USER MOD reduce.3.24.130724 H: found=0, std=0, add=433, rem=0, adj=15 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 163:sc= 0.791 USER MOD Set 1.2: A 77 HIS :FLIP no HE2:sc= -3.46! C(o=-4.2!,f=-2.8!) USER MOD Set 1.3: A 94 CYS SG : rot 172:sc= -0.134! USER MOD Set 2.1: A 42 CYS SG : rot 30:sc= 1.71 USER MOD Set 2.2: A 45 CYS SG : rot -65:sc= 0.74 USER MOD Set 2.3: A 53 CYS SG : rot 166:sc= 1.94 USER MOD Set 2.4: A 56 CYS SG : rot 149:sc= -0.624 USER MOD Set 2.5: A 68 CYS SG : rot -169:sc= 0.993 USER MOD Set 2.6: A 69 THR OG1 : rot 180:sc= 0.0661 USER MOD Set 2.7: A 80 HIS : +bothHN:sc= -0.581 K(o=3.6,f=-2.1!) USER MOD Set 2.8: A 82 HIS : no HD1:sc= 0.141 K(o=3.6,f=2.1) USER MOD Set 2.9: A 83 CYS SG : rot -170:sc= -0.795 USER MOD Single : A 41 ASN :FLIP amide:sc= -0.0174 F(o=-3.7!,f=-0.017) USER MOD Single : A 47 ASN : amide:sc= 0.851 K(o=0.85,f=-7.2!) USER MOD Single : A 48 HIS :FLIP no HD1:sc= -0.499 F(o=-1.7,f=-0.5) USER MOD Single : A 50 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 57 GLN : amide:sc= 0.669 K(o=0.67,f=-1) USER MOD Single : A 76 ASN : amide:sc= -0.137 K(o=-0.14,f=-0.98) USER MOD Single : A 85 SER OG : rot 101:sc= 1.24 USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 THR OG1 : rot -29:sc= 0.208 USER MOD Single : A 92 GLN : amide:sc= -0.16 X(o=-0.16,f=-0.57) USER MOD Single : A 98 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 104 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 436 N ASP A 40 1.532 -5.170 -6.724 1.00 31.41 N ATOM 437 CA ASP A 40 0.225 -4.768 -7.238 1.00 41.41 C ATOM 438 C ASP A 40 -0.664 -4.341 -6.079 1.00 22.55 C ATOM 439 O ASP A 40 -1.860 -4.116 -6.236 1.00 24.34 O ATOM 440 CB ASP A 40 -0.452 -5.903 -7.985 1.00 2.10 C ATOM 441 CG ASP A 40 0.333 -6.399 -9.171 1.00 62.15 C ATOM 442 OD1 ASP A 40 0.820 -5.566 -9.967 1.00 64.24 O ATOM 443 OD2 ASP A 40 0.470 -7.630 -9.325 1.00 1.31 O ATOM 0 HA ASP A 40 0.376 -3.940 -7.931 1.00 41.41 H new ATOM 0 HB2 ASP A 40 -0.617 -6.732 -7.297 1.00 2.10 H new ATOM 0 HB3 ASP A 40 -1.433 -5.570 -8.323 1.00 2.10 H new ATOM 448 N ASN A 41 -0.102 -4.316 -4.901 1.00 14.35 N ATOM 449 CA ASN A 41 -0.799 -3.842 -3.720 1.00 54.41 C ATOM 450 C ASN A 41 -0.054 -2.649 -3.159 1.00 51.12 C ATOM 451 O ASN A 41 1.177 -2.667 -3.063 1.00 1.33 O ATOM 452 CB ASN A 41 -0.871 -4.930 -2.623 1.00 50.22 C ATOM 453 CG ASN A 41 -1.784 -6.118 -2.924 1.00 52.54 C ATOM 454 OD1 ASN A 41 -1.929 -6.464 -4.179 1.00 54.11 O flip ATOM 455 ND2 ASN A 41 -2.351 -6.720 -2.014 1.00 41.41 N flip ATOM 0 H ASN A 41 0.855 -4.623 -4.725 1.00 14.35 H new ATOM 0 HA ASN A 41 -1.815 -3.576 -4.012 1.00 54.41 H new ATOM 0 HB2 ASN A 41 0.136 -5.306 -2.444 1.00 50.22 H new ATOM 0 HB3 ASN A 41 -1.206 -4.464 -1.697 1.00 50.22 H new ATOM 0 HD21 ASN A 41 -2.217 -6.425 -1.047 1.00 41.41 H new ATOM 0 HD22 ASN A 41 -2.955 -7.514 -2.226 1.00 41.41 H new ATOM 462 N CYS A 42 -0.783 -1.619 -2.799 1.00 52.44 N ATOM 463 CA CYS A 42 -0.191 -0.506 -2.093 1.00 2.41 C ATOM 464 C CYS A 42 0.092 -0.989 -0.688 1.00 44.25 C ATOM 465 O CYS A 42 -0.805 -1.438 -0.015 1.00 42.20 O ATOM 466 CB CYS A 42 -1.186 0.654 -2.017 1.00 11.05 C ATOM 467 SG CYS A 42 -0.500 2.236 -1.409 1.00 22.02 S ATOM 0 H CYS A 42 -1.782 -1.528 -2.982 1.00 52.44 H new ATOM 0 HA CYS A 42 0.711 -0.163 -2.600 1.00 2.41 H new ATOM 0 HB2 CYS A 42 -1.605 0.817 -3.010 1.00 11.05 H new ATOM 0 HB3 CYS A 42 -2.011 0.361 -1.367 1.00 11.05 H new ATOM 0 HG CYS A 42 0.758 2.315 -1.729 1.00 22.02 H new ATOM 472 N ALA A 43 1.321 -0.910 -0.255 1.00 60.41 N ATOM 473 CA ALA A 43 1.676 -1.411 1.067 1.00 1.32 C ATOM 474 C ALA A 43 1.530 -0.323 2.099 1.00 33.15 C ATOM 475 O ALA A 43 1.523 -0.587 3.296 1.00 43.30 O ATOM 476 CB ALA A 43 3.096 -1.938 1.058 1.00 4.13 C ATOM 0 H ALA A 43 2.095 -0.509 -0.785 1.00 60.41 H new ATOM 0 HA ALA A 43 0.999 -2.225 1.325 1.00 1.32 H new ATOM 0 HB1 ALA A 43 3.352 -2.310 2.050 1.00 4.13 H new ATOM 0 HB2 ALA A 43 3.179 -2.748 0.334 1.00 4.13 H new ATOM 0 HB3 ALA A 43 3.780 -1.135 0.784 1.00 4.13 H new ATOM 482 N ILE A 44 1.412 0.906 1.629 1.00 14.34 N ATOM 483 CA ILE A 44 1.333 2.051 2.509 1.00 24.42 C ATOM 484 C ILE A 44 0.010 2.052 3.269 1.00 12.21 C ATOM 485 O ILE A 44 -0.033 2.262 4.479 1.00 21.31 O ATOM 486 CB ILE A 44 1.507 3.347 1.710 1.00 35.23 C ATOM 487 CG1 ILE A 44 2.826 3.274 0.941 1.00 32.31 C ATOM 488 CG2 ILE A 44 1.495 4.564 2.636 1.00 12.25 C ATOM 489 CD1 ILE A 44 3.086 4.448 0.034 1.00 21.02 C ATOM 0 H ILE A 44 1.369 1.134 0.636 1.00 14.34 H new ATOM 0 HA ILE A 44 2.140 1.988 3.239 1.00 24.42 H new ATOM 0 HB ILE A 44 0.677 3.456 1.012 1.00 35.23 H new ATOM 0 HG12 ILE A 44 3.645 3.195 1.656 1.00 32.31 H new ATOM 0 HG13 ILE A 44 2.834 2.362 0.345 1.00 32.31 H new ATOM 0 HG21 ILE A 44 1.620 5.472 2.046 1.00 12.25 H new ATOM 0 HG22 ILE A 44 0.545 4.606 3.169 1.00 12.25 H new ATOM 0 HG23 ILE A 44 2.311 4.483 3.354 1.00 12.25 H new ATOM 0 HD11 ILE A 44 4.042 4.313 -0.471 1.00 21.02 H new ATOM 0 HD12 ILE A 44 2.290 4.518 -0.708 1.00 21.02 H new ATOM 0 HD13 ILE A 44 3.114 5.364 0.624 1.00 21.02 H new ATOM 501 N CYS A 45 -1.064 1.798 2.535 1.00 70.12 N ATOM 502 CA CYS A 45 -2.391 1.655 3.121 1.00 30.14 C ATOM 503 C CYS A 45 -2.682 0.186 3.289 1.00 22.52 C ATOM 504 O CYS A 45 -3.459 -0.228 4.149 1.00 3.22 O ATOM 505 CB CYS A 45 -3.413 2.267 2.175 1.00 73.01 C ATOM 506 SG CYS A 45 -3.347 1.586 0.501 1.00 23.10 S ATOM 0 H CYS A 45 -1.042 1.686 1.521 1.00 70.12 H new ATOM 0 HA CYS A 45 -2.439 2.157 4.087 1.00 30.14 H new ATOM 0 HB2 CYS A 45 -4.412 2.112 2.583 1.00 73.01 H new ATOM 0 HB3 CYS A 45 -3.252 3.344 2.127 1.00 73.01 H new ATOM 0 HG CYS A 45 -2.207 1.889 -0.046 1.00 23.10 H new ATOM 511 N ARG A 46 -2.026 -0.579 2.441 1.00 13.40 N ATOM 512 CA ARG A 46 -2.138 -2.012 2.328 1.00 52.45 C ATOM 513 C ARG A 46 -3.475 -2.387 1.717 1.00 72.44 C ATOM 514 O ARG A 46 -4.252 -3.168 2.268 1.00 12.01 O ATOM 515 CB ARG A 46 -1.849 -2.732 3.629 1.00 45.02 C ATOM 516 CG ARG A 46 -1.542 -4.196 3.434 1.00 13.12 C ATOM 517 CD ARG A 46 -1.222 -4.869 4.735 1.00 1.12 C ATOM 518 NE ARG A 46 -0.066 -4.274 5.412 1.00 52.34 N ATOM 519 CZ ARG A 46 0.406 -4.677 6.589 1.00 33.12 C ATOM 520 NH1 ARG A 46 -0.132 -5.727 7.206 1.00 34.25 N ATOM 521 NH2 ARG A 46 1.406 -4.023 7.155 1.00 55.54 N ATOM 0 H ARG A 46 -1.361 -0.189 1.773 1.00 13.40 H new ATOM 0 HA ARG A 46 -1.359 -2.357 1.648 1.00 52.45 H new ATOM 0 HB2 ARG A 46 -1.005 -2.252 4.124 1.00 45.02 H new ATOM 0 HB3 ARG A 