USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=13 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= -0.797 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 134:sc= 2.11 USER MOD Single : A 34 ASN : amide:sc= -0.387 K(o=-0.39,f=-3.9) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc=-0.00505 K(o=-0.0051,f=-0.56) USER MOD Single : A 44 LYS NZ :NH3+ 153:sc= 1.07 (180deg=0.453) USER MOD Single : A 46 TYR OH : rot 180:sc= -0.471 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 -155:sc= 1.23 USER MOD Single : A 52 THR OG1 : rot -20:sc= 0.461 USER MOD Single : A 53 THR OG1 : rot 43:sc= 1.12 USER MOD Single : A 54 SER OG : rot 180:sc= -0.179 USER MOD Single : A 57 SER OG : rot 180:sc= -0.0111 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 80:sc= 0.0602 USER MOD Single : A 66 TYR OH : rot 29:sc= 1.3 USER MOD ----------------------------------------------------------------- ATOM 408 N TYR A 27 4.714 11.085 -18.718 1.00 51.14 N ATOM 409 CA TYR A 27 3.963 10.432 -17.653 1.00 32.54 C ATOM 410 C TYR A 27 3.875 8.928 -17.893 1.00 4.04 C ATOM 411 O TYR A 27 3.330 8.481 -18.902 1.00 31.24 O ATOM 412 CB TYR A 27 2.558 11.027 -17.551 1.00 52.14 C ATOM 413 CG TYR A 27 1.477 9.994 -17.334 1.00 1.20 C ATOM 414 CD1 TYR A 27 1.366 9.319 -16.124 1.00 43.22 C ATOM 415 CD2 TYR A 27 0.565 9.691 -18.339 1.00 34.33 C ATOM 416 CE1 TYR A 27 0.381 8.373 -15.922 1.00 4.44 C ATOM 417 CE2 TYR A 27 -0.424 8.747 -18.144 1.00 21.13 C ATOM 418 CZ TYR A 27 -0.514 8.092 -16.934 1.00 35.20 C ATOM 419 OH TYR A 27 -1.497 7.150 -16.737 1.00 2.41 O ATOM 0 HA TYR A 27 4.490 10.602 -16.714 1.00 32.54 H new ATOM 0 HB2 TYR A 27 2.535 11.743 -16.729 1.00 52.14 H new ATOM 0 HB3 TYR A 27 2.341 11.582 -18.464 1.00 52.14 H new ATOM 0 HD1 TYR A 27 2.062 9.538 -15.328 1.00 43.22 H new ATOM 0 HD2 TYR A 27 0.631 10.202 -19.288 1.00 34.33 H new ATOM 0 HE1 TYR A 27 0.311 7.855 -14.977 1.00 4.44 H new ATOM 0 HE2 TYR A 27 -1.124 8.523 -18.936 1.00 21.13 H new ATOM 0 HH TYR A 27 -2.043 7.073 -17.547 1.00 2.41 H new ATOM 429 N GLU A 28 4.413 8.153 -16.956 1.00 52.23 N ATOM 430 CA GLU A 28 4.394 6.699 -17.065 1.00 74.40 C ATOM 431 C GLU A 28 3.663 6.074 -15.880 1.00 50.44 C ATOM 432 O GLU A 28 4.156 6.056 -14.753 1.00 72.33 O ATOM 433 CB GLU A 28 5.822 6.153 -17.142 1.00 42.31 C ATOM 434 CG GLU A 28 6.006 5.078 -18.199 1.00 11.30 C ATOM 435 CD GLU A 28 6.852 3.917 -17.710 1.00 63.34 C ATOM 436 OE1 GLU A 28 6.293 3.009 -17.062 1.00 31.12 O ATOM 437 OE2 GLU A 28 8.072 3.919 -17.976 1.00 23.11 O ATOM 0 H GLU A 28 4.867 8.507 -16.114 1.00 52.23 H new ATOM 0 HA GLU A 28 3.861 6.436 -17.979 1.00 74.40 H new ATOM 0 HB2 GLU A 28 6.506 6.976 -17.350 1.00 42.31 H new ATOM 0 HB3 GLU A 28 6.099 5.746 -16.170 1.00 42.31 H new ATOM 0 HG2 GLU A 28 5.029 4.706 -18.507 1.00 11.30 H new ATOM 0 HG3 GLU A 28 6.473 5.517 -19.081 1.00 11.30 H new ATOM 444 N PRO A 29 2.456 5.549 -16.141 1.00 62.43 N ATOM 445 CA PRO A 29 1.630 4.914 -15.110 1.00 14.31 C ATOM 446 C PRO A 29 2.213 3.586 -14.637 1.00 42.04 C ATOM 447 O PRO A 29 2.523 2.711 -15.443 1.00 14.42 O ATOM 448 CB PRO A 29 0.292 4.687 -15.818 1.00 44.40 C ATOM 449 CG PRO A 29 0.637 4.611 -17.266 1.00 14.22 C ATOM 450 CD PRO A 29 1.806 5.536 -17.463 1.00 31.42 C ATOM 0 HA PRO A 29 1.555 5.528 -14.213 1.00 14.31 H new ATOM 0 HB2 PRO A 29 -0.186 3.769 -15.476 1.00 44.40 H new ATOM 0 HB3 PRO A 29 -0.404 5.502 -15.619 1.00 44.40 H new ATOM 0 HG2 PRO A 29 0.894 3.591 -17.553 1.00 14.22 H new ATOM 0 HG3 PRO A 29 -0.208 4.913 -17.885 1.00 14.22 H new ATOM 0 HD2 PRO A 29 2.480 5.173 -18.239 1.00 31.42 H new ATOM 0 HD3 PRO A 29 1.484 6.533 -17.762 1.00 31.42 H new ATOM 458 N GLY A 30 2.360 3.445 -13.323 1.00 31.13 N ATOM 459 CA GLY A 30 2.905 2.222 -12.766 1.00 20.42 C ATOM 460 C GLY A 30 4.324 2.396 -12.261 1.00 24.44 C ATOM 461 O GLY A 30 5.071 1.426 -12.134 1.00 50.23 O ATOM 0 H GLY A 30 2.111 4.156 -12.635 1.00 31.13 H new ATOM 0 HA2 GLY A 30 2.270 1.885 -11.947 1.00 20.42 H new ATOM 0 HA3 GLY A 30 2.886 1.441 -13.526 1.00 20.42 H new ATOM 465 N LYS A 31 4.699 3.639 -11.972 1.00 34.43 N ATOM 466 CA LYS A 31 6.037 3.938 -11.478 1.00 42.14 C ATOM 467 C LYS A 31 5.996 5.049 -10.433 1.00 12.12 C ATOM 468 O LYS A 31 5.612 6.179 -10.731 1.00 41.41 O ATOM 469 CB LYS A 31 6.951 4.348 -12.636 1.00 45.42 C ATOM 470 CG LYS A 31 8.180 5.124 -12.196 1.00 31.32 C ATOM 471 CD LYS A 31 9.377 4.819 -13.080 1.00 71.52 C ATOM 472 CE LYS A 31 10.540 4.265 -12.272 1.00 63.34 C ATOM 473 NZ LYS A 31 11.699 3.909 -13.138 1.00 40.31 N ATOM 0 H LYS A 31 4.094 4.454 -12.072 1.00 34.43 H new ATOM 0 HA LYS A 31 6.434 3.037 -11.010 1.00 42.14 H new ATOM 0 HB2 LYS A 31 7.269 3.453 -13.171 1.00 45.42 H new ATOM 0 HB3 LYS A 31 6.381 4.955 -13.340 1.00 45.42 H new ATOM 0 HG2 LYS A 31 7.967 6.193 -12.226 1.00 31.32 H new ATOM 0 HG3 LYS A 31 8.418 4.875 -11.162 1.00 31.32 H new ATOM 0 HD2 LYS A 31 9.090 4.100 -13.847 1.00 71.52 