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 Set 1.1: A 52 THR OG1 : rot -29:sc= 0.254 USER MOD Set 1.2: A 63 SER OG : rot 8:sc= -1.58! USER MOD Single : A 27 TYR OH : rot 180:sc= -0.758 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 131:sc= 2.13 USER MOD Single : A 34 ASN : amide:sc= -0.71 K(o=-0.71,f=-1.7!) 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 X(o=0,f=0.37) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 36:sc= -0.683 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= -0.104 (180deg=-0.104) 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 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= -0.465 USER MOD Single : A 57 SER OG : rot 180:sc= -0.0262 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 408 N TYR A 27 4.487 11.256 -19.066 1.00 34.05 N ATOM 409 CA TYR A 27 3.951 10.577 -17.891 1.00 14.01 C ATOM 410 C TYR A 27 3.831 9.076 -18.137 1.00 71.30 C ATOM 411 O TYR A 27 3.149 8.641 -19.064 1.00 4.41 O ATOM 412 CB TYR A 27 2.585 11.156 -17.521 1.00 32.15 C ATOM 413 CG TYR A 27 1.539 10.102 -17.233 1.00 70.41 C ATOM 414 CD1 TYR A 27 1.568 9.371 -16.051 1.00 35.10 C ATOM 415 CD2 TYR A 27 0.521 9.838 -18.141 1.00 71.51 C ATOM 416 CE1 TYR A 27 0.615 8.407 -15.785 1.00 61.01 C ATOM 417 CE2 TYR A 27 -0.437 8.878 -17.882 1.00 13.02 C ATOM 418 CZ TYR A 27 -0.385 8.164 -16.703 1.00 72.20 C ATOM 419 OH TYR A 27 -1.337 7.206 -16.440 1.00 32.05 O ATOM 0 HA TYR A 27 4.642 10.737 -17.063 1.00 14.01 H new ATOM 0 HB2 TYR A 27 2.696 11.795 -16.645 1.00 32.15 H new ATOM 0 HB3 TYR A 27 2.235 11.790 -18.336 1.00 32.15 H new ATOM 0 HD1 TYR A 27 2.348 9.560 -15.329 1.00 35.10 H new ATOM 0 HD2 TYR A 27 0.478 10.394 -19.066 1.00 71.51 H new ATOM 0 HE1 TYR A 27 0.653 7.846 -14.863 1.00 61.01 H new ATOM 0 HE2 TYR A 27 -1.222 8.687 -18.598 1.00 13.02 H new ATOM 0 HH TYR A 27 -1.970 7.160 -17.187 1.00 32.05 H new ATOM 429 N GLU A 28 4.499 8.290 -17.298 1.00 41.13 N ATOM 430 CA GLU A 28 4.468 6.838 -17.424 1.00 34.03 C ATOM 431 C GLU A 28 3.896 6.195 -16.163 1.00 71.12 C ATOM 432 O GLU A 28 4.533 6.161 -15.110 1.00 41.13 O ATOM 433 CB GLU A 28 5.873 6.297 -17.694 1.00 33.33 C ATOM 434 CG GLU A 28 6.018 5.629 -19.052 1.00 63.31 C ATOM 435 CD GLU A 28 7.422 5.115 -19.301 1.00 52.12 C ATOM 436 OE1 GLU A 28 8.148 4.869 -18.315 1.00 73.05 O ATOM 437 OE2 GLU A 28 7.796 4.958 -20.483 1.00 13.11 O ATOM 0 H GLU A 28 5.068 8.634 -16.524 1.00 41.13 H new ATOM 0 HA GLU A 28 3.822 6.585 -18.265 1.00 34.03 H new ATOM 0 HB2 GLU A 28 6.588 7.116 -17.623 1.00 33.33 H new ATOM 0 HB3 GLU A 28 6.133 5.579 -16.916 1.00 33.33 H new ATOM 0 HG2 GLU A 28 5.314 4.800 -19.122 1.00 63.31 H new ATOM 0 HG3 GLU A 28 5.752 6.341 -19.833 1.00 63.31 H new ATOM 444 N PRO A 29 2.666 5.672 -16.272 1.00 13.01 N ATOM 445 CA PRO A 29 1.981 5.021 -15.151 1.00 21.00 C ATOM 446 C PRO A 29 2.620 3.688 -14.777 1.00 70.54 C ATOM 447 O PRO A 29 2.834 2.829 -15.632 1.00 24.23 O ATOM 448 CB PRO A 29 0.562 4.803 -15.682 1.00 23.14 C ATOM 449 CG PRO A 29 0.715 4.747 -17.163 1.00 34.32 C ATOM 450 CD PRO A 29 1.849 5.677 -17.497 1.00 53.01 C ATOM 0 HA PRO A 29 2.024 5.622 -14.242 1.00 21.00 H new ATOM 0 HB2 PRO A 29 0.132 3.880 -15.293 1.00 23.14 H new ATOM 0 HB3 PRO A 29 -0.101 5.615 -15.383 1.00 23.14 H new ATOM 0 HG2 PRO A 29 0.932 3.732 -17.495 1.00 34.32 H new ATOM 0 HG3 PRO A 29 -0.203 5.056 -17.662 1.00 34.32 H new ATOM 0 HD2 PRO A 29 2.416 5.326 -18.359 1.00 53.01 H new ATOM 0 HD3 PRO A 29 1.490 6.678 -17.737 1.00 53.01 H new ATOM 458 N GLY A 30 2.924 3.523 -13.493 1.00 32.25 N ATOM 459 CA GLY A 30 3.536 2.291 -13.028 1.00 10.00 C ATOM 460 C GLY A 30 5.003 2.464 -12.691 1.00 71.24 C ATOM 461 O GLY A 30 5.765 1.497 -12.682 1.00 31.24 O ATOM 0 H GLY A 30 2.758 4.220 -12.767 1.00 32.25 H new ATOM 0 HA2 GLY A 30 3.003 1.935 -12.146 1.00 10.00 H new ATOM 0 HA3 GLY A 30 3.431 1.524 -13.796 1.00 10.00 H new ATOM 465 N LYS A 31 5.403 3.701 -12.413 1.00 11.41 N ATOM 466 CA LYS A 31 6.789 4.000 -12.073 1.00 55.14 C ATOM 467 C LYS A 31 6.865 5.052 -10.973 1.00 12.12 C ATOM 468 O LYS A 31 6.419 6.185 -11.153 1.00 53.23 O ATOM 469 CB LYS A 31 7.546 4.486 -13.312 1.00 31.54 C ATOM 470 CG LYS A 31 8.750 3.630 -13.665 1.00 20.15 C ATOM 471 CD LYS A 31 9.946 4.481 -14.052 1.00 45.04 C ATOM 472 CE LYS A 31 10.607 3.970 -15.323 1.00 10.41 C ATOM 473 NZ LYS A 31 11.629 2.926 -15.036 1.00 44.15 N ATOM 0 H LYS A 31 4.786 4.513 -12.417 1.00 11.41 H new ATOM 0 HA LYS A 31 7.253 3.084 -11.707 1.00 55.14 H new ATOM 0 HB2 LYS A 31 6.863 4.504 -14.161 1.00 31.54 H new ATOM 0 HB3 LYS A 31 7.876 5.512 -13.146 1.00 31.54 H new ATOM 0 HG2 LYS A 31 9.011 3.000 -12.815 1.00 20.15 H new ATOM 0 HG3 LYS A 31 8.495 2.964 -14.489 1.00 20.15 H new ATOM 0 HD2 LYS A 31 9.628 5.513 -14.196 1.00 45.04 H new ATOM 0 HD3 LYS A 31 10.672 4.482 -13.239 1.00 45.04 H new ATOM 0 HE2 LYS A 31 9.847 3.561 -15.988 1.00 10.41 H new ATOM 0 HE3 