USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 430 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 49 CYS SG : rot -152:sc= -1.45 USER MOD Set 1.2: A 52 CYS SG : rot 132:sc= 0.666 USER MOD Set 1.3: A 55 TYR OH : rot 180:sc= 0.132 USER MOD Set 1.4: A 67 HIS : no HE2:sc= -2.92! C(o=-4.1!,f=-8.7!) USER MOD Set 1.5: A 70 HIS : no HE2:sc= -0.489 X(o=-4.1,f=-3.8) USER MOD Set 2.1: A 47 TYR OH : rot -23:sc= -2.18 USER MOD Set 2.2: A 59 GLN : amide:sc= -0.915 K(o=-3.1,f=-6.3!) USER MOD Set 3.1: A 34 CYS SG : rot 138:sc= -3.09! USER MOD Set 3.2: A 36 ASN : amide:sc= 0 K(o=-3.7,f=-4.3) USER MOD Set 3.3: A 37 CYS SG : rot -67:sc= -1.1! USER MOD Set 3.4: A 58 CYS SG : rot -128:sc= 0.752 USER MOD Set 3.5: A 61 CYS SG : rot 150:sc= -0.274 USER MOD Single : A 35 ASN : amide:sc= -0.0069 K(o=-0.0069,f=-0.55) USER MOD Single : A 38 LYS NZ :NH3+ 156:sc= -0.0439 (180deg=-0.352) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) 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+ 179:sc= 0.943 (180deg=0.942) USER MOD Single : A 50 THR OG1 : rot -63:sc= -0.9 USER MOD Single : A 56 HIS : no HD1:sc= -5.36! C(o=-5.4!,f=-7.4!) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 CYS SG : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot 180:sc=9.95e-05 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= -0.334 K(o=-0.33,f=-3.2!) USER MOD Single : A 80 GLN : amide:sc= 0.979 K(o=0.98,f=-0.16) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 426 N LEU A 30 5.159 11.076 9.566 1.00 0.00 N ATOM 427 CA LEU A 30 6.268 10.144 9.737 1.00 0.00 C ATOM 428 C LEU A 30 5.788 8.700 9.620 1.00 0.00 C ATOM 429 O LEU A 30 6.435 7.870 8.983 1.00 0.00 O ATOM 430 CB LEU A 30 6.939 10.362 11.094 1.00 0.00 C ATOM 431 CG LEU A 30 7.315 11.804 11.433 1.00 0.00 C ATOM 432 CD1 LEU A 30 7.232 12.040 12.933 1.00 0.00 C ATOM 433 CD2 LEU A 30 8.710 12.127 10.918 1.00 0.00 C ATOM 0 HA LEU A 30 6.994 10.332 8.946 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.271 9.990 11.871 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.843 9.754 11.132 1.00 0.00 H new ATOM 0 HG LEU A 30 6.604 12.468 10.942 1.00 0.00 H new ATOM 0 HD11 LEU A 30 7.503 13.072 13.154 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.215 11.851 13.275 1.00 0.00 H new ATOM 0 HD13 LEU A 30 7.919 11.366 13.446 1.00 0.00 H new ATOM 0 HD21 LEU A 30 8.961 13.158 11.168 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.433 11.455 11.380 1.00 0.00 H new ATOM 0 HD23 LEU A 30 8.737 12.000 9.836 1.00 0.00 H new ATOM 445 N GLY A 31 4.648 8.409 10.239 1.00 0.00 N ATOM 446 CA GLY A 31 4.099 7.066 10.190 1.00 0.00 C ATOM 447 C GLY A 31 5.174 6.006 10.051 1.00 0.00 C ATOM 448 O GLY A 31 6.047 5.881 10.910 1.00 0.00 O ATOM 0 H GLY A 31 4.095 9.079 10.773 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.523 6.879 11.096 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.407 6.990 9.351 1.00 0.00 H new ATOM 452 N ILE A 32 5.110 5.240 8.967 1.00 0.00 N ATOM 453 CA ILE A 32 6.085 4.185 8.719 1.00 0.00 C ATOM 454 C ILE A 32 6.373 4.042 7.229 1.00 0.00 C ATOM 455 O ILE A 32 5.475 4.096 6.389 1.00 0.00 O ATOM 456 CB ILE A 32 5.600 2.830 9.269 1.00 0.00 C ATOM 457 CG1 ILE A 32 5.372 2.920 10.779 1.00 0.00 C ATOM 458 CG2 ILE A 32 6.607 1.737 8.944 1.00 0.00 C ATOM 459 CD1 ILE A 32 4.316 1.964 11.288 1.00 0.00 C ATOM 0 H ILE A 32 4.393 5.330 8.247 1.00 0.00 H new ATOM 0 HA ILE A 32 7.000 4.472 9.237 1.00 0.00 H new ATOM 0 HB ILE A 32 4.653 2.578 8.792 1.00 0.00 H new ATOM 0 HG12 ILE A 32 6.312 2.718 11.293 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.082 3.939 11.034 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.251 0.785 9.339 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.725 1.660 7.863 1.00 0.00 H new ATOM 0 HG23 ILE A 32 7.568 1.981 9.397 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.207 2.083 12.366 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.365 2.180 10.801 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.614 0.940 11.064 1.00 0.00 H new ATOM 471 N PRO A 33 7.658 3.854 6.890 1.00 0.00 N ATOM 472 CA PRO A 33 8.095 3.696 5.500 1.00 0.00 C ATOM 473 C PRO A 33 7.639 2.373 4.895 1.00 0.00 C ATOM 474 O PRO A 33 7.395 1.402 5.612 1.00 0.00 O ATOM 475 CB PRO A 33 9.622 3.740 5.601 1.00 0.00 C ATOM 476 CG PRO A 33 9.922 3.291 6.989 1.00 0.00 C ATOM 477 CD PRO A 33 8.781 3.779 7.838 1.00 0.00 C ATOM 0 HA PRO A 33 7.675 4.464 4.851 1.00 0.00 H new ATOM 0 HB2 PRO A 33 10.087 3.085 4.864 1.00 0.00 H new ATOM 0 HB3 PRO A 33 10.002 4.745 5.419 1.00 0.00 H new ATOM 0 HG2 PRO A 33 10.008 2.206 7.038 1.00 0.00 H new ATOM 0 HG3 PRO A 33 10.870 3.702 7.336 1.00 0.00 H new ATOM 0 HD2 PRO A 33 8.569 3.094 8.659 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.998 4.751 8.282 1.00 0.00 H new ATOM 485 N CYS A 34 7.526 2.341 3.571 1.00 0.00 N ATOM 486 CA CYS A 34 7.099 1.136 2.869 1.00 0.00 C ATOM 487 C CYS A 34 8.174 0.056 2.940 1.00 0.00 C ATOM 488 O CYS A 34 9.359 0.353 3.084 1.00 0.00 O ATOM 489 CB CYS A 34 6.781 1.459 1.408 1.00 0.00 C ATOM 490 SG CYS A 34 5.861 0.147 0.540 1.00 0.00 S ATOM 0 H CYS A 34 7.724 3.136 2.963 1.00 0.00 H new ATOM 0 HA CYS A 34 6.199 0.761 3.356 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.202 2.381 1.369 1.00 0.00 H new ATOM 0 HB3 CYS A 34 7.714 1.646 0.877 1.00 0.00 H new ATOM 0 HG CYS A 34 4.925 0.681 -0.186 1.00 0.00 H new ATOM 495 N ASN A 35 7.751 -1.200 2.838 1.00 0.00 N ATOM 496 CA ASN A 35 8.677 -2.326 2.891 1.00 0.00 C ATOM 497 C ASN A 35 9.065 -2.777 1.486 1.00 0.00 C ATOM 498 O ASN A 35 10.148 -3.322 1.276 1.00 0.00 O ATOM 499 CB ASN A 35 8.051 -3.492 3.658 1.00 0.00 C ATOM 500 CG ASN A 35 9.029 -4.629 3.881 1.00 0.00 C ATOM 501 OD1 ASN A 35 9.267 -5.443 2.989 1.00 0.00 O ATOM 502 ND2 ASN A 35 9.602 -4.689 5.078 1.00 0.00 N ATOM 0 H ASN A 35 6.773 -1.464 2.718 1.00 0.00 H new ATOM 0 HA ASN A 35 9.578 -2.000 3.411 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.687 -3.136 4.622 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.186 -3.863 3.108 1.00 0.00 H new ATOM 0 HD21 ASN A 35 10.269 -5.432 5.287 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.375 -3.992 5.788 1.00 0.00 H new ATOM 509 N ASN A 36 8.174 -2.544 0.528 1.00 0.00 N ATOM 510 CA ASN A 36 8.424 -2.926 -0.857 1.00 0.00 C ATOM 511 C ASN A 36 9.196 -1.835 -1.592 1.00 0.00 C ATOM 512 O ASN A 36 10.393 -1.972 -1.850 1.00 0.00 O ATOM 513 CB ASN A 36 7.103 -3.205 -1.578 1.00 0.00 C ATOM 514 CG ASN A 36 7.279 -4.116 -2.777 1.00 0.00 C ATOM 515 OD1 ASN A 36 7.846 -5.203 -2.666 1.00 0.00 O ATOM 