USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=14 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 30:sc= -0.554 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 127:sc= 2.09 USER MOD Single : A 34 ASN : amide:sc= -0.219 K(o=-0.22,f=-5.2!) USER MOD Single : A 35 GLN : amide:sc= -0.0027 X(o=-0.0027,f=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.446 K(o=-0.45,f=-2) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 30:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00541) USER MOD Single : A 49 LYS NZ :NH3+ -164:sc= -0.522 (180deg=-0.925) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot -25:sc= 0.144 USER MOD Single : A 53 THR OG1 : rot 17:sc= 1.03 USER MOD Single : A 54 SER OG : rot 180:sc= -0.551 USER MOD Single : A 57 SER OG : rot 57:sc= 0.771 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 75:sc= 0.0918 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 408 N TYR A 27 4.931 10.975 -18.796 1.00 74.25 N ATOM 409 CA TYR A 27 4.159 10.347 -17.731 1.00 30.43 C ATOM 410 C TYR A 27 3.975 8.856 -17.997 1.00 71.32 C ATOM 411 O TYR A 27 3.337 8.463 -18.973 1.00 44.42 O ATOM 412 CB TYR A 27 2.795 11.025 -17.593 1.00 53.24 C ATOM 413 CG TYR A 27 1.778 10.192 -16.846 1.00 63.21 C ATOM 414 CD1 TYR A 27 2.054 9.698 -15.577 1.00 21.42 C ATOM 415 CD2 TYR A 27 0.541 9.901 -17.408 1.00 34.15 C ATOM 416 CE1 TYR A 27 1.129 8.936 -14.890 1.00 11.32 C ATOM 417 CE2 TYR A 27 -0.391 9.140 -16.727 1.00 60.34 C ATOM 418 CZ TYR A 27 -0.093 8.661 -15.469 1.00 32.23 C ATOM 419 OH TYR A 27 -1.018 7.903 -14.788 1.00 54.04 O ATOM 0 HA TYR A 27 4.711 10.465 -16.799 1.00 30.43 H new ATOM 0 HB2 TYR A 27 2.922 11.977 -17.077 1.00 53.24 H new ATOM 0 HB3 TYR A 27 2.408 11.250 -18.587 1.00 53.24 H new ATOM 0 HD1 TYR A 27 3.008 9.914 -15.120 1.00 21.42 H new ATOM 0 HD2 TYR A 27 0.304 10.275 -18.393 1.00 34.15 H new ATOM 0 HE1 TYR A 27 1.361 8.558 -13.905 1.00 11.32 H new ATOM 0 HE2 TYR A 27 -1.348 8.922 -17.178 1.00 60.34 H new ATOM 0 HH TYR A 27 -0.904 8.037 -13.824 1.00 54.04 H new ATOM 429 N GLU A 28 4.539 8.031 -17.120 1.00 3.41 N ATOM 430 CA GLU A 28 4.437 6.583 -17.260 1.00 41.33 C ATOM 431 C GLU A 28 3.580 5.988 -16.146 1.00 71.33 C ATOM 432 O GLU A 28 3.980 5.934 -14.982 1.00 53.22 O ATOM 433 CB GLU A 28 5.830 5.948 -17.243 1.00 3.45 C ATOM 434 CG GLU A 28 6.177 5.212 -18.526 1.00 61.33 C ATOM 435 CD GLU A 28 5.670 3.784 -18.536 1.00 33.14 C ATOM 436 OE1 GLU A 28 5.709 3.133 -17.471 1.00 12.55 O ATOM 437 OE2 GLU A 28 5.233 3.317 -19.609 1.00 1.13 O ATOM 0 H GLU A 28 5.071 8.340 -16.306 1.00 3.41 H new ATOM 0 HA GLU A 28 3.959 6.368 -18.216 1.00 41.33 H new ATOM 0 HB2 GLU A 28 6.573 6.726 -17.068 1.00 3.45 H new ATOM 0 HB3 GLU A 28 5.893 5.252 -16.406 1.00 3.45 H new ATOM 0 HG2 GLU A 28 5.754 5.750 -19.374 1.00 61.33 H new ATOM 0 HG3 GLU A 28 7.259 5.210 -18.658 1.00 61.33 H new ATOM 444 N PRO A 29 2.374 5.530 -16.509 1.00 2.45 N ATOM 445 CA PRO A 29 1.435 4.930 -15.557 1.00 23.32 C ATOM 446 C PRO A 29 1.908 3.571 -15.054 1.00 15.32 C ATOM 447 O PRO A 29 2.230 2.684 -15.845 1.00 22.11 O ATOM 448 CB PRO A 29 0.148 4.781 -16.372 1.00 63.22 C ATOM 449 CG PRO A 29 0.604 4.699 -17.788 1.00 34.13 C ATOM 450 CD PRO A 29 1.832 5.562 -17.878 1.00 20.01 C ATOM 0 HA PRO A 29 1.319 5.540 -14.661 1.00 23.32 H new ATOM 0 HB2 PRO A 29 -0.403 3.887 -16.081 1.00 63.22 H new ATOM 0 HB3 PRO A 29 -0.518 5.630 -16.219 1.00 63.22 H new ATOM 0 HG2 PRO A 29 0.829 3.670 -18.066 1.00 34.13 H new ATOM 0 HG3 PRO A 29 -0.171 5.051 -18.469 1.00 34.13 H new ATOM 0 HD2 PRO A 29 2.546 5.170 -18.602 1.00 20.01 H new ATOM 0 HD3 PRO A 29 1.587 6.577 -18.189 1.00 20.01 H new ATOM 458 N GLY A 30 1.947 3.412 -13.735 1.00 11.34 N ATOM 459 CA GLY A 30 2.382 2.157 -13.150 1.00 1.40 C ATOM 460 C GLY A 30 3.770 2.247 -12.550 1.00 74.21 C ATOM 461 O GLY A 30 4.447 1.233 -12.378 1.00 70.34 O ATOM 0 H GLY A 30 1.685 4.131 -13.060 1.00 11.34 H new ATOM 0 HA2 GLY A 30 1.675 1.855 -12.378 1.00 1.40 H new ATOM 0 HA3 GLY A 30 2.370 1.380 -13.914 1.00 1.40 H new ATOM 465 N LYS A 31 4.197 3.464 -12.232 1.00 71.44 N ATOM 466 CA LYS A 31 5.515 3.685 -11.647 1.00 53.23 C ATOM 467 C LYS A 31 5.462 4.775 -10.582 1.00 62.13 C ATOM 468 O LYS A 31 5.152 5.929 -10.878 1.00 2.41 O ATOM 469 CB LYS A 31 6.521 4.068 -12.734 1.00 54.23 C ATOM 470 CG LYS A 31 7.800 3.248 -12.697 1.00 24.23 C ATOM 471 CD LYS A 31 9.027 4.136 -12.580 1.00 3.23 C ATOM 472 CE LYS A 31 9.585 4.134 -11.165 1.00 1.40 C ATOM 473 NZ LYS A 31 10.850 3.354 -11.069 1.00 11.15 N ATOM 0 H LYS A 31 3.649 4.313 -12.369 1.00 71.44 H new ATOM 0 HA LYS A 31 5.835 2.756 -11.175 1.00 53.23 H new ATOM 0 HB2 LYS A 31 6.051 3.949 -13.710 1.00 54.23 H new ATOM 0 HB3 LYS A 31 6.773 5.123 -12.628 1.00 54.23 H new ATOM 0 HG2 LYS A 31 7.767 2.558 -11.854 1.00 24.23 H new ATOM 0 HG3 LYS A 31 7.872 2.643 -13.601 1.00 24.23 H new ATOM 0 HD2 LYS A 31 9.793 3.792 -13.275 1.00 3.23 H new