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 70:sc= -1.16 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 123:sc= 1.41 USER MOD Single : A 34 ASN : amide:sc= -0.448 X(o=-0.45,f=-0.13) USER MOD Single : A 35 GLN :FLIP amide:sc= -0.955 F(o=-2.5!,f=-0.96) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.388 K(o=-0.39,f=-1.5!) USER MOD Single : A 44 LYS NZ :NH3+ -150:sc= 0.273 (180deg=0.0416) USER MOD Single : A 46 TYR OH : rot 180:sc= -0.723 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 -30:sc= 0.295 USER MOD Single : A 53 THR OG1 : rot -143:sc= 1.28 USER MOD Single : A 54 SER OG : rot 60:sc= 0.798 USER MOD Single : A 57 SER OG : rot 180:sc= 0.063 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 79:sc= 0.22 USER MOD Single : A 66 TYR OH : rot -158:sc= 0.00216 USER MOD ----------------------------------------------------------------- ATOM 408 N TYR A 27 6.010 10.656 -18.323 1.00 0.10 N ATOM 409 CA TYR A 27 5.411 10.054 -17.138 1.00 72.54 C ATOM 410 C TYR A 27 5.127 8.572 -17.363 1.00 55.04 C ATOM 411 O TYR A 27 4.365 8.205 -18.257 1.00 21.15 O ATOM 412 CB TYR A 27 4.118 10.783 -16.767 1.00 54.51 C ATOM 413 CG TYR A 27 2.995 9.854 -16.364 1.00 45.25 C ATOM 414 CD1 TYR A 27 3.040 9.160 -15.162 1.00 2.05 C ATOM 415 CD2 TYR A 27 1.888 9.673 -17.184 1.00 71.24 C ATOM 416 CE1 TYR A 27 2.015 8.310 -14.789 1.00 75.21 C ATOM 417 CE2 TYR A 27 0.859 8.826 -16.819 1.00 52.04 C ATOM 418 CZ TYR A 27 0.927 8.148 -15.621 1.00 35.43 C ATOM 419 OH TYR A 27 -0.095 7.303 -15.253 1.00 32.42 O ATOM 0 HA TYR A 27 6.121 10.148 -16.316 1.00 72.54 H new ATOM 0 HB2 TYR A 27 4.321 11.471 -15.947 1.00 54.51 H new ATOM 0 HB3 TYR A 27 3.794 11.385 -17.616 1.00 54.51 H new ATOM 0 HD1 TYR A 27 3.890 9.286 -14.508 1.00 2.05 H new ATOM 0 HD2 TYR A 27 1.831 10.204 -18.123 1.00 71.24 H new ATOM 0 HE1 TYR A 27 2.066 7.776 -13.852 1.00 75.21 H new ATOM 0 HE2 TYR A 27 0.006 8.696 -17.469 1.00 52.04 H new ATOM 0 HH TYR A 27 -0.586 7.692 -14.500 1.00 32.42 H new ATOM 429 N GLU A 28 5.746 7.726 -16.545 1.00 65.33 N ATOM 430 CA GLU A 28 5.560 6.285 -16.655 1.00 13.33 C ATOM 431 C GLU A 28 4.468 5.803 -15.705 1.00 1.34 C ATOM 432 O GLU A 28 4.614 5.837 -14.482 1.00 51.44 O ATOM 433 CB GLU A 28 6.871 5.554 -16.355 1.00 64.21 C ATOM 434 CG GLU A 28 6.960 4.177 -16.991 1.00 42.02 C ATOM 435 CD GLU A 28 7.703 3.181 -16.123 1.00 11.44 C ATOM 436 OE1 GLU A 28 8.443 3.617 -15.217 1.00 64.05 O ATOM 437 OE2 GLU A 28 7.542 1.963 -16.349 1.00 2.13 O ATOM 0 H GLU A 28 6.380 8.014 -15.800 1.00 65.33 H new ATOM 0 HA GLU A 28 5.253 6.062 -17.677 1.00 13.33 H new ATOM 0 HB2 GLU A 28 7.705 6.162 -16.707 1.00 64.21 H new ATOM 0 HB3 GLU A 28 6.983 5.454 -15.275 1.00 64.21 H new ATOM 0 HG2 GLU A 28 5.954 3.805 -17.185 1.00 42.02 H new ATOM 0 HG3 GLU A 28 7.461 4.258 -17.955 1.00 42.02 H new ATOM 444 N PRO A 29 3.345 5.343 -16.278 1.00 63.31 N ATOM 445 CA PRO A 29 2.207 4.846 -15.500 1.00 51.32 C ATOM 446 C PRO A 29 2.511 3.522 -14.809 1.00 25.45 C ATOM 447 O PRO A 29 2.962 2.568 -15.441 1.00 2.34 O ATOM 448 CB PRO A 29 1.113 4.658 -16.555 1.00 33.33 C ATOM 449 CG PRO A 29 1.850 4.448 -17.833 1.00 35.13 C ATOM 450 CD PRO A 29 3.102 5.273 -17.728 1.00 71.45 C ATOM 0 HA PRO A 29 1.933 5.530 -14.697 1.00 51.32 H new ATOM 0 HB2 PRO A 29 0.478 3.804 -16.319 1.00 33.33 H new ATOM 0 HB3 PRO A 29 0.464 5.532 -16.612 1.00 33.33 H new ATOM 0 HG2 PRO A 29 2.088 3.394 -17.978 1.00 35.13 H new ATOM 0 HG3 PRO A 29 1.248 4.759 -18.687 1.00 35.13 H new ATOM 0 HD2 PRO A 29 3.936 4.806 -18.253 1.00 71.45 H new ATOM 0 HD3 PRO A 29 2.967 6.264 -18.161 1.00 71.45 H new ATOM 458 N GLY A 30 2.261 3.471 -13.503 1.00 23.44 N ATOM 459 CA GLY A 30 2.515 2.259 -12.746 1.00 62.03 C ATOM 460 C GLY A 30 3.814 2.323 -11.967 1.00 10.14 C ATOM 461 O GLY A 30 4.390 1.292 -11.619 1.00 61.20 O ATOM 0 H GLY A 30 1.887 4.247 -12.957 1.00 23.44 H new ATOM 0 HA2 GLY A 30 1.689 2.086 -12.056 1.00 62.03 H new ATOM 0 HA3 GLY A 30 2.545 1.409 -13.427 1.00 62.03 H new ATOM 465 N LYS A 31 4.278 3.537 -11.693 1.00 64.04 N ATOM 466 CA LYS A 31 5.517 3.734 -10.950 1.00 33.20 C ATOM 467 C LYS A 31 5.347 4.807 -9.880 1.00 43.12 C ATOM 468 O LYS A 31 5.061 5.964 -10.190 1.00 72.14 O ATOM 469 CB LYS A 31 6.650 4.122 -11.903 1.00 64.23 C ATOM 470 CG LYS A 31 7.892 4.633 -11.193 1.00 73.24 C ATOM 471 CD LYS A 31 9.147 4.377 -12.012 1.00 73.51 C ATOM 472 CE LYS A 31 9.468 2.892 -12.091 1.00 42.33 C ATOM 473 NZ LYS A 31 10.932 2.635 -11.998 1.00 43.43 N ATOM 0 H LYS A 31 3.814 4.401 -11.975 1.00 64.04 H new ATOM 0 HA LYS A 31 5.769 2.795 -10.458 1.00 33.20 H new ATOM 0 HB2 LYS A 31 6.918 3.256 -12.508 1.00 64.23 H new ATOM 0 HB3 LYS A 31 6.291 4.890 -12.588 1.00 64.23 H new ATOM 0 HG2 LYS A 31 7.791 5.702 -11.005 1.00 73.24 H new ATOM 0 HG3 LYS A 31 7.984 4.146 -10.222 1.00 73.24 H new ATOM 0 HD2 LYS A 31 9.014 4.776 -13.018 1.00 73.51 H new ATOM 0 HD3 LYS A 31 9.988 4.909 -11.567 1.00 73.51 H new ATOM 0 HE2 LYS A 31 8.955 2.366 -11.286 1.00 42.33 H new ATOM 0 HE3 LYS A 31 9.087 2.488 -13.029 1.00 42.33 H new ATOM 0 HZ1 LYS A 31 11.109 1.612 -12.056 1.00 43.43 H new ATOM 0 HZ2 LYS A 31 11.419 3.116 -12.781 1.00 43.43 H new ATOM 0 HZ3 LYS A 31 11.291 2.998 -11.092 1.00 43.43 H new ATOM 487 N GLU A 32 5.524 4.417 -8.622 1.00 34.02 N ATOM 488 CA GLU A 32 5.390 5.348 -7.508 1.00 35.13 C ATOM 489 C GLU A 32 6.146 6.643 -7.787 1.00 75.45 C ATOM 490 O GLU A 32 7.193 6.636 -8.437 1.00 1.31 O ATOM 491 CB GLU A 32 5.908 4.711 -6.216 1.00 14.51 C ATOM 492 CG GLU A 32 4.809 4.372 -5.223 1.00 71.03 C ATOM 493 CD GLU A 32 3.606 3.724 -5.881 1.00 44.14 C ATOM 494 OE1 GLU A 32 3.802 2.912 -6.809 1.00 24.10 O ATOM 495 OE2 GLU A 32 2.469 4.032 -5.467 1.00 2.24 O ATOM 0 H GLU A 32 5.760 3.463 -8.349 1.00 34.02 H new ATOM 0 HA GLU A 32 4.332 5.583 -7.390 1.00 35.13 H new ATOM 0 HB2 GLU A 32 6.456 3.802 -6.463 1.00 14.51 H new ATOM 0 HB3 GLU A 32 6.616 5.392 -5.743 1.00 14.51 H new ATOM 0 HG2 GLU A 32 5.207 3.701 -4.462 1.00 71.03 H new ATOM 0 HG3 GLU A 32 4.493 5.282 -4.712 1.00 71.03 H new ATOM 502 N TYR A 33 5.609 7.753 -7.293 1.00 63.54 N ATOM 503 CA TYR A 33 6.231 9.057 -7.491 1.00 75.41 C ATOM 504 C TYR A 33 6.309 9.829 -6.178 1.00 31.25 C ATOM 505 O TYR A 33 5.290 10.253 -5.633 1.00 42.02 O ATOM 506 CB TYR A 33 5.448 9.867 -8.526 1.00 71.50 C ATOM 507 CG TYR A 33 5.594 9.346 -9.938 1.00 13.45 C ATOM 508 CD1 TYR A 33 6.802 9.448 -10.616 1.00 64.22 C ATOM 509 CD2 TYR A 33 4.523 8.752 -10.594 1.00 4.12 C ATOM 510 CE1 TYR A 33 6.939 8.975 -11.907 1.00 1.03 C ATOM 511 CE2 TYR A 33 4.651 8.274 -11.883 1.00 53.25 C ATOM 512 CZ TYR A 33 5.860 8.388 -12.536 1.00 74.53 C ATOM 513 OH TYR A 33 5.993 7.914 -13.821 1.00 10.10 O ATOM 0 H TYR A 33 4.744 7.776 -6.752 1.00 63.54 H new ATOM 0 HA TYR A 33 7.245 8.895 -7.857 1.00 75.41 H new ATOM 0 HB2 TYR A 33 4.392 9.865 -8.254 1.00 71.50 H new ATOM 0 HB3 TYR A 33 5.783 10.904 -8.493 1.00 71.50 H new ATOM 0 HD1 TYR A 33 7.649 9.905 -10.126 1.00 64.22 H new ATOM 0 HD2 TYR A 33 3.574 8.663 -10.087 1.00 4.12 H new ATOM 0 HE1 TYR A 33 7.885 9.064 -12.421 1.00 1.03 H new ATOM 0 HE2 TYR A 33 3.808 7.813 -12.377 1.00 53.25 H new ATOM 0 HH TYR A 33 5.755 6.964 -13.845 1.00 10.10 H new ATOM 523 N ASN A 34 7.526 10.007 -5.674 1.00 63.22 N ATOM 524 CA ASN A 34 7.738 10.728 -4.424 1.00 52.44 C ATOM 525 C ASN A 34 7.630 12.235 -4.640 1.00 61.53 C ATOM 526 O ASN A 34 7.579 12.706 -5.775 1.00 41.23 O ATOM 527 CB ASN A 34 9.108 10.383 -3.838 1.00 72.25 C ATOM 528 CG ASN A 34 9.154 8.982 -3.259 1.00 43.53 C ATOM 529 OD1 ASN A 34 9.287 8.803 -2.048 1.00 72.13 O ATOM 530 ND2 ASN A 34 9.040 7.980 -4.123 1.00 74.45 N ATOM 0 H ASN A 34 8.380 9.662 -6.112 1.00 63.22 H new ATOM 0 HA ASN A 34 6.962 10.423 -3.722 1.00 52.44 H new ATOM 0 HB2 ASN A 34 9.866 10.477 -4.615 1.00 72.25 H new ATOM 0 HB3 ASN A 34 9.359 11.103 -3.059 1.00 72.25 H new ATOM 0 HD21 ASN A 34 9.061 7.016 -3.791 1.00 74.45 H new ATOM 0 HD22 ASN A 34 8.931 8.175 -5.118 1.00 74.45 H new ATOM 537 N GLN A 35 7.597 12.984 -3.542 1.00 73.23 N ATOM 538 CA GLN A 35 7.495 14.437 -3.612 1.00 34.22 C ATOM 539 C GLN A 35 8.730 15.038 -4.275 1.00 15.33 C ATOM 540 O GLN A 35 9.859 14.651 -3.975 1.00 63.50 O ATOM 541 CB GLN A 35 7.317 15.024 -2.211 1.00 61.23 C ATOM 542 CG GLN A 35 8.604 15.075 -1.405 1.00 64.45 C ATOM 543 CD GLN A 35 9.205 13.703 -1.176 1.00 32.25 C ATOM 544 OE1 GLN A 35 8.396 12.779 -0.670 1.00 21.24 O flip ATOM 545 NE2 GLN A 35 10.384 13.474 -1.451 1.00 52.42 N flip ATOM 0 H GLN A 35 7.639 12.609 -2.594 1.00 73.23 H new ATOM 0 HA GLN A 35 6.623 14.687 -4.217 1.00 34.22 H new ATOM 0 HB2 GLN A 35 6.912 16.032 -2.297 1.00 61.23 H new ATOM 0 HB3 GLN A 35 6.581 14.430 -1.668 1.00 61.23 H new ATOM 0 HG2 GLN A 35 9.328 15.702 -1.924 1.00 64.45 H new ATOM 0 HG3 GLN A 35 8.406 15.546 -0.442 1.00 64.45 H new ATOM 0 HE21 GLN A 35 10.970 14.213 -1.838 1.00 52.42 H new ATOM 0 HE22 GLN A 35 10.774 12.545 -1.291 1.00 52.42 H new ATOM 554 N GLY A 36 8.508 15.986 -5.181 1.00 11.35 N ATOM 555 CA GLY A 36 9.611 16.624 -5.872 1.00 72.34 C ATOM 556 C GLY A 36 9.905 15.981 -7.213 1.00 60.44 C ATOM 557 O GLY A 36 10.547 16.586 -8.073 1.00 20.41 O ATOM 0 H GLY A 36 7.583 16.323 -5.448 1.00 11.35 H new ATOM 0 HA2 GLY A 36 9.381 17.679 -6.021 1.00 72.34 H new ATOM 0 HA3 GLY A 36 10.503 16.578 -5.247 1.00 72.34 H new ATOM 561 N ASP A 37 9.437 14.752 -7.393 1.00 34.32 N ATOM 562 CA ASP A 37 9.655 14.024 -8.638 1.00 52.14 C ATOM 563 C ASP A 37 9.088 14.798 -9.825 1.00 64.51 C ATOM 564 O ASP A 37 7.941 15.246 -9.795 1.00 51.00 O ATOM 565 CB ASP A 37 9.012 12.639 -8.563 1.00 72.12 C ATOM 566 CG ASP A 37 9.728 11.720 -7.593 1.00 61.23 C ATOM 567 OD1 ASP A 37 10.211 12.215 -6.553 1.00 51.01 O ATOM 568 OD2 ASP A 37 9.806 10.505 -7.873 1.00 42.05 O ATOM 0 H ASP A 37 8.903 14.238 -6.692 1.00 34.32 H new ATOM 0 HA ASP A 