USER MOD reduce.3.24.130724 H: found=0, std=0, add=506, rem=0, adj=13 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 30 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 32:sc= 0.0402 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -97:sc= 1.25 USER MOD Single : A 38 HIS : no HD1:sc= -3.22! C(o=-3.2!,f=-3.5!) USER MOD Single : A 48 ASN : amide:sc= 0 X(o=0,f=-0.037) USER MOD Single : A 51 LYS NZ :NH3+ -149:sc= -0.174 (180deg=-1.35!) USER MOD Single : A 53 THR OG1 : rot -7:sc= 0.513 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=-0.15) USER MOD Single : A 56 MET CE :methyl 155:sc= -0.39 (180deg=-1.68!) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 HIS : no HD1:sc=-4.91e-05 X(o=-4.9e-05,f=-0.11) USER MOD Single : A 64 THR OG1 : rot -70:sc= 1.58 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=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= -0.543 K(o=-0.54,f=-2.2!) USER MOD Single : A 85 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 89 MET CE :methyl 137:sc= -1.55 (180deg=-1.64) USER MOD Single : A 91 LYS NZ :NH3+ 158:sc= -0.0624 (180deg=-0.351) USER MOD Single : A 95 ASN : amide:sc= 0.236 X(o=0.24,f=-0.068) USER MOD ----------------------------------------------------------------- ATOM 357 N THR A 27 0.846 15.305 5.783 1.00 0.00 N ATOM 358 CA THR A 27 -0.236 14.420 5.371 1.00 0.00 C ATOM 359 C THR A 27 -0.020 13.005 5.895 1.00 0.00 C ATOM 360 O THR A 27 0.956 12.344 5.541 1.00 0.00 O ATOM 361 CB THR A 27 -0.370 14.372 3.838 1.00 0.00 C ATOM 362 OG1 THR A 27 -0.661 15.679 3.330 1.00 0.00 O ATOM 363 CG2 THR A 27 -1.467 13.404 3.420 1.00 0.00 C ATOM 0 HA THR A 27 -1.154 14.826 5.796 1.00 0.00 H new ATOM 0 HB THR A 27 0.576 14.024 3.424 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.241 16.354 3.903 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.543 13.387 2.333 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.228 12.404 3.782 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.418 13.726 3.845 1.00 0.00 H new ATOM 371 N VAL A 28 -0.936 12.546 6.742 1.00 0.00 N ATOM 372 CA VAL A 28 -0.846 11.209 7.315 1.00 0.00 C ATOM 373 C VAL A 28 -2.035 10.351 6.896 1.00 0.00 C ATOM 374 O VAL A 28 -3.160 10.570 7.345 1.00 0.00 O ATOM 375 CB VAL A 28 -0.779 11.259 8.852 1.00 0.00 C ATOM 376 CG1 VAL A 28 -0.410 9.895 9.416 1.00 0.00 C ATOM 377 CG2 VAL A 28 0.212 12.320 9.307 1.00 0.00 C ATOM 0 H VAL A 28 -1.749 13.081 7.046 1.00 0.00 H new ATOM 0 HA VAL A 28 0.073 10.763 6.934 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.764 11.527 9.233 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.368 9.950 10.504 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -1.161 9.163 9.119 1.00 0.00 H new ATOM 0 HG13 VAL A 28 0.564 9.593 9.030 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.247 12.342 10.396 1.00 0.00 H new ATOM 0 HG22 VAL A 28 1.202 12.084 8.917 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -0.102 13.295 8.934 1.00 0.00 H new ATOM 387 N SER A 29 -1.777 9.372 6.034 1.00 0.00 N ATOM 388 CA SER A 29 -2.828 8.482 5.552 1.00 0.00 C ATOM 389 C SER A 29 -2.435 7.021 5.751 1.00 0.00 C ATOM 390 O SER A 29 -1.257 6.698 5.892 1.00 0.00 O ATOM 391 CB SER A 29 -3.113 8.750 4.073 1.00 0.00 C ATOM 392 OG SER A 29 -4.430 8.354 3.728 1.00 0.00 O ATOM 0 H SER A 29 -0.851 9.175 5.655 1.00 0.00 H new ATOM 0 HA SER A 29 -3.731 8.679 6.129 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.981 9.811 3.860 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.394 8.210 3.457 1.00 0.00 H new ATOM 0 HG SER A 29 -4.588 8.537 2.778 1.00 0.00 H new ATOM 398 N SER A 30 -3.433 6.143 5.760 1.00 0.00 N ATOM 399 CA SER A 30 -3.194 4.716 5.945 1.00 0.00 C ATOM 400 C SER A 30 -3.666 3.925 4.729 1.00 0.00 C ATOM 401 O SER A 30 -4.574 4.346 4.013 1.00 0.00 O ATOM 402 CB SER A 30 -3.908 4.217 7.202 1.00 0.00 C ATOM 403 OG SER A 30 -3.507 4.955 8.344 1.00 0.00 O ATOM 0 H SER A 30 -4.414 6.394 5.641 1.00 0.00 H new ATOM 0 HA SER A 30 -2.121 4.564 6.061 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.987 4.303 7.070 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.689 3.160 7.353 1.00 0.00 H new ATOM 0 HG SER A 30 -3.979 4.618 9.134 1.00 0.00 H new ATOM 409 N VAL A 31 -3.041 2.774 4.502 1.00 0.00 N ATOM 410 CA VAL A 31 -3.396 1.921 3.373 1.00 0.00 C ATOM 411 C VAL A 31 -3.899 0.562 3.849 1.00 0.00 C ATOM 412 O VAL A 31 -3.266 -0.089 4.681 1.00 0.00 O ATOM 413 CB VAL A 31 -2.199 1.711 2.429 1.00 0.00 C ATOM 414 CG1 VAL A 31 -2.503 0.620 1.413 1.00 0.00 C ATOM 415 CG2 VAL A 31 -1.837 3.014 1.731 1.00 0.00 C ATOM 0 H VAL A 31 -2.287 2.411 5.084 1.00 0.00 H new ATOM 0 HA VAL A 31 -4.192 2.430 2.829 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.343 1.392 3.023 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.645 0.486 0.755 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.710 -0.315 1.934 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.373 0.906 0.822 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.989 2.848 1.067 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.690 3.364 1.149 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.573 3.765 2.476 1.00 0.00 H new ATOM 425 N ALA A 32 -5.039 0.139 3.315 1.00 0.00 N ATOM 426 CA ALA A 32 -5.624 -1.145 3.682 1.00 0.00 C ATOM 427 C ALA A 32 -4.739 -2.302 3.231 1.00 0.00 C ATOM 428 O ALA A 32 -4.630 -2.583 2.038 1.00 0.00 O ATOM 429 CB ALA A 32 -7.018 -1.280 3.084 1.00 0.00 C ATOM 0 H ALA A 32 -5.576 0.666 2.627 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.701 -1.183 4.769 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.443 -2.243 3.366 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.654 -0.479 3.460 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.956 -1.215 1.998 1.00 0.00 H new ATOM 435 N ALA A 33 -4.109 -2.968 4.193 1.00 0.00 N ATOM 436 CA ALA A 33 -3.234 -4.095 3.895 1.00 0.00 C ATOM 437 C ALA A 33 -3.321 -5.160 4.984 1.00 0.00 C ATOM 438 O ALA A 33 -3.430 -4.859 6.172 1.00 0.00 O ATOM 439 CB ALA A 33 -1.799 -3.620 3.732 1.00 0.00 C ATOM 0 H ALA A 33 -4.188 -2.746 5.185 1.00 0.00 H new ATOM 0 HA ALA A 33 -3.565 -4.543 2.958 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.157 -4.472 3.510 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -1.744 -2.901 2.914 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.466 -3.145 4.655 1.00 0.00 H new ATOM 445 N PRO A 34 -3.273 -6.435 4.570 1.00 0.00 N ATOM 446 CA PRO A 34 -3.344 -7.571 5.494 1.00 0.00 C ATOM 447 C PRO A 34 -2.090 -7.698 6.353 1.00 0.00 C ATOM 448 O PRO A 34 -1.070 -7.067 6.077 1.00 0.00 O ATOM 449 CB PRO A 34 -3.480 -8.778 4.563 1.00 0.00 C ATOM 450 CG PRO A 34 -2.862 -8.339 3.281 1.00 0.00 C ATOM 451 CD PRO A 34 -3.144 -6.866 3.167 1.00 0.00 C ATOM 0 HA PRO A 34 -4.165 -7.469 6.204 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -2.970 -9.651 4.970 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.525 -9.055 4.424 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.789 -8.532 3.279 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -3.286 -8.884 2.437 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.336 -6.340 2.658 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.056 -6.674 2.602 1.00 0.00 H new