USER MOD reduce.3.24.130724 H: found=0, std=0, add=433, rem=0, adj=13 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 -99:sc= 1.57 USER MOD Set 1.2: A 77 HIS :FLIP no HE2:sc= -3.33! C(o=-3.2!,f=-1.3!) USER MOD Set 1.3: A 94 CYS SG : rot 157:sc= 0.462 USER MOD Set 2.1: A 42 CYS SG : rot 29:sc= 1.3 USER MOD Set 2.2: A 45 CYS SG : rot -66:sc= -0.475! USER MOD Set 2.3: A 53 CYS SG : rot -63:sc= 1.09 USER MOD Set 2.4: A 56 CYS SG : rot 157:sc= -2.01! USER MOD Set 2.5: A 68 CYS SG : rot 156:sc= 1.41 USER MOD Set 2.6: A 80 HIS : no HD1:sc= 0.409 K(o=0.25,f=-2.6) USER MOD Set 2.7: A 82 HIS : no HE2:sc= -0.449 K(o=0.25,f=-0.81) USER MOD Set 2.8: A 83 CYS SG : rot -168:sc= -1.02 USER MOD Single : A 41 ASN : amide:sc= -1.15 K(o=-1.2,f=-3.7!) USER MOD Single : A 47 ASN : amide:sc= 0.0768 K(o=0.077,f=-2.8!) USER MOD Single : A 48 HIS : no HD1:sc= -0.79 K(o=-0.79,f=-4.1!) USER MOD Single : A 50 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 57 GLN : amide:sc= 0.915 K(o=0.92,f=-1.1) USER MOD Single : A 69 THR OG1 : rot -130:sc= -2.68! USER MOD Single : A 76 ASN : amide:sc= -0.173 K(o=-0.17,f=-1.2) USER MOD Single : A 85 SER OG : rot 72:sc= 1.19 USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 THR OG1 : rot 180:sc= 0 USER MOD Single : A 92 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 98 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 104 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 436 N ASP A 40 1.444 -5.331 -6.454 1.00 31.41 N ATOM 437 CA ASP A 40 0.168 -5.126 -7.113 1.00 41.41 C ATOM 438 C ASP A 40 -0.782 -4.638 -6.041 1.00 22.55 C ATOM 439 O ASP A 40 -2.004 -4.687 -6.168 1.00 24.34 O ATOM 440 CB ASP A 40 -0.344 -6.440 -7.694 1.00 2.10 C ATOM 441 CG ASP A 40 -1.580 -6.288 -8.560 1.00 62.15 C ATOM 442 OD1 ASP A 40 -1.506 -5.626 -9.612 1.00 1.31 O ATOM 443 OD2 ASP A 40 -2.640 -6.862 -8.199 1.00 64.24 O ATOM 0 HA ASP A 40 0.256 -4.413 -7.933 1.00 41.41 H new ATOM 0 HB2 ASP A 40 0.449 -6.898 -8.286 1.00 2.10 H new ATOM 0 HB3 ASP A 40 -0.567 -7.125 -6.876 1.00 2.10 H new ATOM 448 N ASN A 41 -0.192 -4.187 -4.957 1.00 14.35 N ATOM 449 CA ASN A 41 -0.912 -3.626 -3.853 1.00 54.41 C ATOM 450 C ASN A 41 -0.183 -2.402 -3.380 1.00 51.12 C ATOM 451 O ASN A 41 1.010 -2.245 -3.644 1.00 1.33 O ATOM 452 CB ASN A 41 -1.060 -4.633 -2.695 1.00 50.22 C ATOM 453 CG ASN A 41 -1.927 -5.824 -3.056 1.00 52.54 C ATOM 454 OD1 ASN A 41 -3.154 -5.764 -2.963 1.00 54.11 O ATOM 455 ND2 ASN A 41 -1.300 -6.918 -3.446 1.00 41.41 N ATOM 0 H ASN A 41 0.819 -4.203 -4.823 1.00 14.35 H new ATOM 0 HA ASN A 41 -1.917 -3.368 -4.186 1.00 54.41 H new ATOM 0 HB2 ASN A 41 -0.072 -4.986 -2.398 1.00 50.22 H new ATOM 0 HB3 ASN A 41 -1.490 -4.125 -1.831 1.00 50.22 H new ATOM 0 HD21 ASN A 41 -1.833 -7.754 -3.683 1.00 41.41 H new ATOM 0 HD22 ASN A 41 -0.282 -6.927 -3.510 1.00 41.41 H new ATOM 462 N CYS A 42 -0.888 -1.528 -2.733 1.00 52.44 N ATOM 463 CA CYS A 42 -0.281 -0.384 -2.124 1.00 2.41 C ATOM 464 C CYS A 42 0.177 -0.819 -0.763 1.00 44.25 C ATOM 465 O CYS A 42 -0.631 -1.225 0.031 1.00 42.20 O ATOM 466 CB CYS A 42 -1.319 0.718 -1.962 1.00 11.05 C ATOM 467 SG CYS A 42 -0.659 2.337 -1.448 1.00 22.02 S ATOM 0 H CYS A 42 -1.899 -1.586 -2.611 1.00 52.44 H new ATOM 0 HA CYS A 42 0.544 -0.008 -2.729 1.00 2.41 H new ATOM 0 HB2 CYS A 42 -1.845 0.842 -2.909 1.00 11.05 H new ATOM 0 HB3 CYS A 42 -2.057 0.395 -1.228 1.00 11.05 H new ATOM 0 HG CYS A 42 0.561 2.464 -1.878 1.00 22.02 H new ATOM 472 N ALA A 43 1.454 -0.749 -0.498 1.00 60.41 N ATOM 473 CA ALA A 43 1.978 -1.205 0.783 1.00 1.32 C ATOM 474 C ALA A 43 1.541 -0.275 1.884 1.00 33.15 C ATOM 475 O ALA A 43 1.255 -0.683 2.989 1.00 43.30 O ATOM 476 CB ALA A 43 3.494 -1.302 0.741 1.00 4.13 C ATOM 0 H ALA A 43 2.156 -0.384 -1.142 1.00 60.41 H new ATOM 0 HA ALA A 43 1.579 -2.199 0.984 1.00 1.32 H new ATOM 0 HB1 ALA A 43 3.864 -1.644 1.708 1.00 4.13 H new ATOM 0 HB2 ALA A 43 3.792 -2.010 -0.033 1.00 4.13 H new ATOM 0 HB3 ALA A 43 3.915 -0.322 0.518 1.00 4.13 H new ATOM 482 N ILE A 44 1.469 0.979 1.524 1.00 14.34 N ATOM 483 CA ILE A 44 1.345 2.079 2.455 1.00 24.42 C ATOM 484 C ILE A 44 0.010 2.044 3.198 1.00 12.21 C ATOM 485 O ILE A 44 -0.044 2.241 4.404 1.00 21.31 O ATOM 486 CB ILE A 44 1.530 3.390 1.695 1.00 35.23 C ATOM 487 CG1 ILE A 44 2.870 3.318 0.950 1.00 32.31 C ATOM 488 CG2 ILE A 44 1.504 4.582 2.652 1.00 12.25 C ATOM 489 CD1 ILE A 44 3.167 4.502 0.067 1.00 21.02 C ATOM 0 H ILE A 44 1.495 1.276 0.549 1.00 14.34 H new ATOM 0 HA ILE A 44 2.120 1.991 3.217 1.00 24.42 H new ATOM 0 HB ILE A 44 0.714 3.530 0.986 1.00 35.23 H new ATOM 0 HG12 ILE A 44 3.672 3.218 1.682 1.00 32.31 H new ATOM 0 HG13 ILE A 44 2.882 2.415 0.339 1.00 32.31 H new ATOM 0 HG21 ILE A 44 1.638 5.505 2.087 1.00 12.25 H new ATOM 0 HG22 ILE A 44 0.546 4.610 3.172 1.00 12.25 H new ATOM 0 HG23 ILE A 44 2.309 4.482 3.380 1.00 12.25 H new ATOM 0 HD11 ILE A 44 4.133 4.361 -0.417 1.00 21.02 H new ATOM 0 HD12 ILE A 44 2.390 4.593 -0.692 1.00 21.02 H new ATOM 0 HD13 ILE A 44 3.192 5.409 0.671 1.00 21.02 H new ATOM 501 N CYS A 45 -1.057 1.787 2.466 1.00 70.12 N ATOM 502 CA CYS A 45 -2.366 1.587 3.078 1.00 30.14 C ATOM 503 C CYS A 45 -2.607 0.090 3.215 1.00 22.52 C ATOM 504 O CYS A 45 -3.465 -0.367 3.981 1.00 3.22 O ATOM 505 CB CYS A 45 -3.448 2.212 2.193 1.00 73.01 C ATOM 506 SG CYS A 45 -3.471 1.579 0.489 1.00 23.10 S ATOM 0 H CYS A 45 -1.048 1.711 1.449 1.00 70.12 H new ATOM 0 HA CYS A 45 -2.401 2.061 4.059 1.00 30.14 H new ATOM 0 HB2 CYS A 45 -4.422 2.034 2.648 1.00 73.01 H new ATOM 0 HB3 CYS A 45 -3.301 3.292 2.166 1.00 73.01 H new ATOM 0 HG CYS A 45 -2.376 1.929 -0.119 1.00 23.10 H new ATOM 511 N ARG A 46 -1.806 -0.652 2.471 1.00 13.40 N ATOM 512 CA ARG A 46 -1.883 -2.091 2.336 1.00 52.45 C ATOM 513 C ARG A 46 -3.239 -2.532 1.819 1.00 72.44 C ATOM 514 O ARG A 46 -3.940 -3.360 2.415 1.00 12.01 O ATOM 515 CB ARG A 46 -1.385 -2.848 3.567 1.00 45.02 C ATOM 516 CG ARG A 46 -1.211 -4.342 3.355 1.00 13.12 C ATOM 517 CD ARG A 46 -0.529 -4.992 4.543 1.00 1.12 C ATOM 518 NE ARG A 46 -1.310 -4.872 5.774 1.00 52.34 N ATOM 519 CZ ARG A 46 -0.801 -5.002 6.998 1.00 33.12 C ATOM 520 NH1 ARG A 46 0.492 -5.261 7.160 1.00 34.25 N ATOM 521 NH2 ARG A 46 -1.587 -4.867 8.059 1.00 55.54 N ATOM 0 H ARG A 46 -1.050 -0.246 1.920 1.00 13.40 H new ATOM 0 HA ARG A 46 -1.170 -2.379 1.564 1.00 52.45 H new ATOM 0 HB2 ARG A 46 -0.430 -2.424 3.878 1.00 45.02 H new ATOM 0 HB3 ARG A 46 -2.087 -2.688 