H new ATOM 0 HD3 LYS A 31 9.691 5.727 -13.596 1.00 71.52 H new ATOM 0 HE2 LYS A 31 10.852 5.003 -11.533 1.00 63.34 H new ATOM 0 HE3 LYS A 31 10.213 3.382 -11.723 1.00 63.34 H new ATOM 0 HZ1 LYS A 31 12.470 3.535 -12.549 1.00 40.31 H new ATOM 0 HZ2 LYS A 31 11.408 3.186 -13.827 1.00 40.31 H new ATOM 0 HZ3 LYS A 31 12.028 4.756 -13.643 1.00 40.31 H new ATOM 487 N GLU A 32 6.394 4.718 -9.209 1.00 23.52 N ATOM 488 CA GLU A 32 6.402 5.689 -8.120 1.00 10.21 C ATOM 489 C GLU A 32 7.062 6.993 -8.559 1.00 54.01 C ATOM 490 O GLU A 32 8.006 6.989 -9.350 1.00 33.32 O ATOM 491 CB GLU A 32 7.133 5.119 -6.903 1.00 54.42 C ATOM 492 CG GLU A 32 8.646 5.123 -7.045 1.00 51.30 C ATOM 493 CD GLU A 32 9.278 3.820 -6.595 1.00 55.31 C ATOM 494 OE1 GLU A 32 9.618 3.706 -5.399 1.00 12.35 O ATOM 495 OE2 GLU A 32 9.431 2.913 -7.441 1.00 61.53 O ATOM 0 H GLU A 32 6.715 3.786 -8.946 1.00 23.52 H new ATOM 0 HA GLU A 32 5.368 5.899 -7.847 1.00 10.21 H new ATOM 0 HB2 GLU A 32 6.858 5.697 -6.021 1.00 54.42 H new ATOM 0 HB3 GLU A 32 6.795 4.097 -6.733 1.00 54.42 H new ATOM 0 HG2 GLU A 32 8.909 5.309 -8.086 1.00 51.30 H new ATOM 0 HG3 GLU A 32 9.060 5.944 -6.460 1.00 51.30 H new ATOM 502 N TYR A 33 6.559 8.108 -8.041 1.00 15.34 N ATOM 503 CA TYR A 33 7.097 9.419 -8.382 1.00 24.12 C ATOM 504 C TYR A 33 7.404 10.225 -7.122 1.00 53.41 C ATOM 505 O TYR A 33 6.498 10.650 -6.408 1.00 40.21 O ATOM 506 CB TYR A 33 6.109 10.186 -9.262 1.00 40.20 C ATOM 507 CG TYR A 33 5.997 9.637 -10.667 1.00 61.41 C ATOM 508 CD1 TYR A 33 7.019 9.821 -11.589 1.00 72.33 C ATOM 509 CD2 TYR A 33 4.869 8.932 -11.070 1.00 22.21 C ATOM 510 CE1 TYR A 33 6.921 9.322 -12.873 1.00 51.24 C ATOM 511 CE2 TYR A 33 4.763 8.428 -12.352 1.00 74.40 C ATOM 512 CZ TYR A 33 5.791 8.626 -13.250 1.00 30.04 C ATOM 513 OH TYR A 33 5.690 8.125 -14.528 1.00 21.03 O ATOM 0 H TYR A 33 5.780 8.130 -7.383 1.00 15.34 H new ATOM 0 HA TYR A 33 8.025 9.271 -8.934 1.00 24.12 H new ATOM 0 HB2 TYR A 33 5.125 10.165 -8.793 1.00 40.20 H new ATOM 0 HB3 TYR A 33 6.415 11.231 -9.312 1.00 40.20 H new ATOM 0 HD1 TYR A 33 7.906 10.364 -11.297 1.00 72.33 H new ATOM 0 HD2 TYR A 33 4.062 8.776 -10.369 1.00 22.21 H new ATOM 0 HE1 TYR A 33 7.724 9.476 -13.578 1.00 51.24 H new ATOM 0 HE2 TYR A 33 3.880 7.882 -12.649 1.00 74.40 H new ATOM 0 HH TYR A 33 5.377 7.197 -14.492 1.00 21.03 H new ATOM 523 N ASN A 34 8.690 10.431 -6.859 1.00 74.21 N ATOM 524 CA ASN A 34 9.119 11.185 -5.687 1.00 31.10 C ATOM 525 C ASN A 34 8.948 12.684 -5.913 1.00 3.24 C ATOM 526 O ASN A 34 8.754 13.134 -7.041 1.00 15.50 O ATOM 527 CB ASN A 34 10.581 10.872 -5.359 1.00 53.34 C ATOM 528 CG ASN A 34 10.810 9.396 -5.096 1.00 31.13 C ATOM 529 OD1 ASN A 34 9.874 8.597 -5.118 1.00 41.02 O ATOM 530 ND2 ASN A 34 12.062 9.028 -4.845 1.00 3.34 N ATOM 0 H ASN A 34 9.453 10.086 -7.441 1.00 74.21 H new ATOM 0 HA ASN A 34 8.493 10.887 -4.846 1.00 31.10 H new ATOM 0 HB2 ASN A 34 11.213 11.193 -6.187 1.00 53.34 H new ATOM 0 HB3 ASN A 34 10.885 11.446 -4.484 1.00 53.34 H new ATOM 0 HD21 ASN A 34 12.278 8.048 -4.660 1.00 3.34 H new ATOM 0 HD22 ASN A 34 12.807 9.725 -4.837 1.00 3.34 H new ATOM 537 N GLN A 35 9.021 13.452 -4.830 1.00 41.42 N ATOM 538 CA GLN A 35 8.873 14.901 -4.910 1.00 13.43 C ATOM 539 C GLN A 35 9.925 15.505 -5.834 1.00 1.11 C ATOM 540 O GLN A 35 11.093 15.121 -5.796 1.00 23.12 O ATOM 541 CB GLN A 35 8.982 15.523 -3.517 1.00 63.45 C ATOM 542 CG GLN A 35 10.415 15.696 -3.039 1.00 13.33 C ATOM 543 CD GLN A 35 10.497 16.261 -1.635 1.00 72.11 C ATOM 544 OE1 GLN A 35 10.902 17.407 -1.437 1.00 52.50 O ATOM 545 NE2 GLN A 35 10.113 15.458 -0.649 1.00 44.33 N ATOM 0 H GLN A 35 9.182 13.095 -3.888 1.00 41.42 H new ATOM 0 HA GLN A 35 7.887 15.119 -5.321 1.00 13.43 H new ATOM 0 HB2 GLN A 35 8.490 16.495 -3.523 1.00 63.45 H new ATOM 0 HB3 GLN A 35 8.443 14.897 -2.805 1.00 63.45 H new ATOM 0 HG2 GLN A 35 10.923 14.732 -3.069 1.00 13.33 H new ATOM 0 HG3 GLN A 35 10.945 16.357 -3.724 1.00 13.33 H new ATOM 0 HE21 GLN A 35 9.784 14.515 -0.858 1.00 44.33 H new ATOM 0 HE22 GLN A 35 10.147 15.784 0.317 1.00 44.33 H new ATOM 554 N GLY A 36 9.502 16.452 -6.666 1.00 1.11 N ATOM 555 CA GLY A 36 10.420 17.094 -7.588 1.00 10.23 C ATOM 556 C GLY A 36 10.425 16.434 -8.953 1.00 43.00 C ATOM 557 O GLY A 36 10.831 17.043 -9.943 1.00 45.54 O ATOM 0 H GLY A 36 8.540 16.786 -6.718 1.00 1.11 H new ATOM 0 HA2 GLY A 36 10.147 18.144 -7.696 1.00 10.23 H new ATOM 0 HA3 GLY A 36 11.427 17.068 -7.171 1.00 10.23 H new ATOM 561 N ASP A 37 9.976 15.186 -9.007 1.00 24.03 N ATOM 562 CA ASP A 37 9.931 14.442 -10.260 1.00 52.42 C ATOM 563 C ASP A 37 9.068 15.165 -11.290 1.00 1.34 C ATOM 564 O ASP A 37 7.941 15.568 -10.997 1.00 74.04 O ATOM 565 CB ASP A 37 9.389 13.031 -10.023 1.00 64.51 C ATOM 566 CG ASP A 37 10.436 12.100 -9.442 1.00 44.41 C ATOM 567 OD1 ASP A 37 11.589 12.544 -9.260 1.00 12.04 O ATOM 568 OD2 ASP A 37 10.101 10.928 -9.169 1.00 65.03 O ATOM 0 H ASP A 37 