USER MOD reduce.3.24.130724 H: found=0, std=0, add=440, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 442 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 Single : A 25 LYS NZ :NH3+ 145:sc= -0.397 (180deg=-1.6!) USER MOD Single : A 26 THR OG1 : rot 61:sc= 0.152 USER MOD Single : A 27 GLN : amide:sc= -0.186 X(o=-0.19,f=-0.0051) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -1.61 X(o=-1.6,f=-1.4) USER MOD Single : A 44 SER OG : rot -90:sc= 0.647 USER MOD Single : A 58 MET CE :methyl -158:sc= -4.04! (180deg=-5.1!) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0.0792 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 73 ASN : amide:sc= 0 X(o=0,f=-0.008) USER MOD Single : A 74 ASN : amide:sc= -1.29 K(o=-1.3,f=-3.7!) USER MOD Single : A 75 THR OG1 : rot -59:sc= 1.16 USER MOD Single : A 80 TYR OH : rot 180:sc= 0 USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 86 MET CE :methyl -137:sc= 0 (180deg=-1.18) USER MOD Single : A 88 TYR OH : rot 180:sc= 0 USER MOD Single : A 89 SER OG : rot 73:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 350 N LYS A 25 -5.527 2.649 2.133 1.00 0.00 N ATOM 351 CA LYS A 25 -4.290 3.301 1.723 1.00 0.00 C ATOM 352 C LYS A 25 -3.957 4.462 2.655 1.00 0.00 C ATOM 353 O LYS A 25 -2.787 4.767 2.889 1.00 0.00 O ATOM 354 CB LYS A 25 -4.401 3.804 0.283 1.00 0.00 C ATOM 355 CG LYS A 25 -3.145 4.498 -0.218 1.00 0.00 C ATOM 356 CD LYS A 25 -3.115 5.961 0.197 1.00 0.00 C ATOM 357 CE LYS A 25 -2.584 6.846 -0.919 1.00 0.00 C ATOM 358 NZ LYS A 25 -3.285 6.595 -2.209 1.00 0.00 N ATOM 0 HA LYS A 25 -3.486 2.567 1.779 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.626 2.961 -0.371 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.241 4.495 0.212 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.265 3.989 0.175 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.096 4.426 -1.305 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.120 6.283 0.471 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.490 6.076 1.083 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.702 7.893 -0.639 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.516 6.669 -1.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.375 7.488 -2.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.739 5.914 -2.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.232 6.208 -2.020 1.00 0.00 H new ATOM 372 N THR A 26 -4.994 5.113 3.179 1.00 0.00 N ATOM 373 CA THR A 26 -4.805 6.243 4.080 1.00 0.00 C ATOM 374 C THR A 26 -3.957 5.848 5.283 1.00 0.00 C ATOM 375 O THR A 26 -3.266 6.680 5.864 1.00 0.00 O ATOM 376 CB THR A 26 -6.149 6.819 4.528 1.00 0.00 C ATOM 377 OG1 THR A 26 -7.219 5.988 4.116 1.00 0.00 O ATOM 378 CG2 THR A 26 -6.404 8.206 3.973 1.00 0.00 C ATOM 0 H THR A 26 -5.969 4.877 2.995 1.00 0.00 H new ATOM 0 HA THR A 26 -4.271 7.020 3.532 1.00 0.00 H new ATOM 0 HB THR A 26 -6.097 6.874 5.615 1.00 0.00 H new ATOM 0 HG1 THR A 26 -7.120 5.101 4.522 1.00 0.00 H new ATOM 0 HG21 THR A 26 -7.372 8.566 4.323 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.621 8.883 4.313 1.00 0.00 H new ATOM 0 HG23 THR A 26 -6.404 8.168 2.884 1.00 0.00 H new ATOM 386 N GLN A 27 -3.984 4.567 5.633 1.00 0.00 N ATOM 387 CA GLN A 27 -3.179 4.081 6.745 1.00 0.00 C ATOM 388 C GLN A 27 -1.699 4.277 6.425 1.00 0.00 C ATOM 389 O GLN A 27 -0.858 4.365 7.319 1.00 0.00 O ATOM 390 CB GLN A 27 -3.470 2.603 7.012 1.00 0.00 C ATOM 391 CG GLN A 27 -4.561 2.376 8.046 1.00 0.00 C ATOM 392 CD GLN A 27 -4.266 1.200 8.956 1.00 0.00 C ATOM 393 OE1 GLN A 27 -4.483 1.265 10.166 1.00 0.00 O ATOM 394 NE2 GLN A 27 -3.767 0.113 8.376 1.00 0.00 N ATOM 0 H GLN A 27 -4.547 3.855 5.169 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.433 4.647 7.641 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.761 2.124 6.077 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.555 2.116 7.348 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.678 3.277 8.649 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.510 2.208 7.537 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.603 0.102 7.369 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.549 -0.710 8.938 1.00 0.00 H new ATOM 403 N LEU A 28 -1.399 4.353 5.127 1.00 0.00 N ATOM 404 CA LEU A 28 -0.036 4.549 4.649 1.00 0.00 C ATOM 405 C LEU A 28 0.309 6.026 4.550 1.00 0.00 C ATOM 406 O LEU A 28 1.466 6.407 4.371 1.00 0.00 O ATOM 407 CB LEU A 28 0.122 3.882 3.285 1.00 0.00 C ATOM 408 CG LEU A 28 1.523 3.944 2.662 1.00 0.00 C ATOM 409 CD1 LEU A 28 1.715 5.250 1.903 1.00 0.00 C ATOM 410 CD2 LEU A 28 2.600 3.775 3.726 1.00 0.00 C ATOM 0 H LEU A 28 -2.093 4.280 4.383 1.00 0.00 H new ATOM 0 HA LEU A 28 0.650 4.095 5.364 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.165 2.835 3.380 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.582 4.344 2.593 1.00 0.00 H new ATOM 0 HG LEU A 28 1.616 3.120 1.955 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.714 5.275 1.469 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.972 5.322 1.109 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.596 6.090 2.588 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.584 3.823 3.259 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.510 4.572 4.465 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.478 2.810 4.217 1.00 0.00 H new ATOM 422 N ILE A 29 -0.714 6.839 4.672 1.00 0.00 N ATOM 423 CA ILE A 29 -0.576 8.294 4.604 1.00 0.00 C ATOM 424 C ILE A 29 0.250 8.837 5.747 1.00 0.00 C ATOM 425 O ILE A 29 0.712 9.979 5.733 1.00 0.00 O ATOM 426 CB ILE A 29 -1.950 8.978 4.606 1.00 0.00 C ATOM 427 CG1 ILE A 29 -2.738 8.589 3.361 1.00 0.00 C ATOM 428 CG2 ILE A 29 -1.816 10.493 4.719 1.00 0.00 C ATOM 429 CD1 ILE A 29 -2.313 9.305 2.106 1.00 0.00 C ATOM 0 H ILE A 29 -1.671 6.520 4.822 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.061 8.514 3.669 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.499 8.634 5.482 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.638 7.515 3.204 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.795 8.788 3.538 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.807 10.947 4.718 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.303 10.745 5.647 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.242 10.872 3.873 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.926 8.968 1.270 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.440 10.379 2.239 