46 -2.708 -2.631 4.293 1.00 45.02 H new ATOM 0 HG2 ARG A 46 -2.396 -4.689 2.969 1.00 13.12 H new ATOM 0 HG3 ARG A 46 -0.700 -4.304 2.750 1.00 13.12 H new ATOM 0 HD2 ARG A 46 -2.090 -4.813 5.391 1.00 1.12 H new ATOM 0 HD3 ARG A 46 -1.027 -5.926 4.554 1.00 1.12 H new ATOM 0 HE ARG A 46 0.409 -3.499 4.950 1.00 52.34 H new ATOM 0 HH11 ARG A 46 -0.910 -6.227 6.777 1.00 34.25 H new ATOM 0 HH12 ARG A 46 0.234 -6.031 8.108 1.00 34.25 H new ATOM 0 HH21 ARG A 46 1.813 -3.212 6.689 1.00 55.54 H new ATOM 0 HH22 ARG A 46 1.770 -4.329 8.057 1.00 55.54 H new ATOM 535 N ASN A 47 -3.732 -1.792 0.573 1.00 74.20 N ATOM 536 CA ASN A 47 -4.935 -2.051 -0.192 1.00 34.42 C ATOM 537 C ASN A 47 -4.515 -2.203 -1.653 1.00 62.31 C ATOM 538 O ASN A 47 -3.358 -1.977 -1.981 1.00 13.21 O ATOM 539 CB ASN A 47 -5.943 -0.897 -0.008 1.00 12.30 C ATOM 540 CG ASN A 47 -7.398 -1.279 -0.304 1.00 54.24 C ATOM 541 OD1 ASN A 47 -7.684 -2.137 -1.138 1.00 43.04 O ATOM 542 ND2 ASN A 47 -8.329 -0.641 0.387 1.00 42.32 N ATOM 0 H ASN A 47 -3.108 -1.109 0.143 1.00 74.20 H new ATOM 0 HA ASN A 47 -5.432 -2.960 0.148 1.00 34.42 H new ATOM 0 HB2 ASN A 47 -5.877 -0.532 1.017 1.00 12.30 H new ATOM 0 HB3 ASN A 47 -5.656 -0.072 -0.660 1.00 12.30 H new ATOM 0 HD21 ASN A 47 -9.314 -0.856 0.235 1.00 42.32 H new ATOM 0 HD22 ASN A 47 -8.061 0.066 1.072 1.00 42.32 H new ATOM 549 N HIS A 48 -5.425 -2.577 -2.511 1.00 64.12 N ATOM 550 CA HIS A 48 -5.077 -2.921 -3.888 1.00 2.44 C ATOM 551 C HIS A 48 -4.582 -1.678 -4.664 1.00 51.34 C ATOM 552 O HIS A 48 -5.007 -0.557 -4.393 1.00 61.04 O ATOM 553 CB HIS A 48 -6.266 -3.590 -4.587 1.00 52.32 C ATOM 554 CG HIS A 48 -5.882 -4.474 -5.732 1.00 21.20 C ATOM 555 ND1 HIS A 48 -5.449 -4.168 -6.967 1.00 25.31 N flip ATOM 556 CD2 HIS A 48 -5.926 -5.857 -5.676 1.00 53.42 C flip ATOM 557 CE1 HIS A 48 -5.241 -5.345 -7.642 1.00 63.34 C flip ATOM 558 NE2 HIS A 48 -5.532 -6.353 -6.846 1.00 62.02 N flip ATOM 0 H HIS A 48 -6.418 -2.655 -2.293 1.00 64.12 H new ATOM 0 HA HIS A 48 -4.254 -3.636 -3.870 1.00 2.44 H new ATOM 0 HB2 HIS A 48 -6.819 -4.180 -3.856 1.00 52.32 H new ATOM 0 HB3 HIS A 48 -6.943 -2.816 -4.950 1.00 52.32 H new ATOM 0 HD2 HIS A 48 -6.231 -6.440 -4.820 1.00 53.42 H new ATOM 0 HE1 HIS A 48 -4.895 -5.431 -8.661 1.00 63.34 H new ATOM 0 HE2 HIS A 48 -5.467 -7.342 -7.085 1.00 62.02 H new ATOM 566 N ILE A 49 -3.691 -1.917 -5.638 1.00 10.24 N ATOM 567 CA ILE A 49 -2.914 -0.868 -6.337 1.00 25.23 C ATOM 568 C ILE A 49 -3.732 0.282 -6.916 1.00 34.44 C ATOM 569 O ILE A 49 -3.436 1.444 -6.666 1.00 43.34 O ATOM 570 CB ILE A 49 -2.061 -1.492 -7.497 1.00 50.24 C ATOM 571 CG1 ILE A 49 -1.309 -0.427 -8.263 1.00 23.43 C ATOM 572 CG2 ILE A 49 -2.915 -2.320 -8.459 1.00 43.40 C ATOM 573 CD1 ILE A 49 -0.374 0.347 -7.401 1.00 3.12 C ATOM 0 H ILE A 49 -3.483 -2.858 -5.972 1.00 10.24 H new ATOM 0 HA ILE A 49 -2.287 -0.442 -5.554 1.00 25.23 H new ATOM 0 HB ILE A 49 -1.341 -2.160 -7.025 1.00 50.24 H new ATOM 0 HG12 ILE A 49 -0.748 -0.895 -9.072 1.00 23.43 H new ATOM 0 HG13 ILE A 49 -2.023 0.256 -8.723 1.00 23.43 H new ATOM 0 HG21 ILE A 49 -2.282 -2.732 -9.245 1.00 43.40 H new ATOM 0 HG22 ILE A 49 -3.392 -3.134 -7.913 1.00 43.40 H new ATOM 0 HG23 ILE A 49 -3.680 -1.685 -8.905 1.00 43.40 H new ATOM 0 HD11 ILE A 49 0.139 1.097 -8.003 1.00 3.12 H new ATOM 0 HD12 ILE A 49 -0.935 0.840 -6.607 1.00 3.12 H new ATOM 0 HD13 ILE A 49 0.360 -0.329 -6.961 1.00 3.12 H new ATOM 585 N MET A 50 -4.742 -0.023 -7.649 1.00 12.21 N ATOM 586 CA MET A 50 -5.438 0.983 -8.376 1.00 30.14 C ATOM 587 C MET A 50 -6.901 0.922 -7.980 1.00 55.22 C ATOM 588 O MET A 50 -7.808 0.785 -8.796 1.00 11.43 O ATOM 589 CB MET A 50 -5.154 0.770 -9.880 1.00 31.23 C ATOM 590 CG MET A 50 -5.792 1.751 -10.845 1.00 72.42 C ATOM 591 SD MET A 50 -5.274 1.434 -12.547 1.00 70.45 S ATOM 592 CE MET A 50 -6.151 2.728 -13.424 1.00 23.31 C ATOM 0 H MET A 50 -5.109 -0.968 -7.763 1.00 12.21 H new ATOM 0 HA MET A 50 -5.105 1.995 -8.146 1.00 30.14 H new ATOM 0 HB2 MET A 50 -4.075 0.801 -10.029 1.00 31.23 H new ATOM 0 HB3 MET A 50 -5.484 -0.233 -10.149 1.00 31.23 H new ATOM 0 HG2 MET A 50 -6.877 1.680 -10.774 1.00 72.42 H new ATOM 0 HG3 MET A 50 -5.521 2.769 -10.564 1.00 72.42 H new ATOM 0 HE1 MET A 50 -5.929 2.660 -14.489 1.00 23.31 H new ATOM 0 HE2 MET A 50 -7.223 2.611 -13.268 1.00 23.31 H new ATOM 0 HE3 MET A 50 -5.834 3.701 -13.049 1.00 23.31 H new ATOM 602 N ASP A 51 -7.090 1.013 -6.673 1.00 40.33 N ATOM 603 CA ASP A 51 -8.387 0.917 -6.018 1.00 33.54 C ATOM 604 C ASP A 51 -8.417 1.992 -4.923 1.00 40.42 C ATOM 605 O ASP A 51 -7.579 2.896 -4.941 1.00 74.54 O ATOM 606 CB ASP A 51 -8.505 -0.491 -5.389 1.00 13.51 C ATOM 607 CG ASP A 51 -9.930 -0.940 -5.091 1.00 71.45 C ATOM 608 OD1 ASP A 51 -10.553 -0.418 -4.142 1.00 13.03 O ATOM 609 OD2 ASP A 51 -10.423 -1.852 -5.791 1.00 72.30 O ATOM 0 H ASP A 51 -6.322 1.160 -6.018 1.00 40.33 H new ATOM 0 HA ASP A 51 -9.212 1.067 -6.714 1.00 33.54 H new ATOM 0 HB2 ASP A 51 -8.044 -1.214 -6.062 1.00 13.51 H new ATOM 0 HB3 ASP A 51 -7.932 -0.509 -4.462 1.00 13.51 H new ATOM 614 N LEU A 52 -9.344 1.900 -3.998 1.00 54.23 N ATOM 615 CA LEU A 52 -9.448 2.810 -2.862 1.00 61.34 C ATOM 616 C LEU A 52 -8.363 2.539 -1.831 1.00 5.14 C ATOM 617 O LEU A 52 -7.879 1.417 -1.718 1.00 1.31 O ATOM 618 CB LEU A 52 -10.829 2.676 -2.229 1.00 64.13 C ATOM 619 CG LEU A 52 -11.976 3.230 -3.067 1.00 53.21 C ATOM 620 CD1 LEU A 52 -13.321 2.824 -2.496 1.00 71.40 C ATOM 621 CD2 LEU A 52 -11.868 4.744 -3.109 1.00 2.24 C ATOM 0 H LEU A 52 -10.065 1.179 -4.007 1.00 54.23 H new ATOM 0 HA LEU A 52 -9.309 3.829 -3.222 1.00 61.34 H new ATOM 0 HB2 LEU A 52 -11.020 1.622 -2.029 1.00 64.13 H new ATOM 0 HB3 LEU A 52 -10.822 3.187 -1.266 1.00 64.13 H new ATOM 0 HG LEU A 52 -11.905 2.820 -4.074 1.00 53.21 H new ATOM 0 HD11 LEU A 52 -14.118 3.234 -3.116 1.00 71.40 H new ATOM 0 HD12 LEU A 52 -13.397 1.737 -2.481 1.00 71.40 H new ATOM 0 HD13 LEU A 52 -13.416 3.209 -1.481 1.00 71.40 H new ATOM 0 HD21 LEU A 52 -12.684 5.151 -3.706 1.00 2.24 H new ATOM 0 HD22 LEU A 52 -11.927 5.141 -2.096 1.00 2.24 H new ATOM 0 HD23 LEU A 52 -10.915 5.029 -3.555 1.00 2.24 H new ATOM 633 N CYS A 53 -7.959 3.577 -1.122 1.00 61.32 N ATOM 634 CA CYS A 53 -6.943 3.476 -0.082 1.00 63.12 C ATOM 635 C CYS A 53 -7.568 2.997 1.240 1.00 44.33 C ATOM 636 O CYS A 53 -8.685 2.464 1.256 1.00 13.54 O ATOM 637 CB CYS A 53 -6.317 4.854 0.140 1.00 54.21 C ATOM 638 SG CYS A 53 -5.822 5.714 -1.382 1.00 31.23 S ATOM 