37 10.730 13.910 -8.781 1.00 52.14 H new ATOM 0 HB2 ASP A 37 7.970 12.741 -8.260 1.00 72.12 H new ATOM 0 HB3 ASP A 37 9.013 12.187 -9.555 1.00 72.12 H new ATOM 573 N ILE A 38 9.899 14.953 -10.865 1.00 0.31 N ATOM 574 CA ILE A 38 9.478 15.672 -12.061 1.00 44.22 C ATOM 575 C ILE A 38 9.422 14.744 -13.270 1.00 2.44 C ATOM 576 O ILE A 38 10.353 13.981 -13.524 1.00 54.12 O ATOM 577 CB ILE A 38 10.424 16.847 -12.374 1.00 42.21 C ATOM 578 CG1 ILE A 38 10.457 17.829 -11.201 1.00 71.21 C ATOM 579 CG2 ILE A 38 9.988 17.552 -13.650 1.00 72.52 C ATOM 580 CD1 ILE A 38 11.507 18.908 -11.346 1.00 70.10 C ATOM 0 H ILE A 38 10.852 14.590 -10.904 1.00 0.31 H new ATOM 0 HA ILE A 38 8.481 16.062 -11.859 1.00 44.22 H new ATOM 0 HB ILE A 38 11.430 16.455 -12.524 1.00 42.21 H new ATOM 0 HG12 ILE A 38 9.478 18.297 -11.102 1.00 71.21 H new ATOM 0 HG13 ILE A 38 10.641 17.276 -10.280 1.00 71.21 H new ATOM 0 HG21 ILE A 38 10.666 18.380 -13.858 1.00 72.52 H new ATOM 0 HG22 ILE A 38 10.010 16.847 -14.481 1.00 72.52 H new ATOM 0 HG23 ILE A 38 8.975 17.935 -13.526 1.00 72.52 H new ATOM 0 HD11 ILE A 38 11.473 19.568 -10.479 1.00 70.10 H new ATOM 0 HD12 ILE A 38 12.493 18.449 -11.414 1.00 70.10 H new ATOM 0 HD13 ILE A 38 11.312 19.486 -12.249 1.00 70.10 H new ATOM 592 N VAL A 39 8.321 14.816 -14.014 1.00 71.42 N ATOM 593 CA VAL A 39 8.144 13.985 -15.198 1.00 73.24 C ATOM 594 C VAL A 39 7.447 14.758 -16.312 1.00 62.00 C ATOM 595 O VAL A 39 6.555 15.566 -16.056 1.00 60.35 O ATOM 596 CB VAL A 39 7.328 12.719 -14.878 1.00 30.24 C ATOM 597 CG1 VAL A 39 7.906 12.002 -13.667 1.00 50.41 C ATOM 598 CG2 VAL A 39 5.865 13.072 -14.650 1.00 50.22 C ATOM 0 H VAL A 39 7.540 15.441 -13.817 1.00 71.42 H new ATOM 0 HA VAL A 39 9.140 13.692 -15.531 1.00 73.24 H new ATOM 0 HB VAL A 39 7.387 12.044 -15.732 1.00 30.24 H new ATOM 0 HG11 VAL A 39 7.316 11.110 -13.456 1.00 50.41 H new ATOM 0 HG12 VAL A 39 8.937 11.715 -13.872 1.00 50.41 H new ATOM 0 HG13 VAL A 39 7.879 12.667 -12.804 1.00 50.41 H new ATOM 0 HG21 VAL A 39 5.303 12.166 -14.425 1.00 50.22 H new ATOM 0 HG22 VAL A 39 5.784 13.766 -13.813 1.00 50.22 H new ATOM 0 HG23 VAL A 39 5.459 13.537 -15.548 1.00 50.22 H new ATOM 608 N GLU A 40 7.860 14.503 -17.550 1.00 34.24 N ATOM 609 CA GLU A 40 7.274 15.175 -18.704 1.00 31.10 C ATOM 610 C GLU A 40 6.020 14.448 -19.178 1.00 44.32 C ATOM 611 O GLU A 40 5.907 13.230 -19.045 1.00 1.22 O ATOM 612 CB GLU A 40 8.292 15.257 -19.844 1.00 3.33 C ATOM 613 CG GLU A 40 7.701 15.757 -21.152 1.00 13.34 C ATOM 614 CD GLU A 40 8.707 15.753 -22.286 1.00 53.40 C ATOM 615 OE1 GLU A 40 9.921 15.669 -22.003 1.00 11.51 O ATOM 616 OE2 GLU A 40 8.280 15.834 -23.457 1.00 34.42 O ATOM 0 H GLU A 40 8.597 13.837 -17.779 1.00 34.24 H new ATOM 0 HA GLU A 40 6.995 16.184 -18.402 1.00 31.10 H new ATOM 0 HB2 GLU A 40 9.106 15.918 -19.546 1.00 3.33 H new ATOM 0 HB3 GLU A 40 8.726 14.270 -20.005 1.00 3.33 H new ATOM 0 HG2 GLU A 40 6.850 15.132 -21.424 1.00 13.34 H new ATOM 0 HG3 GLU A 40 7.322 16.769 -21.011 1.00 13.34 H new ATOM 623 N TYR A 41 5.079 15.205 -19.733 1.00 22.14 N ATOM 624 CA TYR A 41 3.830 14.634 -20.225 1.00 61.33 C ATOM 625 C TYR A 41 3.208 15.527 -21.294 1.00 34.30 C ATOM 626 O TYR A 41 2.915 16.696 -21.049 1.00 42.33 O ATOM 627 CB TYR A 41 2.845 14.439 -19.072 1.00 20.44 C ATOM 628 CG TYR A 41 1.464 14.015 -19.519 1.00 73.15 C ATOM 629 CD1 TYR A 41 0.511 14.959 -19.881 1.00 32.10 C ATOM 630 CD2 TYR A 41 1.115 12.673 -19.582 1.00 34.32 C ATOM 631 CE1 TYR A 41 -0.752 14.576 -20.290 1.00 50.23 C ATOM 632 CE2 TYR A 41 -0.145 12.280 -19.992 1.00 70.22 C ATOM 633 CZ TYR A 41 -1.075 13.236 -20.345 1.00 24.05 C ATOM 634 OH TYR A 41 -2.331 12.851 -20.753 1.00 22.03 O ATOM 0 H TYR A 41 5.157 16.215 -19.853 1.00 22.14 H new ATOM 0 HA TYR A 41 4.053 13.665 -20.671 1.00 61.33 H new ATOM 0 HB2 TYR A 41 3.243 13.689 -18.389 1.00 20.44 H new ATOM 0 HB3 TYR A 41 2.766 15.370 -18.511 1.00 20.44 H new ATOM 0 HD1 TYR A 41 0.761 16.009 -19.842 1.00 32.10 H new ATOM 0 HD2 TYR A 41 1.841 11.923 -19.306 1.00 34.32 H new ATOM 0 HE1 TYR A 41 -1.483 15.322 -20.565 1.00 50.23 H new ATOM 0 HE2 TYR A 41 -0.400 11.231 -20.036 1.00 70.22 H new ATOM 0 HH TYR A 41 -2.395 11.873 -20.736 1.00 22.03 H new ATOM 644 N ASN A 42 3.009 14.965 -22.482 1.00 2.32 N ATOM 645 CA ASN A 42 2.420 15.708 -23.590 1.00 62.12 C ATOM 646 C ASN A 42 3.216 16.979 -23.876 1.00 34.25 C ATOM 647 O ASN A 42 2.678 17.959 -24.389 1.00 52.54 O ATOM 648 CB ASN A 42 0.965 16.065 -23.278 1.00 30.44 C ATOM 649 CG ASN A 42 0.211 16.541 -24.504 1.00 42.31 C ATOM 650 OD1 ASN A 42 0.522 16.149 -25.629 1.00 43.24 O ATOM 651 ND2 ASN A 42 -0.788 17.391 -24.291 1.00 34.44 N ATOM 0 H ASN A 42 3.247 13.998 -22.702 1.00 2.32 H new ATOM 0 HA ASN A 42 2.449 15.073 -24.476 1.00 62.12 H new ATOM 0 HB2 ASN A 42 0.461 15.193 -22.861 1.00 30.44 H new ATOM 0 HB3 ASN A 42 0.940 16.843 -22.515 1.00 30.44 H new ATOM 0 HD21 ASN A 42 -1.332 