USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=23 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 47 TYR OH : rot -12:sc= 0.47 USER MOD Set 1.2: A 59 GLN : amide:sc= 0.61 K(o=1.1,f=-1.8) USER MOD Set 2.1: A 49 CYS SG : rot -152:sc= -1.43 USER MOD Set 2.2: A 52 CYS SG : rot 129:sc= 0.6 USER MOD Set 2.3: A 55 TYR OH : rot 180:sc= 0.388 USER MOD Set 2.4: A 67 HIS : no HE2:sc= -5.91! C(o=-6.6!,f=-13!) USER MOD Set 2.5: A 70 HIS :FLIP no HD1:sc= -0.235 F(o=-7.4,f=-6.6) USER MOD Set 3.1: A 34 CYS SG : rot 138:sc= -2.95! USER MOD Set 3.2: A 37 CYS SG : rot -61:sc= -0.659! USER MOD Set 3.3: A 58 CYS SG : rot -129:sc= 1.05 USER MOD Set 3.4: A 61 CYS SG : rot 149:sc= -0.477 USER MOD Single : A 35 ASN :FLIP amide:sc= 0.809 F(o=-0.95,f=0.81) USER MOD Single : A 36 ASN : amide:sc= -0.134 X(o=-0.13,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00177) USER MOD Single : A 46 CYS SG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 165:sc= 0.0148 (180deg=0.00166) USER MOD Single : A 50 THR OG1 : rot 180:sc= -0.733 USER MOD Single : A 56 HIS : no HD1:sc= -3.71 K(o=-3.7,f=-5.3!) 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= -1.15 USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 ASN : amide:sc= -0.141 K(o=-0.14,f=-1.6) USER MOD Single : A 80 GLN : amide:sc= -1.83 K(o=-1.8,f=-3!) USER MOD Single : A 81 LYS NZ :NH3+ 151:sc= -0.536 (180deg=-1.32) USER MOD Single : A 84 SER OG : rot 23:sc= 0.667 USER MOD ----------------------------------------------------------------- ATOM 426 N LEU A 30 4.713 11.197 9.058 1.00 0.00 N ATOM 427 CA LEU A 30 5.869 10.307 9.033 1.00 0.00 C ATOM 428 C LEU A 30 5.439 8.850 9.169 1.00 0.00 C ATOM 429 O LEU A 30 5.958 7.972 8.481 1.00 0.00 O ATOM 430 CB LEU A 30 6.842 10.670 10.156 1.00 0.00 C ATOM 431 CG LEU A 30 7.924 11.692 9.803 1.00 0.00 C ATOM 432 CD1 LEU A 30 8.557 12.256 11.066 1.00 0.00 C ATOM 433 CD2 LEU A 30 8.982 11.062 8.909 1.00 0.00 C ATOM 0 HA LEU A 30 6.370 10.430 8.073 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.267 11.056 10.997 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.330 9.757 10.496 1.00 0.00 H new ATOM 0 HG LEU A 30 7.458 12.512 9.257 1.00 0.00 H new ATOM 0 HD11 LEU A 30 9.324 12.981 10.796 1.00 0.00 H new ATOM 0 HD12 LEU A 30 7.792 12.745 11.669 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.009 11.446 11.639 1.00 0.00 H new ATOM 0 HD21 LEU A 30 9.743 11.804 8.668 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.444 10.223 9.428 1.00 0.00 H new ATOM 0 HD23 LEU A 30 8.517 10.708 7.989 1.00 0.00 H new ATOM 445 N GLY A 31 4.484 8.602 10.060 1.00 0.00 N ATOM 446 CA GLY A 31 3.998 7.250 10.268 1.00 0.00 C ATOM 447 C GLY A 31 5.088 6.210 10.105 1.00 0.00 C ATOM 448 O GLY A 31 6.024 6.153 10.903 1.00 0.00 O ATOM 0 H GLY A 31 4.038 9.312 10.641 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.571 7.171 11.268 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.195 7.043 9.561 1.00 0.00 H new ATOM 452 N ILE A 32 4.967 5.385 9.071 1.00 0.00 N ATOM 453 CA ILE A 32 5.950 4.342 8.807 1.00 0.00 C ATOM 454 C ILE A 32 6.197 4.185 7.310 1.00 0.00 C ATOM 455 O ILE A 32 5.276 4.236 6.495 1.00 0.00 O ATOM 456 CB ILE A 32 5.502 2.987 9.386 1.00 0.00 C ATOM 457 CG1 ILE A 32 5.330 3.088 10.903 1.00 0.00 C ATOM 458 CG2 ILE A 32 6.508 1.902 9.033 1.00 0.00 C ATOM 459 CD1 ILE A 32 4.324 2.108 11.464 1.00 0.00 C ATOM 0 H ILE A 32 4.198 5.419 8.402 1.00 0.00 H new ATOM 0 HA ILE A 32 6.875 4.649 9.295 1.00 0.00 H new ATOM 0 HB ILE A 32 4.540 2.721 8.947 1.00 0.00 H new ATOM 0 HG12 ILE A 32 6.295 2.920 11.382 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.020 4.101 11.159 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.178 0.950 9.449 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.586 1.817 7.949 1.00 0.00 H new ATOM 0 HG23 ILE A 32 7.482 2.161 9.447 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.254 2.237 12.544 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.348 2.290 11.013 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.643 1.090 11.240 1.00 0.00 H new ATOM 471 N PRO A 33 7.471 3.988 6.939 1.00 0.00 N ATOM 472 CA PRO A 33 7.869 3.818 5.538 1.00 0.00 C ATOM 473 C PRO A 33 7.392 2.491 4.957 1.00 0.00 C ATOM 474 O PRO A 33 7.005 1.583 5.693 1.00 0.00 O ATOM 475 CB PRO A 33 9.398 3.856 5.597 1.00 0.00 C ATOM 476 CG PRO A 33 9.735 3.417 6.980 1.00 0.00 C ATOM 477 CD PRO A 33 8.620 3.916 7.857 1.00 0.00 C ATOM 0 HA PRO A 33 7.434 4.583 4.895 1.00 0.00 H new ATOM 0 HB2 PRO A 33 9.839 3.193 4.853 1.00 0.00 H new ATOM 0 HB3 PRO A 33 9.777 4.858 5.396 1.00 0.00 H new ATOM 0 HG2 PRO A 33 9.819 2.332 7.035 1.00 0.00 H new ATOM 0 HG3 PRO A 33 10.694 3.827 7.297 1.00 0.00 H new ATOM 0 HD2 PRO A 33 8.428 3.238 8.688 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.852 4.890 8.287 1.00 0.00 H new ATOM 485 N CYS A 34 7.421 2.386 3.633 1.00 0.00 N ATOM 486 CA CYS A 34 6.991 1.170 2.952 1.00 0.00 C ATOM 487 C CYS A 34 8.041 0.071 3.088 1.00 0.00 C ATOM 488 O CYS A 34 9.238 0.346 3.155 1.00 0.00 O ATOM 489 CB CYS A 34 6.725 1.456 1.473 1.00 0.00 C ATOM 490 SG CYS A 34 5.822 0.130 0.610 1.00 0.00 S ATOM 0 H CYS A 34 7.738 3.129 3.010 1.00 0.00 H new ATOM 0 HA CYS A 34 6.068 0.827 3.421 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.156 2.382 1.390 1.00 0.00 H new ATOM 0 HB3 CYS A 34 7.677 1.620 0.969 1.00 0.00 H new ATOM 0 HG CYS A 34 4.918 0.653 -0.164 1.00 0.00 H new ATOM 495 N ASN A 35 7.582 -1.176 3.128 1.00 0.00 N ATOM 496 CA ASN A 35 8.480 -2.318 3.256 1.00 0.00 C ATOM 497 C ASN A 35 8.828 -2.892 1.886 1.00 0.00 C ATOM 498 O ASN A 35 9.720 -3.730 1.762 1.00 0.00 O ATOM 499 CB ASN A 35 7.842 -3.400 4.129 1.00 0.00 C ATOM 500 CG ASN A 35 8.872 -4.322 4.752 1.00 0.00 C ATOM 501 OD1 ASN A 35 8.849 -4.426 6.075 1.00 0.00 O flip ATOM 502 ND2 ASN A 35 9.678 -4.934 4.051 1.00 0.00 N flip ATOM 0 H ASN A 35 6.593 -1.421 3.074 1.00 0.00 H new ATOM 0 HA ASN A 35 9.399 -1.975 3.730 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.257 -2.928 4.918 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.150 -3.988 3.526 1.00 0.00 H new ATOM 0 HD21 ASN A 35 9.659 -4.824 3.037 1.00 0.00 H new ATOM 0 HD22 ASN A 35 10.365 -5.551 4.484 1.00 0.00 H new ATOM 509 N ASN A 36 8.116 -2.436 0.861 1.00 0.00 N ATOM 510 CA ASN A 36 8.349 -2.905 -0.501 1.00 0.00 C ATOM 511 C ASN A 36 9.179 -1.896 -1.289 1.00 0.00 C ATOM 512 O ASN A 36 10.358 -2.123 -1.562 1.00 0.00 O ATOM 513 CB ASN A 36 7.017 -3.153 -1.212 1.00 0.00 C ATOM 514 CG ASN A 36 7.164 -4.073 -2.408 1.00 0.00 C ATOM 515 OD1 ASN A 36 6.819 -5.253 -2.343 1.00 0.00 O ATOM 516 ND2 ASN A 36 7.677 -3.536 -3.509 1.00 0.00 N ATOM 0 H ASN A 36 7.373 -1.742 0.947 1.00 0.00 H new ATOM 0 HA ASN A 36 8.904 -3.842 -0.446 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.307 -3.587 -0.508 1.00 0.00 H new ATOM 0 HB3 ASN A 36 6.599 -2.201 -1.539 1.00 0.00 H new ATOM 0 HD21 ASN A 36 7.799 -4.106 -4.346 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.949 -2.553 -3.518 1.00 0.00 H new ATOM 523 N CYS A 37 8.556 -0.780 -1.651 1.00 0.00 N ATOM 524 CA CYS A 37 9.235 0.265 -2.407 1.00 0.00 C ATOM 525 C CYS A 37 10.148 1.087 -1.501 1.00 0.00 C ATOM 526 O CYS A 37 11.120 1.687 -1.960 1.00 0.00 O ATOM 527 CB CYS A 37 8.213 1.180 -3.085 1.00 0.00 C ATOM 528 SG CYS A 37 7.312 2.268 -1.935 1.00 0.00 S ATOM 0 H CYS A 37 7.581 -0.576 -1.433 1.00 0.00 H new ATOM 0 HA CYS A 37 9.847 -0.214 -3.171 1.00 0.00 H new ATOM 0 HB2 CYS A 37 8.726 1.795 -3.824 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.494 0.565 -3.626 1.00 0.00 H new ATOM 0 HG CYS A 37 6.654 1.544 -1.079 1.00 0.00 H new ATOM 533 N LYS A 38 9.827 1.109 -0.212 1.00 0.00 N ATOM 534 CA LYS A 38 10.617 1.855 0.761 1.00 0.00 C ATOM 535 C LYS A 38 10.466 3.357 0.548 1.00 0.00 C ATOM 536 O LYS A 38 11.443 4.103 0.604 1.00 0.00 O ATOM 537 CB LYS A 38 12.093 1.461 0.659 1.00 0.00 C ATOM 538 CG LYS A 38 12.325 -0.040 0.683 1.00 0.00 C ATOM 539 CD LYS A 38 11.907 -0.648 2.011 1.00 0.00 C ATOM 540 CE LYS A 38 12.711 -1.899 2.329 1.00 0.00 C ATOM 541 NZ LYS A 38 12.526 -2.333 3.742 1.00 0.00 N ATOM 0 H LYS A 38 9.025 0.619 0.184 1.00 0.00 H new ATOM 0 HA LYS A 38 10.248 1.608 1.757 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.506 1.869 -0.263 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.640 1.918 1.484 1.00 0.00 H new ATOM 0 HG2 LYS A 38 11.764 -0.509 -0.125 1.00 0.00 H new ATOM 0 HG3 LYS A 38 13.379 -0.249 0.502 1.00 0.00 H new ATOM 0 HD2 LYS A 38 12.042 0.085 2.806 1.00 0.00 H new ATOM 0 HD3 LYS A 38 10.846 -0.894 1.982 1.00 0.00 H new ATOM 0 HE2 LYS A 38 12.410 -2.704 1.659 1.00 0.00 H new ATOM 0 HE3 LYS A 38 13.768 -1.708 2.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 13.090 -3.189 3.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 12.837 -1.574 4.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 11.521 -2.539 3.913 1.00 0.00 H new ATOM 555 N GLN A 39 9.234 3.795 0.304 1.00 0.00 N ATOM 556 CA GLN A 39 8.956 5.209 0.083 1.00 0.00 C ATOM 557 C GLN A 39 8.786 5.943 1.409 1.00 0.00 C ATOM 558 O GLN A 39 7.922 5.599 2.215 1.00 0.00 O ATOM 559 CB GLN A 39 7.698 5.375 -0.770 1.00 0.00 C ATOM 560 CG GLN A 39 7.432 6.813 -1.189 1.00 0.00 C ATOM 561 CD GLN A 39 6.721 6.910 -2.524 1.00 0.00 C ATOM 562 OE1 GLN A 39 7.322 7.275 -3.535 1.00 0.00 O ATOM 563 NE2 GLN A 39 5.434 6.583 -2.535 1.00 0.00 N ATOM 0 H GLN A 39 8.414 3.191 0.255 1.00 0.00 H new ATOM 0 HA GLN A 39 9.805 5.643 -0.446 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.790 4.756 -1.663 1.00 0.00 H new ATOM 0 HB3 GLN A 39 6.839 5.003 -0.212 1.00 0.00 H new ATOM 0 HG2 GLN A 39 6.830 7.305 -0.425 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.378 7.352 -1.245 1.00 0.00 H new ATOM 0 HE21 GLN A 39 4.976 6.286 -1.673 1.00 0.00 H new ATOM 0 HE22 GLN A 39 4.904 6.629 -3.405 1.00 0.00 H new ATOM 572 N PHE A 40 9.618 6.957 1.629 1.00 0.00 N ATOM 573 CA PHE A 40 9.561 7.739 2.858 1.00 0.00 C ATOM 574 C PHE A 40 9.934 9.195 2.593 1.00 0.00 C ATOM 575 O PHE A 40 10.977 9.500 2.014 1.00 0.00 O ATOM 576 CB PHE A 40 10.498 7.144 3.911 1.00 0.00 C ATOM 577 CG PHE A 40 9.989 7.287 5.316 1.00 0.00 C ATOM 578 CD1 PHE A 40 8.688 6.933 5.635 1.00 0.00 C ATOM 579 CD2 PHE A 40 10.811 7.776 6.319 1.00 0.00 C ATOM 580 CE1 PHE A 40 8.216 7.063 6.928 1.00 0.00 C ATOM 581 CE2 PHE A 40 10.345 7.908 7.613 1.00 0.00 C ATOM 582 CZ PHE A 40 9.045 7.552 7.918 1.00 0.00 C ATOM 0 H PHE A 40 10.339 7.256 0.972 1.00 0.00 H new ATOM 0 HA PHE A 40 8.538 7.706 3.233 1.00 0.00 H new ATOM 0 HB2 PHE A 40 10.650 6.087 3.694 1.00 0.00 H new ATOM 0 HB3 PHE A 40 11.471 7.628 3.835 1.00 0.00 H new ATOM 0 HD1 PHE A 40 8.035 6.551 4.864 1.00 0.00 H new ATOM 0 HD2 PHE A 40 11.828 8.057 6.086 1.00 0.00 H new ATOM 0 HE1 PHE A 40 7.200 6.782 7.163 1.00 0.00 H new ATOM 0 HE2 PHE A 40 10.996 8.289 8.386 1.00 0.00 H new ATOM 0 HZ PHE A 40 8.678 7.656 8.928 1.00 0.00 H new ATOM 592 N PRO A 41 9.062 10.117 3.027 1.00 0.00 N ATOM 593 CA PRO A 41 7.817 9.766 3.717 1.00 0.00 C ATOM 594 C PRO A 41 6.805 9.105 2.788 1.00 0.00 C ATOM 595 O PRO A 41 6.957 9.137 1.566 1.00 0.00 O ATOM 596 CB PRO A 41 7.290 11.118 4.206 1.00 0.00 C ATOM 597 CG PRO A 41 7.877 12.115 3.269 1.00 0.00 C ATOM 598 CD PRO A 41 9.223 11.573 2.877 1.00 0.00 C ATOM 0 HA PRO A 41 7.984 9.043 4.515 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.201 11.149 4.185 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.595 11.313 5.234 1.00 0.00 H new ATOM 0 HG2 PRO A 41 7.241 12.250 2.394 1.00 0.00 H new ATOM 0 HG3 PRO A 41 7.973 13.090 3.747 1.00 0.00 H new ATOM 0 HD2 PRO A 41 9.483 11.845 1.854 1.00 0.00 H new ATOM 0 HD3 PRO A 41 10.014 11.958 3.520 1.00 0.00 H new ATOM 606 N ILE A 42 5.774 8.506 3.374 1.00 0.00 N ATOM 607 CA ILE A 42 4.737 7.838 2.597 1.00 0.00 C ATOM 608 C ILE A 42 3.588 8.789 2.282 1.00 0.00 C ATOM 609 O ILE A 42 2.783 9.115 3.154 1.00 0.00 O ATOM 610 CB ILE A 42 4.182 6.608 3.339 1.00 0.00 C ATOM 611 CG1 ILE A 42 5.201 5.467 3.312 1.00 0.00 C ATOM 612 CG2 ILE A 42 2.866 6.164 2.718 1.00 0.00 C ATOM 613 CD1 ILE A 42 4.657 4.159 3.843 1.00 0.00 C ATOM 0 H ILE A 42 5.634 8.469 4.384 1.00 0.00 H new ATOM 0 HA ILE A 42 5.201 7.512 1.666 1.00 0.00 H new ATOM 0 HB ILE A 42 3.997 6.881 4.378 1.00 0.00 H new ATOM 0 HG12 ILE A 42 5.543 5.320 2.287 1.00 0.00 H new ATOM 0 HG13 ILE A 42 6.072 5.755 3.900 1.00 0.00 H new ATOM 0 HG21 ILE A 42 2.486 5.294 3.253 1.00 0.00 H new ATOM 0 HG22 ILE A 42 2.141 6.975 2.783 1.00 0.00 H new ATOM 0 HG23 ILE A 42 3.027 5.905 1.672 1.00 0.00 H new ATOM 0 HD11 ILE A 42 5.433 3.395 3.794 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.341 4.290 4.878 1.00 0.00 H new ATOM 0 HD13 ILE A 42 3.804 3.848 3.240 1.00 0.00 H new ATOM 625 N GLU A 43 3.517 9.230 1.030 1.00 0.00 N ATOM 626 CA GLU A 43 2.464 10.143 0.601 1.00 0.00 C ATOM 627 C GLU A 43 1.093 9.484 0.713 1.00 0.00 C ATOM 628 O GLU A 43 0.202 9.991 1.394 1.00 0.00 O ATOM 629 CB GLU A 43 2.708 10.596 -0.840 1.00 0.00 C ATOM 630 CG GLU A 43 4.050 11.279 -1.045 1.00 0.00 C ATOM 631 CD GLU A 43 4.119 12.642 -0.383 1.00 0.00 C ATOM 632 OE1 GLU A 43 3.963 12.707 0.855 1.00 0.00 O ATOM 633 OE2 GLU A 43 4.327 