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 45 CYS SG : rot 144:sc= 0.915 USER MOD Set 1.2: A 47 ASN : amide:sc= -0.905 K(o=1.6,f=-0.023!) USER MOD Set 1.3: A 48 CYS SG : rot -56:sc= 0.921 USER MOD Set 1.4: A 50 HIS : no HD1:sc= 0 X(o=1.6,f=1.6) USER MOD Set 1.5: A 73 CYS SG : rot -127:sc= 0.765 USER MOD Set 1.6: A 76 CYS SG : rot 91:sc= -0.0689 USER MOD Set 2.1: A 29 CYS SG : rot -158:sc= 0.05 USER MOD Set 2.2: A 31 GLN : amide:sc= 0 X(o=3.3,f=3) USER MOD Set 2.3: A 32 CYS SG : rot -136:sc= -0.0101 USER MOD Set 2.4: A 53 CYS SG : rot 115:sc= 1.59 USER MOD Set 2.5: A 55 THR OG1 : rot -150:sc= 1.4 USER MOD Set 2.6: A 56 CYS SG : rot 86:sc= 0.266 USER MOD Single : A 27 THR OG1 : rot -82:sc= 0.114 USER MOD Single : A 28 HIS : no HD1:sc= -1.74 K(o=-1.7,f=-6!) 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 43 HIS : no HE2:sc= -0.176 X(o=-0.18,f=-0.09) USER MOD Single : A 44 HIS : no HD1:sc= -0.375 X(o=-0.38,f=-0.065) USER MOD Single : A 54 ASN : amide:sc= -0.0289 X(o=-0.029,f=0) USER MOD Single : A 57 SER OG : rot -34:sc= 1.01 USER MOD Single : A 58 SER OG : rot -79:sc= 0.757 USER MOD Single : A 59 ASN : amide:sc= 0 X(o=0,f=0) 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= -3.28! K(o=-3.3!,f=-1.3) USER MOD Single : A 78 THR OG1 : rot 85:sc= 0.586 USER MOD Single : A 82 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 358 N ALA A 26 2.261 12.180 10.299 1.00 0.00 N ATOM 359 CA ALA A 26 2.479 11.016 9.450 1.00 0.00 C ATOM 360 C ALA A 26 3.927 10.943 8.978 1.00 0.00 C ATOM 361 O ALA A 26 4.201 10.598 7.828 1.00 0.00 O ATOM 362 CB ALA A 26 1.535 11.049 8.257 1.00 0.00 C ATOM 0 HA ALA A 26 2.271 10.123 10.040 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.709 10.174 7.631 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.503 11.044 8.609 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.716 11.953 7.675 1.00 0.00 H new ATOM 368 N THR A 27 4.853 11.270 9.874 1.00 0.00 N ATOM 369 CA THR A 27 6.274 11.243 9.549 1.00 0.00 C ATOM 370 C THR A 27 6.733 9.831 9.206 1.00 0.00 C ATOM 371 O THR A 27 7.672 9.643 8.431 1.00 0.00 O ATOM 372 CB THR A 27 7.127 11.780 10.715 1.00 0.00 C ATOM 373 OG1 THR A 27 6.324 11.899 11.894 1.00 0.00 O ATOM 374 CG2 THR A 27 7.730 13.132 10.366 1.00 0.00 C ATOM 0 H THR A 27 4.644 11.557 10.830 1.00 0.00 H new ATOM 0 HA THR A 27 6.412 11.887 8.681 1.00 0.00 H new ATOM 0 HB THR A 27 7.938 11.075 10.898 1.00 0.00 H new ATOM 0 HG1 THR A 27 5.822 12.740 11.864 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.328 13.491 11.204 1.00 0.00 H new ATOM 0 HG22 THR A 27 8.364 13.031 9.485 1.00 0.00 H new ATOM 0 HG23 THR A 27 6.931 13.844 10.159 1.00 0.00 H new ATOM 382 N HIS A 28 6.066 8.839 9.788 1.00 0.00 N ATOM 383 CA HIS A 28 6.406 7.442 9.542 1.00 0.00 C ATOM 384 C HIS A 28 5.146 6.600 9.362 1.00 0.00 C ATOM 385 O HIS A 28 4.082 6.938 9.880 1.00 0.00 O ATOM 386 CB HIS A 28 7.243 6.888 10.696 1.00 0.00 C ATOM 387 CG HIS A 28 8.661 7.370 10.693 1.00 0.00 C ATOM 388 ND1 HIS A 28 9.003 8.701 10.812 1.00 0.00 N ATOM 389 CD2 HIS A 28 9.827 6.691 10.585 1.00 0.00 C ATOM 390 CE1 HIS A 28 10.319 8.819 10.777 1.00 0.00 C ATOM 391 NE2 HIS A 28 10.842 7.614 10.640 1.00 0.00 N ATOM 0 H HIS A 28 5.288 8.977 10.433 1.00 0.00 H new ATOM 0 HA HIS A 28 6.990 7.392 8.623 1.00 0.00 H new ATOM 0 HB2 HIS A 28 6.775 7.167 11.640 1.00 0.00 H new ATOM 0 HB3 HIS A 28 7.238 5.799 10.648 1.00 0.00 H new ATOM 0 HD2 HIS A 28 9.938 5.622 10.476 1.00 0.00 H new ATOM 0 HE1 HIS A 28 10.873 9.744 10.848 1.00 0.00 H new ATOM 0 HE2 HIS A 28 11.838 7.403 10.584 1.00 0.00 H new ATOM 399 N CYS A 29 5.275 5.503 8.623 1.00 0.00 N ATOM 400 CA CYS A 29 4.147 4.613 8.373 1.00 0.00 C ATOM 401 C CYS A 29 3.476 4.204 9.681 1.00 0.00 C ATOM 402 O CYS A 29 4.077 4.289 10.752 1.00 0.00 O ATOM 403 CB CYS A 29 4.612 3.369 7.614 1.00 0.00 C ATOM 404 SG CYS A 29 3.280 2.500 6.725 1.00 0.00 S ATOM 0 H CYS A 29 6.149 5.209 8.187 1.00 0.00 H new ATOM 0 HA CYS A 29 3.419 5.151 7.765 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.382 3.659 6.899 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.075 2.678 8.319 1.00 0.00 H new ATOM 0 HG CYS A 29 3.634 1.268 6.509 1.00 0.00 H new ATOM 409 N ARG A 30 2.228 3.759 9.585 1.00 0.00 N ATOM 410 CA ARG A 30 1.475 3.337 10.760 1.00 0.00 C ATOM 411 C ARG A 30 1.304 1.820 10.781 1.00 0.00 C ATOM 412 O ARG A 30 0.332 1.304 11.331 1.00 0.00 O ATOM 413 CB ARG A 30 0.104 4.016 10.785 1.00 0.00 C ATOM 414 CG ARG A 30 -0.188 4.752 12.082 1.00 0.00 C ATOM 415 CD ARG A 30 0.434 6.140 12.087 1.00 0.00 C ATOM 416 NE ARG A 30 -0.486 7.153 11.579 1.00 0.00 N ATOM 417 CZ ARG A 30 -1.521 7.619 12.271 1.00 0.00 C ATOM 418 NH1 ARG A 30 -1.765 7.165 13.492 1.00 0.00 N ATOM 419 NH2 ARG A 30 -2.313 8.542 11.740 1.00 0.00 N ATOM 0 H ARG A 30 1.717 3.681 8.706 1.00 0.00 H new ATOM 0 HA ARG A 30 2.036 3.634 11.646 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.042 4.720 9.956 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -0.668 3.263 10.623 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -1.266 4.835 12.220 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.198 4.176 12.923 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.734 6.399 13.102 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.339 6.134 11.479 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.326 7.523 10.642 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.158 6.456 13.903 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.560 7.525 14.020 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.128 8.894 10.801 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.107 8.899 12.271 1.00 0.00 H new ATOM 433 N GLN A 31 2.254 1.115 10.176 1.00 0.00 N ATOM 434 CA GLN A 31 2.207 -0.342 10.124 1.00 0.00 C ATOM 435 C GLN A 31 3.613 -0.932 10.109 1.00 0.00 C ATOM 436 O GLN A 31 3.959 -1.760 10.952 1.00 0.00 O ATOM 437 CB GLN A 31 1.434 -0.804 8.888 1.00 0.00 C ATOM 438 CG GLN A 31 1.509 -2.304 8.650 1.00 0.00 C ATOM 439 CD GLN A 31 0.572 -2.768 7.551 1.00 0.00 C ATOM 440 OE1 GLN A 31 -0.603 -2.400 7.525 1.00 0.00 O ATOM 441 NE2 GLN A 31 1.089 -3.580 6.636 1.00 0.00 N ATOM 0 H GLN A 31 3.065 1.528 9.715 1.00 0.00 H new ATOM 0 HA GLN A 31 1.694 -0.696 11.018 1.00 0.00 H new ATOM 0 HB2 GLN A 31 0.389 -0.513 8.993 1.00 0.00 H new ATOM 0 HB3 GLN A 31 1.823 -0.285 8.012 1.00 0.00 H new ATOM 0 HG2 GLN A 31 2.532 -2.576 8.389 1.00 0.00 H new ATOM 0 HG3 GLN A 31 1.266 -2.827 9.575 1.00 0.00 H new ATOM 0 HE21 GLN A 31 2.068 -3.859 6.697 1.00 0.00 H new ATOM 0 HE22 GLN A 31 0.507 -3.924 5.872 1.00 0.00 H new ATOM 450 N CYS A 32 4.420 -0.500 9.146 1.00 0.00 N ATOM 451 CA CYS A 32 5.789 -0.985 9.020 1.00 0.00 C ATOM 452 C