0 H CYS A 53 -8.326 4.520 -1.249 1.00 61.32 H new ATOM 0 HA CYS A 53 -6.187 2.758 -0.399 1.00 63.12 H new ATOM 0 HB2 CYS A 53 -7.028 5.479 0.680 1.00 54.21 H new ATOM 0 HB3 CYS A 53 -5.442 4.742 0.780 1.00 54.21 H new ATOM 0 HG CYS A 53 -5.594 6.966 -1.118 1.00 31.23 H new ATOM 643 N ILE A 54 -6.829 3.218 2.336 1.00 52.22 N ATOM 644 CA ILE A 54 -7.259 2.899 3.713 1.00 13.23 C ATOM 645 C ILE A 54 -8.635 3.443 4.033 1.00 42.13 C ATOM 646 O ILE A 54 -9.629 2.712 4.034 1.00 53.34 O ATOM 647 CB ILE A 54 -6.272 3.487 4.756 1.00 51.44 C ATOM 648 CG1 ILE A 54 -5.605 4.779 4.229 1.00 70.13 C ATOM 649 CG2 ILE A 54 -5.264 2.461 5.227 1.00 31.44 C ATOM 650 CD1 ILE A 54 -4.592 5.392 5.163 1.00 23.13 C ATOM 0 H ILE A 54 -5.897 3.631 2.294 1.00 52.22 H new ATOM 0 HA ILE A 54 -7.280 1.811 3.768 1.00 13.23 H new ATOM 0 HB ILE A 54 -6.851 3.765 5.637 1.00 51.44 H new ATOM 0 HG12 ILE A 54 -5.117 4.558 3.280 1.00 70.13 H new ATOM 0 HG13 ILE A 54 -6.382 5.515 4.024 1.00 70.13 H new ATOM 0 HG21 ILE A 54 -4.594 2.917 5.956 1.00 31.44 H new ATOM 0 HG22 ILE A 54 -5.786 1.623 5.689 1.00 31.44 H new ATOM 0 HG23 ILE A 54 -4.685 2.103 4.376 1.00 31.44 H new ATOM 0 HD11 ILE A 54 -4.178 6.293 4.710 1.00 23.13 H new ATOM 0 HD12 ILE A 54 -5.075 5.649 6.106 1.00 23.13 H new ATOM 0 HD13 ILE A 54 -3.790 4.678 5.350 1.00 23.13 H new ATOM 662 N GLU A 55 -8.677 4.712 4.325 1.00 60.10 N ATOM 663 CA GLU A 55 -9.871 5.390 4.704 1.00 34.42 C ATOM 664 C GLU A 55 -10.750 5.548 3.513 1.00 55.14 C ATOM 665 O GLU A 55 -11.944 5.460 3.628 1.00 64.13 O ATOM 666 CB GLU A 55 -9.531 6.751 5.264 1.00 0.24 C ATOM 667 CG GLU A 55 -8.587 6.688 6.444 1.00 64.12 C ATOM 668 CD GLU A 55 -8.282 8.050 7.017 1.00 14.54 C ATOM 669 OE1 GLU A 55 -7.931 8.965 6.248 1.00 54.14 O ATOM 670 OE2 GLU A 55 -8.408 8.219 8.246 1.00 61.42 O ATOM 0 H GLU A 55 -7.855 5.315 4.303 1.00 60.10 H new ATOM 0 HA GLU A 55 -10.389 4.808 5.466 1.00 34.42 H new ATOM 0 HB2 GLU A 55 -9.081 7.358 4.479 1.00 0.24 H new ATOM 0 HB3 GLU A 55 -10.450 7.252 5.568 1.00 0.24 H new ATOM 0 HG2 GLU A 55 -9.024 6.061 7.221 1.00 64.12 H new ATOM 0 HG3 GLU A 55 -7.657 6.211 6.135 1.00 64.12 H new ATOM 677 N CYS A 56 -10.127 5.747 2.351 1.00 70.21 N ATOM 678 CA CYS A 56 -10.849 6.133 1.134 1.00 55.55 C ATOM 679 C CYS A 56 -12.014 5.191 0.801 1.00 43.14 C ATOM 680 O CYS A 56 -13.069 5.649 0.364 1.00 2.25 O ATOM 681 CB CYS A 56 -9.894 6.211 -0.048 1.00 44.53 C ATOM 682 SG CYS A 56 -8.592 7.472 0.116 1.00 65.31 S ATOM 0 H CYS A 56 -9.120 5.647 2.225 1.00 70.21 H new ATOM 0 HA CYS A 56 -11.278 7.116 1.329 1.00 55.55 H new ATOM 0 HB2 CYS A 56 -9.424 5.237 -0.184 1.00 44.53 H new ATOM 0 HB3 CYS A 56 -10.469 6.416 -0.951 1.00 44.53 H new ATOM 0 HG CYS A 56 -7.522 7.075 -0.507 1.00 65.31 H new ATOM 687 N GLN A 57 -11.831 3.894 1.015 1.00 23.11 N ATOM 688 CA GLN A 57 -12.915 2.938 0.796 1.00 52.25 C ATOM 689 C GLN A 57 -14.120 3.189 1.710 1.00 54.21 C ATOM 690 O GLN A 57 -15.265 3.087 1.278 1.00 34.54 O ATOM 691 CB GLN A 57 -12.405 1.491 0.863 1.00 12.13 C ATOM 692 CG GLN A 57 -11.605 1.135 2.104 1.00 64.52 C ATOM 693 CD GLN A 57 -12.465 0.779 3.303 1.00 73.12 C ATOM 694 OE1 GLN A 57 -13.554 0.220 3.163 1.00 62.12 O ATOM 695 NE2 GLN A 57 -11.987 1.116 4.481 1.00 54.31 N ATOM 0 H GLN A 57 -10.955 3.481 1.336 1.00 23.11 H new ATOM 0 HA GLN A 57 -13.284 3.098 -0.217 1.00 52.25 H new ATOM 0 HB2 GLN A 57 -13.261 0.819 0.799 1.00 12.13 H new ATOM 0 HB3 GLN A 57 -11.786 1.302 -0.014 1.00 12.13 H new ATOM 0 HG2 GLN A 57 -10.951 0.294 1.875 1.00 64.52 H new ATOM 0 HG3 GLN A 57 -10.963 1.976 2.365 1.00 64.52 H new ATOM 0 HE21 GLN A 57 -11.080 1.578 4.550 1.00 54.31 H new ATOM 0 HE22 GLN A 57 -12.523 0.916 5.325 1.00 54.31 H new ATOM 816 N GLU A 67 -10.744 3.387 -8.585 1.00 2.32 N ATOM 817 CA GLU A 67 -9.368 3.651 -8.361 1.00 44.13 C ATOM 818 C GLU A 67 -9.305 4.979 -7.639 1.00 32.12 C ATOM 819 O GLU A 67 -9.967 5.922 -8.040 1.00 41.25 O ATOM 820 CB GLU A 67 -8.604 3.768 -9.694 1.00 40.15 C ATOM 821 CG GLU A 67 -9.134 4.853 -10.626 1.00 3.23 C ATOM 822 CD GLU A 67 -8.274 5.069 -11.845 1.00 5.12 C ATOM 823 OE1 GLU A 67 -7.129 5.546 -11.691 1.00 45.40 O ATOM 824 OE2 GLU A 67 -8.749 4.791 -12.971 1.00 1.31 O ATOM 0 HA GLU A 67 -8.913 2.844 -7.787 1.00 44.13 H new ATOM 0 HB2 GLU A 67 -7.554 3.969 -9.481 1.00 40.15 H new ATOM 0 HB3 GLU A 67 -8.647 2.809 -10.210 1.00 40.15 H new ATOM 0 HG2 GLU A 67 -10.142 4.587 -10.944 1.00 3.23 H new ATOM 0 HG3 GLU A 67 -9.211 5.790 -10.074 1.00 3.23 H new ATOM 831 N CYS A 68 -8.599 5.039 -6.560 1.00 72.24 N ATOM 832 CA CYS A 68 -8.323 6.313 -5.945 1.00 45.14 C ATOM 833 C CYS A 68 -7.353 7.096 -6.837 1.00 61.34 C ATOM 834 O CYS A 68 -7.744 7.670 -7.855 1.00 0.40 O ATOM 835 CB CYS A 68 -7.754 6.117 -4.525 1.00 50.14 C ATOM 836 SG CYS A 68 -7.310 7.654 -3.652 1.00 70.34 S ATOM 0 H CYS A 68 -8.200 4.232 -6.081 1.00 72.24 H new ATOM 0 HA CYS A 68 -9.247 6.883 -5.845 1.00 45.14 H new ATOM 0 HB2 CYS A 68 -8.488 5.577 -3.927 1.00 50.14 H new ATOM 0 HB3 CYS A 68 -6.868 5.485 -4.589 1.00 50.14 H new ATOM 0 HG CYS A 68 -6.642 7.364 -2.575 1.00 70.34 H new ATOM 841 N THR A 69 -6.099 7.090 -6.469 1.00 63.32 N ATOM 842 CA THR A 69 -5.044 7.651 -7.264 1.00 43.21 C ATOM 843 C THR A 69 -3.865 6.684 -7.221 1.00 44.44 C ATOM 844 O THR A 69 -3.645 6.018 -6.201 1.00 3.10 O ATOM 845 CB THR A 69 -4.625 9.039 -6.725 1.00 14.44 C ATOM 846 OG1 THR A 69 -4.319 8.942 -5.324 1.00 20.43 O ATOM 847 CG2 THR A 69 -5.740 10.064 -6.925 1.00 73.35 C ATOM 0 H THR A 69 -5.778 6.686 -5.589 1.00 63.32 H new ATOM 0 HA THR A 69 -5.384 7.792 -8.290 1.00 43.21 H new ATOM 0 HB THR A 69 -3.745 9.367 -7.278 1.00 14.44 H new ATOM 0 HG1 THR A 69 -4.052 9.822 -4.986 1.00 20.43 H new ATOM 0 HG21 THR A 69 -5.419 11.031 -6.537 1.00 73.35 H new ATOM 0 HG22 THR A 69 -5.964 10.155 -7.988 1.00 73.35 H new ATOM 0 HG23 THR A 69 -6.634 9.738 -6.393 1.00 73.35 H new ATOM 855 N VAL A 70 -3.109 6.603 -8.286 1.00 44.43 N ATOM 856 CA VAL A 70 -2.048 5.614 -8.371 1.00 22.34 C ATOM 857 C VAL A 70 -0.793 6.185 -9.028 1.00 41.12 C ATOM 858 O VAL A 70 -0.872 7.023 -9.920 1.00 10.03 O ATOM 859 CB VAL A 70 -2.528 4.335 -9.112 1.00 14.03 C ATOM 860 CG1 VAL A 70 -2.910 4.633 -10.548 1.00 62.10 C ATOM 861 CG2 VAL A 70 -1.486 3.242 -9.048 1.00 2.11 C ATOM 0 H VAL A 70 -3.202 7.203 -9.106 1.00 44.43 H new ATOM 0 HA VAL A 70 -1.786 5.335 -7.350 1.00 22.34 H new ATOM 0 HB VAL A 70 -3.422 3.980 -8.599 1.00 14.03 H new ATOM 0 HG11 