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 56 MET CE :methyl -111:sc= -0.113 (180deg=-2.24!) USER MOD Set 1.2: A 85 GLN : amide:sc= 0 K(o=-0.11,f=-2!) USER MOD Set 2.1: A 35 SER OG : rot -20:sc= -0.0347! USER MOD Set 2.2: A 38 HIS : no HD1:sc= -4.8! C(o=-4.8!,f=-6.4!) USER MOD Single : A 27 THR OG1 : rot 30:sc= -0.511 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 150:sc=-0.00355 USER MOD Single : A 48 ASN : amide:sc= -0.108 K(o=-0.11,f=-0.76) USER MOD Single : A 51 LYS NZ :NH3+ 156:sc= -0.143 (180deg=-0.521) USER MOD Single : A 53 THR OG1 : rot 7:sc= 0.644 USER MOD Single : A 54 GLN : amide:sc= -0.0171 X(o=-0.017,f=0) USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 HIS : no HD1:sc= -0.162 X(o=-0.16,f=-0.37) USER MOD Single : A 64 THR OG1 : rot -73:sc= 1.27 USER MOD Single : A 69 LYS NZ :NH3+ -163:sc= 0.364 (180deg=-0.524) USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 76 THR OG1 : rot 180:sc= 0 USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD Single : A 83 GLN : amide:sc= -0.25 K(o=-0.25,f=-1.5) USER MOD Single : A 89 MET CE :methyl -154:sc= -1.71! (180deg=-2.83!) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 ASN : amide:sc= -3.08! C(o=-3.1!,f=-6.9!) USER MOD ----------------------------------------------------------------- ATOM 357 N THR A 27 1.176 15.233 5.933 1.00 0.00 N ATOM 358 CA THR A 27 0.038 14.409 5.546 1.00 0.00 C ATOM 359 C THR A 27 0.212 12.971 6.024 1.00 0.00 C ATOM 360 O THR A 27 1.207 12.318 5.708 1.00 0.00 O ATOM 361 CB THR A 27 -0.162 14.409 4.019 1.00 0.00 C ATOM 362 OG1 THR A 27 -0.442 15.738 3.561 1.00 0.00 O ATOM 363 CG2 THR A 27 -1.300 13.481 3.622 1.00 0.00 C ATOM 0 HA THR A 27 -0.842 14.843 6.021 1.00 0.00 H new ATOM 0 HB THR A 27 0.757 14.051 3.555 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.003 16.386 4.150 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.422 13.498 2.539 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.071 12.466 3.946 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.223 13.814 4.096 1.00 0.00 H new ATOM 371 N VAL A 28 -0.761 12.484 6.787 1.00 0.00 N ATOM 372 CA VAL A 28 -0.717 11.124 7.306 1.00 0.00 C ATOM 373 C VAL A 28 -1.887 10.297 6.786 1.00 0.00 C ATOM 374 O VAL A 28 -3.036 10.521 7.168 1.00 0.00 O ATOM 375 CB VAL A 28 -0.737 11.110 8.846 1.00 0.00 C ATOM 376 CG1 VAL A 28 -0.688 9.683 9.369 1.00 0.00 C ATOM 377 CG2 VAL A 28 0.418 11.930 9.402 1.00 0.00 C ATOM 0 H VAL A 28 -1.590 13.012 7.059 1.00 0.00 H new ATOM 0 HA VAL A 28 0.217 10.684 6.958 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.670 11.563 9.183 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.703 9.694 10.459 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -1.552 9.130 9.000 1.00 0.00 H new ATOM 0 HG13 VAL A 28 0.226 9.200 9.024 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.388 11.909 10.491 1.00 0.00 H new ATOM 0 HG22 VAL A 28 1.362 11.509 9.057 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.332 12.960 9.057 1.00 0.00 H new ATOM 387 N SER A 29 -1.588 9.340 5.913 1.00 0.00 N ATOM 388 CA SER A 29 -2.617 8.482 5.337 1.00 0.00 C ATOM 389 C SER A 29 -2.308 7.011 5.604 1.00 0.00 C ATOM 390 O SER A 29 -1.176 6.652 5.925 1.00 0.00 O ATOM 391 CB SER A 29 -2.730 8.727 3.831 1.00 0.00 C ATOM 392 OG SER A 29 -3.912 8.145 3.309 1.00 0.00 O ATOM 0 H SER A 29 -0.642 9.139 5.589 1.00 0.00 H new ATOM 0 HA SER A 29 -3.568 8.727 5.810 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.730 9.799 3.632 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.860 8.309 3.325 1.00 0.00 H new ATOM 0 HG SER A 29 -3.963 8.316 2.345 1.00 0.00 H new ATOM 398 N SER A 30 -3.325 6.166 5.466 1.00 0.00 N ATOM 399 CA SER A 30 -3.165 4.735 5.695 1.00 0.00 C ATOM 400 C SER A 30 -3.552 3.939 4.452 1.00 0.00 C ATOM 401 O SER A 30 -4.333 4.404 3.622 1.00 0.00 O ATOM 402 CB SER A 30 -4.015 4.290 6.886 1.00 0.00 C ATOM 403 OG SER A 30 -3.336 4.515 8.110 1.00 0.00 O ATOM 0 H SER A 30 -4.268 6.448 5.197 1.00 0.00 H new ATOM 0 HA SER A 30 -2.115 4.542 5.915 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.960 4.833 6.886 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.256 3.231 6.789 1.00 0.00 H new ATOM 0 HG SER A 30 -3.989 4.692 8.819 1.00 0.00 H new ATOM 409 N VAL A 31 -3.003 2.736 4.333 1.00 0.00 N ATOM 410 CA VAL A 31 -3.291 1.872 3.193 1.00 0.00 C ATOM 411 C VAL A 31 -3.853 0.530 3.648 1.00 0.00 C ATOM 412 O VAL A 31 -3.210 -0.199 4.402 1.00 0.00 O ATOM 413 CB VAL A 31 -2.032 1.628 2.342 1.00 0.00 C ATOM 414 CG1 VAL A 31 -2.312 0.598 1.258 1.00 0.00 C ATOM 415 CG2 VAL A 31 -1.538 2.932 1.735 1.00 0.00 C ATOM 0 H VAL A 31 -2.355 2.336 5.012 1.00 0.00 H new ATOM 0 HA VAL A 31 -4.036 2.387 2.586 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.248 1.235 2.989 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.411 0.438 0.666 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.615 -0.342 1.719 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.112 0.959 0.611 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.647 2.740 1.137 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.317 3.356 1.101 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.296 3.635 2.532 1.00 0.00 H new ATOM 425 N ALA A 32 -5.056 0.211 3.183 1.00 0.00 N ATOM 426 CA ALA A 32 -5.705 -1.045 3.541 1.00 0.00 C ATOM 427 C ALA A 32 -4.848 -2.239 3.133 1.00 0.00 C ATOM 428 O ALA A 32 -4.793 -2.604 1.959 1.00 0.00 O ATOM 429 CB ALA A 32 -7.079 -1.133 2.894 1.00 0.00 C ATOM 0 H ALA A 32 -5.601 0.804 2.558 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.825 -1.069 4.624 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.551 -2.076 3.170 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.697 -0.303 3.237 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.975 -1.083 1.810 1.00 0.00 H new ATOM 435 N ALA A 33 -4.182 -2.845 4.111 1.00 0.00 N ATOM 436 CA ALA A 33 -3.329 -3.999 3.852 1.00 0.00 C ATOM 437 C ALA A 33 -3.428 -5.017 4.984 1.00 0.00 C ATOM 438 O ALA A 33 -3.535 -4.667 6.159 1.00 0.00 O ATOM 439 CB ALA A 33 -1.886 -3.557 3.661 1.00 0.00 C ATOM 0 H ALA A 33 -4.217 -2.556 5.089 1.00 0.00 H new ATOM 0 HA ALA A 33 -3.674 -4.478 2.935 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.261 -4.429 3.469 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -1.824 -2.872 2.815 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.538 -3.053 4.562 1.00 0.00 H new ATOM 445 N PRO A 34 -3.391 -6.308 4.623 1.00 0.00 N ATOM 446 CA PRO A 34 -3.475 -7.404 5.594 1.00 0.00 C ATOM 447 C PRO A 34 -2.223 -7.509 6.459 1.00 0.00 C ATOM 448 O PRO A 34 -1.277 -6.739 6.294 1.00 0.00 O ATOM 449 CB PRO A 34 -3.621 -8.648 4.714 1.00 0.00 C ATOM 450 CG PRO A 34 -2.996 -8.268 3.414 1.00 0.00 C ATOM 451 CD PRO A 34 -3.264 -6.799 3.240 1.00 0.00 C ATOM 0 HA PRO A 34 -4.296 -7.263 6.297 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.120 -9.508 5.158 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.668 -8.921 4.585 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.925 -8.471 3.422 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -3.424 -8.843 2.593 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.451 -6.302 2.711 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.173 -6.622 2.666 1.00 0.00 H new ATOM 459 N SER A 35 -2.226 -8.466 7.381 1.00 0.00 N ATOM 460 CA SER A 35 -1.091 -8.669 8.275 1.00 0.00 C ATOM 461 C SER A 35 -0.557 -10.092 8.160 1.00 0.00 C ATOM 462 O SER A 35 0.577 -10.375 8.547 1.00 0.00 O ATOM 463 CB SER A 35 -1.497 -8.379 9.722 1.00 0.00 C ATOM 464 OG SER A 35 -0.454 -8.715 10.620 1.00 0.00 O ATOM 0 H SER A 35 -3.001 -9.113 7.529 1.00 0.00 H new ATOM 0 HA SER A 35 -0.300 -7.979 7.981 1.00 0.00 H new ATOM 0 HB2 SER A 35 -1.747 -7.323 9.828 1.00 0.00 H new ATOM 0 HB3 SER A 35 -2.394 -8.946 9.972 1.00 0.00 H new ATOM 0 HG SER A 35 0.159 -9.345 10.188 1.00 0.00 H new ATOM 470 N TRP A 36 -1.381 -10.985 7.625 1.00 0.00 N ATOM 471 CA TRP A 36 -0.992 -12.381 7.458 1.00 0.00 C ATOM 472 C TRP A 36 0.162 -12.510 6.471 1.00 0.00 C ATOM 473 O TRP A 36 0.851 -13.530 6.436 1.00 0.00 O ATOM 474 CB TRP A 36 -2.185 -13.211 6.979 1.00 0.00 C ATOM 475 CG TRP A 36 -2.774 -12.715 5.693 1.00 0.00 C ATOM 476 CD1 TRP A 36 -3.763 -11.784 5.550 1.00 0.00 C ATOM 477 CD2 TRP A 36 -2.415 -13.128 4.370 1.00 0.00 C ATOM 478 NE1 TRP A 36 -4.038 -11.593 4.218 1.00 0.00 N ATOM 479 CE2 TRP A 36 -3.224 -12.404 3.473 1.00 0.00 C ATOM 480 CE3 TRP A 36 -1.485 -14.036 3.856 1.00 0.00 C ATOM 481 CZ2 TRP A 36 -3.132 -12.563 2.094 1.00 0.00 C ATOM 482 CZ3 TRP A 36 -1.394 -14.193 2.487 1.00 0.00 C ATOM 483 CH2 TRP A 36 -2.213 -13.459 1.617 1.00 0.00 C ATOM 0 H TRP A 36 -2.323 -10.768 7.299 1.00 0.00 H new ATOM 0 HA TRP A 36 -0.661 -12.758 8.426 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -1.870 -14.247 6.851 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -2.956 -13.205 7.750 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -4.256 -11.273 6.364 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -4.736 -10.950 3.844 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -0.849 -14.605 4.518 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -3.763 -11.999 1.423 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -0.680 -14.893 2.079 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -2.117 -13.603 0.551 1.00 0.00 H new ATOM 494 N LEU A 37 0.368 -11.472 5.668 1.00 0.00 N ATOM 495 CA LEU A 37 1.440 -11.469 4.680 1.00 0.00 C ATOM 496 C LEU A 37 2.504 -10.434 5.033 1.00 0.00 C ATOM 497 O LEU A 37 3.151 -9.869 4.152 1.00 0.00 O ATOM 498 CB LEU A 37 0.876 -11.181 3.287 1.00 0.00 C ATOM 499 CG LEU A 37 -0.071 -9.986 3.180 1.00 0.00 C ATOM 500 CD1 LEU A 37 0.715 -8.685 3.123 1.00 0.00 C ATOM 501 CD2 LEU A 37 -0.968 -10.123 1.959 1.00 0.00 C ATOM 0 H LEU A 37 -0.194 -10.621 5.682 1.00 0.00 H new ATOM 0 HA LEU A 37 1.904 -12.455 4.681 1.00 0.00 H new ATOM 0 HB2 LEU A 37 1.711 -11.019 2.605 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.348 -12.069 2.940 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.702 -9.967 4.069 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.024 -7.845 3.047 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.314 -8.582 4.028 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.372 -8.694 2.253 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -1.635 -9.263 1.899 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.354 -10.169 1.060 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.559 -11.035 2.042 1.00 0.00 H new ATOM 513 N HIS A 38 2.681 -10.194 6.328 1.00 0.00 N ATOM 514 CA HIS A 38 3.669 -9.229 6.798 1.00 0.00 C ATOM 515 C HIS A 38 5.085 -9.766 6.608 1.00 0.00 C ATOM 516 O HIS A 38 6.032 -8.997 6.440 1.00 0.00 O ATOM 517 CB HIS A 38 3.430 -8.900 8.272 1.00 0.00 C ATOM 518 CG HIS A 38 2.453 -7.785 8.486 1.00 0.00 C ATOM 519 ND1 HIS A 38 2.045 -7.370 9.735 1.00 0.00 N ATOM 520 CD2 HIS A 38 1.803 -6.994 7.598 1.00 0.00 C ATOM 521 CE1 HIS A 38 1.185 -6.375 9.609 1.00 0.00 C ATOM 522 NE2 HIS A 38 1.022 -6.128 8.321 1.00 0.00 N ATOM 0 H HIS A 38 2.154 -10.654 7.070 1.00 0.00 H new ATOM 0 HA HIS A 38 3.562 -8.319 6.208 1.00 0.00 H new ATOM 0 HB2 HIS A 38 3.067 -9.793 8.781 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.380 -8.633 8.735 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.885 -7.037 6.522 1.00 0.00 H new ATOM 0 HE1 HIS A 38 0.699 -5.853 10.420 1.00 0.00 H new ATOM 0 HE2 HIS A 38 0.414 -5.410 7.928 1.00 0.00 H new ATOM 530 N ARG A 39 5.220 -11.087 6.636 1.00 0.00 N ATOM 531 CA ARG A 39 6.521 -11.726 6.469 1.00 0.00 C ATOM 532 C ARG A 39 7.029 -11.558 5.040 1.00 0.00 C ATOM 533 O ARG A 39 8.231 -11.426 4.809 1.00 0.00 O ATOM 534 CB ARG A 39 6.432 -13.211 6.820 1.00 0.00 C ATOM 535 CG ARG A 39 5.753 -13.484 8.152 1.00 0.00 C ATOM 536 CD ARG A 39 6.757 -13.498 9.295 1.00 0.00 C ATOM 537 NE ARG A 39 6.103 -13.423 10.599 1.00 0.00 N ATOM 538 CZ ARG A 39 6.741 -13.585 11.752 1.00 0.00 C ATOM 539 NH1 ARG A 39 8.045 -13.830 11.763 1.00 0.00 N ATOM 540 NH2 ARG A 39 6.076 -13.503 12.898 1.00 0.00 N ATOM 0 H ARG A 39 4.445 -11.736 6.773 1.00 0.00 H new ATOM 0 HA ARG A 39 7.226 -11.242 7.146 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.887 -13.730 6.031 1.00 0.00 H new ATOM 0 HB3 ARG A 39 7.438 -13.631 6.842 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.997 -12.722 8.339 1.00 0.00 H new ATOM 0 HG3 ARG A 39 5.236 -14.442 8.109 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.355 -14.408 9.241 1.00 0.00 H new ATOM 0 HD3 ARG A 39 7.443 -12.658 9.185 1.00 0.00 H new ATOM 0 HE ARG A 39 5.101 -13.236 10.625 1.00 0.00 H new ATOM 0 HH11 ARG A 39 8.559 -13.894 10.884 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.533 -13.954 12.650 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.073 -13.315 12.894 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.568 -13.628 13.783 1.00 0.00 H new ATOM 554 N PHE A 40 6.105 -11.566 4.084 1.00 0.00 N ATOM 555 CA PHE A 40 6.459 -11.416 2.678 1.00 0.00 C ATOM 556 C PHE A 40 6.499 -9.944 2.280 1.00 0.00 C ATOM 557 O PHE A 40 7.342 -9.527 1.486 1.00 0.00 O ATOM 558 CB PHE A 40 5.459 -12.168 1.796 1.00 0.00 C ATOM 559 CG PHE A 40 5.809 -13.614 1.592 1.00 0.00 C ATOM 560 CD1 PHE A 40 6.883 -13.974 0.793 1.00 0.00 C ATOM 561 CD2 PHE A 40 5.066 -14.612 2.199 1.00 0.00 C ATOM 562 CE1 PHE A 40 7.207 -15.304 0.603 1.00 0.00 C ATOM 563 CE2 PHE A 40 5.385 -15.945 2.013 1.00 0.00 C ATOM 564 CZ PHE A 40 6.457 -16.291 1.215 1.00 0.00 C ATOM 0 H PHE A 40 5.106 -11.675 4.258 1.00 0.00 H new ATOM 0 HA PHE A 40 7.453 -11.840 2.532 1.00 0.00 H new ATOM 0 HB2 PHE A 40 4.468 -12.102 2.246 1.00 0.00 H new ATOM 0 HB3 PHE A 40 5.401 -11.676 0.825 1.00 0.00 H new ATOM 0 HD1 PHE A 40 7.473 -13.207 0.314 1.00 0.00 H new ATOM 0 HD2 PHE A 40 4.227 -14.347 2.825 1.00 0.00 H new ATOM 0 HE1 PHE A 40 8.045 -15.572 -0.023 1.00 0.00 H new ATOM 0 HE2 PHE A 40 4.796 -16.714 2.491 1.00 0.00 H new ATOM 0 HZ PHE A 40 6.709 -17.331 1.069 1.00 0.00 H new ATOM 574 N ILE A 41 5.579 -9.162 2.838 1.00 0.00 N ATOM 575 CA ILE A 41 5.510 -7.737 2.542 1.00 0.00 C ATOM 576 C ILE A 41 6.749 -7.008 3.049 1.00 0.00 C ATOM 577 O ILE A 41 7.246 -6.084 2.405 1.00 0.00 O ATOM 578 CB ILE A 41 4.258 -7.093 3.168 1.00 0.00 C ATOM 579 CG1 ILE A 41 3.851 -5.846 2.380 1.00 0.00 C ATOM 580 CG2 ILE A 41 4.515 -6.744 4.627 1.00 0.00 C ATOM 581 CD1 ILE A 41 2.425 -5.408 2.634 1.00 0.00 C ATOM 0 H ILE A 41 4.873 -9.492 3.496 1.00 0.00 H new ATOM 0 HA ILE A 41 5.455 -7.643 1.457 1.00 