ATOM 0 HD3 LYS A 31 8.769 5.155 -12.869 1.00 3.23 H new ATOM 0 HE2 LYS A 31 9.766 5.160 -10.844 1.00 1.40 H new ATOM 0 HE3 LYS A 31 8.846 3.713 -10.484 1.00 1.40 H new ATOM 0 HZ1 LYS A 31 11.198 3.377 -10.089 1.00 11.15 H new ATOM 0 HZ2 LYS A 31 10.673 2.369 -11.351 1.00 11.15 H new ATOM 0 HZ3 LYS A 31 11.564 3.771 -11.700 1.00 11.15 H new ATOM 487 N GLU A 32 5.768 4.403 -9.343 1.00 75.03 N ATOM 488 CA GLU A 32 5.757 5.351 -8.236 1.00 44.32 C ATOM 489 C GLU A 32 6.514 6.625 -8.602 1.00 21.21 C ATOM 490 O GLU A 32 7.488 6.587 -9.354 1.00 13.14 O ATOM 491 CB GLU A 32 6.373 4.719 -6.986 1.00 55.34 C ATOM 492 CG GLU A 32 7.892 4.677 -7.012 1.00 0.03 C ATOM 493 CD GLU A 32 8.446 3.342 -6.555 1.00 70.40 C ATOM 494 OE1 GLU A 32 8.463 2.396 -7.368 1.00 10.12 O ATOM 495 OE2 GLU A 32 8.865 3.245 -5.382 1.00 53.13 O ATOM 0 H GLU A 32 6.027 3.452 -9.081 1.00 75.03 H new ATOM 0 HA GLU A 32 4.720 5.613 -8.027 1.00 44.32 H new ATOM 0 HB2 GLU A 32 6.048 5.278 -6.108 1.00 55.34 H new ATOM 0 HB3 GLU A 32 5.991 3.704 -6.876 1.00 55.34 H new ATOM 0 HG2 GLU A 32 8.240 4.883 -8.024 1.00 0.03 H new ATOM 0 HG3 GLU A 32 8.285 5.467 -6.372 1.00 0.03 H new ATOM 502 N TYR A 33 6.059 7.752 -8.064 1.00 12.52 N ATOM 503 CA TYR A 33 6.691 9.037 -8.336 1.00 31.32 C ATOM 504 C TYR A 33 6.974 9.789 -7.039 1.00 64.24 C ATOM 505 O TYR A 33 6.054 10.234 -6.354 1.00 60.51 O ATOM 506 CB TYR A 33 5.801 9.885 -9.246 1.00 14.42 C ATOM 507 CG TYR A 33 5.725 9.373 -10.666 1.00 75.24 C ATOM 508 CD1 TYR A 33 6.799 9.519 -11.537 1.00 61.41 C ATOM 509 CD2 TYR A 33 4.581 8.742 -11.139 1.00 60.34 C ATOM 510 CE1 TYR A 33 6.734 9.053 -12.835 1.00 62.23 C ATOM 511 CE2 TYR A 33 4.508 8.272 -12.436 1.00 74.20 C ATOM 512 CZ TYR A 33 5.587 8.431 -13.280 1.00 74.00 C ATOM 513 OH TYR A 33 5.520 7.965 -14.573 1.00 52.11 O ATOM 0 H TYR A 33 5.255 7.801 -7.438 1.00 12.52 H new ATOM 0 HA TYR A 33 7.639 8.848 -8.840 1.00 31.32 H new ATOM 0 HB2 TYR A 33 4.795 9.920 -8.827 1.00 14.42 H new ATOM 0 HB3 TYR A 33 6.177 10.908 -9.257 1.00 14.42 H new ATOM 0 HD1 TYR A 33 7.700 10.005 -11.192 1.00 61.41 H new ATOM 0 HD2 TYR A 33 3.734 8.617 -10.481 1.00 60.34 H new ATOM 0 HE1 TYR A 33 7.577 9.175 -13.498 1.00 62.23 H new ATOM 0 HE2 TYR A 33 3.611 7.783 -12.787 1.00 74.20 H new ATOM 0 HH TYR A 33 5.251 7.023 -14.568 1.00 52.11 H new ATOM 523 N ASN A 34 8.254 9.927 -6.710 1.00 52.30 N ATOM 524 CA ASN A 34 8.660 10.625 -5.496 1.00 61.45 C ATOM 525 C ASN A 34 8.572 12.137 -5.682 1.00 0.02 C ATOM 526 O ASN A 34 8.318 12.623 -6.784 1.00 15.43 O ATOM 527 CB ASN A 34 10.087 10.231 -5.109 1.00 33.41 C ATOM 528 CG ASN A 34 10.272 10.131 -3.607 1.00 13.30 C ATOM 529 OD1 ASN A 34 10.244 11.137 -2.898 1.00 14.24 O ATOM 530 ND2 ASN A 34 10.463 8.912 -3.115 1.00 33.32 N ATOM 0 H ASN A 34 9.028 9.565 -7.267 1.00 52.30 H new ATOM 0 HA ASN A 34 7.980 10.334 -4.696 1.00 61.45 H new ATOM 0 HB2 ASN A 34 10.334 9.273 -5.567 1.00 33.41 H new ATOM 0 HB3 ASN A 34 10.785 10.965 -5.510 1.00 33.41 H new ATOM 0 HD21 ASN A 34 10.594 8.782 -2.112 1.00 33.32 H new ATOM 0 HD22 ASN A 34 10.479 8.106 -3.740 1.00 33.32 H new ATOM 537 N GLN A 35 8.785 12.875 -4.597 1.00 54.22 N ATOM 538 CA GLN A 35 8.729 14.331 -4.642 1.00 2.11 C ATOM 539 C GLN A 35 9.845 14.892 -5.516 1.00 61.11 C ATOM 540 O GLN A 35 10.995 14.466 -5.422 1.00 15.13 O ATOM 541 CB GLN A 35 8.832 14.910 -3.229 1.00 12.31 C ATOM 542 CG GLN A 35 10.246 14.907 -2.672 1.00 70.14 C ATOM 543 CD GLN A 35 10.322 15.482 -1.271 1.00 54.30 C ATOM 544 OE1 GLN A 35 10.994 16.487 -1.037 1.00 45.33 O ATOM 545 NE2 GLN A 35 9.633 14.847 -0.331 1.00 14.12 N ATOM 0 H GLN A 35 8.998 12.489 -3.677 1.00 54.22 H new ATOM 0 HA GLN A 35 7.772 14.619 -5.077 1.00 2.11 H new ATOM 0 HB2 GLN A 35 8.455 15.933 -3.236 1.00 12.31 H new ATOM 0 HB3 GLN A 35 8.187 14.337 -2.563 1.00 12.31 H new ATOM 0 HG2 GLN A 35 10.627 13.886 -2.663 1.00 70.14 H new ATOM 0 HG3 GLN A 35 10.894 15.483 -3.333 1.00 70.14 H new ATOM 0 HE21 GLN A 35 9.089 14.018 -0.570 1.00 14.12 H new ATOM 0 HE22 GLN A 35 9.647 15.188 0.630 1.00 14.12 H new ATOM 554 N GLY A 36 9.497 15.853 -6.368 1.00 31.10 N ATOM 555 CA GLY A 36 10.482 16.456 -7.248 1.00 0.33 C ATOM 556 C GLY A 36 10.501 15.815 -8.621 1.00 72.44 C ATOM 557 O GLY A 36 10.993 16.407 -9.583 1.00 72.44 O ATOM 0 H GLY A 36 8.552 16.224 -6.464 1.00 31.10 H new ATOM 0 HA2 GLY A 36 10.270 17.520 -7.350 1.00 0.33 H new ATOM 0 HA3 GLY A 36 11.470 16.369 -6.796 1.00 0.33 H new ATOM 561 N ASP A 37 9.969 14.601 -8.714 1.00 44.23 N ATOM 562 CA ASP A 37 9.928 13.879 -9.981 1.00 61.42 C ATOM 563 C ASP A 37 9.160 14.672 -11.034 1.00 73.41 C ATOM 564 O ASP A 37 8.049 15.142 -10.783 1.00 75.23 O ATOM 565 CB ASP A 37 9.285 12.505 -9.788 1.00 63.33 C ATOM 566 CG ASP A 37 10.173 11.555 -9.009 1.00 3.40 C ATOM 567 OD1 ASP A 37 10.897 12.025 -8.107 1.00 75.25 O ATOM 568 OD2 ASP A 37 10.143 10.341 -9.301 1.00 72.14 O ATOM 0 H ASP A 37 9.560 14.096 -7.928 1.00 