9.637 14.667 -8.197 1.00 24.03 H new ATOM 0 HA ASP A 37 10.947 14.371 -10.648 1.00 52.42 H new ATOM 0 HB2 ASP A 37 8.536 13.081 -9.347 1.00 64.51 H new ATOM 0 HB3 ASP A 37 9.025 12.621 -10.965 1.00 64.51 H new ATOM 573 N ILE A 38 9.603 15.326 -12.496 1.00 33.33 N ATOM 574 CA ILE A 38 8.882 15.999 -13.568 1.00 21.21 C ATOM 575 C ILE A 38 8.684 15.074 -14.763 1.00 14.43 C ATOM 576 O ILE A 38 9.618 14.402 -15.204 1.00 1.01 O ATOM 577 CB ILE A 38 9.620 17.268 -14.033 1.00 25.15 C ATOM 578 CG1 ILE A 38 9.775 18.249 -12.868 1.00 32.41 C ATOM 579 CG2 ILE A 38 8.875 17.922 -15.186 1.00 0.41 C ATOM 580 CD1 ILE A 38 10.635 19.448 -13.199 1.00 63.14 C ATOM 0 H ILE A 38 10.534 14.999 -12.755 1.00 33.33 H new ATOM 0 HA ILE A 38 7.909 16.281 -13.165 1.00 21.21 H new ATOM 0 HB ILE A 38 10.613 16.986 -14.382 1.00 25.15 H new ATOM 0 HG12 ILE A 38 8.788 18.594 -12.560 1.00 32.41 H new ATOM 0 HG13 ILE A 38 10.209 17.724 -12.017 1.00 32.41 H new ATOM 0 HG21 ILE A 38 9.409 18.818 -15.503 1.00 0.41 H new ATOM 0 HG22 ILE A 38 8.810 17.223 -16.020 1.00 0.41 H new ATOM 0 HG23 ILE A 38 7.870 18.194 -14.862 1.00 0.41 H new ATOM 0 HD11 ILE A 38 10.701 20.100 -12.328 1.00 63.14 H new ATOM 0 HD12 ILE A 38 11.634 19.113 -13.478 1.00 63.14 H new ATOM 0 HD13 ILE A 38 10.191 19.996 -14.030 1.00 63.14 H new ATOM 592 N VAL A 39 7.462 15.044 -15.287 1.00 61.12 N ATOM 593 CA VAL A 39 7.142 14.204 -16.435 1.00 34.54 C ATOM 594 C VAL A 39 6.298 14.962 -17.453 1.00 73.30 C ATOM 595 O VAL A 39 5.510 15.834 -17.092 1.00 1.30 O ATOM 596 CB VAL A 39 6.388 12.931 -16.005 1.00 4.52 C ATOM 597 CG1 VAL A 39 7.111 12.242 -14.858 1.00 73.43 C ATOM 598 CG2 VAL A 39 4.956 13.268 -15.616 1.00 24.02 C ATOM 0 H VAL A 39 6.677 15.592 -14.934 1.00 61.12 H new ATOM 0 HA VAL A 39 8.089 13.920 -16.893 1.00 34.54 H new ATOM 0 HB VAL A 39 6.361 12.243 -16.850 1.00 4.52 H new ATOM 0 HG11 VAL A 39 6.563 11.345 -14.569 1.00 73.43 H new ATOM 0 HG12 VAL A 39 8.117 11.966 -15.175 1.00 73.43 H new ATOM 0 HG13 VAL A 39 7.172 12.920 -14.007 1.00 73.43 H new ATOM 0 HG21 VAL A 39 4.437 12.358 -15.315 1.00 24.02 H new ATOM 0 HG22 VAL A 39 4.961 13.974 -14.786 1.00 24.02 H new ATOM 0 HG23 VAL A 39 4.443 13.713 -16.468 1.00 24.02 H new ATOM 608 N GLU A 40 6.472 14.622 -18.727 1.00 62.42 N ATOM 609 CA GLU A 40 5.726 15.273 -19.797 1.00 54.43 C ATOM 610 C GLU A 40 4.374 14.597 -20.007 1.00 51.14 C ATOM 611 O GLU A 40 4.293 13.376 -20.145 1.00 41.05 O ATOM 612 CB GLU A 40 6.531 15.244 -21.099 1.00 21.02 C ATOM 613 CG GLU A 40 5.753 15.741 -22.307 1.00 24.31 C ATOM 614 CD GLU A 40 6.556 15.665 -23.591 1.00 25.55 C ATOM 615 OE1 GLU A 40 7.558 16.400 -23.708 1.00 73.42 O ATOM 616 OE2 GLU A 40 6.183 14.869 -24.477 1.00 2.15 O ATOM 0 H GLU A 40 7.121 13.901 -19.042 1.00 62.42 H new ATOM 0 HA GLU A 40 5.553 16.309 -19.507 1.00 54.43 H new ATOM 0 HB2 GLU A 40 7.425 15.855 -20.977 1.00 21.02 H new ATOM 0 HB3 GLU A 40 6.865 14.224 -21.287 1.00 21.02 H new ATOM 0 HG2 GLU A 40 4.843 15.150 -22.416 1.00 24.31 H new ATOM 0 HG3 GLU A 40 5.445 16.772 -22.136 1.00 24.31 H new ATOM 623 N TYR A 41 3.316 15.400 -20.030 1.00 14.02 N ATOM 624 CA TYR A 41 1.967 14.879 -20.220 1.00 22.20 C ATOM 625 C TYR A 41 1.188 15.736 -21.213 1.00 24.40 C ATOM 626 O TYR A 41 0.854 16.886 -20.930 1.00 4.44 O ATOM 627 CB TYR A 41 1.225 14.827 -18.883 1.00 22.22 C ATOM 628 CG TYR A 41 -0.161 14.232 -18.982 1.00 70.41 C ATOM 629 CD1 TYR A 41 -0.347 12.856 -19.016 1.00 60.04 C ATOM 630 CD2 TYR A 41 -1.285 15.047 -19.040 1.00 15.31 C ATOM 631 CE1 TYR A 41 -1.612 12.308 -19.109 1.00 21.22 C ATOM 632 CE2 TYR A 41 -2.554 14.508 -19.131 1.00 31.44 C ATOM 633 CZ TYR A 41 -2.712 13.138 -19.165 1.00 22.22 C ATOM 634 OH TYR A 41 -3.974 12.596 -19.255 1.00 34.52 O ATOM 0 H TYR A 41 3.366 16.413 -19.920 1.00 14.02 H new ATOM 0 HA TYR A 41 2.048 13.869 -20.623 1.00 22.20 H new ATOM 0 HB2 TYR A 41 1.812 14.243 -18.174 1.00 22.22 H new ATOM 0 HB3 TYR A 41 1.150 15.837 -18.479 1.00 22.22 H new ATOM 0 HD1 TYR A 41 0.512 12.203 -18.969 1.00 60.04 H new ATOM 0 HD2 TYR A 41 -1.165 16.120 -19.013 1.00 15.31 H new ATOM 0 HE1 TYR A 41 -1.739 11.236 -19.138 1.00 21.22 H new ATOM 0 HE2 TYR A 41 -3.417 15.156 -19.175 1.00 31.44 H new ATOM 0 HH TYR A 41 -4.638 13.316 -19.284 1.00 34.52 H new ATOM 644 N ASN A 42 0.901 15.166 -22.378 1.00 75.02 N ATOM 645 CA ASN A 42 0.161 15.876 -23.415 1.00 55.34 C ATOM 646 C ASN A 42 0.834 17.203 -23.753 1.00 11.03 C ATOM 647 O ASN A 42 0.178 18.239 -23.841 1.00 22.52 O ATOM 648 CB ASN A 42 -1.280 16.122 -22.965 1.00 62.51 C ATOM 649 CG ASN A 42 -2.266 16.050 -24.114 1.00 53.44 C ATOM 650 OD1 ASN A 42 -1.920 16.333 -25.262 1.00 13.34 O ATOM 651 ND2 ASN A 42 -3.502 15.670 -23.811 1.00 70.50 N ATOM 0 H ASN A 42 1.169 14.214 -22.628 1.00 75.02 H new ATOM 0 HA ASN A 42 0.154 15.255 -24.311 1.00 55.34 H new ATOM 0 HB2 ASN A 42 -1.552 15.385 -22.210 1.00 62.51 H new ATOM 0 HB3 ASN A 42 -1.348 17.102 -22.493 1.00 62.51 H new ATOM 0 HD21 ASN A 42 -4.209 15.603 -24.543 1.00 70.50 H new ATOM 0 HD22 ASN A 42 -3.744 15.445 -22.846 1.00 70.50 H new ATOM 658 N GLY A 43 2.150 17.161 -23.942 1.00 42.40 N ATOM 659 CA GLY A 43 2.891 18.366 -24.268 1.00 4.24 C ATOM 660 C GLY A 43 2.982 19.324 -23.098 1.00 24.12 C ATOM 661 O GLY A 43 3.253 20.512 -23.277 1.00 71.24 O ATOM 0 H GLY A 43 2.716 16.315 -23.875 1.00 42.40 H new ATOM 0 HA2 GLY A 43 3.896 18.095 -24.591 1.00 4.24 H new ATOM 0 HA3 GLY A 43 2.411 18.868 -25.108 1.00 4.24 H new ATOM 665 N LYS A 44 2.754 18.810 -21.894 1.00 62.22 N ATOM 666 CA LYS A 44 2.811 19.628 -20.688 1.00 21.10 C ATOM 667 C LYS A 44 3.952 19.179 -19.780 1.00 1.12 C ATOM 668 O LYS A 44 4.720 18.282 -20.129 1.00 32.42 O ATOM 669 CB LYS A 44 1.483 19.552 -19.932 1.00 2.24 C ATOM 670 CG LYS A 44 1.000 20.896 -19.415 1.00 1.25 C ATOM 671 CD LYS A 44 -0.480 21.101 -19.692 1.00 70.02 C ATOM 672 CE LYS A 44 -1.156 21.873 -18.570 1.00 64.53 C ATOM 673 NZ LYS A 44 -1.284 23.321 -18.893 1.00 5.15 N ATOM 0 H LYS A 44 2.528 17.829 -21.727 1.00 62.22 H new ATOM 0 HA LYS A 44 2.993 20.660 -20.987 1.00 21.10 H new ATOM 0 HB2 LYS A 44 0.723 19.131 -20.590 1.00 2.24 H new ATOM 0 HB3 LYS A 44 1.592 18.867 -19.092 1.00 2.24 H new ATOM 0 HG2 LYS A 44 1.183 20.961 -18.342 1.00 1.25 H new ATOM 0 HG3 LYS A 44 1.573 21.695 -19.885 1.00 1.25 H new ATOM 0 HD2 LYS A 44 -0.604 21.640 -20.632 1.00 70.02 H new ATOM 0 HD3 LYS A 44 -0.966 20.133 -19.813 1.00 70.02 H new ATOM 0 HE2 LYS A 44 -2.145 21.453 -18.385 1.00 64.53 H new ATOM 0 HE3 LYS A 44 -0.582 21.755 -17.651 1.00 64.53 H new ATOM 0 HZ1 LYS A 44 -2.099 23.719 -18.384 1.00 5.15 H new ATOM 0 HZ2 LYS A 44 -0.418 23.819 -18.604 1.00 5.15 H new ATOM 0 HZ3 LYS A 44 -1.424 23.437 -19.917 1.00 5.15 H new ATOM 687 N LEU A 45 4.055 19.806 -18.614 1.00 10.01 N ATOM 688 CA LEU A 45 5.101 19.470 -17.654 1.00 15.13 C ATOM 689 C LEU A 45 4.607 19.654 -16.222 1.00 40.33 C ATOM 690 O LEU A 45 4.369 20.778 -15.777 1.00 54.52 O ATOM 691 CB LEU A 45 6.339 20.336 -17.894 1.00 12.43 C ATOM 692 CG LEU A 45 7.359 19.787 -18.892 1.00 32.24 C ATOM 693 CD1 LEU A 45 8.521 20.755 -19.055 1.00 12.11 C ATOM 694 CD2 LEU A 45 7.860 18.420 -18.445 1.00 42.13 C ATOM 0 H LEU A 45 3.427 20.550 -18.310 1.00 10.01 H new ATOM 0 HA LEU A 45 5.365 18.422 -17.795 1.00 15.13 H new ATOM 0 HB2 LEU A 45 6.011 21.315 -18.242 1.00 12.43 H new ATOM 0 HB3 LEU A 45 6.841 20.489 -16.939 1.00 12.43 H new ATOM 0 HG LEU A 45 6.868 19.674 -19.859 1.00 32.24 H new ATOM 0 HD11 LEU A 45 9.237 20.347 -19.769 1.00 12.11 H new ATOM 0 HD12 LEU A 45 8.149 21.712 -19.421 1.00 12.11 H new ATOM 0 HD13 LEU A 45 9.011 20.900 -18.092 1.00 12.11 H new ATOM 0 HD21 LEU A 45 8.585 18.044 -19.167 1.00 42.13 H new ATOM 0 HD22 LEU A 45 8.334 18.508 -17.467 1.00 42.13 H new ATOM 0 HD23 LEU A 45 7.020 17.728 -18.380 1.00 42.13 H new ATOM 706 N TYR A 46 4.457 18.546 -15.507 1.00 21.31 N ATOM 707 CA TYR A 46 3.991 18.585 -14.125 1.00 71.32 C ATOM 708 C TYR A 46 5.082 18.113 -13.169 1.00 62.22 C ATOM 709 O TYR A 46 5.963 17.339 -13.545 1.00 41.30 O ATOM 710 CB TYR A 46 2.743 17.718 -13.962 1.00 24.15 C ATOM 711 CG TYR A 46 1.589 18.144 -14.840 1.00 54.54 C ATOM 712 CD1 TYR A 46 0.707 19.136 -14.430 1.00 51.24 C ATOM 713 CD2 TYR A 46 1.381 17.554 -16.082 1.00 20.14 C ATOM 714 CE1 TYR A 46 -0.348 19.528 -15.231 1.00 11.43 C ATOM 715 CE2 TYR A 46 0.329 17.940 -16.888 1.00 42.05 C ATOM 716 CZ TYR A 46 -0.533 18.927 -16.459 1.00 45.53 C ATOM 717 OH TYR A 46 -1.583 19.315 -17.260 1.00 31.04 O ATOM 0 H TYR A 46 4.651 17.609 -15.860 1.00 21.31 H new ATOM 0 HA TYR A 46 3.742 19.618 -13.881 1.00 71.32 H new ATOM 0 HB2 TYR A 46 2.998 16.683 -14.189 1.00 24.15 H new ATOM 0 HB3 TYR A 46 2.425 17.747 -12.920 1.00 24.15 H new ATOM 0 HD1 TYR A 46 0.848 19.608 -13.469 1.00 51.24 H new ATOM 0 HD2 TYR A 46 2.054 16.781 -16.422 1.00 20.14 H new ATOM 0 HE1 TYR A 46 -1.025 20.301 -14.898 1.00 11.43 H new ATOM 0 HE2 TYR A 46 0.182 17.471 -17.850 1.00 42.05 H new ATOM 0 HH TYR A 46 -1.571 18.795 -18.090 1.00 31.04 H new ATOM 727 N LYS A 47 5.018 18.585 -11.928 1.00 15.32 N ATOM 728 CA LYS A 47 5.997 18.210 -10.915 1.00 62.14 C ATOM 729 C LYS A 47 5.306 17.760 -9.631 1.00 63.25 C ATOM 730 O LYS A 47 4.570 18.527 -9.010 1.00 13.41 O ATOM 731 CB LYS A 47 6.930 19.387 -10.619 1.00 45.11 C ATOM 732 CG LYS A 47 7.951 19.096 -9.533 1.00 4.42 C ATOM 733 CD LYS A 47 9.247 19.854 -9.768 1.00 3.30 C ATOM 734 CE LYS A 47 9.204 21.238 -9.139 1.00 42.43 C ATOM 735 NZ LYS A 47 9.480 21.193 -7.677 1.00 34.21 N ATOM 0 H LYS A 47 4.298 19.228 -11.600 1.00 15.32 H new ATOM 0 HA LYS A 47 6.584 17.377 -11.302 1.00 62.14 H new ATOM 0 HB2 LYS A 47 7.454 19.663 -11.534 1.00 45.11 H new ATOM 0 HB3 LYS A 47 6.332 20.248 -10.322 1.00 45.11 H new ATOM 0 HG2 LYS A 47 7.539 19.371 -8.562 1.00 4.42 H new ATOM 0 HG3 LYS A 47 8.155 18.026 -9.502 1.00 4.42 H new ATOM 0 HD2 LYS