USER MOD reduce.3.24.130724 H: found=0, std=0, add=602, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 600 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 43 HIS :FLIP no HE2:sc= -2.81! C(o=-5.7!,f=-2.3!) USER MOD Set 1.2: A 76 THR OG1 : rot -119:sc= 0.556 USER MOD Set 2.1: A 60 ASN :FLIP amide:sc= -0.0448 F(o=-6.7!,f=1.2) USER MOD Set 2.2: A 61 SER OG : rot 93:sc= 1.27 USER MOD Set 3.1: A 51 TYR OH : rot 100:sc= 0 USER MOD Set 3.2: A 55 GLN : amide:sc= -0.406 X(o=-0.41,f=-0.53) USER MOD Set 3.3: A 92 GLN : amide:sc= -0.0079 K(o=-0.41,f=-1) USER MOD Set 4.1: A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 4.2: A 46 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.117) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN :FLIP amide:sc= -0.465 F(o=-1.3,f=-0.47) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -82:sc= 1.11 USER MOD Single : A 35 HIS : no HE2:sc= -17.7! C(o=-18!,f=-26!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 MET CE :methyl 144:sc= -2.12 (180deg=-3.74!) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.0281! USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 87:sc= 0.293 USER MOD Single : A 52 CYS SG : rot -36:sc= -10.5! USER MOD Single : A 53 GLN : amide:sc= -0.108 K(o=-0.11,f=-2.4!) USER MOD Single : A 59 MET CE :methyl -148:sc= -0.41 (180deg=-2.12!) USER MOD Single : A 69 GLN :FLIP amide:sc= 0.391 F(o=-1.2!,f=0.39) USER MOD Single : A 74 ASN : amide:sc= -1.83! C(o=-1.8!,f=-2.9!) USER MOD Single : A 75 HIS : no HE2:sc= -17.2! C(o=-17!,f=-24!) USER MOD Single : A 78 LYS NZ :NH3+ 159:sc= -0.0142 (180deg=-0.682) USER MOD Single : A 82 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 91 TYR OH : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 310 N TYR A 21 74.906 3.280 -9.589 1.00 0.00 N ATOM 311 CA TYR A 21 76.089 3.988 -9.000 1.00 0.00 C ATOM 312 C TYR A 21 75.702 4.854 -7.793 1.00 0.00 C ATOM 313 O TYR A 21 74.618 5.396 -7.716 1.00 0.00 O ATOM 314 CB TYR A 21 76.610 4.876 -10.135 1.00 0.00 C ATOM 315 CG TYR A 21 77.076 4.008 -11.282 1.00 0.00 C ATOM 316 CD1 TYR A 21 76.161 3.618 -12.268 1.00 0.00 C ATOM 317 CD2 TYR A 21 78.410 3.587 -11.362 1.00 0.00 C ATOM 318 CE1 TYR A 21 76.576 2.805 -13.330 1.00 0.00 C ATOM 319 CE2 TYR A 21 78.824 2.770 -12.424 1.00 0.00 C ATOM 320 CZ TYR A 21 77.907 2.382 -13.409 1.00 0.00 C ATOM 321 OH TYR A 21 78.310 1.574 -14.453 1.00 0.00 O ATOM 0 HA TYR A 21 76.830 3.278 -8.633 1.00 0.00 H new ATOM 0 HB2 TYR A 21 75.824 5.552 -10.472 1.00 0.00 H new ATOM 0 HB3 TYR A 21 77.432 5.496 -9.777 1.00 0.00 H new ATOM 0 HD1 TYR A 21 75.133 3.945 -12.209 1.00 0.00 H new ATOM 0 HD2 TYR A 21 79.119 3.891 -10.606 1.00 0.00 H new ATOM 0 HE1 TYR A 21 75.868 2.504 -14.088 1.00 0.00 H new ATOM 0 HE2 TYR A 21 79.851 2.440 -12.482 1.00 0.00 H new ATOM 0 HH TYR A 21 79.264 1.372 -14.360 1.00 0.00 H new ATOM 331 N ILE A 22 76.605 4.991 -6.855 1.00 0.00 N ATOM 332 CA ILE A 22 76.335 5.828 -5.648 1.00 0.00 C ATOM 333 C ILE A 22 77.535 6.735 -5.404 1.00 0.00 C ATOM 334 O ILE A 22 78.603 6.476 -5.907 1.00 0.00 O ATOM 335 CB ILE A 22 76.207 4.830 -4.492 1.00 0.00 C ATOM 336 CG1 ILE A 22 77.606 4.245 -4.151 1.00 0.00 C ATOM 337 CG2 ILE A 22 75.246 3.716 -4.916 1.00 0.00 C ATOM 338 CD1 ILE A 22 77.703 2.777 -4.556 1.00 0.00 C ATOM 0 H ILE A 22 77.526 4.554 -6.875 1.00 0.00 H new ATOM 0 HA ILE A 22 75.445 6.448 -5.755 1.00 0.00 H new ATOM 0 HB ILE A 22 75.817 5.326 -3.603 1.00 0.00 H new ATOM 0 HG12 ILE A 22 78.378 4.818 -4.664 1.00 0.00 H new ATOM 0 HG13 ILE A 22 77.794 4.343 -3.082 1.00 0.00 H new ATOM 0 HG21 ILE A 22 75.143 2.996 -4.104 1.00 0.00 H new ATOM 0 HG22 ILE A 22 74.271 4.145 -5.147 1.00 0.00 H new ATOM 0 HG23 ILE A 22 75.639 3.213 -5.799 1.00 0.00 H new ATOM 0 HD11 ILE A 22 78.693 2.395 -4.305 1.00 0.00 H new ATOM 0 HD12 ILE A 22 76.946 2.202 -4.023 1.00 0.00 H new ATOM 0 HD13 ILE A 22 77.540 2.684 -5.630 1.00 0.00 H new ATOM 350 N LYS A 23 77.404 7.753 -4.605 1.00 0.00 N ATOM 351 CA LYS A 23 78.600 8.588 -4.325 1.00 0.00 C ATOM 352 C LYS A 23 79.189 8.154 -2.992 1.00 0.00 C ATOM 353 O LYS A 23 78.693 8.502 -1.936 1.00 0.00 O ATOM 354 CB LYS A 23 78.124 10.036 -4.252 1.00 0.00 C ATOM 355 CG LYS A 23 79.328 10.923 -3.930 1.00 0.00 C ATOM 356 CD LYS A 23 78.938 12.392 -4.059 1.00 0.00 C ATOM 357 CE LYS A 23 78.928 12.787 -5.535 1.00 0.00 C ATOM 358 NZ LYS A 23 79.002 14.272 -5.523 1.00 0.00 N ATOM 0 H LYS A 23 76.541 8.039 -4.143 1.00 0.00 H new ATOM 0 HA LYS A 23 79.364 8.482 -5.095 1.00 0.00 H new ATOM 0 HB2 LYS A 23 77.674 10.336 -5.199 1.00 0.00 H new ATOM 0 HB3 LYS A 23 77.357 10.145 -3.486 1.00 0.00 H new ATOM 0 HG2 LYS A 23 79.682 10.719 -2.919 1.00 0.00 H new ATOM 0 HG3 LYS A 23 80.151 10.695 -4.608 1.00 0.00 H new ATOM 0 HD2 LYS A 23 77.954 12.558 -3.620 1.00 0.00 H new ATOM 0 HD3 LYS A 23 79.642 13.016 -3.509 1.00 0.00 H new ATOM 0 HE2 LYS A 23 79.773 12.352 -6.068 1.00 0.00 H new ATOM 0 HE3 LYS A 23 78.023 12.439 -6.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 79.000 14.628 -6.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 78.181 14.656 -5.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 79.877 14.572 -5.047 1.00 0.00 H new ATOM 372 N LEU A 24 80.246 7.397 -3.026 1.00 0.00 N ATOM 373 CA LEU A 24 80.854 6.948 -1.754 1.00 0.00 C ATOM 374 C LEU A 24 82.205 7.616 -1.576 1.00 0.00 C ATOM 375 O LEU A 24 83.053 7.585 -2.452 1.00 0.00 O ATOM 376 CB LEU A 24 81.024 5.433 -1.877 1.00 0.00 C ATOM 377 CG LEU A 24 81.559 4.871 -0.554 1.00 0.00 C ATOM 378 CD1 LEU A 24 81.026 3.450 -0.327 1.00 0.00 C ATOM 379 CD2 LEU A 24 83.090 4.842 -0.595 1.00 0.00 C ATOM 0 H LEU A 24 80.710 7.073 -3.874 1.00 0.00 H new ATOM 0 HA LEU A 24 80.237 7.206 -0.894 1.00 0.00 H new ATOM 0 HB2 LEU A 24 80.069 4.968 -2.123 1.00 0.00 H new ATOM 0 HB3 LEU A 24 81.712 5.198 -2.689 1.00 0.00 H new ATOM 0 HG LEU A 24 81.224 5.509 0.264 1.00 0.00 H new ATOM 0 HD11 LEU A 24 81.413 3.062 0.615 1.00 0.00 H new ATOM 0 HD12 LEU A 24 79.937 3.471 -0.290 1.00 0.00 H new ATOM 0 HD13 LEU A 24 81.349 2.805 -1.144 1.00 0.00 H new ATOM 0 HD21 LEU A 24 83.472 4.443 0.345 1.00 0.00 H new ATOM 0 HD22 LEU A 24 83.420 4.209 -1.419 1.00 0.00 H new ATOM 0 HD23 LEU A 24 83.469 5.854 -0.740 1.00 0.00 H new ATOM 391 N LYS A 25 82.422 8.214 -0.450 1.00 0.00 N ATOM 392 CA LYS A 25 83.725 8.863 -0.223 1.00 0.00 C ATOM 393 C LYS A 25 84.401 8.217 0.985 1.00 0.00 C ATOM 394 O LYS A 25 83.773 7.940 1.994 1.00 0.00 O ATOM 395 CB LYS A 25 83.409 10.342 0.037 1.00 0.00 C ATOM 396 CG LYS A 25 82.615 10.495 1.344 1.00 0.00 C ATOM 397 CD LYS A 25 81.574 11.616 1.206 1.00 0.00 C ATOM 398 CE LYS A 25 81.098 12.050 2.594 1.00 0.00 C ATOM 399 NZ LYS A 25 79.880 11.237 2.847 1.00 0.00 N ATOM 0 H LYS A 25 81.756 8.281 0.319 1.00 0.00 H new ATOM 0 HA LYS A 25 84.405 8.758 -1.069 1.00 0.00 H new ATOM 0 HB2 LYS A 25 84.335 10.914 0.097 1.00 0.00 H new ATOM 0 HB3 LYS A 25 82.835 10.750 -0.795 1.00 0.00 H new ATOM 0 HG2 LYS A 25 82.118 9.556 1.588 1.00 0.00 H new ATOM 0 HG3 LYS A 25 83.294 10.719 2.166 1.00 0.00 H new ATOM 0 HD2 LYS A 25 82.007 12.465 0.677 1.00 0.00 H new ATOM 0 HD3 LYS A 25 80.728 11.269 0.613 1.00 0.00 H new ATOM 0 HE2 LYS A 25 81.861 11.865 3.350 1.00 0.00 H new ATOM 0 HE3 LYS A 25 80.875 13.117 2.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 79.491 11.476 3.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 79.170 11.439 2.