USER MOD reduce.3.24.130724 H: found=0, std=0, add=446, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 434 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 43 HIS : no HD1:sc= 0 X(o=0.84,f=0.82) USER MOD Set 1.2: A 57 SER OG : rot -73:sc= 0.838 USER MOD Set 2.1: A 45 CYS SG : rot 140:sc= 1.1 USER MOD Set 2.2: A 47 ASN : amide:sc= -0.531 K(o=1.7,f=0.063) USER MOD Set 2.3: A 48 CYS SG : rot -57:sc= 0.907 USER MOD Set 2.4: A 73 CYS SG : rot -126:sc= 0.28 USER MOD Set 2.5: A 76 CYS SG : rot 152:sc= -0.0741 USER MOD Set 3.1: A 29 CYS SG : rot -160:sc= 0.37 USER MOD Set 3.2: A 32 CYS SG : rot -134:sc= -0.197 USER MOD Set 3.3: A 53 CYS SG : rot 179:sc= 0.558 USER MOD Set 3.4: A 55 THR OG1 : rot 180:sc= 0.0761 USER MOD Set 3.5: A 56 CYS SG : rot 85:sc= 0.534 USER MOD Set 4.1: A 27 THR OG1 : rot 180:sc= 0.0367 USER MOD Set 4.2: A 28 HIS : no HD1:sc= -1.44 K(o=-1.4,f=-4.3!) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 HIS : no HD1:sc= -0.602 X(o=-0.6,f=-0.68) USER MOD Single : A 50 HIS : no HD1:sc= -0.0198 X(o=-0.02,f=0) USER MOD Single : A 54 ASN : amide:sc=-0.00351 K(o=-0.0035,f=-1.9!) USER MOD Single : A 58 SER OG : rot 180:sc= 0.0245 USER MOD Single : A 59 ASN : amide:sc= -0.285 K(o=-0.28,f=-1.5!) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 77 HIS : no HD1:sc= -5.01! K(o=-5!,f=-2.8) USER MOD Single : A 78 THR OG1 : rot 79:sc= 0.199 USER MOD Single : A 82 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 358 N ALA A 26 1.647 12.885 10.070 1.00 0.00 N ATOM 359 CA ALA A 26 2.132 11.597 9.590 1.00 0.00 C ATOM 360 C ALA A 26 3.586 11.691 9.141 1.00 0.00 C ATOM 361 O ALA A 26 3.874 12.078 8.008 1.00 0.00 O ATOM 362 CB ALA A 26 1.257 11.095 8.451 1.00 0.00 C ATOM 0 HA ALA A 26 2.079 10.886 10.415 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.631 10.132 8.102 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.232 10.980 8.803 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.281 11.812 7.631 1.00 0.00 H new ATOM 368 N THR A 27 4.502 11.334 10.036 1.00 0.00 N ATOM 369 CA THR A 27 5.927 11.380 9.733 1.00 0.00 C ATOM 370 C THR A 27 6.436 10.018 9.276 1.00 0.00 C ATOM 371 O THR A 27 7.264 9.925 8.369 1.00 0.00 O ATOM 372 CB THR A 27 6.747 11.839 10.953 1.00 0.00 C ATOM 373 OG1 THR A 27 6.130 11.376 12.160 1.00 0.00 O ATOM 374 CG2 THR A 27 6.865 13.355 10.987 1.00 0.00 C ATOM 0 H THR A 27 4.282 11.009 10.978 1.00 0.00 H new ATOM 0 HA THR A 27 6.055 12.102 8.927 1.00 0.00 H new ATOM 0 HB THR A 27 7.748 11.415 10.871 1.00 0.00 H new ATOM 0 HG1 THR A 27 6.658 11.670 12.931 1.00 0.00 H new ATOM 0 HG21 THR A 27 7.448 13.655 11.857 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.361 13.702 10.081 1.00 0.00 H new ATOM 0 HG23 THR A 27 5.870 13.796 11.047 1.00 0.00 H new ATOM 382 N HIS A 28 5.934 8.961 9.908 1.00 0.00 N ATOM 383 CA HIS A 28 6.338 7.602 9.565 1.00 0.00 C ATOM 384 C HIS A 28 5.118 6.709 9.357 1.00 0.00 C ATOM 385 O HIS A 28 4.021 7.022 9.820 1.00 0.00 O ATOM 386 CB HIS A 28 7.230 7.020 10.662 1.00 0.00 C ATOM 387 CG HIS A 28 8.550 7.715 10.792 1.00 0.00 C ATOM 388 ND1 HIS A 28 8.669 9.056 11.090 1.00 0.00 N ATOM 389 CD2 HIS A 28 9.814 7.246 10.665 1.00 0.00 C ATOM 390 CE1 HIS A 28 9.948 9.383 11.138 1.00 0.00 C ATOM 391 NE2 HIS A 28 10.664 8.302 10.885 1.00 0.00 N ATOM 0 H HIS A 28 5.247 9.020 10.660 1.00 0.00 H new ATOM 0 HA HIS A 28 6.901 7.641 8.633 1.00 0.00 H new ATOM 0 HB2 HIS A 28 6.704 7.076 11.615 1.00 0.00 H new ATOM 0 HB3 HIS A 28 7.404 5.964 10.456 1.00 0.00 H new ATOM 0 HD2 HIS A 28 10.100 6.231 10.434 1.00 0.00 H new ATOM 0 HE1 HIS A 28 10.341 10.367 11.348 1.00 0.00 H new ATOM 0 HE2 HIS A 28 11.683 8.259 10.858 1.00 0.00 H new ATOM 399 N CYS A 29 5.318 5.597 8.658 1.00 0.00 N ATOM 400 CA CYS A 29 4.235 4.659 8.387 1.00 0.00 C ATOM 401 C CYS A 29 3.544 4.239 9.681 1.00 0.00 C ATOM 402 O CYS A 29 4.107 4.367 10.768 1.00 0.00 O ATOM 403 CB CYS A 29 4.771 3.426 7.658 1.00 0.00 C ATOM 404 SG CYS A 29 3.504 2.500 6.733 1.00 0.00 S ATOM 0 H CYS A 29 6.220 5.323 8.269 1.00 0.00 H new ATOM 0 HA CYS A 29 3.504 5.159 7.751 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.555 3.738 6.967 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.234 2.760 8.386 1.00 0.00 H new ATOM 0 HG CYS A 29 3.930 1.294 6.502 1.00 0.00 H new ATOM 409 N ARG A 30 2.320 3.736 9.555 1.00 0.00 N ATOM 410 CA ARG A 30 1.551 3.297 10.714 1.00 0.00 C ATOM 411 C ARG A 30 1.436 1.776 10.746 1.00 0.00 C ATOM 412 O ARG A 30 0.481 1.228 11.296 1.00 0.00 O ATOM 413 CB ARG A 30 0.156 3.924 10.693 1.00 0.00 C ATOM 414 CG ARG A 30 -0.316 4.406 12.056 1.00 0.00 C ATOM 415 CD ARG A 30 -1.448 3.543 12.591 1.00 0.00 C ATOM 416 NE ARG A 30 -2.270 4.259 13.562 1.00 0.00 N ATOM 417 CZ ARG A 30 -1.874 4.531 14.801 1.00 0.00 C ATOM 418 NH1 ARG A 30 -0.675 4.150 15.216 1.00 0.00 N ATOM 419 NH2 ARG A 30 -2.679 5.188 15.627 1.00 0.00 N ATOM 0 H ARG A 30 1.840 3.622 8.662 1.00 0.00 H new ATOM 0 HA ARG A 30 2.076 3.623 11.612 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.155 4.765 9.999 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -0.556 3.193 10.309 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.518 4.390 12.758 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.650 5.441 11.982 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.073 3.210 11.762 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -1.033 2.649 13.056 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.199 4.567 13.274 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.053 3.646 14.584 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.374 4.360 16.168 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.602 5.484 15.311 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.374 5.396 16.578 1.00 0.00 H new ATOM 433 N GLN A 31 2.416 1.101 10.153 1.00 0.00 N ATOM 434 CA GLN A 31 2.424 -0.356 10.113 1.00 0.00 C ATOM 435 C GLN A 31 3.851 -0.894 10.137 1.00 0.00 C ATOM 436 O GLN A 31 4.216 -1.675 11.016 1.00 0.00 O ATOM 437 CB GLN A 31 1.698 -0.857 8.863 1.00 0.00 C ATOM 438 CG GLN A 31 1.769 -2.365 8.682 1.00 0.00 C ATOM 439 CD GLN A 31 0.511 -2.937 8.058 1.00 0.00 C ATOM 440 OE1 GLN A 31 -0.551 -2.958 8.682 1.00 0.00 O ATOM 441 NE2 GLN A 31 0.623 -3.406 6.821 1.00 0.00 N ATOM 0 H GLN A 31 3.214 1.540 9.694 1.00 0.00 H new ATOM 0 HA GLN A 31 1.903 -0.721 10.998 1.00 0.00 H new ATOM 0 HB2 GLN A 31 0.652 -0.554 8.915 1.00 0.00 H new ATOM 0 HB3 GLN A 31 2.127 -0.373 7.985 1.00 0.00 H new ATOM 0 HG2 GLN A 31 2.626 -2.612 8.055 1.00 0.00 H new ATOM 0 HG3 GLN A 31 1.936 -2.836 9.651 1.00 0.00 H new ATOM 0 HE21 GLN A 31 1.522 -3.369 6.341 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.190 -3.803 6.351 1.00 0.00 H new ATOM 450 N CYS A 32 