USER MOD reduce.3.24.130724 H: found=0, std=0, add=433, rem=0, adj=16 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 175:sc= -0.313! USER MOD Set 1.2: A 77 HIS :FLIP no HE2:sc= -2.81! F(o=-4.8,f=-3.2!) USER MOD Set 1.3: A 94 CYS SG : rot 167:sc= -0.0496 USER MOD Set 2.1: A 42 CYS SG : rot 40:sc= 1.09 USER MOD Set 2.2: A 45 CYS SG : rot -65:sc= -0.726! USER MOD Set 2.3: A 47 ASN : amide:sc= 0.138 K(o=1.5,f=0.4) USER MOD Set 2.4: A 53 CYS SG : rot 107:sc= 1.36 USER MOD Set 2.5: A 56 CYS SG : rot -100:sc= -2.13! USER MOD Set 2.6: A 68 CYS SG : rot 143:sc= 2.42 USER MOD Set 2.7: A 69 THR OG1 : rot 179:sc= -0.382 USER MOD Set 2.8: A 80 HIS : no HE2:sc= -0.527 K(o=1.5,f=-1.9) USER MOD Set 2.9: A 82 HIS : no HE2:sc= -0.147 K(o=1.5,f=0.28) USER MOD Set 2.10: A 83 CYS SG : rot -167:sc= 0.435 USER MOD Single : A 41 ASN : amide:sc= 0 K(o=0,f=-2.4!) USER MOD Single : A 48 HIS :FLIP no HD1:sc= -0.689 F(o=-2.5!,f=-0.69) USER MOD Single : A 50 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 57 GLN : amide:sc= 1.1 K(o=1.1,f=-1.1) USER MOD Single : A 76 ASN : amide:sc= -0.12 K(o=-0.12,f=-1.1) USER MOD Single : A 85 SER OG : rot 180:sc= 0 USER MOD Single : A 89 LYS NZ :NH3+ 170:sc= -0.0171 (180deg=-0.131) USER MOD Single : A 90 THR OG1 : rot -20:sc= 0.222 USER MOD Single : A 92 GLN : amide:sc= -0.237 K(o=-0.24,f=-0.97) USER MOD Single : A 98 ASN : amide:sc= -0.227 K(o=-0.23,f=-1.5) USER MOD Single : A 104 GLN : amide:sc= -0.196 X(o=-0.2,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 436 N ASP A 40 1.709 -5.361 -6.375 1.00 31.41 N ATOM 437 CA ASP A 40 0.359 -4.972 -6.776 1.00 41.41 C ATOM 438 C ASP A 40 -0.472 -4.552 -5.575 1.00 22.55 C ATOM 439 O ASP A 40 -1.648 -4.223 -5.708 1.00 24.34 O ATOM 440 CB ASP A 40 -0.366 -6.083 -7.536 1.00 2.10 C ATOM 441 CG ASP A 40 0.272 -6.427 -8.860 1.00 62.15 C ATOM 442 OD1 ASP A 40 0.466 -5.514 -9.686 1.00 1.31 O ATOM 443 OD2 ASP A 40 0.570 -7.616 -9.100 1.00 64.24 O ATOM 0 HA ASP A 40 0.474 -4.122 -7.449 1.00 41.41 H new ATOM 0 HB2 ASP A 40 -0.396 -6.977 -6.914 1.00 2.10 H new ATOM 0 HB3 ASP A 40 -1.399 -5.780 -7.708 1.00 2.10 H new ATOM 448 N ASN A 41 0.110 -4.604 -4.399 1.00 14.35 N ATOM 449 CA ASN A 41 -0.562 -4.087 -3.220 1.00 54.41 C ATOM 450 C ASN A 41 0.151 -2.857 -2.709 1.00 51.12 C ATOM 451 O ASN A 41 1.380 -2.830 -2.631 1.00 1.33 O ATOM 452 CB ASN A 41 -0.662 -5.125 -2.089 1.00 50.22 C ATOM 453 CG ASN A 41 -1.591 -6.294 -2.389 1.00 52.54 C ATOM 454 OD1 ASN A 41 -1.751 -6.715 -3.532 1.00 54.11 O ATOM 455 ND2 ASN A 41 -2.206 -6.834 -1.355 1.00 41.41 N ATOM 0 H ASN A 41 1.037 -4.994 -4.229 1.00 14.35 H new ATOM 0 HA ASN A 41 -1.577 -3.834 -3.525 1.00 54.41 H new ATOM 0 HB2 ASN A 41 0.335 -5.513 -1.879 1.00 50.22 H new ATOM 0 HB3 ASN A 41 -1.007 -4.626 -1.183 1.00 50.22 H new ATOM 0 HD21 ASN A 41 -2.836 -7.625 -1.492 1.00 41.41 H new ATOM 0 HD22 ASN A 41 -2.052 -6.461 -0.418 1.00 41.41 H new ATOM 462 N CYS A 42 -0.609 -1.839 -2.376 1.00 52.44 N ATOM 463 CA CYS A 42 -0.058 -0.659 -1.754 1.00 2.41 C ATOM 464 C CYS A 42 0.224 -1.010 -0.325 