USER MOD reduce.3.24.130724 H: found=0, std=0, add=506, rem=0, adj=15 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 69 LYS NZ :NH3+ 145:sc= 0.00107 (180deg=-0.0617) USER MOD Set 1.2: A 71 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 56 MET CE :methyl 152:sc= 0 (180deg=0) USER MOD Set 2.2: A 85 GLN :FLIP amide:sc= -0.0496 F(o=-0.9,f=-0.05) USER MOD Set 3.1: A 35 SER OG : rot 87:sc= 1.07 USER MOD Set 3.2: A 38 HIS : no HD1:sc= -2.9! C(o=-1.8!,f=-1.4!) USER MOD Single : A 27 THR OG1 : rot 38:sc= -0.46 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 48 ASN : amide:sc= -0.249 X(o=-0.25,f=0) USER MOD Single : A 51 LYS NZ :NH3+ 168:sc=-0.000305 (180deg=-0.121) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 HIS : no HD1:sc= -0.0863 X(o=-0.086,f=-0.25) USER MOD Single : A 64 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 180:sc= 0 USER MOD Single : A 83 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 89 MET CE :methyl -121:sc= -2.62! (180deg=-7.35!) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 ASN :FLIP amide:sc= -0.317 F(o=-1.3,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 357 N THR A 27 0.882 15.416 5.501 1.00 0.00 N ATOM 358 CA THR A 27 -0.214 14.533 5.121 1.00 0.00 C ATOM 359 C THR A 27 -0.012 13.132 5.686 1.00 0.00 C ATOM 360 O THR A 27 1.044 12.526 5.505 1.00 0.00 O ATOM 361 CB THR A 27 -0.357 14.442 3.590 1.00 0.00 C ATOM 362 OG1 THR A 27 -0.756 15.712 3.060 1.00 0.00 O ATOM 363 CG2 THR A 27 -1.378 13.383 3.205 1.00 0.00 C ATOM 0 HA THR A 27 -1.125 14.962 5.538 1.00 0.00 H new ATOM 0 HB THR A 27 0.610 14.161 3.172 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.302 16.429 3.551 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.462 13.337 2.119 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.058 12.413 3.586 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.347 13.639 3.633 1.00 0.00 H new ATOM 371 N VAL A 28 -1.031 12.621 6.370 1.00 0.00 N ATOM 372 CA VAL A 28 -0.966 11.289 6.959 1.00 0.00 C ATOM 373 C VAL A 28 -2.119 10.418 6.476 1.00 0.00 C ATOM 374 O VAL A 28 -3.280 10.678 6.791 1.00 0.00 O ATOM 375 CB VAL A 28 -0.994 11.354 8.497 1.00 0.00 C ATOM 376 CG1 VAL A 28 -0.986 9.954 9.091 1.00 0.00 C ATOM 377 CG2 VAL A 28 0.181 12.169 9.017 1.00 0.00 C ATOM 0 H VAL A 28 -1.912 13.110 6.530 1.00 0.00 H new ATOM 0 HA VAL A 28 -0.023 10.847 6.639 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.915 11.848 8.806 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.006 10.020 10.179 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -1.863 9.407 8.745 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -0.083 9.430 8.776 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.146 12.205 10.106 1.00 0.00 H new ATOM 0 HG22 VAL A 28 1.115 11.705 8.699 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.126 13.182 8.619 1.00 0.00 H new ATOM 387 N SER A 29 -1.791 9.381 5.711 1.00 0.00 N ATOM 388 CA SER A 29 -2.801 8.472 5.182 1.00 0.00 C ATOM 389 C SER A 29 -2.464 7.025 5.529 1.00 0.00 C ATOM 390 O SER A 29 -1.327 6.706 5.874 1.00 0.00 O ATOM 391 CB SER A 29 -2.917 8.631 3.665 1.00 0.00 C ATOM 392 OG SER A 29 -4.170 8.166 3.197 1.00 0.00 O ATOM 0 H SER A 29 -0.834 9.150 5.444 1.00 0.00 H new ATOM 0 HA SER A 29 -3.757 8.724 5.640 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.791 9.680 3.396 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.115 8.078 3.176 1.00 0.00 H new ATOM 0 HG SER A 29 -4.219 8.280 2.225 1.00 0.00 H new ATOM 398 N SER A 30 -3.462 6.153 5.434 1.00 0.00 N ATOM 399 CA SER A 30 -3.274 4.739 5.741 1.00 0.00 C ATOM 400 C SER A 30 -3.649 3.869 4.545 1.00 0.00 C ATOM 401 O SER A 30 -4.439 4.273 3.692 1.00 0.00 O ATOM 402 CB SER A 30 -4.114 4.344 6.957 1.00 0.00 C ATOM 403 OG SER A 30 -4.131 5.380 7.924 1.00 0.00 O ATOM 0 H SER A 30 -4.409 6.400 5.147 1.00 0.00 H new ATOM 0 HA SER A 30 -2.220 4.579 5.968 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.133 4.120 6.642 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.711 3.434 7.401 1.00 0.00 H new ATOM 0 HG SER A 30 -4.676 5.103 8.690 1.00 0.00 H new ATOM 409 N VAL A 31 -3.076 2.671 4.491 1.00 0.00 N ATOM 410 CA VAL A 31 -3.349 1.741 3.401 1.00 0.00 C ATOM 411 C VAL A 31 -3.781 0.380 3.935 1.00 0.00 C ATOM 412 O VAL A 31 -3.043 -0.269 4.676 1.00 0.00 O ATOM 413 CB VAL A 31 -2.116 1.559 2.496 1.00 0.00 C ATOM 414 CG1 VAL A 31 -2.345 0.430 1.503 1.00 0.00 C ATOM 415 CG2 VAL A 31 -1.789 2.856 1.774 1.00 0.00 C ATOM 0 H VAL A 31 -2.420 2.321 5.189 1.00 0.00 H new ATOM 0 HA VAL A 31 -4.160 2.171 2.814 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.264 1.294 3.122 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.464 0.316 0.872 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.527 -0.499 2.044 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.209 0.663 0.881 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.915 2.709 1.139 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.638 3.154 1.159 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.579 3.636 2.505 1.00 0.00 H new ATOM 425 N ALA A 32 -4.980 -0.047 3.552 1.00 0.00 N ATOM 426 CA ALA A 32 -5.509 -1.333 3.991 1.00 0.00 C ATOM 427 C ALA A 32 -4.601 -2.477 3.553 1.00 0.00 C ATOM 428 O ALA A 32 -4.424 -2.719 2.360 1.00 0.00 O ATOM 429 CB ALA A 32 -6.916 -1.535 3.450 1.00 0.00 C ATOM 0 H ALA A 32 -5.603 0.479 2.939 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.547 -1.332 5.080 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.300 -2.499 3.785 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.564 -0.739 3.816 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.894 -1.512 2.360 1.00 0.00 H new ATOM 435 N ALA A 33 -4.029 -3.177 4.526 1.00 0.00 N ATOM 436 CA ALA A 33 -3.141 -4.297 4.242 1.00 0.00 C ATOM 437 C ALA A 33 -3.200 -5.342 5.351 1.00 0.00 C ATOM 438 O ALA A 33 -3.296 -5.020 6.536 1.00 0.00 O ATOM 439 CB ALA A 33 -1.713 -3.805 4.055 1.00 0.00 C ATOM 0 H ALA A 33 -4.165 -2.988 5.519 1.00 0.00 H new ATOM 0 HA ALA A 33 -3.477 -4.767 3.318 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.061 -4.652 3.844 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -1.676 -3.102 3.223 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.378 -3.307 4.965 1.00 0.00 H new ATOM 445 N PRO A 34 -3.145 -6.624 4.961 1.00 0.00 N ATOM 446 CA PRO A 34 -3.191 -7.742 5.908 1.00 0.00 C ATOM 447 C PRO A 34 -1.925 -7.841 6.752 1.00 0.00 C ATOM 448 O PRO A 34 -1.032 -7.000 6.648 1.00 0.00 O ATOM 449 CB PRO A 34 -3.328 -8.968 5.002 1.00 0.00 C ATOM 450 CG PRO A 34 -2.731 -8.548 3.703 1.00 0.00 C ATOM 451 CD PRO A 34 -3.031 -7.081 3.566 1.00 0.00 C ATOM 0 HA PRO A 34 -4.003 -7.633 6.627 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -2.804 -9.828 5.418 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.372 -9.257 4.883 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.656 -8.730 3.690 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -3.160 -9.113 2.875 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.237 -6.556 3.035 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -3.953 -6.910 3.010 1.00 0.00 H new ATOM 459 N SER A 35 -1.853 -8.873 7.585 1.00 0.00 N ATOM 460 CA SER A 35 -0.697 -9.080 