USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 321 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 27 TYR OH : rot 180:sc= -1.31 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 131:sc= 2.05 USER MOD Single : A 34 ASN : amide:sc= -0.717! C(o=-0.72!,f=-2!) USER MOD Single : A 35 GLN : amide:sc= -2.53! K(o=-2.5!,f=-1) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -1.24 K(o=-1.2,f=-2.1) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 15:sc= -0.684 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot -158:sc= -0.309 USER MOD Single : A 53 THR OG1 : rot 36:sc= 1.03 USER MOD Single : A 54 SER OG : rot 59:sc= 0.839 USER MOD Single : A 57 SER OG : rot 180:sc= 0.00167 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 78:sc= 0.233 USER MOD Single : A 66 TYR OH : rot -153:sc= 0.0195 USER MOD ----------------------------------------------------------------- ATOM 408 N TYR A 27 4.863 11.611 -18.887 1.00 14.10 N ATOM 409 CA TYR A 27 4.080 10.886 -17.893 1.00 72.11 C ATOM 410 C TYR A 27 3.993 9.403 -18.244 1.00 23.14 C ATOM 411 O TYR A 27 3.422 9.030 -19.268 1.00 30.12 O ATOM 412 CB TYR A 27 2.675 11.480 -17.789 1.00 0.21 C ATOM 413 CG TYR A 27 1.598 10.449 -17.536 1.00 10.13 C ATOM 414 CD1 TYR A 27 1.389 9.932 -16.263 1.00 43.21 C ATOM 415 CD2 TYR A 27 0.791 9.989 -18.569 1.00 62.04 C ATOM 416 CE1 TYR A 27 0.407 8.989 -16.027 1.00 33.34 C ATOM 417 CE2 TYR A 27 -0.193 9.047 -18.342 1.00 43.33 C ATOM 418 CZ TYR A 27 -0.382 8.550 -17.070 1.00 64.24 C ATOM 419 OH TYR A 27 -1.361 7.611 -16.840 1.00 64.43 O ATOM 0 HA TYR A 27 4.581 10.984 -16.930 1.00 72.11 H new ATOM 0 HB2 TYR A 27 2.659 12.215 -16.984 1.00 0.21 H new ATOM 0 HB3 TYR A 27 2.446 12.013 -18.712 1.00 0.21 H new ATOM 0 HD1 TYR A 27 2.005 10.273 -15.444 1.00 43.21 H new ATOM 0 HD2 TYR A 27 0.936 10.375 -19.567 1.00 62.04 H new ATOM 0 HE1 TYR A 27 0.258 8.598 -15.031 1.00 33.34 H new ATOM 0 HE2 TYR A 27 -0.812 8.701 -19.157 1.00 43.33 H new ATOM 0 HH TYR A 27 -1.826 7.411 -17.679 1.00 64.43 H new ATOM 429 N GLU A 28 4.564 8.564 -17.385 1.00 23.22 N ATOM 430 CA GLU A 28 4.551 7.122 -17.603 1.00 64.13 C ATOM 431 C GLU A 28 3.826 6.407 -16.468 1.00 22.13 C ATOM 432 O GLU A 28 4.310 6.331 -15.337 1.00 73.15 O ATOM 433 CB GLU A 28 5.980 6.590 -17.726 1.00 64.11 C ATOM 434 CG GLU A 28 6.273 5.934 -19.064 1.00 44.54 C ATOM 435 CD GLU A 28 5.387 4.732 -19.331 1.00 24.22 C ATOM 436 OE1 GLU A 28 4.917 4.114 -18.352 1.00 32.03 O ATOM 437 OE2 GLU A 28 5.164 4.409 -20.516 1.00 33.11 O ATOM 0 H GLU A 28 5.041 8.858 -16.533 1.00 23.22 H new ATOM 0 HA GLU A 28 4.017 6.925 -18.532 1.00 64.13 H new ATOM 0 HB2 GLU A 28 6.679 7.412 -17.573 1.00 64.11 H new ATOM 0 HB3 GLU A 28 6.159 5.867 -16.930 1.00 64.11 H new ATOM 0 HG2 GLU A 28 6.137 6.665 -19.861 1.00 44.54 H new ATOM 0 HG3 GLU A 28 7.318 5.624 -19.091 1.00 44.54 H new ATOM 444 N PRO A 29 2.635 5.868 -16.772 1.00 65.54 N ATOM 445 CA PRO A 29 1.818 5.150 -15.791 1.00 11.22 C ATOM 446 C PRO A 29 2.430 3.811 -15.394 1.00 72.32 C ATOM 447 O PRO A 29 2.775 2.997 -16.250 1.00 60.23 O ATOM 448 CB PRO A 29 0.491 4.933 -16.525 1.00 42.03 C ATOM 449 CG PRO A 29 0.851 4.956 -17.970 1.00 13.40 C ATOM 450 CD PRO A 29 1.997 5.921 -18.098 1.00 73.11 C ATOM 0 HA PRO A 29 1.720 5.706 -14.858 1.00 11.22 H new ATOM 0 HB2 PRO A 29 0.034 3.983 -16.246 1.00 42.03 H new ATOM 0 HB3 PRO A 29 -0.228 5.716 -16.283 1.00 42.03 H new ATOM 0 HG2 PRO A 29 1.137 3.963 -18.316 1.00 13.40 H new ATOM 0 HG3 PRO A 29 0.004 5.274 -18.578 1.00 13.40 H new ATOM 0 HD2 PRO A 29 2.687 5.624 -18.888 1.00 73.11 H new ATOM 0 HD3 PRO A 29 1.651 6.926 -18.338 1.00 73.11 H new ATOM 458 N GLY A 30 2.564 3.589 -14.090 1.00 13.11 N ATOM 459 CA GLY A 30 3.135 2.347 -13.603 1.00 73.12 C ATOM 460 C GLY A 30 4.539 2.529 -13.060 1.00 50.34 C ATOM 461 O GLY A 30 5.315 1.576 -12.989 1.00 12.55 O ATOM 0 H GLY A 30 2.287 4.248 -13.362 1.00 13.11 H new ATOM 0 HA2 GLY A 30 2.496 1.939 -12.820 1.00 73.12 H new ATOM 0 HA3 GLY A 30 3.153 1.617 -14.412 1.00 73.12 H new ATOM 465 N LYS A 31 4.868 3.757 -12.676 1.00 65.44 N ATOM 466 CA LYS A 31 6.188 4.063 -12.136 1.00 11.25 C ATOM 467 C LYS A 31 6.088 5.065 -10.990 1.00 55.01 C ATOM 468 O LYS A 31 5.672 6.206 -11.187 1.00 71.52 O ATOM 469 CB LYS A 31 7.096 4.618 -13.236 1.00 2.42 C ATOM 470 CG LYS A 31 8.356 3.799 -13.455 1.00 64.43 C ATOM 471 CD LYS A 31 9.573 4.689 -13.644 1.00 35.11 C ATOM 472 CE LYS A 31 10.404 4.251 -14.840 1.00 74.15 C ATOM 473 NZ LYS A 31 11.423 3.232 -14.464 1.00 52.55 N ATOM 0 H LYS A 31 4.238 4.558 -12.729 1.00 65.44 H new ATOM 0 HA LYS A 31 6.619 3.139 -11.751 1.00 11.25 H new ATOM 0 HB2 LYS A 31 6.535 4.664 -14.170 1.00 2.42 H new ATOM 0 HB3 LYS A 31 7.377 5.640 -12.983 1.00 2.42 H new ATOM 0 HG2 LYS A 31 8.515 3.139 -12.602 1.00 64.43 H new ATOM 0 HG3 LYS A 31 8.230 3.163 -14.331 1.00 64.43 H new ATOM 0 HD2 LYS A 31 9.252 5.722 -13.781 1.00 35.11 H new ATOM 