516 ND2 ASN A 36 6.793 -3.675 -3.931 1.00 0.00 N ATOM 0 H ASN A 36 7.273 -2.093 0.685 1.00 0.00 H new ATOM 0 HA ASN A 36 9.027 -3.834 -0.853 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.400 -3.660 -0.880 1.00 0.00 H new ATOM 0 HB3 ASN A 36 6.664 -2.262 -1.903 1.00 0.00 H new ATOM 0 HD21 ASN A 36 6.882 -4.244 -4.773 1.00 0.00 H new ATOM 0 HD22 ASN A 36 6.330 -2.767 -3.976 1.00 0.00 H new ATOM 523 N CYS A 37 8.505 -0.750 -1.926 1.00 0.00 N ATOM 524 CA CYS A 37 9.124 0.366 -2.630 1.00 0.00 C ATOM 525 C CYS A 37 10.063 1.138 -1.708 1.00 0.00 C ATOM 526 O CYS A 37 11.043 1.732 -2.157 1.00 0.00 O ATOM 527 CB CYS A 37 8.051 1.304 -3.185 1.00 0.00 C ATOM 528 SG CYS A 37 7.294 2.391 -1.934 1.00 0.00 S ATOM 0 H CYS A 37 7.515 -0.620 -1.720 1.00 0.00 H new ATOM 0 HA CYS A 37 9.707 -0.038 -3.457 1.00 0.00 H new ATOM 0 HB2 CYS A 37 8.493 1.921 -3.968 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.269 0.707 -3.653 1.00 0.00 H new ATOM 0 HG CYS A 37 6.607 1.674 -1.095 1.00 0.00 H new ATOM 533 N LYS A 38 9.757 1.123 -0.415 1.00 0.00 N ATOM 534 CA LYS A 38 10.573 1.820 0.573 1.00 0.00 C ATOM 535 C LYS A 38 10.459 3.331 0.403 1.00 0.00 C ATOM 536 O LYS A 38 11.463 4.043 0.418 1.00 0.00 O ATOM 537 CB LYS A 38 12.036 1.390 0.449 1.00 0.00 C ATOM 538 CG LYS A 38 12.230 -0.116 0.447 1.00 0.00 C ATOM 539 CD LYS A 38 11.881 -0.725 1.795 1.00 0.00 C ATOM 540 CE LYS A 38 12.696 -1.980 2.067 1.00 0.00 C ATOM 541 NZ LYS A 38 14.139 -1.671 2.269 1.00 0.00 N ATOM 0 H LYS A 38 8.950 0.636 -0.026 1.00 0.00 H new ATOM 0 HA LYS A 38 10.206 1.555 1.565 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.450 1.802 -0.471 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.603 1.820 1.275 1.00 0.00 H new ATOM 0 HG2 LYS A 38 11.607 -0.563 -0.328 1.00 0.00 H new ATOM 0 HG3 LYS A 38 13.265 -0.350 0.198 1.00 0.00 H new ATOM 0 HD2 LYS A 38 12.062 0.006 2.583 1.00 0.00 H new ATOM 0 HD3 LYS A 38 10.819 -0.967 1.822 1.00 0.00 H new ATOM 0 HE2 LYS A 38 12.305 -2.482 2.952 1.00 0.00 H new ATOM 0 HE3 LYS A 38 12.586 -2.672 1.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 14.580 -2.426 2.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 14.612 -1.605 1.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 14.233 -0.765 2.772 1.00 0.00 H new ATOM 555 N GLN A 39 9.231 3.814 0.245 1.00 0.00 N ATOM 556 CA GLN A 39 8.988 5.242 0.074 1.00 0.00 C ATOM 557 C GLN A 39 8.831 5.933 1.425 1.00 0.00 C ATOM 558 O GLN A 39 7.951 5.586 2.212 1.00 0.00 O ATOM 559 CB GLN A 39 7.738 5.469 -0.777 1.00 0.00 C ATOM 560 CG GLN A 39 7.523 6.923 -1.165 1.00 0.00 C ATOM 561 CD GLN A 39 6.815 7.074 -2.497 1.00 0.00 C ATOM 562 OE1 GLN A 39 7.450 7.291 -3.530 1.00 0.00 O ATOM 563 NE2 GLN A 39 5.492 6.957 -2.482 1.00 0.00 N ATOM 0 H GLN A 39 8.389 3.238 0.232 1.00 0.00 H new ATOM 0 HA GLN A 39 9.849 5.674 -0.436 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.811 4.867 -1.683 1.00 0.00 H new ATOM 0 HB3 GLN A 39 6.865 5.115 -0.228 1.00 0.00 H new ATOM 0 HG2 GLN A 39 6.939 7.419 -0.390 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.487 7.429 -1.211 1.00 0.00 H new ATOM 0 HE21 GLN A 39 5.006 6.777 -1.604 1.00 0.00 H new ATOM 0 HE22 GLN A 39 4.962 7.047 -3.349 1.00 0.00 H new ATOM 572 N PHE A 40 9.690 6.912 1.686 1.00 0.00 N ATOM 573 CA PHE A 40 9.648 7.651 2.943 1.00 0.00 C ATOM 574 C PHE A 40 10.066 9.103 2.734 1.00 0.00 C ATOM 575 O PHE A 40 11.130 9.398 2.190 1.00 0.00 O ATOM 576 CB PHE A 40 10.559 6.990 3.979 1.00 0.00 C ATOM 577 CG PHE A 40 10.072 7.144 5.391 1.00 0.00 C ATOM 578 CD1 PHE A 40 8.751 6.878 5.715 1.00 0.00 C ATOM 579 CD2 PHE A 40 10.934 7.556 6.395 1.00 0.00 C ATOM 580 CE1 PHE A 40 8.300 7.018 7.014 1.00 0.00 C ATOM 581 CE2 PHE A 40 10.488 7.698 7.695 1.00 0.00 C ATOM 582 CZ PHE A 40 9.169 7.430 8.005 1.00 0.00 C ATOM 0 H PHE A 40 10.424 7.212 1.044 1.00 0.00 H new ATOM 0 HA PHE A 40 8.622 7.636 3.310 1.00 0.00 H new ATOM 0 HB2 PHE A 40 10.648 5.929 3.748 1.00 0.00 H new ATOM 0 HB3 PHE A 40 11.558 7.419 3.899 1.00 0.00 H new ATOM 0 HD1 PHE A 40 8.066 6.558 4.944 1.00 0.00 H new ATOM 0 HD2 PHE A 40 11.966 7.768 6.159 1.00 0.00 H new ATOM 0 HE1 PHE A 40 7.269 6.805 7.254 1.00 0.00 H new ATOM 0 HE2 PHE A 40 11.170 8.018 8.468 1.00 0.00 H new ATOM 0 HZ PHE A 40 8.818 7.542 9.020 1.00 0.00 H new ATOM 592 N PRO A 41 9.207 10.035 3.175 1.00 0.00 N ATOM 593 CA PRO A 41 7.937 9.697 3.824 1.00 0.00 C ATOM 594 C PRO A 41 6.932 9.092 2.850 1.00 0.00 C ATOM 595 O PRO A 41 7.122 9.146 1.634 1.00 0.00 O ATOM 596 CB PRO A 41 7.434 11.046 4.343 1.00 0.00 C ATOM 597 CG PRO A 41 8.070 12.056 3.452 1.00 0.00 C ATOM 598 CD PRO A 41 9.411 11.490 3.075 1.00 0.00 C ATOM 0 HA PRO A 41 8.064 8.946 4.604 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.347 11.107 4.298 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.719 11.201 5.384 1.00 0.00 H new ATOM 0 HG2 PRO A 41 7.459 12.235 2.567 1.00 0.00 H new ATOM 0 HG3 PRO A 41 8.180 13.013 3.963 1.00 0.00 H new ATOM 0 HD2 PRO A 41 9.704 11.787 2.068 1.00 0.00 H new ATOM 0 HD3 PRO A 41 10.196 11.833 3.749 1.00 0.00 H new ATOM 606 N ILE A 42 5.863 8.517 3.391 1.00 0.00 N ATOM 607 CA ILE A 42 4.827 7.904 2.568 1.00 0.00 C ATOM 608 C ILE A 42 3.698 8.888 2.282 1.00 0.00 C ATOM 609 O ILE A 42 2.922 9.233 3.173 1.00 0.00 O ATOM 610 CB ILE A 42 4.242 6.650 3.243 1.00 0.00 C ATOM 611 CG1 ILE A 42 5.293 5.540 3.306 1.00 0.00 C ATOM 612 CG2 ILE A 42 3.006 6.174 2.495 1.00 0.00 C ATOM 613 CD1 ILE A 42 4.769 4.243 3.883 1.00 0.00 C ATOM 0 H ILE A 42 5.692 8.463 4.395 1.00 0.00 H new ATOM 0 HA ILE A 42 5.299 7.615 1.629 1.00 0.00 H new ATOM 0 HB ILE A 42 3.951 6.907 4.261 1.00 0.00 H new ATOM 0 HG12 ILE A 42 5.674 5.354 2.302 1.00 0.00 H new ATOM 0 HG13 ILE A 42 6.135 5.882 3.908 1.00 0.00 H new ATOM 0 HG21 ILE A 42 2.604 5.287 2.984 1.00 0.00 H new ATOM 0 HG22 ILE A 42 2.253 6.962 2.497 1.00 0.00 H new ATOM 0 HG23 ILE A 42 3.274 5.931 1.467 1.00 0.00 H new ATOM 0 HD11 ILE A 42 5.568 3.502 3.897 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.415 4.414 4.900 1.00 0.00 H new ATOM 0 HD13 ILE A 42 3.946 3.878 3.269 1.00 0.00 H new ATOM 625 N GLU A 43 3.612 9.335 1.033 1.00 0.00 N ATOM 626 CA GLU A 43 2.576 10.279 0.630 1.00 0.00 C ATOM 627 C GLU A 43 1.189 9.658 0.772 1.00 0.00 C ATOM 628 O GLU A 43 0.331 10.185 1.479 1.00 0.00 O ATOM 629 CB GLU A 43 2.800 10.729 -0.815 1.00 0.00 C ATOM 630 CG GLU A 43 3.946 11.713 -0.975 1.00 0.00 C ATOM 631 CD GLU A 43 3.561 13.127 -0.584 1.00 0.00 C ATOM 632 OE1 GLU A 43 2.599 13.664 -1.171 1.00 0.00 O ATOM 633 OE2 GLU A 43 4.224 13.696 0.309 