A 47 10.081 19.289 -9.351 1.00 3.30 H new ATOM 0 HD3 LYS A 47 9.428 19.945 -10.839 1.00 3.30 H new ATOM 0 HE2 LYS A 47 9.936 21.881 -9.627 1.00 42.43 H new ATOM 0 HE3 LYS A 47 8.224 21.684 -9.310 1.00 42.43 H new ATOM 0 HZ1 LYS A 47 9.441 22.156 -7.287 1.00 34.21 H new ATOM 0 HZ2 LYS A 47 8.766 20.600 -7.207 1.00 34.21 H new ATOM 0 HZ3 LYS A 47 10.425 20.791 -7.514 1.00 34.21 H new ATOM 749 N ALA A 48 5.551 16.515 -9.239 1.00 13.31 N ATOM 750 CA ALA A 48 4.956 15.965 -8.028 1.00 32.14 C ATOM 751 C ALA A 48 5.433 16.718 -6.791 1.00 11.13 C ATOM 752 O ALA A 48 6.617 16.694 -6.454 1.00 71.11 O ATOM 753 CB ALA A 48 5.283 14.484 -7.904 1.00 12.30 C ATOM 0 H ALA A 48 6.158 15.868 -9.743 1.00 13.31 H new ATOM 0 HA ALA A 48 3.875 16.083 -8.099 1.00 32.14 H new ATOM 0 HB1 ALA A 48 4.832 14.087 -6.995 1.00 12.30 H new ATOM 0 HB2 ALA A 48 4.887 13.950 -8.768 1.00 12.30 H new ATOM 0 HB3 ALA A 48 6.364 14.353 -7.860 1.00 12.30 H new ATOM 759 N LYS A 49 4.504 17.387 -6.117 1.00 23.31 N ATOM 760 CA LYS A 49 4.829 18.148 -4.916 1.00 3.42 C ATOM 761 C LYS A 49 5.516 17.264 -3.881 1.00 41.30 C ATOM 762 O LYS A 49 6.539 17.642 -3.308 1.00 13.53 O ATOM 763 CB LYS A 49 3.560 18.762 -4.318 1.00 20.54 C ATOM 764 CG LYS A 49 2.688 19.470 -5.338 1.00 64.01 C ATOM 765 CD LYS A 49 1.903 20.608 -4.707 1.00 24.20 C ATOM 766 CE LYS A 49 1.911 21.848 -5.588 1.00 21.55 C ATOM 767 NZ LYS A 49 1.419 23.050 -4.859 1.00 12.34 N ATOM 0 H LYS A 49 3.519 17.418 -6.382 1.00 23.31 H new ATOM 0 HA LYS A 49 5.515 18.947 -5.197 1.00 3.42 H new ATOM 0 HB2 LYS A 49 2.977 17.976 -3.838 1.00 20.54 H new ATOM 0 HB3 LYS A 49 3.842 19.471 -3.539 1.00 20.54 H new ATOM 0 HG2 LYS A 49 3.311 19.859 -6.143 1.00 64.01 H new ATOM 0 HG3 LYS A 49 1.998 18.755 -5.786 1.00 64.01 H new ATOM 0 HD2 LYS A 49 0.875 20.290 -4.534 1.00 24.20 H new ATOM 0 HD3 LYS A 49 2.330 20.850 -3.734 1.00 24.20 H new ATOM 0 HE2 LYS A 49 2.923 22.031 -5.948 1.00 21.55 H new ATOM 0 HE3 LYS A 49 1.287 21.674 -6.465 1.00 21.55 H new ATOM 0 HZ1 LYS A 49 1.440 23.874 -5.494 1.00 12.34 H new ATOM 0 HZ2 LYS A 49 0.444 22.886 -4.537 1.00 12.34 H new ATOM 0 HZ3 LYS A 49 2.029 23.231 -4.037 1.00 12.34 H new ATOM 781 N TYR A 50 4.949 16.086 -3.646 1.00 52.01 N ATOM 782 CA TYR A 50 5.507 15.148 -2.680 1.00 24.31 C ATOM 783 C TYR A 50 5.314 13.707 -3.142 1.00 45.41 C ATOM 784 O TYR A 50 4.697 13.454 -4.177 1.00 43.01 O ATOM 785 CB TYR A 50 4.856 15.348 -1.310 1.00 20.13 C ATOM 786 CG TYR A 50 3.372 15.629 -1.380 1.00 3.23 C ATOM 787 CD1 TYR A 50 2.512 14.769 -2.053 1.00 31.41 C ATOM 788 CD2 TYR A 50 2.829 16.756 -0.776 1.00 61.54 C ATOM 789 CE1 TYR A 50 1.157 15.023 -2.120 1.00 15.22 C ATOM 790 CE2 TYR A 50 1.474 17.018 -0.838 1.00 32.34 C ATOM 791 CZ TYR A 50 0.642 16.148 -1.510 1.00 55.25 C ATOM 792 OH TYR A 50 -0.708 16.405 -1.576 1.00 32.21 O ATOM 0 H TYR A 50 4.103 15.758 -4.112 1.00 52.01 H new ATOM 0 HA TYR A 50 6.576 15.343 -2.600 1.00 24.31 H new ATOM 0 HB2 TYR A 50 5.020 14.456 -0.705 1.00 20.13 H new ATOM 0 HB3 TYR A 50 5.350 16.175 -0.799 1.00 20.13 H new ATOM 0 HD1 TYR A 50 2.911 13.887 -2.532 1.00 31.41 H new ATOM 0 HD2 TYR A 50 3.478 17.440 -0.249 1.00 61.54 H new ATOM 0 HE1 TYR A 50 0.503 14.344 -2.647 1.00 15.22 H new ATOM 0 HE2 TYR A 50 1.069 17.899 -0.363 1.00 32.34 H new ATOM 0 HH TYR A 50 -0.863 17.367 -1.473 1.00 32.21 H new ATOM 802 N TRP A 51 5.843 12.768 -2.368 1.00 72.45 N ATOM 803 CA TRP A 51 5.729 11.352 -2.697 1.00 71.05 C ATOM 804 C TRP A 51 4.284 10.981 -3.011 1.00 44.51 C ATOM 805 O TRP A 51 3.420 11.010 -2.133 1.00 14.33 O ATOM 806 CB TRP A 51 6.250 10.495 -1.543 1.00 3.05 C ATOM 807 CG TRP A 51 6.954 9.252 -1.996 1.00 2.21 C ATOM 808 CD1 TRP A 51 8.196 9.173 -2.557 1.00 54.15 C ATOM 809 CD2 TRP A 51 6.456 7.911 -1.927 1.00 51.15 C ATOM 810 NE1 TRP A 51 8.500 7.863 -2.843 1.00 71.32 N ATOM 811 CE2 TRP A 51 7.450 7.070 -2.464 1.00 41.40 C ATOM 812 CE3 TRP A 51 5.269 7.339 -1.462 1.00 0.23 C ATOM 813 CZ2 TRP A 51 7.290 5.689 -2.550 1.00 63.42 C ATOM 814 CZ3 TRP A 51 5.111 5.969 -1.548 1.00 63.32 C ATOM 815 CH2 TRP A 51 6.117 5.156 -2.087 1.00 61.20 C ATOM 0 H TRP A 51 6.356 12.961 -1.508 1.00 72.45 H new ATOM 0 HA TRP A 51 6.334 11.161 -3.583 1.00 71.05 H new ATOM 0 HB2 TRP A 51 6.933 11.091 -0.938 1.00 3.05 H new ATOM 0 HB3 TRP A 51 5.414 10.217 -0.901 1.00 3.05 H new ATOM 0 HD1 TRP A 51 8.844 10.015 -2.748 1.00 54.15 H new ATOM 0 HE1 TRP A 51 9.367 7.535 -3.268 1.00 71.32 H new ATOM 0 HE3 TRP A 51 4.489 7.957 -1.043 1.00 0.23 H new ATOM 0 HZ2 TRP A 51 8.064 5.061 -2.967 1.00 63.42 H new ATOM 0 HZ3 TRP A 51 4.196 5.517 -1.194 1.00 63.32 H new ATOM 0 HH2 TRP A 51 5.964 4.088 -2.138 1.00 61.20 H new ATOM 826 N THR A 52 4.025 10.633 -4.268 1.00 62.12 N ATOM 827 CA THR A 52 2.684 10.258 -4.697 1.00 34.10 C ATOM 828 C THR A 52 2.724 9.476 -6.006 1.00 21.02 C ATOM 829 O THR A 52 3.603 9.688 -6.842 1.00 63.43 O ATOM 830 CB THR A 52 1.785 11.496 -4.879 1.00 