USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 497 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 66 GLN : amide:sc= -5! C(o=-11!,f=-13!) USER MOD Set 1.2: A 77 ASN : amide:sc= -6.31! C(o=-11!,f=-28!) USER MOD Set 2.1: A 55 LYS NZ :NH3+ -171:sc= 0.71 (180deg=0) USER MOD Set 2.2: A 64 GLN : amide:sc= -0.332! C(o=0.38!,f=-15!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot -139:sc= 0.579 USER MOD Single : A 38 ASN : amide:sc= -0.317 X(o=-0.32,f=-0.069) USER MOD Single : A 39 MET CE :methyl -173:sc= 0 (180deg=-0.108) USER MOD Single : A 44 LYS NZ :NH3+ 162:sc= -0.0633 (180deg=-0.219) USER MOD Single : A 47 ASN : amide:sc= -8.7! C(o=-8.7!,f=-13!) USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.546 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 CYS SG : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 125:sc= 0.0803 USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 ASN : amide:sc= -1.85! C(o=-1.8!,f=-5!) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 79 SER OG : rot 33:sc= 0.416 USER MOD Single : A 80 HIS : no HE2:sc= -8.81! C(o=-8.8!,f=-9.4!) USER MOD Single : A 83 ASN : amide:sc= -0.446 K(o=-0.45,f=0.21) USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 86 GLN : amide:sc= -1.56! C(o=-1.6!,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 353 N LEU A 21 -2.124 -0.191 -6.530 1.00 0.00 N ATOM 354 CA LEU A 21 -1.895 0.526 -5.242 1.00 0.00 C ATOM 355 C LEU A 21 -0.872 1.648 -5.441 1.00 0.00 C ATOM 356 O LEU A 21 0.224 1.423 -5.916 1.00 0.00 O ATOM 357 CB LEU A 21 -1.352 -0.538 -4.284 1.00 0.00 C ATOM 358 CG LEU A 21 -0.905 0.121 -2.975 1.00 0.00 C ATOM 359 CD1 LEU A 21 0.479 0.745 -3.162 1.00 0.00 C ATOM 360 CD2 LEU A 21 -1.906 1.212 -2.581 1.00 0.00 C ATOM 0 HA LEU A 21 -2.804 0.989 -4.858 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.120 -1.285 -4.082 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.513 -1.060 -4.744 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.861 -0.633 -2.189 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.796 1.213 -2.230 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.193 -0.030 -3.440 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.436 1.497 -3.950 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.587 1.680 -1.650 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.952 1.965 -3.368 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.892 0.769 -2.445 1.00 0.00 H new ATOM 372 N ILE A 22 -1.222 2.853 -5.084 1.00 0.00 N ATOM 373 CA ILE A 22 -0.269 3.987 -5.256 1.00 0.00 C ATOM 374 C ILE A 22 0.356 4.367 -3.912 1.00 0.00 C ATOM 375 O ILE A 22 -0.326 4.499 -2.914 1.00 0.00 O ATOM 376 CB ILE A 22 -1.119 5.138 -5.794 1.00 0.00 C ATOM 377 CG1 ILE A 22 -1.636 4.782 -7.190 1.00 0.00 C ATOM 378 CG2 ILE A 22 -0.268 6.406 -5.873 1.00 0.00 C ATOM 379 CD1 ILE A 22 -2.351 5.991 -7.795 1.00 0.00 C ATOM 0 H ILE A 22 -2.125 3.102 -4.681 1.00 0.00 H new ATOM 0 HA ILE A 22 0.553 3.735 -5.926 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.964 5.308 -5.127 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.807 4.479 -7.830 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.319 3.935 -7.131 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -0.873 7.227 -6.257 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.100 6.660 -4.879 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.577 6.236 -6.540 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.719 5.736 -8.789 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.190 6.273 -7.159 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -1.655 6.826 -7.869 1.00 0.00 H new ATOM 391 N ALA A 23 1.648 4.545 -3.876 1.00 0.00 N ATOM 392 CA ALA A 23 2.315 4.918 -2.596 1.00 0.00 C ATOM 393 C ALA A 23 3.142 6.193 -2.782 1.00 0.00 C ATOM 394 O ALA A 23 3.916 6.313 -3.712 1.00 0.00 O ATOM 395 CB ALA A 23 3.220 3.733 -2.260 1.00 0.00 C ATOM 0 H ALA A 23 2.271 4.448 -4.678 1.00 0.00 H new ATOM 0 HA ALA A 23 1.598 5.120 -1.800 1.00 0.00 H new ATOM 0 HB1 ALA A 23 3.748 3.931 -1.327 1.00 0.00 H new ATOM 0 HB2 ALA A 23 2.615 2.833 -2.150 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.943 3.589 -3.063 1.00 0.00 H new ATOM 401 N LYS A 24 2.986 7.147 -1.904 1.00 0.00 N ATOM 402 CA LYS A 24 3.764 8.415 -2.031 1.00 0.00 C ATOM 403 C LYS A 24 4.697 8.585 -0.829 1.00 0.00 C ATOM 404 O LYS A 24 4.326 8.325 0.298 1.00 0.00 O ATOM 405 CB LYS A 24 2.715 9.528 -2.057 1.00 0.00 C ATOM 406 CG LYS A 24 3.409 10.885 -1.915 1.00 0.00 C ATOM 407 CD LYS A 24 2.477 11.993 -2.411 1.00 0.00 C ATOM 408 CE LYS A 24 2.206 12.980 -1.274 1.00 0.00 C ATOM 409 NZ LYS A 24 0.776 13.367 -1.434 1.00 0.00 N ATOM 0 H LYS A 24 2.354 7.104 -1.104 1.00 0.00 H new ATOM 0 HA LYS A 24 4.389 8.426 -2.924 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.153 9.491 -2.990 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.999 9.387 -1.247 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.677 11.061 -0.873 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.336 10.892 -2.488 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.929 12.511 -3.257 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.540 11.563 -2.765 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.385 12.521 -0.302 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.860 13.849 -1.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.514 14.044 -0.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.638 13.807 -2.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.177 12.520 -1.359 1.00 0.00 H new ATOM 423 N VAL A 25 5.906 9.019 -1.062 1.00 0.00 N ATOM 424 CA VAL A 25 6.862 9.204 0.068 1.00 0.00 C ATOM 425 C VAL A 25 6.805 10.646 0.580 1.00 0.00 C ATOM 426 O VAL A 25 6.792 11.589 -0.185 1.00 0.00 O ATOM 427 CB VAL A 25 8.238 8.900 -0.520 1.00 0.00 C ATOM 428 CG1 VAL A 25 8.330 7.412 -0.858 1.00 0.00 C ATOM 429 CG2 VAL A 25 8.442 9.726 -1.792 1.00 0.00 C ATOM 0 H VAL A 25 6.273 9.253 -1.984 1.00 0.00 H new ATOM 0 HA VAL A 25 6.629 8.557 0.914 1.00 0.00 H new ATOM 0 HB VAL A 25 9.009 9.156 0.207 1.00 0.00 H new ATOM 0 HG11 VAL A 25 9.312 7.194 -1.278 1.00 0.00 H new ATOM 0 HG12 VAL A 25 8.184 6.823 0.048 1.00 0.00 H new ATOM 0 HG13 VAL A 25 7.560 7.156 -1.585 1.00 0.00 H new ATOM 0 HG21 VAL A 25 9.424 9.510 -2.213 1.00 0.00 H new ATOM 0 HG22 VAL A 25 7.671 9.470 -2.519 1.00 0.00 H new ATOM 0 HG23 VAL A 25 8.376 10.787 -1.551 1.00 0.00 H new ATOM 439 N GLU A 26 6.769 10.820 1.872 1.00 0.00 N ATOM 440 CA GLU A 26 6.711 12.198 2.439 1.00 0.00 C ATOM 441 C GLU A 26 7.872 12.419 3.413 1.00 0.00 C ATOM 442 O GLU A 26 8.500 11.483 3.867 1.00 0.00 O ATOM 443 CB GLU A 26 5.373 12.268 3.175 1.00 0.00 C ATOM 444 CG GLU A 26 4.800 13.682 3.061 1.00 0.00 C ATOM 445 CD GLU A 26 4.298 14.142 4.431 1.00 0.00 C ATOM 446 OE1 GLU A 26 3.301 13.604 4.886 1.00 0.00 O ATOM 447 OE2 GLU A 26 4.918 15.024 5.002 1.00 0.00 O ATOM 0 H GLU A 26 6.777 10.068 2.561 1.00 0.00 H new ATOM 0 HA GLU A 26 6.793 12.965 1.669 1.00 0.00 H new ATOM 0 HB2 GLU A 26 4.675 11.546 2.751 1.00 0.00 H new ATOM 0 HB3 GLU A 26 5.509 12.003 4.224 1.00 0.00 H new ATOM 0 HG2 GLU A 26 5.564 14.367 2.693 1.00 0.00 H new ATOM 0 HG3 GLU A 26 3.984 13.698 2.339 1.00 0.00 H new ATOM 511 N ILE A 32 11.839 