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 80.126 10.227 2.822 1.00 0.00 H new ATOM 413 N VAL A 26 85.672 7.964 0.900 1.00 0.00 N ATOM 414 CA VAL A 26 86.370 7.343 2.058 1.00 0.00 C ATOM 415 C VAL A 26 87.639 8.135 2.370 1.00 0.00 C ATOM 416 O VAL A 26 88.277 8.673 1.488 1.00 0.00 O ATOM 417 CB VAL A 26 86.720 5.915 1.636 1.00 0.00 C ATOM 418 CG1 VAL A 26 85.455 5.178 1.184 1.00 0.00 C ATOM 419 CG2 VAL A 26 87.747 5.942 0.504 1.00 0.00 C ATOM 0 H VAL A 26 86.256 8.157 0.087 1.00 0.00 H new ATOM 0 HA VAL A 26 85.748 7.341 2.953 1.00 0.00 H new ATOM 0 HB VAL A 26 87.149 5.388 2.488 1.00 0.00 H new ATOM 0 HG11 VAL A 26 85.713 4.162 0.885 1.00 0.00 H new ATOM 0 HG12 VAL A 26 84.740 5.144 2.006 1.00 0.00 H new ATOM 0 HG13 VAL A 26 85.011 5.703 0.338 1.00 0.00 H new ATOM 0 HG21 VAL A 26 87.991 4.921 0.209 1.00 0.00 H new ATOM 0 HG22 VAL A 26 87.333 6.477 -0.350 1.00 0.00 H new ATOM 0 HG23 VAL A 26 88.651 6.447 0.845 1.00 0.00 H new ATOM 429 N ILE A 27 88.016 8.208 3.616 1.00 0.00 N ATOM 430 CA ILE A 27 89.249 8.967 3.974 1.00 0.00 C ATOM 431 C ILE A 27 90.170 8.095 4.837 1.00 0.00 C ATOM 432 O ILE A 27 89.713 7.237 5.563 1.00 0.00 O ATOM 433 CB ILE A 27 88.745 10.173 4.771 1.00 0.00 C ATOM 434 CG1 ILE A 27 87.940 9.677 5.974 1.00 0.00 C ATOM 435 CG2 ILE A 27 87.856 11.046 3.877 1.00 0.00 C ATOM 436 CD1 ILE A 27 87.788 10.801 6.999 1.00 0.00 C ATOM 0 H ILE A 27 87.526 7.777 4.400 1.00 0.00 H new ATOM 0 HA ILE A 27 89.825 9.267 3.099 1.00 0.00 H new ATOM 0 HB ILE A 27 89.592 10.765 5.117 1.00 0.00 H new ATOM 0 HG12 ILE A 27 86.958 9.335 5.649 1.00 0.00 H new ATOM 0 HG13 ILE A 27 88.440 8.823 6.430 1.00 0.00 H new ATOM 0 HG21 ILE A 27 87.498 11.904 4.446 1.00 0.00 H new ATOM 0 HG22 ILE A 27 88.432 11.394 3.020 1.00 0.00 H new ATOM 0 HG23 ILE A 27 87.005 10.461 3.529 1.00 0.00 H new ATOM 0 HD11 ILE A 27 87.214 10.440 7.852 1.00 0.00 H new ATOM 0 HD12 ILE A 27 88.774 11.123 7.335 1.00 0.00 H new ATOM 0 HD13 ILE A 27 87.268 11.643 6.542 1.00 0.00 H new ATOM 448 N GLY A 28 91.462 8.296 4.760 1.00 0.00 N ATOM 449 CA GLY A 28 92.381 7.458 5.580 1.00 0.00 C ATOM 450 C GLY A 28 93.274 8.334 6.469 1.00 0.00 C ATOM 451 O GLY A 28 93.614 9.448 6.119 1.00 0.00 O ATOM 0 H GLY A 28 91.913 8.996 4.171 1.00 0.00 H new ATOM 0 HA2 GLY A 28 91.801 6.775 6.201 1.00 0.00 H new ATOM 0 HA3 GLY A 28 93.001 6.845 4.926 1.00 0.00 H new ATOM 455 N GLN A 29 93.649 7.828 7.623 1.00 0.00 N ATOM 456 CA GLN A 29 94.515 8.607 8.570 1.00 0.00 C ATOM 457 C GLN A 29 95.830 9.027 7.917 1.00 0.00 C ATOM 458 O GLN A 29 96.561 9.842 8.448 1.00 0.00 O ATOM 459 CB GLN A 29 94.768 7.668 9.748 1.00 0.00 C ATOM 460 CG GLN A 29 95.553 8.406 10.835 1.00 0.00 C ATOM 461 CD GLN A 29 94.687 9.519 11.429 1.00 0.00 C ATOM 462 OE1 GLN A 29 94.631 10.679 10.832 1.00 0.00 O flip ATOM 463 NE2 GLN A 29 94.051 9.329 12.445 1.00 0.00 N flip ATOM 0 H GLN A 29 93.389 6.898 7.952 1.00 0.00 H new ATOM 0 HA GLN A 29 94.030 9.533 8.880 1.00 0.00 H new ATOM 0 HB2 GLN A 29 93.820 7.309 10.150 1.00 0.00 H new ATOM 0 HB3 GLN A 29 95.325 6.792 9.415 1.00 0.00 H new ATOM 0 HG2 GLN A 29 95.854 7.709 11.617 1.00 0.00 H new ATOM 0 HG3 GLN A 29 96.466 8.827 10.415 1.00 0.00 H new ATOM 0 HE21 GLN A 29 94.094 8.423 12.912 1.00 0.00 H new ATOM 0 HE22 GLN A 29 93.473 10.075 12.832 1.00 0.00 H new ATOM 472 N ASP A 30 96.128 8.510 6.761 1.00 0.00 N ATOM 473 CA ASP A 30 97.376 8.923 6.067 1.00 0.00 C ATOM 474 C ASP A 30 97.166 10.286 5.400 1.00 0.00 C ATOM 475 O ASP A 30 97.937 10.690 4.558 1.00 0.00 O ATOM 476 CB ASP A 30 97.615 7.844 5.013 1.00 0.00 C ATOM 477 CG ASP A 30 96.419 7.802 4.065 1.00 0.00 C ATOM 478 OD1 ASP A 30 95.514 8.599 4.252 1.00 0.00 O ATOM 479 OD2 ASP A 30 96.419 6.969 3.173 1.00 0.00 O ATOM 0 H ASP A 30 95.562 7.820 6.267 1.00 0.00 H new ATOM 0 HA ASP A 30 98.222 9.021 6.747 1.00 0.00 H new ATOM 0 HB2 ASP A 30 98.529 8.056 4.457 1.00 0.00 H new ATOM 0 HB3 ASP A 30 97.751 6.874 5.491 1.00 0.00 H new ATOM 484 N SER A 31 96.112 10.981 5.768 1.00 0.00 N ATOM 485 CA SER A 31 95.804 12.311 5.169 1.00 0.00 C ATOM 486 C SER A 31 95.360 12.146 3.717 1.00 0.00 C ATOM 487 O SER A 31 95.616 12.979 2.871 1.00 0.00 O ATOM 488 CB SER A 31 97.092 13.126 5.277 1.00 0.00 C ATOM 489 OG SER A 31 97.444 13.260 6.649 1.00 0.00 O ATOM 0 H SER A 31 95.443 10.671 6.473 1.00 0.00 H new ATOM 0 HA SER A 31 94.986 12.814 5.685 1.00 0.00 H new ATOM 0 HB2 SER A 31 97.895 12.634 4.729 1.00 0.00 H new ATOM 0 HB3 SER A 31 96.954 14.109 4.826 1.00 0.00 H new ATOM 0 HG SER A 31 98.271 13.781 6.725 1.00 0.00 H new ATOM 495 N SER A 32 94.657 11.079 3.439 1.00 0.00 N ATOM 496 CA SER A 32 94.157 10.852 2.053 1.00 0.00 C ATOM 497 C SER A 32 92.640 11.046 2.022 1.00 0.00 C ATOM 498 O SER A 32 91.940 10.643 2.929 1.00 0.00 O ATOM 499 CB SER A 32 94.499 9.396 1.729 1.00 0.00 C ATOM 500 OG SER A 32 93.716 8.531 2.545 1.00 0.00 O ATOM 0 H SER A 32 94.408 10.355 4.113 1.00 0.00 H new ATOM 0 HA SER A 32 94.602 11.543 1.336 1.00 0.00 H new ATOM 0 HB2 SER A 32 94.307 9.192 0.676 1.00 0.00 H new ATOM 0 HB3 SER A 32 95.560 9.214 1.901 1.00 0.00 H new ATOM 0 HG SER A 32 94.134 8.447 3.428 1.00 0.00 H new ATOM 506 N GLU A 33 92.124 11.653 0.991 1.00 0.00 N ATOM 507 CA GLU A 33 90.649 11.854 0.922 1.00 0.00 C ATOM 508 C GLU A 33 90.100 11.409 -0.437 1.00 0.00 C ATOM 509 O GLU A 33 90.590 11.798 -1.479 1.00 0.00 O ATOM 510 CB GLU A 33 90.430 13.350 1.141 1.00 0.00 C ATOM 511 CG GLU A 33 88.942 13.663 1.014 1.00 0.00 C ATOM 512 CD GLU A 33 88.621 14.960 1.762 1.00 0.00 C ATOM 513 OE1 GLU A 33 89.506 15.472 2.427 1.00 0.00 O ATOM 514 OE2 GLU A 33 87.496 15.424 1.657 1.00 0.00 O ATOM 0 H GLU A 33 92.654 12.016 0.199 1.00 0.00 H new ATOM 0 HA GLU A 33 90.125 11.260 1.671 1.00 0.00 H new ATOM 0 HB2 GLU A 33 90.793 13.642 2.126 1.00 0.00 H new ATOM 0 HB3 GLU A 33 90.998 13.924 0.409 1.00 0.00 H new ATOM 0 HG2 GLU A 33 88.670 13.761 -0.037 1.00 0.00 H new ATOM 0 HG3 GLU A 33 88.352 12.842 1.421 1.00 0.00 H new ATOM 521 N ILE A 34 89.072 10.598 -0.422 1.00 0.00 N ATOM 522 CA ILE A 34 88.460 10.118 -1.698 1.00 0.00 C ATOM 523 C ILE A 34 86.968 10.439 -1.721 1.00 0.00 C ATOM 524 O ILE A 34 86.247 10.157 -0.784 1.00 0.00 O ATOM 525 CB ILE A 34 88.652 8.604 -1.693 1.00 0.00 C ATOM 526 CG1 ILE A 34 90.135 8.269 -1.734 1.00 0.00 C ATOM 527 CG2 ILE A 34 87.956 7.971 -2.897 1.00 0.00 C ATOM 528 CD1 ILE A 34 90.839 9.096 -2.819 1.00 0.00 C ATOM 0 H ILE A 34 88.628 10.246 0.426 1.00 0.00 H new ATOM 0 HA ILE A 34 88.916 10.593 -2.567 1.00 0.00 H new ATOM 0 HB ILE A 34 88.212 8.205 -0.779 1.00 0.00 H new ATOM 0 HG12 ILE A 34 90.587 8.471 -0.763 1.00 0.00 H new ATOM 0 HG13 ILE A 34 90.269 7.206 -1.933 1.00 0.00 H new ATOM 0 HG21 ILE A 34 88.104 6.891 -2.877 1.00 0.00 H new ATOM 0 HG22 ILE A 34 86.889 8.192 -2.858 1.00 0.00 H new ATOM 0 HG23 ILE A 34 88.378 8.378 -3.816 1.00 0.00 H new ATOM 0 HD11 ILE A 34 91.900 8.846 -2.837 1.00 0.00 H new ATOM 0 HD12 ILE A 34 90.397 8.873 -3.790 1.00 0.00 H new ATOM 0 HD13 ILE A 34 90.720 10.158 -2.602 1.00 0.00 H new ATOM 540 N HIS A 35 86.492 10.995 -2.793 1.00 0.00 N ATOM 541 CA HIS A 35 85.042 11.296 -2.885 1.00 0.00 C ATOM 542 C HIS A 35 84.556 10.975 -4.299 1.00 0.00 C ATOM 543 O HIS A 35 84.506 11.842 -5.151 1.00 0.00 O ATOM 544 CB HIS A 35 84.911 12.788 -2.605 1.00 0.00 C ATOM 545 CG HIS A 35 85.295 13.060 -1.182 1.00 0.00 C ATOM 546 ND1 HIS A 35 84.384 13.033 -0.136 1.00 0.00 N ATOM 547 CD2 HIS A 35 86.498 13.357 -0.624 1.00 0.00 C ATOM 548 CE1 HIS A 35 85.062 13.309 0.996 1.00 0.00 C ATOM 549 NE2 HIS A 35 86.352 13.515 0.750 1.00 0.00 N ATOM 0 H HIS A 35 87.044 11.255 -3.611 1.00 0.00 H new ATOM 0 HA HIS A 35 84.449 10.710 -2.183 1.00 0.00 H new ATOM 0 HB2 HIS A 35 85.551 13.354 -3.281 1.00 0.00 H new ATOM 0 HB3 HIS A 35 83.887 13.115 -2.787 1.00 0.00 H new ATOM 0 HD1 HIS A 35 83.385 12.840 -0.210 1.00 0.00 H new ATOM 0 HD2 HIS A 35 87.427 13.455 -1.166 1.00 0.00 H new ATOM 0 HE1 HIS A 35 84.614 13.357 1.978 1.00 0.00 H new ATOM 557 N PHE A 36 84.232 9.745 -4.581 1.00 0.00 N ATOM 558 CA PHE A 36 83.795 9.412 -5.966 1.00 0.00 C ATOM 559 C PHE A 36 82.636 8.407 -5.937 1.00 0.00 C ATOM 560 O PHE A 36 82.302 7.873 -4.899 1.00 0.00 O ATOM 561 CB PHE A 36 85.056 8.820 -6.600 1.00 0.00 C ATOM 562 CG PHE A 36 85.337 7.451 -6.030 1.00 0.00 C ATOM 563 CD1 PHE A 36 85.774 7.316 -4.705 1.00 0.00 C ATOM 564 CD2 PHE A 36 85.175 6.312 -6.829 1.00 0.00 C ATOM 565 CE1 PHE A 36 86.043 6.045 -4.181 1.00 0.00 C ATOM 566 CE2 PHE A 36 85.446 5.043 -6.302 1.00 0.00 C ATOM 567 CZ PHE A 36 85.881 4.913 -4.977 1.00 0.00 C ATOM 0 H PHE A 36 84.250 8.965 -3.924 1.00 0.00 H new ATOM 0 HA PHE A 36 83.417 10.268 -6.525 1.00 0.00 H new ATOM 0 HB2 PHE A 36 84.930 8.752 -7.681 1.00 0.00 H new ATOM 0 HB3 PHE A 36 85.906 9.478 -6.418 1.00 0.00 H new ATOM 0 HD1 PHE A 36 85.903 8.193 -4.088 1.00 0.00 H new ATOM 0 HD2 PHE A 36 84.841 6.412 -7.851 1.00 0.00 H new ATOM 0 HE1 PHE A 36 86.376 5.942 -3.159 1.00 0.00 H new ATOM 0 HE2 PHE A 36 85.320 4.165 -6.917 1.00 0.00 H new ATOM 0 HZ PHE A 36 86.091 3.934 -4.572 1.00 0.00 H new ATOM 577 N LYS A 37 81.997 8.159 -7.056 1.00 0.00 N ATOM 578 CA LYS A 37 80.844 7.205 -7.044 1.00 0.00 C ATOM 579 C LYS A 37 81.220 5.854 -7.669 1.00 0.00 C ATOM 580 O LYS A 37 81.929 5.781 -8.653 1.00 0.00 O ATOM 581 CB LYS A 37 79.745 7.864 -7.890 1.00 0.00 C ATOM 582 CG LYS A 37 79.371 9.240 -7.332 1.00 0.00 C ATOM 583 CD LYS A 37 78.913 10.138 -8.484 1.00 0.00 C ATOM 584 CE LYS A 37 77.648 9.561 -9.132 1.00 0.00 C ATOM 585 NZ LYS A 37 77.429 10.399 -10.346 1.00 0.00 N ATOM 0 H LYS A 37 82.220 8.569 -7.963 1.00 0.00 H new ATOM 0 HA LYS A 37 80.526 7.007 -6.020 1.00 0.00 H new ATOM 0 HB2 LYS A 37 80.087 7.966 -8.920 1.00 0.00 H new ATOM 0 HB3 LYS A 37 78.863 7.224 -7.909 1.00 0.00 H new ATOM 0 HG2 LYS A 37 78.577 9.143 -6.592 1.00 0.00 H new ATOM 0 HG3 LYS A 37 80.227 9.686 -6.825 1.00 0.00 H new ATOM 0 HD2 LYS A 37 78.715 11.144 -8.114 1.00 0.00 H new ATOM 0 HD3 LYS A 37 79.706 10.222 -9.227 1.00 0.00 H new ATOM 0 HE2 LYS A 37 77.781 8.511 -9.394 1.00 0.00 H new ATOM 0 HE3 LYS A 37 76.796 9.615 -8.