USER MOD reduce.3.24.130724 H: found=0, std=0, add=433, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 423 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 75 CYS SG : rot -69:sc= 1.93 USER MOD Set 1.2: A 77 HIS : no HE2:sc= -2.84 X(o=-0.27,f=-0.43) USER MOD Set 1.3: A 94 CYS SG : rot 145:sc= 0.646 USER MOD Set 2.1: A 42 CYS SG : rot -20:sc= 0.674 USER MOD Set 2.2: A 45 CYS SG : rot -70:sc= -3.39! USER MOD Set 2.3: A 47 ASN : amide:sc= 0 K(o=-4.6,f=-6) USER MOD Set 2.4: A 53 CYS SG : rot 73:sc= 2.02 USER MOD Set 2.5: A 56 CYS SG : rot 156:sc= -3.36! USER MOD Set 2.6: A 68 CYS SG : rot 152:sc= 2.8 USER MOD Set 2.7: A 69 THR OG1 : rot -70:sc= -2.3! USER MOD Set 2.8: A 80 HIS : +bothHN:sc= -0.371 K(o=-4.6,f=-8.9) USER MOD Set 2.9: A 82 HIS : no HE2:sc= -0.675 K(o=-4.6,f=-6.4) USER MOD Set 2.10: A 83 CYS SG : rot -169:sc= 0.0615 USER MOD Set 3.1: A 41 ASN : amide:sc= -1.42! C(o=-1.7!,f=-2.9!) USER MOD Set 3.2: A 48 HIS :FLIP no HE2:sc= -0.319 F(o=-2.4,f=-1.7) USER MOD Single : A 50 MET CE :methyl 166:sc= -0.0395 (180deg=-0.304) USER MOD Single : A 57 GLN :FLIP amide:sc= -0.11 F(o=-1.4!,f=-0.11) USER MOD Single : A 76 ASN : amide:sc= -0.205 K(o=-0.21,f=-0.79) USER MOD Single : A 85 SER OG : rot 50:sc= 1.24 USER MOD Single : A 89 LYS NZ :NH3+ 169:sc=-0.00682 (180deg=-0.156) USER MOD Single : A 90 THR OG1 : rot 13:sc= 1.09 USER MOD Single : A 92 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 98 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 104 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD ----------------------------------------------------------------- ATOM 436 N ASP A 40 1.348 -5.050 -6.684 1.00 31.41 N ATOM 437 CA ASP A 40 -0.067 -4.988 -7.026 1.00 41.41 C ATOM 438 C ASP A 40 -0.899 -4.659 -5.812 1.00 22.55 C ATOM 439 O ASP A 40 -2.124 -4.596 -5.878 1.00 24.34 O ATOM 440 CB ASP A 40 -0.598 -6.231 -7.736 1.00 2.10 C ATOM 441 CG ASP A 40 -0.421 -7.523 -6.975 1.00 62.15 C ATOM 442 OD1 ASP A 40 0.640 -8.166 -7.116 1.00 64.24 O ATOM 443 OD2 ASP A 40 -1.358 -7.932 -6.258 1.00 1.31 O ATOM 0 HA ASP A 40 -0.158 -4.181 -7.753 1.00 41.41 H new ATOM 0 HB2 ASP A 40 -1.659 -6.089 -7.940 1.00 2.10 H new ATOM 0 HB3 ASP A 40 -0.097 -6.323 -8.700 1.00 2.10 H new ATOM 448 N ASN A 41 -0.230 -4.448 -4.714 1.00 14.35 N ATOM 449 CA ASN A 41 -0.847 -3.926 -3.524 1.00 54.41 C ATOM 450 C ASN A 41 -0.029 -2.778 -3.010 1.00 51.12 C ATOM 451 O ASN A 41 1.195 -2.788 -3.109 1.00 1.33 O ATOM 452 CB ASN A 41 -1.047 -5.000 -2.436 1.00 50.22 C ATOM 453 CG ASN A 41 -2.444 -5.617 -2.468 1.00 52.54 C ATOM 454 OD1 ASN A 41 -3.097 -5.656 -3.503 1.00 54.11 O ATOM 455 ND2 ASN A 41 -2.908 -6.109 -1.338 1.00 41.41 N ATOM 0 H ASN A 41 0.768 -4.635 -4.617 1.00 14.35 H new ATOM 0 HA ASN A 41 -1.846 -3.578 -3.785 1.00 54.41 H new ATOM 0 HB2 ASN A 41 -0.304 -5.786 -2.566 1.00 50.22 H new ATOM 0 HB3 ASN A 41 -0.873 -4.556 -1.456 1.00 50.22 H new ATOM 0 HD21 ASN A 41 -3.834 -6.536 -1.310 1.00 41.41 H new ATOM 0 HD22 ASN A 41 -2.342 -6.063 -0.491 1.00 41.41 H new ATOM 462 N CYS A 42 -0.695 -1.791 -2.486 1.00 52.44 N ATOM 463 CA CYS A 42 -0.043 -0.643 -1.940 1.00 2.41 C ATOM 464 C CYS A 42 0.422 -1.019 -0.563 1.00 44.25 C ATOM 465 O CYS A 42 -0.385 -1.235 0.315 1.00 42.20 O ATOM 466 CB CYS A 42 -1.053 0.497 -1.835 1.00 11.05 C ATOM 467 SG CYS A 42 -0.357 2.149 -1.505 1.00 22.02 S ATOM 0 H CYS A 42 -1.713 -1.762 -2.426 1.00 52.44 H new ATOM 0 HA CYS A 42 0.792 -0.325 -2.564 1.00 2.41 H new ATOM 0 HB2 CYS A 42 -1.619 0.542 -2.765 1.00 11.05 H new ATOM 0 HB3 CYS A 42 -1.761 0.257 -1.042 1.00 11.05 H new ATOM 0 HG CYS A 42 0.834 2.025 -0.999 1.00 22.02 H new ATOM 472 N ALA A 43 1.708 -1.085 -0.366 1.00 60.41 N ATOM 473 CA ALA A 43 2.245 -1.555 0.903 1.00 1.32 C ATOM 474 C ALA A 43 2.081 -0.488 1.964 1.00 33.15 C ATOM 475 O ALA A 43 2.154 -0.753 3.157 1.00 43.30 O ATOM 476 CB ALA A 43 3.707 -1.936 0.752 1.00 4.13 C ATOM 0 H ALA A 43 2.411 -0.823 -1.057 1.00 60.41 H new ATOM 0 HA ALA A 43 1.691 -2.441 1.211 1.00 1.32 H new ATOM 0 HB1 ALA A 43 4.093 -2.285 1.710 1.00 4.13 H new ATOM 0 HB2 ALA A 43 3.801 -2.730 0.011 1.00 4.13 H new ATOM 0 HB3 ALA A 43 4.278 -1.066 0.426 1.00 4.13 H new ATOM 482 N ILE A 44 1.853 0.718 1.501 1.00 14.34 N ATOM 483 CA ILE A 44 1.783 1.871 2.349 1.00 24.42 C ATOM 484 C ILE A 44 0.511 1.847 3.208 1.00 12.21 C ATOM 485 O ILE A 44 0.537 2.146 4.399 1.00 21.31 O ATOM 486 CB ILE A 44 1.866 3.146 1.502 1.00 35.23 C ATOM 487 CG1 ILE A 44 3.138 3.074 0.657 1.00 32.31 C ATOM 488 CG2 ILE A 44 1.892 4.381 2.389 1.00 12.25 C ATOM 489 CD1 ILE A 44 3.333 4.241 -0.277 1.00 21.02 C ATOM 0 H ILE A 44 1.710 0.922 0.512 1.00 14.34 H new ATOM 0 HA ILE A 44 2.632 1.858 3.033 1.00 24.42 H new ATOM 0 HB ILE A 44 0.989 3.220 0.859 1.00 35.23 H new ATOM 0 HG12 ILE A 44 3.999 3.010 1.323 1.00 32.31 H new ATOM 0 HG13 ILE A 44 3.119 2.155 0.071 1.00 32.31 H new ATOM 0 HG21 ILE A 44 1.951 5.274 1.767 1.00 12.25 H new ATOM 0 HG22 ILE A 44 0.983 4.417 2.990 1.00 12.25 H new ATOM 0 HG23 ILE A 44 2.760 4.339 3.047 1.00 12.25 H new ATOM 0 HD11 ILE A 44 4.259 4.108 -0.837 1.00 21.02 H new ATOM 0 HD12 ILE A 44 2.494 4.296 -0.971 1.00 21.02 H new ATOM 0 HD13 ILE A 44 3.388 5.164 0.300 1.00 21.02 H new ATOM 501 N CYS A 45 -0.591 1.485 2.581 1.00 70.12 N ATOM 502 CA CYS A 45 -1.876 1.412 3.247 1.00 30.14 C ATOM 503 C CYS A 45 -2.277 -0.039 3.445 1.00 22.52 C ATOM 504 O CYS A 45 -3.082 -0.362 4.320 1.00 3.22 O ATOM 505 CB CYS A 45 -2.917 2.105 2.387 1.00 73.01 C ATOM 506 SG CYS A 45 -2.992 1.460 0.690 1.00 23.10 S ATOM 0 H CYS A 45 -0.620 1.233 1.593 1.00 70.12 H new ATOM 0 HA CYS A 45 -1.807 1.899 4.220 1.00 30.14 H new ATOM 0 HB2 CYS A 45 -3.896 1.995 2.854 1.00 73.01 H new ATOM 0 HB3 CYS A 45 -2.698 3.172 2.353 1.00 73.01 H new ATOM 0 HG CYS A 45 -1.917 1.807 0.046 1.00 23.10 H new ATOM 511 N ARG A 46 -1.702 -0.895 2.593 1.00 13.40 N ATOM 512 CA ARG A 46 -1.934 -2.337 2.540 1.00 52.45 C ATOM 513 C ARG A 46 -3.155 -2.664 1.717 1.00 72.44 C ATOM 514 O ARG A 46 -3.700 -3.761 1.794 1.00 12.01 O ATOM 515 CB ARG A 46 -1.999 -2.994 3.908 1.00 45.02 C ATOM 516 CG ARG A 46 -0.714 -2.929 4.710 1.00 13.12 C ATOM 517 CD ARG A 46 0.498 -3.393 3.907 1.00 1.12 C ATOM 518 NE ARG A 46 0.289 -4.666 3.206 1.00 52.34 N ATOM 519 CZ ARG A 46 1.222 -5.262 2.458 1.00 33.12 C ATOM 520 NH1 ARG A 46 2.476 -4.833 2.492 1.00 34.25 N ATOM 521 NH2 ARG A 46 0.906 -6.306 1.703 1.00 55.54 N ATOM 0 H ARG A 46 -1.032 -0.584 1.890 1.00 13.40 H new