USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=20 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 34 CYS SG : rot 130:sc= -1.72 USER MOD Set 1.2: A 37 CYS SG : rot -60:sc= -0.745! USER MOD Set 1.3: A 39 GLN : amide:sc= -0.01 K(o=-1.1,f=-2.1) USER MOD Set 1.4: A 58 CYS SG : rot -130:sc= 0.869 USER MOD Set 1.5: A 61 CYS SG : rot 146:sc= 0.484 USER MOD Set 2.1: A 47 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 59 GLN : amide:sc= 1.05 K(o=1.1,f=0) USER MOD Set 3.1: A 49 CYS SG : rot -154:sc= -1.94 USER MOD Set 3.2: A 52 CYS SG : rot 134:sc= 0.554 USER MOD Set 3.3: A 55 TYR OH : rot 180:sc= 0.0712 USER MOD Set 3.4: A 67 HIS : no HE2:sc= -2.08 K(o=-3.6,f=-5.2) USER MOD Set 3.5: A 70 HIS : no HD1:sc= -0.227 X(o=-3.6,f=-3.7) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 ASN : amide:sc= -0.023 X(o=-0.023,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.459) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 CYS SG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 168:sc=-0.00048 (180deg=-0.08) USER MOD Single : A 50 THR OG1 : rot 180:sc= -0.907 USER MOD Single : A 56 HIS : no HD1:sc= -8.85! C(o=-8.9!,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 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= -0.767 X(o=-0.77,f=-0.79) USER MOD Single : A 80 GLN : amide:sc= -2.5! C(o=-2.5!,f=-4.3!) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 84 SER OG : rot 27:sc= 0.62 USER MOD ----------------------------------------------------------------- ATOM 426 N LEU A 30 4.616 11.111 9.772 1.00 0.00 N ATOM 427 CA LEU A 30 5.765 10.214 9.826 1.00 0.00 C ATOM 428 C LEU A 30 5.320 8.756 9.782 1.00 0.00 C ATOM 429 O LEU A 30 5.926 7.931 9.098 1.00 0.00 O ATOM 430 CB LEU A 30 6.580 10.472 11.094 1.00 0.00 C ATOM 431 CG LEU A 30 7.440 11.737 11.094 1.00 0.00 C ATOM 432 CD1 LEU A 30 8.469 11.683 9.975 1.00 0.00 C ATOM 433 CD2 LEU A 30 6.566 12.976 10.957 1.00 0.00 C ATOM 0 HA LEU A 30 6.389 10.411 8.954 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.893 10.524 11.939 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.231 9.614 11.264 1.00 0.00 H new ATOM 0 HG LEU A 30 7.970 11.793 12.045 1.00 0.00 H new ATOM 0 HD11 LEU A 30 9.072 12.591 9.991 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.115 10.816 10.116 1.00 0.00 H new ATOM 0 HD13 LEU A 30 7.959 11.603 9.015 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.194 13.867 10.959 1.00 0.00 H new ATOM 0 HD22 LEU A 30 6.009 12.927 10.021 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.868 13.023 11.793 1.00 0.00 H new ATOM 445 N GLY A 31 4.256 8.445 10.516 1.00 0.00 N ATOM 446 CA GLY A 31 3.746 7.086 10.545 1.00 0.00 C ATOM 447 C GLY A 31 4.835 6.054 10.331 1.00 0.00 C ATOM 448 O GLY A 31 5.760 5.941 11.136 1.00 0.00 O ATOM 0 H GLY A 31 3.738 9.109 11.091 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.260 6.904 11.504 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.984 6.971 9.774 1.00 0.00 H new ATOM 452 N ILE A 32 4.725 5.297 9.244 1.00 0.00 N ATOM 453 CA ILE A 32 5.709 4.268 8.928 1.00 0.00 C ATOM 454 C ILE A 32 5.937 4.170 7.424 1.00 0.00 C ATOM 455 O ILE A 32 4.997 4.128 6.629 1.00 0.00 O ATOM 456 CB ILE A 32 5.273 2.890 9.460 1.00 0.00 C ATOM 457 CG1 ILE A 32 4.967 2.971 10.957 1.00 0.00 C ATOM 458 CG2 ILE A 32 6.352 1.852 9.190 1.00 0.00 C ATOM 459 CD1 ILE A 32 4.040 1.880 11.445 1.00 0.00 C ATOM 0 H ILE A 32 3.965 5.377 8.568 1.00 0.00 H new ATOM 0 HA ILE A 32 6.639 4.560 9.416 1.00 0.00 H new ATOM 0 HB ILE A 32 4.365 2.586 8.938 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.902 2.918 11.514 1.00 0.00 H new ATOM 0 HG13 ILE A 32 4.520 3.941 11.176 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.029 0.884 9.572 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.526 1.779 8.116 1.00 0.00 H new ATOM 0 HG23 ILE A 32 7.275 2.149 9.688 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.868 2.000 12.515 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.090 1.946 10.915 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.493 0.907 11.258 1.00 0.00 H new ATOM 471 N PRO A 33 7.216 4.132 7.021 1.00 0.00 N ATOM 472 CA PRO A 33 7.599 4.036 5.609 1.00 0.00 C ATOM 473 C PRO A 33 7.267 2.674 5.010 1.00 0.00 C ATOM 474 O PRO A 33 7.086 1.694 5.733 1.00 0.00 O ATOM 475 CB PRO A 33 9.114 4.254 5.636 1.00 0.00 C ATOM 476 CG PRO A 33 9.532 3.831 7.002 1.00 0.00 C ATOM 477 CD PRO A 33 8.387 4.179 7.913 1.00 0.00 C ATOM 0 HA PRO A 33 7.062 4.756 4.991 1.00 0.00 H new ATOM 0 HB2 PRO A 33 9.613 3.663 4.868 1.00 0.00 H new ATOM 0 HB3 PRO A 33 9.367 5.298 5.450 1.00 0.00 H new ATOM 0 HG2 PRO A 33 9.743 2.762 7.032 1.00 0.00 H new ATOM 0 HG3 PRO A 33 10.444 4.345 7.308 1.00 0.00 H new ATOM 0 HD2 PRO A 33 8.296 3.468 8.734 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.513 5.166 8.359 1.00 0.00 H new ATOM 485 N CYS A 34 7.189 2.619 3.684 1.00 0.00 N ATOM 486 CA CYS A 34 6.879 1.377 2.987 1.00 0.00 C ATOM 487 C CYS A 34 8.000 0.358 3.167 1.00 0.00 C ATOM 488 O CYS A 34 9.157 0.722 3.373 1.00 0.00 O ATOM 489 CB CYS A 34 6.653 1.646 1.498 1.00 0.00 C ATOM 490 SG CYS A 34 5.907 0.251 0.595 1.00 0.00 S ATOM 0 H CYS A 34 7.336 3.421 3.071 1.00 0.00 H new ATOM 0 HA CYS A 34 5.966 0.966 3.418 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.010 2.520 1.391 1.00 0.00 H new ATOM 0 HB3 CYS A 34 7.608 1.895 1.036 1.00 0.00 H new ATOM 0 HG CYS A 34 4.889 0.674 -0.093 1.00 0.00 H new ATOM 495 N ASN A 35 7.648 -0.922 3.087 1.00 0.00 N ATOM 496 CA ASN A 35 8.624 -1.994 3.241 1.00 0.00 C ATOM 497 C ASN A 35 9.123 -2.475 1.882 1.00 0.00 C ATOM 498 O ASN A 35 10.211 -3.039 1.773 1.00 0.00 O ATOM 499 CB ASN A 35 8.010 -3.163 4.014 1.00 0.00 C ATOM 500 CG ASN A 35 9.061 -4.105 4.569 1.00 0.00 C ATOM 501 OD1 ASN A 35 9.531 -5.007 3.874 1.00 0.00 O ATOM 502 ND2 ASN A 35 9.436 -3.899 5.826 1.00 0.00 N ATOM 0 H ASN A 35 6.694 -1.241 2.916 1.00 0.00 H new ATOM 0 HA ASN A 35 9.472 -1.601 3.801 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.405 -2.775 4.833 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.340 -3.717 3.357 1.00 0.00 H new ATOM 0 HD21 ASN A 35 10.140 -4.500 6.253 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.020 -3.139 6.364 1.00 0.00 H new ATOM 509 N ASN A 36 8.320 -2.246 0.848 1.00 0.00 N ATOM 510 CA ASN A 36 8.680 -2.655 -0.505 1.00 0.00 C ATOM 511 C ASN A 36 9.449 -1.549 -1.222 1.00 0.00 C ATOM 512 O ASN A 36 10.664 -1.638 -1.401 1.00 0.00 O ATOM 513 CB ASN A 36 7.425 -3.019 -1.301 1.00 0.00 C ATOM 514 CG ASN A 36 7.704 -4.043 -2.384 1.00 0.00 C ATOM 