4.386 1.00 45.02 H new ATOM 0 HG2 ARG A 46 -2.185 -4.804 3.194 1.00 13.12 H new ATOM 0 HG3 ARG A 46 -0.622 -4.517 2.454 1.00 13.12 H new ATOM 0 HD2 ARG A 46 -0.358 -6.047 4.327 1.00 1.12 H new ATOM 0 HD3 ARG A 46 0.449 -4.534 4.691 1.00 1.12 H new ATOM 0 HE ARG A 46 -2.308 -4.676 5.690 1.00 52.34 H new ATOM 0 HH11 ARG A 46 1.098 -5.361 6.346 1.00 34.25 H new ATOM 0 HH12 ARG A 46 0.879 -5.360 8.099 1.00 34.25 H new ATOM 0 HH21 ARG A 46 -2.579 -4.664 7.936 1.00 55.54 H new ATOM 0 HH22 ARG A 46 -1.199 -4.966 8.997 1.00 55.54 H new ATOM 535 N ASN A 47 -3.611 -1.925 0.704 1.00 74.20 N ATOM 536 CA ASN A 47 -4.803 -2.305 -0.031 1.00 34.42 C ATOM 537 C ASN A 47 -4.400 -2.519 -1.487 1.00 62.31 C ATOM 538 O ASN A 47 -3.226 -2.397 -1.810 1.00 13.21 O ATOM 539 CB ASN A 47 -5.905 -1.243 0.089 1.00 12.30 C ATOM 540 CG ASN A 47 -7.280 -1.816 -0.213 1.00 54.24 C ATOM 541 OD1 ASN A 47 -7.548 -2.985 0.060 1.00 43.04 O ATOM 542 ND2 ASN A 47 -8.152 -1.014 -0.766 1.00 42.32 N ATOM 0 H ASN A 47 -3.093 -1.154 0.283 1.00 74.20 H new ATOM 0 HA ASN A 47 -5.218 -3.223 0.386 1.00 34.42 H new ATOM 0 HB2 ASN A 47 -5.899 -0.826 1.096 1.00 12.30 H new ATOM 0 HB3 ASN A 47 -5.695 -0.423 -0.597 1.00 12.30 H new ATOM 0 HD21 ASN A 47 -9.089 -1.352 -0.985 1.00 42.32 H new ATOM 0 HD22 ASN A 47 -7.895 -0.050 -0.979 1.00 42.32 H new ATOM 549 N HIS A 48 -5.344 -2.814 -2.370 1.00 64.12 N ATOM 550 CA HIS A 48 -4.995 -3.197 -3.746 1.00 2.44 C ATOM 551 C HIS A 48 -4.356 -2.035 -4.533 1.00 51.34 C ATOM 552 O HIS A 48 -4.524 -0.855 -4.177 1.00 61.04 O ATOM 553 CB HIS A 48 -6.197 -3.778 -4.497 1.00 52.32 C ATOM 554 CG HIS A 48 -5.788 -4.560 -5.705 1.00 21.20 C ATOM 555 ND1 HIS A 48 -6.196 -4.272 -6.982 1.00 25.31 N ATOM 556 CD2 HIS A 48 -4.979 -5.633 -5.808 1.00 53.42 C ATOM 557 CE1 HIS A 48 -5.648 -5.146 -7.817 1.00 63.34 C ATOM 558 NE2 HIS A 48 -4.911 -5.973 -7.127 1.00 62.02 N ATOM 0 H HIS A 48 -6.344 -2.799 -2.171 1.00 64.12 H new ATOM 0 HA HIS A 48 -4.243 -3.982 -3.666 1.00 2.44 H new ATOM 0 HB2 HIS A 48 -6.765 -4.422 -3.826 1.00 52.32 H new ATOM 0 HB3 HIS A 48 -6.860 -2.967 -4.799 1.00 52.32 H new ATOM 0 HD2 HIS A 48 -4.476 -6.133 -4.994 1.00 53.42 H new ATOM 0 HE1 HIS A 48 -5.788 -5.169 -8.888 1.00 63.34 H new ATOM 0 HE2 HIS A 48 -4.371 -6.748 -7.512 1.00 62.02 H new ATOM 566 N ILE A 49 -3.634 -2.382 -5.611 1.00 10.24 N ATOM 567 CA ILE A 49 -2.815 -1.433 -6.361 1.00 25.23 C ATOM 568 C ILE A 49 -3.586 -0.227 -6.859 1.00 34.44 C ATOM 569 O ILE A 49 -3.181 0.908 -6.643 1.00 43.34 O ATOM 570 CB ILE A 49 -2.108 -2.102 -7.589 1.00 50.24 C ATOM 571 CG1 ILE A 49 -1.315 -1.070 -8.370 1.00 23.43 C ATOM 572 CG2 ILE A 49 -3.095 -2.826 -8.497 1.00 43.40 C ATOM 573 CD1 ILE A 49 -0.274 -0.413 -7.523 1.00 3.12 C ATOM 0 H ILE A 49 -3.606 -3.332 -5.983 1.00 10.24 H new ATOM 0 HA ILE A 49 -2.071 -1.095 -5.640 1.00 25.23 H new ATOM 0 HB ILE A 49 -1.422 -2.854 -7.200 1.00 50.24 H new ATOM 0 HG12 ILE A 49 -0.839 -1.549 -9.225 1.00 23.43 H new ATOM 0 HG13 ILE A 49 -1.993 -0.313 -8.765 1.00 23.43 H new ATOM 0 HG21 ILE A 49 -2.559 -3.274 -9.334 1.00 43.40 H new ATOM 0 HG22 ILE A 49 -3.603 -3.607 -7.932 1.00 43.40 H new ATOM 0 HG23 ILE A 49 -3.830 -2.115 -8.875 1.00 43.40 H new ATOM 0 HD11 ILE A 49 0.271 0.319 -8.119 1.00 3.12 H new ATOM 0 HD12 ILE A 49 -0.753 0.088 -6.682 1.00 3.12 H new ATOM 0 HD13 ILE A 49 0.420 -1.166 -7.149 1.00 3.12 H new ATOM 585 N MET A 50 -4.692 -0.455 -7.476 1.00 12.21 N ATOM 586 CA MET A 50 -5.402 0.619 -8.069 1.00 30.14 C ATOM 587 C MET A 50 -6.860 0.544 -7.692 1.00 55.22 C ATOM 588 O MET A 50 -7.652 -0.138 -8.338 1.00 11.43 O ATOM 589 CB MET A 50 -5.181 0.643 -9.589 1.00 31.23 C ATOM 590 CG MET A 50 -5.964 1.721 -10.314 1.00 72.42 C ATOM 591 SD MET A 50 -5.695 1.736 -12.091 1.00 70.45 S ATOM 592 CE MET A 50 -6.733 3.125 -12.556 1.00 23.31 C ATOM 0 H MET A 50 -5.123 -1.374 -7.582 1.00 12.21 H new ATOM 0 HA MET A 50 -5.017 1.564 -7.686 1.00 30.14 H new ATOM 0 HB2 MET A 50 -4.119 0.785 -9.788 1.00 31.23 H new ATOM 0 HB3 MET A 50 -5.455 -0.328 -10.000 1.00 31.23 H new ATOM 0 HG2 MET A 50 -7.027 1.580 -10.117 1.00 72.42 H new ATOM 0 HG3 MET A 50 -5.690 2.694 -9.906 1.00 72.42 H new ATOM 0 HE1 MET A 50 -6.681 3.273 -13.635 1.00 23.31 H new ATOM 0 HE2 MET A 50 -7.764 2.921 -12.267 1.00 23.31 H new ATOM 0 HE3 MET A 50 -6.385 4.025 -12.049 1.00 23.31 H new ATOM 602 N ASP A 51 -7.179 1.200 -6.600 1.00 40.33 N ATOM 603 CA ASP A 51 -8.530 1.249 -6.063 1.00 33.54 C ATOM 604 C ASP A 51 -8.529 2.288 -4.943 1.00 40.42 C ATOM 605 O ASP A 51 -7.609 3.112 -4.866 1.00 74.54 O ATOM 606 CB ASP A 51 -8.928 -0.136 -5.505 1.00 13.51 C ATOM 607 CG ASP A 51 -10.436 -0.360 -5.448 1.00 71.45 C ATOM 608 OD1 ASP A 51 -11.089 0.157 -4.522 1.00 13.03 O ATOM 609 OD2 ASP A 51 -10.968 -1.082 -6.326 1.00 72.30 O ATOM 0 H ASP A 51 -6.501 1.724 -6.047 1.00 40.33 H new ATOM 0 HA ASP A 51 -9.248 1.516 -6.838 1.00 33.54 H new ATOM 0 HB2 ASP A 51 -8.477 -0.911 -6.124 1.00 13.51 H new ATOM 0 HB3 ASP A 51 -8.514 -0.247 -4.503 1.00 13.51 H new ATOM 614 N LEU A 52 -9.532 2.254 -4.104 1.00 54.23 N ATOM 615 CA LEU A 52 -9.648 3.126 -2.948 1.00 61.34 C ATOM 616 C LEU A 52 -8.677 2.681 -1.844 1.00 5.14 C ATOM 617 O LEU A 52 -8.409 1.487 -1.695 1.00 1.31 O ATOM 618 CB LEU A 52 -11.091 3.068 -2.444 1.00 64.13 C ATOM 619 CG LEU A 52 -12.149 3.670 -3.373 1.00 53.21 C ATOM 620 CD1 LEU A 52 -13.551 3.323 -2.896 1.00 71.40 C ATOM 621 CD2 LEU A 52 -11.990 5.175 -3.411 1.00 2.24 C ATOM 0 H LEU A 52 -10.313 1.606 -4.202 1.00 54.23 H new ATOM 0 HA LEU A 52 -9.393 4.149 -3.226 1.00 61.34 H new ATOM 0 HB2 LEU A 52 -11.349 2.025 -2.259 1.00 64.13 H new ATOM 0 HB3 LEU A 52 -11.141 3.584 -1.485 1.00 64.13 H new ATOM 0 HG LEU A 52 -12.009 3.254 -4.371 1.00 53.21 H new ATOM 0 HD11 LEU A 52 -14.284 3.762 -3.572 1.00 71.40 H new ATOM 0 HD12 LEU A 52 -13.673 2.240 -2.882 1.00 71.40 H new ATOM 0 HD13 LEU A 52 -13.702 3.718 -1.891 1.00 71.40 H new ATOM 0 HD21 LEU A 52 -12.743 5.604 -4.072 1.00 2.24 H new ATOM 0 HD22 LEU A 52 -12.116 5.580 -2.407 1.00 2.24 H new ATOM 0 HD23 LEU A 52 -10.996 5.427 -3.781 1.00 2.24 H new ATOM 633 N CYS A 53 -8.137 3.635 -1.099 1.00 61.32 N ATOM 634 CA CYS A 53 -7.215 3.351 0.004 1.00 63.12 C ATOM 635 C CYS A 53 -8.002 2.979 1.269 1.00 44.33 C ATOM 636 O CYS A 53 -9.193 2.690 1.196 1.00 13.54 O ATOM 637 CB CYS A 53 -6.363 4.593 0.298 1.00 54.21 C ATOM 638 SG CYS A 53 -5.756 5.474 -1.178 1.00 31.23 S ATOM 0 H CYS A 53 -8.322 4.628 -1.238 1.00 61.32 H new ATOM 0 HA CYS A 53 -6.573 2.518 -0.283 1.00 63.12 H new ATOM 0 HB2 CYS A 53 -6.952 5.285 0.900 1.00 54.21 H new ATOM 0 HB3 CYS A 53 -5.507 4.294 0.902 1.00 54.21 H new ATOM 0 HG CYS A 53 -4.960 4.697 -1.850 1.00 31.23 H new ATOM 643 N ILE A 54 -7.309 3.020 2.415 1.00 52.22 N ATOM 644 CA ILE A 54 -7.855 2.712 3.753 1.00 13.23 C ATOM 645 C ILE A 54 -9.236 3.319 4.033 1.00 42.13 C ATOM 646 O ILE A 54 -10.261 2.686 3.814 1.00 53.34 O ATOM 647 CB ILE A 54 -6.869 3.169 4.858 1.00 51.44 C ATOM 648 CG1 ILE A 54 -6.186 4.503 4.471 1.00 70.13 C ATOM 649 CG2 ILE A 54 -5.859 2.090 5.178 1.00 31.44 C ATOM 650 CD1 ILE A 54 -5.220 5.033 5.500 1.00 23.13 C ATOM 0 H ILE A 54 -6.322 3.276 2.442 1.00 52.22 H new ATOM 0 HA ILE A 54 -7.982 1.630 3.765 1.00 13.23 H new ATOM 0 HB ILE A 54 -7.442 3.347 5.768 1.00 51.44 H new ATOM 0 HG12 ILE A 54 -5.654 4.364 3.530 1.00 70.13 H new ATOM 0 HG13 ILE A 54 -6.957 5.253 4.294 1.00 70.13 H new ATOM 0 HG21 ILE A 54 -5.183 2.444 5.957 1.00 31.44 H new ATOM 0 HG22 ILE A 54 -6.378 1.197 5.526 1.00 31.44 H new ATOM 0 HG23 ILE A 54 -5.286 1.850 4.282 1.00 31.44 H new ATOM 0 HD11 ILE A 54 -4.789 5.969 5.146 1.00 23.13 H new ATOM 0 HD12 ILE A 54 -5.747 5.208 6.438 1.00 23.13 H new ATOM 0 HD13 ILE A 54 -4.425 4.305 5.661 1.00 23.13 H new ATOM 662 N GLU A 55 -9.248 4.533 4.529 1.00 60.10 N ATOM 663 CA GLU A 55 -10.466 5.232 4.858 1.00 34.42 C ATOM 664 C GLU A 55 -11.168 5.647 3.593 1.00 55.14 C ATOM 665 O GLU A 55 -12.366 5.890 3.587 1.00 64.13 O ATOM 666 CB GLU A 55 -10.136 6.465 5.667 1.00 0.24 C ATOM 667 CG GLU A 55 -9.317 6.165 6.905 1.00 64.12 C ATOM 668 CD GLU A 55 -9.029 7.397 7.722 1.00 14.54 C ATOM 669 OE1 GLU A 55 -8.605 8.419 7.143 1.00 61.42 O ATOM 670 OE2 GLU A 55 -9.209 7.349 8.955 1.00 54.14 O ATOM 0 H GLU A 55 -8.401 5.069 4.718 1.00 60.10 H new ATOM 0 HA GLU A 55 -11.113 4.573 5.437 1.00 34.42 H new ATOM 0 HB2 GLU A 55 -9.589 7.168 5.039 1.00 0.24 H new ATOM 0 HB3 GLU A 55 -11.063 6.956 5.963 1.00 0.24 H new ATOM 0 HG2 GLU A 55 -9.850 5.441 7.522 1.00 64.12 H new ATOM 0 HG3 GLU A 55 -8.376 5.701 6.610 1.00 64.12 H new ATOM 677 N CYS A 56 -10.402 5.737 2.527 1.00 70.21 N ATOM 678 CA CYS A 56 -10.888 6.233 1.258 1.00 55.55 C ATOM 679 C CYS A 56 -12.041 5.401 0.718 1.00 43.14 C ATOM 680 O CYS A 56 -13.007 5.951 0.202 1.00 2.25 O ATOM 681 CB CYS A 56 -9.752 6.254 0.266 1.00 44.53 C ATOM 682 SG CYS A 56 -8.330 7.232 0.831 1.00 65.31 S ATOM 0 H CYS A 56 -9.419 5.466 2.517 1.00 70.21 H new ATOM 0 HA CYS A 56 -11.269 7.242 1.414 1.00 55.55 H new ATOM 0 HB2 CYS A 56 -9.428 5.231 0.072 1.00 44.53 H new ATOM 0 HB3 CYS A 56 -10.111 6.659 -0.680 1.00 44.53 H new ATOM 0 HG CYS A 56 -7.255 6.828 0.221 1.00 65.31 H new ATOM 687 N GLN A 57 -11.947 4.085 0.842 1.00 23.11 N ATOM 688 CA GLN A 57 -13.031 3.222 0.419 1.00 52.25 C ATOM 689 C GLN A 57 -14.304 3.467 1.196 1.00 54.21 C ATOM 690 O GLN A 57 -15.398 3.435 0.638 1.00 34.54 O ATOM 691 CB GLN A 57 -12.631 1.742 0.401 1.00 12.13 C ATOM 692 CG GLN A 57 -11.969 1.212 1.656 1.00 64.52 C ATOM 693 CD GLN A 57 -12.937 0.935 2.796 1.00 73.12 C ATOM 694 OE1 GLN A 57 -14.095 0.587 2.579 1.00 62.12 O ATOM 695 NE2 GLN A 57 -12.478 1.106 4.010 1.00 54.31 N ATOM 0 H GLN A 57 -11.138 3.599 1.229 1.00 23.11 H new ATOM 0 HA GLN A 57 -13.248 3.492 -0.614 1.00 52.25 H new ATOM 0 HB2 GLN A 57 -13.524 1.148 0.208 1.00 12.13 H new ATOM 0 HB3 GLN A 57 -11.954 1.580 -0.438 1.00 12.13 H new ATOM 0 HG2 GLN A 57 -11.437 0.292 1.413 1.00 64.52 H new ATOM 0 HG3 GLN A 57 -11.223 1.932 1.993 1.00 64.52 H new ATOM 0 HE21 GLN A 57 -11.511 1.396 4.153 1.00 54.31 H new ATOM 0 HE22 GLN A 57 -13.088 0.950 4.813 1.00 54.31 H new ATOM 816 N GLU A 67 -9.402 4.464 -8.840 1.00 2.32 N ATOM 817 CA GLU A 67 -8.195 4.687 -8.146 1.00 44.13 C ATOM 818 C GLU A 67 -8.468 5.854 -7.243 1.00 32.12 C ATOM 819 O GLU A 67 -9.030 6.844 -7.691 1.00 41.25 O ATOM 820 CB GLU A 67 -7.039 5.025 -9.113 1.00 40.15 C ATOM 821 CG GLU A 67 -7.267 6.276 -9.955 1.00 3.23 C ATOM 822 CD GLU A 67 -6.062 6.675 -10.776 1.00 5.12 C ATOM 823 OE1 GLU A 67 -5.050 7.096 -10.189 1.00 45.40 O ATOM 824 OE2 GLU A 67 -6.130 6.603 -12.021 1.00 1.31 O ATOM 0 HA GLU A 67 -7.888 3.797 -7.597 1.00 44.13 H new ATOM 0 HB2 GLU A 67 -6.124 5.153 -8.535 1.00 40.15 H new ATOM 0 HB3 GLU A 67 -6.879 4.177 -9.779 1.00 40.15 H new ATOM 0 HG2 GLU A 67 -8.112 6.107 -10.622 1.00 3.23 H new ATOM 0 HG3 GLU A 67 -7.540 7.102 -9.298 1.00 3.23 H new ATOM 831 N CYS A 68 -8.167 5.733 -5.981 1.00 72.24 N ATOM 832 CA CYS A 68 -8.193 6.907 -5.138 1.00 45.14 C ATOM 833 C CYS A 68 -7.173 7.872 -5.709 1.00 61.34 C ATOM 834 O CYS A 68 -7.410 9.072 -5.828 1.00 0.40 O ATOM 835 CB CYS A 68 -7.835 6.544 -3.694 1.00 50.14 C ATOM 836 SG CYS A 68 -7.874 7.951 -2.537 1.00 70.34 S ATOM 0 H CYS A 68 -7.907 4.862 -5.518 1.00 72.24 H new ATOM 0 HA CYS A 68 -9.188 7.351 -5.120 1.00 45.14 H new ATOM 0 HB2 CYS A 68 -8.527 5.779 -3.341 1.00 50.14 H new ATOM 0 HB3 CYS A 68 -6.838 6.103 -3.679 1.00 50.14 H new ATOM 0 HG CYS A 68 -8.073 7.514 -1.329 1.00 70.34 H new ATOM 841 N THR A 69 -6.037 7.287 -6.061 1.00 63.32 N ATOM 842 CA THR A 69 -4.929 7.905 -6.766 1.00 43.21 C ATOM 843 C THR A 69 -3.804 6.866 -6.859 1.00 44.44 C ATOM 844 O THR A 69 -3.525 6.179 -5.877 1.00 3.10 O ATOM 845 CB THR A 69 -4.410 9.176 -6.043 1.00 14.44 C ATOM 846 OG1 THR A 69 -4.833 9.186 -4.677 1.00 20.43 O ATOM 847 CG2 THR A 69 -4.845 10.455 -6.753 1.00 73.35 C ATOM 0 H THR A 69 -5.856 6.306 -5.847 1.00 63.32 H new ATOM 0 HA THR A 69 -5.266 8.220 -7.754 1.00 43.21 H new ATOM 0 HB THR A 69 -3.321 9.145 -6.072 1.00 14.44 H new ATOM 0 HG1 THR A 69 -5.239 10.053 -4.467 1.00 20.43 H new ATOM 0 HG21 THR A 69 -4.460 11.320 -6.213 1.00 73.35 H new ATOM 0 HG22 THR A 69 -4.453 10.458 -7.770 1.00 73.35 H new ATOM 0 HG23 THR A 69 -5.934 10.502 -6.784 1.00 73.35 H new ATOM 855 N VAL A 70 -3.181 6.728 -8.011 1.00 44.43 N ATOM 856 CA VAL A 70 -2.098 5.747 -8.186 1.00 22.34 C ATOM 857 C VAL A 70 -0.907 6.374 -8.909 1.00 41.12 C ATOM 858 O VAL A 70 -1.070 7.323 -9.673 1.00 10.03 O ATOM 859 CB VAL A 70 -2.581 4.464 -8.941 1.00 14.03 C ATOM 860 CG1 VAL A 70 -2.829 4.727 -10.418 1.00 62.10 C ATOM 861 CG2 VAL A 70 -1.607 3.308 -8.750 1.00 2.11 C ATOM 0 H VAL A 70 -3.395 7.275 -8.845 1.00 44.43 H new ATOM 0 HA VAL A 70 -1.782 5.440 -7.189 1.00 22.34 H new ATOM 0 HB VAL A 70 -3.536 4.179 -8.499 1.00 14.03 H new ATOM 0 HG11 VAL A 