USER MOD reduce.3.24.130724 H: found=0, std=0, add=433, rem=0, adj=14 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 156:sc= 1.34 USER MOD Set 1.2: A 77 HIS : no HE2:sc= -0.619 K(o=0.58,f=-1.5) USER MOD Set 1.3: A 94 CYS SG : rot 66:sc= -0.142 USER MOD Set 2.1: A 42 CYS SG : rot -20:sc= 0.864 USER MOD Set 2.2: A 45 CYS SG : rot -59:sc= 1.16 USER MOD Set 2.3: A 53 CYS SG : rot 80:sc= 2.07 USER MOD Set 2.4: A 56 CYS SG : rot 147:sc= -1.83! USER MOD Set 2.5: A 68 CYS SG : rot 148:sc= 2.49 USER MOD Set 2.6: A 69 THR OG1 : rot -78:sc= -0.793 USER MOD Set 2.7: A 80 HIS : no HE2:sc= -1.42 K(o=2,f=-4.5!) USER MOD Set 2.8: A 82 HIS : no HE2:sc= -0.151 K(o=2,f=-0.93) USER MOD Set 2.9: A 83 CYS SG : rot -164:sc= -0.41 USER MOD Single : A 41 ASN : amide:sc= -2.24! K(o=-2.2!,f=0) USER MOD Single : A 47 ASN : amide:sc= -0.161 X(o=-0.16,f=-0.64) USER MOD Single : A 48 HIS : no HD1:sc= -2 K(o=-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=-0.00984 K(o=-0.0098,f=-2!) USER MOD Single : A 76 ASN : amide:sc= -0.389 X(o=-0.39,f=-0.065) USER MOD Single : A 85 SER OG : rot 83:sc= 1.21 USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 THR OG1 : rot -2:sc= 1.08 USER MOD Single : A 92 GLN : amide:sc= -0.352 X(o=-0.35,f=-0.042) USER MOD Single : A 98 ASN : amide:sc= -0.885 K(o=-0.89,f=-3.6!) USER MOD Single : A 104 GLN : amide:sc= -0.057 X(o=-0.057,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 436 N ASP A 40 1.811 -5.282 -6.396 1.00 31.41 N ATOM 437 CA ASP A 40 0.429 -5.199 -6.893 1.00 41.41 C ATOM 438 C ASP A 40 -0.471 -4.599 -5.847 1.00 22.55 C ATOM 439 O ASP A 40 -1.676 -4.452 -6.051 1.00 24.34 O ATOM 440 CB ASP A 40 -0.129 -6.567 -7.233 1.00 2.10 C ATOM 441 CG ASP A 40 0.636 -7.301 -8.302 1.00 62.15 C ATOM 442 OD1 ASP A 40 0.511 -6.941 -9.490 1.00 64.24 O ATOM 443 OD2 ASP A 40 1.371 -8.255 -7.973 1.00 1.31 O ATOM 0 HA ASP A 40 0.459 -4.579 -7.789 1.00 41.41 H new ATOM 0 HB2 ASP A 40 -0.142 -7.176 -6.329 1.00 2.10 H new ATOM 0 HB3 ASP A 40 -1.164 -6.454 -7.556 1.00 2.10 H new ATOM 448 N ASN A 41 0.082 -4.321 -4.717 1.00 14.35 N ATOM 449 CA ASN A 41 -0.665 -3.744 -3.626 1.00 54.41 C ATOM 450 C ASN A 41 0.027 -2.507 -3.149 1.00 51.12 C ATOM 451 O ASN A 41 1.252 -2.426 -3.184 1.00 1.33 O ATOM 452 CB ASN A 41 -0.806 -4.731 -2.449 1.00 50.22 C ATOM 453 CG ASN A 41 -1.907 -5.788 -2.607 1.00 52.54 C ATOM 454 OD1 ASN A 41 -2.447 -6.273 -1.614 1.00 54.11 O ATOM 455 ND2 ASN A 41 -2.254 -6.144 -3.824 1.00 41.41 N ATOM 0 H ASN A 41 1.068 -4.484 -4.512 1.00 14.35 H new ATOM 0 HA ASN A 41 -1.664 -3.505 -3.992 1.00 54.41 H new ATOM 0 HB2 ASN A 41 0.147 -5.241 -2.308 1.00 50.22 H new ATOM 0 HB3 ASN A 41 -1.000 -4.161 -1.540 1.00 50.22 H new ATOM 0 HD21 ASN A 41 -2.988 -6.839 -3.962 1.00 41.41 H new ATOM 0 HD22 ASN A 41 -1.789 -5.725 -4.630 1.00 41.41 H new ATOM 462 N CYS A 42 -0.740 -1.529 -2.734 1.00 52.44 N ATOM 463 CA CYS A 42 -0.165 -0.382 -2.083 1.00 2.41 C ATOM 464 C CYS A 42 0.249 -0.838 -0.718 1.00 44.25 C ATOM 465 O CYS A 42 -0.590 -1.138 0.092 1.00 42.20 O ATOM 466 CB CYS A 42 -1.214 0.710 -1.929 1.00 11.05 C ATOM 467 SG CYS A 42 -0.568 2.325 -1.393 1.00 22.02 S ATOM 0 H CYS A 42 -1.755 -1.505 -2.835 1.00 52.44 H new ATOM 0 HA CYS A 42 0.671 0.014 -2.660 1.00 2.41 H new ATOM 0 HB2 CYS A 42 -1.726 0.838 -2.883 1.00 11.05 H new ATOM 0 HB3 CYS A 42 -1.961 0.377 -1.208 1.00 11.05 H new ATOM 0 HG CYS A 42 0.594 2.164 -0.834 1.00 22.02 H new ATOM 472 N ALA A 43 1.523 -0.883 -0.459 1.00 60.41 N ATOM 473 CA ALA A 43 2.008 -1.436 0.797 1.00 1.32 C ATOM 474 C ALA A 43 1.779 -0.464 1.931 1.00 33.15 C ATOM 475 O ALA A 43 1.755 -0.843 3.098 1.00 43.30 O ATOM 476 CB ALA A 43 3.479 -1.758 0.679 1.00 4.13 C ATOM 0 H ALA A 43 2.252 -0.548 -1.089 1.00 60.41 H new ATOM 0 HA ALA A 43 1.456 -2.351 1.012 1.00 1.32 H new ATOM 0 HB1 ALA A 43 3.838 -2.172 1.622 1.00 4.13 H new ATOM 0 HB2 ALA A 43 3.629 -2.487 -0.118 1.00 4.13 H new ATOM 0 HB3 ALA A 43 4.033 -0.848 0.448 1.00 4.13 H new ATOM 482 N ILE A 44 1.597 0.788 1.567 1.00 14.34 N ATOM 483 CA ILE A 44 1.491 1.874 2.508 1.00 24.42 C ATOM 484 C ILE A 44 0.219 1.760 3.342 1.00 12.21 C ATOM 485 O ILE A 44 0.242 1.883 4.574 1.00 21.31 O ATOM 486 CB ILE A 44 1.558 3.209 1.759 1.00 35.23 C ATOM 487 CG1 ILE A 44 2.850 3.221 0.932 1.00 32.31 C ATOM 488 CG2 ILE A 44 1.511 4.388 2.726 1.00 12.25 C ATOM 489 CD1 ILE A 44 3.040 4.424 0.052 1.00 21.02 C ATOM 0 H ILE A 44 1.518 1.080 0.593 1.00 14.34 H new ATOM 0 HA ILE A 44 2.329 1.824 3.204 1.00 24.42 H new ATOM 0 HB ILE A 44 0.694 3.311 1.102 1.00 35.23 H new ATOM 0 HG12 ILE A 44 3.698 3.152 1.613 1.00 32.31 H new ATOM 0 HG13 ILE A 44 2.870 2.328 0.307 1.00 32.31 H new ATOM 0 HG21 ILE A 44 1.560 5.321 2.165 1.00 12.25 H new ATOM 0 HG22 ILE A 44 0.582 4.355 3.295 1.00 12.25 H new ATOM 0 HG23 ILE A 44 2.357 4.331 3.410 1.00 12.25 H new ATOM 0 HD11 ILE A 44 3.982 4.334 -0.489 1.00 21.02 H new ATOM 0 HD12 ILE A 44 2.217 4.487 -0.660 1.00 21.02 H new ATOM 0 HD13 ILE A 44 3.059 5.325 0.666 1.00 21.02 H new ATOM 501 N CYS A 45 -0.883 1.506 2.661 1.00 70.12 N ATOM 502 CA CYS A 45 -2.160 1.294 3.322 1.00 30.14 C ATOM 503 C CYS A 45 -2.476 -0.196 3.350 1.00 22.52 C ATOM 504 O CYS A 45 -3.276 -0.678 4.155 1.00 3.22 O ATOM 505 CB CYS A 45 -3.246 2.044 2.554 1.00 73.01 C ATOM 506 SG CYS A 45 -3.302 1.644 0.779 1.00 23.10 S ATOM 0 H CYS A 45 -0.920 1.441 1.644 1.00 70.12 H new ATOM 0 HA CYS A 45 -2.116 1.666 4.346 1.00 30.14 H new ATOM 0 HB2 CYS A 45 -4.215 1.817 2.999 1.00 73.01 H new ATOM 0 HB3 CYS A 45 -3.086 3.116 2.670 1.00 73.01 H new ATOM 0 HG CYS A 45 -2.159 1.936 0.232 1.00 23.10 H new ATOM 511 N ARG A 46 -1.808 -0.899 2.462 1.00 13.40 N ATOM 512 CA ARG A 46 -1.991 -2.312 2.201 1.00 52.45 C ATOM 513 C ARG A 46 -3.340 -2.592 1.571 1.00 72.44 C ATOM 514 O ARG A 46 -4.073 -3.499 1.968 1.00 12.01 O ATOM 515 CB ARG A 46 -1.693 -3.200 3.396 1.00 45.02 C ATOM 516 CG ARG A 46 -1.569 -4.656 3.003 1.00 13.12 C ATOM 517 CD ARG A 46 -1.200 -5.537 4.157 1.00 1.12 C ATOM 518 NE ARG A 46 -0.974 -6.908 3.700 1.00 52.34 N ATOM 519 CZ ARG A 46 -0.705 -7.952 4.478 1.00 33.12 C ATOM 520 NH1 ARG A 46 -0.771 -7.846 5.804 1.00 34.25 N ATOM 521 NH2 ARG A 46 -0.417 -9.118 3.921 1.00 55.54 N ATOM 0 H ARG A 46 -1.087 -0.482 1.873 1.00 13.40 H new ATOM 0 HA ARG A 46 -1.234 -2.586 1.466 1.00 52.45 H new ATOM 0 HB2 ARG A 46 -0.768 -2.872 3.870 1.00 45.02 H new ATOM 0 HB3 ARG A 46 -2.486 -3.090 4.136 1.00 45.02 