USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=22 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 146:sc= -2.43 USER MOD Set 1.2: A 52 CYS SG : rot 136:sc= 0.44 USER MOD Set 1.3: A 55 TYR OH : rot 180:sc= 0.147 USER MOD Set 1.4: A 67 HIS : no HE2:sc= -13.9! C(o=-16!,f=-17!) USER MOD Set 1.5: A 69 SER OG : rot 180:sc= 0 USER MOD Set 1.6: A 70 HIS : no HE2:sc= -0.0345 K(o=-16,f=-17) USER MOD Set 2.1: A 47 TYR OH : rot 15:sc= 0.0386 USER MOD Set 2.2: A 59 GLN : amide:sc= 0.591 K(o=0.63,f=0) USER MOD Set 3.1: A 35 ASN : amide:sc= 0.398 K(o=-9.5,f=-14!) USER MOD Set 3.2: A 56 HIS : no HE2:sc= -9.9! C(o=-9.5!,f=-12!) USER MOD Set 4.1: A 34 CYS SG : rot 140:sc= -3.04! USER MOD Set 4.2: A 36 ASN : amide:sc= 0.138 K(o=-2.7,f=-4.4!) USER MOD Set 4.3: A 37 CYS SG : rot -60:sc= -0.583 USER MOD Set 4.4: A 58 CYS SG : rot -128:sc= 1.21 USER MOD Set 4.5: A 61 CYS SG : rot 150:sc= -0.455 USER MOD Single : A 38 LYS NZ :NH3+ -122:sc= 1.16 (180deg=-0.135) USER MOD Single : A 39 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 45 LYS NZ :NH3+ -155:sc= -0.114 (180deg=-0.498) USER MOD Single : A 46 CYS SG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot -53:sc= 0.55 USER MOD Single : A 64 SER OG : rot 78:sc= 0.0914 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 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 39:sc=8.45e-05 USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 ASN : amide:sc= -0.491 X(o=-0.49,f=-0.82) USER MOD Single : A 80 GLN : amide:sc= -2.34 K(o=-2.3,f=-3.1!) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 84 SER OG : rot 21:sc= 0.358! USER MOD ----------------------------------------------------------------- ATOM 426 N LEU A 30 4.718 10.825 10.063 1.00 0.00 N ATOM 427 CA LEU A 30 5.903 9.974 10.070 1.00 0.00 C ATOM 428 C LEU A 30 5.514 8.499 10.045 1.00 0.00 C ATOM 429 O LEU A 30 6.122 7.698 9.337 1.00 0.00 O ATOM 430 CB LEU A 30 6.758 10.267 11.304 1.00 0.00 C ATOM 431 CG LEU A 30 7.514 11.596 11.295 1.00 0.00 C ATOM 432 CD1 LEU A 30 8.308 11.751 10.007 1.00 0.00 C ATOM 433 CD2 LEU A 30 6.550 12.760 11.473 1.00 0.00 C ATOM 0 HA LEU A 30 6.483 10.193 9.174 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.113 10.245 12.182 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.482 9.461 11.420 1.00 0.00 H new ATOM 0 HG LEU A 30 8.214 11.599 12.131 1.00 0.00 H new ATOM 0 HD11 LEU A 30 8.839 12.703 10.019 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.026 10.936 9.922 1.00 0.00 H new ATOM 0 HD13 LEU A 30 7.628 11.726 9.155 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.106 13.697 11.464 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.825 12.760 10.659 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.027 12.657 12.424 1.00 0.00 H new ATOM 445 N GLY A 31 4.494 8.148 10.824 1.00 0.00 N ATOM 446 CA GLY A 31 4.041 6.770 10.875 1.00 0.00 C ATOM 447 C GLY A 31 5.160 5.781 10.618 1.00 0.00 C ATOM 448 O GLY A 31 6.110 5.693 11.397 1.00 0.00 O ATOM 0 H GLY A 31 3.974 8.793 11.420 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.602 6.571 11.853 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.253 6.622 10.136 1.00 0.00 H new ATOM 452 N ILE A 32 5.048 5.034 9.525 1.00 0.00 N ATOM 453 CA ILE A 32 6.059 4.046 9.169 1.00 0.00 C ATOM 454 C ILE A 32 6.267 3.992 7.660 1.00 0.00 C ATOM 455 O ILE A 32 5.320 4.047 6.875 1.00 0.00 O ATOM 456 CB ILE A 32 5.676 2.642 9.674 1.00 0.00 C ATOM 457 CG1 ILE A 32 5.530 2.646 11.197 1.00 0.00 C ATOM 458 CG2 ILE A 32 6.716 1.621 9.238 1.00 0.00 C ATOM 459 CD1 ILE A 32 4.528 1.636 11.710 1.00 0.00 C ATOM 0 H ILE A 32 4.268 5.094 8.871 1.00 0.00 H new ATOM 0 HA ILE A 32 6.987 4.356 9.650 1.00 0.00 H new ATOM 0 HB ILE A 32 4.717 2.364 9.237 1.00 0.00 H new ATOM 0 HG12 ILE A 32 6.502 2.443 11.648 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.229 3.642 11.523 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.432 0.634 9.602 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.775 1.603 8.150 1.00 0.00 H new ATOM 0 HG23 ILE A 32 7.688 1.893 9.649 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.476 1.695 12.797 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.546 1.851 11.288 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.838 0.634 11.415 1.00 0.00 H new ATOM 471 N PRO A 33 7.537 3.881 7.241 1.00 0.00 N ATOM 472 CA PRO A 33 7.900 3.814 5.823 1.00 0.00 C ATOM 473 C PRO A 33 7.468 2.503 5.174 1.00 0.00 C ATOM 474 O PRO A 33 7.275 1.496 5.856 1.00 0.00 O ATOM 475 CB PRO A 33 9.427 3.924 5.842 1.00 0.00 C ATOM 476 CG PRO A 33 9.826 3.420 7.185 1.00 0.00 C ATOM 477 CD PRO A 33 8.716 3.810 8.121 1.00 0.00 C ATOM 0 HA PRO A 33 7.410 4.594 5.240 1.00 0.00 H new ATOM 0 HB2 PRO A 33 9.877 3.330 5.046 1.00 0.00 H new ATOM 0 HB3 PRO A 33 9.752 4.954 5.693 1.00 0.00 H new ATOM 0 HG2 PRO A 33 9.963 2.339 7.171 1.00 0.00 H new ATOM 0 HG3 PRO A 33 10.774 3.857 7.500 1.00 0.00 H new ATOM 0 HD2 PRO A 33 8.582 3.074 8.914 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.915 4.767 8.604 1.00 0.00 H new ATOM 485 N CYS A 34 7.318 2.523 3.854 1.00 0.00 N ATOM 486 CA CYS A 34 6.909 1.336 3.113 1.00 0.00 C ATOM 487 C CYS A 34 7.985 0.255 3.180 1.00 0.00 C ATOM 488 O CYS A 34 9.177 0.554 3.223 1.00 0.00 O ATOM 489 CB CYS A 34 6.620 1.694 1.654 1.00 0.00 C ATOM 490 SG CYS A 34 5.685 0.421 0.747 1.00 0.00 S ATOM 0 H CYS A 34 7.474 3.348 3.275 1.00 0.00 H new ATOM 0 HA CYS A 34 6.000 0.948 3.571 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.062 2.630 1.624 1.00 0.00 H new ATOM 0 HB3 CYS A 34 7.565 1.870 1.140 1.00 0.00 H new ATOM 0 HG CYS A 34 4.808 0.993 -0.023 1.00 0.00 H new ATOM 495 N ASN A 35 7.553 -1.002 3.187 1.00 0.00 N ATOM 496 CA ASN A 35 8.479 -2.127 3.249 1.00 0.00 C ATOM 497 C ASN A 35 8.793 -2.650 1.850 1.00 0.00 C ATOM 498 O ASN A 35 9.648 -3.518 1.679 1.00 0.00 O ATOM 499 CB ASN A 35 7.892 -3.251 4.105 1.00 0.00 C ATOM 500 CG ASN A 35 8.275 -3.124 5.567 1.00 0.00 C ATOM 501 OD1 ASN A 35 7.597 -2.448 6.341 1.00 0.00 O ATOM 502 ND2 ASN A 35 9.366 -3.776 5.951 1.00 0.00 N ATOM 0 H ASN A 35 6.569 -1.267 3.151 1.00 0.00 H new ATOM 0 HA ASN A 35 9.406 -1.778 3.705 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.806 -3.243 4.015 1.00 0.00 H new ATOM 0 HB3 ASN A 35 8.237 -4.212 3.724 1.00 0.00 H new ATOM 0 HD21 ASN A 35 9.673 -3.729 6.923 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.897 -4.324 5.274 1.00 0.00 H new ATOM 509 N ASN A 36 8.097 -2.114 0.853 1.00 0.00 N ATOM 510 CA ASN A 36 8.301 -2.526 -0.530 1.00 0.00 C ATOM 511 C ASN A 36 9.105 -1.479 -1.296 1.00 0.00 C ATOM 512 O ASN