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 50:sc= -0.951 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 140:sc= 0.925 USER MOD Single : A 34 ASN : amide:sc= -1.61! C(o=-1.6!,f=-2.4!) USER MOD Single : A 35 GLN : amide:sc= -0.197 X(o=-0.2,f=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.187 X(o=-0.19,f=-0.67) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 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 -170:sc= -0.347 USER MOD Single : A 53 THR OG1 : rot 19:sc= 1.01 USER MOD Single : A 54 SER OG : rot 180:sc= -0.477 USER MOD Single : A 57 SER OG : rot 180:sc= -0.0388 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot -72:sc= 0.518 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 408 N TYR A 27 4.790 11.046 -18.981 1.00 32.32 N ATOM 409 CA TYR A 27 4.168 10.445 -17.807 1.00 53.42 C ATOM 410 C TYR A 27 4.032 8.934 -17.975 1.00 75.14 C ATOM 411 O TYR A 27 3.388 8.459 -18.910 1.00 73.51 O ATOM 412 CB TYR A 27 2.792 11.066 -17.558 1.00 61.52 C ATOM 413 CG TYR A 27 1.879 10.199 -16.723 1.00 2.15 C ATOM 414 CD1 TYR A 27 2.311 9.662 -15.516 1.00 51.20 C ATOM 415 CD2 TYR A 27 0.584 9.917 -17.139 1.00 13.12 C ATOM 416 CE1 TYR A 27 1.479 8.869 -14.749 1.00 54.10 C ATOM 417 CE2 TYR A 27 -0.255 9.126 -16.378 1.00 11.12 C ATOM 418 CZ TYR A 27 0.197 8.604 -15.184 1.00 31.11 C ATOM 419 OH TYR A 27 -0.635 7.814 -14.423 1.00 61.13 O ATOM 0 HA TYR A 27 4.810 10.641 -16.948 1.00 53.42 H new ATOM 0 HB2 TYR A 27 2.921 12.027 -17.061 1.00 61.52 H new ATOM 0 HB3 TYR A 27 2.314 11.265 -18.517 1.00 61.52 H new ATOM 0 HD1 TYR A 27 3.314 9.868 -15.172 1.00 51.20 H new ATOM 0 HD2 TYR A 27 0.227 10.323 -18.074 1.00 13.12 H new ATOM 0 HE1 TYR A 27 1.831 8.459 -13.814 1.00 54.10 H new ATOM 0 HE2 TYR A 27 -1.259 8.918 -16.716 1.00 11.12 H new ATOM 0 HH TYR A 27 -0.636 8.136 -13.498 1.00 61.13 H new ATOM 429 N GLU A 28 4.645 8.187 -17.063 1.00 13.12 N ATOM 430 CA GLU A 28 4.593 6.730 -17.111 1.00 34.40 C ATOM 431 C GLU A 28 3.650 6.184 -16.043 1.00 41.20 C ATOM 432 O GLU A 28 4.013 6.033 -14.877 1.00 34.44 O ATOM 433 CB GLU A 28 5.994 6.141 -16.920 1.00 2.33 C ATOM 434 CG GLU A 28 6.248 4.894 -17.751 1.00 62.45 C ATOM 435 CD GLU A 28 7.141 3.895 -17.043 1.00 52.02 C ATOM 436 OE1 GLU A 28 8.334 4.204 -16.841 1.00 63.32 O ATOM 437 OE2 GLU A 28 6.649 2.803 -16.692 1.00 0.54 O ATOM 0 H GLU A 28 5.183 8.565 -16.283 1.00 13.12 H new ATOM 0 HA GLU A 28 4.214 6.437 -18.090 1.00 34.40 H new ATOM 0 HB2 GLU A 28 6.735 6.897 -17.179 1.00 2.33 H new ATOM 0 HB3 GLU A 28 6.138 5.901 -15.867 1.00 2.33 H new ATOM 0 HG2 GLU A 28 5.296 4.420 -17.989 1.00 62.45 H new ATOM 0 HG3 GLU A 28 6.707 5.180 -18.697 1.00 62.45 H new ATOM 444 N PRO A 29 2.408 5.882 -16.450 1.00 34.00 N ATOM 445 CA PRO A 29 1.386 5.348 -15.545 1.00 34.34 C ATOM 446 C PRO A 29 1.694 3.922 -15.100 1.00 30.12 C ATOM 447 O PRO A 29 1.939 3.043 -15.925 1.00 63.45 O ATOM 448 CB PRO A 29 0.111 5.381 -16.390 1.00 63.32 C ATOM 449 CG PRO A 29 0.588 5.313 -17.799 1.00 31.51 C ATOM 450 CD PRO A 29 1.907 6.037 -17.825 1.00 54.51 C ATOM 0 HA PRO A 29 1.317 5.925 -14.623 1.00 34.34 H new ATOM 0 HB2 PRO A 29 -0.543 4.542 -16.153 1.00 63.32 H new ATOM 0 HB3 PRO A 29 -0.460 6.291 -16.209 1.00 63.32 H new ATOM 0 HG2 PRO A 29 0.704 4.279 -18.122 1.00 31.51 H new ATOM 0 HG3 PRO A 29 -0.127 5.780 -18.476 1.00 31.51 H new ATOM 0 HD2 PRO A 29 2.591 5.601 -18.553 1.00 54.51 H new ATOM 0 HD3 PRO A 29 1.784 7.087 -18.092 1.00 54.51 H new ATOM 458 N GLY A 30 1.677 3.699 -13.790 1.00 24.34 N ATOM 459 CA GLY A 30 1.955 2.377 -13.258 1.00 64.43 C ATOM 460 C GLY A 30 3.307 2.299 -12.577 1.00 55.21 C ATOM 461 O GLY A 30 3.879 1.217 -12.439 1.00 61.32 O ATOM 0 H GLY A 30 1.476 4.410 -13.087 1.00 24.34 H new ATOM 0 HA2 GLY A 30 1.176 2.104 -12.546 1.00 64.43 H new ATOM 0 HA3 GLY A 30 1.916 1.648 -14.067 1.00 64.43 H new ATOM 465 N LYS A 31 3.821 3.448 -12.151 1.00 54.13 N ATOM 466 CA LYS A 31 5.115 3.505 -11.481 1.00 65.20 C ATOM 467 C LYS A 31 5.159 4.658 -10.483 1.00 50.10 C ATOM 468 O LYS A 31 4.940 5.813 -10.845 1.00 40.51 O ATOM 469 CB LYS A 31 6.237 3.664 -12.509 1.00 63.53 C ATOM 470 CG LYS A 31 7.503 4.280 -11.936 1.00 53.44 C ATOM 471 CD LYS A 31 8.681 4.112 -12.882 1.00 55.10 C ATOM 472 CE LYS A 31 9.878 3.492 -12.176 1.00 2.23 C ATOM 473 NZ LYS A 31 10.826 2.866 -13.138 1.00 74.11 N ATOM 0 H LYS A 31 3.361 4.352 -12.258 1.00 54.13 H new ATOM 0 HA LYS A 31 5.258 2.571 -10.938 1.00 65.20 H new ATOM 0 HB2 LYS A 31 6.476 2.687 -12.928 1.00 63.53 H new ATOM 0 HB3 LYS A 31 5.880 4.285 -13.331 1.00 63.53 H new ATOM 0 HG2 LYS A 31 7.338 5.340 -11.743 1.00 53.44 H new ATOM 0 HG3 LYS A 31 7.735 3.814 -10.978 1.00 53.44 H new ATOM 0 HD2 LYS A 31 8.387 3.484 -13.723 1.00 55.10 H new ATOM 0 HD3 LYS A 31 8.961 5.082 -13.292 1.00 55.10 H new ATOM 0 HE2 LYS A 31 10.397 4.258 -11.601 1.00 2.23 H new ATOM 0 HE3 LYS A 31 9.532 2.741 -11.466 