10.205 6.039 1.00 0.00 N ATOM 512 CA ILE A 32 11.511 9.148 5.039 1.00 0.00 C ATOM 513 C ILE A 32 10.244 8.397 5.458 1.00 0.00 C ATOM 514 O ILE A 32 10.298 7.427 6.188 1.00 0.00 O ATOM 515 CB ILE A 32 12.723 8.212 5.036 1.00 0.00 C ATOM 516 CG1 ILE A 32 13.765 8.738 4.047 1.00 0.00 C ATOM 517 CG2 ILE A 32 12.291 6.806 4.611 1.00 0.00 C ATOM 518 CD1 ILE A 32 13.119 8.902 2.670 1.00 0.00 C ATOM 0 HA ILE A 32 11.318 9.561 4.049 1.00 0.00 H new ATOM 0 HB ILE A 32 13.150 8.172 6.038 1.00 0.00 H new ATOM 0 HG12 ILE A 32 14.160 9.693 4.392 1.00 0.00 H new ATOM 0 HG13 ILE A 32 14.607 8.048 3.987 1.00 0.00 H new ATOM 0 HG21 ILE A 32 13.157 6.144 4.610 1.00 0.00 H new ATOM 0 HG22 ILE A 32 11.545 6.428 5.310 1.00 0.00 H new ATOM 0 HG23 ILE A 32 11.863 6.844 3.609 1.00 0.00 H new ATOM 0 HD11 ILE A 32 13.859 9.277 1.963 1.00 0.00 H new ATOM 0 HD12 ILE A 32 12.745 7.938 2.326 1.00 0.00 H new ATOM 0 HD13 ILE A 32 12.292 9.609 2.738 1.00 0.00 H new ATOM 530 N LYS A 33 9.105 8.840 5.001 1.00 0.00 N ATOM 531 CA LYS A 33 7.834 8.154 5.370 1.00 0.00 C ATOM 532 C LYS A 33 7.015 7.853 4.113 1.00 0.00 C ATOM 533 O LYS A 33 7.119 8.541 3.116 1.00 0.00 O ATOM 534 CB LYS A 33 7.096 9.148 6.268 1.00 0.00 C ATOM 535 CG LYS A 33 6.220 8.387 7.263 1.00 0.00 C ATOM 536 CD LYS A 33 6.711 8.656 8.686 1.00 0.00 C ATOM 537 CE LYS A 33 6.134 9.982 9.185 1.00 0.00 C ATOM 538 NZ LYS A 33 6.965 10.344 10.367 1.00 0.00 N ATOM 0 H LYS A 33 8.999 9.648 4.388 1.00 0.00 H new ATOM 0 HA LYS A 33 8.006 7.202 5.872 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.812 9.772 6.802 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.482 9.814 5.662 1.00 0.00 H new ATOM 0 HG2 LYS A 33 5.180 8.699 7.161 1.00 0.00 H new ATOM 0 HG3 LYS A 33 6.255 7.318 7.051 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.407 7.844 9.346 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.800 8.691 8.705 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.188 10.751 8.414 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.084 9.878 9.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 6.629 11.244 10.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 6.889 9.597 11.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.958 10.444 10.076 1.00 0.00 H new ATOM 552 N THR A 34 6.198 6.835 4.146 1.00 0.00 N ATOM 553 CA THR A 34 5.378 6.510 2.938 1.00 0.00 C ATOM 554 C THR A 34 3.889 6.693 3.237 1.00 0.00 C ATOM 555 O THR A 34 3.361 6.132 4.176 1.00 0.00 O ATOM 556 CB THR A 34 5.683 5.045 2.610 1.00 0.00 C ATOM 557 OG1 THR A 34 5.357 4.791 1.251 1.00 0.00 O ATOM 558 CG2 THR A 34 4.857 4.125 3.512 1.00 0.00 C ATOM 0 H THR A 34 6.062 6.219 4.947 1.00 0.00 H new ATOM 0 HA THR A 34 5.618 7.167 2.102 1.00 0.00 H new ATOM 0 HB THR A 34 6.743 4.852 2.778 1.00 0.00 H new ATOM 0 HG1 THR A 34 4.924 3.915 1.177 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.080 3.085 3.273 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.107 4.319 4.555 1.00 0.00 H new ATOM 0 HG23 THR A 34 3.796 4.315 3.351 1.00 0.00 H new ATOM 566 N VAL A 35 3.206 7.472 2.443 1.00 0.00 N ATOM 567 CA VAL A 35 1.752 7.686 2.684 1.00 0.00 C ATOM 568 C VAL A 35 0.937 7.163 1.500 1.00 0.00 C ATOM 569 O VAL A 35 1.059 7.640 0.389 1.00 0.00 O ATOM 570 CB VAL A 35 1.591 9.200 2.820 1.00 0.00 C ATOM 571 CG1 VAL A 35 2.104 9.885 1.551 1.00 0.00 C ATOM 572 CG2 VAL A 35 0.112 9.538 3.018 1.00 0.00 C ATOM 0 H VAL A 35 3.592 7.968 1.640 1.00 0.00 H new ATOM 0 HA VAL A 35 1.398 7.158 3.570 1.00 0.00 H new ATOM 0 HB VAL A 35 2.164 9.551 3.679 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.989 10.965 1.648 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.157 9.644 1.408 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.532 9.535 0.692 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -0.005 10.617 3.115 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -0.460 9.187 2.159 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -0.255 9.051 3.921 1.00 0.00 H new ATOM 582 N ILE A 36 0.101 6.187 1.729 1.00 0.00 N ATOM 583 CA ILE A 36 -0.726 5.635 0.618 1.00 0.00 C ATOM 584 C ILE A 36 -2.106 6.300 0.612 1.00 0.00 C ATOM 585 O ILE A 36 -2.668 6.593 1.647 1.00 0.00 O ATOM 586 CB ILE A 36 -0.844 4.141 0.917 1.00 0.00 C ATOM 587 CG1 ILE A 36 0.555 3.552 1.122 1.00 0.00 C ATOM 588 CG2 ILE A 36 -1.522 3.438 -0.260 1.00 0.00 C ATOM 589 CD1 ILE A 36 0.677 3.001 2.545 1.00 0.00 C ATOM 0 H ILE A 36 -0.045 5.748 2.638 1.00 0.00 H new ATOM 0 HA ILE A 36 -0.283 5.816 -0.361 1.00 0.00 H new ATOM 0 HB ILE A 36 -1.438 3.996 1.819 1.00 0.00 H new ATOM 0 HG12 ILE A 36 0.736 2.758 0.397 1.00 0.00 H new ATOM 0 HG13 ILE A 36 1.312 4.318 0.952 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -1.607 2.372 -0.048 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -2.516 3.858 -0.411 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -0.927 3.582 -1.162 1.00 0.00 H new ATOM 0 HD11 ILE A 36 1.673 2.582 2.689 1.00 0.00 H new ATOM 0 HD12 ILE A 36 0.515 3.806 3.262 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -0.070 2.222 2.699 1.00 0.00 H new ATOM 601 N VAL A 37 -2.653 6.545 -0.548 1.00 0.00 N ATOM 602 CA VAL A 37 -3.994 7.196 -0.616 1.00 0.00 C ATOM 603 C VAL A 37 -5.085 6.154 -0.879 1.00 0.00 C ATOM 604 O VAL A 37 -6.163 6.218 -0.323 1.00 0.00 O ATOM 605 CB VAL A 37 -3.897 8.173 -1.787 1.00 0.00 C ATOM 606 CG1 VAL A 37 -5.161 9.034 -1.842 1.00 0.00 C ATOM 607 CG2 VAL A 37 -2.675 9.076 -1.598 1.00 0.00 C ATOM 0 H VAL A 37 -2.231 6.323 -1.450 1.00 0.00 H new ATOM 0 HA VAL A 37 -4.255 7.695 0.317 1.00 0.00 H new ATOM 0 HB VAL A 37 -3.797 7.614 -2.717 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -5.091 9.730 -2.678 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -6.032 8.393 -1.976 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -5.261 9.593 -0.911 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -2.605 9.773 -2.433 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -2.775 9.634 -0.667 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -1.773 8.465 -1.559 1.00 0.00 H new ATOM 617 N ASN A 38 -4.817 5.198 -1.726 1.00 0.00 N ATOM 618 CA ASN A 38 -5.844 4.159 -2.026 1.00 0.00 C ATOM 619 C ASN A 38 -5.652 2.938 -1.123 1.00 0.00 C ATOM 620 O ASN A 38 -6.238 1.897 -1.341 1.00 0.00 O ATOM 621 CB ASN A 38 -5.610 3.785 -3.490 1.00 0.00 C ATOM 622 CG ASN A 38 -6.886 4.039 -4.293 1.00 0.00 C ATOM 623 OD1 ASN A 38 -7.261 3.239 -5.129 1.00 0.00 O ATOM 624 ND2 ASN A 38 -7.575 5.124 -4.074 1.00 0.00 N ATOM 0 H ASN A 38 -3.933 5.091 -2.223 1.00 0.00 H new ATOM 0 HA ASN A 38 -6.857 4.521 -1.852 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -4.788 4.372 -3.899 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -5.322 2.736 -3.567 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -8.428 5.302 -4.604 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -7.261 5.795 -3.373 1.00 0.00 H new ATOM 631 N MET A 39 -4.834 3.053 -0.112 1.00 0.00 N ATOM 632 CA MET A 39 -4.610 1.893 0.797 1.00 0.00 C ATOM 633 C MET A 39 -5.907 1.533 1.528 1.00 0.00 C ATOM 634 O MET A 39 -6.275 0.379 1.626 1.00 0.00 O ATOM 635 CB MET A 39 -3.552 2.369 1.792 1.00 0.00 C ATOM 636 CG MET A 39 -2.473 1.296 1.941 1.00 0.00 C ATOM 637 SD MET A 39 -2.935 0.157 3.269 1.00 0.00 