70 -3.162 3.808 -10.900 1.00 62.10 H new ATOM 0 HG12 VAL A 70 -3.596 5.493 -10.527 1.00 62.10 H new ATOM 0 HG13 VAL A 70 -1.906 5.068 -10.887 1.00 62.10 H new ATOM 0 HG21 VAL A 70 -1.972 2.432 -9.287 1.00 2.11 H new ATOM 0 HG22 VAL A 70 -0.628 3.589 -9.137 1.00 2.11 H new ATOM 0 HG23 VAL A 70 -1.524 3.074 -7.689 1.00 2.11 H new ATOM 871 N ALA A 71 0.286 5.880 -8.614 1.00 42.23 N ATOM 872 CA ALA A 71 1.489 6.316 -9.289 1.00 74.24 C ATOM 873 C ALA A 71 2.485 5.176 -9.358 1.00 43.12 C ATOM 874 O ALA A 71 2.583 4.362 -8.429 1.00 4.24 O ATOM 875 CB ALA A 71 2.102 7.511 -8.575 1.00 43.24 C ATOM 0 H ALA A 71 0.442 5.168 -7.901 1.00 42.23 H new ATOM 0 HA ALA A 71 1.229 6.621 -10.303 1.00 74.24 H new ATOM 0 HB1 ALA A 71 3.006 7.823 -9.098 1.00 43.24 H new ATOM 0 HB2 ALA A 71 1.387 8.334 -8.563 1.00 43.24 H new ATOM 0 HB3 ALA A 71 2.353 7.234 -7.551 1.00 43.24 H new ATOM 881 N TRP A 72 3.216 5.110 -10.451 1.00 34.34 N ATOM 882 CA TRP A 72 4.183 4.072 -10.640 1.00 11.12 C ATOM 883 C TRP A 72 5.563 4.594 -10.296 1.00 73.13 C ATOM 884 O TRP A 72 5.873 5.769 -10.524 1.00 30.52 O ATOM 885 CB TRP A 72 4.183 3.609 -12.085 1.00 12.32 C ATOM 886 CG TRP A 72 2.818 3.387 -12.684 1.00 21.25 C ATOM 887 CD1 TRP A 72 2.346 3.927 -13.836 1.00 21.54 C ATOM 888 CD2 TRP A 72 1.747 2.597 -12.152 1.00 43.33 C ATOM 889 NE1 TRP A 72 1.067 3.506 -14.069 1.00 15.34 N ATOM 890 CE2 TRP A 72 0.672 2.695 -13.051 1.00 32.31 C ATOM 891 CE3 TRP A 72 1.595 1.822 -11.016 1.00 14.23 C ATOM 892 CZ2 TRP A 72 -0.536 2.037 -12.845 1.00 32.30 C ATOM 893 CZ3 TRP A 72 0.392 1.168 -10.812 1.00 53.02 C ATOM 894 CH2 TRP A 72 -0.657 1.283 -11.719 1.00 64.54 C ATOM 0 H TRP A 72 3.151 5.774 -11.223 1.00 34.34 H new ATOM 0 HA TRP A 72 3.926 3.235 -9.991 1.00 11.12 H new ATOM 0 HB2 TRP A 72 4.711 4.348 -12.687 1.00 12.32 H new ATOM 0 HB3 TRP A 72 4.748 2.679 -12.153 1.00 12.32 H new ATOM 0 HD1 TRP A 72 2.902 4.595 -14.477 1.00 21.54 H new ATOM 0 HE1 TRP A 72 0.499 3.760 -14.877 1.00 15.34 H new ATOM 0 HE3 TRP A 72 2.400 1.729 -10.302 1.00 14.23 H new ATOM 0 HZ2 TRP A 72 -1.348 2.121 -13.552 1.00 32.30 H new ATOM 0 HZ3 TRP A 72 0.265 0.556 -9.931 1.00 53.02 H new ATOM 0 HH2 TRP A 72 -1.584 0.764 -11.526 1.00 64.54 H new ATOM 905 N GLY A 73 6.370 3.745 -9.732 1.00 31.13 N ATOM 906 CA GLY A 73 7.703 4.090 -9.375 1.00 21.35 C ATOM 907 C GLY A 73 8.692 3.561 -10.366 1.00 45.02 C ATOM 908 O GLY A 73 8.568 2.418 -10.815 1.00 74.01 O ATOM 0 H GLY A 73 6.113 2.784 -9.507 1.00 31.13 H new ATOM 0 HA2 GLY A 73 7.795 5.174 -9.312 1.00 21.35 H new ATOM 0 HA3 GLY A 73 7.930 3.693 -8.386 1.00 21.35 H new ATOM 912 N VAL A 74 9.695 4.364 -10.675 1.00 25.05 N ATOM 913 CA VAL A 74 10.757 3.976 -11.602 1.00 63.34 C ATOM 914 C VAL A 74 11.525 2.787 -11.025 1.00 52.21 C ATOM 915 O VAL A 74 12.090 1.964 -11.751 1.00 21.00 O ATOM 916 CB VAL A 74 11.731 5.161 -11.826 1.00 31.43 C ATOM 917 CG1 VAL A 74 12.907 4.771 -12.703 1.00 24.03 C ATOM 918 CG2 VAL A 74 10.996 6.336 -12.435 1.00 41.11 C ATOM 0 H VAL A 74 9.801 5.304 -10.293 1.00 25.05 H new ATOM 0 HA VAL A 74 10.311 3.698 -12.557 1.00 63.34 H new ATOM 0 HB VAL A 74 12.127 5.447 -10.851 1.00 31.43 H new ATOM 0 HG11 VAL A 74 13.564 5.631 -12.834 1.00 24.03 H new ATOM 0 HG12 VAL A 74 13.461 3.960 -12.230 1.00 24.03 H new ATOM 0 HG13 VAL A 74 12.542 4.442 -13.676 1.00 24.03 H new ATOM 0 HG21 VAL A 74 11.692 7.161 -12.587 1.00 41.11 H new ATOM 0 HG22 VAL A 74 10.568 6.041 -13.393 1.00 41.11 H new ATOM 0 HG23 VAL A 74 10.198 6.653 -11.764 1.00 41.11 H new ATOM 928 N CYS A 75 11.478 2.686 -9.714 1.00 63.22 N ATOM 929 CA CYS A 75 12.157 1.656 -8.962 1.00 21.34 C ATOM 930 C CYS A 75 11.346 0.336 -9.000 1.00 65.15 C ATOM 931 O CYS A 75 11.417 -0.476 -8.075 1.00 14.31 O ATOM 932 CB CYS A 75 12.319 2.163 -7.522 1.00 64.03 C ATOM 933 SG CYS A 75 13.433 1.184 -6.473 1.00 72.11 S ATOM 0 H CYS A 75 10.953 3.335 -9.128 1.00 63.22 H new ATOM 0 HA CYS A 75 13.135 1.445 -9.395 1.00 21.34 H new ATOM 0 HB2 CYS A 75 12.686 3.189 -7.555 1.00 64.03 H new ATOM 0 HB3 CYS A 75 11.336 2.191 -7.052 1.00 64.03 H new ATOM 0 HG CYS A 75 12.733 0.385 -5.724 1.00 72.11 H new ATOM 938 N ASN A 76 10.560 0.160 -10.082 1.00 41.24 N ATOM 939 CA ASN A 76 9.769 -1.048 -10.349 1.00 74.42 C ATOM 940 C ASN A 76 8.795 -1.269 -9.221 1.00 4.04 C ATOM 941 O ASN A 76 8.547 -2.386 -8.767 1.00 13.20 O ATOM 942 CB ASN A 76 10.665 -2.280 -10.560 1.00 21.14 C ATOM 943 CG ASN A 76 9.893 -3.467 -11.136 1.00 32.23 C ATOM 944 OD1 ASN A 76 8.935 -3.291 -11.886 1.00 74.23 O ATOM 945 ND2 ASN A 76 10.301 -4.673 -10.799 1.00 2.35 N ATOM 0 H ASN A 76 10.459 0.871 -10.806 1.00 41.24 H new ATOM 0 HA ASN A 76 9.214 -0.902 -11.276 1.00 74.42 H new ATOM 0 HB2 ASN A 76 11.483 -2.021 -11.232 1.00 21.14 H new ATOM 0 HB3 ASN A 76 11.113 -2.568 -9.609 1.00 21.14 H new ATOM 0 HD21 ASN A 76 9.818 -5.495 -11.163 1.00 2.35 H new ATOM 0 HD22 ASN A 76 11.100 -4.785 -10.174 1.00 2.35 H new ATOM 952 N HIS A 77 8.241 -0.184 -8.771 1.00 64.40 N ATOM 953 CA HIS A 77 7.316 -0.205 -7.688 1.00 52.22 C ATOM 954 C HIS A 77 6.045 0.477 -8.054 1.00 72.20 C ATOM 955 O HIS A 77 6.003 1.233 -9.012 1.00 51.23 O ATOM 956 CB HIS A 77 7.916 0.376 -6.419 1.00 64.10 C ATOM 957 CG HIS A 77 8.641 -0.634 -5.598 1.00 33.23 C ATOM 958 ND1 HIS A 77 8.301 -1.910 -5.295 1.00 31.30 N flip ATOM 959 CD2 HIS A 77 9.825 -0.378 -4.919 1.00 15.01 C flip ATOM 960 CE1 HIS A 77 9.252 -2.395 -4.452 1.00 51.34 C flip ATOM 961 NE2 HIS A 77 10.152 -1.477 -4.236 1.00 51.11 N flip ATOM 0 H HIS A 77 8.422 0.745 -9.150 1.00 64.40 H new ATOM 0 HA HIS A 77 7.084 -1.249 -7.479 1.00 52.22 H new ATOM 0 HB2 HIS A 77 8.603 1.180 -6.684 1.00 64.10 H new ATOM 0 HB3 HIS A 77 7.122 0.820 -5.819 1.00 64.10 H new ATOM 0 HD1 HIS A 77 7.483 -2.414 -5.636 1.00 31.30 H new ATOM 0 HD2 HIS A 77 10.383 0.547 -4.940 1.00 15.01 H new ATOM 0 HE1 HIS A 77 9.260 -3.388 -4.027 1.00 51.34 H new ATOM 969 N ALA A 78 5.011 0.198 -7.320 1.00 64.45 N ATOM 970 CA ALA A 78 3.730 0.772 -7.594 1.00 43.22 C ATOM 971 C ALA A 78 2.981 0.985 -6.292 1.00 33.12 C ATOM 972 O ALA A 78 2.869 0.069 -5.482 1.00 75.23 O ATOM 973 CB ALA A 78 2.966 -0.152 -8.520 1.00 73.55 C ATOM 0 H ALA A 78 5.031 -0.431 -6.518 1.00 64.45 H new ATOM 0 HA ALA A 78 3.844 1.740 -8.082 1.00 43.22 H new ATOM 0 HB1 ALA A 78 1.987 0.277 -8.735 1.00 73.55 H new ATOM 0 HB2 ALA A 78 3.521 -0.275 -9.450 1.00 73.55 H new ATOM 0 HB3 ALA A 78 2.839 -1.123 -8.042 1.00 73.55 H new