H new ATOM 0 HG2 ARG A 46 -2.514 -4.996 2.580 1.00 13.12 H new ATOM 0 HG3 ARG A 46 -0.816 -4.754 2.221 1.00 13.12 H new ATOM 0 HD2 ARG A 46 -0.301 -5.155 4.641 1.00 1.12 H new ATOM 0 HD3 ARG A 46 -1.995 -5.522 4.903 1.00 1.12 H new ATOM 0 HE ARG A 46 -1.028 -7.078 2.696 1.00 52.34 H new ATOM 0 HH11 ARG A 46 -1.030 -6.957 6.232 1.00 34.25 H new ATOM 0 HH12 ARG A 46 -0.563 -8.654 6.391 1.00 34.25 H new ATOM 0 HH21 ARG A 46 -0.403 -9.208 2.905 1.00 55.54 H new ATOM 0 HH22 ARG A 46 -0.209 -9.926 4.508 1.00 55.54 H new ATOM 535 N ASN A 47 -3.657 -1.795 0.587 1.00 74.20 N ATOM 536 CA ASN A 47 -4.836 -2.018 -0.215 1.00 34.42 C ATOM 537 C ASN A 47 -4.397 -2.336 -1.626 1.00 62.31 C ATOM 538 O ASN A 47 -3.290 -1.975 -2.020 1.00 13.21 O ATOM 539 CB ASN A 47 -5.754 -0.797 -0.202 1.00 12.30 C ATOM 540 CG ASN A 47 -7.104 -1.070 -0.842 1.00 54.24 C ATOM 541 OD1 ASN A 47 -7.275 -0.941 -2.056 1.00 43.04 O ATOM 542 ND2 ASN A 47 -8.070 -1.454 -0.038 1.00 42.32 N ATOM 0 H ASN A 47 -3.111 -0.977 0.317 1.00 74.20 H new ATOM 0 HA ASN A 47 -5.404 -2.851 0.199 1.00 34.42 H new ATOM 0 HB2 ASN A 47 -5.904 -0.472 0.827 1.00 12.30 H new ATOM 0 HB3 ASN A 47 -5.267 0.024 -0.728 1.00 12.30 H new ATOM 0 HD21 ASN A 47 -8.996 -1.656 -0.414 1.00 42.32 H new ATOM 0 HD22 ASN A 47 -7.893 -1.550 0.962 1.00 42.32 H new ATOM 549 N HIS A 48 -5.238 -3.015 -2.372 1.00 64.12 N ATOM 550 CA HIS A 48 -4.912 -3.439 -3.735 1.00 2.44 C ATOM 551 C HIS A 48 -4.558 -2.223 -4.614 1.00 51.34 C ATOM 552 O HIS A 48 -5.069 -1.113 -4.406 1.00 61.04 O ATOM 553 CB HIS A 48 -6.095 -4.217 -4.340 1.00 52.32 C ATOM 554 CG HIS A 48 -5.786 -4.937 -5.621 1.00 21.20 C ATOM 555 ND1 HIS A 48 -5.773 -6.307 -5.730 1.00 25.31 N ATOM 556 CD2 HIS A 48 -5.477 -4.468 -6.846 1.00 53.42 C ATOM 557 CE1 HIS A 48 -5.469 -6.646 -6.973 1.00 63.34 C ATOM 558 NE2 HIS A 48 -5.287 -5.545 -7.666 1.00 62.02 N ATOM 0 H HIS A 48 -6.169 -3.294 -2.061 1.00 64.12 H new ATOM 0 HA HIS A 48 -4.042 -4.094 -3.698 1.00 2.44 H new ATOM 0 HB2 HIS A 48 -6.447 -4.943 -3.607 1.00 52.32 H new ATOM 0 HB3 HIS A 48 -6.915 -3.522 -4.519 1.00 52.32 H new ATOM 0 HD2 HIS A 48 -5.394 -3.429 -7.129 1.00 53.42 H new ATOM 0 HE1 HIS A 48 -5.385 -7.654 -7.352 1.00 63.34 H new ATOM 0 HE2 HIS A 48 -5.043 -5.501 -8.656 1.00 62.02 H new ATOM 566 N ILE A 49 -3.673 -2.447 -5.582 1.00 10.24 N ATOM 567 CA ILE A 49 -3.200 -1.401 -6.476 1.00 25.23 C ATOM 568 C ILE A 49 -4.360 -0.697 -7.202 1.00 34.44 C ATOM 569 O ILE A 49 -5.356 -1.325 -7.566 1.00 43.34 O ATOM 570 CB ILE A 49 -2.179 -1.939 -7.522 1.00 50.24 C ATOM 571 CG1 ILE A 49 -1.401 -0.793 -8.159 1.00 23.43 C ATOM 572 CG2 ILE A 49 -2.858 -2.779 -8.594 1.00 43.40 C ATOM 573 CD1 ILE A 49 -0.540 -0.063 -7.165 1.00 3.12 C ATOM 0 H ILE A 49 -3.264 -3.363 -5.767 1.00 10.24 H new ATOM 0 HA ILE A 49 -2.693 -0.674 -5.842 1.00 25.23 H new ATOM 0 HB ILE A 49 -1.480 -2.583 -6.989 1.00 50.24 H new ATOM 0 HG12 ILE A 49 -0.774 -1.184 -8.960 1.00 23.43 H new ATOM 0 HG13 ILE A 49 -2.100 -0.092 -8.614 1.00 23.43 H new ATOM 0 HG21 ILE A 49 -2.112 -3.135 -9.304 1.00 43.40 H new ATOM 0 HG22 ILE A 49 -3.353 -3.632 -8.129 1.00 43.40 H new ATOM 0 HG23 ILE A 49 -3.597 -2.172 -9.118 1.00 43.40 H new ATOM 0 HD11 ILE A 49 -0.007 0.743 -7.668 1.00 3.12 H new ATOM 0 HD12 ILE A 49 -1.167 0.353 -6.377 1.00 3.12 H new ATOM 0 HD13 ILE A 49 0.179 -0.756 -6.728 1.00 3.12 H new ATOM 585 N MET A 50 -4.196 0.611 -7.382 1.00 12.21 N ATOM 586 CA MET A 50 -5.153 1.490 -8.061 1.00 30.14 C ATOM 587 C MET A 50 -6.629 1.192 -7.768 1.00 55.22 C ATOM 588 O MET A 50 -7.399 0.840 -8.648 1.00 11.43 O ATOM 589 CB MET A 50 -4.862 1.657 -9.568 1.00 31.23 C ATOM 590 CG MET A 50 -4.765 0.372 -10.375 1.00 72.42 C ATOM 591 SD MET A 50 -4.323 0.681 -12.091 1.00 70.45 S ATOM 592 CE MET A 50 -4.272 -0.990 -12.728 1.00 23.31 C ATOM 0 H MET A 50 -3.369 1.107 -7.050 1.00 12.21 H new ATOM 0 HA MET A 50 -4.981 2.464 -7.603 1.00 30.14 H new ATOM 0 HB2 MET A 50 -5.646 2.277 -10.003 1.00 31.23 H new ATOM 0 HB3 MET A 50 -3.925 2.204 -9.678 1.00 31.23 H new ATOM 0 HG2 MET A 50 -4.022 -0.284 -9.922 1.00 72.42 H new ATOM 0 HG3 MET A 50 -5.720 -0.153 -10.336 1.00 72.42 H new ATOM 0 HE1 MET A 50 -4.010 -0.968 -13.786 1.00 23.31 H new ATOM 0 HE2 MET A 50 -3.525 -1.565 -12.181 1.00 23.31 H new ATOM 0 HE3 MET A 50 -5.250 -1.456 -12.606 1.00 23.31 H new ATOM 602 N ASP A 51 -6.987 1.318 -6.518 1.00 40.33 N ATOM 603 CA ASP A 51 -8.377 1.220 -6.071 1.00 33.54 C ATOM 604 C ASP A 51 -8.529 2.226 -4.927 1.00 40.42 C ATOM 605 O ASP A 51 -7.617 3.038 -4.716 1.00 74.54 O ATOM 606 CB ASP A 51 -8.683 -0.221 -5.583 1.00 13.51 C ATOM 607 CG ASP A 51 -10.179 -0.564 -5.550 1.00 71.45 C ATOM 608 OD1 ASP A 51 -10.900 -0.070 -4.654 1.00 13.03 O ATOM 609 OD2 ASP A 51 -10.635 -1.350 -6.409 1.00 72.30 O ATOM 0 H ASP A 51 -6.325 1.494 -5.762 1.00 40.33 H new ATOM 0 HA ASP A 51 -9.075 1.439 -6.879 1.00 33.54 H new ATOM 0 HB2 ASP A 51 -8.172 -0.930 -6.234 1.00 13.51 H new ATOM 0 HB3 ASP A 51 -8.269 -0.351 -4.583 1.00 13.51 H new ATOM 614 N LEU A 52 -9.626 2.187 -4.216 1.00 54.23 N ATOM 615 CA LEU A 52 -9.825 3.029 -3.048 1.00 61.34 C ATOM 616 C LEU A 52 -8.901 2.591 -1.927 1.00 5.14 C ATOM 617 O LEU A 52 -8.763 1.406 -1.673 1.00 1.31 O ATOM 618 CB LEU A 52 -11.279 2.904 -2.583 1.00 64.13 C ATOM 619 CG LEU A 52 -12.328 3.550 -3.481 1.00 53.21 C ATOM 620 CD1 LEU A 52 -13.725 3.111 -3.070 1.00 71.40 C ATOM 621 CD2 LEU A 52 -12.204 5.061 -3.389 1.00 2.24 C ATOM 0 H LEU A 52 -10.412 1.572 -4.425 1.00 54.23 H new ATOM 0 HA LEU A 52 -9.603 4.064 -3.308 1.00 61.34 H new ATOM 0 HB2 LEU A 52 -11.518 1.845 -2.484 1.00 64.13 H new ATOM 0 HB3 LEU A 52 -11.360 3.344 -1.589 1.00 64.13 H new ATOM 0 HG LEU A 52 -12.161 3.234 -4.511 1.00 53.21 H new ATOM 0 HD11 LEU A 52 -14.461 3.582 -3.722 1.00 71.40 H new ATOM 0 HD12 LEU A 52 -13.806 2.027 -3.155 1.00 71.40 H new ATOM 0 HD13 LEU A 52 -13.911 3.409 -2.038 1.00 71.40 H new ATOM 0 HD21 LEU A 52 -12.952 5.527 -4.030 1.00 2.24 H new ATOM 0 HD22 LEU A 52 -12.362 5.377 -2.358 1.00 2.24 H new ATOM 0 HD23 LEU A 52 -11.209 5.365 -3.713 1.00 2.24 H new ATOM 633 N CYS A 53 -8.274 3.544 -1.260 1.00 61.32 N ATOM 634 CA CYS A 53 -7.407 3.236 -0.137 1.00 63.12 C ATOM 635 C CYS A 53 -8.248 2.784 1.062 1.00 44.33 C ATOM 636 O CYS A 53 -9.483 2.816 1.015 1.00 13.54 O ATOM 637 CB CYS A 53 -6.581 4.470 0.244 1.00 54.21 C ATOM 638 SG CYS A 53 -5.788 5.333 -1.160 1.00 31.23 S ATOM 0 H CYS A 53 -8.349 4.538 -1.477 1.00 61.32 H new ATOM 0 HA CYS A 53 -6.730 2.431 -0.424 1.00 63.12 H new ATOM 0 HB2 CYS A 53 -7.228 5.175 0.765 1.00 54.21 H new ATOM 0 HB3 CYS A 53 -5.807 4.167 0.949 1.00 54.21 H new ATOM 0 HG CYS A 53 -6.662 6.090 -1.753 1.00 31.23 H new ATOM 643 N ILE A 54 -7.567 2.425 2.137 1.00 52.22 N ATOM 644 CA ILE A 54 -8.189 1.885 3.350 1.00 13.23 C ATOM 645 C ILE A 54 -9.303 2.773 3.902 1.00 42.13 C ATOM 646 O ILE A 54 -10.425 2.330 4.127 1.00 53.34 O ATOM 647 CB ILE A 54 -7.107 1.732 4.447 1.00 51.44 C ATOM 648 CG1 ILE A 54 -6.266 3.018 4.564 1.00 70.13 C ATOM 649 CG2 ILE A 54 -6.232 0.561 4.161 1.00 31.44 C ATOM 650 CD1 ILE A 54 -5.216 2.991 5.630 1.00 23.13 C ATOM 0 H ILE A 54 -6.552 2.499 2.200 1.00 52.22 H new ATOM 0 HA ILE A 54 -8.632 0.927 3.077 1.00 13.23 H new ATOM 0 HB ILE A 54 -7.609 1.562 5.400 1.00 51.44 H new ATOM 0 HG12 ILE A 54 -5.784 3.208 3.605 1.00 70.13 H new ATOM 0 HG13 ILE A 54 -6.936 3.856 4.756 1.00 70.13 H new ATOM 0 HG21 ILE A 54 -5.478 0.470 4.943 1.00 31.44 H new ATOM 0 HG22 ILE A 54 -6.836 -0.346 4.132 1.00 31.44 H new ATOM 0 HG23 ILE A 54 -5.741 0.700 3.198 1.00 31.44 H new ATOM 0 HD11 ILE A 54 -4.678 3.939 5.635 1.00 23.13 H new ATOM 0 HD12 ILE A 54 -5.687 2.836 6.601 1.00 23.13 H new ATOM 0 HD13 ILE A 54 -4.517 2.178 5.432 1.00 23.13 H new ATOM 662 N GLU A 55 -8.974 4.004 4.135 1.00 60.10 N ATOM 663 CA GLU A 55 -9.886 4.954 4.692 1.00 34.42 C ATOM 664 C GLU A 55 -10.617 5.645 3.589 1.00 55.14 C ATOM 665 O GLU A 55 -11.700 6.173 3.779 1.00 64.13 O ATOM 666 CB GLU A 55 -9.107 5.937 5.530 1.00 0.24 C ATOM 667 CG GLU A 55 -8.403 5.251 6.694 1.00 64.12 C ATOM 668 CD GLU A 55 -9.372 4.716 7.710 1.00 14.54 C ATOM 669 OE1 GLU A 55 -10.116 5.520 8.319 1.00 54.14 O ATOM 670 OE2 GLU A 55 -9.412 3.487 7.914 1.00 61.42 O ATOM 0 H GLU A 55 -8.048 4.385 3.940 1.00 60.10 H new ATOM 0 HA GLU A 55 -10.621 4.456 5.325 1.00 34.42 H new ATOM 0 HB2 GLU A 55 -8.370 6.443 4.906 1.00 0.24 H new ATOM 0 HB3 GLU A 55 -9.781 6.703 5.913 1.00 0.24 H new ATOM 0 HG2 GLU A 55 -7.790 4.434 6.314 1.00 64.12 H new ATOM 0 HG3 GLU A 55 -7.728 5.959 7.176 1.00 64.12 H new ATOM 677 N CYS A 56 -10.003 5.638 2.429 1.00 70.21 N ATOM 678 CA CYS A 56 -10.553 6.318 1.269 1.00 55.55 C ATOM 679 C CYS A 56 -11.846 5.707 0.799 1.00 43.14 C ATOM 680 O CYS A 56 -12.710 6.405 0.324 1.00 2.25 O ATOM 681 CB CYS A 56 -9.551 6.383 0.152 1.00 44.53 C ATOM 682 SG CYS A 56 -8.097 7.378 0.575 1.00 65.31 S ATOM 0 H CYS A 56 -9.115 5.166 2.258 1.00 70.21 H new ATOM 0 HA CYS A 56 -10.782 7.336 1.584 1.00 55.55 H new ATOM 0 HB2 CYS A 56 -9.233 5.373 -0.105 1.00 44.53 H new ATOM 0 HB3 CYS A 56 -10.028 6.802 -0.734 1.00 44.53 H new ATOM 0 HG CYS A 56 -7.046 6.878 -0.004 1.00 65.31 H new ATOM 687 N GLN A 57 -11.970 4.405 0.913 1.00 23.11 N ATOM 688 CA GLN A 57 -13.230 3.758 0.600 1.00 52.25 C ATOM 689 C GLN A 57 -14.343 4.223 1.538 1.00 54.21 C ATOM 690 O GLN A 57 -15.470 4.448 1.109 1.00 34.54 O ATOM 691 CB GLN A 57 -13.096 2.225 0.559 1.00 12.13 C ATOM 692 CG GLN A 57 -12.411 1.592 1.765 1.00 64.52 C ATOM 693 CD GLN A 57 -13.372 0.943 2.751 1.00 73.12 C ATOM 694 OE1 GLN A 57 -14.513 1.377 2.917 1.00 62.12 O ATOM 695 NE2 GLN A 57 -12.918 -0.101 3.407 1.00 54.31 N ATOM 0 H GLN A 57 -11.226 3.777 1.216 1.00 23.11 H new ATOM 0 HA GLN A 57 -13.515 4.066 -0.406 1.00 52.25 H new ATOM 0 HB2 GLN A 57 -14.092 1.793 0.461 1.00 12.13 H new ATOM 0 HB3 GLN A 57 -12.540 1.950 -0.338 1.00 12.13 H new ATOM 0 HG2 GLN A 57 -11.703 0.841 1.415 1.00 64.52 H new ATOM 0 HG3 GLN A 57 -11.834 2.356 2.285 1.00 64.52 H new ATOM 0 HE21 GLN A 57 -11.967 -0.432 3.243 1.00 54.31 H new ATOM 0 HE22 GLN A 57 -13.516 -0.580 4.080 1.00 54.31 H new ATOM 816 N GLU A 67 -10.006 4.096 -8.941 1.00 2.32 N ATOM 817 CA GLU A 67 -8.671 4.150 -8.439 1.00 44.13 C ATOM 818 C GLU A 67 -8.541 5.458 -7.687 1.00 32.12 C ATOM 819 O GLU A 67 -8.654 6.515 -8.280 1.00 41.25 O ATOM 820 CB GLU A 67 -7.652 4.070 -9.595 1.00 40.15 C ATOM 821 CG GLU A 67 -7.856 5.104 -10.702 1.00 3.23 C ATOM 822 CD GLU A 67 -6.835 4.985 -11.811 1.00 5.12 C ATOM 823 OE1 GLU A 67 -6.972 4.084 -12.666 1.00 45.40 O ATOM 824 OE2 GLU A 67 -5.898 5.806 -11.855 1.00 1.31 O ATOM 0 HA GLU A 67 -8.465 3.306 -7.780 1.00 44.13 H new ATOM 0 HB2 GLU A 67 -6.649 4.190 -9.185 1.00 40.15 H new ATOM 0 HB3 GLU A 67 -7.700 3.074 -10.034 1.00 40.15 H new ATOM 0 HG2 GLU A 67 -8.856 4.989 -11.121 1.00 3.23 H new ATOM 0 HG3 GLU A 67 -7.804 6.104 -10.272 1.00 3.23 H new ATOM 831 N CYS A 68 -8.350 5.385 -6.380 1.00 72.24 N ATOM 832 CA CYS A 68 -8.259 6.597 -5.558 1.00 45.14 C ATOM 833 C CYS A 68 -7.168 7.502 -6.086 1.00 61.34 C ATOM 834 O CYS A 68 -7.371 8.697 -6.299 1.00 0.40 O ATOM 835 CB CYS A 68 -7.963 6.233 -4.088 1.00 50.14 C ATOM 836 SG CYS A 68 -7.548 7.644 -2.992 1.00 70.34 S ATOM 0 H CYS A 68 -8.255 4.511 -5.862 1.00 72.24 H new ATOM 0 HA CYS A 68 -9.215 7.118 -5.607 1.00 45.14 H new ATOM 0 HB2 CYS A 68 -8.833 5.720 -3.677 1.00 50.14 H new ATOM 0 HB3 CYS A 68 -7.135 5.524 -4.067 1.00 50.14 H new ATOM 0 HG CYS A 68 -7.979 7.401 -1.790 1.00 70.34 H new ATOM 841 N THR A 69 -6.024 6.895 -6.305 1.00 63.32 N ATOM 842 CA THR A 69 -4.819 7.549 -6.754 1.00 43.21 C ATOM 843 C THR A 69 -3.781 6.478 -7.012 1.00 44.44 C ATOM 844 O THR A 69 -3.628 5.576 -6.201 1.00 3.10 O ATOM 845 CB THR A 69 -4.275 8.441 -5.638 1.00 14.44 C ATOM 846 OG1 THR A 69 -4.655 7.884 -4.379 1.00 20.43 O ATOM 847 CG2 THR A 69 -4.726 9.888 -5.755 1.00 73.35 C ATOM 0 H THR A 69 -5.904 5.891 -6.169 1.00 63.32 H new ATOM 0 HA THR A 69 -5.030 8.140 -7.645 1.00 43.21 H new ATOM 0 HB THR A 69 -3.189 8.467 -5.726 1.00 14.44 H new ATOM 0 HG1 THR A 69 -5.593 8.100 -4.195 1.00 20.43 H new ATOM 0 HG21 THR A 69 -4.306 10.468 -4.933 1.00 73.35 H new ATOM 0 HG22 THR A 69 -4.382 10.301 -6.703 1.00 73.35 H new ATOM 0 HG23 THR A 69 -5.814 9.935 -5.712 1.00 73.35 H new ATOM 855 N VAL A 70 -3.075 6.547 -8.097 1.00 44.43 N ATOM 856 CA VAL A 70 -2.021 5.578 -8.324 1.00 22.34 C ATOM 857 C VAL A 70 -0.809 6.200 -8.993 1.00 41.12 C ATOM 858 O VAL A 70 -0.935 7.088 -9.837 1.00 10.03 O ATOM 859 CB VAL A 70 -2.514 4.317 -9.079 1.00 14.03 C ATOM 860 CG1 VAL A 70 -2.838 4.621 -10.523 1.00 62.10 C ATOM 861 CG2 VAL A 70 -1.502 3.189 -8.970 1.00 2.11 C ATOM 0 H VAL A 70 -3.196 7.244 -8.832 1.00 44.43 H new ATOM 0 HA VAL A 70 -1.706 5.239 -7.337 1.00 22.34 H new ATOM 0 HB VAL A 70 -3.438 3.990 -8.602 1.00 14.03 H new ATOM 0 HG11 VAL A 