ATOM 459 N SER A 35 -2.173 -8.520 7.395 1.00 0.00 N ATOM 460 CA SER A 35 -1.045 -8.729 8.295 1.00 0.00 C ATOM 461 C SER A 35 -0.517 -10.156 8.184 1.00 0.00 C ATOM 462 O SER A 35 0.635 -10.429 8.517 1.00 0.00 O ATOM 463 CB SER A 35 -1.458 -8.436 9.739 1.00 0.00 C ATOM 464 OG SER A 35 -2.484 -9.319 10.164 1.00 0.00 O ATOM 0 H SER A 35 -3.009 -9.052 7.636 1.00 0.00 H new ATOM 0 HA SER A 35 -0.249 -8.043 8.005 1.00 0.00 H new ATOM 0 HB2 SER A 35 -0.593 -8.535 10.395 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.804 -7.405 9.820 1.00 0.00 H new ATOM 0 HG SER A 35 -3.354 -8.879 10.070 1.00 0.00 H new ATOM 470 N TRP A 36 -1.369 -11.059 7.713 1.00 0.00 N ATOM 471 CA TRP A 36 -0.989 -12.459 7.557 1.00 0.00 C ATOM 472 C TRP A 36 0.190 -12.600 6.600 1.00 0.00 C ATOM 473 O TRP A 36 0.853 -13.637 6.564 1.00 0.00 O ATOM 474 CB TRP A 36 -2.177 -13.277 7.047 1.00 0.00 C ATOM 475 CG TRP A 36 -2.694 -12.811 5.721 1.00 0.00 C ATOM 476 CD1 TRP A 36 -3.650 -11.861 5.502 1.00 0.00 C ATOM 477 CD2 TRP A 36 -2.285 -13.275 4.429 1.00 0.00 C ATOM 478 NE1 TRP A 36 -3.859 -11.707 4.153 1.00 0.00 N ATOM 479 CE2 TRP A 36 -3.033 -12.562 3.473 1.00 0.00 C ATOM 480 CE3 TRP A 36 -1.357 -14.223 3.989 1.00 0.00 C ATOM 481 CZ2 TRP A 36 -2.883 -12.770 2.105 1.00 0.00 C ATOM 482 CZ3 TRP A 36 -1.208 -14.428 2.630 1.00 0.00 C ATOM 483 CH2 TRP A 36 -1.968 -13.703 1.701 1.00 0.00 C ATOM 0 H TRP A 36 -2.327 -10.848 7.433 1.00 0.00 H new ATOM 0 HA TRP A 36 -0.687 -12.839 8.533 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -1.881 -14.323 6.966 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -2.983 -13.230 7.780 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -4.166 -11.312 6.275 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -4.522 -11.060 3.727 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -0.767 -14.785 4.698 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -3.469 -12.214 1.388 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -0.495 -15.158 2.278 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -1.828 -13.885 0.646 1.00 0.00 H new ATOM 494 N LEU A 37 0.445 -11.551 5.825 1.00 0.00 N ATOM 495 CA LEU A 37 1.545 -11.559 4.866 1.00 0.00 C ATOM 496 C LEU A 37 2.590 -10.509 5.229 1.00 0.00 C ATOM 497 O LEU A 37 3.266 -9.963 4.356 1.00 0.00 O ATOM 498 CB LEU A 37 1.018 -11.304 3.454 1.00 0.00 C ATOM 499 CG LEU A 37 0.025 -10.150 3.306 1.00 0.00 C ATOM 500 CD1 LEU A 37 0.758 -8.821 3.226 1.00 0.00 C ATOM 501 CD2 LEU A 37 -0.850 -10.354 2.077 1.00 0.00 C ATOM 0 H LEU A 37 -0.094 -10.685 5.842 1.00 0.00 H new ATOM 0 HA LEU A 37 2.017 -12.541 4.899 1.00 0.00 H new ATOM 0 HB2 LEU A 37 1.868 -11.111 2.800 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.540 -12.216 3.096 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.617 -10.134 4.186 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.035 -8.012 3.121 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.340 -8.671 4.135 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.426 -8.825 2.364 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -1.550 -9.524 1.987 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.223 -10.397 1.187 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.404 -11.287 2.176 1.00 0.00 H new ATOM 513 N HIS A 38 2.719 -10.231 6.523 1.00 0.00 N ATOM 514 CA HIS A 38 3.684 -9.248 7.001 1.00 0.00 C ATOM 515 C HIS A 38 5.112 -9.740 6.789 1.00 0.00 C ATOM 516 O HIS A 38 6.027 -8.945 6.570 1.00 0.00 O ATOM 517 CB HIS A 38 3.450 -8.951 8.483 1.00 0.00 C ATOM 518 CG HIS A 38 2.495 -7.823 8.725 1.00 0.00 C ATOM 519 ND1 HIS A 38 2.078 -7.446 9.983 1.00 0.00 N ATOM 520 CD2 HIS A 38 1.877 -6.985 7.858 1.00 0.00 C ATOM 521 CE1 HIS A 38 1.243 -6.428 9.882 1.00 0.00 C ATOM 522 NE2 HIS A 38 1.104 -6.128 8.603 1.00 0.00 N ATOM 0 H HIS A 38 2.167 -10.673 7.259 1.00 0.00 H new ATOM 0 HA HIS A 38 3.545 -8.331 6.428 1.00 0.00 H new ATOM 0 HB2 HIS A 38 3.069 -9.849 8.969 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.405 -8.715 8.953 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.974 -6.990 6.782 1.00 0.00 H new ATOM 0 HE1 HIS A 38 0.756 -5.926 10.705 1.00 0.00 H new ATOM 0 HE2 HIS A 38 0.518 -5.381 8.229 1.00 0.00 H new ATOM 530 N ARG A 39 5.295 -11.055 6.855 1.00 0.00 N ATOM 531 CA ARG A 39 6.612 -11.653 6.671 1.00 0.00 C ATOM 532 C ARG A 39 7.055 -11.554 5.214 1.00 0.00 C ATOM 533 O ARG A 39 8.247 -11.617 4.911 1.00 0.00 O ATOM 534 CB ARG A 39 6.597 -13.117 7.113 1.00 0.00 C ATOM 535 CG ARG A 39 7.624 -13.980 6.398 1.00 0.00 C ATOM 536 CD ARG A 39 8.024 -15.183 7.239 1.00 0.00 C ATOM 537 NE ARG A 39 8.692 -14.787 8.476 1.00 0.00 N ATOM 538 CZ ARG A 39 9.481 -15.596 9.176 1.00 0.00 C ATOM 539 NH1 ARG A 39 9.700 -16.836 8.760 1.00 0.00 N ATOM 540 NH2 ARG A 39 10.052 -15.163 10.292 1.00 0.00 N ATOM 0 H ARG A 39 4.548 -11.726 7.034 1.00 0.00 H new ATOM 0 HA ARG A 39 7.323 -11.102 7.287 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.779 -13.165 8.187 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.603 -13.530 6.939 1.00 0.00 H new ATOM 0 HG2 ARG A 39 7.216 -14.320 5.446 1.00 0.00 H new ATOM 0 HG3 ARG A 39 8.508 -13.383 6.171 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.137 -15.770 7.478 1.00 0.00 H new ATOM 0 HD3 ARG A 39 8.686 -15.827 6.660 1.00 0.00 H new ATOM 0 HE ARG A 39 8.545 -13.839 8.821 1.00 0.00 H new ATOM 0 HH11 ARG A 39 9.263 -17.171 7.901 1.00 0.00 H new ATOM 0 HH12 ARG A 39 10.306 -17.455 9.299 1.00 0.00 H new ATOM 0 HH21 ARG A 39 9.886 -14.209 10.613 1.00 0.00 H new ATOM 0 HH22 ARG A 39 10.657 -15.784 10.829 1.00 0.00 H new ATOM 554 N PHE A 40 6.089 -11.401 4.316 1.00 0.00 N ATOM 555 CA PHE A 40 6.379 -11.297 2.891 1.00 0.00 C ATOM 556 C PHE A 40 6.457 -9.835 2.458 1.00 0.00 C ATOM 557 O PHE A 40 7.344 -9.448 1.697 1.00 0.00 O ATOM 558 CB PHE A 40 5.309 -12.025 2.075 1.00 0.00 C ATOM 559 CG PHE A 40 5.468 -13.518 2.077 1.00 0.00 C ATOM 560 CD1 PHE A 40 6.647 -14.104 1.644 1.00 0.00 C ATOM 561 CD2 PHE A 40 4.438 -14.337 2.513 1.00 0.00 C ATOM 562 CE1 PHE A 40 6.794 -15.478 1.644 1.00 0.00 C ATOM 563 CE2 PHE A 40 4.581 -15.712 2.516 1.00 0.00 C ATOM 564 CZ PHE A 40 5.762 -16.283 2.082 1.00 0.00 C ATOM 0 H PHE A 40 5.098 -11.346 4.550 1.00 0.00 H new ATOM 0 HA PHE A 40 7.346 -11.765 2.708 1.00 0.00 H new ATOM 0 HB2 PHE A 40 4.326 -11.772 2.472 1.00 0.00 H new ATOM 0 HB3 PHE A 40 5.340 -11.665 1.046 1.00 0.00 H new ATOM 0 HD1 PHE A 40 7.460 -13.480 1.303 1.00 0.00 H new ATOM 0 HD2 PHE A 40 3.513 -13.896 2.854 1.00 0.00 H new ATOM 0 HE1 PHE A 40 7.717 -15.922 1.301 1.00 0.00 H new ATOM 0 HE2 PHE A 40 3.771 -16.339 2.857 1.00 0.00 H new ATOM 0 HZ PHE A 40 5.877 -17.357 2.086 1.00 0.00 H new ATOM 574 N ILE A 41 5.521 -9.028 2.948 1.00 0.00 N ATOM 575 CA ILE A 41 5.484 -7.610 2.613 1.00 0.00 C ATOM 576 C ILE A 41 6.755 -6.904 3.071 1.00 0.00 C ATOM 577 O ILE A 41 7.187 -5.925 2.461 1.00 0.00 O ATOM 578 CB ILE A 41 4.266 -6.914 3.247 1.00 0.00 C ATOM 579 CG1 ILE A 41 3.880 -5.674 2.438 1.00 0.00 C ATOM 580 CG2 ILE A 41 4.562 -6.539 4.692 1.00 0.00 C ATOM 581 CD1 ILE A 41 2.489 -5.165 2.739 1.00 0.00 C ATOM 0 H ILE A 41 4.779 -9.332 3.578 1.00 0.00 H new ATOM 0 HA ILE A 41 5.406 -7.544 1.528 1.00 0.00 H new ATOM 0 HB ILE A 41 3.425 -7.607 3.237 