A 36 10.271 -1.697 -1.629 1.00 0.00 O ATOM 513 CB ASN A 36 6.955 -2.756 -1.220 1.00 0.00 C ATOM 514 CG ASN A 36 7.081 -3.625 -2.457 1.00 0.00 C ATOM 515 OD1 ASN A 36 7.926 -4.518 -2.519 1.00 0.00 O ATOM 516 ND2 ASN A 36 6.239 -3.365 -3.450 1.00 0.00 N ATOM 0 H ASN A 36 7.386 -1.393 0.978 1.00 0.00 H new ATOM 0 HA ASN A 36 8.863 -3.460 -0.525 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.265 -3.225 -0.518 1.00 0.00 H new ATOM 0 HB3 ASN A 36 6.523 -1.795 -1.497 1.00 0.00 H new ATOM 0 HD21 ASN A 36 6.277 -3.915 -4.308 1.00 0.00 H new ATOM 0 HD22 ASN A 36 5.554 -2.615 -3.355 1.00 0.00 H new ATOM 523 N CYS A 37 8.475 -0.342 -1.572 1.00 0.00 N ATOM 524 CA CYS A 37 9.130 0.739 -2.298 1.00 0.00 C ATOM 525 C CYS A 37 10.033 1.548 -1.371 1.00 0.00 C ATOM 526 O CYS A 37 10.910 2.283 -1.826 1.00 0.00 O ATOM 527 CB CYS A 37 8.087 1.656 -2.939 1.00 0.00 C ATOM 528 SG CYS A 37 7.137 2.651 -1.745 1.00 0.00 S ATOM 0 H CYS A 37 7.511 -0.146 -1.303 1.00 0.00 H new ATOM 0 HA CYS A 37 9.746 0.296 -3.081 1.00 0.00 H new ATOM 0 HB2 CYS A 37 8.588 2.327 -3.637 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.394 1.049 -3.522 1.00 0.00 H new ATOM 0 HG CYS A 37 6.508 1.862 -0.926 1.00 0.00 H new ATOM 533 N LYS A 38 9.812 1.407 -0.068 1.00 0.00 N ATOM 534 CA LYS A 38 10.606 2.122 0.924 1.00 0.00 C ATOM 535 C LYS A 38 10.438 3.630 0.771 1.00 0.00 C ATOM 536 O LYS A 38 11.414 4.378 0.807 1.00 0.00 O ATOM 537 CB LYS A 38 12.083 1.747 0.793 1.00 0.00 C ATOM 538 CG LYS A 38 12.432 0.415 1.435 1.00 0.00 C ATOM 539 CD LYS A 38 12.192 -0.744 0.482 1.00 0.00 C ATOM 540 CE LYS A 38 13.439 -1.068 -0.326 1.00 0.00 C ATOM 541 NZ LYS A 38 13.103 -1.618 -1.668 1.00 0.00 N ATOM 0 H LYS A 38 9.089 0.804 0.325 1.00 0.00 H new ATOM 0 HA LYS A 38 10.251 1.833 1.913 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.348 1.712 -0.264 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.690 2.530 1.248 1.00 0.00 H new ATOM 0 HG2 LYS A 38 13.477 0.422 1.744 1.00 0.00 H new ATOM 0 HG3 LYS A 38 11.834 0.276 2.336 1.00 0.00 H new ATOM 0 HD2 LYS A 38 11.885 -1.624 1.047 1.00 0.00 H new ATOM 0 HD3 LYS A 38 11.373 -0.497 -0.194 1.00 0.00 H new ATOM 0 HE2 LYS A 38 14.040 -0.166 -0.443 1.00 0.00 H new ATOM 0 HE3 LYS A 38 14.048 -1.789 0.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 13.534 -2.558 -1.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 12.070 -1.698 -1.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 13.469 -0.982 -2.405 1.00 0.00 H new ATOM 555 N GLN A 39 9.195 4.069 0.602 1.00 0.00 N ATOM 556 CA GLN A 39 8.900 5.488 0.444 1.00 0.00 C ATOM 557 C GLN A 39 8.741 6.165 1.801 1.00 0.00 C ATOM 558 O GLN A 39 7.868 5.801 2.590 1.00 0.00 O ATOM 559 CB GLN A 39 7.630 5.678 -0.386 1.00 0.00 C ATOM 560 CG GLN A 39 7.337 7.130 -0.727 1.00 0.00 C ATOM 561 CD GLN A 39 6.094 7.290 -1.580 1.00 0.00 C ATOM 562 OE1 GLN A 39 5.200 6.445 -1.559 1.00 0.00 O ATOM 563 NE2 GLN A 39 6.032 8.380 -2.337 1.00 0.00 N ATOM 0 H GLN A 39 8.376 3.462 0.571 1.00 0.00 H new ATOM 0 HA GLN A 39 9.738 5.951 -0.077 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.722 5.108 -1.310 1.00 0.00 H new ATOM 0 HB3 GLN A 39 6.783 5.264 0.161 1.00 0.00 H new ATOM 0 HG2 GLN A 39 7.216 7.698 0.195 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.191 7.555 -1.254 1.00 0.00 H new ATOM 0 HE21 GLN A 39 6.797 9.055 -2.323 1.00 0.00 H new ATOM 0 HE22 GLN A 39 5.220 8.542 -2.932 1.00 0.00 H new ATOM 572 N PHE A 40 9.590 7.151 2.068 1.00 0.00 N ATOM 573 CA PHE A 40 9.545 7.879 3.332 1.00 0.00 C ATOM 574 C PHE A 40 9.948 9.337 3.134 1.00 0.00 C ATOM 575 O PHE A 40 11.034 9.647 2.645 1.00 0.00 O ATOM 576 CB PHE A 40 10.466 7.218 4.359 1.00 0.00 C ATOM 577 CG PHE A 40 9.977 7.346 5.773 1.00 0.00 C ATOM 578 CD1 PHE A 40 8.676 7.003 6.104 1.00 0.00 C ATOM 579 CD2 PHE A 40 10.818 7.810 6.771 1.00 0.00 C ATOM 580 CE1 PHE A 40 8.223 7.119 7.405 1.00 0.00 C ATOM 581 CE2 PHE A 40 10.371 7.928 8.074 1.00 0.00 C ATOM 582 CZ PHE A 40 9.072 7.584 8.390 1.00 0.00 C ATOM 0 H PHE A 40 10.318 7.465 1.426 1.00 0.00 H new ATOM 0 HA PHE A 40 8.520 7.851 3.703 1.00 0.00 H new ATOM 0 HB2 PHE A 40 10.571 6.161 4.114 1.00 0.00 H new ATOM 0 HB3 PHE A 40 11.458 7.663 4.285 1.00 0.00 H new ATOM 0 HD1 PHE A 40 8.008 6.641 5.337 1.00 0.00 H new ATOM 0 HD2 PHE A 40 11.834 8.083 6.529 1.00 0.00 H new ATOM 0 HE1 PHE A 40 7.207 6.847 7.651 1.00 0.00 H new ATOM 0 HE2 PHE A 40 11.037 8.289 8.844 1.00 0.00 H new ATOM 0 HZ PHE A 40 8.720 7.678 9.407 1.00 0.00 H new ATOM 592 N PRO A 41 9.052 10.256 3.523 1.00 0.00 N ATOM 593 CA PRO A 41 7.755 9.900 4.107 1.00 0.00 C ATOM 594 C PRO A 41 6.813 9.271 3.085 1.00 0.00 C ATOM 595 O PRO A 41 7.030 9.380 1.878 1.00 0.00 O ATOM 596 CB PRO A 41 7.202 11.243 4.589 1.00 0.00 C ATOM 597 CG PRO A 41 7.866 12.258 3.725 1.00 0.00 C ATOM 598 CD PRO A 41 9.235 11.714 3.424 1.00 0.00 C ATOM 0 HA PRO A 41 7.854 9.156 4.898 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.118 11.284 4.487 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.429 11.410 5.642 1.00 0.00 H new ATOM 0 HG2 PRO A 41 7.300 12.420 2.808 1.00 0.00 H new ATOM 0 HG3 PRO A 41 7.931 13.220 4.233 1.00 0.00 H new ATOM 0 HD2 PRO A 41 9.576 12.010 2.432 1.00 0.00 H new ATOM 0 HD3 PRO A 41 9.977 12.075 4.137 1.00 0.00 H new ATOM 606 N ILE A 42 5.768 8.614 3.577 1.00 0.00 N ATOM 607 CA ILE A 42 4.793 7.970 2.706 1.00 0.00 C ATOM 608 C ILE A 42 3.675 8.935 2.324 1.00 0.00 C ATOM 609 O ILE A 42 2.838 9.290 3.154 1.00 0.00 O ATOM 610 CB ILE A 42 4.176 6.727 3.374 1.00 0.00 C ATOM 611 CG1 ILE A 42 5.205 5.596 3.445 1.00 0.00 C ATOM 612 CG2 ILE A 42 2.938 6.276 2.614 1.00 0.00 C ATOM 613 CD1 ILE A 42 4.659 4.319 4.044 1.00 0.00 C ATOM 0 H ILE A 42 5.575 8.514 4.574 1.00 0.00 H new ATOM 0 HA ILE A 42 5.328 7.662 1.807 1.00 0.00 H new ATOM 0 HB ILE A 42 3.879 6.988 4.390 1.00 0.00 H new ATOM 0 HG12 ILE A 42 5.574 5.388 2.441 1.00 0.00 H new ATOM 0 HG13 ILE A 42 6.059 5.929 4.036 1.00 0.00 H new ATOM 0 HG21 ILE A 42 2.514 5.397 3.099 1.00 0.00 H new ATOM 0 HG22 ILE A 42 2.201 7.079 2.610 1.00 0.00 H new ATOM 0 HG23 ILE A 42 3.211 6.029 1.588 1.00 0.00 H new ATOM 0 HD11 ILE A 42 5.443 3.562 4.063 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.316 4.512 5.061 1.00 0.00 H new ATOM 0 HD13 ILE A 42 3.824 3.962 3.441 1.00 0.00 H new ATOM 625 N GLU A 43 3.667 9.353 1.063 1.00 0.00 N ATOM 626 CA GLU A 43 2.651 10.276 0.571 1.00 0.00 C ATOM 627 C GLU A 43 1.251 9.703 0.776 1.00 0.00 C ATOM 628 O GLU A 43 0.406 10.318 1.425 1.00 0.00 O ATOM 629 CB GLU A 43 2.879 10.577 -0.912 1.00 0.00 C ATOM 630 CG GLU A 43 4.247 