44.23 H new ATOM 0 HA ASP A 37 10.952 13.746 -10.329 1.00 61.42 H new ATOM 0 HB2 ASP A 37 8.336 12.621 -9.265 1.00 63.33 H new ATOM 0 HB3 ASP A 37 9.061 12.072 -10.763 1.00 63.33 H new ATOM 573 N ILE A 38 9.759 14.816 -12.211 1.00 22.12 N ATOM 574 CA ILE A 38 9.130 15.551 -13.302 1.00 70.13 C ATOM 575 C ILE A 38 8.915 14.655 -14.516 1.00 14.41 C ATOM 576 O ILE A 38 9.783 13.859 -14.877 1.00 61.11 O ATOM 577 CB ILE A 38 9.974 16.769 -13.720 1.00 62.45 C ATOM 578 CG1 ILE A 38 10.161 17.719 -12.535 1.00 54.11 C ATOM 579 CG2 ILE A 38 9.320 17.492 -14.888 1.00 31.30 C ATOM 580 CD1 ILE A 38 11.592 17.808 -12.051 1.00 54.00 C ATOM 0 H ILE A 38 10.678 14.434 -12.434 1.00 22.12 H new ATOM 0 HA ILE A 38 8.164 15.898 -12.934 1.00 70.13 H new ATOM 0 HB ILE A 38 10.956 16.419 -14.039 1.00 62.45 H new ATOM 0 HG12 ILE A 38 9.820 18.714 -12.820 1.00 54.11 H new ATOM 0 HG13 ILE A 38 9.527 17.389 -11.712 1.00 54.11 H new ATOM 0 HG21 ILE A 38 9.929 18.351 -15.171 1.00 31.30 H new ATOM 0 HG22 ILE A 38 9.235 16.812 -15.735 1.00 31.30 H new ATOM 0 HG23 ILE A 38 8.327 17.832 -14.595 1.00 31.30 H new ATOM 0 HD11 ILE A 38 11.649 18.499 -11.210 1.00 54.00 H new ATOM 0 HD12 ILE A 38 11.931 16.822 -11.734 1.00 54.00 H new ATOM 0 HD13 ILE A 38 12.228 18.168 -12.860 1.00 54.00 H new ATOM 592 N VAL A 39 7.752 14.790 -15.146 1.00 11.22 N ATOM 593 CA VAL A 39 7.422 13.995 -16.322 1.00 53.35 C ATOM 594 C VAL A 39 6.667 14.825 -17.354 1.00 52.03 C ATOM 595 O VAL A 39 6.035 15.825 -17.016 1.00 11.43 O ATOM 596 CB VAL A 39 6.574 12.765 -15.950 1.00 35.45 C ATOM 597 CG1 VAL A 39 7.218 12.000 -14.804 1.00 30.14 C ATOM 598 CG2 VAL A 39 5.157 13.184 -15.591 1.00 2.11 C ATOM 0 H VAL A 39 7.022 15.443 -14.861 1.00 11.22 H new ATOM 0 HA VAL A 39 8.367 13.660 -16.750 1.00 53.35 H new ATOM 0 HB VAL A 39 6.525 12.104 -16.815 1.00 35.45 H new ATOM 0 HG11 VAL A 39 6.605 11.134 -14.555 1.00 30.14 H new ATOM 0 HG12 VAL A 39 8.212 11.667 -15.102 1.00 30.14 H new ATOM 0 HG13 VAL A 39 7.299 12.650 -13.933 1.00 30.14 H new ATOM 0 HG21 VAL A 39 4.572 12.302 -15.331 1.00 2.11 H new ATOM 0 HG22 VAL A 39 5.184 13.866 -14.741 1.00 2.11 H new ATOM 0 HG23 VAL A 39 4.699 13.685 -16.444 1.00 2.11 H new ATOM 608 N GLU A 40 6.738 14.404 -18.613 1.00 22.04 N ATOM 609 CA GLU A 40 6.061 15.111 -19.693 1.00 33.10 C ATOM 610 C GLU A 40 4.714 14.465 -20.006 1.00 35.12 C ATOM 611 O GLU A 40 4.633 13.261 -20.254 1.00 21.32 O ATOM 612 CB GLU A 40 6.935 15.125 -20.950 1.00 24.54 C ATOM 613 CG GLU A 40 6.234 15.696 -22.172 1.00 34.44 C ATOM 614 CD GLU A 40 7.186 15.944 -23.327 1.00 22.34 C ATOM 615 OE1 GLU A 40 8.413 15.873 -23.108 1.00 71.11 O ATOM 616 OE2 GLU A 40 6.703 16.209 -24.446 1.00 53.51 O ATOM 0 H GLU A 40 7.257 13.578 -18.910 1.00 22.04 H new ATOM 0 HA GLU A 40 5.887 16.137 -19.368 1.00 33.10 H new ATOM 0 HB2 GLU A 40 7.834 15.709 -20.751 1.00 24.54 H new ATOM 0 HB3 GLU A 40 7.258 14.107 -21.169 1.00 24.54 H new ATOM 0 HG2 GLU A 40 5.451 15.008 -22.492 1.00 34.44 H new ATOM 0 HG3 GLU A 40 5.745 16.632 -21.902 1.00 34.44 H new ATOM 623 N TYR A 41 3.659 15.272 -19.991 1.00 35.13 N ATOM 624 CA TYR A 41 2.316 14.779 -20.270 1.00 25.13 C ATOM 625 C TYR A 41 1.522 15.795 -21.086 1.00 1.13 C ATOM 626 O TYR A 41 1.436 16.967 -20.725 1.00 44.32 O ATOM 627 CB TYR A 41 1.581 14.473 -18.963 1.00 21.10 C ATOM 628 CG TYR A 41 0.105 14.209 -19.146 1.00 15.34 C ATOM 629 CD1 TYR A 41 -0.808 15.255 -19.197 1.00 23.23 C ATOM 630 CD2 TYR A 41 -0.379 12.911 -19.267 1.00 41.54 C ATOM 631 CE1 TYR A 41 -2.159 15.017 -19.363 1.00 70.14 C ATOM 632 CE2 TYR A 41 -1.728 12.665 -19.436 1.00 34.11 C ATOM 633 CZ TYR A 41 -2.614 13.721 -19.483 1.00 13.11 C ATOM 634 OH TYR A 41 -3.958 13.480 -19.649 1.00 15.34 O ATOM 0 H TYR A 41 3.708 16.270 -19.789 1.00 35.13 H new ATOM 0 HA TYR A 41 2.406 13.862 -20.852 1.00 25.13 H new ATOM 0 HB2 TYR A 41 2.041 13.604 -18.492 1.00 21.10 H new ATOM 0 HB3 TYR A 41 1.709 15.312 -18.279 1.00 21.10 H new ATOM 0 HD1 TYR A 41 -0.456 16.272 -19.105 1.00 23.23 H new ATOM 0 HD2 TYR A 41 0.311 12.081 -19.228 1.00 41.54 H new ATOM 0 HE1 TYR A 41 -2.855 15.842 -19.399 1.00 70.14 H new ATOM 0 HE2 TYR A 41 -2.087 11.651 -19.531 1.00 34.11 H new ATOM 0 HH TYR A 41 -4.111 12.515 -19.718 1.00 15.34 H new ATOM 644 N ASN A 42 0.942 15.333 -22.189 1.00 71.23 N ATOM 645 CA ASN A 42 0.155 16.199 -23.058 1.00 2.40 C ATOM 646 C ASN A 42 0.978 17.397 -23.524 1.00 4.02 C ATOM 647 O ASN A 42 0.433 18.458 -23.827 1.00 21.22 O ATOM 648 CB ASN A 42 -1.102 16.682 -22.330 1.00 34.41 C ATOM 649 CG ASN A 42 -2.161 17.198 -23.285 1.00 2.22 C ATOM 650 OD1 ASN A 42 -1.891 17.428 -24.464 1.00 2.44 O ATOM 651 ND2 ASN A 42 -3.375 17.383 -22.777 1.00 55.15 N ATOM 0 H ASN A 42 1.002 14.364 -22.502 1.00 71.23 H new ATOM 0 HA ASN A 42 -0.140 15.621 -23.934 1.00 2.40 H new ATOM 0 HB2 ASN A 42 -1.515 15.863 -21.742 1.00 34.41 H new ATOM 0 HB3 ASN A 42 -0.832 17.472 -21.630 1.00 34.41 H new