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 77 LYS NZ :NH3+ -133:sc= 0 (180deg=0) USER MOD Set 1.2: A 80 GLN : amide:sc= -0.395 K(o=-0.4,f=-1.1) USER MOD Set 2.1: A 47 TYR OH : rot 4:sc= 0.0385 USER MOD Set 2.2: A 59 GLN : amide:sc= 0.813 K(o=0.85,f=-0.0052) USER MOD Set 3.1: A 49 CYS SG : rot -155:sc= -0.841 USER MOD Set 3.2: A 52 CYS SG : rot 136:sc= 0.736 USER MOD Set 3.3: A 55 TYR OH : rot 30:sc= 0.0807 USER MOD Set 3.4: A 67 HIS : no HE2:sc= -7.42! C(o=-7.6!,f=-12!) USER MOD Set 3.5: A 70 HIS : no HE2:sc= -0.192 X(o=-7.6,f=-7.7) USER MOD Set 4.1: A 34 CYS SG : rot 138:sc= -1.32 USER MOD Set 4.2: A 36 ASN : amide:sc= -0.0218 K(o=-1.2,f=-2) USER MOD Set 4.3: A 37 CYS SG : rot -60:sc= -0.686! USER MOD Set 4.4: A 58 CYS SG : rot -130:sc= 0.798 USER MOD Set 4.5: A 61 CYS SG : rot 149:sc=-0.00809 USER MOD Single : A 35 ASN : amide:sc= -3.35! K(o=-3.4!,f=-0.15) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= -0.308 X(o=-0.31,f=-0.065) USER MOD Single : A 45 LYS NZ :NH3+ -164:sc=-0.00746 (180deg=-0.132) USER MOD Single : A 46 CYS SG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -158:sc= -0.0468 (180deg=-0.339) USER MOD Single : A 50 THR OG1 : rot 180:sc= -0.962 USER MOD Single : A 56 HIS : no HD1:sc= -7.45! C(o=-7.4!,f=-11!) 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= -0.0939 USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 71 THR OG1 : rot 72:sc= 0.256 USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 79 ASN : amide:sc= -0.484 K(o=-0.48,f=-1.5) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 426 N LEU A 30 5.025 11.035 9.081 1.00 0.00 N ATOM 427 CA LEU A 30 6.174 10.137 9.052 1.00 0.00 C ATOM 428 C LEU A 30 5.733 8.684 9.198 1.00 0.00 C ATOM 429 O LEU A 30 6.238 7.799 8.509 1.00 0.00 O ATOM 430 CB LEU A 30 7.158 10.497 10.167 1.00 0.00 C ATOM 431 CG LEU A 30 8.132 11.635 9.859 1.00 0.00 C ATOM 432 CD1 LEU A 30 8.886 12.045 11.115 1.00 0.00 C ATOM 433 CD2 LEU A 30 9.103 11.223 8.762 1.00 0.00 C ATOM 0 HA LEU A 30 6.669 10.253 8.088 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.587 10.764 11.056 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.737 9.607 10.415 1.00 0.00 H new ATOM 0 HG LEU A 30 7.560 12.493 9.506 1.00 0.00 H new ATOM 0 HD11 LEU A 30 9.575 12.856 10.878 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.177 12.381 11.872 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.447 11.192 11.497 1.00 0.00 H new ATOM 0 HD21 LEU A 30 9.789 12.045 8.556 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.670 10.350 9.087 1.00 0.00 H new ATOM 0 HD23 LEU A 30 8.547 10.978 7.857 1.00 0.00 H new ATOM 445 N GLY A 31 4.784 8.446 10.099 1.00 0.00 N ATOM 446 CA GLY A 31 4.289 7.100 10.318 1.00 0.00 C ATOM 447 C GLY A 31 5.365 6.049 10.129 1.00 0.00 C ATOM 448 O GLY A 31 6.302 5.961 10.923 1.00 0.00 O ATOM 0 H GLY A 31 4.349 9.162 10.681 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.885 7.024 11.328 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.467 6.902 9.630 1.00 0.00 H new ATOM 452 N ILE A 32 5.230 5.249 9.076 1.00 0.00 N ATOM 453 CA ILE A 32 6.198 4.199 8.787 1.00 0.00 C ATOM 454 C ILE A 32 6.396 4.033 7.284 1.00 0.00 C ATOM 455 O ILE A 32 5.450 4.086 6.498 1.00 0.00 O ATOM 456 CB ILE A 32 5.761 2.850 9.387 1.00 0.00 C ATOM 457 CG1 ILE A 32 5.653 2.955 10.910 1.00 0.00 C ATOM 458 CG2 ILE A 32 6.740 1.753 8.994 1.00 0.00 C ATOM 459 CD1 ILE A 32 4.614 2.033 11.507 1.00 0.00 C ATOM 0 H ILE A 32 4.460 5.308 8.410 1.00 0.00 H new ATOM 0 HA ILE A 32 7.140 4.503 9.244 1.00 0.00 H new ATOM 0 HB ILE A 32 4.779 2.593 8.989 1.00 0.00 H new ATOM 0 HG12 ILE A 32 6.624 2.729 11.351 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.412 3.983 11.179 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.417 0.806 9.426 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.771 1.665 7.908 1.00 0.00 H new ATOM 0 HG23 ILE A 32 7.734 2.002 9.366 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.593 2.161 12.589 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.634 2.273 11.094 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.865 0.999 11.269 1.00 0.00 H new ATOM 471 N PRO A 33 7.656 3.827 6.872 1.00 0.00 N ATOM 472 CA PRO A 33 8.009 3.647 5.461 1.00 0.00 C ATOM 473 C PRO A 33 7.505 2.321 4.902 1.00 0.00 C ATOM 474 O PRO A 33 7.122 1.424 5.654 1.00 0.00 O ATOM 475 CB PRO A 33 9.539 3.677 5.471 1.00 0.00 C ATOM 476 CG PRO A 33 9.917 3.243 6.845 1.00 0.00 C ATOM 477 CD PRO A 33 8.834 3.753 7.754 1.00 0.00 C ATOM 0 HA PRO A 33 7.559 4.411 4.828 1.00 0.00 H new ATOM 0 HB2 PRO A 33 9.953 3.008 4.717 1.00 0.00 H new ATOM 0 HB3 PRO A 33 9.917 4.676 5.253 1.00 0.00 H new ATOM 0 HG2 PRO A 33 9.996 2.157 6.903 1.00 0.00 H new ATOM 0 HG3 PRO A 33 10.888 3.649 7.129 1.00 0.00 H new ATOM 0 HD2 PRO A 33 8.665 3.080 8.595 1.00 0.00 H new ATOM 0 HD3 PRO A 33 9.086 4.728 8.171 1.00 0.00 H new ATOM 485 N CYS A 34 7.509 2.202 3.579 1.00 0.00 N ATOM 486 CA CYS A 34 7.053 0.984 2.919 1.00 0.00 C ATOM 487 C CYS A 34 8.096 -0.123 3.039 1.00 0.00 C ATOM 488 O CYS A 34 9.291 0.145 3.151 1.00 0.00 O ATOM 489 CB CYS A 34 6.754 1.260 1.444 1.00 0.00 C ATOM 490 SG CYS A 34 5.839 -0.074 0.608 1.00 0.00 S ATOM 0 H CYS A 34 7.823 2.934 2.942 1.00 0.00 H new ATOM 0 HA CYS A 34 6.139 0.653 3.413 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.180 2.183 1.367 1.00 0.00 H new ATOM 0 HB3 CYS A 34 7.695 1.425 0.919 1.00 0.00 H new ATOM 0 HG CYS A 34 4.914 0.441 -0.146 1.00 0.00 H new ATOM 495 N ASN A 35 7.633 -1.369 3.015 1.00 0.00 N ATOM 496 CA ASN A 35 8.525 -2.518 3.122 1.00 0.00 C ATOM 497 C ASN A 35 8.889 -3.054 1.741 1.00 0.00 C ATOM 498 O ASN A 35 9.898 -3.738 1.576 1.00 0.00 O ATOM 499 CB ASN A 35 7.870 -3.623 3.954 1.00 0.00 C ATOM 500 CG ASN A 35 8.199 -3.507 5.430 1.00 0.00 C ATOM 501 OD1 ASN A 35 8.900 -4.351 5.989 1.00 0.00 O ATOM 502 ND2 ASN A 35 7.693 -2.459 6.069 1.00 0.00 N ATOM 0 H ASN A 35 6.646 -1.608 2.922 1.00 0.00 H new ATOM 0 HA ASN A 35 9.439 -2.192 3.618 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.789 -3.582 3.821 1.00 0.00 H new ATOM 0 HB3 ASN A 35 8.200 -4.595 3.586 1.00 0.00 H new ATOM 0 HD21 ASN A 35 7.880 -2.329 7.063 1.00 0.00 H new ATOM 0 HD22 ASN A 35 7.117 -1.784 5.566 1.00 0.00 H new ATOM 509 N ASN A 36 8.060 -2.738 0.752 1.00 0.00 N ATOM 510 CA ASN A 36 8.294 -3.187 -0.615 1.00 0.00 C ATOM 511 C ASN A 36 9.117 -2.163 -1.391 1.00 0.00 C ATOM 512 O ASN A 36 10.305 -2.368 -1.644 1.00 0.00 O ATOM 513 CB ASN A 36 6.963 -3.435 -1.328 1.00 0.00 C ATOM 514 CG ASN A 36 7.109 -4.362 -2.520 1.00 0.00 C ATOM 