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= -0.755 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 133:sc= 1.96 USER MOD Single : A 34 ASN : amide:sc= -0.164 K(o=-0.16,f=-1.1) USER MOD Single : A 35 GLN : amide:sc= -2.19 X(o=-2.2,f=-1.7) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.0815 K(o=-0.082,f=-1.5!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 30:sc= -0.633 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot -27:sc= 0.262 USER MOD Single : A 53 THR OG1 : rot 16:sc= 0.998 USER MOD Single : A 54 SER OG : rot 180:sc= -0.288 USER MOD Single : A 57 SER OG : rot 57:sc= 0.93 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 80:sc= 0.3 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 408 N TYR A 27 5.193 10.818 -18.479 1.00 55.12 N ATOM 409 CA TYR A 27 4.405 10.203 -17.419 1.00 3.14 C ATOM 410 C TYR A 27 4.255 8.703 -17.651 1.00 14.34 C ATOM 411 O TYR A 27 3.737 8.272 -18.682 1.00 33.52 O ATOM 412 CB TYR A 27 3.024 10.858 -17.335 1.00 75.04 C ATOM 413 CG TYR A 27 1.887 9.865 -17.263 1.00 1.44 C ATOM 414 CD1 TYR A 27 1.622 9.165 -16.092 1.00 70.34 C ATOM 415 CD2 TYR A 27 1.075 9.625 -18.366 1.00 24.01 C ATOM 416 CE1 TYR A 27 0.584 8.257 -16.022 1.00 32.34 C ATOM 417 CE2 TYR A 27 0.034 8.720 -18.303 1.00 44.24 C ATOM 418 CZ TYR A 27 -0.207 8.038 -17.129 1.00 53.41 C ATOM 419 OH TYR A 27 -1.243 7.134 -17.064 1.00 30.11 O ATOM 0 HA TYR A 27 4.930 10.356 -16.476 1.00 3.14 H new ATOM 0 HB2 TYR A 27 2.989 11.502 -16.456 1.00 75.04 H new ATOM 0 HB3 TYR A 27 2.881 11.499 -18.205 1.00 75.04 H new ATOM 0 HD1 TYR A 27 2.239 9.334 -15.222 1.00 70.34 H new ATOM 0 HD2 TYR A 27 1.262 10.156 -19.288 1.00 24.01 H new ATOM 0 HE1 TYR A 27 0.393 7.721 -15.104 1.00 32.34 H new ATOM 0 HE2 TYR A 27 -0.588 8.547 -19.169 1.00 44.24 H new ATOM 0 HH TYR A 27 -1.702 7.099 -17.929 1.00 30.11 H new ATOM 429 N GLU A 28 4.711 7.912 -16.685 1.00 23.44 N ATOM 430 CA GLU A 28 4.628 6.459 -16.783 1.00 51.35 C ATOM 431 C GLU A 28 3.773 5.886 -15.657 1.00 33.41 C ATOM 432 O GLU A 28 4.178 5.848 -14.494 1.00 3.21 O ATOM 433 CB GLU A 28 6.027 5.843 -16.742 1.00 22.23 C ATOM 434 CG GLU A 28 6.438 5.176 -18.044 1.00 1.52 C ATOM 435 CD GLU A 28 5.600 3.953 -18.363 1.00 21.33 C ATOM 436 OE1 GLU A 28 4.964 3.412 -17.433 1.00 53.44 O ATOM 437 OE2 GLU A 28 5.579 3.537 -19.539 1.00 51.13 O ATOM 0 H GLU A 28 5.142 8.253 -15.825 1.00 23.44 H new ATOM 0 HA GLU A 28 4.158 6.210 -17.734 1.00 51.35 H new ATOM 0 HB2 GLU A 28 6.750 6.621 -16.498 1.00 22.23 H new ATOM 0 HB3 GLU A 28 6.067 5.108 -15.939 1.00 22.23 H new ATOM 0 HG2 GLU A 28 6.351 5.894 -18.859 1.00 1.52 H new ATOM 0 HG3 GLU A 28 7.487 4.887 -17.985 1.00 1.52 H new ATOM 444 N PRO A 29 2.562 5.428 -16.008 1.00 71.22 N ATOM 445 CA PRO A 29 1.625 4.848 -15.041 1.00 52.41 C ATOM 446 C PRO A 29 2.093 3.493 -14.521 1.00 63.53 C ATOM 447 O PRO A 29 2.423 2.598 -15.298 1.00 4.13 O ATOM 448 CB PRO A 29 0.333 4.692 -15.849 1.00 74.25 C ATOM 449 CG PRO A 29 0.783 4.585 -17.265 1.00 73.45 C ATOM 450 CD PRO A 29 2.015 5.442 -17.375 1.00 32.42 C ATOM 0 HA PRO A 29 1.517 5.472 -14.154 1.00 52.41 H new ATOM 0 HB2 PRO A 29 -0.222 3.805 -15.542 1.00 74.25 H new ATOM 0 HB3 PRO A 29 -0.328 5.547 -15.707 1.00 74.25 H new ATOM 0 HG2 PRO A 29 1.003 3.550 -17.527 1.00 73.45 H new ATOM 0 HG3 PRO A 29 0.006 4.929 -17.948 1.00 73.45 H new ATOM 0 HD2 PRO A 29 2.724 5.036 -18.096 1.00 32.42 H new ATOM 0 HD3 PRO A 29 1.773 6.454 -17.701 1.00 32.42 H new ATOM 458 N GLY A 30 2.121 3.350 -13.199 1.00 40.00 N ATOM 459 CA GLY A 30 2.551 2.101 -12.597 1.00 11.11 C ATOM 460 C GLY A 30 3.924 2.205 -11.963 1.00 21.11 C ATOM 461 O GLY A 30 4.611 1.200 -11.781 1.00 3.12 O ATOM 0 H GLY A 30 1.854 4.076 -12.535 1.00 40.00 H new ATOM 0 HA2 GLY A 30 1.827 1.798 -11.841 1.00 11.11 H new ATOM 0 HA3 GLY A 30 2.564 1.320 -13.357 1.00 11.11 H new ATOM 465 N LYS A 31 4.327 3.426 -11.627 1.00 60.44 N ATOM 466 CA LYS A 31 5.628 3.660 -11.010 1.00 0.33 C ATOM 467 C LYS A 31 5.537 4.747 -9.944 1.00 53.44 C ATOM 468 O LYS A 31 5.201 5.893 -10.242 1.00 10.51 O ATOM 469 CB LYS A 31 6.656 4.056 -12.072 1.00 11.12 C ATOM 470 CG LYS A 31 7.845 3.115 -12.148 1.00 62.32 C ATOM 471 CD LYS A 31 9.156 3.880 -12.239 1.00 52.01 C ATOM 472 CE LYS A 31 9.987 3.715 -10.976 1.00 13.22 C ATOM 473 NZ LYS A 31 9.556 4.651 -9.902 1.00 65.44 N ATOM 0 H LYS A 31 3.771 4.269 -11.772 1.00 60.44 H new ATOM 0 HA LYS A 31 5.947 2.734 -10.533 1.00 0.33 H new ATOM 0 HB2 LYS A 31 6.166 4.089 -13.045 1.00 11.12 H new ATOM 0 HB3 LYS A 31 7.014 5.064 -11.861 1.00 11.12 H new ATOM 0 HG2 LYS A 31 7.858 2.472 -11.268 1.00 62.32 H new ATOM 0 HG3 LYS A 31 7.741 2.465 -13.017 1.00 62.32 H new ATOM 0 HD2 LYS A 31 9.725 3.527 -13.099 1.00 52.01 H new ATOM 0 HD3 LYS A 31 8.951 4.938 -12.405 1.00 52.01 H new ATOM 0 HE2 LYS A 31 9.904 2.689 -10.618 1.00 13.22 H new ATOM 0 HE3 LYS A 31 11.038 3.888 -11.208 1.00 13.22 