1.00 0.00 O ATOM 0 H GLU A 43 4.246 9.059 0.284 1.00 0.00 H new ATOM 0 HA GLU A 43 2.635 11.147 1.287 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.995 9.853 -1.433 1.00 0.00 H new ATOM 0 HB3 GLU A 43 1.885 11.186 -1.190 1.00 0.00 H new ATOM 0 HG2 GLU A 43 4.787 11.387 -0.363 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.284 11.706 -2.011 1.00 0.00 H new ATOM 640 N GLY A 44 0.978 8.535 0.094 1.00 0.00 N ATOM 641 CA GLY A 44 -0.306 7.860 0.156 1.00 0.00 C ATOM 642 C GLY A 44 -0.635 7.369 1.552 1.00 0.00 C ATOM 643 O GLY A 44 0.141 7.566 2.487 1.00 0.00 O ATOM 0 H GLY A 44 1.673 8.080 -0.498 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -1.088 8.541 -0.180 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.302 7.015 -0.532 1.00 0.00 H new ATOM 647 N LYS A 45 -1.790 6.727 1.695 1.00 0.00 N ATOM 648 CA LYS A 45 -2.221 6.206 2.986 1.00 0.00 C ATOM 649 C LYS A 45 -1.162 5.284 3.582 1.00 0.00 C ATOM 650 O LYS A 45 -0.104 5.073 2.988 1.00 0.00 O ATOM 651 CB LYS A 45 -3.545 5.451 2.838 1.00 0.00 C ATOM 652 CG LYS A 45 -4.770 6.327 3.037 1.00 0.00 C ATOM 653 CD LYS A 45 -5.091 6.510 4.511 1.00 0.00 C ATOM 654 CE LYS A 45 -6.047 7.672 4.733 1.00 0.00 C ATOM 655 NZ LYS A 45 -5.330 8.976 4.790 1.00 0.00 N ATOM 0 H LYS A 45 -2.444 6.555 0.932 1.00 0.00 H new ATOM 0 HA LYS A 45 -2.364 7.050 3.661 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.588 5.001 1.846 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -3.571 4.635 3.560 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -4.601 7.301 2.577 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -5.625 5.879 2.530 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -5.532 5.594 4.905 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -4.169 6.684 5.066 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -6.782 7.696 3.929 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -6.596 7.518 5.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -6.016 9.743 4.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -4.646 8.962 5.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -4.827 9.135 3.894 1.00 0.00 H new ATOM 669 N CYS A 46 -1.454 4.737 4.757 1.00 0.00 N ATOM 670 CA CYS A 46 -0.527 3.837 5.433 1.00 0.00 C ATOM 671 C CYS A 46 -1.154 2.461 5.635 1.00 0.00 C ATOM 672 O CYS A 46 -2.240 2.340 6.201 1.00 0.00 O ATOM 673 CB CYS A 46 -0.106 4.422 6.781 1.00 0.00 C ATOM 674 SG CYS A 46 1.355 5.484 6.702 1.00 0.00 S ATOM 0 H CYS A 46 -2.325 4.901 5.261 1.00 0.00 H new ATOM 0 HA CYS A 46 0.355 3.725 4.803 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -0.937 4.996 7.191 1.00 0.00 H new ATOM 0 HB3 CYS A 46 0.090 3.604 7.474 1.00 0.00 H new ATOM 0 HG CYS A 46 1.630 5.932 7.891 1.00 0.00 H new ATOM 680 N TYR A 47 -0.464 1.427 5.167 1.00 0.00 N ATOM 681 CA TYR A 47 -0.955 0.060 5.292 1.00 0.00 C ATOM 682 C TYR A 47 0.059 -0.819 6.018 1.00 0.00 C ATOM 683 O TYR A 47 1.264 -0.567 5.970 1.00 0.00 O ATOM 684 CB TYR A 47 -1.258 -0.524 3.912 1.00 0.00 C ATOM 685 CG TYR A 47 -2.228 0.306 3.103 1.00 0.00 C ATOM 686 CD1 TYR A 47 -1.909 1.601 2.713 1.00 0.00 C ATOM 687 CD2 TYR A 47 -3.465 -0.205 2.726 1.00 0.00 C ATOM 688 CE1 TYR A 47 -2.794 2.363 1.975 1.00 0.00 C ATOM 689 CE2 TYR A 47 -4.354 0.549 1.986 1.00 0.00 C ATOM 690 CZ TYR A 47 -4.015 1.833 1.613 1.00 0.00 C ATOM 691 OH TYR A 47 -4.898 2.589 0.876 1.00 0.00 O ATOM 0 H TYR A 47 0.438 1.510 4.697 1.00 0.00 H new ATOM 0 HA TYR A 47 -1.874 0.083 5.878 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -0.326 -0.623 3.356 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -1.665 -1.528 4.033 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -0.953 2.019 2.992 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -3.735 -1.209 3.017 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.531 3.369 1.683 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.310 0.136 1.701 1.00 0.00 H new ATOM 0 HH TYR A 47 -4.699 3.540 1.003 1.00 0.00 H new ATOM 701 N LYS A 48 -0.437 -1.852 6.689 1.00 0.00 N ATOM 702 CA LYS A 48 0.424 -2.772 7.424 1.00 0.00 C ATOM 703 C LYS A 48 -0.211 -4.156 7.515 1.00 0.00 C ATOM 704 O LYS A 48 -1.431 -4.284 7.623 1.00 0.00 O ATOM 705 CB LYS A 48 0.700 -2.232 8.829 1.00 0.00 C ATOM 706 CG LYS A 48 -0.500 -2.308 9.757 1.00 0.00 C ATOM 707 CD LYS A 48 -0.345 -1.377 10.947 1.00 0.00 C ATOM 708 CE LYS A 48 -1.031 -1.936 12.185 1.00 0.00 C ATOM 709 NZ LYS A 48 -0.649 -1.189 13.415 1.00 0.00 N ATOM 0 H LYS A 48 -1.431 -2.074 6.740 1.00 0.00 H new ATOM 0 HA LYS A 48 1.366 -2.859 6.883 1.00 0.00 H new ATOM 0 HB2 LYS A 48 1.525 -2.793 9.269 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.025 -1.194 8.753 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.404 -2.048 9.206 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -0.624 -3.332 10.109 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.714 -1.223 11.155 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.767 -0.402 10.705 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.112 -1.890 12.053 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -0.768 -2.987 12.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -1.150 -1.589 14.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 0.377 -1.268 13.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.907 -0.187 13.307 1.00 0.00 H new ATOM 723 N CYS A 49 0.623 -5.189 7.474 1.00 0.00 N ATOM 724 CA CYS A 49 0.144 -6.563 7.553 1.00 0.00 C ATOM 725 C CYS A 49 -0.071 -6.982 9.004 1.00 0.00 C ATOM 726 O CYS A 49 0.860 -6.973 9.810 1.00 0.00 O ATOM 727 CB CYS A 49 1.139 -7.512 6.880 1.00 0.00 C ATOM 728 SG CYS A 49 0.560 -9.235 6.762 1.00 0.00 S ATOM 0 H CYS A 49 1.635 -5.100 7.386 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.811 -6.618 7.031 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.355 -7.143 5.877 1.00 0.00 H new ATOM 0 HB3 CYS A 49 2.076 -7.492 7.436 1.00 0.00 H new ATOM 0 HG CYS A 49 1.583 -10.037 6.761 1.00 0.00 H new ATOM 733 N THR A 50 -1.307 -7.348 9.332 1.00 0.00 N ATOM 734 CA THR A 50 -1.646 -7.768 10.685 1.00 0.00 C ATOM 735 C THR A 50 -1.262 -9.224 10.921 1.00 0.00 C ATOM 736 O THR A 50 -1.591 -9.803 11.956 1.00 0.00 O ATOM 737 CB THR A 50 -3.150 -7.594 10.967 1.00 0.00 C ATOM 738 OG1 THR A 50 -3.905 -8.542 10.204 1.00 0.00 O ATOM 739 CG2 THR A 50 -3.605 -6.183 10.626 1.00 0.00 C ATOM 0 H THR A 50 -2.090 -7.362 8.678 1.00 0.00 H new ATOM 0 HA THR A 50 -1.080 -7.131 11.365 1.00 0.00 H new ATOM 0 HB THR A 50 -3.320 -7.766 12.030 1.00 0.00 H new ATOM 0 HG1 THR A 50 -3.780 -8.366 9.248 1.00 0.00 H new ATOM 0 HG21 