13.641 -1.101 1.00 0.00 O ATOM 0 H GLU A 43 4.175 8.970 0.296 1.00 0.00 H new ATOM 0 HA GLU A 43 2.484 11.013 1.257 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.646 9.730 -1.499 1.00 0.00 H new ATOM 0 HB3 GLU A 43 1.913 11.280 -1.136 1.00 0.00 H new ATOM 0 HG2 GLU A 43 4.841 10.645 -0.645 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.238 11.388 -2.113 1.00 0.00 H new ATOM 640 N GLY A 44 0.931 8.350 0.038 1.00 0.00 N ATOM 641 CA GLY A 44 -0.334 7.640 0.074 1.00 0.00 C ATOM 642 C GLY A 44 -0.702 7.181 1.471 1.00 0.00 C ATOM 643 O GLY A 44 0.042 7.410 2.425 1.00 0.00 O ATOM 0 H GLY A 44 1.653 7.911 -0.533 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -1.122 8.287 -0.312 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.280 6.775 -0.587 1.00 0.00 H new ATOM 647 N LYS A 45 -1.855 6.532 1.595 1.00 0.00 N ATOM 648 CA LYS A 45 -2.322 6.040 2.886 1.00 0.00 C ATOM 649 C LYS A 45 -1.253 5.188 3.562 1.00 0.00 C ATOM 650 O LYS A 45 -0.171 4.981 3.012 1.00 0.00 O ATOM 651 CB LYS A 45 -3.604 5.223 2.710 1.00 0.00 C ATOM 652 CG LYS A 45 -4.873 6.053 2.809 1.00 0.00 C ATOM 653 CD LYS A 45 -5.288 6.266 4.255 1.00 0.00 C ATOM 654 CE LYS A 45 -6.249 7.437 4.392 1.00 0.00 C ATOM 655 NZ LYS A 45 -7.546 7.173 3.708 1.00 0.00 N ATOM 0 H LYS A 45 -2.484 6.334 0.816 1.00 0.00 H new ATOM 0 HA LYS A 45 -2.531 6.901 3.521 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.579 4.728 1.739 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -3.632 4.439 3.467 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -4.716 7.019 2.329 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -5.678 5.555 2.268 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -5.760 5.360 4.637 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -4.403 6.446 4.866 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -6.429 7.637 5.448 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -5.792 8.333 3.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -8.179 7.987 3.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -7.379 7.024 2.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -7.986 6.323 4.115 1.00 0.00 H new ATOM 669 N CYS A 46 -1.564 4.695 4.756 1.00 0.00 N ATOM 670 CA CYS A 46 -0.629 3.864 5.507 1.00 0.00 C ATOM 671 C CYS A 46 -1.222 2.484 5.774 1.00 0.00 C ATOM 672 O CYS A 46 -2.194 2.348 6.517 1.00 0.00 O ATOM 673 CB CYS A 46 -0.263 4.539 6.829 1.00 0.00 C ATOM 674 SG CYS A 46 1.140 5.674 6.714 1.00 0.00 S ATOM 0 H CYS A 46 -2.456 4.856 5.225 1.00 0.00 H new ATOM 0 HA CYS A 46 0.273 3.742 4.908 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -1.130 5.087 7.197 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -0.035 3.770 7.567 1.00 0.00 H new ATOM 0 HG CYS A 46 1.372 6.197 7.881 1.00 0.00 H new ATOM 680 N TYR A 47 -0.632 1.464 5.161 1.00 0.00 N ATOM 681 CA TYR A 47 -1.104 0.095 5.330 1.00 0.00 C ATOM 682 C TYR A 47 -0.052 -0.763 6.026 1.00 0.00 C ATOM 683 O TYR A 47 1.150 -0.546 5.864 1.00 0.00 O ATOM 684 CB TYR A 47 -1.459 -0.515 3.973 1.00 0.00 C ATOM 685 CG TYR A 47 -2.482 0.285 3.198 1.00 0.00 C ATOM 686 CD1 TYR A 47 -2.110 1.412 2.476 1.00 0.00 C ATOM 687 CD2 TYR A 47 -3.821 -0.087 3.189 1.00 0.00 C ATOM 688 CE1 TYR A 47 -3.042 2.146 1.768 1.00 0.00 C ATOM 689 CE2 TYR A 47 -4.760 0.640 2.482 1.00 0.00 C ATOM 690 CZ TYR A 47 -4.365 1.756 1.774 1.00 0.00 C ATOM 691 OH TYR A 47 -5.296 2.484 1.069 1.00 0.00 O ATOM 0 H TYR A 47 0.174 1.559 4.543 1.00 0.00 H new ATOM 0 HA TYR A 47 -1.997 0.120 5.955 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -0.552 -0.604 3.376 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -1.840 -1.525 4.126 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -1.075 1.720 2.468 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -4.133 -0.959 3.744 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.736 3.020 1.213 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.796 0.336 2.484 1.00 0.00 H new ATOM 0 HH TYR A 47 -4.901 3.335 0.787 1.00 0.00 H new ATOM 701 N LYS A 48 -0.512 -1.739 6.801 1.00 0.00 N ATOM 702 CA LYS A 48 0.388 -2.633 7.521 1.00 0.00 C ATOM 703 C LYS A 48 -0.204 -4.035 7.621 1.00 0.00 C ATOM 704 O LYS A 48 -1.409 -4.200 7.812 1.00 0.00 O ATOM 705 CB LYS A 48 0.669 -2.086 8.922 1.00 0.00 C ATOM 706 CG LYS A 48 -0.471 -2.306 9.901 1.00 0.00 C ATOM 707 CD LYS A 48 -0.284 -1.487 11.168 1.00 0.00 C ATOM 708 CE LYS A 48 -0.873 -2.192 12.380 1.00 0.00 C ATOM 709 NZ LYS A 48 -0.549 -1.481 13.647 1.00 0.00 N ATOM 0 H LYS A 48 -1.503 -1.931 6.947 1.00 0.00 H new ATOM 0 HA LYS A 48 1.324 -2.691 6.965 1.00 0.00 H new ATOM 0 HB2 LYS A 48 1.569 -2.559 9.314 1.00 0.00 H new ATOM 0 HB3 LYS A 48 0.875 -1.018 8.851 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.415 -2.036 9.428 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -0.534 -3.364 10.156 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.778 -1.306 11.332 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.758 -0.513 11.046 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -1.955 -2.262 12.269 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -0.491 -3.212 12.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -1.163 -1.832 14.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 0.446 -1.653 13.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.703 -0.460 13.521 1.00 0.00 H new ATOM 723 N CYS A 49 0.652 -5.044 7.492 1.00 0.00 N ATOM 724 CA CYS A 49 0.215 -6.433 7.569 1.00 0.00 C ATOM 725 C CYS A 49 0.009 -6.859 9.020 1.00 0.00 C ATOM 726 O CYS A 49 0.902 -6.710 9.855 1.00 0.00 O ATOM 727 CB CYS A 49 1.238 -7.350 6.896 1.00 0.00 C ATOM 728 SG CYS A 49 0.691 -9.079 6.730 1.00 0.00 S ATOM 0 H CYS A 49 1.653 -4.925 7.334 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.737 -6.518 7.046 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.467 -6.956 5.906 1.00 0.00 H new ATOM 0 HB3 CYS A 49 2.164 -7.327 7.470 1.00 0.00 H new ATOM 0 HG CYS A 49 1.728 -9.863 6.721 1.00 0.00 H new ATOM 733 N THR A 50 -1.173 -7.391 9.313 1.00 0.00 N ATOM 734 CA THR A 50 -1.497 -7.838 10.661 1.00 0.00 C ATOM 735 C THR A 50 -1.068 -9.285 10.879 1.00 0.00 C ATOM 736 O THR A 50 -1.348 -9.874 11.922 1.00 0.00 O ATOM 737 CB THR A 50 -3.006 -7.714 10.948 1.00 0.00 C ATOM 738 OG1 THR A 50 -3.728 -8.703 10.207 1.00 0.00 O ATOM 739 CG2 THR A 50 -3.513 -6.327 10.581 1.00 0.00 C ATOM 0 H THR A 50 -1.922 -7.523 8.634 1.00 0.00 H new ATOM 0 HA THR A 50 -0.950 -7.192 11.347 1.00 0.00 H new ATOM 0 HB THR A 50 -3.166 -7.872 12.015 1.00 0.00 H new ATOM 0 HG1 THR A 50 -4.686 -8.619 10.396 1.00 0.00 H new ATOM 