H new ATOM 0 HZ1 LYS A 31 10.147 4.507 -9.058 1.00 65.44 H new ATOM 0 HZ2 LYS A 31 9.659 5.631 -10.234 1.00 65.44 H new ATOM 0 HZ3 LYS A 31 8.560 4.470 -9.662 1.00 65.44 H new ATOM 487 N GLU A 32 5.839 4.381 -8.703 1.00 33.33 N ATOM 488 CA GLU A 32 5.791 5.326 -7.595 1.00 24.31 C ATOM 489 C GLU A 32 6.524 6.617 -7.949 1.00 1.00 C ATOM 490 O GLU A 32 7.604 6.589 -8.539 1.00 30.14 O ATOM 491 CB GLU A 32 6.407 4.706 -6.338 1.00 53.32 C ATOM 492 CG GLU A 32 5.379 4.267 -5.310 1.00 70.23 C ATOM 493 CD GLU A 32 5.084 2.780 -5.378 1.00 45.13 C ATOM 494 OE1 GLU A 32 5.906 1.989 -4.872 1.00 41.40 O ATOM 495 OE2 GLU A 32 4.031 2.410 -5.939 1.00 31.24 O ATOM 0 H GLU A 32 6.120 3.436 -8.440 1.00 33.33 H new ATOM 0 HA GLU A 32 4.745 5.563 -7.399 1.00 24.31 H new ATOM 0 HB2 GLU A 32 7.011 3.845 -6.626 1.00 53.32 H new ATOM 0 HB3 GLU A 32 7.081 5.429 -5.879 1.00 53.32 H new ATOM 0 HG2 GLU A 32 5.739 4.517 -4.312 1.00 70.23 H new ATOM 0 HG3 GLU A 32 4.455 4.824 -5.465 1.00 70.23 H new ATOM 502 N TYR A 33 5.928 7.747 -7.585 1.00 40.52 N ATOM 503 CA TYR A 33 6.521 9.049 -7.867 1.00 44.44 C ATOM 504 C TYR A 33 6.689 9.861 -6.586 1.00 15.41 C ATOM 505 O TYR A 33 5.714 10.349 -6.016 1.00 31.21 O ATOM 506 CB TYR A 33 5.655 9.822 -8.864 1.00 63.43 C ATOM 507 CG TYR A 33 5.716 9.273 -10.271 1.00 43.13 C ATOM 508 CD1 TYR A 33 6.875 9.376 -11.030 1.00 42.25 C ATOM 509 CD2 TYR A 33 4.613 8.650 -10.843 1.00 21.12 C ATOM 510 CE1 TYR A 33 6.934 8.876 -12.316 1.00 63.24 C ATOM 511 CE2 TYR A 33 4.663 8.146 -12.128 1.00 13.15 C ATOM 512 CZ TYR A 33 5.826 8.261 -12.861 1.00 45.31 C ATOM 513 OH TYR A 33 5.881 7.761 -14.141 1.00 11.50 O ATOM 0 H TYR A 33 5.035 7.788 -7.094 1.00 40.52 H new ATOM 0 HA TYR A 33 7.506 8.884 -8.303 1.00 44.44 H new ATOM 0 HB2 TYR A 33 4.620 9.807 -8.522 1.00 63.43 H new ATOM 0 HB3 TYR A 33 5.972 10.865 -8.876 1.00 63.43 H new ATOM 0 HD1 TYR A 33 7.745 9.856 -10.607 1.00 42.25 H new ATOM 0 HD2 TYR A 33 3.701 8.558 -10.272 1.00 21.12 H new ATOM 0 HE1 TYR A 33 7.843 8.966 -12.892 1.00 63.24 H new ATOM 0 HE2 TYR A 33 3.796 7.665 -12.557 1.00 13.15 H new ATOM 0 HH TYR A 33 5.512 6.853 -14.154 1.00 11.50 H new ATOM 523 N ASN A 34 7.933 10.000 -6.141 1.00 23.32 N ATOM 524 CA ASN A 34 8.231 10.752 -4.927 1.00 4.13 C ATOM 525 C ASN A 34 8.193 12.254 -5.194 1.00 12.44 C ATOM 526 O ASN A 34 8.005 12.686 -6.331 1.00 63.23 O ATOM 527 CB ASN A 34 9.602 10.355 -4.379 1.00 33.22 C ATOM 528 CG ASN A 34 9.871 8.868 -4.518 1.00 24.51 C ATOM 529 OD1 ASN A 34 8.952 8.052 -4.458 1.00 32.43 O ATOM 530 ND2 ASN A 34 11.137 8.511 -4.703 1.00 44.23 N ATOM 0 H ASN A 34 8.751 9.602 -6.602 1.00 23.32 H new ATOM 0 HA ASN A 34 7.468 10.513 -4.186 1.00 4.13 H new ATOM 0 HB2 ASN A 34 10.376 10.913 -4.906 1.00 33.22 H new ATOM 0 HB3 ASN A 34 9.666 10.637 -3.328 1.00 33.22 H new ATOM 0 HD21 ASN A 34 11.380 7.525 -4.802 1.00 44.23 H new ATOM 0 HD22 ASN A 34 11.866 9.223 -4.746 1.00 44.23 H new ATOM 537 N GLN A 35 8.373 13.042 -4.139 1.00 11.42 N ATOM 538 CA GLN A 35 8.359 14.495 -4.260 1.00 74.23 C ATOM 539 C GLN A 35 9.563 14.985 -5.057 1.00 72.02 C ATOM 540 O GLN A 35 10.698 14.586 -4.797 1.00 53.32 O ATOM 541 CB GLN A 35 8.351 15.143 -2.875 1.00 41.13 C ATOM 542 CG GLN A 35 9.711 15.146 -2.197 1.00 23.23 C ATOM 543 CD GLN A 35 10.260 13.748 -1.984 1.00 42.24 C ATOM 544 OE1 GLN A 35 11.354 13.422 -2.446 1.00 50.33 O ATOM 545 NE2 GLN A 35 9.502 12.914 -1.282 1.00 63.40 N ATOM 0 H GLN A 35 8.530 12.699 -3.191 1.00 11.42 H new ATOM 0 HA GLN A 35 7.452 14.782 -4.792 1.00 74.23 H new ATOM 0 HB2 GLN A 35 7.997 16.170 -2.966 1.00 41.13 H new ATOM 0 HB3 GLN A 35 7.639 14.615 -2.240 1.00 41.13 H new ATOM 0 HG2 GLN A 35 10.413 15.720 -2.802 1.00 23.23 H new ATOM 0 HG3 GLN A 35 9.632 15.652 -1.235 1.00 23.23 H new ATOM 0 HE21 GLN A 35 8.602 13.227 -0.918 1.00 63.40 H new ATOM 0 HE22 GLN A 35 9.820 11.961 -1.107 1.00 63.40 H new ATOM 554 N GLY A 36 9.308 15.855 -6.031 1.00 31.20 N ATOM 555 CA GLY A 36 10.381 16.385 -6.851 1.00 61.22 C ATOM 556 C GLY A 36 10.440 15.735 -8.219 1.00 70.45 C ATOM 557 O GLY A 36 11.023 16.290 -9.152 1.00 33.33 O ATOM 0 H GLY A 36 8.378 16.201 -6.266 1.00 31.20 H new ATOM 0 HA2 GLY A 36 10.247 17.460 -6.969 1.00 61.22 H new ATOM 0 HA3 GLY A 36 11.332 16.236 -6.340 1.00 61.22 H new ATOM 561 N ASP A 37 9.839 14.558 -8.339 1.00 51.14 N ATOM 562 CA ASP A 37 9.826 13.831 -9.604 1.00 75.40 C ATOM 563 C ASP A 37 9.167 14.660 -10.701 1.00 3.04 C ATOM 564 O ASP A 37 8.095 15.233 -10.499 1.00 2.43 O ATOM 565 CB ASP A 37 9.093 12.499 -9.443 1.00 34.31 C ATOM 566 CG ASP A 37 7.909 12.372 -10.381 1.00 45.13 C ATOM 567 OD1 ASP A 37 8.109 11.936 -11.533 1.00 42.55 O ATOM 568 OD2 ASP A 37 6.782 12.712 -9.963 1.00 64.20 O ATOM 0 H ASP A 37 9.354 14.086 -7.576 1.00 51.14 H new ATOM 0 HA ASP A 37 10.859 13.636 -9.893 1.00 75.40 H new ATOM 0 HB2 ASP A 37 9.789 11.680 -9.628 1.00 34.31 H new ATOM 0 HB3 ASP A 