515 OD1 ASN A 36 7.793 -5.383 -2.446 1.00 0.00 O ATOM 516 ND2 ASN A 36 6.465 -4.009 -3.626 1.00 0.00 N ATOM 0 H ASN A 36 7.220 -2.172 0.872 1.00 0.00 H new ATOM 0 HA ASN A 36 8.855 -4.121 -0.573 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.251 -3.864 -0.623 1.00 0.00 H new ATOM 0 HB3 ASN A 36 6.549 -2.483 -1.660 1.00 0.00 H new ATOM 0 HD21 ASN A 36 6.526 -4.593 -4.460 1.00 0.00 H new ATOM 0 HD22 ASN A 36 5.909 -3.154 -3.642 1.00 0.00 H new ATOM 523 N CYS A 37 8.477 -1.061 -1.767 1.00 0.00 N ATOM 524 CA CYS A 37 9.148 -0.004 -2.514 1.00 0.00 C ATOM 525 C CYS A 37 10.083 0.794 -1.608 1.00 0.00 C ATOM 526 O CYS A 37 11.074 1.363 -2.066 1.00 0.00 O ATOM 527 CB CYS A 37 8.119 0.931 -3.152 1.00 0.00 C ATOM 528 SG CYS A 37 7.292 2.044 -1.971 1.00 0.00 S ATOM 0 H CYS A 37 7.494 -0.877 -1.566 1.00 0.00 H new ATOM 0 HA CYS A 37 9.742 -0.470 -3.300 1.00 0.00 H new ATOM 0 HB2 CYS A 37 8.614 1.532 -3.915 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.364 0.331 -3.659 1.00 0.00 H new ATOM 0 HG CYS A 37 6.660 1.339 -1.080 1.00 0.00 H new ATOM 533 N LYS A 38 9.759 0.830 -0.319 1.00 0.00 N ATOM 534 CA LYS A 38 10.569 1.556 0.653 1.00 0.00 C ATOM 535 C LYS A 38 10.470 3.061 0.428 1.00 0.00 C ATOM 536 O LYS A 38 11.474 3.771 0.474 1.00 0.00 O ATOM 537 CB LYS A 38 12.030 1.111 0.563 1.00 0.00 C ATOM 538 CG LYS A 38 12.212 -0.396 0.619 1.00 0.00 C ATOM 539 CD LYS A 38 12.176 -0.910 2.049 1.00 0.00 C ATOM 540 CE LYS A 38 13.556 -0.877 2.688 1.00 0.00 C ATOM 541 NZ LYS A 38 14.372 -2.063 2.308 1.00 0.00 N ATOM 0 H LYS A 38 8.942 0.365 0.076 1.00 0.00 H new ATOM 0 HA LYS A 38 10.187 1.330 1.649 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.459 1.486 -0.366 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.591 1.567 1.379 1.00 0.00 H new ATOM 0 HG2 LYS A 38 11.427 -0.880 0.038 1.00 0.00 H new ATOM 0 HG3 LYS A 38 13.162 -0.666 0.158 1.00 0.00 H new ATOM 0 HD2 LYS A 38 11.487 -0.304 2.637 1.00 0.00 H new ATOM 0 HD3 LYS A 38 11.793 -1.930 2.060 1.00 0.00 H new ATOM 0 HE2 LYS A 38 14.075 0.033 2.385 1.00 0.00 H new ATOM 0 HE3 LYS A 38 13.453 -0.839 3.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 15.305 -2.003 2.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 13.890 -2.930 2.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 14.492 -2.085 1.275 1.00 0.00 H new ATOM 555 N GLN A 39 9.254 3.540 0.185 1.00 0.00 N ATOM 556 CA GLN A 39 9.026 4.962 -0.046 1.00 0.00 C ATOM 557 C GLN A 39 8.892 5.713 1.275 1.00 0.00 C ATOM 558 O GLN A 39 8.034 5.394 2.098 1.00 0.00 O ATOM 559 CB GLN A 39 7.768 5.167 -0.892 1.00 0.00 C ATOM 560 CG GLN A 39 7.563 6.605 -1.338 1.00 0.00 C ATOM 561 CD GLN A 39 6.862 6.707 -2.678 1.00 0.00 C ATOM 562 OE1 GLN A 39 7.342 6.185 -3.685 1.00 0.00 O ATOM 563 NE2 GLN A 39 5.718 7.381 -2.699 1.00 0.00 N ATOM 0 H GLN A 39 8.412 2.965 0.143 1.00 0.00 H new ATOM 0 HA GLN A 39 9.886 5.360 -0.584 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.824 4.527 -1.772 1.00 0.00 H new ATOM 0 HB3 GLN A 39 6.898 4.846 -0.319 1.00 0.00 H new ATOM 0 HG2 GLN A 39 6.979 7.135 -0.586 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.530 7.104 -1.400 1.00 0.00 H new ATOM 0 HE21 GLN A 39 5.356 7.798 -1.841 1.00 0.00 H new ATOM 0 HE22 GLN A 39 5.201 7.482 -3.573 1.00 0.00 H new ATOM 572 N PHE A 40 9.746 6.712 1.470 1.00 0.00 N ATOM 573 CA PHE A 40 9.724 7.509 2.692 1.00 0.00 C ATOM 574 C PHE A 40 10.128 8.952 2.407 1.00 0.00 C ATOM 575 O PHE A 40 11.177 9.227 1.823 1.00 0.00 O ATOM 576 CB PHE A 40 10.661 6.902 3.738 1.00 0.00 C ATOM 577 CG PHE A 40 10.183 7.086 5.150 1.00 0.00 C ATOM 578 CD1 PHE A 40 8.881 6.767 5.502 1.00 0.00 C ATOM 579 CD2 PHE A 40 11.035 7.580 6.125 1.00 0.00 C ATOM 580 CE1 PHE A 40 8.438 6.935 6.800 1.00 0.00 C ATOM 581 CE2 PHE A 40 10.597 7.749 7.425 1.00 0.00 C ATOM 582 CZ PHE A 40 9.297 7.428 7.763 1.00 0.00 C ATOM 0 H PHE A 40 10.462 6.989 0.798 1.00 0.00 H new ATOM 0 HA PHE A 40 8.706 7.506 3.081 1.00 0.00 H new ATOM 0 HB2 PHE A 40 10.775 5.837 3.537 1.00 0.00 H new ATOM 0 HB3 PHE A 40 11.648 7.353 3.635 1.00 0.00 H new ATOM 0 HD1 PHE A 40 8.205 6.383 4.753 1.00 0.00 H new ATOM 0 HD2 PHE A 40 12.052 7.836 5.866 1.00 0.00 H new ATOM 0 HE1 PHE A 40 7.421 6.681 7.061 1.00 0.00 H new ATOM 0 HE2 PHE A 40 11.271 8.132 8.177 1.00 0.00 H new ATOM 0 HZ PHE A 40 8.953 7.562 8.778 1.00 0.00 H new ATOM 592 N PRO A 41 9.276 9.898 2.828 1.00 0.00 N ATOM 593 CA PRO A 41 8.024 9.584 3.523 1.00 0.00 C ATOM 594 C PRO A 41 6.998 8.931 2.603 1.00 0.00 C ATOM 595 O PRO A 41 7.170 8.908 1.384 1.00 0.00 O ATOM 596 CB PRO A 41 7.526 10.953 3.994 1.00 0.00 C ATOM 597 CG PRO A 41 8.134 11.924 3.042 1.00 0.00 C ATOM 598 CD PRO A 41 9.468 11.348 2.657 1.00 0.00 C ATOM 0 HA PRO A 41 8.175 8.869 4.332 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.438 11.007 3.974 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.836 11.156 5.019 1.00 0.00 H new ATOM 0 HG2 PRO A 41 7.500 12.060 2.166 1.00 0.00 H new ATOM 0 HG3 PRO A 41 8.251 12.904 3.506 1.00 0.00 H new ATOM 0 HD2 PRO A 41 9.733 11.600 1.630 1.00 0.00 H new ATOM 0 HD3 PRO A 41 10.268 11.725 3.294 1.00 0.00 H new ATOM 606 N ILE A 42 5.933 8.402 3.195 1.00 0.00 N ATOM 607 CA ILE A 42 4.879 7.750 2.427 1.00 0.00 C ATOM 608 C ILE A 42 3.734 8.715 2.135 1.00 0.00 C ATOM 609 O ILE A 42 2.728 8.731 2.843 1.00 0.00 O ATOM 610 CB ILE A 42 4.321 6.520 3.167 1.00 0.00 C ATOM 611 CG1 ILE A 42 5.368 5.405 3.208 1.00 0.00 C ATOM 612 CG2 ILE A 42 3.045 6.032 2.498 1.00 0.00 C ATOM 613 CD1 ILE A 42 4.849 4.110 3.793 1.00 0.00 C ATOM 0 H ILE A 42 5.777 8.412 4.203 1.00 0.00 H new ATOM 0 HA ILE A 42 5.328 7.426 1.488 1.00 0.00 H new ATOM 0 HB ILE A 42 4.083 6.808 4.191 1.00 0.00 H new ATOM 0 HG12 ILE A 42 5.728 5.219 2.196 1.00 0.00 H new ATOM 0 HG13 ILE A 42 6.223 5.742 3.794 1.00 0.00 H new ATOM 0 HG21 ILE A 42 2.663 5.162 3.033 1.00 0.00 H new ATOM 0 HG22 ILE A 42 2.298 6.826 2.516 1.00 0.00 H new ATOM 0 HG23 ILE A 42 3.258 5.758 1.465 1.00 0.00 H new ATOM 0 HD11 ILE A 42 5.645 3.365 3.791 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.515 4.281 4.816 1.00 0.00 H new ATOM 0 HD13 ILE A 42 4.013 3.750 3.194 1.00 0.00 H new ATOM 625 N GLU A 43 3.896 9.516 1.087 1.00 0.00 N ATOM 626 CA GLU A 43 2.876 10.483 0.701 1.00 0.00 C ATOM 627 C GLU A 43 1.484 9.861 0.766 1.00 0.00 C ATOM 628 O GLU A 43 0.553 10.452 1.312 1.00 0.00 O ATOM 629 CB GLU A 43 3.146 11.007 -0.712 1.00 0.00 C ATOM 630 CG GLU A 43 3.244 9.911 -1.759 1.00 0.00 C ATOM 631 CD GLU A 43 3.508 10.454 -3.150 1.00 0.00 C ATOM 632 OE1 GLU A 43 4.612 10.993 -3.375 1.00 0.00 