USER MOD reduce.3.24.130724 H: found=0, std=0, add=506, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 506 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 35 SER OG : rot -97:sc= 0.664 USER MOD Set 1.2: A 38 HIS :FLIP no HE2:sc= -1.82 F(o=-2.4,f=-1.2) USER MOD Single : A 27 THR OG1 : rot 27:sc= 0.0467 USER MOD Single : A 29 SER OG : rot 180:sc= -0.0975 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= 0.0388 X(o=0.039,f=-0.17) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot -76:sc= 0.276 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 55 GLN : amide:sc= -0.389 X(o=-0.39,f=-0.39) USER MOD Single : A 56 MET CE :methyl -141:sc= -4.42 (180deg=-6.54!) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 HIS : no HD1:sc= -0.0683 X(o=-0.068,f=-0.27) USER MOD Single : A 64 THR OG1 : rot -75:sc= 1.07 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 76 THR OG1 : rot 180:sc= 0 USER MOD Single : A 80 SER OG : rot -57:sc= 1.29 USER MOD Single : A 83 GLN : amide:sc= -0.351 K(o=-0.35,f=-3.8!) USER MOD Single : A 85 GLN : amide:sc= -0.0728 K(o=-0.073,f=-1.9!) USER MOD Single : A 89 MET CE :methyl -170:sc= -1.42 (180deg=-1.7) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 ASN : amide:sc= -1.15 K(o=-1.1,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 357 N THR A 27 0.963 15.349 6.163 1.00 0.00 N ATOM 358 CA THR A 27 -0.120 14.490 5.703 1.00 0.00 C ATOM 359 C THR A 27 0.085 13.052 6.165 1.00 0.00 C ATOM 360 O THR A 27 1.129 12.451 5.913 1.00 0.00 O ATOM 361 CB THR A 27 -0.242 14.511 4.167 1.00 0.00 C ATOM 362 OG1 THR A 27 -0.501 15.845 3.715 1.00 0.00 O ATOM 363 CG2 THR A 27 -1.354 13.585 3.700 1.00 0.00 C ATOM 0 HA THR A 27 -1.039 14.882 6.138 1.00 0.00 H new ATOM 0 HB THR A 27 0.700 14.162 3.744 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.131 16.486 4.357 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.421 13.617 2.613 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.138 12.566 4.021 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.301 13.908 4.132 1.00 0.00 H new ATOM 371 N VAL A 28 -0.919 12.504 6.843 1.00 0.00 N ATOM 372 CA VAL A 28 -0.850 11.135 7.339 1.00 0.00 C ATOM 373 C VAL A 28 -2.032 10.310 6.845 1.00 0.00 C ATOM 374 O VAL A 28 -3.173 10.539 7.247 1.00 0.00 O ATOM 375 CB VAL A 28 -0.819 11.097 8.878 1.00 0.00 C ATOM 376 CG1 VAL A 28 -0.751 9.662 9.377 1.00 0.00 C ATOM 377 CG2 VAL A 28 0.352 11.911 9.409 1.00 0.00 C ATOM 0 H VAL A 28 -1.790 12.988 7.061 1.00 0.00 H new ATOM 0 HA VAL A 28 0.075 10.705 6.953 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.741 11.543 9.252 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.730 9.656 10.467 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -1.626 9.114 9.028 1.00 0.00 H new ATOM 0 HG13 VAL A 28 0.152 9.186 8.994 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.358 11.873 10.498 1.00 0.00 H new ATOM 0 HG22 VAL A 28 1.285 11.498 9.026 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.253 12.946 9.083 1.00 0.00 H new ATOM 387 N SER A 29 -1.752 9.350 5.970 1.00 0.00 N ATOM 388 CA SER A 29 -2.793 8.492 5.417 1.00 0.00 C ATOM 389 C SER A 29 -2.438 7.019 5.600 1.00 0.00 C ATOM 390 O SER A 29 -1.264 6.650 5.622 1.00 0.00 O ATOM 391 CB SER A 29 -3.001 8.797 3.932 1.00 0.00 C ATOM 392 OG SER A 29 -1.853 8.450 3.176 1.00 0.00 O ATOM 0 H SER A 29 -0.813 9.147 5.629 1.00 0.00 H new ATOM 0 HA SER A 29 -3.719 8.695 5.955 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.865 8.245 3.561 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.220 9.857 3.802 1.00 0.00 H new ATOM 0 HG SER A 29 -2.011 8.652 2.230 1.00 0.00 H new ATOM 398 N SER A 30 -3.463 6.182 5.733 1.00 0.00 N ATOM 399 CA SER A 30 -3.261 4.750 5.918 1.00 0.00 C ATOM 400 C SER A 30 -3.731 3.972 4.694 1.00 0.00 C ATOM 401 O SER A 30 -4.621 4.414 3.967 1.00 0.00 O ATOM 402 CB SER A 30 -4.006 4.266 7.163 1.00 0.00 C ATOM 403 OG SER A 30 -5.390 4.554 7.073 1.00 0.00 O ATOM 0 H SER A 30 -4.441 6.471 5.716 1.00 0.00 H new ATOM 0 HA SER A 30 -2.194 4.572 6.050 1.00 0.00 H new ATOM 0 HB2 SER A 30 -3.862 3.192 7.282 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.589 4.744 8.049 1.00 0.00 H new ATOM 0 HG SER A 30 -5.844 4.233 7.880 1.00 0.00 H new ATOM 409 N VAL A 31 -3.128 2.809 4.471 1.00 0.00 N ATOM 410 CA VAL A 31 -3.485 1.967 3.336 1.00 0.00 C ATOM 411 C VAL A 31 -4.063 0.635 3.800 1.00 0.00 C ATOM 412 O VAL A 31 -3.641 0.082 4.815 1.00 0.00 O ATOM 413 CB VAL A 31 -2.268 1.697 2.431 1.00 0.00 C ATOM 414 CG1 VAL A 31 -2.554 0.545 1.481 1.00 0.00 C ATOM 415 CG2 VAL A 31 -1.890 2.953 1.661 1.00 0.00 C ATOM 0 H VAL A 31 -2.389 2.428 5.062 1.00 0.00 H new ATOM 0 HA VAL A 31 -4.239 2.509 2.766 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.424 1.415 3.060 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.683 0.369 0.850 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.773 -0.355 2.056 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.411 0.794 0.855 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.028 2.745 1.026 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.730 3.266 1.041 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.640 3.749 2.363 1.00 0.00 H new ATOM 425 N ALA A 32 -5.034 0.123 3.050 1.00 0.00 N ATOM 426 CA ALA A 32 -5.669 -1.146 3.383 1.00 0.00 C ATOM 427 C ALA A 32 -4.759 -2.321 3.043 1.00 0.00 C ATOM 428 O ALA A 32 -4.591 -2.671 1.875 1.00 0.00 O ATOM 429 CB ALA A 32 -6.999 -1.278 2.655 1.00 0.00 C ATOM 0 H ALA A 32 -5.398 0.568 2.207 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.852 -1.161 4.457 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.462 -2.230 2.913 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.658 -0.462 2.951 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.830 -1.236 1.579 1.00 0.00 H new ATOM 435 N ALA A 33 -4.173 -2.926 4.071 1.00 0.00 N ATOM 436 CA ALA A 33 -3.280 -4.063 3.881 1.00 0.00 C ATOM 437 C ALA A 33 -3.396 -5.051 5.038 1.00 0.00 C ATOM 438 O ALA A 33 -3.524 -4.669 6.202 1.00 0.00 O ATOM 439 CB ALA A 33 -1.844 -3.587 3.732 1.00 0.00 C ATOM 0 H ALA A 33 -4.301 -2.648 5.044 1.00 0.00 H new ATOM 0 HA ALA A 33 -3.576 -4.578 2.967 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.189 -4.446 3.591 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -1.767 -2.927 2.868 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.545 -3.046 4.630 1.00 0.00 H new ATOM 445 N PRO A 34 -3.351 -6.351 4.713 1.00 0.00 N ATOM 446 CA PRO A 34 -3.448 -7.420 5.711 1.00 0.00 C ATOM 447 C PRO A 34 -2.211 -7.497 6.600 1.00 0.00 C ATOM 448 O PRO A 34 -1.335 -6.636 6.536 1.00 0.00 O ATOM 449 CB PRO A 34 -3.577 -8.687 4.863 1.00 0.00 C ATOM 450 CG PRO A 34 -2.932 -8.342 3.565 1.00 0.00 C ATOM 451 CD PRO A 34 -3.200 -6.878 3.346 1.00 0.00 C ATOM 0 HA PRO A 34 -4.281 -7.263 6.396 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.082 -9.534 5.338 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.622 -8.966 4.724 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.861 -8.542 3.596 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -3.345 -8.940 2.753 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.379 -6.394 2.817 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.100 -6.719 2.752 