0 HG21 THR A 50 -4.580 -6.262 10.792 1.00 0.00 H new ATOM 0 HG22 THR A 50 -2.981 -5.578 11.168 1.00 0.00 H new ATOM 0 HG23 THR A 50 -3.341 -6.146 9.520 1.00 0.00 H new ATOM 747 N GLU A 51 -0.387 -9.851 9.887 1.00 0.00 N ATOM 748 CA GLU A 51 0.080 -11.230 9.972 1.00 0.00 C ATOM 749 C GLU A 51 1.605 -11.288 9.967 1.00 0.00 C ATOM 750 O GLU A 51 2.203 -12.226 10.496 1.00 0.00 O ATOM 751 CB GLU A 51 -0.477 -12.052 8.809 1.00 0.00 C ATOM 752 CG GLU A 51 -1.995 -12.096 8.766 1.00 0.00 C ATOM 753 CD GLU A 51 -2.525 -13.374 8.146 1.00 0.00 C ATOM 754 OE1 GLU A 51 -2.524 -13.476 6.902 1.00 0.00 O ATOM 755 OE2 GLU A 51 -2.940 -14.274 8.907 1.00 0.00 O ATOM 0 H GLU A 51 -0.147 -9.377 9.017 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.279 -11.652 10.910 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -0.107 -11.636 7.872 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -0.094 -13.070 8.879 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -2.386 -11.999 9.779 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -2.363 -11.241 8.198 1.00 0.00 H new ATOM 762 N CYS A 52 2.228 -10.281 9.365 1.00 0.00 N ATOM 763 CA CYS A 52 3.683 -10.217 9.289 1.00 0.00 C ATOM 764 C CYS A 52 4.251 -9.378 10.431 1.00 0.00 C ATOM 765 O CYS A 52 3.520 -8.955 11.326 1.00 0.00 O ATOM 766 CB CYS A 52 4.119 -9.630 7.945 1.00 0.00 C ATOM 767 SG CYS A 52 4.120 -10.831 6.575 1.00 0.00 S ATOM 0 H CYS A 52 1.748 -9.497 8.922 1.00 0.00 H new ATOM 0 HA CYS A 52 4.072 -11.231 9.378 1.00 0.00 H new ATOM 0 HB2 CYS A 52 3.456 -8.804 7.689 1.00 0.00 H new ATOM 0 HB3 CYS A 52 5.121 -9.214 8.050 1.00 0.00 H new ATOM 0 HG CYS A 52 3.449 -10.347 5.573 1.00 0.00 H new ATOM 772 N ILE A 53 5.558 -9.143 10.391 1.00 0.00 N ATOM 773 CA ILE A 53 6.223 -8.355 11.420 1.00 0.00 C ATOM 774 C ILE A 53 6.789 -7.061 10.843 1.00 0.00 C ATOM 775 O ILE A 53 7.354 -7.054 9.750 1.00 0.00 O ATOM 776 CB ILE A 53 7.363 -9.147 12.088 1.00 0.00 C ATOM 777 CG1 ILE A 53 6.831 -10.462 12.662 1.00 0.00 C ATOM 778 CG2 ILE A 53 8.019 -8.314 13.178 1.00 0.00 C ATOM 779 CD1 ILE A 53 5.775 -10.273 13.728 1.00 0.00 C ATOM 0 H ILE A 53 6.177 -9.487 9.657 1.00 0.00 H new ATOM 0 HA ILE A 53 5.469 -8.117 12.170 1.00 0.00 H new ATOM 0 HB ILE A 53 8.115 -9.379 11.334 1.00 0.00 H new ATOM 0 HG12 ILE A 53 6.415 -11.061 11.852 1.00 0.00 H new ATOM 0 HG13 ILE A 53 7.662 -11.028 13.082 1.00 0.00 H new ATOM 0 HG21 ILE A 53 8.822 -8.888 13.640 1.00 0.00 H new ATOM 0 HG22 ILE A 53 8.428 -7.402 12.743 1.00 0.00 H new ATOM 0 HG23 ILE A 53 7.277 -8.054 13.933 1.00 0.00 H new ATOM 0 HD11 ILE A 53 5.444 -11.247 14.089 1.00 0.00 H new ATOM 0 HD12 ILE A 53 6.193 -9.701 14.557 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.926 -9.734 13.307 1.00 0.00 H new ATOM 791 N GLU A 54 6.633 -5.970 11.586 1.00 0.00 N ATOM 792 CA GLU A 54 7.130 -4.671 11.148 1.00 0.00 C ATOM 793 C GLU A 54 6.960 -4.504 9.640 1.00 0.00 C ATOM 794 O GLU A 54 7.831 -3.958 8.963 1.00 0.00 O ATOM 795 CB GLU A 54 8.603 -4.509 11.527 1.00 0.00 C ATOM 796 CG GLU A 54 9.536 -5.417 10.744 1.00 0.00 C ATOM 797 CD GLU A 54 10.960 -5.379 11.265 1.00 0.00 C ATOM 798 OE1 GLU A 54 11.400 -4.299 11.711 1.00 0.00 O ATOM 799 OE2 GLU A 54 11.634 -6.430 11.226 1.00 0.00 O ATOM 0 H GLU A 54 6.167 -5.960 12.493 1.00 0.00 H new ATOM 0 HA GLU A 54 6.546 -3.899 11.650 1.00 0.00 H new ATOM 0 HB2 GLU A 54 8.899 -3.472 11.366 1.00 0.00 H new ATOM 0 HB3 GLU A 54 8.720 -4.713 12.591 1.00 0.00 H new ATOM 0 HG2 GLU A 54 9.164 -6.440 10.789 1.00 0.00 H new ATOM 0 HG3 GLU A 54 9.529 -5.121 9.695 1.00 0.00 H new ATOM 806 N TYR A 55 5.832 -4.979 9.122 1.00 0.00 N ATOM 807 CA TYR A 55 5.549 -4.886 7.695 1.00 0.00 C ATOM 808 C TYR A 55 4.515 -3.800 7.415 1.00 0.00 C ATOM 809 O TYR A 55 3.386 -3.860 7.903 1.00 0.00 O ATOM 810 CB TYR A 55 5.048 -6.231 7.164 1.00 0.00 C ATOM 811 CG TYR A 55 5.367 -6.462 5.704 1.00 0.00 C ATOM 812 CD1 TYR A 55 4.534 -5.973 4.705 1.00 0.00 C ATOM 813 CD2 TYR A 55 6.501 -7.168 5.324 1.00 0.00 C ATOM 814 CE1 TYR A 55 4.820 -6.183 3.370 1.00 0.00 C ATOM 815 CE2 TYR A 55 6.797 -7.381 3.991 1.00 0.00 C ATOM 816 CZ TYR A 55 5.953 -6.887 3.018 1.00 0.00 C ATOM 817 OH TYR A 55 6.243 -7.096 1.690 1.00 0.00 O ATOM 0 H TYR A 55 5.100 -5.432 9.669 1.00 0.00 H new ATOM 0 HA TYR A 55 6.475 -4.623 7.183 1.00 0.00 H new ATOM 0 HB2 TYR A 55 5.490 -7.033 7.755 1.00 0.00 H new ATOM 0 HB3 TYR A 55 3.969 -6.289 7.305 1.00 0.00 H new ATOM 0 HD1 TYR A 55 3.648 -5.419 4.977 1.00 0.00 H new ATOM 0 HD2 TYR A 55 7.163 -7.557 6.083 1.00 0.00 H new ATOM 0 HE1 TYR A 55 4.160 -5.798 2.606 1.00 0.00 H new ATOM 0 HE2 TYR A 55 7.684 -7.931 3.713 1.00 0.00 H new ATOM 0 HH TYR A 55 7.075 -7.608 1.614 1.00 0.00 H new ATOM 827 N HIS A 56 4.909 -2.806 6.625 1.00 0.00 N ATOM 828 CA HIS A 56 4.017 -1.705 6.277 1.00 0.00 C ATOM 829 C HIS A 56 4.198 -1.299 4.818 1.00 0.00 C ATOM 830 O HIS A 56 5.321 -1.105 4.351 1.00 0.00 O ATOM 831 CB HIS A 56 4.275 -0.505 7.188 1.00 0.00 C ATOM 832 CG HIS A 56 4.530 -0.881 8.616 1.00 0.00 C ATOM 833 ND1 HIS A 56 5.753 -1.324 9.071 1.00 0.00 N ATOM 834 CD2 HIS A 56 3.709 -0.875 9.693 1.00 0.00 C ATOM 835 CE1 HIS A 56 5.674 -1.577 10.365 1.00 0.00 C ATOM 836 NE2 HIS A 56 4.445 -1.312 10.767 1.00 0.00 N ATOM 0 H HIS A 56 5.840 -2.740 6.214 1.00 0.00 H new ATOM 0 HA HIS A 56 2.990 -2.044 6.416 1.00 0.00 H new ATOM 0 HB2 HIS A 56 5.132 0.051 6.809 1.00 0.00 H new ATOM 0 HB3 HIS A 56 3.416 0.165 7.145 1.00 0.00 H new ATOM 0 HD2 HIS A 56 2.670 -0.581 9.705 1.00 0.00 H new ATOM 0 HE1 HIS A 56 6.478 -1.939 10.988 1.00 0.00 H new ATOM 0 HE2 HIS A 56 4.098 -1.415 11.721 1.00 0.00 H new ATOM 844 N LEU A 57 3.086 -1.173 4.102 1.00 0.00 N ATOM 845 CA LEU A 57 3.122 -0.791 2.694 1.00 0.00 C ATOM 846 C LEU A 57 2.513 0.592 2.490 1.00 0.00 C ATOM 847 O LEU A 57 2.094 1.245 3.447 1.00 0.00 O ATOM 848 CB LEU A 57 2.373 -1.821 1.847 1.00 0.00 C ATOM 849 CG LEU A 57 3.152 -3.085 1.482 1.00 0.00 C ATOM 850 CD1 LEU A 57 2.227 -4.125 0.871 1.00 0.00 C ATOM 851 CD2 LEU A 57 4.289 -2.753 0.526 1.00 0.00 C ATOM 0 H LEU A 57 2.149 -1.330 4.473 1.00 0.00 H new ATOM 0 HA LEU A 57 4.165 -0.759 2.378 1.00 0.00 H new ATOM 0 HB2 LEU A 57 1.471 -2.116 2.384 1.00 0.00 H new ATOM 0 HB3 LEU A 57 2.051 -1.338 0.925 1.00 0.00 H new ATOM 0 HG LEU A 57 3.580 -3.501 2.394 1.00 0.00 H new ATOM 0 HD11 LEU A 57 2.800 -5.017 0.618 1.00 0.00 H new ATOM 0 HD12 LEU A 57 1.448 -4.385 1.588 1.00 0.00 H new ATOM 0 HD13 LEU A 57 1.769 -3.720 -0.031 1.00 0.00 H new ATOM 0 HD21 LEU A 57 4.833 -3.664 0.277 1.00 0.00 H new ATOM 0 HD22 LEU A 57 3.882 -2.313 -0.384 1.00 0.00 H new