ATOM 0 HA ARG A 46 -1.060 -2.762 2.047 1.00 52.45 H new ATOM 0 HB2 ARG A 46 -2.794 -2.521 4.484 1.00 45.02 H new ATOM 0 HB3 ARG A 46 -2.277 -4.040 3.780 1.00 45.02 H new ATOM 0 HG2 ARG A 46 -0.552 -1.906 5.049 1.00 13.12 H new ATOM 0 HG3 ARG A 46 -0.814 -3.548 5.602 1.00 13.12 H new ATOM 0 HD2 ARG A 46 0.755 -2.625 3.178 1.00 1.12 H new ATOM 0 HD3 ARG A 46 1.351 -3.494 4.578 1.00 1.12 H new ATOM 0 HE ARG A 46 -0.620 -5.121 3.295 1.00 52.34 H new ATOM 0 HH11 ARG A 46 2.730 -4.047 3.090 1.00 34.25 H new ATOM 0 HH12 ARG A 46 3.187 -5.289 1.920 1.00 34.25 H new ATOM 0 HH21 ARG A 46 -0.052 -6.656 1.692 1.00 55.54 H new ATOM 0 HH22 ARG A 46 1.621 -6.758 1.133 1.00 55.54 H new ATOM 535 N ASN A 47 -3.559 -1.712 0.912 1.00 74.20 N ATOM 536 CA ASN A 47 -4.709 -1.869 0.042 1.00 34.42 C ATOM 537 C ASN A 47 -4.259 -2.313 -1.340 1.00 62.31 C ATOM 538 O ASN A 47 -3.072 -2.491 -1.571 1.00 13.21 O ATOM 539 CB ASN A 47 -5.488 -0.563 -0.037 1.00 12.30 C ATOM 540 CG ASN A 47 -6.431 -0.347 1.133 1.00 54.24 C ATOM 541 OD1 ASN A 47 -6.048 0.212 2.166 1.00 43.04 O ATOM 542 ND2 ASN A 47 -7.669 -0.778 0.986 1.00 42.32 N ATOM 0 H ASN A 47 -3.102 -0.803 0.838 1.00 74.20 H new ATOM 0 HA ASN A 47 -5.366 -2.636 0.453 1.00 34.42 H new ATOM 0 HB2 ASN A 47 -4.784 0.268 -0.084 1.00 12.30 H new ATOM 0 HB3 ASN A 47 -6.062 -0.547 -0.963 1.00 12.30 H new ATOM 0 HD21 ASN A 47 -8.345 -0.654 1.740 1.00 42.32 H new ATOM 0 HD22 ASN A 47 -7.950 -1.235 0.119 1.00 42.32 H new ATOM 549 N HIS A 48 -5.196 -2.480 -2.263 1.00 64.12 N ATOM 550 CA HIS A 48 -4.859 -2.942 -3.611 1.00 2.44 C ATOM 551 C HIS A 48 -4.196 -1.802 -4.395 1.00 51.34 C ATOM 552 O HIS A 48 -4.377 -0.636 -4.053 1.00 61.04 O ATOM 553 CB HIS A 48 -6.119 -3.462 -4.329 1.00 52.32 C ATOM 554 CG HIS A 48 -5.852 -4.165 -5.633 1.00 21.20 C ATOM 555 ND1 HIS A 48 -5.062 -5.224 -5.922 1.00 25.31 N flip ATOM 556 CD2 HIS A 48 -6.456 -3.810 -6.821 1.00 53.42 C flip ATOM 557 CE1 HIS A 48 -5.202 -5.489 -7.260 1.00 63.34 C flip ATOM 558 NE2 HIS A 48 -6.046 -4.629 -7.780 1.00 62.02 N flip ATOM 0 H HIS A 48 -6.189 -2.305 -2.110 1.00 64.12 H new ATOM 0 HA HIS A 48 -4.152 -3.769 -3.546 1.00 2.44 H new ATOM 0 HB2 HIS A 48 -6.644 -4.147 -3.663 1.00 52.32 H new ATOM 0 HB3 HIS A 48 -6.788 -2.622 -4.515 1.00 52.32 H new ATOM 0 HD1 HIS A 48 -4.470 -5.732 -5.265 1.00 25.31 H new ATOM 0 HD2 HIS A 48 -7.152 -2.995 -6.950 1.00 53.42 H new ATOM 0 HE1 HIS A 48 -4.699 -6.278 -7.799 1.00 63.34 H new ATOM 566 N ILE A 49 -3.434 -2.143 -5.442 1.00 10.24 N ATOM 567 CA ILE A 49 -2.646 -1.151 -6.184 1.00 25.23 C ATOM 568 C ILE A 49 -3.499 -0.071 -6.817 1.00 34.44 C ATOM 569 O ILE A 49 -3.203 1.124 -6.708 1.00 43.34 O ATOM 570 CB ILE A 49 -1.783 -1.820 -7.310 1.00 50.24 C ATOM 571 CG1 ILE A 49 -1.046 -0.765 -8.115 1.00 23.43 C ATOM 572 CG2 ILE A 49 -2.628 -2.694 -8.233 1.00 43.40 C ATOM 573 CD1 ILE A 49 -0.147 0.077 -7.277 1.00 3.12 C ATOM 0 H ILE A 49 -3.347 -3.096 -5.794 1.00 10.24 H new ATOM 0 HA ILE A 49 -1.997 -0.691 -5.439 1.00 25.23 H new ATOM 0 HB ILE A 49 -1.055 -2.466 -6.819 1.00 50.24 H new ATOM 0 HG12 ILE A 49 -0.459 -1.253 -8.893 1.00 23.43 H new ATOM 0 HG13 ILE A 49 -1.772 -0.125 -8.617 1.00 23.43 H new ATOM 0 HG21 ILE A 49 -1.991 -3.138 -8.998 1.00 43.40 H new ATOM 0 HG22 ILE A 49 -3.102 -3.485 -7.652 1.00 43.40 H new ATOM 0 HG23 ILE A 49 -3.396 -2.084 -8.709 1.00 43.40 H new ATOM 0 HD11 ILE A 49 0.353 0.813 -7.906 1.00 3.12 H new ATOM 0 HD12 ILE A 49 -0.734 0.590 -6.515 1.00 3.12 H new ATOM 0 HD13 ILE A 49 0.599 -0.555 -6.795 1.00 3.12 H new ATOM 585 N MET A 50 -4.546 -0.468 -7.430 1.00 12.21 N ATOM 586 CA MET A 50 -5.361 0.441 -8.127 1.00 30.14 C ATOM 587 C MET A 50 -6.794 0.160 -7.774 1.00 55.22 C ATOM 588 O MET A 50 -7.465 -0.659 -8.400 1.00 11.43 O ATOM 589 CB MET A 50 -5.053 0.376 -9.628 1.00 31.23 C ATOM 590 CG MET A 50 -5.900 1.271 -10.506 1.00 72.42 C ATOM 591 SD MET A 50 -5.398 1.227 -12.238 1.00 70.45 S ATOM 592 CE MET A 50 -5.827 -0.452 -12.687 1.00 23.31 C ATOM 0 H MET A 50 -4.862 -1.437 -7.462 1.00 12.21 H new ATOM 0 HA MET A 50 -5.157 1.471 -7.835 1.00 30.14 H new ATOM 0 HB2 MET A 50 -4.005 0.636 -9.778 1.00 31.23 H new ATOM 0 HB3 MET A 50 -5.177 -0.654 -9.962 1.00 31.23 H new ATOM 0 HG2 MET A 50 -6.944 0.967 -10.427 1.00 72.42 H new ATOM 0 HG3 MET A 50 -5.838 2.296 -10.140 1.00 72.42 H new ATOM 0 HE1 MET A 50 -5.810 -0.554 -13.772 1.00 23.31 H new ATOM 0 HE2 MET A 50 -5.107 -1.142 -12.246 1.00 23.31 H new ATOM 0 HE3 MET A 50 -6.825 -0.684 -12.316 1.00 23.31 H new ATOM 602 N ASP A 51 -7.203 0.804 -6.698 1.00 40.33 N ATOM 603 CA ASP A 51 -8.483 0.603 -6.041 1.00 33.54 C ATOM 604 C ASP A 51 -8.583 1.679 -4.950 1.00 40.42 C ATOM 605 O ASP A 51 -7.723 2.580 -4.902 1.00 74.54 O ATOM 606 CB ASP A 51 -8.502 -0.811 -5.410 1.00 13.51 C ATOM 607 CG ASP A 51 -9.845 -1.242 -4.848 1.00 71.45 C ATOM 608 OD1 ASP A 51 -10.731 -1.621 -5.627 1.00 72.30 O ATOM 609 OD2 ASP A 51 -10.011 -1.222 -3.608 1.00 13.03 O ATOM 0 H ASP A 51 -6.630 1.511 -6.238 1.00 40.33 H new ATOM 0 HA ASP A 51 -9.320 0.680 -6.735 1.00 33.54 H new ATOM 0 HB2 ASP A 51 -8.191 -1.534 -6.164 1.00 13.51 H new ATOM 0 HB3 ASP A 51 -7.762 -0.846 -4.611 1.00 13.51 H new ATOM 614 N LEU A 52 -9.581 1.592 -4.095 1.00 54.23 N ATOM 615 CA LEU A 52 -9.771 2.523 -2.988 1.00 61.34 C ATOM 616 C LEU A 52 -8.699 2.336 -1.924 1.00 5.14 C ATOM 617 O LEU A 52 -8.280 1.209 -1.641 1.00 1.31 O ATOM 618 CB LEU A 52 -11.150 2.290 -2.378 1.00 64.13 C ATOM 619 CG LEU A 52 -12.335 2.677 -3.257 1.00 53.21 C ATOM 620 CD1 LEU A 52 -13.632 2.141 -2.676 1.00 71.40 C ATOM 621 CD2 LEU A 52 -12.404 4.194 -3.392 1.00 2.24 C ATOM 0 H LEU A 52 -10.295 0.866 -4.145 1.00 54.23 H new ATOM 0 HA LEU A 52 -9.694 3.542 -3.367 1.00 61.34 H new ATOM 0 HB2 LEU A 52 -11.240 1.234 -2.122 1.00 64.13 H new ATOM 0 HB3 LEU A 52 -11.214 2.851 -1.446 1.00 64.13 H new ATOM 0 HG LEU A 52 -12.196 2.236 -4.244 1.00 53.21 H new ATOM 0 HD11 LEU A 52 -14.465 2.428 -3.318 1.00 71.40 H new ATOM 0 HD12 LEU A 52 -13.581 1.054 -2.613 1.00 71.40 H new ATOM 0 HD13 LEU A 52 -13.783 2.556 -1.679 1.00 71.40 H new ATOM 0 HD21 LEU A 52 -13.252 4.465 -4.021 1.00 2.24 H new ATOM 0 HD22 LEU A 52 -12.526 4.642 -2.406 1.00 2.24 H new ATOM 0 HD23 LEU A 52 -11.484 4.561 -3.846 1.00 2.24 H new ATOM 633 N CYS A 53 -8.241 3.438 -1.353 1.00 61.32 N ATOM 634 CA CYS A 53 -7.264 3.400 -0.274 1.00 63.12 C ATOM 635 C CYS A 53 -7.989 3.129 1.054 1.00 44.33 C ATOM 636 O CYS A 53 -9.173 2.766 1.065 1.00 13.54 