ATOM 0 HD21 ASN A 42 -4.129 17.729 -23.371 1.00 55.15 H new ATOM 0 HD22 ASN A 42 -3.553 17.179 -21.794 1.00 55.15 H new ATOM 658 N GLY A 43 2.294 17.219 -23.577 1.00 34.21 N ATOM 659 CA GLY A 43 3.170 18.292 -24.007 1.00 74.42 C ATOM 660 C GLY A 43 3.419 19.311 -22.912 1.00 33.33 C ATOM 661 O GLY A 43 3.775 20.456 -23.189 1.00 24.32 O ATOM 0 H GLY A 43 2.769 16.351 -23.330 1.00 34.21 H new ATOM 0 HA2 GLY A 43 4.122 17.872 -24.331 1.00 74.42 H new ATOM 0 HA3 GLY A 43 2.731 18.791 -24.871 1.00 74.42 H new ATOM 665 N LYS A 44 3.229 18.895 -21.665 1.00 24.24 N ATOM 666 CA LYS A 44 3.433 19.779 -20.523 1.00 52.12 C ATOM 667 C LYS A 44 4.504 19.224 -19.590 1.00 0.45 C ATOM 668 O LYS A 44 5.086 18.170 -19.853 1.00 0.41 O ATOM 669 CB LYS A 44 2.121 19.968 -19.756 1.00 55.04 C ATOM 670 CG LYS A 44 1.190 20.987 -20.388 1.00 41.22 C ATOM 671 CD LYS A 44 -0.263 20.552 -20.289 1.00 41.33 C ATOM 672 CE LYS A 44 -0.974 20.671 -21.629 1.00 60.32 C ATOM 673 NZ LYS A 44 -2.353 21.212 -21.478 1.00 55.11 N ATOM 0 H LYS A 44 2.934 17.950 -21.419 1.00 24.24 H new ATOM 0 HA LYS A 44 3.769 20.745 -20.899 1.00 52.12 H new ATOM 0 HB2 LYS A 44 1.606 19.009 -19.691 1.00 55.04 H new ATOM 0 HB3 LYS A 44 2.347 20.278 -18.736 1.00 55.04 H new ATOM 0 HG2 LYS A 44 1.316 21.951 -19.896 1.00 41.22 H new ATOM 0 HG3 LYS A 44 1.459 21.126 -21.435 1.00 41.22 H new ATOM 0 HD2 LYS A 44 -0.312 19.520 -19.940 1.00 41.33 H new ATOM 0 HD3 LYS A 44 -0.777 21.164 -19.548 1.00 41.33 H new ATOM 0 HE2 LYS A 44 -0.399 21.321 -22.289 1.00 60.32 H new ATOM 0 HE3 LYS A 44 -1.018 19.692 -22.105 1.00 60.32 H new ATOM 0 HZ1 LYS A 44 -2.804 21.278 -22.413 1.00 55.11 H new ATOM 0 HZ2 LYS A 44 -2.909 20.579 -20.869 1.00 55.11 H new ATOM 0 HZ3 LYS A 44 -2.310 22.157 -21.047 1.00 55.11 H new ATOM 687 N LEU A 45 4.759 19.937 -18.499 1.00 1.34 N ATOM 688 CA LEU A 45 5.760 19.514 -17.525 1.00 10.24 C ATOM 689 C LEU A 45 5.239 19.686 -16.101 1.00 35.23 C ATOM 690 O LEU A 45 5.047 20.806 -15.629 1.00 72.12 O ATOM 691 CB LEU A 45 7.049 20.316 -17.708 1.00 11.11 C ATOM 692 CG LEU A 45 8.004 19.812 -18.792 1.00 5.13 C ATOM 693 CD1 LEU A 45 9.221 20.718 -18.894 1.00 25.53 C ATOM 694 CD2 LEU A 45 8.425 18.378 -18.507 1.00 63.11 C ATOM 0 H LEU A 45 4.287 20.811 -18.266 1.00 1.34 H new ATOM 0 HA LEU A 45 5.970 18.457 -17.691 1.00 10.24 H new ATOM 0 HB2 LEU A 45 6.782 21.348 -17.938 1.00 11.11 H new ATOM 0 HB3 LEU A 45 7.583 20.329 -16.758 1.00 11.11 H new ATOM 0 HG LEU A 45 7.481 19.832 -19.748 1.00 5.13 H new ATOM 0 HD11 LEU A 45 9.889 20.344 -19.670 1.00 25.53 H new ATOM 0 HD12 LEU A 45 8.902 21.729 -19.146 1.00 25.53 H new ATOM 0 HD13 LEU A 45 9.746 20.731 -17.939 1.00 25.53 H new ATOM 0 HD21 LEU A 45 9.104 18.036 -19.288 1.00 63.11 H new ATOM 0 HD22 LEU A 45 8.929 18.332 -17.542 1.00 63.11 H new ATOM 0 HD23 LEU A 45 7.543 17.737 -18.487 1.00 63.11 H new ATOM 706 N TYR A 46 5.016 18.567 -15.420 1.00 13.50 N ATOM 707 CA TYR A 46 4.517 18.592 -14.050 1.00 72.25 C ATOM 708 C TYR A 46 5.548 18.012 -13.085 1.00 42.33 C ATOM 709 O TYR A 46 6.396 17.208 -13.472 1.00 12.32 O ATOM 710 CB TYR A 46 3.208 17.809 -13.946 1.00 33.35 C ATOM 711 CG TYR A 46 2.106 18.354 -14.825 1.00 5.34 C ATOM 712 CD1 TYR A 46 1.286 19.386 -14.386 1.00 21.31 C ATOM 713 CD2 TYR A 46 1.883 17.836 -16.096 1.00 62.20 C ATOM 714 CE1 TYR A 46 0.277 19.886 -15.186 1.00 5.54 C ATOM 715 CE2 TYR A 46 0.877 18.331 -16.902 1.00 71.14 C ATOM 716 CZ TYR A 46 0.076 19.356 -16.443 1.00 41.13 C ATOM 717 OH TYR A 46 -0.927 19.853 -17.243 1.00 31.11 O ATOM 0 H TYR A 46 5.173 17.631 -15.795 1.00 13.50 H new ATOM 0 HA TYR A 46 4.333 19.631 -13.777 1.00 72.25 H new ATOM 0 HB2 TYR A 46 3.394 16.769 -14.214 1.00 33.35 H new ATOM 0 HB3 TYR A 46 2.871 17.816 -12.909 1.00 33.35 H new ATOM 0 HD1 TYR A 46 1.440 19.805 -13.402 1.00 21.31 H new ATOM 0 HD2 TYR A 46 2.507 17.033 -16.459 1.00 62.20 H new ATOM 0 HE1 TYR A 46 -0.352 20.688 -14.829 1.00 5.54 H new ATOM 0 HE2 TYR A 46 0.718 17.918 -17.887 1.00 71.14 H new ATOM 0 HH TYR A 46 -1.072 20.800 -17.036 1.00 31.11 H new ATOM 727 N LYS A 47 5.468 18.428 -11.825 1.00 53.04 N ATOM 728 CA LYS A 47 6.391 17.951 -10.803 1.00 23.44 C ATOM 729 C LYS A 47 5.639 17.533 -9.543 1.00 60.11 C ATOM 730 O LYS A 47 4.962 18.347 -8.915 1.00 11.44 O ATOM 731 CB LYS A 47 7.414 19.038 -10.462 1.00 11.04 C ATOM 732 CG LYS A 47 8.268 18.711 -9.249 1.00 3.30 C ATOM 733 CD LYS A 47 9.664 19.294 -9.377 1.00 21.32 C ATOM 734 CE LYS A 47 9.825 20.547 -8.529 1.00 63.23 C ATOM 735 NZ LYS A 47 10.594 20.279 -7.283 1.00 1.34 N ATOM 0 H LYS A 47 4.773 19.094 -11.488 1.00 53.04 H new ATOM 0 HA LYS A 47 6.914 17.080 -11.199 1.00 23.44 H new ATOM 0 HB2 LYS A 47 8.065 19.195 -11.322 1.00 11.04 H new ATOM 0 HB3 LYS A 47 6.889 19.976 -10.284 1.00 11.04 H new ATOM 0 HG2 LYS A 47 7.790 19.102 -8.351 1.00 3.30 H new ATOM 0 HG3 LYS A 47 8.334 17.630 -9.130 1.00 3.30 H new ATOM 0 HD2 LYS A 47 10.400 18.550 -9.072 1.00 21.32 H new ATOM 0 HD3 LYS A 47 9.866 19.532 -10.421 1.00 21.32 H new ATOM 0 HE2 LYS A 47 10.333 21.316 -9.111 1.00 63.23 H new ATOM 0 HE3 LYS A 47 8.841 20.940 -8.271 1.00 63.23 H new ATOM 0 HZ1 LYS A 47 10.711 21.164 -6.750 1.00 1.34 H new ATOM 0 HZ2 LYS A 47 10.080 19.589 -6.699 1.00 1.34 H new ATOM 0 HZ3 LYS A 47 11.530 19.896 -7.528 1.00 1.34 H new ATOM 749 N ALA A 48 5.763 16.261 -9.180 1.00 71.25 N ATOM 750 CA ALA A 48 5.098 15.737 -7.994 1.00 44.31 C ATOM 751 C ALA A 48 5.589 16.440 -6.733 1.00 34.10 C ATOM 752 O ALA A 48 6.760 16.334 -6.367 1.00 74.52 O ATOM 753 CB ALA A 48 5.319 14.236 -7.884 1.00 10.21 C ATOM 0 H ALA A 48 6.318 15.574 -9.690 1.00 71.25 H new ATOM 0 HA ALA A 48 4.030 15.929 -8.093 1.00 44.31 H new ATOM 0 HB1 ALA A 48 4.817 13.859 -6.993 1.00 10.21 H new ATOM 0 HB2 ALA A 48 4.912 13.743 -8.767 1.00 10.21 H new ATOM 0 HB3 ALA A 48 6.387 14.030 -7.813 1.00 10.21 H new ATOM 759 N LYS A 49 4.688 17.157 -6.071 1.00 52.02 N ATOM 760 CA LYS A 49 5.029 17.877 -4.850 1.00 60.12 C ATOM 761 C LYS A 49 5.562 16.922 -3.786 1.00 20.24 C ATOM 762 O LYS A 49 6.580 17.193 -3.148 1.00 72.23 O ATOM 763 CB LYS A 49 3.805 18.623 -4.314 1.00 20.14 C ATOM 764 CG LYS A 49 3.071 19.427 -5.373 1.00 23.42 C ATOM 765 CD LYS A 49 2.177 20.485 -4.749 1.00 63.51 C ATOM 766 CE LYS A 49 2.254 21.799 -5.511 1.00 51.32 C ATOM 767 NZ LYS A 49 3.462 22.586 -5.140 1.00 42.44 N ATOM 0 H LYS A 49 3.715 17.255 -6.360 1.00 52.02 H new ATOM 0 HA LYS A 49 5.810 18.599 -5.090 1.00 60.12 H new ATOM 0 HB2 LYS A 49 3.115 17.903 -3.873 1.00 20.14 H new ATOM 0 HB3 LYS A 49 4.120 19.293 -3.514 1.00 20.14 H new ATOM 0 HG2 LYS A 49 3.794 19.904 -6.035 1.00 23.42 H new ATOM 0 HG3 LYS A 49 2.469 18.757 -5.988 1.00 23.42 H new ATOM 0 HD2 LYS A 49 1.146 20.131 -4.736 1.00 63.51 H new ATOM 0 HD3 LYS A 49 2.472 20.647 -3.712 1.00 63.51 H new ATOM 0 HE2 LYS A 49 2.267 21.597 -6.582 1.00 51.32 H new ATOM 0 HE3 LYS A 49 1.360 22.389 -5.309 1.00 51.32 H new ATOM 0 HZ1 LYS A 49 3.348 23.569 -5.460 1.00 42.44 H new ATOM 0 HZ2 LYS A 49 3.583 22.570 -4.107 1.00 42.44 H new ATOM 0 HZ3 LYS A 49 4.300 22.169 -5.593 1.00 42.44 H new ATOM 781 N TYR A 50 4.869 15.804 -3.601 1.00 34.14 N ATOM 782 CA TYR A 50 5.273 14.809 -2.614 1.00 1.31 C ATOM 783 C TYR A 50 4.976 13.398 -3.110 1.00 54.14 C ATOM 784 O TYR A 50 4.396 13.213 -4.180 1.00 2.32 O ATOM 785 CB TYR A 50 4.554 15.057 -1.286 1.00 72.33 C ATOM 786 CG TYR A 50 3.105 14.624 -1.292 1.00 54.04 C ATOM 787 CD1 TYR A 50 2.197 15.183 -2.182 1.00 14.32 C ATOM 788 CD2 TYR A 50 2.645 13.657 -0.408 1.00 14.04 C ATOM 789 CE1 TYR A 50 0.872 14.791 -2.191 1.00 23.32 C ATOM 790 CE2 TYR A 50 1.323 13.257 -0.410 1.00 61.33 C ATOM 791 CZ TYR A 50 0.440 13.827 -1.303 1.00 2.10 C ATOM 792 OH TYR A 50 -0.878 13.433 -1.308 1.00 5.31 O ATOM 0 H TYR A 50 4.025 15.564 -4.121 1.00 34.14 H new ATOM 0 HA TYR A 50 6.348 14.902 -2.461 1.00 1.31 H new ATOM 0 HB2 TYR A 50 5.080 14.526 -0.493 1.00 72.33 H new ATOM 0 HB3 TYR A 50 4.606 16.119 -1.047 1.00 72.33 H new ATOM 0 HD1 TYR A 50 2.532 15.937 -2.879 1.00 14.32 H new ATOM 0 HD2 TYR A 50 3.333 13.210 0.294 1.00 14.04 H new ATOM 0 HE1 TYR A 50 0.179 15.236 -2.889 1.00 23.32 H new ATOM 0 HE2 TYR A 50 0.983 12.502 0.284 1.00 61.33 H new ATOM 0 HH TYR A 50 -1.017 12.746 -0.623 1.00 5.31 H new ATOM 802 N TRP A 51 5.378 12.406 -2.325 1.00 34.34 N ATOM 803 CA TRP A 51 5.155 11.009 -2.683 1.00 60.44 C ATOM 804 C TRP A 51 3.702 10.774 -3.079 1.00 11.21 C ATOM 805 O TRP A 51 2.802 10.825 -2.240 1.00 11.12 O ATOM 806 CB TRP A 51 5.533 10.095 -1.517 1.00 62.40 C ATOM 807 CG TRP A 51 6.140 8.796 -1.952 1.00 21.42 C ATOM 808 CD1 TRP A 51 7.402 8.605 -2.440 1.00 13.15 C ATOM 809 CD2 TRP A 51 5.513 7.509 -1.940 1.00 41.32 C ATOM 810 NE1 TRP A 51 7.595 7.275 -2.733 1.00 62.41 N ATOM 811 CE2 TRP A 51 6.452 6.583 -2.434 1.00 3.32 C ATOM 812 CE3 TRP A 51 4.249 7.050 -1.558 1.00 14.11 C ATOM 813 CZ2 TRP A 51 6.164 5.226 -2.556 1.00 72.14 C ATOM 814 CZ3 TRP A 51 3.966 5.703 -1.681 1.00 33.11 C ATOM 815 CH2 TRP A 51 4.920 4.804 -2.175 1.00 72.23 C ATOM 0 H TRP A 51 5.860 12.542 -1.436 1.00 34.34 H new ATOM 0 HA TRP A 51 5.788 10.774 -3.539 1.00 60.44 H new ATOM 0 HB2 TRP A 51 6.237 10.617 -0.869 1.00 62.40 H new ATOM 0 HB3 TRP A 51 4.643 9.890 -0.922 1.00 62.40 H new ATOM 0 HD1 TRP A 51 8.139 9.383 -2.576 1.00 13.15 H new ATOM 0 HE1 TRP A 51 8.451 6.870 -3.112 1.00 62.41 H new ATOM 0 HE3 TRP A 51 3.508 7.735 -1.174 1.00 14.11 H new ATOM 0 HZ2 TRP A 51 6.897 4.531 -2.938 1.00 72.14 H new ATOM 0 HZ3 TRP A 51 2.992 5.337 -1.391 1.00 33.11 H new ATOM 0 HH2 TRP A 51 4.668 3.757 -2.257 1.00 72.23 H new ATOM 826 N THR A 52 3.477 10.516 -4.363 1.00 55.13 N ATOM 827 CA THR A 52 2.133 10.273 -4.871 1.00 4.03 C ATOM 828 C THR A 52 2.172 9.553 -6.214 1.00 61.34 C ATOM 829 O THR A 52 3.111 9.721 -6.993 1.00 72.04 O ATOM 830 CB THR A 52 1.347 11.589 -5.030 1.00 41.22 C ATOM 831 OG1 