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 76.580 10.068 -10.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 77.300 11.392 -10.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 78.254 10.322 -10.974 1.00 0.00 H new ATOM 599 N VAL A 38 80.710 4.790 -7.104 1.00 0.00 N ATOM 600 CA VAL A 38 80.975 3.417 -7.638 1.00 0.00 C ATOM 601 C VAL A 38 79.650 2.655 -7.673 1.00 0.00 C ATOM 602 O VAL A 38 78.601 3.222 -7.439 1.00 0.00 O ATOM 603 CB VAL A 38 81.919 2.757 -6.632 1.00 0.00 C ATOM 604 CG1 VAL A 38 82.583 1.536 -7.270 1.00 0.00 C ATOM 605 CG2 VAL A 38 82.990 3.754 -6.205 1.00 0.00 C ATOM 0 H VAL A 38 80.110 4.814 -6.280 1.00 0.00 H new ATOM 0 HA VAL A 38 81.406 3.430 -8.639 1.00 0.00 H new ATOM 0 HB VAL A 38 81.348 2.441 -5.759 1.00 0.00 H new ATOM 0 HG11 VAL A 38 83.255 1.069 -6.550 1.00 0.00 H new ATOM 0 HG12 VAL A 38 81.817 0.820 -7.569 1.00 0.00 H new ATOM 0 HG13 VAL A 38 83.151 1.847 -8.147 1.00 0.00 H new ATOM 0 HG21 VAL A 38 83.662 3.282 -5.488 1.00 0.00 H new ATOM 0 HG22 VAL A 38 83.558 4.074 -7.078 1.00 0.00 H new ATOM 0 HG23 VAL A 38 82.517 4.620 -5.743 1.00 0.00 H new ATOM 615 N LYS A 39 79.674 1.377 -7.935 1.00 0.00 N ATOM 616 CA LYS A 39 78.395 0.616 -7.945 1.00 0.00 C ATOM 617 C LYS A 39 78.349 -0.357 -6.758 1.00 0.00 C ATOM 618 O LYS A 39 79.329 -0.986 -6.415 1.00 0.00 O ATOM 619 CB LYS A 39 78.350 -0.117 -9.289 1.00 0.00 C ATOM 620 CG LYS A 39 79.576 -1.014 -9.469 1.00 0.00 C ATOM 621 CD LYS A 39 79.288 -2.015 -10.591 1.00 0.00 C ATOM 622 CE LYS A 39 80.434 -2.011 -11.604 1.00 0.00 C ATOM 623 NZ LYS A 39 80.163 -3.182 -12.483 1.00 0.00 N ATOM 0 H LYS A 39 80.512 0.833 -8.140 1.00 0.00 H new ATOM 0 HA LYS A 39 77.528 1.268 -7.839 1.00 0.00 H new ATOM 0 HB2 LYS A 39 77.443 -0.719 -9.348 1.00 0.00 H new ATOM 0 HB3 LYS A 39 78.304 0.609 -10.101 1.00 0.00 H new ATOM 0 HG2 LYS A 39 80.452 -0.413 -9.714 1.00 0.00 H new ATOM 0 HG3 LYS A 39 79.800 -1.540 -8.541 1.00 0.00 H new ATOM 0 HD2 LYS A 39 79.164 -3.015 -10.174 1.00 0.00 H new ATOM 0 HD3 LYS A 39 78.352 -1.758 -11.087 1.00 0.00 H new ATOM 0 HE2 LYS A 39 80.455 -1.083 -12.175 1.00 0.00 H new ATOM 0 HE3 LYS A 39 81.401 -2.102 -11.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 80.906 -3.251 -13.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 80.155 -4.051 -11.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 79.239 -3.063 -12.945 1.00 0.00 H new ATOM 637 N MET A 40 77.206 -0.472 -6.129 1.00 0.00 N ATOM 638 CA MET A 40 77.066 -1.384 -4.956 1.00 0.00 C ATOM 639 C MET A 40 75.820 -2.247 -5.107 1.00 0.00 C ATOM 640 O MET A 40 74.845 -2.087 -4.401 1.00 0.00 O ATOM 641 CB MET A 40 76.939 -0.469 -3.735 1.00 0.00 C ATOM 642 CG MET A 40 78.319 0.085 -3.370 1.00 0.00 C ATOM 643 SD MET A 40 78.189 1.201 -1.942 1.00 0.00 S ATOM 644 CE MET A 40 77.498 0.023 -0.754 1.00 0.00 C ATOM 0 H MET A 40 76.357 0.033 -6.382 1.00 0.00 H new ATOM 0 HA MET A 40 77.916 -2.060 -4.864 1.00 0.00 H new ATOM 0 HB2 MET A 40 76.251 0.349 -3.950 1.00 0.00 H new ATOM 0 HB3 MET A 40 76.523 -1.023 -2.893 1.00 0.00 H new ATOM 0 HG2 MET A 40 78.999 -0.735 -3.139 1.00 0.00 H new ATOM 0 HG3 MET A 40 78.741 0.619 -4.221 1.00 0.00 H new ATOM 0 HE1 MET A 40 77.903 0.226 0.237 1.00 0.00 H new ATOM 0 HE2 MET A 40 76.413 0.124 -0.730 1.00 0.00 H new ATOM 0 HE3 MET A 40 77.761 -0.992 -1.053 1.00 0.00 H new ATOM 654 N THR A 41 75.875 -3.191 -5.994 1.00 0.00 N ATOM 655 CA THR A 41 74.735 -4.119 -6.180 1.00 0.00 C ATOM 656 C THR A 41 75.037 -5.386 -5.390 1.00 0.00 C ATOM 657 O THR A 41 74.156 -6.133 -5.012 1.00 0.00 O ATOM 658 CB THR A 41 74.698 -4.399 -7.678 1.00 0.00 C ATOM 659 OG1 THR A 41 74.483 -3.184 -8.387 1.00 0.00 O ATOM 660 CG2 THR A 41 73.578 -5.383 -7.983 1.00 0.00 C ATOM 0 H THR A 41 76.672 -3.362 -6.607 1.00 0.00 H new ATOM 0 HA THR A 41 73.779 -3.725 -5.837 1.00 0.00 H new ATOM 0 HB THR A 41 75.649 -4.830 -7.991 1.00 0.00 H new ATOM 0 HG1 THR A 41 74.461 -3.366 -9.350 1.00 0.00 H new ATOM 0 HG21 THR A 41 73.551 -5.583 -9.054 1.00 0.00 H new ATOM 0 HG22 THR A 41 73.755 -6.314 -7.444 1.00 0.00 H new ATOM 0 HG23 THR A 41 72.625 -4.958 -7.670 1.00 0.00 H new ATOM 668 N THR A 42 76.294 -5.607 -5.118 1.00 0.00 N ATOM 669 CA THR A 42 76.696 -6.795 -4.329 1.00 0.00 C ATOM 670 C THR A 42 76.923 -6.340 -2.883 1.00 0.00 C ATOM 671 O THR A 42 75.994 -6.233 -2.118 1.00 0.00 O ATOM 672 CB THR A 42 77.994 -7.277 -4.978 1.00 0.00 C ATOM 673 OG1 THR A 42 79.038 -6.353 -4.703 1.00 0.00 O ATOM 674 CG2 THR A 42 77.804 -7.374 -6.493 1.00 0.00 C ATOM 0 H THR A 42 77.064 -5.007 -5.414 1.00 0.00 H new ATOM 0 HA THR A 42 75.955 -7.595 -4.315 1.00 0.00 H new ATOM 0 HB THR A 42 78.253 -8.256 -4.574 1.00 0.00 H new ATOM 0 HG1 THR A 42 79.869 -6.665 -5.118 1.00 0.00 H new ATOM 0 HG21 THR A 42 78.730 -7.718 -6.955 1.00 0.00 H new ATOM 0 HG22 THR A 42 77.004 -8.080 -6.715 1.00 0.00 H new ATOM 0 HG23 THR A 42 77.543 -6.393 -6.890 1.00 0.00 H new ATOM 682 N HIS A 43 78.136 -6.024 -2.516 1.00 0.00 N ATOM 683 CA HIS A 43 78.391 -5.522 -1.132 1.00 0.00 C ATOM 684 C HIS A 43 79.319 -4.312 -1.218 1.00 0.00 C ATOM 685 O HIS A 43 79.802 -3.971 -2.280 1.00 0.00 O ATOM 686 CB HIS A 43 79.044 -6.679 -0.363 1.00 0.00 C ATOM 687 CG HIS A 43 78.147 -7.880 -0.440 1.00 0.00 C ATOM 688 ND1 HIS A 43 76.886 -8.107 0.040 1.00 0.00 N flip ATOM 689 CD2 HIS A 43 78.520 -9.045 -1.091 1.00 0.00 C flip ATOM 690 CE1 HIS A 43 76.477 -9.392 -0.299 1.00 0.00 C flip ATOM 691 NE2 HIS A 43 77.499 -9.914 -0.981 1.00 0.00 N flip ATOM 0 H HIS A 43 78.961 -6.091 -3.112 1.00 0.00 H new ATOM 0 HA HIS A 43 77.480 -5.208 -0.623 1.00 0.00 H new ATOM 0 HB2 HIS A 43 80.021 -6.910 -0.788 1.00 0.00 H new ATOM 0 HB3 HIS A 43 79.207 -6.396 0.677 1.00 0.00 H new ATOM 0 HD1 HIS A 43 76.329 -7.434 0.567 1.00 0.00 H new ATOM 0 HD2 HIS A 43 79.459 -9.223 -1.595 1.00 0.00 H new ATOM 0 HE1 HIS A 43 75.536 -9.866 -0.062 1.00 0.00 H new ATOM 699 N LEU A 44 79.589 -3.661 -0.124 1.00 0.00 N ATOM 700 CA LEU A 44 80.503 -2.486 -0.186 1.00 0.00 C ATOM 701 C LEU A 44 81.880 -2.933 -0.688 1.00 0.00 C ATOM 702 O LEU A 44 82.755 -2.125 -0.926 1.00 0.00 O ATOM 703 CB LEU A 44 80.592 -1.945 1.241 1.00 0.00 C ATOM 704 CG LEU A 44 81.059 -3.055 2.175 1.00 0.00 C ATOM 705 CD1 LEU A 44 82.581 -3.021 2.273 1.00 0.00 C ATOM 706 CD2 LEU A 44 80.448 -2.839 3.561 1.00 0.00 C ATOM 0 H LEU A 44 79.222 -3.886 0.801 1.00 0.00 H new ATOM 0 HA LEU A 44 80.140 -1.719 -0.870 1.00 0.00 H new ATOM 0 HB2 LEU A 44 81.286 -1.105 1.281 1.00 0.00 H new ATOM 0 HB3 LEU A 44 79.620 -1.570 1.561 1.00 0.00 H new ATOM 0 HG LEU A 44 80.742 -4.023 1.787 1.00 0.00 H new ATOM 0 HD11 LEU A 44 82.920 -3.813 2.940 1.00 0.00 H new ATOM 0 HD12 LEU A 44 83.013 -3.170 1.283 1.00 0.00 H new ATOM 0 HD13 LEU A 44 82.899 -2.055 2.666 1.00 0.00 H new ATOM 0 HD21 LEU A 44 80.780 -3.631 4.232 1.00 0.00 H new ATOM 0 HD22 LEU A 44 80.768 -1.874 3.953 1.00 0.00 H new ATOM 0 HD23 LEU A 44 79.361 -2.858 3.486 1.00 0.00 H new ATOM 718 N LYS A 45 82.081 -4.219 -0.847 1.00 0.00 N ATOM 719 CA LYS A 45 83.398 -4.714 -1.326 1.00 0.00 C ATOM 720 C LYS A 45 83.724 -4.117 -2.697 1.00 0.00 C ATOM 721 O LYS A 45 84.849 -3.829 -2.979 1.00 0.00 O ATOM 722 CB LYS A 45 83.250 -6.238 -1.460 1.00 0.00 C ATOM 723 CG LYS A 45 82.376 -6.556 -2.680 1.00 0.00 C ATOM 724 CD LYS A 45 82.283 -8.069 -2.897 1.00 0.00 C ATOM 725 CE LYS A 45 83.688 -8.665 -3.022 1.00 0.00 C ATOM 726 NZ LYS A 45 83.469 -10.081 -3.427 1.00 0.00 N ATOM 0 H LYS A 45 81.386 -4.943 -0.664 1.00 0.00 H new ATOM 0 HA LYS A 45 84.197 -4.435 -0.640 1.00 0.00 H new ATOM 0 HB2 LYS A 45 84.230 -6.702 -1.569 1.00 0.00 H new ATOM 0 HB3 LYS A 45 82.800 -6.652 -0.558 1.00 0.00 H new ATOM 0 HG2 LYS A 45 81.378 -6.142 -2.537 1.00 0.00 H new ATOM 0 HG3 LYS A 45 82.794 -6.081 -3.567 1.00 0.00 H new ATOM 0 HD2 LYS A 45 81.755 -8.533 -2.064 1.00 0.00 H new ATOM 0 HD3 LYS A 45 81.707 -8.281 -3.798 1.00 0.00 H new ATOM 0 HE2 LYS A 45 84.280 -8.129 -3.764 1.00 0.00 H new ATOM 0 HE3 LYS A 45 84.229 -8.603 -2.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 84.387 -10.558 -3.