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 56 MET CE :methyl -149:sc= -2.77! (180deg=-0.846) USER MOD Set 1.2: A 85 GLN : amide:sc= -0.299 K(o=-3.1,f=-7!) USER MOD Set 2.1: A 69 LYS NZ :NH3+ 131:sc= -0.0612 (180deg=-1.67!) USER MOD Set 2.2: A 71 THR OG1 : rot 180:sc= 0.267 USER MOD Single : A 27 THR OG1 : rot 31:sc= -0.79 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HD1:sc= -4.49! C(o=-4.5!,f=-5.7!) USER MOD Single : A 48 ASN : amide:sc= -0.0534 K(o=-0.053,f=-0.81) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot -76:sc= 1.24 USER MOD Single : A 54 GLN : amide:sc= -0.0734 K(o=-0.073,f=-0.68) USER MOD Single : A 55 GLN : amide:sc= -0.0856 K(o=-0.086,f=-0.95) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 64 THR OG1 : rot 130:sc= 0.156 USER MOD Single : A 76 THR OG1 : rot 180:sc= 0 USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD Single : A 83 GLN : amide:sc= -0.359 K(o=-0.36,f=-2.8!) USER MOD Single : A 89 MET CE :methyl -177:sc= 0 (180deg=-0.0161) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 ASN : amide:sc= 0.0706 X(o=0.071,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 357 N THR A 27 0.991 15.248 5.635 1.00 0.00 N ATOM 358 CA THR A 27 -0.145 14.405 5.282 1.00 0.00 C ATOM 359 C THR A 27 -0.022 13.024 5.914 1.00 0.00 C ATOM 360 O THR A 27 1.015 12.370 5.805 1.00 0.00 O ATOM 361 CB THR A 27 -0.276 14.249 3.755 1.00 0.00 C ATOM 362 OG1 THR A 27 -0.515 15.525 3.150 1.00 0.00 O ATOM 363 CG2 THR A 27 -1.408 13.296 3.404 1.00 0.00 C ATOM 0 HA THR A 27 -1.037 14.899 5.667 1.00 0.00 H new ATOM 0 HB THR A 27 0.658 13.836 3.373 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.078 16.225 3.679 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.481 13.202 2.321 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.208 12.317 3.841 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.347 13.685 3.799 1.00 0.00 H new ATOM 371 N VAL A 28 -1.088 12.584 6.577 1.00 0.00 N ATOM 372 CA VAL A 28 -1.099 11.278 7.226 1.00 0.00 C ATOM 373 C VAL A 28 -2.286 10.443 6.757 1.00 0.00 C ATOM 374 O VAL A 28 -3.434 10.732 7.096 1.00 0.00 O ATOM 375 CB VAL A 28 -1.155 11.414 8.759 1.00 0.00 C ATOM 376 CG1 VAL A 28 -1.094 10.045 9.419 1.00 0.00 C ATOM 377 CG2 VAL A 28 -0.026 12.306 9.255 1.00 0.00 C ATOM 0 H VAL A 28 -1.954 13.113 6.678 1.00 0.00 H new ATOM 0 HA VAL A 28 -0.172 10.777 6.947 1.00 0.00 H new ATOM 0 HB VAL A 28 -2.102 11.880 9.032 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.135 10.161 10.502 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -1.940 9.443 9.087 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -0.164 9.549 9.142 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -0.080 12.392 10.340 1.00 0.00 H new ATOM 0 HG22 VAL A 28 0.933 11.871 8.973 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -0.121 13.295 8.808 1.00 0.00 H new ATOM 387 N SER A 29 -2.001 9.406 5.976 1.00 0.00 N ATOM 388 CA SER A 29 -3.045 8.530 5.458 1.00 0.00 C ATOM 389 C SER A 29 -2.704 7.066 5.720 1.00 0.00 C ATOM 390 O SER A 29 -1.540 6.711 5.903 1.00 0.00 O ATOM 391 CB SER A 29 -3.235 8.760 3.958 1.00 0.00 C ATOM 392 OG SER A 29 -4.553 8.430 3.554 1.00 0.00 O ATOM 0 H SER A 29 -1.056 9.152 5.688 1.00 0.00 H new ATOM 0 HA SER A 29 -3.975 8.767 5.975 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.028 9.803 3.718 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.519 8.156 3.401 1.00 0.00 H new ATOM 0 HG SER A 29 -4.649 8.587 2.592 1.00 0.00 H new ATOM 398 N SER A 30 -3.730 6.220 5.737 1.00 0.00 N ATOM 399 CA SER A 30 -3.541 4.794 5.980 1.00 0.00 C ATOM 400 C SER A 30 -3.900 3.980 4.741 1.00 0.00 C ATOM 401 O SER A 30 -4.830 4.319 4.008 1.00 0.00 O ATOM 402 CB SER A 30 -4.393 4.341 7.166 1.00 0.00 C ATOM 403 OG SER A 30 -5.739 4.759 7.017 1.00 0.00 O ATOM 0 H SER A 30 -4.700 6.497 5.586 1.00 0.00 H new ATOM 0 HA SER A 30 -2.489 4.626 6.212 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.354 3.255 7.252 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.982 4.749 8.090 1.00 0.00 H new ATOM 0 HG SER A 30 -6.263 4.455 7.787 1.00 0.00 H new ATOM 409 N VAL A 31 -3.156 2.902 4.512 1.00 0.00 N ATOM 410 CA VAL A 31 -3.396 2.037 3.363 1.00 0.00 C ATOM 411 C VAL A 31 -3.924 0.676 3.801 1.00 0.00 C ATOM 412 O VAL A 31 -3.399 0.064 4.731 1.00 0.00 O ATOM 413 CB VAL A 31 -2.112 1.836 2.535 1.00 0.00 C ATOM 414 CG1 VAL A 31 -2.323 0.765 1.476 1.00 0.00 C ATOM 415 CG2 VAL A 31 -1.677 3.148 1.900 1.00 0.00 C ATOM 0 H VAL A 31 -2.382 2.607 5.107 1.00 0.00 H new ATOM 0 HA VAL A 31 -4.145 2.532 2.744 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.318 1.502 3.202 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.406 0.636 0.901 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.584 -0.177 1.958 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.130 1.067 0.809 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.769 2.988 1.319 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.467 3.515 1.245 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.483 3.883 2.681 1.00 0.00 H new ATOM 425 N ALA A 32 -4.967 0.206 3.124 1.00 0.00 N ATOM 426 CA ALA A 32 -5.566 -1.084 3.441 1.00 0.00 C ATOM 427 C ALA A 32 -4.643 -2.230 3.042 1.00 0.00 C ATOM 428 O ALA A 32 -4.429 -2.484 1.857 1.00 0.00 O ATOM 429 CB ALA A 32 -6.914 -1.225 2.750 1.00 0.00 C ATOM 0 H ALA A 32 -5.415 0.700 2.352 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.717 -1.131 4.520 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.349 -2.193 2.996 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.581 -0.431 3.087 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.779 -1.151 1.671 1.00 0.00 H new ATOM 435 N ALA A 33 -4.096 -2.918 4.039 1.00 0.00 N ATOM 436 CA ALA A 33 -3.197 -4.039 3.791 1.00 0.00 C ATOM 437 C ALA A 33 -3.277 -5.065 4.916 1.00 0.00 C ATOM 438 O ALA A 33 -3.350 -4.724 6.097 1.00 0.00 O ATOM 439 CB ALA A 33 -1.768 -3.542 3.628 1.00 0.00 C ATOM 0 H ALA A 33 -4.260 -2.719 5.026 1.00 0.00 H new ATOM 0 HA ALA A 33 -3.509 -4.526 2.867 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.107 -4.389 3.443 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -1.717 -2.851 2.786 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.455 -3.029 4.538 1.00 0.00 H new ATOM 445 N PRO A 34 -3.262 -6.354 4.544 1.00 0.00 N ATOM 446 CA PRO A 34 -3.332 -7.458 5.507 1.00 0.00 C ATOM 447 C PRO A 34 -2.060 -7.582 6.339 1.00 0.00 C ATOM 448 O PRO A 34 -1.103 -6.833 6.143 1.00 0.00 O ATOM 449 CB PRO A 34 -3.513 -8.692 4.619 1.00 0.00 C ATOM 450 CG PRO A 34 -2.918 -8.307 3.309 1.00 0.00 C ATOM 451 CD PRO A 34 -3.175 -6.834 3.154 1.00 0.00 C ATOM 0 HA PRO A 34 -4.133 -7.317 6.232 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.010 -9.561 5.042 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.566 -8.953 4.514 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.849 -8.521 3.288 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -3.372 -8.870 2.494 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.370 -6.341 2.608 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.097 -6.643 2.604 1.00 0.00 H new ATOM 459 N SER A 35 -2.057 -8.532 7.268 1.00 0.00 N ATOM 460 CA SER A 35 -0.904 -8.752 8.133 1.00 