O ATOM 633 OE2 GLU A 43 2.612 10.341 -4.012 1.00 0.00 O ATOM 0 H GLU A 43 4.723 9.514 0.491 1.00 0.00 H new ATOM 0 HA GLU A 43 2.917 11.315 1.404 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.350 11.696 -0.993 1.00 0.00 H new ATOM 0 HB3 GLU A 43 4.075 11.578 -0.708 1.00 0.00 H new ATOM 0 HG2 GLU A 43 4.043 9.222 -1.484 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.317 9.337 -1.767 1.00 0.00 H new ATOM 640 N GLY A 44 1.350 8.663 0.205 1.00 0.00 N ATOM 641 CA GLY A 44 0.070 7.981 0.210 1.00 0.00 C ATOM 642 C GLY A 44 -0.315 7.480 1.588 1.00 0.00 C ATOM 643 O GLY A 44 0.456 7.602 2.539 1.00 0.00 O ATOM 0 H GLY A 44 2.105 8.153 -0.253 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.701 8.659 -0.155 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.108 7.139 -0.482 1.00 0.00 H new ATOM 647 N LYS A 45 -1.514 6.916 1.697 1.00 0.00 N ATOM 648 CA LYS A 45 -2.002 6.395 2.968 1.00 0.00 C ATOM 649 C LYS A 45 -0.988 5.439 3.589 1.00 0.00 C ATOM 650 O LYS A 45 0.093 5.224 3.041 1.00 0.00 O ATOM 651 CB LYS A 45 -3.339 5.679 2.770 1.00 0.00 C ATOM 652 CG LYS A 45 -4.545 6.588 2.931 1.00 0.00 C ATOM 653 CD LYS A 45 -4.840 6.871 4.394 1.00 0.00 C ATOM 654 CE LYS A 45 -5.473 8.241 4.581 1.00 0.00 C ATOM 655 NZ LYS A 45 -4.488 9.339 4.378 1.00 0.00 N ATOM 0 H LYS A 45 -2.165 6.808 0.920 1.00 0.00 H new ATOM 0 HA LYS A 45 -2.145 7.236 3.646 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.360 5.235 1.775 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -3.413 4.861 3.486 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -4.366 7.527 2.407 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -5.415 6.124 2.467 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -5.508 6.104 4.786 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -3.916 6.814 4.970 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -6.298 8.359 3.879 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -5.895 8.312 5.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -4.869 10.224 4.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -3.598 9.101 4.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -4.308 9.460 3.361 1.00 0.00 H new ATOM 669 N CYS A 46 -1.345 4.868 4.734 1.00 0.00 N ATOM 670 CA CYS A 46 -0.467 3.933 5.429 1.00 0.00 C ATOM 671 C CYS A 46 -1.134 2.570 5.581 1.00 0.00 C ATOM 672 O CYS A 46 -2.328 2.481 5.866 1.00 0.00 O ATOM 673 CB CYS A 46 -0.087 4.485 6.804 1.00 0.00 C ATOM 674 SG CYS A 46 0.912 5.990 6.745 1.00 0.00 S ATOM 0 H CYS A 46 -2.236 5.036 5.201 1.00 0.00 H new ATOM 0 HA CYS A 46 0.437 3.810 4.832 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -0.998 4.689 7.366 1.00 0.00 H new ATOM 0 HB3 CYS A 46 0.461 3.719 7.352 1.00 0.00 H new ATOM 0 HG CYS A 46 1.180 6.380 7.956 1.00 0.00 H new ATOM 680 N TYR A 47 -0.356 1.512 5.387 1.00 0.00 N ATOM 681 CA TYR A 47 -0.872 0.153 5.498 1.00 0.00 C ATOM 682 C TYR A 47 0.100 -0.738 6.267 1.00 0.00 C ATOM 683 O TYR A 47 1.312 -0.529 6.234 1.00 0.00 O ATOM 684 CB TYR A 47 -1.127 -0.434 4.109 1.00 0.00 C ATOM 685 CG TYR A 47 -2.125 0.357 3.292 1.00 0.00 C ATOM 686 CD1 TYR A 47 -1.881 1.681 2.953 1.00 0.00 C ATOM 687 CD2 TYR A 47 -3.312 -0.223 2.860 1.00 0.00 C ATOM 688 CE1 TYR A 47 -2.791 2.407 2.208 1.00 0.00 C ATOM 689 CE2 TYR A 47 -4.227 0.495 2.114 1.00 0.00 C ATOM 690 CZ TYR A 47 -3.962 1.809 1.790 1.00 0.00 C ATOM 691 OH TYR A 47 -4.869 2.529 1.047 1.00 0.00 O ATOM 0 H TYR A 47 0.635 1.569 5.152 1.00 0.00 H new ATOM 0 HA TYR A 47 -1.813 0.193 6.047 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -0.183 -0.484 3.566 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -1.487 -1.457 4.216 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -0.965 2.152 3.277 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -3.523 -1.252 3.112 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.587 3.437 1.954 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.145 0.030 1.786 1.00 0.00 H new ATOM 0 HH TYR A 47 -4.502 3.417 0.853 1.00 0.00 H new ATOM 701 N LYS A 48 -0.443 -1.733 6.960 1.00 0.00 N ATOM 702 CA LYS A 48 0.373 -2.659 7.737 1.00 0.00 C ATOM 703 C LYS A 48 -0.223 -4.063 7.710 1.00 0.00 C ATOM 704 O LYS A 48 -1.439 -4.231 7.625 1.00 0.00 O ATOM 705 CB LYS A 48 0.496 -2.173 9.183 1.00 0.00 C ATOM 706 CG LYS A 48 -0.843 -1.933 9.859 1.00 0.00 C ATOM 707 CD LYS A 48 -0.690 -1.091 11.115 1.00 0.00 C ATOM 708 CE LYS A 48 -0.351 -1.950 12.324 1.00 0.00 C ATOM 709 NZ LYS A 48 -1.492 -2.821 12.722 1.00 0.00 N ATOM 0 H LYS A 48 -1.445 -1.919 7.000 1.00 0.00 H new ATOM 0 HA LYS A 48 1.365 -2.696 7.287 1.00 0.00 H new ATOM 0 HB2 LYS A 48 1.058 -2.909 9.758 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.073 -1.248 9.199 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.518 -1.433 9.164 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -1.300 -2.889 10.114 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.094 -0.349 10.963 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.614 -0.545 11.303 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.517 -2.569 12.098 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -0.075 -1.308 13.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -1.385 -3.100 13.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -2.384 -2.301 12.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.504 -3.672 12.124 1.00 0.00 H new ATOM 723 N CYS A 49 0.642 -5.069 7.785 1.00 0.00 N ATOM 724 CA CYS A 49 0.203 -6.459 7.771 1.00 0.00 C ATOM 725 C CYS A 49 -0.050 -6.964 9.189 1.00 0.00 C ATOM 726 O CYS A 49 0.864 -7.025 10.011 1.00 0.00 O ATOM 727 CB CYS A 49 1.248 -7.340 7.083 1.00 0.00 C ATOM 728 SG CYS A 49 0.704 -9.055 6.799 1.00 0.00 S ATOM 0 H CYS A 49 1.652 -4.947 7.856 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.732 -6.513 7.213 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.513 -6.891 6.126 1.00 0.00 H new ATOM 0 HB3 CYS A 49 2.153 -7.353 7.690 1.00 0.00 H new ATOM 0 HG CYS A 49 1.742 -9.834 6.733 1.00 0.00 H new ATOM 733 N THR A 50 -1.299 -7.326 9.468 1.00 0.00 N ATOM 734 CA THR A 50 -1.673 -7.825 10.785 1.00 0.00 C ATOM 735 C THR A 50 -1.308 -9.297 10.940 1.00 0.00 C ATOM 736 O THR A 50 -1.710 -9.947 11.905 1.00 0.00 O ATOM 737 CB THR A 50 -3.182 -7.652 11.044 1.00 0.00 C ATOM 738 OG1 THR A 50 -3.914 -8.690 10.383 1.00 0.00 O ATOM 739 CG2 THR A 50 -3.663 -6.295 10.553 1.00 0.00 C ATOM 0 H THR A 50 -2.068 -7.283 8.799 1.00 0.00 H new ATOM 0 HA THR A 50 -1.117 -7.237 11.515 1.00 0.00 H new ATOM 0 HB THR A 50 -3.353 -7.714 12.119 1.00 0.00 H new ATOM 0 HG1 THR A 50 -4.872 -8.574 10.554 1.00 0.00 H new ATOM 0 HG21 THR A 50 -4.731 -6.196 10.747 1.00 0.00 H new ATOM 0 HG22 THR A 50 -3.124 -5.506 11.078 1.00 0.00 H new ATOM 0 HG23 THR A 50 -3.479 -6.209 9.482 1.00 0.00 H new ATOM 747 N GLU A 51 -0.544 -9.816 9.984 1.00 0.00 N ATOM 748 CA GLU A 51 -0.126 -11.213 10.016 1.00 0.00 C ATOM 749 C GLU A 51 1.396 -11.324 10.051 1.00 0.00 C ATOM 750 O GLU A 51 1.947 -12.288 10.584 1.00 0.00 O ATOM 751 CB GLU A 51 -0.675 -11.960 8.799 1.00 0.00 C ATOM 752 CG GLU A 51 -2.192 -11.986 8.733 1.00 0.00 C ATOM 753 CD GLU A 51 -2.725 -13.217 8.026 1.00 0.00 C ATOM 754 OE1 GLU A 51 -2.242 -14.328 8.326 1.00 0.00 O ATOM 755 OE2 GLU A 51 -3.625 -13.068 7.173 1.00 0.00 O ATOM 0 H GLU A 51 -0.202 -9.291 9.179 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.527 -11.666 10.923 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -0.288 -11.494 7.893 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -0.303 -12.984 8.814 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -2.596 -11.949 9.745 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -2.545 -11.094 8.216 1.00 0.00 H new ATOM 762 N CYS A 52 2.069 -10.331 9.480 1.00 0.00 N ATOM 763 CA CYS A 52 3.527 -10.316 9.444 1.00 0.00 C ATOM 764 C CYS A 52 4.090 -9.482 10.591 1.00 0.00 C ATOM 765 O CYS A 52 3.347 -9.009 11.451 1.00 0.00 O ATOM 766 CB CYS A 52 4.019 -9.762 8.106 1.00 0.00 C ATOM 767 SG CYS A 52 3.986 -10.971 6.743 1.00 0.00 S ATOM 0 H CYS A 52 1.628 -9.526 9.036 1.00 0.00 H new ATOM 0 HA CYS A 52 3.880 -11.341 9.556 1.00 0.00 H new ATOM 0 HB2 CYS A 52 3.404 -8.905 7.832 1.00 0.00 H new ATOM 0 HB3 CYS A 52 5.039 -9.397 8.229 1.00 0.00 H new ATOM 0 HG CYS A 52 3.495 -10.410 5.678 1.00 0.00 H new ATOM 772 N ILE A 53 5.407 -9.307 10.596 1.00 0.00 N ATOM 773 CA ILE A 53 6.070 -8.529 11.635 1.00 0.00 C ATOM 774 C ILE A 53 6.800 -7.329 11.042 1.00 0.00 C ATOM 775 O ILE A 53 7.446 -7.436 10.000 1.00 0.00 O ATOM 776 CB ILE A 53 7.075 -9.387 12.426 1.00 0.00 C ATOM 777 CG1 ILE A 53 6.336 -10.414 13.286 1.00 0.00 C ATOM 778 CG2 ILE A 53 7.961 -8.503 13.291 1.00 0.00 C ATOM 779 CD1 ILE A 53 7.258 -11.320 14.072 1.00 0.00 C ATOM 0 H ILE A 53 6.036 -9.693 9.892 1.00 0.00 H new ATOM 0 HA ILE A 53 5.291 -8.179 12.312 1.00 0.00 H new ATOM 0 HB ILE A 53 7.709 -9.922 11.719 1.00 0.00 H new ATOM 0 HG12 ILE A 53 5.678 -9.889 13.979 1.00 0.00 H new ATOM 0 HG13 ILE A 53 5.701 -11.024 12.644 1.00 0.00 H new ATOM 0 HG21 ILE A 53 8.666 -9.124 13.844 1.00 0.00 H new ATOM 0 HG22 ILE A 53 8.510 -7.807 12.657 1.00 0.00 H new ATOM 0 HG23 ILE A 53 7.342 -7.944 13.993 1.00 0.00 H new ATOM 0 HD11 ILE A 53 6.665 -12.022 14.658 1.00 0.00 H new ATOM 0 HD12 ILE A 53 7.899 -11.872 13.384 1.00 0.00 H new ATOM 0 HD13 ILE A 53 7.875 -10.720 14.740 1.00 0.00 H new ATOM 791 N GLU A 54 6.694 -6.187 11.715 1.00 0.00 N ATOM 792 CA GLU A 54 7.345 -4.966 11.254 1.00 0.00 C ATOM 793 C GLU A 54 7.199 -4.808 9.744 1.00 0.00 C ATOM 794 O GLU A 54 8.187 -4.652 9.026 1.00 0.00 O ATOM 795 CB GLU A 54 8.827 -4.977 11.636 1.00 0.00 C ATOM 796 CG GLU A 54 9.069 -4.972 13.136 1.00 0.00 C ATOM 797 CD GLU A 54 10.524 -4.731 13.491 1.00 0.00 C ATOM 798 OE1 GLU A 54 11.389 -4.916 12.610 1.00 0.00 O ATOM 799 OE2 GLU A 54 10.796 -4.357 14.651 1.00 0.00 O ATOM 0 H GLU A 54 6.164 -6.082 12.580 1.00 0.00 H new ATOM 0 HA GLU A 54 6.858 -4.120 11.739 1.00 0.00 H new ATOM 0 HB2 GLU A 54 9.298 -5.859 11.203 1.00 0.00 H new ATOM 0 HB3 GLU A 54 9.314 -4.107 11.195 1.00 0.00 H new ATOM 0 HG2 GLU A 54 8.454 -4.200 13.597 1.00 0.00 H new ATOM 0 HG3 GLU A 54 8.750 -5.926 13.555 1.00 0.00 H new ATOM 806 N TYR A 55 5.959 -4.850 9.268 1.00 0.00 N ATOM 807 CA TYR A 55 5.683 -4.715 7.843 1.00 0.00 C ATOM 808 C TYR A 55 4.649 -3.621 7.590 1.00 0.00 C ATOM 809 O TYR A 55 3.613 -3.565 8.252 1.00 0.00 O ATOM 810 CB TYR A 55 5.186 -6.043 7.270 1.00 0.00 C ATOM 811 CG TYR A 55 5.461 -6.206 5.792 1.00 0.00 C ATOM 812 CD1 TYR A 55 6.732 -6.534 5.334 1.00 0.00 C ATOM 813 CD2 TYR A 55 4.452 -6.031 4.854 1.00 0.00 C ATOM 814 CE1 TYR A 55 6.988 -6.683 3.985 1.00 0.00 C ATOM 815 CE2 TYR A 55 4.699 -6.179 3.503 1.00 0.00 C ATOM 816 CZ TYR A 55 5.968 -6.505 3.073 1.00 0.00 C ATOM 817 OH TYR A 55 6.219 -6.653 1.728 1.00 0.00 O ATOM 0 H TYR A 55 5.130 -4.976 9.848 1.00 0.00 H new ATOM 0 HA TYR A 55 6.611 -4.436 7.344 1.00 0.00 H new ATOM 0 HB2 TYR A 55 5.659 -6.862 7.811 1.00 0.00 H new ATOM 0 HB3 TYR A 55 4.113 -6.124 7.442 1.00 0.00 H new ATOM 0 HD1 TYR A 55 7.533 -6.675 6.045 1.00 0.00 H new ATOM 0 HD2 TYR A 55 3.457 -5.775 5.187 1.00 0.00 H new ATOM 0 HE1 TYR A 55 7.981 -6.937 3.646 1.00 0.00 H new ATOM 0 HE2 TYR A 55 3.902 -6.040 2.787 1.00 0.00 H new ATOM 0 HH TYR A 55 6.940 -7.305 1.599 1.00 0.00 H new ATOM 827 N HIS A 56 4.940 -2.754 6.625 1.00 0.00 N ATOM 828 CA HIS A 56 4.036 -1.661 6.282 1.00 0.00 C ATOM 829 C HIS A 56 4.147 -1.308 4.802 1.00 0.00 C ATOM 830 O HIS A 56 5.248 -1.215 4.257 1.00 0.00 O ATOM 831 CB HIS A 56 4.343 -0.430 7.136 1.00 0.00 C ATOM 832 CG HIS A 56 4.470 -0.732 8.598 1.00 0.00 C ATOM 833 ND1 HIS A 56 5.552 -1.395 9.138 1.00 0.00 N ATOM 834 CD2 HIS A 56 3.644 -0.456 9.634 1.00 0.00 C ATOM 835 CE1 HIS A 56 5.385 -1.515 10.443 1.00 0.00 C ATOM 836 NE2 HIS A 56 4.235 -0.953 10.769 1.00 0.00 N ATOM 0 H HIS A 56 5.793 -2.787 6.067 1.00 0.00 H new ATOM 0 HA HIS A 56 3.016 -1.989 6.484 1.00 0.00 H new ATOM 0 HB2 HIS A 56 5.270 0.023 6.785 1.00 0.00 H new ATOM 0 HB3 HIS A 56 3.553 0.308 6.993 1.00 0.00 H new ATOM 0 HD2 HIS A 56 2.696 0.059 9.578 1.00 0.00 H new ATOM 0 HE1 HIS A 56 6.072 -1.991 11.127 1.00 0.00 H new ATOM 0 HE2 HIS A 56 3.849 -0.897 11.711 1.00 0.00 H new ATOM 844 N LEU A 57 3.002 -1.115 4.157 1.00 0.00 N ATOM 845 CA LEU A 57 2.971 -0.773 2.740 1.00 0.00 C ATOM 846 C LEU A 57 2.454 0.647 2.533 1.00 0.00 C ATOM 847 O LEU A 57 2.099 1.335 3.490 1.00 0.00 O ATOM 848 CB LEU A 57 2.091 -1.764 1.975 1.00 0.00 C ATOM 849 CG LEU A 57 2.754 -3.085 1.582 1.00 0.00 C ATOM 850 CD1 LEU A 57 1.796 -3.941 0.768 1.00 0.00 C ATOM 851 CD2 LEU A 57 4.036 -2.828 0.804 1.00 0.00 C ATOM 0 H LEU A 57 2.083 -1.190 4.593 1.00 0.00 H new ATOM 0 HA LEU A 57 3.990 -0.829 2.356 1.00 0.00 H new ATOM 0 HB2 LEU A 57 1.215 -1.987 2.584 1.00 0.00 H new ATOM 0 HB3 LEU A 57 1.733 -1.276 1.068 1.00 0.00 H new ATOM 0 HG LEU A 57 3.009 -3.627 2.493 1.00 0.00 H new ATOM 0 HD11 LEU A 57 2.285 -4.877 0.497 1.00 0.00 H new ATOM 0 HD12 LEU A 57 0.906 -4.154 1.360 1.00 0.00 H new ATOM 0 HD13 LEU A 57 1.510 -3.406 -0.137 1.00 0.00 H new ATOM 0 HD21 LEU A 57 4.494 -3.779 0.533 1.00 0.00 H new ATOM 0 HD22 LEU A 57 3.806 -2.265 -0.101 1.00 0.00 H new ATOM 0 HD23 LEU A 57 4.728 -2.255 1.422 1.00 0.00 H new ATOM 863 N CYS A 58 2.413 1.079 1.277 1.00 0.00 N ATOM 864 CA CYS A 58 1.938 2.417 0.944 1.00 0.00 C ATOM 865 C CYS A 58 0.793 2.352 -0.064 1.00 0.00 C ATOM 866 O CYS A 58 0.772 1.486 -0.938 1.00 0.00 O ATOM 867 CB CYS A 58 3.082 3.261 0.379 1.00 0.00 C ATOM 868 SG CYS A 58 3.780 2.621 -1.178 1.00 0.00 S ATOM 0 H CYS A 58 2.703 0.522 0.473 1.00 0.00 H new ATOM 0 HA CYS A 58 1.569 2.883 1.858 1.00 0.00 H new ATOM 0 HB2 CYS A 58 2.722 4.277 0.213 1.00 0.00 H new ATOM 0 HB3 CYS A 58 3.876 3.322 1.123 1.00 0.00 H new ATOM 0 HG CYS A 58 5.075 2.557 -1.079 1.00 0.00 H new ATOM 873 N GLN A 59 -0.154 3.275 0.065 1.00 0.00 N ATOM 874 CA GLN A 59 -1.302 3.322 -0.833 1.00 0.00 C ATOM 875 C GLN A 59 -0.909 2.884 -2.240 1.00 0.00 C ATOM 876 O GLN A 59 -1.687 2.232 -2.936 1.00 0.00 O ATOM 877 CB GLN A 59 -1.889 4.734 -0.871 1.00 0.00 C ATOM 878 CG GLN A 59 -2.929 4.931 -1.962 1.00 0.00 C ATOM 879 CD GLN A 59 -4.210 4.167 -1.693 1.00 0.00 C ATOM 880 OE1 GLN A 59 -5.092 4.643 -0.978 1.00 0.00 O ATOM 881 NE2 GLN A 59 -4.319 2.973 -2.265 1.00 0.00 N ATOM 0 H GLN A 59 -0.149 4.000 0.782 1.00 0.00 H new ATOM 0 HA GLN A 59 -2.057 2.633 -0.454 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -2.342 4.957 0.095 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -1.081 5.451 -1.017 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -3.157 5.993 -2.054 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -2.513 4.610 -2.917 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -3.563 2.617 -2.850 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -5.158 2.412 -2.119 1.00 0.00 H new ATOM 890 N GLU A 60 0.302 3.246 -2.652 1.00 0.00 N ATOM 891 CA GLU A 60 0.796 2.891 -3.977 1.00 0.00 C ATOM 892 C GLU A 60 0.900 1.376 -4.131 1.00 0.00 C ATOM 893 O GLU A 60 0.139 0.763 -4.881 1.00 0.00 O ATOM 894 CB GLU A 60 2.161 3.535 -4.226 1.00 0.00 C ATOM 895 CG GLU A 60 2.399 3.915 -5.678 1.00 0.00 C ATOM 896 CD GLU A 60 1.975 5.338 -5.985 1.00 0.00 C ATOM 897 OE1 GLU A 60 1.113 5.871 -5.254 1.00 0.00 O ATOM 898 OE2 GLU A 60 2.503 5.919 -6.955 1.00 0.00 O ATOM 0 H GLU A 60 0.959 3.785 -2.087 1.00 0.00 H new ATOM 0 HA GLU A 60 0.086 3.266 -4.714 1.00 0.00 H new ATOM 0 HB2 GLU A 60 2.251 4.427 -3.606 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.942 2.845 -3.907 1.00 0.00 H new ATOM 0 HG2 GLU A 60 3.457 3.796 -5.912 1.00 0.00 H new ATOM 0 HG3 GLU A 60 1.851 3.229 -6.324 1.00 0.00 H new ATOM 905 N CYS A 61 1.846 0.779 -3.415 1.00 0.00 N ATOM 906 CA CYS A 61 2.052 -0.664 -3.471 1.00 0.00 C ATOM 907 C CYS A 61 0.742 -1.410 -3.238 1.00 0.00 C ATOM 908 O CYS A 61 0.553 -2.523 -3.728 1.00 0.00 O ATOM 909 CB CYS A 61 3.088 -1.093 -2.430 1.00 0.00 C ATOM 910 SG CYS A 61 4.805 -0.676 -2.874 1.00 0.00 S ATOM 0 H CYS A 61 2.483 1.272 -2.789 1.00 0.00 H new ATOM 0 HA CYS A 61 2.421 -0.915 -4.466 1.00 0.00 H new ATOM 0 HB2 CYS A 61 2.846 -0.623 -1.477 1.00 0.00 H new ATOM 0 HB3 CYS A 61 3.014 -2.170 -2.282 1.00 0.00 H new ATOM 0 HG CYS A 61 5.492 -0.456 -1.792 1.00 0.00 H new ATOM 915 N PHE A 62 -0.161 -0.788 -2.487 1.00 0.00 N ATOM 916 CA PHE A 62 -1.454 -1.392 -2.188 1.00 0.00 C ATOM 917 C PHE A 62 -2.286 -1.553 -3.458 1.00 0.00 C ATOM 918 O PHE A 62 -3.099 -2.471 -3.568 1.00 0.00 O ATOM 919 CB PHE A 62 -2.216 -0.541 -1.170 1.00 0.00 C ATOM 920 CG PHE A 62 -3.317 -1.285 -0.470 1.00 0.00 C ATOM 921 CD1 PHE A 62 -3.052 -2.033 0.666 1.00 0.00 C ATOM 922 CD2 PHE A 62 -4.616 -1.239 -0.949 1.00 0.00 C ATOM 923 CE1 PHE A 62 -4.063 -2.719 1.313 1.00 0.00 C ATOM 924 CE2 PHE A 62 -5.631 -1.922 -0.307 1.00 0.00 C ATOM 925 CZ PHE A 62 -5.354 -2.664 0.825 1.00 0.00 C ATOM 0 H PHE A 62 -0.021 0.134 -2.074 1.00 0.00 H new ATOM 0 HA PHE A 62 -1.276 -2.380 -1.764 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -1.514 -0.163 -0.427 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -2.640 0.326 -1.678 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -2.044 -2.081 1.050 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -4.838 -0.662 -1.835 1.00 0.00 H new ATOM 0 HE1 PHE A 62 -3.844 -3.297 2.199 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -6.640 -1.876 -0.690 1.00 0.00 H new ATOM 0 HZ PHE A 62 -6.146 -3.200 1.327 1.00 0.00 H new ATOM 935 N ASP A 63 -2.077 -0.653 -4.412 1.00 0.00 N ATOM 936 CA ASP A 63 -2.806 -0.694 -5.674 1.00 0.00 C ATOM 937 C ASP A 63 -2.502 -1.980 -6.437 1.00 0.00 C ATOM 938 O ASP A 63 -3.331 -2.471 -7.203 1.00 0.00 O ATOM 939 CB ASP A 63 -2.449 0.519 -6.534 1.00 0.00 C ATOM 940 CG ASP A 63 -2.758 0.300 -8.002 1.00 0.00 C ATOM 941 OD1 ASP A 63 -2.005 -0.447 -8.661 1.00 0.00 O ATOM 942 OD2 ASP A 63 -3.751 0.876 -8.493 1.00 0.00 O ATOM 0 H ASP A 63 -1.409 0.114 -4.336 1.00 0.00 H new ATOM 0 HA ASP A 63 -3.872 -0.670 -5.449 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -2.999 1.389 -6.176 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -1.389 0.743 -6.419 1.00 0.00 H new ATOM 947 N SER A 64 -1.307 -2.521 -6.221 1.00 0.00 N ATOM 948 CA SER A 64 -0.891 -3.747 -6.891 1.00 0.00 C ATOM 949 C SER A 64 -1.475 -4.972 -6.195 1.00 0.00 C ATOM 950 O SER A 64 -1.495 -6.069 -6.755 1.00 0.00 O ATOM 951 CB SER A 64 0.636 -3.844 -6.922 1.00 0.00 C ATOM 952 OG SER A 64 1.199 -2.788 -7.682 1.00 0.00 O ATOM 0 H SER A 64 -0.610 -2.129 -5.587 1.00 0.00 H new ATOM 0 HA SER A 64 -1.267 -3.718 -7.914 1.00 0.00 H new ATOM 0 HB2 SER A 64 1.026 -3.812 -5.905 1.00 0.00 H new ATOM 0 HB3 SER A 64 0.934 -4.802 -7.348 1.00 0.00 H new ATOM 0 HG SER A 64 2.175 -2.872 -7.685 1.00 0.00 H new ATOM 958 N TYR A 65 -1.950 -4.778 -4.970 1.00 0.00 N ATOM 959 CA TYR A 65 -2.533 -5.866 -4.194 1.00 0.00 C ATOM 960 C TYR A 65 -1.597 -7.070 -4.156 1.00 0.00 C ATOM 961 O TYR A 65 -2.018 -8.205 -4.380 1.00 0.00 O ATOM 962 CB TYR A 65 -3.884 -6.275 -4.785 1.00 0.00 C ATOM 963 CG TYR A 65 -5.018 -5.354 -4.395 1.00 0.00 C ATOM 964 CD1 TYR A 65 -4.965 -3.995 -4.679 1.00 0.00 C ATOM 965 CD2 TYR A 65 -6.143 -5.844 -3.742 1.00 0.00 C ATOM 966 CE1 TYR A 65 -5.999 -3.150 -4.324 1.00 0.00 C ATOM 967 CE2 TYR A 65 -7.182 -5.006 -3.385 1.00 0.00 C ATOM 968 CZ TYR A 65 -7.106 -3.661 -3.678 1.00 0.00 C ATOM 969 OH TYR A 65 -8.138 -2.823 -3.322 1.00 0.00 O ATOM 0 H TYR A 65 -1.943 -3.877 -4.493 1.00 0.00 H new ATOM 0 HA TYR A 65 -2.682 -5.512 -3.174 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -3.804 -6.299 -5.872 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -4.122 -7.288 -4.461 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -4.101 -3.592 -5.186 