USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 440 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 54 CYS SG : rot 151:sc= -0.117 USER MOD Set 1.2: A 57 CYS SG : rot -44:sc= 0.982 USER MOD Set 1.3: A 75 CYS SG : rot -131:sc= 1.22 USER MOD Set 1.4: A 78 HIS : no HD1:sc= -4.16! C(o=-2.1!,f=-3.6!) USER MOD Set 2.1: A 28 CYS SG : rot 1:sc= -0.529 USER MOD Set 2.2: A 31 CYS SG : rot -52:sc= -0.607 USER MOD Set 2.3: A 33 SER OG : rot 72:sc= 1.26 USER MOD Set 2.4: A 48 HIS : no HE2:sc= -3.6! C(o=-5.1!,f=-6.8!) USER MOD Set 2.5: A 51 CYS SG : rot 175:sc= -1.58! USER MOD Set 3.1: A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 46 TYR OH : rot 180:sc= -0.0539 USER MOD Set 4.1: A 30 LYS NZ :NH3+ -130:sc= -0.291 (180deg=-0.855) USER MOD Set 4.2: A 58 ASN : amide:sc= -3.38! C(o=-3.7!,f=-3.7!) USER MOD Single : A 25 MET CE :methyl 161:sc= -1.75 (180deg=-3.27!) USER MOD Single : A 45 LYS NZ :NH3+ -159:sc= 0.186 (180deg=0.0629) USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 TYR OH : rot 62:sc= 1.22 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 309 N MET A 25 -17.847 -11.753 0.507 1.00 0.00 N ATOM 310 CA MET A 25 -17.391 -10.378 0.338 1.00 0.00 C ATOM 311 C MET A 25 -15.975 -10.205 0.877 1.00 0.00 C ATOM 312 O MET A 25 -15.649 -10.635 1.983 1.00 0.00 O ATOM 313 CB MET A 25 -18.341 -9.412 1.048 1.00 0.00 C ATOM 314 CG MET A 25 -17.663 -8.143 1.538 1.00 0.00 C ATOM 315 SD MET A 25 -18.380 -7.519 3.071 1.00 0.00 S ATOM 316 CE MET A 25 -17.315 -8.294 4.284 1.00 0.00 C ATOM 0 HA MET A 25 -17.385 -10.152 -0.728 1.00 0.00 H new ATOM 0 HB2 MET A 25 -19.148 -9.143 0.367 1.00 0.00 H new ATOM 0 HB3 MET A 25 -18.797 -9.922 1.897 1.00 0.00 H new ATOM 0 HG2 MET A 25 -16.602 -8.339 1.691 1.00 0.00 H new ATOM 0 HG3 MET A 25 -17.738 -7.375 0.768 1.00 0.00 H new ATOM 0 HE1 MET A 25 -17.398 -7.764 5.233 1.00 0.00 H new ATOM 0 HE2 MET A 25 -17.615 -9.333 4.421 1.00 0.00 H new ATOM 0 HE3 MET A 25 -16.282 -8.258 3.938 1.00 0.00 H new ATOM 326 N PRO A 26 -15.111 -9.561 0.078 1.00 0.00 N ATOM 327 CA PRO A 26 -13.715 -9.317 0.454 1.00 0.00 C ATOM 328 C PRO A 26 -13.589 -8.295 1.578 1.00 0.00 C ATOM 329 O PRO A 26 -14.341 -7.320 1.633 1.00 0.00 O ATOM 330 CB PRO A 26 -13.090 -8.775 -0.834 1.00 0.00 C ATOM 331 CG PRO A 26 -14.229 -8.180 -1.587 1.00 0.00 C ATOM 332 CD PRO A 26 -15.430 -9.022 -1.255 1.00 0.00 C ATOM 0 HA PRO A 26 -13.231 -10.217 0.832 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -12.325 -8.029 -0.619 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -12.609 -9.569 -1.405 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -14.388 -7.141 -1.297 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -14.033 -8.185 -2.659 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -16.345 -8.429 -1.240 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -15.577 -9.818 -1.985 1.00 0.00 H new ATOM 340 N LEU A 27 -12.634 -8.522 2.473 1.00 0.00 N ATOM 341 CA LEU A 27 -12.408 -7.620 3.597 1.00 0.00 C ATOM 342 C LEU A 27 -11.237 -6.683 3.317 1.00 0.00 C ATOM 343 O LEU A 27 -10.093 -7.121 3.196 1.00 0.00 O ATOM 344 CB LEU A 27 -12.142 -8.420 4.873 1.00 0.00 C ATOM 345 CG LEU A 27 -12.718 -7.836 6.164 1.00 0.00 C ATOM 346 CD1 LEU A 27 -12.297 -6.384 6.329 1.00 0.00 C ATOM 347 CD2 LEU A 27 -14.235 -7.958 6.173 1.00 0.00 C ATOM 0 H LEU A 27 -12.003 -9.323 2.442 1.00 0.00 H new ATOM 0 HA LEU A 27 -13.306 -7.018 3.734 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -12.546 -9.423 4.740 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -11.064 -8.524 4.994 1.00 0.00 H new ATOM 0 HG LEU A 27 -12.322 -8.404 7.006 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -12.717 -5.986 7.253 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -11.209 -6.323 6.368 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -12.663 -5.801 5.484 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -14.628 -7.538 7.099 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -14.649 -7.415 5.323 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.516 -9.009 6.104 1.00 0.00 H new ATOM 359 N CYS A 28 -11.531 -5.391 3.217 1.00 0.00 N ATOM 360 CA CYS A 28 -10.504 -4.391 2.953 1.00 0.00 C ATOM 361 C CYS A 28 -9.349 -4.523 3.942 1.00 0.00 C ATOM 362 O CYS A 28 -9.519 -4.313 5.143 1.00 0.00 O ATOM 363 CB CYS A 28 -11.099 -2.984 3.033 1.00 0.00 C ATOM 364 SG CYS A 28 -9.987 -1.670 2.435 1.00 0.00 S ATOM 0 H CYS A 28 -12.473 -5.012 3.315 1.00 0.00 H new ATOM 0 HA CYS A 28 -10.120 -4.559 1.947 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -12.021 -2.957 2.452 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -11.369 -2.774 4.068 1.00 0.00 H new ATOM 0 HG CYS A 28 -8.872 -2.198 2.024 1.00 0.00 H new ATOM 369 N ASP A 29 -8.175 -4.872 3.428 1.00 0.00 N ATOM 370 CA ASP A 29 -6.991 -5.032 4.265 1.00 0.00 C ATOM 371 C ASP A 29 -6.494 -3.679 4.766 1.00 0.00 C ATOM 372 O ASP A 29 -5.505 -3.600 5.495 1.00 0.00 O ATOM 373 CB ASP A 29 -5.881 -5.740 3.486 1.00 0.00 C ATOM 374 CG ASP A 29 -5.915 -7.244 3.670 1.00 0.00 C ATOM 375 OD1 ASP A 29 -5.431 -7.725 4.716 1.00 0.00 O ATOM 376 OD2 ASP A 29 -6.426 -7.941 2.768 1.00 0.00 O ATOM 0 H ASP A 29 -8.017 -5.050 2.436 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.265 -5.641 5.127 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -5.977 -5.504 2.426 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -4.913 -5.359 3.811 1.00 0.00 H new ATOM 381 N LYS A 30 -7.186 -2.616 4.370 1.00 0.00 N ATOM 382 CA LYS A 30 -6.817 -1.266 4.778 1.00 0.00 C ATOM 383 C LYS A 30 -7.655 -0.809 5.967 1.00 0.00 C ATOM 384 O LYS A 30 -7.119 -0.433 7.010 1.00 0.00 O ATOM 385 CB LYS A 30 -6.993 -0.292 3.611 1.00 0.00 C ATOM 386 CG LYS A 30 -6.531 1.121 3.923 1.00 0.00 C ATOM 387 CD LYS A 30 -5.120 1.371 3.418 1.00 0.00 C ATOM 388 CE LYS A 30 -4.554 2.671 3.967 1.00 0.00 C ATOM 389 NZ LYS A 30 -5.288 3.858 3.449 1.00 0.00 N ATOM 0 H LYS A 30 -8.007 -2.664 3.766 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.769 -1.278 5.078 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -6.438 -0.665 2.750 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -8.045 -0.267 3.325 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.214 1.837 3.466 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.568 1.287 5.000 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.476 0.541 3.709 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -5.123 1.406 2.329 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.606 2.659 5.056 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.500 2.750 3.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.608 4.553 3.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.930 3.563 2.