USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 466 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 48 CYS SG : rot -131:sc= -0.312 USER MOD Set 1.2: A 51 CYS SG : rot -124:sc= 0.536 USER MOD Set 1.3: A 70 CYS SG : rot 149:sc= -1.28 USER MOD Set 1.4: A 73 CYS SG : rot -67:sc= 1.68 USER MOD Set 2.1: A 39 ASN : amide:sc= -0.455 X(o=-0.12,f=-0.13) USER MOD Set 2.2: A 43 THR OG1 : rot -48:sc= 0.334 USER MOD Set 3.1: A 31 CYS SG : rot 140:sc= 0.429 USER MOD Set 3.2: A 34 CYS SG : rot -70:sc= 1.93 USER MOD Set 3.3: A 84 CYS SG : rot 155:sc= -0.0395 USER MOD Set 3.4: A 87 CYS SG : rot -137:sc= 1.66 USER MOD Single : A 28 MET CE :methyl -152:sc=-0.00142 (180deg=-0.16) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.0383 X(o=-0.038,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 GLN : amide:sc= -0.0923 K(o=-0.092,f=-4!) USER MOD Single : A 47 HIS : no HD1:sc= -0.972 X(o=-0.97,f=-1) USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 50 TYR OH : rot 180:sc= 0.0211 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl -176:sc= -0.882 (180deg=-0.897) USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 78 SER OG : rot 180:sc= 0 USER MOD Single : A 82 SER OG : rot 180:sc= 0 USER MOD Single : A 92 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 381 N MET A 28 18.404 22.218 -10.681 1.00 0.00 N ATOM 382 CA MET A 28 17.956 20.832 -10.620 1.00 0.00 C ATOM 383 C MET A 28 18.576 20.010 -11.746 1.00 0.00 C ATOM 384 O MET A 28 18.322 20.263 -12.924 1.00 0.00 O ATOM 385 CB MET A 28 16.430 20.762 -10.703 1.00 0.00 C ATOM 386 CG MET A 28 15.726 21.476 -9.561 1.00 0.00 C ATOM 387 SD MET A 28 16.455 21.103 -7.954 1.00 0.00 S ATOM 388 CE MET A 28 16.262 19.323 -7.901 1.00 0.00 C ATOM 0 HA MET A 28 18.280 20.414 -9.667 1.00 0.00 H new ATOM 0 HB2 MET A 28 16.105 21.198 -11.648 1.00 0.00 H new ATOM 0 HB3 MET A 28 16.122 19.716 -10.712 1.00 0.00 H new ATOM 0 HG2 MET A 28 15.764 22.552 -9.732 1.00 0.00 H new ATOM 0 HG3 MET A 28 14.674 21.191 -9.553 1.00 0.00 H new ATOM 0 HE1 MET A 28 16.183 18.996 -6.864 1.00 0.00 H new ATOM 0 HE2 MET A 28 15.359 19.039 -8.441 1.00 0.00 H new ATOM 0 HE3 MET A 28 17.127 18.849 -8.366 1.00 0.00 H new ATOM 398 N ASP A 29 19.390 19.028 -11.376 1.00 0.00 N ATOM 399 CA ASP A 29 20.046 18.169 -12.355 1.00 0.00 C ATOM 400 C ASP A 29 19.886 16.698 -11.982 1.00 0.00 C ATOM 401 O ASP A 29 19.343 16.370 -10.927 1.00 0.00 O ATOM 402 CB ASP A 29 21.530 18.522 -12.462 1.00 0.00 C ATOM 403 CG ASP A 29 22.158 18.006 -13.742 1.00 0.00 C ATOM 404 OD1 ASP A 29 21.897 18.597 -14.811 1.00 0.00 O ATOM 405 OD2 ASP A 29 22.910 17.011 -13.674 1.00 0.00 O ATOM 0 H ASP A 29 19.612 18.807 -10.405 1.00 0.00 H new ATOM 0 HA ASP A 29 19.571 18.334 -13.322 1.00 0.00 H new ATOM 0 HB2 ASP A 29 21.647 19.605 -12.414 1.00 0.00 H new ATOM 0 HB3 ASP A 29 22.062 18.106 -11.606 1.00 0.00 H new ATOM 410 N THR A 30 20.363 15.816 -12.855 1.00 0.00 N ATOM 411 CA THR A 30 20.271 14.381 -12.619 1.00 0.00 C ATOM 412 C THR A 30 21.337 13.917 -11.633 1.00 0.00 C ATOM 413 O THR A 30 22.491 14.340 -11.706 1.00 0.00 O ATOM 414 CB THR A 30 20.418 13.585 -13.929 1.00 0.00 C ATOM 415 OG1 THR A 30 19.536 14.115 -14.925 1.00 0.00 O ATOM 416 CG2 THR A 30 20.112 12.112 -13.705 1.00 0.00 C ATOM 0 H THR A 30 20.817 16.071 -13.732 1.00 0.00 H new ATOM 0 HA THR A 30 19.283 14.193 -12.198 1.00 0.00 H new ATOM 0 HB THR A 30 21.449 13.677 -14.271 1.00 0.00 H new ATOM 0 HG1 THR A 30 19.636 13.605 -15.756 1.00 0.00 H new ATOM 0 HG21 THR A 30 20.223 11.570 -14.644 1.00 0.00 H new ATOM 0 HG22 THR A 30 20.804 11.705 -12.968 1.00 0.00 H new ATOM 0 HG23 THR A 30 19.090 12.004 -13.342 1.00 0.00 H new ATOM 424 N CYS A 31 20.944 13.044 -10.711 1.00 0.00 N ATOM 425 CA CYS A 31 21.866 12.521 -9.710 1.00 0.00 C ATOM 426 C CYS A 31 23.143 12.001 -10.365 1.00 0.00 C ATOM 427 O CYS A 31 23.176 11.751 -11.570 1.00 0.00 O ATOM 428 CB CYS A 31 21.200 11.402 -8.908 1.00 0.00 C ATOM 429 SG CYS A 31 22.208 10.775 -7.527 1.00 0.00 S ATOM 0 H CYS A 31 19.993 12.684 -10.637 1.00 0.00 H new ATOM 0 HA CYS A 31 22.130 13.335 -9.035 1.00 0.00 H new ATOM 0 HB2 CYS A 31 20.251 11.767 -8.515 1.00 0.00 H new ATOM 0 HB3 CYS A 31 20.970 10.575 -9.580 1.00 0.00 H new ATOM 0 HG CYS A 31 21.445 10.555 -6.498 1.00 0.00 H new ATOM 434 N GLU A 32 24.190 11.841 -9.563 1.00 0.00 N ATOM 435 CA GLU A 32 25.469 11.352 -10.065 1.00 0.00 C ATOM 436 C GLU A 32 25.825 10.010 -9.431 1.00 0.00 C ATOM 437 O GLU A 32 26.488 9.177 -10.048 1.00 0.00 O ATOM 438 CB GLU A 32 26.576 12.370 -9.784 1.00 0.00 C ATOM 439 CG GLU A 32 26.288 13.752 -10.346 1.00 0.00 C ATOM 440 CD GLU A 32 27.551 14.541 -10.630 1.00 0.00 C ATOM 441 OE1 GLU A 32 28.333 14.116 -11.506 1.00 0.00 O ATOM 442 OE2 GLU A 32 27.757 15.585 -9.975 1.00 0.00 O ATOM 0 H GLU A 32 24.178 12.043 -8.563 1.00 0.00 H new ATOM 0 HA GLU A 32 25.378 11.213 -11.142 1.00 0.00 H new ATOM 0 HB2 GLU A 32 26.721 12.448 -8.707 1.00 0.00 H new ATOM 0 HB3 GLU A 32 27.511 12.003 -10.206 1.00 0.00 H new ATOM 0 HG2 GLU A 32 25.711 13.653 -11.266 1.00 0.00 H new ATOM 0 HG3 GLU A 32 25.669 14.306 -9.640 1.00 0.00 H new ATOM 449 N ARG A 33 25.379 9.809 -8.195 1.00 0.00 N ATOM 450 CA ARG A 33 25.651 8.570 -7.477 1.00 0.00 C ATOM 451 C ARG A 33 24.867 7.408 -8.080 1.00 0.00 C ATOM 452 O ARG A 33 25.380 6.295 -8.200 1.00 0.00 O ATOM 453 CB ARG A 33 25.296 8.725 -5.997 1.00 0.00 C ATOM 454 CG ARG A 33 26.103 7.822 -5.079 1.00 0.00 C ATOM 455 CD ARG A 33 25.408 7.623 -3.741 1.00 0.00 C ATOM 456 NE ARG A 33 26.158 6.731 -2.861 1.00 0.00 N ATOM 457 CZ ARG A 33 27.157 7.135 -2.084 1.00 0.00 C ATOM 458 NH1 ARG A 33 27.523 8.409 -2.077 1.00 0.00 N ATOM 459 NH2 ARG A 33 27.792 6.263 -1.311 1.00 0.00 N ATOM 0 H ARG A 33 24.828 10.488 -7.670 1.00 0.00 H new ATOM 0 HA ARG A 33 26.715 8.353 -7.568 1.00 0.00 H new ATOM 0 HB2 ARG A 33 25.452 9.762 -5.701 1.00 0.00 H new ATOM 0 HB3 ARG A 33 24.236 8.512 -5.862 1.00 0.00 H new ATOM 0 HG2 ARG A 33 26.254 6.855 -5.559 1.00 0.00 H new ATOM 0 HG3 ARG A 33 27.090 8.255 -4.917 1.00 0.00 H new ATOM 0 HD2 ARG A 33 25.279 8.589 -3.253 1.00 0.00 H new ATOM 0 HD3 ARG A 33 24.412 7.214 -3.908 1.00 0.00 H new ATOM 0 HE ARG A 33 25.901 5.744 -2.842 1.00 0.00 H new ATOM 0 HH11 ARG A 33 27.037 9.082 -2.669 1.00 0.00 H new ATOM 0 HH12 ARG A 33 28.290 8.716 -1.479 1.00 0.00 H new ATOM 0 HH21 ARG A 33 27.513 5.282 -1.313 1.00 0.00 H new ATOM 0 HH22 ARG A 33 28.559 6.574 -0.715 1.00 0.00 H new ATOM 473 N CYS A 34 23.622 7.674 -8.458 1.00 0.00 N ATOM 474 CA CYS A 34 22.766 6.652 -9.048 1.00 0.00 C ATOM 475 C CYS A 34 22.562 6.907 -10.538 1.00 0.00 C ATOM 476 O CYS A 34 22.046 6.054 -11.259 1.00 0.00 O ATOM 477 CB CYS A 34 21.412 6.617 -8.335 1.00 0.00 C ATOM 478 SG CYS A 34 20.426 8.135 -8.537 1.00 0.00 S ATOM 0 H CYS A 34 23.183 8.590 -8.366 1.00 0.00 H new ATOM 0 HA CYS A 34 23.258 5.687 -8.927 1.00 0.00 H new ATOM 0 HB2 CYS A 34 20.837 5.771 -8.711 1.00 0.00 H new ATOM 0 HB3 CYS A 34 21.578 6.443 -7.272 1.00 0.00 H new ATOM 0 HG CYS A 34 20.987 9.107 -7.881 1.00 0.00 H new ATOM 483 N ASN A 35 22.972 8.087 -10.993 1.00 0.00 N ATOM 484 CA ASN A 35 22.835 8.454 -12.397 1.00 0.00 C ATOM 485 C ASN A 35 21.366 8.503 -12.805 1.00 0.00 C ATOM 486 O ASN A 35 21.004 8.100 -13.910 1.00 0.00 O ATOM 487 CB ASN A 35 23.589 7.461 -13.283 1.00 0.00 C ATOM 488 CG ASN A 35 25.094 7.579 -13.133 1.00 0.00 C ATOM 489 OD1 ASN A 35 25.764 6.633 -12.720 1.00 0.00 O ATOM 490 ND2 ASN A 35 25.631 8.746 -13.469 1.00 0.00 N ATOM 0 H ASN A 35 23.402 8.805 -10.409 1.00 0.00 H new ATOM 0 HA ASN A 35 23.265 9.447 -12.530 1.00 0.00 H new ATOM 0 HB2 ASN A 35 23.280 6.446 -13.031 1.00 0.00 H new ATOM 0 HB3 ASN A 35 23.316 7.628 -14.325 1.00 0.00 H new ATOM 0 HD21 ASN A 35 26.638 8.886 -13.389 1.00 0.00 H new ATOM 0 HD22 ASN A 35 25.036 9.503 -13.807 1.00 0.00 H new ATOM 497 N GLY A 36 20.523 8.999 -11.905 1.00 0.00 N ATOM 498 CA GLY A 36 19.103 9.092 -12.190 1.00 0.00 C ATOM 499 C GLY A 36 18.412 7.744 -12.139 1.00 0.00 C ATOM 500 O GLY A 36 17.431 7.512 -12.846 1.00 0.00 O ATOM 0 H GLY A 36 20.798 9.338 -10.983 1.00 0.00 H new ATOM 0 HA2 GLY A 36 18.635 9.764 -11.471 1.00 0.00 H new ATOM 0 HA3 GLY A 36 18.962 9.532 -13.177 1.00 0.00 H new ATOM 504 N LYS A 37 18.925 6.850 -11.300 1.00 0.00 N ATOM 505 CA LYS A 37 18.352 5.516 -11.158 1.00 0.00 C ATOM 506 C LYS A 37 17.481 5.428 -9.909 1.00 0.00 C ATOM 507 O LYS A 37 16.324 5.015 -9.974 1.00 0.00 O ATOM 508 CB LYS A 37 19.463 4.466 -11.094 1.00 0.00 C ATOM 509 CG LYS A 37 20.251 4.335 -12.386 1.00 0.00 C ATOM 510 CD LYS A 37 19.489 3.532 -13.426 1.00 0.00 C ATOM 511 CE LYS A 37 19.529 2.043 -13.121 1.00 0.00 C ATOM 512 NZ LYS A 37 20.702 1.379 -13.754 1.00 0.00 N ATOM 0 H LYS A 37 19.737 7.025 -10.708 1.00 0.00 H new ATOM 0 HA LYS A 37 17.727 5.321 -12.029 1.00 0.00 H new ATOM 0 HB2 LYS A 37 20.147 4.722 -10.285 1.00 0.00 H new ATOM 0 HB3 LYS A 37 19.024 3.499 -10.846 1.00 0.00 H new ATOM 0 HG2 LYS A 37 20.471 5.327 -12.781 1.00 0.00 H new ATOM 0 HG3 LYS A 37 21.207 3.853 -12.182 1.00 0.00 H new ATOM 0 HD2 LYS A 37 18.453 3.870 -13.460 1.00 0.00 H new ATOM 0 HD3 LYS A 37 19.916 3.714 -14.412 1.00 0.00 H new ATOM 0 HE2 LYS A 37 19.566 1.894 -12.042 1.00 0.00 H new ATOM 0 HE3 LYS A 37 18.611 1.575 -13.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 20.694 0.365 -13.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 20.654 1.499 -14.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 21.579 1.808 -13.396 1.00 0.00 H new ATOM 526 N GLY A 38 18.046 5.821 -8.771 1.00 0.00 N ATOM 527 CA GLY A 38 17.306 5.779 -7.523 1.00 0.00 C ATOM 528 C GLY A 38 17.812 4.702 -6.584 1.00 0.00 C ATOM 529 O GLY A 38 17.078 4.228 -5.719 1.00 0.00 O ATOM 0 H GLY A 38 19.002 6.167 -8.691 1.00 0.00 H new ATOM 0 HA2 GLY A 38 17.376 6.749 -7.030 1.00 0.00 H new ATOM 0 HA3 GLY A 38 16.251 5.605 -7.735 1.00 0.00 H new ATOM 533 N ASN A 39 19.072 4.313 -6.757 1.00 0.00 N ATOM 534 CA ASN A 39 19.675 3.282 -5.919 1.00 0.00 C ATOM 535 C ASN A 39 21.195 3.415 -5.903 1.00 0.00 C ATOM 536 O ASN A 39 21.786 4.001 -6.809 1.00 0.00 O ATOM 537 CB ASN A 39 19.279 1.892 -6.420 1.00 0.00 C ATOM 538 CG ASN A 39 19.988 1.517 -7.707 1.00 0.00 C ATOM 539 OD1 ASN A 39 19.491 1.779 -8.802 1.00 0.00 O ATOM 540 ND2 ASN A 39 21.158 0.901 -7.579 1.00 0.00 N ATOM 0 H ASN A 39 19.694 4.696 -7.469 1.00 0.00 H new ATOM 0 HA ASN A 39 19.305 3.413 -4.902 1.00 0.00 H new ATOM 0 HB2 ASN A 39 19.510 1.153 -5.653 1.00 0.00 H new ATOM 0 HB3 ASN A 39 18.201 1.860 -6.580 1.00 0.00 H new ATOM 0 HD21 ASN A 39 21.683 0.625 -8.409 1.00 0.00 H new ATOM 0 HD22 ASN A 39 21.532 0.704 -6.651 1.00 0.00 H new ATOM 547 N GLU A 40 21.820 2.867 -4.866 1.00 0.00 N ATOM 548 CA GLU A 40 23.271 2.925 -4.732 1.00 0.00 C ATOM 549 C GLU A 40 23.953 2.184 -5.878 1.00 0.00 C ATOM 550 O GLU A 40 23.500 1.130 -6.327 1.00 0.00 O ATOM 551 CB GLU A 40 23.706 2.326 -3.392 1.00 0.00 C ATOM 552 CG GLU A 40 23.441 3.236 -2.204 1.00 0.00 C ATOM 553 CD GLU A 40 22.059 3.036 -1.614 1.00 0.00 C ATOM 554 OE1 GLU A 40 21.298 2.205 -2.153 1.00 0.00 O ATOM 555 OE2 GLU A 40 21.737 3.711 -0.614 1.00 0.00 O ATOM 0 H GLU A 40 21.345 2.378 -4.107 1.00 0.00 H new ATOM 0 HA GLU A 40 23.572 3.972 -4.769 1.00 0.00 H new ATOM 0 HB2 GLU A 40 23.184 1.382 -3.239 1.00 0.00 H new ATOM 0 HB3 GLU A 40 24.771 2.098 -3.434 1.00 0.00 H new ATOM 0 HG2 GLU A 40 24.191 3.051 -1.435 1.00 0.00 H new ATOM 0 HG3 GLU A 40 23.553 4.275 -2.515 1.00 0.00 H new ATOM 562 N PRO A 41 25.069 2.747 -6.365 1.00 0.00 N ATOM 563 CA PRO A 41 25.838 2.157 -7.465 1.00 0.00 C ATOM 564 C PRO A 41 26.549 0.872 -7.052 1.00 0.00 C ATOM 565 O PRO A 41 27.372 0.341 -7.795 1.00 0.00 O ATOM 566 CB PRO A 41 26.858 3.246 -7.808 1.00 0.00 C ATOM 567 CG PRO A 41 27.011 4.031 -6.551 1.00 0.00 C ATOM 568 CD PRO A 41 25.666 4.002 -5.878 1.00 0.00 C ATOM 0 HA PRO A 41 25.200 1.872 -8.302 1.00 0.00 H new ATOM 0 HB2 PRO A 41 27.808 2.814 -8.123 1.00 0.00 H new ATOM 0 HB3 PRO A 41 26.507 3.874 -8.627 1.00 0.00 H new ATOM 0 HG2 PRO A 41 27.778 3.596 -5.910 1.00 0.00 H new ATOM 0 HG3 PRO A 41 27.318 5.055 -6.765 1.00 0.00 H new ATOM 0 HD2 PRO A 41 25.760 4.008 -4.792 1.00 0.00 H new ATOM 0 HD3 PRO A 41 25.061 4.867 -6.150 1.00 0.00 H new ATOM 576 N GLY A 42 26.223 0.378 -5.862 1.00 0.00 N ATOM 577 CA GLY A 42 26.840 -0.841 -5.371 1.00 0.00 C ATOM 578 C GLY A 42 25.831 -1.799 -4.768 1.00 0.00 C ATOM 579 O GLY A 42 26.197 -2.718 -4.035 1.00 0.00 O ATOM 0 H GLY A 42 25.543 0.799 -5.229 1.00 0.00 H new ATOM 0 HA2 GLY A 42 27.362 -1.336 -6.190 1.00 0.00 H new ATOM 0 HA3 GLY A 42 27.590 -0.589 -4.621 1.00 0.00 H new ATOM 583 N THR A 43 24.556 -1.584 -5.075 1.00 0.00 N ATOM 584 CA THR A 43 23.491 -2.433 -4.557 1.00 0.00 C ATOM 585 C THR A 43 22.863 -3.267 -5.667 1.00 0.00 C ATOM 586 O THR A 43 23.183 -3.096 -6.844 1.00 0.00 O ATOM 587 CB THR A 43 22.392 -1.600 -3.871 1.00 0.00 C ATOM 588 OG1 THR A 43 22.004 -0.510 -4.716 1.00 0.00 O ATOM 589 CG2 THR A 43 22.875 -1.062 -2.533 1.00 0.00 C ATOM 0 H THR A 43 24.236 -0.828 -5.680 1.00 0.00 H new ATOM 0 HA THR A 43 23.946 -3.097 -3.822 1.00 0.00 H new ATOM 0 HB THR A 43 21.533 -2.248 -3.695 1.00 0.00 H new ATOM 0 HG1 THR A 43 22.804 -0.047 -5.041 1.00 0.00 H new ATOM 0 HG21 THR A 43 22.081 -0.477 -2.068 1.00 0.00 H new ATOM 0 HG22 THR A 43 23.142 -1.894 -1.881 1.00 0.00 H new ATOM 0 HG23 THR A 43 23.748 -0.429 -2.689 1.00 0.00 H new ATOM 597 N LYS A 44 21.965 -4.170 -5.287 1.00 0.00 N ATOM 598 CA LYS A 44 21.289 -5.030 -6.250 1.00 0.00 C ATOM 599 C LYS A 44 19.816 -4.653 -6.377 1.00 0.00 C ATOM 600 O LYS A 44 19.257 -3.993 -5.502 1.00 0.00 O ATOM 601 CB LYS A 44 21.417 -6.497 -5.833 1.00 0.00 C ATOM 602 CG LYS A 44 20.201 -7.337 -6.183 1.00 0.00 C ATOM 603 CD LYS A 44 20.450 -8.814 -5.924 1.00 0.00 C ATOM 604 CE LYS A 44 19.590 -9.690 -6.822 1.00 0.00 C ATOM 605 NZ LYS A 44 19.868 -11.138 -6.615 1.00 0.00 N ATOM 0 H LYS A 44 21.689 -4.325 -4.317 1.00 0.00 H new ATOM 0 HA LYS A 44 21.766 -4.892 -7.220 1.00 0.00 H new ATOM 0 HB2 LYS A 44 22.296 -6.927 -6.313 1.00 0.00 H new ATOM 0 HB3 LYS A 44 21.585 -6.547 -4.757 1.00 0.00 H new ATOM 0 HG2 LYS A 44 19.346 -7.003 -5.596 1.00 0.00 H new ATOM 0 HG3 LYS A 44 19.945 -7.189 -7.232 1.00 0.00 H new ATOM 0 HD2 LYS A 44 21.503 -9.042 -6.092 1.00 0.00 H new ATOM 0 HD3 LYS A 44 20.237 -9.042 -4.880 1.00 0.00 H new ATOM 0 HE2 LYS A 44 18.537 -9.490 -6.623 1.00 0.00 H new ATOM 0 HE3 LYS A 44 19.772 -9.431 -7.