THR A 50 -4.671 -6.084 10.833 1.00 0.00 H new ATOM 0 HG22 THR A 50 -3.050 -5.466 11.230 1.00 0.00 H new ATOM 0 HG23 THR A 50 -3.421 -5.987 9.570 1.00 0.00 H new ATOM 747 N GLU A 51 -0.562 -9.811 9.955 1.00 0.00 N ATOM 748 CA GLU A 51 -0.133 -11.201 10.059 1.00 0.00 C ATOM 749 C GLU A 51 1.388 -11.296 10.139 1.00 0.00 C ATOM 750 O GLU A 51 1.932 -12.199 10.776 1.00 0.00 O ATOM 751 CB GLU A 51 -0.643 -12.006 8.862 1.00 0.00 C ATOM 752 CG GLU A 51 -2.153 -11.960 8.696 1.00 0.00 C ATOM 753 CD GLU A 51 -2.706 -13.212 8.044 1.00 0.00 C ATOM 754 OE1 GLU A 51 -2.769 -14.257 8.726 1.00 0.00 O ATOM 755 OE2 GLU A 51 -3.077 -13.148 6.853 1.00 0.00 O ATOM 0 H GLU A 51 -0.280 -9.346 9.092 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.555 -11.617 10.974 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -0.174 -11.627 7.954 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -0.330 -13.044 8.973 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -2.618 -11.828 9.673 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -2.422 -11.092 8.094 1.00 0.00 H new ATOM 762 N CYS A 52 2.069 -10.359 9.489 1.00 0.00 N ATOM 763 CA CYS A 52 3.526 -10.336 9.484 1.00 0.00 C ATOM 764 C CYS A 52 4.059 -9.411 10.575 1.00 0.00 C ATOM 765 O CYS A 52 3.295 -8.881 11.381 1.00 0.00 O ATOM 766 CB CYS A 52 4.046 -9.884 8.118 1.00 0.00 C ATOM 767 SG CYS A 52 3.867 -11.132 6.804 1.00 0.00 S ATOM 0 H CYS A 52 1.634 -9.604 8.958 1.00 0.00 H new ATOM 0 HA CYS A 52 3.881 -11.347 9.683 1.00 0.00 H new ATOM 0 HB2 CYS A 52 3.515 -8.980 7.820 1.00 0.00 H new ATOM 0 HB3 CYS A 52 5.099 -9.619 8.212 1.00 0.00 H new ATOM 0 HG CYS A 52 3.338 -10.582 5.752 1.00 0.00 H new ATOM 772 N ILE A 53 5.374 -9.223 10.593 1.00 0.00 N ATOM 773 CA ILE A 53 6.009 -8.362 11.583 1.00 0.00 C ATOM 774 C ILE A 53 6.803 -7.246 10.913 1.00 0.00 C ATOM 775 O ILE A 53 7.564 -7.489 9.977 1.00 0.00 O ATOM 776 CB ILE A 53 6.948 -9.162 12.506 1.00 0.00 C ATOM 777 CG1 ILE A 53 6.193 -10.325 13.154 1.00 0.00 C ATOM 778 CG2 ILE A 53 7.546 -8.253 13.570 1.00 0.00 C ATOM 779 CD1 ILE A 53 5.164 -9.884 14.172 1.00 0.00 C ATOM 0 H ILE A 53 6.021 -9.655 9.933 1.00 0.00 H new ATOM 0 HA ILE A 53 5.209 -7.927 12.181 1.00 0.00 H new ATOM 0 HB ILE A 53 7.761 -9.571 11.906 1.00 0.00 H new ATOM 0 HG12 ILE A 53 5.697 -10.905 12.375 1.00 0.00 H new ATOM 0 HG13 ILE A 53 6.910 -10.989 13.638 1.00 0.00 H new ATOM 0 HG21 ILE A 53 8.207 -8.833 14.214 1.00 0.00 H new ATOM 0 HG22 ILE A 53 8.114 -7.456 13.090 1.00 0.00 H new ATOM 0 HG23 ILE A 53 6.746 -7.818 14.169 1.00 0.00 H new ATOM 0 HD11 ILE A 53 4.668 -10.760 14.591 1.00 0.00 H new ATOM 0 HD12 ILE A 53 5.657 -9.330 14.971 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.425 -9.244 13.689 1.00 0.00 H new ATOM 791 N GLU A 54 6.621 -6.023 11.400 1.00 0.00 N ATOM 792 CA GLU A 54 7.321 -4.869 10.848 1.00 0.00 C ATOM 793 C GLU A 54 7.144 -4.798 9.334 1.00 0.00 C ATOM 794 O GLU A 54 8.111 -4.621 8.593 1.00 0.00 O ATOM 795 CB GLU A 54 8.810 -4.934 11.196 1.00 0.00 C ATOM 796 CG GLU A 54 9.112 -4.590 12.645 1.00 0.00 C ATOM 797 CD GLU A 54 8.552 -3.241 13.053 1.00 0.00 C ATOM 798 OE1 GLU A 54 9.109 -2.211 12.621 1.00 0.00 O ATOM 799 OE2 GLU A 54 7.554 -3.217 13.804 1.00 0.00 O ATOM 0 H GLU A 54 5.995 -5.806 12.175 1.00 0.00 H new ATOM 0 HA GLU A 54 6.891 -3.970 11.289 1.00 0.00 H new ATOM 0 HB2 GLU A 54 9.180 -5.937 10.985 1.00 0.00 H new ATOM 0 HB3 GLU A 54 9.356 -4.249 10.547 1.00 0.00 H new ATOM 0 HG2 GLU A 54 8.697 -5.362 13.292 1.00 0.00 H new ATOM 0 HG3 GLU A 54 10.191 -4.593 12.798 1.00 0.00 H new ATOM 806 N TYR A 55 5.903 -4.939 8.883 1.00 0.00 N ATOM 807 CA TYR A 55 5.599 -4.894 7.457 1.00 0.00 C ATOM 808 C TYR A 55 4.530 -3.847 7.161 1.00 0.00 C ATOM 809 O TYR A 55 3.350 -4.047 7.452 1.00 0.00 O ATOM 810 CB TYR A 55 5.132 -6.267 6.971 1.00 0.00 C ATOM 811 CG TYR A 55 5.394 -6.511 5.502 1.00 0.00 C ATOM 812 CD1 TYR A 55 4.452 -6.166 4.541 1.00 0.00 C ATOM 813 CD2 TYR A 55 6.585 -7.085 5.075 1.00 0.00 C ATOM 814 CE1 TYR A 55 4.687 -6.388 3.198 1.00 0.00 C ATOM 815 CE2 TYR A 55 6.830 -7.309 3.734 1.00 0.00 C ATOM 816 CZ TYR A 55 5.878 -6.959 2.799 1.00 0.00 C ATOM 817 OH TYR A 55 6.116 -7.180 1.462 1.00 0.00 O ATOM 0 H TYR A 55 5.091 -5.085 9.483 1.00 0.00 H new ATOM 0 HA TYR A 55 6.510 -4.618 6.925 1.00 0.00 H new ATOM 0 HB2 TYR A 55 5.634 -7.039 7.554 1.00 0.00 H new ATOM 0 HB3 TYR A 55 4.064 -6.367 7.162 1.00 0.00 H new ATOM 0 HD1 TYR A 55 3.520 -5.716 4.849 1.00 0.00 H new ATOM 0 HD2 TYR A 55 7.332 -7.361 5.804 1.00 0.00 H new ATOM 0 HE1 TYR A 55 3.943 -6.116 2.464 1.00 0.00 H new ATOM 0 HE2 TYR A 55 7.762 -7.756 3.419 1.00 0.00 H new ATOM 0 HH TYR A 55 7.000 -7.587 1.350 1.00 0.00 H new ATOM 827 N HIS A 56 4.952 -2.729 6.579 1.00 0.00 N ATOM 828 CA HIS A 56 4.032 -1.648 6.242 1.00 0.00 C ATOM 829 C HIS A 56 4.221 -1.207 4.793 1.00 0.00 C ATOM 830 O HIS A 56 5.346 -0.991 4.341 1.00 0.00 O ATOM 831 CB HIS A 56 4.240 -0.460 7.181 1.00 0.00 C ATOM 832 CG HIS A 56 4.404 -0.853 8.617 1.00 0.00 C ATOM 833 ND1 HIS A 56 5.550 -1.439 9.111 1.00 0.00 N ATOM 834 CD2 HIS A 56 3.558 -0.740 9.667 1.00 0.00 C ATOM 835 CE1 HIS A 56 5.401 -1.670 10.403 1.00 0.00 C ATOM 836 NE2 HIS A 56 4.201 -1.255 10.766 1.00 0.00 N ATOM 0 H HIS A 56 5.925 -2.548 6.331 1.00 0.00 H new ATOM 0 HA HIS A 56 3.014 -2.020 6.361 1.00 0.00 H new ATOM 0 HB2 HIS A 56 5.122 0.095 6.862 1.00 0.00 H new ATOM 0 HB3 HIS A 56 3.389 0.216 7.093 1.00 0.00 H new ATOM 0 HD2 HIS A 56 2.562 -0.322 9.645 1.00 0.00 H new ATOM 0 HE1 HIS A 56 6.136 -2.122 11.053 1.00 0.00 H new ATOM 0 HE2 HIS A 56 3.815 -1.308 11.709 1.00 0.00 H new ATOM 844 N LEU A 57 3.114 -1.074 4.071 1.00 0.00 N ATOM 845 CA LEU A 57 3.157 -0.658 2.674 1.00 0.00 C ATOM 846 C LEU A 57 2.522 0.717 2.494 1.00 0.00 C ATOM 847 O LEU A 57 2.077 1.337 3.460 1.00 0.00 O ATOM 848 CB LEU A 57 2.439 -1.683 1.794 1.00 0.00 C ATOM 849 CG LEU A 57 3.192 -2.988 1.532 1.00 0.00 C ATOM 850 CD1 LEU A 57 2.319 -3.960 0.753 1.00 0.00 C ATOM 851 CD2 LEU A 57 4.488 -2.714 0.783 1.00 0.00 C ATOM 0 H LEU A 57 2.175 -1.248 4.430 1.00 0.00 H new ATOM 0 HA LEU A 57 4.202 -0.597 2.372 1.00 0.00 H new ATOM 0 HB2 LEU A 57 1.484 -1.925 2.259 1.00 0.00 H new ATOM 0 HB3 LEU A 57 2.217 -1.216 0.834 1.00 0.00 H new ATOM 0 HG LEU A 57 3.439 -3.442 2.491 1.00 0.00 H new ATOM 0 HD11 LEU A 57 2.871 -4.883 0.576 1.00 0.00 H new ATOM 0 HD12 LEU A 57 1.419 -4.180 1.326 1.00 0.00 H new ATOM 0 HD13 LEU A 57 2.041 -3.514 -0.202 1.00 0.00 H new ATOM 0 HD21 LEU A 57 5.011 -3.654 0.605 1.00 0.00 H new ATOM 0 HD22 LEU A 57 4.263 -2.237 -0.171 1.00 0.00 