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.839 4.288 4.219 1.00 0.00 H new ATOM 403 N CYS A 31 -8.974 -0.844 5.804 1.00 0.00 N ATOM 404 CA CYS A 31 -9.887 -0.435 6.864 1.00 0.00 C ATOM 405 C CYS A 31 -10.657 -1.633 7.412 1.00 0.00 C ATOM 406 O CYS A 31 -11.659 -1.475 8.109 1.00 0.00 O ATOM 407 CB CYS A 31 -10.866 0.620 6.343 1.00 0.00 C ATOM 408 SG CYS A 31 -11.992 0.013 5.046 1.00 0.00 S ATOM 0 H CYS A 31 -9.434 -1.152 4.947 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.296 -0.005 7.673 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -11.459 0.994 7.178 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -10.299 1.464 5.951 1.00 0.00 H new ATOM 0 HG CYS A 31 -11.300 -0.544 4.097 1.00 0.00 H new ATOM 413 N GLY A 32 -10.182 -2.832 7.090 1.00 0.00 N ATOM 414 CA GLY A 32 -10.837 -4.040 7.558 1.00 0.00 C ATOM 415 C GLY A 32 -12.346 -3.900 7.603 1.00 0.00 C ATOM 416 O GLY A 32 -12.987 -4.322 8.565 1.00 0.00 O ATOM 0 H GLY A 32 -9.355 -2.989 6.513 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -10.571 -4.871 6.904 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.468 -4.288 8.553 1.00 0.00 H new ATOM 420 N SER A 33 -12.915 -3.306 6.559 1.00 0.00 N ATOM 421 CA SER A 33 -14.357 -3.107 6.485 1.00 0.00 C ATOM 422 C SER A 33 -14.928 -3.734 5.217 1.00 0.00 C ATOM 423 O SER A 33 -14.474 -3.448 4.111 1.00 0.00 O ATOM 424 CB SER A 33 -14.690 -1.614 6.524 1.00 0.00 C ATOM 425 OG SER A 33 -14.187 -1.009 7.702 1.00 0.00 O ATOM 0 H SER A 33 -12.399 -2.954 5.753 1.00 0.00 H new ATOM 0 HA SER A 33 -14.811 -3.596 7.347 1.00 0.00 H new ATOM 0 HB2 SER A 33 -14.266 -1.121 5.649 1.00 0.00 H new ATOM 0 HB3 SER A 33 -15.770 -1.478 6.475 1.00 0.00 H new ATOM 0 HG SER A 33 -13.211 -0.942 7.644 1.00 0.00 H new ATOM 431 N GLY A 34 -15.929 -4.593 5.388 1.00 0.00 N ATOM 432 CA GLY A 34 -16.547 -5.248 4.250 1.00 0.00 C ATOM 433 C GLY A 34 -16.570 -4.368 3.016 1.00 0.00 C ATOM 434 O GLY A 34 -16.676 -3.146 3.120 1.00 0.00 O ATOM 0 H GLY A 34 -16.323 -4.847 6.294 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -16.006 -6.168 4.026 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -17.567 -5.533 4.508 1.00 0.00 H new ATOM 438 N ILE A 35 -16.469 -4.990 1.846 1.00 0.00 N ATOM 439 CA ILE A 35 -16.477 -4.254 0.588 1.00 0.00 C ATOM 440 C ILE A 35 -17.645 -4.686 -0.292 1.00 0.00 C ATOM 441 O ILE A 35 -17.698 -5.823 -0.760 1.00 0.00 O ATOM 442 CB ILE A 35 -15.163 -4.453 -0.189 1.00 0.00 C ATOM 443 CG1 ILE A 35 -13.963 -4.133 0.705 1.00 0.00 C ATOM 444 CG2 ILE A 35 -15.148 -3.581 -1.436 1.00 0.00 C ATOM 445 CD1 ILE A 35 -12.695 -4.846 0.292 1.00 0.00 C ATOM 0 H ILE A 35 -16.381 -6.001 1.743 1.00 0.00 H new ATOM 0 HA ILE A 35 -16.584 -3.199 0.840 1.00 0.00 H new ATOM 0 HB ILE A 35 -15.095 -5.496 -0.497 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -13.786 -3.057 0.691 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -14.204 -4.403 1.733 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -14.213 -3.733 -1.975 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -15.985 -3.852 -2.079 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -15.235 -2.533 -1.148 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -11.886 -4.572 0.970 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -12.854 -5.924 0.333 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -12.430 -4.557 -0.725 1.00 0.00 H new ATOM 457 N VAL A 36 -18.581 -3.768 -0.516 1.00 0.00 N ATOM 458 CA VAL A 36 -19.748 -4.052 -1.344 1.00 0.00 C ATOM 459 C VAL A 36 -20.026 -2.908 -2.312 1.00 0.00 C ATOM 460 O VAL A 36 -20.425 -1.818 -1.903 1.00 0.00 O ATOM 461 CB VAL A 36 -21.000 -4.298 -0.482 1.00 0.00 C ATOM 462 CG1 VAL A 36 -22.216 -4.542 -1.363 1.00 0.00 C ATOM 463 CG2 VAL A 36 -20.774 -5.467 0.465 1.00 0.00 C ATOM 0 H VAL A 36 -18.554 -2.822 -0.136 1.00 0.00 H new ATOM 0 HA VAL A 36 -19.523 -4.956 -1.910 1.00 0.00 H new ATOM 0 HB VAL A 36 -21.188 -3.407 0.117 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -23.091 -4.714 -0.736 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -22.388 -3.671 -1.995 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -22.042 -5.416 -1.990 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -21.669 -5.626 1.066 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -20.560 -6.367 -0.112 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -19.931 -5.247 1.120 1.00 0.00 H new ATOM 473 N GLY A 37 -19.814 -3.164 -3.599 1.00 0.00 N ATOM 474 CA GLY A 37 -20.048 -2.146 -4.606 1.00 0.00 C ATOM 475 C GLY A 37 -18.836 -1.909 -5.484 1.00 0.00 C ATOM 476 O GLY A 37 -18.884 -2.133 -6.694 1.00 0.00 O ATOM 0 H GLY A 37 -19.484 -4.058 -3.962 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -20.892 -2.443 -5.229 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -20.326 -1.213 -4.117 1.00 0.00 H new ATOM 480 N ALA A 38 -17.746 -1.454 -4.875 1.00 0.00 N ATOM 481 CA ALA A 38 -16.515 -1.187 -5.610 1.00 0.00 C ATOM 482 C ALA A 38 -15.293 -1.627 -4.812 1.00 0.00 C ATOM 483 O ALA A 38 -15.132 -1.257 -3.649 1.00 0.00 O ATOM 484 CB ALA A 38 -16.417 0.291 -5.956 1.00 0.00 C ATOM 0 H ALA A 38 -17.690 -1.263 -3.875 1.00 0.00 H new ATOM 0 HA ALA A 38 -16.540 -1.764 -6.534 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -15.493 0.476 -6.504 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -17.269 0.578 -6.573 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -16.419 0.880 -5.039 1.00 0.00 H new ATOM 490 N VAL A 39 -14.434 -2.422 -5.443 1.00 0.00 N ATOM 491 CA VAL A 39 -13.226 -2.912 -4.791 1.00 0.00 C ATOM 492 C VAL A 39 -12.029 -2.849 -5.734 1.00 0.00 C ATOM 493 O VAL A 39 -12.187 -2.718 -6.948 1.00 0.00 O ATOM 494 CB VAL A 39 -13.402 -4.362 -4.301 1.00 0.00 C ATOM 495 CG1 VAL A 39 -13.247 -5.339 -5.455 1.00 0.00 C ATOM 496 CG2 VAL A 39 -12.408 -4.672 -3.191 1.00 0.00 C ATOM 0 H VAL A 39 -14.553 -2.740 -6.405 1.00 0.00 H new ATOM 0 HA VAL A 39 -13.044 -2.265 -3.933 1.00 0.00 H new ATOM 0 HB VAL A 39 -14.409 -4.472 -3.898 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -13.375 -6.358 -5.089 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -14.001 -5.129 -6.213 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -12.254 -5.232 -5.891 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -12.546 -5.700 -2.856 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -11.392 -4.545 -3.566 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -12.573 -3.993 -2.355 1.00 0.00 H new ATOM 506 N VAL A 40 -10.830 -2.942 -5.166 1.00 0.00 N ATOM 507 CA VAL A 40 -9.605 -2.897 -5.955 1.00 0.00 C ATOM 508 C VAL A 40 -8.624 -3.975 -5.509 1.00 0.00 C ATOM 509 O VAL A 40 -7.946 -3.831 -4.492 1.00 0.00 O ATOM 510 CB VAL A 40 -8.921 -1.521 -5.851 1.00 0.00 C ATOM 511 CG1 VAL A 40 -7.616 -1.513 -6.632 1.00 0.00 C ATOM 512 CG2 VAL