CYS A 32 6.752 -0.112 9.820 1.00 0.00 C ATOM 453 O CYS A 32 7.837 -0.553 10.196 1.00 0.00 O ATOM 454 CB CYS A 32 6.210 -1.011 7.549 1.00 0.00 C ATOM 455 SG CYS A 32 6.475 0.638 6.822 1.00 0.00 S ATOM 0 H CYS A 32 4.149 0.186 8.441 1.00 0.00 H new ATOM 0 HA CYS A 32 5.827 -1.998 9.420 1.00 0.00 H new ATOM 0 HB2 CYS A 32 7.129 -1.589 7.455 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.445 -1.532 6.973 1.00 0.00 H new ATOM 0 HG CYS A 32 5.926 0.687 5.645 1.00 0.00 H new ATOM 460 N GLU A 33 6.345 1.127 10.075 1.00 0.00 N ATOM 461 CA GLU A 33 7.172 2.062 10.830 1.00 0.00 C ATOM 462 C GLU A 33 8.512 2.285 10.136 1.00 0.00 C ATOM 463 O GLU A 33 9.567 1.943 10.671 1.00 0.00 O ATOM 464 CB GLU A 33 7.401 1.542 12.251 1.00 0.00 C ATOM 465 CG GLU A 33 6.308 1.939 13.228 1.00 0.00 C ATOM 466 CD GLU A 33 6.790 2.926 14.273 1.00 0.00 C ATOM 467 OE1 GLU A 33 7.476 3.899 13.899 1.00 0.00 O ATOM 468 OE2 GLU A 33 6.479 2.725 15.466 1.00 0.00 O ATOM 0 H GLU A 33 5.449 1.507 9.770 1.00 0.00 H new ATOM 0 HA GLU A 33 6.645 3.015 10.880 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.475 0.455 12.223 1.00 0.00 H new ATOM 0 HB3 GLU A 33 8.357 1.917 12.616 1.00 0.00 H new ATOM 0 HG2 GLU A 33 5.475 2.376 12.677 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.928 1.046 13.725 1.00 0.00 H new ATOM 475 N LYS A 34 8.463 2.861 8.940 1.00 0.00 N ATOM 476 CA LYS A 34 9.672 3.132 8.170 1.00 0.00 C ATOM 477 C LYS A 34 9.697 4.580 7.689 1.00 0.00 C ATOM 478 O LYS A 34 8.717 5.076 7.136 1.00 0.00 O ATOM 479 CB LYS A 34 9.762 2.184 6.972 1.00 0.00 C ATOM 480 CG LYS A 34 10.146 0.764 7.349 1.00 0.00 C ATOM 481 CD LYS A 34 11.530 0.405 6.833 1.00 0.00 C ATOM 482 CE LYS A 34 12.277 -0.485 7.814 1.00 0.00 C ATOM 483 NZ LYS A 34 11.766 -1.883 7.794 1.00 0.00 N ATOM 0 H LYS A 34 7.598 3.150 8.482 1.00 0.00 H new ATOM 0 HA LYS A 34 10.531 2.968 8.820 1.00 0.00 H new ATOM 0 HB2 LYS A 34 8.800 2.168 6.459 1.00 0.00 H new ATOM 0 HB3 LYS A 34 10.494 2.574 6.265 1.00 0.00 H new ATOM 0 HG2 LYS A 34 10.121 0.655 8.433 1.00 0.00 H new ATOM 0 HG3 LYS A 34 9.413 0.068 6.942 1.00 0.00 H new ATOM 0 HD2 LYS A 34 11.441 -0.104 5.873 1.00 0.00 H new ATOM 0 HD3 LYS A 34 12.102 1.316 6.658 1.00 0.00 H new ATOM 0 HE2 LYS A 34 13.339 -0.483 7.570 1.00 0.00 H new ATOM 0 HE3 LYS A 34 12.181 -0.077 8.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 12.301 -2.458 8.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 10.758 -1.888 8.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 11.881 -2.281 6.840 1.00 0.00 H new ATOM 497 N GLU A 35 10.825 5.250 7.904 1.00 0.00 N ATOM 498 CA GLU A 35 10.977 6.640 7.491 1.00 0.00 C ATOM 499 C GLU A 35 10.608 6.815 6.021 1.00 0.00 C ATOM 500 O GLU A 35 11.129 6.117 5.151 1.00 0.00 O ATOM 501 CB GLU A 35 12.414 7.111 7.726 1.00 0.00 C ATOM 502 CG GLU A 35 12.608 8.603 7.513 1.00 0.00 C ATOM 503 CD GLU A 35 14.028 9.053 7.798 1.00 0.00 C ATOM 504 OE1 GLU A 35 14.914 8.182 7.919 1.00 0.00 O ATOM 505 OE2 GLU A 35 14.252 10.278 7.900 1.00 0.00 O ATOM 0 H GLU A 35 11.646 4.853 8.361 1.00 0.00 H new ATOM 0 HA GLU A 35 10.300 7.246 8.093 1.00 0.00 H new ATOM 0 HB2 GLU A 35 12.709 6.856 8.744 1.00 0.00 H new ATOM 0 HB3 GLU A 35 13.080 6.567 7.056 1.00 0.00 H new ATOM 0 HG2 GLU A 35 12.350 8.856 6.485 1.00 0.00 H new ATOM 0 HG3 GLU A 35 11.921 9.151 8.158 1.00 0.00 H new ATOM 512 N PHE A 36 9.704 7.751 5.751 1.00 0.00 N ATOM 513 CA PHE A 36 9.263 8.017 4.387 1.00 0.00 C ATOM 514 C PHE A 36 10.355 8.725 3.590 1.00 0.00 C ATOM 515 O PHE A 36 11.090 9.554 4.126 1.00 0.00 O ATOM 516 CB PHE A 36 7.990 8.867 4.397 1.00 0.00 C ATOM 517 CG PHE A 36 6.765 8.106 4.817 1.00 0.00 C ATOM 518 CD1 PHE A 36 6.316 7.025 4.077 1.00 0.00 C ATOM 519 CD2 PHE A 36 6.062 8.474 5.953 1.00 0.00 C ATOM 520 CE1 PHE A 36 5.190 6.323 4.461 1.00 0.00 C ATOM 521 CE2 PHE A 36 4.935 7.775 6.343 1.00 0.00 C ATOM 522 CZ PHE A 36 4.497 6.699 5.595 1.00 0.00 C ATOM 0 H PHE A 36 9.263 8.338 6.459 1.00 0.00 H new ATOM 0 HA PHE A 36 9.050 7.061 3.908 1.00 0.00 H new ATOM 0 HB2 PHE A 36 8.132 9.712 5.071 1.00 0.00 H new ATOM 0 HB3 PHE A 36 7.829 9.278 3.400 1.00 0.00 H new ATOM 0 HD1 PHE A 36 6.853 6.727 3.189 1.00 0.00 H new ATOM 0 HD2 PHE A 36 6.398 9.316 6.540 1.00 0.00 H new ATOM 0 HE1 PHE A 36 4.852 5.481 3.875 1.00 0.00 H new ATOM 0 HE2 PHE A 36 4.397 8.070 7.232 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.615 6.153 5.896 1.00 0.00 H new ATOM 532 N SER A 37 10.453 8.392 2.307 1.00 0.00 N ATOM 533 CA SER A 37 11.458 8.993 1.437 1.00 0.00 C ATOM 534 C SER A 37 10.862 9.333 0.074 1.00 0.00 C ATOM 535 O SER A 37 9.757 8.902 -0.257 1.00 0.00 O ATOM 536 CB SER A 37 12.646 8.045 1.265 1.00 0.00 C ATOM 537 OG SER A 37 12.931 7.359 2.472 1.00 0.00 O ATOM 0 H SER A 37 9.850 7.710 1.847 1.00 0.00 H new ATOM 0 HA SER A 37 11.803 9.916 1.904 1.00 0.00 H new ATOM 0 HB2 SER A 37 12.429 7.325 0.476 1.00 0.00 H new ATOM 0 HB3 SER A 37 13.523 8.610 0.948 1.00 0.00 H new ATOM 0 HG SER A 37 13.693 6.758 2.335 1.00 0.00 H new ATOM 543 N ILE A 38 11.602 10.109 -0.710 1.00 0.00 N ATOM 544 CA ILE A 38 11.148 10.507 -2.037 1.00 0.00 C ATOM 545 C ILE A 38 10.727 9.294 -2.861 1.00 0.00 C ATOM 546 O ILE A 38 9.654 9.282 -3.462 1.00 0.00 O ATOM 547 CB ILE A 38 12.244 11.275 -2.800 1.00 0.00 C ATOM 548 CG1 ILE A 38 12.666 12.518 -2.014 1.00 0.00 C ATOM 549 CG2 ILE A 38 11.752 11.661 -4.187 1.00 0.00 C ATOM 550 CD1 ILE A 38 11.539 13.501 -1.787 1.00 0.00 C ATOM 0 H ILE A 38 12.518 10.475 -0.450 1.00 0.00 H new ATOM 0 HA ILE A 38 10.289 11.162 -1.893 1.00 0.00 H new ATOM 0 HB ILE A 38 13.112 10.626 -2.911 1.00 0.00 H new ATOM 0 HG12 ILE A 38 13.067 12.209 -1.049 1.00 0.00 H new ATOM 0 HG13 ILE A 38 13.473 13.020 -2.549 1.00 0.00 H new ATOM 0 HG21 ILE A 38 12.537 12.203 -4.714 1.00 0.00 H new ATOM 0 HG22 ILE A 38 11.495 10.761 -4.745 1.00 0.00 H new ATOM 0 HG23 ILE A 38 10.871 12.296 -4.097 1.00 0.00 H new ATOM 0 HD11 ILE A 38 11.911 14.357 -1.224 1.00 0.00 H new ATOM 0 HD12 ILE A 38 11.152 13.839 -2.748 1.00 0.00 H new ATOM 0 HD13 ILE A 38 10.741 13.016 -1.225 1.00 0.00 H new ATOM 562 N SER A 39 11.580 8.274 -2.881 1.00 0.00 N ATOM 563 CA SER A 39 11.297 7.057 -3.632 1.00 0.00 C ATOM 564 C SER A 39 10.139 6.288 -3.004 1.00 0.00 C ATOM 565 O SER A 39 9.370 5.625 -3.700 1.00 0.00 O ATOM 566 CB SER A 39 12.542 6.169 -3.691 1.00 0.00 C ATOM 567 OG SER A 39 12.679 5.404 -2.506 1.00 0.00 O ATOM 0 H SER A 39 12.472 8.267 -2.386 1.00 0.00 H new ATOM 0 HA SER A 39 11.014 7.342 -4.645 1.00 0.00 H new ATOM 0 HB2 SER A 39 12.477 5.504 -4.552 1.00 0.00 H new ATOM 0 HB3 SER A 39 13.428 6.788 -3.832 1.00 0.00 H new ATOM 0 HG SER A 39 13.481 4.844 -2.569 1.00 0.00 H new ATOM 573 N ARG A 40 10.022 6.381 -1.683 