O ATOM 637 CB CYS A 53 -6.535 4.754 -0.174 1.00 54.21 C ATOM 638 SG CYS A 53 -5.937 5.451 -1.754 1.00 31.23 S ATOM 0 H CYS A 53 -8.532 4.378 -1.621 1.00 61.32 H new ATOM 0 HA CYS A 53 -6.539 2.612 -0.477 1.00 63.12 H new ATOM 0 HB2 CYS A 53 -7.209 5.475 0.288 1.00 54.21 H new ATOM 0 HB3 CYS A 53 -5.683 4.639 0.496 1.00 54.21 H new ATOM 0 HG CYS A 53 -6.947 5.889 -2.445 1.00 31.23 H new ATOM 643 N ILE A 54 -7.269 3.327 2.151 1.00 52.22 N ATOM 644 CA ILE A 54 -7.776 3.179 3.517 1.00 13.23 C ATOM 645 C ILE A 54 -9.122 3.867 3.761 1.00 42.13 C ATOM 646 O ILE A 54 -10.177 3.271 3.595 1.00 53.34 O ATOM 647 CB ILE A 54 -6.744 3.717 4.537 1.00 51.44 C ATOM 648 CG1 ILE A 54 -6.033 4.979 3.987 1.00 70.13 C ATOM 649 CG2 ILE A 54 -5.756 2.648 4.928 1.00 31.44 C ATOM 650 CD1 ILE A 54 -5.028 5.592 4.930 1.00 23.13 C ATOM 0 H ILE A 54 -6.288 3.603 2.118 1.00 52.22 H new ATOM 0 HA ILE A 54 -7.936 2.109 3.653 1.00 13.23 H new ATOM 0 HB ILE A 54 -7.280 4.007 5.441 1.00 51.44 H new ATOM 0 HG12 ILE A 54 -5.528 4.720 3.057 1.00 70.13 H new ATOM 0 HG13 ILE A 54 -6.787 5.728 3.743 1.00 70.13 H new ATOM 0 HG21 ILE A 54 -5.044 3.056 5.645 1.00 31.44 H new ATOM 0 HG22 ILE A 54 -6.287 1.810 5.380 1.00 31.44 H new ATOM 0 HG23 ILE A 54 -5.222 2.304 4.042 1.00 31.44 H new ATOM 0 HD11 ILE A 54 -4.580 6.469 4.464 1.00 23.13 H new ATOM 0 HD12 ILE A 54 -5.528 5.887 5.853 1.00 23.13 H new ATOM 0 HD13 ILE A 54 -4.250 4.863 5.156 1.00 23.13 H new ATOM 662 N GLU A 55 -9.068 5.113 4.149 1.00 60.10 N ATOM 663 CA GLU A 55 -10.232 5.885 4.481 1.00 34.42 C ATOM 664 C GLU A 55 -11.019 6.217 3.241 1.00 55.14 C ATOM 665 O GLU A 55 -12.186 6.552 3.325 1.00 64.13 O ATOM 666 CB GLU A 55 -9.805 7.159 5.172 1.00 0.24 C ATOM 667 CG GLU A 55 -8.948 6.902 6.401 1.00 64.12 C ATOM 668 CD GLU A 55 -8.566 8.164 7.121 1.00 14.54 C ATOM 669 OE1 GLU A 55 -9.328 8.607 8.001 1.00 54.14 O ATOM 670 OE2 GLU A 55 -7.507 8.738 6.815 1.00 61.42 O ATOM 0 H GLU A 55 -8.194 5.629 4.245 1.00 60.10 H new ATOM 0 HA GLU A 55 -10.867 5.300 5.146 1.00 34.42 H new ATOM 0 HB2 GLU A 55 -9.248 7.779 4.469 1.00 0.24 H new ATOM 0 HB3 GLU A 55 -10.691 7.724 5.463 1.00 0.24 H new ATOM 0 HG2 GLU A 55 -9.489 6.249 7.085 1.00 64.12 H new ATOM 0 HG3 GLU A 55 -8.044 6.372 6.103 1.00 64.12 H new ATOM 677 N CYS A 56 -10.366 6.119 2.092 1.00 70.21 N ATOM 678 CA CYS A 56 -10.955 6.529 0.821 1.00 55.55 C ATOM 679 C CYS A 56 -12.245 5.792 0.494 1.00 43.14 C ATOM 680 O CYS A 56 -13.169 6.384 -0.065 1.00 2.25 O ATOM 681 CB CYS A 56 -9.957 6.331 -0.291 1.00 44.53 C ATOM 682 SG CYS A 56 -8.479 7.343 -0.095 1.00 65.31 S ATOM 0 H CYS A 56 -9.417 5.755 2.012 1.00 70.21 H new ATOM 0 HA CYS A 56 -11.211 7.584 0.917 1.00 55.55 H new ATOM 0 HB2 CYS A 56 -9.669 5.280 -0.331 1.00 44.53 H new ATOM 0 HB3 CYS A 56 -10.430 6.569 -1.244 1.00 44.53 H new ATOM 0 HG CYS A 56 -7.489 6.794 -0.735 1.00 65.31 H new ATOM 687 N GLN A 57 -12.310 4.512 0.822 1.00 23.11 N ATOM 688 CA GLN A 57 -13.535 3.755 0.629 1.00 52.25 C ATOM 689 C GLN A 57 -14.700 4.338 1.447 1.00 54.21 C ATOM 690 O GLN A 57 -15.803 4.498 0.935 1.00 34.54 O ATOM 691 CB GLN A 57 -13.303 2.250 0.897 1.00 12.13 C ATOM 692 CG GLN A 57 -12.600 1.921 2.214 1.00 64.52 C ATOM 693 CD GLN A 57 -13.522 1.887 3.424 1.00 73.12 C ATOM 694 OE1 GLN A 57 -14.756 1.475 3.228 1.00 62.12 O flip ATOM 695 NE2 GLN A 57 -13.108 2.211 4.537 1.00 54.31 N flip ATOM 0 H GLN A 57 -11.536 3.980 1.220 1.00 23.11 H new ATOM 0 HA GLN A 57 -13.829 3.847 -0.417 1.00 52.25 H new ATOM 0 HB2 GLN A 57 -14.268 1.742 0.883 1.00 12.13 H new ATOM 0 HB3 GLN A 57 -12.714 1.839 0.077 1.00 12.13 H new ATOM 0 HG2 GLN A 57 -12.109 0.952 2.118 1.00 64.52 H new ATOM 0 HG3 GLN A 57 -11.817 2.659 2.389 1.00 64.52 H new ATOM 0 HE21 GLN A 57 -12.144 2.526 4.651 1.00 54.31 H new ATOM 0 HE22 GLN A 57 -13.728 2.165 5.345 1.00 54.31 H new ATOM 816 N GLU A 67 -10.312 3.037 -9.075 1.00 2.32 N ATOM 817 CA GLU A 67 -8.975 3.534 -8.885 1.00 44.13 C ATOM 818 C GLU A 67 -9.029 4.864 -8.153 1.00 32.12 C ATOM 819 O GLU A 67 -9.441 5.864 -8.723 1.00 41.25 O ATOM 820 CB GLU A 67 -8.275 3.707 -10.242 1.00 40.15 C ATOM 821 CG GLU A 67 -9.111 4.438 -11.294 1.00 3.23 C ATOM 822 CD GLU A 67 -8.345 4.753 -12.550 1.00 5.12 C ATOM 823 OE1 GLU A 67 -8.023 3.828 -13.316 1.00 45.40 O ATOM 824 OE2 GLU A 67 -8.064 5.946 -12.793 1.00 1.31 O ATOM 0 HA GLU A 67 -8.408 2.818 -8.291 1.00 44.13 H new ATOM 0 HB2 GLU A 67 -7.344 4.254 -10.090 1.00 40.15 H new ATOM 0 HB3 GLU A 67 -8.007 2.723 -10.627 1.00 40.15 H new ATOM 0 HG2 GLU A 67 -9.977 3.827 -11.549 1.00 3.23 H new ATOM 0 HG3 GLU A 67 -9.490 5.366 -10.866 1.00 3.23 H new ATOM 831 N CYS A 68 -8.651 4.871 -6.883 1.00 72.24 N ATOM 832 CA CYS A 68 -8.585 6.124 -6.148 1.00 45.14 C ATOM 833 C CYS A 68 -7.515 7.026 -6.761 1.00 61.34 C ATOM 834 O CYS A 68 -7.810 7.925 -7.552 1.00 0.40 O ATOM 835 CB CYS A 68 -8.289 5.868 -4.651 1.00 50.14 C ATOM 836 SG CYS A 68 -8.003 7.374 -3.642 1.00 70.34 S ATOM 0 H CYS A 68 -8.390 4.042 -6.350 1.00 72.24 H new ATOM 0 HA CYS A 68 -9.552 6.623 -6.217 1.00 45.14 H new ATOM 0 HB2 CYS A 68 -9.125 5.316 -4.221 1.00 50.14 H new ATOM 0 HB3 CYS A 68 -7.411 5.227 -4.575 1.00 50.14 H new ATOM 0 HG CYS A 68 -8.343 7.141 -2.409 1.00 70.34 H new ATOM 841 N THR A 69 -6.280 6.750 -6.405 1.00 63.32 N ATOM 842 CA THR A 69 -5.124 7.461 -6.900 1.00 43.21 C ATOM 843 C THR A 69 -3.937 6.498 -6.949 1.00 44.44 C ATOM 844 O THR A 69 -3.711 5.757 -5.997 1.00 3.10 O ATOM 845 CB THR A 69 -4.809 8.637 -5.956 1.00 14.44 C ATOM 846 OG1 THR A 69 -5.084 8.228 -4.611 1.00 20.43 O ATOM 847 CG2 THR A 69 -5.634 9.869 -6.293 1.00 73.35 C ATOM 0 H THR A 69 -6.047 6.006 -5.747 1.00 63.32 H new ATOM 0 HA THR A 69 -5.319 7.849 -7.900 1.00 43.21 H new ATOM 0 HB THR A 69 -3.759 8.904 -6.073 1.00 14.44 H new ATOM 0 HG1 THR A 69 -6.052 8.134 -4.489 1.00 20.43 H new ATOM 0 HG21 THR A 69 -5.382 10.675 -5.604 1.00 73.35 H new ATOM 0 HG22 THR A 69 -5.418 10.183 -7.314 1.00 73.35 H new ATOM 0 HG23 THR A 69 -6.694 9.633 -6.203 1.00 73.35 H new ATOM 855 N VAL A 70 -3.179 6.509 -8.026 1.00 44.43 N ATOM 856 CA VAL A 70 -2.084 5.557 -8.186 1.00 22.34 C ATOM 857 C VAL A 70 -0.886 6.209 -8.870 1.00 41.12 C ATOM 858 O VAL A 70 -1.053 7.093 -9.703 1.00 10.03 O ATOM 859 CB VAL A 70 -2.538 4.291 -8.969 1.00 14.03 C ATOM 860 CG1 VAL A 70 -2.894 4.617 -10.412 1.00 62.10 C ATOM 861 CG2 VAL A 70 -1.495 3.193 -8.895 1.00 2.11 C ATOM 0 H VAL A 70 -3.295 7.160 -8.803 1.00 44.43 H new ATOM 0 HA VAL