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -6.206 -6.897 -3.510 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -5.941 -2.096 -4.551 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -8.050 -5.403 -2.879 1.00 0.00 H new ATOM 0 HH TYR A 65 -8.841 -3.341 -2.877 1.00 0.00 H new ATOM 979 N CYS A 66 -0.326 -6.813 -3.869 1.00 0.00 N ATOM 980 CA CYS A 66 0.672 -7.875 -3.800 1.00 0.00 C ATOM 981 C CYS A 66 0.600 -8.604 -2.462 1.00 0.00 C ATOM 982 O CYS A 66 0.297 -9.796 -2.408 1.00 0.00 O ATOM 983 CB CYS A 66 2.074 -7.300 -4.007 1.00 0.00 C ATOM 984 SG CYS A 66 2.365 -6.641 -5.665 1.00 0.00 S ATOM 0 H CYS A 66 0.038 -5.879 -3.680 1.00 0.00 H new ATOM 0 HA CYS A 66 0.460 -8.591 -4.594 1.00 0.00 H new ATOM 0 HB2 CYS A 66 2.241 -6.507 -3.278 1.00 0.00 H new ATOM 0 HB3 CYS A 66 2.808 -8.079 -3.804 1.00 0.00 H new ATOM 0 HG CYS A 66 3.577 -6.176 -5.741 1.00 0.00 H new ATOM 990 N HIS A 67 0.883 -7.879 -1.384 1.00 0.00 N ATOM 991 CA HIS A 67 0.851 -8.457 -0.045 1.00 0.00 C ATOM 992 C HIS A 67 -0.585 -8.615 0.445 1.00 0.00 C ATOM 993 O HIS A 67 -0.840 -9.281 1.449 1.00 0.00 O ATOM 994 CB HIS A 67 1.642 -7.583 0.929 1.00 0.00 C ATOM 995 CG HIS A 67 2.251 -8.350 2.062 1.00 0.00 C ATOM 996 ND1 HIS A 67 3.596 -8.304 2.364 1.00 0.00 N ATOM 997 CD2 HIS A 67 1.692 -9.184 2.970 1.00 0.00 C ATOM 998 CE1 HIS A 67 3.837 -9.078 3.407 1.00 0.00 C ATOM 999 NE2 HIS A 67 2.698 -9.623 3.794 1.00 0.00 N ATOM 0 H HIS A 67 1.137 -6.891 -1.412 1.00 0.00 H new ATOM 0 HA HIS A 67 1.310 -9.444 -0.091 1.00 0.00 H new ATOM 0 HB2 HIS A 67 2.433 -7.068 0.383 1.00 0.00 H new ATOM 0 HB3 HIS A 67 0.982 -6.815 1.334 1.00 0.00 H new ATOM 0 HD1 HIS A 67 4.295 -7.758 1.861 1.00 0.00 H new ATOM 0 HD2 HIS A 67 0.648 -9.454 3.034 1.00 0.00 H new ATOM 0 HE1 HIS A 67 4.802 -9.238 3.865 1.00 0.00 H new ATOM 1007 N LEU A 68 -1.520 -7.997 -0.269 1.00 0.00 N ATOM 1008 CA LEU A 68 -2.931 -8.068 0.093 1.00 0.00 C ATOM 1009 C LEU A 68 -3.315 -9.483 0.515 1.00 0.00 C ATOM 1010 O LEU A 68 -4.284 -9.682 1.246 1.00 0.00 O ATOM 1011 CB LEU A 68 -3.803 -7.620 -1.082 1.00 0.00 C ATOM 1012 CG LEU A 68 -4.221 -6.150 -1.084 1.00 0.00 C ATOM 1013 CD1 LEU A 68 -5.446 -5.942 -0.206 1.00 0.00 C ATOM 1014 CD2 LEU A 68 -3.073 -5.267 -0.618 1.00 0.00 C ATOM 0 H LEU A 68 -1.326 -7.441 -1.102 1.00 0.00 H new ATOM 0 HA LEU A 68 -3.098 -7.399 0.937 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -3.265 -7.825 -2.007 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -4.704 -8.233 -1.095 1.00 0.00 H new ATOM 0 HG LEU A 68 -4.478 -5.868 -2.105 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -5.729 -4.889 -0.220 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -6.272 -6.545 -0.585 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -5.216 -6.243 0.816 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -3.390 -4.224 -0.626 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -2.784 -5.550 0.394 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -2.222 -5.393 -1.287 1.00 0.00 H new ATOM 1026 N SER A 69 -2.546 -10.463 0.050 1.00 0.00 N ATOM 1027 CA SER A 69 -2.806 -11.860 0.378 1.00 0.00 C ATOM 1028 C SER A 69 -3.054 -12.029 1.873 1.00 0.00 C ATOM 1029 O SER A 69 -3.736 -12.962 2.299 1.00 0.00 O ATOM 1030 CB SER A 69 -1.629 -12.735 -0.059 1.00 0.00 C ATOM 1031 OG SER A 69 -1.455 -12.692 -1.464 1.00 0.00 O ATOM 0 H SER A 69 -1.738 -10.315 -0.555 1.00 0.00 H new ATOM 0 HA SER A 69 -3.701 -12.174 -0.158 1.00 0.00 H new ATOM 0 HB2 SER A 69 -0.718 -12.396 0.434 1.00 0.00 H new ATOM 0 HB3 SER A 69 -1.799 -13.764 0.258 1.00 0.00 H new ATOM 0 HG SER A 69 -0.696 -13.258 -1.717 1.00 0.00 H new ATOM 1037 N HIS A 70 -2.494 -11.121 2.667 1.00 0.00 N ATOM 1038 CA HIS A 70 -2.654 -11.169 4.116 1.00 0.00 C ATOM 1039 C HIS A 70 -3.653 -10.117 4.587 1.00 0.00 C ATOM 1040 O HIS A 70 -4.182 -9.345 3.787 1.00 0.00 O ATOM 1041 CB HIS A 70 -1.307 -10.955 4.806 1.00 0.00 C ATOM 1042 CG HIS A 70 -0.487 -12.204 4.920 1.00 0.00 C ATOM 1043 ND1 HIS A 70 0.843 -12.200 5.283 1.00 0.00 N ATOM 1044 CD2 HIS A 70 -0.817 -13.501 4.718 1.00 0.00 C ATOM 1045 CE1 HIS A 70 1.297 -13.441 5.298 1.00 0.00 C ATOM 1046 NE2 HIS A 70 0.309 -14.250 4.959 1.00 0.00 N ATOM 0 H HIS A 70 -1.926 -10.343 2.331 1.00 0.00 H new ATOM 0 HA HIS A 70 -3.038 -12.154 4.382 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.739 -10.207 4.253 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -1.479 -10.551 5.804 1.00 0.00 H new ATOM 0 HD1 HIS A 70 1.391 -11.369 5.505 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -1.785 -13.877 4.422 1.00 0.00 H new ATOM 0 HE1 HIS A 70 2.304 -13.743 5.545 1.00 0.00 H new ATOM 1054 N THR A 71 -3.909 -10.093 5.891 1.00 0.00 N ATOM 1055 CA THR A 71 -4.846 -9.138 6.469 1.00 0.00 C ATOM 1056 C THR A 71 -4.160 -7.811 6.776 1.00 0.00 C ATOM 1057 O THR A 71 -3.449 -7.685 7.773 1.00 0.00 O ATOM 1058 CB THR A 71 -5.481 -9.685 7.761 1.00 0.00 C ATOM 1059 OG1 THR A 71 -5.930 -11.029 7.555 1.00 0.00 O ATOM 1060 CG2 THR A 71 -6.650 -8.816 8.199 1.00 0.00 C ATOM 0 H THR A 71 -3.480 -10.725 6.567 1.00 0.00 H new ATOM 0 HA THR A 71 -5.629 -8.977 5.728 1.00 0.00 H new ATOM 0 HB THR A 71 -4.725 -9.671 8.546 1.00 0.00 H new ATOM 0 HG1 THR A 71 -5.156 -11.626 7.488 1.00 0.00 H new ATOM 0 HG21 THR A 71 -7.083 -9.222 9.113 1.00 0.00 H new ATOM 0 HG22 THR A 71 -6.300 -7.800 8.383 1.00 0.00 H new ATOM 0 HG23 THR A 71 -7.407 -8.802 7.415 1.00 0.00 H new ATOM 1068 N PHE A 72 -4.378 -6.824 5.913 1.00 0.00 N ATOM 1069 CA PHE A 72 -3.779 -5.506 6.093 1.00 0.00 C ATOM 1070 C PHE A 72 -4.795 -4.521 6.664 1.00 0.00 C ATOM 1071 O PHE A 72 -5.998 -4.786 6.673 1.00 0.00 O ATOM 1072 CB PHE A 72 -3.238 -4.983 4.761 1.00 0.00 C ATOM 1073 CG PHE A 72 -1.815 -5.380 4.494 1.00 0.00 C ATOM 1074 CD1 PHE A 72 -1.420 -6.704 4.597 1.00 0.00 C ATOM 1075 CD2 PHE A 72 -0.871 -4.429 4.141 1.00 0.00 C ATOM 1076 CE1 PHE A 72 -0.111 -7.073 4.352 1.00 0.00 C ATOM 1077 CE2 PHE A 72 0.440 -4.792 3.895 1.00 0.00 C ATOM 1078 CZ PHE A 72 0.821 -6.116 4.002 1.00 0.00 C ATOM 0 H PHE A 72 -4.964 -6.911 5.083 1.00 0.00 H new ATOM 0 HA PHE A 72 -2.955 -5.602 6.800 1.00 0.00 H new ATOM 0 HB2 PHE A 72 -3.868 -5.353 3.952 1.00 0.00 H new ATOM 0 HB3 PHE A 72 -3.311 -3.896 4.750 1.00 0.00 H new ATOM 0 HD1 PHE A 72 -2.144 -7.457 4.872 1.00 0.00 H new ATOM 0 HD2 PHE A 72 -1.163 -3.393 4.057 1.00 0.00 H new ATOM 0 HE1 PHE A 72 0.183 -8.109 4.434 1.00 0.00 H new ATOM 0 HE2 PHE A 72 1.166 -4.041 3.619 1.00 0.00 H new ATOM 0 HZ PHE A 72 1.845 -6.402 3.812 1.00 0.00 H new ATOM 1088 N THR A 73 -4.302 -3.383 7.143 1.00 0.00 N ATOM 1089 CA THR