1.00 2.23 H new ATOM 0 HZ1 LYS A 31 11.627 2.455 -12.618 1.00 74.11 H new ATOM 0 HZ2 LYS A 31 10.338 2.117 -13.669 1.00 74.11 H new ATOM 0 HZ3 LYS A 31 11.176 3.588 -13.800 1.00 74.11 H new ATOM 487 N GLU A 32 5.446 4.336 -9.225 1.00 13.43 N ATOM 488 CA GLU A 32 5.519 5.345 -8.176 1.00 5.32 C ATOM 489 C GLU A 32 6.382 6.524 -8.615 1.00 43.13 C ATOM 490 O GLU A 32 7.230 6.393 -9.497 1.00 14.04 O ATOM 491 CB GLU A 32 6.083 4.736 -6.890 1.00 55.34 C ATOM 492 CG GLU A 32 7.340 3.911 -7.109 1.00 35.31 C ATOM 493 CD GLU A 32 7.150 2.451 -6.747 1.00 54.21 C ATOM 494 OE1 GLU A 32 6.356 1.770 -7.430 1.00 72.32 O ATOM 495 OE2 GLU A 32 7.792 1.990 -5.781 1.00 34.52 O ATOM 0 H GLU A 32 5.632 3.384 -8.908 1.00 13.43 H new ATOM 0 HA GLU A 32 4.509 5.708 -7.985 1.00 5.32 H new ATOM 0 HB2 GLU A 32 6.302 5.537 -6.184 1.00 55.34 H new ATOM 0 HB3 GLU A 32 5.321 4.107 -6.431 1.00 55.34 H new ATOM 0 HG2 GLU A 32 7.642 3.986 -8.154 1.00 35.31 H new ATOM 0 HG3 GLU A 32 8.152 4.327 -6.512 1.00 35.31 H new ATOM 502 N TYR A 33 6.159 7.676 -7.993 1.00 41.34 N ATOM 503 CA TYR A 33 6.913 8.880 -8.321 1.00 3.10 C ATOM 504 C TYR A 33 7.319 9.630 -7.056 1.00 23.23 C ATOM 505 O TYR A 33 6.471 10.147 -6.328 1.00 32.23 O ATOM 506 CB TYR A 33 6.086 9.795 -9.226 1.00 34.14 C ATOM 507 CG TYR A 33 5.988 9.306 -10.653 1.00 34.11 C ATOM 508 CD1 TYR A 33 7.042 9.478 -11.542 1.00 74.40 C ATOM 509 CD2 TYR A 33 4.841 8.672 -11.114 1.00 11.32 C ATOM 510 CE1 TYR A 33 6.957 9.033 -12.847 1.00 3.32 C ATOM 511 CE2 TYR A 33 4.747 8.222 -12.417 1.00 22.42 C ATOM 512 CZ TYR A 33 5.808 8.405 -13.279 1.00 41.21 C ATOM 513 OH TYR A 33 5.718 7.961 -14.579 1.00 22.24 O ATOM 0 H TYR A 33 5.462 7.802 -7.259 1.00 41.34 H new ATOM 0 HA TYR A 33 7.817 8.578 -8.849 1.00 3.10 H new ATOM 0 HB2 TYR A 33 5.082 9.889 -8.813 1.00 34.14 H new ATOM 0 HB3 TYR A 33 6.527 10.792 -9.222 1.00 34.14 H new ATOM 0 HD1 TYR A 33 7.944 9.968 -11.207 1.00 74.40 H new ATOM 0 HD2 TYR A 33 4.008 8.528 -10.442 1.00 11.32 H new ATOM 0 HE1 TYR A 33 7.786 9.176 -13.525 1.00 3.32 H new ATOM 0 HE2 TYR A 33 3.848 7.730 -12.758 1.00 22.42 H new ATOM 0 HH TYR A 33 5.271 7.089 -14.597 1.00 22.24 H new ATOM 523 N ASN A 34 8.622 9.686 -6.800 1.00 72.11 N ATOM 524 CA ASN A 34 9.142 10.373 -5.623 1.00 61.02 C ATOM 525 C ASN A 34 9.142 11.885 -5.832 1.00 32.42 C ATOM 526 O ASN A 34 9.095 12.364 -6.964 1.00 64.24 O ATOM 527 CB ASN A 34 10.559 9.890 -5.309 1.00 52.54 C ATOM 528 CG ASN A 34 10.669 8.377 -5.318 1.00 71.45 C ATOM 529 OD1 ASN A 34 10.510 7.737 -6.357 1.00 4.12 O ATOM 530 ND2 ASN A 34 10.943 7.798 -4.154 1.00 64.03 N ATOM 0 H ASN A 34 9.337 9.264 -7.392 1.00 72.11 H new ATOM 0 HA ASN A 34 8.491 10.140 -4.780 1.00 61.02 H new ATOM 0 HB2 ASN A 34 11.252 10.306 -6.040 1.00 52.54 H new ATOM 0 HB3 ASN A 34 10.861 10.268 -4.332 1.00 52.54 H new ATOM 0 HD21 ASN A 34 11.029 6.783 -4.097 1.00 64.03 H new ATOM 0 HD22 ASN A 34 11.067 8.368 -3.317 1.00 64.03 H new ATOM 537 N GLN A 35 9.195 12.627 -4.731 1.00 72.53 N ATOM 538 CA GLN A 35 9.202 14.084 -4.793 1.00 41.42 C ATOM 539 C GLN A 35 10.313 14.586 -5.710 1.00 15.35 C ATOM 540 O GLN A 35 11.450 14.119 -5.636 1.00 4.30 O ATOM 541 CB GLN A 35 9.375 14.675 -3.392 1.00 12.43 C ATOM 542 CG GLN A 35 10.805 14.610 -2.878 1.00 5.43 C ATOM 543 CD GLN A 35 10.952 15.208 -1.491 1.00 55.44 C ATOM 544 OE1 GLN A 35 11.827 16.041 -1.253 1.00 53.22 O ATOM 545 NE2 GLN A 35 10.096 14.784 -0.569 1.00 75.54 N ATOM 0 H GLN A 35 9.234 12.244 -3.786 1.00 72.53 H new ATOM 0 HA GLN A 35 8.245 14.409 -5.201 1.00 41.42 H new ATOM 0 HB2 GLN A 35 9.048 15.715 -3.402 1.00 12.43 H new ATOM 0 HB3 GLN A 35 8.724 14.143 -2.699 1.00 12.43 H new ATOM 0 HG2 GLN A 35 11.134 13.571 -2.859 1.00 5.43 H new ATOM 0 HG3 GLN A 35 11.461 15.139 -3.570 1.00 5.43 H new ATOM 0 HE21 GLN A 35 9.387 14.092 -0.811 1.00 75.54 H new ATOM 0 HE22 GLN A 35 10.148 15.150 0.382 1.00 75.54 H new ATOM 554 N GLY A 36 9.976 15.538 -6.574 1.00 34.13 N ATOM 555 CA GLY A 36 10.957 16.085 -7.494 1.00 45.31 C ATOM 556 C GLY A 36 10.855 15.478 -8.878 1.00 74.14 C ATOM 557 O GLY A 36 11.308 16.070 -9.858 1.00 62.31 O ATOM 0 H GLY A 36 9.042 15.940 -6.654 1.00 34.13 H new ATOM 0 HA2 GLY A 36 10.823 17.165 -7.563 1.00 45.31 H new ATOM 0 HA3 GLY A 36 11.958 15.913 -7.098 1.00 45.31 H new ATOM 561 N ASP A 37 10.263 14.292 -8.961 1.00 2.14 N ATOM 562 CA ASP A 37 10.104 13.602 -10.236 1.00 72.54 C ATOM 563 C ASP A 37 9.364 14.479 -11.239 1.00 45.45 C ATOM 564 O ASP A 37 8.309 15.036 -10.933 1.00 21.13 O ATOM 565 CB ASP A 37 9.353 12.285 -10.038 1.00 63.24 C ATOM 566 CG ASP A 37 10.205 11.228 -9.364 1.00 13.12 C ATOM 567 OD1 ASP A 37 11.037 11.595 -8.509 1.00 74.10 O ATOM 568 OD2 ASP A 37 10.040 10.034 -9.692 1.00 41.13 O ATOM 0 H ASP A 37 9.885 13.788 -8.159 1.00 2.14 H new ATOM 0 HA ASP A 37 11.097 13.388 -10.631 1.00 72.54 H new ATOM 0 HB2 ASP A 37 8.461 12.465 -9.438 1.00 63.24 H new