1.00 44.25 C ATOM 465 O CYS A 42 -0.696 -1.173 0.444 1.00 42.20 O ATOM 466 CB CYS A 42 -1.094 0.475 -1.781 1.00 11.05 C ATOM 467 SG CYS A 42 -0.495 2.126 -1.272 1.00 22.02 S ATOM 0 H CYS A 42 -1.617 -1.806 -2.527 1.00 52.44 H new ATOM 0 HA CYS A 42 0.841 -0.334 -2.277 1.00 2.41 H new ATOM 0 HB2 CYS A 42 -1.492 0.552 -2.793 1.00 11.05 H new ATOM 0 HB3 CYS A 42 -1.924 0.196 -1.132 1.00 11.05 H new ATOM 0 HG CYS A 42 0.698 2.321 -1.750 1.00 22.02 H new ATOM 472 N ALA A 43 1.473 -1.111 0.037 1.00 60.41 N ATOM 473 CA ALA A 43 1.821 -1.573 1.375 1.00 1.32 C ATOM 474 C ALA A 43 1.675 -0.460 2.382 1.00 33.15 C ATOM 475 O ALA A 43 1.690 -0.693 3.591 1.00 43.30 O ATOM 476 CB ALA A 43 3.231 -2.124 1.395 1.00 4.13 C ATOM 0 H ALA A 43 2.268 -0.885 -0.560 1.00 60.41 H new ATOM 0 HA ALA A 43 1.132 -2.372 1.649 1.00 1.32 H new ATOM 0 HB1 ALA A 43 3.474 -2.464 2.401 1.00 4.13 H new ATOM 0 HB2 ALA A 43 3.304 -2.961 0.701 1.00 4.13 H new ATOM 0 HB3 ALA A 43 3.931 -1.343 1.097 1.00 4.13 H new ATOM 482 N ILE A 44 1.532 0.744 1.876 1.00 14.34 N ATOM 483 CA ILE A 44 1.460 1.914 2.707 1.00 24.42 C ATOM 484 C ILE A 44 0.153 1.923 3.485 1.00 12.21 C ATOM 485 O ILE A 44 0.119 2.216 4.675 1.00 21.31 O ATOM 486 CB ILE A 44 1.616 3.186 1.864 1.00 35.23 C ATOM 487 CG1 ILE A 44 2.922 3.076 1.066 1.00 32.31 C ATOM 488 CG2 ILE A 44 1.634 4.428 2.758 1.00 12.25 C ATOM 489 CD1 ILE A 44 3.194 4.234 0.139 1.00 21.02 C ATOM 0 H ILE A 44 1.463 0.935 0.876 1.00 14.34 H new ATOM 0 HA ILE A 44 2.282 1.890 3.423 1.00 24.42 H new ATOM 0 HB ILE A 44 0.771 3.285 1.183 1.00 35.23 H new ATOM 0 HG12 ILE A 44 3.753 2.986 1.766 1.00 32.31 H new ATOM 0 HG13 ILE A 44 2.897 2.157 0.480 1.00 32.31 H new ATOM 0 HG21 ILE A 44 1.745 5.319 2.140 1.00 12.25 H new ATOM 0 HG22 ILE A 44 0.700 4.488 3.316 1.00 12.25 H new ATOM 0 HG23 ILE A 44 2.470 4.363 3.455 1.00 12.25 H new ATOM 0 HD11 ILE A 44 4.137 4.069 -0.382 1.00 21.02 H new ATOM 0 HD12 ILE A 44 2.387 4.315 -0.589 1.00 21.02 H new ATOM 0 HD13 ILE A 44 3.255 5.156 0.717 1.00 21.02 H new ATOM 501 N CYS A 45 -0.921 1.589 2.793 1.00 70.12 N ATOM 502 CA CYS A 45 -2.237 1.531 3.400 1.00 30.14 C ATOM 503 C CYS A 45 -2.688 0.083 3.521 1.00 22.52 C ATOM 504 O CYS A 45 -3.529 -0.253 4.357 1.00 3.22 O ATOM 505 CB CYS A 45 -3.210 2.295 2.518 1.00 73.01 C ATOM 506 SG CYS A 45 -3.276 1.673 0.813 1.00 23.10 S ATOM 0 H CYS A 45 -0.906 1.352 1.801 1.00 70.12 H new ATOM 0 HA CYS A 45 -2.205 1.974 4.396 1.00 30.14 H new ATOM 0 HB2 CYS A 45 -4.207 2.240 2.956 1.00 73.01 H new ATOM 0 HB3 CYS A 45 -2.926 3.347 2.503 1.00 73.01 H new ATOM 0 HG CYS A 45 -2.126 1.864 0.237 1.00 23.10 H new ATOM 511 N ARG A 46 -2.118 -0.750 2.650 1.00 13.40 N ATOM 512 CA ARG A 46 -2.426 -2.170 2.520 1.00 52.45 C ATOM 513 C ARG A 46 -3.725 -2.387 1.798 1.00 72.44 C ATOM 514 O ARG A 46 -4.547 -3.236 2.156 1.00 12.01 O ATOM 515 CB ARG A 46 -2.280 -2.952 3.817 1.00 45.02 C ATOM 516 CG ARG A 46 -0.829 -3.071 4.234 1.00 13.12 C ATOM 517 CD ARG A 46 -0.648 -3.855 5.508 1.00 1.12 C ATOM 518 NE ARG A 46 0.764 -3.928 5.857 1.00 52.34 