VAL A 70 -3.241 3.715 -11.035 1.00 62.10 H new ATOM 0 HG12 VAL A 70 -3.718 5.364 -10.565 1.00 62.10 H new ATOM 0 HG13 VAL A 70 -2.046 5.034 -11.078 1.00 62.10 H new ATOM 0 HG21 VAL A 70 -1.851 2.360 -9.575 1.00 2.11 H new ATOM 0 HG22 VAL A 70 -0.565 3.589 -9.516 1.00 2.11 H new ATOM 0 HG23 VAL A 70 -1.290 2.987 -8.007 1.00 2.11 H new ATOM 871 N ALA A 71 0.359 5.753 -8.555 1.00 42.23 N ATOM 872 CA ALA A 71 1.620 6.172 -9.120 1.00 74.24 C ATOM 873 C ALA A 71 2.544 4.987 -9.291 1.00 43.12 C ATOM 874 O ALA A 71 2.603 4.096 -8.436 1.00 4.24 O ATOM 875 CB ALA A 71 2.265 7.227 -8.243 1.00 43.24 C ATOM 0 H ALA A 71 0.444 5.105 -7.772 1.00 42.23 H new ATOM 0 HA ALA A 71 1.433 6.605 -10.103 1.00 74.24 H new ATOM 0 HB1 ALA A 71 3.215 7.533 -8.681 1.00 43.24 H new ATOM 0 HB2 ALA A 71 1.605 8.091 -8.168 1.00 43.24 H new ATOM 0 HB3 ALA A 71 2.440 6.816 -7.249 1.00 43.24 H new ATOM 881 N TRP A 72 3.259 4.971 -10.389 1.00 34.34 N ATOM 882 CA TRP A 72 4.189 3.931 -10.670 1.00 11.12 C ATOM 883 C TRP A 72 5.584 4.414 -10.312 1.00 73.13 C ATOM 884 O TRP A 72 5.922 5.580 -10.527 1.00 30.52 O ATOM 885 CB TRP A 72 4.161 3.586 -12.149 1.00 12.32 C ATOM 886 CG TRP A 72 2.785 3.399 -12.752 1.00 21.25 C ATOM 887 CD1 TRP A 72 2.299 4.006 -13.870 1.00 21.54 C ATOM 888 CD2 TRP A 72 1.720 2.574 -12.264 1.00 43.33 C ATOM 889 NE1 TRP A 72 1.020 3.588 -14.127 1.00 15.34 N ATOM 890 CE2 TRP A 72 0.634 2.715 -13.153 1.00 32.31 C ATOM 891 CE3 TRP A 72 1.582 1.732 -11.174 1.00 14.23 C ATOM 892 CZ2 TRP A 72 -0.570 2.035 -12.978 1.00 32.30 C ATOM 893 CZ3 TRP A 72 0.391 1.059 -11.001 1.00 53.02 C ATOM 894 CH2 TRP A 72 -0.671 1.214 -11.898 1.00 64.54 C ATOM 0 H TRP A 72 3.204 5.689 -11.111 1.00 34.34 H new ATOM 0 HA TRP A 72 3.924 3.048 -10.089 1.00 11.12 H new ATOM 0 HB2 TRP A 72 4.674 4.376 -12.698 1.00 12.32 H new ATOM 0 HB3 TRP A 72 4.732 2.670 -12.301 1.00 12.32 H new ATOM 0 HD1 TRP A 72 2.846 4.718 -14.470 1.00 21.54 H new ATOM 0 HE1 TRP A 72 0.449 3.882 -14.919 1.00 15.34 H new ATOM 0 HE3 TRP A 72 2.393 1.604 -10.472 1.00 14.23 H new ATOM 0 HZ2 TRP A 72 -1.389 2.155 -13.671 1.00 32.30 H new ATOM 0 HZ3 TRP A 72 0.276 0.398 -10.155 1.00 53.02 H new ATOM 0 HH2 TRP A 72 -1.589 0.671 -11.730 1.00 64.54 H new ATOM 905 N GLY A 73 6.378 3.531 -9.777 1.00 31.13 N ATOM 906 CA GLY A 73 7.708 3.874 -9.383 1.00 21.35 C ATOM 907 C GLY A 73 8.709 3.425 -10.398 1.00 45.02 C ATOM 908 O GLY A 73 8.585 2.325 -10.940 1.00 74.01 O ATOM 0 H GLY A 73 6.121 2.559 -9.604 1.00 31.13 H new ATOM 0 HA2 GLY A 73 7.783 4.953 -9.248 1.00 21.35 H new ATOM 0 HA3 GLY A 73 7.933 3.416 -8.420 1.00 21.35 H new ATOM 912 N VAL A 74 9.713 4.258 -10.647 1.00 25.05 N ATOM 913 CA VAL A 74 10.779 3.936 -11.604 1.00 63.34 C ATOM 914 C VAL A 74 11.544 2.733 -11.087 1.00 52.21 C ATOM 915 O VAL A 74 12.101 1.937 -11.847 1.00 21.00 O ATOM 916 CB VAL A 74 11.766 5.125 -11.758 1.00 31.43 C ATOM 917 CG1 VAL A 74 12.915 4.787 -12.702 1.00 24.03 C ATOM 918 CG2 VAL A 74 11.047 6.364 -12.240 1.00 41.11 C ATOM 0 H VAL A 74 9.816 5.169 -10.199 1.00 25.05 H new ATOM 0 HA VAL A 74 10.329 3.728 -12.575 1.00 63.34 H new ATOM 0 HB VAL A 74 12.187 5.322 -10.772 1.00 31.43 H new ATOM 0 HG11 VAL A 74 13.583 5.644 -12.783 1.00 24.03 H new ATOM 0 HG12 VAL A 74 13.467 3.932 -12.312 1.00 24.03 H new ATOM 0 HG13 VAL A 74 12.517 4.543 -13.687 1.00 24.03 H new ATOM 0 HG21 VAL A 74 11.760 7.183 -12.340 1.00 41.11 H new ATOM 0 HG22 VAL A 74 10.586 6.164 -13.207 1.00 41.11 H new ATOM 0 HG23 VAL A 74 10.276 6.640 -11.521 1.00 41.11 H new ATOM 928 N CYS A 75 11.496 2.592 -9.787 1.00 63.22 N ATOM 929 CA CYS A 75 12.190 1.586 -9.043 1.00 21.34 C ATOM 930 C CYS A 75 11.432 0.249 -9.073 1.00 65.15 C ATOM 931 O CYS A 75 11.562 -0.567 -8.150 1.00 14.31 O ATOM 932 CB CYS A 75 12.274 2.095 -7.625 1.00 64.03 C ATOM 933 SG CYS A 75 10.669 2.722 -7.014 1.00 72.11 S ATOM 0 H CYS A 75 10.942 3.210 -9.194 1.00 63.22 H new ATOM 0 HA CYS A 75 13.176 1.404 -9.471 1.00 21.34 H new ATOM 0 HB2 CYS A 75 12.619 1.292 -6.973 1.00 64.03 H new ATOM 0 HB3 CYS A 75 13.017 2.891 -7.571 1.00 64.03 H new ATOM 0 HG CYS A 75 10.703 2.811 -5.718 1.00 72.11 H new ATOM 938 N ASN A 76 10.632 0.051 -10.130 1.00 41.24 N ATOM 939 CA ASN A 76 9.879 -1.184 -10.354 1.00 74.42 C ATOM 940 C ASN A 76 8.853 -1.355 -9.247 1.00 4.04 C ATOM 941 O ASN A 76 8.631 -2.444 -8.714 1.00 13.20 O ATOM 942 CB ASN A 76 10.834 -2.383 -10.418 1.00 21.14 C ATOM 943 CG ASN A 76 10.182 -3.650 -10.931 1.00 32.23 C ATOM 944 OD1 ASN A 76 9.265 -3.608 -11.757 1.00 74.23 O ATOM 945 ND2 ASN A 76 10.640 -4.783 -10.446 1.00 2.35 N ATOM 0 H ASN A 76 10.490 0.751 -10.858 1.00 41.24 H new ATOM 0 HA ASN A 76 9.355 -1.127 -11.308 1.00 74.42 H new ATOM 0 HB2 ASN A 76 11.677 -2.132 -11.062 1.00 21.14 H new ATOM 0 HB3 ASN A 76 11.237 -2.569 -9.423 1.00 21.14 H new ATOM 0 HD21 ASN A 76 10.236 -5.669 -10.751 1.00 2.35 H new ATOM 0 HD22 ASN A 76 11.399 -4.776 -9.765 1.00 2.35 H new ATOM 952 N HIS A 77 8.227 -0.251 -8.909 1.00 64.40 N ATOM 953 CA HIS A 77 7.237 -0.227 -7.864 1.00 52.22 C ATOM 954 C HIS A 77 5.929 0.353 -8.318 1.00 72.20 C ATOM 955 O HIS A 77 5.836 0.932 -9.394 1.00 51.23 O ATOM 956 CB HIS A 77 7.733 0.506 -6.634 1.00 64.10 C ATOM 957 CG HIS A 77 8.497 -0.356 -5.699 1.00 33.23 C ATOM 958 ND1 HIS A 77 8.331 -1.663 -5.389 1.00 31.30 N flip ATOM 959 CD2 HIS A 77 9.542 0.099 -4.907 1.00 15.01 C flip ATOM 960 CE1 HIS A 77 9.247 -1.972 -4.435 1.00 51.34 C flip ATOM 961 NE2 HIS A 77 9.966 -0.913 -4.163 1.00 51.11 N flip ATOM 0 H HIS A 77 8.391 0.653 -9.352 1.00 64.40 H new ATOM 0 HA HIS A 77 7.062 -1.270 -7.599 1.00 52.22 H new ATOM 0 HB2 HIS A 77 8.364 1.338 -6.946 1.00 64.10 H new ATOM 0 HB3 HIS A 77 6.880 0.933 -6.107 1.00 64.10 H new ATOM 0 HD1 HIS A 77 7.645 -2.298 -5.796 1.00 31.30 H new ATOM 0 HD2 HIS A 77 9.940 1.103 -4.898 1.00 15.01 H new ATOM 0 HE1 HIS A 77 9.364 -2.941 -3.973 1.00 51.34 H new ATOM 969 N ALA A 78 4.924 0.170 -7.498 1.00 64.45 N ATOM 970 CA ALA A 78 3.625 0.719 -7.729 1.00 43.22 C ATOM 971 C ALA A 78 2.939 0.934 -6.391 1.00 33.12 C ATOM 972 O ALA A 78 2.879 0.019 -5.570 1.00 75.23 O ATOM 973 CB ALA A 78 2.822 -0.225 -8.596 1.00 73.55 C ATOM 0 H ALA A 78 4.994 -0.375 -6.639 1.00 64.45 H new ATOM 0 HA ALA A 78 3.706 1.675 -8.247 1.00 43.22 H new ATOM 0 HB1 ALA A 78 1.832 0.195 -8.771 1.00 73.55 H new ATOM 0 HB2 ALA A 78 3.331 -0.365 -9.550 1.00 73.55 H new ATOM 0 HB3 ALA A 78 2.724 -1.187 -8.093 1.00 73.55 H new ATOM 