ATOM 0 HB3 ASP A 37 9.016 11.913 -11.006 1.00 63.24 H new ATOM 573 N ILE A 38 9.923 14.600 -12.439 1.00 23.01 N ATOM 574 CA ILE A 38 9.314 15.410 -13.487 1.00 63.31 C ATOM 575 C ILE A 38 9.064 14.584 -14.744 1.00 2.32 C ATOM 576 O ILE A 38 9.914 13.800 -15.166 1.00 5.14 O ATOM 577 CB ILE A 38 10.198 16.618 -13.850 1.00 25.35 C ATOM 578 CG1 ILE A 38 10.398 17.517 -12.626 1.00 41.22 C ATOM 579 CG2 ILE A 38 9.577 17.404 -14.995 1.00 65.51 C ATOM 580 CD1 ILE A 38 11.843 17.889 -12.379 1.00 44.31 C ATOM 0 H ILE A 38 10.796 14.147 -12.709 1.00 23.01 H new ATOM 0 HA ILE A 38 8.363 15.770 -13.095 1.00 63.31 H new ATOM 0 HB ILE A 38 11.173 16.253 -14.173 1.00 25.35 H new ATOM 0 HG12 ILE A 38 9.814 18.428 -12.755 1.00 41.22 H new ATOM 0 HG13 ILE A 38 10.006 17.009 -11.745 1.00 41.22 H new ATOM 0 HG21 ILE A 38 10.213 18.254 -15.240 1.00 65.51 H new ATOM 0 HG22 ILE A 38 9.481 16.759 -15.869 1.00 65.51 H new ATOM 0 HG23 ILE A 38 8.591 17.762 -14.698 1.00 65.51 H new ATOM 0 HD11 ILE A 38 11.909 18.526 -11.497 1.00 44.31 H new ATOM 0 HD12 ILE A 38 12.429 16.984 -12.218 1.00 44.31 H new ATOM 0 HD13 ILE A 38 12.234 18.425 -13.244 1.00 44.31 H new ATOM 592 N VAL A 39 7.889 14.766 -15.340 1.00 71.23 N ATOM 593 CA VAL A 39 7.526 14.040 -16.551 1.00 74.21 C ATOM 594 C VAL A 39 6.719 14.921 -17.499 1.00 12.34 C ATOM 595 O VAL A 39 6.198 15.962 -17.102 1.00 23.32 O ATOM 596 CB VAL A 39 6.712 12.775 -16.224 1.00 0.25 C ATOM 597 CG1 VAL A 39 7.429 11.933 -15.181 1.00 1.34 C ATOM 598 CG2 VAL A 39 5.315 13.148 -15.751 1.00 24.20 C ATOM 0 H VAL A 39 7.173 15.410 -15.004 1.00 71.23 H new ATOM 0 HA VAL A 39 8.457 13.748 -17.036 1.00 74.21 H new ATOM 0 HB VAL A 39 6.617 12.181 -17.133 1.00 0.25 H new ATOM 0 HG11 VAL A 39 6.838 11.043 -14.963 1.00 1.34 H new ATOM 0 HG12 VAL A 39 8.406 11.636 -15.562 1.00 1.34 H new ATOM 0 HG13 VAL A 39 7.558 12.516 -14.269 1.00 1.34 H new ATOM 0 HG21 VAL A 39 4.754 12.242 -15.524 1.00 24.20 H new ATOM 0 HG22 VAL A 39 5.387 13.764 -14.855 1.00 24.20 H new ATOM 0 HG23 VAL A 39 4.802 13.706 -16.535 1.00 24.20 H new ATOM 608 N GLU A 40 6.620 14.494 -18.754 1.00 51.44 N ATOM 609 CA GLU A 40 5.876 15.245 -19.759 1.00 23.21 C ATOM 610 C GLU A 40 4.506 14.617 -20.004 1.00 70.30 C ATOM 611 O GLU A 40 4.396 13.412 -20.231 1.00 12.23 O ATOM 612 CB GLU A 40 6.663 15.305 -21.069 1.00 62.03 C ATOM 613 CG GLU A 40 5.867 15.873 -22.232 1.00 44.45 C ATOM 614 CD GLU A 40 6.685 15.979 -23.503 1.00 74.44 C ATOM 615 OE1 GLU A 40 7.857 16.405 -23.422 1.00 22.01 O ATOM 616 OE2 GLU A 40 6.156 15.635 -24.581 1.00 4.53 O ATOM 0 H GLU A 40 7.045 13.633 -19.099 1.00 51.44 H new ATOM 0 HA GLU A 40 5.730 16.258 -19.384 1.00 23.21 H new ATOM 0 HB2 GLU A 40 7.555 15.913 -20.919 1.00 62.03 H new ATOM 0 HB3 GLU A 40 7.000 14.301 -21.327 1.00 62.03 H new ATOM 0 HG2 GLU A 40 4.998 15.241 -22.415 1.00 44.45 H new ATOM 0 HG3 GLU A 40 5.492 16.860 -21.963 1.00 44.45 H new ATOM 623 N TYR A 41 3.467 15.442 -19.955 1.00 25.11 N ATOM 624 CA TYR A 41 2.105 14.968 -20.168 1.00 1.14 C ATOM 625 C TYR A 41 1.269 16.019 -20.893 1.00 11.12 C ATOM 626 O TYR A 41 1.128 17.147 -20.424 1.00 63.22 O ATOM 627 CB TYR A 41 1.450 14.613 -18.831 1.00 65.25 C ATOM 628 CG TYR A 41 -0.005 14.221 -18.954 1.00 51.45 C ATOM 629 CD1 TYR A 41 -0.999 15.186 -19.050 1.00 11.24 C ATOM 630 CD2 TYR A 41 -0.384 12.884 -18.976 1.00 61.35 C ATOM 631 CE1 TYR A 41 -2.330 14.831 -19.161 1.00 54.34 C ATOM 632 CE2 TYR A 41 -1.712 12.521 -19.089 1.00 13.41 C ATOM 633 CZ TYR A 41 -2.681 13.498 -19.181 1.00 53.31 C ATOM 634 OH TYR A 41 -4.005 13.140 -19.294 1.00 2.22 O ATOM 0 H TYR A 41 3.542 16.442 -19.770 1.00 25.11 H new ATOM 0 HA TYR A 41 2.152 14.074 -20.790 1.00 1.14 H new ATOM 0 HB2 TYR A 41 2.001 13.792 -18.373 1.00 65.25 H new ATOM 0 HB3 TYR A 41 1.532 15.467 -18.158 1.00 65.25 H new ATOM 0 HD1 TYR A 41 -0.727 16.231 -19.038 1.00 11.24 H new ATOM 0 HD2 TYR A 41 0.372 12.116 -18.904 1.00 61.35 H new ATOM 0 HE1 TYR A 41 -3.091 15.594 -19.232 1.00 54.34 H new ATOM 0 HE2 TYR A 41 -1.990 11.478 -19.105 1.00 13.41 H new ATOM 0 HH TYR A 41 -4.081 12.163 -19.294 1.00 2.22 H new ATOM 644 N ASN A 42 0.716 15.638 -22.040 1.00 22.22 N ATOM 645 CA ASN A 42 -0.105 16.547 -22.831 1.00 1.25 C ATOM 646 C ASN A 42 0.716 17.733 -23.324 1.00 65.13 C ATOM 647 O ASN A 42 0.183 18.819 -23.554 1.00 31.14 O ATOM 648 CB ASN A 42 -1.294 17.043 -22.005 1.00 30.23 C ATOM 649 CG ASN A 42 -2.470 17.454 -22.871 1.00 74.54 C ATOM 650 OD1 ASN A 42 -2.292 17.922 -23.996 1.00 61.43 O ATOM 651 ND2 ASN A 42 -3.678 17.282 -22.350 1.00 30.43 N ATOM 0 H ASN A 42 0.822 14.707 -22.442 1.00 22.22 H new ATOM 0 HA ASN A 42 -0.476 16.000 -23.698 1.00 1.25 H new ATOM 0 HB2 ASN A 42 -1.609 16.257 -21.319 1.00 30.23 H new ATOM 0 HB3 ASN A 42 -0.981 17.891 -21.396 1.00 30.23 H new ATOM 0 HD21 ASN A 42 -4.506 17.541 -22.886 1.00 30.43 H new ATOM 0 HD22 ASN A 42 -3.778 16.890 -21.414 1.00 