USER MOD reduce.3.24.130724 H: found=0, std=0, add=446, rem=0, adj=19 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 HE2:sc= 0 X(o=0.66,f=0.47) USER MOD Set 1.2: A 54 ASN : amide:sc= 0 X(o=0.66,f=0.56) USER MOD Set 1.3: A 57 SER OG : rot 71:sc= 0.659 USER MOD Set 2.1: A 45 CYS SG : rot 141:sc= 0.961 USER MOD Set 2.2: A 47 ASN : amide:sc= -0.706 K(o=1.8,f=0.82) USER MOD Set 2.3: A 48 CYS SG : rot -57:sc= 1.03 USER MOD Set 2.4: A 50 HIS : no HD1:sc= 0 X(o=1.8,f=1.7) USER MOD Set 2.5: A 73 CYS SG : rot -128:sc= 0.521 USER MOD Set 2.6: A 76 CYS SG : rot 92:sc= -0.0503 USER MOD Set 3.1: A 29 CYS SG : rot -158:sc= 0.193 USER MOD Set 3.2: A 32 CYS SG : rot -134:sc= -0.183 USER MOD Set 3.3: A 53 CYS SG : rot 177:sc= 1.09 USER MOD Set 3.4: A 55 THR OG1 : rot 85:sc= 0.522 USER MOD Set 3.5: A 56 CYS SG : rot 85:sc= 0.34 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0367 USER MOD Single : A 28 HIS : no HD1:sc= -1.62 K(o=-1.6,f=-5.2!) USER MOD Single : A 31 GLN : amide:sc= -0.0304 X(o=-0.03,f=-0.45) 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= -0.233 X(o=-0.23,f=-0.56) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 59 ASN : amide:sc= -1.04 X(o=-1,f=-1.1) USER MOD Single : A 65 SER OG : rot 180:sc= 0.109 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= -3.09! K(o=-3.1!,f=-1.2) USER MOD Single : A 78 THR OG1 : rot 102:sc= 0.194 USER MOD Single : A 82 GLN : amide:sc= 0 X(o=0,f=-0.0027) USER MOD ----------------------------------------------------------------- ATOM 358 N ALA A 26 1.830 12.238 9.954 1.00 0.00 N ATOM 359 CA ALA A 26 2.271 10.873 9.700 1.00 0.00 C ATOM 360 C ALA A 26 3.732 10.840 9.264 1.00 0.00 C ATOM 361 O ALA A 26 4.053 10.397 8.161 1.00 0.00 O ATOM 362 CB ALA A 26 1.390 10.221 8.645 1.00 0.00 C ATOM 0 HA ALA A 26 2.183 10.311 10.630 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.731 9.201 8.465 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.358 10.202 8.994 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.449 10.792 7.718 1.00 0.00 H new ATOM 368 N THR A 27 4.616 11.311 10.138 1.00 0.00 N ATOM 369 CA THR A 27 6.043 11.338 9.844 1.00 0.00 C ATOM 370 C THR A 27 6.545 9.958 9.433 1.00 0.00 C ATOM 371 O THR A 27 7.441 9.836 8.596 1.00 0.00 O ATOM 372 CB THR A 27 6.858 11.828 11.055 1.00 0.00 C ATOM 373 OG1 THR A 27 6.146 12.867 11.737 1.00 0.00 O ATOM 374 CG2 THR A 27 8.221 12.344 10.618 1.00 0.00 C ATOM 0 H THR A 27 4.368 11.679 11.056 1.00 0.00 H new ATOM 0 HA THR A 27 6.182 12.034 9.017 1.00 0.00 H new ATOM 0 HB THR A 27 7.005 10.985 11.730 1.00 0.00 H new ATOM 0 HG1 THR A 27 6.670 13.172 12.507 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.778 12.685 11.491 1.00 0.00 H new ATOM 0 HG22 THR A 27 8.772 11.543 10.125 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.090 13.175 9.924 1.00 0.00 H new ATOM 382 N HIS A 28 5.963 8.921 10.026 1.00 0.00 N ATOM 383 CA HIS A 28 6.351 7.548 9.720 1.00 0.00 C ATOM 384 C HIS A 28 5.122 6.675 9.488 1.00 0.00 C ATOM 385 O HIS A 28 4.023 6.999 9.941 1.00 0.00 O ATOM 386 CB HIS A 28 7.196 6.970 10.855 1.00 0.00 C ATOM 387 CG HIS A 28 8.522 7.646 11.020 1.00 0.00 C ATOM 388 ND1 HIS A 28 8.651 8.982 11.337 1.00 0.00 N ATOM 389 CD2 HIS A 28 9.782 7.163 10.912 1.00 0.00 C ATOM 390 CE1 HIS A 28 9.933 9.292 11.415 1.00 0.00 C ATOM 391 NE2 HIS A 28 10.640 8.205 11.162 1.00 0.00 N ATOM 0 H HIS A 28 5.221 9.005 10.721 1.00 0.00 H new ATOM 0 HA HIS A 28 6.944 7.559 8.805 1.00 0.00 H new ATOM 0 HB2 HIS A 28 6.639 7.049 11.788 1.00 0.00 H new ATOM 0 HB3 HIS A 28 7.359 5.908 10.671 1.00 0.00 H new ATOM 0 HD2 HIS A 28 10.060 6.147 10.674 1.00 0.00 H new ATOM 0 HE1 HIS A 28 10.334 10.268 11.646 1.00 0.00 H new ATOM 0 HE2 HIS A 28 11.658 8.149 11.154 1.00 0.00 H new ATOM 399 N CYS A 29 5.314 5.567 8.780 1.00 0.00 N ATOM 400 CA CYS A 29 4.221 4.647 8.487 1.00 0.00 C ATOM 401 C CYS A 29 3.502 4.231 9.767 1.00 0.00 C ATOM 402 O CYS A 29 4.050 4.345 10.864 1.00 0.00 O ATOM 403 CB CYS A 29 4.751 3.409 7.760 1.00 0.00 C ATOM 404 SG CYS A 29 3.490 2.522 6.789 1.00 0.00 S ATOM 0 H CYS A 29 6.217 5.284 8.398 1.00 0.00 H new ATOM 0 HA CYS A 29 3.508 5.161 7.843 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.561 3.710 7.096 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.178 2.725 8.493 1.00 0.00 H new ATOM 0 HG CYS A 29 3.873 1.294 6.599 1.00 0.00 H new ATOM 409 N ARG A 30 2.273 3.748 9.618 1.00 0.00 N ATOM 410 CA ARG A 30 1.479 3.316 10.761 1.00 0.00 C ATOM 411 C ARG A 30 1.336 1.797 10.781 1.00 0.00 C ATOM 412 O ARG A 30 0.368 1.262 11.322 1.00 0.00 O ATOM 413 CB ARG A 30 0.095 3.968 10.724 1.00 0.00 C ATOM 414 CG ARG A 30 -0.334 4.562 12.056 1.00 0.00 C ATOM 415 CD ARG A 30 -0.833 3.488 13.010 1.00 0.00 C ATOM 416 NE ARG A 30 -1.889 3.983 13.888 1.00 0.00 N ATOM 417 CZ ARG A 30 -2.355 3.307 14.932 1.00 0.00 C ATOM 418 NH1 ARG A 30 -1.860 2.113 15.227 1.00 0.00 N ATOM 419 NH2 ARG A 30 -3.317 3.825 15.684 1.00 0.00 N ATOM 0 H ARG A 30 1.806 3.646 8.717 1.00 0.00 H new ATOM 0 HA ARG A 30 1.996 3.627 11.669 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.093 4.753 9.968 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -0.639 3.225 10.414 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.506 5.090 12.508 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.121 5.298 11.891 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.206 2.639 12.437 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.001 3.124 13.613 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.291 4.899 13.689 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.120 1.712 14.652 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.220 1.596 16.029 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.700 4.744 15.461 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.674 3.305 16.485 1.00 0.00 H new ATOM 433 N GLN A 31 2.306 1.109 10.187 1.00 0.00 N ATOM 434 CA GLN A 31 2.287 -0.348 10.136 1.00 0.00 C ATOM 435 C GLN A 31 3.702 -0.914 10.201 1.00 0.00 C ATOM 436 O GLN A 31 4.028 -1.700 11.091 1.00 0.00 O ATOM 437 CB GLN A 31 1.593 -0.826 8.859 1.00 0.00 C ATOM 438 CG GLN A 31 1.659 -2.331 8.657 1.00 0.00 C ATOM 439 CD GLN A 31 0.579 -2.843 7.724 1.00 0.00 C ATOM 440 OE1 GLN A 31 -0.586 -2.459 7.836 1.00 0.00 O ATOM 441 NE2 GLN A 31 0.960 -3.714 6.797 1.00 0.00 N ATOM 0 H GLN A 31 3.114 1.537 9.735 1.00 0.00 H new ATOM 0 HA GLN A 31 1.731 -0.709 11.001 1.00 0.00 H new ATOM 0 HB2 GLN A 31 0.548 -0.517 8.886 1.00 0.00 H new ATOM 0 HB3 GLN A 31 2.049 -0.332 8.001 1.00 0.00 H new ATOM 0 HG2 GLN A 31 2.637 -2.597 8.255 1.00 0.00 H new ATOM 0 HG3 GLN A 31 1.565 -2.828 9.623 1.00 0.00 H new ATOM 0 HE21 GLN A 31 1.936 -4.004 6.741 1.00 0.00 H new ATOM 0 HE22 GLN A 31 0.277 -4.093 6.141 1.00 0.00 H new ATOM 450 N CYS A 32 4.540 -0.509 9.252 1.00 0.00 N ATOM 451 CA CYS A 32 5.920 -0.975 9.201 1.00 0.00 C ATOM 452 C CYS A 32 6.819 -0.113 10.083 1.00 0.00 C ATOM 453 O CYS A 32 7.861 -0.567 10.555 1.00 0.00 O ATOM 454 CB CYS A 32 6.433 -0.958 7.760 1.00 0.00 C ATOM 455 SG CYS A 32 6.711 0.714 7.090 1.00 0.00 S ATOM 0 H CYS A 32 4.287 0.141 8.508 1.00 0.00 H new ATOM 0 HA CYS A 32 5.946 -1.998 9.577 1.00 0.00 H new ATOM 0 HB2 CYS A 32 7.367 -1.517 7.711 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.717 -1.478 7.124 1.00 0.00 H new ATOM 0 HG CYS A 32 6.210 0.791 5.893 1.00 0.00 H new ATOM 460 N GLU A 33 6.407 1.132 10.300 1.00 0.00 N ATOM 461 CA GLU A 33 7.175 2.057 11.124 1.00 0.00 C ATOM 462 C GLU A 33 8.539 2.339 10.500 1.00 0.00 C ATOM 463 O GLU A 33 9.578 2.050 11.094 1.00 0.00 O ATOM 464 CB GLU A 33 7.355 1.491 12.534 1.00 0.00 C ATOM 465 CG GLU A 33 6.068 0.963 13.146 1.00 0.00 C ATOM 466 CD GLU A 33 5.918 1.341 14.607 1.00 0.00 C ATOM 467 OE1 GLU A 33 6.876 1.120 15.377 1.00 0.00 O ATOM 468 OE2 GLU A 33 4.844 1.857 14.979 1.00 0.00 O ATOM 0 H GLU A 33 5.546 1.523 9.917 1.00 0.00 H new ATOM 0 HA GLU A 33 6.621 2.994 11.184 1.00 0.00 H new ATOM 0 HB2 GLU A 33 8.089 0.686 12.502 1.00 0.00 H new ATOM 0 HB3 GLU A 33 7.762 2.269 13.180 1.00 0.00 H new ATOM 0 HG2 GLU A 33 5.218 1.351 12.585 1.00 0.00 H new ATOM 0 HG3 GLU A 33 6.044 -0.123 13.051 1.00 0.00 H new ATOM 475 N LYS A 34 8.528 2.904 9.298 1.00 0.00 N ATOM 476 CA LYS A 34 9.762 3.226 8.591 1.00 0.00 C ATOM 477 C LYS A 34 9.735 4.661 8.074 1.00 0.00 C ATOM 478 O LYS A 34 8.723 5.120 7.547 1.00 0.00 O ATOM 479 CB LYS A 34 9.974 2.257 7.426 1.00 0.00 C ATOM 480 CG LYS A 34 10.330 0.847 7.865 1.00 0.00 C ATOM 481 CD LYS A 34 11.738 0.468 7.438 1.00 0.00 C ATOM 482 CE LYS A 34 11.819 0.220 5.940 1.00 0.00 C ATOM 483 NZ LYS A 34 13.227 0.209 5.455 1.00 0.00 N ATOM 0 H LYS A 34 7.677 3.149 8.792 1.00 0.00 H new ATOM 0 HA LYS A 34 10.590 3.127 9.293 1.00 0.00 H new ATOM 0 HB2 LYS A 34 9.067 2.223 6.823 1.00 0.00 H new ATOM 0 HB3 LYS A 34 10.768 2.640 6.785 1.00 0.00 H new ATOM 0 HG2 LYS A 34 10.245 0.770 8.949 1.00 0.00 H new ATOM 0 HG3 LYS A 34 9.617 0.141 7.438 1.00 0.00 H new ATOM 0 HD2 LYS A 34 12.430 1.264 7.714 1.00 0.00 H new ATOM 0 HD3 LYS A 34 12.053 -0.428 7.974 1.00 0.00 H new ATOM 0 HE2 LYS A 34 11.346 -0.733 5.704 1.00 0.00 H new ATOM 0 HE3 LYS A 34 11.259 0.993 5.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 13.240 0.037 4.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 13.671 1.127 5.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 13.755 -0.545 5.939 1.00 0.00 H new ATOM 497 N GLU A 35 10.854 5.362 8.229 1.00 0.00 N ATOM 498 CA GLU A 35 10.956 6.744 7.776 1.00 0.00 C ATOM 499 C GLU A 35 10.579 6.864 6.302 1.00 0.00 C ATOM 500 O GLU A 35 11.079 6.118 5.460 1.00 0.00 O ATOM 501 CB GLU A 35 12.376 7.272 7.995 1.00 0.00 C ATOM 502 CG GLU A 35 12.558 8.721 7.577 1.00 0.00 C ATOM 503 CD GLU A 35 13.757 9.373 8.238 1.00 0.00 C ATOM 504 OE1 GLU A 35 14.728 8.651 8.547 1.00 0.00 O ATOM 505 OE2 GLU A 35 13.724 10.604 8.446 1.00 0.00 O ATOM 0 H GLU A 35 11.701 4.996 8.664 1.00 0.00 H new ATOM 0 HA GLU A 35 10.258 7.343 8.361 1.00 0.00 H new ATOM 0 HB2 GLU A 35 12.633 7.172 9.050 1.00 0.00 H new ATOM 0 HB3 GLU A 35 13.076 6.651 7.436 1.00 0.00 H new ATOM 0 HG2 GLU A 35 12.673 8.771 6.494 1.00 0.00 H new ATOM 0 HG3 GLU A 35 11.659 9.283 7.828 1.00 0.00 H new ATOM 512 N PHE A 36 9.694 7.807 5.999 1.00 0.00 N ATOM 513 CA PHE A 36 9.248 8.024 4.628 1.00 0.00 C ATOM 514 C PHE A 36 10.338 8.700 3.801 1.00 0.00 C ATOM 515 O PHE A 36 10.866 9.744 4.185 1.00 0.00 O ATOM 516 CB PHE A 36 7.978 8.877 4.611 1.00 0.00 C ATOM 517 CG PHE A 36 6.723 8.089 4.857 1.00 0.00 C ATOM 518 CD1 PHE A 36 6.276 7.165 3.927 1.00 0.00 C ATOM 519 CD2 PHE A 36 5.990 8.274 6.018 1.00 0.00 C ATOM 520 CE1 PHE A 36 5.122 6.437 4.150 1.00 0.00 C ATOM 521 CE2 PHE A 36 4.835 7.549 6.247 1.00 0.00 C ATOM 522 CZ PHE A 36 4.400 6.631 5.312 1.00 0.00 C ATOM 0 H PHE A 36 9.271 8.433 6.684 1.00 0.00 H new ATOM 0 HA PHE A 36 9.031 7.052 4.186 1.00 0.00 H new ATOM 0 HB2 PHE A 36 8.063 9.656 5.369 1.00 0.00 H new ATOM 0 HB3 PHE A 36 7.899 9.378 3.646 1.00 0.00 H new ATOM 0 HD1 PHE A 36 6.836 7.011 3.016 1.00 0.00 H new ATOM 0 HD2 PHE A 36 6.324 8.992 6.752 1.00 0.00 H new ATOM 0 HE1 PHE A 36 4.786 5.718 3.418 1.00 0.00 H new ATOM 0 HE2 PHE A 36 4.273 7.701 7.157 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.497 6.066 5.489 1.00 0.00 H new ATOM 532 N SER A 37 10.671 8.096 2.665 1.00 0.00 N ATOM 533 CA SER A 37 11.702 8.635 1.786 1.00 0.00 C ATOM 534 C SER A 37 11.093 9.142 0.482 1.00 0.00 C ATOM 535 O SER A 37 9.948 8.829 0.157 1.00 0.00 O ATOM 536 CB SER A 37 12.758 7.569 1.488 1.00 0.00 C ATOM 537 OG SER A 37 13.999 7.898 2.088 1.00 0.00 O ATOM 0 H SER A 37 10.242 7.233 2.332 1.00 0.00 H new ATOM 0 HA SER A 37 12.177 9.473 2.296 1.00 0.00 H new ATOM 0 HB2 SER A 37 12.417 6.602 1.857 1.00 0.00 H new ATOM 0 HB3 SER A 37 12.886 7.471 0.410 1.00 0.00 H new ATOM 0 HG SER A 37 14.656 7.200 1.884 1.00 0.00 H new ATOM 543 N ILE A 38 11.867 9.928 -0.259 1.00 0.00 N ATOM 544 CA ILE A 38 11.405 10.478 -1.527 1.00 0.00 C ATOM 545 C ILE A 38 10.951 9.372 -2.473 1.00 0.00 C ATOM 546 O ILE A 38 9.862 9.437 -3.043 1.00 0.00 O ATOM 547 CB ILE A 38 12.506 11.306 -2.216 1.00 0.00 C ATOM 548 CG1 ILE A 38 12.999 12.415 -1.283 1.00 0.00 C ATOM 549 CG2 ILE A 38 11.989 11.894 -3.520 1.00 0.00 C ATOM 550 CD1 ILE A 38 11.924 13.411 -0.908 1.00 0.00 C ATOM 0 H ILE A 38 12.817 10.198 -0.003 1.00 0.00 H new ATOM 0 HA ILE A 38 10.560 11.128 -1.299 1.00 0.00 H new ATOM 0 HB ILE A 38 13.345 10.649 -2.444 1.00 0.00 H new ATOM 0 HG12 ILE A 38 13.398 11.964 -0.374 1.00 0.00 H new ATOM 0 HG13 ILE A 38 13.822 12.944 -1.764 1.00 0.00 H new ATOM 0 HG21 ILE A 38 12.779 12.476 -3.995 1.00 0.00 H new ATOM 0 HG22 ILE A 38 11.682 11.088 -4.186 1.00 0.00 H new ATOM 0 HG23 ILE A 38 11.135 12.540 -3.315 1.00 0.00 H new ATOM 0 HD11 ILE A 38 12.344 14.168 -0.246 1.00 0.00 H new ATOM 0 HD12 ILE A 38 11.541 13.890 -1.809 1.00 0.00 H new ATOM 0 HD13 ILE A 38 11.111 12.894 -0.398 1.00 0.00 H new ATOM 562 N SER A 39 11.792 8.355 -2.633 1.00 0.00 N ATOM 563 CA SER A 39 11.477 7.234 -3.512 1.00 0.00 C ATOM 564 C SER A 39 10.283 6.446 -2.981 1.00 0.00 C ATOM 565 O SER A 39 9.541 5.831 -3.747 1.00 0.00 O ATOM 566 CB SER A 39 12.690 6.312 -3.651 1.00 0.00 C ATOM 567 OG SER A 39 12.332 5.089 -4.271 1.00 0.00 O ATOM 0 H SER A 39 12.696 8.284 -2.166 1.00 0.00 H new ATOM 0 HA SER A 39 11.219 7.634 -4.493 1.00 0.00 H new ATOM 0 HB2 SER A 39 13.463 6.808 -4.238 1.00 0.00 H new ATOM 0 HB3 SER A 39 13.115 6.114 -2.667 1.00 0.00 H new