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 -145:sc= -0.465 (180deg=-0.877) USER MOD Set 1.2: A 85 GLN : amide:sc= -0.156 K(o=-0.62,f=-1.6) USER MOD Single : A 27 THR OG1 : rot 35:sc= 0.0189 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 -127:sc= 0.618 USER MOD Single : A 38 HIS : no HD1:sc= -3.9! C(o=-3.9!,f=-2.6!) USER MOD Single : A 48 ASN : amide:sc=-0.00556 X(o=-0.0056,f=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot -77:sc= 1.25 USER MOD Single : A 54 GLN : amide:sc= -0.635 K(o=-0.63,f=-2.4!) USER MOD Single : A 55 GLN : amide:sc= -0.427 K(o=-0.43,f=-2.3!) 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=-0.12) USER MOD Single : A 64 THR OG1 : rot -68:sc= 1.02 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 THR OG1 : rot 180:sc=-0.00218 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 X(o=0,f=0) USER MOD Single : A 89 MET CE :methyl 174:sc= -1.44 (180deg=-1.84) USER MOD Single : A 91 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0238) USER MOD Single : A 95 ASN : amide:sc= -0.888 K(o=-0.89,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 357 N THR A 27 0.872 15.369 6.038 1.00 0.00 N ATOM 358 CA THR A 27 -0.224 14.508 5.609 1.00 0.00 C ATOM 359 C THR A 27 0.009 13.066 6.045 1.00 0.00 C ATOM 360 O THR A 27 1.050 12.478 5.750 1.00 0.00 O ATOM 361 CB THR A 27 -0.404 14.548 4.080 1.00 0.00 C ATOM 362 OG1 THR A 27 -0.792 15.863 3.667 1.00 0.00 O ATOM 363 CG2 THR A 27 -1.452 13.540 3.633 1.00 0.00 C ATOM 0 HA THR A 27 -1.129 14.887 6.083 1.00 0.00 H new ATOM 0 HB THR A 27 0.548 14.289 3.616 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.357 16.528 4.240 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.562 13.586 2.550 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.139 12.537 3.924 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.406 13.774 4.105 1.00 0.00 H new ATOM 371 N VAL A 28 -0.967 12.500 6.748 1.00 0.00 N ATOM 372 CA VAL A 28 -0.869 11.124 7.222 1.00 0.00 C ATOM 373 C VAL A 28 -2.056 10.293 6.747 1.00 0.00 C ATOM 374 O VAL A 28 -3.186 10.495 7.191 1.00 0.00 O ATOM 375 CB VAL A 28 -0.797 11.064 8.759 1.00 0.00 C ATOM 376 CG1 VAL A 28 -0.663 9.625 9.233 1.00 0.00 C ATOM 377 CG2 VAL A 28 0.357 11.913 9.272 1.00 0.00 C ATOM 0 H VAL A 28 -1.834 12.973 7.002 1.00 0.00 H new ATOM 0 HA VAL A 28 0.050 10.711 6.806 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.724 11.469 9.164 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.614 9.604 10.322 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -1.526 9.050 8.898 1.00 0.00 H new ATOM 0 HG13 VAL A 28 0.247 9.189 8.820 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.393 11.859 10.360 1.00 0.00 H new ATOM 0 HG22 VAL A 28 1.294 11.540 8.859 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.211 12.949 8.965 1.00 0.00 H new ATOM 387 N SER A 29 -1.791 9.357 5.841 1.00 0.00 N ATOM 388 CA SER A 29 -2.838 8.497 5.302 1.00 0.00 C ATOM 389 C SER A 29 -2.535 7.029 5.588 1.00 0.00 C ATOM 390 O SER A 29 -1.385 6.654 5.813 1.00 0.00 O ATOM 391 CB SER A 29 -2.983 8.716 3.795 1.00 0.00 C ATOM 392 OG SER A 29 -4.309 8.458 3.367 1.00 0.00 O ATOM 0 H SER A 29 -0.860 9.175 5.465 1.00 0.00 H new ATOM 0 HA SER A 29 -3.776 8.759 5.791 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.710 9.741 3.546 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.292 8.063 3.261 1.00 0.00 H new ATOM 0 HG SER A 29 -4.376 8.607 2.401 1.00 0.00 H new ATOM 398 N SER A 30 -3.576 6.203 5.575 1.00 0.00 N ATOM 399 CA SER A 30 -3.423 4.776 5.836 1.00 0.00 C ATOM 400 C SER A 30 -3.768 3.958 4.595 1.00 0.00 C ATOM 401 O SER A 30 -4.528 4.402 3.735 1.00 0.00 O ATOM 402 CB SER A 30 -4.315 4.353 7.005 1.00 0.00 C ATOM 403 OG SER A 30 -5.686 4.486 6.675 1.00 0.00 O ATOM 0 H SER A 30 -4.534 6.497 5.387 1.00 0.00 H new ATOM 0 HA SER A 30 -2.381 4.587 6.096 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.101 3.318 7.274 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.087 4.963 7.879 1.00 0.00 H new ATOM 0 HG SER A 30 -6.235 4.208 7.438 1.00 0.00 H new ATOM 409 N VAL A 31 -3.201 2.758 4.511 1.00 0.00 N ATOM 410 CA VAL A 31 -3.449 1.875 3.377 1.00 0.00 C ATOM 411 C VAL A 31 -3.925 0.504 3.842 1.00 0.00 C ATOM 412 O VAL A 31 -3.216 -0.199 4.561 1.00 0.00 O ATOM 413 CB VAL A 31 -2.183 1.702 2.515 1.00 0.00 C ATOM 414 CG1 VAL A 31 -2.420 0.673 1.420 1.00 0.00 C ATOM 415 CG2 VAL A 31 -1.758 3.036 1.921 1.00 0.00 C ATOM 0 H VAL A 31 -2.568 2.376 5.213 1.00 0.00 H new ATOM 0 HA VAL A 31 -4.229 2.342 2.776 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.376 1.340 3.152 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.516 0.564 0.821 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.675 -0.286 1.871 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.240 1.003 0.782 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.863 2.896 1.315 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.561 3.429 1.297 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.546 3.741 2.725 1.00 0.00 H new ATOM 425 N ALA A 32 -5.130 0.129 3.425 1.00 0.00 N ATOM 426 CA ALA A 32 -5.700 -1.159 3.796 1.00 0.00 C ATOM 427 C ALA A 32 -4.807 -2.307 3.339 1.00 0.00 C ATOM 428 O ALA A 32 -4.736 -2.617 2.150 1.00 0.00 O ATOM 429 CB ALA A 32 -7.096 -1.308 3.208 1.00 0.00 C ATOM 0 H ALA A 32 -5.730 0.700 2.830 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.769 -1.198 4.883 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.510 -2.275 3.493 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.737 -0.513 3.588 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -7.042 -1.243 2.121 1.00 0.00 H new ATOM 435 N ALA A 33 -4.126 -2.936 4.291 1.00 0.00 N ATOM 436 CA ALA A 33 -3.237 -4.051 3.987 1.00 0.00 C ATOM 437 C ALA A 33 -3.355 -5.149 5.038 1.00 0.00 C ATOM 438 O ALA A 33 -3.520 -4.888 6.229 1.00 0.00 O ATOM 439 CB ALA A 33 -1.799 -3.567 3.885 1.00 0.00 C ATOM 0 H ALA A 33 -4.173 -2.692 5.280 1.00 0.00 H new ATOM 0 HA ALA A 33 -3.536 -4.470 3.026 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.147 -4.410 3.658 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -1.721 -2.823 3.092 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.497 -3.120 4.832 1.00 0.00 H new ATOM 445 N PRO A 34 -3.269 -6.411 4.588 1.00 0.00 N ATOM 446 CA PRO A 34 -3.363 -7.575 5.475 1.00 0.00 C ATOM 447 C PRO A 34 -2.146 -7.711 6.383 1.00 0.00 C ATOM 448 O PRO A 34 -1.157 -6.997 6.224 1.00 0.00 O ATOM 449 CB PRO A 34 -3.440 -8.755 4.503 1.00 0.00 C ATOM 450 CG PRO A 34 -2.774 -8.269 3.263 1.00 0.00 C ATOM 451 CD PRO A 34 -3.073 -6.797 3.181 1.00 0.00 C ATOM 0 HA PRO A 34 -4.215 -7.505 6.151 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -2.935 -9.633 4.906 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.474 -9.042 4.310 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.699 -8.447 3.302 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -3.153 -8.793 2.386 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.252 -6.245 2.723 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -3.962 -6.600 2.582 1.00 0.00 H new ATOM 459 N SER A 35 -2.227 -8.634 7.337 1.00 0.00 N ATOM 460 CA SER A 35 -1.132 -8.861 8.274 1.00 0.00 C ATOM 461 C SER A 35 -0.580 -10.277 8.130 1.00 0.00 C ATOM 462 O SER A 35 0.544 -10.561 8.546 1.00 0.00 O ATOM 463 CB SER A 35 -1.605 -8.630 9.710 1.00 0.00 C ATOM 464 OG SER A 35 -2.665 -9.510 10.045 1.00 0.00 O ATOM 0 H SER A 35 -3.038 -9.236 7.481 1.00 0.00 H new ATOM 0 HA SER A 35 -0.336 -8.153 8.043 1.00 0.00 H new ATOM 0 HB2 SER A 35 -0.773 -8.779 10.399 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.935 -7.598 9.826 1.00 0.00 H new ATOM 0 HG SER A 35 -3.424 -8.993 10.386 1.00 0.00 H new ATOM 470 N TRP A 36 -1.377 -11.159 7.538 1.00 0.00 N ATOM 471 CA TRP A 36 -0.969 -12.545 7.339 1.00 0.00 C ATOM 472 C TRP A 36 0.252 -12.627 6.430 1.00 0.00 C ATOM 473 O TRP A 36 0.923 -13.659 6.366 1.00 0.00 O ATOM 474 CB TRP A 36 -2.120 -13.356 6.743 1.00 0.00 C ATOM 475 CG TRP A 36 -2.679 -12.760 5.486 1.00 0.00 C ATOM 476 CD1 TRP A 36 -3.669 -11.824 5.394 1.00 0.00 C ATOM 477 CD2 TRP A 36 -2.281 -13.060 4.144 1.00 0.00 C ATOM 478 NE1 TRP A 36 -3.911 -11.524 4.074 1.00 0.00 N ATOM 479 CE2 TRP A 36 -3.072 -12.269 3.288 1.00 0.00 C ATOM 480 CE3 TRP A 36 -1.333 -13.919 3.582 1.00 0.00 C ATOM 481 CZ2 TRP A 36 -2.943 -12.313 1.903 1.00 0.00 C ATOM 482 CZ3 TRP A 36 -1.206 -13.962 2.207 1.00 0.00 C ATOM 483 CH2 TRP A 36 -2.007 -13.164 1.380 1.00 0.00 C ATOM 0 H TRP A 36 -2.309 -10.939 7.187 1.00 0.00 H new ATOM 0 HA TRP A 36 -0.704 -12.963 8.310 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -1.772 -14.367 6.533 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -2.917 -13.440 7.482 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -4.186 -11.384 6.234 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -4.603 -10.855 3.735 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -0.711 -14.538 4.211 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -3.559 -11.698 1.264 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -0.476 -14.622 1.762 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -1.884 -13.221 0.309 1.00 0.00 H new ATOM 494 N LEU A 37 0.537 -11.536 5.727 1.00 0.00 N ATOM 495 CA LEU A 37 1.678 -11.485 4.820 1.00 0.00 C ATOM 496 C LEU A 37 2.713 -10.474 5.305 1.00 0.00 C ATOM 497 O LEU A 37 3.457 -9.902 4.507 1.00 0.00 O ATOM 498 CB LEU A 37 1.217 -11.124 3.408 1.00 0.00 C ATOM 499 CG LEU A 37 0.216 -9.973 3.302 1.00 0.00 C ATOM 500 CD1 LEU A 37 0.928 -8.634 3.423 1.00 0.00 C ATOM 501 CD2 LEU A 37 -0.553 -10.053 1.991 1.00 0.00 C ATOM 0 H LEU A 37 -0.007 -10.674 5.768 1.00 0.00 H new ATOM 0 HA LEU A 37 2.141 -12.471 4.802 1.00 0.00 H new ATOM 0 HB2 LEU A 37 2.095 -10.871 2.814 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.771 -12.010 2.956 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.496 -10.059 4.123 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.200 -7.826 3.345 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.433 -8.576 4.387 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.662 -8.539 2.623 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -1.261 -9.226 1.933 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.145 -9.993 1.156 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.095 -10.998 1.944 1.00 0.00 H new ATOM 513 N HIS A 38 2.755 -10.260 6.616 1.00 0.00 N ATOM 514 CA HIS A 38 3.701 -9.319 7.206 1.00 0.00 C ATOM 515 C HIS A 38 5.139 -9.751 6.932 1.00 0.00 C ATOM 516 O HIS A 38 6.056 -8.929 6.941 1.00 0.00 O ATOM 517 CB HIS A 38 3.468 -9.208 8.713 1.00 0.00 C ATOM 518 CG HIS A 38 2.464 -8.162 9.089 1.00 0.00 C ATOM 519 ND1 HIS A 38 2.004 -7.989 10.377 1.00 0.00 N ATOM 520 CD2 HIS A 38 1.834 -7.230 8.336 1.00 0.00 C ATOM 521 CE1 HIS A 38 1.131 -6.997 10.401 1.00 0.00 C ATOM 522 NE2 HIS A 38 1.009 -6.520 9.175 1.00 0.00 N ATOM 0 H HIS A 38 2.146 -10.725 7.289 1.00 0.00 H new ATOM 0 HA HIS A 38 3.540 -8.343 6.748 1.00 0.00 H new ATOM 0 HB2 HIS A 38 3.134 -10.174 9.093 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.415 -8.983 9.203 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.957 -7.074 7.274 1.00 0.00 H new ATOM 0 HE1 HIS A 38 0.607 -6.638 11.274 1.00 0.00 H new ATOM 0 HE2 HIS A 38 0.401 -5.750 8.896 1.00 0.00 H new ATOM 530 N ARG A 39 5.328 -11.043 6.689 1.00 0.00 N ATOM 531 CA ARG A 39 6.654 -11.583 6.414 1.00 0.00 C ATOM 532 C ARG A 39 7.023 -11.396 4.946 1.00 0.00 C ATOM 533 O ARG A 39 8.201 -11.326 4.596 1.00 0.00 O ATOM 534 CB ARG A 39 6.709 -13.068 6.781 1.00 0.00 C ATOM 535 CG ARG A 39 7.785 -13.840 6.034 1.00 0.00 C ATOM 536 CD ARG A 39 9.179 -13.432 6.485 1.00 0.00 C ATOM 537 NE ARG A 39 9.521 -14.003 7.784 1.00 0.00 N ATOM 538 CZ ARG A 39 10.738 -13.944 8.315 1.00 0.00 C ATOM 539 NH1 ARG A 39 11.722 -13.342 7.662 1.00 0.00 N ATOM 540 NH2 ARG A 39 10.972 -14.487 9.503 1.00 0.00 N ATOM 0 H ARG A 39 4.580 -11.736 6.677 1.00 0.00 H new ATOM 0 HA ARG A 39 7.375 -11.038 7.024 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.884 -13.163 7.853 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.739 -13.521 6.575 1.00 0.00 H new ATOM 0 HG2 ARG A 39 7.647 -14.909 6.197 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.682 -13.665 4.963 1.00 0.00 H new ATOM 0 HD2 ARG A 39 9.909 -13.755 5.743 1.00 0.00 H new ATOM 0 HD3 ARG A 39 9.239 -12.345 6.539 1.00 0.00 H new ATOM 0 HE ARG A 39 8.786 -14.473 8.313 1.00 0.00 H new ATOM 0 HH11 ARG A 39 11.546 -12.922 6.749 1.00 0.00 H new ATOM 0 HH12 ARG A 39 12.655 -13.299 8.072 1.00 0.00 H new ATOM 0 HH21 ARG A 39 10.218 -14.950 10.010 1.00 0.00 H new ATOM 0 HH22 ARG A 39 11.906 -14.441 9.910 1.00 0.00 H new ATOM 554 N PHE A 40 6.009 -11.318 4.092 1.00 0.00 N ATOM 555 CA PHE A 40 6.226 -11.141 2.660 1.00 0.00 C ATOM 556 C PHE A 40 6.325 -9.660 2.304 1.00 0.00 C ATOM 557 O PHE A 40 7.161 -9.263 1.491 1.00 0.00 O ATOM 558 CB PHE A 40 5.093 -11.793 1.867 1.00 0.00 C ATOM 559 CG PHE A 40 5.254 -13.277 1.700 1.00 0.00 C ATOM 560 CD1 PHE A 40 5.972 -13.795 0.633 1.00 0.00 C ATOM 561 CD2 PHE A 40 4.689 -14.156 2.610 1.00 0.00 C ATOM 562 CE1 PHE A 40 6.122 -15.160 0.477 1.00 0.00 C ATOM 563 CE2 PHE A 40 4.835 -15.522 2.460 1.00 0.00 C ATOM 564 CZ PHE A 40 5.553 -16.025 1.392 1.00 0.00 C ATOM 0 H PHE A 40 5.028 -11.374 4.366 1.00 0.00 H new ATOM 0 HA PHE A 40 7.168 -11.623 2.398 1.00 0.00 H new ATOM 0 HB2 PHE A 40 4.147 -11.593 2.369 1.00 0.00 H new ATOM 0 HB3 PHE A 40 5.036 -11.329 0.882 1.00 0.00 H new ATOM 0 HD1 PHE A 40 6.420 -13.124 -0.085 1.00 0.00 H new ATOM 0 HD2 PHE A 40 4.127 -13.769 3.447 1.00 0.00 H new ATOM 0 HE1 PHE A 40 6.683 -15.550 -0.359 1.00 0.00 H new ATOM 0 HE2 PHE A 40 4.388 -16.195 3.177 1.00 0.00 H new ATOM 0 HZ PHE A 40 5.669 -17.092 1.273 1.00 0.00 H new ATOM 574 N ILE A 41 5.467 -8.852 2.917 1.00 0.00 N ATOM 575 CA ILE A 41 5.459 -7.417 2.666 1.00 0.00 C ATOM 576 C ILE A 41 6.771 -6.774 3.103 1.00 0.00 C ATOM 577 O ILE A 41 7.202 -5.770 2.535 1.00 0.00 O ATOM 578 CB ILE A 41 4.293 -6.724 3.395 1.00 0.00 C ATOM 579 CG1 ILE A 41 3.904 -5.433 2.671 1.00 0.00 C ATOM 580 CG2 ILE A 41 4.667 -6.436 4.840 1.00 0.00 C ATOM 581 CD1 ILE A 41 2.514 -4.944 3.012 1.00 0.00 C ATOM 0 H ILE A 41 4.769 -9.167 3.591 1.00 0.00 H new ATOM 0 HA ILE A 41 5.334 -7.286 1.591 1.00 0.00 H new ATOM 0 HB ILE A 41 3.433 -7.393 3.390 1.00 0.00 H new ATOM 0 HG12 ILE A 41 4.625 -4.655 2.920 1.00 0.00 H new ATOM 0 HG13 ILE A 41 3.969 -5.596 1.595 1.00 0.00 H new ATOM 0 HG21 ILE A 41 3.832 -5.946 5.341 1.00 0.00 H new ATOM 0 HG22 ILE A 41 4.898 -7.372 5.350 1.00 0.00 H new ATOM 0 HG23 ILE A 41 5.540 -5.783 4.867 1.00 0.00 H new ATOM 0 HD11 ILE A 41 2.306 -4.026 2.463 1.00 0.00 H new ATOM 0 HD12 ILE A 41 1.783 -5.704 2.737 1.00 0.00 H new ATOM 0 HD13 ILE A 41 2.449 -4.749 4.082 1.00 0.00 H new ATOM 593 N ILE A 42 7.401 -7.359 4.116 1.00 0.00 N ATOM 594 CA ILE A 42 8.664 -6.845 4.629 1.00 0.00 C ATOM 595 C ILE A 42 9.847 -7.424 3.859 1.00 0.00 C ATOM 596 O ILE A 42 10.736 -6.694 3.422 1.00 0.00 O ATOM 597 CB ILE A 42 8.837 -7.162 6.126 1.00 0.00 C ATOM 598 CG1 ILE A 42 7.746 -6.468 6.945 1.00 0.00 C ATOM 599 CG2 ILE A 42 10.218 -6.738 6.602 1.00 0.00 C ATOM 600 CD1 ILE A 42 7.705 -6.909 8.391 1.00 0.00 C ATOM 0 H ILE A 42 7.057 -8.190 4.598 1.00 0.00 H new ATOM 0 HA ILE A 42 8.640 -5.763 4.496 1.00 0.00 H new ATOM 0 HB ILE A 42 8.742 -8.238 6.268 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.904 -5.390 6.906 1.00 0.00 H new ATOM 0 HG13 ILE A 42 6.777 -6.665 6.486 1.00 0.00 H new ATOM 0 HG21 ILE A 42 10.324 -6.969 7.662 1.00 0.00 H new ATOM 0 HG22 ILE A 42 10.979 -7.275 6.036 1.00 0.00 H new ATOM 0 HG23 ILE A 42 10.342 -5.666 6.450 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.909 -6.377 8.911 1.00 0.00 H new ATOM 0 HD12 ILE A 42 7.516 -7.981 8.439 1.00 0.00 H new ATOM 0 HD13 ILE A 42 8.660 -6.687 8.866 1.00 0.00 H new ATOM 612 N GLY A 43 9.850 -8.744 3.694 1.00 0.00 N ATOM 613 CA GLY A 43 10.925 -9.400 2.975 1.00 0.00 C ATOM 614 C GLY A 43 11.796 -10.247 3.881 1.00 0.00 C ATOM 615 O GLY A 43 11.918 -9.970 5.074 1.00 0.00 O ATOM 0 H GLY A 43 9.126 -9.370 4.046 1.00 0.00 H new ATOM 0 HA2 GLY A 43 10.503 -10.028 2.191 1.00 0.00 H new ATOM 0 HA3 GLY A 43 11.541 -8.647 2.483 1.00 0.00 H new ATOM 687 N ASN A 48 12.183 -4.957 0.643 1.00 0.00 N ATOM 688 CA ASN A 48 11.054 -4.176 0.153 1.00 0.00 C ATOM 689 C ASN A 48 10.957 -2.841 0.885 1.00 0.00 C ATOM 690 O ASN A 48 10.886 -1.781 0.261 1.00 0.00 O ATOM 691 CB ASN A 48 9.751 -4.960 0.325 1.00 0.00 C ATOM 692 CG ASN A 48 9.733 -6.238 -0.491 1.00 0.00 C ATOM 693 OD1 ASN A 48 9.564 -6.206 -1.710 1.00 0.00 O ATOM 694 ND2 ASN A 48 9.907 -7.370 0.179 1.00 0.00 N ATOM 0 HA ASN A 48 11.214 -3.978 -0.907 1.00 0.00 H new ATOM 0 HB2 ASN A 48 9.613 -5.203 1.379 1.00 0.00 H new ATOM 0 HB3 ASN A 48 8.911 -4.332 0.030 1.00 0.00 H new ATOM 0 HD21 ASN A 48 9.904 -8.262 -0.317 1.00 0.00 H new ATOM 0 HD22 ASN A 48 10.044 -7.349 1.190 1.00 0.00 H new ATOM 701 N LEU A 49 10.955 -2.899 2.212 1.00 0.00 N ATOM 702 CA LEU A 49 10.869 -1.694 3.031 1.00 0.00 C ATOM 703 C LEU A 49 12.117 -0.834 2.866 1.00 0.00 C ATOM 704 O LEU A 49 12.027 0.353 2.553 1.00 0.00 O ATOM 705 CB LEU A 49 10.682 -2.067 4.503 1.00 0.00 C ATOM 706 CG LEU A 49 9.254 -2.398 4.936 1.00 0.00 C ATOM 707 CD1 LEU A 49 9.245 -2.999 6.333 1.00 0.00 C ATOM 708 CD2 LEU A 49 8.378 -1.154 4.882 1.00 0.00 C ATOM 0 H LEU A 49 11.012 -3.767 2.744 1.00 0.00 H new ATOM 0 HA LEU A 49 10.007 -1.117 2.697 1.00 0.00 H new ATOM 0 HB2 LEU A 49 11.315 -2.927 4.722 1.00 0.00 H new ATOM 0 HB3 LEU A 49 11.043 -1.241 5.115 1.00 0.00 H new ATOM 0 HG LEU A 49 8.847 -3.135 4.244 1.00 0.00 H new ATOM 0 HD11 LEU A 49 8.220 -3.228 6.624 1.00 0.00 H new ATOM 0 HD12 LEU A 49 9.837 -3.914 6.339 1.00 0.00 H new ATOM 0 HD13 LEU A 49 9.672 -2.286 7.039 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.365 -1.409 5.194 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.783 -0.394 5.551 1.00 0.00 H new ATOM 0 HD23 LEU A 49 8.358 -0.767 3.863 1.00 0.00 H new ATOM 720 N ALA A 50 13.279 -1.440 3.078 1.00 0.00 N ATOM 721 CA ALA A 50 14.546 -0.729 2.950 1.00 0.00 C ATOM 722 C ALA A 50 14.612 0.043 1.637 1.00 0.00 C ATOM 723 O ALA A 50 14.985 1.216 1.612 1.00 0.00 O ATOM 724 CB ALA A 50 15.710 -1.704 3.050 1.00 0.00 C ATOM 0 H ALA A 50 13.371 -2.422 3.339 1.00 0.00 H new ATOM 0 HA ALA A 50 14.616 -0.011 3.767 1.00 0.00 H new ATOM 0 HB1 ALA A 50 16.650 -1.160 2.953 1.00 0.00 H new ATOM 0 HB2 ALA A 50 15.681 -2.208 4.016 1.00 0.00 H new ATOM 0 HB3 ALA A 50 15.635 -2.443 2.253 1.00 0.00 H new ATOM 730 N LYS A 51 14.245 -0.622 0.546 1.00 0.00 N ATOM 731 CA LYS A 51 14.261 0.002 -0.772 1.00 0.00 C ATOM 732 C LYS A 51 13.365 1.236 -0.801 1.00 0.00 C ATOM 733 O LYS A 51 13.832 2.349 -1.045 1.00 0.00 O ATOM 734 CB LYS A 51 13.806 -0.998 -1.838 1.00 0.00 C ATOM 735 CG LYS A 51 14.926 -1.879 -2.363 1.00 0.00 C ATOM 736 CD LYS A 51 15.859 -1.105 -3.280 1.00 0.00 C ATOM 737 CE LYS A 51 15.255 -0.919 -4.663 1.00 0.00 C ATOM 738 NZ LYS A 51 15.908 0.194 -5.407 1.00 0.00 N ATOM 0 H LYS A 51 13.933 -1.593 0.549 1.00 0.00 H new ATOM 0 HA LYS A 51 15.283 0.313 -0.987 1.00 0.00 H new ATOM 0 HB2 LYS A 51 13.023 -1.631 -1.420 1.00 0.00 H new ATOM 0 HB3 LYS A 51 13.364 -0.452 -2.671 1.00 0.00 H new ATOM 0 HG2 LYS A 51 15.492 -2.287 -1.526 1.00 0.00 H new ATOM 0 HG3 LYS A 51 14.502 -2.725 -2.904 1.00 0.00 H new ATOM 0 HD2 LYS A 51 16.075 -0.130 -2.842 1.00 0.00 H new ATOM 0 HD3 LYS A 51 16.808 -1.634 -3.365 1.00 0.00 H new ATOM 0 HE2 LYS A 51 15.356 -1.844 -5.231 1.00 0.00 H new ATOM 0 HE3 LYS A 51 14.188 -0.717 -4.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 15.469 0.289 -6.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 15.790 1.081 -4.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 16.922 -0.011 -5.519 1.00 0.00 H new ATOM 752 N ILE A 52 12.075 1.031 -0.549 1.00 0.00 N ATOM 753 CA ILE A 52 11.116 2.128 -0.544 1.00 0.00 C ATOM 754 C ILE A 52 11.599 3.279 0.332 1.00 0.00 C ATOM 755 O ILE A 52 11.756 4.407 -0.137 1.00 0.00 O ATOM 756 CB ILE A 52 9.734 1.664 -0.044 1.00 0.00 C ATOM 757 CG1 ILE A 52 9.155 0.608 -0.989 1.00 0.00 C ATOM 758 CG2 ILE A 52 8.789 2.850 0.077 1.00 0.00 C ATOM 759 CD1 ILE A 52 7.996 -0.162 -0.395 1.00 0.00 C ATOM 0 H ILE A 52 11.672 0.116 -0.346 1.00 0.00 H new ATOM 0 HA ILE A 52 11.026 2.472 -1.574 1.00 0.00 H new ATOM 0 HB ILE A 52 9.852 1.217 0.943 1.00 0.00 H new ATOM 0 HG12 ILE A 52 8.825 1.095 -1.907 1.00 0.00 H new ATOM 0 HG13 ILE A 52 9.943 -0.093 -1.265 1.00 0.00 H new ATOM 0 HG21 ILE A 52 7.817 2.506 0.431 1.00 0.00 H new ATOM 0 HG22 ILE A 52 9.199 3.571 0.784 1.00 0.00 H new ATOM 0 HG23 ILE A 52 8.673 3.324 -0.898 1.00 0.00 H new ATOM 0 HD11 ILE A 52 7.635 -0.893 -1.119 1.00 0.00 H new ATOM 0 HD12 ILE A 52 8.326 -0.677 0.507 1.00 0.00 H new ATOM 0 HD13 ILE A 52 7.191 0.528 -0.145 1.00 0.00 H new ATOM 771 N THR A 53 11.838 2.986 1.607 1.00 0.00 N ATOM 772 CA THR A 53 12.305 3.995 2.548 1.00 0.00 C ATOM 773 C THR A 53 13.565 4.684 2.035 1.00 0.00 C ATOM 774 O THR A 53 13.741 5.889 2.215 1.00 0.00 O ATOM 775 CB THR A 53 12.596 3.382 3.931 1.00 0.00 C ATOM 776 OG1 THR A 53 13.446 2.238 3.790 1.00 0.00 O ATOM 777 CG2 THR A 53 11.305 2.979 4.626 1.00 0.00 C ATOM 0 H THR A 53 11.715 2.057 2.011 1.00 0.00 H new ATOM 0 HA THR A 53 11.506 4.730 2.645 1.00 0.00 H new ATOM 0 HB THR A 53 13.098 4.134 4.540 1.00 0.00 H new ATOM 0 HG1 THR A 53 12.919 1.476 3.471 1.00 0.00 H new ATOM 0 HG21 THR A 53 11.535 2.549 5.601 1.00 0.00 H new ATOM 0 HG22 THR A 53 10.673 3.857 4.757 1.00 0.00 H new ATOM 0 HG23 THR A 53 10.780 2.242 4.019 1.00 0.00 H new ATOM 785 N GLN A 54 14.438 3.911 