979 N PHE A 79 2.462 2.139 -6.165 1.00 71.43 N ATOM 980 CA PHE A 79 1.761 2.491 -4.939 1.00 11.44 C ATOM 981 C PHE A 79 0.650 3.455 -5.271 1.00 24.45 C ATOM 982 O PHE A 79 0.560 3.935 -6.399 1.00 52.40 O ATOM 983 CB PHE A 79 2.706 3.148 -3.913 1.00 72.32 C ATOM 984 CG PHE A 79 3.847 2.276 -3.450 1.00 61.01 C ATOM 985 CD1 PHE A 79 3.699 1.385 -2.389 1.00 61.25 C ATOM 986 CD2 PHE A 79 5.073 2.345 -4.086 1.00 74.31 C ATOM 987 CE1 PHE A 79 4.761 0.584 -1.988 1.00 75.24 C ATOM 988 CE2 PHE A 79 6.123 1.555 -3.684 1.00 60.30 C ATOM 989 CZ PHE A 79 5.966 0.675 -2.640 1.00 60.54 C ATOM 0 H PHE A 79 2.548 2.910 -6.828 1.00 71.43 H new ATOM 0 HA PHE A 79 1.364 1.577 -4.498 1.00 11.44 H new ATOM 0 HB2 PHE A 79 3.118 4.058 -4.350 1.00 72.32 H new ATOM 0 HB3 PHE A 79 2.122 3.449 -3.043 1.00 72.32 H new ATOM 0 HD1 PHE A 79 2.752 1.317 -1.875 1.00 61.25 H new ATOM 0 HD2 PHE A 79 5.207 3.030 -4.910 1.00 74.31 H new ATOM 0 HE1 PHE A 79 4.639 -0.107 -1.167 1.00 75.24 H new ATOM 0 HE2 PHE A 79 7.075 1.626 -4.190 1.00 60.30 H new ATOM 0 HZ PHE A 79 6.793 0.053 -2.331 1.00 60.54 H new ATOM 999 N HIS A 80 -0.201 3.748 -4.317 1.00 61.22 N ATOM 1000 CA HIS A 80 -1.194 4.755 -4.536 1.00 72.43 C ATOM 1001 C HIS A 80 -0.526 6.083 -4.542 1.00 55.41 C ATOM 1002 O HIS A 80 0.353 6.321 -3.724 1.00 71.34 O ATOM 1003 CB HIS A 80 -2.235 4.769 -3.432 1.00 32.45 C ATOM 1004 CG HIS A 80 -3.337 3.775 -3.567 1.00 75.22 C ATOM 1005 ND1 HIS A 80 -3.789 3.018 -2.512 1.00 32.32 N ATOM 1006 CD2 HIS A 80 -4.131 3.464 -4.615 1.00 65.44 C ATOM 1007 CE1 HIS A 80 -4.824 2.290 -2.911 1.00 2.11 C ATOM 1008 NE2 HIS A 80 -5.049 2.547 -4.176 1.00 64.41 N ATOM 0 H HIS A 80 -0.222 3.308 -3.397 1.00 61.22 H new ATOM 0 HA HIS A 80 -1.688 4.540 -5.483 1.00 72.43 H new ATOM 0 HB2 HIS A 80 -1.731 4.597 -2.481 1.00 32.45 H new ATOM 0 HB3 HIS A 80 -2.674 5.766 -3.385 1.00 32.45 H new ATOM 0 HD1 HIS A 80 -3.392 3.016 -1.572 1.00 32.32 H new ATOM 0 HD2 HIS A 80 -4.056 3.865 -5.615 1.00 65.44 H new ATOM 0 HE1 HIS A 80 -5.386 1.602 -2.297 1.00 2.11 H new ATOM 0 HE2 HIS A 80 -5.788 2.131 -4.742 1.00 64.41 H new ATOM 1016 N PHE A 81 -0.935 6.944 -5.440 1.00 1.11 N ATOM 1017 CA PHE A 81 -0.411 8.285 -5.493 1.00 72.31 C ATOM 1018 C PHE A 81 -0.685 8.985 -4.180 1.00 53.41 C ATOM 1019 O PHE A 81 0.183 9.649 -3.633 1.00 11.12 O ATOM 1020 CB PHE A 81 -1.001 9.058 -6.669 1.00 4.44 C ATOM 1021 CG PHE A 81 -0.558 10.496 -6.743 1.00 30.12 C ATOM 1022 CD1 PHE A 81 0.707 10.827 -7.199 1.00 41.20 C ATOM 1023 CD2 PHE A 81 -1.413 11.518 -6.358 1.00 1.45 C ATOM 1024 CE1 PHE A 81 1.108 12.145 -7.267 1.00 75.40 C ATOM 1025 CE2 PHE A 81 -1.018 12.839 -6.426 1.00 25.35 C ATOM 1026 CZ PHE A 81 0.246 13.152 -6.881 1.00 14.02 C ATOM 0 H PHE A 81 -1.636 6.737 -6.151 1.00 1.11 H new ATOM 0 HA PHE A 81 0.667 8.241 -5.648 1.00 72.31 H new ATOM 0 HB2 PHE A 81 -0.724 8.555 -7.596 1.00 4.44 H new ATOM 0 HB3 PHE A 81 -2.088 9.027 -6.602 1.00 4.44 H new ATOM 0 HD1 PHE A 81 1.387 10.045 -7.505 1.00 41.20 H new ATOM 0 HD2 PHE A 81 -2.403 11.277 -6.000 1.00 1.45 H new ATOM 0 HE1 PHE A 81 2.098 12.390 -7.623 1.00 75.40 H new ATOM 0 HE2 PHE A 81 -1.696 13.624 -6.124 1.00 25.35 H new ATOM 0 HZ PHE A 81 0.561 14.184 -6.935 1.00 14.02 H new ATOM 1036 N HIS A 82 -1.890 8.802 -3.672 1.00 31.32 N ATOM 1037 CA HIS A 82 -2.286 9.381 -2.396 1.00 22.30 C ATOM 1038 C HIS A 82 -1.362 8.898 -1.283 1.00 51.24 C ATOM 1039 O HIS A 82 -0.807 9.703 -0.536 1.00 61.45 O ATOM 1040 CB HIS A 82 -3.745 8.970 -2.090 1.00 60.34 C ATOM 1041 CG HIS A 82 -4.312 9.416 -0.753 1.00 12.31 C ATOM 1042 ND1 HIS A 82 -5.505 8.926 -0.256 1.00 21.31 N ATOM 1043 CD2 HIS A 82 -3.837 10.264 0.194 1.00 30.00 C ATOM 1044 CE1 HIS A 82 -5.731 9.459 0.938 1.00 2.43 C ATOM 1045 NE2 HIS A 82 -4.739 10.268 1.230 1.00 22.11 N ATOM 0 H HIS A 82 -2.619 8.252 -4.126 1.00 31.32 H new ATOM 0 HA HIS A 82 -2.213 10.467 -2.453 1.00 22.30 H new ATOM 0 HB2 HIS A 82 -4.383 9.366 -2.880 1.00 60.34 H new ATOM 0 HB3 HIS A 82 -3.811 7.883 -2.142 1.00 60.34 H new ATOM 0 HD2 HIS A 82 -2.919 10.831 0.143 1.00 30.00 H new ATOM 0 HE1 HIS A 82 -6.588 9.261 1.565 1.00 2.43 H new ATOM 0 HE2 HIS A 82 -4.652 10.812 2.088 1.00 22.11 H new ATOM 1053 N CYS A 83 -1.169 7.596 -1.205 1.00 54.45 N ATOM 1054 CA CYS A 83 -0.396 7.016 -0.137 1.00 22.11 C ATOM 1055 C CYS A 83 1.069 7.360 -0.274 1.00 0.32 C ATOM 1056 O CYS A 83 1.708 7.769 0.696 1.00 42.00 O ATOM 1057 CB CYS A 83 -0.577 5.513 -0.124 1.00 62.41 C ATOM 1058 SG CYS A 83 -2.304 4.980 0.038 1.00 71.22 S ATOM 0 H CYS A 83 -1.541 6.922 -1.874 1.00 54.45 H new ATOM 0 HA CYS A 83 -0.754 7.431 0.805 1.00 22.11 H new ATOM 0 HB2 CYS A 83 -0.165 5.100 -1.044 1.00 62.41 H new ATOM 0 HB3 CYS A 83 0.001 5.095 0.700 1.00 62.41 H new ATOM 0 HG CYS A 83 -2.344 3.699 0.255 1.00 71.22 H new ATOM 1063 N ILE A 84 1.599 7.213 -1.486 1.00 0.21 N ATOM 1064 CA ILE A 84 3.008 7.451 -1.706 1.00 73.30 C ATOM 1065 C ILE A 84 3.351 8.925 -1.478 1.00 41.04 C ATOM 1066 O ILE A 84 4.384 9.234 -0.920 1.00 22.45 O ATOM 1067 CB ILE A 84 3.505 6.966 -3.101 1.00 2.43 C ATOM 1068 CG1 ILE A 84 5.026 6.945 -3.149 1.00 1.11 C ATOM 1069 CG2 ILE A 84 2.972 7.832 -4.220 1.00 3.00 C ATOM 1070 CD1 ILE A 84 5.662 5.920 -2.238 1.00 23.22 C ATOM 0 H ILE A 84 1.075 6.934 -2.316 1.00 0.21 H new ATOM 0 HA ILE A 84 3.542 6.848 -0.971 1.00 73.30 H new ATOM 0 HB ILE A 84 3.124 5.955 -3.245 1.00 2.43 H new ATOM 0 HG12 ILE A 84 5.343 6.750 -4.173 1.00 1.11 H new ATOM 0 HG13 ILE A 84 5.400 7.933 -2.882 1.00 1.11 H new ATOM 0 HG21 ILE A 84 3.342 7.460 -5.176 1.00 3.00 H new ATOM 0 HG22 ILE A 84 1.882 7.802 -4.216 1.00 3.00 H new ATOM 0 HG23 ILE A 84 3.307 8.859 -4.076 1.00 3.00 H new ATOM 0 HD11 ILE A 84 6.747 5.972 -2.333 1.00 23.22 H new ATOM 0 HD12 ILE A 84 5.378 6.125 -1.206 1.00 23.22 H new ATOM 0 HD13 ILE A 84 5.320 4.923 -2.517 1.00 23.22 H new ATOM 1082 N SER A 85 2.463 9.826 -1.885 1.00 54.31 N ATOM 1083 CA SER A 85 2.702 11.249 -1.688 1.00 21.43 C ATOM 1084 C SER A 85 2.834 11.587 -0.206 1.00 64.33 C ATOM 1085 O SER A 85 3.737 12.316 0.186 1.00 75.03 O ATOM 1086 CB SER A 85 1.609 12.093 -2.337 1.00 54.22 C ATOM 1087 OG SER A 85 1.581 11.882 -3.735 1.00 61.43 O ATOM 0 H SER A 85 1.582 9.599 -2.347 1.00 54.31 H new ATOM 0 HA SER A 85 3.646 11.490 -2.176 1.00 21.43 H new ATOM 0 HB2 SER A 85 0.641 11.838 -1.906 1.00 54.22 H new ATOM 0 HB3 SER A 85 1.784 13.148 -2.126 1.00 54.22 H new ATOM 0 HG SER A 85 0.847 11.273 -3.959 1.00 61.43 H