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.265 9.087 1.900 1.00 0.00 H new ATOM 441 N GLU A 30 0.423 7.995 6.716 1.00 0.00 N ATOM 442 CA GLU A 30 1.196 8.318 7.909 1.00 0.00 C ATOM 443 C GLU A 30 2.692 8.247 7.645 1.00 0.00 C ATOM 444 O GLU A 30 3.509 8.453 8.542 1.00 0.00 O ATOM 445 CB GLU A 30 0.812 7.402 9.074 1.00 0.00 C ATOM 446 CG GLU A 30 -0.587 7.657 9.611 1.00 0.00 C ATOM 447 CD GLU A 30 -0.711 7.332 11.087 1.00 0.00 C ATOM 448 OE1 GLU A 30 -0.672 6.134 11.438 1.00 0.00 O ATOM 449 OE2 GLU A 30 -0.849 8.278 11.893 1.00 0.00 O ATOM 0 H GLU A 30 0.035 7.052 6.717 1.00 0.00 H new ATOM 0 HA GLU A 30 0.956 9.345 8.183 1.00 0.00 H new ATOM 0 HB2 GLU A 30 0.884 6.364 8.749 1.00 0.00 H new ATOM 0 HB3 GLU A 30 1.532 7.534 9.882 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -0.850 8.702 9.449 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.303 7.058 9.049 1.00 0.00 H new ATOM 456 N ALA A 31 3.032 7.957 6.408 1.00 0.00 N ATOM 457 CA ALA A 31 4.424 7.852 5.991 1.00 0.00 C ATOM 458 C ALA A 31 4.930 9.179 5.434 1.00 0.00 C ATOM 459 O ALA A 31 6.064 9.582 5.693 1.00 0.00 O ATOM 460 CB ALA A 31 4.584 6.749 4.957 1.00 0.00 C ATOM 0 H ALA A 31 2.358 7.787 5.661 1.00 0.00 H new ATOM 0 HA ALA A 31 5.022 7.602 6.867 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.629 6.682 4.655 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.269 5.798 5.387 1.00 0.00 H new ATOM 0 HB3 ALA A 31 3.968 6.974 4.086 1.00 0.00 H new ATOM 466 N PHE A 32 4.079 9.855 4.668 1.00 0.00 N ATOM 467 CA PHE A 32 4.438 11.137 4.071 1.00 0.00 C ATOM 468 C PHE A 32 4.812 12.154 5.146 1.00 0.00 C ATOM 469 O PHE A 32 5.626 13.048 4.911 1.00 0.00 O ATOM 470 CB PHE A 32 3.279 11.673 3.229 1.00 0.00 C ATOM 471 CG PHE A 32 2.937 10.800 2.056 1.00 0.00 C ATOM 472 CD1 PHE A 32 3.834 10.634 1.014 1.00 0.00 C ATOM 473 CD2 PHE A 32 1.718 10.146 1.996 1.00 0.00 C ATOM 474 CE1 PHE A 32 3.521 9.831 -0.067 1.00 0.00 C ATOM 475 CE2 PHE A 32 1.399 9.341 0.917 1.00 0.00 C ATOM 476 CZ PHE A 32 2.302 9.184 -0.115 1.00 0.00 C ATOM 0 H PHE A 32 3.136 9.536 4.446 1.00 0.00 H new ATOM 0 HA PHE A 32 5.304 10.979 3.428 1.00 0.00 H new ATOM 0 HB2 PHE A 32 2.398 11.778 3.863 1.00 0.00 H new ATOM 0 HB3 PHE A 32 3.533 12.670 2.868 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.789 11.138 1.046 1.00 0.00 H new ATOM 0 HD2 PHE A 32 1.008 10.266 2.801 1.00 0.00 H new ATOM 0 HE1 PHE A 32 4.229 9.710 -0.873 1.00 0.00 H new ATOM 0 HE2 PHE A 32 0.445 8.836 0.882 1.00 0.00 H new ATOM 0 HZ PHE A 32 2.056 8.556 -0.959 1.00 0.00 H new ATOM 486 N TYR A 33 4.215 12.011 6.325 1.00 0.00 N ATOM 487 CA TYR A 33 4.487 12.920 7.434 1.00 0.00 C ATOM 488 C TYR A 33 5.510 12.319 8.394 1.00 0.00 C ATOM 489 O TYR A 33 5.506 12.621 9.587 1.00 0.00 O ATOM 490 CB TYR A 33 3.194 13.243 8.182 1.00 0.00 C ATOM 491 CG TYR A 33 2.110 13.820 7.300 1.00 0.00 C ATOM 492 CD1 TYR A 33 1.426 13.020 6.394 1.00 0.00 C ATOM 493 CD2 TYR A 33 1.773 15.167 7.371 1.00 0.00 C ATOM 494 CE1 TYR A 33 0.436 13.545 5.585 1.00 0.00 C ATOM 495 CE2 TYR A 33 0.783 15.698 6.566 1.00 0.00 C ATOM 496 CZ TYR A 33 0.119 14.884 5.675 1.00 0.00 C ATOM 497 OH TYR A 33 -0.867 15.409 4.872 1.00 0.00 O ATOM 0 H TYR A 33 3.541 11.276 6.537 1.00 0.00 H new ATOM 0 HA TYR A 33 4.901 13.841 7.024 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.821 12.334 8.654 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.414 13.950 8.982 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.672 11.971 6.320 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.293 15.809 8.067 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.087 12.910 4.886 1.00 0.00 H new ATOM 0 HE2 TYR A 33 0.531 16.746 6.635 1.00 0.00 H new ATOM 0 HH TYR A 33 -0.968 16.365 5.060 1.00 0.00 H new ATOM 507 N ASN A 34 6.384 11.467 7.867 1.00 0.00 N ATOM 508 CA ASN A 34 7.413 10.825 8.677 1.00 0.00 C ATOM 509 C ASN A 34 8.289 9.918 7.819 1.00 0.00 C ATOM 510 O ASN A 34 8.650 8.815 8.230 1.00 0.00 O ATOM 511 CB ASN A 34 6.772 10.023 9.813 1.00 0.00 C ATOM 512 CG ASN A 34 6.808 10.768 11.133 1.00 0.00 C ATOM 513 OD1 ASN A 34 5.794 10.883 11.822 1.00 0.00 O ATOM 514 ND2 ASN A 34 7.981 11.277 11.492 1.00 0.00 N ATOM 0 H ASN A 34 6.400 11.205 6.881 1.00 0.00 H new ATOM 0 HA ASN A 34 8.043 11.603 9.108 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.738 9.794 9.555 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.292 9.071 9.921 1.00 0.00 H new ATOM 0 HD21 ASN A 34 8.068 11.788 12.371 1.00 0.00 H new ATOM 0 HD22 ASN A 34 8.795 11.157 10.889 1.00 0.00 H new ATOM 612 N PHE A 42 15.597 6.596 -2.601 1.00 0.00 N ATOM 613 CA PHE A 42 15.775 5.158 -2.434 1.00 0.00 C ATOM 614 C PHE A 42 15.897 4.791 -0.959 1.00 0.00 C ATOM 615 O PHE A 42 16.762 5.308 -0.250 1.00 0.00 O ATOM 616 CB PHE A 42 17.015 4.685 -3.199 1.00 0.00 C ATOM 617 CG PHE A 42 16.691 3.915 -4.447 1.00 0.00 C ATOM 618 CD1 PHE A 42 16.326 4.576 -5.609 1.00 0.00 C ATOM 619 CD2 PHE A 42 16.755 2.531 -4.459 1.00 0.00 C ATOM 620 CE1 PHE A 42 16.028 3.870 -6.760 1.00 0.00 C ATOM 621 CE2 PHE A 42 16.457 1.820 -5.607 1.00 0.00 C ATOM 622 CZ PHE A 42 16.094 2.490 -6.757 1.00 0.00 C ATOM 0 HA PHE A 42 14.895 4.658 -2.839 1.00 0.00 H new ATOM 0 HB2 PHE A 42 17.622 5.551 -3.463 1.00 0.00 H new ATOM 0 HB3 PHE A 42 17.621 4.060 -2.543 1.00 0.00 H new ATOM 0 HD1 PHE A 42 16.274 5.655 -5.616 1.00 0.00 H new ATOM 0 HD2 PHE A 42 17.041 2.002 -3.562 1.00 0.00 H new ATOM 0 HE1 PHE A 42 15.744 4.396 -7.659 1.00 0.00 H new ATOM 0 HE2 PHE A 42 16.508 0.741 -5.603 1.00 0.00 H new ATOM 0 HZ PHE A 42 15.862 1.936 -7.654 1.00 0.00 H new ATOM 632 N VAL A 43 15.029 3.894 -0.504 1.00 0.00 N ATOM 633 CA VAL A 43 15.040 3.455 0.886 1.00 0.00 C ATOM 634 C VAL A 43 15.255 1.947 0.982 1.00 0.00 C ATOM 635 O VAL A 43 14.656 1.177 0.231 1.00 0.00 O ATOM 636 CB VAL A 43 13.727 3.826 1.605 1.00 0.00 C ATOM 637 CG1 VAL A 43 12.535 3.160 0.928 1.00 0.00 C ATOM 638 CG2 VAL A 43 13.796 3.448 3.079 1.00 0.00 C ATOM 0 H VAL A 43 14.308 3.457 -1.078 1.00 0.00 H new ATOM 0 HA VAL A 43 15.867 3.969 1.375 1.00 0.00 H new ATOM 0 HB VAL A 43 13.593 4.906 1.538 1.00 0.00 H new ATOM 0 HG11 VAL A 43 11.619 3.435 1.451 1.00 0.00 H new ATOM 0 HG12 VAL A 43 12.474 3.491 -0.109 1.00 0.00 H new ATOM 0 HG13 VAL A 43 12.658 2.077 0.957 1.00 0.00 H new ATOM 0 HG21 VAL A 43 12.860 3.718 3.568 1.00 0.00 H new ATOM 0 HG22 VAL A 43 13.957 2.374 3.172 1.00 0.00 H new ATOM 0 HG23 VAL A 43 14.620 3.981 3.553 1.00 0.00 H new ATOM 