515 OD1 ASN A 36 7.329 -5.209 -2.261 1.00 0.00 O ATOM 516 ND2 ASN A 36 8.365 -3.611 -3.451 1.00 0.00 N ATOM 0 H ASN A 36 7.416 -1.780 0.921 1.00 0.00 H new ATOM 0 HA ASN A 36 9.324 -3.532 -0.434 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.668 -3.410 -0.621 1.00 0.00 H new ATOM 0 HB3 ASN A 36 7.012 -2.118 -1.754 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.582 -4.255 -4.212 1.00 0.00 H new ATOM 0 HD22 ASN A 36 8.656 -2.635 -3.510 1.00 0.00 H new ATOM 523 N CYS A 37 8.732 -0.507 -1.629 1.00 0.00 N ATOM 524 CA CYS A 37 9.345 0.617 -2.326 1.00 0.00 C ATOM 525 C CYS A 37 10.133 1.493 -1.357 1.00 0.00 C ATOM 526 O CYS A 37 11.082 2.173 -1.749 1.00 0.00 O ATOM 527 CB CYS A 37 8.274 1.452 -3.031 1.00 0.00 C ATOM 528 SG CYS A 37 7.294 2.503 -1.911 1.00 0.00 S ATOM 0 H CYS A 37 7.726 -0.418 -1.488 1.00 0.00 H new ATOM 0 HA CYS A 37 10.034 0.219 -3.071 1.00 0.00 H new ATOM 0 HB2 CYS A 37 8.755 2.084 -3.778 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.600 0.783 -3.566 1.00 0.00 H new ATOM 0 HG CYS A 37 6.675 1.756 -1.045 1.00 0.00 H new ATOM 533 N LYS A 38 9.733 1.473 -0.091 1.00 0.00 N ATOM 534 CA LYS A 38 10.402 2.263 0.936 1.00 0.00 C ATOM 535 C LYS A 38 10.168 3.754 0.714 1.00 0.00 C ATOM 536 O LYS A 38 11.080 4.564 0.874 1.00 0.00 O ATOM 537 CB LYS A 38 11.903 1.967 0.940 1.00 0.00 C ATOM 538 CG LYS A 38 12.231 0.488 1.048 1.00 0.00 C ATOM 539 CD LYS A 38 12.115 -0.006 2.480 1.00 0.00 C ATOM 540 CE LYS A 38 13.448 0.074 3.208 1.00 0.00 C ATOM 541 NZ LYS A 38 13.616 1.372 3.917 1.00 0.00 N ATOM 0 H LYS A 38 8.948 0.918 0.249 1.00 0.00 H new ATOM 0 HA LYS A 38 9.981 1.987 1.903 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.345 2.363 0.026 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.367 2.495 1.773 1.00 0.00 H new ATOM 0 HG2 LYS A 38 11.557 -0.083 0.410 1.00 0.00 H new ATOM 0 HG3 LYS A 38 13.242 0.311 0.682 1.00 0.00 H new ATOM 0 HD2 LYS A 38 11.373 0.589 3.012 1.00 0.00 H new ATOM 0 HD3 LYS A 38 11.759 -1.036 2.483 1.00 0.00 H new ATOM 0 HE2 LYS A 38 13.519 -0.743 3.925 1.00 0.00 H new ATOM 0 HE3 LYS A 38 14.260 -0.057 2.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 14.330 1.268 4.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 13.927 2.099 3.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 12.709 1.657 4.339 1.00 0.00 H new ATOM 555 N GLN A 39 8.940 4.107 0.346 1.00 0.00 N ATOM 556 CA GLN A 39 8.588 5.501 0.103 1.00 0.00 C ATOM 557 C GLN A 39 8.380 6.247 1.416 1.00 0.00 C ATOM 558 O GLN A 39 7.494 5.907 2.202 1.00 0.00 O ATOM 559 CB GLN A 39 7.322 5.587 -0.752 1.00 0.00 C ATOM 560 CG GLN A 39 6.917 7.011 -1.098 1.00 0.00 C ATOM 561 CD GLN A 39 5.730 7.067 -2.039 1.00 0.00 C ATOM 562 OE1 GLN A 39 4.998 6.089 -2.194 1.00 0.00 O ATOM 563 NE2 GLN A 39 5.532 8.217 -2.674 1.00 0.00 N ATOM 0 H GLN A 39 8.174 3.448 0.210 1.00 0.00 H new ATOM 0 HA GLN A 39 9.413 5.970 -0.433 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.478 5.028 -1.675 1.00 0.00 H new ATOM 0 HB3 GLN A 39 6.502 5.104 -0.221 1.00 0.00 H new ATOM 0 HG2 GLN A 39 6.675 7.549 -0.181 1.00 0.00 H new ATOM 0 HG3 GLN A 39 7.763 7.525 -1.555 1.00 0.00 H new ATOM 0 HE21 GLN A 39 6.163 9.002 -2.516 1.00 0.00 H new ATOM 0 HE22 GLN A 39 4.748 8.315 -3.320 1.00 0.00 H new ATOM 572 N PHE A 40 9.202 7.265 1.649 1.00 0.00 N ATOM 573 CA PHE A 40 9.109 8.058 2.869 1.00 0.00 C ATOM 574 C PHE A 40 9.493 9.511 2.603 1.00 0.00 C ATOM 575 O PHE A 40 10.544 9.808 2.034 1.00 0.00 O ATOM 576 CB PHE A 40 10.012 7.471 3.955 1.00 0.00 C ATOM 577 CG PHE A 40 9.480 7.665 5.347 1.00 0.00 C ATOM 578 CD1 PHE A 40 8.173 7.327 5.656 1.00 0.00 C ATOM 579 CD2 PHE A 40 10.289 8.185 6.345 1.00 0.00 C ATOM 580 CE1 PHE A 40 7.681 7.504 6.936 1.00 0.00 C ATOM 581 CE2 PHE A 40 9.802 8.363 7.626 1.00 0.00 C ATOM 582 CZ PHE A 40 8.496 8.024 7.922 1.00 0.00 C ATOM 0 H PHE A 40 9.940 7.560 1.009 1.00 0.00 H new ATOM 0 HA PHE A 40 8.075 8.030 3.213 1.00 0.00 H new ATOM 0 HB2 PHE A 40 10.143 6.405 3.770 1.00 0.00 H new ATOM 0 HB3 PHE A 40 10.998 7.930 3.884 1.00 0.00 H new ATOM 0 HD1 PHE A 40 7.531 6.921 4.889 1.00 0.00 H new ATOM 0 HD2 PHE A 40 11.310 8.454 6.119 1.00 0.00 H new ATOM 0 HE1 PHE A 40 6.660 7.236 7.164 1.00 0.00 H new ATOM 0 HE2 PHE A 40 10.443 8.767 8.396 1.00 0.00 H new ATOM 0 HZ PHE A 40 8.113 8.165 8.922 1.00 0.00 H new ATOM 592 N PRO A 41 8.621 10.440 3.024 1.00 0.00 N ATOM 593 CA PRO A 41 7.367 10.098 3.702 1.00 0.00 C ATOM 594 C PRO A 41 6.362 9.439 2.764 1.00 0.00 C ATOM 595 O PRO A 41 6.469 9.556 1.543 1.00 0.00 O ATOM 596 CB PRO A 41 6.842 11.454 4.180 1.00 0.00 C ATOM 597 CG PRO A 41 7.445 12.445 3.245 1.00 0.00 C ATOM 598 CD PRO A 41 8.793 11.894 2.870 1.00 0.00 C ATOM 0 HA PRO A 41 7.521 9.377 4.505 1.00 0.00 H new ATOM 0 HB2 PRO A 41 5.753 11.491 4.147 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.137 11.652 5.211 1.00 0.00 H new ATOM 0 HG2 PRO A 41 6.819 12.580 2.363 1.00 0.00 H new ATOM 0 HG3 PRO A 41 7.541 13.421 3.720 1.00 0.00 H new ATOM 0 HD2 PRO A 41 9.066 12.161 1.849 1.00 0.00 H new ATOM 0 HD3 PRO A 41 9.579 12.277 3.521 1.00 0.00 H new ATOM 606 N ILE A 42 5.386 8.747 3.342 1.00 0.00 N ATOM 607 CA ILE A 42 4.361 8.070 2.557 1.00 0.00 C ATOM 608 C ILE A 42 3.200 9.007 2.245 1.00 0.00 C ATOM 609 O ILE A 42 2.196 9.025 2.957 1.00 0.00 O ATOM 610 CB ILE A 42 3.821 6.827 3.288 1.00 0.00 C ATOM 611 CG1 ILE A 42 4.875 5.717 3.298 1.00 0.00 C ATOM 612 CG2 ILE A 42 2.539 6.341 2.629 1.00 0.00 C ATOM 613 CD1 ILE A 42 4.376 4.416 3.887 1.00 0.00 C ATOM 0 H ILE A 42 5.283 8.640 4.351 1.00 0.00 H new ATOM 0 HA ILE A 42 4.833 7.757 1.626 1.00 0.00 H new ATOM 0 HB ILE A 42 3.596 7.099 4.319 1.00 0.00 H new ATOM 0 HG12 ILE A 42 5.213 5.538 2.277 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.742 6.055 3.866 1.00 0.00 H new ATOM 0 HG21 ILE A 42 2.169 5.462 3.157 1.00 0.00 H new ATOM 0 HG22 ILE A 42 1.788 7.130 2.668 1.00 0.00 H new ATOM 0 HG23 ILE A 42 2.740 6.082 1.589 1.00 0.00 H new ATOM 0 HD11 ILE A 42 5.175 3.675 3.862 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.065 4.579 4.919 1.00 0.00 H new ATOM 0 HD13 ILE A 42 3.528 4.055 3.305 1.00 0.00 H new ATOM 625 N GLU A 43 3.343 9.784 1.176 1.00 0.00 N ATOM 626 CA GLU A 43 2.304 10.724 0.770 1.00 0.00 C ATOM 627 C GLU A 43 0.926 10.071 0.833 1.00 0.00 C ATOM 628 O GLU A 43 -0.018 10.643 1.376 1.00 0.00 O ATOM 629 CB GLU A 43 2.574 11.235 -0.647 1.00 0.00 C ATOM 630 CG GLU A 43 2.705 10.128 -1.679 1.00 0.00 C ATOM 631 CD GLU A 43 2.945 10.661 -3.078 1.00 0.00 C ATOM 632 OE1 GLU A 43 3.913 11.429 -3.262 1.00 0.00 O ATOM 