LYS A 31 11.076 4.802 -15.848 1.00 10.41 H new ATOM 0 HZ1 LYS A 31 12.056 2.604 -15.928 1.00 44.15 H new ATOM 0 HZ2 LYS A 31 12.368 3.323 -14.422 1.00 44.15 H new ATOM 0 HZ3 LYS A 31 11.178 2.120 -14.558 1.00 44.15 H new ATOM 487 N GLU A 32 7.433 4.670 -9.833 1.00 43.02 N ATOM 488 CA GLU A 32 7.567 5.583 -8.703 1.00 34.00 C ATOM 489 C GLU A 32 8.142 6.923 -9.153 1.00 4.32 C ATOM 490 O GLU A 32 9.104 6.973 -9.920 1.00 24.34 O ATOM 491 CB GLU A 32 8.461 4.967 -7.625 1.00 41.41 C ATOM 492 CG GLU A 32 7.693 4.453 -6.419 1.00 53.00 C ATOM 493 CD GLU A 32 7.664 2.938 -6.348 1.00 25.23 C ATOM 494 OE1 GLU A 32 8.728 2.336 -6.095 1.00 72.34 O ATOM 495 OE2 GLU A 32 6.577 2.356 -6.546 1.00 14.12 O ATOM 0 H GLU A 32 7.807 3.736 -9.668 1.00 43.02 H new ATOM 0 HA GLU A 32 6.574 5.755 -8.286 1.00 34.00 H new ATOM 0 HB2 GLU A 32 9.028 4.145 -8.061 1.00 41.41 H new ATOM 0 HB3 GLU A 32 9.184 5.713 -7.294 1.00 41.41 H new ATOM 0 HG2 GLU A 32 8.146 4.847 -5.509 1.00 53.00 H new ATOM 0 HG3 GLU A 32 6.671 4.831 -6.456 1.00 53.00 H new ATOM 502 N TYR A 33 7.545 8.007 -8.669 1.00 53.14 N ATOM 503 CA TYR A 33 7.995 9.349 -9.023 1.00 72.11 C ATOM 504 C TYR A 33 8.387 10.137 -7.776 1.00 53.33 C ATOM 505 O TYR A 33 7.531 10.557 -7.000 1.00 64.44 O ATOM 506 CB TYR A 33 6.899 10.093 -9.786 1.00 53.32 C ATOM 507 CG TYR A 33 6.695 9.588 -11.197 1.00 1.13 C ATOM 508 CD1 TYR A 33 7.659 9.792 -12.176 1.00 72.20 C ATOM 509 CD2 TYR A 33 5.536 8.907 -11.551 1.00 50.43 C ATOM 510 CE1 TYR A 33 7.477 9.333 -13.466 1.00 52.22 C ATOM 511 CE2 TYR A 33 5.346 8.443 -12.839 1.00 65.31 C ATOM 512 CZ TYR A 33 6.319 8.659 -13.792 1.00 44.12 C ATOM 513 OH TYR A 33 6.132 8.200 -15.076 1.00 74.20 O ATOM 0 H TYR A 33 6.749 7.983 -8.031 1.00 53.14 H new ATOM 0 HA TYR A 33 8.872 9.254 -9.663 1.00 72.11 H new ATOM 0 HB2 TYR A 33 5.961 10.004 -9.238 1.00 53.32 H new ATOM 0 HB3 TYR A 33 7.148 11.154 -9.821 1.00 53.32 H new ATOM 0 HD1 TYR A 33 8.567 10.319 -11.924 1.00 72.20 H new ATOM 0 HD2 TYR A 33 4.771 8.738 -10.807 1.00 50.43 H new ATOM 0 HE1 TYR A 33 8.237 9.501 -14.215 1.00 52.22 H new ATOM 0 HE2 TYR A 33 4.441 7.914 -13.098 1.00 65.31 H new ATOM 0 HH TYR A 33 5.853 7.261 -15.050 1.00 74.20 H new ATOM 523 N ASN A 34 9.689 10.334 -7.595 1.00 34.32 N ATOM 524 CA ASN A 34 10.197 11.072 -6.444 1.00 0.41 C ATOM 525 C ASN A 34 10.053 12.576 -6.656 1.00 70.54 C ATOM 526 O ASN A 34 9.692 13.028 -7.743 1.00 33.43 O ATOM 527 CB ASN A 34 11.663 10.719 -6.191 1.00 72.35 C ATOM 528 CG ASN A 34 11.944 9.241 -6.386 1.00 63.34 C ATOM 529 OD1 ASN A 34 11.948 8.467 -5.429 1.00 3.02 O ATOM 530 ND2 ASN A 34 12.181 8.843 -7.631 1.00 24.32 N ATOM 0 H ASN A 34 10.411 9.993 -8.230 1.00 34.32 H new ATOM 0 HA ASN A 34 9.607 10.788 -5.573 1.00 0.41 H new ATOM 0 HB2 ASN A 34 12.295 11.298 -6.865 1.00 72.35 H new ATOM 0 HB3 ASN A 34 11.933 11.006 -5.175 1.00 72.35 H new ATOM 0 HD21 ASN A 34 12.376 7.861 -7.824 1.00 24.32 H new ATOM 0 HD22 ASN A 34 12.168 9.520 -8.394 1.00 24.32 H new ATOM 537 N GLN A 35 10.340 13.346 -5.611 1.00 71.42 N ATOM 538 CA GLN A 35 10.243 14.799 -5.683 1.00 53.30 C ATOM 539 C GLN A 35 11.217 15.359 -6.716 1.00 31.35 C ATOM 540 O GLN A 35 12.374 14.947 -6.779 1.00 72.41 O ATOM 541 CB GLN A 35 10.522 15.419 -4.313 1.00 41.51 C ATOM 542 CG GLN A 35 11.999 15.462 -3.954 1.00 3.33 C ATOM 543 CD GLN A 35 12.250 16.089 -2.596 1.00 73.14 C ATOM 544 OE1 GLN A 35 12.712 17.227 -2.501 1.00 13.42 O ATOM 545 NE2 GLN A 35 11.948 15.348 -1.536 1.00 11.21 N ATOM 0 H GLN A 35 10.641 12.988 -4.705 1.00 71.42 H new ATOM 0 HA GLN A 35 9.229 15.055 -5.990 1.00 53.30 H new ATOM 0 HB2 GLN A 35 10.122 16.433 -4.294 1.00 41.51 H new ATOM 0 HB3 GLN A 35 9.988 14.852 -3.551 1.00 41.51 H new ATOM 0 HG2 GLN A 35 12.401 14.449 -3.962 1.00 3.33 H new ATOM 0 HG3 GLN A 35 12.538 16.025 -4.716 1.00 3.33 H new ATOM 0 HE21 GLN A 35 11.567 14.410 -1.661 1.00 11.21 H new ATOM 0 HE22 GLN A 35 12.097 15.717 -0.597 1.00 11.21 H new ATOM 554 N GLY A 36 10.740 16.300 -7.523 1.00 3.41 N ATOM 555 CA GLY A 36 11.581 16.901 -8.542 1.00 20.44 C ATOM 556 C GLY A 36 11.371 16.279 -9.908 1.00 64.02 C ATOM 557 O GLY A 36 11.595 16.925 -10.932 1.00 30.22 O ATOM 0 H GLY A 36 9.785 16.658 -7.490 1.00 3.41 H new ATOM 0 HA2 GLY A 36 11.373 17.970 -8.597 1.00 20.44 H new ATOM 0 HA3 GLY A 36 12.627 16.795 -8.255 1.00 20.44 H new ATOM 561 N ASP A 37 10.939 15.023 -9.925 1.00 61.45 N ATOM 562 CA ASP A 37 10.699 14.314 -11.175 1.00 54.13 C ATOM 563 C ASP A 37 9.746 15.098 -12.071 1.00 2.11 C ATOM 564 O ASP A 37 8.687 15.543 -11.627 1.00 44.02 O ATOM 565 CB ASP A 37 10.128 12.922 -10.896 1.00 73.35 C ATOM 566 CG ASP A 37 11.167 11.972 -10.336 1.00 21.12 C ATOM 567 OD1 ASP A 37 11.713 12.261 -9.250 1.00 11.33 O ATOM 568 OD2 ASP A 37 11.436 10.938 -10.983 1.00 3.34 O ATOM 0 H ASP A 37 10.748 14.475 -9.086 1.00 61.45 H new ATOM 0 HA ASP A 37 11.652 14.210 -11.693 1.00 54.13 H new ATOM 0 HB2 