N ATOM 519 CZ ARG A 46 1.314 -4.798 6.694 1.00 33.12 C ATOM 520 NH1 ARG A 46 0.585 -5.726 7.301 1.00 34.25 N ATOM 521 NH2 ARG A 46 2.610 -4.731 6.912 1.00 55.54 N ATOM 0 H ARG A 46 -1.403 -0.440 1.992 1.00 13.40 H new ATOM 0 HA ARG A 46 -1.656 -2.605 1.883 1.00 52.45 H new ATOM 0 HB2 ARG A 46 -2.847 -2.458 4.606 1.00 45.02 H new ATOM 0 HB3 ARG A 46 -2.707 -3.947 3.693 1.00 45.02 H new ATOM 0 HG2 ARG A 46 -0.265 -3.551 3.435 1.00 13.12 H new ATOM 0 HG3 ARG A 46 -0.411 -2.073 4.365 1.00 13.12 H new ATOM 0 HD2 ARG A 46 -1.206 -3.383 6.317 1.00 1.12 H new ATOM 0 HD3 ARG A 46 -1.052 -4.860 5.386 1.00 1.12 H new ATOM 0 HE ARG A 46 1.386 -3.249 5.418 1.00 52.34 H new ATOM 0 HH11 ARG A 46 -0.419 -5.780 7.128 1.00 34.25 H new ATOM 0 HH12 ARG A 46 1.028 -6.385 7.941 1.00 34.25 H new ATOM 0 HH21 ARG A 46 3.170 -4.020 6.441 1.00 55.54 H new ATOM 0 HH22 ARG A 46 3.054 -5.390 7.552 1.00 55.54 H new ATOM 535 N ASN A 47 -3.884 -1.605 0.761 1.00 74.20 N ATOM 536 CA ASN A 47 -4.991 -1.682 -0.145 1.00 34.42 C ATOM 537 C ASN A 47 -4.461 -2.047 -1.510 1.00 62.31 C ATOM 538 O ASN A 47 -3.260 -1.961 -1.745 1.00 13.21 O ATOM 539 CB ASN A 47 -5.728 -0.353 -0.181 1.00 12.30 C ATOM 540 CG ASN A 47 -6.640 -0.153 1.017 1.00 54.24 C ATOM 541 OD1 ASN A 47 -7.820 -0.505 0.980 1.00 43.04 O ATOM 542 ND2 ASN A 47 -6.108 0.414 2.079 1.00 42.32 N ATOM 0 H ASN A 47 -3.218 -0.871 0.519 1.00 74.20 H new ATOM 0 HA ASN A 47 -5.700 -2.443 0.183 1.00 34.42 H new ATOM 0 HB2 ASN A 47 -5.002 0.459 -0.219 1.00 12.30 H new ATOM 0 HB3 ASN A 47 -6.319 -0.295 -1.095 1.00 12.30 H new ATOM 0 HD21 ASN A 47 -6.677 0.576 2.910 1.00 42.32 H new ATOM 0 HD22 ASN A 47 -5.127 0.692 2.071 1.00 42.32 H new ATOM 549 N HIS A 48 -5.322 -2.450 -2.408 1.00 64.12 N ATOM 550 CA HIS A 48 -4.872 -2.960 -3.693 1.00 2.44 C ATOM 551 C HIS A 48 -4.355 -1.807 -4.568 1.00 51.34 C ATOM 552 O HIS A 48 -4.818 -0.666 -4.433 1.00 61.04 O ATOM 553 CB HIS A 48 -5.989 -3.745 -4.390 1.00 52.32 C ATOM 554 CG HIS A 48 -5.487 -4.827 -5.298 1.00 21.20 C ATOM 555 ND1 HIS A 48 -4.834 -4.766 -6.466 1.00 25.31 N flip ATOM 556 CD2 HIS A 48 -5.630 -6.174 -5.019 1.00 53.42 C flip ATOM 557 CE1 HIS A 48 -4.590 -6.042 -6.880 1.00 63.34 C flip ATOM 558 NE2 HIS A 48 -5.078 -6.878 -5.995 1.00 62.02 N flip ATOM 0 H HIS A 48 -6.334 -2.438 -2.282 1.00 64.12 H new ATOM 0 HA HIS A 48 -4.047 -3.653 -3.528 1.00 2.44 H new ATOM 0 HB2 HIS A 48 -6.636 -4.189 -3.633 1.00 52.32 H new ATOM 0 HB3 HIS A 48 -6.602 -3.053 -4.968 1.00 52.32 H new ATOM 0 HD2 HIS A 48 -6.114 -6.585 -4.146 1.00 53.42 H new ATOM 0 HE1 HIS A 48 -4.078 -6.319 -7.789 1.00 63.34 H new ATOM 0 HE2 HIS A 48 -5.039 -7.896 -6.049 1.00 62.02 H new ATOM 566 N ILE A 49 -3.386 -2.121 -5.438 1.00 10.24 N ATOM 567 CA ILE A 49 -2.660 -1.136 -6.266 1.00 25.23 C ATOM 568 C ILE A 49 -3.530 -0.030 -6.856 1.00 34.44 C ATOM 569 O ILE A 49 -3.272 1.150 -6.638 1.00 43.34 O ATOM 570 CB ILE A 49 -1.829 -1.811 -7.417 1.00 50.24 C ATOM 571 CG1 ILE A 49 -1.159 -0.756 -8.279 1.00 23.43 C ATOM 572 CG2 ILE A 49 -2.667 -2.751 -8.280 1.00 43.40 C ATOM 