0 HD3 LYS A 31 10.187 4.663 -12.744 1.00 35.11 H new ATOM 0 HE2 LYS A 31 9.748 3.842 -15.608 1.00 74.15 H new ATOM 0 HE3 LYS A 31 10.901 5.119 -15.274 1.00 74.15 H new ATOM 0 HZ1 LYS A 31 11.969 2.959 -15.306 1.00 52.55 H new ATOM 0 HZ2 LYS A 31 12.065 3.630 -13.750 1.00 52.55 H new ATOM 0 HZ3 LYS A 31 10.948 2.394 -14.073 1.00 52.55 H new ATOM 487 N GLU A 32 6.475 4.630 -9.795 1.00 3.22 N ATOM 488 CA GLU A 32 6.429 5.491 -8.618 1.00 53.33 C ATOM 489 C GLU A 32 7.063 6.847 -8.912 1.00 65.41 C ATOM 490 O GLU A 32 8.107 6.930 -9.558 1.00 74.05 O ATOM 491 CB GLU A 32 7.147 4.824 -7.443 1.00 5.25 C ATOM 492 CG GLU A 32 6.229 4.493 -6.278 1.00 11.22 C ATOM 493 CD GLU A 32 5.164 3.478 -6.644 1.00 14.01 C ATOM 494 OE1 GLU A 32 5.269 2.876 -7.734 1.00 31.12 O ATOM 495 OE2 GLU A 32 4.227 3.284 -5.843 1.00 22.44 O ATOM 0 H GLU A 32 6.823 3.688 -9.616 1.00 3.22 H new ATOM 0 HA GLU A 32 5.383 5.648 -8.354 1.00 53.33 H new ATOM 0 HB2 GLU A 32 7.623 3.907 -7.792 1.00 5.25 H new ATOM 0 HB3 GLU A 32 7.942 5.482 -7.093 1.00 5.25 H new ATOM 0 HG2 GLU A 32 6.824 4.107 -5.450 1.00 11.22 H new ATOM 0 HG3 GLU A 32 5.749 5.407 -5.927 1.00 11.22 H new ATOM 502 N TYR A 33 6.424 7.908 -8.431 1.00 40.44 N ATOM 503 CA TYR A 33 6.922 9.263 -8.645 1.00 34.34 C ATOM 504 C TYR A 33 7.145 9.976 -7.316 1.00 22.43 C ATOM 505 O TYR A 33 6.194 10.351 -6.631 1.00 15.43 O ATOM 506 CB TYR A 33 5.942 10.059 -9.507 1.00 64.33 C ATOM 507 CG TYR A 33 5.907 9.617 -10.952 1.00 31.43 C ATOM 508 CD1 TYR A 33 6.975 9.870 -11.803 1.00 73.41 C ATOM 509 CD2 TYR A 33 4.805 8.943 -11.466 1.00 41.01 C ATOM 510 CE1 TYR A 33 6.947 9.468 -13.124 1.00 1.32 C ATOM 511 CE2 TYR A 33 4.769 8.535 -12.785 1.00 64.41 C ATOM 512 CZ TYR A 33 5.842 8.800 -13.610 1.00 44.53 C ATOM 513 OH TYR A 33 5.811 8.397 -14.926 1.00 5.13 O ATOM 0 H TYR A 33 5.561 7.856 -7.891 1.00 40.44 H new ATOM 0 HA TYR A 33 7.878 9.195 -9.165 1.00 34.34 H new ATOM 0 HB2 TYR A 33 4.942 9.967 -9.084 1.00 64.33 H new ATOM 0 HB3 TYR A 33 6.210 11.115 -9.465 1.00 64.33 H new ATOM 0 HD1 TYR A 33 7.843 10.390 -11.425 1.00 73.41 H new ATOM 0 HD2 TYR A 33 3.963 8.735 -10.823 1.00 41.01 H new ATOM 0 HE1 TYR A 33 7.785 9.675 -13.773 1.00 1.32 H new ATOM 0 HE2 TYR A 33 3.906 8.011 -13.168 1.00 64.41 H new ATOM 0 HH TYR A 33 5.542 7.456 -14.974 1.00 5.13 H new ATOM 523 N ASN A 34 8.411 10.162 -6.956 1.00 32.21 N ATOM 524 CA ASN A 34 8.761 10.830 -5.708 1.00 61.44 C ATOM 525 C ASN A 34 8.607 12.343 -5.839 1.00 74.43 C ATOM 526 O ASN A 34 8.393 12.860 -6.936 1.00 24.41 O ATOM 527 CB ASN A 34 10.197 10.485 -5.306 1.00 24.21 C ATOM 528 CG ASN A 34 10.579 9.068 -5.684 1.00 32.14 C ATOM 529 OD1 ASN A 34 10.486 8.149 -4.870 1.00 4.30 O ATOM 530 ND2 ASN A 34 11.012 8.883 -6.926 1.00 62.43 N ATOM 0 H ASN A 34 9.211 9.859 -7.511 1.00 32.21 H new ATOM 0 HA ASN A 34 8.079 10.479 -4.933 1.00 61.44 H new ATOM 0 HB2 ASN A 34 10.883 11.183 -5.785 1.00 24.21 H new ATOM 0 HB3 ASN A 34 10.311 10.614 -4.230 1.00 24.21 H new ATOM 0 HD21 ASN A 34 11.283 7.951 -7.238 1.00 62.43 H new ATOM 0 HD22 ASN A 34 11.073 9.673 -7.568 1.00 62.43 H new ATOM 537 N GLN A 35 8.718 13.043 -4.716 1.00 64.34 N ATOM 538 CA GLN A 35 8.592 14.496 -4.706 1.00 42.41 C ATOM 539 C GLN A 35 9.694 15.144 -5.538 1.00 45.44 C ATOM 540 O GLN A 35 10.851 14.731 -5.483 1.00 42.42 O ATOM 541 CB GLN A 35 8.642 15.024 -3.272 1.00 62.54 C ATOM 542 CG GLN A 35 10.048 15.085 -2.695 1.00 25.22 C ATOM 543 CD GLN A 35 10.728 13.730 -2.669 1.00 5.03 C ATOM 544 OE1 GLN A 35 11.846 13.575 -3.161 1.00 12.24 O ATOM 545 NE2 GLN A 35 10.054 12.741 -2.093 1.00 50.02 N ATOM 0 H GLN A 35 8.895 12.628 -3.801 1.00 64.34 H new ATOM 0 HA GLN A 35 7.629 14.755 -5.147 1.00 42.41 H new ATOM 0 HB2 GLN A 35 8.204 16.022 -3.245 1.00 62.54 H new ATOM 0 HB3 GLN A 35 8.025 14.388 -2.638 1.00 62.54 H new ATOM 0 HG2 GLN A 35 10.649 15.777 -3.285 1.00 25.22 H new ATOM 0 HG3 GLN A 35 10.004 15.484 -1.682 1.00 25.22 H new ATOM 0 HE21 GLN A 35 9.130 12.916 -1.698 1.00 50.02 H new ATOM 0 HE22 GLN A 35 10.461 11.807 -2.045 1.00 50.02 H new ATOM 554 N GLY A 36 9.324 16.162 -6.310 1.00 75.11 N ATOM 555 CA GLY A 36 10.293 16.850 -7.143 1.00 23.22 C ATOM 556 C GLY A 36 10.337 16.303 -8.555 1.00 13.24 C ATOM 557 O GLY A 36 10.757 16.993 -9.484 1.00 14.11 O ATOM 0 H GLY A 36 8.372 16.522 -6.373 1.00 75.11 H new ATOM 0 HA2 GLY A 36 10.050 17.912 -7.176 1.00 23.22 H new ATOM 0 HA3 GLY A 36 11.282 16.763 -6.692 1.00 23.22 H new ATOM 561 N ASP A 37 9.904 15.057 -8.718 1.00 34.01 N ATOM 562 CA ASP A 37 9.896 14.416 -10.028 1.00 31.13 C ATOM 563 C ASP A 37 9.002 15.179 -11.002 1.00 34.43 C ATOM 564 O ASP A 37 7.858 15.504 -10.683 1.00 14.32 O ATOM 565 CB ASP A 37 9.420 12.967 -9.907 1.00 54.43 C ATOM 566 CG ASP A 37 10.445 12.076 -9.234 1.00 11.33 C ATOM 567 OD1 ASP A 37 11.233 12.591 -8.414 1.00 41.12 O ATOM 568 OD2 ASP A 37 10.459 10.861 -9.527 1.00 41.33 O ATOM 0 H ASP A 37 9.554 14.471 -7.960 