1.00 0.00 H new ATOM 0 HG12 ILE A 41 4.600 -4.881 2.639 1.00 0.00 H new ATOM 0 HG13 ILE A 41 3.951 -5.907 1.376 1.00 0.00 H new ATOM 0 HG21 ILE A 41 3.691 -6.048 5.126 1.00 0.00 H new ATOM 0 HG22 ILE A 41 4.792 -7.439 5.262 1.00 0.00 H new ATOM 0 HG23 ILE A 41 5.415 -5.861 4.725 1.00 0.00 H new ATOM 0 HD11 ILE A 41 2.284 -4.285 2.130 1.00 0.00 H new ATOM 0 HD12 ILE A 41 1.760 -5.942 2.511 1.00 0.00 H new ATOM 0 HD13 ILE A 41 2.419 -4.900 3.794 1.00 0.00 H new ATOM 593 N ILE A 42 7.350 -7.406 4.147 1.00 0.00 N ATOM 594 CA ILE A 42 8.574 -6.825 4.685 1.00 0.00 C ATOM 595 C ILE A 42 9.805 -7.403 3.998 1.00 0.00 C ATOM 596 O ILE A 42 10.717 -6.670 3.616 1.00 0.00 O ATOM 597 CB ILE A 42 8.688 -7.059 6.203 1.00 0.00 C ATOM 598 CG1 ILE A 42 7.507 -6.416 6.932 1.00 0.00 C ATOM 599 CG2 ILE A 42 10.005 -6.505 6.726 1.00 0.00 C ATOM 600 CD1 ILE A 42 7.381 -6.845 8.376 1.00 0.00 C ATOM 0 H ILE A 42 7.004 -8.214 4.664 1.00 0.00 H new ATOM 0 HA ILE A 42 8.525 -5.753 4.494 1.00 0.00 H new ATOM 0 HB ILE A 42 8.666 -8.132 6.392 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.613 -5.332 6.892 1.00 0.00 H new ATOM 0 HG13 ILE A 42 6.586 -6.666 6.406 1.00 0.00 H new ATOM 0 HG21 ILE A 42 10.071 -6.678 7.800 1.00 0.00 H new ATOM 0 HG22 ILE A 42 10.834 -7.005 6.226 1.00 0.00 H new ATOM 0 HG23 ILE A 42 10.054 -5.434 6.527 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.522 -6.350 8.829 1.00 0.00 H new ATOM 0 HD12 ILE A 42 7.244 -7.925 8.424 1.00 0.00 H new ATOM 0 HD13 ILE A 42 8.286 -6.570 8.918 1.00 0.00 H new ATOM 612 N GLY A 43 9.824 -8.723 3.842 1.00 0.00 N ATOM 613 CA GLY A 43 10.948 -9.378 3.199 1.00 0.00 C ATOM 614 C GLY A 43 11.819 -10.133 4.183 1.00 0.00 C ATOM 615 O GLY A 43 11.919 -9.759 5.351 1.00 0.00 O ATOM 0 H GLY A 43 9.081 -9.351 4.149 1.00 0.00 H new ATOM 0 HA2 GLY A 43 10.577 -10.069 2.442 1.00 0.00 H new ATOM 0 HA3 GLY A 43 11.552 -8.632 2.682 1.00 0.00 H new ATOM 687 N ASN A 48 12.044 -5.226 0.792 1.00 0.00 N ATOM 688 CA ASN A 48 10.942 -4.462 0.218 1.00 0.00 C ATOM 689 C ASN A 48 10.800 -3.109 0.910 1.00 0.00 C ATOM 690 O ASN A 48 10.613 -2.082 0.255 1.00 0.00 O ATOM 691 CB ASN A 48 9.634 -5.246 0.336 1.00 0.00 C ATOM 692 CG ASN A 48 9.666 -6.543 -0.451 1.00 0.00 C ATOM 693 OD1 ASN A 48 9.985 -6.554 -1.639 1.00 0.00 O ATOM 694 ND2 ASN A 48 9.334 -7.645 0.212 1.00 0.00 N ATOM 0 HA ASN A 48 11.162 -4.291 -0.836 1.00 0.00 H new ATOM 0 HB2 ASN A 48 9.438 -5.465 1.386 1.00 0.00 H new ATOM 0 HB3 ASN A 48 8.809 -4.628 -0.020 1.00 0.00 H new ATOM 0 HD21 ASN A 48 9.337 -8.547 -0.264 1.00 0.00 H new ATOM 0 HD22 ASN A 48 9.076 -7.589 1.197 1.00 0.00 H new ATOM 701 N LEU A 49 10.890 -3.116 2.235 1.00 0.00 N ATOM 702 CA LEU A 49 10.773 -1.890 3.016 1.00 0.00 C ATOM 703 C LEU A 49 11.992 -0.996 2.813 1.00 0.00 C ATOM 704 O LEU A 49 11.866 0.161 2.413 1.00 0.00 O ATOM 705 CB LEU A 49 10.609 -2.220 4.501 1.00 0.00 C ATOM 706 CG LEU A 49 9.189 -2.547 4.962 1.00 0.00 C ATOM 707 CD1 LEU A 49 9.212 -3.204 6.334 1.00 0.00 C ATOM 708 CD2 LEU A 49 8.333 -1.290 4.986 1.00 0.00 C ATOM 0 H LEU A 49 11.044 -3.957 2.791 1.00 0.00 H new ATOM 0 HA LEU A 49 9.890 -1.352 2.671 1.00 0.00 H new ATOM 0 HB2 LEU A 49 11.251 -3.069 4.737 1.00 0.00 H new ATOM 0 HB3 LEU A 49 10.973 -1.373 5.083 1.00 0.00 H new ATOM 0 HG LEU A 49 8.750 -3.248 4.252 1.00 0.00 H new ATOM 0 HD11 LEU A 49 8.192 -3.430 6.646 1.00 0.00 H new ATOM 0 HD12 LEU A 49 9.790 -4.127 6.286 1.00 0.00 H new ATOM 0 HD13 LEU A 49 9.670 -2.526 7.054 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.325 -1.542 5.317 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.770 -0.565 5.673 1.00 0.00 H new ATOM 0 HD23 LEU A 49 8.290 -0.860 3.985 1.00 0.00 H new ATOM 720 N ALA A 50 13.171 -1.542 3.091 1.00 0.00 N ATOM 721 CA ALA A 50 14.414 -0.795 2.936 1.00 0.00 C ATOM 722 C ALA A 50 14.436 -0.035 1.615 1.00 0.00 C ATOM 723 O ALA A 50 14.839 1.128 1.561 1.00 0.00 O ATOM 724 CB ALA A 50 15.608 -1.734 3.027 1.00 0.00 C ATOM 0 H ALA A 50 13.292 -2.498 3.425 1.00 0.00 H new ATOM 0 HA ALA A 50 14.475 -0.067 3.745 1.00 0.00 H new ATOM 0 HB1 ALA A 50 16.529 -1.163 2.910 1.00 0.00 H new ATOM 0 HB2 ALA A 50 15.609 -2.229 3.998 1.00 0.00 H new ATOM 0 HB3 ALA A 50 15.542 -2.483 2.238 1.00 0.00 H new ATOM 730 N LYS A 51 14.001 -0.698 0.548 1.00 0.00 N ATOM 731 CA LYS A 51 13.970 -0.085 -0.774 1.00 0.00 C ATOM 732 C LYS A 51 13.088 1.160 -0.777 1.00 0.00 C ATOM 733 O LYS A 51 13.561 2.266 -1.041 1.00 0.00 O ATOM 734 CB LYS A 51 13.458 -1.087 -1.812 1.00 0.00 C ATOM 735 CG LYS A 51 14.043 -0.880 -3.198 1.00 0.00 C ATOM 736 CD LYS A 51 15.517 -1.246 -3.241 1.00 0.00 C ATOM 737 CE LYS A 51 15.717 -2.713 -3.589 1.00 0.00 C ATOM 738 NZ LYS A 51 15.591 -3.589 -2.391 1.00 0.00 N ATOM 0 H LYS A 51 13.665 -1.661 0.574 1.00 0.00 H new ATOM 0 HA LYS A 51 14.987 0.211 -1.033 1.00 0.00 H new ATOM 0 HB2 LYS A 51 13.692 -2.097 -1.475 1.00 0.00 H new ATOM 0 HB3 LYS A 51 12.372 -1.014 -1.871 1.00 0.00 H new ATOM 0 HG2 LYS A 51 13.495 -1.486 -3.919 1.00 0.00 H new ATOM 0 HG3 LYS A 51 13.917 0.161 -3.496 1.00 0.00 H new ATOM 0 HD2 LYS A 51 16.026 -0.624 -3.977 1.00 0.00 H new ATOM 0 HD3 LYS A 51 15.974 -1.035 -2.274 1.00 0.00 H new ATOM 0 HE2 LYS A 51 14.983 -3.012 -4.337 1.00 0.00 H new ATOM 0 HE3 LYS A 51 16.701 -2.849 -4.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 16.204 -4.421 -2.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 15.877 -3.060 -1.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 14.603 -3.898 -2.289 1.00 0.00 H new ATOM 752 N ILE A 52 11.807 0.972 -0.479 1.00 0.00 N ATOM 753 CA ILE A 52 10.861 2.081 -0.445 1.00 0.00 C ATOM 754 C ILE A 52 11.366 3.206 0.453 1.00 0.00 C ATOM 755 O ILE A 52 11.524 4.345 0.013 1.00 0.00 O ATOM 756 CB ILE A 52 9.477 1.625 0.053 1.00 0.00 C ATOM 757 CG1 ILE A 52 8.954 0.475 -0.812 1.00 0.00 C ATOM 758 CG2 ILE A 52 8.499 2.790 0.040 1.00 0.00 C ATOM 759 CD1 ILE A 52 7.748 -0.223 -0.224 1.00 0.00 C ATOM 0 H ILE A 52 11.400 0.063 -0.258 1.00 0.00 H new ATOM 0 HA ILE A 52 10.768 2.448 -1.467 1.00 0.00 H new ATOM 0 HB ILE A 52 9.575 1.269 1.079 1.00 0.00 H new ATOM 0 HG12 ILE A 52 8.695 0.861 -1.798 1.00 0.00 H new ATOM 0 HG13 ILE A 52 9.752 -0.254 -0.954 1.00 0.00 H new ATOM 0 HG21 ILE A 52 7.525 2.452 0.395 1.00 0.00 H new ATOM 0 HG22 ILE A 52 8.868 3.582 0.692 1.00 0.00 H new ATOM 0 HG23 ILE A 52 8.402 3.172 -0.976 1.00 0.00 H new ATOM 0 HD11 ILE A 52 7.432 -1.026 -0.890 1.00 0.00 H new ATOM 0 HD12 ILE A 52 8.007 -0.639 0.749 1.00 0.00 H new ATOM 0 HD13 ILE A 52 6.934 0.493 -0.107 1.00 0.00 H new ATOM 771 N THR A 53 11.618 2.879 1.718 1.00 0.00 N ATOM 772 CA THR A 53 12.106 3.860 2.678 1.00 0.00 C ATOM 773 C THR A 53 13.280 4.649 2.111 1.00 0.00 C ATOM 774 O THR A 53 13.519 5.791 2.502 1.00 0.00 O ATOM 775 CB THR A 53 12.540 3.190 3.995 1.00 0.00 C ATOM 776 OG1 THR A 53 13.574 2.233 3.739 1.00 0.00 O ATOM 777 CG2 THR A 53 11.361 2.503 4.667 1.00 0.00 C ATOM 0 H THR A 53 11.492 1.942 2.100 1.00 0.00 H new ATOM 0 HA THR A 53 11.279 4.541 2.881 1.00 0.00 H new ATOM 0 HB THR A 53 12.918 3.963 4.664 1.00 0.00 H new ATOM 0 HG1 THR A 53 13.694 2.132 2.772 1.00 0.00 H new ATOM 0 HG21 THR A 53 11.692 2.037 5.595 1.00 0.00 H new ATOM 0 HG22 THR A 53 10.588 3.239 4.886 1.00 0.00 H new ATOM 