ATOM 0 HD23 LEU A 57 4.968 -2.044 1.000 1.00 0.00 H new ATOM 863 N CYS A 58 2.464 1.033 1.238 1.00 0.00 N ATOM 864 CA CYS A 58 1.905 2.338 0.906 1.00 0.00 C ATOM 865 C CYS A 58 0.778 2.203 -0.113 1.00 0.00 C ATOM 866 O CYS A 58 0.823 1.343 -0.992 1.00 0.00 O ATOM 867 CB CYS A 58 2.996 3.260 0.358 1.00 0.00 C ATOM 868 SG CYS A 58 3.764 2.668 -1.183 1.00 0.00 S ATOM 0 H CYS A 58 2.805 0.505 0.435 1.00 0.00 H new ATOM 0 HA CYS A 58 1.496 2.773 1.818 1.00 0.00 H new ATOM 0 HB2 CYS A 58 2.568 4.247 0.182 1.00 0.00 H new ATOM 0 HB3 CYS A 58 3.771 3.379 1.115 1.00 0.00 H new ATOM 0 HG CYS A 58 5.057 2.672 -1.053 1.00 0.00 H new ATOM 873 N GLN A 59 -0.231 3.060 0.012 1.00 0.00 N ATOM 874 CA GLN A 59 -1.370 3.036 -0.899 1.00 0.00 C ATOM 875 C GLN A 59 -0.936 2.630 -2.303 1.00 0.00 C ATOM 876 O GLN A 59 -1.623 1.864 -2.978 1.00 0.00 O ATOM 877 CB GLN A 59 -2.047 4.407 -0.938 1.00 0.00 C ATOM 878 CG GLN A 59 -3.122 4.525 -2.007 1.00 0.00 C ATOM 879 CD GLN A 59 -4.379 3.752 -1.658 1.00 0.00 C ATOM 880 OE1 GLN A 59 -5.235 4.238 -0.918 1.00 0.00 O ATOM 881 NE2 GLN A 59 -4.497 2.542 -2.191 1.00 0.00 N ATOM 0 H GLN A 59 -0.283 3.779 0.734 1.00 0.00 H new ATOM 0 HA GLN A 59 -2.082 2.297 -0.531 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -2.491 4.611 0.036 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -1.290 5.172 -1.110 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -3.374 5.576 -2.149 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -2.727 4.161 -2.956 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -3.763 2.179 -2.799 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -5.322 1.976 -1.993 1.00 0.00 H new ATOM 890 N GLU A 60 0.209 3.150 -2.737 1.00 0.00 N ATOM 891 CA GLU A 60 0.733 2.842 -4.062 1.00 0.00 C ATOM 892 C GLU A 60 0.964 1.341 -4.220 1.00 0.00 C ATOM 893 O GLU A 60 0.354 0.694 -5.072 1.00 0.00 O ATOM 894 CB GLU A 60 2.040 3.599 -4.307 1.00 0.00 C ATOM 895 CG GLU A 60 2.279 3.943 -5.767 1.00 0.00 C ATOM 896 CD GLU A 60 3.636 4.579 -6.002 1.00 0.00 C ATOM 897 OE1 GLU A 60 3.841 5.723 -5.543 1.00 0.00 O ATOM 898 OE2 GLU A 60 4.491 3.934 -6.643 1.00 0.00 O ATOM 0 H GLU A 60 0.790 3.786 -2.190 1.00 0.00 H new ATOM 0 HA GLU A 60 -0.005 3.158 -4.799 1.00 0.00 H new ATOM 0 HB2 GLU A 60 2.032 4.519 -3.722 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.873 2.997 -3.943 1.00 0.00 H new ATOM 0 HG2 GLU A 60 2.197 3.037 -6.368 1.00 0.00 H new ATOM 0 HG3 GLU A 60 1.499 4.623 -6.109 1.00 0.00 H new ATOM 905 N CYS A 61 1.850 0.795 -3.394 1.00 0.00 N ATOM 906 CA CYS A 61 2.164 -0.628 -3.442 1.00 0.00 C ATOM 907 C CYS A 61 0.907 -1.469 -3.244 1.00 0.00 C ATOM 908 O CYS A 61 0.727 -2.498 -3.896 1.00 0.00 O ATOM 909 CB CYS A 61 3.199 -0.979 -2.371 1.00 0.00 C ATOM 910 SG CYS A 61 4.918 -0.609 -2.848 1.00 0.00 S ATOM 0 H CYS A 61 2.363 1.316 -2.683 1.00 0.00 H new ATOM 0 HA CYS A 61 2.578 -0.851 -4.425 1.00 0.00 H new ATOM 0 HB2 CYS A 61 2.961 -0.433 -1.458 1.00 0.00 H new ATOM 0 HB3 CYS A 61 3.119 -2.041 -2.137 1.00 0.00 H new ATOM 0 HG CYS A 61 5.605 -0.298 -1.789 1.00 0.00 H new ATOM 915 N PHE A 62 0.039 -1.024 -2.341 1.00 0.00 N ATOM 916 CA PHE A 62 -1.201 -1.736 -2.057 1.00 0.00 C ATOM 917 C PHE A 62 -2.021 -1.930 -3.330 1.00 0.00 C ATOM 918 O PHE A 62 -2.654 -2.968 -3.521 1.00 0.00 O ATOM 919 CB PHE A 62 -2.025 -0.973 -1.018 1.00 0.00 C ATOM 920 CG PHE A 62 -3.004 -1.838 -0.277 1.00 0.00 C ATOM 921 CD1 PHE A 62 -2.561 -2.860 0.548 1.00 0.00 C ATOM 922 CD2 PHE A 62 -4.368 -1.630 -0.405 1.00 0.00 C ATOM 923 CE1 PHE A 62 -3.459 -3.658 1.231 1.00 0.00 C ATOM 924 CE2 PHE A 62 -5.271 -2.424 0.277 1.00 0.00 C ATOM 925 CZ PHE A 62 -4.816 -3.440 1.095 1.00 0.00 C ATOM 0 H PHE A 62 0.172 -0.174 -1.794 1.00 0.00 H new ATOM 0 HA PHE A 62 -0.944 -2.717 -1.658 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -1.349 -0.507 -0.301 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -2.567 -0.168 -1.515 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -1.501 -3.035 0.658 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -4.730 -0.839 -1.045 1.00 0.00 H new ATOM 0 HE1 PHE A 62 -3.100 -4.451 1.870 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -6.332 -2.250 0.170 1.00 0.00 H new ATOM 0 HZ PHE A 62 -5.520 -4.063 1.627 1.00 0.00 H new ATOM 935 N ASP A 63 -2.003 -0.923 -4.196 1.00 0.00 N ATOM 936 CA ASP A 63 -2.744 -0.982 -5.451 1.00 0.00 C ATOM 937 C ASP A 63 -2.359 -2.223 -6.252 1.00 0.00 C ATOM 938 O ASP A 63 -3.204 -2.845 -6.895 1.00 0.00 O ATOM 939 CB ASP A 63 -2.484 0.276 -6.281 1.00 0.00 C ATOM 940 CG ASP A 63 -3.051 0.173 -7.683 1.00 0.00 C ATOM 941 OD1 ASP A 63 -4.259 0.437 -7.856 1.00 0.00 O ATOM 942 OD2 ASP A 63 -2.287 -0.172 -8.608 1.00 0.00 O ATOM 0 H ASP A 63 -1.484 -0.057 -4.053 1.00 0.00 H new ATOM 0 HA ASP A 63 -3.807 -1.039 -5.215 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -2.923 1.137 -5.777 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -1.410 0.454 -6.339 1.00 0.00 H new ATOM 947 N SER A 64 -1.078 -2.575 -6.208 1.00 0.00 N ATOM 948 CA SER A 64 -0.581 -3.738 -6.934 1.00 0.00 C ATOM 949 C SER A 64 -1.189 -5.024 -6.381 1.00 0.00 C ATOM 950 O SER A 64 -1.059 -6.092 -6.979 1.00 0.00 O ATOM 951 CB SER A 64 0.945 -3.804 -6.848 1.00 0.00 C ATOM 952 OG SER A 64 1.544 -2.759 -7.595 1.00 0.00 O ATOM 0 H SER A 64 -0.366 -2.072 -5.678 1.00 0.00 H new ATOM 0 HA SER A 64 -0.875 -3.637 -7.979 1.00 0.00 H new ATOM 0 HB2 SER A 64 1.257 -3.735 -5.806 1.00 0.00 H new ATOM 0 HB3 SER A 64 1.292 -4.767 -7.222 1.00 0.00 H new ATOM 0 HG SER A 64 2.519 -2.822 -7.522 1.00 0.00 H new ATOM 958 N TYR A 65 -1.852 -4.912 -5.236 1.00 0.00 N ATOM 959 CA TYR A 65 -2.479 -6.065 -4.600 1.00 0.00 C ATOM 960 C TYR A 65 -1.481 -7.207 -4.438 1.00 0.00 C ATOM 961 O TYR A 65 -1.843 -8.381 -4.530 1.00 0.00 O ATOM 962 CB TYR A 65 -3.681 -6.536 -5.420 1.00 0.00 C ATOM 963 CG TYR A 65 -4.979 -5.862 -5.033 1.00 0.00 C ATOM 964 CD1 TYR A 65 -5.068 -4.478 -4.950 1.00 0.00 C ATOM 965 CD2 TYR A 65 -6.115 -6.610 -4.750 1.00 0.00 C ATOM 966 CE1 TYR A 65 -6.251 -3.859 -4.597 1.00 0.00 C ATOM 967 CE2 TYR A 65 -7.302 -5.999 -4.397 1.00 0.00 C ATOM 968 CZ TYR A 65 -7.366 -4.623 -4.322 1.00 0.00 C ATOM 969 OH TYR A 65 -8.546 -4.011 -3.969 1.00 0.00 O ATOM 0 H TYR A 65 -1.969 -4.035 -4.729 1.00 0.00 H new ATOM 0 HA TYR A 65 -2.820 -5.761 -3.610 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -3.485 -6.350 -6.476 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -3.791 -7.614 -5.301 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -4.197 -3.876 -5.165 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -6.069 -7.688 -4.807 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -6.303 -2.782 -4.537 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -8.176 -6.595 -4.181 1.00 0.00 H new ATOM 0 HH TYR A 65 -9.233 -4.692 -3.810 1.00 0.00 H new ATOM 979 N CYS A 66 -0.223 -6.855 -4.196 1.00 0.00 N ATOM 980 CA CYS A 66 0.830 -7.850 -4.022 1.00 0.00 C ATOM 981 C CYS A 66 0.709 -8.537 -2.666 1.00 0.00 C ATOM 982 O CYS A 66 0.273 -9.685 -2.576 1.00 0.00 O ATOM 983 CB CYS A 66 2.206 -7.195 -4.155 1.00 0.00 C ATOM 984 SG CYS A 66 2.577 -6.588 -5.817 1.00 0.00 S ATOM 0 H CYS A 66 0.093 -5.888 -4.116 1.00 0.00 H new ATOM 0 HA CYS A 66 0.718 -8.603 -4.802 1.00 0.00 H new ATOM 0 HB2 CYS A 66 2.270 -6.363 -3.453 1.00 0.00 H new ATOM 0 HB3 CYS A 66 2.970 -7.917 -3.864 1.00 0.00 H new ATOM 0 HG CYS A 66 3.760 -6.049 -5.828 1.00 0.00 H new ATOM 990 N HIS A 67 1.099 -7.827 -1.611 1.00 0.00 N ATOM 991 CA HIS A 67 1.035 -8.369 -0.259 1.00 0.00 C ATOM 992 C HIS A 67 -0.403 -8.386 0.253 1.00 0.00 C ATOM 993 O HIS A 67 -0.704 -9.016 1.268 1.00 0.00 O ATOM 994 CB HIS A 67 1.914 -7.548 0.685 1.00 0.00 C ATOM 995 CG HIS A 67 2.422 -8.326 1.859 1.00 0.00 C ATOM 996 ND1 HIS A 67 3.764 -8.474 2.140 1.00 0.00 N ATOM 997 CD2 HIS A 67 1.760 -8.999 2.829 1.00 0.00 C ATOM 998 CE1 HIS A 67 3.905 -9.207 3.230 1.00 0.00 C ATOM 999 NE2 HIS A 67 2.704 -9.538 3.668 1.00 0.00 N ATOM 0 H HIS A 67 1.462 -6.876 -1.667 1.00 0.00 H new ATOM 0 HA HIS A 67 1.404 -9.394 -0.288 1.00 0.00 H new ATOM 0 HB2 HIS A 67 2.763 -7.153 0.126 1.00 0.00 H new ATOM 0 HB3 HIS A 67 1.344 -6.692 1.046 1.00 0.00 H new ATOM 0 HD1 HIS A 67 4.528 -8.079 1.592 1.00 0.00 H new ATOM 0 HD2 HIS A 67 0.689 -9.094 2.925 1.00 0.00 H new ATOM 0 HE1 HIS A 67 4.843 -9.488 3.685 1.00 0.00 H new ATOM 1007 N LEU A 68 -1.285 -7.691 -0.456 1.00 0.00 N ATOM 1008 CA LEU A 68 -2.692 -7.625 -0.073 1.00 0.00 C ATOM 1009 C LEU A 68 -3.202 -8.995 0.363 1.00 0.00 C ATOM 1010 O LEU A 68 -4.176 -9.097 1.109 1.00 0.00 O ATOM 1011 CB LEU A 68 -3.534 -7.102 -1.238 1.00 0.00 C ATOM 1012 CG LEU A 68 -4.883 -6.486 -0.868 1.00 0.00 C ATOM 1013 CD1 LEU A 68 -5.220 -5.336 -1.803 1.00 0.00 C ATOM 1014 CD2 LEU A 68 -5.979 -7.542 -0.903 1.00 0.00 C ATOM 0 H LEU A 68 -1.052 -7.165 -1.299 1.00 0.00 H new ATOM 0 HA LEU A 68 -2.782 -6.939 0.769 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -2.951 -6.354 -1.774 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -3.711 -7.925 -1.930 1.00 0.00 H new ATOM 0 HG LEU A 68 -4.815 -6.094 0.147 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -6.184 -4.910 -1.524 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -4.449 -4.569 -1.729 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -5.269 -5.703 -2.828 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -6.932 -7.086 -0.637 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -6.046 -7.964 -1.906 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -5.744 -8.334 -0.191 1.00 0.00 H new ATOM 1026 N SER A 69 -2.536 -10.046 -0.105 1.00 0.00 N ATOM 1027 CA SER A 69 -2.922 -11.410 0.235 1.00 0.00 C ATOM 1028 C SER A 69 -3.203 -11.538 1.729 1.00 0.00 C ATOM 1029 O SER A 69 -4.192 -12.148 2.137 1.00 0.00 O ATOM 1030 CB SER A 69 -1.823 -12.391 -0.175 1.00 0.00 C ATOM 1031 OG SER A 69 -1.639 -12.393 -1.580 1.00 0.00 O ATOM 0 H SER A 69 -1.726 -9.979 -0.721 1.00 0.00 H new ATOM 0 HA SER A 69 -3.835 -11.650 -0.311 1.00 0.00 H new ATOM 0 HB2 SER A 69 -0.888 -12.121 0.317 1.00 0.00 H new ATOM 0 HB3 SER A 69 -2.083 -13.394 0.162 1.00 0.00 H new ATOM 0 HG SER A 69 -0.930 -13.027 -1.816 1.00 0.00 H new ATOM 1037 N HIS A 70 -2.325 -10.959 2.542 1.00 0.00 N ATOM 1038 CA HIS A 70 -2.477 -11.007 3.992 1.00 0.00 C ATOM 1039 C HIS A 70 -3.438 -9.924 4.473 1.00 0.00 C ATOM 1040 O HIS A 70 -3.721 -8.965 3.755 1.00 0.00 O ATOM 1041 CB HIS A 70 -1.119 -10.840 4.674 1.00 0.00 C ATOM 1042 CG HIS A 70 -0.363 -12.124 4.826 1.00 0.00 C ATOM 1043 ND1 HIS A 70 -0.762 -13.409 4.678 1.00 0.00 N flip ATOM 1044 CD2 HIS A 70 0.970 -12.176 5.174 1.00 0.00 C flip ATOM 1045 CE1 HIS A 70 0.327 -14.205 4.934 1.00 0.00 C flip ATOM 1046 NE2 HIS A 70 1.359 -13.437 5.231 1.00 0.00 N flip ATOM 0 H HIS A 70 -1.501 -10.451 2.221 1.00 0.00 H new ATOM 0 HA HIS A 70 -2.891 -11.980 4.258 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.516 -10.139 4.097 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -1.268 -10.397 5.659 1.00 0.00 H new ATOM 0 HD2 HIS A 70 1.598 -11.319 5.369 1.00 0.00 H new ATOM 0 HE1 HIS A 70 0.338 -15.284 4.898 1.00 0.00 H new ATOM 0 HE2 HIS A 70 2.297 -13.762 5.465 1.00 0.00 H new ATOM 1054 N THR A 71 -3.939 -10.085 5.694 1.00 0.00 N ATOM 1055 CA THR A 71 -4.870 -9.123 6.271 1.00 0.00 C ATOM 1056 C THR A 71 -4.177 -7.799 6.572 1.00 0.00 C ATOM 1057 O THR A 71 -3.372 -7.705 7.499 1.00 0.00 O ATOM 1058 CB THR A 71 -5.505 -9.663 7.566 1.00 0.00 C ATOM 1059 OG1 THR A 71 -5.846 -11.045 7.406 1.00 0.00 O ATOM 1060 CG2 THR A 71 -6.749 -8.868 7.932 1.00 0.00 C ATOM 0 H THR A 71 -3.715 -10.873 6.302 1.00 0.00 H new ATOM 0 HA THR A 71 -5.654 -8.960 5.531 1.00 0.00 H new ATOM 0 HB THR A 71 -4.777 -9.560 8.371 1.00 0.00 H new ATOM 0 HG1 THR A 71 -6.248 -11.381 8.234 1.00 0.00 H new ATOM 0 HG21 THR A 71 -7.180 -9.268 8.850 1.00 0.00 H new ATOM 0 HG22 THR A 71 -6.481 -7.822 8.083 1.00 0.00 H new ATOM 0 HG23 THR A 71 -7.479 -8.943 7.126 1.00 0.00 H new ATOM 1068 N PHE A 72 -4.495 -6.778 5.784 1.00 0.00 N ATOM 1069 CA PHE A 72 -3.901 -5.458 5.966 1.00 0.00 C ATOM 1070 C PHE A 72 -4.911 -4.487 6.570 1.00 0.00 C ATOM 1071 O PHE A 72 -6.122 -4.688 6.469 1.00 0.00 O ATOM 1072 CB PHE A 72 -3.392 -4.916 4.629 1.00 0.00 C ATOM 1073 CG PHE A 72 -1.975 -5.309 4.324 1.00 0.00 C ATOM 1074 CD1 PHE A 72 -1.537 -6.604 4.553 1.00 0.00 C ATOM 1075 CD2 PHE A 72 -1.081 -4.385 3.807 1.00 0.00 C ATOM 1076 CE1 PHE A 72 -0.234 -6.970 4.272 1.00 0.00 C ATOM 1077 CE2 PHE A 72 0.223 -4.745 3.524 1.00 0.00 C ATOM 1078 CZ PHE A 72 0.647 -6.039 3.758 1.00 0.00 C ATOM 0 H PHE A 72 -5.160 -6.839 5.013 1.00 0.00 H new ATOM 0 HA PHE A 72 -3.061 -5.556 6.654 1.00 0.00 H new ATOM 0 HB2 PHE A 72 -4.040 -5.275 3.830 1.00 0.00 H new ATOM 0 HB3 PHE A 72 -3.466 -3.829 4.635 1.00 0.00 H new ATOM 0 HD1 PHE A 72 -2.222 -7.336 4.956 1.00 0.00 H new ATOM 0 HD2 PHE A 72 -1.407 -3.372 3.623 1.00 0.00 H new ATOM 0 HE1 PHE A 72 0.095 -7.983 4.454 1.00 0.00 H new ATOM 0 HE2 PHE A 72 0.910 -4.016 3.120 1.00 0.00 H new ATOM 0 HZ PHE A 72 1.666 -6.322 3.539 1.00 0.00 H new ATOM 1088 N THR A 73 -4.404 -3.431 7.200 1.00 0.00 N ATOM 1089 CA THR A 73 -5.260 -2.429 7.823 1.00 0.00 C ATOM 