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 171:sc= 0.635 USER MOD Set 1.2: A 77 HIS :FLIP no HE2:sc= -2.88! C(o=-2.8!,f=-1.9!) USER MOD Set 1.3: A 94 CYS SG : rot 160:sc= 0.378 USER MOD Set 2.1: A 42 CYS SG : rot 30:sc= 1.34 USER MOD Set 2.2: A 45 CYS SG : rot -67:sc= 0.822 USER MOD Set 2.3: A 53 CYS SG : rot 83:sc= 1.83 USER MOD Set 2.4: A 56 CYS SG : rot 146:sc= -2.94! USER MOD Set 2.5: A 68 CYS SG : rot 155:sc= 2.13 USER MOD Set 2.6: A 69 THR OG1 : rot -110:sc= -2.7! USER MOD Set 2.7: A 80 HIS : no HE2:sc= -0.215 K(o=-0.77,f=-3.3) USER MOD Set 2.8: A 82 HIS : no HE2:sc= -0.118 K(o=-0.77,f=-2.5) USER MOD Set 2.9: A 83 CYS SG : rot -171:sc= -0.925 USER MOD Single : A 41 ASN : amide:sc= -0.449 X(o=-0.45,f=0) USER MOD Single : A 47 ASN : amide:sc= -0.718! C(o=-0.72!,f=-3.6!) USER MOD Single : A 48 HIS : no HD1:sc= -0.202 X(o=-0.2,f=-0.24) USER MOD Single : A 50 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 57 GLN : amide:sc= 1.16 K(o=1.2,f=-1.2!) USER MOD Single : A 76 ASN : amide:sc= -0.189 K(o=-0.19,f=-0.96) USER MOD Single : A 85 SER OG : rot 77:sc= 1.28 USER MOD Single : A 89 LYS NZ :NH3+ -172:sc=-0.00924 (180deg=-0.104) USER MOD Single : A 90 THR OG1 : rot -28:sc= 0.0905 USER MOD Single : A 92 GLN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 98 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 104 GLN : amide:sc= -0.633 X(o=-0.63,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 436 N ASP A 40 1.271 -5.087 -6.834 1.00 31.41 N ATOM 437 CA ASP A 40 -0.153 -5.130 -7.141 1.00 41.41 C ATOM 438 C ASP A 40 -0.932 -4.674 -5.932 1.00 22.55 C ATOM 439 O ASP A 40 -2.163 -4.610 -5.948 1.00 24.34 O ATOM 440 CB ASP A 40 -0.618 -6.520 -7.543 1.00 2.10 C ATOM 441 CG ASP A 40 0.080 -7.064 -8.769 1.00 62.15 C ATOM 442 OD1 ASP A 40 0.173 -6.343 -9.786 1.00 1.31 O ATOM 443 OD2 ASP A 40 0.552 -8.221 -8.722 1.00 64.24 O ATOM 0 HA ASP A 40 -0.329 -4.469 -7.989 1.00 41.41 H new ATOM 0 HB2 ASP A 40 -0.454 -7.203 -6.710 1.00 2.10 H new ATOM 0 HB3 ASP A 40 -1.692 -6.495 -7.728 1.00 2.10 H new ATOM 448 N ASN A 41 -0.206 -4.386 -4.880 1.00 14.35 N ATOM 449 CA ASN A 41 -0.762 -3.828 -3.680 1.00 54.41 C ATOM 450 C ASN A 41 0.016 -2.607 -3.265 1.00 51.12 C ATOM 451 O ASN A 41 1.236 -2.559 -3.387 1.00 1.33 O ATOM 452 CB ASN A 41 -0.775 -4.855 -2.539 1.00 50.22 C ATOM 453 CG ASN A 41 -1.862 -5.899 -2.698 1.00 52.54 C ATOM 454 OD1 ASN A 41 -1.657 -6.953 -3.296 1.00 54.11 O ATOM 455 ND2 ASN A 41 -3.023 -5.610 -2.153 1.00 41.41 N ATOM 0 H ASN A 41 0.802 -4.536 -4.836 1.00 14.35 H new ATOM 0 HA ASN A 41 -1.793 -3.544 -3.890 1.00 54.41 H new ATOM 0 HB2 ASN A 41 0.194 -5.351 -2.492 1.00 50.22 H new ATOM 0 HB3 ASN A 41 -0.913 -4.335 -1.591 1.00 50.22 H new ATOM 0 HD21 ASN A 41 -3.796 -6.272 -2.218 1.00 41.41 H new ATOM 0 HD22 ASN A 41 -3.151 -4.723 -1.665 1.00 41.41 H new ATOM 462 N CYS A 42 -0.694 -1.612 -2.802 1.00 52.44 N ATOM 463 CA CYS A 42 -0.071 -0.455 -2.221 1.00 2.41 C ATOM 464 C CYS A 42 0.324 -0.854 -0.839 1.00 44.25 C ATOM 465 O CYS A 42 -0.531 -1.124 -0.045 1.00 42.20 O ATOM 466 CB CYS A 42 -1.101 0.671 -2.112 1.00 11.05 C ATOM 467 SG CYS A 42 -0.459 2.283 -1.554 1.00 22.02 S ATOM 0 H CYS A 42 -1.713 -1.581 -2.817 1.00 52.44 H new ATOM 0 HA CYS A 42 0.776 -0.116 -2.818 1.00 2.41 H new ATOM 0 HB2 CYS A 42 -1.569 0.805 -3.087 1.00 11.05 H new ATOM 0 HB3 CYS A 42 -1.885 0.355 -1.423 1.00 11.05 H new ATOM 0 HG CYS A 42 0.779 2.410 -1.928 1.00 22.02 H new ATOM 472 N ALA A 43 1.590 -0.887 -0.549 1.00 60.41 N ATOM 473 CA ALA A 43 2.038 -1.367 0.754 1.00 1.32 C ATOM 474 C ALA A 43 1.850 -0.296 1.805 1.00 33.15 C ATOM 475 O ALA A 43 1.835 -0.574 2.999 1.00 43.30 O ATOM 476 CB ALA A 43 3.494 -1.775 0.688 1.00 4.13 C ATOM 0 H ALA A 43 2.336 -0.594 -1.180 1.00 60.41 H new ATOM 0 HA ALA A 43 1.438 -2.235 1.027 1.00 1.32 H new ATOM 0 HB1 ALA A 43 3.817 -2.131 1.666 1.00 4.13 H new ATOM 0 HB2 ALA A 43 3.616 -2.571 -0.047 1.00 4.13 H new ATOM 0 HB3 ALA A 43 4.100 -0.917 0.397 1.00 4.13 H new ATOM 482 N ILE A 44 1.700 0.926 1.343 1.00 14.34 N ATOM 483 CA ILE A 44 1.652 2.074 2.214 1.00 24.42 C ATOM 484 C ILE A 44 0.363 2.088 3.035 1.00 12.21 C ATOM 485 O ILE A 44 0.378 2.335 4.234 1.00 21.31 O ATOM 486 CB ILE A 44 1.813 3.362 1.403 1.00 35.23 C ATOM 487 CG1 ILE A 44 3.109 3.254 0.598 1.00 32.31 C ATOM 488 CG2 ILE A 44 1.854 4.576 2.326 1.00 12.25 C ATOM 489 CD1 ILE A 44 3.394 4.432 -0.290 1.00 21.02 C ATOM 0 H ILE A 44 1.608 1.149 0.352 1.00 14.34 H new ATOM 0 HA ILE A 44 2.482 2.010 2.917 1.00 24.42 H new ATOM 0 HB ILE A 44 0.964 3.490 0.731 1.00 35.23 H new ATOM 0 HG12 ILE A 44 3.942 3.128 1.290 1.00 32.31 H new ATOM 0 HG13 ILE A 44 3.066 2.355 -0.016 1.00 32.31 H new ATOM 0 HG21 ILE A 44 1.969 5.482 1.731 1.00 12.25 H new ATOM 0 HG22 ILE A 44 0.926 4.631 2.896 1.00 12.25 H new ATOM 0 HG23 ILE A 44 2.696 4.483 3.012 1.00 12.25 H new ATOM 0 HD11 ILE A 44 4.331 4.268 -0.822 1.00 21.02 H new ATOM 0 HD12 ILE A 44 2.584 4.549 -1.010 1.00 21.02 H new ATOM 0 HD13 ILE A 44 3.474 5.334 0.317 1.00 21.02 H new ATOM 501 N CYS A 45 -0.738 1.814 2.374 1.00 70.12 N ATOM 502 CA CYS A 45 -2.024 1.660 3.043 1.00 30.14 C ATOM 503 C CYS A 45 -2.294 0.173 3.210 1.00 22.52 C ATOM 504 O CYS A 45 -3.085 -0.266 4.049 1.00 3.22 O ATOM 505 CB CYS A 45 -3.102 2.285 2.163 1.00 73.01 C ATOM 506 SG CYS A 45 -3.206 1.564 0.491 1.00 23.10 S ATOM 0 H CYS A 45 -0.775 1.691 1.362 1.00 70.12 H new ATOM 0 HA CYS A 45 -2.022 2.147 4.018 1.00 30.14 H new ATOM 0 HB2 CYS A 45 -4.068 2.174 2.656 1.00 73.01 H new ATOM 0 HB3 CYS A 45 -2.910 3.354 2.075 1.00 73.01 H new ATOM 0 HG CYS A 45 -2.126 1.852 -0.173 1.00 23.10 H new ATOM 511 N ARG A 46 -1.598 -0.566 2.382 1.00 13.40 N ATOM 512 CA ARG A 46 -1.684 -1.992 2.236 1.00 52.45 C ATOM 513 C ARG A 46 -3.056 -2.412 1.744 1.00 72.44 C ATOM 514 O ARG A 46 -3.757 -3.209 2.372 1.00 12.01 O ATOM 515 CB ARG A 46 -1.191 -2.769 3.449 1.00 45.02 C ATOM 516 CG ARG A 46 -0.911 -4.227 3.129 1.00 13.12 C ATOM 517 CD ARG A 46 -0.394 -4.993 4.327 1.00 1.12 C ATOM 518 NE ARG A 46 0.908 -4.523 4.812 1.00 52.34 N ATOM 519 CZ ARG A 46 1.539 -5.037 5.869 1.00 33.12 C ATOM 520 NH1 ARG A 46 0.986 -6.026 6.546 1.00 34.25 N ATOM 521 NH2 ARG A 46 2.713 -4.561 6.243 1.00 55.54 N ATOM 0 H ARG A 46 -0.910 -0.155 1.750 1.00 13.40 H new ATOM 0 HA ARG A 46 -0.976 -2.272 1.456 1.00 52.45 H new ATOM 0 HB2 ARG A 46 -0.283 -2.303 3.831 1.00 45.02 H new ATOM 0 HB3 ARG A 46 -1.937 -2.711 4.242 1.00 45.02 H new ATOM 0 HG2 ARG A 46 -1.825 -4.698 2.767 1.00 13.12 H new ATOM 0 HG3 ARG A 46 -0.181 -4.285 2.322 1.00 13.12 H new ATOM 0 HD2 ARG A 46 -1.121 -4.919 5.136 1.00 1.12 H new ATOM 0 HD3 ARG A 46 -0.315 -6.048 4.066 1.00 1.12 H new ATOM 0 HE ARG A 46 1.358 -3.757 4.311 1.00 52.34 H new ATOM 0 HH11 ARG A 46 0.079 -6.395 6.260 1.00 34.25 H new ATOM 0 HH12 ARG A 46 1.466 -6.421 7.355 1.00 34.25 H new ATOM 0 HH21 ARG A 46 3.142 -3.796 5.723 1.00 55.54 H new ATOM 0 HH22 ARG A 46 3.190 -4.958 7.052 1.00 55.54 H new ATOM 535 N ASN A 47 -3.459 -1.798 0.634 1.00 74.20 N ATOM 536 CA ASN A 47 -4.664 -2.211 -0.083 1.00 34.42 C ATOM 537 C ASN A 47 -4.288 -2.514 -1.539 1.00 62.31 C ATOM 538 O ASN A 47 -3.113 -2.478 -1.883 1.00 13.21 O ATOM 539 CB ASN A 47 -5.772 -1.145 -0.021 1.00 12.30 C ATOM 540 CG ASN A 47 -7.132 -1.751 -0.324 1.00 54.24 C ATOM 541 OD1 ASN A 47 -7.388 -2.900 0.015 1.00 43.04 O ATOM 542 ND2 ASN A 47 -7.998 -1.012 -0.955 1.00 42.32 N ATOM 0 H ASN A 47 -2.968 -1.011 0.210 1.00 74.20 H new ATOM 0 HA ASN A 47 -5.065 -3.104 0.397 1.00 34.42 H new ATOM 0 HB2 ASN A 47 -5.786 -0.688 0.969 1.00 12.30 H new ATOM 0 HB3 ASN A 47 -5.557 -0.351 -0.736 1.00 12.30 H new ATOM 0 HD21 ASN A 47 -8.920 -1.386 -1.180 1.00 42.32 H new ATOM 0 HD22 ASN A 47 -7.755 -0.059 -1.224 1.00 42.32 H new ATOM 549 N HIS A 48 -5.265 -2.805 -2.383 1.00 64.12 N ATOM 550 CA HIS A 48 -5.006 -3.178 -3.780 1.00 2.44 C ATOM 551 C HIS A 48 -4.409 -1.998 -4.583 1.00 51.34 C ATOM 552 O HIS A 48 -4.621 -0.827 -4.239 1.00 61.04 O ATOM 553 CB HIS A 48 -6.289 -3.693 -4.442 1.00 52.32 C ATOM 554 CG HIS A 48 -6.070 -4.309 -5.785 1.00 21.20 C ATOM 555 ND1 HIS A 48 -6.750 -3.930 -6.917 1.00 25.31 N ATOM 556 CD2 HIS A 48 -5.231 -5.296 -6.165 1.00 53.42 C ATOM 557 CE1 HIS A 48 -6.339 -4.665 -7.935 1.00 63.34 C ATOM 558 NE2 HIS A 48 -5.422 -5.495 -7.503 1.00 62.02 N ATOM 0 H HIS A 48 -6.253 -2.792 -2.131 1.00 64.12 H new ATOM 0 HA HIS A 48 -4.267 -3.979 -3.780 1.00 2.44 H new ATOM 0 HB2 HIS A 48 -6.754 -4.429 -3.787 1.00 52.32 H new ATOM 0 HB3 HIS A 48 -6.992 -2.866 -4.542 1.00 52.32 H new ATOM 0 HD2 HIS A 48 -4.538 -5.829 -5.530 1.00 53.42 H new ATOM 0 HE1 HIS A 48 -6.698 -4.594 -8.951 1.00 63.34 H new ATOM 0 HE2 HIS A 48 -4.929 -6.181 -8.075 1.00 62.02 H new ATOM 566 N ILE A 49 -3.673 -2.321 -5.658 1.00 10.24 N ATOM 567 CA ILE A 49 -2.943 -1.324 -6.438 1.00 25.23 C ATOM 568 C ILE A 49 -3.844 -0.260 -7.061 1.00 34.44 C ATOM 569 O ILE A 49 -3.565 0.928 -6.946 1.00 43.34 O ATOM 570 CB ILE A 49 -2.082 -1.979 -7.570 1.00 50.24 C ATOM 571 CG1 ILE A 49 -1.332 -0.912 -8.354 1.00 23.43 C ATOM 572 CG2 ILE A 49 -2.921 -2.850 -8.495 1.00 43.40 C ATOM 573 CD1 ILE A 49 -0.380 -0.145 -7.488 1.00 3.12 C ATOM 0 H ILE A 49 -3.571 -3.275 -6.005 1.00 10.24 H new ATOM 0 HA ILE A 49 -2.290 -0.835 -5.715 1.00 25.23 H new ATOM 0 HB ILE A 49 -1.354 -2.634 -7.091 1.00 50.24 H new ATOM 0 HG12 ILE A 49 -0.782 -1.381 -9.170 1.00 23.43 H new ATOM 0 HG13 ILE A 49 -2.047 -0.224 -8.805 1.00 23.43 H new ATOM 0 HG21 ILE A 49 -2.283 -3.284 -9.265 1.00 43.40 H new ATOM 0 HG22 ILE A 49 -3.388 -3.649 -7.918 1.00 43.40 H new ATOM 0 HG23 ILE A 49 -3.694 -2.242 -8.965 1.00 43.40 H new ATOM 0 HD11 ILE A 49 0.134 0.606 -8.088 1.00 3.12 H new ATOM 0 HD12 ILE A 49 -0.932 0.346 -6.687 1.00 3.12 H new ATOM 0 HD13 ILE A 49 0.352 -0.829 -7.058 1.00 3.12 H new ATOM 585 N MET A 50 -4.929 -0.662 -7.671 1.00 12.21 N ATOM 586 CA MET A 50 -5.807 0.301 -8.271 1.00 30.14 C ATOM 587 C MET A 50 -7.227 0.183 -7.761 1.00 55.22 C ATOM 588 O MET A 50 -8.042 -0.558 -8.294 1.00 11.43 O ATOM 589 CB MET A 50 -5.693 0.392 -9.818 1.00 31.23 C ATOM 590 CG MET A 50 -5.459 -0.917 -10.587 1.00 72.42 C ATOM 591 SD MET A 50 -6.746 -2.165 -10.383 1.00 70.45 S ATOM 592 CE MET A 50 -6.188 -3.404 -11.550 1.00 23.31 C ATOM 0 H MET A 50 -5.220 -1.635 -7.763 1.00 12.21 H new ATOM 0 HA MET A 50 -5.451 1.274 -7.932 1.00 30.14 H new ATOM 0 HB2 MET A 50 -6.608 0.847 -10.197 1.00 31.23 H new ATOM 0 HB3 MET A 50 -4.876 1.073 -10.056 1.00 31.23 H new ATOM 0 HG2 MET A 50 -5.364 -0.685 -11.648 1.00 72.42 H new ATOM 0 HG3 MET A 50 -4.508 -1.343 -10.268 1.00 72.42 H new ATOM 0 HE1 MET A 50 -6.880 -4.247 -11.545 1.00 23.31 H new ATOM 0 HE2 MET A 50 -6.151 -2.972 -12.550 1.00 23.31 H new ATOM 0 HE3 MET A 50 -5.194 -3.749 -11.267 1.00 23.31 H new ATOM 602 N ASP A 51 -7.486 0.906 -6.698 1.00 40.33 N ATOM 603 CA ASP A 51 -8.770 0.897 -6.013 1.00 33.54 C ATOM 604 C ASP A 51 -8.720 2.006 -4.962 1.00 40.42 C ATOM 605 O ASP A 51 -7.828 2.868 -5.015 1.00 74.54 O ATOM 606 CB ASP A 51 -9.020 -0.488 -5.349 1.00 13.51 C ATOM 607 CG ASP A 51 -10.476 -0.721 -4.921 1.00 71.45 C ATOM 608 OD1 ASP A 51 -11.281 -1.200 -5.747 1.00 13.03 O ATOM 609 OD2 ASP A 51 -10.822 -0.425 -3.759 1.00 72.30 O ATOM 0 H ASP A 51 -6.802 1.531 -6.272 1.00 40.33 H new ATOM 0 HA ASP A 51 -9.589 1.069 -6.712 1.00 33.54 H new ATOM 0 HB2 ASP A 51 -8.727 -1.272 -6.047 1.00 13.51 H new ATOM 0 HB3 ASP A 51 -8.376 -0.582 -4.475 1.00 13.51 H new ATOM 614 N LEU A 52 -9.646 1.991 -4.046 1.00 54.23 N ATOM 615 CA LEU A 52 -9.721 2.946 -2.965 1.00 61.34 C ATOM 616 C LEU A 52 -8.662 2.637 -1.921 1.00 5.14 C ATOM 617 O LEU A 52 -8.316 1.483 -1.713 1.00 1.31 O ATOM 618 CB LEU A 52 -11.126 2.863 -2.363 1.00 64.13 C ATOM 619 CG LEU A 52 -12.247 3.401 -3.262 1.00 53.21 C ATOM 620 CD1 LEU A 52 -13.613 2.973 -2.754 1.00 71.40 C ATOM 621 CD2 LEU A 52 -12.178 4.919 -3.319 1.00 2.24 C ATOM 0 H LEU A 52 -10.393 1.297 -4.026 1.00 54.23 H new ATOM 0 HA LEU A 52 -9.536 3.956 -3.330 1.00 61.34 H new ATOM 0 HB2 LEU A 52 -11.341 1.822 -2.122 1.00 64.13 H new ATOM 0 HB3 LEU A 52 -11.136 3.416 -1.424 1.00 64.13 H new ATOM 0 HG LEU A 52 -12.107 2.987 -4.261 1.00 53.21 H new ATOM 0 HD11 LEU A 52 -14.386 3.370 -3.412 1.00 71.40 H new ATOM 0 HD12 LEU A 52 -13.671 1.885 -2.740 1.00 71.40 H new ATOM 0 HD13 LEU A 52 -13.763 3.357 -1.745 1.00 71.40 H new ATOM 0 HD21 LEU A 52 -12.976 5.296 -3.959 1.00 2.24 H new ATOM 0 HD22 LEU A 52 -12.295 5.326 -2.315 1.00 2.24 H new ATOM 0 HD23 LEU A 52 -11.213 5.224 -3.724 1.00 2.24 H new ATOM 633 N CYS A 53 -8.114 3.666 -1.296 1.00 61.32 N ATOM 634 CA CYS A 53 -7.175 3.457 -0.206 1.00 63.12 C ATOM 635 C CYS A 53 -7.934 3.024 1.054 1.00 44.33 C ATOM 636 O CYS A 53 -9.168 2.937 1.054 1.00 13.54 O ATOM 637 CB CYS A 53 -6.387 4.744 0.097 1.00 54.21 C ATOM 638 SG CYS A 53 -5.619 5.550 -1.349 1.00 31.23 S ATOM 0 H