0.00 H new ATOM 0 HB ILE A 41 3.438 -7.810 3.125 1.00 0.00 H new ATOM 0 HG12 ILE A 41 4.525 -5.028 2.636 1.00 0.00 H new ATOM 0 HG13 ILE A 41 3.978 -6.042 1.315 1.00 0.00 H new ATOM 0 HG21 ILE A 41 3.621 -6.290 5.055 1.00 0.00 H new ATOM 0 HG22 ILE A 41 4.762 -7.650 5.180 1.00 0.00 H new ATOM 0 HG23 ILE A 41 5.346 -6.041 4.692 1.00 0.00 H new ATOM 0 HD11 ILE A 41 2.207 -4.519 2.042 1.00 0.00 H new ATOM 0 HD12 ILE A 41 1.742 -6.209 2.351 1.00 0.00 H new ATOM 0 HD13 ILE A 41 2.297 -5.180 3.692 1.00 0.00 H new ATOM 593 N ILE A 42 7.246 -7.430 4.207 1.00 0.00 N ATOM 594 CA ILE A 42 8.429 -6.821 4.800 1.00 0.00 C ATOM 595 C ILE A 42 9.704 -7.350 4.151 1.00 0.00 C ATOM 596 O ILE A 42 10.583 -6.580 3.767 1.00 0.00 O ATOM 597 CB ILE A 42 8.494 -7.075 6.317 1.00 0.00 C ATOM 598 CG1 ILE A 42 7.272 -6.471 7.011 1.00 0.00 C ATOM 599 CG2 ILE A 42 9.778 -6.499 6.896 1.00 0.00 C ATOM 600 CD1 ILE A 42 7.076 -6.965 8.427 1.00 0.00 C ATOM 0 H ILE A 42 6.846 -8.193 4.754 1.00 0.00 H new ATOM 0 HA ILE A 42 8.353 -5.748 4.624 1.00 0.00 H new ATOM 0 HB ILE A 42 8.491 -8.151 6.490 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.371 -5.386 7.024 1.00 0.00 H new ATOM 0 HG13 ILE A 42 6.381 -6.703 6.427 1.00 0.00 H new ATOM 0 HG21 ILE A 42 9.809 -6.687 7.969 1.00 0.00 H new ATOM 0 HG22 ILE A 42 10.636 -6.973 6.420 1.00 0.00 H new ATOM 0 HG23 ILE A 42 9.809 -5.425 6.714 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.192 -6.495 8.857 1.00 0.00 H new ATOM 0 HD12 ILE A 42 6.945 -8.047 8.420 1.00 0.00 H new ATOM 0 HD13 ILE A 42 7.950 -6.709 9.026 1.00 0.00 H new ATOM 612 N GLY A 43 9.794 -8.671 4.029 1.00 0.00 N ATOM 613 CA GLY A 43 10.964 -9.282 3.425 1.00 0.00 C ATOM 614 C GLY A 43 11.986 -9.720 4.454 1.00 0.00 C ATOM 615 O GLY A 43 11.845 -9.432 5.643 1.00 0.00 O ATOM 0 H GLY A 43 9.078 -9.329 4.337 1.00 0.00 H new ATOM 0 HA2 GLY A 43 10.655 -10.144 2.834 1.00 0.00 H new ATOM 0 HA3 GLY A 43 11.426 -8.573 2.738 1.00 0.00 H new ATOM 687 N ASN A 48 12.470 -5.366 1.735 1.00 0.00 N ATOM 688 CA ASN A 48 11.495 -4.663 0.909 1.00 0.00 C ATOM 689 C ASN A 48 11.208 -3.274 1.469 1.00 0.00 C ATOM 690 O ASN A 48 11.143 -2.293 0.726 1.00 0.00 O ATOM 691 CB ASN A 48 10.198 -5.468 0.818 1.00 0.00 C ATOM 692 CG ASN A 48 10.439 -6.914 0.431 1.00 0.00 C ATOM 693 OD1 ASN A 48 11.488 -7.254 -0.116 1.00 0.00 O ATOM 694 ND2 ASN A 48 9.468 -7.772 0.715 1.00 0.00 N ATOM 0 HA ASN A 48 11.916 -4.551 -0.090 1.00 0.00 H new ATOM 0 HB2 ASN A 48 9.684 -5.433 1.779 1.00 0.00 H new ATOM 0 HB3 ASN A 48 9.537 -5.004 0.086 1.00 0.00 H new ATOM 0 HD21 ASN A 48 9.574 -8.759 0.479 1.00 0.00 H new ATOM 0 HD22 ASN A 48 8.615 -7.445 1.169 1.00 0.00 H new ATOM 701 N LEU A 49 11.036 -3.197 2.784 1.00 0.00 N ATOM 702 CA LEU A 49 10.756 -1.927 3.446 1.00 0.00 C ATOM 703 C LEU A 49 11.912 -0.950 3.262 1.00 0.00 C ATOM 704 O LEU A 49 11.714 0.190 2.844 1.00 0.00 O ATOM 705 CB LEU A 49 10.495 -2.153 4.936 1.00 0.00 C ATOM 706 CG LEU A 49 9.078 -2.585 5.312 1.00 0.00 C ATOM 707 CD1 LEU A 49 8.992 -2.902 6.797 1.00 0.00 C ATOM 708 CD2 LEU A 49 8.073 -1.506 4.936 1.00 0.00 C ATOM 0 H LEU A 49 11.085 -3.998 3.413 1.00 0.00 H new ATOM 0 HA LEU A 49 9.865 -1.496 2.989 1.00 0.00 H new ATOM 0 HB2 LEU A 49 11.191 -2.911 5.295 1.00 0.00 H new ATOM 0 HB3 LEU A 49 10.725 -1.230 5.469 1.00 0.00 H new ATOM 0 HG LEU A 49 8.835 -3.489 4.754 1.00 0.00 H new ATOM 0 HD11 LEU A 49 7.976 -3.208 7.046 1.00 0.00 H new ATOM 0 HD12 LEU A 49 9.683 -3.710 7.037 1.00 0.00 H new ATOM 0 HD13 LEU A 49 9.256 -2.016 7.374 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.070 -1.831 5.211 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.314 -0.584 5.466 1.00 0.00 H new ATOM 0 HD23 LEU A 49 8.115 -1.328 3.861 1.00 0.00 H new ATOM 720 N ALA A 50 13.120 -1.406 3.576 1.00 0.00 N ATOM 721 CA ALA A 50 14.310 -0.574 3.442 1.00 0.00 C ATOM 722 C ALA A 50 14.372 0.075 2.063 1.00 0.00 C ATOM 723 O ALA A 50 14.749 1.239 1.929 1.00 0.00 O ATOM 724 CB ALA A 50 15.563 -1.397 3.698 1.00 0.00 C ATOM 0 H ALA A 50 13.301 -2.347 3.925 1.00 0.00 H new ATOM 0 HA ALA A 50 14.254 0.220 4.187 1.00 0.00 H new ATOM 0 HB1 ALA A 50 16.443 -0.762 3.594 1.00 0.00 H new ATOM 0 HB2 ALA A 50 15.529 -1.808 4.707 1.00 0.00 H new ATOM 0 HB3 ALA A 50 15.617 -2.212 2.976 1.00 0.00 H new ATOM 730 N LYS A 51 14.003 -0.686 1.038 1.00 0.00 N ATOM 731 CA LYS A 51 14.016 -0.187 -0.331 1.00 0.00 C ATOM 732 C LYS A 51 13.154 1.065 -0.463 1.00 0.00 C ATOM 733 O LYS A 51 13.642 2.130 -0.841 1.00 0.00 O ATOM 734 CB LYS A 51 13.519 -1.266 -1.294 1.00 0.00 C ATOM 735 CG LYS A 51 14.605 -2.228 -1.744 1.00 0.00 C ATOM 736 CD LYS A 51 14.288 -2.831 -3.102 1.00 0.00 C ATOM 737 CE LYS A 51 14.674 -1.891 -4.233 1.00 0.00 C ATOM 738 NZ LYS A 51 16.146 -1.673 -4.296 1.00 0.00 N ATOM 0 H LYS A 51 13.691 -1.653 1.131 1.00 0.00 H new ATOM 0 HA LYS A 51 15.043 0.073 -0.586 1.00 0.00 H new ATOM 0 HB2 LYS A 51 12.721 -1.832 -0.812 1.00 0.00 H new ATOM 0 HB3 LYS A 51 13.084 -0.786 -2.171 1.00 0.00 H new ATOM 0 HG2 LYS A 51 15.560 -1.704 -1.791 1.00 0.00 H new ATOM 0 HG3 LYS A 51 14.715 -3.024 -1.008 1.00 0.00 H new ATOM 0 HD2 LYS A 51 14.820 -3.776 -3.215 1.00 0.00 H new ATOM 0 HD3 LYS A 51 13.223 -3.056 -3.162 1.00 0.00 H new ATOM 0 HE2 LYS A 51 14.327 -2.302 -5.181 1.00 0.00 H new ATOM 0 HE3 LYS A 51 14.171 -0.934 -4.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 16.414 -1.389 -5.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 16.415 -0.923 -3.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 16.638 -2.554 -4.045 1.00 0.00 H new ATOM 752 N ILE A 52 11.870 0.928 -0.147 1.00 0.00 N ATOM 753 CA ILE A 52 10.941 2.049 -0.228 1.00 0.00 C ATOM 754 C ILE A 52 11.495 3.275 0.490 1.00 0.00 C ATOM 755 O ILE A 52 11.689 4.329 -0.116 1.00 0.00 O ATOM 756 CB ILE A 52 9.571 1.688 0.377 1.00 0.00 C ATOM 757 CG1 ILE A 52 8.957 0.501 -0.367 1.00 0.00 C ATOM 758 CG2 ILE A 52 8.639 2.890 0.330 1.00 0.00 C ATOM 759 CD1 ILE A 52 7.744 -0.083 0.323 1.00 0.00 C ATOM 0 H ILE A 52 11.450 0.053 0.167 1.00 0.00 H new ATOM 0 HA ILE A 52 10.813 2.278 -1.286 1.00 0.00 H new ATOM 0 HB ILE A 52 9.714 1.404 1.420 1.00 0.00 H new ATOM 0 HG12 ILE A 52 8.676 0.818 -1.371 1.00 0.00 H new ATOM 0 HG13 ILE A 52 9.712 -0.278 -0.478 1.00 0.00 H new ATOM 0 HG21 ILE A 52 7.675 2.620 0.761 1.00 0.00 H new ATOM 0 HG22 ILE A 52 9.074 3.710 0.900 1.00 0.00 H new ATOM 0 HG23 ILE A 52 8.499 3.202 -0.705 1.00 0.00 H new ATOM 0 HD11 ILE A 52 7.361 -0.920 -0.261 1.00 0.00 H new ATOM 0 HD12 ILE A 52 8.024 -0.431 1.317 1.00 0.00 H new ATOM 0 HD13 ILE A 52 6.972 0.681 0.410 1.00 0.00 H new ATOM 771 N THR A 53 11.750 3.129 1.786 1.00 0.00 N ATOM 772 CA THR A 53 12.283 4.224 2.589 1.00 0.00 C ATOM 773 C THR A 53 13.521 4.830 1.938 1.00 0.00 C ATOM 774 O THR A 53 13.792 6.021 2.087 1.00 0.00 O ATOM 775 CB THR A 53 12.641 3.757 4.011 1.00 0.00 C ATOM 776 OG1 THR A 53 13.438 2.569 3.950 1.00 0.00 O ATOM 777 CG2 THR A 53 11.384 3.488 4.825 1.00 0.00 C ATOM 0 H THR A 53 11.596 2.263 2.303 1.00 0.00 H new ATOM 0 HA THR A 53 11.500 4.980 2.651 1.00 0.00 H new ATOM 0 HB THR A 53 13.208 4.550 4.498 1.00 0.00 H new ATOM 0 HG1 THR A 53 13.666 2.376 3.017 1.00 0.00 H new ATOM 0 HG21 THR A 53 11.662 3.159 5.826 1.00 0.00 H new ATOM 0 HG22 THR A 53 10.793 