1.00 0.00 H new ATOM 459 N SER A 35 -2.147 -8.535 7.428 1.00 0.00 N ATOM 460 CA SER A 35 -1.019 -8.724 8.332 1.00 0.00 C ATOM 461 C SER A 35 -0.531 -10.169 8.298 1.00 0.00 C ATOM 462 O SER A 35 0.415 -10.532 8.997 1.00 0.00 O ATOM 463 CB SER A 35 -1.413 -8.340 9.760 1.00 0.00 C ATOM 464 OG SER A 35 -1.545 -6.936 9.892 1.00 0.00 O ATOM 0 H SER A 35 -2.864 -9.258 7.491 1.00 0.00 H new ATOM 0 HA SER A 35 -0.207 -8.077 8.000 1.00 0.00 H new ATOM 0 HB2 SER A 35 -2.354 -8.823 10.023 1.00 0.00 H new ATOM 0 HB3 SER A 35 -0.660 -8.705 10.459 1.00 0.00 H new ATOM 0 HG SER A 35 -0.716 -6.562 10.258 1.00 0.00 H new ATOM 470 N TRP A 36 -1.183 -10.987 7.482 1.00 0.00 N ATOM 471 CA TRP A 36 -0.817 -12.394 7.356 1.00 0.00 C ATOM 472 C TRP A 36 0.370 -12.565 6.414 1.00 0.00 C ATOM 473 O TRP A 36 1.036 -13.601 6.421 1.00 0.00 O ATOM 474 CB TRP A 36 -2.008 -13.210 6.849 1.00 0.00 C ATOM 475 CG TRP A 36 -2.513 -12.755 5.513 1.00 0.00 C ATOM 476 CD1 TRP A 36 -3.527 -11.871 5.278 1.00 0.00 C ATOM 477 CD2 TRP A 36 -2.030 -13.165 4.230 1.00 0.00 C ATOM 478 NE1 TRP A 36 -3.703 -11.707 3.926 1.00 0.00 N ATOM 479 CE2 TRP A 36 -2.796 -12.488 3.260 1.00 0.00 C ATOM 480 CE3 TRP A 36 -1.022 -14.035 3.805 1.00 0.00 C ATOM 481 CZ2 TRP A 36 -2.586 -12.658 1.895 1.00 0.00 C ATOM 482 CZ3 TRP A 36 -0.815 -14.203 2.448 1.00 0.00 C ATOM 483 CH2 TRP A 36 -1.593 -13.516 1.506 1.00 0.00 C ATOM 0 H TRP A 36 -1.968 -10.702 6.897 1.00 0.00 H new ATOM 0 HA TRP A 36 -0.530 -12.758 8.342 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -1.719 -14.259 6.782 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -2.818 -13.148 7.576 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -4.105 -11.374 6.043 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -4.397 -11.101 3.488 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -0.416 -14.567 4.523 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -3.186 -12.131 1.168 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -0.041 -14.875 2.108 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -1.405 -13.667 0.453 1.00 0.00 H new ATOM 494 N LEU A 37 0.629 -11.543 5.605 1.00 0.00 N ATOM 495 CA LEU A 37 1.738 -11.581 4.657 1.00 0.00 C ATOM 496 C LEU A 37 2.833 -10.599 5.060 1.00 0.00 C ATOM 497 O LEU A 37 3.688 -10.241 4.251 1.00 0.00 O ATOM 498 CB LEU A 37 1.240 -11.256 3.247 1.00 0.00 C ATOM 499 CG LEU A 37 0.195 -10.143 3.145 1.00 0.00 C ATOM 500 CD1 LEU A 37 0.839 -8.785 3.373 1.00 0.00 C ATOM 501 CD2 LEU A 37 -0.498 -10.186 1.790 1.00 0.00 C ATOM 0 H LEU A 37 0.087 -10.679 5.586 1.00 0.00 H new ATOM 0 HA LEU A 37 2.157 -12.587 4.666 1.00 0.00 H new ATOM 0 HB2 LEU A 37 2.098 -10.979 2.635 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.819 -12.163 2.814 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.555 -10.301 3.920 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.081 -8.005 3.297 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.289 -8.758 4.365 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.609 -8.617 2.621 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -1.238 -9.388 1.734 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.240 -10.052 0.999 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.993 -11.149 1.665 1.00 0.00 H new ATOM 513 N HIS A 38 2.801 -10.169 6.318 1.00 0.00 N ATOM 514 CA HIS A 38 3.794 -9.232 6.830 1.00 0.00 C ATOM 515 C HIS A 38 5.208 -9.722 6.537 1.00 0.00 C ATOM 516 O HIS A 38 6.047 -8.969 6.043 1.00 0.00 O ATOM 517 CB HIS A 38 3.612 -9.035 8.335 1.00 0.00 C ATOM 518 CG HIS A 38 2.667 -7.926 8.685 1.00 0.00 C ATOM 519 ND1 HIS A 38 2.134 -6.944 7.921 1.00 0.00 N flip ATOM 520 CD2 HIS A 38 2.167 -7.735 9.956 1.00 0.00 C flip ATOM 521 CE1 HIS A 38 1.328 -6.186 8.736 1.00 0.00 C flip ATOM 522 NE2 HIS A 38 1.366 -6.686 9.958 1.00 0.00 N flip ATOM 0 H HIS A 38 2.099 -10.454 7.000 1.00 0.00 H new ATOM 0 HA HIS A 38 3.649 -8.277 6.325 1.00 0.00 H new ATOM 0 HB2 HIS A 38 3.247 -9.964 8.773 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.583 -8.830 8.786 1.00 0.00 H new ATOM 0 HD1 HIS A 38 2.300 -6.794 6.926 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.395 -8.348 10.815 1.00 0.00 H new ATOM 0 HE1 HIS A 38 0.757 -5.323 8.428 1.00 0.00 H new ATOM 530 N ARG A 39 5.465 -10.990 6.845 1.00 0.00 N ATOM 531 CA ARG A 39 6.778 -11.580 6.616 1.00 0.00 C ATOM 532 C ARG A 39 7.203 -11.416 5.160 1.00 0.00 C ATOM 533 O ARG A 39 8.382 -11.533 4.829 1.00 0.00 O ATOM 534 CB ARG A 39 6.766 -13.065 6.989 1.00 0.00 C ATOM 535 CG ARG A 39 5.841 -13.902 6.122 1.00 0.00 C ATOM 536 CD ARG A 39 6.294 -15.353 6.065 1.00 0.00 C ATOM 537 NE ARG A 39 7.541 -15.507 5.321 1.00 0.00 N ATOM 538 CZ ARG A 39 8.354 -16.550 5.459 1.00 0.00 C ATOM 539 NH1 ARG A 39 8.051 -17.523 6.306 1.00 0.00 N ATOM 540 NH2 ARG A 39 9.472 -16.619 4.746 1.00 0.00 N ATOM 0 H ARG A 39 4.781 -11.627 7.253 1.00 0.00 H new ATOM 0 HA ARG A 39 7.497 -11.058 7.248 1.00 0.00 H new ATOM 0 HB2 ARG A 39 7.779 -13.459 6.910 1.00 0.00 H new ATOM 0 HB3 ARG A 39 6.464 -13.167 8.031 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.826 -13.852 6.516 1.00 0.00 H new ATOM 0 HG3 ARG A 39 5.812 -13.489 5.114 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.427 -15.731 7.078 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.516 -15.958 5.599 1.00 0.00 H new ATOM 0 HE ARG A 39 7.802 -14.775 4.660 1.00 0.00 H new ATOM 0 HH11 ARG A 39 7.192 -17.473 6.854 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.677 -18.322 6.410 1.00 0.00 H new ATOM 0 HH21 ARG A 39 9.707 -15.872 4.093 1.00 0.00 H new ATOM 0 HH22 ARG A 39 10.096 -17.419 4.852 1.00 0.00 H new ATOM 554 N PHE A 40 6.232 -11.142 4.294 1.00 0.00 N ATOM 555 CA PHE A 40 6.505 -10.962 2.872 1.00 0.00 C ATOM 556 C PHE A 40 6.587 -9.481 2.517 1.00 0.00 C ATOM 557 O PHE A 40 7.532 -9.039 1.864 1.00 0.00 O ATOM 558 CB PHE A 40 5.419 -11.640 2.034 1.00 0.00 C ATOM 559 CG PHE A 40 5.466 -13.141 2.092 1.00 0.00 C ATOM 560 CD1 PHE A 40 6.533 -13.836 1.545 1.00 0.00 C ATOM 561 CD2 PHE A 40 4.443 -13.855 2.695 1.00 0.00 C ATOM 562 CE1 PHE A 40 6.577 -15.216 1.599 1.00 0.00 C ATOM 563 CE2 PHE A 40 4.483 -15.236 2.750 1.00 0.00 C ATOM 564 CZ PHE A 40 5.552 -15.917 2.203 1.00 0.00 C ATOM 0 H PHE A 40 5.250 -11.040 4.552 1.00 0.00 H new ATOM 0 HA PHE A 40 7.467 -11.424 2.650 1.00 0.00 H new ATOM 0 HB2 PHE A 40 4.442 -11.302 2.378 1.00 0.00 H new ATOM 0 HB3 PHE A 40 5.520 -11.321 0.997 1.00 0.00 H new ATOM 0 HD1 PHE A 40 7.338 -13.294 1.072 1.00 0.00 H new ATOM 0 HD2 PHE A 40 3.605 -13.327 3.127 1.00 0.00 H new ATOM 0 HE1 PHE A 40 7.413 -15.747 1.169 1.00 0.00 H new ATOM 0 HE2 PHE A 40 3.678 -15.782 3.221 1.00 0.00 H new ATOM 0 HZ PHE A 40 5.587 -16.996 2.247 1.00 0.00 H new ATOM 574 N ILE A 41 5.587 -8.719 2.951 1.00 0.00 N ATOM 575 CA ILE A 41 5.546 -7.288 2.681 1.00 0.00 C ATOM 576 C ILE A 41 6.818 -6.600 3.163 1.00 0.00 C ATOM 577 O ILE A 41 7.232 -5.578 2.612 1.00 0.00 O ATOM 578 CB ILE A 41 4.330 -6.623 3.353 1.00 0.00 C ATOM 579 CG1 ILE A 41 3.921 -5.364 2.585 1.00 0.00 C ATOM 580 CG2 ILE A 41 4.645 -6.286 4.803 1.00 0.00 C ATOM 581 CD1 ILE A 41 2.499 -4.924 2.860 1.00 0.00 C ATOM 0 H ILE A 41 4.796 -9.070 3.491 1.00 0.00 H new ATOM 0 HA ILE A 41 5.462 -7.174 1.600 1.00 0.00 H new ATOM 0 HB ILE