A 70 -1.780 5.242 -7.188 1.00 22.34 H new ATOM 0 HB VAL A 70 -3.444 3.922 -8.488 1.00 14.03 H new ATOM 0 HG11 VAL A 70 -3.206 3.707 -10.924 1.00 62.10 H new ATOM 0 HG12 VAL A 70 -3.708 5.341 -10.431 1.00 62.10 H new ATOM 0 HG13 VAL A 70 -2.023 5.037 -10.916 1.00 62.10 H new ATOM 0 HG21 VAL A 70 -1.843 2.323 -9.452 1.00 2.11 H new ATOM 0 HG22 VAL A 70 -0.560 3.550 -9.326 1.00 2.11 H new ATOM 0 HG23 VAL A 70 -1.332 2.916 -7.854 1.00 2.11 H new ATOM 871 N ALA A 71 0.306 5.804 -8.491 1.00 42.23 N ATOM 872 CA ALA A 71 1.511 6.309 -9.105 1.00 74.24 C ATOM 873 C ALA A 71 2.523 5.203 -9.261 1.00 43.12 C ATOM 874 O ALA A 71 2.681 4.355 -8.374 1.00 4.24 O ATOM 875 CB ALA A 71 2.097 7.449 -8.293 1.00 43.24 C ATOM 0 H ALA A 71 0.466 5.119 -7.752 1.00 42.23 H new ATOM 0 HA ALA A 71 1.254 6.692 -10.093 1.00 74.24 H new ATOM 0 HB1 ALA A 71 3.004 7.812 -8.777 1.00 43.24 H new ATOM 0 HB2 ALA A 71 1.371 8.260 -8.228 1.00 43.24 H new ATOM 0 HB3 ALA A 71 2.337 7.096 -7.290 1.00 43.24 H new ATOM 881 N TRP A 72 3.204 5.199 -10.377 1.00 34.34 N ATOM 882 CA TRP A 72 4.213 4.218 -10.615 1.00 11.12 C ATOM 883 C TRP A 72 5.563 4.820 -10.294 1.00 73.13 C ATOM 884 O TRP A 72 5.787 6.011 -10.521 1.00 30.52 O ATOM 885 CB TRP A 72 4.206 3.792 -12.072 1.00 12.32 C ATOM 886 CG TRP A 72 2.845 3.499 -12.655 1.00 21.25 C ATOM 887 CD1 TRP A 72 2.326 4.021 -13.797 1.00 21.54 C ATOM 888 CD2 TRP A 72 1.824 2.650 -12.114 1.00 43.33 C ATOM 889 NE1 TRP A 72 1.070 3.528 -14.019 1.00 15.34 N ATOM 890 CE2 TRP A 72 0.734 2.689 -12.999 1.00 32.31 C ATOM 891 CE3 TRP A 72 1.734 1.860 -10.981 1.00 14.23 C ATOM 892 CZ2 TRP A 72 -0.436 1.963 -12.780 1.00 32.30 C ATOM 893 CZ3 TRP A 72 0.572 1.141 -10.763 1.00 53.02 C ATOM 894 CH2 TRP A 72 -0.496 1.196 -11.659 1.00 64.54 C ATOM 0 H TRP A 72 3.073 5.870 -11.134 1.00 34.34 H new ATOM 0 HA TRP A 72 4.017 3.349 -9.987 1.00 11.12 H new ATOM 0 HB2 TRP A 72 4.675 4.577 -12.665 1.00 12.32 H new ATOM 0 HB3 TRP A 72 4.826 2.902 -12.175 1.00 12.32 H new ATOM 0 HD1 TRP A 72 2.834 4.726 -14.439 1.00 21.54 H new ATOM 0 HE1 TRP A 72 0.479 3.752 -14.820 1.00 15.34 H new ATOM 0 HE3 TRP A 72 2.555 1.806 -10.281 1.00 14.23 H new ATOM 0 HZ2 TRP A 72 -1.262 2.008 -13.474 1.00 32.30 H new ATOM 0 HZ3 TRP A 72 0.490 0.524 -9.880 1.00 53.02 H new ATOM 0 HH2 TRP A 72 -1.387 0.619 -11.458 1.00 64.54 H new ATOM 905 N GLY A 73 6.433 4.020 -9.749 1.00 31.13 N ATOM 906 CA GLY A 73 7.759 4.442 -9.427 1.00 21.35 C ATOM 907 C GLY A 73 8.750 3.959 -10.444 1.00 45.02 C ATOM 908 O GLY A 73 8.665 2.807 -10.880 1.00 74.01 O ATOM 0 H GLY A 73 6.237 3.047 -9.514 1.00 31.13 H new ATOM 0 HA2 GLY A 73 7.793 5.530 -9.372 1.00 21.35 H new ATOM 0 HA3 GLY A 73 8.033 4.065 -8.442 1.00 21.35 H new ATOM 912 N VAL A 74 9.708 4.810 -10.798 1.00 25.05 N ATOM 913 CA VAL A 74 10.756 4.455 -11.765 1.00 63.34 C ATOM 914 C VAL A 74 11.603 3.334 -11.172 1.00 52.21 C ATOM 915 O VAL A 74 12.207 2.528 -11.884 1.00 21.00 O ATOM 916 CB VAL A 74 11.681 5.670 -12.080 1.00 31.43 C ATOM 917 CG1 VAL A 74 12.742 5.309 -13.108 1.00 24.03 C ATOM 918 CG2 VAL A 74 10.876 6.858 -12.559 1.00 41.11 C ATOM 0 H VAL A 74 9.785 5.758 -10.430 1.00 25.05 H new ATOM 0 HA VAL A 74 10.278 4.141 -12.693 1.00 63.34 H new ATOM 0 HB VAL A 74 12.183 5.942 -11.152 1.00 31.43 H new ATOM 0 HG11 VAL A 74 13.369 6.179 -13.304 1.00 24.03 H new ATOM 0 HG12 VAL A 74 13.358 4.496 -12.724 1.00 24.03 H new ATOM 0 HG13 VAL A 74 12.260 4.993 -14.033 1.00 24.03 H new ATOM 0 HG21 VAL A 74 11.547 7.690 -12.771 1.00 41.11 H new ATOM 0 HG22 VAL A 74 10.334 6.589 -13.466 1.00 41.11 H new ATOM 0 HG23 VAL A 74 10.166 7.152 -11.786 1.00 41.11 H new ATOM 928 N CYS A 75 11.585 3.280 -9.856 1.00 63.22 N ATOM 929 CA CYS A 75 12.320 2.318 -9.077 1.00 21.34 C ATOM 930 C CYS A 75 11.549 0.982 -9.011 1.00 65.15 C ATOM 931 O CYS A 75 11.609 0.265 -7.987 1.00 14.31 O ATOM 932 CB CYS A 75 12.522 2.900 -7.674 1.00 64.03 C ATOM 933 SG CYS A 75 13.694 1.999 -6.621 1.00 72.11 S ATOM 0 H CYS A 75 11.040 3.927 -9.286 1.00 63.22 H new ATOM 0 HA CYS A 75 13.288 2.117 -9.537 1.00 21.34 H new ATOM 0 HB2 CYS A 75 12.865 3.930 -7.772 1.00 64.03 H new ATOM 0 HB3 CYS A 75 11.556 2.932 -7.170 1.00 64.03 H new ATOM 0 HG CYS A 75 13.189 0.846 -6.298 1.00 72.11 H new ATOM 938 N ASN A 76 10.803 0.687 -10.095 1.00 41.24 N ATOM 939 CA ASN A 76 10.126 -0.597 -10.317 1.00 74.42 C ATOM 940 C ASN A 76 9.149 -0.864 -9.204 1.00 4.04 C ATOM 941 O ASN A 76 8.997 -1.976 -8.701 1.00 13.20 O ATOM 942 CB ASN A 76 11.154 -1.729 -10.465 1.00 21.14 C ATOM 943 CG ASN A 76 10.551 -3.062 -10.884 1.00 32.23 C ATOM 944 OD1 ASN A 76 9.504 -3.117 -11.545 1.00 74.23 O ATOM 945 ND2 ASN A 76 11.212 -4.141 -10.513 1.00 2.35 N ATOM 0 H ASN A 76 10.654 1.352 -10.854 1.00 41.24 H new ATOM 0 HA ASN A 76 9.562 -0.550 -11.249 1.00 74.42 H new ATOM 0 HB2 ASN A 76 11.902 -1.433 -11.201 1.00 21.14 H new ATOM 0 HB3 ASN A 76 11.675 -1.860 -9.516 1.00 21.14 H new ATOM 0 HD21 ASN A 76 10.865 -5.065 -10.770 1.00 2.35 H new ATOM 0 HD22 ASN A 76 12.070 -4.051 -9.969 1.00 2.35 H new ATOM 952 N HIS A 77 8.471 0.171 -8.823 1.00 64.40 N ATOM 953 CA HIS A 77 7.535 0.076 -7.756 1.00 52.22 C ATOM 954 C HIS A 77 6.224 0.693 -8.125 1.00 72.20 C ATOM 955 O HIS A 77 6.151 1.486 -9.052 1.00 51.23 O ATOM 956 CB HIS A 77 8.095 0.648 -6.460 1.00 64.10 C ATOM 957 CG HIS A 77 8.888 -0.348 -5.676 1.00 33.23 C ATOM 958 ND1 HIS A 77 10.165 -0.109 -5.161 1.00 31.30 N ATOM 959 CD2 HIS A 77 8.549 -1.593 -5.265 1.00 15.01 C ATOM 960 CE1 HIS A 77 10.530 -1.188 -4.462 1.00 51.34 C ATOM 961 NE2 HIS A 77 9.578 -2.078 -4.522 1.00 51.11 N ATOM 0 H HIS A 77 8.551 1.098 -9.241 1.00 64.40 H new ATOM 0 HA HIS A 77 7.351 -0.983 -7.575 1.00 52.22 H new ATOM 0 HB2 HIS A 77 8.726 1.506 -6.691 1.00 64.10 H new ATOM 0 HB3 HIS A 77 7.272 1.014 -5.846 1.00 64.10 H new ATOM 0 HD1 HIS A 77 10.719 0.737 -5.295 1.00 31.30 H new ATOM 0 HD2 HIS A 77 7.626 -2.108 -5.488 1.00 15.01 H new ATOM 0 HE1 HIS A 77 11.464 -1.305 -3.932 1.00 51.34 H new ATOM 969 N ALA A 78 5.189 0.297 -7.442 1.00 64.45 N ATOM 970 CA ALA A 78 3.874 0.811 -7.690 1.00 43.22 C ATOM 971 C ALA A 78 3.152 0.985 -6.378 1.00 33.12 C ATOM 972 O ALA A 78 3.105 0.061 -5.568 1.00 75.23 O ATOM 973 CB ALA A 78 3.115 -0.144 -8.593 1.00 73.55 C ATOM 0 H ALA A 78 5.234 -0.395 -6.694 1.00 64.45 H new ATOM 0 HA ALA A 78 3.942 1.779 -8.187 1.00 43.22 H new ATOM 0 HB1 ALA A 78 2.116 0.249 -8.780 1.00 73.55 H new ATOM 0 HB2 ALA A 78 3.646 -0.250 -9.539 1.00 73.55 