4.401 4.894 1.00 0.00 H new ATOM 0 HG23 THR A 53 10.795 2.711 4.338 1.00 0.00 H new ATOM 785 N GLN A 54 14.269 4.003 1.216 1.00 0.00 N ATOM 786 CA GLN A 54 15.480 4.458 0.542 1.00 0.00 C ATOM 787 C GLN A 54 15.159 5.545 -0.478 1.00 0.00 C ATOM 788 O GLN A 54 15.819 6.583 -0.519 1.00 0.00 O ATOM 789 CB GLN A 54 16.176 3.284 -0.149 1.00 0.00 C ATOM 790 CG GLN A 54 17.658 3.518 -0.399 1.00 0.00 C ATOM 791 CD GLN A 54 18.425 2.229 -0.607 1.00 0.00 C ATOM 792 OE1 GLN A 54 18.903 1.947 -1.707 1.00 0.00 O ATOM 793 NE2 GLN A 54 18.550 1.436 0.451 1.00 0.00 N ATOM 0 H GLN A 54 14.058 3.014 1.082 1.00 0.00 H new ATOM 0 HA GLN A 54 16.149 4.876 1.294 1.00 0.00 H new ATOM 0 HB2 GLN A 54 16.056 2.390 0.463 1.00 0.00 H new ATOM 0 HB3 GLN A 54 15.682 3.088 -1.101 1.00 0.00 H new ATOM 0 HG2 GLN A 54 17.779 4.154 -1.276 1.00 0.00 H new ATOM 0 HG3 GLN A 54 18.084 4.058 0.447 1.00 0.00 H new ATOM 0 HE21 GLN A 54 18.138 1.708 1.344 1.00 0.00 H new ATOM 0 HE22 GLN A 54 19.058 0.555 0.371 1.00 0.00 H new ATOM 802 N GLN A 55 14.142 5.301 -1.298 1.00 0.00 N ATOM 803 CA GLN A 55 13.735 6.259 -2.318 1.00 0.00 C ATOM 804 C GLN A 55 12.858 7.353 -1.718 1.00 0.00 C ATOM 805 O GLN A 55 12.854 8.488 -2.192 1.00 0.00 O ATOM 806 CB GLN A 55 12.984 5.548 -3.445 1.00 0.00 C ATOM 807 CG GLN A 55 12.608 6.466 -4.598 1.00 0.00 C ATOM 808 CD GLN A 55 13.789 6.801 -5.487 1.00 0.00 C ATOM 809 OE1 GLN A 55 14.343 7.899 -5.414 1.00 0.00 O ATOM 810 NE2 GLN A 55 14.181 5.856 -6.333 1.00 0.00 N ATOM 0 H GLN A 55 13.585 4.447 -1.276 1.00 0.00 H new ATOM 0 HA GLN A 55 14.634 6.722 -2.725 1.00 0.00 H new ATOM 0 HB2 GLN A 55 13.602 4.734 -3.825 1.00 0.00 H new ATOM 0 HB3 GLN A 55 12.078 5.098 -3.039 1.00 0.00 H new ATOM 0 HG2 GLN A 55 11.831 5.991 -5.197 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.185 7.388 -4.200 1.00 0.00 H new ATOM 0 HE21 GLN A 55 13.693 4.961 -6.360 1.00 0.00 H new ATOM 0 HE22 GLN A 55 14.970 6.025 -6.956 1.00 0.00 H new ATOM 819 N MET A 56 12.117 7.003 -0.672 1.00 0.00 N ATOM 820 CA MET A 56 11.237 7.957 -0.006 1.00 0.00 C ATOM 821 C MET A 56 11.504 7.987 1.495 1.00 0.00 C ATOM 822 O MET A 56 10.798 7.364 2.289 1.00 0.00 O ATOM 823 CB MET A 56 9.772 7.600 -0.268 1.00 0.00 C ATOM 824 CG MET A 56 9.316 7.907 -1.685 1.00 0.00 C ATOM 825 SD MET A 56 7.837 6.987 -2.153 1.00 0.00 S ATOM 826 CE MET A 56 8.556 5.652 -3.106 1.00 0.00 C ATOM 0 H MET A 56 12.108 6.067 -0.267 1.00 0.00 H new ATOM 0 HA MET A 56 11.441 8.947 -0.413 1.00 0.00 H new ATOM 0 HB2 MET A 56 9.624 6.538 -0.069 1.00 0.00 H new ATOM 0 HB3 MET A 56 9.142 8.146 0.434 1.00 0.00 H new ATOM 0 HG2 MET A 56 9.119 8.975 -1.776 1.00 0.00 H new ATOM 0 HG3 MET A 56 10.121 7.671 -2.381 1.00 0.00 H new ATOM 0 HE1 MET A 56 8.290 5.770 -4.156 1.00 0.00 H new ATOM 0 HE2 MET A 56 9.641 5.674 -3.002 1.00 0.00 H new ATOM 0 HE3 MET A 56 8.175 4.698 -2.741 1.00 0.00 H new ATOM 836 N PRO A 57 12.548 8.728 1.897 1.00 0.00 N ATOM 837 CA PRO A 57 12.931 8.857 3.306 1.00 0.00 C ATOM 838 C PRO A 57 11.921 9.668 4.110 1.00 0.00 C ATOM 839 O PRO A 57 11.642 9.359 5.268 1.00 0.00 O ATOM 840 CB PRO A 57 14.274 9.589 3.242 1.00 0.00 C ATOM 841 CG PRO A 57 14.235 10.343 1.957 1.00 0.00 C ATOM 842 CD PRO A 57 13.433 9.498 1.006 1.00 0.00 C ATOM 0 HA PRO A 57 12.980 7.889 3.805 1.00 0.00 H new ATOM 0 HB2 PRO A 57 14.399 10.261 4.091 1.00 0.00 H new ATOM 0 HB3 PRO A 57 15.108 8.888 3.264 1.00 0.00 H new ATOM 0 HG2 PRO A 57 13.775 11.322 2.093 1.00 0.00 H new ATOM 0 HG3 PRO A 57 15.241 10.514 1.574 1.00 0.00 H new ATOM 0 HD2 PRO A 57 12.864 10.110 0.306 1.00 0.00 H new ATOM 0 HD3 PRO A 57 14.072 8.845 0.412 1.00 0.00 H new ATOM 850 N LYS A 58 11.374 10.707 3.488 1.00 0.00 N ATOM 851 CA LYS A 58 10.392 11.562 4.145 1.00 0.00 C ATOM 852 C LYS A 58 9.146 10.769 4.523 1.00 0.00 C ATOM 853 O LYS A 58 8.423 11.133 5.450 1.00 0.00 O ATOM 854 CB LYS A 58 10.009 12.728 3.231 1.00 0.00 C ATOM 855 CG LYS A 58 11.168 13.660 2.916 1.00 0.00 C ATOM 856 CD LYS A 58 11.319 14.739 3.974 1.00 0.00 C ATOM 857 CE LYS A 58 11.918 16.010 3.392 1.00 0.00 C ATOM 858 NZ LYS A 58 10.869 16.929 2.870 1.00 0.00 N ATOM 0 H LYS A 58 11.594 10.977 2.529 1.00 0.00 H new ATOM 0 HA LYS A 58 10.842 11.955 5.057 1.00 0.00 H new ATOM 0 HB2 LYS A 58 9.609 12.331 2.298 1.00 0.00 H new ATOM 0 HB3 LYS A 58 9.210 13.301 3.702 1.00 0.00 H new ATOM 0 HG2 LYS A 58 12.091 13.084 2.848 1.00 0.00 H new ATOM 0 HG3 LYS A 58 11.009 14.124 1.942 1.00 0.00 H new ATOM 0 HD2 LYS A 58 10.345 14.961 4.410 1.00 0.00 H new ATOM 0 HD3 LYS A 58 11.954 14.373 4.781 1.00 0.00 H new ATOM 0 HE2 LYS A 58 12.500 16.521 4.159 1.00 0.00 H new ATOM 0 HE3 LYS A 58 12.607 15.752 2.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 11.318 17.783 2.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 10.330 16.450 2.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 10.226 17.196 3.642 1.00 0.00 H new ATOM 872 N VAL A 59 8.899 9.681 3.799 1.00 0.00 N ATOM 873 CA VAL A 59 7.741 8.834 4.060 1.00 0.00 C ATOM 874 C VAL A 59 8.067 7.760 5.091 1.00 0.00 C ATOM 875 O VAL A 59 9.098 7.092 5.002 1.00 0.00 O ATOM 876 CB VAL A 59 7.239 8.157 2.771 1.00 0.00 C ATOM 877 CG1 VAL A 59 6.080 7.220 3.076 1.00 0.00 C ATOM 878 CG2 VAL A 59 6.832 9.203 1.744 1.00 0.00 C ATOM 0 H VAL A 59 9.486 9.366 3.027 1.00 0.00 H new ATOM 0 HA VAL A 59 6.956 9.482 4.450 1.00 0.00 H new ATOM 0 HB VAL A 59 8.053 7.566 2.352 1.00 0.00 H new ATOM 0 HG11 VAL A 59 5.739 6.751 2.153 1.00 0.00 H new ATOM 0 HG12 VAL A 59 6.408 6.450 3.774 1.00 0.00 H new ATOM 0 HG13 VAL A 59 5.261 7.787 3.519 1.00 0.00 H new ATOM 0 HG21 VAL A 59 6.480 8.707 0.839 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.034 9.823 2.152 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.691 9.830 1.503 1.00 0.00 H new ATOM 888 N HIS A 60 7.183 7.598 6.070 1.00 0.00 N ATOM 889 CA HIS A 60 7.375 6.604 7.118 1.00 0.00 C ATOM 890 C HIS A 60 6.321 5.505 7.025 1.00 0.00 C ATOM 891 O HIS A 60 5.121 5.778 7.065 1.00 0.00 O ATOM 892 CB HIS A 60 7.319 7.266 8.495 1.00 0.00 C ATOM 893 CG HIS A 60 8.085 6.524 9.548 1.00 0.00 C ATOM 894 ND1 HIS A 60 9.238 5.816 9.282 1.00 0.00 N ATOM 895 CD2 HIS A 60 7.857 6.385 10.874 1.00 0.00 C ATOM 896 CE1 HIS A 60 9.686 5.272 10.399 1.00 0.00 C ATOM 897 NE2 HIS A 60 8.866 5.603 11.381 1.00 0.00 N ATOM 0 H HIS A 60 6.326 8.143 6.159 1.00 0.00 H new ATOM 0 HA HIS A 60 8.358 6.153 6.980 1.00 0.00 H new ATOM 0 HB2 HIS A 60 7.712 8.280 8.418 1.00 0.00 H new ATOM 0 HB3 HIS A 60 6.278 7.351 8.806 1.00 0.00 H new ATOM 0 HD2 HIS A 60 7.035 6.810 11.431 1.00 0.00 H new ATOM 0 HE1 HIS A 60 10.571 4.661 10.494 1.00 0.00 H new ATOM 0 HE2 HIS A 60 8.966 5.323 12.357 1.00 0.00 H new ATOM 905 N ILE A 61 6.776 4.263 6.902 1.00 0.00 N ATOM 906 CA ILE A 61 5.872 3.124 6.804 1.00 0.00 C ATOM 907 C ILE A 61 5.706 2.436 8.155 1.00 0.00 C ATOM 908 O ILE A 61 6.679 2.226 8.878 1.00 0.00 O ATOM 909 CB ILE A 61 6.373 2.093 5.774 1.00 0.00 C ATOM 910 CG1 ILE A 61 6.497 2.740 4.393 1.00 0.00 C ATOM 911 CG2 ILE A 61 5.435 0.897 5.723 1.00 0.00 C ATOM 912 CD1 ILE A 61 7.185 1.860 3.373 1.00 0.00 C ATOM 0 H ILE A 61 7.766 4.020 6.868 1.00 0.00 H new ATOM 0 HA ILE A 61 4.908 3.514 6.476 1.00 0.00 H new ATOM 0 HB ILE A 61 7.359 1.743 6.081 1.00 0.00 H new ATOM 0 HG12 ILE A 61 5.501 