30.43 H new ATOM 658 N GLY A 43 2.018 17.519 -23.486 1.00 41.03 N ATOM 659 CA GLY A 43 2.893 18.579 -23.952 1.00 24.10 C ATOM 660 C GLY A 43 3.265 19.550 -22.849 1.00 2.22 C ATOM 661 O GLY A 43 3.703 20.669 -23.118 1.00 20.44 O ATOM 0 H GLY A 43 2.483 16.630 -23.303 1.00 41.03 H new ATOM 0 HA2 GLY A 43 3.800 18.141 -24.367 1.00 24.10 H new ATOM 0 HA3 GLY A 43 2.403 19.122 -24.760 1.00 24.10 H new ATOM 665 N LYS A 44 3.089 19.124 -21.603 1.00 34.21 N ATOM 666 CA LYS A 44 3.409 19.962 -20.454 1.00 24.31 C ATOM 667 C LYS A 44 4.494 19.319 -19.596 1.00 42.13 C ATOM 668 O LYS A 44 5.028 18.264 -19.941 1.00 62.52 O ATOM 669 CB LYS A 44 2.156 20.207 -19.610 1.00 42.32 C ATOM 670 CG LYS A 44 1.137 21.111 -20.283 1.00 72.21 C ATOM 671 CD LYS A 44 0.704 22.242 -19.366 1.00 24.12 C ATOM 672 CE LYS A 44 -0.804 22.442 -19.402 1.00 41.12 C ATOM 673 NZ LYS A 44 -1.169 23.875 -19.579 1.00 32.22 N ATOM 0 H LYS A 44 2.726 18.202 -21.363 1.00 34.21 H new ATOM 0 HA LYS A 44 3.782 20.916 -20.826 1.00 24.31 H new ATOM 0 HB2 LYS A 44 1.687 19.249 -19.385 1.00 42.32 H new ATOM 0 HB3 LYS A 44 2.450 20.650 -18.658 1.00 42.32 H new ATOM 0 HG2 LYS A 44 1.564 21.525 -21.197 1.00 72.21 H new ATOM 0 HG3 LYS A 44 0.266 20.525 -20.575 1.00 72.21 H new ATOM 0 HD2 LYS A 44 1.019 22.025 -18.345 1.00 24.12 H new ATOM 0 HD3 LYS A 44 1.202 23.165 -19.664 1.00 24.12 H new ATOM 0 HE2 LYS A 44 -1.229 21.856 -20.217 1.00 41.12 H new ATOM 0 HE3 LYS A 44 -1.242 22.067 -18.477 1.00 41.12 H new ATOM 0 HZ1 LYS A 44 -2.205 23.970 -19.599 1.00 32.22 H new ATOM 0 HZ2 LYS A 44 -0.785 24.431 -18.788 1.00 32.22 H new ATOM 0 HZ3 LYS A 44 -0.772 24.226 -20.474 1.00 32.22 H new ATOM 687 N LEU A 45 4.814 19.959 -18.477 1.00 51.51 N ATOM 688 CA LEU A 45 5.835 19.449 -17.568 1.00 12.53 C ATOM 689 C LEU A 45 5.430 19.672 -16.114 1.00 74.23 C ATOM 690 O LEU A 45 5.347 20.810 -15.651 1.00 11.41 O ATOM 691 CB LEU A 45 7.177 20.126 -17.846 1.00 74.23 C ATOM 692 CG LEU A 45 8.132 19.369 -18.771 1.00 30.43 C ATOM 693 CD1 LEU A 45 9.445 20.124 -18.917 1.00 23.24 C ATOM 694 CD2 LEU A 45 8.379 17.962 -18.247 1.00 61.31 C ATOM 0 H LEU A 45 4.381 20.832 -18.177 1.00 51.51 H new ATOM 0 HA LEU A 45 5.935 18.377 -17.737 1.00 12.53 H new ATOM 0 HB2 LEU A 45 6.983 21.107 -18.281 1.00 74.23 H new ATOM 0 HB3 LEU A 45 7.681 20.293 -16.894 1.00 74.23 H new ATOM 0 HG LEU A 45 7.669 19.293 -19.755 1.00 30.43 H new ATOM 0 HD11 LEU A 45 10.111 19.570 -19.578 1.00 23.24 H new ATOM 0 HD12 LEU A 45 9.252 21.111 -19.339 1.00 23.24 H new ATOM 0 HD13 LEU A 45 9.913 20.233 -17.939 1.00 23.24 H new ATOM 0 HD21 LEU A 45 9.060 17.438 -18.918 1.00 61.31 H new ATOM 0 HD22 LEU A 45 8.820 18.017 -17.252 1.00 61.31 H new ATOM 0 HD23 LEU A 45 7.434 17.422 -18.196 1.00 61.31 H new ATOM 706 N TYR A 46 5.183 18.580 -15.401 1.00 32.50 N ATOM 707 CA TYR A 46 4.788 18.657 -13.999 1.00 73.22 C ATOM 708 C TYR A 46 5.849 18.029 -13.098 1.00 51.53 C ATOM 709 O TYR A 46 6.660 17.219 -13.547 1.00 34.44 O ATOM 710 CB TYR A 46 3.444 17.957 -13.787 1.00 64.41 C ATOM 711 CG TYR A 46 2.337 18.495 -14.665 1.00 74.11 C ATOM 712 CD1 TYR A 46 1.622 19.629 -14.299 1.00 21.31 C ATOM 713 CD2 TYR A 46 2.004 17.868 -15.860 1.00 71.53 C ATOM 714 CE1 TYR A 46 0.610 20.124 -15.097 1.00 12.52 C ATOM 715 CE2 TYR A 46 0.994 18.357 -16.665 1.00 33.15 C ATOM 716 CZ TYR A 46 0.299 19.484 -16.279 1.00 52.01 C ATOM 717 OH TYR A 46 -0.710 19.973 -17.078 1.00 74.41 O ATOM 0 H TYR A 46 5.249 17.631 -15.770 1.00 32.50 H new ATOM 0 HA TYR A 46 4.688 19.709 -13.733 1.00 73.22 H new ATOM 0 HB2 TYR A 46 3.564 16.891 -13.980 1.00 64.41 H new ATOM 0 HB3 TYR A 46 3.151 18.060 -12.742 1.00 64.41 H new ATOM 0 HD1 TYR A 46 1.862 20.132 -13.374 1.00 21.31 H new ATOM 0 HD2 TYR A 46 2.544 16.984 -16.164 1.00 71.53 H new ATOM 0 HE1 TYR A 46 0.065 21.007 -14.798 1.00 12.52 H new ATOM 0 HE2 TYR A 46 0.750 17.860 -17.592 1.00 33.15 H new ATOM 0 HH TYR A 46 -0.801 19.408 -17.873 1.00 74.41 H new ATOM 727 N LYS A 47 5.834 18.410 -11.825 1.00 53.12 N ATOM 728 CA LYS A 47 6.792 17.885 -10.859 1.00 14.42 C ATOM 729 C LYS A 47 6.091 17.470 -9.570 1.00 70.31 C ATOM 730 O LYS A 47 5.482 18.295 -8.889 1.00 55.45 O ATOM 731 CB LYS A 47 7.866 18.931 -10.555 1.00 24.10 C ATOM 732 CG LYS A 47 8.762 18.561 -9.387 1.00 32.44 C ATOM 733 CD LYS A 47 10.182 19.065 -9.590 1.00 11.34 C ATOM 734 CE LYS A 47 10.412 20.387 -8.872 1.00 54.41 C ATOM 735 NZ LYS A 47 11.214 20.211 -7.630 1.00 52.11 N ATOM 0 H LYS A 47 5.169 19.080 -11.438 1.00 53.12 H new ATOM 0 HA LYS A 47 7.265 17.005 -11.294 1.00 14.42 H new ATOM 0 HB2 LYS A 47 8.482 19.076 -11.443 1.00 24.10 H new ATOM 0 HB3 LYS A 47 7.383 19.885 -10.343 1.00 24.10 H new ATOM 0 HG2 LYS A 47 8.354 18.981 -8.467 1.00 32.44 H new ATOM 0 HG3 LYS A 47 8.774 17.478 -9.265 1.00 32.44 H new ATOM 0 HD2 LYS A 47 10.889 18.322 -9.222 1.00 11.34 H new ATOM 0 HD3 LYS A 47 10.376 19.190 -10.655 1.00 11.34 H