11.167 -1.210 1.00 0.00 C ATOM 631 CD GLU A 43 4.358 12.621 -0.793 1.00 0.00 C ATOM 632 OE1 GLU A 43 3.582 13.449 -1.312 1.00 0.00 O ATOM 633 OE2 GLU A 43 5.223 12.930 0.054 1.00 0.00 O ATOM 0 H GLU A 43 4.352 9.068 0.363 1.00 0.00 H new ATOM 0 HA GLU A 43 2.732 11.203 1.139 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.757 9.657 -1.484 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.111 11.270 -1.256 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.010 10.585 -0.693 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.451 11.082 -2.277 1.00 0.00 H new ATOM 640 N GLY A 44 1.014 8.521 0.216 1.00 0.00 N ATOM 641 CA GLY A 44 -0.284 7.885 0.347 1.00 0.00 C ATOM 642 C GLY A 44 -0.588 7.477 1.775 1.00 0.00 C ATOM 643 O GLY A 44 0.134 7.846 2.701 1.00 0.00 O ATOM 0 H GLY A 44 1.697 7.992 -0.326 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -1.057 8.568 -0.005 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.320 7.005 -0.295 1.00 0.00 H new ATOM 647 N LYS A 45 -1.661 6.714 1.955 1.00 0.00 N ATOM 648 CA LYS A 45 -2.060 6.255 3.280 1.00 0.00 C ATOM 649 C LYS A 45 -1.009 5.322 3.872 1.00 0.00 C ATOM 650 O LYS A 45 -0.027 4.978 3.212 1.00 0.00 O ATOM 651 CB LYS A 45 -3.411 5.538 3.208 1.00 0.00 C ATOM 652 CG LYS A 45 -4.600 6.462 3.403 1.00 0.00 C ATOM 653 CD LYS A 45 -4.853 6.744 4.874 1.00 0.00 C ATOM 654 CE LYS A 45 -5.530 8.091 5.076 1.00 0.00 C ATOM 655 NZ LYS A 45 -4.648 9.221 4.672 1.00 0.00 N ATOM 0 H LYS A 45 -2.270 6.400 1.199 1.00 0.00 H new ATOM 0 HA LYS A 45 -2.152 7.127 3.927 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.500 5.044 2.240 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -3.440 4.757 3.968 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -4.423 7.400 2.877 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -5.488 6.011 2.960 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -5.477 5.955 5.294 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -3.908 6.726 5.417 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -6.452 8.125 4.496 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -5.808 8.204 6.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -4.927 10.081 5.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -3.660 8.988 4.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -4.740 9.385 3.649 1.00 0.00 H new ATOM 669 N CYS A 46 -1.221 4.915 5.119 1.00 0.00 N ATOM 670 CA CYS A 46 -0.291 4.020 5.800 1.00 0.00 C ATOM 671 C CYS A 46 -0.923 2.652 6.030 1.00 0.00 C ATOM 672 O CYS A 46 -1.865 2.515 6.811 1.00 0.00 O ATOM 673 CB CYS A 46 0.146 4.625 7.134 1.00 0.00 C ATOM 674 SG CYS A 46 1.609 5.681 7.023 1.00 0.00 S ATOM 0 H CYS A 46 -2.028 5.190 5.679 1.00 0.00 H new ATOM 0 HA CYS A 46 0.585 3.892 5.163 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -0.679 5.208 7.544 1.00 0.00 H new ATOM 0 HB3 CYS A 46 0.347 3.818 7.838 1.00 0.00 H new ATOM 0 HG CYS A 46 1.898 6.147 8.202 1.00 0.00 H new ATOM 680 N TYR A 47 -0.400 1.641 5.345 1.00 0.00 N ATOM 681 CA TYR A 47 -0.916 0.284 5.471 1.00 0.00 C ATOM 682 C TYR A 47 0.016 -0.576 6.320 1.00 0.00 C ATOM 683 O TYR A 47 1.213 -0.305 6.420 1.00 0.00 O ATOM 684 CB TYR A 47 -1.093 -0.348 4.089 1.00 0.00 C ATOM 685 CG TYR A 47 -2.290 0.179 3.332 1.00 0.00 C ATOM 686 CD1 TYR A 47 -2.448 1.540 3.101 1.00 0.00 C ATOM 687 CD2 TYR A 47 -3.264 -0.685 2.845 1.00 0.00 C ATOM 688 CE1 TYR A 47 -3.541 2.025 2.410 1.00 0.00 C ATOM 689 CE2 TYR A 47 -4.359 -0.209 2.151 1.00 0.00 C ATOM 690 CZ TYR A 47 -4.493 1.147 1.937 1.00 0.00 C ATOM 691 OH TYR A 47 -5.583 1.627 1.246 1.00 0.00 O ATOM 0 H TYR A 47 0.381 1.736 4.696 1.00 0.00 H new ATOM 0 HA TYR A 47 -1.886 0.336 5.966 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -0.194 -0.170 3.499 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -1.192 -1.428 4.202 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -1.703 2.231 3.468 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -3.163 -1.747 3.012 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -3.649 3.086 2.241 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.106 -0.894 1.778 1.00 0.00 H new ATOM 0 HH TYR A 47 -5.416 2.554 0.974 1.00 0.00 H new ATOM 701 N LYS A 48 -0.542 -1.615 6.932 1.00 0.00 N ATOM 702 CA LYS A 48 0.236 -2.518 7.772 1.00 0.00 C ATOM 703 C LYS A 48 -0.318 -3.938 7.703 1.00 0.00 C ATOM 704 O LYS A 48 -1.531 -4.145 7.742 1.00 0.00 O ATOM 705 CB LYS A 48 0.234 -2.028 9.221 1.00 0.00 C ATOM 706 CG LYS A 48 1.161 -2.815 10.131 1.00 0.00 C ATOM 707 CD LYS A 48 1.295 -2.157 11.494 1.00 0.00 C ATOM 708 CE LYS A 48 0.221 -2.643 12.456 1.00 0.00 C ATOM 709 NZ LYS A 48 0.569 -3.960 13.057 1.00 0.00 N ATOM 0 H LYS A 48 -1.531 -1.853 6.862 1.00 0.00 H new ATOM 0 HA LYS A 48 1.261 -2.528 7.400 1.00 0.00 H new ATOM 0 HB2 LYS A 48 0.525 -0.978 9.241 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -0.781 -2.085 9.614 1.00 0.00 H new ATOM 0 HG2 LYS A 48 0.780 -3.829 10.251 1.00 0.00 H new ATOM 0 HG3 LYS A 48 2.144 -2.897 9.667 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.280 -2.372 11.908 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.225 -1.075 11.385 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.084 -1.907 13.248 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -0.729 -2.724 11.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.188 -4.256 13.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 0.675 -4.668 12.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 1.463 -3.877 13.582 1.00 0.00 H new ATOM 723 N CYS A 49 0.579 -4.913 7.602 1.00 0.00 N ATOM 724 CA CYS A 49 0.181 -6.314 7.529 1.00 0.00 C ATOM 725 C CYS A 49 -0.086 -6.877 8.922 1.00 0.00 C ATOM 726 O CYS A 49 0.746 -6.759 9.823 1.00 0.00 O ATOM 727 CB CYS A 49 1.266 -7.139 6.834 1.00 0.00 C ATOM 728 SG CYS A 49 0.762 -8.842 6.432 1.00 0.00 S ATOM 0 H CYS A 49 1.587 -4.759 7.569 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.740 -6.374 6.949 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.560 -6.632 5.915 1.00 0.00 H new ATOM 0 HB3 CYS A 49 2.147 -7.174 7.475 1.00 0.00 H new ATOM 0 HG CYS A 49 1.320 -9.208 5.316 1.00 0.00 H new ATOM 733 N THR A 50 -1.254 -7.489 9.093 1.00 0.00 N ATOM 734 CA THR A 50 -1.633 -8.069 10.376 1.00 0.00 C ATOM 735 C THR A 50 -1.177 -9.520 10.478 1.00 0.00 C ATOM 736 O THR A 50 -1.384 -10.174 11.500 1.00 0.00 O ATOM 737 CB THR A 50 -3.156 -8.004 10.594 1.00 0.00 C ATOM 738 OG1 THR A 50 -3.817 -8.910 9.704 1.00 0.00 O ATOM 739 CG2 THR A 50 -3.676 -6.592 10.367 1.00 0.00 C ATOM 0 H THR A 50 -1.954 -7.596 8.359 1.00 0.00 H new ATOM 0 HA THR A 50 -1.138 -7.480 