ATOM 0 HG SER A 39 13.124 4.518 -4.350 1.00 0.00 H new ATOM 573 N ARG A 40 10.104 6.470 -1.664 1.00 0.00 N ATOM 574 CA ARG A 40 9.002 5.758 -1.030 1.00 0.00 C ATOM 575 C ARG A 40 7.907 6.728 -0.595 1.00 0.00 C ATOM 576 O ARG A 40 7.776 7.042 0.588 1.00 0.00 O ATOM 577 CB ARG A 40 9.506 4.966 0.178 1.00 0.00 C ATOM 578 CG ARG A 40 8.504 3.951 0.702 1.00 0.00 C ATOM 579 CD ARG A 40 8.978 2.526 0.464 1.00 0.00 C ATOM 580 NE ARG A 40 10.130 2.187 1.295 1.00 0.00 N ATOM 581 CZ ARG A 40 10.778 1.029 1.217 1.00 0.00 C ATOM 582 NH1 ARG A 40 10.388 0.106 0.348 1.00 0.00 N ATOM 583 NH2 ARG A 40 11.817 0.794 2.007 1.00 0.00 N ATOM 0 H ARG A 40 10.708 6.975 -1.016 1.00 0.00 H new ATOM 0 HA ARG A 40 8.582 5.066 -1.760 1.00 0.00 H new ATOM 0 HB2 ARG A 40 10.425 4.448 -0.096 1.00 0.00 H new ATOM 0 HB3 ARG A 40 9.758 5.662 0.978 1.00 0.00 H new ATOM 0 HG2 ARG A 40 8.347 4.110 1.769 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.542 4.102 0.213 1.00 0.00 H new ATOM 0 HD2 ARG A 40 8.163 1.833 0.674 1.00 0.00 H new ATOM 0 HD3 ARG A 40 9.240 2.402 -0.587 1.00 0.00 H new ATOM 0 HE ARG A 40 10.455 2.877 1.972 1.00 0.00 H new ATOM 0 HH11 ARG A 40 9.590 0.284 -0.262 1.00 0.00 H new ATOM 0 HH12 ARG A 40 10.886 -0.782 0.289 1.00 0.00 H new ATOM 0 HH21 ARG A 40 12.120 1.502 2.676 1.00 0.00 H new ATOM 0 HH22 ARG A 40 12.313 -0.095 1.946 1.00 0.00 H new ATOM 597 N ARG A 41 7.123 7.198 -1.559 1.00 0.00 N ATOM 598 CA ARG A 41 6.041 8.133 -1.276 1.00 0.00 C ATOM 599 C ARG A 41 4.926 7.452 -0.488 1.00 0.00 C ATOM 600 O ARG A 41 4.763 6.233 -0.548 1.00 0.00 O ATOM 601 CB ARG A 41 5.481 8.708 -2.579 1.00 0.00 C ATOM 602 CG ARG A 41 6.540 9.325 -3.477 1.00 0.00 C ATOM 603 CD ARG A 41 6.290 10.810 -3.695 1.00 0.00 C ATOM 604 NE ARG A 41 4.985 11.062 -4.299 1.00 0.00 N ATOM 605 CZ ARG A 41 4.384 12.247 -4.284 1.00 0.00 C ATOM 606 NH1 ARG A 41 4.969 13.282 -3.697 1.00 0.00 N ATOM 607 NH2 ARG A 41 3.197 12.397 -4.856 1.00 0.00 N ATOM 0 H ARG A 41 7.217 6.947 -2.543 1.00 0.00 H new ATOM 0 HA ARG A 41 6.445 8.945 -0.672 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.970 7.916 -3.126 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.733 9.464 -2.341 1.00 0.00 H new ATOM 0 HG2 ARG A 41 7.524 9.182 -3.031 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.548 8.811 -4.438 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.355 11.332 -2.741 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.071 11.219 -4.336 1.00 0.00 H new ATOM 0 HE ARG A 41 4.508 10.286 -4.758 1.00 0.00 H new ATOM 0 HH11 ARG A 41 5.882 13.169 -3.256 1.00 0.00 H new ATOM 0 HH12 ARG A 41 4.506 14.191 -3.686 1.00 0.00 H new ATOM 0 HH21 ARG A 41 2.745 11.602 -5.308 1.00 0.00 H new ATOM 0 HH22 ARG A 41 2.736 13.307 -4.844 1.00 0.00 H new ATOM 621 N LYS A 42 4.161 8.247 0.252 1.00 0.00 N ATOM 622 CA LYS A 42 3.061 7.723 1.053 1.00 0.00 C ATOM 623 C LYS A 42 1.768 7.688 0.244 1.00 0.00 C ATOM 624 O LYS A 42 1.603 8.443 -0.714 1.00 0.00 O ATOM 625 CB LYS A 42 2.866 8.575 2.309 1.00 0.00 C ATOM 626 CG LYS A 42 2.700 10.057 2.019 1.00 0.00 C ATOM 627 CD LYS A 42 2.047 10.783 3.184 1.00 0.00 C ATOM 628 CE LYS A 42 3.084 11.439 4.083 1.00 0.00 C ATOM 629 NZ LYS A 42 3.518 12.762 3.556 1.00 0.00 N ATOM 0 H LYS A 42 4.283 9.258 0.314 1.00 0.00 H new ATOM 0 HA LYS A 42 3.313 6.704 1.348 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.988 8.218 2.847 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.723 8.436 2.969 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.674 10.500 1.813 1.00 0.00 H new ATOM 0 HG3 LYS A 42 2.095 10.188 1.122 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.362 11.541 2.804 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.453 10.079 3.766 1.00 0.00 H new ATOM 0 HE2 LYS A 42 2.670 11.565 5.083 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.950 10.784 4.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 4.225 13.176 4.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 3.937 12.639 2.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 2.696 13.396 3.491 1.00 0.00 H new ATOM 643 N HIS A 43 0.853 6.807 0.637 1.00 0.00 N ATOM 644 CA HIS A 43 -0.426 6.675 -0.051 1.00 0.00 C ATOM 645 C HIS A 43 -1.586 6.793 0.933 1.00 0.00 C ATOM 646 O HIS A 43 -1.476 6.389 2.091 1.00 0.00 O ATOM 647 CB HIS A 43 -0.499 5.335 -0.785 1.00 0.00 C ATOM 648 CG HIS A 43 0.562 5.165 -1.828 1.00 0.00 C ATOM 649 ND1 HIS A 43 0.580 5.881 -3.007 1.00 0.00 N ATOM 650 CD2 HIS A 43 1.647 4.357 -1.864 1.00 0.00 C ATOM 651 CE1 HIS A 43 1.629 5.518 -3.723 1.00 0.00 C ATOM 652 NE2 HIS A 43 2.293 4.595 -3.052 1.00 0.00 N ATOM 0 H HIS A 43 0.974 6.174 1.428 1.00 0.00 H new ATOM 0 HA HIS A 43 -0.505 7.483 -0.778 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -0.415 4.527 -0.058 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -1.478 5.241 -1.255 1.00 0.00 H new ATOM 0 HD1 HIS A 43 -0.109 6.581 -3.283 1.00 0.00 H new ATOM 0 HD2 HIS A 43 1.949 3.655 -1.100 1.00 0.00 H new ATOM 0 HE1 HIS A 43 1.898 5.910 -4.693 1.00 0.00 H new ATOM 660 N HIS A 44 -2.699 7.350 0.464 1.00 0.00 N ATOM 661 CA HIS A 44 -3.880 7.522 1.303 1.00 0.00 C ATOM 662 C HIS A 44 -4.965 6.518 0.925 1.00 0.00 C ATOM 663 O HIS A 44 -5.503 6.558 -0.182 1.00 0.00 O ATOM 664 CB HIS A 44 -4.419 8.946 1.175 1.00 0.00 C ATOM 665 CG HIS A 44 -4.645 9.622 2.493 1.00 0.00 C ATOM 666 ND1 HIS A 44 -5.629 9.236 3.378 1.00 0.00 N ATOM 667 CD2 HIS A 44 -4.005 10.663 3.075 1.00 0.00 C ATOM 668 CE1 HIS A 44 -5.586 10.011 4.447 1.00 0.00 C ATOM 669 NE2 HIS A 44 -4.608 10.886 4.288 1.00 0.00 N ATOM 0 H HIS A 44 -2.807 7.690 -0.492 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.590 7.344 2.338 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.719 9.539 0.587 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -5.358 8.922 0.623 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -3.174 11.216 2.662 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.239 9.942 5.305 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -4.344 11.609 4.957 1.00 0.00 H new ATOM 677 N CYS A 45 -5.281 5.619 1.851 1.00 0.00 N ATOM 678 CA CYS A 45 -6.301 4.604 1.615 1.00 0.00 C ATOM 679 C CYS A 45 -7.620 5.245 1.194 1.00 0.00 C ATOM 680 O CYS A 45 -7.983 6.317 1.679 1.00 0.00 O ATOM 681 CB CYS A 45 -6.510 3.760 2.874 1.00 0.00 C ATOM 682 SG CYS A 45 -7.354 2.174 2.573 1.00 0.00 S ATOM 0 H CYS A 45 -4.845 5.573 2.772 1.00 0.00 H new ATOM 0 HA CYS A 45 -5.957 3.960 0.806 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -5.541 3.563 3.331 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -7.090 4.337 3.594 1.00 0.00 H new ATOM 0 HG CYS A 45 -6.810 1.247 3.305 1.00 0.00 H new ATOM 687 N ARG A 46 -8.332 4.582 0.289 1.00 0.00 N ATOM 688 CA