H new ATOM 0 HD23 LEU A 57 5.120 -2.054 1.378 1.00 0.00 H new ATOM 863 N CYS A 58 2.483 1.187 1.252 1.00 0.00 N ATOM 864 CA CYS A 58 1.901 2.488 0.945 1.00 0.00 C ATOM 865 C CYS A 58 0.736 2.346 -0.032 1.00 0.00 C ATOM 866 O CYS A 58 0.739 1.466 -0.891 1.00 0.00 O ATOM 867 CB CYS A 58 2.963 3.419 0.357 1.00 0.00 C ATOM 868 SG CYS A 58 3.706 2.814 -1.193 1.00 0.00 S ATOM 0 H CYS A 58 2.848 0.686 0.442 1.00 0.00 H new ATOM 0 HA CYS A 58 1.524 2.918 1.873 1.00 0.00 H new ATOM 0 HB2 CYS A 58 2.514 4.396 0.175 1.00 0.00 H new ATOM 0 HB3 CYS A 58 3.753 3.563 1.094 1.00 0.00 H new ATOM 0 HG CYS A 58 5.002 2.824 -1.086 1.00 0.00 H new ATOM 873 N GLN A 59 -0.256 3.219 0.109 1.00 0.00 N ATOM 874 CA GLN A 59 -1.426 3.190 -0.760 1.00 0.00 C ATOM 875 C GLN A 59 -1.045 2.759 -2.173 1.00 0.00 C ATOM 876 O GLN A 59 -1.754 1.977 -2.805 1.00 0.00 O ATOM 877 CB GLN A 59 -2.094 4.566 -0.797 1.00 0.00 C ATOM 878 CG GLN A 59 -3.201 4.677 -1.833 1.00 0.00 C ATOM 879 CD GLN A 59 -4.406 3.821 -1.494 1.00 0.00 C ATOM 880 OE1 GLN A 59 -5.343 4.278 -0.840 1.00 0.00 O ATOM 881 NE2 GLN A 59 -4.387 2.570 -1.940 1.00 0.00 N ATOM 0 H GLN A 59 -0.273 3.954 0.816 1.00 0.00 H new ATOM 0 HA GLN A 59 -2.130 2.462 -0.355 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -2.506 4.787 0.188 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -1.337 5.323 -1.004 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -3.512 5.718 -1.917 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -2.812 4.381 -2.807 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -3.589 2.233 -2.479 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -5.170 1.947 -1.744 1.00 0.00 H new ATOM 890 N GLU A 60 0.078 3.276 -2.661 1.00 0.00 N ATOM 891 CA GLU A 60 0.552 2.944 -4.000 1.00 0.00 C ATOM 892 C GLU A 60 0.767 1.440 -4.144 1.00 0.00 C ATOM 893 O GLU A 60 0.027 0.761 -4.856 1.00 0.00 O ATOM 894 CB GLU A 60 1.854 3.688 -4.303 1.00 0.00 C ATOM 895 CG GLU A 60 2.044 4.007 -5.776 1.00 0.00 C ATOM 896 CD GLU A 60 3.393 4.636 -6.067 1.00 0.00 C ATOM 897 OE1 GLU A 60 4.422 3.969 -5.833 1.00 0.00 O ATOM 898 OE2 GLU A 60 3.418 5.795 -6.531 1.00 0.00 O ATOM 0 H GLU A 60 0.676 3.926 -2.150 1.00 0.00 H new ATOM 0 HA GLU A 60 -0.210 3.254 -4.715 1.00 0.00 H new ATOM 0 HB2 GLU A 60 1.873 4.617 -3.733 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.695 3.086 -3.959 1.00 0.00 H new ATOM 0 HG2 GLU A 60 1.941 3.091 -6.358 1.00 0.00 H new ATOM 0 HG3 GLU A 60 1.254 4.683 -6.102 1.00 0.00 H new ATOM 905 N CYS A 61 1.786 0.926 -3.463 1.00 0.00 N ATOM 906 CA CYS A 61 2.101 -0.496 -3.515 1.00 0.00 C ATOM 907 C CYS A 61 0.845 -1.339 -3.310 1.00 0.00 C ATOM 908 O CYS A 61 0.619 -2.318 -4.022 1.00 0.00 O ATOM 909 CB CYS A 61 3.144 -0.848 -2.452 1.00 0.00 C ATOM 910 SG CYS A 61 4.853 -0.426 -2.919 1.00 0.00 S ATOM 0 H CYS A 61 2.408 1.474 -2.868 1.00 0.00 H new ATOM 0 HA CYS A 61 2.509 -0.717 -4.501 1.00 0.00 H new ATOM 0 HB2 CYS A 61 2.893 -0.330 -1.527 1.00 0.00 H new ATOM 0 HB3 CYS A 61 3.089 -1.917 -2.244 1.00 0.00 H new ATOM 0 HG CYS A 61 5.538 -0.145 -1.850 1.00 0.00 H new ATOM 915 N PHE A 62 0.032 -0.952 -2.333 1.00 0.00 N ATOM 916 CA PHE A 62 -1.200 -1.671 -2.033 1.00 0.00 C ATOM 917 C PHE A 62 -2.005 -1.925 -3.305 1.00 0.00 C ATOM 918 O PHE A 62 -2.597 -2.990 -3.475 1.00 0.00 O ATOM 919 CB PHE A 62 -2.045 -0.883 -1.030 1.00 0.00 C ATOM 920 CG PHE A 62 -3.056 -1.726 -0.306 1.00 0.00 C ATOM 921 CD1 PHE A 62 -2.651 -2.762 0.520 1.00 0.00 C ATOM 922 CD2 PHE A 62 -4.412 -1.481 -0.452 1.00 0.00 C ATOM 923 CE1 PHE A 62 -3.579 -3.538 1.188 1.00 0.00 C ATOM 924 CE2 PHE A 62 -5.345 -2.254 0.214 1.00 0.00 C ATOM 925 CZ PHE A 62 -4.928 -3.285 1.034 1.00 0.00 C ATOM 0 H PHE A 62 0.204 -0.144 -1.735 1.00 0.00 H new ATOM 0 HA PHE A 62 -0.932 -2.633 -1.595 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -1.385 -0.414 -0.300 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -2.562 -0.080 -1.555 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -1.598 -2.966 0.643 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -4.744 -0.678 -1.093 1.00 0.00 H new ATOM 0 HE1 PHE A 62 -3.250 -4.342 1.830 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -6.399 -2.052 0.093 1.00 0.00 H new ATOM 0 HZ PHE A 62 -5.655 -3.892 1.553 1.00 0.00 H new ATOM 935 N ASP A 63 -2.021 -0.938 -4.194 1.00 0.00 N ATOM 936 CA ASP A 63 -2.752 -1.052 -5.450 1.00 0.00 C ATOM 937 C ASP A 63 -2.326 -2.301 -6.215 1.00 0.00 C ATOM 938 O ASP A 63 -3.134 -2.929 -6.898 1.00 0.00 O ATOM 939 CB ASP A 63 -2.525 0.191 -6.312 1.00 0.00 C ATOM 940 CG ASP A 63 -3.345 0.169 -7.587 1.00 0.00 C ATOM 941 OD1 ASP A 63 -4.561 -0.106 -7.506 1.00 0.00 O ATOM 942 OD2 ASP A 63 -2.771 0.427 -8.665 1.00 0.00 O ATOM 0 H ASP A 63 -1.536 -0.050 -4.068 1.00 0.00 H new ATOM 0 HA ASP A 63 -3.814 -1.134 -5.218 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -2.779 1.081 -5.736 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -1.467 0.266 -6.565 1.00 0.00 H new ATOM 947 N SER A 64 -1.050 -2.655 -6.096 1.00 0.00 N ATOM 948 CA SER A 64 -0.514 -3.827 -6.780 1.00 0.00 C ATOM 949 C SER A 64 -1.182 -5.103 -6.276 1.00 0.00 C ATOM 950 O SER A 64 -1.212 -6.118 -6.972 1.00 0.00 O ATOM 951 CB SER A 64 0.999 -3.915 -6.576 1.00 0.00 C ATOM 952 OG SER A 64 1.556 -4.970 -7.340 1.00 0.00 O ATOM 0 H SER A 64 -0.368 -2.147 -5.532 1.00 0.00 H new ATOM 0 HA SER A 64 -0.724 -3.724 -7.845 1.00 0.00 H new ATOM 0 HB2 SER A 64 1.463 -2.971 -6.861 1.00 0.00 H new ATOM 0 HB3 SER A 64 1.218 -4.072 -5.520 1.00 0.00 H new ATOM 0 HG SER A 64 2.524 -5.004 -7.193 1.00 0.00 H new ATOM 958 N TYR A 65 -1.717 -5.043 -5.061 1.00 0.00 N ATOM 959 CA TYR A 65 -2.382 -6.193 -4.462 1.00 0.00 C ATOM 960 C TYR A 65 -1.414 -7.361 -4.301 1.00 0.00 C ATOM 961 O TYR A 65 -1.809 -8.525 -4.372 1.00 0.00 O ATOM 962 CB TYR A 65 -3.576 -6.621 -5.317 1.00 0.00 C ATOM 963 CG TYR A 65 -4.867 -5.927 -4.944 1.00 0.00 C ATOM 964 CD1 TYR A 65 -4.956 -4.541 -4.934 1.00 0.00 C ATOM 965 CD2 TYR A 65 -5.998 -6.658 -4.602 1.00 0.00 C ATOM 966 CE1 TYR A 65 -6.133 -3.902 -4.594 1.00 0.00 C ATOM 967 CE2 TYR A 65 -7.180 -6.028 -4.262 1.00 0.00 C ATOM 968 CZ TYR A 65 -7.242 -4.651 -4.259 1.00 0.00 C ATOM 969 OH TYR A 65 -8.417 -4.019 -3.919 1.00 0.00 O ATOM 0 H TYR A 65 -1.703 -4.210 -4.472 1.00 0.00 H new ATOM 0 HA TYR A 65 -2.737 -5.900 -3.474 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -3.354 -6.418 -6.365 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -3.712 -7.698 -5.223 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -4.090 -3.952 -5.197 