USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 321 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 27 TYR OH : rot 180:sc= -1.38 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 160:sc= 1.4 USER MOD Single : A 34 ASN : amide:sc= -2 K(o=-2,f=-5.1!) USER MOD Single : A 35 GLN : amide:sc= -1.65 K(o=-1.6,f=-0.93) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.664 K(o=-0.66,f=-1.4) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 30:sc= -0.591 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 8:sc=0.000311 USER MOD Single : A 52 THR OG1 : rot -157:sc= -0.669 USER MOD Single : A 53 THR OG1 : rot 49:sc= 0.065 USER MOD Single : A 54 SER OG : rot 68:sc= -0.0468 USER MOD Single : A 57 SER OG : rot 180:sc= -0.197 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 75:sc= -0.0445 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 408 N TYR A 27 5.257 11.304 -18.623 1.00 75.42 N ATOM 409 CA TYR A 27 4.517 10.625 -17.566 1.00 52.54 C ATOM 410 C TYR A 27 4.570 9.111 -17.750 1.00 40.42 C ATOM 411 O TYR A 27 4.047 8.576 -18.727 1.00 21.03 O ATOM 412 CB TYR A 27 3.062 11.097 -17.551 1.00 50.34 C ATOM 413 CG TYR A 27 2.077 10.016 -17.168 1.00 34.53 C ATOM 414 CD1 TYR A 27 1.896 9.653 -15.839 1.00 60.45 C ATOM 415 CD2 TYR A 27 1.328 9.356 -18.134 1.00 42.34 C ATOM 416 CE1 TYR A 27 0.999 8.665 -15.483 1.00 15.31 C ATOM 417 CE2 TYR A 27 0.428 8.367 -17.788 1.00 42.24 C ATOM 418 CZ TYR A 27 0.268 8.025 -16.462 1.00 3.55 C ATOM 419 OH TYR A 27 -0.629 7.041 -16.113 1.00 35.23 O ATOM 0 HA TYR A 27 4.983 10.874 -16.613 1.00 52.54 H new ATOM 0 HB2 TYR A 27 2.966 11.928 -16.852 1.00 50.34 H new ATOM 0 HB3 TYR A 27 2.803 11.479 -18.538 1.00 50.34 H new ATOM 0 HD1 TYR A 27 2.467 10.153 -15.070 1.00 60.45 H new ATOM 0 HD2 TYR A 27 1.452 9.621 -19.174 1.00 42.34 H new ATOM 0 HE1 TYR A 27 0.871 8.395 -14.445 1.00 15.31 H new ATOM 0 HE2 TYR A 27 -0.147 7.865 -18.552 1.00 42.24 H new ATOM 0 HH TYR A 27 -1.062 6.692 -16.920 1.00 35.23 H new ATOM 429 N GLU A 28 5.205 8.429 -16.803 1.00 55.43 N ATOM 430 CA GLU A 28 5.326 6.977 -16.860 1.00 54.12 C ATOM 431 C GLU A 28 4.733 6.331 -15.611 1.00 62.44 C ATOM 432 O GLU A 28 5.337 6.326 -14.538 1.00 61.45 O ATOM 433 CB GLU A 28 6.795 6.571 -17.009 1.00 23.11 C ATOM 434 CG GLU A 28 7.113 5.914 -18.341 1.00 51.30 C ATOM 435 CD GLU A 28 6.261 4.687 -18.605 1.00 4.01 C ATOM 436 OE1 GLU A 28 5.630 4.187 -17.651 1.00 32.04 O ATOM 437 OE2 GLU A 28 6.224 4.229 -19.766 1.00 72.55 O ATOM 0 H GLU A 28 5.643 8.858 -15.988 1.00 55.43 H new ATOM 0 HA GLU A 28 4.769 6.626 -17.729 1.00 54.12 H new ATOM 0 HB2 GLU A 28 7.421 7.455 -16.891 1.00 23.11 H new ATOM 0 HB3 GLU A 28 7.057 5.885 -16.203 1.00 23.11 H new ATOM 0 HG2 GLU A 28 6.962 6.636 -19.143 1.00 51.30 H new ATOM 0 HG3 GLU A 28 8.166 5.632 -18.360 1.00 51.30 H new ATOM 444 N PRO A 29 3.521 5.774 -15.752 1.00 71.41 N ATOM 445 CA PRO A 29 2.819 5.117 -14.647 1.00 34.23 C ATOM 446 C PRO A 29 3.482 3.805 -14.237 1.00 62.13 C ATOM 447 O PRO A 29 3.867 3.002 -15.086 1.00 34.04 O ATOM 448 CB PRO A 29 1.423 4.854 -15.218 1.00 71.34 C ATOM 449 CG PRO A 29 1.626 4.787 -16.693 1.00 42.54 C ATOM 450 CD PRO A 29 2.744 5.744 -17.002 1.00 1.40 C ATOM 0 HA PRO A 29 2.817 5.729 -13.745 1.00 34.23 H new ATOM 0 HB2 PRO A 29 1.006 3.924 -14.833 1.00 71.34 H new ATOM 0 HB3 PRO A 29 0.728 5.650 -14.949 1.00 71.34 H new ATOM 0 HG2 PRO A 29 1.881 3.775 -17.006 1.00 42.54 H new ATOM 0 HG3 PRO A 29 0.716 5.065 -17.225 1.00 42.54 H new ATOM 0 HD2 PRO A 29 3.347 5.400 -17.842 1.00 1.40 H new ATOM 0 HD3 PRO A 29 2.366 6.732 -17.264 1.00 1.40 H new ATOM 458 N GLY A 30 3.612 3.595 -12.931 1.00 61.23 N ATOM 459 CA GLY A 30 4.230 2.380 -12.432 1.00 2.53 C ATOM 460 C GLY A 30 5.605 2.627 -11.846 1.00 15.13 C ATOM 461 O GLY A 30 6.425 1.712 -11.760 1.00 54.24 O ATOM 0 H GLY A 30 3.300 4.245 -12.209 1.00 61.23 H new ATOM 0 HA2 GLY A 30 3.589 1.936 -11.671 1.00 2.53 H new ATOM 0 HA3 GLY A 30 4.309 1.657 -13.244 1.00 2.53 H new ATOM 465 N LYS A 31 5.862 3.867 -11.443 1.00 13.34 N ATOM 466 CA LYS A 31 7.149 4.232 -10.863 1.00 4.35 C ATOM 467 C LYS A 31 6.986 5.352 -9.841 1.00 10.55 C ATOM 468 O LYS A 31 6.438 6.410 -10.149 1.00 34.00 O ATOM 469 CB LYS A 31 8.122 4.667 -11.961 1.00 15.34 C ATOM 470 CG LYS A 31 8.477 3.555 -12.934 1.00 30.10 C ATOM 471 CD LYS A 31 7.519 3.518 -14.112 1.00 44.34 C ATOM 472 CE LYS A 31 8.264 3.411 -15.434 1.00 65.54 C ATOM 473 NZ LYS A 31 8.542 1.996 -15.800 1.00 55.44 N ATOM 0 H LYS A 31 5.195 4.636 -11.508 1.00 13.34 H new ATOM 0 HA LYS A 31 7.552 3.356 -10.355 1.00 4.35 H new ATOM 0 HB2 LYS A 31 7.684 5.497 -12.515 1.00 15.34 H new ATOM 0 HB3 LYS A 31 9.036 5.039 -11.498 1.00 15.34 H new ATOM 0 HG2 LYS A 31 9.495 3.699 -13.296 1.00 30.10 H new ATOM 0 HG3 LYS A 31 8.455 2.596 -12.416 1.00 30.10 H new ATOM 0 HD2 LYS A 31 6.842 2.670 -14.005 1.00 44.34 H new ATOM 0 HD3 LYS A 31 6.905 4.419 -14.111 1.00 