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 19.262 -11.701 -7.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 20.867 -11.334 -6.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 19.670 -11.392 -5.626 1.00 0.00 H new ATOM 619 N VAL A 45 19.193 -5.079 -7.471 1.00 0.00 N ATOM 620 CA VAL A 45 17.785 -4.788 -7.711 1.00 0.00 C ATOM 621 C VAL A 45 17.038 -6.033 -8.176 1.00 0.00 C ATOM 622 O VAL A 45 17.582 -6.856 -8.912 1.00 0.00 O ATOM 623 CB VAL A 45 17.612 -3.677 -8.763 1.00 0.00 C ATOM 624 CG1 VAL A 45 16.143 -3.318 -8.925 1.00 0.00 C ATOM 625 CG2 VAL A 45 18.430 -2.452 -8.383 1.00 0.00 C ATOM 0 H VAL A 45 19.641 -5.627 -8.205 1.00 0.00 H new ATOM 0 HA VAL A 45 17.367 -4.449 -6.763 1.00 0.00 H new ATOM 0 HB VAL A 45 17.978 -4.048 -9.721 1.00 0.00 H new ATOM 0 HG11 VAL A 45 16.041 -2.531 -9.672 1.00 0.00 H new ATOM 0 HG12 VAL A 45 15.587 -4.198 -9.247 1.00 0.00 H new ATOM 0 HG13 VAL A 45 15.747 -2.967 -7.972 1.00 0.00 H new ATOM 0 HG21 VAL A 45 18.296 -1.677 -9.137 1.00 0.00 H new ATOM 0 HG22 VAL A 45 18.097 -2.078 -7.415 1.00 0.00 H new ATOM 0 HG23 VAL A 45 19.484 -2.722 -8.324 1.00 0.00 H new ATOM 635 N GLN A 46 15.789 -6.164 -7.742 1.00 0.00 N ATOM 636 CA GLN A 46 14.967 -7.310 -8.114 1.00 0.00 C ATOM 637 C GLN A 46 13.838 -6.889 -9.049 1.00 0.00 C ATOM 638 O GLN A 46 13.176 -5.876 -8.823 1.00 0.00 O ATOM 639 CB GLN A 46 14.389 -7.977 -6.864 1.00 0.00 C ATOM 640 CG GLN A 46 15.426 -8.256 -5.789 1.00 0.00 C ATOM 641 CD GLN A 46 14.802 -8.524 -4.433 1.00 0.00 C ATOM 642 OE1 GLN A 46 15.215 -7.951 -3.423 1.00 0.00 O ATOM 643 NE2 GLN A 46 13.803 -9.397 -4.402 1.00 0.00 N ATOM 0 H GLN A 46 15.324 -5.491 -7.133 1.00 0.00 H new ATOM 0 HA GLN A 46 15.601 -8.025 -8.638 1.00 0.00 H new ATOM 0 HB2 GLN A 46 13.610 -7.338 -6.448 1.00 0.00 H new ATOM 0 HB3 GLN A 46 13.913 -8.915 -7.150 1.00 0.00 H new ATOM 0 HG2 GLN A 46 16.028 -9.115 -6.084 1.00 0.00 H new ATOM 0 HG3 GLN A 46 16.102 -7.405 -5.712 1.00 0.00 H new ATOM 0 HE21 GLN A 46 13.493 -9.848 -5.263 1.00 0.00 H new ATOM 0 HE22 GLN A 46 13.345 -9.617 -3.517 1.00 0.00 H new ATOM 652 N HIS A 47 13.624 -7.674 -10.100 1.00 0.00 N ATOM 653 CA HIS A 47 12.575 -7.383 -11.070 1.00 0.00 C ATOM 654 C HIS A 47 11.210 -7.320 -10.392 1.00 0.00 C ATOM 655 O HIS A 47 10.846 -8.210 -9.622 1.00 0.00 O ATOM 656 CB HIS A 47 12.561 -8.443 -12.172 1.00 0.00 C ATOM 657 CG HIS A 47 11.404 -8.312 -13.115 1.00 0.00 C ATOM 658 ND1 HIS A 47 11.455 -7.558 -14.268 1.00 0.00 N ATOM 659 CD2 HIS A 47 10.162 -8.847 -13.071 1.00 0.00 C ATOM 660 CE1 HIS A 47 10.293 -7.632 -14.892 1.00 0.00 C ATOM 661 NE2 HIS A 47 9.491 -8.409 -14.186 1.00 0.00 N ATOM 0 H HIS A 47 14.163 -8.516 -10.301 1.00 0.00 H new ATOM 0 HA HIS A 47 12.786 -6.410 -11.514 1.00 0.00 H new ATOM 0 HB2 HIS A 47 13.490 -8.378 -12.739 1.00 0.00 H new ATOM 0 HB3 HIS A 47 12.535 -9.432 -11.714 1.00 0.00 H new ATOM 0 HD2 HIS A 47 9.771 -9.497 -12.302 1.00 0.00 H new ATOM 0 HE1 HIS A 47 10.042 -7.141 -15.821 1.00 0.00 H new ATOM 0 HE2 HIS A 47 8.529 -8.645 -14.430 1.00 0.00 H new ATOM 669 N CYS A 48 10.458 -6.263 -10.681 1.00 0.00 N ATOM 670 CA CYS A 48 9.134 -6.082 -10.098 1.00 0.00 C ATOM 671 C CYS A 48 8.077 -6.823 -10.911 1.00 0.00 C ATOM 672 O CYS A 48 8.216 -6.994 -12.123 1.00 0.00 O ATOM 673 CB CYS A 48 8.786 -4.595 -10.023 1.00 0.00 C ATOM 674 SG CYS A 48 7.210 -4.242 -9.179 1.00 0.00 S ATOM 0 H CYS A 48 10.744 -5.518 -11.316 1.00 0.00 H new ATOM 0 HA CYS A 48 9.148 -6.496 -9.090 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.589 -4.071 -9.505 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.743 -4.191 -11.035 1.00 0.00 H new ATOM 0 HG CYS A 48 6.495 -3.441 -9.912 1.00 0.00 H new ATOM 679 N HIS A 49 7.019 -7.261 -10.236 1.00 0.00 N ATOM 680 CA HIS A 49 5.936 -7.983 -10.896 1.00 0.00 C ATOM 681 C HIS A 49 4.736 -7.070 -11.127 1.00 0.00 C ATOM 682 O HIS A 49 4.172 -7.035 -12.221 1.00 0.00 O ATOM 683 CB HIS A 49 5.518 -9.193 -10.059 1.00 0.00 C ATOM 684 CG HIS A 49 6.674 -9.984 -9.529 1.00 0.00 C ATOM 685 ND1 HIS A 49 7.302 -9.692 -8.336 1.00 0.00 N ATOM 686 CD2 HIS A 49 7.316 -11.062 -10.037 1.00 0.00 C ATOM 687 CE1 HIS A 49 8.280 -10.556 -8.134 1.00 0.00 C ATOM 688 NE2 HIS A 49 8.310 -11.399 -9.150 1.00 0.00 N ATOM 0 H HIS A 49 6.888 -7.129 -9.233 1.00 0.00 H new ATOM 0 HA HIS A 49 6.299 -8.328 -11.864 1.00 0.00 H new ATOM 0 HB2 HIS A 49 4.908 -8.852 -9.223 1.00 0.00 H new ATOM 0 HB3 HIS A 49 4.890 -9.845 -10.666 1.00 0.00 H new ATOM 0 HD2 HIS A 49 7.089 -11.564 -10.966 1.00 0.00 H new ATOM 0 HE1 HIS A 49 8.943 -10.571 -7.282 1.00 0.00 H new ATOM 0 HE2 HIS A 49 8.964 -12.174 -9.259 1.00 0.00 H new ATOM 696 N TYR A 50 4.351 -6.334 -10.091 1.00 0.00 N ATOM 697 CA TYR A 50 3.216 -5.423 -10.180 1.00 0.00 C ATOM 698 C TYR A 50 3.132 -4.791 -11.566 1.00 0.00 C ATOM 699 O TYR A 50 2.127 -4.927 -12.264 1.00 0.00 O ATOM 700 CB TYR A 50 3.326 -4.331 -9.115 1.00 0.00 C ATOM 701 CG TYR A 50 2.657 -4.691 -7.807 1.00 0.00 C ATOM 702 CD1 TYR A 50 2.986 -5.862 -7.135 1.00 0.00 C ATOM 703 CD2 TYR A 50 1.696 -3.861 -7.244 1.00 0.00 C ATOM 704 CE1 TYR A 50 2.378 -6.196 -5.941 1.00 0.00 C ATOM 705 CE2 TYR A 50 1.083 -4.186 -6.049 1.00 0.00 C ATOM 706 CZ TYR A 50 1.427 -5.354 -5.402 1.00 0.00 C ATOM 707 OH TYR A 50 0.818 -5.682 -4.212 1.00 0.00 O ATOM 0 H TYR A 50 4.808 -6.350 -9.179 1.00 0.00 H new ATOM 0 HA TYR A 50 2.307 -5.999 -10.007 1.00 0.00 H new ATOM 0 HB2 TYR A 50 4.379 -4.121 -8.929 1.00 0.00 H new ATOM 0 HB3 TYR A 50 2.882 -3.413 -9.500 1.00 0.00 H new ATOM 0 HD1 TYR A 50 3.731 -6.523 -7.554 1.00 0.00 H new ATOM 0 HD2 TYR A 50 1.423 -2.946 -7.749 1.00 0.00 H new ATOM 0 HE1 TYR A 50 2.645 -7.110 -5.432 1.00 0.00 H new ATOM 0 HE2 TYR A 50 0.339 -3.529 -5.624 1.00 0.00 H new ATOM 0 HH TYR A 50 0.174 -4.984 -3.970 1.00 0.00 H new ATOM 717 N CYS A 51 4.197 -4.099 -11.958 1.00 0.00 N ATOM 718 CA CYS A 51 4.247 -3.445 -13.260 1.00 0.00 C ATOM 719 C CYS A 51 4.997 -4.305 -14.273 1.00 0.00 C ATOM 720 O CYS A 51 4.634 -4.359 -15.447 1.00 0.00 O ATOM 721 CB CYS A 51 4.920 -2.076 -13.140 1.00 0.00 C ATOM 722 SG CYS A 51 6.519 -2.106 -12.268 1.00 0.00 S ATOM 0 H CYS A 51 5.037 -3.977 -11.392 1.00 0.00 H new ATOM 0 HA CYS A 51 3.224 -3.311 -13.611 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.071 -1.669 -14.140 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.246 -1.397 -12.618 1.00 0.00 H new ATOM 0 HG CYS A 51 6.484 -1.276 -11.268 1.00 0.00 H new ATOM 727 N GLY A 52 6.045 -4.978 -13.808 1.00 0.00 N ATOM 