A 41 3.495 -7.324 3.336 1.00 0.00 H new ATOM 0 HG12 ILE A 41 4.601 -4.553 2.845 1.00 0.00 H new ATOM 0 HG13 ILE A 41 4.036 -5.546 1.517 1.00 0.00 H new ATOM 0 HG21 ILE A 41 3.776 -5.817 5.264 1.00 0.00 H new ATOM 0 HG22 ILE A 41 4.894 -7.200 5.343 1.00 0.00 H new ATOM 0 HG23 ILE A 41 5.491 -5.600 4.842 1.00 0.00 H new ATOM 0 HD11 ILE A 41 2.278 -4.026 2.283 1.00 0.00 H new ATOM 0 HD12 ILE A 41 1.810 -5.719 2.573 1.00 0.00 H new ATOM 0 HD13 ILE A 41 2.384 -4.710 3.922 1.00 0.00 H new ATOM 593 N ILE A 42 7.437 -7.166 4.194 1.00 0.00 N ATOM 594 CA ILE A 42 8.664 -6.609 4.749 1.00 0.00 C ATOM 595 C ILE A 42 9.894 -7.202 4.068 1.00 0.00 C ATOM 596 O ILE A 42 10.758 -6.475 3.581 1.00 0.00 O ATOM 597 CB ILE A 42 8.760 -6.857 6.265 1.00 0.00 C ATOM 598 CG1 ILE A 42 7.606 -6.165 6.992 1.00 0.00 C ATOM 599 CG2 ILE A 42 10.099 -6.368 6.798 1.00 0.00 C ATOM 600 CD1 ILE A 42 7.413 -6.642 8.415 1.00 0.00 C ATOM 0 H ILE A 42 7.108 -8.011 4.662 1.00 0.00 H new ATOM 0 HA ILE A 42 8.633 -5.535 4.567 1.00 0.00 H new ATOM 0 HB ILE A 42 8.688 -7.929 6.448 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.785 -5.090 6.999 1.00 0.00 H new ATOM 0 HG13 ILE A 42 6.685 -6.331 6.434 1.00 0.00 H new ATOM 0 HG21 ILE A 42 10.152 -6.550 7.871 1.00 0.00 H new ATOM 0 HG22 ILE A 42 10.907 -6.903 6.299 1.00 0.00 H new ATOM 0 HG23 ILE A 42 10.199 -5.300 6.606 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.578 -6.108 8.868 1.00 0.00 H new ATOM 0 HD12 ILE A 42 7.202 -7.711 8.415 1.00 0.00 H new ATOM 0 HD13 ILE A 42 8.320 -6.451 8.989 1.00 0.00 H new ATOM 612 N GLY A 43 9.964 -8.529 4.039 1.00 0.00 N ATOM 613 CA GLY A 43 11.090 -9.198 3.414 1.00 0.00 C ATOM 614 C GLY A 43 12.168 -9.573 4.412 1.00 0.00 C ATOM 615 O GLY A 43 12.020 -9.342 5.613 1.00 0.00 O ATOM 0 H GLY A 43 9.262 -9.153 4.437 1.00 0.00 H new ATOM 0 HA2 GLY A 43 10.739 -10.097 2.908 1.00 0.00 H new ATOM 0 HA3 GLY A 43 11.517 -8.548 2.650 1.00 0.00 H new ATOM 687 N ASN A 48 12.490 -5.385 1.419 1.00 0.00 N ATOM 688 CA ASN A 48 11.458 -4.699 0.651 1.00 0.00 C ATOM 689 C ASN A 48 11.173 -3.318 1.235 1.00 0.00 C ATOM 690 O ASN A 48 10.895 -2.368 0.502 1.00 0.00 O ATOM 691 CB ASN A 48 10.173 -5.530 0.628 1.00 0.00 C ATOM 692 CG ASN A 48 10.349 -6.845 -0.106 1.00 0.00 C ATOM 693 OD1 ASN A 48 10.891 -6.885 -1.210 1.00 0.00 O ATOM 694 ND2 ASN A 48 9.888 -7.930 0.506 1.00 0.00 N ATOM 0 HA ASN A 48 11.821 -4.575 -0.369 1.00 0.00 H new ATOM 0 HB2 ASN A 48 9.853 -5.728 1.651 1.00 0.00 H new ATOM 0 HB3 ASN A 48 9.380 -4.954 0.152 1.00 0.00 H new ATOM 0 HD21 ASN A 48 9.977 -8.843 0.061 1.00 0.00 H new ATOM 0 HD22 ASN A 48 9.445 -7.850 1.421 1.00 0.00 H new ATOM 701 N LEU A 49 11.245 -3.214 2.557 1.00 0.00 N ATOM 702 CA LEU A 49 10.997 -1.949 3.240 1.00 0.00 C ATOM 703 C LEU A 49 12.093 -0.936 2.926 1.00 0.00 C ATOM 704 O LEU A 49 11.813 0.223 2.624 1.00 0.00 O ATOM 705 CB LEU A 49 10.909 -2.171 4.751 1.00 0.00 C ATOM 706 CG LEU A 49 9.559 -2.658 5.280 1.00 0.00 C ATOM 707 CD1 LEU A 49 9.648 -2.962 6.768 1.00 0.00 C ATOM 708 CD2 LEU A 49 8.476 -1.625 5.009 1.00 0.00 C ATOM 0 H LEU A 49 11.473 -3.991 3.178 1.00 0.00 H new ATOM 0 HA LEU A 49 10.047 -1.551 2.882 1.00 0.00 H new ATOM 0 HB2 LEU A 49 11.672 -2.896 5.037 1.00 0.00 H new ATOM 0 HB3 LEU A 49 11.156 -1.234 5.251 1.00 0.00 H new ATOM 0 HG LEU A 49 9.295 -3.577 4.757 1.00 0.00 H new ATOM 0 HD11 LEU A 49 8.679 -3.307 7.127 1.00 0.00 H new ATOM 0 HD12 LEU A 49 10.395 -3.738 6.937 1.00 0.00 H new ATOM 0 HD13 LEU A 49 9.934 -2.059 7.307 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.522 -1.988 5.392 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.733 -0.689 5.505 1.00 0.00 H new ATOM 0 HD23 LEU A 49 8.395 -1.456 3.935 1.00 0.00 H new ATOM 720 N ALA A 50 13.343 -1.382 2.998 1.00 0.00 N ATOM 721 CA ALA A 50 14.481 -0.516 2.718 1.00 0.00 C ATOM 722 C ALA A 50 14.323 0.178 1.370 1.00 0.00 C ATOM 723 O ALA A 50 14.707 1.336 1.207 1.00 0.00 O ATOM 724 CB ALA A 50 15.775 -1.317 2.754 1.00 0.00 C ATOM 0 H ALA A 50 13.593 -2.339 3.248 1.00 0.00 H new ATOM 0 HA ALA A 50 14.521 0.252 3.490 1.00 0.00 H new ATOM 0 HB1 ALA A 50 16.617 -0.658 2.543 1.00 0.00 H new ATOM 0 HB2 ALA A 50 15.900 -1.761 3.741 1.00 0.00 H new ATOM 0 HB3 ALA A 50 15.735 -2.106 2.003 1.00 0.00 H new ATOM 730 N LYS A 51 13.756 -0.537 0.404 1.00 0.00 N ATOM 731 CA LYS A 51 13.546 0.010 -0.931 1.00 0.00 C ATOM 732 C LYS A 51 12.628 1.228 -0.883 1.00 0.00 C ATOM 733 O LYS A 51 13.011 2.322 -1.296 1.00 0.00 O ATOM 734 CB LYS A 51 12.950 -1.055 -1.853 1.00 0.00 C ATOM 735 CG LYS A 51 13.994 -1.916 -2.543 1.00 0.00 C ATOM 736 CD LYS A 51 14.658 -1.175 -3.691 1.00 0.00 C ATOM 737 CE LYS A 51 13.889 -1.357 -4.990 1.00 0.00 C ATOM 738 NZ LYS A 51 14.733 -1.063 -6.181 1.00 0.00 N ATOM 0 H LYS A 51 13.433 -1.498 0.521 1.00 0.00 H new ATOM 0 HA LYS A 51 14.513 0.322 -1.324 1.00 0.00 H new ATOM 0 HB2 LYS A 51 12.288 -1.697 -1.272 1.00 0.00 H new ATOM 0 HB3 LYS A 51 12.337 -0.566 -2.610 1.00 0.00 H new ATOM 0 HG2 LYS A 51 14.750 -2.221 -1.820 1.00 0.00 H new ATOM 0 HG3 LYS A 51 13.526 -2.826 -2.918 1.00 0.00 H new ATOM 0 HD2 LYS A 51 14.723 -0.114 -3.451 1.00 0.00 H new ATOM 0 HD3 LYS A 51 15.678 -1.537 -3.817 1.00 0.00 H new ATOM 0 HE2 LYS A 51 13.518 -2.380 -5.052 1.00 0.00 H new ATOM 0 HE3 LYS A 51 13.018 -0.701 -4.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 14.172 -1.199 -7.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 15.067 -0.079 -6.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 15.551 -1.706 -6.194 1.00 0.00 H new ATOM 752 N ILE A 52 11.417 1.030 -0.373 1.00 0.00 N ATOM 753 CA ILE A 52 10.447 2.112 -0.268 1.00 0.00 C ATOM 754 C ILE A 52 11.017 3.287 0.520 1.00 0.00 C ATOM 755 O ILE A 52 10.929 4.438 0.091 1.00 0.00 O ATOM 756 CB ILE A 52 9.146 1.639 0.407 1.00 0.00 C ATOM 757 CG1 ILE A 52 8.576 0.425 -0.330 1.00 0.00 C ATOM 758 CG2 ILE A 52 8.128 2.768 0.446 1.00 0.00 C ATOM 759 CD1 ILE A 52 7.528 -0.325 0.462 1.00 0.00 C ATOM 0 H ILE A 52 11.085 0.130 -0.026 1.00 0.00 H new ATOM 0 HA ILE A 52 10.223 2.434 -1.285 1.00 0.00 H new ATOM 0 HB ILE A 52 9.372 1.345 1.432 1.00 0.00 H new ATOM 0 HG12 ILE A 52 8.140 0.754 -1.273 1.00 0.00 H new ATOM 0 HG13 ILE A 52 9.391 -0.256 -0.576 1.00 0.00 H new ATOM 0 HG21 ILE A 52 7.214 2.418 0.926 1.00 0.00 H new ATOM 0 HG22 ILE A 52 8.536 3.606 1.011 1.00 0.00 H new ATOM 0 HG23 ILE A 52 7.903 3.090 -0.571 1.00 0.00 H new ATOM 0 HD11 ILE A 52 7.168 -1.173 -0.121 1.00 0.00 H new ATOM 0 HD12 ILE A 52 7.964 -0.685 1.394 1.00 0.00 H new ATOM 0 HD13 ILE A 52 6.695 0.341 0.685 1.00 0.00 H new ATOM 771 N THR A 53 11.605 2.989 1.674 1.00 0.00 N ATOM 772 CA THR A 53 12.190 4.020 2.523 1.00 0.00 C ATOM 773 C THR A 53 13.402 4.659 1.854 1.00 0.00 C ATOM 774 O THR A 53 13.761 5.795 2.159 1.00 0.00 O ATOM 775 CB THR A 53 12.613 3.449 3.889 1.00 0.00 C ATOM 776 OG1 THR A 53 13.435 2.291 3.703 1.00 0.00 O ATOM 777 CG2 THR A 53 11.395 3.084 4.724 1.00 0.00 C ATOM 0 H THR A 53 11.689 2.042 2.043 1.00 0.00 H new ATOM 0 HA THR A 53 11.422 4.778 2.677 1.00 0.00 H new ATOM 0 HB THR A 53 13.180 4.215 4.418 1.00 0.00 H new ATOM 0 HG1 THR A 53 12.873 1.528 3.454 1.00 0.00 H new ATOM 0 HG21 THR A 53 11.719 2.683 5.684 1.00 0.00 H new ATOM 0 HG22 THR A 53 10.787 3.974 4.889 1.00 0.00 