0.00 C ATOM 461 C SER A 35 -0.423 -10.197 8.039 1.00 0.00 C ATOM 462 O SER A 35 0.638 -10.544 8.558 1.00 0.00 O ATOM 463 CB SER A 35 -1.255 -8.414 9.583 1.00 0.00 C ATOM 464 OG SER A 35 -2.365 -9.173 10.030 1.00 0.00 O ATOM 0 H SER A 35 -2.840 -9.162 7.441 1.00 0.00 H new ATOM 0 HA SER A 35 -0.100 -8.096 7.799 1.00 0.00 H new ATOM 0 HB2 SER A 35 -0.395 -8.610 10.224 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.480 -7.351 9.668 1.00 0.00 H new ATOM 0 HG SER A 35 -2.568 -8.939 10.960 1.00 0.00 H new ATOM 470 N TRP A 36 -1.209 -11.033 7.372 1.00 0.00 N ATOM 471 CA TRP A 36 -0.863 -12.441 7.209 1.00 0.00 C ATOM 472 C TRP A 36 0.261 -12.611 6.193 1.00 0.00 C ATOM 473 O TRP A 36 0.917 -13.654 6.146 1.00 0.00 O ATOM 474 CB TRP A 36 -2.090 -13.241 6.768 1.00 0.00 C ATOM 475 CG TRP A 36 -2.685 -12.755 5.481 1.00 0.00 C ATOM 476 CD1 TRP A 36 -3.696 -11.850 5.335 1.00 0.00 C ATOM 477 CD2 TRP A 36 -2.306 -13.153 4.158 1.00 0.00 C ATOM 478 NE1 TRP A 36 -3.968 -11.659 4.001 1.00 0.00 N ATOM 479 CE2 TRP A 36 -3.128 -12.447 3.259 1.00 0.00 C ATOM 480 CE3 TRP A 36 -1.349 -14.034 3.647 1.00 0.00 C ATOM 481 CZ2 TRP A 36 -3.024 -12.597 1.879 1.00 0.00 C ATOM 482 CZ3 TRP A 36 -1.246 -14.183 2.277 1.00 0.00 C ATOM 483 CH2 TRP A 36 -2.079 -13.467 1.406 1.00 0.00 C ATOM 0 H TRP A 36 -2.090 -10.762 6.935 1.00 0.00 H new ATOM 0 HA TRP A 36 -0.518 -12.818 8.172 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -1.811 -14.289 6.658 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -2.847 -13.193 7.551 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -4.207 -11.356 6.148 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -4.680 -11.032 3.625 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -0.702 -14.588 4.311 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -3.665 -12.047 1.206 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -0.511 -14.862 1.871 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -1.973 -13.605 0.340 1.00 0.00 H new ATOM 494 N LEU A 37 0.481 -11.582 5.382 1.00 0.00 N ATOM 495 CA LEU A 37 1.528 -11.619 4.366 1.00 0.00 C ATOM 496 C LEU A 37 2.657 -10.654 4.714 1.00 0.00 C ATOM 497 O LEU A 37 3.473 -10.304 3.861 1.00 0.00 O ATOM 498 CB LEU A 37 0.947 -11.269 2.995 1.00 0.00 C ATOM 499 CG LEU A 37 0.048 -10.034 2.942 1.00 0.00 C ATOM 500 CD1 LEU A 37 0.882 -8.764 2.990 1.00 0.00 C ATOM 501 CD2 LEU A 37 -0.818 -10.059 1.690 1.00 0.00 C ATOM 0 H LEU A 37 -0.051 -10.712 5.408 1.00 0.00 H new ATOM 0 HA LEU A 37 1.935 -12.630 4.334 1.00 0.00 H new ATOM 0 HB2 LEU A 37 1.773 -11.122 2.299 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.376 -12.125 2.636 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.607 -10.047 3.813 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.225 -7.895 2.951 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.458 -8.742 3.915 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.562 -8.743 2.138 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -1.452 -9.173 1.668 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.180 -10.071 0.806 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.443 -10.952 1.698 1.00 0.00 H new ATOM 513 N HIS A 38 2.699 -10.229 5.974 1.00 0.00 N ATOM 514 CA HIS A 38 3.731 -9.308 6.435 1.00 0.00 C ATOM 515 C HIS A 38 5.119 -9.918 6.272 1.00 0.00 C ATOM 516 O HIS A 38 6.077 -9.225 5.931 1.00 0.00 O ATOM 517 CB HIS A 38 3.493 -8.934 7.899 1.00 0.00 C ATOM 518 CG HIS A 38 2.535 -7.798 8.080 1.00 0.00 C ATOM 519 ND1 HIS A 38 2.120 -7.353 9.317 1.00 0.00 N ATOM 520 CD2 HIS A 38 1.910 -7.014 7.171 1.00 0.00 C ATOM 521 CE1 HIS A 38 1.280 -6.345 9.161 1.00 0.00 C ATOM 522 NE2 HIS A 38 1.135 -6.120 7.868 1.00 0.00 N ATOM 0 H HIS A 38 2.031 -10.508 6.692 1.00 0.00 H new ATOM 0 HA HIS A 38 3.677 -8.407 5.824 1.00 0.00 H new ATOM 0 HB2 HIS A 38 3.113 -9.806 8.431 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.446 -8.671 8.358 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.003 -7.079 6.097 1.00 0.00 H new ATOM 0 HE1 HIS A 38 0.795 -5.798 9.956 1.00 0.00 H new ATOM 0 HE2 HIS A 38 0.544 -5.399 7.454 1.00 0.00 H new ATOM 530 N ARG A 39 5.219 -11.221 6.518 1.00 0.00 N ATOM 531 CA ARG A 39 6.490 -11.926 6.401 1.00 0.00 C ATOM 532 C ARG A 39 7.039 -11.824 4.981 1.00 0.00 C ATOM 533 O ARG A 39 8.216 -12.090 4.739 1.00 0.00 O ATOM 534 CB ARG A 39 6.321 -13.395 6.789 1.00 0.00 C ATOM 535 CG ARG A 39 5.416 -14.173 5.847 1.00 0.00 C ATOM 536 CD ARG A 39 5.452 -15.664 6.147 1.00 0.00 C ATOM 537 NE ARG A 39 6.783 -16.231 5.948 1.00 0.00 N ATOM 538 CZ ARG A 39 7.137 -17.440 6.372 1.00 0.00 C ATOM 539 NH1 ARG A 39 6.265 -18.204 7.013 1.00 0.00 N ATOM 540 NH2 ARG A 39 8.368 -17.886 6.154 1.00 0.00 N ATOM 0 H ARG A 39 4.435 -11.809 6.800 1.00 0.00 H new ATOM 0 HA ARG A 39 7.200 -11.457 7.082 1.00 0.00 H new ATOM 0 HB2 ARG A 39 7.301 -13.871 6.813 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.915 -13.451 7.799 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.393 -13.807 5.938 1.00 0.00 H new ATOM 0 HG3 ARG A 39 5.726 -14.000 4.817 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.136 -15.834 7.176 1.00 0.00 H new ATOM 0 HD3 ARG A 39 4.738 -16.180 5.505 1.00 0.00 H new ATOM 0 HE ARG A 39 7.478 -15.669 5.457 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.318 -17.865 7.183 1.00 0.00 H new ATOM 0 HH12 ARG A 39 6.541 -19.131 7.337 1.00 0.00 H new ATOM 0 HH21 ARG A 39 9.043 -17.301 5.661 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.639 -18.814 6.479 1.00 0.00 H new ATOM 554 N PHE A 40 6.178 -11.436 4.045 1.00 0.00 N ATOM 555 CA PHE A 40 6.576 -11.300 2.649 1.00 0.00 C ATOM 556 C PHE A 40 6.660 -9.830 2.249 1.00 0.00 C ATOM 557 O PHE A 40 7.435 -9.459 1.366 1.00 0.00 O ATOM 558 CB PHE A 40 5.585 -12.032 1.741 1.00 0.00 C ATOM 559 CG PHE A 40 5.834 -13.511 1.652 1.00 0.00 C ATOM 560 CD1 PHE A 40 6.748 -14.019 0.744 1.00 0.00 C ATOM 561 CD2 PHE A 40 5.153 -14.391 2.477 1.00 0.00 C ATOM 562 CE1 PHE A 40 6.978 -15.379 0.660 1.00 0.00 C ATOM 563 CE2 PHE A 40 5.379 -15.752 2.398 1.00 0.00 C ATOM 564 CZ PHE A 40 6.294 -16.247 1.488 1.00 0.00 C ATOM 0 H PHE A 40 5.200 -11.210 4.229 1.00 0.00 H new ATOM 0 HA PHE A 40 7.563 -11.747 2.533 1.00 0.00 H new ATOM 0 HB2 PHE A 40 4.573 -11.863 2.110 1.00 0.00 H new ATOM 0 HB3 PHE A 40 5.635 -11.602 0.741 1.00 0.00 H new ATOM 0 HD1 PHE A 40 7.287 -13.345 0.095 1.00 0.00 H new ATOM 0 HD2 PHE A 40 4.437 -14.009 3.190 1.00 0.00 H new ATOM 0 HE1 PHE A 40 7.693 -15.763 -0.053 1.00 0.00 H new ATOM 0 HE2 PHE A 40 4.841 -16.428 3.046 1.00 0.00 H new ATOM 0 HZ PHE A 40 6.474 -17.310 1.425 1.00 0.00 H new ATOM 574 N ILE A 41 5.857 -8.997 2.903 1.00 0.00 N ATOM 575 CA ILE A 41 5.841 -7.568 2.615 1.00 0.00 C ATOM 576 C ILE A 41 7.081 -6.881 3.178 1.00 0.00 C ATOM 577 O ILE A 41 7.591 -5.925 2.593 1.00 0.00 O ATOM 578 CB ILE A 41 4.585 -6.892 3.196 1.00 0.00 C ATOM 579 CG1 ILE A 41 4.228 -5.646 2.381 1.00 0.00 C ATOM 580 CG2 ILE A 41 4.805 -6.529 4.657 1.00 0.00 C ATOM 581 CD1 ILE A 41 2.793 -5.203 2.554 1.00 0.00 C ATOM 0 H ILE A 41 5.209 -9.287 3.636 1.00 0.00 H new ATOM 0 HA ILE A 41 5.831 -7.464 1.530 1.00 0.00 H new ATOM 0 HB ILE A 41 3.753 -7.594 3.138 1.00 0.00 H new ATOM 0 HG12 ILE A 41 4.889 -4.830 2.671 1.00 