2.994 4.029 1.00 0.00 H new ATOM 0 HG13 ILE A 61 7.050 3.674 4.487 1.00 0.00 H new ATOM 0 HG21 ILE A 61 5.802 0.178 4.991 1.00 0.00 H new ATOM 0 HG22 ILE A 61 5.392 0.426 6.705 1.00 0.00 H new ATOM 0 HG23 ILE A 61 4.437 1.229 5.436 1.00 0.00 H new ATOM 0 HD11 ILE A 61 7.238 2.383 2.418 1.00 0.00 H new ATOM 0 HD12 ILE A 61 8.193 1.627 3.715 1.00 0.00 H new ATOM 0 HD13 ILE A 61 6.620 0.936 3.250 1.00 0.00 H new ATOM 924 N GLU A 62 4.467 2.087 8.486 1.00 0.00 N ATOM 925 CA GLU A 62 4.175 1.421 9.751 1.00 0.00 C ATOM 926 C GLU A 62 3.326 0.173 9.525 1.00 0.00 C ATOM 927 O GLU A 62 2.566 0.091 8.559 1.00 0.00 O ATOM 928 CB GLU A 62 3.451 2.378 10.700 1.00 0.00 C ATOM 929 CG GLU A 62 3.537 1.966 12.160 1.00 0.00 C ATOM 930 CD GLU A 62 2.860 2.958 13.087 1.00 0.00 C ATOM 931 OE1 GLU A 62 3.289 4.131 13.114 1.00 0.00 O ATOM 932 OE2 GLU A 62 1.902 2.562 13.784 1.00 0.00 O ATOM 0 H GLU A 62 3.651 2.254 7.898 1.00 0.00 H new ATOM 0 HA GLU A 62 5.121 1.120 10.201 1.00 0.00 H new ATOM 0 HB2 GLU A 62 3.873 3.377 10.587 1.00 0.00 H new ATOM 0 HB3 GLU A 62 2.402 2.440 10.410 1.00 0.00 H new ATOM 0 HG2 GLU A 62 3.077 0.986 12.285 1.00 0.00 H new ATOM 0 HG3 GLU A 62 4.584 1.865 12.444 1.00 0.00 H new ATOM 939 N PHE A 63 3.463 -0.798 10.421 1.00 0.00 N ATOM 940 CA PHE A 63 2.712 -2.044 10.320 1.00 0.00 C ATOM 941 C PHE A 63 1.980 -2.346 11.625 1.00 0.00 C ATOM 942 O PHE A 63 2.593 -2.432 12.689 1.00 0.00 O ATOM 943 CB PHE A 63 3.648 -3.203 9.968 1.00 0.00 C ATOM 944 CG PHE A 63 3.822 -3.404 8.490 1.00 0.00 C ATOM 945 CD1 PHE A 63 2.744 -3.761 7.694 1.00 0.00 C ATOM 946 CD2 PHE A 63 5.062 -3.237 7.896 1.00 0.00 C ATOM 947 CE1 PHE A 63 2.903 -3.948 6.335 1.00 0.00 C ATOM 948 CE2 PHE A 63 5.226 -3.423 6.536 1.00 0.00 C ATOM 949 CZ PHE A 63 4.144 -3.778 5.755 1.00 0.00 C ATOM 0 H PHE A 63 4.087 -0.746 11.226 1.00 0.00 H new ATOM 0 HA PHE A 63 1.973 -1.929 9.527 1.00 0.00 H new ATOM 0 HB2 PHE A 63 4.623 -3.022 10.419 1.00 0.00 H new ATOM 0 HB3 PHE A 63 3.258 -4.121 10.408 1.00 0.00 H new ATOM 0 HD1 PHE A 63 1.770 -3.894 8.141 1.00 0.00 H new ATOM 0 HD2 PHE A 63 5.911 -2.958 8.503 1.00 0.00 H new ATOM 0 HE1 PHE A 63 2.056 -4.227 5.726 1.00 0.00 H new ATOM 0 HE2 PHE A 63 6.199 -3.291 6.085 1.00 0.00 H new ATOM 0 HZ PHE A 63 4.269 -3.922 4.692 1.00 0.00 H new ATOM 959 N THR A 64 0.663 -2.504 11.535 1.00 0.00 N ATOM 960 CA THR A 64 -0.154 -2.794 12.707 1.00 0.00 C ATOM 961 C THR A 64 -0.532 -4.270 12.761 1.00 0.00 C ATOM 962 O THR A 64 -0.807 -4.888 11.734 1.00 0.00 O ATOM 963 CB THR A 64 -1.440 -1.945 12.719 1.00 0.00 C ATOM 964 OG1 THR A 64 -2.003 -1.891 11.404 1.00 0.00 O ATOM 965 CG2 THR A 64 -1.152 -0.534 13.211 1.00 0.00 C ATOM 0 H THR A 64 0.139 -2.436 10.662 1.00 0.00 H new ATOM 0 HA THR A 64 0.446 -2.543 13.582 1.00 0.00 H new ATOM 0 HB THR A 64 -2.152 -2.412 13.400 1.00 0.00 H new ATOM 0 HG1 THR A 64 -1.452 -1.313 10.836 1.00 0.00 H new ATOM 0 HG21 THR A 64 -2.074 0.047 13.211 1.00 0.00 H new ATOM 0 HG22 THR A 64 -0.750 -0.577 14.223 1.00 0.00 H new ATOM 0 HG23 THR A 64 -0.425 -0.060 12.552 1.00 0.00 H new ATOM 973 N GLU A 65 -0.546 -4.828 13.968 1.00 0.00 N ATOM 974 CA GLU A 65 -0.891 -6.232 14.155 1.00 0.00 C ATOM 975 C GLU A 65 -2.404 -6.418 14.206 1.00 0.00 C ATOM 976 O GLU A 65 -2.941 -7.378 13.654 1.00 0.00 O ATOM 977 CB GLU A 65 -0.257 -6.769 15.441 1.00 0.00 C ATOM 978 CG GLU A 65 -0.702 -6.031 16.693 1.00 0.00 C ATOM 979 CD GLU A 65 -0.111 -6.622 17.959 1.00 0.00 C ATOM 980 OE1 GLU A 65 1.042 -6.278 18.292 1.00 0.00 O ATOM 981 OE2 GLU A 65 -0.802 -7.428 18.616 1.00 0.00 O ATOM 0 H GLU A 65 -0.323 -4.330 14.829 1.00 0.00 H new ATOM 0 HA GLU A 65 -0.502 -6.792 13.305 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -0.505 -7.825 15.545 1.00 0.00 H new ATOM 0 HB3 GLU A 65 0.828 -6.703 15.357 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -0.411 -4.983 16.615 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -1.790 -6.056 16.758 1.00 0.00 H new ATOM 988 N GLY A 66 -3.087 -5.492 14.873 1.00 0.00 N ATOM 989 CA GLY A 66 -4.532 -5.572 14.985 1.00 0.00 C ATOM 990 C GLY A 66 -5.240 -4.723 13.948 1.00 0.00 C ATOM 991 O GLY A 66 -6.080 -5.222 13.199 1.00 0.00 O ATOM 0 H GLY A 66 -2.665 -4.688 15.338 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -4.845 -6.610 14.876 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -4.835 -5.251 15.982 1.00 0.00 H new ATOM 995 N GLU A 67 -4.904 -3.438 13.906 1.00 0.00 N ATOM 996 CA GLU A 67 -5.518 -2.519 12.955 1.00 0.00 C ATOM 997 C GLU A 67 -5.467 -3.087 11.540 1.00 0.00 C ATOM 998 O GLU A 67 -6.306 -2.764 10.699 1.00 0.00 O ATOM 999 CB GLU A 67 -4.812 -1.162 12.997 1.00 0.00 C ATOM 1000 CG GLU A 67 -4.789 -0.530 14.379 1.00 0.00 C ATOM 1001 CD GLU A 67 -3.820 0.631 14.474 1.00 0.00 C ATOM 1002 OE1 GLU A 67 -3.774 1.444 13.527 1.00 0.00 O ATOM 1003 OE2 GLU A 67 -3.105 0.728 15.493 1.00 0.00 O ATOM 0 H GLU A 67 -4.210 -3.010 14.519 1.00 0.00 H new ATOM 0 HA GLU A 67 -6.562 -2.387 13.238 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -3.787 -1.284 12.645 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -5.308 -0.482 12.304 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -5.791 -0.184 14.633 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -4.517 -1.286 15.116 1.00 0.00 H new ATOM 1010 N ASP A 68 -4.477 -3.935 11.284 1.00 0.00 N ATOM 1011 CA ASP A 68 -4.315 -4.549 9.971 1.00 0.00 C ATOM 1012 C ASP A 68 -4.274 -3.487 8.876 1.00 0.00 C ATOM 1013 O ASP A 68 -5.017 -3.560 7.897 1.00 0.00 O ATOM 1014 CB ASP A 68 -5.455 -5.533 9.702 1.00 0.00 C ATOM 1015 CG ASP A 68 -5.155 -6.924 10.225 1.00 0.00 C ATOM 1016 OD1 ASP A 68 -3.965 -7.299 10.261 1.00 0.00 O ATOM 1017 OD2 ASP A 68 -6.111 -7.637 10.598 1.00 0.00 O ATOM 0 H ASP A 68 -3.774 -4.213 11.969 1.00 0.00 H new ATOM 0 HA ASP A 68 -3.369 -5.090 9.963 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -6.368 -5.162 10.167 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -5.642 -5.584 8.629 1.00 0.00 H new ATOM 1022 N LYS A 69 -3.401 -2.500 9.048 1.00 0.00 N ATOM 1023 CA LYS A 69 -3.261 -1.424 8.076 1.00 0.00 C ATOM 1024 C LYS A 69 -1.853 -0.838 8.111 1.00 0.00 C ATOM 1025 O LYS A 69 -1.080 -1.111 9.031 1.00 0.00 O ATOM 1026 CB LYS A 69 -4.289 -0.324 8.351 1.00 0.00 C ATOM 1027 CG LYS A 69 -3.836 0.688 9.388 1.00 0.00 C ATOM 1028 CD LYS A 69 -4.779 1.878 9.457 1.00 0.00 C ATOM 1029 CE LYS A 69 -6.006 1.566 10.300 1.00 0.00 C ATOM 1030 NZ LYS A 69 -5.779 1.864 11.741 1.00 0.00 N ATOM 0 H LYS A 69 -2.779 -2.424 9.853 1.00 0.00 H new ATOM 0 HA LYS A 69 -3.438 -1.839 7.084 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -4.509 0.197 7.419 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -5.219 -0.783 8.686 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -3.782 0.209 10.366 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -2.831 1.033 9.146 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -4.255 2.736 9.879 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -5.089 2.157 8.450 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -6.853 2.148 9.938 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -6.269 0.515 10.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -6.503 1.384 12.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -4.836 1.526 12.