37 8.749 12.399 -8.413 1.00 34.31 H new ATOM 573 N ILE A 38 9.812 14.721 -11.860 1.00 73.44 N ATOM 574 CA ILE A 38 9.289 15.480 -12.988 1.00 5.12 C ATOM 575 C ILE A 38 9.111 14.591 -14.213 1.00 51.53 C ATOM 576 O ILE A 38 10.011 13.835 -14.582 1.00 25.24 O ATOM 577 CB ILE A 38 10.211 16.658 -13.352 1.00 24.34 C ATOM 578 CG1 ILE A 38 10.372 17.597 -12.154 1.00 60.25 C ATOM 579 CG2 ILE A 38 9.659 17.412 -14.552 1.00 63.44 C ATOM 580 CD1 ILE A 38 11.325 18.744 -12.409 1.00 33.32 C ATOM 0 H ILE A 38 10.700 14.253 -12.043 1.00 73.44 H new ATOM 0 HA ILE A 38 8.319 15.871 -12.681 1.00 5.12 H new ATOM 0 HB ILE A 38 11.192 16.264 -13.616 1.00 24.34 H new ATOM 0 HG12 ILE A 38 9.396 18.000 -11.884 1.00 60.25 H new ATOM 0 HG13 ILE A 38 10.728 17.023 -11.298 1.00 60.25 H new ATOM 0 HG21 ILE A 38 10.322 18.242 -14.797 1.00 63.44 H new ATOM 0 HG22 ILE A 38 9.591 16.738 -15.406 1.00 63.44 H new ATOM 0 HG23 ILE A 38 8.668 17.798 -14.315 1.00 63.44 H new ATOM 0 HD11 ILE A 38 11.390 19.368 -11.518 1.00 33.32 H new ATOM 0 HD12 ILE A 38 12.313 18.350 -12.649 1.00 33.32 H new ATOM 0 HD13 ILE A 38 10.960 19.342 -13.244 1.00 33.32 H new ATOM 592 N VAL A 39 7.944 14.688 -14.844 1.00 53.13 N ATOM 593 CA VAL A 39 7.650 13.895 -16.032 1.00 2.15 C ATOM 594 C VAL A 39 6.870 14.710 -17.057 1.00 15.20 C ATOM 595 O VAL A 39 6.083 15.585 -16.699 1.00 44.55 O ATOM 596 CB VAL A 39 6.843 12.631 -15.677 1.00 23.33 C ATOM 597 CG1 VAL A 39 7.544 11.840 -14.582 1.00 42.12 C ATOM 598 CG2 VAL A 39 5.429 13.003 -15.255 1.00 24.13 C ATOM 0 H VAL A 39 7.188 15.307 -14.552 1.00 53.13 H new ATOM 0 HA VAL A 39 8.608 13.598 -16.460 1.00 2.15 H new ATOM 0 HB VAL A 39 6.779 12.001 -16.564 1.00 23.33 H new ATOM 0 HG11 VAL A 39 6.960 10.951 -14.344 1.00 42.12 H new ATOM 0 HG12 VAL A 39 8.535 11.542 -14.926 1.00 42.12 H new ATOM 0 HG13 VAL A 39 7.641 12.460 -13.690 1.00 42.12 H new ATOM 0 HG21 VAL A 39 4.873 12.098 -15.008 1.00 24.13 H new ATOM 0 HG22 VAL A 39 5.469 13.654 -14.382 1.00 24.13 H new ATOM 0 HG23 VAL A 39 4.930 13.523 -16.073 1.00 24.13 H new ATOM 608 N GLU A 40 7.095 14.415 -18.334 1.00 42.32 N ATOM 609 CA GLU A 40 6.413 15.122 -19.412 1.00 71.21 C ATOM 610 C GLU A 40 5.056 14.489 -19.704 1.00 42.33 C ATOM 611 O GLU A 40 4.884 13.277 -19.578 1.00 23.14 O ATOM 612 CB GLU A 40 7.273 15.119 -20.677 1.00 42.34 C ATOM 613 CG GLU A 40 6.564 15.685 -21.897 1.00 34.11 C ATOM 614 CD GLU A 40 7.437 15.674 -23.137 1.00 33.33 C ATOM 615 OE1 GLU A 40 8.396 14.874 -23.179 1.00 41.33 O ATOM 616 OE2 GLU A 40 7.161 16.462 -24.064 1.00 61.10 O ATOM 0 H GLU A 40 7.743 13.692 -18.647 1.00 42.32 H new ATOM 0 HA GLU A 40 6.253 16.152 -19.093 1.00 71.21 H new ATOM 0 HB2 GLU A 40 8.178 15.698 -20.492 1.00 42.34 H new ATOM 0 HB3 GLU A 40 7.586 14.097 -20.891 1.00 42.34 H new ATOM 0 HG2 GLU A 40 5.660 15.106 -22.088 1.00 34.11 H new ATOM 0 HG3 GLU A 40 6.249 16.707 -21.688 1.00 34.11 H new ATOM 623 N TYR A 41 4.096 15.319 -20.096 1.00 21.01 N ATOM 624 CA TYR A 41 2.752 14.842 -20.404 1.00 63.45 C ATOM 625 C TYR A 41 2.096 15.715 -21.469 1.00 12.43 C ATOM 626 O TYR A 41 1.841 16.898 -21.249 1.00 31.41 O ATOM 627 CB TYR A 41 1.892 14.828 -19.139 1.00 51.21 C ATOM 628 CG TYR A 41 0.548 14.161 -19.330 1.00 32.11 C ATOM 629 CD1 TYR A 41 0.435 12.777 -19.364 1.00 11.31 C ATOM 630 CD2 TYR A 41 -0.610 14.917 -19.474 1.00 53.11 C ATOM 631 CE1 TYR A 41 -0.791 12.164 -19.537 1.00 51.43 C ATOM 632 CE2 TYR A 41 -1.840 14.312 -19.648 1.00 11.33 C ATOM 633 CZ TYR A 41 -1.925 12.935 -19.680 1.00 24.31 C ATOM 634 OH TYR A 41 -3.148 12.329 -19.852 1.00 21.12 O ATOM 0 H TYR A 41 4.223 16.325 -20.208 1.00 21.01 H new ATOM 0 HA TYR A 41 2.833 13.827 -20.792 1.00 63.45 H new ATOM 0 HB2 TYR A 41 2.435 14.313 -18.346 1.00 51.21 H new ATOM 0 HB3 TYR A 41 1.735 15.853 -18.804 1.00 51.21 H new ATOM 0 HD1 TYR A 41 1.321 12.169 -19.253 1.00 11.31 H new ATOM 0 HD2 TYR A 41 -0.547 15.995 -19.449 1.00 53.11 H new ATOM 0 HE1 TYR A 41 -0.861 11.086 -19.560 1.00 51.43 H new ATOM 0 HE2 TYR A 41 -2.730 14.914 -19.758 1.00 11.33 H new ATOM 0 HH TYR A 41 -3.844 13.014 -19.936 1.00 21.12 H new ATOM 644 N ASN A 42 1.823 15.120 -22.627 1.00 61.41 N ATOM 645 CA ASN A 42 1.195 15.841 -23.728 1.00 61.54 C ATOM 646 C ASN A 42 1.993 17.093 -24.083 1.00 41.11 C ATOM 647 O ASN A 42 1.439 18.077 -24.571 1.00 52.34 O ATOM 648 CB ASN A 42 -0.240 16.224 -23.361 1.00 42.11 C ATOM 649 CG ASN A 42 -1.164 15.024 -23.315 1.00 50.40 C ATOM 650 OD1 ASN A 42 -0.834 13.951 -23.820 1.00 75.42 O ATOM 651 ND2 ASN A 42 -2.332 15.199 -22.706 1.00 31.40 N ATOM 0 H ASN A 42 2.027 14.141 -22.826 1.00 61.41 H new ATOM 0 HA ASN A 42 1.177 15.184 -24.598 1.00 61.54 H new ATOM 0 HB2 ASN A 42 -0.244 16.720 -22.390 1.00 42.11 H new ATOM 0 HB3 ASN A 42 -0.618 16.943 -24.088 1.00 42.11 H new ATOM 0 HD21 ASN A 42 -2.995 14.427 -22.644 1.00 31.40 H new ATOM 0 HD22 ASN A 42 -2.565 16.106 -22.301 1.00 31.40 H new