1.396 1.00 0.00 N ATOM 786 CA GLN A 54 15.682 4.450 0.857 1.00 0.00 C ATOM 787 C GLN A 54 15.403 5.560 -0.150 1.00 0.00 C ATOM 788 O GLN A 54 16.076 6.590 -0.153 1.00 0.00 O ATOM 789 CB GLN A 54 16.498 3.337 0.196 1.00 0.00 C ATOM 790 CG GLN A 54 17.826 3.813 -0.372 1.00 0.00 C ATOM 791 CD GLN A 54 18.711 4.456 0.676 1.00 0.00 C ATOM 792 OE1 GLN A 54 18.479 4.311 1.877 1.00 0.00 O ATOM 793 NE2 GLN A 54 19.736 5.172 0.228 1.00 0.00 N ATOM 0 H GLN A 54 14.307 2.912 1.239 1.00 0.00 H new ATOM 0 HA GLN A 54 16.256 4.871 1.683 1.00 0.00 H new ATOM 0 HB2 GLN A 54 16.686 2.551 0.928 1.00 0.00 H new ATOM 0 HB3 GLN A 54 15.908 2.892 -0.605 1.00 0.00 H new ATOM 0 HG2 GLN A 54 18.351 2.967 -0.816 1.00 0.00 H new ATOM 0 HG3 GLN A 54 17.639 4.528 -1.173 1.00 0.00 H new ATOM 0 HE21 GLN A 54 19.892 5.267 -0.776 1.00 0.00 H new ATOM 0 HE22 GLN A 54 20.367 5.627 0.887 1.00 0.00 H new ATOM 802 N GLN A 55 14.408 5.342 -1.004 1.00 0.00 N ATOM 803 CA GLN A 55 14.043 6.325 -2.018 1.00 0.00 C ATOM 804 C GLN A 55 13.153 7.413 -1.424 1.00 0.00 C ATOM 805 O GLN A 55 13.188 8.562 -1.861 1.00 0.00 O ATOM 806 CB GLN A 55 13.326 5.643 -3.184 1.00 0.00 C ATOM 807 CG GLN A 55 12.800 6.617 -4.228 1.00 0.00 C ATOM 808 CD GLN A 55 13.911 7.310 -4.990 1.00 0.00 C ATOM 809 OE1 GLN A 55 14.749 7.994 -4.402 1.00 0.00 O ATOM 810 NE2 GLN A 55 13.923 7.140 -6.307 1.00 0.00 N ATOM 0 H GLN A 55 13.841 4.494 -1.014 1.00 0.00 H new ATOM 0 HA GLN A 55 14.958 6.789 -2.385 1.00 0.00 H new ATOM 0 HB2 GLN A 55 14.012 4.945 -3.663 1.00 0.00 H new ATOM 0 HB3 GLN A 55 12.494 5.056 -2.795 1.00 0.00 H new ATOM 0 HG2 GLN A 55 12.162 6.081 -4.931 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.177 7.366 -3.739 1.00 0.00 H new ATOM 0 HE21 GLN A 55 13.209 6.565 -6.753 1.00 0.00 H new ATOM 0 HE22 GLN A 55 14.646 7.585 -6.872 1.00 0.00 H new ATOM 819 N MET A 56 12.356 7.041 -0.428 1.00 0.00 N ATOM 820 CA MET A 56 11.458 7.986 0.225 1.00 0.00 C ATOM 821 C MET A 56 11.622 7.933 1.741 1.00 0.00 C ATOM 822 O MET A 56 10.822 7.327 2.455 1.00 0.00 O ATOM 823 CB MET A 56 10.006 7.687 -0.154 1.00 0.00 C ATOM 824 CG MET A 56 9.750 7.720 -1.651 1.00 0.00 C ATOM 825 SD MET A 56 10.145 6.157 -2.458 1.00 0.00 S ATOM 826 CE MET A 56 8.507 5.571 -2.882 1.00 0.00 C ATOM 0 H MET A 56 12.314 6.092 -0.056 1.00 0.00 H new ATOM 0 HA MET A 56 11.716 8.989 -0.115 1.00 0.00 H new ATOM 0 HB2 MET A 56 9.733 6.704 0.231 1.00 0.00 H new ATOM 0 HB3 MET A 56 9.355 8.413 0.334 1.00 0.00 H new ATOM 0 HG2 MET A 56 8.703 7.963 -1.831 1.00 0.00 H new ATOM 0 HG3 MET A 56 10.344 8.516 -2.100 1.00 0.00 H new ATOM 0 HE1 MET A 56 8.475 4.485 -2.794 1.00 0.00 H new ATOM 0 HE2 MET A 56 7.776 6.011 -2.204 1.00 0.00 H new ATOM 0 HE3 MET A 56 8.271 5.859 -3.906 1.00 0.00 H new ATOM 836 N PRO A 57 12.682 8.582 2.245 1.00 0.00 N ATOM 837 CA PRO A 57 12.975 8.623 3.681 1.00 0.00 C ATOM 838 C PRO A 57 11.968 9.467 4.454 1.00 0.00 C ATOM 839 O PRO A 57 11.610 9.144 5.587 1.00 0.00 O ATOM 840 CB PRO A 57 14.365 9.260 3.741 1.00 0.00 C ATOM 841 CG PRO A 57 14.466 10.070 2.494 1.00 0.00 C ATOM 842 CD PRO A 57 13.676 9.324 1.453 1.00 0.00 C ATOM 0 HA PRO A 57 12.925 7.634 4.136 1.00 0.00 H new ATOM 0 HB2 PRO A 57 14.477 9.884 4.628 1.00 0.00 H new ATOM 0 HB3 PRO A 57 15.146 8.501 3.784 1.00 0.00 H new ATOM 0 HG2 PRO A 57 14.064 11.072 2.645 1.00 0.00 H new ATOM 0 HG3 PRO A 57 15.505 10.186 2.187 1.00 0.00 H new ATOM 0 HD2 PRO A 57 13.200 10.004 0.746 1.00 0.00 H new ATOM 0 HD3 PRO A 57 14.309 8.653 0.873 1.00 0.00 H new ATOM 850 N LYS A 58 11.512 10.551 3.834 1.00 0.00 N ATOM 851 CA LYS A 58 10.543 11.441 4.463 1.00 0.00 C ATOM 852 C LYS A 58 9.283 10.681 4.860 1.00 0.00 C ATOM 853 O LYS A 58 8.641 11.002 5.861 1.00 0.00 O ATOM 854 CB LYS A 58 10.183 12.587 3.515 1.00 0.00 C ATOM 855 CG LYS A 58 11.103 13.790 3.639 1.00 0.00 C ATOM 856 CD LYS A 58 10.378 15.083 3.301 1.00 0.00 C ATOM 857 CE LYS A 58 9.731 15.696 4.533 1.00 0.00 C ATOM 858 NZ LYS A 58 9.060 16.988 4.221 1.00 0.00 N ATOM 0 H LYS A 58 11.798 10.834 2.897 1.00 0.00 H new ATOM 0 HA LYS A 58 10.997 11.852 5.365 1.00 0.00 H new ATOM 0 HB2 LYS A 58 10.213 12.221 2.489 1.00 0.00 H new ATOM 0 HB3 LYS A 58 9.158 12.902 3.712 1.00 0.00 H new ATOM 0 HG2 LYS A 58 11.495 13.846 4.654 1.00 0.00 H new ATOM 0 HG3 LYS A 58 11.957 13.666 2.974 1.00 0.00 H new ATOM 0 HD2 LYS A 58 11.081 15.793 2.866 1.00 0.00 H new ATOM 0 HD3 LYS A 58 9.615 14.888 2.547 1.00 0.00 H new ATOM 0 HE2 LYS A 58 9.002 14.998 4.946 1.00 0.00 H new ATOM 0 HE3 LYS A 58 10.489 15.856 5.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 8.631 17.374 5.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 9.760 17.662 3.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 8.319 16.831 3.508 1.00 0.00 H new ATOM 872 N VAL A 59 8.932 9.671 4.070 1.00 0.00 N ATOM 873 CA VAL A 59 7.749 8.862 4.341 1.00 0.00 C ATOM 874 C VAL A 59 8.042 7.792 5.386 1.00 0.00 C ATOM 875 O VAL A 59 9.060 7.102 5.315 1.00 0.00 O ATOM 876 CB VAL A 59 7.227 8.185 3.059 1.00 0.00 C ATOM 877 CG1 VAL A 59 6.059 7.264 3.381 1.00 0.00 C ATOM 878 CG2 VAL A 59 6.825 9.231 2.031 1.00 0.00 C ATOM 0 H VAL A 59 9.450 9.393 3.237 1.00 0.00 H new ATOM 0 HA VAL A 59 6.984 9.538 4.723 1.00 0.00 H new ATOM 0 HB VAL A 59 8.029 7.581 2.634 1.00 0.00 H new ATOM 0 HG11 VAL A 59 5.703 6.794 2.464 1.00 0.00 H new ATOM 0 HG12 VAL A 59 6.385 6.494 4.080 1.00 0.00 H new ATOM 0 HG13 VAL A 59 5.252 7.843 3.829 1.00 0.00 H new ATOM 0 HG21 VAL A 59 6.459 8.736 1.132 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.038 9.863 2.443 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.690 9.846 1.780 1.00 0.00 H new ATOM 888 N HIS A 60 7.143 7.657 6.356 1.00 0.00 N ATOM 889 CA HIS A 60 7.305 6.669 7.415 1.00 0.00 C ATOM 890 C HIS A 60 6.301 5.531 7.254 1.00 0.00 C ATOM 891 O HIS A 60 5.090 5.747 7.301 1.00 0.00 O ATOM 892 CB HIS A 60 7.132 7.326 8.785 1.00 0.00 C ATOM 893 CG HIS A 60 7.649 6.494 9.919 1.00 0.00 C ATOM 894 ND1 HIS A 60 8.939 6.010 9.969 1.00 0.00 N ATOM 895 CD2 HIS A 60 7.042 6.062 11.049 1.00 0.00 C ATOM 896 CE1 HIS A 60 9.103 5.315 11.080 1.00 0.00 C ATOM 897 NE2 HIS A 60 7.967 5.332 11.753 1.00 0.00 N ATOM 0 H HIS A 60 6.295 8.220 6.430 1.00 0.00 H new ATOM 0 HA HIS A 60 8.311 6.256 7.342 1.00 0.00 H new ATOM 0 HB2 HIS A 60 7.647 8.286 8.786 1.00 0.00 H new ATOM 0 HB3 HIS A 60 6.074 7.532 8.949 1.00 0.00 H new ATOM 0 HD2 HIS A 60 6.021 6.256 11.342 1.00 0.00 H new ATOM 0 HE1 HIS A 60 10.011 4.818 11.386 1.00 0.00 H new ATOM 0 HE2 HIS A 60 7.803 4.876 12.651 1.00 0.00 H new ATOM 905 N ILE A 61 6.814 4.319 7.064 1.00 0.00 N ATOM 906 CA ILE A 61 5.963 3.148 6.897 1.00 0.00 C ATOM 907 C ILE A 61 5.736 2.438 8.227 1.00 0.00 C ATOM 908 O ILE A 61 6.678 1.943 8.845 1.00 0.00 O ATOM 909 CB ILE A 61 6.569 2.150 5.892 1.00 0.00 C ATOM 910 CG1 ILE A 61 6.751 2.816 4.527 1.00 0.00 C ATOM 911 CG2 ILE A 61 5.688 0.916 5.774 1.00 0.00 C ATOM 912 CD1 ILE A 61 7.536 1.975 3.545 1.00 0.00 C ATOM 0 H ILE A 61 7.814 4.123 7.022 1.00 0.00 H new ATOM 0 HA ILE A 61 5.008 3.505 6.511 1.00 0.00 H new ATOM 0 HB ILE A 61 7.548 1.838 6.256 1.00 0.00 H new ATOM 0 HG12 ILE A 61 5.770 3.033 4.104 1.00 0.00 H new ATOM 0 HG13 ILE A 61 7.259 3.771 4.662 1.00 0.00 H new ATOM 0 