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -5.840 2.890 11.897 1.00 0.00 H new ATOM 1044 N ILE A 70 -1.528 -0.031 7.107 1.00 0.00 N ATOM 1045 CA ILE A 70 -0.213 0.596 7.027 1.00 0.00 C ATOM 1046 C ILE A 70 -0.320 2.113 7.130 1.00 0.00 C ATOM 1047 O ILE A 70 -0.850 2.773 6.235 1.00 0.00 O ATOM 1048 CB ILE A 70 0.504 0.231 5.713 1.00 0.00 C ATOM 1049 CG1 ILE A 70 0.725 -1.281 5.630 1.00 0.00 C ATOM 1050 CG2 ILE A 70 1.829 0.972 5.610 1.00 0.00 C ATOM 1051 CD1 ILE A 70 1.263 -1.740 4.293 1.00 0.00 C ATOM 0 H ILE A 70 -2.156 0.204 6.338 1.00 0.00 H new ATOM 0 HA ILE A 70 0.369 0.218 7.867 1.00 0.00 H new ATOM 0 HB ILE A 70 -0.126 0.533 4.876 1.00 0.00 H new ATOM 0 HG12 ILE A 70 1.419 -1.582 6.415 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -0.219 -1.789 5.827 1.00 0.00 H new ATOM 0 HG21 ILE A 70 2.324 0.704 4.677 1.00 0.00 H new ATOM 0 HG22 ILE A 70 1.647 2.047 5.629 1.00 0.00 H new ATOM 0 HG23 ILE A 70 2.466 0.697 6.451 1.00 0.00 H new ATOM 0 HD11 ILE A 70 1.395 -2.822 4.306 1.00 0.00 H new ATOM 0 HD12 ILE A 70 0.559 -1.470 3.506 1.00 0.00 H new ATOM 0 HD13 ILE A 70 2.223 -1.260 4.103 1.00 0.00 H new ATOM 1063 N THR A 71 0.188 2.663 8.229 1.00 0.00 N ATOM 1064 CA THR A 71 0.151 4.103 8.450 1.00 0.00 C ATOM 1065 C THR A 71 1.319 4.796 7.757 1.00 0.00 C ATOM 1066 O THR A 71 2.452 4.317 7.803 1.00 0.00 O ATOM 1067 CB THR A 71 0.185 4.442 9.953 1.00 0.00 C ATOM 1068 OG1 THR A 71 -0.787 3.658 10.653 1.00 0.00 O ATOM 1069 CG2 THR A 71 -0.090 5.921 10.180 1.00 0.00 C ATOM 0 H THR A 71 0.630 2.132 8.980 1.00 0.00 H new ATOM 0 HA THR A 71 -0.786 4.464 8.025 1.00 0.00 H new ATOM 0 HB THR A 71 1.180 4.211 10.333 1.00 0.00 H new ATOM 0 HG1 THR A 71 -0.758 3.878 11.608 1.00 0.00 H new ATOM 0 HG21 THR A 71 -0.061 6.137 11.248 1.00 0.00 H new ATOM 0 HG22 THR A 71 0.668 6.515 9.669 1.00 0.00 H new ATOM 0 HG23 THR A 71 -1.075 6.173 9.786 1.00 0.00 H new ATOM 1077 N LEU A 72 1.036 5.925 7.119 1.00 0.00 N ATOM 1078 CA LEU A 72 2.064 6.686 6.417 1.00 0.00 C ATOM 1079 C LEU A 72 2.180 8.097 6.984 1.00 0.00 C ATOM 1080 O LEU A 72 1.185 8.697 7.387 1.00 0.00 O ATOM 1081 CB LEU A 72 1.747 6.750 4.921 1.00 0.00 C ATOM 1082 CG LEU A 72 2.019 5.475 4.123 1.00 0.00 C ATOM 1083 CD1 LEU A 72 3.438 4.986 4.363 1.00 0.00 C ATOM 1084 CD2 LEU A 72 1.011 4.392 4.486 1.00 0.00 C ATOM 0 H LEU A 72 0.103 6.335 7.073 1.00 0.00 H new ATOM 0 HA LEU A 72 3.018 6.178 6.559 1.00 0.00 H new ATOM 0 HB2 LEU A 72 0.695 7.011 4.804 1.00 0.00 H new ATOM 0 HB3 LEU A 72 2.328 7.561 4.481 1.00 0.00 H new ATOM 0 HG LEU A 72 1.911 5.704 3.063 1.00 0.00 H new ATOM 0 HD11 LEU A 72 3.612 4.078 3.786 1.00 0.00 H new ATOM 0 HD12 LEU A 72 4.145 5.755 4.052 1.00 0.00 H new ATOM 0 HD13 LEU A 72 3.576 4.775 5.423 1.00 0.00 H new ATOM 0 HD21 LEU A 72 1.220 3.492 3.908 1.00 0.00 H new ATOM 0 HD22 LEU A 72 1.087 4.166 5.550 1.00 0.00 H new ATOM 0 HD23 LEU A 72 0.004 4.742 4.260 1.00 0.00 H new ATOM 1096 N GLU A 73 3.402 8.620 7.009 1.00 0.00 N ATOM 1097 CA GLU A 73 3.647 9.962 7.527 1.00 0.00 C ATOM 1098 C GLU A 73 4.568 10.744 6.594 1.00 0.00 C ATOM 1099 O GLU A 73 5.696 10.332 6.328 1.00 0.00 O ATOM 1100 CB GLU A 73 4.264 9.888 8.924 1.00 0.00 C ATOM 1101 CG GLU A 73 4.811 11.217 9.418 1.00 0.00 C ATOM 1102 CD GLU A 73 5.505 11.098 10.762 1.00 0.00 C ATOM 1103 OE1 GLU A 73 4.879 10.577 11.708 1.00 0.00 O ATOM 1104 OE2 GLU A 73 6.674 11.526 10.866 1.00 0.00 O ATOM 0 H GLU A 73 4.237 8.136 6.677 1.00 0.00 H new ATOM 0 HA GLU A 73 2.691 10.482 7.587 1.00 0.00 H new ATOM 0 HB2 GLU A 73 3.511 9.531 9.626 1.00 0.00 H new ATOM 0 HB3 GLU A 73 5.069 9.153 8.918 1.00 0.00 H new ATOM 0 HG2 GLU A 73 5.513 11.612 8.684 1.00 0.00 H new ATOM 0 HG3 GLU A 73 3.995 11.935 9.497 1.00 0.00 H new ATOM 1111 N GLY A 74 4.076 11.875 6.099 1.00 0.00 N ATOM 1112 CA GLY A 74 4.866 12.698 5.201 1.00 0.00 C ATOM 1113 C GLY A 74 4.010 13.620 4.355 1.00 0.00 C ATOM 1114 O GLY A 74 2.804 13.748 4.565 1.00 0.00 O ATOM 0 H GLY A 74 3.144 12.237 6.303 1.00 0.00 H new ATOM 0 HA2 GLY A 74 5.570 13.293 5.783 1.00 0.00 H new ATOM 0 HA3 GLY A 74 5.456 12.055 4.548 1.00 0.00 H new ATOM 1118 N PRO A 75 4.640 14.284 3.374 1.00 0.00 N ATOM 1119 CA PRO A 75 3.947 15.211 2.475 1.00 0.00 C ATOM 1120 C PRO A 75 3.003 14.494 1.517 1.00 0.00 C ATOM 1121 O PRO A 75 3.373 13.498 0.893 1.00 0.00 O ATOM 1122 CB PRO A 75 5.090 15.876 1.703 1.00 0.00 C ATOM 1123 CG PRO A 75 6.202 14.887 1.746 1.00 0.00 C ATOM 1124 CD PRO A 75 6.076 14.179 3.068 1.00 0.00 C ATOM 0 HA PRO A 75 3.317 15.913 3.020 1.00 0.00 H new ATOM 0 HB2 PRO A 75 4.798 16.099 0.677 1.00 0.00 H new ATOM 0 HB3 PRO A 75 5.382 16.820 2.163 1.00 0.00 H new ATOM 0 HG2 PRO A 75 6.130 14.182 0.918 1.00 0.00 H new ATOM 0 HG3 PRO A 75 7.169 15.383 1.659 1.00 0.00 H new ATOM 0 HD2 PRO A 75 6.398 13.140 3.000 1.00 0.00 H new ATOM 0 HD3 PRO A 75 6.687 14.652 3.837 1.00 0.00 H new ATOM 1132 N THR A 76 1.781 15.005 1.404 1.00 0.00 N ATOM 1133 CA THR A 76 0.783 14.412 0.522 1.00 0.00 C ATOM 1134 C THR A 76 1.383 14.071 -0.837 1.00 0.00 C ATOM 1135 O THR A 76 0.900 13.178 -1.533 1.00 0.00 O ATOM 1136 CB THR A 76 -0.418 15.355 0.318 1.00 0.00 C ATOM 1137 OG1 THR A 76 -1.372 14.749 -0.560 1.00 0.00 O ATOM 1138 CG2 THR A 76 0.034 16.688 -0.257 1.00 0.00 C ATOM 0 H THR A 76 1.458 15.828 1.912 1.00 0.00 H new ATOM 0 HA THR A 76 0.439 13.497 1.004 1.00 0.00 H new ATOM 0 HB THR A 76 -0.881 15.534 1.288 1.00 0.00 H new ATOM 0 HG1 THR A 76 -2.133 15.354 -0.684 1.00 0.00 H new ATOM 0 HG21 THR A 76 -0.831 17.338 -0.393 1.00 0.00 H new ATOM 0 HG22 THR A 76 0.738 17.160 0.428 1.00 0.00 H new ATOM 0 HG23 THR A 76 0.519 16.524 -1.219 1.00 0.00 H new ATOM 1146 N GLU A 77 2.440 14.787 -1.208 1.00 0.00 N ATOM 1147 CA GLU A 77 3.106 14.560 -2.486 1.00 0.00 C ATOM 1148 C GLU A 77 3.788 13.194 -2.507 1.00 0.00 C ATOM 1149 O GLU A 77 3.476 12.346 -3.342 1.00 0.00 O ATOM 1150 CB GLU A 77 4.133 15.660 -2.754 1.00 0.00 C ATOM 1151 CG GLU A 77 4.819 15.538 -4.105 1.00 0.00 C ATOM 1152 CD GLU A 77 5.695 16.733 -4.426 1.00 0.00 C ATOM 1153 OE1 GLU A 77 6.848 16.767 -3.948 1.00 0.00 O ATOM 1154 OE2 GLU A 77 5.228 17.634 -5.153 1.00 0.00 O ATOM 0 H GLU A 77 2.853 15.528 -0.642 1.00 0.00 H new ATOM 0 HA GLU A 77 2.350 14.582 -3.271 1.00 0.00 H new ATOM 0 HB2 GLU A 77 3.638 16.629 -2.694 1.00 0.00 H new ATOM 0 HB3 GLU A 77 4.889 15.638 -1.969 1.00 0.00 H new ATOM 0 HG2 GLU A 77 5.426 14.633 -4.119 1.00 0.00 H new ATOM 0 HG3 GLU A 77 4.064 15.427 -4.883 1.00 0.00 H new ATOM 1161 N ASP A 78 4.723 12.992 -1.584 1.00 0.00 N ATOM 1162 CA ASP A 78 5.450 11.732 -1.496 1.00 0.00 C ATOM 1163 C ASP A 78 4.538 10.611 -1.005 1.00 0.00 C ATOM 1164 O ASP A 78 4.507 9.524 -1.582 1.00 0.00 O ATOM 1165 CB ASP A 78 6.651 11.876 -0.560 1.00 0.00 C ATOM 1166 CG ASP A 78 7.601 12.972 -1.002 1.00 0.00 C ATOM 1167 OD1 ASP A 78 7.123 14.086 -1.300 1.00 0.00 O ATOM 1168 OD2 ASP A 78 8.822 12.715 -1.051 1.00 0.00 O ATOM 0 H ASP A 78 4.995 13.685 -0.887 1.00 0.00 H new ATOM 0 HA ASP A 78 5.806 11.476 -2.494 1.00 0.00 H new ATOM 0 HB2 ASP A 78 6.298 12.090 0.449 1.00 0.00 H new ATOM 0 HB3 ASP A 78 7.189 10.929 -0.515 1.00 0.00 H new ATOM 1173 N VAL A 79 3.798 10.884 0.065 1.00 0.00 N ATOM 1174 CA VAL A 79 2.885 9.899 0.633 1.00 0.00 C ATOM 1175 