A 40 -9.853 -0.424 -6.343 1.00 0.00 C ATOM 0 H VAL A 40 -10.682 -3.049 -4.163 1.00 0.00 H new ATOM 0 HA VAL A 40 -9.890 -3.076 -6.992 1.00 0.00 H new ATOM 0 HB VAL A 40 -8.691 -1.328 -4.803 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -7.147 -0.533 -6.547 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -6.946 -2.272 -6.229 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -7.819 -1.728 -7.681 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -9.353 0.541 -6.262 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -10.117 -0.610 -7.384 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -10.758 -0.416 -5.736 1.00 0.00 H new ATOM 522 N LYS A 41 -8.552 -5.056 -6.278 1.00 0.00 N ATOM 523 CA LYS A 41 -7.652 -6.160 -5.965 1.00 0.00 C ATOM 524 C LYS A 41 -6.481 -6.201 -6.941 1.00 0.00 C ATOM 525 O LYS A 41 -6.671 -6.344 -8.148 1.00 0.00 O ATOM 526 CB LYS A 41 -8.410 -7.490 -6.005 1.00 0.00 C ATOM 527 CG LYS A 41 -7.554 -8.664 -6.449 1.00 0.00 C ATOM 528 CD LYS A 41 -8.405 -9.797 -6.998 1.00 0.00 C ATOM 529 CE LYS A 41 -7.675 -11.129 -6.923 1.00 0.00 C ATOM 530 NZ LYS A 41 -8.202 -12.107 -7.914 1.00 0.00 N ATOM 0 H LYS A 41 -9.107 -5.191 -7.123 1.00 0.00 H new ATOM 0 HA LYS A 41 -7.259 -6.002 -4.960 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -8.813 -7.699 -5.014 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -9.260 -7.394 -6.681 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -6.849 -8.334 -7.212 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -6.965 -9.025 -5.606 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -9.337 -9.859 -6.436 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -8.671 -9.585 -8.033 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -6.611 -10.970 -7.100 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.773 -11.541 -5.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -7.678 -13.002 -7.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -9.211 -12.278 -7.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -8.085 -11.725 -8.874 1.00 0.00 H new ATOM 544 N ALA A 42 -5.269 -6.076 -6.409 1.00 0.00 N ATOM 545 CA ALA A 42 -4.067 -6.102 -7.233 1.00 0.00 C ATOM 546 C ALA A 42 -3.680 -7.532 -7.595 1.00 0.00 C ATOM 547 O ALA A 42 -3.952 -7.998 -8.701 1.00 0.00 O ATOM 548 CB ALA A 42 -2.919 -5.408 -6.514 1.00 0.00 C ATOM 0 H ALA A 42 -5.094 -5.956 -5.411 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.279 -5.566 -8.158 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.028 -5.435 -7.141 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.190 -4.372 -6.312 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.716 -5.920 -5.573 1.00 0.00 H new ATOM 554 N ARG A 43 -3.044 -8.223 -6.655 1.00 0.00 N ATOM 555 CA ARG A 43 -2.618 -9.600 -6.876 1.00 0.00 C ATOM 556 C ARG A 43 -3.616 -10.582 -6.269 1.00 0.00 C ATOM 557 O ARG A 43 -4.468 -11.129 -6.970 1.00 0.00 O ATOM 558 CB ARG A 43 -1.230 -9.830 -6.274 1.00 0.00 C ATOM 559 CG ARG A 43 -0.098 -9.280 -7.126 1.00 0.00 C ATOM 560 CD ARG A 43 1.168 -9.079 -6.308 1.00 0.00 C ATOM 561 NE ARG A 43 2.206 -8.387 -7.067 1.00 0.00 N ATOM 562 CZ ARG A 43 3.505 -8.514 -6.820 1.00 0.00 C ATOM 563 NH1 ARG A 43 3.923 -9.302 -5.839 1.00 0.00 N ATOM 564 NH2 ARG A 43 4.389 -7.851 -7.554 1.00 0.00 N ATOM 0 H ARG A 43 -2.812 -7.852 -5.733 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.573 -9.772 -7.951 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -1.190 -9.367 -5.288 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.078 -10.900 -6.130 1.00 0.00 H new ATOM 0 HG2 ARG A 43 0.105 -9.965 -7.950 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -0.402 -8.331 -7.568 1.00 0.00 H new ATOM 0 HD2 ARG A 43 0.933 -8.507 -5.411 1.00 0.00 H new ATOM 0 HD3 ARG A 43 1.544 -10.048 -5.979 1.00 0.00 H new ATOM 0 HE ARG A 43 1.918 -7.773 -7.828 1.00 0.00 H new ATOM 0 HH11 ARG A 43 3.246 -9.813 -5.272 1.00 0.00 H new ATOM 0 HH12 ARG A 43 4.921 -9.398 -5.652 1.00 0.00 H new ATOM 0 HH21 ARG A 43 4.071 -7.243 -8.309 1.00 0.00 H new ATOM 0 HH22 ARG A 43 5.386 -7.949 -7.363 1.00 0.00 H new ATOM 578 N ASP A 44 -3.504 -10.801 -4.964 1.00 0.00 N ATOM 579 CA ASP A 44 -4.397 -11.716 -4.263 1.00 0.00 C ATOM 580 C ASP A 44 -5.206 -10.979 -3.200 1.00 0.00 C ATOM 581 O ASP A 44 -6.257 -11.451 -2.765 1.00 0.00 O ATOM 582 CB ASP A 44 -3.597 -12.849 -3.618 1.00 0.00 C ATOM 583 CG ASP A 44 -2.647 -13.515 -4.593 1.00 0.00 C ATOM 584 OD1 ASP A 44 -3.038 -13.710 -5.763 1.00 0.00 O ATOM 585 OD2 ASP A 44 -1.512 -13.839 -4.187 1.00 0.00 O ATOM 0 H ASP A 44 -2.804 -10.357 -4.370 1.00 0.00 H new ATOM 0 HA ASP A 44 -5.089 -12.139 -4.992 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -3.030 -12.455 -2.775 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -4.285 -13.594 -3.219 1.00 0.00 H new ATOM 590 N LYS A 45 -4.710 -9.818 -2.785 1.00 0.00 N ATOM 591 CA LYS A 45 -5.385 -9.014 -1.774 1.00 0.00 C ATOM 592 C LYS A 45 -6.389 -8.063 -2.416 1.00 0.00 C ATOM 593 O LYS A 45 -6.383 -7.867 -3.632 1.00 0.00 O ATOM 594 CB LYS A 45 -4.363 -8.220 -0.958 1.00 0.00 C ATOM 595 CG LYS A 45 -3.824 -8.975 0.244 1.00 0.00 C ATOM 596 CD LYS A 45 -3.379 -8.027 1.345 1.00 0.00 C ATOM 597 CE LYS A 45 -2.123 -7.265 0.951 1.00 0.00 C ATOM 598 NZ LYS A 45 -0.891 -8.070 1.179 1.00 0.00 N ATOM 0 H LYS A 45 -3.842 -9.413 -3.134 1.00 0.00 H new ATOM 0 HA LYS A 45 -5.925 -9.689 -1.110 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.531 -7.943 -1.605 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -4.824 -7.293 -0.617 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -4.593 -9.645 0.629 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -2.983 -9.597 -0.063 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -4.180 -7.321 1.565 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -3.192 -8.591 2.259 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -2.184 -6.984 -0.100 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -2.064 -6.340 1.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -0.069 -7.436 1.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -0.987 -8.608 2.