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 82.908 -10.568 -2.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 82.958 -10.108 -4.332 1.00 0.00 H new ATOM 740 N LYS A 46 82.767 -3.929 -3.566 1.00 0.00 N ATOM 741 CA LYS A 46 83.129 -3.358 -4.897 1.00 0.00 C ATOM 742 C LYS A 46 83.791 -1.996 -4.706 1.00 0.00 C ATOM 743 O LYS A 46 84.847 -1.726 -5.244 1.00 0.00 O ATOM 744 CB LYS A 46 81.815 -3.210 -5.665 1.00 0.00 C ATOM 745 CG LYS A 46 81.373 -4.574 -6.192 1.00 0.00 C ATOM 746 CD LYS A 46 82.159 -4.916 -7.463 1.00 0.00 C ATOM 747 CE LYS A 46 81.788 -3.935 -8.581 1.00 0.00 C ATOM 748 NZ LYS A 46 82.067 -4.667 -9.848 1.00 0.00 N ATOM 0 H LYS A 46 81.779 -4.138 -3.421 1.00 0.00 H new ATOM 0 HA LYS A 46 83.830 -3.995 -5.437 1.00 0.00 H new ATOM 0 HB2 LYS A 46 81.046 -2.794 -5.014 1.00 0.00 H new ATOM 0 HB3 LYS A 46 81.943 -2.513 -6.493 1.00 0.00 H new ATOM 0 HG2 LYS A 46 81.539 -5.339 -5.433 1.00 0.00 H new ATOM 0 HG3 LYS A 46 80.304 -4.563 -6.406 1.00 0.00 H new ATOM 0 HD2 LYS A 46 83.230 -4.867 -7.264 1.00 0.00 H new ATOM 0 HD3 LYS A 46 81.939 -5.937 -7.774 1.00 0.00 H new ATOM 0 HE2 LYS A 46 80.740 -3.643 -8.517 1.00 0.00 H new ATOM 0 HE3 LYS A 46 82.378 -3.021 -8.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 82.335 -3.988 -10.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 82.846 -5.339 -9.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 81.215 -5.185 -10.144 1.00 0.00 H new ATOM 762 N LEU A 47 83.187 -1.141 -3.936 1.00 0.00 N ATOM 763 CA LEU A 47 83.789 0.200 -3.705 1.00 0.00 C ATOM 764 C LEU A 47 85.139 0.074 -2.999 1.00 0.00 C ATOM 765 O LEU A 47 86.129 0.648 -3.415 1.00 0.00 O ATOM 766 CB LEU A 47 82.778 0.915 -2.798 1.00 0.00 C ATOM 767 CG LEU A 47 83.261 2.327 -2.411 1.00 0.00 C ATOM 768 CD1 LEU A 47 84.098 2.267 -1.129 1.00 0.00 C ATOM 769 CD2 LEU A 47 84.100 2.941 -3.526 1.00 0.00 C ATOM 0 H LEU A 47 82.303 -1.311 -3.456 1.00 0.00 H new ATOM 0 HA LEU A 47 83.976 0.737 -4.635 1.00 0.00 H new ATOM 0 HB2 LEU A 47 81.817 0.986 -3.308 1.00 0.00 H new ATOM 0 HB3 LEU A 47 82.617 0.325 -1.896 1.00 0.00 H new ATOM 0 HG LEU A 47 82.380 2.948 -2.247 1.00 0.00 H new ATOM 0 HD11 LEU A 47 84.433 3.270 -0.866 1.00 0.00 H new ATOM 0 HD12 LEU A 47 83.493 1.862 -0.318 1.00 0.00 H new ATOM 0 HD13 LEU A 47 84.964 1.625 -1.290 1.00 0.00 H new ATOM 0 HD21 LEU A 47 84.428 3.937 -3.228 1.00 0.00 H new ATOM 0 HD22 LEU A 47 84.971 2.313 -3.714 1.00 0.00 H new ATOM 0 HD23 LEU A 47 83.502 3.013 -4.434 1.00 0.00 H new ATOM 781 N LYS A 48 85.188 -0.653 -1.919 1.00 0.00 N ATOM 782 CA LYS A 48 86.473 -0.782 -1.178 1.00 0.00 C ATOM 783 C LYS A 48 87.446 -1.743 -1.889 1.00 0.00 C ATOM 784 O LYS A 48 88.648 -1.576 -1.820 1.00 0.00 O ATOM 785 CB LYS A 48 86.074 -1.276 0.220 1.00 0.00 C ATOM 786 CG LYS A 48 85.581 -2.722 0.175 1.00 0.00 C ATOM 787 CD LYS A 48 86.736 -3.640 0.588 1.00 0.00 C ATOM 788 CE LYS A 48 86.212 -5.041 0.912 1.00 0.00 C ATOM 789 NZ LYS A 48 86.641 -5.290 2.317 1.00 0.00 N ATOM 0 H LYS A 48 84.399 -1.161 -1.519 1.00 0.00 H new ATOM 0 HA LYS A 48 87.014 0.163 -1.125 1.00 0.00 H new ATOM 0 HB2 LYS A 48 86.928 -1.201 0.893 1.00 0.00 H new ATOM 0 HB3 LYS A 48 85.292 -0.635 0.626 1.00 0.00 H new ATOM 0 HG2 LYS A 48 84.733 -2.854 0.846 1.00 0.00 H new ATOM 0 HG3 LYS A 48 85.236 -2.974 -0.828 1.00 0.00 H new ATOM 0 HD2 LYS A 48 87.470 -3.696 -0.216 1.00 0.00 H new ATOM 0 HD3 LYS A 48 87.246 -3.225 1.457 1.00 0.00 H new ATOM 0 HE2 LYS A 48 85.127 -5.090 0.814 1.00 0.00 H new ATOM 0 HE3 LYS A 48 86.627 -5.786 0.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 86.320 -6.233 2.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 87.678 -5.242 2.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 86.225 -4.569 2.940 1.00 0.00 H new ATOM 803 N GLU A 49 86.943 -2.742 -2.567 1.00 0.00 N ATOM 804 CA GLU A 49 87.850 -3.707 -3.278 1.00 0.00 C ATOM 805 C GLU A 49 88.644 -2.999 -4.376 1.00 0.00 C ATOM 806 O GLU A 49 89.844 -3.158 -4.481 1.00 0.00 O ATOM 807 CB GLU A 49 86.936 -4.770 -3.893 1.00 0.00 C ATOM 808 CG GLU A 49 87.783 -5.815 -4.617 1.00 0.00 C ATOM 809 CD GLU A 49 87.606 -5.678 -6.132 1.00 0.00 C ATOM 810 OE1 GLU A 49 86.481 -5.794 -6.592 1.00 0.00 O ATOM 811 OE2 GLU A 49 88.599 -5.462 -6.805 1.00 0.00 O ATOM 0 H GLU A 49 85.946 -2.935 -2.662 1.00 0.00 H new ATOM 0 HA GLU A 49 88.574 -4.144 -2.590 1.00 0.00 H new ATOM 0 HB2 GLU A 49 86.339 -5.246 -3.115 1.00 0.00 H new ATOM 0 HB3 GLU A 49 86.238 -4.306 -4.590 1.00 0.00 H new ATOM 0 HG2 GLU A 49 88.833 -5.690 -4.353 1.00 0.00 H new ATOM 0 HG3 GLU A 49 87.491 -6.816 -4.298 1.00 0.00 H new ATOM 818 N SER A 50 88.001 -2.204 -5.186 1.00 0.00 N ATOM 819 CA SER A 50 88.762 -1.488 -6.245 1.00 0.00 C ATOM 820 C SER A 50 89.667 -0.485 -5.554 1.00 0.00 C ATOM 821 O SER A 50 90.803 -0.271 -5.922 1.00 0.00 O ATOM 822 CB SER A 50 87.716 -0.759 -7.088 1.00 0.00 C ATOM 823 OG SER A 50 86.786 -1.700 -7.603 1.00 0.00 O ATOM 0 H SER A 50 86.998 -2.022 -5.162 1.00 0.00 H new ATOM 0 HA SER A 50 89.366 -2.150 -6.866 1.00 0.00 H new ATOM 0 HB2 SER A 50 87.199 -0.015 -6.482 1.00 0.00 H new ATOM 0 HB3 SER A 50 88.200 -0.225 -7.906 1.00 0.00 H new ATOM 0 HG SER A 50 86.067 -1.839 -6.952 1.00 0.00 H new ATOM 829 N TYR A 51 89.140 0.127 -4.539 1.00 0.00 N ATOM 830 CA TYR A 51 89.905 1.129 -3.772 1.00 0.00 C ATOM 831 C TYR A 51 91.138 0.508 -3.100 1.00 0.00 C ATOM 832 O TYR A 51 92.195 1.105 -3.066 1.00 0.00 O ATOM 833 CB TYR A 51 88.921 1.593 -2.717 1.00 0.00 C ATOM 834 CG TYR A 51 89.601 2.569 -1.813 1.00 0.00 C ATOM 835 CD1 TYR A 51 90.045 3.796 -2.308 1.00 0.00 C ATOM 836 CD2 TYR A 51 89.803 2.234 -0.476 1.00 0.00 C ATOM 837 CE1 TYR A 51 90.691 4.693 -1.458 1.00 0.00 C ATOM 838 CE2 TYR A 51 90.450 3.127 0.376 1.00 0.00 C ATOM 839 CZ TYR A 51 90.896 4.358 -0.114 1.00 0.00 C ATOM 840 OH TYR A 51 91.536 5.244 0.727 1.00 0.00 O ATOM 0 H TYR A 51 88.190 -0.031 -4.204 1.00 0.00 H new ATOM 0 HA TYR A 51 90.282 1.932 -4.406 1.00 0.00 H new ATOM 0 HB2 TYR A 51 88.055 2.057 -3.188 1.00 0.00 H new ATOM 0 HB3 TYR A 51 88.554 0.741 -2.144 1.00 0.00 H new ATOM 0 HD1 TYR A 51 89.889 4.050 -3.346 1.00 0.00 H new ATOM 0 HD2 TYR A 51 89.458 1.282 -0.100 1.00 0.00 H new ATOM 0 HE1 TYR A 51 91.033 5.645 -1.836 1.00 0.00 H new ATOM 0 HE2 TYR A 51 90.607 2.869 1.413 1.00 0.00 H new ATOM 0 HH TYR A 51 90.871 5.725 1.263 1.00 0.00 H new ATOM 850 N CYS A 52 91.011 -0.668 -2.533 1.00 0.00 N ATOM 851 CA CYS A 52 92.188 -1.279 -1.843 1.00 0.00 C ATOM 852 C CYS A 52 93.068 -2.082 -2.803 1.00 0.00 C ATOM 853 O CYS A 52 94.269 -1.981 -2.754 1.00 0.00 O ATOM 854 CB CYS A 52 91.620 -2.189 -0.758 1.00 0.00 C ATOM 855 SG CYS A 52 92.665 -2.051 0.710 1.00 0.00 S ATOM 0 H CYS A 52 90.156 -1.224 -2.518 1.00 0.00 H new ATOM 0 HA CYS A 52 92.828 -0.499 -1.429 1.00 0.00 H new ATOM 0 HB2 CYS A 52 90.595 -1.903 -0.522 1.00 0.00 H new ATOM 0 HB3 CYS A 52 91.591 -3.221 -1.106 1.00 0.00 H new ATOM 0 HG CYS A 52 93.905 -1.904 0.348 1.00 0.00 H new ATOM 861 N GLN A 53 92.514 -2.887 -3.667 1.00 0.00 N ATOM 862 CA GLN A 53 93.406 -3.664 -4.579 1.00 0.00 C ATOM 863 C GLN A 53 94.335 -2.724 -5.350 1.00 0.00 C ATOM 864 O GLN A 53 95.517 -2.977 -5.471 1.00 0.00 O ATOM 865 CB GLN A 53 92.488 -4.417 -5.545 1.00 0.00 C ATOM 866 CG GLN A 53 91.954 -5.686 -4.875 1.00 0.00 C ATOM 867 CD GLN A 53 91.495 -6.670 -5.957 1.00 0.00 C ATOM 868 OE1 GLN A 53 91.623 -6.394 -7.133 1.00 0.00 O ATOM 869 NE2 GLN A 53 90.973 -7.816 -5.612 1.00 0.00 N ATOM 0 H GLN A 53 91.512 -3.040 -3.782 1.00 0.00 H new ATOM 0 HA GLN A 53 94.038 -4.352 -4.017 1.00 0.00 H new ATOM 0 HB2 GLN A 53 91.658 -3.777 -5.845 1.00 0.00 H new ATOM 0 HB3 GLN A 53 93.034 -4.677 -6.452 1.00 0.00 H new ATOM 0 HG2 GLN A 53 92.729 -6.140 -4.258 1.00 0.00 H new ATOM 0 HG3 GLN A 53 91.123 -5.441 -4.213 1.00 0.00 H new ATOM 0 HE21 GLN A 53 90.864 -8.050 -4.625 1.00 0.00 H new ATOM 0 HE22 GLN A 53 90.674 -8.477 -6.329 1.00 0.00 H new ATOM 878 N ARG A 54 93.821 -1.648 -5.877 1.00 0.00 N ATOM 879 CA ARG A 54 94.694 -0.711 -6.642 1.00 0.00 C ATOM 880 C ARG A 54 95.714 -0.037 -5.717 1.00 0.00 C ATOM 881 O ARG A 54 96.835 0.223 -6.101 1.00 0.00 O ATOM 882 CB ARG A 54 93.752 0.340 -7.225 1.00 0.00 C ATOM 883 CG ARG A 54 94.463 1.058 -8.369 1.00 0.00 C ATOM 884 CD ARG A 54 94.258 0.257 -9.655 1.00 0.00 C ATOM 885 NE ARG A 54 95.109 0.942 -10.668 1.00 0.00 N ATOM 886 CZ ARG A 54 95.162 0.495 -11.893 1.00 0.00 C ATOM 887 NH1 ARG A 54 94.283 0.895 -12.769 1.00 0.00 N ATOM 888 NH2 ARG A 54 96.096 -0.344 -12.249 