8.449 1.00 0.00 C ATOM 461 C SER A 35 -0.184 -10.512 8.338 1.00 0.00 C ATOM 462 O SER A 35 0.822 -10.872 8.948 1.00 0.00 O ATOM 463 CB SER A 35 -1.057 -8.767 9.903 1.00 0.00 C ATOM 464 OG SER A 35 -1.405 -7.402 10.060 1.00 0.00 O ATOM 0 H SER A 35 -2.582 -9.580 7.680 1.00 0.00 H new ATOM 0 HA SER A 35 0.093 -8.403 8.124 1.00 0.00 H new ATOM 0 HB2 SER A 35 -1.889 -9.396 10.218 1.00 0.00 H new ATOM 0 HB3 SER A 35 -0.213 -9.007 10.550 1.00 0.00 H new ATOM 0 HG SER A 35 -2.361 -7.285 9.878 1.00 0.00 H new ATOM 470 N TRP A 36 -0.882 -11.323 7.552 1.00 0.00 N ATOM 471 CA TRP A 36 -0.499 -12.718 7.359 1.00 0.00 C ATOM 472 C TRP A 36 0.629 -12.835 6.340 1.00 0.00 C ATOM 473 O TRP A 36 1.283 -13.874 6.241 1.00 0.00 O ATOM 474 CB TRP A 36 -1.704 -13.541 6.903 1.00 0.00 C ATOM 475 CG TRP A 36 -2.355 -13.005 5.664 1.00 0.00 C ATOM 476 CD1 TRP A 36 -3.360 -12.082 5.600 1.00 0.00 C ATOM 477 CD2 TRP A 36 -2.048 -13.361 4.311 1.00 0.00 C ATOM 478 NE1 TRP A 36 -3.695 -11.842 4.288 1.00 0.00 N ATOM 479 CE2 TRP A 36 -2.904 -12.614 3.478 1.00 0.00 C ATOM 480 CE3 TRP A 36 -1.131 -14.237 3.723 1.00 0.00 C ATOM 481 CZ2 TRP A 36 -2.870 -12.719 2.090 1.00 0.00 C ATOM 482 CZ3 TRP A 36 -1.099 -14.339 2.345 1.00 0.00 C ATOM 483 CH2 TRP A 36 -1.964 -13.584 1.541 1.00 0.00 C ATOM 0 H TRP A 36 -1.716 -11.040 7.038 1.00 0.00 H new ATOM 0 HA TRP A 36 -0.144 -13.108 8.313 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -1.386 -14.568 6.723 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -2.439 -13.571 7.707 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -3.823 -11.610 6.454 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -4.416 -11.194 3.969 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -0.460 -14.823 4.334 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -3.536 -12.138 1.469 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -0.395 -15.013 1.879 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -1.914 -13.687 0.467 1.00 0.00 H new ATOM 494 N LEU A 37 0.851 -11.766 5.584 1.00 0.00 N ATOM 495 CA LEU A 37 1.902 -11.749 4.571 1.00 0.00 C ATOM 496 C LEU A 37 3.000 -10.758 4.942 1.00 0.00 C ATOM 497 O LEU A 37 3.801 -10.359 4.097 1.00 0.00 O ATOM 498 CB LEU A 37 1.314 -11.391 3.205 1.00 0.00 C ATOM 499 CG LEU A 37 0.242 -10.301 3.200 1.00 0.00 C ATOM 500 CD1 LEU A 37 0.876 -8.929 3.371 1.00 0.00 C ATOM 501 CD2 LEU A 37 -0.571 -10.358 1.916 1.00 0.00 C ATOM 0 H LEU A 37 0.318 -10.899 5.653 1.00 0.00 H new ATOM 0 HA LEU A 37 2.341 -12.745 4.520 1.00 0.00 H new ATOM 0 HB2 LEU A 37 2.128 -11.075 2.553 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.888 -12.294 2.767 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.431 -10.476 4.040 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.098 -8.165 3.365 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.413 -8.892 4.319 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.571 -8.745 2.552 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -1.329 -9.575 1.930 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.088 -10.209 1.061 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.056 -11.331 1.835 1.00 0.00 H new ATOM 513 N HIS A 38 3.031 -10.364 6.211 1.00 0.00 N ATOM 514 CA HIS A 38 4.033 -9.420 6.695 1.00 0.00 C ATOM 515 C HIS A 38 5.442 -9.934 6.417 1.00 0.00 C ATOM 516 O HIS A 38 6.344 -9.160 6.095 1.00 0.00 O ATOM 517 CB HIS A 38 3.852 -9.175 8.192 1.00 0.00 C ATOM 518 CG HIS A 38 2.854 -8.104 8.507 1.00 0.00 C ATOM 519 ND1 HIS A 38 2.425 -7.828 9.788 1.00 0.00 N ATOM 520 CD2 HIS A 38 2.201 -7.237 7.699 1.00 0.00 C ATOM 521 CE1 HIS A 38 1.551 -6.839 9.755 1.00 0.00 C ATOM 522 NE2 HIS A 38 1.397 -6.463 8.499 1.00 0.00 N ATOM 0 H HIS A 38 2.374 -10.683 6.923 1.00 0.00 H new ATOM 0 HA HIS A 38 3.897 -8.479 6.162 1.00 0.00 H new ATOM 0 HB2 HIS A 38 3.539 -10.104 8.669 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.814 -8.903 8.626 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.295 -7.167 6.625 1.00 0.00 H new ATOM 0 HE1 HIS A 38 1.048 -6.411 10.609 1.00 0.00 H new ATOM 0 HE2 HIS A 38 0.780 -5.718 8.175 1.00 0.00 H new ATOM 530 N ARG A 39 5.624 -11.246 6.545 1.00 0.00 N ATOM 531 CA ARG A 39 6.924 -11.863 6.310 1.00 0.00 C ATOM 532 C ARG A 39 7.388 -11.624 4.876 1.00 0.00 C ATOM 533 O ARG A 39 8.585 -11.659 4.587 1.00 0.00 O ATOM 534 CB ARG A 39 6.857 -13.365 6.592 1.00 0.00 C ATOM 535 CG ARG A 39 5.874 -14.109 5.704 1.00 0.00 C ATOM 536 CD ARG A 39 5.586 -15.504 6.236 1.00 0.00 C ATOM 537 NE ARG A 39 4.537 -16.175 5.474 1.00 0.00 N ATOM 538 CZ ARG A 39 4.064 -17.378 5.778 1.00 0.00 C ATOM 539 NH1 ARG A 39 4.544 -18.039 6.823 1.00 0.00 N ATOM 540 NH2 ARG A 39 3.109 -17.923 5.036 1.00 0.00 N ATOM 0 H ARG A 39 4.888 -11.901 6.810 1.00 0.00 H new ATOM 0 HA ARG A 39 7.644 -11.404 6.988 1.00 0.00 H new ATOM 0 HB2 ARG A 39 7.850 -13.795 6.460 1.00 0.00 H new ATOM 0 HB3 ARG A 39 6.579 -13.518 7.635 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.944 -13.545 5.637 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.277 -14.180 4.694 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.498 -16.101 6.201 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.288 -15.438 7.282 1.00 0.00 H new ATOM 0 HE ARG A 39 4.146 -15.694 4.664 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.279 -17.623 7.396 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.179 -18.963 7.054 1.00 0.00 H new ATOM 0 HH21 ARG A 39 2.738 -17.418 4.231 1.00 0.00 H new ATOM 0 HH22 ARG A 39 2.746 -18.847 5.270 1.00 0.00 H new ATOM 554 N PHE A 40 6.435 -11.381 3.984 1.00 0.00 N ATOM 555 CA PHE A 40 6.746 -11.138 2.580 1.00 0.00 C ATOM 556 C PHE A 40 6.776 -9.642 2.281 1.00 0.00 C ATOM 557 O PHE A 40 7.661 -9.158 1.573 1.00 0.00 O ATOM 558 CB PHE A 40 5.718 -11.828 1.681 1.00 0.00 C ATOM 559 CG PHE A 40 5.630 -13.311 1.900 1.00 0.00 C ATOM 560 CD1 PHE A 40 6.758 -14.108 1.799 1.00 0.00 C ATOM 561 CD2 PHE A 40 4.418 -13.909 2.207 1.00 0.00 C ATOM 562 CE1 PHE A 40 6.679 -15.473 2.000 1.00 0.00 C ATOM 563 CE2 PHE A 40 4.333 -15.273 2.409 1.00 0.00 C ATOM 564 CZ PHE A 40 5.465 -16.056 2.307 1.00 0.00 C ATOM 0 H PHE A 40 5.440 -11.347 4.208 1.00 0.00 H new ATOM 0 HA PHE A 40 7.733 -11.552 2.376 1.00 0.00 H new ATOM 0 HB2 PHE A 40 4.738 -11.384 1.856 1.00 0.00 H new ATOM 0 HB3 PHE A 40 5.973 -11.637 0.638 1.00 0.00 H new ATOM 0 HD1 PHE A 40 7.710 -13.658 1.560 1.00 0.00 H new ATOM 0 HD2 PHE A 40 3.529 -13.301 2.289 1.00 0.00 H new ATOM 0 HE1 PHE A 40 7.566 -16.084 1.917 1.00 0.00 H new ATOM 0 HE2 PHE A 40 3.382 -15.726 2.646 1.00 0.00 H new ATOM 0 HZ PHE A 40 5.402 -17.122 2.467 1.00 0.00 H new ATOM 574 N ILE A 41 5.805 -8.916 2.825 1.00 0.00 N ATOM 575 CA ILE A 41 5.722 -7.476 2.617 1.00 0.00 C ATOM 576 C ILE A 41 6.960 -6.769 3.157 1.00 0.00 C ATOM 577 O ILE A 41 7.427 -5.786 2.581 1.00 0.00 O ATOM 578 CB ILE A 41 4.471 -6.881 3.292 1.00 0.00 C ATOM 579 CG1 ILE A 41 4.046 -5.594 2.583 1.00 0.00 C ATOM 580 CG2 ILE A 41 4.738 -6.618 4.766 1.00 0.00 C ATOM 581 CD1 ILE A 41 2.628 -5.171 2.898 1.00 0.00 C ATOM 0 H ILE A 41 5.066 -9.301 3.413 1.00 0.00 H new ATOM 0 HA ILE A 41 5.656 -7.317 1.541 1.00 0.00 H new ATOM 0 HB ILE A 41 3.657 -7.602 3.214 1.00 0.00 H new ATOM 0 HG12 ILE A 41 4.727 -4.791 