ASP A 37 9.300 13.006 -10.192 1.00 73.35 H new ATOM 0 HB3 ASP A 37 9.721 12.508 -11.818 1.00 73.35 H new ATOM 573 N ILE A 38 10.129 15.264 -13.332 1.00 41.34 N ATOM 574 CA ILE A 38 9.308 15.995 -14.290 1.00 24.53 C ATOM 575 C ILE A 38 8.960 15.125 -15.493 1.00 43.22 C ATOM 576 O ILE A 38 9.819 14.440 -16.047 1.00 21.44 O ATOM 577 CB ILE A 38 10.017 17.272 -14.781 1.00 14.45 C ATOM 578 CG1 ILE A 38 10.338 18.190 -13.600 1.00 1.14 C ATOM 579 CG2 ILE A 38 9.155 17.996 -15.804 1.00 3.11 C ATOM 580 CD1 ILE A 38 11.819 18.426 -13.403 1.00 43.32 C ATOM 0 H ILE A 38 11.003 14.902 -13.715 1.00 41.34 H new ATOM 0 HA ILE A 38 8.392 16.275 -13.771 1.00 24.53 H new ATOM 0 HB ILE A 38 10.954 16.988 -15.260 1.00 14.45 H new ATOM 0 HG12 ILE A 38 9.842 19.149 -13.751 1.00 1.14 H new ATOM 0 HG13 ILE A 38 9.923 17.756 -12.690 1.00 1.14 H new ATOM 0 HG21 ILE A 38 9.669 18.896 -16.141 1.00 3.11 H new ATOM 0 HG22 ILE A 38 8.974 17.341 -16.656 1.00 3.11 H new ATOM 0 HG23 ILE A 38 8.204 18.271 -15.349 1.00 3.11 H new ATOM 0 HD11 ILE A 38 11.972 19.085 -12.549 1.00 43.32 H new ATOM 0 HD12 ILE A 38 12.318 17.474 -13.221 1.00 43.32 H new ATOM 0 HD13 ILE A 38 12.236 18.889 -14.298 1.00 43.32 H new ATOM 592 N VAL A 39 7.693 15.159 -15.894 1.00 1.12 N ATOM 593 CA VAL A 39 7.231 14.376 -17.034 1.00 24.22 C ATOM 594 C VAL A 39 6.244 15.171 -17.881 1.00 54.44 C ATOM 595 O VAL A 39 5.509 16.015 -17.369 1.00 14.20 O ATOM 596 CB VAL A 39 6.562 13.066 -16.579 1.00 54.44 C ATOM 597 CG1 VAL A 39 7.470 12.305 -15.625 1.00 2.21 C ATOM 598 CG2 VAL A 39 5.214 13.351 -15.934 1.00 72.33 C ATOM 0 H VAL A 39 6.968 15.720 -15.446 1.00 1.12 H new ATOM 0 HA VAL A 39 8.110 14.137 -17.633 1.00 24.22 H new ATOM 0 HB VAL A 39 6.393 12.442 -17.456 1.00 54.44 H new ATOM 0 HG11 VAL A 39 6.980 11.382 -15.314 1.00 2.21 H new ATOM 0 HG12 VAL A 39 8.408 12.067 -16.127 1.00 2.21 H new ATOM 0 HG13 VAL A 39 7.674 12.920 -14.749 1.00 2.21 H new ATOM 0 HG21 VAL A 39 4.756 12.413 -15.619 1.00 72.33 H new ATOM 0 HG22 VAL A 39 5.355 13.996 -15.067 1.00 72.33 H new ATOM 0 HG23 VAL A 39 4.564 13.848 -16.654 1.00 72.33 H new ATOM 608 N GLU A 40 6.232 14.894 -19.182 1.00 50.04 N ATOM 609 CA GLU A 40 5.336 15.583 -20.101 1.00 42.42 C ATOM 610 C GLU A 40 3.973 14.897 -20.150 1.00 60.11 C ATOM 611 O GLU A 40 3.885 13.669 -20.139 1.00 3.44 O ATOM 612 CB GLU A 40 5.944 15.631 -21.505 1.00 71.50 C ATOM 613 CG GLU A 40 4.991 16.154 -22.565 1.00 21.12 C ATOM 614 CD GLU A 40 5.685 16.446 -23.881 1.00 61.01 C ATOM 615 OE1 GLU A 40 6.924 16.308 -23.943 1.00 23.22 O ATOM 616 OE2 GLU A 40 4.987 16.813 -24.850 1.00 74.22 O ATOM 0 H GLU A 40 6.833 14.197 -19.622 1.00 50.04 H new ATOM 0 HA GLU A 40 5.199 16.601 -19.737 1.00 42.42 H new ATOM 0 HB2 GLU A 40 6.833 16.262 -21.485 1.00 71.50 H new ATOM 0 HB3 GLU A 40 6.270 14.629 -21.785 1.00 71.50 H new ATOM 0 HG2 GLU A 40 4.200 15.422 -22.730 1.00 21.12 H new ATOM 0 HG3 GLU A 40 4.513 17.063 -22.201 1.00 21.12 H new ATOM 623 N TYR A 41 2.915 15.698 -20.203 1.00 24.40 N ATOM 624 CA TYR A 41 1.558 15.169 -20.250 1.00 4.11 C ATOM 625 C TYR A 41 0.663 16.042 -21.126 1.00 1.14 C ATOM 626 O TYR A 41 0.430 17.211 -20.823 1.00 43.21 O ATOM 627 CB TYR A 41 0.975 15.077 -18.839 1.00 22.14 C ATOM 628 CG TYR A 41 -0.371 14.390 -18.783 1.00 43.51 C ATOM 629 CD1 TYR A 41 -0.470 13.005 -18.833 1.00 63.41 C ATOM 630 CD2 TYR A 41 -1.545 15.127 -18.679 1.00 14.50 C ATOM 631 CE1 TYR A 41 -1.697 12.374 -18.782 1.00 40.22 C ATOM 632 CE2 TYR A 41 -2.777 14.505 -18.628 1.00 33.55 C ATOM 633 CZ TYR A 41 -2.848 13.127 -18.680 1.00 65.25 C ATOM 634 OH TYR A 41 -4.073 12.502 -18.629 1.00 74.43 O ATOM 0 H TYR A 41 2.971 16.716 -20.214 1.00 24.40 H new ATOM 0 HA TYR A 41 1.599 14.170 -20.685 1.00 4.11 H new ATOM 0 HB2 TYR A 41 1.675 14.539 -18.200 1.00 22.14 H new ATOM 0 HB3 TYR A 41 0.878 16.082 -18.429 1.00 22.14 H new ATOM 0 HD1 TYR A 41 0.429 12.412 -18.913 1.00 63.41 H new ATOM 0 HD2 TYR A 41 -1.493 16.205 -18.637 1.00 14.50 H new ATOM 0 HE1 TYR A 41 -1.755 11.296 -18.822 1.00 40.22 H new ATOM 0 HE2 TYR A 41 -3.679 15.093 -18.548 1.00 33.55 H new ATOM 0 HH TYR A 41 -4.781 13.176 -18.557 1.00 74.43 H new ATOM 644 N ASN A 42 0.164 15.463 -22.212 1.00 54.41 N ATOM 645 CA ASN A 42 -0.705 16.186 -23.134 1.00 0.35 C ATOM 646 C ASN A 42 -0.037 17.469 -23.618 1.00 15.32 C ATOM 647 O ASN A 42 -0.709 18.447 -23.943 1.00 25.44 O ATOM 648 CB ASN A 42 -2.037 16.515 -22.458 1.00 25.22 C ATOM 649 CG ASN A 42 -3.211 16.414 -23.412 1.00 51.54 C ATOM 650 OD1 ASN A 42 -3.206 17.018 -24.485 1.00 50.45 O ATOM 651 ND2 ASN A 42 -4.224 15.649 -23.026 1.00 22.14 N ATOM 0 H ASN A 42 0.346 14.495 -22.476 1.00 54.41 H new ATOM 0 HA ASN A 42 -0.891 15.547 -23.997 1.00 0.35 H new ATOM 0 HB2 ASN A 42 -2.194 15.835 -21.620 1.00 25.22 H new ATOM 0 HB3 ASN A 42 -1.993 17.523 -22.046 1.00 25.22 H new ATOM 0 HD21 ASN A 42 -5.041 15.543 -23.627 1.00 22.14 H new ATOM 0 