CYS A 53 -8.300 4.643 -1.521 1.00 61.32 H new ATOM 0 HA CYS A 53 -6.473 2.679 -0.506 1.00 63.12 H new ATOM 0 HB2 CYS A 53 -7.059 5.457 0.575 1.00 54.21 H new ATOM 0 HB3 CYS A 53 -5.605 4.510 0.819 1.00 54.21 H new ATOM 0 HG CYS A 53 -6.503 6.284 -1.957 1.00 31.23 H new ATOM 643 N ILE A 54 -7.172 2.794 2.107 1.00 52.22 N ATOM 644 CA ILE A 54 -7.660 2.362 3.427 1.00 13.23 C ATOM 645 C ILE A 54 -8.931 3.063 3.875 1.00 42.13 C ATOM 646 O ILE A 54 -10.006 2.480 3.907 1.00 53.34 O ATOM 647 CB ILE A 54 -6.574 2.637 4.486 1.00 51.44 C ATOM 648 CG1 ILE A 54 -5.772 3.922 4.143 1.00 70.13 C ATOM 649 CG2 ILE A 54 -5.690 1.441 4.675 1.00 31.44 C ATOM 650 CD1 ILE A 54 -4.666 4.252 5.108 1.00 23.13 C ATOM 0 H ILE A 54 -6.158 2.903 2.078 1.00 52.22 H new ATOM 0 HA ILE A 54 -7.887 1.300 3.330 1.00 13.23 H new ATOM 0 HB ILE A 54 -7.065 2.819 5.442 1.00 51.44 H new ATOM 0 HG12 ILE A 54 -5.345 3.811 3.146 1.00 70.13 H new ATOM 0 HG13 ILE A 54 -6.463 4.764 4.102 1.00 70.13 H new ATOM 0 HG21 ILE A 54 -4.933 1.663 5.427 1.00 31.44 H new ATOM 0 HG22 ILE A 54 -6.291 0.593 5.004 1.00 31.44 H new ATOM 0 HG23 ILE A 54 -5.202 1.196 3.731 1.00 31.44 H new ATOM 0 HD11 ILE A 54 -4.163 5.164 4.787 1.00 23.13 H new ATOM 0 HD12 ILE A 54 -5.084 4.399 6.104 1.00 23.13 H new ATOM 0 HD13 ILE A 54 -3.949 3.432 5.133 1.00 23.13 H new ATOM 662 N GLU A 55 -8.790 4.299 4.221 1.00 60.10 N ATOM 663 CA GLU A 55 -9.860 5.083 4.743 1.00 34.42 C ATOM 664 C GLU A 55 -10.604 5.737 3.624 1.00 55.14 C ATOM 665 O GLU A 55 -11.700 6.187 3.806 1.00 64.13 O ATOM 666 CB GLU A 55 -9.286 6.122 5.663 1.00 0.24 C ATOM 667 CG GLU A 55 -8.553 5.499 6.831 1.00 64.12 C ATOM 668 CD GLU A 55 -7.886 6.517 7.714 1.00 14.54 C ATOM 669 OE1 GLU A 55 -7.971 7.725 7.409 1.00 61.42 O ATOM 670 OE2 GLU A 55 -7.234 6.114 8.691 1.00 54.14 O ATOM 0 H GLU A 55 -7.907 4.804 4.147 1.00 60.10 H new ATOM 0 HA GLU A 55 -10.555 4.449 5.293 1.00 34.42 H new ATOM 0 HB2 GLU A 55 -8.603 6.763 5.106 1.00 0.24 H new ATOM 0 HB3 GLU A 55 -10.088 6.759 6.036 1.00 0.24 H new ATOM 0 HG2 GLU A 55 -9.256 4.915 7.425 1.00 64.12 H new ATOM 0 HG3 GLU A 55 -7.802 4.805 6.454 1.00 64.12 H new ATOM 677 N CYS A 56 -9.995 5.771 2.452 1.00 70.21 N ATOM 678 CA CYS A 56 -10.595 6.432 1.291 1.00 55.55 C ATOM 679 C CYS A 56 -11.933 5.823 0.886 1.00 43.14 C ATOM 680 O CYS A 56 -12.847 6.542 0.473 1.00 2.25 O ATOM 681 CB CYS A 56 -9.634 6.458 0.130 1.00 44.53 C ATOM 682 SG CYS A 56 -8.163 7.461 0.468 1.00 65.31 S ATOM 0 H CYS A 56 -9.084 5.350 2.272 1.00 70.21 H new ATOM 0 HA CYS A 56 -10.804 7.459 1.591 1.00 55.55 H new ATOM 0 HB2 CYS A 56 -9.328 5.439 -0.107 1.00 44.53 H new ATOM 0 HB3 CYS A 56 -10.143 6.851 -0.750 1.00 44.53 H new ATOM 0 HG CYS A 56 -7.134 6.936 -0.128 1.00 65.31 H new ATOM 687 N GLN A 57 -12.051 4.518 0.999 1.00 23.11 N ATOM 688 CA GLN A 57 -13.330 3.868 0.777 1.00 52.25 C ATOM 689 C GLN A 57 -14.383 4.314 1.800 1.00 54.21 C ATOM 690 O GLN A 57 -15.533 4.566 1.449 1.00 34.54 O ATOM 691 CB GLN A 57 -13.172 2.343 0.690 1.00 12.13 C ATOM 692 CG GLN A 57 -12.381 1.682 1.820 1.00 64.52 C ATOM 693 CD GLN A 57 -13.194 1.454 3.081 1.00 73.12 C ATOM 694 OE1 GLN A 57 -14.405 1.251 3.025 1.00 62.12 O ATOM 695 NE2 GLN A 57 -12.540 1.492 4.221 1.00 54.31 N ATOM 0 H GLN A 57 -11.286 3.888 1.241 1.00 23.11 H new ATOM 0 HA GLN A 57 -13.708 4.192 -0.193 1.00 52.25 H new ATOM 0 HB2 GLN A 57 -14.166 1.896 0.660 1.00 12.13 H new ATOM 0 HB3 GLN A 57 -12.686 2.102 -0.255 1.00 12.13 H new ATOM 0 HG2 GLN A 57 -11.994 0.725 1.470 1.00 64.52 H new ATOM 0 HG3 GLN A 57 -11.520 2.305 2.061 1.00 64.52 H new ATOM 0 HE21 GLN A 57 -11.534 1.663 4.227 1.00 54.31 H new ATOM 0 HE22 GLN A 57 -13.038 1.350 5.100 1.00 54.31 H new ATOM 816 N GLU A 67 -9.950 3.879 -8.883 1.00 2.32 N ATOM 817 CA GLU A 67 -8.620 4.004 -8.380 1.00 44.13 C ATOM 818 C GLU A 67 -8.514 5.344 -7.681 1.00 32.12 C ATOM 819 O GLU A 67 -8.653 6.385 -8.315 1.00 41.25 O ATOM 820 CB GLU A 67 -7.603 3.889 -9.527 1.00 40.15 C ATOM 821 CG GLU A 67 -7.897 4.793 -10.721 1.00 3.23 C ATOM 822 CD GLU A 67 -6.885 4.645 -11.825 1.00 5.12 C ATOM 823 OE1 GLU A 67 -6.993 3.690 -12.615 1.00 45.40 O ATOM 824 OE2 GLU A 67 -5.976 5.491 -11.925 1.00 1.31 O ATOM 0 HA GLU A 67 -8.398 3.204 -7.674 1.00 44.13 H new ATOM 0 HB2 GLU A 67 -6.611 4.126 -9.142 1.00 40.15 H new ATOM 0 HB3 GLU A 67 -7.574 2.854 -9.868 1.00 40.15 H new ATOM 0 HG2 GLU A 67 -8.889 4.563 -11.110 1.00 3.23 H new ATOM 0 HG3 GLU A 67 -7.917 5.831 -10.389 1.00 3.23 H new ATOM 831 N CYS A 68 -8.316 5.321 -6.376 1.00 72.24 N ATOM 832 CA CYS A 68 -8.218 6.557 -5.598 1.00 45.14 C ATOM 833 C CYS A 68 -7.116 7.443 -6.160 1.00 61.34 C ATOM 834 O CYS A 68 -7.315 8.641 -6.390 1.00 0.40 O ATOM 835 CB CYS A 68 -7.943 6.232 -4.116 1.00 50.14 C ATOM 836 SG CYS A 68 -7.735 7.682 -3.024 1.00 70.34 S ATOM 0 H CYS A 68 -8.219 4.466 -5.828 1.00 72.24 H new ATOM 0 HA CYS A 68 -9.165 7.093 -5.666 1.00 45.14 H new ATOM 0 HB2 CYS A 68 -8.765 5.626 -3.735 1.00 50.14 H new ATOM 0 HB3 CYS A 68 -7.043 5.621 -4.056 1.00 50.14 H new ATOM 0 HG CYS A 68 -8.031 7.351 -1.802 1.00 70.34 H new ATOM 841 N THR A 69 -5.966 6.836 -6.373 1.00 63.32 N ATOM 842 CA THR A 69 -4.800 7.456 -6.975 1.00 43.21 C ATOM 843 C THR A 69 -3.700 6.416 -7.073 1.00 44.44 C ATOM 844 O THR A 69 -3.479 5.663 -6.125 1.00 3.10 O ATOM 845 CB THR A 69 -4.271 8.635 -6.138 1.00 14.44 C ATOM 846 OG1 THR A 69 -4.877 8.646 -4.839 1.00 20.43 O ATOM 847 CG2 THR A 69 -4.481 9.967 -6.839 1.00 73.35 C ATOM 0 H THR A 69 -5.811 5.860 -6.122 1.00 63.32 H new ATOM 0 HA THR A 69 -5.091 7.836 -7.954 1.00 43.21 H new ATOM 0 HB THR A 69 -3.196 8.494 -6.021 1.00 14.44 H new ATOM 0 HG1 THR A 69 -5.488 9.409 -4.769 1.00 20.43 H new ATOM 0 HG21 THR A 69 -4.094 10.772 -6.214 1.00 73.35 H new ATOM 0 HG22 THR A 69 -3.954 9.963 -7.793 1.00 73.35 H new ATOM 0 HG23 THR A 69 -5.546 10.123 -7.013 1.00 73.35 H new ATOM 855 N VAL A 70 -3.012 6.362 -8.184 1.00 44.43 N ATOM 856 CA VAL A 70 -1.915 5.427 -8.333 1.00 22.34 C ATOM 857 C VAL A 70 -0.711 6.115 -8.969 1.00 41.12 C ATOM 858 O VAL A 70 -0.866 7.068 -9.719 1.00 10.03 O ATOM 859 CB VAL A 70 -2.336 4.165 -9.142 1.00 14.03 C ATOM 860 CG1 VAL A 70 -2.706 4.506 -10.575 1.00 62.10 C ATOM 861 CG2 VAL A 70 -1.257 3.090 -9.097 1.00 2.11 C ATOM 0 H VAL A 70 -3.187 6.950 -8.999 1.00 44.43 H new ATOM 0 HA VAL A 70 -1.631 5.086 -7.338 1.00 22.34 H new ATOM 0 HB VAL A 70 -3.229 3.764 -8.663 1.00 14.03 H new ATOM 0 