1.00 34.01 H new ATOM 0 HA ASP A 37 10.915 14.425 -10.416 1.00 31.13 H new ATOM 0 HB2 ASP A 37 8.490 12.939 -9.339 1.00 54.43 H new ATOM 0 HB3 ASP A 37 9.199 12.576 -10.900 1.00 54.43 H new ATOM 573 N ILE A 38 9.532 15.460 -12.186 1.00 73.13 N ATOM 574 CA ILE A 38 8.783 16.185 -13.205 1.00 33.20 C ATOM 575 C ILE A 38 8.655 15.361 -14.483 1.00 4.14 C ATOM 576 O ILE A 38 9.618 14.741 -14.934 1.00 32.44 O ATOM 577 CB ILE A 38 9.447 17.532 -13.542 1.00 25.02 C ATOM 578 CG1 ILE A 38 9.520 18.415 -12.294 1.00 21.43 C ATOM 579 CG2 ILE A 38 8.682 18.237 -14.651 1.00 44.15 C ATOM 580 CD1 ILE A 38 10.919 18.893 -11.973 1.00 64.12 C ATOM 0 H ILE A 38 10.477 15.197 -12.464 1.00 73.13 H new ATOM 0 HA ILE A 38 7.791 16.372 -12.793 1.00 33.20 H new ATOM 0 HB ILE A 38 10.462 17.343 -13.891 1.00 25.02 H new ATOM 0 HG12 ILE A 38 8.872 19.280 -12.433 1.00 21.43 H new ATOM 0 HG13 ILE A 38 9.130 17.858 -11.442 1.00 21.43 H new ATOM 0 HG21 ILE A 38 9.164 19.188 -14.878 1.00 44.15 H new ATOM 0 HG22 ILE A 38 8.676 17.611 -15.543 1.00 44.15 H new ATOM 0 HG23 ILE A 38 7.657 18.418 -14.328 1.00 44.15 H new ATOM 0 HD11 ILE A 38 10.895 19.513 -11.077 1.00 64.12 H new ATOM 0 HD12 ILE A 38 11.567 18.033 -11.802 1.00 64.12 H new ATOM 0 HD13 ILE A 38 11.304 19.477 -12.808 1.00 64.12 H new ATOM 592 N VAL A 39 7.459 15.362 -15.063 1.00 13.50 N ATOM 593 CA VAL A 39 7.205 14.617 -16.290 1.00 45.25 C ATOM 594 C VAL A 39 6.381 15.442 -17.272 1.00 1.53 C ATOM 595 O VAL A 39 5.619 16.322 -16.873 1.00 20.34 O ATOM 596 CB VAL A 39 6.470 13.295 -16.003 1.00 43.41 C ATOM 597 CG1 VAL A 39 7.156 12.536 -14.878 1.00 34.21 C ATOM 598 CG2 VAL A 39 5.010 13.560 -15.666 1.00 42.41 C ATOM 0 H VAL A 39 6.651 15.870 -14.703 1.00 13.50 H new ATOM 0 HA VAL A 39 8.176 14.394 -16.732 1.00 45.25 H new ATOM 0 HB VAL A 39 6.506 12.677 -16.900 1.00 43.41 H new ATOM 0 HG11 VAL A 39 6.622 11.604 -14.689 1.00 34.21 H new ATOM 0 HG12 VAL A 39 8.184 12.314 -15.163 1.00 34.21 H new ATOM 0 HG13 VAL A 39 7.154 13.145 -13.974 1.00 34.21 H new ATOM 0 HG21 VAL A 39 4.505 12.615 -15.466 1.00 42.41 H new ATOM 0 HG22 VAL A 39 4.950 14.197 -14.784 1.00 42.41 H new ATOM 0 HG23 VAL A 39 4.527 14.058 -16.507 1.00 42.41 H new ATOM 608 N GLU A 40 6.537 15.150 -18.560 1.00 42.50 N ATOM 609 CA GLU A 40 5.806 15.865 -19.599 1.00 40.33 C ATOM 610 C GLU A 40 4.494 15.157 -19.928 1.00 74.42 C ATOM 611 O GLU A 40 4.480 13.962 -20.228 1.00 63.34 O ATOM 612 CB GLU A 40 6.661 15.991 -20.861 1.00 71.01 C ATOM 613 CG GLU A 40 5.947 16.672 -22.016 1.00 74.04 C ATOM 614 CD GLU A 40 5.447 15.688 -23.056 1.00 22.14 C ATOM 615 OE1 GLU A 40 4.438 15.003 -22.787 1.00 21.23 O ATOM 616 OE2 GLU A 40 6.064 15.603 -24.137 1.00 53.11 O ATOM 0 H GLU A 40 7.163 14.424 -18.908 1.00 42.50 H new ATOM 0 HA GLU A 40 5.576 16.862 -19.224 1.00 40.33 H new ATOM 0 HB2 GLU A 40 7.565 16.552 -20.623 1.00 71.01 H new ATOM 0 HB3 GLU A 40 6.977 14.997 -21.176 1.00 71.01 H new ATOM 0 HG2 GLU A 40 5.104 17.246 -21.630 1.00 74.04 H new ATOM 0 HG3 GLU A 40 6.625 17.382 -22.490 1.00 74.04 H new ATOM 623 N TYR A 41 3.396 15.901 -19.870 1.00 63.40 N ATOM 624 CA TYR A 41 2.080 15.346 -20.159 1.00 32.03 C ATOM 625 C TYR A 41 1.231 16.336 -20.950 1.00 53.03 C ATOM 626 O TYR A 41 1.054 17.483 -20.543 1.00 33.02 O ATOM 627 CB TYR A 41 1.365 14.970 -18.859 1.00 62.41 C ATOM 628 CG TYR A 41 -0.075 14.558 -19.058 1.00 2.01 C ATOM 629 CD1 TYR A 41 -1.088 15.508 -19.114 1.00 3.15 C ATOM 630 CD2 TYR A 41 -0.425 13.219 -19.187 1.00 72.15 C ATOM 631 CE1 TYR A 41 -2.407 15.136 -19.294 1.00 52.10 C ATOM 632 CE2 TYR A 41 -1.740 12.839 -19.369 1.00 50.44 C ATOM 633 CZ TYR A 41 -2.728 13.801 -19.423 1.00 22.33 C ATOM 634 OH TYR A 41 -4.039 13.425 -19.602 1.00 1.42 O ATOM 0 H TYR A 41 3.391 16.891 -19.625 1.00 63.40 H new ATOM 0 HA TYR A 41 2.218 14.450 -20.764 1.00 32.03 H new ATOM 0 HB2 TYR A 41 1.905 14.153 -18.380 1.00 62.41 H new ATOM 0 HB3 TYR A 41 1.400 15.819 -18.176 1.00 62.41 H new ATOM 0 HD1 TYR A 41 -0.840 16.555 -19.015 1.00 3.15 H new ATOM 0 HD2 TYR A 41 0.345 12.463 -19.144 1.00 72.15 H new ATOM 0 HE1 TYR A 41 -3.182 15.887 -19.333 1.00 52.10 H new ATOM 0 HE2 TYR A 41 -1.994 11.794 -19.469 1.00 50.44 H new ATOM 0 HH TYR A 41 -4.092 12.449 -19.676 1.00 1.42 H new ATOM 644 N ASN A 42 0.709 15.883 -22.085 1.00 74.01 N ATOM 645 CA ASN A 42 -0.121 16.728 -22.936 1.00 13.34 C ATOM 646 C ASN A 42 0.608 18.017 -23.298 1.00 50.22 C ATOM 647 O ASN A 42 -0.008 19.074 -23.429 1.00 63.43 O ATOM 648 CB ASN A 42 -1.440 17.054 -22.234 1.00 4.01 C ATOM 649 CG ASN A 42 -2.443 15.921 -22.331 1.00 1.43 C ATOM 650 OD1 ASN A 42 -2.070 14.758 -22.485 1.00 61.22 O ATOM 651 ND2 ASN A 42 -3.726 16.256 -22.243 1.00 72.23 N ATOM 0 H ASN A 42 0.846 14.935 -22.437 1.00 74.01 H new ATOM 0 HA ASN A 42 -0.332 16.181 -23.855 1.00 13.34 H new ATOM 0 HB2 ASN A 42 -1.245 17.274 -21.184 1.00 4.01 H new ATOM 0 HB3 ASN A 42 -1.869 17.954 -22.674 1.00 