573 CD1 ILE A 49 -0.249 0.133 -7.493 1.00 3.12 C ATOM 0 H ILE A 49 -3.076 -3.080 -5.592 1.00 10.24 H new ATOM 0 HA ILE A 49 -1.982 -0.664 -5.555 1.00 25.23 H new ATOM 0 HB ILE A 49 -1.065 -2.422 -6.936 1.00 50.24 H new ATOM 0 HG12 ILE A 49 -0.590 -1.245 -9.070 1.00 23.43 H new ATOM 0 HG13 ILE A 49 -1.923 -0.150 -8.765 1.00 23.43 H new ATOM 0 HG21 ILE A 49 -2.040 -3.187 -9.057 1.00 43.40 H new ATOM 0 HG22 ILE A 49 -3.079 -3.545 -7.658 1.00 43.40 H new ATOM 0 HG23 ILE A 49 -3.481 -2.192 -8.742 1.00 43.40 H new ATOM 0 HD11 ILE A 49 0.204 0.869 -8.157 1.00 3.12 H new ATOM 0 HD12 ILE A 49 -0.820 0.646 -6.719 1.00 3.12 H new ATOM 0 HD13 ILE A 49 0.534 -0.467 -7.029 1.00 3.12 H new ATOM 585 N MET A 50 -4.544 -0.392 -7.559 1.00 12.21 N ATOM 586 CA MET A 50 -5.351 0.579 -8.224 1.00 30.14 C ATOM 587 C MET A 50 -6.790 0.430 -7.781 1.00 55.22 C ATOM 588 O MET A 50 -7.585 -0.287 -8.391 1.00 11.43 O ATOM 589 CB MET A 50 -5.160 0.456 -9.743 1.00 31.23 C ATOM 590 CG MET A 50 -6.048 1.340 -10.591 1.00 72.42 C ATOM 591 SD MET A 50 -5.730 1.150 -12.357 1.00 70.45 S ATOM 592 CE MET A 50 -6.953 2.275 -13.028 1.00 23.31 C ATOM 0 H MET A 50 -4.839 -1.359 -7.691 1.00 12.21 H new ATOM 0 HA MET A 50 -5.044 1.589 -7.953 1.00 30.14 H new ATOM 0 HB2 MET A 50 -4.121 0.684 -9.979 1.00 31.23 H new ATOM 0 HB3 MET A 50 -5.332 -0.582 -10.029 1.00 31.23 H new ATOM 0 HG2 MET A 50 -7.092 1.104 -10.386 1.00 72.42 H new ATOM 0 HG3 MET A 50 -5.895 2.381 -10.308 1.00 72.42 H new ATOM 0 HE1 MET A 50 -6.889 2.275 -14.116 1.00 23.31 H new ATOM 0 HE2 MET A 50 -7.949 1.954 -12.723 1.00 23.31 H new ATOM 0 HE3 MET A 50 -6.766 3.281 -12.653 1.00 23.31 H new ATOM 602 N ASP A 51 -7.084 1.080 -6.671 1.00 40.33 N ATOM 603 CA ASP A 51 -8.370 0.985 -5.996 1.00 33.54 C ATOM 604 C ASP A 51 -8.381 2.026 -4.869 1.00 40.42 C ATOM 605 O ASP A 51 -7.482 2.867 -4.803 1.00 74.54 O ATOM 606 CB ASP A 51 -8.576 -0.451 -5.442 1.00 13.51 C ATOM 607 CG ASP A 51 -9.971 -0.712 -4.890 1.00 71.45 C ATOM 608 OD1 ASP A 51 -10.932 -0.724 -5.669 1.00 13.03 O ATOM 609 OD2 ASP A 51 -10.108 -0.910 -3.666 1.00 72.30 O ATOM 0 H ASP A 51 -6.425 1.701 -6.202 1.00 40.33 H new ATOM 0 HA ASP A 51 -9.189 1.184 -6.687 1.00 33.54 H new ATOM 0 HB2 ASP A 51 -8.372 -1.168 -6.237 1.00 13.51 H new ATOM 0 HB3 ASP A 51 -7.845 -0.633 -4.654 1.00 13.51 H new ATOM 614 N LEU A 52 -9.374 1.981 -4.023 1.00 54.23 N ATOM 615 CA LEU A 52 -9.538 2.908 -2.919 1.00 61.34 C ATOM 616 C LEU A 52 -8.574 2.605 -1.759 1.00 5.14 C ATOM 617 O LEU A 52 -8.198 1.454 -1.536 1.00 1.31 O ATOM 618 CB LEU A 52 -10.986 2.853 -2.462 1.00 64.13 C ATOM 619 CG LEU A 52 -12.005 3.418 -3.459 1.00 53.21 C ATOM 620 CD1 LEU A 52 -13.427 3.080 -3.038 1.00 71.40 C ATOM 621 CD2 LEU A 52 -11.845 4.923 -3.550 1.00 2.24 C ATOM 0 H LEU A 52 -10.115 1.282 -4.078 1.00 54.23 H new ATOM 0 HA LEU A 52 -9.292 3.914 -3.258 1.00 61.34 H new ATOM 0 HB2 LEU A 52 -11.245 1.816 -2.250 1.00 64.13 H new ATOM 0 HB3 LEU A 52 -11.076 3.401 -1.524 1.00 64.13 H new ATOM 0 HG LEU A 52 -11.820 2.966 -4.433 1.00 53.21 H new ATOM 0 HD11 