.822 -15.591 1.00 0.00 C ATOM 1008 CG LYS A 69 2.632 -1.169 -16.521 1.00 0.00 C ATOM 1009 CD LYS A 69 2.171 -2.127 -17.606 1.00 0.00 C ATOM 1010 CE LYS A 69 1.289 -3.229 -17.039 1.00 0.00 C ATOM 1011 NZ LYS A 69 1.109 -4.348 -18.005 1.00 0.00 N ATOM 0 H LYS A 69 5.249 -2.557 -13.873 1.00 0.00 H new ATOM 0 HA LYS A 69 4.850 -0.089 -15.198 1.00 0.00 H new ATOM 0 HB2 LYS A 69 4.408 -2.312 -16.188 1.00 0.00 H new ATOM 0 HB3 LYS A 69 3.138 -2.601 -15.016 1.00 0.00 H new ATOM 0 HG2 LYS A 69 1.771 -0.829 -15.945 1.00 0.00 H new ATOM 0 HG3 LYS A 69 3.078 -0.286 -16.979 1.00 0.00 H new ATOM 0 HD2 LYS A 69 1.621 -1.576 -18.369 1.00 0.00 H new ATOM 0 HD3 LYS A 69 3.039 -2.570 -18.095 1.00 0.00 H new ATOM 0 HE2 LYS A 69 1.732 -3.611 -16.119 1.00 0.00 H new ATOM 0 HE3 LYS A 69 0.315 -2.816 -16.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 0.502 -5.078 -17.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 0.663 -3.989 -18.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 2.036 -4.759 -18.236 1.00 0.00 H new ATOM 1025 N LYS A 70 2.364 -0.923 -13.178 1.00 0.00 N ATOM 1026 CA LYS A 70 1.302 -0.377 -12.341 1.00 0.00 C ATOM 1027 C LYS A 70 1.194 -1.145 -11.028 1.00 0.00 C ATOM 1028 O LYS A 70 1.668 -2.276 -10.919 1.00 0.00 O ATOM 1029 CB LYS A 70 -0.036 -0.425 -13.083 1.00 0.00 C ATOM 1030 CG LYS A 70 -0.406 -1.811 -13.582 1.00 0.00 C ATOM 1031 CD LYS A 70 -1.879 -1.899 -13.944 1.00 0.00 C ATOM 1032 CE LYS A 70 -2.724 -2.305 -12.746 1.00 0.00 C ATOM 1033 NZ LYS A 70 -2.668 -3.773 -12.500 1.00 0.00 N ATOM 0 H LYS A 70 2.361 -1.940 -13.252 1.00 0.00 H new ATOM 0 HA LYS A 70 1.549 0.660 -12.115 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -0.823 -0.065 -12.420 1.00 0.00 H new ATOM 0 HB3 LYS A 70 0.004 0.259 -13.931 1.00 0.00 H new ATOM 0 HG2 LYS A 70 0.199 -2.058 -14.454 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -0.175 -2.549 -12.814 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -2.220 -0.935 -14.321 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -2.015 -2.622 -14.748 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -2.376 -1.775 -11.860 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -3.758 -2.004 -12.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -3.633 -4.143 -12.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -2.212 -4.243 -13.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -2.120 -3.960 -11.636 1.00 0.00 H new ATOM 1047 N TRP A 71 0.569 -0.524 -10.034 1.00 0.00 N ATOM 1048 CA TRP A 71 0.398 -1.151 -8.728 1.00 0.00 C ATOM 1049 C TRP A 71 -1.072 -1.179 -8.326 1.00 0.00 C ATOM 1050 O TRP A 71 -1.847 -0.304 -8.711 1.00 0.00 O ATOM 1051 CB TRP A 71 1.214 -0.405 -7.672 1.00 0.00 C ATOM 1052 CG TRP A 71 0.654 -0.535 -6.287 1.00 0.00 C ATOM 1053 CD1 TRP A 71 0.735 -1.626 -5.470 1.00 0.00 C ATOM 1054 CD2 TRP A 71 -0.074 0.461 -5.560 1.00 0.00 C ATOM 1055 NE1 TRP A 71 0.100 -1.369 -4.279 1.00 0.00 N ATOM 1056 