633 OE2 GLU A 43 2.166 10.310 -3.989 1.00 0.00 O ATOM 0 H GLU A 43 4.168 9.781 0.576 1.00 0.00 H new ATOM 0 HA GLU A 43 2.320 11.566 1.462 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.765 11.903 -0.944 1.00 0.00 H new ATOM 0 HB3 GLU A 43 3.490 11.826 -0.643 1.00 0.00 H new ATOM 0 HG2 GLU A 43 3.528 9.470 -1.399 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.798 9.523 -1.675 1.00 0.00 H new ATOM 640 N GLY A 44 0.820 8.870 0.273 1.00 0.00 N ATOM 641 CA GLY A 44 -0.446 8.160 0.276 1.00 0.00 C ATOM 642 C GLY A 44 -0.804 7.619 1.645 1.00 0.00 C ATOM 643 O GLY A 44 -0.134 7.918 2.634 1.00 0.00 O ATOM 0 H GLY A 44 1.588 8.376 -0.182 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -1.236 8.830 -0.064 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.399 7.336 -0.436 1.00 0.00 H new ATOM 647 N LYS A 45 -1.865 6.821 1.706 1.00 0.00 N ATOM 648 CA LYS A 45 -2.313 6.237 2.964 1.00 0.00 C ATOM 649 C LYS A 45 -1.242 5.322 3.551 1.00 0.00 C ATOM 650 O LYS A 45 -0.184 5.125 2.952 1.00 0.00 O ATOM 651 CB LYS A 45 -3.609 5.452 2.753 1.00 0.00 C ATOM 652 CG LYS A 45 -4.864 6.285 2.950 1.00 0.00 C ATOM 653 CD LYS A 45 -5.143 6.533 4.423 1.00 0.00 C ATOM 654 CE LYS A 45 -5.855 7.859 4.640 1.00 0.00 C ATOM 655 NZ LYS A 45 -4.909 9.009 4.607 1.00 0.00 N ATOM 0 H LYS A 45 -2.431 6.564 0.897 1.00 0.00 H new ATOM 0 HA LYS A 45 -2.498 7.049 3.667 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.613 5.038 1.745 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -3.630 4.609 3.444 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -4.753 7.239 2.434 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -5.715 5.775 2.498 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -5.753 5.722 4.820 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -4.205 6.527 4.978 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -6.616 7.993 3.871 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -6.371 7.841 5.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -5.433 9.894 4.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -4.198 8.895 5.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -4.435 9.042 3.682 1.00 0.00 H new ATOM 669 N CYS A 46 -1.524 4.765 4.723 1.00 0.00 N ATOM 670 CA CYS A 46 -0.585 3.870 5.390 1.00 0.00 C ATOM 671 C CYS A 46 -1.205 2.492 5.603 1.00 0.00 C ATOM 672 O CYS A 46 -2.343 2.376 6.058 1.00 0.00 O ATOM 673 CB CYS A 46 -0.151 4.461 6.732 1.00 0.00 C ATOM 674 SG CYS A 46 1.318 3.681 7.442 1.00 0.00 S ATOM 0 H CYS A 46 -2.395 4.917 5.231 1.00 0.00 H new ATOM 0 HA CYS A 46 0.291 3.759 4.750 1.00 0.00 H new ATOM 0 HB2 CYS A 46 0.043 5.526 6.602 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -0.975 4.371 7.440 1.00 0.00 H new ATOM 0 HG CYS A 46 1.608 4.251 8.574 1.00 0.00 H new ATOM 680 N TYR A 47 -0.449 1.452 5.270 1.00 0.00 N ATOM 681 CA TYR A 47 -0.926 0.082 5.421 1.00 0.00 C ATOM 682 C TYR A 47 0.133 -0.793 6.085 1.00 0.00 C ATOM 683 O TYR A 47 1.329 -0.510 6.006 1.00 0.00 O ATOM 684 CB TYR A 47 -1.305 -0.501 4.059 1.00 0.00 C ATOM 685 CG TYR A 47 -2.266 0.364 3.276 1.00 0.00 C ATOM 686 CD1 TYR A 47 -1.910 1.647 2.878 1.00 0.00 C ATOM 687 CD2 TYR A 47 -3.529 -0.102 2.932 1.00 0.00 C ATOM 688 CE1 TYR A 47 -2.786 2.441 2.163 1.00 0.00 C ATOM 689 CE2 TYR A 47 -4.410 0.685 2.216 1.00 0.00 C ATOM 690 CZ TYR A 47 -4.034 1.956 1.834 1.00 0.00 C ATOM 691 OH TYR A 47 -4.908 2.743 1.121 1.00 0.00 O ATOM 0 H TYR A 47 0.496 1.531 4.894 1.00 0.00 H new ATOM 0 HA TYR A 47 -1.809 0.100 6.059 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -0.399 -0.647 3.471 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -1.752 -1.484 4.206 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -0.933 2.030 3.132 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -3.827 -1.097 3.230 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.495 3.437 1.863 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.388 0.307 1.957 1.00 0.00 H new ATOM 0 HH TYR A 47 -5.743 2.252 0.971 1.00 0.00 H new ATOM 701 N LYS A 48 -0.315 -1.859 6.739 1.00 0.00 N ATOM 702 CA LYS A 48 0.591 -2.779 7.416 1.00 0.00 C ATOM 703 C LYS A 48 -0.029 -4.167 7.532 1.00 0.00 C ATOM 704 O LYS A 48 -1.251 -4.311 7.572 1.00 0.00 O ATOM 705 CB LYS A 48 0.943 -2.248 8.808 1.00 0.00 C ATOM 706 CG LYS A 48 -0.197 -2.356 9.806 1.00 0.00 C ATOM 707 CD LYS A 48 0.145 -1.672 11.119 1.00 0.00 C ATOM 708 CE LYS A 48 -0.808 -2.088 12.229 1.00 0.00 C ATOM 709 NZ LYS A 48 -0.539 -3.474 12.701 1.00 0.00 N ATOM 0 H LYS A 48 -1.301 -2.107 6.815 1.00 0.00 H new ATOM 0 HA LYS A 48 1.501 -2.856 6.822 1.00 0.00 H new ATOM 0 HB2 LYS A 48 1.803 -2.798 9.191 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.244 -1.204 8.724 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.095 -1.906 9.384 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -0.423 -3.406 9.990 1.00 0.00 H new ATOM 0 HD2 LYS A 48 1.167 -1.920 11.404 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.104 -0.591 10.989 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -0.716 -1.395 13.065 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -1.835 -2.019 11.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -1.063 -3.649 13.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.845 -4.153 11.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 0.480 -3.590 12.876 1.00 0.00 H new ATOM 723 N CYS A 49 0.821 -5.187 7.586 1.00 0.00 N ATOM 724 CA CYS A 49 0.358 -6.565 7.698 1.00 0.00 C ATOM 725 C CYS A 49 0.194 -6.967 9.161 1.00 0.00 C ATOM 726 O CYS A 49 1.109 -6.802 9.968 1.00 0.00 O ATOM 727 CB CYS A 49 1.337 -7.513 7.003 1.00 0.00 C ATOM 728 SG CYS A 49 0.711 -9.211 6.800 1.00 0.00 S ATOM 0 H CYS A 49 1.835 -5.085 7.554 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.614 -6.636 7.209 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.583 -7.108 6.021 1.00 0.00 H new ATOM 0 HB3 CYS A 49 2.264 -7.545 7.576 1.00 0.00 H new ATOM 0 HG CYS A 49 1.712 -10.037 6.731 1.00 0.00 H new ATOM 733 N THR A 50 -0.979 -7.495 9.496 1.00 0.00 N ATOM 734 CA THR A 50 -1.264 -7.920 10.861 1.00 0.00 C ATOM 735 C THR A 50 -0.854 -9.372 11.082 1.00 0.00 C ATOM 736 O THR A 50 -1.191 -9.972 12.101 1.00 0.00 O ATOM 737 CB THR A 50 -2.758 -7.764 11.197 1.00 0.00 C ATOM 738 OG1 THR A 50 -3.507 -8.836 10.615 1.00 0.00 O ATOM 739 CG2 THR A 50 -3.291 -6.432 10.689 1.00 0.00 C ATOM 0 H THR A 50 -1.747 -7.639 8.841 1.00 0.00 H new ATOM 0 HA THR A 50 -0.682 -7.277 11.520 1.00 0.00 H new ATOM 0 HB THR A 50 -2.868 -7.792 12.281 1.00 0.00 H new ATOM 0 HG1 THR A 50 -4.456 -8.729 10.835 