H new ATOM 0 HB3 ALA A 78 3.037 -1.118 -8.109 1.00 73.55 H new ATOM 979 N PHE A 79 2.627 2.168 -6.153 1.00 71.43 N ATOM 980 CA PHE A 79 1.903 2.482 -4.934 1.00 11.44 C ATOM 981 C PHE A 79 0.737 3.383 -5.253 1.00 24.45 C ATOM 982 O PHE A 79 0.623 3.887 -6.374 1.00 52.40 O ATOM 983 CB PHE A 79 2.813 3.186 -3.916 1.00 72.32 C ATOM 984 CG PHE A 79 4.002 2.374 -3.492 1.00 61.01 C ATOM 985 CD1 PHE A 79 3.881 1.369 -2.542 1.00 61.25 C ATOM 986 CD2 PHE A 79 5.239 2.602 -4.062 1.00 74.31 C ATOM 987 CE1 PHE A 79 4.978 0.616 -2.170 1.00 75.24 C ATOM 988 CE2 PHE A 79 6.333 1.855 -3.696 1.00 60.30 C ATOM 989 CZ PHE A 79 6.206 0.863 -2.752 1.00 60.54 C ATOM 0 H PHE A 79 2.688 2.945 -6.811 1.00 71.43 H new ATOM 0 HA PHE A 79 1.549 1.546 -4.501 1.00 11.44 H new ATOM 0 HB2 PHE A 79 3.162 4.125 -4.346 1.00 72.32 H new ATOM 0 HB3 PHE A 79 2.225 3.438 -3.033 1.00 72.32 H new ATOM 0 HD1 PHE A 79 2.920 1.174 -2.089 1.00 61.25 H new ATOM 0 HD2 PHE A 79 5.348 3.378 -4.805 1.00 74.31 H new ATOM 0 HE1 PHE A 79 4.876 -0.162 -1.428 1.00 75.24 H new ATOM 0 HE2 PHE A 79 7.294 2.047 -4.150 1.00 60.30 H new ATOM 0 HZ PHE A 79 7.067 0.277 -2.466 1.00 60.54 H new ATOM 999 N HIS A 80 -0.132 3.596 -4.291 1.00 61.22 N ATOM 1000 CA HIS A 80 -1.170 4.562 -4.467 1.00 72.43 C ATOM 1001 C HIS A 80 -0.535 5.910 -4.426 1.00 55.41 C ATOM 1002 O HIS A 80 0.323 6.146 -3.583 1.00 71.34 O ATOM 1003 CB HIS A 80 -2.197 4.496 -3.342 1.00 32.45 C ATOM 1004 CG HIS A 80 -3.309 3.511 -3.507 1.00 75.22 C ATOM 1005 ND1 HIS A 80 -3.865 2.835 -2.439 1.00 32.32 N ATOM 1006 CD2 HIS A 80 -4.053 3.182 -4.586 1.00 65.44 C ATOM 1007 CE1 HIS A 80 -4.917 2.146 -2.873 1.00 2.11 C ATOM 1008 NE2 HIS A 80 -5.046 2.343 -4.162 1.00 64.41 N ATOM 0 H HIS A 80 -0.134 3.115 -3.392 1.00 61.22 H new ATOM 0 HA HIS A 80 -1.679 4.366 -5.411 1.00 72.43 H new ATOM 0 HB2 HIS A 80 -1.672 4.265 -2.415 1.00 32.45 H new ATOM 0 HB3 HIS A 80 -2.635 5.487 -3.222 1.00 32.45 H new ATOM 0 HD1 HIS A 80 -3.526 2.860 -1.477 1.00 32.32 H new ATOM 0 HD2 HIS A 80 -3.893 3.520 -5.599 1.00 65.44 H new ATOM 0 HE1 HIS A 80 -5.559 1.527 -2.264 1.00 2.11 H new ATOM 0 HE2 HIS A 80 -5.770 1.936 -4.754 1.00 64.41 H new ATOM 1016 N PHE A 81 -0.946 6.793 -5.307 1.00 1.11 N ATOM 1017 CA PHE A 81 -0.426 8.142 -5.299 1.00 72.31 C ATOM 1018 C PHE A 81 -0.735 8.789 -3.971 1.00 53.41 C ATOM 1019 O PHE A 81 0.107 9.441 -3.391 1.00 11.12 O ATOM 1020 CB PHE A 81 -0.946 8.972 -6.484 1.00 4.44 C ATOM 1021 CG PHE A 81 -0.486 10.408 -6.479 1.00 30.12 C ATOM 1022 CD1 PHE A 81 0.823 10.732 -6.797 1.00 41.20 C ATOM 1023 CD2 PHE A 81 -1.367 11.431 -6.157 1.00 1.45 C ATOM 1024 CE1 PHE A 81 1.248 12.048 -6.795 1.00 75.40 C ATOM 1025 CE2 PHE A 81 -0.948 12.749 -6.154 1.00 25.35 C ATOM 1026 CZ PHE A 81 0.361 13.057 -6.473 1.00 14.02 C ATOM 0 H PHE A 81 -1.635 6.604 -6.035 1.00 1.11 H new ATOM 0 HA PHE A 81 0.656 8.099 -5.423 1.00 72.31 H new ATOM 0 HB2 PHE A 81 -0.623 8.502 -7.413 1.00 4.44 H new ATOM 0 HB3 PHE A 81 -2.036 8.951 -6.478 1.00 4.44 H new ATOM 0 HD1 PHE A 81 1.520 9.947 -7.050 1.00 41.20 H new ATOM 0 HD2 PHE A 81 -2.391 11.195 -5.906 1.00 1.45 H new ATOM 0 HE1 PHE A 81 2.271 12.286 -7.045 1.00 75.40 H new ATOM 0 HE2 PHE A 81 -1.643 13.537 -5.903 1.00 25.35 H new ATOM 0 HZ PHE A 81 0.690 14.086 -6.471 1.00 14.02 H new ATOM 1036 N HIS A 82 -1.936 8.558 -3.487 1.00 31.32 N ATOM 1037 CA HIS A 82 -2.388 9.112 -2.218 1.00 22.30 C ATOM 1038 C HIS A 82 -1.460 8.646 -1.085 1.00 51.24 C ATOM 1039 O HIS A 82 -0.993 9.447 -0.277 1.00 61.45 O ATOM 1040 CB HIS A 82 -3.794 8.574 -1.952 1.00 60.34 C ATOM 1041 CG HIS A 82 -4.564 9.236 -0.857 1.00 12.31 C ATOM 1042 ND1 HIS A 82 -5.939 9.204 -0.821 1.00 21.31 N ATOM 1043 CD2 HIS A 82 -4.173 9.951 0.233 1.00 30.00 C ATOM 1044 CE1 HIS A 82 -6.361 9.879 0.244 1.00 2.43 C ATOM 1045 NE2 HIS A 82 -5.315 10.336 0.893 1.00 22.11 N ATOM 0 H HIS A 82 -2.632 7.980 -3.959 1.00 31.32 H new ATOM 0 HA HIS A 82 -2.382 10.201 -2.260 1.00 22.30 H new ATOM 0 HB2 HIS A 82 -4.371 8.657 -2.873 1.00 60.34 H new ATOM 0 HB3 HIS A 82 -3.715 7.512 -1.720 1.00 60.34 H new ATOM 0 HD1 HIS A 82 -6.538 8.737 -1.502 1.00 21.31 H new ATOM 0 HD2 HIS A 82 -3.157 10.174 0.524 1.00 30.00 H new ATOM 0 HE1 HIS A 82 -7.392 10.027 0.528 1.00 2.43 H new ATOM 1053 N CYS A 83 -1.197 7.353 -1.051 1.00 54.45 N ATOM 1054 CA CYS A 83 -0.410 6.760 -0.003 1.00 22.11 C ATOM 1055 C CYS A 83 1.060 7.116 -0.147 1.00 0.32 C ATOM 1056 O CYS A 83 1.724 7.427 0.837 1.00 42.00 O ATOM 1057 CB CYS A 83 -0.612 5.262 -0.014 1.00 62.41 C ATOM 1058 SG CYS A 83 -2.364 4.789 0.064 1.00 71.22 S ATOM 0 H CYS A 83 -1.526 6.690 -1.753 1.00 54.45 H new ATOM 0 HA CYS A 83 -0.741 7.158 0.956 1.00 22.11 H new ATOM 0 HB2 CYS A 83 -0.168 4.846 -0.919 1.00 62.41 H new ATOM 0 HB3 CYS A 83 -0.083 4.822 0.832 1.00 62.41 H new ATOM 0 HG CYS A 83 -2.459 3.511 0.281 1.00 71.22 H new ATOM 1063 N ILE A 84 1.573 7.079 -1.376 1.00 0.21 N ATOM 1064 CA ILE A 84 2.967 7.431 -1.608 1.00 73.30 C ATOM 1065 C ILE A 84 3.209 8.912 -1.295 1.00 41.04 C ATOM 1066 O ILE A 84 4.282 9.283 -0.858 1.00 22.45 O ATOM 1067 CB ILE A 84 3.468 7.058 -3.038 1.00 2.43 C ATOM 1068 CG1 ILE A 84 4.987 7.159 -3.127 1.00 1.11 C ATOM 1069 CG2 ILE A 84 2.847 7.940 -4.086 1.00 3.00 C ATOM 1070 CD1 ILE A 84 5.735 6.132 -2.303 1.00 23.22 C ATOM 0 H ILE A 84 1.052 6.813 -2.212 1.00 0.21 H new ATOM 0 HA ILE A 84 3.561 6.828 -0.921 1.00 73.30 H new ATOM 0 HB ILE A 84 3.165 6.028 -3.224 1.00 2.43 H new ATOM 0 HG12 ILE A 84 5.285 7.055 -4.170 1.00 1.11 H new ATOM 0 HG13 ILE A 84 5.291 8.155 -2.806 1.00 1.11 H new ATOM 0 HG21 ILE A 84 3.218 7.653 -5.070 1.00 3.00 H new ATOM 0 HG22 ILE A 84 1.763 7.828 -4.060 1.00 3.00 H new ATOM 0 HG23 ILE A 84 3.109 8.979 -3.889 1.00 3.00 H new ATOM 0 HD11 ILE A 84 6.808 6.278 -2.426 1.00 23.22 H new ATOM 0 HD12 ILE A 84 5.471 6.247 -1.252 1.00 23.22 H new ATOM 0 HD13 ILE A 84 5.465 5.130 -2.637 1.00 23.22 H new ATOM 1082 N SER A 85 2.188 9.748 -1.501 1.00 54.31 N ATOM 1083 CA SER A 85 2.270 11.172 -1.142 1.00 21.43 C ATOM 1084 C SER A 85 2.514 11.301 0.337 1.00 64.33 C ATOM 1085 O SER A 85 3.366 12.076 0.778 1.00 75.03 O ATOM 1086 CB SER A 85 0.956 11.873 -1.425 1.00 54.22 C ATOM 1087 OG SER A 85 0.630 11.861 -2.813 1.00 61.43 O ATOM 0 H SER A 85 1.298 9.468 -1.912 1.00 54.31 H new ATOM 0 HA SER A 85 3.075 11.617 -1.727 1.00 21.43 H new ATOM 0 HB2 SER A 85 0.158 11.389 -0.862 1.00 54.22 H new ATOM 0 HB3 SER A 85 1.013 12.904 -1.075 1.00 54.22 H new