S ATOM 638 CE MET A 39 -1.261 -0.204 3.852 1.00 0.00 C ATOM 0 H MET A 39 -4.313 3.898 0.123 1.00 0.00 H new ATOM 0 HA MET A 39 -4.292 1.002 0.256 1.00 0.00 H new ATOM 0 HB2 MET A 39 -3.107 3.302 1.447 1.00 0.00 H new ATOM 0 HB3 MET A 39 -4.012 2.574 2.759 1.00 0.00 H new ATOM 0 HG2 MET A 39 -2.355 0.751 1.004 1.00 0.00 H new ATOM 0 HG3 MET A 39 -1.512 1.760 2.163 1.00 0.00 H new ATOM 0 HE1 MET A 39 -1.299 -0.994 4.602 1.00 0.00 H new ATOM 0 HE2 MET A 39 -0.646 -0.530 3.013 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.828 0.694 4.293 1.00 0.00 H new ATOM 648 N VAL A 40 -6.601 2.511 2.043 1.00 0.00 N ATOM 649 CA VAL A 40 -7.873 2.222 2.766 1.00 0.00 C ATOM 650 C VAL A 40 -8.955 1.771 1.782 1.00 0.00 C ATOM 651 O VAL A 40 -9.681 0.829 2.031 1.00 0.00 O ATOM 652 CB VAL A 40 -8.264 3.546 3.425 1.00 0.00 C ATOM 653 CG1 VAL A 40 -8.520 4.599 2.344 1.00 0.00 C ATOM 654 CG2 VAL A 40 -9.538 3.346 4.249 1.00 0.00 C ATOM 0 H VAL A 40 -6.343 3.497 1.995 1.00 0.00 H new ATOM 0 HA VAL A 40 -7.758 1.421 3.496 1.00 0.00 H new ATOM 0 HB VAL A 40 -7.456 3.881 4.075 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -8.799 5.542 2.814 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -7.615 4.741 1.753 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -9.329 4.264 1.694 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -9.819 4.288 4.720 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -10.345 3.012 3.596 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -9.359 2.595 5.019 1.00 0.00 H new ATOM 664 N ASP A 41 -9.072 2.438 0.667 1.00 0.00 N ATOM 665 CA ASP A 41 -10.111 2.052 -0.331 1.00 0.00 C ATOM 666 C ASP A 41 -9.763 0.707 -0.974 1.00 0.00 C ATOM 667 O ASP A 41 -10.592 -0.174 -1.081 1.00 0.00 O ATOM 668 CB ASP A 41 -10.088 3.167 -1.377 1.00 0.00 C ATOM 669 CG ASP A 41 -11.470 3.293 -2.020 1.00 0.00 C ATOM 670 OD1 ASP A 41 -12.369 2.591 -1.587 1.00 0.00 O ATOM 671 OD2 ASP A 41 -11.606 4.089 -2.935 1.00 0.00 O ATOM 0 H ASP A 41 -8.493 3.235 0.403 1.00 0.00 H new ATOM 0 HA ASP A 41 -11.095 1.937 0.125 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -9.805 4.111 -0.911 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -9.339 2.950 -2.139 1.00 0.00 H new ATOM 676 N VAL A 42 -8.544 0.544 -1.411 1.00 0.00 N ATOM 677 CA VAL A 42 -8.149 -0.742 -2.054 1.00 0.00 C ATOM 678 C VAL A 42 -8.308 -1.905 -1.069 1.00 0.00 C ATOM 679 O VAL A 42 -8.824 -2.950 -1.409 1.00 0.00 O ATOM 680 CB VAL A 42 -6.680 -0.559 -2.443 1.00 0.00 C ATOM 681 CG1 VAL A 42 -5.792 -0.714 -1.206 1.00 0.00 C ATOM 682 CG2 VAL A 42 -6.294 -1.616 -3.481 1.00 0.00 C ATOM 0 H VAL A 42 -7.805 1.245 -1.351 1.00 0.00 H new ATOM 0 HA VAL A 42 -8.771 -0.977 -2.917 1.00 0.00 H new ATOM 0 HB VAL A 42 -6.541 0.437 -2.863 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -4.748 -0.583 -1.489 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -6.065 0.038 -0.466 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -5.930 -1.708 -0.781 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -5.248 -1.487 -3.760 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -6.437 -2.610 -3.058 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -6.921 -1.504 -4.365 1.00 0.00 H new ATOM 692 N ALA A 43 -7.867 -1.736 0.146 1.00 0.00 N ATOM 693 CA ALA A 43 -7.995 -2.837 1.144 1.00 0.00 C ATOM 694 C ALA A 43 -9.464 -3.071 1.504 1.00 0.00 C ATOM 695 O ALA A 43 -9.932 -4.190 1.558 1.00 0.00 O ATOM 696 CB ALA A 43 -7.212 -2.355 2.365 1.00 0.00 C ATOM 0 H ALA A 43 -7.424 -0.885 0.492 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.615 -3.784 0.760 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -7.257 -3.112 3.148 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -6.172 -2.183 2.086 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.647 -1.426 2.733 1.00 0.00 H new ATOM 702 N LYS A 44 -10.187 -2.021 1.760 1.00 0.00 N ATOM 703 CA LYS A 44 -11.625 -2.169 2.131 1.00 0.00 C ATOM 704 C LYS A 44 -12.444 -2.686 0.944 1.00 0.00 C ATOM 705 O LYS A 44 -13.301 -3.535 1.092 1.00 0.00 O ATOM 706 CB LYS A 44 -12.078 -0.761 2.518 1.00 0.00 C ATOM 707 CG LYS A 44 -11.678 -0.476 3.966 1.00 0.00 C ATOM 708 CD LYS A 44 -12.461 0.733 4.483 1.00 0.00 C ATOM 709 CE LYS A 44 -13.962 0.449 4.389 1.00 0.00 C ATOM 710 NZ LYS A 44 -14.462 1.375 3.335 1.00 0.00 N ATOM 0 H LYS A 44 -9.846 -1.060 1.729 1.00 0.00 H new ATOM 0 HA LYS A 44 -11.764 -2.886 2.940 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -11.624 -0.026 1.853 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -13.158 -0.671 2.404 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -11.881 -1.347 4.589 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -10.607 -0.282 4.027 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -12.184 0.944 5.516 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -12.211 1.618 3.899 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -14.151 -0.591 4.123 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -14.459 0.630 5.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -15.388 1.046 2.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -14.558 2.332 3.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -13.789 1.394 2.542 1.00 0.00 H new ATOM 724 N ALA A 45 -12.198 -2.173 -0.230 1.00 0.00 N ATOM 725 CA ALA A 45 -12.975 -2.627 -1.422 1.00 0.00 C ATOM 726 C ALA A 45 -12.796 -4.133 -1.648 1.00 0.00 C ATOM 727 O ALA A 45 -13.619 -4.774 -2.270 1.00 0.00 O ATOM 728 CB ALA A 45 -12.393 -1.838 -2.594 1.00 0.00 C ATOM 0 H ALA A 45 -11.493 -1.460 -0.417 1.00 0.00 H new ATOM 0 HA ALA A 45 -14.045 -2.457 -1.300 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -12.912 -2.114 -3.512 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -12.520 -0.771 -2.413 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -11.332 -2.065 -2.694 1.00 0.00 H new ATOM 734 N LEU A 46 -11.728 -4.702 -1.159 1.00 0.00 N ATOM 735 CA LEU A 46 -11.510 -6.163 -1.364 1.00 0.00 C ATOM 736 C LEU A 46 -11.486 -6.893 -0.022 1.00 0.00 C ATOM 737 O LEU A 46 -11.490 -8.107 0.036 1.00 0.00 O ATOM 738 CB LEU A 46 -10.149 -6.265 -2.051 1.00 0.00 C ATOM 739 CG LEU A 46 -10.247 -5.684 -3.460 1.00 0.00 C ATOM 740 CD1 LEU A 46 -10.316 -4.159 -3.380 1.00 0.00 C ATOM 741 CD2 LEU A 46 -9.015 -6.096 -4.268 1.00 0.00 C ATOM 0 H LEU A 46 -11.000 -4.222 -0.629 1.00 0.00 H new ATOM 0 HA LEU A 46 -12.305 -6.618 -1.956 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -9.397 -5.726 -1.475 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -9.829 -7.306 -2.096 1.00 0.00 H new ATOM 0 HG LEU A 46 -11.145 -6.063 -3.947 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -10.386 -3.745 -4.386 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -11.193 -3.864 -2.804 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -9.418 -3.779 -2.893 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.084 -5.682 -5.274 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.117 -5.717 -3.781 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -8.965 -7.183 -4.326 1.00 0.00 H new ATOM 753 N ASN A 47 -11.464 -6.166 1.059 1.00 0.00 N ATOM 754 CA ASN A 47 -11.442 -6.831 2.395 1.00 0.00 C ATOM 755 C ASN A 47 -11.579 -5.798 3.519 1.00 0.00 C ATOM 756 O ASN A 47 -12.255 -4.798 3.378 1.00 