C VAL A 79 2.055 9.226 -0.454 1.00 0.00 C ATOM 1176 O VAL A 79 1.774 8.030 -0.383 1.00 0.00 O ATOM 1177 CB VAL A 79 1.938 10.542 1.664 1.00 0.00 C ATOM 1178 CG1 VAL A 79 0.966 9.508 2.212 1.00 0.00 C ATOM 1179 CG2 VAL A 79 2.733 11.188 2.788 1.00 0.00 C ATOM 0 H VAL A 79 3.813 11.778 0.556 1.00 0.00 H new ATOM 0 HA VAL A 79 3.499 9.149 1.132 1.00 0.00 H new ATOM 0 HB VAL A 79 1.361 11.321 1.166 1.00 0.00 H new ATOM 0 HG11 VAL A 79 0.305 9.980 2.939 1.00 0.00 H new ATOM 0 HG12 VAL A 79 0.373 9.097 1.395 1.00 0.00 H new ATOM 0 HG13 VAL A 79 1.523 8.705 2.695 1.00 0.00 H new ATOM 0 HG21 VAL A 79 2.048 11.637 3.507 1.00 0.00 H new ATOM 0 HG22 VAL A 79 3.338 10.431 3.287 1.00 0.00 H new ATOM 0 HG23 VAL A 79 3.384 11.959 2.377 1.00 0.00 H new ATOM 1189 N SER A 80 1.667 10.003 -1.460 1.00 0.00 N ATOM 1190 CA SER A 80 0.865 9.483 -2.562 1.00 0.00 C ATOM 1191 C SER A 80 1.634 8.417 -3.337 1.00 0.00 C ATOM 1192 O SER A 80 1.063 7.419 -3.775 1.00 0.00 O ATOM 1193 CB SER A 80 0.456 10.618 -3.503 1.00 0.00 C ATOM 1194 OG SER A 80 -0.489 10.172 -4.459 1.00 0.00 O ATOM 0 H SER A 80 1.895 10.994 -1.535 1.00 0.00 H new ATOM 0 HA SER A 80 -0.032 9.027 -2.143 1.00 0.00 H new ATOM 0 HB2 SER A 80 0.033 11.439 -2.925 1.00 0.00 H new ATOM 0 HB3 SER A 80 1.337 11.008 -4.013 1.00 0.00 H new ATOM 0 HG SER A 80 -0.735 10.916 -5.047 1.00 0.00 H new ATOM 1200 N VAL A 81 2.935 8.639 -3.502 1.00 0.00 N ATOM 1201 CA VAL A 81 3.785 7.697 -4.223 1.00 0.00 C ATOM 1202 C VAL A 81 4.045 6.445 -3.394 1.00 0.00 C ATOM 1203 O VAL A 81 3.774 5.329 -3.836 1.00 0.00 O ATOM 1204 CB VAL A 81 5.132 8.337 -4.605 1.00 0.00 C ATOM 1205 CG1 VAL A 81 5.989 7.353 -5.386 1.00 0.00 C ATOM 1206 CG2 VAL A 81 4.910 9.612 -5.403 1.00 0.00 C ATOM 0 H VAL A 81 3.423 9.461 -3.147 1.00 0.00 H new ATOM 0 HA VAL A 81 3.252 7.421 -5.133 1.00 0.00 H new ATOM 0 HB VAL A 81 5.662 8.597 -3.689 1.00 0.00 H new ATOM 0 HG11 VAL A 81 6.937 7.823 -5.647 1.00 0.00 H new ATOM 0 HG12 VAL A 81 6.178 6.470 -4.775 1.00 0.00 H new ATOM 0 HG13 VAL A 81 5.467 7.059 -6.297 1.00 0.00 H new ATOM 0 HG21 VAL A 81 5.873 10.050 -5.664 1.00 0.00 H new ATOM 0 HG22 VAL A 81 4.358 9.380 -6.314 1.00 0.00 H new ATOM 0 HG23 VAL A 81 4.339 10.321 -4.804 1.00 0.00 H new ATOM 1216 N ALA A 82 4.571 6.639 -2.189 1.00 0.00 N ATOM 1217 CA ALA A 82 4.867 5.525 -1.296 1.00 0.00 C ATOM 1218 C ALA A 82 3.634 4.653 -1.081 1.00 0.00 C ATOM 1219 O ALA A 82 3.685 3.437 -1.263 1.00 0.00 O ATOM 1220 CB ALA A 82 5.390 6.041 0.036 1.00 0.00 C ATOM 0 H ALA A 82 4.801 7.557 -1.809 1.00 0.00 H new ATOM 0 HA ALA A 82 5.638 4.911 -1.763 1.00 0.00 H new ATOM 0 HB1 ALA A 82 5.607 5.199 0.693 1.00 0.00 H new ATOM 0 HB2 ALA A 82 6.301 6.616 -0.129 1.00 0.00 H new ATOM 0 HB3 ALA A 82 4.637 6.678 0.500 1.00 0.00 H new ATOM 1226 N GLN A 83 2.530 5.282 -0.692 1.00 0.00 N ATOM 1227 CA GLN A 83 1.285 4.562 -0.450 1.00 0.00 C ATOM 1228 C GLN A 83 0.902 3.717 -1.660 1.00 0.00 C ATOM 1229 O GLN A 83 0.404 2.601 -1.517 1.00 0.00 O ATOM 1230 CB GLN A 83 0.160 5.544 -0.122 1.00 0.00 C ATOM 1231 CG GLN A 83 -0.460 6.191 -1.349 1.00 0.00 C ATOM 1232 CD GLN A 83 -1.744 6.933 -1.033 1.00 0.00 C ATOM 1233 OE1 GLN A 83 -1.724 8.117 -0.696 1.00 0.00 O ATOM 1234 NE2 GLN A 83 -2.871 6.238 -1.141 1.00 0.00 N ATOM 0 H GLN A 83 2.472 6.289 -0.538 1.00 0.00 H new ATOM 0 HA GLN A 83 1.437 3.898 0.401 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -0.617 5.020 0.434 1.00 0.00 H new ATOM 0 HB3 GLN A 83 0.549 6.324 0.532 1.00 0.00 H new ATOM 0 HG2 GLN A 83 0.256 6.884 -1.790 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -0.663 5.424 -2.096 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -2.841 5.258 -1.424 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -3.766 6.684 -0.941 1.00 0.00 H new ATOM 1243 N GLU A 84 1.140 4.256 -2.853 1.00 0.00 N ATOM 1244 CA GLU A 84 0.817 3.551 -4.087 1.00 0.00 C ATOM 1245 C GLU A 84 1.747 2.358 -4.291 1.00 0.00 C ATOM 1246 O GLU A 84 1.306 1.270 -4.657 1.00 0.00 O ATOM 1247 CB GLU A 84 0.917 4.499 -5.283 1.00 0.00 C ATOM 1248 CG GLU A 84 0.384 3.905 -6.577 1.00 0.00 C ATOM 1249 CD GLU A 84 0.104 4.959 -7.631 1.00 0.00 C ATOM 1250 OE1 GLU A 84 -0.236 6.100 -7.253 1.00 0.00 O ATOM 1251 OE2 GLU A 84 0.225 4.644 -8.833 1.00 0.00 O ATOM 0 H GLU A 84 1.555 5.178 -2.990 1.00 0.00 H new ATOM 0 HA GLU A 84 -0.206 3.183 -4.008 1.00 0.00 H new ATOM 0 HB2 GLU A 84 0.367 5.413 -5.059 1.00 0.00 H new ATOM 0 HB3 GLU A 84 1.960 4.782 -5.425 1.00 0.00 H new ATOM 0 HG2 GLU A 84 1.106 3.188 -6.968 1.00 0.00 H new ATOM 0 HG3 GLU A 84 -0.532 3.353 -6.369 1.00 0.00 H new ATOM 1258 N GLN A 85 3.037 2.573 -4.051 1.00 0.00 N ATOM 1259 CA GLN A 85 4.030 1.517 -4.209 1.00 0.00 C ATOM 1260 C GLN A 85 3.689 0.314 -3.335 1.00 0.00 C ATOM 1261 O GLN A 85 3.947 -0.830 -3.710 1.00 0.00 O ATOM 1262 CB GLN A 85 5.423 2.041 -3.857 1.00 0.00 C ATOM 1263 CG GLN A 85 5.860 3.226 -4.703 1.00 0.00 C ATOM 1264 CD GLN A 85 6.550 2.804 -5.985 1.00 0.00 C ATOM 1265 OE1 GLN A 85 6.198 1.790 -6.588 1.00 0.00 O ATOM 1266 NE2 GLN A 85 7.538 3.584 -6.409 1.00 0.00 N ATOM 0 H GLN A 85 3.418 3.469 -3.747 1.00 0.00 H new ATOM 0 HA GLN A 85 4.023 1.199 -5.251 1.00 0.00 H new ATOM 0 HB2 GLN A 85 5.438 2.330 -2.806 1.00 0.00 H new ATOM 0 HB3 GLN A 85 6.146 1.234 -3.976 1.00 0.00 H new ATOM 0 HG2 GLN A 85 4.989 3.834 -4.947 1.00 0.00 H new ATOM 0 HG3 GLN A 85 6.535 3.854 -4.121 1.00 0.00 H new ATOM 0 HE21 GLN A 85 7.796 4.415 -5.877 1.00 0.00 H new ATOM 0 HE22 GLN A 85 8.039 3.352 -7.267 1.00 0.00 H new ATOM 1275 N ILE A 86 3.110 0.582 -2.169 1.00 0.00 N ATOM 1276 CA ILE A 86 2.734 -0.479 -1.243 1.00 0.00 C ATOM 1277 C ILE A 86 1.452 -1.172 -1.692 1.00 0.00 C ATOM 1278 O ILE A 86 1.294 -2.380 -1.518 1.00 0.00 O ATOM 1279 CB ILE A 86 2.538 0.065 0.184 1.00 0.00 C ATOM 1280 CG1 ILE A 86 3.781 0.832 0.636 1.00 0.00 C ATOM 1281 CG2 ILE A 86 2.232 -1.074 1.147 1.00 0.00 C ATOM 1282 CD1 ILE A 86 3.555 1.673 1.874 1.00 0.00 C ATOM 0 H ILE A 86 2.891 1.524 -1.844 1.00 0.00 H new ATOM 0 HA ILE A 86 3.551 -1.200 -1.240 1.00 0.00 H new ATOM 0 HB ILE A 86 1.691 0.752 0.183 1.00 0.00 H new ATOM 0 HG12 ILE A 86 4.585 0.122 0.830 1.00 0.00 H new ATOM 0 HG13 ILE A 86 4.115 1.478 -0.176 1.00 0.00 H new ATOM 0 HG21 ILE A 86 2.096 -0.674 2.152 1.00 0.00 H new ATOM 0 HG22 ILE A 86 1.320 -1.582 0.832 1.00 0.00 H new ATOM 0 HG23 ILE A 86 3.060 -1.782 1.147 1.00 0.00 H new ATOM 0 HD11 ILE A 86 4.479 2.189 2.137 1.00 0.00 H new ATOM 0 HD12 ILE A 86 2.773 2.406 1.678 1.00 0.00 H new ATOM 0 HD13 ILE A 86 3.251 1.030 2.700 1.00 0.00 H new ATOM 1294 N GLU A 87 0.539 -0.399 -2.272 1.00 0.00 N ATOM 1295 CA GLU A 87 -0.728 -0.940 -2.748 1.00 0.00 C ATOM 1296 C GLU A 87 -0.502 -1.970 -3.851 1.00 0.00 C ATOM 1297 O GLU A 87 -1.220 -2.963 -3.945 1.00 0.00 O ATOM 1298 CB GLU A 87 -1.627 0.186 -3.264 1.00 0.00 C ATOM 1299 CG GLU A 87 -2.434 0.869 -2.172 1.00 0.00 C ATOM 1300 CD GLU A 87 -3.722 1.478 -2.692 1.00 0.00 C ATOM 1301 OE1 GLU A 87 -3.644 2.441 -3.484 1.00 0.00 O ATOM 1302 OE2 GLU A 87 -4.806 0.992 -2.308 1.00 0.00 O ATOM 0 H GLU A 87 0.653 0.603 -2.423 1.00 0.00 H new ATOM 0 HA GLU A 87 -1.219 -1.434 -1.910 1.00 0.00 H new ATOM 0 HB2 GLU A 87 -1.010 0.930 -3.768 1.00 0.00 H new ATOM 0 HB3 GLU A 87 -2.311 -0.219 -4.010 1.00 0.00 H new