17.746 -25.077 1.00 34.44 H new ATOM 0 HD22 ASN A 42 -1.010 17.689 -23.341 1.00 34.44 H new ATOM 658 N GLY A 43 4.502 16.952 -23.541 1.00 62.22 N ATOM 659 CA GLY A 43 5.352 18.107 -23.769 1.00 4.33 C ATOM 660 C GLY A 43 5.281 19.113 -22.636 1.00 53.33 C ATOM 661 O GLY A 43 5.585 20.291 -22.823 1.00 5.45 O ATOM 0 H GLY A 43 4.971 16.152 -23.116 1.00 62.22 H new ATOM 0 HA2 GLY A 43 6.383 17.776 -23.893 1.00 4.33 H new ATOM 0 HA3 GLY A 43 5.059 18.592 -24.700 1.00 4.33 H new ATOM 665 N LYS A 44 4.877 18.647 -21.460 1.00 24.41 N ATOM 666 CA LYS A 44 4.766 19.513 -20.292 1.00 42.22 C ATOM 667 C LYS A 44 5.718 19.063 -19.188 1.00 44.32 C ATOM 668 O LYS A 44 6.491 18.121 -19.367 1.00 22.24 O ATOM 669 CB LYS A 44 3.328 19.518 -19.769 1.00 45.44 C ATOM 670 CG LYS A 44 2.346 20.213 -20.697 1.00 42.22 C ATOM 671 CD LYS A 44 1.616 21.344 -19.991 1.00 71.40 C ATOM 672 CE LYS A 44 1.005 22.320 -20.984 1.00 51.31 C ATOM 673 NZ LYS A 44 0.826 23.674 -20.392 1.00 41.34 N ATOM 0 H LYS A 44 4.621 17.674 -21.290 1.00 24.41 H new ATOM 0 HA LYS A 44 5.040 20.524 -20.594 1.00 42.22 H new ATOM 0 HB2 LYS A 44 3.003 18.489 -19.614 1.00 45.44 H new ATOM 0 HB3 LYS A 44 3.306 20.009 -18.796 1.00 45.44 H new ATOM 0 HG2 LYS A 44 2.879 20.607 -21.563 1.00 42.22 H new ATOM 0 HG3 LYS A 44 1.622 19.489 -21.071 1.00 42.22 H new ATOM 0 HD2 LYS A 44 0.832 20.932 -19.356 1.00 71.40 H new ATOM 0 HD3 LYS A 44 2.309 21.874 -19.338 1.00 71.40 H new ATOM 0 HE2 LYS A 44 1.644 22.390 -21.864 1.00 51.31 H new ATOM 0 HE3 LYS A 44 0.040 21.940 -21.320 1.00 51.31 H new ATOM 0 HZ1 LYS A 44 0.009 24.141 -20.835 1.00 41.34 H new ATOM 0 HZ2 LYS A 44 0.662 23.587 -19.369 1.00 41.34 H new ATOM 0 HZ3 LYS A 44 1.681 24.242 -20.559 1.00 41.34 H new ATOM 687 N LEU A 45 5.655 19.741 -18.047 1.00 33.13 N ATOM 688 CA LEU A 45 6.510 19.408 -16.912 1.00 1.42 C ATOM 689 C LEU A 45 5.767 19.603 -15.595 1.00 64.12 C ATOM 690 O LEU A 45 5.413 20.725 -15.230 1.00 43.42 O ATOM 691 CB LEU A 45 7.774 20.270 -16.931 1.00 44.40 C ATOM 692 CG LEU A 45 8.908 19.779 -17.831 1.00 13.22 C ATOM 693 CD1 LEU A 45 10.081 20.746 -17.786 1.00 51.41 C ATOM 694 CD2 LEU A 45 9.349 18.382 -17.418 1.00 22.54 C ATOM 0 H LEU A 45 5.022 20.524 -17.883 1.00 33.13 H new ATOM 0 HA LEU A 45 6.792 18.358 -16.996 1.00 1.42 H new ATOM 0 HB2 LEU A 45 7.498 21.277 -17.245 1.00 44.40 H new ATOM 0 HB3 LEU A 45 8.153 20.346 -15.912 1.00 44.40 H new ATOM 0 HG LEU A 45 8.540 19.734 -18.856 1.00 13.22 H new ATOM 0 HD11 LEU A 45 10.879 20.380 -18.432 1.00 51.41 H new ATOM 0 HD12 LEU A 45 9.756 21.728 -18.130 1.00 51.41 H new ATOM 0 HD13 LEU A 45 10.450 20.823 -16.763 1.00 51.41 H new ATOM 0 HD21 LEU A 45 10.157 18.048 -18.069 1.00 22.54 H new ATOM 0 HD22 LEU A 45 9.699 18.401 -16.386 1.00 22.54 H new ATOM 0 HD23 LEU A 45 8.507 17.695 -17.503 1.00 22.54 H new ATOM 706 N TYR A 46 5.535 18.506 -14.884 1.00 22.40 N ATOM 707 CA TYR A 46 4.834 18.557 -13.606 1.00 33.05 C ATOM 708 C TYR A 46 5.714 18.021 -12.480 1.00 61.11 C ATOM 709 O TYR A 46 6.654 17.263 -12.717 1.00 62.05 O ATOM 710 CB TYR A 46 3.536 17.751 -13.680 1.00 53.25 C ATOM 711 CG TYR A 46 2.602 18.208 -14.777 1.00 71.14 C ATOM 712 CD1 TYR A 46 2.706 17.694 -16.064 1.00 52.13 C ATOM 713 CD2 TYR A 46 1.616 19.155 -14.528 1.00 14.34 C ATOM 714 CE1 TYR A 46 1.855 18.109 -17.071 1.00 32.12 C ATOM 715 CE2 TYR A 46 0.760 19.575 -15.528 1.00 23.21 C ATOM 716 CZ TYR A 46 0.883 19.049 -16.797 1.00 43.11 C ATOM 717 OH TYR A 46 0.033 19.466 -17.796 1.00 23.42 O ATOM 0 H TYR A 46 5.822 17.570 -15.170 1.00 22.40 H new ATOM 0 HA TYR A 46 4.596 19.599 -13.393 1.00 33.05 H new ATOM 0 HB2 TYR A 46 3.779 16.700 -13.836 1.00 53.25 H new ATOM 0 HB3 TYR A 46 3.020 17.820 -12.722 1.00 53.25 H new ATOM 0 HD1 TYR A 46 3.465 16.957 -16.281 1.00 52.13 H new ATOM 0 HD2 TYR A 46 1.517 19.570 -13.536 1.00 14.34 H new ATOM 0 HE1 TYR A 46 1.950 17.700 -18.066 1.00 32.12 H new ATOM 0 HE2 TYR A 46 -0.001 20.311 -15.317 1.00 23.21 H new ATOM 0 HH TYR A 46 -0.593 20.129 -17.437 1.00 23.42 H new ATOM 727 N LYS A 47 5.401 18.422 -11.252 1.00 50.20 N ATOM 728 CA LYS A 47 6.160 17.983 -10.088 1.00 23.03 C ATOM 729 C LYS A 47 5.227 17.517 -8.974 1.00 61.31 C ATOM 730 O LYS A 47 4.426 18.295 -8.456 1.00 33.54 O ATOM 731 CB LYS A 47 7.052 19.117 -9.578 1.00 22.31 C ATOM 732 CG LYS A 47 7.786 18.783 -8.290 1.00 14.43 C ATOM 733 CD LYS A 47 9.150 19.449 -8.235 1.00 45.45 C ATOM 734 CE LYS A 47 9.119 20.714 -7.391 1.00 42.35 C ATOM 735 NZ LYS A 47 9.227 20.414 -5.937 1.00 71.42 N ATOM 0 H LYS A 47 4.627 19.050 -11.038 1.00 50.20 H new ATOM 0 HA LYS A 47 6.786 17.143 -10.389 1.00 23.03 H new ATOM 0 HB2 LYS A 47 7.782 19.368 -10.348 1.00 22.31 H new ATOM 0 HB3 LYS A 47 6.440 20.005 -9.418 1.00 22.31 H new ATOM 0 HG2 LYS A 47 7.189 19.104 -7.437 1.00 14.43 H new ATOM 0 HG3 LYS A 47 7.904 17.703 -8.208 1.00 14.43 H new ATOM 0 HD2 LYS A 47 9.880 18.753 -7.822 1.00 45.45 H new ATOM 0 