33.13 C ATOM 831 OG1 THR A 52 1.779 12.276 -3.679 1.00 64.43 O ATOM 832 CG2 THR A 52 0.363 11.085 -5.229 1.00 73.04 C ATOM 0 H THR A 52 4.728 10.603 -5.007 1.00 62.12 H new ATOM 0 HA THR A 52 2.266 9.627 -3.912 1.00 34.10 H new ATOM 0 HB THR A 52 2.186 12.092 -5.698 1.00 33.13 H new ATOM 0 HG1 THR A 52 2.059 11.717 -2.924 1.00 64.43 H new ATOM 0 HG21 THR A 52 -0.253 11.976 -5.353 1.00 73.04 H new ATOM 0 HG22 THR A 52 0.367 10.515 -6.158 1.00 73.04 H new ATOM 0 HG23 THR A 52 -0.046 10.470 -4.428 1.00 73.04 H new ATOM 840 N THR A 53 1.766 8.571 -6.178 1.00 40.30 N ATOM 841 CA THR A 53 1.691 7.758 -7.385 1.00 33.42 C ATOM 842 C THR A 53 0.324 7.877 -8.046 1.00 1.31 C ATOM 843 O THR A 53 -0.667 7.345 -7.546 1.00 75.13 O ATOM 844 CB THR A 53 1.974 6.274 -7.081 1.00 63.31 C ATOM 845 OG1 THR A 53 0.917 5.727 -6.283 1.00 44.33 O ATOM 846 CG2 THR A 53 3.300 6.113 -6.352 1.00 2.42 C ATOM 0 H THR A 53 1.031 8.383 -5.496 1.00 40.30 H new ATOM 0 HA THR A 53 2.454 8.135 -8.066 1.00 33.42 H new ATOM 0 HB THR A 53 2.030 5.737 -8.028 1.00 63.31 H new ATOM 0 HG1 THR A 53 0.053 6.039 -6.625 1.00 44.33 H new ATOM 0 HG21 THR A 53 3.477 5.057 -6.149 1.00 2.42 H new ATOM 0 HG22 THR A 53 4.106 6.503 -6.973 1.00 2.42 H new ATOM 0 HG23 THR A 53 3.267 6.663 -5.412 1.00 2.42 H new ATOM 854 N SER A 54 0.275 8.580 -9.173 1.00 75.44 N ATOM 855 CA SER A 54 -0.973 8.773 -9.902 1.00 2.22 C ATOM 856 C SER A 54 -0.762 9.678 -11.112 1.00 22.42 C ATOM 857 O SER A 54 0.125 10.531 -11.134 1.00 22.42 O ATOM 858 CB SER A 54 -2.037 9.372 -8.981 1.00 10.45 C ATOM 859 OG SER A 54 -2.855 10.295 -9.679 1.00 44.25 O ATOM 0 H SER A 54 1.086 9.026 -9.601 1.00 75.44 H new ATOM 0 HA SER A 54 -1.314 7.800 -10.255 1.00 2.22 H new ATOM 0 HB2 SER A 54 -2.654 8.575 -8.567 1.00 10.45 H new ATOM 0 HB3 SER A 54 -1.555 9.871 -8.140 1.00 10.45 H new ATOM 0 HG SER A 54 -3.528 10.663 -9.069 1.00 44.25 H new ATOM 865 N PRO A 55 -1.598 9.490 -12.143 1.00 2.34 N ATOM 866 CA PRO A 55 -1.525 10.279 -13.376 1.00 22.43 C ATOM 867 C PRO A 55 -1.956 11.726 -13.164 1.00 64.42 C ATOM 868 O PRO A 55 -2.730 12.043 -12.259 1.00 74.41 O ATOM 869 CB PRO A 55 -2.499 9.563 -14.314 1.00 44.11 C ATOM 870 CG PRO A 55 -3.463 8.879 -13.409 1.00 14.53 C ATOM 871 CD PRO A 55 -2.680 8.492 -12.186 1.00 33.12 C ATOM 0 HA PRO A 55 -0.507 10.339 -13.762 1.00 22.43 H new ATOM 0 HB2 PRO A 55 -3.006 10.269 -14.972 1.00 44.11 H new ATOM 0 HB3 PRO A 55 -1.980 8.848 -14.953 1.00 44.11 H new ATOM 0 HG2 PRO A 55 -4.291 9.539 -13.150 1.00 14.53 H new ATOM 0 HG3 PRO A 55 -3.894 8.001 -13.890 1.00 14.53 H new ATOM 0 HD2 PRO A 55 -3.295 8.528 -11.287 1.00 33.12 H new ATOM 0 HD3 PRO A 55 -2.288 7.478 -12.264 1.00 33.12 H new ATOM 879 N PRO A 56 -1.447 12.628 -14.016 1.00 72.32 N ATOM 880 CA PRO A 56 -1.766 14.057 -13.942 1.00 1.20 C ATOM 881 C PRO A 56 -3.208 14.349 -14.343 1.00 22.22 C ATOM 882 O PRO A 56 -3.730 13.765 -15.293 1.00 63.22 O ATOM 883 CB PRO A 56 -0.796 14.690 -14.942 1.00 75.13 C ATOM 884 CG PRO A 56 -0.483 13.600 -15.909 1.00 24.03 C ATOM 885 CD PRO A 56 -0.518 12.322 -15.118 1.00 10.43 C ATOM 0 HA PRO A 56 -1.667 14.445 -12.928 1.00 1.20 H new ATOM 0 HB2 PRO A 56 -1.247 15.546 -15.443 1.00 75.13 H new ATOM 0 HB3 PRO A 56 0.105 15.050 -14.446 1.00 75.13 H new ATOM 0 HG2 PRO A 56 -1.211 13.577 -16.720 1.00 24.03 H new ATOM 0 HG3 PRO A 56 0.496 13.751 -16.364 1.00 24.03 H new ATOM 0 HD2 PRO A 56 -0.872 11.486 -15.721 1.00 10.43 H new ATOM 0 HD3 PRO A 56 0.471 12.052 -14.747 1.00 10.43 H new ATOM 893 N SER A 57 -3.848 15.257 -13.612 1.00 22.42 N ATOM 894 CA SER A 57 -5.232 15.624 -13.888 1.00 54.33 C ATOM 895 C SER A 57 -5.719 16.685 -12.906 1.00 51.33 C ATOM 896 O SER A 57 -5.845 17.859 -13.255 1.00 74.40 O ATOM 897 CB SER A 57 -6.133 14.391 -13.815 1.00 24.13 C ATOM 898 OG SER A 57 -7.491 14.761 -13.649 1.00 42.01 O ATOM 0 H SER A 57 -3.430 15.752 -12.824 1.00 22.42 H new ATOM 0 HA SER A 57 -5.278 16.039 -14.895 1.00 54.33 H new ATOM 0 HB2 SER A 57 -6.022 13.801 -14.725 1.00 24.13 H new ATOM 0 HB3 SER A 57 -5.821 13.757 -12.985 1.00 24.13 H new ATOM 0 HG SER A 57 -8.047 13.955 -13.607 1.00 42.01 H new ATOM 904 N ASP A 58 -5.992 16.263 -11.677 1.00 13.13 N ATOM 905 CA ASP A 58 -6.465 17.175 -10.642 1.00 41.22 C ATOM 906 C ASP A 58 -5.833 16.842 -9.295 1.00 5.14 C ATOM 907 O ASP A 58 -5.986 15.733 -8.783 1.00 1.01 O ATOM 908 CB ASP A 58 -7.990 17.111 -10.534 1.00 72.55 C ATOM 909 CG ASP A 58 -8.510 17.791 -9.283 1.00 33.01 C ATOM 910 OD1 ASP A 58 -7.919 18.810 -8.872 1.00 71.10 O ATOM 911 OD2 ASP A 58 -9.509 17.301 -8.714 1.00 72.24 O ATOM 0 H ASP A 58 -5.894 15.294 -11.373 1.00 13.13 H new ATOM 0 HA ASP A 58 -6.171 18.187 -10.921 1.00 41.22 H new ATOM 0 HB2 ASP A 58 -8.434 17.582 -11.411 1.00 72.55 H new ATOM 0 HB3 ASP A 58 -8.308 16.068 -10.537 1.00 72.55 H new ATOM 916 N ASP A 59 -5.123 17.809 -8.725 1.00 65.12 N ATOM 917 CA ASP A 59 -4.467 17.621 -7.437 1.00 32.03 C ATOM 