44.34 H new ATOM 0 HE2 LYS A 31 7.675 3.881 -16.222 1.00 65.54 H new ATOM 0 HE3 LYS A 31 9.203 3.960 -15.367 1.00 65.54 H new ATOM 0 HZ1 LYS A 31 9.051 1.965 -16.707 1.00 55.44 H new ATOM 0 HZ2 LYS A 31 9.125 1.554 -15.061 1.00 55.44 H new ATOM 0 HZ3 LYS A 31 7.645 1.478 -15.889 1.00 55.44 H new ATOM 487 N GLU A 32 7.466 5.113 -8.624 1.00 14.34 N ATOM 488 CA GLU A 32 7.373 6.102 -7.558 1.00 41.30 C ATOM 489 C GLU A 32 7.902 7.456 -8.025 1.00 12.31 C ATOM 490 O GLU A 32 8.935 7.535 -8.688 1.00 74.41 O ATOM 491 CB GLU A 32 8.153 5.635 -6.328 1.00 30.11 C ATOM 492 CG GLU A 32 8.403 6.735 -5.310 1.00 52.12 C ATOM 493 CD GLU A 32 9.691 7.491 -5.573 1.00 21.11 C ATOM 494 OE1 GLU A 32 10.381 7.163 -6.561 1.00 64.33 O ATOM 495 OE2 GLU A 32 10.010 8.409 -4.788 1.00 11.44 O ATOM 0 H GLU A 32 7.923 4.242 -8.353 1.00 14.34 H new ATOM 0 HA GLU A 32 6.322 6.213 -7.292 1.00 41.30 H new ATOM 0 HB2 GLU A 32 7.605 4.825 -5.847 1.00 30.11 H new ATOM 0 HB3 GLU A 32 9.110 5.225 -6.650 1.00 30.11 H new ATOM 0 HG2 GLU A 32 7.567 7.434 -5.323 1.00 52.12 H new ATOM 0 HG3 GLU A 32 8.439 6.300 -4.311 1.00 52.12 H new ATOM 502 N TYR A 33 7.184 8.517 -7.674 1.00 51.51 N ATOM 503 CA TYR A 33 7.578 9.868 -8.059 1.00 14.12 C ATOM 504 C TYR A 33 7.771 10.750 -6.830 1.00 75.55 C ATOM 505 O TYR A 33 6.806 11.147 -6.179 1.00 55.32 O ATOM 506 CB TYR A 33 6.527 10.484 -8.984 1.00 24.22 C ATOM 507 CG TYR A 33 6.618 10.000 -10.413 1.00 31.54 C ATOM 508 CD1 TYR A 33 7.607 10.475 -11.265 1.00 53.31 C ATOM 509 CD2 TYR A 33 5.715 9.068 -10.910 1.00 64.41 C ATOM 510 CE1 TYR A 33 7.694 10.036 -12.573 1.00 12.55 C ATOM 511 CE2 TYR A 33 5.795 8.622 -12.215 1.00 64.35 C ATOM 512 CZ TYR A 33 6.785 9.109 -13.043 1.00 72.15 C ATOM 513 OH TYR A 33 6.869 8.669 -14.344 1.00 70.23 O ATOM 0 H TYR A 33 6.326 8.468 -7.124 1.00 51.51 H new ATOM 0 HA TYR A 33 8.527 9.805 -8.591 1.00 14.12 H new ATOM 0 HB2 TYR A 33 5.535 10.256 -8.595 1.00 24.22 H new ATOM 0 HB3 TYR A 33 6.634 11.569 -8.969 1.00 24.22 H new ATOM 0 HD1 TYR A 33 8.320 11.199 -10.899 1.00 53.31 H new ATOM 0 HD2 TYR A 33 4.938 8.686 -10.265 1.00 64.41 H new ATOM 0 HE1 TYR A 33 8.468 10.416 -13.223 1.00 12.55 H new ATOM 0 HE2 TYR A 33 5.086 7.896 -12.585 1.00 64.35 H new ATOM 0 HH TYR A 33 6.393 7.817 -14.433 1.00 70.23 H new ATOM 523 N ASN A 34 9.028 11.052 -6.520 1.00 64.41 N ATOM 524 CA ASN A 34 9.350 11.888 -5.369 1.00 64.42 C ATOM 525 C ASN A 34 9.253 13.368 -5.726 1.00 22.03 C ATOM 526 O ASN A 34 9.054 13.723 -6.887 1.00 0.30 O ATOM 527 CB ASN A 34 10.757 11.567 -4.857 1.00 24.03 C ATOM 528 CG ASN A 34 11.812 11.716 -5.936 1.00 50.11 C ATOM 529 OD1 ASN A 34 11.708 12.579 -6.807 1.00 2.30 O ATOM 530 ND2 ASN A 34 12.835 10.871 -5.882 1.00 71.42 N ATOM 0 H ASN A 34 9.839 10.731 -7.049 1.00 64.41 H new ATOM 0 HA ASN A 34 8.626 11.674 -4.583 1.00 64.42 H new ATOM 0 HB2 ASN A 34 10.997 12.228 -4.024 1.00 24.03 H new ATOM 0 HB3 ASN A 34 10.777 10.548 -4.471 1.00 24.03 H new ATOM 0 HD21 ASN A 34 13.576 10.922 -6.581 1.00 71.42 H new ATOM 0 HD22 ASN A 34 12.880 10.171 -5.141 1.00 71.42 H new ATOM 537 N GLN A 35 9.394 14.225 -4.720 1.00 31.33 N ATOM 538 CA GLN A 35 9.321 15.666 -4.929 1.00 73.31 C ATOM 539 C GLN A 35 10.422 16.136 -5.874 1.00 54.34 C ATOM 540 O GLN A 35 11.578 15.736 -5.744 1.00 15.53 O ATOM 541 CB GLN A 35 9.432 16.403 -3.593 1.00 32.12 C ATOM 542 CG GLN A 35 10.845 16.437 -3.032 1.00 12.53 C ATOM 543 CD GLN A 35 11.375 15.055 -2.704 1.00 70.32 C ATOM 544 OE1 GLN A 35 12.071 14.436 -3.511 1.00 1.51 O ATOM 545 NE2 GLN A 35 11.051 14.563 -1.514 1.00 14.50 N ATOM 0 H GLN A 35 9.559 13.947 -3.753 1.00 31.33 H new ATOM 0 HA GLN A 35 8.356 15.893 -5.383 1.00 73.31 H new ATOM 0 HB2 GLN A 35 9.076 17.425 -3.721 1.00 32.12 H new ATOM 0 HB3 GLN A 35 8.774 15.925 -2.868 1.00 32.12 H new ATOM 0 HG2 GLN A 35 11.507 16.914 -3.754 1.00 12.53 H new ATOM 0 HG3 GLN A 35 10.860 17.051 -2.132 1.00 12.53 H new ATOM 0 HE21 GLN A 35 10.472 15.110 -0.876 1.00 14.50 H new ATOM 0 HE22 GLN A 35 11.381 13.638 -1.237 1.00 14.50 H new ATOM 554 N GLY A 36 10.053 16.986 -6.828 1.00 51.21 N ATOM 555 CA GLY A 36 11.021 17.496 -7.782 1.00 31.03 C ATOM 556 C GLY A 36 10.923 16.810 -9.130 1.00 14.24 C ATOM 557 O GLY A 36 11.250 17.399 -10.160 1.00 44.31 O ATOM 0 H GLY A 36 9.102 17.330 -6.957 1.00 51.21 H new ATOM 0 HA2 GLY A 36 10.869 18.568 -7.911 1.00 31.03 H new ATOM 0 HA3 GLY A 36 12.026 17.362 -7.382 1.00 31.03 H new ATOM 561 N ASP A 37 10.473 15.560 -9.124 1.00 34.13 N ATOM 562 CA ASP A 37 10.333 14.791 -10.355 1.00 51.34 C ATOM 563 C ASP A 37 9.456 15.532 -11.362 1.00 21.44 C ATOM 564 O ASP A 37 8.367 15.996 -11.025 1.00 54.34 O ATOM 565 CB ASP A 37 9.737 13.413 -10.058 1.00 64.25 C ATOM 566 CG ASP A 37 10.751 12.464 -9.450 1.00 50.25 C ATOM 567 OD1 ASP A 37 11.941 12.834 -9.379 1.00 63.01 O ATOM 568 OD2 ASP A 37 10.354 11.351 -9.048 1.00 1.41 O ATOM 0 H ASP A 37 10.199 15.058 -8.280 1.00 34.13 