A 73 -5.164 -2.359 7.719 1.00 0.00 C ATOM 1090 C THR A 73 -4.633 -0.962 7.420 1.00 0.00 C ATOM 1091 O THR A 73 -3.447 -0.685 7.605 1.00 0.00 O ATOM 1092 CB THR A 73 -5.299 -2.530 9.244 1.00 0.00 C ATOM 1093 OG1 THR A 73 -4.005 -2.689 9.835 1.00 0.00 O ATOM 1094 CG2 THR A 73 -6.167 -3.734 9.579 1.00 0.00 C ATOM 0 H THR A 73 -3.310 -3.148 7.143 1.00 0.00 H new ATOM 0 HA THR A 73 -6.146 -2.477 7.260 1.00 0.00 H new ATOM 0 HB THR A 73 -5.775 -1.636 9.647 1.00 0.00 H new ATOM 0 HG1 THR A 73 -4.099 -2.795 10.805 1.00 0.00 H new ATOM 0 HG21 THR A 73 -6.248 -3.834 10.661 1.00 0.00 H new ATOM 0 HG22 THR A 73 -7.160 -3.596 9.152 1.00 0.00 H new ATOM 0 HG23 THR A 73 -5.715 -4.635 9.164 1.00 0.00 H new ATOM 1102 N PHE A 74 -5.517 -0.084 6.959 1.00 0.00 N ATOM 1103 CA PHE A 74 -5.136 1.286 6.635 1.00 0.00 C ATOM 1104 C PHE A 74 -5.633 2.256 7.702 1.00 0.00 C ATOM 1105 O PHE A 74 -6.698 2.059 8.288 1.00 0.00 O ATOM 1106 CB PHE A 74 -5.696 1.684 5.268 1.00 0.00 C ATOM 1107 CG PHE A 74 -7.059 2.312 5.338 1.00 0.00 C ATOM 1108 CD1 PHE A 74 -8.199 1.525 5.361 1.00 0.00 C ATOM 1109 CD2 PHE A 74 -7.200 3.690 5.380 1.00 0.00 C ATOM 1110 CE1 PHE A 74 -9.454 2.100 5.426 1.00 0.00 C ATOM 1111 CE2 PHE A 74 -8.452 4.271 5.445 1.00 0.00 C ATOM 1112 CZ PHE A 74 -9.581 3.475 5.467 1.00 0.00 C ATOM 0 H PHE A 74 -6.502 -0.296 6.801 1.00 0.00 H new ATOM 0 HA PHE A 74 -4.048 1.335 6.603 1.00 0.00 H new ATOM 0 HB2 PHE A 74 -5.007 2.382 4.791 1.00 0.00 H new ATOM 0 HB3 PHE A 74 -5.744 0.800 4.633 1.00 0.00 H new ATOM 0 HD1 PHE A 74 -8.106 0.450 5.328 1.00 0.00 H new ATOM 0 HD2 PHE A 74 -6.321 4.317 5.362 1.00 0.00 H new ATOM 0 HE1 PHE A 74 -10.335 1.475 5.445 1.00 0.00 H new ATOM 0 HE2 PHE A 74 -8.548 5.346 5.479 1.00 0.00 H new ATOM 0 HZ PHE A 74 -10.561 3.927 5.516 1.00 0.00 H new ATOM 1122 N ARG A 75 -4.855 3.304 7.950 1.00 0.00 N ATOM 1123 CA ARG A 75 -5.214 4.304 8.948 1.00 0.00 C ATOM 1124 C ARG A 75 -5.551 5.637 8.286 1.00 0.00 C ATOM 1125 O ARG A 75 -5.501 5.763 7.063 1.00 0.00 O ATOM 1126 CB ARG A 75 -4.071 4.493 9.947 1.00 0.00 C ATOM 1127 CG ARG A 75 -2.908 5.303 9.395 1.00 0.00 C ATOM 1128 CD ARG A 75 -2.213 6.097 10.490 1.00 0.00 C ATOM 1129 NE ARG A 75 -1.019 6.778 9.999 1.00 0.00 N ATOM 1130 CZ ARG A 75 0.000 7.129 10.776 1.00 0.00 C ATOM 1131 NH1 ARG A 75 -0.031 6.864 12.075 1.00 0.00 N ATOM 1132 NH2 ARG A 75 1.052 7.746 10.254 1.00 0.00 N ATOM 0 H ARG A 75 -3.971 3.483 7.473 1.00 0.00 H new ATOM 0 HA ARG A 75 -6.097 3.949 9.480 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -4.457 4.988 10.838 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -3.706 3.514 10.258 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -2.191 4.634 8.918 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -3.270 5.984 8.625 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -2.906 6.831 10.901 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -1.939 5.427 11.305 1.00 0.00 H new ATOM 0 HE ARG A 75 -0.964 6.997 9.004 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -0.838 6.390 12.480 1.00 0.00 H new ATOM 0 HH12 ARG A 75 0.752 7.134 12.670 1.00 0.00 H new ATOM 0 HH21 ARG A 75 1.079 7.951 9.255 1.00 0.00 H new ATOM 0 HH22 ARG A 75 1.834 8.015 10.851 1.00 0.00 H new ATOM 1146 N GLU A 76 -5.894 6.628 9.102 1.00 0.00 N ATOM 1147 CA GLU A 76 -6.240 7.951 8.594 1.00 0.00 C ATOM 1148 C GLU A 76 -5.499 9.040 9.364 1.00 0.00 C ATOM 1149 O GLU A 76 -4.877 8.776 10.393 1.00 0.00 O ATOM 1150 CB GLU A 76 -7.750 8.180 8.692 1.00 0.00 C ATOM 1151 CG GLU A 76 -8.572 7.140 7.949 1.00 0.00 C ATOM 1152 CD GLU A 76 -8.878 7.549 6.521 1.00 0.00 C ATOM 1153 OE1 GLU A 76 -7.940 7.576 5.697 1.00 0.00 O ATOM 1154 OE2 GLU A 76 -10.056 7.843 6.228 1.00 0.00 O ATOM 0 H GLU A 76 -5.940 6.541 10.117 1.00 0.00 H new ATOM 0 HA GLU A 76 -5.939 8.001 7.548 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -8.042 8.179 9.742 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -7.986 9.168 8.296 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -8.033 6.192 7.944 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -9.507 6.972 8.483 1.00 0.00 H new ATOM 1161 N LYS A 77 -5.569 10.266 8.857 1.00 0.00 N ATOM 1162 CA LYS A 77 -4.906 11.398 9.494 1.00 0.00 C ATOM 1163 C LYS A 77 -5.174 11.409 10.996 1.00 0.00 C ATOM 1164 O LYS A 77 -6.088 10.740 11.478 1.00 0.00 O ATOM 1165 CB LYS A 77 -5.382 12.712 8.871 1.00 0.00 C ATOM 1166 CG LYS A 77 -6.890 12.803 8.721 1.00 0.00 C ATOM 1167 CD LYS A 77 -7.524 13.531 9.895 1.00 0.00 C ATOM 1168 CE LYS A 77 -8.900 14.071 9.538 1.00 0.00 C ATOM 1169 NZ LYS A 77 -9.903 12.980 9.388 1.00 0.00 N ATOM 0 H LYS A 77 -6.079 10.501 8.006 1.00 0.00 H new ATOM 0 HA LYS A 77 -3.833 11.296 9.334 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -5.036 13.542 9.486 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -4.920 12.828 7.890 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -7.134 13.323 7.795 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -7.310 11.800 8.644 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -7.607 12.852 10.744 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -6.879 14.353 10.206 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -9.230 14.764 10.312 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -8.838 14.637 8.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -10.447 13.127 8.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -9.414 12.063 9.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -10.549 12.988 10.203 1.00 0.00 H new ATOM 1183 N ARG A 78 -4.372 12.174 11.730 1.00 0.00 N ATOM 1184 CA ARG A 78 -4.524 12.273 13.176 1.00 0.00 C ATOM 1185 C ARG A 78 -5.998 12.302 13.568 1.00 0.00 C ATOM 1186 O ARG A 78 -6.859 12.645 12.758 1.00 0.00 O ATOM 1187 CB ARG A 78 -3.821 13.527 13.700 1.00 0.00 C ATOM 1188 CG ARG A 78 -3.943 13.711 15.203 1.00 0.00 C ATOM 1189 CD ARG A 78 -3.162 12.648 15.960 1.00 0.00 C ATOM 1190 NE ARG A 78 -2.933 13.025 17.353 1.00 0.00 N ATOM 1191 CZ ARG A 78 -2.745 12.146 18.330 1.00 0.00 C ATOM 1192 NH1 ARG A 78 -2.758 10.846 18.069 1.00 0.00 N ATOM 1193 NH2 ARG A 78 -2.543 12.566 19.573 1.00 0.00 N ATOM 0 H ARG A 78 -3.611 12.734 11.347 1.00 0.00 H new ATOM 0 HA ARG A 78 -4.064 11.393 13.625 1.00 0.00 H new ATOM 0 HB2 ARG A 78 -2.765 13.480 13.433 1.00 0.00 H new ATOM 0 HB3 ARG A 78 -4.237 14.402 13.201 1.00 0.00 H new ATOM 0 HG2 ARG A 78 -3.577 14.700 15.480 1.00 0.00 H new ATOM 0 HG3 ARG A 78 -4.993 13.667 15.492 1.00 0.00 H new ATOM 0 HD2 ARG A 78 -3.706 11.704 15.925 1.00 0.00 H new ATOM 0 HD3 ARG A 78 -2.204 12.482 15.467 1.00 