ATOM 658 N GLY A 43 3.298 17.047 -23.833 1.00 1.21 N ATOM 659 CA GLY A 43 4.151 18.183 -24.133 1.00 2.42 C ATOM 660 C GLY A 43 4.224 19.171 -22.986 1.00 71.32 C ATOM 661 O GLY A 43 4.592 20.330 -23.178 1.00 23.21 O ATOM 0 H GLY A 43 3.780 16.244 -23.428 1.00 1.21 H new ATOM 0 HA2 GLY A 43 5.155 17.828 -24.367 1.00 2.42 H new ATOM 0 HA3 GLY A 43 3.776 18.690 -25.022 1.00 2.42 H new ATOM 665 N LYS A 44 3.872 18.714 -21.789 1.00 35.22 N ATOM 666 CA LYS A 44 3.900 19.565 -20.605 1.00 12.34 C ATOM 667 C LYS A 44 4.969 19.098 -19.623 1.00 15.42 C ATOM 668 O LYS A 44 5.714 18.156 -19.902 1.00 4.41 O ATOM 669 CB LYS A 44 2.531 19.566 -19.922 1.00 44.11 C ATOM 670 CG LYS A 44 1.435 20.205 -20.757 1.00 4.22 C ATOM 671 CD LYS A 44 0.488 21.028 -19.899 1.00 0.32 C ATOM 672 CE LYS A 44 0.042 22.292 -20.616 1.00 44.24 C ATOM 673 NZ LYS A 44 -1.374 22.203 -21.071 1.00 30.52 N ATOM 0 H LYS A 44 3.564 17.758 -21.613 1.00 35.22 H new ATOM 0 HA LYS A 44 4.143 20.579 -20.923 1.00 12.34 H new ATOM 0 HB2 LYS A 44 2.248 18.539 -19.692 1.00 44.11 H new ATOM 0 HB3 LYS A 44 2.608 20.096 -18.973 1.00 44.11 H new ATOM 0 HG2 LYS A 44 1.882 20.842 -21.520 1.00 4.22 H new ATOM 0 HG3 LYS A 44 0.874 19.429 -21.278 1.00 4.22 H new ATOM 0 HD2 LYS A 44 -0.385 20.428 -19.640 1.00 0.32 H new ATOM 0 HD3 LYS A 44 0.981 21.294 -18.964 1.00 0.32 H new ATOM 0 HE2 LYS A 44 0.156 23.147 -19.949 1.00 44.24 H new ATOM 0 HE3 LYS A 44 0.689 22.469 -21.475 1.00 44.24 H new ATOM 0 HZ1 LYS A 44 -1.639 23.084 -21.555 1.00 30.52 H new ATOM 0 HZ2 LYS A 44 -1.478 21.403 -21.727 1.00 30.52 H new ATOM 0 HZ3 LYS A 44 -1.994 22.059 -20.249 1.00 30.52 H new ATOM 687 N LEU A 45 5.040 19.760 -18.474 1.00 12.01 N ATOM 688 CA LEU A 45 6.018 19.411 -17.450 1.00 31.52 C ATOM 689 C LEU A 45 5.433 19.594 -16.052 1.00 54.51 C ATOM 690 O LEU A 45 5.173 20.717 -15.620 1.00 0.45 O ATOM 691 CB LEU A 45 7.275 20.269 -17.604 1.00 34.34 C ATOM 692 CG LEU A 45 8.292 19.788 -18.641 1.00 62.10 C ATOM 693 CD1 LEU A 45 9.482 20.734 -18.700 1.00 21.03 C ATOM 694 CD2 LEU A 45 8.750 18.372 -18.322 1.00 71.41 C ATOM 0 H LEU A 45 4.432 20.541 -18.228 1.00 12.01 H new ATOM 0 HA LEU A 45 6.283 18.362 -17.579 1.00 31.52 H new ATOM 0 HB2 LEU A 45 6.970 21.282 -17.866 1.00 34.34 H new ATOM 0 HB3 LEU A 45 7.772 20.327 -16.636 1.00 34.34 H new ATOM 0 HG LEU A 45 7.810 19.781 -19.619 1.00 62.10 H new ATOM 0 HD11 LEU A 45 10.195 20.376 -19.443 1.00 21.03 H new ATOM 0 HD12 LEU A 45 9.140 21.732 -18.976 1.00 21.03 H new ATOM 0 HD13 LEU A 45 9.964 20.773 -17.723 1.00 21.03 H new ATOM 0 HD21 LEU A 45 9.473 18.046 -19.070 1.00 71.41 H new ATOM 0 HD22 LEU A 45 9.214 18.353 -17.336 1.00 71.41 H new ATOM 0 HD23 LEU A 45 7.891 17.701 -18.331 1.00 71.41 H new ATOM 706 N TYR A 46 5.230 18.484 -15.353 1.00 25.32 N ATOM 707 CA TYR A 46 4.675 18.521 -14.005 1.00 62.30 C ATOM 708 C TYR A 46 5.680 17.991 -12.986 1.00 74.24 C ATOM 709 O TYR A 46 6.576 17.217 -13.326 1.00 21.54 O ATOM 710 CB TYR A 46 3.385 17.702 -13.938 1.00 64.12 C ATOM 711 CG TYR A 46 2.320 18.171 -14.904 1.00 21.02 C ATOM 712 CD1 TYR A 46 1.415 19.161 -14.542 1.00 62.15 C ATOM 713 CD2 TYR A 46 2.218 17.623 -16.176 1.00 2.25 C ATOM 714 CE1 TYR A 46 0.440 19.593 -15.421 1.00 11.12 C ATOM 715 CE2 TYR A 46 1.247 18.049 -17.062 1.00 21.44 C ATOM 716 CZ TYR A 46 0.360 19.035 -16.679 1.00 32.04 C ATOM 717 OH TYR A 46 -0.609 19.461 -17.558 1.00 10.24 O ATOM 0 H TYR A 46 5.441 17.547 -15.697 1.00 25.32 H new ATOM 0 HA TYR A 46 4.451 19.560 -13.761 1.00 62.30 H new ATOM 0 HB2 TYR A 46 3.617 16.657 -14.145 1.00 64.12 H new ATOM 0 HB3 TYR A 46 2.989 17.746 -12.924 1.00 64.12 H new ATOM 0 HD1 TYR A 46 1.474 19.600 -13.557 1.00 62.15 H new ATOM 0 HD2 TYR A 46 2.910 16.850 -16.478 1.00 2.25 H new ATOM 0 HE1 TYR A 46 -0.256 20.364 -15.124 1.00 11.12 H new ATOM 0 HE2 TYR A 46 1.182 17.613 -18.048 1.00 21.44 H new ATOM 0 HH TYR A 46 -0.822 20.401 -17.380 1.00 10.24 H new ATOM 727 N LYS A 47 5.525 18.412 -11.736 1.00 42.22 N ATOM 728 CA LYS A 47 6.416 17.981 -10.666 1.00 32.31 C ATOM 729 C LYS A 47 5.622 17.552 -9.437 1.00 15.24 C ATOM 730 O LYS A 47 4.888 18.346 -8.852 1.00 25.00 O ATOM 731 CB LYS A 47 7.383 19.107 -10.294 1.00 60.33 C ATOM 732 CG LYS A 47 8.194 18.823 -9.041 1.00 50.33 C ATOM 733 CD LYS A 47 9.585 19.428 -9.129 1.00 71.52 C ATOM 734 CE LYS A 47 9.733 20.622 -8.199 1.00 71.31 C ATOM 735 NZ LYS A 47 10.883 21.486 -8.584 1.00 45.05 N ATOM 0 H LYS A 47 4.789 19.053 -11.439 1.00 42.22 H new ATOM 0 HA LYS A 47 6.987 17.125 -11.026 1.00 32.31 H new ATOM 0 HB2 LYS A 47 8.065 19.279 -11.127 1.00 60.33 H new ATOM 0 HB3 LYS A 47 6.817 20.028 -10.150 1.00 60.33 H new ATOM 0 HG2 LYS A 47 7.675 19.226 -8.171 1.00 50.33 H new ATOM 0 HG3 LYS A 47 8.273 17.746 -8.894 1.00 50.33 H new ATOM 0 HD2 LYS A 47 10.328 18.673 -8.874 1.00 71.52 H new ATOM 0 HD3 LYS A 47 9.784 19.738 -10.155 1.00 71.52 H new ATOM 0 HE2 LYS A 47 8.816 