H new ATOM 0 HG23 THR A 53 10.805 2.334 4.198 1.00 0.00 H new ATOM 785 N GLN A 54 14.026 3.921 0.941 1.00 0.00 N ATOM 786 CA GLN A 54 15.197 4.417 0.230 1.00 0.00 C ATOM 787 C GLN A 54 14.814 5.531 -0.741 1.00 0.00 C ATOM 788 O GLN A 54 15.610 6.429 -1.014 1.00 0.00 O ATOM 789 CB GLN A 54 15.882 3.278 -0.528 1.00 0.00 C ATOM 790 CG GLN A 54 17.051 3.733 -1.385 1.00 0.00 C ATOM 791 CD GLN A 54 17.863 2.573 -1.927 1.00 0.00 C ATOM 792 OE1 GLN A 54 18.410 1.774 -1.166 1.00 0.00 O ATOM 793 NE2 GLN A 54 17.947 2.475 -3.248 1.00 0.00 N ATOM 0 H GLN A 54 13.740 2.978 0.677 1.00 0.00 H new ATOM 0 HA GLN A 54 15.891 4.823 0.966 1.00 0.00 H new ATOM 0 HB2 GLN A 54 16.235 2.537 0.189 1.00 0.00 H new ATOM 0 HB3 GLN A 54 15.148 2.783 -1.163 1.00 0.00 H new ATOM 0 HG2 GLN A 54 16.676 4.329 -2.217 1.00 0.00 H new ATOM 0 HG3 GLN A 54 17.699 4.381 -0.795 1.00 0.00 H new ATOM 0 HE21 GLN A 54 17.478 3.159 -3.841 1.00 0.00 H new ATOM 0 HE22 GLN A 54 18.481 1.715 -3.670 1.00 0.00 H new ATOM 802 N GLN A 55 13.591 5.463 -1.258 1.00 0.00 N ATOM 803 CA GLN A 55 13.104 6.465 -2.199 1.00 0.00 C ATOM 804 C GLN A 55 12.315 7.552 -1.476 1.00 0.00 C ATOM 805 O GLN A 55 12.362 8.722 -1.854 1.00 0.00 O ATOM 806 CB GLN A 55 12.229 5.809 -3.268 1.00 0.00 C ATOM 807 CG GLN A 55 13.014 4.979 -4.271 1.00 0.00 C ATOM 808 CD GLN A 55 14.193 5.733 -4.856 1.00 0.00 C ATOM 809 OE1 GLN A 55 14.028 6.790 -5.465 1.00 0.00 O ATOM 810 NE2 GLN A 55 15.391 5.191 -4.672 1.00 0.00 N ATOM 0 H GLN A 55 12.920 4.726 -1.041 1.00 0.00 H new ATOM 0 HA GLN A 55 13.967 6.926 -2.679 1.00 0.00 H new ATOM 0 HB2 GLN A 55 11.491 5.172 -2.781 1.00 0.00 H new ATOM 0 HB3 GLN A 55 11.679 6.584 -3.802 1.00 0.00 H new ATOM 0 HG2 GLN A 55 13.373 4.072 -3.785 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.350 4.667 -5.078 1.00 0.00 H new ATOM 0 HE21 GLN A 55 15.480 4.313 -4.161 1.00 0.00 H new ATOM 0 HE22 GLN A 55 16.222 5.653 -5.042 1.00 0.00 H new ATOM 819 N MET A 56 11.591 7.158 -0.434 1.00 0.00 N ATOM 820 CA MET A 56 10.793 8.099 0.342 1.00 0.00 C ATOM 821 C MET A 56 11.261 8.142 1.794 1.00 0.00 C ATOM 822 O MET A 56 10.628 7.588 2.692 1.00 0.00 O ATOM 823 CB MET A 56 9.314 7.715 0.284 1.00 0.00 C ATOM 824 CG MET A 56 8.711 7.829 -1.107 1.00 0.00 C ATOM 825 SD MET A 56 9.487 6.715 -2.294 1.00 0.00 S ATOM 826 CE MET A 56 8.919 5.128 -1.691 1.00 0.00 C ATOM 0 H MET A 56 11.541 6.193 -0.108 1.00 0.00 H new ATOM 0 HA MET A 56 10.922 9.090 -0.093 1.00 0.00 H new ATOM 0 HB2 MET A 56 9.199 6.691 0.638 1.00 0.00 H new ATOM 0 HB3 MET A 56 8.754 8.353 0.967 1.00 0.00 H new ATOM 0 HG2 MET A 56 7.644 7.612 -1.055 1.00 0.00 H new ATOM 0 HG3 MET A 56 8.811 8.856 -1.459 1.00 0.00 H new ATOM 0 HE1 MET A 56 9.724 4.398 -1.775 1.00 0.00 H new ATOM 0 HE2 MET A 56 8.621 5.221 -0.647 1.00 0.00 H new ATOM 0 HE3 MET A 56 8.066 4.798 -2.284 1.00 0.00 H new ATOM 836 N PRO A 57 12.398 8.815 2.030 1.00 0.00 N ATOM 837 CA PRO A 57 12.975 8.948 3.370 1.00 0.00 C ATOM 838 C PRO A 57 12.140 9.845 4.277 1.00 0.00 C ATOM 839 O PRO A 57 12.239 9.774 5.501 1.00 0.00 O ATOM 840 CB PRO A 57 14.344 9.581 3.105 1.00 0.00 C ATOM 841 CG PRO A 57 14.182 10.307 1.815 1.00 0.00 C ATOM 842 CD PRO A 57 13.204 9.501 1.006 1.00 0.00 C ATOM 0 HA PRO A 57 13.025 7.990 3.888 1.00 0.00 H new ATOM 0 HB2 PRO A 57 14.628 10.260 3.909 1.00 0.00 H new ATOM 0 HB3 PRO A 57 15.124 8.823 3.037 1.00 0.00 H new ATOM 0 HG2 PRO A 57 13.811 11.319 1.980 1.00 0.00 H new ATOM 0 HG3 PRO A 57 15.136 10.398 1.296 1.00 0.00 H new ATOM 0 HD2 PRO A 57 12.589 10.137 0.370 1.00 0.00 H new ATOM 0 HD3 PRO A 57 13.712 8.792 0.352 1.00 0.00 H new ATOM 850 N LYS A 58 11.315 10.690 3.666 1.00 0.00 N ATOM 851 CA LYS A 58 10.460 11.602 4.418 1.00 0.00 C ATOM 852 C LYS A 58 9.156 10.919 4.817 1.00 0.00 C ATOM 853 O LYS A 58 8.432 11.402 5.688 1.00 0.00 O ATOM 854 CB LYS A 58 10.160 12.853 3.588 1.00 0.00 C ATOM 855 CG LYS A 58 11.401 13.642 3.208 1.00 0.00 C ATOM 856 CD LYS A 58 11.077 15.106 2.964 1.00 0.00 C ATOM 857 CE LYS A 58 12.318 15.893 2.570 1.00 0.00 C ATOM 858 NZ LYS A 58 12.013 17.333 2.347 1.00 0.00 N ATOM 0 H LYS A 58 11.221 10.762 2.653 1.00 0.00 H new ATOM 0 HA LYS A 58 10.990 11.894 5.325 1.00 0.00 H new ATOM 0 HB2 LYS A 58 9.634 12.559 2.680 1.00 0.00 H new ATOM 0 HB3 LYS A 58 9.487 13.500 4.151 1.00 0.00 H new ATOM 0 HG2 LYS A 58 12.143 13.560 4.002 1.00 0.00 H new ATOM 0 HG3 LYS A 58 11.846 13.212 2.311 1.00 0.00 H new ATOM 0 HD2 LYS A 58 10.328 15.188 2.177 1.00 0.00 H new ATOM 0 HD3 LYS A 58 10.641 15.538 3.865 1.00 0.00 H new ATOM 0 HE2 LYS A 58 13.072 15.798 3.352 1.00 0.00 H new ATOM 0 HE3 LYS A 58 12.745 15.467 1.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 12.884 17.835 2.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 11.313 17.425 1.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 11.629 17.746 3.221 1.00 0.00 H new ATOM 872 N VAL A 59 8.863 9.791 4.176 1.00 0.00 N ATOM 873 CA VAL A 59 7.647 9.041 4.466 1.00 0.00 C ATOM 874 C VAL A 59 7.917 7.926 5.470 1.00 0.00 C ATOM 875 O VAL A 59 8.751 7.051 5.234 1.00 0.00 O ATOM 876 CB VAL A 59 7.045 8.431 3.187 1.00 0.00 C ATOM 877 CG1 VAL A 59 5.851 7.551 3.526 1.00 0.00 C ATOM 878 CG2 VAL A 59 6.649 9.528 2.210 1.00 0.00 C ATOM 0 H VAL A 59 9.451 9.377 3.453 1.00 0.00 H new ATOM 0 HA VAL A 59 6.934 9.746 4.893 1.00 0.00 H new ATOM 0 HB VAL A 59 7.802 7.807 2.711 1.00 0.00 H new ATOM 0 HG11 VAL A 59 5.439 7.129 2.610 1.00 0.00 H new ATOM 0 HG12 VAL A 59 6.169 6.744 4.186 1.00 0.00 H new ATOM 0 HG13 VAL A 59 5.088 8.149 4.025 1.00 0.00 H new ATOM 0 HG21 VAL A 59 6.225 9.079 1.311 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.908 10.179 2.675 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.529 10.113 1.943 1.00 0.00 H new ATOM 888 N HIS A 60 7.205 7.961 6.592 1.00 0.00 N ATOM 889 CA HIS A 60 7.366 6.952 7.632 1.00 0.00 C ATOM 890 C HIS A 60 6.378 5.806 7.435 1.00 0.00 C ATOM 891 O HIS A 60 5.171 6.025 7.330 1.00 0.00 O ATOM 892 CB HIS A 60 7.171 7.577 9.014 1.00 0.00 C ATOM 893 CG HIS A 60 8.425 8.158 9.591 1.00 0.00 C ATOM 894 ND1 HIS A 60 9.619 7.471 9.642 1.00 0.00 N ATOM 895 CD2 HIS A 60 8.666 9.370 10.143 1.00 0.00 C ATOM 896 CE1 HIS A 60 10.540 8.235 10.201 1.00 0.00 C ATOM 897 NE2 HIS A 60 9.987 9.393 10.514 1.00 0.00 N ATOM 0 H HIS A 60 6.511 8.678 6.804 1.00 0.00 H new ATOM 0 HA HIS A 60 8.378 6.552 7.562 1.00 0.00 H new ATOM 0 HB2 HIS A 60 6.415 8.360 8.946 1.00 0.00 H new ATOM 0 HB3 HIS A 60 6.785 6.819 9.695 1.00 0.00 H new ATOM 0 HD2 HIS A 60 7.952 10.170 10.268 1.00 0.00 H new ATOM 0 HE1 HIS A 60 11.570 7.960 10.373 1.00 0.00 H new ATOM 0 HE2 HIS A 60 10.464 10.177 10.959 1.00 0.00 H new ATOM 905 N ILE A 61 6.899 4.584 7.386 1.00 0.00 N ATOM 906 CA ILE A 61 6.063 3.405 7.202 1.00 0.00 C ATOM 907 C ILE A 61 5.860 2.663 8.519 1.00 0.00 C ATOM 908 O ILE A 61 6.825 2.291 9.188 1.00 0.00 O ATOM 909 CB ILE A 61 6.673 2.437 6.170 1.00 0.00 C ATOM 910 CG1 ILE A 61 6.912 3.159 4.842 1.00 0.00 C ATOM 911 CG2 ILE A 61 5.763 1.235 5.970 1.00 0.00 C ATOM 912 CD1 ILE A 61 7.712 2.345 3.848 1.00 0.00 C ATOM 0 H ILE A 61 7.896 4.385 7.471 1.00 0.00 H new ATOM 0 HA ILE A 61 5.099 3.757 6.833 1.00 0.00 H new ATOM 0 HB ILE A 61 7.632 2.083 6.547 1.00 0.00 H new ATOM 0 HG12 ILE A 61 5.950 3.416 