0.00 H new ATOM 0 HE ARG A 78 -2.917 14.018 17.588 1.00 0.00 H new ATOM 0 HH11 ARG A 78 -2.913 10.519 17.115 1.00 0.00 H new ATOM 0 HH12 ARG A 78 -2.613 10.173 18.822 1.00 0.00 H new ATOM 0 HH21 ARG A 78 -2.532 13.565 19.778 1.00 0.00 H new ATOM 0 HH22 ARG A 78 -2.399 11.890 20.323 1.00 0.00 H new ATOM 1207 N ASN A 79 -6.281 11.940 14.815 1.00 0.00 N ATOM 1208 CA ASN A 79 -7.651 11.923 15.314 1.00 0.00 C ATOM 1209 C ASN A 79 -8.467 10.832 14.627 1.00 0.00 C ATOM 1210 O ASN A 79 -9.684 10.950 14.486 1.00 0.00 O ATOM 1211 CB ASN A 79 -8.313 13.285 15.093 1.00 0.00 C ATOM 1212 CG ASN A 79 -9.648 13.402 15.803 1.00 0.00 C ATOM 1213 OD1 ASN A 79 -9.886 12.738 16.813 1.00 0.00 O ATOM 1214 ND2 ASN A 79 -10.526 14.248 15.278 1.00 0.00 N ATOM 0 H ASN A 79 -5.580 11.654 15.498 1.00 0.00 H new ATOM 0 HA ASN A 79 -7.619 11.710 16.383 1.00 0.00 H new ATOM 0 HB2 ASN A 79 -7.646 14.071 15.447 1.00 0.00 H new ATOM 0 HB3 ASN A 79 -8.458 13.446 14.025 1.00 0.00 H new ATOM 0 HD21 ASN A 79 -11.441 14.369 15.713 1.00 0.00 H new ATOM 0 HD22 ASN A 79 -10.286 14.778 14.440 1.00 0.00 H new ATOM 1221 N GLN A 80 -7.788 9.771 14.204 1.00 0.00 N ATOM 1222 CA GLN A 80 -8.450 8.658 13.533 1.00 0.00 C ATOM 1223 C GLN A 80 -7.934 7.322 14.056 1.00 0.00 C ATOM 1224 O GLN A 80 -7.140 7.275 14.996 1.00 0.00 O ATOM 1225 CB GLN A 80 -8.233 8.745 12.021 1.00 0.00 C ATOM 1226 CG GLN A 80 -8.684 10.065 11.417 1.00 0.00 C ATOM 1227 CD GLN A 80 -10.186 10.257 11.490 1.00 0.00 C ATOM 1228 OE1 GLN A 80 -10.672 11.217 12.089 1.00 0.00 O ATOM 1229 NE2 GLN A 80 -10.930 9.344 10.878 1.00 0.00 N ATOM 0 H GLN A 80 -6.780 9.658 14.314 1.00 0.00 H new ATOM 0 HA GLN A 80 -9.517 8.722 13.745 1.00 0.00 H new ATOM 0 HB2 GLN A 80 -7.175 8.599 11.805 1.00 0.00 H new ATOM 0 HB3 GLN A 80 -8.772 7.931 11.537 1.00 0.00 H new ATOM 0 HG2 GLN A 80 -8.191 10.886 11.938 1.00 0.00 H new ATOM 0 HG3 GLN A 80 -8.366 10.111 10.376 1.00 0.00 H new ATOM 0 HE21 GLN A 80 -10.485 8.565 10.393 1.00 0.00 H new ATOM 0 HE22 GLN A 80 -11.947 9.422 10.892 1.00 0.00 H new ATOM 1238 N LYS A 81 -8.392 6.236 13.443 1.00 0.00 N ATOM 1239 CA LYS A 81 -7.977 4.897 13.846 1.00 0.00 C ATOM 1240 C LYS A 81 -7.910 3.963 12.642 1.00 0.00 C ATOM 1241 O LYS A 81 -8.623 4.153 11.657 1.00 0.00 O ATOM 1242 CB LYS A 81 -8.945 4.333 14.889 1.00 0.00 C ATOM 1243 CG LYS A 81 -8.913 5.076 16.213 1.00 0.00 C ATOM 1244 CD LYS A 81 -7.603 4.847 16.949 1.00 0.00 C ATOM 1245 CE LYS A 81 -7.688 5.311 18.395 1.00 0.00 C ATOM 1246 NZ LYS A 81 -7.468 6.778 18.521 1.00 0.00 N ATOM 0 H LYS A 81 -9.051 6.257 12.665 1.00 0.00 H new ATOM 0 HA LYS A 81 -6.982 4.969 14.284 1.00 0.00 H new ATOM 0 HB2 LYS A 81 -9.958 4.366 14.488 1.00 0.00 H new ATOM 0 HB3 LYS A 81 -8.706 3.284 15.065 1.00 0.00 H new ATOM 0 HG2 LYS A 81 -9.050 6.143 16.036 1.00 0.00 H new ATOM 0 HG3 LYS A 81 -9.744 4.747 16.836 1.00 0.00 H new ATOM 0 HD2 LYS A 81 -7.349 3.788 16.920 1.00 0.00 H new ATOM 0 HD3 LYS A 81 -6.801 5.382 16.441 1.00 0.00 H new ATOM 0 HE2 LYS A 81 -8.666 5.054 18.802 1.00 0.00 H new ATOM 0 HE3 LYS A 81 -6.946 4.780 18.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 -7.534 7.054 19.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 -6.525 7.020 18.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 -8.192 7.286 17.973 1.00 0.00 H new ATOM 1260 N TRP A 82 -7.050 2.955 12.729 1.00 0.00 N ATOM 1261 CA TRP A 82 -6.891 1.990 11.646 1.00 0.00 C ATOM 1262 C TRP A 82 -8.247 1.496 11.154 1.00 0.00 C ATOM 1263 O TRP A 82 -9.262 1.665 11.830 1.00 0.00 O ATOM 1264 CB TRP A 82 -6.041 0.807 12.111 1.00 0.00 C ATOM 1265 CG TRP A 82 -4.662 1.201 12.547 1.00 0.00 C ATOM 1266 CD1 TRP A 82 -4.255 1.485 13.820 1.00 0.00 C ATOM 1267 CD2 TRP A 82 -3.510 1.357 11.712 1.00 0.00 C ATOM 1268 NE1 TRP A 82 -2.920 1.808 13.826 1.00 0.00 N ATOM 1269 CE2 TRP A 82 -2.439 1.736 12.545 1.00 0.00 C ATOM 1270 CE3 TRP A 82 -3.278 1.212 10.341 1.00 0.00 C ATOM 1271 CZ2 TRP A 82 -1.159 1.972 12.051 1.00 0.00 C ATOM 1272 CZ3 TRP A 82 -2.007 1.447 9.852 1.00 0.00 C ATOM 1273 CH2 TRP A 82 -0.961 1.823 10.705 1.00 0.00 C ATOM 0 H TRP A 82 -6.452 2.784 13.538 1.00 0.00 H new ATOM 0 HA TRP A 82 -6.385 2.489 10.819 1.00 0.00 H new ATOM 0 HB2 TRP A 82 -6.547 0.308 12.938 1.00 0.00 H new ATOM 0 HB3 TRP A 82 -5.965 0.083 11.300 1.00 0.00 H new ATOM 0 HD1 TRP A 82 -4.890 1.459 14.693 1.00 0.00 H new ATOM 0 HE1 TRP A 82 -2.375 2.061 14.650 1.00 0.00 H new ATOM 0 HE3 TRP A 82 -4.078 0.922 9.676 1.00 0.00 H new ATOM 0 HZ2 TRP A 82 -0.351 2.262 12.706 1.00 0.00 H new ATOM 0 HZ3 TRP A 82 -1.817 1.339 8.794 1.00 0.00 H new ATOM 0 HH2 TRP A 82 0.021 1.999 10.292 1.00 0.00 H new ATOM 1284 N ARG A 83 -8.257 0.885 9.974 1.00 0.00 N ATOM 1285 CA ARG A 83 -9.489 0.367 9.392 1.00 0.00 C ATOM 1286 C ARG A 83 -9.231 -0.940 8.648 1.00 0.00 C ATOM 1287 O ARG A 83 -8.206 -1.097 7.986 1.00 0.00 O ATOM 1288 CB ARG A 83 -10.100 1.396 8.440 1.00 0.00 C ATOM 1289 CG ARG A 83 -11.020 2.392 9.128 1.00 0.00 C ATOM 1290 CD ARG A 83 -11.198 3.652 8.297 1.00 0.00 C ATOM 1291 NE ARG A 83 -12.351 3.561 7.405 1.00 0.00 N ATOM 1292 CZ ARG A 83 -13.602 3.424 7.831 1.00 0.00 C ATOM 1293 NH1 ARG A 83 -13.860 3.363 9.130 1.00 0.00 N ATOM 1294 NH2 ARG A 83 -14.597 3.348 6.957 1.00 0.00 N ATOM 0 H ARG A 83 -7.426 0.737 9.402 1.00 0.00 H new ATOM 0 HA ARG A 83 -10.190 0.171 10.203 1.00 0.00 H new ATOM 0 HB2 ARG A 83 -9.297 1.940 7.942 1.00 0.00 H new ATOM 0 HB3 ARG A 83 -10.660 0.873 7.664 1.00 0.00 H new ATOM 0 HG2 ARG A 83 -11.992 1.930 9.303 1.00 0.00 H new ATOM 0 HG3 ARG A 83 -10.610 2.653 10.104 1.00 0.00 H new ATOM 0 HD2 ARG A 83 -11.319 4.509 8.959 1.00 0.00 H new ATOM 0 HD3 ARG A 83 -10.298 3.828 7.709 1.00 0.00 H new ATOM 0 HE ARG A 83 -12.187 3.605 6.399 1.00 0.00 H new ATOM 0 HH11 ARG A 83 -13.097 3.421 9.805 1.00 0.00 H new ATOM 0 HH12 ARG A 83 -14.821 3.258 9.455 1.00 0.00 H new ATOM 0 HH21 ARG A 83 -14.402 3.395 5.957 1.00 0.00 H new ATOM 0 HH22 ARG A 83 -15.557 3.243 7.285 1.00 0.00 H new ATOM 1308 N SER A 84 -10.169 -1.875 8.763 1.00 0.00 N ATOM 1309 CA SER A 84 -10.041 -3.170 8.105 1.00 0.00 C ATOM 1310 C SER A 84 -10.411 -3.068 6.628 1.00 0.00 C ATOM 1311 O SER A 84 -11.588 -2.995 6.274 1.00 0.00 O ATOM 1312 CB SER A 84 -10.932 -4.206 8.794 1.00 0.00 C ATOM 1313 OG SER A 84 -10.460 -4.497 10.098 1.00 0.00 O ATOM 0 H SER A 84 -11.025 -1.760 9.305 1.00 0.00 H new ATOM 0 HA SER A 84 -9.001 -3.487 8.181 1.00 0.00 H new ATOM 0 HB2 SER A 84 -11.954 -3.832 8.849 1.00 0.00 H new ATOM 0 HB3 SER A 84 -10.958 -5.120 8.201 1.00 0.00 H new ATOM 0 HG SER A 84 -11.047 -5.160 10.518 1.00 0.00 H new