648 N SER A 44 16.113 1.535 1.906 1.00 0.00 N ATOM 649 CA SER A 44 16.405 0.120 2.098 1.00 0.00 C ATOM 650 C SER A 44 15.432 -0.505 3.091 1.00 0.00 C ATOM 651 O SER A 44 15.009 0.138 4.051 1.00 0.00 O ATOM 652 CB SER A 44 17.842 -0.063 2.590 1.00 0.00 C ATOM 653 OG SER A 44 18.709 0.889 2.000 1.00 0.00 O ATOM 0 H SER A 44 16.619 2.160 2.534 1.00 0.00 H new ATOM 0 HA SER A 44 16.290 -0.383 1.138 1.00 0.00 H new ATOM 0 HB2 SER A 44 17.873 0.036 3.675 1.00 0.00 H new ATOM 0 HB3 SER A 44 18.186 -1.069 2.351 1.00 0.00 H new ATOM 0 HG SER A 44 19.070 0.528 1.163 1.00 0.00 H new ATOM 659 N VAL A 45 15.083 -1.767 2.854 1.00 0.00 N ATOM 660 CA VAL A 45 14.162 -2.486 3.728 1.00 0.00 C ATOM 661 C VAL A 45 14.600 -2.393 5.186 1.00 0.00 C ATOM 662 O VAL A 45 13.837 -1.955 6.047 1.00 0.00 O ATOM 663 CB VAL A 45 14.061 -3.971 3.329 1.00 0.00 C ATOM 664 CG1 VAL A 45 13.138 -4.729 4.269 1.00 0.00 C ATOM 665 CG2 VAL A 45 13.590 -4.106 1.888 1.00 0.00 C ATOM 0 H VAL A 45 15.425 -2.313 2.063 1.00 0.00 H new ATOM 0 HA VAL A 45 13.185 -2.016 3.616 1.00 0.00 H new ATOM 0 HB VAL A 45 15.055 -4.410 3.410 1.00 0.00 H new ATOM 0 HG11 VAL A 45 13.086 -5.774 3.963 1.00 0.00 H new ATOM 0 HG12 VAL A 45 13.524 -4.667 5.286 1.00 0.00 H new ATOM 0 HG13 VAL A 45 12.141 -4.290 4.232 1.00 0.00 H new ATOM 0 HG21 VAL A 45 13.525 -5.162 1.624 1.00 0.00 H new ATOM 0 HG22 VAL A 45 12.609 -3.644 1.781 1.00 0.00 H new ATOM 0 HG23 VAL A 45 14.299 -3.609 1.225 1.00 0.00 H new ATOM 675 N GLU A 46 15.836 -2.806 5.454 1.00 0.00 N ATOM 676 CA GLU A 46 16.381 -2.771 6.807 1.00 0.00 C ATOM 677 C GLU A 46 16.126 -1.416 7.461 1.00 0.00 C ATOM 678 O GLU A 46 15.950 -1.325 8.676 1.00 0.00 O ATOM 679 CB GLU A 46 17.880 -3.067 6.778 1.00 0.00 C ATOM 680 CG GLU A 46 18.246 -4.273 5.926 1.00 0.00 C ATOM 681 CD GLU A 46 19.641 -4.789 6.214 1.00 0.00 C ATOM 682 OE1 GLU A 46 20.026 -4.829 7.402 1.00 0.00 O ATOM 683 OE2 GLU A 46 20.351 -5.152 5.253 1.00 0.00 O ATOM 0 H GLU A 46 16.479 -3.169 4.751 1.00 0.00 H new ATOM 0 HA GLU A 46 15.878 -3.536 7.398 1.00 0.00 H new ATOM 0 HB2 GLU A 46 18.408 -2.192 6.399 1.00 0.00 H new ATOM 0 HB3 GLU A 46 18.229 -3.233 7.797 1.00 0.00 H new ATOM 0 HG2 GLU A 46 17.524 -5.070 6.103 1.00 0.00 H new ATOM 0 HG3 GLU A 46 18.173 -4.004 4.872 1.00 0.00 H new ATOM 690 N GLU A 47 16.095 -0.368 6.644 1.00 0.00 N ATOM 691 CA GLU A 47 15.847 0.980 7.136 1.00 0.00 C ATOM 692 C GLU A 47 14.350 1.256 7.198 1.00 0.00 C ATOM 693 O GLU A 47 13.881 2.025 8.040 1.00 0.00 O ATOM 694 CB GLU A 47 16.532 2.010 6.235 1.00 0.00 C ATOM 695 CG GLU A 47 16.851 3.318 6.939 1.00 0.00 C ATOM 696 CD GLU A 47 17.246 4.419 5.973 1.00 0.00 C ATOM 697 OE1 GLU A 47 16.377 4.861 5.192 1.00 0.00 O ATOM 698 OE2 GLU A 47 18.422 4.838 5.998 1.00 0.00 O ATOM 0 H GLU A 47 16.239 -0.428 5.636 1.00 0.00 H new ATOM 0 HA GLU A 47 16.261 1.061 8.141 1.00 0.00 H new ATOM 0 HB2 GLU A 47 17.456 1.582 5.845 1.00 0.00 H new ATOM 0 HB3 GLU A 47 15.890 2.215 5.379 1.00 0.00 H new ATOM 0 HG2 GLU A 47 15.982 3.638 7.514 1.00 0.00 H new ATOM 0 HG3 GLU A 47 17.661 3.156 7.650 1.00 0.00 H new ATOM 705 N PHE A 48 13.604 0.620 6.301 1.00 0.00 N ATOM 706 CA PHE A 48 12.158 0.784 6.243 1.00 0.00 C ATOM 707 C PHE A 48 11.495 0.194 7.484 1.00 0.00 C ATOM 708 O PHE A 48 10.549 0.764 8.026 1.00 0.00 O ATOM 709 CB PHE A 48 11.606 0.111 4.984 1.00 0.00 C ATOM 710 CG PHE A 48 10.593 0.937 4.244 1.00 0.00 C ATOM 711 CD1 PHE A 48 9.676 1.720 4.929 1.00 0.00 C ATOM 712 CD2 PHE A 48 10.557 0.927 2.859 1.00 0.00 C ATOM 713 CE1 PHE A 48 8.745 2.479 4.245 1.00 0.00 C ATOM 714 CE2 PHE A 48 9.627 1.682 2.170 1.00 0.00 C ATOM 715 CZ PHE A 48 8.721 2.459 2.864 1.00 0.00 C ATOM 0 H PHE A 48 13.981 -0.018 5.600 1.00 0.00 H new ATOM 0 HA PHE A 48 11.934 1.850 6.208 1.00 0.00 H new ATOM 0 HB2 PHE A 48 12.434 -0.116 4.313 1.00 0.00 H new ATOM 0 HB3 PHE A 48 11.151 -0.840 5.262 1.00 0.00 H new ATOM 0 HD1 PHE A 48 9.689 1.737 6.009 1.00 0.00 H new ATOM 0 HD2 PHE A 48 11.264 0.322 2.311 1.00 0.00 H new ATOM 0 HE1 PHE A 48 8.037 3.087 4.789 1.00 0.00 H new ATOM 0 HE2 PHE A 48 9.609 1.664 1.090 1.00 0.00 H new ATOM 0 HZ PHE A 48 7.994 3.051 2.328 1.00 0.00 H new ATOM 725 N ARG A 49 11.997 -0.955 7.926 1.00 0.00 N ATOM 726 CA ARG A 49 11.456 -1.627 9.103 1.00 0.00 C ATOM 727 C ARG A 49 11.484 -0.705 10.317 1.00 0.00 C ATOM 728 O ARG A 49 10.475 -0.535 11.003 1.00 0.00 O ATOM 729 CB ARG A 49 12.245 -2.903 9.398 1.00 0.00 C ATOM 730 CG ARG A 49 12.286 -3.876 8.231 1.00 0.00 C ATOM 731 CD ARG A 49 12.774 -5.248 8.666 1.00 0.00 C ATOM 732 NE ARG A 49 12.509 -6.270 7.656 1.00 0.00 N ATOM 733 CZ ARG A 49 12.913 -7.536 7.757 1.00 0.00 C ATOM 734 NH1 ARG A 49 13.598 -7.937 8.820 1.00 0.00 N ATOM 735 NH2 ARG A 49 12.628 -8.400 6.794 1.00 0.00 N ATOM 0 H ARG A 49 12.779 -1.441 7.486 1.00 0.00 H new ATOM 0 HA ARG A 49 10.419 -1.891 8.894 1.00 0.00 H new ATOM 0 HB2 ARG A 49 13.265 -2.634 9.672 1.00 0.00 H new ATOM 0 HB3 ARG A 49 11.804 -3.402 10.261 1.00 0.00 H new ATOM 0 HG2 ARG A 49 11.291 -3.964 7.794 1.00 0.00 H new ATOM 0 HG3 ARG A 49 12.942 -3.485 7.453 1.00 0.00 H new ATOM 0 HD2 ARG A 49 13.845 -5.205 8.866 1.00 0.00 H new ATOM 0 HD3 ARG A 49 12.286 -5.527 9.600 1.00 0.00 H new ATOM 0 HE ARG A 49 11.984 -5.999 6.825 1.00 0.00 H new ATOM 0 HH11 ARG A 49 13.818 -7.275 9.565 1.00 0.00 H new ATOM 0 HH12 ARG A 49 13.905 -8.907 8.893 1.00 0.00 H new ATOM 0 HH21 ARG A 49 12.100 -8.096 5.976 1.00 0.00 H new ATOM 0 HH22 ARG A 49 12.937 -9.369 6.870 1.00 0.00 H new ATOM 749 N GLY A 50 12.643 -0.109 10.576 1.00 0.00 N ATOM 750 CA GLY A 50 12.779 0.791 11.707 1.00 0.00 C ATOM 751 C GLY A 50 11.771 1.924 11.666 1.00 0.00 C ATOM 752 O GLY A 50 11.415 2.486 12.703 1.00 0.00 O ATOM 0 H GLY A 50 13.491 -0.233 10.023 1.00 0.00 H new ATOM 0 HA2 GLY A 50 12.653 0.229 12.633 1.00 0.00 H new ATOM 0 HA3 GLY A 50 13.787 1.205 11.720 1.00 0.00 H new ATOM 756 N ILE A 51 11.308 2.257 10.465 1.00 0.00 N ATOM 757 CA ILE A 51 10.335 3.326 10.290 1.00 0.00 C ATOM 758 C ILE A 51 8.914 2.806 10.482 1.00 0.00 C ATOM 759 O ILE A 51 8.094 3.442 11.143 1.00 0.00 O ATOM 760 CB ILE A 51 10.452 3.968 8.893 1.00 0.00 C ATOM 761 CG1 ILE A 51 11.902 4.371 8.615 1.00 0.00 C ATOM 762 CG2 ILE A 51 9.531 5.174 8.781 1.00 0.00 C ATOM 763 CD1 ILE A 51 12.191 4.615 7.150 1.00 0.00 C ATOM 0 H ILE A 51 11.592 1.800 9.598 1.00 0.00 H new ATOM 0 HA ILE A 51 10.550 4.081 11.046 1.00 0.00 H new ATOM 0 HB ILE A 51 10.147 3.235 8.147 1.00 0.00 