4.653 -0.471 9.166 1.00 0.00 N ATOM 451 CA CYS A 32 6.040 -0.911 9.075 1.00 0.00 C ATOM 452 C CYS A 32 6.951 -0.013 9.907 1.00 0.00 C ATOM 453 O CYS A 32 8.038 -0.422 10.314 1.00 0.00 O ATOM 454 CB CYS A 32 6.502 -0.912 7.616 1.00 0.00 C ATOM 455 SG CYS A 32 6.731 0.751 6.907 1.00 0.00 S ATOM 0 H CYS A 32 4.366 0.176 8.431 1.00 0.00 H new ATOM 0 HA CYS A 32 6.100 -1.925 9.469 1.00 0.00 H new ATOM 0 HB2 CYS A 32 7.442 -1.458 7.544 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.772 -1.454 7.015 1.00 0.00 H new ATOM 0 HG CYS A 32 6.186 0.799 5.728 1.00 0.00 H new ATOM 460 N GLU A 33 6.499 1.213 10.154 1.00 0.00 N ATOM 461 CA GLU A 33 7.274 2.168 10.937 1.00 0.00 C ATOM 462 C GLU A 33 8.629 2.432 10.287 1.00 0.00 C ATOM 463 O GLU A 33 9.676 2.148 10.869 1.00 0.00 O ATOM 464 CB GLU A 33 7.472 1.651 12.364 1.00 0.00 C ATOM 465 CG GLU A 33 6.327 1.994 13.300 1.00 0.00 C ATOM 466 CD GLU A 33 5.648 0.763 13.867 1.00 0.00 C ATOM 467 OE1 GLU A 33 6.363 -0.131 14.367 1.00 0.00 O ATOM 468 OE2 GLU A 33 4.402 0.692 13.812 1.00 0.00 O ATOM 0 H GLU A 33 5.601 1.567 9.824 1.00 0.00 H new ATOM 0 HA GLU A 33 6.719 3.105 10.972 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.595 0.568 12.335 1.00 0.00 H new ATOM 0 HB3 GLU A 33 8.396 2.066 12.767 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.704 2.606 14.119 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.592 2.595 12.764 1.00 0.00 H new ATOM 475 N LYS A 34 8.601 2.978 9.076 1.00 0.00 N ATOM 476 CA LYS A 34 9.826 3.282 8.345 1.00 0.00 C ATOM 477 C LYS A 34 9.782 4.697 7.776 1.00 0.00 C ATOM 478 O LYS A 34 8.804 5.090 7.141 1.00 0.00 O ATOM 479 CB LYS A 34 10.033 2.272 7.214 1.00 0.00 C ATOM 480 CG LYS A 34 10.386 0.878 7.702 1.00 0.00 C ATOM 481 CD LYS A 34 11.578 0.309 6.950 1.00 0.00 C ATOM 482 CE LYS A 34 11.856 -1.131 7.352 1.00 0.00 C ATOM 483 NZ LYS A 34 12.454 -1.221 8.713 1.00 0.00 N ATOM 0 H LYS A 34 7.743 3.219 8.580 1.00 0.00 H new ATOM 0 HA LYS A 34 10.662 3.215 9.041 1.00 0.00 H new ATOM 0 HB2 LYS A 34 9.124 2.219 6.615 1.00 0.00 H new ATOM 0 HB3 LYS A 34 10.827 2.630 6.559 1.00 0.00 H new ATOM 0 HG2 LYS A 34 10.609 0.911 8.768 1.00 0.00 H new ATOM 0 HG3 LYS A 34 9.527 0.219 7.576 1.00 0.00 H new ATOM 0 HD2 LYS A 34 11.390 0.358 5.877 1.00 0.00 H new ATOM 0 HD3 LYS A 34 12.459 0.919 7.148 1.00 0.00 H new ATOM 0 HE2 LYS A 34 10.928 -1.701 7.325 1.00 0.00 H new ATOM 0 HE3 LYS A 34 12.531 -1.586 6.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 12.629 -2.218 8.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 13.353 -0.698 8.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 11.799 -0.810 9.408 1.00 0.00 H new ATOM 497 N GLU A 35 10.849 5.456 8.007 1.00 0.00 N ATOM 498 CA GLU A 35 10.931 6.826 7.515 1.00 0.00 C ATOM 499 C GLU A 35 10.636 6.887 6.019 1.00 0.00 C ATOM 500 O GLU A 35 11.333 6.272 5.212 1.00 0.00 O ATOM 501 CB GLU A 35 12.317 7.410 7.797 1.00 0.00 C ATOM 502 CG GLU A 35 12.374 8.925 7.687 1.00 0.00 C ATOM 503 CD GLU A 35 13.792 9.449 7.575 1.00 0.00 C ATOM 504 OE1 GLU A 35 14.708 8.806 8.128 1.00 0.00 O ATOM 505 OE2 GLU A 35 13.985 10.504 6.934 1.00 0.00 O ATOM 0 H GLU A 35 11.667 5.146 8.531 1.00 0.00 H new ATOM 0 HA GLU A 35 10.181 7.418 8.039 1.00 0.00 H new ATOM 0 HB2 GLU A 35 12.629 7.115 8.799 1.00 0.00 H new ATOM 0 HB3 GLU A 35 13.033 6.976 7.099 1.00 0.00 H new ATOM 0 HG2 GLU A 35 11.803 9.244 6.815 1.00 0.00 H new ATOM 0 HG3 GLU A 35 11.895 9.367 8.561 1.00 0.00 H new ATOM 512 N PHE A 36 9.597 7.632 5.657 1.00 0.00 N ATOM 513 CA PHE A 36 9.207 7.772 4.259 1.00 0.00 C ATOM 514 C PHE A 36 10.355 8.339 3.429 1.00 0.00 C ATOM 515 O PHE A 36 11.160 9.130 3.921 1.00 0.00 O ATOM 516 CB PHE A 36 7.980 8.678 4.138 1.00 0.00 C ATOM 517 CG PHE A 36 6.693 7.994 4.503 1.00 0.00 C ATOM 518 CD1 PHE A 36 6.122 7.062 3.650 1.00 0.00 C ATOM 519 CD2 PHE A 36 6.054 8.284 5.697 1.00 0.00 C ATOM 520 CE1 PHE A 36 4.938 6.433 3.983 1.00 0.00 C ATOM 521 CE2 PHE A 36 4.869 7.657 6.036 1.00 0.00 C ATOM 522 CZ PHE A 36 4.311 6.730 5.178 1.00 0.00 C ATOM 0 H PHE A 36 9.010 8.148 6.312 1.00 0.00 H new ATOM 0 HA PHE A 36 8.958 6.782 3.876 1.00 0.00 H new ATOM 0 HB2 PHE A 36 8.115 9.548 4.781 1.00 0.00 H new ATOM 0 HB3 PHE A 36 7.909 9.046 3.114 1.00 0.00 H new ATOM 0 HD1 PHE A 36 6.608 6.825 2.715 1.00 0.00 H new ATOM 0 HD2 PHE A 36 6.486 9.008 6.371 1.00 0.00 H new ATOM 0 HE1 PHE A 36 4.503 5.709 3.310 1.00 0.00 H new ATOM 0 HE2 PHE A 36 4.381 7.892 6.970 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.386 6.238 5.441 1.00 0.00 H new ATOM 532 N SER A 37 10.424 7.928 2.167 1.00 0.00 N ATOM 533 CA SER A 37 11.475 8.391 1.268 1.00 0.00 C ATOM 534 C SER A 37 10.888 8.860 -0.059 1.00 0.00 C ATOM 535 O SER A 37 9.765 8.502 -0.415 1.00 0.00 O ATOM 536 CB SER A 37 12.493 7.275 1.022 1.00 0.00 C ATOM 537 OG SER A 37 11.979 6.018 1.425 1.00 0.00 O ATOM 0 H SER A 37 9.764 7.275 1.744 1.00 0.00 H new ATOM 0 HA SER A 37 11.978 9.235 1.741 1.00 0.00 H new ATOM 0 HB2 SER A 37 12.753 7.243 -0.036 1.00 0.00 H new ATOM 0 HB3 SER A 37 13.411 7.489 1.570 1.00 0.00 H new ATOM 0 HG SER A 37 12.648 5.322 1.256 1.00 0.00 H new ATOM 543 N ILE A 38 11.656 9.664 -0.787 1.00 0.00 N ATOM 544 CA ILE A 38 11.213 10.182 -2.076 1.00 0.00 C ATOM 545 C ILE A 38 10.737 9.056 -2.987 1.00 0.00 C ATOM 546 O ILE A 38 9.762 9.209 -3.723 1.00 0.00 O ATOM 547 CB ILE A 38 12.335 10.962 -2.785 1.00 0.00 C ATOM 548 CG1 ILE A 38 12.830 12.107 -1.899 1.00 0.00 C ATOM 549 CG2 ILE A 38 11.846 11.494 -4.124 1.00 0.00 C ATOM 550 CD1 ILE A 38 11.748 13.100 -1.535 1.00 0.00 C ATOM 0 H ILE A 38 12.587 9.971 -0.506 1.00 0.00 H new ATOM 0 HA ILE A 38 10.383 10.859 -1.875 1.00 0.00 H new ATOM 0 HB ILE A 38 13.168 10.284 -2.968 1.00 0.00 H new ATOM 0 HG12 ILE A 38 13.253 11.691 -0.985 1.00 0.00 H new ATOM 0 HG13 ILE A 38 13.635 12.632 -2.413 1.00 0.00 H new ATOM 0 HG21 ILE A 38 12.651 12.043 -4.613 1.00 0.00 H new ATOM 0 HG22 ILE A 38 11.539 10.661 -4.756 1.00 0.00 H new ATOM 0 HG23 ILE A 38 10.998 12.160 -3.963 1.00 0.00 H new ATOM 0 HD11 ILE A 38 12.170 13.884 -0.906 1.00 0.00 H new ATOM 0 HD12 ILE A 38 11.341 13.544 -2.444 1.00 0.00 H new ATOM 0 HD13 ILE A 38 10.953 12.589 -0.993 1.00 0.00 H new ATOM 562 N SER A 39 11.431 7.923 -2.931 1.00 0.00 N ATOM 563 CA SER A 39 11.081 6.771 -3.752 1.00 0.00 C ATOM 564 C SER A 39 9.908 6.007 -3.145 1.00 0.00 C ATOM 565 O SER A 39 9.117 5.391 -3.860 1.00 0.00 O ATOM 566 CB SER A 39 12.286 5.841 -3.904 1.00 0.00 C ATOM 567 OG SER A 39 12.346 5.291 -5.209 1.00 0.00 O ATOM 0 H SER A 39 12.239 7.779 -2.325 1.00 0.00 H new ATOM 0 HA SER A 39 10.785 7.134 -4.736 1.00 0.00 H new ATOM 0 HB2 SER A 39 13.203 6.392 -3.696 1.00 0.00 H new ATOM 0 HB3 SER A 39 12.224 5.038 -3.170 1.00 0.00 