H new ATOM 0 HA ASP A 37 11.325 14.663 -10.788 1.00 51.34 H new ATOM 0 HB2 ASP A 37 8.893 13.524 -9.377 1.00 64.25 H new ATOM 0 HB3 ASP A 37 9.347 12.982 -10.980 1.00 64.25 H new ATOM 573 N ILE A 38 9.940 15.638 -12.594 1.00 43.14 N ATOM 574 CA ILE A 38 9.201 16.322 -13.647 1.00 51.44 C ATOM 575 C ILE A 38 9.013 15.419 -14.862 1.00 42.35 C ATOM 576 O ILE A 38 9.940 14.730 -15.288 1.00 63.23 O ATOM 577 CB ILE A 38 9.913 17.614 -14.088 1.00 61.54 C ATOM 578 CG1 ILE A 38 10.056 18.573 -12.904 1.00 14.21 C ATOM 579 CG2 ILE A 38 9.151 18.278 -15.225 1.00 44.41 C ATOM 580 CD1 ILE A 38 11.472 19.061 -12.690 1.00 62.10 C ATOM 0 H ILE A 38 10.840 15.259 -12.888 1.00 43.14 H new ATOM 0 HA ILE A 38 8.226 16.578 -13.232 1.00 51.44 H new ATOM 0 HB ILE A 38 10.910 17.357 -14.446 1.00 61.54 H new ATOM 0 HG12 ILE A 38 9.404 19.432 -13.062 1.00 14.21 H new ATOM 0 HG13 ILE A 38 9.712 18.074 -11.998 1.00 14.21 H new ATOM 0 HG21 ILE A 38 9.667 19.190 -15.525 1.00 44.41 H new ATOM 0 HG22 ILE A 38 9.096 17.596 -16.073 1.00 44.41 H new ATOM 0 HG23 ILE A 38 8.143 18.525 -14.892 1.00 44.41 H new ATOM 0 HD11 ILE A 38 11.499 19.736 -11.835 1.00 62.10 H new ATOM 0 HD12 ILE A 38 12.126 18.210 -12.501 1.00 62.10 H new ATOM 0 HD13 ILE A 38 11.813 19.589 -13.580 1.00 62.10 H new ATOM 592 N VAL A 39 7.805 15.428 -15.419 1.00 23.41 N ATOM 593 CA VAL A 39 7.496 14.612 -16.587 1.00 22.22 C ATOM 594 C VAL A 39 6.581 15.359 -17.551 1.00 30.20 C ATOM 595 O VAL A 39 5.735 16.148 -17.134 1.00 11.05 O ATOM 596 CB VAL A 39 6.825 13.286 -16.183 1.00 55.12 C ATOM 597 CG1 VAL A 39 7.617 12.601 -15.079 1.00 12.41 C ATOM 598 CG2 VAL A 39 5.387 13.526 -15.749 1.00 63.12 C ATOM 0 H VAL A 39 7.025 15.991 -15.080 1.00 23.41 H new ATOM 0 HA VAL A 39 8.442 14.395 -17.082 1.00 22.22 H new ATOM 0 HB VAL A 39 6.812 12.627 -17.051 1.00 55.12 H new ATOM 0 HG11 VAL A 39 7.128 11.666 -14.807 1.00 12.41 H new ATOM 0 HG12 VAL A 39 8.627 12.393 -15.431 1.00 12.41 H new ATOM 0 HG13 VAL A 39 7.664 13.253 -14.207 1.00 12.41 H new ATOM 0 HG21 VAL A 39 4.929 12.578 -15.467 1.00 63.12 H new ATOM 0 HG22 VAL A 39 5.373 14.204 -14.895 1.00 63.12 H new ATOM 0 HG23 VAL A 39 4.827 13.969 -16.573 1.00 63.12 H new ATOM 608 N GLU A 40 6.757 15.102 -18.844 1.00 61.43 N ATOM 609 CA GLU A 40 5.947 15.751 -19.868 1.00 61.02 C ATOM 610 C GLU A 40 4.708 14.920 -20.188 1.00 4.42 C ATOM 611 O GLU A 40 4.802 13.856 -20.800 1.00 11.04 O ATOM 612 CB GLU A 40 6.770 15.969 -21.139 1.00 64.22 C ATOM 613 CG GLU A 40 5.950 16.466 -22.318 1.00 20.44 C ATOM 614 CD GLU A 40 6.779 16.628 -23.578 1.00 4.23 C ATOM 615 OE1 GLU A 40 7.863 17.243 -23.501 1.00 32.33 O ATOM 616 OE2 GLU A 40 6.342 16.140 -24.641 1.00 30.44 O ATOM 0 H GLU A 40 7.452 14.450 -19.206 1.00 61.43 H new ATOM 0 HA GLU A 40 5.626 16.718 -19.482 1.00 61.02 H new ATOM 0 HB2 GLU A 40 7.562 16.688 -20.930 1.00 64.22 H new ATOM 0 HB3 GLU A 40 7.254 15.032 -21.413 1.00 64.22 H new ATOM 0 HG2 GLU A 40 5.136 15.767 -22.510 1.00 20.44 H new ATOM 0 HG3 GLU A 40 5.495 17.423 -22.062 1.00 20.44 H new ATOM 623 N TYR A 41 3.548 15.413 -19.770 1.00 43.12 N ATOM 624 CA TYR A 41 2.290 14.717 -20.009 1.00 52.42 C ATOM 625 C TYR A 41 1.351 15.564 -20.863 1.00 31.04 C ATOM 626 O TYR A 41 1.034 16.700 -20.516 1.00 42.13 O ATOM 627 CB TYR A 41 1.615 14.368 -18.681 1.00 45.24 C ATOM 628 CG TYR A 41 0.207 13.841 -18.838 1.00 12.14 C ATOM 629 CD1 TYR A 41 -0.874 14.707 -18.949 1.00 1.00 C ATOM 630 CD2 TYR A 41 -0.044 12.474 -18.875 1.00 75.54 C ATOM 631 CE1 TYR A 41 -2.161 14.229 -19.091 1.00 1.14 C ATOM 632 CE2 TYR A 41 -1.328 11.986 -19.019 1.00 63.52 C ATOM 633 CZ TYR A 41 -2.384 12.868 -19.126 1.00 3.21 C ATOM 634 OH TYR A 41 -3.666 12.388 -19.269 1.00 34.32 O ATOM 0 H TYR A 41 3.453 16.293 -19.263 1.00 43.12 H new ATOM 0 HA TYR A 41 2.511 13.797 -20.549 1.00 52.42 H new ATOM 0 HB2 TYR A 41 2.217 13.622 -18.162 1.00 45.24 H new ATOM 0 HB3 TYR A 41 1.593 15.256 -18.050 1.00 45.24 H new ATOM 0 HD1 TYR A 41 -0.704 15.773 -18.924 1.00 1.00 H new ATOM 0 HD2 TYR A 41 0.780 11.781 -18.790 1.00 75.54 H new ATOM 0 HE1 TYR A 41 -2.989 14.917 -19.174 1.00 1.14 H new ATOM 0 HE2 TYR A 41 -1.505 10.921 -19.048 1.00 63.52 H new ATOM 0 HH TYR A 41 -3.650 11.408 -19.276 1.00 34.32 H new ATOM 644 N ASN A 42 0.909 14.999 -21.983 1.00 24.44 N ATOM 645 CA ASN A 42 0.006 15.701 -22.888 1.00 72.30 C ATOM 646 C ASN A 42 0.612 17.027 -23.340 1.00 4.32 C ATOM 647 O ASN A 42 -0.107 17.968 -23.671 1.00 5.01 O ATOM 648 CB ASN A 42 -1.341 15.949 -22.207 1.00 15.10 C ATOM 649 CG ASN A 42 -2.253 14.738 -22.272 1.00 72.35 C ATOM 650 OD1 ASN A 42 -1.792 13.598 -22.221 1.00 15.42 O ATOM 651 ND2 ASN A 42 -3.553 14.983 -22.386 1.00 31.04 N ATOM 0 H ASN A 42 1.161 14.058 -22.285 1.00 24.44 H new ATOM 0 HA ASN A 42 -0.149 15.074 -23.766 1.00 72.30 H new ATOM 0 HB2 ASN A 42 -1.174 16.219 -21.164 1.00 15.10 H new ATOM 0 HB3 ASN A 42 -1.834 16.798 -22.681 1.00 15.10 H new