70 -3.180 3.712 -11.018 1.00 62.10 H new ATOM 0 HG12 VAL A 70 -3.623 5.376 -10.569 1.00 62.10 H new ATOM 0 HG13 VAL A 70 -1.946 4.994 -11.025 1.00 62.10 H new ATOM 0 HG21 VAL A 70 -1.871 2.316 -9.508 1.00 2.11 H new ATOM 0 HG22 VAL A 70 -0.554 3.508 -9.403 1.00 2.11 H new ATOM 0 HG23 VAL A 70 -1.354 2.933 -7.921 1.00 2.11 H new ATOM 871 N ALA A 71 0.353 5.763 -8.572 1.00 42.23 N ATOM 872 CA ALA A 71 1.593 6.207 -9.139 1.00 74.24 C ATOM 873 C ALA A 71 2.525 5.039 -9.299 1.00 43.12 C ATOM 874 O ALA A 71 2.623 4.176 -8.418 1.00 4.24 O ATOM 875 CB ALA A 71 2.229 7.272 -8.262 1.00 43.24 C ATOM 0 H ALA A 71 0.460 5.083 -7.819 1.00 42.23 H new ATOM 0 HA ALA A 71 1.396 6.643 -10.118 1.00 74.24 H new ATOM 0 HB1 ALA A 71 3.169 7.597 -8.708 1.00 43.24 H new ATOM 0 HB2 ALA A 71 1.554 8.124 -8.177 1.00 43.24 H new ATOM 0 HB3 ALA A 71 2.421 6.860 -7.271 1.00 43.24 H new ATOM 881 N TRP A 72 3.196 4.998 -10.413 1.00 34.34 N ATOM 882 CA TRP A 72 4.168 3.997 -10.647 1.00 11.12 C ATOM 883 C TRP A 72 5.517 4.601 -10.336 1.00 73.13 C ATOM 884 O TRP A 72 5.743 5.791 -10.592 1.00 30.52 O ATOM 885 CB TRP A 72 4.165 3.550 -12.106 1.00 12.32 C ATOM 886 CG TRP A 72 2.811 3.253 -12.719 1.00 21.25 C ATOM 887 CD1 TRP A 72 2.340 3.729 -13.908 1.00 21.54 C ATOM 888 CD2 TRP A 72 1.765 2.435 -12.183 1.00 43.33 C ATOM 889 NE1 TRP A 72 1.081 3.242 -14.155 1.00 15.34 N ATOM 890 CE2 TRP A 72 0.703 2.451 -13.115 1.00 32.31 C ATOM 891 CE3 TRP A 72 1.624 1.694 -11.023 1.00 14.23 C ATOM 892 CZ2 TRP A 72 -0.478 1.748 -12.909 1.00 32.30 C ATOM 893 CZ3 TRP A 72 0.448 0.993 -10.820 1.00 53.02 C ATOM 894 CH2 TRP A 72 -0.585 1.025 -11.761 1.00 64.54 C ATOM 0 H TRP A 72 3.077 5.662 -11.178 1.00 34.34 H new ATOM 0 HA TRP A 72 3.951 3.129 -10.024 1.00 11.12 H new ATOM 0 HB2 TRP A 72 4.646 4.326 -12.702 1.00 12.32 H new ATOM 0 HB3 TRP A 72 4.781 2.655 -12.190 1.00 12.32 H new ATOM 0 HD1 TRP A 72 2.882 4.395 -14.563 1.00 21.54 H new ATOM 0 HE1 TRP A 72 0.520 3.441 -14.983 1.00 15.34 H new ATOM 0 HE3 TRP A 72 2.417 1.663 -10.290 1.00 14.23 H new ATOM 0 HZ2 TRP A 72 -1.280 1.774 -13.632 1.00 32.30 H new ATOM 0 HZ3 TRP A 72 0.326 0.411 -9.918 1.00 53.02 H new ATOM 0 HH2 TRP A 72 -1.488 0.463 -11.573 1.00 64.54 H new ATOM 905 N GLY A 73 6.389 3.821 -9.787 1.00 31.13 N ATOM 906 CA GLY A 73 7.700 4.283 -9.481 1.00 21.35 C ATOM 907 C GLY A 73 8.677 3.851 -10.532 1.00 45.02 C ATOM 908 O GLY A 73 8.626 2.700 -10.987 1.00 74.01 O ATOM 0 H GLY A 73 6.212 2.848 -9.539 1.00 31.13 H new ATOM 0 HA2 GLY A 73 7.698 5.370 -9.405 1.00 21.35 H new ATOM 0 HA3 GLY A 73 8.009 3.896 -8.510 1.00 21.35 H new ATOM 912 N VAL A 74 9.574 4.752 -10.924 1.00 25.05 N ATOM 913 CA VAL A 74 10.597 4.446 -11.939 1.00 63.34 C ATOM 914 C VAL A 74 11.521 3.371 -11.390 1.00 52.21 C ATOM 915 O VAL A 74 12.142 2.608 -12.123 1.00 21.00 O ATOM 916 CB VAL A 74 11.453 5.689 -12.286 1.00 31.43 C ATOM 917 CG1 VAL A 74 12.404 5.400 -13.441 1.00 24.03 C ATOM 918 CG2 VAL A 74 10.586 6.886 -12.604 1.00 41.11 C ATOM 0 H VAL A 74 9.619 5.703 -10.558 1.00 25.05 H new ATOM 0 HA VAL A 74 10.087 4.114 -12.843 1.00 63.34 H new ATOM 0 HB VAL A 74 12.048 5.927 -11.404 1.00 31.43 H new ATOM 0 HG11 VAL A 74 12.991 6.292 -13.661 1.00 24.03 H new ATOM 0 HG12 VAL A 74 13.073 4.584 -13.166 1.00 24.03 H new ATOM 0 HG13 VAL A 74 11.830 5.117 -14.323 1.00 24.03 H new ATOM 0 HG21 VAL A 74 11.219 7.741 -12.843 1.00 41.11 H new ATOM 0 HG22 VAL A 74 9.948 6.657 -13.458 1.00 41.11 H new ATOM 0 HG23 VAL A 74 9.965 7.125 -11.741 1.00 41.11 H new ATOM 928 N CYS A 75 11.556 3.305 -10.078 1.00 63.22 N ATOM 929 CA CYS A 75 12.380 2.386 -9.348 1.00 21.34 C ATOM 930 C CYS A 75 11.748 0.984 -9.336 1.00 65.15 C ATOM 931 O CYS A 75 12.148 0.115 -8.557 1.00 14.31 O ATOM 932 CB CYS A 75 12.522 2.922 -7.935 1.00 64.03 C ATOM 933 SG CYS A 75 10.927 3.310 -7.139 1.00 72.11 S ATOM 0 H CYS A 75 10.994 3.909 -9.478 1.00 63.22 H new ATOM 0 HA CYS A 75 13.359 2.296 -9.819 1.00 21.34 H new ATOM 0 HB2 CYS A 75 13.053 2.188 -7.328 1.00 64.03 H new ATOM 0 HB3 CYS A 75 13.137 3.822 -7.957 1.00 64.03 H new ATOM 0 HG CYS A 75 11.063 3.258 -5.847 1.00 72.11 H new ATOM 938 N ASN A 76 10.739 0.801 -10.193 1.00 41.24 N ATOM 939 CA ASN A 76 10.044 -0.458 -10.396 1.00 74.42 C ATOM 940 C ASN A 76 9.166 -0.784 -9.197 1.00 4.04 C ATOM 941 O ASN A 76 9.254 -1.835 -8.579 1.00 13.20 O ATOM 942 CB ASN A 76 11.024 -1.586 -10.758 1.00 21.14 C ATOM 943 CG ASN A 76 10.346 -2.872 -11.186 1.00 32.23 C ATOM 944 OD1 ASN A 76 9.975 -3.036 -12.348 1.00 74.23 O ATOM 945 ND2 ASN A 76 10.200 -3.793 -10.270 1.00 2.35 N ATOM 0 H ASN A 76 10.378 1.553 -10.779 1.00 41.24 H new ATOM 0 HA ASN A 76 9.377 -0.358 -11.253 1.00 74.42 H new ATOM 0 HB2 ASN A 76 11.675 -1.244 -11.563 1.00 21.14 H new ATOM 0 HB3 ASN A 76 11.661 -1.791 -9.898 1.00 21.14 H new ATOM 0 HD21 ASN A 76 9.766 -4.685 -10.508 1.00 2.35 H new ATOM 0 HD22 ASN A 76 10.520 -3.620 -9.317 1.00 2.35 H new ATOM 952 N HIS A 77 8.329 0.163 -8.863 1.00 64.40 N ATOM 953 CA HIS A 77 7.384 0.014 -7.775 1.00 52.22 C ATOM 954 C HIS A 77 6.034 0.569 -8.158 1.00 72.20 C ATOM 955 O HIS A 77 5.920 1.300 -9.131 1.00 51.23 O ATOM 956 CB HIS A 77 7.880 0.674 -6.491 1.00 64.10 C ATOM 957 CG HIS A 77 8.782 -0.187 -5.658 1.00 33.23 C ATOM 958 ND1 HIS A 77 9.828 0.316 -4.903 1.00 31.30 N ATOM 959 CD2 HIS A 77 8.754 -1.521 -5.417 1.00 15.01 C ATOM 960 CE1 HIS A 77 10.390 -0.693 -4.236 1.00 51.34 C ATOM 961 NE2 HIS A 77 9.756 -1.798 -4.535 1.00 51.11 N ATOM 0 H HIS A 77 8.279 1.065 -9.337 1.00 64.40 H new ATOM 0 HA HIS A 77 7.286 -1.054 -7.581 1.00 52.22 H new ATOM 0 HB2 HIS A 77 8.411 1.590 -6.750 1.00 64.10 H new ATOM 0 HB3 HIS A 77 7.018 0.964 -5.890 1.00 64.10 H new ATOM 0 HD1 HIS A 77 10.119 1.293 -4.864 1.00 31.30 H new ATOM 0 HD2 HIS A 77 8.064 -2.233 -5.845 1.00 15.01 H new ATOM 0 HE1 HIS A 77 11.229 -0.612 -3.561 1.00 51.34 H new ATOM 969 N ALA A 78 5.016 0.214 -7.404 1.00 64.45 N ATOM 970 CA ALA A 78 3.680 0.706 -7.652 1.00 43.22 C ATOM 971 C ALA A 78 2.964 0.941 -6.334 1.00 33.12 C ATOM 972 O ALA A 78 2.863 0.035 -5.513 1.00 75.23 O ATOM 973 CB ALA A 78 2.913 -0.297 -8.503 1.00 73.55 C ATOM 0 H ALA A 78 5.091 -0.419 -6.608 1.00 64.45 H new ATOM 0 HA ALA A 78 3.737 1.652 -8.191 1.00 43.22 H new ATOM 0 HB1 ALA A 78 1.906 0.077 -8.688 1.00 73.55 H new ATOM 0 HB2 ALA A 78 3.428 -0.437 -9.453 1.00 73.55 H new ATOM 0 HB3 ALA A 78 2.855 -1.250 -7.978 1.00 73.55 H new ATOM 979 N PHE A 79 