H new ATOM 0 HG SER A 39 13.126 4.702 -5.280 1.00 0.00 H new ATOM 573 N ARG A 40 9.803 6.051 -1.821 1.00 0.00 N ATOM 574 CA ARG A 40 8.728 5.363 -1.117 1.00 0.00 C ATOM 575 C ARG A 40 7.673 6.353 -0.633 1.00 0.00 C ATOM 576 O ARG A 40 7.407 6.456 0.564 1.00 0.00 O ATOM 577 CB ARG A 40 9.289 4.578 0.071 1.00 0.00 C ATOM 578 CG ARG A 40 8.433 3.388 0.473 1.00 0.00 C ATOM 579 CD ARG A 40 8.600 2.229 -0.497 1.00 0.00 C ATOM 580 NE ARG A 40 9.989 1.789 -0.592 1.00 0.00 N ATOM 581 CZ ARG A 40 10.426 0.924 -1.500 1.00 0.00 C ATOM 582 NH1 ARG A 40 9.586 0.408 -2.387 1.00 0.00 N ATOM 583 NH2 ARG A 40 11.705 0.572 -1.522 1.00 0.00 N ATOM 0 H ARG A 40 10.449 6.556 -1.214 1.00 0.00 H new ATOM 0 HA ARG A 40 8.257 4.669 -1.814 1.00 0.00 H new ATOM 0 HB2 ARG A 40 10.291 4.227 -0.177 1.00 0.00 H new ATOM 0 HB3 ARG A 40 9.388 5.249 0.925 1.00 0.00 H new ATOM 0 HG2 ARG A 40 8.706 3.065 1.478 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.385 3.687 0.507 1.00 0.00 H new ATOM 0 HD2 ARG A 40 7.977 1.395 -0.175 1.00 0.00 H new ATOM 0 HD3 ARG A 40 8.247 2.529 -1.484 1.00 0.00 H new ATOM 0 HE ARG A 40 10.661 2.167 0.076 1.00 0.00 H new ATOM 0 HH11 ARG A 40 8.602 0.675 -2.373 1.00 0.00 H new ATOM 0 HH12 ARG A 40 9.924 -0.256 -3.083 1.00 0.00 H new ATOM 0 HH21 ARG A 40 12.354 0.966 -0.841 1.00 0.00 H new ATOM 0 HH22 ARG A 40 12.039 -0.092 -2.220 1.00 0.00 H new ATOM 597 N ARG A 41 7.076 7.080 -1.573 1.00 0.00 N ATOM 598 CA ARG A 41 6.052 8.063 -1.243 1.00 0.00 C ATOM 599 C ARG A 41 4.937 7.430 -0.415 1.00 0.00 C ATOM 600 O ARG A 41 4.850 6.207 -0.303 1.00 0.00 O ATOM 601 CB ARG A 41 5.471 8.673 -2.519 1.00 0.00 C ATOM 602 CG ARG A 41 6.367 9.724 -3.155 1.00 0.00 C ATOM 603 CD ARG A 41 5.772 11.118 -3.021 1.00 0.00 C ATOM 604 NE ARG A 41 5.119 11.554 -4.252 1.00 0.00 N ATOM 605 CZ ARG A 41 5.779 11.893 -5.354 1.00 0.00 C ATOM 606 NH1 ARG A 41 7.104 11.845 -5.379 1.00 0.00 N ATOM 607 NH2 ARG A 41 5.114 12.280 -6.435 1.00 0.00 N ATOM 0 H ARG A 41 7.284 7.006 -2.569 1.00 0.00 H new ATOM 0 HA ARG A 41 6.518 8.851 -0.651 1.00 0.00 H new ATOM 0 HB2 ARG A 41 5.289 7.878 -3.242 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.505 9.122 -2.289 1.00 0.00 H new ATOM 0 HG2 ARG A 41 7.350 9.700 -2.684 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.513 9.489 -4.209 1.00 0.00 H new ATOM 0 HD2 ARG A 41 5.050 11.127 -2.205 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.559 11.825 -2.758 1.00 0.00 H new ATOM 0 HE ARG A 41 4.100 11.601 -4.267 1.00 0.00 H new ATOM 0 HH11 ARG A 41 7.619 11.547 -4.551 1.00 0.00 H new ATOM 0 HH12 ARG A 41 7.608 12.106 -6.227 1.00 0.00 H new ATOM 0 HH21 ARG A 41 4.095 12.318 -6.421 1.00 0.00 H new ATOM 0 HH22 ARG A 41 5.622 12.540 -7.280 1.00 0.00 H new ATOM 621 N LYS A 42 4.086 8.271 0.163 1.00 0.00 N ATOM 622 CA LYS A 42 2.976 7.795 0.980 1.00 0.00 C ATOM 623 C LYS A 42 1.683 7.756 0.171 1.00 0.00 C ATOM 624 O LYS A 42 1.561 8.424 -0.856 1.00 0.00 O ATOM 625 CB LYS A 42 2.796 8.694 2.205 1.00 0.00 C ATOM 626 CG LYS A 42 2.682 10.170 1.866 1.00 0.00 C ATOM 627 CD LYS A 42 2.218 10.983 3.063 1.00 0.00 C ATOM 628 CE LYS A 42 3.345 11.197 4.062 1.00 0.00 C ATOM 629 NZ LYS A 42 3.745 12.629 4.147 1.00 0.00 N ATOM 0 H LYS A 42 4.144 9.286 0.081 1.00 0.00 H new ATOM 0 HA LYS A 42 3.208 6.783 1.310 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.901 8.384 2.744 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.640 8.549 2.879 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.648 10.542 1.525 1.00 0.00 H new ATOM 0 HG3 LYS A 42 1.981 10.302 1.042 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.842 11.949 2.725 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.389 10.472 3.552 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.030 10.849 5.046 1.00 0.00 H new ATOM 0 HE3 LYS A 42 4.207 10.596 3.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 4.515 12.734 4.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.070 12.955 3.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 2.930 13.200 4.448 1.00 0.00 H new ATOM 643 N HIS A 43 0.720 6.969 0.641 1.00 0.00 N ATOM 644 CA HIS A 43 -0.565 6.845 -0.038 1.00 0.00 C ATOM 645 C HIS A 43 -1.717 6.931 0.958 1.00 0.00 C ATOM 646 O HIS A 43 -1.558 6.606 2.136 1.00 0.00 O ATOM 647 CB HIS A 43 -0.635 5.523 -0.804 1.00 0.00 C ATOM 648 CG HIS A 43 0.378 5.412 -1.901 1.00 0.00 C ATOM 649 ND1 HIS A 43 0.205 5.980 -3.146 1.00 0.00 N ATOM 650 CD2 HIS A 43 1.583 4.795 -1.936 1.00 0.00 C ATOM 651 CE1 HIS A 43 1.258 5.716 -3.898 1.00 0.00 C ATOM 652 NE2 HIS A 43 2.109 4.999 -3.187 1.00 0.00 N ATOM 0 H HIS A 43 0.805 6.408 1.489 1.00 0.00 H new ATOM 0 HA HIS A 43 -0.656 7.671 -0.744 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -0.493 4.699 -0.104 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -1.632 5.411 -1.229 1.00 0.00 H new ATOM 0 HD2 HIS A 43 2.044 4.245 -1.129 1.00 0.00 H new ATOM 0 HE1 HIS A 43 1.399 6.033 -4.921 1.00 0.00 H new ATOM 0 HE2 HIS A 43 3.011 4.653 -3.514 1.00 0.00 H new ATOM 660 N HIS A 44 -2.876 7.371 0.479 1.00 0.00 N ATOM 661 CA HIS A 44 -4.055 7.500 1.329 1.00 0.00 C ATOM 662 C HIS A 44 -5.099 6.447 0.971 1.00 0.00 C ATOM 663 O HIS A 44 -5.633 6.438 -0.139 1.00 0.00 O ATOM 664 CB HIS A 44 -4.656 8.899 1.193 1.00 0.00 C ATOM 665 CG HIS A 44 -3.779 9.983 1.739 1.00 0.00 C ATOM 666 ND1 HIS A 44 -4.185 11.297 1.846 1.00 0.00 N ATOM 667 CD2 HIS A 44 -2.511 9.943 2.211 1.00 0.00 C ATOM 668 CE1 HIS A 44 -3.204 12.018 2.359 1.00 0.00 C ATOM 669 NE2 HIS A 44 -2.177 11.220 2.589 1.00 0.00 N ATOM 0 H HIS A 44 -3.024 7.644 -0.492 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.747 7.344 2.363 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -4.855 9.099 0.140 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -5.616 8.925 1.709 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -1.880 9.069 2.278 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -3.236 13.079 2.557 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -1.281 11.506 2.984 1.00 0.00 H new ATOM 677 N CYS A 45 -5.387 5.560 1.918 1.00 0.00 N ATOM 678 CA CYS A 45 -6.366 4.502 1.703 1.00 0.00 C ATOM 679 C CYS A 45 -7.727 5.086 1.334 1.00 0.00 C ATOM 680 O CYS A 45 -8.099 6.162 1.802 1.00 0.00 O ATOM 681 CB CYS A 45 -6.495 3.635 2.957 1.00 0.00 C ATOM 682 SG CYS A 45 -7.303 2.028 2.671 1.00 0.00 S ATOM 0 H CYS A 45 -4.956 5.553 2.842 1.00 0.00 H new ATOM 0 HA CYS A 45 -6.019 3.884 0.875 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -5.501 3.461 3.369 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -7.060 4.185 3.709 1.00 0.00 H new ATOM 0 HG CYS A 45 -6.699 1.109 3.364 1.00 0.00 H new ATOM 687 N ARG A 46 -8.463 4.370 0.490 1.00 0.00 N ATOM 688 CA ARG A 46 -9.781 