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -0.755 -8.729 0.386 1.00 0.00 H new ATOM 612 N TYR A 46 -7.249 -7.473 -1.593 1.00 0.00 N ATOM 613 CA TYR A 46 -8.259 -6.542 -2.082 1.00 0.00 C ATOM 614 C TYR A 46 -8.247 -5.250 -1.271 1.00 0.00 C ATOM 615 O TYR A 46 -7.968 -5.259 -0.072 1.00 0.00 O ATOM 616 CB TYR A 46 -9.646 -7.183 -2.019 1.00 0.00 C ATOM 617 CG TYR A 46 -9.764 -8.452 -2.833 1.00 0.00 C ATOM 618 CD1 TYR A 46 -8.955 -9.550 -2.565 1.00 0.00 C ATOM 619 CD2 TYR A 46 -10.683 -8.553 -3.870 1.00 0.00 C ATOM 620 CE1 TYR A 46 -9.059 -10.711 -3.307 1.00 0.00 C ATOM 621 CE2 TYR A 46 -10.795 -9.711 -4.615 1.00 0.00 C ATOM 622 CZ TYR A 46 -9.980 -10.787 -4.330 1.00 0.00 C ATOM 623 OH TYR A 46 -10.087 -11.941 -5.072 1.00 0.00 O ATOM 0 H TYR A 46 -7.267 -7.623 -0.584 1.00 0.00 H new ATOM 0 HA TYR A 46 -8.023 -6.301 -3.119 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -9.888 -7.404 -0.979 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -10.386 -6.464 -2.372 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -8.233 -9.495 -1.764 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -11.321 -7.712 -4.098 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -8.422 -11.555 -3.087 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -11.517 -9.774 -5.416 1.00 0.00 H new ATOM 0 HH TYR A 46 -10.784 -11.829 -5.752 1.00 0.00 H new ATOM 633 N ARG A 47 -8.552 -4.140 -1.935 1.00 0.00 N ATOM 634 CA ARG A 47 -8.576 -2.839 -1.277 1.00 0.00 C ATOM 635 C ARG A 47 -9.639 -1.936 -1.897 1.00 0.00 C ATOM 636 O ARG A 47 -9.865 -1.966 -3.107 1.00 0.00 O ATOM 637 CB ARG A 47 -7.204 -2.169 -1.374 1.00 0.00 C ATOM 638 CG ARG A 47 -6.089 -2.966 -0.717 1.00 0.00 C ATOM 639 CD ARG A 47 -5.927 -2.593 0.749 1.00 0.00 C ATOM 640 NE ARG A 47 -4.777 -3.256 1.358 1.00 0.00 N ATOM 641 CZ ARG A 47 -3.570 -2.706 1.440 1.00 0.00 C ATOM 642 NH1 ARG A 47 -3.357 -1.492 0.954 1.00 0.00 N ATOM 643 NH2 ARG A 47 -2.574 -3.373 2.009 1.00 0.00 N ATOM 0 H ARG A 47 -8.786 -4.115 -2.928 1.00 0.00 H new ATOM 0 HA ARG A 47 -8.823 -2.996 -0.227 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -6.958 -2.014 -2.425 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -7.257 -1.184 -0.911 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -6.304 -4.031 -0.801 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -5.152 -2.787 -1.245 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.812 -1.513 0.838 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -6.832 -2.863 1.294 1.00 0.00 H new ATOM 0 HE ARG A 47 -4.907 -4.192 1.741 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -4.120 -0.977 0.516 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -2.430 -1.072 1.018 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -2.735 -4.308 2.384 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -1.648 -2.951 2.072 1.00 0.00 H new ATOM 657 N HIS A 48 -10.289 -1.134 -1.059 1.00 0.00 N ATOM 658 CA HIS A 48 -11.328 -0.223 -1.524 1.00 0.00 C ATOM 659 C HIS A 48 -10.795 0.695 -2.621 1.00 0.00 C ATOM 660 O HIS A 48 -9.587 0.851 -2.800 1.00 0.00 O ATOM 661 CB HIS A 48 -11.863 0.612 -0.360 1.00 0.00 C ATOM 662 CG HIS A 48 -13.003 -0.034 0.365 1.00 0.00 C ATOM 663 ND1 HIS A 48 -13.052 -0.151 1.738 1.00 0.00 N ATOM 664 CD2 HIS A 48 -14.143 -0.597 -0.100 1.00 0.00 C ATOM 665 CE1 HIS A 48 -14.172 -0.760 2.086 1.00 0.00 C ATOM 666 NE2 HIS A 48 -14.852 -1.041 0.989 1.00 0.00 N ATOM 0 H HIS A 48 -10.114 -1.097 -0.055 1.00 0.00 H new ATOM 0 HA HIS A 48 -12.141 -0.820 -1.937 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -11.053 0.798 0.345 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -12.186 1.582 -0.738 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -12.336 0.181 2.384 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -14.440 -0.681 -1.135 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -14.479 -0.989 3.096 1.00 0.00 H new ATOM 674 N PRO A 49 -11.716 1.316 -3.372 1.00 0.00 N ATOM 675 CA PRO A 49 -11.362 2.229 -4.464 1.00 0.00 C ATOM 676 C PRO A 49 -10.754 3.532 -3.956 1.00 0.00 C ATOM 677 O PRO A 49 -10.208 4.315 -4.732 1.00 0.00 O ATOM 678 CB PRO A 49 -12.703 2.496 -5.151 1.00 0.00 C ATOM 679 CG PRO A 49 -13.724 2.267 -4.092 1.00 0.00 C ATOM 680 CD PRO A 49 -13.173 1.177 -3.214 1.00 0.00 C ATOM 0 HA PRO A 49 -10.607 1.802 -5.124 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -12.754 3.514 -5.537 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -12.854 1.827 -5.998 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -13.903 3.177 -3.519 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -14.679 1.972 -4.528 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -13.479 1.304 -2.176 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -13.519 0.193 -3.530 1.00 0.00 H new ATOM 688 N GLU A 50 -10.853 3.756 -2.650 1.00 0.00 N ATOM 689 CA GLU A 50 -10.313 4.966 -2.040 1.00 0.00 C ATOM 690 C GLU A 50 -9.220 4.625 -1.031 1.00 0.00 C ATOM 691 O GLU A 50 -8.380 5.462 -0.701 1.00 0.00 O ATOM 692 CB GLU A 50 -11.427 5.759 -1.353 1.00 0.00 C ATOM 693 CG GLU A 50 -11.925 5.121 -0.068 1.00 0.00 C ATOM 694 CD GLU A 50 -13.302 5.614 0.333 1.00 0.00 C ATOM 695 OE1 GLU A 50 -13.459 6.837 0.529 1.00 0.00 O ATOM 696 OE2 GLU A 50 -14.221 4.777 0.451 1.00 0.00 O ATOM 0 H GLU A 50 -11.302 3.116 -1.994 1.00 0.00 H new ATOM 0 HA GLU A 50 -9.877 5.577 -2.830 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -11.064 6.763 -1.133 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -12.264 5.866 -2.043 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -11.953 4.038 -0.191 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -11.219 5.332 0.735 1.00 0.00 H new ATOM 703 N CYS A 51 -9.238 3.389 -0.543 1.00 0.00 N ATOM 704 CA CYS A 51 -8.251 2.935 0.430 1.00 0.00 C ATOM 705 C CYS A 51 -6.918 2.635 -0.249 1.00 0.00 C ATOM 706 O CYS A 51 -5.852 2.900 0.308 1.00 0.00 O ATOM 707 CB CYS A 51 -8.758 1.689 1.158 1.00 0.00 C ATOM 708 SG CYS A 51 -10.090 2.017 2.356 1.00 0.00 S ATOM 0 H CYS A 51 -9.926 2.683 -0.806 1.00 0.00 H new ATOM 0 HA CYS A 51 -8.097 3.734 1.156 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -9.116 0.971 0.420 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -7.923 1.221 1.679 1.00 0.00 H new ATOM 0 HG CYS A 51 -10.530 0.891 2.835 1.00 0.00 H new ATOM 713 N PHE A 52 -6.985 2.081 -1.454 1.00 0.00 N ATOM 714 CA PHE A 52 -5.784 1.744 -2.209 1.00 0.00 C ATOM 715 C PHE A 52 -4.851 2.947 -2.313 1.00 0.00 C ATOM 716 O PHE A 52 -5.077 3.854 -3.114 1.00 0.00 O ATOM 717 CB PHE A 52 -6.157 1.251 -3.609 1.00 0.00 C ATOM 718 CG PHE A 52 -5.197 0.237 -4.163 1.00 0.00 C ATOM 719 CD1 PHE A 52 -4.838 -0.875 -3.418 1.00 0.00 C ATOM 720 CD2 PHE A 52 -4.655 0.395 -5.428 1.00 0.00 C ATOM 721 CE1 PHE A 52 -3.955 -1.810 -3.925 1.00 0.00 C ATOM 722 CE2 PHE A 52 -3.772 -0.537 -5.940 1.00 0.00 C ATOM 723 CZ PHE A 52 -3.422 -1.641 -5.188 1.00 0.00 C ATOM 0 H PHE A 52 -7.859 1.856 -1.929 1.00 0.00 H new ATOM 0 HA PHE A 52 -5.263 0.947 -1.678 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -7.156 0.815 -3.578 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -6.203 2.104 -4.286 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -5.253 -1.013 -2.430 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -4.925 1.256 -6.021 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -3.682 -2.672 -3.334 