1.00 0.00 H new ATOM 0 HG21 THR A 50 -4.349 -6.344 10.938 1.00 0.00 H new ATOM 0 HG22 THR A 50 -2.739 -5.617 11.157 1.00 0.00 H new ATOM 0 HG23 THR A 50 -3.167 -6.379 9.607 1.00 0.00 H new ATOM 747 N GLU A 51 -0.124 -9.929 10.120 1.00 0.00 N ATOM 748 CA GLU A 51 0.331 -11.311 10.211 1.00 0.00 C ATOM 749 C GLU A 51 1.855 -11.385 10.182 1.00 0.00 C ATOM 750 O GLU A 51 2.454 -12.314 10.726 1.00 0.00 O ATOM 751 CB GLU A 51 -0.253 -12.140 9.066 1.00 0.00 C ATOM 752 CG GLU A 51 -1.770 -12.220 9.084 1.00 0.00 C ATOM 753 CD GLU A 51 -2.294 -13.505 8.473 1.00 0.00 C ATOM 754 OE1 GLU A 51 -1.920 -14.591 8.964 1.00 0.00 O ATOM 755 OE2 GLU A 51 -3.077 -13.425 7.504 1.00 0.00 O ATOM 0 H GLU A 51 0.164 -9.445 9.270 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.017 -11.720 11.160 1.00 0.00 H new ATOM 0 HB2 GLU A 51 0.068 -11.711 8.117 1.00 0.00 H new ATOM 0 HB3 GLU A 51 0.156 -13.149 9.114 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -2.122 -12.141 10.113 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -2.181 -11.370 8.540 1.00 0.00 H new ATOM 762 N CYS A 52 2.477 -10.400 9.542 1.00 0.00 N ATOM 763 CA CYS A 52 3.930 -10.352 9.440 1.00 0.00 C ATOM 764 C CYS A 52 4.527 -9.506 10.560 1.00 0.00 C ATOM 765 O CYS A 52 3.813 -9.045 11.451 1.00 0.00 O ATOM 766 CB CYS A 52 4.348 -9.787 8.081 1.00 0.00 C ATOM 767 SG CYS A 52 4.128 -10.947 6.693 1.00 0.00 S ATOM 0 H CYS A 52 1.997 -9.624 9.086 1.00 0.00 H new ATOM 0 HA CYS A 52 4.310 -11.369 9.536 1.00 0.00 H new ATOM 0 HB2 CYS A 52 3.770 -8.885 7.881 1.00 0.00 H new ATOM 0 HB3 CYS A 52 5.396 -9.490 8.130 1.00 0.00 H new ATOM 0 HG CYS A 52 3.554 -10.333 5.701 1.00 0.00 H new ATOM 772 N ILE A 53 5.840 -9.306 10.508 1.00 0.00 N ATOM 773 CA ILE A 53 6.532 -8.515 11.518 1.00 0.00 C ATOM 774 C ILE A 53 7.227 -7.311 10.891 1.00 0.00 C ATOM 775 O ILE A 53 7.914 -7.437 9.877 1.00 0.00 O ATOM 776 CB ILE A 53 7.575 -9.357 12.276 1.00 0.00 C ATOM 777 CG1 ILE A 53 6.940 -10.650 12.792 1.00 0.00 C ATOM 778 CG2 ILE A 53 8.167 -8.556 13.426 1.00 0.00 C ATOM 779 CD1 ILE A 53 6.004 -10.440 13.961 1.00 0.00 C ATOM 0 H ILE A 53 6.445 -9.681 9.778 1.00 0.00 H new ATOM 0 HA ILE A 53 5.775 -8.170 12.222 1.00 0.00 H new ATOM 0 HB ILE A 53 8.380 -9.618 11.589 1.00 0.00 H new ATOM 0 HG12 ILE A 53 6.391 -11.125 11.979 1.00 0.00 H new ATOM 0 HG13 ILE A 53 7.730 -11.340 13.089 1.00 0.00 H new ATOM 0 HG21 ILE A 53 8.903 -9.164 13.952 1.00 0.00 H new ATOM 0 HG22 ILE A 53 8.650 -7.660 13.035 1.00 0.00 H new ATOM 0 HG23 ILE A 53 7.373 -8.269 14.116 1.00 0.00 H new ATOM 0 HD11 ILE A 53 5.591 -11.399 14.273 1.00 0.00 H new ATOM 0 HD12 ILE A 53 6.552 -9.993 14.790 1.00 0.00 H new ATOM 0 HD13 ILE A 53 5.193 -9.776 13.663 1.00 0.00 H new ATOM 791 N GLU A 54 7.044 -6.144 11.502 1.00 0.00 N ATOM 792 CA GLU A 54 7.655 -4.917 11.003 1.00 0.00 C ATOM 793 C GLU A 54 7.445 -4.778 9.498 1.00 0.00 C ATOM 794 O GLU A 54 8.401 -4.615 8.740 1.00 0.00 O ATOM 795 CB GLU A 54 9.150 -4.899 11.325 1.00 0.00 C ATOM 796 CG GLU A 54 9.452 -4.850 12.813 1.00 0.00 C ATOM 797 CD GLU A 54 10.755 -4.139 13.121 1.00 0.00 C ATOM 798 OE1 GLU A 54 11.783 -4.488 12.505 1.00 0.00 O ATOM 799 OE2 GLU A 54 10.747 -3.231 13.979 1.00 0.00 O ATOM 0 H GLU A 54 6.478 -6.023 12.342 1.00 0.00 H new ATOM 0 HA GLU A 54 7.174 -4.074 11.498 1.00 0.00 H new ATOM 0 HB2 GLU A 54 9.616 -5.787 10.897 1.00 0.00 H new ATOM 0 HB3 GLU A 54 9.607 -4.035 10.842 1.00 0.00 H new ATOM 0 HG2 GLU A 54 8.636 -4.344 13.329 1.00 0.00 H new ATOM 0 HG3 GLU A 54 9.496 -5.866 13.205 1.00 0.00 H new ATOM 806 N TYR A 55 6.188 -4.845 9.073 1.00 0.00 N ATOM 807 CA TYR A 55 5.853 -4.730 7.659 1.00 0.00 C ATOM 808 C TYR A 55 4.809 -3.640 7.434 1.00 0.00 C ATOM 809 O TYR A 55 3.757 -3.630 8.073 1.00 0.00 O ATOM 810 CB TYR A 55 5.333 -6.066 7.126 1.00 0.00 C ATOM 811 CG TYR A 55 5.515 -6.235 5.634 1.00 0.00 C ATOM 812 CD1 TYR A 55 4.555 -5.778 4.741 1.00 0.00 C ATOM 813 CD2 TYR A 55 6.649 -6.851 5.118 1.00 0.00 C ATOM 814 CE1 TYR A 55 4.716 -5.931 3.378 1.00 0.00 C ATOM 815 CE2 TYR A 55 6.820 -7.007 3.756 1.00 0.00 C ATOM 816 CZ TYR A 55 5.851 -6.546 2.890 1.00 0.00 C ATOM 817 OH TYR A 55 6.016 -6.699 1.533 1.00 0.00 O ATOM 0 H TYR A 55 5.385 -4.978 9.687 1.00 0.00 H new ATOM 0 HA TYR A 55 6.759 -4.458 7.118 1.00 0.00 H new ATOM 0 HB2 TYR A 55 5.847 -6.878 7.641 1.00 0.00 H new ATOM 0 HB3 TYR A 55 4.274 -6.156 7.367 1.00 0.00 H new ATOM 0 HD1 TYR A 55 3.667 -5.294 5.119 1.00 0.00 H new ATOM 0 HD2 TYR A 55 7.410 -7.214 5.793 1.00 0.00 H new ATOM 0 HE1 TYR A 55 3.958 -5.571 2.698 1.00 0.00 H new ATOM 0 HE2 TYR A 55 7.708 -7.487 3.372 1.00 0.00 H new ATOM 0 HH TYR A 55 6.868 -7.150 1.356 1.00 0.00 H new ATOM 827 N HIS A 56 5.109 -2.722 6.520 1.00 0.00 N ATOM 828 CA HIS A 56 4.197 -1.627 6.208 1.00 0.00 C ATOM 829 C HIS A 56 4.322 -1.217 4.744 1.00 0.00 C ATOM 830 O HIS A 56 5.428 -1.048 4.228 1.00 0.00 O ATOM 831 CB HIS A 56 4.479 -0.428 7.112 1.00 0.00 C ATOM 832 CG HIS A 56 4.626 -0.789 8.558 1.00 0.00 C ATOM 833 ND1 HIS A 56 5.769 -1.356 9.081 1.00 0.00 N ATOM 834 CD2 HIS A 56 3.765 -0.659 9.595 1.00 0.00 C ATOM 835 CE1 HIS A 56 5.604 -1.561 10.375 1.00 0.00 C ATOM 836 NE2 HIS A 56 4.396 -1.146 10.712 1.00 0.00 N ATOM 0 H HIS A 56 5.976 -2.715 5.983 1.00 0.00 H new ATOM 0 HA HIS A 56 3.178 -1.973 6.384 1.00 0.00 H new ATOM 0 HB2 HIS A 56 5.391 0.064 6.775 1.00 0.00 H new ATOM 0 HB3 HIS A 56 3.669 0.294 7.007 1.00 0.00 H new ATOM 0 HD2 HIS A 56 2.767 -0.248 9.551 1.00 0.00 H new ATOM 0 HE1 HIS A 56 6.333 -1.994 11.044 1.00 0.00 H new ATOM 0 HE2 HIS A 56 3.997 -1.182 11.650 1.00 0.00 H new ATOM 844 N LEU A 57 3.183 -1.057 4.080 1.00 0.00 N ATOM 845 CA LEU A 57 3.165 -0.667 2.674 1.00 0.00 C ATOM 846 C LEU A 57 2.577 0.731 2.505 1.00 0.00 C ATOM 847 O LEU A 57 2.214 1.386 3.482 1.00 0.00 O ATOM 848 CB LEU A 57 2.357 -1.675 1.855 1.00 0.00 C ATOM 849 CG LEU A 57 3.077 -2.973 1.489 1.00 0.00 C ATOM 850 CD1 LEU A 57 2.157 -3.889 0.697 1.00 0.00 C ATOM 851 CD2 LEU A 57 4.344 -2.676 0.702 1.00 0.00 C ATOM 0 H LEU A 57 2.260 -1.191 4.492 1.00 0.00 H new ATOM 0 HA LEU A 57 4.193 -0.655 2.312 1.00 0.00 H new ATOM 0 HB2 LEU A 57 1.456 -1.928 2.414 1.00 0.00 H new ATOM 0 HB3 LEU A 57 2.035 -1.189 0.934 1.00 0.00 H new ATOM 0 HG LEU A 57 3.357 -3.483 2.411 1.00 0.00 H new ATOM 0 HD11 LEU A 57 2.687 -4.808 0.445 1.00 0.00 H new ATOM 0 HD12 LEU A 57 1.279 -4.129 1.296 1.00 0.00 H new ATOM 0 HD13 LEU A 57 1.845 -3.388 -0.219 1.00 0.00 H new ATOM 0 HD21 LEU A 57 4.844 -3.611 0.450 1.00 0.00 H new ATOM 0 HD22 LEU A 57 4.087 -2.144 -0.214 1.00 0.00 H new ATOM 0 HD23 