11.148 1.00 0.00 H new ATOM 0 HB THR A 50 -3.366 -8.290 11.625 1.00 0.00 H new ATOM 0 HG1 THR A 50 -3.522 -8.739 8.785 1.00 0.00 H new ATOM 0 HG21 THR A 50 -4.754 -6.571 10.527 1.00 0.00 H new ATOM 0 HG22 THR A 50 -3.192 -5.909 11.066 1.00 0.00 H new ATOM 0 HG23 THR A 50 -3.455 -6.283 9.346 1.00 0.00 H new ATOM 747 N GLU A 51 -0.555 -10.017 9.414 1.00 0.00 N ATOM 748 CA GLU A 51 -0.071 -11.392 9.386 1.00 0.00 C ATOM 749 C GLU A 51 1.454 -11.432 9.406 1.00 0.00 C ATOM 750 O GLU A 51 2.055 -12.432 9.799 1.00 0.00 O ATOM 751 CB GLU A 51 -0.595 -12.116 8.143 1.00 0.00 C ATOM 752 CG GLU A 51 -2.111 -12.195 8.079 1.00 0.00 C ATOM 753 CD GLU A 51 -2.600 -13.440 7.365 1.00 0.00 C ATOM 754 OE1 GLU A 51 -2.553 -14.529 7.973 1.00 0.00 O ATOM 755 OE2 GLU A 51 -3.030 -13.325 6.198 1.00 0.00 O ATOM 0 H GLU A 51 -0.374 -9.488 8.561 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.443 -11.899 10.276 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -0.228 -11.604 7.253 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -0.186 -13.126 8.121 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -2.515 -12.179 9.091 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -2.496 -11.313 7.568 1.00 0.00 H new ATOM 762 N CYS A 52 2.075 -10.338 8.978 1.00 0.00 N ATOM 763 CA CYS A 52 3.529 -10.246 8.945 1.00 0.00 C ATOM 764 C CYS A 52 4.051 -9.444 10.133 1.00 0.00 C ATOM 765 O CYS A 52 3.287 -9.060 11.019 1.00 0.00 O ATOM 766 CB CYS A 52 3.991 -9.599 7.637 1.00 0.00 C ATOM 767 SG CYS A 52 4.100 -10.755 6.234 1.00 0.00 S ATOM 0 H CYS A 52 1.593 -9.502 8.649 1.00 0.00 H new ATOM 0 HA CYS A 52 3.933 -11.257 9.006 1.00 0.00 H new ATOM 0 HB2 CYS A 52 3.302 -8.795 7.379 1.00 0.00 H new ATOM 0 HB3 CYS A 52 4.968 -9.143 7.795 1.00 0.00 H new ATOM 0 HG CYS A 52 3.589 -10.201 5.175 1.00 0.00 H new ATOM 772 N ILE A 53 5.356 -9.195 10.145 1.00 0.00 N ATOM 773 CA ILE A 53 5.979 -8.438 11.224 1.00 0.00 C ATOM 774 C ILE A 53 6.634 -7.167 10.696 1.00 0.00 C ATOM 775 O ILE A 53 7.213 -7.160 9.610 1.00 0.00 O ATOM 776 CB ILE A 53 7.038 -9.279 11.963 1.00 0.00 C ATOM 777 CG1 ILE A 53 6.373 -10.445 12.696 1.00 0.00 C ATOM 778 CG2 ILE A 53 7.819 -8.409 12.937 1.00 0.00 C ATOM 779 CD1 ILE A 53 7.356 -11.357 13.397 1.00 0.00 C ATOM 0 H ILE A 53 6.002 -9.506 9.420 1.00 0.00 H new ATOM 0 HA ILE A 53 5.186 -8.172 11.922 1.00 0.00 H new ATOM 0 HB ILE A 53 7.735 -9.686 11.230 1.00 0.00 H new ATOM 0 HG12 ILE A 53 5.670 -10.049 13.429 1.00 0.00 H new ATOM 0 HG13 ILE A 53 5.793 -11.029 11.982 1.00 0.00 H new ATOM 0 HG21 ILE A 53 8.563 -9.017 13.452 1.00 0.00 H new ATOM 0 HG22 ILE A 53 8.319 -7.609 12.390 1.00 0.00 H new ATOM 0 HG23 ILE A 53 7.135 -7.977 13.668 1.00 0.00 H new ATOM 0 HD11 ILE A 53 6.815 -12.161 13.895 1.00 0.00 H new ATOM 0 HD12 ILE A 53 8.044 -11.782 12.666 1.00 0.00 H new ATOM 0 HD13 ILE A 53 7.919 -10.786 14.136 1.00 0.00 H new ATOM 791 N GLU A 54 6.539 -6.092 11.472 1.00 0.00 N ATOM 792 CA GLU A 54 7.123 -4.814 11.083 1.00 0.00 C ATOM 793 C GLU A 54 6.961 -4.576 9.584 1.00 0.00 C ATOM 794 O GLU A 54 7.867 -4.067 8.924 1.00 0.00 O ATOM 795 CB GLU A 54 8.606 -4.770 11.459 1.00 0.00 C ATOM 796 CG GLU A 54 9.467 -5.730 10.656 1.00 0.00 C ATOM 797 CD GLU A 54 10.902 -5.775 11.145 1.00 0.00 C ATOM 798 OE1 GLU A 54 11.124 -6.228 12.288 1.00 0.00 O ATOM 799 OE2 GLU A 54 11.801 -5.359 10.386 1.00 0.00 O ATOM 0 H GLU A 54 6.063 -6.081 12.374 1.00 0.00 H new ATOM 0 HA GLU A 54 6.596 -4.025 11.619 1.00 0.00 H new ATOM 0 HB2 GLU A 54 8.978 -3.755 11.316 1.00 0.00 H new ATOM 0 HB3 GLU A 54 8.710 -5.002 12.519 1.00 0.00 H new ATOM 0 HG2 GLU A 54 9.037 -6.730 10.710 1.00 0.00 H new ATOM 0 HG3 GLU A 54 9.454 -5.434 9.607 1.00 0.00 H new ATOM 806 N TYR A 55 5.801 -4.949 9.054 1.00 0.00 N ATOM 807 CA TYR A 55 5.521 -4.780 7.633 1.00 0.00 C ATOM 808 C TYR A 55 4.483 -3.684 7.410 1.00 0.00 C ATOM 809 O TYR A 55 3.416 -3.688 8.025 1.00 0.00 O ATOM 810 CB TYR A 55 5.027 -6.096 7.029 1.00 0.00 C ATOM 811 CG TYR A 55 5.323 -6.232 5.553 1.00 0.00 C ATOM 812 CD1 TYR A 55 4.447 -5.729 4.599 1.00 0.00 C ATOM 813 CD2 TYR A 55 6.479 -6.865 5.112 1.00 0.00 C ATOM 814 CE1 TYR A 55 4.713 -5.853 3.249 1.00 0.00 C ATOM 815 CE2 TYR A 55 6.754 -6.992 3.764 1.00 0.00 C ATOM 816 CZ TYR A 55 5.867 -6.484 2.836 1.00 0.00 C ATOM 817 OH TYR A 55 6.137 -6.608 1.493 1.00 0.00 O ATOM 0 H TYR A 55 5.040 -5.370 9.587 1.00 0.00 H new ATOM 0 HA TYR A 55 6.447 -4.486 7.138 1.00 0.00 H new ATOM 0 HB2 TYR A 55 5.489 -6.927 7.562 1.00 0.00 H new ATOM 0 HB3 TYR A 55 3.951 -6.176 7.184 1.00 0.00 H new ATOM 0 HD1 TYR A 55 3.543 -5.233 4.918 1.00 0.00 H new ATOM 0 HD2 TYR A 55 7.174 -7.264 5.835 1.00 0.00 H new ATOM 0 HE1 TYR A 55 4.020 -5.458 2.521 1.00 0.00 H new ATOM 0 HE2 TYR A 55 7.658 -7.486 3.438 1.00 0.00 H new ATOM 0 HH TYR A 55 6.989 -7.077 1.373 1.00 0.00 H new ATOM 827 N HIS A 56 4.804 -2.746 6.525 1.00 0.00 N ATOM 828 CA HIS A 56 3.900 -1.643 6.218 1.00 0.00 C ATOM 829 C HIS A 56 4.032 -1.223 4.757 1.00 0.00 C ATOM 830 O HIS A 56 5.140 -1.022 4.256 1.00 0.00 O ATOM 831 CB HIS A 56 4.187 -0.451 7.132 1.00 0.00 C ATOM 832 CG HIS A 56 4.504 -0.841 8.542 1.00 0.00 C ATOM 833 ND1 HIS A 56 5.648 -1.525 8.895 1.00 0.00 N ATOM 834 CD2 HIS A 56 3.820 -0.637 9.692 1.00 0.00 C ATOM 835 CE1 HIS A 56 5.653 -1.727 10.201 1.00 0.00 C ATOM 836 NE2 HIS A 56 4.555 -1.197 10.708 1.00 0.00 N ATOM 0 H HIS A 56 5.683 -2.727 6.008 1.00 0.00 H new ATOM 0 HA HIS A 56 2.879 -1.984 6.389 1.00 0.00 H new ATOM 0 HB2 HIS A 56 5.023 0.116 6.724 1.00 0.00 H new ATOM 0 HB3 HIS A 56 3.322 0.212 7.133 1.00 0.00 H new ATOM 0 HD1 HIS A 56 6.377 -1.828 8.249 1.00 0.00 H new ATOM 0 HD2 HIS A 56 2.872 -0.128 9.792 1.00 0.00 H new ATOM 0 HE1 HIS A 56 6.424 -2.238 10.759 1.00 0.00 H new ATOM 844 N LEU A 57 2.897 -1.091 4.079 1.00 0.00 N ATOM 845 CA LEU A 57 2.886 -0.695 2.675 1.00 0.00 C ATOM 846 C LEU A 57 2.187 0.648 2.494 1.00 0.00 C ATOM 847 O LEU A 57 1.551 1.159 3.416 1.00 0.00 O ATOM 848 CB LEU A 57 2.190 -1.763 1.830 1.00 0.00 C ATOM 849 CG LEU A 57 3.059 -2.941 1.387 1.00 0.00 C ATOM 850 CD1 LEU A 57 2.219 -3.984 0.667 1.00 0.00 C ATOM 851 CD2 LEU A 57 4.195 -2.460 0.496 1.00 0.00 C ATOM 0 H LEU A 57 1.973 -1.252 4.479 1.00 0.00 H new ATOM 0 HA LEU A 57 3.919 -0.594 2.343 1.00 0.00 H new ATOM 0 HB2 LEU A 57 1.346 -2.154 2.398 1.00 0.00 H new ATOM 0 HB3 LEU A 57 1.781 -1.284 0.940 1.00 0.00 H new ATOM 0 HG LEU A 57 3.491 -3.403 2.275 1.00 0.00 H new ATOM 0 HD11 LEU A 57 2.855 -4.814 0.360 1.00 0.00 H new ATOM 0 HD12 LEU A 57 1.442 -4.351 1.337 1.00 0.00 H new ATOM 0 HD13 LEU A 57 1.757 -3.535 -0.213 1.00 0.00 H new