new ATOM 0 HE2 LYS A 47 10.925 21.079 -9.540 1.00 54.41 H new ATOM 0 HE3 LYS A 47 9.451 20.837 -8.623 1.00 54.41 H new ATOM 0 HZ1 LYS A 47 11.349 21.134 -7.170 1.00 52.11 H new ATOM 0 HZ2 LYS A 47 10.713 19.571 -6.981 1.00 52.11 H new ATOM 0 HZ3 LYS A 47 12.141 19.805 -7.870 1.00 52.11 H new ATOM 749 N ALA A 48 6.184 16.186 -9.239 1.00 3.23 N ATOM 750 CA ALA A 48 5.562 15.663 -8.028 1.00 13.40 C ATOM 751 C ALA A 48 6.104 16.362 -6.786 1.00 70.34 C ATOM 752 O ALA A 48 7.289 16.254 -6.468 1.00 63.31 O ATOM 753 CB ALA A 48 5.782 14.161 -7.930 1.00 31.54 C ATOM 0 H ALA A 48 6.684 15.489 -9.792 1.00 3.23 H new ATOM 0 HA ALA A 48 4.491 15.860 -8.084 1.00 13.40 H new ATOM 0 HB1 ALA A 48 5.313 13.783 -7.022 1.00 31.54 H new ATOM 0 HB2 ALA A 48 5.340 13.671 -8.798 1.00 31.54 H new ATOM 0 HB3 ALA A 48 6.851 13.951 -7.900 1.00 31.54 H new ATOM 759 N LYS A 49 5.231 17.079 -6.088 1.00 51.00 N ATOM 760 CA LYS A 49 5.621 17.797 -4.880 1.00 15.10 C ATOM 761 C LYS A 49 6.172 16.836 -3.832 1.00 31.54 C ATOM 762 O LYS A 49 7.236 17.071 -3.259 1.00 24.44 O ATOM 763 CB LYS A 49 4.425 18.561 -4.307 1.00 74.24 C ATOM 764 CG LYS A 49 3.656 19.355 -5.349 1.00 51.30 C ATOM 765 CD LYS A 49 2.839 20.466 -4.711 1.00 41.35 C ATOM 766 CE LYS A 49 2.902 21.746 -5.532 1.00 32.14 C ATOM 767 NZ LYS A 49 2.374 22.915 -4.777 1.00 2.41 N ATOM 0 H LYS A 49 4.247 17.179 -6.338 1.00 51.00 H new ATOM 0 HA LYS A 49 6.404 18.507 -5.146 1.00 15.10 H new ATOM 0 HB2 LYS A 49 3.748 17.854 -3.829 1.00 74.24 H new ATOM 0 HB3 LYS A 49 4.777 19.241 -3.531 1.00 74.24 H new ATOM 0 HG2 LYS A 49 4.353 19.782 -6.070 1.00 51.30 H new ATOM 0 HG3 LYS A 49 2.995 18.687 -5.902 1.00 51.30 H new ATOM 0 HD2 LYS A 49 1.802 20.146 -4.613 1.00 41.35 H new ATOM 0 HD3 LYS A 49 3.209 20.659 -3.704 1.00 41.35 H new ATOM 0 HE2 LYS A 49 3.934 21.939 -5.825 1.00 32.14 H new ATOM 0 HE3 LYS A 49 2.329 21.617 -6.450 1.00 32.14 H new ATOM 0 HZ1 LYS A 49 2.434 23.767 -5.370 1.00 2.41 H new ATOM 0 HZ2 LYS A 49 1.381 22.742 -4.519 1.00 2.41 H new ATOM 0 HZ3 LYS A 49 2.937 23.054 -3.914 1.00 2.41 H new ATOM 781 N TYR A 50 5.443 15.752 -3.587 1.00 24.54 N ATOM 782 CA TYR A 50 5.859 14.756 -2.606 1.00 72.14 C ATOM 783 C TYR A 50 5.534 13.347 -3.089 1.00 61.12 C ATOM 784 O TYR A 50 4.860 13.167 -4.103 1.00 14.30 O ATOM 785 CB TYR A 50 5.177 15.017 -1.262 1.00 63.13 C ATOM 786 CG TYR A 50 3.725 14.598 -1.229 1.00 23.41 C ATOM 787 CD1 TYR A 50 2.801 15.158 -2.102 1.00 1.51 C ATOM 788 CD2 TYR A 50 3.277 13.643 -0.324 1.00 70.53 C ATOM 789 CE1 TYR A 50 1.472 14.778 -2.075 1.00 45.11 C ATOM 790 CE2 TYR A 50 1.952 13.257 -0.290 1.00 42.43 C ATOM 791 CZ TYR A 50 1.053 13.828 -1.168 1.00 35.22 C ATOM 792 OH TYR A 50 -0.269 13.446 -1.137 1.00 44.42 O ATOM 0 H TYR A 50 4.561 15.541 -4.054 1.00 24.54 H new ATOM 0 HA TYR A 50 6.939 14.837 -2.479 1.00 72.14 H new ATOM 0 HB2 TYR A 50 5.718 14.484 -0.480 1.00 63.13 H new ATOM 0 HB3 TYR A 50 5.245 16.080 -1.030 1.00 63.13 H new ATOM 0 HD1 TYR A 50 3.126 15.903 -2.814 1.00 1.51 H new ATOM 0 HD2 TYR A 50 3.978 13.195 0.365 1.00 70.53 H new ATOM 0 HE1 TYR A 50 0.766 15.223 -2.761 1.00 45.11 H new ATOM 0 HE2 TYR A 50 1.621 12.513 0.419 1.00 42.43 H new ATOM 0 HH TYR A 50 -0.397 12.768 -0.442 1.00 44.42 H new ATOM 802 N TRP A 51 6.017 12.351 -2.355 1.00 53.13 N ATOM 803 CA TRP A 51 5.777 10.955 -2.708 1.00 65.04 C ATOM 804 C TRP A 51 4.294 10.705 -2.959 1.00 72.54 C ATOM 805 O TRP A 51 3.475 10.796 -2.044 1.00 73.52 O ATOM 806 CB TRP A 51 6.283 10.033 -1.598 1.00 42.33 C ATOM 807 CG TRP A 51 6.885 8.760 -2.112 1.00 24.01 C ATOM 808 CD1 TRP A 51 8.097 8.617 -2.725 1.00 14.04 C ATOM 809 CD2 TRP A 51 6.302 7.454 -2.058 1.00 64.50 C ATOM 810 NE1 TRP A 51 8.302 7.298 -3.056 1.00 3.03 N ATOM 811 CE2 TRP A 51 7.216 6.565 -2.656 1.00 13.44 C ATOM 812 CE3 TRP A 51 5.098 6.948 -1.560 1.00 54.44 C ATOM 813 CZ2 TRP A 51 6.961 5.201 -2.770 1.00 13.40 C ATOM 814 CZ3 TRP A 51 4.846 5.594 -1.675 1.00 64.11 C ATOM 815 CH2 TRP A 51 5.774 4.733 -2.275 1.00 40.12 C ATOM 0 H TRP A 51 6.577 12.483 -1.513 1.00 53.13 H new ATOM 0 HA TRP A 51 6.323 10.738 -3.626 1.00 65.04 H new ATOM 0 HB2 TRP A 51 7.027 10.565 -1.005 1.00 42.33 H new ATOM 0 HB3 TRP A 51 5.456 9.792 -0.930 1.00 42.33 H new ATOM 0 HD1 TRP A 51 8.791 9.421 -2.921 1.00 14.04 H new ATOM 0 HE1 TRP A 51 9.129 6.926 -3.524 1.00 3.03 H new ATOM 0 HE3 TRP A 51 4.377 7.603 -1.094 1.00 54.44 H new ATOM 0 HZ2 TRP A 51 7.675 4.536 -3.233 1.00 13.40 H new ATOM 0 HZ3 TRP A 51 3.918 5.193 -1.296 1.00 64.11 H new ATOM 0 HH2 TRP A 51 5.548 3.679 -2.348 1.00 40.12 H new ATOM 826 N THR A 52 3.954 10.388 -4.205 1.00 21.23 N ATOM 827 CA THR A 52 2.569 10.125 -4.575 1.00 72.10 C ATOM 828 C THR A 52 2.488 9.353 -5.887 1.00 72.33 C ATOM 829 O THR A 52 3.403 9.408 -6.710 1.00 22.45 O ATOM 830 CB THR A 52 1.766 11.432 -4.710 1.00 12.24 C ATOM 831 OG1 THR A 52 2.054 12.301 -3.609 1.00 71.13 O ATOM 832 CG2 