0.00 H new ATOM 0 HG13 ILE A 41 4.413 -5.846 1.326 1.00 0.00 H new ATOM 0 HG21 ILE A 41 3.908 -6.052 5.052 1.00 0.00 H new ATOM 0 HG22 ILE A 41 5.018 -7.433 5.228 1.00 0.00 H new ATOM 0 HG23 ILE A 41 5.647 -5.842 4.738 1.00 0.00 H new ATOM 0 HD11 ILE A 41 2.611 -4.315 1.948 1.00 0.00 H new ATOM 0 HD12 ILE A 41 2.124 -6.003 2.236 1.00 0.00 H new ATOM 0 HD13 ILE A 41 2.608 -4.971 3.603 1.00 0.00 H new ATOM 593 N ILE A 42 7.561 -7.374 4.314 1.00 0.00 N ATOM 594 CA ILE A 42 8.742 -6.809 4.954 1.00 0.00 C ATOM 595 C ILE A 42 10.021 -7.339 4.312 1.00 0.00 C ATOM 596 O ILE A 42 10.868 -6.568 3.863 1.00 0.00 O ATOM 597 CB ILE A 42 8.770 -7.121 6.461 1.00 0.00 C ATOM 598 CG1 ILE A 42 7.563 -6.491 7.158 1.00 0.00 C ATOM 599 CG2 ILE A 42 10.068 -6.623 7.082 1.00 0.00 C ATOM 600 CD1 ILE A 42 7.351 -6.989 8.570 1.00 0.00 C ATOM 0 H ILE A 42 7.150 -8.164 4.811 1.00 0.00 H new ATOM 0 HA ILE A 42 8.689 -5.729 4.817 1.00 0.00 H new ATOM 0 HB ILE A 42 8.718 -8.202 6.594 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.690 -5.409 7.179 1.00 0.00 H new ATOM 0 HG13 ILE A 42 6.668 -6.696 6.571 1.00 0.00 H new ATOM 0 HG21 ILE A 42 10.072 -6.851 8.148 1.00 0.00 H new ATOM 0 HG22 ILE A 42 10.914 -7.116 6.602 1.00 0.00 H new ATOM 0 HG23 ILE A 42 10.149 -5.545 6.941 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.478 -6.499 9.001 1.00 0.00 H new ATOM 0 HD12 ILE A 42 7.192 -8.067 8.555 1.00 0.00 H new ATOM 0 HD13 ILE A 42 8.230 -6.760 9.172 1.00 0.00 H new ATOM 612 N GLY A 43 10.151 -8.661 4.271 1.00 0.00 N ATOM 613 CA GLY A 43 11.328 -9.271 3.681 1.00 0.00 C ATOM 614 C GLY A 43 12.183 -9.993 4.704 1.00 0.00 C ATOM 615 O GLY A 43 12.292 -9.557 5.851 1.00 0.00 O ATOM 0 H GLY A 43 9.463 -9.320 4.635 1.00 0.00 H new ATOM 0 HA2 GLY A 43 11.020 -9.975 2.908 1.00 0.00 H new ATOM 0 HA3 GLY A 43 11.925 -8.502 3.191 1.00 0.00 H new ATOM 687 N ASN A 48 12.835 -5.111 0.991 1.00 0.00 N ATOM 688 CA ASN A 48 11.723 -4.425 0.344 1.00 0.00 C ATOM 689 C ASN A 48 11.482 -3.060 0.982 1.00 0.00 C ATOM 690 O ASN A 48 11.374 -2.049 0.287 1.00 0.00 O ATOM 691 CB ASN A 48 10.453 -5.273 0.433 1.00 0.00 C ATOM 692 CG ASN A 48 10.387 -6.330 -0.653 1.00 0.00 C ATOM 693 OD1 ASN A 48 10.752 -6.079 -1.802 1.00 0.00 O ATOM 694 ND2 ASN A 48 9.919 -7.520 -0.293 1.00 0.00 N ATOM 0 HA ASN A 48 11.980 -4.276 -0.705 1.00 0.00 H new ATOM 0 HB2 ASN A 48 10.409 -5.756 1.409 1.00 0.00 H new ATOM 0 HB3 ASN A 48 9.580 -4.624 0.359 1.00 0.00 H new ATOM 0 HD21 ASN A 48 9.851 -8.270 -0.980 1.00 0.00 H new ATOM 0 HD22 ASN A 48 9.628 -7.683 0.671 1.00 0.00 H new ATOM 701 N LEU A 49 11.399 -3.038 2.307 1.00 0.00 N ATOM 702 CA LEU A 49 11.171 -1.797 3.039 1.00 0.00 C ATOM 703 C LEU A 49 12.389 -0.883 2.953 1.00 0.00 C ATOM 704 O LEU A 49 12.283 0.271 2.538 1.00 0.00 O ATOM 705 CB LEU A 49 10.848 -2.098 4.504 1.00 0.00 C ATOM 706 CG LEU A 49 9.394 -2.461 4.809 1.00 0.00 C ATOM 707 CD1 LEU A 49 9.282 -3.096 6.186 1.00 0.00 C ATOM 708 CD2 LEU A 49 8.505 -1.231 4.712 1.00 0.00 C ATOM 0 H LEU A 49 11.486 -3.865 2.897 1.00 0.00 H new ATOM 0 HA LEU A 49 10.323 -1.286 2.584 1.00 0.00 H new ATOM 0 HB2 LEU A 49 11.484 -2.920 4.834 1.00 0.00 H new ATOM 0 HB3 LEU A 49 11.117 -1.227 5.101 1.00 0.00 H new ATOM 0 HG LEU A 49 9.057 -3.186 4.068 1.00 0.00 H new ATOM 0 HD11 LEU A 49 8.241 -3.348 6.387 1.00 0.00 H new ATOM 0 HD12 LEU A 49 9.888 -4.002 6.219 1.00 0.00 H new ATOM 0 HD13 LEU A 49 9.637 -2.394 6.940 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.474 -1.509 4.932 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.840 -0.482 5.430 1.00 0.00 H new ATOM 0 HD23 LEU A 49 8.562 -0.819 3.704 1.00 0.00 H new ATOM 720 N ALA A 50 13.545 -1.407 3.347 1.00 0.00 N ATOM 721 CA ALA A 50 14.784 -0.639 3.310 1.00 0.00 C ATOM 722 C ALA A 50 14.937 0.092 1.980 1.00 0.00 C ATOM 723 O ALA A 50 15.257 1.281 1.947 1.00 0.00 O ATOM 724 CB ALA A 50 15.978 -1.552 3.553 1.00 0.00 C ATOM 0 H ALA A 50 13.650 -2.360 3.695 1.00 0.00 H new ATOM 0 HA ALA A 50 14.744 0.108 4.103 1.00 0.00 H new ATOM 0 HB1 ALA A 50 16.896 -0.966 3.523 1.00 0.00 H new ATOM 0 HB2 ALA A 50 15.881 -2.025 4.530 1.00 0.00 H new ATOM 0 HB3 ALA A 50 16.012 -2.320 2.780 1.00 0.00 H new ATOM 730 N LYS A 51 14.707 -0.625 0.885 1.00 0.00 N ATOM 731 CA LYS A 51 14.819 -0.044 -0.447 1.00 0.00 C ATOM 732 C LYS A 51 13.862 1.132 -0.610 1.00 0.00 C ATOM 733 O LYS A 51 14.289 2.268 -0.815 1.00 0.00 O ATOM 734 CB LYS A 51 14.529 -1.104 -1.513 1.00 0.00 C ATOM 735 CG LYS A 51 15.283 -0.882 -2.812 1.00 0.00 C ATOM 736 CD LYS A 51 15.519 -2.189 -3.550 1.00 0.00 C ATOM 737 CE LYS A 51 16.447 -1.998 -4.741 1.00 0.00 C ATOM 738 NZ LYS A 51 16.344 -3.122 -5.712 1.00 0.00 N ATOM 0 H LYS A 51 14.442 -1.610 0.894 1.00 0.00 H new ATOM 0 HA LYS A 51 15.838 0.321 -0.573 1.00 0.00 H new ATOM 0 HB2 LYS A 51 14.787 -2.086 -1.116 1.00 0.00 H new ATOM 0 HB3 LYS A 51 13.459 -1.115 -1.721 1.00 0.00 H new ATOM 0 HG2 LYS A 51 14.719 -0.200 -3.449 1.00 0.00 H new ATOM 0 HG3 LYS A 51 16.240 -0.404 -2.601 1.00 0.00 H new ATOM 0 HD2 LYS A 51 15.949 -2.921 -2.867 1.00 0.00 H new ATOM 0 HD3 LYS A 51 14.566 -2.592 -3.891 1.00 0.00 H new ATOM 0 HE2 LYS A 51 16.205 -1.061 -5.243 1.00 0.00 H new ATOM 0 HE3 LYS A 51 17.476 -1.915 -4.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 16.992 -2.954 -6.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 16.600 -4.013 -5.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 15.369 -3.186 -6.067 1.00 0.00 H new ATOM 752 N ILE A 52 12.566 0.851 -0.518 1.00 0.00 N ATOM 753 CA ILE A 52 11.549 1.887 -0.652 1.00 0.00 C ATOM 754 C ILE A 52 11.843 3.069 0.265 1.00 0.00 C ATOM 755 O ILE A 52 12.016 4.198 -0.194 1.00 0.00 O ATOM 756 CB ILE A 52 10.145 1.341 -0.336 1.00 0.00 C ATOM 757 CG1 ILE A 52 9.815 0.157 -1.247 1.00 0.00 C ATOM 758 CG2 ILE A 52 9.103 2.439 -0.488 1.00 0.00 C ATOM 759 CD1 ILE A 52 8.502 -0.514 -0.914 1.00 0.00 C ATOM 0 H ILE A 52 12.196 -0.085 -0.351 1.00 0.00 H new ATOM 0 HA ILE A 52 11.574 2.222 -1.689 1.00 0.00 H new ATOM 0 HB ILE A 52 10.132 0.994 0.697 1.00 0.00 H new ATOM 0 HG12 ILE A 52 9.786 0.502 -2.281 1.00 0.00 H new ATOM 0 HG13 ILE A 52 10.617 -0.578 -1.179 1.00 0.00 H new ATOM 0 HG21 ILE A 52 8.115 2.037 -0.261 1.00 0.00 H new ATOM 0 HG22 ILE A 52 9.330 3.254 0.200 1.00 0.00 H new ATOM 0 HG23 ILE A 52 9.116 2.814 -1.511 1.00 0.00 H new ATOM 0 HD11 ILE A 52 8.333 -1.344 -1.600 1.00 0.00 H new ATOM 0 HD12 ILE A 52 8.534 -0.889 0.109 1.00 0.00 H new ATOM 0 HD13 ILE A 52 7.690 0.207 -1.010 1.00 0.00 H new ATOM 771 N THR A 53 11.900 2.801 1.566 1.00 0.00 N ATOM 772 CA THR A 53 12.174 3.840 2.550 1.00 0.00 C ATOM 773 C THR A 53 13.394 4.665 2.153 1.00 0.00 C ATOM 774 O THR A 53 13.445 5.869 2.401 1.00 0.00 O ATOM 775 CB THR A 53 12.406 3.243 3.950 1.00 0.00 C ATOM 776 OG1 THR A 53 13.436 2.248 3.894 1.00 0.00 O ATOM 777 CG2 THR A 53 11.128 2.626 4.494 1.00 0.00 C ATOM 0 H THR A 53 11.760 1.872 1.963 1.00 0.00 H new ATOM 0 HA THR A 53 11.296 4.485 2.580 1.00 0.00 H new ATOM 0 HB THR A 53 12.714 4.048 4.617 1.00 0.00 H new ATOM 0 HG1 THR A 53 13.078 1.429 3.493 1.00 0.00 H new ATOM 0 HG21 THR A 53 11.317 2.211 5.484 1.00 0.00 H new ATOM 0 HG22 THR A 53 10.355 3.392 4.563 1.00 0.00 H new ATOM 0 HG23 THR A 53 10.794 1.832 3.826 1.00 