4.01 H new ATOM 0 HD21 ASN A 42 -4.446 15.536 -22.303 1.00 72.23 H new ATOM 0 HD22 ASN A 42 -3.990 17.233 -22.115 1.00 72.23 H new ATOM 658 N GLY A 43 1.924 17.922 -23.461 1.00 31.32 N ATOM 659 CA GLY A 43 2.716 19.088 -23.807 1.00 64.31 C ATOM 660 C GLY A 43 2.882 20.043 -22.641 1.00 12.32 C ATOM 661 O GLY A 43 3.146 21.230 -22.834 1.00 35.41 O ATOM 0 H GLY A 43 2.456 17.058 -23.360 1.00 31.32 H new ATOM 0 HA2 GLY A 43 3.699 18.767 -24.152 1.00 64.31 H new ATOM 0 HA3 GLY A 43 2.242 19.612 -24.637 1.00 64.31 H new ATOM 665 N LYS A 44 2.726 19.525 -21.428 1.00 22.12 N ATOM 666 CA LYS A 44 2.860 20.339 -20.225 1.00 4.51 C ATOM 667 C LYS A 44 3.977 19.810 -19.331 1.00 14.51 C ATOM 668 O LYS A 44 4.668 18.854 -19.685 1.00 74.43 O ATOM 669 CB LYS A 44 1.540 20.362 -19.451 1.00 22.44 C ATOM 670 CG LYS A 44 0.403 21.025 -20.207 1.00 14.45 C ATOM 671 CD LYS A 44 -0.415 21.933 -19.304 1.00 10.14 C ATOM 672 CE LYS A 44 -1.184 22.971 -20.106 1.00 31.04 C ATOM 673 NZ LYS A 44 -2.621 22.608 -20.250 1.00 13.11 N ATOM 0 H LYS A 44 2.507 18.545 -21.251 1.00 22.12 H new ATOM 0 HA LYS A 44 3.113 21.354 -20.530 1.00 4.51 H new ATOM 0 HB2 LYS A 44 1.254 19.339 -19.206 1.00 22.44 H new ATOM 0 HB3 LYS A 44 1.691 20.885 -18.507 1.00 22.44 H new ATOM 0 HG2 LYS A 44 0.807 21.605 -21.037 1.00 14.45 H new ATOM 0 HG3 LYS A 44 -0.244 20.260 -20.637 1.00 14.45 H new ATOM 0 HD2 LYS A 44 -1.113 21.333 -18.719 1.00 10.14 H new ATOM 0 HD3 LYS A 44 0.245 22.434 -18.596 1.00 10.14 H new ATOM 0 HE2 LYS A 44 -1.102 23.942 -19.617 1.00 31.04 H new ATOM 0 HE3 LYS A 44 -0.734 23.073 -21.094 1.00 31.04 H new ATOM 0 HZ1 LYS A 44 -3.110 23.341 -20.803 1.00 13.11 H new ATOM 0 HZ2 LYS A 44 -2.701 21.694 -20.739 1.00 13.11 H new ATOM 0 HZ3 LYS A 44 -3.057 22.536 -19.308 1.00 13.11 H new ATOM 687 N LEU A 45 4.147 20.435 -18.171 1.00 12.50 N ATOM 688 CA LEU A 45 5.179 20.025 -17.225 1.00 54.52 C ATOM 689 C LEU A 45 4.666 20.105 -15.792 1.00 71.53 C ATOM 690 O LEU A 45 4.428 21.193 -15.267 1.00 43.22 O ATOM 691 CB LEU A 45 6.422 20.903 -17.385 1.00 51.44 C ATOM 692 CG LEU A 45 7.456 20.423 -18.403 1.00 74.33 C ATOM 693 CD1 LEU A 45 8.632 21.385 -18.465 1.00 24.30 C ATOM 694 CD2 LEU A 45 7.932 19.019 -18.058 1.00 22.51 C ATOM 0 H LEU A 45 3.584 21.227 -17.863 1.00 12.50 H new ATOM 0 HA LEU A 45 5.443 18.989 -17.439 1.00 54.52 H new ATOM 0 HB2 LEU A 45 6.100 21.905 -17.669 1.00 51.44 H new ATOM 0 HB3 LEU A 45 6.910 20.988 -16.414 1.00 51.44 H new ATOM 0 HG LEU A 45 6.984 20.395 -19.385 1.00 74.33 H new ATOM 0 HD11 LEU A 45 9.357 21.026 -19.195 1.00 24.30 H new ATOM 0 HD12 LEU A 45 8.279 22.373 -18.760 1.00 24.30 H new ATOM 0 HD13 LEU A 45 9.104 21.446 -17.484 1.00 24.30 H new ATOM 0 HD21 LEU A 45 8.668 18.693 -18.793 1.00 22.51 H new ATOM 0 HD22 LEU A 45 8.386 19.022 -17.067 1.00 22.51 H new ATOM 0 HD23 LEU A 45 7.083 18.335 -18.066 1.00 22.51 H new ATOM 706 N TYR A 46 4.502 18.947 -15.162 1.00 54.45 N ATOM 707 CA TYR A 46 4.018 18.886 -13.789 1.00 2.03 C ATOM 708 C TYR A 46 5.089 18.326 -12.857 1.00 45.22 C ATOM 709 O TYR A 46 5.970 17.580 -13.284 1.00 32.44 O ATOM 710 CB TYR A 46 2.756 18.026 -13.708 1.00 10.20 C ATOM 711 CG TYR A 46 1.623 18.528 -14.574 1.00 73.35 C ATOM 712 CD1 TYR A 46 0.764 19.523 -14.122 1.00 15.44 C ATOM 713 CD2 TYR A 46 1.413 18.010 -15.847 1.00 62.31 C ATOM 714 CE1 TYR A 46 -0.271 19.984 -14.911 1.00 3.34 C ATOM 715 CE2 TYR A 46 0.381 18.467 -16.643 1.00 24.10 C ATOM 716 CZ TYR A 46 -0.460 19.454 -16.170 1.00 40.05 C ATOM 717 OH TYR A 46 -1.489 19.912 -16.959 1.00 23.14 O ATOM 0 H TYR A 46 4.697 18.038 -15.581 1.00 54.45 H new ATOM 0 HA TYR A 46 3.779 19.901 -13.470 1.00 2.03 H new ATOM 0 HB2 TYR A 46 3.002 17.006 -14.003 1.00 10.20 H new ATOM 0 HB3 TYR A 46 2.420 17.986 -12.672 1.00 10.20 H new ATOM 0 HD1 TYR A 46 0.909 19.942 -13.137 1.00 15.44 H new ATOM 0 HD2 TYR A 46 2.068 17.237 -16.220 1.00 62.31 H new ATOM 0 HE1 TYR A 46 -0.930 20.757 -14.544 1.00 3.34 H new ATOM 0 HE2 TYR A 46 0.233 18.054 -17.630 1.00 24.10 H new ATOM 0 HH TYR A 46 -1.833 20.753 -16.593 1.00 23.14 H new ATOM 727 N LYS A 47 5.005 18.691 -11.583 1.00 61.33 N ATOM 728 CA LYS A 47 5.965 18.226 -10.588 1.00 41.24 C ATOM 729 C LYS A 47 5.249 17.672 -9.360 1.00 31.41 C ATOM 730 O LYS A 47 4.471 18.373 -8.715 1.00 31.10 O ATOM 731 CB LYS A 47 6.898 19.366 -10.177 1.00 51.25 C ATOM 732 CG LYS A 47 7.775 19.034 -8.982 1.00 43.43 C ATOM 733 CD LYS A 47 9.122 19.732 -9.068 1.00 63.31 C ATOM 734 CE LYS A 47 9.209 20.898 -8.095 1.00 2.52 C ATOM 735 NZ LYS A 47 10.510 21.613 -8.200 1.00 22.10 N ATOM 0 H LYS A 47 4.281 19.308 -11.214 1.00 61.33 H new ATOM 0 HA LYS A 47 6.555 17.426 -11.035 1.00 41.24 H new ATOM 0 HB2 LYS A 47 7.534 19.626 -11.023 1.00 51.25 H new ATOM 0 HB3 LYS A 47 6.300 20.247 -9.945 1.00 51.25 H new ATOM 0 HG2 LYS A 47 7.268 19.331 -8.064 1.00 43.43 H new ATOM 0 HG3 LYS A 47 7.926 17.956 -8.928 1.00 43.43 H new ATOM 0 HD2 LYS