1090 C THR A 73 -4.790 -1.019 7.485 1.00 0.00 C ATOM 1091 O THR A 73 -3.616 -0.689 7.649 1.00 0.00 O ATOM 1092 CB THR A 73 -5.295 -2.593 9.354 1.00 0.00 C ATOM 1093 OG1 THR A 73 -3.988 -2.916 9.842 1.00 0.00 O ATOM 1094 CG2 THR A 73 -6.276 -3.682 9.759 1.00 0.00 C ATOM 0 H THR A 73 -3.405 -3.248 7.292 1.00 0.00 H new ATOM 0 HA THR A 73 -6.264 -2.580 7.426 1.00 0.00 H new ATOM 0 HB THR A 73 -5.623 -1.650 9.791 1.00 0.00 H new ATOM 0 HG1 THR A 73 -4.018 -3.017 10.816 1.00 0.00 H new ATOM 0 HG21 THR A 73 -6.283 -3.780 10.845 1.00 0.00 H new ATOM 0 HG22 THR A 73 -7.275 -3.419 9.411 1.00 0.00 H new ATOM 0 HG23 THR A 73 -5.974 -4.629 9.312 1.00 0.00 H new ATOM 1102 N PHE A 74 -5.715 -0.190 7.012 1.00 0.00 N ATOM 1103 CA PHE A 74 -5.395 1.186 6.651 1.00 0.00 C ATOM 1104 C PHE A 74 -5.949 2.163 7.684 1.00 0.00 C ATOM 1105 O PHE A 74 -7.060 1.989 8.185 1.00 0.00 O ATOM 1106 CB PHE A 74 -5.958 1.517 5.267 1.00 0.00 C ATOM 1107 CG PHE A 74 -7.358 2.061 5.303 1.00 0.00 C ATOM 1108 CD1 PHE A 74 -7.587 3.400 5.577 1.00 0.00 C ATOM 1109 CD2 PHE A 74 -8.443 1.234 5.064 1.00 0.00 C ATOM 1110 CE1 PHE A 74 -8.874 3.903 5.611 1.00 0.00 C ATOM 1111 CE2 PHE A 74 -9.732 1.731 5.097 1.00 0.00 C ATOM 1112 CZ PHE A 74 -9.948 3.068 5.370 1.00 0.00 C ATOM 0 H PHE A 74 -6.692 -0.447 6.870 1.00 0.00 H new ATOM 0 HA PHE A 74 -4.310 1.285 6.628 1.00 0.00 H new ATOM 0 HB2 PHE A 74 -5.306 2.245 4.783 1.00 0.00 H new ATOM 0 HB3 PHE A 74 -5.942 0.617 4.652 1.00 0.00 H new ATOM 0 HD1 PHE A 74 -6.751 4.057 5.766 1.00 0.00 H new ATOM 0 HD2 PHE A 74 -8.280 0.188 4.849 1.00 0.00 H new ATOM 0 HE1 PHE A 74 -9.040 4.948 5.826 1.00 0.00 H new ATOM 0 HE2 PHE A 74 -10.569 1.075 4.910 1.00 0.00 H new ATOM 0 HZ PHE A 74 -10.954 3.460 5.395 1.00 0.00 H new ATOM 1122 N ARG A 75 -5.167 3.190 7.998 1.00 0.00 N ATOM 1123 CA ARG A 75 -5.578 4.194 8.972 1.00 0.00 C ATOM 1124 C ARG A 75 -6.014 5.480 8.277 1.00 0.00 C ATOM 1125 O ARG A 75 -5.927 5.596 7.055 1.00 0.00 O ATOM 1126 CB ARG A 75 -4.434 4.490 9.944 1.00 0.00 C ATOM 1127 CG ARG A 75 -3.489 5.577 9.460 1.00 0.00 C ATOM 1128 CD ARG A 75 -2.811 6.285 10.624 1.00 0.00 C ATOM 1129 NE ARG A 75 -3.674 6.352 11.800 1.00 0.00 N ATOM 1130 CZ ARG A 75 -3.628 5.474 12.796 1.00 0.00 C ATOM 1131 NH1 ARG A 75 -2.767 4.467 12.757 1.00 0.00 N ATOM 1132 NH2 ARG A 75 -4.446 5.602 13.833 1.00 0.00 N ATOM 0 H ARG A 75 -4.245 3.349 7.592 1.00 0.00 H new ATOM 0 HA ARG A 75 -6.427 3.797 9.529 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -4.853 4.787 10.905 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -3.866 3.575 10.112 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -2.733 5.139 8.808 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -4.042 6.303 8.864 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -1.890 5.762 10.880 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -2.531 7.294 10.321 1.00 0.00 H new ATOM 0 HE ARG A 75 -4.349 7.114 11.860 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -2.138 4.365 11.961 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -2.734 3.794 13.523 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -5.111 6.375 13.866 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -4.410 4.927 14.597 1.00 0.00 H new ATOM 1146 N GLU A 76 -6.482 6.444 9.064 1.00 0.00 N ATOM 1147 CA GLU A 76 -6.933 7.720 8.523 1.00 0.00 C ATOM 1148 C GLU A 76 -5.980 8.845 8.918 1.00 0.00 C ATOM 1149 O GLU A 76 -5.098 8.662 9.758 1.00 0.00 O ATOM 1150 CB GLU A 76 -8.346 8.038 9.015 1.00 0.00 C ATOM 1151 CG GLU A 76 -9.440 7.394 8.180 1.00 0.00 C ATOM 1152 CD GLU A 76 -10.823 7.611 8.763 1.00 0.00 C ATOM 1153 OE1 GLU A 76 -10.940 7.673 10.005 1.00 0.00 O ATOM 1154 OE2 GLU A 76 -11.788 7.719 7.978 1.00 0.00 O ATOM 0 H GLU A 76 -6.558 6.365 10.078 1.00 0.00 H new ATOM 0 HA GLU A 76 -6.944 7.641 7.436 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -8.446 7.705 10.048 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -8.488 9.119 9.013 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -9.408 7.801 7.169 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -9.248 6.324 8.099 1.00 0.00 H new ATOM 1161 N LYS A 77 -6.164 10.010 8.307 1.00 0.00 N ATOM 1162 CA LYS A 77 -5.323 11.167 8.593 1.00 0.00 C ATOM 1163 C LYS A 77 -5.145 11.350 10.097 1.00 0.00 C ATOM 1164 O LYS A 77 -5.888 10.778 10.894 1.00 0.00 O ATOM 1165 CB LYS A 77 -5.934 12.431 7.983 1.00 0.00 C ATOM 1166 CG LYS A 77 -7.257 12.832 8.612 1.00 0.00 C ATOM 1167 CD LYS A 77 -7.438 14.340 8.615 1.00 0.00 C ATOM 1168 CE LYS A 77 -8.219 14.810 7.396 1.00 0.00 C ATOM 1169 NZ LYS A 77 -9.686 14.835 7.653 1.00 0.00 N ATOM 0 H LYS A 77 -6.889 10.179 7.610 1.00 0.00 H new ATOM 0 HA LYS A 77 -4.344 10.993 8.147 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -5.227 13.254 8.089 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -6.082 12.274 6.915 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -8.077 12.367 8.064 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -7.303 12.457 9.634 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -7.960 14.643 9.522 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -6.462 14.825 8.632 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -7.883 15.807 7.112 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -8.009 14.151 6.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -10.183 15.160 6.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -10.012 13.879 7.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -9.890 15.484 8.440 1.00 0.00 H new ATOM 1183 N ARG A 78 -4.156 12.153 10.477 1.00 0.00 N ATOM 1184 CA ARG A 78 -3.881 12.411 11.885 1.00 0.00 C ATOM 1185 C ARG A 78 -5.177 12.493 12.687 1.00 0.00 C ATOM 1186 O ARG A 78 -6.242 12.769 12.136 1.00 0.00 O ATOM 1187 CB ARG A 78 -3.090 13.711 12.042 1.00 0.00 C ATOM 1188 CG ARG A 78 -2.585 13.951 13.455 1.00 0.00 C ATOM 1189 CD ARG A 78 -1.426 13.027 13.796 1.00 0.00 C ATOM 1190 NE ARG A 78 -1.343 12.759 15.230 1.00 0.00 N ATOM 1191 CZ ARG A 78 -0.673 11.736 15.748 1.00 0.00 C ATOM 1192 NH1 ARG A 78 -0.031 10.889 14.955 1.00 0.00 N ATOM 1193 NH2 ARG A 78 -0.644 11.559 17.063 1.00 0.00 N ATOM 0 H ARG A 78 -3.533 12.636 9.830 1.00 0.00 H new ATOM 0 HA ARG A 78 -3.287 11.582 12.270 1.00 0.00 H new ATOM 0 HB2 ARG A 78 -2.240 13.694 11.360 1.00 0.00 H new ATOM 0 HB3 ARG A 78 -3.721 14.548 11.744 1.00 0.00 H new ATOM 0 HG2 ARG A 78 -2.267 14.989 13.558 1.00 0.00 H new ATOM 0 HG3 ARG A 78 -3.398 13.795 14.165 1.00 0.00 H new ATOM 0 HD2 ARG A 78 -1.542 12.086 13.258 1.00 0.00 H new ATOM 0 HD3 ARG A 78 -0.493 13.476 13.456 1.00 