new ATOM 1093 N ARG A 86 1.945 11.024 0.612 1.00 31.45 N ATOM 1094 CA ARG A 86 1.978 11.241 2.062 1.00 75.14 C ATOM 1095 C ARG A 86 3.260 10.638 2.623 1.00 10.43 C ATOM 1096 O ARG A 86 3.940 11.223 3.492 1.00 20.11 O ATOM 1097 CB ARG A 86 0.769 10.557 2.712 1.00 43.33 C ATOM 1098 CG ARG A 86 -0.574 11.088 2.243 1.00 40.04 C ATOM 1099 CD ARG A 86 -0.799 12.525 2.656 1.00 53.14 C ATOM 1100 NE ARG A 86 -2.021 13.071 2.065 1.00 1.04 N ATOM 1101 CZ ARG A 86 -3.081 13.495 2.752 1.00 54.40 C ATOM 1102 NH1 ARG A 86 -3.116 13.388 4.080 1.00 42.43 N ATOM 1103 NH2 ARG A 86 -4.120 14.012 2.099 1.00 64.41 N ATOM 0 H ARG A 86 1.191 10.413 0.297 1.00 31.45 H new ATOM 0 HA ARG A 86 1.945 12.310 2.274 1.00 75.14 H new ATOM 0 HB2 ARG A 86 0.816 9.488 2.505 1.00 43.33 H new ATOM 0 HB3 ARG A 86 0.836 10.676 3.793 1.00 43.33 H new ATOM 0 HG2 ARG A 86 -0.634 11.011 1.157 1.00 40.04 H new ATOM 0 HG3 ARG A 86 -1.371 10.466 2.651 1.00 40.04 H new ATOM 0 HD2 ARG A 86 -0.861 12.586 3.743 1.00 53.14 H new ATOM 0 HD3 ARG A 86 0.055 13.130 2.351 1.00 53.14 H new ATOM 0 HE ARG A 86 -2.065 13.132 1.048 1.00 1.04 H new ATOM 0 HH11 ARG A 86 -2.327 12.979 4.580 1.00 42.43 H new ATOM 0 HH12 ARG A 86 -3.932 13.716 4.597 1.00 42.43 H new ATOM 0 HH21 ARG A 86 -4.100 14.081 1.082 1.00 64.41 H new ATOM 0 HH22 ARG A 86 -4.936 14.339 2.616 1.00 64.41 H new ATOM 1117 N TRP A 87 3.596 9.478 2.083 1.00 2.02 N ATOM 1118 CA TRP A 87 4.780 8.762 2.453 1.00 45.01 C ATOM 1119 C TRP A 87 6.013 9.610 2.176 1.00 20.34 C ATOM 1120 O TRP A 87 6.857 9.785 3.026 1.00 43.54 O ATOM 1121 CB TRP A 87 4.837 7.462 1.645 1.00 12.12 C ATOM 1122 CG TRP A 87 6.092 6.698 1.813 1.00 13.05 C ATOM 1123 CD1 TRP A 87 7.127 6.618 0.927 1.00 45.30 C ATOM 1124 CD2 TRP A 87 6.449 5.898 2.933 1.00 31.41 C ATOM 1125 NE1 TRP A 87 8.106 5.820 1.441 1.00 14.22 N ATOM 1126 CE2 TRP A 87 7.719 5.369 2.675 1.00 52.22 C ATOM 1127 CE3 TRP A 87 5.819 5.589 4.137 1.00 14.34 C ATOM 1128 CZ2 TRP A 87 8.374 4.531 3.574 1.00 11.02 C ATOM 1129 CZ3 TRP A 87 6.469 4.760 5.033 1.00 62.33 C ATOM 1130 CH2 TRP A 87 7.738 4.245 4.749 1.00 40.13 C ATOM 0 H TRP A 87 3.039 9.011 1.367 1.00 2.02 H new ATOM 0 HA TRP A 87 4.757 8.533 3.518 1.00 45.01 H new ATOM 0 HB2 TRP A 87 3.998 6.830 1.936 1.00 12.12 H new ATOM 0 HB3 TRP A 87 4.707 7.698 0.589 1.00 12.12 H new ATOM 0 HD1 TRP A 87 7.165 7.111 -0.033 1.00 45.30 H new ATOM 0 HE1 TRP A 87 8.987 5.595 0.979 1.00 14.22 H new ATOM 0 HE3 TRP A 87 4.842 5.989 4.366 1.00 14.34 H new ATOM 0 HZ2 TRP A 87 9.348 4.122 3.351 1.00 11.02 H new ATOM 0 HZ3 TRP A 87 5.989 4.506 5.967 1.00 62.33 H new ATOM 0 HH2 TRP A 87 8.225 3.608 5.473 1.00 40.13 H new ATOM 1141 N LEU A 88 6.059 10.160 0.991 1.00 2.31 N ATOM 1142 CA LEU A 88 7.165 10.966 0.512 1.00 34.20 C ATOM 1143 C LEU A 88 7.306 12.271 1.262 1.00 2.55 C ATOM 1144 O LEU A 88 8.395 12.861 1.304 1.00 1.05 O ATOM 1145 CB LEU A 88 7.003 11.186 -0.967 1.00 35.35 C ATOM 1146 CG LEU A 88 7.109 9.920 -1.788 1.00 2.35 C ATOM 1147 CD1 LEU A 88 6.684 10.179 -3.199 1.00 31.41 C ATOM 1148 CD2 LEU A 88 8.526 9.357 -1.727 1.00 34.10 C ATOM 0 H LEU A 88 5.308 10.060 0.308 1.00 2.31 H new ATOM 0 HA LEU A 88 8.092 10.425 0.699 1.00 34.20 H new ATOM 0 HB2 LEU A 88 6.033 11.648 -1.152 1.00 35.35 H new ATOM 0 HB3 LEU A 88 7.762 11.892 -1.305 1.00 35.35 H new ATOM 0 HG LEU A 88 6.438 9.171 -1.367 1.00 2.35 H new ATOM 0 HD11 LEU A 88 6.765 9.259 -3.778 1.00 31.41 H new ATOM 0 HD12 LEU A 88 5.650 10.524 -3.210 1.00 31.41 H new ATOM 0 HD13 LEU A 88 7.326 10.942 -3.638 1.00 31.41 H new ATOM 0 HD21 LEU A 88 8.582 8.447 -2.324 1.00 34.10 H new ATOM 0 HD22 LEU A 88 9.227 10.093 -2.121 1.00 34.10 H new ATOM 0 HD23 LEU A 88 8.783 9.129 -0.692 1.00 34.10 H new ATOM 1160 N LYS A 89 6.213 12.746 1.823 1.00 62.52 N ATOM 1161 CA LYS A 89 6.254 13.941 2.638 1.00 1.34 C ATOM 1162 C LYS A 89 7.099 13.693 3.875 1.00 64.34 C ATOM 1163 O LYS A 89 7.839 14.570 4.318 1.00 31.10 O ATOM 1164 CB LYS A 89 4.854 14.395 3.036 1.00 75.03 C ATOM 1165 CG LYS A 89 3.981 14.764 1.855 1.00 11.42 C ATOM 1166 CD LYS A 89 4.557 15.918 1.061 1.00 4.42 C ATOM 1167 CE LYS A 89 3.693 16.235 -0.148 1.00 65.13 C ATOM 1168 NZ LYS A 89 4.245 17.356 -0.936 1.00 63.41 N ATOM 0 H LYS A 89 5.289 12.324 1.730 1.00 62.52 H new ATOM 0 HA LYS A 89 6.704 14.739 2.047 1.00 1.34 H new ATOM 0 HB2 LYS A 89 4.369 13.599 3.601 1.00 75.03 H new ATOM 0 HB3 LYS A 89 4.935 15.255 3.701 1.00 75.03 H new ATOM 0 HG2 LYS A 89 3.867 13.897 1.204 1.00 11.42 H new ATOM 0 HG3 LYS A 89 2.985 15.029 2.210 1.00 11.42 H new ATOM 0 HD2 LYS A 89 4.634 16.799 1.698 1.00 4.42 H new ATOM 0 HD3 LYS A 89 5.567 15.671 0.735 1.00 4.42 H new ATOM 0 HE2 LYS A 89 3.613 15.351 -0.780 1.00 65.13 H new ATOM 0 HE3 LYS A 89 2.684 16.484 0.181 1.00 65.13 H new ATOM 0 HZ1 LYS A 89 3.629 17.543 -1.752 1.00 63.41 H new ATOM 0 HZ2 LYS A 89 4.298 18.207 -0.340 1.00 63.41 H new ATOM 0 HZ3 LYS A 89 5.198 17.109 -1.271 1.00 63.41 H new ATOM 1182 N THR A 90 6.996 12.493 4.427 1.00 22.15 N ATOM 1183 CA THR A 90 7.764 12.169 5.614 1.00 50.13 C ATOM 1184 C THR A 90 8.979 11.220 5.336 1.00 51.40 C ATOM 1185 O THR A 90 9.835 11.027 6.197 1.00 63.14 O ATOM 1186 CB THR A 90 6.845 11.609 6.740 1.00 74.30 C ATOM 1187 OG1 THR A 90 7.575 11.429 7.965 1.00 55.13 O ATOM 1188 CG2 THR A 90 6.200 10.292 6.327 1.00 43.42 C ATOM 0 H THR A 90 6.400 11.742 4.079 1.00 22.15 H new ATOM 0 HA THR A 90 8.199 13.107 5.959 1.00 50.13 H new ATOM 0 HB THR A 90 6.058 12.344 6.905 1.00 74.30 H new ATOM 0 HG1 THR A 90 8.516 11.245 7.761 1.00 55.13 H new ATOM 0 HG21 THR A 90 5.565 9.929 7.135 1.00 43.42 H new ATOM 0 HG22 THR A 90 5.596 10.447 5.433 1.00 43.42 H new ATOM 0 HG23 THR A 90 6.977 9.557 6.117 1.00 43.42 H new ATOM 1196 N ARG A 91 9.055 10.652 4.138 1.00 21.43 N ATOM 1197 CA ARG A 91 10.137 9.714 3.783 1.00 21.21 C ATOM 1198 C ARG A 91 10.783 10.112 2.464 1.00 1.34 C ATOM 1199 O ARG A 91 10.138 10.675 1.583 1.00 45.31 O ATOM 1200 CB ARG A 91 9.603 8.291 3.636 1.00 21.34 C ATOM 1201 CG ARG A 91 8.993 7.683 4.888 1.00 65.04 C ATOM 1202 CD ARG A 91 10.028 7.367 5.948 1.00 61.20 C ATOM 1203 NE ARG A 91 9.393 6.842 7.153 1.00 50.23 N ATOM 1204 CZ ARG A 91 9.996 6.133 8.100 1.00 41.12 C ATOM 1205 NH1 ARG A 91 11.285 5.824 7.995 1.00 13.11 N ATOM 1206 NH2 ARG A 91 9.299 5.725 9.148 1.00 52.04 N ATOM 0 H ARG A 91 8.384 10.819 3.388 1.00 21.43 H new ATOM 0 HA ARG A 91 10.871 9.753 4.588 1.00 21.21 H new ATOM 0 HB2 ARG A 91 8.850 