728 CA GLY A 52 6.830 -5.827 -14.686 1.00 0.00 C ATOM 729 C GLY A 52 7.886 -5.053 -15.450 1.00 0.00 C ATOM 730 O GLY A 52 8.357 -5.498 -16.495 1.00 0.00 O ATOM 0 H GLY A 52 6.365 -4.951 -12.840 1.00 0.00 H new ATOM 0 HA2 GLY A 52 7.311 -6.607 -14.097 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.167 -6.325 -15.393 1.00 0.00 H new ATOM 734 N GLY A 53 8.258 -3.888 -14.927 1.00 0.00 N ATOM 735 CA GLY A 53 9.261 -3.069 -15.581 1.00 0.00 C ATOM 736 C GLY A 53 8.652 -1.924 -16.367 1.00 0.00 C ATOM 737 O GLY A 53 9.107 -1.606 -17.465 1.00 0.00 O ATOM 0 H GLY A 53 7.883 -3.498 -14.063 1.00 0.00 H new ATOM 0 HA2 GLY A 53 9.944 -2.669 -14.832 1.00 0.00 H new ATOM 0 HA3 GLY A 53 9.853 -3.692 -16.252 1.00 0.00 H new ATOM 741 N SER A 54 7.619 -1.305 -15.804 1.00 0.00 N ATOM 742 CA SER A 54 6.943 -0.193 -16.462 1.00 0.00 C ATOM 743 C SER A 54 6.759 0.976 -15.500 1.00 0.00 C ATOM 744 O SER A 54 6.841 2.138 -15.894 1.00 0.00 O ATOM 745 CB SER A 54 5.584 -0.643 -17.002 1.00 0.00 C ATOM 746 OG SER A 54 4.910 0.427 -17.641 1.00 0.00 O ATOM 0 H SER A 54 7.232 -1.555 -14.894 1.00 0.00 H new ATOM 0 HA SER A 54 7.565 0.138 -17.294 1.00 0.00 H new ATOM 0 HB2 SER A 54 5.723 -1.463 -17.707 1.00 0.00 H new ATOM 0 HB3 SER A 54 4.973 -1.026 -16.185 1.00 0.00 H new ATOM 0 HG SER A 54 4.045 0.114 -17.979 1.00 0.00 H new ATOM 752 N GLY A 55 6.508 0.659 -14.233 1.00 0.00 N ATOM 753 CA GLY A 55 6.315 1.693 -13.233 1.00 0.00 C ATOM 754 C GLY A 55 4.863 2.109 -13.102 1.00 0.00 C ATOM 755 O GLY A 55 4.568 3.255 -12.765 1.00 0.00 O ATOM 0 H GLY A 55 6.435 -0.296 -13.881 1.00 0.00 H new ATOM 0 HA2 GLY A 55 6.675 1.334 -12.269 1.00 0.00 H new ATOM 0 HA3 GLY A 55 6.917 2.563 -13.494 1.00 0.00 H new ATOM 759 N MET A 56 3.955 1.177 -13.371 1.00 0.00 N ATOM 760 CA MET A 56 2.526 1.454 -13.282 1.00 0.00 C ATOM 761 C MET A 56 1.754 0.202 -12.880 1.00 0.00 C ATOM 762 O MET A 56 2.009 -0.887 -13.393 1.00 0.00 O ATOM 763 CB MET A 56 2.003 1.984 -14.618 1.00 0.00 C ATOM 764 CG MET A 56 0.498 2.194 -14.642 1.00 0.00 C ATOM 765 SD MET A 56 -0.004 3.493 -15.786 1.00 0.00 S ATOM 766 CE MET A 56 -0.241 4.864 -14.659 1.00 0.00 C ATOM 0 H MET A 56 4.183 0.223 -13.652 1.00 0.00 H new ATOM 0 HA MET A 56 2.375 2.214 -12.515 1.00 0.00 H new ATOM 0 HB2 MET A 56 2.497 2.929 -14.843 1.00 0.00 H new ATOM 0 HB3 MET A 56 2.277 1.285 -15.409 1.00 0.00 H new ATOM 0 HG2 MET A 56 0.009 1.261 -14.921 1.00 0.00 H new ATOM 0 HG3 MET A 56 0.154 2.446 -13.639 1.00 0.00 H new ATOM 0 HE1 MET A 56 -0.554 5.745 -15.219 1.00 0.00 H new ATOM 0 HE2 MET A 56 -1.008 4.606 -13.929 1.00 0.00 H new ATOM 0 HE3 MET A 56 0.695 5.076 -14.142 1.00 0.00 H new ATOM 776 N GLU A 57 0.808 0.365 -11.959 1.00 0.00 N ATOM 777 CA GLU A 57 0.000 -0.754 -11.489 1.00 0.00 C ATOM 778 C GLU A 57 -1.388 -0.726 -12.122 1.00 0.00 C ATOM 779 O GLU A 57 -1.893 0.334 -12.494 1.00 0.00 O ATOM 780 CB GLU A 57 -0.122 -0.719 -9.965 1.00 0.00 C ATOM 781 CG GLU A 57 -1.244 -1.589 -9.423 1.00 0.00 C ATOM 782 CD GLU A 57 -0.911 -3.067 -9.470 1.00 0.00 C ATOM 783 OE1 GLU A 57 -0.705 -3.593 -10.584 1.00 0.00 O ATOM 784 OE2 GLU A 57 -0.856 -3.698 -8.394 1.00 0.00 O ATOM 0 H GLU A 57 0.583 1.260 -11.525 1.00 0.00 H new ATOM 0 HA GLU A 57 0.497 -1.678 -11.785 1.00 0.00 H new ATOM 0 HB2 GLU A 57 0.822 -1.043 -9.526 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -0.285 0.310 -9.646 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -1.457 -1.301 -8.394 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -2.151 -1.406 -9.999 1.00 0.00 H new ATOM 791 N THR A 58 -2.001 -1.900 -12.243 1.00 0.00 N ATOM 792 CA THR A 58 -3.329 -2.012 -12.832 1.00 0.00 C ATOM 793 C THR A 58 -4.331 -2.569 -11.828 1.00 0.00 C ATOM 794 O THR A 58 -4.095 -3.610 -11.214 1.00 0.00 O ATOM 795 CB THR A 58 -3.315 -2.914 -14.081 1.00 0.00 C ATOM 796 OG1 THR A 58 -2.271 -2.503 -14.971 1.00 0.00 O ATOM 797 CG2 THR A 58 -4.654 -2.859 -14.803 1.00 0.00 C ATOM 0 H THR A 58 -1.598 -2.787 -11.940 1.00 0.00 H new ATOM 0 HA THR A 58 -3.632 -1.006 -13.123 1.00 0.00 H new ATOM 0 HB THR A 58 -3.135 -3.940 -13.759 1.00 0.00 H new ATOM 0 HG1 THR A 58 -2.268 -3.082 -15.761 1.00 0.00 H new ATOM 0 HG21 THR A 58 -4.620 -3.503 -15.681 1.00 0.00 H new ATOM 0 HG22 THR A 58 -5.443 -3.200 -14.133 1.00 0.00 H new ATOM 0 HG23 THR A 58 -4.859 -1.834 -15.113 1.00 0.00 H new ATOM 805 N ILE A 59 -5.450 -1.871 -11.665 1.00 0.00 N ATOM 806 CA ILE A 59 -6.488 -2.298 -10.736 1.00 0.00 C ATOM 807 C ILE A 59 -7.701 -2.845 -11.481 1.00 0.00 C ATOM 808 O ILE A 59 -8.571 -2.089 -11.911 1.00 0.00 O ATOM 809 CB ILE A 59 -6.938 -1.142 -9.824 1.00 0.00 C ATOM 810 CG1 ILE A 59 -5.741 -0.565 -9.067 1.00 0.00 C ATOM 811 CG2 ILE A 59 -8.007 -1.619 -8.853 1.00 0.00 C ATOM 812 CD1 ILE A 59 -5.023 0.534 -9.818 1.00 0.00 C ATOM 0 H ILE A 59 -5.661 -1.007 -12.165 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.056 -3.087 -10.121 1.00 0.00 H new ATOM 0 HB ILE A 59 -7.365 -0.354 -10.445 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -6.082 -0.176 -8.108 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -5.036 -1.368 -8.853 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -8.315 -0.791 -8.215 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -8.868 -1.986 -9.411 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -7.605 -2.422 -8.236 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -4.186 0.896 -9.221 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -4.651 0.144 -10.766 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -5.714 1.355 -10.009 1.00 0.00 H new ATOM 824 N ASN A 60 -7.753 -4.165 -11.629 1.00 0.00 N ATOM 825 CA ASN A 60 -8.860 -4.814 -12.321 1.00 0.00 C ATOM 826 C ASN A 60 -10.064 -4.968 -11.396 1.00 0.00 C ATOM 827 O ASN A 60 -10.094 -5.851 -10.539 1.00 0.00 O ATOM 828 CB ASN A 60 -8.428 -6.185 -12.846 1.00 0.00 C ATOM 829 CG ASN A 60 -7.473 -6.079 -14.019 1.00 0.00 C ATOM 830 OD1 ASN A 60 -7.894 -5.924 -15.165 1.00 0.00 O ATOM 831 ND2 ASN A 60 -6.178 -6.164 -13.736 1.00 0.00 N ATOM 0 H ASN A 60 -7.041 -4.806 -11.279 1.00 0.00 H new ATOM 0 HA ASN A 60 -9.148 -4.184 -13.163 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -7.951 -6.745 -12.042 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -9.310 -6.750 -13.149 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -5.487 -6.101 -14.484 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -5.874 -6.293 -12.771 1.00 0.00 H new ATOM 838 N THR A 61 -11.057 -4.102 -11.577 1.00 0.00 N ATOM 839 CA THR A 61 -12.263 -4.140 -10.759 1.00 0.00 C ATOM 840 C THR A 61 -13.514 -4.195 -11.628 1.00 0.00 C ATOM 841 O THR A 61 -13.821 -3.249 -12.352 1.00 0.00 O ATOM 842 CB THR A 61 -12.350 -2.915 -9.830 1.00 0.00 C ATOM 843 OG1 THR A 61 -13.676 -2.795 -9.302 1.00 0.00 O ATOM 844 CG2 THR A 61 -11.978 -1.643 -10.575 1.00 0.00 C ATOM 0 H THR A 61 -11.049 -3.366 -12.283 1.00 0.00 H new ATOM 0 HA THR A 61 -12.206 -5.043 -10.152 1.00 0.00 H new ATOM 0 HB THR A 61 -11.644 -3.056 -9.011 1.00 