THR A 52 0.272 11.146 -4.759 1.00 50.32 C ATOM 0 H THR A 52 4.619 10.307 -4.974 1.00 21.23 H new ATOM 0 HA THR A 52 2.137 9.523 -3.776 1.00 72.10 H new ATOM 0 HB THR A 52 2.059 11.917 -5.641 1.00 12.24 H new ATOM 0 HG1 THR A 52 1.433 13.059 -3.619 1.00 71.13 H new ATOM 0 HG21 THR A 52 -0.275 12.084 -4.854 1.00 50.32 H new ATOM 0 HG22 THR A 52 0.051 10.509 -5.615 1.00 50.32 H new ATOM 0 HG23 THR A 52 -0.032 10.640 -3.842 1.00 50.32 H new ATOM 840 N THR A 53 1.387 8.633 -6.079 1.00 24.24 N ATOM 841 CA THR A 53 1.186 7.850 -7.290 1.00 53.23 C ATOM 842 C THR A 53 -0.169 8.149 -7.921 1.00 23.42 C ATOM 843 O THR A 53 -1.209 7.750 -7.398 1.00 35.14 O ATOM 844 CB THR A 53 1.285 6.339 -7.006 1.00 21.30 C ATOM 845 OG1 THR A 53 0.178 5.918 -6.201 1.00 61.43 O ATOM 846 CG2 THR A 53 2.590 6.006 -6.298 1.00 23.54 C ATOM 0 H THR A 53 0.620 8.577 -5.409 1.00 24.24 H new ATOM 0 HA THR A 53 1.977 8.134 -7.984 1.00 53.23 H new ATOM 0 HB THR A 53 1.262 5.810 -7.959 1.00 21.30 H new ATOM 0 HG1 THR A 53 -0.540 6.583 -6.258 1.00 61.43 H new ATOM 0 HG21 THR A 53 2.637 4.934 -6.108 1.00 23.54 H new ATOM 0 HG22 THR A 53 3.430 6.301 -6.926 1.00 23.54 H new ATOM 0 HG23 THR A 53 2.638 6.545 -5.352 1.00 23.54 H new ATOM 854 N SER A 54 -0.150 8.854 -9.047 1.00 74.21 N ATOM 855 CA SER A 54 -1.378 9.209 -9.748 1.00 24.25 C ATOM 856 C SER A 54 -1.075 10.047 -10.987 1.00 2.02 C ATOM 857 O SER A 54 -0.098 10.794 -11.037 1.00 52.24 O ATOM 858 CB SER A 54 -2.317 9.978 -8.816 1.00 45.20 C ATOM 859 OG SER A 54 -1.612 10.514 -7.710 1.00 63.12 O ATOM 0 H SER A 54 0.703 9.191 -9.494 1.00 74.21 H new ATOM 0 HA SER A 54 -1.865 8.287 -10.065 1.00 24.25 H new ATOM 0 HB2 SER A 54 -2.802 10.784 -9.367 1.00 45.20 H new ATOM 0 HB3 SER A 54 -3.106 9.315 -8.461 1.00 45.20 H new ATOM 0 HG SER A 54 -2.234 11.002 -7.131 1.00 63.12 H new ATOM 865 N PRO A 55 -1.933 9.920 -12.009 1.00 54.15 N ATOM 866 CA PRO A 55 -1.779 10.657 -13.267 1.00 55.25 C ATOM 867 C PRO A 55 -2.045 12.149 -13.102 1.00 62.22 C ATOM 868 O PRO A 55 -2.795 12.576 -12.224 1.00 63.33 O ATOM 869 CB PRO A 55 -2.832 10.024 -14.181 1.00 25.42 C ATOM 870 CG PRO A 55 -3.861 9.481 -13.251 1.00 11.50 C ATOM 871 CD PRO A 55 -3.120 9.048 -12.017 1.00 74.15 C ATOM 0 HA PRO A 55 -0.763 10.591 -13.655 1.00 55.25 H new ATOM 0 HB2 PRO A 55 -3.261 10.760 -14.860 1.00 25.42 H new ATOM 0 HB3 PRO A 55 -2.399 9.236 -14.797 1.00 25.42 H new ATOM 0 HG2 PRO A 55 -4.608 10.238 -13.012 1.00 11.50 H new ATOM 0 HG3 PRO A 55 -4.390 8.642 -13.702 1.00 11.50 H new ATOM 0 HD2 PRO A 55 -3.723 9.181 -11.119 1.00 74.15 H new ATOM 0 HD3 PRO A 55 -2.844 7.994 -12.063 1.00 74.15 H new ATOM 879 N PRO A 56 -1.417 12.962 -13.964 1.00 41.22 N ATOM 880 CA PRO A 56 -1.572 14.420 -13.933 1.00 0.14 C ATOM 881 C PRO A 56 -2.963 14.865 -14.374 1.00 30.42 C ATOM 882 O PRO A 56 -3.482 14.398 -15.388 1.00 60.14 O ATOM 883 CB PRO A 56 -0.514 14.910 -14.925 1.00 1.55 C ATOM 884 CG PRO A 56 -0.310 13.766 -15.857 1.00 31.24 C ATOM 885 CD PRO A 56 -0.508 12.522 -15.036 1.00 24.23 C ATOM 0 HA PRO A 56 -1.451 14.822 -12.927 1.00 0.14 H new ATOM 0 HB2 PRO A 56 -0.852 15.799 -15.457 1.00 1.55 H new ATOM 0 HB3 PRO A 56 0.413 15.176 -14.416 1.00 1.55 H new ATOM 0 HG2 PRO A 56 -1.019 13.805 -16.684 1.00 31.24 H new ATOM 0 HG3 PRO A 56 0.689 13.791 -16.293 1.00 31.24 H new ATOM 0 HD2 PRO A 56 -0.943 11.716 -15.626 1.00 24.23 H new ATOM 0 HD3 PRO A 56 0.435 12.150 -14.636 1.00 24.23 H new ATOM 893 N SER A 57 -3.561 15.770 -13.605 1.00 54.21 N ATOM 894 CA SER A 57 -4.893 16.275 -13.915 1.00 74.32 C ATOM 895 C SER A 57 -5.380 17.227 -12.827 1.00 10.11 C ATOM 896 O SER A 57 -5.371 18.445 -13.003 1.00 40.04 O ATOM 897 CB SER A 57 -5.877 15.114 -14.072 1.00 44.53 C ATOM 898 OG SER A 57 -7.213 15.551 -13.887 1.00 40.42 O ATOM 0 H SER A 57 -3.144 16.168 -12.763 1.00 54.21 H new ATOM 0 HA SER A 57 -4.837 16.824 -14.855 1.00 74.32 H new ATOM 0 HB2 SER A 57 -5.769 14.673 -15.063 1.00 44.53 H new ATOM 0 HB3 SER A 57 -5.642 14.334 -13.348 1.00 44.53 H new ATOM 0 HG SER A 57 -7.823 14.792 -13.994 1.00 40.42 H new ATOM 904 N ASP A 58 -5.804 16.661 -11.703 1.00 2.12 N ATOM 905 CA ASP A 58 -6.295 17.457 -10.584 1.00 64.55 C ATOM 906 C ASP A 58 -5.721 16.952 -9.264 1.00 34.24 C ATOM 907 O ASP A 58 -6.094 15.883 -8.782 1.00 14.23 O ATOM 908 CB ASP A 58 -7.823 17.423 -10.536 1.00 42.41 C ATOM 909 CG ASP A 58 -8.453 18.506 -11.390 1.00 63.24 C ATOM 910 OD1 ASP A 58 -7.840 19.585 -11.528 1.00 60.43 O ATOM 911 OD2 ASP A 58 -9.560 18.274 -11.920 1.00 73.32 O ATOM 0 H ASP A 58 -5.818 15.654 -11.542 1.00 2.12 H new ATOM 0 HA ASP A 58 -5.967 18.486 -10.732 1.00 64.55 H new ATOM 0 HB2 ASP A 58 -8.173 16.448 -10.875 1.00 42.41 H new ATOM 0 HB3 ASP A 58 -8.154 17.540 -9.504 1.00 42.41 H new ATOM 916 N ASP A 59 -4.810 17.727 -8.684 1.00 44.52 N ATOM 917 CA ASP A 59 -4.186 17.358 -7.420 1.00 74.40 C ATOM 918 C ASP A 59 -4.448 18.417 -6.354 1.00 