LEU A 57 5.011 -2.060 1.305 1.00 0.00 H new ATOM 863 N CYS A 58 2.485 1.181 1.258 1.00 0.00 N ATOM 864 CA CYS A 58 1.940 2.500 0.959 1.00 0.00 C ATOM 865 C CYS A 58 0.794 2.400 -0.044 1.00 0.00 C ATOM 866 O CYS A 58 0.792 1.529 -0.913 1.00 0.00 O ATOM 867 CB CYS A 58 3.036 3.415 0.410 1.00 0.00 C ATOM 868 SG CYS A 58 3.744 2.859 -1.174 1.00 0.00 S ATOM 0 H CYS A 58 2.781 0.651 0.438 1.00 0.00 H new ATOM 0 HA CYS A 58 1.552 2.925 1.885 1.00 0.00 H new ATOM 0 HB2 CYS A 58 2.627 4.417 0.281 1.00 0.00 H new ATOM 0 HB3 CYS A 58 3.836 3.489 1.147 1.00 0.00 H new ATOM 0 HG CYS A 58 5.041 2.850 -1.090 1.00 0.00 H new ATOM 873 N GLN A 59 -0.177 3.299 0.084 1.00 0.00 N ATOM 874 CA GLN A 59 -1.328 3.312 -0.811 1.00 0.00 C ATOM 875 C GLN A 59 -0.927 2.888 -2.219 1.00 0.00 C ATOM 876 O GLN A 59 -1.673 2.187 -2.902 1.00 0.00 O ATOM 877 CB GLN A 59 -1.958 4.705 -0.845 1.00 0.00 C ATOM 878 CG GLN A 59 -2.986 4.881 -1.951 1.00 0.00 C ATOM 879 CD GLN A 59 -4.261 4.103 -1.692 1.00 0.00 C ATOM 880 OE1 GLN A 59 -5.223 4.633 -1.134 1.00 0.00 O ATOM 881 NE2 GLN A 59 -4.276 2.838 -2.096 1.00 0.00 N ATOM 0 H GLN A 59 -0.189 4.027 0.798 1.00 0.00 H new ATOM 0 HA GLN A 59 -2.060 2.599 -0.431 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -2.433 4.903 0.116 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -1.170 5.448 -0.971 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -3.225 5.939 -2.054 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -2.554 4.558 -2.898 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -3.457 2.439 -2.554 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -5.107 2.265 -1.948 1.00 0.00 H new ATOM 890 N GLU A 60 0.256 3.317 -2.647 1.00 0.00 N ATOM 891 CA GLU A 60 0.755 2.982 -3.976 1.00 0.00 C ATOM 892 C GLU A 60 0.938 1.474 -4.124 1.00 0.00 C ATOM 893 O GLU A 60 0.219 0.821 -4.881 1.00 0.00 O ATOM 894 CB GLU A 60 2.081 3.697 -4.242 1.00 0.00 C ATOM 895 CG GLU A 60 2.299 4.051 -5.704 1.00 0.00 C ATOM 896 CD GLU A 60 1.040 4.568 -6.372 1.00 0.00 C ATOM 897 OE1 GLU A 60 0.781 5.787 -6.291 1.00 0.00 O ATOM 898 OE2 GLU A 60 0.313 3.752 -6.978 1.00 0.00 O ATOM 0 H GLU A 60 0.887 3.897 -2.093 1.00 0.00 H new ATOM 0 HA GLU A 60 0.019 3.314 -4.708 1.00 0.00 H new ATOM 0 HB2 GLU A 60 2.118 4.609 -3.647 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.900 3.062 -3.904 1.00 0.00 H new ATOM 0 HG2 GLU A 60 3.082 4.806 -5.779 1.00 0.00 H new ATOM 0 HG3 GLU A 60 2.654 3.170 -6.238 1.00 0.00 H new ATOM 905 N CYS A 61 1.907 0.928 -3.397 1.00 0.00 N ATOM 906 CA CYS A 61 2.187 -0.502 -3.446 1.00 0.00 C ATOM 907 C CYS A 61 0.917 -1.314 -3.209 1.00 0.00 C ATOM 908 O CYS A 61 0.781 -2.433 -3.704 1.00 0.00 O ATOM 909 CB CYS A 61 3.244 -0.872 -2.404 1.00 0.00 C ATOM 910 SG CYS A 61 4.941 -0.393 -2.864 1.00 0.00 S ATOM 0 H CYS A 61 2.512 1.455 -2.767 1.00 0.00 H new ATOM 0 HA CYS A 61 2.568 -0.738 -4.440 1.00 0.00 H new ATOM 0 HB2 CYS A 61 2.988 -0.397 -1.457 1.00 0.00 H new ATOM 0 HB3 CYS A 61 3.214 -1.949 -2.238 1.00 0.00 H new ATOM 0 HG CYS A 61 5.602 -0.057 -1.796 1.00 0.00 H new ATOM 915 N PHE A 62 -0.011 -0.742 -2.448 1.00 0.00 N ATOM 916 CA PHE A 62 -1.270 -1.412 -2.144 1.00 0.00 C ATOM 917 C PHE A 62 -2.134 -1.540 -3.395 1.00 0.00 C ATOM 918 O PHE A 62 -2.874 -2.510 -3.555 1.00 0.00 O ATOM 919 CB PHE A 62 -2.031 -0.646 -1.060 1.00 0.00 C ATOM 920 CG PHE A 62 -3.103 -1.458 -0.393 1.00 0.00 C ATOM 921 CD1 PHE A 62 -2.799 -2.290 0.672 1.00 0.00 C ATOM 922 CD2 PHE A 62 -4.416 -1.390 -0.831 1.00 0.00 C ATOM 923 CE1 PHE A 62 -3.784 -3.039 1.289 1.00 0.00 C ATOM 924 CE2 PHE A 62 -5.405 -2.136 -0.218 1.00 0.00 C ATOM 925 CZ PHE A 62 -5.088 -2.962 0.843 1.00 0.00 C ATOM 0 H PHE A 62 0.085 0.184 -2.031 1.00 0.00 H new ATOM 0 HA PHE A 62 -1.041 -2.413 -1.779 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -1.324 -0.302 -0.305 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -2.482 0.242 -1.503 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -1.780 -2.354 1.025 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -4.669 -0.747 -1.661 1.00 0.00 H new ATOM 0 HE1 PHE A 62 -3.533 -3.683 2.119 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -6.425 -2.073 -0.568 1.00 0.00 H new ATOM 0 HZ PHE A 62 -5.859 -3.546 1.323 1.00 0.00 H new ATOM 935 N ASP A 63 -2.035 -0.552 -4.278 1.00 0.00 N ATOM 936 CA ASP A 63 -2.806 -0.553 -5.515 1.00 0.00 C ATOM 937 C ASP A 63 -2.585 -1.846 -6.293 1.00 0.00 C ATOM 938 O ASP A 63 -3.466 -2.302 -7.022 1.00 0.00 O ATOM 939 CB ASP A 63 -2.424 0.649 -6.381 1.00 0.00 C ATOM 940 CG ASP A 63 -3.326 0.802 -7.590 1.00 0.00 C ATOM 941 OD1 ASP A 63 -3.473 -0.179 -8.348 1.00 0.00 O ATOM 942 OD2 ASP A 63 -3.884 1.904 -7.778 1.00 0.00 O ATOM 0 H ASP A 63 -1.428 0.259 -4.160 1.00 0.00 H new ATOM 0 HA ASP A 63 -3.862 -0.483 -5.255 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -2.471 1.556 -5.779 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -1.392 0.540 -6.713 1.00 0.00 H new ATOM 947 N SER A 64 -1.403 -2.432 -6.133 1.00 0.00 N ATOM 948 CA SER A 64 -1.063 -3.671 -6.824 1.00 0.00 C ATOM 949 C SER A 64 -1.700 -4.871 -6.131 1.00 0.00 C ATOM 950 O SER A 64 -1.865 -5.933 -6.732 1.00 0.00 O ATOM 951 CB SER A 64 0.455 -3.847 -6.883 1.00 0.00 C ATOM 952 OG SER A 64 0.801 -5.100 -7.448 1.00 0.00 O ATOM 0 H SER A 64 -0.664 -2.069 -5.531 1.00 0.00 H new ATOM 0 HA SER A 64 -1.453 -3.611 -7.840 1.00 0.00 H new ATOM 0 HB2 SER A 64 0.895 -3.044 -7.474 1.00 0.00 H new ATOM 0 HB3 SER A 64 0.873 -3.769 -5.879 1.00 0.00 H new ATOM 0 HG SER A 64 1.777 -5.188 -7.476 1.00 0.00 H new ATOM 958 N TYR A 65 -2.056 -4.695 -4.864 1.00 0.00 N ATOM 959 CA TYR A 65 -2.672 -5.763 -4.087 1.00 0.00 C ATOM 960 C TYR A 65 -1.830 -7.034 -4.144 1.00 0.00 C ATOM 961 O TYR A 65 -2.336 -8.114 -4.453 1.00 0.00 O ATOM 962 CB TYR A 65 -4.083 -6.049 -4.604 1.00 0.00 C ATOM 963 CG TYR A 65 -5.105 -5.019 -4.178 1.00 0.00 C ATOM 964 CD1 TYR A 65 -5.026 -3.707 -4.627 1.00 0.00 C ATOM 965 CD2 TYR A 65 -6.148 -5.358 -3.325 1.00 0.00 C ATOM 966 CE1 TYR A 65 -5.956 -2.762 -4.240 1.00 0.00 C ATOM 967 CE2 TYR A 65 -7.084 -4.420 -2.934 1.00 0.00 C ATOM 968 CZ TYR A 65 -6.984 -3.124 -3.394 1.00 0.00 C ATOM 969 OH TYR A 65 -7.913 -2.186 -3.005 1.00 0.00 O ATOM 0 H TYR A 65 -1.928 -3.822 -4.353 1.00 0.00 H new ATOM 0 HA TYR A 65 -2.732 -5.435 -3.049 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -4.059 -6.096 -5.693 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -4.399 -7.030 -4.249 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -4.223 -3.421 -5.290 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -6.228 -6.372 -2.961 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -5.879 -1.746 -4.597 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -7.890 -4.700 -2.272 1.00 0.00 H new ATOM 0 HH TYR A 65 -8.570 -2.604 -2.410 1.00 0.00 H new ATOM 979 N CYS A 66 -0.544 -6.897 -3.843 1.00 0.00 N ATOM 980 CA CYS A 66 0.371 -8.034 -3.860 1.00 0.00 C ATOM 981 C CYS A 66 0.360 -8.760 -2.519 1.00 0.00 C ATOM 982 O CYS A 66 -0.061 -9.914 -2.430 1.00 0.00 O ATOM 983 CB CYS A 66 1.790 -7.568 -4.190 1.00 0.00 C ATOM 984 SG CYS A 66 2.855 -8.866 -4.860 1.00 0.00 S ATOM 0 H CYS A 66 -0.111 -6.011 -3.584 1.00 0.00 H new ATOM 0 HA CYS A 66 0.036 -8.728 -4.631 1.00 0.00 H new ATOM 0 HB2 CYS A 66 1.735 -6.751 -4.909 1.00 0.00 H new ATOM 0 HB3 CYS A 66 2.249 -7.167 -3.286 1.00 0.00 H new ATOM 0 HG CYS A 66 4.033 -8.375 -5.110 1.00 0.00 H new ATOM 990 N HIS A 67 0.827 -8.078 -1.478 1.00 0.00 N ATOM 991 CA HIS A 67 0.872 -8.659 -0.141 1.00 0.00 C ATOM 992 C HIS A 67 -0.533 -8.812 0.432 1.00 0.00 C ATOM 993 O HIS A 67 -0.731 -9.480 1.448 1.00 0.00 O ATOM 994 CB HIS A 67 1.723 -7.791 0.786 1.00 0.00 C ATOM 995 CG HIS A 67 2.313 -8.545 1.938 1.00 0.00 C ATOM 996 ND1 HIS A 67 3.672 -8.660 2.145 1.00 0.00 N ATOM 997 CD2 HIS A 67 1.721 -9.224 2.948 1.00 0.00 C ATOM 998 CE1 HIS A 67 3.890 -9.378 3.233 1.00 0.00 C ATOM 999 NE2 HIS A 67 2.722 -9.732 3.739 1.00 0.00 N ATOM 0 H HIS A 67 1.180 -7.123 -1.535 1.00 0.00 H new ATOM 0 HA HIS A 67 1.324 -9.648 -0.216 1.00 0.00 H new ATOM 0 HB2 HIS A 67 2.529 -7.338 0.208 1.00 0.00 H new ATOM 0 HB3 HIS A 67 1.110 -6.976 1.171 1.00 0.00 H new ATOM 0 HD1 HIS A 67 4.395 -8.254 1.551 1.00 0.00 H new ATOM 0 HD2 HIS A 67 0.659 -9.344 3.103 1.00 0.00 H new ATOM 0 HE1 HIS A 67 4.858 -9.632 3.639 1.00 0.00 H new ATOM 1007 N LEU A 68 -1.506 -8.189 -0.224 1.00 0.00 N ATOM 1008 CA LEU A 68 -2.893 -8.255 0.221 1.00 0.00 C ATOM 1009 C LEU A 68 -3.253 -9.666 0.675 1.00 0.00 C ATOM 1010 O LEU A 68 -4.177 -9.857 1.466 1.00 0.00 O ATOM 1011 CB LEU A 68 -3.832 -7.814 -0.904 1.00 0.00 C ATOM 1012 CG LEU A 68 -4.179 -6.325 -0.944 1.00 0.00 C ATOM 1013 CD1 LEU A 68 -5.440 -6.049 -0.139 1.00 0.00 C ATOM 1014 CD2 LEU A 68 -3.018 -5.492 -0.421 1.00 0.00 C ATOM 0 H LEU A 68 -1.360 -7.632 -1.066 1.00 0.00 H new ATOM 0 HA LEU A 68 -3.009 -7.580 1.069 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -3.378 -8.086 -1.857 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -4.759 -8.381 -0.819 1.00 0.00 H new ATOM 0 HG LEU A 68 -4.365 -6.043 -1.980 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -5.671 -4.985 -0.179 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -6.271 -6.617 -0.558 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -5.283 -6.347 0.897 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -3.283 -4.435 -0.457 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -2.801 -5.777 0.608 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -2.137 -5.666 -1.039 1.00 0.00 H new ATOM 1026 N SER A 69 -2.516 -10.650 0.171 1.00 0.00 N ATOM 1027 CA SER A 69 -2.758 -12.044 0.524 1.00 0.00 C ATOM 1028 C SER A 69 -2.964 -12.196 2.028 1.00 0.00 C ATOM 1029 O SER A 69 -3.667 -13.100 2.481 1.00 0.00 O ATOM 1030 CB SER A 69 -1.589 -12.918 0.067 1.00 0.00 C ATOM 1031 OG SER A 69 -1.418 -12.849 -1.339 1.00 0.00 O ATOM 0 H SER A 69 -1.746 -10.508 -0.483 1.00 0.00 H new ATOM 0 HA SER A 69 -3.666 -12.369 0.016 1.00 0.00 H new ATOM 0 HB2 SER A 69 -0.674 -12.595 0.564 1.00 0.00 H new ATOM 0 HB3 SER A 69 -1.766 -13.952 0.364 1.00 0.00 H new ATOM 0 HG SER A 69 -0.664 -13.415 -1.605 1.00 0.00 H new ATOM 1037 N HIS A 70 -2.345 -11.305 2.796 1.00 0.00 N ATOM 1038 CA HIS A 70 -2.461 -11.339 4.250 1.00 0.00 C ATOM 1039 C HIS A 70 -3.449 -10.286 4.741 1.00 0.00 C ATOM 1040 O HIS A 70 -3.990 -9.510 3.952 1.00 0.00 O ATOM 1041 CB HIS A 70 -1.093 -11.114 4.896 1.00 0.00 C ATOM 1042 CG HIS A 70 -0.286 -12.367 5.043 1.00 0.00 C ATOM 1043 ND1 HIS A 70 1.055 -12.365 5.364 1.00 0.00 N ATOM 1044 CD2 HIS A 70 -0.639 -13.667 4.913 1.00 0.00 C ATOM 1045 CE1 HIS A 70 1.493 -13.610 5.423 1.00 0.00 C ATOM 1046 NE2 HIS A 70 0.484 -14.420 5.154 1.00 0.00 N ATOM 0 H HIS A 70 -1.759 -10.552 2.437 1.00 0.00 H new ATOM 0 HA HIS A 70 -2.833 -12.322 4.538 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.531 -10.398 4.297 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -1.234 -10.665 5.879 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -1.621 -14.042 4.666 1.00 0.00 H new ATOM 0 HE1 HIS A 70 2.504 -13.914 5.652 1.00 0.00 H new ATOM 0 HE2 HIS A 70 0.532 -15.439 5.129 1.00 0.00 H new ATOM 1054 N THR A 71 -3.681 -10.264 6.050 1.00 0.00 N ATOM 1055 CA THR A 71 -4.605 -9.307 6.646 1.00 0.00 C ATOM 1056 C THR A 71 -3.939 -7.951 6.847 1.00 0.00 C ATOM 1057 O THR A 71 -3.063 -7.799 7.699 1.00 0.00 O ATOM 1058 CB THR A 71 -5.138 -9.811 8.001 1.00 0.00 C ATOM 1059 OG1 THR A 71 -5.557 -11.175 7.886 1.00 0.00 O ATOM 1060 CG2 THR A 71 -6.303 -8.955 8.476 1.00 0.00 C ATOM 0 H THR A 71 -3.242 -10.898 6.717 1.00 0.00 H new ATOM 0 HA THR A 71 -5.439 -9.199 5.953 1.00 0.00 H new ATOM 0 HB THR A 71 -4.333 -9.740 8.733 1.00 0.00 H new ATOM 0 HG1 THR A 71 -5.893 -11.488 8.752 1.00 0.00 H new ATOM 0 HG21 THR A 71 -6.663 -9.330 9.434 1.00 0.00 H new ATOM 0 HG22 THR A 71 -5.973 -7.923 8.591 1.00 0.00 H new ATOM 0 HG23 THR A 71 -7.109 -8.999 7.744 1.00 0.00 H new ATOM 1068 N PHE A 72 -4.360 -6.967 6.059 1.00 0.00 N ATOM 1069 CA PHE A 72 -3.803 -5.623 6.151 1.00 0.00 C ATOM 1070 C PHE A 72 -4.822 -4.651 6.739 1.00 0.00 C ATOM 1071 O PHE A 72 -6.013 -4.956 6.822 1.00 0.00 O ATOM 1072 CB PHE A 72 -3.357 -5.137 4.770 1.00 0.00 C ATOM 1073 CG PHE A 72 -1.922 -5.451 4.459 1.00 0.00 C ATOM 1074 CD1 PHE A 72 -1.418 -6.726 4.660 1.00 0.00 C ATOM 1075 CD2 PHE A 72 -1.075 -4.471 3.966 1.00 0.00 C ATOM 1076 CE1 PHE A 72 -0.098 -7.019 4.375 1.00 0.00 C ATOM 1077 CE2 PHE A 72 0.246 -4.758 3.678 1.00 0.00 C ATOM 1078 CZ PHE A 72 0.735 -6.033 3.884 1.00 0.00 C ATOM 0 H PHE A 72 -5.085 -7.075 5.350 1.00 0.00 H new ATOM 0 HA PHE A 72 -2.938 -5.660 6.813 1.00 0.00 H new ATOM 0 HB2 PHE A 72 -3.993 -5.592 4.011 1.00 0.00 H new ATOM 0 HB3 PHE A 72 -3.507 -4.059 4.707 1.00 0.00 H new ATOM 0 HD1 PHE A 72 -2.065 -7.501 5.044 1.00 0.00 H new ATOM 0 HD2 PHE A 72 -1.452 -3.472 3.805 1.00 0.00 H new ATOM 0 HE1 PHE A 72 0.282 -8.017 4.536 1.00 0.00 H new ATOM 0 HE2 PHE A 72 0.895 -3.986 3.292 1.00 0.00 H new ATOM 0 HZ PHE A 72 1.767 -6.259 3.661 1.00 0.00 H new ATOM 1088 N THR A 73 -4.346 -3.479 7.147 1.00 0.00 N ATOM 1089 CA THR A 73 -5.214 -2.463 7.730 