USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 430 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 49 CYS SG : rot -154:sc= -0.229 USER MOD Set 1.2: A 52 CYS SG : rot 136:sc= 0.805 USER MOD Set 1.3: A 55 TYR OH : rot 30:sc= 0.145 USER MOD Set 1.4: A 67 HIS : no HE2:sc= -9.8! C(o=-9.3!,f=-12!) USER MOD Set 1.5: A 70 HIS : no HE2:sc= -0.209 X(o=-9.3,f=-9.3) USER MOD Set 2.1: A 47 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 59 GLN : amide:sc= 0.836 K(o=0.84,f=0) USER MOD Set 3.1: A 34 CYS SG : rot 136:sc= -1.88! USER MOD Set 3.2: A 36 ASN : amide:sc= -0.0544 K(o=-1.5,f=-2.8) USER MOD Set 3.3: A 37 CYS SG : rot -65:sc= -0.7! USER MOD Set 3.4: A 58 CYS SG : rot -136:sc= 1.08 USER MOD Set 3.5: A 61 CYS SG : rot 149:sc= 0.0134 USER MOD Single : A 35 ASN : amide:sc= -1.32 K(o=-1.3,f=-3.3) USER MOD Single : A 38 LYS NZ :NH3+ 140:sc= -0.288 (180deg=-1.2) USER MOD Single : A 39 GLN : amide:sc= -0.0411 X(o=-0.041,f=-0.36) USER MOD Single : A 45 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0114) USER MOD Single : A 46 CYS SG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 150:sc= 0 (180deg=-0.651) USER MOD Single : A 50 THR OG1 : rot 180:sc= -0.837 USER MOD Single : A 56 HIS : no HD1:sc= -3.77 K(o=-3.8,f=-6.4!) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 CYS SG : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 89:sc= 0.259 USER MOD Single : A 77 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.113) USER MOD Single : A 79 ASN : amide:sc= -0.119 K(o=-0.12,f=-0.62) USER MOD Single : A 80 GLN : amide:sc= -2.33! C(o=-2.3!,f=-3!) USER MOD Single : A 81 LYS NZ :NH3+ -155:sc= -0.0992 (180deg=-0.658) USER MOD Single : A 84 SER OG : rot 36:sc= 0.64 USER MOD ----------------------------------------------------------------- ATOM 426 N LEU A 30 4.650 11.281 9.474 1.00 0.00 N ATOM 427 CA LEU A 30 5.820 10.413 9.392 1.00 0.00 C ATOM 428 C LEU A 30 5.410 8.944 9.396 1.00 0.00 C ATOM 429 O LEU A 30 5.987 8.126 8.681 1.00 0.00 O ATOM 430 CB LEU A 30 6.769 10.692 10.559 1.00 0.00 C ATOM 431 CG LEU A 30 6.115 11.162 11.859 1.00 0.00 C ATOM 432 CD1 LEU A 30 7.024 10.881 13.045 1.00 0.00 C ATOM 433 CD2 LEU A 30 5.779 12.644 11.781 1.00 0.00 C ATOM 0 HA LEU A 30 6.334 10.625 8.454 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.333 9.783 10.768 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.488 11.448 10.244 1.00 0.00 H new ATOM 0 HG LEU A 30 5.188 10.607 11.999 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.542 11.222 13.961 1.00 0.00 H new ATOM 0 HD12 LEU A 30 7.214 9.810 13.112 1.00 0.00 H new ATOM 0 HD13 LEU A 30 7.968 11.409 12.913 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.314 12.961 12.715 1.00 0.00 H new ATOM 0 HD22 LEU A 30 6.692 13.216 11.617 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.089 12.818 10.955 1.00 0.00 H new ATOM 445 N GLY A 31 4.406 8.617 10.204 1.00 0.00 N ATOM 446 CA GLY A 31 3.934 7.247 10.284 1.00 0.00 C ATOM 447 C GLY A 31 5.051 6.238 10.109 1.00 0.00 C ATOM 448 O GLY A 31 5.981 6.186 10.915 1.00 0.00 O ATOM 0 H GLY A 31 3.911 9.276 10.805 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.452 7.088 11.249 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.176 7.082 9.518 1.00 0.00 H new ATOM 452 N ILE A 32 4.959 5.433 9.056 1.00 0.00 N ATOM 453 CA ILE A 32 5.970 4.420 8.779 1.00 0.00 C ATOM 454 C ILE A 32 6.189 4.257 7.279 1.00 0.00 C ATOM 455 O ILE A 32 5.248 4.265 6.485 1.00 0.00 O ATOM 456 CB ILE A 32 5.580 3.057 9.381 1.00 0.00 C ATOM 457 CG1 ILE A 32 5.455 3.163 10.902 1.00 0.00 C ATOM 458 CG2 ILE A 32 6.605 1.998 9.001 1.00 0.00 C ATOM 459 CD1 ILE A 32 4.452 2.198 11.495 1.00 0.00 C ATOM 0 H ILE A 32 4.195 5.462 8.381 1.00 0.00 H new ATOM 0 HA ILE A 32 6.895 4.762 9.243 1.00 0.00 H new ATOM 0 HB ILE A 32 4.612 2.761 8.976 1.00 0.00 H new ATOM 0 HG12 ILE A 32 6.431 2.982 11.352 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.167 4.181 11.165 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.316 1.040 9.434 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.649 1.907 7.916 1.00 0.00 H new ATOM 0 HG23 ILE A 32 7.585 2.287 9.381 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.416 2.329 12.576 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.466 2.393 11.073 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.750 1.175 11.263 1.00 0.00 H new ATOM 471 N PRO A 33 7.460 4.104 6.880 1.00 0.00 N ATOM 472 CA PRO A 33 7.832 3.934 5.472 1.00 0.00 C ATOM 473 C PRO A 33 7.392 2.584 4.915 1.00 0.00 C ATOM 474 O PRO A 33 7.131 1.645 5.668 1.00 0.00 O ATOM 475 CB PRO A 33 9.360 4.029 5.495 1.00 0.00 C ATOM 476 CG PRO A 33 9.744 3.618 6.874 1.00 0.00 C ATOM 477 CD PRO A 33 8.632 4.085 7.771 1.00 0.00 C ATOM 0 HA PRO A 33 7.354 4.676 4.832 1.00 0.00 H new ATOM 0 HB2 PRO A 33 9.809 3.375 4.747 1.00 0.00 H new ATOM 0 HB3 PRO A 33 9.697 5.042 5.275 1.00 0.00 H new ATOM 0 HG2 PRO A 33 9.869 2.537 6.938 1.00 0.00 H new ATOM 0 HG3 PRO A 33 10.694 4.067 7.164 1.00 0.00 H new ATOM 0 HD2 PRO A 33 8.485 3.410 8.614 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.838 5.072 8.186 1.00 0.00 H new ATOM 485 N CYS A 34 7.311 2.493 3.592 1.00 0.00 N ATOM 486 CA CYS A 34 6.903 1.258 2.933 1.00 0.00 C ATOM 487 C CYS A 34 7.958 0.171 3.112 1.00 0.00 C ATOM 488 O CYS A 34 9.142 0.462 3.275 1.00 0.00 O ATOM 489 CB CYS A 34 6.658 1.507 1.443 1.00 0.00 C ATOM 490 SG CYS A 34 5.808 0.140 0.591 1.00 0.00 S ATOM 0 H CYS A 34 7.523 3.261 2.954 1.00 0.00 H new ATOM 0 HA CYS A 34 5.976 0.919 3.395 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.066 2.415 1.330 1.00 0.00 H new ATOM 0 HB3 CYS A 34 7.615 1.687 0.953 1.00 0.00 H new ATOM 0 HG CYS A 34 4.887 0.621 -0.190 1.00 0.00 H new ATOM 495 N ASN A 35 7.519 -1.083 3.081 1.00 0.00 N ATOM 496 CA ASN A 35 8.425 -2.215 3.240 1.00 0.00 C ATOM 497 C ASN A 35 8.872 -2.748 1.882 1.00 0.00 C ATOM 498 O ASN A 35 9.865 -3.468 1.783 1.00 0.00 O ATOM 499 CB ASN A 35 7.748 -3.329 4.040 1.00 0.00 C ATOM 500 CG ASN A 35 8.703 -4.454 4.387 1.00 0.00 C ATOM 501 OD1 ASN A 35 9.066 -5.261 3.531 1.00 0.00 O ATOM 502 ND2 ASN A 35 9.116 -4.513 5.648 1.00 0.00 N ATOM 0 H ASN A 35 6.541 -1.341 2.947 1.00 0.00 H new ATOM 0 HA ASN A 35 9.305 -1.871 3.783 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.333 -2.913 4.958 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.913 -3.729 3.465 1.00 0.00 H new ATOM 0 HD21 ASN A 35 9.760 -5.248 5.940 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.789 -3.823 6.324 1.00 0.00 H new ATOM 509 N ASN A 36 8.132 -2.389 0.838 1.00 0.00 N ATOM 510 CA ASN A 36 8.452 -2.832 -0.514 1.00 0.00 C ATOM 511 C ASN A 36 9.261 -1.773 -1.256 1.00 0.00 C ATOM 512 O ASN A 36 10.465 -1.929 -1.466 1.00 0.00 O ATOM 513 CB ASN A 36 7.170 -3.145 -1.288 1.00 0.00 C ATOM 514 CG ASN A 36 7.374 -4.223 -2.334 1.00 0.00 C ATOM 515 OD1 ASN A 36 8.077 -5.206 -2.099 1.00 0.00 O ATOM 516 ND2 ASN A 36 6.758 -4.044 -3.496 1.00 0.00 N ATOM 0 H ASN A 36 7.307 -1.793 0.902 1.00 0.00 H new ATOM 0 HA ASN A 36 9.054 -3.738 -0.440 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.396 -3.462 -0.590 1.00 0.00 H new ATOM 0 HB3 ASN A 36 6.810 -2.237 -1.772 1.00 0.00 H new ATOM 0 HD21 ASN A 36 6.858 -4.737 -4.238 1.00 0.00 H new ATOM 0 HD22 ASN A 36 6.185 -3.214 -3.647 1.00 0.00 H new ATOM 523 N CYS A 37 8.593 -0.694 -1.651 1.00 0.00 N ATOM 524 CA CYS A 37 9.248 0.392 -2.369 1.00 0.00 C ATOM 525 C CYS A 37 10.117 1.220 -1.427 1.00 0.00 C ATOM 526 O CYS A 37 11.079 1.860 -1.853 1.00 0.00 O ATOM 527 CB CYS A 37 8.207 1.289 -3.041 1.00 0.00 C ATOM 528 SG CYS A 37 7.292 2.360 -1.885 1.00 0.00 S ATOM 0 H CYS A 37 7.597 -0.549 -1.485 1.00 0.00 H new ATOM 0 HA CYS A 37 9.888 -0.046 -3.135 1.00 0.00 H new ATOM 0 HB2 CYS A 37 8.705 1.914 -3.782 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.496 0.662 -3.579 1.00 0.00 H new ATOM 0 HG CYS A 37 6.578 1.625 -1.085 1.00 0.00 H new ATOM 533 N LYS A 38 9.773 1.203 -0.144 1.00 0.00 N ATOM 534 CA LYS A 38 10.520 1.951 0.860 1.00 0.00 C ATOM 535 C LYS A 38 10.367 3.453 0.646 1.00 0.00 C ATOM 536 O LYS A 38 11.337 4.204 0.740 1.00 0.00 O ATOM 537 CB LYS A 38 12.001 1.567 0.813 1.00 0.00 C ATOM 538 CG LYS A 38 12.245 0.071 0.919 1.00 0.00 C ATOM 539 CD LYS A 38 12.214 -0.398 2.364 1.00 0.00 C ATOM 540 CE LYS A 38 13.592 -0.329 3.002 1.00 0.00 C ATOM 541 NZ LYS A 38 13.910 1.041 3.491 1.00 0.00 N ATOM 0 H LYS A 38 8.980 0.678 0.226 1.00 0.00 H new ATOM 0 HA LYS A 38 10.115 1.699 1.840 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.433 1.932 -0.119 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.524 2.071 1.626 1.00 0.00 H new ATOM 0 HG2 LYS A 38 11.488 -0.464 0.346 1.00 0.00 H new ATOM 0 HG3 LYS A 38 13.211 -0.173 0.477 1.00 0.00 H new ATOM 0 HD2 LYS A 38 11.517 0.218 2.933 1.00 0.00 H new ATOM 0 HD3 LYS A 38 11.843 -1.422 2.407 1.00 0.00 H new ATOM 0 HE2 LYS A 38 13.643 -1.032 3.833 1.00 0.00 H new ATOM 0 HE3 LYS A 38 14.344 -0.639 2.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 14.401 0.978 4.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 14.522 1.522 2.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 13.029 1.581 3.608 1.00 0.00 H new ATOM 555 N GLN A 39 9.143 3.883 0.358 1.00 0.00 N ATOM 556 CA GLN A 39 8.864 5.297 0.132 1.00 0.00 C ATOM 557 C GLN A 39 8.687 6.035 1.455 1.00 0.00 C ATOM 558 O GLN A 39 7.825 5.687 2.262 1.00 0.00 O ATOM 559 CB GLN A 39 7.609 5.459 -0.728 1.00 0.00 C ATOM 560 CG GLN A 39 7.322 6.900 -1.118 1.00 0.00 C ATOM 561 CD GLN A 39 6.625 7.013 -2.460 1.00 0.00 C ATOM 562 OE1 GLN A 39 7.048 6.409 -3.445 1.00 0.00 O ATOM 563 NE2 GLN A 39 5.549 7.790 -2.504 1.00 0.00 N ATOM 0 H GLN A 39 8.329 3.274 0.276 1.00 0.00 H new ATOM 0 HA GLN A 39 9.715 5.730 -0.394 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.719 4.861 -1.633 1.00 0.00 H new ATOM 0 HB3 GLN A 39 6.752 5.061 -0.185 1.00 0.00 H new ATOM 0 HG2 GLN A 39 6.702 7.364 -0.351 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.258 7.457 -1.151 1.00 0.00 H new ATOM 0 HE21 GLN A 39 5.233 8.272 -1.662 1.00 0.00 H new ATOM 0 HE22 GLN A 39 5.038 7.904 -3.379 1.00 0.00 H new ATOM 572 N PHE A 40 9.509 7.057 1.671 1.00 0.00 N ATOM 573 CA PHE A 40 9.445 7.844 2.896 1.00 0.00 C ATOM 574 C PHE A 40 9.804 9.302 2.626 1.00 0.00 C ATOM 575 O PHE A 40 10.838 9.613 2.035 1.00 0.00 O ATOM 576 CB PHE A 40 10.388 7.262 3.952 1.00 0.00 C ATOM 577 CG PHE A 40 9.889 7.430 5.359 1.00 0.00 C ATOM 578 CD1 PHE A 40 8.593 7.077 5.695 1.00 0.00 C ATOM 579 CD2 PHE A 40 10.718 7.941 6.345 1.00 0.00 C ATOM 580 CE1 PHE A 40 8.131 7.230 6.989 1.00 0.00 C ATOM 581 CE2 PHE A 40 10.262 8.096 7.640 1.00 0.00 C ATOM 582 CZ PHE A 40 8.967 7.741 7.962 1.00 0.00 C ATOM 0 H PHE A 40 10.227 7.359 1.013 1.00 0.00 H new ATOM 0 HA PHE A 40 8.422 7.803 3.270 1.00 0.00 H new ATOM 0 HB2 PHE A 40 10.535 6.201 3.751 1.00 0.00 H new ATOM 0 HB3 PHE A 40 11.363 7.741 3.861 1.00 0.00 H new ATOM 0 HD1 PHE A 40 7.935 6.677 4.937 1.00 0.00 H new ATOM 0 HD2 PHE A 40 11.731 8.221 6.098 1.00 0.00 H new ATOM 0 HE1 PHE A 40 7.118 6.950 7.238 1.00 0.00 H new ATOM 0 HE2 PHE A 40 10.918 8.495 8.400 1.00 0.00 H new ATOM 0 HZ PHE A 40 8.608 7.863 8.973 1.00 0.00 H new ATOM 592 N PRO A 41 8.930 10.218 3.068 1.00 0.00 N ATOM 593 CA PRO A 41 7.696 9.859 3.773 1.00 0.00 C ATOM 594 C PRO A 41 6.679 9.189 2.856 1.00 0.00 C ATOM 595 O PRO A 41 6.828 9.202 1.633 1.00 0.00 O ATOM 596 CB PRO A 41 7.164 11.207 4.266 1.00 0.00 C ATOM 597 CG PRO A 41 7.733 12.208 3.320 1.00 0.00 C ATOM 598 CD PRO A 41 9.079 11.675 2.914 1.00 0.00 C ATOM 0 HA PRO A 41 7.877 9.139 4.571 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.074 11.229 4.258 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.479 11.406 5.290 1.00 0.00 H new ATOM 0 HG2 PRO A 41 7.086 12.337 2.452 1.00 0.00 H new ATOM 0 HG3 PRO A 41 7.827 13.185 3.795 1.00 0.00 H new ATOM 0 HD2 PRO A 41 9.326 11.947 1.888 1.00 0.00 H new ATOM 0 HD3 PRO A 41 9.874 12.067 3.548 1.00 0.00 H new ATOM 606 N ILE A 42 5.646 8.605 3.453 1.00 0.00 N ATOM 607 CA ILE A 42 4.603 7.931 2.688 1.00 0.00 C ATOM 608 C ILE A 42 3.431 8.866 2.413 1.00 0.00 C ATOM 609 O ILE A 42 2.476 8.923 3.187 1.00 0.00 O ATOM 610 CB ILE A 42 4.086 6.680 3.423 1.00 0.00 C ATOM 611 CG1 ILE A 42 5.083 5.528 3.278 1.00 0.00 C ATOM 612 CG2 ILE A 42 2.721 6.277 2.886 1.00 0.00 C ATOM 613 CD1 ILE A 42 4.589 4.224 3.866 1.00 0.00 C ATOM 0 H ILE A 42 5.508 8.585 4.463 1.00 0.00 H new ATOM 0 HA ILE A 42 5.052 7.628 1.742 1.00 0.00 H new ATOM 0 HB ILE A 42 3.983 6.915 4.482 1.00 0.00 H new ATOM 0 HG12 ILE A 42 5.304 5.380 2.221 1.00 0.00 H new ATOM 0 HG13 ILE A 42 6.019 5.805 3.763 1.00 0.00 H new ATOM 0 HG21 ILE A 42 2.369 5.391 3.415 1.00 0.00 H new ATOM 0 HG22 ILE A 42 2.015 7.094 3.036 1.00 0.00 H new ATOM 0 HG23 ILE A 42 2.799 6.056 1.821 1.00 0.00 H new ATOM 0 HD11 ILE A 42 5.346 3.452 3.727 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.395 4.355 4.931 1.00 0.00 H new ATOM 0 HD13 ILE A 42 3.669 3.924 3.364 1.00 0.00 H new ATOM 625 N GLU A 43 3.511 9.597 1.306 1.00 0.00 N ATOM 626 CA GLU A 43 2.456 10.530 0.929 1.00 0.00 C ATOM 627 C GLU A 43 1.088 9.857 0.990 1.00 0.00 C ATOM 628 O GLU A 43 0.166 10.355 1.635 1.00 0.00 O ATOM 629 CB GLU A 