A 47 9.917 19.018 -8.854 1.00 63.31 H new ATOM 0 HD3 LYS A 47 9.282 20.092 -10.084 1.00 63.31 H new ATOM 0 HE2 LYS A 47 8.395 21.596 -8.291 1.00 2.52 H new ATOM 0 HE3 LYS A 47 9.077 20.532 -7.077 1.00 2.52 H new ATOM 0 HZ1 LYS A 47 10.529 22.400 -7.521 1.00 22.10 H new ATOM 0 HZ2 LYS A 47 11.286 20.954 -7.988 1.00 22.10 H new ATOM 0 HZ3 LYS A 47 10.625 21.985 -9.164 1.00 22.10 H new ATOM 749 N ALA A 48 5.521 16.410 -9.042 1.00 41.23 N ATOM 750 CA ALA A 48 4.906 15.764 -7.888 1.00 51.14 C ATOM 751 C ALA A 48 5.326 16.444 -6.590 1.00 71.24 C ATOM 752 O ALA A 48 6.500 16.426 -6.219 1.00 23.54 O ATOM 753 CB ALA A 48 5.270 14.288 -7.855 1.00 51.10 C ATOM 0 H ALA A 48 6.162 15.815 -9.567 1.00 41.23 H new ATOM 0 HA ALA A 48 3.824 15.858 -7.983 1.00 51.14 H new ATOM 0 HB1 ALA A 48 4.805 13.818 -6.989 1.00 51.10 H new ATOM 0 HB2 ALA A 48 4.914 13.805 -8.765 1.00 51.10 H new ATOM 0 HB3 ALA A 48 6.353 14.182 -7.787 1.00 51.10 H new ATOM 759 N LYS A 49 4.361 17.044 -5.903 1.00 43.31 N ATOM 760 CA LYS A 49 4.629 17.731 -4.645 1.00 1.34 C ATOM 761 C LYS A 49 5.226 16.772 -3.619 1.00 61.42 C ATOM 762 O LYS A 49 6.219 17.090 -2.964 1.00 30.43 O ATOM 763 CB LYS A 49 3.342 18.348 -4.092 1.00 40.14 C ATOM 764 CG LYS A 49 2.540 19.112 -5.131 1.00 25.34 C ATOM 765 CD LYS A 49 1.580 20.094 -4.481 1.00 41.45 C ATOM 766 CE LYS A 49 1.573 21.431 -5.209 1.00 53.20 C ATOM 767 NZ LYS A 49 0.956 22.508 -4.386 1.00 13.23 N ATOM 0 H LYS A 49 3.384 17.069 -6.196 1.00 43.31 H new ATOM 0 HA LYS A 49 5.351 18.524 -4.840 1.00 1.34 H new ATOM 0 HB2 LYS A 49 2.720 17.557 -3.674 1.00 40.14 H new ATOM 0 HB3 LYS A 49 3.594 19.021 -3.273 1.00 40.14 H new ATOM 0 HG2 LYS A 49 3.219 19.649 -5.793 1.00 25.34 H new ATOM 0 HG3 LYS A 49 1.981 18.410 -5.749 1.00 25.34 H new ATOM 0 HD2 LYS A 49 0.574 19.674 -4.479 1.00 41.45 H new ATOM 0 HD3 LYS A 49 1.864 20.247 -3.440 1.00 41.45 H new ATOM 0 HE2 LYS A 49 2.595 21.710 -5.465 1.00 53.20 H new ATOM 0 HE3 LYS A 49 1.025 21.331 -6.146 1.00 53.20 H new ATOM 0 HZ1 LYS A 49 0.970 23.402 -4.917 1.00 13.23 H new ATOM 0 HZ2 LYS A 49 -0.027 22.254 -4.163 1.00 13.23 H new ATOM 0 HZ3 LYS A 49 1.494 22.621 -3.503 1.00 13.23 H new ATOM 781 N TYR A 50 4.617 15.599 -3.487 1.00 63.03 N ATOM 782 CA TYR A 50 5.089 14.596 -2.541 1.00 5.24 C ATOM 783 C TYR A 50 4.933 13.191 -3.115 1.00 33.34 C ATOM 784 O TYR A 50 4.336 13.003 -4.174 1.00 5.02 O ATOM 785 CB TYR A 50 4.322 14.708 -1.222 1.00 33.24 C ATOM 786 CG TYR A 50 2.919 14.145 -1.287 1.00 72.43 C ATOM 787 CD1 TYR A 50 1.976 14.679 -2.156 1.00 3.45 C ATOM 788 CD2 TYR A 50 2.540 13.079 -0.481 1.00 25.04 C ATOM 789 CE1 TYR A 50 0.694 14.169 -2.218 1.00 24.04 C ATOM 790 CE2 TYR A 50 1.260 12.562 -0.538 1.00 32.13 C ATOM 791 CZ TYR A 50 0.341 13.110 -1.406 1.00 52.42 C ATOM 792 OH TYR A 50 -0.936 12.599 -1.467 1.00 33.24 O ATOM 0 H TYR A 50 3.796 15.320 -4.023 1.00 63.03 H new ATOM 0 HA TYR A 50 6.147 14.778 -2.355 1.00 5.24 H new ATOM 0 HB2 TYR A 50 4.878 14.187 -0.443 1.00 33.24 H new ATOM 0 HB3 TYR A 50 4.270 15.757 -0.929 1.00 33.24 H new ATOM 0 HD1 TYR A 50 2.250 15.507 -2.794 1.00 3.45 H new ATOM 0 HD2 TYR A 50 3.257 12.647 0.201 1.00 25.04 H new ATOM 0 HE1 TYR A 50 -0.028 14.596 -2.898 1.00 24.04 H new ATOM 0 HE2 TYR A 50 0.981 11.732 0.095 1.00 32.13 H new ATOM 0 HH TYR A 50 -1.022 11.856 -0.833 1.00 33.24 H new ATOM 802 N TRP A 51 5.476 12.207 -2.407 1.00 25.15 N ATOM 803 CA TRP A 51 5.398 10.818 -2.844 1.00 12.14 C ATOM 804 C TRP A 51 3.961 10.433 -3.183 1.00 71.33 C ATOM 805 O TRP A 51 3.102 10.366 -2.304 1.00 64.14 O ATOM 806 CB TRP A 51 5.945 9.888 -1.760 1.00 24.45 C ATOM 807 CG TRP A 51 6.731 8.735 -2.306 1.00 44.31 C ATOM 808 CD1 TRP A 51 7.991 8.778 -2.831 1.00 70.13 C ATOM 809 CD2 TRP A 51 6.308 7.370 -2.383 1.00 32.23 C ATOM 810 NE1 TRP A 51 8.377 7.521 -3.231 1.00 24.12 N ATOM 811 CE2 TRP A 51 7.363 6.639 -2.965 1.00 0.32 C ATOM 812 CE3 TRP A 51 5.143 6.692 -2.015 1.00 1.24 C ATOM 813 CZ2 TRP A 51 7.284 5.267 -3.187 1.00 41.53 C ATOM 814 CZ3 TRP A 51 5.066 5.330 -2.236 1.00 41.44 C ATOM 815 CH2 TRP A 51 6.130 4.629 -2.818 1.00 64.03 C ATOM 0 H TRP A 51 5.975 12.345 -1.528 1.00 25.15 H new ATOM 0 HA TRP A 51 6.005 10.713 -3.743 1.00 12.14 H new ATOM 0 HB2 TRP A 51 6.579 10.463 -1.085 1.00 24.45 H new ATOM 0 HB3 TRP A 51 5.114 9.504 -1.168 1.00 24.45 H new ATOM 0 HD1 TRP A 51 8.595 9.669 -2.919 1.00 70.13 H new ATOM 0 HE1 TRP A 51 9.273 7.283 -3.657 1.00 24.12 H new ATOM 0 HE3 TRP A 51 4.317 7.223 -1.566 1.00 1.24 H new ATOM 0 HZ2 TRP A 51 8.104 4.725 -3.634 1.00 41.53 H new ATOM 0 HZ3 TRP A 51 4.170 4.797 -1.955 1.00 41.44 H new ATOM 0 HH2 TRP A 51 6.038 3.565 -2.979 1.00 64.03 H new ATOM 826 N THR A 52 3.708 10.181 -4.464 1.00 33.12 N ATOM 827 CA THR A 52 2.376 9.804 -4.918 1.00 14.34 C ATOM 828 C THR A 52 2.431 9.128 -6.284 1.00 35.43 C ATOM 829 O THR A 52 3.360 9.349 -7.061 1.00 60.12 O ATOM 830 CB THR A 52 1.443 11.027 -5.002 1.00 