1.00 0.00 C ATOM 1090 C THR A 73 -4.679 -1.061 7.457 1.00 0.00 C ATOM 1091 O THR A 73 -3.488 -0.798 7.621 1.00 0.00 O ATOM 1092 CB THR A 73 -5.363 -2.656 9.251 1.00 0.00 C ATOM 1093 OG1 THR A 73 -4.072 -2.794 9.856 1.00 0.00 O ATOM 1094 CG2 THR A 73 -6.208 -3.882 9.560 1.00 0.00 C ATOM 0 H THR A 73 -3.364 -3.210 7.085 1.00 0.00 H new ATOM 0 HA THR A 73 -6.191 -2.575 7.260 1.00 0.00 H new ATOM 0 HB THR A 73 -5.863 -1.778 9.660 1.00 0.00 H new ATOM 0 HG1 THR A 73 -4.175 -2.915 10.823 1.00 0.00 H new ATOM 0 HG21 THR A 73 -6.299 -3.998 10.640 1.00 0.00 H new ATOM 0 HG22 THR A 73 -7.199 -3.760 9.123 1.00 0.00 H new ATOM 0 HG23 THR A 73 -5.732 -4.768 9.139 1.00 0.00 H new ATOM 1102 N PHE A 74 -5.567 -0.165 7.039 1.00 0.00 N ATOM 1103 CA PHE A 74 -5.184 1.210 6.743 1.00 0.00 C ATOM 1104 C PHE A 74 -5.645 2.154 7.851 1.00 0.00 C ATOM 1105 O PHE A 74 -6.670 1.921 8.492 1.00 0.00 O ATOM 1106 CB PHE A 74 -5.778 1.650 5.403 1.00 0.00 C ATOM 1107 CG PHE A 74 -7.176 2.186 5.514 1.00 0.00 C ATOM 1108 CD1 PHE A 74 -7.401 3.500 5.891 1.00 0.00 C ATOM 1109 CD2 PHE A 74 -8.267 1.376 5.242 1.00 0.00 C ATOM 1110 CE1 PHE A 74 -8.687 3.996 5.994 1.00 0.00 C ATOM 1111 CE2 PHE A 74 -9.555 1.865 5.343 1.00 0.00 C ATOM 1112 CZ PHE A 74 -9.765 3.178 5.719 1.00 0.00 C ATOM 0 H PHE A 74 -6.557 -0.367 6.898 1.00 0.00 H new ATOM 0 HA PHE A 74 -4.097 1.253 6.682 1.00 0.00 H new ATOM 0 HB2 PHE A 74 -5.138 2.416 4.965 1.00 0.00 H new ATOM 0 HB3 PHE A 74 -5.776 0.802 4.718 1.00 0.00 H new ATOM 0 HD1 PHE A 74 -6.562 4.144 6.107 1.00 0.00 H new ATOM 0 HD2 PHE A 74 -8.108 0.349 4.947 1.00 0.00 H new ATOM 0 HE1 PHE A 74 -8.849 5.022 6.289 1.00 0.00 H new ATOM 0 HE2 PHE A 74 -10.396 1.222 5.129 1.00 0.00 H new ATOM 0 HZ PHE A 74 -10.771 3.564 5.798 1.00 0.00 H new ATOM 1122 N ARG A 75 -4.880 3.218 8.069 1.00 0.00 N ATOM 1123 CA ARG A 75 -5.208 4.196 9.099 1.00 0.00 C ATOM 1124 C ARG A 75 -5.566 5.542 8.477 1.00 0.00 C ATOM 1125 O ARG A 75 -5.505 5.710 7.259 1.00 0.00 O ATOM 1126 CB ARG A 75 -4.033 4.365 10.064 1.00 0.00 C ATOM 1127 CG ARG A 75 -2.778 4.914 9.406 1.00 0.00 C ATOM 1128 CD ARG A 75 -2.734 6.433 9.471 1.00 0.00 C ATOM 1129 NE ARG A 75 -2.325 6.912 10.789 1.00 0.00 N ATOM 1130 CZ ARG A 75 -1.096 6.775 11.273 1.00 0.00 C ATOM 1131 NH1 ARG A 75 -0.159 6.176 10.551 1.00 0.00 N ATOM 1132 NH2 ARG A 75 -0.801 7.238 12.481 1.00 0.00 N ATOM 0 H ARG A 75 -4.029 3.425 7.546 1.00 0.00 H new ATOM 0 HA ARG A 75 -6.073 3.829 9.651 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -4.331 5.033 10.872 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -3.804 3.400 10.516 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -1.897 4.502 9.899 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -2.741 4.592 8.365 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -2.041 6.808 8.718 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -3.718 6.835 9.228 1.00 0.00 H new ATOM 0 HE ARG A 75 -3.022 7.378 11.370 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -0.381 5.819 9.622 1.00 0.00 H new ATOM 0 HH12 ARG A 75 0.784 6.072 10.925 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -1.519 7.700 13.039 1.00 0.00 H new ATOM 0 HH22 ARG A 75 0.144 7.132 12.851 1.00 0.00 H new ATOM 1146 N GLU A 76 -5.941 6.498 9.321 1.00 0.00 N ATOM 1147 CA GLU A 76 -6.310 7.829 8.853 1.00 0.00 C ATOM 1148 C GLU A 76 -5.477 8.901 9.549 1.00 0.00 C ATOM 1149 O GLU A 76 -4.793 8.630 10.536 1.00 0.00 O ATOM 1150 CB GLU A 76 -7.799 8.085 9.098 1.00 0.00 C ATOM 1151 CG GLU A 76 -8.696 7.566 7.988 1.00 0.00 C ATOM 1152 CD GLU A 76 -8.951 8.602 6.910 1.00 0.00 C ATOM 1153 OE1 GLU A 76 -8.025 9.383 6.607 1.00 0.00 O ATOM 1154 OE2 GLU A 76 -10.076 8.630 6.369 1.00 0.00 O ATOM 0 H GLU A 76 -5.997 6.376 10.332 1.00 0.00 H new ATOM 0 HA GLU A 76 -6.111 7.878 7.782 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -8.090 7.616 10.038 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -7.961 9.157 9.213 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -8.238 6.685 7.538 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -9.648 7.249 8.414 1.00 0.00 H new ATOM 1161 N LYS A 77 -5.539 10.122 9.027 1.00 0.00 N ATOM 1162 CA LYS A 77 -4.792 11.237 9.596 1.00 0.00 C ATOM 1163 C LYS A 77 -4.984 11.305 11.108 1.00 0.00 C ATOM 1164 O LYS A 77 -5.894 10.682 11.656 1.00 0.00 O ATOM 1165 CB LYS A 77 -5.234 12.554 8.955 1.00 0.00 C ATOM 1166 CG LYS A 77 -6.722 12.829 9.094 1.00 0.00 C ATOM 1167 CD LYS A 77 -7.090 14.195 8.541 1.00 0.00 C ATOM 1168 CE LYS A 77 -8.509 14.210 7.993 1.00 0.00 C ATOM 1169 NZ LYS A 77 -8.770 15.417 7.161 1.00 0.00 N ATOM 0 H LYS A 77 -6.100 10.364 8.210 1.00 0.00 H new ATOM 0 HA LYS A 77 -3.734 11.077 9.389 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -4.678 13.374 9.409 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -4.973 12.539 7.897 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -7.286 12.059 8.568 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -7.007 12.772 10.145 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -6.994 14.945 9.326 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -6.391 14.470 7.751 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -8.677 13.314 7.396 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -9.218 14.179 8.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -9.747 15.390 6.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -8.635 16.272 7.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -8.110 15.434 6.357 1.00 0.00 H new ATOM 1183 N ARG A 78 -4.123 12.066 11.776 1.00 0.00 N ATOM 1184 CA ARG A 78 -4.199 12.216 13.224 1.00 0.00 C ATOM 1185 C ARG A 78 -5.651 12.243 13.692 1.00 0.00 C ATOM 1186 O ARG A 78 -6.554 12.577 12.927 1.00 0.00 O ATOM 1187 CB ARG A 78 -3.486 13.496 13.664 1.00 0.00 C ATOM 1188 CG ARG A 78 -1.975 13.354 13.746 1.00 0.00 C ATOM 1189 CD ARG A 78 -1.353 13.216 12.366 1.00 0.00 C ATOM 1190 NE ARG A 78 0.080 13.500 12.380 1.00 0.00 N ATOM 1191 CZ ARG A 78 0.586 14.728 12.408 1.00 0.00 C ATOM 1192 NH1 ARG A 78 -0.221 15.780 12.424 1.00 0.00 N ATOM 1193 NH2 ARG A 78 1.901 14.905 12.420 1.00 0.00 N ATOM 0 H ARG A 78 -3.365 12.588 11.337 1.00 0.00 H new ATOM 0 HA ARG A 78 -3.704 11.358 13.679 1.00 0.00 H new ATOM 0 HB2 ARG A 78 -3.730 14.296 12.965 1.00 0.00 H new ATOM 0 HB3 ARG A 78 -3.868 13.797 14.640 1.00 0.00 H new ATOM 0 HG2 ARG A 78 -1.554 14.223 14.251 1.00 0.00 H new ATOM 0 HG3 ARG A 78 -1.723 12.482 14.349 1.00 0.00 H new ATOM 0 HD2 ARG A 78 -1.518 12.205 11.993 1.00 0.00 H new ATOM 0 HD3 ARG A 78 -1.851 13.896 11.675 1.00 0.00 H