HG11 VAL A 70 -2.993 3.597 -11.103 1.00 62.10 H new ATOM 0 HG12 VAL A 70 -3.541 5.207 -10.578 1.00 62.10 H new ATOM 0 HG13 VAL A 70 -1.850 4.960 -11.074 1.00 62.10 H new ATOM 0 HG21 VAL A 70 -1.583 2.223 -9.672 1.00 2.11 H new ATOM 0 HG22 VAL A 70 -0.334 3.482 -9.524 1.00 2.11 H new ATOM 0 HG23 VAL A 70 -1.081 2.794 -8.063 1.00 2.11 H new ATOM 871 N ALA A 71 0.474 5.679 -8.599 1.00 42.23 N ATOM 872 CA ALA A 71 1.694 6.164 -9.211 1.00 74.24 C ATOM 873 C ALA A 71 2.685 5.042 -9.346 1.00 43.12 C ATOM 874 O ALA A 71 2.840 4.214 -8.438 1.00 4.24 O ATOM 875 CB ALA A 71 2.292 7.308 -8.405 1.00 43.24 C ATOM 0 H ALA A 71 0.620 4.982 -7.869 1.00 42.23 H new ATOM 0 HA ALA A 71 1.452 6.543 -10.204 1.00 74.24 H new ATOM 0 HB1 ALA A 71 3.207 7.653 -8.887 1.00 43.24 H new ATOM 0 HB2 ALA A 71 1.577 8.129 -8.353 1.00 43.24 H new ATOM 0 HB3 ALA A 71 2.521 6.962 -7.397 1.00 43.24 H new ATOM 881 N TRP A 72 3.355 5.003 -10.468 1.00 34.34 N ATOM 882 CA TRP A 72 4.334 3.996 -10.691 1.00 11.12 C ATOM 883 C TRP A 72 5.694 4.551 -10.321 1.00 73.13 C ATOM 884 O TRP A 72 5.977 5.736 -10.542 1.00 30.52 O ATOM 885 CB TRP A 72 4.361 3.583 -12.156 1.00 12.32 C ATOM 886 CG TRP A 72 3.011 3.367 -12.790 1.00 21.25 C ATOM 887 CD1 TRP A 72 2.530 3.966 -13.918 1.00 21.54 C ATOM 888 CD2 TRP A 72 1.963 2.510 -12.325 1.00 43.33 C ATOM 889 NE1 TRP A 72 1.265 3.516 -14.192 1.00 15.34 N ATOM 890 CE2 TRP A 72 0.895 2.620 -13.228 1.00 32.31 C ATOM 891 CE3 TRP A 72 1.842 1.656 -11.241 1.00 14.23 C ATOM 892 CZ2 TRP A 72 -0.289 1.905 -13.071 1.00 32.30 C ATOM 893 CZ3 TRP A 72 0.665 0.947 -11.085 1.00 53.02 C ATOM 894 CH2 TRP A 72 -0.383 1.071 -11.999 1.00 64.54 C ATOM 0 H TRP A 72 3.233 5.662 -11.237 1.00 34.34 H new ATOM 0 HA TRP A 72 4.088 3.126 -10.083 1.00 11.12 H new ATOM 0 HB2 TRP A 72 4.892 4.348 -12.722 1.00 12.32 H new ATOM 0 HB3 TRP A 72 4.938 2.663 -12.246 1.00 12.32 H new ATOM 0 HD1 TRP A 72 3.069 4.691 -14.510 1.00 21.54 H new ATOM 0 HE1 TRP A 72 0.693 3.803 -14.986 1.00 15.34 H new ATOM 0 HE3 TRP A 72 2.650 1.546 -10.533 1.00 14.23 H new ATOM 0 HZ2 TRP A 72 -1.103 2.008 -13.773 1.00 32.30 H new ATOM 0 HZ3 TRP A 72 0.554 0.284 -10.239 1.00 53.02 H new ATOM 0 HH2 TRP A 72 -1.285 0.495 -11.853 1.00 64.54 H new ATOM 905 N GLY A 73 6.509 3.718 -9.750 1.00 31.13 N ATOM 906 CA GLY A 73 7.838 4.082 -9.414 1.00 21.35 C ATOM 907 C GLY A 73 8.793 3.565 -10.441 1.00 45.02 C ATOM 908 O GLY A 73 8.616 2.447 -10.939 1.00 74.01 O ATOM 0 H GLY A 73 6.262 2.759 -9.505 1.00 31.13 H new ATOM 0 HA2 GLY A 73 7.919 5.167 -9.346 1.00 21.35 H new ATOM 0 HA3 GLY A 73 8.095 3.681 -8.434 1.00 21.35 H new ATOM 912 N VAL A 74 9.804 4.350 -10.751 1.00 25.05 N ATOM 913 CA VAL A 74 10.818 3.988 -11.749 1.00 63.34 C ATOM 914 C VAL A 74 11.577 2.750 -11.275 1.00 52.21 C ATOM 915 O VAL A 74 12.092 1.954 -12.062 1.00 21.00 O ATOM 916 CB VAL A 74 11.809 5.161 -11.954 1.00 31.43 C ATOM 917 CG1 VAL A 74 12.852 4.840 -13.012 1.00 24.03 C ATOM 918 CG2 VAL A 74 11.065 6.424 -12.322 1.00 41.11 C ATOM 0 H VAL A 74 9.956 5.263 -10.322 1.00 25.05 H new ATOM 0 HA VAL A 74 10.325 3.774 -12.697 1.00 63.34 H new ATOM 0 HB VAL A 74 12.331 5.316 -11.010 1.00 31.43 H new ATOM 0 HG11 VAL A 74 13.528 5.688 -13.126 1.00 24.03 H new ATOM 0 HG12 VAL A 74 13.420 3.961 -12.708 1.00 24.03 H new ATOM 0 HG13 VAL A 74 12.357 4.641 -13.962 1.00 24.03 H new ATOM 0 HG21 VAL A 74 11.777 7.238 -12.462 1.00 41.11 H new ATOM 0 HG22 VAL A 74 10.511 6.263 -13.247 1.00 41.11 H new ATOM 0 HG23 VAL A 74 10.370 6.683 -11.523 1.00 41.11 H new ATOM 928 N CYS A 75 11.579 2.576 -9.974 1.00 63.22 N ATOM 929 CA CYS A 75 12.256 1.491 -9.310 1.00 21.34 C ATOM 930 C CYS A 75 11.414 0.199 -9.361 1.00 65.15 C ATOM 931 O CYS A 75 11.556 -0.677 -8.505 1.00 14.31 O ATOM 932 CB CYS A 75 12.468 1.917 -7.874 1.00 64.03 C ATOM 933 SG CYS A 75 10.953 2.564 -7.089 1.00 72.11 S ATOM 0 H CYS A 75 11.096 3.204 -9.332 1.00 63.22 H new ATOM 0 HA CYS A 75 13.204 1.277 -9.803 1.00 21.34 H new ATOM 0 HB2 CYS A 75 12.833 1.066 -7.299 1.00 64.03 H new ATOM 0 HB3 CYS A 75 13.244 2.682 -7.839 1.00 64.03 H new ATOM 0 HG CYS A 75 11.161 2.732 -5.817 1.00 72.11 H new ATOM 938 N ASN A 76 10.538 0.110 -10.369 1.00 41.24 N ATOM 939 CA ASN A 76 9.658 -1.046 -10.608 1.00 74.42 C ATOM 940 C ASN A 76 8.721 -1.219 -9.433 1.00 4.04 C ATOM 941 O ASN A 76 8.404 -2.329 -8.992 1.00 13.20 O ATOM 942 CB ASN A 76 10.458 -2.333 -10.864 1.00 21.14 C ATOM 943 CG ASN A 76 9.584 -3.464 -11.417 1.00 32.23 C ATOM 944 OD1 ASN A 76 8.642 -3.226 -12.179 1.00 74.23 O ATOM 945 ND2 ASN A 76 9.867 -4.687 -11.022 1.00 2.35 N ATOM 0 H ASN A 76 10.417 0.853 -11.057 1.00 41.24 H new ATOM 0 HA ASN A 76 9.076 -0.852 -11.509 1.00 74.42 H new ATOM 0 HB2 ASN A 76 11.264 -2.123 -11.568 1.00 21.14 H new ATOM 0 HB3 ASN A 76 10.924 -2.659 -9.934 1.00 21.14 H new ATOM 0 HD21 ASN A 76 9.301 -5.471 -11.346 1.00 2.35 H new ATOM 0 HD22 ASN A 76 10.652 -4.851 -10.392 1.00 2.35 H new ATOM 952 N HIS A 77 8.280 -0.106 -8.926 1.00 64.40 N ATOM 953 CA HIS A 77 7.357 -0.093 -7.837 1.00 52.22 C ATOM 954 C HIS A 77 6.048 0.510 -8.242 1.00 72.20 C ATOM 955 O HIS A 77 5.956 1.188 -9.259 1.00 51.23 O ATOM 956 CB HIS A 77 7.929 0.588 -6.598 1.00 64.10 C ATOM 957 CG HIS A 77 8.726 -0.328 -5.733 1.00 33.23 C ATOM 958 ND1 HIS A 77 8.585 -1.655 -5.499 1.00 31.30 N flip ATOM 959 CD2 HIS A 77 9.778 0.087 -4.936 1.00 15.01 C flip ATOM 960 CE1 HIS A 77 9.527 -2.013 -4.586 1.00 51.34 C flip ATOM 961 NE2 HIS A 77 10.230 -0.962 -4.262 1.00 51.11 N flip ATOM 0 H HIS A 77 8.553 0.819 -9.259 1.00 64.40 H new ATOM 0 HA HIS A 77 7.175 -1.132 -7.564 1.00 52.22 H new ATOM 0 HB2 HIS A 77 8.559 1.422 -6.909 1.00 64.10 H new ATOM 0 HB3 HIS A 77 7.111 1.008 -6.013 1.00 64.10 H new ATOM 0 HD1 HIS A 77 7.897 -2.273 -5.929 1.00 31.30 H new ATOM 0 HD2 HIS A 77 10.165 1.093 -4.873 1.00 15.01 H new ATOM 0 HE1 HIS A 77 9.671 -3.008 -4.192 1.00 51.34 H new ATOM 969 N ALA A 78 5.034 0.233 -7.474 1.00 64.45 N ATOM 970 CA ALA A 78 3.733 0.754 -7.720 1.00 43.22 C ATOM 971 C ALA A 78 3.045 0.971 -6.402 1.00 33.12 C ATOM 972 O ALA A 78 2.944 0.050 -5.592 1.00 75.23 O ATOM 973 CB ALA A 78 2.943 -0.208 -8.582 1.00 73.55 C ATOM 0 H ALA A 78 5.095 -0.368 -6.652 1.00 64.45 H new ATOM 0 HA ALA A 78 3.805 1.703 -8.252 1.00 43.22 H new ATOM 0 HB1 ALA A 78 1.949 0.200 -8.765 1.00 73.55 H new ATOM 0 HB2 ALA A 78 3.457 -0.351 -9.533 1.00 73.55 H new ATOM 0 HB3 ALA A 78 2.854 -1.166 -8.070 1.00 