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 Set 1.1: A 52 THR OG1 : rot 131:sc= 0.557 USER MOD Set 1.2: A 63 SER OG : rot 0:sc= -1.16! USER MOD Single : A 27 TYR OH : rot 180:sc= -0.741 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 129:sc= 1.96 USER MOD Single : A 34 ASN : amide:sc= -1.63! C(o=-1.6!,f=-2.2!) USER MOD Single : A 35 GLN :FLIP amide:sc= -1.98 F(o=-2.7,f=-2) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=-0.048) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 180:sc= -0.683 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 170:sc= 0.705 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= -0.109 USER MOD Single : A 57 SER OG : rot 65:sc= 0.109 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 TYR OH : rot -170:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 408 N TYR A 27 4.973 11.064 -18.548 1.00 41.21 N ATOM 409 CA TYR A 27 4.386 10.471 -17.353 1.00 4.34 C ATOM 410 C TYR A 27 4.229 8.962 -17.514 1.00 21.40 C ATOM 411 O TYR A 27 3.653 8.489 -18.493 1.00 15.10 O ATOM 412 CB TYR A 27 3.027 11.108 -17.057 1.00 54.43 C ATOM 413 CG TYR A 27 1.881 10.122 -17.069 1.00 54.41 C ATOM 414 CD1 TYR A 27 1.584 9.357 -15.948 1.00 55.31 C ATOM 415 CD2 TYR A 27 1.094 9.955 -18.203 1.00 44.23 C ATOM 416 CE1 TYR A 27 0.538 8.454 -15.955 1.00 53.42 C ATOM 417 CE2 TYR A 27 0.046 9.056 -18.219 1.00 0.51 C ATOM 418 CZ TYR A 27 -0.229 8.307 -17.093 1.00 75.45 C ATOM 419 OH TYR A 27 -1.272 7.410 -17.104 1.00 51.52 O ATOM 0 HA TYR A 27 5.059 10.661 -16.516 1.00 4.34 H new ATOM 0 HB2 TYR A 27 3.067 11.594 -16.082 1.00 54.43 H new ATOM 0 HB3 TYR A 27 2.832 11.888 -17.794 1.00 54.43 H new ATOM 0 HD1 TYR A 27 2.181 9.470 -15.055 1.00 55.31 H new ATOM 0 HD2 TYR A 27 1.306 10.539 -19.087 1.00 44.23 H new ATOM 0 HE1 TYR A 27 0.322 7.867 -15.075 1.00 53.42 H new ATOM 0 HE2 TYR A 27 -0.556 8.940 -19.108 1.00 0.51 H new ATOM 0 HH TYR A 27 -1.711 7.429 -17.980 1.00 51.52 H new ATOM 429 N GLU A 28 4.746 8.213 -16.545 1.00 54.32 N ATOM 430 CA GLU A 28 4.664 6.757 -16.579 1.00 42.33 C ATOM 431 C GLU A 28 3.775 6.235 -15.454 1.00 64.33 C ATOM 432 O GLU A 28 4.161 6.213 -14.285 1.00 21.22 O ATOM 433 CB GLU A 28 6.061 6.142 -16.468 1.00 4.22 C ATOM 434 CG GLU A 28 6.491 5.382 -17.711 1.00 62.45 C ATOM 435 CD GLU A 28 7.994 5.394 -17.911 1.00 62.40 C ATOM 436 OE1 GLU A 28 8.588 6.492 -17.885 1.00 51.44 O ATOM 437 OE2 GLU A 28 8.577 4.304 -18.091 1.00 65.20 O ATOM 0 H GLU A 28 5.226 8.590 -15.727 1.00 54.32 H new ATOM 0 HA GLU A 28 4.222 6.466 -17.532 1.00 42.33 H new ATOM 0 HB2 GLU A 28 6.783 6.934 -16.269 1.00 4.22 H new ATOM 0 HB3 GLU A 28 6.085 5.467 -15.613 1.00 4.22 H new ATOM 0 HG2 GLU A 28 6.146 4.351 -17.639 1.00 62.45 H new ATOM 0 HG3 GLU A 28 6.008 5.819 -18.585 1.00 62.45 H new ATOM 444 N PRO A 29 2.556 5.807 -15.813 1.00 64.30 N ATOM 445 CA PRO A 29 1.588 5.278 -14.847 1.00 43.54 C ATOM 446 C PRO A 29 2.006 3.924 -14.289 1.00 33.22 C ATOM 447 O PRO A 29 2.309 2.997 -15.041 1.00 43.32 O ATOM 448 CB PRO A 29 0.304 5.144 -15.671 1.00 43.22 C ATOM 449 CG PRO A 29 0.770 4.991 -17.077 1.00 73.25 C ATOM 450 CD PRO A 29 2.030 5.806 -17.187 1.00 42.20 C ATOM 0 HA PRO A 29 1.487 5.924 -13.975 1.00 43.54 H new ATOM 0 HB2 PRO A 29 -0.283 4.282 -15.352 1.00 43.22 H new ATOM 0 HB3 PRO A 29 -0.332 6.022 -15.558 1.00 43.22 H new ATOM 0 HG2 PRO A 29 0.961 3.944 -17.313 1.00 73.25 H new ATOM 0 HG3 PRO A 29 0.015 5.344 -17.779 1.00 73.25 H new ATOM 0 HD2 PRO A 29 2.737 5.361 -17.888 1.00 42.20 H new ATOM 0 HD3 PRO A 29 1.825 6.817 -17.540 1.00 42.20 H new ATOM 458 N GLY A 30 2.022 3.813 -12.964 1.00 21.10 N ATOM 459 CA GLY A 30 2.405 2.566 -12.327 1.00 40.14 C ATOM 460 C GLY A 30 3.820 2.604 -11.784 1.00 53.23 C ATOM 461 O GLY A 30 4.450 1.562 -11.600 1.00 43.34 O ATOM 0 H GLY A 30 1.776 4.565 -12.320 1.00 21.10 H new ATOM 0 HA2 GLY A 30 1.713 2.349 -11.514 1.00 40.14 H new ATOM 0 HA3 GLY A 30 2.317 1.752 -13.046 1.00 40.14 H new ATOM 465 N LYS A 31 4.322 3.807 -11.529 1.00 60.31 N ATOM 466 CA LYS A 31 5.672 3.977 -11.004 1.00 10.02 C ATOM 467 C LYS A 31 5.708 5.070 -9.940 1.00 42.12 C ATOM 468 O LYS A 31 5.415 6.231 -10.221 1.00 3.23 O ATOM 469 CB LYS A 31 6.642 4.321 -12.137 1.00 62.21 C ATOM 470 CG LYS A 31 7.831 3.381 -12.225 1.00 75.12 C ATOM 471 CD LYS A 31 9.104 4.125 -12.591 1.00 54.34 C ATOM 472 CE LYS A 31 9.778 3.511 -13.810 1.00 12.02 C ATOM 473 NZ LYS A 31 11.006 4.257 -14.198 1.00 74.44 N ATOM 0 H LYS A 31 3.814 4.679 -11.677 1.00 60.31 H new ATOM 0 HA LYS A 31 5.978 3.037 -10.545 1.00 10.02 H new ATOM 0 HB2 LYS A 31 6.103 4.301 -13.084 1.00 62.21 H new ATOM 0 HB3 LYS A 31 7.004 5.340 -11.997 1.00 62.21 H new ATOM 0 HG2 LYS A 31 7.967 2.874 -11.270 1.00 75.12 H new ATOM 0 HG3 LYS A 31 7.632 2.610 -12.970 1.00 75.12 H new ATOM 0 HD2 LYS A 31 8.871 5.171 -12.791 1.00 54.34 H new ATOM 0 HD3 LYS A 31 9.792 4.108 -11.746 1.00 54.34 H new ATOM 0 HE2 LYS A 31 