21.210 -8.215 1.00 71.31 H new ATOM 0 HE3 LYS A 47 9.869 20.271 -7.176 1.00 71.31 H new ATOM 0 HZ1 LYS A 47 10.950 22.289 -7.926 1.00 45.05 H new ATOM 0 HZ2 LYS A 47 11.762 20.932 -8.545 1.00 45.05 H new ATOM 0 HZ3 LYS A 47 10.741 21.842 -9.551 1.00 45.05 H new ATOM 749 N ALA A 48 5.775 16.289 -9.051 1.00 23.03 N ATOM 750 CA ALA A 48 5.074 15.755 -7.889 1.00 62.52 C ATOM 751 C ALA A 48 5.444 16.523 -6.624 1.00 0.41 C ATOM 752 O ALA A 48 6.595 16.505 -6.189 1.00 65.52 O ATOM 753 CB ALA A 48 5.384 14.275 -7.720 1.00 21.43 C ATOM 0 H ALA A 48 6.378 15.617 -9.526 1.00 23.03 H new ATOM 0 HA ALA A 48 4.003 15.874 -8.055 1.00 62.52 H new ATOM 0 HB1 ALA A 48 4.854 13.889 -6.849 1.00 21.43 H new ATOM 0 HB2 ALA A 48 5.063 13.732 -8.609 1.00 21.43 H new ATOM 0 HB3 ALA A 48 6.457 14.142 -7.581 1.00 21.43 H new ATOM 759 N LYS A 49 4.460 17.198 -6.039 1.00 62.44 N ATOM 760 CA LYS A 49 4.681 17.973 -4.824 1.00 74.20 C ATOM 761 C LYS A 49 5.116 17.070 -3.674 1.00 2.04 C ATOM 762 O LYS A 49 6.080 17.366 -2.969 1.00 74.42 O ATOM 763 CB LYS A 49 3.408 18.730 -4.439 1.00 61.40 C ATOM 764 CG LYS A 49 2.908 19.670 -5.522 1.00 40.22 C ATOM 765 CD LYS A 49 1.678 20.438 -5.070 1.00 41.21 C ATOM 766 CE LYS A 49 1.546 21.762 -5.806 1.00 11.31 C ATOM 767 NZ LYS A 49 0.900 22.805 -4.961 1.00 54.22 N ATOM 0 H LYS A 49 3.502 17.224 -6.387 1.00 62.44 H new ATOM 0 HA LYS A 49 5.478 18.690 -5.020 1.00 74.20 H new ATOM 0 HB2 LYS A 49 2.624 18.010 -4.204 1.00 61.40 H new ATOM 0 HB3 LYS A 49 3.597 19.303 -3.531 1.00 61.40 H new ATOM 0 HG2 LYS A 49 3.698 20.372 -5.789 1.00 40.22 H new ATOM 0 HG3 LYS A 49 2.672 19.099 -6.420 1.00 40.22 H new ATOM 0 HD2 LYS A 49 0.787 19.834 -5.243 1.00 41.21 H new ATOM 0 HD3 LYS A 49 1.736 20.621 -3.997 1.00 41.21 H new ATOM 0 HE2 LYS A 49 2.533 22.105 -6.115 1.00 11.31 H new ATOM 0 HE3 LYS A 49 0.960 21.616 -6.714 1.00 11.31 H new ATOM 0 HZ1 LYS A 49 0.829 23.692 -5.499 1.00 54.22 H new ATOM 0 HZ2 LYS A 49 -0.052 22.489 -4.687 1.00 54.22 H new ATOM 0 HZ3 LYS A 49 1.472 22.963 -4.107 1.00 54.22 H new ATOM 781 N TYR A 50 4.398 15.967 -3.491 1.00 23.42 N ATOM 782 CA TYR A 50 4.709 15.020 -2.426 1.00 61.31 C ATOM 783 C TYR A 50 4.466 13.586 -2.884 1.00 3.14 C ATOM 784 O TYR A 50 3.975 13.350 -3.988 1.00 72.23 O ATOM 785 CB TYR A 50 3.867 15.322 -1.185 1.00 10.44 C ATOM 786 CG TYR A 50 2.430 14.868 -1.305 1.00 5.50 C ATOM 787 CD1 TYR A 50 1.587 15.408 -2.268 1.00 53.54 C ATOM 788 CD2 TYR A 50 1.913 13.899 -0.453 1.00 14.11 C ATOM 789 CE1 TYR A 50 0.273 14.997 -2.381 1.00 71.12 C ATOM 790 CE2 TYR A 50 0.601 13.481 -0.559 1.00 52.11 C ATOM 791 CZ TYR A 50 -0.216 14.034 -1.524 1.00 34.23 C ATOM 792 OH TYR A 50 -1.524 13.621 -1.633 1.00 73.11 O ATOM 0 H TYR A 50 3.597 15.707 -4.066 1.00 23.42 H new ATOM 0 HA TYR A 50 5.764 15.127 -2.175 1.00 61.31 H new ATOM 0 HB2 TYR A 50 4.322 14.838 -0.321 1.00 10.44 H new ATOM 0 HB3 TYR A 50 3.886 16.395 -0.995 1.00 10.44 H new ATOM 0 HD1 TYR A 50 1.966 16.163 -2.941 1.00 53.54 H new ATOM 0 HD2 TYR A 50 2.548 13.465 0.305 1.00 14.11 H new ATOM 0 HE1 TYR A 50 -0.368 15.428 -3.136 1.00 71.12 H new ATOM 0 HE2 TYR A 50 0.216 12.725 0.110 1.00 52.11 H new ATOM 0 HH TYR A 50 -1.709 12.937 -0.956 1.00 73.11 H new ATOM 802 N TRP A 51 4.810 12.632 -2.026 1.00 73.44 N ATOM 803 CA TRP A 51 4.629 11.220 -2.342 1.00 31.04 C ATOM 804 C TRP A 51 3.207 10.946 -2.817 1.00 53.20 C ATOM 805 O TRP A 51 2.250 11.064 -2.051 1.00 31.43 O ATOM 806 CB TRP A 51 4.945 10.358 -1.117 1.00 40.44 C ATOM 807 CG TRP A 51 5.649 9.080 -1.457 1.00 22.32 C ATOM 808 CD1 TRP A 51 6.955 8.938 -1.832 1.00 42.43 C ATOM 809 CD2 TRP A 51 5.086 7.764 -1.452 1.00 31.20 C ATOM 810 NE1 TRP A 51 7.236 7.613 -2.062 1.00 31.40 N ATOM 811 CE2 TRP A 51 6.107 6.872 -1.835 1.00 23.10 C ATOM 812 CE3 TRP A 51 3.819 7.251 -1.159 1.00 61.32 C ATOM 813 CZ2 TRP A 51 5.898 5.499 -1.933 1.00 20.23 C ATOM 814 CZ3 TRP A 51 3.613 5.888 -1.258 1.00 52.21 C ATOM 815 CH2 TRP A 51 4.648 5.025 -1.642 1.00 3.04 C ATOM 0 H TRP A 51 5.215 12.810 -1.107 1.00 73.44 H new ATOM 0 HA TRP A 51 5.317 10.963 -3.147 1.00 31.04 H new ATOM 0 HB2 TRP A 51 5.563 10.932 -0.427 1.00 40.44 H new ATOM 0 HB3 TRP A 51 4.016 10.126 -0.596 1.00 40.44 H new ATOM 0 HD1 TRP A 51 7.662 9.748 -1.933 1.00 42.43 H new ATOM 0 HE1 TRP A 51 8.140 7.241 -2.355 1.00 31.40 H new ATOM 0 HE3 TRP A 51 3.016 7.908 -0.861 1.00 61.32 H new ATOM 0 HZ2 TRP A 51 6.694 4.832 -2.228 1.00 20.23 H new ATOM 0 HZ3 TRP A 51 2.638 5.481 -1.036 1.00 52.21 H new ATOM 0 HH2 TRP A 51 4.455 3.965 -1.710 1.00 3.04 H new ATOM 826 N THR A 52 3.073 10.580 -4.089 1.00 22.14 N ATOM 827 CA THR A 52 1.767 10.290 -4.667 1.00 24.10 C ATOM 828 C THR A 52 1.900 9.465 -5.941 1.00 34.15 C ATOM 829 O THR A 52 2.907 9.549 -6.646 1.00 51.51 O ATOM 830 CB THR A 52 0.994 11.584 -4.986 1.00 73.15 C ATOM 831 OG1 THR A 52 1.007 12.456 -3.850 1.00 54.44 O ATOM 832 CG2 THR A 52 -0.442 11.275 -5.379 1.00 34.11 C ATOM 0 H THR A 52 3.853 10.478 -4.738 1.00 22.14 H new ATOM 0 HA THR A 52 1.213 9.718 -3.923 1.00 24.10 H new ATOM 0 HB THR A 52 1.485 12.076 -5.826 1.00 73.15 H new ATOM 0 HG1 THR A 52 1.096 11.925 -3.031 1.00 54.44 H new ATOM 0 HG21 THR A 52 -0.967 12.204 -5.599 1.00 34.11 H new ATOM 0 HG22 THR A 52 -0.448 10.637 -6.262 1.00 34.11 H new ATOM 0 HG23 THR A 52 -0.942 10.762 -4.557 1.00 34.11 H new ATOM 840 N THR A 53 0.879 8.664 -6.232 1.00 53.21 N ATOM 841 CA THR A 53 0.883 7.822 -7.421 1.00 73.32 C ATOM 842 C THR A 53 -0.398 8.003 -8.228 1.00 22.32 C ATOM 843 O THR A 53 -1.469 7.554 -7.820 1.00 74.33 O ATOM 844 CB THR A 53 1.039 6.333 -7.055 1.00 43.12 C ATOM 845 OG1 THR A 53 -0.114 5.883 -6.335 1.00 61.30 O ATOM 846 CG2 THR A 53 2.287 6.111 -6.216 1.00 24.53 C ATOM 0 H THR A 53 0.039 8.581 -5.660 1.00 53.21 H new ATOM 0 HA THR A 53 1.736 8.132 -8.024 1.00 73.32 H new ATOM 0 HB THR A 53 1.136 5.762 -7.978 1.00 43.12 H new ATOM 0 HG1 THR A 53 -0.842 6.530 -6.445 1.00 61.30 H new ATOM 0 HG21 THR A 53 2.376 5.053 -5.970 1.00 24.53 H new ATOM 0 HG22 THR A 53 3.165 6.428 -6.779 1.00 24.53 H new ATOM 0 HG23 THR A 53 2.216 6.693 -5.297 1.00 24.53 H new ATOM 854 N SER A 54 -0.281 8.665 -9.375 1.00 33.10 N ATOM 855 CA SER A 54 -1.431 8.908 -10.238 1.00 62.42 C ATOM 856 C SER A 54 -1.036 9.760 -11.441 1.00 24.23 C ATOM 857 O SER A 54 -0.100 10.558 -11.388 1.00 3.20 O ATOM 858 CB SER A 54 -2.547 9.600 -9.452 1.00 70.52 C ATOM 859 OG SER A 54 -3.258 10.511 -10.272 1.00 54.22 O ATOM 0 H SER A 54 0.598 9.042 -9.728 1.00 33.10 H new ATOM 0 HA SER A 54 -1.794 7.946 -10.600 1.00 62.42 H new ATOM 0 HB2 SER A 54 -3.233 8.853 -9.054 1.00 70.52 H new ATOM 0 HB3 SER A 54 -2.122 10.129 -8.599 1.00 70.52 H new ATOM 0 HG SER A 54 -3.966 10.939 -9.747 1.00 54.22 H new ATOM 865 N PRO A 55 -1.767 9.587 -12.552 1.00 22.42 N ATOM 866 CA PRO A 55 -1.514 10.330 -13.790 1.00 61.01 C ATOM 867 C PRO A 55 -1.875 11.807 -13.664 1.00 14.24 C ATOM 868 O PRO A 55 -2.717 12.197 -12.854 1.00 52.22 O ATOM 869 CB PRO A 55 -2.424 9.642 -14.810 1.00 22.54 C ATOM 870 CG PRO A 55 -3.521 9.045 -13.996 1.00 72.21 C ATOM 871 CD PRO A 55 -2.897 8.653 -12.685 1.00 52.45 C ATOM 0 HA PRO A 55 -0.459 10.318 -14.064 1.00 61.01 H new ATOM 0 HB2 PRO A 55 -2.813 10.354 -15.537 1.00 22.54 H new ATOM 0 HB3 PRO A 55 -1.885 8.878 -15.370 1.00 22.54 H new ATOM 0 HG2 PRO A 55 -4.329 9.761 -13.845 1.00 72.21 H new ATOM 0 HG3 PRO A 55 -3.952 8.179 -14.498 1.00 72.21 H new ATOM 0 HD2 PRO A 55 -3.601 8.754 -11.859 1.00 52.45 H new ATOM 0 HD3 PRO A 55 -2.562 7.616 -12.694 1.00 52.45 H new ATOM 879 N PRO A 56 -1.226 12.647 -14.483 1.00 42.02 N ATOM 880 CA PRO A 56 -1.464 14.093 -14.482 1.00 43.32 C ATOM 881 C PRO A 56 -2.837 14.456 -15.039 1.00 75.43 C ATOM 882 O PRO A 56 -3.253 13.938 -16.075 1.00 10.23 O ATOM 883 CB PRO A 56 -0.359 14.635 -15.392 1.00 71.54 C ATOM 884 CG PRO A 56 -0.015 13.497 -16.291 1.00 25.02 C ATOM 885 CD PRO A 56 -0.210 12.251 -15.472 1.00 53.32 C ATOM 0 HA PRO A 56 -1.448 14.507 -13.474 1.00 43.32 H new ATOM 0 HB2 PRO A 56 -0.703 15.499 -15.961 1.00 71.54 H new ATOM 0 HB3 PRO A 56 0.507 14.958 -14.814 1.00 71.54 H new ATOM 0 HG2 PRO A 56 -0.655 13.489 -17.173 1.00 25.02 H new ATOM 0 HG3 PRO A 56 1.013 13.575 -16.644 1.00 25.02 H new ATOM 0 HD2 PRO A 56 -0.550 11.417 -16.085 1.00 53.32 H new ATOM 0 HD3 PRO A 56 0.717 11.937 -14.992 1.00 53.32 H new ATOM 893 N SER A 57 -3.536 15.348 -14.345 1.00 21.40 N ATOM 894 CA SER A 57 -4.864 15.777 -14.768 1.00 73.42 C ATOM 895 C SER A 57 -5.458 16.766 -13.771 1.00 41.43 C ATOM 896 O SER A 57 -5.593 17.954 -14.065 1.00 1.34 O ATOM 897 CB SER A 57 -5.789 14.568 -14.918 1.00 74.33 C ATOM 898 OG SER A 57 -5.912 14.185 -16.278 1.00 21.50 O ATOM 0 H SER A 57 -3.205 15.788 -13.487 1.00 21.40 H new ATOM 0 HA SER A 57 -4.769 16.274 -15.733 1.00 73.42 H new ATOM 0 HB2 SER A 57 -5.399 13.733 -14.336 1.00 74.33 H new ATOM 0 HB3 SER A 57 -6.773 14.806 -14.514 1.00 74.33 H new ATOM 0 HG SER A 57 -5.024 13.994 -16.646 1.00 21.50 H new ATOM 904 N ASP A 58 -5.812 16.268 -12.592 1.00 13.15 N ATOM 905 CA ASP A 58 -6.392 17.107 -11.550 1.00 62.11 C ATOM 906 C ASP A 58 -5.848 16.723 -10.178 1.00 5.12 C ATOM 907 O ASP A 58 -6.052 15.603 -9.710 1.00 24.25 O ATOM 908 CB ASP A 58 -7.917 16.988 -11.560 1.00 22.21 C ATOM 909 CG ASP A 58 -8.549 17.545 -10.299 1.00 12.24 C ATOM 910 OD1 ASP A 58 -8.349 18.744 -10.015 1.00 70.42 O ATOM 911 OD2 ASP A 58 -9.244 16.781 -9.596 1.00 71.44 O ATOM 0 H ASP A 58 -5.707 15.287 -12.334 1.00 13.15 H new ATOM 0 HA ASP A 58 -6.115 18.141 -11.754 1.00 62.11 H new ATOM 0 HB2 ASP A 58 -8.314 17.517 -12.426 1.00 22.21 H new ATOM 0 HB3 ASP A 58 -8.196 15.940 -11.671 1.00 22.21 H new ATOM 916 N ASP A 59 -5.155 17.658 -9.539 1.00 63.30 N ATOM 917 CA ASP A 59 -4.581 17.418 -8.220 1.00 64.43 C ATOM 918 C ASP A 59 -5.311 18.230 -7.154 1.00 52.40 C ATOM 919 O