43 2.705 11.075 -0.479 1.00 0.00 C ATOM 630 CG GLU A 43 4.070 11.721 -0.648 1.00 0.00 C ATOM 631 CD GLU A 43 4.095 13.163 -0.180 1.00 0.00 C ATOM 632 OE1 GLU A 43 3.182 13.926 -0.557 1.00 0.00 O ATOM 633 OE2 GLU A 43 5.029 13.528 0.565 1.00 0.00 O ATOM 0 H GLU A 43 4.295 9.561 0.655 1.00 0.00 H new ATOM 0 HA GLU A 43 2.468 11.357 1.639 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.606 10.261 -1.197 1.00 0.00 H new ATOM 0 HB3 GLU A 43 1.934 11.807 -0.718 1.00 0.00 H new ATOM 0 HG2 GLU A 43 4.810 11.149 -0.089 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.360 11.679 -1.698 1.00 0.00 H new ATOM 640 N GLY A 44 0.963 8.719 0.312 1.00 0.00 N ATOM 641 CA GLY A 44 -0.295 7.996 0.302 1.00 0.00 C ATOM 642 C GLY A 44 -0.653 7.435 1.663 1.00 0.00 C ATOM 643 O GLY A 44 0.049 7.675 2.646 1.00 0.00 O ATOM 0 H GLY A 44 1.711 8.286 -0.230 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -1.090 8.662 -0.034 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.236 7.181 -0.419 1.00 0.00 H new ATOM 647 N LYS A 45 -1.750 6.688 1.724 1.00 0.00 N ATOM 648 CA LYS A 45 -2.201 6.091 2.975 1.00 0.00 C ATOM 649 C LYS A 45 -1.103 5.234 3.597 1.00 0.00 C ATOM 650 O LYS A 45 -0.060 5.006 2.984 1.00 0.00 O ATOM 651 CB LYS A 45 -3.452 5.241 2.737 1.00 0.00 C ATOM 652 CG LYS A 45 -4.750 6.016 2.884 1.00 0.00 C ATOM 653 CD LYS A 45 -5.173 6.126 4.339 1.00 0.00 C ATOM 654 CE LYS A 45 -6.274 7.159 4.524 1.00 0.00 C ATOM 655 NZ LYS A 45 -5.742 8.549 4.482 1.00 0.00 N ATOM 0 H LYS A 45 -2.344 6.482 0.921 1.00 0.00 H new ATOM 0 HA LYS A 45 -2.443 6.898 3.666 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.405 4.813 1.736 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -3.454 4.408 3.440 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -4.628 7.014 2.463 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -5.536 5.523 2.312 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -5.521 5.155 4.692 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -4.312 6.397 4.950 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -7.025 7.034 3.744 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -6.774 6.990 5.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -6.503 9.219 4.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -4.973 8.647 5.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -5.378 8.753 3.529 1.00 0.00 H new ATOM 669 N CYS A 46 -1.346 4.762 4.815 1.00 0.00 N ATOM 670 CA CYS A 46 -0.377 3.930 5.519 1.00 0.00 C ATOM 671 C CYS A 46 -0.972 2.565 5.851 1.00 0.00 C ATOM 672 O CYS A 46 -1.784 2.437 6.768 1.00 0.00 O ATOM 673 CB CYS A 46 0.086 4.623 6.801 1.00 0.00 C ATOM 674 SG CYS A 46 1.365 5.875 6.543 1.00 0.00 S ATOM 0 H CYS A 46 -2.205 4.941 5.335 1.00 0.00 H new ATOM 0 HA CYS A 46 0.482 3.783 4.864 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -0.774 5.091 7.279 1.00 0.00 H new ATOM 0 HB3 CYS A 46 0.464 3.870 7.492 1.00 0.00 H new ATOM 0 HG CYS A 46 1.689 6.406 7.685 1.00 0.00 H new ATOM 680 N TYR A 47 -0.564 1.549 5.099 1.00 0.00 N ATOM 681 CA TYR A 47 -1.060 0.195 5.310 1.00 0.00 C ATOM 682 C TYR A 47 -0.036 -0.649 6.063 1.00 0.00 C ATOM 683 O TYR A 47 1.164 -0.378 6.018 1.00 0.00 O ATOM 684 CB TYR A 47 -1.393 -0.464 3.970 1.00 0.00 C ATOM 685 CG TYR A 47 -2.314 0.363 3.101 1.00 0.00 C ATOM 686 CD1 TYR A 47 -1.872 1.541 2.511 1.00 0.00 C ATOM 687 CD2 TYR A 47 -3.625 -0.033 2.870 1.00 0.00 C ATOM 688 CE1 TYR A 47 -2.710 2.300 1.717 1.00 0.00 C ATOM 689 CE2 TYR A 47 -4.469 0.719 2.076 1.00 0.00 C ATOM 690 CZ TYR A 47 -4.007 1.885 1.502 1.00 0.00 C ATOM 691 OH TYR A 47 -4.844 2.637 0.711 1.00 0.00 O ATOM 0 H TYR A 47 0.109 1.638 4.338 1.00 0.00 H new ATOM 0 HA TYR A 47 -1.967 0.258 5.912 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -0.467 -0.652 3.427 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -1.856 -1.433 4.156 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -0.856 1.869 2.676 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -3.991 -0.945 3.319 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.351 3.214 1.267 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.485 0.396 1.906 1.00 0.00 H new ATOM 0 HH TYR A 47 -5.722 2.205 0.661 1.00 0.00 H new ATOM 701 N LYS A 48 -0.519 -1.675 6.755 1.00 0.00 N ATOM 702 CA LYS A 48 0.351 -2.562 7.518 1.00 0.00 C ATOM 703 C LYS A 48 -0.222 -3.975 7.570 1.00 0.00 C ATOM 704 O LYS A 48 -1.438 -4.164 7.530 1.00 0.00 O ATOM 705 CB LYS A 48 0.542 -2.025 8.938 1.00 0.00 C ATOM 706 CG LYS A 48 -0.651 -2.269 9.846 1.00 0.00 C ATOM 707 CD LYS A 48 -0.396 -1.753 11.253 1.00 0.00 C ATOM 708 CE LYS A 48 0.222 -2.825 12.137 1.00 0.00 C ATOM 709 NZ LYS A 48 1.709 -2.808 12.073 1.00 0.00 N ATOM 0 H LYS A 48 -1.510 -1.913 6.803 1.00 0.00 H new ATOM 0 HA LYS A 48 1.318 -2.600 7.017 1.00 0.00 H new ATOM 0 HB2 LYS A 48 1.424 -2.490 9.378 1.00 0.00 H new ATOM 0 HB3 LYS A 48 0.738 -0.954 8.889 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.531 -1.778 9.431 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -0.869 -3.336 9.883 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.267 -0.889 11.210 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.334 -1.414 11.693 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -0.099 -2.675 13.168 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -0.143 -3.805 11.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 2.099 -3.137 12.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.031 -3.436 11.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.037 -1.839 11.886 1.00 0.00 H new ATOM 723 N CYS A 49 0.661 -4.963 7.661 1.00 0.00 N ATOM 724 CA CYS A 49 0.244 -6.359 7.719 1.00 0.00 C ATOM 725 C CYS A 49 0.054 -6.810 9.165 1.00 0.00 C ATOM 726 O CYS A 49 0.970 -6.715 9.982 1.00 0.00 O ATOM 727 CB CYS A 49 1.276 -7.251 7.027 1.00 0.00 C ATOM 728 SG CYS A 49 0.744 -8.982 6.822 1.00 0.00 S ATOM 0 H CYS A 49 1.671 -4.823 7.696 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.710 -6.449 7.200 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.502 -6.833 6.046 1.00 0.00 H new ATOM 0 HB3 CYS A 49 2.201 -7.232 7.603 1.00 0.00 H new ATOM 0 HG CYS A 49 1.789 -9.752 6.753 1.00 0.00 H new ATOM 733 N THR A 50 -1.142 -7.301 9.474 1.00 0.00 N ATOM 734 CA THR A 50 -1.454 -7.765 10.819 1.00 0.00 C ATOM 735 C THR A 50 -1.048 -9.223 11.006 1.00 0.00 C ATOM 736 O THR A 50 -1.364 -9.839 12.022 1.00 0.00 O ATOM 737 CB THR A 50 -2.955 -7.618 11.131 1.00 0.00 C ATOM 738 OG1 THR A 50 -3.695 -8.656 10.479 1.00 0.00 O ATOM 739 CG2 THR A 50 -3.471 -6.260 10.680 1.00 0.00 C ATOM 0 H THR A 50 -1.911 -7.387 8.810 1.00 0.00 H new