new ATOM 0 HE ARG A 78 0.728 12.712 12.368 1.00 0.00 H new ATOM 0 HH11 ARG A 78 -1.232 15.647 12.415 1.00 0.00 H new ATOM 0 HH12 ARG A 78 0.170 16.722 12.446 1.00 0.00 H new ATOM 0 HH21 ARG A 78 2.524 14.098 12.408 1.00 0.00 H new ATOM 0 HH22 ARG A 78 2.288 15.848 12.441 1.00 0.00 H new ATOM 1207 N ASN A 79 -5.867 11.888 14.955 1.00 0.00 N ATOM 1208 CA ASN A 79 -7.209 11.870 15.525 1.00 0.00 C ATOM 1209 C ASN A 79 -8.083 10.832 14.828 1.00 0.00 C ATOM 1210 O ASN A 79 -9.274 11.054 14.611 1.00 0.00 O ATOM 1211 CB ASN A 79 -7.853 13.254 15.411 1.00 0.00 C ATOM 1212 CG ASN A 79 -9.218 13.313 16.068 1.00 0.00 C ATOM 1213 OD1 ASN A 79 -10.219 13.614 15.419 1.00 0.00 O ATOM 1214 ND2 ASN A 79 -9.264 13.024 17.364 1.00 0.00 N ATOM 0 H ASN A 79 -5.130 11.609 15.603 1.00 0.00 H new ATOM 0 HA ASN A 79 -7.125 11.601 16.578 1.00 0.00 H new ATOM 0 HB2 ASN A 79 -7.199 13.995 15.871 1.00 0.00 H new ATOM 0 HB3 ASN A 79 -7.948 13.522 14.359 1.00 0.00 H new ATOM 0 HD21 ASN A 79 -10.155 13.047 17.860 1.00 0.00 H new ATOM 0 HD22 ASN A 79 -8.408 12.780 17.863 1.00 0.00 H new ATOM 1221 N GLN A 80 -7.482 9.699 14.479 1.00 0.00 N ATOM 1222 CA GLN A 80 -8.206 8.626 13.806 1.00 0.00 C ATOM 1223 C GLN A 80 -7.640 7.263 14.190 1.00 0.00 C ATOM 1224 O GLN A 80 -6.589 7.172 14.826 1.00 0.00 O ATOM 1225 CB GLN A 80 -8.140 8.811 12.289 1.00 0.00 C ATOM 1226 CG GLN A 80 -8.570 10.193 11.826 1.00 0.00 C ATOM 1227 CD GLN A 80 -10.023 10.489 12.141 1.00 0.00 C ATOM 1228 OE1 GLN A 80 -10.776 9.601 12.544 1.00 0.00 O ATOM 1229 NE2 GLN A 80 -10.426 11.741 11.960 1.00 0.00 N ATOM 0 H GLN A 80 -6.496 9.500 14.651 1.00 0.00 H new ATOM 0 HA GLN A 80 -9.247 8.669 14.125 1.00 0.00 H new ATOM 0 HB2 GLN A 80 -7.120 8.625 11.953 1.00 0.00 H new ATOM 0 HB3 GLN A 80 -8.774 8.063 11.812 1.00 0.00 H new ATOM 0 HG2 GLN A 80 -7.939 10.944 12.302 1.00 0.00 H new ATOM 0 HG3 GLN A 80 -8.411 10.278 10.751 1.00 0.00 H new ATOM 0 HE21 GLN A 80 -9.768 12.445 11.625 1.00 0.00 H new ATOM 0 HE22 GLN A 80 -11.393 11.999 12.156 1.00 0.00 H new ATOM 1238 N LYS A 81 -8.342 6.205 13.799 1.00 0.00 N ATOM 1239 CA LYS A 81 -7.910 4.846 14.101 1.00 0.00 C ATOM 1240 C LYS A 81 -7.893 3.988 12.839 1.00 0.00 C ATOM 1241 O LYS A 81 -8.519 4.331 11.836 1.00 0.00 O ATOM 1242 CB LYS A 81 -8.832 4.215 15.147 1.00 0.00 C ATOM 1243 CG LYS A 81 -8.909 5.002 16.443 1.00 0.00 C ATOM 1244 CD LYS A 81 -7.910 4.488 17.467 1.00 0.00 C ATOM 1245 CE LYS A 81 -6.584 5.228 17.372 1.00 0.00 C ATOM 1246 NZ LYS A 81 -6.602 6.500 18.147 1.00 0.00 N ATOM 0 H LYS A 81 -9.213 6.263 13.272 1.00 0.00 H new ATOM 0 HA LYS A 81 -6.897 4.894 14.501 1.00 0.00 H new ATOM 0 HB2 LYS A 81 -9.834 4.123 14.728 1.00 0.00 H new ATOM 0 HB3 LYS A 81 -8.483 3.206 15.365 1.00 0.00 H new ATOM 0 HG2 LYS A 81 -8.716 6.056 16.242 1.00 0.00 H new ATOM 0 HG3 LYS A 81 -9.917 4.935 16.851 1.00 0.00 H new ATOM 0 HD2 LYS A 81 -8.322 4.605 18.469 1.00 0.00 H new ATOM 0 HD3 LYS A 81 -7.745 3.422 17.312 1.00 0.00 H new ATOM 0 HE2 LYS A 81 -5.783 4.588 17.743 1.00 0.00 H new ATOM 0 HE3 LYS A 81 -6.362 5.443 16.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 -5.681 6.974 18.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 -7.349 7.122 17.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 -6.789 6.293 19.149 1.00 0.00 H new ATOM 1260 N TRP A 82 -7.175 2.872 12.898 1.00 0.00 N ATOM 1261 CA TRP A 82 -7.079 1.965 11.760 1.00 0.00 C ATOM 1262 C TRP A 82 -8.461 1.635 11.208 1.00 0.00 C ATOM 1263 O TRP A 82 -9.478 2.002 11.797 1.00 0.00 O ATOM 1264 CB TRP A 82 -6.358 0.679 12.167 1.00 0.00 C ATOM 1265 CG TRP A 82 -5.001 0.919 12.757 1.00 0.00 C ATOM 1266 CD1 TRP A 82 -4.689 1.007 14.083 1.00 0.00 C ATOM 1267 CD2 TRP A 82 -3.776 1.105 12.040 1.00 0.00 C ATOM 1268 NE1 TRP A 82 -3.342 1.236 14.235 1.00 0.00 N ATOM 1269 CE2 TRP A 82 -2.760 1.299 12.997 1.00 0.00 C ATOM 1270 CE3 TRP A 82 -3.437 1.124 10.685 1.00 0.00 C ATOM 1271 CZ2 TRP A 82 -1.431 1.511 12.638 1.00 0.00 C ATOM 1272 CZ3 TRP A 82 -2.118 1.334 10.330 1.00 0.00 C ATOM 1273 CH2 TRP A 82 -1.128 1.524 11.303 1.00 0.00 C ATOM 0 H TRP A 82 -6.651 2.574 13.721 1.00 0.00 H new ATOM 0 HA TRP A 82 -6.506 2.463 10.978 1.00 0.00 H new ATOM 0 HB2 TRP A 82 -6.971 0.141 12.890 1.00 0.00 H new ATOM 0 HB3 TRP A 82 -6.258 0.035 11.293 1.00 0.00 H new ATOM 0 HD1 TRP A 82 -5.396 0.911 14.893 1.00 0.00 H new ATOM 0 HE1 TRP A 82 -2.855 1.342 15.125 1.00 0.00 H new ATOM 0 HE3 TRP A 82 -4.193 0.977 9.928 1.00 0.00 H new ATOM 0 HZ2 TRP A 82 -0.667 1.660 13.386 1.00 0.00 H new ATOM 0 HZ3 TRP A 82 -1.846 1.352 9.285 1.00 0.00 H new ATOM 0 HH2 TRP A 82 -0.106 1.684 10.994 1.00 0.00 H new ATOM 1284 N ARG A 83 -8.492 0.940 10.076 1.00 0.00 N ATOM 1285 CA ARG A 83 -9.750 0.562 9.445 1.00 0.00 C ATOM 1286 C ARG A 83 -9.584 -0.710 8.619 1.00 0.00 C ATOM 1287 O ARG A 83 -8.619 -0.852 7.868 1.00 0.00 O ATOM 1288 CB ARG A 83 -10.261 1.697 8.556 1.00 0.00 C ATOM 1289 CG ARG A 83 -10.291 3.048 9.251 1.00 0.00 C ATOM 1290 CD ARG A 83 -10.886 4.123 8.354 1.00 0.00 C ATOM 1291 NE ARG A 83 -11.575 5.157 9.121 1.00 0.00 N ATOM 1292 CZ ARG A 83 -12.821 5.034 9.567 1.00 0.00 C ATOM 1293 NH1 ARG A 83 -13.510 3.928 9.323 1.00 0.00 N ATOM 1294 NH2 ARG A 83 -13.379 6.019 10.259 1.00 0.00 N ATOM 0 H ARG A 83 -7.659 0.627 9.577 1.00 0.00 H new ATOM 0 HA ARG A 83 -10.479 0.370 10.233 1.00 0.00 H new ATOM 0 HB2 ARG A 83 -9.628 1.767 7.671 1.00 0.00 H new ATOM 0 HB3 ARG A 83 -11.266 1.453 8.211 1.00 0.00 H new ATOM 0 HG2 ARG A 83 -10.875 2.974 10.168 1.00 0.00 H new ATOM 0 HG3 ARG A 83 -9.279 3.332 9.540 1.00 0.00 H new ATOM 0 HD2 ARG A 83 -10.094 4.579 7.761 1.00 0.00 H new ATOM 0 HD3 ARG A 83 -11.585 3.665 7.654 1.00 0.00 H new ATOM 0 HE ARG A 83 -11.073 6.021 9.326 1.00 0.00 H new ATOM 0 HH11 ARG A 83 -13.084 3.169 8.792 1.00 0.00 H new ATOM 0 HH12 ARG A 83 -14.466 3.836 9.667 1.00 0.00 H new ATOM 0 HH21 ARG A 83 -12.852 6.871 10.449 1.00 0.00 H new ATOM 0 HH22 ARG A 83 -14.335 5.924 10.601 1.00 0.00 H new ATOM 1308 N SER A 84 -10.530 -1.632 8.764 1.00 0.00 N ATOM 1309 CA SER A 84 -10.486 -2.894 8.035 1.00 0.00 C ATOM 1310 C SER A 84 -10.804 -2.680 6.558 1.00 0.00 C ATOM 1311 O SER A 84 -11.930 -2.337 6.197 1.00 0.00 O ATOM 1312 CB SER A 84 -11.474 -3.893 8.641 1.00 0.00 C ATOM 1313 OG SER A 84 -12.803 -3.409 8.558 1.00 0.00 O ATOM 0 H SER A 84 -11.337 -1.529 9.380 1.00 0.00 H new ATOM 0 HA SER A 84 -9.477 -3.297 8.117 1.00 0.00 H new ATOM 0 HB2 SER A 84 -11.398 -4.847 8.119 1.00 0.00 H new ATOM 0 HB3 SER A 84 -11.215 -4.078 9.684 1.00 0.00 H new ATOM 0 HG SER A 84 -12.880 -2.792 7.801 1.00 0.00 H new