1.00 0.00 N ATOM 574 CA ARG A 40 8.959 5.693 -0.960 1.00 0.00 C ATOM 575 C ARG A 40 7.881 6.677 -0.513 1.00 0.00 C ATOM 576 O ARG A 40 7.711 6.927 0.680 1.00 0.00 O ATOM 577 CB ARG A 40 9.532 4.961 0.255 1.00 0.00 C ATOM 578 CG ARG A 40 8.540 4.023 0.924 1.00 0.00 C ATOM 579 CD ARG A 40 8.840 2.569 0.596 1.00 0.00 C ATOM 580 NE ARG A 40 8.364 1.663 1.637 1.00 0.00 N ATOM 581 CZ ARG A 40 9.020 1.435 2.769 1.00 0.00 C ATOM 582 NH1 ARG A 40 10.174 2.044 3.005 1.00 0.00 N ATOM 583 NH2 ARG A 40 8.523 0.597 3.670 1.00 0.00 N ATOM 0 H ARG A 40 10.650 6.926 -1.092 1.00 0.00 H new ATOM 0 HA ARG A 40 8.506 4.966 -1.634 1.00 0.00 H new ATOM 0 HB2 ARG A 40 10.407 4.390 -0.055 1.00 0.00 H new ATOM 0 HB3 ARG A 40 9.873 5.696 0.984 1.00 0.00 H new ATOM 0 HG2 ARG A 40 8.572 4.168 2.004 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.529 4.269 0.599 1.00 0.00 H new ATOM 0 HD2 ARG A 40 8.372 2.308 -0.353 1.00 0.00 H new ATOM 0 HD3 ARG A 40 9.915 2.441 0.468 1.00 0.00 H new ATOM 0 HE ARG A 40 7.479 1.179 1.487 1.00 0.00 H new ATOM 0 HH11 ARG A 40 10.560 2.690 2.316 1.00 0.00 H new ATOM 0 HH12 ARG A 40 10.675 1.867 3.875 1.00 0.00 H new ATOM 0 HH21 ARG A 40 7.635 0.126 3.494 1.00 0.00 H new ATOM 0 HH22 ARG A 40 9.029 0.423 4.539 1.00 0.00 H new ATOM 597 N ARG A 41 7.157 7.231 -1.480 1.00 0.00 N ATOM 598 CA ARG A 41 6.097 8.188 -1.186 1.00 0.00 C ATOM 599 C ARG A 41 5.010 7.549 -0.326 1.00 0.00 C ATOM 600 O ARG A 41 4.984 6.332 -0.142 1.00 0.00 O ATOM 601 CB ARG A 41 5.487 8.720 -2.485 1.00 0.00 C ATOM 602 CG ARG A 41 6.360 9.744 -3.192 1.00 0.00 C ATOM 603 CD ARG A 41 5.547 10.942 -3.658 1.00 0.00 C ATOM 604 NE ARG A 41 4.422 10.546 -4.500 1.00 0.00 N ATOM 605 CZ ARG A 41 4.534 10.269 -5.794 1.00 0.00 C ATOM 606 NH1 ARG A 41 5.716 10.344 -6.391 1.00 0.00 N ATOM 607 NH2 ARG A 41 3.464 9.916 -6.494 1.00 0.00 N ATOM 0 H ARG A 41 7.285 7.034 -2.473 1.00 0.00 H new ATOM 0 HA ARG A 41 6.535 9.018 -0.631 1.00 0.00 H new ATOM 0 HB2 ARG A 41 5.303 7.884 -3.160 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.519 9.170 -2.265 1.00 0.00 H new ATOM 0 HG2 ARG A 41 7.149 10.078 -2.518 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.848 9.279 -4.048 1.00 0.00 H new ATOM 0 HD2 ARG A 41 5.176 11.488 -2.790 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.192 11.624 -4.212 1.00 0.00 H new ATOM 0 HE ARG A 41 3.499 10.478 -4.071 1.00 0.00 H new ATOM 0 HH11 ARG A 41 6.541 10.615 -5.856 1.00 0.00 H new ATOM 0 HH12 ARG A 41 5.800 10.131 -7.385 1.00 0.00 H new ATOM 0 HH21 ARG A 41 2.553 9.857 -6.039 1.00 0.00 H new ATOM 0 HH22 ARG A 41 3.552 9.704 -7.488 1.00 0.00 H new ATOM 621 N LYS A 42 4.115 8.379 0.199 1.00 0.00 N ATOM 622 CA LYS A 42 3.025 7.896 1.039 1.00 0.00 C ATOM 623 C LYS A 42 1.729 7.788 0.240 1.00 0.00 C ATOM 624 O LYS A 42 1.550 8.473 -0.767 1.00 0.00 O ATOM 625 CB LYS A 42 2.823 8.831 2.234 1.00 0.00 C ATOM 626 CG LYS A 42 2.621 10.284 1.842 1.00 0.00 C ATOM 627 CD LYS A 42 1.886 11.057 2.925 1.00 0.00 C ATOM 628 CE LYS A 42 2.854 11.790 3.841 1.00 0.00 C ATOM 629 NZ LYS A 42 2.777 13.266 3.662 1.00 0.00 N ATOM 0 H LYS A 42 4.123 9.389 0.058 1.00 0.00 H new ATOM 0 HA LYS A 42 3.291 6.903 1.402 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.958 8.494 2.806 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.689 8.758 2.892 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.589 10.749 1.655 1.00 0.00 H new ATOM 0 HG3 LYS A 42 2.057 10.336 0.911 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.206 11.774 2.464 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.276 10.371 3.513 1.00 0.00 H new ATOM 0 HE2 LYS A 42 2.634 11.538 4.878 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.871 11.452 3.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.452 13.729 4.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 3.012 13.509 2.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 1.814 13.592 3.879 1.00 0.00 H new ATOM 643 N HIS A 43 0.828 6.924 0.698 1.00 0.00 N ATOM 644 CA HIS A 43 -0.452 6.728 0.027 1.00 0.00 C ATOM 645 C HIS A 43 -1.607 6.838 1.017 1.00 0.00 C ATOM 646 O HIS A 43 -1.507 6.382 2.157 1.00 0.00 O ATOM 647 CB HIS A 43 -0.486 5.365 -0.664 1.00 0.00 C ATOM 648 CG HIS A 43 0.719 5.092 -1.511 1.00 0.00 C ATOM 649 ND1 HIS A 43 0.703 5.162 -2.888 1.00 0.00 N ATOM 650 CD2 HIS A 43 1.983 4.749 -1.168 1.00 0.00 C ATOM 651 CE1 HIS A 43 1.904 4.873 -3.356 1.00 0.00 C ATOM 652 NE2 HIS A 43 2.699 4.619 -2.332 1.00 0.00 N ATOM 0 H HIS A 43 0.961 6.349 1.530 1.00 0.00 H new ATOM 0 HA HIS A 43 -0.564 7.511 -0.723 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -0.572 4.585 0.093 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -1.379 5.305 -1.287 1.00 0.00 H new ATOM 0 HD1 HIS A 43 -0.110 5.400 -3.457 1.00 0.00 H new ATOM 0 HD2 HIS A 43 2.358 4.605 -0.166 1.00 0.00 H new ATOM 0 HE1 HIS A 43 2.188 4.849 -4.398 1.00 0.00 H new ATOM 660 N HIS A 44 -2.703 7.448 0.576 1.00 0.00 N ATOM 661 CA HIS A 44 -3.877 7.618 1.424 1.00 0.00 C ATOM 662 C HIS A 44 -4.964 6.613 1.055 1.00 0.00 C ATOM 663 O HIS A 44 -5.569 6.701 -0.014 1.00 0.00 O ATOM 664 CB HIS A 44 -4.420 9.042 1.300 1.00 0.00 C ATOM 665 CG HIS A 44 -5.019 9.568 2.568 1.00 0.00 C ATOM 666 ND1 HIS A 44 -5.498 10.854 2.697 1.00 0.00 N ATOM 667 CD2 HIS A 44 -5.216 8.972 3.767 1.00 0.00 C ATOM 668 CE1 HIS A 44 -5.962 11.027 3.922 1.00 0.00 C ATOM 669 NE2 HIS A 44 -5.803 9.900 4.591 1.00 0.00 N ATOM 0 H HIS A 44 -2.802 7.833 -0.364 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.577 7.440 2.457 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.612 9.704 0.988 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -5.175 9.067 0.514 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -4.959 7.956 4.027 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.397 11.936 4.310 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -6.073 9.744 5.562 1.00 0.00 H new ATOM 677 N CYS A 45 -5.207 5.657 1.946 1.00 0.00 N ATOM 678 CA CYS A 45 -6.219 4.634 1.715 1.00 0.00 C ATOM 679 C CYS A 45 -7.557 5.267 1.342 1.00 0.00 C ATOM 680 O CYS A 45 -7.906 6.340 1.834 1.00 0.00 O ATOM 681 CB CYS A 45 -6.386 3.761 2.960 1.00 0.00 C ATOM 682 SG CYS A 45 -7.127 2.130 2.631 1.00 0.00 S ATOM 0 H CYS A 45 -4.716 5.570 2.836 1.00 0.00 H new ATOM 0 HA CYS A 45 -5.887 4.011 0.884 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -5.410 3.618 3.424 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -7.007 4.291 3.682 1.00 0.00 H new ATOM 0 HG CYS A 45 -6.591 1.243 3.416 1.00 0.00 H new ATOM 687 N ARG A 46 -8.300 4.595 0.469 1.00 0.00 N ATOM 688 CA ARG A 46 -9.598 5.091 0.029 1.00 0.00 C ATOM 689 C ARG A 46 -10.729 4.400 0.785 1.00 0.00 C ATOM 690 O ARG A 46 -11.877 4.404 