ATOM 0 HD21 LEU A 57 4.803 -3.311 0.190 1.00 0.00 H new ATOM 0 HD22 LEU A 57 3.783 -1.972 -0.388 1.00 0.00 H new ATOM 0 HD23 LEU A 57 4.814 -1.751 1.046 1.00 0.00 H new ATOM 863 N CYS A 58 2.309 1.216 1.299 1.00 0.00 N ATOM 864 CA CYS A 58 1.688 2.499 0.994 1.00 0.00 C ATOM 865 C CYS A 58 0.539 2.327 0.005 1.00 0.00 C ATOM 866 O CYS A 58 0.607 1.497 -0.901 1.00 0.00 O ATOM 867 CB CYS A 58 2.725 3.469 0.425 1.00 0.00 C ATOM 868 SG CYS A 58 3.551 2.872 -1.085 1.00 0.00 S ATOM 0 H CYS A 58 2.833 0.807 0.525 1.00 0.00 H new ATOM 0 HA CYS A 58 1.287 2.909 1.921 1.00 0.00 H new ATOM 0 HB2 CYS A 58 2.237 4.419 0.208 1.00 0.00 H new ATOM 0 HB3 CYS A 58 3.480 3.665 1.186 1.00 0.00 H new ATOM 0 HG CYS A 58 4.840 2.950 -0.934 1.00 0.00 H new ATOM 873 N GLN A 59 -0.514 3.117 0.186 1.00 0.00 N ATOM 874 CA GLN A 59 -1.678 3.052 -0.691 1.00 0.00 C ATOM 875 C GLN A 59 -1.266 2.693 -2.115 1.00 0.00 C ATOM 876 O GLN A 59 -1.961 1.944 -2.801 1.00 0.00 O ATOM 877 CB GLN A 59 -2.424 4.387 -0.684 1.00 0.00 C ATOM 878 CG GLN A 59 -3.528 4.472 -1.725 1.00 0.00 C ATOM 879 CD GLN A 59 -4.725 3.609 -1.378 1.00 0.00 C ATOM 880 OE1 GLN A 59 -5.662 4.062 -0.719 1.00 0.00 O ATOM 881 NE2 GLN A 59 -4.701 2.357 -1.820 1.00 0.00 N ATOM 0 H GLN A 59 -0.586 3.809 0.932 1.00 0.00 H new ATOM 0 HA GLN A 59 -2.341 2.272 -0.316 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -2.855 4.548 0.304 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -1.711 5.193 -0.856 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -3.849 5.509 -1.825 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -3.133 4.166 -2.694 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -3.905 2.023 -2.363 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -5.479 1.729 -1.617 1.00 0.00 H new ATOM 890 N GLU A 60 -0.133 3.233 -2.553 1.00 0.00 N ATOM 891 CA GLU A 60 0.369 2.970 -3.896 1.00 0.00 C ATOM 892 C GLU A 60 0.694 1.490 -4.075 1.00 0.00 C ATOM 893 O GLU A 60 0.059 0.795 -4.868 1.00 0.00 O ATOM 894 CB GLU A 60 1.614 3.815 -4.174 1.00 0.00 C ATOM 895 CG GLU A 60 1.750 4.239 -5.626 1.00 0.00 C ATOM 896 CD GLU A 60 1.108 5.585 -5.903 1.00 0.00 C ATOM 897 OE1 GLU A 60 -0.080 5.757 -5.558 1.00 0.00 O ATOM 898 OE2 GLU A 60 1.793 6.465 -6.465 1.00 0.00 O ATOM 0 H GLU A 60 0.454 3.855 -1.997 1.00 0.00 H new ATOM 0 HA GLU A 60 -0.411 3.241 -4.607 1.00 0.00 H new ATOM 0 HB2 GLU A 60 1.586 4.705 -3.545 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.499 3.248 -3.885 1.00 0.00 H new ATOM 0 HG2 GLU A 60 2.807 4.283 -5.890 1.00 0.00 H new ATOM 0 HG3 GLU A 60 1.293 3.484 -6.266 1.00 0.00 H new ATOM 905 N CYS A 61 1.689 1.015 -3.333 1.00 0.00 N ATOM 906 CA CYS A 61 2.101 -0.381 -3.409 1.00 0.00 C ATOM 907 C CYS A 61 0.901 -1.312 -3.254 1.00 0.00 C ATOM 908 O CYS A 61 0.789 -2.318 -3.954 1.00 0.00 O ATOM 909 CB CYS A 61 3.140 -0.687 -2.329 1.00 0.00 C ATOM 910 SG CYS A 61 4.839 -0.203 -2.773 1.00 0.00 S ATOM 0 H CYS A 61 2.225 1.577 -2.672 1.00 0.00 H new ATOM 0 HA CYS A 61 2.545 -0.550 -4.390 1.00 0.00 H new ATOM 0 HB2 CYS A 61 2.856 -0.173 -1.411 1.00 0.00 H new ATOM 0 HB3 CYS A 61 3.122 -1.756 -2.115 1.00 0.00 H new ATOM 0 HG CYS A 61 5.495 0.114 -1.696 1.00 0.00 H new ATOM 915 N PHE A 62 0.008 -0.967 -2.333 1.00 0.00 N ATOM 916 CA PHE A 62 -1.184 -1.771 -2.086 1.00 0.00 C ATOM 917 C PHE A 62 -1.913 -2.079 -3.390 1.00 0.00 C ATOM 918 O PHE A 62 -2.420 -3.184 -3.585 1.00 0.00 O ATOM 919 CB PHE A 62 -2.124 -1.045 -1.121 1.00 0.00 C ATOM 920 CG PHE A 62 -3.039 -1.967 -0.368 1.00 0.00 C ATOM 921 CD1 PHE A 62 -2.529 -2.873 0.549 1.00 0.00 C ATOM 922 CD2 PHE A 62 -4.408 -1.929 -0.576 1.00 0.00 C ATOM 923 CE1 PHE A 62 -3.369 -3.723 1.245 1.00 0.00 C ATOM 924 CE2 PHE A 62 -5.252 -2.776 0.117 1.00 0.00 C ATOM 925 CZ PHE A 62 -4.731 -3.675 1.028 1.00 0.00 C ATOM 0 H PHE A 62 0.086 -0.137 -1.745 1.00 0.00 H new ATOM 0 HA PHE A 62 -0.869 -2.713 -1.636 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -1.529 -0.474 -0.408 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -2.724 -0.328 -1.681 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -1.464 -2.915 0.722 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -4.821 -1.229 -1.288 1.00 0.00 H new ATOM 0 HE1 PHE A 62 -2.960 -4.424 1.958 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -6.318 -2.735 -0.053 1.00 0.00 H new ATOM 0 HZ PHE A 62 -5.389 -4.339 1.569 1.00 0.00 H new ATOM 935 N ASP A 63 -1.962 -1.094 -4.280 1.00 0.00 N ATOM 936 CA ASP A 63 -2.629 -1.258 -5.566 1.00 0.00 C ATOM 937 C ASP A 63 -1.988 -2.385 -6.371 1.00 0.00 C ATOM 938 O ASP A 63 -2.645 -3.027 -7.189 1.00 0.00 O ATOM 939 CB ASP A 63 -2.576 0.047 -6.362 1.00 0.00 C ATOM 940 CG ASP A 63 -3.012 -0.135 -7.803 1.00 0.00 C ATOM 941 OD1 ASP A 63 -4.059 -0.776 -8.030 1.00 0.00 O ATOM 942 OD2 ASP A 63 -2.305 0.364 -8.703 1.00 0.00 O ATOM 0 H ASP A 63 -1.548 -0.173 -4.134 1.00 0.00 H new ATOM 0 HA ASP A 63 -3.671 -1.517 -5.377 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -3.216 0.788 -5.883 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -1.560 0.442 -6.340 1.00 0.00 H new ATOM 947 N SER A 64 -0.702 -2.618 -6.132 1.00 0.00 N ATOM 948 CA SER A 64 0.030 -3.663 -6.838 1.00 0.00 C ATOM 949 C SER A 64 -0.678 -5.008 -6.700 1.00 0.00 C ATOM 950 O SER A 64 -0.552 -5.880 -7.561 1.00 0.00 O ATOM 951 CB SER A 64 1.458 -3.769 -6.299 1.00 0.00 C ATOM 952 OG SER A 64 2.156 -2.547 -6.463 1.00 0.00 O ATOM 0 H SER A 64 -0.145 -2.097 -5.455 1.00 0.00 H new ATOM 0 HA SER A 64 0.067 -3.396 -7.894 1.00 0.00 H new ATOM 0 HB2 SER A 64 1.433 -4.038 -5.243 1.00 0.00 H new ATOM 0 HB3 SER A 64 1.988 -4.567 -6.819 1.00 0.00 H new ATOM 0 HG SER A 64 1.874 -1.914 -5.770 1.00 0.00 H new ATOM 958 N TYR A 65 -1.423 -5.169 -5.612 1.00 0.00 N ATOM 959 CA TYR A 65 -2.150 -6.407 -5.360 1.00 0.00 C ATOM 960 C TYR A 65 -1.194 -7.594 -5.285 1.00 0.00 C ATOM 961 O TYR A 65 -1.362 -8.587 -5.994 1.00 0.00 O ATOM 962 CB TYR A 65 -3.190 -6.645 -6.455 1.00 0.00 C ATOM 963 CG TYR A 65 -4.515 -5.965 -6.190 1.00 0.00 C ATOM 964 CD1 TYR A 65 -4.565 -4.654 -5.732 1.00 0.00 C ATOM 965 CD2 TYR A 65 -5.715 -6.633 -6.397 1.00 0.00 C ATOM 966 CE1 TYR A 65 -5.772 -4.029 -5.488 1.00 0.00 C ATOM 967 CE2 TYR A 65 -6.927 -6.015 -6.157 1.00 0.00 C ATOM 968 CZ TYR A 65 -6.950 -4.713 -5.703 1.00 0.00 C ATOM 969 OH TYR A 65 -8.156 -4.095 -5.461 1.00 0.00 O ATOM 0 H TYR A 65 -1.539 -4.457 -4.891 1.00 0.00 H new ATOM 0 HA TYR A 65 -2.658 -6.311 -4.401 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -2.792 -6.289 -7.406 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -3.356 -7.717 -6.560 