ASP A 59 -4.869 19.304 -6.745 1.00 21.14 O ATOM 920 CB ASP A 59 -3.092 17.771 -8.216 1.00 12.32 C ATOM 921 CG ASP A 59 -2.761 18.896 -9.176 1.00 44.35 C ATOM 922 OD1 ASP A 59 -2.595 18.617 -10.383 1.00 65.02 O ATOM 923 OD2 ASP A 59 -2.668 20.056 -8.722 1.00 1.25 O ATOM 0 H ASP A 59 -4.977 18.590 -9.913 1.00 63.30 H new ATOM 0 HA ASP A 59 -4.696 16.359 -7.988 1.00 64.43 H new ATOM 0 HB2 ASP A 59 -2.792 18.058 -7.208 1.00 12.32 H new ATOM 0 HB3 ASP A 59 -2.512 16.888 -8.482 1.00 12.32 H new ATOM 928 N PRO A 60 -6.456 17.706 -6.693 1.00 55.12 N ATOM 929 CA PRO A 60 -7.273 18.365 -5.669 1.00 72.24 C ATOM 930 C PRO A 60 -6.602 18.356 -4.299 1.00 51.30 C ATOM 931 O PRO A 60 -7.033 19.056 -3.383 1.00 22.44 O ATOM 932 CB PRO A 60 -8.554 17.528 -5.643 1.00 73.31 C ATOM 933 CG PRO A 60 -8.137 16.184 -6.135 1.00 3.24 C ATOM 934 CD PRO A 60 -7.043 16.429 -7.136 1.00 24.31 C ATOM 0 HA PRO A 60 -7.441 19.418 -5.897 1.00 72.24 H new ATOM 0 HB2 PRO A 60 -8.969 17.470 -4.637 1.00 73.31 H new ATOM 0 HB3 PRO A 60 -9.324 17.962 -6.281 1.00 73.31 H new ATOM 0 HG2 PRO A 60 -7.782 15.561 -5.314 1.00 3.24 H new ATOM 0 HG3 PRO A 60 -8.975 15.659 -6.594 1.00 3.24 H new ATOM 0 HD2 PRO A 60 -6.307 15.625 -7.132 1.00 24.31 H new ATOM 0 HD3 PRO A 60 -7.435 16.497 -8.151 1.00 24.31 H new ATOM 942 N TYR A 61 -5.548 17.559 -4.167 1.00 52.22 N ATOM 943 CA TYR A 61 -4.819 17.458 -2.908 1.00 21.10 C ATOM 944 C TYR A 61 -3.412 18.029 -3.045 1.00 62.52 C ATOM 945 O TYR A 61 -2.664 18.110 -2.072 1.00 14.13 O ATOM 946 CB TYR A 61 -4.747 15.999 -2.453 1.00 21.01 C ATOM 947 CG TYR A 61 -4.903 15.004 -3.580 1.00 61.22 C ATOM 948 CD1 TYR A 61 -3.928 14.882 -4.563 1.00 53.30 C ATOM 949 CD2 TYR A 61 -6.024 14.188 -3.663 1.00 53.33 C ATOM 950 CE1 TYR A 61 -4.066 13.974 -5.596 1.00 45.23 C ATOM 951 CE2 TYR A 61 -6.169 13.277 -4.692 1.00 24.12 C ATOM 952 CZ TYR A 61 -5.188 13.174 -5.656 1.00 25.30 C ATOM 953 OH TYR A 61 -5.330 12.268 -6.682 1.00 40.03 O ATOM 0 H TYR A 61 -5.179 16.973 -4.916 1.00 52.22 H new ATOM 0 HA TYR A 61 -5.356 18.040 -2.159 1.00 21.10 H new ATOM 0 HB2 TYR A 61 -3.791 15.828 -1.959 1.00 21.01 H new ATOM 0 HB3 TYR A 61 -5.525 15.820 -1.711 1.00 21.01 H new ATOM 0 HD1 TYR A 61 -3.048 15.507 -4.519 1.00 53.30 H new ATOM 0 HD2 TYR A 61 -6.795 14.267 -2.911 1.00 53.33 H new ATOM 0 HE1 TYR A 61 -3.299 13.891 -6.352 1.00 45.23 H new ATOM 0 HE2 TYR A 61 -7.046 12.649 -4.741 1.00 24.12 H new ATOM 0 HH TYR A 61 -6.175 11.783 -6.576 1.00 40.03 H new ATOM 963 N GLY A 62 -3.057 18.427 -4.263 1.00 40.31 N ATOM 964 CA GLY A 62 -1.741 18.987 -4.508 1.00 64.32 C ATOM 965 C GLY A 62 -0.678 17.919 -4.671 1.00 62.13 C ATOM 966 O GLY A 62 0.371 17.975 -4.031 1.00 63.21 O ATOM 0 H GLY A 62 -3.658 18.371 -5.085 1.00 40.31 H new ATOM 0 HA2 GLY A 62 -1.773 19.603 -5.406 1.00 64.32 H new ATOM 0 HA3 GLY A 62 -1.469 19.643 -3.681 1.00 64.32 H new ATOM 970 N SER A 63 -0.950 16.943 -5.531 1.00 32.10 N ATOM 971 CA SER A 63 -0.010 15.853 -5.773 1.00 44.43 C ATOM 972 C SER A 63 0.956 16.209 -6.899 1.00 61.33 C ATOM 973 O SER A 63 1.996 15.572 -7.063 1.00 71.03 O ATOM 974 CB SER A 63 -0.765 14.569 -6.120 1.00 41.31 C ATOM 975 OG SER A 63 -1.405 14.678 -7.381 1.00 23.24 O ATOM 0 H SER A 63 -1.813 16.884 -6.072 1.00 32.10 H new ATOM 0 HA SER A 63 0.566 15.693 -4.861 1.00 44.43 H new ATOM 0 HB2 SER A 63 -0.072 13.728 -6.132 1.00 41.31 H new ATOM 0 HB3 SER A 63 -1.507 14.360 -5.349 1.00 41.31 H new ATOM 0 HG SER A 63 -0.750 14.529 -8.094 1.00 23.24 H new ATOM 981 N TRP A 64 0.605 17.232 -7.669 1.00 11.40 N ATOM 982 CA TRP A 64 1.440 17.675 -8.780 1.00 13.15 C ATOM 983 C TRP A 64 1.548 19.195 -8.808 1.00 54.34 C ATOM 984 O TRP A 64 0.733 19.894 -8.209 1.00 65.31 O ATOM 985 CB TRP A 64 0.873 17.166 -10.106 1.00 11.55 C ATOM 986 CG TRP A 64 1.172 15.720 -10.365 1.00 40.35 C ATOM 987 CD1 TRP A 64 0.319 14.665 -10.210 1.00 22.40 C ATOM 988 CD2 TRP A 64 2.412 15.171 -10.824 1.00 15.40 C ATOM 989 NE1 TRP A 64 0.953 13.494 -10.543 1.00 74.42 N ATOM 990 CE2 TRP A 64 2.239 13.777 -10.925 1.00 14.12 C ATOM 991 CE3 TRP A 64 3.651 15.722 -11.162 1.00 55.04 C ATOM 992 CZ2 TRP A 64 3.258 12.928 -11.348 1.00 61.15 C ATOM 993 CZ3 TRP A 64 4.663 14.878 -11.582 1.00 2.04 C ATOM 994 CH2 TRP A 64 4.461 13.494 -11.672 1.00 61.23 C ATOM 0 H TRP A 64 -0.252 17.771 -7.545 1.00 11.40 H new ATOM 0 HA TRP A 64 2.439 17.262 -8.638 1.00 13.15 H new ATOM 0 HB2 TRP A 64 -0.207 17.313 -10.111 1.00 11.55 H new ATOM 0 HB3 TRP A 64 1.280 17.765 -10.921 1.00 11.55 H new ATOM 0 HD1 TRP A 64 -0.705 14.741 -9.874 1.00 22.40 H new ATOM 0 HE1 TRP A 64 0.535 12.564 -10.511 1.00 74.42 H new ATOM 0 HE3 TRP A 64 3.815 16.787 -11.096 1.00 55.04 H new ATOM 0 HZ2 TRP A 64 3.105 11.861 -11.418 1.00 61.15 H new ATOM 0 HZ3 TRP A 64 5.625 15.292 -11.845 1.00 2.04 H new ATOM 0 HH2 TRP A 64 5.271 12.861 -12.004 1.00 61.23 H new ATOM 1005 N GLU A 65 2.558 19.699 -9.511 1.00 41.10 N