ATOM 0 HA THR A 50 -0.885 -7.141 11.508 1.00 0.00 H new ATOM 0 HB THR A 50 -3.089 -7.700 12.210 1.00 0.00 H new ATOM 0 HG1 THR A 50 -4.648 -8.556 10.684 1.00 0.00 H new ATOM 0 HG21 THR A 50 -4.533 -6.179 10.911 1.00 0.00 H new ATOM 0 HG22 THR A 50 -2.926 -5.473 11.200 1.00 0.00 H new ATOM 0 HG23 THR A 50 -3.324 -6.154 9.605 1.00 0.00 H new ATOM 747 N GLU A 51 -0.345 -9.768 10.017 1.00 0.00 N ATOM 748 CA GLU A 51 0.104 -11.154 10.074 1.00 0.00 C ATOM 749 C GLU A 51 1.628 -11.233 10.071 1.00 0.00 C ATOM 750 O GLU A 51 2.212 -12.191 10.579 1.00 0.00 O ATOM 751 CB GLU A 51 -0.461 -11.945 8.892 1.00 0.00 C ATOM 752 CG GLU A 51 -1.979 -12.008 8.871 1.00 0.00 C ATOM 753 CD GLU A 51 -2.501 -13.275 8.224 1.00 0.00 C ATOM 754 OE1 GLU A 51 -2.486 -14.331 8.891 1.00 0.00 O ATOM 755 OE2 GLU A 51 -2.925 -13.212 7.051 1.00 0.00 O ATOM 0 H GLU A 51 -0.075 -9.271 9.168 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.263 -11.590 11.003 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -0.112 -11.493 7.963 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -0.064 -12.960 8.922 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -2.356 -11.944 9.892 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -2.367 -11.143 8.333 1.00 0.00 H new ATOM 762 N CYS A 52 2.266 -10.220 9.495 1.00 0.00 N ATOM 763 CA CYS A 52 3.721 -10.173 9.424 1.00 0.00 C ATOM 764 C CYS A 52 4.295 -9.345 10.570 1.00 0.00 C ATOM 765 O CYS A 52 3.562 -8.891 11.449 1.00 0.00 O ATOM 766 CB CYS A 52 4.169 -9.589 8.083 1.00 0.00 C ATOM 767 SG CYS A 52 4.042 -10.751 6.686 1.00 0.00 S ATOM 0 H CYS A 52 1.797 -9.420 9.070 1.00 0.00 H new ATOM 0 HA CYS A 52 4.097 -11.192 9.512 1.00 0.00 H new ATOM 0 HB2 CYS A 52 3.567 -8.707 7.864 1.00 0.00 H new ATOM 0 HB3 CYS A 52 5.203 -9.256 8.171 1.00 0.00 H new ATOM 0 HG CYS A 52 3.526 -10.142 5.660 1.00 0.00 H new ATOM 772 N ILE A 53 5.610 -9.152 10.552 1.00 0.00 N ATOM 773 CA ILE A 53 6.282 -8.377 11.588 1.00 0.00 C ATOM 774 C ILE A 53 6.963 -7.146 10.999 1.00 0.00 C ATOM 775 O ILE A 53 7.640 -7.230 9.975 1.00 0.00 O ATOM 776 CB ILE A 53 7.331 -9.223 12.333 1.00 0.00 C ATOM 777 CG1 ILE A 53 6.676 -10.465 12.943 1.00 0.00 C ATOM 778 CG2 ILE A 53 8.013 -8.394 13.411 1.00 0.00 C ATOM 779 CD1 ILE A 53 5.449 -10.156 13.771 1.00 0.00 C ATOM 0 H ILE A 53 6.231 -9.521 9.832 1.00 0.00 H new ATOM 0 HA ILE A 53 5.514 -8.062 12.294 1.00 0.00 H new ATOM 0 HB ILE A 53 8.088 -9.547 11.619 1.00 0.00 H new ATOM 0 HG12 ILE A 53 6.400 -11.151 12.142 1.00 0.00 H new ATOM 0 HG13 ILE A 53 7.405 -10.981 13.568 1.00 0.00 H new ATOM 0 HG21 ILE A 53 8.752 -9.006 13.928 1.00 0.00 H new ATOM 0 HG22 ILE A 53 8.508 -7.538 12.953 1.00 0.00 H new ATOM 0 HG23 ILE A 53 7.268 -8.043 14.125 1.00 0.00 H new ATOM 0 HD11 ILE A 53 5.038 -11.082 14.172 1.00 0.00 H new ATOM 0 HD12 ILE A 53 5.722 -9.495 14.593 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.702 -9.668 13.146 1.00 0.00 H new ATOM 791 N GLU A 54 6.780 -6.005 11.655 1.00 0.00 N ATOM 792 CA GLU A 54 7.379 -4.756 11.196 1.00 0.00 C ATOM 793 C GLU A 54 7.198 -4.588 9.690 1.00 0.00 C ATOM 794 O GLU A 54 8.120 -4.178 8.985 1.00 0.00 O ATOM 795 CB GLU A 54 8.867 -4.719 11.549 1.00 0.00 C ATOM 796 CG GLU A 54 9.141 -4.794 13.042 1.00 0.00 C ATOM 797 CD GLU A 54 10.423 -4.088 13.436 1.00 0.00 C ATOM 798 OE1 GLU A 54 10.422 -2.840 13.484 1.00 0.00 O ATOM 799 OE2 GLU A 54 11.428 -4.782 13.697 1.00 0.00 O ATOM 0 H GLU A 54 6.223 -5.919 12.505 1.00 0.00 H new ATOM 0 HA GLU A 54 6.873 -3.933 11.700 1.00 0.00 H new ATOM 0 HB2 GLU A 54 9.370 -5.550 11.054 1.00 0.00 H new ATOM 0 HB3 GLU A 54 9.303 -3.801 11.154 1.00 0.00 H new ATOM 0 HG2 GLU A 54 8.305 -4.351 13.584 1.00 0.00 H new ATOM 0 HG3 GLU A 54 9.199 -5.839 13.345 1.00 0.00 H new ATOM 806 N TYR A 55 6.003 -4.906 9.205 1.00 0.00 N ATOM 807 CA TYR A 55 5.701 -4.793 7.783 1.00 0.00 C ATOM 808 C TYR A 55 4.680 -3.689 7.529 1.00 0.00 C ATOM 809 O TYR A 55 3.602 -3.674 8.125 1.00 0.00 O ATOM 810 CB TYR A 55 5.174 -6.124 7.245 1.00 0.00 C ATOM 811 CG TYR A 55 5.466 -6.343 5.777 1.00 0.00 C ATOM 812 CD1 TYR A 55 6.641 -6.962 5.368 1.00 0.00 C ATOM 813 CD2 TYR A 55 4.569 -5.930 4.801 1.00 0.00 C ATOM 814 CE1 TYR A 55 6.913 -7.163 4.029 1.00 0.00 C ATOM 815 CE2 TYR A 55 4.832 -6.129 3.459 1.00 0.00 C ATOM 816 CZ TYR A 55 6.005 -6.745 3.078 1.00 0.00 C ATOM 817 OH TYR A 55 6.271 -6.944 1.743 1.00 0.00 O ATOM 0 H TYR A 55 5.228 -5.244 9.775 1.00 0.00 H new ATOM 0 HA TYR A 55 6.623 -4.537 7.261 1.00 0.00 H new ATOM 0 HB2 TYR A 55 5.615 -6.939 7.820 1.00 0.00 H new ATOM 0 HB3 TYR A 55 4.096 -6.169 7.403 1.00 0.00 H new ATOM 0 HD1 TYR A 55 7.354 -7.291 6.110 1.00 0.00 H new ATOM 0 HD2 TYR A 55 3.650 -5.445 5.096 1.00 0.00 H new ATOM 0 HE1 TYR A 55 7.832 -7.645 3.728 1.00 0.00 H new ATOM 0 HE2 TYR A 55 4.122 -5.804 2.713 1.00 0.00 H new ATOM 0 HH TYR A 55 6.821 -7.748 1.635 1.00 0.00 H new ATOM 827 N HIS A 56 5.027 -2.764 6.640 1.00 0.00 N ATOM 828 CA HIS A 56 4.141 -1.655 6.304 1.00 0.00 C ATOM 829 C HIS A 56 4.257 -1.294 4.827 1.00 0.00 C ATOM 830 O HIS A 56 5.360 -1.196 4.286 1.00 0.00 O ATOM 831 CB HIS A 56 4.468 -0.435 7.167 1.00 0.00 C ATOM 832 CG HIS A 56 4.604 -0.751 8.624 1.00 0.00 C ATOM 833 ND1 HIS A 56 5.754 -1.274 9.176 1.00 0.00 N ATOM 834 CD2 HIS A 56 3.727 -0.613 9.646 1.00 0.00 C ATOM 835 CE1 HIS A 56 5.578 -1.446 10.474 1.00 0.00 C ATOM 836 NE2 HIS A 56 4.356 -1.053 10.785 1.00 0.00 N ATOM 0 H HIS A 56 5.916 -2.760 6.139 1.00 0.00 H new ATOM 0 HA HIS A 56 3.116 -1.968 6.503 1.00 0.00 H new ATOM 0 HB2 HIS A 56 5.397 0.012 6.812 1.00 0.00 H new ATOM 0 HB3 HIS A 56 3.685 0.312 7.037 1.00 0.00 H new ATOM 0 HD2 HIS A 56 2.720 -0.228 9.578 1.00 0.00 H new ATOM 0 HE1 HIS A 56 6.309 -1.841 11.164 1.00 0.00 H new ATOM 0 HE2 HIS A 56 3.946 -1.073 11.719 1.00 0.00 H new ATOM 844 N LEU A 57 3.114 -1.098 4.179 1.00 0.00 N ATOM 845 CA LEU A 57 3.088 -0.748 2.763 1.00 0.00 C ATOM 846 C LEU A 57 2.521 0.653 2.558 1.00 0.00 C ATOM 847 O LEU A 57 2.168 1.338 3.519 1.00 0.00 O ATOM 848 CB LEU A 57 2.256 -1.767 1.981 1.00 0.00 C ATOM 849 CG LEU A 57 2.988 -3.035 1.541 1.00 0.00 C ATOM 850 CD1 LEU A 57 2.054 -3.946 0.760 1.00 0.00 C ATOM 851 CD2 LEU A 57 4.212 -2.683 0.709 1.00 0.00 C ATOM 0 H LEU A 57 2.193 -1.175 4.611 1.00 0.00 H new ATOM 0 HA LEU A 57 4.113 -0.763 2.392 1.00 0.00 H new ATOM 0 HB2 LEU A 57 1.404 -2.058 2.595 1.00 0.00 H new ATOM 0 HB3 LEU A 57 1.857 -1.276 1.094 1.00 0.00 H new ATOM 0 HG LEU A 57 3.321 -3.567 2.432 1.00 0.00 H new ATOM 0 HD11 LEU A 57 2.592 -4.843 0.455 1.00 0.00 H new ATOM 0 HD12 LEU A 57 1.209 -4.226 1.389 1.00 0.00 H new ATOM 0 HD13 LEU A 57 1.691 -3.423 -0.124 1.00 0.00 H new ATOM 0 HD21 LEU A 57 4.720 -3.598 0.405 1.00 0.00 H new ATOM 0 HD22 LEU A 57 3.903 -2.128 -0.177 1.00 0.00 H new ATOM 0 HD23 LEU A 57 4.891 -2.071 1.302 1.00 0.00 H new ATOM 863 N CYS A 58 2.433 1.072 1.300 1.00 0.00 N ATOM 864 CA CYS A 58 1.906 2.391 0.968 1.00 0.00 C ATOM 865 C CYS A 58 0.770 2.283 -0.044 1.00 0.00 C ATOM 866 O CYS A 58 0.699 1.325 -0.813 1.00 0.00 O ATOM 867 CB CYS A 58 3.019 3.281 0.411 1.00 0.00 C ATOM 868 SG CYS A 58 3.734 2.686 -1.155 1.00 0.00 S ATOM 0 H CYS A 58 2.720 0.517 0.493 1.00 0.00 H new ATOM 0 HA CYS A 58 1.514 2.840 1.881 1.00 0.00 H new ATOM 0 HB2 CYS A 58 2.624 4.286 0.259 1.00 0.00 H new ATOM 0 HB3 CYS A 58 3.813 3.359 1.154 1.00 0.00 H new ATOM 0 HG CYS A 58 5.030 2.779 -1.103 1.00 0.00 H new ATOM 873 N GLN A 59 -0.116 3.274 -0.039 1.00 0.00 N ATOM 874 CA GLN A 59 -1.249 3.291 -0.957 1.00 0.00 C ATOM 875 C GLN A 59 -0.822 2.861 -2.356 1.00 0.00 C ATOM 876 O GLN A 59 -1.563 2.172 -3.056 1.00 0.00 O ATOM 877 CB GLN A 59 -1.871 4.688 -1.007 1.00 0.00 C ATOM 878 CG GLN A 59 -2.801 4.897 -2.191 1.00 0.00 C ATOM 879 CD GLN A 59 -4.146 4.224 -2.002 1.00 0.00 C ATOM 880 OE1 GLN A 59 -5.102 4.841 -1.532 1.00 0.00 O ATOM 881 NE2 GLN A 59 -4.228 2.950 -2.369 1.00 0.00 N ATOM 0 H GLN A 59 -0.071 4.075 0.590 1.00 0.00 H new ATOM 0 HA GLN A 59 -1.992 2.583 -0.590 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -2.425 4.863 -0.085 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -1.074 5.430 -1.046 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -2.952 5.965 -2.345 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -2.328 4.508 -3.093 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -3.411 2.477 -2.754 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -5.108 2.445 -2.266 1.00 0.00 H new ATOM 890 N GLU A 60 0.377 3.272 -2.756 1.00 0.00 N ATOM 891 CA GLU A 60 0.901 2.929 -4.073 1.00 0.00 C ATOM 892 C GLU A 60 1.037 1.417 -4.228 1.00 0.00 C ATOM 893 O GLU A 60 0.303 0.791 -4.994 1.00 0.00 O ATOM 894 CB GLU A 60 2.258 3.599 -4.297 1.00 0.00 C ATOM 895 CG GLU A 60 2.525 3.964 -5.748 1.00 0.00 C ATOM 896 CD GLU A 60 3.942 4.454 -5.975 1.00 0.00 C ATOM 897 OE1 GLU A 60 4.204 5.648 -5.721 1.00 0.00 O ATOM 898 OE2 GLU A 60 4.789 3.643 -6.407 1.00 0.00 O ATOM 0 H GLU A 60 1.003 3.842 -2.188 1.00 0.00 H new ATOM 0 HA GLU A 60 0.196 3.292 -4.821 1.00 0.00 H new ATOM 0 HB2 GLU A 60 2.313 4.501 -3.688 1.00 0.00 H new ATOM 0 HB3 GLU A 60 3.046 2.931 -3.948 1.00 0.00 H new ATOM 0 HG2 GLU A 60 2.340 3.094 -6.378 1.00 0.00 H new ATOM 0 HG3 GLU A 60 1.823 4.737 -6.059 1.00 0.00 H new ATOM 905 N CYS A 61 1.981 0.836 -3.496 1.00 0.00 N ATOM 906 CA CYS A 61 2.216 -0.602 -3.551 1.00 0.00 C ATOM 907 C CYS A 61 0.916 -1.374 -3.341 1.00 0.00 C ATOM 908 O CYS A 61 0.713 -2.440 -3.922 1.00 0.00 O ATOM 909 CB CYS A 61 3.243 -1.014 -2.495 1.00 0.00 C ATOM 910 SG CYS A 61 4.953 -0.531 -2.893 1.00 0.00 S ATOM 0 H CYS A 61 2.596 1.339 -2.857 1.00 0.00 H new ATOM 0 HA CYS A 61 2.606 -0.843 -4.540 1.00 0.00 H new ATOM 0 HB2 CYS A 61 2.964 -0.569 -1.540 1.00 0.00 H new ATOM 0 HB3 CYS A 61 3.203 -2.096 -2.367 1.00 0.00 H new ATOM 0 HG CYS A 61 5.603 -0.289 -1.793 1.00 0.00 H new ATOM 915 N PHE A 62 0.039 -0.827 -2.506 1.00 0.00 N ATOM 916 CA PHE A 62 -1.241 -1.463 -2.217 1.00 0.00 C ATOM 917 C PHE A 62 -2.073 -1.614 -3.488 1.00 0.00 C ATOM 918 O PHE A 62 -2.799 -2.594 -3.655 1.00 0.00 O ATOM 919 CB PHE A 62 -2.018 -0.649 -1.180 1.00 0.00 C ATOM 920 CG PHE A 62 -3.126 -1.419 -0.520 1.00 0.00 C ATOM 921 CD1 PHE A 62 -2.851 -2.324 0.492 1.00 0.00 C ATOM 922 CD2 PHE A 62 -4.442 -1.239 -0.913 1.00 0.00 C ATOM 923 CE1 PHE A 62 -3.868 -3.034 1.102 1.00 0.00 C ATOM 924 CE2 PHE A 62 -5.463 -1.946 -0.308 1.00 0.00 C ATOM 925 CZ PHE A 62 -5.176 -2.845 0.700 1.00 0.00 C ATOM 0 H PHE A 62 0.191 0.055 -2.017 1.00 0.00 H new ATOM 0 HA PHE A 62 -1.041 -2.456 -1.814 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -1.326 -0.296 -0.415 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -2.437 0.234 -1.663 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -1.830 -2.477 0.808 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -4.672 -0.538 -1.701 1.00 0.00 H new ATOM 0 HE1 PHE A 62 -3.640 -3.735 1.891 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -6.485 -1.796 -0.623 1.00 0.00 H new ATOM 0 HZ PHE A 62 -5.973 -3.399 1.173 1.00 0.00 H new ATOM 935 N ASP A 63 -1.960 -0.636 -4.380 1.00 0.00 N ATOM 936 CA ASP A 63 -2.700 -0.659 -5.637 1.00 0.00 C ATOM 937 C ASP A 63 -2.437 -1.953 -6.399 1.00 0.00 C ATOM 938 O ASP A 63 -3.288 -2.426 -7.153 1.00 0.00 O ATOM 939 CB ASP A 63 -2.317 0.544 -6.501 1.00 0.00 C ATOM 940 CG ASP A 63 -2.882 0.452 -7.904 1.00 0.00 C ATOM 941 OD1 ASP A 63 -4.110 0.262 -8.039 1.00 0.00 O ATOM 942 OD2 ASP A 63 -2.098 0.570 -8.868 1.00 0.00 O ATOM 0 H ASP A 63 -1.364 0.182 -4.256 1.00 0.00 H new ATOM 0 HA ASP A 63 -3.764 -0.606 -5.405 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -2.676 1.457 -6.027 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -1.231 0.619 -6.554 1.00 0.00 H new ATOM 947 N SER A 64 -1.252 -2.522 -6.199 1.00 0.00 N ATOM 948 CA SER A 64 -0.874 -3.759 -6.871 1.00 0.00 C ATOM 949 C SER A 64 -1.554 -4.960 -6.220 1.00 0.00 C ATOM 950 O SER A 64 -1.701 -6.015 -6.839 1.00 0.00 O ATOM 951 CB SER A 64 0.644 -3.939 -6.839 1.00 0.00 C ATOM 952 OG SER A 64 1.028 -5.152 -7.463 1.00 0.00 O ATOM 0 H SER A 64 -0.537 -2.145 -5.576 1.00 0.00 H new ATOM 0 HA SER A 64 -1.203 -3.695 -7.908 1.00 0.00 H new ATOM 0 HB2 SER A 64 1.123 -3.100 -7.343 1.00 0.00 H new ATOM 0 HB3 SER A 64 0.992 -3.932 -5.806 1.00 0.00 H new ATOM 0 HG SER A 64 2.003 -5.242 -7.430 1.00 0.00 H new ATOM 958 N TYR A 65 -1.966 -4.792 -4.969 1.00 0.00 N ATOM 959 CA TYR A 65 -2.628 -5.862 -4.232 1.00 0.00 C ATOM 960 C TYR A 65 -1.751 -7.110 -4.178 1.00 0.00 C ATOM 961 O TYR A 65 -2.235 -8.230 -4.345 1.00 0.00 O ATOM 962 CB TYR A 65 -3.973 -6.199 -4.878 1.00 0.00 C ATOM 963 CG TYR A 65 -5.084 -5.249 -4.492 1.00 0.00 C ATOM 964 CD1 TYR A 65 -5.017 -3.900 -4.821 1.00 0.00 C ATOM 965 CD2 TYR A 65 -6.201 -5.699 -3.799 1.00 0.00 C ATOM 966 CE1 TYR A 65 -6.029 -3.028 -4.470 1.00 0.00 C ATOM 967 CE2 TYR A 65 -7.219 -4.834 -3.446 1.00 0.00 C ATOM 968 CZ TYR A 65 -7.128 -3.500 -3.783 1.00 0.00 C ATOM 969 OH TYR A 65 -8.139 -2.635 -3.432 1.00 0.00 O ATOM 0 H TYR A 65 -1.853 -3.925 -4.444 1.00 0.00 H new ATOM 0 HA TYR A 65 -2.799 -5.515 -3.213 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -3.859 -6.190 -5.962 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -4.258 -7.213 -4.596 