HD3 LYS A 47 9.478 19.692 -9.245 1.00 45.45 H new ATOM 0 HE2 LYS A 47 9.938 21.369 -7.688 1.00 42.35 H new ATOM 0 HE3 LYS A 47 8.192 21.255 -7.582 1.00 42.35 H new ATOM 0 HZ1 LYS A 47 9.202 21.302 -5.396 1.00 71.42 H new ATOM 0 HZ2 LYS A 47 8.432 19.810 -5.647 1.00 71.42 H new ATOM 0 HZ3 LYS A 47 10.123 19.920 -5.750 1.00 71.42 H new ATOM 749 N ALA A 48 5.337 16.243 -8.610 1.00 54.45 N ATOM 750 CA ALA A 48 4.505 15.675 -7.557 1.00 74.25 C ATOM 751 C ALA A 48 4.722 16.404 -6.235 1.00 14.41 C ATOM 752 O ALA A 48 5.814 16.371 -5.667 1.00 51.45 O ATOM 753 CB ALA A 48 4.798 14.190 -7.398 1.00 12.21 C ATOM 0 H ALA A 48 5.994 15.585 -9.029 1.00 54.45 H new ATOM 0 HA ALA A 48 3.461 15.799 -7.844 1.00 74.25 H new ATOM 0 HB1 ALA A 48 4.170 13.778 -6.608 1.00 12.21 H new ATOM 0 HB2 ALA A 48 4.587 13.675 -8.335 1.00 12.21 H new ATOM 0 HB3 ALA A 48 5.847 14.052 -7.136 1.00 12.21 H new ATOM 759 N LYS A 49 3.675 17.061 -5.750 1.00 23.45 N ATOM 760 CA LYS A 49 3.749 17.798 -4.493 1.00 3.15 C ATOM 761 C LYS A 49 4.105 16.869 -3.338 1.00 35.23 C ATOM 762 O LYS A 49 4.972 17.181 -2.521 1.00 63.44 O ATOM 763 CB LYS A 49 2.417 18.495 -4.207 1.00 53.22 C ATOM 764 CG LYS A 49 1.855 19.245 -5.403 1.00 3.44 C ATOM 765 CD LYS A 49 0.815 20.269 -4.980 1.00 11.15 C ATOM 766 CE LYS A 49 0.994 21.585 -5.721 1.00 41.34 C ATOM 767 NZ LYS A 49 0.263 22.699 -5.058 1.00 40.52 N ATOM 0 H LYS A 49 2.764 17.099 -6.208 1.00 23.45 H new ATOM 0 HA LYS A 49 4.533 18.549 -4.588 1.00 3.15 H new ATOM 0 HB2 LYS A 49 1.690 17.751 -3.880 1.00 53.22 H new ATOM 0 HB3 LYS A 49 2.552 19.193 -3.381 1.00 53.22 H new ATOM 0 HG2 LYS A 49 2.665 19.746 -5.933 1.00 3.44 H new ATOM 0 HG3 LYS A 49 1.407 18.537 -6.100 1.00 3.44 H new ATOM 0 HD2 LYS A 49 -0.183 19.875 -5.171 1.00 11.15 H new ATOM 0 HD3 LYS A 49 0.889 20.442 -3.906 1.00 11.15 H new ATOM 0 HE2 LYS A 49 2.055 21.829 -5.776 1.00 41.34 H new ATOM 0 HE3 LYS A 49 0.638 21.476 -6.745 1.00 41.34 H new ATOM 0 HZ1 LYS A 49 0.410 23.578 -5.594 1.00 40.52 H new ATOM 0 HZ2 LYS A 49 -0.753 22.478 -5.028 1.00 40.52 H new ATOM 0 HZ3 LYS A 49 0.620 22.820 -4.089 1.00 40.52 H new ATOM 781 N TYR A 50 3.434 15.724 -3.276 1.00 3.23 N ATOM 782 CA TYR A 50 3.680 14.750 -2.219 1.00 34.24 C ATOM 783 C TYR A 50 3.525 13.325 -2.745 1.00 62.30 C ATOM 784 O TYR A 50 3.132 13.115 -3.893 1.00 63.53 O ATOM 785 CB TYR A 50 2.721 14.981 -1.050 1.00 35.35 C ATOM 786 CG TYR A 50 1.304 14.535 -1.332 1.00 13.15 C ATOM 787 CD1 TYR A 50 0.556 15.130 -2.340 1.00 12.53 C ATOM 788 CD2 TYR A 50 0.713 13.520 -0.590 1.00 15.31 C ATOM 789 CE1 TYR A 50 -0.740 14.727 -2.601 1.00 13.31 C ATOM 790 CE2 TYR A 50 -0.581 13.108 -0.846 1.00 44.23 C ATOM 791 CZ TYR A 50 -1.304 13.715 -1.852 1.00 60.44 C ATOM 792 OH TYR A 50 -2.593 13.310 -2.108 1.00 41.35 O ATOM 0 H TYR A 50 2.716 15.448 -3.945 1.00 3.23 H new ATOM 0 HA TYR A 50 4.705 14.881 -1.871 1.00 34.24 H new ATOM 0 HB2 TYR A 50 3.093 14.448 -0.175 1.00 35.35 H new ATOM 0 HB3 TYR A 50 2.716 16.042 -0.799 1.00 35.35 H new ATOM 0 HD1 TYR A 50 0.995 15.921 -2.930 1.00 12.53 H new ATOM 0 HD2 TYR A 50 1.275 13.045 0.201 1.00 15.31 H new ATOM 0 HE1 TYR A 50 -1.308 15.202 -3.387 1.00 13.31 H new ATOM 0 HE2 TYR A 50 -1.024 12.315 -0.262 1.00 44.23 H new ATOM 0 HH TYR A 50 -2.837 12.588 -1.492 1.00 41.35 H new ATOM 802 N TRP A 51 3.837 12.352 -1.897 1.00 43.02 N ATOM 803 CA TRP A 51 3.733 10.947 -2.275 1.00 62.24 C ATOM 804 C TRP A 51 2.363 10.644 -2.871 1.00 30.55 C ATOM 805 O TRP A 51 1.351 10.662 -2.169 1.00 25.23 O ATOM 806 CB TRP A 51 3.985 10.052 -1.061 1.00 54.00 C ATOM 807 CG TRP A 51 4.774 8.819 -1.386 1.00 22.41 C ATOM 808 CD1 TRP A 51 6.115 8.747 -1.637 1.00 51.30 C ATOM 809 CD2 TRP A 51 4.270 7.483 -1.496 1.00 62.34 C ATOM 810 NE1 TRP A 51 6.475 7.446 -1.898 1.00 3.35 N ATOM 811 CE2 TRP A 51 5.361 6.652 -1.816 1.00 20.13 C ATOM 812 CE3 TRP A 51 3.005 6.909 -1.354 1.00 41.13 C ATOM 813 CZ2 TRP A 51 5.222 5.279 -1.997 1.00 31.15 C ATOM 814 CZ3 TRP A 51 2.868 5.545 -1.534 1.00 25.43 C ATOM 815 CH2 TRP A 51 3.971 4.742 -1.851 1.00 64.04 C ATOM 0 H TRP A 51 4.164 12.510 -0.944 1.00 43.02 H new ATOM 0 HA TRP A 51 4.490 10.742 -3.032 1.00 62.24 H new ATOM 0 HB2 TRP A 51 4.516 10.624 -0.300 1.00 54.00 H new ATOM 0 HB3 TRP A 51 3.028 9.759 -0.629 1.00 54.00 H new ATOM 0 HD1 TRP A 51 6.792 9.588 -1.631 1.00 51.30 H new ATOM 0 HE1 TRP A 51 7.418 7.124 -2.117 1.00 3.35 H new ATOM 0 HE3 TRP A 51 2.149 7.520 -1.108 1.00 41.13 H new ATOM 0 HZ2 TRP A 51 6.071 4.659 -2.244 1.00 31.15 H new ATOM 0 HZ3 TRP A 51 1.894 5.091 -1.428 1.00 25.43 H new ATOM 0 HH2 TRP A 51 3.832 3.679 -1.983 1.00 64.04 H new ATOM 826 N THR A 52 2.335 10.364 -4.170 1.00 41.12 N ATOM 827 CA THR A 52 1.089 10.058 -4.860 1.00 31.14 C ATOM 828 C THR A 52 1.349 9.295 -6.153 1.00 70.20 C ATOM 829 O THR A 52 2.416 9.420 -6.756 1.00 54.12 O ATOM 830 CB THR A 52 0.296 11.338 -5.182 1.00 62.12 C ATOM 831 OG1 THR A 52 0.232 12.179 -4.026 1.00 24.11 O ATOM 832 CG2 THR A 52 -1.113 11.000 -5.648 1.00 74.44 C ATOM 0 H THR A 52 3.163 10.343 -4.766 1.00 41.12 H new ATOM 0 HA THR A 52 0.500 9.435 -4.187 1.00 31.14 H new ATOM 0 HB THR A 52 0.811 11.864 -5.986 1.00 62.12 H new ATOM 0 HG1 THR A 52 0.253 11.626 -3.217 1.00 24.11 H new ATOM 0 HG21 THR A 52 -1.654 11.920 -5.869 1.00 74.44 H new ATOM 0 HG22 THR A 52 -1.061 10.384 -6.546 1.00 74.44 H new ATOM 0 HG23 THR A 52 -1.635 10.453 -4.863 1.00 74.44 H new ATOM 840 N THR A 53 0.368 8.504 -6.577 1.00 25.52 N ATOM 841 CA THR A 53 0.491 7.721 -7.799 1.00 51.01 C ATOM 842 C THR A 53 -0.713 7.930 -8.711 1.00 62.11 C ATOM 843 O THR A 53 -1.813 7.460 -8.419 1.00 2.10 O ATOM 844 CB THR A 53 0.633 6.218 -7.492 1.00 30.43 C ATOM 845 OG1 THR A 53 0.838 6.022 -6.088 1.00 65.25 O ATOM 846 CG2 THR A 53 1.794 5.615 -8.268 1.00 15.10 C ATOM 0 H THR A 53 -0.521 8.389 -6.091 1.00 25.52 H new ATOM 0 HA THR A 53 1.392 8.068 -8.306 1.00 51.01 H new ATOM 0 HB THR A 53 -0.286 5.719 -7.798 1.00 30.43 H new ATOM 0 HG1 THR A 53 1.463 5.280 -5.949 1.00 65.25 H new ATOM 0 HG21 THR A 53 1.875 4.553 -8.035 1.00 15.10 H new ATOM 0 HG22 THR A 53 1.621 5.740 -9.337 1.00 15.10 H new ATOM 0 HG23 THR A 53 2.719 6.119 -7.989 1.00 15.10 H new ATOM 854 N SER A 54 -0.498 8.636 -9.815 1.00 61.12 N ATOM 855 CA SER A 54 -1.567 8.910 -10.768 1.00 51.22 C ATOM 856 C SER A 54 -1.060 9.769 -11.923 1.00 61.41 C ATOM 857 O SER A 54 -0.123 10.555 -11.781 1.00 23.42 O ATOM 858 CB SER A 54 -2.734 9.612 -10.070 1.00 60.50 C ATOM 859 OG SER A 54 -3.786 8.703 -9.798 1.00 2.23 O ATOM 0 H SER A 54 0.407 9.029 -10.072 1.00 61.12 H new ATOM 0 HA SER A 54 -1.913 7.958 -11.171 1.00 51.22 H new ATOM 0 HB2 SER A 54 -2.388 10.062 -9.139 1.00 60.50 H new ATOM 0 HB3 SER A 54 -3.103 10.423 -10.698 1.00 60.50 H new ATOM 0 HG SER A 54 -3.455 7.983 -9.221 1.00 2.23 H new ATOM 865 N PRO A 55 -1.692 9.616 -13.095 1.00 12.14 N ATOM 866 CA PRO A 55 -1.324 10.369 -14.298 1.00 31.52 C ATOM 867 C PRO A 55 -1.678 11.847 -14.188 1.00 4.20 C ATOM 868 O PRO A 55 -2.592 12.239 -13.463 1.00 10.23 O ATOM 869 CB PRO A 55 -2.149 9.701 -15.401 1.00 24.04 C ATOM 870 CG PRO A 55 -3.319 9.110 -14.694 1.00 4.33 C ATOM 871 CD PRO A 55 -2.818 8.697 -13.337 1.00 75.20 C ATOM 0 HA PRO A 55 -0.249 10.348 -14.479 1.00 31.52 H new ATOM 0 HB2 PRO A 55 -2.465 10.425 -16.152 1.00 24.04 H new ATOM 0 HB3 PRO A 55 -1.571 8.935 -15.919 1.00 24.04 H new ATOM 0 HG2 PRO A 55 -4.129 9.834 -14.607 1.00 4.33 H new ATOM 0 HG3 PRO A 55 -3.714 8.254 -15.241 1.00 4.33 H new ATOM 0 HD2 PRO A 55 -3.591 8.799 -12.575 1.00 75.20 H new ATOM 0 HD3 PRO A 55 -2.496 7.656 -13.327 1.00 75.20 H new ATOM 879 N PRO A 56 -0.939 12.690 -14.924 1.00 42.33 N ATOM 880 CA PRO A 56 -1.159 14.140 -14.927 1.00 51.14 C ATOM 881 C PRO A 56 -2.463 14.527 -15.615 1.00 23.15 C ATOM 882 O PRO A 56 -2.780 14.027 -16.694 1.00 13.11 O ATOM 883 CB PRO A 56 0.040 14.678 -15.712 1.00 50.30 C ATOM 884 CG PRO A 56 0.459 13.548 -16.588 1.00 4.32 C ATOM 885 CD PRO A 56 0.166 12.293 -15.812 1.00 61.22 C ATOM 0 HA PRO A 56 -1.241 14.542 -13.917 1.00 51.14 H new ATOM 0 HB2 PRO A 56 -0.233 15.554 -16.300 1.00 50.30 H new ATOM 0 HB3 PRO A 56 0.846 14.981 -15.044 1.00 50.30 H new ATOM 0 HG2 PRO A 56 -0.088 13.561 -17.531 1.00 4.32 H new ATOM 0 HG3 PRO A 56 1.519 13.617 -16.834 1.00 4.32 H new ATOM 0 HD2 PRO A 56 -0.122 11.472 -16.469 1.00 61.22 H new ATOM 0 HD3 PRO A 56 1.036 11.958 -15.246 1.00 61.22 H new ATOM 893 N SER A 57 -3.217 15.422 -14.983 1.00 71.52 N ATOM 894 CA SER A 57 -4.489 15.874 -15.532 1.00 40.52 C ATOM 895 C SER A 57 -5.162 16.872 -14.595 1.00 31.25 C ATOM 896 O SER A 57 -5.218 18.068 -14.879 1.00 50.14 O ATOM 897 CB SER A 57 -5.416 14.682 -15.777 1.00 55.42 C ATOM 898 OG SER A 57 -5.312 13.732 -14.732 1.00 22.43 O ATOM 0 H SER A 57 -2.968 15.848 -14.090 1.00 71.52 H new ATOM 0 HA SER A 57 -4.290 16.371 -16.481 1.00 40.52 H new ATOM 0 HB2 SER A 57 -6.446 15.029 -15.856 1.00 55.42 H new ATOM 0 HB3 SER A 57 -5.164 14.211 -16.727 1.00 55.42 H new ATOM 0 HG SER A 57 -5.915 12.981 -14.912 1.00 22.43 H new ATOM 904 N ASP A 58 -5.672 16.370 -13.475 1.00 53.14 N ATOM 905 CA ASP A 58 -6.341 17.217 -12.494 1.00 14.25 C ATOM 906 C ASP A 58 -5.979 16.791 -11.074 1.00 64.01 C ATOM 907 O ASP A 58 -6.249 15.662 -10.665 1.00 75.21 O ATOM 908 CB ASP A 58 -7.857 17.156 -12.687 1.00 24.11 C ATOM 909 CG ASP A 58 -8.343 18.117 -13.753 1.00 42.41 C ATOM 910 OD1 ASP A 58 -7.730 19.195 -13.906 1.00 41.20 O ATOM 911 OD2 ASP A 58 -9.337 17.792 -14.436 1.00 55.01 O ATOM 0 H ASP A 58 -5.635 15.382 -13.224 1.00 53.14 H new ATOM 0 HA ASP A 58 -6.004 18.243 -12.644 1.00 14.25 H new ATOM 0 HB2 ASP A 58 -8.145 16.140 -12.959 1.00 24.11 H new ATOM 0 HB3 ASP A 58 -8.350 17.386 -11.743 1.00 24.11 H new ATOM 916 N ASP A 59 -5.366 17.703 -10.328 1.00 24.34 N ATOM 917 CA ASP A 59 -4.966 17.424 -8.953 1.00 41.22 C ATOM 918 C ASP A 59 -5.822 