H new ATOM 0 HG12 ILE A 51 12.134 5.275 9.178 1.00 0.00 H new ATOM 0 HG13 ILE A 51 12.565 3.588 8.982 1.00 0.00 H new ATOM 0 HG21 ILE A 51 9.627 5.614 7.788 1.00 0.00 H new ATOM 0 HG22 ILE A 51 8.499 4.860 8.941 1.00 0.00 H new ATOM 0 HG23 ILE A 51 9.806 5.913 9.534 1.00 0.00 H new ATOM 0 HD11 ILE A 51 13.237 4.897 7.027 1.00 0.00 H new ATOM 0 HD12 ILE A 51 11.991 3.706 6.583 1.00 0.00 H new ATOM 0 HD13 ILE A 51 11.553 5.419 6.782 1.00 0.00 H new ATOM 775 N ILE A 52 8.630 1.645 9.901 1.00 0.00 N ATOM 776 CA ILE A 52 7.309 1.037 10.007 1.00 0.00 C ATOM 777 C ILE A 52 7.062 0.498 11.414 1.00 0.00 C ATOM 778 O ILE A 52 5.915 0.388 11.852 1.00 0.00 O ATOM 779 CB ILE A 52 7.137 -0.107 8.989 1.00 0.00 C ATOM 780 CG1 ILE A 52 7.366 0.410 7.567 1.00 0.00 C ATOM 781 CG2 ILE A 52 5.754 -0.733 9.113 1.00 0.00 C ATOM 782 CD1 ILE A 52 6.308 1.388 7.104 1.00 0.00 C ATOM 0 H ILE A 52 9.299 1.106 9.351 1.00 0.00 H new ATOM 0 HA ILE A 52 6.580 1.818 9.790 1.00 0.00 H new ATOM 0 HB ILE A 52 7.880 -0.875 9.204 1.00 0.00 H new ATOM 0 HG12 ILE A 52 8.342 0.892 7.517 1.00 0.00 H new ATOM 0 HG13 ILE A 52 7.393 -0.436 6.881 1.00 0.00 H new ATOM 0 HG21 ILE A 52 5.653 -1.539 8.386 1.00 0.00 H new ATOM 0 HG22 ILE A 52 5.625 -1.134 10.118 1.00 0.00 H new ATOM 0 HG23 ILE A 52 4.993 0.025 8.924 1.00 0.00 H new ATOM 0 HD11 ILE A 52 6.533 1.713 6.088 1.00 0.00 H new ATOM 0 HD12 ILE A 52 5.332 0.903 7.122 1.00 0.00 H new ATOM 0 HD13 ILE A 52 6.296 2.253 7.768 1.00 0.00 H new ATOM 794 N ARG A 53 8.138 0.159 12.118 1.00 0.00 N ATOM 795 CA ARG A 53 8.031 -0.372 13.473 1.00 0.00 C ATOM 796 C ARG A 53 7.186 0.541 14.356 1.00 0.00 C ATOM 797 O ARG A 53 6.159 0.123 14.894 1.00 0.00 O ATOM 798 CB ARG A 53 9.423 -0.544 14.085 1.00 0.00 C ATOM 799 CG ARG A 53 10.116 -1.830 13.667 1.00 0.00 C ATOM 800 CD ARG A 53 9.594 -3.025 14.451 1.00 0.00 C ATOM 801 NE ARG A 53 8.306 -3.493 13.943 1.00 0.00 N ATOM 802 CZ ARG A 53 8.144 -4.073 12.756 1.00 0.00 C ATOM 803 NH1 ARG A 53 9.184 -4.258 11.953 1.00 0.00 N ATOM 804 NH2 ARG A 53 6.938 -4.467 12.371 1.00 0.00 N ATOM 0 H ARG A 53 9.094 0.243 11.773 1.00 0.00 H new ATOM 0 HA ARG A 53 7.540 -1.344 13.416 1.00 0.00 H new ATOM 0 HB2 ARG A 53 10.045 0.304 13.797 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.338 -0.523 15.172 1.00 0.00 H new ATOM 0 HG2 ARG A 53 9.962 -1.998 12.601 1.00 0.00 H new ATOM 0 HG3 ARG A 53 11.190 -1.733 13.823 1.00 0.00 H new ATOM 0 HD2 ARG A 53 10.320 -3.837 14.401 1.00 0.00 H new ATOM 0 HD3 ARG A 53 9.492 -2.753 15.502 1.00 0.00 H new ATOM 0 HE ARG A 53 7.483 -3.368 14.533 1.00 0.00 H new ATOM 0 HH11 ARG A 53 10.113 -3.955 12.244 1.00 0.00 H new ATOM 0 HH12 ARG A 53 9.054 -4.703 11.044 1.00 0.00 H new ATOM 0 HH21 ARG A 53 6.135 -4.326 12.984 1.00 0.00 H new ATOM 0 HH22 ARG A 53 6.813 -4.912 11.462 1.00 0.00 H new ATOM 818 N ASP A 54 7.621 1.787 14.500 1.00 0.00 N ATOM 819 CA ASP A 54 6.903 2.760 15.317 1.00 0.00 C ATOM 820 C ASP A 54 6.288 3.863 14.457 1.00 0.00 C ATOM 821 O ASP A 54 5.887 4.908 14.971 1.00 0.00 O ATOM 822 CB ASP A 54 7.844 3.374 16.355 1.00 0.00 C ATOM 823 CG ASP A 54 7.113 4.264 17.341 1.00 0.00 C ATOM 824 OD1 ASP A 54 6.608 3.736 18.354 1.00 0.00 O ATOM 825 OD2 ASP A 54 7.048 5.488 17.102 1.00 0.00 O ATOM 0 H ASP A 54 8.468 2.148 14.062 1.00 0.00 H new ATOM 0 HA ASP A 54 6.094 2.236 15.827 1.00 0.00 H new ATOM 0 HB2 ASP A 54 8.353 2.577 16.897 1.00 0.00 H new ATOM 0 HB3 ASP A 54 8.613 3.955 15.846 1.00 0.00 H new ATOM 830 N GLY A 55 6.217 3.631 13.148 1.00 0.00 N ATOM 831 CA GLY A 55 5.651 4.622 12.252 1.00 0.00 C ATOM 832 C GLY A 55 4.205 4.335 11.902 1.00 0.00 C ATOM 833 O GLY A 55 3.289 4.846 12.546 1.00 0.00 O ATOM 0 H GLY A 55 6.541 2.777 12.694 1.00 0.00 H new ATOM 0 HA2 GLY A 55 5.720 5.606 12.715 1.00 0.00 H new ATOM 0 HA3 GLY A 55 6.242 4.658 11.337 1.00 0.00 H new ATOM 837 N LEU A 56 3.998 3.517 10.873 1.00 0.00 N ATOM 838 CA LEU A 56 2.653 3.167 10.434 1.00 0.00 C ATOM 839 C LEU A 56 2.295 1.742 10.847 1.00 0.00 C ATOM 840 O LEU A 56 3.158 0.864 10.889 1.00 0.00 O ATOM 841 CB LEU A 56 2.537 3.311 8.916 1.00 0.00 C ATOM 842 CG LEU A 56 2.960 4.671 8.359 1.00 0.00 C ATOM 843 CD1 LEU A 56 4.475 4.766 8.273 1.00 0.00 C ATOM 844 CD2 LEU A 56 2.330 4.907 6.995 1.00 0.00 C ATOM 0 H LEU A 56 4.745 3.085 10.329 1.00 0.00 H new ATOM 0 HA LEU A 56 1.954 3.851 10.915 1.00 0.00 H new ATOM 0 HB2 LEU A 56 3.145 2.538 8.446 1.00 0.00 H new ATOM 0 HB3 LEU A 56 1.503 3.123 8.627 1.00 0.00 H new ATOM 0 HG LEU A 56 2.607 5.446 9.039 1.00 0.00 H new ATOM 0 HD11 LEU A 56 4.756 5.741 7.874 1.00 0.00 H new ATOM 0 HD12 LEU A 56 4.904 4.643 9.267 1.00 0.00 H new ATOM 0 HD13 LEU A 56 4.852 3.983 7.615 1.00 0.00 H new ATOM 0 HD21 LEU A 56 2.642 5.879 6.614 1.00 0.00 H new ATOM 0 HD22 LEU A 56 2.652 4.127 6.306 1.00 0.00 H new ATOM 0 HD23 LEU A 56 1.244 4.884 7.087 1.00 0.00 H new ATOM 856 N PRO A 57 1.010 1.488 11.153 1.00 0.00 N ATOM 857 CA PRO A 57 0.543 0.160 11.557 1.00 0.00 C ATOM 858 C PRO A 57 0.486 -0.807 10.386 1.00 0.00 C ATOM 859 O PRO A 57 -0.496 -0.850 9.646 1.00 0.00 O ATOM 860 CB PRO A 57 -0.860 0.431 12.101 1.00 0.00 C ATOM 861 CG PRO A 57 -1.318 1.643 11.369 1.00 0.00 C ATOM 862 CD PRO A 57 -0.088 2.476 11.124 1.00 0.00 C ATOM 0 HA PRO A 57 1.210 -0.309 12.281 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -1.524 -0.414 11.923 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -0.842 0.601 13.177 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -1.798 1.372 10.429 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -2.053 2.196 11.954 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -0.138 2.993 10.165 1.00 0.00 H new ATOM 0 HD3 PRO A 57 0.039 3.240 11.891 1.00 0.00 H new ATOM 870 N MET A 58 1.552 -1.581 10.221 1.00 0.00 N ATOM 871 CA MET A 58 1.635 -2.550 9.138 1.00 0.00 C ATOM 872 C MET A 58 2.067 -3.914 9.664 1.00 0.00 C ATOM 873 O MET A 58 2.919 -4.010 10.548 1.00 0.00 O ATOM 874 CB MET A 58 2.618 -2.062 8.072 1.00 0.00 C ATOM 875 CG MET A 58 2.117 -2.238 6.648 1.00 0.00 C ATOM 876 SD MET A 58 3.005 -1.201 5.468 1.00 0.00 S ATOM 877 CE MET A 58 3.354 -2.381 4.165 1.00 0.00 C ATOM 0 H MET A 58 2.373 -1.555 10.826 1.00 0.00 H new ATOM 0 HA MET A 58 0.646 -2.652 8.691 1.00 0.00 H new ATOM 0 HB2 MET A 58 2.832 -1.007 8.244 1.00 0.00 H new ATOM 0 HB3 MET A 58 3.559 -2.600 8.185 1.00 0.00 H new ATOM 0 HG2 MET A 58 2.220 -3.283 6.357 1.00 0.00 H new ATOM 0 HG3 MET A 58 1.054 -1.999 6.608 1.00 0.00 