0.00 H new ATOM 785 N GLN A 54 14.370 4.009 1.535 1.00 0.00 N ATOM 786 CA GLN A 54 15.590 4.684 1.104 1.00 0.00 C ATOM 787 C GLN A 54 15.280 5.754 0.062 1.00 0.00 C ATOM 788 O GLN A 54 15.875 6.830 0.070 1.00 0.00 O ATOM 789 CB GLN A 54 16.583 3.671 0.533 1.00 0.00 C ATOM 790 CG GLN A 54 17.968 4.247 0.292 1.00 0.00 C ATOM 791 CD GLN A 54 18.668 4.641 1.579 1.00 0.00 C ATOM 792 OE1 GLN A 54 18.484 4.007 2.618 1.00 0.00 O ATOM 793 NE2 GLN A 54 19.475 5.693 1.515 1.00 0.00 N ATOM 0 H GLN A 54 14.341 3.012 1.321 1.00 0.00 H new ATOM 0 HA GLN A 54 16.035 5.168 1.973 1.00 0.00 H new ATOM 0 HB2 GLN A 54 16.664 2.828 1.219 1.00 0.00 H new ATOM 0 HB3 GLN A 54 16.192 3.281 -0.407 1.00 0.00 H new ATOM 0 HG2 GLN A 54 18.575 3.513 -0.238 1.00 0.00 H new ATOM 0 HG3 GLN A 54 17.887 5.120 -0.355 1.00 0.00 H new ATOM 0 HE21 GLN A 54 19.598 6.189 0.632 1.00 0.00 H new ATOM 0 HE22 GLN A 54 19.973 6.006 2.349 1.00 0.00 H new ATOM 802 N GLN A 55 14.346 5.449 -0.834 1.00 0.00 N ATOM 803 CA GLN A 55 13.959 6.384 -1.882 1.00 0.00 C ATOM 804 C GLN A 55 13.077 7.495 -1.323 1.00 0.00 C ATOM 805 O GLN A 55 13.150 8.641 -1.763 1.00 0.00 O ATOM 806 CB GLN A 55 13.226 5.650 -3.006 1.00 0.00 C ATOM 807 CG GLN A 55 12.848 6.546 -4.174 1.00 0.00 C ATOM 808 CD GLN A 55 14.042 6.926 -5.028 1.00 0.00 C ATOM 809 OE1 GLN A 55 14.904 7.695 -4.603 1.00 0.00 O ATOM 810 NE2 GLN A 55 14.098 6.386 -6.240 1.00 0.00 N ATOM 0 H GLN A 55 13.844 4.561 -0.854 1.00 0.00 H new ATOM 0 HA GLN A 55 14.866 6.834 -2.284 1.00 0.00 H new ATOM 0 HB2 GLN A 55 13.857 4.839 -3.370 1.00 0.00 H new ATOM 0 HB3 GLN A 55 12.322 5.194 -2.602 1.00 0.00 H new ATOM 0 HG2 GLN A 55 12.110 6.037 -4.794 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.375 7.451 -3.794 1.00 0.00 H new ATOM 0 HE21 GLN A 55 13.361 5.753 -6.551 1.00 0.00 H new ATOM 0 HE22 GLN A 55 14.878 6.604 -6.860 1.00 0.00 H new ATOM 819 N MET A 56 12.241 7.145 -0.350 1.00 0.00 N ATOM 820 CA MET A 56 11.344 8.113 0.269 1.00 0.00 C ATOM 821 C MET A 56 11.410 8.020 1.791 1.00 0.00 C ATOM 822 O MET A 56 10.553 7.417 2.437 1.00 0.00 O ATOM 823 CB MET A 56 9.907 7.886 -0.204 1.00 0.00 C ATOM 824 CG MET A 56 9.718 8.104 -1.697 1.00 0.00 C ATOM 825 SD MET A 56 10.150 6.649 -2.671 1.00 0.00 S ATOM 826 CE MET A 56 8.824 5.534 -2.219 1.00 0.00 C ATOM 0 H MET A 56 12.167 6.200 0.026 1.00 0.00 H new ATOM 0 HA MET A 56 11.665 9.110 -0.032 1.00 0.00 H new ATOM 0 HB2 MET A 56 9.607 6.869 0.047 1.00 0.00 H new ATOM 0 HB3 MET A 56 9.243 8.558 0.340 1.00 0.00 H new ATOM 0 HG2 MET A 56 8.680 8.372 -1.893 1.00 0.00 H new ATOM 0 HG3 MET A 56 10.331 8.946 -2.018 1.00 0.00 H new ATOM 0 HE1 MET A 56 9.186 4.506 -2.252 1.00 0.00 H new ATOM 0 HE2 MET A 56 8.481 5.766 -1.211 1.00 0.00 H new ATOM 0 HE3 MET A 56 7.997 5.650 -2.919 1.00 0.00 H new ATOM 836 N PRO A 57 12.451 8.629 2.378 1.00 0.00 N ATOM 837 CA PRO A 57 12.653 8.628 3.830 1.00 0.00 C ATOM 838 C PRO A 57 11.619 9.478 4.559 1.00 0.00 C ATOM 839 O PRO A 57 11.330 9.250 5.735 1.00 0.00 O ATOM 840 CB PRO A 57 14.052 9.230 3.994 1.00 0.00 C ATOM 841 CG PRO A 57 14.248 10.066 2.777 1.00 0.00 C ATOM 842 CD PRO A 57 13.511 9.366 1.669 1.00 0.00 C ATOM 0 HA PRO A 57 12.551 7.630 4.255 1.00 0.00 H new ATOM 0 HB2 PRO A 57 14.121 9.829 4.902 1.00 0.00 H new ATOM 0 HB3 PRO A 57 14.812 8.452 4.067 1.00 0.00 H new ATOM 0 HG2 PRO A 57 13.859 11.073 2.929 1.00 0.00 H new ATOM 0 HG3 PRO A 57 15.307 10.166 2.539 1.00 0.00 H new ATOM 0 HD2 PRO A 57 13.097 10.074 0.951 1.00 0.00 H new ATOM 0 HD3 PRO A 57 14.165 8.694 1.113 1.00 0.00 H new ATOM 850 N LYS A 58 11.063 10.459 3.856 1.00 0.00 N ATOM 851 CA LYS A 58 10.058 11.342 4.436 1.00 0.00 C ATOM 852 C LYS A 58 8.776 10.578 4.747 1.00 0.00 C ATOM 853 O LYS A 58 7.972 11.006 5.577 1.00 0.00 O ATOM 854 CB LYS A 58 9.756 12.500 3.482 1.00 0.00 C ATOM 855 CG LYS A 58 10.819 13.585 3.487 1.00 0.00 C ATOM 856 CD LYS A 58 10.229 14.945 3.149 1.00 0.00 C ATOM 857 CE LYS A 58 9.765 15.675 4.400 1.00 0.00 C ATOM 858 NZ LYS A 58 9.239 17.032 4.086 1.00 0.00 N ATOM 0 H LYS A 58 11.292 10.663 2.883 1.00 0.00 H new ATOM 0 HA LYS A 58 10.456 11.742 5.369 1.00 0.00 H new ATOM 0 HB2 LYS A 58 9.653 12.109 2.470 1.00 0.00 H new ATOM 0 HB3 LYS A 58 8.797 12.942 3.752 1.00 0.00 H new ATOM 0 HG2 LYS A 58 11.293 13.627 4.468 1.00 0.00 H new ATOM 0 HG3 LYS A 58 11.598 13.336 2.766 1.00 0.00 H new ATOM 0 HD2 LYS A 58 10.974 15.548 2.630 1.00 0.00 H new ATOM 0 HD3 LYS A 58 9.389 14.819 2.466 1.00 0.00 H new ATOM 0 HE2 LYS A 58 8.990 15.090 4.895 1.00 0.00 H new ATOM 0 HE3 LYS A 58 10.596 15.760 5.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 8.933 17.497 4.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 9.986 17.598 3.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 8.430 16.949 3.438 1.00 0.00 H new ATOM 872 N VAL A 59 8.591 9.444 4.079 1.00 0.00 N ATOM 873 CA VAL A 59 7.407 8.619 4.287 1.00 0.00 C ATOM 874 C VAL A 59 7.658 7.557 5.350 1.00 0.00 C ATOM 875 O VAL A 59 8.512 6.685 5.185 1.00 0.00 O ATOM 876 CB VAL A 59 6.968 7.929 2.981 1.00 0.00 C ATOM 877 CG1 VAL A 59 5.710 7.104 3.210 1.00 0.00 C ATOM 878 CG2 VAL A 59 6.748 8.958 1.883 1.00 0.00 C ATOM 0 H VAL A 59 9.246 9.076 3.389 1.00 0.00 H new ATOM 0 HA VAL A 59 6.612 9.284 4.623 1.00 0.00 H new ATOM 0 HB VAL A 59 7.763 7.255 2.661 1.00 0.00 H new ATOM 0 HG11 VAL A 59 5.415 6.624 2.277 1.00 0.00 H new ATOM 0 HG12 VAL A 59 5.907 6.342 3.964 1.00 0.00 H new ATOM 0 HG13 VAL A 59 4.906 7.755 3.554 1.00 0.00 H new ATOM 0 HG21 VAL A 59 6.438 8.453 0.968 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.972 9.659 2.191 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.676 9.501 1.702 1.00 0.00 H new ATOM 888 N HIS A 60 6.906 7.633 6.444 1.00 0.00 N ATOM 889 CA HIS A 60 7.046 6.676 7.537 1.00 0.00 C ATOM 890 C HIS A 60 6.058 5.525 7.380 1.00 0.00 C ATOM 891 O HIS A 60 4.847 5.713 7.497 1.00 0.00 O ATOM 892 CB HIS A 60 6.828 7.371 8.881 1.00 0.00 C ATOM 893 CG HIS A 60 7.227 6.535 10.058 1.00 0.00 C ATOM 894 ND1 HIS A 60 8.535 6.387 10.468 1.00 0.00 N ATOM 895 CD2 HIS A 60 6.481 5.801 10.917 1.00 0.00 C ATOM 896 CE1 HIS A 60 8.577 5.597 11.526 1.00 0.00 C ATOM 897 NE2 HIS A 60 7.343 5.228 11.819 1.00 0.00 N ATOM 0 H HIS A 60 6.194 8.347 6.597 1.00 0.00 H new ATOM 0 HA HIS A 60 8.057 6.270 7.506 1.00 0.00 H new ATOM 0 HB2 HIS A 60 7.397 8.301 8.897 1.00 0.00 H new ATOM 0 HB3 HIS A 60 5.776 7.639 8.976 1.00 0.00 H new ATOM 0 HD2 HIS A 60 5.407 5.687 10.896 1.00 0.00 H new ATOM 0 HE1 HIS A 60 9.468 5.303 12.060 1.00 0.00 H new ATOM 0 HE2 HIS A 60 7.074 4.617 12.590 1.00 0.00 H new ATOM 905 N ILE A 61 6.583 4.334 7.114 1.00 0.00 N ATOM 906 CA ILE A 61 5.747 3.152 6.941 1.00 0.00 C ATOM 907 C ILE A 61 5.657 2.349 8.234 1.00 0.00 C ATOM 908 O ILE A 61 6.676 1.976 8.816 1.00 0.00 O ATOM 909 CB ILE A 61 6.283 2.242 5.820 1.00 0.00 C ATOM 910 CG1 ILE A 61 6.372 3.016 4.503 1.00 0.00 C ATOM 911 CG2 ILE A 61 5.395 1.017 5.661 1.00 0.00 C ATOM 912 CD1 ILE A 61 7.123 2.278 3.418 1.00 0.00 C ATOM 0 H ILE A 61 7.583 4.162 7.014 1.00 0.00 H new ATOM 0 HA ILE A 61 4.753 3.506 6.666 1.00 0.00 H new ATOM 0 HB ILE A 61 7.284 1.908 6.092 1.00 0.00 H new ATOM 0 HG12 ILE A 61 5.364 3.235 4.151 1.00 0.00 H new ATOM 0 HG13 ILE A 61 6.861 3.973 