LEU A 52 -14.129 3.493 -3.763 1.00 71.40 H new ATOM 0 HD12 LEU A 52 -13.546 1.997 -2.994 1.00 71.40 H new ATOM 0 HD13 LEU A 52 -13.627 3.507 -2.055 1.00 71.40 H new ATOM 0 HD21 LEU A 52 -12.570 5.324 -4.259 1.00 2.24 H new ATOM 0 HD22 LEU A 52 -12.014 5.367 -2.569 1.00 2.24 H new ATOM 0 HD23 LEU A 52 -10.837 5.162 -3.888 1.00 2.24 H new ATOM 633 N CYS A 53 -8.157 3.656 -1.055 1.00 61.32 N ATOM 634 CA CYS A 53 -7.263 3.536 0.107 1.00 63.12 C ATOM 635 C CYS A 53 -8.062 3.227 1.387 1.00 44.33 C ATOM 636 O CYS A 53 -9.258 2.944 1.326 1.00 13.54 O ATOM 637 CB CYS A 53 -6.486 4.845 0.317 1.00 54.21 C ATOM 638 SG CYS A 53 -5.588 5.459 -1.135 1.00 31.23 S ATOM 0 H CYS A 53 -8.426 4.616 -1.270 1.00 61.32 H new ATOM 0 HA CYS A 53 -6.570 2.718 -0.091 1.00 63.12 H new ATOM 0 HB2 CYS A 53 -7.186 5.615 0.642 1.00 54.21 H new ATOM 0 HB3 CYS A 53 -5.773 4.698 1.129 1.00 54.21 H new ATOM 0 HG CYS A 53 -6.204 6.496 -1.620 1.00 31.23 H new ATOM 643 N ILE A 54 -7.380 3.345 2.537 1.00 52.22 N ATOM 644 CA ILE A 54 -7.926 3.042 3.876 1.00 13.23 C ATOM 645 C ILE A 54 -9.308 3.632 4.129 1.00 42.13 C ATOM 646 O ILE A 54 -10.313 2.915 4.202 1.00 53.34 O ATOM 647 CB ILE A 54 -6.957 3.540 4.991 1.00 51.44 C ATOM 648 CG1 ILE A 54 -6.329 4.909 4.640 1.00 70.13 C ATOM 649 CG2 ILE A 54 -5.900 2.516 5.290 1.00 31.44 C ATOM 650 CD1 ILE A 54 -5.415 5.456 5.706 1.00 23.13 C ATOM 0 H ILE A 54 -6.411 3.661 2.566 1.00 52.22 H new ATOM 0 HA ILE A 54 -8.026 1.957 3.906 1.00 13.23 H new ATOM 0 HB ILE A 54 -7.551 3.681 5.894 1.00 51.44 H new ATOM 0 HG12 ILE A 54 -5.769 4.812 3.710 1.00 70.13 H new ATOM 0 HG13 ILE A 54 -7.128 5.628 4.457 1.00 70.13 H new ATOM 0 HG21 ILE A 54 -5.240 2.892 6.071 1.00 31.44 H new ATOM 0 HG22 ILE A 54 -6.372 1.593 5.627 1.00 31.44 H new ATOM 0 HG23 ILE A 54 -5.320 2.318 4.389 1.00 31.44 H new ATOM 0 HD11 ILE A 54 -5.015 6.418 5.384 1.00 23.13 H new ATOM 0 HD12 ILE A 54 -5.974 5.587 6.632 1.00 23.13 H new ATOM 0 HD13 ILE A 54 -4.594 4.759 5.874 1.00 23.13 H new ATOM 662 N GLU A 55 -9.355 4.924 4.280 1.00 60.10 N ATOM 663 CA GLU A 55 -10.572 5.616 4.570 1.00 34.42 C ATOM 664 C GLU A 55 -11.246 5.938 3.281 1.00 55.14 C ATOM 665 O GLU A 55 -12.445 6.074 3.224 1.00 64.13 O ATOM 666 CB GLU A 55 -10.252 6.898 5.309 1.00 0.24 C ATOM 667 CG GLU A 55 -9.454 6.656 6.586 1.00 64.12 C ATOM 668 CD GLU A 55 -9.110 7.934 7.312 1.00 14.54 C ATOM 669 OE1 GLU A 55 -8.538 8.847 6.681 1.00 54.14 O ATOM 670 OE2 GLU A 55 -9.393 8.035 8.528 1.00 61.42 O ATOM 0 H GLU A 55 -8.539 5.531 4.204 1.00 60.10 H new ATOM 0 HA GLU A 55 -11.223 4.998 5.189 1.00 34.42 H new ATOM 0 HB2 GLU A 55 -9.688 7.560 4.652 1.00 0.24 H new ATOM 0 HB3 GLU A 55 -11.181 7.411 5.557 1.00 0.24 H new ATOM 0 HG2 GLU A 55 -10.027 6.009 7.250 1.00 64.12 H new ATOM 0 HG3 GLU A 55 -8.535 6.125 6.339 1.00 64.12 H new ATOM 677 N CYS A 56 -10.444 5.995 2.232 1.00 70.21 N ATOM 678 CA CYS A 56 -10.902 6.403 0.918 1.00 55.55 C ATOM 679 C CYS A 56 -12.015 5.513 0.388 1.00 43.14 C ATOM 680 O CYS A 56 -12.908 5.993 -0.283 1.00 2.25 O ATOM 681 CB CYS A 56 -9.735 