0 HG23 THR A 53 10.957 1.740 4.002 1.00 0.00 H new ATOM 785 N GLN A 54 14.009 4.033 1.185 1.00 0.00 N ATOM 786 CA GLN A 54 15.160 4.679 0.564 1.00 0.00 C ATOM 787 C GLN A 54 14.716 5.803 -0.366 1.00 0.00 C ATOM 788 O GLN A 54 15.319 6.875 -0.390 1.00 0.00 O ATOM 789 CB GLN A 54 15.988 3.655 -0.213 1.00 0.00 C ATOM 790 CG GLN A 54 17.364 4.163 -0.612 1.00 0.00 C ATOM 791 CD GLN A 54 18.381 4.034 0.505 1.00 0.00 C ATOM 792 OE1 GLN A 54 18.630 4.985 1.246 1.00 0.00 O ATOM 793 NE2 GLN A 54 18.975 2.853 0.631 1.00 0.00 N ATOM 0 H GLN A 54 13.823 3.088 0.849 1.00 0.00 H new ATOM 0 HA GLN A 54 15.775 5.108 1.355 1.00 0.00 H new ATOM 0 HB2 GLN A 54 16.103 2.757 0.394 1.00 0.00 H new ATOM 0 HB3 GLN A 54 15.442 3.365 -1.111 1.00 0.00 H new ATOM 0 HG2 GLN A 54 17.714 3.608 -1.482 1.00 0.00 H new ATOM 0 HG3 GLN A 54 17.288 5.209 -0.910 1.00 0.00 H new ATOM 0 HE21 GLN A 54 18.738 2.092 -0.006 1.00 0.00 H new ATOM 0 HE22 GLN A 54 19.668 2.707 1.365 1.00 0.00 H new ATOM 802 N GLN A 55 13.659 5.550 -1.131 1.00 0.00 N ATOM 803 CA GLN A 55 13.136 6.540 -2.063 1.00 0.00 C ATOM 804 C GLN A 55 12.438 7.675 -1.319 1.00 0.00 C ATOM 805 O GLN A 55 12.495 8.830 -1.736 1.00 0.00 O ATOM 806 CB GLN A 55 12.163 5.885 -3.045 1.00 0.00 C ATOM 807 CG GLN A 55 12.835 5.333 -4.292 1.00 0.00 C ATOM 808 CD GLN A 55 13.510 3.997 -4.049 1.00 0.00 C ATOM 809 OE1 GLN A 55 12.883 2.944 -4.158 1.00 0.00 O ATOM 810 NE2 GLN A 55 14.796 4.035 -3.718 1.00 0.00 N ATOM 0 H GLN A 55 13.148 4.667 -1.123 1.00 0.00 H new ATOM 0 HA GLN A 55 13.976 6.957 -2.618 1.00 0.00 H new ATOM 0 HB2 GLN A 55 11.638 5.076 -2.537 1.00 0.00 H new ATOM 0 HB3 GLN A 55 11.411 6.617 -3.341 1.00 0.00 H new ATOM 0 HG2 GLN A 55 12.092 5.222 -5.082 1.00 0.00 H new ATOM 0 HG3 GLN A 55 13.575 6.050 -4.649 1.00 0.00 H new ATOM 0 HE21 GLN A 55 15.276 4.932 -3.639 1.00 0.00 H new ATOM 0 HE22 GLN A 55 15.303 3.168 -3.543 1.00 0.00 H new ATOM 819 N MET A 56 11.781 7.334 -0.215 1.00 0.00 N ATOM 820 CA MET A 56 11.073 8.324 0.587 1.00 0.00 C ATOM 821 C MET A 56 11.650 8.395 1.997 1.00 0.00 C ATOM 822 O MET A 56 11.109 7.825 2.945 1.00 0.00 O ATOM 823 CB MET A 56 9.581 7.989 0.651 1.00 0.00 C ATOM 824 CG MET A 56 9.007 7.521 -0.677 1.00 0.00 C ATOM 825 SD MET A 56 9.346 5.781 -1.005 1.00 0.00 S ATOM 826 CE MET A 56 8.902 5.669 -2.736 1.00 0.00 C ATOM 0 H MET A 56 11.724 6.381 0.144 1.00 0.00 H new ATOM 0 HA MET A 56 11.200 9.297 0.112 1.00 0.00 H new ATOM 0 HB2 MET A 56 9.423 7.213 1.400 1.00 0.00 H new ATOM 0 HB3 MET A 56 9.033 8.870 0.984 1.00 0.00 H new ATOM 0 HG2 MET A 56 7.929 7.684 -0.680 1.00 0.00 H new ATOM 0 HG3 MET A 56 9.424 8.126 -1.482 1.00 0.00 H new ATOM 0 HE1 MET A 56 9.442 4.842 -3.197 1.00 0.00 H new ATOM 0 HE2 MET A 56 7.829 5.497 -2.826 1.00 0.00 H new ATOM 0 HE3 MET A 56 9.164 6.600 -3.240 1.00 0.00 H new ATOM 836 N PRO A 57 12.776 9.110 2.142 1.00 0.00 N ATOM 837 CA PRO A 57 13.451 9.271 3.433 1.00 0.00 C ATOM 838 C PRO A 57 12.655 10.144 4.398 1.00 0.00 C ATOM 839 O PRO A 57 13.065 10.360 5.538 1.00 0.00 O ATOM 840 CB PRO A 57 14.771 9.951 3.061 1.00 0.00 C ATOM 841 CG PRO A 57 14.484 10.663 1.784 1.00 0.00 C ATOM 842 CD PRO A 57 13.475 9.816 1.056 1.00 0.00 C ATOM 0 HA PRO A 57 13.577 8.319 3.949 1.00 0.00 H new ATOM 0 HB2 PRO A 57 15.091 10.645 3.838 1.00 0.00 H new ATOM 0 HB3 PRO A 57 15.571 9.221 2.936 1.00 0.00 H new ATOM 0 HG2 PRO A 57 14.091 11.662 1.974 1.00 0.00 H new ATOM 0 HG3 PRO A 57 15.391 10.785 1.192 1.00 0.00 H new ATOM 0 HD2 PRO A 57 12.790 10.425 0.466 1.00 0.00 H new ATOM 0 HD3 PRO A 57 13.956 9.120 0.368 1.00 0.00 H new ATOM 850 N LYS A 58 11.516 10.646 3.932 1.00 0.00 N ATOM 851 CA LYS A 58 10.661 11.495 4.754 1.00 0.00 C ATOM 852 C LYS A 58 9.369 10.773 5.122 1.00 0.00 C ATOM 853 O LYS A 58 8.665 11.173 6.048 1.00 0.00 O ATOM 854 CB LYS A 58 10.339 12.795 4.016 1.00 0.00 C ATOM 855 CG LYS A 58 11.562 13.650 3.725 1.00 0.00 C ATOM 856 CD LYS A 58 11.191 15.113 3.550 1.00 0.00 C ATOM 857 CE LYS A 58 12.338 16.029 3.946 1.00 0.00 C ATOM 858 NZ LYS A 58 12.301 16.370 5.395 1.00 0.00 N ATOM 0 H LYS A 58 11.164 10.480 2.989 1.00 0.00 H new ATOM 0 HA LYS A 58 11.199 11.729 5.672 1.00 0.00 H new ATOM 0 HB2 LYS A 58 9.842 12.556 3.076 1.00 0.00 H new ATOM 0 HB3 LYS A 58 9.634 13.375 4.611 1.00 0.00 H new ATOM 0 HG2 LYS A 58 12.279 13.551 4.540 1.00 0.00 H new ATOM 0 HG3 LYS A 58 12.054 13.288 2.822 1.00 0.00 H new ATOM 0 HD2 LYS A 58 10.918 15.299 2.511 1.00 0.00 H new ATOM 0 HD3 LYS A 58 10.315 15.342 4.156 1.00 0.00 H new ATOM 0 HE2 LYS A 58 13.286 15.546 3.711 1.00 0.00 H new ATOM 0 HE3 LYS A 58 12.292 16.944 3.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 13.099 16.996 5.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 11.407 16.854 5.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 12.371 15.499 5.959 1.00 0.00 H new ATOM 872 N VAL A 59 9.064 9.705 4.390 1.00 0.00 N ATOM 873 CA VAL A 59 7.858 8.926 4.641 1.00 0.00 C ATOM 874 C VAL A 59 8.113 7.838 5.679 1.00 0.00 C ATOM 875 O VAL A 59 8.998 6.999 5.510 1.00 0.00 O ATOM 876 CB VAL A 59 7.332 8.273 3.349 1.00 0.00 C ATOM 877 CG1 VAL A 59 6.139 7.379 3.649 1.00 0.00 C ATOM 878 CG2 VAL A 59 6.966 9.339 2.326 1.00 0.00 C ATOM 0 H VAL A 59 9.636 9.360 3.619 1.00 0.00 H new ATOM 0 HA VAL A 59 7.107 9.619 5.021 1.00 0.00 H new ATOM 0 HB VAL A 59 8.123 7.652 2.928 1.00 0.00 H new ATOM 0 HG11 VAL A 59 5.782 6.927 2.724 1.00 0.00 H new ATOM 0 HG12 VAL A 59 6.438 6.595 4.345 1.00 0.00 H new ATOM 0 HG13 VAL A 59 5.341 7.974 4.094 1.00 0.00 H new ATOM 0 HG21 VAL A 59 6.596 8.861 1.419 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.191 9.987 2.737 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.848 9.934 2.089 1.00 0.00 H new ATOM 888 N HIS A 60 7.331 7.859 6.753 1.00 0.00 N ATOM 889 CA HIS A 60 7.470 6.873 7.820 1.00 0.00 C ATOM 890 C HIS A 60 6.473 5.733 7.639 1.00 0.00 C ATOM 891 O HIS A 60 5.263 5.930 7.747 1.00 0.00 O ATOM 892 CB HIS A 60 7.265 7.533 9.184 1.00 0.00 C ATOM 893 CG HIS A 60 8.530 8.061 9.789 1.00 0.00 C ATOM 894 ND1 HIS A 60 9.604 7.256 10.108 1.00 0.00 N ATOM 895 CD2 HIS A 60 8.889 9.319 10.134 1.00 0.00 C ATOM 896 CE1 HIS A 60 10.568 7.998 10.623 1.00 0.00 C ATOM 897 NE2 HIS A 60 10.160 9.254 10.649 1.00 0.00 N ATOM 0 H HIS A 60 6.595 8.547 6.908 1.00 0.00 H new ATOM 0 HA HIS A 60 8.478 6.462 7.772 1.00 0.00 H new ATOM 0 HB2 HIS A 60 6.553 8.351 9.079 1.00 0.00 H new ATOM 0 HB3 HIS A 60 6.820 6.808 9.866 1.00 0.00 H new ATOM 0 HD2 HIS A 60 8.287 10.209 10.025 1.00 0.00 H new ATOM 0 HE1 HIS A 60 11.527 7.639 10.965 1.00 0.00 H new ATOM 0 HE2 HIS A 60 10.701 10.046 10.995 1.00 0.00 H new ATOM 905 N ILE A 61 6.990 4.540 7.363 1.00 0.00 N ATOM 906 CA ILE A 61 6.145 3.369 7.167 1.00 0.00 C ATOM 907 C ILE A 61 5.980 2.588 8.466 1.00 0.00 C ATOM 908 O ILE A 61 6.959 2.142 9.063 1.00 0.00 O ATOM 909 CB ILE A 61 6.721 2.432 6.088 1.00 0.00 C ATOM 910 CG1 ILE A 61 6.788 3.153 4.740 1.00 0.00 C ATOM 911 CG2 ILE A 61 5.879 1.170 5.978 1.00 0.00 C ATOM 912 CD1 ILE A 61 7.524 2.373 3.674 1.00 0.00 C ATOM 0 H ILE A 61 7.990 4.359 7.270 1.00 0.00 H new ATOM 0 HA ILE A 61 5.172 3.734 6.838 1.00 0.00 H new ATOM 0 HB ILE A 61 7.732 2.146 6.378 1.00 0.00 H new ATOM 0 HG12 ILE A 61 5.774 3.356 4.395 1.00 0.00 H new