ATOM 0 HG SER A 85 0.717 10.949 -3.162 1.00 61.43 H new ATOM 1093 N ARG A 86 1.753 10.522 1.095 1.00 31.45 N ATOM 1094 CA ARG A 86 1.858 10.489 2.498 1.00 75.14 C ATOM 1095 C ARG A 86 3.245 9.991 2.895 1.00 10.43 C ATOM 1096 O ARG A 86 3.905 10.555 3.771 1.00 20.11 O ATOM 1097 CB ARG A 86 0.814 9.528 3.039 1.00 43.33 C ATOM 1098 CG ARG A 86 0.823 9.545 4.504 1.00 40.04 C ATOM 1099 CD ARG A 86 -0.117 8.526 5.148 1.00 53.14 C ATOM 1100 NE ARG A 86 0.339 7.137 4.954 1.00 1.04 N ATOM 1101 CZ ARG A 86 -0.311 6.048 5.405 1.00 54.40 C ATOM 1102 NH1 ARG A 86 -1.427 6.180 6.106 1.00 42.43 N ATOM 1103 NH2 ARG A 86 0.182 4.840 5.181 1.00 64.41 N ATOM 0 H ARG A 86 1.042 9.895 0.719 1.00 31.45 H new ATOM 0 HA ARG A 86 1.701 11.488 2.904 1.00 75.14 H new ATOM 0 HB2 ARG A 86 -0.173 9.807 2.671 1.00 43.33 H new ATOM 0 HB3 ARG A 86 1.016 8.519 2.678 1.00 43.33 H new ATOM 0 HG2 ARG A 86 1.839 9.357 4.852 1.00 40.04 H new ATOM 0 HG3 ARG A 86 0.549 10.543 4.846 1.00 40.04 H new ATOM 0 HD2 ARG A 86 -0.197 8.733 6.215 1.00 53.14 H new ATOM 0 HD3 ARG A 86 -1.115 8.640 4.726 1.00 53.14 H new ATOM 0 HE ARG A 86 1.209 6.991 4.442 1.00 1.04 H new ATOM 0 HH11 ARG A 86 -1.797 7.109 6.306 1.00 42.43 H new ATOM 0 HH12 ARG A 86 -1.917 5.352 6.446 1.00 42.43 H new ATOM 0 HH21 ARG A 86 1.056 4.733 4.666 1.00 64.41 H new ATOM 0 HH22 ARG A 86 -0.312 4.016 5.524 1.00 64.41 H new ATOM 1117 N TRP A 87 3.684 8.946 2.209 1.00 2.02 N ATOM 1118 CA TRP A 87 4.955 8.327 2.476 1.00 45.01 C ATOM 1119 C TRP A 87 6.088 9.297 2.237 1.00 20.34 C ATOM 1120 O TRP A 87 6.931 9.474 3.076 1.00 43.54 O ATOM 1121 CB TRP A 87 5.124 7.105 1.581 1.00 12.12 C ATOM 1122 CG TRP A 87 6.458 6.495 1.707 1.00 13.05 C ATOM 1123 CD1 TRP A 87 7.471 6.551 0.798 1.00 45.30 C ATOM 1124 CD2 TRP A 87 6.943 5.754 2.821 1.00 31.41 C ATOM 1125 NE1 TRP A 87 8.549 5.884 1.293 1.00 14.22 N ATOM 1126 CE2 TRP A 87 8.255 5.384 2.529 1.00 52.22 C ATOM 1127 CE3 TRP A 87 6.386 5.370 4.036 1.00 14.34 C ATOM 1128 CZ2 TRP A 87 9.034 4.645 3.416 1.00 11.02 C ATOM 1129 CZ3 TRP A 87 7.152 4.636 4.917 1.00 62.33 C ATOM 1130 CH2 TRP A 87 8.466 4.280 4.603 1.00 40.13 C ATOM 0 H TRP A 87 3.160 8.509 1.451 1.00 2.02 H new ATOM 0 HA TRP A 87 4.980 8.023 3.522 1.00 45.01 H new ATOM 0 HB2 TRP A 87 4.364 6.365 1.834 1.00 12.12 H new ATOM 0 HB3 TRP A 87 4.956 7.393 0.543 1.00 12.12 H new ATOM 0 HD1 TRP A 87 7.426 7.045 -0.161 1.00 45.30 H new ATOM 0 HE1 TRP A 87 9.442 5.774 0.813 1.00 14.22 H new ATOM 0 HE3 TRP A 87 5.371 5.642 4.285 1.00 14.34 H new ATOM 0 HZ2 TRP A 87 10.050 4.371 3.174 1.00 11.02 H new ATOM 0 HZ3 TRP A 87 6.730 4.332 5.863 1.00 62.33 H new ATOM 0 HH2 TRP A 87 9.043 3.705 5.312 1.00 40.13 H new ATOM 1141 N LEU A 88 6.057 9.934 1.099 1.00 2.31 N ATOM 1142 CA LEU A 88 7.083 10.873 0.667 1.00 34.20 C ATOM 1143 C LEU A 88 7.096 12.119 1.512 1.00 2.55 C ATOM 1144 O LEU A 88 8.127 12.778 1.673 1.00 1.05 O ATOM 1145 CB LEU A 88 6.895 11.186 -0.791 1.00 35.35 C ATOM 1146 CG LEU A 88 7.151 10.003 -1.702 1.00 2.35 C ATOM 1147 CD1 LEU A 88 6.686 10.311 -3.089 1.00 31.41 C ATOM 1148 CD2 LEU A 88 8.634 9.623 -1.686 1.00 34.10 C ATOM 0 H LEU A 88 5.303 9.819 0.422 1.00 2.31 H new ATOM 0 HA LEU A 88 8.060 10.408 0.800 1.00 34.20 H new ATOM 0 HB2 LEU A 88 5.877 11.543 -0.949 1.00 35.35 H new ATOM 0 HB3 LEU A 88 7.565 12.000 -1.069 1.00 35.35 H new ATOM 0 HG LEU A 88 6.585 9.147 -1.336 1.00 2.35 H new ATOM 0 HD11 LEU A 88 6.875 9.454 -3.735 1.00 31.41 H new ATOM 0 HD12 LEU A 88 5.618 10.526 -3.075 1.00 31.41 H new ATOM 0 HD13 LEU A 88 7.226 11.178 -3.470 1.00 31.41 H new ATOM 0 HD21 LEU A 88 8.799 8.771 -2.346 1.00 34.10 H new ATOM 0 HD22 LEU A 88 9.230 10.469 -2.029 1.00 34.10 H new ATOM 0 HD23 LEU A 88 8.931 9.358 -0.671 1.00 34.10 H new ATOM 1160 N LYS A 89 5.947 12.438 2.037 1.00 62.52 N ATOM 1161 CA LYS A 89 5.782 13.537 2.939 1.00 1.34 C ATOM 1162 C LYS A 89 6.646 13.276 4.175 1.00 64.34 C ATOM 1163 O LYS A 89 7.231 14.196 4.749 1.00 31.10 O ATOM 1164 CB LYS A 89 4.302 13.633 3.311 1.00 75.03 C ATOM 1165 CG LYS A 89 3.896 14.831 4.137 1.00 11.42 C ATOM 1166 CD LYS A 89 2.395 14.789 4.397 1.00 4.42 C ATOM 1167 CE LYS A 89 1.925 15.975 5.211 1.00 65.13 C ATOM 1168 NZ LYS A 89 2.127 17.255 4.488 1.00 63.41 N ATOM 0 H LYS A 89 5.084 11.930 1.845 1.00 62.52 H new ATOM 0 HA LYS A 89 6.092 14.479 2.486 1.00 1.34 H new ATOM 0 HB2 LYS A 89 3.718 13.638 2.391 1.00 75.03 H new ATOM 0 HB3 LYS A 89 4.028 12.731 3.858 1.00 75.03 H new ATOM 0 HG2 LYS A 89 4.439 14.834 5.082 1.00 11.42 H new ATOM 0 HG3 LYS A 89 4.159 15.751 3.615 1.00 11.42 H new ATOM 0 HD2 LYS A 89 1.863 14.769 3.446 1.00 4.42 H new ATOM 0 HD3 LYS A 89 2.144 13.867 4.922 1.00 4.42 H new ATOM 0 HE2 LYS A 89 0.868 15.856 5.450 1.00 65.13 H new ATOM 0 HE3 LYS A 89 2.465 16.003 6.157 1.00 65.13 H new ATOM 0 HZ1 LYS A 89 1.629 18.019 4.989 1.00 63.41 H new ATOM 0 HZ2 LYS A 89 3.143 17.473 4.446 1.00 63.41 H new ATOM 0 HZ3 LYS A 89 1.750 17.171 3.522 1.00 63.41 H new ATOM 1182 N THR A 90 6.717 12.003 4.569 1.00 22.15 N ATOM 1183 CA THR A 90 7.512 11.597 5.715 1.00 50.13 C ATOM 1184 C THR A 90 8.902 11.001 5.325 1.00 51.40 C ATOM 1185 O THR A 90 9.825 10.999 6.139 1.00 63.14 O ATOM 1186 CB THR A 90 6.728 10.561 6.555 1.00 74.30 C ATOM 1187 OG1 THR A 90 6.267 9.491 5.707 1.00 55.13 O ATOM 1188 CG2 THR A 90 5.517 11.216 7.195 1.00 43.42 C ATOM 0 H THR A 90 6.229 11.237 4.105 1.00 22.15 H new ATOM 0 HA THR A 90 7.704 12.500 6.295 1.00 50.13 H new ATOM 0 HB THR A 90 7.392 10.171 7.327 1.00 74.30 H new ATOM 0 HG1 THR A 90 6.717 9.545 4.838 1.00 55.13 H new ATOM 0 HG21 THR A 90 4.973 10.478 7.784 1.00 43.42 H new ATOM 0 HG22 THR A 90 5.843 12.029 7.844 1.00 43.42 H new ATOM 0 HG23 THR A 90 4.864 11.613 6.417 1.00 43.42 H new ATOM 1196 N ARG A 91 9.039 10.508 4.089 1.00 21.43 N ATOM 1197 CA ARG A 91 10.235 9.773 3.651 1.00 21.21 C ATOM 1198 C ARG A 91 10.677 10.175 2.251 1.00 1.34 C ATOM 1199 O ARG A 91 9.877 10.610 1.445 1.00 45.31 O ATOM 1200 CB ARG A 91 9.972 8.270 3.672 1.00 21.34 C ATOM 1201 CG ARG A 91 9.654 7.717 5.042 1.00 65.04 C ATOM 1202 CD ARG A 91 10.861 7.810 5.957 1.00 61.20 C ATOM 1203 NE ARG A 91 10.535 7.429 7.329 1.00 50.23 N ATOM 1204 CZ ARG A 91 11.180 6.500 8.040 1.00 41.12 C ATOM 1205 NH1 ARG A 91 12.193 5.825 7.509 1.00 13.11 N ATOM 1206 NH2 ARG A 91 10.810 6.252 9.285 1.00 52.04 N ATOM 0 H ARG A 91 8.327 10.606 3.365 1.00 21.43 H new ATOM 0 HA ARG A 91 11.033 10.027 4.349 1.00 21.21 H new ATOM 0 HB2 ARG A 91 