6.408 -0.047 1.00 44.53 C ATOM 682 SG CYS A 56 -8.440 7.605 0.380 1.00 65.31 S ATOM 0 H CYS A 56 -9.453 5.758 2.269 1.00 70.21 H new ATOM 0 HA CYS A 56 -11.314 7.408 1.011 1.00 55.55 H new ATOM 0 HB2 CYS A 56 -9.298 5.410 -0.080 1.00 44.53 H new ATOM 0 HB3 CYS A 56 -10.104 6.628 -1.049 1.00 44.53 H new ATOM 0 HG CYS A 56 -8.572 8.668 -0.356 1.00 65.31 H new ATOM 687 N GLN A 57 -11.963 4.224 0.672 1.00 23.11 N ATOM 688 CA GLN A 57 -13.045 3.347 0.265 1.00 52.25 C ATOM 689 C GLN A 57 -14.378 3.698 0.926 1.00 54.21 C ATOM 690 O GLN A 57 -15.419 3.690 0.280 1.00 34.54 O ATOM 691 CB GLN A 57 -12.663 1.869 0.403 1.00 12.13 C ATOM 692 CG GLN A 57 -12.063 1.466 1.729 1.00 64.52 C ATOM 693 CD GLN A 57 -13.088 1.219 2.811 1.00 73.12 C ATOM 694 OE1 GLN A 57 -14.206 0.786 2.544 1.00 62.12 O ATOM 695 NE2 GLN A 57 -12.718 1.504 4.030 1.00 54.31 N ATOM 0 H GLN A 57 -11.200 3.769 1.172 1.00 23.11 H new ATOM 0 HA GLN A 57 -13.208 3.520 -0.799 1.00 52.25 H new ATOM 0 HB2 GLN A 57 -13.554 1.265 0.230 1.00 12.13 H new ATOM 0 HB3 GLN A 57 -11.953 1.622 -0.386 1.00 12.13 H new ATOM 0 HG2 GLN A 57 -11.470 0.562 1.589 1.00 64.52 H new ATOM 0 HG3 GLN A 57 -11.379 2.247 2.061 1.00 64.52 H new ATOM 0 HE21 GLN A 57 -11.779 1.862 4.208 1.00 54.31 H new ATOM 0 HE22 GLN A 57 -13.367 1.369 4.805 1.00 54.31 H new ATOM 816 N GLU A 67 -9.655 3.910 -8.759 1.00 2.32 N ATOM 817 CA GLU A 67 -8.418 4.090 -8.097 1.00 44.13 C ATOM 818 C GLU A 67 -8.620 5.312 -7.243 1.00 32.12 C ATOM 819 O GLU A 67 -9.237 6.250 -7.701 1.00 41.25 O ATOM 820 CB GLU A 67 -7.298 4.386 -9.115 1.00 40.15 C ATOM 821 CG GLU A 67 -7.544 5.644 -9.950 1.00 3.23 C ATOM 822 CD GLU A 67 -6.354 6.080 -10.769 1.00 5.12 C ATOM 823 OE1 GLU A 67 -5.483 6.791 -10.216 1.00 1.31 O ATOM 824 OE2 GLU A 67 -6.283 5.753 -11.964 1.00 45.40 O ATOM 0 HA GLU A 67 -8.132 3.204 -7.531 1.00 44.13 H new ATOM 0 HB2 GLU A 67 -6.353 4.493 -8.582 1.00 40.15 H new ATOM 0 HB3 GLU A 67 -7.191 3.532 -9.784 1.00 40.15 H new ATOM 0 HG2 GLU A 67 -8.386 5.465 -10.619 1.00 3.23 H new ATOM 0 HG3 GLU A 67 -7.832 6.458 -9.285 1.00 3.23 H new ATOM 831 N CYS A 68 -8.195 5.298 -6.013 1.00 72.24 N ATOM 832 CA CYS A 68 -8.149 6.546 -5.272 1.00 45.14 C ATOM 833 C CYS A 68 -7.237 7.478 -6.052 1.00 61.34 C ATOM 834 O CYS A 68 -7.695 8.417 -6.710 1.00 0.40 O ATOM 835 CB CYS A 68 -7.614 6.321 -3.851 1.00 50.14 C ATOM 836 SG CYS A 68 -7.313 7.857 -2.904 1.00 70.34 S ATOM 0 H CYS A 68 -7.882 4.470 -5.506 1.00 72.24 H new ATOM 0 HA CYS A 68 -9.146 6.973 -5.166 1.00 45.14 H new ATOM 0 HB2 CYS A 68 -8.325 5.704 -3.302 1.00 50.14 H new ATOM 0 HB3 CYS A 68 -6.683 5.758 -3.912 1.00 50.14 H new ATOM 0 HG CYS A 68 -7.635 7.669 -1.659 1.00 70.34 H new ATOM 841 N THR A 69 -5.965 7.184 -5.988 1.00 63.32 N ATOM 842 CA THR A 69 -4.957 7.711 -6.877 1.00 43.21 C ATOM 843 C THR A 69 -3.844 6.671 -6.951 1.00 44.44 C ATOM 844 O THR A 69 -3.536 6.025 -5.942 1.00 3.10 O ATOM 845 CB THR A 69 -4.384 9.054 -6.386 1.00 14.44 C ATOM 846 OG1 THR A 69 -4.063 8.952 -4.994 1.00 20.43 O ATOM 847 CG2 THR A 69 -5.351 10.209 -6.598 1.00 73.35 C ATOM 0 H THR A 69 -5.586 6.546 -5.288 1.00 63.32 H new ATOM 0 HA THR A 69 -5.402 7.904 -7.853 1.00 43.21 H new ATOM 0 HB THR A 69 -3.490 9.264 -6.973 1.00 14.44 H new ATOM 0 HG1 THR A 69 -3.682 9.800 -4.683 1.00 20.43 H new ATOM 0 HG21 THR A 69 -4.900 11.133 -6.235 1.00 73.35 H new ATOM 0 HG22 THR A 69 -5.574 10.307 -7.661 1.00 73.35 H new ATOM 0 HG23 THR A 69 -6.273 10.016 -6.050 1.00 73.35 H new ATOM 855 N VAL A 70 -3.258 6.487 -8.104 1.00 44.43 N ATOM 856 CA VAL A 70 -2.189 5.510 -8.256 1.00 22.34 C ATOM 857 C VAL A 70 -1.011 6.119 -8.994 1.00 41.12 C ATOM 858 O VAL A 70 -1.194 6.884 -9.949 1.00 10.03 O ATOM 859 CB VAL A 70 -2.669 4.214 -8.972 1.00 14.03 C ATOM 860 CG1 VAL A 70 -3.091 4.486 -10.401 1.00 62.10 C ATOM 861 CG2 VAL A 70 -1.608 3.132 -8.911 1.00 2.11 C ATOM 0 H VAL A 70 -3.495 6.995 -8.956 1.00 44.43 H new ATOM 0 HA VAL A 70 -1.872 5.225 -7.253 1.00 22.34 H new ATOM 0 HB VAL A 70 -3.548 3.854 -8.438 1.00 14.03 H new ATOM 0 HG11 VAL A 70 -3.419 3.557 -10.867 1.00 62.10 H new ATOM 0 HG12 VAL A 70 -3.911 5.205 -10.408 1.00 62.10 H new ATOM 0 HG13 VAL A 70 -2.247 4.893 -10.958 1.00 62.10 H new ATOM 0 HG21 VAL A 70 -1.970 2.238 -9.419 1.00 2.11 H new ATOM 0 HG22 VAL A 70 -0.700 3.485 -9.400 1.00 2.11 H new ATOM 0 HG23 VAL A 70 -1.390 2.894 -7.870 1.00 2.11 H new ATOM 871 N ALA A 71 0.183 5.802 -8.535 1.00 42.23 N ATOM 872 CA ALA A 71 1.384 6.291 -9.155 1.00 74.24 C ATOM 873 C ALA A 71 2.366 5.163 -9.361 1.00 43.12 C ATOM 874 O ALA A 71 2.515 4.285 -8.506 1.00 4.24 O ATOM 875 CB ALA A 71 2.004 7.389 -8.318 1.00 43.24 C ATOM 0 H ALA A 71 0.341 5.201 -7.726 1.00 42.23 H new ATOM 0 HA ALA A 71 1.126 6.707 -10.129 1.00 74.24 H new ATOM 0 HB1 ALA A 71 2.912 7.747 -8.803 1.00 43.24 H new ATOM 0 HB2 ALA A 71 1.297 8.213 -8.217 1.00 43.24 H new ATOM 0 HB3 ALA A 71 2.250 6.999 -7.330 1.00 43.24 H new ATOM 881 N TRP A 72 3.025 5.176 -10.490 1.00 34.34 N ATOM 882 CA TRP A 72 4.010 4.189 -10.783 1.00 11.12 C ATOM 883 C TRP A 72 5.374 4.765 -10.471 1.00 73.13 C ATOM 884 O TRP A 72 5.621 5.950 -10.697 1.00 30.52 O ATOM 885 CB TRP A 72 3.966 3.804 -12.255 1.00 12.32 C ATOM 886 CG TRP A 72 2.592 3.497 -12.815 1.00 21.25 C ATOM 887 CD1 TRP A 72 2.045 4.018 -13.946 1.00 21.54 C ATOM 888 CD2 TRP A 72 1.602 2.620 -12.267 1.00 43.33 C ATOM 889 NE1 TRP A 72 0.795 3.501 -14.153 1.00 15.34 N ATOM 890 CE2 TRP A 72 0.492 2.647 -13.135 1.00 32.31 C ATOM 891 CE3 TRP A 72 1.547 1.813 -11.144 1.00 14.23 C ATOM 892 CZ2 TRP A 72 -0.662 1.892 -12.909 1.00 32.30 C ATOM 893 CZ3 TRP A 72 0.406 1.068 -10.917 1.00 53.02 C ATOM 894 CH2 TRP A 72 -0.682 1.109 -11.797 1.00 64.54 C ATOM 0 H TRP A 72 2.889 5.871 -11.224 1.00 34.34 H new ATOM 0 HA TRP A 72 3.814 3.301 -10.182 1.00 11.12 H new ATOM 0 HB2 TRP A 72 4.402 4.616 -12.837 1.00 12.32 H new ATOM 0 HB3 TRP A 72 4.601 2.930 -12.402 1.00 12.32 H new ATOM 0 HD1 TRP A 72 2.529 4.738 -14.590 1.00 21.54 H new ATOM 0 HE1 TRP A 72 0.187 3.720 -14.943 1.00 15.34 H new ATOM 0 HE3 TRP A 72 2.380 1.767 -10.458 1.00 14.23 H new ATOM 0 HZ2 TRP A 72 -1.501 