ATOM 0 HG13 ILE A 61 7.278 4.117 4.877 1.00 0.00 H new ATOM 0 HG21 ILE A 61 6.299 0.518 5.212 1.00 0.00 H new ATOM 0 HG22 ILE A 61 5.877 0.649 6.936 1.00 0.00 H new ATOM 0 HG23 ILE A 61 4.857 1.437 5.708 1.00 0.00 H new ATOM 0 HD11 ILE A 61 7.532 2.944 2.746 1.00 0.00 H new ATOM 0 HD12 ILE A 61 8.549 2.192 3.998 1.00 0.00 H new ATOM 0 HD13 ILE A 61 7.022 1.420 3.509 1.00 0.00 H new ATOM 924 N GLU A 62 4.732 2.424 8.898 1.00 0.00 N ATOM 925 CA GLU A 62 4.440 1.694 10.127 1.00 0.00 C ATOM 926 C GLU A 62 3.461 0.554 9.862 1.00 0.00 C ATOM 927 O GLU A 62 2.569 0.668 9.020 1.00 0.00 O ATOM 928 CB GLU A 62 3.864 2.640 11.182 1.00 0.00 C ATOM 929 CG GLU A 62 3.444 1.940 12.463 1.00 0.00 C ATOM 930 CD GLU A 62 2.800 2.883 13.460 1.00 0.00 C ATOM 931 OE1 GLU A 62 3.289 4.024 13.598 1.00 0.00 O ATOM 932 OE2 GLU A 62 1.807 2.481 14.103 1.00 0.00 O ATOM 0 H GLU A 62 3.909 2.786 8.416 1.00 0.00 H new ATOM 0 HA GLU A 62 5.373 1.270 10.499 1.00 0.00 H new ATOM 0 HB2 GLU A 62 4.608 3.400 11.421 1.00 0.00 H new ATOM 0 HB3 GLU A 62 3.002 3.158 10.762 1.00 0.00 H new ATOM 0 HG2 GLU A 62 2.745 1.139 12.222 1.00 0.00 H new ATOM 0 HG3 GLU A 62 4.317 1.474 12.921 1.00 0.00 H new ATOM 939 N PHE A 63 3.634 -0.547 10.586 1.00 0.00 N ATOM 940 CA PHE A 63 2.769 -1.709 10.429 1.00 0.00 C ATOM 941 C PHE A 63 1.973 -1.972 11.704 1.00 0.00 C ATOM 942 O PHE A 63 2.495 -1.847 12.814 1.00 0.00 O ATOM 943 CB PHE A 63 3.597 -2.945 10.069 1.00 0.00 C ATOM 944 CG PHE A 63 3.774 -3.138 8.590 1.00 0.00 C ATOM 945 CD1 PHE A 63 2.709 -3.535 7.798 1.00 0.00 C ATOM 946 CD2 PHE A 63 5.005 -2.922 7.993 1.00 0.00 C ATOM 947 CE1 PHE A 63 2.870 -3.714 6.438 1.00 0.00 C ATOM 948 CE2 PHE A 63 5.171 -3.100 6.632 1.00 0.00 C ATOM 949 CZ PHE A 63 4.102 -3.495 5.853 1.00 0.00 C ATOM 0 H PHE A 63 4.366 -0.658 11.287 1.00 0.00 H new ATOM 0 HA PHE A 63 2.069 -1.501 9.620 1.00 0.00 H new ATOM 0 HB2 PHE A 63 4.578 -2.864 10.537 1.00 0.00 H new ATOM 0 HB3 PHE A 63 3.116 -3.829 10.488 1.00 0.00 H new ATOM 0 HD1 PHE A 63 1.743 -3.706 8.249 1.00 0.00 H new ATOM 0 HD2 PHE A 63 5.844 -2.611 8.597 1.00 0.00 H new ATOM 0 HE1 PHE A 63 2.032 -4.025 5.832 1.00 0.00 H new ATOM 0 HE2 PHE A 63 6.136 -2.930 6.179 1.00 0.00 H new ATOM 0 HZ PHE A 63 4.229 -3.632 4.789 1.00 0.00 H new ATOM 959 N THR A 64 0.705 -2.334 11.540 1.00 0.00 N ATOM 960 CA THR A 64 -0.165 -2.611 12.677 1.00 0.00 C ATOM 961 C THR A 64 -0.570 -4.080 12.713 1.00 0.00 C ATOM 962 O THR A 64 -0.804 -4.695 11.673 1.00 0.00 O ATOM 963 CB THR A 64 -1.435 -1.741 12.638 1.00 0.00 C ATOM 964 OG1 THR A 64 -1.963 -1.704 11.307 1.00 0.00 O ATOM 965 CG2 THR A 64 -1.137 -0.326 13.110 1.00 0.00 C ATOM 0 H THR A 64 0.257 -2.442 10.630 1.00 0.00 H new ATOM 0 HA THR A 64 0.403 -2.371 13.576 1.00 0.00 H new ATOM 0 HB THR A 64 -2.172 -2.183 13.309 1.00 0.00 H new ATOM 0 HG1 THR A 64 -1.363 -1.186 10.731 1.00 0.00 H new ATOM 0 HG21 THR A 64 -2.049 0.269 13.074 1.00 0.00 H new ATOM 0 HG22 THR A 64 -0.763 -0.355 14.134 1.00 0.00 H new ATOM 0 HG23 THR A 64 -0.385 0.123 12.462 1.00 0.00 H new ATOM 973 N GLU A 65 -0.650 -4.637 13.918 1.00 0.00 N ATOM 974 CA GLU A 65 -1.027 -6.036 14.088 1.00 0.00 C ATOM 975 C GLU A 65 -2.542 -6.182 14.198 1.00 0.00 C ATOM 976 O GLU A 65 -3.133 -7.091 13.616 1.00 0.00 O ATOM 977 CB GLU A 65 -0.356 -6.619 15.334 1.00 0.00 C ATOM 978 CG GLU A 65 -0.849 -6.008 16.635 1.00 0.00 C ATOM 979 CD GLU A 65 0.182 -6.084 17.743 1.00 0.00 C ATOM 980 OE1 GLU A 65 0.585 -7.211 18.101 1.00 0.00 O ATOM 981 OE2 GLU A 65 0.586 -5.018 18.253 1.00 0.00 O ATOM 0 H GLU A 65 -0.459 -4.142 14.789 1.00 0.00 H new ATOM 0 HA GLU A 65 -0.689 -6.586 13.210 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -0.529 -7.695 15.359 1.00 0.00 H new ATOM 0 HB3 GLU A 65 0.721 -6.471 15.259 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -1.116 -4.965 16.464 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -1.756 -6.522 16.952 1.00 0.00 H new ATOM 988 N GLY A 66 -3.165 -5.278 14.948 1.00 0.00 N ATOM 989 CA GLY A 66 -4.605 -5.323 15.122 1.00 0.00 C ATOM 990 C GLY A 66 -5.341 -4.523 14.066 1.00 0.00 C ATOM 991 O GLY A 66 -6.322 -4.995 13.493 1.00 0.00 O ATOM 0 H GLY A 66 -2.698 -4.515 15.438 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -4.940 -6.360 15.087 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -4.861 -4.938 16.109 1.00 0.00 H new ATOM 995 N GLU A 67 -4.868 -3.307 13.811 1.00 0.00 N ATOM 996 CA GLU A 67 -5.492 -2.439 12.819 1.00 0.00 C ATOM 997 C GLU A 67 -5.377 -3.040 11.421 1.00 0.00 C ATOM 998 O GLU A 67 -6.108 -2.658 10.507 1.00 0.00 O ATOM 999 CB GLU A 67 -4.846 -1.052 12.844 1.00 0.00 C ATOM 1000 CG GLU A 67 -4.979 -0.343 14.181 1.00 0.00 C ATOM 1001 CD GLU A 67 -6.297 0.395 14.319 1.00 0.00 C ATOM 1002 OE1 GLU A 67 -6.365 1.574 13.912 1.00 0.00 O ATOM 1003 OE2 GLU A 67 -7.262 -0.207 14.837 1.00 0.00 O ATOM 0 H GLU A 67 -4.056 -2.901 14.277 1.00 0.00 H new ATOM 0 HA GLU A 67 -6.549 -2.345 13.070 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -3.789 -1.148 12.597 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -5.300 -0.435 12.068 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -4.889 -1.072 14.986 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -4.157 0.363 14.297 1.00 0.00 H new ATOM 1010 N ASP A 68 -4.453 -3.982 11.263 1.00 0.00 N ATOM 1011 CA ASP A 68 -4.242 -4.637 9.977 1.00 0.00 C ATOM 1012 C ASP A 68 -4.185 -3.613 8.848 1.00 0.00 C ATOM 1013 O ASP A 68 -4.911 -3.721 7.860 1.00 0.00 O ATOM 1014 CB ASP A 68 -5.355 -5.650 9.708 1.00 0.00 C ATOM 1015 CG ASP A 68 -5.277 -6.854 10.626 1.00 0.00 C ATOM 1016 OD1 ASP A 68 -4.222 -7.521 10.640 1.00 0.00 O ATOM 1017 OD2 ASP A 68 -6.271 -7.130 11.330 1.00 0.00 O ATOM 0 H ASP A 68 -3.839 -4.309 12.009 1.00 0.00 H new ATOM 0 HA ASP A 68 -3.287 -5.161 10.016 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -6.323 -5.164 9.833 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -5.297 -5.983 8.672 1.00 0.00 H new ATOM 1022 N LYS A 69 -3.319 -2.618 9.002 1.00 0.00 N ATOM 1023 CA LYS A 69 -3.166 -1.573 7.996 1.00 0.00 C ATOM 1024 C LYS A 69 -1.795 -0.911 8.103 1.00 0.00 C ATOM 1025 O LYS A 69 -1.088 -1.084 9.097 1.00 0.00 O ATOM 1026 CB LYS A 69 -4.265 -0.520 8.153 1.00 0.00 C ATOM 1027 CG LYS A 69 -4.145 0.300 9.425 1.00 0.00 C ATOM 1028 CD LYS A 69 -5.170 1.422 9.464 1.00 0.00 C ATOM 1029 CE LYS A 69 -6.521 0.926 9.956 1.00 0.00 C ATOM 1030 NZ LYS A 69 -7.619 1.868 9.605 1.00 0.00 N ATOM 0 H LYS A 69 -2.711 -2.513 9.815 1.00 0.00 H new ATOM 0 HA LYS A 69 -3.252 -2.035 7.013 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -4.239 0.151 7.294 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -5.236 -1.016 8.141 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -4.280 -0.348 10.291 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -3.142 0.720 9.495 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -4.814 2.219 10.117 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -5.279 1.851 8.468 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -6.729 -0.052 9.522 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -6.488 0.794 11.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -8.523 1.494 9.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -7.434 2.794 10.