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -5.953 -7.737 -4.602 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -6.184 -2.823 -4.591 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -8.050 -6.611 -4.000 1.00 0.00 H new ATOM 0 HH TYR A 65 -9.101 -4.690 -3.711 1.00 0.00 H new ATOM 979 N CYS A 66 -0.143 -7.040 -4.084 1.00 0.00 N ATOM 980 CA CYS A 66 0.885 -8.062 -3.913 1.00 0.00 C ATOM 981 C CYS A 66 0.737 -8.761 -2.566 1.00 0.00 C ATOM 982 O CYS A 66 0.275 -9.900 -2.492 1.00 0.00 O ATOM 983 CB CYS A 66 2.277 -7.439 -4.029 1.00 0.00 C ATOM 984 SG CYS A 66 3.632 -8.619 -3.834 1.00 0.00 S ATOM 0 H CYS A 66 0.200 -6.082 -4.022 1.00 0.00 H new ATOM 0 HA CYS A 66 0.761 -8.804 -4.702 1.00 0.00 H new ATOM 0 HB2 CYS A 66 2.367 -6.956 -5.002 1.00 0.00 H new ATOM 0 HB3 CYS A 66 2.378 -6.658 -3.275 1.00 0.00 H new ATOM 0 HG CYS A 66 4.768 -7.998 -3.950 1.00 0.00 H new ATOM 990 N HIS A 67 1.136 -8.072 -1.501 1.00 0.00 N ATOM 991 CA HIS A 67 1.049 -8.627 -0.155 1.00 0.00 C ATOM 992 C HIS A 67 -0.386 -8.581 0.361 1.00 0.00 C ATOM 993 O HIS A 67 -0.715 -9.208 1.369 1.00 0.00 O ATOM 994 CB HIS A 67 1.970 -7.862 0.796 1.00 0.00 C ATOM 995 CG HIS A 67 2.423 -8.671 1.972 1.00 0.00 C ATOM 996 ND1 HIS A 67 3.750 -8.942 2.232 1.00 0.00 N ATOM 997 CD2 HIS A 67 1.718 -9.268 2.961 1.00 0.00 C ATOM 998 CE1 HIS A 67 3.841 -9.672 3.329 1.00 0.00 C ATOM 999 NE2 HIS A 67 2.622 -9.883 3.791 1.00 0.00 N ATOM 0 H HIS A 67 1.522 -7.129 -1.544 1.00 0.00 H new ATOM 0 HA HIS A 67 1.368 -9.669 -0.198 1.00 0.00 H new ATOM 0 HB2 HIS A 67 2.844 -7.518 0.243 1.00 0.00 H new ATOM 0 HB3 HIS A 67 1.451 -6.974 1.155 1.00 0.00 H new ATOM 0 HD1 HIS A 67 4.538 -8.628 1.666 1.00 0.00 H new ATOM 0 HD2 HIS A 67 0.644 -9.262 3.076 1.00 0.00 H new ATOM 0 HE1 HIS A 67 4.756 -10.035 3.773 1.00 0.00 H new ATOM 1007 N LEU A 68 -1.236 -7.835 -0.336 1.00 0.00 N ATOM 1008 CA LEU A 68 -2.637 -7.706 0.052 1.00 0.00 C ATOM 1009 C LEU A 68 -3.211 -9.055 0.473 1.00 0.00 C ATOM 1010 O LEU A 68 -4.165 -9.120 1.248 1.00 0.00 O ATOM 1011 CB LEU A 68 -3.455 -7.130 -1.105 1.00 0.00 C ATOM 1012 CG LEU A 68 -4.801 -6.508 -0.730 1.00 0.00 C ATOM 1013 CD1 LEU A 68 -5.117 -5.331 -1.639 1.00 0.00 C ATOM 1014 CD2 LEU A 68 -5.908 -7.551 -0.800 1.00 0.00 C ATOM 0 H LEU A 68 -0.980 -7.310 -1.172 1.00 0.00 H new ATOM 0 HA LEU A 68 -2.693 -7.027 0.902 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -2.854 -6.372 -1.607 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -3.634 -7.925 -1.829 1.00 0.00 H new ATOM 0 HG LEU A 68 -4.738 -6.142 0.295 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -6.078 -4.901 -1.357 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -4.338 -4.575 -1.539 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -5.161 -5.672 -2.673 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -6.859 -7.091 -0.530 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -5.971 -7.947 -1.814 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -5.688 -8.363 -0.106 1.00 0.00 H new ATOM 1026 N SER A 69 -2.622 -10.130 -0.041 1.00 0.00 N ATOM 1027 CA SER A 69 -3.076 -11.478 0.281 1.00 0.00 C ATOM 1028 C SER A 69 -3.367 -11.611 1.773 1.00 0.00 C ATOM 1029 O SER A 69 -4.377 -12.193 2.171 1.00 0.00 O ATOM 1030 CB SER A 69 -2.025 -12.507 -0.139 1.00 0.00 C ATOM 1031 OG SER A 69 -1.658 -12.335 -1.497 1.00 0.00 O ATOM 0 H SER A 69 -1.829 -10.094 -0.682 1.00 0.00 H new ATOM 0 HA SER A 69 -3.998 -11.666 -0.270 1.00 0.00 H new ATOM 0 HB2 SER A 69 -1.143 -12.410 0.494 1.00 0.00 H new ATOM 0 HB3 SER A 69 -2.416 -13.513 0.011 1.00 0.00 H new ATOM 0 HG SER A 69 -0.984 -13.003 -1.741 1.00 0.00 H new ATOM 1037 N HIS A 70 -2.474 -11.068 2.595 1.00 0.00 N ATOM 1038 CA HIS A 70 -2.634 -11.125 4.043 1.00 0.00 C ATOM 1039 C HIS A 70 -3.571 -10.024 4.530 1.00 0.00 C ATOM 1040 O HIS A 70 -3.883 -9.088 3.793 1.00 0.00 O ATOM 1041 CB HIS A 70 -1.275 -10.997 4.733 1.00 0.00 C ATOM 1042 CG HIS A 70 -0.573 -12.306 4.922 1.00 0.00 C ATOM 1043 ND1 HIS A 70 0.742 -12.403 5.326 1.00 0.00 N ATOM 1044 CD2 HIS A 70 -1.010 -13.577 4.761 1.00 0.00 C ATOM 1045 CE1 HIS A 70 1.083 -13.677 5.405 1.00 0.00 C ATOM 1046 NE2 HIS A 70 0.037 -14.410 5.067 1.00 0.00 N ATOM 0 H HIS A 70 -1.632 -10.584 2.282 1.00 0.00 H new ATOM 0 HA HIS A 70 -3.073 -12.090 4.298 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.639 -10.335 4.145 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -1.414 -10.525 5.706 1.00 0.00 H new ATOM 0 HD1 HIS A 70 1.355 -11.614 5.532 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -1.999 -13.879 4.450 1.00 0.00 H new ATOM 0 HE1 HIS A 70 2.052 -14.055 5.696 1.00 0.00 H new ATOM 1054 N THR A 71 -4.018 -10.143 5.777 1.00 0.00 N ATOM 1055 CA THR A 71 -4.921 -9.160 6.362 1.00 0.00 C ATOM 1056 C THR A 71 -4.206 -7.836 6.610 1.00 0.00 C ATOM 1057 O THR A 71 -3.314 -7.750 7.454 1.00 0.00 O ATOM 1058 CB THR A 71 -5.518 -9.665 7.689 1.00 0.00 C ATOM 1059 OG1 THR A 71 -5.995 -11.006 7.532 1.00 0.00 O ATOM 1060 CG2 THR A 71 -6.657 -8.766 8.147 1.00 0.00 C ATOM 0 H THR A 71 -3.769 -10.911 6.401 1.00 0.00 H new ATOM 0 HA THR A 71 -5.728 -9.006 5.645 1.00 0.00 H new ATOM 0 HB THR A 71 -4.734 -9.645 8.446 1.00 0.00 H new ATOM 0 HG1 THR A 71 -6.372 -11.321 8.380 1.00 0.00 H new ATOM 0 HG21 THR A 71 -7.063 -9.143 9.086 1.00 0.00 H new ATOM 0 HG22 THR A 71 -6.284 -7.752 8.293 1.00 0.00 H new ATOM 0 HG23 THR A 71 -7.441 -8.758 7.390 1.00 0.00 H new ATOM 1068 N PHE A 72 -4.604 -6.806 5.871 1.00 0.00 N ATOM 1069 CA PHE A 72 -4.001 -5.486 6.011 1.00 0.00 C ATOM 1070 C PHE A 72 -4.990 -4.498 6.624 1.00 0.00 C ATOM 1071 O PHE A 72 -6.196 -4.747 6.654 1.00 0.00 O ATOM 1072 CB PHE A 72 -3.526 -4.972 4.651 1.00 0.00 C ATOM 1073 CG PHE A 72 -2.115 -5.365 4.321 1.00 0.00 C ATOM 1074 CD1 PHE A 72 -1.661 -6.648 4.576 1.00 0.00 C ATOM 1075 CD2 PHE A 72 -1.241 -4.450 3.756 1.00 0.00 C ATOM 1076 CE1 PHE A 72 -0.363 -7.013 4.274 1.00 0.00 C ATOM 1077 CE2 PHE A 72 0.058 -4.809 3.450 1.00 0.00 C ATOM 1078 CZ PHE A 72 0.498 -6.092 3.711 1.00 0.00 C ATOM 0 H PHE A 72 -5.342 -6.860 5.169 1.00 0.00 H new ATOM 0 HA PHE A 72 -3.143 -5.575 6.678 1.00 0.00 H new ATOM 0 HB2 PHE A 72 -4.191 -5.352 3.876 1.00 0.00 H new ATOM 0 HB3 PHE A 72 -3.605 -3.885 4.635 1.00 0.00 H new ATOM 0 HD1 PHE A 72 -2.330 -7.373 5.016 1.00 0.00 H new ATOM 0 HD2 PHE A 72 -1.579 -3.445 3.552 1.00 0.00 H new ATOM 0 HE1 PHE A 72 -0.022 -8.017 4.478 1.00 0.00 H new ATOM 0 HE2 PHE A 72 0.728 -4.087 3.007 1.00 0.00 H new ATOM 0 HZ PHE A 72 1.513 -6.374 3.475 1.00 0.00 H new ATOM 1088 N THR A 73 -4.471 -3.376 7.112 1.00 0.00 N ATOM 1089 CA THR A 73 -5.306 -2.351 7.725 1.00 0.00 C ATOM 1090 C THR A 73 -4.752 -0.957 7.458 1.00 0.00 C ATOM 1091 O THR A 73 -3.554 -0.715 7.609 1.00 0.00 O ATOM 1092 CB THR A 73 -5.426 -2.561 9.247 1.00 0.00 C ATOM 1093 OG1 THR A 73 -4.133 -2.806 9.810 1.00 0.00 O ATOM 1094 CG2 THR A 73 -6.352 -3.726 9.562 1.00 0.00 C ATOM 0 H THR A 73 -3.476 -3.154 7.095 1.00 0.00 H new ATOM 0 HA THR A 73 -6.295 -2.438 7.274 1.00 0.00 H new ATOM 0 HB THR A 73 -5.847 -1.656 9.685 1.00 0.00 H new ATOM 0 HG1 THR A 73 -4.217 -2.937 10.778 1.00 0.00 H new ATOM 0 HG21 THR A 73 -6.421 -3.854 10.642 1.00 0.00 H new ATOM 0 HG22 THR A 73 -7.343 -3.523 9.157 1.00 0.00 H new ATOM 0 HG23 THR A 73 -5.956 -4.637 9.113 1.00 0.00 H new ATOM 1102 N PHE A 74 -5.630 -0.042 7.059 1.00 0.00 N ATOM 1103 CA PHE A 74 -5.227 1.329 6.770 1.00 0.00 C ATOM 1104 C PHE A 74 -5.655 2.270 7.893 1.00 0.00 C ATOM 1105 O PHE A 74 -6.633 2.012 8.594 1.00 0.00 O ATOM 1106 CB PHE A 74 -5.833 1.792 5.443 1.00 0.00 C ATOM 1107 CG PHE A 74 -7.230 2.326 5.576 1.00 0.00 C ATOM 1108 CD1 PHE A 74 -7.451 3.663 5.865 1.00 0.00 C ATOM 1109 CD2 PHE A 74 -8.324 1.491 5.412 1.00 0.00 C ATOM 1110 CE1 PHE A 74 -8.735 4.157 5.988 1.00 0.00 C ATOM 1111 CE2 PHE A 74 -9.611 1.979 5.534 1.00 0.00 C ATOM 1112 CZ PHE A 74 -9.817 3.314 5.822 1.00 0.00 C ATOM 0 H PHE A 74 -6.625 -0.226 6.929 1.00 0.00 H new ATOM 0 HA PHE A 74 -4.140 1.353 6.694 1.00 0.00 H new ATOM 0 HB2 PHE A 74 -5.197 2.565 5.012 1.00 0.00 H new ATOM 0 HB3 PHE A 74 -5.837 0.956 4.743 1.00 0.00 H new ATOM 0 HD1 PHE A 74 -6.609 4.327 5.996 1.00 0.00 H new ATOM 0 HD2 PHE A 74 -8.169 0.446 5.186 1.00 0.00 H new ATOM 0 HE1 PHE A 74 -8.893 5.201 6.214 1.00 0.00 H new ATOM 0 HE2 PHE A 74 -10.455 1.317 5.404 1.00 0.00 H new ATOM 0 HZ PHE A 74 -10.822 3.698 5.917 1.00 0.00 H new ATOM 1122 N ARG A 75 -4.914 3.361 8.057 1.00 0.00 N ATOM 1123 CA ARG A 75 -5.214 4.339 9.095 1.00 0.00 C ATOM 1124 C ARG A 75 -5.613 5.678 8.481 1.00 0.00 C ATOM 1125 O ARG A 75 -5.586 5.845 7.263 1.00 0.00 O ATOM 1126 CB ARG A 75 -4.006 4.527 10.014 1.00 0.00 C ATOM 1127 CG ARG A 75 -2.905 5.381 9.406 1.00 0.00 C ATOM 1128 CD ARG A 75 -2.147 6.155 10.473 1.00 0.00 C ATOM 1129 NE ARG A 75 -0.932 6.769 9.944 1.00 0.00 N ATOM 1130 CZ ARG A 75 -0.054 7.425 10.694 1.00 0.00 C ATOM 1131 NH1 ARG A 75 -0.254 7.552 11.999 1.00 0.00 N ATOM 1132 NH2 ARG A 75 1.028 7.957 10.140 1.00 0.00 N ATOM 0 H ARG A 75 -4.102 3.590 7.484 1.00 0.00 H new ATOM 0 HA ARG A 75 -6.052 3.963 9.682 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -4.337 4.985 10.946 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -3.597 3.549 10.268 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -2.212 4.745 8.855 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -3.338 6.078 8.688 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -2.793 6.929 10.888 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -1.887 5.484 11.292 1.00 0.00 H new ATOM 0 HE ARG A 75 -0.748 6.690 8.944 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -1.084 7.145 12.430 1.00 0.00 H new ATOM 0 HH12 ARG A 75 0.423 8.056 12.572 1.00 0.00 H new ATOM 0 HH21 ARG A 75 1.186 7.862 9.137 1.00 0.00 H new ATOM 0 HH22 ARG A 75 1.701 8.461 10.717 1.00 0.00 H new ATOM 1146 N GLU A 76 -5.982 6.628 9.335 1.00 0.00 N ATOM 1147 CA GLU A 76 -6.387 7.952 8.875 1.00 0.00 C ATOM 1148 C GLU A 76 -5.576 9.041 9.571 1.00 0.00 C ATOM 1149 O GLU A 76 -4.855 8.776 10.533 1.00 0.00 O ATOM 1150 CB GLU A 76 -7.880 8.170 9.131 1.00 0.00 C ATOM 1151 CG GLU A 76 -8.752 7.016 8.667 1.00 0.00 C ATOM 1152 CD GLU A 76 -10.166 7.098 9.207 1.00 0.00 C ATOM 1153 OE1 GLU A 76 -10.397 6.624 10.339 1.00 0.00 O ATOM 1154 OE2 GLU A 76 -11.042 7.638 8.500 1.00 0.00 O ATOM 0 H GLU A 76 -6.009 6.506 10.347 1.00 0.00 H new ATOM 0 HA GLU A 76 -6.197 8.011 7.803 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -8.038 8.327 10.198 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -8.198 9.081 8.624 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -8.784 7.005 7.578 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -8.301 6.075 8.982 1.00 0.00 H new ATOM 1161 N LYS A 77 -5.700 10.268 9.077 1.00 0.00 N ATOM 1162 CA LYS A 77 -4.980 11.400 9.650 1.00 0.00 C ATOM 1163 C LYS A 77 -5.102 11.409 11.170 1.00 0.00 C ATOM 1164 O LYS A 77 -5.971 10.746 11.737 1.00 0.00 O ATOM 1165 CB LYS A 77 -5.515 12.714 9.077 1.00 0.00 C ATOM 1166 CG LYS A 77 -5.848 12.641 7.596 1.00 0.00 C ATOM 1167 CD LYS A 77 -5.658 13.987 6.916 1.00 0.00 C ATOM 1168 CE LYS A 77 -6.135 13.952 5.472 1.00 0.00 C ATOM 1169 NZ LYS A 77 -7.620 14.013 5.376 1.00 0.00 N ATOM 0 H LYS A 77 -6.292 10.504 8.281 1.00 0.00 H new ATOM 0 HA LYS A 77 -3.927 11.299 9.388 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -6.410 13.003 9.628 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -4.775 13.498 9.236 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -5.213 11.896 7.115 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -6.879 12.310 7.470 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -6.207 14.753 7.463 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -4.605 14.266 6.946 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -5.701 14.790 4.926 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -5.777 13.040 4.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -7.905 13.987 4.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -8.034 13.200 5.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -7.960 14.895 5.810 1.00 0.00 H new ATOM 1183 N ARG A 78 -4.227 12.165 11.825 1.00 0.00 N ATOM 1184 CA ARG A 78 -4.237 12.260 13.280 1.00 0.00 C ATOM 1185 C ARG A 78 -5.666 12.264 13.814 1.00 0.00 C ATOM 1186 O ARG A 78 -6.608 12.587 13.092 1.00 0.00 O ATOM 1187 CB ARG A 78 -3.508 13.526 13.735 1.00 0.00 C ATOM 1188 CG ARG A 78 -3.462 13.693 15.245 1.00 0.00 C ATOM 1189 CD ARG A 78 -2.590 12.632 15.896 1.00 0.00 C ATOM 1190 NE ARG A 78 -1.202 13.067 16.026 1.00 0.00 N ATOM 1191 CZ ARG A 78 -0.171 12.231 16.071 1.00 0.00 C ATOM 1192 NH1 ARG A 78 -0.370 10.923 15.997 1.00 0.00 N ATOM 1193 NH2 ARG A 78 1.064 12.704 16.190 1.00 0.00 N ATOM 0 H ARG A 78 -3.502 12.721 11.371 1.00 0.00 H new ATOM 0 HA ARG A 78 -3.720 11.388 13.680 1.00 0.00 H new ATOM 0 HB2 ARG A 78 -2.489 13.507 13.349 1.00 0.00 H new ATOM 0 HB3 ARG A 78 -3.999 14.395 13.297 1.00 0.00 H new ATOM 0 HG2 ARG A 78 -3.078 14.683 15.491 1.00 0.00 H new ATOM 0 HG3 ARG A 78 -4.472 13.634 15.650 1.00 0.00 H new ATOM 0 HD2 ARG A 78 -2.988 12.391 16.882 1.00 0.00 H new ATOM 0 HD3 ARG A 78 -2.629 11.718 15.304 1.00 0.00 