4.817 0.057 1.00 0.00 C ATOM 689 C ARG A 46 -10.881 4.122 0.855 1.00 0.00 C ATOM 690 O ARG A 46 -12.035 4.081 0.433 1.00 0.00 O ATOM 691 CB ARG A 46 -9.970 4.545 -1.436 1.00 0.00 C ATOM 692 CG ARG A 46 -9.399 5.634 -2.331 1.00 0.00 C ATOM 693 CD ARG A 46 -7.909 5.437 -2.565 1.00 0.00 C ATOM 694 NE ARG A 46 -7.272 6.646 -3.079 1.00 0.00 N ATOM 695 CZ ARG A 46 -6.028 6.681 -3.544 1.00 0.00 C ATOM 696 NH1 ARG A 46 -5.292 5.578 -3.559 1.00 0.00 N ATOM 697 NH2 ARG A 46 -5.518 7.820 -3.995 1.00 0.00 N ATOM 0 H ARG A 46 -8.169 3.478 0.093 1.00 0.00 H new ATOM 0 HA ARG A 46 -9.850 5.890 0.236 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -9.497 3.596 -1.686 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -11.034 4.436 -1.645 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -9.922 5.632 -3.287 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -9.571 6.609 -1.875 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.431 5.144 -1.630 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.758 4.620 -3.270 1.00 0.00 H new ATOM 0 HE ARG A 46 -7.812 7.511 -3.081 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.681 4.701 -3.213 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.337 5.607 -3.916 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -6.081 8.670 -3.985 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -4.563 7.845 -4.352 1.00 0.00 H new ATOM 711 N ASN A 47 -10.512 3.577 2.010 1.00 0.00 N ATOM 712 CA ASN A 47 -11.467 2.882 2.866 1.00 0.00 C ATOM 713 C ASN A 47 -11.345 3.355 4.311 1.00 0.00 C ATOM 714 O ASN A 47 -12.201 4.087 4.810 1.00 0.00 O ATOM 715 CB ASN A 47 -11.244 1.370 2.792 1.00 0.00 C ATOM 716 CG ASN A 47 -12.207 0.600 3.675 1.00 0.00 C ATOM 717 OD1 ASN A 47 -13.159 1.164 4.214 1.00 0.00 O ATOM 718 ND2 ASN A 47 -11.963 -0.696 3.826 1.00 0.00 N ATOM 0 H ASN A 47 -9.560 3.603 2.374 1.00 0.00 H new ATOM 0 HA ASN A 47 -12.471 3.112 2.510 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -11.358 1.039 1.760 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -10.221 1.141 3.089 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -12.577 -1.266 4.408 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -11.162 -1.122 3.360 1.00 0.00 H new ATOM 725 N CYS A 48 -10.277 2.933 4.979 1.00 0.00 N ATOM 726 CA CYS A 48 -10.042 3.313 6.366 1.00 0.00 C ATOM 727 C CYS A 48 -9.575 4.762 6.462 1.00 0.00 C ATOM 728 O CYS A 48 -9.806 5.435 7.466 1.00 0.00 O ATOM 729 CB CYS A 48 -9.001 2.388 7.001 1.00 0.00 C ATOM 730 SG CYS A 48 -7.344 2.512 6.256 1.00 0.00 S ATOM 0 H CYS A 48 -9.560 2.327 4.581 1.00 0.00 H new ATOM 0 HA CYS A 48 -10.983 3.216 6.907 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -8.928 2.617 8.064 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -9.348 1.358 6.920 1.00 0.00 H new ATOM 0 HG CYS A 48 -7.421 2.261 4.983 1.00 0.00 H new ATOM 735 N GLY A 49 -8.917 5.238 5.409 1.00 0.00 N ATOM 736 CA GLY A 49 -8.429 6.604 5.394 1.00 0.00 C ATOM 737 C GLY A 49 -7.252 6.809 6.326 1.00 0.00 C ATOM 738 O GLY A 49 -7.342 7.565 7.295 1.00 0.00 O ATOM 0 H GLY A 49 -8.713 4.701 4.566 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -8.135 6.871 4.379 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -9.236 7.278 5.680 1.00 0.00 H new ATOM 742 N HIS A 50 -6.144 6.135 6.036 1.00 0.00 N ATOM 743 CA HIS A 50 -4.944 6.246 6.857 1.00 0.00 C ATOM 744 C HIS A 50 -3.712 6.486 5.988 1.00 0.00 C ATOM 745 O HIS A 50 -3.806 6.536 4.762 1.00 0.00 O ATOM 746 CB HIS A 50 -4.753 4.980 7.693 1.00 0.00 C ATOM 747 CG HIS A 50 -5.564 4.967 8.953 1.00 0.00 C ATOM 748 ND1 HIS A 50 -4.999 4.935 10.211 1.00 0.00 N ATOM 749 CD2 HIS A 50 -6.904 4.985 9.143 1.00 0.00 C ATOM 750 CE1 HIS A 50 -5.957 4.931 11.120 1.00 0.00 C ATOM 751 NE2 HIS A 50 -7.122 4.961 10.499 1.00 0.00 N ATOM 0 H HIS A 50 -6.052 5.506 5.238 1.00 0.00 H new ATOM 0 HA HIS A 50 -5.068 7.098 7.525 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -5.020 4.112 7.090 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -3.698 4.879 7.948 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -7.660 5.013 8.373 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -5.812 4.907 12.190 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -8.036 4.966 10.953 1.00 0.00 H new ATOM 759 N ILE A 51 -2.560 6.635 6.633 1.00 0.00 N ATOM 760 CA ILE A 51 -1.311 6.870 5.919 1.00 0.00 C ATOM 761 C ILE A 51 -0.452 5.610 5.886 1.00 0.00 C ATOM 762 O ILE A 51 -0.092 5.064 6.929 1.00 0.00 O ATOM 763 CB ILE A 51 -0.502 8.012 6.561 1.00 0.00 C ATOM 764 CG1 ILE A 51 -1.383 9.250 6.745 1.00 0.00 C ATOM 765 CG2 ILE A 51 0.714 8.344 5.709 1.00 0.00 C ATOM 766 CD1 ILE A 51 -1.991 9.756 5.456 1.00 0.00 C ATOM 0 H ILE A 51 -2.466 6.597 7.648 1.00 0.00 H new ATOM 0 HA ILE A 51 -1.578 7.153 4.901 1.00 0.00 H new ATOM 0 HB ILE A 51 -0.157 7.685 7.542 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -2.183 9.015 7.447 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -0.788 10.046 7.194 1.00 0.00 H new ATOM 0 HG21 ILE A 51 1.276 9.153 6.176 1.00 0.00 H new ATOM 0 HG22 ILE A 51 1.350 7.463 5.624 1.00 0.00 H new ATOM 0 HG23 ILE A 51 0.389 8.654 4.716 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -2.602 10.634 5.662 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -1.197 10.022 4.759 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -2.613 8.976 5.016 1.00 0.00 H new ATOM 778 N PHE A 52 -0.125 5.155 4.681 1.00 0.00 N ATOM 779 CA PHE A 52 0.693 3.960 4.511 1.00 0.00 C ATOM 780 C PHE A 52 1.635 4.111 3.320 1.00 0.00 C ATOM 781 O PHE A 52 1.396 4.920 2.423 1.00 0.00 O ATOM 782 CB PHE A 52 -0.196 2.730 4.320 1.00 0.00 C ATOM 783 CG PHE A 52 -0.977 2.358 5.549 1.00 0.00 C ATOM 784 CD1 PHE A 52 -0.338 1.820 6.654 1.00 0.00 C ATOM 785 CD2 PHE A 52 -2.348 2.547 5.598 1.00 0.00 C ATOM 786 CE1 PHE A 52 -1.054 1.476 7.785 1.00 0.00 C ATOM 787 CE2 PHE A 52 -3.069 2.206 6.727 1.00 0.00 C ATOM 788 CZ PHE A 52 -2.421 1.670 7.822 1.00 0.00 C ATOM 0 H PHE A 52 -0.414 5.596 3.808 1.00 0.00 H new ATOM 0 HA PHE A 52 1.293 3.829 5.412 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -0.890 2.917 3.501 1.00 0.00 H new ATOM 0 HB3 PHE A 52 0.425 1.885 4.024 1.00 0.00 H new ATOM 0 HD1 PHE A 52 0.731 1.668 6.632 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.860 2.966 4.744 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -0.545 1.056 8.640 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -4.138 2.359 6.753 1.00 0.00 H new ATOM 0 HZ PHE A 52 -2.982 1.403 8.706 1.00 0.00 H new ATOM 798 N CYS A 53 2.706 3.325 3.317 1.00 0.00 N ATOM 799 CA CYS A 53 3.686 3.370 2.238 1.00 0.00 C ATOM 800 C CYS A 53 3.356 2.340 1.161 1.00 0.00 C ATOM 801 O CYS A 53 2.402 1.575 1.292 1.00 0.00 O ATOM 802 