HD22 ASN A 42 -4.186 15.167 -22.128 1.00 22.14 H new ATOM 658 N GLY A 43 1.292 17.456 -23.666 1.00 44.13 N ATOM 659 CA GLY A 43 2.029 18.623 -24.113 1.00 5.00 C ATOM 660 C GLY A 43 2.294 19.606 -22.990 1.00 61.31 C ATOM 661 O GLY A 43 2.578 20.780 -23.235 1.00 13.35 O ATOM 0 H GLY A 43 1.871 16.658 -23.403 1.00 44.13 H new ATOM 0 HA2 GLY A 43 2.978 18.306 -24.546 1.00 5.00 H new ATOM 0 HA3 GLY A 43 1.469 19.122 -24.904 1.00 5.00 H new ATOM 665 N LYS A 44 2.201 19.129 -21.754 1.00 11.04 N ATOM 666 CA LYS A 44 2.432 19.973 -20.587 1.00 62.22 C ATOM 667 C LYS A 44 3.685 19.533 -19.837 1.00 64.41 C ATOM 668 O LYS A 44 4.388 18.618 -20.266 1.00 21.45 O ATOM 669 CB LYS A 44 1.221 19.928 -19.651 1.00 34.42 C ATOM 670 CG LYS A 44 -0.036 20.528 -20.254 1.00 24.14 C ATOM 671 CD LYS A 44 -0.816 21.334 -19.228 1.00 12.23 C ATOM 672 CE LYS A 44 -2.299 20.997 -19.265 1.00 54.53 C ATOM 673 NZ LYS A 44 -3.032 21.826 -20.263 1.00 25.53 N ATOM 0 H LYS A 44 1.967 18.161 -21.534 1.00 11.04 H new ATOM 0 HA LYS A 44 2.578 20.996 -20.933 1.00 62.22 H new ATOM 0 HB2 LYS A 44 1.023 18.892 -19.376 1.00 34.42 H new ATOM 0 HB3 LYS A 44 1.463 20.461 -18.732 1.00 34.42 H new ATOM 0 HG2 LYS A 44 0.232 21.169 -21.094 1.00 24.14 H new ATOM 0 HG3 LYS A 44 -0.667 19.732 -20.649 1.00 24.14 H new ATOM 0 HD2 LYS A 44 -0.421 21.136 -18.231 1.00 12.23 H new ATOM 0 HD3 LYS A 44 -0.679 22.398 -19.419 1.00 12.23 H new ATOM 0 HE2 LYS A 44 -2.426 19.942 -19.506 1.00 54.53 H new ATOM 0 HE3 LYS A 44 -2.731 21.152 -18.276 1.00 54.53 H new ATOM 0 HZ1 LYS A 44 -4.039 21.566 -20.258 1.00 25.53 H new ATOM 0 HZ2 LYS A 44 -2.933 22.832 -20.019 1.00 25.53 H new ATOM 0 HZ3 LYS A 44 -2.637 21.659 -21.210 1.00 25.53 H new ATOM 687 N LEU A 45 3.958 20.191 -18.715 1.00 34.25 N ATOM 688 CA LEU A 45 5.126 19.866 -17.904 1.00 34.04 C ATOM 689 C LEU A 45 4.802 19.969 -16.417 1.00 70.14 C ATOM 690 O LEU A 45 4.571 21.061 -15.895 1.00 54.44 O ATOM 691 CB LEU A 45 6.288 20.799 -18.251 1.00 12.21 C ATOM 692 CG LEU A 45 7.084 20.441 -19.507 1.00 21.21 C ATOM 693 CD1 LEU A 45 8.184 21.463 -19.750 1.00 4.34 C ATOM 694 CD2 LEU A 45 7.671 19.042 -19.386 1.00 0.50 C ATOM 0 H LEU A 45 3.387 20.952 -18.347 1.00 34.25 H new ATOM 0 HA LEU A 45 5.416 18.838 -18.123 1.00 34.04 H new ATOM 0 HB2 LEU A 45 5.894 21.808 -18.370 1.00 12.21 H new ATOM 0 HB3 LEU A 45 6.974 20.822 -17.404 1.00 12.21 H new ATOM 0 HG LEU A 45 6.406 20.456 -20.360 1.00 21.21 H new ATOM 0 HD11 LEU A 45 8.740 21.192 -20.648 1.00 4.34 H new ATOM 0 HD12 LEU A 45 7.741 22.450 -19.881 1.00 4.34 H new ATOM 0 HD13 LEU A 45 8.860 21.480 -18.895 1.00 4.34 H new ATOM 0 HD21 LEU A 45 8.234 18.804 -20.289 1.00 0.50 H new ATOM 0 HD22 LEU A 45 8.335 18.999 -18.523 1.00 0.50 H new ATOM 0 HD23 LEU A 45 6.865 18.319 -19.260 1.00 0.50 H new ATOM 706 N TYR A 46 4.790 18.827 -15.739 1.00 63.12 N ATOM 707 CA TYR A 46 4.494 18.789 -14.311 1.00 61.14 C ATOM 708 C TYR A 46 5.688 18.259 -13.523 1.00 24.43 C ATOM 709 O TYR A 46 6.504 17.498 -14.043 1.00 4.12 O ATOM 710 CB TYR A 46 3.266 17.918 -14.047 1.00 23.54 C ATOM 711 CG TYR A 46 2.017 18.402 -14.748 1.00 43.34 C ATOM 712 CD1 TYR A 46 1.183 19.341 -14.155 1.00 65.11 C ATOM 713 CD2 TYR A 46 1.671 17.919 -16.004 1.00 73.22 C ATOM 714 CE1 TYR A 46 0.041 19.786 -14.792 1.00 62.14 C ATOM 715 CE2 TYR A 46 0.532 18.360 -16.650 1.00 21.34 C ATOM 716 CZ TYR A 46 -0.280 19.293 -16.040 1.00 41.32 C ATOM 717 OH TYR A 46 -1.416 19.733 -16.678 1.00 52.23 O ATOM 0 H TYR A 46 4.982 17.915 -16.155 1.00 63.12 H new ATOM 0 HA TYR A 46 4.286 19.807 -13.980 1.00 61.14 H new ATOM 0 HB2 TYR A 46 3.479 16.898 -14.366 1.00 23.54 H new ATOM 0 HB3 TYR A 46 3.080 17.884 -12.974 1.00 23.54 H new ATOM 0 HD1 TYR A 46 1.432 19.730 -13.179 1.00 65.11 H new ATOM 0 HD2 TYR A 46 2.303 17.186 -16.484 1.00 73.22 H new ATOM 0 HE1 TYR A 46 -0.597 20.516 -14.316 1.00 62.14 H new ATOM 0 HE2 TYR A 46 0.279 17.976 -17.627 1.00 21.34 H new ATOM 0 HH TYR A 46 -1.555 20.683 -16.480 1.00 52.23 H new ATOM 727 N LYS A 47 5.782 18.666 -12.261 1.00 71.53 N ATOM 728 CA LYS A 47 6.873 18.233 -11.396 1.00 34.45 C ATOM 729 C LYS A 47 6.342 17.752 -10.049 1.00 13.00 C ATOM 730 O LYS A 47 5.667 18.494 -9.337 1.00 63.55 O ATOM 731 CB LYS A 47 7.869 19.374 -11.185 1.00 42.21 C ATOM 732 CG LYS A 47 8.912 19.084 -10.120 1.00 30.51 C ATOM 733 CD LYS A 47 10.233 19.767 -10.431 1.00 25.31 C ATOM 734 CE LYS A 47 10.475 20.957 -9.514 1.00 3.52 C ATOM 735 NZ LYS A 47 11.158 20.557 -8.253 1.00 51.42 N ATOM 0 H LYS A 47 5.115 19.296 -11.815 1.00 71.53 H new ATOM 0 HA LYS A 47 7.381 17.402 -11.884 1.00 34.45 H new ATOM 0 HB2 LYS A 47 8.374 19.583 -12.128 1.00 42.21 H new ATOM 0 HB3 LYS A 47 7.322 20.276 -10.910 1.00 42.21 H new ATOM 0 HG2 LYS A 47 8.546 19.422 -9.150 1.00 30.51 H new ATOM 0 HG3 LYS A 47 9.067 18.008 -10.045 1.00 30.51 H new ATOM 0 HD2 LYS A 47 11.048 19.051 -10.323 1.00 25.31 H new ATOM 0 HD3 LYS A 47 