0.00 H new ATOM 0 HG1 THR A 61 -13.723 -2.015 -8.711 1.00 0.00 H new ATOM 0 HG21 THR A 61 -12.047 -0.791 -9.898 1.00 0.00 H new ATOM 0 HG22 THR A 61 -10.958 -1.726 -10.951 1.00 0.00 H new ATOM 0 HG23 THR A 61 -12.662 -1.498 -11.411 1.00 0.00 H new ATOM 852 N GLY A 62 -14.234 -5.311 -11.551 1.00 0.00 N ATOM 853 CA GLY A 62 -15.445 -5.468 -12.336 1.00 0.00 C ATOM 854 C GLY A 62 -15.178 -5.429 -13.827 1.00 0.00 C ATOM 855 O GLY A 62 -14.090 -5.766 -14.294 1.00 0.00 O ATOM 0 H GLY A 62 -14.000 -6.108 -10.959 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -15.920 -6.415 -12.080 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -16.149 -4.677 -12.075 1.00 0.00 H new ATOM 859 N PRO A 63 -16.190 -5.011 -14.603 1.00 0.00 N ATOM 860 CA PRO A 63 -16.084 -4.921 -16.062 1.00 0.00 C ATOM 861 C PRO A 63 -15.150 -3.801 -16.507 1.00 0.00 C ATOM 862 O PRO A 63 -14.992 -3.549 -17.702 1.00 0.00 O ATOM 863 CB PRO A 63 -17.519 -4.629 -16.504 1.00 0.00 C ATOM 864 CG PRO A 63 -18.153 -3.973 -15.326 1.00 0.00 C ATOM 865 CD PRO A 63 -17.515 -4.594 -14.114 1.00 0.00 C ATOM 0 HA PRO A 63 -15.666 -5.829 -16.498 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -17.539 -3.978 -17.378 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -18.043 -5.545 -16.777 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -17.990 -2.895 -15.344 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -19.231 -4.132 -15.324 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -17.435 -3.882 -13.293 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -18.093 -5.442 -13.745 1.00 0.00 H new ATOM 873 N PHE A 64 -14.533 -3.131 -15.540 1.00 0.00 N ATOM 874 CA PHE A 64 -13.615 -2.036 -15.832 1.00 0.00 C ATOM 875 C PHE A 64 -12.312 -2.197 -15.055 1.00 0.00 C ATOM 876 O PHE A 64 -12.208 -3.037 -14.161 1.00 0.00 O ATOM 877 CB PHE A 64 -14.264 -0.693 -15.491 1.00 0.00 C ATOM 878 CG PHE A 64 -15.133 -0.741 -14.266 1.00 0.00 C ATOM 879 CD1 PHE A 64 -14.579 -0.614 -13.003 1.00 0.00 C ATOM 880 CD2 PHE A 64 -16.503 -0.913 -14.380 1.00 0.00 C ATOM 881 CE1 PHE A 64 -15.376 -0.659 -11.875 1.00 0.00 C ATOM 882 CE2 PHE A 64 -17.305 -0.958 -13.255 1.00 0.00 C ATOM 883 CZ PHE A 64 -16.741 -0.830 -12.001 1.00 0.00 C ATOM 0 H PHE A 64 -14.652 -3.327 -14.546 1.00 0.00 H new ATOM 0 HA PHE A 64 -13.387 -2.060 -16.898 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -13.482 0.052 -15.343 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -14.863 -0.362 -16.339 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -13.513 -0.478 -12.899 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -16.949 -1.013 -15.358 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -14.932 -0.561 -10.895 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -18.372 -1.093 -13.357 1.00 0.00 H new ATOM 0 HZ PHE A 64 -17.366 -0.864 -11.121 1.00 0.00 H new ATOM 893 N VAL A 65 -11.319 -1.385 -15.403 1.00 0.00 N ATOM 894 CA VAL A 65 -10.022 -1.436 -14.739 1.00 0.00 C ATOM 895 C VAL A 65 -9.406 -0.045 -14.628 1.00 0.00 C ATOM 896 O VAL A 65 -9.503 0.762 -15.552 1.00 0.00 O ATOM 897 CB VAL A 65 -9.043 -2.360 -15.487 1.00 0.00 C ATOM 898 CG1 VAL A 65 -8.940 -1.957 -16.950 1.00 0.00 C ATOM 899 CG2 VAL A 65 -7.676 -2.338 -14.822 1.00 0.00 C ATOM 0 H VAL A 65 -11.388 -0.684 -16.141 1.00 0.00 H new ATOM 0 HA VAL A 65 -10.195 -1.835 -13.740 1.00 0.00 H new ATOM 0 HB VAL A 65 -9.427 -3.379 -15.442 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -8.244 -2.621 -17.462 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -9.922 -2.030 -17.418 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -8.580 -0.930 -17.020 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -6.997 -2.997 -15.364 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -7.282 -1.322 -14.834 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -7.767 -2.680 -13.791 1.00 0.00 H new ATOM 909 N MET A 66 -8.772 0.227 -13.492 1.00 0.00 N ATOM 910 CA MET A 66 -8.139 1.520 -13.262 1.00 0.00 C ATOM 911 C MET A 66 -6.635 1.440 -13.505 1.00 0.00 C ATOM 912 O MET A 66 -6.089 0.358 -13.720 1.00 0.00 O ATOM 913 CB MET A 66 -8.412 1.999 -11.835 1.00 0.00 C ATOM 914 CG MET A 66 -9.848 1.782 -11.386 1.00 0.00 C ATOM 915 SD MET A 66 -11.018 2.837 -12.263 1.00 0.00 S ATOM 916 CE MET A 66 -12.322 1.665 -12.629 1.00 0.00 C ATOM 0 H MET A 66 -8.683 -0.430 -12.717 1.00 0.00 H new ATOM 0 HA MET A 66 -8.565 2.235 -13.965 1.00 0.00 H new ATOM 0 HB2 MET A 66 -7.743 1.477 -11.151 1.00 0.00 H new ATOM 0 HB3 MET A 66 -8.174 3.060 -11.765 1.00 0.00 H new ATOM 0 HG2 MET A 66 -10.119 0.738 -11.542 1.00 0.00 H new ATOM 0 HG3 MET A 66 -9.923 1.975 -10.316 1.00 0.00 H new ATOM 0 HE1 MET A 66 -13.089 2.151 -13.233 1.00 0.00 H new ATOM 0 HE2 MET A 66 -11.908 0.820 -13.179 1.00 0.00 H new ATOM 0 HE3 MET A 66 -12.764 1.310 -11.698 1.00 0.00 H new ATOM 926 N ARG A 67 -5.972 2.591 -13.468 1.00 0.00 N ATOM 927 CA ARG A 67 -4.532 2.650 -13.686 1.00 0.00 C ATOM 928 C ARG A 67 -3.875 3.630 -12.718 1.00 0.00 C ATOM 929 O ARG A 67 -4.114 4.836 -12.782 1.00 0.00 O ATOM 930 CB ARG A 67 -4.229 3.061 -15.128 1.00 0.00 C ATOM 931 CG ARG A 67 -4.373 1.926 -16.128 1.00 0.00 C ATOM 932 CD ARG A 67 -3.188 0.974 -16.065 1.00 0.00 C ATOM 933 NE ARG A 67 -3.114 0.114 -17.243 1.00 0.00 N ATOM 934 CZ ARG A 67 -2.359 0.383 -18.303 1.00 0.00 C ATOM 935 NH1 ARG A 67 -1.617 1.481 -18.331 1.00 0.00 N ATOM 936 NH2 ARG A 67 -2.345 -0.449 -19.337 1.00 0.00 N ATOM 0 H ARG A 67 -6.409 3.495 -13.289 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.122 1.657 -13.505 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -4.898 3.873 -15.414 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -3.213 3.452 -15.179 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -5.293 1.377 -15.927 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -4.459 2.335 -17.135 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.266 1.548 -15.977 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.266 0.357 -15.170 1.00 0.00 H new ATOM 0 HE ARG A 67 -3.672 -0.740 -17.253 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -1.625 2.122 -17.538 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -1.038 1.685 -19.146 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -2.914 -1.295 -19.318 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -1.765 -0.242 -20.150 1.00 0.00 H new ATOM 950 N SER A 68 -3.048 3.103 -11.821 1.00 0.00 N ATOM 951 CA SER A 68 -2.360 3.930 -10.836 1.00 0.00 C ATOM 952 C SER A 68 -0.901 3.508 -10.696 1.00 0.00 C ATOM 953 O SER A 68 -0.570 2.327 -10.808 1.00 0.00 O ATOM 954 CB SER A 68 -3.063 3.836 -9.480 1.00 0.00 C ATOM 955 OG SER A 68 -2.867 5.016 -8.721 1.00 0.00 O ATOM 0 H SER A 68 -2.838 2.107 -11.756 1.00 0.00 H new ATOM 0 HA SER A 68 -2.389 4.963 -11.181 1.00 0.00 H new ATOM 0 HB2 SER A 68 -4.130 3.670 -9.631 1.00 0.00 H new ATOM 0 HB3 SER A 68 -2.681 2.977 -8.928 1.00 0.00 H new ATOM 0 HG SER A 68 -3.327 4.931 -7.860 1.00 0.00 H new ATOM 