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -3.356 -0.402 -6.928 1.00 0.00 H new ATOM 0 HZ PHE A 52 -2.733 -2.371 -5.587 1.00 0.00 H new ATOM 733 N VAL A 53 -3.803 2.948 -1.496 1.00 0.00 N ATOM 734 CA VAL A 53 -2.835 4.039 -1.495 1.00 0.00 C ATOM 735 C VAL A 53 -1.485 3.575 -0.960 1.00 0.00 C ATOM 736 O VAL A 53 -1.334 2.430 -0.531 1.00 0.00 O ATOM 737 CB VAL A 53 -3.329 5.227 -0.649 1.00 0.00 C ATOM 738 CG1 VAL A 53 -4.651 5.753 -1.188 1.00 0.00 C ATOM 739 CG2 VAL A 53 -3.463 4.822 0.811 1.00 0.00 C ATOM 0 H VAL A 53 -3.602 2.206 -0.826 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.721 4.362 -2.530 1.00 0.00 H new ATOM 0 HB VAL A 53 -2.593 6.028 -0.714 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -4.985 6.592 -0.578 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -4.518 6.084 -2.218 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -5.399 4.960 -1.155 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -3.813 5.674 1.394 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -4.178 4.004 0.898 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -2.494 4.497 1.189 1.00 0.00 H new ATOM 749 N CYS A 54 -0.504 4.471 -0.989 1.00 0.00 N ATOM 750 CA CYS A 54 0.835 4.155 -0.507 1.00 0.00 C ATOM 751 C CYS A 54 0.857 4.059 1.016 1.00 0.00 C ATOM 752 O CYS A 54 -0.107 4.431 1.685 1.00 0.00 O ATOM 753 CB CYS A 54 1.832 5.216 -0.976 1.00 0.00 C ATOM 754 SG CYS A 54 3.578 4.751 -0.742 1.00 0.00 S ATOM 0 H CYS A 54 -0.612 5.422 -1.341 1.00 0.00 H new ATOM 0 HA CYS A 54 1.123 3.188 -0.919 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.660 5.419 -2.033 1.00 0.00 H new ATOM 0 HB3 CYS A 54 1.639 6.144 -0.438 1.00 0.00 H new ATOM 0 HG CYS A 54 4.307 5.333 -1.648 1.00 0.00 H new ATOM 759 N ALA A 55 1.963 3.559 1.556 1.00 0.00 N ATOM 760 CA ALA A 55 2.112 3.416 2.999 1.00 0.00 C ATOM 761 C ALA A 55 3.058 4.472 3.560 1.00 0.00 C ATOM 762 O ALA A 55 3.183 4.624 4.776 1.00 0.00 O ATOM 763 CB ALA A 55 2.611 2.021 3.343 1.00 0.00 C ATOM 0 H ALA A 55 2.770 3.246 1.016 1.00 0.00 H new ATOM 0 HA ALA A 55 1.134 3.562 3.457 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.718 1.929 4.424 1.00 0.00 H new ATOM 0 HB2 ALA A 55 1.896 1.280 2.984 1.00 0.00 H new ATOM 0 HB3 ALA A 55 3.577 1.853 2.868 1.00 0.00 H new ATOM 769 N ASP A 56 3.723 5.198 2.668 1.00 0.00 N ATOM 770 CA ASP A 56 4.659 6.240 3.075 1.00 0.00 C ATOM 771 C ASP A 56 4.082 7.625 2.800 1.00 0.00 C ATOM 772 O ASP A 56 4.237 8.545 3.604 1.00 0.00 O ATOM 773 CB ASP A 56 5.991 6.074 2.342 1.00 0.00 C ATOM 774 CG ASP A 56 7.152 6.676 3.108 1.00 0.00 C ATOM 775 OD1 ASP A 56 7.033 6.829 4.341 1.00 0.00 O ATOM 776 OD2 ASP A 56 8.180 6.995 2.473 1.00 0.00 O ATOM 0 H ASP A 56 3.631 5.084 1.659 1.00 0.00 H new ATOM 0 HA ASP A 56 4.829 6.143 4.147 1.00 0.00 H new ATOM 0 HB2 ASP A 56 6.181 5.014 2.175 1.00 0.00 H new ATOM 0 HB3 ASP A 56 5.924 6.544 1.361 1.00 0.00 H new ATOM 781 N CYS A 57 3.418 7.768 1.658 1.00 0.00 N ATOM 782 CA CYS A 57 2.819 9.041 1.275 1.00 0.00 C ATOM 783 C CYS A 57 1.302 8.918 1.166 1.00 0.00 C ATOM 784 O CYS A 57 0.590 9.919 1.100 1.00 0.00 O ATOM 785 CB CYS A 57 3.399 9.521 -0.057 1.00 0.00 C ATOM 786 SG CYS A 57 3.230 8.322 -1.417 1.00 0.00 S ATOM 0 H CYS A 57 3.281 7.017 0.981 1.00 0.00 H new ATOM 0 HA CYS A 57 3.052 9.771 2.050 1.00 0.00 H new ATOM 0 HB2 CYS A 57 2.905 10.450 -0.342 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.455 9.751 0.081 1.00 0.00 H new ATOM 0 HG CYS A 57 3.536 7.134 -0.988 1.00 0.00 H new ATOM 791 N ASN A 58 0.814 7.681 1.148 1.00 0.00 N ATOM 792 CA ASN A 58 -0.619 7.426 1.047 1.00 0.00 C ATOM 793 C ASN A 58 -1.179 7.982 -0.259 1.00 0.00 C ATOM 794 O ASN A 58 -2.277 8.540 -0.288 1.00 0.00 O ATOM 795 CB ASN A 58 -1.354 8.048 2.236 1.00 0.00 C ATOM 796 CG ASN A 58 -2.596 7.267 2.620 1.00 0.00 C ATOM 797 OD1 ASN A 58 -3.708 7.615 2.224 1.00 0.00 O ATOM 798 ND2 ASN A 58 -2.411 6.206 3.397 1.00 0.00 N ATOM 0 H ASN A 58 1.389 6.840 1.202 1.00 0.00 H new ATOM 0 HA ASN A 58 -0.773 6.347 1.058 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -0.680 8.097 3.091 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -1.634 9.073 1.991 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -3.209 5.642 3.689 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -1.471 5.955 3.701 1.00 0.00 H new ATOM 805 N LEU A 59 -0.419 7.824 -1.337 1.00 0.00 N ATOM 806 CA LEU A 59 -0.840 8.310 -2.647 1.00 0.00 C ATOM 807 C LEU A 59 -1.698 7.271 -3.362 1.00 0.00 C ATOM 808 O LEU A 59 -1.530 6.069 -3.163 1.00 0.00 O ATOM 809 CB LEU A 59 0.381 8.655 -3.501 1.00 0.00 C ATOM 810 CG LEU A 59 0.093 9.104 -4.934 1.00 0.00 C ATOM 811 CD1 LEU A 59 -0.735 10.379 -4.937 1.00 0.00 C ATOM 812 CD2 LEU A 59 1.392 9.307 -5.701 1.00 0.00 C ATOM 0 H LEU A 59 0.491 7.364 -1.330 1.00 0.00 H new ATOM 0 HA LEU A 59 -1.438 9.209 -2.499 1.00 0.00 H new ATOM 0 HB2 LEU A 59 0.939 9.446 -2.999 1.00 0.00 H new ATOM 0 HB3 LEU A 59 1.031 7.781 -3.539 1.00 0.00 H new ATOM 0 HG LEU A 59 -0.480 8.322 -5.431 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -0.930 10.684 -5.965 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -1.681 10.200 -4.426 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -0.188 11.169 -4.422 1.00 0.00 H new ATOM 0 HD21 LEU A 59 1.168 9.626 -6.719 1.00 0.00 H new ATOM 0 HD22 LEU A 59 1.992 10.070 -5.205 1.00 0.00 H new ATOM 0 HD23 LEU A 59 1.948 8.370 -5.729 1.00 0.00 H new ATOM 824 N ASN A 60 -2.617 7.745 -4.198 1.00 0.00 N ATOM 825 CA ASN A 60 -3.500 6.857 -4.945 1.00 0.00 C ATOM 826 C ASN A 60 -2.700 5.951 -5.877 1.00 0.00 C ATOM 827 O ASN A 60 -2.029 6.424 -6.795 1.00 0.00 O ATOM 828 CB ASN A 60 -4.512 7.672 -5.753 1.00 0.00 C ATOM 829 CG ASN A 60 -5.615 8.247 -4.885 1.00 0.00 C ATOM 830 OD1 ASN A 60 -5.548 9.399 -4.458 1.00 0.00 O ATOM 831 ND2 ASN A 60 -6.639 7.443 -4.621 1.00 0.00 N ATOM 0 H ASN A 60 -2.769 8.738 -4.375 1.00 0.00 H new ATOM 0 HA ASN A 60 -4.035 6.232 -4.230 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -3.995 8.484 -6.265 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -4.952 7.039 -6.523 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -7.411 7.774 -4.043 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -6.653 6.495 -4.996 1.00 0.00 H new ATOM 838 N LEU A 61 -2.778 4.647 -5.635 1.00 0.00 N ATOM 839 CA LEU A 61 -2.062 3.674 -6.452 1.00 0.00 C ATOM 840 C LEU A 61 -2.982 3.066 -7.507 1.00 0.00 C ATOM 841 O LEU A 61 -2.528 2.626 -8.563 1.00 0.00 O ATOM 842 CB LEU A 61 -1.478 2.568 -5.570 1.00 0.00 C ATOM 843 CG LEU A 61 -0.591 3.030 -4.414 1.00 0.00 C ATOM 844 CD1 LEU A 61 -0.241 1.860 -3.509 1.00 0.00 C ATOM 845 CD2 LEU A 61 0.672 3.694 -4.943 1.00 0.00 C ATOM 0 H LEU A 61 -3.330 4.239 -4.880 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.249 