73.55 H new ATOM 979 N PHE A 79 2.620 2.188 -6.167 1.00 71.43 N ATOM 980 CA PHE A 79 1.929 2.537 -4.947 1.00 11.44 C ATOM 981 C PHE A 79 0.809 3.483 -5.275 1.00 24.45 C ATOM 982 O PHE A 79 0.716 3.974 -6.399 1.00 52.40 O ATOM 983 CB PHE A 79 2.876 3.196 -3.931 1.00 72.32 C ATOM 984 CG PHE A 79 4.017 2.313 -3.486 1.00 61.01 C ATOM 985 CD1 PHE A 79 3.836 1.315 -2.535 1.00 61.25 C ATOM 986 CD2 PHE A 79 5.270 2.475 -4.040 1.00 74.31 C ATOM 987 CE1 PHE A 79 4.899 0.507 -2.152 1.00 75.24 C ATOM 988 CE2 PHE A 79 6.323 1.668 -3.664 1.00 60.30 C ATOM 989 CZ PHE A 79 6.137 0.689 -2.722 1.00 60.54 C ATOM 0 H PHE A 79 2.743 2.966 -6.815 1.00 71.43 H new ATOM 0 HA PHE A 79 1.539 1.624 -4.498 1.00 11.44 H new ATOM 0 HB2 PHE A 79 3.285 4.106 -4.370 1.00 72.32 H new ATOM 0 HB3 PHE A 79 2.300 3.495 -3.055 1.00 72.32 H new ATOM 0 HD1 PHE A 79 2.863 1.167 -2.091 1.00 61.25 H new ATOM 0 HD2 PHE A 79 5.429 3.246 -4.780 1.00 74.31 H new ATOM 0 HE1 PHE A 79 4.753 -0.262 -1.408 1.00 75.24 H new ATOM 0 HE2 PHE A 79 7.296 1.807 -4.112 1.00 60.30 H new ATOM 0 HZ PHE A 79 6.964 0.060 -2.427 1.00 60.54 H new ATOM 999 N HIS A 80 -0.043 3.747 -4.326 1.00 61.22 N ATOM 1000 CA HIS A 80 -1.066 4.718 -4.553 1.00 72.43 C ATOM 1001 C HIS A 80 -0.430 6.064 -4.523 1.00 55.41 C ATOM 1002 O HIS A 80 0.372 6.332 -3.649 1.00 71.34 O ATOM 1003 CB HIS A 80 -2.131 4.661 -3.475 1.00 32.45 C ATOM 1004 CG HIS A 80 -3.137 3.565 -3.628 1.00 75.22 C ATOM 1005 ND1 HIS A 80 -3.805 3.018 -2.557 1.00 32.32 N ATOM 1006 CD2 HIS A 80 -3.632 2.947 -4.727 1.00 65.44 C ATOM 1007 CE1 HIS A 80 -4.672 2.114 -2.993 1.00 2.11 C ATOM 1008 NE2 HIS A 80 -4.585 2.051 -4.302 1.00 64.41 N ATOM 0 H HIS A 80 -0.049 3.311 -3.404 1.00 61.22 H new ATOM 0 HA HIS A 80 -1.542 4.517 -5.513 1.00 72.43 H new ATOM 0 HB2 HIS A 80 -1.640 4.549 -2.508 1.00 32.45 H new ATOM 0 HB3 HIS A 80 -2.658 5.615 -3.457 1.00 32.45 H new ATOM 0 HD1 HIS A 80 -3.657 3.269 -1.579 1.00 32.32 H new ATOM 0 HD2 HIS A 80 -3.333 3.125 -5.749 1.00 65.44 H new ATOM 0 HE1 HIS A 80 -5.337 1.528 -2.376 1.00 2.11 H new ATOM 1016 N PHE A 81 -0.786 6.914 -5.466 1.00 1.11 N ATOM 1017 CA PHE A 81 -0.238 8.254 -5.504 1.00 72.31 C ATOM 1018 C PHE A 81 -0.564 8.981 -4.210 1.00 53.41 C ATOM 1019 O PHE A 81 0.270 9.683 -3.658 1.00 11.12 O ATOM 1020 CB PHE A 81 -0.698 9.025 -6.748 1.00 4.44 C ATOM 1021 CG PHE A 81 -0.185 10.434 -6.817 1.00 30.12 C ATOM 1022 CD1 PHE A 81 1.120 10.692 -7.203 1.00 41.20 C ATOM 1023 CD2 PHE A 81 -1.005 11.505 -6.497 1.00 1.45 C ATOM 1024 CE1 PHE A 81 1.600 11.983 -7.268 1.00 75.40 C ATOM 1025 CE2 PHE A 81 -0.534 12.801 -6.558 1.00 25.35 C ATOM 1026 CZ PHE A 81 0.769 13.039 -6.946 1.00 14.02 C ATOM 0 H PHE A 81 -1.449 6.702 -6.212 1.00 1.11 H new ATOM 0 HA PHE A 81 0.847 8.186 -5.585 1.00 72.31 H new ATOM 0 HB2 PHE A 81 -0.372 8.486 -7.638 1.00 4.44 H new ATOM 0 HB3 PHE A 81 -1.788 9.044 -6.769 1.00 4.44 H new ATOM 0 HD1 PHE A 81 1.772 9.869 -7.457 1.00 41.20 H new ATOM 0 HD2 PHE A 81 -2.026 11.323 -6.196 1.00 1.45 H new ATOM 0 HE1 PHE A 81 2.621 12.168 -7.569 1.00 75.40 H new ATOM 0 HE2 PHE A 81 -1.183 13.626 -6.303 1.00 25.35 H new ATOM 0 HZ PHE A 81 1.140 14.052 -6.998 1.00 14.02 H new ATOM 1036 N HIS A 82 -1.767 8.784 -3.719 1.00 31.32 N ATOM 1037 CA HIS A 82 -2.190 9.395 -2.462 1.00 22.30 C ATOM 1038 C HIS A 82 -1.309 8.905 -1.302 1.00 51.24 C ATOM 1039 O HIS A 82 -0.790 9.705 -0.519 1.00 61.45 O ATOM 1040 CB HIS A 82 -3.655 9.027 -2.196 1.00 60.34 C ATOM 1041 CG HIS A 82 -4.249 9.602 -0.950 1.00 12.31 C ATOM 1042 ND1 HIS A 82 -5.419 9.131 -0.394 1.00 21.31 N ATOM 1043 CD2 HIS A 82 -3.841 10.622 -0.160 1.00 30.00 C ATOM 1044 CE1 HIS A 82 -5.706 9.853 0.689 1.00 2.43 C ATOM 1045 NE2 HIS A 82 -4.763 10.756 0.846 1.00 22.11 N ATOM 0 H HIS A 82 -2.477 8.205 -4.167 1.00 31.32 H new ATOM 0 HA HIS A 82 -2.088 10.478 -2.537 1.00 22.30 H new ATOM 0 HB2 HIS A 82 -4.253 9.354 -3.047 1.00 60.34 H new ATOM 0 HB3 HIS A 82 -3.735 7.941 -2.148 1.00 60.34 H new ATOM 0 HD1 HIS A 82 -5.975 8.355 -0.753 1.00 21.31 H new ATOM 0 HD2 HIS A 82 -2.952 11.221 -0.297 1.00 30.00 H new ATOM 0 HE1 HIS A 82 -6.566 9.719 1.328 1.00 2.43 H new ATOM 1053 N CYS A 83 -1.138 7.601 -1.215 1.00 54.45 N ATOM 1054 CA CYS A 83 -0.385 7.002 -0.140 1.00 22.11 C ATOM 1055 C CYS A 83 1.091 7.326 -0.258 1.00 0.32 C ATOM 1056 O CYS A 83 1.734 7.658 0.731 1.00 42.00 O ATOM 1057 CB CYS A 83 -0.594 5.505 -0.139 1.00 62.41 C ATOM 1058 SG CYS A 83 -2.342 5.020 -0.050 1.00 71.22 S ATOM 0 H CYS A 83 -1.517 6.932 -1.886 1.00 54.45 H new ATOM 0 HA CYS A 83 -0.744 7.416 0.802 1.00 22.11 H new ATOM 0 HB2 CYS A 83 -0.153 5.084 -1.043 1.00 62.41 H new ATOM 0 HB3 CYS A 83 -0.061 5.072 0.707 1.00 62.41 H new ATOM 0 HG CYS A 83 -2.427 3.735 0.125 1.00 71.22 H new ATOM 1063 N ILE A 84 1.625 7.238 -1.475 1.00 0.21 N ATOM 1064 CA ILE A 84 3.030 7.516 -1.694 1.00 73.30 C ATOM 1065 C ILE A 84 3.333 8.981 -1.391 1.00 41.04 C ATOM 1066 O ILE A 84 4.361 9.290 -0.835 1.00 22.45 O ATOM 1067 CB ILE A 84 3.532 7.108 -3.123 1.00 2.43 C ATOM 1068 CG1 ILE A 84 5.053 7.164 -3.202 1.00 1.11 C ATOM 1069 CG2 ILE A 84 2.944 7.988 -4.196 1.00 3.00 C ATOM 1070 CD1 ILE A 84 5.765 6.146 -2.336 1.00 23.22 C ATOM 0 H ILE A 84 1.105 6.978 -2.313 1.00 0.21 H new ATOM 0 HA ILE A 84 3.588 6.888 -1.000 1.00 73.30 H new ATOM 0 HB ILE A 84 3.198 6.085 -3.294 1.00 2.43 H new ATOM 0 HG12 ILE A 84 5.356 7.016 -4.239 1.00 1.11 H new ATOM 0 HG13 ILE A 84 5.383 8.162 -2.913 1.00 1.11 H new ATOM 0 HG21 ILE A 84 3.317 7.672 -5.170 1.00 3.00 H new ATOM 0 HG22 ILE A 84 1.857 7.905 -4.179 1.00 3.00 H new ATOM 0 HG23 ILE A 84 3.232 9.024 -4.016 1.00 3.00 H new ATOM 0 HD11 ILE A 84 6.843 6.258 -2.454 1.00 23.22 H new ATOM 0 HD12 ILE A 84 5.496 6.305 -1.292 1.00 23.22 H new ATOM 0 HD13 ILE A 84 5.469 5.141 -2.638 1.00 23.22 H new ATOM 1082 N SER A 85 2.411 9.869 -1.734 1.00 54.31 N ATOM 1083 CA SER A 85 2.579 11.287 -1.419 1.00 21.43 C ATOM 1084 C SER A 85 2.661 11.520 0.099 1.00 64.33 C ATOM 1085 O SER A 85 3.500 12.287 0.568 1.00 75.03 O ATOM 1086 CB SER A 85 1.458 12.123 -2.038 1.00 54.22 C ATOM 1087 OG SER A 85 1.479 12.025 -3.454 1.00 61.43 O ATOM 0 H SER A 85 1.547 9.640 -2.225 1.00 54.31 H new ATOM 0 HA SER A 85 3.524 11.610 -1.855 1.00 21.43 H new ATOM 0 HB2 SER A 85 0.494 11.783 -1.660 1.00 54.22 H new ATOM 0 HB3 SER A 85 1.568 13.165 -1.739 1.00 54.22 H new ATOM 0 HG SER A 85 1.101 11.163 -3.728 1.00 61.43 H new ATOM 1093 N ARG A 86 1.795 