ARG A 46 -9.610 5.087 -0.197 1.00 0.00 C ATOM 689 C ARG A 46 -10.773 4.389 0.501 1.00 0.00 C ATOM 690 O ARG A 46 -11.901 4.401 0.012 1.00 0.00 O ATOM 691 CB ARG A 46 -9.718 4.890 -1.711 1.00 0.00 C ATOM 692 CG ARG A 46 -8.888 5.878 -2.514 1.00 0.00 C ATOM 693 CD ARG A 46 -7.587 5.252 -2.994 1.00 0.00 C ATOM 694 NE ARG A 46 -6.971 6.026 -4.068 1.00 0.00 N ATOM 695 CZ ARG A 46 -6.391 7.207 -3.884 1.00 0.00 C ATOM 696 NH1 ARG A 46 -6.347 7.746 -2.674 1.00 0.00 N ATOM 697 NH2 ARG A 46 -5.852 7.850 -4.912 1.00 0.00 N ATOM 0 H ARG A 46 -8.045 3.694 -0.122 1.00 0.00 H new ATOM 0 HA ARG A 46 -9.660 6.152 0.029 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -9.403 3.877 -1.960 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -10.763 4.981 -2.007 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -9.464 6.226 -3.372 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -8.668 6.752 -1.902 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -6.892 5.175 -2.158 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.780 4.238 -3.343 1.00 0.00 H new ATOM 0 HE ARG A 46 -6.987 5.639 -5.011 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -6.759 7.254 -1.881 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -5.901 8.653 -2.536 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -5.883 7.438 -5.844 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -5.407 8.757 -4.770 1.00 0.00 H new ATOM 711 N ASN A 47 -10.487 3.779 1.648 1.00 0.00 N ATOM 712 CA ASN A 47 -11.509 3.074 2.413 1.00 0.00 C ATOM 713 C ASN A 47 -11.492 3.511 3.875 1.00 0.00 C ATOM 714 O ASN A 47 -12.446 4.117 4.365 1.00 0.00 O ATOM 715 CB ASN A 47 -11.294 1.562 2.319 1.00 0.00 C ATOM 716 CG ASN A 47 -12.469 0.776 2.867 1.00 0.00 C ATOM 717 OD1 ASN A 47 -13.578 1.297 2.984 1.00 0.00 O ATOM 718 ND2 ASN A 47 -12.230 -0.485 3.207 1.00 0.00 N ATOM 0 H ASN A 47 -9.557 3.759 2.067 1.00 0.00 H new ATOM 0 HA ASN A 47 -12.482 3.323 1.989 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -11.129 1.285 1.278 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -10.392 1.291 2.867 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -12.982 -1.063 3.582 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -11.295 -0.876 3.093 1.00 0.00 H new ATOM 725 N CYS A 48 -10.401 3.200 4.567 1.00 0.00 N ATOM 726 CA CYS A 48 -10.258 3.560 5.973 1.00 0.00 C ATOM 727 C CYS A 48 -9.664 4.958 6.118 1.00 0.00 C ATOM 728 O CYS A 48 -9.845 5.618 7.141 1.00 0.00 O ATOM 729 CB CYS A 48 -9.374 2.541 6.694 1.00 0.00 C ATOM 730 SG CYS A 48 -7.633 2.554 6.156 1.00 0.00 S ATOM 0 H CYS A 48 -9.603 2.699 4.177 1.00 0.00 H new ATOM 0 HA CYS A 48 -11.249 3.556 6.427 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -9.413 2.736 7.766 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -9.785 1.544 6.536 1.00 0.00 H new ATOM 0 HG CYS A 48 -7.574 2.350 4.873 1.00 0.00 H new ATOM 735 N GLY A 49 -8.954 5.405 5.086 1.00 0.00 N ATOM 736 CA GLY A 49 -8.345 6.721 5.119 1.00 0.00 C ATOM 737 C GLY A 49 -7.193 6.803 6.100 1.00 0.00 C ATOM 738 O GLY A 49 -7.312 7.419 7.160 1.00 0.00 O ATOM 0 H GLY A 49 -8.790 4.879 4.228 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -7.988 6.977 4.122 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -9.100 7.460 5.387 1.00 0.00 H new ATOM 742 N HIS A 50 -6.073 6.178 5.749 1.00 0.00 N ATOM 743 CA HIS A 50 -4.894 6.181 6.608 1.00 0.00 C ATOM 744 C HIS A 50 -3.625 6.387 5.787 1.00 0.00 C ATOM 745 O HIS A 50 -3.660 6.367 4.557 1.00 0.00 O ATOM 746 CB HIS A 50 -4.803 4.871 7.390 1.00 0.00 C ATOM 747 CG HIS A 50 -5.514 4.909 8.708 1.00 0.00 C ATOM 748 ND1 HIS A 50 -4.854 4.987 9.917 1.00 0.00 N ATOM 749 CD2 HIS A 50 -6.835 4.881 9.003 1.00 0.00 C ATOM 750 CE1 HIS A 50 -5.739 5.004 10.898 1.00 0.00 C ATOM 751 NE2 HIS A 50 -6.948 4.941 10.370 1.00 0.00 N ATOM 0 H HIS A 50 -5.957 5.663 4.876 1.00 0.00 H new ATOM 0 HA HIS A 50 -4.989 7.008 7.311 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -5.220 4.066 6.785 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -3.753 4.631 7.560 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -7.648 4.822 8.295 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -5.512 5.060 11.952 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -7.824 4.937 10.893 1.00 0.00 H new ATOM 759 N ILE A 51 -2.506 6.584 6.477 1.00 0.00 N ATOM 760 CA ILE A 51 -1.226 6.793 5.811 1.00 0.00 C ATOM 761 C ILE A 51 -0.396 5.514 5.802 1.00 0.00 C ATOM 762 O ILE A 51 -0.109 4.940 6.852 1.00 0.00 O ATOM 763 CB ILE A 51 -0.415 7.913 6.489 1.00 0.00 C ATOM 764 CG1 ILE A 51 -1.209 9.221 6.486 1.00 0.00 C ATOM 765 CG2 ILE A 51 0.922 8.097 5.788 1.00 0.00 C ATOM 766 CD1 ILE A 51 -1.579 9.700 5.100 1.00 0.00 C ATOM 0 H ILE A 51 -2.460 6.603 7.496 1.00 0.00 H new ATOM 0 HA ILE A 51 -1.448 7.087 4.785 1.00 0.00 H new ATOM 0 HB ILE A 51 -0.224 7.628 7.524 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -2.119 9.085 7.070 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -0.623 9.993 6.984 1.00 0.00 H new ATOM 0 HG21 ILE A 51 1.484 8.892 6.279 1.00 0.00 H new ATOM 0 HG22 ILE A 51 1.490 7.168 5.837 1.00 0.00 H new ATOM 0 HG23 ILE A 51 0.752 8.363 4.745 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -2.140 10.632 5.175 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -0.672 9.868 4.519 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -2.192 8.946 4.606 1.00 0.00 H new ATOM 778 N PHE A 52 -0.012 5.073 4.608 1.00 0.00 N ATOM 779 CA PHE A 52 0.786 3.862 4.461 1.00 0.00 C ATOM 780 C PHE A 52 1.748 3.984 3.283 1.00 0.00 C ATOM 781 O PHE A 52 1.521 4.766 2.360 1.00 0.00 O ATOM 782 CB PHE A 52 -0.123 2.647 4.268 1.00 0.00 C ATOM 783 CG PHE A 52 -0.957 2.324 5.475 1.00 0.00 C ATOM 784 CD1 PHE A 52 -0.359 1.922 6.659 1.00 0.00 C ATOM 785 CD2 PHE A 52 -2.338 2.422 5.426 1.00 0.00 C ATOM 786 CE1 PHE A 52 -1.124 1.625 7.771 1.00 0.00 C ATOM 787 CE2 PHE A 52 -3.107 2.126 6.535 1.00 0.00 C ATOM 788 CZ PHE A 52 -2.500 1.726 7.709 1.00 0.00 C ATOM 0 H PHE A 52 -0.241 5.537 3.729 1.00 0.00 H new ATOM 0 HA PHE A 52 1.370 3.729 5.372 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -0.782 2.828 3.419 1.00 0.00 H new ATOM 0 HB3 PHE A 52 0.490 1.781 4.017 1.00 0.00 H new ATOM 0 HD1 PHE A 52 0.717 1.840 6.713 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.819 2.733 4.510 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -0.646 1.314 8.688 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -4.183 2.207 6.484 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.100 1.493 8.576 1.00 0.00 H new ATOM 798 N CYS A 53 2.824 3.205 3.322 1.00 0.00 N ATOM 799 CA CYS A 53 3.822 3.225 2.260 1.00 0.00 C ATOM 800 C CYS A 53 3.504 2.179 1.195 1.00 0.00 C ATOM 801 O CYS A 53 2.570 