ATOM 979 N PHE A 79 2.502 2.194 -6.085 1.00 71.43 N ATOM 980 CA PHE A 79 1.793 2.558 -4.869 1.00 11.44 C ATOM 981 C PHE A 79 0.688 3.519 -5.220 1.00 24.45 C ATOM 982 O PHE A 79 0.596 3.982 -6.359 1.00 52.40 O ATOM 983 CB PHE A 79 2.731 3.236 -3.851 1.00 72.32 C ATOM 984 CG PHE A 79 3.892 2.381 -3.394 1.00 61.01 C ATOM 985 CD1 PHE A 79 3.751 1.453 -2.368 1.00 61.25 C ATOM 986 CD2 PHE A 79 5.119 2.501 -4.011 1.00 74.31 C ATOM 987 CE1 PHE A 79 4.834 0.671 -1.976 1.00 75.24 C ATOM 988 CE2 PHE A 79 6.187 1.725 -3.620 1.00 60.30 C ATOM 989 CZ PHE A 79 6.044 0.815 -2.606 1.00 60.54 C ATOM 0 H PHE A 79 2.592 2.957 -6.756 1.00 71.43 H new ATOM 0 HA PHE A 79 1.395 1.648 -4.419 1.00 11.44 H new ATOM 0 HB2 PHE A 79 3.124 4.152 -4.293 1.00 72.32 H new ATOM 0 HB3 PHE A 79 2.147 3.528 -2.978 1.00 72.32 H new ATOM 0 HD1 PHE A 79 2.798 1.339 -1.873 1.00 61.25 H new ATOM 0 HD2 PHE A 79 5.244 3.214 -4.813 1.00 74.31 H new ATOM 0 HE1 PHE A 79 4.722 -0.048 -1.178 1.00 75.24 H new ATOM 0 HE2 PHE A 79 7.141 1.834 -4.114 1.00 60.30 H new ATOM 0 HZ PHE A 79 6.885 0.210 -2.302 1.00 60.54 H new ATOM 999 N HIS A 80 -0.152 3.825 -4.268 1.00 61.22 N ATOM 1000 CA HIS A 80 -1.145 4.827 -4.484 1.00 72.43 C ATOM 1001 C HIS A 80 -0.481 6.162 -4.440 1.00 55.41 C ATOM 1002 O HIS A 80 0.353 6.392 -3.585 1.00 71.34 O ATOM 1003 CB HIS A 80 -2.215 4.778 -3.410 1.00 32.45 C ATOM 1004 CG HIS A 80 -3.208 3.678 -3.567 1.00 75.22 C ATOM 1005 ND1 HIS A 80 -3.912 3.154 -2.510 1.00 32.32 N ATOM 1006 CD2 HIS A 80 -3.640 3.019 -4.664 1.00 65.44 C ATOM 1007 CE1 HIS A 80 -4.737 2.221 -2.952 1.00 2.11 C ATOM 1008 NE2 HIS A 80 -4.589 2.114 -4.251 1.00 64.41 N ATOM 0 H HIS A 80 -0.164 3.395 -3.343 1.00 61.22 H new ATOM 0 HA HIS A 80 -1.618 4.652 -5.450 1.00 72.43 H new ATOM 0 HB2 HIS A 80 -1.731 4.675 -2.439 1.00 32.45 H new ATOM 0 HB3 HIS A 80 -2.746 5.730 -3.402 1.00 32.45 H new ATOM 0 HD2 HIS A 80 -3.302 3.174 -5.678 1.00 65.44 H new ATOM 0 HE1 HIS A 80 -5.419 1.643 -2.345 1.00 2.11 H new ATOM 0 HE2 HIS A 80 -5.095 1.466 -4.855 1.00 64.41 H new ATOM 1016 N PHE A 81 -0.852 7.038 -5.345 1.00 1.11 N ATOM 1017 CA PHE A 81 -0.301 8.372 -5.365 1.00 72.31 C ATOM 1018 C PHE A 81 -0.612 9.071 -4.050 1.00 53.41 C ATOM 1019 O PHE A 81 0.240 9.731 -3.485 1.00 11.12 O ATOM 1020 CB PHE A 81 -0.740 9.161 -6.613 1.00 4.44 C ATOM 1021 CG PHE A 81 -0.233 10.575 -6.692 1.00 30.12 C ATOM 1022 CD1 PHE A 81 1.092 10.834 -7.005 1.00 41.20 C ATOM 1023 CD2 PHE A 81 -1.086 11.646 -6.466 1.00 1.45 C ATOM 1024 CE1 PHE A 81 1.554 12.131 -7.099 1.00 75.40 C ATOM 1025 CE2 PHE A 81 -0.629 12.946 -6.554 1.00 25.35 C ATOM 1026 CZ PHE A 81 0.694 13.189 -6.870 1.00 14.02 C ATOM 0 H PHE A 81 -1.535 6.849 -6.079 1.00 1.11 H new ATOM 0 HA PHE A 81 0.784 8.313 -5.450 1.00 72.31 H new ATOM 0 HB2 PHE A 81 -0.405 8.622 -7.499 1.00 4.44 H new ATOM 0 HB3 PHE A 81 -1.829 9.181 -6.645 1.00 4.44 H new ATOM 0 HD1 PHE A 81 1.771 10.012 -7.177 1.00 41.20 H new ATOM 0 HD2 PHE A 81 -2.121 11.460 -6.218 1.00 1.45 H new ATOM 0 HE1 PHE A 81 2.587 12.319 -7.351 1.00 75.40 H new ATOM 0 HE2 PHE A 81 -1.304 13.770 -6.376 1.00 25.35 H new ATOM 0 HZ PHE A 81 1.056 14.204 -6.938 1.00 14.02 H new ATOM 1036 N HIS A 82 -1.828 8.870 -3.549 1.00 31.32 N ATOM 1037 CA HIS A 82 -2.239 9.415 -2.244 1.00 22.30 C ATOM 1038 C HIS A 82 -1.299 8.929 -1.141 1.00 51.24 C ATOM 1039 O HIS A 82 -0.762 9.731 -0.364 1.00 61.45 O ATOM 1040 CB HIS A 82 -3.682 8.936 -1.927 1.00 60.34 C ATOM 1041 CG HIS A 82 -4.256 9.346 -0.585 1.00 12.31 C ATOM 1042 ND1 HIS A 82 -5.480 8.889 -0.128 1.00 21.31 N ATOM 1043 CD2 HIS A 82 -3.779 10.160 0.396 1.00 30.00 C ATOM 1044 CE1 HIS A 82 -5.719 9.411 1.071 1.00 2.43 C ATOM 1045 NE2 HIS A 82 -4.708 10.176 1.405 1.00 22.11 N ATOM 0 H HIS A 82 -2.553 8.333 -4.024 1.00 31.32 H new ATOM 0 HA HIS A 82 -2.201 10.503 -2.287 1.00 22.30 H new ATOM 0 HB2 HIS A 82 -4.344 9.309 -2.709 1.00 60.34 H new ATOM 0 HB3 HIS A 82 -3.700 7.848 -1.987 1.00 60.34 H new ATOM 0 HD1 HIS A 82 -6.099 8.253 -0.631 1.00 21.31 H new ATOM 0 HD2 HIS A 82 -2.841 10.695 0.382 1.00 30.00 H new ATOM 0 HE1 HIS A 82 -6.600 9.234 1.670 1.00 2.43 H new ATOM 1053 N CYS A 83 -1.100 7.634 -1.099 1.00 54.45 N ATOM 1054 CA CYS A 83 -0.324 7.016 -0.063 1.00 22.11 C ATOM 1055 C CYS A 83 1.156 7.329 -0.213 1.00 0.32 C ATOM 1056 O CYS A 83 1.834 7.634 0.762 1.00 42.00 O ATOM 1057 CB CYS A 83 -0.566 5.527 -0.086 1.00 62.41 C ATOM 1058 SG CYS A 83 -2.324 5.075 0.049 1.00 71.22 S ATOM 0 H CYS A 83 -1.475 6.981 -1.787 1.00 54.45 H new ATOM 0 HA CYS A 83 -0.637 7.419 0.900 1.00 22.11 H new ATOM 0 HB2 CYS A 83 -0.163 5.116 -1.012 1.00 62.41 H new ATOM 0 HB3 CYS A 83 -0.016 5.065 0.734 1.00 62.41 H new ATOM 0 HG CYS A 83 -2.428 3.800 0.278 1.00 71.22 H new ATOM 1063 N ILE A 84 1.654 7.266 -1.439 1.00 0.21 N ATOM 1064 CA ILE A 84 3.062 7.538 -1.681 1.00 73.30 C ATOM 1065 C ILE A 84 3.395 9.010 -1.382 1.00 41.04 C ATOM 1066 O ILE A 84 4.467 9.309 -0.904 1.00 22.45 O ATOM 1067 CB ILE A 84 3.542 7.109 -3.105 1.00 2.43 C ATOM 1068 CG1 ILE A 84 5.066 7.117 -3.200 1.00 1.11 C ATOM 1069 CG2 ILE A 84 2.962 7.994 -4.176 1.00 3.00 C ATOM 1070 CD1 ILE A 84 5.749 6.061 -2.353 1.00 23.22 C ATOM 0 H ILE A 84 1.112 7.032 -2.271 1.00 0.21 H new ATOM 0 HA ILE A 84 3.623 6.913 -0.986 1.00 73.30 H new ATOM 0 HB ILE A 84 3.184 6.092 -3.266 1.00 2.43 H new ATOM 0 HG12 ILE A 84 5.354 6.973 -4.241 1.00 1.11 H new ATOM 0 HG13 ILE A 84 5.432 8.099 -2.901 1.00 1.11 H new ATOM 0 HG21 ILE A 84 3.318 7.665 -5.152 1.00 3.00 H new ATOM 0 HG22 ILE A 84 1.874 7.934 -4.148 1.00 3.00 H new ATOM 0 HG23 ILE A 84 3.273 9.024 -4.005 1.00 3.00 H new ATOM 0 HD11 ILE A 84 6.829 6.136 -2.479 1.00 23.22 H new ATOM 0 HD12 ILE A 84 5.494 6.215 -1.304 1.00 23.22 H new ATOM 0 HD13 ILE A 84 5.415 5.072 -2.666 1.00 23.22 H new ATOM 1082 N SER A 85 2.448 9.916 -1.641 1.00 54.31 N ATOM 1083 CA SER A 85 2.629 11.341 -1.304 1.00 21.43 C ATOM 1084 C SER A 85 2.838 11.499 0.188 1.00 64.33 C ATOM 1085 O SER A 85 3.716 12.216 0.641 1.00 75.03 O ATOM 1086 CB SER A 85 1.390 12.130 -1.683 1.00 54.22 C ATOM 1087 OG SER A 85 1.161 12.087 -3.081 1.00 61.43 O ATOM 0 H SER A 85 1.553 9.696 -2.079 1.00 54.31 H new ATOM 0 HA SER A 85 3.496 11.710 -1.852 1.00 21.43 H new ATOM 0 HB2 SER A 85 0.524 11.727 -1.158 1.00 54.22 H new ATOM 0 HB3 SER A 85 1.503 13.166 -1.362 1.00 54.22 H new ATOM 0 HG SER A 85 0.850 11.193 -3.334 1.00 61.43 H new ATOM 1093 N ARG A 86 2.020 10.797 