70.44 C ATOM 919 O ASP A 59 -3.628 19.302 -6.109 1.00 3.21 O ATOM 920 CB ASP A 59 -2.680 17.168 -7.608 1.00 71.53 C ATOM 921 CG ASP A 59 -2.352 16.249 -8.768 1.00 50.31 C ATOM 922 OD1 ASP A 59 -2.479 15.017 -8.604 1.00 63.42 O ATOM 923 OD2 ASP A 59 -1.970 16.761 -9.841 1.00 62.01 O ATOM 0 H ASP A 59 -4.488 18.615 -9.070 1.00 44.52 H new ATOM 0 HA ASP A 59 -4.625 16.418 -7.087 1.00 74.40 H new ATOM 0 HB2 ASP A 59 -2.212 18.139 -7.774 1.00 71.53 H new ATOM 0 HB3 ASP A 59 -2.251 16.760 -6.693 1.00 71.53 H new ATOM 928 N PRO A 60 -5.619 18.327 -5.705 1.00 73.41 N ATOM 929 CA PRO A 60 -6.016 19.270 -4.655 1.00 54.22 C ATOM 930 C PRO A 60 -5.188 19.107 -3.386 1.00 73.51 C ATOM 931 O PRO A 60 -5.276 19.921 -2.466 1.00 42.44 O ATOM 932 CB PRO A 60 -7.480 18.908 -4.390 1.00 70.41 C ATOM 933 CG PRO A 60 -7.597 17.480 -4.798 1.00 31.52 C ATOM 934 CD PRO A 60 -6.643 17.297 -5.946 1.00 3.30 C ATOM 0 HA PRO A 60 -5.867 20.306 -4.959 1.00 54.22 H new ATOM 0 HB2 PRO A 60 -7.737 19.042 -3.339 1.00 70.41 H new ATOM 0 HB3 PRO A 60 -8.155 19.541 -4.966 1.00 70.41 H new ATOM 0 HG2 PRO A 60 -7.344 16.816 -3.971 1.00 31.52 H new ATOM 0 HG3 PRO A 60 -8.618 17.242 -5.097 1.00 31.52 H new ATOM 0 HD2 PRO A 60 -6.212 16.296 -5.955 1.00 3.30 H new ATOM 0 HD3 PRO A 60 -7.138 17.439 -6.907 1.00 3.30 H new ATOM 942 N TYR A 61 -4.383 18.052 -3.341 1.00 13.53 N ATOM 943 CA TYR A 61 -3.541 17.781 -2.183 1.00 22.51 C ATOM 944 C TYR A 61 -2.091 18.170 -2.460 1.00 41.22 C ATOM 945 O TYR A 61 -1.182 17.788 -1.725 1.00 1.43 O ATOM 946 CB TYR A 61 -3.619 16.301 -1.804 1.00 25.44 C ATOM 947 CG TYR A 61 -3.896 15.388 -2.976 1.00 70.34 C ATOM 948 CD1 TYR A 61 -5.196 15.138 -3.396 1.00 73.15 C ATOM 949 CD2 TYR A 61 -2.855 14.777 -3.666 1.00 65.14 C ATOM 950 CE1 TYR A 61 -5.453 14.305 -4.467 1.00 20.11 C ATOM 951 CE2 TYR A 61 -3.104 13.944 -4.740 1.00 72.23 C ATOM 952 CZ TYR A 61 -4.403 13.710 -5.135 1.00 53.30 C ATOM 953 OH TYR A 61 -4.655 12.880 -6.204 1.00 0.30 O ATOM 0 H TYR A 61 -4.296 17.370 -4.094 1.00 13.53 H new ATOM 0 HA TYR A 61 -3.908 18.382 -1.351 1.00 22.51 H new ATOM 0 HB2 TYR A 61 -2.679 16.004 -1.338 1.00 25.44 H new ATOM 0 HB3 TYR A 61 -4.402 16.167 -1.057 1.00 25.44 H new ATOM 0 HD1 TYR A 61 -6.020 15.603 -2.876 1.00 73.15 H new ATOM 0 HD2 TYR A 61 -1.836 14.956 -3.358 1.00 65.14 H new ATOM 0 HE1 TYR A 61 -6.470 14.120 -4.780 1.00 20.11 H new ATOM 0 HE2 TYR A 61 -2.284 13.479 -5.267 1.00 72.23 H new ATOM 0 HH TYR A 61 -3.808 12.543 -6.564 1.00 0.30 H new ATOM 963 N GLY A 62 -1.885 18.935 -3.528 1.00 72.23 N ATOM 964 CA GLY A 62 -0.546 19.364 -3.885 1.00 42.35 C ATOM 965 C GLY A 62 0.380 18.199 -4.173 1.00 41.23 C ATOM 966 O GLY A 62 1.480 18.123 -3.628 1.00 70.52 O ATOM 0 H GLY A 62 -2.621 19.265 -4.152 1.00 72.23 H new ATOM 0 HA2 GLY A 62 -0.597 20.009 -4.762 1.00 42.35 H new ATOM 0 HA3 GLY A 62 -0.131 19.962 -3.073 1.00 42.35 H new ATOM 970 N SER A 63 -0.067 17.288 -5.031 1.00 31.13 N ATOM 971 CA SER A 63 0.727 16.117 -5.386 1.00 2.41 C ATOM 972 C SER A 63 1.597 16.402 -6.606 1.00 33.34 C ATOM 973 O SER A 63 2.572 15.694 -6.864 1.00 62.31 O ATOM 974 CB SER A 63 -0.186 14.921 -5.664 1.00 1.30 C ATOM 975 OG SER A 63 0.278 14.172 -6.774 1.00 63.35 O ATOM 0 H SER A 63 -0.975 17.338 -5.493 1.00 31.13 H new ATOM 0 HA SER A 63 1.378 15.880 -4.544 1.00 2.41 H new ATOM 0 HB2 SER A 63 -0.231 14.281 -4.783 1.00 1.30 H new ATOM 0 HB3 SER A 63 -1.200 15.271 -5.856 1.00 1.30 H new ATOM 0 HG SER A 63 0.115 14.675 -7.599 1.00 63.35 H new ATOM 981 N TRP A 64 1.239 17.440 -7.351 1.00 41.41 N ATOM 982 CA TRP A 64 1.988 17.818 -8.545 1.00 22.11 C ATOM 983 C TRP A 64 2.207 19.326 -8.595 1.00 12.11 C ATOM 984 O TRP A 64 1.494 20.087 -7.941 1.00 42.21 O ATOM 985 CB TRP A 64 1.249 17.356 -9.802 1.00 75.43 C ATOM 986 CG TRP A 64 1.473 15.909 -10.124 1.00 72.31 C ATOM 987 CD1 TRP A 64 0.641 14.866 -9.830 1.00 41.53 C ATOM 988 CD2 TRP A 64 2.603 15.345 -10.798 1.00 32.30 C ATOM 989 NE1 TRP A 64 1.186 13.689 -10.281 1.00 54.54 N ATOM 990 CE2 TRP A 64 2.390 13.956 -10.880 1.00 14.35 C ATOM 991 CE3 TRP A 64 3.775 15.880 -11.341 1.00 53.22 C ATOM 992 CZ2 TRP A 64 3.304 13.096 -11.482 1.00 41.42 C ATOM 993 CZ3 TRP A 64 4.681 15.025 -11.939 1.00 34.12 C ATOM 994 CH2 TRP A 64 4.442 13.646 -12.006 1.00 73.22 C ATOM 0 H TRP A 64 0.435 18.035 -7.151 1.00 41.41 H new ATOM 0 HA TRP A 64 2.961 17.329 -8.503 1.00 22.11 H new ATOM 0 HB2 TRP A 64 0.181 17.531 -9.672 1.00 75.43 H new ATOM 0 HB3 TRP A 64 1.571 17.963 -10.648 1.00 75.43 H new ATOM 0 HD1 TRP A 64 -0.306 14.954 -9.318 1.00 41.53 H new ATOM 0 HE1 TRP A 64 0.763 12.766 -10.186 1.00 54.54 H new ATOM 0 HE3 TRP A 64 3.969 16.941 -11.294 1.00 53.22 H new ATOM 0 HZ2 TRP A 64 3.121 12.033 -11.534 1.00 41.42 H new ATOM 0 HZ3 TRP A 64 5.590 15.427 -12.362 1.00 34.12 H new ATOM 0 HH2 TRP A 64 5.170 13.005 -12.480 1.00 73.22 H new ATOM 1005 N GLU A 65 3.197 19.751 -9.373 1.00 15.43 