18.214 -7.968 1.00 33.24 C ATOM 919 O ASP A 59 -5.431 19.274 -7.480 1.00 11.43 O ATOM 920 CB ASP A 59 -3.489 17.762 -8.750 1.00 62.22 C ATOM 921 CG ASP A 59 -3.030 18.908 -9.631 1.00 1.43 C ATOM 922 OD1 ASP A 59 -2.655 18.649 -10.793 1.00 30.10 O ATOM 923 OD2 ASP A 59 -3.047 20.064 -9.157 1.00 50.11 O ATOM 0 H ASP A 59 -5.135 18.642 -10.652 1.00 24.34 H new ATOM 0 HA ASP A 59 -5.116 16.361 -8.766 1.00 41.22 H new ATOM 0 HB2 ASP A 59 -3.319 18.021 -7.705 1.00 62.22 H new ATOM 0 HB3 ASP A 59 -2.885 16.880 -8.963 1.00 62.22 H new ATOM 928 N PRO A 60 -7.018 17.685 -7.667 1.00 63.12 N ATOM 929 CA PRO A 60 -7.954 18.325 -6.737 1.00 50.33 C ATOM 930 C PRO A 60 -7.462 18.278 -5.294 1.00 53.33 C ATOM 931 O PRO A 60 -8.003 18.956 -4.421 1.00 43.43 O ATOM 932 CB PRO A 60 -9.231 17.495 -6.894 1.00 61.31 C ATOM 933 CG PRO A 60 -8.762 16.162 -7.362 1.00 20.44 C ATOM 934 CD PRO A 60 -7.548 16.424 -8.211 1.00 44.13 C ATOM 0 HA PRO A 60 -8.087 19.384 -6.957 1.00 50.33 H new ATOM 0 HB2 PRO A 60 -9.770 17.416 -5.950 1.00 61.31 H new ATOM 0 HB3 PRO A 60 -9.913 17.950 -7.613 1.00 61.31 H new ATOM 0 HG2 PRO A 60 -8.516 15.517 -6.519 1.00 20.44 H new ATOM 0 HG3 PRO A 60 -9.538 15.655 -7.936 1.00 20.44 H new ATOM 0 HD2 PRO A 60 -6.821 15.616 -8.133 1.00 44.13 H new ATOM 0 HD3 PRO A 60 -7.808 16.519 -9.265 1.00 44.13 H new ATOM 942 N TYR A 61 -6.432 17.475 -5.052 1.00 62.02 N ATOM 943 CA TYR A 61 -5.868 17.338 -3.715 1.00 23.21 C ATOM 944 C TYR A 61 -4.454 17.908 -3.660 1.00 30.54 C ATOM 945 O TYR A 61 -3.834 17.962 -2.597 1.00 14.51 O ATOM 946 CB TYR A 61 -5.855 15.869 -3.291 1.00 75.02 C ATOM 947 CG TYR A 61 -5.892 14.903 -4.454 1.00 41.32 C ATOM 948 CD1 TYR A 61 -4.810 14.783 -5.318 1.00 31.43 C ATOM 949 CD2 TYR A 61 -7.010 14.112 -4.691 1.00 64.42 C ATOM 950 CE1 TYR A 61 -4.840 13.903 -6.382 1.00 73.03 C ATOM 951 CE2 TYR A 61 -7.048 13.229 -5.752 1.00 30.24 C ATOM 952 CZ TYR A 61 -5.961 13.127 -6.594 1.00 51.24 C ATOM 953 OH TYR A 61 -5.996 12.249 -7.653 1.00 74.11 O ATOM 0 H TYR A 61 -5.971 16.909 -5.764 1.00 62.02 H new ATOM 0 HA TYR A 61 -6.495 17.902 -3.024 1.00 23.21 H new ATOM 0 HB2 TYR A 61 -4.960 15.678 -2.699 1.00 75.02 H new ATOM 0 HB3 TYR A 61 -6.711 15.679 -2.644 1.00 75.02 H new ATOM 0 HD1 TYR A 61 -3.931 15.388 -5.155 1.00 31.43 H new ATOM 0 HD2 TYR A 61 -7.864 14.189 -4.034 1.00 64.42 H new ATOM 0 HE1 TYR A 61 -3.991 13.823 -7.044 1.00 73.03 H new ATOM 0 HE2 TYR A 61 -7.925 12.621 -5.921 1.00 30.24 H new ATOM 0 HH TYR A 61 -6.856 11.779 -7.660 1.00 74.11 H new ATOM 963 N GLY A 62 -3.948 18.334 -4.813 1.00 20.12 N ATOM 964 CA GLY A 62 -2.611 18.895 -4.876 1.00 1.31 C ATOM 965 C GLY A 62 -1.537 17.827 -4.930 1.00 52.23 C ATOM 966 O GLY A 62 -0.571 17.869 -4.168 1.00 21.13 O ATOM 0 H GLY A 62 -4.441 18.301 -5.706 1.00 20.12 H new ATOM 0 HA2 GLY A 62 -2.529 19.533 -5.756 1.00 1.31 H new ATOM 0 HA3 GLY A 62 -2.445 19.529 -4.005 1.00 1.31 H new ATOM 970 N SER A 63 -1.704 16.867 -5.834 1.00 30.30 N ATOM 971 CA SER A 63 -0.743 15.780 -5.980 1.00 53.43 C ATOM 972 C SER A 63 0.323 16.134 -7.012 1.00 53.44 C ATOM 973 O SER A 63 1.357 15.471 -7.106 1.00 22.10 O ATOM 974 CB SER A 63 -1.458 14.491 -6.391 1.00 51.31 C ATOM 975 OG SER A 63 -1.932 14.572 -7.724 1.00 64.13 O ATOM 0 H SER A 63 -2.495 16.820 -6.476 1.00 30.30 H new ATOM 0 HA SER A 63 -0.256 15.626 -5.017 1.00 53.43 H new ATOM 0 HB2 SER A 63 -0.775 13.647 -6.295 1.00 51.31 H new ATOM 0 HB3 SER A 63 -2.293 14.304 -5.716 1.00 51.31 H new ATOM 0 HG SER A 63 -1.190 14.415 -8.345 1.00 64.13 H new ATOM 981 N TRP A 64 0.063 17.181 -7.786 1.00 60.55 N ATOM 982 CA TRP A 64 1.001 17.624 -8.813 1.00 25.22 C ATOM 983 C TRP A 64 1.124 19.144 -8.818 1.00 60.21 C ATOM 984 O TRP A 64 0.251 19.848 -8.310 1.00 71.01 O ATOM 985 CB TRP A 64 0.552 17.133 -10.189 1.00 15.42 C ATOM 986 CG TRP A 64 0.906 15.700 -10.452 1.00 54.10 C ATOM 987 CD1 TRP A 64 0.060 14.628 -10.423 1.00 1.25 C ATOM 988 CD2 TRP A 64 2.200 15.184 -10.782 1.00 34.14 C ATOM 989 NE1 TRP A 64 0.750 13.476 -10.715 1.00 70.20 N ATOM 990 CE2 TRP A 64 2.065 13.790 -10.940 1.00 0.33 C ATOM 991 CE3 TRP A 64 3.459 15.762 -10.960 1.00 54.23 C ATOM 992 CZ2 TRP A 64 3.141 12.970 -11.267 1.00 64.23 C ATOM 993 CZ3 TRP A 64 4.527 14.947 -11.285 1.00 33.13 C ATOM 994 CH2 TRP A 64 4.363 13.564 -11.436 1.00 12.12 C ATOM 0 H TRP A 64 -0.788 17.739 -7.723 1.00 60.55 H new ATOM 0 HA TRP A 64 1.978 17.199 -8.585 1.00 25.22 H new ATOM 0 HB2 TRP A 64 -0.528 17.255 -10.276 1.00 15.42 H new ATOM 0 HB3 TRP A 64 1.007 17.759 -10.957 1.00 15.42 H new ATOM 0 HD1 TRP A 64 -0.996 14.678 -10.203 1.00 1.25 H new ATOM 0 HE1 TRP A 64 0.349 12.539 -10.757 1.00 70.20 H new ATOM 0 HE3 TRP A 64 3.596 16.827 -10.846 1.00 54.23 H new ATOM 0 HZ2 TRP A 64 3.017 11.904 -11.383 1.00 64.23 H new ATOM 0 HZ3 TRP A 64 5.505 15.384 -11.425 1.00 33.13 H new ATOM 0 HH2 TRP A 64 5.217 12.954 -11.691 1.00 12.12 H new ATOM 1005 N GLU A 65 2.213 