CB CYS A 53 5.092 3.117 2.787 1.00 0.00 C ATOM 803 SG CYS A 53 5.357 1.424 3.402 1.00 0.00 S ATOM 0 H CYS A 53 2.918 2.648 4.050 1.00 0.00 H new ATOM 0 HA CYS A 53 3.651 4.363 1.790 1.00 0.00 H new ATOM 0 HB2 CYS A 53 5.820 3.325 2.002 1.00 0.00 H new ATOM 0 HB3 CYS A 53 5.286 3.821 3.597 1.00 0.00 H new ATOM 0 HG CYS A 53 6.581 1.302 3.824 1.00 0.00 H new ATOM 808 N ASN A 54 4.153 2.329 0.098 1.00 0.00 N ATOM 809 CA ASN A 54 3.946 1.394 -1.002 1.00 0.00 C ATOM 810 C ASN A 54 3.867 -0.041 -0.489 1.00 0.00 C ATOM 811 O ASN A 54 2.984 -0.805 -0.881 1.00 0.00 O ATOM 812 CB ASN A 54 5.076 1.520 -2.026 1.00 0.00 C ATOM 813 CG ASN A 54 5.019 2.827 -2.793 1.00 0.00 C ATOM 814 OD1 ASN A 54 5.028 3.907 -2.202 1.00 0.00 O ATOM 815 ND2 ASN A 54 4.958 2.733 -4.116 1.00 0.00 N ATOM 0 H ASN A 54 4.948 2.956 -0.025 1.00 0.00 H new ATOM 0 HA ASN A 54 3.000 1.642 -1.483 1.00 0.00 H new ATOM 0 HB2 ASN A 54 6.036 1.443 -1.515 1.00 0.00 H new ATOM 0 HB3 ASN A 54 5.021 0.688 -2.728 1.00 0.00 H new ATOM 0 HD21 ASN A 54 4.916 3.578 -4.686 1.00 0.00 H new ATOM 0 HD22 ASN A 54 4.953 1.816 -4.562 1.00 0.00 H new ATOM 822 N THR A 55 4.796 -0.401 0.391 1.00 0.00 N ATOM 823 CA THR A 55 4.832 -1.743 0.957 1.00 0.00 C ATOM 824 C THR A 55 3.601 -2.012 1.814 1.00 0.00 C ATOM 825 O THR A 55 3.195 -3.161 1.993 1.00 0.00 O ATOM 826 CB THR A 55 6.095 -1.958 1.813 1.00 0.00 C ATOM 827 OG1 THR A 55 7.113 -1.028 1.425 1.00 0.00 O ATOM 828 CG2 THR A 55 6.616 -3.379 1.662 1.00 0.00 C ATOM 0 H THR A 55 5.533 0.218 0.727 1.00 0.00 H new ATOM 0 HA THR A 55 4.847 -2.439 0.118 1.00 0.00 H new ATOM 0 HB THR A 55 5.831 -1.794 2.858 1.00 0.00 H new ATOM 0 HG1 THR A 55 7.912 -1.170 1.975 1.00 0.00 H new ATOM 0 HG21 THR A 55 7.508 -3.507 2.276 1.00 0.00 H new ATOM 0 HG22 THR A 55 5.850 -4.084 1.985 1.00 0.00 H new ATOM 0 HG23 THR A 55 6.864 -3.566 0.617 1.00 0.00 H new ATOM 836 N CYS A 56 3.008 -0.946 2.342 1.00 0.00 N ATOM 837 CA CYS A 56 1.822 -1.066 3.180 1.00 0.00 C ATOM 838 C CYS A 56 0.590 -0.526 2.460 1.00 0.00 C ATOM 839 O CYS A 56 -0.370 -0.088 3.094 1.00 0.00 O ATOM 840 CB CYS A 56 2.025 -0.317 4.499 1.00 0.00 C ATOM 841 SG CYS A 56 3.468 -0.879 5.458 1.00 0.00 S ATOM 0 H CYS A 56 3.331 0.012 2.204 1.00 0.00 H new ATOM 0 HA CYS A 56 1.663 -2.123 3.391 1.00 0.00 H new ATOM 0 HB2 CYS A 56 2.135 0.747 4.287 1.00 0.00 H new ATOM 0 HB3 CYS A 56 1.130 -0.430 5.110 1.00 0.00 H new ATOM 0 HG CYS A 56 4.534 -0.263 5.039 1.00 0.00 H new ATOM 846 N SER A 57 0.626 -0.559 1.132 1.00 0.00 N ATOM 847 CA SER A 57 -0.486 -0.069 0.325 1.00 0.00 C ATOM 848 C SER A 57 -0.374 -0.568 -1.113 1.00 0.00 C ATOM 849 O SER A 57 -0.600 0.183 -2.061 1.00 0.00 O ATOM 850 CB SER A 57 -0.523 1.460 0.345 1.00 0.00 C ATOM 851 OG SER A 57 0.457 2.005 -0.522 1.00 0.00 O ATOM 0 H SER A 57 1.413 -0.920 0.592 1.00 0.00 H new ATOM 0 HA SER A 57 -1.412 -0.453 0.754 1.00 0.00 H new ATOM 0 HB2 SER A 57 -1.512 1.807 0.045 1.00 0.00 H new ATOM 0 HB3 SER A 57 -0.354 1.818 1.361 1.00 0.00 H new ATOM 0 HG SER A 57 1.346 1.888 -0.126 1.00 0.00 H new ATOM 857 N SER A 58 -0.024 -1.841 -1.266 1.00 0.00 N ATOM 858 CA SER A 58 0.122 -2.440 -2.587 1.00 0.00 C ATOM 859 C SER A 58 -1.118 -3.247 -2.957 1.00 0.00 C ATOM 860 O SER A 58 -1.429 -3.424 -4.134 1.00 0.00 O ATOM 861 CB SER A 58 1.360 -3.338 -2.629 1.00 0.00 C ATOM 862 OG SER A 58 1.573 -3.972 -1.379 1.00 0.00 O ATOM 0 H SER A 58 0.164 -2.477 -0.491 1.00 0.00 H new ATOM 0 HA SER A 58 0.241 -1.635 -3.313 1.00 0.00 H new ATOM 0 HB2 SER A 58 1.240 -4.092 -3.407 1.00 0.00 H new ATOM 0 HB3 SER A 58 2.235 -2.744 -2.893 1.00 0.00 H new ATOM 0 HG SER A 58 2.369 -4.541 -1.432 1.00 0.00 H new ATOM 868 N ASN A 59 -1.824 -3.735 -1.942 1.00 0.00 N ATOM 869 CA ASN A 59 -3.031 -4.524 -2.159 1.00 0.00 C ATOM 870 C ASN A 59 -4.177 -3.643 -2.648 1.00 0.00 C ATOM 871 O ASN A 59 -4.364 -2.528 -2.164 1.00 0.00 O ATOM 872 CB ASN A 59 -3.437 -5.239 -0.869 1.00 0.00 C ATOM 873 CG ASN A 59 -2.239 -5.698 -0.060 1.00 0.00 C ATOM 874 OD1 ASN A 59 -1.651 -4.921 0.693 1.00 0.00 O ATOM 875 ND2 ASN A 59 -1.872 -6.965 -0.213 1.00 0.00 N ATOM 0 H ASN A 59 -1.581 -3.598 -0.961 1.00 0.00 H new ATOM 0 HA ASN A 59 -2.815 -5.268 -2.926 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -4.047 -4.569 -0.262 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -4.058 -6.101 -1.114 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -1.073 -7.331 0.305 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -2.389 -7.573 -0.848 1.00 0.00 H new ATOM 882 N GLU A 60 -4.940 -4.153 -3.609 1.00 0.00 N ATOM 883 CA GLU A 60 -6.067 -3.412 -4.163 1.00 0.00 C ATOM 884 C GLU A 60 -7.362 -4.207 -4.023 1.00 0.00 C ATOM 885 O GLU A 60 -7.341 -5.429 -3.873 1.00 0.00 O ATOM 886 CB GLU A 60 -5.815 -3.083 -5.636 1.00 0.00 C ATOM 887 CG GLU A 60 -4.498 -2.365 -5.882 1.00 0.00 C ATOM 888 CD GLU A 60 -4.509 -1.549 -7.160 1.00 0.00 C ATOM 889 OE1 GLU A 60 -5.557 -0.947 -7.472 1.00 0.00 O ATOM 890 OE2 GLU A 60 -3.468 -1.513 -7.849 1.00 0.00 O ATOM 0 H GLU A 60 -4.799 -5.076 -4.020 1.00 0.00 H new ATOM 0 HA GLU A 60 -6.169 -2.483 -3.603 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -5.829 -4.007 -6.214 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -6.632 -2.463 -6.006 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -4.283 -1.709 -5.038 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -3.692 -3.098 -5.930 1.00 0.00 H new ATOM 897 N LEU A 61 -8.488 -3.504 -4.072 1.00 0.00 N ATOM 898 CA LEU A 61 -9.794 -4.142 -3.950 1.00 0.00 C ATOM 899 C LEU A 61 -10.877 -3.299 -4.618 1.00 0.00 C ATOM 900 O LEU A 61 -10.762 -2.077 -4.701 1.00 0.00 O ATOM 901 CB LEU A 61 -10.141 -4.363 -2.477 1.00 0.00 C ATOM 902 CG LEU A 61 -11.049 -5.555 -2.172 1.00 0.00 C ATOM 903 CD1 LEU A 61 -10.385 -6.855 -2.598 1.00 0.00 C ATOM 904 CD2 LEU A 61 -11.399 -5.593 -0.692 1.00 0.00 C ATOM 0 H LEU A 61 -8.523 -2.492 -4.195 1.00 0.00 H new ATOM 0 HA LEU A 61 -9.747 -5.107 -4.455 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -9.212 -4.488 -1.921 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -10.621 -3.460 -2.098 1.00 0.00 H new ATOM 0 HG LEU A 61 -11.972 -5.439 -2.741 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -11.046 -7.692 -2.373 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -10.186 -6.828 -3.669 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -9.447 -6.978 -2.057 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -12.046 -6.448 -0.493 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -10.486 -5.684 -0.104 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -11.917 -4.674 -0.417 1.00 0.00 H new ATOM 916 N ALA A 62 -11.928 -3.962 -5.090 1.00 0.00 N ATOM 917 CA ALA A 62 -13.033 -3.273 -5.746 1.00 0.00 C ATOM 918 C