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -3.644 -4.115 -5.564 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -5.700 -7.653 -6.752 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -5.793 -3.010 -5.131 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -7.851 -6.548 -6.324 1.00 0.00 H new ATOM 0 HH TYR A 65 -8.888 -4.715 -5.664 1.00 0.00 H new ATOM 979 N CYS A 66 -0.192 -7.484 -4.420 1.00 0.00 N ATOM 980 CA CYS A 66 0.793 -8.547 -4.250 1.00 0.00 C ATOM 981 C CYS A 66 0.771 -9.086 -2.824 1.00 0.00 C ATOM 982 O CYS A 66 0.752 -10.298 -2.607 1.00 0.00 O ATOM 983 CB CYS A 66 2.192 -8.034 -4.593 1.00 0.00 C ATOM 984 SG CYS A 66 3.406 -9.342 -4.886 1.00 0.00 S ATOM 0 H CYS A 66 -0.040 -6.669 -3.825 1.00 0.00 H new ATOM 0 HA CYS A 66 0.535 -9.359 -4.930 1.00 0.00 H new ATOM 0 HB2 CYS A 66 2.129 -7.406 -5.481 1.00 0.00 H new ATOM 0 HB3 CYS A 66 2.545 -7.401 -3.779 1.00 0.00 H new ATOM 0 HG CYS A 66 4.557 -8.810 -5.171 1.00 0.00 H new ATOM 990 N HIS A 67 0.775 -8.178 -1.853 1.00 0.00 N ATOM 991 CA HIS A 67 0.756 -8.562 -0.446 1.00 0.00 C ATOM 992 C HIS A 67 -0.676 -8.710 0.058 1.00 0.00 C ATOM 993 O HIS A 67 -0.912 -9.248 1.141 1.00 0.00 O ATOM 994 CB HIS A 67 1.501 -7.527 0.397 1.00 0.00 C ATOM 995 CG HIS A 67 2.163 -8.106 1.609 1.00 0.00 C ATOM 996 ND1 HIS A 67 3.471 -7.836 1.953 1.00 0.00 N ATOM 997 CD2 HIS A 67 1.690 -8.944 2.561 1.00 0.00 C ATOM 998 CE1 HIS A 67 3.774 -8.485 3.064 1.00 0.00 C ATOM 999 NE2 HIS A 67 2.710 -9.164 3.454 1.00 0.00 N ATOM 0 H HIS A 67 0.791 -7.171 -2.015 1.00 0.00 H new ATOM 0 HA HIS A 67 1.257 -9.525 -0.351 1.00 0.00 H new ATOM 0 HB2 HIS A 67 2.256 -7.042 -0.222 1.00 0.00 H new ATOM 0 HB3 HIS A 67 0.800 -6.753 0.711 1.00 0.00 H new ATOM 0 HD1 HIS A 67 4.105 -7.230 1.432 1.00 0.00 H new ATOM 0 HD2 HIS A 67 0.695 -9.362 2.609 1.00 0.00 H new ATOM 0 HE1 HIS A 67 4.729 -8.464 3.567 1.00 0.00 H new ATOM 1007 N LEU A 68 -1.629 -8.231 -0.734 1.00 0.00 N ATOM 1008 CA LEU A 68 -3.039 -8.309 -0.368 1.00 0.00 C ATOM 1009 C LEU A 68 -3.373 -9.675 0.223 1.00 0.00 C ATOM 1010 O LEU A 68 -4.272 -9.800 1.055 1.00 0.00 O ATOM 1011 CB LEU A 68 -3.919 -8.040 -1.590 1.00 0.00 C ATOM 1012 CG LEU A 68 -4.357 -6.590 -1.795 1.00 0.00 C ATOM 1013 CD1 LEU A 68 -3.161 -5.714 -2.136 1.00 0.00 C ATOM 1014 CD2 LEU A 68 -5.414 -6.501 -2.887 1.00 0.00 C ATOM 0 H LEU A 68 -1.451 -7.785 -1.634 1.00 0.00 H new ATOM 0 HA LEU A 68 -3.236 -7.549 0.388 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -3.380 -8.365 -2.480 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -4.812 -8.661 -1.514 1.00 0.00 H new ATOM 0 HG LEU A 68 -4.793 -6.228 -0.864 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -3.492 -4.685 -2.278 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -2.438 -5.753 -1.322 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -2.695 -6.075 -3.053 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -5.714 -5.461 -3.019 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -5.004 -6.882 -3.822 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -6.282 -7.096 -2.602 1.00 0.00 H new ATOM 1026 N SER A 69 -2.642 -10.697 -0.211 1.00 0.00 N ATOM 1027 CA SER A 69 -2.862 -12.054 0.274 1.00 0.00 C ATOM 1028 C SER A 69 -3.070 -12.064 1.785 1.00 0.00 C ATOM 1029 O SER A 69 -3.805 -12.897 2.317 1.00 0.00 O ATOM 1030 CB SER A 69 -1.676 -12.948 -0.095 1.00 0.00 C ATOM 1031 OG SER A 69 -1.443 -13.924 0.906 1.00 0.00 O ATOM 0 H SER A 69 -1.893 -10.611 -0.897 1.00 0.00 H new ATOM 0 HA SER A 69 -3.763 -12.442 -0.202 1.00 0.00 H new ATOM 0 HB2 SER A 69 -1.870 -13.439 -1.049 1.00 0.00 H new ATOM 0 HB3 SER A 69 -0.783 -12.337 -0.227 1.00 0.00 H new ATOM 0 HG SER A 69 -0.681 -14.483 0.646 1.00 0.00 H new ATOM 1037 N HIS A 70 -2.417 -11.132 2.473 1.00 0.00 N ATOM 1038 CA HIS A 70 -2.531 -11.032 3.923 1.00 0.00 C ATOM 1039 C HIS A 70 -3.476 -9.902 4.318 1.00 0.00 C ATOM 1040 O HIS A 70 -3.639 -8.928 3.581 1.00 0.00 O ATOM 1041 CB HIS A 70 -1.154 -10.804 4.549 1.00 0.00 C ATOM 1042 CG HIS A 70 -0.260 -12.003 4.485 1.00 0.00 C ATOM 1043 ND1 HIS A 70 1.042 -11.997 4.937 1.00 0.00 N ATOM 1044 CD2 HIS A 70 -0.489 -13.254 4.019 1.00 0.00 C ATOM 1045 CE1 HIS A 70 1.577 -13.190 4.751 1.00 0.00 C ATOM 1046 NE2 HIS A 70 0.669 -13.972 4.195 1.00 0.00 N ATOM 0 H HIS A 70 -1.804 -10.436 2.049 1.00 0.00 H new ATOM 0 HA HIS A 70 -2.941 -11.971 4.296 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.667 -9.971 4.042 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -1.282 -10.512 5.591 1.00 0.00 H new ATOM 0 HD1 HIS A 70 1.518 -11.196 5.351 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -1.410 -13.619 3.589 1.00 0.00 H new ATOM 0 HE1 HIS A 70 2.585 -13.477 5.010 1.00 0.00 H new ATOM 1054 N THR A 71 -4.098 -10.037 5.485 1.00 0.00 N ATOM 1055 CA THR A 71 -5.029 -9.029 5.976 1.00 0.00 C ATOM 1056 C THR A 71 -4.293 -7.767 6.411 1.00 0.00 C ATOM 1057 O THR A 71 -3.665 -7.735 7.470 1.00 0.00 O ATOM 1058 CB THR A 71 -5.858 -9.559 7.161 1.00 0.00 C ATOM 1059 OG1 THR A 71 -6.394 -10.849 6.845 1.00 0.00 O ATOM 1060 CG2 THR A 71 -6.991 -8.603 7.500 1.00 0.00 C ATOM 0 H THR A 71 -3.974 -10.835 6.108 1.00 0.00 H new ATOM 0 HA THR A 71 -5.700 -8.790 5.151 1.00 0.00 H new ATOM 0 HB THR A 71 -5.202 -9.640 8.027 1.00 0.00 H new ATOM 0 HG1 THR A 71 -6.918 -11.180 7.604 1.00 0.00 H new ATOM 0 HG21 THR A 71 -7.562 -8.999 8.340 1.00 0.00 H new ATOM 0 HG22 THR A 71 -6.578 -7.630 7.768 1.00 0.00 H new ATOM 0 HG23 THR A 71 -7.646 -8.494 6.635 1.00 0.00 H new ATOM 1068 N PHE A 72 -4.374 -6.727 5.588 1.00 0.00 N ATOM 1069 CA PHE A 72 -3.715 -5.461 5.887 1.00 0.00 C ATOM 1070 C PHE A 72 -4.679 -4.494 6.570 1.00 0.00 C ATOM 1071 O PHE A 72 -5.881 -4.750 6.651 1.00 0.00 O ATOM 1072 CB PHE A 72 -3.166 -4.832 4.606 1.00 0.00 C ATOM 1073 CG PHE A 72 -1.784 -5.301 4.252 1.00 0.00 C ATOM 1074 CD1 PHE A 72 -1.457 -6.646 4.315 1.00 0.00 C ATOM 1075 CD2 PHE A 72 -0.810 -4.397 3.857 1.00 0.00 C ATOM 1076 CE1 PHE A 72 -0.186 -7.081 3.990 1.00 0.00 C ATOM 1077 CE2 PHE A 72 0.462 -4.826 3.530 1.00 0.00 C ATOM 1078 CZ PHE A 72 0.775 -6.170 3.598 1.00 0.00 C ATOM 0 H PHE A 72 -4.890 -6.736 4.708 1.00 0.00 H new ATOM 0 HA PHE A 72 -2.888 -5.663 6.567 1.00 0.00 H new ATOM 0 HB2 PHE A 72 -3.841 -5.060 3.781 1.00 0.00 H new ATOM 0 HB3 PHE A 72 -3.155 -3.748 4.719 1.00 0.00 H new ATOM 0 HD1 PHE A 72 -2.204 -7.363 4.622 1.00 0.00 H new ATOM 0 HD2 PHE A 72 -1.048 -3.345 3.804 1.00 0.00 H new ATOM 0 HE1 PHE A 72 0.055 -8.132 4.043 1.00 0.00 H new ATOM 0 HE2 PHE A 72 1.211 -4.112 3.222 1.00 0.00 H new ATOM 0 HZ PHE A 72 1.769 -6.507 3.345 1.00 0.00 H new ATOM 1088 N THR A 