961 N THR A 69 -0.031 4.483 -10.450 1.00 0.00 N ATOM 962 CA THR A 69 1.393 4.214 -10.296 1.00 0.00 C ATOM 963 C THR A 69 1.632 3.021 -9.378 1.00 0.00 C ATOM 964 O THR A 69 0.928 2.838 -8.385 1.00 0.00 O ATOM 965 CB THR A 69 2.138 5.439 -9.730 1.00 0.00 C ATOM 966 OG1 THR A 69 1.882 6.587 -10.546 1.00 0.00 O ATOM 967 CG2 THR A 69 3.635 5.179 -9.665 1.00 0.00 C ATOM 0 H THR A 69 -0.288 5.465 -10.353 1.00 0.00 H new ATOM 0 HA THR A 69 1.781 3.988 -11.289 1.00 0.00 H new ATOM 0 HB THR A 69 1.774 5.624 -8.719 1.00 0.00 H new ATOM 0 HG1 THR A 69 2.357 7.362 -10.179 1.00 0.00 H new ATOM 0 HG21 THR A 69 4.140 6.057 -9.263 1.00 0.00 H new ATOM 0 HG22 THR A 69 3.828 4.322 -9.020 1.00 0.00 H new ATOM 0 HG23 THR A 69 4.012 4.971 -10.666 1.00 0.00 H new ATOM 975 N CYS A 70 2.629 2.210 -9.717 1.00 0.00 N ATOM 976 CA CYS A 70 2.961 1.033 -8.924 1.00 0.00 C ATOM 977 C CYS A 70 3.150 1.402 -7.455 1.00 0.00 C ATOM 978 O CYS A 70 3.264 2.578 -7.110 1.00 0.00 O ATOM 979 CB CYS A 70 4.231 0.371 -9.463 1.00 0.00 C ATOM 980 SG CYS A 70 4.439 -1.365 -8.952 1.00 0.00 S ATOM 0 H CYS A 70 3.221 2.347 -10.536 1.00 0.00 H new ATOM 0 HA CYS A 70 2.132 0.329 -8.999 1.00 0.00 H new ATOM 0 HB2 CYS A 70 4.219 0.419 -10.552 1.00 0.00 H new ATOM 0 HB3 CYS A 70 5.096 0.943 -9.128 1.00 0.00 H new ATOM 0 HG CYS A 70 5.072 -2.018 -9.881 1.00 0.00 H new ATOM 985 N ARG A 71 3.184 0.389 -6.596 1.00 0.00 N ATOM 986 CA ARG A 71 3.358 0.607 -5.165 1.00 0.00 C ATOM 987 C ARG A 71 4.575 -0.152 -4.644 1.00 0.00 C ATOM 988 O ARG A 71 5.302 0.338 -3.780 1.00 0.00 O ATOM 989 CB ARG A 71 2.106 0.168 -4.404 1.00 0.00 C ATOM 990 CG ARG A 71 0.834 0.853 -4.877 1.00 0.00 C ATOM 991 CD ARG A 71 -0.407 0.148 -4.353 1.00 0.00 C ATOM 992 NE ARG A 71 -0.521 0.249 -2.901 1.00 0.00 N ATOM 993 CZ ARG A 71 -1.061 1.290 -2.277 1.00 0.00 C ATOM 994 NH1 ARG A 71 -1.534 2.314 -2.975 1.00 0.00 N ATOM 995 NH2 ARG A 71 -1.130 1.309 -0.952 1.00 0.00 N ATOM 0 H ARG A 71 3.093 -0.591 -6.866 1.00 0.00 H new ATOM 0 HA ARG A 71 3.518 1.673 -5.002 1.00 0.00 H new ATOM 0 HB2 ARG A 71 1.988 -0.911 -4.508 1.00 0.00 H new ATOM 0 HB3 ARG A 71 2.246 0.373 -3.343 1.00 0.00 H new ATOM 0 HG2 ARG A 71 0.833 1.891 -4.543 1.00 0.00 H new ATOM 0 HG3 ARG A 71 0.812 0.869 -5.967 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -1.293 0.581 -4.817 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -0.377 -0.903 -4.642 1.00 0.00 H new ATOM 0 HE ARG A 71 -0.167 -0.522 -2.335 1.00 0.00 H new ATOM 0 HH11 ARG A 71 -1.484 2.303 -3.994 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -1.948 3.112 -2.493 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -0.768 0.524 -0.411 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -1.545 2.109 -0.474 1.00 0.00 H new ATOM 1009 N ARG A 72 4.790 -1.351 -5.175 1.00 0.00 N ATOM 1010 CA ARG A 72 5.917 -2.179 -4.763 1.00 0.00 C ATOM 1011 C ARG A 72 7.242 -1.505 -5.108 1.00 0.00 C ATOM 1012 O ARG A 72 8.105 -1.331 -4.247 1.00 0.00 O ATOM 1013 CB ARG A 72 5.842 -3.552 -5.433 1.00 0.00 C ATOM 1014 CG ARG A 72 4.723 -4.430 -4.898 1.00 0.00 C ATOM 1015 CD ARG A 72 5.007 -4.891 -3.477 1.00 0.00 C ATOM 1016 NE ARG A 72 3.866 -5.588 -2.889 1.00 0.00 N ATOM 1017 CZ ARG A 72 3.939 -6.307 -1.775 1.00 0.00 C ATOM 1018 NH1 ARG A 72 5.092 -6.423 -1.131 1.00 0.00 N ATOM 1019 NH2 ARG A 72 2.857 -6.912 -1.302 1.00 0.00 N ATOM 0 H ARG A 72 4.198 -1.771 -5.892 1.00 0.00 H new ATOM 0 HA ARG A 72 5.864 -2.307 -3.682 1.00 0.00 H new ATOM 0 HB2 ARG A 72 5.705 -3.416 -6.506 1.00 0.00 H new ATOM 0 HB3 ARG A 72 6.793 -4.066 -5.296 1.00 0.00 H new ATOM 0 HG2 ARG A 72 3.783 -3.878 -4.922 1.00 0.00 H new ATOM 0 HG3 ARG A 72 4.599 -5.298 -5.545 1.00 0.00 H new ATOM 0 HD2 ARG A 72 5.874 -5.551 -3.477 1.00 0.00 H new ATOM 0 HD3 ARG A 72 5.262 -4.029 -2.861 1.00 0.00 H new ATOM 0 HE ARG A 72 2.964 -5.519 -3.360 1.00 0.00 H new ATOM 0 HH11 ARG A 72 5.926 -5.959 -1.491 1.00 0.00 H new ATOM 0 HH12 ARG A 72 5.145 -6.976 -0.276 1.00 0.00 H new ATOM 0 HH21 ARG A 72 1.968 -6.825 -1.794 1.00 0.00 H new ATOM 0 HH22 ARG A 72 2.914 -7.464 -0.446 1.00 0.00 H new ATOM 1033 N CYS A 73 7.396 -1.127 -6.373 1.00 0.00 N ATOM 1034 CA CYS A 73 8.614 -0.473 -6.833 1.00 0.00 C ATOM 1035 C CYS A 73 8.520 1.040 -6.657 1.00 0.00 C ATOM 1036 O CYS A 73 9.473 1.686 -6.223 1.00 0.00 O ATOM 1037 CB CYS A 73 8.876 -0.811 -8.303 1.00 0.00 C ATOM 1038 SG CYS A 73 7.550 -0.280 -9.434 1.00 0.00 S ATOM 0 H CYS A 73 6.691 -1.263 -7.098 1.00 0.00 H new ATOM 0 HA CYS A 73 9.443 -0.840 -6.229 1.00 0.00 H new ATOM 0 HB2 CYS A 73 9.811 -0.344 -8.611 1.00 0.00 H new ATOM 0 HB3 CYS A 73 9.011 -1.888 -8.399 1.00 0.00 H new ATOM 0 HG CYS A 73 6.477 -0.975 -9.201 1.00 0.00 H new ATOM 1043 N GLY A 74 7.362 1.599 -6.996 1.00 0.00 N ATOM 1044 CA GLY A 74 7.164 3.030 -6.868 1.00 0.00 C ATOM 1045 C GLY A 74 7.276 3.752 -8.196 1.00 0.00 C ATOM 1046 O GLY A 74 7.711 4.902 -8.251 1.00 0.00 O ATOM 0 H GLY A 74 6.558 1.086 -7.357 1.00 0.00 H new ATOM 0 HA2 GLY A 74 6.181 3.220 -6.436 1.00 0.00 H new ATOM 0 HA3 GLY A 74 7.901 3.435 -6.174 1.00 0.00 H new ATOM 1050 N GLY A 75 6.884 3.075 -9.272 1.00 0.00 N ATOM 1051 CA GLY A 75 6.953 3.675 -10.592 1.00 0.00 C ATOM 1052 C GLY A 75 8.358 3.664 -11.161 1.00 0.00 C ATOM 1053 O GLY A 75 8.790 4.634 -11.784 1.00 0.00 O ATOM 0 H GLY A 75 6.520 2.122 -9.253 1.00 0.00 H new ATOM 0 HA2 GLY A 75 6.287 3.138 -11.267 1.00 0.00 H new ATOM 0 HA3 GLY A 75 6.593 4.703 -10.540 1.00 0.00 H new ATOM 1057 N ARG A 76 9.074 2.565 -10.945 1.00 0.00 N ATOM 1058 CA ARG A 76 10.439 2.433 -11.439 1.00 0.00 C ATOM 1059 C ARG A 76 10.575 1.210 -12.341 1.00 0.00 C ATOM 1060 O ARG A 76 11.247 1.257 -13.371 1.00 0.00 O ATOM 1061 CB ARG A 76 11.419 2.329 -10.269 1.00 0.00 C ATOM 1062 CG ARG A 76 12.826 1.933 -10.687 1.00 0.00 C ATOM 1063 CD ARG A 76 13.677 3.152 -11.005 1.00 0.00 C ATOM 1064 NE ARG A 76 13.336 3.734 -12.300 1.00 0.00 N ATOM 1065 CZ ARG A 76 14.179 4.466 -13.021 1.00 0.00 C ATOM 1066 NH1 ARG A 76 15.405 4.703 -12.576 1.00 0.00 N ATOM 1067 NH2 ARG A 76 13.795 4.962 -14.190 1.00 0.00 N ATOM 0 H ARG A 76 8.731 1.753 -10.431 1.00 0.00 H new ATOM 0 HA ARG A 76 10.675 3.322 -12.024 1.00 0.00 H new ATOM 0 HB2 ARG A 76 11.459 3.288 -9.753 1.00 0.00 H new ATOM 0 HB3 ARG A 76 11.042 1.598 -9.554 1.00 0.00 H new ATOM 0 HG2 ARG A 76 13.296 1.358 -9.889 1.00 0.00 H new ATOM 0 HG3 ARG A 76 12.778 1.284 -11.561 1.00 0.00 H new ATOM 0 HD2 ARG A 76 13.544 3.901 -10.224 1.00 0.00 H new ATOM 0 HD3 ARG A 76 14.730 2.870 -11.000 1.00 0.00 H new ATOM 0 HE ARG A 76 12.400 3.570 -12.671 1.00 0.00 H new ATOM 0 HH11 ARG A 76 15.704 4.323 -11.678 1.00 0.00 H new ATOM 0 HH12 ARG A 76 16.050 5.265 -13.132 1.00 0.00 H new ATOM 0 HH21 ARG A 76 12.852 4.782 -14.536 1.00 0.00 H new ATOM 0 HH22 ARG A 76 14.442 5.524 -14.743 1.00 0.00 H new ATOM 1081 N GLY A 77 9.933 0.115 -11.946 1.00 0.00 N ATOM 1082 CA GLY A 77 9.996 -1.105 -12.729 1.00 0.00 C ATOM 1083 C GLY A 77 10.647 -2.247 -11.973 1.00 0.00 C ATOM 1084 