2.499 2.158 -6.124 1.00 71.43 N ATOM 980 CA PHE A 79 1.774 2.513 -4.906 1.00 11.44 C ATOM 981 C PHE A 79 0.622 3.438 -5.248 1.00 24.45 C ATOM 982 O PHE A 79 0.479 3.868 -6.394 1.00 52.40 O ATOM 983 CB PHE A 79 2.689 3.215 -3.885 1.00 72.32 C ATOM 984 CG PHE A 79 3.864 2.393 -3.419 1.00 61.01 C ATOM 985 CD1 PHE A 79 3.746 1.482 -2.374 1.00 61.25 C ATOM 986 CD2 PHE A 79 5.091 2.545 -4.028 1.00 74.31 C ATOM 987 CE1 PHE A 79 4.841 0.738 -1.971 1.00 75.24 C ATOM 988 CE2 PHE A 79 6.179 1.806 -3.630 1.00 60.30 C ATOM 989 CZ PHE A 79 6.057 0.910 -2.598 1.00 60.54 C ATOM 0 H PHE A 79 2.609 2.928 -6.784 1.00 71.43 H new ATOM 0 HA PHE A 79 1.403 1.590 -4.461 1.00 11.44 H new ATOM 0 HB2 PHE A 79 3.062 4.139 -4.328 1.00 72.32 H new ATOM 0 HB3 PHE A 79 2.093 3.496 -3.017 1.00 72.32 H new ATOM 0 HD1 PHE A 79 2.796 1.355 -1.876 1.00 61.25 H new ATOM 0 HD2 PHE A 79 5.199 3.258 -4.832 1.00 74.31 H new ATOM 0 HE1 PHE A 79 4.743 0.024 -1.167 1.00 75.24 H new ATOM 0 HE2 PHE A 79 7.129 1.930 -4.129 1.00 60.30 H new ATOM 0 HZ PHE A 79 6.915 0.338 -2.276 1.00 60.54 H new ATOM 999 N HIS A 80 -0.211 3.738 -4.274 1.00 61.22 N ATOM 1000 CA HIS A 80 -1.221 4.732 -4.473 1.00 72.43 C ATOM 1001 C HIS A 80 -0.553 6.074 -4.467 1.00 55.41 C ATOM 1002 O HIS A 80 0.285 6.323 -3.619 1.00 71.34 O ATOM 1003 CB HIS A 80 -2.260 4.709 -3.352 1.00 32.45 C ATOM 1004 CG HIS A 80 -3.350 3.681 -3.462 1.00 75.22 C ATOM 1005 ND1 HIS A 80 -3.827 2.979 -2.376 1.00 32.32 N ATOM 1006 CD2 HIS A 80 -4.124 3.311 -4.505 1.00 65.44 C ATOM 1007 CE1 HIS A 80 -4.859 2.231 -2.762 1.00 2.11 C ATOM 1008 NE2 HIS A 80 -5.053 2.419 -4.040 1.00 64.41 N ATOM 0 H HIS A 80 -0.203 3.308 -3.349 1.00 61.22 H new ATOM 0 HA HIS A 80 -1.729 4.532 -5.417 1.00 72.43 H new ATOM 0 HB2 HIS A 80 -1.738 4.552 -2.408 1.00 32.45 H new ATOM 0 HB3 HIS A 80 -2.725 5.693 -3.299 1.00 32.45 H new ATOM 0 HD1 HIS A 80 -3.450 3.025 -1.429 1.00 32.32 H new ATOM 0 HD2 HIS A 80 -4.028 3.657 -5.524 1.00 65.44 H new ATOM 0 HE1 HIS A 80 -5.438 1.579 -2.125 1.00 2.11 H new ATOM 1016 N PHE A 81 -0.932 6.941 -5.388 1.00 1.11 N ATOM 1017 CA PHE A 81 -0.378 8.280 -5.434 1.00 72.31 C ATOM 1018 C PHE A 81 -0.636 9.001 -4.118 1.00 53.41 C ATOM 1019 O PHE A 81 0.238 9.673 -3.598 1.00 11.12 O ATOM 1020 CB PHE A 81 -0.883 9.070 -6.661 1.00 4.44 C ATOM 1021 CG PHE A 81 -0.436 10.503 -6.711 1.00 30.12 C ATOM 1022 CD1 PHE A 81 0.863 10.832 -7.061 1.00 41.20 C ATOM 1023 CD2 PHE A 81 -1.325 11.525 -6.417 1.00 1.45 C ATOM 1024 CE1 PHE A 81 1.270 12.150 -7.114 1.00 75.40 C ATOM 1025 CE2 PHE A 81 -0.924 12.844 -6.464 1.00 25.35 C ATOM 1026 CZ PHE A 81 0.376 13.157 -6.814 1.00 14.02 C ATOM 0 H PHE A 81 -1.621 6.741 -6.113 1.00 1.11 H new ATOM 0 HA PHE A 81 0.702 8.204 -5.559 1.00 72.31 H new ATOM 0 HB2 PHE A 81 -0.544 8.566 -7.566 1.00 4.44 H new ATOM 0 HB3 PHE A 81 -1.973 9.043 -6.671 1.00 4.44 H new ATOM 0 HD1 PHE A 81 1.567 10.047 -7.296 1.00 41.20 H new ATOM 0 HD2 PHE A 81 -2.343 11.286 -6.148 1.00 1.45 H new ATOM 0 HE1 PHE A 81 2.286 12.392 -7.390 1.00 75.40 H new ATOM 0 HE2 PHE A 81 -1.625 13.631 -6.228 1.00 25.35 H new ATOM 0 HZ PHE A 81 0.692 14.189 -6.853 1.00 14.02 H new ATOM 1036 N HIS A 82 -1.825 8.825 -3.581 1.00 31.32 N ATOM 1037 CA HIS A 82 -2.198 9.426 -2.300 1.00 22.30 C ATOM 1038 C HIS A 82 -1.291 8.923 -1.179 1.00 51.24 C ATOM 1039 O HIS A 82 -0.726 9.717 -0.427 1.00 61.45 O ATOM 1040 CB HIS A 82 -3.654 9.059 -1.994 1.00 60.34 C ATOM 1041 CG HIS A 82 -4.220 9.581 -0.720 1.00 12.31 C ATOM 1042 ND1 HIS A 82 -5.365 9.057 -0.155 1.00 21.31 N ATOM 1043 CD2 HIS A 82 -3.804 10.560 0.107 1.00 30.00 C ATOM 1044 CE1 HIS A 82 -5.624 9.711 0.975 1.00 2.43 C ATOM 1045 NE2 HIS A 82 -4.691 10.618 1.146 1.00 22.11 N ATOM 0 H HIS A 82 -2.562 8.266 -4.010 1.00 31.32 H new ATOM 0 HA HIS A 82 -2.086 10.508 -2.364 1.00 22.30 H new ATOM 0 HB2 HIS A 82 -4.275 9.417 -2.815 1.00 60.34 H new ATOM 0 HB3 HIS A 82 -3.736 7.972 -1.983 1.00 60.34 H new ATOM 0 HD1 HIS A 82 -5.921 8.294 -0.540 1.00 21.31 H new ATOM 0 HD2 HIS A 82 -2.932 11.183 -0.026 1.00 30.00 H new ATOM 0 HE1 HIS A 82 -6.458 9.527 1.637 1.00 2.43 H new ATOM 1053 N CYS A 83 -1.139 7.609 -1.090 1.00 54.45 N ATOM 1054 CA CYS A 83 -0.382 7.010 -0.029 1.00 22.11 C ATOM 1055 C CYS A 83 1.092 7.319 -0.177 1.00 0.32 C ATOM 1056 O CYS A 83 1.757 7.681 0.795 1.00 42.00 O ATOM 1057 CB CYS A 83 -0.610 5.512 -0.023 1.00 62.41 C ATOM 1058 SG CYS A 83 -2.366 5.045 0.078 1.00 71.22 S ATOM 0 H CYS A 83 -1.538 6.943 -1.751 1.00 54.45 H new ATOM 0 HA CYS A 83 -0.719 7.428 0.920 1.00 22.11 H new ATOM 0 HB2 CYS A 83 -0.180 5.083 -0.928 1.00 62.41 H new ATOM 0 HB3 CYS A 83 -0.077 5.075 0.821 1.00 62.41 H new ATOM 0 HG CYS A 83 -2.464 3.795 0.420 1.00 71.22 H new ATOM 1063 N ILE A 84 1.599 7.197 -1.400 1.00 0.21 N ATOM 1064 CA ILE A 84 3.003 7.450 -1.645 1.00 73.30 C ATOM 1065 C ILE A 84 3.336 8.921 -1.397 1.00 41.04 C ATOM 1066 O ILE A 84 4.371 9.232 -0.850 1.00 22.45 O ATOM 1067 CB ILE A 84 3.488 6.984 -3.056 1.00 2.43 C ATOM 1068 CG1 ILE A 84 5.014 6.984 -3.125 1.00 1.11 C ATOM 1069 CG2 ILE A 84 2.917 7.855 -4.154 1.00 3.00 C ATOM 1070 CD1 ILE A 84 5.673 5.948 -2.236 1.00 23.22 C ATOM 0 H ILE A 84 1.061 6.928 -2.224 1.00 0.21 H new ATOM 0 HA ILE A 84 3.555 6.838 -0.931 1.00 73.30 H new ATOM 0 HB ILE A 84 3.126 5.968 -3.210 1.00 2.43 H new ATOM 0 HG12 ILE A 84 5.320 6.810 -4.156 1.00 1.11 H new ATOM 0 HG13 ILE A 84 5.380 7.972 -2.846 1.00 1.11 H new ATOM 0 HG21 ILE A 84 3.275 7.502 -5.121 1.00 3.00 H new ATOM 0 HG22 ILE A 84 1.828 7.804 -4.129 1.00 3.00 H new ATOM 0 HG23 ILE A 84 3.236 8.886 -4.003 1.00 3.00 H new ATOM 0 HD11 ILE A 84 6.756 6.013 -2.343 1.00 23.22 H new ATOM 0 HD12 ILE A 84 5.399 6.133 -1.197 1.00 23.22 H new ATOM 0 HD13 ILE A 84 5.339 4.952 -2.528 1.00 23.22 H new ATOM 1082 N SER A 85 2.426 9.820 -1.772 1.00 54.31 N ATOM 1083 CA SER A 85 2.636 11.247 -1.525 1.00 21.43 C ATOM 1084 C SER A 85 2.749 11.529 -0.031 1.00 64.33 C ATOM 1085 O SER A 85 3.610 12.277 0.394 1.00 75.03 O ATOM 1086 CB SER A 85 1.523 12.098 -2.142 1.00 54.22 C ATOM 1087 OG SER A 85 1.498 11.973 -3.553 1.00 61.43 O ATOM 0 H SER A 85 1.549 9.591 -2.241 1.00 54.31 H new ATOM 0 HA SER A 85 3.574 11.523 -2.006 1.00 21.43 H new ATOM 0 HB2 SER A 85 0.560 11.794 -1.731 1.00 54.22 H new ATOM 0 HB3 SER A 85 1.669 13.143 -1.870 1.00 54.22 H new ATOM 0 HG SER A 85 0.995 11.169 -3.801 1.00 61.43 H new ATOM 1093 N ARG A 86 1.882 10.893 0.760 1.00 31.45 N