10.236 20.100 -11.469 1.00 25.31 H new ATOM 0 HE2 LYS A 47 11.080 21.699 -10.035 1.00 3.52 H new ATOM 0 HE3 LYS A 47 9.523 21.432 -9.276 1.00 3.52 H new ATOM 0 HZ1 LYS A 47 11.304 21.396 -7.656 1.00 51.42 H new ATOM 0 HZ2 LYS A 47 10.569 19.868 -7.743 1.00 51.42 H new ATOM 0 HZ3 LYS A 47 12.078 20.127 -8.478 1.00 51.42 H new ATOM 749 N ALA A 48 6.652 16.505 -9.706 1.00 50.24 N ATOM 750 CA ALA A 48 6.208 15.928 -8.444 1.00 64.21 C ATOM 751 C ALA A 48 6.797 16.684 -7.257 1.00 44.34 C ATOM 752 O ALA A 48 8.011 16.696 -7.056 1.00 62.14 O ATOM 753 CB ALA A 48 6.587 14.456 -8.375 1.00 60.52 C ATOM 0 H ALA A 48 7.209 15.876 -10.285 1.00 50.24 H new ATOM 0 HA ALA A 48 5.123 16.016 -8.395 1.00 64.21 H new ATOM 0 HB1 ALA A 48 6.249 14.037 -7.427 1.00 60.52 H new ATOM 0 HB2 ALA A 48 6.114 13.920 -9.198 1.00 60.52 H new ATOM 0 HB3 ALA A 48 7.670 14.355 -8.451 1.00 60.52 H new ATOM 759 N LYS A 49 5.928 17.316 -6.475 1.00 45.35 N ATOM 760 CA LYS A 49 6.361 18.075 -5.308 1.00 22.03 C ATOM 761 C LYS A 49 7.095 17.178 -4.317 1.00 74.14 C ATOM 762 O LYS A 49 8.181 17.517 -3.844 1.00 53.34 O ATOM 763 CB LYS A 49 5.158 18.729 -4.625 1.00 21.11 C ATOM 764 CG LYS A 49 4.280 19.529 -5.572 1.00 31.20 C ATOM 765 CD LYS A 49 3.333 20.444 -4.816 1.00 43.32 C ATOM 766 CE LYS A 49 3.185 21.790 -5.510 1.00 42.32 C ATOM 767 NZ LYS A 49 2.655 22.833 -4.590 1.00 23.41 N ATOM 0 H LYS A 49 4.920 17.317 -6.629 1.00 45.35 H new ATOM 0 HA LYS A 49 7.047 18.852 -5.645 1.00 22.03 H new ATOM 0 HB2 LYS A 49 4.555 17.955 -4.151 1.00 21.11 H new ATOM 0 HB3 LYS A 49 5.514 19.386 -3.831 1.00 21.11 H new ATOM 0 HG2 LYS A 49 4.907 20.123 -6.237 1.00 31.20 H new ATOM 0 HG3 LYS A 49 3.705 18.848 -6.200 1.00 31.20 H new ATOM 0 HD2 LYS A 49 2.356 19.968 -4.731 1.00 43.32 H new ATOM 0 HD3 LYS A 49 3.703 20.595 -3.802 1.00 43.32 H new ATOM 0 HE2 LYS A 49 4.153 22.107 -5.899 1.00 42.32 H new ATOM 0 HE3 LYS A 49 2.517 21.686 -6.365 1.00 42.32 H new ATOM 0 HZ1 LYS A 49 2.569 23.735 -5.101 1.00 23.41 H new ATOM 0 HZ2 LYS A 49 1.720 22.543 -4.239 1.00 23.41 H new ATOM 0 HZ3 LYS A 49 3.305 22.951 -3.787 1.00 23.41 H new ATOM 781 N TYR A 50 6.499 16.032 -4.008 1.00 42.34 N ATOM 782 CA TYR A 50 7.096 15.087 -3.073 1.00 40.13 C ATOM 783 C TYR A 50 6.846 13.649 -3.517 1.00 74.14 C ATOM 784 O TYR A 50 6.143 13.404 -4.497 1.00 43.34 O ATOM 785 CB TYR A 50 6.534 15.302 -1.667 1.00 42.54 C ATOM 786 CG TYR A 50 5.125 14.782 -1.492 1.00 44.41 C ATOM 787 CD1 TYR A 50 4.075 15.294 -2.245 1.00 42.12 C ATOM 788 CD2 TYR A 50 4.844 13.776 -0.575 1.00 64.32 C ATOM 789 CE1 TYR A 50 2.787 14.821 -2.087 1.00 53.34 C ATOM 790 CE2 TYR A 50 3.558 13.297 -0.413 1.00 20.41 C ATOM 791 CZ TYR A 50 2.533 13.823 -1.170 1.00 32.01 C ATOM 792 OH TYR A 50 1.252 13.349 -1.012 1.00 54.31 O ATOM 0 H TYR A 50 5.602 15.735 -4.392 1.00 42.34 H new ATOM 0 HA TYR A 50 8.172 15.262 -3.058 1.00 40.13 H new ATOM 0 HB2 TYR A 50 7.186 14.810 -0.945 1.00 42.54 H new ATOM 0 HB3 TYR A 50 6.550 16.367 -1.437 1.00 42.54 H new ATOM 0 HD1 TYR A 50 4.269 16.075 -2.966 1.00 42.12 H new ATOM 0 HD2 TYR A 50 5.644 13.362 0.021 1.00 64.32 H new ATOM 0 HE1 TYR A 50 1.982 15.231 -2.679 1.00 53.34 H new ATOM 0 HE2 TYR A 50 3.357 12.514 0.303 1.00 20.41 H new ATOM 0 HH TYR A 50 1.245 12.647 -0.328 1.00 54.31 H new ATOM 802 N TRP A 51 7.427 12.703 -2.789 1.00 75.24 N ATOM 803 CA TRP A 51 7.268 11.288 -3.107 1.00 71.45 C ATOM 804 C TRP A 51 5.796 10.929 -3.272 1.00 24.40 C ATOM 805 O TRP A 51 5.027 10.964 -2.310 1.00 14.34 O ATOM 806 CB TRP A 51 7.898 10.424 -2.014 1.00 63.32 C ATOM 807 CG TRP A 51 8.576 9.196 -2.542 1.00 0.20 C ATOM 808 CD1 TRP A 51 9.767 9.140 -3.208 1.00 14.02 C ATOM 809 CD2 TRP A 51 8.100 7.849 -2.452 1.00 23.15 C ATOM 810 NE1 TRP A 51 10.061 7.839 -3.535 1.00 54.52 N ATOM 811 CE2 TRP A 51 9.054 7.027 -3.083 1.00 35.31 C ATOM 812 CE3 TRP A 51 6.962 7.257 -1.897 1.00 34.14 C ATOM 813 CZ2 TRP A 51 8.903 5.646 -3.174 1.00 41.00 C ATOM 814 CZ3 TRP A 51 6.813 5.885 -1.990 1.00 64.40 C ATOM 815 CH2 TRP A 51 7.780 5.092 -2.623 1.00 3.00 C ATOM 0 H TRP A 51 8.012 12.889 -1.975 1.00 75.24 H new ATOM 0 HA TRP A 51 7.777 11.094 -4.051 1.00 71.45 H new ATOM 0 HB2 TRP A 51 8.624 11.022 -1.462 1.00 63.32 H new ATOM 0 HB3 TRP A 51 7.125 10.127 -1.305 1.00 63.32 H new ATOM 0 HD1 TRP A 51 10.386 9.993 -3.443 1.00 14.02 H new ATOM 0 HE1 TRP A 51 10.894 7.527 -4.034 1.00 54.52 H new ATOM 0 HE3 TRP A 51 6.213 7.860 -1.405 1.00 34.14 H new ATOM 0 HZ2 TRP A 51 9.646 5.033 -3.662 1.00 41.00 H new ATOM 0 HZ3 TRP A 51 5.936 5.417 -1.568 1.00 64.40 H new ATOM 0 HH2 TRP A 51 7.636 4.023 -2.677 1.00 3.00 H new ATOM 826 N THR A 52 5.407 10.585 -4.495 1.00 71.24 N ATOM 827 CA THR A 52 4.026 10.221 -4.785 1.00 14.30 C ATOM 828 C THR A 52 3.926 9.440 -6.090 1.00 51.53 C ATOM 829 O THR A 52 4.762 9.589 -6.982 1.00 1.13 O ATOM 830 CB THR A 52 3.124 11.466 -4.874 1.00 12.22 C ATOM 831 OG1 THR A 52 3.369 