9.142 8.048 3.001 1.00 21.34 H new ATOM 0 HB3 ARG A 91 10.847 7.754 3.278 1.00 21.34 H new ATOM 0 HG2 ARG A 91 8.820 8.268 5.476 1.00 65.04 H new ATOM 0 HG3 ARG A 91 9.338 6.677 4.955 1.00 65.04 H new ATOM 0 HD2 ARG A 91 11.653 7.164 5.579 1.00 61.20 H new ATOM 0 HD3 ARG A 91 11.248 8.829 5.945 1.00 61.20 H new ATOM 0 HE ARG A 91 9.755 7.909 7.779 1.00 50.23 H new ATOM 0 HH11 ARG A 91 12.485 6.014 6.550 1.00 13.11 H new ATOM 0 HH12 ARG A 91 12.679 5.118 8.060 1.00 13.11 H new ATOM 0 HH21 ARG A 91 10.035 6.769 9.699 1.00 52.04 H new ATOM 0 HH22 ARG A 91 11.300 5.543 9.831 1.00 52.04 H new ATOM 1220 N GLN A 92 11.957 10.024 1.975 1.00 44.42 N ATOM 1221 CA GLN A 92 12.517 10.376 0.679 1.00 55.54 C ATOM 1222 C GLN A 92 12.799 9.156 -0.201 1.00 43.51 C ATOM 1223 O GLN A 92 13.190 9.294 -1.360 1.00 32.21 O ATOM 1224 CB GLN A 92 13.797 11.176 0.867 1.00 43.42 C ATOM 1225 CG GLN A 92 13.578 12.536 1.511 1.00 61.33 C ATOM 1226 CD GLN A 92 14.858 13.318 1.699 1.00 13.41 C ATOM 1227 OE1 GLN A 92 15.935 12.746 1.868 1.00 44.53 O ATOM 1228 NE2 GLN A 92 14.752 14.629 1.685 1.00 73.15 N ATOM 0 H GLN A 92 12.639 9.655 2.638 1.00 44.42 H new ATOM 0 HA GLN A 92 11.767 10.977 0.165 1.00 55.54 H new ATOM 0 HB2 GLN A 92 14.488 10.600 1.482 1.00 43.42 H new ATOM 0 HB3 GLN A 92 14.274 11.316 -0.103 1.00 43.42 H new ATOM 0 HG2 GLN A 92 12.892 13.117 0.894 1.00 61.33 H new ATOM 0 HG3 GLN A 92 13.098 12.399 2.480 1.00 61.33 H new ATOM 0 HE21 GLN A 92 13.841 15.066 1.542 1.00 73.15 H new ATOM 0 HE22 GLN A 92 15.581 15.209 1.817 1.00 73.15 H new ATOM 1237 N VAL A 93 12.590 7.980 0.335 1.00 53.44 N ATOM 1238 CA VAL A 93 12.995 6.744 -0.339 1.00 23.32 C ATOM 1239 C VAL A 93 11.850 5.749 -0.439 1.00 3.11 C ATOM 1240 O VAL A 93 10.889 5.863 0.288 1.00 62.13 O ATOM 1241 CB VAL A 93 14.162 6.070 0.420 1.00 10.22 C ATOM 1242 CG1 VAL A 93 15.428 6.897 0.306 1.00 35.13 C ATOM 1243 CG2 VAL A 93 13.792 5.905 1.884 1.00 11.44 C ATOM 0 H VAL A 93 12.141 7.839 1.240 1.00 53.44 H new ATOM 0 HA VAL A 93 13.308 7.024 -1.345 1.00 23.32 H new ATOM 0 HB VAL A 93 14.345 5.092 -0.026 1.00 10.22 H new ATOM 0 HG11 VAL A 93 16.235 6.403 0.847 1.00 35.13 H new ATOM 0 HG12 VAL A 93 15.704 6.997 -0.744 1.00 35.13 H new ATOM 0 HG13 VAL A 93 15.257 7.885 0.732 1.00 35.13 H new ATOM 0 HG21 VAL A 93 14.616 5.430 2.416 1.00 11.44 H new ATOM 0 HG22 VAL A 93 13.593 6.883 2.322 1.00 11.44 H new ATOM 0 HG23 VAL A 93 12.901 5.283 1.966 1.00 11.44 H new ATOM 1253 N CYS A 94 11.969 4.779 -1.364 1.00 70.41 N ATOM 1254 CA CYS A 94 11.011 3.681 -1.483 1.00 31.45 C ATOM 1255 C CYS A 94 10.879 2.954 -0.152 1.00 41.25 C ATOM 1256 O CYS A 94 11.881 2.618 0.472 1.00 50.20 O ATOM 1257 CB CYS A 94 11.470 2.631 -2.511 1.00 54.44 C ATOM 1258 SG CYS A 94 11.398 3.066 -4.280 1.00 71.52 S ATOM 0 H CYS A 94 12.729 4.740 -2.043 1.00 70.41 H new ATOM 0 HA CYS A 94 10.067 4.126 -1.797 1.00 31.45 H new ATOM 0 HB2 CYS A 94 12.500 2.363 -2.276 1.00 54.44 H new ATOM 0 HB3 CYS A 94 10.866 1.735 -2.364 1.00 54.44 H new ATOM 0 HG CYS A 94 12.398 2.517 -4.903 1.00 71.52 H new ATOM 1263 N PRO A 95 9.656 2.666 0.276 1.00 34.00 N ATOM 1264 CA PRO A 95 9.414 1.927 1.518 1.00 50.51 C ATOM 1265 C PRO A 95 9.925 0.495 1.435 1.00 1.03 C ATOM 1266 O PRO A 95 10.227 -0.126 2.442 1.00 22.23 O ATOM 1267 CB PRO A 95 7.883 1.947 1.654 1.00 30.25 C ATOM 1268 CG PRO A 95 7.379 2.170 0.273 1.00 70.43 C ATOM 1269 CD PRO A 95 8.404 3.031 -0.410 1.00 44.42 C ATOM 0 HA PRO A 95 9.932 2.369 2.369 1.00 50.51 H new ATOM 0 HB2 PRO A 95 7.510 1.008 2.064 1.00 30.25 H new ATOM 0 HB3 PRO A 95 7.556 2.740 2.327 1.00 30.25 H new ATOM 0 HG2 PRO A 95 7.252 1.224 -0.253 1.00 70.43 H new ATOM 0 HG3 PRO A 95 6.406 2.660 0.288 1.00 70.43 H new ATOM 0 HD2 PRO A 95 8.455 2.826 -1.479 1.00 44.42 H new ATOM 0 HD3 PRO A 95 8.178 4.092 -0.300 1.00 44.42 H new ATOM 1277 N LEU A 96 10.029 -0.013 0.217 1.00 12.12 N ATOM 1278 CA LEU A 96 10.401 -1.400 0.005 1.00 74.25 C ATOM 1279 C LEU A 96 11.832 -1.490 -0.489 1.00 70.10 C ATOM 1280 O LEU A 96 12.535 -2.461 -0.227 1.00 55.44 O ATOM 1281 CB LEU A 96 9.487 -2.019 -1.057 1.00 3.23 C ATOM 1282 CG LEU A 96 7.988 -1.802 -0.872 1.00 55.23 C ATOM 1283 CD1 LEU A 96 7.202 -2.476 -1.990 1.00 33.53 C ATOM 1284 CD2 LEU A 96 7.516 -2.259 0.500 1.00 13.45 C ATOM 0 H LEU A 96 9.861 0.516 -0.639 1.00 12.12 H new ATOM 0 HA LEU A 96 10.303 -1.933 0.951 1.00 74.25 H new ATOM 0 HB2 LEU A 96 9.773 -1.618 -2.029 1.00 3.23 H new ATOM 0 HB3 LEU A 96 9.676 -3.092 -1.087 1.00 3.23 H new ATOM 0 HG LEU A 96 7.799 -0.730 -0.929 1.00 55.23 H new ATOM 0 HD11 LEU A 96 6.136 -2.308 -1.838 1.00 33.53 H new ATOM 0 HD12 LEU A 96 7.502 -2.056 -2.950 1.00 33.53 H new ATOM 0 HD13 LEU A 96 7.405 -3.547 -1.983 1.00 33.53 H new ATOM 0 HD21 LEU A 96 6.443 -2.087 0.592 1.00 13.45 H new ATOM 0 HD22 LEU A 96 7.725 -3.322 0.621 1.00 13.45 H new ATOM 0 HD23 LEU A 96 8.041 -1.696 1.272 1.00 13.45 H new ATOM 1296 N ASP A 97 12.252 -0.475 -1.212 1.00 62.04 N ATOM 1297 CA ASP A 97 13.545 -0.504 -1.891 1.00 74.45 C ATOM 1298 C ASP A 97 14.597 0.210 -1.069 1.00 33.25 C ATOM 1299 O ASP A 97 15.777 -0.124 -1.129 1.00 42.30 O ATOM 1300 CB ASP A 97 13.420 0.197 -3.229 1.00 45.14 C ATOM 1301 CG ASP A 97 13.970 -0.580 -4.393 1.00 72.25 C ATOM 1302 OD1 ASP A 97 15.107 -1.092 -4.316 1.00 21.14 O ATOM 1303 OD2 ASP A 97 13.244 -0.666 -5.407 1.00 70.22 O ATOM 0 H ASP A 97 11.722 0.385 -1.350 1.00 62.04 H new ATOM 0 HA ASP A 97 13.842 -1.544 -2.027 1.00 74.45 H new ATOM 0 HB2 ASP A 97 12.368 0.411 -3.416 1.00 45.14 H new ATOM 0 HB3 ASP A 97 13.935 1.156 -3.172 1.00 45.14 H new ATOM 1308 N ASN A 98 14.144 1.208 -0.303 1.00 35.04 N ATOM 1309 CA ASN A 98 15.025 2.122 0.443 1.00 30.41 C ATOM 1310 C ASN A 98 15.968 2.863 -0.497 1.00 11.25 C ATOM 1311 O ASN A 98 17.102 3.190 -0.142 1.00 72.21 O ATOM 1312 CB ASN A 98 15.815 1.397 1.536 1.00 11.31 C ATOM 1313 CG ASN A 98 14.947 0.930 2.686 1.00 50.22 C ATOM 1314 OD1 ASN A 98 14.625 1.702 3.579 1.00 4.53 O ATOM 1315 ND2 ASN A 98 14.576 -0.335 2.680 1.00 24.22 N ATOM 0 H ASN A 98 13.151 1.408 -0.180 1.00 35.04 H new ATOM 0 HA ASN A 98 14.381 2.851 0.935 1.00 30.41 H new ATOM 0 HB2 ASN A 98 16.323 0.537 1.099 1.00 11.31 H new ATOM 0 HB3 ASN A 98 16.588 2.063 1.919 1.00 11.31 H new ATOM 0 HD21 ASN A 98 14.000 -0.701 3.438 1.00 24.22 H new ATOM 0 HD22 ASN A 98 14.865 -0.948 1.917 1.00 24.22 H new ATOM 1322 N ARG A 99 15.476 3.148 -1.689 1.00 42.13 N ATOM 1323 CA ARG A 99 16.221 3.895 -2.689 