0.931 1.00 31.45 N ATOM 1094 CA ARG A 86 2.057 10.747 2.349 1.00 75.14 C ATOM 1095 C ARG A 86 3.404 10.198 2.824 1.00 10.43 C ATOM 1096 O ARG A 86 4.055 10.760 3.729 1.00 20.11 O ATOM 1097 CB ARG A 86 0.905 9.831 2.709 1.00 43.33 C ATOM 1098 CG ARG A 86 0.845 9.321 4.098 1.00 40.04 C ATOM 1099 CD ARG A 86 0.649 10.389 5.165 1.00 53.14 C ATOM 1100 NE ARG A 86 0.607 9.771 6.501 1.00 1.04 N ATOM 1101 CZ ARG A 86 0.999 10.355 7.639 1.00 54.40 C ATOM 1102 NH1 ARG A 86 1.411 11.615 7.635 1.00 42.43 N ATOM 1103 NH2 ARG A 86 0.963 9.669 8.777 1.00 64.41 N ATOM 0 H ARG A 86 1.279 10.221 0.532 1.00 31.45 H new ATOM 0 HA ARG A 86 1.958 11.723 2.823 1.00 75.14 H new ATOM 0 HB2 ARG A 86 -0.024 10.363 2.506 1.00 43.33 H new ATOM 0 HB3 ARG A 86 0.935 8.973 2.037 1.00 43.33 H new ATOM 0 HG2 ARG A 86 0.029 8.602 4.171 1.00 40.04 H new ATOM 0 HG3 ARG A 86 1.767 8.780 4.311 1.00 40.04 H new ATOM 0 HD2 ARG A 86 1.461 11.115 5.117 1.00 53.14 H new ATOM 0 HD3 ARG A 86 -0.277 10.934 4.979 1.00 53.14 H new ATOM 0 HE ARG A 86 0.249 8.818 6.564 1.00 1.04 H new ATOM 0 HH11 ARG A 86 1.430 12.143 6.762 1.00 42.43 H new ATOM 0 HH12 ARG A 86 1.709 12.057 8.505 1.00 42.43 H new ATOM 0 HH21 ARG A 86 0.638 8.702 8.780 1.00 64.41 H new ATOM 0 HH22 ARG A 86 1.261 10.109 9.648 1.00 64.41 H new ATOM 1117 N TRP A 87 3.836 9.140 2.175 1.00 2.02 N ATOM 1118 CA TRP A 87 5.096 8.524 2.472 1.00 45.01 C ATOM 1119 C TRP A 87 6.236 9.479 2.165 1.00 20.34 C ATOM 1120 O TRP A 87 7.080 9.704 2.983 1.00 43.54 O ATOM 1121 CB TRP A 87 5.239 7.245 1.651 1.00 12.12 C ATOM 1122 CG TRP A 87 6.560 6.608 1.805 1.00 13.05 C ATOM 1123 CD1 TRP A 87 7.563 6.573 0.887 1.00 45.30 C ATOM 1124 CD2 TRP A 87 7.037 5.918 2.960 1.00 31.41 C ATOM 1125 NE1 TRP A 87 8.626 5.905 1.407 1.00 14.22 N ATOM 1126 CE2 TRP A 87 8.338 5.491 2.674 1.00 52.22 C ATOM 1127 CE3 TRP A 87 6.487 5.627 4.205 1.00 14.34 C ATOM 1128 CZ2 TRP A 87 9.115 4.780 3.592 1.00 11.02 C ATOM 1129 CZ3 TRP A 87 7.246 4.921 5.117 1.00 62.33 C ATOM 1130 CH2 TRP A 87 8.550 4.504 4.806 1.00 40.13 C ATOM 0 H TRP A 87 3.316 8.686 1.424 1.00 2.02 H new ATOM 0 HA TRP A 87 5.135 8.277 3.533 1.00 45.01 H new ATOM 0 HB2 TRP A 87 4.464 6.539 1.950 1.00 12.12 H new ATOM 0 HB3 TRP A 87 5.073 7.475 0.599 1.00 12.12 H new ATOM 0 HD1 TRP A 87 7.521 7.008 -0.101 1.00 45.30 H new ATOM 0 HE1 TRP A 87 9.508 5.738 0.922 1.00 14.22 H new ATOM 0 HE3 TRP A 87 5.486 5.947 4.453 1.00 14.34 H new ATOM 0 HZ2 TRP A 87 10.119 4.462 3.353 1.00 11.02 H new ATOM 0 HZ3 TRP A 87 6.830 4.686 6.085 1.00 62.33 H new ATOM 0 HH2 TRP A 87 9.119 3.954 5.541 1.00 40.13 H new ATOM 1141 N LEU A 88 6.202 10.056 0.996 1.00 2.31 N ATOM 1142 CA LEU A 88 7.248 10.939 0.508 1.00 34.20 C ATOM 1143 C LEU A 88 7.347 12.244 1.270 1.00 2.55 C ATOM 1144 O LEU A 88 8.416 12.849 1.348 1.00 1.05 O ATOM 1145 CB LEU A 88 7.091 11.147 -0.971 1.00 35.35 C ATOM 1146 CG LEU A 88 7.331 9.896 -1.787 1.00 2.35 C ATOM 1147 CD1 LEU A 88 6.901 10.123 -3.200 1.00 31.41 C ATOM 1148 CD2 LEU A 88 8.805 9.482 -1.725 1.00 34.10 C ATOM 0 H LEU A 88 5.435 9.929 0.336 1.00 2.31 H new ATOM 0 HA LEU A 88 8.202 10.445 0.691 1.00 34.20 H new ATOM 0 HB2 LEU A 88 6.085 11.515 -1.173 1.00 35.35 H new ATOM 0 HB3 LEU A 88 7.785 11.922 -1.296 1.00 35.35 H new ATOM 0 HG LEU A 88 6.739 9.083 -1.367 1.00 2.35 H new ATOM 0 HD11 LEU A 88 7.076 9.219 -3.783 1.00 31.41 H new ATOM 0 HD12 LEU A 88 5.839 10.369 -3.222 1.00 31.41 H new ATOM 0 HD13 LEU A 88 7.473 10.947 -3.627 1.00 31.41 H new ATOM 0 HD21 LEU A 88 8.955 8.580 -2.319 1.00 34.10 H new ATOM 0 HD22 LEU A 88 9.426 10.285 -2.122 1.00 34.10 H new ATOM 0 HD23 LEU A 88 9.085 9.286 -0.690 1.00 34.10 H new ATOM 1160 N LYS A 89 6.243 12.705 1.801 1.00 62.52 N ATOM 1161 CA LYS A 89 6.278 13.877 2.648 1.00 1.34 C ATOM 1162 C LYS A 89 7.099 13.604 3.897 1.00 64.34 C ATOM 1163 O LYS A 89 7.790 14.491 4.405 1.00 31.10 O ATOM 1164 CB LYS A 89 4.888 14.435 2.972 1.00 75.03 C ATOM 1165 CG LYS A 89 4.192 15.043 1.756 1.00 11.42 C ATOM 1166 CD LYS A 89 2.841 15.659 2.099 1.00 4.42 C ATOM 1167 CE LYS A 89 1.795 14.618 2.460 1.00 65.13 C ATOM 1168 NZ LYS A 89 0.449 15.233 2.611 1.00 63.41 N ATOM 0 H LYS A 89 5.319 12.295 1.666 1.00 62.52 H new ATOM 0 HA LYS A 89 6.772 14.667 2.082 1.00 1.34 H new ATOM 0 HB2 LYS A 89 4.267 13.636 3.378 1.00 75.03 H new ATOM 0 HB3 LYS A 89 4.979 15.194 3.749 1.00 75.03 H new ATOM 0 HG2 LYS A 89 4.835 15.807 1.319 1.00 11.42 H new ATOM 0 HG3 LYS A 89 4.053 14.272 0.998 1.00 11.42 H new ATOM 0 HD2 LYS A 89 2.963 16.350 2.933 1.00 4.42 H new ATOM 0 HD3 LYS A 89 2.487 16.244 1.250 1.00 4.42 H new ATOM 0 HE2 LYS A 89 1.762 13.850 1.687 1.00 65.13 H new ATOM 0 HE3 LYS A 89 2.077 14.123 3.389 1.00 65.13 H new ATOM 0 HZ1 LYS A 89 -0.243 14.497 2.857 1.00 63.41 H new ATOM 0 HZ2 LYS A 89 0.477 15.949 3.365 1.00 63.41 H new ATOM 0 HZ3 LYS A 89 0.171 15.684 1.716 1.00 63.41 H new ATOM 1182 N THR A 90 7.025 12.381 4.399 1.00 22.15 N ATOM 1183 CA THR A 90 7.829 12.026 5.546 1.00 50.13 C ATOM 1184 C THR A 90 9.173 11.311 5.163 1.00 51.40 C ATOM 1185 O THR A 90 10.163 11.425 5.881 1.00 63.14 O ATOM 1186 CB THR A 90 7.018 11.223 6.610 1.00 74.30 C ATOM 1187 OG1 THR A 90 7.797 11.019 7.787 1.00 55.13 O ATOM 1188 CG2 THR A 90 6.544 9.884 6.067 1.00 43.42 C ATOM 0 H THR A 90 6.429 11.636 4.037 1.00 22.15 H new ATOM 0 HA THR A 90 8.116 12.970 6.010 1.00 50.13 H new ATOM 0 HB THR A 90 6.138 11.817 6.859 1.00 74.30 H new ATOM 0 HG1 THR A 90 7.272 10.515 8.444 1.00 55.13 H new ATOM 0 HG21 THR A 90 5.984 9.356 6.839 1.00 43.42 H new ATOM 0 HG22 THR A 90 5.902 10.049 5.201 1.00 43.42 H new ATOM 0 HG23 THR A 90 7.406 9.286 5.771 1.00 43.42 H new ATOM 1196 N ARG A 91 9.210 10.609 4.028 1.00 21.43 N ATOM 1197 CA ARG A 91 10.403 9.836 3.621 1.00 21.21 C ATOM 1198 C ARG A 91 10.804 10.107 2.176 1.00 1.34 C ATOM 1199 O ARG A 91 9.982 10.458 1.355 1.00 45.31 O ATOM 1200 CB ARG A 91 10.185 8.327 3.803 1.00 21.34 C ATOM 1201 CG ARG A 91 9.924 7.901 5.233 1.00 65.04 C ATOM 1202 CD ARG A 91 11.122 8.215 6.109 1.00 61.20 C ATOM 1203 NE ARG A 91 10.884 7.906 7.521 1.00 50.23 N ATOM 1204 CZ ARG A 91 10.746 8.824 8.488 1.00 41.12 C ATOM 1205 NH1 ARG A 91 10.694 10.113 8.191 1.00 13.11 N ATOM 1206 NH2 ARG A 91 10.648 8.447 9.757 1.00 52.04 N ATOM 0 H ARG A 91 8.432 10.555 3.370 1.00 21.43 H new ATOM 0 HA ARG A 91 11.210 10.168 4.274 1.00 21.21 H new ATOM 0 HB2 ARG A 91 9.343 8.017 3.185 1.00 21.34 H new ATOM 0 HB3 ARG