0.00 O ATOM 757 CB ASN A 47 -10.085 -7.532 2.468 1.00 0.00 C ATOM 758 CG ASN A 47 -8.978 -6.494 2.661 1.00 0.00 C ATOM 759 OD1 ASN A 47 -8.674 -6.112 3.774 1.00 0.00 O ATOM 760 ND2 ASN A 47 -8.354 -6.021 1.617 1.00 0.00 N ATOM 0 H ASN A 47 -11.460 -5.146 1.078 1.00 0.00 H new ATOM 0 HA ASN A 47 -12.270 -7.530 2.516 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -10.077 -8.244 3.293 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -9.909 -8.100 1.555 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -7.612 -5.331 1.736 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -8.608 -6.341 0.682 1.00 0.00 H new ATOM 767 N ARG A 48 -10.949 -6.042 4.636 1.00 0.00 N ATOM 768 CA ARG A 48 -11.046 -5.085 5.777 1.00 0.00 C ATOM 769 C ARG A 48 -9.931 -4.038 5.699 1.00 0.00 C ATOM 770 O ARG A 48 -9.073 -4.105 4.842 1.00 0.00 O ATOM 771 CB ARG A 48 -10.882 -5.947 7.029 1.00 0.00 C ATOM 772 CG ARG A 48 -12.246 -6.144 7.695 1.00 0.00 C ATOM 773 CD ARG A 48 -12.120 -7.173 8.821 1.00 0.00 C ATOM 774 NE ARG A 48 -12.260 -8.496 8.149 1.00 0.00 N ATOM 775 CZ ARG A 48 -11.744 -9.563 8.695 1.00 0.00 C ATOM 776 NH1 ARG A 48 -10.453 -9.645 8.873 1.00 0.00 N ATOM 777 NH2 ARG A 48 -12.516 -10.547 9.063 1.00 0.00 N ATOM 0 H ARG A 48 -10.370 -6.864 4.809 1.00 0.00 H new ATOM 0 HA ARG A 48 -11.989 -4.539 5.773 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -10.452 -6.913 6.765 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -10.191 -5.470 7.724 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -12.609 -5.196 8.093 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -12.976 -6.481 6.960 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -11.159 -7.087 9.329 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -12.893 -7.029 9.576 1.00 0.00 H new ATOM 0 HE ARG A 48 -12.759 -8.567 7.262 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -9.849 -8.875 8.585 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -10.049 -10.479 9.300 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -13.525 -10.483 8.924 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -12.111 -11.381 9.490 1.00 0.00 H new ATOM 791 N PRO A 49 -9.987 -3.100 6.604 1.00 0.00 N ATOM 792 CA PRO A 49 -8.974 -2.017 6.651 1.00 0.00 C ATOM 793 C PRO A 49 -7.622 -2.568 7.118 1.00 0.00 C ATOM 794 O PRO A 49 -7.557 -3.355 8.042 1.00 0.00 O ATOM 795 CB PRO A 49 -9.546 -1.034 7.669 1.00 0.00 C ATOM 796 CG PRO A 49 -10.446 -1.858 8.534 1.00 0.00 C ATOM 797 CD PRO A 49 -10.991 -2.962 7.665 1.00 0.00 C ATOM 0 HA PRO A 49 -8.793 -1.557 5.680 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -8.755 -0.566 8.255 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -10.096 -0.231 7.178 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -9.898 -2.268 9.382 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -11.255 -1.251 8.940 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -11.111 -3.889 8.225 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -11.969 -2.705 7.259 1.00 0.00 H new ATOM 805 N PRO A 50 -6.587 -2.132 6.454 1.00 0.00 N ATOM 806 CA PRO A 50 -5.217 -2.584 6.794 1.00 0.00 C ATOM 807 C PRO A 50 -4.715 -1.869 8.052 1.00 0.00 C ATOM 808 O PRO A 50 -3.608 -2.087 8.502 1.00 0.00 O ATOM 809 CB PRO A 50 -4.395 -2.174 5.577 1.00 0.00 C ATOM 810 CG PRO A 50 -5.145 -1.034 4.959 1.00 0.00 C ATOM 811 CD PRO A 50 -6.598 -1.188 5.334 1.00 0.00 C ATOM 0 HA PRO A 50 -5.158 -3.652 7.006 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -3.388 -1.872 5.866 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -4.290 -3.002 4.876 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -4.756 -0.081 5.317 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -5.026 -1.040 3.875 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -7.037 -0.233 5.623 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -7.186 -1.569 4.499 1.00 0.00 H new ATOM 819 N THR A 51 -5.520 -1.014 8.619 1.00 0.00 N ATOM 820 CA THR A 51 -5.088 -0.282 9.844 1.00 0.00 C ATOM 821 C THR A 51 -4.679 -1.270 10.941 1.00 0.00 C ATOM 822 O THR A 51 -3.949 -0.932 11.851 1.00 0.00 O ATOM 823 CB THR A 51 -6.315 0.523 10.275 1.00 0.00 C ATOM 824 OG1 THR A 51 -7.475 -0.289 10.160 1.00 0.00 O ATOM 825 CG2 THR A 51 -6.462 1.754 9.379 1.00 0.00 C ATOM 0 H THR A 51 -6.458 -0.790 8.288 1.00 0.00 H new ATOM 0 HA THR A 51 -4.224 0.356 9.659 1.00 0.00 H new ATOM 0 HB THR A 51 -6.195 0.843 11.310 1.00 0.00 H new ATOM 0 HG1 THR A 51 -8.262 0.224 10.437 1.00 0.00 H new ATOM 0 HG21 THR A 51 -7.337 2.326 9.688 1.00 0.00 H new ATOM 0 HG22 THR A 51 -5.572 2.377 9.467 1.00 0.00 H new ATOM 0 HG23 THR A 51 -6.582 1.438 8.343 1.00 0.00 H new ATOM 833 N TYR A 52 -5.147 -2.484 10.866 1.00 0.00 N ATOM 834 CA TYR A 52 -4.789 -3.488 11.910 1.00 0.00 C ATOM 835 C TYR A 52 -3.500 -4.231 11.539 1.00 0.00 C ATOM 836 O TYR A 52 -2.546 -4.226 12.292 1.00 0.00 O ATOM 837 CB TYR A 52 -5.971 -4.456 11.949 1.00 0.00 C ATOM 838 CG TYR A 52 -6.636 -4.382 13.303 1.00 0.00 C ATOM 839 CD1 TYR A 52 -7.657 -3.452 13.532 1.00 0.00 C ATOM 840 CD2 TYR A 52 -6.230 -5.242 14.330 1.00 0.00 C ATOM 841 CE1 TYR A 52 -8.272 -3.382 14.788 1.00 0.00 C ATOM 842 CE2 TYR A 52 -6.844 -5.172 15.586 1.00 0.00 C ATOM 843 CZ TYR A 52 -7.866 -4.242 15.814 1.00 0.00 C ATOM 844 OH TYR A 52 -8.472 -4.173 17.053 1.00 0.00 O ATOM 0 H TYR A 52 -5.762 -2.826 10.128 1.00 0.00 H new ATOM 0 HA TYR A 52 -4.607 -3.018 12.877 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -6.687 -4.205 11.166 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -5.629 -5.473 11.755 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -7.970 -2.788 12.740 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -5.443 -5.960 14.153 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -9.060 -2.664 14.965 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -6.530 -5.835 16.379 1.00 0.00 H new ATOM 0 HH TYR A 52 -8.073 -4.840 17.650 1.00 0.00 H new ATOM 854 N PRO A 53 -3.517 -4.860 10.393 1.00 0.00 N ATOM 855 CA PRO A 53 -2.335 -5.631 9.930 1.00 0.00 C ATOM 856 C PRO A 53 -1.203 -4.694 9.493 1.00 0.00 C ATOM 857 O PRO A 53 -0.065 -5.102 9.367 1.00 0.00 O ATOM 858 CB PRO A 53 -2.871 -6.427 8.744 1.00 0.00 C ATOM 859 CG PRO A 53 -4.046 -5.646 8.249 1.00 0.00 C ATOM 860 CD PRO A 53 -4.624 -4.914 9.432 1.00 0.00 C ATOM 0 HA PRO A 53 -1.910 -6.263 10.710 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -2.114 -6.535 7.967 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -3.165 -7.433 9.045 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -3.742 -4.944 7.473 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -4.789 -6.309 7.806 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -4.962 -3.915 9.157 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -5.485 -5.440 9.845 1.00 0.00 H new ATOM 868 N THR A 54 -1.499 -3.446 9.259 1.00 0.00 N ATOM 869 CA THR A 54 -0.428 -2.499 8.830 1.00 0.00 C ATOM 870 C THR A 54 0.709 -2.484 9.856 1.00 0.00 C ATOM 871 O THR A 54 1.797 -2.017 9.583 1.00 0.00 O ATOM 872 CB THR A 54 -1.106 -1.128 8.765 1.00 0.00 C ATOM 873 OG1 THR A 54 -0.134 -0.137 8.463 1.00 0.00 O ATOM 874 CG2 THR A 54 -1.759 -0.813 10.111 1.00 0.00 C ATOM 0 H THR A 54 -2.431 -3.041 9.345 1.00 0.00 H new ATOM 0 HA THR A 54 0.009 -2.782 7.873 1.00 0.00 H new ATOM 0 HB THR A 54 -1.871 -1.137 7.989 1.00 0.00 H new ATOM 0 HG1 THR A 54 -0.565 0.742 8.419 1.00 0.00 H new ATOM 0 HG21 THR A 54 -2.241 0.163 10.062 1.00 0.00 H new ATOM 0 HG22 THR A 54 -2.504 -1.574 10.341 1.00 0.00 H new ATOM 0 HG23 THR A 54 -0.998 -0.803 10.891 1.00 0.00 H new ATOM 882 N LYS A 55 0.466 -2.988 11.035 1.00 0.00 N ATOM 883 CA LYS A 55 1.534 -2.999 12.077 1.00 0.00 C ATOM 884 C LYS A 55 2.602 -4.044 11.736 1.00 0.00 C ATOM 885 O LYS A 55 3.786 -3.784 11.820 1.00 0.00 O ATOM 886 CB LYS A 55 0.816 -3.370 13.375 1.00 0.00 C ATOM 887 CG LYS A 55 1.848 -3.614 14.477 1.00 0.00 C ATOM 888 CD LYS A 55 2.523 -2.292 14.847 1.00 0.00 C ATOM 889 CE LYS A 55 2.430 -2.075 16.359 1.00 0.00 C ATOM 890 NZ LYS A 55 3.755 -1.520 16.751 1.00 0.00 N ATOM 0 H LYS A 55 -0.425 -3.393 11.323 1.00 0.00 H new ATOM 0 HA LYS A 55 2.045 -2.039 12.152 1.00 0.00 H new ATOM 0 HB2 LYS A 55 0.137 -2.570 13.669 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.210 -4.264 13.225 1.00 0.00 H new ATOM 0 HG2 LYS A 55 1.364 -4.045 15.354 1.00 0.00 H new ATOM 0 HG3 LYS A 55 2.594 -4.333 14.138 1.00 0.00 H new ATOM 0 HD2 LYS A 55 3.567 -2.305 14.535 1.00 0.00 H new ATOM 0 HD3 LYS A 55 2.043 -1.467 14.321 1.00 0.00 H new ATOM 0 HE2 LYS A 55 1.624 -1.386 16.610 1.00 0.00 H new ATOM 0 HE3 LYS A 55 2.224 -3.010 16.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 3.825 -1.487 17.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 4.511 -2.126 16.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 3.856 -0.559 16.367 1.00 0.00 H new ATOM 904 N TYR A 56 2.194 -5.224 11.355 1.00 0.00 N ATOM 905 CA TYR A 56 3.189 -6.282 11.012 1.00 0.00 C ATOM 906 C TYR A 56 4.080 -5.814 9.858 1.00 0.00 C ATOM 907 O TYR A 56 5.293 -5.886 9.926 1.00 0.00 O ATOM 908 CB TYR A 56 2.354 -7.491 10.590 1.00 0.00 C ATOM 909 CG TYR A 56 3.260 -8.551 10.012 1.00 0.00 C ATOM 910 CD1 TYR A 56 4.351 -9.020 10.753 1.00 0.00 C ATOM 911 CD2 TYR A 56 3.009 -9.064 8.733 1.00 0.00 C ATOM 912 CE1 TYR A 56 5.191 -10.004 10.217 1.00 0.00 C ATOM 913 CE2 TYR A 56 3.850 -10.048 8.197 1.00 0.00 C ATOM 914 CZ TYR A 56 4.940 -10.517 8.939 1.00 0.00 C ATOM 915 OH TYR A 56 5.768 -11.486 8.410 1.00 0.00 O ATOM 0 H TYR A 56 1.217 -5.502 11.266 1.00 0.00 H new ATOM 0 HA TYR A 56 3.848 -6.516 11.848 1.00 0.00 H new ATOM 0 HB2 TYR A 56 1.812 -7.889 11.448 1.00 0.00 H new ATOM 0 HB3 TYR A 56 1.609 -7.192 9.852 1.00 0.00 H new ATOM 0 HD1 TYR A 56 4.545 -8.623 11.738 1.00 0.00 H new ATOM 0 HD2 TYR A 56 2.168 -8.701 8.161 1.00 0.00 H new ATOM 0 HE1 TYR A 56 6.032 -10.367 10.789 1.00 0.00 H new ATOM 0 HE2 TYR A 56 3.657 -10.445 7.211 1.00 0.00 H new ATOM 0 HH TYR A 56 5.453 -11.733 7.516 1.00 0.00 H new ATOM 925 N PHE A 57 3.490 -5.334 8.799 1.00 0.00 N ATOM 926 CA PHE A 57 4.305 -4.862 7.645 1.00 0.00 C ATOM 927 C PHE A 57 5.277 -3.775 8.104 1.00 0.00 C ATOM 928 O PHE A 57 6.409 -3.715 7.670 1.00 0.00 O ATOM 929 CB PHE A 57 3.293 -4.292 6.650 1.00 0.00 C ATOM 930 CG PHE A 57 2.746 -5.406 5.791 1.00 0.00 C ATOM 931 CD1 PHE A 57 2.148 -6.521 6.389 1.00 0.00 C ATOM 932 CD2 PHE A 57 2.836 -5.322 4.397 1.00 0.00 C ATOM 933 CE1 PHE A 57 1.640 -7.554 5.591 1.00 0.00 C ATOM 934 CE2 PHE A 57 2.328 -6.355 3.599 1.00 0.00 C ATOM 935 CZ PHE A 57 1.731 -7.471 4.197 1.00 0.00 C ATOM 0 H PHE A 57 2.480 -5.248 8.683 1.00 0.00 H new ATOM 0 HA PHE A 57 4.901 -5.660 7.203 1.00 0.00 H new ATOM 0 HB2 PHE A 57 2.481 -3.799 7.184 1.00 0.00 H new ATOM 0 HB3 PHE A 57 3.769 -3.537 6.024 1.00 0.00 H new ATOM 0 HD1 PHE A 57 2.078 -6.585 7.465 1.00 0.00 H new ATOM 0 HD2 PHE A 57 3.297 -4.461 3.937 1.00 0.00 H new ATOM 0 HE1 PHE A 57 1.178 -8.415 6.052 1.00 0.00 H new ATOM 0 HE2 PHE A 57 2.397 -6.291 2.523 1.00 0.00 H new ATOM 0 HZ PHE A 57 1.340 -8.268 3.582 1.00 0.00 H new ATOM 945 N GLY A 58 4.842 -2.916 8.986 1.00 0.00 N ATOM 946 CA GLY A 58 5.741 -1.835 9.478 1.00 0.00 C ATOM 947 C GLY A 58 6.977 -2.456 10.128 1.00 0.00 C ATOM 948 O GLY A 58 8.079 -1.966 9.987 1.00 0.00 O ATOM 0 H GLY A 58 3.904 -2.917 9.386 1.00 0.00 H new ATOM 0 HA2 GLY A 58 6.037 -1.190 8.651 1.00 0.00 H new ATOM 0 HA3 GLY A 58 5.214 -1.209 10.198 1.00 0.00 H new ATOM 952 N CYS A 59 6.805 -3.535 10.841 1.00 0.00 N ATOM 953 CA CYS A 59 7.974 -4.186 11.497 1.00 0.00 C ATOM 954 C CYS A 59 9.029 -4.543 10.448 1.00 0.00 C ATOM 955 O CYS A 59 10.216 -4.445 10.686 1.00 0.00 O ATOM 956 CB CYS A 59 7.412 -5.451 12.145 1.00 0.00 C ATOM 957 SG CYS A 59 7.964 -5.543 13.865 1.00 0.00 S ATOM 0 H CYS A 59 5.907 -3.993 10.998 1.00 0.00 H new ATOM 0 HA CYS A 59 8.456 -3.536 12.228 1.00 0.00 H new ATOM 0 HB2 CYS A 59 6.323 -5.442 12.101 1.00 0.00 H new ATOM 0 HB3 CYS A 59 7.746 -6.332 11.597 1.00 0.00 H new ATOM 0 HG CYS A 59 7.485 -6.618 14.418 1.00 0.00 H new ATOM 963 N GLU A 60 8.603 -4.962 9.287 1.00 0.00 N ATOM 964 CA GLU A 60 9.580 -5.331 8.222 1.00 0.00 C ATOM 965 C GLU A 60 10.384 -4.105 7.773 1.00 0.00 C ATOM 966 O GLU A 60 11.596 -4.145 7.693 1.00 0.00 O ATOM 967 CB GLU A 60 8.724 -5.861 7.072 1.00 0.00 C ATOM 968 CG GLU A 60 8.386 -7.333 7.322 1.00 0.00 C ATOM 969 CD GLU A 60 7.253 -7.762 6.389 1.00 0.00 C ATOM 970 OE1 GLU A 60 7.067 -7.111 5.374 1.00 0.00 O ATOM 971 OE2 GLU A 60 6.590 -8.737 6.705 1.00 0.00 O ATOM 0 H GLU A 60 7.621 -5.065 9.030 1.00 0.00 H new ATOM 0 HA GLU A 60 10.305 -6.066 8.570 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.808 -5.276 6.987 1.00 0.00 H new ATOM 0 HB3 GLU A 60 9.259 -5.755 6.128 1.00 0.00 H new ATOM 0 HG2 GLU A 60 9.266 -7.953 7.152 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.090 -7.478 8.361 1.00 0.00 H new ATOM 978 N LEU A 61 9.724 -3.019 7.470 1.00 0.00 N ATOM 979 CA LEU A 61 10.464 -1.802 7.016 1.00 0.00 C ATOM 980 C LEU A 61 11.045 -1.038 8.212 1.00 0.00 C ATOM 981 O LEU A 61 11.509 0.078 8.080 1.00 0.00 O ATOM 982 CB LEU A 61 9.435 -0.943 6.272 1.00 0.00 C ATOM 983 CG LEU A 61 8.117 -0.909 7.048 1.00 0.00 C ATOM 984 CD1 LEU A 61 7.661 0.541 7.218 1.00 0.00 C ATOM 985 CD2 LEU A 61 7.051 -1.687 6.270 1.00 0.00 C ATOM 0 H LEU A 61 8.710 -2.920 7.516 1.00 0.00 H new ATOM 0 HA LEU A 61 11.307 -2.064 6.376 1.00 0.00 H new ATOM 0 HB2 LEU A 61 9.818 0.070 6.147 1.00 0.00 H new ATOM 0 HB3 LEU A 61 9.267 -1.346 5.273 1.00 0.00 H new ATOM 0 HG LEU A 61 8.261 -1.362 8.029 1.00 0.00 H new ATOM 0 HD11 LEU A 61 6.722 0.565 7.771 1.00 0.00 H new ATOM 0 HD12 LEU A 61 8.420 1.099 7.767 1.00 0.00 H new ATOM 0 HD13 LEU A 61 7.516 0.994 6.237 1.00 0.00 H new ATOM 0 HD21 LEU A 61 6.110 -1.665 6.820 1.00 0.00 H new ATOM 0 HD22 LEU A 61 6.909 -1.230 5.291 1.00 0.00 H new ATOM 0 HD23 LEU A 61 7.374 -2.721 6.145 1.00 0.00 H new ATOM 997 N GLY A 62 11.032 -1.628 9.377 1.00 0.00 N ATOM 998 CA GLY A 62 11.594 -0.933 10.573 1.00 0.00 C ATOM 999 C GLY A 62 10.729 0.279 10.929 1.00 0.00 C ATOM 1000 O GLY A 62 11.050 1.040 11.822 1.00 0.00 O ATOM 0 H GLY A 62 10.657 -2.560 9.553 1.00 0.00 H new ATOM 0 HA2 GLY A 62 11.636 -1.621 11.417 1.00 0.00 H new ATOM 0 HA3 GLY A 62 12.616 -0.614 10.371 1.00 0.00 H new ATOM 1004 N ALA A 63 9.637 0.463 10.243 1.00 0.00 N ATOM 1005 CA ALA A 63 8.749 1.623 10.544 1.00 0.00 C ATOM 1006 C ALA A 63 7.373 1.113 10.972 1.00 0.00 C ATOM 1007 O ALA A 63 7.038 -0.032 10.751 1.00 0.00 O ATOM 1008 CB ALA A 63 