ATOM 1006 CA GLU A 65 2.771 21.138 -9.617 1.00 11.05 C ATOM 1007 C GLU A 65 3.327 21.507 -10.989 1.00 32.12 C ATOM 1008 O GLU A 65 4.483 21.217 -11.300 1.00 2.10 O ATOM 1009 CB GLU A 65 3.726 21.617 -8.521 1.00 14.22 C ATOM 1010 CG GLU A 65 3.720 23.123 -8.323 1.00 15.32 C ATOM 1011 CD GLU A 65 4.944 23.618 -7.579 1.00 64.14 C ATOM 1012 OE1 GLU A 65 5.732 22.775 -7.103 1.00 54.05 O ATOM 1013 OE2 GLU A 65 5.114 24.851 -7.472 1.00 20.41 O ATOM 0 H GLU A 65 3.241 19.133 -10.015 1.00 41.10 H new ATOM 0 HA GLU A 65 1.808 21.632 -9.491 1.00 11.05 H new ATOM 0 HB2 GLU A 65 3.458 21.135 -7.581 1.00 14.22 H new ATOM 0 HB3 GLU A 65 4.738 21.296 -8.767 1.00 14.22 H new ATOM 0 HG2 GLU A 65 3.667 23.613 -9.295 1.00 15.32 H new ATOM 0 HG3 GLU A 65 2.824 23.410 -7.772 1.00 15.32 H new ATOM 1020 N TYR A 66 2.497 22.146 -11.805 1.00 20.21 N ATOM 1021 CA TYR A 66 2.905 22.553 -13.145 1.00 15.24 C ATOM 1022 C TYR A 66 4.015 23.596 -13.084 1.00 44.30 C ATOM 1023 O TYR A 66 3.797 24.726 -12.643 1.00 71.24 O ATOM 1024 CB TYR A 66 1.708 23.108 -13.917 1.00 41.33 C ATOM 1025 CG TYR A 66 2.094 23.886 -15.156 1.00 33.43 C ATOM 1026 CD1 TYR A 66 2.342 25.251 -15.093 1.00 42.03 C ATOM 1027 CD2 TYR A 66 2.210 23.254 -16.387 1.00 40.54 C ATOM 1028 CE1 TYR A 66 2.695 25.965 -16.222 1.00 70.25 C ATOM 1029 CE2 TYR A 66 2.564 23.959 -17.521 1.00 53.25 C ATOM 1030 CZ TYR A 66 2.805 25.314 -17.434 1.00 70.13 C ATOM 1031 OH TYR A 66 3.157 26.021 -18.562 1.00 22.34 O ATOM 0 H TYR A 66 1.538 22.394 -11.563 1.00 20.21 H new ATOM 0 HA TYR A 66 3.288 21.674 -13.664 1.00 15.24 H new ATOM 0 HB2 TYR A 66 1.057 22.282 -14.205 1.00 41.33 H new ATOM 0 HB3 TYR A 66 1.129 23.755 -13.258 1.00 41.33 H new ATOM 0 HD1 TYR A 66 2.258 25.763 -14.146 1.00 42.03 H new ATOM 0 HD2 TYR A 66 2.020 22.193 -16.459 1.00 40.54 H new ATOM 0 HE1 TYR A 66 2.884 27.026 -16.156 1.00 70.25 H new ATOM 0 HE2 TYR A 66 2.652 23.452 -18.470 1.00 53.25 H new ATOM 0 HH TYR A 66 3.191 25.414 -19.331 1.00 22.34 H new ATOM 1041 N LEU A 67 5.205 23.211 -13.530 1.00 73.22 N ATOM 1042 CA LEU A 67 6.351 24.113 -13.527 1.00 74.54 C ATOM 1043 C LEU A 67 6.593 24.690 -14.919 1.00 71.44 C ATOM 1044 O LEU A 67 7.395 25.607 -15.091 1.00 22.22 O ATOM 1045 CB LEU A 67 7.603 23.377 -13.044 1.00 64.41 C ATOM 1046 CG LEU A 67 7.409 22.429 -11.860 1.00 1.21 C ATOM 1047 CD1 LEU A 67 8.720 21.744 -11.505 1.00 24.04 C ATOM 1048 CD2 LEU A 67 6.856 23.182 -10.660 1.00 24.33 C ATOM 0 H LEU A 67 5.402 22.280 -13.898 1.00 73.22 H new ATOM 0 HA LEU A 67 6.134 24.935 -12.845 1.00 74.54 H new ATOM 0 HB2 LEU A 67 8.009 22.805 -13.879 1.00 64.41 H new ATOM 0 HB3 LEU A 67 8.353 24.119 -12.771 1.00 64.41 H new ATOM 0 HG LEU A 67 6.688 21.663 -12.146 1.00 1.21 H new ATOM 0 HD11 LEU A 67 8.563 21.073 -10.660 1.00 24.04 H new ATOM 0 HD12 LEU A 67 9.075 21.172 -12.362 1.00 24.04 H new ATOM 0 HD13 LEU A 67 9.463 22.496 -11.238 1.00 24.04 H new ATOM 0 HD21 LEU A 67 6.724 22.492 -9.827 1.00 24.33 H new ATOM 0 HD22 LEU A 67 7.552 23.970 -10.372 1.00 24.33 H new ATOM 0 HD23 LEU A 67 5.895 23.625 -10.920 1.00 24.33 H new ATOM 1060 N GLY A 68 5.891 24.148 -15.910 1.00 31.44 N ATOM 1061 CA GLY A 68 6.042 24.622 -17.272 1.00 64.51 C ATOM 1062 C GLY A 68 5.659 23.574 -18.297 1.00 72.34 C ATOM 1063 O GLY A 68 5.060 22.554 -17.957 1.00 73.04 O ATOM 0 H GLY A 68 5.220 23.389 -15.793 1.00 31.44 H new ATOM 0 HA2 GLY A 68 5.424 25.509 -17.415 1.00 64.51 H new ATOM 0 HA3 GLY A 68 7.076 24.924 -17.435 1.00 64.51 H new ATOM 1067 N GLU A 69 6.004 23.826 -19.556 1.00 73.22 N ATOM 1068 CA GLU A 69 5.689 22.895 -20.634 1.00 72.33 C ATOM 1069 C GLU A 69 6.964 22.377 -21.295 1.00 71.03 C ATOM 1070 O GLU A 69 7.988 23.058 -21.312 1.00 64.34 O ATOM 1071 CB GLU A 69 4.800 23.572 -21.679 1.00 12.13 C ATOM 1072 CG GLU A 69 3.390 23.007 -21.736 1.00 21.02 C ATOM 1073 CD GLU A 69 2.471 23.821 -22.624 1.00 41.54 C ATOM 1074 OE1 GLU A 69 2.316 25.033 -22.366 1.00 1.11 O ATOM 1075 OE2 GLU A 69 1.906 23.247 -23.580 1.00 71.53 O ATOM 0 H GLU A 69 6.501 24.665 -19.854 1.00 73.22 H new ATOM 0 HA GLU A 69 5.153 22.049 -20.204 1.00 72.33 H new ATOM 0 HB2 GLU A 69 4.746 24.639 -21.462 1.00 12.13 H new ATOM 0 HB3 GLU A 69 5.264 23.469 -22.660 1.00 12.13 H new ATOM 0 HG2 GLU A 69 3.428 21.981 -22.103 1.00 21.02 H new ATOM 0 HG3 GLU A 69 2.976 22.970 -20.728 1.00 21.02 H new ATOM 1082 N ALA A 70 6.891 21.166 -21.838 1.00 63.15 N ATOM 1083 CA ALA A 70 8.038 20.556 -22.501 1.00 41.24 C ATOM 1084 C ALA A 70 8.626 21.492 -23.552 1.00 45.22 C ATOM 1085 O ALA A 70 9.843 21.589 -23.698 1.00 21.42 O ATOM 1086 CB ALA A 70 7.638 19.233 -23.135 1.00 13.12 C ATOM 0 H ALA A 70 6.050 20.588 -21.832 1.00 63.15 H new ATOM 0 HA ALA A 70 8.805 20.369 -21.749 1.00 41.24 H new ATOM 0 HB1 ALA A 70 8.504 18.789 -23.626 1.00 13.12 H new ATOM 0 HB2 ALA A 70 7.271 18.556 -22.363 1.00 13.12 H new ATOM 0 HB3 ALA A 70 6.852 19.405 -23.870 1.00 13.12 H new