1.00 0.00 N ATOM 0 H ARG A 54 92.840 -1.377 -5.813 1.00 0.00 H new ATOM 0 HA ARG A 54 95.258 -1.236 -7.413 1.00 0.00 H new ATOM 0 HB2 ARG A 54 92.838 -0.131 -7.586 1.00 0.00 H new ATOM 0 HB3 ARG A 54 93.460 1.054 -6.455 1.00 0.00 H new ATOM 0 HG2 ARG A 54 94.067 2.067 -8.485 1.00 0.00 H new ATOM 0 HG3 ARG A 54 95.526 1.156 -8.151 1.00 0.00 H new ATOM 0 HD2 ARG A 54 94.557 -0.783 -9.525 1.00 0.00 H new ATOM 0 HD3 ARG A 54 93.210 0.253 -9.956 1.00 0.00 H new ATOM 0 HE ARG A 54 95.652 1.764 -10.403 1.00 0.00 H new ATOM 0 HH11 ARG A 54 93.556 1.556 -12.496 1.00 0.00 H new ATOM 0 HH12 ARG A 54 94.323 0.547 -13.727 1.00 0.00 H new ATOM 0 HH21 ARG A 54 96.790 -0.654 -11.568 1.00 0.00 H new ATOM 0 HH22 ARG A 54 96.132 -0.690 -13.208 1.00 0.00 H new ATOM 902 N GLN A 55 95.324 0.268 -4.514 1.00 0.00 N ATOM 903 CA GLN A 55 96.260 0.950 -3.573 1.00 0.00 C ATOM 904 C GLN A 55 96.992 -0.051 -2.679 1.00 0.00 C ATOM 905 O GLN A 55 98.004 0.258 -2.081 1.00 0.00 O ATOM 906 CB GLN A 55 95.354 1.861 -2.753 1.00 0.00 C ATOM 907 CG GLN A 55 94.916 3.037 -3.622 1.00 0.00 C ATOM 908 CD GLN A 55 94.195 4.066 -2.755 1.00 0.00 C ATOM 909 OE1 GLN A 55 94.340 5.255 -2.957 1.00 0.00 O ATOM 910 NE2 GLN A 55 93.420 3.658 -1.789 1.00 0.00 N ATOM 0 H GLN A 55 94.396 0.075 -4.138 1.00 0.00 H new ATOM 0 HA GLN A 55 97.047 1.495 -4.094 1.00 0.00 H new ATOM 0 HB2 GLN A 55 94.483 1.308 -2.401 1.00 0.00 H new ATOM 0 HB3 GLN A 55 95.882 2.221 -1.870 1.00 0.00 H new ATOM 0 HG2 GLN A 55 95.783 3.492 -4.101 1.00 0.00 H new ATOM 0 HG3 GLN A 55 94.257 2.690 -4.418 1.00 0.00 H new ATOM 0 HE21 GLN A 55 93.299 2.659 -1.620 1.00 0.00 H new ATOM 0 HE22 GLN A 55 92.935 4.337 -1.203 1.00 0.00 H new ATOM 919 N GLY A 56 96.482 -1.236 -2.573 1.00 0.00 N ATOM 920 CA GLY A 56 97.123 -2.262 -1.705 1.00 0.00 C ATOM 921 C GLY A 56 96.031 -2.879 -0.826 1.00 0.00 C ATOM 922 O GLY A 56 95.582 -2.273 0.124 1.00 0.00 O ATOM 0 H GLY A 56 95.638 -1.547 -3.054 1.00 0.00 H new ATOM 0 HA2 GLY A 56 97.604 -3.029 -2.312 1.00 0.00 H new ATOM 0 HA3 GLY A 56 97.900 -1.810 -1.088 1.00 0.00 H new ATOM 926 N VAL A 57 95.567 -4.057 -1.161 1.00 0.00 N ATOM 927 CA VAL A 57 94.461 -4.681 -0.364 1.00 0.00 C ATOM 928 C VAL A 57 94.616 -4.414 1.139 1.00 0.00 C ATOM 929 O VAL A 57 95.685 -4.074 1.607 1.00 0.00 O ATOM 930 CB VAL A 57 94.497 -6.188 -0.636 1.00 0.00 C ATOM 931 CG1 VAL A 57 93.583 -6.517 -1.814 1.00 0.00 C ATOM 932 CG2 VAL A 57 95.918 -6.646 -0.956 1.00 0.00 C ATOM 0 H VAL A 57 95.903 -4.613 -1.948 1.00 0.00 H new ATOM 0 HA VAL A 57 93.507 -4.246 -0.663 1.00 0.00 H new ATOM 0 HB VAL A 57 94.154 -6.709 0.258 1.00 0.00 H new ATOM 0 HG11 VAL A 57 93.609 -7.590 -2.007 1.00 0.00 H new ATOM 0 HG12 VAL A 57 92.562 -6.216 -1.578 1.00 0.00 H new ATOM 0 HG13 VAL A 57 93.924 -5.981 -2.700 1.00 0.00 H new ATOM 0 HG21 VAL A 57 95.920 -7.719 -1.146 1.00 0.00 H new ATOM 0 HG22 VAL A 57 96.279 -6.120 -1.840 1.00 0.00 H new ATOM 0 HG23 VAL A 57 96.570 -6.426 -0.111 1.00 0.00 H new ATOM 942 N PRO A 58 93.511 -4.560 1.839 1.00 0.00 N ATOM 943 CA PRO A 58 93.469 -4.310 3.307 1.00 0.00 C ATOM 944 C PRO A 58 94.278 -5.346 4.087 1.00 0.00 C ATOM 945 O PRO A 58 94.616 -5.149 5.237 1.00 0.00 O ATOM 946 CB PRO A 58 91.975 -4.461 3.623 1.00 0.00 C ATOM 947 CG PRO A 58 91.218 -4.784 2.320 1.00 0.00 C ATOM 948 CD PRO A 58 92.240 -5.002 1.203 1.00 0.00 C ATOM 0 HA PRO A 58 93.894 -3.345 3.582 1.00 0.00 H new ATOM 0 HB2 PRO A 58 91.823 -5.255 4.354 1.00 0.00 H new ATOM 0 HB3 PRO A 58 91.589 -3.543 4.065 1.00 0.00 H new ATOM 0 HG2 PRO A 58 90.604 -5.675 2.450 1.00 0.00 H new ATOM 0 HG3 PRO A 58 90.544 -3.967 2.062 1.00 0.00 H new ATOM 0 HD2 PRO A 58 92.284 -6.045 0.891 1.00 0.00 H new ATOM 0 HD3 PRO A 58 92.004 -4.414 0.316 1.00 0.00 H new ATOM 956 N MET A 59 94.549 -6.460 3.485 1.00 0.00 N ATOM 957 CA MET A 59 95.279 -7.542 4.195 1.00 0.00 C ATOM 958 C MET A 59 96.570 -7.050 4.869 1.00 0.00 C ATOM 959 O MET A 59 96.888 -7.475 5.963 1.00 0.00 O ATOM 960 CB MET A 59 95.602 -8.553 3.104 1.00 0.00 C ATOM 961 CG MET A 59 96.265 -9.770 3.737 1.00 0.00 C ATOM 962 SD MET A 59 95.040 -11.088 3.918 1.00 0.00 S ATOM 963 CE MET A 59 94.389 -10.577 5.529 1.00 0.00 C ATOM 0 H MET A 59 94.295 -6.673 2.520 1.00 0.00 H new ATOM 0 HA MET A 59 94.678 -7.954 5.006 1.00 0.00 H new ATOM 0 HB2 MET A 59 94.691 -8.849 2.583 1.00 0.00 H new ATOM 0 HB3 MET A 59 96.264 -8.107 2.361 1.00 0.00 H new ATOM 0 HG2 MET A 59 97.094 -10.111 3.117 1.00 0.00 H new ATOM 0 HG3 MET A 59 96.681 -9.508 4.710 1.00 0.00 H new ATOM 0 HE1 MET A 59 94.075 -11.457 6.090 1.00 0.00 H new ATOM 0 HE2 MET A 59 95.165 -10.050 6.085 1.00 0.00 H new ATOM 0 HE3 MET A 59 93.535 -9.916 5.383 1.00 0.00 H new ATOM 973 N ASN A 60 97.339 -6.192 4.248 1.00 0.00 N ATOM 974 CA ASN A 60 98.603 -5.760 4.929 1.00 0.00 C ATOM 975 C ASN A 60 98.820 -4.233 4.916 1.00 0.00 C ATOM 976 O ASN A 60 99.741 -3.748 5.541 1.00 0.00 O ATOM 977 CB ASN A 60 99.735 -6.461 4.160 1.00 0.00 C ATOM 978 CG ASN A 60 100.175 -5.613 2.958 1.00 0.00 C ATOM 979 OD1 ASN A 60 99.299 -4.887 2.317 1.00 0.00 O flip ATOM 980 ND2 ASN A 60 101.337 -5.612 2.600 1.00 0.00 N flip ATOM 0 H ASN A 60 97.159 -5.782 3.331 1.00 0.00 H new ATOM 0 HA ASN A 60 98.566 -6.030 5.984 1.00 0.00 H new ATOM 0 HB2 ASN A 60 100.583 -6.629 4.824 1.00 0.00 H new ATOM 0 HB3 ASN A 60 99.398 -7.440 3.818 1.00 0.00 H new ATOM 0 HD21 ASN A 60 102.025 -6.178 3.098 1.00 0.00 H new ATOM 0 HD22 ASN A 60 101.624 -5.046 1.802 1.00 0.00 H new ATOM 987 N SER A 61 98.032 -3.459 4.208 1.00 0.00 N ATOM 988 CA SER A 61 98.311 -1.986 4.198 1.00 0.00 C ATOM 989 C SER A 61 97.102 -1.127 4.612 1.00 0.00 C ATOM 990 O SER A 61 97.269 -0.092 5.228 1.00 0.00 O ATOM 991 CB SER A 61 98.718 -1.672 2.754 1.00 0.00 C ATOM 992 OG SER A 61 99.898 -2.395 2.435 1.00 0.00 O ATOM 0 H SER A 61 97.234 -3.768 3.654 1.00 0.00 H new ATOM 0 HA SER A 61 99.084 -1.745 4.928 1.00 0.00 H new ATOM 0 HB2 SER A 61 97.914 -1.943 2.070 1.00 0.00 H new ATOM 0 HB3 SER A 61 98.889 -0.602 2.636 1.00 0.00 H new ATOM 0 HG SER A 61 99.656 -3.248 2.018 1.00 0.00 H new ATOM 998 N LEU A 62 95.900 -1.501 4.260 1.00 0.00 N ATOM 999 CA LEU A 62 94.735 -0.631 4.625 1.00 0.00 C ATOM 1000 C LEU A 62 93.720 -1.318 5.545 1.00 0.00 C ATOM 1001 O LEU A 62 93.542 -2.519 5.527 1.00 0.00 O ATOM 1002 CB LEU A 62 94.062 -0.305 3.296 1.00 0.00 C ATOM 1003 CG LEU A 62 94.951 0.633 2.487 1.00 0.00 C ATOM 1004 CD1 LEU A 62 96.102 -0.161 1.880 1.00 0.00 C ATOM 1005 CD2 LEU A 62 94.120 1.278 1.378 1.00 0.00 C ATOM 0 H LEU A 62 95.673 -2.352 3.746 1.00 0.00 H new ATOM 0 HA LEU A 62 95.085 0.242 5.176 1.00 0.00 H new ATOM 0 HB2 LEU A 62 93.879 -1.222 2.735 1.00 0.00 H new ATOM 0 HB3 LEU A 62 93.092 0.160 3.473 1.00 0.00 H new ATOM 0 HG LEU A 62 95.356 1.411 3.134 1.00 0.00 H new ATOM 0 HD11 LEU A 62 96.739 0.507 1.301 1.00 0.00 H new ATOM 0 HD12 LEU A 62 96.687 -0.621 2.677 1.00 0.00 H new ATOM 0 HD13 LEU A 62 95.704 -0.938 1.228 1.00 0.00 H new ATOM 0 HD21 LEU A 62 94.750 1.950 0.795 1.00 0.00 H new ATOM 0 HD22 LEU A 62 93.718 0.502 0.727 1.00 0.00 H new ATOM 0 HD23 LEU A 62 93.299 1.842 1.820 1.00 0.00 H new ATOM 1017 N ARG A 63 93.030 -0.524 6.324 1.00 0.00 N ATOM 1018 CA ARG A 63 91.972 -1.046 7.242 1.00 0.00 C ATOM 1019 C ARG A 63 90.665 -0.309 6.927 1.00 0.00 C ATOM 1020 O ARG A 63 90.696 0.845 6.578 1.00 0.00 O ATOM 1021 CB ARG A 63 92.495 -0.722 8.644 1.00 0.00 C ATOM 1022 CG ARG A 63 91.490 -1.173 9.705 1.00 0.00 C ATOM 1023 CD ARG A 63 92.191 -1.219 11.064 1.00 0.00 C ATOM 1024 NE ARG A 63 91.235 -0.587 12.014 1.00 0.00 N ATOM 1025 CZ ARG A 63 91.682 0.028 13.076 1.00 0.00 C ATOM 1026 NH1 ARG A 63 92.939 -0.075 13.408 1.00 0.00 N ATOM 1027 NH2 ARG A 63 90.874 0.745 13.807 1.00 0.00 N ATOM 0 H ARG A 63 93.159 0.487 6.363 1.00 0.00 H new ATOM 0 HA ARG A 63 91.770 -2.113 7.144 1.00 0.00 H new ATOM 0 HB2 ARG A 63 93.452 -1.218 8.806 1.00 0.00 H new ATOM 0 HB3 ARG A 63 92.673 0.350 8.734 1.00 0.00 H new ATOM 0 HG2 ARG A 63 90.645 -0.486 9.740 1.00 0.00 H new ATOM 0 HG3 ARG A 63 91.091 -2.156 9.453 1.00 0.00 H new ATOM 0 HD2 ARG A 63 92.418 -2.244 11.356 1.00 0.00 H new ATOM 0 HD3 ARG A 63 93.137 -0.678 11.038 1.00 0.00 H new ATOM 0 HE ARG A 63 90.232 -0.634 11.836 1.00 0.00 H new ATOM 0 HH11 ARG A 63 93.573 -0.636 12.838 1.00 0.00 H new ATOM 0 HH12 ARG A 63 93.288 0.405 14.237 1.00 0.00 H new ATOM 0 HH21 ARG A 63 89.890 0.826 13.550 1.00 0.00 H new ATOM 0 HH22 ARG A 63 91.226 1.224 14.636 1.00 0.00 H new ATOM 1041 N PHE A 64 89.518 -0.954 6.989 1.00 0.00 N ATOM 