0.343 1.00 0.00 O ATOM 691 CB ARG A 46 -9.768 4.873 -1.475 1.00 0.00 C ATOM 692 CG ARG A 46 -9.113 5.949 -2.325 1.00 0.00 C ATOM 693 CD ARG A 46 -7.632 5.672 -2.531 1.00 0.00 C ATOM 694 NE ARG A 46 -6.916 6.850 -3.012 1.00 0.00 N ATOM 695 CZ ARG A 46 -6.977 7.287 -4.265 1.00 0.00 C ATOM 696 NH1 ARG A 46 -7.718 6.645 -5.159 1.00 0.00 N ATOM 697 NH2 ARG A 46 -6.297 8.367 -4.627 1.00 0.00 N ATOM 0 H ARG A 46 -8.025 3.705 0.052 1.00 0.00 H new ATOM 0 HA ARG A 46 -9.642 6.159 0.242 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -9.347 3.904 -1.743 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -10.832 4.834 -1.710 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -9.612 6.004 -3.293 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -9.239 6.920 -1.846 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.192 5.339 -1.591 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.512 4.858 -3.246 1.00 0.00 H new ATOM 0 HE ARG A 46 -6.337 7.366 -2.349 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -8.242 5.814 -4.885 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -7.763 6.982 -6.121 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -5.726 8.863 -3.943 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -6.345 8.701 -5.590 1.00 0.00 H new ATOM 711 N ASN A 47 -10.395 3.807 1.927 1.00 0.00 N ATOM 712 CA ASN A 47 -11.383 3.111 2.744 1.00 0.00 C ATOM 713 C ASN A 47 -11.298 3.560 4.200 1.00 0.00 C ATOM 714 O ASN A 47 -12.168 4.281 4.690 1.00 0.00 O ATOM 715 CB ASN A 47 -11.176 1.598 2.653 1.00 0.00 C ATOM 716 CG ASN A 47 -12.188 0.825 3.475 1.00 0.00 C ATOM 717 OD1 ASN A 47 -13.127 1.401 4.026 1.00 0.00 O ATOM 718 ND2 ASN A 47 -12.002 -0.487 3.562 1.00 0.00 N ATOM 0 H ASN A 47 -9.449 3.794 2.307 1.00 0.00 H new ATOM 0 HA ASN A 47 -12.373 3.359 2.362 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -11.245 1.287 1.611 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -10.171 1.351 2.994 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -12.651 -1.059 4.102 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -11.210 -0.922 3.089 1.00 0.00 H new ATOM 725 N CYS A 48 -10.244 3.130 4.886 1.00 0.00 N ATOM 726 CA CYS A 48 -10.044 3.487 6.285 1.00 0.00 C ATOM 727 C CYS A 48 -9.546 4.923 6.414 1.00 0.00 C ATOM 728 O CYS A 48 -9.777 5.584 7.426 1.00 0.00 O ATOM 729 CB CYS A 48 -9.048 2.529 6.940 1.00 0.00 C ATOM 730 SG CYS A 48 -7.383 2.567 6.201 1.00 0.00 S ATOM 0 H CYS A 48 -9.515 2.533 4.495 1.00 0.00 H new ATOM 0 HA CYS A 48 -11.004 3.407 6.795 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -8.969 2.773 8.000 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -9.440 1.514 6.875 1.00 0.00 H new ATOM 0 HG CYS A 48 -7.469 2.330 4.926 1.00 0.00 H new ATOM 735 N GLY A 49 -8.859 5.401 5.380 1.00 0.00 N ATOM 736 CA GLY A 49 -8.338 6.755 5.398 1.00 0.00 C ATOM 737 C GLY A 49 -7.116 6.895 6.283 1.00 0.00 C ATOM 738 O GLY A 49 -7.064 7.770 7.149 1.00 0.00 O ATOM 0 H GLY A 49 -8.654 4.874 4.531 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -8.083 7.056 4.382 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -9.115 7.435 5.747 1.00 0.00 H new ATOM 742 N HIS A 50 -6.129 6.031 6.068 1.00 0.00 N ATOM 743 CA HIS A 50 -4.901 6.061 6.855 1.00 0.00 C ATOM 744 C HIS A 50 -3.685 6.266 5.956 1.00 0.00 C ATOM 745 O HIS A 50 -3.770 6.110 4.737 1.00 0.00 O ATOM 746 CB HIS A 50 -4.749 4.765 7.652 1.00 0.00 C ATOM 747 CG HIS A 50 -5.532 4.752 8.928 1.00 0.00 C ATOM 748 ND1 HIS A 50 -4.945 4.847 10.172 1.00 0.00 N ATOM 749 CD2 HIS A 50 -6.864 4.655 9.149 1.00 0.00 C ATOM 750 CE1 HIS A 50 -5.881 4.808 11.103 1.00 0.00 C ATOM 751 NE2 HIS A 50 -7.055 4.692 10.508 1.00 0.00 N ATOM 0 H HIS A 50 -6.155 5.302 5.356 1.00 0.00 H new ATOM 0 HA HIS A 50 -4.963 6.899 7.549 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -5.067 3.927 7.032 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -3.695 4.610 7.881 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -7.633 4.565 8.396 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -5.715 4.862 12.169 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -7.957 4.639 10.982 1.00 0.00 H new ATOM 759 N ILE A 51 -2.557 6.615 6.565 1.00 0.00 N ATOM 760 CA ILE A 51 -1.325 6.840 5.820 1.00 0.00 C ATOM 761 C ILE A 51 -0.457 5.586 5.801 1.00 0.00 C ATOM 762 O ILE A 51 0.027 5.138 6.840 1.00 0.00 O ATOM 763 CB ILE A 51 -0.512 8.004 6.415 1.00 0.00 C ATOM 764 CG1 ILE A 51 -1.378 9.262 6.513 1.00 0.00 C ATOM 765 CG2 ILE A 51 0.726 8.271 5.571 1.00 0.00 C ATOM 766 CD1 ILE A 51 -1.934 9.718 5.182 1.00 0.00 C ATOM 0 H ILE A 51 -2.471 6.748 7.573 1.00 0.00 H new ATOM 0 HA ILE A 51 -1.615 7.094 4.800 1.00 0.00 H new ATOM 0 HB ILE A 51 -0.191 7.728 7.419 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -2.205 9.072 7.197 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -0.786 10.068 6.946 1.00 0.00 H new ATOM 0 HG21 ILE A 51 1.291 9.097 6.004 1.00 0.00 H new ATOM 0 HG22 ILE A 51 1.350 7.378 5.548 1.00 0.00 H new ATOM 0 HG23 ILE A 51 0.425 8.530 4.556 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -2.537 10.614 5.327 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -1.112 9.941 4.501 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -2.554 8.928 4.757 1.00 0.00 H new ATOM 778 N PHE A 52 -0.264 5.025 4.612 1.00 0.00 N ATOM 779 CA PHE A 52 0.547 3.823 4.456 1.00 0.00 C ATOM 780 C PHE A 52 1.468 3.940 3.245 1.00 0.00 C ATOM 781 O PHE A 52 1.211 4.722 2.329 1.00 0.00 O ATOM 782 CB PHE A 52 -0.350 2.592 4.311 1.00 0.00 C ATOM 783 CG PHE A 52 -1.171 2.301 5.535 1.00 0.00 C ATOM 784 CD1 PHE A 52 -0.559 1.978 6.735 1.00 0.00 C ATOM 785 CD2 PHE A 52 -2.555 2.350 5.485 1.00 0.00 C ATOM 786 CE1 PHE A 52 -1.312 1.709 7.862 1.00 0.00 C ATOM 787 CE2 PHE A 52 -3.313 2.083 6.609 1.00 0.00 C ATOM 788 CZ PHE A 52 -2.691 1.763 7.800 1.00 0.00 C ATOM 0 H PHE A 52 -0.658 5.383 3.742 1.00 0.00 H new ATOM 0 HA PHE A 52 1.163 3.713 5.349 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -1.017 2.737 3.462 1.00 0.00 H new ATOM 0 HB3 PHE A 52 0.270 1.725 4.085 1.00 0.00 H new ATOM 0 HD1 PHE A 52 0.519 1.936 6.790 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -3.047 2.600 4.557 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -0.823 1.457 8.791 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -4.391 2.124 6.556 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.281 1.556 8.680 1.00 0.00 H new ATOM 798 N CYS A 53 2.542 3.158 3.249 1.00 0.00 N ATOM 799 CA CYS A 53 3.503 3.174 2.152 1.00 0.00 C ATOM 800 C CYS A 53 3.100 2.186 1.062 1.00 0.00 C ATOM 801 O CYS A 53 2.062 1.532 1.155 1.00 0.00 O ATOM 802 CB CYS A 53 4.903 2.837 2.669 1.00 0.00 C ATOM 803 SG CYS A 53 5.039 1.186 