8.653 2.398 9.232 1.00 0.00 C ATOM 0 H ALA A 63 9.319 -0.140 9.485 1.00 0.00 H new ATOM 0 HA ALA A 63 9.129 2.248 11.352 1.00 0.00 H new ATOM 0 HB1 ALA A 63 8.014 3.270 9.371 1.00 0.00 H new ATOM 0 HB2 ALA A 63 9.648 2.722 8.927 1.00 0.00 H new ATOM 0 HB3 ALA A 63 8.228 1.756 8.460 1.00 0.00 H new ATOM 1014 N GLN A 64 6.568 1.937 11.585 1.00 0.00 N ATOM 1015 CA GLN A 64 5.233 1.461 12.011 1.00 0.00 C ATOM 1016 C GLN A 64 4.157 2.031 11.088 1.00 0.00 C ATOM 1017 O GLN A 64 4.148 1.781 9.900 1.00 0.00 O ATOM 1018 CB GLN A 64 5.065 1.986 13.438 1.00 0.00 C ATOM 1019 CG GLN A 64 6.218 1.479 14.306 1.00 0.00 C ATOM 1020 CD GLN A 64 5.749 1.349 15.755 1.00 0.00 C ATOM 1021 OE1 GLN A 64 4.923 0.514 16.066 1.00 0.00 O ATOM 1022 NE2 GLN A 64 6.246 2.144 16.663 1.00 0.00 N ATOM 0 H GLN A 64 6.779 2.910 11.805 1.00 0.00 H new ATOM 0 HA GLN A 64 5.141 0.376 11.968 1.00 0.00 H new ATOM 0 HB2 GLN A 64 5.049 3.076 13.437 1.00 0.00 H new ATOM 0 HB3 GLN A 64 4.112 1.653 13.850 1.00 0.00 H new ATOM 0 HG2 GLN A 64 6.567 0.514 13.938 1.00 0.00 H new ATOM 0 HG3 GLN A 64 7.061 2.167 14.246 1.00 0.00 H new ATOM 0 HE21 GLN A 64 6.939 2.845 16.403 1.00 0.00 H new ATOM 0 HE22 GLN A 64 5.941 2.064 17.633 1.00 0.00 H new ATOM 1031 N THR A 65 3.250 2.785 11.629 1.00 0.00 N ATOM 1032 CA THR A 65 2.165 3.366 10.784 1.00 0.00 C ATOM 1033 C THR A 65 1.698 4.716 11.337 1.00 0.00 C ATOM 1034 O THR A 65 2.038 5.105 12.436 1.00 0.00 O ATOM 1035 CB THR A 65 1.027 2.346 10.832 1.00 0.00 C ATOM 1036 OG1 THR A 65 0.266 2.540 12.015 1.00 0.00 O ATOM 1037 CG2 THR A 65 1.602 0.928 10.818 1.00 0.00 C ATOM 0 H THR A 65 3.208 3.028 12.619 1.00 0.00 H new ATOM 0 HA THR A 65 2.507 3.552 9.766 1.00 0.00 H new ATOM 0 HB THR A 65 0.385 2.481 9.961 1.00 0.00 H new ATOM 0 HG1 THR A 65 -0.677 2.667 11.780 1.00 0.00 H new ATOM 0 HG21 THR A 65 0.787 0.205 10.852 1.00 0.00 H new ATOM 0 HG22 THR A 65 2.181 0.779 9.907 1.00 0.00 H new ATOM 0 HG23 THR A 65 2.248 0.789 11.685 1.00 0.00 H new ATOM 1045 N GLN A 66 0.893 5.416 10.584 1.00 0.00 N ATOM 1046 CA GLN A 66 0.362 6.729 11.058 1.00 0.00 C ATOM 1047 C GLN A 66 -1.044 6.916 10.490 1.00 0.00 C ATOM 1048 O GLN A 66 -1.312 6.563 9.358 1.00 0.00 O ATOM 1049 CB GLN A 66 1.319 7.783 10.498 1.00 0.00 C ATOM 1050 CG GLN A 66 2.121 8.402 11.644 1.00 0.00 C ATOM 1051 CD GLN A 66 3.541 7.834 11.639 1.00 0.00 C ATOM 1052 OE1 GLN A 66 4.413 8.352 10.971 1.00 0.00 O ATOM 1053 NE2 GLN A 66 3.812 6.781 12.361 1.00 0.00 N ATOM 0 H GLN A 66 0.578 5.134 9.656 1.00 0.00 H new ATOM 0 HA GLN A 66 0.299 6.799 12.144 1.00 0.00 H new ATOM 0 HB2 GLN A 66 1.993 7.329 9.772 1.00 0.00 H new ATOM 0 HB3 GLN A 66 0.759 8.556 9.973 1.00 0.00 H new ATOM 0 HG2 GLN A 66 2.151 9.486 11.536 1.00 0.00 H new ATOM 0 HG3 GLN A 66 1.637 8.190 12.597 1.00 0.00 H new ATOM 0 HE21 GLN A 66 3.080 6.345 12.922 1.00 0.00 H new ATOM 0 HE22 GLN A 66 4.756 6.394 12.364 1.00 0.00 H new ATOM 1062 N PHE A 67 -1.959 7.438 11.260 1.00 0.00 N ATOM 1063 CA PHE A 67 -3.342 7.592 10.730 1.00 0.00 C ATOM 1064 C PHE A 67 -3.871 9.012 10.862 1.00 0.00 C ATOM 1065 O PHE A 67 -3.610 9.703 11.827 1.00 0.00 O ATOM 1066 CB PHE A 67 -4.166 6.610 11.550 1.00 0.00 C ATOM 1067 CG PHE A 67 -3.956 5.266 10.930 1.00 0.00 C ATOM 1068 CD1 PHE A 67 -4.297 5.087 9.594 1.00 0.00 C ATOM 1069 CD2 PHE A 67 -3.381 4.221 11.659 1.00 0.00 C ATOM 1070 CE1 PHE A 67 -4.066 3.869 8.971 1.00 0.00 C ATOM 1071 CE2 PHE A 67 -3.156 2.987 11.040 1.00 0.00 C ATOM 1072 CZ PHE A 67 -3.495 2.811 9.691 1.00 0.00 C ATOM 0 H PHE A 67 -1.813 7.759 12.217 1.00 0.00 H new ATOM 0 HA PHE A 67 -3.385 7.390 9.660 1.00 0.00 H new ATOM 0 HB2 PHE A 67 -3.848 6.611 12.593 1.00 0.00 H new ATOM 0 HB3 PHE A 67 -5.221 6.883 11.538 1.00 0.00 H new ATOM 0 HD1 PHE A 67 -4.743 5.899 9.039 1.00 0.00 H new ATOM 0 HD2 PHE A 67 -3.112 4.366 12.695 1.00 0.00 H new ATOM 0 HE1 PHE A 67 -4.326 3.736 7.931 1.00 0.00 H new ATOM 0 HE2 PHE A 67 -2.722 2.172 11.600 1.00 0.00 H new ATOM 0 HZ PHE A 67 -3.316 1.862 9.208 1.00 0.00 H new ATOM 1082 N ASP A 68 -4.645 9.443 9.900 1.00 0.00 N ATOM 1083 CA ASP A 68 -5.224 10.808 9.980 1.00 0.00 C ATOM 1084 C ASP A 68 -6.749 10.703 9.927 1.00 0.00 C ATOM 1085 O ASP A 68 -7.316 10.246 8.956 1.00 0.00 O ATOM 1086 CB ASP A 68 -4.684 11.544 8.755 1.00 0.00 C ATOM 1087 CG ASP A 68 -3.157 11.450 8.736 1.00 0.00 C ATOM 1088 OD1 ASP A 68 -2.650 10.348 8.858 1.00 0.00 O ATOM 1089 OD2 ASP A 68 -2.521 12.482 8.598 1.00 0.00 O ATOM 0 H ASP A 68 -4.898 8.909 9.069 1.00 0.00 H new ATOM 0 HA ASP A 68 -4.962 11.331 10.900 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -5.097 11.109 7.845 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -4.995 12.589 8.779 1.00 0.00 H new ATOM 1094 N VAL A 69 -7.416 11.117 10.968 1.00 0.00 N ATOM 1095 CA VAL A 69 -8.902 11.035 10.978 1.00 0.00 C ATOM 1096 C VAL A 69 -9.487 12.280 10.317 1.00 0.00 C ATOM 1097 O VAL A 69 -10.107 12.207 9.275 1.00 0.00 O ATOM 1098 CB VAL A 69 -9.281 10.960 12.455 1.00 0.00 C ATOM 1099 CG1 VAL A 69 -10.736 10.510 12.588 1.00 0.00 C ATOM 1100 CG2 VAL A 69 -8.368 9.950 13.154 1.00 0.00 C ATOM 0 H VAL A 69 -6.996 11.508 11.811 1.00 0.00 H new ATOM 0 HA VAL A 69 -9.285 10.176 10.427 1.00 0.00 H new ATOM 0 HB VAL A 69 -9.165 11.942 12.915 1.00 0.00 H new ATOM 0 HG11 VAL A 69 -11.005 10.457 13.643 1.00 0.00 H new ATOM 0 HG12 VAL A 69 -11.386 11.225 12.083 1.00 0.00 H new ATOM 0 HG13 VAL A 69 -10.856 9.527 12.133 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -8.632 9.890 14.210 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -8.490 8.970 12.694 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -7.330 10.270 13.057 1.00 0.00 H new ATOM 1110 N LYS A 70 -9.275 13.428 10.896 1.00 0.00 N ATOM 1111 CA LYS A 70 -9.801 14.669 10.271 1.00 0.00 C ATOM 1112 C LYS A 70 -9.257 14.766 8.845 1.00 0.00 C ATOM 1113 O LYS A 70 -9.756 15.506 8.021 1.00 0.00 O ATOM 1114 CB LYS A 70 -9.268 15.813 11.133 1.00 0.00 C ATOM 1115 CG LYS A 70 -10.431 16.707 11.570 1.00 0.00 C ATOM 1116 CD LYS A 70 -10.300 18.078 10.902 1.00 0.00 C ATOM 1117 CE LYS A 70 -11.206 19.083 11.616 1.00 0.00 C ATOM 1118 NZ LYS A 70 -10.353 20.287 11.822 1.00 0.00 N ATOM 0 H LYS A 70 -8.764 13.559 11.769 1.00 0.00 H new ATOM 0 HA LYS A 70 -10.889 14.693 10.217 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -8.753 15.415 12.007 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -8.538 16.396 10.572 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -11.380 16.247 11.296 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -10.431 16.818 12.654 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -9.264 18.415 10.940 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -10.574 18.009 9.849 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -12.085 19.319 11.016 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -11.566 18.686 12.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -10.904 21.024 12.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -9.528 20.033 12.