ATOM 0 HD21 ASN A 42 -4.215 14.209 -22.435 1.00 31.04 H new ATOM 0 HD22 ASN A 42 -3.889 15.945 -22.424 1.00 31.04 H new ATOM 658 N GLY A 43 1.939 17.092 -23.351 1.00 61.54 N ATOM 659 CA GLY A 43 2.619 18.306 -23.764 1.00 3.01 C ATOM 660 C GLY A 43 2.704 19.331 -22.650 1.00 21.32 C ATOM 661 O GLY A 43 2.983 20.504 -22.896 1.00 25.20 O ATOM 0 H GLY A 43 2.556 16.326 -23.081 1.00 61.54 H new ATOM 0 HA2 GLY A 43 3.625 18.058 -24.103 1.00 3.01 H new ATOM 0 HA3 GLY A 43 2.094 18.741 -24.615 1.00 3.01 H new ATOM 665 N LYS A 44 2.463 18.888 -21.421 1.00 1.43 N ATOM 666 CA LYS A 44 2.513 19.773 -20.264 1.00 3.32 C ATOM 667 C LYS A 44 3.623 19.355 -19.305 1.00 43.55 C ATOM 668 O LYS A 44 3.891 18.166 -19.131 1.00 71.10 O ATOM 669 CB LYS A 44 1.167 19.770 -19.535 1.00 21.43 C ATOM 670 CG LYS A 44 0.218 20.859 -20.004 1.00 65.02 C ATOM 671 CD LYS A 44 -1.228 20.510 -19.695 1.00 15.32 C ATOM 672 CE LYS A 44 -2.105 20.621 -20.933 1.00 41.14 C ATOM 673 NZ LYS A 44 -3.339 19.796 -20.817 1.00 72.41 N ATOM 0 H LYS A 44 2.231 17.920 -21.201 1.00 1.43 H new ATOM 0 HA LYS A 44 2.725 20.781 -20.619 1.00 3.32 H new ATOM 0 HB2 LYS A 44 0.690 18.800 -19.674 1.00 21.43 H new ATOM 0 HB3 LYS A 44 1.342 19.888 -18.466 1.00 21.43 H new ATOM 0 HG2 LYS A 44 0.477 21.801 -19.521 1.00 65.02 H new ATOM 0 HG3 LYS A 44 0.336 21.008 -21.077 1.00 65.02 H new ATOM 0 HD2 LYS A 44 -1.282 19.496 -19.299 1.00 15.32 H new ATOM 0 HD3 LYS A 44 -1.606 21.176 -18.919 1.00 15.32 H new ATOM 0 HE2 LYS A 44 -2.380 21.664 -21.091 1.00 41.14 H new ATOM 0 HE3 LYS A 44 -1.538 20.305 -21.809 1.00 41.14 H new ATOM 0 HZ1 LYS A 44 -3.908 19.900 -21.681 1.00 72.41 H new ATOM 0 HZ2 LYS A 44 -3.078 18.797 -20.692 1.00 72.41 H new ATOM 0 HZ3 LYS A 44 -3.893 20.114 -19.997 1.00 72.41 H new ATOM 687 N LEU A 45 4.266 20.339 -18.687 1.00 24.14 N ATOM 688 CA LEU A 45 5.346 20.073 -17.744 1.00 74.32 C ATOM 689 C LEU A 45 4.839 20.116 -16.306 1.00 11.43 C ATOM 690 O LEU A 45 4.473 21.176 -15.798 1.00 63.42 O ATOM 691 CB LEU A 45 6.474 21.091 -17.929 1.00 1.32 C ATOM 692 CG LEU A 45 7.572 20.703 -18.919 1.00 74.21 C ATOM 693 CD1 LEU A 45 8.630 19.851 -18.236 1.00 63.11 C ATOM 694 CD2 LEU A 45 6.980 19.965 -20.111 1.00 0.12 C ATOM 0 H LEU A 45 4.058 21.328 -18.822 1.00 24.14 H new ATOM 0 HA LEU A 45 5.730 19.073 -17.944 1.00 74.32 H new ATOM 0 HB2 LEU A 45 6.035 22.034 -18.255 1.00 1.32 H new ATOM 0 HB3 LEU A 45 6.935 21.273 -16.958 1.00 1.32 H new ATOM 0 HG LEU A 45 8.046 21.615 -19.281 1.00 74.21 H new ATOM 0 HD11 LEU A 45 9.403 19.584 -18.956 1.00 63.11 H new ATOM 0 HD12 LEU A 45 9.076 20.413 -17.416 1.00 63.11 H new ATOM 0 HD13 LEU A 45 8.170 18.943 -17.845 1.00 63.11 H new ATOM 0 HD21 LEU A 45 7.777 19.697 -20.805 1.00 0.12 H new ATOM 0 HD22 LEU A 45 6.479 19.060 -19.767 1.00 0.12 H new ATOM 0 HD23 LEU A 45 6.260 20.609 -20.616 1.00 0.12 H new ATOM 706 N TYR A 46 4.820 18.958 -15.656 1.00 14.40 N ATOM 707 CA TYR A 46 4.357 18.863 -14.277 1.00 2.05 C ATOM 708 C TYR A 46 5.505 18.499 -13.340 1.00 41.22 C ATOM 709 O TYR A 46 6.472 17.853 -13.745 1.00 75.34 O ATOM 710 CB TYR A 46 3.241 17.822 -14.162 1.00 60.35 C ATOM 711 CG TYR A 46 1.986 18.196 -14.917 1.00 13.40 C ATOM 712 CD1 TYR A 46 1.103 19.143 -14.413 1.00 52.21 C ATOM 713 CD2 TYR A 46 1.682 17.600 -16.136 1.00 10.32 C ATOM 714 CE1 TYR A 46 -0.045 19.486 -15.099 1.00 11.20 C ATOM 715 CE2 TYR A 46 0.536 17.938 -16.829 1.00 75.23 C ATOM 716 CZ TYR A 46 -0.324 18.881 -16.307 1.00 74.21 C ATOM 717 OH TYR A 46 -1.466 19.220 -16.995 1.00 10.34 O ATOM 0 H TYR A 46 5.120 18.072 -16.062 1.00 14.40 H new ATOM 0 HA TYR A 46 3.968 19.838 -13.984 1.00 2.05 H new ATOM 0 HB2 TYR A 46 3.608 16.865 -14.534 1.00 60.35 H new ATOM 0 HB3 TYR A 46 2.994 17.681 -13.110 1.00 60.35 H new ATOM 0 HD1 TYR A 46 1.318 19.619 -13.468 1.00 52.21 H new ATOM 0 HD2 TYR A 46 2.353 16.861 -16.548 1.00 10.32 H new ATOM 0 HE1 TYR A 46 -0.721 20.224 -14.692 1.00 11.20 H new ATOM 0 HE2 TYR A 46 0.315 17.466 -17.775 1.00 75.23 H new ATOM 0 HH TYR A 46 -1.701 20.151 -16.800 1.00 10.34 H new ATOM 727 N LYS A 47 5.392 18.918 -12.084 1.00 54.41 N ATOM 728 CA LYS A 47 6.417 18.635 -11.087 1.00 44.14 C ATOM 729 C LYS A 47 5.790 18.165 -9.779 1.00 44.22 C ATOM 730 O LYS A 47 5.020 18.894 -9.152 1.00 54.34 O ATOM 731 CB LYS A 47 7.270 19.881 -10.838 1.00 20.43 C ATOM 732 CG LYS A 47 8.225 19.739 -9.664 1.00 44.33 C ATOM 733 CD LYS A 47 9.514 20.509 -9.898 1.00 45.41 C ATOM 734 CE LYS A 47 9.610 21.724 -8.986 1.00 35.14 C ATOM 735 NZ LYS A 47 10.628 22.698 -9.466 1.00 63.33 N ATOM 0 H LYS A 47 4.600 19.455 -11.732 1.00 54.41 H new ATOM 0 HA LYS A 47 7.052 17.837 -11.471 1.00 44.14 H new ATOM 0 HB2 LYS A 47 7.844 20.104 -11.738 1.00 20.43 H new ATOM 0 HB3 LYS A 47 6.612 20.732 -10.660 1.00 20.43 H new ATOM 0 HG2 LYS A 47 7.743 20.101 -8.756 1.00 44.33 H new ATOM 0 HG3 LYS A 47 8.453 18.685 -9.505 1.00 44.33 H new ATOM 0 HD2 LYS A 47 10.367 19.854 -9.724 1.00 45.41 H new ATOM 0 HD3 LYS A 47 9.564 20.829 -10.939 1.00 45.41 H new ATOM 0 HE2 LYS A 47 8.638 22.213 -8.929 1.00 35.14 H new ATOM 0 HE3 LYS A 47 9.864 21.401 -7.976 1.00 35.14 H new ATOM 0 HZ1 LYS A 47 10.663 23.511 -8.818 1.00 63.33 H new ATOM 0 HZ2 LYS A 47 11.561 22.239 -9.496 1.00 63.33 H new ATOM 0 HZ3 LYS A 47 10.372 23.026 -10.419 1.00 63.33 H new ATOM 749 N ALA A 48 6.125 16.946 -9.372 1.00 4.32 N ATOM 750 CA ALA A 48 5.597 16.381 -8.137 1.00 3.35 C ATOM 751 C ALA A 48 6.037 17.199 -6.927 1.00 3.31 C ATOM 752 O ALA A 48 7.231 17.356 -6.672 1.00 31.33 O ATOM 753 CB ALA A 48 6.040 14.933 -7.986 1.00 42.22 C ATOM 0 H ALA A 48 6.760 16.330 -9.880 1.00 4.32 H new ATOM 0 HA ALA A 48 4.509 16.413 -8.189 1.00 3.35 H new ATOM 0 HB1 ALA A 48 5.638 14.524 -7.059 1.00 42.22 H new ATOM 0 HB2 ALA A 48 5.671 14.350 -8.830 1.00 42.22 H new ATOM 0 HB3 ALA A 48 7.129 14.886 -7.961 1.00 42.22 H new ATOM 759 N LYS A 49 5.065 17.718 -6.185 1.00 45.11 N ATOM 760 CA LYS A 49 5.351 18.520 -5.001 1.00 62.40 C ATOM 761 C LYS A 49 5.947 17.659 -3.892 1.00 51.30 C ATOM 762 O LYS A 49 6.941 18.034 -3.267 1.00 50.43 O ATOM 763 CB LYS A 49 4.076 19.204 -4.502 1.00 13.10 C ATOM 764 CG LYS A 49 3.435 20.121 -5.529 1.00 11.33 C ATOM 765 CD LYS A 49 2.026 20.516 -5.121 1.00 30.14 C ATOM 766 CE LYS A 49 1.602 21.821 -5.775 1.00 43.35 C ATOM 767 NZ LYS A 49 0.815 22.678 -4.847 1.00 23.15 N ATOM 0 H LYS A 49 4.072 17.598 -6.383 1.00 45.11 H new ATOM 0 HA LYS A 49 6.080 19.282 -5.276 1.00 62.40 H new ATOM 0 HB2 LYS A 49 3.355 18.441 -4.209 1.00 13.10 H new ATOM 0 HB3 LYS A 49 4.310 19.781 -3.608 1.00 13.10 H new ATOM 0 HG2 LYS A 49 4.045 21.017 -5.649 1.00 11.33 H new ATOM 0 HG3 LYS A 49 3.408 19.622 -6.497 1.00 11.33 H new ATOM 0 HD2 LYS A 49 1.330 19.725 -5.400 1.00 30.14 H new ATOM 0 HD3 LYS A 49 1.975 20.618 -4.037 1.00 30.14 H new ATOM 0 HE2 LYS A 49 2.486 22.364 -6.108 1.00 43.35 H new ATOM 0 HE3 LYS A 49 1.007 21.606 -6.663 1.00 43.35 H new ATOM 0 HZ1 LYS A 49 0.545 23.558 -5.331 1.00 23.15 H new ATOM 0 HZ2 LYS A 49 -0.042 22.170 -4.549 1.00 23.15 H new ATOM 0 HZ3 LYS A 49 1.391 22.905 -4.012 1.00 23.15 H new ATOM 781 N TYR A 50 5.335 16.505 -3.652 1.00 62.42 N ATOM 782 CA TYR A 50 5.806 15.591 -2.618 1.00 4.12 C ATOM 783 C TYR A 50 5.594 14.139 -3.036 1.00 73.32 C ATOM 784 O TYR A 50 4.991 13.862 -4.072 1.00 3.44 O ATOM 785 CB TYR A 50 5.080 15.864 -1.299 1.00 30.22 C ATOM 786 CG TYR A 50 3.671 15.319 -1.259 1.00 3.44 C ATOM 787 CD1 TYR A 50 2.718 15.732 -2.184 1.00 20.14 C ATOM 788 CD2 TYR A 50 3.290 14.391 -0.297 1.00 41.24 C ATOM 789 CE1 TYR A 50 1.429 15.237 -2.150 1.00 13.11 C ATOM 790 CE2 TYR A 50 2.003 13.889 -0.259 1.00 21.23 C ATOM 791 CZ TYR A 50 1.076 14.315 -1.187 1.00 62.32 C ATOM 792 OH TYR A 50 -0.207 13.819 -1.150 1.00 61.50 O ATOM 0 H TYR A 50 4.512 16.180 -4.159 1.00 62.42 H new ATOM 0 HA TYR A 50 6.874 15.758 -2.480 1.00 4.12 H new ATOM 0 HB2 TYR A 50 5.653 15.427 -0.481 1.00 30.22 H new ATOM 0 HB3 TYR A 50 5.049 16.940 -1.127 1.00 30.22 H new ATOM 0 HD1 TYR A 50 2.990 16.452 -2.942 1.00 20.14 H new ATOM 0 HD2 TYR A 50 4.012 14.057 0.433 1.00 41.24 H new ATOM 0 HE1 TYR A 50 0.701 15.571 -2.874 1.00 13.11 H new ATOM 0 HE2 TYR A 50 1.724 13.166 0.494 1.00 21.23 H new ATOM 0 HH TYR A 50 -0.698 14.122 -1.942 1.00 61.50 H new ATOM 802 N TRP A 51 6.096 13.218 -2.222 1.00 55.41 N ATOM 803 CA TRP A 51 5.963 11.793 -2.507 1.00 3.51 C ATOM 804 C TRP A 51 4.519 11.440 -2.849 1.00 34.43 C ATOM 805 O TRP A 51 3.623 11.563 -2.012 1.00 73.14 O ATOM 806 CB TRP A 51 6.433 10.967 -1.309 1.00 32.40 C ATOM 807 CG TRP A 51 7.077 9.671 -1.697 1.00 15.42 C ATOM 808 CD1 TRP A 51 8.307 9.504 -2.267 1.00 12.01 C ATOM 809 CD2 TRP A 51 6.521 8.360 -1.548 1.00 14.32 C ATOM 810 NE1 TRP A 51 8.549 8.168 -2.480 1.00 33.54 N ATOM 811 CE2 TRP A 51 7.470 7.445 -2.046 1.00 0.10 C ATOM 812 CE3 TRP A 51 5.316 7.868 -1.039 1.00 41.34 C ATOM 813 CZ2 TRP A 51 7.248 6.071 -2.051 1.00 14.32 C ATOM 814 CZ3 TRP A 51 5.096 6.503 -1.045 1.00 63.21 C ATOM 815 CH2 TRP A 51 6.059 5.617 -1.547 1.00 4.52 C ATOM 0 H TRP A 51 6.598 13.431 -1.360 1.00 55.41 H new ATOM 0 HA TRP A 51 6.589 11.559 -3.368 1.00 3.51 H new ATOM 0 HB2 TRP A 51 7.141 11.556 -0.726 1.00 32.40 H new ATOM 0 HB3 TRP A 51 5.580 10.761 -0.662 1.00 32.40 H new ATOM 0 HD1 TRP A 51 8.989 10.304 -2.514 1.00 12.01 H new ATOM 0 HE1 TRP A 51 9.396 7.778 -2.894 1.00 33.54 H new ATOM 0 HE3 TRP A 51 4.569 8.543 -0.648 1.00 41.34 H new ATOM 0 HZ2 TRP A 51 7.988 5.387 -2.439 1.00 14.32 H new ATOM 0 HZ3 TRP A 51 4.167 6.113 -0.656 1.00 63.21 H new ATOM 0 HH2 TRP A 51 5.859 4.556 -1.536 1.00 4.52 H new ATOM 826 N THR A 52 4.300 10.998 -4.083 1.00 12.04 N ATOM 827 CA THR A 52 2.965 10.626 -4.536 1.00 3.42 C ATOM 828 C THR A 52 3.030 9.761 -5.790 1.00 24.54 C ATOM 829 O THR A 52 3.882 9.966 -6.655 1.00 24.41 O ATOM 830 CB THR A 52 2.105 11.870 -4.828 1.00 51.13 C ATOM 