ATOM 1094 CA ARG A 86 1.935 11.024 2.219 1.00 75.14 C ATOM 1095 C ARG A 86 3.251 10.458 2.746 1.00 10.43 C ATOM 1096 O ARG A 86 3.926 11.051 3.621 1.00 20.11 O ATOM 1097 CB ARG A 86 0.776 10.257 2.853 1.00 43.33 C ATOM 1098 CG ARG A 86 -0.597 10.863 2.620 1.00 40.04 C ATOM 1099 CD ARG A 86 -0.697 12.231 3.258 1.00 53.14 C ATOM 1100 NE ARG A 86 -0.299 12.182 4.661 1.00 1.04 N ATOM 1101 CZ ARG A 86 0.038 13.229 5.398 1.00 54.40 C ATOM 1102 NH1 ARG A 86 -0.132 14.461 4.936 1.00 42.43 N ATOM 1103 NH2 ARG A 86 0.519 13.026 6.614 1.00 64.41 N ATOM 0 H ARG A 86 1.138 10.285 0.418 1.00 31.45 H new ATOM 0 HA ARG A 86 1.861 12.080 2.477 1.00 75.14 H new ATOM 0 HB2 ARG A 86 0.778 9.239 2.464 1.00 43.33 H new ATOM 0 HB3 ARG A 86 0.949 10.189 3.927 1.00 43.33 H new ATOM 0 HG2 ARG A 86 -0.788 10.941 1.550 1.00 40.04 H new ATOM 0 HG3 ARG A 86 -1.363 10.207 3.033 1.00 40.04 H new ATOM 0 HD2 ARG A 86 -0.062 12.935 2.720 1.00 53.14 H new ATOM 0 HD3 ARG A 86 -1.720 12.600 3.179 1.00 53.14 H new ATOM 0 HE ARG A 86 -0.279 11.267 5.111 1.00 1.04 H new ATOM 0 HH11 ARG A 86 -0.525 14.607 4.006 1.00 42.43 H new ATOM 0 HH12 ARG A 86 0.130 15.262 5.511 1.00 42.43 H new ATOM 0 HH21 ARG A 86 0.625 12.075 6.969 1.00 64.41 H new ATOM 0 HH22 ARG A 86 0.784 13.820 7.197 1.00 64.41 H new ATOM 1117 N TRP A 87 3.630 9.335 2.183 1.00 2.02 N ATOM 1118 CA TRP A 87 4.856 8.671 2.526 1.00 45.01 C ATOM 1119 C TRP A 87 6.031 9.584 2.234 1.00 20.34 C ATOM 1120 O TRP A 87 6.894 9.786 3.069 1.00 43.54 O ATOM 1121 CB TRP A 87 4.964 7.385 1.707 1.00 12.12 C ATOM 1122 CG TRP A 87 6.263 6.706 1.837 1.00 13.05 C ATOM 1123 CD1 TRP A 87 7.263 6.682 0.910 1.00 45.30 C ATOM 1124 CD2 TRP A 87 6.719 5.954 2.958 1.00 31.41 C ATOM 1125 NE1 TRP A 87 8.310 5.969 1.398 1.00 14.22 N ATOM 1126 CE2 TRP A 87 8.006 5.510 2.656 1.00 52.22 C ATOM 1127 CE3 TRP A 87 6.158 5.623 4.190 1.00 14.34 C ATOM 1128 CZ2 TRP A 87 8.757 4.744 3.548 1.00 11.02 C ATOM 1129 CZ3 TRP A 87 6.896 4.863 5.077 1.00 62.33 C ATOM 1130 CH2 TRP A 87 8.184 4.431 4.753 1.00 40.13 C ATOM 0 H TRP A 87 3.086 8.855 1.466 1.00 2.02 H new ATOM 0 HA TRP A 87 4.865 8.426 3.588 1.00 45.01 H new ATOM 0 HB2 TRP A 87 4.174 6.701 2.017 1.00 12.12 H new ATOM 0 HB3 TRP A 87 4.790 7.618 0.657 1.00 12.12 H new ATOM 0 HD1 TRP A 87 7.228 7.156 -0.060 1.00 45.30 H new ATOM 0 HE1 TRP A 87 9.187 5.800 0.906 1.00 14.22 H new ATOM 0 HE3 TRP A 87 5.163 5.955 4.447 1.00 14.34 H new ATOM 0 HZ2 TRP A 87 9.753 4.410 3.298 1.00 11.02 H new ATOM 0 HZ3 TRP A 87 6.471 4.599 6.034 1.00 62.33 H new ATOM 0 HH2 TRP A 87 8.739 3.839 5.466 1.00 40.13 H new ATOM 1141 N LEU A 88 6.010 10.161 1.063 1.00 2.31 N ATOM 1142 CA LEU A 88 7.054 11.041 0.569 1.00 34.20 C ATOM 1143 C LEU A 88 7.118 12.357 1.320 1.00 2.55 C ATOM 1144 O LEU A 88 8.147 13.029 1.313 1.00 1.05 O ATOM 1145 CB LEU A 88 6.882 11.243 -0.915 1.00 35.35 C ATOM 1146 CG LEU A 88 7.087 9.982 -1.740 1.00 2.35 C ATOM 1147 CD1 LEU A 88 6.641 10.214 -3.153 1.00 31.41 C ATOM 1148 CD2 LEU A 88 8.548 9.529 -1.700 1.00 34.10 C ATOM 0 H LEU A 88 5.246 10.033 0.400 1.00 2.31 H new ATOM 0 HA LEU A 88 8.015 10.560 0.750 1.00 34.20 H new ATOM 0 HB2 LEU A 88 5.881 11.630 -1.105 1.00 35.35 H new ATOM 0 HB3 LEU A 88 7.587 12.003 -1.252 1.00 35.35 H new ATOM 0 HG LEU A 88 6.482 9.185 -1.307 1.00 2.35 H new ATOM 0 HD11 LEU A 88 6.792 9.305 -3.736 1.00 31.41 H new ATOM 0 HD12 LEU A 88 5.584 10.480 -3.162 1.00 31.41 H new ATOM 0 HD13 LEU A 88 7.223 11.026 -3.590 1.00 31.41 H new ATOM 0 HD21 LEU A 88 8.665 8.625 -2.298 1.00 34.10 H new ATOM 0 HD22 LEU A 88 9.184 10.317 -2.104 1.00 34.10 H new ATOM 0 HD23 LEU A 88 8.837 9.322 -0.670 1.00 34.10 H new ATOM 1160 N LYS A 89 6.021 12.731 1.960 1.00 62.52 N ATOM 1161 CA LYS A 89 6.020 13.903 2.813 1.00 1.34 C ATOM 1162 C LYS A 89 7.000 13.648 3.942 1.00 64.34 C ATOM 1163 O LYS A 89 7.746 14.544 4.365 1.00 31.10 O ATOM 1164 CB LYS A 89 4.635 14.141 3.434 1.00 75.03 C ATOM 1165 CG LYS A 89 3.503 14.396 2.451 1.00 11.42 C ATOM 1166 CD LYS A 89 3.682 15.662 1.627 1.00 4.42 C ATOM 1167 CE LYS A 89 2.504 15.834 0.670 1.00 65.13 C ATOM 1168 NZ LYS A 89 2.594 17.073 -0.141 1.00 63.41 N ATOM 0 H LYS A 89 5.127 12.242 1.904 1.00 62.52 H new ATOM 0 HA LYS A 89 6.290 14.776 2.218 1.00 1.34 H new ATOM 0 HB2 LYS A 89 4.376 13.273 4.040 1.00 75.03 H new ATOM 0 HB3 LYS A 89 4.703 14.993 4.110 1.00 75.03 H new ATOM 0 HG2 LYS A 89 3.420 13.543 1.777 1.00 11.42 H new ATOM 0 HG3 LYS A 89 2.564 14.461 3.001 1.00 11.42 H new ATOM 0 HD2 LYS A 89 3.755 16.527 2.286 1.00 4.42 H new ATOM 0 HD3 LYS A 89 4.614 15.610 1.064 1.00 4.42 H new ATOM 0 HE2 LYS A 89 2.455 14.973 0.004 1.00 65.13 H new ATOM 0 HE3 LYS A 89 1.577 15.847 1.242 1.00 65.13 H new ATOM 0 HZ1 LYS A 89 1.769 17.136 -0.771 1.00 63.41 H new ATOM 0 HZ2 LYS A 89 2.613 17.900 0.489 1.00 63.41 H new ATOM 0 HZ3 LYS A 89 3.464 17.053 -0.711 1.00 63.41 H new ATOM 1182 N THR A 90 7.000 12.406 4.423 1.00 22.15 N ATOM 1183 CA THR A 90 7.845 12.023 5.542 1.00 50.13 C ATOM 1184 C THR A 90 9.152 11.298 5.115 1.00 51.40 C ATOM 1185 O THR A 90 10.103 11.227 5.892 1.00 63.14 O ATOM 1186 CB THR A 90 7.055 11.112 6.504 1.00 74.30 C ATOM 1187 OG1 THR A 90 6.626 9.926 5.806 1.00 55.13 O ATOM 1188 CG2 THR A 90 5.823 11.841 7.018 1.00 43.42 C ATOM 0 H THR A 90 6.423 11.651 4.052 1.00 22.15 H new ATOM 0 HA THR A 90 8.140 12.950 6.034 1.00 50.13 H new ATOM 0 HB THR A 90 7.701 10.844 7.340 1.00 74.30 H new ATOM 0 HG1 THR A 90 6.902 9.981 4.867 1.00 55.13 H new ATOM 0 HG21 THR A 90 5.272 11.190 7.696 1.00 43.42 H new ATOM 0 HG22 THR A 90 6.129 12.743 7.549 1.00 43.42 H new ATOM 0 HG23 THR A 90 5.185 12.114 6.178 1.00 43.42 H new ATOM 1196 N ARG A 91 9.199 10.771 3.892 1.00 21.43 N ATOM 1197 CA ARG A 91 10.307 9.920 3.448 1.00 21.21 C ATOM 1198 C ARG A 91 10.680 10.242 2.017 1.00 1.34 C ATOM 1199 O ARG A 91 9.845 10.657 1.236 1.00 45.31 O ATOM 1200 CB ARG A 91 9.899 8.443 3.506 1.00 21.34 C ATOM 1201 CG ARG A 91 9.552 7.908 4.886 1.00 65.04 C ATOM 1202 CD ARG A 91 10.771 7.824 5.786 1.00 61.20 C ATOM 1203 NE ARG A 91 10.440 7.234 7.083 1.00 50.23 N ATOM 1204 CZ ARG A 91 11.319 6.886 8.025 1.00 41.12 C ATOM 1205 NH1 ARG A 91 12.622 7.075 7.840 1.00 13.11 N ATOM 1206 NH2 ARG A 91 10.886 6.354 9.158 1.00 52.04 N ATOM 0 H ARG A 91 8.478 10.919 3.185 1.00 21.43 H new ATOM 0 HA ARG A 91 11.154 10.106 4.109 1.00 21.21 H new ATOM 0 HB2 ARG A 91 9.038 8.297 2.853 1.00 21.34 H new ATOM 0 HB3 ARG