HG21 ILE A 61 6.130 0.221 5.060 1.00 0.00 H new ATOM 0 HG22 ILE A 61 5.606 0.433 6.748 1.00 0.00 H new ATOM 0 HG23 ILE A 61 4.696 1.209 5.429 1.00 0.00 H new ATOM 0 HD11 ILE A 61 7.626 2.509 2.599 1.00 0.00 H new ATOM 0 HD12 ILE A 61 8.530 1.779 3.947 1.00 0.00 H new ATOM 0 HD13 ILE A 61 7.018 1.030 3.380 1.00 0.00 H new ATOM 924 N GLU A 62 4.481 2.391 8.660 1.00 0.00 N ATOM 925 CA GLU A 62 4.131 1.740 9.917 1.00 0.00 C ATOM 926 C GLU A 62 3.288 0.492 9.668 1.00 0.00 C ATOM 927 O GLU A 62 2.507 0.437 8.717 1.00 0.00 O ATOM 928 CB GLU A 62 3.371 2.710 10.825 1.00 0.00 C ATOM 929 CG GLU A 62 3.143 2.176 12.230 1.00 0.00 C ATOM 930 CD GLU A 62 4.378 2.284 13.102 1.00 0.00 C ATOM 931 OE1 GLU A 62 5.220 3.165 12.833 1.00 0.00 O ATOM 932 OE2 GLU A 62 4.502 1.486 14.054 1.00 0.00 O ATOM 0 H GLU A 62 3.690 2.796 8.160 1.00 0.00 H new ATOM 0 HA GLU A 62 5.055 1.440 10.411 1.00 0.00 H new ATOM 0 HB2 GLU A 62 3.925 3.647 10.887 1.00 0.00 H new ATOM 0 HB3 GLU A 62 2.407 2.939 10.371 1.00 0.00 H new ATOM 0 HG2 GLU A 62 2.325 2.726 12.695 1.00 0.00 H new ATOM 0 HG3 GLU A 62 2.834 1.132 12.172 1.00 0.00 H new ATOM 939 N PHE A 63 3.452 -0.507 10.528 1.00 0.00 N ATOM 940 CA PHE A 63 2.709 -1.755 10.401 1.00 0.00 C ATOM 941 C PHE A 63 1.979 -2.088 11.698 1.00 0.00 C ATOM 942 O PHE A 63 2.542 -1.979 12.789 1.00 0.00 O ATOM 943 CB PHE A 63 3.653 -2.900 10.026 1.00 0.00 C ATOM 944 CG PHE A 63 3.810 -3.086 8.544 1.00 0.00 C ATOM 945 CD1 PHE A 63 2.757 -3.554 7.775 1.00 0.00 C ATOM 946 CD2 PHE A 63 5.012 -2.792 7.919 1.00 0.00 C ATOM 947 CE1 PHE A 63 2.900 -3.727 6.411 1.00 0.00 C ATOM 948 CE2 PHE A 63 5.160 -2.963 6.556 1.00 0.00 C ATOM 949 CZ PHE A 63 4.102 -3.429 5.801 1.00 0.00 C ATOM 0 H PHE A 63 4.093 -0.477 11.321 1.00 0.00 H new ATOM 0 HA PHE A 63 1.969 -1.629 9.610 1.00 0.00 H new ATOM 0 HB2 PHE A 63 4.632 -2.712 10.466 1.00 0.00 H new ATOM 0 HB3 PHE A 63 3.280 -3.826 10.463 1.00 0.00 H new ATOM 0 HD1 PHE A 63 1.814 -3.786 8.247 1.00 0.00 H new ATOM 0 HD2 PHE A 63 5.842 -2.425 8.504 1.00 0.00 H new ATOM 0 HE1 PHE A 63 2.072 -4.095 5.823 1.00 0.00 H new ATOM 0 HE2 PHE A 63 6.102 -2.732 6.082 1.00 0.00 H new ATOM 0 HZ PHE A 63 4.215 -3.560 4.735 1.00 0.00 H new ATOM 959 N THR A 64 0.718 -2.494 11.575 1.00 0.00 N ATOM 960 CA THR A 64 -0.090 -2.840 12.736 1.00 0.00 C ATOM 961 C THR A 64 -0.488 -4.311 12.710 1.00 0.00 C ATOM 962 O THR A 64 -0.694 -4.889 11.643 1.00 0.00 O ATOM 963 CB THR A 64 -1.364 -1.977 12.811 1.00 0.00 C ATOM 964 OG1 THR A 64 -2.062 -2.024 11.562 1.00 0.00 O ATOM 965 CG2 THR A 64 -1.022 -0.535 13.152 1.00 0.00 C ATOM 0 H THR A 64 0.235 -2.591 10.682 1.00 0.00 H new ATOM 0 HA THR A 64 0.523 -2.648 13.616 1.00 0.00 H new ATOM 0 HB THR A 64 -2.002 -2.378 13.599 1.00 0.00 H new ATOM 0 HG1 THR A 64 -1.532 -1.569 10.874 1.00 0.00 H new ATOM 0 HG21 THR A 64 -1.938 0.055 13.199 1.00 0.00 H new ATOM 0 HG22 THR A 64 -0.517 -0.499 14.117 1.00 0.00 H new ATOM 0 HG23 THR A 64 -0.366 -0.125 12.384 1.00 0.00 H new ATOM 973 N GLU A 65 -0.595 -4.912 13.891 1.00 0.00 N ATOM 974 CA GLU A 65 -0.968 -6.317 14.002 1.00 0.00 C ATOM 975 C GLU A 65 -2.484 -6.474 14.071 1.00 0.00 C ATOM 976 O GLU A 65 -3.056 -7.370 13.452 1.00 0.00 O ATOM 977 CB GLU A 65 -0.323 -6.943 15.241 1.00 0.00 C ATOM 978 CG GLU A 65 -0.470 -8.453 15.305 1.00 0.00 C ATOM 979 CD GLU A 65 -0.178 -9.126 13.978 1.00 0.00 C ATOM 980 OE1 GLU A 65 0.704 -8.633 13.243 1.00 0.00 O ATOM 981 OE2 GLU A 65 -0.831 -10.146 13.674 1.00 0.00 O ATOM 0 H GLU A 65 -0.429 -4.448 14.784 1.00 0.00 H new ATOM 0 HA GLU A 65 -0.607 -6.833 13.113 1.00 0.00 H new ATOM 0 HB2 GLU A 65 0.737 -6.688 15.257 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -0.769 -6.505 16.134 1.00 0.00 H new ATOM 0 HG2 GLU A 65 0.205 -8.848 16.064 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -1.484 -8.702 15.619 1.00 0.00 H new ATOM 988 N GLY A 66 -3.132 -5.593 14.828 1.00 0.00 N ATOM 989 CA GLY A 66 -4.575 -5.650 14.965 1.00 0.00 C ATOM 990 C GLY A 66 -5.289 -4.792 13.940 1.00 0.00 C ATOM 991 O GLY A 66 -6.133 -5.282 13.192 1.00 0.00 O ATOM 0 H GLY A 66 -2.682 -4.840 15.349 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -4.906 -6.684 14.863 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -4.855 -5.323 15.966 1.00 0.00 H new ATOM 995 N GLU A 67 -4.950 -3.507 13.906 1.00 0.00 N ATOM 996 CA GLU A 67 -5.567 -2.579 12.966 1.00 0.00 C ATOM 997 C GLU A 67 -5.507 -3.126 11.543 1.00 0.00 C ATOM 998 O GLU A 67 -6.274 -2.711 10.673 1.00 0.00 O ATOM 999 CB GLU A 67 -4.874 -1.217 13.030 1.00 0.00 C ATOM 1000 CG GLU A 67 -4.982 -0.542 14.388 1.00 0.00 C ATOM 1001 CD GLU A 67 -6.420 -0.371 14.841 1.00 0.00 C ATOM 1002 OE1 GLU A 67 -7.321 -0.394 13.978 1.00 0.00 O ATOM 1003 OE2 GLU A 67 -6.642 -0.214 16.060 1.00 0.00 O ATOM 0 H GLU A 67 -4.252 -3.085 14.518 1.00 0.00 H new ATOM 0 HA GLU A 67 -6.613 -2.460 13.247 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -3.821 -1.342 12.779 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -5.307 -0.563 12.273 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -4.440 -1.132 15.127 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -4.500 0.435 14.344 1.00 0.00 H new ATOM 1010 N ASP A 68 -4.589 -4.058 11.312 1.00 0.00 N ATOM 1011 CA ASP A 68 -4.427 -4.663 9.995 1.00 0.00 C ATOM 1012 C ASP A 68 -4.398 -3.594 8.907 1.00 0.00 C ATOM 1013 O ASP A 68 -5.137 -3.671 7.925 1.00 0.00 O ATOM 1014 CB ASP A 68 -5.560 -5.654 9.722 1.00 0.00 C ATOM 1015 CG ASP A 68 -5.509 -6.858 10.642 1.00 0.00 C ATOM 1016 OD1 ASP A 68 -4.395 -7.359 10.902 1.00 0.00 O ATOM 1017 OD2 ASP A 68 -6.582 -7.302 11.101 1.00 0.00 O ATOM 0 H ASP A 68 -3.945 -4.411 12.020 1.00 0.00 H new ATOM 0 HA ASP A 68 -3.477 -5.197 9.982 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -6.518 -5.148 9.842 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -5.504 -5.989 8.686 1.00 0.00 H new ATOM 1022 N LYS A 69 -3.538 -2.597 9.087 1.00 0.00 N ATOM 1023 CA LYS A 69 -3.410 -1.512 8.121 1.00 0.00 C ATOM 1024 C LYS A 69 -2.025 -0.878 8.196 1.00 0.00 C ATOM 1025 O LYS A 69 -1.272 -1.120 9.140 1.00 0.00 O ATOM 1026 CB LYS A 69 -4.483 -0.451 8.371 1.00 0.00 C ATOM 1027 CG LYS A 69 -4.227 0.394 9.607 1.00 0.00 C ATOM 1028 CD LYS A 69 -5.164 1.588 9.671 1.00 0.00 C ATOM 1029 CE LYS A 69 -4.579 2.713 10.512 1.00 0.00 C ATOM 1030 NZ LYS A 69 -4.951 2.582 11.948 1.00 0.00 N ATOM 0 H LYS A 69 -2.919 -2.518 9.894 1.00 0.00 H new ATOM 0 HA LYS A 69 -3.546 -1.929 7.123 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -4.545 0.203 7.501 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -5.451 -0.942 8.471 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -4.355 -0.218 10.500 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -3.194 0.741 9.604 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -5.361 1.951 8.662 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -6.121 1.278 10.091 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -3.493 2.711 10.416 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -4.931 3.672 10.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -4.534 3.367 12.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -5.986 2.609 12.