4.192 -6.960 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -2.302 1.985 -5.159 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -0.897 1.896 -6.202 1.00 0.00 H new ATOM 0 HG LEU A 61 -1.145 3.763 -3.827 1.00 0.00 H new ATOM 0 HD11 LEU A 61 0.391 2.208 -2.692 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -1.155 1.429 -3.102 1.00 0.00 H new ATOM 0 HD13 LEU A 61 0.293 1.103 -4.083 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.291 4.017 -4.106 1.00 0.00 H new ATOM 0 HD22 LEU A 61 1.229 2.983 -5.553 1.00 0.00 H new ATOM 0 HD23 LEU A 61 0.402 4.559 -5.549 1.00 0.00 H new ATOM 857 N LYS A 62 -4.277 3.048 -7.214 1.00 0.00 N ATOM 858 CA LYS A 62 -5.263 2.499 -8.137 1.00 0.00 C ATOM 859 C LYS A 62 -4.879 2.795 -9.583 1.00 0.00 C ATOM 860 O LYS A 62 -4.588 1.882 -10.356 1.00 0.00 O ATOM 861 CB LYS A 62 -6.649 3.076 -7.838 1.00 0.00 C ATOM 862 CG LYS A 62 -7.643 2.889 -8.972 1.00 0.00 C ATOM 863 CD LYS A 62 -8.161 1.461 -9.030 1.00 0.00 C ATOM 864 CE LYS A 62 -8.570 1.074 -10.442 1.00 0.00 C ATOM 865 NZ LYS A 62 -9.998 1.394 -10.714 1.00 0.00 N ATOM 0 H LYS A 62 -4.669 3.408 -6.344 1.00 0.00 H new ATOM 0 HA LYS A 62 -5.289 1.418 -8.000 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -7.044 2.604 -6.938 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -6.552 4.140 -7.623 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -8.480 3.575 -8.841 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -7.168 3.143 -9.919 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -7.390 0.778 -8.673 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -9.015 1.355 -8.361 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -7.938 1.597 -11.159 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -8.403 0.007 -10.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -10.237 1.115 -11.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -10.603 0.875 -10.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -10.153 2.416 -10.599 1.00 0.00 H new ATOM 879 N GLN A 63 -4.878 4.075 -9.940 1.00 0.00 N ATOM 880 CA GLN A 63 -4.528 4.490 -11.294 1.00 0.00 C ATOM 881 C GLN A 63 -3.017 4.461 -11.498 1.00 0.00 C ATOM 882 O GLN A 63 -2.529 4.049 -12.551 1.00 0.00 O ATOM 883 CB GLN A 63 -5.066 5.894 -11.575 1.00 0.00 C ATOM 884 CG GLN A 63 -4.740 6.900 -10.483 1.00 0.00 C ATOM 885 CD GLN A 63 -4.919 8.335 -10.940 1.00 0.00 C ATOM 886 OE1 GLN A 63 -3.954 9.095 -11.028 1.00 0.00 O ATOM 887 NE2 GLN A 63 -6.158 8.713 -11.233 1.00 0.00 N ATOM 0 H GLN A 63 -5.115 4.842 -9.311 1.00 0.00 H new ATOM 0 HA GLN A 63 -4.984 3.788 -11.992 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -4.654 6.249 -12.520 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -6.148 5.842 -11.698 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -5.380 6.715 -9.620 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -3.711 6.753 -10.154 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -6.928 8.049 -11.146 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -6.340 9.667 -11.545 1.00 0.00 H new ATOM 896 N LYS A 64 -2.279 4.903 -10.485 1.00 0.00 N ATOM 897 CA LYS A 64 -0.823 4.928 -10.552 1.00 0.00 C ATOM 898 C LYS A 64 -0.251 3.514 -10.498 1.00 0.00 C ATOM 899 O LYS A 64 -0.992 2.539 -10.385 1.00 0.00 O ATOM 900 CB LYS A 64 -0.253 5.764 -9.403 1.00 0.00 C ATOM 901 CG LYS A 64 -0.707 7.213 -9.423 1.00 0.00 C ATOM 902 CD LYS A 64 -0.028 8.025 -8.332 1.00 0.00 C ATOM 903 CE LYS A 64 -0.525 9.462 -8.316 1.00 0.00 C ATOM 904 NZ LYS A 64 0.306 10.345 -9.181 1.00 0.00 N ATOM 0 H LYS A 64 -2.666 5.249 -9.607 1.00 0.00 H new ATOM 0 HA LYS A 64 -0.536 5.381 -11.501 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -0.547 5.313 -8.455 1.00 0.00 H new ATOM 0 HB3 LYS A 64 0.836 5.732 -9.447 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -0.485 7.651 -10.396 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -1.788 7.258 -9.292 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -0.216 7.563 -7.363 1.00 0.00 H new ATOM 0 HD3 LYS A 64 1.051 8.014 -8.487 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -1.561 9.492 -8.655 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -0.513 9.839 -7.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -0.065 11.316 -9.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 1.289 10.336 -8.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 0.274 10.000 -10.162 1.00 0.00 H new ATOM 918 N GLY A 65 1.072 3.412 -10.577 1.00 0.00 N ATOM 919 CA GLY A 65 1.720 2.114 -10.534 1.00 0.00 C ATOM 920 C GLY A 65 1.848 1.577 -9.122 1.00 0.00 C ATOM 921 O GLY A 65 2.662 2.064 -8.337 1.00 0.00 O ATOM 0 H GLY A 65 1.707 4.205 -10.670 1.00 0.00 H new ATOM 0 HA2 GLY A 65 1.151 1.407 -11.138 1.00 0.00 H new ATOM 0 HA3 GLY A 65 2.711 2.191 -10.982 1.00 0.00 H new ATOM 925 N TYR A 66 1.043 0.572 -8.798 1.00 0.00 N ATOM 926 CA TYR A 66 1.067 -0.029 -7.470 1.00 0.00 C ATOM 927 C TYR A 66 2.256 -0.974 -7.321 1.00 0.00 C ATOM 928 O TYR A 66 2.757 -1.519 -8.305 1.00 0.00 O ATOM 929 CB TYR A 66 -0.236 -0.785 -7.205 1.00 0.00 C ATOM 930 CG TYR A 66 -0.272 -2.164 -7.825 1.00 0.00 C ATOM 931 CD1 TYR A 66 0.221 -3.268 -7.141 1.00 0.00 C ATOM 932 CD2 TYR A 66 -0.802 -2.363 -9.094 1.00 0.00 C ATOM 933 CE1 TYR A 66 0.191 -4.529 -7.703 1.00 0.00 C ATOM 934 CE2 TYR A 66 -0.838 -3.621 -9.664 1.00 0.00 C ATOM 935 CZ TYR A 66 -0.340 -4.701 -8.965 1.00 0.00 C ATOM 936 OH TYR A 66 -0.374 -5.956 -9.528 1.00 0.00 O ATOM 0 H TYR A 66 0.365 0.156 -9.437 1.00 0.00 H new ATOM 0 HA TYR A 66 1.169 0.773 -6.738 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -0.381 -0.876 -6.129 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -1.071 -0.200 -7.591 1.00 0.00 H new ATOM 0 HD1 TYR A 66 0.635 -3.138 -6.152 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -1.193 -1.520 -9.644 1.00 0.00 H new ATOM 0 HE1 TYR A 66 0.581 -5.376 -7.158 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -1.254 -3.758 -10.651 1.00 0.00 H new ATOM 0 HH TYR A 66 -0.780 -5.904 -10.419 1.00 0.00 H new ATOM 946 N PHE A 67 2.701 -1.164 -6.084 1.00 0.00 N ATOM 947 CA PHE A 67 3.831 -2.043 -5.804 1.00 0.00 C ATOM 948 C PHE A 67 3.575 -2.876 -4.551 1.00 0.00 C ATOM 949 O PHE A 67 2.683 -2.569 -3.760 1.00 0.00 O ATOM 950 CB PHE A 67 5.112 -1.223 -5.633 1.00 0.00 C ATOM 951 CG PHE A 67 5.802 -0.912 -6.930 1.00 0.00 C ATOM 952 CD1 PHE A 67 5.190 -0.114 -7.882 1.00 0.00 C ATOM 953 CD2 PHE A 67 7.064 -1.419 -7.197 1.00 0.00 C ATOM 954 CE1 PHE A 67 5.823 0.175 -9.076 1.00 0.00 C ATOM 955 CE2 PHE A 67 7.702 -1.133 -8.389 1.00 0.00 C ATOM 956 CZ PHE A 67 7.080 -0.337 -9.331 1.00 0.00 C ATOM 0 H PHE A 67 2.297 -0.721 -5.259 1.00 0.00 H new ATOM 0 HA PHE A 67 3.951 -2.720 -6.650 1.00 0.00 H new ATOM 0 HB2 PHE A 67 4.871 -0.289 -5.126 