1.393 1.342 1.00 0.00 O ATOM 802 CB CYS A 53 5.217 2.974 2.837 1.00 0.00 C ATOM 803 SG CYS A 53 5.431 1.320 3.570 1.00 0.00 S ATOM 0 H CYS A 53 3.027 2.552 4.079 1.00 0.00 H new ATOM 0 HA CYS A 53 3.801 4.210 1.794 1.00 0.00 H new ATOM 0 HB2 CYS A 53 5.955 3.108 2.046 1.00 0.00 H new ATOM 0 HB3 CYS A 53 5.425 3.727 3.598 1.00 0.00 H new ATOM 0 HG CYS A 53 6.659 1.179 3.972 1.00 0.00 H new ATOM 808 N ASN A 54 4.289 2.177 0.122 1.00 0.00 N ATOM 809 CA ASN A 54 4.091 1.229 -0.968 1.00 0.00 C ATOM 810 C ASN A 54 4.036 -0.202 -0.441 1.00 0.00 C ATOM 811 O ASN A 54 3.226 -1.011 -0.892 1.00 0.00 O ATOM 812 CB ASN A 54 5.215 1.362 -1.998 1.00 0.00 C ATOM 813 CG ASN A 54 4.689 1.598 -3.400 1.00 0.00 C ATOM 814 OD1 ASN A 54 4.009 0.745 -3.971 1.00 0.00 O ATOM 815 ND2 ASN A 54 5.003 2.759 -3.963 1.00 0.00 N ATOM 0 H ASN A 54 5.068 2.821 -0.016 1.00 0.00 H new ATOM 0 HA ASN A 54 3.139 1.458 -1.447 1.00 0.00 H new ATOM 0 HB2 ASN A 54 5.868 2.187 -1.714 1.00 0.00 H new ATOM 0 HB3 ASN A 54 5.822 0.457 -1.988 1.00 0.00 H new ATOM 0 HD21 ASN A 54 4.678 2.973 -4.906 1.00 0.00 H new ATOM 0 HD22 ASN A 54 5.569 3.437 -3.453 1.00 0.00 H new ATOM 822 N THR A 55 4.904 -0.507 0.519 1.00 0.00 N ATOM 823 CA THR A 55 4.955 -1.839 1.108 1.00 0.00 C ATOM 824 C THR A 55 3.701 -2.128 1.923 1.00 0.00 C ATOM 825 O THR A 55 3.291 -3.281 2.064 1.00 0.00 O ATOM 826 CB THR A 55 6.192 -2.007 2.011 1.00 0.00 C ATOM 827 OG1 THR A 55 7.134 -0.961 1.751 1.00 0.00 O ATOM 828 CG2 THR A 55 6.850 -3.359 1.782 1.00 0.00 C ATOM 0 H THR A 55 5.581 0.151 0.905 1.00 0.00 H new ATOM 0 HA THR A 55 5.019 -2.548 0.282 1.00 0.00 H new ATOM 0 HB THR A 55 5.866 -1.951 3.050 1.00 0.00 H new ATOM 0 HG1 THR A 55 6.895 -0.168 2.275 1.00 0.00 H new ATOM 0 HG21 THR A 55 7.721 -3.454 2.431 1.00 0.00 H new ATOM 0 HG22 THR A 55 6.139 -4.153 2.010 1.00 0.00 H new ATOM 0 HG23 THR A 55 7.162 -3.440 0.741 1.00 0.00 H new ATOM 836 N CYS A 56 3.093 -1.075 2.459 1.00 0.00 N ATOM 837 CA CYS A 56 1.884 -1.215 3.261 1.00 0.00 C ATOM 838 C CYS A 56 0.658 -0.744 2.484 1.00 0.00 C ATOM 839 O CYS A 56 -0.293 -0.219 3.064 1.00 0.00 O ATOM 840 CB CYS A 56 2.014 -0.419 4.562 1.00 0.00 C ATOM 841 SG CYS A 56 3.433 -0.910 5.594 1.00 0.00 S ATOM 0 H CYS A 56 3.419 -0.114 2.352 1.00 0.00 H new ATOM 0 HA CYS A 56 1.757 -2.271 3.500 1.00 0.00 H new ATOM 0 HB2 CYS A 56 2.103 0.640 4.320 1.00 0.00 H new ATOM 0 HB3 CYS A 56 1.098 -0.538 5.141 1.00 0.00 H new ATOM 0 HG CYS A 56 4.500 -0.289 5.188 1.00 0.00 H new ATOM 846 N SER A 57 0.688 -0.935 1.169 1.00 0.00 N ATOM 847 CA SER A 57 -0.419 -0.527 0.312 1.00 0.00 C ATOM 848 C SER A 57 -0.202 -1.006 -1.120 1.00 0.00 C ATOM 849 O SER A 57 -0.502 -0.293 -2.077 1.00 0.00 O ATOM 850 CB SER A 57 -0.574 0.995 0.334 1.00 0.00 C ATOM 851 OG SER A 57 0.364 1.616 -0.528 1.00 0.00 O ATOM 0 H SER A 57 1.467 -1.370 0.674 1.00 0.00 H new ATOM 0 HA SER A 57 -1.331 -0.984 0.696 1.00 0.00 H new ATOM 0 HB2 SER A 57 -1.586 1.265 0.031 1.00 0.00 H new ATOM 0 HB3 SER A 57 -0.437 1.363 1.351 1.00 0.00 H new ATOM 0 HG SER A 57 0.120 1.438 -1.460 1.00 0.00 H new ATOM 857 N SER A 58 0.321 -2.220 -1.258 1.00 0.00 N ATOM 858 CA SER A 58 0.582 -2.795 -2.573 1.00 0.00 C ATOM 859 C SER A 58 -0.530 -3.760 -2.974 1.00 0.00 C ATOM 860 O SER A 58 -0.267 -4.857 -3.464 1.00 0.00 O ATOM 861 CB SER A 58 1.929 -3.521 -2.577 1.00 0.00 C ATOM 862 OG SER A 58 2.538 -3.460 -3.855 1.00 0.00 O ATOM 0 H SER A 58 0.572 -2.825 -0.476 1.00 0.00 H new ATOM 0 HA SER A 58 0.613 -1.982 -3.298 1.00 0.00 H new ATOM 0 HB2 SER A 58 2.589 -3.073 -1.834 1.00 0.00 H new ATOM 0 HB3 SER A 58 1.785 -4.562 -2.289 1.00 0.00 H new ATOM 0 HG SER A 58 3.398 -3.930 -3.830 1.00 0.00 H new ATOM 868 N ASN A 59 -1.773 -3.340 -2.763 1.00 0.00 N ATOM 869 CA ASN A 59 -2.926 -4.166 -3.102 1.00 0.00 C ATOM 870 C ASN A 59 -4.128 -3.300 -3.466 1.00 0.00 C ATOM 871 O ASN A 59 -4.187 -2.123 -3.110 1.00 0.00 O ATOM 872 CB ASN A 59 -3.282 -5.087 -1.933 1.00 0.00 C ATOM 873 CG ASN A 59 -2.090 -5.886 -1.443 1.00 0.00 C ATOM 874 OD1 ASN A 59 -1.720 -6.898 -2.038 1.00 0.00 O ATOM 875 ND2 ASN A 59 -1.482 -5.433 -0.352 1.00 0.00 N ATOM 0 H ASN A 59 -2.008 -2.433 -2.359 1.00 0.00 H new ATOM 0 HA ASN A 59 -2.663 -4.774 -3.968 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -3.678 -4.490 -1.112 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -4.073 -5.771 -2.241 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -0.674 -5.929 0.025 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -1.823 -4.589 0.109 1.00 0.00 H new ATOM 882 N GLU A 60 -5.084 -3.891 -4.176 1.00 0.00 N ATOM 883 CA GLU A 60 -6.284 -3.172 -4.587 1.00 0.00 C ATOM 884 C GLU A 60 -7.530 -4.026 -4.373 1.00 0.00 C ATOM 885 O GLU A 60 -7.461 -5.256 -4.371 1.00 0.00 O ATOM 886 CB GLU A 60 -6.180 -2.761 -6.057 1.00 0.00 C ATOM 887 CG GLU A 60 -5.010 -1.837 -6.350 1.00 0.00 C ATOM 888 CD GLU A 60 -4.497 -1.978 -7.770 1.00 0.00 C ATOM 889 OE1 GLU A 60 -5.117 -1.399 -8.686 1.00 0.00 O ATOM 890 OE2 GLU A 60 -3.474 -2.668 -7.965 1.00 0.00 O ATOM 0 H GLU A 60 -5.051 -4.865 -4.478 1.00 0.00 H new ATOM 0 HA GLU A 60 -6.369 -2.276 -3.972 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -6.086 -3.657 -6.670 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -7.105 -2.267 -6.354 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -5.315 -0.805 -6.179 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -4.200 -2.050 -5.652 1.00 0.00 H new ATOM 897 N LEU A 61 -8.669 -3.366 -4.193 1.00 0.00 N ATOM 898 CA LEU A 61 -9.932 -4.064 -3.977 1.00 0.00 C ATOM 899 C LEU A 61 -11.104 -3.244 -4.508 1.00 0.00 C ATOM 900 O LEU A 61 -11.105 -2.017 -4.423 1.00 0.00 O ATOM 901 CB LEU A 61 -10.129 -4.353 -2.488 1.00 0.00 C ATOM 902 CG LEU A 61 -10.937 -5.607 -2.150 1.00 0.00 C ATOM 903 CD1 LEU A 61 -10.199 -6.856 -2.603 1.00 0.00 C ATOM 904 CD2 LEU A 61 -11.226 -5.668 -0.657 1.00 0.00 C ATOM 0 H LEU A 61 -8.744 -2.349 -4.192 1.00 0.00 H new ATOM 0 HA LEU A 61 -9.896 -5.007 -4.522 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -9.147 -4.441 -2.022 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -10.622 -3.494 -2.033 1.00 0.00 H new ATOM 0 HG LEU A 61 -11.887 -5.559 -2.683 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -10.789 -7.738 -2.354 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -10.044 -6.816 -3.681 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -9.234 -6.911 -2.099 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -11.802 -6.566 -0.434 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -10.286 -5.693 -0.105 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -11.797 -4.788 -0.361 1.00 0.00 H new ATOM 916 N ALA A 62 -12.101 -3.933 -5.053 1.00 0.00 N ATOM 917 CA ALA A 62 -13.282 -3.269 -5.593 1.00 0.00 C ATOM 918 C ALA A 62 -14.276 -2.931 -4.487 1.00 0.00 C ATOM 919 O ALA A 62 -14.977 -3.807 -3.980 1.00 0.00 O ATOM 920 CB ALA A 62 -13.942 -4.143 -6.649 1.00 0.00 C ATOM 0 H ALA A 62 -12.115 -4.950 -5.132 1.00 0.00 H new ATOM 0 HA ALA A 62 -12.963 -2.335 -6.057 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -14.822 -3.635 -7.043 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -13.237 -4.330 -7.459 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -14.240 -5.091 -6.202 1.00 0.00 H new ATOM 926 N LEU A 63 -14.330 -1.656 -4.117 1.00 0.00 N ATOM 927 CA LEU A 63 -15.239 -1.202 -3.070 1.00 0.00 C ATOM 928 C LEU A 63 -16.566 -0.742 -3.663 1.00 0.00 C ATOM 929 O LEU A 63 -16.666 -0.412 -4.845 1.00 0.00 O ATOM 930 CB LEU A 63 -14.601 -0.063 -2.273 1.00 0.00 C ATOM 931 CG LEU A 63 -13.642 -0.479 -1.157 1.00 0.00 C ATOM 932 CD1 LEU A 63 -12.949 0.739 -0.567 1.00 0.00 C ATOM 933 CD2 LEU A 63 -14.387 -1.247 -0.074 1.00 0.00 C ATOM 0 H LEU A 63 -13.756 -0.919 -4.526 1.00 0.00 H new ATOM 0 HA LEU A 63 -15.433 -2.041 -2.402 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -14.061 0.581 -2.967 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -15.398 0.538 -1.835 1.00 0.00 H new ATOM 0 HG LEU A 63 -12.881 -1.134 -1.582 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -12.271 0.423 0.226 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -12.384 1.249 -1.347 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -13.695 1.419 -0.156 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -13.690 -1.536 0.713 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -15.169 -0.615 0.348 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -14.837 -2.141 -0.506 1.00 0.00 H new ATOM 945 N PRO A 64 -17.612 -0.716 -2.824 1.00 0.00 N ATOM 946 CA PRO A 64 -18.953 -0.295 -3.242 1.00 0.00 C ATOM 947 C PRO A 64 -19.026 1.200 -3.534 1.00 0.00 C ATOM 948 O PRO A 64 -19.973 1.673 -4.161 1.00 0.00 O ATOM 949 CB PRO A 64 -19.828 -0.648 -2.036 1.00 0.00 C ATOM 950 CG PRO A 64 -18.896 -0.630 -0.874 1.00 0.00 C ATOM 951 CD PRO A 64 -17.567 -1.096 -1.402 1.00 0.00 C ATOM 0 HA PRO A 64 -19.263 -0.781 -4.167 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -20.635 0.073 -1.908 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -20.292 -1.627 -2.156 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -18.819 0.372 -0.451 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -19.251 -1.285 -0.079 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -16.738 -0.615 -0.884 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -17.440 -2.171 -1.277 1.00 0.00 H new ATOM 959 N SER A 65 -18.020 1.938 -3.076 1.00 0.00 N ATOM 960 CA SER A 65 -17.972 3.380 -3.286 1.00 0.00 C ATOM 961 C SER A 65 -17.534 3.707 -4.710 1.00 0.00 C ATOM 962 O SER A 65 -18.203 4.458 -5.421 1.00 0.00 O ATOM 963 CB SER A 65 -17.017 4.031 -2.284 1.00 0.00 C ATOM 964 OG SER A 65 -16.191 3.062 -1.663 1.00 0.00 O ATOM 0 H SER A 65 -17.227 1.561 -2.557 1.00 0.00 H new ATOM 0 HA SER A 65 -18.975 3.778 -3.132 1.00 0.00 H new ATOM 0 HB2 SER A 65 -16.397 4.769 -2.794 1.00 0.00 H new ATOM 0 HB3 SER A 65 -17.589 4.565 -1.526 1.00 0.00 H new ATOM 0 HG SER A 65 -15.589 3.504 -1.029 1.00 0.00 H new ATOM 970 N TYR A 66 -16.406 3.138 -5.121 1.00 0.00 N ATOM 971 CA TYR A 66 -15.876 3.371 -6.459 1.00 0.00 C ATOM 972 C TYR A 66 -16.267 2.239 -7.404 1.00 0.00 C ATOM 973 O TYR A 66 -16.509 1.105 -6.990 1.00 0.00 O ATOM 974 CB TYR A 66 -14.353 3.506 -6.410 1.00 0.00 C ATOM 975 CG TYR A 66 -13.873 4.643 -5.536 1.00 0.00 C ATOM 976 CD1 TYR A 66 -13.743 5.929 -6.044 1.00 0.00 C ATOM 977 CD2 TYR A 66 -13.550 4.430 -4.202 1.00 0.00 C ATOM 978 CE1 TYR A 66 -13.305 6.971 -5.249 1.00 0.00 C ATOM 979 CE2 TYR A 66 -13.112 5.466 -3.399 1.00 0.00 C ATOM 980 CZ TYR A 66 -12.991 6.734 -3.927 1.00 0.00 C ATOM 981 OH TYR A 66 -12.555 7.768 -3.131 1.00 0.00 O ATOM 0 H TYR A 66 -15.841 2.512 -4.547 1.00 0.00 H new ATOM 0 HA TYR A 66 -16.305 4.299 -6.836 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -13.926 2.572 -6.044 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -13.977 3.654 -7.422 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -13.989 6.118 -7.079 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -13.643 3.438 -3.785 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -13.209 7.965 -5.660 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -12.866 5.283 -2.363 1.00 0.00 H new ATOM 0 HH TYR A 66 -12.378 7.433 -2.227 1.00 0.00 H new ATOM 991 N PRO A 67 -16.330 2.552 -8.707 1.00 0.00 N ATOM 992 CA PRO A 67 -16.690 1.576 -9.739 1.00 0.00 C ATOM 993 C PRO A 67 -15.606 0.523 -9.945 1.00 0.00 C ATOM 994 O PRO A 67 -15.900 -0.660 -10.119 1.00 0.00 O ATOM 995 CB PRO A 67 -16.848 2.433 -10.998 1.00 0.00 C ATOM 996 CG PRO A 67 -15.993 3.628 -10.752 1.00 0.00 C ATOM 997 CD PRO A 67 -16.054 3.884 -9.272 1.00 0.00 C ATOM 0 HA PRO A 67 -17.585 1.014 -9.473 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -16.526 1.892 -11.888 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -17.889 2.716 -11.156 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -14.968 3.447 -11.075 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -16.356 4.490 -11.312 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -15.117 4.294 -8.896 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -16.838 4.598 -9.020 1.00 0.00 H new ATOM 1005 N LYS A 68 -14.352 0.960 -9.923 1.00 0.00 N ATOM 1006 CA LYS A 68 -13.223 0.056 -10.105 1.00 0.00 C ATOM 1007 C LYS A 68 -12.394 -0.044 -8.828 1.00 0.00 C ATOM 1008 O LYS A 68 -12.421 0.840 -7.971 1.00 0.00 O ATOM 1009 CB LYS A 68 -12.341 0.533 -11.261 1.00 0.00 C ATOM 1010 CG LYS A 68 -12.124 2.036 -11.279 1.00 0.00 C ATOM 1011 CD LYS A 68 -11.250 2.459 -12.448 1.00 0.00 C ATOM 1012 CE LYS A 68 -10.444 3.706 -12.119 1.00 0.00 C ATOM 1013 NZ LYS A 68 -11.165 4.950 -12.508 1.00 0.00 N ATOM 0 H LYS A 68 -14.092 1.936 -9.781 1.00 0.00 H new ATOM 0 HA LYS A 68 -13.617 -0.933 -10.341 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -11.373 0.035 -11.198 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -12.796 0.228 -12.204 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -13.087 2.543 -11.341 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -11.659 2.349 -10.344 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -10.573 1.646 -12.711 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -11.875 2.648 -13.321 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -10.230 3.729 -11.050 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -9.485 3.665 -12.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -10.583 5.778 -12.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -11.347 4.940 -13.