1.00 44.02 C ATOM 1324 C ARG A 99 15.469 5.192 -2.851 1.00 52.14 C ATOM 1325 O ARG A 99 14.274 5.221 -2.596 1.00 11.41 O ATOM 1326 CB ARG A 99 16.164 3.186 -4.041 1.00 74.13 C ATOM 1327 CG ARG A 99 16.459 1.706 -4.008 1.00 21.34 C ATOM 1328 CD ARG A 99 17.876 1.318 -3.658 1.00 61.45 C ATOM 1329 NE ARG A 99 17.931 -0.144 -3.474 1.00 34.35 N ATOM 1330 CZ ARG A 99 19.006 -0.868 -3.145 1.00 2.50 C ATOM 1331 NH1 ARG A 99 20.206 -0.316 -3.082 1.00 44.24 N ATOM 1332 NH2 ARG A 99 18.867 -2.166 -2.896 1.00 34.52 N ATOM 0 H ARG A 99 14.544 2.867 -1.993 1.00 42.13 H new ATOM 0 HA ARG A 99 17.262 4.012 -2.387 1.00 44.02 H new ATOM 0 HB2 ARG A 99 15.172 3.332 -4.467 1.00 74.13 H new ATOM 0 HB3 ARG A 99 16.874 3.666 -4.714 1.00 74.13 H new ATOM 0 HG2 ARG A 99 15.788 1.238 -3.288 1.00 21.34 H new ATOM 0 HG3 ARG A 99 16.220 1.287 -4.985 1.00 21.34 H new ATOM 0 HD2 ARG A 99 18.559 1.626 -4.450 1.00 61.45 H new ATOM 0 HD3 ARG A 99 18.194 1.826 -2.748 1.00 61.45 H new ATOM 0 HE ARG A 99 17.059 -0.656 -3.612 1.00 34.35 H new ATOM 0 HH11 ARG A 99 20.322 0.677 -3.286 1.00 44.24 H new ATOM 0 HH12 ARG A 99 21.015 -0.883 -2.829 1.00 44.24 H new ATOM 0 HH21 ARG A 99 17.947 -2.601 -2.957 1.00 34.52 H new ATOM 0 HH22 ARG A 99 19.681 -2.727 -2.644 1.00 34.52 H new ATOM 1346 N GLU A 100 16.137 6.241 -3.263 1.00 51.15 N ATOM 1347 CA GLU A 100 15.478 7.545 -3.440 1.00 32.21 C ATOM 1348 C GLU A 100 14.314 7.382 -4.437 1.00 24.33 C ATOM 1349 O GLU A 100 14.529 6.982 -5.588 1.00 52.10 O ATOM 1350 CB GLU A 100 16.513 8.570 -3.943 1.00 23.43 C ATOM 1351 CG GLU A 100 16.238 10.038 -3.596 1.00 70.34 C ATOM 1352 CD GLU A 100 15.087 10.663 -4.363 1.00 0.12 C ATOM 1353 OE1 GLU A 100 15.077 10.570 -5.611 1.00 53.42 O ATOM 1354 OE2 GLU A 100 14.212 11.297 -3.730 1.00 73.04 O ATOM 0 H GLU A 100 17.132 6.235 -3.485 1.00 51.15 H new ATOM 0 HA GLU A 100 15.074 7.907 -2.494 1.00 32.21 H new ATOM 0 HB2 GLU A 100 17.488 8.299 -3.537 1.00 23.43 H new ATOM 0 HB3 GLU A 100 16.583 8.482 -5.027 1.00 23.43 H new ATOM 0 HG2 GLU A 100 16.029 10.113 -2.529 1.00 70.34 H new ATOM 0 HG3 GLU A 100 17.141 10.618 -3.785 1.00 70.34 H new ATOM 1361 N TRP A 101 13.093 7.684 -3.987 1.00 21.35 N ATOM 1362 CA TRP A 101 11.900 7.402 -4.777 1.00 64.20 C ATOM 1363 C TRP A 101 11.742 8.374 -5.944 1.00 25.11 C ATOM 1364 O TRP A 101 11.781 9.590 -5.764 1.00 43.01 O ATOM 1365 CB TRP A 101 10.636 7.434 -3.882 1.00 42.20 C ATOM 1366 CG TRP A 101 9.356 7.562 -4.657 1.00 31.05 C ATOM 1367 CD1 TRP A 101 8.739 8.720 -5.014 1.00 70.51 C ATOM 1368 CD2 TRP A 101 8.545 6.510 -5.165 1.00 41.32 C ATOM 1369 NE1 TRP A 101 7.601 8.456 -5.718 1.00 62.51 N ATOM 1370 CE2 TRP A 101 7.455 7.109 -5.826 1.00 72.10 C ATOM 1371 CE3 TRP A 101 8.633 5.129 -5.131 1.00 62.32 C ATOM 1372 CZ2 TRP A 101 6.459 6.368 -6.445 1.00 44.12 C ATOM 1373 CZ3 TRP A 101 7.643 4.391 -5.745 1.00 51.24 C ATOM 1374 CH2 TRP A 101 6.570 5.016 -6.395 1.00 2.41 C ATOM 0 H TRP A 101 12.909 8.121 -3.084 1.00 21.35 H new ATOM 0 HA TRP A 101 12.019 6.402 -5.195 1.00 64.20 H new ATOM 0 HB2 TRP A 101 10.600 6.523 -3.285 1.00 42.20 H new ATOM 0 HB3 TRP A 101 10.715 8.269 -3.186 1.00 42.20 H new ATOM 0 HD1 TRP A 101 9.099 9.709 -4.774 1.00 70.51 H new ATOM 0 HE1 TRP A 101 6.964 9.155 -6.101 1.00 62.51 H new ATOM 0 HE3 TRP A 101 9.458 4.640 -4.635 1.00 62.32 H new ATOM 0 HZ2 TRP A 101 5.630 6.847 -6.946 1.00 44.12 H new ATOM 0 HZ3 TRP A 101 7.695 3.312 -5.725 1.00 51.24 H new ATOM 0 HH2 TRP A 101 5.813 4.407 -6.867 1.00 2.41 H new ATOM 1385 N GLU A 102 11.552 7.840 -7.127 1.00 1.21 N ATOM 1386 CA GLU A 102 11.277 8.655 -8.291 1.00 54.12 C ATOM 1387 C GLU A 102 9.933 8.268 -8.890 1.00 24.24 C ATOM 1388 O GLU A 102 9.654 7.077 -9.086 1.00 1.34 O ATOM 1389 CB GLU A 102 12.372 8.481 -9.339 1.00 21.41 C ATOM 1390 CG GLU A 102 13.730 8.987 -8.901 1.00 2.43 C ATOM 1391 CD GLU A 102 14.774 8.807 -9.964 1.00 21.22 C ATOM 1392 OE1 GLU A 102 15.386 7.723 -10.031 1.00 14.55 O ATOM 1393 OE2 GLU A 102 14.998 9.749 -10.751 1.00 23.34 O ATOM 0 H GLU A 102 11.583 6.837 -7.312 1.00 1.21 H new ATOM 0 HA GLU A 102 11.250 9.700 -7.981 1.00 54.12 H new ATOM 0 HB2 GLU A 102 12.454 7.424 -9.592 1.00 21.41 H new ATOM 0 HB3 GLU A 102 12.077 9.004 -10.248 1.00 21.41 H new ATOM 0 HG2 GLU A 102 13.656 10.043 -8.643 1.00 2.43 H new ATOM 0 HG3 GLU A 102 14.038 8.459 -7.999 1.00 2.43 H new ATOM 1400 N PHE A 103 9.098 9.257 -9.180 1.00 51.42 N ATOM 1401 CA PHE A 103 7.837 8.994 -9.853 1.00 64.52 C ATOM 1402 C PHE A 103 8.076 8.690 -11.311 1.00 34.51 C ATOM 1403 O PHE A 103 8.839 9.384 -11.978 1.00 4.30 O ATOM 1404 CB PHE A 103 6.872 10.179 -9.753 1.00 2.43 C ATOM 1405 CG PHE A 103 6.218 10.372 -8.425 1.00 54.45 C ATOM 1406 CD1 PHE A 103 5.163 9.569 -8.054 1.00 63.52 C ATOM 1407 CD2 PHE A 103 6.640 11.357 -7.563 1.00 34.34 C ATOM 1408 CE1 PHE A 103 4.534 9.739 -6.842 1.00 54.42 C ATOM 1409 CE2 PHE A 103 6.014 11.544 -6.346 1.00 32.54 C ATOM 1410 CZ PHE A 103 4.956 10.731 -5.985 1.00 75.34 C ATOM 0 H PHE A 103 9.270 10.238 -8.962 1.00 51.42 H new ATOM 0 HA PHE A 103 7.386 8.136 -9.354 1.00 64.52 H new ATOM 0 HB2 PHE A 103 7.416 11.089 -10.005 1.00 2.43 H new ATOM 0 HB3 PHE A 103 6.094 10.054 -10.506 1.00 2.43 H new ATOM 0 HD1 PHE A 103 4.824 8.793 -8.725 1.00 63.52 H new ATOM 0 HD2 PHE A 103 7.469 11.991 -7.840 1.00 34.34 H new ATOM 0 HE1 PHE A 103 3.712 9.096 -6.564 1.00 54.42 H new ATOM 0 HE2 PHE A 103 6.350 12.323 -5.678 1.00 32.54 H new ATOM 0 HZ PHE A 103 4.462 10.873 -5.035 1.00 75.34 H new ATOM 1420 N GLN A 104 7.439 7.653 -11.791 1.00 33.25 N ATOM 1421 CA GLN A 104 7.532 7.250 -13.174 1.00 40.22 C ATOM 1422 C GLN A 104 6.406 7.880 -13.978 1.00 43.44 C ATOM 1423 O GLN A 104 6.637 8.553 -14.985 1.00 22.10 O ATOM 1424 CB GLN A 104 7.470 5.720 -13.259 1.00 72.32 C ATOM 1425 CG GLN A 104 7.662 5.143 -14.642 1.00 33.24 C ATOM 1426 CD GLN A 104 7.658 3.627 -14.631 1.00 32.32 C ATOM 1427 OE1 GLN A 104 8.689 2.997 -14.401 1.00 61.13 O ATOM 1428 NE2 GLN A 104 6.508 3.033 -14.887 1.00 13.42 N ATOM 0 H GLN A 104 6.833 7.056 -11.227 1.00 33.25 H new ATOM 0 HA GLN A 104 8.479 7.591 -13.593 1.00 40.22 H new ATOM 0 HB2 GLN A 104 8.233 5.305 -12.601 1.00 72.32 H new ATOM 0 HB3 GLN A 104 6.504 5.390 -12.876 1.00 72.32 H new ATOM 0 HG2 GLN A 104 6.869 5.503 -15.298 1.00 33.24 H new ATOM 0 HG3 GLN A 104 8.605 5.500 -15.056 1.00 33.24 H new ATOM 0 HE21 GLN A 104 5.675 3.592 -15.073 1.00 13.42 H new ATOM 0 HE22 GLN A 104 6.452 2.015 -14.899 1.00 13.42 H new