CE2 TRP A 71 -0.403 -0.095 -4.308 1.00 0.00 C ATOM 1057 CE3 TRP A 71 -0.477 1.768 -5.844 1.00 0.00 C ATOM 1058 CZ2 TRP A 71 -1.117 0.612 -3.345 1.00 0.00 C ATOM 1059 CZ3 TRP A 71 -1.187 2.468 -4.887 1.00 0.00 C ATOM 1060 CH2 TRP A 71 -1.500 1.890 -3.649 1.00 0.00 C ATOM 0 H TRP A 71 0.172 0.413 -10.107 1.00 0.00 H new ATOM 0 HA TRP A 71 0.756 -2.178 -8.796 1.00 0.00 H new ATOM 0 HB2 TRP A 71 2.236 -0.783 -7.680 1.00 0.00 H new ATOM 0 HB3 TRP A 71 1.262 0.651 -7.939 1.00 0.00 H new ATOM 0 HD1 TRP A 71 1.226 -2.554 -5.723 1.00 0.00 H new ATOM 0 HE1 TRP A 71 0.017 -2.021 -3.499 1.00 0.00 H new ATOM 0 HE3 TRP A 71 -0.238 2.223 -6.794 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 -1.360 0.168 -2.391 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 -1.506 3.478 -5.097 1.00 0.00 H new ATOM 0 HH2 TRP A 71 -2.054 2.464 -2.921 1.00 0.00 H new ATOM 1071 N GLU A 72 -1.450 -2.191 -7.550 1.00 0.00 N ATOM 1072 CA GLU A 72 -2.828 -2.332 -7.097 1.00 0.00 C ATOM 1073 C GLU A 72 -2.910 -2.267 -5.575 1.00 0.00 C ATOM 1074 O GLU A 72 -2.048 -2.796 -4.872 1.00 0.00 O ATOM 1075 CB GLU A 72 -3.419 -3.652 -7.595 1.00 0.00 C ATOM 1076 CG GLU A 72 -3.705 -3.668 -9.087 1.00 0.00 C ATOM 1077 CD GLU A 72 -3.585 -5.054 -9.690 1.00 0.00 C ATOM 1078 OE1 GLU A 72 -2.446 -5.478 -9.978 1.00 0.00 O ATOM 1079 OE2 GLU A 72 -4.629 -5.714 -9.874 1.00 0.00 O ATOM 0 H GLU A 72 -0.821 -2.924 -7.223 1.00 0.00 H new ATOM 0 HA GLU A 72 -3.406 -1.505 -7.510 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -2.729 -4.462 -7.358 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -4.344 -3.853 -7.054 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -4.710 -3.285 -9.264 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -3.013 -2.995 -9.593 1.00 0.00 H new ATOM 1086 N CYS A 73 -3.953 -1.614 -5.072 1.00 0.00 N ATOM 1087 CA CYS A 73 -4.149 -1.478 -3.634 1.00 0.00 C ATOM 1088 C CYS A 73 -4.694 -2.771 -3.034 1.00 0.00 C ATOM 1089 O CYS A 73 -5.164 -3.651 -3.754 1.00 0.00 O ATOM 1090 CB CYS A 73 -5.104 -0.321 -3.335 1.00 0.00 C ATOM 1091 SG CYS A 73 -6.847 -0.675 -3.732 1.00 0.00 S ATOM 0 H CYS A 73 -4.675 -1.171 -5.640 1.00 0.00 H new ATOM 0 HA CYS A 73 -3.181 -1.267 -3.179 1.00 0.00 H new ATOM 0 HB2 CYS A 73 -5.028 -0.065 -2.278 1.00 0.00 H new ATOM 0 HB3 CYS A 73 -4.784 0.555 -3.899 1.00 0.00 H new ATOM 0 HG CYS A 73 -7.325 0.278 -4.475 1.00 0.00 H new ATOM 1096 N ASN A 74 -4.628 -2.877 -1.711 1.00 0.00 N ATOM 1097 CA ASN A 74 -5.115 -4.062 -1.014 1.00 0.00 C ATOM 1098 C ASN A 74 -6.546 -4.388 -1.430 1.00 0.00 C ATOM 1099 O ASN A 74 -6.826 -5.482 -1.918 1.00 0.00 O ATOM 1100 CB ASN A 74 -5.047 -3.852 0.500 1.00 0.00 C ATOM 1101 CG ASN A 74 -5.652 -5.009 1.272 1.00 0.00 C ATOM 1102 OD1 ASN A 74 -5.796 -6.113 0.746 1.00 0.00 O ATOM 1103 ND2 ASN A 74 -6.011 -4.761 2.526 1.00 0.00 N ATOM 0 H ASN A 74 -4.242 -2.157 -1.100 1.00 0.00 H new ATOM 0 HA ASN A 74 -4.476 -4.902 -1.287 1.00 0.00 H