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -4.593 1.678 12.318 1.00 0.00 H new ATOM 1044 N ILE A 70 -1.697 -0.065 7.198 1.00 0.00 N ATOM 1045 CA ILE A 70 -0.404 0.606 7.153 1.00 0.00 C ATOM 1046 C ILE A 70 -0.566 2.119 7.249 1.00 0.00 C ATOM 1047 O ILE A 70 -1.253 2.735 6.434 1.00 0.00 O ATOM 1048 CB ILE A 70 0.363 0.264 5.862 1.00 0.00 C ATOM 1049 CG1 ILE A 70 0.600 -1.245 5.767 1.00 0.00 C ATOM 1050 CG2 ILE A 70 1.685 1.015 5.817 1.00 0.00 C ATOM 1051 CD1 ILE A 70 1.025 -1.705 4.390 1.00 0.00 C ATOM 0 H ILE A 70 -2.309 0.145 6.409 1.00 0.00 H new ATOM 0 HA ILE A 70 0.167 0.249 8.010 1.00 0.00 H new ATOM 0 HB ILE A 70 -0.239 0.573 5.008 1.00 0.00 H new ATOM 0 HG12 ILE A 70 1.365 -1.530 6.489 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -0.315 -1.767 6.049 1.00 0.00 H new ATOM 0 HG21 ILE A 70 2.216 0.763 4.899 1.00 0.00 H new ATOM 0 HG22 ILE A 70 1.495 2.088 5.843 1.00 0.00 H new ATOM 0 HG23 ILE A 70 2.293 0.733 6.677 1.00 0.00 H new ATOM 0 HD11 ILE A 70 1.175 -2.785 4.397 1.00 0.00 H new ATOM 0 HD12 ILE A 70 0.250 -1.451 3.666 1.00 0.00 H new ATOM 0 HD13 ILE A 70 1.956 -1.211 4.113 1.00 0.00 H new ATOM 1063 N THR A 71 0.074 2.714 8.251 1.00 0.00 N ATOM 1064 CA THR A 71 0.001 4.156 8.455 1.00 0.00 C ATOM 1065 C THR A 71 1.215 4.857 7.854 1.00 0.00 C ATOM 1066 O THR A 71 2.355 4.566 8.217 1.00 0.00 O ATOM 1067 CB THR A 71 -0.092 4.509 9.951 1.00 0.00 C ATOM 1068 OG1 THR A 71 -1.215 3.844 10.541 1.00 0.00 O ATOM 1069 CG2 THR A 71 -0.225 6.010 10.146 1.00 0.00 C ATOM 0 H THR A 71 0.649 2.220 8.934 1.00 0.00 H new ATOM 0 HA THR A 71 -0.902 4.501 7.952 1.00 0.00 H new ATOM 0 HB THR A 71 0.825 4.176 10.438 1.00 0.00 H new ATOM 0 HG1 THR A 71 -1.267 4.072 11.493 1.00 0.00 H new ATOM 0 HG21 THR A 71 -0.289 6.234 11.211 1.00 0.00 H new ATOM 0 HG22 THR A 71 0.645 6.511 9.721 1.00 0.00 H new ATOM 0 HG23 THR A 71 -1.127 6.363 9.646 1.00 0.00 H new ATOM 1077 N LEU A 72 0.963 5.782 6.935 1.00 0.00 N ATOM 1078 CA LEU A 72 2.035 6.527 6.284 1.00 0.00 C ATOM 1079 C LEU A 72 2.077 7.969 6.782 1.00 0.00 C ATOM 1080 O LEU A 72 1.038 8.584 7.015 1.00 0.00 O ATOM 1081 CB LEU A 72 1.849 6.504 4.766 1.00 0.00 C ATOM 1082 CG LEU A 72 2.096 5.160 4.079 1.00 0.00 C ATOM 1083 CD1 LEU A 72 3.463 4.611 4.455 1.00 0.00 C ATOM 1084 CD2 LEU A 72 1.002 4.167 4.443 1.00 0.00 C ATOM 0 H LEU A 72 0.025 6.034 6.623 1.00 0.00 H new ATOM 0 HA LEU A 72 2.982 6.048 6.535 1.00 0.00 H new ATOM 0 HB2 LEU A 72 0.832 6.823 4.540 1.00 0.00 H new ATOM 0 HB3 LEU A 72 2.520 7.242 4.327 1.00 0.00 H new ATOM 0 HG LEU A 72 2.074 5.316 3.000 1.00 0.00 H new ATOM 0 HD11 LEU A 72 3.621 3.654 3.957 1.00 0.00 H new ATOM 0 HD12 LEU A 72 4.236 5.314 4.144 1.00 0.00 H new ATOM 0 HD13 LEU A 72 3.514 4.470 5.535 1.00 0.00 H new ATOM 0 HD21 LEU A 72 1.193 3.216 3.946 1.00 0.00 H new ATOM 0 HD22 LEU A 72 0.992 4.016 5.522 1.00 0.00 H new ATOM 0 HD23 LEU A 72 0.036 4.556 4.122 1.00 0.00 H new ATOM 1096 N GLU A 73 3.286 8.499 6.939 1.00 0.00 N ATOM 1097 CA GLU A 73 3.462 9.869 7.407 1.00 0.00 C ATOM 1098 C GLU A 73 4.470 10.615 6.538 1.00 0.00 C ATOM 1099 O GLU A 73 5.584 10.143 6.315 1.00 0.00 O ATOM 1100 CB GLU A 73 3.925 9.877 8.866 1.00 0.00 C ATOM 1101 CG GLU A 73 2.966 9.175 9.813 1.00 0.00 C ATOM 1102 CD GLU A 73 3.617 8.801 11.131 1.00 0.00 C ATOM 1103 OE1 GLU A 73 4.802 8.407 11.115 1.00 0.00 O ATOM 1104 OE2 GLU A 73 2.941 8.900 12.176 1.00 0.00 O ATOM 0 H GLU A 73 4.156 8.002 6.749 1.00 0.00 H new ATOM 0 HA GLU A 73 2.500 10.377 7.335 1.00 0.00 H new ATOM 0 HB2 GLU A 73 4.902 9.398 8.931 1.00 0.00 H new ATOM 0 HB3 GLU A 73 4.054 10.909 9.192 1.00 0.00 H new ATOM 0 HG2 GLU A 73 2.111 9.824 10.005 1.00 0.00 H new ATOM 0 HG3 GLU A 73 2.582 8.275 9.334 1.00 0.00 H new ATOM 1111 N GLY A 74 4.069 11.785 6.049 1.00 0.00 N ATOM 1112 CA GLY A 74 4.948 12.578 5.210 1.00 0.00 C ATOM 1113 C GLY A 74 4.186 13.531 4.309 1.00 0.00 C ATOM 1114 O GLY A 74 2.981 13.730 4.459 1.00 0.00 O ATOM 0 H GLY A 74 3.152 12.197 6.219 1.00 0.00 H new ATOM 0 HA2 GLY A 74 5.631 13.147 5.841 1.00 0.00 H new ATOM 0 HA3 GLY A 74 5.558 11.914 4.598 1.00 0.00 H new ATOM 1118 N PRO A 75 4.897 14.139 3.348 1.00 0.00 N ATOM 1119 CA PRO A 75 4.300 15.086 2.402 1.00 0.00 C ATOM 1120 C PRO A 75 3.363 14.404 1.412 1.00 0.00 C ATOM 1121 O PRO A 75 3.734 13.426 0.761 1.00 0.00 O ATOM 1122 CB PRO A 75 5.513 15.671 1.674 1.00 0.00 C ATOM 1123 CG PRO A 75 6.565 14.622 1.786 1.00 0.00 C ATOM 1124 CD PRO A 75 6.337 13.949 3.112 1.00 0.00 C ATOM 0 HA PRO A 75 3.686 15.833 2.905 1.00 0.00 H new ATOM 0 HB2 PRO A 75 5.281 15.890 0.632 1.00 0.00 H new ATOM 0 HB3 PRO A 75 5.836 16.606 2.132 1.00 0.00 H new ATOM 0 HG2 PRO A 75 6.492 13.906 0.967 1.00 0.00 H new ATOM 0 HG3 PRO A 75 7.561 15.061 1.737 1.00 0.00 H new ATOM 0 HD2 PRO A 75 6.602 12.892 3.077 1.00 0.00 H new ATOM 0 HD3 PRO A 75 6.937 14.402 3.901 1.00 0.00 H new ATOM 1132 N THR A 76 2.144 14.924 1.302 1.00 0.00 N ATOM 1133 CA THR A 76 1.154 14.364 0.392 1.00 0.00 C ATOM 1134 C THR A 76 1.791 13.955 -0.931 1.00 0.00 C ATOM 1135 O THR A 76 1.315 13.041 -1.602 1.00 0.00 O ATOM 1136 CB THR A 76 0.018 15.366 0.113 1.00 0.00 C ATOM 1137 OG1 THR A 76 -0.919 14.801 -0.811 1.00 0.00 O ATOM 1138 CG2 THR A 76 0.570 16.668 -0.449 1.00 0.00 C ATOM 0 H THR A 76 1.819 15.732 1.832 1.00 0.00 H new ATOM 0 HA THR A 76 0.740 13.482 0.880 1.00 0.00 H new ATOM 0 HB THR A 76 -0.486 15.580 1.055 1.00 0.00 H new ATOM 0 HG1 THR A 76 -1.639 15.444 -0.982 1.00 0.00 H new ATOM 0 HG21 THR A 76 -0.251 17.360 -0.638 1.00 0.00 H new ATOM 0 HG22 THR A 76 1.260 17.111 0.269 1.00 0.00 H new ATOM 0 HG23 THR A 76 1.097 16.467 -1.382 1.00 0.00 H new ATOM 1146 N GLU A 77 2.871 14.637 -1.298 1.00 0.00 N ATOM 1147 CA GLU A 77 3.573 14.344 -2.542 1.00 0.00 C ATOM 1148 C GLU A 77 4.200 12.953 -2.497 1.00 0.00 C ATOM 1149 O GLU A 77 3.898 12.098 -3.330 1.00 0.00 O ATOM 1150 CB GLU A 77 4.654 15.394 -2.804 1.00 0.00 C ATOM 1151 CG GLU A 77 5.477 15.123 -4.052 1.00 0.00 C ATOM 1152 CD GLU A 77 6.000 16.393 -4.694 1.00 0.00 C ATOM 1153 OE1 GLU A 77 7.047 16.898 -4.239 1.00 0.00 O ATOM 1154 OE2 GLU A 77 5.364 16.881 -5.650 1.00 0.00 O ATOM 0 H GLU A 77 3.279 15.396 -0.752 1.00 0.00 H new ATOM 0 HA GLU A 77 2.847 14.371 -3.354 1.00 0.00 H new ATOM 0 HB2 GLU A 77 4.183 16.373 -2.895 1.00 0.00 H new ATOM 0 HB3 GLU A 77 5.320 15.440 -1.943 1.00 0.00 H new ATOM 0 HG2 GLU A 77 6.317 14.478 -3.795 1.00 0.00 H new ATOM 0 HG3 GLU A 77 4.867 14.580 -4.774 1.00 0.00 H new ATOM 1161 N ASP A 78 5.074 12.736 -1.521 1.00 0.00 N ATOM 1162 CA ASP A 78 5.744 11.449 -1.366 1.00 0.00 C ATOM 1163 C ASP A 78 4.780 10.397 -0.825 1.00 0.00 C ATOM 1164 O ASP A 78 4.713 9.280 -1.338 1.00 0.00 O ATOM 1165 CB ASP A 78 6.947 11.586 -0.432 1.00 0.00 C ATOM 1166 CG ASP A 78 7.940 10.452 -0.598 1.00 0.00 C ATOM 1167 OD1 ASP A 78 7.518 9.280 -0.530 1.00 0.00 O ATOM 1168 OD2 ASP A 78 9.140 10.739 -0.795 1.00 0.00 O ATOM 0 H ASP A 78 5.336 13.434 -0.825 1.00 0.00 H new ATOM 0 HA ASP A 78 6.092 11.127 -2.348 1.00 0.00 H new ATOM 0 HB2 ASP A 78 7.448 12.535 -0.625 1.00 0.00 H new ATOM 0 HB3 ASP A 78 6.600 11.613 0.601 1.00 0.00 H new ATOM 1173 N VAL A 79 4.038 10.761 0.215 1.00 0.00 N ATOM 1174 CA VAL A 79 3.079 9.848 0.826 1.00 0.00 C ATOM 1175 C VAL A 79 2.206 9.181 -0.231 1.00 0.00 C ATOM 1176 O VAL