3.427 1.00 0.00 S ATOM 0 H CYS A 53 2.769 2.505 3.999 1.00 0.00 H new ATOM 0 HA CYS A 53 3.512 4.176 1.724 1.00 0.00 H new ATOM 0 HB2 CYS A 53 5.610 2.905 1.842 1.00 0.00 H new ATOM 0 HB3 CYS A 53 5.198 3.587 3.403 1.00 0.00 H new ATOM 0 HG CYS A 53 5.833 0.445 2.713 1.00 0.00 H new ATOM 808 N ASN A 54 3.929 2.084 0.028 1.00 0.00 N ATOM 809 CA ASN A 54 3.659 1.176 -1.081 1.00 0.00 C ATOM 810 C ASN A 54 3.799 -0.278 -0.641 1.00 0.00 C ATOM 811 O ASN A 54 3.186 -1.176 -1.219 1.00 0.00 O ATOM 812 CB ASN A 54 4.610 1.462 -2.245 1.00 0.00 C ATOM 813 CG ASN A 54 4.122 0.866 -3.551 1.00 0.00 C ATOM 814 OD1 ASN A 54 3.477 1.542 -4.353 1.00 0.00 O ATOM 815 ND2 ASN A 54 4.428 -0.408 -3.771 1.00 0.00 N ATOM 0 H ASN A 54 4.793 2.619 -0.065 1.00 0.00 H new ATOM 0 HA ASN A 54 2.633 1.340 -1.410 1.00 0.00 H new ATOM 0 HB2 ASN A 54 4.724 2.540 -2.361 1.00 0.00 H new ATOM 0 HB3 ASN A 54 5.596 1.061 -2.012 1.00 0.00 H new ATOM 0 HD21 ASN A 54 4.126 -0.864 -4.632 1.00 0.00 H new ATOM 0 HD22 ASN A 54 4.965 -0.931 -3.079 1.00 0.00 H new ATOM 822 N THR A 55 4.611 -0.503 0.387 1.00 0.00 N ATOM 823 CA THR A 55 4.833 -1.847 0.906 1.00 0.00 C ATOM 824 C THR A 55 3.657 -2.309 1.758 1.00 0.00 C ATOM 825 O THR A 55 3.411 -3.507 1.899 1.00 0.00 O ATOM 826 CB THR A 55 6.122 -1.919 1.747 1.00 0.00 C ATOM 827 OG1 THR A 55 6.868 -0.706 1.604 1.00 0.00 O ATOM 828 CG2 THR A 55 6.979 -3.102 1.322 1.00 0.00 C ATOM 0 H THR A 55 5.126 0.229 0.877 1.00 0.00 H new ATOM 0 HA THR A 55 4.934 -2.506 0.044 1.00 0.00 H new ATOM 0 HB THR A 55 5.842 -2.051 2.792 1.00 0.00 H new ATOM 0 HG1 THR A 55 7.824 -0.896 1.706 1.00 0.00 H new ATOM 0 HG21 THR A 55 7.884 -3.133 1.929 1.00 0.00 H new ATOM 0 HG22 THR A 55 6.418 -4.026 1.460 1.00 0.00 H new ATOM 0 HG23 THR A 55 7.251 -2.996 0.272 1.00 0.00 H new ATOM 836 N CYS A 56 2.931 -1.351 2.325 1.00 0.00 N ATOM 837 CA CYS A 56 1.779 -1.659 3.165 1.00 0.00 C ATOM 838 C CYS A 56 0.482 -1.552 2.368 1.00 0.00 C ATOM 839 O CYS A 56 -0.513 -2.199 2.694 1.00 0.00 O ATOM 840 CB CYS A 56 1.732 -0.714 4.367 1.00 0.00 C ATOM 841 SG CYS A 56 3.081 -0.967 5.565 1.00 0.00 S ATOM 0 H CYS A 56 3.120 -0.354 2.218 1.00 0.00 H new ATOM 0 HA CYS A 56 1.883 -2.684 3.521 1.00 0.00 H new ATOM 0 HB2 CYS A 56 1.767 0.315 4.008 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.778 -0.841 4.878 1.00 0.00 H new ATOM 0 HG CYS A 56 4.127 -0.292 5.190 1.00 0.00 H new ATOM 846 N SER A 57 0.502 -0.731 1.323 1.00 0.00 N ATOM 847 CA SER A 57 -0.674 -0.537 0.482 1.00 0.00 C ATOM 848 C SER A 57 -0.349 -0.828 -0.980 1.00 0.00 C ATOM 849 O SER A 57 -0.418 0.059 -1.831 1.00 0.00 O ATOM 850 CB SER A 57 -1.198 0.894 0.625 1.00 0.00 C ATOM 851 OG SER A 57 -0.286 1.828 0.074 1.00 0.00 O ATOM 0 H SER A 57 1.318 -0.190 1.038 1.00 0.00 H new ATOM 0 HA SER A 57 -1.445 -1.234 0.811 1.00 0.00 H new ATOM 0 HB2 SER A 57 -2.162 0.983 0.124 1.00 0.00 H new ATOM 0 HB3 SER A 57 -1.364 1.121 1.678 1.00 0.00 H new ATOM 0 HG SER A 57 0.631 1.513 0.217 1.00 0.00 H new ATOM 857 N SER A 58 0.004 -2.078 -1.264 1.00 0.00 N ATOM 858 CA SER A 58 0.343 -2.487 -2.621 1.00 0.00 C ATOM 859 C SER A 58 -0.829 -3.209 -3.280 1.00 0.00 C ATOM 860 O SER A 58 -0.965 -3.208 -4.502 1.00 0.00 O ATOM 861 CB SER A 58 1.575 -3.394 -2.611 1.00 0.00 C ATOM 862 OG SER A 58 1.973 -3.697 -1.285 1.00 0.00 O ATOM 0 H SER A 58 0.062 -2.825 -0.572 1.00 0.00 H new ATOM 0 HA SER A 58 0.566 -1.590 -3.199 1.00 0.00 H new ATOM 0 HB2 SER A 58 1.356 -4.317 -3.148 1.00 0.00 H new ATOM 0 HB3 SER A 58 2.395 -2.905 -3.138 1.00 0.00 H new ATOM 0 HG SER A 58 2.466 -2.938 -0.910 1.00 0.00 H new ATOM 868 N ASN A 59 -1.673 -3.825 -2.458 1.00 0.00 N ATOM 869 CA ASN A 59 -2.833 -4.553 -2.960 1.00 0.00 C ATOM 870 C ASN A 59 -3.982 -3.597 -3.270 1.00 0.00 C ATOM 871 O ASN A 59 -3.982 -2.448 -2.830 1.00 0.00 O ATOM 872 CB ASN A 59 -3.287 -5.598 -1.938 1.00 0.00 C ATOM 873 CG ASN A 59 -2.157 -6.514 -1.509 1.00 0.00 C ATOM 874 OD1 ASN A 59 -1.534 -7.179 -2.336 1.00 0.00 O ATOM 875 ND2 ASN A 59 -1.889 -6.553 -0.209 1.00 0.00 N ATOM 0 H ASN A 59 -1.575 -3.835 -1.443 1.00 0.00 H new ATOM 0 HA ASN A 59 -2.543 -5.057 -3.882 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -3.694 -5.093 -1.062 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -4.093 -6.195 -2.366 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -1.140 -7.152 0.140 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -2.432 -5.984 0.441 1.00 0.00 H new ATOM 882 N GLU A 60 -4.958 -4.082 -4.031 1.00 0.00 N ATOM 883 CA GLU A 60 -6.112 -3.270 -4.400 1.00 0.00 C ATOM 884 C GLU A 60 -7.411 -4.046 -4.196 1.00 0.00 C ATOM 885 O GLU A 60 -7.396 -5.262 -3.998 1.00 0.00 O ATOM 886 CB GLU A 60 -6.000 -2.817 -5.857 1.00 0.00 C ATOM 887 CG GLU A 60 -4.757 -1.990 -6.143 1.00 0.00 C ATOM 888 CD GLU A 60 -3.856 -2.631 -7.180 1.00 0.00 C ATOM 889 OE1 GLU A 60 -3.389 -3.765 -6.941 1.00 0.00 O ATOM 890 OE2 GLU A 60 -3.617 -1.999 -8.230 1.00 0.00 O ATOM 0 H GLU A 60 -4.973 -5.031 -4.404 1.00 0.00 H new ATOM 0 HA GLU A 60 -6.128 -2.392 -3.754 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -5.999 -3.695 -6.503 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -6.883 -2.232 -6.116 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -5.055 -1.000 -6.488 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -4.198 -1.850 -5.218 1.00 0.00 H new ATOM 897 N LEU A 61 -8.531 -3.335 -4.245 1.00 0.00 N ATOM 898 CA LEU A 61 -9.840 -3.955 -4.066 1.00 0.00 C ATOM 899 C LEU A 61 -10.941 -3.085 -4.662 1.00 0.00 C ATOM 900 O LEU A 61 -10.899 -1.859 -4.564 1.00 0.00 O ATOM 901 CB LEU A 61 -10.112 -4.196 -2.580 1.00 0.00 C ATOM 902 CG LEU A 61 -11.006 -5.391 -2.246 1.00 0.00 C ATOM 903 CD1 LEU A 61 -10.370 -6.685 -2.730 1.00 0.00 C ATOM 904 CD2 LEU A 61 -11.275 -5.454 -0.750 1.00 0.00 C ATOM 0 H LEU A 61 -8.560 -2.328 -4.407 1.00 0.00 H new ATOM 0 HA LEU A 61 -9.837 -4.912 -4.589 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -9.156 -4.330 -2.073 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -10.570 -3.298 -2.165 1.00 0.00 H new ATOM 0 HG LEU A 61 -11.958 -5.263 -2.761 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -11.020 -7.524 -2.484 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -10.229 -6.640 -3.810 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -9.404 -6.820 -2.244 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -11.913 -6.310 -0.531 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -10.331 -5.558 -0.215 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -11.774 -4.539 -0.431 1.00 0.00 H new ATOM 916 N ALA A 62 -11.928 -3.728 -5.277 1.00 0.00 N ATOM 917 CA ALA A 62 -13.043 -3.013 -5.886 1.00 0.00 C ATOM 918 C ALA A 62 -14.103 -2.663 -4.846 1.00 0.00 C