THR A 52 1.397 12.341 -3.813 1.00 32.32 O ATOM 832 CG2 THR A 52 -0.102 11.312 -5.401 1.00 13.34 C ATOM 0 H THR A 52 4.210 10.470 -5.071 1.00 55.13 H new ATOM 0 HA THR A 52 1.629 9.642 -4.139 1.00 4.03 H new ATOM 0 HB THR A 52 1.808 12.166 -5.832 1.00 41.22 H new ATOM 0 HG1 THR A 52 1.555 11.734 -3.060 1.00 32.32 H new ATOM 0 HG21 THR A 52 -0.637 12.256 -5.508 1.00 13.34 H new ATOM 0 HG22 THR A 52 -0.138 10.766 -6.343 1.00 13.34 H new ATOM 0 HG23 THR A 52 -0.571 10.716 -4.618 1.00 13.34 H new ATOM 840 N THR A 53 1.147 8.749 -6.480 1.00 62.33 N ATOM 841 CA THR A 53 1.066 8.003 -7.729 1.00 60.22 C ATOM 842 C THR A 53 -0.284 8.210 -8.406 1.00 12.44 C ATOM 843 O THR A 53 -1.307 7.708 -7.940 1.00 33.05 O ATOM 844 CB THR A 53 1.286 6.496 -7.498 1.00 1.54 C ATOM 845 OG1 THR A 53 0.192 5.950 -6.752 1.00 12.33 O ATOM 846 CG2 THR A 53 2.588 6.247 -6.752 1.00 73.25 C ATOM 0 H THR A 53 0.362 8.598 -5.847 1.00 62.33 H new ATOM 0 HA THR A 53 1.856 8.383 -8.376 1.00 60.22 H new ATOM 0 HB THR A 53 1.343 6.007 -8.470 1.00 1.54 H new ATOM 0 HG1 THR A 53 -0.568 6.568 -6.787 1.00 12.33 H new ATOM 0 HG21 THR A 53 2.721 5.176 -6.601 1.00 73.25 H new ATOM 0 HG22 THR A 53 3.422 6.638 -7.335 1.00 73.25 H new ATOM 0 HG23 THR A 53 2.555 6.749 -5.785 1.00 73.25 H new ATOM 854 N SER A 54 -0.280 8.952 -9.509 1.00 52.20 N ATOM 855 CA SER A 54 -1.505 9.227 -10.250 1.00 20.04 C ATOM 856 C SER A 54 -1.223 10.118 -11.456 1.00 21.53 C ATOM 857 O SER A 54 -0.247 10.867 -11.491 1.00 71.21 O ATOM 858 CB SER A 54 -2.537 9.895 -9.339 1.00 64.12 C ATOM 859 OG SER A 54 -3.261 10.895 -10.035 1.00 11.21 O ATOM 0 H SER A 54 0.558 9.373 -9.909 1.00 52.20 H new ATOM 0 HA SER A 54 -1.905 8.278 -10.607 1.00 20.04 H new ATOM 0 HB2 SER A 54 -3.227 9.144 -8.954 1.00 64.12 H new ATOM 0 HB3 SER A 54 -2.035 10.338 -8.479 1.00 64.12 H new ATOM 0 HG SER A 54 -3.915 11.305 -9.431 1.00 11.21 H new ATOM 865 N PRO A 55 -2.098 10.035 -12.469 1.00 11.20 N ATOM 866 CA PRO A 55 -1.965 10.825 -13.696 1.00 60.23 C ATOM 867 C PRO A 55 -2.228 12.309 -13.462 1.00 1.22 C ATOM 868 O PRO A 55 -3.020 12.694 -12.601 1.00 40.45 O ATOM 869 CB PRO A 55 -3.033 10.232 -14.619 1.00 22.45 C ATOM 870 CG PRO A 55 -4.047 9.648 -13.696 1.00 51.14 C ATOM 871 CD PRO A 55 -3.283 9.162 -12.495 1.00 44.44 C ATOM 0 HA PRO A 55 -0.955 10.776 -14.104 1.00 60.23 H new ATOM 0 HB2 PRO A 55 -3.473 10.997 -15.258 1.00 22.45 H new ATOM 0 HB3 PRO A 55 -2.611 9.472 -15.276 1.00 22.45 H new ATOM 0 HG2 PRO A 55 -4.790 10.393 -13.411 1.00 51.14 H new ATOM 0 HG3 PRO A 55 -4.584 8.829 -14.174 1.00 51.14 H new ATOM 0 HD2 PRO A 55 -3.870 9.254 -11.581 1.00 44.44 H new ATOM 0 HD3 PRO A 55 -3.007 8.112 -12.592 1.00 44.44 H new ATOM 879 N PRO A 56 -1.551 13.162 -14.243 1.00 54.40 N ATOM 880 CA PRO A 56 -1.697 14.617 -14.140 1.00 22.31 C ATOM 881 C PRO A 56 -3.060 15.099 -14.626 1.00 64.44 C ATOM 882 O PRO A 56 -3.540 14.675 -15.676 1.00 52.44 O ATOM 883 CB PRO A 56 -0.586 15.151 -15.048 1.00 31.14 C ATOM 884 CG PRO A 56 -0.341 14.058 -16.030 1.00 22.35 C ATOM 885 CD PRO A 56 -0.591 12.773 -15.290 1.00 52.31 C ATOM 0 HA PRO A 56 -1.625 14.961 -13.108 1.00 22.31 H new ATOM 0 HB2 PRO A 56 -0.891 16.071 -15.547 1.00 31.14 H new ATOM 0 HB3 PRO A 56 0.315 15.381 -14.478 1.00 31.14 H new ATOM 0 HG2 PRO A 56 -1.005 14.149 -16.889 1.00 22.35 H new ATOM 0 HG3 PRO A 56 0.680 14.097 -16.411 1.00 22.35 H new ATOM 0 HD2 PRO A 56 -1.001 12.005 -15.946 1.00 52.31 H new ATOM 0 HD3 PRO A 56 0.327 12.370 -14.863 1.00 52.31 H new ATOM 893 N SER A 57 -3.677 15.989 -13.856 1.00 25.44 N ATOM 894 CA SER A 57 -4.986 16.526 -14.207 1.00 2.32 C ATOM 895 C SER A 57 -5.471 17.510 -13.147 1.00 4.53 C ATOM 896 O SER A 57 -5.531 18.717 -13.384 1.00 60.10 O ATOM 897 CB SER A 57 -6.000 15.393 -14.369 1.00 33.14 C ATOM 898 OG SER A 57 -6.230 15.106 -15.738 1.00 45.32 O ATOM 0 H SER A 57 -3.291 16.353 -12.985 1.00 25.44 H new ATOM 0 HA SER A 57 -4.891 17.056 -15.155 1.00 2.32 H new ATOM 0 HB2 SER A 57 -5.635 14.499 -13.863 1.00 33.14 H new ATOM 0 HB3 SER A 57 -6.939 15.670 -13.889 1.00 33.14 H new ATOM 0 HG SER A 57 -5.381 14.881 -16.172 1.00 45.32 H new ATOM 904 N ASP A 58 -5.818 16.986 -11.976 1.00 32.04 N ATOM 905 CA ASP A 58 -6.298 17.816 -10.877 1.00 52.11 C ATOM 906 C ASP A 58 -5.713 17.349 -9.548 1.00 44.21 C ATOM 907 O ASP A 58 -5.955 16.223 -9.113 1.00 45.03 O ATOM 908 CB ASP A 58 -7.826 17.784 -10.816 1.00 32.11 C ATOM 909 CG ASP A 58 -8.467 18.566 -11.945 1.00 62.33 C ATOM 910 OD1 ASP A 58 -8.477 19.813 -11.873 1.00 62.01 O ATOM 911 OD2 ASP A 58 -8.958 17.932 -12.902 1.00 10.21 O ATOM 0 H ASP A 58 -5.776 15.989 -11.764 1.00 32.04 H new ATOM 0 HA ASP A 58 -5.971 18.840 -11.057 1.00 52.11 H new ATOM 0 HB2 ASP A 58 -8.167 16.749 -10.855 1.00 32.11 H new ATOM 0 HB3 ASP A 58 -8.157 18.192 -9.861 1.00 32.11 H new ATOM 916 N ASP A 59 -4.941 18.221 -8.909 1.00 10.20 N ATOM 917 CA ASP A 59 -4.321 17.898 -7.628 1.00 42.43 C ATOM 918 