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -7.668 1.975 8.572 1.00 0.00 H new ATOM 1044 N ILE A 70 -1.428 -0.153 7.075 1.00 0.00 N ATOM 1045 CA ILE A 70 -0.144 0.537 7.056 1.00 0.00 C ATOM 1046 C ILE A 70 -0.328 2.047 7.166 1.00 0.00 C ATOM 1047 O ILE A 70 -1.076 2.650 6.394 1.00 0.00 O ATOM 1048 CB ILE A 70 0.647 0.220 5.774 1.00 0.00 C ATOM 1049 CG1 ILE A 70 0.880 -1.287 5.651 1.00 0.00 C ATOM 1050 CG2 ILE A 70 1.970 0.968 5.767 1.00 0.00 C ATOM 1051 CD1 ILE A 70 1.362 -1.715 4.283 1.00 0.00 C ATOM 0 H ILE A 70 -2.001 -0.001 6.245 1.00 0.00 H new ATOM 0 HA ILE A 70 0.418 0.179 7.918 1.00 0.00 H new ATOM 0 HB ILE A 70 0.062 0.550 4.915 1.00 0.00 H new ATOM 0 HG12 ILE A 70 1.612 -1.595 6.398 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -0.049 -1.810 5.880 1.00 0.00 H new ATOM 0 HG21 ILE A 70 2.516 0.732 4.854 1.00 0.00 H new ATOM 0 HG22 ILE A 70 1.782 2.041 5.811 1.00 0.00 H new ATOM 0 HG23 ILE A 70 2.562 0.668 6.632 1.00 0.00 H new ATOM 0 HD11 ILE A 70 1.506 -2.795 4.269 1.00 0.00 H new ATOM 0 HD12 ILE A 70 0.621 -1.438 3.533 1.00 0.00 H new ATOM 0 HD13 ILE A 70 2.307 -1.220 4.059 1.00 0.00 H new ATOM 1063 N THR A 71 0.359 2.653 8.129 1.00 0.00 N ATOM 1064 CA THR A 71 0.271 4.093 8.340 1.00 0.00 C ATOM 1065 C THR A 71 1.418 4.821 7.649 1.00 0.00 C ATOM 1066 O THR A 71 2.577 4.416 7.756 1.00 0.00 O ATOM 1067 CB THR A 71 0.285 4.442 9.840 1.00 0.00 C ATOM 1068 OG1 THR A 71 -0.812 3.805 10.502 1.00 0.00 O ATOM 1069 CG2 THR A 71 0.202 5.948 10.046 1.00 0.00 C ATOM 0 H THR A 71 0.983 2.169 8.775 1.00 0.00 H new ATOM 0 HA THR A 71 -0.675 4.419 7.907 1.00 0.00 H new ATOM 0 HB THR A 71 1.223 4.083 10.265 1.00 0.00 H new ATOM 0 HG1 THR A 71 -0.794 4.031 11.455 1.00 0.00 H new ATOM 0 HG21 THR A 71 0.213 6.170 11.113 1.00 0.00 H new ATOM 0 HG22 THR A 71 1.055 6.428 9.566 1.00 0.00 H new ATOM 0 HG23 THR A 71 -0.722 6.325 9.607 1.00 0.00 H new ATOM 1077 N LEU A 72 1.090 5.894 6.941 1.00 0.00 N ATOM 1078 CA LEU A 72 2.095 6.681 6.232 1.00 0.00 C ATOM 1079 C LEU A 72 2.107 8.123 6.728 1.00 0.00 C ATOM 1080 O LEU A 72 1.059 8.756 6.848 1.00 0.00 O ATOM 1081 CB LEU A 72 1.827 6.648 4.726 1.00 0.00 C ATOM 1082 CG LEU A 72 2.137 5.330 4.017 1.00 0.00 C ATOM 1083 CD1 LEU A 72 3.545 4.861 4.353 1.00 0.00 C ATOM 1084 CD2 LEU A 72 1.115 4.268 4.395 1.00 0.00 C ATOM 0 H LEU A 72 0.136 6.241 6.841 1.00 0.00 H new ATOM 0 HA LEU A 72 3.072 6.241 6.430 1.00 0.00 H new ATOM 0 HB2 LEU A 72 0.777 6.889 4.559 1.00 0.00 H new ATOM 0 HB3 LEU A 72 2.414 7.437 4.256 1.00 0.00 H new ATOM 0 HG LEU A 72 2.078 5.496 2.941 1.00 0.00 H new ATOM 0 HD11 LEU A 72 3.748 3.921 3.839 1.00 0.00 H new ATOM 0 HD12 LEU A 72 4.265 5.613 4.032 1.00 0.00 H new ATOM 0 HD13 LEU A 72 3.632 4.712 5.429 1.00 0.00 H new ATOM 0 HD21 LEU A 72 1.351 3.336 3.881 1.00 0.00 H new ATOM 0 HD22 LEU A 72 1.141 4.105 5.472 1.00 0.00 H new ATOM 0 HD23 LEU A 72 0.119 4.601 4.103 1.00 0.00 H new ATOM 1096 N GLU A 73 3.301 8.635 7.011 1.00 0.00 N ATOM 1097 CA GLU A 73 3.448 10.004 7.492 1.00 0.00 C ATOM 1098 C GLU A 73 4.384 10.801 6.587 1.00 0.00 C ATOM 1099 O GLU A 73 5.508 10.380 6.313 1.00 0.00 O ATOM 1100 CB GLU A 73 3.982 10.009 8.926 1.00 0.00 C ATOM 1101 CG GLU A 73 2.981 9.499 9.949 1.00 0.00 C ATOM 1102 CD GLU A 73 3.649 8.951 11.196 1.00 0.00 C ATOM 1103 OE1 GLU A 73 4.835 9.271 11.421 1.00 0.00 O ATOM 1104 OE2 GLU A 73 2.986 8.204 11.945 1.00 0.00 O ATOM 0 H GLU A 73 4.178 8.124 6.916 1.00 0.00 H new ATOM 0 HA GLU A 73 2.465 10.475 7.475 1.00 0.00 H new ATOM 0 HB2 GLU A 73 4.881 9.395 8.972 1.00 0.00 H new ATOM 0 HB3 GLU A 73 4.276 11.024 9.192 1.00 0.00 H new ATOM 0 HG2 GLU A 73 2.308 10.309 10.228 1.00 0.00 H new ATOM 0 HG3 GLU A 73 2.370 8.719 9.496 1.00 0.00 H new ATOM 1111 N GLY A 74 3.910 11.954 6.125 1.00 0.00 N ATOM 1112 CA GLY A 74 4.716 12.792 5.255 1.00 0.00 C ATOM 1113 C GLY A 74 3.873 13.646 4.330 1.00 0.00 C ATOM 1114 O GLY A 74 2.646 13.686 4.432 1.00 0.00 O ATOM 0 H GLY A 74 2.983 12.323 6.337 1.00 0.00 H new ATOM 0 HA2 GLY A 74 5.350 13.437 5.863 1.00 0.00 H new ATOM 0 HA3 GLY A 74 5.378 12.162 4.661 1.00 0.00 H new ATOM 1118 N PRO A 75 4.536 14.352 3.403 1.00 0.00 N ATOM 1119 CA PRO A 75 3.859 15.225 2.438 1.00 0.00 C ATOM 1120 C PRO A 75 3.058 14.438 1.406 1.00 0.00 C ATOM 1121 O PRO A 75 3.552 13.467 0.831 1.00 0.00 O ATOM 1122 CB PRO A 75 5.013 15.970 1.763 1.00 0.00 C ATOM 1123 CG PRO A 75 6.187 15.065 1.912 1.00 0.00 C ATOM 1124 CD PRO A 75 5.998 14.354 3.223 1.00 0.00 C ATOM 0 HA PRO A 75 3.134 15.881 2.921 1.00 0.00 H new ATOM 0 HB2 PRO A 75 4.796 16.168 0.713 1.00 0.00 H new ATOM 0 HB3 PRO A 75 5.194 16.934 2.238 1.00 0.00 H new ATOM 0 HG2 PRO A 75 6.239 14.355 1.087 1.00 0.00 H new ATOM 0 HG3 PRO A 75 7.119 15.630 1.905 1.00 0.00 H new ATOM 0 HD2 PRO A 75 6.400 13.341 3.193 1.00 0.00 H new ATOM 0 HD3 PRO A 75 6.502 14.873 4.038 1.00 0.00 H new ATOM 1132 N THR A 76 1.820 14.860 1.178 1.00 0.00 N ATOM 1133 CA THR A 76 0.950 14.195 0.216 1.00 0.00 C ATOM 1134 C THR A 76 1.708 13.844 -1.059 1.00 0.00 C ATOM 1135 O THR A 76 1.371 12.879 -1.746 1.00 0.00 O ATOM 1136 CB THR A 76 -0.264 15.072 -0.146 1.00 0.00 C ATOM 1137 OG1 THR A 76 -1.040 14.437 -1.168 1.00 0.00 O ATOM 1138 CG2 THR A 76 0.185 16.445 -0.622 1.00 0.00 C ATOM 0 H THR A 76 1.396 15.660 1.647 1.00 0.00 H new ATOM 0 HA THR A 76 0.597 13.279 0.690 1.00 0.00 H new ATOM 0 HB THR A 76 -0.875 15.196 0.748 1.00 0.00 H new ATOM 0 HG1 THR A 76 -1.810 15.000 -1.391 1.00 0.00 H new ATOM 0 HG21 THR A 76 -0.689 17.047 -0.872 1.00 0.00 H new ATOM 0 HG22 THR A 76 0.751 16.937 0.169 1.00 0.00 H new ATOM 0 HG23 THR A 76 0.815 16.336 -1.505 1.00 0.00 H new ATOM 1146 N GLU A 77 2.731 14.632 -1.370 1.00 0.00 N ATOM 1147 CA GLU A 77 3.535 14.404 -2.565 1.00 0.00 C ATOM 1148 C GLU A 77 4.249 13.056 -2.491 1.00 0.00 C ATOM 1149 O GLU A 77 4.245 12.285 -3.450 1.00 0.00 O ATOM 1150 CB GLU A 77 4.561 15.526 -2.739 1.00 0.00 C ATOM 1151 CG GLU A 77 5.887 15.252 -2.051 1.00 0.00 C ATOM 1152 CD GLU A 77 6.864 16.404 -2.187 1.00 0.00 C ATOM 1153 OE1 GLU A 77 6.414 17.568 -2.157 1.00 0.00 O ATOM 1154 OE2 GLU A 77 8.077 16.140 -2.323 1.00 0.00 O ATOM 0 H GLU A 77 3.023 15.434 -0.812 1.00 0.00 H new ATOM 0 HA GLU A 77 2.866 14.396 -3.425 1.00 0.00 H new ATOM 0 HB2 GLU A 77 4.739 15.682 -3.803 1.00 0.00 H new ATOM 0 HB3 GLU A 77 4.143 16.453 -2.347 1.00 0.00 H new ATOM 0 HG2 GLU A 77 5.709 15.054 -0.994 1.00 0.00 H new ATOM 0 HG3 GLU A 77 6.332 14.351 -2.474 1.00 0.00 H new ATOM 1161 N ASP A 78 4.860 12.780 -1.344 1.00 0.00 N ATOM 1162 CA ASP A 78 5.578 11.526 -1.142 1.00 0.00 C ATOM 1163 C ASP A 78 4.624 10.419 -0.708 1.00 0.00 C ATOM 1164 O ASP A 78 4.688 9.296 -1.211 1.00 0.00 O ATOM 1165 CB ASP A 78 6.680 11.707 -0.098 1.00 0.00 C ATOM 1166 CG ASP A 78 7.962 12.251 -0.697 1.00 0.00 C ATOM 1167 OD1 ASP A 78 7.882 12.969 -1.716 1.00 0.00 O ATOM 1168 OD2 ASP A 78 9.045 11.960 -0.148 1.00 0.00 O ATOM 0 H ASP A 78 4.873 13.407 -0.540 1.00 0.00 H new ATOM 0 HA ASP A 78 6.032 11.238 -2.090 1.00 0.00 H new ATOM 0 HB2 ASP A 78 6.330 12.384 0.681 1.00 0.00 H new ATOM 0 HB3 ASP A 78 6.884 10.749 0.380 1.00 0.00 H new ATOM 1173 N VAL A 79 3.739 10.740 0.232 1.00 0.00 N ATOM 1174 CA VAL A 79 2.772 9.773 0.735 1.00 0.00 C ATOM 1175 C VAL A 79 