O GLY A 77 10.548 -3.405 -12.378 1.00 0.00 O ATOM 0 H GLY A 77 9.370 0.051 -11.098 1.00 0.00 H new ATOM 0 HA2 GLY A 77 8.988 -1.396 -13.023 1.00 0.00 H new ATOM 0 HA3 GLY A 77 10.554 -0.916 -13.646 1.00 0.00 H new ATOM 1088 N SER A 78 11.315 -1.920 -10.871 1.00 0.00 N ATOM 1089 CA SER A 78 11.989 -2.927 -10.059 1.00 0.00 C ATOM 1090 C SER A 78 12.004 -2.518 -8.589 1.00 0.00 C ATOM 1091 O SER A 78 11.707 -1.372 -8.250 1.00 0.00 O ATOM 1092 CB SER A 78 13.420 -3.139 -10.557 1.00 0.00 C ATOM 1093 OG SER A 78 13.430 -3.640 -11.882 1.00 0.00 O ATOM 0 H SER A 78 11.404 -0.966 -10.520 1.00 0.00 H new ATOM 0 HA SER A 78 11.438 -3.863 -10.152 1.00 0.00 H new ATOM 0 HB2 SER A 78 13.966 -2.196 -10.517 1.00 0.00 H new ATOM 0 HB3 SER A 78 13.938 -3.835 -9.898 1.00 0.00 H new ATOM 0 HG SER A 78 14.356 -3.765 -12.177 1.00 0.00 H new ATOM 1099 N ILE A 79 12.354 -3.462 -7.723 1.00 0.00 N ATOM 1100 CA ILE A 79 12.409 -3.201 -6.290 1.00 0.00 C ATOM 1101 C ILE A 79 13.826 -2.848 -5.850 1.00 0.00 C ATOM 1102 O ILE A 79 14.751 -3.647 -6.001 1.00 0.00 O ATOM 1103 CB ILE A 79 11.918 -4.413 -5.477 1.00 0.00 C ATOM 1104 CG1 ILE A 79 10.462 -4.730 -5.821 1.00 0.00 C ATOM 1105 CG2 ILE A 79 12.071 -4.148 -3.987 1.00 0.00 C ATOM 1106 CD1 ILE A 79 10.310 -5.697 -6.974 1.00 0.00 C ATOM 0 H ILE A 79 12.604 -4.415 -7.988 1.00 0.00 H new ATOM 0 HA ILE A 79 11.750 -2.355 -6.098 1.00 0.00 H new ATOM 0 HB ILE A 79 12.529 -5.278 -5.737 1.00 0.00 H new ATOM 0 HG12 ILE A 79 9.972 -5.147 -4.941 1.00 0.00 H new ATOM 0 HG13 ILE A 79 9.945 -3.802 -6.065 1.00 0.00 H new ATOM 0 HG21 ILE A 79 11.720 -5.014 -3.426 1.00 0.00 H new ATOM 0 HG22 ILE A 79 13.121 -3.967 -3.756 1.00 0.00 H new ATOM 0 HG23 ILE A 79 11.482 -3.273 -3.711 1.00 0.00 H new ATOM 0 HD11 ILE A 79 9.251 -5.876 -7.162 1.00 0.00 H new ATOM 0 HD12 ILE A 79 10.771 -5.274 -7.867 1.00 0.00 H new ATOM 0 HD13 ILE A 79 10.798 -6.639 -6.725 1.00 0.00 H new ATOM 1118 N ILE A 80 13.988 -1.648 -5.304 1.00 0.00 N ATOM 1119 CA ILE A 80 15.292 -1.190 -4.840 1.00 0.00 C ATOM 1120 C ILE A 80 15.504 -1.537 -3.370 1.00 0.00 C ATOM 1121 O ILE A 80 14.960 -0.880 -2.482 1.00 0.00 O ATOM 1122 CB ILE A 80 15.455 0.330 -5.026 1.00 0.00 C ATOM 1123 CG1 ILE A 80 15.476 0.684 -6.514 1.00 0.00 C ATOM 1124 CG2 ILE A 80 16.725 0.814 -4.342 1.00 0.00 C ATOM 1125 CD1 ILE A 80 15.382 2.170 -6.783 1.00 0.00 C ATOM 0 H ILE A 80 13.233 -0.975 -5.172 1.00 0.00 H new ATOM 0 HA ILE A 80 16.040 -1.703 -5.444 1.00 0.00 H new ATOM 0 HB ILE A 80 14.604 0.831 -4.565 1.00 0.00 H new ATOM 0 HG12 ILE A 80 16.395 0.300 -6.958 1.00 0.00 H new ATOM 0 HG13 ILE A 80 14.647 0.180 -7.011 1.00 0.00 H new ATOM 0 HG21 ILE A 80 16.826 1.890 -4.482 1.00 0.00 H new ATOM 0 HG22 ILE A 80 16.672 0.590 -3.276 1.00 0.00 H new ATOM 0 HG23 ILE A 80 17.588 0.309 -4.777 1.00 0.00 H new ATOM 0 HD11 ILE A 80 15.403 2.347 -7.858 1.00 0.00 H new ATOM 0 HD12 ILE A 80 14.451 2.556 -6.369 1.00 0.00 H new ATOM 0 HD13 ILE A 80 16.225 2.678 -6.315 1.00 0.00 H new ATOM 1137 N ILE A 81 16.301 -2.571 -3.120 1.00 0.00 N ATOM 1138 CA ILE A 81 16.587 -3.003 -1.758 1.00 0.00 C ATOM 1139 C ILE A 81 17.225 -1.879 -0.948 1.00 0.00 C ATOM 1140 O ILE A 81 17.013 -1.773 0.260 1.00 0.00 O ATOM 1141 CB ILE A 81 17.521 -4.227 -1.740 1.00 0.00 C ATOM 1142 CG1 ILE A 81 16.883 -5.394 -2.498 1.00 0.00 C ATOM 1143 CG2 ILE A 81 17.839 -4.630 -0.308 1.00 0.00 C ATOM 1144 CD1 ILE A 81 17.352 -5.512 -3.931 1.00 0.00 C ATOM 0 H ILE A 81 16.760 -3.125 -3.843 1.00 0.00 H new ATOM 0 HA ILE A 81 15.633 -3.277 -1.307 1.00 0.00 H new ATOM 0 HB ILE A 81 18.454 -3.961 -2.238 1.00 0.00 H new ATOM 0 HG12 ILE A 81 17.106 -6.323 -1.973 1.00 0.00 H new ATOM 0 HG13 ILE A 81 15.800 -5.275 -2.487 1.00 0.00 H new ATOM 0 HG21 ILE A 81 18.500 -5.497 -0.312 1.00 0.00 H new ATOM 0 HG22 ILE A 81 18.330 -3.802 0.203 1.00 0.00 H new ATOM 0 HG23 ILE A 81 16.915 -4.881 0.213 1.00 0.00 H new ATOM 0 HD11 ILE A 81 16.859 -6.360 -4.407 1.00 0.00 H new ATOM 0 HD12 ILE A 81 17.104 -4.598 -4.471 1.00 0.00 H new ATOM 0 HD13 ILE A 81 18.431 -5.663 -3.949 1.00 0.00 H new ATOM 1156 N SER A 82 18.007 -1.041 -1.622 1.00 0.00 N ATOM 1157 CA SER A 82 18.678 0.074 -0.965 1.00 0.00 C ATOM 1158 C SER A 82 18.555 1.348 -1.796 1.00 0.00 C ATOM 1159 O SER A 82 19.168 1.491 -2.854 1.00 0.00 O ATOM 1160 CB SER A 82 20.153 -0.256 -0.733 1.00 0.00 C ATOM 1161 OG SER A 82 20.339 -0.916 0.508 1.00 0.00 O ATOM 0 H SER A 82 18.191 -1.114 -2.623 1.00 0.00 H new ATOM 0 HA SER A 82 18.194 0.240 -0.002 1.00 0.00 H new ATOM 0 HB2 SER A 82 20.519 -0.887 -1.543 1.00 0.00 H new ATOM 0 HB3 SER A 82 20.742 0.661 -0.752 1.00 0.00 H new ATOM 0 HG SER A 82 21.290 -1.118 0.632 1.00 0.00 H new ATOM 1167 N PRO A 83 17.743 2.297 -1.307 1.00 0.00 N ATOM 1168 CA PRO A 83 17.520 3.576 -1.987 1.00 0.00 C ATOM 1169 C PRO A 83 18.753 4.474 -1.952 1.00 0.00 C ATOM 1170 O PRO A 83 19.460 4.536 -0.946 1.00 0.00 O ATOM 1171 CB PRO A 83 16.376 4.207 -1.190 1.00 0.00 C ATOM 1172 CG PRO A 83 16.474 3.594 0.164 1.00 0.00 C ATOM 1173 CD PRO A 83 16.981 2.194 -0.051 1.00 0.00 C ATOM 0 HA PRO A 83 17.297 3.441 -3.045 1.00 0.00 H new ATOM 0 HB2 PRO A 83 16.478 5.291 -1.142 1.00 0.00 H new ATOM 0 HB3 PRO A 83 15.410 3.998 -1.650 1.00 0.00 H new ATOM 0 HG2 PRO A 83 17.153 4.161 0.801 1.00 0.00 H new ATOM 0 HG3 PRO A 83 15.503 3.586 0.660 1.00 0.00 H new ATOM 0 HD2 PRO A 83 17.610 1.863 0.775 1.00 0.00 H new ATOM 0 HD3 PRO A 83 16.163 1.479 -0.135 1.00 0.00 H new ATOM 1181 N CYS A 84 19.004 5.168 -3.056 1.00 0.00 N ATOM 1182 CA CYS A 84 20.151 6.063 -3.152 1.00 0.00 C ATOM 1183 C CYS A 84 20.329 6.860 -1.863 1.00 0.00 C ATOM 1184 O CYS A 84 19.399 6.988 -1.066 1.00 0.00 O ATOM 1185 CB CYS A 84 19.982 7.018 -4.336 1.00 0.00 C ATOM 1186 SG CYS A 84 21.521 7.847 -4.848 1.00 0.00 S ATOM 0 H CYS A 84 18.429 5.128 -3.897 1.00 0.00 H new ATOM 0 HA CYS A 84 21.042 5.455 -3.308 1.00 0.00 H new ATOM 0 HB2 CYS A 84 19.582 6.461 -5.184 1.00 0.00 H new ATOM 0 HB3 CYS A 84 19.243 7.776 -4.075 1.00 0.00 H new ATOM 0 HG CYS A 84 21.432 8.194 -6.098 1.00 0.00 H new ATOM 1191 N VAL A 85 21.530 7.395 -1.665 1.00 0.00 N ATOM 1192 CA VAL A 85 21.830 8.180 -0.474 1.00 0.00 C ATOM 1193 C VAL A 85 21.971 9.660 -0.813 1.00 0.00 C ATOM 1194 O VAL A 85 22.163 10.495 0.071 1.00 0.00 O ATOM 1195 CB VAL A 85 23.123 7.695 0.207 1.00 0.00 C ATOM 1196 CG1 VAL A 85 22.956 6.273 0.721 1.00 0.00 C ATOM 1197 CG2 VAL A 85 24.298 7.788 -0.754 1.00 0.00 C ATOM 0 H VAL A 85 22.311 7.299 -2.314 1.00 0.00 H new ATOM 0 HA VAL A 85 20.994 8.045 0.213 1.00 0.00 H new ATOM 0 HB VAL A 85 23.328 8.342 1.060 1.00 0.00 H new ATOM 0 HG11 VAL A 85 23.880 5.948 1.199 1.00 0.00 H new ATOM 0 HG12 VAL A 85 22.142 6.241 1.445 1.00 0.00 H new ATOM 0 HG13 VAL A 85 22.726 5.609 -0.113 1.00 0.00 H new ATOM 0 HG21 VAL A 85 25.204 7.441 -0.256 1.00 0.00 H new ATOM 0 HG22 VAL A 85 24.103 7.166 -1.628 1.00 0.00 H new ATOM 0 HG23 VAL A 85 24.430 8.823 -1.068 1.00 0.00 H new ATOM 1207 N VAL A 86 21.874 9.979 -2.100 