831 OG1 THR A 52 2.309 12.857 -3.810 1.00 14.10 O ATOM 832 CG2 THR A 52 0.630 11.503 -4.898 1.00 3.30 C ATOM 0 H THR A 52 5.030 10.889 -4.787 1.00 12.04 H new ATOM 0 HA THR A 52 2.505 10.056 -3.729 1.00 3.42 H new ATOM 0 HB THR A 52 2.408 12.276 -5.793 1.00 51.13 H new ATOM 0 HG1 THR A 52 1.537 13.460 -3.779 1.00 14.10 H new ATOM 0 HG21 THR A 52 0.042 12.397 -5.105 1.00 3.30 H new ATOM 0 HG22 THR A 52 0.474 10.774 -5.693 1.00 3.30 H new ATOM 0 HG23 THR A 52 0.316 11.075 -3.946 1.00 3.30 H new ATOM 840 N THR A 53 2.123 8.793 -5.882 1.00 42.14 N ATOM 841 CA THR A 53 2.078 7.896 -7.030 1.00 41.13 C ATOM 842 C THR A 53 0.717 7.948 -7.715 1.00 53.51 C ATOM 843 O THR A 53 -0.269 7.423 -7.197 1.00 54.01 O ATOM 844 CB THR A 53 2.379 6.443 -6.620 1.00 72.25 C ATOM 845 OG1 THR A 53 1.698 6.127 -5.401 1.00 33.43 O ATOM 846 CG2 THR A 53 3.875 6.230 -6.441 1.00 50.10 C ATOM 0 H THR A 53 1.410 8.610 -5.176 1.00 42.14 H new ATOM 0 HA THR A 53 2.845 8.235 -7.726 1.00 41.13 H new ATOM 0 HB THR A 53 2.027 5.784 -7.414 1.00 72.25 H new ATOM 0 HG1 THR A 53 0.760 6.402 -5.470 1.00 33.43 H new ATOM 0 HG21 THR A 53 4.063 5.196 -6.151 1.00 50.10 H new ATOM 0 HG22 THR A 53 4.388 6.443 -7.379 1.00 50.10 H new ATOM 0 HG23 THR A 53 4.247 6.898 -5.664 1.00 50.10 H new ATOM 854 N SER A 54 0.670 8.582 -8.882 1.00 45.22 N ATOM 855 CA SER A 54 -0.572 8.704 -9.637 1.00 24.31 C ATOM 856 C SER A 54 -0.374 9.578 -10.871 1.00 53.23 C ATOM 857 O SER A 54 0.486 10.457 -10.909 1.00 61.24 O ATOM 858 CB SER A 54 -1.674 9.291 -8.753 1.00 23.04 C ATOM 859 OG SER A 54 -2.727 8.361 -8.564 1.00 63.41 O ATOM 0 H SER A 54 1.478 9.019 -9.326 1.00 45.22 H new ATOM 0 HA SER A 54 -0.870 7.708 -9.964 1.00 24.31 H new ATOM 0 HB2 SER A 54 -1.257 9.574 -7.787 1.00 23.04 H new ATOM 0 HB3 SER A 54 -2.065 10.200 -9.210 1.00 23.04 H new ATOM 0 HG SER A 54 -2.407 7.610 -8.022 1.00 63.41 H new ATOM 865 N PRO A 55 -1.190 9.331 -11.907 1.00 64.40 N ATOM 866 CA PRO A 55 -1.125 10.085 -13.162 1.00 52.22 C ATOM 867 C PRO A 55 -1.605 11.524 -13.001 1.00 34.42 C ATOM 868 O PRO A 55 -2.411 11.839 -12.126 1.00 61.41 O ATOM 869 CB PRO A 55 -2.064 9.309 -14.090 1.00 13.21 C ATOM 870 CG PRO A 55 -3.018 8.622 -13.175 1.00 53.14 C ATOM 871 CD PRO A 55 -2.239 8.298 -11.931 1.00 73.45 C ATOM 0 HA PRO A 55 -0.104 10.167 -13.536 1.00 52.22 H new ATOM 0 HB2 PRO A 55 -2.585 9.978 -14.776 1.00 13.21 H new ATOM 0 HB3 PRO A 55 -1.514 8.592 -14.700 1.00 13.21 H new ATOM 0 HG2 PRO A 55 -3.869 9.263 -12.946 1.00 53.14 H new ATOM 0 HG3 PRO A 55 -3.415 7.716 -13.634 1.00 53.14 H new ATOM 0 HD2 PRO A 55 -2.867 8.342 -11.041 1.00 73.45 H new ATOM 0 HD3 PRO A 55 -1.814 7.295 -11.973 1.00 73.45 H new ATOM 879 N PRO A 56 -1.100 12.417 -13.865 1.00 0.23 N ATOM 880 CA PRO A 56 -1.464 13.837 -13.838 1.00 35.01 C ATOM 881 C PRO A 56 -2.903 14.074 -14.283 1.00 25.23 C ATOM 882 O PRO A 56 -3.352 13.524 -15.289 1.00 23.41 O ATOM 883 CB PRO A 56 -0.487 14.472 -14.830 1.00 73.42 C ATOM 884 CG PRO A 56 -0.118 13.367 -15.758 1.00 73.42 C ATOM 885 CD PRO A 56 -0.135 12.110 -14.934 1.00 41.01 C ATOM 0 HA PRO A 56 -1.404 14.254 -12.833 1.00 35.01 H new ATOM 0 HB2 PRO A 56 -0.950 15.301 -15.366 1.00 73.42 H new ATOM 0 HB3 PRO A 56 0.390 14.871 -14.321 1.00 73.42 H new ATOM 0 HG2 PRO A 56 -0.824 13.300 -16.586 1.00 73.42 H new ATOM 0 HG3 PRO A 56 0.867 13.535 -16.193 1.00 73.42 H new ATOM 0 HD2 PRO A 56 -0.448 11.248 -15.523 1.00 41.01 H new ATOM 0 HD3 PRO A 56 0.851 11.880 -14.531 1.00 41.01 H new ATOM 893 N SER A 57 -3.623 14.897 -13.526 1.00 15.05 N ATOM 894 CA SER A 57 -5.014 15.204 -13.840 1.00 75.23 C ATOM 895 C SER A 57 -5.625 16.109 -12.774 1.00 73.54 C ATOM 896 O SER A 57 -5.958 17.263 -13.041 1.00 41.35 O ATOM 897 CB SER A 57 -5.829 13.915 -13.959 1.00 44.04 C ATOM 898 OG SER A 57 -5.284 12.890 -13.148 1.00 71.51 O ATOM 0 H SER A 57 -3.266 15.363 -12.692 1.00 15.05 H new ATOM 0 HA SER A 57 -5.037 15.729 -14.795 1.00 75.23 H new ATOM 0 HB2 SER A 57 -6.861 14.105 -13.665 1.00 44.04 H new ATOM 0 HB3 SER A 57 -5.849 13.588 -14.999 1.00 44.04 H new ATOM 0 HG SER A 57 -5.824 12.077 -13.241 1.00 71.51 H new ATOM 904 N ASP A 58 -5.767 15.575 -11.566 1.00 64.34 N ATOM 905 CA ASP A 58 -6.336 16.334 -10.457 1.00 50.11 C ATOM 906 C ASP A 58 -5.587 16.046 -9.160 1.00 34.12 C ATOM 907 O ASP A 58 -5.603 14.921 -8.660 1.00 63.43 O ATOM 908 CB ASP A 58 -7.818 15.999 -10.290 1.00 52.31 C ATOM 909 CG ASP A 58 -8.718 16.962 -11.040 1.00 4.43 C ATOM 910 OD1 ASP A 58 -8.891 18.103 -10.565 1.00 20.52 O ATOM 911 OD2 ASP A 58 -9.250 16.574 -12.101 1.00 2.21 O ATOM 0 H ASP A 58 -5.496 14.620 -11.329 1.00 64.34 H new ATOM 0 HA ASP A 58 -6.235 17.395 -10.685 1.00 50.11 H new ATOM 0 HB2 ASP A 58 -8.000 14.985 -10.645 1.00 52.31 H new ATOM 0 HB3 ASP A 58 -8.074 16.017 -9.231 1.00 52.31 H new ATOM 916 N ASP A 59 -4.932 17.068 -8.622 1.00 71.24 N ATOM 917 CA ASP A 59 -4.176 16.925 -7.383 1.00 31.30 C ATOM 918 C