2.001 9.122 -0.407 1.00 0.00 C ATOM 1176 O VAL A 79 1.585 7.967 -0.311 1.00 0.00 O ATOM 1177 CB VAL A 79 1.773 10.431 1.706 1.00 0.00 C ATOM 1178 CG1 VAL A 79 0.824 9.391 2.280 1.00 0.00 C ATOM 1179 CG2 VAL A 79 2.513 11.161 2.816 1.00 0.00 C ATOM 0 H VAL A 79 3.673 11.663 0.660 1.00 0.00 H new ATOM 0 HA VAL A 79 3.337 9.009 1.270 1.00 0.00 H new ATOM 0 HB VAL A 79 1.182 11.161 1.154 1.00 0.00 H new ATOM 0 HG11 VAL A 79 0.126 9.874 2.964 1.00 0.00 H new ATOM 0 HG12 VAL A 79 0.270 8.917 1.470 1.00 0.00 H new ATOM 0 HG13 VAL A 79 1.395 8.635 2.819 1.00 0.00 H new ATOM 0 HG21 VAL A 79 1.792 11.620 3.493 1.00 0.00 H new ATOM 0 HG22 VAL A 79 3.130 10.453 3.369 1.00 0.00 H new ATOM 0 HG23 VAL A 79 3.148 11.934 2.383 1.00 0.00 H new ATOM 1189 N SER A 80 1.812 9.871 -1.489 1.00 0.00 N ATOM 1190 CA SER A 80 1.088 9.369 -2.651 1.00 0.00 C ATOM 1191 C SER A 80 1.922 8.339 -3.408 1.00 0.00 C ATOM 1192 O SER A 80 1.383 7.450 -4.068 1.00 0.00 O ATOM 1193 CB SER A 80 0.711 10.522 -3.582 1.00 0.00 C ATOM 1194 OG SER A 80 -0.108 10.071 -4.646 1.00 0.00 O ATOM 0 H SER A 80 2.151 10.828 -1.585 1.00 0.00 H new ATOM 0 HA SER A 80 0.177 8.885 -2.299 1.00 0.00 H new ATOM 0 HB2 SER A 80 0.187 11.293 -3.017 1.00 0.00 H new ATOM 0 HB3 SER A 80 1.615 10.980 -3.984 1.00 0.00 H new ATOM 0 HG SER A 80 -0.336 10.827 -5.226 1.00 0.00 H new ATOM 1200 N VAL A 81 3.241 8.468 -3.309 1.00 0.00 N ATOM 1201 CA VAL A 81 4.151 7.549 -3.983 1.00 0.00 C ATOM 1202 C VAL A 81 4.361 6.282 -3.163 1.00 0.00 C ATOM 1203 O VAL A 81 4.114 5.175 -3.639 1.00 0.00 O ATOM 1204 CB VAL A 81 5.517 8.209 -4.249 1.00 0.00 C ATOM 1205 CG1 VAL A 81 6.345 7.358 -5.201 1.00 0.00 C ATOM 1206 CG2 VAL A 81 5.333 9.615 -4.799 1.00 0.00 C ATOM 0 H VAL A 81 3.703 9.199 -2.769 1.00 0.00 H new ATOM 0 HA VAL A 81 3.690 7.288 -4.935 1.00 0.00 H new ATOM 0 HB VAL A 81 6.055 8.282 -3.304 1.00 0.00 H new ATOM 0 HG11 VAL A 81 7.307 7.840 -5.377 1.00 0.00 H new ATOM 0 HG12 VAL A 81 6.508 6.374 -4.762 1.00 0.00 H new ATOM 0 HG13 VAL A 81 5.815 7.250 -6.147 1.00 0.00 H new ATOM 0 HG21 VAL A 81 6.309 10.065 -4.981 1.00 0.00 H new ATOM 0 HG22 VAL A 81 4.775 9.570 -5.734 1.00 0.00 H new ATOM 0 HG23 VAL A 81 4.783 10.219 -4.077 1.00 0.00 H new ATOM 1216 N ALA A 82 4.817 6.452 -1.927 1.00 0.00 N ATOM 1217 CA ALA A 82 5.057 5.323 -1.038 1.00 0.00 C ATOM 1218 C ALA A 82 3.809 4.457 -0.900 1.00 0.00 C ATOM 1219 O ALA A 82 3.878 3.233 -1.005 1.00 0.00 O ATOM 1220 CB ALA A 82 5.516 5.813 0.327 1.00 0.00 C ATOM 0 H ALA A 82 5.028 7.362 -1.518 1.00 0.00 H new ATOM 0 HA ALA A 82 5.845 4.710 -1.475 1.00 0.00 H new ATOM 0 HB1 ALA A 82 5.691 4.958 0.980 1.00 0.00 H new ATOM 0 HB2 ALA A 82 6.439 6.382 0.218 1.00 0.00 H new ATOM 0 HB3 ALA A 82 4.747 6.451 0.762 1.00 0.00 H new ATOM 1226 N GLN A 83 2.672 5.101 -0.666 1.00 0.00 N ATOM 1227 CA GLN A 83 1.409 4.390 -0.512 1.00 0.00 C ATOM 1228 C GLN A 83 1.056 3.626 -1.784 1.00 0.00 C ATOM 1229 O GLN A 83 0.562 2.500 -1.726 1.00 0.00 O ATOM 1230 CB GLN A 83 0.285 5.368 -0.164 1.00 0.00 C ATOM 1231 CG GLN A 83 -0.299 6.080 -1.372 1.00 0.00 C ATOM 1232 CD GLN A 83 -1.507 6.926 -1.024 1.00 0.00 C ATOM 1233 OE1 GLN A 83 -1.386 8.121 -0.754 1.00 0.00 O ATOM 1234 NE2 GLN A 83 -2.683 6.309 -1.030 1.00 0.00 N ATOM 0 H GLN A 83 2.599 6.115 -0.579 1.00 0.00 H new ATOM 0 HA GLN A 83 1.523 3.674 0.302 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -0.511 4.826 0.348 1.00 0.00 H new ATOM 0 HB3 GLN A 83 0.666 6.111 0.536 1.00 0.00 H new ATOM 0 HG2 GLN A 83 0.466 6.714 -1.820 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -0.581 5.342 -2.122 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -2.737 5.317 -1.260 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -3.532 6.827 -0.805 1.00 0.00 H new ATOM 1243 N GLU A 84 1.314 4.245 -2.931 1.00 0.00 N ATOM 1244 CA GLU A 84 1.022 3.623 -4.218 1.00 0.00 C ATOM 1245 C GLU A 84 1.926 2.417 -4.455 1.00 0.00 C ATOM 1246 O GLU A 84 1.511 1.426 -5.055 1.00 0.00 O ATOM 1247 CB GLU A 84 1.197 4.637 -5.351 1.00 0.00 C ATOM 1248 CG GLU A 84 -0.053 5.451 -5.636 1.00 0.00 C ATOM 1249 CD GLU A 84 0.063 6.271 -6.906 1.00 0.00 C ATOM 1250 OE1 GLU A 84 0.034 5.675 -8.003 1.00 0.00 O ATOM 1251 OE2 GLU A 84 0.182 7.510 -6.803 1.00 0.00 O ATOM 0 H GLU A 84 1.725 5.176 -2.996 1.00 0.00 H new ATOM 0 HA GLU A 84 -0.013 3.282 -4.203 1.00 0.00 H new ATOM 0 HB2 GLU A 84 2.012 5.315 -5.098 1.00 0.00 H new ATOM 0 HB3 GLU A 84 1.491 4.109 -6.258 1.00 0.00 H new ATOM 0 HG2 GLU A 84 -0.908 4.780 -5.718 1.00 0.00 H new ATOM 0 HG3 GLU A 84 -0.249 6.116 -4.795 1.00 0.00 H new ATOM 1258 N GLN A 85 3.165 2.510 -3.981 1.00 0.00 N ATOM 1259 CA GLN A 85 4.127 1.427 -4.143 1.00 0.00 C ATOM 1260 C GLN A 85 3.684 0.185 -3.378 1.00 0.00 C ATOM 1261 O GLN A 85 3.616 -0.909 -3.939 1.00 0.00 O ATOM 1262 CB GLN A 85 5.511 1.870 -3.663 1.00 0.00 C ATOM 1263 CG GLN A 85 6.107 3.002 -4.483 1.00 0.00 C ATOM 1264 CD GLN A 85 6.787 2.512 -5.746 1.00 0.00 C ATOM 1265 OE1 GLN A 85 6.634 1.355 -6.138 1.00 0.00 O ATOM 1266 NE2 GLN A 85 7.543 3.392 -6.391 1.00 0.00 N ATOM 0 H GLN A 85 3.525 3.324 -3.482 1.00 0.00 H new ATOM 0 HA GLN A 85 4.180 1.178 -5.203 1.00 0.00 H new ATOM 0 HB2 GLN A 85 5.441 2.185 -2.622 1.00 0.00 H new ATOM 0 HB3 GLN A 85 6.187 1.016 -3.693 1.00 0.00 H new ATOM 0 HG2 GLN A 85 5.319 3.707 -4.749 1.00 0.00 H new ATOM 0 HG3 GLN A 85 6.829 3.546 -3.874 1.00 0.00 H new ATOM 0 HE21 GLN A 85 7.642 4.341 -6.030 1.00 0.00 H new ATOM 0 HE22 GLN A 85 8.025 3.119 -7.248 1.00 0.00 H new ATOM 1275 N ILE A 86 3.384 0.361 -2.096 1.00 0.00 N ATOM 1276 CA ILE A 86 2.947 -0.746 -1.254 1.00 0.00 C ATOM 1277 C ILE A 86 1.688 -1.399 -1.816 1.00 0.00 C ATOM 1278 O ILE A 86 1.569 -2.623 -1.835 1.00 0.00 O ATOM 1279 CB ILE A 86 2.671 -0.282 0.188 1.00 0.00 C ATOM 1280 CG1 ILE A 86 3.955 0.248 0.830 1.00 0.00 C ATOM 1281 CG2 ILE A 86 2.093 -1.424 1.010 1.00 0.00 C ATOM 1282 CD1 ILE A 86 3.716 1.009 2.116 1.00 0.00 C ATOM 0 H ILE A 86 3.436 1.260 -1.617 1.00 0.00 H new ATOM 0 HA ILE A 86 3.758 -1.474 -1.243 1.00 0.00 H new ATOM 0 HB ILE A 86 1.940 0.526 0.161 1.00 0.00 H new ATOM 0 HG12 ILE A 86 4.624 -0.589 1.031 1.00 0.00 H new ATOM 0 HG13 ILE A 86 4.465 0.900 0.120 1.00 0.00 H new ATOM 0 HG21 ILE A 86 1.903 -1.081 2.027 1.00 0.00 H new ATOM 0 HG22 ILE A 86 1.159 -1.760 0.560 1.00 0.00 H new ATOM 0 HG23 ILE A 86 2.802 -2.251 1.033 1.00 0.00 H new ATOM 0 HD11 ILE A 86 4.669 1.356 2.516 1.00 0.00 H new ATOM 0 HD12 ILE A 86 3.073 1.866 1.917 1.00 0.00 H new ATOM 0 HD13 ILE A 86 3.234 0.354 2.842 1.00 0.00 H new ATOM 1294 N GLU A 87 0.753 -0.573 -2.274 1.00 0.00 N ATOM 1295 CA GLU A 87 -0.496 -1.070 -2.837 1.00 0.00 C ATOM 1296 C GLU A 87 -0.227 -2.015 -4.006 1.00 0.00 C ATOM 1297 O GLU A 87 -0.857 -3.064 -4.128 1.00 0.00 O ATOM 1298 CB GLU A 87 -1.373 0.095 -3.300 1.00 0.00 C ATOM 1299 CG GLU A 87 -1.958 0.908 -2.157 1.00 0.00 C ATOM 1300 CD GLU A 87 -3.298 0.373 -1.688 1.00 0.00 C ATOM 1301 OE1 GLU A 87 -3.453 -0.864 -1.617 1.00 0.00 O ATOM 1302 OE2 GLU A 87 -4.191 1.194 -1.391 1.00 0.00 O ATOM 0 H GLU A 87 0.837 0.443 -2.266 1.00 0.00 H new ATOM 0 HA GLU A 87 -1.021 -1.623 -2.058 1.00 0.00 H new ATOM 0 HB2 GLU A 87 -0.782 0.753 -3.937 1.00 0.00 H new ATOM 0 HB3 GLU A 87 -2.187 -0.295 -3.912 1.00 0.00 H new