4.399 1.00 0.00 H new ATOM 0 HG13 ILE A 61 7.434 4.096 5.036 1.00 0.00 H new ATOM 0 HG21 ILE A 61 6.207 0.560 5.238 1.00 0.00 H new ATOM 0 HG22 ILE A 61 5.638 0.711 6.918 1.00 0.00 H new ATOM 0 HG23 ILE A 61 4.790 1.571 5.610 1.00 0.00 H new ATOM 0 HD11 ILE A 61 7.843 2.918 2.930 1.00 0.00 H new ATOM 0 HD12 ILE A 61 8.688 2.110 4.272 1.00 0.00 H new ATOM 0 HD13 ILE A 61 7.181 1.419 3.625 1.00 0.00 H new ATOM 924 N GLU A 62 4.600 2.451 8.885 1.00 0.00 N ATOM 925 CA GLU A 62 4.272 1.753 10.122 1.00 0.00 C ATOM 926 C GLU A 62 3.378 0.547 9.846 1.00 0.00 C ATOM 927 O GLU A 62 2.607 0.539 8.885 1.00 0.00 O ATOM 928 CB GLU A 62 3.578 2.703 11.101 1.00 0.00 C ATOM 929 CG GLU A 62 3.033 2.010 12.339 1.00 0.00 C ATOM 930 CD GLU A 62 4.125 1.613 13.314 1.00 0.00 C ATOM 931 OE1 GLU A 62 4.874 0.662 13.010 1.00 0.00 O ATOM 932 OE2 GLU A 62 4.231 2.256 14.380 1.00 0.00 O ATOM 0 H GLU A 62 3.790 2.752 8.343 1.00 0.00 H new ATOM 0 HA GLU A 62 5.202 1.400 10.567 1.00 0.00 H new ATOM 0 HB2 GLU A 62 4.284 3.474 11.408 1.00 0.00 H new ATOM 0 HB3 GLU A 62 2.759 3.207 10.587 1.00 0.00 H new ATOM 0 HG2 GLU A 62 2.327 2.672 12.840 1.00 0.00 H new ATOM 0 HG3 GLU A 62 2.478 1.121 12.039 1.00 0.00 H new ATOM 939 N PHE A 63 3.485 -0.468 10.696 1.00 0.00 N ATOM 940 CA PHE A 63 2.688 -1.680 10.543 1.00 0.00 C ATOM 941 C PHE A 63 1.910 -1.984 11.819 1.00 0.00 C ATOM 942 O PHE A 63 2.492 -2.136 12.895 1.00 0.00 O ATOM 943 CB PHE A 63 3.587 -2.865 10.185 1.00 0.00 C ATOM 944 CG PHE A 63 3.771 -3.054 8.707 1.00 0.00 C ATOM 945 CD1 PHE A 63 2.719 -3.478 7.913 1.00 0.00 C ATOM 946 CD2 PHE A 63 4.998 -2.805 8.111 1.00 0.00 C ATOM 947 CE1 PHE A 63 2.887 -3.653 6.551 1.00 0.00 C ATOM 948 CE2 PHE A 63 5.172 -2.978 6.751 1.00 0.00 C ATOM 949 CZ PHE A 63 4.114 -3.401 5.970 1.00 0.00 C ATOM 0 H PHE A 63 4.115 -0.476 11.498 1.00 0.00 H new ATOM 0 HA PHE A 63 1.975 -1.517 9.735 1.00 0.00 H new ATOM 0 HB2 PHE A 63 4.563 -2.723 10.649 1.00 0.00 H new ATOM 0 HB3 PHE A 63 3.161 -3.774 10.609 1.00 0.00 H new ATOM 0 HD1 PHE A 63 1.757 -3.674 8.362 1.00 0.00 H new ATOM 0 HD2 PHE A 63 5.828 -2.472 8.717 1.00 0.00 H new ATOM 0 HE1 PHE A 63 2.059 -3.986 5.943 1.00 0.00 H new ATOM 0 HE2 PHE A 63 6.134 -2.783 6.300 1.00 0.00 H new ATOM 0 HZ PHE A 63 4.246 -3.534 4.906 1.00 0.00 H new ATOM 959 N THR A 64 0.589 -2.070 11.695 1.00 0.00 N ATOM 960 CA THR A 64 -0.270 -2.353 12.838 1.00 0.00 C ATOM 961 C THR A 64 -0.458 -3.855 13.025 1.00 0.00 C ATOM 962 O THR A 64 -0.217 -4.638 12.108 1.00 0.00 O ATOM 963 CB THR A 64 -1.651 -1.690 12.681 1.00 0.00 C ATOM 964 OG1 THR A 64 -2.288 -2.160 11.487 1.00 0.00 O ATOM 965 CG2 THR A 64 -1.521 -0.175 12.628 1.00 0.00 C ATOM 0 H THR A 64 0.091 -1.948 10.813 1.00 0.00 H new ATOM 0 HA THR A 64 0.225 -1.939 13.716 1.00 0.00 H new ATOM 0 HB THR A 64 -2.258 -1.958 13.546 1.00 0.00 H new ATOM 0 HG1 THR A 64 -1.873 -1.737 10.707 1.00 0.00 H new ATOM 0 HG21 THR A 64 -2.509 0.271 12.517 1.00 0.00 H new ATOM 0 HG22 THR A 64 -1.063 0.183 13.550 1.00 0.00 H new ATOM 0 HG23 THR A 64 -0.898 0.107 11.779 1.00 0.00 H new ATOM 973 N GLU A 65 -0.890 -4.248 14.219 1.00 0.00 N ATOM 974 CA GLU A 65 -1.110 -5.656 14.525 1.00 0.00 C ATOM 975 C GLU A 65 -2.592 -6.008 14.433 1.00 0.00 C ATOM 976 O GLU A 65 -2.962 -7.044 13.883 1.00 0.00 O ATOM 977 CB GLU A 65 -0.583 -5.985 15.924 1.00 0.00 C ATOM 978 CG GLU A 65 -1.284 -5.220 17.034 1.00 0.00 C ATOM 979 CD GLU A 65 -2.610 -5.842 17.425 1.00 0.00 C ATOM 980 OE1 GLU A 65 -2.641 -7.067 17.673 1.00 0.00 O ATOM 981 OE2 GLU A 65 -3.616 -5.106 17.484 1.00 0.00 O ATOM 0 H GLU A 65 -1.094 -3.612 14.989 1.00 0.00 H new ATOM 0 HA GLU A 65 -0.567 -6.250 13.790 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -0.696 -7.054 16.104 1.00 0.00 H new ATOM 0 HB3 GLU A 65 0.484 -5.767 15.962 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -0.634 -5.179 17.908 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -1.450 -4.192 16.712 1.00 0.00 H new ATOM 988 N GLY A 66 -3.437 -5.136 14.978 1.00 0.00 N ATOM 989 CA GLY A 66 -4.868 -5.372 14.947 1.00 0.00 C ATOM 990 C GLY A 66 -5.572 -4.535 13.898 1.00 0.00 C ATOM 991 O GLY A 66 -6.473 -5.016 13.212 1.00 0.00 O ATOM 0 H GLY A 66 -3.155 -4.271 15.440 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -5.055 -6.428 14.750 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -5.291 -5.151 15.927 1.00 0.00 H new ATOM 995 N GLU A 67 -5.161 -3.277 13.773 1.00 0.00 N ATOM 996 CA GLU A 67 -5.760 -2.370 12.802 1.00 0.00 C ATOM 997 C GLU A 67 -5.676 -2.950 11.393 1.00 0.00 C ATOM 998 O GLU A 67 -6.404 -2.530 10.493 1.00 0.00 O ATOM 999 CB GLU A 67 -5.065 -1.007 12.845 1.00 0.00 C ATOM 1000 CG GLU A 67 -5.137 -0.331 14.204 1.00 0.00 C ATOM 1001 CD GLU A 67 -4.124 -0.887 15.187 1.00 0.00 C ATOM 1002 OE1 GLU A 67 -2.968 -0.415 15.177 1.00 0.00 O ATOM 1003 OE2 GLU A 67 -4.487 -1.793 15.965 1.00 0.00 O ATOM 0 H GLU A 67 -4.415 -2.863 14.332 1.00 0.00 H new ATOM 0 HA GLU A 67 -6.810 -2.242 13.063 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -4.019 -1.133 12.566 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -5.518 -0.354 12.099 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -4.970 0.739 14.082 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -6.140 -0.453 14.614 1.00 0.00 H new ATOM 1010 N ASP A 68 -4.786 -3.918 11.210 1.00 0.00 N ATOM 1011 CA ASP A 68 -4.606 -4.556 9.911 1.00 0.00 C ATOM 1012 C ASP A 68 -4.530 -3.515 8.799 1.00 0.00 C ATOM 1013 O ASP A 68 -5.243 -3.606 7.799 1.00 0.00 O ATOM 1014 CB ASP A 68 -5.752 -5.532 9.636 1.00 0.00 C ATOM 1015 CG ASP A 68 -7.112 -4.870 9.737 1.00 0.00 C ATOM 1016 OD1 ASP A 68 -7.609 -4.706 10.871 1.00 0.00 O ATOM 1017 OD2 ASP A 68 -7.680 -4.517 8.683 1.00 0.00 O ATOM 0 H ASP A 68 -4.177 -4.279 11.945 1.00 0.00 H new ATOM 0 HA ASP A 68 -3.666 -5.107 9.932 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -5.632 -5.958 8.640 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -5.700 -6.358 10.345 1.00 0.00 H new ATOM 1022 N LYS A 69 -3.663 -2.526 8.979 1.00 0.00 N ATOM 1023 CA LYS A 69 -3.492 -1.467 7.993 1.00 0.00 C ATOM 1024 C LYS A 69 -2.121 -0.811 8.129 1.00 0.00 C ATOM 1025 O LYS A 69 -1.490 -0.885 9.183 1.00 0.00 O ATOM 1026 CB LYS A 69 -4.591 -0.414 8.149 1.00 0.00 C ATOM 1027 CG LYS A 69 -4.694 0.153 9.555 1.00 0.00 C ATOM 1028 CD LYS A 69 -5.197 1.587 9.543 1.00 0.00 C ATOM 1029 CE LYS A 69 -5.292 2.156 10.950 1.00 0.00 C ATOM 1030 NZ LYS A 69 -5.823 3.548 10.951 1.00 0.00 N ATOM 0 H LYS A 69 -3.066 -2.436 9.801 1.00 0.00 H new ATOM 0 HA LYS A 69 -3.564 -1.914 7.002 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -4.404 0.401 7.450 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -5.548 -0.856 7.873 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -5.368 -0.465 10.149 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -3.717 0.113 10.037 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -4.527 2.204 8.944 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -6.177 1.626 9.067 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -5.938 1.521 11.556 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -4.306 2.143 11.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -5.872 3.900 11.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -5.193 4.160 10.