H new ATOM 0 HE ARG A 78 -1.014 14.068 16.086 1.00 0.00 H new ATOM 0 HH11 ARG A 78 -1.317 10.556 15.905 1.00 0.00 H new ATOM 0 HH12 ARG A 78 0.424 10.284 16.032 1.00 0.00 H new ATOM 0 HH21 ARG A 78 1.221 13.710 16.247 1.00 0.00 H new ATOM 0 HH22 ARG A 78 1.855 12.061 16.225 1.00 0.00 H new ATOM 1207 N ASN A 79 -5.819 11.900 15.084 1.00 0.00 N ATOM 1208 CA ASN A 79 -7.133 11.860 15.714 1.00 0.00 C ATOM 1209 C ASN A 79 -8.031 10.829 15.037 1.00 0.00 C ATOM 1210 O ASN A 79 -9.223 11.063 14.842 1.00 0.00 O ATOM 1211 CB ASN A 79 -7.791 13.241 15.659 1.00 0.00 C ATOM 1212 CG ASN A 79 -7.361 14.132 16.808 1.00 0.00 C ATOM 1213 OD1 ASN A 79 -6.198 14.128 17.210 1.00 0.00 O ATOM 1214 ND2 ASN A 79 -8.302 14.903 17.341 1.00 0.00 N ATOM 0 H ASN A 79 -5.049 11.629 15.696 1.00 0.00 H new ATOM 0 HA ASN A 79 -6.999 11.570 16.756 1.00 0.00 H new ATOM 0 HB2 ASN A 79 -7.539 13.723 14.715 1.00 0.00 H new ATOM 0 HB3 ASN A 79 -8.875 13.125 15.678 1.00 0.00 H new ATOM 0 HD21 ASN A 79 -8.073 15.525 18.116 1.00 0.00 H new ATOM 0 HD22 ASN A 79 -9.254 14.873 16.975 1.00 0.00 H new ATOM 1221 N GLN A 80 -7.449 9.688 14.682 1.00 0.00 N ATOM 1222 CA GLN A 80 -8.196 8.622 14.026 1.00 0.00 C ATOM 1223 C GLN A 80 -7.719 7.253 14.500 1.00 0.00 C ATOM 1224 O GLN A 80 -6.879 7.151 15.393 1.00 0.00 O ATOM 1225 CB GLN A 80 -8.051 8.728 12.507 1.00 0.00 C ATOM 1226 CG GLN A 80 -8.541 10.051 11.940 1.00 0.00 C ATOM 1227 CD GLN A 80 -10.041 10.070 11.717 1.00 0.00 C ATOM 1228 OE1 GLN A 80 -10.514 9.937 10.588 1.00 0.00 O ATOM 1229 NE2 GLN A 80 -10.797 10.237 12.796 1.00 0.00 N ATOM 0 H GLN A 80 -6.463 9.478 14.838 1.00 0.00 H new ATOM 0 HA GLN A 80 -9.247 8.733 14.291 1.00 0.00 H new ATOM 0 HB2 GLN A 80 -7.003 8.594 12.240 1.00 0.00 H new ATOM 0 HB3 GLN A 80 -8.606 7.914 12.040 1.00 0.00 H new ATOM 0 HG2 GLN A 80 -8.268 10.857 12.621 1.00 0.00 H new ATOM 0 HG3 GLN A 80 -8.034 10.247 10.995 1.00 0.00 H new ATOM 0 HE21 GLN A 80 -10.362 10.343 13.712 1.00 0.00 H new ATOM 0 HE22 GLN A 80 -11.813 10.259 12.708 1.00 0.00 H new ATOM 1238 N LYS A 81 -8.262 6.201 13.895 1.00 0.00 N ATOM 1239 CA LYS A 81 -7.893 4.837 14.254 1.00 0.00 C ATOM 1240 C LYS A 81 -7.874 3.937 13.022 1.00 0.00 C ATOM 1241 O LYS A 81 -8.606 4.170 12.060 1.00 0.00 O ATOM 1242 CB LYS A 81 -8.869 4.278 15.291 1.00 0.00 C ATOM 1243 CG LYS A 81 -8.822 5.005 16.624 1.00 0.00 C ATOM 1244 CD LYS A 81 -7.552 4.680 17.392 1.00 0.00 C ATOM 1245 CE LYS A 81 -7.766 4.789 18.894 1.00 0.00 C ATOM 1246 NZ LYS A 81 -7.484 6.162 19.397 1.00 0.00 N ATOM 0 H LYS A 81 -8.959 6.268 13.154 1.00 0.00 H new ATOM 0 HA LYS A 81 -6.891 4.859 14.683 1.00 0.00 H new ATOM 0 HB2 LYS A 81 -9.882 4.334 14.892 1.00 0.00 H new ATOM 0 HB3 LYS A 81 -8.648 3.223 15.454 1.00 0.00 H new ATOM 0 HG2 LYS A 81 -8.881 6.080 16.455 1.00 0.00 H new ATOM 0 HG3 LYS A 81 -9.691 4.728 17.221 1.00 0.00 H new ATOM 0 HD2 LYS A 81 -7.223 3.671 17.143 1.00 0.00 H new ATOM 0 HD3 LYS A 81 -6.757 5.360 17.086 1.00 0.00 H new ATOM 0 HE2 LYS A 81 -8.794 4.518 19.135 1.00 0.00 H new ATOM 0 HE3 LYS A 81 -7.120 4.075 19.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 -7.642 6.194 20.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 -6.496 6.411 19.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 -8.118 6.840 18.928 1.00 0.00 H new ATOM 1260 N TRP A 82 -7.033 2.910 13.059 1.00 0.00 N ATOM 1261 CA TRP A 82 -6.920 1.974 11.946 1.00 0.00 C ATOM 1262 C TRP A 82 -8.297 1.516 11.479 1.00 0.00 C ATOM 1263 O TRP A 82 -9.285 1.655 12.199 1.00 0.00 O ATOM 1264 CB TRP A 82 -6.077 0.765 12.353 1.00 0.00 C ATOM 1265 CG TRP A 82 -4.716 1.133 12.860 1.00 0.00 C ATOM 1266 CD1 TRP A 82 -4.353 1.337 14.161 1.00 0.00 C ATOM 1267 CD2 TRP A 82 -3.537 1.343 12.075 1.00 0.00 C ATOM 1268 NE1 TRP A 82 -3.020 1.661 14.232 1.00 0.00 N ATOM 1269 CE2 TRP A 82 -2.496 1.671 12.966 1.00 0.00 C ATOM 1270 CE3 TRP A 82 -3.258 1.285 10.707 1.00 0.00 C ATOM 1271 CZ2 TRP A 82 -1.201 1.939 12.531 1.00 0.00 C ATOM 1272 CZ3 TRP A 82 -1.973 1.552 10.277 1.00 0.00 C ATOM 1273 CH2 TRP A 82 -0.957 1.875 11.186 1.00 0.00 C ATOM 0 H TRP A 82 -6.419 2.704 13.847 1.00 0.00 H new ATOM 0 HA TRP A 82 -6.429 2.488 11.120 1.00 0.00 H new ATOM 0 HB2 TRP A 82 -6.606 0.206 13.125 1.00 0.00 H new ATOM 0 HB3 TRP A 82 -5.970 0.101 11.496 1.00 0.00 H new ATOM 0 HD1 TRP A 82 -5.017 1.256 15.009 1.00 0.00 H new ATOM 0 HE1 TRP A 82 -2.504 1.862 15.089 1.00 0.00 H new ATOM 0 HE3 TRP A 82 -4.034 1.036 9.998 1.00 0.00 H new ATOM 0 HZ2 TRP A 82 -0.417 2.189 13.230 1.00 0.00 H new ATOM 0 HZ3 TRP A 82 -1.747 1.511 9.222 1.00 0.00 H new ATOM 0 HH2 TRP A 82 0.038 2.077 10.818 1.00 0.00 H new ATOM 1284 N ARG A 83 -8.355 0.968 10.269 1.00 0.00 N ATOM 1285 CA ARG A 83 -9.611 0.490 9.705 1.00 0.00 C ATOM 1286 C ARG A 83 -9.397 -0.793 8.909 1.00 0.00 C ATOM 1287 O ARG A 83 -8.486 -0.880 8.085 1.00 0.00 O ATOM 1288 CB ARG A 83 -10.233 1.562 8.808 1.00 0.00 C ATOM 1289 CG ARG A 83 -10.295 2.936 9.454 1.00 0.00 C ATOM 1290 CD ARG A 83 -11.440 3.765 8.892 1.00 0.00 C ATOM 1291 NE ARG A 83 -12.733 3.343 9.423 1.00 0.00 N ATOM 1292 CZ ARG A 83 -13.805 4.126 9.455 1.00 0.00 C ATOM 1293 NH1 ARG A 83 -13.740 5.365 8.987 1.00 0.00 N ATOM 1294 NH2 ARG A 83 -14.947 3.671 9.954 1.00 0.00 N ATOM 0 H ARG A 83 -7.546 0.844 9.661 1.00 0.00 H new ATOM 0 HA ARG A 83 -10.291 0.276 10.529 1.00 0.00 H new ATOM 0 HB2 ARG A 83 -9.658 1.630 7.885 1.00 0.00 H new ATOM 0 HB3 ARG A 83 -11.242 1.253 8.533 1.00 0.00 H new ATOM 0 HG2 ARG A 83 -10.418 2.827 10.532 1.00 0.00 H new ATOM 0 HG3 ARG A 83 -9.352 3.458 9.292 1.00 0.00 H new ATOM 0 HD2 ARG A 83 -11.277 4.816 9.129 1.00 0.00 H new ATOM 0 HD3 ARG A 83 -11.449 3.681 7.805 1.00 0.00 H new ATOM 0 HE ARG A 83 -12.817 2.395 9.789 1.00 0.00 H new ATOM 0 HH11 ARG A 83 -12.865 5.719 8.601 1.00 0.00 H new ATOM 0 HH12 ARG A 83 -14.565 5.964 9.013 1.00 0.00 H new ATOM 0 HH21 ARG A 83 -15.003 2.718 10.314 1.00 0.00 H new ATOM 0 HH22 ARG A 83 -15.769 4.274 9.978 1.00 0.00 H new ATOM 1308 N SER A 84 -10.241 -1.789 9.162 1.00 0.00 N ATOM 1309 CA SER A 84 -10.141 -3.069 8.472 1.00 0.00 C ATOM 1310 C SER A 84 -10.495 -2.920 6.996 1.00 0.00 C ATOM 1311 O SER A 84 -11.583 -2.459 6.649 1.00 0.00 O ATOM 1312 CB SER A 84 -11.064 -4.099 9.128 1.00 0.00 C ATOM 1313 OG SER A 84 -10.626 -4.415 10.438 1.00 0.00 O ATOM 0 H SER A 84 -11.001 -1.733 9.840 1.00 0.00 H new ATOM 0 HA SER A 84 -9.110 -3.415 8.547 1.00 0.00 H new ATOM 0 HB2 SER A 84 -12.081 -3.709 9.165 1.00 0.00 H new ATOM 0 HB3 SER A 84 -11.092 -5.005 8.522 1.00 0.00 H new ATOM 0 HG SER A 84 -11.233 -5.073 10.836 1.00 0.00 H new