ATOM 919 O ALA A 62 -14.879 -3.521 -4.422 1.00 0.00 O ATOM 920 CB ALA A 62 -13.654 -3.842 -7.006 1.00 0.00 C ATOM 0 H ALA A 62 -11.978 -4.743 -5.367 1.00 0.00 H new ATOM 0 HA ALA A 62 -12.660 -2.083 -6.305 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -14.485 -3.295 -7.451 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -12.899 -4.038 -7.767 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -14.016 -4.788 -6.603 1.00 0.00 H new ATOM 926 N LEU A 63 -14.131 -1.399 -4.439 1.00 0.00 N ATOM 927 CA LEU A 63 -15.096 -0.936 -3.448 1.00 0.00 C ATOM 928 C LEU A 63 -16.367 -0.426 -4.122 1.00 0.00 C ATOM 929 O LEU A 63 -16.375 -0.074 -5.301 1.00 0.00 O ATOM 930 CB LEU A 63 -14.483 0.170 -2.588 1.00 0.00 C ATOM 931 CG LEU A 63 -13.617 -0.293 -1.416 1.00 0.00 C ATOM 932 CD1 LEU A 63 -12.939 0.895 -0.751 1.00 0.00 C ATOM 933 CD2 LEU A 63 -14.454 -1.066 -0.407 1.00 0.00 C ATOM 0 H LEU A 63 -13.497 -0.676 -4.780 1.00 0.00 H new ATOM 0 HA LEU A 63 -15.358 -1.780 -2.811 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -13.878 0.809 -3.231 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -15.291 0.787 -2.195 1.00 0.00 H new ATOM 0 HG LEU A 63 -12.843 -0.957 -1.801 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -12.327 0.546 0.081 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -12.307 1.406 -1.477 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -13.696 1.585 -0.380 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -13.821 -1.388 0.420 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -15.250 -0.425 -0.027 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -14.891 -1.940 -0.890 1.00 0.00 H new ATOM 945 N PRO A 64 -17.467 -0.384 -3.356 1.00 0.00 N ATOM 946 CA PRO A 64 -18.763 0.083 -3.856 1.00 0.00 C ATOM 947 C PRO A 64 -18.773 1.584 -4.125 1.00 0.00 C ATOM 948 O PRO A 64 -19.653 2.094 -4.819 1.00 0.00 O ATOM 949 CB PRO A 64 -19.728 -0.263 -2.720 1.00 0.00 C ATOM 950 CG PRO A 64 -18.879 -0.293 -1.497 1.00 0.00 C ATOM 951 CD PRO A 64 -17.530 -0.789 -1.941 1.00 0.00 C ATOM 0 HA PRO A 64 -19.023 -0.379 -4.809 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -20.520 0.481 -2.634 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -20.211 -1.225 -2.890 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -18.803 0.698 -1.051 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -19.307 -0.951 -0.741 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -16.725 -0.341 -1.358 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -17.442 -1.870 -1.828 1.00 0.00 H new ATOM 959 N SER A 65 -17.790 2.287 -3.571 1.00 0.00 N ATOM 960 CA SER A 65 -17.688 3.731 -3.748 1.00 0.00 C ATOM 961 C SER A 65 -17.144 4.071 -5.132 1.00 0.00 C ATOM 962 O SER A 65 -17.719 4.886 -5.854 1.00 0.00 O ATOM 963 CB SER A 65 -16.787 4.336 -2.670 1.00 0.00 C ATOM 964 OG SER A 65 -17.495 4.518 -1.456 1.00 0.00 O ATOM 0 H SER A 65 -17.053 1.880 -2.996 1.00 0.00 H new ATOM 0 HA SER A 65 -18.688 4.155 -3.655 1.00 0.00 H new ATOM 0 HB2 SER A 65 -15.930 3.684 -2.500 1.00 0.00 H new ATOM 0 HB3 SER A 65 -16.396 5.294 -3.014 1.00 0.00 H new ATOM 0 HG SER A 65 -16.896 4.904 -0.783 1.00 0.00 H new ATOM 970 N TYR A 66 -16.032 3.441 -5.495 1.00 0.00 N ATOM 971 CA TYR A 66 -15.408 3.678 -6.791 1.00 0.00 C ATOM 972 C TYR A 66 -15.767 2.572 -7.779 1.00 0.00 C ATOM 973 O TYR A 66 -16.068 1.440 -7.401 1.00 0.00 O ATOM 974 CB TYR A 66 -13.889 3.769 -6.640 1.00 0.00 C ATOM 975 CG TYR A 66 -13.437 4.886 -5.727 1.00 0.00 C ATOM 976 CD1 TYR A 66 -13.255 6.175 -6.212 1.00 0.00 C ATOM 977 CD2 TYR A 66 -13.191 4.652 -4.379 1.00 0.00 C ATOM 978 CE1 TYR A 66 -12.841 7.199 -5.381 1.00 0.00 C ATOM 979 CE2 TYR A 66 -12.779 5.670 -3.541 1.00 0.00 C ATOM 980 CZ TYR A 66 -12.605 6.942 -4.047 1.00 0.00 C ATOM 981 OH TYR A 66 -12.194 7.958 -3.215 1.00 0.00 O ATOM 0 H TYR A 66 -15.545 2.762 -4.910 1.00 0.00 H new ATOM 0 HA TYR A 66 -15.785 4.624 -7.180 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -13.513 2.821 -6.254 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -13.442 3.912 -7.624 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -13.440 6.380 -7.256 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -13.324 3.657 -3.980 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -12.703 8.195 -5.775 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -12.594 5.471 -2.496 1.00 0.00 H new ATOM 0 HH TYR A 66 -12.074 7.609 -2.307 1.00 0.00 H new ATOM 991 N PRO A 67 -15.734 2.907 -9.078 1.00 0.00 N ATOM 992 CA PRO A 67 -16.051 1.957 -10.148 1.00 0.00 C ATOM 993 C PRO A 67 -14.986 0.876 -10.299 1.00 0.00 C ATOM 994 O PRO A 67 -15.301 -0.297 -10.501 1.00 0.00 O ATOM 995 CB PRO A 67 -16.101 2.837 -11.400 1.00 0.00 C ATOM 996 CG PRO A 67 -15.231 4.002 -11.078 1.00 0.00 C ATOM 997 CD PRO A 67 -15.383 4.238 -9.601 1.00 0.00 C ATOM 0 HA PRO A 67 -16.977 1.417 -9.952 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -15.736 2.301 -12.276 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -17.120 3.153 -11.621 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -14.192 3.796 -11.335 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -15.531 4.882 -11.647 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -14.461 4.614 -9.157 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -16.161 4.971 -9.389 1.00 0.00 H new ATOM 1005 N LYS A 68 -13.724 1.278 -10.199 1.00 0.00 N ATOM 1006 CA LYS A 68 -12.611 0.344 -10.322 1.00 0.00 C ATOM 1007 C LYS A 68 -11.863 0.211 -8.999 1.00 0.00 C ATOM 1008 O LYS A 68 -11.919 1.087 -8.136 1.00 0.00 O ATOM 1009 CB LYS A 68 -11.649 0.806 -11.419 1.00 0.00 C ATOM 1010 CG LYS A 68 -11.394 2.303 -11.413 1.00 0.00 C ATOM 1011 CD LYS A 68 -10.105 2.652 -12.137 1.00 0.00 C ATOM 1012 CE LYS A 68 -10.293 3.839 -13.070 1.00 0.00 C ATOM 1013 NZ LYS A 68 -10.459 5.114 -12.319 1.00 0.00 N ATOM 0 H LYS A 68 -13.446 2.245 -10.033 1.00 0.00 H new ATOM 0 HA LYS A 68 -13.017 -0.632 -10.590 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -10.700 0.284 -11.302 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -12.053 0.519 -12.390 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -12.230 2.817 -11.888 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -11.343 2.660 -10.384 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -9.328 2.881 -11.408 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -9.762 1.789 -12.709 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -9.433 3.918 -13.735 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -11.167 3.672 -13.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -10.584 5.898 -12.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -11.295 5.048 -11.