10.035 2.473 -13.599 1.00 12.02 H new ATOM 0 HE3 LYS A 31 9.079 3.502 -14.646 1.00 12.02 H new ATOM 0 HZ1 LYS A 31 11.436 3.808 -15.032 1.00 74.44 H new ATOM 0 HZ2 LYS A 31 10.757 5.241 -14.424 1.00 74.44 H new ATOM 0 HZ3 LYS A 31 11.684 4.244 -13.409 1.00 74.44 H new ATOM 487 N GLU A 32 6.072 4.689 -8.719 1.00 45.33 N ATOM 488 CA GLU A 32 6.146 5.638 -7.615 1.00 70.45 C ATOM 489 C GLU A 32 6.908 6.895 -8.028 1.00 33.34 C ATOM 490 O GLU A 32 7.870 6.827 -8.792 1.00 60.14 O ATOM 491 CB GLU A 32 6.824 4.993 -6.404 1.00 23.33 C ATOM 492 CG GLU A 32 8.197 4.419 -6.709 1.00 24.33 C ATOM 493 CD GLU A 32 8.558 3.257 -5.804 1.00 73.12 C ATOM 494 OE1 GLU A 32 7.811 2.257 -5.796 1.00 20.23 O ATOM 495 OE2 GLU A 32 9.589 3.348 -5.104 1.00 13.51 O ATOM 0 H GLU A 32 6.320 3.731 -8.470 1.00 45.33 H new ATOM 0 HA GLU A 32 5.129 5.922 -7.345 1.00 70.45 H new ATOM 0 HB2 GLU A 32 6.918 5.736 -5.612 1.00 23.33 H new ATOM 0 HB3 GLU A 32 6.184 4.198 -6.021 1.00 23.33 H new ATOM 0 HG2 GLU A 32 8.226 4.089 -7.747 1.00 24.33 H new ATOM 0 HG3 GLU A 32 8.946 5.203 -6.603 1.00 24.33 H new ATOM 502 N TYR A 33 6.470 8.039 -7.515 1.00 10.41 N ATOM 503 CA TYR A 33 7.107 9.312 -7.833 1.00 70.22 C ATOM 504 C TYR A 33 7.432 10.091 -6.561 1.00 0.13 C ATOM 505 O TYR A 33 6.535 10.561 -5.863 1.00 43.01 O ATOM 506 CB TYR A 33 6.202 10.148 -8.739 1.00 15.05 C ATOM 507 CG TYR A 33 6.101 9.615 -10.151 1.00 61.43 C ATOM 508 CD1 TYR A 33 7.180 9.697 -11.024 1.00 24.35 C ATOM 509 CD2 TYR A 33 4.929 9.031 -10.612 1.00 10.42 C ATOM 510 CE1 TYR A 33 7.092 9.213 -12.315 1.00 13.21 C ATOM 511 CE2 TYR A 33 4.832 8.543 -11.901 1.00 35.35 C ATOM 512 CZ TYR A 33 5.917 8.637 -12.749 1.00 30.45 C ATOM 513 OH TYR A 33 5.825 8.152 -14.033 1.00 1.21 O ATOM 0 H TYR A 33 5.677 8.111 -6.878 1.00 10.41 H new ATOM 0 HA TYR A 33 8.039 9.102 -8.357 1.00 70.22 H new ATOM 0 HB2 TYR A 33 5.204 10.190 -8.303 1.00 15.05 H new ATOM 0 HB3 TYR A 33 6.579 11.170 -8.771 1.00 15.05 H new ATOM 0 HD1 TYR A 33 8.102 10.147 -10.687 1.00 24.35 H new ATOM 0 HD2 TYR A 33 4.078 8.957 -9.951 1.00 10.42 H new ATOM 0 HE1 TYR A 33 7.939 9.285 -12.981 1.00 13.21 H new ATOM 0 HE2 TYR A 33 3.913 8.091 -12.243 1.00 35.35 H new ATOM 0 HH TYR A 33 5.492 7.231 -14.012 1.00 1.21 H new ATOM 523 N ASN A 34 8.721 10.223 -6.268 1.00 12.33 N ATOM 524 CA ASN A 34 9.166 10.944 -5.081 1.00 44.32 C ATOM 525 C ASN A 34 9.071 12.452 -5.295 1.00 33.05 C ATOM 526 O ASN A 34 9.128 12.933 -6.426 1.00 4.21 O ATOM 527 CB ASN A 34 10.604 10.556 -4.733 1.00 24.10 C ATOM 528 CG ASN A 34 10.905 9.104 -5.050 1.00 44.41 C ATOM 529 OD1 ASN A 34 11.020 8.724 -6.215 1.00 53.40 O ATOM 530 ND2 ASN A 34 11.033 8.286 -4.013 1.00 1.14 N ATOM 0 H ASN A 34 9.476 9.840 -6.836 1.00 12.33 H new ATOM 0 HA ASN A 34 8.513 10.670 -4.252 1.00 44.32 H new ATOM 0 HB2 ASN A 34 11.293 11.196 -5.284 1.00 24.10 H new ATOM 0 HB3 ASN A 34 10.780 10.737 -3.673 1.00 24.10 H new ATOM 0 HD21 ASN A 34 11.235 7.298 -4.165 1.00 1.14 H new ATOM 0 HD22 ASN A 34 10.929 8.645 -3.064 1.00 1.14 H new ATOM 537 N GLN A 35 8.925 13.191 -4.199 1.00 73.33 N ATOM 538 CA GLN A 35 8.823 14.643 -4.266 1.00 21.13 C ATOM 539 C GLN A 35 9.965 15.233 -5.087 1.00 15.23 C ATOM 540 O GLN A 35 11.121 14.840 -4.933 1.00 12.22 O ATOM 541 CB GLN A 35 8.829 15.242 -2.858 1.00 62.10 C ATOM 542 CG GLN A 35 10.216 15.338 -2.244 1.00 30.11 C ATOM 543 CD GLN A 35 10.931 14.002 -2.205 1.00 5.22 C ATOM 544 OE1 GLN A 35 10.279 12.998 -1.630 1.00 42.41 O flip ATOM 545 NE2 GLN A 35 12.058 13.873 -2.685 1.00 63.40 N flip ATOM 0 H GLN A 35 8.875 12.807 -3.255 1.00 73.33 H new ATOM 0 HA GLN A 35 7.882 14.893 -4.756 1.00 21.13 H new ATOM 0 HB2 GLN A 35 8.387 16.238 -2.894 1.00 62.10 H new ATOM 0 HB3 GLN A 35 8.196 14.635 -2.211 1.00 62.10 H new ATOM 0 HG2 GLN A 35 10.813 16.049 -2.815 1.00 30.11 H new ATOM 0 HG3 GLN A 35 10.134 15.732 -1.231 1.00 30.11 H new ATOM 0 HE21 GLN A 35 12.523 14.671 -3.118 1.00 63.40 H new ATOM 0 HE22 GLN A 35 12.527 12.968 -2.650 1.00 63.40 H new ATOM 554 N GLY A 36 9.634 16.179 -5.960 1.00 14.43 N ATOM 555 CA GLY A 36 10.643 16.807 -6.792 1.00 54.34 C ATOM 556 C GLY A 36 10.706 16.204 -8.182 1.00 33.04 C ATOM 557 O GLY A 36 11.187 16.838 -9.120 1.00 43.22 O ATOM 0 H GLY A 36 8.684 16.522 -6.106 1.00 14.43 H new ATOM 0 HA2 GLY A 36 10.432 17.873 -6.871 1.00 54.34 H new ATOM 0 HA3 GLY A 36 11.617 16.710 -6.313 1.00 54.34 H new ATOM 561 N ASP A 37 10.219 14.974 -8.314 1.00 72.12 N ATOM 562 CA ASP A 37 10.223 14.285 -9.600 1.00 33.44 C ATOM 563 C ASP A 37 9.423 15.067 -10.637 1.00 14.43 C ATOM 564 O ASP A 37 8.295 15.485 -10.378 1.00 65.43 O ATOM 565 CB ASP A 37 9.647 12.876 -9.448 1.00 61.13 C ATOM 566 CG ASP A 37 9.586 12.131 -10.766 1.00 12.40 C ATOM 567 OD1 ASP A 37 8.808 12.551 -11.649 1.00 33.53 O ATOM 568 OD2 ASP A 37 10.315 11.128 -10.916 1.00 40.31 O ATOM 0 H ASP A 37 9.817 14.435 -7.547 1.00 72.12 H new ATOM 0 HA ASP A 37 11.255 14.212 -9.944 1.00 33.44 H new ATOM 0 HB2 ASP A 37 10.257 12.311 -8.743 1.00 61.13 H new ATOM 0 HB3 ASP A 37 8.645 12.940 -9.023 1.00 61.13 H new ATOM 573 N ILE A 38 10.015 15.258 -11.811 1.00 55.42 N ATOM 574 CA ILE A 38 9.357 15.989 -12.887 1.00 75.42 C ATOM 575 C ILE A 38 9.173 15.106 -14.117 1.00 40.55 C ATOM 576 O ILE A 38 10.112 14.456 -14.575 1.00 74.35 O ATOM 577 CB ILE A 38 10.155 17.244 -13.285 1.00 60.51 C ATOM 578 CG1 ILE A 38 10.309 18.179 -12.084 1.00 63.40 C ATOM 579 CG2 ILE A 38 9.472 17.963 -14.439 1.00 21.44 C ATOM 580 CD1 ILE A 38 11.147 19.404 -12.375 1.00 43.41 C ATOM 0 H ILE A 38 10.948 14.917 -12.041 1.00 55.42 H new ATOM 0 HA ILE A 38 8.380 16.294 -12.511 1.00 75.42 H new ATOM 0 HB ILE A 38 11.148 16.936 -13.612 1.00 60.51 H new ATOM 0 HG12 ILE A 38 9.320 18.496 -11.751 1.00 63.40 H new ATOM 0 HG13 ILE A 38 10.761 17.627 -11.260 1.00 63.40 H new ATOM 0 HG21 ILE A 38 10.048 18.848 -14.708 1.00 21.44 H new ATOM 0 HG22 ILE A 38 9.410 17.295 -15.298 1.00 21.44 H new ATOM 0 HG23 ILE A 38 8.468 18.262 -14.138 1.00 21.44 H new ATOM 0 HD11 ILE A 38 11.213 20.021 -11.479 1.00 43.41 H new ATOM 0 HD12 ILE A 38 12.148 19.097 -12.679 1.00 43.41 H new ATOM 0 HD13 ILE A 38 10.685 19.979 -13.178 1.00 43.41 H new ATOM 592 N VAL A 39 7.955 15.091 -14.650 1.00 41.31 N ATOM 593 CA VAL A 39 7.647 14.292 -15.830 1.00 31.23 C ATOM 594 C VAL A 39 6.846 15.097 -16.847 1.00 63.14 C ATOM 595 O VAL A 39 6.072 15.981 -16.481 1.00 11.33 O ATOM 596 CB VAL A 39 6.854 13.024 -15.458 1.00 61.53 C ATOM 597 CG1 VAL A 39 7.581 12.238 -14.378 1.00 0.15 C ATOM 598 CG2 VAL A 39 5.448 13.389 -15.008 1.00 25.12 C ATOM 0 H VAL A 39 7.166 15.623 -14.283 1.00 41.31 H new ATOM 0 HA VAL A 39 8.600 14.001 -16.271 1.00 31.23 H new ATOM 0 HB VAL A 39 6.775 12.392 -16.343 1.00 61.53 H new ATOM 0 HG11 VAL A 39 7.006 11.346 -14.128 1.00 0.15 H new ATOM 0 HG12 VAL A 39 8.566 11.945 -14.742 1.00 0.15 H new ATOM 0 HG13 VAL A 39 7.693 12.859 -13.489 1.00 0.15 H new ATOM 0 HG21 VAL A 39 4.902 12.482 -14.749 1.00 25.12 H new ATOM 0 HG22 VAL A 39 5.503 14.041 -14.136 1.00 25.12 H new ATOM 0 HG23 VAL A 39 4.930 13.906 -15.816 1.00 25.12 H new ATOM 608 N GLU A 40 7.039 14.786 -18.124 1.00 50.24 N ATOM 609 CA GLU A 40 6.335 15.483 -19.195 1.00 22.13 C ATOM 610 C GLU A 40 4.964 14.860 -19.440 1.00 12.14 C ATOM 611 O GLU A 40 4.778 13.655 -19.270 1.00 31.53 O ATOM 612 CB GLU A 40 7.159 15.452 -20.483 1.00 74.20 C ATOM 613 CG GLU A 40 6.502 16.180 -21.643 1.00 54.45 C ATOM 614 CD GLU A 40 7.339 16.138 -22.907 1.00 51.24 C ATOM 615 OE1 GLU A 40 8.437 16.733 -22.913 1.00 31.45 O ATOM 616 OE2 GLU A 40 6.896 15.510 -23.892 1.00 30.52 O ATOM 0 H GLU A 40 7.676 14.056 -18.443 1.00 50.24 H new ATOM 0 HA GLU A 40 6.195 16.519 -18.888 1.00 22.13 H new ATOM 0 HB2 GLU A 40 8.135 15.898 -20.291 1.00 74.20 H new ATOM 0 HB3 GLU A 40 7.333 14.414 -20.768 1.00 74.20 H new ATOM 0 HG2 GLU A 40 5.528 15.734 -21.842 1.00 54.45 H new ATOM 0 HG3 GLU A 40 6.326 17.218 -21.363 1.00 54.45 H new ATOM 623 N TYR A 41 4.007 15.689 -19.840 1.00 14.40 N ATOM 624 CA TYR A 41 2.651 15.220 -20.106 1.00 74.43 C ATOM 625 C TYR A 41 1.972 16.088 -21.162 1.00 22.31 C ATOM 626 O TYR A 41 1.670 17.256 -20.920 1.00 34.40 O ATOM 627 CB TYR A 41 1.827 15.225 -18.818 1.00 4.53 C ATOM 628 CG TYR A 41 0.494 14.521 -18.950 1.00 52.14 C ATOM 629 CD1 TYR A 41 0.423 13.134 -19.012 1.00 31.32 C ATOM 630 CD2 TYR A 41 -0.692 15.241 -19.013 1.00 52.14 C ATOM 631 CE1 TYR A 41 -0.791 12.487 -19.133 1.00 11.21 C ATOM 632 CE2 TYR A 41 -1.910 14.602 -19.133 1.00 41.53 C ATOM 633 CZ TYR A 41 -1.955 13.225 -19.192 1.00 54.33 C ATOM 634 OH TYR A 41 -3.167 12.584 -19.313 1.00 53.02 O ATOM 0 H TYR A 41 4.144 16.689 -19.987 1.00 14.40 H new ATOM 0 HA TYR A 41 2.713 14.200 -20.486 1.00 74.43 H new ATOM 0 HB2 TYR A 41 2.404 14.748 -18.026 1.00 4.53 H new ATOM 0 HB3 TYR A 41 1.655 16.256 -18.510 1.00 4.53 H new ATOM 0 HD1 TYR A 41 1.332 12.553 -18.965 1.00 31.32 H new ATOM 0 HD2 TYR A 41 -0.661 16.320 -18.967 1.00 52.14 H new ATOM 0 HE1 TYR A 41 -0.829 11.409 -19.181 1.00 11.21 H new ATOM 0 HE2 TYR A 41 -2.823 15.178 -19.180 1.00 41.53 H new ATOM 0 HH TYR A 41 -3.887 13.248 -19.340 1.00 53.02 H new ATOM 644 N ASN A 42 1.735 15.506 -22.333 1.00 33.05 N ATOM 645 CA ASN A 42 1.091 16.225 -23.427 1.00 33.41 C ATOM 646 C ASN A 42 1.827 17.526 -23.730 1.00 61.45 C ATOM 647 O ASN A 42 1.217 18.521 -24.118 1.00 51.14 O ATOM 648 CB ASN A 42 -0.369 16.520 -23.081 1.00 33.40 C ATOM 649 CG ASN A 42 -1.314 16.166 -24.212 1.00 54.44 C ATOM 650 OD1 ASN A 42 -1.058 16.485 -25.373 1.00 74.21 O ATOM 651 ND2 ASN A 42 -2.415 15.504 -23.878 1.00 13.15 N ATOM 0 H ASN A 42 1.979 14.539 -22.549 1.00 33.05 H new ATOM 0 HA ASN A 42 1.126 15.593 -24.315 1.00 33.41 H new ATOM 0 HB2 ASN A 42 -0.648 15.960 -22.189 1.00 33.40 H new ATOM 0 HB3 ASN A 42 -0.476 17.578 -22.840 1.00 33.40 H new ATOM 0 HD21 ASN A 42 -3.089 15.239 -24.597 1.00 13.15 H new ATOM 0 HD22 ASN A 42 -2.587 15.260 -22.903 1.00 13.15 H new ATOM 658 N GLY A 43 3.145 17.511 -23.550 1.00 73.02 N ATOM 659 CA GLY A 43 3.943 18.694 -23.810 1.00 4.21 C ATOM 660 C GLY A 43 3.982 19.639 -22.625 1.00 4.01 C ATOM 661 O GLY A 43 4.277 20.825 -22.774 1.00 50.31 O ATOM 0 H GLY A 43 3.674 16.700 -23.229 1.00 73.02 H new ATOM 0 HA2 GLY A 43 4.959 18.394 -24.065 1.00 4.21 H new ATOM 0 HA3 GLY A 43 3.539 19.218 -24.676 1.00 4.21 H new ATOM 665 N LYS A 44 3.680 19.114 -21.441 1.00 55.11 N ATOM 666 CA LYS A 44 3.682 19.917 -20.225 1.00 3.24 C ATOM 667 C LYS A 44 4.778 19.457 -19.269 1.00 53.24 C ATOM 668 O LYS A 44 5.548 18.549 -19.584 1.00 72.13 O ATOM 669 CB LYS A 44 2.318 19.833 -19.533 1.00 35.50 C ATOM 670 CG LYS A 44 1.173 20.356 -20.381 1.00 5.25 C ATOM 671 CD LYS A 44 0.217 21.209 -19.562 1.00 74.52 C ATOM 672 CE LYS A 44 -1.232 20.830 -19.823 1.00 4.41 C ATOM 673 NZ LYS A 44 -1.683 21.262 -21.175 1.00 41.14 N ATOM 0 H LYS A 44 3.431 18.135 -21.299 1.00 55.11 H new ATOM 0 HA LYS A 44 3.880 20.952 -20.503 1.00 3.24 H new ATOM 0 HB2 LYS A 44 2.118 18.795 -19.268 1.00 35.50 H new ATOM 0 HB3 LYS A 44 2.357 20.398 -18.602 1.00 35.50 H new ATOM 0 HG2 LYS A 44 1.571 20.945 -21.208 1.00 5.25 H new ATOM 0 HG3 LYS A 44 0.631 19.518 -20.819 1.00 5.25 H new ATOM 0 HD2 LYS A 44 0.440 21.091 -18.502 1.00 74.52 H new ATOM 0 HD3 LYS A 44 0.368 22.261 -19.804 1.00 74.52 H new ATOM 0 HE2 LYS A 44 -1.348 19.750 -19.729 1.00 4.41 H new ATOM 0 HE3 LYS A 44 -1.869 21.286 -19.065 1.00 4.41 H new ATOM 0 HZ1 LYS A 44 -2.676 20.985 -21.315 1.00 41.14 H new ATOM 0 HZ2 LYS A 44 -1.597 22.295 -21.256 1.00 41.14 H new ATOM 0 HZ3 LYS A 44 -1.092 20.807 -21.900 1.00 41.14 H new ATOM 687 N LEU A 45 4.843 20.088 -18.103 1.00 73.01 N ATOM 688 CA LEU A 45 5.845 19.743 -17.101 1.00 22.44 C ATOM 689 C LEU A 45 5.278 19.887 -15.692 1.00 31.31 C ATOM 690 O LEU A 45 4.998 20.996 -15.235 1.00 13.13 O ATOM 691 CB LEU A 45 7.081 20.630 -17.259 1.00 5.43 C ATOM 692 CG LEU A 45 8.089 20.194 -18.322 1.00 14.42 C ATOM 693 CD1 LEU A 45 9.244 21.179 -18.400 1.00 24.24 C ATOM 694 CD2 LEU A 45 8.600 18.791 -18.028 1.00 75.51 C ATOM 0 H LEU A 45 4.214 20.842 -17.827 1.00 73.01 H new ATOM 0 HA LEU A 45 6.131 18.702 -17.253 1.00 22.44 H new ATOM 0 HB2 LEU A 45 6.750 21.641 -17.494 1.00 5.43 H new ATOM 0 HB3 LEU A 45 7.594 20.678 -16.299 1.00 5.43 H new ATOM 0 HG LEU A 45 7.585 20.181 -19.289 1.00 14.42 H new ATOM 0 HD11 LEU A 45 9.951 20.851 -19.162 1.00 24.24 H new ATOM 0 HD12 LEU A 45 8.863 22.167 -18.659 1.00 24.24 H new ATOM 0 HD13 LEU A 45 9.748 21.226 -17.435 1.00 24.24 H new ATOM 0 HD21 LEU A 45 9.317 18.497 -18.795 1.00 75.51 H new ATOM 0 HD22 LEU A 45 9.086 18.778 -17.053 1.00 75.51 H new ATOM 0 HD23 LEU A 45 7.764 18.092 -18.026 1.00 75.51 H new ATOM 706 N TYR A 46 5.114 18.761 -15.007 1.00 13.02 N ATOM 707 CA TYR A 46 4.581 18.760 -13.650 1.00 65.32 C ATOM 708 C TYR A 46 5.611 18.226 -12.660 1.00 71.44 C ATOM 709 O TYR A 46 6.522 17.486 -13.032 1.00 72.21 O ATOM 710 CB TYR A 46 3.306 17.920 -13.581 1.00 20.04 C ATOM 711 CG TYR A 46 2.219 18.387 -14.521 1.00 64.15 C ATOM 712 CD1 TYR A 46 2.173 17.943 -15.837 1.00 33.34 C ATOM 713 CD2 TYR A 46 1.240 19.276 -14.095 1.00 4.53 C ATOM 714 CE1 TYR A 46 1.182 18.368 -16.701 1.00 23.21 C ATOM 715 CE2 TYR A 46 0.245 19.706 -14.951 1.00 43.32 C ATOM 716 CZ TYR A 46 0.220 19.250 -16.253 1.00 44.11 C ATOM 717 OH TYR A 46 -0.769 19.677 -17.109 1.00 3.41 O ATOM 0 H TYR A 46 5.343 17.836 -15.370 1.00 13.02 H new ATOM 0 HA TYR A 46 4.344 19.789 -13.379 1.00 65.32 H new ATOM 0 HB2 TYR A 46 3.552 16.883 -13.811 1.00 20.04 H new ATOM 0 HB3 TYR A 46 2.924 17.939 -12.560 1.00 20.04 H new ATOM 0 HD1 TYR A 46 2.925 17.253 -16.191 1.00 33.34 H new ATOM 0 HD2 TYR A 46 1.257 19.637 -13.077 1.00 4.53 H new ATOM 0 HE1 TYR A 46 1.160 18.012 -17.720 1.00 23.21 H new ATOM 0 HE2 TYR A 46 -0.510 20.396 -14.603 1.00 43.32 H new ATOM 0 HH TYR A 46 -1.366 20.294 -16.637 1.00 3.41 H new ATOM 727 N LYS A 47 5.461 18.607 -11.396 1.00 12.20 N ATOM 728 CA LYS A 47 6.375 18.166 -10.349 1.00 42.02 C ATOM 729 C LYS A 47 5.606 17.635 -9.143 1.00 73.32 C ATOM 730 O LYS A 47 4.823 18.357 -8.527 1.00 54.24 O ATOM 731 CB LYS A 47 7.285 19.319 -9.920 1.00 64.21 C ATOM 732 CG LYS A 47 8.218 18.963 -8.774 1.00 45.42 C ATOM 733 CD LYS A 47 9.560 19.662 -8.912 1.00 2.21 C ATOM 734 CE LYS A 47 9.629 20.911 -8.047 1.00 73.52 C ATOM 735 NZ LYS A 47 10.429 20.686 -6.811 1.00 25.30 N ATOM 0 H LYS A 47 4.714 19.221 -11.072 1.00 12.20 H new ATOM 0 HA LYS A 47 6.987 17.358 -10.751 1.00 42.02 H new ATOM 0 HB2 LYS A 47 7.880 19.639 -10.776 1.00 64.21 H new ATOM 0 HB3 LYS A 47 6.668 20.168 -9.625 1.00 64.21 H new ATOM 0 HG2 LYS A 47 7.756 19.243 -7.827 1.00 45.42 H new ATOM 0 HG3 LYS A 47 8.369 17.884 -8.748 1.00 45.42 H new ATOM 0 HD2 LYS A 47 10.359 18.977 -8.628 1.00 2.21 H new ATOM 0 HD3 LYS