12.330 -3.759 1.00 41.21 O ATOM 832 CG2 THR A 52 1.655 11.069 -4.902 1.00 24.44 C ATOM 0 H THR A 52 6.030 10.551 -5.302 1.00 71.24 H new ATOM 0 HA THR A 52 3.685 9.593 -3.962 1.00 14.30 H new ATOM 0 HB THR A 52 3.360 11.993 -5.799 1.00 12.22 H new ATOM 0 HG1 THR A 52 3.656 11.797 -2.989 1.00 41.21 H new ATOM 0 HG21 THR A 52 1.037 11.965 -4.965 1.00 24.44 H new ATOM 0 HG22 THR A 52 1.466 10.436 -5.769 1.00 24.44 H new ATOM 0 HG23 THR A 52 1.409 10.522 -3.992 1.00 24.44 H new ATOM 840 N THR A 53 2.896 8.606 -6.198 1.00 2.44 N ATOM 841 CA THR A 53 2.686 7.801 -7.395 1.00 23.03 C ATOM 842 C THR A 53 1.262 7.951 -7.916 1.00 3.24 C ATOM 843 O THR A 53 0.314 7.443 -7.315 1.00 50.40 O ATOM 844 CB THR A 53 2.967 6.311 -7.125 1.00 53.13 C ATOM 845 OG1 THR A 53 3.540 6.148 -5.823 1.00 31.42 O ATOM 846 CG2 THR A 53 3.909 5.740 -8.174 1.00 73.35 C ATOM 0 H THR A 53 2.194 8.471 -5.470 1.00 2.44 H new ATOM 0 HA THR A 53 3.385 8.165 -8.148 1.00 23.03 H new ATOM 0 HB THR A 53 2.022 5.771 -7.175 1.00 53.13 H new ATOM 0 HG1 THR A 53 3.714 5.198 -5.659 1.00 31.42 H new ATOM 0 HG21 THR A 53 4.093 4.687 -7.963 1.00 73.35 H new ATOM 0 HG22 THR A 53 3.457 5.839 -9.161 1.00 73.35 H new ATOM 0 HG23 THR A 53 4.853 6.285 -8.151 1.00 73.35 H new ATOM 854 N SER A 54 1.116 8.652 -9.036 1.00 33.03 N ATOM 855 CA SER A 54 -0.194 8.871 -9.636 1.00 13.21 C ATOM 856 C SER A 54 -0.086 9.772 -10.863 1.00 35.11 C ATOM 857 O SER A 54 0.798 10.622 -10.963 1.00 52.24 O ATOM 858 CB SER A 54 -1.149 9.493 -8.615 1.00 40.11 C ATOM 859 OG SER A 54 -2.124 10.298 -9.253 1.00 41.25 O ATOM 0 H SER A 54 1.890 9.078 -9.546 1.00 33.03 H new ATOM 0 HA SER A 54 -0.588 7.905 -9.950 1.00 13.21 H new ATOM 0 HB2 SER A 54 -1.640 8.705 -8.045 1.00 40.11 H new ATOM 0 HB3 SER A 54 -0.584 10.096 -7.904 1.00 40.11 H new ATOM 0 HG SER A 54 -2.723 10.683 -8.579 1.00 41.25 H new ATOM 865 N PRO A 55 -1.008 9.581 -11.819 1.00 72.52 N ATOM 866 CA PRO A 55 -1.038 10.365 -13.056 1.00 44.24 C ATOM 867 C PRO A 55 -1.447 11.815 -12.814 1.00 14.34 C ATOM 868 O PRO A 55 -2.124 12.139 -11.837 1.00 13.33 O ATOM 869 CB PRO A 55 -2.090 9.648 -13.906 1.00 11.51 C ATOM 870 CG PRO A 55 -2.975 8.969 -12.918 1.00 12.10 C ATOM 871 CD PRO A 55 -2.091 8.584 -11.765 1.00 24.51 C ATOM 0 HA PRO A 55 -0.056 10.421 -13.526 1.00 44.24 H new ATOM 0 HB2 PRO A 55 -2.650 10.353 -14.521 1.00 11.51 H new ATOM 0 HB3 PRO A 55 -1.629 8.930 -14.584 1.00 11.51 H new ATOM 0 HG2 PRO A 55 -3.776 9.632 -12.591 1.00 12.10 H new ATOM 0 HG3 PRO A 55 -3.448 8.091 -13.357 1.00 12.10 H new ATOM 0 HD2 PRO A 55 -2.627 8.624 -10.817 1.00 24.51 H new ATOM 0 HD3 PRO A 55 -1.709 7.569 -11.873 1.00 24.51 H new ATOM 879 N PRO A 56 -1.030 12.709 -13.722 1.00 2.03 N ATOM 880 CA PRO A 56 -1.343 14.137 -13.629 1.00 43.02 C ATOM 881 C PRO A 56 -2.819 14.425 -13.880 1.00 61.42 C ATOM 882 O PRO A 56 -3.412 13.899 -14.822 1.00 11.43 O ATOM 883 CB PRO A 56 -0.482 14.763 -14.729 1.00 34.32 C ATOM 884 CG PRO A 56 -0.268 13.664 -15.713 1.00 11.43 C ATOM 885 CD PRO A 56 -0.220 12.393 -14.911 1.00 33.11 C ATOM 0 HA PRO A 56 -1.141 14.533 -12.634 1.00 43.02 H new ATOM 0 HB2 PRO A 56 -0.984 15.614 -15.189 1.00 34.32 H new ATOM 0 HB3 PRO A 56 0.465 15.128 -14.331 1.00 34.32 H new ATOM 0 HG2 PRO A 56 -1.075 13.633 -16.445 1.00 11.43 H new ATOM 0 HG3 PRO A 56 0.659 13.811 -16.267 1.00 11.43 H new ATOM 0 HD2 PRO A 56 -0.633 11.551 -15.467 1.00 33.11 H new ATOM 0 HD3 PRO A 56 0.802 12.126 -14.642 1.00 33.11 H new ATOM 893 N SER A 57 -3.407 15.264 -13.033 1.00 24.42 N ATOM 894 CA SER A 57 -4.815 15.619 -13.162 1.00 24.44 C ATOM 895 C SER A 57 -5.240 16.570 -12.046 1.00 34.33 C ATOM 896 O SER A 57 -5.477 17.755 -12.282 1.00 34.22 O ATOM 897 CB SER A 57 -5.685 14.361 -13.134 1.00 62.13 C ATOM 898 OG SER A 57 -7.003 14.662 -12.709 1.00 54.22 O ATOM 0 H SER A 57 -2.930 15.711 -12.250 1.00 24.42 H new ATOM 0 HA SER A 57 -4.951 16.124 -14.118 1.00 24.44 H new ATOM 0 HB2 SER A 57 -5.713 13.912 -14.127 1.00 62.13 H new ATOM 0 HB3 SER A 57 -5.243 13.624 -12.464 1.00 62.13 H new ATOM 0 HG SER A 57 -7.540 13.842 -12.701 1.00 54.22 H new ATOM 904 N ASP A 58 -5.334 16.041 -10.831 1.00 72.44 N ATOM 905 CA ASP A 58 -5.728 16.840 -9.677 1.00 44.35 C ATOM 906 C ASP A 58 -4.908 16.464 -8.448 1.00 34.20 C ATOM 907 O ASP A 58 -4.968 15.329 -7.973 1.00 42.35 O ATOM 908 CB ASP A 58 -7.218 16.655 -9.388 1.00 44.41 C ATOM 909 CG ASP A 58 -7.830 17.862 -8.703 1.00 42.41 C ATOM 910 OD1 ASP A 58 -7.397 18.190 -7.579 1.00 72.13 O ATOM 911 OD2 ASP A 58 -8.742 18.479 -9.293 1.00 22.03 O ATOM 0 H ASP A 58 -5.143 15.062 -10.620 1.00 72.44 H new ATOM 0 HA ASP A 58 -5.538 17.888 -9.910 1.00 44.35 H new ATOM 0 HB2 ASP A 58 -7.745 16.465 -10.323 1.00 44.41 H new ATOM 0 HB3 ASP A 58 -7.357 15.775 -8.760 1.00 44.41 H new ATOM 916 N ASP A 59 -4.141 17.421 -7.938 1.00 40.21 N ATOM 917 CA ASP A 59 -3.308 17.191 -6.764 1.00 32.13 C ATOM 918 C ASP A 59 -3.845 