0.00 H new ATOM 0 HE ARG A 78 -1.826 13.392 15.868 1.00 0.00 H new ATOM 0 HH11 ARG A 78 -0.051 11.022 13.944 1.00 0.00 H new ATOM 0 HH12 ARG A 78 0.483 10.104 15.356 1.00 0.00 H new ATOM 0 HH21 ARG A 78 -1.136 12.209 17.676 1.00 0.00 H new ATOM 0 HH22 ARG A 78 -0.129 10.773 17.461 1.00 0.00 H new ATOM 1207 N ASN A 79 -5.078 12.250 13.990 1.00 0.00 N ATOM 1208 CA ASN A 79 -6.242 12.294 14.867 1.00 0.00 C ATOM 1209 C ASN A 79 -7.293 11.280 14.427 1.00 0.00 C ATOM 1210 O ASN A 79 -8.482 11.593 14.360 1.00 0.00 O ATOM 1211 CB ASN A 79 -6.846 13.700 14.876 1.00 0.00 C ATOM 1212 CG ASN A 79 -7.794 13.914 16.040 1.00 0.00 C ATOM 1213 OD1 ASN A 79 -7.973 13.032 16.880 1.00 0.00 O ATOM 1214 ND2 ASN A 79 -8.407 15.091 16.094 1.00 0.00 N ATOM 0 H ASN A 79 -4.203 12.021 14.462 1.00 0.00 H new ATOM 0 HA ASN A 79 -5.916 12.039 15.875 1.00 0.00 H new ATOM 0 HB2 ASN A 79 -6.044 14.437 14.924 1.00 0.00 H new ATOM 0 HB3 ASN A 79 -7.379 13.869 13.941 1.00 0.00 H new ATOM 0 HD21 ASN A 79 -9.057 15.293 16.854 1.00 0.00 H new ATOM 0 HD22 ASN A 79 -8.228 15.793 15.376 1.00 0.00 H new ATOM 1221 N GLN A 80 -6.847 10.064 14.129 1.00 0.00 N ATOM 1222 CA GLN A 80 -7.749 9.004 13.696 1.00 0.00 C ATOM 1223 C GLN A 80 -7.237 7.638 14.140 1.00 0.00 C ATOM 1224 O GLN A 80 -6.231 7.538 14.843 1.00 0.00 O ATOM 1225 CB GLN A 80 -7.910 9.032 12.175 1.00 0.00 C ATOM 1226 CG GLN A 80 -8.405 10.366 11.640 1.00 0.00 C ATOM 1227 CD GLN A 80 -9.811 10.694 12.103 1.00 0.00 C ATOM 1228 OE1 GLN A 80 -10.077 11.796 12.583 1.00 0.00 O ATOM 1229 NE2 GLN A 80 -10.720 9.737 11.960 1.00 0.00 N ATOM 0 H GLN A 80 -5.866 9.789 14.180 1.00 0.00 H new ATOM 0 HA GLN A 80 -8.720 9.176 14.160 1.00 0.00 H new ATOM 0 HB2 GLN A 80 -6.951 8.798 11.712 1.00 0.00 H new ATOM 0 HB3 GLN A 80 -8.608 8.249 11.877 1.00 0.00 H new ATOM 0 HG2 GLN A 80 -7.727 11.156 11.962 1.00 0.00 H new ATOM 0 HG3 GLN A 80 -8.380 10.348 10.550 1.00 0.00 H new ATOM 0 HE21 GLN A 80 -10.455 8.838 11.557 1.00 0.00 H new ATOM 0 HE22 GLN A 80 -11.683 9.901 12.253 1.00 0.00 H new ATOM 1238 N LYS A 81 -7.936 6.586 13.725 1.00 0.00 N ATOM 1239 CA LYS A 81 -7.553 5.225 14.079 1.00 0.00 C ATOM 1240 C LYS A 81 -7.449 4.348 12.835 1.00 0.00 C ATOM 1241 O LYS A 81 -7.650 4.818 11.715 1.00 0.00 O ATOM 1242 CB LYS A 81 -8.566 4.625 15.056 1.00 0.00 C ATOM 1243 CG LYS A 81 -8.558 5.286 16.423 1.00 0.00 C ATOM 1244 CD LYS A 81 -7.486 4.695 17.322 1.00 0.00 C ATOM 1245 CE LYS A 81 -8.014 3.508 18.114 1.00 0.00 C ATOM 1246 NZ LYS A 81 -8.103 2.279 17.278 1.00 0.00 N ATOM 0 H LYS A 81 -8.771 6.651 13.143 1.00 0.00 H new ATOM 0 HA LYS A 81 -6.575 5.263 14.558 1.00 0.00 H new ATOM 0 HB2 LYS A 81 -9.565 4.708 14.627 1.00 0.00 H new ATOM 0 HB3 LYS A 81 -8.358 3.562 15.175 1.00 0.00 H new ATOM 0 HG2 LYS A 81 -8.389 6.357 16.309 1.00 0.00 H new ATOM 0 HG3 LYS A 81 -9.534 5.165 16.892 1.00 0.00 H new ATOM 0 HD2 LYS A 81 -6.635 4.381 16.717 1.00 0.00 H new ATOM 0 HD3 LYS A 81 -7.124 5.460 18.009 1.00 0.00 H new ATOM 0 HE2 LYS A 81 -7.361 3.321 18.966 1.00 0.00 H new ATOM 0 HE3 LYS A 81 -8.999 3.747 18.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 -7.979 1.440 17.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 -9.034 2.240 16.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 -7.358 2.298 16.553 1.00 0.00 H new ATOM 1260 N TRP A 82 -7.137 3.074 13.039 1.00 0.00 N ATOM 1261 CA TRP A 82 -7.009 2.131 11.933 1.00 0.00 C ATOM 1262 C TRP A 82 -8.379 1.720 11.407 1.00 0.00 C ATOM 1263 O TRP A 82 -9.406 2.038 12.008 1.00 0.00 O ATOM 1264 CB TRP A 82 -6.228 0.894 12.378 1.00 0.00 C ATOM 1265 CG TRP A 82 -4.826 1.201 12.813 1.00 0.00 C ATOM 1266 CD1 TRP A 82 -4.387 1.385 14.093 1.00 0.00 C ATOM 1267 CD2 TRP A 82 -3.683 1.361 11.966 1.00 0.00 C ATOM 1268 NE1 TRP A 82 -3.038 1.649 14.093 1.00 0.00 N ATOM 1269 CE2 TRP A 82 -2.583 1.640 12.801 1.00 0.00 C ATOM 1270 CE3 TRP A 82 -3.480 1.294 10.585 1.00 0.00 C ATOM 1271 CZ2 TRP A 82 -1.302 1.852 12.298 1.00 0.00 C ATOM 1272 CZ3 TRP A 82 -2.209 1.505 10.088 1.00 0.00 C ATOM 1273 CH2 TRP A 82 -1.133 1.781 10.942 1.00 0.00 C ATOM 0 H TRP A 82 -6.968 2.669 13.960 1.00 0.00 H new ATOM 0 HA TRP A 82 -6.465 2.625 11.128 1.00 0.00 H new ATOM 0 HB2 TRP A 82 -6.759 0.414 13.200 1.00 0.00 H new ATOM 0 HB3 TRP A 82 -6.197 0.178 11.557 1.00 0.00 H new ATOM 0 HD1 TRP A 82 -5.008 1.331 14.975 1.00 0.00 H new ATOM 0 HE1 TRP A 82 -2.468 1.823 14.921 1.00 0.00 H new ATOM 0 HE3 TRP A 82 -4.302 1.081 9.918 1.00 0.00 H new ATOM 0 HZ2 TRP A 82 -0.471 2.065 12.955 1.00 0.00 H new ATOM 0 HZ3 TRP A 82 -2.041 1.456 9.022 1.00 0.00 H new ATOM 0 HH2 TRP A 82 -0.151 1.941 10.522 1.00 0.00 H new ATOM 1284 N ARG A 83 -8.389 1.012 10.282 1.00 0.00 N ATOM 1285 CA ARG A 83 -9.634 0.559 9.675 1.00 0.00 C ATOM 1286 C ARG A 83 -9.458 -0.813 9.032 1.00 0.00 C ATOM 1287 O ARG A 83 -8.528 -1.031 8.255 1.00 0.00 O ATOM 1288 CB ARG A 83 -10.113 1.567 8.629 1.00 0.00 C ATOM 1289 CG ARG A 83 -10.221 2.988 9.156 1.00 0.00 C ATOM 1290 CD ARG A 83 -11.321 3.763 8.448 1.00 0.00 C ATOM 1291 NE ARG A 83 -12.650 3.379 8.917 1.00 0.00 N ATOM 1292 CZ ARG A 83 -13.193 3.834 10.041 1.00 0.00 C ATOM 1293 NH1 ARG A 83 -12.525 4.686 10.806 1.00 0.00 N ATOM 1294 NH2 ARG A 83 -14.407 3.438 10.400 1.00 0.00 N ATOM 0 H ARG A 83 -7.548 0.740 9.773 1.00 0.00 H new ATOM 0 HA ARG A 83 -10.384 0.479 10.462 1.00 0.00 H new ATOM 0 HB2 ARG A 83 -9.426 1.554 7.783 1.00 0.00 H new ATOM 0 HB3 ARG A 83 -11.087 1.253 8.254 1.00 0.00 H new ATOM 0 HG2 ARG A 83 -10.422 2.966 10.227 1.00 0.00 H new ATOM 0 HG3 ARG A 83 -9.269 3.501 9.021 1.00 0.00 H new ATOM 0 HD2 ARG A 83 -11.174 4.831 8.610 1.00 0.00 H new ATOM 0 HD3 ARG A 83 -11.252 3.591 7.374 1.00 0.00 H new ATOM 0 HE ARG A 83 -13.191 2.726 8.350 1.00 0.00 H new ATOM 0 HH11 ARG A 83 -11.592 4.994 10.532 1.00 0.00 H new ATOM 0 HH12 ARG A 83 -12.944 5.034 11.668 1.00 0.00 H new ATOM 0 HH21 ARG A 83 -14.924 2.784 9.813 1.00 0.00 H new ATOM 0 HH22 ARG A 83 -14.823 3.788 11.263 1.00 0.00 H new ATOM 1308 N SER A 84 -10.356 -1.736 9.363 1.00 0.00 N ATOM 1309 CA SER A 84 -10.297 -3.089 8.821 1.00 0.00 C ATOM 1310 C SER A 84 -10.720 -3.106 7.356 1.00 0.00 C ATOM 1311 O SER A 84 -11.856 -2.765 7.021 1.00 0.00 O ATOM 1312 CB SER A 84 -11.192 -4.026 9.634 1.00 0.00 C ATOM 1313 OG SER A 84 -12.558 -3.673 9.495 1.00 0.00 O ATOM 0 H SER A 84 -11.133 -1.572 10.004 1.00 0.00 H new ATOM 0 HA SER A 84 -9.266 -3.436 8.887 1.00 0.00 H new ATOM 0 HB2 SER A 84 -11.043 -5.054 9.304 1.00 0.00 H new ATOM 0 HB3 SER A 84 -10.907 -3.985 10.685 1.00 0.00 H new ATOM 0 HG SER A 84 -12.682 -3.165 8.666 1.00 0.00 H new