A 47 9.726 19.931 -9.955 1.00 2.21 H new ATOM 0 HE2 LYS A 47 10.069 21.726 -8.621 1.00 73.52 H new ATOM 0 HE3 LYS A 47 8.620 21.221 -7.775 1.00 73.52 H new ATOM 0 HZ1 LYS A 47 10.452 21.560 -6.248 1.00 25.30 H new ATOM 0 HZ2 LYS A 47 9.995 19.925 -6.250 1.00 25.30 H new ATOM 0 HZ3 LYS A 47 11.399 20.415 -7.070 1.00 25.30 H new ATOM 749 N ALA A 48 5.836 16.368 -8.812 1.00 42.13 N ATOM 750 CA ALA A 48 5.168 15.742 -7.678 1.00 12.31 C ATOM 751 C ALA A 48 5.545 16.430 -6.371 1.00 71.30 C ATOM 752 O ALA A 48 6.705 16.407 -5.957 1.00 42.10 O ATOM 753 CB ALA A 48 5.510 14.261 -7.616 1.00 31.20 C ATOM 0 H ALA A 48 6.480 15.756 -9.313 1.00 42.13 H new ATOM 0 HA ALA A 48 4.092 15.849 -7.817 1.00 12.31 H new ATOM 0 HB1 ALA A 48 5.004 13.806 -6.764 1.00 31.20 H new ATOM 0 HB2 ALA A 48 5.184 13.773 -8.535 1.00 31.20 H new ATOM 0 HB3 ALA A 48 6.588 14.141 -7.505 1.00 31.20 H new ATOM 759 N LYS A 49 4.559 17.041 -5.723 1.00 21.30 N ATOM 760 CA LYS A 49 4.787 17.734 -4.460 1.00 45.43 C ATOM 761 C LYS A 49 5.354 16.785 -3.412 1.00 33.44 C ATOM 762 O LYS A 49 6.307 17.119 -2.707 1.00 20.34 O ATOM 763 CB LYS A 49 3.482 18.352 -3.952 1.00 65.22 C ATOM 764 CG LYS A 49 2.714 19.115 -5.018 1.00 33.42 C ATOM 765 CD LYS A 49 1.874 20.227 -4.411 1.00 15.41 C ATOM 766 CE LYS A 49 1.991 21.514 -5.214 1.00 33.42 C ATOM 767 NZ LYS A 49 1.424 22.678 -4.480 1.00 21.43 N ATOM 0 H LYS A 49 3.594 17.070 -6.052 1.00 21.30 H new ATOM 0 HA LYS A 49 5.514 18.527 -4.636 1.00 45.43 H new ATOM 0 HB2 LYS A 49 2.846 17.561 -3.554 1.00 65.22 H new ATOM 0 HB3 LYS A 49 3.707 19.026 -3.126 1.00 65.22 H new ATOM 0 HG2 LYS A 49 3.413 19.538 -5.739 1.00 33.42 H new ATOM 0 HG3 LYS A 49 2.069 18.428 -5.565 1.00 33.42 H new ATOM 0 HD2 LYS A 49 0.830 19.916 -4.370 1.00 15.41 H new ATOM 0 HD3 LYS A 49 2.193 20.407 -3.384 1.00 15.41 H new ATOM 0 HE2 LYS A 49 3.039 21.705 -5.444 1.00 33.42 H new ATOM 0 HE3 LYS A 49 1.472 21.397 -6.166 1.00 33.42 H new ATOM 0 HZ1 LYS A 49 1.523 23.536 -5.060 1.00 21.43 H new ATOM 0 HZ2 LYS A 49 0.417 22.507 -4.283 1.00 21.43 H new ATOM 0 HZ3 LYS A 49 1.935 22.806 -3.583 1.00 21.43 H new ATOM 781 N TYR A 50 4.765 15.598 -3.314 1.00 51.12 N ATOM 782 CA TYR A 50 5.212 14.599 -2.350 1.00 53.15 C ATOM 783 C TYR A 50 5.086 13.192 -2.926 1.00 74.32 C ATOM 784 O TYR A 50 4.632 13.009 -4.056 1.00 60.12 O ATOM 785 CB TYR A 50 4.401 14.708 -1.058 1.00 73.13 C ATOM 786 CG TYR A 50 2.923 14.932 -1.288 1.00 30.43 C ATOM 787 CD1 TYR A 50 2.176 14.039 -2.046 1.00 13.52 C ATOM 788 CD2 TYR A 50 2.275 16.036 -0.749 1.00 20.54 C ATOM 789 CE1 TYR A 50 0.825 14.240 -2.259 1.00 21.14 C ATOM 790 CE2 TYR A 50 0.926 16.243 -0.954 1.00 51.21 C ATOM 791 CZ TYR A 50 0.205 15.343 -1.711 1.00 12.13 C ATOM 792 OH TYR A 50 -1.140 15.546 -1.920 1.00 64.54 O ATOM 0 H TYR A 50 3.977 15.304 -3.891 1.00 51.12 H new ATOM 0 HA TYR A 50 6.262 14.789 -2.129 1.00 53.15 H new ATOM 0 HB2 TYR A 50 4.536 13.796 -0.476 1.00 73.13 H new ATOM 0 HB3 TYR A 50 4.796 15.529 -0.459 1.00 73.13 H new ATOM 0 HD1 TYR A 50 2.659 13.174 -2.476 1.00 13.52 H new ATOM 0 HD2 TYR A 50 2.837 16.745 -0.159 1.00 20.54 H new ATOM 0 HE1 TYR A 50 0.258 13.537 -2.851 1.00 21.14 H new ATOM 0 HE2 TYR A 50 0.437 17.105 -0.524 1.00 51.21 H new ATOM 0 HH TYR A 50 -1.455 16.271 -1.341 1.00 64.54 H new ATOM 802 N TRP A 51 5.491 12.200 -2.141 1.00 44.02 N ATOM 803 CA TRP A 51 5.423 10.808 -2.571 1.00 64.21 C ATOM 804 C TRP A 51 3.998 10.427 -2.956 1.00 15.11 C ATOM 805 O TRP A 51 3.117 10.327 -2.101 1.00 72.52 O ATOM 806 CB TRP A 51 5.929 9.885 -1.462 1.00 72.52 C ATOM 807 CG TRP A 51 6.774 8.756 -1.968 1.00 13.21 C ATOM 808 CD1 TRP A 51 8.067 8.830 -2.404 1.00 2.30 C ATOM 809 CD2 TRP A 51 6.384 7.383 -2.094 1.00 63.41 C ATOM 810 NE1 TRP A 51 8.504 7.586 -2.792 1.00 62.32 N ATOM 811 CE2 TRP A 51 7.491 6.682 -2.611 1.00 12.04 C ATOM 812 CE3 TRP A 51 5.210 6.679 -1.817 1.00 71.33 C ATOM 813 CZ2 TRP A 51 7.455 5.312 -2.857 1.00 43.30 C ATOM 814 CZ3 TRP A 51 5.175 5.320 -2.063 1.00 14.01 C ATOM 815 CH2 TRP A 51 6.292 4.647 -2.578 1.00 41.41 C ATOM 0 H TRP A 51 5.870 12.334 -1.203 1.00 44.02 H new ATOM 0 HA TRP A 51 6.060 10.693 -3.448 1.00 64.21 H new ATOM 0 HB2 TRP A 51 6.508 10.471 -0.748 1.00 72.52 H new ATOM 0 HB3 TRP A 51 5.075 9.476 -0.922 1.00 72.52 H new ATOM 0 HD1 TRP A 51 8.658 9.733 -2.439 1.00 2.30 H new ATOM 0 HE1 TRP A 51 9.432 7.371 -3.156 1.00 62.32 H new ATOM 0 HE3 TRP A 51 4.345 7.188 -1.418 1.00 71.33 H new ATOM 0 HZ2 TRP A 51 8.315 4.793 -3.254 1.00 43.30 H new ATOM 0 HZ3 TRP A 51 4.271 4.766 -1.855 1.00 14.01 H new ATOM 0 HH2 TRP A 51 6.233 3.584 -2.758 1.00 41.41 H new ATOM 826 N THR A 52 3.776 10.212 -4.250 1.00 64.41 N ATOM 827 CA THR A 52 2.459 9.842 -4.748 1.00 10.43 C ATOM 828 C THR A 52 2.550 9.221 -6.137 1.00 55.45 C ATOM 829 O THR A 52 3.401 9.598 -6.942 1.00 73.05 O ATOM 830 CB THR A 52 1.516 11.060 -4.803 1.00 53.30 C ATOM 831 OG1 THR A 52 1.347 11.608 -3.492 1.00 14.42 O ATOM 832 CG2 THR A 52 0.161 10.670 -5.376 1.00 31.45 C ATOM 0 H THR A 52 4.493 10.288 -4.971 1.00 64.41 H new ATOM 0 HA THR A 52 2.053 9.109 -4.051 1.00 10.43 H new ATOM 0 HB THR A 52 1.965 11.811 -5.454 1.00 53.30 H new ATOM 0 HG1 THR A 52 1.490 12.577 -3.522 1.00 14.42 H new ATOM 0 HG21 THR A 52 -0.487 11.546 -5.405 1.00 31.45 H new ATOM 0 HG22 THR A 52 0.291 10.281 -6.386 1.00 31.45 H new ATOM 0 HG23 THR A 52 -0.293 9.903 -4.748 1.00 31.45 H new ATOM 840 N THR A 53 1.667 8.267 -6.413 1.00 11.30 N ATOM 841 CA THR A 53 1.649 7.593 -7.706 1.00 5.03 C ATOM 842 C THR A 53 0.296 7.753 -8.390 1.00 44.53 C ATOM 843 O THR A 53 -0.698 7.162 -7.969 1.00 12.34 O ATOM 844 CB THR A 53 1.963 6.092 -7.561 1.00 40.34 C ATOM 845 OG1 THR A 53 2.521 5.830 -6.269 1.00 64.10 O ATOM 846 CG2 THR A 53 2.935 5.637 -8.640 1.00 13.43 C ATOM 0 H THR A 53 0.955 7.943 -5.759 1.00 11.30 H new ATOM 0 HA THR A 53 2.420 8.061 -8.318 1.00 5.03 H new ATOM 0 HB THR A 53 1.032 5.536 -7.673 1.00 40.34 H new ATOM 0 HG1 THR A 53 2.716 4.873 -6.185 1.00 64.10 H new ATOM 0 HG21 THR A 53 3.142 4.574 -8.518 1.00 13.43 H new ATOM 0 HG22 THR A 53 2.496 5.811 -9.622 1.00 13.43 H new ATOM 0 HG23 THR A 53 3.864 6.200 -8.554 1.00 13.43 H new ATOM 854 N SER A 54 0.265 8.557 -9.449 1.00 61.41 N ATOM 855 CA SER A 54 -0.967 8.797 -10.191 1.00 73.25 C ATOM 856 C SER A 54 -0.714 9.720 -11.378 1.00 43.45 C ATOM 857 O SER A 54 0.196 10.549 -11.372 1.00 22.34 O ATOM 858 CB SER A 54 -2.028 9.407 -9.274 1.00 2.35 C ATOM 859 OG SER A 54 -2.783 10.396 -9.952 1.00 53.10 O ATOM 0 H SER A 54 1.079 9.053 -9.812 1.00 61.41 H new ATOM 0 HA SER A 54 -1.328 7.840 -10.567 1.00 73.25 H new ATOM 0 HB2 SER A 54 -2.693 8.623 -8.911 1.00 2.35 H new ATOM 0 HB3 SER A 54 -1.548 9.848 -8.400 1.00 2.35 H new ATOM 0 HG SER A 54 -3.455 10.769 -9.344 1.00 53.10 H new ATOM 865 N PRO A 55 -1.541 9.576 -12.426 1.00 35.11 N ATOM 866 CA PRO A 55 -1.428 10.388 -13.641 1.00 71.22 C ATOM 867 C PRO A 55 -1.823 11.841 -13.406 1.00 5.02 C ATOM 868 O PRO A 55 -2.668 12.153 -12.566 1.00 15.12 O ATOM 869 CB PRO A 55 -2.408 9.717 -14.607 1.00 43.02 C ATOM 870 CG PRO A 55 -3.404 9.042 -13.729 1.00 21.52 C ATOM 871 CD PRO A 55 -2.648 8.608 -12.503 1.00 45.34 C ATOM 0 HA PRO A 55 -0.403 10.429 -14.011 1.00 71.22 H new ATOM 0 HB2 PRO A 55 -2.886 10.449 -15.258 1.00 43.02 H new ATOM 0 HB3 PRO A 55 -1.900 9.001 -15.252 1.00 43.02 H new ATOM 0 HG2 PRO A 55 -4.216 9.720 -13.467 1.00 21.52 H new ATOM 0 HG3 PRO A 55 -3.853 8.187 -14.234 1.00 21.52 H new ATOM 0 HD2 PRO A 55 -3.274 8.642 -11.612 1.00 45.34 H new ATOM 0 HD3 PRO A 55 -2.282 7.586 -12.597 1.00 45.34 H new ATOM 879 N PRO A 56 -1.199 12.756 -14.163 1.00 73.32 N ATOM 880 CA PRO A 56 -1.470 14.192 -14.056 1.00 11.41 C ATOM 881 C PRO A 56 -2.855 14.561 -14.578 1.00 63.43 C ATOM 882 O PRO A 56 -3.268 14.105 -15.643 1.00 53.22 O ATOM 883 CB PRO A 56 -0.383 14.825 -14.929 1.00 14.04 C ATOM 884 CG PRO A 56 -0.020 13.764 -15.910 1.00 44.42 C ATOM 885 CD PRO A 56 -0.181 12.457 -15.185 1.00 33.52 C ATOM 0 HA PRO A 56 -1.456 14.533 -13.021 1.00 11.41 H new ATOM 0 HB2 PRO A 56 -0.750 15.720 -15.431 1.00 14.04 H new ATOM 0 HB3 PRO A 56 0.479 15.125 -14.333 1.00 14.04 H new ATOM 0 HG2 PRO A 56 -0.666 13.806 -16.787 1.00 44.42 H new ATOM 0 HG3 PRO A 56 1.004 13.892 -16.262 1.00 44.42 H new ATOM 0 HD2 PRO A 56 -0.507 11.663 -15.856 1.00 33.52 H new ATOM 0 HD3 PRO A 56 0.756 12.129 -14.735 1.00 33.52 H new ATOM 893 N SER A 57 -3.566 15.391 -13.821 1.00 74.01 N ATOM 894 CA SER A 57 -4.905 15.818 -14.206 1.00 45.51 C ATOM 895 C SER A 57 -5.502 16.749 -13.154 1.00 50.13 C ATOM 896 O SER A 57 -5.679 17.943 -13.395 1.00 70.23 O ATOM 897 CB SER A 57 -5.814 14.604 -14.403 1.00 12.24 C ATOM 898 OG SER A 57 -6.182 14.458 -15.764 1.00 32.15 O ATOM 0 H SER A 57 -3.237 15.781 -12.938 1.00 74.01 H new ATOM 0 HA SER A 57 -4.829 16.362 -15.147 1.00 45.51 H new ATOM 0 HB2 SER A 57 -5.302 13.704 -14.063 1.00 12.24 H new ATOM 0 HB3 SER A 57 -6.709 14.713 -13.791 1.00 12.24 H new ATOM 0 HG SER A 57 -5.384 14.266 -16.300 1.00 32.15 H new ATOM 904 N ASP A 58 -5.809 16.193 -11.987 1.00 52.52 N ATOM 905 CA ASP A 58 -6.385 16.972 -10.898 1.00 64.32 C ATOM 906 C ASP A 58 -5.791 16.551 -9.556 1.00 4.53 C ATOM 907 O ASP A 58 -5.954 15.408 -9.127 1.00 61.41 O ATOM 908 CB ASP A 58 -7.905 16.807 -10.871 1.00 52.33 C ATOM 909 CG ASP A 58 -8.626 18.123 -10.658 1.00 53.33 C ATOM 910 OD1 ASP A 58 -8.376 18.777 -9.624 1.00 13.11 O ATOM 911 OD2 ASP A 58 -9.443 18.500 -11.526 1.00 11.23 O ATOM 0 H ASP A 58 -5.668 15.206 -11.771 1.00 52.52 H new ATOM 0 HA ASP A 58 -6.145 18.021 -11.069 1.00 64.32 H new ATOM 0 HB2 ASP A 58 -8.236 16.362 -11.810 1.00 52.33 H new ATOM 0 HB3 ASP A 58 -8.178 16.113 -10.076 1.00 52.33 H new ATOM 916 N ASP A 59 -5.104 17.480 -8.901 1.00 20.22 N ATOM 917 CA ASP A 59 -4.487 17.205 -7.609 1.00 1.33 C ATOM 918 C ASP A 59 -5.207 17.954 -6.493 1.00 64.20 C ATOM 919 O ASP A 59 -4.784 19.025 -6.056 1.00 51.53 O ATOM 920 CB ASP A 59 -3.009 17.597 -7.632 1.00 75.51 C ATOM 921 CG ASP A 59 -2.739 18.783 -8.536 1.00 24.41 C ATOM 922 OD1 ASP A 59 -2.479 18.566 -9.738 1.00 1.02 O ATOM 923 OD2 ASP A 59 -2.786 19.929 -8.041 1.00 52.22 O ATOM 0 H ASP A 59 -4.960 18.430 -9.243 1.00 20.22 H new ATOM 0 HA ASP A 59 -4.568 16.135 -7.416 1.00 1.33 H new ATOM 0 HB2 ASP A 59 -2.683 17.834 -6.619 1.00 75.51 H new ATOM 0 HB3 ASP A 59 -2.416 16.746 -7.967 1.00 75.51 H new ATOM 928 N PRO A 60 -6.323 17.380 -6.017 1.00 53.14 N ATOM 929 CA PRO A 60 -7.126 17.977 -4.946 1.00 73.12 C ATOM 930 C PRO A 60 -6.415 17.938 -3.598 1.00 15.00 C ATOM 931 O PRO A 60 -6.844 18.582 -2.640 1.00 73.32 O ATOM 932 CB PRO A 60 -8.381 17.102 -4.914 1.00 72.02 C ATOM 933 CG PRO A 60 -7.942 15.790 -5.468 1.00 22.03 C ATOM 934 CD PRO A 60 -6.886 16.104 -6.490 1.00 72.22 C ATOM 0 HA PRO A 60 -7.330 19.032 -5.129 1.00 73.12 H new ATOM 0 HB2 PRO A 60 -8.763 16.995 -3.899 1.00 72.02 H new ATOM 0 HB3 PRO A 60 -9.182 17.536 -5.512 1.00 72.02 H new ATOM 0 HG2 PRO A 60 -7.545 15.148 -4.682 1.00 22.03 H new ATOM 0 HG3 PRO A 60 -8.778 15.259 -5.922 1.00 22.03 H new ATOM 0 HD2 PRO A 60 -6.127 15.323 -6.537 1.00 72.22 H new ATOM 0 HD3 PRO A 60 -7.310 16.198 -7.490 1.00 72.22 H new ATOM 942 N TYR A 61 -5.327 17.179 -3.531 1.00 33.53 N ATOM 943 CA TYR A 61 -4.557 17.054 -2.298 1.00 42.44 C ATOM 944 C TYR A 61 -3.177 17.686 -2.452 1.00 52.21 C ATOM 945 O TYR A 61 -2.407 17.764 -1.496 1.00 33.41 O ATOM 946 CB TYR A 61 -4.415 15.582 -1.907 1.00 21.20 C ATOM 947 CG TYR A 61 -4.570 14.629 -3.070 1.00 40.40 C ATOM 948 CD1 TYR A 61 -3.536 14.435 -3.978 1.00 21.42 C ATOM 949 CD2 TYR A 61 -5.751 13.921 -3.262 1.00 65.42 C ATOM 950 CE1 TYR A 61 -3.673 13.566 -5.043 1.00 22.31 C ATOM 951 CE2 TYR A 61 -5.897 13.049 -4.323 1.00 71.51 C ATOM 952 CZ TYR A 61 -4.855 12.875 -5.211 1.00 64.31 C ATOM 953 OH TYR A 61 -4.995 12.006 -6.269 1.00 44.34 O ATOM 0 H TYR A 61 -4.958 16.641 -4.315 1.00 33.53 H new ATOM 0 HA TYR A 61 -5.093 17.582 -1.510 1.00 42.44 H new ATOM 0 HB2 TYR A 61 -3.437 15.429 -1.450 1.00 21.20 H new ATOM 0 HB3 TYR A 61 -5.161 15.342 -1.150 1.00 21.20 H new ATOM 0 HD1 TYR A 61 -2.609 14.973 -3.849 1.00 21.42 H new ATOM 0 HD2 TYR A 61 -6.569 14.055 -2.569 1.00 65.42 H new ATOM 0 HE1 TYR A 61 -2.860 13.428 -5.740 1.00 22.31 H new ATOM 0 HE2 TYR A 61 -6.821 12.506 -4.457 1.00 71.51 H new ATOM 0 HH TYR A 61 -5.886 11.599 -6.243 1.00 44.34 H new ATOM 963 N GLY A 62 -2.872 18.138 -3.665 1.00 62.54 N ATOM 964 CA GLY A 62 -1.586 18.758 -3.923 1.00 71.34 C ATOM 965 C GLY A 62 -0.482 17.740 -4.134 1.00 23.10 C ATOM 966 O GLY A 62 0.577 17.824 -3.513 1.00 45.14 O ATOM 0 H GLY A 62 -3.493 18.086 -4.473 1.00 62.54 H new ATOM 0 HA2 GLY A 62 -1.663 19.393 -4.805 1.00 71.34 H new ATOM 0 HA3 GLY A 62 -1.324 19.405 -3.086 1.00 71.34 H new ATOM 970 N SER A 63 -0.732 16.773 -5.012 1.00 24.42 N ATOM 971 CA SER A 63 0.246 15.731 -5.299 1.00 60.22 C ATOM 972 C SER A 63 1.106 16.108 -6.501 1.00 43.44 C ATOM 973 O SER A 63 2.110 15.458 -6.789 1.00 10.33 O ATOM 974 CB SER A 63 -0.458 14.398 -5.558 1.00 40.33 C ATOM 975 OG SER A 63 0.426 13.460 -6.145 1.00 53.50 O ATOM 0 H SER A 63 -1.603 16.690 -5.536 1.00 24.42 H new ATOM 0 HA SER A 63 0.895 15.627 -4.429 1.00 60.22 H new ATOM 0 HB2 SER A 63 -0.846 14.000 -4.620 1.00 40.33 H new ATOM 0 HB3 SER A 63 -1.313 14.557 -6.215 1.00 40.33 H new ATOM 0 HG SER A 63 1.310 13.869 -6.257 1.00 53.50 H new ATOM 981 N TRP A 64 0.702 17.163 -7.200 1.00 14.11 N ATOM 982 CA TRP A 64 1.435 17.628 -8.373 1.00 4.42 C ATOM 983 C TRP A 64 1.496 19.151 -8.409 1.00 4.22 C ATOM 984 O TRP A 64 0.659 19.827 -7.811 1.00 62.03 O ATOM 985 CB TRP A 64 0.778 17.102 -9.651 1.00 55.01 C ATOM 986 CG TRP A 64 1.142 15.682 -9.965 1.00 31.21 C ATOM 987 CD1 TRP A 64 0.345 14.582 -9.826 1.00 70.05 C ATOM 988 CD2 TRP A 64 2.397 15.211 -10.468 1.00 0.44 C ATOM 989 NE1 TRP A 64 1.029 13.455 -10.212 1.00 11.31 N ATOM 990 CE2 TRP A 64 2.289 13.813 -10.611 1.00 0.52 C ATOM 991 CE3 TRP A 64 3.599 15.832 -10.813 1.00 32.22 C ATOM 992 CZ2 TRP A 64 3.339 13.031 -11.084 1.00 21.43 C ATOM 993 CZ3 TRP A 64 4.641 15.054 -11.282 1.00 13.14 C ATOM 994 CH2 TRP A 64 4.505 13.666 -11.414 1.00 13.00 C ATOM 0 H TRP A 64 -0.128 17.712 -6.976 1.00 14.11 H new ATOM 0 HA TRP A 64 2.453 17.244 -8.310 1.00 4.42 H new ATOM 0 HB2 TRP A 64 -0.305 17.179 -9.552 1.00 55.01 H new ATOM 0 HB3 TRP A 64 1.068 17.737 -10.488 1.00 55.01 H new ATOM 0 HD1 TRP A 64 -0.673 14.596 -9.466 1.00 70.05 H new ATOM 0 HE1 TRP A 64 0.658 12.505 -10.203 1.00 11.31 H new ATOM 0 HE3 TRP A 64 3.713 16.902 -10.715 1.00 32.22 H new ATOM 0 HZ2 TRP A 64 3.237 11.961 -11.187 1.00 21.43 H new ATOM 0 HZ3 TRP A 64 5.575 15.524 -11.551 1.00 13.14 H new ATOM 0 HH2 TRP A 64 5.337 13.086 -11.784 1.00 13.00 H new ATOM 1005 N GLU A 65 2.491 19.683 -9.111 1.00 