17.953 -5.558 1.00 25.13 C ATOM 919 O ASP A 59 -3.377 19.041 -5.221 1.00 31.22 O ATOM 920 CB ASP A 59 -1.865 17.609 -7.047 1.00 32.32 C ATOM 921 CG ASP A 59 -1.777 18.760 -8.029 1.00 2.03 C ATOM 922 OD1 ASP A 59 -1.857 18.507 -9.249 1.00 54.21 O ATOM 923 OD2 ASP A 59 -1.629 19.915 -7.578 1.00 63.11 O ATOM 0 H ASP A 59 -4.079 18.365 -8.320 1.00 40.21 H new ATOM 0 HA ASP A 59 -3.331 16.125 -6.536 1.00 32.13 H new ATOM 0 HB2 ASP A 59 -1.383 17.895 -6.112 1.00 32.32 H new ATOM 0 HB3 ASP A 59 -1.314 16.756 -7.442 1.00 32.32 H new ATOM 928 N PRO A 60 -4.854 17.372 -4.891 1.00 63.20 N ATOM 929 CA PRO A 60 -5.477 17.981 -3.712 1.00 4.53 C ATOM 930 C PRO A 60 -4.549 17.985 -2.502 1.00 14.53 C ATOM 931 O PRO A 60 -4.824 18.644 -1.499 1.00 22.13 O ATOM 932 CB PRO A 60 -6.693 17.086 -3.452 1.00 72.42 C ATOM 933 CG PRO A 60 -6.326 15.769 -4.044 1.00 62.33 C ATOM 934 CD PRO A 60 -5.463 16.077 -5.236 1.00 73.10 C ATOM 0 HA PRO A 60 -5.729 19.028 -3.879 1.00 4.53 H new ATOM 0 HB2 PRO A 60 -6.899 16.997 -2.385 1.00 72.42 H new ATOM 0 HB3 PRO A 60 -7.591 17.493 -3.917 1.00 72.42 H new ATOM 0 HG2 PRO A 60 -5.789 15.153 -3.323 1.00 62.33 H new ATOM 0 HG3 PRO A 60 -7.215 15.212 -4.339 1.00 62.33 H new ATOM 0 HD2 PRO A 60 -4.708 15.307 -5.395 1.00 73.10 H new ATOM 0 HD3 PRO A 60 -6.051 16.141 -6.152 1.00 73.10 H new ATOM 942 N TYR A 61 -3.451 17.245 -2.603 1.00 2.32 N ATOM 943 CA TYR A 61 -2.483 17.161 -1.516 1.00 25.11 C ATOM 944 C TYR A 61 -1.162 17.813 -1.911 1.00 24.12 C ATOM 945 O TYR A 61 -0.240 17.914 -1.102 1.00 44.40 O ATOM 946 CB TYR A 61 -2.248 15.702 -1.125 1.00 33.25 C ATOM 947 CG TYR A 61 -2.580 14.718 -2.225 1.00 44.33 C ATOM 948 CD1 TYR A 61 -1.712 14.520 -3.292 1.00 44.30 C ATOM 949 CD2 TYR A 61 -3.763 13.990 -2.199 1.00 15.21 C ATOM 950 CE1 TYR A 61 -2.011 13.625 -4.300 1.00 5.54 C ATOM 951 CE2 TYR A 61 -4.070 13.091 -3.203 1.00 23.53 C ATOM 952 CZ TYR A 61 -3.192 12.912 -4.251 1.00 64.35 C ATOM 953 OH TYR A 61 -3.495 12.018 -5.252 1.00 65.45 O ATOM 0 H TYR A 61 -3.209 16.694 -3.427 1.00 2.32 H new ATOM 0 HA TYR A 61 -2.890 17.698 -0.659 1.00 25.11 H new ATOM 0 HB2 TYR A 61 -1.204 15.575 -0.839 1.00 33.25 H new ATOM 0 HB3 TYR A 61 -2.850 15.469 -0.247 1.00 33.25 H new ATOM 0 HD1 TYR A 61 -0.787 15.076 -3.334 1.00 44.30 H new ATOM 0 HD2 TYR A 61 -4.454 14.129 -1.381 1.00 15.21 H new ATOM 0 HE1 TYR A 61 -1.325 13.484 -5.122 1.00 5.54 H new ATOM 0 HE2 TYR A 61 -4.993 12.531 -3.167 1.00 23.53 H new ATOM 0 HH TYR A 61 -4.361 11.599 -5.065 1.00 65.45 H new ATOM 963 N GLY A 62 -1.078 18.253 -3.163 1.00 64.04 N ATOM 964 CA GLY A 62 0.133 18.890 -3.645 1.00 42.24 C ATOM 965 C GLY A 62 1.202 17.887 -4.032 1.00 13.41 C ATOM 966 O GLY A 62 2.352 18.001 -3.609 1.00 64.42 O ATOM 0 H GLY A 62 -1.827 18.180 -3.852 1.00 64.04 H new ATOM 0 HA2 GLY A 62 -0.106 19.512 -4.507 1.00 42.24 H new ATOM 0 HA3 GLY A 62 0.523 19.552 -2.872 1.00 42.24 H new ATOM 970 N SER A 63 0.821 16.900 -4.836 1.00 41.40 N ATOM 971 CA SER A 63 1.753 15.868 -5.276 1.00 63.40 C ATOM 972 C SER A 63 2.410 16.257 -6.597 1.00 71.23 C ATOM 973 O SER A 63 3.363 15.617 -7.041 1.00 21.13 O ATOM 974 CB SER A 63 1.030 14.529 -5.427 1.00 74.42 C ATOM 975 OG SER A 63 1.775 13.636 -6.238 1.00 42.34 O ATOM 0 H SER A 63 -0.127 16.793 -5.196 1.00 41.40 H new ATOM 0 HA SER A 63 2.531 15.769 -4.519 1.00 63.40 H new ATOM 0 HB2 SER A 63 0.870 14.086 -4.444 1.00 74.42 H new ATOM 0 HB3 SER A 63 0.046 14.691 -5.868 1.00 74.42 H new ATOM 0 HG SER A 63 2.657 14.021 -6.424 1.00 42.34 H new ATOM 981 N TRP A 64 1.893 17.310 -7.220 1.00 1.45 N ATOM 982 CA TRP A 64 2.428 17.785 -8.491 1.00 0.34 C ATOM 983 C TRP A 64 2.468 19.308 -8.530 1.00 13.11 C ATOM 984 O TRP A 64 1.777 19.975 -7.761 1.00 12.55 O ATOM 985 CB TRP A 64 1.585 17.254 -9.652 1.00 52.33 C ATOM 986 CG TRP A 64 1.891 15.831 -10.007 1.00 14.15 C ATOM 987 CD1 TRP A 64 1.146 14.729 -9.692 1.00 70.54 C ATOM 988 CD2 TRP A 64 3.024 15.354 -10.741 1.00 74.01 C ATOM 989 NE1 TRP A 64 1.748 13.598 -10.187 1.00 33.30 N ATOM 990 CE2 TRP A 64 2.901 13.954 -10.835 1.00 20.23 C ATOM 991 CE3 TRP A 64 4.129 15.975 -11.330 1.00 55.11 C ATOM 992 CZ2 TRP A 64 3.842 13.167 -11.493 1.00 33.32 C ATOM 993 CZ3 TRP A 64 5.063 15.191 -11.982 1.00 43.54 C ATOM 994 CH2 TRP A 64 4.915 13.801 -12.060 1.00 31.11 C ATOM 0 H TRP A 64 1.104 17.851 -6.866 1.00 1.45 H new ATOM 0 HA TRP A 64 3.447 17.412 -8.590 1.00 0.34 H new ATOM 0 HB2 TRP A 64 0.530 17.337 -9.393 1.00 52.33 H new ATOM 0 HB3 TRP A 64 1.749 17.882 -10.527 1.00 52.33 H new ATOM 0 HD1 TRP A 64 0.220 14.745 -9.136 1.00 70.54 H new ATOM 0 HE1 TRP A 64 1.394 12.647 -10.088 1.00 33.30 H new ATOM 0 HE3 TRP A 64 4.251 17.047 -11.277 1.00 55.11 H new ATOM 0 HZ2 TRP A 64 3.730 12.095 -11.554 1.00 33.32 H new ATOM 0 HZ3 TRP A 64 5.922 15.659 -12.439 1.00 43.54 H new ATOM 0 HH2 TRP A 64 5.662 13.217 -12.578 1.00 31.11 H new ATOM 1005 N GLU A 65 3.281 19.852 -9.430 