4.686 1.00 0.00 H new ATOM 0 HG21 ILE A 61 5.787 0.384 4.865 1.00 0.00 H new ATOM 0 HG22 ILE A 61 5.378 0.456 6.595 1.00 0.00 H new ATOM 0 HG23 ILE A 61 4.382 1.332 5.408 1.00 0.00 H new ATOM 0 HD11 ILE A 61 7.146 2.886 2.514 1.00 0.00 H new ATOM 0 HD12 ILE A 61 8.143 2.082 3.750 1.00 0.00 H new ATOM 0 HD13 ILE A 61 6.622 1.333 3.207 1.00 0.00 H new ATOM 924 N GLU A 62 4.433 2.083 8.676 1.00 0.00 N ATOM 925 CA GLU A 62 4.211 1.322 9.899 1.00 0.00 C ATOM 926 C GLU A 62 3.424 0.047 9.612 1.00 0.00 C ATOM 927 O GLU A 62 2.569 0.017 8.726 1.00 0.00 O ATOM 928 CB GLU A 62 3.464 2.174 10.928 1.00 0.00 C ATOM 929 CG GLU A 62 3.231 1.465 12.252 1.00 0.00 C ATOM 930 CD GLU A 62 3.178 2.424 13.425 1.00 0.00 C ATOM 931 OE1 GLU A 62 2.805 3.597 13.217 1.00 0.00 O ATOM 932 OE2 GLU A 62 3.508 2.000 14.553 1.00 0.00 O ATOM 0 H GLU A 62 3.579 2.383 8.205 1.00 0.00 H new ATOM 0 HA GLU A 62 5.184 1.044 10.305 1.00 0.00 H new ATOM 0 HB2 GLU A 62 4.029 3.088 11.110 1.00 0.00 H new ATOM 0 HB3 GLU A 62 2.502 2.472 10.511 1.00 0.00 H new ATOM 0 HG2 GLU A 62 2.296 0.907 12.201 1.00 0.00 H new ATOM 0 HG3 GLU A 62 4.027 0.739 12.416 1.00 0.00 H new ATOM 939 N PHE A 63 3.720 -1.007 10.366 1.00 0.00 N ATOM 940 CA PHE A 63 3.042 -2.286 10.192 1.00 0.00 C ATOM 941 C PHE A 63 2.415 -2.753 11.503 1.00 0.00 C ATOM 942 O PHE A 63 3.076 -3.375 12.334 1.00 0.00 O ATOM 943 CB PHE A 63 4.023 -3.342 9.680 1.00 0.00 C ATOM 944 CG PHE A 63 4.104 -3.409 8.181 1.00 0.00 C ATOM 945 CD1 PHE A 63 2.984 -3.718 7.427 1.00 0.00 C ATOM 946 CD2 PHE A 63 5.300 -3.162 7.527 1.00 0.00 C ATOM 947 CE1 PHE A 63 3.055 -3.781 6.048 1.00 0.00 C ATOM 948 CE2 PHE A 63 5.378 -3.223 6.148 1.00 0.00 C ATOM 949 CZ PHE A 63 4.254 -3.531 5.408 1.00 0.00 C ATOM 0 H PHE A 63 4.425 -1.000 11.103 1.00 0.00 H new ATOM 0 HA PHE A 63 2.248 -2.150 9.458 1.00 0.00 H new ATOM 0 HB2 PHE A 63 5.014 -3.130 10.080 1.00 0.00 H new ATOM 0 HB3 PHE A 63 3.727 -4.318 10.064 1.00 0.00 H new ATOM 0 HD1 PHE A 63 2.044 -3.912 7.922 1.00 0.00 H new ATOM 0 HD2 PHE A 63 6.182 -2.919 8.101 1.00 0.00 H new ATOM 0 HE1 PHE A 63 2.175 -4.025 5.472 1.00 0.00 H new ATOM 0 HE2 PHE A 63 6.317 -3.030 5.650 1.00 0.00 H new ATOM 0 HZ PHE A 63 4.312 -3.577 4.330 1.00 0.00 H new ATOM 959 N THR A 64 1.134 -2.445 11.682 1.00 0.00 N ATOM 960 CA THR A 64 0.417 -2.830 12.890 1.00 0.00 C ATOM 961 C THR A 64 0.263 -4.344 12.980 1.00 0.00 C ATOM 962 O THR A 64 0.657 -5.072 12.069 1.00 0.00 O ATOM 963 CB THR A 64 -0.978 -2.179 12.947 1.00 0.00 C ATOM 964 OG1 THR A 64 -1.694 -2.654 14.092 1.00 0.00 O ATOM 965 CG2 THR A 64 -1.771 -2.485 11.685 1.00 0.00 C ATOM 0 H THR A 64 0.572 -1.930 11.005 1.00 0.00 H new ATOM 0 HA THR A 64 1.009 -2.477 13.734 1.00 0.00 H new ATOM 0 HB THR A 64 -0.847 -1.099 13.022 1.00 0.00 H new ATOM 0 HG1 THR A 64 -2.056 -1.892 14.590 1.00 0.00 H new ATOM 0 HG21 THR A 64 -2.752 -2.015 11.749 1.00 0.00 H new ATOM 0 HG22 THR A 64 -1.238 -2.096 10.817 1.00 0.00 H new ATOM 0 HG23 THR A 64 -1.892 -3.564 11.584 1.00 0.00 H new ATOM 973 N GLU A 65 -0.314 -4.811 14.083 1.00 0.00 N ATOM 974 CA GLU A 65 -0.519 -6.240 14.291 1.00 0.00 C ATOM 975 C GLU A 65 -1.987 -6.543 14.573 1.00 0.00 C ATOM 976 O GLU A 65 -2.408 -7.699 14.558 1.00 0.00 O ATOM 977 CB GLU A 65 0.349 -6.740 15.448 1.00 0.00 C ATOM 978 CG GLU A 65 0.158 -5.956 16.734 1.00 0.00 C ATOM 979 CD GLU A 65 0.856 -4.610 16.707 1.00 0.00 C ATOM 980 OE1 GLU A 65 2.081 -4.582 16.464 1.00 0.00 O ATOM 981 OE2 GLU A 65 0.178 -3.584 16.927 1.00 0.00 O ATOM 0 H GLU A 65 -0.647 -4.221 14.846 1.00 0.00 H new ATOM 0 HA GLU A 65 -0.228 -6.760 13.378 1.00 0.00 H new ATOM 0 HB2 GLU A 65 0.121 -7.789 15.635 1.00 0.00 H new ATOM 0 HB3 GLU A 65 1.397 -6.689 15.153 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -0.907 -5.805 16.908 1.00 0.00 H new ATOM 0 HG3 GLU A 65 0.538 -6.541 17.571 1.00 0.00 H new ATOM 988 N GLY A 66 -2.763 -5.494 14.832 1.00 0.00 N ATOM 989 CA GLY A 66 -4.175 -5.669 15.116 1.00 0.00 C ATOM 990 C GLY A 66 -5.050 -4.750 14.288 1.00 0.00 C ATOM 991 O GLY A 66 -6.274 -4.886 14.282 1.00 0.00 O ATOM 0 H GLY A 66 -2.439 -4.527 14.850 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -4.456 -6.704 14.923 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -4.356 -5.482 16.174 1.00 0.00 H new ATOM 995 N GLU A 67 -4.424 -3.811 13.586 1.00 0.00 N ATOM 996 CA GLU A 67 -5.155 -2.865 12.752 1.00 0.00 C ATOM 997 C GLU A 67 -5.099 -3.279 11.283 1.00 0.00 C ATOM 998 O GLU A 67 -5.740 -2.664 10.430 1.00 0.00 O ATOM 999 CB GLU A 67 -4.583 -1.456 12.917 1.00 0.00 C ATOM 1000 CG GLU A 67 -5.133 -0.714 14.125 1.00 0.00 C ATOM 1001 CD GLU A 67 -6.632 -0.501 14.044 1.00 0.00 C ATOM 1002 OE1 GLU A 67 -7.098 0.076 13.040 1.00 0.00 O ATOM 1003 OE2 GLU A 67 -7.341 -0.913 14.988 1.00 0.00 O ATOM 0 H GLU A 67 -3.412 -3.685 13.578 1.00 0.00 H new ATOM 0 HA GLU A 67 -6.196 -2.866 13.074 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -3.498 -1.521 13.004 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -4.797 -0.878 12.018 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -4.898 -1.275 15.030 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -4.636 0.252 14.211 1.00 0.00 H new ATOM 1010 N ASP A 68 -4.328 -4.321 10.997 1.00 0.00 N ATOM 1011 CA ASP A 68 -4.188 -4.818 9.634 1.00 0.00 C ATOM 1012 C ASP A 68 -4.184 -3.665 8.633 1.00 0.00 C ATOM 1013 O ASP A 68 -4.982 -3.640 7.697 1.00 0.00 O ATOM 1014 CB ASP A 68 -5.320 -5.791 9.303 1.00 0.00 C ATOM 1015 CG ASP A 68 -6.688 -5.210 9.599 1.00 0.00 C ATOM 1016 OD1 ASP A 68 -7.117 -5.268 10.771 1.00 0.00 O ATOM 1017 OD2 ASP A 68 -7.332 -4.698 8.659 1.00 0.00 O ATOM 0 H ASP A 68 -3.790 -4.839 11.692 1.00 0.00 H new ATOM 0 HA ASP A 68 -3.236 -5.343 9.562 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -5.264 -6.063 8.249 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -5.186 -6.708 9.877 1.00 0.00 H new ATOM 1022 N LYS A 69 -3.281 -2.713 8.839 1.00 0.00 N ATOM 1023 CA LYS A 69 -3.171 -1.558 7.957 1.00 0.00 C ATOM 1024 C LYS A 69 -1.778 -0.942 8.037 1.00 0.00 C ATOM 1025 O LYS A 69 -1.043 -1.168 8.998 1.00 0.00 O ATOM 1026 CB LYS A 69 -4.225 -0.510 8.323 1.00 0.00 C ATOM 1027 CG LYS A 69 -3.982 0.154 9.667 1.00 0.00 C ATOM 1028 CD LYS A 69 -3.082 1.371 9.533 1.00 0.00 C ATOM 1029 CE LYS A 69 -3.215 2.297 10.732 1.00 0.00 C ATOM 1030 NZ LYS A 69 -2.946 3.716 10.369 1.00 0.00 N ATOM 0 H LYS A 69 -2.614 -2.719 9.610 1.00 0.00 H new ATOM 0 HA LYS A 69 -3.341 -1.895 6.935 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -4.248 0.256 7.548 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -5.207 -0.983 8.333 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -4.935 0.452 10.104 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -3.527 -0.563 10.351 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -2.045 1.049 9.434 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -3.336 1.914 8.623 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -4.219 2.212 11.147 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -2.521 1.984 11.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -3.708 4.319 10.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -2.038 4.013 10.