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -6.775 3.557 10.531 1.00 0.00 H new ATOM 1044 N ILE A 70 -1.669 -0.168 7.058 1.00 0.00 N ATOM 1045 CA ILE A 70 -0.375 0.503 7.060 1.00 0.00 C ATOM 1046 C ILE A 70 -0.539 2.012 7.202 1.00 0.00 C ATOM 1047 O ILE A 70 -1.172 2.660 6.368 1.00 0.00 O ATOM 1048 CB ILE A 70 0.418 0.201 5.774 1.00 0.00 C ATOM 1049 CG1 ILE A 70 0.646 -1.304 5.631 1.00 0.00 C ATOM 1050 CG2 ILE A 70 1.744 0.946 5.784 1.00 0.00 C ATOM 1051 CD1 ILE A 70 1.114 -1.716 4.252 1.00 0.00 C ATOM 0 H ILE A 70 -2.180 -0.097 6.178 1.00 0.00 H new ATOM 0 HA ILE A 70 0.179 0.119 7.916 1.00 0.00 H new ATOM 0 HB ILE A 70 -0.162 0.543 4.917 1.00 0.00 H new ATOM 0 HG12 ILE A 70 1.384 -1.623 6.367 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -0.282 -1.827 5.863 1.00 0.00 H new ATOM 0 HG21 ILE A 70 2.293 0.723 4.869 1.00 0.00 H new ATOM 0 HG22 ILE A 70 1.558 2.018 5.844 1.00 0.00 H new ATOM 0 HG23 ILE A 70 2.332 0.631 6.646 1.00 0.00 H new ATOM 0 HD11 ILE A 70 1.255 -2.796 4.223 1.00 0.00 H new ATOM 0 HD12 ILE A 70 0.366 -1.428 3.513 1.00 0.00 H new ATOM 0 HD13 ILE A 70 2.058 -1.221 4.025 1.00 0.00 H new ATOM 1063 N THR A 71 0.038 2.567 8.264 1.00 0.00 N ATOM 1064 CA THR A 71 -0.042 4.001 8.514 1.00 0.00 C ATOM 1065 C THR A 71 1.155 4.732 7.920 1.00 0.00 C ATOM 1066 O THR A 71 2.304 4.424 8.238 1.00 0.00 O ATOM 1067 CB THR A 71 -0.117 4.303 10.023 1.00 0.00 C ATOM 1068 OG1 THR A 71 -1.269 3.672 10.592 1.00 0.00 O ATOM 1069 CG2 THR A 71 -0.179 5.804 10.271 1.00 0.00 C ATOM 0 H THR A 71 0.565 2.045 8.964 1.00 0.00 H new ATOM 0 HA THR A 71 -0.954 4.355 8.033 1.00 0.00 H new ATOM 0 HB THR A 71 0.783 3.909 10.496 1.00 0.00 H new ATOM 0 HG1 THR A 71 -1.309 3.867 11.552 1.00 0.00 H new ATOM 0 HG21 THR A 71 -0.231 5.994 11.343 1.00 0.00 H new ATOM 0 HG22 THR A 71 0.713 6.278 9.862 1.00 0.00 H new ATOM 0 HG23 THR A 71 -1.063 6.217 9.786 1.00 0.00 H new ATOM 1077 N LEU A 72 0.880 5.701 7.053 1.00 0.00 N ATOM 1078 CA LEU A 72 1.937 6.477 6.414 1.00 0.00 C ATOM 1079 C LEU A 72 1.956 7.909 6.939 1.00 0.00 C ATOM 1080 O LEU A 72 0.910 8.484 7.235 1.00 0.00 O ATOM 1081 CB LEU A 72 1.747 6.482 4.896 1.00 0.00 C ATOM 1082 CG LEU A 72 2.010 5.156 4.183 1.00 0.00 C ATOM 1083 CD1 LEU A 72 3.402 4.639 4.513 1.00 0.00 C ATOM 1084 CD2 LEU A 72 0.954 4.128 4.560 1.00 0.00 C ATOM 0 H LEU A 72 -0.065 5.968 6.777 1.00 0.00 H new ATOM 0 HA LEU A 72 2.892 6.009 6.654 1.00 0.00 H new ATOM 0 HB2 LEU A 72 0.725 6.792 4.679 1.00 0.00 H new ATOM 0 HB3 LEU A 72 2.407 7.238 4.470 1.00 0.00 H new ATOM 0 HG LEU A 72 1.954 5.327 3.108 1.00 0.00 H new ATOM 0 HD11 LEU A 72 3.571 3.694 3.996 1.00 0.00 H new ATOM 0 HD12 LEU A 72 4.146 5.367 4.191 1.00 0.00 H new ATOM 0 HD13 LEU A 72 3.487 4.485 5.589 1.00 0.00 H new ATOM 0 HD21 LEU A 72 1.158 3.190 4.043 1.00 0.00 H new ATOM 0 HD22 LEU A 72 0.977 3.961 5.637 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -0.031 4.495 4.271 1.00 0.00 H new ATOM 1096 N GLU A 73 3.153 8.478 7.051 1.00 0.00 N ATOM 1097 CA GLU A 73 3.306 9.843 7.540 1.00 0.00 C ATOM 1098 C GLU A 73 4.317 10.613 6.697 1.00 0.00 C ATOM 1099 O GLU A 73 5.428 10.141 6.456 1.00 0.00 O ATOM 1100 CB GLU A 73 3.747 9.836 9.006 1.00 0.00 C ATOM 1101 CG GLU A 73 2.703 9.273 9.953 1.00 0.00 C ATOM 1102 CD GLU A 73 3.294 8.835 11.279 1.00 0.00 C ATOM 1103 OE1 GLU A 73 4.321 8.125 11.264 1.00 0.00 O ATOM 1104 OE2 GLU A 73 2.730 9.200 12.331 1.00 0.00 O ATOM 0 H GLU A 73 4.029 8.015 6.810 1.00 0.00 H new ATOM 0 HA GLU A 73 2.340 10.341 7.461 1.00 0.00 H new ATOM 0 HB2 GLU A 73 4.662 9.251 9.098 1.00 0.00 H new ATOM 0 HB3 GLU A 73 3.988 10.855 9.309 1.00 0.00 H new ATOM 0 HG2 GLU A 73 1.936 10.027 10.132 1.00 0.00 H new ATOM 0 HG3 GLU A 73 2.210 8.423 9.481 1.00 0.00 H new ATOM 1111 N GLY A 74 3.923 11.801 6.248 1.00 0.00 N ATOM 1112 CA GLY A 74 4.805 12.617 5.435 1.00 0.00 C ATOM 1113 C GLY A 74 4.047 13.521 4.483 1.00 0.00 C ATOM 1114 O GLY A 74 2.831 13.688 4.588 1.00 0.00 O ATOM 0 H GLY A 74 3.008 12.213 6.433 1.00 0.00 H new ATOM 0 HA2 GLY A 74 5.434 13.225 6.085 1.00 0.00 H new ATOM 0 HA3 GLY A 74 5.470 11.969 4.864 1.00 0.00 H new ATOM 1118 N PRO A 75 4.772 14.125 3.530 1.00 0.00 N ATOM 1119 CA PRO A 75 4.180 15.028 2.539 1.00 0.00 C ATOM 1120 C PRO A 75 3.297 14.291 1.537 1.00 0.00 C ATOM 1121 O PRO A 75 3.711 13.296 0.943 1.00 0.00 O ATOM 1122 CB PRO A 75 5.399 15.630 1.835 1.00 0.00 C ATOM 1123 CG PRO A 75 6.477 14.616 2.011 1.00 0.00 C ATOM 1124 CD PRO A 75 6.225 13.972 3.346 1.00 0.00 C ATOM 0 HA PRO A 75 3.528 15.769 3.001 1.00 0.00 H new ATOM 0 HB2 PRO A 75 5.196 15.813 0.780 1.00 0.00 H new ATOM 0 HB3 PRO A 75 5.679 16.586 2.277 1.00 0.00 H new ATOM 0 HG2 PRO A 75 6.452 13.877 1.210 1.00 0.00 H new ATOM 0 HG3 PRO A 75 7.461 15.084 1.983 1.00 0.00 H new ATOM 0 HD2 PRO A 75 6.522 12.923 3.349 1.00 0.00 H new ATOM 0 HD3 PRO A 75 6.785 14.464 4.141 1.00 0.00 H new ATOM 1132 N THR A 76 2.076 14.786 1.355 1.00 0.00 N ATOM 1133 CA THR A 76 1.134 14.174 0.427 1.00 0.00 C ATOM 1134 C THR A 76 1.818 13.797 -0.882 1.00 0.00 C ATOM 1135 O THR A 76 1.434 12.827 -1.535 1.00 0.00 O ATOM 1136 CB THR A 76 -0.047 15.116 0.123 1.00 0.00 C ATOM 1137 OG1 THR A 76 -0.954 14.486 -0.787 1.00 0.00 O ATOM 1138 CG2 THR A 76 0.446 16.428 -0.470 1.00 0.00 C ATOM 0 H THR A 76 1.717 15.609 1.839 1.00 0.00 H new ATOM 0 HA THR A 76 0.756 13.272 0.909 1.00 0.00 H new ATOM 0 HB THR A 76 -0.563 15.330 1.059 1.00 0.00 H new ATOM 0 HG1 THR A 76 -1.702 15.090 -0.974 1.00 0.00 H new ATOM 0 HG21 THR A 76 -0.405 17.077 -0.676 1.00 0.00 H new ATOM 0 HG22 THR A 76 1.113 16.919 0.238 1.00 0.00 H new ATOM 0 HG23 THR A 76 0.984 16.229 -1.397 1.00 0.00 H new ATOM 1146 N GLU A 77 2.833 14.569 -1.258 1.00 0.00 N ATOM 1147 CA GLU A 77 3.570 14.314 -2.490 1.00 0.00 C ATOM 1148 C GLU A 77 4.231 12.939 -2.453 1.00 0.00 C ATOM 1149 O GLU A 77 4.010 12.108 -3.335 1.00 0.00 O ATOM 1150 CB GLU A 77 4.629 15.396 -2.710 1.00 0.00 C ATOM 1151 CG GLU A 77 5.480 15.171 -3.948 1.00 0.00 C ATOM 1152 CD GLU A 77 6.373 16.355 -4.265 1.00 0.00 C ATOM 1153 OE1 GLU A 77 5.948 17.503 -4.020 1.00 0.00 O ATOM 1154 OE2 GLU A 77 7.500 16.133 -4.758 1.00 0.00 O ATOM 0 H GLU A 77 3.163 15.375 -0.728 1.00 0.00 H new ATOM 0 HA GLU A 77 2.862 14.336 -3.318 1.00 0.00 H new ATOM 0 HB2 GLU A 77 4.136 16.365 -2.790 1.00 0.00 H new ATOM 0 HB3 GLU A 77 5.279 15.440 -1.836 1.00 0.00 H new ATOM 0 HG2 GLU A 77 6.097 14.284 -3.804 1.00 0.00 H new ATOM 0 HG3 GLU A 77 4.830 14.973 -4.800 1.00 0.00 H new ATOM 1161 N ASP A 78 5.044 12.707 -1.429 1.00 0.00 N ATOM 1162 CA ASP A 78 5.738 11.435 -1.276 1.00 0.00 C ATOM 1163 C ASP A 78 4.768 10.332 -0.864 1.00 0.00 C ATOM 1164 O ASP A 78 4.795 9.229 -1.411 1.00 0.00 O ATOM 1165 CB ASP A 78 6.856 11.560 -0.239 1.00 0.00 C ATOM 1166 CG ASP A 78 7.909 12.574 -0.642 1.00 0.00 C ATOM 1167 OD1 ASP A 78 7.535 13.723 -0.955 1.00 0.00 O ATOM 1168 OD2 ASP A 78 9.106 12.217 -0.647 1.00 0.00 O ATOM 0 H ASP A 78 5.239 13.384 -0.692 1.00 0.00 H new ATOM 0 HA ASP A 78 6.174 11.170 -2.239 1.00 0.00 H new ATOM 0 HB2 ASP A 78 6.427 11.848 0.721 1.00 0.00 H new ATOM 0 HB3 ASP A 78 7.327 10.587 -0.098 1.00 0.00 H new ATOM 1173 N VAL A 79 3.911 10.637 0.105 1.00 0.00 N ATOM 1174 CA VAL A 79 2.930 9.673 0.591 1.00 