N ATOM 1006 CA GLU A 65 3.508 21.169 -9.507 1.00 33.02 C ATOM 1007 C GLU A 65 3.969 21.494 -10.925 1.00 30.34 C ATOM 1008 O GLU A 65 5.029 21.045 -11.364 1.00 22.23 O ATOM 1009 CB GLU A 65 4.590 21.573 -8.502 1.00 50.00 C ATOM 1010 CG GLU A 65 4.674 23.072 -8.269 1.00 13.21 C ATOM 1011 CD GLU A 65 5.515 23.427 -7.058 1.00 52.22 C ATOM 1012 OE1 GLU A 65 6.225 22.536 -6.546 1.00 41.13 O ATOM 1013 OE2 GLU A 65 5.463 24.597 -6.623 1.00 35.32 O ATOM 0 H GLU A 65 3.797 19.134 -9.920 1.00 15.43 H new ATOM 0 HA GLU A 65 2.600 21.735 -9.301 1.00 33.02 H new ATOM 0 HB2 GLU A 65 4.395 21.076 -7.552 1.00 50.00 H new ATOM 0 HB3 GLU A 65 5.556 21.214 -8.857 1.00 50.00 H new ATOM 0 HG2 GLU A 65 5.096 23.550 -9.153 1.00 13.21 H new ATOM 0 HG3 GLU A 65 3.669 23.473 -8.139 1.00 13.21 H new ATOM 1020 N TYR A 66 3.166 22.276 -11.637 1.00 24.01 N ATOM 1021 CA TYR A 66 3.489 22.659 -13.006 1.00 3.31 C ATOM 1022 C TYR A 66 4.644 23.654 -13.035 1.00 75.34 C ATOM 1023 O TYR A 66 4.507 24.796 -12.594 1.00 53.04 O ATOM 1024 CB TYR A 66 2.262 23.264 -13.691 1.00 72.01 C ATOM 1025 CG TYR A 66 2.586 24.006 -14.968 1.00 53.42 C ATOM 1026 CD1 TYR A 66 2.913 25.356 -14.947 1.00 13.22 C ATOM 1027 CD2 TYR A 66 2.566 23.356 -16.197 1.00 73.50 C ATOM 1028 CE1 TYR A 66 3.209 26.038 -16.111 1.00 12.45 C ATOM 1029 CE2 TYR A 66 2.863 24.029 -17.365 1.00 51.44 C ATOM 1030 CZ TYR A 66 3.183 25.370 -17.319 1.00 30.24 C ATOM 1031 OH TYR A 66 3.479 26.046 -18.480 1.00 11.52 O ATOM 0 H TYR A 66 2.286 22.657 -11.289 1.00 24.01 H new ATOM 0 HA TYR A 66 3.793 21.762 -13.546 1.00 3.31 H new ATOM 0 HB2 TYR A 66 1.551 22.468 -13.913 1.00 72.01 H new ATOM 0 HB3 TYR A 66 1.770 23.947 -12.999 1.00 72.01 H new ATOM 0 HD1 TYR A 66 2.936 25.882 -14.004 1.00 13.22 H new ATOM 0 HD2 TYR A 66 2.314 22.307 -16.238 1.00 73.50 H new ATOM 0 HE1 TYR A 66 3.459 27.088 -16.076 1.00 12.45 H new ATOM 0 HE2 TYR A 66 2.845 23.508 -18.311 1.00 51.44 H new ATOM 0 HH TYR A 66 3.417 25.432 -19.241 1.00 11.52 H new ATOM 1041 N LEU A 67 5.782 23.213 -13.558 1.00 74.35 N ATOM 1042 CA LEU A 67 6.964 24.064 -13.648 1.00 22.55 C ATOM 1043 C LEU A 67 7.071 24.705 -15.027 1.00 72.24 C ATOM 1044 O LEU A 67 7.527 25.839 -15.163 1.00 63.35 O ATOM 1045 CB LEU A 67 8.225 23.252 -13.350 1.00 74.23 C ATOM 1046 CG LEU A 67 8.044 22.040 -12.435 1.00 2.30 C ATOM 1047 CD1 LEU A 67 7.830 20.778 -13.257 1.00 3.41 C ATOM 1048 CD2 LEU A 67 9.245 21.881 -11.515 1.00 2.42 C ATOM 0 H LEU A 67 5.912 22.271 -13.927 1.00 74.35 H new ATOM 0 HA LEU A 67 6.867 24.857 -12.907 1.00 22.55 H new ATOM 0 HB2 LEU A 67 8.643 22.908 -14.296 1.00 74.23 H new ATOM 0 HB3 LEU A 67 8.962 23.916 -12.898 1.00 74.23 H new ATOM 0 HG LEU A 67 7.159 22.203 -11.819 1.00 2.30 H new ATOM 0 HD11 LEU A 67 7.703 19.926 -12.589 1.00 3.41 H new ATOM 0 HD12 LEU A 67 6.938 20.892 -13.873 1.00 3.41 H new ATOM 0 HD13 LEU A 67 8.695 20.611 -13.898 1.00 3.41 H new ATOM 0 HD21 LEU A 67 9.098 21.014 -10.871 1.00 2.42 H new ATOM 0 HD22 LEU A 67 10.145 21.741 -12.113 1.00 2.42 H new ATOM 0 HD23 LEU A 67 9.353 22.775 -10.900 1.00 2.42 H new ATOM 1060 N GLY A 68 6.647 23.969 -16.051 1.00 70.31 N ATOM 1061 CA GLY A 68 6.702 24.482 -17.407 1.00 44.23 C ATOM 1062 C GLY A 68 6.043 23.553 -18.406 1.00 34.25 C ATOM 1063 O GLY A 68 5.313 22.639 -18.024 1.00 34.21 O ATOM 0 H GLY A 68 6.266 23.027 -15.965 1.00 70.31 H new ATOM 0 HA2 GLY A 68 6.213 25.456 -17.444 1.00 44.23 H new ATOM 0 HA3 GLY A 68 7.743 24.637 -17.691 1.00 44.23 H new ATOM 1067 N GLU A 69 6.299 23.788 -19.690 1.00 31.43 N ATOM 1068 CA GLU A 69 5.722 22.965 -20.746 1.00 72.33 C ATOM 1069 C GLU A 69 6.816 22.291 -21.569 1.00 40.33 C ATOM 1070 O GLU A 69 7.931 22.800 -21.673 1.00 73.22 O ATOM 1071 CB GLU A 69 4.833 23.814 -21.656 1.00 43.43 C ATOM 1072 CG GLU A 69 3.351 23.502 -21.524 1.00 70.44 C ATOM 1073 CD GLU A 69 2.483 24.445 -22.335 1.00 15.33 C ATOM 1074 OE1 GLU A 69 2.887 25.611 -22.522 1.00 23.42 O ATOM 1075 OE2 GLU A 69 1.399 24.015 -22.782 1.00 53.12 O ATOM 0 H GLU A 69 6.901 24.541 -20.023 1.00 31.43 H new ATOM 0 HA GLU A 69 5.115 22.190 -20.278 1.00 72.33 H new ATOM 0 HB2 GLU A 69 4.995 24.867 -21.428 1.00 43.43 H new ATOM 0 HB3 GLU A 69 5.137 23.661 -22.692 1.00 43.43 H new ATOM 0 HG2 GLU A 69 3.169 22.477 -21.848 1.00 70.44 H new ATOM 0 HG3 GLU A 69 3.063 23.561 -20.474 1.00 70.44 H new ATOM 1082 N ALA A 70 6.488 21.143 -22.152 1.00 50.30 N ATOM 1083 CA ALA A 70 7.440 20.399 -22.967 1.00 64.24 C ATOM 1084 C ALA A 70 8.025 21.279 -24.067 1.00 71.23 C ATOM 1085 O ALA A 70 9.241 21.451 -24.155 1.00 3.12 O ATOM 1086 CB ALA A 70 6.775 19.171 -23.570 1.00 22.42 C ATOM 0 H ALA A 70 5.569 20.708 -22.075 1.00 50.30 H new ATOM 0 HA ALA A 70 8.257 20.075 -22.322 1.00 64.24 H new ATOM 0 HB1 ALA A 70 7.499 18.626 -24.176 1.00 22.42 H new ATOM 0 HB2 ALA A 70 6.411 18.525 -22.771 1.00 22.42 H new ATOM 0 HB3 ALA A 70 5.938 19.481 -24.196 1.00 22.42 H new