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -12.069 5.002 -11.996 1.00 0.00 H new ATOM 1027 N PRO A 69 -11.639 -1.145 -8.696 1.00 0.00 N ATOM 1028 CA PRO A 69 -10.787 -1.385 -7.528 1.00 0.00 C ATOM 1029 C PRO A 69 -9.591 -0.439 -7.478 1.00 0.00 C ATOM 1030 O PRO A 69 -8.773 -0.408 -8.398 1.00 0.00 O ATOM 1031 CB PRO A 69 -10.318 -2.829 -7.721 1.00 0.00 C ATOM 1032 CG PRO A 69 -10.395 -3.059 -9.191 1.00 0.00 C ATOM 1033 CD PRO A 69 -11.558 -2.239 -9.678 1.00 0.00 C ATOM 0 HA PRO A 69 -11.322 -1.217 -6.593 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -9.302 -2.968 -7.351 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -10.954 -3.528 -7.177 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -9.471 -2.756 -9.682 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -10.542 -4.116 -9.413 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -11.389 -1.862 -10.687 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -12.478 -2.823 -9.706 1.00 0.00 H new ATOM 1041 N VAL A 70 -9.495 0.330 -6.398 1.00 0.00 N ATOM 1042 CA VAL A 70 -8.399 1.275 -6.228 1.00 0.00 C ATOM 1043 C VAL A 70 -7.324 0.710 -5.306 1.00 0.00 C ATOM 1044 O VAL A 70 -7.428 -0.423 -4.836 1.00 0.00 O ATOM 1045 CB VAL A 70 -8.897 2.616 -5.656 1.00 0.00 C ATOM 1046 CG1 VAL A 70 -9.768 3.339 -6.672 1.00 0.00 C ATOM 1047 CG2 VAL A 70 -9.654 2.392 -4.356 1.00 0.00 C ATOM 0 H VAL A 70 -10.164 0.317 -5.628 1.00 0.00 H new ATOM 0 HA VAL A 70 -7.973 1.446 -7.217 1.00 0.00 H new ATOM 0 HB VAL A 70 -8.032 3.244 -5.442 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -10.111 4.284 -6.251 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -9.189 3.533 -7.575 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -10.629 2.719 -6.920 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -9.999 3.350 -3.966 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -10.512 1.746 -4.541 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -8.995 1.920 -3.628 1.00 0.00 H new ATOM 1057 N ARG A 71 -6.291 1.507 -5.052 1.00 0.00 N ATOM 1058 CA ARG A 71 -5.196 1.086 -4.186 1.00 0.00 C ATOM 1059 C ARG A 71 -5.576 1.239 -2.716 1.00 0.00 C ATOM 1060 O ARG A 71 -5.824 2.347 -2.240 1.00 0.00 O ATOM 1061 CB ARG A 71 -3.938 1.902 -4.487 1.00 0.00 C ATOM 1062 CG ARG A 71 -2.703 1.411 -3.749 1.00 0.00 C ATOM 1063 CD ARG A 71 -1.443 2.098 -4.253 1.00 0.00 C ATOM 1064 NE ARG A 71 -0.700 1.259 -5.189 1.00 0.00 N ATOM 1065 CZ ARG A 71 0.217 1.728 -6.028 1.00 0.00 C ATOM 1066 NH1 ARG A 71 0.501 3.023 -6.048 1.00 0.00 N ATOM 1067 NH2 ARG A 71 0.851 0.902 -6.850 1.00 0.00 N ATOM 0 H ARG A 71 -6.189 2.448 -5.433 1.00 0.00 H new ATOM 0 HA ARG A 71 -4.994 0.033 -4.383 1.00 0.00 H new ATOM 0 HB2 ARG A 71 -3.745 1.874 -5.559 1.00 0.00 H new ATOM 0 HB3 ARG A 71 -4.119 2.944 -4.222 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -2.818 1.597 -2.681 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -2.607 0.333 -3.876 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -1.711 3.035 -4.740 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -0.804 2.350 -3.407 1.00 0.00 H new ATOM 0 HE ARG A 71 -0.896 0.258 -5.199 1.00 0.00 H new ATOM 0 HH11 ARG A 71 0.015 3.661 -5.418 1.00 0.00 H new ATOM 0 HH12 ARG A 71 1.205 3.381 -6.693 1.00 0.00 H new ATOM 0 HH21 ARG A 71 0.635 -0.095 -6.838 1.00 0.00 H new ATOM 0 HH22 ARG A 71 1.555 1.264 -7.494 1.00 0.00 H new ATOM 1081 N VAL A 72 -5.619 0.118 -2.002 1.00 0.00 N ATOM 1082 CA VAL A 72 -5.968 0.127 -0.586 1.00 0.00 C ATOM 1083 C VAL A 72 -4.829 -0.425 0.263 1.00 0.00 C ATOM 1084 O VAL A 72 -3.793 -0.838 -0.259 1.00 0.00 O ATOM 1085 CB VAL A 72 -7.241 -0.696 -0.317 1.00 0.00 C ATOM 1086 CG1 VAL A 72 -8.464 0.010 -0.884 1.00 0.00 C ATOM 1087 CG2 VAL A 72 -7.105 -2.094 -0.899 1.00 0.00 C ATOM 0 H VAL A 72 -5.417 -0.807 -2.381 1.00 0.00 H new ATOM 0 HA VAL A 72 -6.152 1.166 -0.311 1.00 0.00 H new ATOM 0 HB VAL A 72 -7.372 -0.788 0.761 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -9.354 -0.587 -0.684 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -8.570 0.988 -0.414 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -8.345 0.135 -1.960 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -8.014 -2.661 -0.699 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -6.949 -2.026 -1.976 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -6.255 -2.598 -0.440 1.00 0.00 H new ATOM 1097 N CYS A 73 -5.028 -0.432 1.577 1.00 0.00 N ATOM 1098 CA CYS A 73 -4.018 -0.934 2.501 1.00 0.00 C ATOM 1099 C CYS A 73 -4.288 -2.392 2.862 1.00 0.00 C ATOM 1100 O CYS A 73 -5.411 -2.878 2.726 1.00 0.00 O ATOM 1101 CB CYS A 73 -3.989 -0.080 3.771 1.00 0.00 C ATOM 1102 SG CYS A 73 -5.455 -0.280 4.835 1.00 0.00 S ATOM 0 H CYS A 73 -5.880 -0.096 2.026 1.00 0.00 H new ATOM 0 HA CYS A 73 -3.048 -0.873 2.008 1.00 0.00 H new ATOM 0 HB2 CYS A 73 -3.098 -0.333 4.346 1.00 0.00 H new ATOM 0 HB3 CYS A 73 -3.898 0.969 3.489 1.00 0.00 H new ATOM 0 HG CYS A 73 -5.961 0.888 5.101 1.00 0.00 H new ATOM 1107 N ASP A 74 -3.251 -3.083 3.322 1.00 0.00 N ATOM 1108 CA ASP A 74 -3.375 -4.485 3.703 1.00 0.00 C ATOM 1109 C ASP A 74 -4.416 -4.658 4.805 1.00 0.00 C ATOM 1110 O ASP A 74 -5.086 -5.688 4.884 1.00 0.00 O ATOM 1111 CB ASP A 74 -2.025 -5.031 4.170 1.00 0.00 C ATOM 1112 CG ASP A 74 -1.699 -6.376 3.552 1.00 0.00 C ATOM 1113 OD1 ASP A 74 -2.536 -7.296 3.661 1.00 0.00 O ATOM 1114 OD2 ASP A 74 -0.607 -6.509 2.960 1.00 0.00 O ATOM 0 H ASP A 74 -2.315 -2.695 3.440 1.00 0.00 H new ATOM 0 HA ASP A 74 -3.701 -5.046 2.827 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -1.241 -4.318 3.916 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -2.031 -5.125 5.256 1.00 0.00 H new ATOM 1119 N SER A 75 -4.544 -3.644 5.655 1.00 0.00 N ATOM 1120 CA SER A 75 -5.499 -3.687 6.756 1.00 0.00 C ATOM 1121 C SER A 75 -6.931 -3.741 6.232 1.00 0.00 C ATOM 1122 O SER A 75 -7.839 -4.210 6.919 1.00 0.00 O ATOM 1123 CB SER A 75 -5.322 -2.465 7.660 1.00 0.00 C ATOM 1124 OG SER A 75 -5.078 -2.854 9.001 1.00 0.00 O ATOM 0 H SER A 75 -3.999 -2.783 5.602 1.00 0.00 H new ATOM 0 HA SER A 75 -5.308 -4.591 7.335 1.00 0.00 H new ATOM 0 HB2 SER A 75 -4.493 -1.858 7.298 1.00 0.00 H new ATOM 0 HB3 SER A 75 -6.216 -1.843 7.615 1.00 0.00 H new ATOM 0 HG SER A 75 -4.967 -2.056 9.558 1.00 0.00 H new ATOM 1130 N CYS A 76 -7.125 -3.259 5.009 1.00 0.00 N ATOM 1131 CA CYS A 76 -8.445 -3.251 4.390 1.00 0.00 C ATOM 1132 C CYS A 76 -8.604 -4.429 3.432 1.00 0.00 C ATOM 1133 O CYS A 76 -9.621 -5.123 3.448 1.00 0.00 O ATOM 1134 CB CYS A 76 -8.672 -1.936 3.640 1.00 0.00 C ATOM 1135 SG CYS A 76 -9.111 -0.533 4.717 1.00 0.00 S ATOM 0 H CYS A 76 -6.384 -2.869 4.427 1.00 0.00 H new ATOM 0 HA CYS A 76 -9.190 -3.344 5.180 