0.00 C ATOM 1175 C VAL A 79 2.224 8.977 -0.567 1.00 0.00 C ATOM 1176 O VAL A 79 1.949 7.778 -0.510 1.00 0.00 O ATOM 1177 CB VAL A 79 1.877 10.346 1.490 1.00 0.00 C ATOM 1178 CG1 VAL A 79 0.852 9.329 1.967 1.00 0.00 C ATOM 1179 CG2 VAL A 79 2.547 11.035 2.670 1.00 0.00 C ATOM 0 H VAL A 79 3.876 11.544 0.569 1.00 0.00 H new ATOM 0 HA VAL A 79 3.477 8.934 1.177 1.00 0.00 H new ATOM 0 HB VAL A 79 1.355 11.103 0.905 1.00 0.00 H new ATOM 0 HG11 VAL A 79 0.116 9.824 2.601 1.00 0.00 H new ATOM 0 HG12 VAL A 79 0.350 8.887 1.106 1.00 0.00 H new ATOM 0 HG13 VAL A 79 1.354 8.546 2.536 1.00 0.00 H new ATOM 0 HG21 VAL A 79 1.788 11.506 3.295 1.00 0.00 H new ATOM 0 HG22 VAL A 79 3.096 10.299 3.257 1.00 0.00 H new ATOM 0 HG23 VAL A 79 3.237 11.795 2.304 1.00 0.00 H new ATOM 1189 N SER A 80 1.931 9.737 -1.618 1.00 0.00 N ATOM 1190 CA SER A 80 1.253 9.195 -2.789 1.00 0.00 C ATOM 1191 C SER A 80 2.130 8.166 -3.495 1.00 0.00 C ATOM 1192 O SER A 80 1.636 7.159 -4.005 1.00 0.00 O ATOM 1193 CB SER A 80 0.885 10.320 -3.757 1.00 0.00 C ATOM 1194 OG SER A 80 2.028 10.792 -4.449 1.00 0.00 O ATOM 0 H SER A 80 2.153 10.730 -1.682 1.00 0.00 H new ATOM 0 HA SER A 80 0.341 8.701 -2.455 1.00 0.00 H new ATOM 0 HB2 SER A 80 0.145 9.961 -4.473 1.00 0.00 H new ATOM 0 HB3 SER A 80 0.424 11.141 -3.207 1.00 0.00 H new ATOM 0 HG SER A 80 2.700 11.093 -3.803 1.00 0.00 H new ATOM 1200 N VAL A 81 3.433 8.426 -3.522 1.00 0.00 N ATOM 1201 CA VAL A 81 4.380 7.522 -4.166 1.00 0.00 C ATOM 1202 C VAL A 81 4.637 6.292 -3.303 1.00 0.00 C ATOM 1203 O VAL A 81 4.629 5.165 -3.795 1.00 0.00 O ATOM 1204 CB VAL A 81 5.720 8.226 -4.452 1.00 0.00 C ATOM 1205 CG1 VAL A 81 6.661 7.295 -5.201 1.00 0.00 C ATOM 1206 CG2 VAL A 81 5.490 9.509 -5.237 1.00 0.00 C ATOM 0 H VAL A 81 3.857 9.255 -3.106 1.00 0.00 H new ATOM 0 HA VAL A 81 3.933 7.212 -5.110 1.00 0.00 H new ATOM 0 HB VAL A 81 6.185 8.487 -3.501 1.00 0.00 H new ATOM 0 HG11 VAL A 81 7.603 7.808 -5.395 1.00 0.00 H new ATOM 0 HG12 VAL A 81 6.849 6.406 -4.599 1.00 0.00 H new ATOM 0 HG13 VAL A 81 6.206 7.002 -6.147 1.00 0.00 H new ATOM 0 HG21 VAL A 81 6.447 9.994 -5.430 1.00 0.00 H new ATOM 0 HG22 VAL A 81 5.004 9.274 -6.184 1.00 0.00 H new ATOM 0 HG23 VAL A 81 4.854 10.180 -4.660 1.00 0.00 H new ATOM 1216 N ALA A 82 4.868 6.518 -2.014 1.00 0.00 N ATOM 1217 CA ALA A 82 5.126 5.427 -1.082 1.00 0.00 C ATOM 1218 C ALA A 82 3.891 4.551 -0.907 1.00 0.00 C ATOM 1219 O ALA A 82 3.945 3.339 -1.116 1.00 0.00 O ATOM 1220 CB ALA A 82 5.580 5.978 0.262 1.00 0.00 C ATOM 0 H ALA A 82 4.882 7.446 -1.591 1.00 0.00 H new ATOM 0 HA ALA A 82 5.922 4.808 -1.496 1.00 0.00 H new ATOM 0 HB1 ALA A 82 5.769 5.153 0.948 1.00 0.00 H new ATOM 0 HB2 ALA A 82 6.495 6.556 0.128 1.00 0.00 H new ATOM 0 HB3 ALA A 82 4.802 6.621 0.673 1.00 0.00 H new ATOM 1226 N GLN A 83 2.780 5.171 -0.522 1.00 0.00 N ATOM 1227 CA GLN A 83 1.532 4.445 -0.318 1.00 0.00 C ATOM 1228 C GLN A 83 1.153 3.652 -1.564 1.00 0.00 C ATOM 1229 O GLN A 83 0.710 2.508 -1.472 1.00 0.00 O ATOM 1230 CB GLN A 83 0.407 5.415 0.046 1.00 0.00 C ATOM 1231 CG GLN A 83 -0.291 6.017 -1.163 1.00 0.00 C ATOM 1232 CD GLN A 83 -1.515 6.829 -0.786 1.00 0.00 C ATOM 1233 OE1 GLN A 83 -1.413 7.842 -0.093 1.00 0.00 O ATOM 1234 NE2 GLN A 83 -2.681 6.387 -1.240 1.00 0.00 N ATOM 0 H GLN A 83 2.719 6.174 -0.345 1.00 0.00 H new ATOM 0 HA GLN A 83 1.679 3.745 0.504 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -0.329 4.892 0.657 1.00 0.00 H new ATOM 0 HB3 GLN A 83 0.816 6.220 0.657 1.00 0.00 H new ATOM 0 HG2 GLN A 83 0.410 6.653 -1.703 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -0.585 5.218 -1.843 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -2.719 5.543 -1.811 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -3.539 6.892 -1.018 1.00 0.00 H new ATOM 1243 N GLU A 84 1.330 4.268 -2.729 1.00 0.00 N ATOM 1244 CA GLU A 84 1.005 3.620 -3.993 1.00 0.00 C ATOM 1245 C GLU A 84 1.892 2.399 -4.222 1.00 0.00 C ATOM 1246 O GLU A 84 1.410 1.333 -4.605 1.00 0.00 O ATOM 1247 CB GLU A 84 1.165 4.605 -5.154 1.00 0.00 C ATOM 1248 CG GLU A 84 -0.016 5.547 -5.319 1.00 0.00 C ATOM 1249 CD GLU A 84 -1.142 4.934 -6.129 1.00 0.00 C ATOM 1250 OE1 GLU A 84 -1.058 4.962 -7.375 1.00 0.00 O ATOM 1251 OE2 GLU A 84 -2.106 4.427 -5.518 1.00 0.00 O ATOM 0 H GLU A 84 1.697 5.215 -2.823 1.00 0.00 H new ATOM 0 HA GLU A 84 -0.033 3.291 -3.946 1.00 0.00 H new ATOM 0 HB2 GLU A 84 2.069 5.193 -4.999 1.00 0.00 H new ATOM 0 HB3 GLU A 84 1.304 4.045 -6.079 1.00 0.00 H new ATOM 0 HG2 GLU A 84 -0.392 5.828 -4.335 1.00 0.00 H new ATOM 0 HG3 GLU A 84 0.320 6.463 -5.805 1.00 0.00 H new ATOM 1258 N GLN A 85 3.189 2.565 -3.986 1.00 0.00 N ATOM 1259 CA GLN A 85 4.143 1.478 -4.168 1.00 0.00 C ATOM 1260 C GLN A 85 3.705 0.235 -3.398 1.00 0.00 C ATOM 1261 O GLN A 85 3.802 -0.884 -3.902 1.00 0.00 O ATOM 1262 CB GLN A 85 5.536 1.911 -3.709 1.00 0.00 C ATOM 1263 CG GLN A 85 6.354 2.583 -4.799 1.00 0.00 C ATOM 1264 CD GLN A 85 7.843 2.556 -4.514 1.00 0.00 C ATOM 1265 OE1 GLN A 85 8.327 1.710 -3.761 1.00 0.00 O ATOM 1266 NE2 GLN A 85 8.579 3.484 -5.114 1.00 0.00 N ATOM 0 H GLN A 85 3.603 3.441 -3.668 1.00 0.00 H new ATOM 0 HA GLN A 85 4.178 1.233 -5.230 1.00 0.00 H new ATOM 0 HB2 GLN A 85 5.435 2.596 -2.867 1.00 0.00 H new ATOM 0 HB3 GLN A 85 6.078 1.038 -3.346 1.00 0.00 H new ATOM 0 HG2 GLN A 85 6.161 2.087 -5.750 1.00 0.00 H new ATOM 0 HG3 GLN A 85 6.028 3.617 -4.907 1.00 0.00 H new ATOM 0 HE21 GLN A 85 8.137 4.166 -5.730 1.00 0.00 H new ATOM 0 HE22 GLN A 85 9.587 3.515 -4.959 1.00 0.00 H new ATOM 1275 N ILE A 86 3.224 0.440 -2.177 1.00 0.00 N ATOM 1276 CA ILE A 86 2.771 -0.662 -1.340 1.00 0.00 C ATOM 1277 C ILE A 86 1.467 -1.253 -1.866 1.00 0.00 C ATOM 1278 O ILE A 86 1.248 -2.461 -1.793 1.00 0.00 O ATOM 1279 CB ILE A 86 2.568 -0.215 0.120 1.00 0.00 C ATOM 1280 CG1 ILE A 86 3.863 0.375 0.681 1.00 0.00 C ATOM 1281 CG2 ILE A 86 2.100 -1.386 0.972 1.00 0.00 C ATOM 1282 CD1 ILE A 86 3.682 1.082 2.005 1.00 0.00 C ATOM 0 H ILE A 86 3.138 1.360 -1.746 1.00 0.00 H new ATOM 0 HA ILE A 86 3.551 -1.423 -1.372 1.00 0.00 H new ATOM 0 HB ILE A 86 1.799 0.557 0.144 1.00 0.00 H new ATOM 0 HG12 ILE A 86 4.594 -0.424 0.802 1.00 0.00 H new ATOM 0 HG13 ILE A 86 4.276 1.077 -0.043 1.00 0.00 H new ATOM 0 HG21 ILE A 86 1.961 -1.055 2.001 1.00 0.00 H new ATOM 0 HG22 ILE A 86 1.155 -1.765 0.582 1.00 0.00 H new ATOM 0 HG23 ILE A 86 2.848 -2.178 0.944 1.00 0.00 H new ATOM 0 HD11 ILE A 86 4.641 1.475 2.342 1.00 0.00 H new ATOM 0 HD12 ILE A 86 2.975 1.903 1.885 1.00 0.00 H new ATOM 0 HD13 ILE A 86 3.298 0.378 2.744 1.00 0.00 H new ATOM 1294 N GLU A 87 0.605 -0.390 -2.395 1.00 0.00 N ATOM 1295 CA GLU A 87 -0.678 -0.826 -2.934 1.00 0.00 C ATOM 1296 C GLU A 87 -0.478 -1.783 -4.105 1.00 0.00 C ATOM 1297 O GLU A 87 -1.388 -2.524 -4.477 1.00 0.00 O ATOM 1298 CB GLU A 87 -1.505 0.381 -3.381 1.00 0.00 C ATOM 1299 CG GLU A 87 -2.221 1.085 -2.241 1.00 0.00 C ATOM 1300 CD GLU A 87 -3.509 1.752 -2.684 1.00 0.00 C ATOM 1301 OE1 GLU A 87 -4.243 1.148 -3.493 1.00 0.00 O ATOM 1302 OE2 GLU A 87 -3.781 2.880 -2.220 1.00 0.00 O ATOM 0 H GLU A 87 0.772 0.614 -2.462 1.00 0.00 H new ATOM 0 HA GLU A 87 -1.215 -1.352 -2.145 1.00 0.00 H new ATOM 0 HB2 GLU A 87 -0.850 1.094 -3.883 1.00 0.00 H new ATOM 0 HB3 GLU A 87 -2.242 0.054 -4.115 