ALA A 62 -14.112 -2.885 -4.741 1.00 0.00 C ATOM 919 O ALA A 62 -14.816 -3.743 -4.208 1.00 0.00 O ATOM 920 CB ALA A 62 -13.621 -4.147 -6.844 1.00 0.00 C ATOM 0 H ALA A 62 -12.037 -4.974 -5.030 1.00 0.00 H new ATOM 0 HA ALA A 62 -12.645 -2.358 -6.193 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -14.445 -3.621 -7.326 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -12.851 -4.370 -7.583 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -13.988 -5.077 -6.411 1.00 0.00 H new ATOM 926 N LEU A 63 -14.236 -1.587 -4.485 1.00 0.00 N ATOM 927 CA LEU A 63 -15.229 -1.085 -3.543 1.00 0.00 C ATOM 928 C LEU A 63 -16.499 -0.652 -4.269 1.00 0.00 C ATOM 929 O LEU A 63 -16.493 -0.376 -5.469 1.00 0.00 O ATOM 930 CB LEU A 63 -14.658 0.090 -2.747 1.00 0.00 C ATOM 931 CG LEU A 63 -13.802 -0.275 -1.533 1.00 0.00 C ATOM 932 CD1 LEU A 63 -13.165 0.970 -0.935 1.00 0.00 C ATOM 933 CD2 LEU A 63 -14.639 -1.001 -0.490 1.00 0.00 C ATOM 0 H LEU A 63 -13.661 -0.864 -4.917 1.00 0.00 H new ATOM 0 HA LEU A 63 -15.482 -1.893 -2.856 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -14.057 0.701 -3.420 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -15.487 0.711 -2.408 1.00 0.00 H new ATOM 0 HG LEU A 63 -13.006 -0.943 -1.861 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -12.560 0.691 -0.072 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -12.532 1.450 -1.682 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -13.946 1.663 -0.621 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -14.014 -1.253 0.367 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -15.456 -0.356 -0.166 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -15.047 -1.914 -0.923 1.00 0.00 H new ATOM 945 N PRO A 64 -17.613 -0.588 -3.526 1.00 0.00 N ATOM 946 CA PRO A 64 -18.911 -0.186 -4.078 1.00 0.00 C ATOM 947 C PRO A 64 -18.952 1.294 -4.443 1.00 0.00 C ATOM 948 O PRO A 64 -19.605 1.686 -5.410 1.00 0.00 O ATOM 949 CB PRO A 64 -19.888 -0.483 -2.938 1.00 0.00 C ATOM 950 CG PRO A 64 -19.061 -0.412 -1.701 1.00 0.00 C ATOM 951 CD PRO A 64 -17.693 -0.902 -2.089 1.00 0.00 C ATOM 0 HA PRO A 64 -19.142 -0.713 -5.004 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -20.700 0.244 -2.913 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -20.344 -1.466 -3.053 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -19.016 0.608 -1.319 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -19.487 -1.030 -0.911 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -16.910 -0.397 -1.523 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -17.581 -1.970 -1.904 1.00 0.00 H new ATOM 959 N SER A 65 -18.250 2.111 -3.664 1.00 0.00 N ATOM 960 CA SER A 65 -18.210 3.549 -3.904 1.00 0.00 C ATOM 961 C SER A 65 -17.653 3.852 -5.292 1.00 0.00 C ATOM 962 O SER A 65 -18.299 4.520 -6.100 1.00 0.00 O ATOM 963 CB SER A 65 -17.359 4.241 -2.838 1.00 0.00 C ATOM 964 OG SER A 65 -17.666 5.622 -2.759 1.00 0.00 O ATOM 0 H SER A 65 -17.701 1.802 -2.862 1.00 0.00 H new ATOM 0 HA SER A 65 -19.229 3.931 -3.849 1.00 0.00 H new ATOM 0 HB2 SER A 65 -17.530 3.771 -1.870 1.00 0.00 H new ATOM 0 HB3 SER A 65 -16.302 4.113 -3.072 1.00 0.00 H new ATOM 0 HG SER A 65 -17.110 6.042 -2.069 1.00 0.00 H new ATOM 970 N TYR A 66 -16.451 3.356 -5.561 1.00 0.00 N ATOM 971 CA TYR A 66 -15.805 3.576 -6.849 1.00 0.00 C ATOM 972 C TYR A 66 -16.140 2.452 -7.825 1.00 0.00 C ATOM 973 O TYR A 66 -16.440 1.324 -7.434 1.00 0.00 O ATOM 974 CB TYR A 66 -14.289 3.677 -6.673 1.00 0.00 C ATOM 975 CG TYR A 66 -13.860 4.803 -5.758 1.00 0.00 C ATOM 976 CD1 TYR A 66 -13.737 6.102 -6.235 1.00 0.00 C ATOM 977 CD2 TYR A 66 -13.576 4.566 -4.419 1.00 0.00 C ATOM 978 CE1 TYR A 66 -13.345 7.134 -5.403 1.00 0.00 C ATOM 979 CE2 TYR A 66 -13.185 5.592 -3.580 1.00 0.00 C ATOM 980 CZ TYR A 66 -13.070 6.873 -4.077 1.00 0.00 C ATOM 981 OH TYR A 66 -12.679 7.897 -3.245 1.00 0.00 O ATOM 0 H TYR A 66 -15.904 2.799 -4.904 1.00 0.00 H new ATOM 0 HA TYR A 66 -16.180 4.514 -7.259 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -13.914 2.734 -6.275 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -13.827 3.817 -7.650 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -13.951 6.309 -7.273 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -13.662 3.563 -4.027 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -13.255 8.139 -5.789 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -12.971 5.392 -2.541 1.00 0.00 H new ATOM 0 HH TYR A 66 -12.525 7.545 -2.343 1.00 0.00 H new ATOM 991 N PRO A 67 -16.088 2.766 -9.128 1.00 0.00 N ATOM 992 CA PRO A 67 -16.381 1.798 -10.189 1.00 0.00 C ATOM 993 C PRO A 67 -15.307 0.722 -10.305 1.00 0.00 C ATOM 994 O PRO A 67 -15.612 -0.462 -10.452 1.00 0.00 O ATOM 995 CB PRO A 67 -16.416 2.657 -11.455 1.00 0.00 C ATOM 996 CG PRO A 67 -15.559 3.834 -11.137 1.00 0.00 C ATOM 997 CD PRO A 67 -15.737 4.091 -9.667 1.00 0.00 C ATOM 0 HA PRO A 67 -17.307 1.256 -10.000 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -16.033 2.109 -12.316 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -17.434 2.962 -11.698 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -14.515 3.632 -11.374 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -15.856 4.703 -11.724 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -14.825 4.480 -9.214 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -16.523 4.822 -9.479 1.00 0.00 H new ATOM 1005 N LYS A 68 -14.048 1.140 -10.236 1.00 0.00 N ATOM 1006 CA LYS A 68 -12.927 0.212 -10.332 1.00 0.00 C ATOM 1007 C LYS A 68 -12.161 0.147 -9.014 1.00 0.00 C ATOM 1008 O LYS A 68 -12.215 1.061 -8.191 1.00 0.00 O ATOM 1009 CB LYS A 68 -11.985 0.633 -11.462 1.00 0.00 C ATOM 1010 CG LYS A 68 -11.749 2.132 -11.530 1.00 0.00 C ATOM 1011 CD LYS A 68 -10.575 2.471 -12.433 1.00 0.00 C ATOM 1012 CE LYS A 68 -10.603 3.931 -12.860 1.00 0.00 C ATOM 1013 NZ LYS A 68 -11.150 4.096 -14.235 1.00 0.00 N ATOM 0 H LYS A 68 -13.778 2.116 -10.114 1.00 0.00 H new ATOM 0 HA LYS A 68 -13.325 -0.779 -10.550 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -11.028 0.128 -11.333 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -12.398 0.295 -12.413 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -12.648 2.626 -11.899 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -11.562 2.518 -10.528 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -9.641 2.261 -11.911 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -10.597 1.832 -13.316 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -11.208 4.503 -12.157 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -9.594 4.341 -12.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -11.153 5.105 -14.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -10.558 3.571 -14.