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -10.031 20.646 10.901 1.00 0.00 H new ATOM 1132 N ASN A 71 -8.231 14.008 8.553 1.00 0.00 N ATOM 1133 CA ASN A 71 -7.641 14.034 7.188 1.00 0.00 C ATOM 1134 C ASN A 71 -8.067 12.790 6.401 1.00 0.00 C ATOM 1135 O ASN A 71 -8.186 12.828 5.194 1.00 0.00 O ATOM 1136 CB ASN A 71 -6.128 14.036 7.408 1.00 0.00 C ATOM 1137 CG ASN A 71 -5.500 15.196 6.633 1.00 0.00 C ATOM 1138 OD1 ASN A 71 -4.707 14.984 5.738 1.00 0.00 O ATOM 1139 ND2 ASN A 71 -5.825 16.422 6.942 1.00 0.00 N ATOM 0 H ASN A 71 -7.777 13.370 9.207 1.00 0.00 H new ATOM 0 HA ASN A 71 -7.971 14.900 6.614 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -5.905 14.132 8.471 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -5.701 13.090 7.076 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -5.413 17.203 6.432 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -6.491 16.599 7.694 1.00 0.00 H new ATOM 1146 N ASP A 72 -8.299 11.684 7.072 1.00 0.00 N ATOM 1147 CA ASP A 72 -8.719 10.447 6.347 1.00 0.00 C ATOM 1148 C ASP A 72 -7.552 9.900 5.533 1.00 0.00 C ATOM 1149 O ASP A 72 -7.721 9.083 4.649 1.00 0.00 O ATOM 1150 CB ASP A 72 -9.821 10.902 5.407 1.00 0.00 C ATOM 1151 CG ASP A 72 -10.770 11.851 6.140 1.00 0.00 C ATOM 1152 OD1 ASP A 72 -11.168 11.522 7.245 1.00 0.00 O ATOM 1153 OD2 ASP A 72 -11.081 12.892 5.584 1.00 0.00 O ATOM 0 H ASP A 72 -8.215 11.588 8.084 1.00 0.00 H new ATOM 0 HA ASP A 72 -9.047 9.662 7.029 1.00 0.00 H new ATOM 0 HB2 ASP A 72 -9.389 11.403 4.541 1.00 0.00 H new ATOM 0 HB3 ASP A 72 -10.372 10.039 5.034 1.00 0.00 H new ATOM 1158 N ARG A 73 -6.376 10.354 5.821 1.00 0.00 N ATOM 1159 CA ARG A 73 -5.185 9.878 5.068 1.00 0.00 C ATOM 1160 C ARG A 73 -4.276 9.085 5.999 1.00 0.00 C ATOM 1161 O ARG A 73 -3.946 9.523 7.083 1.00 0.00 O ATOM 1162 CB ARG A 73 -4.486 11.148 4.583 1.00 0.00 C ATOM 1163 CG ARG A 73 -3.395 10.780 3.576 1.00 0.00 C ATOM 1164 CD ARG A 73 -3.600 11.576 2.286 1.00 0.00 C ATOM 1165 NE ARG A 73 -3.069 12.935 2.583 1.00 0.00 N ATOM 1166 CZ ARG A 73 -3.844 13.979 2.467 1.00 0.00 C ATOM 1167 NH1 ARG A 73 -4.605 14.113 1.416 1.00 0.00 N ATOM 1168 NH2 ARG A 73 -3.857 14.888 3.403 1.00 0.00 N ATOM 0 H ARG A 73 -6.181 11.040 6.550 1.00 0.00 H new ATOM 0 HA ARG A 73 -5.448 9.223 4.237 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -5.210 11.820 4.121 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -4.050 11.681 5.428 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -2.412 10.994 3.995 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -3.426 9.711 3.365 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -3.069 11.118 1.451 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -4.654 11.616 2.010 1.00 0.00 H new ATOM 0 HE ARG A 73 -2.099 13.050 2.877 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -4.595 13.402 0.685 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -5.211 14.929 1.325 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -3.262 14.783 4.225 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -4.462 15.704 3.313 1.00 0.00 H new ATOM 1182 N TYR A 74 -3.881 7.915 5.594 1.00 0.00 N ATOM 1183 CA TYR A 74 -3.008 7.088 6.467 1.00 0.00 C ATOM 1184 C TYR A 74 -1.613 6.957 5.852 1.00 0.00 C ATOM 1185 O TYR A 74 -1.461 6.751 4.665 1.00 0.00 O ATOM 1186 CB TYR A 74 -3.707 5.732 6.541 1.00 0.00 C ATOM 1187 CG TYR A 74 -5.195 5.942 6.746 1.00 0.00 C ATOM 1188 CD1 TYR A 74 -5.663 7.102 7.384 1.00 0.00 C ATOM 1189 CD2 TYR A 74 -6.106 4.982 6.293 1.00 0.00 C ATOM 1190 CE1 TYR A 74 -7.036 7.299 7.566 1.00 0.00 C ATOM 1191 CE2 TYR A 74 -7.481 5.179 6.476 1.00 0.00 C ATOM 1192 CZ TYR A 74 -7.947 6.337 7.110 1.00 0.00 C ATOM 1193 OH TYR A 74 -9.302 6.530 7.288 1.00 0.00 O ATOM 0 H TYR A 74 -4.124 7.495 4.697 1.00 0.00 H new ATOM 0 HA TYR A 74 -2.868 7.526 7.455 1.00 0.00 H new ATOM 0 HB2 TYR A 74 -3.531 5.169 5.624 1.00 0.00 H new ATOM 0 HB3 TYR A 74 -3.296 5.143 7.361 1.00 0.00 H new ATOM 0 HD1 TYR A 74 -4.961 7.844 7.735 1.00 0.00 H new ATOM 0 HD2 TYR A 74 -5.749 4.089 5.802 1.00 0.00 H new ATOM 0 HE1 TYR A 74 -7.393 8.192 8.058 1.00 0.00 H new ATOM 0 HE2 TYR A 74 -8.183 4.436 6.127 1.00 0.00 H new ATOM 0 HH TYR A 74 -9.793 5.769 6.913 1.00 0.00 H new ATOM 1203 N ILE A 75 -0.596 7.083 6.657 1.00 0.00 N ATOM 1204 CA ILE A 75 0.794 6.978 6.132 1.00 0.00 C ATOM 1205 C ILE A 75 1.613 6.020 6.999 1.00 0.00 C ATOM 1206 O ILE A 75 1.390 5.901 8.187 1.00 0.00 O ATOM 1207 CB ILE A 75 1.355 8.399 6.215 1.00 0.00 C ATOM 1208 CG1 ILE A 75 2.863 8.371 5.966 1.00 0.00 C ATOM 1209 CG2 ILE A 75 1.081 8.974 7.605 1.00 0.00 C ATOM 1210 CD1 ILE A 75 3.428 9.785 6.107 1.00 0.00 C ATOM 0 H ILE A 75 -0.668 7.255 7.660 1.00 0.00 H new ATOM 0 HA ILE A 75 0.827 6.588 5.115 1.00 0.00 H new ATOM 0 HB ILE A 75 0.875 9.022 5.460 1.00 0.00 H new ATOM 0 HG12 ILE A 75 3.348 7.701 6.677 1.00 0.00 H new ATOM 0 HG13 ILE A 75 3.071 7.982 4.969 1.00 0.00 H new ATOM 0 HG21 ILE A 75 1.480 9.986 7.665 1.00 0.00 H new ATOM 0 HG22 ILE A 75 0.006 8.997 7.784 1.00 0.00 H new ATOM 0 HG23 ILE A 75 1.561 8.349 8.358 1.00 0.00 H new ATOM 0 HD11 ILE A 75 4.503 9.766 5.930 1.00 0.00 H new ATOM 0 HD12 ILE A 75 2.951 10.442 5.379 1.00 0.00 H new ATOM 0 HD13 ILE A 75 3.233 10.156 7.113 1.00 0.00 H new ATOM 1222 N VAL A 76 2.559 5.334 6.418 1.00 0.00 N ATOM 1223 CA VAL A 76 3.382 4.386 7.217 1.00 0.00 C ATOM 1224 C VAL A 76 4.827 4.879 7.275 1.00 0.00 C ATOM 1225 O VAL A 76 5.368 5.367 6.303 1.00 0.00 O ATOM 1226 CB VAL A 76 3.294 3.053 6.475 1.00 0.00 C ATOM 1227 CG1 VAL A 76 4.347 2.091 7.025 1.00 0.00 C ATOM 1228 CG2 VAL A 76 1.902 2.452 6.677 1.00 0.00 C ATOM 0 H VAL A 76 2.796 5.389 5.428 1.00 0.00 H new ATOM 0 HA VAL A 76 3.032 4.295 8.245 1.00 0.00 H new ATOM 0 HB VAL A 76 3.472 3.216 5.412 1.00 0.00 H new ATOM 0 HG11 VAL A 76 4.284 1.141 6.495 1.00 0.00 H new ATOM 0 HG12 VAL A 76 5.340 2.519 6.885 1.00 0.00 H new ATOM 0 HG13 VAL A 76 4.170 1.927 8.088 1.00 0.00 H new ATOM 0 HG21 VAL A 76 1.836 1.501 6.149 1.00 0.00 H new ATOM 0 HG22 VAL A 76 1.727 2.289 7.740 1.00 0.00 H new ATOM 0 HG23 VAL A 76 1.150 3.137 6.286 1.00 0.00 H new ATOM 1238 N ASN A 77 5.452 4.766 8.411 1.00 0.00 N ATOM 1239 CA ASN A 77 6.859 5.243 8.534 1.00 0.00 C ATOM 1240 C ASN A 77 7.747 4.578 7.481 1.00 0.00 C ATOM 1241 O ASN A 77 7.573 3.425 7.140 1.00 0.00 O ATOM 1242 CB ASN A 77 7.294 4.834 9.942 1.00 0.00 C ATOM 1243 CG ASN A 77 6.569 5.696 10.976 1.00 0.00 C ATOM 1244 OD1 ASN A 77 5.644 6.411 10.648 1.00 0.00 O ATOM 1245 ND2 ASN A 77 6.954 5.657 12.223 1.00 0.00 N ATOM 0 H ASN A 77 5.052 4.365 9.259 1.00 0.00 H new ATOM 0 HA ASN A 77 6.942 6.318 8.377 1.00 0.00 H new ATOM 0 HB2 ASN A 77 7.070 3.781 10.111 1.00 0.00 H new ATOM 0 HB3 ASN A 77 8.372 4.951 10.048 1.00 0.00 H new ATOM 0 HD21 ASN A 77 6.478 6.227 12.922 1.00 0.00 H new ATOM 0 HD22 ASN A 77 7.731 5.056 12.498 1.00 0.00 H new ATOM 1252 N GLY A 78 8.699 5.303 6.962 1.00 0.00 N ATOM 1253 CA GLY A 78 9.603 4.723 5.931 1.00 0.00 C ATOM 1254 C GLY A 78 9.029 4.999 4.543 1.00 0.00 C ATOM 1255 O GLY A 78 7.830 5.039 4.358 1.00 0.00 O ATOM 0 H GLY A 78 8.890 6.274 7.208 1.00 0.00 H new ATOM 0 HA2 GLY A 78 10.599 5.158 6.018 1.00 0.00 H new ATOM 0 HA3 GLY A 78 9.709 3.649 6.086 1.00 0.00 H new ATOM 1259 N SER A 79 9.872 5.188 3.566 1.00 0.00 N ATOM 1260 CA SER A 79 9.367 5.457 2.190 1.00 0.00 C ATOM 1261 C SER A 79 9.183 4.137 1.439 1.00 0.00 C ATOM 1262 O SER A 79 10.092 3.339 1.337 1.00 0.00 O ATOM 1263 CB SER A 79 10.448 6.305 1.525 1.00 0.00 C ATOM 1264 OG SER A 79 11.680 5.597 