H new ATOM 0 HE1 MET A 58 4.199 -2.030 3.573 1.00 0.00 H new ATOM 0 HE2 MET A 58 3.597 -3.348 4.605 1.00 0.00 H new ATOM 0 HE3 MET A 58 2.479 -2.484 3.523 1.00 0.00 H new ATOM 887 N THR A 59 1.481 -4.968 9.108 1.00 0.00 N ATOM 888 CA THR A 59 1.813 -6.331 9.512 1.00 0.00 C ATOM 889 C THR A 59 2.958 -6.885 8.672 1.00 0.00 C ATOM 890 O THR A 59 3.063 -6.593 7.482 1.00 0.00 O ATOM 891 CB THR A 59 0.595 -7.246 9.380 1.00 0.00 C ATOM 892 OG1 THR A 59 -0.355 -6.700 8.478 1.00 0.00 O ATOM 893 CG2 THR A 59 -0.112 -7.496 10.695 1.00 0.00 C ATOM 0 H THR A 59 0.773 -4.906 8.376 1.00 0.00 H new ATOM 0 HA THR A 59 2.125 -6.299 10.556 1.00 0.00 H new ATOM 0 HB THR A 59 0.988 -8.193 9.010 1.00 0.00 H new ATOM 0 HG1 THR A 59 -1.124 -7.303 8.408 1.00 0.00 H new ATOM 0 HG21 THR A 59 -0.966 -8.152 10.530 1.00 0.00 H new ATOM 0 HG22 THR A 59 0.578 -7.967 11.395 1.00 0.00 H new ATOM 0 HG23 THR A 59 -0.457 -6.548 11.108 1.00 0.00 H new ATOM 901 N GLU A 60 3.811 -7.694 9.294 1.00 0.00 N ATOM 902 CA GLU A 60 4.947 -8.294 8.594 1.00 0.00 C ATOM 903 C GLU A 60 4.500 -8.891 7.266 1.00 0.00 C ATOM 904 O GLU A 60 4.996 -8.524 6.210 1.00 0.00 O ATOM 905 CB GLU A 60 5.600 -9.377 9.458 1.00 0.00 C ATOM 906 CG GLU A 60 4.609 -10.336 10.101 1.00 0.00 C ATOM 907 CD GLU A 60 5.159 -10.990 11.352 1.00 0.00 C ATOM 908 OE1 GLU A 60 6.072 -10.407 11.975 1.00 0.00 O ATOM 909 OE2 GLU A 60 4.678 -12.085 11.710 1.00 0.00 O ATOM 0 H GLU A 60 3.739 -7.950 10.279 1.00 0.00 H new ATOM 0 HA GLU A 60 5.679 -7.510 8.400 1.00 0.00 H new ATOM 0 HB2 GLU A 60 6.296 -9.948 8.843 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.187 -8.898 10.242 1.00 0.00 H new ATOM 0 HG2 GLU A 60 3.695 -9.796 10.349 1.00 0.00 H new ATOM 0 HG3 GLU A 60 4.337 -11.108 9.381 1.00 0.00 H new ATOM 916 N ALA A 61 3.542 -9.798 7.330 1.00 0.00 N ATOM 917 CA ALA A 61 3.007 -10.434 6.137 1.00 0.00 C ATOM 918 C ALA A 61 2.621 -9.394 5.090 1.00 0.00 C ATOM 919 O ALA A 61 2.577 -9.684 3.897 1.00 0.00 O ATOM 920 CB ALA A 61 1.807 -11.280 6.506 1.00 0.00 C ATOM 0 H ALA A 61 3.115 -10.113 8.201 1.00 0.00 H new ATOM 0 HA ALA A 61 3.779 -11.072 5.707 1.00 0.00 H new ATOM 0 HB1 ALA A 61 1.408 -11.756 5.610 1.00 0.00 H new ATOM 0 HB2 ALA A 61 2.108 -12.046 7.220 1.00 0.00 H new ATOM 0 HB3 ALA A 61 1.040 -10.648 6.954 1.00 0.00 H new ATOM 926 N GLU A 62 2.339 -8.180 5.550 1.00 0.00 N ATOM 927 CA GLU A 62 1.960 -7.094 4.661 1.00 0.00 C ATOM 928 C GLU A 62 3.206 -6.377 4.136 1.00 0.00 C ATOM 929 O GLU A 62 3.317 -6.110 2.940 1.00 0.00 O ATOM 930 CB GLU A 62 1.033 -6.124 5.404 1.00 0.00 C ATOM 931 CG GLU A 62 0.962 -4.735 4.800 1.00 0.00 C ATOM 932 CD GLU A 62 0.336 -4.726 3.419 1.00 0.00 C ATOM 933 OE1 GLU A 62 0.367 -5.779 2.748 1.00 0.00 O ATOM 934 OE2 GLU A 62 -0.183 -3.666 3.009 1.00 0.00 O ATOM 0 H GLU A 62 2.367 -7.925 6.537 1.00 0.00 H new ATOM 0 HA GLU A 62 1.423 -7.498 3.802 1.00 0.00 H new ATOM 0 HB2 GLU A 62 0.029 -6.548 5.428 1.00 0.00 H new ATOM 0 HB3 GLU A 62 1.369 -6.040 6.438 1.00 0.00 H new ATOM 0 HG2 GLU A 62 0.386 -4.086 5.459 1.00 0.00 H new ATOM 0 HG3 GLU A 62 1.967 -4.318 4.741 1.00 0.00 H new ATOM 941 N ILE A 63 4.143 -6.077 5.035 1.00 0.00 N ATOM 942 CA ILE A 63 5.383 -5.401 4.656 1.00 0.00 C ATOM 943 C ILE A 63 6.404 -6.392 4.119 1.00 0.00 C ATOM 944 O ILE A 63 7.007 -6.167 3.076 1.00 0.00 O ATOM 945 CB ILE A 63 6.032 -4.658 5.838 1.00 0.00 C ATOM 946 CG1 ILE A 63 4.976 -4.087 6.778 1.00 0.00 C ATOM 947 CG2 ILE A 63 6.945 -3.554 5.329 1.00 0.00 C ATOM 948 CD1 ILE A 63 4.944 -4.804 8.101 1.00 0.00 C ATOM 0 H ILE A 63 4.067 -6.291 6.029 1.00 0.00 H new ATOM 0 HA ILE A 63 5.104 -4.681 3.887 1.00 0.00 H new ATOM 0 HB ILE A 63 6.628 -5.375 6.402 1.00 0.00 H new ATOM 0 HG12 ILE A 63 5.175 -3.029 6.945 1.00 0.00 H new ATOM 0 HG13 ILE A 63 3.996 -4.156 6.306 1.00 0.00 H new ATOM 0 HG21 ILE A 63 7.397 -3.037 6.175 1.00 0.00 H new ATOM 0 HG22 ILE A 63 7.729 -3.987 4.708 1.00 0.00 H new ATOM 0 HG23 ILE A 63 6.365 -2.845 4.739 1.00 0.00 H new ATOM 0 HD11 ILE A 63 4.176 -4.362 8.736 1.00 0.00 H new ATOM 0 HD12 ILE A 63 4.717 -5.858 7.938 1.00 0.00 H new ATOM 0 HD13 ILE A 63 5.915 -4.713 8.588 1.00 0.00 H new ATOM 960 N THR A 64 6.591 -7.489 4.842 1.00 0.00 N ATOM 961 CA THR A 64 7.540 -8.519 4.441 1.00 0.00 C ATOM 962 C THR A 64 7.169 -9.071 3.077 1.00 0.00 C ATOM 963 O THR A 64 8.015 -9.202 2.194 1.00 0.00 O ATOM 964 CB THR A 64 7.553 -9.648 5.465 1.00 0.00 C ATOM 965 OG1 THR A 64 8.124 -9.216 6.688 1.00 0.00 O ATOM 966 CG2 THR A 64 8.313 -10.872 5.006 1.00 0.00 C ATOM 0 H THR A 64 6.096 -7.688 5.711 1.00 0.00 H new ATOM 0 HA THR A 64 8.534 -8.074 4.387 1.00 0.00 H new ATOM 0 HB THR A 64 6.507 -9.923 5.596 1.00 0.00 H new ATOM 0 HG1 THR A 64 8.120 -9.956 7.330 1.00 0.00 H new ATOM 0 HG21 THR A 64 8.280 -11.634 5.785 1.00 0.00 H new ATOM 0 HG22 THR A 64 7.858 -11.263 4.096 1.00 0.00 H new ATOM 0 HG23 THR A 64 9.350 -10.602 4.806 1.00 0.00 H new ATOM 974 N GLU A 65 5.890 -9.381 2.908 1.00 0.00 N ATOM 975 CA GLU A 65 5.410 -9.907 1.637 1.00 0.00 C ATOM 976 C GLU A 65 5.481 -8.838 0.569 1.00 0.00 C ATOM 977 O GLU A 65 5.440 -9.116 -0.630 1.00 0.00 O ATOM 978 CB GLU A 65 3.983 -10.435 1.763 1.00 0.00 C ATOM 979 CG GLU A 65 3.561 -11.335 0.613 1.00 0.00 C ATOM 980 CD GLU A 65 3.596 -12.805 0.981 1.00 0.00 C ATOM 981 OE1 GLU A 65 4.508 -13.208 1.732 1.00 0.00 O ATOM 982 OE2 GLU A 65 2.709 -13.554 0.518 1.00 0.00 O ATOM 0 H GLU A 65 5.173 -9.279 3.626 1.00 0.00 H new ATOM 0 HA GLU A 65 6.053 -10.739 1.350 1.00 0.00 H new ATOM 0 HB2 GLU A 65 3.891 -10.988 2.698 1.00 0.00 H new ATOM 0 HB3 GLU A 65 3.296 -9.591 1.823 1.00 0.00 H new ATOM 0 HG2 GLU A 65 2.553 -11.067 0.298 1.00 0.00 H new ATOM 0 HG3 GLU A 65 4.218 -11.162 -0.239 1.00 0.00 H new ATOM 989 N PHE A 66 5.613 -7.620 1.033 1.00 0.00 N ATOM 990 CA PHE A 66 5.722 -6.466 0.162 1.00 0.00 C ATOM 991 C PHE A 66 7.188 -6.085 -0.031 1.00 0.00 C ATOM 992 O PHE A 66 7.553 -5.455 -1.024 1.00 0.00 O ATOM 993 CB PHE A 66 4.944 -5.279 0.735 1.00 0.00 C ATOM 994 CG PHE A 66 3.492 -5.262 0.342 1.00 0.00 C ATOM 995 CD1 PHE A 66 2.761 -6.439 0.281 1.00 0.00 C ATOM 996 CD2 PHE A 66 2.861 -4.069 0.031 1.00 0.00 C ATOM 997 CE1 PHE A 66 1.427 -6.424 -0.079 1.00 0.00 C ATOM 998 CE2 PHE A 66 1.527 -4.049 -0.330 1.00 0.00 C ATOM 999 CZ PHE A 66 0.809 -5.228 -0.385 1.00 0.00 C ATOM 0 H PHE A 66 5.648 -7.396 2.027 1.00 0.00 H new ATOM 0 HA PHE A 66 5.293 -6.727 -0.805 1.00 0.00 H new ATOM 0 HB2 PHE A 66 5.017 -5.299 