64.34 C ATOM 831 OG1 THR A 52 1.575 11.824 -3.820 1.00 41.54 O ATOM 832 CG2 THR A 52 -0.005 10.594 -5.170 1.00 34.33 C ATOM 0 H THR A 52 4.408 10.231 -5.204 1.00 33.12 H new ATOM 0 HA THR A 52 1.979 9.103 -4.183 1.00 14.34 H new ATOM 0 HB THR A 52 1.731 11.617 -5.872 1.00 64.34 H new ATOM 0 HG1 THR A 52 0.772 12.374 -3.705 1.00 41.54 H new ATOM 0 HG21 THR A 52 -0.644 11.475 -5.227 1.00 34.33 H new ATOM 0 HG22 THR A 52 -0.107 10.012 -6.086 1.00 34.33 H new ATOM 0 HG23 THR A 52 -0.304 9.984 -4.318 1.00 34.33 H new ATOM 840 N THR A 53 1.431 8.300 -6.570 1.00 52.42 N ATOM 841 CA THR A 53 1.367 7.590 -7.842 1.00 65.24 C ATOM 842 C THR A 53 0.006 7.774 -8.505 1.00 34.42 C ATOM 843 O THR A 53 -0.995 7.220 -8.052 1.00 13.14 O ATOM 844 CB THR A 53 1.638 6.085 -7.659 1.00 52.42 C ATOM 845 OG1 THR A 53 0.629 5.503 -6.825 1.00 51.35 O ATOM 846 CG2 THR A 53 3.009 5.853 -7.042 1.00 43.11 C ATOM 0 H THR A 53 0.654 8.105 -5.938 1.00 52.42 H new ATOM 0 HA THR A 53 2.140 8.015 -8.482 1.00 65.24 H new ATOM 0 HB THR A 53 1.614 5.612 -8.641 1.00 52.42 H new ATOM 0 HG1 THR A 53 -0.233 5.932 -7.007 1.00 51.35 H new ATOM 0 HG21 THR A 53 3.178 4.783 -6.922 1.00 43.11 H new ATOM 0 HG22 THR A 53 3.777 6.271 -7.693 1.00 43.11 H new ATOM 0 HG23 THR A 53 3.056 6.339 -6.067 1.00 43.11 H new ATOM 854 N SER A 54 -0.022 8.552 -9.582 1.00 61.22 N ATOM 855 CA SER A 54 -1.260 8.811 -10.306 1.00 12.41 C ATOM 856 C SER A 54 -1.019 9.762 -11.474 1.00 65.44 C ATOM 857 O SER A 54 -0.115 10.597 -11.450 1.00 71.35 O ATOM 858 CB SER A 54 -2.314 9.398 -9.364 1.00 54.12 C ATOM 859 OG SER A 54 -3.245 8.407 -8.960 1.00 63.53 O ATOM 0 H SER A 54 0.799 9.014 -9.972 1.00 61.22 H new ATOM 0 HA SER A 54 -1.624 7.863 -10.702 1.00 12.41 H new ATOM 0 HB2 SER A 54 -1.826 9.823 -8.487 1.00 54.12 H new ATOM 0 HB3 SER A 54 -2.839 10.213 -9.863 1.00 54.12 H new ATOM 0 HG SER A 54 -2.772 7.681 -8.502 1.00 63.53 H new ATOM 865 N PRO A 55 -1.848 9.635 -12.521 1.00 74.43 N ATOM 866 CA PRO A 55 -1.745 10.476 -13.718 1.00 35.14 C ATOM 867 C PRO A 55 -2.150 11.920 -13.449 1.00 63.33 C ATOM 868 O PRO A 55 -2.964 12.209 -12.572 1.00 3.44 O ATOM 869 CB PRO A 55 -2.722 9.819 -14.696 1.00 40.22 C ATOM 870 CG PRO A 55 -3.711 9.116 -13.831 1.00 62.53 C ATOM 871 CD PRO A 55 -2.948 8.662 -12.617 1.00 52.10 C ATOM 0 HA PRO A 55 -0.722 10.534 -14.089 1.00 35.14 H new ATOM 0 HB2 PRO A 55 -3.208 10.562 -15.329 1.00 40.22 H new ATOM 0 HB3 PRO A 55 -2.210 9.121 -15.359 1.00 40.22 H new ATOM 0 HG2 PRO A 55 -4.528 9.781 -13.552 1.00 62.53 H new ATOM 0 HG3 PRO A 55 -4.154 8.268 -14.354 1.00 62.53 H new ATOM 0 HD2 PRO A 55 -3.572 8.672 -11.723 1.00 52.10 H new ATOM 0 HD3 PRO A 55 -2.575 7.644 -12.734 1.00 52.10 H new ATOM 879 N PRO A 56 -1.569 12.852 -14.219 1.00 54.32 N ATOM 880 CA PRO A 56 -1.855 14.283 -14.083 1.00 45.41 C ATOM 881 C PRO A 56 -3.265 14.639 -14.544 1.00 2.42 C ATOM 882 O PRO A 56 -3.715 14.191 -15.598 1.00 15.23 O ATOM 883 CB PRO A 56 -0.813 14.942 -14.991 1.00 1.43 C ATOM 884 CG PRO A 56 -0.477 13.898 -15.999 1.00 70.44 C ATOM 885 CD PRO A 56 -0.589 12.580 -15.284 1.00 53.24 C ATOM 0 HA PRO A 56 -1.804 14.611 -13.045 1.00 45.41 H new ATOM 0 HB2 PRO A 56 -1.212 15.838 -15.467 1.00 1.43 H new ATOM 0 HB3 PRO A 56 0.069 15.246 -14.427 1.00 1.43 H new ATOM 0 HG2 PRO A 56 -1.160 13.941 -16.847 1.00 70.44 H new ATOM 0 HG3 PRO A 56 0.529 14.044 -16.392 1.00 70.44 H new ATOM 0 HD2 PRO A 56 -0.930 11.789 -15.951 1.00 53.24 H new ATOM 0 HD3 PRO A 56 0.370 12.261 -14.876 1.00 53.24 H new ATOM 893 N SER A 57 -3.957 15.447 -13.747 1.00 62.14 N ATOM 894 CA SER A 57 -5.317 15.860 -14.073 1.00 1.32 C ATOM 895 C SER A 57 -5.884 16.767 -12.985 1.00 3.32 C ATOM 896 O SER A 57 -6.075 17.965 -13.196 1.00 32.41 O ATOM 897 CB SER A 57 -6.216 14.635 -14.252 1.00 30.14 C ATOM 898 OG SER A 57 -5.864 13.607 -13.343 1.00 23.34 O ATOM 0 H SER A 57 -3.599 15.828 -12.872 1.00 62.14 H new ATOM 0 HA SER A 57 -5.287 16.419 -15.009 1.00 1.32 H new ATOM 0 HB2 SER A 57 -7.257 14.919 -14.099 1.00 30.14 H new ATOM 0 HB3 SER A 57 -6.133 14.265 -15.274 1.00 30.14 H new ATOM 0 HG SER A 57 -6.454 12.836 -13.477 1.00 23.34 H new ATOM 904 N ASP A 58 -6.153 16.185 -11.820 1.00 60.14 N ATOM 905 CA ASP A 58 -6.698 16.939 -10.697 1.00 45.42 C ATOM 906 C ASP A 58 -6.059 16.497 -9.384 1.00 53.45 C ATOM 907 O ASP A 58 -6.187 15.341 -8.980 1.00 4.24 O ATOM 908 CB ASP A 58 -8.215 16.764 -10.626 1.00 13.44 C ATOM 909 CG ASP A 58 -8.965 17.970 -11.156 1.00 62.40 C ATOM 910 OD1 ASP A 58 -8.599 18.464 -12.243 1.00 25.20 O ATOM 911 OD2 ASP A 58 -9.915 18.422 -10.483 1.00 1.00 O ATOM 0 H ASP A 58 -6.002 15.194 -11.630 1.00 60.14 H new ATOM 0 HA ASP A 58 -6.469 17.993 -10.854 1.00 45.42 H new ATOM 0 HB2 ASP A 58 -8.503 15.882 -11.198 1.00 13.44 H new ATOM 0 HB3 ASP A 58 -8.508 16.584 -9.592 1.00 13.44 H new ATOM 916 N ASP A 59 -5.371 17.422 -8.725 1.00 43.34 N ATOM 917 CA ASP A 59 -4.712 17.128 -7.458 1.00 51.41 