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -9.614 5.287 -11.738 1.00 0.00 H new ATOM 1027 N PRO A 69 -11.146 -0.910 -8.834 1.00 0.00 N ATOM 1028 CA PRO A 69 -10.372 -1.183 -7.619 1.00 0.00 C ATOM 1029 C PRO A 69 -9.158 -0.270 -7.488 1.00 0.00 C ATOM 1030 O PRO A 69 -8.281 -0.257 -8.353 1.00 0.00 O ATOM 1031 CB PRO A 69 -9.930 -2.638 -7.799 1.00 0.00 C ATOM 1032 CG PRO A 69 -9.924 -2.852 -9.274 1.00 0.00 C ATOM 1033 CD PRO A 69 -11.034 -1.998 -9.821 1.00 0.00 C ATOM 0 HA PRO A 69 -10.957 -1.010 -6.716 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -8.942 -2.808 -7.370 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -10.615 -3.324 -7.302 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -8.964 -2.568 -9.706 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -10.084 -3.903 -9.517 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -10.796 -1.617 -10.814 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -11.965 -2.558 -9.910 1.00 0.00 H new ATOM 1041 N VAL A 70 -9.112 0.494 -6.401 1.00 0.00 N ATOM 1042 CA VAL A 70 -8.004 1.409 -6.156 1.00 0.00 C ATOM 1043 C VAL A 70 -6.981 0.793 -5.208 1.00 0.00 C ATOM 1044 O VAL A 70 -7.126 -0.352 -4.781 1.00 0.00 O ATOM 1045 CB VAL A 70 -8.498 2.743 -5.564 1.00 0.00 C ATOM 1046 CG1 VAL A 70 -9.281 3.531 -6.604 1.00 0.00 C ATOM 1047 CG2 VAL A 70 -9.343 2.494 -4.324 1.00 0.00 C ATOM 0 H VAL A 70 -9.830 0.497 -5.676 1.00 0.00 H new ATOM 0 HA VAL A 70 -7.533 1.600 -7.120 1.00 0.00 H new ATOM 0 HB VAL A 70 -7.631 3.335 -5.272 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -9.622 4.470 -6.168 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -8.640 3.740 -7.460 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -10.143 2.948 -6.929 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -9.684 3.447 -3.919 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -10.206 1.883 -4.588 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -8.746 1.974 -3.575 1.00 0.00 H new ATOM 1057 N ARG A 71 -5.947 1.562 -4.882 1.00 0.00 N ATOM 1058 CA ARG A 71 -4.899 1.091 -3.984 1.00 0.00 C ATOM 1059 C ARG A 71 -5.327 1.234 -2.526 1.00 0.00 C ATOM 1060 O ARG A 71 -5.653 2.329 -2.068 1.00 0.00 O ATOM 1061 CB ARG A 71 -3.604 1.870 -4.224 1.00 0.00 C ATOM 1062 CG ARG A 71 -2.351 1.103 -3.835 1.00 0.00 C ATOM 1063 CD ARG A 71 -1.120 1.657 -4.535 1.00 0.00 C ATOM 1064 NE ARG A 71 -0.360 0.611 -5.215 1.00 0.00 N ATOM 1065 CZ ARG A 71 -0.717 0.084 -6.381 1.00 0.00 C ATOM 1066 NH1 ARG A 71 -1.816 0.503 -6.993 1.00 0.00 N ATOM 1067 NH2 ARG A 71 0.026 -0.863 -6.938 1.00 0.00 N ATOM 0 H ARG A 71 -5.813 2.513 -5.226 1.00 0.00 H new ATOM 0 HA ARG A 71 -4.725 0.035 -4.192 1.00 0.00 H new ATOM 0 HB2 ARG A 71 -3.542 2.139 -5.278 1.00 0.00 H new ATOM 0 HB3 ARG A 71 -3.640 2.801 -3.659 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -2.211 1.155 -2.755 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -2.473 0.050 -4.090 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -1.424 2.413 -5.259 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -0.481 2.153 -3.805 1.00 0.00 H new ATOM 0 HE ARG A 71 0.491 0.267 -4.770 1.00 0.00 H new ATOM 0 HH11 ARG A 71 -2.390 1.232 -6.569 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -2.088 0.097 -7.888 1.00 0.00 H new ATOM 0 HH21 ARG A 71 0.873 -1.188 -6.471 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -0.249 -1.267 -7.833 1.00 0.00 H new ATOM 1081 N VAL A 72 -5.325 0.119 -1.802 1.00 0.00 N ATOM 1082 CA VAL A 72 -5.712 0.119 -0.397 1.00 0.00 C ATOM 1083 C VAL A 72 -4.609 -0.466 0.478 1.00 0.00 C ATOM 1084 O VAL A 72 -3.550 -0.855 -0.017 1.00 0.00 O ATOM 1085 CB VAL A 72 -7.009 -0.681 -0.172 1.00 0.00 C ATOM 1086 CG1 VAL A 72 -8.212 0.097 -0.682 1.00 0.00 C ATOM 1087 CG2 VAL A 72 -6.919 -2.042 -0.846 1.00 0.00 C ATOM 0 H VAL A 72 -5.059 -0.796 -2.166 1.00 0.00 H new ATOM 0 HA VAL A 72 -5.881 1.158 -0.116 1.00 0.00 H new ATOM 0 HB VAL A 72 -7.137 -0.839 0.899 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -9.119 -0.484 -0.514 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -8.285 1.045 -0.149 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -8.096 0.289 -1.749 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -7.844 -2.594 -0.677 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -6.767 -1.908 -1.917 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -6.082 -2.601 -0.428 1.00 0.00 H new ATOM 1097 N CYS A 73 -4.864 -0.527 1.780 1.00 0.00 N ATOM 1098 CA CYS A 73 -3.893 -1.065 2.726 1.00 0.00 C ATOM 1099 C CYS A 73 -4.229 -2.508 3.089 1.00 0.00 C ATOM 1100 O CYS A 73 -5.384 -2.927 3.005 1.00 0.00 O ATOM 1101 CB CYS A 73 -3.851 -0.205 3.991 1.00 0.00 C ATOM 1102 SG CYS A 73 -5.349 -0.325 5.021 1.00 0.00 S ATOM 0 H CYS A 73 -5.735 -0.210 2.205 1.00 0.00 H new ATOM 0 HA CYS A 73 -2.912 -1.048 2.251 1.00 0.00 H new ATOM 0 HB2 CYS A 73 -2.988 -0.498 4.588 1.00 0.00 H new ATOM 0 HB3 CYS A 73 -3.702 0.836 3.705 1.00 0.00 H new ATOM 0 HG CYS A 73 -5.813 0.867 5.253 1.00 0.00 H new ATOM 1107 N ASP A 74 -3.213 -3.263 3.493 1.00 0.00 N ATOM 1108 CA ASP A 74 -3.401 -4.659 3.870 1.00 0.00 C ATOM 1109 C ASP A 74 -4.452 -4.789 4.967 1.00 0.00 C ATOM 1110 O ASP A 74 -5.125 -5.813 5.078 1.00 0.00 O ATOM 1111 CB ASP A 74 -2.077 -5.264 4.341 1.00 0.00 C ATOM 1112 CG ASP A 74 -2.033 -6.769 4.165 1.00 0.00 C ATOM 1113 OD1 ASP A 74 -2.451 -7.487 5.096 1.00 0.00 O ATOM 1114 OD2 ASP A 74 -1.581 -7.229 3.095 1.00 0.00 O ATOM 0 H ASP A 74 -2.251 -2.932 3.568 1.00 0.00 H new ATOM 0 HA ASP A 74 -3.749 -5.203 2.992 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -1.256 -4.812 3.785 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -1.923 -5.019 5.392 1.00 0.00 H new ATOM 1119 N SER A 75 -4.587 -3.743 5.777 1.00 0.00 N ATOM 1120 CA SER A 75 -5.554 -3.742 6.869 1.00 0.00 C ATOM 1121 C SER A 75 -6.981 -3.759 6.331 1.00 0.00 C ATOM 1122 O SER A 75 -7.900 -4.246 6.991 1.00 0.00 O ATOM 1123 CB SER A 75 -5.347 -2.516 7.761 1.00 0.00 C ATOM 1124 OG SER A 75 -5.035 -2.898 9.089 1.00 0.00 O ATOM 0 H SER A 75 -4.039 -2.886 5.698 1.00 0.00 H new ATOM 0 HA SER A 75 -5.397 -4.644 7.461 1.00 0.00 H new ATOM 0 HB2 SER A 75 -4.543 -1.901 7.358 1.00 0.00 H new ATOM 0 HB3 SER A 75 -6.249 -1.904 7.758 1.00 0.00 H new ATOM 0 HG SER A 75 -4.906 -2.097 9.638 1.00 0.00 H new ATOM 1130 N CYS A 76 -7.160 -3.224 5.128 1.00 0.00 N ATOM 1131 CA CYS A 76 -8.474 -3.176 4.500 1.00 0.00 C ATOM 1132 C CYS A 76 -8.655 -4.337 3.526 1.00 0.00 C ATOM 1133 O CYS A 76 -9.694 -4.998 3.518 1.00 0.00 O ATOM 1134 CB CYS A 76 -8.663 -1.846 3.766 1.00 0.00 C ATOM 1135 SG CYS A 76 -8.971 -0.427 4.865 1.00 0.00 S ATOM 0 H CYS A 76 -6.410 -2.817 4.568 1.00 0.00 H new ATOM 0 HA CYS A 76 -9.227 -3.262 5.284 