ATOM 0 HG2 GLU A 87 -2.668 0.145 -1.392 1.00 0.00 H new ATOM 0 HG3 GLU A 87 -1.828 1.649 -1.711 1.00 0.00 H new ATOM 1309 N GLY A 88 0.505 -1.724 -4.684 1.00 0.00 N ATOM 1310 CA GLY A 88 0.809 -2.637 -5.770 1.00 0.00 C ATOM 1311 C GLY A 88 1.283 -3.989 -5.275 1.00 0.00 C ATOM 1312 O GLY A 88 0.745 -5.024 -5.667 1.00 0.00 O ATOM 0 H GLY A 88 1.115 -0.909 -4.626 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -0.079 -2.771 -6.388 1.00 0.00 H new ATOM 0 HA3 GLY A 88 1.577 -2.197 -6.406 1.00 0.00 H new ATOM 1316 N MET A 89 2.294 -3.980 -4.413 1.00 0.00 N ATOM 1317 CA MET A 89 2.841 -5.215 -3.864 1.00 0.00 C ATOM 1318 C MET A 89 1.780 -5.977 -3.075 1.00 0.00 C ATOM 1319 O MET A 89 1.824 -7.203 -2.981 1.00 0.00 O ATOM 1320 CB MET A 89 4.042 -4.912 -2.965 1.00 0.00 C ATOM 1321 CG MET A 89 3.712 -3.991 -1.801 1.00 0.00 C ATOM 1322 SD MET A 89 4.783 -4.263 -0.376 1.00 0.00 S ATOM 1323 CE MET A 89 5.776 -2.772 -0.410 1.00 0.00 C ATOM 0 H MET A 89 2.751 -3.131 -4.080 1.00 0.00 H new ATOM 0 HA MET A 89 3.168 -5.839 -4.696 1.00 0.00 H new ATOM 0 HB2 MET A 89 4.439 -5.849 -2.575 1.00 0.00 H new ATOM 0 HB3 MET A 89 4.830 -4.457 -3.566 1.00 0.00 H new ATOM 0 HG2 MET A 89 3.802 -2.954 -2.126 1.00 0.00 H new ATOM 0 HG3 MET A 89 2.674 -4.143 -1.505 1.00 0.00 H new ATOM 0 HE1 MET A 89 6.738 -2.965 0.064 1.00 0.00 H new ATOM 0 HE2 MET A 89 5.936 -2.465 -1.444 1.00 0.00 H new ATOM 0 HE3 MET A 89 5.259 -1.978 0.128 1.00 0.00 H new ATOM 1333 N VAL A 90 0.828 -5.241 -2.511 1.00 0.00 N ATOM 1334 CA VAL A 90 -0.245 -5.848 -1.731 1.00 0.00 C ATOM 1335 C VAL A 90 -1.189 -6.644 -2.623 1.00 0.00 C ATOM 1336 O VAL A 90 -1.340 -7.856 -2.461 1.00 0.00 O ATOM 1337 CB VAL A 90 -1.054 -4.783 -0.967 1.00 0.00 C ATOM 1338 CG1 VAL A 90 -2.327 -5.387 -0.395 1.00 0.00 C ATOM 1339 CG2 VAL A 90 -0.208 -4.160 0.134 1.00 0.00 C ATOM 0 H VAL A 90 0.777 -4.225 -2.579 1.00 0.00 H new ATOM 0 HA VAL A 90 0.226 -6.520 -1.014 1.00 0.00 H new ATOM 0 HB VAL A 90 -1.337 -3.996 -1.666 1.00 0.00 H new ATOM 0 HG11 VAL A 90 -2.885 -4.619 0.141 1.00 0.00 H new ATOM 0 HG12 VAL A 90 -2.939 -5.781 -1.206 1.00 0.00 H new ATOM 0 HG13 VAL A 90 -2.070 -6.194 0.291 1.00 0.00 H new ATOM 0 HG21 VAL A 90 -0.795 -3.410 0.664 1.00 0.00 H new ATOM 0 HG22 VAL A 90 0.107 -4.935 0.833 1.00 0.00 H new ATOM 0 HG23 VAL A 90 0.671 -3.689 -0.305 1.00 0.00 H new ATOM 1349 N LYS A 91 -1.825 -5.957 -3.565 1.00 0.00 N ATOM 1350 CA LYS A 91 -2.755 -6.600 -4.486 1.00 0.00 C ATOM 1351 C LYS A 91 -2.061 -7.702 -5.279 1.00 0.00 C ATOM 1352 O LYS A 91 -2.627 -8.773 -5.498 1.00 0.00 O ATOM 1353 CB LYS A 91 -3.352 -5.567 -5.444 1.00 0.00 C ATOM 1354 CG LYS A 91 -4.550 -6.082 -6.224 1.00 0.00 C ATOM 1355 CD LYS A 91 -4.663 -5.407 -7.582 1.00 0.00 C ATOM 1356 CE LYS A 91 -5.085 -3.952 -7.447 1.00 0.00 C ATOM 1357 NZ LYS A 91 -5.172 -3.276 -8.771 1.00 0.00 N ATOM 0 H LYS A 91 -1.713 -4.954 -3.711 1.00 0.00 H new ATOM 0 HA LYS A 91 -3.556 -7.049 -3.899 1.00 0.00 H new ATOM 0 HB2 LYS A 91 -3.651 -4.686 -4.875 1.00 0.00 H new ATOM 0 HB3 LYS A 91 -2.582 -5.247 -6.146 1.00 0.00 H new ATOM 0 HG2 LYS A 91 -4.462 -7.160 -6.359 1.00 0.00 H new ATOM 0 HG3 LYS A 91 -5.461 -5.906 -5.652 1.00 0.00 H new ATOM 0 HD2 LYS A 91 -3.705 -5.463 -8.098 1.00 0.00 H new ATOM 0 HD3 LYS A 91 -5.387 -5.942 -8.196 1.00 0.00 H new ATOM 0 HE2 LYS A 91 -6.052 -3.899 -6.948 1.00 0.00 H new ATOM 0 HE3 LYS A 91 -4.371 -3.424 -6.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 -5.462 -2.286 -8.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 -4.243 -3.304 -9.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 -5.872 -3.765 -9.365 1.00 0.00 H new ATOM 1371 N ASP A 92 -0.831 -7.433 -5.707 1.00 0.00 N ATOM 1372 CA ASP A 92 -0.060 -8.404 -6.473 1.00 0.00 C ATOM 1373 C ASP A 92 0.206 -9.660 -5.650 1.00 0.00 C ATOM 1374 O ASP A 92 0.077 -10.780 -6.146 1.00 0.00 O ATOM 1375 CB ASP A 92 1.264 -7.788 -6.929 1.00 0.00 C ATOM 1376 CG ASP A 92 2.195 -8.811 -7.551 1.00 0.00 C ATOM 1377 OD1 ASP A 92 2.806 -9.595 -6.794 1.00 0.00 O ATOM 1378 OD2 ASP A 92 2.311 -8.829 -8.794 1.00 0.00 O ATOM 0 H ASP A 92 -0.348 -6.551 -5.536 1.00 0.00 H new ATOM 0 HA ASP A 92 -0.644 -8.684 -7.350 1.00 0.00 H new ATOM 0 HB2 ASP A 92 1.064 -6.997 -7.651 1.00 0.00 H new ATOM 0 HB3 ASP A 92 1.758 -7.323 -6.076 1.00 0.00 H new ATOM 1383 N LEU A 93 0.578 -9.467 -4.389 1.00 0.00 N ATOM 1384 CA LEU A 93 0.864 -10.584 -3.496 1.00 0.00 C ATOM 1385 C LEU A 93 -0.385 -11.428 -3.263 1.00 0.00 C ATOM 1386 O LEU A 93 -0.299 -12.640 -3.066 1.00 0.00 O ATOM 1387 CB LEU A 93 1.401 -10.070 -2.159 1.00 0.00 C ATOM 1388 CG LEU A 93 2.851 -9.585 -2.161 1.00 0.00 C ATOM 1389 CD1 LEU A 93 3.097 -8.631 -1.002 1.00 0.00 C ATOM 1390 CD2 LEU A 93 3.809 -10.766 -2.094 1.00 0.00 C ATOM 0 H LEU A 93 0.689 -8.547 -3.962 1.00 0.00 H new ATOM 0 HA LEU A 93 1.621 -11.210 -3.969 1.00 0.00 H new ATOM 0 HB2 LEU A 93 0.765 -9.250 -1.826 1.00 0.00 H new ATOM 0 HB3 LEU A 93 1.306 -10.867 -1.421 1.00 0.00 H new ATOM 0 HG LEU A 93 3.032 -9.048 -3.092 1.00 0.00 H new ATOM 0 HD11 LEU A 93 4.134 -8.297 -1.020 1.00 0.00 H new ATOM 0 HD12 LEU A 93 2.436 -7.769 -1.094 1.00 0.00 H new ATOM 0 HD13 LEU A 93 2.897 -9.143 -0.061 1.00 0.00 H new ATOM 0 HD21 LEU A 93 4.836 -10.402 -2.096 1.00 0.00 H new ATOM 0 HD22 LEU A 93 3.626 -11.331 -1.180 1.00 0.00 H new ATOM 0 HD23 LEU A 93 3.651 -11.412 -2.958 1.00 0.00 H new ATOM 1402 N ILE A 94 -1.544 -10.780 -3.289 1.00 0.00 N ATOM 1403 CA ILE A 94 -2.811 -11.471 -3.085 1.00 0.00 C ATOM 1404 C ILE A 94 -3.241 -12.216 -4.344 1.00 0.00 C ATOM 1405 O ILE A 94 -3.666 -13.368 -4.282 1.00 0.00 O ATOM 1406 CB ILE A 94 -3.927 -10.492 -2.675 1.00 0.00 C ATOM 1407 CG1 ILE A 94 -3.546 -9.761 -1.387 1.00 0.00 C ATOM 1408 CG2 ILE A 94 -5.243 -11.234 -2.500 1.00 0.00 C ATOM 1409 CD1 ILE A 94 -4.358 -8.509 -1.140 1.00 0.00 C ATOM 0 H ILE A 94 -1.632 -9.777 -3.449 1.00 0.00 H new ATOM 0 HA ILE A 94 -2.653 -12.187 -2.279 1.00 0.00 H new ATOM 0 HB ILE A 94 -4.051 -9.753 -3.466 1.00 0.00 H new ATOM 0 HG12 ILE A 94 -3.673 -10.439 -0.543 1.00 0.00 H new ATOM 0 HG13 ILE A 94 -2.489 -9.497 -1.428 1.00 0.00 H new ATOM 0 HG21 ILE A 94 -6.022 -10.529 -2.210 1.00 0.00 H new ATOM 0 HG22 ILE A 94 -5.518 -11.713 -3.440 1.00 0.00 H new ATOM 0 HG23 ILE A 94 -5.133 -11.992 -1.725 1.00 0.00 H new ATOM 0 HD11 ILE A 94 -4.034 -8.043 -0.210 1.00 0.00 H new ATOM 0 HD12 ILE A 94 -4.212 -7.812 -1.965 1.00 0.00 H new ATOM 0 HD13 ILE A 94 -5.414 -8.769 -1.067 1.00 0.00 H new ATOM 1421 N ASN A 95 -3.124 -11.548 -5.488 1.00 0.00 N ATOM 1422 CA ASN A 95 -3.499 -12.147 -6.764 1.00 0.00 C ATOM 1423 C ASN A 95 -2.743 -13.452 -6.995 1.00 0.00 C ATOM 1424 O ASN A 95 -3.290 -14.411 -7.542 1.00 0.00 O ATOM 1425 CB ASN A 95 -3.218 -11.173 -7.911 1.00 0.00 C ATOM 1426 CG ASN A 95 -3.754 -9.783 -7.631 1.00 0.00 C ATOM 1427 OD1 ASN A 95 -4.630 -9.601 -6.785 1.00 0.00 O ATOM 1428 ND2 ASN A 95 -3.228 -8.792 -8.342 1.00 0.00 N ATOM 0 H ASN A 95 -2.773 -10.593 -5.557 1.00 0.00 H new ATOM 0 HA ASN A 95 -4.566 -12.366 -6.734 1.00 0.00 H new ATOM 0 HB2 ASN A 95 -2.143 -11.118 -8.082 1.00 0.00 H new ATOM 0 HB3 ASN A 95 -3.667 -11.555 -8.827 1.00 0.00 H new ATOM 0 HD21 ASN A 95 -3.548 -7.834 -8.197 1.00 0.00 H new ATOM 0 HD22 ASN A 95 -2.504 -8.989 -9.033 1.00 0.00 H new