C ATOM 918 C ASP A 59 -5.415 17.835 -6.304 1.00 25.41 C ATOM 919 O ASP A 59 -4.999 18.903 -5.852 1.00 54.21 O ATOM 920 CB ASP A 59 -3.243 17.550 -7.513 1.00 31.10 C ATOM 921 CG ASP A 59 -3.017 18.743 -8.420 1.00 70.13 C ATOM 922 OD1 ASP A 59 -3.021 18.559 -9.655 1.00 65.03 O ATOM 923 OD2 ASP A 59 -2.836 19.862 -7.894 1.00 53.42 O ATOM 0 H ASP A 59 -5.255 18.383 -9.047 1.00 43.34 H new ATOM 0 HA ASP A 59 -4.766 16.053 -7.289 1.00 51.41 H new ATOM 0 HB2 ASP A 59 -2.900 17.792 -6.507 1.00 31.10 H new ATOM 0 HB3 ASP A 59 -2.640 16.712 -7.863 1.00 31.10 H new ATOM 928 N PRO A 60 -6.506 17.229 -5.813 1.00 13.23 N ATOM 929 CA PRO A 60 -7.289 17.783 -4.705 1.00 4.43 C ATOM 930 C PRO A 60 -6.540 17.723 -3.378 1.00 50.04 C ATOM 931 O PRO A 60 -6.942 18.351 -2.399 1.00 63.33 O ATOM 932 CB PRO A 60 -8.528 16.884 -4.661 1.00 72.45 C ATOM 933 CG PRO A 60 -8.080 15.595 -5.260 1.00 15.21 C ATOM 934 CD PRO A 60 -7.059 15.955 -6.303 1.00 21.31 C ATOM 0 HA PRO A 60 -7.516 18.838 -4.855 1.00 4.43 H new ATOM 0 HB2 PRO A 60 -8.880 16.745 -3.639 1.00 72.45 H new ATOM 0 HB3 PRO A 60 -9.353 17.318 -5.226 1.00 72.45 H new ATOM 0 HG2 PRO A 60 -7.649 14.941 -4.502 1.00 15.21 H new ATOM 0 HG3 PRO A 60 -8.919 15.059 -5.704 1.00 15.21 H new ATOM 0 HD2 PRO A 60 -6.288 15.190 -6.392 1.00 21.31 H new ATOM 0 HD3 PRO A 60 -7.513 16.066 -7.288 1.00 21.31 H new ATOM 942 N TYR A 61 -5.449 16.965 -3.354 1.00 52.42 N ATOM 943 CA TYR A 61 -4.645 16.822 -2.147 1.00 32.14 C ATOM 944 C TYR A 61 -3.270 17.456 -2.330 1.00 3.00 C ATOM 945 O TYR A 61 -2.468 17.510 -1.398 1.00 4.45 O ATOM 946 CB TYR A 61 -4.492 15.344 -1.782 1.00 44.11 C ATOM 947 CG TYR A 61 -4.692 14.409 -2.953 1.00 54.20 C ATOM 948 CD1 TYR A 61 -3.779 14.370 -4.000 1.00 13.41 C ATOM 949 CD2 TYR A 61 -5.793 13.563 -3.012 1.00 54.32 C ATOM 950 CE1 TYR A 61 -3.958 13.517 -5.072 1.00 52.01 C ATOM 951 CE2 TYR A 61 -5.978 12.706 -4.080 1.00 2.25 C ATOM 952 CZ TYR A 61 -5.059 12.687 -5.107 1.00 71.20 C ATOM 953 OH TYR A 61 -5.240 11.835 -6.173 1.00 44.40 O ATOM 0 H TYR A 61 -5.102 16.440 -4.157 1.00 52.42 H new ATOM 0 HA TYR A 61 -5.159 17.339 -1.336 1.00 32.14 H new ATOM 0 HB2 TYR A 61 -3.498 15.182 -1.364 1.00 44.11 H new ATOM 0 HB3 TYR A 61 -5.211 15.095 -1.001 1.00 44.11 H new ATOM 0 HD1 TYR A 61 -2.915 15.017 -3.975 1.00 13.41 H new ATOM 0 HD2 TYR A 61 -6.516 13.576 -2.210 1.00 54.32 H new ATOM 0 HE1 TYR A 61 -3.240 13.500 -5.878 1.00 52.01 H new ATOM 0 HE2 TYR A 61 -6.839 12.054 -4.110 1.00 2.25 H new ATOM 0 HH TYR A 61 -6.063 11.319 -6.043 1.00 44.40 H new ATOM 963 N GLY A 62 -3.004 17.938 -3.541 1.00 60.41 N ATOM 964 CA GLY A 62 -1.726 18.563 -3.826 1.00 23.22 C ATOM 965 C GLY A 62 -0.639 17.551 -4.129 1.00 34.33 C ATOM 966 O GLY A 62 0.448 17.606 -3.555 1.00 2.21 O ATOM 0 H GLY A 62 -3.651 17.907 -4.329 1.00 60.41 H new ATOM 0 HA2 GLY A 62 -1.837 19.238 -4.675 1.00 23.22 H new ATOM 0 HA3 GLY A 62 -1.424 19.171 -2.973 1.00 23.22 H new ATOM 970 N SER A 63 -0.934 16.622 -5.033 1.00 60.20 N ATOM 971 CA SER A 63 0.025 15.588 -5.407 1.00 0.12 C ATOM 972 C SER A 63 0.868 16.034 -6.598 1.00 44.40 C ATOM 973 O SER A 63 1.898 15.434 -6.903 1.00 44.25 O ATOM 974 CB SER A 63 -0.704 14.285 -5.744 1.00 21.32 C ATOM 975 OG SER A 63 -1.427 14.403 -6.956 1.00 63.21 O ATOM 0 H SER A 63 -1.828 16.564 -5.520 1.00 60.20 H new ATOM 0 HA SER A 63 0.687 15.417 -4.558 1.00 0.12 H new ATOM 0 HB2 SER A 63 0.017 13.472 -5.825 1.00 21.32 H new ATOM 0 HB3 SER A 63 -1.386 14.026 -4.934 1.00 21.32 H new ATOM 0 HG SER A 63 -0.811 14.321 -7.714 1.00 63.21 H new ATOM 981 N TRP A 64 0.422 17.092 -7.267 1.00 42.31 N ATOM 982 CA TRP A 64 1.134 17.619 -8.425 1.00 44.33 C ATOM 983 C TRP A 64 1.158 19.144 -8.401 1.00 21.23 C ATOM 984 O TRP A 64 0.333 19.776 -7.742 1.00 2.40 O ATOM 985 CB TRP A 64 0.481 17.129 -9.718 1.00 75.10 C ATOM 986 CG TRP A 64 0.858 15.722 -10.076 1.00 10.51 C ATOM 987 CD1 TRP A 64 0.089 14.604 -9.920 1.00 52.42 C ATOM 988 CD2 TRP A 64 2.094 15.285 -10.647 1.00 55.14 C ATOM 989 NE1 TRP A 64 0.774 13.497 -10.360 1.00 51.13 N ATOM 990 CE2 TRP A 64 2.007 13.888 -10.812 1.00 64.15 C ATOM 991 CE3 TRP A 64 3.267 15.936 -11.038 1.00 61.53 C ATOM 992 CZ2 TRP A 64 3.048 13.136 -11.349 1.00 32.15 C ATOM 993 CZ3 TRP A 64 4.301 15.187 -11.570 1.00 2.42 C ATOM 994 CH2 TRP A 64 4.185 13.799 -11.722 1.00 20.02 C ATOM 0 H TRP A 64 -0.429 17.601 -7.027 1.00 42.31 H new ATOM 0 HA TRP A 64 2.161 17.256 -8.384 1.00 44.33 H new ATOM 0 HB2 TRP A 64 -0.602 17.193 -9.617 1.00 75.10 H new ATOM 0 HB3 TRP A 64 0.765 17.793 -10.535 1.00 75.10 H new ATOM 0 HD1 TRP A 64 -0.910 14.592 -9.511 1.00 52.42 H new ATOM 0 HE1 TRP A 64 0.422 12.540 -10.352 1.00 51.13 H new ATOM 0 HE3 TRP A 64 3.365 17.006 -10.927 1.00 61.53 H new ATOM 0 HZ2 TRP A 64 2.961 12.066 -11.467 1.00 32.15 H new ATOM 0 HZ3 TRP A 64 5.213 15.680 -11.873 1.00 2.42 H new ATOM 0 HH2 TRP A 64 5.009 13.242 -12.142 1.00 20.02 H new ATOM 1005 N GLU