1.00 0.00 H new ATOM 0 HB3 PHE A 67 5.800 -1.768 -4.987 1.00 0.00 H new ATOM 0 HD1 PHE A 67 4.206 0.287 -7.689 1.00 0.00 H new ATOM 0 HD2 PHE A 67 7.554 -2.044 -6.466 1.00 0.00 H new ATOM 0 HE1 PHE A 67 5.335 0.801 -9.809 1.00 0.00 H new ATOM 0 HE2 PHE A 67 8.687 -1.532 -8.584 1.00 0.00 H new ATOM 0 HZ PHE A 67 7.575 -0.116 -10.265 1.00 0.00 H new ATOM 966 N PHE A 68 4.364 -3.931 -4.378 1.00 0.00 N ATOM 967 CA PHE A 68 4.223 -4.810 -3.223 1.00 0.00 C ATOM 968 C PHE A 68 5.579 -5.082 -2.578 1.00 0.00 C ATOM 969 O PHE A 68 6.374 -5.873 -3.086 1.00 0.00 O ATOM 970 CB PHE A 68 3.569 -6.130 -3.637 1.00 0.00 C ATOM 971 CG PHE A 68 2.070 -6.109 -3.548 1.00 0.00 C ATOM 972 CD1 PHE A 68 1.432 -6.280 -2.329 1.00 0.00 C ATOM 973 CD2 PHE A 68 1.298 -5.919 -4.682 1.00 0.00 C ATOM 974 CE1 PHE A 68 0.053 -6.261 -2.244 1.00 0.00 C ATOM 975 CE2 PHE A 68 -0.082 -5.899 -4.603 1.00 0.00 C ATOM 976 CZ PHE A 68 -0.705 -6.071 -3.382 1.00 0.00 C ATOM 0 H PHE A 68 5.108 -4.198 -5.023 1.00 0.00 H new ATOM 0 HA PHE A 68 3.586 -4.310 -2.493 1.00 0.00 H new ATOM 0 HB2 PHE A 68 3.861 -6.366 -4.660 1.00 0.00 H new ATOM 0 HB3 PHE A 68 3.952 -6.930 -3.004 1.00 0.00 H new ATOM 0 HD1 PHE A 68 2.020 -6.430 -1.435 1.00 0.00 H new ATOM 0 HD2 PHE A 68 1.780 -5.785 -5.639 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -0.431 -6.395 -1.288 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -0.672 -5.749 -5.495 1.00 0.00 H new ATOM 0 HZ PHE A 68 -1.783 -6.057 -3.318 1.00 0.00 H new ATOM 986 N VAL A 69 5.837 -4.419 -1.455 1.00 0.00 N ATOM 987 CA VAL A 69 7.096 -4.589 -0.739 1.00 0.00 C ATOM 988 C VAL A 69 6.857 -5.083 0.683 1.00 0.00 C ATOM 989 O VAL A 69 6.395 -4.332 1.542 1.00 0.00 O ATOM 990 CB VAL A 69 7.893 -3.272 -0.686 1.00 0.00 C ATOM 991 CG1 VAL A 69 9.184 -3.460 0.096 1.00 0.00 C ATOM 992 CG2 VAL A 69 8.181 -2.767 -2.092 1.00 0.00 C ATOM 0 H VAL A 69 5.191 -3.759 -1.021 1.00 0.00 H new ATOM 0 HA VAL A 69 7.674 -5.333 -1.287 1.00 0.00 H new ATOM 0 HB VAL A 69 7.290 -2.523 -0.172 1.00 0.00 H new ATOM 0 HG11 VAL A 69 9.734 -2.519 0.123 1.00 0.00 H new ATOM 0 HG12 VAL A 69 8.951 -3.773 1.114 1.00 0.00 H new ATOM 0 HG13 VAL A 69 9.794 -4.223 -0.387 1.00 0.00 H new ATOM 0 HG21 VAL A 69 8.745 -1.836 -2.036 1.00 0.00 H new ATOM 0 HG22 VAL A 69 8.764 -3.512 -2.634 1.00 0.00 H new ATOM 0 HG23 VAL A 69 7.241 -2.591 -2.615 1.00 0.00 H new ATOM 1002 N GLU A 70 7.175 -6.350 0.925 1.00 0.00 N ATOM 1003 CA GLU A 70 6.995 -6.945 2.244 1.00 0.00 C ATOM 1004 C GLU A 70 5.518 -6.984 2.625 1.00 0.00 C ATOM 1005 O GLU A 70 5.156 -6.755 3.779 1.00 0.00 O ATOM 1006 CB GLU A 70 7.783 -6.159 3.294 1.00 0.00 C ATOM 1007 CG GLU A 70 9.287 -6.198 3.082 1.00 0.00 C ATOM 1008 CD GLU A 70 10.060 -5.708 4.291 1.00 0.00 C ATOM 1009 OE1 GLU A 70 9.567 -4.789 4.977 1.00 0.00 O ATOM 1010 OE2 GLU A 70 11.157 -6.245 4.551 1.00 0.00 O ATOM 0 H GLU A 70 7.559 -6.985 0.225 1.00 0.00 H new ATOM 0 HA GLU A 70 7.371 -7.967 2.208 1.00 0.00 H new ATOM 0 HB2 GLU A 70 7.450 -5.121 3.284 1.00 0.00 H new ATOM 0 HB3 GLU A 70 7.553 -6.558 4.282 1.00 0.00 H new ATOM 0 HG2 GLU A 70 9.591 -7.219 2.850 1.00 0.00 H new ATOM 0 HG3 GLU A 70 9.544 -5.585 2.218 1.00 0.00 H new ATOM 1017 N GLY A 71 4.667 -7.276 1.646 1.00 0.00 N ATOM 1018 CA GLY A 71 3.239 -7.340 1.897 1.00 0.00 C ATOM 1019 C GLY A 71 2.574 -5.981 1.809 1.00 0.00 C ATOM 1020 O GLY A 71 1.421 -5.873 1.391 1.00 0.00 O ATOM 0 H GLY A 71 4.941 -7.470 0.683 1.00 0.00 H new ATOM 0 HA2 GLY A 71 2.776 -8.015 1.177 1.00 0.00 H new ATOM 0 HA3 GLY A 71 3.066 -7.763 2.887 1.00 0.00 H new ATOM 1024 N GLU A 72 3.301 -4.940 2.205 1.00 0.00 N ATOM 1025 CA GLU A 72 2.772 -3.582 2.170 1.00 0.00 C ATOM 1026 C GLU A 72 2.851 -3.003 0.760 1.00 0.00 C ATOM 1027 O GLU A 72 3.711 -3.388 -0.033 1.00 0.00 O ATOM 1028 CB GLU A 72 3.539 -2.687 3.145 1.00 0.00 C ATOM 1029 CG GLU A 72 2.887 -1.333 3.370 1.00 0.00 C ATOM 1030 CD GLU A 72 3.157 -0.779 4.756 1.00 0.00 C ATOM 1031 OE1 GLU A 72 2.405 -1.125 5.691 1.00 0.00 O ATOM 1032 OE2 GLU A 72 4.122 0.001 4.905 1.00 0.00 O ATOM 0 H GLU A 72 4.257 -5.012 2.553 1.00 0.00 H new ATOM 0 HA GLU A 72 1.725 -3.620 2.470 1.00 0.00 H new ATOM 0 HB2 GLU A 72 3.630 -3.201 4.102 1.00 0.00 H new ATOM 0 HB3 GLU A 72 4.550 -2.536 2.767 1.00 0.00 H new ATOM 0 HG2 GLU A 72 3.254 -0.629 2.623 1.00 0.00 H new ATOM 0 HG3 GLU A 72 1.811 -1.423 3.222 1.00 0.00 H new ATOM 1039 N LEU A 73 1.948 -2.077 0.456 1.00 0.00 N ATOM 1040 CA LEU A 73 1.914 -1.445 -0.858 1.00 0.00 C ATOM 1041 C LEU A 73 2.742 -0.163 -0.867 1.00 0.00 C ATOM 1042 O LEU A 73 3.077 0.379 0.186 1.00 0.00 O ATOM 1043 CB LEU A 73 0.471 -1.136 -1.260 1.00 0.00 C ATOM 1044 CG LEU A 73 -0.252 -2.225 -2.053 1.00 0.00 C ATOM 1045 CD1 LEU A 73 -1.748 -2.176 -1.784 1.00 0.00 C ATOM 1046 CD2 LEU A 73 0.029 -2.078 -3.541 1.00 0.00 C ATOM 0 H LEU A 73 1.230 -1.747 1.101 1.00 0.00 H new ATOM 0 HA LEU A 73 2.345 -2.139 -1.579 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -0.102 -0.933 -0.355 1.00 0.00 H new ATOM 0 HB3 LEU A 73 0.468 -0.221 -1.852 1.00 0.00 H new ATOM 0 HG LEU A 73 0.124 -3.195 -1.727 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -2.246 -2.958 -2.357 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -1.932 -2.332 -0.721 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -2.139 -1.203 -2.081 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -0.494 -2.862 -4.089 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -0.318 -1.103 -3.882 1.00 0.00 H new ATOM 0 HD23 LEU A 73 1.101 -2.164 -3.719 1.00 0.00 H new ATOM 1058 N TYR A 74 3.067 0.316 -2.062 1.00 0.00 N ATOM 1059 CA TYR A 74 3.856 1.534 -2.209 1.00 0.00 C ATOM 1060 C TYR A 74 3.723 2.103 -3.618 1.00 0.00 C ATOM 1061 O TYR A 74 3.371 1.389 -4.558 1.00 0.00 O ATOM 1062 CB TYR A 74 5.327 1.255 -1.895 1.00 0.00 C ATOM 1063 CG TYR A 74 5.585 0.933 -0.441 1.00 0.00 C ATOM 1064 CD1 TYR A 74 5.722 1.945 0.502 1.00 0.00 C ATOM 1065 CD2 TYR A 74 5.692 -0.383 -0.008 1.00 0.00 C ATOM 1066 CE1 TYR A 74 5.959 1.655 1.831 1.00 0.00 C ATOM 1067 CE2 TYR A 74 5.928 -0.682 1.320 1.00 0.00 C ATOM 1068 CZ TYR A 74 6.061 0.341 2.235 1.00 0.00 C ATOM 1069 OH TYR A 74 6.296 0.048 3.559 1.00 0.00 O ATOM 0 H TYR A 74 2.797 -0.120 -2.943 1.00 0.00 H new ATOM 0 HA TYR A 74 3.475 2.271 -1.502 1.00 0.00 H new ATOM 0 HB2 TYR A 74 5.669 0.422 -2.509 1.00 0.00 H new ATOM 0 HB3 TYR A 74 5.921 2.124 -2.177 1.00 0.00 H new ATOM 0 HD1 TYR A 74 5.642 2.976 0.190 1.00 0.00 H new ATOM 0 HD2 TYR A 74 5.589 -1.186 -0.722 1.00 0.00 H new ATOM 0 HE1 TYR A 74 6.064 2.454 2.550 1.00 0.00 H new ATOM 0 HE2 TYR A 74 6.008 -1.711 1.640 1.00 0.00 H new ATOM 0 HH TYR A 74 5.556 0.385 4.105 1.00 0.00 H new ATOM 1079 N CYS A 75 4.009 3.393 -3.758 1.00 0.00 N ATOM 1080 CA CYS A 75 3.924 4.060 -5.051 1.00 0.00 C ATOM 1081 C CYS A 75 5.177 3.800 -5.881 1.00 0.00 C ATOM 1082 O CYS A 75 6.210 3.393 -5.352 1.00 0.00 O ATOM 1083 CB CYS A 75 3.728 5.565 -4.860 1.00 0.00 C ATOM 1084 SG CYS A 75 5.051 6.371 -3.900 1.00 0.00 S ATOM 0 H CYS A 75 4.302 3.998 -2.991 1.00 0.00 H new ATOM 0 HA CYS A 75 3.065 3.654 -5.586 1.00 0.00 H new ATOM 0 HB2 CYS A 75 3.664 6.039 -5.839 1.00 0.00 H new ATOM 0 HB3 CYS A 75 2.775 5.736 -4.360 1.00 0.00 H new ATOM 0 HG CYS A 75 4.523 7.109 -2.969 1.00 0.00 H new ATOM 1089 N GLU A 76 5.076 4.039 -7.185 1.00 0.00 N ATOM 1090 CA GLU A 76 6.202 3.830 -8.089 1.00 0.00 C ATOM 1091 C GLU A 76 7.467 4.487 -7.543 1.00 0.00 C ATOM 1092 O GLU A 76 8.566 3.945 -7.668 1.00 0.00 O ATOM 1093 CB GLU A 76 5.882 4.389 -9.476 1.00 0.00 C ATOM 1094 CG GLU A 76 6.677 3.736 -10.594 1.00 0.00 C ATOM 1095 CD GLU A 76 6.458 4.408 -11.936 1.00 0.00 C ATOM 1096 OE1 GLU A 76 6.811 5.599 -12.069 1.00 0.00 O ATOM 1097 OE2 GLU A 76 5.932 3.743 -12.853 1.00 0.00 O ATOM 0 H GLU A 76 4.227 4.377 -7.639 1.00 0.00 H new ATOM 0 HA GLU A 76 6.376 2.757 -8.169 1.00 0.00 H new ATOM 0 HB2 GLU A 76 4.818 4.259 -9.674 1.00 0.00 H new ATOM 0 HB3 GLU A 76 6.078 5.461 -9.480 1.00 0.00 H new ATOM 0 HG2 GLU A 76 7.738 3.766 -10.346 1.00 0.00 H new ATOM 0 HG3 GLU A 76 6.397 2.685 -10.668 1.00 0.00 H new ATOM 1104 N THR A 77 7.304 5.659 -6.938 1.00 0.00 N ATOM 1105 CA THR A 77 8.431 6.391 -6.375 1.00 0.00 C ATOM 1106 C THR A 77 9.060 5.626 -5.216 1.00 0.00 C ATOM 1107 O THR A 77 10.173 5.110 -5.331 1.00 0.00 O ATOM 1108 CB THR A 77 8.004 7.787 -5.882 1.00 0.00 C ATOM 1109 OG1 THR A 77 7.460 8.545 -6.968 1.00 0.00 O ATOM 1110 CG2 THR A 77 9.185 8.532 -5.277 1.00 0.00 C ATOM 0 H THR A 77 6.402 6.122 -6.825 1.00 0.00 H new ATOM 0 HA THR A 77 9.165 6.504 -7.173 1.00 0.00 H new ATOM 0 HB THR A 77 7.243 7.659 -5.112 1.00 0.00 H new ATOM 0 HG1 THR A 77 7.190 9.430 -6.646 1.00 0.00 H new ATOM 0 HG21 THR A 77 8.859 9.515 -4.936 1.00 0.00 H new ATOM 0 HG22 THR A 77 9.578 7.966 -4.432 1.00 0.00 H new ATOM 0 HG23 THR A 77 9.965 8.649 -6.029 1.00 0.00 H new ATOM 1118 N HIS A 78 8.342 5.556 -4.100 1.00 0.00 N ATOM 1119 CA HIS A 78 8.831 4.851 -2.920 1.00 0.00 C ATOM 1120 C HIS A 78 9.166 3.401 -3.253 1.00 0.00 C ATOM 1121 O HIS A 78 10.288 2.946 -3.031 1.00 0.00 O ATOM 1122 CB HIS A 78 7.789 4.903 -1.802 1.00 0.00 C ATOM 1123 CG HIS A 78 7.757 6.210 -1.072 1.00 0.00 C ATOM 1124 ND1 HIS A 78 6.591 6.900 -0.815 1.00 0.00 N ATOM 1125 CD2 HIS A 78 8.757 6.954 -0.543 1.00 0.00 C ATOM 1126 CE1 HIS A 78 6.875 8.012 -0.161 1.00 0.00 C ATOM 1127 NE2 HIS A 78 8.183 8.068 0.017 1.00 0.00 N ATOM 0 H HIS A 78 7.420 5.978 -3.988 1.00 0.00 H new ATOM 0 HA HIS A 78 9.741 5.346 -2.582 1.00 0.00 H new ATOM 0 HB2 HIS A 78 6.804 4.709 -2.226 1.00 0.00 H new ATOM 0 HB3 HIS A 78 7.993 4.103 -1.090 1.00 0.00 H new ATOM 0 HD2 HIS A 78 9.810 6.715 -0.559 1.00 0.00 H new ATOM 0 HE1 HIS A 78 6.160 8.750 0.172 1.00 0.00 H new ATOM 0 HE2 HIS A 78 8.685 8.817 0.493 1.00 0.00 H new ATOM 1135 N ALA A 79 8.185 2.679 -3.785 1.00 0.00 N ATOM 1136 CA ALA A 79 8.376 1.281 -4.150 1.00 0.00 C ATOM 1137 C ALA A 79 9.707 1.078 -4.867 1.00 0.00 C ATOM 1138 O ALA A 79 10.530 0.264 -4.448 1.00 0.00 O ATOM 1139 CB ALA A 79 7.226 0.801 -5.022 1.00 0.00 C ATOM 0 H ALA A 79 7.250 3.040 -3.973 1.00 0.00 H new ATOM 0 HA ALA A 79 8.393 0.691 -3.234 1.00 0.00 H new ATOM 0 HB1 ALA A 79 7.382 -0.245 -5.287 1.00 0.00 H new ATOM 0 HB2 ALA A 79 6.288 0.901 -4.475 1.00 0.00 H new ATOM 0 HB3 ALA A 79 7.182 1.403 -5.930 1.00 0.00 H new ATOM 1145 N ARG A 80 9.911 1.822 -5.949 1.00 0.00 N ATOM 1146 CA ARG A 80 11.141 1.721 -6.725 1.00 0.00 C ATOM 1147 C ARG A 80 12.363 1.740 -5.811 1.00 0.00 C ATOM 1148 O ARG A 80 13.314 0.985 -6.015 1.00 0.00 O ATOM 1149 CB ARG A 80 11.228 2.868 -7.733 1.00 0.00 C ATOM 1150 CG ARG A 80 10.538 2.571 -9.055 1.00 0.00 C ATOM 1151 CD ARG A 80 10.622 3.754 -10.006 1.00 0.00 C ATOM 1152 NE ARG A 80 10.389 3.360 -11.392 1.00 0.00 N ATOM 1153 CZ ARG A 80 10.670 4.135 -12.434 1.00 0.00 C ATOM 1154 NH1 ARG A 80 11.193 5.339 -12.247 1.00 0.00 N ATOM 1155 NH2 ARG A 80 10.429 3.706 -13.666 1.00 0.00 N ATOM 0 H ARG A 80 9.240 2.501 -6.308 1.00 0.00 H new ATOM 0 HA ARG A 80 11.125 0.773 -7.263 1.00 0.00 H new ATOM 0 HB2 ARG A 80 10.784 3.761 -7.294 1.00 0.00 H new ATOM 0 HB3 ARG A 80 12.277 3.094 -7.923 1.00 0.00 H new ATOM 0 HG2 ARG A 80 10.997 1.698 -9.518 1.00 0.00 H new ATOM 0 HG3 ARG A 80 9.492 2.323 -8.873 1.00 0.00 H new ATOM 0 HD2 ARG A 80 9.888 4.506 -9.715 1.00 0.00 H new ATOM 0 HD3 ARG A 80 11.605 4.218 -9.921 1.00 0.00 H new ATOM 0 HE ARG A 80 9.988 2.439 -11.570 1.00 0.00 H new ATOM 0 HH11 ARG A 80 11.381 5.672 -11.301 1.00 0.00 H new ATOM 0 HH12 ARG A 80 11.408 5.932 -13.049 1.00 0.00 H new ATOM 0 HH21 ARG A 80 10.027 2.780 -13.814 1.00 0.00 H new ATOM 0 HH22 ARG A 80 10.645 4.302 -14.465 1.00 0.00 H new ATOM 1169 N ALA A 81 12.330 2.606 -4.804 1.00 0.00 N ATOM 1170 CA ALA A 81 13.433 2.722 -3.859 1.00 0.00 C ATOM 1171 C ALA A 81 13.589 1.446 -3.038 1.00 0.00 C ATOM 1172 O ALA A 81 14.695 1.086 -2.637 1.00 0.00 O ATOM 1173 CB ALA A 81 13.221 3.918 -2.943 1.00 0.00 C ATOM 0 H ALA A 81 11.550 3.238 -4.622 1.00 0.00 H new ATOM 0 HA ALA A 81 14.351 2.872 -4.427 1.00 0.00 H new ATOM 0 HB1 ALA A 81 14.053 3.992 -2.243 1.00 0.00 H new ATOM 0 HB2 ALA A 81 13.167 4.828 -3.540 1.00 0.00 H new ATOM 0 HB3 ALA A 81 12.291 3.792 -2.389 1.00 0.00 H new ATOM 1179 N ARG A 82 12.473 0.767 -2.791 1.00 0.00 N ATOM 1180 CA ARG A 82 12.486 -0.467 -2.016 1.00 0.00 C ATOM 1181 C ARG A 82 12.938 -1.644 -2.876 1.00 0.00 C ATOM 1182 O ARG A 82 13.987 -2.240 -2.630 1.00 0.00 O ATOM 1183 CB ARG A 82 11.096 -0.747 -1.440 1.00 0.00 C ATOM 1184 CG ARG A 82 10.597 0.339 -0.501 1.00 0.00 C ATOM 1185 CD ARG A 82 9.080 0.331 -0.398 1.00 0.00 C ATOM 1186 NE ARG A 82 8.553 1.625 0.028 1.00 0.00 N ATOM 1187 CZ ARG A 82 8.695 2.108 1.257 1.00 0.00 C ATOM 1188 NH1 ARG A 82 9.344 1.407 2.177 1.00 0.00 N ATOM 1189 NH2 ARG A 82 8.188 3.294 1.569 1.00 0.00 N ATOM 0 H ARG A 82 11.549 1.051 -3.117 1.00 0.00 H new ATOM 0 HA ARG A 82 13.194 -0.345 -1.196 1.00 0.00 H new ATOM 0 HB2 ARG A 82 10.388 -0.860 -2.261 1.00 0.00 H new ATOM 0 HB3 ARG A 82 11.118 -1.696 -0.905 1.00 0.00 H new ATOM 0 HG2 ARG A 82 11.031 0.194 0.488 1.00 0.00 H new ATOM 0 HG3 ARG A 82 10.934 1.313 -0.857 1.00 0.00 H new ATOM 0 HD2 ARG A 82 8.652 0.066 -1.365 1.00 0.00 H new ATOM 0 HD3 ARG A 82 8.769 -0.438 0.309 1.00 0.00 H new ATOM 0 HE ARG A 82 8.048 2.189 -0.656 1.00 0.00 H new ATOM 0 HH11 ARG A 82 9.735 0.495 1.941 1.00 0.00 H new ATOM 0 HH12 ARG A 82 9.452 1.780 3.120 1.00 0.00 H new ATOM 0 HH21 ARG A 82 7.688 3.836 0.864 1.00 0.00 H new ATOM 0 HH22 ARG A 82 8.298 3.663 2.513 1.00 0.00 H new