ASP A 59 -4.858 17.673 -6.242 1.00 33.35 C ATOM 919 O ASP A 59 -4.496 18.800 -5.901 1.00 11.41 O ATOM 920 CB ASP A 59 -2.748 17.442 -7.568 1.00 3.33 C ATOM 921 CG ASP A 59 -2.670 18.577 -8.570 1.00 23.41 C ATOM 922 OD1 ASP A 59 -2.757 18.303 -9.785 1.00 75.11 O ATOM 923 OD2 ASP A 59 -2.522 19.739 -8.139 1.00 22.10 O ATOM 0 H ASP A 59 -4.909 18.005 -9.024 1.00 71.24 H new ATOM 0 HA ASP A 59 -4.139 15.866 -7.129 1.00 31.30 H new ATOM 0 HB2 ASP A 59 -2.360 17.781 -6.608 1.00 3.33 H new ATOM 0 HB3 ASP A 59 -2.108 16.624 -7.899 1.00 3.33 H new ATOM 928 N PRO A 60 -5.869 17.034 -5.635 1.00 20.54 N ATOM 929 CA PRO A 60 -6.623 17.619 -4.523 1.00 65.04 C ATOM 930 C PRO A 60 -5.793 17.720 -3.248 1.00 34.13 C ATOM 931 O PRO A 60 -6.179 18.398 -2.296 1.00 71.33 O ATOM 932 CB PRO A 60 -7.786 16.643 -4.328 1.00 73.33 C ATOM 933 CG PRO A 60 -7.281 15.344 -4.855 1.00 53.24 C ATOM 934 CD PRO A 60 -6.354 15.689 -5.988 1.00 11.11 C ATOM 0 HA PRO A 60 -6.938 18.640 -4.738 1.00 65.04 H new ATOM 0 HB2 PRO A 60 -8.064 16.563 -3.277 1.00 73.33 H new ATOM 0 HB3 PRO A 60 -8.674 16.972 -4.868 1.00 73.33 H new ATOM 0 HG2 PRO A 60 -6.758 14.785 -4.079 1.00 53.24 H new ATOM 0 HG3 PRO A 60 -8.103 14.717 -5.200 1.00 53.24 H new ATOM 0 HD2 PRO A 60 -5.535 14.975 -6.068 1.00 11.11 H new ATOM 0 HD3 PRO A 60 -6.873 15.688 -6.946 1.00 11.11 H new ATOM 942 N TYR A 61 -4.651 17.041 -3.237 1.00 33.21 N ATOM 943 CA TYR A 61 -3.766 17.052 -2.078 1.00 14.14 C ATOM 944 C TYR A 61 -2.454 17.760 -2.400 1.00 22.22 C ATOM 945 O TYR A 61 -1.605 17.943 -1.530 1.00 72.23 O ATOM 946 CB TYR A 61 -3.485 15.623 -1.611 1.00 2.12 C ATOM 947 CG TYR A 61 -3.678 14.584 -2.692 1.00 75.23 C ATOM 948 CD1 TYR A 61 -2.757 14.446 -3.723 1.00 64.12 C ATOM 949 CD2 TYR A 61 -4.780 13.738 -2.682 1.00 13.53 C ATOM 950 CE1 TYR A 61 -2.929 13.499 -4.713 1.00 30.33 C ATOM 951 CE2 TYR A 61 -4.961 12.786 -3.667 1.00 61.43 C ATOM 952 CZ TYR A 61 -4.032 12.671 -4.681 1.00 21.30 C ATOM 953 OH TYR A 61 -4.206 11.725 -5.665 1.00 3.31 O ATOM 0 H TYR A 61 -4.316 16.476 -4.018 1.00 33.21 H new ATOM 0 HA TYR A 61 -4.265 17.598 -1.278 1.00 14.14 H new ATOM 0 HB2 TYR A 61 -2.461 15.565 -1.242 1.00 2.12 H new ATOM 0 HB3 TYR A 61 -4.140 15.388 -0.772 1.00 2.12 H new ATOM 0 HD1 TYR A 61 -1.891 15.091 -3.751 1.00 64.12 H new ATOM 0 HD2 TYR A 61 -5.509 13.826 -1.890 1.00 13.53 H new ATOM 0 HE1 TYR A 61 -2.204 13.407 -5.508 1.00 30.33 H new ATOM 0 HE2 TYR A 61 -5.824 12.136 -3.643 1.00 61.43 H new ATOM 0 HH TYR A 61 -5.031 11.224 -5.495 1.00 3.31 H new ATOM 963 N GLY A 62 -2.298 18.159 -3.659 1.00 54.43 N ATOM 964 CA GLY A 62 -1.088 18.843 -4.076 1.00 2.12 C ATOM 965 C GLY A 62 0.049 17.885 -4.369 1.00 3.45 C ATOM 966 O GLY A 62 1.161 18.058 -3.869 1.00 42.35 O ATOM 0 H GLY A 62 -2.988 18.021 -4.397 1.00 54.43 H new ATOM 0 HA2 GLY A 62 -1.298 19.436 -4.966 1.00 2.12 H new ATOM 0 HA3 GLY A 62 -0.780 19.539 -3.295 1.00 2.12 H new ATOM 970 N SER A 63 -0.230 16.869 -5.179 1.00 10.01 N ATOM 971 CA SER A 63 0.777 15.875 -5.534 1.00 21.25 C ATOM 972 C SER A 63 1.577 16.324 -6.753 1.00 54.13 C ATOM 973 O SER A 63 2.683 15.841 -6.995 1.00 33.11 O ATOM 974 CB SER A 63 0.115 14.524 -5.812 1.00 72.34 C ATOM 975 OG SER A 63 -0.814 14.622 -6.877 1.00 10.21 O ATOM 0 H SER A 63 -1.145 16.712 -5.602 1.00 10.01 H new ATOM 0 HA SER A 63 1.461 15.769 -4.692 1.00 21.25 H new ATOM 0 HB2 SER A 63 0.878 13.785 -6.057 1.00 72.34 H new ATOM 0 HB3 SER A 63 -0.392 14.172 -4.914 1.00 72.34 H new ATOM 0 HG SER A 63 -0.331 14.679 -7.728 1.00 10.21 H new ATOM 981 N TRP A 64 1.009 17.250 -7.517 1.00 53.30 N ATOM 982 CA TRP A 64 1.669 17.764 -8.712 1.00 61.12 C ATOM 983 C TRP A 64 1.579 19.285 -8.772 1.00 33.50 C ATOM 984 O TRP A 64 0.702 19.887 -8.154 1.00 1.12 O ATOM 985 CB TRP A 64 1.043 17.154 -9.968 1.00 3.13 C ATOM 986 CG TRP A 64 1.509 15.757 -10.245 1.00 45.32 C ATOM 987 CD1 TRP A 64 0.819 14.601 -10.011 1.00 4.11 C ATOM 988 CD2 TRP A 64 2.767 15.369 -10.807 1.00 11.30 C ATOM 989 NE1 TRP A 64 1.573 13.519 -10.394 1.00 34.24 N ATOM 990 CE2 TRP A 64 2.772 13.962 -10.887 1.00 3.00 C ATOM 991 CE3 TRP A 64 3.888 16.072 -11.254 1.00 62.41 C ATOM 992 CZ2 TRP A 64 3.855 13.250 -11.392 1.00 33.24 C ATOM 993 CZ3 TRP A 64 4.964 15.363 -11.754 1.00 41.40 C ATOM 994 CH2 TRP A 64 4.941 13.964 -11.821 1.00 54.42 C ATOM 0 H TRP A 64 0.094 17.660 -7.331 1.00 53.30 H new ATOM 0 HA TRP A 64 2.721 17.482 -8.665 1.00 61.12 H new ATOM 0 HB2 TRP A 64 -0.042 17.153 -9.861 1.00 3.13 H new ATOM 0 HB3 TRP A 64 1.278 17.785 -10.825 1.00 3.13 H new ATOM 0 HD1 TRP A 64 -0.173 14.546 -9.587 1.00 4.11 H new ATOM 0 HE1 TRP A 64 1.286 12.543 -10.323 1.00 34.24 H new ATOM 0 HE3 TRP A 64 3.914 17.151 -11.210 1.00 62.41 H new ATOM 0 HZ2 TRP A 64 3.839 12.171 -11.444 1.00 33.24 H new ATOM 0 HZ3 TRP A 64 5.837 15.897 -12.099 1.00 41.40 H new ATOM 0 HH2 TRP A 64 5.797 13.439 -12.219 1.00 54.42 H new ATOM 1005 N GLU A 65 2.492 19.898 -9.517 1.00 43.25 N ATOM 1006 CA GLU A 65 2.515 21.350 -9.656 1.00 2.13 C ATOM 1007 C GLU A 65 2.870 21.755 -11.083 1.00 52.30 C ATOM 1008 O GLU A 65 3.995 21.549 -11.537 1.00 54.22 O ATOM 1009 CB GLU A 65 3.517 21.962 -8.676 1.00 72.32 C ATOM 1010 CG GLU A 65 3.425 23.475 -8.577 1.00 22.42 C ATOM 1011 CD GLU A 65 4.750 24.118 -8.215 1.00 23.42 C ATOM 1012 OE1 GLU A 65 5.694 23.378 -7.866 1.00 41.14 O ATOM 1013 OE2 GLU A 65 4.843 25.362 -8.279 1.00 41.41 O ATOM 0 H GLU A 65 3.226 19.413 -10.034 1.00 43.25 H new ATOM 0 HA GLU A 65 1.518 21.727 -9.428 1.00 2.13 H new ATOM 0 HB2 GLU A 65 3.355 21.531 -7.688 1.00 72.32 H new ATOM 0 HB3 GLU A 65 4.526 21.687 -8.982 1.00 72.32 H new ATOM 0 HG2 GLU A 65 3.078 23.877 -9.529 1.00 22.42 H new ATOM 0 HG3 GLU A 65 2.679 23.742 -7.828 1.00 22.42 H new ATOM 1020 N TYR A 66 1.902 22.332 -11.786 1.00 3.21 N ATOM 1021 CA TYR A 66 2.110 22.764 -13.164 1.00 62.30 C ATOM 1022 C TYR A 66 3.079 23.940 -13.225 1.00 60.31 C ATOM 1023 O TYR A 66 2.764 25.044 -12.779 1.00 51.04 O ATOM 1024 CB TYR A 66 0.777 23.153 -13.805 1.00 43.42 C ATOM 1025 CG TYR A 66 0.929 23.931 -15.092 1.00 70.24 C ATOM 1026 CD1 TYR A 66 1.029 25.317 -15.083 1.00 23.31 C ATOM 1027 CD2 TYR A 66 0.974 23.280 -16.319 1.00 63.13 C ATOM 1028 CE1 TYR A 66 1.168 26.032 -16.257 1.00 2.34 C ATOM 1029 CE2 TYR A 66 1.114 23.987 -17.498 1.00 50.24 C ATOM 1030 CZ TYR A 66 1.209 25.363 -17.462 1.00 33.41 C ATOM 1031 OH TYR A 66 1.349 26.071 -18.634 1.00 20.34 O ATOM 0 H TYR A 66 0.965 22.512 -11.425 1.00 3.21 H new ATOM 0 HA TYR A 66 2.543 21.931 -13.718 1.00 62.30 H new ATOM 0 HB2 TYR A 66 0.201 22.249 -14.002 1.00 43.42 H new ATOM 0 HB3 TYR A 66 0.202 23.749 -13.096 1.00 43.42 H new ATOM 0 HD1 TYR A 66 0.997 25.845 -14.141 1.00 23.31 H new ATOM 0 HD2 TYR A 66 0.898 22.203 -16.352 1.00 63.13 H new ATOM 0 HE1 TYR A 66 1.244 27.109 -16.231 1.00 2.34 H new ATOM 0 HE2 TYR A 66 1.149 23.465 -18.443 1.00 50.24 H new ATOM 0 HH TYR A 66 1.361 25.450 -19.392 1.00 20.34 H new ATOM 1041 N LEU A 67 4.261 23.696 -13.780 1.00 41.55 N ATOM 1042 CA LEU A 67 5.279 24.734 -13.902 1.00 72.11 C ATOM 1043 C LEU A 67 5.287 25.328 -15.307 1.00 34.15 C ATOM 1044 O LEU A 67 5.944 26.335 -15.563 1.00 21.11 O ATOM 1045 CB LEU A 67 6.658 24.164 -13.568 1.00 72.53 C ATOM 1046 CG LEU A 67 6.705 23.136 -12.438 1.00 34.20 C ATOM 1047 CD1 LEU A 67 8.123 22.621 -12.243 1.00 65.41 C ATOM 1048 CD2 LEU A 67 6.172 23.739 -11.147 1.00 23.51 C ATOM 0 H LEU A 67 4.538 22.788 -14.153 1.00 41.55 H new ATOM 0 HA LEU A 67 5.040 25.528 -13.195 1.00 72.11 H new ATOM 0 HB2 LEU A 67 7.066 23.704 -14.468 1.00 72.53 H new ATOM 0 HB3 LEU A 67 7.317 24.992 -13.306 1.00 72.53 H new ATOM 0 HG LEU A 67 6.070 22.294 -12.712 1.00 34.20 H new ATOM 0 HD11 LEU A 67 8.137 21.890 -11.434 1.00 65.41 H new ATOM 0 HD12 LEU A 67 8.469 22.150 -13.163 1.00 65.41 H new ATOM 0 HD13 LEU A 67 8.781 23.453 -11.991 1.00 65.41 H new ATOM 0 HD21 LEU A 67 6.213 22.993 -10.353 1.00 23.51 H new ATOM 0 HD22 LEU A 67 6.781 24.599 -10.869 1.00 23.51 H new ATOM 0 HD23 LEU A 67 5.140 24.057 -11.293 1.00 23.51 H new ATOM 1060 N GLY A 68 4.550 24.694 -16.215 1.00 11.32 N ATOM 1061 CA GLY A 68 4.485 25.174 -17.583 1.00 65.12 C ATOM 1062 C GLY A 68 4.146 24.074 -18.569 1.00 2.10 C ATOM 1063 O GLY A 68 3.744 22.980 -18.172 1.00 42.43 O ATOM 0 H GLY A 68 3.997 23.857 -16.027 1.00 11.32 H new ATOM 0 HA2 GLY A 68 3.736 25.963 -17.652 1.00 65.12 H new ATOM 0 HA3 GLY A 68 5.443 25.618 -17.855 1.00 65.12 H new ATOM 1067 N GLU A 69 4.307 24.363 -19.856 1.00 62.11 N ATOM 1068 CA GLU A 69 4.012 23.390 -20.900 1.00 13.32 C ATOM 1069 C GLU A 69 5.268 23.050 -21.698 1.00 51.43 C ATOM 1070 O GLU A 69 6.181 23.868 -21.816 1.00 32.25 O ATOM 1071 CB GLU A 69 2.928 23.927 -21.838 1.00 14.21 C ATOM 1072 CG GLU A 69 1.612 23.174 -21.740 1.00 2.30 C ATOM 1073 CD GLU A 69 0.657 23.521 -22.866 1.00 24.32 C ATOM 1074 OE1 GLU A 69 0.988 24.418 -23.669 1.00 5.11 O ATOM 1075 OE2 GLU A 69 -0.422 22.897 -22.943 1.00 34.21 O ATOM 0 H GLU A 69 4.640 25.263 -20.201 1.00 62.11 H new ATOM 0 HA GLU A 69 3.650 22.480 -20.421 1.00 13.32 H new ATOM 0 HB2 GLU A 69 2.753 24.979 -21.613 1.00 14.21 H new ATOM 0 HB3 GLU A 69 3.290 23.877 -22.865 1.00 14.21 H new ATOM 0 HG2 GLU A 69 1.809 22.102 -21.753 1.00 2.30 H new ATOM 0 HG3 GLU A 69 1.139 23.400 -20.784 1.00 2.30 H new ATOM 1082 N ALA A 70 5.306 21.839 -22.244 1.00 61.23 N ATOM 1083 CA ALA A 70 6.447 21.392 -23.032 1.00 33.33 C ATOM 1084 C ALA A 70 6.750 22.368 -24.163 1.00 21.32 C ATOM 1085 O ALA A 70 7.878 22.842 -24.300 1.00 12.22 O ATOM 1086 CB ALA A 70 6.191 19.998 -23.587 1.00 60.53 C ATOM 0 H ALA A 70 4.559 21.150 -22.155 1.00 61.23 H new ATOM 0 HA ALA A 70 7.318 21.356 -22.377 1.00 33.33 H new ATOM 0 HB1 ALA A 70 7.051 19.676 -24.174 1.00 60.53 H new ATOM 0 HB2 ALA A 70 6.033 19.302 -22.763 1.00 60.53 H new ATOM 0 HB3 ALA A 70 5.305 20.016 -24.222 1.00 60.53 H new