2.865 1.00 0.00 H new ATOM 0 HG13 ILE A 41 4.145 -5.732 1.506 1.00 0.00 H new ATOM 0 HG21 ILE A 41 3.845 -6.198 5.228 1.00 0.00 H new ATOM 0 HG22 ILE A 41 4.997 -7.554 5.261 1.00 0.00 H new ATOM 0 HG23 ILE A 41 5.564 -5.914 4.866 1.00 0.00 H new ATOM 0 HD11 ILE A 41 2.395 -4.251 2.361 1.00 0.00 H new ATOM 0 HD12 ILE A 41 1.937 -5.956 2.590 1.00 0.00 H new ATOM 0 HD13 ILE A 41 2.529 -5.000 3.970 1.00 0.00 H new ATOM 593 N ILE A 42 7.489 -7.278 4.265 1.00 0.00 N ATOM 594 CA ILE A 42 8.675 -6.697 4.882 1.00 0.00 C ATOM 595 C ILE A 42 9.946 -7.175 4.187 1.00 0.00 C ATOM 596 O ILE A 42 10.763 -6.370 3.743 1.00 0.00 O ATOM 597 CB ILE A 42 8.760 -7.047 6.379 1.00 0.00 C ATOM 598 CG1 ILE A 42 7.591 -6.417 7.140 1.00 0.00 C ATOM 599 CG2 ILE A 42 10.089 -6.581 6.957 1.00 0.00 C ATOM 600 CD1 ILE A 42 7.379 -7.007 8.516 1.00 0.00 C ATOM 0 H ILE A 42 7.115 -8.091 4.754 1.00 0.00 H new ATOM 0 HA ILE A 42 8.589 -5.616 4.775 1.00 0.00 H new ATOM 0 HB ILE A 42 8.698 -8.130 6.488 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.766 -5.345 7.236 1.00 0.00 H new ATOM 0 HG13 ILE A 42 6.679 -6.540 6.556 1.00 0.00 H new ATOM 0 HG21 ILE A 42 10.134 -6.835 8.016 1.00 0.00 H new ATOM 0 HG22 ILE A 42 10.907 -7.072 6.430 1.00 0.00 H new ATOM 0 HG23 ILE A 42 10.178 -5.501 6.839 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.535 -6.513 8.997 1.00 0.00 H new ATOM 0 HD12 ILE A 42 7.173 -8.074 8.427 1.00 0.00 H new ATOM 0 HD13 ILE A 42 8.276 -6.860 9.117 1.00 0.00 H new ATOM 612 N GLY A 43 10.104 -8.492 4.094 1.00 0.00 N ATOM 613 CA GLY A 43 11.276 -9.055 3.449 1.00 0.00 C ATOM 614 C GLY A 43 12.274 -9.610 4.446 1.00 0.00 C ATOM 615 O GLY A 43 12.080 -9.505 5.657 1.00 0.00 O ATOM 0 H GLY A 43 9.441 -9.179 4.454 1.00 0.00 H new ATOM 0 HA2 GLY A 43 10.967 -9.848 2.769 1.00 0.00 H new ATOM 0 HA3 GLY A 43 11.759 -8.287 2.845 1.00 0.00 H new ATOM 687 N ASN A 48 12.377 -5.326 1.319 1.00 0.00 N ATOM 688 CA ASN A 48 11.460 -4.603 0.448 1.00 0.00 C ATOM 689 C ASN A 48 11.158 -3.215 1.008 1.00 0.00 C ATOM 690 O ASN A 48 10.983 -2.255 0.256 1.00 0.00 O ATOM 691 CB ASN A 48 10.159 -5.389 0.275 1.00 0.00 C ATOM 692 CG ASN A 48 10.395 -6.783 -0.274 1.00 0.00 C ATOM 693 OD1 ASN A 48 10.569 -6.966 -1.479 1.00 0.00 O ATOM 694 ND2 ASN A 48 10.401 -7.774 0.610 1.00 0.00 N ATOM 0 HA ASN A 48 11.938 -4.488 -0.525 1.00 0.00 H new ATOM 0 HB2 ASN A 48 9.651 -5.461 1.236 1.00 0.00 H new ATOM 0 HB3 ASN A 48 9.495 -4.844 -0.396 1.00 0.00 H new ATOM 0 HD21 ASN A 48 10.554 -8.733 0.300 1.00 0.00 H new ATOM 0 HD22 ASN A 48 10.252 -7.576 1.599 1.00 0.00 H new ATOM 701 N LEU A 49 11.098 -3.117 2.331 1.00 0.00 N ATOM 702 CA LEU A 49 10.818 -1.848 2.993 1.00 0.00 C ATOM 703 C LEU A 49 12.021 -0.914 2.909 1.00 0.00 C ATOM 704 O LEU A 49 11.888 0.253 2.544 1.00 0.00 O ATOM 705 CB LEU A 49 10.443 -2.086 4.456 1.00 0.00 C ATOM 706 CG LEU A 49 9.032 -2.616 4.710 1.00 0.00 C ATOM 707 CD1 LEU A 49 8.879 -3.057 6.157 1.00 0.00 C ATOM 708 CD2 LEU A 49 7.993 -1.560 4.360 1.00 0.00 C ATOM 0 H LEU A 49 11.240 -3.902 2.967 1.00 0.00 H new ATOM 0 HA LEU A 49 9.979 -1.376 2.482 1.00 0.00 H new ATOM 0 HB2 LEU A 49 11.156 -2.791 4.883 1.00 0.00 H new ATOM 0 HB3 LEU A 49 10.560 -1.147 4.997 1.00 0.00 H new ATOM 0 HG LEU A 49 8.870 -3.482 4.069 1.00 0.00 H new ATOM 0 HD11 LEU A 49 7.868 -3.431 6.318 1.00 0.00 H new ATOM 0 HD12 LEU A 49 9.597 -3.847 6.374 1.00 0.00 H new ATOM 0 HD13 LEU A 49 9.062 -2.209 6.817 1.00 0.00 H new ATOM 0 HD21 LEU A 49 6.995 -1.956 4.547 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.153 -0.674 4.974 1.00 0.00 H new ATOM 0 HD23 LEU A 49 8.086 -1.293 3.307 1.00 0.00 H new ATOM 720 N ALA A 50 13.194 -1.437 3.249 1.00 0.00 N ATOM 721 CA ALA A 50 14.422 -0.651 3.208 1.00 0.00 C ATOM 722 C ALA A 50 14.511 0.160 1.920 1.00 0.00 C ATOM 723 O ALA A 50 14.900 1.329 1.935 1.00 0.00 O ATOM 724 CB ALA A 50 15.635 -1.559 3.348 1.00 0.00 C ATOM 0 H ALA A 50 13.321 -2.401 3.556 1.00 0.00 H new ATOM 0 HA ALA A 50 14.406 0.047 4.045 1.00 0.00 H new ATOM 0 HB1 ALA A 50 16.544 -0.959 3.316 1.00 0.00 H new ATOM 0 HB2 ALA A 50 15.584 -2.090 4.299 1.00 0.00 H new ATOM 0 HB3 ALA A 50 15.647 -2.279 2.530 1.00 0.00 H new ATOM 730 N LYS A 51 14.151 -0.466 0.805 1.00 0.00 N ATOM 731 CA LYS A 51 14.190 0.198 -0.493 1.00 0.00 C ATOM 732 C LYS A 51 13.281 1.423 -0.505 1.00 0.00 C ATOM 733 O LYS A 51 13.744 2.549 -0.688 1.00 0.00 O ATOM 734 CB LYS A 51 13.768 -0.773 -1.598 1.00 0.00 C ATOM 735 CG LYS A 51 14.431 -0.496 -2.936 1.00 0.00 C ATOM 736 CD LYS A 51 15.887 -0.930 -2.938 1.00 0.00 C ATOM 737 CE LYS A 51 16.581 -0.543 -4.235 1.00 0.00 C ATOM 738 NZ LYS A 51 16.758 0.931 -4.350 1.00 0.00 N ATOM 0 H LYS A 51 13.829 -1.433 0.774 1.00 0.00 H new ATOM 0 HA LYS A 51 15.214 0.525 -0.675 1.00 0.00 H new ATOM 0 HB2 LYS A 51 14.007 -1.790 -1.287 1.00 0.00 H new ATOM 0 HB3 LYS A 51 12.686 -0.723 -1.721 1.00 0.00 H new ATOM 0 HG2 LYS A 51 13.893 -1.021 -3.725 1.00 0.00 H new ATOM 0 HG3 LYS A 51 14.368 0.569 -3.161 1.00 0.00 H new ATOM 0 HD2 LYS A 51 16.406 -0.472 -2.096 1.00 0.00 H new ATOM 0 HD3 LYS A 51 15.946 -2.010 -2.800 1.00 0.00 H new ATOM 0 HE2 LYS A 51 17.554 -1.031 -4.286 1.00 0.00 H new ATOM 0 HE3 LYS A 51 15.998 -0.906 -5.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 17.406 1.143 -5.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 15.837 1.378 -4.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 17.155 1.303 -3.464 1.00 0.00 H new ATOM 752 N ILE A 52 11.986 1.196 -0.307 1.00 0.00 N ATOM 753 CA ILE A 52 11.015 2.283 -0.293 1.00 0.00 C ATOM 754 C ILE A 52 11.463 3.409 0.631 1.00 0.00 C ATOM 755 O ILE A 52 11.630 4.552 0.200 1.00 0.00 O ATOM 756 CB ILE A 52 9.626 1.790 0.154 1.00 0.00 C ATOM 757 CG1 ILE A 52 9.092 0.744 -0.826 1.00 0.00 C ATOM 758 CG2 ILE A 52 8.660 2.959 0.267 1.00 0.00 C ATOM 759 CD1 ILE A 52 7.896 -0.021 -0.302 1.00 0.00 C ATOM 0 H ILE A 52 11.586 0.270 -0.154 1.00 0.00 H new ATOM 0 HA ILE A 52 10.948 2.659 -1.314 1.00 0.00 H new ATOM 0 HB ILE A 52 9.721 1.326 1.136 1.00 0.00 H new ATOM 0 HG12 ILE A 52 8.817 1.238 -1.758 1.00 0.00 H new ATOM 0 HG13 ILE A 52 9.889 0.039 -1.062 1.00 0.00 H new ATOM 0 HG21 ILE A 52 7.683 2.594 0.584 1.00 0.00 H new ATOM 0 HG22 ILE A 52 9.036 3.672 1.000 1.00 0.00 H new ATOM 0 HG23 ILE A 52 8.567 3.450 -0.702 1.00 0.00 H new ATOM 0 HD11 ILE A 52 7.571 -0.745 -1.049 1.00 0.00 H new ATOM 0 HD12 ILE A 52 8.171 -0.544 0.614 1.00 0.00 H new ATOM 0 HD13 ILE A 52 7.083 0.674 -0.093 1.00 0.00 H new ATOM 771 N THR A 53 11.660 3.081 1.904 1.00 0.00 N ATOM 772 CA THR A 53 12.090 4.065 2.889 1.00 0.00 C ATOM 773 C THR A 53 13.347 4.793 2.427 1.00 0.00 C ATOM 774 O THR A 53 13.500 5.992 2.657 1.00 0.00 O ATOM 775 CB THR A 53 12.364 3.409 4.256 1.00 0.00 C ATOM 776 OG1 THR A 53 12.648 4.414 5.235 1.00 0.00 O ATOM 777 CG2 THR A 53 13.533 2.438 4.166 1.00 0.00 C ATOM 0 H THR A 53 11.528 2.141 2.277 1.00 0.00 H new ATOM 0 HA THR A 53 11.276 4.782 2.995 1.00 0.00 H new ATOM 0 HB THR A 53 11.473 2.855 4.552 1.00 0.00 H new ATOM 0 HG1 THR A 53 12.819 3.988 6.101 1.00 0.00 H new ATOM 0 HG21 THR A 53 13.708 1.987 5.143 1.00 0.00 H new ATOM 0 HG22 THR A 53 13.302 1.657 3.442 1.00 0.00 H new ATOM 0 HG23 THR A 53 14.428 2.974 3.849 1.00 0.00 H new ATOM 