1042 CA PHE A 64 88.263 -0.215 6.627 1.00 0.00 C ATOM 1043 C PHE A 64 87.256 -0.069 7.762 1.00 0.00 C ATOM 1044 O PHE A 64 86.816 -1.022 8.394 1.00 0.00 O ATOM 1045 CB PHE A 64 87.618 -0.987 5.488 1.00 0.00 C ATOM 1046 CG PHE A 64 88.405 -0.776 4.231 1.00 0.00 C ATOM 1047 CD1 PHE A 64 89.552 -1.526 3.992 1.00 0.00 C ATOM 1048 CD2 PHE A 64 87.976 0.176 3.299 1.00 0.00 C ATOM 1049 CE1 PHE A 64 90.275 -1.332 2.820 1.00 0.00 C ATOM 1050 CE2 PHE A 64 88.699 0.374 2.122 1.00 0.00 C ATOM 1051 CZ PHE A 64 89.854 -0.379 1.880 1.00 0.00 C ATOM 0 H PHE A 64 89.398 -1.929 7.265 1.00 0.00 H new ATOM 0 HA PHE A 64 88.543 0.804 6.361 1.00 0.00 H new ATOM 0 HB2 PHE A 64 87.579 -2.049 5.731 1.00 0.00 H new ATOM 0 HB3 PHE A 64 86.590 -0.654 5.346 1.00 0.00 H new ATOM 0 HD1 PHE A 64 89.880 -2.258 4.715 1.00 0.00 H new ATOM 0 HD2 PHE A 64 87.086 0.757 3.491 1.00 0.00 H new ATOM 0 HE1 PHE A 64 91.163 -1.917 2.633 1.00 0.00 H new ATOM 0 HE2 PHE A 64 88.368 1.106 1.400 1.00 0.00 H new ATOM 0 HZ PHE A 64 90.419 -0.227 0.972 1.00 0.00 H new ATOM 1061 N LEU A 65 86.845 1.147 7.948 1.00 0.00 N ATOM 1062 CA LEU A 65 85.821 1.482 8.957 1.00 0.00 C ATOM 1063 C LEU A 65 84.547 1.892 8.210 1.00 0.00 C ATOM 1064 O LEU A 65 84.606 2.646 7.259 1.00 0.00 O ATOM 1065 CB LEU A 65 86.441 2.650 9.714 1.00 0.00 C ATOM 1066 CG LEU A 65 85.490 3.113 10.802 1.00 0.00 C ATOM 1067 CD1 LEU A 65 85.127 1.921 11.679 1.00 0.00 C ATOM 1068 CD2 LEU A 65 86.182 4.182 11.648 1.00 0.00 C ATOM 0 H LEU A 65 87.191 1.949 7.421 1.00 0.00 H new ATOM 0 HA LEU A 65 85.550 0.672 9.634 1.00 0.00 H new ATOM 0 HB2 LEU A 65 87.392 2.348 10.152 1.00 0.00 H new ATOM 0 HB3 LEU A 65 86.652 3.470 9.028 1.00 0.00 H new ATOM 0 HG LEU A 65 84.586 3.530 10.359 1.00 0.00 H new ATOM 0 HD11 LEU A 65 84.443 2.242 12.465 1.00 0.00 H new ATOM 0 HD12 LEU A 65 84.646 1.155 11.071 1.00 0.00 H new ATOM 0 HD13 LEU A 65 86.031 1.512 12.130 1.00 0.00 H new ATOM 0 HD21 LEU A 65 85.505 4.520 12.432 1.00 0.00 H new ATOM 0 HD22 LEU A 65 87.081 3.763 12.100 1.00 0.00 H new ATOM 0 HD23 LEU A 65 86.455 5.027 11.015 1.00 0.00 H new ATOM 1080 N PHE A 66 83.402 1.382 8.576 1.00 0.00 N ATOM 1081 CA PHE A 66 82.186 1.755 7.795 1.00 0.00 C ATOM 1082 C PHE A 66 81.087 2.363 8.690 1.00 0.00 C ATOM 1083 O PHE A 66 81.070 3.555 8.909 1.00 0.00 O ATOM 1084 CB PHE A 66 81.764 0.443 7.140 1.00 0.00 C ATOM 1085 CG PHE A 66 80.962 0.703 5.890 1.00 0.00 C ATOM 1086 CD1 PHE A 66 79.635 1.135 5.963 1.00 0.00 C ATOM 1087 CD2 PHE A 66 81.565 0.500 4.645 1.00 0.00 C ATOM 1088 CE1 PHE A 66 78.914 1.368 4.783 1.00 0.00 C ATOM 1089 CE2 PHE A 66 80.849 0.731 3.470 1.00 0.00 C ATOM 1090 CZ PHE A 66 79.523 1.167 3.538 1.00 0.00 C ATOM 0 H PHE A 66 83.256 0.743 9.357 1.00 0.00 H new ATOM 0 HA PHE A 66 82.376 2.536 7.059 1.00 0.00 H new ATOM 0 HB2 PHE A 66 82.647 -0.147 6.895 1.00 0.00 H new ATOM 0 HB3 PHE A 66 81.172 -0.145 7.841 1.00 0.00 H new ATOM 0 HD1 PHE A 66 79.167 1.289 6.924 1.00 0.00 H new ATOM 0 HD2 PHE A 66 82.590 0.163 4.593 1.00 0.00 H new ATOM 0 HE1 PHE A 66 77.888 1.703 4.834 1.00 0.00 H new ATOM 0 HE2 PHE A 66 81.318 0.573 2.510 1.00 0.00 H new ATOM 0 HZ PHE A 66 78.968 1.349 2.630 1.00 0.00 H new ATOM 1100 N GLU A 67 80.160 1.587 9.196 1.00 0.00 N ATOM 1101 CA GLU A 67 79.088 2.193 10.040 1.00 0.00 C ATOM 1102 C GLU A 67 79.709 2.885 11.250 1.00 0.00 C ATOM 1103 O GLU A 67 79.147 3.809 11.805 1.00 0.00 O ATOM 1104 CB GLU A 67 78.199 1.031 10.493 1.00 0.00 C ATOM 1105 CG GLU A 67 78.985 0.099 11.416 1.00 0.00 C ATOM 1106 CD GLU A 67 78.005 -0.784 12.193 1.00 0.00 C ATOM 1107 OE1 GLU A 67 76.811 -0.553 12.076 1.00 0.00 O ATOM 1108 OE2 GLU A 67 78.462 -1.674 12.889 1.00 0.00 O ATOM 0 H GLU A 67 80.100 0.577 9.064 1.00 0.00 H new ATOM 0 HA GLU A 67 78.516 2.940 9.490 1.00 0.00 H new ATOM 0 HB2 GLU A 67 77.321 1.415 11.013 1.00 0.00 H new ATOM 0 HB3 GLU A 67 77.839 0.478 9.625 1.00 0.00 H new ATOM 0 HG2 GLU A 67 79.667 -0.520 10.833 1.00 0.00 H new ATOM 0 HG3 GLU A 67 79.595 0.681 12.107 1.00 0.00 H new ATOM 1115 N GLY A 68 80.862 2.449 11.668 1.00 0.00 N ATOM 1116 CA GLY A 68 81.510 3.086 12.844 1.00 0.00 C ATOM 1117 C GLY A 68 82.701 2.240 13.285 1.00 0.00 C ATOM 1118 O GLY A 68 83.642 2.737 13.869 1.00 0.00 O ATOM 0 H GLY A 68 81.383 1.680 11.247 1.00 0.00 H new ATOM 0 HA2 GLY A 68 81.839 4.094 12.590 1.00 0.00 H new ATOM 0 HA3 GLY A 68 80.794 3.181 13.661 1.00 0.00 H new ATOM 1122 N GLN A 69 82.644 0.960 13.041 1.00 0.00 N ATOM 1123 CA GLN A 69 83.746 0.061 13.475 1.00 0.00 C ATOM 1124 C GLN A 69 84.324 -0.679 12.268 1.00 0.00 C ATOM 1125 O GLN A 69 83.795 -0.596 11.178 1.00 0.00 O ATOM 1126 CB GLN A 69 83.085 -0.946 14.416 1.00 0.00 C ATOM 1127 CG GLN A 69 82.112 -1.845 13.647 1.00 0.00 C ATOM 1128 CD GLN A 69 81.571 -2.912 14.603 1.00 0.00 C ATOM 1129 OE1 GLN A 69 82.357 -3.403 15.528 1.00 0.00 O flip ATOM 1130 NE2 GLN A 69 80.424 -3.302 14.511 1.00 0.00 N flip ATOM 0 H GLN A 69 81.875 0.497 12.556 1.00 0.00 H new ATOM 0 HA GLN A 69 84.558 0.611 13.950 1.00 0.00 H new ATOM 0 HB2 GLN A 69 83.848 -1.556 14.898 1.00 0.00 H new ATOM 0 HB3 GLN A 69 82.553 -0.418 15.207 1.00 0.00 H new ATOM 0 HG2 GLN A 69 81.293 -1.253 13.238 1.00 0.00 H new ATOM 0 HG3 GLN A 69 82.618 -2.315 12.803 1.00 0.00 H new ATOM 0 HE21 GLN A 69 79.812 -2.920 13.791 1.00 0.00 H new ATOM 0 HE22 GLN A 69 80.074 -4.012 15.154 1.00 0.00 H new ATOM 1139 N ARG A 70 85.376 -1.425 12.450 1.00 0.00 N ATOM 1140 CA ARG A 70 85.931 -2.190 11.297 1.00 0.00 C ATOM 1141 C ARG A 70 84.856 -3.172 10.835 1.00 0.00 C ATOM 1142 O ARG A 70 84.343 -3.949 11.617 1.00 0.00 O ATOM 1143 CB ARG A 70 87.154 -2.923 11.871 1.00 0.00 C ATOM 1144 CG ARG A 70 87.846 -3.760 10.786 1.00 0.00 C ATOM 1145 CD ARG A 70 89.287 -4.064 11.219 1.00 0.00 C ATOM 1146 NE ARG A 70 89.572 -5.429 10.693 1.00 0.00 N ATOM 1147 CZ ARG A 70 89.935 -5.584 9.450 1.00 0.00 C ATOM 1148 NH1 ARG A 70 90.909 -4.863 8.965 1.00 0.00 N ATOM 1149 NH2 ARG A 70 89.320 -6.453 8.695 1.00 0.00 N ATOM 0 H ARG A 70 85.871 -1.539 13.334 1.00 0.00 H new ATOM 0 HA ARG A 70 86.215 -1.576 10.442 1.00 0.00 H new ATOM 0 HB2 ARG A 70 87.858 -2.199 12.282 1.00 0.00 H new ATOM 0 HB3 ARG A 70 86.844 -3.569 12.693 1.00 0.00 H new ATOM 0 HG2 ARG A 70 87.299 -4.689 10.624 1.00 0.00 H new ATOM 0 HG3 ARG A 70 87.845 -3.220 9.839 1.00 0.00 H new ATOM 0 HD2 ARG A 70 89.984 -3.331 10.812 1.00 0.00 H new ATOM 0 HD3 ARG A 70 89.388 -4.031 12.304 1.00 0.00 H new ATOM 0 HE ARG A 70 89.483 -6.241 11.304 1.00 0.00 H new ATOM 0 HH11 ARG A 70 91.383 -4.182 9.558 1.00 0.00 H new ATOM 0 HH12 ARG A 70 91.196 -4.981 7.993 1.00 0.00 H new ATOM 0 HH21 ARG A 70 88.556 -7.010 9.077 1.00 0.00 H new ATOM 0 HH22 ARG A 70 89.603 -6.575 7.723 1.00 0.00 H new ATOM 1163 N ILE A 71 84.466 -3.121 9.588 1.00 0.00 N ATOM 1164 CA ILE A 71 83.372 -4.046 9.135 1.00 0.00 C ATOM 1165 C ILE A 71 83.805 -4.945 7.973 1.00 0.00 C ATOM 1166 O ILE A 71 84.902 -4.849 7.459 1.00 0.00 O ATOM 1167 CB ILE A 71 82.245 -3.134 8.643 1.00 0.00 C ATOM 1168 CG1 ILE A 71 82.682 -2.441 7.359 1.00 0.00 C ATOM 1169 CG2 ILE A 71 81.938 -2.062 9.688 1.00 0.00 C ATOM 1170 CD1 ILE A 71 81.458 -2.194 6.476 1.00 0.00 C ATOM 0 H ILE A 71 84.843 -2.497 8.875 1.00 0.00 H new ATOM 0 HA ILE A 71 83.083 -4.703 9.955 1.00 0.00 H new ATOM 0 HB ILE A 71 81.356 -3.740 8.468 1.00 0.00 H new ATOM 0 HG12 ILE A 71 83.174 -1.496 7.591 1.00 0.00 H new ATOM 0 HG13 ILE A 71 83.409 -3.057 6.829 1.00 0.00 H new ATOM 0 HG21 ILE A 71 81.135 -1.420 9.326 1.00 0.00 H new ATOM 0 HG22 ILE A 71 81.630 -2.539 10.619 1.00 0.00 H new ATOM 0 HG23 ILE A 71 82.830 -1.461 9.866 1.00 0.00 H new ATOM 0 HD11 ILE A 71 81.767 -1.698 5.556 1.00 0.00 H new ATOM 0 HD12 ILE A 71 80.986 -3.146 6.234 1.00 0.00 H new ATOM 0 HD13 ILE A 71 80.747 -1.562 7.008 1.00 0.00 H new ATOM 1182 N ALA A 72 82.898 -5.781 7.540 1.00 0.00 N ATOM 1183 CA ALA A 72 83.154 -6.680 6.380 1.00 0.00 C ATOM 1184 C ALA A 72 82.412 -6.108 5.163 1.00 0.00 C ATOM 1185 O ALA A 72 81.965 -4.979 5.184 1.00 0.00 O ATOM 1186 CB ALA A 72 82.583 -8.040 6.800 1.00 0.00 C ATOM 0 H ALA A 72 81.970 -5.879 7.953 1.00 0.00 H new ATOM 0 HA ALA A 72 84.207 -6.771 6.113 1.00 0.00 H new ATOM 0 HB1 ALA A 72 82.732 -8.761 5.996 1.00 0.00 H new ATOM 0 HB2 ALA A 72 83.093 -8.387 7.699 1.00 0.00 H new ATOM 0 HB3 ALA A 72 81.517 -7.940 7.004 1.00 0.00 H new ATOM 1192 N ASP A 73 82.277 -6.856 4.106 1.00 0.00 N ATOM 1193 CA ASP A 73 81.567 -6.325 2.910 1.00 0.00 C ATOM 1194 C ASP A 73 80.501 -7.320 2.446 1.00 0.00 C ATOM 1195 O ASP A 73 