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -4.159 -3.527 -5.360 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -6.275 -6.743 -3.532 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -5.960 -1.983 -4.732 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -8.081 -5.201 -2.909 1.00 0.00 H new ATOM 0 HH TYR A 65 -8.839 -3.127 -2.954 1.00 0.00 H new ATOM 979 N CYS A 66 -0.459 -6.907 -3.943 1.00 0.00 N ATOM 980 CA CYS A 66 0.487 -8.014 -3.866 1.00 0.00 C ATOM 981 C CYS A 66 0.435 -8.680 -2.495 1.00 0.00 C ATOM 982 O CYS A 66 0.097 -9.858 -2.377 1.00 0.00 O ATOM 983 CB CYS A 66 1.906 -7.521 -4.153 1.00 0.00 C ATOM 984 SG CYS A 66 3.111 -8.845 -4.404 1.00 0.00 S ATOM 0 H CYS A 66 -0.043 -5.986 -3.803 1.00 0.00 H new ATOM 0 HA CYS A 66 0.207 -8.751 -4.619 1.00 0.00 H new ATOM 0 HB2 CYS A 66 1.887 -6.889 -5.041 1.00 0.00 H new ATOM 0 HB3 CYS A 66 2.237 -6.896 -3.324 1.00 0.00 H new ATOM 0 HG CYS A 66 4.280 -8.328 -4.642 1.00 0.00 H new ATOM 990 N HIS A 67 0.774 -7.918 -1.459 1.00 0.00 N ATOM 991 CA HIS A 67 0.767 -8.434 -0.095 1.00 0.00 C ATOM 992 C HIS A 67 -0.661 -8.596 0.417 1.00 0.00 C ATOM 993 O HIS A 67 -0.894 -9.231 1.447 1.00 0.00 O ATOM 994 CB HIS A 67 1.550 -7.502 0.829 1.00 0.00 C ATOM 995 CG HIS A 67 2.191 -8.206 1.986 1.00 0.00 C ATOM 996 ND1 HIS A 67 3.539 -8.122 2.264 1.00 0.00 N ATOM 997 CD2 HIS A 67 1.661 -9.008 2.939 1.00 0.00 C ATOM 998 CE1 HIS A 67 3.811 -8.844 3.337 1.00 0.00 C ATOM 999 NE2 HIS A 67 2.688 -9.391 3.766 1.00 0.00 N ATOM 0 H HIS A 67 1.057 -6.941 -1.539 1.00 0.00 H new ATOM 0 HA HIS A 67 1.245 -9.413 -0.101 1.00 0.00 H new ATOM 0 HB2 HIS A 67 2.322 -6.994 0.250 1.00 0.00 H new ATOM 0 HB3 HIS A 67 0.878 -6.732 1.209 1.00 0.00 H new ATOM 0 HD1 HIS A 67 4.220 -7.586 1.726 1.00 0.00 H new ATOM 0 HD2 HIS A 67 0.624 -9.293 3.032 1.00 0.00 H new ATOM 0 HE1 HIS A 67 4.785 -8.966 3.786 1.00 0.00 H new ATOM 1007 N LEU A 68 -1.613 -8.018 -0.307 1.00 0.00 N ATOM 1008 CA LEU A 68 -3.019 -8.097 0.075 1.00 0.00 C ATOM 1009 C LEU A 68 -3.379 -9.505 0.537 1.00 0.00 C ATOM 1010 O LEU A 68 -4.341 -9.698 1.281 1.00 0.00 O ATOM 1011 CB LEU A 68 -3.910 -7.689 -1.099 1.00 0.00 C ATOM 1012 CG LEU A 68 -4.286 -6.209 -1.175 1.00 0.00 C ATOM 1013 CD1 LEU A 68 -5.547 -5.936 -0.369 1.00 0.00 C ATOM 1014 CD2 LEU A 68 -3.137 -5.342 -0.682 1.00 0.00 C ATOM 0 H LEU A 68 -1.437 -7.490 -1.162 1.00 0.00 H new ATOM 0 HA LEU A 68 -3.184 -7.409 0.904 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -3.404 -7.963 -2.025 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -4.828 -8.274 -1.053 1.00 0.00 H new ATOM 0 HG LEU A 68 -4.485 -5.957 -2.217 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -5.799 -4.878 -0.435 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -6.369 -6.530 -0.767 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -5.378 -6.204 0.674 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -3.422 -4.292 -0.743 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -2.907 -5.596 0.353 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -2.258 -5.516 -1.302 1.00 0.00 H new ATOM 1026 N SER A 69 -2.600 -10.486 0.092 1.00 0.00 N ATOM 1027 CA SER A 69 -2.838 -11.877 0.459 1.00 0.00 C ATOM 1028 C SER A 69 -3.083 -12.009 1.959 1.00 0.00 C ATOM 1029 O SER A 69 -3.884 -12.834 2.399 1.00 0.00 O ATOM 1030 CB SER A 69 -1.648 -12.746 0.046 1.00 0.00 C ATOM 1031 OG SER A 69 -1.367 -12.603 -1.335 1.00 0.00 O ATOM 0 H SER A 69 -1.799 -10.343 -0.523 1.00 0.00 H new ATOM 0 HA SER A 69 -3.729 -12.219 -0.068 1.00 0.00 H new ATOM 0 HB2 SER A 69 -0.771 -12.467 0.630 1.00 0.00 H new ATOM 0 HB3 SER A 69 -1.862 -13.791 0.271 1.00 0.00 H new ATOM 0 HG SER A 69 -0.602 -13.167 -1.573 1.00 0.00 H new ATOM 1037 N HIS A 70 -2.385 -11.190 2.740 1.00 0.00 N ATOM 1038 CA HIS A 70 -2.526 -11.215 4.192 1.00 0.00 C ATOM 1039 C HIS A 70 -3.549 -10.182 4.656 1.00 0.00 C ATOM 1040 O HIS A 70 -4.139 -9.468 3.844 1.00 0.00 O ATOM 1041 CB HIS A 70 -1.177 -10.949 4.861 1.00 0.00 C ATOM 1042 CG HIS A 70 -0.329 -12.175 5.006 1.00 0.00 C ATOM 1043 ND1 HIS A 70 1.011 -12.130 5.327 1.00 0.00 N ATOM 1044 CD2 HIS A 70 -0.639 -13.486 4.874 1.00 0.00 C ATOM 1045 CE1 HIS A 70 1.489 -13.360 5.385 1.00 0.00 C ATOM 1046 NE2 HIS A 70 0.508 -14.202 5.114 1.00 0.00 N ATOM 0 H HIS A 70 -1.717 -10.502 2.392 1.00 0.00 H new ATOM 0 HA HIS A 70 -2.878 -12.205 4.481 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.632 -10.207 4.278 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -1.348 -10.517 5.847 1.00 0.00 H new ATOM 0 HD1 HIS A 70 1.549 -11.280 5.494 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -1.608 -13.893 4.626 1.00 0.00 H new ATOM 0 HE1 HIS A 70 2.509 -13.631 5.615 1.00 0.00 H new ATOM 1054 N THR A 71 -3.756 -10.108 5.967 1.00 0.00 N ATOM 1055 CA THR A 71 -4.708 -9.164 6.539 1.00 0.00 C ATOM 1056 C THR A 71 -4.054 -7.812 6.799 1.00 0.00 C ATOM 1057 O THR A 71 -3.292 -7.654 7.753 1.00 0.00 O ATOM 1058 CB THR A 71 -5.304 -9.696 7.856 1.00 0.00 C ATOM 1059 OG1 THR A 71 -5.719 -11.056 7.692 1.00 0.00 O ATOM 1060 CG2 THR A 71 -6.488 -8.848 8.296 1.00 0.00 C ATOM 0 H THR A 71 -3.277 -10.691 6.653 1.00 0.00 H new ATOM 0 HA THR A 71 -5.509 -9.042 5.810 1.00 0.00 H new ATOM 0 HB THR A 71 -4.534 -9.642 8.625 1.00 0.00 H new ATOM 0 HG1 THR A 71 -6.095 -11.387 8.534 1.00 0.00 H new ATOM 0 HG21 THR A 71 -6.892 -9.243 9.228 1.00 0.00 H new ATOM 0 HG22 THR A 71 -6.162 -7.819 8.449 1.00 0.00 H new ATOM 0 HG23 THR A 71 -7.260 -8.873 7.527 1.00 0.00 H new ATOM 1068 N PHE A 72 -4.357 -6.839 5.946 1.00 0.00 N ATOM 1069 CA PHE A 72 -3.798 -5.500 6.084 1.00 0.00 C ATOM 1070 C PHE A 72 -4.823 -4.541 6.683 1.00 0.00 C ATOM 1071 O PHE A 72 -6.002 -4.875 6.811 1.00 0.00 O ATOM 1072 CB PHE A 72 -3.328 -4.978 4.725 1.00 0.00 C ATOM 1073 CG PHE A 72 -1.900 -5.321 4.412 1.00 0.00 C ATOM 1074 CD1 PHE A 72 -1.424 -6.608 4.606 1.00 0.00 C ATOM 1075 CD2 PHE A 72 -1.032 -4.357 3.924 1.00 0.00 C ATOM 1076 CE1 PHE A 72 -0.110 -6.928 4.319 1.00 0.00 C ATOM 1077 CE2 PHE A 72 0.282 -4.671 3.635 1.00 0.00 C ATOM 1078 CZ PHE A 72 0.744 -5.957 3.833 1.00 0.00 C ATOM 0 H PHE A 72 -4.987 -6.953 5.152 1.00 0.00 H new ATOM 0 HA PHE A 72 -2.944 -5.558 6.759 1.00 0.00 H new ATOM 0 HB2 PHE A 72 -3.971 -5.387 3.946 1.00 0.00 H new ATOM 0 HB3 PHE A 72 -3.447 -3.895 4.700 1.00 0.00 H new ATOM 0 HD1 PHE A 72 -2.088 -7.370 4.986 1.00 0.00 H new ATOM 0 HD2 PHE A 72 -1.387 -3.349 3.768 1.00 0.00 H new ATOM 0 HE1 PHE A 72 0.248 -7.935 4.474 1.00 0.00 H new ATOM 0 HE2 PHE A 72 0.948 -3.911 3.254 1.00 0.00 H new ATOM 0 HZ PHE A 72 1.771 -6.203 3.608 1.00 0.00 H new ATOM 1088 N THR A 73 -4.366 -3.348 7.050 1.00 