A 91 10.713 7.844 3.099 1.00 21.34 H new ATOM 0 HG2 ARG A 91 8.804 8.553 5.347 1.00 65.04 H new ATOM 0 HG3 ARG A 91 9.104 6.919 4.789 1.00 65.04 H new ATOM 0 HD2 ARG A 91 11.543 7.227 5.300 1.00 61.20 H new ATOM 0 HD3 ARG A 91 11.185 8.821 5.934 1.00 61.20 H new ATOM 0 HE ARG A 91 9.453 7.075 7.285 1.00 50.23 H new ATOM 0 HH11 ARG A 91 12.959 7.490 6.971 1.00 13.11 H new ATOM 0 HH12 ARG A 91 13.285 6.805 8.567 1.00 13.11 H new ATOM 0 HH21 ARG A 91 9.887 6.213 9.306 1.00 52.04 H new ATOM 0 HH22 ARG A 91 11.552 6.086 9.883 1.00 52.04 H new ATOM 1220 N GLN A 92 11.928 10.058 1.678 1.00 44.42 N ATOM 1221 CA GLN A 92 12.375 10.267 0.310 1.00 55.54 C ATOM 1222 C GLN A 92 12.663 8.936 -0.385 1.00 43.51 C ATOM 1223 O GLN A 92 13.021 8.900 -1.569 1.00 32.21 O ATOM 1224 CB GLN A 92 13.614 11.160 0.267 1.00 43.42 C ATOM 1225 CG GLN A 92 13.335 12.660 0.354 1.00 61.33 C ATOM 1226 CD GLN A 92 12.836 13.119 1.713 1.00 13.41 C ATOM 1227 OE1 GLN A 92 13.621 13.420 2.610 1.00 44.53 O ATOM 1228 NE2 GLN A 92 11.530 13.202 1.859 1.00 73.15 N ATOM 0 H GLN A 92 12.660 9.764 2.324 1.00 44.42 H new ATOM 0 HA GLN A 92 11.568 10.768 -0.224 1.00 55.54 H new ATOM 0 HB2 GLN A 92 14.273 10.880 1.089 1.00 43.42 H new ATOM 0 HB3 GLN A 92 14.155 10.960 -0.658 1.00 43.42 H new ATOM 0 HG2 GLN A 92 14.248 13.203 0.111 1.00 61.33 H new ATOM 0 HG3 GLN A 92 12.596 12.926 -0.402 1.00 61.33 H new ATOM 0 HE21 GLN A 92 10.913 12.942 1.089 1.00 73.15 H new ATOM 0 HE22 GLN A 92 11.135 13.526 2.742 1.00 73.15 H new ATOM 1237 N VAL A 93 12.474 7.857 0.340 1.00 53.44 N ATOM 1238 CA VAL A 93 12.836 6.534 -0.138 1.00 23.32 C ATOM 1239 C VAL A 93 11.679 5.554 -0.048 1.00 3.11 C ATOM 1240 O VAL A 93 10.787 5.722 0.758 1.00 62.13 O ATOM 1241 CB VAL A 93 14.028 5.964 0.664 1.00 10.22 C ATOM 1242 CG1 VAL A 93 15.295 6.721 0.334 1.00 35.13 C ATOM 1243 CG2 VAL A 93 13.745 6.067 2.155 1.00 11.44 C ATOM 0 H VAL A 93 12.067 7.867 1.275 1.00 53.44 H new ATOM 0 HA VAL A 93 13.113 6.653 -1.186 1.00 23.32 H new ATOM 0 HB VAL A 93 14.162 4.917 0.392 1.00 10.22 H new ATOM 0 HG11 VAL A 93 16.125 6.308 0.907 1.00 35.13 H new ATOM 0 HG12 VAL A 93 15.507 6.628 -0.731 1.00 35.13 H new ATOM 0 HG13 VAL A 93 15.167 7.773 0.588 1.00 35.13 H new ATOM 0 HG21 VAL A 93 14.589 5.664 2.714 1.00 11.44 H new ATOM 0 HG22 VAL A 93 13.597 7.112 2.426 1.00 11.44 H new ATOM 0 HG23 VAL A 93 12.846 5.499 2.395 1.00 11.44 H new ATOM 1253 N CYS A 94 11.727 4.536 -0.893 1.00 70.41 N ATOM 1254 CA CYS A 94 10.770 3.456 -0.920 1.00 31.45 C ATOM 1255 C CYS A 94 10.749 2.728 0.412 1.00 41.25 C ATOM 1256 O CYS A 94 11.796 2.398 0.947 1.00 50.20 O ATOM 1257 CB CYS A 94 11.179 2.449 -1.989 1.00 54.44 C ATOM 1258 SG CYS A 94 11.408 3.147 -3.650 1.00 71.52 S ATOM 0 H CYS A 94 12.458 4.442 -1.598 1.00 70.41 H new ATOM 0 HA CYS A 94 9.786 3.876 -1.129 1.00 31.45 H new ATOM 0 HB2 CYS A 94 12.109 1.971 -1.680 1.00 54.44 H new ATOM 0 HB3 CYS A 94 10.421 1.668 -2.041 1.00 54.44 H new ATOM 0 HG CYS A 94 12.417 3.967 -3.641 1.00 71.52 H new ATOM 1263 N PRO A 95 9.573 2.444 0.948 1.00 34.00 N ATOM 1264 CA PRO A 95 9.454 1.696 2.203 1.00 50.51 C ATOM 1265 C PRO A 95 9.960 0.272 2.036 1.00 1.03 C ATOM 1266 O PRO A 95 10.536 -0.321 2.943 1.00 22.23 O ATOM 1267 CB PRO A 95 7.941 1.698 2.477 1.00 30.25 C ATOM 1268 CG PRO A 95 7.304 1.962 1.150 1.00 70.43 C ATOM 1269 CD PRO A 95 8.271 2.812 0.383 1.00 44.42 C ATOM 0 HA PRO A 95 10.039 2.133 3.012 1.00 50.51 H new ATOM 0 HB2 PRO A 95 7.614 0.743 2.888 1.00 30.25 H new ATOM 0 HB3 PRO A 95 7.673 2.466 3.203 1.00 30.25 H new ATOM 0 HG2 PRO A 95 7.102 1.030 0.623 1.00 70.43 H new ATOM 0 HG3 PRO A 95 6.349 2.472 1.272 1.00 70.43 H new ATOM 0 HD2 PRO A 95 8.225 2.607 -0.687 1.00 44.42 H new ATOM 0 HD3 PRO A 95 8.063 3.874 0.513 1.00 44.42 H new ATOM 1277 N LEU A 96 9.754 -0.246 0.845 1.00 12.12 N ATOM 1278 CA LEU A 96 10.055 -1.618 0.534 1.00 74.25 C ATOM 1279 C LEU A 96 11.541 -1.825 0.411 1.00 70.10 C ATOM 1280 O LEU A 96 12.087 -2.823 0.874 1.00 55.44 O ATOM 1281 CB LEU A 96 9.360 -2.049 -0.764 1.00 3.23 C ATOM 1282 CG LEU A 96 7.851 -1.821 -0.825 1.00 55.23 C ATOM 1283 CD1 LEU A 96 7.274 -2.331 -2.134 1.00 33.53 C ATOM 1284 CD2 LEU A 96 7.152 -2.447 0.362 1.00 13.45 C ATOM 0 H LEU A 96 9.369 0.281 0.061 1.00 12.12 H new ATOM 0 HA LEU A 96 9.681 -2.234 1.352 1.00 74.25 H new ATOM 0 HB2 LEU A 96 9.822 -1.515 -1.594 1.00 3.23 H new ATOM 0 HB3 LEU A 96 9.553 -3.110 -0.921 1.00 3.23 H new ATOM 0 HG LEU A 96 7.676 -0.746 -0.780 1.00 55.23 H new ATOM 0 HD11 LEU A 96 6.198 -2.156 -2.150 1.00 33.53 H new ATOM 0 HD12 LEU A 96 7.740 -1.804 -2.967 1.00 33.53 H new ATOM 0 HD13 LEU A 96 7.469 -3.399 -2.226 1.00 33.53 H new ATOM 0 HD21 LEU A 96 6.079 -2.267 0.289 1.00 13.45 H new ATOM 0 HD22 LEU A 96 7.340 -3.521 0.370 1.00 13.45 H new ATOM 0 HD23 LEU A 96 7.532 -2.005 1.283 1.00 13.45 H new ATOM 1296 N ASP A 97 12.198 -0.861 -0.209 1.00 62.04 N ATOM 1297 CA ASP A 97 13.577 -1.062 -0.629 1.00 74.45 C ATOM 1298 C ASP A 97 14.564 -0.103 -0.029 1.00 33.25 C ATOM 1299 O ASP A 97 15.766 -0.386 -0.029 1.00 42.30 O ATOM 1300 CB ASP A 97 13.678 -1.009 -2.142 1.00 45.14 C ATOM 1301 CG ASP A 97 13.279 -2.310 -2.793 1.00 72.25 C ATOM 1302 OD1 ASP A 97 12.117 -2.724 -2.652 1.00 21.14 O ATOM 1303 OD2 ASP A 97 14.139 -2.943 -3.432 1.00 70.22 O ATOM 0 H ASP A 97 11.809 0.055 -0.431 1.00 62.04 H new ATOM 0 HA ASP A 97 13.849 -2.049 -0.254 1.00 74.45 H new ATOM 0 HB2 ASP A 97 13.041 -0.208 -2.518 1.00 45.14 H new ATOM 0 HB3 ASP A 97 14.701 -0.763 -2.426 1.00 45.14 H new ATOM 1308 N ASN A 98 14.074 1.021 0.480 1.00 35.04 N ATOM 1309 CA ASN A 98 14.947 2.119 0.970 1.00 30.41 C ATOM 1310 C ASN A 98 15.777 2.640 -0.209 1.00 11.25 C ATOM 1311 O ASN A 98 16.938 3.045 -0.091 1.00 72.21 O ATOM 1312 CB ASN A 98 15.851 1.635 2.117 1.00 11.31 C ATOM 1313 CG ASN A 98 16.473 2.778 2.913 1.00 50.22 C ATOM 1314 OD1 ASN A 98 15.869 3.831 3.073 1.00 4.53 O ATOM 1315 ND2 ASN A 98 17.673 2.573 3.420 1.00 24.22 N ATOM 0 H ASN A 98 13.076 1.211 0.571 1.00 35.04 H new ATOM 0 HA ASN A 98 14.334 2.927 1.370 1.00 30.41 H new ATOM 0 HB2 ASN A 98 15.268 1.007 2.790 1.00 11.31 H new ATOM 0 HB3 ASN A 98 16.645 1.012 1.707 1.00 11.31 H new ATOM 0 HD21 ASN A 98 18.128 3.305 3.966 1.00 24.22 H new ATOM 0 HD22 ASN A 98 18.146 1.683 3.266 1.00 24.22 H new ATOM 1322 N ARG A 99 15.112 2.622 -1.341 1.00 42.13 N ATOM 1323 CA ARG A 99 15.568 3.061 -2.623 1.00 44.02 C ATOM 1324 