1.822 1.00 0.00 H new ATOM 0 HB3 PHE A 66 5.413 -4.353 0.401 1.00 0.00 H new ATOM 0 HD1 PHE A 66 3.240 -7.378 0.518 1.00 0.00 H new ATOM 0 HD2 PHE A 66 3.417 -3.144 0.071 1.00 0.00 H new ATOM 0 HE1 PHE A 66 0.868 -7.347 -0.121 1.00 0.00 H new ATOM 0 HE2 PHE A 66 1.046 -3.112 -0.569 1.00 0.00 H new ATOM 0 HZ PHE A 66 -0.234 -5.214 -0.667 1.00 0.00 H new ATOM 1009 N PHE A 67 8.022 -6.473 0.933 1.00 0.00 N ATOM 1010 CA PHE A 67 9.447 -6.176 0.882 1.00 0.00 C ATOM 1011 C PHE A 67 10.139 -7.027 -0.177 1.00 0.00 C ATOM 1012 O PHE A 67 10.997 -6.542 -0.916 1.00 0.00 O ATOM 1013 CB PHE A 67 10.084 -6.426 2.252 1.00 0.00 C ATOM 1014 CG PHE A 67 10.014 -5.253 3.193 1.00 0.00 C ATOM 1015 CD1 PHE A 67 10.138 -3.951 2.727 1.00 0.00 C ATOM 1016 CD2 PHE A 67 9.824 -5.456 4.551 1.00 0.00 C ATOM 1017 CE1 PHE A 67 10.074 -2.880 3.598 1.00 0.00 C ATOM 1018 CE2 PHE A 67 9.760 -4.388 5.426 1.00 0.00 C ATOM 1019 CZ PHE A 67 9.885 -3.099 4.949 1.00 0.00 C ATOM 0 H PHE A 67 7.731 -6.995 1.760 1.00 0.00 H new ATOM 0 HA PHE A 67 9.570 -5.126 0.615 1.00 0.00 H new ATOM 0 HB2 PHE A 67 9.592 -7.280 2.718 1.00 0.00 H new ATOM 0 HB3 PHE A 67 11.129 -6.700 2.109 1.00 0.00 H new ATOM 0 HD1 PHE A 67 10.286 -3.773 1.672 1.00 0.00 H new ATOM 0 HD2 PHE A 67 9.725 -6.462 4.930 1.00 0.00 H new ATOM 0 HE1 PHE A 67 10.172 -1.872 3.223 1.00 0.00 H new ATOM 0 HE2 PHE A 67 9.612 -4.562 6.482 1.00 0.00 H new ATOM 0 HZ PHE A 67 9.835 -2.263 5.631 1.00 0.00 H new ATOM 1029 N GLU A 68 9.757 -8.297 -0.248 1.00 0.00 N ATOM 1030 CA GLU A 68 10.337 -9.217 -1.218 1.00 0.00 C ATOM 1031 C GLU A 68 9.707 -9.026 -2.594 1.00 0.00 C ATOM 1032 O GLU A 68 10.342 -9.279 -3.619 1.00 0.00 O ATOM 1033 CB GLU A 68 10.150 -10.664 -0.756 1.00 0.00 C ATOM 1034 CG GLU A 68 10.476 -10.881 0.712 1.00 0.00 C ATOM 1035 CD GLU A 68 10.811 -12.325 1.028 1.00 0.00 C ATOM 1036 OE1 GLU A 68 10.391 -13.214 0.258 1.00 0.00 O ATOM 1037 OE2 GLU A 68 11.494 -12.568 2.046 1.00 0.00 O ATOM 0 H GLU A 68 9.047 -8.713 0.355 1.00 0.00 H new ATOM 0 HA GLU A 68 11.403 -9.001 -1.293 1.00 0.00 H new ATOM 0 HB2 GLU A 68 9.118 -10.964 -0.939 1.00 0.00 H new ATOM 0 HB3 GLU A 68 10.783 -11.314 -1.360 1.00 0.00 H new ATOM 0 HG2 GLU A 68 11.318 -10.247 0.991 1.00 0.00 H new ATOM 0 HG3 GLU A 68 9.627 -10.568 1.319 1.00 0.00 H new ATOM 1044 N ALA A 69 8.456 -8.577 -2.612 1.00 0.00 N ATOM 1045 CA ALA A 69 7.740 -8.352 -3.863 1.00 0.00 C ATOM 1046 C ALA A 69 8.215 -7.092 -4.564 1.00 0.00 C ATOM 1047 O ALA A 69 7.884 -6.838 -5.722 1.00 0.00 O ATOM 1048 CB ALA A 69 6.250 -8.276 -3.606 1.00 0.00 C ATOM 0 H ALA A 69 7.917 -8.362 -1.774 1.00 0.00 H new ATOM 0 HA ALA A 69 7.950 -9.196 -4.520 1.00 0.00 H new ATOM 0 HB1 ALA A 69 5.727 -8.108 -4.547 1.00 0.00 H new ATOM 0 HB2 ALA A 69 5.909 -9.212 -3.163 1.00 0.00 H new ATOM 0 HB3 ALA A 69 6.040 -7.453 -2.922 1.00 0.00 H new ATOM 1054 N ALA A 70 8.988 -6.320 -3.843 1.00 0.00 N ATOM 1055 CA ALA A 70 9.536 -5.070 -4.358 1.00 0.00 C ATOM 1056 C ALA A 70 10.936 -5.278 -4.923 1.00 0.00 C ATOM 1057 O ALA A 70 11.351 -4.588 -5.854 1.00 0.00 O ATOM 1058 CB ALA A 70 9.557 -4.012 -3.265 1.00 0.00 C ATOM 0 H ALA A 70 9.261 -6.531 -2.883 1.00 0.00 H new ATOM 0 HA ALA A 70 8.893 -4.726 -5.168 1.00 0.00 H new ATOM 0 HB1 ALA A 70 9.968 -3.085 -3.664 1.00 0.00 H new ATOM 0 HB2 ALA A 70 8.542 -3.835 -2.910 1.00 0.00 H new ATOM 0 HB3 ALA A 70 10.176 -4.357 -2.437 1.00 0.00 H new ATOM 1064 N ASP A 71 11.663 -6.235 -4.353 1.00 0.00 N ATOM 1065 CA ASP A 71 13.016 -6.537 -4.801 1.00 0.00 C ATOM 1066 C ASP A 71 13.126 -7.989 -5.263 1.00 0.00 C ATOM 1067 O ASP A 71 12.876 -8.913 -4.488 1.00 0.00 O ATOM 1068 CB ASP A 71 14.017 -6.273 -3.673 1.00 0.00 C ATOM 1069 CG ASP A 71 15.446 -6.198 -4.174 1.00 0.00 C ATOM 1070 OD1 ASP A 71 15.684 -5.506 -5.187 1.00 0.00 O ATOM 1071 OD2 ASP A 71 16.326 -6.829 -3.553 1.00 0.00 O ATOM 0 H ASP A 71 11.336 -6.814 -3.580 1.00 0.00 H new ATOM 0 HA ASP A 71 13.247 -5.887 -5.645 1.00 0.00 H new ATOM 0 HB2 ASP A 71 13.760 -5.338 -3.174 1.00 0.00 H new ATOM 0 HB3 ASP A 71 13.937 -7.064 -2.928 1.00 0.00 H new ATOM 1076 N PRO A 72 13.501 -8.216 -6.536 1.00 0.00 N ATOM 1077 CA PRO A 72 13.641 -9.568 -7.086 1.00 0.00 C ATOM 1078 C PRO A 72 14.750 -10.358 -6.402 1.00 0.00 C ATOM 1079 O PRO A 72 14.709 -11.588 -6.350 1.00 0.00 O ATOM 1080 CB PRO A 72 13.984 -9.329 -8.560 1.00 0.00 C ATOM 1081 CG PRO A 72 14.541 -7.946 -8.605 1.00 0.00 C ATOM 1082 CD PRO A 72 13.822 -7.179 -7.534 1.00 0.00 C ATOM 0 HA PRO A 72 12.737 -10.159 -6.940 1.00 0.00 H new ATOM 0 HB2 PRO A 72 14.709 -10.059 -8.920 1.00 0.00 H new ATOM 0 HB3 PRO A 72 13.100 -9.420 -9.191 1.00 0.00 H new ATOM 0 HG2 PRO A 72 15.616 -7.952 -8.427 1.00 0.00 H new ATOM 0 HG3 PRO A 72 14.383 -7.493 -9.584 1.00 0.00 H new ATOM 0 HD2 PRO A 72 14.449 -6.394 -7.111 1.00 0.00 H new ATOM 0 HD3 PRO A 72 12.923 -6.697 -7.918 1.00 0.00 H new ATOM 1090 N ASN A 73 15.742 -9.645 -5.878 1.00 0.00 N ATOM 1091 CA ASN A 73 16.862 -10.280 -5.195 1.00 0.00 C ATOM 1092 C ASN A 73 16.550 -10.488 -3.716 1.00 0.00 C ATOM 1093 O ASN A 73 17.010 -11.451 -3.103 1.00 0.00 O ATOM 1094 CB ASN A 73 18.125 -9.430 -5.345 1.00 0.00 C ATOM 1095 CG ASN A 73 18.419 -9.085 -6.792 1.00 0.00 C ATOM 1096 OD1 ASN A 73 18.399 -9.951 -7.665 1.00 0.00 O ATOM 1097 ND2 ASN A 73 18.696 -7.811 -7.051 1.00 0.00 N ATOM 0 H ASN A 73 15.792 -8.627 -5.914 1.00 0.00 H new ATOM 0 HA ASN A 73 17.030 -11.254 -5.654 1.00 0.00 H new ATOM 0 HB2 ASN A 73 18.012 -8.511 -4.771 1.00 0.00 H new ATOM 0 HB3 ASN A 73 18.974 -9.967 -4.922 1.00 0.00 H new ATOM 0 HD21 ASN A 73 18.903 -7.518 -8.006 1.00 0.00 H new ATOM 0 HD22 ASN A 73 18.701 -7.126 -6.295 1.00 0.00 H new ATOM 1104 N ASN A 74 15.771 -9.573 -3.148 1.00 0.00 N ATOM 1105 CA ASN A 74 15.400 -9.641 -1.740 1.00 0.00 C ATOM 1106 C ASN A 74 16.600 -9.316 -0.869 1.00 0.00 C ATOM 1107 O ASN A 74 16.807 -9.926 0.182 1.00 0.00 O ATOM 1108 CB ASN A 74 14.851 -11.024 -1.382 1.00 0.00 C ATOM 1109 CG ASN A 74 13.848 -11.532 -2.398 1.00 0.00 C ATOM 1110 OD1 ASN A 74 12.719 -11.047 -2.468 1.00 0.00 O ATOM 1111 ND2 ASN A 74 14.257 -12.515 -3.192 1.00 0.00 N ATOM 0 H ASN A 74 15.383 -8.771 -3.645 1.00 0.00 H new ATOM 0 HA ASN A 74 14.616 -8.906 -1.559 1.00 0.00 H new ATOM 0 HB2 ASN A 74 15.677 -11.731 -1.307 1.00 0.00 H new ATOM 0 HB3 ASN A 74 14.379 -10.981 -0.401 1.00 0.00 H new ATOM 0 HD21 ASN A 74 13.626 -12.898 -3.896 1.00 0.00 H new ATOM 0 HD22 ASN A 74 15.202 -12.886 -3.098 1.00 0.00 H