0.00 N ATOM 1089 CA THR A 73 -5.241 -2.341 7.636 1.00 0.00 C ATOM 1090 C THR A 73 -4.711 -0.935 7.380 1.00 0.00 C ATOM 1091 O THR A 73 -3.515 -0.677 7.520 1.00 0.00 O ATOM 1092 CB THR A 73 -5.399 -2.550 9.154 1.00 0.00 C ATOM 1093 OG1 THR A 73 -4.111 -2.681 9.767 1.00 0.00 O ATOM 1094 CG2 THR A 73 -6.233 -3.788 9.447 1.00 0.00 C ATOM 0 H THR A 73 -3.394 -3.056 6.951 1.00 0.00 H new ATOM 0 HA THR A 73 -6.214 -2.451 7.158 1.00 0.00 H new ATOM 0 HB THR A 73 -5.911 -1.681 9.566 1.00 0.00 H new ATOM 0 HG1 THR A 73 -3.780 -1.795 10.025 1.00 0.00 H new ATOM 0 HG21 THR A 73 -6.330 -3.914 10.525 1.00 0.00 H new ATOM 0 HG22 THR A 73 -7.222 -3.673 9.004 1.00 0.00 H new ATOM 0 HG23 THR A 73 -5.745 -4.665 9.022 1.00 0.00 H new ATOM 1102 N PHE A 74 -5.608 -0.029 7.005 1.00 0.00 N ATOM 1103 CA PHE A 74 -5.229 1.352 6.729 1.00 0.00 C ATOM 1104 C PHE A 74 -5.660 2.272 7.868 1.00 0.00 C ATOM 1105 O PHE A 74 -6.684 2.042 8.512 1.00 0.00 O ATOM 1106 CB PHE A 74 -5.856 1.822 5.414 1.00 0.00 C ATOM 1107 CG PHE A 74 -7.289 2.247 5.552 1.00 0.00 C ATOM 1108 CD1 PHE A 74 -8.315 1.325 5.419 1.00 0.00 C ATOM 1109 CD2 PHE A 74 -7.612 3.569 5.812 1.00 0.00 C ATOM 1110 CE1 PHE A 74 -9.636 1.713 5.545 1.00 0.00 C ATOM 1111 CE2 PHE A 74 -8.930 3.963 5.940 1.00 0.00 C ATOM 1112 CZ PHE A 74 -9.944 3.034 5.805 1.00 0.00 C ATOM 0 H PHE A 74 -6.602 -0.226 6.885 1.00 0.00 H new ATOM 0 HA PHE A 74 -4.143 1.394 6.642 1.00 0.00 H new ATOM 0 HB2 PHE A 74 -5.274 2.656 5.021 1.00 0.00 H new ATOM 0 HB3 PHE A 74 -5.793 1.016 4.682 1.00 0.00 H new ATOM 0 HD1 PHE A 74 -8.080 0.291 5.214 1.00 0.00 H new ATOM 0 HD2 PHE A 74 -6.824 4.300 5.916 1.00 0.00 H new ATOM 0 HE1 PHE A 74 -10.426 0.984 5.440 1.00 0.00 H new ATOM 0 HE2 PHE A 74 -9.168 4.996 6.145 1.00 0.00 H new ATOM 0 HZ PHE A 74 -10.975 3.340 5.903 1.00 0.00 H new ATOM 1122 N ARG A 75 -4.871 3.313 8.110 1.00 0.00 N ATOM 1123 CA ARG A 75 -5.169 4.267 9.172 1.00 0.00 C ATOM 1124 C ARG A 75 -5.777 5.544 8.600 1.00 0.00 C ATOM 1125 O ARG A 75 -5.944 5.674 7.388 1.00 0.00 O ATOM 1126 CB ARG A 75 -3.899 4.601 9.958 1.00 0.00 C ATOM 1127 CG ARG A 75 -3.687 3.717 11.176 1.00 0.00 C ATOM 1128 CD ARG A 75 -3.049 4.489 12.320 1.00 0.00 C ATOM 1129 NE ARG A 75 -1.637 4.768 12.071 1.00 0.00 N ATOM 1130 CZ ARG A 75 -0.761 5.037 13.033 1.00 0.00 C ATOM 1131 NH1 ARG A 75 -1.149 5.062 14.300 1.00 0.00 N ATOM 1132 NH2 ARG A 75 0.507 5.280 12.727 1.00 0.00 N ATOM 0 H ARG A 75 -4.021 3.518 7.585 1.00 0.00 H new ATOM 0 HA ARG A 75 -5.894 3.809 9.845 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -3.037 4.507 9.297 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -3.943 5.642 10.278 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -4.644 3.308 11.501 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -3.053 2.872 10.908 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -3.584 5.427 12.467 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -3.148 3.918 13.243 1.00 0.00 H new ATOM 0 HE ARG A 75 -1.306 4.756 11.106 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -2.123 4.874 14.539 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -0.474 5.269 15.036 1.00 0.00 H new ATOM 0 HH21 ARG A 75 0.809 5.260 11.753 1.00 0.00 H new ATOM 0 HH22 ARG A 75 1.179 5.487 13.466 1.00 0.00 H new ATOM 1146 N GLU A 76 -6.105 6.483 9.482 1.00 0.00 N ATOM 1147 CA GLU A 76 -6.696 7.749 9.064 1.00 0.00 C ATOM 1148 C GLU A 76 -6.026 8.923 9.773 1.00 0.00 C ATOM 1149 O GLU A 76 -5.274 8.737 10.730 1.00 0.00 O ATOM 1150 CB GLU A 76 -8.199 7.756 9.353 1.00 0.00 C ATOM 1151 CG GLU A 76 -9.015 6.958 8.350 1.00 0.00 C ATOM 1152 CD GLU A 76 -10.502 7.000 8.642 1.00 0.00 C ATOM 1153 OE1 GLU A 76 -10.912 6.488 9.705 1.00 0.00 O ATOM 1154 OE2 GLU A 76 -11.255 7.545 7.809 1.00 0.00 O ATOM 0 H GLU A 76 -5.972 6.391 10.489 1.00 0.00 H new ATOM 0 HA GLU A 76 -6.539 7.857 7.991 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -8.370 7.353 10.351 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -8.554 8.786 9.360 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -8.834 7.348 7.348 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -8.677 5.922 8.355 1.00 0.00 H new ATOM 1161 N LYS A 77 -6.303 10.131 9.296 1.00 0.00 N ATOM 1162 CA LYS A 77 -5.729 11.336 9.883 1.00 0.00 C ATOM 1163 C LYS A 77 -5.876 11.326 11.401 1.00 0.00 C ATOM 1164 O LYS A 77 -6.667 10.560 11.952 1.00 0.00 O ATOM 1165 CB LYS A 77 -6.403 12.582 9.302 1.00 0.00 C ATOM 1166 CG LYS A 77 -7.911 12.596 9.482 1.00 0.00 C ATOM 1167 CD LYS A 77 -8.551 13.750 8.729 1.00 0.00 C ATOM 1168 CE LYS A 77 -10.061 13.767 8.912 1.00 0.00 C ATOM 1169 NZ LYS A 77 -10.446 14.061 10.320 1.00 0.00 N ATOM 0 H LYS A 77 -6.922 10.302 8.504 1.00 0.00 H new ATOM 0 HA LYS A 77 -4.667 11.358 9.639 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -5.980 13.468 9.776 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -6.172 12.648 8.239 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -8.329 11.653 9.129 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -8.151 12.674 10.542 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -8.130 14.692 9.080 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -8.313 13.670 7.668 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -10.498 14.516 8.252 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -10.473 12.802 8.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -11.471 14.231 10.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -10.199 13.251 10.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -9.938 14.906 10.650 1.00 0.00 H new ATOM 1183 N ARG A 78 -5.111 12.181 12.071 1.00 0.00 N ATOM 1184 CA ARG A 78 -5.157 12.270 13.525 1.00 0.00 C ATOM 1185 C ARG A 78 -6.583 12.090 14.036 1.00 0.00 C ATOM 1186 O ARG A 78 -7.548 12.348 13.317 1.00 0.00 O ATOM 1187 CB ARG A 78 -4.603 13.617 13.993 1.00 0.00 C ATOM 1188 CG ARG A 78 -3.894 13.551 15.336 1.00 0.00 C ATOM 1189 CD ARG A 78 -2.431 13.167 15.175 1.00 0.00 C ATOM 1190 NE ARG A 78 -1.701 14.127 14.352 1.00 0.00 N ATOM 1191 CZ ARG A 78 -1.104 15.209 14.840 1.00 0.00 C ATOM 1192 NH1 ARG A 78 -1.151 15.467 16.139 1.00 0.00 N ATOM 1193 NH2 ARG A 78 -0.458 16.036 14.027 1.00 0.00 N ATOM 0 H ARG A 78 -4.452 12.822 11.630 1.00 0.00 H new ATOM 0 HA ARG A 78 -4.539 11.469 13.932 1.00 0.00 H new ATOM 0 HB2 ARG A 78 -3.908 13.995 13.243 1.00 0.00 H new ATOM 0 HB3 ARG A 78 -5.422 14.334 14.059 1.00 0.00 H new ATOM 0 HG2 ARG A 78 -3.965 14.518 15.834 1.00 0.00 H new ATOM 0 HG3 ARG A 78 -4.394 12.825 15.977 1.00 0.00 H new ATOM 0 HD2 ARG A 78 -1.963 13.102 16.157 1.00 0.00 H new ATOM 0 HD3 ARG A 78 -2.364 