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -7.768 -1.686 3.085 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -9.466 -2.080 2.907 1.00 0.00 H new ATOM 0 HG CYS A 76 -8.030 0.098 5.070 1.00 0.00 H new ATOM 1140 N HIS A 77 -7.591 -4.648 2.600 1.00 0.00 N ATOM 1141 CA HIS A 77 -7.617 -5.743 1.636 1.00 0.00 C ATOM 1142 C HIS A 77 -7.897 -7.072 2.331 1.00 0.00 C ATOM 1143 O HIS A 77 -8.801 -7.811 1.940 1.00 0.00 O ATOM 1144 CB HIS A 77 -6.289 -5.818 0.882 1.00 0.00 C ATOM 1145 CG HIS A 77 -6.270 -6.858 -0.196 1.00 0.00 C ATOM 1146 ND1 HIS A 77 -5.517 -8.010 -0.117 1.00 0.00 N ATOM 1147 CD2 HIS A 77 -6.920 -6.915 -1.382 1.00 0.00 C ATOM 1148 CE1 HIS A 77 -5.703 -8.730 -1.209 1.00 0.00 C ATOM 1149 NE2 HIS A 77 -6.550 -8.088 -1.993 1.00 0.00 N ATOM 0 H HIS A 77 -6.742 -4.083 2.574 1.00 0.00 H new ATOM 0 HA HIS A 77 -8.420 -5.549 0.924 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -6.076 -4.845 0.440 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -5.489 -6.028 1.592 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -7.602 -6.176 -1.775 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -5.241 -9.682 -1.424 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -6.876 -8.411 -2.904 1.00 0.00 H new ATOM 1157 N THR A 78 -7.115 -7.371 3.364 1.00 0.00 N ATOM 1158 CA THR A 78 -7.277 -8.612 4.111 1.00 0.00 C ATOM 1159 C THR A 78 -8.578 -8.608 4.906 1.00 0.00 C ATOM 1160 O THR A 78 -9.326 -9.587 4.895 1.00 0.00 O ATOM 1161 CB THR A 78 -6.100 -8.844 5.077 1.00 0.00 C ATOM 1162 OG1 THR A 78 -4.864 -8.835 4.354 1.00 0.00 O ATOM 1163 CG2 THR A 78 -6.255 -10.167 5.811 1.00 0.00 C ATOM 0 H THR A 78 -6.363 -6.770 3.702 1.00 0.00 H new ATOM 0 HA THR A 78 -7.302 -9.420 3.380 1.00 0.00 H new ATOM 0 HB THR A 78 -6.097 -8.038 5.811 1.00 0.00 H new ATOM 0 HG1 THR A 78 -4.414 -7.974 4.486 1.00 0.00 H new ATOM 0 HG21 THR A 78 -5.412 -10.309 6.487 1.00 0.00 H new ATOM 0 HG22 THR A 78 -7.182 -10.159 6.384 1.00 0.00 H new ATOM 0 HG23 THR A 78 -6.282 -10.983 5.089 1.00 0.00 H new ATOM 1171 N LEU A 79 -8.843 -7.503 5.593 1.00 0.00 N ATOM 1172 CA LEU A 79 -10.056 -7.372 6.394 1.00 0.00 C ATOM 1173 C LEU A 79 -11.297 -7.652 5.552 1.00 0.00 C ATOM 1174 O LEU A 79 -12.069 -8.564 5.850 1.00 0.00 O ATOM 1175 CB LEU A 79 -10.142 -5.970 6.999 1.00 0.00 C ATOM 1176 CG LEU A 79 -11.459 -5.618 7.691 1.00 0.00 C ATOM 1177 CD1 LEU A 79 -11.683 -6.514 8.899 1.00 0.00 C ATOM 1178 CD2 LEU A 79 -11.470 -4.153 8.103 1.00 0.00 C ATOM 0 H LEU A 79 -8.235 -6.684 5.612 1.00 0.00 H new ATOM 0 HA LEU A 79 -10.012 -8.106 7.199 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -9.334 -5.857 7.721 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -9.965 -5.243 6.207 1.00 0.00 H new ATOM 0 HG LEU A 79 -12.273 -5.783 6.985 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -12.625 -6.249 9.379 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -11.720 -7.555 8.578 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -10.865 -6.381 9.607 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -12.415 -3.920 8.594 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -10.647 -3.962 8.791 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -11.356 -3.526 7.219 1.00 0.00 H new ATOM 1190 N LEU A 80 -11.481 -6.864 4.498 1.00 0.00 N ATOM 1191 CA LEU A 80 -12.627 -7.028 3.611 1.00 0.00 C ATOM 1192 C LEU A 80 -12.729 -8.466 3.114 1.00 0.00 C ATOM 1193 O LEU A 80 -13.814 -9.048 3.080 1.00 0.00 O ATOM 1194 CB LEU A 80 -12.517 -6.072 2.422 1.00 0.00 C ATOM 1195 CG LEU A 80 -12.834 -4.604 2.710 1.00 0.00 C ATOM 1196 CD1 LEU A 80 -12.102 -3.698 1.732 1.00 0.00 C ATOM 1197 CD2 LEU A 80 -14.335 -4.360 2.644 1.00 0.00 C ATOM 0 H LEU A 80 -10.851 -6.105 4.237 1.00 0.00 H new ATOM 0 HA LEU A 80 -13.529 -6.793 4.176 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -11.504 -6.133 2.025 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -13.188 -6.421 1.637 1.00 0.00 H new ATOM 0 HG LEU A 80 -12.491 -4.369 3.718 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -12.340 -2.657 1.952 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -11.027 -3.853 1.827 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -12.414 -3.934 0.714 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -14.542 -3.310 2.851 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -14.701 -4.612 1.649 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -14.838 -4.982 3.384 1.00 0.00 H new ATOM 1209 N LEU A 81 -11.592 -9.036 2.730 1.00 0.00 N ATOM 1210 CA LEU A 81 -11.552 -10.408 2.236 1.00 0.00 C ATOM 1211 C LEU A 81 -12.178 -11.368 3.244 1.00 0.00 C ATOM 1212 O LEU A 81 -12.759 -12.385 2.867 1.00 0.00 O ATOM 1213 CB LEU A 81 -10.109 -10.825 1.947 1.00 0.00 C ATOM 1214 CG LEU A 81 -9.542 -10.386 0.596 1.00 0.00 C ATOM 1215 CD1 LEU A 81 -8.022 -10.411 0.622 1.00 0.00 C ATOM 1216 CD2 LEU A 81 -10.073 -11.275 -0.519 1.00 0.00 C ATOM 0 H LEU A 81 -10.685 -8.569 2.751 1.00 0.00 H new ATOM 0 HA LEU A 81 -12.129 -10.452 1.312 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -9.471 -10.423 2.734 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -10.046 -11.911 2.009 1.00 0.00 H new ATOM 0 HG LEU A 81 -9.865 -9.363 0.403 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -7.636 -10.096 -0.348 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -7.660 -9.733 1.395 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -7.678 -11.423 0.838 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -9.659 -10.948 -1.473 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -9.780 -12.308 -0.331 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -11.160 -11.206 -0.552 1.00 0.00 H new ATOM 1228 N GLN A 82 -12.058 -11.034 4.524 1.00 0.00 N ATOM 1229 CA GLN A 82 -12.613 -11.866 5.585 1.00 0.00 C ATOM 1230 C GLN A 82 -13.861 -11.225 6.183 1.00 0.00 C ATOM 1231 O GLN A 82 -14.114 -11.335 7.383 1.00 0.00 O ATOM 1232 CB GLN A 82 -11.570 -12.097 6.680 1.00 0.00 C ATOM 1233 CG GLN A 82 -11.180 -10.831 7.426 1.00 0.00 C ATOM 1234 CD GLN A 82 -10.372 -11.116 8.677 1.00 0.00 C ATOM 1235 OE1 GLN A 82 -9.141 -11.099 8.652 1.00 0.00 O ATOM 1236 NE2 GLN A 82 -11.063 -11.380 9.780 1.00 0.00 N ATOM 0 H GLN A 82 -11.582 -10.194 4.852 1.00 0.00 H new ATOM 0 HA GLN A 82 -12.892 -12.826 5.150 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -11.959 -12.824 7.393 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -10.677 -12.535 6.233 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -10.602 -10.187 6.763 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -12.081 -10.282 7.698 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -12.083 -11.383 9.754 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -10.574 -11.579 10.653 1.00 0.00 H new