785 N GLN A 54 14.243 4.061 1.774 1.00 0.00 N ATOM 786 CA GLN A 54 15.487 4.638 1.279 1.00 0.00 C ATOM 787 C GLN A 54 15.212 5.670 0.189 1.00 0.00 C ATOM 788 O GLN A 54 15.842 6.728 0.151 1.00 0.00 O ATOM 789 CB GLN A 54 16.404 3.540 0.738 1.00 0.00 C ATOM 790 CG GLN A 54 17.739 4.059 0.228 1.00 0.00 C ATOM 791 CD GLN A 54 18.373 3.135 -0.793 1.00 0.00 C ATOM 792 OE1 GLN A 54 18.734 3.559 -1.891 1.00 0.00 O ATOM 793 NE2 GLN A 54 18.512 1.864 -0.435 1.00 0.00 N ATOM 0 H GLN A 54 14.131 3.067 1.575 1.00 0.00 H new ATOM 0 HA GLN A 54 15.983 5.138 2.111 1.00 0.00 H new ATOM 0 HB2 GLN A 54 16.585 2.808 1.526 1.00 0.00 H new ATOM 0 HB3 GLN A 54 15.894 3.018 -0.071 1.00 0.00 H new ATOM 0 HG2 GLN A 54 17.595 5.043 -0.218 1.00 0.00 H new ATOM 0 HG3 GLN A 54 18.420 4.187 1.069 1.00 0.00 H new ATOM 0 HE21 GLN A 54 18.199 1.556 0.486 1.00 0.00 H new ATOM 0 HE22 GLN A 54 18.932 1.195 -1.081 1.00 0.00 H new ATOM 802 N GLN A 55 14.270 5.354 -0.694 1.00 0.00 N ATOM 803 CA GLN A 55 13.915 6.255 -1.784 1.00 0.00 C ATOM 804 C GLN A 55 13.024 7.388 -1.286 1.00 0.00 C ATOM 805 O GLN A 55 13.024 8.483 -1.849 1.00 0.00 O ATOM 806 CB GLN A 55 13.204 5.484 -2.898 1.00 0.00 C ATOM 807 CG GLN A 55 12.965 6.309 -4.152 1.00 0.00 C ATOM 808 CD GLN A 55 12.667 5.452 -5.367 1.00 0.00 C ATOM 809 OE1 GLN A 55 12.259 4.297 -5.241 1.00 0.00 O ATOM 810 NE2 GLN A 55 12.870 6.014 -6.553 1.00 0.00 N ATOM 0 H GLN A 55 13.740 4.483 -0.676 1.00 0.00 H new ATOM 0 HA GLN A 55 14.834 6.687 -2.179 1.00 0.00 H new ATOM 0 HB2 GLN A 55 13.797 4.607 -3.158 1.00 0.00 H new ATOM 0 HB3 GLN A 55 12.247 5.121 -2.524 1.00 0.00 H new ATOM 0 HG2 GLN A 55 12.132 6.991 -3.980 1.00 0.00 H new ATOM 0 HG3 GLN A 55 13.844 6.922 -4.352 1.00 0.00 H new ATOM 0 HE21 GLN A 55 13.209 6.974 -6.611 1.00 0.00 H new ATOM 0 HE22 GLN A 55 12.687 5.485 -7.406 1.00 0.00 H new ATOM 819 N MET A 56 12.267 7.117 -0.227 1.00 0.00 N ATOM 820 CA MET A 56 11.372 8.116 0.347 1.00 0.00 C ATOM 821 C MET A 56 11.514 8.164 1.865 1.00 0.00 C ATOM 822 O MET A 56 10.722 7.579 2.605 1.00 0.00 O ATOM 823 CB MET A 56 9.922 7.811 -0.032 1.00 0.00 C ATOM 824 CG MET A 56 9.599 8.108 -1.488 1.00 0.00 C ATOM 825 SD MET A 56 8.188 7.163 -2.093 1.00 0.00 S ATOM 826 CE MET A 56 9.016 5.785 -2.882 1.00 0.00 C ATOM 0 H MET A 56 12.255 6.216 0.250 1.00 0.00 H new ATOM 0 HA MET A 56 11.648 9.090 -0.057 1.00 0.00 H new ATOM 0 HB2 MET A 56 9.716 6.760 0.170 1.00 0.00 H new ATOM 0 HB3 MET A 56 9.258 8.395 0.605 1.00 0.00 H new ATOM 0 HG2 MET A 56 9.394 9.173 -1.601 1.00 0.00 H new ATOM 0 HG3 MET A 56 10.471 7.885 -2.102 1.00 0.00 H new ATOM 0 HE1 MET A 56 8.367 4.910 -2.860 1.00 0.00 H new ATOM 0 HE2 MET A 56 9.245 6.042 -3.916 1.00 0.00 H new ATOM 0 HE3 MET A 56 9.941 5.564 -2.350 1.00 0.00 H new ATOM 836 N PRO A 57 12.546 8.875 2.342 1.00 0.00 N ATOM 837 CA PRO A 57 12.815 9.015 3.776 1.00 0.00 C ATOM 838 C PRO A 57 11.771 9.875 4.481 1.00 0.00 C ATOM 839 O PRO A 57 11.482 9.678 5.661 1.00 0.00 O ATOM 840 CB PRO A 57 14.184 9.700 3.815 1.00 0.00 C ATOM 841 CG PRO A 57 14.279 10.432 2.520 1.00 0.00 C ATOM 842 CD PRO A 57 13.530 9.598 1.518 1.00 0.00 C ATOM 0 HA PRO A 57 12.788 8.055 4.291 1.00 0.00 H new ATOM 0 HB2 PRO A 57 14.261 10.382 4.662 1.00 0.00 H new ATOM 0 HB3 PRO A 57 14.988 8.972 3.918 1.00 0.00 H new ATOM 0 HG2 PRO A 57 13.844 11.428 2.602 1.00 0.00 H new ATOM 0 HG3 PRO A 57 15.319 10.562 2.220 1.00 0.00 H new ATOM 0 HD2 PRO A 57 13.045 10.217 0.763 1.00 0.00 H new ATOM 0 HD3 PRO A 57 14.193 8.913 0.990 1.00 0.00 H new ATOM 850 N LYS A 58 11.206 10.829 3.749 1.00 0.00 N ATOM 851 CA LYS A 58 10.190 11.718 4.302 1.00 0.00 C ATOM 852 C LYS A 58 8.944 10.938 4.707 1.00 0.00 C ATOM 853 O LYS A 58 8.204 11.349 5.600 1.00 0.00 O ATOM 854 CB LYS A 58 9.820 12.798 3.284 1.00 0.00 C ATOM 855 CG LYS A 58 10.765 13.988 3.288 1.00 0.00 C ATOM 856 CD LYS A 58 10.052 15.268 2.884 1.00 0.00 C ATOM 857 CE LYS A 58 10.717 16.492 3.494 1.00 0.00 C ATOM 858 NZ LYS A 58 10.198 16.783 4.859 1.00 0.00 N ATOM 0 H LYS A 58 11.434 11.007 2.771 1.00 0.00 H new ATOM 0 HA LYS A 58 10.604 12.192 5.192 1.00 0.00 H new ATOM 0 HB2 LYS A 58 9.809 12.357 2.287 1.00 0.00 H new ATOM 0 HB3 LYS A 58 8.808 13.148 3.489 1.00 0.00 H new ATOM 0 HG2 LYS A 58 11.195 14.109 4.282 1.00 0.00 H new ATOM 0 HG3 LYS A 58 11.592 13.799 2.603 1.00 0.00 H new ATOM 0 HD2 LYS A 58 10.050 15.357 1.798 1.00 0.00 H new ATOM 0 HD3 LYS A 58 9.011 15.222 3.202 1.00 0.00 H new ATOM 0 HE2 LYS A 58 11.794 16.334 3.541 1.00 0.00 H new ATOM 0 HE3 LYS A 58 10.549 17.355 2.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 10.676 17.624 5.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 9.174 16.959 4.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 10.381 15.970 5.481 1.00 0.00 H new ATOM 872 N VAL A 59 8.719 9.807 4.043 1.00 0.00 N ATOM 873 CA VAL A 59 7.564 8.967 4.336 1.00 0.00 C ATOM 874 C VAL A 59 7.891 7.940 5.414 1.00 0.00 C ATOM 875 O VAL A 59 8.932 7.284 5.367 1.00 0.00 O ATOM 876 CB VAL A 59 7.071 8.232 3.075 1.00 0.00 C ATOM 877 CG1 VAL A 59 5.940 7.276 3.422 1.00 0.00 C ATOM 878 CG2 VAL A 59 6.628 9.231 2.017 1.00 0.00 C ATOM 0 H VAL A 59 9.321 9.453 3.300 1.00 0.00 H new ATOM 0 HA VAL A 59 6.775 9.627 4.695 1.00 0.00 H new ATOM 0 HB VAL A 59 7.897 7.648 2.669 1.00 0.00 H new ATOM 0 HG11 VAL A 59 5.605 6.766 2.519 1.00 0.00 H new ATOM 0 HG12 VAL A 59 6.294 6.540 4.144 1.00 0.00 H new ATOM 0 HG13 VAL A 59 5.109 7.836 3.852 1.00 0.00 H new ATOM 0 HG21 VAL A 59 6.283 8.695 1.133 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.816 9.842 2.411 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.467 9.872 1.748 1.00 0.00 H new ATOM 888 N HIS A 60 6.993 7.802 6.385 1.00 0.00 N ATOM 889 CA HIS A 60 7.185 6.853 7.476 1.00 0.00 C ATOM 890 C HIS A 60 6.258 5.652 7.320 1.00 0.00 C ATOM 891 O HIS A 60 5.034 5.792 7.356 1.00 0.00 O ATOM 892 CB HIS A 60 6.936 7.534 8.822 1.00 0.00 C ATOM 893 CG HIS A 60 7.463 6.760 9.991 1.00 0.00 C ATOM 894 ND1 HIS A 60 8.618 6.008 9.937 1.00 0.00 N ATOM 895 CD2 HIS A 60 6.988 6.627 11.252 1.00 0.00 C ATOM 896 CE1 HIS A 60 8.828 5.443 11.112 1.00 0.00 C ATOM 897 NE2 HIS A 60 7.854 5.804 11.928 1.00 0.00 N ATOM 0 H HIS A 60 6.125 8.335 6.438 1.00 0.00 H new ATOM 0 HA HIS A 60 8.216 6.500 7.442 1.00 0.00 H new ATOM 0 HB2 HIS A 60 7.399 8.521 8.812 1.00 0.00 H new ATOM 0 HB3 HIS A 60 5.864 7.686 8.950 1.00 0.00 H new ATOM 0 HD2 HIS A 60 6.094 7.083 11.651 1.00 0.00 H new ATOM 0 HE1 HIS A 60 9.655 4.796 11.363 1.00 0.00 H new ATOM 0 HE2 HIS A 60 7.761 5.518 12.903 1.00 0.00 H new ATOM 905 N ILE A 61 6.847 4.474 7.147 1.00 0.00 N ATOM 906 CA ILE A 61 6.074 3.250 6.986 1.00 0.00 C ATOM 907 C ILE A 61 5.780 2.604 8.336 1.00 0.00 C ATOM 908 O ILE A 61 6.685 2.385 9.140 1.00 0.00 O ATOM 909 CB ILE A 61 6.808 2.233 6.092 1.00 0.00 C ATOM 910 CG1 ILE A 61 7.101 2.846 4.720 1.00 0.00 C ATOM 911 CG2 ILE A 61 5.983 0.964 5.945 1.00 0.00 C ATOM 912 CD1 ILE A 61 8.261 2.192 4.003 1.00 0.00 C ATOM 0 H ILE A 61 7.858 4.342 7.115 1.00 0.00 H new ATOM 0 HA ILE A 61 5.136 3.531 6.508 1.00 0.00 H new ATOM 0 HB ILE A 61 7.756 1.974 6.564 1.00 0.00 H new ATOM 0 HG12 ILE A 61 6.209 2.768 4.098 1.00 0.00 H new ATOM 0 HG13 ILE A 61 7.312 3.908 4.843 1.00 0.00 H new ATOM 