1.00 0.00 H new ATOM 0 HG2 GLU A 87 -2.442 0.363 -1.455 1.00 0.00 H new ATOM 0 HG3 GLU A 87 -1.558 1.835 -1.808 1.00 0.00 H new ATOM 1309 N GLY A 88 0.718 -1.761 -4.684 1.00 0.00 N ATOM 1310 CA GLY A 88 1.016 -2.629 -5.808 1.00 0.00 C ATOM 1311 C GLY A 88 1.432 -4.020 -5.371 1.00 0.00 C ATOM 1312 O GLY A 88 0.863 -5.015 -5.820 1.00 0.00 O ATOM 0 H GLY A 88 1.487 -1.157 -4.394 1.00 0.00 H new ATOM 0 HA2 GLY A 88 0.139 -2.700 -6.451 1.00 0.00 H new ATOM 0 HA3 GLY A 88 1.813 -2.185 -6.405 1.00 0.00 H new ATOM 1316 N MET A 89 2.429 -4.090 -4.495 1.00 0.00 N ATOM 1317 CA MET A 89 2.920 -5.370 -3.999 1.00 0.00 C ATOM 1318 C MET A 89 1.819 -6.128 -3.264 1.00 0.00 C ATOM 1319 O MET A 89 1.703 -7.347 -3.388 1.00 0.00 O ATOM 1320 CB MET A 89 4.116 -5.155 -3.067 1.00 0.00 C ATOM 1321 CG MET A 89 3.787 -4.324 -1.838 1.00 0.00 C ATOM 1322 SD MET A 89 5.111 -4.339 -0.614 1.00 0.00 S ATOM 1323 CE MET A 89 6.261 -3.178 -1.346 1.00 0.00 C ATOM 0 H MET A 89 2.912 -3.276 -4.114 1.00 0.00 H new ATOM 0 HA MET A 89 3.237 -5.965 -4.855 1.00 0.00 H new ATOM 0 HB2 MET A 89 4.497 -6.125 -2.748 1.00 0.00 H new ATOM 0 HB3 MET A 89 4.916 -4.666 -3.623 1.00 0.00 H new ATOM 0 HG2 MET A 89 3.590 -3.296 -2.142 1.00 0.00 H new ATOM 0 HG3 MET A 89 2.872 -4.703 -1.382 1.00 0.00 H new ATOM 0 HE1 MET A 89 7.206 -3.211 -0.803 1.00 0.00 H new ATOM 0 HE2 MET A 89 6.432 -3.444 -2.389 1.00 0.00 H new ATOM 0 HE3 MET A 89 5.846 -2.172 -1.292 1.00 0.00 H new ATOM 1333 N VAL A 90 1.013 -5.398 -2.499 1.00 0.00 N ATOM 1334 CA VAL A 90 -0.079 -6.002 -1.745 1.00 0.00 C ATOM 1335 C VAL A 90 -1.116 -6.617 -2.678 1.00 0.00 C ATOM 1336 O VAL A 90 -1.610 -7.719 -2.437 1.00 0.00 O ATOM 1337 CB VAL A 90 -0.771 -4.969 -0.835 1.00 0.00 C ATOM 1338 CG1 VAL A 90 -2.070 -5.532 -0.280 1.00 0.00 C ATOM 1339 CG2 VAL A 90 0.159 -4.543 0.290 1.00 0.00 C ATOM 0 H VAL A 90 1.096 -4.388 -2.385 1.00 0.00 H new ATOM 0 HA VAL A 90 0.358 -6.785 -1.126 1.00 0.00 H new ATOM 0 HB VAL A 90 -1.010 -4.088 -1.431 1.00 0.00 H new ATOM 0 HG11 VAL A 90 -2.545 -4.788 0.360 1.00 0.00 H new ATOM 0 HG12 VAL A 90 -2.739 -5.782 -1.103 1.00 0.00 H new ATOM 0 HG13 VAL A 90 -1.859 -6.429 0.301 1.00 0.00 H new ATOM 0 HG21 VAL A 90 -0.346 -3.813 0.923 1.00 0.00 H new ATOM 0 HG22 VAL A 90 0.431 -5.414 0.886 1.00 0.00 H new ATOM 0 HG23 VAL A 90 1.059 -4.096 -0.132 1.00 0.00 H new ATOM 1349 N LYS A 91 -1.442 -5.899 -3.747 1.00 0.00 N ATOM 1350 CA LYS A 91 -2.420 -6.374 -4.719 1.00 0.00 C ATOM 1351 C LYS A 91 -1.882 -7.574 -5.490 1.00 0.00 C ATOM 1352 O LYS A 91 -2.634 -8.479 -5.852 1.00 0.00 O ATOM 1353 CB LYS A 91 -2.787 -5.251 -5.693 1.00 0.00 C ATOM 1354 CG LYS A 91 -3.664 -5.709 -6.846 1.00 0.00 C ATOM 1355 CD LYS A 91 -4.310 -4.532 -7.557 1.00 0.00 C ATOM 1356 CE LYS A 91 -5.534 -4.964 -8.350 1.00 0.00 C ATOM 1357 NZ LYS A 91 -6.756 -5.015 -7.500 1.00 0.00 N ATOM 0 H LYS A 91 -1.043 -4.985 -3.963 1.00 0.00 H new ATOM 0 HA LYS A 91 -3.314 -6.684 -4.177 1.00 0.00 H new ATOM 0 HB2 LYS A 91 -3.303 -4.461 -5.146 1.00 0.00 H new ATOM 0 HB3 LYS A 91 -1.872 -4.816 -6.094 1.00 0.00 H new ATOM 0 HG2 LYS A 91 -3.065 -6.280 -7.556 1.00 0.00 H new ATOM 0 HG3 LYS A 91 -4.438 -6.379 -6.472 1.00 0.00 H new ATOM 0 HD2 LYS A 91 -4.597 -3.777 -6.826 1.00 0.00 H new ATOM 0 HD3 LYS A 91 -3.586 -4.068 -8.227 1.00 0.00 H new ATOM 0 HE2 LYS A 91 -5.695 -4.271 -9.176 1.00 0.00 H new ATOM 0 HE3 LYS A 91 -5.355 -5.946 -8.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 -7.568 -5.313 -8.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 -6.613 -5.695 -6.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 -6.942 -4.072 -7.102 1.00 0.00 H new ATOM 1371 N ASP A 92 -0.576 -7.577 -5.736 1.00 0.00 N ATOM 1372 CA ASP A 92 0.063 -8.668 -6.461 1.00 0.00 C ATOM 1373 C ASP A 92 0.234 -9.890 -5.564 1.00 0.00 C ATOM 1374 O ASP A 92 0.071 -11.027 -6.009 1.00 0.00 O ATOM 1375 CB ASP A 92 1.422 -8.222 -7.002 1.00 0.00 C ATOM 1376 CG ASP A 92 1.835 -8.994 -8.239 1.00 0.00 C ATOM 1377 OD1 ASP A 92 1.160 -8.851 -9.280 1.00 0.00 O ATOM 1378 OD2 ASP A 92 2.833 -9.742 -8.168 1.00 0.00 O ATOM 0 H ASP A 92 0.060 -6.835 -5.444 1.00 0.00 H new ATOM 0 HA ASP A 92 -0.580 -8.941 -7.298 1.00 0.00 H new ATOM 0 HB2 ASP A 92 1.385 -7.158 -7.237 1.00 0.00 H new ATOM 0 HB3 ASP A 92 2.178 -8.351 -6.228 1.00 0.00 H new ATOM 1383 N LEU A 93 0.565 -9.647 -4.301 1.00 0.00 N ATOM 1384 CA LEU A 93 0.761 -10.729 -3.341 1.00 0.00 C ATOM 1385 C LEU A 93 -0.513 -11.552 -3.182 1.00 0.00 C ATOM 1386 O LEU A 93 -0.474 -12.783 -3.194 1.00 0.00 O ATOM 1387 CB LEU A 93 1.188 -10.162 -1.985 1.00 0.00 C ATOM 1388 CG LEU A 93 2.639 -9.695 -1.880 1.00 0.00 C ATOM 1389 CD1 LEU A 93 2.820 -8.782 -0.678 1.00 0.00 C ATOM 1390 CD2 LEU A 93 3.579 -10.889 -1.792 1.00 0.00 C ATOM 0 H LEU A 93 0.703 -8.712 -3.917 1.00 0.00 H new ATOM 0 HA LEU A 93 1.548 -11.381 -3.720 1.00 0.00 H new ATOM 0 HB2 LEU A 93 0.538 -9.320 -1.745 1.00 0.00 H new ATOM 0 HB3 LEU A 93 1.017 -10.924 -1.225 1.00 0.00 H new ATOM 0 HG LEU A 93 2.885 -9.130 -2.779 1.00 0.00 H new ATOM 0 HD11 LEU A 93 3.860 -8.459 -0.619 1.00 0.00 H new ATOM 0 HD12 LEU A 93 2.175 -7.910 -0.783 1.00 0.00 H new ATOM 0 HD13 LEU A 93 2.556 -9.321 0.232 1.00 0.00 H new ATOM 0 HD21 LEU A 93 4.608 -10.537 -1.718 1.00 0.00 H new ATOM 0 HD22 LEU A 93 3.333 -11.481 -0.910 1.00 0.00 H new ATOM 0 HD23 LEU A 93 3.470 -11.505 -2.685 1.00 0.00 H new ATOM 1402 N ILE A 94 -1.641 -10.866 -3.035 1.00 0.00 N ATOM 1403 CA ILE A 94 -2.927 -11.535 -2.878 1.00 0.00 C ATOM 1404 C ILE A 94 -3.402 -12.130 -4.199 1.00 0.00 C ATOM 1405 O ILE A 94 -3.819 -13.285 -4.256 1.00 0.00 O ATOM 1406 CB ILE A 94 -4.003 -10.569 -2.346 1.00 0.00 C ATOM 1407 CG1 ILE A 94 -3.606 -10.040 -0.965 1.00 0.00 C ATOM 1408 CG2 ILE A 94 -5.355 -11.264 -2.285 1.00 0.00 C ATOM 1409 CD1 ILE A 94 -4.395 -8.824 -0.536 1.00 0.00 C ATOM 0 H ILE A 94 -1.691 -9.847 -3.021 1.00 0.00 H new ATOM 0 HA ILE A 94 -2.780 -12.336 -2.154 1.00 0.00 H new ATOM 0 HB ILE A 94 -4.082 -9.723 -3.029 1.00 0.00 H new ATOM 0 HG12 ILE A 94 -3.744 -10.831 -0.228 1.00 0.00 H new ATOM 0 HG13 ILE A 94 -2.545 -9.791 -0.971 1.00 0.00 H new ATOM 0 HG21 ILE A 94 -6.105 -10.569 -1.907 1.00 0.00 H new ATOM 0 HG22 ILE A 94 -5.639 -11.596 -3.284 1.00 0.00 H new ATOM 0 HG23 ILE A 94 -5.292 -12.126 -1.620 1.00 0.00 H new ATOM 0 HD11 ILE A 94 -4.061 -8.503 0.451 1.00 0.00 H new ATOM 0 HD12 ILE A 94 -4.238 -8.017 -1.252 1.00 0.00 H new ATOM 0 HD13 ILE A 94 -5.455 -9.073 -0.497 1.00 0.00 H new ATOM 1421 N ASN A 95 -3.335 -11.330 -5.259 1.00 0.00 N ATOM 1422 CA ASN A 95 -3.759 -11.779 -6.581 1.00 0.00 C ATOM 1423 C ASN A 95 -3.052 -13.074 -6.968 1.00 0.00 C ATOM 1424 O ASN A 95 -3.673 -13.999 -7.493 1.00 0.00 O ATOM 1425 CB ASN A 95 -3.472 -10.696 -7.625 1.00 0.00 C ATOM 1426 CG ASN A 95 -4.529 -9.610 -7.635 1.00 0.00 C ATOM 1427 OD1 ASN A 95 -5.486 -9.651 -6.862 1.00 0.00 O ATOM 1428 ND2 ASN A 95 -4.359 -8.627 -8.513 1.00 0.00 N ATOM 0 H ASN A 95 -2.992 -10.370 -5.229 1.00 0.00 H new ATOM 0 HA ASN A 95 -4.832 -11.968 -6.547 1.00 0.00 H new ATOM 0 HB2 ASN A 95 -2.498 -10.250 -7.424 1.00 0.00 H new ATOM 0 HB3 ASN A 95 -3.415 -11.153 -8.613 1.00 0.00 H new ATOM 0 HD21 ASN A 95 -5.037 -7.867 -8.565 1.00 0.00 H new ATOM 0 HD22 ASN A 95 -3.551 -8.633 -9.135 1.00 0.00 H new