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -2.904 3.808 9.334 1.00 0.00 H new ATOM 1044 N ILE A 70 -1.422 -0.162 7.021 1.00 0.00 N ATOM 1045 CA ILE A 70 -0.117 0.487 6.979 1.00 0.00 C ATOM 1046 C ILE A 70 -0.251 1.999 7.130 1.00 0.00 C ATOM 1047 O ILE A 70 -0.830 2.672 6.277 1.00 0.00 O ATOM 1048 CB ILE A 70 0.624 0.178 5.665 1.00 0.00 C ATOM 1049 CG1 ILE A 70 0.828 -1.331 5.512 1.00 0.00 C ATOM 1050 CG2 ILE A 70 1.959 0.905 5.626 1.00 0.00 C ATOM 1051 CD1 ILE A 70 1.245 -1.746 4.119 1.00 0.00 C ATOM 0 H ILE A 70 -2.018 0.036 6.217 1.00 0.00 H new ATOM 0 HA ILE A 70 0.460 0.090 7.814 1.00 0.00 H new ATOM 0 HB ILE A 70 0.017 0.530 4.831 1.00 0.00 H new ATOM 0 HG12 ILE A 70 1.586 -1.661 6.223 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -0.098 -1.843 5.773 1.00 0.00 H new ATOM 0 HG21 ILE A 70 2.471 0.676 4.691 1.00 0.00 H new ATOM 0 HG22 ILE A 70 1.790 1.980 5.694 1.00 0.00 H new ATOM 0 HG23 ILE A 70 2.575 0.581 6.465 1.00 0.00 H new ATOM 0 HD11 ILE A 70 1.371 -2.828 4.084 1.00 0.00 H new ATOM 0 HD12 ILE A 70 0.477 -1.447 3.405 1.00 0.00 H new ATOM 0 HD13 ILE A 70 2.187 -1.262 3.862 1.00 0.00 H new ATOM 1063 N THR A 71 0.289 2.529 8.223 1.00 0.00 N ATOM 1064 CA THR A 71 0.231 3.962 8.486 1.00 0.00 C ATOM 1065 C THR A 71 1.340 4.702 7.748 1.00 0.00 C ATOM 1066 O THR A 71 2.517 4.361 7.870 1.00 0.00 O ATOM 1067 CB THR A 71 0.345 4.260 9.994 1.00 0.00 C ATOM 1068 OG1 THR A 71 -0.410 3.302 10.742 1.00 0.00 O ATOM 1069 CG2 THR A 71 -0.153 5.663 10.306 1.00 0.00 C ATOM 0 H THR A 71 0.771 1.988 8.940 1.00 0.00 H new ATOM 0 HA THR A 71 -0.736 4.311 8.125 1.00 0.00 H new ATOM 0 HB THR A 71 1.395 4.193 10.277 1.00 0.00 H new ATOM 0 HG1 THR A 71 -0.330 3.498 11.699 1.00 0.00 H new ATOM 0 HG21 THR A 71 -0.063 5.851 11.376 1.00 0.00 H new ATOM 0 HG22 THR A 71 0.444 6.391 9.758 1.00 0.00 H new ATOM 0 HG23 THR A 71 -1.198 5.753 10.008 1.00 0.00 H new ATOM 1077 N LEU A 72 0.958 5.717 6.981 1.00 0.00 N ATOM 1078 CA LEU A 72 1.921 6.508 6.222 1.00 0.00 C ATOM 1079 C LEU A 72 1.906 7.965 6.673 1.00 0.00 C ATOM 1080 O LEU A 72 0.841 8.563 6.833 1.00 0.00 O ATOM 1081 CB LEU A 72 1.616 6.421 4.726 1.00 0.00 C ATOM 1082 CG LEU A 72 1.893 5.072 4.061 1.00 0.00 C ATOM 1083 CD1 LEU A 72 3.318 4.620 4.344 1.00 0.00 C ATOM 1084 CD2 LEU A 72 0.895 4.027 4.538 1.00 0.00 C ATOM 0 H LEU A 72 -0.012 6.012 6.868 1.00 0.00 H new ATOM 0 HA LEU A 72 2.915 6.101 6.408 1.00 0.00 H new ATOM 0 HB2 LEU A 72 0.565 6.669 4.575 1.00 0.00 H new ATOM 0 HB3 LEU A 72 2.201 7.184 4.212 1.00 0.00 H new ATOM 0 HG LEU A 72 1.778 5.189 2.983 1.00 0.00 H new ATOM 0 HD11 LEU A 72 3.497 3.658 3.863 1.00 0.00 H new ATOM 0 HD12 LEU A 72 4.018 5.358 3.952 1.00 0.00 H new ATOM 0 HD13 LEU A 72 3.461 4.520 5.420 1.00 0.00 H new ATOM 0 HD21 LEU A 72 1.107 3.074 4.054 1.00 0.00 H new ATOM 0 HD22 LEU A 72 0.977 3.912 5.619 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -0.116 4.346 4.283 1.00 0.00 H new ATOM 1096 N GLU A 73 3.092 8.530 6.874 1.00 0.00 N ATOM 1097 CA GLU A 73 3.212 9.918 7.304 1.00 0.00 C ATOM 1098 C GLU A 73 4.204 10.676 6.426 1.00 0.00 C ATOM 1099 O GLU A 73 5.288 10.179 6.123 1.00 0.00 O ATOM 1100 CB GLU A 73 3.656 9.984 8.767 1.00 0.00 C ATOM 1101 CG GLU A 73 2.649 9.389 9.736 1.00 0.00 C ATOM 1102 CD GLU A 73 3.149 9.386 11.168 1.00 0.00 C ATOM 1103 OE1 GLU A 73 2.996 10.417 11.853 1.00 0.00 O ATOM 1104 OE2 GLU A 73 3.694 8.349 11.602 1.00 0.00 O ATOM 0 H GLU A 73 3.982 8.049 6.746 1.00 0.00 H new ATOM 0 HA GLU A 73 2.234 10.388 7.206 1.00 0.00 H new ATOM 0 HB2 GLU A 73 4.605 9.458 8.874 1.00 0.00 H new ATOM 0 HB3 GLU A 73 3.836 11.025 9.037 1.00 0.00 H new ATOM 0 HG2 GLU A 73 1.719 9.955 9.681 1.00 0.00 H new ATOM 0 HG3 GLU A 73 2.419 8.367 9.433 1.00 0.00 H new ATOM 1111 N GLY A 74 3.823 11.882 6.018 1.00 0.00 N ATOM 1112 CA GLY A 74 4.688 12.689 5.178 1.00 0.00 C ATOM 1113 C GLY A 74 3.910 13.605 4.255 1.00 0.00 C ATOM 1114 O GLY A 74 2.693 13.749 4.369 1.00 0.00 O ATOM 0 H GLY A 74 2.930 12.315 6.254 1.00 0.00 H new ATOM 0 HA2 GLY A 74 5.346 13.287 5.808 1.00 0.00 H new ATOM 0 HA3 GLY A 74 5.325 12.034 4.583 1.00 0.00 H new ATOM 1118 N PRO A 75 4.619 14.245 3.313 1.00 0.00 N ATOM 1119 CA PRO A 75 4.008 15.163 2.349 1.00 0.00 C ATOM 1120 C PRO A 75 3.131 14.439 1.334 1.00 0.00 C ATOM 1121 O PRO A 75 3.568 13.483 0.689 1.00 0.00 O ATOM 1122 CB PRO A 75 5.213 15.804 1.654 1.00 0.00 C ATOM 1123 CG PRO A 75 6.308 14.803 1.799 1.00 0.00 C ATOM 1124 CD PRO A 75 6.073 14.122 3.118 1.00 0.00 C ATOM 0 HA PRO A 75 3.347 15.881 2.834 1.00 0.00 H new ATOM 0 HB2 PRO A 75 5.002 16.011 0.605 1.00 0.00 H new ATOM 0 HB3 PRO A 75 5.480 16.753 2.119 1.00 0.00 H new ATOM 0 HG2 PRO A 75 6.291 14.084 0.980 1.00 0.00 H new ATOM 0 HG3 PRO A 75 7.285 15.287 1.778 1.00 0.00 H new ATOM 0 HD2 PRO A 75 6.388 13.079 3.093 1.00 0.00 H new ATOM 0 HD3 PRO A 75 6.628 14.603 3.923 1.00 0.00 H new ATOM 1132 N THR A 76 1.892 14.898 1.192 1.00 0.00 N ATOM 1133 CA THR A 76 0.953 14.293 0.257 1.00 0.00 C ATOM 1134 C THR A 76 1.640 13.937 -1.057 1.00 0.00 C ATOM 1135 O THR A 76 1.209 13.030 -1.768 1.00 0.00 O ATOM 1136 CB THR A 76 -0.234 15.231 -0.036 1.00 0.00 C ATOM 1137 OG1 THR A 76 -1.131 14.611 -0.962 1.00 0.00 O ATOM 1138 CG2 THR A 76 0.252 16.556 -0.600 1.00 0.00 C ATOM 0 H THR A 76 1.515 15.689 1.714 1.00 0.00 H new ATOM 0 HA THR A 76 0.579 13.384 0.728 1.00 0.00 H new ATOM 0 HB THR A 76 -0.758 15.424 0.900 1.00 0.00 H new ATOM 0 HG1 THR A 76 -1.883 15.213 -1.142 1.00 0.00 H new ATOM 0 HG21 THR A 76 -0.603 17.202 -0.799 1.00 0.00 H new ATOM 0 HG22 THR A 76 0.911 17.039 0.121 1.00 0.00 H new ATOM 0 HG23 THR A 76 0.797 16.379 -1.527 1.00 0.00 H new ATOM 1146 N GLU A 77 2.712 14.658 -1.373 1.00 0.00 N ATOM 1147 CA GLU A 77 3.457 14.417 -2.603 1.00 0.00 C ATOM 1148 C GLU A 77 4.107 13.037 -2.584 1.00 0.00 C ATOM 1149 O GLU A 77 3.888 12.223 -3.481 1.00 0.00 O ATOM 1150 CB GLU A 77 4.527 15.494 -2.796 1.00 0.00 C ATOM 1151 CG GLU A 77 5.304 15.354 -4.095 1.00 0.00 C ATOM 1152 CD GLU A 77 4.488 15.755 -5.309 1.00 0.00 C ATOM 1153 OE1 GLU A 77 3.465 15.093 -5.582 1.00 0.00 O ATOM 1154 OE2 GLU A 77 4.873 16.733 -5.985 1.00 0.00 O ATOM 0 H GLU A 77 3.083 15.412 -0.795 1.00 0.00 H new ATOM 0 HA GLU A 77 2.756 14.458 -3.436 1.00 0.00 H new ATOM 0 HB2 GLU A 77 4.052 16.475 -2.770 1.00 0.00 H new ATOM 0 HB3 GLU A 77 5.224 15.456 -1.959 1.00 0.00 H new ATOM 0 HG2 GLU A 77 6.202 15.970 -4.045 1.00 0.00 H new ATOM 0 HG3 GLU A 77 5.633 14.321 -4.208 1.00 0.00 H new ATOM 1161 N ASP A 78 4.908 12.780 -1.556 1.00 0.00 N ATOM 1162 CA ASP A 78 5.590 11.500 -1.417 1.00 0.00 C ATOM 1163 C ASP A 78 4.632 10.425 -0.910 1.00 0.00 C ATOM 1164 O ASP A 78 4.659 9.286 -1.374 1.00 0.00 O ATOM 1165 CB ASP A 78 6.780 11.631 -0.466 1.00 0.00 C ATOM 1166 CG ASP A 78 7.748 12.714 -0.894 1.00 0.00 C ATOM 1167 OD1 ASP A 78 7.337 13.893 -0.940 1.00 0.00 O ATOM 1168 OD2 ASP A 78 8.917 12.385 -1.185 1.00 0.00 O ATOM 0 H ASP A 78 5.101 13.443 -0.805 1.00 0.00 H new ATOM 0 HA ASP A 78 5.953 11.202 -2.401 1.00 0.00 H new ATOM 0 HB2 ASP A 78 6.416 11.849 0.538 1.00 0.00 H new ATOM 0 HB3 ASP A 78 7.306 10.678 -0.414 1.00 0.00 H new ATOM 1173 N VAL A 79 3.788 10.797 0.046 1.00 0.00 N ATOM 1174 CA VAL A 79 2.821 9.867 0.617 1.00 0.00 C ATOM 1175 C VAL A 79 2.058 9.128 -0.476 1.00 0.00 C ATOM 