0 HG21 ILE A 61 6.515 0.255 5.310 1.00 0.00 H new ATOM 0 HG22 ILE A 61 5.820 0.520 6.927 1.00 0.00 H new ATOM 0 HG23 ILE A 61 5.022 1.206 5.492 1.00 0.00 H new ATOM 0 HD11 ILE A 61 8.412 2.676 3.038 1.00 0.00 H new ATOM 0 HD12 ILE A 61 9.164 2.293 4.605 1.00 0.00 H new ATOM 0 HD13 ILE A 61 8.044 1.135 3.848 1.00 0.00 H new ATOM 924 N GLU A 62 4.508 2.298 8.575 1.00 0.00 N ATOM 925 CA GLU A 62 4.096 1.676 9.828 1.00 0.00 C ATOM 926 C GLU A 62 3.397 0.344 9.570 1.00 0.00 C ATOM 927 O GLU A 62 2.780 0.147 8.523 1.00 0.00 O ATOM 928 CB GLU A 62 3.166 2.609 10.606 1.00 0.00 C ATOM 929 CG GLU A 62 2.907 2.160 12.033 1.00 0.00 C ATOM 930 CD GLU A 62 4.060 2.484 12.965 1.00 0.00 C ATOM 931 OE1 GLU A 62 5.224 2.385 12.523 1.00 0.00 O ATOM 932 OE2 GLU A 62 3.798 2.833 14.135 1.00 0.00 O ATOM 0 H GLU A 62 3.747 2.470 7.919 1.00 0.00 H new ATOM 0 HA GLU A 62 4.991 1.489 10.422 1.00 0.00 H new ATOM 0 HB2 GLU A 62 3.599 3.609 10.622 1.00 0.00 H new ATOM 0 HB3 GLU A 62 2.215 2.682 10.079 1.00 0.00 H new ATOM 0 HG2 GLU A 62 2.000 2.640 12.402 1.00 0.00 H new ATOM 0 HG3 GLU A 62 2.726 1.085 12.045 1.00 0.00 H new ATOM 939 N PHE A 63 3.498 -0.566 10.532 1.00 0.00 N ATOM 940 CA PHE A 63 2.877 -1.881 10.409 1.00 0.00 C ATOM 941 C PHE A 63 2.239 -2.306 11.727 1.00 0.00 C ATOM 942 O PHE A 63 2.901 -2.351 12.765 1.00 0.00 O ATOM 943 CB PHE A 63 3.914 -2.919 9.972 1.00 0.00 C ATOM 944 CG PHE A 63 4.025 -3.066 8.481 1.00 0.00 C ATOM 945 CD1 PHE A 63 2.950 -3.520 7.736 1.00 0.00 C ATOM 946 CD2 PHE A 63 5.204 -2.747 7.828 1.00 0.00 C ATOM 947 CE1 PHE A 63 3.050 -3.658 6.364 1.00 0.00 C ATOM 948 CE2 PHE A 63 5.310 -2.881 6.455 1.00 0.00 C ATOM 949 CZ PHE A 63 4.231 -3.336 5.723 1.00 0.00 C ATOM 0 H PHE A 63 4.004 -0.418 11.406 1.00 0.00 H new ATOM 0 HA PHE A 63 2.096 -1.817 9.652 1.00 0.00 H new ATOM 0 HB2 PHE A 63 4.888 -2.640 10.375 1.00 0.00 H new ATOM 0 HB3 PHE A 63 3.655 -3.885 10.406 1.00 0.00 H new ATOM 0 HD1 PHE A 63 2.023 -3.769 8.232 1.00 0.00 H new ATOM 0 HD2 PHE A 63 6.050 -2.390 8.397 1.00 0.00 H new ATOM 0 HE1 PHE A 63 2.206 -4.017 5.794 1.00 0.00 H new ATOM 0 HE2 PHE A 63 6.235 -2.630 5.957 1.00 0.00 H new ATOM 0 HZ PHE A 63 4.310 -3.440 4.651 1.00 0.00 H new ATOM 959 N THR A 64 0.948 -2.617 11.679 1.00 0.00 N ATOM 960 CA THR A 64 0.217 -3.037 12.869 1.00 0.00 C ATOM 961 C THR A 64 -0.446 -4.393 12.658 1.00 0.00 C ATOM 962 O THR A 64 -0.968 -4.677 11.580 1.00 0.00 O ATOM 963 CB THR A 64 -0.860 -2.007 13.260 1.00 0.00 C ATOM 964 OG1 THR A 64 -0.286 -0.696 13.318 1.00 0.00 O ATOM 965 CG2 THR A 64 -1.479 -2.355 14.605 1.00 0.00 C ATOM 0 H THR A 64 0.386 -2.586 10.828 1.00 0.00 H new ATOM 0 HA THR A 64 0.946 -3.114 13.676 1.00 0.00 H new ATOM 0 HB THR A 64 -1.643 -2.027 12.502 1.00 0.00 H new ATOM 0 HG1 THR A 64 -0.977 -0.047 13.565 1.00 0.00 H new ATOM 0 HG21 THR A 64 -2.236 -1.614 14.860 1.00 0.00 H new ATOM 0 HG22 THR A 64 -1.941 -3.341 14.549 1.00 0.00 H new ATOM 0 HG23 THR A 64 -0.704 -2.360 15.372 1.00 0.00 H new ATOM 973 N GLU A 65 -0.421 -5.226 13.692 1.00 0.00 N ATOM 974 CA GLU A 65 -1.021 -6.553 13.618 1.00 0.00 C ATOM 975 C GLU A 65 -2.542 -6.469 13.693 1.00 0.00 C ATOM 976 O GLU A 65 -3.241 -6.777 12.729 1.00 0.00 O ATOM 977 CB GLU A 65 -0.492 -7.441 14.747 1.00 0.00 C ATOM 978 CG GLU A 65 0.923 -7.944 14.514 1.00 0.00 C ATOM 979 CD GLU A 65 1.970 -6.875 14.762 1.00 0.00 C ATOM 980 OE1 GLU A 65 2.052 -6.377 15.904 1.00 0.00 O ATOM 981 OE2 GLU A 65 2.709 -6.539 13.813 1.00 0.00 O ATOM 0 H GLU A 65 0.008 -5.006 14.591 1.00 0.00 H new ATOM 0 HA GLU A 65 -0.746 -6.994 12.660 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -0.520 -6.881 15.682 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -1.157 -8.296 14.867 1.00 0.00 H new ATOM 0 HG2 GLU A 65 1.115 -8.794 15.169 1.00 0.00 H new ATOM 0 HG3 GLU A 65 1.013 -8.304 13.489 1.00 0.00 H new ATOM 988 N GLY A 66 -3.050 -6.048 14.848 1.00 0.00 N ATOM 989 CA GLY A 66 -4.484 -5.930 15.029 1.00 0.00 C ATOM 990 C GLY A 66 -5.128 -5.034 13.991 1.00 0.00 C ATOM 991 O GLY A 66 -5.926 -5.494 13.174 1.00 0.00 O ATOM 0 H GLY A 66 -2.493 -5.787 15.661 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -4.936 -6.921 14.980 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -4.690 -5.535 16.024 1.00 0.00 H new ATOM 995 N GLU A 67 -4.782 -3.751 14.021 1.00 0.00 N ATOM 996 CA GLU A 67 -5.335 -2.789 13.076 1.00 0.00 C ATOM 997 C GLU A 67 -5.256 -3.322 11.648 1.00 0.00 C ATOM 998 O GLU A 67 -6.005 -2.891 10.771 1.00 0.00 O ATOM 999 CB GLU A 67 -4.591 -1.456 13.176 1.00 0.00 C ATOM 1000 CG GLU A 67 -4.723 -0.786 14.533 1.00 0.00 C ATOM 1001 CD GLU A 67 -6.122 -0.262 14.791 1.00 0.00 C ATOM 1002 OE1 GLU A 67 -7.026 -1.085 15.046 1.00 0.00 O ATOM 1003 OE2 GLU A 67 -6.313 0.971 14.739 1.00 0.00 O ATOM 0 H GLU A 67 -4.122 -3.354 14.689 1.00 0.00 H new ATOM 0 HA GLU A 67 -6.383 -2.631 13.330 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -3.535 -1.622 12.963 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -4.968 -0.780 12.408 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -4.456 -1.499 15.313 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -4.013 0.038 14.598 1.00 0.00 H new ATOM 1010 N ASP A 68 -4.344 -4.261 11.423 1.00 0.00 N ATOM 1011 CA ASP A 68 -4.166 -4.854 10.103 1.00 0.00 C ATOM 1012 C ASP A 68 -4.185 -3.781 9.018 1.00 0.00 C ATOM 1013 O ASP A 68 -4.936 -3.877 8.047 1.00 0.00 O ATOM 1014 CB ASP A 68 -5.259 -5.888 9.833 1.00 0.00 C ATOM 1015 CG ASP A 68 -4.986 -7.212 10.521 1.00 0.00 C ATOM 1016 OD1 ASP A 68 -3.823 -7.664 10.496 1.00 0.00 O ATOM 1017 OD2 ASP A 68 -5.936 -7.796 11.084 1.00 0.00 O ATOM 0 H ASP A 68 -3.716 -4.628 12.138 1.00 0.00 H new ATOM 0 HA ASP A 68 -3.195 -5.349 10.083 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -6.218 -5.496 10.173 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -5.344 -6.051 8.759 1.00 0.00 H new ATOM 1022 N LYS A 69 -3.355 -2.758 9.191 1.00 0.00 N ATOM 1023 CA LYS A 69 -3.275 -1.666 8.227 1.00 0.00 C ATOM 1024 C LYS A 69 -1.912 -0.985 8.289 1.00 0.00 C ATOM 1025 O LYS A 69 -1.178 -1.131 9.266 1.00 0.00 O ATOM 1026 CB LYS A 69 -4.382 -0.643 8.493 1.00 0.00 C ATOM 1027 CG LYS A 69 -4.091 0.274 9.669 1.00 0.00 C ATOM 1028 CD LYS A 69 -5.114 1.394 9.768 1.00 0.00 C ATOM 1029 CE LYS A 69 -5.085 2.055 11.139 1.00 0.00 C ATOM 1030 NZ LYS A 69 -3.726 2.553 11.486 1.00 0.00 N ATOM 0 H LYS A 69 -2.728 -2.662 9.990 1.00 0.00 H new ATOM 0 HA LYS A 69 -3.407 -2.084 7.229 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -4.529 -0.038 7.598 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -5.317 -1.171 8.677 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -4.093 -0.305 10.593 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -3.093 0.699 9.562 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -4.914 2.140 8.999 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -6.110 0.996 9.575 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -5.791 2.885 11.157 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -5.414 1.340 11.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -3.808 3.433 12.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -3.228 1.837 12.