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -7.774 -1.643 3.169 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -9.498 -1.942 3.072 1.00 0.00 H new ATOM 0 HG CYS A 76 -7.839 0.126 5.187 1.00 0.00 H new ATOM 1140 N HIS A 77 -7.636 -4.580 2.708 1.00 0.00 N ATOM 1141 CA HIS A 77 -7.681 -5.662 1.731 1.00 0.00 C ATOM 1142 C HIS A 77 -8.020 -6.988 2.404 1.00 0.00 C ATOM 1143 O HIS A 77 -8.981 -7.660 2.028 1.00 0.00 O ATOM 1144 CB HIS A 77 -6.342 -5.774 1.001 1.00 0.00 C ATOM 1145 CG HIS A 77 -6.377 -6.702 -0.174 1.00 0.00 C ATOM 1146 ND1 HIS A 77 -5.762 -7.936 -0.177 1.00 0.00 N ATOM 1147 CD2 HIS A 77 -6.960 -6.571 -1.389 1.00 0.00 C ATOM 1148 CE1 HIS A 77 -5.963 -8.523 -1.343 1.00 0.00 C ATOM 1149 NE2 HIS A 77 -6.688 -7.716 -2.097 1.00 0.00 N ATOM 0 H HIS A 77 -6.769 -4.042 2.702 1.00 0.00 H new ATOM 0 HA HIS A 77 -8.463 -5.433 1.007 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -6.038 -4.784 0.662 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -5.582 -6.118 1.703 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -7.532 -5.724 -1.737 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -5.597 -9.497 -1.631 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -6.996 -7.911 -3.050 1.00 0.00 H new ATOM 1157 N THR A 78 -7.225 -7.360 3.402 1.00 0.00 N ATOM 1158 CA THR A 78 -7.439 -8.606 4.127 1.00 0.00 C ATOM 1159 C THR A 78 -8.767 -8.586 4.875 1.00 0.00 C ATOM 1160 O THR A 78 -9.542 -9.541 4.813 1.00 0.00 O ATOM 1161 CB THR A 78 -6.301 -8.876 5.130 1.00 0.00 C ATOM 1162 OG1 THR A 78 -5.033 -8.651 4.504 1.00 0.00 O ATOM 1163 CG2 THR A 78 -6.368 -10.303 5.653 1.00 0.00 C ATOM 0 H THR A 78 -6.426 -6.815 3.727 1.00 0.00 H new ATOM 0 HA THR A 78 -7.455 -9.404 3.385 1.00 0.00 H new ATOM 0 HB THR A 78 -6.417 -8.192 5.971 1.00 0.00 H new ATOM 0 HG1 THR A 78 -4.806 -7.699 4.558 1.00 0.00 H new ATOM 0 HG21 THR A 78 -5.555 -10.470 6.359 1.00 0.00 H new ATOM 0 HG22 THR A 78 -7.323 -10.462 6.154 1.00 0.00 H new ATOM 0 HG23 THR A 78 -6.275 -11.000 4.821 1.00 0.00 H new ATOM 1171 N LEU A 79 -9.025 -7.491 5.583 1.00 0.00 N ATOM 1172 CA LEU A 79 -10.261 -7.346 6.344 1.00 0.00 C ATOM 1173 C LEU A 79 -11.478 -7.590 5.457 1.00 0.00 C ATOM 1174 O LEU A 79 -12.254 -8.517 5.692 1.00 0.00 O ATOM 1175 CB LEU A 79 -10.340 -5.950 6.964 1.00 0.00 C ATOM 1176 CG LEU A 79 -11.607 -5.640 7.761 1.00 0.00 C ATOM 1177 CD1 LEU A 79 -11.762 -6.615 8.918 1.00 0.00 C ATOM 1178 CD2 LEU A 79 -11.581 -4.206 8.269 1.00 0.00 C ATOM 0 H LEU A 79 -8.395 -6.691 5.646 1.00 0.00 H new ATOM 0 HA LEU A 79 -10.259 -8.091 7.140 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -9.480 -5.817 7.621 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -10.248 -5.214 6.165 1.00 0.00 H new ATOM 0 HG LEU A 79 -12.466 -5.754 7.099 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -12.669 -6.379 9.474 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -11.828 -7.632 8.531 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -10.900 -6.534 9.580 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -12.491 -4.004 8.834 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -10.714 -4.064 8.914 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -11.519 -3.521 7.423 1.00 0.00 H new ATOM 1190 N LEU A 80 -11.637 -6.754 4.437 1.00 0.00 N ATOM 1191 CA LEU A 80 -12.759 -6.880 3.513 1.00 0.00 C ATOM 1192 C LEU A 80 -12.855 -8.300 2.963 1.00 0.00 C ATOM 1193 O LEU A 80 -13.948 -8.847 2.814 1.00 0.00 O ATOM 1194 CB LEU A 80 -12.611 -5.884 2.362 1.00 0.00 C ATOM 1195 CG LEU A 80 -12.752 -4.407 2.730 1.00 0.00 C ATOM 1196 CD1 LEU A 80 -12.061 -3.530 1.697 1.00 0.00 C ATOM 1197 CD2 LEU A 80 -14.220 -4.027 2.858 1.00 0.00 C ATOM 0 H LEU A 80 -11.004 -5.982 4.229 1.00 0.00 H new ATOM 0 HA LEU A 80 -13.675 -6.660 4.061 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -11.633 -6.032 1.904 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -13.357 -6.122 1.604 1.00 0.00 H new ATOM 0 HG LEU A 80 -12.270 -4.246 3.694 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -12.172 -2.482 1.976 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -11.002 -3.784 1.654 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -12.513 -3.695 0.719 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -14.301 -2.972 3.120 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -14.726 -4.205 1.909 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -14.686 -4.631 3.636 1.00 0.00 H new ATOM 1209 N LEU A 81 -11.703 -8.892 2.665 1.00 0.00 N ATOM 1210 CA LEU A 81 -11.656 -10.249 2.134 1.00 0.00 C ATOM 1211 C LEU A 81 -12.218 -11.248 3.141 1.00 0.00 C ATOM 1212 O LEU A 81 -13.059 -12.080 2.801 1.00 0.00 O ATOM 1213 CB LEU A 81 -10.219 -10.627 1.771 1.00 0.00 C ATOM 1214 CG LEU A 81 -9.689 -10.061 0.453 1.00 0.00 C ATOM 1215 CD1 LEU A 81 -8.173 -10.177 0.394 1.00 0.00 C ATOM 1216 CD2 LEU A 81 -10.326 -10.777 -0.729 1.00 0.00 C ATOM 0 H LEU A 81 -10.790 -8.453 2.782 1.00 0.00 H new ATOM 0 HA LEU A 81 -12.272 -10.282 1.235 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -9.563 -10.295 2.576 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -10.150 -11.714 1.731 1.00 0.00 H new ATOM 0 HG LEU A 81 -9.955 -9.005 0.400 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -7.813 -9.769 -0.551 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -7.733 -9.619 1.221 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -7.885 -11.226 0.470 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -9.937 -10.361 -1.659 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -10.090 -11.840 -0.680 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -11.407 -10.643 -0.696 1.00 0.00 H new ATOM 1228 N GLN A 82 -11.748 -11.158 4.381 1.00 0.00 N ATOM 1229 CA GLN A 82 -12.205 -12.052 5.438 1.00 0.00 C ATOM 1230 C GLN A 82 -13.281 -11.386 6.288 1.00 0.00 C ATOM 1231 O GLN A 82 -13.275 -11.498 7.514 1.00 0.00 O ATOM 1232 CB GLN A 82 -11.030 -12.476 6.320 1.00 0.00 C ATOM 1233 CG GLN A 82 -9.826 -12.970 5.535 1.00 0.00 C ATOM 1234 CD GLN A 82 -9.385 -14.358 5.954 1.00 0.00 C ATOM 1235 OE1 GLN A 82 -9.818 -15.359 5.382 1.00 0.00 O ATOM 1236 NE2 GLN A 82 -8.519 -14.427 6.959 1.00 0.00 N ATOM 0 H GLN A 82 -11.051 -10.475 4.678 1.00 0.00 H new ATOM 0 HA GLN A 82 -12.636 -12.937 4.969 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -10.728 -11.631 6.939 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -11.360 -13.264 6.996 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -10.067 -12.975 4.472 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -8.998 -12.274 5.670 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -8.186 -13.572 7.405 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -8.187 -15.335 7.285 1.00 0.00 H new