80.560 -7.839 1.347 1.00 0.00 O ATOM 1196 CB ASP A 73 82.668 -6.152 1.864 1.00 0.00 C ATOM 1197 CG ASP A 73 83.322 -7.507 1.586 1.00 0.00 C ATOM 1198 OD1 ASP A 73 82.784 -8.503 2.037 1.00 0.00 O ATOM 1199 OD2 ASP A 73 84.356 -7.522 0.938 1.00 0.00 O ATOM 0 H ASP A 73 82.626 -7.810 4.018 1.00 0.00 H new ATOM 0 HA ASP A 73 81.043 -5.389 3.103 1.00 0.00 H new ATOM 0 HB2 ASP A 73 82.250 -5.742 0.945 1.00 0.00 H new ATOM 0 HB3 ASP A 73 83.414 -5.442 2.220 1.00 0.00 H new ATOM 1204 N ASN A 74 79.542 -7.614 3.285 1.00 0.00 N ATOM 1205 CA ASN A 74 78.493 -8.594 2.888 1.00 0.00 C ATOM 1206 C ASN A 74 77.117 -8.203 3.453 1.00 0.00 C ATOM 1207 O ASN A 74 76.218 -9.019 3.524 1.00 0.00 O ATOM 1208 CB ASN A 74 78.958 -9.925 3.469 1.00 0.00 C ATOM 1209 CG ASN A 74 78.796 -9.924 4.991 1.00 0.00 C ATOM 1210 OD1 ASN A 74 77.711 -9.721 5.502 1.00 0.00 O ATOM 1211 ND2 ASN A 74 79.840 -10.143 5.741 1.00 0.00 N ATOM 0 H ASN A 74 79.441 -7.220 4.221 1.00 0.00 H new ATOM 0 HA ASN A 74 78.371 -8.636 1.806 1.00 0.00 H new ATOM 0 HB2 ASN A 74 78.380 -10.741 3.035 1.00 0.00 H new ATOM 0 HB3 ASN A 74 80.002 -10.099 3.207 1.00 0.00 H new ATOM 0 HD21 ASN A 74 79.747 -10.144 6.757 1.00 0.00 H new ATOM 0 HD22 ASN A 74 80.750 -10.313 5.312 1.00 0.00 H new ATOM 1218 N HIS A 75 76.937 -6.968 3.846 1.00 0.00 N ATOM 1219 CA HIS A 75 75.609 -6.544 4.389 1.00 0.00 C ATOM 1220 C HIS A 75 75.009 -5.454 3.496 1.00 0.00 C ATOM 1221 O HIS A 75 74.976 -4.296 3.855 1.00 0.00 O ATOM 1222 CB HIS A 75 75.885 -5.990 5.797 1.00 0.00 C ATOM 1223 CG HIS A 75 77.031 -5.013 5.753 1.00 0.00 C ATOM 1224 ND1 HIS A 75 76.837 -3.641 5.803 1.00 0.00 N ATOM 1225 CD2 HIS A 75 78.388 -5.196 5.664 1.00 0.00 C ATOM 1226 CE1 HIS A 75 78.046 -3.059 5.744 1.00 0.00 C ATOM 1227 NE2 HIS A 75 79.027 -3.961 5.659 1.00 0.00 N ATOM 0 H HIS A 75 77.648 -6.237 3.815 1.00 0.00 H new ATOM 0 HA HIS A 75 74.900 -7.371 4.421 1.00 0.00 H new ATOM 0 HB2 HIS A 75 74.993 -5.499 6.184 1.00 0.00 H new ATOM 0 HB3 HIS A 75 76.120 -6.808 6.478 1.00 0.00 H new ATOM 0 HD1 HIS A 75 75.940 -3.161 5.872 1.00 0.00 H new ATOM 0 HD2 HIS A 75 78.884 -6.154 5.607 1.00 0.00 H new ATOM 0 HE1 HIS A 75 78.205 -1.991 5.763 1.00 0.00 H new ATOM 1235 N THR A 76 74.543 -5.818 2.332 1.00 0.00 N ATOM 1236 CA THR A 76 73.950 -4.806 1.412 1.00 0.00 C ATOM 1237 C THR A 76 72.701 -4.151 2.044 1.00 0.00 C ATOM 1238 O THR A 76 72.543 -2.945 1.966 1.00 0.00 O ATOM 1239 CB THR A 76 73.571 -5.580 0.142 1.00 0.00 C ATOM 1240 OG1 THR A 76 74.683 -6.349 -0.281 1.00 0.00 O ATOM 1241 CG2 THR A 76 73.183 -4.596 -0.968 1.00 0.00 C ATOM 0 H THR A 76 74.548 -6.775 1.978 1.00 0.00 H new ATOM 0 HA THR A 76 74.650 -3.998 1.201 1.00 0.00 H new ATOM 0 HB THR A 76 72.726 -6.235 0.354 1.00 0.00 H new ATOM 0 HG1 THR A 76 74.957 -6.063 -1.177 1.00 0.00 H new ATOM 0 HG21 THR A 76 72.915 -5.150 -1.868 1.00 0.00 H new ATOM 0 HG22 THR A 76 72.332 -3.998 -0.643 1.00 0.00 H new ATOM 0 HG23 THR A 76 74.026 -3.940 -1.184 1.00 0.00 H new ATOM 1249 N PRO A 77 71.839 -4.958 2.645 1.00 0.00 N ATOM 1250 CA PRO A 77 70.596 -4.422 3.267 1.00 0.00 C ATOM 1251 C PRO A 77 70.899 -3.571 4.502 1.00 0.00 C ATOM 1252 O PRO A 77 70.273 -2.558 4.736 1.00 0.00 O ATOM 1253 CB PRO A 77 69.863 -5.697 3.702 1.00 0.00 C ATOM 1254 CG PRO A 77 70.716 -6.919 3.320 1.00 0.00 C ATOM 1255 CD PRO A 77 72.047 -6.426 2.744 1.00 0.00 C ATOM 0 HA PRO A 77 70.036 -3.780 2.587 1.00 0.00 H new ATOM 0 HB2 PRO A 77 69.687 -5.682 4.778 1.00 0.00 H new ATOM 0 HB3 PRO A 77 68.887 -5.753 3.220 1.00 0.00 H new ATOM 0 HG2 PRO A 77 70.891 -7.546 4.194 1.00 0.00 H new ATOM 0 HG3 PRO A 77 70.191 -7.533 2.588 1.00 0.00 H new ATOM 0 HD2 PRO A 77 72.886 -6.673 3.395 1.00 0.00 H new ATOM 0 HD3 PRO A 77 72.257 -6.871 1.771 1.00 0.00 H new ATOM 1263 N LYS A 78 71.836 -3.994 5.303 1.00 0.00 N ATOM 1264 CA LYS A 78 72.166 -3.230 6.542 1.00 0.00 C ATOM 1265 C LYS A 78 72.317 -1.740 6.239 1.00 0.00 C ATOM 1266 O LYS A 78 71.367 -0.987 6.292 1.00 0.00 O ATOM 1267 CB LYS A 78 73.489 -3.826 7.018 1.00 0.00 C ATOM 1268 CG LYS A 78 74.014 -3.047 8.228 1.00 0.00 C ATOM 1269 CD LYS A 78 75.352 -3.652 8.659 1.00 0.00 C ATOM 1270 CE LYS A 78 75.965 -2.836 9.801 1.00 0.00 C ATOM 1271 NZ LYS A 78 75.018 -2.975 10.945 1.00 0.00 N ATOM 0 H LYS A 78 72.390 -4.838 5.154 1.00 0.00 H new ATOM 0 HA LYS A 78 71.383 -3.307 7.296 1.00 0.00 H new ATOM 0 HB2 LYS A 78 73.350 -4.874 7.283 1.00 0.00 H new ATOM 0 HB3 LYS A 78 74.221 -3.796 6.211 1.00 0.00 H new ATOM 0 HG2 LYS A 78 74.140 -1.994 7.974 1.00 0.00 H new ATOM 0 HG3 LYS A 78 73.297 -3.094 9.047 1.00 0.00 H new ATOM 0 HD2 LYS A 78 75.205 -4.684 8.979 1.00 0.00 H new ATOM 0 HD3 LYS A 78 76.037 -3.675 7.812 1.00 0.00 H new ATOM 0 HE2 LYS A 78 76.955 -3.210 10.063 1.00 0.00 H new ATOM 0 HE3 LYS A 78 76.085 -1.791 9.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 75.514 -2.762 11.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 74.226 -2.312 10.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 74.653 -3.948 10.977 1.00 0.00 H new ATOM 1285 N GLU A 79 73.504 -1.305 5.928 1.00 0.00 N ATOM 1286 CA GLU A 79 73.710 0.136 5.627 1.00 0.00 C ATOM 1287 C GLU A 79 74.138 0.320 4.176 1.00 0.00 C ATOM 1288 O GLU A 79 74.699 1.337 3.815 1.00 0.00 O ATOM 1289 CB GLU A 79 74.823 0.582 6.575 1.00 0.00 C ATOM 1290 CG GLU A 79 74.310 0.511 8.011 1.00 0.00 C ATOM 1291 CD GLU A 79 74.426 1.886 8.664 1.00 0.00 C ATOM 1292 OE1 GLU A 79 75.215 2.683 8.183 1.00 0.00 O ATOM 1293 OE2 GLU A 79 73.723 2.122 9.632 1.00 0.00 O ATOM 0 H GLU A 79 74.341 -1.886 5.869 1.00 0.00 H new ATOM 0 HA GLU A 79 72.799 0.719 5.762 1.00 0.00 H new ATOM 0 HB2 GLU A 79 75.698 -0.057 6.456 1.00 0.00 H new ATOM 0 HB3 GLU A 79 75.136 1.599 6.337 1.00 0.00 H new ATOM 0 HG2 GLU A 79 73.272 0.179 8.021 1.00 0.00 H new ATOM 0 HG3 GLU A 79 74.885 -0.222 8.578 1.00 0.00 H new ATOM 1300 N LEU A 80 73.910 -0.652 3.335 1.00 0.00 N ATOM 1301 CA LEU A 80 74.344 -0.501 1.922 1.00 0.00 C ATOM 1302 C LEU A 80 73.143 -0.299 1.005 1.00 0.00 C ATOM 1303 O LEU A 80 73.207 -0.533 -0.186 1.00 0.00 O ATOM 1304 CB LEU A 80 75.076 -1.797 1.606 1.00 0.00 C ATOM 1305 CG LEU A 80 76.528 -1.686 2.064 1.00 0.00 C ATOM 1306 CD1 LEU A 80 76.595 -1.600 3.590 1.00 0.00 C ATOM 1307 CD2 LEU A 80 77.299 -2.918 1.609 1.00 0.00 C ATOM 0 H LEU A 80 73.448 -1.532 3.563 1.00 0.00 H new ATOM 0 HA LEU A 80 74.980 0.371 1.771 1.00 0.00 H new ATOM 0 HB2 LEU A 80 74.589 -2.634 2.106 1.00 0.00 H new ATOM 0 HB3 LEU A 80 75.036 -1.998 0.536 1.00 0.00 H new ATOM 0 HG LEU A 80 76.965 -0.787 1.630 1.00 0.00 H new ATOM 0 HD11 LEU A 80 77.636 -1.521 3.905 1.00 0.00 H new ATOM 0 HD12 LEU A 80 76.046 -0.722 3.929 1.00 0.00 H new ATOM 0 HD13 LEU A 80 76.151 -2.496 4.025 1.00 0.00 H new ATOM 0 HD21 LEU A 80 78.336 -2.839 1.936 1.00 0.00 H new ATOM 0 HD22 LEU A 80 76.848 -3.810 2.043 1.00 0.00 H new ATOM 0 HD23 LEU A 80 77.265 -2.987 0.522 1.00 0.00 H new ATOM 1319 N GLY A 81 72.055 0.154 1.550 1.00 0.00 N ATOM 1320 CA GLY A 81 70.856 0.398 0.707 1.00 0.00 C ATOM 1321 C GLY A 81 70.916 1.824 0.154 1.00 0.00 C ATOM 1322 O GLY A 81 69.990 2.296 -0.472 1.00 0.00 O ATOM 0 H GLY A 81 71.942 0.366 2.541 1.00 0.00 H new ATOM 0 HA2 GLY A 81 70.818 -0.321 -0.111 1.00 0.00 H new ATOM 0 HA3 GLY A 81 69.948 0.260 1.295 1.00 0.00 H new ATOM 1326 N MET A 82 72.006 2.513 0.369 1.00 0.00 N ATOM 1327 CA MET A 82 72.119 3.900 -0.160 1.00 0.00 C ATOM 1328 C MET A 82 72.419 3.838 -1.659 1.00 0.00 C ATOM 1329 O MET A 82 73.178 3.006 -2.112 1.00 0.00 O ATOM 1330 CB MET A 82 73.282 4.526 0.614 1.00 0.00 C ATOM 1331 CG MET A 82 72.941 4.512 2.103 1.00 0.00 C ATOM 1332 SD MET A 82 71.399 5.427 2.360 1.00 0.00 S ATOM 1333 CE MET A 82 71.131 4.947 4.082 1.00 0.00 C ATOM 0 H MET A 82 72.818 2.176 0.886 1.00 0.00 H new ATOM 0 HA MET A 82 71.207 4.484 -0.037 1.00 0.00 H new ATOM 0 HB2 MET A 82 74.201 3.969 0.431 1.00 0.00 H new ATOM 0 HB3 MET A 82 73.455 5.547 0.275 1.00 0.00 H new ATOM 0 HG2 MET A 82 72.834 3.486 2.456 1.00 0.00 H new ATOM 0 HG3 MET A 82 73.748 4.964 2.679 1.00 0.00 H new ATOM 0 HE1 MET A 82 70.215 5.409 4.450 1.00 0.00 H new ATOM 0 HE2 MET A 82 71.043 3.863 4.148 1.00 0.00 H new ATOM 0 HE3 MET A 82 71.974 5.280 4.688 1.00 0.00 H new ATOM 1343 N GLU A 83 71.830 4.704 -2.434 1.00 0.00 N ATOM 1344 CA GLU A 83 72.086 4.682 -3.900 1.00 0.00 C ATOM 1345 C GLU A 83 72.966 5.859 -4.299 1.00 0.00 C ATOM 1346 O GLU A 83 73.424 5.945 -5.420 1.00 0.00 O ATOM 1347 CB GLU A 83 70.719 4.809 -4.569 1.00 0.00 C ATOM 1348 CG GLU A 83 70.076 6.123 -4.136 1.00 0.00 C ATOM 1349 CD GLU A 83 68.755 6.327 -4.878 1.00 0.00 C ATOM 1350 OE1 GLU A 83 68.578 5.711 -5.917 1.00 0.00 O ATOM 1351 OE2 GLU A 83 67.944 7.096 -4.393 1.00 0.00 O ATOM 0 H GLU A 83 71.183 5.426 -2.116 1.00 0.00 H new ATOM 0 HA GLU A 83 72.599 3.768 -4.199 1.00 0.00 H new ATOM 0 HB2 GLU A 83 70.826 4.781 -5.653 1.00 0.00 H new ATOM 0 HB3 GLU A 83 70.083 3.969 -4.290 1.00 0.00 H new ATOM 0 HG2 GLU A 83 69.901 6.115 -3.060 1.00 0.00 H new ATOM 0 HG3 GLU A 83 70.751 6.953 -4.343 1.00 0.00 H new ATOM 1358 N GLU A 84 73.203 6.774 -3.404 1.00 0.00 N ATOM 1359 CA GLU A 84 74.063 7.933 -3.769 1.00 0.00 C ATOM 1360 C GLU A 84 74.869 8.443 -2.563 1.00 0.00 C ATOM 1361 O GLU A 84 75.593 9.411 -2.672 1.00 0.00 O ATOM 1362 CB GLU A 84 73.101 9.002 -4.295 1.00 0.00 C ATOM 1363 CG GLU A 84 72.566 8.557 -5.660 1.00 0.00 C ATOM 1364 CD GLU A 84 71.550 9.577 -6.183 1.00 0.00 C ATOM 1365 OE1 GLU A 84 71.188 10.468 -5.432 1.00 0.00 O ATOM 1366 OE2 GLU A 84 71.153 9.448 -7.330 1.00 0.00 O ATOM 0 H GLU A 84 72.845 6.772 -2.449 1.00 0.00 H new ATOM 0 HA GLU A 84 74.807 7.659 -4.517 1.00 0.00 H new ATOM 0 HB2 GLU A 84 72.277 9.146 -3.596 1.00 0.00 H new ATOM 0 HB3 GLU A 84 73.614 9.960 -4.385 1.00 0.00 H new ATOM 0 HG2 GLU A 84 73.389 8.456 -6.367 1.00 0.00 H new ATOM 0 HG3 GLU A 84 72.098 7.576 -5.574 1.00 0.00 H new ATOM 1373 N GLU A 85 74.760 7.815 -1.412 1.00 0.00 N ATOM 1374 CA GLU A 85 75.540 8.308 -0.228 1.00 0.00 C ATOM 1375 C GLU A 85 76.128 7.157 0.605 1.00 0.00 C ATOM 1376 O GLU A 85 75.412 6.424 1.258 1.00 0.00 O ATOM 1377 CB GLU A 85 74.522 9.071 0.618 1.00 0.00 C ATOM 1378 CG GLU A 85 74.006 10.290 -0.147 1.00 0.00 C ATOM 1379 CD GLU A 85 75.116 11.338 -0.258 1.00 0.00 C ATOM 1380 OE1 GLU A 85 76.112 11.197 0.432 1.00 0.00 O ATOM 1381 OE2 GLU A 85 74.947 12.267 -1.030 1.00 0.00 O ATOM 0 H GLU A 85 74.175 6.997 -1.243 1.00 0.00 H new ATOM 0 HA GLU A 85 76.385 8.916 -0.551 1.00 0.00 H new ATOM 0 HB2 GLU A 85 73.690 8.416 0.877 1.00 0.00 H new ATOM 0 HB3 GLU A 85 74.981 9.388 1.554 1.00 0.00 H new ATOM 0 HG2 GLU A 85 73.673 9.993 -1.141 1.00 0.00 H new ATOM 0 HG3 GLU A 85 73.142 10.714 0.365 1.00 0.00 H new ATOM 1388 N ASP A 86 77.428 7.021 0.620 1.00 0.00 N ATOM 1389 CA ASP A 86 78.068 5.941 1.435 1.00 0.00 C ATOM 1390 C ASP A 86 79.376 6.477 2.035 1.00 0.00 C ATOM 1391 O ASP A 86 79.987 7.374 1.485 1.00 0.00 O ATOM 1392 CB ASP A 86 78.336 4.804 0.453 1.00 0.00 C ATOM 1393 CG ASP A 86 78.614 3.517 1.230 1.00 0.00 C ATOM 1394 OD1 ASP A 86 78.825 3.600 2.429 1.00 0.00 O ATOM 1395 OD2 ASP A 86 78.617 2.466 0.609 1.00 0.00 O ATOM 0 H ASP A 86 78.078 7.612 0.102 1.00 0.00 H new ATOM 0 HA ASP A 86 77.445 5.603 2.263 1.00 0.00 H new ATOM 0 HB2 ASP A 86 77.478 4.667 -0.204 1.00 0.00 H new ATOM 0 HB3 ASP A 86 79.187 5.050 -0.182 1.00 0.00 H new ATOM 1400 N VAL A 87 79.813 5.978 3.163 1.00 0.00 N ATOM 1401 CA VAL A 87 81.069 6.530 3.753 1.00 0.00 C ATOM 1402 C VAL A 87 81.926 5.464 4.439 1.00 0.00 C ATOM 1403 O VAL A 87 81.431 4.602 5.139 1.00 0.00 O ATOM 1404 CB VAL A 87 80.597 7.530 4.799 1.00 0.00 C ATOM 1405 CG1 VAL A 87 80.060 6.777 6.021 1.00 0.00 C ATOM 1406 CG2 VAL A 87 81.781 8.399 5.220 1.00 0.00 C ATOM 0 H VAL A 87 79.366 5.229 3.691 1.00 0.00 H new ATOM 0 HA VAL A 87 81.693 6.962 2.971 1.00 0.00 H new ATOM 0 HB VAL A 87 79.806 8.154 4.384 1.00 0.00 H new ATOM 0 HG11 VAL A 87 79.722 7.493 6.770 1.00 0.00 H new ATOM 0 HG12 VAL A 87 79.225 6.145 5.721 1.00 0.00 H new ATOM 0 HG13 VAL A 87 80.851 6.157 6.443 1.00 0.00 H new ATOM 0 HG21 VAL A 87 81.455 9.120 5.970 1.00 0.00 H new ATOM 0 HG22 VAL A 87 82.564 7.768 5.640 1.00 0.00 H new ATOM 0 HG23 VAL A 87 82.170 8.930 4.351 1.00 0.00 H new ATOM 1416 N ILE A 88 83.219 5.556 4.282 1.00 0.00 N ATOM 1417 CA ILE A 88 84.124 4.588 4.969 1.00 0.00 C ATOM 1418 C ILE A 88 85.434 5.273 5.361 1.00 0.00 C ATOM 1419 O ILE A 88 85.977 6.071 4.622 1.00 0.00 O ATOM 1420 CB ILE A 88 84.395 3.459 3.973 1.00 0.00 C ATOM 1421 CG1 ILE A 88 83.107 2.680 3.710 1.00 0.00 C ATOM 1422 CG2 ILE A 88 85.421 2.501 4.588 1.00 0.00 C ATOM 1423 CD1 ILE A 88 82.482 3.097 2.374 1.00 0.00 C ATOM 0 H ILE A 88 83.688 6.258 3.709 1.00 0.00 H new ATOM 0 HA ILE A 88 83.668 4.205 5.882 1.00 0.00 H new ATOM 0 HB ILE A 88 84.767 3.880 3.039 1.00 0.00 H new ATOM 0 HG12 ILE A 88 83.319 1.611 3.700 1.00 0.00 H new ATOM 0 HG13 ILE A 88 82.398 2.857 4.519 1.00 0.00 H new ATOM 0 HG21 ILE A 88 85.625 1.689 3.890 1.00 0.00 H new ATOM 0 HG22 ILE A 88 86.344 3.042 4.796 1.00 0.00 H new ATOM 0 HG23 ILE A 88 85.024 2.090 5.516 1.00 0.00 H new ATOM 0 HD11 ILE A 88 81.566 2.530 2.208 1.00 0.00 H new ATOM 0 HD12 ILE A 88 82.250 4.162 2.398 1.00 0.00 H new ATOM 0 HD13 ILE A 88 83.185 2.897 1.565 1.00 0.00 H new ATOM 1435 N GLU A 89 85.967 4.943 6.502 1.00 0.00 N ATOM 1436 CA GLU A 89 87.262 5.548 6.911 1.00 0.00 C ATOM 1437 C GLU A 89 88.297 4.431 6.952 1.00 0.00 C ATOM 1438 O GLU A 89 88.075 3.391 7.537 1.00 0.00 O ATOM 1439 CB GLU A 89 87.020 6.145 8.298 1.00 0.00 C ATOM 1440 CG GLU A 89 85.989 7.266 8.182 1.00 0.00 C ATOM 1441 CD GLU A 89 85.804 7.931 9.543 1.00 0.00 C ATOM 1442 OE1 GLU A 89 85.539 7.217 10.495 1.00 0.00 O ATOM 1443 OE2 GLU A 89 85.933 9.142 9.612 1.00 0.00 O ATOM 0 H GLU A 89 85.564 4.283 7.167 1.00 0.00 H new ATOM 0 HA GLU A 89 87.623 6.321 6.232 1.00 0.00 H new ATOM 0 HB2 GLU A 89 86.664 5.375 8.983 1.00 0.00 H new ATOM 0 HB3 GLU A 89 87.952 6.532 8.710 1.00 0.00 H new ATOM 0 HG2 GLU A 89 86.317 8.002 7.448 1.00 0.00 H new ATOM 0 HG3 GLU A 89 85.039 6.865 7.829 1.00 0.00 H new ATOM 1450 N VAL A 90 89.412 4.609 6.309 1.00 0.00 N ATOM 1451 CA VAL A 90 90.419 3.509 6.296 1.00 0.00 C ATOM 1452 C VAL A 90 91.689 3.904 7.031 1.00 0.00 C ATOM 1453 O VAL A 90 92.151 5.017 6.950 1.00 0.00 O ATOM 1454 CB VAL A 90 90.749 3.214 4.818 1.00 0.00 C ATOM 1455 CG1 VAL A 90 89.998 1.981 4.357 1.00 0.00 C ATOM 1456 CG2 VAL A 90 90.342 4.376 3.925 1.00 0.00 C ATOM 0 H VAL A 90 89.671 5.453 5.798 1.00 0.00 H new ATOM 0 HA VAL A 90 90.012 2.633 6.802 1.00 0.00 H new ATOM 0 HB VAL A 90 91.825 3.058 4.745 1.00 0.00 H new ATOM 0 HG11 VAL A 90 90.236 1.779 3.313 1.00 0.00 H new ATOM 0 HG12 VAL A 90 90.291 1.127 4.968 1.00 0.00 H new ATOM 0 HG13 VAL A 90 88.926 2.149 4.459 1.00 0.00 H new ATOM 0 HG21 VAL A 90 90.586 4.141 2.889 1.00 0.00 H new ATOM 0 HG22 VAL A 90 89.269 4.546 4.016 1.00 0.00 H new ATOM 0 HG23 VAL A 90 90.879 5.274 4.230 1.00 0.00 H new ATOM 1466 N TYR A 91 92.280 2.987 7.730 1.00 0.00 N ATOM 1467 CA TYR A 91 93.540 3.323 8.436 1.00 0.00 C ATOM 1468 C TYR A 91 94.703 2.645 7.712 1.00 0.00 C ATOM 1469 O TYR A 91 94.842 1.435 7.721 1.00 0.00 O ATOM 1470 CB TYR A 91 93.353 2.802 9.859 1.00 0.00 C ATOM 1471 CG TYR A 91 92.186 3.533 10.469 1.00 0.00 C ATOM 1472 CD1 TYR A 91 92.328 4.867 10.865 1.00 0.00 C ATOM 1473 CD2 TYR A 91 90.957 2.884 10.612 1.00 0.00 C ATOM 1474 CE1 TYR A 91 91.238 5.552 11.411 1.00 0.00 C ATOM 1475 CE2 TYR A 91 89.865 3.569 11.155 1.00 0.00 C ATOM 1476 CZ TYR A 91 90.006 4.903 11.556 1.00 0.00 C ATOM 1477 OH TYR A 91 88.929 5.577 12.090 1.00 0.00 O ATOM 0 H TYR A 91 91.951 2.028 7.844 1.00 0.00 H new ATOM 0 HA TYR A 91 93.763 4.390 8.455 1.00 0.00 H new ATOM 0 HB2 TYR A 91 93.169 1.728 9.851 1.00 0.00 H new ATOM 0 HB3 TYR A 91 94.256 2.966 10.447 1.00 0.00 H new ATOM 0 HD1 TYR A 91 93.278 5.367 10.749 1.00 0.00 H new ATOM 0 HD2 TYR A 91 90.850 1.854 10.304 1.00 0.00 H new ATOM 0 HE1 TYR A 91 91.346 6.581 11.721 1.00 0.00 H new ATOM 0 HE2 TYR A 91 88.914 3.069 11.265 1.00 0.00 H new ATOM 0 HH TYR A 91 89.003 6.531 11.878 1.00 0.00 H new ATOM 1487 N GLN A 92 95.499 3.428 7.032 1.00 0.00 N ATOM 1488 CA GLN A 92 96.631 2.857 6.235 1.00 0.00 C ATOM 1489 C GLN A 92 97.997 3.085 6.916 1.00 0.00 C ATOM 1490 O GLN A 92 98.258 4.126 7.486 1.00 0.00 O ATOM 1491 CB GLN A 92 96.557 3.627 4.915 1.00 0.00 C ATOM 1492 CG GLN A 92 95.122 3.565 4.389 1.00 0.00 C ATOM 1493 CD GLN A 92 95.042 4.221 3.009 1.00 0.00 C ATOM 1494 OE1 GLN A 92 95.916 4.039 2.183 1.00 0.00 O ATOM 1495 NE2 GLN A 92 94.021 4.983 2.722 1.00 0.00 N ATOM 0 H GLN A 92 95.415 4.444 6.993 1.00 0.00 H new ATOM 0 HA GLN A 92 96.546 1.776 6.119 1.00 0.00 H new ATOM 0 HB2 GLN A 92 96.860 4.663 5.065 1.00 0.00 H new ATOM 0 HB3 GLN A 92 97.245 3.196 4.187 1.00 0.00 H new ATOM 0 HG2 GLN A 92 94.793 2.528 4.327 1.00 0.00 H new ATOM 0 HG3 GLN A 92 94.450 4.072 5.081 1.00 0.00 H new ATOM 0 HE21 GLN A 92 93.288 5.136 3.415 1.00 0.00 H new ATOM 0 HE22 GLN A 92 93.957 5.425 1.805 1.00 0.00 H new