ATOM 0 HG2 GLU A 87 -1.258 0.909 -1.321 1.00 0.00 H new ATOM 0 HG3 GLU A 87 -2.076 1.944 -2.475 1.00 0.00 H new ATOM 1309 N GLY A 88 0.712 -1.632 -4.865 1.00 0.00 N ATOM 1310 CA GLY A 88 1.048 -2.453 -6.012 1.00 0.00 C ATOM 1311 C GLY A 88 1.456 -3.860 -5.620 1.00 0.00 C ATOM 1312 O GLY A 88 1.070 -4.830 -6.271 1.00 0.00 O ATOM 0 H GLY A 88 1.246 -0.767 -4.787 1.00 0.00 H new ATOM 0 HA2 GLY A 88 0.191 -2.501 -6.684 1.00 0.00 H new ATOM 0 HA3 GLY A 88 1.861 -1.983 -6.565 1.00 0.00 H new ATOM 1316 N MET A 89 2.241 -3.969 -4.553 1.00 0.00 N ATOM 1317 CA MET A 89 2.703 -5.267 -4.075 1.00 0.00 C ATOM 1318 C MET A 89 1.619 -5.963 -3.258 1.00 0.00 C ATOM 1319 O MET A 89 1.602 -7.189 -3.148 1.00 0.00 O ATOM 1320 CB MET A 89 3.969 -5.104 -3.230 1.00 0.00 C ATOM 1321 CG MET A 89 3.758 -4.273 -1.976 1.00 0.00 C ATOM 1322 SD MET A 89 5.056 -4.525 -0.750 1.00 0.00 S ATOM 1323 CE MET A 89 6.211 -3.237 -1.211 1.00 0.00 C ATOM 0 H MET A 89 2.570 -3.175 -4.004 1.00 0.00 H new ATOM 0 HA MET A 89 2.932 -5.885 -4.943 1.00 0.00 H new ATOM 0 HB2 MET A 89 4.336 -6.090 -2.945 1.00 0.00 H new ATOM 0 HB3 MET A 89 4.745 -4.639 -3.838 1.00 0.00 H new ATOM 0 HG2 MET A 89 3.719 -3.218 -2.246 1.00 0.00 H new ATOM 0 HG3 MET A 89 2.793 -4.525 -1.536 1.00 0.00 H new ATOM 0 HE1 MET A 89 6.580 -2.741 -0.313 1.00 0.00 H new ATOM 0 HE2 MET A 89 7.048 -3.676 -1.753 1.00 0.00 H new ATOM 0 HE3 MET A 89 5.709 -2.509 -1.848 1.00 0.00 H new ATOM 1333 N VAL A 90 0.717 -5.173 -2.686 1.00 0.00 N ATOM 1334 CA VAL A 90 -0.371 -5.712 -1.880 1.00 0.00 C ATOM 1335 C VAL A 90 -1.341 -6.521 -2.735 1.00 0.00 C ATOM 1336 O VAL A 90 -1.617 -7.686 -2.447 1.00 0.00 O ATOM 1337 CB VAL A 90 -1.149 -4.592 -1.163 1.00 0.00 C ATOM 1338 CG1 VAL A 90 -2.450 -5.129 -0.587 1.00 0.00 C ATOM 1339 CG2 VAL A 90 -0.293 -3.964 -0.073 1.00 0.00 C ATOM 0 H VAL A 90 0.718 -4.156 -2.766 1.00 0.00 H new ATOM 0 HA VAL A 90 0.083 -6.364 -1.134 1.00 0.00 H new ATOM 0 HB VAL A 90 -1.394 -3.820 -1.892 1.00 0.00 H new ATOM 0 HG11 VAL A 90 -2.985 -4.323 -0.085 1.00 0.00 H new ATOM 0 HG12 VAL A 90 -3.067 -5.528 -1.392 1.00 0.00 H new ATOM 0 HG13 VAL A 90 -2.231 -5.921 0.129 1.00 0.00 H new ATOM 0 HG21 VAL A 90 -0.858 -3.175 0.424 1.00 0.00 H new ATOM 0 HG22 VAL A 90 -0.016 -4.726 0.656 1.00 0.00 H new ATOM 0 HG23 VAL A 90 0.608 -3.541 -0.517 1.00 0.00 H new ATOM 1349 N LYS A 91 -1.854 -5.896 -3.789 1.00 0.00 N ATOM 1350 CA LYS A 91 -2.792 -6.557 -4.689 1.00 0.00 C ATOM 1351 C LYS A 91 -2.132 -7.741 -5.389 1.00 0.00 C ATOM 1352 O LYS A 91 -2.684 -8.841 -5.422 1.00 0.00 O ATOM 1353 CB LYS A 91 -3.317 -5.565 -5.728 1.00 0.00 C ATOM 1354 CG LYS A 91 -2.220 -4.866 -6.513 1.00 0.00 C ATOM 1355 CD LYS A 91 -2.656 -3.486 -6.974 1.00 0.00 C ATOM 1356 CE LYS A 91 -1.976 -3.093 -8.276 1.00 0.00 C ATOM 1357 NZ LYS A 91 -2.461 -3.910 -9.424 1.00 0.00 N ATOM 0 H LYS A 91 -1.636 -4.932 -4.041 1.00 0.00 H new ATOM 0 HA LYS A 91 -3.627 -6.928 -4.095 1.00 0.00 H new ATOM 0 HB2 LYS A 91 -3.970 -6.092 -6.424 1.00 0.00 H new ATOM 0 HB3 LYS A 91 -3.927 -4.814 -5.225 1.00 0.00 H new ATOM 0 HG2 LYS A 91 -1.328 -4.778 -5.893 1.00 0.00 H new ATOM 0 HG3 LYS A 91 -1.949 -5.471 -7.378 1.00 0.00 H new ATOM 0 HD2 LYS A 91 -3.738 -3.471 -7.108 1.00 0.00 H new ATOM 0 HD3 LYS A 91 -2.420 -2.752 -6.203 1.00 0.00 H new ATOM 0 HE2 LYS A 91 -2.160 -2.038 -8.478 1.00 0.00 H new ATOM 0 HE3 LYS A 91 -0.898 -3.215 -8.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 -2.282 -3.401 -10.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 -1.958 -4.820 -9.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 -3.482 -4.080 -9.322 1.00 0.00 H new ATOM 1371 N ASP A 92 -0.948 -7.509 -5.944 1.00 0.00 N ATOM 1372 CA ASP A 92 -0.211 -8.557 -6.641 1.00 0.00 C ATOM 1373 C ASP A 92 0.049 -9.743 -5.719 1.00 0.00 C ATOM 1374 O ASP A 92 -0.071 -10.899 -6.126 1.00 0.00 O ATOM 1375 CB ASP A 92 1.114 -8.010 -7.175 1.00 0.00 C ATOM 1376 CG ASP A 92 1.798 -8.975 -8.125 1.00 0.00 C ATOM 1377 OD1 ASP A 92 1.160 -9.382 -9.117 1.00 0.00 O ATOM 1378 OD2 ASP A 92 2.971 -9.323 -7.873 1.00 0.00 O ATOM 0 H ASP A 92 -0.478 -6.604 -5.925 1.00 0.00 H new ATOM 0 HA ASP A 92 -0.818 -8.898 -7.479 1.00 0.00 H new ATOM 0 HB2 ASP A 92 0.933 -7.066 -7.689 1.00 0.00 H new ATOM 0 HB3 ASP A 92 1.779 -7.796 -6.338 1.00 0.00 H new ATOM 1383 N LEU A 93 0.409 -9.449 -4.473 1.00 0.00 N ATOM 1384 CA LEU A 93 0.688 -10.492 -3.491 1.00 0.00 C ATOM 1385 C LEU A 93 -0.510 -11.422 -3.330 1.00 0.00 C ATOM 1386 O LEU A 93 -0.392 -12.637 -3.495 1.00 0.00 O ATOM 1387 CB LEU A 93 1.047 -9.866 -2.143 1.00 0.00 C ATOM 1388 CG LEU A 93 2.524 -9.531 -1.932 1.00 0.00 C ATOM 1389 CD1 LEU A 93 2.692 -8.569 -0.766 1.00 0.00 C ATOM 1390 CD2 LEU A 93 3.332 -10.800 -1.699 1.00 0.00 C ATOM 0 H LEU A 93 0.514 -8.498 -4.120 1.00 0.00 H new ATOM 0 HA LEU A 93 1.534 -11.078 -3.849 1.00 0.00 H new ATOM 0 HB2 LEU A 93 0.467 -8.951 -2.024 1.00 0.00 H new ATOM 0 HB3 LEU A 93 0.733 -10.548 -1.353 1.00 0.00 H new ATOM 0 HG LEU A 93 2.899 -9.046 -2.834 1.00 0.00 H new ATOM 0 HD11 LEU A 93 3.750 -8.342 -0.631 1.00 0.00 H new ATOM 0 HD12 LEU A 93 2.147 -7.648 -0.973 1.00 0.00 H new ATOM 0 HD13 LEU A 93 2.300 -9.026 0.142 1.00 0.00 H new ATOM 0 HD21 LEU A 93 4.381 -10.542 -1.551 1.00 0.00 H new ATOM 0 HD22 LEU A 93 2.956 -11.313 -0.814 1.00 0.00 H new ATOM 0 HD23 LEU A 93 3.239 -11.455 -2.565 1.00 0.00 H new ATOM 1402 N ILE A 94 -1.662 -10.844 -3.007 1.00 0.00 N ATOM 1403 CA ILE A 94 -2.883 -11.621 -2.827 1.00 0.00 C ATOM 1404 C ILE A 94 -3.289 -12.316 -4.123 1.00 0.00 C ATOM 1405 O ILE A 94 -3.672 -13.484 -4.119 1.00 0.00 O ATOM 1406 CB ILE A 94 -4.047 -10.737 -2.344 1.00 0.00 C ATOM 1407 CG1 ILE A 94 -3.760 -10.198 -0.942 1.00 0.00 C ATOM 1408 CG2 ILE A 94 -5.350 -11.523 -2.359 1.00 0.00 C ATOM 1409 CD1 ILE A 94 -4.418 -8.865 -0.661 1.00 0.00 C ATOM 0 H ILE A 94 -1.776 -9.840 -2.865 1.00 0.00 H new ATOM 0 HA ILE A 94 -2.670 -12.372 -2.067 1.00 0.00 H new ATOM 0 HB ILE A 94 -4.147 -9.891 -3.024 1.00 0.00 H new ATOM 0 HG12 ILE A 94 -4.101 -10.925 -0.205 1.00 0.00 H new ATOM 0 HG13 ILE A 94 -2.682 -10.096 -0.814 1.00 0.00 H new ATOM 0 HG21 ILE A 94 -6.164 -10.885 -2.015 1.00 0.00 H new ATOM 0 HG22 ILE A 94 -5.559 -11.862 -3.374 1.00 0.00 H new ATOM 0 HG23 ILE A 94 -5.262 -12.386 -1.699 1.00 0.00 H new ATOM 0 HD11 ILE A 94 -4.171 -8.544 0.351 1.00 0.00 H new ATOM 0 HD12 ILE A 94 -4.058 -8.124 -1.375 1.00 0.00 H new ATOM 0 HD13 ILE A 94 -5.499 -8.966 -0.756 1.00 0.00 H new ATOM 1421 N ASN A 95 -3.199 -11.588 -5.231 1.00 0.00 N ATOM 1422 CA ASN A 95 -3.556 -12.134 -6.536 1.00 0.00 C ATOM 1423 C ASN A 95 -2.731 -13.378 -6.849 1.00 0.00 C ATOM 1424 O ASN A 95 -3.256 -14.376 -7.342 1.00 0.00 O ATOM 1425 CB ASN A 95 -3.349 -11.082 -7.626 1.00 0.00 C ATOM 1426 CG ASN A 95 -4.581 -10.226 -7.847 1.00 0.00 C ATOM 1427 OD1 ASN A 95 -5.586 -10.693 -8.384 1.00 0.00 O ATOM 1428 ND2 ASN A 95 -4.509 -8.966 -7.433 1.00 0.00 N ATOM 0 H ASN A 95 -2.882 -10.619 -5.252 1.00 0.00 H new ATOM 0 HA ASN A 95 -4.609 -12.416 -6.509 1.00 0.00 H new ATOM 0 HB2 ASN A 95 -2.510 -10.442 -7.354 1.00 0.00 H new ATOM 0 HB3 ASN A 95 -3.083 -11.578 -8.559 1.00 0.00 H new ATOM 0 HD21 ASN A 95 -5.307 -8.343 -7.555 1.00 0.00 H new ATOM 0 HD22 ASN A 95 -3.656 -8.622 -6.993 1.00 0.00 H new