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -3.191 2.738 10.614 1.00 0.00 H new ATOM 1044 N ILE A 70 -1.580 -0.241 7.240 1.00 0.00 N ATOM 1045 CA ILE A 70 -0.306 0.465 7.176 1.00 0.00 C ATOM 1046 C ILE A 70 -0.505 1.971 7.300 1.00 0.00 C ATOM 1047 O ILE A 70 -1.261 2.574 6.537 1.00 0.00 O ATOM 1048 CB ILE A 70 0.441 0.164 5.863 1.00 0.00 C ATOM 1049 CG1 ILE A 70 0.690 -1.341 5.727 1.00 0.00 C ATOM 1050 CG2 ILE A 70 1.753 0.930 5.812 1.00 0.00 C ATOM 1051 CD1 ILE A 70 1.108 -1.760 4.334 1.00 0.00 C ATOM 0 H ILE A 70 -2.176 -0.111 6.422 1.00 0.00 H new ATOM 0 HA ILE A 70 0.293 0.109 8.014 1.00 0.00 H new ATOM 0 HB ILE A 70 -0.178 0.489 5.027 1.00 0.00 H new ATOM 0 HG12 ILE A 70 1.464 -1.639 6.435 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -0.218 -1.878 6.002 1.00 0.00 H new ATOM 0 HG21 ILE A 70 2.269 0.706 4.878 1.00 0.00 H new ATOM 0 HG22 ILE A 70 1.552 2.000 5.869 1.00 0.00 H new ATOM 0 HG23 ILE A 70 2.380 0.634 6.653 1.00 0.00 H new ATOM 0 HD11 ILE A 70 1.267 -2.838 4.311 1.00 0.00 H new ATOM 0 HD12 ILE A 70 0.325 -1.493 3.624 1.00 0.00 H new ATOM 0 HD13 ILE A 70 2.033 -1.251 4.063 1.00 0.00 H new ATOM 1063 N THR A 71 0.179 2.576 8.266 1.00 0.00 N ATOM 1064 CA THR A 71 0.079 4.012 8.490 1.00 0.00 C ATOM 1065 C THR A 71 1.263 4.750 7.875 1.00 0.00 C ATOM 1066 O THR A 71 2.416 4.498 8.229 1.00 0.00 O ATOM 1067 CB THR A 71 0.007 4.344 9.993 1.00 0.00 C ATOM 1068 OG1 THR A 71 -0.914 3.462 10.645 1.00 0.00 O ATOM 1069 CG2 THR A 71 -0.425 5.786 10.209 1.00 0.00 C ATOM 0 H THR A 71 0.809 2.093 8.906 1.00 0.00 H new ATOM 0 HA THR A 71 -0.841 4.342 8.008 1.00 0.00 H new ATOM 0 HB THR A 71 1.001 4.212 10.420 1.00 0.00 H new ATOM 0 HG1 THR A 71 -0.953 3.678 11.600 1.00 0.00 H new ATOM 0 HG21 THR A 71 -0.469 5.997 11.278 1.00 0.00 H new ATOM 0 HG22 THR A 71 0.293 6.456 9.736 1.00 0.00 H new ATOM 0 HG23 THR A 71 -1.410 5.941 9.768 1.00 0.00 H new ATOM 1077 N LEU A 72 0.973 5.661 6.953 1.00 0.00 N ATOM 1078 CA LEU A 72 2.016 6.436 6.290 1.00 0.00 C ATOM 1079 C LEU A 72 2.003 7.885 6.764 1.00 0.00 C ATOM 1080 O LEU A 72 0.940 8.478 6.946 1.00 0.00 O ATOM 1081 CB LEU A 72 1.830 6.381 4.772 1.00 0.00 C ATOM 1082 CG LEU A 72 2.049 5.018 4.117 1.00 0.00 C ATOM 1083 CD1 LEU A 72 3.460 4.517 4.384 1.00 0.00 C ATOM 1084 CD2 LEU A 72 1.021 4.014 4.619 1.00 0.00 C ATOM 0 H LEU A 72 0.025 5.881 6.648 1.00 0.00 H new ATOM 0 HA LEU A 72 2.980 5.999 6.549 1.00 0.00 H new ATOM 0 HB2 LEU A 72 0.819 6.716 4.538 1.00 0.00 H new ATOM 0 HB3 LEU A 72 2.516 7.095 4.316 1.00 0.00 H new ATOM 0 HG LEU A 72 1.923 5.130 3.040 1.00 0.00 H new ATOM 0 HD11 LEU A 72 3.597 3.545 3.910 1.00 0.00 H new ATOM 0 HD12 LEU A 72 4.181 5.225 3.975 1.00 0.00 H new ATOM 0 HD13 LEU A 72 3.615 4.421 5.459 1.00 0.00 H new ATOM 0 HD21 LEU A 72 1.192 3.049 4.142 1.00 0.00 H new ATOM 0 HD22 LEU A 72 1.115 3.906 5.700 1.00 0.00 H new ATOM 0 HD23 LEU A 72 0.019 4.367 4.375 1.00 0.00 H new ATOM 1096 N GLU A 73 3.191 8.449 6.959 1.00 0.00 N ATOM 1097 CA GLU A 73 3.315 9.830 7.411 1.00 0.00 C ATOM 1098 C GLU A 73 4.340 10.587 6.573 1.00 0.00 C ATOM 1099 O GLU A 73 5.473 10.136 6.402 1.00 0.00 O ATOM 1100 CB GLU A 73 3.715 9.874 8.887 1.00 0.00 C ATOM 1101 CG GLU A 73 4.022 11.273 9.394 1.00 0.00 C ATOM 1102 CD GLU A 73 4.255 11.312 10.892 1.00 0.00 C ATOM 1103 OE1 GLU A 73 3.271 11.179 11.648 1.00 0.00 O ATOM 1104 OE2 GLU A 73 5.420 11.478 11.307 1.00 0.00 O ATOM 0 H GLU A 73 4.080 7.972 6.811 1.00 0.00 H new ATOM 0 HA GLU A 73 2.345 10.312 7.291 1.00 0.00 H new ATOM 0 HB2 GLU A 73 2.910 9.449 9.486 1.00 0.00 H new ATOM 0 HB3 GLU A 73 4.591 9.242 9.036 1.00 0.00 H new ATOM 0 HG2 GLU A 73 4.905 11.655 8.883 1.00 0.00 H new ATOM 0 HG3 GLU A 73 3.195 11.937 9.141 1.00 0.00 H new ATOM 1111 N GLY A 74 3.935 11.741 6.051 1.00 0.00 N ATOM 1112 CA GLY A 74 4.831 12.542 5.235 1.00 0.00 C ATOM 1113 C GLY A 74 4.085 13.452 4.280 1.00 0.00 C ATOM 1114 O GLY A 74 2.866 13.606 4.358 1.00 0.00 O ATOM 0 H GLY A 74 3.003 12.136 6.178 1.00 0.00 H new ATOM 0 HA2 GLY A 74 5.468 13.144 5.883 1.00 0.00 H new ATOM 0 HA3 GLY A 74 5.487 11.883 4.667 1.00 0.00 H new ATOM 1118 N PRO A 75 4.827 14.078 3.354 1.00 0.00 N ATOM 1119 CA PRO A 75 4.250 14.990 2.361 1.00 0.00 C ATOM 1120 C PRO A 75 3.398 14.259 1.329 1.00 0.00 C ATOM 1121 O PRO A 75 3.847 13.294 0.708 1.00 0.00 O ATOM 1122 CB PRO A 75 5.479 15.613 1.696 1.00 0.00 C ATOM 1123 CG PRO A 75 6.563 14.609 1.884 1.00 0.00 C ATOM 1124 CD PRO A 75 6.285 13.942 3.202 1.00 0.00 C ATOM 0 HA PRO A 75 3.580 15.719 2.817 1.00 0.00 H new ATOM 0 HB2 PRO A 75 5.300 15.809 0.639 1.00 0.00 H new ATOM 0 HB3 PRO A 75 5.738 16.566 2.157 1.00 0.00 H new ATOM 0 HG2 PRO A 75 6.567 13.882 1.072 1.00 0.00 H new ATOM 0 HG3 PRO A 75 7.542 15.088 1.888 1.00 0.00 H new ATOM 0 HD2 PRO A 75 6.592 12.896 3.196 1.00 0.00 H new ATOM 0 HD3 PRO A 75 6.821 14.427 4.018 1.00 0.00 H new ATOM 1132 N THR A 76 2.166 14.726 1.147 1.00 0.00 N ATOM 1133 CA THR A 76 1.251 14.116 0.191 1.00 0.00 C ATOM 1134 C THR A 76 1.974 13.743 -1.099 1.00 0.00 C ATOM 1135 O THR A 76 1.607 12.778 -1.768 1.00 0.00 O ATOM 1136 CB THR A 76 0.080 15.058 -0.145 1.00 0.00 C ATOM 1137 OG1 THR A 76 -0.809 14.424 -1.071 1.00 0.00 O ATOM 1138 CG2 THR A 76 0.589 16.365 -0.737 1.00 0.00 C ATOM 0 H THR A 76 1.780 15.525 1.650 1.00 0.00 H new ATOM 0 HA THR A 76 0.859 13.213 0.660 1.00 0.00 H new ATOM 0 HB THR A 76 -0.455 15.279 0.778 1.00 0.00 H new ATOM 0 HG1 THR A 76 -1.552 15.029 -1.278 1.00 0.00 H new ATOM 0 HG21 THR A 76 -0.256 17.014 -0.966 1.00 0.00 H new ATOM 0 HG22 THR A 76 1.242 16.860 -0.018 1.00 0.00 H new ATOM 0 HG23 THR A 76 1.146 16.158 -1.651 1.00 0.00 H new ATOM 1146 N GLU A 77 3.002 14.514 -1.442 1.00 0.00 N ATOM 1147 CA GLU A 77 3.775 14.262 -2.652 1.00 0.00 C ATOM 1148 C GLU A 77 4.406 12.873 -2.615 1.00 0.00 C ATOM 1149 O GLU A 77 4.223 12.072 -3.532 1.00 0.00 O ATOM 1150 CB GLU A 77 4.862 15.325 -2.819 1.00 0.00 C ATOM 1151 CG GLU A 77 5.687 15.157 -4.084 1.00 0.00 C ATOM 1152 CD GLU A 77 4.834 14.862 -5.303 1.00 0.00 C ATOM 1153 OE1 GLU A 77 3.918 15.661 -5.591 1.00 0.00 O ATOM 1154 OE2 GLU A 77 5.082 13.834 -5.966 1.00 0.00 O ATOM 0 H GLU A 77 3.318 15.318 -0.899 1.00 0.00 H new ATOM 0 HA GLU A 77 3.096 14.310 -3.504 1.00 0.00 H new ATOM 0 HB2 GLU A 77 4.397 16.311 -2.827 1.00 0.00 H new ATOM 0 HB3 GLU A 77 5.526 15.293 -1.955 1.00 0.00 H new ATOM 0 HG2 GLU A 77 6.264 16.065 -4.260 1.00 0.00 H new ATOM 0 HG3 GLU A 77 6.403 14.347 -3.942 1.00 0.00 H new ATOM 1161 N ASP A 78 5.150 12.597 -1.550 1.00 0.00 N ATOM 1162 CA ASP A 78 5.809 11.305 -1.392 1.00 0.00 C ATOM 1163 C ASP A 78 4.827 10.251 -0.890 1.00 0.00 C ATOM 1164 O ASP A 78 4.782 9.134 -1.405 1.00 0.00 O ATOM 1165 CB ASP A 78 6.986 11.425 -0.425 1.00 0.00 C ATOM 1166 CG ASP A 78 8.078 12.336 -0.950 1.00 0.00 C ATOM 1167 OD1 ASP A 78 8.849 11.895 -1.827 1.00 0.00 O ATOM 1168 OD2 ASP A 78 8.160 13.492 -0.484 1.00 0.00 O ATOM 0 H ASP A 78 5.312 13.250 -0.783 1.00 0.00 H new ATOM 0 HA ASP A 78 6.181 10.993 -2.368 1.00 0.00 H new ATOM 0 HB2 ASP A 78 6.629 11.806 0.532 1.00 0.00 H new ATOM 0 HB3 ASP A 78 7.402 10.435 -0.239 1.00 0.00 H new ATOM 1173 N VAL A 79 4.041 10.615 0.119 1.00 0.00 N ATOM 1174 CA VAL A 79 3.059 9.701 0.691 1.00 0.00 C ATOM 1175 C VAL A 79 2.217 9.048 -0.399 1.00 0.00 C ATOM 1176 O VAL A 79 