A 79 1.818 8.021 -0.086 1.00 0.00 O ATOM 1177 CB VAL A 79 2.174 10.579 1.836 1.00 0.00 C ATOM 1178 CG1 VAL A 79 1.168 9.616 2.446 1.00 0.00 C ATOM 1179 CG2 VAL A 79 3.011 11.244 2.918 1.00 0.00 C ATOM 0 H VAL A 79 4.082 11.681 0.652 1.00 0.00 H new ATOM 0 HA VAL A 79 3.656 9.086 1.351 1.00 0.00 H new ATOM 0 HB VAL A 79 1.623 11.356 1.307 1.00 0.00 H new ATOM 0 HG11 VAL A 79 0.538 10.150 3.157 1.00 0.00 H new ATOM 0 HG12 VAL A 79 0.547 9.191 1.658 1.00 0.00 H new ATOM 0 HG13 VAL A 79 1.698 8.815 2.962 1.00 0.00 H new ATOM 0 HG21 VAL A 79 2.355 11.756 3.622 1.00 0.00 H new ATOM 0 HG22 VAL A 79 3.591 10.487 3.446 1.00 0.00 H new ATOM 0 HG23 VAL A 79 3.688 11.967 2.462 1.00 0.00 H new ATOM 1189 N SER A 80 1.902 9.919 -1.292 1.00 0.00 N ATOM 1190 CA SER A 80 1.072 9.400 -2.373 1.00 0.00 C ATOM 1191 C SER A 80 1.823 8.338 -3.171 1.00 0.00 C ATOM 1192 O SER A 80 1.261 7.303 -3.533 1.00 0.00 O ATOM 1193 CB SER A 80 0.633 10.535 -3.298 1.00 0.00 C ATOM 1194 OG SER A 80 -0.431 10.124 -4.141 1.00 0.00 O ATOM 0 H SER A 80 2.218 10.879 -1.427 1.00 0.00 H new ATOM 0 HA SER A 80 0.188 8.940 -1.931 1.00 0.00 H new ATOM 0 HB2 SER A 80 0.319 11.393 -2.703 1.00 0.00 H new ATOM 0 HB3 SER A 80 1.477 10.861 -3.905 1.00 0.00 H new ATOM 0 HG SER A 80 -0.694 10.868 -4.722 1.00 0.00 H new ATOM 1200 N VAL A 81 3.096 8.603 -3.444 1.00 0.00 N ATOM 1201 CA VAL A 81 3.926 7.671 -4.200 1.00 0.00 C ATOM 1202 C VAL A 81 4.223 6.416 -3.387 1.00 0.00 C ATOM 1203 O VAL A 81 4.218 5.305 -3.917 1.00 0.00 O ATOM 1204 CB VAL A 81 5.256 8.321 -4.624 1.00 0.00 C ATOM 1205 CG1 VAL A 81 6.146 7.307 -5.328 1.00 0.00 C ATOM 1206 CG2 VAL A 81 4.999 9.527 -5.515 1.00 0.00 C ATOM 0 H VAL A 81 3.576 9.455 -3.153 1.00 0.00 H new ATOM 0 HA VAL A 81 3.363 7.398 -5.092 1.00 0.00 H new ATOM 0 HB VAL A 81 5.775 8.664 -3.729 1.00 0.00 H new ATOM 0 HG11 VAL A 81 7.081 7.785 -5.620 1.00 0.00 H new ATOM 0 HG12 VAL A 81 6.357 6.478 -4.653 1.00 0.00 H new ATOM 0 HG13 VAL A 81 5.638 6.931 -6.216 1.00 0.00 H new ATOM 0 HG21 VAL A 81 5.950 9.974 -5.805 1.00 0.00 H new ATOM 0 HG22 VAL A 81 4.459 9.211 -6.408 1.00 0.00 H new ATOM 0 HG23 VAL A 81 4.404 10.261 -4.971 1.00 0.00 H new ATOM 1216 N ALA A 82 4.481 6.601 -2.096 1.00 0.00 N ATOM 1217 CA ALA A 82 4.778 5.483 -1.209 1.00 0.00 C ATOM 1218 C ALA A 82 3.547 4.608 -0.999 1.00 0.00 C ATOM 1219 O ALA A 82 3.576 3.408 -1.269 1.00 0.00 O ATOM 1220 CB ALA A 82 5.299 5.993 0.126 1.00 0.00 C ATOM 0 H ALA A 82 4.490 7.514 -1.642 1.00 0.00 H new ATOM 0 HA ALA A 82 5.550 4.873 -1.679 1.00 0.00 H new ATOM 0 HB1 ALA A 82 5.517 5.148 0.779 1.00 0.00 H new ATOM 0 HB2 ALA A 82 6.209 6.571 -0.035 1.00 0.00 H new ATOM 0 HB3 ALA A 82 4.545 6.627 0.593 1.00 0.00 H new ATOM 1226 N GLN A 83 2.469 5.216 -0.514 1.00 0.00 N ATOM 1227 CA GLN A 83 1.230 4.489 -0.267 1.00 0.00 C ATOM 1228 C GLN A 83 0.773 3.749 -1.519 1.00 0.00 C ATOM 1229 O GLN A 83 0.160 2.686 -1.433 1.00 0.00 O ATOM 1230 CB GLN A 83 0.134 5.451 0.198 1.00 0.00 C ATOM 1231 CG GLN A 83 -0.540 6.201 -0.939 1.00 0.00 C ATOM 1232 CD GLN A 83 -1.801 6.919 -0.500 1.00 0.00 C ATOM 1233 OE1 GLN A 83 -1.758 8.078 -0.088 1.00 0.00 O ATOM 1234 NE2 GLN A 83 -2.933 6.230 -0.584 1.00 0.00 N ATOM 0 H GLN A 83 2.429 6.209 -0.285 1.00 0.00 H new ATOM 0 HA GLN A 83 1.419 3.756 0.517 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -0.620 4.890 0.749 1.00 0.00 H new ATOM 0 HB3 GLN A 83 0.566 6.172 0.892 1.00 0.00 H new ATOM 0 HG2 GLN A 83 0.159 6.926 -1.356 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -0.785 5.500 -1.737 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -2.922 5.271 -0.932 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -3.814 6.660 -0.301 1.00 0.00 H new ATOM 1243 N GLU A 84 1.077 4.318 -2.682 1.00 0.00 N ATOM 1244 CA GLU A 84 0.697 3.710 -3.952 1.00 0.00 C ATOM 1245 C GLU A 84 1.561 2.489 -4.251 1.00 0.00 C ATOM 1246 O GLU A 84 1.055 1.441 -4.651 1.00 0.00 O ATOM 1247 CB GLU A 84 0.821 4.728 -5.087 1.00 0.00 C ATOM 1248 CG GLU A 84 0.113 4.306 -6.363 1.00 0.00 C ATOM 1249 CD GLU A 84 0.403 5.236 -7.525 1.00 0.00 C ATOM 1250 OE1 GLU A 84 -0.288 6.270 -7.645 1.00 0.00 O ATOM 1251 OE2 GLU A 84 1.319 4.930 -8.316 1.00 0.00 O ATOM 0 H GLU A 84 1.585 5.198 -2.771 1.00 0.00 H new ATOM 0 HA GLU A 84 -0.341 3.388 -3.875 1.00 0.00 H new ATOM 0 HB2 GLU A 84 0.413 5.682 -4.754 1.00 0.00 H new ATOM 0 HB3 GLU A 84 1.877 4.891 -5.304 1.00 0.00 H new ATOM 0 HG2 GLU A 84 0.420 3.294 -6.627 1.00 0.00 H new ATOM 0 HG3 GLU A 84 -0.962 4.277 -6.185 1.00 0.00 H new ATOM 1258 N GLN A 85 2.868 2.635 -4.056 1.00 0.00 N ATOM 1259 CA GLN A 85 3.803 1.544 -4.306 1.00 0.00 C ATOM 1260 C GLN A 85 3.438 0.314 -3.482 1.00 0.00 C ATOM 1261 O GLN A 85 3.715 -0.817 -3.883 1.00 0.00 O ATOM 1262 CB GLN A 85 5.232 1.985 -3.982 1.00 0.00 C ATOM 1263 CG GLN A 85 5.915 2.721 -5.124 1.00 0.00 C ATOM 1264 CD GLN A 85 7.418 2.523 -5.129 1.00 0.00 C ATOM 1265 OE1 GLN A 85 7.914 1.444 -4.808 1.00 0.00 O ATOM 1266 NE2 GLN A 85 8.152 3.568 -5.495 1.00 0.00 N ATOM 0 H GLN A 85 3.303 3.497 -3.726 1.00 0.00 H new ATOM 0 HA GLN A 85 3.742 1.281 -5.362 1.00 0.00 H new ATOM 0 HB2 GLN A 85 5.214 2.631 -3.104 1.00 0.00 H new ATOM 0 HB3 GLN A 85 5.824 1.108 -3.721 1.00 0.00 H new ATOM 0 HG2 GLN A 85 5.503 2.375 -6.072 1.00 0.00 H new ATOM 0 HG3 GLN A 85 5.693 3.786 -5.050 1.00 0.00 H new ATOM 0 HE21 GLN A 85 7.699 4.444 -5.753 1.00 0.00 H new ATOM 0 HE22 GLN A 85 9.169 3.494 -5.518 1.00 0.00 H new ATOM 1275 N ILE A 86 2.818 0.543 -2.329 1.00 0.00 N ATOM 1276 CA ILE A 86 2.415 -0.547 -1.450 1.00 0.00 C ATOM 1277 C ILE A 86 1.113 -1.184 -1.924 1.00 0.00 C ATOM 1278 O ILE A 86 0.934 -2.397 -1.825 1.00 0.00 O ATOM 1279 CB ILE A 86 2.239 -0.063 0.001 1.00 0.00 C ATOM 1280 CG1 ILE A 86 3.485 0.694 0.465 1.00 0.00 C ATOM 1281 CG2 ILE A 86 1.955 -1.240 0.922 1.00 0.00 C ATOM 1282 CD1 ILE A 86 3.309 1.390 1.797 1.00 0.00 C ATOM 0 H ILE A 86 2.584 1.473 -1.982 1.00 0.00 H new ATOM 0 HA ILE A 86 3.212 -1.290 -1.483 1.00 0.00 H new ATOM 0 HB ILE A 86 1.388 0.617 0.040 1.00 0.00 H new ATOM 0 HG12 ILE A 86 4.319 -0.004 0.537 1.00 0.00 H new ATOM 0 HG13 ILE A 86 3.753 1.434 -0.290 1.00 0.00 H new ATOM 0 HG21 ILE A 86 1.833 -0.881 1.944 1.00 0.00 H new ATOM 0 HG22 ILE A 86 1.041 -1.740 0.602 1.00 0.00 H new ATOM 0 HG23 ILE A 86 2.787 -1.943 0.881 1.00 0.00 H new ATOM 0 HD11 ILE A 86 4.232 1.906 2.063 1.00 0.00 H new ATOM 0 HD12 ILE A 86 2.497 2.113 1.725 1.00 0.00 H new ATOM 0 HD13 ILE A 86 3.072 0.653 2.564 1.00 0.00 H new ATOM 1294 N GLU A 87 0.211 -0.356 -2.441 1.00 0.00 N ATOM 1295 CA GLU A 87 -1.075 -0.840 -2.932 1.00 0.00 C ATOM 1296 C GLU A 87 -0.886 -1.778 -4.121 1.00 0.00 C ATOM 1297 O GLU A 87 -1.763 -2.580 -4.437 1.00 0.00 O ATOM 1298 CB GLU A 87 -1.968 0.335 -3.333 1.00 0.00 C ATOM 1299 CG GLU A 87 -2.592 1.058 -2.150 1.00 0.00 C ATOM 1300 CD GLU A 87 -3.802 1.881 -2.542 1.00 0.00 C ATOM 1301 OE1 GLU A 87 -3.896 2.273 -3.724 1.00 0.00 O ATOM 1302 OE2 GLU A 87 -4.658 2.134 -1.667 1.00 0.00 O ATOM 0 H GLU A 87 0.346 0.651 -2.531 1.00 0.00 H new ATOM 0 HA GLU A 87 -1.556 -1.395 -2.127 1.00 0.00 H new ATOM 0 HB2 GLU A 87 -1.380 1.046 -3.913 1.00 0.00 H new ATOM 0 HB3 GLU A 87 -2.762 -0.029 -3.985 1.00 0.00 H new ATOM 0 HG2 GLU A 87 -2.883 