19.643 -9.395 1.00 24.30 N ATOM 1006 CA GLU A 65 2.449 21.081 -9.465 1.00 4.25 C ATOM 1007 C GLU A 65 3.138 21.456 -10.773 1.00 44.43 C ATOM 1008 O GLU A 65 4.329 21.207 -10.954 1.00 71.50 O ATOM 1009 CB GLU A 65 3.300 21.539 -8.278 1.00 10.31 C ATOM 1010 CG GLU A 65 3.294 23.044 -8.070 1.00 13.04 C ATOM 1011 CD GLU A 65 4.417 23.512 -7.164 1.00 4.21 C ATOM 1012 OE1 GLU A 65 4.447 23.090 -5.989 1.00 4.31 O ATOM 1013 OE2 GLU A 65 5.265 24.301 -7.631 1.00 15.00 O ATOM 0 H GLU A 65 2.945 19.074 -9.820 1.00 24.30 H new ATOM 0 HA GLU A 65 1.483 21.584 -9.426 1.00 4.25 H new ATOM 0 HB2 GLU A 65 2.936 21.054 -7.372 1.00 10.31 H new ATOM 0 HB3 GLU A 65 4.327 21.205 -8.428 1.00 10.31 H new ATOM 0 HG2 GLU A 65 3.381 23.541 -9.036 1.00 13.04 H new ATOM 0 HG3 GLU A 65 2.338 23.344 -7.642 1.00 13.04 H new ATOM 1020 N TYR A 66 2.379 22.057 -11.683 1.00 14.30 N ATOM 1021 CA TYR A 66 2.914 22.463 -12.977 1.00 24.30 C ATOM 1022 C TYR A 66 3.981 23.541 -12.810 1.00 44.44 C ATOM 1023 O TYR A 66 3.685 24.668 -12.408 1.00 61.01 O ATOM 1024 CB TYR A 66 1.790 22.977 -13.878 1.00 40.35 C ATOM 1025 CG TYR A 66 2.284 23.759 -15.075 1.00 4.53 C ATOM 1026 CD1 TYR A 66 2.482 25.132 -15.000 1.00 14.40 C ATOM 1027 CD2 TYR A 66 2.553 23.123 -16.281 1.00 40.35 C ATOM 1028 CE1 TYR A 66 2.932 25.850 -16.091 1.00 13.12 C ATOM 1029 CE2 TYR A 66 3.004 23.833 -17.377 1.00 12.43 C ATOM 1030 CZ TYR A 66 3.191 25.195 -17.277 1.00 42.14 C ATOM 1031 OH TYR A 66 3.641 25.907 -18.367 1.00 1.22 O ATOM 0 H TYR A 66 1.391 22.274 -11.548 1.00 14.30 H new ATOM 0 HA TYR A 66 3.373 21.591 -13.443 1.00 24.30 H new ATOM 0 HB2 TYR A 66 1.199 22.130 -14.226 1.00 40.35 H new ATOM 0 HB3 TYR A 66 1.125 23.610 -13.290 1.00 40.35 H new ATOM 0 HD1 TYR A 66 2.281 25.647 -14.072 1.00 14.40 H new ATOM 0 HD2 TYR A 66 2.407 22.056 -16.363 1.00 40.35 H new ATOM 0 HE1 TYR A 66 3.080 26.917 -16.016 1.00 13.12 H new ATOM 0 HE2 TYR A 66 3.209 23.324 -18.307 1.00 12.43 H new ATOM 0 HH TYR A 66 3.441 25.410 -19.188 1.00 1.22 H new ATOM 1041 N LEU A 67 5.222 23.189 -13.122 1.00 73.04 N ATOM 1042 CA LEU A 67 6.335 24.125 -13.009 1.00 35.55 C ATOM 1043 C LEU A 67 6.675 24.735 -14.364 1.00 51.52 C ATOM 1044 O LEU A 67 7.100 25.886 -14.450 1.00 74.11 O ATOM 1045 CB LEU A 67 7.565 23.419 -12.432 1.00 43.32 C ATOM 1046 CG LEU A 67 7.312 22.501 -11.235 1.00 44.14 C ATOM 1047 CD1 LEU A 67 8.583 21.761 -10.852 1.00 62.23 C ATOM 1048 CD2 LEU A 67 6.780 23.301 -10.054 1.00 71.51 C ATOM 0 H LEU A 67 5.484 22.261 -13.456 1.00 73.04 H new ATOM 0 HA LEU A 67 6.034 24.928 -12.336 1.00 35.55 H new ATOM 0 HB2 LEU A 67 8.026 22.830 -13.225 1.00 43.32 H new ATOM 0 HB3 LEU A 67 8.289 24.178 -12.136 1.00 43.32 H new ATOM 0 HG LEU A 67 6.560 21.764 -11.518 1.00 44.14 H new ATOM 0 HD11 LEU A 67 8.384 21.113 -9.999 1.00 62.23 H new ATOM 0 HD12 LEU A 67 8.921 21.158 -11.695 1.00 62.23 H new ATOM 0 HD13 LEU A 67 9.358 22.481 -10.588 1.00 62.23 H new ATOM 0 HD21 LEU A 67 6.605 22.633 -9.211 1.00 71.51 H new ATOM 0 HD22 LEU A 67 7.509 24.060 -9.770 1.00 71.51 H new ATOM 0 HD23 LEU A 67 5.844 23.784 -10.334 1.00 71.51 H new ATOM 1060 N GLY A 68 6.481 23.955 -15.424 1.00 34.43 N ATOM 1061 CA GLY A 68 6.771 24.436 -16.762 1.00 2.24 C ATOM 1062 C GLY A 68 6.401 23.429 -17.833 1.00 2.12 C ATOM 1063 O GLY A 68 5.584 22.538 -17.600 1.00 43.34 O ATOM 0 H GLY A 68 6.128 22.999 -15.379 1.00 34.43 H new ATOM 0 HA2 GLY A 68 6.227 25.364 -16.937 1.00 2.24 H new ATOM 0 HA3 GLY A 68 7.833 24.670 -16.839 1.00 2.24 H new ATOM 1067 N GLU A 69 7.002 23.571 -19.010 1.00 75.12 N ATOM 1068 CA GLU A 69 6.729 22.667 -20.120 1.00 54.51 C ATOM 1069 C GLU A 69 8.025 22.113 -20.704 1.00 60.22 C ATOM 1070 O GLU A 69 9.098 22.684 -20.511 1.00 34.43 O ATOM 1071 CB GLU A 69 5.934 23.389 -21.210 1.00 13.43 C ATOM 1072 CG GLU A 69 4.484 22.942 -21.303 1.00 40.32 C ATOM 1073 CD GLU A 69 3.622 23.917 -22.080 1.00 3.52 C ATOM 1074 OE1 GLU A 69 3.275 24.979 -21.522 1.00 1.53 O ATOM 1075 OE2 GLU A 69 3.293 23.617 -23.248 1.00 62.50 O ATOM 0 H GLU A 69 7.681 24.303 -19.219 1.00 75.12 H new ATOM 0 HA GLU A 69 6.138 21.834 -19.739 1.00 54.51 H new ATOM 0 HB2 GLU A 69 5.963 24.462 -21.019 1.00 13.43 H new ATOM 0 HB3 GLU A 69 6.419 23.223 -22.172 1.00 13.43 H new ATOM 0 HG2 GLU A 69 4.439 21.963 -21.780 1.00 40.32 H new ATOM 0 HG3 GLU A 69 4.078 22.825 -20.298 1.00 40.32 H new ATOM 1082 N ALA A 70 7.918 20.998 -21.419 1.00 65.24 N ATOM 1083 CA ALA A 70 9.080 20.369 -22.032 1.00 33.14 C ATOM 1084 C ALA A 70 9.629 21.220 -23.173 1.00 11.44 C ATOM 1085 O ALA A 70 10.825 21.194 -23.459 1.00 21.43 O ATOM 1086 CB ALA A 70 8.724 18.977 -22.533 1.00 51.44 C ATOM 0 H ALA A 70 7.037 20.512 -21.588 1.00 65.24 H new ATOM 0 HA ALA A 70 9.857 20.282 -21.273 1.00 33.14 H new ATOM 0 HB1 ALA A 70 9.602 18.519 -22.989 1.00 51.44 H new ATOM 0 HB2 ALA A 70 8.388 18.364 -21.697 1.00 51.44 H new ATOM 0 HB3 ALA A 70 7.927 19.049 -23.273 1.00 51.44 H new