12.177 14.724 1.00 0.00 H new ATOM 0 HE ARG A 78 -1.646 13.958 13.348 1.00 0.00 H new ATOM 0 HH11 ARG A 78 -1.646 14.834 16.767 1.00 0.00 H new ATOM 0 HH12 ARG A 78 -0.692 16.298 16.511 1.00 0.00 H new ATOM 0 HH21 ARG A 78 -0.420 15.841 13.027 1.00 0.00 H new ATOM 0 HH22 ARG A 78 -0.000 16.866 14.403 1.00 0.00 H new ATOM 1207 N ASN A 79 -6.709 11.644 15.282 1.00 0.00 N ATOM 1208 CA ASN A 79 -8.017 11.429 15.889 1.00 0.00 C ATOM 1209 C ASN A 79 -8.772 10.313 15.172 1.00 0.00 C ATOM 1210 O ASN A 79 -9.965 10.435 14.898 1.00 0.00 O ATOM 1211 CB ASN A 79 -8.838 12.719 15.853 1.00 0.00 C ATOM 1212 CG ASN A 79 -9.996 12.695 16.832 1.00 0.00 C ATOM 1213 OD1 ASN A 79 -9.849 12.259 17.974 1.00 0.00 O ATOM 1214 ND2 ASN A 79 -11.156 13.164 16.387 1.00 0.00 N ATOM 0 H ASN A 79 -5.921 11.425 15.891 1.00 0.00 H new ATOM 0 HA ASN A 79 -7.864 11.133 16.927 1.00 0.00 H new ATOM 0 HB2 ASN A 79 -8.190 13.565 16.082 1.00 0.00 H new ATOM 0 HB3 ASN A 79 -9.221 12.874 14.845 1.00 0.00 H new ATOM 0 HD21 ASN A 79 -11.971 13.173 17.000 1.00 0.00 H new ATOM 0 HD22 ASN A 79 -11.232 13.516 15.432 1.00 0.00 H new ATOM 1221 N GLN A 80 -8.067 9.227 14.871 1.00 0.00 N ATOM 1222 CA GLN A 80 -8.670 8.090 14.186 1.00 0.00 C ATOM 1223 C GLN A 80 -8.020 6.783 14.625 1.00 0.00 C ATOM 1224 O GLN A 80 -7.174 6.767 15.519 1.00 0.00 O ATOM 1225 CB GLN A 80 -8.542 8.255 12.671 1.00 0.00 C ATOM 1226 CG GLN A 80 -9.163 9.538 12.143 1.00 0.00 C ATOM 1227 CD GLN A 80 -10.665 9.587 12.348 1.00 0.00 C ATOM 1228 OE1 GLN A 80 -11.202 10.574 12.850 1.00 0.00 O ATOM 1229 NE2 GLN A 80 -11.351 8.518 11.960 1.00 0.00 N ATOM 0 H GLN A 80 -7.078 9.111 15.091 1.00 0.00 H new ATOM 0 HA GLN A 80 -9.726 8.055 14.452 1.00 0.00 H new ATOM 0 HB2 GLN A 80 -7.487 8.234 12.400 1.00 0.00 H new ATOM 0 HB3 GLN A 80 -9.014 7.404 12.180 1.00 0.00 H new ATOM 0 HG2 GLN A 80 -8.704 10.391 12.642 1.00 0.00 H new ATOM 0 HG3 GLN A 80 -8.942 9.634 11.080 1.00 0.00 H new ATOM 0 HE21 GLN A 80 -10.864 7.722 11.548 1.00 0.00 H new ATOM 0 HE22 GLN A 80 -12.364 8.493 12.074 1.00 0.00 H new ATOM 1238 N LYS A 81 -8.420 5.686 13.990 1.00 0.00 N ATOM 1239 CA LYS A 81 -7.877 4.373 14.313 1.00 0.00 C ATOM 1240 C LYS A 81 -7.863 3.472 13.082 1.00 0.00 C ATOM 1241 O LYS A 81 -8.583 3.717 12.114 1.00 0.00 O ATOM 1242 CB LYS A 81 -8.696 3.719 15.427 1.00 0.00 C ATOM 1243 CG LYS A 81 -10.190 3.700 15.153 1.00 0.00 C ATOM 1244 CD LYS A 81 -10.594 2.476 14.349 1.00 0.00 C ATOM 1245 CE LYS A 81 -12.070 2.154 14.526 1.00 0.00 C ATOM 1246 NZ LYS A 81 -12.397 1.810 15.938 1.00 0.00 N ATOM 0 H LYS A 81 -9.119 5.681 13.248 1.00 0.00 H new ATOM 0 HA LYS A 81 -6.851 4.507 14.656 1.00 0.00 H new ATOM 0 HB2 LYS A 81 -8.348 2.696 15.569 1.00 0.00 H new ATOM 0 HB3 LYS A 81 -8.513 4.251 16.361 1.00 0.00 H new ATOM 0 HG2 LYS A 81 -10.734 3.712 16.097 1.00 0.00 H new ATOM 0 HG3 LYS A 81 -10.473 4.602 14.611 1.00 0.00 H new ATOM 0 HD2 LYS A 81 -10.382 2.647 13.294 1.00 0.00 H new ATOM 0 HD3 LYS A 81 -9.994 1.621 14.660 1.00 0.00 H new ATOM 0 HE2 LYS A 81 -12.668 3.009 14.213 1.00 0.00 H new ATOM 0 HE3 LYS A 81 -12.340 1.321 13.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 -13.246 1.210 15.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 -11.599 1.297 16.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 -12.574 2.682 16.476 1.00 0.00 H new ATOM 1260 N TRP A 82 -7.042 2.429 13.127 1.00 0.00 N ATOM 1261 CA TRP A 82 -6.937 1.491 12.015 1.00 0.00 C ATOM 1262 C TRP A 82 -8.317 1.038 11.552 1.00 0.00 C ATOM 1263 O TRP A 82 -9.265 1.006 12.337 1.00 0.00 O ATOM 1264 CB TRP A 82 -6.099 0.278 12.422 1.00 0.00 C ATOM 1265 CG TRP A 82 -4.678 0.621 12.754 1.00 0.00 C ATOM 1266 CD1 TRP A 82 -4.162 0.865 13.995 1.00 0.00 C ATOM 1267 CD2 TRP A 82 -3.592 0.761 11.831 1.00 0.00 C ATOM 1268 NE1 TRP A 82 -2.821 1.148 13.899 1.00 0.00 N ATOM 1269 CE2 TRP A 82 -2.447 1.090 12.583 1.00 0.00 C ATOM 1270 CE3 TRP A 82 -3.476 0.639 10.444 1.00 0.00 C ATOM 1271 CZ2 TRP A 82 -1.204 1.298 11.991 1.00 0.00 C ATOM 1272 CZ3 TRP A 82 -2.241 0.846 9.859 1.00 0.00 C ATOM 1273 CH2 TRP A 82 -1.119 1.172 10.631 1.00 0.00 C ATOM 0 H TRP A 82 -6.440 2.211 13.921 1.00 0.00 H new ATOM 0 HA TRP A 82 -6.446 2.002 11.187 1.00 0.00 H new ATOM 0 HB2 TRP A 82 -6.561 -0.200 13.286 1.00 0.00 H new ATOM 0 HB3 TRP A 82 -6.109 -0.450 11.611 1.00 0.00 H new ATOM 0 HD1 TRP A 82 -4.725 0.839 14.916 1.00 0.00 H new ATOM 0 HE1 TRP A 82 -2.204 1.366 14.681 1.00 0.00 H new ATOM 0 HE3 TRP A 82 -4.335 0.388 9.840 1.00 0.00 H new ATOM 0 HZ2 TRP A 82 -0.337 1.550 12.584 1.00 0.00 H new ATOM 0 HZ3 TRP A 82 -2.139 0.755 8.788 1.00 0.00 H new ATOM 0 HH2 TRP A 82 -0.168 1.327 10.143 1.00 0.00 H new ATOM 1284 N ARG A 83 -8.423 0.690 10.274 1.00 0.00 N ATOM 1285 CA ARG A 83 -9.689 0.241 9.707 1.00 0.00 C ATOM 1286 C ARG A 83 -9.500 -1.043 8.903 1.00 0.00 C ATOM 1287 O ARG A 83 -8.562 -1.160 8.115 1.00 0.00 O ATOM 1288 CB ARG A 83 -10.288 1.329 8.815 1.00 0.00 C ATOM 1289 CG ARG A 83 -10.336 2.698 9.474 1.00 0.00 C ATOM 1290 CD ARG A 83 -11.494 3.531 8.946 1.00 0.00 C ATOM 1291 NE ARG A 83 -12.750 2.785 8.945 1.00 0.00 N ATOM 1292 CZ ARG A 83 -13.468 2.555 10.039 1.00 0.00 C ATOM 1293 NH1 ARG A 83 -13.057 3.012 11.214 1.00 0.00 N ATOM 1294 NH2 ARG A 83 -14.600 1.868 9.958 1.00 0.00 N ATOM 0 H ARG A 83 -7.648 0.710 9.612 1.00 0.00 H new ATOM 0 HA ARG A 83 -10.374 0.037 10.530 1.00 0.00 H new ATOM 0 HB2 ARG A 83 -9.704 1.397 7.897 1.00 0.00 H new ATOM 0 HB3 ARG A 83 -11.298 1.037 8.529 1.00 0.00 H new ATOM 0 HG2 ARG A 83 -10.434 2.580 10.553 1.00 0.00 H new ATOM 0 HG3 ARG A 83 -9.398 3.223 9.294 1.00 0.00 H new ATOM 0 HD2 ARG A 83 -11.605 4.426 9.558 1.00 0.00 H new ATOM 0 HD3 ARG A 83 -11.269 3.863 7.933 1.00 0.00 H new ATOM 0 HE ARG A 83 -13.094 2.421 8.057 1.00 0.00 H new ATOM 0 HH11 ARG A 83 -12.188 3.542 11.280 1.00 0.00 H new ATOM 0 HH12 ARG A 83 -13.610 2.834 12.052 1.00 0.00 H new ATOM 0 HH21 ARG A 83 -14.920 1.516 9.056 1.00 0.00 H new ATOM 0 HH22 ARG A 83 -15.151 1.692 10.798 1.00 0.00 H new ATOM 1308 N SER A 84 -10.396 -2.002 9.110 1.00 0.00 N ATOM 1309 CA SER A 84 -10.325 -3.278 8.409 1.00 0.00 C ATOM 1310 C SER A 84 -10.614 -3.098 6.921 1.00 0.00 C ATOM 1311 O SER A 84 -11.718 -2.712 6.534 1.00 0.00 O ATOM 1312 CB SER A 84 -11.317 -4.273 9.015 1.00 0.00 C ATOM 1313 OG SER A 84 -12.653 -3.839 8.830 1.00 0.00 O ATOM 0 H SER A 84 -11.180 -1.920 9.758 1.00 0.00 H new ATOM 0 HA SER A 84 -9.314 -3.669 8.521 1.00 0.00 H new ATOM 0 HB2 SER A 84 -11.182 -5.252 8.554 1.00 0.00 H new ATOM 0 HB3 SER A 84 -11.114 -4.391 10.079 1.00 0.00 H new ATOM 0 HG SER A 84 -12.736 -3.398 7.959 1.00 0.00 H new