8.285 2.848 1.00 21.34 H new ATOM 0 HB3 ARG A 91 10.419 7.649 3.303 1.00 21.34 H new ATOM 0 HG2 ARG A 91 8.256 8.372 5.300 1.00 65.04 H new ATOM 0 HG3 ARG A 91 8.461 6.770 4.621 1.00 65.04 H new ATOM 0 HD2 ARG A 91 10.741 6.639 5.561 1.00 61.20 H new ATOM 0 HD3 ARG A 91 10.592 8.267 6.192 1.00 61.20 H new ATOM 0 HE ARG A 91 8.400 7.037 7.278 1.00 50.23 H new ATOM 0 HH11 ARG A 91 11.819 6.132 7.182 1.00 13.11 H new ATOM 0 HH12 ARG A 91 11.740 5.279 8.727 1.00 13.11 H new ATOM 0 HH21 ARG A 91 8.308 5.956 9.223 1.00 52.04 H new ATOM 0 HH22 ARG A 91 9.752 5.180 9.881 1.00 52.04 H new ATOM 1220 N GLN A 92 12.055 9.811 2.337 1.00 44.42 N ATOM 1221 CA GLN A 92 12.796 10.111 1.125 1.00 55.54 C ATOM 1222 C GLN A 92 13.065 8.848 0.322 1.00 43.51 C ATOM 1223 O GLN A 92 13.714 8.888 -0.725 1.00 32.21 O ATOM 1224 CB GLN A 92 14.131 10.776 1.460 1.00 43.42 C ATOM 1225 CG GLN A 92 14.046 12.177 2.046 1.00 61.33 C ATOM 1226 CD GLN A 92 13.707 12.183 3.525 1.00 13.41 C ATOM 1227 OE1 GLN A 92 12.540 12.273 3.921 1.00 44.53 O ATOM 1228 NE2 GLN A 92 14.720 12.075 4.352 1.00 73.15 N ATOM 0 H GLN A 92 12.606 9.354 3.064 1.00 44.42 H new ATOM 0 HA GLN A 92 12.186 10.791 0.531 1.00 55.54 H new ATOM 0 HB2 GLN A 92 14.665 10.140 2.166 1.00 43.42 H new ATOM 0 HB3 GLN A 92 14.732 10.819 0.552 1.00 43.42 H new ATOM 0 HG2 GLN A 92 14.998 12.686 1.895 1.00 61.33 H new ATOM 0 HG3 GLN A 92 13.291 12.746 1.504 1.00 61.33 H new ATOM 0 HE21 GLN A 92 15.670 12.003 3.988 1.00 73.15 H new ATOM 0 HE22 GLN A 92 14.557 12.063 5.359 1.00 73.15 H new ATOM 1237 N VAL A 93 12.583 7.739 0.821 1.00 53.44 N ATOM 1238 CA VAL A 93 12.883 6.437 0.249 1.00 23.32 C ATOM 1239 C VAL A 93 11.639 5.576 0.109 1.00 3.11 C ATOM 1240 O VAL A 93 10.637 5.827 0.760 1.00 62.13 O ATOM 1241 CB VAL A 93 13.919 5.676 1.108 1.00 10.22 C ATOM 1242 CG1 VAL A 93 15.283 6.339 1.015 1.00 35.13 C ATOM 1243 CG2 VAL A 93 13.461 5.642 2.562 1.00 11.44 C ATOM 0 H VAL A 93 11.970 7.705 1.636 1.00 53.44 H new ATOM 0 HA VAL A 93 13.294 6.626 -0.743 1.00 23.32 H new ATOM 0 HB VAL A 93 14.001 4.657 0.729 1.00 10.22 H new ATOM 0 HG11 VAL A 93 15.998 5.788 1.627 1.00 35.13 H new ATOM 0 HG12 VAL A 93 15.617 6.339 -0.022 1.00 35.13 H new ATOM 0 HG13 VAL A 93 15.214 7.366 1.374 1.00 35.13 H new ATOM 0 HG21 VAL A 93 14.195 5.104 3.162 1.00 11.44 H new ATOM 0 HG22 VAL A 93 13.362 6.661 2.936 1.00 11.44 H new ATOM 0 HG23 VAL A 93 12.498 5.136 2.628 1.00 11.44 H new ATOM 1253 N CYS A 94 11.714 4.580 -0.765 1.00 70.41 N ATOM 1254 CA CYS A 94 10.678 3.574 -0.905 1.00 31.45 C ATOM 1255 C CYS A 94 10.494 2.825 0.406 1.00 41.25 C ATOM 1256 O CYS A 94 11.471 2.536 1.098 1.00 50.20 O ATOM 1257 CB CYS A 94 11.088 2.539 -1.947 1.00 54.44 C ATOM 1258 SG CYS A 94 11.316 3.135 -3.646 1.00 71.52 S ATOM 0 H CYS A 94 12.502 4.450 -1.399 1.00 70.41 H new ATOM 0 HA CYS A 94 9.760 4.083 -1.198 1.00 31.45 H new ATOM 0 HB2 CYS A 94 12.021 2.079 -1.620 1.00 54.44 H new ATOM 0 HB3 CYS A 94 10.333 1.753 -1.961 1.00 54.44 H new ATOM 0 HG CYS A 94 11.818 2.184 -4.376 1.00 71.52 H new ATOM 1263 N PRO A 95 9.256 2.472 0.742 1.00 34.00 N ATOM 1264 CA PRO A 95 8.962 1.680 1.939 1.00 50.51 C ATOM 1265 C PRO A 95 9.488 0.262 1.790 1.00 1.03 C ATOM 1266 O PRO A 95 9.755 -0.433 2.763 1.00 22.23 O ATOM 1267 CB PRO A 95 7.431 1.689 2.007 1.00 30.25 C ATOM 1268 CG PRO A 95 6.986 1.931 0.608 1.00 70.43 C ATOM 1269 CD PRO A 95 8.042 2.794 -0.029 1.00 44.42 C ATOM 0 HA PRO A 95 9.429 2.080 2.839 1.00 50.51 H new ATOM 0 HB2 PRO A 95 7.047 0.742 2.385 1.00 30.25 H new ATOM 0 HB3 PRO A 95 7.070 2.469 2.677 1.00 30.25 H new ATOM 0 HG2 PRO A 95 6.874 0.991 0.068 1.00 70.43 H new ATOM 0 HG3 PRO A 95 6.015 2.427 0.589 1.00 70.43 H new ATOM 0 HD2 PRO A 95 8.165 2.563 -1.087 1.00 44.42 H new ATOM 0 HD3 PRO A 95 7.791 3.853 0.040 1.00 44.42 H new ATOM 1277 N LEU A 96 9.645 -0.144 0.545 1.00 12.12 N ATOM 1278 CA LEU A 96 10.083 -1.488 0.228 1.00 74.25 C ATOM 1279 C LEU A 96 11.555 -1.474 -0.149 1.00 70.10 C ATOM 1280 O LEU A 96 12.355 -2.205 0.419 1.00 55.44 O ATOM 1281 CB LEU A 96 9.263 -2.025 -0.944 1.00 3.23 C ATOM 1282 CG LEU A 96 7.743 -1.984 -0.799 1.00 55.23 C ATOM 1283 CD1 LEU A 96 7.081 -2.551 -2.043 1.00 33.53 C ATOM 1284 CD2 LEU A 96 7.288 -2.720 0.445 1.00 13.45 C ATOM 0 H LEU A 96 9.474 0.445 -0.270 1.00 12.12 H new ATOM 0 HA LEU A 96 9.941 -2.128 1.099 1.00 74.25 H new ATOM 0 HB2 LEU A 96 9.534 -1.459 -1.835 1.00 3.23 H new ATOM 0 HB3 LEU A 96 9.559 -3.059 -1.120 1.00 3.23 H new ATOM 0 HG LEU A 96 7.439 -0.943 -0.690 1.00 55.23 H new ATOM 0 HD11 LEU A 96 5.998 -2.516 -1.927 1.00 33.53 H new ATOM 0 HD12 LEU A 96 7.372 -1.960 -2.911 1.00 33.53 H new ATOM 0 HD13 LEU A 96 7.398 -3.584 -2.185 1.00 33.53 H new ATOM 0 HD21 LEU A 96 6.202 -2.672 0.519 1.00 13.45 H new ATOM 0 HD22 LEU A 96 7.602 -3.762 0.387 1.00 13.45 H new ATOM 0 HD23 LEU A 96 7.732 -2.256 1.325 1.00 13.45 H new ATOM 1296 N ASP A 97 11.897 -0.628 -1.122 1.00 62.04 N ATOM 1297 CA ASP A 97 13.279 -0.552 -1.662 1.00 74.45 C ATOM 1298 C ASP A 97 14.249 0.055 -0.676 1.00 33.25 C ATOM 1299 O ASP A 97 15.416 -0.328 -0.634 1.00 42.30 O ATOM 1300 CB ASP A 97 13.341 0.274 -2.945 1.00 45.14 C ATOM 1301 CG ASP A 97 13.020 -0.473 -4.202 1.00 72.25 C ATOM 1302 OD1 ASP A 97 13.180 -1.710 -4.249 1.00 70.22 O ATOM 1303 OD2 ASP A 97 12.545 0.188 -5.159 1.00 21.14 O ATOM 0 H ASP A 97 11.243 0.020 -1.561 1.00 62.04 H new ATOM 0 HA ASP A 97 13.565 -1.584 -1.866 1.00 74.45 H new ATOM 0 HB2 ASP A 97 12.649 1.111 -2.853 1.00 45.14 H new ATOM 0 HB3 ASP A 97 14.342 0.696 -3.038 1.00 45.14 H new ATOM 1308 N ASN A 98 13.761 1.014 0.108 1.00 35.04 N ATOM 1309 CA ASN A 98 14.620 1.858 0.947 1.00 30.41 C ATOM 1310 C ASN A 98 15.600 2.622 0.057 1.00 11.25 C ATOM 1311 O ASN A 98 16.736 2.893 0.424 1.00 72.21 O ATOM 1312 CB ASN A 98 15.353 1.040 2.020 1.00 11.31 C ATOM 1313 CG ASN A 98 14.413 0.528 3.095 1.00 50.22 C ATOM 1314 OD1 ASN A 98 14.096 1.246 4.046 1.00 4.53 O ATOM 1315 ND2 ASN A 98 13.965 -0.710 2.961 1.00 24.22 N ATOM 0 H ASN A 98 12.767 1.230 0.182 1.00 35.04 H new ATOM 0 HA ASN A 98 13.994 2.572 1.482 1.00 30.41 H new ATOM 0 HB2 ASN A 98 15.857 0.196 1.549 1.00 11.31 H new ATOM 0 HB3 ASN A 98 16.125 1.657 2.479 1.00 11.31 H new ATOM 0 HD21 ASN A 98 13.334 -1.102 3.659 1.00 24.22 H new ATOM 0 HD22 ASN A 98 14.251 -1.272 2.159 1.00 24.22 H new ATOM 1322 N ARG A 99 15.100 2.982 -1.112 1.00 42.13 N ATOM 1323 CA ARG A 99 15.835 3.716 -2.131 1.00 