1.946 7.849 -0.353 1.00 0.00 O ATOM 1177 CB VAL A 79 2.127 10.427 1.680 1.00 0.00 C ATOM 1178 CG1 VAL A 79 1.106 9.459 2.258 1.00 0.00 C ATOM 1179 CG2 VAL A 79 2.935 11.085 2.788 1.00 0.00 C ATOM 0 H VAL A 79 4.065 11.536 0.557 1.00 0.00 H new ATOM 0 HA VAL A 79 3.615 8.931 1.226 1.00 0.00 H new ATOM 0 HB VAL A 79 1.590 11.207 1.141 1.00 0.00 H new ATOM 0 HG11 VAL A 79 0.456 9.989 2.954 1.00 0.00 H new ATOM 0 HG12 VAL A 79 0.507 9.038 1.451 1.00 0.00 H new ATOM 0 HG13 VAL A 79 1.623 8.656 2.783 1.00 0.00 H new ATOM 0 HG21 VAL A 79 2.261 11.593 3.477 1.00 0.00 H new ATOM 0 HG22 VAL A 79 3.500 10.325 3.327 1.00 0.00 H new ATOM 0 HG23 VAL A 79 3.624 11.810 2.354 1.00 0.00 H new ATOM 1189 N SER A 80 1.803 9.846 -1.379 1.00 0.00 N ATOM 1190 CA SER A 80 0.988 9.346 -2.479 1.00 0.00 C ATOM 1191 C SER A 80 1.747 8.297 -3.285 1.00 0.00 C ATOM 1192 O SER A 80 1.166 7.321 -3.760 1.00 0.00 O ATOM 1193 CB SER A 80 0.564 10.499 -3.392 1.00 0.00 C ATOM 1194 OG SER A 80 -0.173 10.023 -4.504 1.00 0.00 O ATOM 0 H SER A 80 2.019 10.841 -1.433 1.00 0.00 H new ATOM 0 HA SER A 80 0.098 8.880 -2.056 1.00 0.00 H new ATOM 0 HB2 SER A 80 -0.040 11.210 -2.829 1.00 0.00 H new ATOM 0 HB3 SER A 80 1.447 11.036 -3.739 1.00 0.00 H new ATOM 0 HG SER A 80 -0.434 10.778 -5.071 1.00 0.00 H new ATOM 1200 N VAL A 81 3.052 8.505 -3.435 1.00 0.00 N ATOM 1201 CA VAL A 81 3.893 7.578 -4.183 1.00 0.00 C ATOM 1202 C VAL A 81 4.142 6.301 -3.389 1.00 0.00 C ATOM 1203 O VAL A 81 3.900 5.198 -3.877 1.00 0.00 O ATOM 1204 CB VAL A 81 5.246 8.216 -4.547 1.00 0.00 C ATOM 1205 CG1 VAL A 81 6.128 7.218 -5.282 1.00 0.00 C ATOM 1206 CG2 VAL A 81 5.036 9.471 -5.381 1.00 0.00 C ATOM 0 H VAL A 81 3.549 9.307 -3.048 1.00 0.00 H new ATOM 0 HA VAL A 81 3.358 7.334 -5.100 1.00 0.00 H new ATOM 0 HB VAL A 81 5.753 8.501 -3.625 1.00 0.00 H new ATOM 0 HG11 VAL A 81 7.080 7.688 -5.531 1.00 0.00 H new ATOM 0 HG12 VAL A 81 6.306 6.352 -4.645 1.00 0.00 H new ATOM 0 HG13 VAL A 81 5.631 6.898 -6.198 1.00 0.00 H new ATOM 0 HG21 VAL A 81 6.003 9.909 -5.629 1.00 0.00 H new ATOM 0 HG22 VAL A 81 4.508 9.214 -6.299 1.00 0.00 H new ATOM 0 HG23 VAL A 81 4.447 10.191 -4.813 1.00 0.00 H new ATOM 1216 N ALA A 82 4.629 6.458 -2.162 1.00 0.00 N ATOM 1217 CA ALA A 82 4.910 5.318 -1.300 1.00 0.00 C ATOM 1218 C ALA A 82 3.666 4.458 -1.105 1.00 0.00 C ATOM 1219 O ALA A 82 3.685 3.255 -1.364 1.00 0.00 O ATOM 1220 CB ALA A 82 5.442 5.792 0.044 1.00 0.00 C ATOM 0 H ALA A 82 4.837 7.365 -1.743 1.00 0.00 H new ATOM 0 HA ALA A 82 5.671 4.706 -1.784 1.00 0.00 H new ATOM 0 HB1 ALA A 82 5.648 4.930 0.678 1.00 0.00 H new ATOM 0 HB2 ALA A 82 6.361 6.359 -0.108 1.00 0.00 H new ATOM 0 HB3 ALA A 82 4.699 6.428 0.526 1.00 0.00 H new ATOM 1226 N GLN A 83 2.586 5.083 -0.646 1.00 0.00 N ATOM 1227 CA GLN A 83 1.333 4.373 -0.416 1.00 0.00 C ATOM 1228 C GLN A 83 0.877 3.650 -1.678 1.00 0.00 C ATOM 1229 O GLN A 83 0.444 2.499 -1.623 1.00 0.00 O ATOM 1230 CB GLN A 83 0.248 5.347 0.050 1.00 0.00 C ATOM 1231 CG GLN A 83 -0.446 6.073 -1.090 1.00 0.00 C ATOM 1232 CD GLN A 83 -1.651 6.870 -0.626 1.00 0.00 C ATOM 1233 OE1 GLN A 83 -1.512 7.973 -0.097 1.00 0.00 O ATOM 1234 NE2 GLN A 83 -2.840 6.314 -0.823 1.00 0.00 N ATOM 0 H GLN A 83 2.554 6.079 -0.426 1.00 0.00 H new ATOM 0 HA GLN A 83 1.503 3.631 0.364 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -0.496 4.799 0.628 1.00 0.00 H new ATOM 0 HB3 GLN A 83 0.694 6.082 0.720 1.00 0.00 H new ATOM 0 HG2 GLN A 83 0.264 6.743 -1.575 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -0.762 5.347 -1.839 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -2.907 5.397 -1.266 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -3.686 6.803 -0.532 1.00 0.00 H new ATOM 1243 N GLU A 84 0.975 4.334 -2.814 1.00 0.00 N ATOM 1244 CA GLU A 84 0.569 3.757 -4.091 1.00 0.00 C ATOM 1245 C GLU A 84 1.429 2.544 -4.435 1.00 0.00 C ATOM 1246 O GLU A 84 0.914 1.503 -4.844 1.00 0.00 O ATOM 1247 CB GLU A 84 0.673 4.802 -5.204 1.00 0.00 C ATOM 1248 CG GLU A 84 0.236 4.285 -6.565 1.00 0.00 C ATOM 1249 CD GLU A 84 0.396 5.322 -7.660 1.00 0.00 C ATOM 1250 OE1 GLU A 84 1.542 5.747 -7.913 1.00 0.00 O ATOM 1251 OE2 GLU A 84 -0.626 5.707 -8.265 1.00 0.00 O ATOM 0 H GLU A 84 1.332 5.288 -2.876 1.00 0.00 H new ATOM 0 HA GLU A 84 -0.468 3.434 -4.003 1.00 0.00 H new ATOM 0 HB2 GLU A 84 0.062 5.665 -4.939 1.00 0.00 H new ATOM 0 HB3 GLU A 84 1.704 5.149 -5.270 1.00 0.00 H new ATOM 0 HG2 GLU A 84 0.820 3.401 -6.819 1.00 0.00 H new ATOM 0 HG3 GLU A 84 -0.807 3.974 -6.514 1.00 0.00 H new ATOM 1258 N GLN A 85 2.739 2.687 -4.268 1.00 0.00 N ATOM 1259 CA GLN A 85 3.670 1.603 -4.563 1.00 0.00 C ATOM 1260 C GLN A 85 3.323 0.355 -3.758 1.00 0.00 C ATOM 1261 O GLN A 85 3.401 -0.765 -4.267 1.00 0.00 O ATOM 1262 CB GLN A 85 5.105 2.037 -4.259 1.00 0.00 C ATOM 1263 CG GLN A 85 5.754 2.822 -5.389 1.00 0.00 C ATOM 1264 CD GLN A 85 7.268 2.787 -5.327 1.00 0.00 C ATOM 1265 OE1 GLN A 85 7.883 3.957 -5.205 1.00 0.00 O flip ATOM 1266 NE2 GLN A 85 7.879 1.720 -5.389 1.00 0.00 N flip ATOM 0 H GLN A 85 3.181 3.542 -3.930 1.00 0.00 H new ATOM 0 HA GLN A 85 3.587 1.365 -5.623 1.00 0.00 H new ATOM 0 HB2 GLN A 85 5.108 2.647 -3.355 1.00 0.00 H new ATOM 0 HB3 GLN A 85 5.707 1.153 -4.049 1.00 0.00 H new ATOM 0 HG2 GLN A 85 5.424 2.416 -6.345 1.00 0.00 H new ATOM 0 HG3 GLN A 85 5.416 3.857 -5.348 1.00 0.00 H new ATOM 0 HE21 GLN A 85 7.366 0.843 -5.483 1.00 0.00 H new ATOM 0 HE22 GLN A 85 8.898 1.713 -5.347 1.00 0.00 H new ATOM 1275 N ILE A 86 2.942 0.554 -2.502 1.00 0.00 N ATOM 1276 CA ILE A 86 2.582 -0.557 -1.627 1.00 0.00 C ATOM 1277 C ILE A 86 1.247 -1.167 -2.035 1.00 0.00 C ATOM 1278 O ILE A 86 1.070 -2.384 -1.990 1.00 0.00 O ATOM 1279 CB ILE A 86 2.503 -0.111 -0.155 1.00 0.00 C ATOM 1280 CG1 ILE A 86 3.814 0.553 0.270 1.00 0.00 C ATOM 1281 CG2 ILE A 86 2.190 -1.299 0.741 1.00 0.00 C ATOM 1282 CD1 ILE A 86 3.696 1.358 1.546 1.00 0.00 C ATOM 0 H ILE A 86 2.874 1.474 -2.066 1.00 0.00 H new ATOM 0 HA ILE A 86 3.367 -1.307 -1.729 1.00 0.00 H new ATOM 0 HB ILE A 86 1.699 0.618 -0.053 1.00 0.00 H new ATOM 0 HG12 ILE A 86 4.575 -0.216 0.404 1.00 0.00 H new ATOM 0 HG13 ILE A 86 4.158 1.206 -0.532 1.00 0.00 H new ATOM 0 HG21 ILE A 86 2.137 -0.968 1.778 1.00 0.00 H new ATOM 0 HG22 ILE A 86 1.233 -1.733 0.449 1.00 0.00 H new ATOM 0 HG23 ILE A 86 2.975 -2.049 0.639 1.00 0.00 H new ATOM 0 HD11 ILE A 86 4.662 1.800 1.788 1.00 0.00 H new ATOM 0 HD12 ILE A 86 2.959 2.149 1.410 1.00 0.00 H new ATOM 0 HD13 ILE A 86 3.382 0.705 2.360 1.00 0.00 H new ATOM 1294 N GLU A 87 0.309 -0.314 -2.435 1.00 0.00 N ATOM 1295 CA GLU A 87 -1.012 -0.770 -2.851 1.00 0.00 C ATOM 1296 C GLU A 87 -0.910 -1.711 -4.049 1.00 0.00 C ATOM 1297 O GLU A 87 -1.811 -2.508 -4.304 1.00 0.00 O ATOM 1298 CB GLU A 87 -1.902 0.424 -3.202 1.00 0.00 C ATOM 1299 CG GLU A 87 -2.568 1.061 -1.995 1.00 0.00 C ATOM 1300 CD GLU A 87 -3.892 1.719 -2.339 1.00 0.00 C ATOM 1301 OE1 GLU A 87 -3.872 2.784 -2.991 1.00 0.00 O ATOM 1302 OE2 GLU A 87 -4.944 1.169 -1.956 1.00 0.00 O ATOM 0 H GLU A 87 0.440 0.697 -2.480 1.00 0.00 H new ATOM 0 HA GLU A 87 -1.459 -1.314 -2.019 1.00 0.00 H new ATOM 0 HB2 GLU A 87 -1.302 1.176 -3.714 1.00 0.00 H new ATOM 0 HB3 GLU A 87 -2.672 0.099 -3.902 1.00 0.00 H new ATOM 0 HG2 GLU A 87 -2.732 