918 C ASP A 59 -5.145 18.455 -6.354 1.00 14.45 C ATOM 919 O ASP A 59 -4.694 19.543 -6.001 1.00 23.31 O ATOM 920 CB ASP A 59 -2.987 17.994 -7.533 1.00 2.42 C ATOM 921 CG ASP A 59 -2.723 19.043 -8.596 1.00 35.13 C ATOM 922 OD1 ASP A 59 -2.629 18.672 -9.784 1.00 60.35 O ATOM 923 OD2 ASP A 59 -2.610 20.234 -8.238 1.00 53.12 O ATOM 0 H ASP A 59 -4.987 18.733 -9.136 1.00 65.12 H new ATOM 0 HA ASP A 59 -4.551 16.569 -7.166 1.00 32.03 H new ATOM 0 HB2 ASP A 59 -2.645 18.366 -6.567 1.00 2.42 H new ATOM 0 HB3 ASP A 59 -2.404 17.101 -7.755 1.00 2.42 H new ATOM 928 N PRO A 60 -6.257 17.933 -5.814 1.00 61.01 N ATOM 929 CA PRO A 60 -7.021 18.613 -4.765 1.00 2.43 C ATOM 930 C PRO A 60 -6.276 18.649 -3.435 1.00 53.03 C ATOM 931 O PRO A 60 -6.655 19.380 -2.519 1.00 14.42 O ATOM 932 CB PRO A 60 -8.290 17.764 -4.644 1.00 23.31 C ATOM 933 CG PRO A 60 -7.887 16.411 -5.119 1.00 12.52 C ATOM 934 CD PRO A 60 -6.853 16.638 -6.187 1.00 43.15 C ATOM 0 HA PRO A 60 -7.212 19.657 -5.012 1.00 2.43 H new ATOM 0 HB2 PRO A 60 -8.648 17.732 -3.615 1.00 23.31 H new ATOM 0 HB3 PRO A 60 -9.099 18.172 -5.250 1.00 23.31 H new ATOM 0 HG2 PRO A 60 -7.480 15.816 -4.302 1.00 12.52 H new ATOM 0 HG3 PRO A 60 -8.743 15.865 -5.515 1.00 12.52 H new ATOM 0 HD2 PRO A 60 -6.108 15.842 -6.201 1.00 43.15 H new ATOM 0 HD3 PRO A 60 -7.301 16.673 -7.180 1.00 43.15 H new ATOM 942 N TYR A 61 -5.214 17.858 -3.337 1.00 71.43 N ATOM 943 CA TYR A 61 -4.416 17.798 -2.118 1.00 62.31 C ATOM 944 C TYR A 61 -3.019 18.365 -2.353 1.00 13.11 C ATOM 945 O TYR A 61 -2.222 18.490 -1.424 1.00 1.13 O ATOM 946 CB TYR A 61 -4.316 16.356 -1.619 1.00 22.13 C ATOM 947 CG TYR A 61 -4.557 15.324 -2.696 1.00 13.52 C ATOM 948 CD1 TYR A 61 -3.649 15.145 -3.732 1.00 22.43 C ATOM 949 CD2 TYR A 61 -5.695 14.526 -2.679 1.00 1.11 C ATOM 950 CE1 TYR A 61 -3.866 14.204 -4.720 1.00 5.14 C ATOM 951 CE2 TYR A 61 -5.920 13.581 -3.661 1.00 15.11 C ATOM 952 CZ TYR A 61 -5.003 13.424 -4.679 1.00 4.40 C ATOM 953 OH TYR A 61 -5.223 12.484 -5.660 1.00 64.33 O ATOM 0 H TYR A 61 -4.885 17.249 -4.087 1.00 71.43 H new ATOM 0 HA TYR A 61 -4.912 18.404 -1.360 1.00 62.31 H new ATOM 0 HB2 TYR A 61 -3.327 16.197 -1.190 1.00 22.13 H new ATOM 0 HB3 TYR A 61 -5.039 16.207 -0.817 1.00 22.13 H new ATOM 0 HD1 TYR A 61 -2.757 15.753 -3.766 1.00 22.43 H new ATOM 0 HD2 TYR A 61 -6.416 14.647 -1.884 1.00 1.11 H new ATOM 0 HE1 TYR A 61 -3.150 14.080 -5.519 1.00 5.14 H new ATOM 0 HE2 TYR A 61 -6.809 12.969 -3.632 1.00 15.11 H new ATOM 0 HH TYR A 61 -6.068 12.019 -5.484 1.00 64.33 H new ATOM 963 N GLY A 62 -2.729 18.706 -3.605 1.00 12.32 N ATOM 964 CA GLY A 62 -1.429 19.256 -3.942 1.00 71.14 C ATOM 965 C GLY A 62 -0.390 18.179 -4.188 1.00 44.14 C ATOM 966 O GLY A 62 0.704 18.223 -3.628 1.00 63.33 O ATOM 0 H GLY A 62 -3.371 18.611 -4.392 1.00 12.32 H new ATOM 0 HA2 GLY A 62 -1.521 19.878 -4.832 1.00 71.14 H new ATOM 0 HA3 GLY A 62 -1.091 19.904 -3.133 1.00 71.14 H new ATOM 970 N SER A 63 -0.734 17.208 -5.028 1.00 43.44 N ATOM 971 CA SER A 63 0.174 16.112 -5.343 1.00 61.34 C ATOM 972 C SER A 63 0.974 16.416 -6.606 1.00 74.23 C ATOM 973 O SER A 63 1.982 15.767 -6.887 1.00 2.21 O ATOM 974 CB SER A 63 -0.608 14.809 -5.522 1.00 70.33 C ATOM 975 OG SER A 63 -1.349 14.820 -6.729 1.00 44.32 O ATOM 0 H SER A 63 -1.635 17.158 -5.503 1.00 43.44 H new ATOM 0 HA SER A 63 0.870 15.998 -4.511 1.00 61.34 H new ATOM 0 HB2 SER A 63 0.081 13.965 -5.523 1.00 70.33 H new ATOM 0 HB3 SER A 63 -1.284 14.668 -4.678 1.00 70.33 H new ATOM 0 HG SER A 63 -0.756 14.604 -7.479 1.00 44.32 H new ATOM 981 N TRP A 64 0.518 17.406 -7.364 1.00 50.14 N ATOM 982 CA TRP A 64 1.190 17.797 -8.598 1.00 42.31 C ATOM 983 C TRP A 64 1.236 19.315 -8.736 1.00 5.13 C ATOM 984 O TRP A 64 0.424 20.025 -8.145 1.00 22.23 O ATOM 985 CB TRP A 64 0.480 17.184 -9.807 1.00 25.45 C ATOM 986 CG TRP A 64 0.880 15.765 -10.075 1.00 23.50 C ATOM 987 CD1 TRP A 64 0.153 14.642 -9.801 1.00 65.34 C ATOM 988 CD2 TRP A 64 2.106 15.318 -10.665 1.00 51.51 C ATOM 989 NE1 TRP A 64 0.852 13.524 -10.188 1.00 11.25 N ATOM 990 CE2 TRP A 64 2.052 13.912 -10.722 1.00 13.11 C ATOM 991 CE3 TRP A 64 3.241 15.968 -11.156 1.00 4.10 C ATOM 992 CZ2 TRP A 64 3.091 13.148 -11.247 1.00 33.25 C ATOM 993 CZ3 TRP A 64 4.272 15.209 -11.676 1.00 44.41 C ATOM 994 CH2 TRP A 64 4.191 13.811 -11.719 1.00 3.23 C ATOM 0 H TRP A 64 -0.315 17.953 -7.146 1.00 50.14 H new ATOM 0 HA TRP A 64 2.213 17.423 -8.559 1.00 42.31 H new ATOM 0 HB2 TRP A 64 -0.597 17.226 -9.646 1.00 25.45 H new ATOM 0 HB3 TRP A 64 0.694 17.787 -10.689 1.00 25.45 H new ATOM 0 HD1 TRP A 64 -0.827 14.634 -9.347 1.00 65.34 H new ATOM 0 HE1 TRP A 64 0.529 12.561 -10.093 1.00 11.25 H new ATOM 0 HE3 TRP A 64 3.311 17.045 -11.130 1.00 4.10 H new ATOM 0 HZ2 TRP A 64 3.031 12.070 -11.280 1.00 33.25 H new ATOM 0 HZ3 TRP A 64 5.155 15.702 -12.056 1.00 44.41 H new ATOM 0 HH2 TRP A 64 5.013 13.246 -12.133 1.00 3.23 H new ATOM 1005 N GLU A 65 2.190 19.805 -9.520 1.00 74.32 N ATOM 1006 CA GLU A 65 2.342 21.240 -9.734 1.00 2.40 C ATOM 1007 C GLU A 65 2.775 21.533 -11.167 1.00 52.44 C ATOM 1008 O GLU A 65 3.864 21.143 -11.591 1.00 24.54 O ATOM 1009 CB GLU A 65 3.361 21.820 -8.752 1.00 2.51 C ATOM 1010 CG GLU A 65 3.118 23.282 -8.416 1.00 60.43 C ATOM 1011 CD GLU A 65 3.650 24.221 -9.482 1.00 1.12 C ATOM 1012 OE1 GLU A 65 4.850 24.564 -9.427 1.00 10.44 O ATOM 1013 OE2 GLU A 65 2.865 24.614 -10.371 1.00 2.24 O ATOM 0 H GLU A 65 2.870 19.230 -10.018 1.00 74.32 H new ATOM 0 HA GLU A 65 1.375 21.712 -9.562 1.00 2.40 H new ATOM 0 HB2 GLU A 65 3.340 21.236 -7.832 1.00 2.51 H new ATOM 0 HB3 GLU A 65 4.361 21.714 -9.174 1.00 2.51 H new ATOM 0 HG2 GLU A 65 2.048 23.449 -8.291 1.00 60.43 H new ATOM 0 HG3 GLU A 65 3.591 23.515 -7.462 1.00 60.43 H new ATOM 1020 N TYR A 66 1.916 22.223 -11.910 1.00 72.44 N ATOM 1021 CA TYR A 66 2.208 22.566 -13.296 1.00 42.11 C ATOM 1022 C TYR A 66 3.243 23.685 -13.374 1.00 54.22 C ATOM 1023 O TYR A 66 2.972 24.826 -12.997 1.00 20.31 O ATOM 1024 CB TYR A 66 0.929 22.989 -14.020 1.00 65.03 C ATOM 1025 CG TYR A 66 1.181 23.755 -15.299 1.00 71.14 C ATOM 1026 CD1 TYR A 66 1.358 23.090 -16.506 1.00 3.21 C ATOM 1027 CD2 TYR A 66 1.242 25.144 -15.300 1.00 75.22 C ATOM 1028 CE1 TYR A 66 1.589 23.786 -17.677 1.00 74.11 C ATOM 1029 CE2 TYR A 66 1.473 25.846 -16.467 1.00 43.50 C ATOM 1030 CZ TYR A 66 1.645 25.163 -17.652 1.00 54.24 C ATOM 1031 OH TYR A 66 1.876 25.860 -18.816 1.00 51.31 O ATOM 0 H TYR A 66 1.012 22.555 -11.575 1.00 72.44 H new ATOM 0 HA TYR A 66 2.618 21.681 -13.783 1.00 42.11 H new ATOM 0 HB2 TYR A 66 0.340 22.101 -14.249 1.00 65.03 H new ATOM 0 HB3 TYR A 66 0.329 23.605 -13.350 1.00 65.03 H new ATOM 0 HD1 TYR A 66 1.314 22.011 -16.529 1.00 3.21 H new ATOM 0 HD2 TYR A 66 1.107 25.683 -14.374 1.00 75.22 H new ATOM 0 HE1 TYR A 66 1.725 23.254 -18.607 1.00 74.11 H new ATOM 0 HE2 TYR A 66 1.519 26.925 -16.451 1.00 43.50 H new ATOM 0 HH TYR A 66 1.531 25.349 -19.577 1.00 51.31 H new ATOM 1041 N LEU A 67 4.431 23.350 -13.866 1.00 11.11 N ATOM 1042 CA LEU A 67 5.508 24.325 -13.995 1.00 10.11 C ATOM 1043 C LEU A 67 5.473 24.997 -15.364 1.00 32.32 C ATOM 1044 O LEU A 67 5.835 26.165 -15.502 1.00 52.41 O ATOM 1045 CB LEU A 67 6.863 23.648 -13.781 1.00 64.42 C ATOM 1046 CG LEU A 67 6.968 22.725 -12.567 1.00 32.04 C ATOM 1047 CD1 LEU A 67 8.212 21.857 -12.661 1.00 73.34 C ATOM 1048 CD2 LEU A 67 6.977 23.535 -11.279 1.00 64.44 C ATOM 0 H LEU A 67 4.672 22.411 -14.182 1.00 11.11 H new ATOM 0 HA LEU A 67 5.366 25.090 -13.232 1.00 10.11 H new ATOM 0 HB2 LEU A 67 7.103 23.070 -14.673 1.00 64.42 H new ATOM 0 HB3 LEU A 67 7.624 24.423 -13.690 1.00 64.42 H new ATOM 0 HG LEU A 67 6.095 22.072 -12.556 1.00 32.04 H new ATOM 0 HD11 LEU A 67 8.269 21.207 -11.788 1.00 73.34 H new ATOM 0 HD12 LEU A 67 8.164 21.248 -13.564 1.00 73.34 H new ATOM 0 HD13 LEU A 67 9.097 22.492 -12.699 1.00 73.34 H new ATOM 0 HD21 LEU A 67 7.052 22.861 -10.426 1.00 64.44 H new ATOM 0 HD22 LEU A 67 7.830 24.213 -11.282 1.00 64.44 H new ATOM 0 HD23 LEU A 67 6.055 24.112 -11.205 1.00 64.44 H new ATOM 1060 N GLY A 68 5.034 24.251 -16.373 1.00 44.15 N ATOM 1061 CA GLY A 68 4.959 24.792 -17.717 1.00 44.21 C ATOM 1062 C GLY A 68 4.613 23.736 -18.749 1.00 63.35 C ATOM 1063 O GLY A 68 4.155 22.649 -18.402 1.00 14.42 O ATOM 0 H GLY A 68 4.729 23.282 -16.283 1.00 44.15 H new ATOM 0 HA2 GLY A 68 4.209 25.583 -17.746 1.00 44.21 H new ATOM 0 HA3 GLY A 68 5.914 25.249 -17.975 1.00 44.21 H new ATOM 1067 N GLU A 69 4.831 24.060 -20.020 1.00 15.12 N ATOM 1068 CA GLU A 69 4.537 23.131 -21.104 1.00 74.22 C ATOM 1069 C GLU A 69 5.823 22.552 -21.689 1.00 5.40 C ATOM 1070 O GLU A 69 6.886 23.163 -21.601 1.00 73.31 O ATOM 1071 CB GLU A 69 3.735 23.832 -22.203 1.00 22.10 C ATOM 1072 CG GLU A 69 2.409 23.157 -22.514 1.00 74.21 C ATOM 1073 CD GLU A 69 1.217 23.983 -22.072 1.00 13.33 C ATOM 1074 OE1 GLU A 69 1.368 24.783 -21.125 1.00 74.32 O ATOM 1075 OE2 GLU A 69 0.133 23.829 -22.672 1.00 33.34 O ATOM 0 H GLU A 69 5.210 24.957 -20.323 1.00 15.12 H new ATOM 0 HA GLU A 69 3.943 22.313 -20.696 1.00 74.22 H new ATOM 0 HB2 GLU A 69 3.547 24.863 -21.902 1.00 22.10 H new ATOM 0 HB3 GLU A 69 4.336 23.870 -23.112 1.00 22.10 H new ATOM 0 HG2 GLU A 69 2.342 22.973 -23.586 1.00 74.21 H new ATOM 0 HG3 GLU A 69 2.376 22.185 -22.021 1.00 74.21 H new ATOM 1082 N ALA A 70 5.714 21.369 -22.285 1.00 62.42 N ATOM 1083 CA ALA A 70 6.867 20.708 -22.884 1.00 14.42 C ATOM 1084 C ALA A 70 7.606 21.646 -23.832 1.00 40.21 C ATOM 1085 O ALA A 70 8.822 21.812 -23.732 1.00 4.53 O ATOM 1086 CB ALA A 70 6.429 19.449 -23.619 1.00 31.11 C ATOM 0 H ALA A 70 4.840 20.849 -22.366 1.00 62.42 H new ATOM 0 HA ALA A 70 7.552 20.429 -22.084 1.00 14.42 H new ATOM 0 HB1 ALA A 70 7.299 18.965 -24.062 1.00 31.11 H new ATOM 0 HB2 ALA A 70 5.951 18.765 -22.917 1.00 31.11 H new ATOM 0 HB3 ALA A 70 5.722 19.714 -24.405 1.00 31.11 H new