A 91 11.064 7.798 3.434 1.00 21.34 H new ATOM 0 HG2 ARG A 91 9.042 8.414 5.616 1.00 65.04 H new ATOM 0 HG3 ARG A 91 9.711 6.832 5.267 1.00 65.04 H new ATOM 0 HD2 ARG A 91 11.983 7.648 5.757 1.00 61.20 H new ATOM 0 HD3 ARG A 91 11.373 9.271 6.009 1.00 61.20 H new ATOM 0 HE ARG A 91 10.819 6.923 7.787 1.00 50.23 H new ATOM 0 HH11 ARG A 91 10.759 10.415 7.219 1.00 13.11 H new ATOM 0 HH12 ARG A 91 10.589 10.804 8.934 1.00 13.11 H new ATOM 0 HH21 ARG A 91 10.678 7.456 9.998 1.00 52.04 H new ATOM 0 HH22 ARG A 91 10.543 9.148 10.491 1.00 52.04 H new ATOM 1220 N GLN A 92 12.084 9.936 1.885 1.00 44.42 N ATOM 1221 CA GLN A 92 12.616 10.168 0.544 1.00 55.54 C ATOM 1222 C GLN A 92 12.816 8.873 -0.240 1.00 43.51 C ATOM 1223 O GLN A 92 13.063 8.900 -1.450 1.00 32.21 O ATOM 1224 CB GLN A 92 13.948 10.898 0.629 1.00 43.42 C ATOM 1225 CG GLN A 92 13.863 12.328 1.125 1.00 61.33 C ATOM 1226 CD GLN A 92 15.217 12.998 1.168 1.00 13.41 C ATOM 1227 OE1 GLN A 92 15.659 13.590 0.184 1.00 44.53 O ATOM 1228 NE2 GLN A 92 15.886 12.913 2.290 1.00 73.15 N ATOM 0 H GLN A 92 12.783 9.634 2.564 1.00 44.42 H new ATOM 0 HA GLN A 92 11.879 10.773 0.016 1.00 55.54 H new ATOM 0 HB2 GLN A 92 14.610 10.339 1.290 1.00 43.42 H new ATOM 0 HB3 GLN A 92 14.409 10.898 -0.359 1.00 43.42 H new ATOM 0 HG2 GLN A 92 13.198 12.897 0.475 1.00 61.33 H new ATOM 0 HG3 GLN A 92 13.422 12.340 2.122 1.00 61.33 H new ATOM 0 HE21 GLN A 92 15.487 12.414 3.085 1.00 73.15 H new ATOM 0 HE22 GLN A 92 16.806 13.346 2.369 1.00 73.15 H new ATOM 1237 N VAL A 93 12.704 7.754 0.434 1.00 53.44 N ATOM 1238 CA VAL A 93 13.085 6.476 -0.153 1.00 23.32 C ATOM 1239 C VAL A 93 11.932 5.495 -0.181 1.00 3.11 C ATOM 1240 O VAL A 93 11.009 5.634 0.579 1.00 62.13 O ATOM 1241 CB VAL A 93 14.260 5.841 0.627 1.00 10.22 C ATOM 1242 CG1 VAL A 93 15.523 6.649 0.443 1.00 35.13 C ATOM 1243 CG2 VAL A 93 13.919 5.751 2.109 1.00 11.44 C ATOM 0 H VAL A 93 12.353 7.694 1.390 1.00 53.44 H new ATOM 0 HA VAL A 93 13.389 6.685 -1.179 1.00 23.32 H new ATOM 0 HB VAL A 93 14.427 4.838 0.235 1.00 10.22 H new ATOM 0 HG11 VAL A 93 16.337 6.184 1.000 1.00 35.13 H new ATOM 0 HG12 VAL A 93 15.782 6.684 -0.615 1.00 35.13 H new ATOM 0 HG13 VAL A 93 15.363 7.662 0.811 1.00 35.13 H new ATOM 0 HG21 VAL A 93 14.754 5.302 2.648 1.00 11.44 H new ATOM 0 HG22 VAL A 93 13.730 6.751 2.500 1.00 11.44 H new ATOM 0 HG23 VAL A 93 13.029 5.135 2.241 1.00 11.44 H new ATOM 1253 N CYS A 94 12.007 4.505 -1.082 1.00 70.41 N ATOM 1254 CA CYS A 94 11.026 3.428 -1.165 1.00 31.45 C ATOM 1255 C CYS A 94 10.789 2.815 0.205 1.00 41.25 C ATOM 1256 O CYS A 94 11.737 2.520 0.922 1.00 50.20 O ATOM 1257 CB CYS A 94 11.503 2.297 -2.096 1.00 54.44 C ATOM 1258 SG CYS A 94 11.558 2.650 -3.884 1.00 71.52 S ATOM 0 H CYS A 94 12.754 4.434 -1.773 1.00 70.41 H new ATOM 0 HA CYS A 94 10.111 3.871 -1.558 1.00 31.45 H new ATOM 0 HB2 CYS A 94 12.503 2.000 -1.780 1.00 54.44 H new ATOM 0 HB3 CYS A 94 10.852 1.437 -1.942 1.00 54.44 H new ATOM 0 HG CYS A 94 12.407 1.850 -4.458 1.00 71.52 H new ATOM 1263 N PRO A 95 9.531 2.580 0.567 1.00 34.00 N ATOM 1264 CA PRO A 95 9.185 1.959 1.846 1.00 50.51 C ATOM 1265 C PRO A 95 9.646 0.515 1.894 1.00 1.03 C ATOM 1266 O PRO A 95 9.787 -0.083 2.966 1.00 22.23 O ATOM 1267 CB PRO A 95 7.654 2.040 1.879 1.00 30.25 C ATOM 1268 CG PRO A 95 7.243 2.143 0.454 1.00 70.43 C ATOM 1269 CD PRO A 95 8.340 2.894 -0.242 1.00 44.42 C ATOM 0 HA PRO A 95 9.659 2.451 2.696 1.00 50.51 H new ATOM 0 HB2 PRO A 95 7.222 1.158 2.351 1.00 30.25 H new ATOM 0 HB3 PRO A 95 7.317 2.905 2.450 1.00 30.25 H new ATOM 0 HG2 PRO A 95 7.108 1.155 0.015 1.00 70.43 H new ATOM 0 HG3 PRO A 95 6.292 2.666 0.360 1.00 70.43 H new ATOM 0 HD2 PRO A 95 8.458 2.568 -1.275 1.00 44.42 H new ATOM 0 HD3 PRO A 95 8.141 3.965 -0.267 1.00 44.42 H new ATOM 1277 N LEU A 96 9.869 -0.035 0.718 1.00 12.12 N ATOM 1278 CA LEU A 96 10.233 -1.415 0.577 1.00 74.25 C ATOM 1279 C LEU A 96 11.733 -1.536 0.318 1.00 70.10 C ATOM 1280 O LEU A 96 12.424 -2.327 0.951 1.00 55.44 O ATOM 1281 CB LEU A 96 9.456 -2.019 -0.598 1.00 3.23 C ATOM 1282 CG LEU A 96 7.937 -1.829 -0.580 1.00 55.23 C ATOM 1283 CD1 LEU A 96 7.314 -2.475 -1.800 1.00 33.53 C ATOM 1284 CD2 LEU A 96 7.322 -2.375 0.698 1.00 13.45 C ATOM 0 H LEU A 96 9.801 0.471 -0.165 1.00 12.12 H new ATOM 0 HA LEU A 96 9.990 -1.951 1.495 1.00 74.25 H new ATOM 0 HB2 LEU A 96 9.843 -1.588 -1.521 1.00 3.23 H new ATOM 0 HB3 LEU A 96 9.666 -3.088 -0.633 1.00 3.23 H new ATOM 0 HG LEU A 96 7.730 -0.759 -0.608 1.00 55.23 H new ATOM 0 HD11 LEU A 96 6.234 -2.333 -1.775 1.00 33.53 H new ATOM 0 HD12 LEU A 96 7.720 -2.016 -2.702 1.00 33.53 H new ATOM 0 HD13 LEU A 96 7.540 -3.541 -1.802 1.00 33.53 H new ATOM 0 HD21 LEU A 96 6.243 -2.223 0.676 1.00 13.45 H new ATOM 0 HD22 LEU A 96 7.537 -3.441 0.779 1.00 13.45 H new ATOM 0 HD23 LEU A 96 7.745 -1.854 1.557 1.00 13.45 H new ATOM 1296 N ASP A 97 12.232 -0.722 -0.615 1.00 62.04 N ATOM 1297 CA ASP A 97 13.634 -0.842 -1.066 1.00 74.45 C ATOM 1298 C ASP A 97 14.591 0.023 -0.278 1.00 33.25 C ATOM 1299 O ASP A 97 15.784 -0.259 -0.229 1.00 42.30 O ATOM 1300 CB ASP A 97 13.782 -0.456 -2.527 1.00 45.14 C ATOM 1301 CG ASP A 97 13.199 -1.400 -3.508 1.00 72.25 C ATOM 1302 OD1 ASP A 97 13.123 -2.601 -3.233 1.00 70.22 O ATOM 1303 OD2 ASP A 97 12.805 -0.924 -4.584 1.00 21.14 O ATOM 0 H ASP A 97 11.701 0.019 -1.072 1.00 62.04 H new ATOM 0 HA ASP A 97 13.886 -1.891 -0.909 1.00 74.45 H new ATOM 0 HB2 ASP A 97 13.321 0.521 -2.673 1.00 45.14 H new ATOM 0 HB3 ASP A 97 14.844 -0.343 -2.747 1.00 45.14 H new ATOM 1308 N ASN A 98 14.069 1.080 0.329 1.00 35.04 N ATOM 1309 CA ASN A 98 14.894 2.116 0.973 1.00 30.41 C ATOM 1310 C ASN A 98 15.874 2.755 -0.028 1.00 11.25 C ATOM 1311 O ASN A 98 16.960 3.204 0.334 1.00 72.21 O ATOM 1312 CB ASN A 98 15.633 1.575 2.211 1.00 11.31 C ATOM 1313 CG ASN A 98 14.710 1.322 3.394 1.00 50.22 C ATOM 1314 OD1 ASN A 98 13.526 1.021 3.232 1.00 4.53 O ATOM 1315 ND2 ASN A 98 15.239 1.445 4.591 1.00 24.22 N ATOM 0 H ASN A 98 13.066 1.251 0.394 1.00 35.04 H new ATOM 0 HA ASN A 98 14.216 2.896 1.319 1.00 30.41 H new ATOM 0 HB2 ASN A 98 16.139 0.646 1.948 1.00 11.31 H new ATOM 0 HB3 ASN A 98 16.405 2.286 2.506 1.00 11.31 H new ATOM 0 HD21 ASN A 98 14.666 1.290 5.420 1.00 24.22 H new ATOM 0 HD22 ASN A 98 16.223 1.695 4.691 1.00 24.22 H new ATOM 1322 N ARG A 99 15.445 2.825 -1.285 1.00 42.13 N ATOM 1323 CA ARG A 99 16.191 3.499 -2.354 1.00 44.02 C ATOM 1324 C