10.845 0.862 1.00 31.45 N ATOM 1094 CA ARG A 86 1.833 10.920 2.331 1.00 75.14 C ATOM 1095 C ARG A 86 3.137 10.325 2.839 1.00 10.43 C ATOM 1096 O ARG A 86 3.777 10.850 3.767 1.00 20.11 O ATOM 1097 CB ARG A 86 0.653 10.149 2.929 1.00 43.33 C ATOM 1098 CG ARG A 86 -0.698 10.776 2.647 1.00 40.04 C ATOM 1099 CD ARG A 86 -1.838 9.914 3.162 1.00 53.14 C ATOM 1100 NE ARG A 86 -1.843 9.760 4.622 1.00 1.04 N ATOM 1101 CZ ARG A 86 -2.692 8.966 5.288 1.00 54.40 C ATOM 1102 NH1 ARG A 86 -3.557 8.219 4.617 1.00 42.43 N ATOM 1103 NH2 ARG A 86 -2.667 8.915 6.626 1.00 64.41 N ATOM 0 H ARG A 86 1.061 10.242 0.491 1.00 31.45 H new ATOM 0 HA ARG A 86 1.766 11.965 2.633 1.00 75.14 H new ATOM 0 HB2 ARG A 86 0.660 9.132 2.536 1.00 43.33 H new ATOM 0 HB3 ARG A 86 0.790 10.075 4.008 1.00 43.33 H new ATOM 0 HG2 ARG A 86 -0.747 11.760 3.114 1.00 40.04 H new ATOM 0 HG3 ARG A 86 -0.812 10.926 1.573 1.00 40.04 H new ATOM 0 HD2 ARG A 86 -2.785 10.353 2.848 1.00 53.14 H new ATOM 0 HD3 ARG A 86 -1.775 8.928 2.701 1.00 53.14 H new ATOM 0 HE ARG A 86 -1.159 10.290 5.162 1.00 1.04 H new ATOM 0 HH11 ARG A 86 -3.574 8.250 3.598 1.00 42.43 H new ATOM 0 HH12 ARG A 86 -4.205 7.613 5.120 1.00 42.43 H new ATOM 0 HH21 ARG A 86 -1.998 9.483 7.146 1.00 64.41 H new ATOM 0 HH22 ARG A 86 -3.317 8.308 7.125 1.00 64.41 H new ATOM 1117 N TRP A 87 3.534 9.247 2.203 1.00 2.02 N ATOM 1118 CA TRP A 87 4.748 8.563 2.526 1.00 45.01 C ATOM 1119 C TRP A 87 5.944 9.472 2.289 1.00 20.34 C ATOM 1120 O TRP A 87 6.784 9.634 3.147 1.00 43.54 O ATOM 1121 CB TRP A 87 4.854 7.307 1.663 1.00 12.12 C ATOM 1122 CG TRP A 87 6.145 6.620 1.796 1.00 13.05 C ATOM 1123 CD1 TRP A 87 7.161 6.608 0.888 1.00 45.30 C ATOM 1124 CD2 TRP A 87 6.574 5.855 2.914 1.00 31.41 C ATOM 1125 NE1 TRP A 87 8.193 5.870 1.382 1.00 14.22 N ATOM 1126 CE2 TRP A 87 7.864 5.402 2.629 1.00 52.22 C ATOM 1127 CE3 TRP A 87 5.992 5.528 4.139 1.00 14.34 C ATOM 1128 CZ2 TRP A 87 8.587 4.611 3.517 1.00 11.02 C ATOM 1129 CZ3 TRP A 87 6.704 4.745 5.019 1.00 62.33 C ATOM 1130 CH2 TRP A 87 7.995 4.303 4.710 1.00 40.13 C ATOM 0 H TRP A 87 3.010 8.821 1.438 1.00 2.02 H new ATOM 0 HA TRP A 87 4.740 8.281 3.579 1.00 45.01 H new ATOM 0 HB2 TRP A 87 4.054 6.619 1.935 1.00 12.12 H new ATOM 0 HB3 TRP A 87 4.700 7.578 0.618 1.00 12.12 H new ATOM 0 HD1 TRP A 87 7.149 7.105 -0.071 1.00 45.30 H new ATOM 0 HE1 TRP A 87 9.074 5.693 0.900 1.00 14.22 H new ATOM 0 HE3 TRP A 87 5.003 5.882 4.392 1.00 14.34 H new ATOM 0 HZ2 TRP A 87 9.577 4.255 3.273 1.00 11.02 H new ATOM 0 HZ3 TRP A 87 6.259 4.467 5.963 1.00 62.33 H new ATOM 0 HH2 TRP A 87 8.535 3.706 5.429 1.00 40.13 H new ATOM 1141 N LEU A 88 5.969 10.084 1.130 1.00 2.31 N ATOM 1142 CA LEU A 88 7.033 10.985 0.709 1.00 34.20 C ATOM 1143 C LEU A 88 7.022 12.273 1.498 1.00 2.55 C ATOM 1144 O LEU A 88 8.027 12.986 1.572 1.00 1.05 O ATOM 1145 CB LEU A 88 6.913 11.242 -0.776 1.00 35.35 C ATOM 1146 CG LEU A 88 7.169 10.020 -1.636 1.00 2.35 C ATOM 1147 CD1 LEU A 88 6.752 10.286 -3.051 1.00 31.41 C ATOM 1148 CD2 LEU A 88 8.636 9.609 -1.564 1.00 34.10 C ATOM 0 H LEU A 88 5.235 9.971 0.431 1.00 2.31 H new ATOM 0 HA LEU A 88 7.993 10.510 0.910 1.00 34.20 H new ATOM 0 HB2 LEU A 88 5.913 11.621 -0.989 1.00 35.35 H new ATOM 0 HB3 LEU A 88 7.617 12.025 -1.057 1.00 35.35 H new ATOM 0 HG LEU A 88 6.572 9.192 -1.254 1.00 2.35 H new ATOM 0 HD11 LEU A 88 6.941 9.401 -3.658 1.00 31.41 H new ATOM 0 HD12 LEU A 88 5.689 10.525 -3.078 1.00 31.41 H new ATOM 0 HD13 LEU A 88 7.323 11.126 -3.447 1.00 31.41 H new ATOM 0 HD21 LEU A 88 8.799 8.730 -2.188 1.00 34.10 H new ATOM 0 HD22 LEU A 88 9.261 10.428 -1.920 1.00 34.10 H new ATOM 0 HD23 LEU A 88 8.898 9.375 -0.532 1.00 34.10 H new ATOM 1160 N LYS A 89 5.880 12.582 2.057 1.00 62.52 N ATOM 1161 CA LYS A 89 5.734 13.721 2.922 1.00 1.34 C ATOM 1162 C LYS A 89 6.656 13.525 4.131 1.00 64.34 C ATOM 1163 O LYS A 89 7.320 14.458 4.585 1.00 31.10 O ATOM 1164 CB LYS A 89 4.268 13.835 3.352 1.00 75.03 C ATOM 1165 CG LYS A 89 3.907 15.072 4.142 1.00 11.42 C ATOM 1166 CD LYS A 89 2.424 15.063 4.478 1.00 4.42 C ATOM 1167 CE LYS A 89 1.992 16.332 5.184 1.00 65.13 C ATOM 1168 NZ LYS A 89 2.730 16.558 6.444 1.00 63.41 N ATOM 0 H LYS A 89 5.022 12.047 1.923 1.00 62.52 H new ATOM 0 HA LYS A 89 6.011 14.644 2.412 1.00 1.34 H new ATOM 0 HB2 LYS A 89 3.644 13.803 2.459 1.00 75.03 H new ATOM 0 HB3 LYS A 89 4.015 12.959 3.949 1.00 75.03 H new ATOM 0 HG2 LYS A 89 4.495 15.112 5.059 1.00 11.42 H new ATOM 0 HG3 LYS A 89 4.152 15.965 3.567 1.00 11.42 H new ATOM 0 HD2 LYS A 89 1.846 14.944 3.562 1.00 4.42 H new ATOM 0 HD3 LYS A 89 2.201 14.203 5.110 1.00 4.42 H new ATOM 0 HE2 LYS A 89 2.144 17.183 4.520 1.00 65.13 H new ATOM 0 HE3 LYS A 89 0.924 16.280 5.396 1.00 65.13 H new ATOM 0 HZ1 LYS A 89 2.308 17.359 6.955 1.00 63.41 H new ATOM 0 HZ2 LYS A 89 2.677 15.704 7.035 1.00 63.41 H new ATOM 0 HZ3 LYS A 89 3.725 16.770 6.230 1.00 63.41 H new ATOM 1182 N THR A 90 6.717 12.287 4.628 1.00 22.15 N ATOM 1183 CA THR A 90 7.562 11.990 5.771 1.00 50.13 C ATOM 1184 C THR A 90 8.881 11.225 5.396 1.00 51.40 C ATOM 1185 O THR A 90 9.822 11.175 6.190 1.00 63.14 O ATOM 1186 CB THR A 90 6.755 11.255 6.888 1.00 74.30 C ATOM 1187 OG1 THR A 90 7.559 11.076 8.060 1.00 55.13 O ATOM 1188 CG2 THR A 90 6.222 9.905 6.418 1.00 43.42 C ATOM 0 H THR A 90 6.198 11.490 4.259 1.00 22.15 H new ATOM 0 HA THR A 90 7.892 12.950 6.167 1.00 50.13 H new ATOM 0 HB THR A 90 5.900 11.887 7.129 1.00 74.30 H new ATOM 0 HG1 THR A 90 8.503 11.022 7.804 1.00 55.13 H new ATOM 0 HG21 THR A 90 5.668 9.431 7.228 1.00 43.42 H new ATOM 0 HG22 THR A 90 5.561 10.052 5.564 1.00 43.42 H new ATOM 0 HG23 THR A 90 7.056 9.266 6.126 1.00 43.42 H new ATOM 1196 N ARG A 91 8.949 10.661 4.189 1.00 21.43 N ATOM 1197 CA ARG A 91 10.112 9.869 3.749 1.00 21.21 C ATOM 1198 C ARG A 91 10.605 10.308 2.381 1.00 1.34 C ATOM 1199 O ARG A 91 9.870 10.913 1.614 1.00 45.31 O ATOM 1200 CB ARG A 91 9.754 8.391 3.658 1.00 21.34 C ATOM 1201 CG ARG A 91 9.321 7.753 4.955 1.00 65.04 C ATOM 1202 CD ARG A 91 10.457 7.672 5.953 1.00 61.20 C ATOM 1203 NE ARG A 91 10.036 6.960 7.153 1.00 50.23 N ATOM 1204 CZ ARG A 91 10.570 5.812 7.569 1.00 41.12 C ATOM 1205 NH1 ARG A 91 11.685 5.346 7.012 1.00 13.11 N ATOM 1206 NH2 ARG A 91 10.012 5.153 8.569 1.00 52.04 N ATOM 0 H ARG A 91 8.210 10.736 3.490 1.00 21.43 H new ATOM 0 HA ARG A 91 10.895 10.030 4.490 1.00 21.21 H new ATOM 0 HB2 ARG A 91 8.953 8.272 2.928 1.00 21.34 H new