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -12.122 3.728 -14.268 1.00 0.00 H new ATOM 1027 N PRO A 69 -11.428 -0.957 -8.809 1.00 0.00 N ATOM 1028 CA PRO A 69 -10.635 -1.167 -7.594 1.00 0.00 C ATOM 1029 C PRO A 69 -9.430 -0.235 -7.521 1.00 0.00 C ATOM 1030 O PRO A 69 -8.618 -0.180 -8.444 1.00 0.00 O ATOM 1031 CB PRO A 69 -10.179 -2.623 -7.714 1.00 0.00 C ATOM 1032 CG PRO A 69 -10.190 -2.903 -9.177 1.00 0.00 C ATOM 1033 CD PRO A 69 -11.317 -2.087 -9.747 1.00 0.00 C ATOM 0 HA PRO A 69 -11.210 -0.960 -6.691 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -9.184 -2.762 -7.292 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -10.850 -3.294 -7.177 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -9.239 -2.628 -9.634 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -10.341 -3.965 -9.370 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -11.096 -1.749 -10.759 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -12.243 -2.660 -9.797 1.00 0.00 H new ATOM 1041 N VAL A 70 -9.319 0.496 -6.416 1.00 0.00 N ATOM 1042 CA VAL A 70 -8.212 1.424 -6.221 1.00 0.00 C ATOM 1043 C VAL A 70 -7.169 0.845 -5.272 1.00 0.00 C ATOM 1044 O VAL A 70 -7.302 -0.286 -4.803 1.00 0.00 O ATOM 1045 CB VAL A 70 -8.703 2.774 -5.665 1.00 0.00 C ATOM 1046 CG1 VAL A 70 -9.476 3.541 -6.727 1.00 0.00 C ATOM 1047 CG2 VAL A 70 -9.556 2.560 -4.424 1.00 0.00 C ATOM 0 H VAL A 70 -9.983 0.463 -5.642 1.00 0.00 H new ATOM 0 HA VAL A 70 -7.759 1.585 -7.199 1.00 0.00 H new ATOM 0 HB VAL A 70 -7.834 3.368 -5.383 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -9.815 4.492 -6.315 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -8.829 3.727 -7.585 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -10.339 2.955 -7.043 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -9.894 3.524 -4.044 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -10.420 1.946 -4.678 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -8.965 2.056 -3.659 1.00 0.00 H new ATOM 1057 N ARG A 71 -6.131 1.627 -4.994 1.00 0.00 N ATOM 1058 CA ARG A 71 -5.064 1.191 -4.101 1.00 0.00 C ATOM 1059 C ARG A 71 -5.484 1.335 -2.641 1.00 0.00 C ATOM 1060 O ARG A 71 -5.984 2.382 -2.228 1.00 0.00 O ATOM 1061 CB ARG A 71 -3.792 2.000 -4.359 1.00 0.00 C ATOM 1062 CG ARG A 71 -2.688 1.738 -3.347 1.00 0.00 C ATOM 1063 CD ARG A 71 -1.487 2.639 -3.588 1.00 0.00 C ATOM 1064 NE ARG A 71 -1.066 2.628 -4.986 1.00 0.00 N ATOM 1065 CZ ARG A 71 -0.353 1.648 -5.531 1.00 0.00 C ATOM 1066 NH1 ARG A 71 0.015 0.606 -4.799 1.00 0.00 N ATOM 1067 NH2 ARG A 71 -0.007 1.709 -6.811 1.00 0.00 N ATOM 0 H ARG A 71 -6.006 2.565 -5.374 1.00 0.00 H new ATOM 0 HA ARG A 71 -4.864 0.138 -4.301 1.00 0.00 H new ATOM 0 HB2 ARG A 71 -3.421 1.769 -5.357 1.00 0.00 H new ATOM 0 HB3 ARG A 71 -4.038 3.062 -4.349 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -3.070 1.901 -2.339 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -2.379 0.694 -3.406 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -1.734 3.659 -3.292 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -0.659 2.315 -2.958 1.00 0.00 H new ATOM 0 HE ARG A 71 -1.334 3.415 -5.576 1.00 0.00 H new ATOM 0 HH11 ARG A 71 -0.249 0.555 -3.815 1.00 0.00 H new ATOM 0 HH12 ARG A 71 0.562 -0.145 -5.220 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -0.288 2.509 -7.378 1.00 0.00 H new ATOM 0 HH22 ARG A 71 0.540 0.956 -7.228 1.00 0.00 H new ATOM 1081 N VAL A 72 -5.278 0.277 -1.864 1.00 0.00 N ATOM 1082 CA VAL A 72 -5.634 0.286 -0.450 1.00 0.00 C ATOM 1083 C VAL A 72 -4.544 -0.363 0.396 1.00 0.00 C ATOM 1084 O VAL A 72 -3.515 -0.797 -0.124 1.00 0.00 O ATOM 1085 CB VAL A 72 -6.966 -0.448 -0.202 1.00 0.00 C ATOM 1086 CG1 VAL A 72 -8.119 0.307 -0.845 1.00 0.00 C ATOM 1087 CG2 VAL A 72 -6.893 -1.874 -0.726 1.00 0.00 C ATOM 0 H VAL A 72 -4.866 -0.598 -2.190 1.00 0.00 H new ATOM 0 HA VAL A 72 -5.743 1.330 -0.158 1.00 0.00 H new ATOM 0 HB VAL A 72 -7.145 -0.489 0.873 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -9.051 -0.226 -0.660 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -8.182 1.308 -0.418 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -7.951 0.381 -1.919 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -7.842 -2.378 -0.543 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -6.691 -1.858 -1.797 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -6.093 -2.409 -0.214 1.00 0.00 H new ATOM 1097 N CYS A 73 -4.776 -0.427 1.702 1.00 0.00 N ATOM 1098 CA CYS A 73 -3.814 -1.023 2.622 1.00 0.00 C ATOM 1099 C CYS A 73 -4.165 -2.481 2.906 1.00 0.00 C ATOM 1100 O CYS A 73 -5.334 -2.865 2.885 1.00 0.00 O ATOM 1101 CB CYS A 73 -3.772 -0.233 3.932 1.00 0.00 C ATOM 1102 SG CYS A 73 -5.260 -0.427 4.965 1.00 0.00 S ATOM 0 H CYS A 73 -5.622 -0.073 2.148 1.00 0.00 H new ATOM 0 HA CYS A 73 -2.831 -0.988 2.153 1.00 0.00 H new ATOM 0 HB2 CYS A 73 -2.901 -0.548 4.506 1.00 0.00 H new ATOM 0 HB3 CYS A 73 -3.637 0.824 3.702 1.00 0.00 H new ATOM 0 HG CYS A 73 -5.749 0.744 5.246 1.00 0.00 H new ATOM 1107 N ASP A 74 -3.143 -3.288 3.170 1.00 0.00 N ATOM 1108 CA ASP A 74 -3.342 -4.703 3.460 1.00 0.00 C ATOM 1109 C ASP A 74 -4.360 -4.891 4.580 1.00 0.00 C ATOM 1110 O ASP A 74 -5.121 -5.858 4.585 1.00 0.00 O ATOM 1111 CB ASP A 74 -2.015 -5.359 3.844 1.00 0.00 C ATOM 1112 CG ASP A 74 -2.036 -6.863 3.658 1.00 0.00 C ATOM 1113 OD1 ASP A 74 -1.814 -7.324 2.519 1.00 0.00 O ATOM 1114 OD2 ASP A 74 -2.274 -7.580 4.652 1.00 0.00 O ATOM 0 H ASP A 74 -2.169 -2.986 3.189 1.00 0.00 H new ATOM 0 HA ASP A 74 -3.727 -5.182 2.560 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -1.214 -4.933 3.240 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -1.787 -5.128 4.884 1.00 0.00 H new ATOM 1119 N SER A 75 -4.366 -3.960 5.529 1.00 0.00 N ATOM 1120 CA SER A 75 -5.287 -4.026 6.658 1.00 0.00 C ATOM 1121 C SER A 75 -6.735 -4.022 6.179 1.00 0.00 C ATOM 1122 O SER A 75 -7.619 -4.577 6.832 1.00 0.00 O ATOM 1123 CB SER A 75 -5.049 -2.849 7.606 1.00 0.00 C ATOM 1124 OG SER A 75 -5.004 -3.282 8.955 1.00 0.00 O ATOM 0 H SER A 75 -3.744 -3.152 5.539 1.00 0.00 H new ATOM 0 HA SER A 75 -5.102 -4.958 7.192 1.00 0.00 H new ATOM 0 HB2 SER A 75 -4.113 -2.354 7.348 1.00 0.00 H new ATOM 0 HB3 SER A 75 -5.843 -2.113 7.483 1.00 0.00 H new ATOM 0 HG SER A 75 -4.849 -2.512 9.541 1.00 0.00 H new ATOM 1130 N CYS A 76 -6.971 -3.393 5.032 1.00 0.00 N ATOM 1131 CA CYS A 76 -8.311 -3.315 4.463 1.00 0.00 C ATOM 1132 C CYS A 76 -8.555 -4.464 3.489 1.00 0.00 C ATOM 1133 O CYS A 76 -9.625 -5.075 3.488 1.00 0.00 O ATOM 1134 CB CYS A 76 -8.508 -1.976 3.750 1.00 0.00 C ATOM 1135 SG CYS A 76 -8.857 -0.582 4.869 1.00 0.00 S ATOM 0 H CYS A 76 -6.251 -2.930 4.478 1.00 0.00 H new ATOM 0 HA CYS A 76 -9.031 -3.394 5.278 