1176 O VAL A 79 1.849 7.918 -0.391 1.00 0.00 O ATOM 1177 CB VAL A 79 1.815 10.592 1.530 1.00 0.00 C ATOM 1178 CG1 VAL A 79 0.798 9.610 2.090 1.00 0.00 C ATOM 1179 CG2 VAL A 79 2.541 11.318 2.652 1.00 0.00 C ATOM 0 H VAL A 79 3.754 11.736 0.442 1.00 0.00 H new ATOM 0 HA VAL A 79 3.386 9.149 1.211 1.00 0.00 H new ATOM 0 HB VAL A 79 1.280 11.333 0.936 1.00 0.00 H new ATOM 0 HG11 VAL A 79 0.096 10.141 2.733 1.00 0.00 H new ATOM 0 HG12 VAL A 79 0.256 9.140 1.269 1.00 0.00 H new ATOM 0 HG13 VAL A 79 1.313 8.844 2.670 1.00 0.00 H new ATOM 0 HG21 VAL A 79 1.815 11.825 3.287 1.00 0.00 H new ATOM 0 HG22 VAL A 79 3.104 10.598 3.247 1.00 0.00 H new ATOM 0 HG23 VAL A 79 3.226 12.052 2.227 1.00 0.00 H new ATOM 1189 N SER A 80 1.647 9.863 -1.504 1.00 0.00 N ATOM 1190 CA SER A 80 0.903 9.278 -2.613 1.00 0.00 C ATOM 1191 C SER A 80 1.757 8.258 -3.360 1.00 0.00 C ATOM 1192 O SER A 80 1.250 7.250 -3.854 1.00 0.00 O ATOM 1193 CB SER A 80 0.438 10.372 -3.576 1.00 0.00 C ATOM 1194 OG SER A 80 -0.178 9.814 -4.724 1.00 0.00 O ATOM 0 H SER A 80 1.817 10.865 -1.592 1.00 0.00 H new ATOM 0 HA SER A 80 0.030 8.768 -2.205 1.00 0.00 H new ATOM 0 HB2 SER A 80 -0.264 11.033 -3.068 1.00 0.00 H new ATOM 0 HB3 SER A 80 1.290 10.982 -3.877 1.00 0.00 H new ATOM 0 HG SER A 80 -0.467 10.534 -5.323 1.00 0.00 H new ATOM 1200 N VAL A 81 3.056 8.527 -3.440 1.00 0.00 N ATOM 1201 CA VAL A 81 3.982 7.633 -4.125 1.00 0.00 C ATOM 1202 C VAL A 81 4.218 6.361 -3.317 1.00 0.00 C ATOM 1203 O VAL A 81 4.015 5.253 -3.812 1.00 0.00 O ATOM 1204 CB VAL A 81 5.335 8.319 -4.388 1.00 0.00 C ATOM 1205 CG1 VAL A 81 6.307 7.351 -5.042 1.00 0.00 C ATOM 1206 CG2 VAL A 81 5.144 9.559 -5.249 1.00 0.00 C ATOM 0 H VAL A 81 3.491 9.358 -3.039 1.00 0.00 H new ATOM 0 HA VAL A 81 3.523 7.374 -5.079 1.00 0.00 H new ATOM 0 HB VAL A 81 5.757 8.629 -3.432 1.00 0.00 H new ATOM 0 HG11 VAL A 81 7.257 7.854 -5.220 1.00 0.00 H new ATOM 0 HG12 VAL A 81 6.467 6.496 -4.385 1.00 0.00 H new ATOM 0 HG13 VAL A 81 5.895 7.007 -5.991 1.00 0.00 H new ATOM 0 HG21 VAL A 81 6.110 10.032 -5.425 1.00 0.00 H new ATOM 0 HG22 VAL A 81 4.700 9.275 -6.203 1.00 0.00 H new ATOM 0 HG23 VAL A 81 4.485 10.260 -4.736 1.00 0.00 H new ATOM 1216 N ALA A 82 4.647 6.530 -2.070 1.00 0.00 N ATOM 1217 CA ALA A 82 4.907 5.397 -1.192 1.00 0.00 C ATOM 1218 C ALA A 82 3.660 4.536 -1.020 1.00 0.00 C ATOM 1219 O ALA A 82 3.696 3.326 -1.239 1.00 0.00 O ATOM 1220 CB ALA A 82 5.407 5.881 0.161 1.00 0.00 C ATOM 0 H ALA A 82 4.822 7.441 -1.646 1.00 0.00 H new ATOM 0 HA ALA A 82 5.679 4.782 -1.654 1.00 0.00 H new ATOM 0 HB1 ALA A 82 5.597 5.024 0.807 1.00 0.00 H new ATOM 0 HB2 ALA A 82 6.329 6.446 0.027 1.00 0.00 H new ATOM 0 HB3 ALA A 82 4.653 6.521 0.620 1.00 0.00 H new ATOM 1226 N GLN A 83 2.560 5.170 -0.626 1.00 0.00 N ATOM 1227 CA GLN A 83 1.302 4.460 -0.424 1.00 0.00 C ATOM 1228 C GLN A 83 0.885 3.718 -1.690 1.00 0.00 C ATOM 1229 O GLN A 83 0.473 2.560 -1.633 1.00 0.00 O ATOM 1230 CB GLN A 83 0.202 5.439 -0.007 1.00 0.00 C ATOM 1231 CG GLN A 83 -0.404 6.205 -1.171 1.00 0.00 C ATOM 1232 CD GLN A 83 -1.576 7.071 -0.753 1.00 0.00 C ATOM 1233 OE1 GLN A 83 -1.394 8.156 -0.201 1.00 0.00 O ATOM 1234 NE2 GLN A 83 -2.787 6.595 -1.016 1.00 0.00 N ATOM 0 H GLN A 83 2.514 6.172 -0.441 1.00 0.00 H new ATOM 0 HA GLN A 83 1.450 3.729 0.371 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -0.587 4.889 0.505 1.00 0.00 H new ATOM 0 HB3 GLN A 83 0.612 6.150 0.710 1.00 0.00 H new ATOM 0 HG2 GLN A 83 0.362 6.832 -1.626 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -0.733 5.499 -1.934 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -2.891 5.690 -1.475 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -3.614 7.134 -0.759 1.00 0.00 H new ATOM 1243 N GLU A 84 0.996 4.393 -2.829 1.00 0.00 N ATOM 1244 CA GLU A 84 0.631 3.796 -4.108 1.00 0.00 C ATOM 1245 C GLU A 84 1.495 2.575 -4.407 1.00 0.00 C ATOM 1246 O GLU A 84 0.989 1.527 -4.806 1.00 0.00 O ATOM 1247 CB GLU A 84 0.772 4.823 -5.234 1.00 0.00 C ATOM 1248 CG GLU A 84 0.337 4.300 -6.593 1.00 0.00 C ATOM 1249 CD GLU A 84 0.284 5.389 -7.647 1.00 0.00 C ATOM 1250 OE1 GLU A 84 0.039 6.556 -7.281 1.00 0.00 O ATOM 1251 OE2 GLU A 84 0.489 5.072 -8.838 1.00 0.00 O ATOM 0 H GLU A 84 1.335 5.353 -2.892 1.00 0.00 H new ATOM 0 HA GLU A 84 -0.409 3.476 -4.046 1.00 0.00 H new ATOM 0 HB2 GLU A 84 0.180 5.704 -4.987 1.00 0.00 H new ATOM 0 HB3 GLU A 84 1.812 5.144 -5.293 1.00 0.00 H new ATOM 0 HG2 GLU A 84 1.027 3.520 -6.916 1.00 0.00 H new ATOM 0 HG3 GLU A 84 -0.646 3.838 -6.503 1.00 0.00 H new ATOM 1258 N GLN A 85 2.802 2.720 -4.211 1.00 0.00 N ATOM 1259 CA GLN A 85 3.737 1.630 -4.461 1.00 0.00 C ATOM 1260 C GLN A 85 3.364 0.396 -3.645 1.00 0.00 C ATOM 1261 O GLN A 85 3.425 -0.730 -4.142 1.00 0.00 O ATOM 1262 CB GLN A 85 5.164 2.066 -4.123 1.00 0.00 C ATOM 1263 CG GLN A 85 5.768 3.017 -5.144 1.00 0.00 C ATOM 1264 CD GLN A 85 7.130 3.534 -4.726 1.00 0.00 C ATOM 1265 OE1 GLN A 85 7.710 3.067 -3.746 1.00 0.00 O ATOM 1266 NE2 GLN A 85 7.649 4.503 -5.470 1.00 0.00 N ATOM 0 H GLN A 85 3.237 3.581 -3.880 1.00 0.00 H new ATOM 0 HA GLN A 85 3.684 1.374 -5.519 1.00 0.00 H new ATOM 0 HB2 GLN A 85 5.166 2.547 -3.145 1.00 0.00 H new ATOM 0 HB3 GLN A 85 5.796 1.182 -4.044 1.00 0.00 H new ATOM 0 HG2 GLN A 85 5.856 2.506 -6.103 1.00 0.00 H new ATOM 0 HG3 GLN A 85 5.094 3.860 -5.293 1.00 0.00 H new ATOM 0 HE21 GLN A 85 7.133 4.861 -6.274 1.00 0.00 H new ATOM 0 HE22 GLN A 85 8.564 4.890 -5.238 1.00 0.00 H new ATOM 1275 N ILE A 86 2.978 0.614 -2.393 1.00 0.00 N ATOM 1276 CA ILE A 86 2.594 -0.480 -1.511 1.00 0.00 C ATOM 1277 C ILE A 86 1.273 -1.103 -1.949 1.00 0.00 C ATOM 1278 O ILE A 86 1.076 -2.311 -1.829 1.00 0.00 O ATOM 1279 CB ILE A 86 2.468 -0.008 -0.050 1.00 0.00 C ATOM 1280 CG1 ILE A 86 3.816 0.498 0.464 1.00 0.00 C ATOM 1281 CG2 ILE A 86 1.949 -1.137 0.828 1.00 0.00 C ATOM 1282 CD1 ILE A 86 3.745 1.110 1.845 1.00 0.00 C ATOM 0 H ILE A 86 2.923 1.539 -1.966 1.00 0.00 H new ATOM 0 HA ILE A 86 3.384 -1.229 -1.575 1.00 0.00 H new ATOM 0 HB ILE A 86 1.754 0.815 -0.010 1.00 0.00 H new ATOM 0 HG12 ILE A 86 4.524 -0.330 0.479 1.00 0.00 H new ATOM 0 HG13 ILE A 86 4.207 1.239 -0.233 1.00 0.00 H new ATOM 0 HG21 ILE A 86 1.865 -0.788 1.857 1.00 0.00 H new ATOM 0 HG22 ILE A 86 0.969 -1.454 0.471 1.00 0.00 H new ATOM 0 HG23 ILE A 86 2.640 -1.979 0.785 1.00 0.00 H new ATOM 0 HD11 ILE A 86 4.737 1.447 2.145 1.00 0.00 H new ATOM 0 HD12 ILE A 86 3.062 1.959 1.832 1.00 0.00 H new ATOM 0 HD13 ILE A 86 3.385 0.365 2.555 1.00 0.00 H new ATOM 1294 N GLU A 87 0.372 -0.268 -2.458 1.00 0.00 N ATOM 1295 CA GLU A 87 -0.931 -0.737 -2.916 1.00 0.00 C ATOM 1296 C GLU A 87 -0.776 -1.789 -4.010 1.00 0.00 C ATOM 1297 O GLU A 87 -1.596 -2.697 -4.134 1.00 0.00 O ATOM 1298 CB GLU A 87 -1.767 0.434 -3.433 1.00 0.00 C ATOM 1299 CG GLU A 87 -2.432 1.241 -2.330 1.00 0.00 C ATOM 1300 CD GLU A 87 -3.758 0.651 -1.894 1.00 0.00 C ATOM 1301 OE1 GLU A 87 -3.893 -0.590 -1.920 1.00 0.00 O ATOM 1302 OE2 GLU A 87 -4.661 1.431 -1.526 1.00 0.00 O ATOM 0 H GLU A 87 0.520 0.736 -2.563 1.00 0.00 H new ATOM 0 HA GLU A 87 -1.443 -1.192 -2.068 1.00 0.00 H new ATOM 0 HB2 GLU A 87 -1.128 1.094 -4.020 1.00 0.00 H new ATOM 0 HB3 GLU A 87 -2.535 0.052 -4.106 1.00 0.00 H new ATOM 0 HG2 GLU A 87 -1.763 1.296 -1.471 1.00 0.00 H new ATOM 0 HG3 GLU A 87 -2.590 2.262 -2.677 1.00 0.00 H new ATOM 1309 N GLY A 88 0.282 -1.658 -4.804 1.00 0.00 N ATOM 1310 CA GLY A 88 0.526 -2.602 -5.879 1.00 0.00 C ATOM 1311 C GLY A 88 1.078 -3.921 -5.378 1.00 0.00 C ATOM 1312 O GLY A 88 0.500 -4.978 -5.627 1.00 0.00 O ATOM 0 H GLY A 88 0.975 -0.914 -4.722 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -0.404 -2.782 -6.418 1.00 0.00 H new ATOM 0 HA3 GLY A 88 1.227 -2.165 -6.590 1.00 0.00 H new ATOM 1316 N MET A 89 2.201 -3.860 -4.671 1.00 0.00 N ATOM 1317 CA MET A 89 2.832 -5.060 -4.133 1.00 0.00 C ATOM 1318 C MET A 89 1.872 -5.818 -3.223 1.00 0.00 C ATOM 1319 O MET A 89 1.903 -7.048 -3.156 1.00 0.00 O ATOM 1320 CB MET A 89 4.101 -4.693 -3.362 1.00 0.00 C ATOM 1321 CG MET A 89 3.867 -3.684 -2.251 1.00 0.00 C ATOM 1322 SD MET A 89 5.388 -2.881 -1.710 1.00 0.00 S ATOM 1323 CE MET A 89 5.608 -3.624 -0.095 1.00 0.00 C ATOM 0 H MET A 89 2.693 -2.993 -4.457 1.00 0.00 H new ATOM 0 HA MET A 89 3.098 -5.706 -4.970 1.00 0.00 H new ATOM 0 HB2 MET A 89 4.531 -5.599 -2.934 1.00 0.00 H new ATOM 0 HB3 MET A 89 4.836 -4.290 -4.059 1.00 0.00 H new ATOM 0 HG2 MET A 89 3.164 -2.926 -2.596 1.00 0.00 H new ATOM 0 HG3 MET A 89 3.404 -4.186 -1.401 1.00 0.00 H new ATOM 0 HE1 MET A 89 6.481 -3.188 0.390 1.00 0.00 H new ATOM 0 HE2 MET A 89 4.723 -3.439 0.514 1.00 0.00 H new ATOM 0 HE3 MET A 89 5.754 -4.699 -0.206 1.00 0.00 H new ATOM 1333 N VAL A 90 1.017 -5.079 -2.524 1.00 0.00 N ATOM 1334 CA VAL A 90 0.047 -5.681 -1.617 1.00 0.00 C ATOM 1335 C VAL A 90 -0.988 -6.497 -2.384 1.00 0.00 C ATOM 1336 O VAL A 90 -1.112 -7.706 -2.186 1.00 0.00 O ATOM 1337 CB VAL A 90 -0.678 -4.612 -0.780 1.00 0.00 C ATOM 1338 CG1 VAL A 90 -1.899 -5.206 -0.095 1.00 0.00 C ATOM 1339 CG2 VAL A 90 0.270 -4.001 0.241 1.00 0.00 C ATOM 0 H VAL A 90 0.976 -4.061 -2.568 1.00 0.00 H new ATOM 0 HA VAL A 90 0.604 -6.339 -0.949 1.00 0.00 H new ATOM 0 HB VAL A 90 -1.015 -3.820 -1.449 1.00 0.00 H new ATOM 0 HG11 VAL A 90 -2.398 -4.435 0.492 1.00 0.00 H new ATOM 0 HG12 VAL A 90 -2.587 -5.591 -0.848 1.00 0.00 H new ATOM 0 HG13 VAL A 90 -1.588 -6.018 0.562 1.00 0.00 H new ATOM 0 HG21 VAL A 90 -0.260 -3.247 0.824 1.00 0.00 H new ATOM 0 HG22 VAL A 90 0.640 -4.781 0.907 1.00 0.00 H new ATOM 0 HG23 VAL A 90 1.110 -3.536 -0.275 1.00 0.00 H new ATOM 1349 N LYS A 91 -1.729 -5.830 -3.262 1.00 0.00 N ATOM 1350 CA LYS A 91 -2.751 -6.492 -4.061 1.00 0.00 C ATOM 1351 C LYS A 91 -2.163 -7.669 -4.831 1.00 0.00 C ATOM 1352 O LYS A 91 -2.654 -8.795 -4.737 1.00 0.00 O ATOM 1353 CB LYS A 91 -3.389 -5.500 -5.036 1.00 0.00 C ATOM 1354 CG LYS A 91 -4.832 -5.826 -5.381 1.00 0.00 C ATOM 1355 CD LYS A 91 -5.395 -4.853 -6.404 1.00 0.00 C ATOM 1356 CE LYS A 91 -6.882 -5.082 -6.630 1.00 0.00 C ATOM 1357 NZ LYS A 91 -7.350 -4.465 -7.901 1.00 0.00 N ATOM 0 H LYS A 91 -1.640 -4.829 -3.438 1.00 0.00 H new ATOM 0 HA LYS A 91 -3.517 -6.870 -3.383 1.00 0.00 H new ATOM 0 HB2 LYS A 91 -3.345 -4.500 -4.604 1.00 0.00 H new ATOM 0 HB3 LYS A 91 -2.801 -5.477 -5.954 1.00 0.00 H new ATOM 0 HG2 LYS A 91 -4.893 -6.842 -5.772 1.00 0.00 H new ATOM 0 HG3 LYS A 91 -5.439 -5.796 -4.476 1.00 0.00 H new ATOM 0 HD2 LYS A 91 -5.231 -3.830 -6.064 1.00 0.00 H new ATOM 0 HD3 LYS A 91 -4.861 -4.965 -7.347 1.00 0.00 H new ATOM 0 HE2 LYS A 91 -7.086 -6.153 -6.649 1.00 0.00 H new ATOM 0 HE3 LYS A 91 -7.445 -4.665 -5.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 -8.368 -4.643 -8.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 -7.179 -3.440 -7.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 -6.831 -4.881 -8.701 1.00 0.00 H new ATOM 1371 N ASP A 92 -1.107 -7.404 -5.593 1.00 0.00 N ATOM 1372 CA ASP A 92 -0.449 -8.442 -6.378 1.00 0.00 C ATOM 1373 C ASP A 92 -0.193 -9.684 -5.530 1.00 0.00 C ATOM 1374 O ASP A 92 -0.499 -10.804 -5.941 1.00 0.00 O ATOM 1375 CB ASP A 92 0.870 -7.920 -6.952 1.00 0.00 C ATOM 1376 CG ASP A 92 1.396 -8.788 -8.077 1.00 0.00 C ATOM 1377 OD1 ASP A 92 1.718 -9.967 -7.815 1.00 0.00 O ATOM 1378 OD2 ASP A 92 1.485 -8.291 -9.218 1.00 0.00 O ATOM 0 H ASP A 92 -0.688 -6.478 -5.684 1.00 0.00 H new ATOM 0 HA ASP A 92 -1.110 -8.715 -7.200 1.00 0.00 H new ATOM 0 HB2 ASP A 92 0.726 -6.903 -7.318 1.00 0.00 H new ATOM 0 HB3 ASP A 92 1.614 -7.870 -6.157 1.00 0.00 H new ATOM 1383 N LEU A 93 0.373 -9.479 -4.346 1.00 0.00 N ATOM 1384 CA LEU A 93 0.672 -10.582 -3.439 1.00 0.00 C ATOM 1385 C LEU A 93 -0.582 -11.397 -3.141 1.00 0.00 C ATOM 1386 O LEU A 93 -0.577 -12.624 -3.251 1.00 0.00 O ATOM 1387 CB LEU A 93 1.269 -10.049 -2.135 1.00 0.00 C ATOM 1388 CG LEU A 93 2.736 -9.622 -2.193 1.00 0.00 C ATOM 1389 CD1 LEU A 93 3.025 -8.559 -1.145 1.00 0.00 C ATOM 1390 CD2 LEU A 93 3.649 -10.825 -2.003 1.00 0.00 C ATOM 0 H LEU A 93 0.634 -8.559 -3.991 1.00 0.00 H new ATOM 0 HA LEU A 93 1.399 -11.232 -3.925 1.00 0.00 H new ATOM 0 HB2 LEU A 93 0.675 -9.195 -1.810 1.00 0.00 H new ATOM 0 HB3 LEU A 93 1.166 -10.819 -1.370 1.00 0.00 H new ATOM 0 HG LEU A 93 2.932 -9.194 -3.176 1.00 0.00 H new ATOM 0 HD11 LEU A 93 4.074 -8.268 -1.202 1.00 0.00 H new ATOM 0 HD12 LEU A 93 2.396 -7.688 -1.328 1.00 0.00 H new ATOM 0 HD13 LEU A 93 2.812 -8.958 -0.153 1.00 0.00 H new ATOM 0 HD21 LEU A 93 4.689 -10.503 -2.047 1.00 0.00 H new ATOM 0 HD22 LEU A 93 3.452 -11.282 -1.033 1.00 0.00 H new ATOM 0 HD23 LEU A 93 3.461 -11.553 -2.792 1.00 0.00 H new ATOM 1402 N ILE A 94 -1.654 -10.709 -2.766 1.00 0.00 N ATOM 1403 CA ILE A 94 -2.916 -11.369 -2.456 1.00 0.00 C ATOM 1404 C ILE A 94 -3.458 -12.116 -3.670 1.00 0.00 C ATOM 1405 O ILE A 94 -3.921 -13.250 -3.557 1.00 0.00 O ATOM 1406 CB ILE A 94 -3.976 -10.361 -1.973 1.00 0.00 C ATOM 1407 CG1 ILE A 94 -3.448 -9.566 -0.778 1.00 0.00 C ATOM 1408 CG2 ILE A 94 -5.266 -11.081 -1.610 1.00 0.00 C ATOM 1409 CD1 ILE A 94 -4.232 -8.303 -0.497 1.00 0.00 C ATOM 0 H ILE A 94 -1.674 -9.694 -2.669 1.00 0.00 H new ATOM 0 HA ILE A 94 -2.711 -12.080 -1.655 1.00 0.00 H new ATOM 0 HB ILE A 94 -4.189 -9.664 -2.783 1.00 0.00 H new ATOM 0 HG12 ILE A 94 -3.468 -10.201 0.108 1.00 0.00 H new ATOM 0 HG13 ILE A 94 -2.405 -9.304 -0.959 1.00 0.00 H new ATOM 0 HG21 ILE A 94 -6.005 -10.355 -1.271 1.00 0.00 H new ATOM 0 HG22 ILE A 94 -5.648 -11.606 -2.485 1.00 0.00 H new ATOM 0 HG23 ILE A 94 -5.070 -11.799 -0.813 1.00 0.00 H new ATOM 0 HD11 ILE A 94 -3.801 -7.791 0.363 1.00 0.00 H new ATOM 0 HD12 ILE A 94 -4.191 -7.648 -1.367 1.00 0.00 H new ATOM 0 HD13 ILE A 94 -5.270 -8.559 -0.284 1.00 0.00 H new ATOM 1421 N ASN A 95 -3.394 -11.474 -4.831 1.00 0.00 N ATOM 1422 CA ASN A 95 -3.877 -12.078 -6.067 1.00 0.00 C ATOM 1423 C ASN A 95 -3.257 -13.457 -6.277 1.00 0.00 C ATOM 1424 O ASN A 95 -3.943 -14.407 -6.654 1.00 0.00 O ATOM 1425 CB ASN A 95 -3.557 -11.176 -7.260 1.00 0.00 C ATOM 1426 CG ASN A 95 -4.607 -10.103 -7.472 1.00 0.00 C ATOM 1427 OD1 ASN A 95 -5.314 -10.100 -8.480 1.00 0.00 O ATOM 1428 ND2 ASN A 95 -4.714 -9.183 -6.519 1.00 0.00 N ATOM 0 H ASN A 95 -3.012 -10.535 -4.942 1.00 0.00 H new ATOM 0 HA ASN A 95 -4.958 -12.193 -5.987 1.00 0.00 H new ATOM 0 HB2 ASN A 95 -2.586 -10.705 -7.106 1.00 0.00 H new ATOM 0 HB3 ASN A 95 -3.476 -11.785 -8.161 1.00 0.00 H new ATOM 0 HD21 ASN A 95 -5.403 -8.436 -6.606 1.00 0.00 H new ATOM 0 HD22 ASN A 95 -4.107 -9.224 -5.700 1.00 0.00 H new