ATOM 0 HB3 ARG A 91 10.618 7.847 3.275 1.00 21.34 H new ATOM 0 HG2 ARG A 91 8.500 8.327 5.385 1.00 65.04 H new ATOM 0 HG3 ARG A 91 8.940 6.751 4.757 1.00 65.04 H new ATOM 0 HD2 ARG A 91 11.309 7.163 5.502 1.00 61.20 H new ATOM 0 HD3 ARG A 91 10.789 8.676 6.217 1.00 61.20 H new ATOM 0 HE ARG A 91 9.284 7.366 7.710 1.00 50.23 H new ATOM 0 HH11 ARG A 91 12.137 5.868 6.261 1.00 13.11 H new ATOM 0 HH12 ARG A 91 12.088 4.467 7.336 1.00 13.11 H new ATOM 0 HH21 ARG A 91 9.175 5.523 9.020 1.00 52.04 H new ATOM 0 HH22 ARG A 91 10.418 4.274 8.890 1.00 52.04 H new ATOM 1220 N GLN A 92 11.855 10.014 2.085 1.00 44.42 N ATOM 1221 CA GLN A 92 12.413 10.270 0.760 1.00 55.54 C ATOM 1222 C GLN A 92 12.610 8.976 -0.019 1.00 43.51 C ATOM 1223 O GLN A 92 12.896 8.997 -1.220 1.00 32.21 O ATOM 1224 CB GLN A 92 13.760 10.969 0.861 1.00 43.42 C ATOM 1225 CG GLN A 92 13.724 12.379 1.404 1.00 61.33 C ATOM 1226 CD GLN A 92 15.102 13.012 1.416 1.00 13.41 C ATOM 1227 OE1 GLN A 92 15.933 12.739 0.545 1.00 44.53 O ATOM 1228 NE2 GLN A 92 15.361 13.852 2.386 1.00 73.15 N ATOM 0 H GLN A 92 12.512 9.595 2.744 1.00 44.42 H new ATOM 0 HA GLN A 92 11.699 10.908 0.239 1.00 55.54 H new ATOM 0 HB2 GLN A 92 14.413 10.371 1.496 1.00 43.42 H new ATOM 0 HB3 GLN A 92 14.213 10.992 -0.130 1.00 43.42 H new ATOM 0 HG2 GLN A 92 13.051 12.985 0.798 1.00 61.33 H new ATOM 0 HG3 GLN A 92 13.320 12.369 2.416 1.00 61.33 H new ATOM 0 HE21 GLN A 92 14.650 14.054 3.089 1.00 73.15 H new ATOM 0 HE22 GLN A 92 16.274 14.304 2.439 1.00 73.15 H new ATOM 1237 N VAL A 93 12.453 7.864 0.658 1.00 53.44 N ATOM 1238 CA VAL A 93 12.814 6.572 0.096 1.00 23.32 C ATOM 1239 C VAL A 93 11.643 5.613 0.077 1.00 3.11 C ATOM 1240 O VAL A 93 10.719 5.755 0.854 1.00 62.13 O ATOM 1241 CB VAL A 93 13.976 5.928 0.903 1.00 10.22 C ATOM 1242 CG1 VAL A 93 15.256 6.716 0.707 1.00 35.13 C ATOM 1243 CG2 VAL A 93 13.623 5.882 2.384 1.00 11.44 C ATOM 0 H VAL A 93 12.076 7.822 1.605 1.00 53.44 H new ATOM 0 HA VAL A 93 13.129 6.755 -0.931 1.00 23.32 H new ATOM 0 HB VAL A 93 14.128 4.912 0.539 1.00 10.22 H new ATOM 0 HG11 VAL A 93 16.060 6.252 1.279 1.00 35.13 H new ATOM 0 HG12 VAL A 93 15.520 6.724 -0.350 1.00 35.13 H new ATOM 0 HG13 VAL A 93 15.110 7.740 1.052 1.00 35.13 H new ATOM 0 HG21 VAL A 93 14.444 5.429 2.940 1.00 11.44 H new ATOM 0 HG22 VAL A 93 13.453 6.895 2.749 1.00 11.44 H new ATOM 0 HG23 VAL A 93 12.719 5.289 2.524 1.00 11.44 H new ATOM 1253 N CYS A 94 11.703 4.652 -0.833 1.00 70.41 N ATOM 1254 CA CYS A 94 10.750 3.568 -0.939 1.00 31.45 C ATOM 1255 C CYS A 94 10.588 2.847 0.402 1.00 41.25 C ATOM 1256 O CYS A 94 11.570 2.616 1.105 1.00 50.20 O ATOM 1257 CB CYS A 94 11.269 2.540 -1.945 1.00 54.44 C ATOM 1258 SG CYS A 94 11.354 3.073 -3.679 1.00 71.52 S ATOM 0 H CYS A 94 12.440 4.608 -1.537 1.00 70.41 H new ATOM 0 HA CYS A 94 9.795 3.990 -1.251 1.00 31.45 H new ATOM 0 HB2 CYS A 94 12.267 2.232 -1.634 1.00 54.44 H new ATOM 0 HB3 CYS A 94 10.632 1.658 -1.890 1.00 54.44 H new ATOM 0 HG CYS A 94 12.177 2.305 -4.329 1.00 71.52 H new ATOM 1263 N PRO A 95 9.357 2.449 0.756 1.00 34.00 N ATOM 1264 CA PRO A 95 9.119 1.669 1.969 1.00 50.51 C ATOM 1265 C PRO A 95 9.704 0.276 1.826 1.00 1.03 C ATOM 1266 O PRO A 95 10.057 -0.385 2.806 1.00 22.23 O ATOM 1267 CB PRO A 95 7.592 1.573 2.088 1.00 30.25 C ATOM 1268 CG PRO A 95 7.008 2.268 0.895 1.00 70.43 C ATOM 1269 CD PRO A 95 8.132 2.699 -0.011 1.00 44.42 C ATOM 0 HA PRO A 95 9.580 2.130 2.843 1.00 50.51 H new ATOM 0 HB2 PRO A 95 7.274 0.531 2.120 1.00 30.25 H new ATOM 0 HB3 PRO A 95 7.248 2.040 3.011 1.00 30.25 H new ATOM 0 HG2 PRO A 95 6.329 1.601 0.364 1.00 70.43 H new ATOM 0 HG3 PRO A 95 6.424 3.133 1.210 1.00 70.43 H new ATOM 0 HD2 PRO A 95 8.127 2.133 -0.942 1.00 44.42 H new ATOM 0 HD3 PRO A 95 8.042 3.752 -0.278 1.00 44.42 H new ATOM 1277 N LEU A 96 9.817 -0.148 0.584 1.00 12.12 N ATOM 1278 CA LEU A 96 10.250 -1.484 0.274 1.00 74.25 C ATOM 1279 C LEU A 96 11.735 -1.486 -0.046 1.00 70.10 C ATOM 1280 O LEU A 96 12.503 -2.225 0.549 1.00 55.44 O ATOM 1281 CB LEU A 96 9.468 -2.017 -0.940 1.00 3.23 C ATOM 1282 CG LEU A 96 7.936 -1.998 -0.861 1.00 55.23 C ATOM 1283 CD1 LEU A 96 7.341 -2.550 -2.152 1.00 33.53 C ATOM 1284 CD2 LEU A 96 7.425 -2.776 0.342 1.00 13.45 C ATOM 0 H LEU A 96 9.611 0.427 -0.233 1.00 12.12 H new ATOM 0 HA LEU A 96 10.065 -2.124 1.137 1.00 74.25 H new ATOM 0 HB2 LEU A 96 9.767 -1.437 -1.813 1.00 3.23 H new ATOM 0 HB3 LEU A 96 9.783 -3.045 -1.117 1.00 3.23 H new ATOM 0 HG LEU A 96 7.618 -0.963 -0.736 1.00 55.23 H new ATOM 0 HD11 LEU A 96 6.253 -2.533 -2.088 1.00 33.53 H new ATOM 0 HD12 LEU A 96 7.664 -1.937 -2.993 1.00 33.53 H new ATOM 0 HD13 LEU A 96 7.680 -3.575 -2.299 1.00 33.53 H new ATOM 0 HD21 LEU A 96 6.336 -2.739 0.363 1.00 13.45 H new ATOM 0 HD22 LEU A 96 7.752 -3.813 0.270 1.00 13.45 H new ATOM 0 HD23 LEU A 96 7.821 -2.334 1.256 1.00 13.45 H new ATOM 1296 N ASP A 97 12.127 -0.649 -0.999 1.00 62.04 N ATOM 1297 CA ASP A 97 13.506 -0.596 -1.495 1.00 74.45 C ATOM 1298 C ASP A 97 14.459 0.027 -0.490 1.00 33.25 C ATOM 1299 O ASP A 97 15.609 -0.392 -0.369 1.00 42.30 O ATOM 1300 CB ASP A 97 13.588 0.209 -2.781 1.00 45.14 C ATOM 1301 CG ASP A 97 13.250 -0.530 -4.036 1.00 72.25 C ATOM 1302 OD1 ASP A 97 13.336 -1.768 -4.056 1.00 21.14 O ATOM 1303 OD2 ASP A 97 12.860 0.150 -5.028 1.00 70.22 O ATOM 0 H ASP A 97 11.500 0.015 -1.453 1.00 62.04 H new ATOM 0 HA ASP A 97 13.802 -1.630 -1.671 1.00 74.45 H new ATOM 0 HB2 ASP A 97 12.918 1.065 -2.695 1.00 45.14 H new ATOM 0 HB3 ASP A 97 14.599 0.604 -2.876 1.00 45.14 H new ATOM 1308 N ASN A 98 13.961 1.053 0.211 1.00 35.04 N ATOM 1309 CA ASN A 98 14.804 1.962 1.030 1.00 30.41 C ATOM 1310 C ASN A 98 15.774 2.694 0.109 1.00 11.25 C ATOM 1311 O ASN A 98 16.878 3.108 0.489 1.00 72.21 O ATOM 1312 CB ASN A 98 15.561 1.207 2.130 1.00 11.31 C ATOM 1313 CG ASN A 98 14.656 0.722 3.258 1.00 50.22 C ATOM 1314 OD1 ASN A 98 13.471 0.437 3.056 1.00 4.53 O ATOM 1315 ND2 ASN A 98 15.201 0.636 4.456 1.00 24.22 N ATOM 0 H ASN A 98 12.968 1.284 0.233 1.00 35.04 H new ATOM 0 HA ASN A 98 14.157 2.680 1.534 1.00 30.41 H new ATOM 0 HB2 ASN A 98 16.071 0.351 1.689 1.00 11.31 H new ATOM 0 HB3 ASN A 98 16.331 1.858 2.545 1.00 11.31 H new ATOM 0 HD21 ASN A 98 14.641 0.326 5.250 1.00 24.22 H new ATOM 0 HD22 ASN A 98 16.183 0.879 4.588 1.00 24.22 H new ATOM 1322 N ARG A 99 15.292 2.880 -1.092 1.00 42.13 N ATOM 1323 CA ARG A 99 15.936 3.529 -2.188 1.00 44.02 C ATOM 