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -7.612 -1.749 3.172 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -9.329 -2.072 3.040 1.00 0.00 H new ATOM 0 HG CYS A 76 -8.425 0.522 4.335 1.00 0.00 H new ATOM 1140 N HIS A 77 -7.557 -4.753 2.661 1.00 0.00 N ATOM 1141 CA HIS A 77 -7.662 -5.829 1.682 1.00 0.00 C ATOM 1142 C HIS A 77 -7.992 -7.154 2.363 1.00 0.00 C ATOM 1143 O HIS A 77 -8.914 -7.861 1.957 1.00 0.00 O ATOM 1144 CB HIS A 77 -6.359 -5.959 0.892 1.00 0.00 C ATOM 1145 CG HIS A 77 -6.434 -6.949 -0.229 1.00 0.00 C ATOM 1146 ND1 HIS A 77 -5.737 -8.138 -0.230 1.00 0.00 N ATOM 1147 CD2 HIS A 77 -7.131 -6.922 -1.389 1.00 0.00 C ATOM 1148 CE1 HIS A 77 -6.000 -8.799 -1.343 1.00 0.00 C ATOM 1149 NE2 HIS A 77 -6.844 -8.083 -2.064 1.00 0.00 N ATOM 0 H HIS A 77 -6.666 -4.257 2.648 1.00 0.00 H new ATOM 0 HA HIS A 77 -8.471 -5.582 0.995 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -6.091 -4.983 0.487 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -5.559 -6.253 1.572 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -7.790 -6.134 -1.722 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -5.594 -9.761 -1.617 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -7.221 -8.349 -2.974 1.00 0.00 H new ATOM 1157 N THR A 78 -7.231 -7.484 3.402 1.00 0.00 N ATOM 1158 CA THR A 78 -7.441 -8.724 4.139 1.00 0.00 C ATOM 1159 C THR A 78 -8.749 -8.685 4.921 1.00 0.00 C ATOM 1160 O THR A 78 -9.467 -9.683 4.999 1.00 0.00 O ATOM 1161 CB THR A 78 -6.281 -9.001 5.115 1.00 0.00 C ATOM 1162 OG1 THR A 78 -5.029 -8.914 4.425 1.00 0.00 O ATOM 1163 CG2 THR A 78 -6.423 -10.377 5.747 1.00 0.00 C ATOM 0 H THR A 78 -6.464 -6.910 3.752 1.00 0.00 H new ATOM 0 HA THR A 78 -7.486 -9.526 3.402 1.00 0.00 H new ATOM 0 HB THR A 78 -6.313 -8.251 5.905 1.00 0.00 H new ATOM 0 HG1 THR A 78 -4.779 -7.972 4.318 1.00 0.00 H new ATOM 0 HG21 THR A 78 -5.593 -10.550 6.432 1.00 0.00 H new ATOM 0 HG22 THR A 78 -7.363 -10.430 6.296 1.00 0.00 H new ATOM 0 HG23 THR A 78 -6.415 -11.138 4.967 1.00 0.00 H new ATOM 1171 N LEU A 79 -9.054 -7.528 5.497 1.00 0.00 N ATOM 1172 CA LEU A 79 -10.278 -7.358 6.273 1.00 0.00 C ATOM 1173 C LEU A 79 -11.510 -7.589 5.404 1.00 0.00 C ATOM 1174 O LEU A 79 -12.316 -8.479 5.675 1.00 0.00 O ATOM 1175 CB LEU A 79 -10.327 -5.957 6.885 1.00 0.00 C ATOM 1176 CG LEU A 79 -11.648 -5.558 7.542 1.00 0.00 C ATOM 1177 CD1 LEU A 79 -11.981 -6.502 8.687 1.00 0.00 C ATOM 1178 CD2 LEU A 79 -11.585 -4.119 8.036 1.00 0.00 C ATOM 0 H LEU A 79 -8.471 -6.693 5.442 1.00 0.00 H new ATOM 0 HA LEU A 79 -10.277 -8.098 7.074 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -9.536 -5.880 7.631 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -10.100 -5.232 6.103 1.00 0.00 H new ATOM 0 HG LEU A 79 -12.439 -5.631 6.796 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -12.925 -6.202 9.143 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -12.069 -7.519 8.306 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -11.188 -6.462 9.434 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -12.534 -3.852 8.501 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -10.782 -4.020 8.767 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -11.393 -3.453 7.194 1.00 0.00 H new ATOM 1190 N LEU A 80 -11.648 -6.784 4.356 1.00 0.00 N ATOM 1191 CA LEU A 80 -12.781 -6.901 3.445 1.00 0.00 C ATOM 1192 C LEU A 80 -12.926 -8.333 2.938 1.00 0.00 C ATOM 1193 O LEU A 80 -14.017 -8.904 2.961 1.00 0.00 O ATOM 1194 CB LEU A 80 -12.611 -5.945 2.263 1.00 0.00 C ATOM 1195 CG LEU A 80 -12.864 -4.466 2.555 1.00 0.00 C ATOM 1196 CD1 LEU A 80 -11.901 -3.593 1.764 1.00 0.00 C ATOM 1197 CD2 LEU A 80 -14.305 -4.097 2.236 1.00 0.00 C ATOM 0 H LEU A 80 -10.989 -6.043 4.116 1.00 0.00 H new ATOM 0 HA LEU A 80 -13.685 -6.635 3.993 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -11.596 -6.051 1.879 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -13.287 -6.259 1.468 1.00 0.00 H new ATOM 0 HG LEU A 80 -12.692 -4.292 3.617 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -12.096 -2.544 1.985 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -10.876 -3.838 2.042 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -12.040 -3.771 0.698 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -14.466 -3.040 2.450 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -14.505 -4.288 1.182 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -14.978 -4.698 2.847 1.00 0.00 H new ATOM 1209 N LEU A 81 -11.818 -8.909 2.484 1.00 0.00 N ATOM 1210 CA LEU A 81 -11.821 -10.276 1.973 1.00 0.00 C ATOM 1211 C LEU A 81 -12.419 -11.237 2.995 1.00 0.00 C ATOM 1212 O LEU A 81 -13.029 -12.242 2.632 1.00 0.00 O ATOM 1213 CB LEU A 81 -10.398 -10.711 1.619 1.00 0.00 C ATOM 1214 CG LEU A 81 -9.874 -10.250 0.258 1.00 0.00 C ATOM 1215 CD1 LEU A 81 -8.354 -10.294 0.228 1.00 0.00 C ATOM 1216 CD2 LEU A 81 -10.457 -11.108 -0.856 1.00 0.00 C ATOM 0 H LEU A 81 -10.907 -8.451 2.459 1.00 0.00 H new ATOM 0 HA LEU A 81 -12.437 -10.301 1.074 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -9.723 -10.340 2.390 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -10.353 -11.800 1.654 1.00 0.00 H new ATOM 0 HG LEU A 81 -10.190 -9.219 0.099 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -8.000 -9.963 -0.748 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -7.956 -9.637 1.001 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -8.016 -11.314 0.410 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -10.073 -10.766 -1.817 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -10.172 -12.149 -0.701 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -11.544 -11.025 -0.849 1.00 0.00 H new ATOM 1228 N GLN A 82 -12.243 -10.919 4.273 1.00 0.00 N ATOM 1229 CA GLN A 82 -12.767 -11.755 5.347 1.00 0.00 C ATOM 1230 C GLN A 82 -13.979 -11.101 6.003 1.00 0.00 C ATOM 1231 O GLN A 82 -14.062 -11.014 7.229 1.00 0.00 O ATOM 1232 CB GLN A 82 -11.683 -12.015 6.395 1.00 0.00 C ATOM 1233 CG GLN A 82 -10.577 -12.938 5.910 1.00 0.00 C ATOM 1234 CD GLN A 82 -10.418 -14.167 6.783 1.00 0.00 C ATOM 1235 OE1 GLN A 82 -9.833 -14.103 7.865 1.00 0.00 O ATOM 1236 NE2 GLN A 82 -10.939 -15.296 6.317 1.00 0.00 N ATOM 0 H GLN A 82 -11.742 -10.089 4.590 1.00 0.00 H new ATOM 0 HA GLN A 82 -13.079 -12.706 4.914 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -11.245 -11.063 6.696 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -12.144 -12.449 7.282 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -10.791 -13.249 4.887 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -9.635 -12.389 5.886 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -11.415 -15.304 5.415 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -10.863 -16.156 6.861 1.00 0.00 H new