73 -4.142 -3.381 7.060 1.00 0.00 N ATOM 1089 CA THR A 73 -4.952 -2.376 7.737 1.00 0.00 C ATOM 1090 C THR A 73 -4.427 -0.971 7.464 1.00 0.00 C ATOM 1091 O THR A 73 -3.231 -0.709 7.591 1.00 0.00 O ATOM 1092 CB THR A 73 -4.984 -2.612 9.259 1.00 0.00 C ATOM 1093 OG1 THR A 73 -3.674 -2.948 9.731 1.00 0.00 O ATOM 1094 CG2 THR A 73 -5.957 -3.727 9.613 1.00 0.00 C ATOM 0 H THR A 73 -3.150 -3.153 7.001 1.00 0.00 H new ATOM 0 HA THR A 73 -5.963 -2.467 7.341 1.00 0.00 H new ATOM 0 HB THR A 73 -5.318 -1.693 9.740 1.00 0.00 H new ATOM 0 HG1 THR A 73 -3.007 -2.411 9.255 1.00 0.00 H new ATOM 0 HG21 THR A 73 -5.963 -3.876 10.693 1.00 0.00 H new ATOM 0 HG22 THR A 73 -6.958 -3.456 9.279 1.00 0.00 H new ATOM 0 HG23 THR A 73 -5.648 -4.649 9.121 1.00 0.00 H new ATOM 1102 N PHE A 74 -5.329 -0.071 7.087 1.00 0.00 N ATOM 1103 CA PHE A 74 -4.956 1.308 6.795 1.00 0.00 C ATOM 1104 C PHE A 74 -5.406 2.242 7.915 1.00 0.00 C ATOM 1105 O PHE A 74 -6.496 2.088 8.466 1.00 0.00 O ATOM 1106 CB PHE A 74 -5.570 1.755 5.467 1.00 0.00 C ATOM 1107 CG PHE A 74 -6.971 2.279 5.600 1.00 0.00 C ATOM 1108 CD1 PHE A 74 -7.200 3.600 5.950 1.00 0.00 C ATOM 1109 CD2 PHE A 74 -8.059 1.451 5.373 1.00 0.00 C ATOM 1110 CE1 PHE A 74 -8.489 4.084 6.074 1.00 0.00 C ATOM 1111 CE2 PHE A 74 -9.350 1.931 5.495 1.00 0.00 C ATOM 1112 CZ PHE A 74 -9.565 3.249 5.845 1.00 0.00 C ATOM 0 H PHE A 74 -6.323 -0.272 6.977 1.00 0.00 H new ATOM 0 HA PHE A 74 -3.870 1.355 6.720 1.00 0.00 H new ATOM 0 HB2 PHE A 74 -4.941 2.530 5.028 1.00 0.00 H new ATOM 0 HB3 PHE A 74 -5.570 0.913 4.774 1.00 0.00 H new ATOM 0 HD1 PHE A 74 -6.363 4.258 6.128 1.00 0.00 H new ATOM 0 HD2 PHE A 74 -7.897 0.419 5.098 1.00 0.00 H new ATOM 0 HE1 PHE A 74 -8.655 5.115 6.350 1.00 0.00 H new ATOM 0 HE2 PHE A 74 -10.189 1.275 5.317 1.00 0.00 H new ATOM 0 HZ PHE A 74 -10.573 3.626 5.940 1.00 0.00 H new ATOM 1122 N ARG A 75 -4.558 3.211 8.246 1.00 0.00 N ATOM 1123 CA ARG A 75 -4.867 4.169 9.301 1.00 0.00 C ATOM 1124 C ARG A 75 -5.202 5.536 8.713 1.00 0.00 C ATOM 1125 O ARG A 75 -5.193 5.717 7.496 1.00 0.00 O ATOM 1126 CB ARG A 75 -3.687 4.293 10.268 1.00 0.00 C ATOM 1127 CG ARG A 75 -2.538 5.125 9.723 1.00 0.00 C ATOM 1128 CD ARG A 75 -1.813 5.868 10.834 1.00 0.00 C ATOM 1129 NE ARG A 75 -0.647 6.593 10.337 1.00 0.00 N ATOM 1130 CZ ARG A 75 0.125 7.357 11.102 1.00 0.00 C ATOM 1131 NH1 ARG A 75 -0.144 7.494 12.393 1.00 0.00 N ATOM 1132 NH2 ARG A 75 1.169 7.984 10.576 1.00 0.00 N ATOM 0 H ARG A 75 -3.652 3.353 7.799 1.00 0.00 H new ATOM 0 HA ARG A 75 -5.738 3.804 9.845 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -4.037 4.738 11.200 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -3.320 3.296 10.509 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -1.836 4.478 9.198 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -2.919 5.840 8.994 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -2.500 6.568 11.310 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -1.499 5.159 11.600 1.00 0.00 H new ATOM 0 HE ARG A 75 -0.412 6.508 9.348 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -0.945 7.012 12.801 1.00 0.00 H new ATOM 0 HH12 ARG A 75 0.450 8.081 12.978 1.00 0.00 H new ATOM 0 HH21 ARG A 75 1.380 7.880 9.583 1.00 0.00 H new ATOM 0 HH22 ARG A 75 1.761 8.570 11.164 1.00 0.00 H new ATOM 1146 N GLU A 76 -5.498 6.494 9.586 1.00 0.00 N ATOM 1147 CA GLU A 76 -5.838 7.844 9.152 1.00 0.00 C ATOM 1148 C GLU A 76 -4.975 8.879 9.869 1.00 0.00 C ATOM 1149 O GLU A 76 -4.297 8.568 10.848 1.00 0.00 O ATOM 1150 CB GLU A 76 -7.318 8.129 9.411 1.00 0.00 C ATOM 1151 CG GLU A 76 -8.250 7.478 8.403 1.00 0.00 C ATOM 1152 CD GLU A 76 -8.507 8.356 7.194 1.00 0.00 C ATOM 1153 OE1 GLU A 76 -8.480 9.595 7.345 1.00 0.00 O ATOM 1154 OE2 GLU A 76 -8.735 7.804 6.097 1.00 0.00 O ATOM 0 H GLU A 76 -5.509 6.360 10.597 1.00 0.00 H new ATOM 0 HA GLU A 76 -5.645 7.914 8.082 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -7.577 7.780 10.411 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -7.479 9.207 9.398 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -7.820 6.531 8.075 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -9.199 7.247 8.888 1.00 0.00 H new ATOM 1161 N LYS A 77 -5.006 10.111 9.374 1.00 0.00 N ATOM 1162 CA LYS A 77 -4.229 11.194 9.965 1.00 0.00 C ATOM 1163 C LYS A 77 -4.423 11.239 11.478 1.00 0.00 C ATOM 1164 O LYS A 77 -5.360 10.645 12.011 1.00 0.00 O ATOM 1165 CB LYS A 77 -4.633 12.535 9.349 1.00 0.00 C ATOM 1166 CG LYS A 77 -6.114 12.845 9.483 1.00 0.00 C ATOM 1167 CD LYS A 77 -6.496 14.091 8.702 1.00 0.00 C ATOM 1168 CE LYS A 77 -8.006 14.242 8.596 1.00 0.00 C ATOM 1169 NZ LYS A 77 -8.391 15.518 7.932 1.00 0.00 N ATOM 0 H LYS A 77 -5.562 10.385 8.564 1.00 0.00 H new ATOM 0 HA LYS A 77 -3.176 11.008 9.756 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -4.059 13.331 9.824 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -4.364 12.536 8.293 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -6.698 11.997 9.125 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -6.364 12.983 10.535 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -6.075 14.970 9.189 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -6.063 14.042 7.703 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -8.416 13.402 8.035 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -8.446 14.204 9.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -9.428 15.583 7.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -8.021 16.320 8.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -7.993 15.543 6.971 1.00 0.00 H new ATOM 1183 N ARG A 78 -3.532 11.948 12.163 1.00 0.00 N ATOM 1184 CA ARG A 78 -3.606 12.071 13.614 1.00 0.00 C ATOM 1185 C ARG A 78 -5.056 12.173 14.078 1.00 0.00 C ATOM 1186 O ARG A 78 -5.933 12.582 13.318 1.00 0.00 O ATOM 1187 CB ARG A 78 -2.821 13.297 14.084 1.00 0.00 C ATOM 1188 CG ARG A 78 -1.342 13.244 13.736 1.00 0.00 C ATOM 1189 CD ARG A 78 -0.612 12.200 14.566 1.00 0.00 C ATOM 1190 NE ARG A 78 0.832 12.418 14.573 1.00 0.00 N ATOM 1191 CZ ARG A 78 1.445 13.254 15.404 1.00 0.00 C ATOM 1192 NH1 ARG A 78 0.742 13.947 16.290 1.00 0.00 N ATOM 1193 NH2 ARG A 78 2.763 13.399 15.349 1.00 0.00 N ATOM 0 H ARG A 78 -2.751 12.446 11.737 1.00 0.00 H new ATOM 0 HA ARG A 78 -3.165 11.176 14.052 1.00 0.00 H new ATOM 0 HB2 ARG A 78 -3.258 14.191 13.639 1.00 0.00 H new ATOM 0 HB3 ARG A 78 -2.928 13.394 15.164 1.00 0.00 H new ATOM 0 HG2 ARG A 78 -1.224 13.016 12.677 1.00 0.00 H new ATOM 0 HG3 ARG A 78 -0.892 14.223 13.903 1.00 0.00 H new ATOM 0 HD2 ARG A 78 -0.987 12.223 15.589 1.00 0.00 H new ATOM 0 HD3 ARG A 78 -0.827 