new ATOM 1118 N THR A 75 17.389 -8.347 -1.313 1.00 0.00 N ATOM 1119 CA THR A 75 18.574 -7.932 -0.581 1.00 0.00 C ATOM 1120 C THR A 75 18.232 -6.831 0.419 1.00 0.00 C ATOM 1121 O THR A 75 18.963 -5.851 0.557 1.00 0.00 O ATOM 1122 CB THR A 75 19.655 -7.452 -1.551 1.00 0.00 C ATOM 1123 OG1 THR A 75 20.701 -6.794 -0.860 1.00 0.00 O ATOM 1124 CG2 THR A 75 19.133 -6.501 -2.608 1.00 0.00 C ATOM 0 H THR A 75 17.228 -7.833 -2.179 1.00 0.00 H new ATOM 0 HA THR A 75 18.955 -8.791 -0.028 1.00 0.00 H new ATOM 0 HB THR A 75 20.017 -8.355 -2.043 1.00 0.00 H new ATOM 0 HG1 THR A 75 20.339 -6.023 -0.376 1.00 0.00 H new ATOM 0 HG21 THR A 75 19.951 -6.200 -3.262 1.00 0.00 H new ATOM 0 HG22 THR A 75 18.362 -6.999 -3.196 1.00 0.00 H new ATOM 0 HG23 THR A 75 18.710 -5.619 -2.127 1.00 0.00 H new ATOM 1132 N GLY A 76 17.108 -6.999 1.113 1.00 0.00 N ATOM 1133 CA GLY A 76 16.679 -6.017 2.089 1.00 0.00 C ATOM 1134 C GLY A 76 16.664 -4.608 1.531 1.00 0.00 C ATOM 1135 O GLY A 76 16.780 -3.637 2.278 1.00 0.00 O ATOM 0 H GLY A 76 16.486 -7.802 1.014 1.00 0.00 H new ATOM 0 HA2 GLY A 76 15.681 -6.274 2.443 1.00 0.00 H new ATOM 0 HA3 GLY A 76 17.343 -6.055 2.953 1.00 0.00 H new ATOM 1139 N PHE A 77 16.522 -4.494 0.215 1.00 0.00 N ATOM 1140 CA PHE A 77 16.488 -3.190 -0.436 1.00 0.00 C ATOM 1141 C PHE A 77 15.193 -3.012 -1.219 1.00 0.00 C ATOM 1142 O PHE A 77 14.525 -3.986 -1.566 1.00 0.00 O ATOM 1143 CB PHE A 77 17.691 -3.030 -1.368 1.00 0.00 C ATOM 1144 CG PHE A 77 18.975 -2.740 -0.644 1.00 0.00 C ATOM 1145 CD1 PHE A 77 19.133 -1.564 0.070 1.00 0.00 C ATOM 1146 CD2 PHE A 77 20.023 -3.646 -0.680 1.00 0.00 C ATOM 1147 CE1 PHE A 77 20.313 -1.294 0.736 1.00 0.00 C ATOM 1148 CE2 PHE A 77 21.206 -3.382 -0.015 1.00 0.00 C ATOM 1149 CZ PHE A 77 21.352 -2.206 0.694 1.00 0.00 C ATOM 0 H PHE A 77 16.429 -5.287 -0.420 1.00 0.00 H new ATOM 0 HA PHE A 77 16.534 -2.422 0.336 1.00 0.00 H new ATOM 0 HB2 PHE A 77 17.811 -3.942 -1.953 1.00 0.00 H new ATOM 0 HB3 PHE A 77 17.490 -2.223 -2.073 1.00 0.00 H new ATOM 0 HD1 PHE A 77 18.324 -0.849 0.107 1.00 0.00 H new ATOM 0 HD2 PHE A 77 19.915 -4.567 -1.233 1.00 0.00 H new ATOM 0 HE1 PHE A 77 20.424 -0.373 1.288 1.00 0.00 H new ATOM 0 HE2 PHE A 77 22.016 -4.096 -0.050 1.00 0.00 H new ATOM 0 HZ PHE A 77 22.275 -1.999 1.215 1.00 0.00 H new ATOM 1159 N ILE A 78 14.839 -1.760 -1.493 1.00 0.00 N ATOM 1160 CA ILE A 78 13.620 -1.458 -2.232 1.00 0.00 C ATOM 1161 C ILE A 78 13.849 -0.369 -3.268 1.00 0.00 C ATOM 1162 O ILE A 78 14.699 0.505 -3.096 1.00 0.00 O ATOM 1163 CB ILE A 78 12.488 -0.974 -1.296 1.00 0.00 C ATOM 1164 CG1 ILE A 78 12.085 -2.061 -0.308 1.00 0.00 C ATOM 1165 CG2 ILE A 78 11.271 -0.528 -2.100 1.00 0.00 C ATOM 1166 CD1 ILE A 78 10.930 -1.644 0.574 1.00 0.00 C ATOM 0 H ILE A 78 15.379 -0.940 -1.215 1.00 0.00 H new ATOM 0 HA ILE A 78 13.331 -2.389 -2.720 1.00 0.00 H new ATOM 0 HB ILE A 78 12.872 -0.122 -0.735 1.00 0.00 H new ATOM 0 HG12 ILE A 78 11.812 -2.962 -0.856 1.00 0.00 H new ATOM 0 HG13 ILE A 78 12.941 -2.315 0.317 1.00 0.00 H new ATOM 0 HG21 ILE A 78 10.489 -0.192 -1.420 1.00 0.00 H new ATOM 0 HG22 ILE A 78 11.552 0.291 -2.762 1.00 0.00 H new ATOM 0 HG23 ILE A 78 10.901 -1.364 -2.694 1.00 0.00 H new ATOM 0 HD11 ILE A 78 10.684 -2.455 1.259 1.00 0.00 H new ATOM 0 HD12 ILE A 78 11.210 -0.759 1.146 1.00 0.00 H new ATOM 0 HD13 ILE A 78 10.063 -1.417 -0.046 1.00 0.00 H new ATOM 1178 N ASP A 79 13.036 -0.400 -4.313 1.00 0.00 N ATOM 1179 CA ASP A 79 13.090 0.611 -5.349 1.00 0.00 C ATOM 1180 C ASP A 79 11.990 1.623 -5.070 1.00 0.00 C ATOM 1181 O ASP A 79 10.832 1.396 -5.419 1.00 0.00 O ATOM 1182 CB ASP A 79 12.905 -0.017 -6.732 1.00 0.00 C ATOM 1183 CG ASP A 79 14.187 -0.622 -7.270 1.00 0.00 C ATOM 1184 OD1 ASP A 79 14.851 -1.367 -6.520 1.00 0.00 O ATOM 1185 OD2 ASP A 79 14.526 -0.350 -8.441 1.00 0.00 O ATOM 0 H ASP A 79 12.329 -1.120 -4.463 1.00 0.00 H new ATOM 0 HA ASP A 79 14.064 1.100 -5.343 1.00 0.00 H new ATOM 0 HB2 ASP A 79 12.137 -0.789 -6.677 1.00 0.00 H new ATOM 0 HB3 ASP A 79 12.545 0.742 -7.427 1.00 0.00 H new ATOM 1190 N TYR A 80 12.355 2.715 -4.399 1.00 0.00 N ATOM 1191 CA TYR A 80 11.401 3.762 -4.018 1.00 0.00 C ATOM 1192 C TYR A 80 10.228 3.861 -4.992 1.00 0.00 C ATOM 1193 O TYR A 80 9.080 4.025 -4.578 1.00 0.00 O ATOM 1194 CB TYR A 80 12.108 5.114 -3.922 1.00 0.00 C ATOM 1195 CG TYR A 80 11.274 6.190 -3.264 1.00 0.00 C ATOM 1196 CD1 TYR A 80 11.169 6.264 -1.881 1.00 0.00 C ATOM 1197 CD2 TYR A 80 10.590 7.127 -4.026 1.00 0.00 C ATOM 1198 CE1 TYR A 80 10.407 7.246 -1.275 1.00 0.00 C ATOM 1199 CE2 TYR A 80 9.826 8.112 -3.428 1.00 0.00 C ATOM 1200 CZ TYR A 80 9.737 8.167 -2.053 1.00 0.00 C ATOM 1201 OH TYR A 80 8.977 9.144 -1.454 1.00 0.00 O ATOM 0 H TYR A 80 13.314 2.901 -4.105 1.00 0.00 H new ATOM 0 HA TYR A 80 10.998 3.487 -3.043 1.00 0.00 H new ATOM 0 HB2 TYR A 80 13.034 4.991 -3.361 1.00 0.00 H new ATOM 0 HB3 TYR A 80 12.384 5.442 -4.924 1.00 0.00 H new ATOM 0 HD1 TYR A 80 11.691 5.543 -1.269 1.00 0.00 H new ATOM 0 HD2 TYR A 80 10.656 7.086 -5.103 1.00 0.00 H new ATOM 0 HE1 TYR A 80 10.337 7.292 -0.198 1.00 0.00 H new ATOM 0 HE2 TYR A 80 9.301 8.835 -4.035 1.00 0.00 H new ATOM 0 HH TYR A 80 8.572 9.712 -2.143 1.00 0.00 H new ATOM 1211 N LYS A 81 10.519 3.752 -6.284 1.00 0.00 N ATOM 1212 CA LYS A 81 9.479 3.824 -7.301 1.00 0.00 C ATOM 1213 C LYS A 81 8.563 2.608 -7.223 1.00 0.00 C ATOM 1214 O LYS A 81 7.350 2.743 -7.069 1.00 0.00 O ATOM 1215 CB LYS A 81 10.098 3.930 -8.696 1.00 0.00 C ATOM 1216 CG LYS A 81 10.820 5.245 -8.942 1.00 0.00 C ATOM 1217 CD LYS A 81 12.051 5.048 -9.814 1.00 0.00 C ATOM 1218 CE LYS A 81 12.969 6.259 -9.762 1.00 0.00 C ATOM 1219 NZ LYS A 81 13.795 6.384 -10.995 1.00 0.00 N ATOM 0 H LYS A 81 11.461 3.614 -6.649 1.00 0.00 H new ATOM 0 HA LYS A 81 8.884 4.718 -7.114 1.00 0.00 H new ATOM 0 HB2 LYS A 81 10.800 3.108 -8.837 1.00 0.00 H new ATOM 0 HB3 LYS A 81 9.313 3.811 -9.443 1.00 0.00 H new ATOM 0 HG2 LYS A 81 10.141 5.950 -9.422 1.00 0.00 H new ATOM 0 HG3 LYS A 81 11.114 5.684 -7.989 1.00 0.00 H new ATOM 0 HD2 LYS A 81 12.595 4.163 -9.483 1.00 0.00 H new ATOM 0 HD3 LYS A 81 11.744 4.867 -10.844 1.00 0.00 H new ATOM 0 HE2 LYS A 81 12.372 7.162 -9.632 1.00 0.00 H new ATOM 0 HE3 LYS A 81 13.623 6.182 -8.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 14.407 7.222 -10.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 14.384 5.534 -11.