1.00 0.00 N ATOM 1208 CA VAL A 86 21.989 11.358 -2.556 1.00 0.00 C ATOM 1209 C VAL A 86 20.629 11.921 -2.953 1.00 0.00 C ATOM 1210 O VAL A 86 20.207 12.966 -2.455 1.00 0.00 O ATOM 1211 CB VAL A 86 22.950 11.475 -3.754 1.00 0.00 C ATOM 1212 CG1 VAL A 86 22.480 12.557 -4.713 1.00 0.00 C ATOM 1213 CG2 VAL A 86 24.367 11.754 -3.275 1.00 0.00 C ATOM 0 H VAL A 86 21.716 9.300 -2.845 1.00 0.00 H new ATOM 0 HA VAL A 86 22.388 11.935 -1.722 1.00 0.00 H new ATOM 0 HB VAL A 86 22.952 10.526 -4.289 1.00 0.00 H new ATOM 0 HG11 VAL A 86 23.172 12.625 -5.553 1.00 0.00 H new ATOM 0 HG12 VAL A 86 21.485 12.309 -5.082 1.00 0.00 H new ATOM 0 HG13 VAL A 86 22.446 13.514 -4.193 1.00 0.00 H new ATOM 0 HG21 VAL A 86 25.033 11.834 -4.135 1.00 0.00 H new ATOM 0 HG22 VAL A 86 24.384 12.689 -2.715 1.00 0.00 H new ATOM 0 HG23 VAL A 86 24.701 10.940 -2.632 1.00 0.00 H new ATOM 1223 N CYS A 87 19.945 11.222 -3.853 1.00 0.00 N ATOM 1224 CA CYS A 87 18.632 11.651 -4.319 1.00 0.00 C ATOM 1225 C CYS A 87 17.525 10.876 -3.611 1.00 0.00 C ATOM 1226 O CYS A 87 16.341 11.080 -3.879 1.00 0.00 O ATOM 1227 CB CYS A 87 18.517 11.460 -5.832 1.00 0.00 C ATOM 1228 SG CYS A 87 18.517 9.718 -6.364 1.00 0.00 S ATOM 0 H CYS A 87 20.279 10.355 -4.274 1.00 0.00 H new ATOM 0 HA CYS A 87 18.518 12.709 -4.084 1.00 0.00 H new ATOM 0 HB2 CYS A 87 17.599 11.934 -6.179 1.00 0.00 H new ATOM 0 HB3 CYS A 87 19.345 11.977 -6.317 1.00 0.00 H new ATOM 0 HG CYS A 87 19.283 9.582 -7.406 1.00 0.00 H new ATOM 1233 N ARG A 88 17.918 9.986 -2.706 1.00 0.00 N ATOM 1234 CA ARG A 88 16.960 9.179 -1.961 1.00 0.00 C ATOM 1235 C ARG A 88 15.871 8.637 -2.883 1.00 0.00 C ATOM 1236 O ARG A 88 14.683 8.723 -2.575 1.00 0.00 O ATOM 1237 CB ARG A 88 16.328 10.005 -0.839 1.00 0.00 C ATOM 1238 CG ARG A 88 17.343 10.745 0.018 1.00 0.00 C ATOM 1239 CD ARG A 88 18.539 9.866 0.348 1.00 0.00 C ATOM 1240 NE ARG A 88 19.116 10.194 1.649 1.00 0.00 N ATOM 1241 CZ ARG A 88 18.449 10.099 2.794 1.00 0.00 C ATOM 1242 NH1 ARG A 88 17.188 9.688 2.798 1.00 0.00 N ATOM 1243 NH2 ARG A 88 19.043 10.415 3.938 1.00 0.00 N ATOM 0 H ARG A 88 18.894 9.806 -2.471 1.00 0.00 H new ATOM 0 HA ARG A 88 17.496 8.336 -1.525 1.00 0.00 H new ATOM 0 HB2 ARG A 88 15.638 10.727 -1.275 1.00 0.00 H new ATOM 0 HB3 ARG A 88 15.739 9.346 -0.202 1.00 0.00 H new ATOM 0 HG2 ARG A 88 17.681 11.639 -0.506 1.00 0.00 H new ATOM 0 HG3 ARG A 88 16.868 11.077 0.941 1.00 0.00 H new ATOM 0 HD2 ARG A 88 18.233 8.820 0.340 1.00 0.00 H new ATOM 0 HD3 ARG A 88 19.299 9.982 -0.425 1.00 0.00 H new ATOM 0 HE ARG A 88 20.084 10.514 1.680 1.00 0.00 H new ATOM 0 HH11 ARG A 88 16.728 9.444 1.921 1.00 0.00 H new ATOM 0 HH12 ARG A 88 16.678 9.616 3.678 1.00 0.00 H new ATOM 0 HH21 ARG A 88 20.013 10.731 3.939 1.00 0.00 H new ATOM 0 HH22 ARG A 88 18.530 10.342 4.816 1.00 0.00 H new ATOM 1257 N GLY A 89 16.286 8.080 -4.016 1.00 0.00 N ATOM 1258 CA GLY A 89 15.335 7.534 -4.966 1.00 0.00 C ATOM 1259 C GLY A 89 14.460 8.602 -5.590 1.00 0.00 C ATOM 1260 O GLY A 89 13.265 8.393 -5.798 1.00 0.00 O ATOM 0 H GLY A 89 17.264 7.997 -4.293 1.00 0.00 H new ATOM 0 HA2 GLY A 89 15.874 7.006 -5.752 1.00 0.00 H new ATOM 0 HA3 GLY A 89 14.705 6.800 -4.463 1.00 0.00 H new ATOM 1264 N ALA A 90 15.055 9.752 -5.889 1.00 0.00 N ATOM 1265 CA ALA A 90 14.322 10.858 -6.493 1.00 0.00 C ATOM 1266 C ALA A 90 14.612 10.958 -7.987 1.00 0.00 C ATOM 1267 O ALA A 90 13.783 11.438 -8.759 1.00 0.00 O ATOM 1268 CB ALA A 90 14.671 12.165 -5.797 1.00 0.00 C ATOM 0 H ALA A 90 16.043 9.942 -5.723 1.00 0.00 H new ATOM 0 HA ALA A 90 13.256 10.666 -6.368 1.00 0.00 H new ATOM 0 HB1 ALA A 90 14.117 12.982 -6.258 1.00 0.00 H new ATOM 0 HB2 ALA A 90 14.407 12.097 -4.742 1.00 0.00 H new ATOM 0 HB3 ALA A 90 15.740 12.353 -5.892 1.00 0.00 H new ATOM 1274 N GLY A 91 15.794 10.501 -8.388 1.00 0.00 N ATOM 1275 CA GLY A 91 16.172 10.549 -9.788 1.00 0.00 C ATOM 1276 C GLY A 91 16.919 11.819 -10.144 1.00 0.00 C ATOM 1277 O GLY A 91 17.521 11.913 -11.213 1.00 0.00 O ATOM 0 H GLY A 91 16.497 10.098 -7.768 1.00 0.00 H new ATOM 0 HA2 GLY A 91 16.796 9.686 -10.022 1.00 0.00 H new ATOM 0 HA3 GLY A 91 15.277 10.472 -10.406 1.00 0.00 H new ATOM 1281 N GLN A 92 16.880 12.798 -9.246 1.00 0.00 N ATOM 1282 CA GLN A 92 17.557 14.069 -9.473 1.00 0.00 C ATOM 1283 C GLN A 92 18.078 14.650 -8.162 1.00 0.00 C ATOM 1284 O GLN A 92 17.597 14.304 -7.084 1.00 0.00 O ATOM 1285 CB GLN A 92 16.608 15.064 -10.143 1.00 0.00 C ATOM 1286 CG GLN A 92 16.154 14.633 -11.529 1.00 0.00 C ATOM 1287 CD GLN A 92 14.890 15.340 -11.975 1.00 0.00 C ATOM 1288 OE1 GLN A 92 14.875 16.558 -12.152 1.00 0.00 O ATOM 1289 NE2 GLN A 92 13.819 14.577 -12.160 1.00 0.00 N ATOM 0 H GLN A 92 16.387 12.735 -8.355 1.00 0.00 H new ATOM 0 HA GLN A 92 18.406 13.887 -10.132 1.00 0.00 H new ATOM 0 HB2 GLN A 92 15.732 15.201 -9.509 1.00 0.00 H new ATOM 0 HB3 GLN A 92 17.103 16.032 -10.217 1.00 0.00 H new ATOM 0 HG2 GLN A 92 16.950 14.833 -12.246 1.00 0.00 H new ATOM 0 HG3 GLN A 92 15.984 13.556 -11.533 1.00 0.00 H new ATOM 0 HE21 GLN A 92 13.876 13.571 -12.002 1.00 0.00 H new ATOM 0 HE22 GLN A 92 12.939 14.997 -12.461 1.00 0.00 H new ATOM 1298 N ALA A 93 19.065 15.534 -8.264 1.00 0.00 N ATOM 1299 CA ALA A 93 19.650 16.164 -7.086 1.00 0.00 C ATOM 1300 C ALA A 93 19.962 17.634 -7.348 1.00 0.00 C ATOM 1301 O ALA A 93 19.769 18.132 -8.457 1.00 0.00 O ATOM 1302 CB ALA A 93 20.910 15.423 -6.663 1.00 0.00 C ATOM 0 H ALA A 93 19.476 15.830 -9.149 1.00 0.00 H new ATOM 0 HA ALA A 93 18.922 16.112 -6.277 1.00 0.00 H new ATOM 0 HB1 ALA A 93 21.337 15.904 -5.783 1.00 0.00 H new ATOM 0 HB2 ALA A 93 20.662 14.388 -6.427 1.00 0.00 H new ATOM 0 HB3 ALA A 93 21.636 15.446 -7.476 1.00 0.00 H new ATOM 1308 N LYS A 94 20.443 18.324 -6.319 1.00 0.00 N ATOM 1309 CA LYS A 94 20.782 19.737 -6.437 1.00 0.00 C ATOM 1310 C LYS A 94 22.239 19.914 -6.851 1.00 0.00 C ATOM 1311 O LYS A 94 23.149 19.745 -6.039 1.00 0.00 O ATOM 1312 CB LYS A 94 20.526 20.456 -5.111 1.00 0.00 C ATOM 1313 CG LYS A 94 21.063 19.711 -3.901 1.00 0.00 C ATOM 1314 CD LYS A 94 21.114 20.604 -2.673 1.00 0.00 C ATOM 1315 CE LYS A 94 19.815 20.542 -1.885 1.00 0.00 C ATOM 1316 NZ LYS A 94 19.804 21.512 -0.755 1.00 0.00 N ATOM 0 H LYS A 94 20.607 17.927 -5.394 1.00 0.00 H new ATOM 0 HA LYS A 94 20.148 20.174 -7.208 1.00 0.00 H new ATOM 0 HB2 LYS A 94 20.982 21.445 -5.150 1.00 0.00 H new ATOM 0 HB3 LYS A 94 19.453 20.604 -4.989 1.00 0.00 H new ATOM 0 HG2 LYS A 94 20.433 18.845 -3.696 1.00 0.00 H new ATOM 0 HG3 LYS A 94 22.062 19.333 -4.119 1.00 0.00 H new ATOM 0 HD2 LYS A 94 21.943 20.299 -2.034 1.00 0.00 H new ATOM 0 HD3 LYS A 94 21.307 21.633 -2.977 1.00 0.00 H new ATOM 0 HE2 LYS A 94 18.977 20.750 -2.550 1.00 0.00 H new ATOM 0 HE3 LYS A 94 19.673 19.533 -1.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 94 18.902 21.438 -0.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 94 20.588 21.298 -0.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 94 19.914 22.478 -1.125 1.00 0.00 H new