44.02 C ATOM 1324 C ARG A 99 15.103 4.986 -2.426 1.00 52.14 C ATOM 1325 O ARG A 99 13.923 5.079 -2.133 1.00 11.41 O ATOM 1326 CB ARG A 99 15.899 2.911 -3.426 1.00 74.13 C ATOM 1327 CG ARG A 99 16.734 1.658 -3.376 1.00 21.34 C ATOM 1328 CD ARG A 99 18.215 2.000 -3.299 1.00 61.45 C ATOM 1329 NE ARG A 99 19.066 0.840 -3.548 1.00 34.35 N ATOM 1330 CZ ARG A 99 19.449 0.449 -4.773 1.00 2.50 C ATOM 1331 NH1 ARG A 99 18.990 1.089 -5.849 1.00 44.24 N ATOM 1332 NH2 ARG A 99 20.282 -0.570 -4.925 1.00 34.52 N ATOM 0 H ARG A 99 14.142 2.766 -1.388 1.00 42.13 H new ATOM 0 HA ARG A 99 16.843 3.909 -1.765 1.00 44.02 H new ATOM 0 HB2 ARG A 99 14.884 2.638 -3.713 1.00 74.13 H new ATOM 0 HB3 ARG A 99 16.290 3.555 -4.214 1.00 74.13 H new ATOM 0 HG2 ARG A 99 16.449 1.059 -2.511 1.00 21.34 H new ATOM 0 HG3 ARG A 99 16.541 1.051 -4.261 1.00 21.34 H new ATOM 0 HD2 ARG A 99 18.444 2.779 -4.027 1.00 61.45 H new ATOM 0 HD3 ARG A 99 18.440 2.408 -2.314 1.00 61.45 H new ATOM 0 HE ARG A 99 19.387 0.297 -2.746 1.00 34.35 H new ATOM 0 HH11 ARG A 99 18.349 1.875 -5.740 1.00 44.24 H new ATOM 0 HH12 ARG A 99 19.280 0.793 -6.781 1.00 44.24 H new ATOM 0 HH21 ARG A 99 20.638 -1.064 -4.107 1.00 34.52 H new ATOM 0 HH22 ARG A 99 20.568 -0.860 -5.860 1.00 34.52 H new ATOM 1346 N GLU A 100 15.794 5.954 -3.003 1.00 51.15 N ATOM 1347 CA GLU A 100 15.179 7.210 -3.414 1.00 32.21 C ATOM 1348 C GLU A 100 13.979 6.901 -4.302 1.00 24.33 C ATOM 1349 O GLU A 100 14.135 6.320 -5.382 1.00 52.10 O ATOM 1350 CB GLU A 100 16.205 8.025 -4.209 1.00 23.43 C ATOM 1351 CG GLU A 100 15.724 9.386 -4.683 1.00 70.34 C ATOM 1352 CD GLU A 100 15.512 10.363 -3.554 1.00 0.12 C ATOM 1353 OE1 GLU A 100 16.512 10.807 -2.953 1.00 73.04 O ATOM 1354 OE2 GLU A 100 14.356 10.696 -3.263 1.00 53.42 O ATOM 0 H GLU A 100 16.793 5.895 -3.200 1.00 51.15 H new ATOM 0 HA GLU A 100 14.855 7.777 -2.541 1.00 32.21 H new ATOM 0 HB2 GLU A 100 17.091 8.166 -3.590 1.00 23.43 H new ATOM 0 HB3 GLU A 100 16.512 7.443 -5.078 1.00 23.43 H new ATOM 0 HG2 GLU A 100 16.452 9.799 -5.382 1.00 70.34 H new ATOM 0 HG3 GLU A 100 14.790 9.264 -5.231 1.00 70.34 H new ATOM 1361 N TRP A 101 12.792 7.262 -3.855 1.00 21.35 N ATOM 1362 CA TRP A 101 11.614 6.992 -4.632 1.00 64.20 C ATOM 1363 C TRP A 101 11.528 7.952 -5.804 1.00 25.11 C ATOM 1364 O TRP A 101 11.695 9.166 -5.640 1.00 43.01 O ATOM 1365 CB TRP A 101 10.332 7.068 -3.771 1.00 42.20 C ATOM 1366 CG TRP A 101 9.097 7.226 -4.609 1.00 31.05 C ATOM 1367 CD1 TRP A 101 8.555 8.393 -5.035 1.00 70.51 C ATOM 1368 CD2 TRP A 101 8.273 6.195 -5.143 1.00 41.32 C ATOM 1369 NE1 TRP A 101 7.457 8.161 -5.800 1.00 62.51 N ATOM 1370 CE2 TRP A 101 7.251 6.825 -5.882 1.00 72.10 C ATOM 1371 CE3 TRP A 101 8.299 4.818 -5.071 1.00 62.32 C ATOM 1372 CZ2 TRP A 101 6.275 6.121 -6.551 1.00 44.12 C ATOM 1373 CZ3 TRP A 101 7.312 4.110 -5.728 1.00 51.24 C ATOM 1374 CH2 TRP A 101 6.313 4.769 -6.458 1.00 2.41 C ATOM 0 H TRP A 101 12.626 7.737 -2.968 1.00 21.35 H new ATOM 0 HA TRP A 101 11.691 5.974 -5.013 1.00 64.20 H new ATOM 0 HB2 TRP A 101 10.247 6.164 -3.168 1.00 42.20 H new ATOM 0 HB3 TRP A 101 10.410 7.907 -3.079 1.00 42.20 H new ATOM 0 HD1 TRP A 101 8.943 9.373 -4.799 1.00 70.51 H new ATOM 0 HE1 TRP A 101 6.881 8.877 -6.242 1.00 62.51 H new ATOM 0 HE3 TRP A 101 9.071 4.307 -4.515 1.00 62.32 H new ATOM 0 HZ2 TRP A 101 5.512 6.624 -7.125 1.00 44.12 H new ATOM 0 HZ3 TRP A 101 7.310 3.031 -5.679 1.00 51.24 H new ATOM 0 HH2 TRP A 101 5.555 4.185 -6.959 1.00 2.41 H new ATOM 1385 N GLU A 102 11.258 7.414 -6.970 1.00 1.21 N ATOM 1386 CA GLU A 102 11.095 8.207 -8.161 1.00 54.12 C ATOM 1387 C GLU A 102 9.799 7.834 -8.857 1.00 24.24 C ATOM 1388 O GLU A 102 9.406 6.660 -8.877 1.00 1.34 O ATOM 1389 CB GLU A 102 12.265 7.988 -9.112 1.00 21.41 C ATOM 1390 CG GLU A 102 13.602 8.463 -8.571 1.00 2.43 C ATOM 1391 CD GLU A 102 14.710 8.284 -9.570 1.00 21.22 C ATOM 1392 OE1 GLU A 102 14.924 9.203 -10.385 1.00 14.55 O ATOM 1393 OE2 GLU A 102 15.381 7.232 -9.549 1.00 23.34 O ATOM 0 H GLU A 102 11.145 6.411 -7.118 1.00 1.21 H new ATOM 0 HA GLU A 102 11.065 9.258 -7.875 1.00 54.12 H new ATOM 0 HB2 GLU A 102 12.336 6.925 -9.344 1.00 21.41 H new ATOM 0 HB3 GLU A 102 12.060 8.506 -10.049 1.00 21.41 H new ATOM 0 HG2 GLU A 102 13.528 9.515 -8.296 1.00 2.43 H new ATOM 0 HG3 GLU A 102 13.841 7.912 -7.662 1.00 2.43 H new ATOM 1400 N PHE A 103 9.152 8.816 -9.453 1.00 51.42 N ATOM 1401 CA PHE A 103 7.890 8.600 -10.126 1.00 64.52 C ATOM 1402 C PHE A 103 8.122 8.259 -11.575 1.00 34.51 C ATOM 1403 O PHE A 103 8.635 9.077 -12.342 1.00 4.30 O ATOM 1404 CB PHE A 103 7.007 9.852 -10.066 1.00 2.43 C ATOM 1405 CG PHE A 103 6.433 10.177 -8.724 1.00 54.45 C ATOM 1406 CD1 PHE A 103 5.244 9.604 -8.319 1.00 63.52 C ATOM 1407 CD2 PHE A 103 7.065 11.064 -7.884 1.00 34.34 C ATOM 1408 CE1 PHE A 103 4.692 9.910 -7.093 1.00 54.42 C ATOM 1409 CE2 PHE A 103 6.524 11.383 -6.660 1.00 32.54 C ATOM 1410 CZ PHE A 103 5.331 10.803 -6.261 1.00 75.34 C ATOM 0 H PHE A 103 9.485 9.780 -9.484 1.00 51.42 H new ATOM 0 HA PHE A 103 7.389 7.777 -9.617 1.00 64.52 H new ATOM 0 HB2 PHE A 103 7.594 10.705 -10.406 1.00 2.43 H new ATOM 0 HB3 PHE A 103 6.186 9.729 -10.772 1.00 2.43 H new ATOM 0 HD1 PHE A 103 4.739 8.907 -8.971 1.00 63.52 H new ATOM 0 HD2 PHE A 103 7.997 11.516 -8.189 1.00 34.34 H new ATOM 0 HE1 PHE A 103 3.763 9.452 -6.786 1.00 54.42 H new ATOM 0 HE2 PHE A 103 7.028 12.084 -6.012 1.00 32.54 H new ATOM 0 HZ PHE A 103 4.903 11.050 -5.301 1.00 75.34 H new ATOM 1420 N GLN A 104 7.764 7.045 -11.941 1.00 33.25 N ATOM 1421 CA GLN A 104 7.795 6.612 -13.328 1.00 40.22 C ATOM 1422 C GLN A 104 6.715 7.366 -14.087 1.00 43.44 C ATOM 1423 O GLN A 104 6.922 7.860 -15.196 1.00 22.10 O ATOM 1424 CB GLN A 104 7.516 5.108 -13.385 1.00 72.32 C ATOM 1425 CG GLN A 104 7.512 4.505 -14.771 1.00 33.24 C ATOM 1426 CD GLN A 104 7.168 3.032 -14.750 1.00 32.32 C ATOM 1427 OE1 GLN A 104 6.003 2.661 -14.827 1.00 61.13 O ATOM 1428 NE2 GLN A 104 8.167 2.188 -14.641 1.00 13.42 N ATOM 0 H GLN A 104 7.443 6.330 -11.288 1.00 33.25 H new ATOM 0 HA GLN A 104 8.769 6.813 -13.773 1.00 40.22 H new ATOM 0 HB2 GLN A 104 8.266 4.593 -12.784 1.00 72.32 H new ATOM 0 HB3 GLN A 104 6.549 4.916 -12.920 1.00 72.32 H new ATOM 0 HG2 GLN A 104 6.793 5.036 -15.395 1.00 33.24 H new ATOM 0 HG3 GLN A 104 8.492 4.641 -15.228 1.00 33.24 H new ATOM 0 HE21 GLN A 104 9.124 2.536 -14.579 1.00 13.42 H new ATOM 0 HE22 GLN A 104 7.987 1.184 -14.618 1.00 13.42 H new