11.207 14.170 1.00 0.00 H new ATOM 0 HE ARG A 78 1.401 11.900 13.903 1.00 0.00 H new ATOM 0 HH11 ARG A 78 -0.271 13.839 16.334 1.00 0.00 H new ATOM 0 HH12 ARG A 78 1.215 14.588 16.927 1.00 0.00 H new ATOM 0 HH21 ARG A 78 3.306 12.868 14.668 1.00 0.00 H new ATOM 0 HH22 ARG A 78 3.233 14.041 15.987 1.00 0.00 H new ATOM 1207 N ASN A 79 -5.299 11.799 15.330 1.00 0.00 N ATOM 1208 CA ASN A 79 -6.643 11.848 15.895 1.00 0.00 C ATOM 1209 C ASN A 79 -7.566 10.860 15.188 1.00 0.00 C ATOM 1210 O ASN A 79 -8.734 11.157 14.939 1.00 0.00 O ATOM 1211 CB ASN A 79 -7.213 13.264 15.786 1.00 0.00 C ATOM 1212 CG ASN A 79 -8.508 13.426 16.559 1.00 0.00 C ATOM 1213 OD1 ASN A 79 -8.626 12.971 17.696 1.00 0.00 O ATOM 1214 ND2 ASN A 79 -9.486 14.079 15.942 1.00 0.00 N ATOM 0 H ASN A 79 -4.583 11.459 15.972 1.00 0.00 H new ATOM 0 HA ASN A 79 -6.579 11.569 16.947 1.00 0.00 H new ATOM 0 HB2 ASN A 79 -6.479 13.978 16.159 1.00 0.00 H new ATOM 0 HB3 ASN A 79 -7.387 13.503 14.737 1.00 0.00 H new ATOM 0 HD21 ASN A 79 -10.380 14.221 16.412 1.00 0.00 H new ATOM 0 HD22 ASN A 79 -9.343 14.439 14.998 1.00 0.00 H new ATOM 1221 N GLN A 80 -7.033 9.685 14.870 1.00 0.00 N ATOM 1222 CA GLN A 80 -7.810 8.653 14.193 1.00 0.00 C ATOM 1223 C GLN A 80 -7.378 7.262 14.645 1.00 0.00 C ATOM 1224 O GLN A 80 -6.545 7.119 15.540 1.00 0.00 O ATOM 1225 CB GLN A 80 -7.654 8.781 12.677 1.00 0.00 C ATOM 1226 CG GLN A 80 -8.017 10.157 12.142 1.00 0.00 C ATOM 1227 CD GLN A 80 -9.482 10.492 12.337 1.00 0.00 C ATOM 1228 OE1 GLN A 80 -9.825 11.561 12.843 1.00 0.00 O ATOM 1229 NE2 GLN A 80 -10.357 9.577 11.935 1.00 0.00 N ATOM 0 H GLN A 80 -6.067 9.424 15.070 1.00 0.00 H new ATOM 0 HA GLN A 80 -8.859 8.791 14.457 1.00 0.00 H new ATOM 0 HB2 GLN A 80 -6.623 8.555 12.406 1.00 0.00 H new ATOM 0 HB3 GLN A 80 -8.282 8.034 12.191 1.00 0.00 H new ATOM 0 HG2 GLN A 80 -7.407 10.909 12.642 1.00 0.00 H new ATOM 0 HG3 GLN A 80 -7.776 10.205 11.080 1.00 0.00 H new ATOM 0 HE21 GLN A 80 -10.029 8.705 11.521 1.00 0.00 H new ATOM 0 HE22 GLN A 80 -11.357 9.747 12.041 1.00 0.00 H new ATOM 1238 N LYS A 81 -7.949 6.238 14.019 1.00 0.00 N ATOM 1239 CA LYS A 81 -7.623 4.857 14.355 1.00 0.00 C ATOM 1240 C LYS A 81 -7.628 3.978 13.108 1.00 0.00 C ATOM 1241 O LYS A 81 -8.321 4.272 12.134 1.00 0.00 O ATOM 1242 CB LYS A 81 -8.619 4.312 15.381 1.00 0.00 C ATOM 1243 CG LYS A 81 -8.609 5.066 16.699 1.00 0.00 C ATOM 1244 CD LYS A 81 -7.410 4.685 17.551 1.00 0.00 C ATOM 1245 CE LYS A 81 -7.618 5.065 19.009 1.00 0.00 C ATOM 1246 NZ LYS A 81 -6.339 5.059 19.772 1.00 0.00 N ATOM 0 H LYS A 81 -8.640 6.339 13.276 1.00 0.00 H new ATOM 0 HA LYS A 81 -6.622 4.840 14.785 1.00 0.00 H new ATOM 0 HB2 LYS A 81 -9.622 4.352 14.957 1.00 0.00 H new ATOM 0 HB3 LYS A 81 -8.394 3.262 15.571 1.00 0.00 H new ATOM 0 HG2 LYS A 81 -8.593 6.139 16.505 1.00 0.00 H new ATOM 0 HG3 LYS A 81 -9.527 4.855 17.247 1.00 0.00 H new ATOM 0 HD2 LYS A 81 -7.235 3.612 17.475 1.00 0.00 H new ATOM 0 HD3 LYS A 81 -6.518 5.181 17.168 1.00 0.00 H new ATOM 0 HE2 LYS A 81 -8.070 6.055 19.065 1.00 0.00 H new ATOM 0 HE3 LYS A 81 -8.319 4.368 19.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 -6.523 5.323 20.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 -5.920 4.108 19.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 -5.679 5.742 19.349 1.00 0.00 H new ATOM 1260 N TRP A 82 -6.854 2.900 13.147 1.00 0.00 N ATOM 1261 CA TRP A 82 -6.772 1.977 12.021 1.00 0.00 C ATOM 1262 C TRP A 82 -8.161 1.634 11.495 1.00 0.00 C ATOM 1263 O TRP A 82 -9.162 1.827 12.187 1.00 0.00 O ATOM 1264 CB TRP A 82 -6.039 0.700 12.433 1.00 0.00 C ATOM 1265 CG TRP A 82 -4.639 0.946 12.909 1.00 0.00 C ATOM 1266 CD1 TRP A 82 -4.230 1.113 14.201 1.00 0.00 C ATOM 1267 CD2 TRP A 82 -3.465 1.053 12.097 1.00 0.00 C ATOM 1268 NE1 TRP A 82 -2.872 1.319 14.241 1.00 0.00 N ATOM 1269 CE2 TRP A 82 -2.379 1.285 12.964 1.00 0.00 C ATOM 1270 CE3 TRP A 82 -3.224 0.973 10.723 1.00 0.00 C ATOM 1271 CZ2 TRP A 82 -1.075 1.440 12.499 1.00 0.00 C ATOM 1272 CZ3 TRP A 82 -1.930 1.127 10.263 1.00 0.00 C ATOM 1273 CH2 TRP A 82 -0.869 1.357 11.148 1.00 0.00 C ATOM 0 H TRP A 82 -6.274 2.643 13.946 1.00 0.00 H new ATOM 0 HA TRP A 82 -6.213 2.466 11.223 1.00 0.00 H new ATOM 0 HB2 TRP A 82 -6.602 0.205 13.224 1.00 0.00 H new ATOM 0 HB3 TRP A 82 -6.012 0.016 11.585 1.00 0.00 H new ATOM 0 HD1 TRP A 82 -4.878 1.087 15.064 1.00 0.00 H new ATOM 0 HE1 TRP A 82 -2.321 1.472 15.085 1.00 0.00 H new ATOM 0 HE3 TRP A 82 -4.035 0.794 10.032 1.00 0.00 H new ATOM 0 HZ2 TRP A 82 -0.256 1.619 13.180 1.00 0.00 H new ATOM 0 HZ3 TRP A 82 -1.733 1.069 9.203 1.00 0.00 H new ATOM 0 HH2 TRP A 82 0.131 1.471 10.757 1.00 0.00 H new ATOM 1284 N ARG A 83 -8.217 1.123 10.270 1.00 0.00 N ATOM 1285 CA ARG A 83 -9.485 0.754 9.652 1.00 0.00 C ATOM 1286 C ARG A 83 -9.359 -0.569 8.902 1.00 0.00 C ATOM 1287 O ARG A 83 -8.511 -0.717 8.022 1.00 0.00 O ATOM 1288 CB ARG A 83 -9.950 1.853 8.696 1.00 0.00 C ATOM 1289 CG ARG A 83 -9.975 3.237 9.324 1.00 0.00 C ATOM 1290 CD ARG A 83 -10.798 4.211 8.495 1.00 0.00 C ATOM 1291 NE ARG A 83 -11.309 5.318 9.299 1.00 0.00 N ATOM 1292 CZ ARG A 83 -12.427 5.252 10.014 1.00 0.00 C ATOM 1293 NH1 ARG A 83 -13.146 4.138 10.025 1.00 0.00 N ATOM 1294 NH2 ARG A 83 -12.827 6.302 10.720 1.00 0.00 N ATOM 0 H ARG A 83 -7.398 0.955 9.685 1.00 0.00 H new ATOM 0 HA ARG A 83 -10.225 0.634 10.443 1.00 0.00 H new ATOM 0 HB2 ARG A 83 -9.292 1.869 7.827 1.00 0.00 H new ATOM 0 HB3 ARG A 83 -10.949 1.609 8.334 1.00 0.00 H new ATOM 0 HG2 ARG A 83 -10.389 3.174 10.330 1.00 0.00 H new ATOM 0 HG3 ARG A 83 -8.956 3.612 9.422 1.00 0.00 H new ATOM 0 HD2 ARG A 83 -10.185 4.605 7.684 1.00 0.00 H new ATOM 0 HD3 ARG A 83 -11.632 3.681 8.036 1.00 0.00 H new ATOM 0 HE ARG A 83 -10.779 6.189 9.312 1.00 0.00 H new ATOM 0 HH11 ARG A 83 -12.841 3.329 9.484 1.00 0.00 H new ATOM 0 HH12 ARG A 83 -14.004 4.090 10.575 1.00 0.00 H new ATOM 0 HH21 ARG A 83 -12.276 7.160 10.714 1.00 0.00 H new ATOM 0 HH22 ARG A 83 -13.685 6.251 11.269 1.00 0.00 H new ATOM 1308 N SER A 84 -10.209 -1.527 9.256 1.00 0.00 N ATOM 1309 CA SER A 84 -10.190 -2.839 8.619 1.00 0.00 C ATOM 1310 C SER A 84 -10.425 -2.717 7.117 1.00 0.00 C ATOM 1311 O SER A 84 -11.402 -2.109 6.677 1.00 0.00 O ATOM 1312 CB SER A 84 -11.253 -3.747 9.242 1.00 0.00 C ATOM 1313 OG SER A 84 -12.546 -3.420 8.763 1.00 0.00 O ATOM 0 H SER A 84 -10.919 -1.420 9.980 1.00 0.00 H new ATOM 0 HA SER A 84 -9.206 -3.280 8.780 1.00 0.00 H new ATOM 0 HB2 SER A 84 -11.028 -4.788 9.010 1.00 0.00 H new ATOM 0 HB3 SER A 84 -11.228 -3.650 10.327 1.00 0.00 H new ATOM 0 HG SER A 84 -12.468 -2.936 7.915 1.00 0.00 H new