A 65 2.110 19.728 -9.123 1.00 1.25 N ATOM 1006 CA GLU A 65 2.240 21.179 -9.182 1.00 23.01 C ATOM 1007 C GLU A 65 2.729 21.625 -10.557 1.00 72.55 C ATOM 1008 O GLU A 65 3.861 21.337 -10.949 1.00 5.34 O ATOM 1009 CB GLU A 65 3.205 21.671 -8.101 1.00 3.35 C ATOM 1010 CG GLU A 65 2.920 23.088 -7.631 1.00 2.34 C ATOM 1011 CD GLU A 65 3.911 23.567 -6.588 1.00 10.23 C ATOM 1012 OE1 GLU A 65 5.027 23.010 -6.530 1.00 4.05 O ATOM 1013 OE2 GLU A 65 3.569 24.499 -5.831 1.00 21.53 O ATOM 0 H GLU A 65 2.801 19.219 -9.674 1.00 1.25 H new ATOM 0 HA GLU A 65 1.256 21.614 -9.006 1.00 23.01 H new ATOM 0 HB2 GLU A 65 3.155 20.996 -7.246 1.00 3.35 H new ATOM 0 HB3 GLU A 65 4.224 21.623 -8.486 1.00 3.35 H new ATOM 0 HG2 GLU A 65 2.945 23.763 -8.487 1.00 2.34 H new ATOM 0 HG3 GLU A 65 1.912 23.134 -7.218 1.00 2.34 H new ATOM 1020 N TYR A 66 1.870 22.330 -11.284 1.00 32.32 N ATOM 1021 CA TYR A 66 2.213 22.814 -12.616 1.00 43.30 C ATOM 1022 C TYR A 66 3.284 23.898 -12.543 1.00 45.22 C ATOM 1023 O TYR A 66 3.040 24.995 -12.036 1.00 52.21 O ATOM 1024 CB TYR A 66 0.968 23.358 -13.321 1.00 33.35 C ATOM 1025 CG TYR A 66 1.281 24.211 -14.528 1.00 42.51 C ATOM 1026 CD1 TYR A 66 1.475 25.581 -14.404 1.00 75.15 C ATOM 1027 CD2 TYR A 66 1.380 23.647 -15.795 1.00 32.40 C ATOM 1028 CE1 TYR A 66 1.759 26.365 -15.505 1.00 53.42 C ATOM 1029 CE2 TYR A 66 1.666 24.423 -16.901 1.00 52.34 C ATOM 1030 CZ TYR A 66 1.854 25.782 -16.752 1.00 11.34 C ATOM 1031 OH TYR A 66 2.139 26.558 -17.851 1.00 44.13 O ATOM 0 H TYR A 66 0.931 22.579 -10.974 1.00 32.32 H new ATOM 0 HA TYR A 66 2.609 21.975 -13.188 1.00 43.30 H new ATOM 0 HB2 TYR A 66 0.341 22.522 -13.630 1.00 33.35 H new ATOM 0 HB3 TYR A 66 0.387 23.947 -12.611 1.00 33.35 H new ATOM 0 HD1 TYR A 66 1.402 26.041 -13.430 1.00 75.15 H new ATOM 0 HD2 TYR A 66 1.231 22.584 -15.916 1.00 32.40 H new ATOM 0 HE1 TYR A 66 1.906 27.429 -15.391 1.00 53.42 H new ATOM 0 HE2 TYR A 66 1.742 23.969 -17.878 1.00 52.34 H new ATOM 0 HH TYR A 66 1.765 26.138 -18.654 1.00 44.13 H new ATOM 1041 N LEU A 67 4.469 23.586 -13.053 1.00 33.01 N ATOM 1042 CA LEU A 67 5.579 24.533 -13.047 1.00 32.31 C ATOM 1043 C LEU A 67 5.717 25.217 -14.403 1.00 71.45 C ATOM 1044 O LEU A 67 6.112 26.380 -14.486 1.00 23.40 O ATOM 1045 CB LEU A 67 6.883 23.818 -12.689 1.00 3.13 C ATOM 1046 CG LEU A 67 6.786 22.751 -11.597 1.00 55.32 C ATOM 1047 CD1 LEU A 67 8.142 22.104 -11.361 1.00 2.12 C ATOM 1048 CD2 LEU A 67 6.248 23.354 -10.309 1.00 24.43 C ATOM 0 H LEU A 67 4.687 22.684 -13.476 1.00 33.01 H new ATOM 0 HA LEU A 67 5.371 25.295 -12.295 1.00 32.31 H new ATOM 0 HB2 LEU A 67 7.277 23.351 -13.591 1.00 3.13 H new ATOM 0 HB3 LEU A 67 7.610 24.567 -12.374 1.00 3.13 H new ATOM 0 HG LEU A 67 6.092 21.979 -11.930 1.00 55.32 H new ATOM 0 HD11 LEU A 67 8.053 21.348 -10.581 1.00 2.12 H new ATOM 0 HD12 LEU A 67 8.487 21.636 -12.283 1.00 2.12 H new ATOM 0 HD13 LEU A 67 8.859 22.864 -11.050 1.00 2.12 H new ATOM 0 HD21 LEU A 67 6.186 22.581 -9.543 1.00 24.43 H new ATOM 0 HD22 LEU A 67 6.916 24.146 -9.971 1.00 24.43 H new ATOM 0 HD23 LEU A 67 5.256 23.768 -10.488 1.00 24.43 H new ATOM 1060 N GLY A 68 5.388 24.489 -15.465 1.00 52.42 N ATOM 1061 CA GLY A 68 5.480 25.043 -16.803 1.00 52.41 C ATOM 1062 C GLY A 68 4.927 24.106 -17.859 1.00 73.52 C ATOM 1063 O GLY A 68 4.195 23.169 -17.543 1.00 13.03 O ATOM 0 H GLY A 68 5.059 23.524 -15.423 1.00 52.42 H new ATOM 0 HA2 GLY A 68 4.937 25.987 -16.840 1.00 52.41 H new ATOM 0 HA3 GLY A 68 6.523 25.266 -17.030 1.00 52.41 H new ATOM 1067 N GLU A 69 5.277 24.361 -19.116 1.00 12.34 N ATOM 1068 CA GLU A 69 4.808 23.533 -20.221 1.00 42.21 C ATOM 1069 C GLU A 69 5.975 23.074 -21.091 1.00 4.41 C ATOM 1070 O GLU A 69 7.036 23.697 -21.102 1.00 34.44 O ATOM 1071 CB GLU A 69 3.796 24.304 -21.071 1.00 22.31 C ATOM 1072 CG GLU A 69 2.373 23.787 -20.942 1.00 1.21 C ATOM 1073 CD GLU A 69 1.345 24.773 -21.464 1.00 15.13 C ATOM 1074 OE1 GLU A 69 1.250 25.885 -20.905 1.00 74.21 O ATOM 1075 OE2 GLU A 69 0.635 24.429 -22.433 1.00 50.13 O ATOM 0 H GLU A 69 5.883 25.133 -19.394 1.00 12.34 H new ATOM 0 HA GLU A 69 4.323 22.652 -19.801 1.00 42.21 H new ATOM 0 HB2 GLU A 69 3.819 25.355 -20.784 1.00 22.31 H new ATOM 0 HB3 GLU A 69 4.099 24.253 -22.117 1.00 22.31 H new ATOM 0 HG2 GLU A 69 2.281 22.848 -21.488 1.00 1.21 H new ATOM 0 HG3 GLU A 69 2.163 23.569 -19.895 1.00 1.21 H new ATOM 1082 N ALA A 70 5.769 21.981 -21.819 1.00 25.24 N ATOM 1083 CA ALA A 70 6.801 21.440 -22.693 1.00 32.33 C ATOM 1084 C ALA A 70 7.163 22.430 -23.795 1.00 11.34 C ATOM 1085 O ALA A 70 8.338 22.701 -24.035 1.00 43.05 O ATOM 1086 CB ALA A 70 6.344 20.120 -23.295 1.00 0.11 C ATOM 0 H ALA A 70 4.896 21.453 -21.820 1.00 25.24 H new ATOM 0 HA ALA A 70 7.694 21.263 -22.093 1.00 32.33 H new ATOM 0 HB1 ALA A 70 7.125 19.727 -23.946 1.00 0.11 H new ATOM 0 HB2 ALA A 70 6.144 19.406 -22.496 1.00 0.11 H new ATOM 0 HB3 ALA A 70 5.435 20.280 -23.875 1.00 0.11 H new