C ASP A 59 -4.959 18.701 -6.498 1.00 55.34 C ATOM 919 O ASP A 59 -4.449 19.738 -6.076 1.00 51.25 O ATOM 920 CB ASP A 59 -2.818 18.175 -7.682 1.00 43.22 C ATOM 921 CG ASP A 59 -2.476 19.339 -8.591 1.00 33.31 C ATOM 922 OD1 ASP A 59 -2.276 19.108 -9.802 1.00 15.21 O ATOM 923 OD2 ASP A 59 -2.408 20.481 -8.091 1.00 62.45 O ATOM 0 H ASP A 59 -4.729 19.156 -9.256 1.00 10.20 H new ATOM 0 HA ASP A 59 -4.481 16.838 -7.431 1.00 42.43 H new ATOM 0 HB2 ASP A 59 -2.454 18.384 -6.676 1.00 43.22 H new ATOM 0 HB3 ASP A 59 -2.299 17.282 -8.030 1.00 43.22 H new ATOM 928 N PRO A 60 -6.103 18.211 -5.997 1.00 41.44 N ATOM 929 CA PRO A 60 -6.836 18.867 -4.911 1.00 2.22 C ATOM 930 C PRO A 60 -6.099 18.778 -3.578 1.00 42.51 C ATOM 931 O PRO A 60 -6.456 19.455 -2.614 1.00 32.02 O ATOM 932 CB PRO A 60 -8.152 18.087 -4.847 1.00 73.23 C ATOM 933 CG PRO A 60 -7.823 16.746 -5.406 1.00 75.22 C ATOM 934 CD PRO A 60 -6.769 16.979 -6.453 1.00 71.11 C ATOM 0 HA PRO A 60 -6.966 19.934 -5.094 1.00 2.22 H new ATOM 0 HB2 PRO A 60 -8.518 18.011 -3.823 1.00 73.23 H new ATOM 0 HB3 PRO A 60 -8.932 18.578 -5.428 1.00 73.23 H new ATOM 0 HG2 PRO A 60 -7.457 16.078 -4.626 1.00 75.22 H new ATOM 0 HG3 PRO A 60 -8.706 16.277 -5.839 1.00 75.22 H new ATOM 0 HD2 PRO A 60 -6.071 16.144 -6.514 1.00 71.11 H new ATOM 0 HD3 PRO A 60 -7.207 17.102 -7.444 1.00 71.11 H new ATOM 942 N TYR A 61 -5.070 17.939 -3.532 1.00 14.20 N ATOM 943 CA TYR A 61 -4.285 17.760 -2.317 1.00 60.41 C ATOM 944 C TYR A 61 -2.865 18.283 -2.504 1.00 71.52 C ATOM 945 O TYR A 61 -2.067 18.296 -1.568 1.00 64.35 O ATOM 946 CB TYR A 61 -4.248 16.283 -1.921 1.00 52.22 C ATOM 947 CG TYR A 61 -4.542 15.342 -3.068 1.00 34.11 C ATOM 948 CD1 TYR A 61 -3.644 15.192 -4.118 1.00 3.25 C ATOM 949 CD2 TYR A 61 -5.718 14.603 -3.102 1.00 1.24 C ATOM 950 CE1 TYR A 61 -3.909 14.335 -5.168 1.00 13.12 C ATOM 951 CE2 TYR A 61 -5.991 13.741 -4.146 1.00 71.51 C ATOM 952 CZ TYR A 61 -5.084 13.610 -5.177 1.00 70.04 C ATOM 953 OH TYR A 61 -5.352 12.754 -6.221 1.00 21.31 O ATOM 0 H TYR A 61 -4.760 17.373 -4.322 1.00 14.20 H new ATOM 0 HA TYR A 61 -4.761 18.331 -1.520 1.00 60.41 H new ATOM 0 HB2 TYR A 61 -3.265 16.049 -1.513 1.00 52.22 H new ATOM 0 HB3 TYR A 61 -4.973 16.110 -1.125 1.00 52.22 H new ATOM 0 HD1 TYR A 61 -2.723 15.756 -4.113 1.00 3.25 H new ATOM 0 HD2 TYR A 61 -6.431 14.704 -2.298 1.00 1.24 H new ATOM 0 HE1 TYR A 61 -3.201 14.232 -5.977 1.00 13.12 H new ATOM 0 HE2 TYR A 61 -6.909 13.173 -4.155 1.00 71.51 H new ATOM 0 HH TYR A 61 -6.218 12.320 -6.074 1.00 21.31 H new ATOM 963 N GLY A 62 -2.556 18.716 -3.724 1.00 32.02 N ATOM 964 CA GLY A 62 -1.232 19.235 -4.014 1.00 24.25 C ATOM 965 C GLY A 62 -0.215 18.135 -4.246 1.00 3.42 C ATOM 966 O GLY A 62 0.865 18.144 -3.658 1.00 24.43 O ATOM 0 H GLY A 62 -3.199 18.716 -4.516 1.00 32.02 H new ATOM 0 HA2 GLY A 62 -1.281 19.872 -4.897 1.00 24.25 H new ATOM 0 HA3 GLY A 62 -0.902 19.862 -3.186 1.00 24.25 H new ATOM 970 N SER A 63 -0.562 17.183 -5.107 1.00 3.34 N ATOM 971 CA SER A 63 0.325 16.067 -5.412 1.00 72.34 C ATOM 972 C SER A 63 1.166 16.365 -6.651 1.00 21.04 C ATOM 973 O SER A 63 2.113 15.642 -6.960 1.00 5.14 O ATOM 974 CB SER A 63 -0.484 14.787 -5.625 1.00 52.23 C ATOM 975 OG SER A 63 -1.170 14.819 -6.865 1.00 62.05 O ATOM 0 H SER A 63 -1.452 17.163 -5.606 1.00 3.34 H new ATOM 0 HA SER A 63 0.996 15.926 -4.564 1.00 72.34 H new ATOM 0 HB2 SER A 63 0.181 13.924 -5.595 1.00 52.23 H new ATOM 0 HB3 SER A 63 -1.200 14.666 -4.812 1.00 52.23 H new ATOM 0 HG SER A 63 -0.535 14.662 -7.594 1.00 62.05 H new ATOM 981 N TRP A 64 0.811 17.433 -7.355 1.00 42.44 N ATOM 982 CA TRP A 64 1.532 17.827 -8.561 1.00 4.10 C ATOM 983 C TRP A 64 1.715 19.340 -8.615 1.00 21.10 C ATOM 984 O TRP A 64 1.002 20.084 -7.943 1.00 51.25 O ATOM 985 CB TRP A 64 0.784 17.346 -9.805 1.00 52.53 C ATOM 986 CG TRP A 64 1.061 15.914 -10.148 1.00 51.13 C ATOM 987 CD1 TRP A 64 0.225 14.850 -9.963 1.00 31.30 C ATOM 988 CD2 TRP A 64 2.258 15.389 -10.736 1.00 2.03 C ATOM 989 NE1 TRP A 64 0.830 13.696 -10.398 1.00 73.22 N ATOM 990 CE2 TRP A 64 2.077 13.999 -10.878 1.00 25.13 C ATOM 991 CE3 TRP A 64 3.462 15.958 -11.156 1.00 72.44 C ATOM 992 CZ2 TRP A 64 3.057 13.173 -11.421 1.00 41.43 C ATOM 993 CZ3 TRP A 64 4.434 15.137 -11.695 1.00 34.40 C ATOM 994 CH2 TRP A 64 4.227 13.757 -11.825 1.00 42.20 C ATOM 0 H TRP A 64 0.029 18.042 -7.113 1.00 42.44 H new ATOM 0 HA TRP A 64 2.517 17.362 -8.535 1.00 4.10 H new ATOM 0 HB2 TRP A 64 -0.287 17.474 -9.648 1.00 52.53 H new ATOM 0 HB3 TRP A 64 1.060 17.975 -10.652 1.00 52.53 H new ATOM 0 HD1 TRP A 64 -0.766 14.907 -9.537 1.00 31.30 H new ATOM 0 HE1 TRP A 64 0.417 12.764 -10.368 1.00 73.22 H new ATOM 0 HE3 TRP A 64 3.630 17.021 -11.061 1.00 72.44 H new ATOM 0 HZ2 TRP A 64 2.900 12.109 -11.520 1.00 41.43 H new ATOM 0 HZ3 TRP A 64 5.370 15.566 -12.022 1.00 34.40 H new ATOM 0 HH2 TRP A 64 5.006 13.143 -12.252 1.00 42.20 H new ATOM 1005 N GLU A 65 2.676 19.787 -9.418 1.00 12.11 N ATOM 1006 CA GLU A 65 2.952 21.211 -9.558 1.00 11.51 C ATOM 1007 C GLU A 65 3.438 21.535 -10.969 1.00 4.33 C ATOM 1008 O GLU A 65 4.500 21.077 -11.391 1.00 60.32 O ATOM 1009 CB GLU A 65 3.997 21.654 -8.533 1.00 25.23 C ATOM 1010 CG GLU A 65 3.894 23.122 -8.153 1.00 14.55 C ATOM 1011 CD GLU A 65 3.834 24.034 -9.363 1.00 23.53 C ATOM 1012 OE1 GLU A 65 4.908 24.436 -9.856 1.00 54.24 O ATOM 1013 OE2 GLU A 65 2.713 24.346 -9.815 1.00 3.12 O ATOM 0 H GLU A 65 3.276 19.183 -9.981 1.00 12.11 H new ATOM 0 HA GLU A 65 2.024 21.754 -9.378 1.00 11.51 H new ATOM 0 HB2 GLU A 65 3.892 21.047 -7.634 1.00 25.23 H new ATOM 0 HB3 GLU A 65 4.992 21.460 -8.934 1.00 25.23 H new ATOM 0 HG2 GLU A 65 3.003 23.274 -7.543 1.00 14.55 H new ATOM 0 HG3 GLU A 65 4.752 23.396 -7.538 1.00 14.55 H new ATOM 1020 N TYR A 66 2.653 22.326 -11.692 1.00 31.45 N ATOM 1021 CA TYR A 66 3.001 22.708 -13.054 1.00 42.35 C ATOM 1022 C TYR A 66 4.147 23.716 -13.062 1.00 50.54 C ATOM 1023 O TYR A 66 3.989 24.857 -12.626 1.00 31.33 O ATOM 1024 CB TYR A 66 1.782 23.299 -13.767 1.00 63.33 C ATOM 1025 CG TYR A 66 2.127 24.046 -15.036 1.00 42.05 C ATOM 1026 CD1 TYR A 66 2.433 25.400 -15.007 1.00 44.15 C ATOM 1027 CD2 TYR A 66 2.147 23.396 -16.264 1.00 22.23 C ATOM 1028 CE1 TYR A 66 2.747 26.088 -16.164 1.00 12.23 C ATOM 1029 CE2 TYR A 66 2.461 24.075 -17.426 1.00 14.32 C ATOM 1030 CZ TYR A 66 2.760 25.419 -17.371 1.00 71.51 C ATOM 1031 OH TYR A 66 3.074 26.099 -18.526 1.00 30.01 O ATOM 0 H TYR A 66 1.772 22.715 -11.357 1.00 31.45 H new ATOM 0 HA TYR A 66 3.326 21.812 -13.584 1.00 42.35 H new ATOM 0 HB2 TYR A 66 1.086 22.495 -14.006 1.00 63.33 H new ATOM 0 HB3 TYR A 66 1.266 23.975 -13.086 1.00 63.33 H new ATOM 0 HD1 TYR A 66 2.426 25.925 -14.063 1.00 44.15 H new ATOM 0 HD2 TYR A 66 1.913 22.343 -16.311 1.00 22.23 H new ATOM 0 HE1 TYR A 66 2.981 27.142 -16.124 1.00 12.23 H new ATOM 0 HE2 TYR A 66 2.472 23.555 -18.372 1.00 14.32 H new ATOM 0 HH TYR A 66 3.039 25.483 -19.288 1.00 30.01 H new ATOM 1041 N LEU A 67 5.299 23.286 -13.562 1.00 72.22 N ATOM 1042 CA LEU A 67 6.474 24.148 -13.628 1.00 63.34 C ATOM 1043 C LEU A 67 6.616 24.770 -15.014 1.00 23.25 C ATOM 1044 O LEU A 67 7.078 25.901 -15.153 1.00 22.11 O ATOM 1045 CB LEU A 67 7.735 23.355 -13.281 1.00 13.34 C ATOM 1046 CG LEU A 67 7.605 22.357 -12.130 1.00 23.13 C ATOM 1047 CD1 LEU A 67 8.880 21.542 -11.982 1.00 44.12 C ATOM 1048 CD2 LEU A 67 7.280 23.081 -10.831 1.00 51.15 C ATOM 0 H LEU A 67 5.445 22.345 -13.928 1.00 72.22 H new ATOM 0 HA LEU A 67 6.346 24.950 -12.901 1.00 63.34 H new ATOM 0 HB2 LEU A 67 8.055 22.813 -14.171 1.00 13.34 H new ATOM 0 HB3 LEU A 67 8.528 24.061 -13.035 1.00 13.34 H new ATOM 0 HG LEU A 67 6.787 21.674 -12.358 1.00 23.13 H new ATOM 0 HD11 LEU A 67 8.768 20.838 -11.158 1.00 44.12 H new ATOM 0 HD12 LEU A 67 9.071 20.994 -12.905 1.00 44.12 H new ATOM 0 HD13 LEU A 67 9.717 22.210 -11.777 1.00 44.12 H new ATOM 0 HD21 LEU A 67 7.191 22.355 -10.022 1.00 51.15 H new ATOM 0 HD22 LEU A 67 8.077 23.787 -10.599 1.00 51.15 H new ATOM 0 HD23 LEU A 67 6.339 23.620 -10.940 1.00 51.15 H new ATOM 1060 N GLY A 68 6.212 24.022 -16.036 1.00 61.24 N ATOM 1061 CA GLY A 68 6.300 24.517 -17.397 1.00 71.44 C ATOM 1062 C GLY A 68 5.717 23.548 -18.406 1.00 71.11 C ATOM 1063 O GLY A 68 4.919 22.681 -18.052 1.00 54.03 O ATOM 0 H GLY A 68 5.825 23.082 -15.946 1.00 61.24 H new ATOM 0 HA2 GLY A 68 5.776 25.470 -17.468 1.00 71.44 H new ATOM 0 HA3 GLY A 68 7.344 24.709 -17.644 1.00 71.44 H new ATOM 1067 N GLU A 69 6.115 23.695 -19.666 1.00 23.52 N ATOM 1068 CA GLU A 69 5.624 22.826 -20.729 1.00 64.34 C ATOM 1069 C GLU A 69 6.781 22.253 -21.541 1.00 50.20 C ATOM 1070 O GLU A 69 7.888 22.789 -21.527 1.00 73.43 O ATOM 1071 CB GLU A 69 4.673 23.595 -21.647 1.00 45.52 C ATOM 1072 CG GLU A 69 3.215 23.201 -21.483 1.00 21.55 C ATOM 1073 CD GLU A 69 2.263 24.217 -22.082 1.00 64.22 C ATOM 1074 OE1 GLU A 69 2.332 24.445 -23.308 1.00 3.10 O ATOM 1075 OE2 GLU A 69 1.449 24.785 -21.325 1.00 65.51 O ATOM 0 H GLU A 69 6.776 24.408 -19.975 1.00 23.52 H new ATOM 0 HA GLU A 69 5.083 22.000 -20.268 1.00 64.34 H new ATOM 0 HB2 GLU A 69 4.776 24.662 -21.451 1.00 45.52 H new ATOM 0 HB3 GLU A 69 4.970 23.431 -22.683 1.00 45.52 H new ATOM 0 HG2 GLU A 69 3.050 22.232 -21.954 1.00 21.55 H new ATOM 0 HG3 GLU A 69 2.992 23.082 -20.423 1.00 21.55 H new ATOM 1082 N ALA A 70 6.515 21.160 -22.249 1.00 73.32 N ATOM 1083 CA ALA A 70 7.533 20.515 -23.069 1.00 2.53 C ATOM 1084 C ALA A 70 7.909 21.385 -24.263 1.00 14.52 C ATOM 1085 O ALA A 70 9.088 21.623 -24.522 1.00 33.10 O ATOM 1086 CB ALA A 70 7.046 19.152 -23.539 1.00 0.40 C ATOM 0 H ALA A 70 5.603 20.703 -22.271 1.00 73.32 H new ATOM 0 HA ALA A 70 8.425 20.379 -22.457 1.00 2.53 H new ATOM 0 HB1 ALA A 70 7.816 18.681 -24.150 1.00 0.40 H new ATOM 0 HB2 ALA A 70 6.835 18.523 -22.674 1.00 0.40 H new ATOM 0 HB3 ALA A 70 6.138 19.274 -24.130 1.00 0.40 H new