0.328 -1.395 1.00 0.00 H new ATOM 0 HG3 GLU A 87 -1.847 1.709 -1.693 1.00 0.00 H new ATOM 1309 N GLY A 88 0.267 -1.670 -4.775 1.00 0.00 N ATOM 1310 CA GLY A 88 0.551 -2.513 -5.921 1.00 0.00 C ATOM 1311 C GLY A 88 1.132 -3.855 -5.524 1.00 0.00 C ATOM 1312 O GLY A 88 0.715 -4.895 -6.034 1.00 0.00 O ATOM 0 H GLY A 88 1.009 -1.014 -4.531 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -0.366 -2.671 -6.488 1.00 0.00 H new ATOM 0 HA3 GLY A 88 1.249 -1.999 -6.582 1.00 0.00 H new ATOM 1316 N MET A 89 2.099 -3.834 -4.612 1.00 0.00 N ATOM 1317 CA MET A 89 2.738 -5.059 -4.147 1.00 0.00 C ATOM 1318 C MET A 89 1.762 -5.909 -3.340 1.00 0.00 C ATOM 1319 O MET A 89 1.763 -7.137 -3.440 1.00 0.00 O ATOM 1320 CB MET A 89 3.967 -4.728 -3.298 1.00 0.00 C ATOM 1321 CG MET A 89 3.659 -3.842 -2.103 1.00 0.00 C ATOM 1322 SD MET A 89 5.134 -3.064 -1.417 1.00 0.00 S ATOM 1323 CE MET A 89 5.298 -3.955 0.128 1.00 0.00 C ATOM 0 H MET A 89 2.457 -2.982 -4.181 1.00 0.00 H new ATOM 0 HA MET A 89 3.052 -5.630 -5.021 1.00 0.00 H new ATOM 0 HB2 MET A 89 4.416 -5.657 -2.945 1.00 0.00 H new ATOM 0 HB3 MET A 89 4.709 -4.234 -3.925 1.00 0.00 H new ATOM 0 HG2 MET A 89 2.951 -3.069 -2.402 1.00 0.00 H new ATOM 0 HG3 MET A 89 3.174 -4.437 -1.330 1.00 0.00 H new ATOM 0 HE1 MET A 89 6.226 -3.663 0.620 1.00 0.00 H new ATOM 0 HE2 MET A 89 4.454 -3.718 0.776 1.00 0.00 H new ATOM 0 HE3 MET A 89 5.314 -5.027 -0.070 1.00 0.00 H new ATOM 1333 N VAL A 90 0.931 -5.249 -2.540 1.00 0.00 N ATOM 1334 CA VAL A 90 -0.050 -5.945 -1.716 1.00 0.00 C ATOM 1335 C VAL A 90 -1.055 -6.702 -2.578 1.00 0.00 C ATOM 1336 O VAL A 90 -1.534 -7.770 -2.200 1.00 0.00 O ATOM 1337 CB VAL A 90 -0.811 -4.966 -0.802 1.00 0.00 C ATOM 1338 CG1 VAL A 90 -2.076 -5.614 -0.259 1.00 0.00 C ATOM 1339 CG2 VAL A 90 0.084 -4.492 0.333 1.00 0.00 C ATOM 0 H VAL A 90 0.917 -4.234 -2.445 1.00 0.00 H new ATOM 0 HA VAL A 90 0.502 -6.654 -1.099 1.00 0.00 H new ATOM 0 HB VAL A 90 -1.102 -4.097 -1.393 1.00 0.00 H new ATOM 0 HG11 VAL A 90 -2.600 -4.907 0.384 1.00 0.00 H new ATOM 0 HG12 VAL A 90 -2.724 -5.899 -1.088 1.00 0.00 H new ATOM 0 HG13 VAL A 90 -1.812 -6.501 0.316 1.00 0.00 H new ATOM 0 HG21 VAL A 90 -0.470 -3.801 0.969 1.00 0.00 H new ATOM 0 HG22 VAL A 90 0.407 -5.349 0.924 1.00 0.00 H new ATOM 0 HG23 VAL A 90 0.957 -3.986 -0.079 1.00 0.00 H new ATOM 1349 N LYS A 91 -1.369 -6.140 -3.741 1.00 0.00 N ATOM 1350 CA LYS A 91 -2.315 -6.762 -4.660 1.00 0.00 C ATOM 1351 C LYS A 91 -1.694 -7.978 -5.341 1.00 0.00 C ATOM 1352 O LYS A 91 -2.314 -9.038 -5.424 1.00 0.00 O ATOM 1353 CB LYS A 91 -2.771 -5.752 -5.716 1.00 0.00 C ATOM 1354 CG LYS A 91 -3.593 -6.369 -6.834 1.00 0.00 C ATOM 1355 CD LYS A 91 -5.076 -6.369 -6.502 1.00 0.00 C ATOM 1356 CE LYS A 91 -5.929 -6.320 -7.759 1.00 0.00 C ATOM 1357 NZ LYS A 91 -5.952 -4.957 -8.360 1.00 0.00 N ATOM 0 H LYS A 91 -0.982 -5.255 -4.069 1.00 0.00 H new ATOM 0 HA LYS A 91 -3.179 -7.092 -4.083 1.00 0.00 H new ATOM 0 HB2 LYS A 91 -3.360 -4.973 -5.231 1.00 0.00 H new ATOM 0 HB3 LYS A 91 -1.894 -5.268 -6.146 1.00 0.00 H new ATOM 0 HG2 LYS A 91 -3.426 -5.815 -7.758 1.00 0.00 H new ATOM 0 HG3 LYS A 91 -3.259 -7.391 -7.011 1.00 0.00 H new ATOM 0 HD2 LYS A 91 -5.322 -7.263 -5.929 1.00 0.00 H new ATOM 0 HD3 LYS A 91 -5.308 -5.512 -5.870 1.00 0.00 H new ATOM 0 HE2 LYS A 91 -5.543 -7.032 -8.488 1.00 0.00 H new ATOM 0 HE3 LYS A 91 -6.947 -6.629 -7.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 -6.683 -4.916 -9.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 -6.165 -4.256 -7.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 -5.024 -4.747 -8.780 1.00 0.00 H new ATOM 1371 N ASP A 92 -0.466 -7.818 -5.822 1.00 0.00 N ATOM 1372 CA ASP A 92 0.239 -8.904 -6.493 1.00 0.00 C ATOM 1373 C ASP A 92 0.381 -10.111 -5.570 1.00 0.00 C ATOM 1374 O ASP A 92 0.185 -11.253 -5.989 1.00 0.00 O ATOM 1375 CB ASP A 92 1.620 -8.435 -6.955 1.00 0.00 C ATOM 1376 CG ASP A 92 2.231 -9.362 -7.987 1.00 0.00 C ATOM 1377 OD1 ASP A 92 2.218 -10.591 -7.764 1.00 0.00 O ATOM 1378 OD2 ASP A 92 2.721 -8.858 -9.019 1.00 0.00 O ATOM 0 H ASP A 92 0.062 -6.947 -5.760 1.00 0.00 H new ATOM 0 HA ASP A 92 -0.346 -9.201 -7.364 1.00 0.00 H new ATOM 0 HB2 ASP A 92 1.538 -7.432 -7.375 1.00 0.00 H new ATOM 0 HB3 ASP A 92 2.284 -8.367 -6.094 1.00 0.00 H new ATOM 1383 N LEU A 93 0.723 -9.851 -4.313 1.00 0.00 N ATOM 1384 CA LEU A 93 0.891 -10.917 -3.331 1.00 0.00 C ATOM 1385 C LEU A 93 -0.389 -11.734 -3.188 1.00 0.00 C ATOM 1386 O LEU A 93 -0.356 -12.964 -3.207 1.00 0.00 O ATOM 1387 CB LEU A 93 1.288 -10.329 -1.975 1.00 0.00 C ATOM 1388 CG LEU A 93 2.687 -9.717 -1.893 1.00 0.00 C ATOM 1389 CD1 LEU A 93 2.830 -8.878 -0.633 1.00 0.00 C ATOM 1390 CD2 LEU A 93 3.749 -10.807 -1.933 1.00 0.00 C ATOM 0 H LEU A 93 0.889 -8.912 -3.950 1.00 0.00 H new ATOM 0 HA LEU A 93 1.684 -11.578 -3.681 1.00 0.00 H new ATOM 0 HB2 LEU A 93 0.561 -9.562 -1.707 1.00 0.00 H new ATOM 0 HB3 LEU A 93 1.213 -11.116 -1.224 1.00 0.00 H new ATOM 0 HG LEU A 93 2.829 -9.066 -2.756 1.00 0.00 H new ATOM 0 HD11 LEU A 93 3.832 -8.451 -0.592 1.00 0.00 H new ATOM 0 HD12 LEU A 93 2.093 -8.075 -0.645 1.00 0.00 H new ATOM 0 HD13 LEU A 93 2.667 -9.506 0.243 1.00 0.00 H new ATOM 0 HD21 LEU A 93 4.738 -10.353 -1.874 1.00 0.00 H new ATOM 0 HD22 LEU A 93 3.609 -11.483 -1.090 1.00 0.00 H new ATOM 0 HD23 LEU A 93 3.662 -11.366 -2.865 1.00 0.00 H new ATOM 1402 N ILE A 94 -1.514 -11.041 -3.047 1.00 0.00 N ATOM 1403 CA ILE A 94 -2.805 -11.703 -2.905 1.00 0.00 C ATOM 1404 C ILE A 94 -3.180 -12.455 -4.177 1.00 0.00 C ATOM 1405 O ILE A 94 -3.569 -13.621 -4.128 1.00 0.00 O ATOM 1406 CB ILE A 94 -3.921 -10.695 -2.571 1.00 0.00 C ATOM 1407 CG1 ILE A 94 -3.655 -10.040 -1.213 1.00 0.00 C ATOM 1408 CG2 ILE A 94 -5.277 -11.384 -2.577 1.00 0.00 C ATOM 1409 CD1 ILE A 94 -4.366 -8.717 -1.031 1.00 0.00 C ATOM 0 H ILE A 94 -1.558 -10.022 -3.028 1.00 0.00 H new ATOM 0 HA ILE A 94 -2.707 -12.411 -2.082 1.00 0.00 H new ATOM 0 HB ILE A 94 -3.929 -9.917 -3.334 1.00 0.00 H new ATOM 0 HG12 ILE A 94 -3.966 -10.722 -0.422 1.00 0.00 H new ATOM 0 HG13 ILE A 94 -2.582 -9.886 -1.097 1.00 0.00 H new ATOM 0 HG21 ILE A 94 -6.055 -10.658 -2.339 1.00 0.00 H new ATOM 0 HG22 ILE A 94 -5.465 -11.808 -3.563 1.00 0.00 H new ATOM 0 HG23 ILE A 94 -5.284 -12.180 -1.833 1.00 0.00 H new ATOM 0 HD11 ILE A 94 -4.132 -8.311 -0.047 1.00 0.00 H new ATOM 0 HD12 ILE A 94 -4.037 -8.018 -1.800 1.00 0.00 H new ATOM 0 HD13 ILE A 94 -5.442 -8.868 -1.115 1.00 0.00 H new ATOM 1421 N ASN A 95 -3.058 -11.780 -5.315 1.00 0.00 N ATOM 1422 CA ASN A 95 -3.384 -12.386 -6.601 1.00 0.00 C ATOM 1423 C ASN A 95 -2.687 -13.733 -6.760 1.00 0.00 C ATOM 1424 O ASN A 95 -3.278 -14.695 -7.249 1.00 0.00 O ATOM 1425 CB ASN A 95 -2.980 -11.452 -7.745 1.00 0.00 C ATOM 1426 CG ASN A 95 -3.857 -10.217 -7.819 1.00 0.00 C ATOM 1427 OD1 ASN A 95 -4.915 -10.154 -7.193 1.00 0.00 O ATOM 1428 ND2 ASN A 95 -3.421 -9.227 -8.589 1.00 0.00 N ATOM 0 H ASN A 95 -2.736 -10.814 -5.373 1.00 0.00 H new ATOM 0 HA ASN A 95 -4.461 -12.548 -6.636 1.00 0.00 H new ATOM 0 HB2 ASN A 95 -1.941 -11.149 -7.614 1.00 0.00 H new ATOM 0 HB3 ASN A 95 -3.038 -11.993 -8.690 1.00 0.00 H new ATOM 0 HD21 ASN A 95 -3.969 -8.372 -8.679 1.00 0.00 H new ATOM 0 HD22 ASN A 95 -2.538 -9.322 -9.090 1.00 0.00 H new