1324 C ARG A 99 15.149 4.775 -2.436 1.00 52.14 C ATOM 1325 O ARG A 99 13.971 4.803 -2.128 1.00 11.41 O ATOM 1326 CB ARG A 99 15.754 2.593 -3.358 1.00 74.13 C ATOM 1327 CG ARG A 99 16.078 3.091 -4.730 1.00 21.34 C ATOM 1328 CD ARG A 99 17.565 3.281 -4.987 1.00 61.45 C ATOM 1329 NE ARG A 99 17.989 4.674 -4.846 1.00 34.35 N ATOM 1330 CZ ARG A 99 17.906 5.590 -5.827 1.00 2.50 C ATOM 1331 NH1 ARG A 99 17.322 5.285 -6.990 1.00 44.24 N ATOM 1332 NH2 ARG A 99 18.405 6.803 -5.641 1.00 34.52 N ATOM 0 H ARG A 99 14.360 2.551 -1.342 1.00 42.13 H new ATOM 0 HA ARG A 99 16.988 3.760 -2.022 1.00 44.02 H new ATOM 0 HB2 ARG A 99 16.365 1.710 -3.174 1.00 74.13 H new ATOM 0 HB3 ARG A 99 14.714 2.266 -3.362 1.00 74.13 H new ATOM 0 HG2 ARG A 99 15.680 2.389 -5.463 1.00 21.34 H new ATOM 0 HG3 ARG A 99 15.568 4.041 -4.890 1.00 21.34 H new ATOM 0 HD2 ARG A 99 18.132 2.661 -4.292 1.00 61.45 H new ATOM 0 HD3 ARG A 99 17.803 2.933 -5.992 1.00 61.45 H new ATOM 0 HE ARG A 99 18.371 4.969 -3.948 1.00 34.35 H new ATOM 0 HH11 ARG A 99 16.936 4.353 -7.138 1.00 44.24 H new ATOM 0 HH12 ARG A 99 17.263 5.985 -7.730 1.00 44.24 H new ATOM 0 HH21 ARG A 99 18.851 7.041 -4.755 1.00 34.52 H new ATOM 0 HH22 ARG A 99 18.343 7.499 -6.384 1.00 34.52 H new ATOM 1346 N GLU A 100 15.759 5.788 -2.967 1.00 51.15 N ATOM 1347 CA GLU A 100 15.062 7.038 -3.186 1.00 32.21 C ATOM 1348 C GLU A 100 13.945 6.823 -4.191 1.00 24.33 C ATOM 1349 O GLU A 100 14.181 6.325 -5.295 1.00 52.10 O ATOM 1350 CB GLU A 100 16.007 8.141 -3.665 1.00 23.43 C ATOM 1351 CG GLU A 100 15.329 9.492 -3.836 1.00 70.34 C ATOM 1352 CD GLU A 100 16.265 10.563 -4.334 1.00 0.12 C ATOM 1353 OE1 GLU A 100 16.415 10.706 -5.564 1.00 73.04 O ATOM 1354 OE2 GLU A 100 16.843 11.289 -3.499 1.00 53.42 O ATOM 0 H GLU A 100 16.736 5.785 -3.260 1.00 51.15 H new ATOM 0 HA GLU A 100 14.643 7.366 -2.235 1.00 32.21 H new ATOM 0 HB2 GLU A 100 16.825 8.242 -2.952 1.00 23.43 H new ATOM 0 HB3 GLU A 100 16.448 7.842 -4.616 1.00 23.43 H new ATOM 0 HG2 GLU A 100 14.499 9.390 -4.535 1.00 70.34 H new ATOM 0 HG3 GLU A 100 14.905 9.803 -2.881 1.00 70.34 H new ATOM 1361 N TRP A 101 12.746 7.178 -3.794 1.00 21.35 N ATOM 1362 CA TRP A 101 11.593 6.990 -4.627 1.00 64.20 C ATOM 1363 C TRP A 101 11.638 7.938 -5.818 1.00 25.11 C ATOM 1364 O TRP A 101 11.810 9.154 -5.656 1.00 43.01 O ATOM 1365 CB TRP A 101 10.309 7.197 -3.804 1.00 42.20 C ATOM 1366 CG TRP A 101 9.108 7.429 -4.657 1.00 31.05 C ATOM 1367 CD1 TRP A 101 8.620 8.632 -5.059 1.00 70.51 C ATOM 1368 CD2 TRP A 101 8.258 6.445 -5.214 1.00 41.32 C ATOM 1369 NE1 TRP A 101 7.526 8.450 -5.850 1.00 62.51 N ATOM 1370 CE2 TRP A 101 7.278 7.118 -5.965 1.00 72.10 C ATOM 1371 CE3 TRP A 101 8.248 5.059 -5.175 1.00 62.32 C ATOM 1372 CZ2 TRP A 101 6.292 6.453 -6.657 1.00 44.12 C ATOM 1373 CZ3 TRP A 101 7.249 4.397 -5.853 1.00 51.24 C ATOM 1374 CH2 TRP A 101 6.289 5.097 -6.595 1.00 2.41 C ATOM 0 H TRP A 101 12.548 7.603 -2.888 1.00 21.35 H new ATOM 0 HA TRP A 101 11.594 5.969 -5.010 1.00 64.20 H new ATOM 0 HB2 TRP A 101 10.140 6.322 -3.176 1.00 42.20 H new ATOM 0 HB3 TRP A 101 10.444 8.047 -3.136 1.00 42.20 H new ATOM 0 HD1 TRP A 101 9.038 9.591 -4.791 1.00 70.51 H new ATOM 0 HE1 TRP A 101 6.980 9.193 -6.286 1.00 62.51 H new ATOM 0 HE3 TRP A 101 9.003 4.514 -4.628 1.00 62.32 H new ATOM 0 HZ2 TRP A 101 5.549 6.990 -7.228 1.00 44.12 H new ATOM 0 HZ3 TRP A 101 7.205 3.319 -5.812 1.00 51.24 H new ATOM 0 HH2 TRP A 101 5.530 4.546 -7.130 1.00 2.41 H new ATOM 1385 N GLU A 102 11.489 7.381 -6.999 1.00 1.21 N ATOM 1386 CA GLU A 102 11.473 8.158 -8.212 1.00 54.12 C ATOM 1387 C GLU A 102 10.148 7.946 -8.938 1.00 24.24 C ATOM 1388 O GLU A 102 9.716 6.798 -9.140 1.00 1.34 O ATOM 1389 CB GLU A 102 12.647 7.759 -9.106 1.00 21.41 C ATOM 1390 CG GLU A 102 14.002 7.978 -8.449 1.00 2.43 C ATOM 1391 CD GLU A 102 15.167 7.612 -9.335 1.00 21.22 C ATOM 1392 OE1 GLU A 102 15.123 6.557 -10.007 1.00 14.55 O ATOM 1393 OE2 GLU A 102 16.165 8.375 -9.362 1.00 23.34 O ATOM 0 H GLU A 102 11.376 6.378 -7.143 1.00 1.21 H new ATOM 0 HA GLU A 102 11.574 9.215 -7.966 1.00 54.12 H new ATOM 0 HB2 GLU A 102 12.548 6.708 -9.378 1.00 21.41 H new ATOM 0 HB3 GLU A 102 12.602 8.333 -10.031 1.00 21.41 H new ATOM 0 HG2 GLU A 102 14.091 9.025 -8.159 1.00 2.43 H new ATOM 0 HG3 GLU A 102 14.053 7.388 -7.534 1.00 2.43 H new ATOM 1400 N PHE A 103 9.506 9.038 -9.327 1.00 51.42 N ATOM 1401 CA PHE A 103 8.231 8.971 -10.018 1.00 64.52 C ATOM 1402 C PHE A 103 8.422 8.575 -11.450 1.00 34.51 C ATOM 1403 O PHE A 103 9.292 9.100 -12.140 1.00 4.30 O ATOM 1404 CB PHE A 103 7.500 10.317 -9.983 1.00 2.43 C ATOM 1405 CG PHE A 103 6.906 10.684 -8.667 1.00 54.45 C ATOM 1406 CD1 PHE A 103 5.650 10.226 -8.315 1.00 63.52 C ATOM 1407 CD2 PHE A 103 7.590 11.495 -7.792 1.00 34.34 C ATOM 1408 CE1 PHE A 103 5.086 10.565 -7.106 1.00 54.42 C ATOM 1409 CE2 PHE A 103 7.035 11.846 -6.578 1.00 32.54 C ATOM 1410 CZ PHE A 103 5.779 11.382 -6.236 1.00 75.34 C ATOM 0 H PHE A 103 9.852 9.985 -9.174 1.00 51.42 H new ATOM 0 HA PHE A 103 7.632 8.222 -9.500 1.00 64.52 H new ATOM 0 HB2 PHE A 103 8.199 11.099 -10.279 1.00 2.43 H new ATOM 0 HB3 PHE A 103 6.706 10.300 -10.730 1.00 2.43 H new ATOM 0 HD1 PHE A 103 5.103 9.593 -8.998 1.00 63.52 H new ATOM 0 HD2 PHE A 103 8.571 11.861 -8.057 1.00 34.34 H new ATOM 0 HE1 PHE A 103 4.107 10.194 -6.840 1.00 54.42 H new ATOM 0 HE2 PHE A 103 7.581 12.482 -5.897 1.00 32.54 H new ATOM 0 HZ PHE A 103 5.340 11.658 -5.289 1.00 75.34 H new ATOM 1420 N GLN A 104 7.607 7.657 -11.897 1.00 33.25 N ATOM 1421 CA GLN A 104 7.594 7.259 -13.274 1.00 40.22 C ATOM 1422 C GLN A 104 6.447 7.994 -13.963 1.00 43.44 C ATOM 1423 O GLN A 104 6.668 8.974 -14.690 1.00 22.10 O ATOM 1424 CB GLN A 104 7.438 5.726 -13.353 1.00 72.32 C ATOM 1425 CG GLN A 104 7.748 5.059 -14.691 1.00 33.24 C ATOM 1426 CD GLN A 104 6.815 5.458 -15.819 1.00 32.32 C ATOM 1427 OE1 GLN A 104 5.745 4.883 -15.991 1.00 61.13 O ATOM 1428 NE2 GLN A 104 7.227 6.418 -16.602 1.00 13.42 N ATOM 0 H GLN A 104 6.932 7.164 -11.312 1.00 33.25 H new ATOM 0 HA GLN A 104 8.524 7.518 -13.779 1.00 40.22 H new ATOM 0 HB2 GLN A 104 8.085 5.282 -12.597 1.00 72.32 H new ATOM 0 HB3 GLN A 104 6.412 5.477 -13.081 1.00 72.32 H new ATOM 0 HG2 GLN A 104 8.771 5.304 -14.977 1.00 33.24 H new ATOM 0 HG3 GLN A 104 7.703 3.977 -14.563 1.00 33.24 H new ATOM 0 HE21 GLN A 104 8.123 6.871 -16.425 1.00 13.42 H new ATOM 0 HE22 GLN A 104 6.652 6.715 -17.391 1.00 13.42 H new