ARG A 99 15.451 4.776 -2.601 1.00 52.14 C ATOM 1325 O ARG A 99 14.257 4.806 -2.376 1.00 11.41 O ATOM 1326 CB ARG A 99 16.112 2.691 -3.648 1.00 74.13 C ATOM 1327 CG ARG A 99 16.629 1.280 -3.554 1.00 21.34 C ATOM 1328 CD ARG A 99 18.128 1.192 -3.400 1.00 61.45 C ATOM 1329 NE ARG A 99 18.540 -0.207 -3.245 1.00 34.35 N ATOM 1330 CZ ARG A 99 19.787 -0.639 -3.055 1.00 2.50 C ATOM 1331 NH1 ARG A 99 20.809 0.222 -3.011 1.00 44.24 N ATOM 1332 NH2 ARG A 99 20.008 -1.938 -2.919 1.00 34.52 N ATOM 0 H ARG A 99 14.565 2.414 -1.597 1.00 42.13 H new ATOM 0 HA ARG A 99 17.236 3.633 -2.073 1.00 44.02 H new ATOM 0 HB2 ARG A 99 15.073 2.659 -3.975 1.00 74.13 H new ATOM 0 HB3 ARG A 99 16.674 3.216 -4.421 1.00 74.13 H new ATOM 0 HG2 ARG A 99 16.156 0.785 -2.706 1.00 21.34 H new ATOM 0 HG3 ARG A 99 16.332 0.733 -4.449 1.00 21.34 H new ATOM 0 HD2 ARG A 99 18.617 1.628 -4.271 1.00 61.45 H new ATOM 0 HD3 ARG A 99 18.446 1.771 -2.533 1.00 61.45 H new ATOM 0 HE ARG A 99 17.806 -0.914 -3.286 1.00 34.35 H new ATOM 0 HH11 ARG A 99 20.639 1.221 -3.123 1.00 44.24 H new ATOM 0 HH12 ARG A 99 21.759 -0.121 -2.865 1.00 44.24 H new ATOM 0 HH21 ARG A 99 19.229 -2.595 -2.960 1.00 34.52 H new ATOM 0 HH22 ARG A 99 20.957 -2.281 -2.773 1.00 34.52 H new ATOM 1346 N GLU A 100 16.110 5.816 -3.053 1.00 51.15 N ATOM 1347 CA GLU A 100 15.400 7.080 -3.245 1.00 32.21 C ATOM 1348 C GLU A 100 14.294 6.903 -4.283 1.00 24.33 C ATOM 1349 O GLU A 100 14.549 6.444 -5.412 1.00 52.10 O ATOM 1350 CB GLU A 100 16.348 8.215 -3.637 1.00 23.43 C ATOM 1351 CG GLU A 100 15.655 9.568 -3.747 1.00 70.34 C ATOM 1352 CD GLU A 100 16.604 10.692 -4.063 1.00 0.12 C ATOM 1353 OE1 GLU A 100 17.529 10.939 -3.269 1.00 73.04 O ATOM 1354 OE2 GLU A 100 16.430 11.350 -5.107 1.00 53.42 O ATOM 0 H GLU A 100 17.102 5.827 -3.291 1.00 51.15 H new ATOM 0 HA GLU A 100 14.950 7.362 -2.293 1.00 32.21 H new ATOM 0 HB2 GLU A 100 17.147 8.283 -2.899 1.00 23.43 H new ATOM 0 HB3 GLU A 100 16.815 7.975 -4.592 1.00 23.43 H new ATOM 0 HG2 GLU A 100 14.891 9.516 -4.523 1.00 70.34 H new ATOM 0 HG3 GLU A 100 15.143 9.785 -2.809 1.00 70.34 H new ATOM 1361 N TRP A 101 13.080 7.261 -3.897 1.00 21.35 N ATOM 1362 CA TRP A 101 11.919 7.018 -4.713 1.00 64.20 C ATOM 1363 C TRP A 101 11.872 7.977 -5.898 1.00 25.11 C ATOM 1364 O TRP A 101 12.147 9.173 -5.761 1.00 43.01 O ATOM 1365 CB TRP A 101 10.628 7.134 -3.867 1.00 42.20 C ATOM 1366 CG TRP A 101 9.385 7.302 -4.691 1.00 31.05 C ATOM 1367 CD1 TRP A 101 8.849 8.474 -5.119 1.00 70.51 C ATOM 1368 CD2 TRP A 101 8.539 6.275 -5.189 1.00 41.32 C ATOM 1369 NE1 TRP A 101 7.724 8.243 -5.857 1.00 62.51 N ATOM 1370 CE2 TRP A 101 7.508 6.903 -5.917 1.00 72.10 C ATOM 1371 CE3 TRP A 101 8.552 4.891 -5.096 1.00 62.32 C ATOM 1372 CZ2 TRP A 101 6.498 6.195 -6.543 1.00 44.12 C ATOM 1373 CZ3 TRP A 101 7.546 4.184 -5.723 1.00 51.24 C ATOM 1374 CH2 TRP A 101 6.535 4.842 -6.438 1.00 2.41 C ATOM 0 H TRP A 101 12.880 7.726 -3.011 1.00 21.35 H new ATOM 0 HA TRP A 101 11.987 6.003 -5.104 1.00 64.20 H new ATOM 0 HB2 TRP A 101 10.527 6.242 -3.249 1.00 42.20 H new ATOM 0 HB3 TRP A 101 10.722 7.982 -3.189 1.00 42.20 H new ATOM 0 HD1 TRP A 101 9.256 9.452 -4.906 1.00 70.51 H new ATOM 0 HE1 TRP A 101 7.142 8.959 -6.292 1.00 62.51 H new ATOM 0 HE3 TRP A 101 9.329 4.380 -4.547 1.00 62.32 H new ATOM 0 HZ2 TRP A 101 5.714 6.697 -7.091 1.00 44.12 H new ATOM 0 HZ3 TRP A 101 7.537 3.106 -5.662 1.00 51.24 H new ATOM 0 HH2 TRP A 101 5.765 4.257 -6.918 1.00 2.41 H new ATOM 1385 N GLU A 102 11.532 7.441 -7.056 1.00 1.21 N ATOM 1386 CA GLU A 102 11.369 8.231 -8.261 1.00 54.12 C ATOM 1387 C GLU A 102 10.035 7.903 -8.919 1.00 24.24 C ATOM 1388 O GLU A 102 9.662 6.727 -9.018 1.00 1.34 O ATOM 1389 CB GLU A 102 12.519 7.958 -9.229 1.00 21.41 C ATOM 1390 CG GLU A 102 13.867 8.438 -8.729 1.00 2.43 C ATOM 1391 CD GLU A 102 14.995 8.081 -9.659 1.00 21.22 C ATOM 1392 OE1 GLU A 102 15.085 8.661 -10.763 1.00 14.55 O ATOM 1393 OE2 GLU A 102 15.809 7.211 -9.295 1.00 23.34 O ATOM 0 H GLU A 102 11.361 6.444 -7.187 1.00 1.21 H new ATOM 0 HA GLU A 102 11.381 9.288 -7.997 1.00 54.12 H new ATOM 0 HB2 GLU A 102 12.574 6.886 -9.420 1.00 21.41 H new ATOM 0 HB3 GLU A 102 12.302 8.441 -10.182 1.00 21.41 H new ATOM 0 HG2 GLU A 102 13.837 9.520 -8.600 1.00 2.43 H new ATOM 0 HG3 GLU A 102 14.061 8.005 -7.748 1.00 2.43 H new ATOM 1400 N PHE A 103 9.320 8.926 -9.364 1.00 51.42 N ATOM 1401 CA PHE A 103 8.042 8.730 -10.037 1.00 64.52 C ATOM 1402 C PHE A 103 8.268 8.354 -11.484 1.00 34.51 C ATOM 1403 O PHE A 103 9.069 8.979 -12.181 1.00 4.30 O ATOM 1404 CB PHE A 103 7.184 9.998 -9.994 1.00 2.43 C ATOM 1405 CG PHE A 103 6.602 10.329 -8.657 1.00 54.45 C ATOM 1406 CD1 PHE A 103 5.437 9.721 -8.233 1.00 63.52 C ATOM 1407 CD2 PHE A 103 7.212 11.252 -7.836 1.00 34.34 C ATOM 1408 CE1 PHE A 103 4.885 10.031 -7.008 1.00 54.42 C ATOM 1409 CE2 PHE A 103 6.667 11.574 -6.609 1.00 32.54 C ATOM 1410 CZ PHE A 103 5.500 10.958 -6.193 1.00 75.34 C ATOM 0 H PHE A 103 9.603 9.902 -9.272 1.00 51.42 H new ATOM 0 HA PHE A 103 7.519 7.930 -9.513 1.00 64.52 H new ATOM 0 HB2 PHE A 103 7.792 10.840 -10.326 1.00 2.43 H new ATOM 0 HB3 PHE A 103 6.369 9.891 -10.710 1.00 2.43 H new ATOM 0 HD1 PHE A 103 4.953 8.994 -8.868 1.00 63.52 H new ATOM 0 HD2 PHE A 103 8.127 11.729 -8.156 1.00 34.34 H new ATOM 0 HE1 PHE A 103 3.973 9.549 -6.688 1.00 54.42 H new ATOM 0 HE2 PHE A 103 7.150 12.304 -5.976 1.00 32.54 H new ATOM 0 HZ PHE A 103 5.072 11.203 -5.232 1.00 75.34 H new ATOM 1420 N GLN A 104 7.580 7.330 -11.920 1.00 33.25 N ATOM 1421 CA GLN A 104 7.647 6.876 -13.289 1.00 40.22 C ATOM 1422 C GLN A 104 6.593 7.582 -14.123 1.00 43.44 C ATOM 1423 O GLN A 104 6.916 8.294 -15.076 1.00 22.10 O ATOM 1424 CB GLN A 104 7.453 5.364 -13.330 1.00 72.32 C ATOM 1425 CG GLN A 104 7.511 4.740 -14.706 1.00 33.24 C ATOM 1426 CD GLN A 104 7.305 3.245 -14.647 1.00 32.32 C ATOM 1427 OE1 GLN A 104 6.183 2.756 -14.721 1.00 61.13 O ATOM 1428 NE2 GLN A 104 8.380 2.516 -14.504 1.00 13.42 N ATOM 0 H GLN A 104 6.952 6.782 -11.332 1.00 33.25 H new ATOM 0 HA GLN A 104 8.625 7.115 -13.708 1.00 40.22 H new ATOM 0 HB2 GLN A 104 8.217 4.900 -12.707 1.00 72.32 H new ATOM 0 HB3 GLN A 104 6.488 5.126 -12.882 1.00 72.32 H new ATOM 0 HG2 GLN A 104 6.748 5.188 -15.342 1.00 33.24 H new ATOM 0 HG3 GLN A 104 8.476 4.957 -15.164 1.00 33.24 H new ATOM 0 HE21 GLN A 104 9.295 2.963 -14.447 1.00 13.42 H new ATOM 0 HE22 GLN A 104 8.304 1.500 -14.450 1.00 13.42 H new