1.546 1.00 0.00 O ATOM 0 H SER A 79 10.887 5.168 3.660 1.00 0.00 H new ATOM 0 HA SER A 79 8.402 5.965 2.193 1.00 0.00 H new ATOM 0 HB2 SER A 79 10.165 6.535 0.498 1.00 0.00 H new ATOM 0 HB3 SER A 79 10.553 7.256 2.047 1.00 0.00 H new ATOM 0 HG SER A 79 11.506 4.636 1.468 1.00 0.00 H new ATOM 1270 N HIS A 80 8.012 3.897 0.920 1.00 0.00 N ATOM 1271 CA HIS A 80 7.778 2.621 0.186 1.00 0.00 C ATOM 1272 C HIS A 80 6.886 2.849 -1.036 1.00 0.00 C ATOM 1273 O HIS A 80 5.725 3.189 -0.917 1.00 0.00 O ATOM 1274 CB HIS A 80 7.080 1.711 1.195 1.00 0.00 C ATOM 1275 CG HIS A 80 7.860 1.696 2.481 1.00 0.00 C ATOM 1276 ND1 HIS A 80 9.007 0.934 2.640 1.00 0.00 N ATOM 1277 CD2 HIS A 80 7.674 2.346 3.676 1.00 0.00 C ATOM 1278 CE1 HIS A 80 9.462 1.142 3.889 1.00 0.00 C ATOM 1279 NE2 HIS A 80 8.686 1.995 4.564 1.00 0.00 N ATOM 0 H HIS A 80 7.210 4.525 0.971 1.00 0.00 H new ATOM 0 HA HIS A 80 8.707 2.190 -0.187 1.00 0.00 H new ATOM 0 HB2 HIS A 80 6.065 2.064 1.377 1.00 0.00 H new ATOM 0 HB3 HIS A 80 6.999 0.700 0.794 1.00 0.00 H new ATOM 0 HD1 HIS A 80 9.429 0.326 1.938 1.00 0.00 H new ATOM 0 HD2 HIS A 80 6.864 3.027 3.894 1.00 0.00 H new ATOM 0 HE1 HIS A 80 10.347 0.676 4.297 1.00 0.00 H new ATOM 1287 N GLU A 81 7.416 2.647 -2.210 1.00 0.00 N ATOM 1288 CA GLU A 81 6.599 2.830 -3.444 1.00 0.00 C ATOM 1289 C GLU A 81 5.860 1.527 -3.753 1.00 0.00 C ATOM 1290 O GLU A 81 6.246 0.467 -3.299 1.00 0.00 O ATOM 1291 CB GLU A 81 7.609 3.165 -4.546 1.00 0.00 C ATOM 1292 CG GLU A 81 7.104 2.644 -5.894 1.00 0.00 C ATOM 1293 CD GLU A 81 7.706 3.482 -7.023 1.00 0.00 C ATOM 1294 OE1 GLU A 81 8.255 4.531 -6.729 1.00 0.00 O ATOM 1295 OE2 GLU A 81 7.610 3.058 -8.164 1.00 0.00 O ATOM 0 H GLU A 81 8.382 2.362 -2.369 1.00 0.00 H new ATOM 0 HA GLU A 81 5.848 3.614 -3.347 1.00 0.00 H new ATOM 0 HB2 GLU A 81 7.760 4.243 -4.597 1.00 0.00 H new ATOM 0 HB3 GLU A 81 8.576 2.718 -4.313 1.00 0.00 H new ATOM 0 HG2 GLU A 81 7.380 1.597 -6.017 1.00 0.00 H new ATOM 0 HG3 GLU A 81 6.016 2.694 -5.930 1.00 0.00 H new ATOM 1302 N ALA A 82 4.802 1.584 -4.513 1.00 0.00 N ATOM 1303 CA ALA A 82 4.062 0.330 -4.823 1.00 0.00 C ATOM 1304 C ALA A 82 5.045 -0.723 -5.341 1.00 0.00 C ATOM 1305 O ALA A 82 5.023 -1.864 -4.925 1.00 0.00 O ATOM 1306 CB ALA A 82 3.060 0.721 -5.907 1.00 0.00 C ATOM 0 H ALA A 82 4.421 2.434 -4.929 1.00 0.00 H new ATOM 0 HA ALA A 82 3.562 -0.095 -3.953 1.00 0.00 H new ATOM 0 HB1 ALA A 82 2.473 -0.152 -6.192 1.00 0.00 H new ATOM 0 HB2 ALA A 82 2.396 1.496 -5.526 1.00 0.00 H new ATOM 0 HB3 ALA A 82 3.595 1.098 -6.778 1.00 0.00 H new ATOM 1312 N ASN A 83 5.930 -0.342 -6.221 1.00 0.00 N ATOM 1313 CA ASN A 83 6.935 -1.315 -6.732 1.00 0.00 C ATOM 1314 C ASN A 83 7.861 -1.723 -5.585 1.00 0.00 C ATOM 1315 O ASN A 83 8.333 -2.841 -5.510 1.00 0.00 O ATOM 1316 CB ASN A 83 7.713 -0.561 -7.812 1.00 0.00 C ATOM 1317 CG ASN A 83 6.895 -0.531 -9.103 1.00 0.00 C ATOM 1318 OD1 ASN A 83 6.749 0.506 -9.720 1.00 0.00 O ATOM 1319 ND2 ASN A 83 6.348 -1.632 -9.542 1.00 0.00 N ATOM 0 H ASN A 83 6.000 0.599 -6.607 1.00 0.00 H new ATOM 0 HA ASN A 83 6.482 -2.222 -7.131 1.00 0.00 H new ATOM 0 HB2 ASN A 83 7.925 0.455 -7.480 1.00 0.00 H new ATOM 0 HB3 ASN A 83 8.673 -1.046 -7.989 1.00 0.00 H new ATOM 0 HD21 ASN A 83 5.799 -1.621 -10.402 1.00 0.00 H new ATOM 0 HD22 ASN A 83 6.470 -2.503 -9.025 1.00 0.00 H new ATOM 1326 N LYS A 84 8.117 -0.809 -4.690 1.00 0.00 N ATOM 1327 CA LYS A 84 9.006 -1.102 -3.529 1.00 0.00 C ATOM 1328 C LYS A 84 8.336 -2.095 -2.577 1.00 0.00 C ATOM 1329 O LYS A 84 8.985 -2.927 -1.979 1.00 0.00 O ATOM 1330 CB LYS A 84 9.214 0.245 -2.837 1.00 0.00 C ATOM 1331 CG LYS A 84 10.511 0.206 -2.026 1.00 0.00 C ATOM 1332 CD LYS A 84 11.685 -0.096 -2.958 1.00 0.00 C ATOM 1333 CE LYS A 84 12.998 0.286 -2.269 1.00 0.00 C ATOM 1334 NZ LYS A 84 14.023 0.251 -3.348 1.00 0.00 N ATOM 0 H LYS A 84 7.744 0.140 -4.714 1.00 0.00 H new ATOM 0 HA LYS A 84 9.949 -1.552 -3.840 1.00 0.00 H new ATOM 0 HB2 LYS A 84 9.259 1.043 -3.578 1.00 0.00 H new ATOM 0 HB3 LYS A 84 8.370 0.464 -2.183 1.00 0.00 H new ATOM 0 HG2 LYS A 84 10.668 1.161 -1.524 1.00 0.00 H new ATOM 0 HG3 LYS A 84 10.444 -0.556 -1.249 1.00 0.00 H new ATOM 0 HD2 LYS A 84 11.693 -1.155 -3.218 1.00 0.00 H new ATOM 0 HD3 LYS A 84 11.576 0.460 -3.889 1.00 0.00 H new ATOM 0 HE2 LYS A 84 12.934 1.276 -1.818 1.00 0.00 H new ATOM 0 HE3 LYS A 84 13.242 -0.413 -1.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 84 14.952 0.502 -2.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 84 14.067 -0.705 -3.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 84 13.768 0.932 -4.092 1.00 0.00 H new ATOM 1348 N LEU A 85 7.041 -2.006 -2.421 1.00 0.00 N ATOM 1349 CA LEU A 85 6.342 -2.938 -1.491 1.00 0.00 C ATOM 1350 C LEU A 85 6.585 -4.384 -1.921 1.00 0.00 C ATOM 1351 O LEU A 85 6.800 -5.255 -1.104 1.00 0.00 O ATOM 1352 CB LEU A 85 4.860 -2.582 -1.615 1.00 0.00 C ATOM 1353 CG LEU A 85 4.636 -1.160 -1.097 1.00 0.00 C ATOM 1354 CD1 LEU A 85 3.142 -0.930 -0.865 1.00 0.00 C ATOM 1355 CD2 LEU A 85 5.392 -0.976 0.221 1.00 0.00 C ATOM 0 H LEU A 85 6.441 -1.331 -2.895 1.00 0.00 H new ATOM 0 HA LEU A 85 6.697 -2.846 -0.465 1.00 0.00 H new ATOM 0 HB2 LEU A 85 4.542 -2.657 -2.655 1.00 0.00 H new ATOM 0 HB3 LEU A 85 4.256 -3.288 -1.045 1.00 0.00 H new ATOM 0 HG LEU A 85 5.002 -0.443 -1.831 1.00 0.00 H new ATOM 0 HD11 LEU A 85 2.983 0.083 -0.496 1.00 0.00 H new ATOM 0 HD12 LEU A 85 2.603 -1.063 -1.803 1.00 0.00 H new ATOM 0 HD13 LEU A 85 2.773 -1.646 -0.130 1.00 0.00 H new ATOM 0 HD21 LEU A 85 5.234 0.036 0.593 1.00 0.00 H new ATOM 0 HD22 LEU A 85 5.024 -1.693 0.955 1.00 0.00 H new ATOM 0 HD23 LEU A 85 6.457 -1.140 0.056 1.00 0.00 H new ATOM 1367 N GLN A 86 6.580 -4.645 -3.193 1.00 0.00 N ATOM 1368 CA GLN A 86 6.846 -6.032 -3.656 1.00 0.00 C ATOM 1369 C GLN A 86 8.312 -6.375 -3.377 1.00 0.00 C ATOM 1370 O GLN A 86 8.656 -7.492 -3.041 1.00 0.00 O ATOM 1371 CB GLN A 86 6.570 -6.012 -5.160 1.00 0.00 C ATOM 1372 CG GLN A 86 7.081 -7.307 -5.794 1.00 0.00 C ATOM 1373 CD GLN A 86 6.564 -8.505 -4.995 1.00 0.00 C ATOM 1374 OE1 GLN A 86 5.554 -8.413 -4.326 1.00 0.00 O ATOM 1375 NE2 GLN A 86 7.219 -9.633 -5.037 1.00 0.00 N ATOM 0 H GLN A 86 6.404 -3.963 -3.931 1.00 0.00 H new ATOM 0 HA GLN A 86 6.230 -6.776 -3.151 1.00 0.00 H new ATOM 0 HB2 GLN A 86 5.501 -5.904 -5.342 1.00 0.00 H new ATOM 0 HB3 GLN A 86 7.060 -5.153 -5.618 1.00 0.00 H new ATOM 0 HG2 GLN A 86 6.746 -7.375 -6.829 1.00 0.00 H new ATOM 0 HG3 GLN A 86 8.171 -7.311 -5.811 1.00 0.00 H new ATOM 0 HE21 GLN A 86 8.067 -9.710 -5.599 1.00 0.00 H new ATOM 0 HE22 GLN A 86 6.883 -10.438 -4.508 1.00 0.00 H new ATOM 1384 N ASP A 87 9.177 -5.407 -3.519 1.00 0.00 N ATOM 1385 CA ASP A 87 10.629 -5.644 -3.275 1.00 0.00 C ATOM 1386 C ASP A 87 10.913 -5.884 -1.787 1.00 0.00 C ATOM 1387 O ASP A 87 11.684 -6.752 -1.432 1.00 0.00 O ATOM 1388 CB ASP A 87 11.320 -4.364 -3.748 1.00 0.00 C ATOM 1389 CG ASP A 87 12.651 -4.718 -4.413 1.00 0.00 C ATOM 1390 OD1 ASP A 87 12.959 -5.896 -4.490 1.00 0.00 O ATOM 1391 OD2 ASP A 87 13.341 -3.804 -4.835 1.00 0.00 O ATOM 0 H ASP A 87 8.938 -4.455 -3.796 1.00 0.00 H new ATOM 0 HA ASP A 87 10.985 -6.530 -3.800 1.00 0.00 H new ATOM 0 HB2 ASP A 87 10.680 -3.832 -4.452 1.00 0.00 H new ATOM 0 HB3 ASP A 87 11.490 -3.696 -2.903 1.00 0.00 H new