1.00 71.33 N ATOM 1006 CA GLU A 65 3.410 21.297 -9.568 1.00 64.53 C ATOM 1007 C GLU A 65 3.662 21.686 -11.022 1.00 24.52 C ATOM 1008 O GLU A 65 4.682 21.320 -11.606 1.00 31.45 O ATOM 1009 CB GLU A 65 4.548 21.817 -8.685 1.00 14.05 C ATOM 1010 CG GLU A 65 4.533 23.324 -8.498 1.00 63.41 C ATOM 1011 CD GLU A 65 5.786 23.840 -7.818 1.00 35.41 C ATOM 1012 OE1 GLU A 65 6.830 23.943 -8.497 1.00 41.40 O ATOM 1013 OE2 GLU A 65 5.726 24.138 -6.608 1.00 24.15 O ATOM 0 H GLU A 65 3.860 19.313 -10.074 1.00 71.33 H new ATOM 0 HA GLU A 65 2.473 21.751 -9.246 1.00 64.53 H new ATOM 0 HB2 GLU A 65 4.487 21.338 -7.708 1.00 14.05 H new ATOM 0 HB3 GLU A 65 5.501 21.523 -9.125 1.00 14.05 H new ATOM 0 HG2 GLU A 65 4.427 23.806 -9.470 1.00 63.41 H new ATOM 0 HG3 GLU A 65 3.661 23.604 -7.906 1.00 63.41 H new ATOM 1020 N TYR A 66 2.725 22.429 -11.600 1.00 61.43 N ATOM 1021 CA TYR A 66 2.843 22.865 -12.986 1.00 3.52 C ATOM 1022 C TYR A 66 3.950 23.904 -13.139 1.00 20.02 C ATOM 1023 O TYR A 66 3.838 25.026 -12.642 1.00 75.34 O ATOM 1024 CB TYR A 66 1.514 23.445 -13.475 1.00 72.10 C ATOM 1025 CG TYR A 66 1.634 24.237 -14.757 1.00 55.15 C ATOM 1026 CD1 TYR A 66 1.914 25.598 -14.733 1.00 1.15 C ATOM 1027 CD2 TYR A 66 1.471 23.625 -15.994 1.00 22.04 C ATOM 1028 CE1 TYR A 66 2.024 26.326 -15.902 1.00 4.14 C ATOM 1029 CE2 TYR A 66 1.580 24.344 -17.167 1.00 52.14 C ATOM 1030 CZ TYR A 66 1.856 25.695 -17.116 1.00 1.30 C ATOM 1031 OH TYR A 66 1.967 26.416 -18.283 1.00 11.41 O ATOM 0 H TYR A 66 1.875 22.742 -11.130 1.00 61.43 H new ATOM 0 HA TYR A 66 3.099 21.996 -13.592 1.00 3.52 H new ATOM 0 HB2 TYR A 66 0.805 22.631 -13.626 1.00 72.10 H new ATOM 0 HB3 TYR A 66 1.100 24.088 -12.698 1.00 72.10 H new ATOM 0 HD1 TYR A 66 2.048 26.095 -13.784 1.00 1.15 H new ATOM 0 HD2 TYR A 66 1.255 22.568 -16.038 1.00 22.04 H new ATOM 0 HE1 TYR A 66 2.240 27.383 -15.865 1.00 4.14 H new ATOM 0 HE2 TYR A 66 1.450 23.852 -18.120 1.00 52.14 H new ATOM 0 HH TYR A 66 1.822 25.822 -19.049 1.00 11.41 H new ATOM 1041 N LEU A 67 5.019 23.522 -13.829 1.00 3.32 N ATOM 1042 CA LEU A 67 6.148 24.419 -14.049 1.00 31.21 C ATOM 1043 C LEU A 67 6.094 25.030 -15.446 1.00 42.20 C ATOM 1044 O LEU A 67 6.850 25.947 -15.763 1.00 4.35 O ATOM 1045 CB LEU A 67 7.467 23.667 -13.860 1.00 14.43 C ATOM 1046 CG LEU A 67 7.515 22.681 -12.691 1.00 51.43 C ATOM 1047 CD1 LEU A 67 8.900 22.065 -12.570 1.00 31.22 C ATOM 1048 CD2 LEU A 67 7.122 23.372 -11.394 1.00 1.41 C ATOM 0 H LEU A 67 5.128 22.597 -14.246 1.00 3.32 H new ATOM 0 HA LEU A 67 6.088 25.225 -13.317 1.00 31.21 H new ATOM 0 HB2 LEU A 67 7.687 23.122 -14.778 1.00 14.43 H new ATOM 0 HB3 LEU A 67 8.264 24.399 -13.725 1.00 14.43 H new ATOM 0 HG LEU A 67 6.799 21.882 -12.885 1.00 51.43 H new ATOM 0 HD11 LEU A 67 8.916 21.366 -11.733 1.00 31.22 H new ATOM 0 HD12 LEU A 67 9.144 21.535 -13.490 1.00 31.22 H new ATOM 0 HD13 LEU A 67 9.635 22.852 -12.399 1.00 31.22 H new ATOM 0 HD21 LEU A 67 7.162 22.656 -10.574 1.00 1.41 H new ATOM 0 HD22 LEU A 67 7.813 24.191 -11.194 1.00 1.41 H new ATOM 0 HD23 LEU A 67 6.109 23.765 -11.484 1.00 1.41 H new ATOM 1060 N GLY A 68 5.193 24.515 -16.278 1.00 22.50 N ATOM 1061 CA GLY A 68 5.056 25.023 -17.630 1.00 23.44 C ATOM 1062 C GLY A 68 4.488 23.991 -18.582 1.00 14.33 C ATOM 1063 O GLY A 68 3.937 22.978 -18.153 1.00 31.25 O ATOM 0 H GLY A 68 4.556 23.755 -16.039 1.00 22.50 H new ATOM 0 HA2 GLY A 68 4.409 25.900 -17.621 1.00 23.44 H new ATOM 0 HA3 GLY A 68 6.031 25.350 -17.993 1.00 23.44 H new ATOM 1067 N GLU A 69 4.622 24.248 -19.880 1.00 12.03 N ATOM 1068 CA GLU A 69 4.115 23.332 -20.896 1.00 21.34 C ATOM 1069 C GLU A 69 5.235 22.878 -21.826 1.00 75.12 C ATOM 1070 O GLU A 69 6.220 23.590 -22.023 1.00 51.23 O ATOM 1071 CB GLU A 69 3.002 24.000 -21.707 1.00 63.31 C ATOM 1072 CG GLU A 69 1.633 23.380 -21.487 1.00 13.34 C ATOM 1073 CD GLU A 69 0.513 24.212 -22.081 1.00 63.22 C ATOM 1074 OE1 GLU A 69 0.656 24.659 -23.238 1.00 62.21 O ATOM 1075 OE2 GLU A 69 -0.506 24.418 -21.388 1.00 70.03 O ATOM 0 H GLU A 69 5.077 25.082 -20.252 1.00 12.03 H new ATOM 0 HA GLU A 69 3.710 22.456 -20.389 1.00 21.34 H new ATOM 0 HB2 GLU A 69 2.959 25.058 -21.446 1.00 63.31 H new ATOM 0 HB3 GLU A 69 3.252 23.943 -22.767 1.00 63.31 H new ATOM 0 HG2 GLU A 69 1.614 22.384 -21.929 1.00 13.34 H new ATOM 0 HG3 GLU A 69 1.462 23.257 -20.418 1.00 13.34 H new ATOM 1082 N ALA A 70 5.077 21.688 -22.396 1.00 45.13 N ATOM 1083 CA ALA A 70 6.074 21.139 -23.307 1.00 42.13 C ATOM 1084 C ALA A 70 6.394 22.122 -24.429 1.00 21.32 C ATOM 1085 O ALA A 70 7.560 22.360 -24.743 1.00 3.31 O ATOM 1086 CB ALA A 70 5.589 19.817 -23.884 1.00 55.23 C ATOM 0 H ALA A 70 4.268 21.086 -22.243 1.00 45.13 H new ATOM 0 HA ALA A 70 6.989 20.963 -22.742 1.00 42.13 H new ATOM 0 HB1 ALA A 70 6.343 19.418 -24.563 1.00 55.23 H new ATOM 0 HB2 ALA A 70 5.418 19.108 -23.074 1.00 55.23 H new ATOM 0 HB3 ALA A 70 4.659 19.977 -24.429 1.00 55.23 H new