new ATOM 0 HB2 ASN A 74 -4.007 -3.723 0.800 1.00 0.00 H new ATOM 0 HB3 ASN A 74 -5.570 -2.932 0.760 1.00 0.00 H new ATOM 0 HD21 ASN A 74 -6.424 -5.501 3.094 1.00 0.00 H new ATOM 0 HD22 ASN A 74 -5.873 -3.831 2.921 1.00 0.00 H new ATOM 1110 N GLU A 75 -7.447 -3.430 -1.232 1.00 0.00 N ATOM 1111 CA GLU A 75 -8.849 -3.616 -1.587 1.00 0.00 C ATOM 1112 C GLU A 75 -8.981 -4.387 -2.897 1.00 0.00 C ATOM 1113 O GLU A 75 -9.808 -5.292 -3.017 1.00 0.00 O ATOM 1114 CB GLU A 75 -9.552 -2.262 -1.706 1.00 0.00 C ATOM 1115 CG GLU A 75 -11.062 -2.370 -1.838 1.00 0.00 C ATOM 1116 CD GLU A 75 -11.682 -3.232 -0.756 1.00 0.00 C ATOM 1117 OE1 GLU A 75 -11.626 -4.473 -0.881 1.00 0.00 O ATOM 1118 OE2 GLU A 75 -12.222 -2.665 0.217 1.00 0.00 O ATOM 0 H GLU A 75 -7.231 -2.519 -0.828 1.00 0.00 H new ATOM 0 HA GLU A 75 -9.324 -4.195 -0.795 1.00 0.00 H new ATOM 0 HB2 GLU A 75 -9.314 -1.660 -0.829 1.00 0.00 H new ATOM 0 HB3 GLU A 75 -9.157 -1.732 -2.573 1.00 0.00 H new ATOM 0 HG2 GLU A 75 -11.499 -1.372 -1.797 1.00 0.00 H new ATOM 0 HG3 GLU A 75 -11.309 -2.786 -2.815 1.00 0.00 H new ATOM 1125 N CYS A 76 -8.161 -4.022 -3.877 1.00 0.00 N ATOM 1126 CA CYS A 76 -8.185 -4.678 -5.179 1.00 0.00 C ATOM 1127 C CYS A 76 -7.499 -6.039 -5.116 1.00 0.00 C ATOM 1128 O CYS A 76 -8.061 -7.050 -5.540 1.00 0.00 O ATOM 1129 CB CYS A 76 -7.502 -3.798 -6.228 1.00 0.00 C ATOM 1130 SG CYS A 76 -8.420 -2.278 -6.636 1.00 0.00 S ATOM 0 H CYS A 76 -7.471 -3.275 -3.794 1.00 0.00 H new ATOM 0 HA CYS A 76 -9.226 -4.830 -5.463 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -6.510 -3.525 -5.867 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -7.361 -4.380 -7.139 1.00 0.00 H new ATOM 0 HG CYS A 76 -8.117 -1.346 -5.782 1.00 0.00 H new ATOM 1135 N LEU A 77 -6.282 -6.058 -4.584 1.00 0.00 N ATOM 1136 CA LEU A 77 -5.518 -7.295 -4.464 1.00 0.00 C ATOM 1137 C LEU A 77 -6.382 -8.415 -3.892 1.00 0.00 C ATOM 1138 O LEU A 77 -7.321 -8.181 -3.132 1.00 0.00 O ATOM 1139 CB LEU A 77 -4.292 -7.077 -3.575 1.00 0.00 C ATOM 1140 CG LEU A 77 -3.163 -6.243 -4.182 1.00 0.00 C ATOM 1141 CD1 LEU A 77 -2.094 -5.954 -3.141 1.00 0.00 C ATOM 1142 CD2 LEU A 77 -2.561 -6.957 -5.384 1.00 0.00 C ATOM 0 H LEU A 77 -5.803 -5.231 -4.229 1.00 0.00 H new ATOM 0 HA LEU A 77 -5.189 -7.588 -5.461 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -4.618 -6.595 -2.653 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -3.889 -8.052 -3.300 1.00 0.00 H new ATOM 0 HG LEU A 77 -3.578 -5.293 -4.519 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -1.299 -5.360 -3.591 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -2.534 -5.402 -2.311 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -1.681 -6.893 -2.773 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -1.759 -6.350 -5.804 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -2.160 -7.921 -5.071 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -3.332 -7.112 -6.139 1.00 0.00 H new