0.301 -1.231 1.00 0.00 H new ATOM 0 HG3 GLU A 87 -1.897 1.805 -1.565 1.00 0.00 H new ATOM 1309 N GLY A 88 0.197 -1.611 -4.779 1.00 0.00 N ATOM 1310 CA GLY A 88 0.398 -2.459 -5.940 1.00 0.00 C ATOM 1311 C GLY A 88 1.000 -3.803 -5.581 1.00 0.00 C ATOM 1312 O GLY A 88 0.510 -4.845 -6.014 1.00 0.00 O ATOM 0 H GLY A 88 0.957 -0.959 -4.587 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -0.557 -2.615 -6.442 1.00 0.00 H new ATOM 0 HA3 GLY A 88 1.051 -1.950 -6.649 1.00 0.00 H new ATOM 1316 N MET A 89 2.066 -3.779 -4.788 1.00 0.00 N ATOM 1317 CA MET A 89 2.736 -5.006 -4.371 1.00 0.00 C ATOM 1318 C MET A 89 1.837 -5.832 -3.457 1.00 0.00 C ATOM 1319 O MET A 89 1.950 -7.056 -3.401 1.00 0.00 O ATOM 1320 CB MET A 89 4.047 -4.678 -3.655 1.00 0.00 C ATOM 1321 CG MET A 89 3.879 -3.719 -2.488 1.00 0.00 C ATOM 1322 SD MET A 89 3.586 -4.569 -0.925 1.00 0.00 S ATOM 1323 CE MET A 89 5.085 -4.165 -0.033 1.00 0.00 C ATOM 0 H MET A 89 2.485 -2.924 -4.421 1.00 0.00 H new ATOM 0 HA MET A 89 2.955 -5.593 -5.263 1.00 0.00 H new ATOM 0 HB2 MET A 89 4.495 -5.603 -3.293 1.00 0.00 H new ATOM 0 HB3 MET A 89 4.745 -4.246 -4.372 1.00 0.00 H new ATOM 0 HG2 MET A 89 4.773 -3.102 -2.399 1.00 0.00 H new ATOM 0 HG3 MET A 89 3.046 -3.046 -2.693 1.00 0.00 H new ATOM 0 HE1 MET A 89 5.603 -5.084 0.243 1.00 0.00 H new ATOM 0 HE2 MET A 89 5.733 -3.560 -0.666 1.00 0.00 H new ATOM 0 HE3 MET A 89 4.833 -3.606 0.868 1.00 0.00 H new ATOM 1333 N VAL A 90 0.944 -5.155 -2.741 1.00 0.00 N ATOM 1334 CA VAL A 90 0.025 -5.827 -1.830 1.00 0.00 C ATOM 1335 C VAL A 90 -1.058 -6.578 -2.598 1.00 0.00 C ATOM 1336 O VAL A 90 -1.227 -7.786 -2.433 1.00 0.00 O ATOM 1337 CB VAL A 90 -0.642 -4.827 -0.868 1.00 0.00 C ATOM 1338 CG1 VAL A 90 -1.881 -5.442 -0.233 1.00 0.00 C ATOM 1339 CG2 VAL A 90 0.344 -4.375 0.197 1.00 0.00 C ATOM 0 H VAL A 90 0.838 -4.141 -2.775 1.00 0.00 H new ATOM 0 HA VAL A 90 0.615 -6.538 -1.251 1.00 0.00 H new ATOM 0 HB VAL A 90 -0.952 -3.952 -1.439 1.00 0.00 H new ATOM 0 HG11 VAL A 90 -2.339 -4.721 0.444 1.00 0.00 H new ATOM 0 HG12 VAL A 90 -2.594 -5.712 -1.012 1.00 0.00 H new ATOM 0 HG13 VAL A 90 -1.599 -6.335 0.325 1.00 0.00 H new ATOM 0 HG21 VAL A 90 -0.144 -3.668 0.868 1.00 0.00 H new ATOM 0 HG22 VAL A 90 0.686 -5.239 0.766 1.00 0.00 H new ATOM 0 HG23 VAL A 90 1.198 -3.893 -0.279 1.00 0.00 H new ATOM 1349 N LYS A 91 -1.789 -5.854 -3.438 1.00 0.00 N ATOM 1350 CA LYS A 91 -2.856 -6.450 -4.233 1.00 0.00 C ATOM 1351 C LYS A 91 -2.335 -7.634 -5.042 1.00 0.00 C ATOM 1352 O LYS A 91 -2.951 -8.700 -5.067 1.00 0.00 O ATOM 1353 CB LYS A 91 -3.464 -5.406 -5.173 1.00 0.00 C ATOM 1354 CG LYS A 91 -4.924 -5.666 -5.507 1.00 0.00 C ATOM 1355 CD LYS A 91 -5.333 -4.970 -6.794 1.00 0.00 C ATOM 1356 CE LYS A 91 -4.836 -5.725 -8.018 1.00 0.00 C ATOM 1357 NZ LYS A 91 -4.681 -4.828 -9.196 1.00 0.00 N ATOM 0 H LYS A 91 -1.662 -4.853 -3.586 1.00 0.00 H new ATOM 0 HA LYS A 91 -3.626 -6.809 -3.550 1.00 0.00 H new ATOM 0 HB2 LYS A 91 -3.374 -4.421 -4.715 1.00 0.00 H new ATOM 0 HB3 LYS A 91 -2.887 -5.382 -6.097 1.00 0.00 H new ATOM 0 HG2 LYS A 91 -5.091 -6.739 -5.603 1.00 0.00 H new ATOM 0 HG3 LYS A 91 -5.553 -5.318 -4.688 1.00 0.00 H new ATOM 0 HD2 LYS A 91 -6.419 -4.885 -6.834 1.00 0.00 H new ATOM 0 HD3 LYS A 91 -4.933 -3.956 -6.803 1.00 0.00 H new ATOM 0 HE2 LYS A 91 -3.879 -6.195 -7.791 1.00 0.00 H new ATOM 0 HE3 LYS A 91 -5.535 -6.525 -8.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 -4.341 -5.379 -10.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 -5.599 -4.398 -9.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 -3.995 -4.079 -8.974 1.00 0.00 H new ATOM 1371 N ASP A 92 -1.198 -7.441 -5.699 1.00 0.00 N ATOM 1372 CA ASP A 92 -0.592 -8.494 -6.507 1.00 0.00 C ATOM 1373 C ASP A 92 -0.222 -9.696 -5.644 1.00 0.00 C ATOM 1374 O ASP A 92 -0.433 -10.844 -6.036 1.00 0.00 O ATOM 1375 CB ASP A 92 0.650 -7.964 -7.227 1.00 0.00 C ATOM 1376 CG ASP A 92 0.990 -8.770 -8.465 1.00 0.00 C ATOM 1377 OD1 ASP A 92 0.256 -8.652 -9.468 1.00 0.00 O ATOM 1378 OD2 ASP A 92 1.988 -9.521 -8.429 1.00 0.00 O ATOM 0 H ASP A 92 -0.676 -6.565 -5.689 1.00 0.00 H new ATOM 0 HA ASP A 92 -1.323 -8.814 -7.250 1.00 0.00 H new ATOM 0 HB2 ASP A 92 0.487 -6.923 -7.508 1.00 0.00 H new ATOM 0 HB3 ASP A 92 1.498 -7.980 -6.542 1.00 0.00 H new ATOM 1383 N LEU A 93 0.334 -9.424 -4.468 1.00 0.00 N ATOM 1384 CA LEU A 93 0.735 -10.483 -3.548 1.00 0.00 C ATOM 1385 C LEU A 93 -0.458 -11.352 -3.165 1.00 0.00 C ATOM 1386 O LEU A 93 -0.356 -12.578 -3.118 1.00 0.00 O ATOM 1387 CB LEU A 93 1.367 -9.882 -2.292 1.00 0.00 C ATOM 1388 CG LEU A 93 2.842 -9.493 -2.404 1.00 0.00 C ATOM 1389 CD1 LEU A 93 3.210 -8.482 -1.327 1.00 0.00 C ATOM 1390 CD2 LEU A 93 3.728 -10.726 -2.304 1.00 0.00 C ATOM 0 H LEU A 93 0.517 -8.479 -4.129 1.00 0.00 H new ATOM 0 HA LEU A 93 1.470 -11.110 -4.053 1.00 0.00 H new ATOM 0 HB2 LEU A 93 0.798 -8.995 -2.012 1.00 0.00 H new ATOM 0 HB3 LEU A 93 1.262 -10.599 -1.478 1.00 0.00 H new ATOM 0 HG LEU A 93 3.004 -9.032 -3.378 1.00 0.00 H new ATOM 0 HD11 LEU A 93 4.263 -8.217 -1.422 1.00 0.00 H new ATOM 0 HD12 LEU A 93 2.598 -7.587 -1.444 1.00 0.00 H new ATOM 0 HD13 LEU A 93 3.033 -8.917 -0.344 1.00 0.00 H new ATOM 0 HD21 LEU A 93 4.774 -10.430 -2.386 1.00 0.00 H new ATOM 0 HD22 LEU A 93 3.563 -11.215 -1.344 1.00 0.00 H new ATOM 0 HD23 LEU A 93 3.482 -11.417 -3.110 1.00 0.00 H new ATOM 1402 N ILE A 94 -1.589 -10.709 -2.893 1.00 0.00 N ATOM 1403 CA ILE A 94 -2.802 -11.424 -2.517 1.00 0.00 C ATOM 1404 C ILE A 94 -3.428 -12.116 -3.722 1.00 0.00 C ATOM 1405 O ILE A 94 -3.925 -13.237 -3.618 1.00 0.00 O ATOM 1406 CB ILE A 94 -3.841 -10.478 -1.885 1.00 0.00 C ATOM 1407 CG1 ILE A 94 -3.293 -9.877 -0.589 1.00 0.00 C ATOM 1408 CG2 ILE A 94 -5.143 -11.220 -1.624 1.00 0.00 C ATOM 1409 CD1 ILE A 94 -4.146 -8.756 -0.035 1.00 0.00 C ATOM 0 H ILE A 94 -1.690 -9.695 -2.926 1.00 0.00 H new ATOM 0 HA ILE A 94 -2.511 -12.174 -1.781 1.00 0.00 H new ATOM 0 HB ILE A 94 -4.043 -9.665 -2.582 1.00 0.00 H new ATOM 0 HG12 ILE A 94 -3.210 -10.664 0.160 1.00 0.00 H new ATOM 0 HG13 ILE A 94 -2.286 -9.501 -0.770 1.00 0.00 H new ATOM 0 HG21 ILE A 94 -5.867 -10.538 -1.177 1.00 0.00 H new ATOM 0 HG22 ILE A 94 -5.538 -11.604 -2.565 1.00 0.00 H new ATOM 0 HG23 ILE A 94 -4.958 -12.050 -0.943 1.00 0.00 H new ATOM 0 HD11 ILE A 94 -3.698 -8.378 0.884 1.00 0.00 H new ATOM 0 HD12 ILE A 94 -4.209 -7.951 -0.767 1.00 0.00 H new ATOM 0 HD13 ILE A 94 -5.147 -9.131 0.178 1.00 0.00 H new ATOM 1421 N ASN A 95 -3.399 -11.440 -4.866 1.00 0.00 N ATOM 1422 CA ASN A 95 -3.964 -11.991 -6.094 1.00 0.00 C ATOM 1423 C ASN A 95 -3.260 -13.288 -6.482 1.00 0.00 C ATOM 1424 O ASN A 95 -3.823 -14.124 -7.189 1.00 0.00 O ATOM 1425 CB ASN A 95 -3.849 -10.975 -7.233 1.00 0.00 C ATOM 1426 CG ASN A 95 -5.026 -10.021 -7.276 1.00 0.00 C ATOM 1427 OD1 ASN A 95 -4.767 -8.748 -6.998 1.00 0.00 O flip ATOM 1428 ND2 ASN A 95 -6.156 -10.422 -7.555 1.00 0.00 N flip ATOM 0 H ASN A 95 -2.991 -10.511 -4.969 1.00 0.00 H new ATOM 0 HA ASN A 95 -5.017 -12.209 -5.915 1.00 0.00 H new ATOM 0 HB2 ASN A 95 -2.927 -10.405 -7.117 1.00 0.00 H new ATOM 0 HB3 ASN A 95 -3.779 -11.505 -8.183 1.00 0.00 H new ATOM 0 HD21 ASN A 95 -6.310 -11.409 -7.762 1.00 0.00 H new ATOM 0 HD22 ASN A 95 -6.938 -9.767 -7.579 1.00 0.00 H new