41.53 N ATOM 1006 CA GLU A 65 2.659 21.127 -9.223 1.00 54.44 C ATOM 1007 C GLU A 65 3.164 21.510 -10.612 1.00 21.21 C ATOM 1008 O GLU A 65 4.306 21.222 -10.969 1.00 53.55 O ATOM 1009 CB GLU A 65 3.633 21.632 -8.157 1.00 61.45 C ATOM 1010 CG GLU A 65 3.398 23.079 -7.755 1.00 74.41 C ATOM 1011 CD GLU A 65 4.493 23.620 -6.856 1.00 32.02 C ATOM 1012 OE1 GLU A 65 4.963 22.868 -5.976 1.00 70.23 O ATOM 1013 OE2 GLU A 65 4.881 24.793 -7.033 1.00 64.13 O ATOM 0 H GLU A 65 3.193 19.136 -9.610 1.00 41.53 H new ATOM 0 HA GLU A 65 1.686 21.594 -9.068 1.00 54.44 H new ATOM 0 HB2 GLU A 65 3.551 21.000 -7.273 1.00 61.45 H new ATOM 0 HB3 GLU A 65 4.652 21.528 -8.529 1.00 61.45 H new ATOM 0 HG2 GLU A 65 3.332 23.695 -8.652 1.00 74.41 H new ATOM 0 HG3 GLU A 65 2.440 23.159 -7.242 1.00 74.41 H new ATOM 1020 N TYR A 66 2.305 22.161 -11.388 1.00 2.42 N ATOM 1021 CA TYR A 66 2.661 22.581 -12.738 1.00 30.30 C ATOM 1022 C TYR A 66 3.683 23.713 -12.704 1.00 31.14 C ATOM 1023 O TYR A 66 3.377 24.830 -12.284 1.00 33.42 O ATOM 1024 CB TYR A 66 1.413 23.028 -13.501 1.00 61.22 C ATOM 1025 CG TYR A 66 1.721 23.785 -14.773 1.00 52.22 C ATOM 1026 CD1 TYR A 66 1.888 25.164 -14.763 1.00 25.44 C ATOM 1027 CD2 TYR A 66 1.846 23.120 -15.987 1.00 51.04 C ATOM 1028 CE1 TYR A 66 2.167 25.860 -15.922 1.00 72.43 C ATOM 1029 CE2 TYR A 66 2.127 23.808 -17.152 1.00 71.41 C ATOM 1030 CZ TYR A 66 2.288 25.177 -17.115 1.00 24.11 C ATOM 1031 OH TYR A 66 2.568 25.866 -18.272 1.00 64.22 O ATOM 0 H TYR A 66 1.357 22.409 -11.105 1.00 2.42 H new ATOM 0 HA TYR A 66 3.107 21.729 -13.251 1.00 30.30 H new ATOM 0 HB2 TYR A 66 0.813 22.151 -13.746 1.00 61.22 H new ATOM 0 HB3 TYR A 66 0.806 23.658 -12.851 1.00 61.22 H new ATOM 0 HD1 TYR A 66 1.798 25.702 -13.831 1.00 25.44 H new ATOM 0 HD2 TYR A 66 1.721 22.048 -16.020 1.00 51.04 H new ATOM 0 HE1 TYR A 66 2.290 26.933 -15.895 1.00 72.43 H new ATOM 0 HE2 TYR A 66 2.220 23.276 -18.087 1.00 71.41 H new ATOM 0 HH TYR A 66 2.464 25.268 -19.042 1.00 64.22 H new ATOM 1041 N LEU A 67 4.899 23.417 -13.149 1.00 74.31 N ATOM 1042 CA LEU A 67 5.968 24.408 -13.171 1.00 71.11 C ATOM 1043 C LEU A 67 6.037 25.105 -14.527 1.00 32.22 C ATOM 1044 O LEU A 67 6.526 26.229 -14.635 1.00 22.33 O ATOM 1045 CB LEU A 67 7.311 23.746 -12.856 1.00 64.24 C ATOM 1046 CG LEU A 67 7.319 22.772 -11.679 1.00 34.10 C ATOM 1047 CD1 LEU A 67 8.603 21.958 -11.668 1.00 34.20 C ATOM 1048 CD2 LEU A 67 7.149 23.520 -10.364 1.00 52.45 C ATOM 0 H LEU A 67 5.169 22.498 -13.500 1.00 74.31 H new ATOM 0 HA LEU A 67 5.751 25.157 -12.409 1.00 71.11 H new ATOM 0 HB2 LEU A 67 7.648 23.213 -13.745 1.00 64.24 H new ATOM 0 HB3 LEU A 67 8.042 24.530 -12.658 1.00 64.24 H new ATOM 0 HG LEU A 67 6.479 22.087 -11.795 1.00 34.10 H new ATOM 0 HD11 LEU A 67 8.590 21.270 -10.823 1.00 34.20 H new ATOM 0 HD12 LEU A 67 8.683 21.391 -12.596 1.00 34.20 H new ATOM 0 HD13 LEU A 67 9.458 22.628 -11.578 1.00 34.20 H new ATOM 0 HD21 LEU A 67 7.157 22.809 -9.538 1.00 52.45 H new ATOM 0 HD22 LEU A 67 7.967 24.230 -10.241 1.00 52.45 H new ATOM 0 HD23 LEU A 67 6.201 24.057 -10.371 1.00 52.45 H new ATOM 1060 N GLY A 68 5.542 24.429 -15.560 1.00 64.22 N ATOM 1061 CA GLY A 68 5.556 24.999 -16.894 1.00 51.33 C ATOM 1062 C GLY A 68 5.284 23.966 -17.969 1.00 52.11 C ATOM 1063 O GLY A 68 4.819 22.865 -17.676 1.00 24.22 O ATOM 0 H GLY A 68 5.132 23.497 -15.496 1.00 64.22 H new ATOM 0 HA2 GLY A 68 4.808 25.789 -16.956 1.00 51.33 H new ATOM 0 HA3 GLY A 68 6.525 25.463 -17.077 1.00 51.33 H new ATOM 1067 N GLU A 69 5.573 24.322 -19.216 1.00 74.11 N ATOM 1068 CA GLU A 69 5.354 23.416 -20.339 1.00 70.35 C ATOM 1069 C GLU A 69 6.670 22.800 -20.806 1.00 61.52 C ATOM 1070 O GLU A 69 7.744 23.352 -20.568 1.00 73.01 O ATOM 1071 CB GLU A 69 4.686 24.158 -21.498 1.00 10.32 C ATOM 1072 CG GLU A 69 3.427 23.477 -22.011 1.00 65.54 C ATOM 1073 CD GLU A 69 2.172 24.276 -21.718 1.00 51.03 C ATOM 1074 OE1 GLU A 69 2.111 24.912 -20.646 1.00 24.11 O ATOM 1075 OE2 GLU A 69 1.251 24.263 -22.561 1.00 44.32 O ATOM 0 H GLU A 69 5.959 25.230 -19.475 1.00 74.11 H new ATOM 0 HA GLU A 69 4.697 22.614 -20.003 1.00 70.35 H new ATOM 0 HB2 GLU A 69 4.437 25.169 -21.176 1.00 10.32 H new ATOM 0 HB3 GLU A 69 5.398 24.251 -22.318 1.00 10.32 H new ATOM 0 HG2 GLU A 69 3.513 23.324 -23.087 1.00 65.54 H new ATOM 0 HG3 GLU A 69 3.340 22.491 -21.555 1.00 65.54 H new ATOM 1082 N ALA A 70 6.577 21.655 -21.471 1.00 14.40 N ATOM 1083 CA ALA A 70 7.758 20.964 -21.974 1.00 21.13 C ATOM 1084 C ALA A 70 8.644 21.907 -22.780 1.00 51.24 C ATOM 1085 O ALA A 70 9.832 22.054 -22.494 1.00 15.13 O ATOM 1086 CB ALA A 70 7.350 19.767 -22.820 1.00 63.30 C ATOM 0 H ALA A 70 5.695 21.185 -21.675 1.00 14.40 H new ATOM 0 HA ALA A 70 8.333 20.610 -21.118 1.00 21.13 H new ATOM 0 HB1 ALA A 70 8.242 19.261 -23.189 1.00 63.30 H new ATOM 0 HB2 ALA A 70 6.765 19.075 -22.214 1.00 63.30 H new ATOM 0 HB3 ALA A 70 6.750 20.106 -23.665 1.00 63.30 H new