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 13.172 6.484 -11.822 1.00 0.00 H new ATOM 1233 N ALA A 82 9.152 1.417 -7.313 1.00 0.00 N ATOM 1234 CA ALA A 82 8.383 0.180 -7.235 1.00 0.00 C ATOM 1235 C ALA A 82 7.489 0.179 -6.000 1.00 0.00 C ATOM 1236 O ALA A 82 6.440 -0.465 -5.978 1.00 0.00 O ATOM 1237 CB ALA A 82 9.317 -1.022 -7.213 1.00 0.00 C ATOM 0 H ALA A 82 10.155 1.284 -7.439 1.00 0.00 H new ATOM 0 HA ALA A 82 7.748 0.114 -8.118 1.00 0.00 H new ATOM 0 HB1 ALA A 82 8.730 -1.938 -7.155 1.00 0.00 H new ATOM 0 HB2 ALA A 82 9.917 -1.033 -8.123 1.00 0.00 H new ATOM 0 HB3 ALA A 82 9.974 -0.956 -6.346 1.00 0.00 H new ATOM 1243 N PHE A 83 7.918 0.907 -4.975 1.00 0.00 N ATOM 1244 CA PHE A 83 7.166 1.002 -3.732 1.00 0.00 C ATOM 1245 C PHE A 83 6.204 2.185 -3.766 1.00 0.00 C ATOM 1246 O PHE A 83 5.120 2.133 -3.186 1.00 0.00 O ATOM 1247 CB PHE A 83 8.126 1.135 -2.550 1.00 0.00 C ATOM 1248 CG PHE A 83 7.969 0.039 -1.535 1.00 0.00 C ATOM 1249 CD1 PHE A 83 8.174 -1.282 -1.894 1.00 0.00 C ATOM 1250 CD2 PHE A 83 7.609 0.329 -0.229 1.00 0.00 C ATOM 1251 CE1 PHE A 83 8.026 -2.296 -0.970 1.00 0.00 C ATOM 1252 CE2 PHE A 83 7.458 -0.682 0.702 1.00 0.00 C ATOM 1253 CZ PHE A 83 7.668 -1.996 0.332 1.00 0.00 C ATOM 0 H PHE A 83 8.787 1.442 -4.982 1.00 0.00 H new ATOM 0 HA PHE A 83 6.579 0.091 -3.615 1.00 0.00 H new ATOM 0 HB2 PHE A 83 9.151 1.134 -2.921 1.00 0.00 H new ATOM 0 HB3 PHE A 83 7.963 2.097 -2.064 1.00 0.00 H new ATOM 0 HD1 PHE A 83 8.453 -1.522 -2.909 1.00 0.00 H new ATOM 0 HD2 PHE A 83 7.445 1.355 0.065 1.00 0.00 H new ATOM 0 HE1 PHE A 83 8.189 -3.323 -1.263 1.00 0.00 H new ATOM 0 HE2 PHE A 83 7.176 -0.445 1.717 1.00 0.00 H new ATOM 0 HZ PHE A 83 7.553 -2.788 1.058 1.00 0.00 H new ATOM 1263 N ALA A 84 6.609 3.249 -4.451 1.00 0.00 N ATOM 1264 CA ALA A 84 5.786 4.447 -4.564 1.00 0.00 C ATOM 1265 C ALA A 84 4.710 4.286 -5.635 1.00 0.00 C ATOM 1266 O ALA A 84 3.728 5.027 -5.655 1.00 0.00 O ATOM 1267 CB ALA A 84 6.657 5.656 -4.871 1.00 0.00 C ATOM 0 H ALA A 84 7.504 3.306 -4.937 1.00 0.00 H new ATOM 0 HA ALA A 84 5.286 4.600 -3.608 1.00 0.00 H new ATOM 0 HB1 ALA A 84 6.031 6.544 -4.953 1.00 0.00 H new ATOM 0 HB2 ALA A 84 7.381 5.796 -4.069 1.00 0.00 H new ATOM 0 HB3 ALA A 84 7.184 5.495 -5.812 1.00 0.00 H new ATOM 1273 N ALA A 85 4.899 3.315 -6.524 1.00 0.00 N ATOM 1274 CA ALA A 85 3.942 3.063 -7.597 1.00 0.00 C ATOM 1275 C ALA A 85 2.651 2.462 -7.069 1.00 0.00 C ATOM 1276 O ALA A 85 1.647 2.378 -7.776 1.00 0.00 O ATOM 1277 CB ALA A 85 4.553 2.161 -8.650 1.00 0.00 C ATOM 0 H ALA A 85 5.705 2.690 -6.523 1.00 0.00 H new ATOM 0 HA ALA A 85 3.697 4.023 -8.052 1.00 0.00 H new ATOM 0 HB1 ALA A 85 3.826 1.983 -9.443 1.00 0.00 H new ATOM 0 HB2 ALA A 85 5.438 2.639 -9.070 1.00 0.00 H new ATOM 0 HB3 ALA A 85 4.835 1.211 -8.196 1.00 0.00 H new ATOM 1283 N MET A 86 2.696 2.054 -5.824 1.00 0.00 N ATOM 1284 CA MET A 86 1.545 1.455 -5.160 1.00 0.00 C ATOM 1285 C MET A 86 0.531 2.526 -4.775 1.00 0.00 C ATOM 1286 O MET A 86 -0.677 2.315 -4.877 1.00 0.00 O ATOM 1287 CB MET A 86 1.991 0.686 -3.914 1.00 0.00 C ATOM 1288 CG MET A 86 2.837 -0.539 -4.226 1.00 0.00 C ATOM 1289 SD MET A 86 2.766 -1.781 -2.921 1.00 0.00 S ATOM 1290 CE MET A 86 3.840 -1.043 -1.692 1.00 0.00 C ATOM 0 H MET A 86 3.527 2.124 -5.236 1.00 0.00 H new ATOM 0 HA MET A 86 1.072 0.760 -5.854 1.00 0.00 H new ATOM 0 HB2 MET A 86 2.560 1.355 -3.268 1.00 0.00 H new ATOM 0 HB3 MET A 86 1.109 0.375 -3.354 1.00 0.00 H new ATOM 0 HG2 MET A 86 2.498 -0.982 -5.163 1.00 0.00 H new ATOM 0 HG3 MET A 86 3.872 -0.233 -4.375 1.00 0.00 H new ATOM 0 HE1 MET A 86 4.491 -1.809 -1.271 1.00 0.00 H new ATOM 0 HE2 MET A 86 4.447 -0.267 -2.158 1.00 0.00 H new ATOM 0 HE3 MET A 86 3.236 -0.604 -0.898 1.00 0.00 H new ATOM 1300 N LEU A 87 1.032 3.676 -4.336 1.00 0.00 N ATOM 1301 CA LEU A 87 0.168 4.785 -3.939 1.00 0.00 C ATOM 1302 C LEU A 87 -0.213 5.641 -5.129 1.00 0.00 C ATOM 1303 O LEU A 87 -1.031 6.556 -5.035 1.00 0.00 O ATOM 1304 CB LEU A 87 0.865 5.643 -2.897 1.00 0.00 C ATOM 1305 CG LEU A 87 1.171 4.942 -1.571 1.00 0.00 C ATOM 1306 CD1 LEU A 87 -0.089 4.312 -0.998 1.00 0.00 C ATOM 1307 CD2 LEU A 87 2.256 3.894 -1.760 1.00 0.00 C ATOM 0 H LEU A 87 2.030 3.865 -4.246 1.00 0.00 H new ATOM 0 HA LEU A 87 -0.743 4.362 -3.515 1.00 0.00 H new ATOM 0 HB2 LEU A 87 1.800 6.010 -3.319 1.00 0.00 H new ATOM 0 HB3 LEU A 87 0.243 6.515 -2.693 1.00 0.00 H new ATOM 0 HG LEU A 87 1.534 5.687 -0.863 1.00 0.00 H new ATOM 0 HD11 LEU A 87 0.147 3.818 -0.055 1.00 0.00 H new ATOM 0 HD12 LEU A 87 -0.836 5.086 -0.825 1.00 0.00 H new ATOM 0 HD13 LEU A 87 -0.482 3.579 -1.703 1.00 0.00 H new ATOM 0 HD21 LEU A 87 2.460 3.406 -0.807 1.00 0.00 H new ATOM 0 HD22 LEU A 87 1.922 3.151 -2.484 1.00 0.00 H new ATOM 0 HD23 LEU A 87 3.165 4.373 -2.125 1.00 0.00 H new ATOM 1319 N TYR A 88 0.396 5.319 -6.233 1.00 0.00 N ATOM 1320 CA TYR A 88 0.167 6.020 -7.491 1.00 0.00 C ATOM 1321 C TYR A 88 -0.228 5.049 -8.598 1.00 0.00 C ATOM 1322 O TYR A 88 -0.073 5.347 -9.783 1.00 0.00 O ATOM 1323 CB TYR A 88 1.418 6.800 -7.901 1.00 0.00 C ATOM 1324 CG TYR A 88 1.966 7.687 -6.806 1.00 0.00 C ATOM 1325 CD1 TYR A 88 1.145 8.588 -6.139 1.00 0.00 C ATOM 1326 CD2 TYR A 88 3.303 7.623 -6.438 1.00 0.00 C ATOM 1327 CE1 TYR A 88 1.641 9.401 -5.137 1.00 0.00 C ATOM 1328 CE2 TYR A 88 3.808 8.433 -5.438 1.00 0.00 C ATOM 1329 CZ TYR A 88 2.973 9.319 -4.790 1.00 0.00 C ATOM 1330 OH TYR A 88 3.471 10.126 -3.794 1.00 0.00 O ATOM 0 H TYR A 88 1.073 4.559 -6.300 1.00 0.00 H new ATOM 0 HA TYR A 88 -0.656 6.719 -7.340 1.00 0.00 H new ATOM 0 HB2 TYR A 88 2.191 6.095 -8.207 1.00 0.00 H new ATOM 0 HB3 TYR A 88 1.184 7.414 -8.771 1.00 0.00 H new ATOM 0 HD1 TYR A 88 0.101 8.654 -6.408 1.00 0.00 H new ATOM 0 HD2 TYR A 88 3.960 6.929 -6.941 1.00 0.00 H new ATOM 0 HE1 TYR A 88 0.989 10.096 -4.629 1.00 0.00 H new ATOM 0 HE2 TYR A 88 4.851 8.372 -5.166 1.00 0.00 H new ATOM 0 HH TYR A 88 4.426 9.943 -3.672 1.00 0.00 H new ATOM 1340 N SER A 89 -0.739 3.887 -8.206 1.00 0.00 N ATOM 1341 CA SER A 89 -1.158 2.872 -9.167 1.00 0.00 C ATOM 1342 C SER A 89 -2.662 2.944 -9.415 1.00 0.00 C ATOM 1343 O SER A 89 -3.302 1.933 -9.704 1.00 0.00 O ATOM 1344 CB SER A 89 -0.774 1.477 -8.666 1.00 0.00 C ATOM 1345 OG SER A 89 0.349 0.974 -9.370 1.00 0.00 O ATOM 0 H SER A 89 -0.873 3.624 -7.230 1.00 0.00 H new ATOM 0 HA SER A 89 -0.646 3.065 -10.110 1.00 0.00 H new ATOM 0 HB2 SER A 89 -0.550 1.519 -7.600 1.00 0.00 H new ATOM 0 HB3 SER A 89 -1.618 0.798 -8.788 1.00 0.00 H new ATOM 0 HG SER A 89 1.155 1.454 -9.086 1.00 0.00 H new