C ARG A 99 14.985 4.434 -2.778 1.00 52.14 C ATOM 1325 O ARG A 99 13.958 4.697 -2.201 1.00 11.41 O ATOM 1326 CB ARG A 99 14.866 2.138 -3.589 1.00 74.13 C ATOM 1327 CG ARG A 99 15.061 2.340 -5.057 1.00 21.34 C ATOM 1328 CD ARG A 99 16.397 1.833 -5.578 1.00 61.45 C ATOM 1329 NE ARG A 99 16.268 1.399 -6.985 1.00 34.35 N ATOM 1330 CZ ARG A 99 16.584 2.114 -8.070 1.00 2.50 C ATOM 1331 NH1 ARG A 99 17.089 3.333 -7.953 1.00 44.24 N ATOM 1332 NH2 ARG A 99 16.372 1.604 -9.279 1.00 34.52 N ATOM 0 H ARG A 99 14.156 2.268 -1.383 1.00 42.13 H new ATOM 0 HA ARG A 99 16.649 3.064 -2.764 1.00 44.02 H new ATOM 0 HB2 ARG A 99 15.174 1.119 -3.353 1.00 74.13 H new ATOM 0 HB3 ARG A 99 13.797 2.202 -3.387 1.00 74.13 H new ATOM 0 HG2 ARG A 99 14.258 1.834 -5.593 1.00 21.34 H new ATOM 0 HG3 ARG A 99 14.974 3.403 -5.282 1.00 21.34 H new ATOM 0 HD2 ARG A 99 17.147 2.620 -5.500 1.00 61.45 H new ATOM 0 HD3 ARG A 99 16.742 1.001 -4.964 1.00 61.45 H new ATOM 0 HE ARG A 99 15.901 0.461 -7.144 1.00 34.35 H new ATOM 0 HH11 ARG A 99 17.241 3.736 -7.028 1.00 44.24 H new ATOM 0 HH12 ARG A 99 17.326 3.869 -8.788 1.00 44.24 H new ATOM 0 HH21 ARG A 99 15.970 0.672 -9.376 1.00 34.52 H new ATOM 0 HH22 ARG A 99 16.611 2.145 -10.110 1.00 34.52 H new ATOM 1346 N GLU A 100 15.582 5.294 -3.518 1.00 51.15 N ATOM 1347 CA GLU A 100 15.004 6.616 -3.612 1.00 32.21 C ATOM 1348 C GLU A 100 13.806 6.559 -4.538 1.00 24.33 C ATOM 1349 O GLU A 100 13.911 6.076 -5.670 1.00 52.10 O ATOM 1350 CB GLU A 100 16.010 7.666 -4.084 1.00 23.43 C ATOM 1351 CG GLU A 100 15.455 9.082 -4.027 1.00 70.34 C ATOM 1352 CD GLU A 100 16.429 10.125 -4.484 1.00 0.12 C ATOM 1353 OE1 GLU A 100 16.516 10.368 -5.694 1.00 53.42 O ATOM 1354 OE2 GLU A 100 17.121 10.719 -3.631 1.00 73.04 O ATOM 0 H GLU A 100 16.435 5.135 -4.053 1.00 51.15 H new ATOM 0 HA GLU A 100 14.692 6.925 -2.614 1.00 32.21 H new ATOM 0 HB2 GLU A 100 16.906 7.607 -3.467 1.00 23.43 H new ATOM 0 HB3 GLU A 100 16.312 7.440 -5.107 1.00 23.43 H new ATOM 0 HG2 GLU A 100 14.559 9.138 -4.645 1.00 70.34 H new ATOM 0 HG3 GLU A 100 15.151 9.304 -3.004 1.00 70.34 H new ATOM 1361 N TRP A 101 12.671 7.029 -4.059 1.00 21.35 N ATOM 1362 CA TRP A 101 11.468 6.945 -4.834 1.00 64.20 C ATOM 1363 C TRP A 101 11.459 7.993 -5.948 1.00 25.11 C ATOM 1364 O TRP A 101 11.818 9.153 -5.726 1.00 43.01 O ATOM 1365 CB TRP A 101 10.217 7.085 -3.938 1.00 42.20 C ATOM 1366 CG TRP A 101 8.977 7.318 -4.738 1.00 31.05 C ATOM 1367 CD1 TRP A 101 8.470 8.517 -5.118 1.00 70.51 C ATOM 1368 CD2 TRP A 101 8.113 6.332 -5.272 1.00 41.32 C ATOM 1369 NE1 TRP A 101 7.344 8.337 -5.875 1.00 62.51 N ATOM 1370 CE2 TRP A 101 7.102 7.005 -5.988 1.00 72.10 C ATOM 1371 CE3 TRP A 101 8.102 4.949 -5.230 1.00 62.32 C ATOM 1372 CZ2 TRP A 101 6.087 6.337 -6.639 1.00 44.12 C ATOM 1373 CZ3 TRP A 101 7.088 4.281 -5.882 1.00 51.24 C ATOM 1374 CH2 TRP A 101 6.097 4.979 -6.587 1.00 2.41 C ATOM 0 H TRP A 101 12.565 7.468 -3.144 1.00 21.35 H new ATOM 0 HA TRP A 101 11.440 5.959 -5.298 1.00 64.20 H new ATOM 0 HB2 TRP A 101 10.097 6.182 -3.339 1.00 42.20 H new ATOM 0 HB3 TRP A 101 10.360 7.912 -3.243 1.00 42.20 H new ATOM 0 HD1 TRP A 101 8.894 9.476 -4.860 1.00 70.51 H new ATOM 0 HE1 TRP A 101 6.780 9.080 -6.286 1.00 62.51 H new ATOM 0 HE3 TRP A 101 8.870 4.406 -4.699 1.00 62.32 H new ATOM 0 HZ2 TRP A 101 5.314 6.872 -7.170 1.00 44.12 H new ATOM 0 HZ3 TRP A 101 7.056 3.202 -5.849 1.00 51.24 H new ATOM 0 HH2 TRP A 101 5.325 4.425 -7.100 1.00 2.41 H new ATOM 1385 N GLU A 102 11.055 7.566 -7.139 1.00 1.21 N ATOM 1386 CA GLU A 102 10.892 8.447 -8.281 1.00 54.12 C ATOM 1387 C GLU A 102 9.545 8.178 -8.941 1.00 24.24 C ATOM 1388 O GLU A 102 9.105 7.027 -9.010 1.00 1.34 O ATOM 1389 CB GLU A 102 12.012 8.230 -9.304 1.00 21.41 C ATOM 1390 CG GLU A 102 13.391 8.633 -8.820 1.00 2.43 C ATOM 1391 CD GLU A 102 14.450 8.427 -9.871 1.00 21.22 C ATOM 1392 OE1 GLU A 102 14.683 9.354 -10.685 1.00 14.55 O ATOM 1393 OE2 GLU A 102 15.074 7.344 -9.889 1.00 23.34 O ATOM 0 H GLU A 102 10.831 6.591 -7.337 1.00 1.21 H new ATOM 0 HA GLU A 102 10.937 9.478 -7.931 1.00 54.12 H new ATOM 0 HB2 GLU A 102 12.032 7.177 -9.584 1.00 21.41 H new ATOM 0 HB3 GLU A 102 11.778 8.795 -10.206 1.00 21.41 H new ATOM 0 HG2 GLU A 102 13.377 9.682 -8.523 1.00 2.43 H new ATOM 0 HG3 GLU A 102 13.646 8.053 -7.933 1.00 2.43 H new ATOM 1400 N PHE A 103 8.914 9.219 -9.452 1.00 51.42 N ATOM 1401 CA PHE A 103 7.606 9.077 -10.081 1.00 64.52 C ATOM 1402 C PHE A 103 7.760 8.757 -11.550 1.00 34.51 C ATOM 1403 O PHE A 103 8.362 9.522 -12.303 1.00 4.30 O ATOM 1404 CB PHE A 103 6.795 10.375 -9.971 1.00 2.43 C ATOM 1405 CG PHE A 103 6.320 10.728 -8.600 1.00 54.45 C ATOM 1406 CD1 PHE A 103 5.172 10.159 -8.093 1.00 63.52 C ATOM 1407 CD2 PHE A 103 7.010 11.639 -7.833 1.00 34.34 C ATOM 1408 CE1 PHE A 103 4.717 10.491 -6.835 1.00 54.42 C ATOM 1409 CE2 PHE A 103 6.563 11.982 -6.573 1.00 32.54 C ATOM 1410 CZ PHE A 103 5.413 11.405 -6.074 1.00 75.34 C ATOM 0 H PHE A 103 9.281 10.171 -9.446 1.00 51.42 H new ATOM 0 HA PHE A 103 7.087 8.270 -9.564 1.00 64.52 H new ATOM 0 HB2 PHE A 103 7.406 11.196 -10.347 1.00 2.43 H new ATOM 0 HB3 PHE A 103 5.928 10.297 -10.627 1.00 2.43 H new ATOM 0 HD1 PHE A 103 4.622 9.445 -8.688 1.00 63.52 H new ATOM 0 HD2 PHE A 103 7.911 12.090 -8.221 1.00 34.34 H new ATOM 0 HE1 PHE A 103 3.818 10.036 -6.447 1.00 54.42 H new ATOM 0 HE2 PHE A 103 7.111 12.699 -5.980 1.00 32.54 H new ATOM 0 HZ PHE A 103 5.059 11.669 -5.089 1.00 75.34 H new ATOM 1420 N GLN A 104 7.237 7.629 -11.949 1.00 33.25 N ATOM 1421 CA GLN A 104 7.221 7.256 -13.343 1.00 40.22 C ATOM 1422 C GLN A 104 6.022 7.919 -13.997 1.00 43.44 C ATOM 1423 O GLN A 104 6.155 8.832 -14.815 1.00 22.10 O ATOM 1424 CB GLN A 104 7.126 5.735 -13.465 1.00 72.32 C ATOM 1425 CG GLN A 104 7.150 5.197 -14.884 1.00 33.24 C ATOM 1426 CD GLN A 104 8.457 5.460 -15.592 1.00 32.32 C ATOM 1427 OE1 GLN A 104 9.421 4.723 -15.425 1.00 61.13 O ATOM 1428 NE2 GLN A 104 8.495 6.491 -16.403 1.00 13.42 N ATOM 0 H GLN A 104 6.812 6.945 -11.324 1.00 33.25 H new ATOM 0 HA GLN A 104 8.136 7.582 -13.838 1.00 40.22 H new ATOM 0 HB2 GLN A 104 7.952 5.290 -12.911 1.00 72.32 H new ATOM 0 HB3 GLN A 104 6.205 5.405 -12.984 1.00 72.32 H new ATOM 0 HG2 GLN A 104 6.964 4.123 -14.863 1.00 33.24 H new ATOM 0 HG3 GLN A 104 6.338 5.650 -15.452 1.00 33.24 H new ATOM 0 HE21 GLN A 104 7.671 7.082 -16.516 1.00 13.42 H new ATOM 0 HE22 GLN A 104 9.348 6.701 -16.921 1.00 13.42 H new