1.929 -13.588 1.00 32.30 H new ATOM 0 HZ3 TRP A 72 0.352 0.439 -10.040 1.00 53.02 H new ATOM 0 HH2 TRP A 72 -1.554 0.507 -11.589 1.00 64.54 H new ATOM 905 N GLY A 73 6.235 3.942 -9.956 1.00 31.13 N ATOM 906 CA GLY A 73 7.561 4.351 -9.630 1.00 21.35 C ATOM 907 C GLY A 73 8.524 3.918 -10.687 1.00 45.02 C ATOM 908 O GLY A 73 8.389 2.818 -11.233 1.00 74.01 O ATOM 0 H GLY A 73 6.034 2.963 -9.750 1.00 31.13 H new ATOM 0 HA2 GLY A 73 7.596 5.435 -9.522 1.00 21.35 H new ATOM 0 HA3 GLY A 73 7.852 3.925 -8.670 1.00 21.35 H new ATOM 912 N VAL A 74 9.508 4.754 -10.967 1.00 25.05 N ATOM 913 CA VAL A 74 10.518 4.475 -11.991 1.00 63.34 C ATOM 914 C VAL A 74 11.325 3.249 -11.581 1.00 52.21 C ATOM 915 O VAL A 74 11.849 2.507 -12.408 1.00 21.00 O ATOM 916 CB VAL A 74 11.475 5.680 -12.163 1.00 31.43 C ATOM 917 CG1 VAL A 74 12.527 5.411 -13.229 1.00 24.03 C ATOM 918 CG2 VAL A 74 10.692 6.939 -12.492 1.00 41.11 C ATOM 0 H VAL A 74 9.636 5.649 -10.494 1.00 25.05 H new ATOM 0 HA VAL A 74 10.011 4.293 -12.939 1.00 63.34 H new ATOM 0 HB VAL A 74 11.994 5.828 -11.216 1.00 31.43 H new ATOM 0 HG11 VAL A 74 13.181 6.278 -13.322 1.00 24.03 H new ATOM 0 HG12 VAL A 74 13.118 4.540 -12.945 1.00 24.03 H new ATOM 0 HG13 VAL A 74 12.037 5.222 -14.184 1.00 24.03 H new ATOM 0 HG21 VAL A 74 11.381 7.776 -12.609 1.00 41.11 H new ATOM 0 HG22 VAL A 74 10.139 6.791 -13.420 1.00 41.11 H new ATOM 0 HG23 VAL A 74 9.994 7.155 -11.683 1.00 41.11 H new ATOM 928 N CYS A 75 11.354 3.029 -10.293 1.00 63.22 N ATOM 929 CA CYS A 75 12.098 1.978 -9.655 1.00 21.34 C ATOM 930 C CYS A 75 11.358 0.635 -9.730 1.00 65.15 C ATOM 931 O CYS A 75 11.595 -0.254 -8.903 1.00 14.31 O ATOM 932 CB CYS A 75 12.254 2.392 -8.212 1.00 64.03 C ATOM 933 SG CYS A 75 10.670 2.897 -7.457 1.00 72.11 S ATOM 0 H CYS A 75 10.835 3.605 -9.630 1.00 63.22 H new ATOM 0 HA CYS A 75 13.058 1.838 -10.151 1.00 21.34 H new ATOM 0 HB2 CYS A 75 12.677 1.564 -7.643 1.00 64.03 H new ATOM 0 HB3 CYS A 75 12.963 3.217 -8.148 1.00 64.03 H new ATOM 0 HG CYS A 75 10.847 3.129 -6.190 1.00 72.11 H new ATOM 938 N ASN A 76 10.464 0.508 -10.719 1.00 41.24 N ATOM 939 CA ASN A 76 9.653 -0.694 -10.956 1.00 74.42 C ATOM 940 C ASN A 76 8.741 -0.927 -9.767 1.00 4.04 C ATOM 941 O ASN A 76 8.498 -2.051 -9.333 1.00 13.20 O ATOM 942 CB ASN A 76 10.540 -1.922 -11.212 1.00 21.14 C ATOM 943 CG ASN A 76 9.765 -3.100 -11.794 1.00 32.23 C ATOM 944 OD1 ASN A 76 8.813 -2.920 -12.555 1.00 74.23 O ATOM 945 ND2 ASN A 76 10.167 -4.311 -11.449 1.00 2.35 N ATOM 0 H ASN A 76 10.280 1.253 -11.391 1.00 41.24 H new ATOM 0 HA ASN A 76 9.048 -0.539 -11.849 1.00 74.42 H new ATOM 0 HB2 ASN A 76 11.343 -1.648 -11.896 1.00 21.14 H new ATOM 0 HB3 ASN A 76 11.008 -2.228 -10.276 1.00 21.14 H new ATOM 0 HD21 ASN A 76 9.685 -5.132 -11.815 1.00 2.35 H new ATOM 0 HD22 ASN A 76 10.959 -4.425 -10.817 1.00 2.35 H new ATOM 952 N HIS A 77 8.232 0.159 -9.248 1.00 64.40 N ATOM 953 CA HIS A 77 7.336 0.107 -8.131 1.00 52.22 C ATOM 954 C HIS A 77 5.998 0.674 -8.463 1.00 72.20 C ATOM 955 O HIS A 77 5.839 1.376 -9.460 1.00 51.23 O ATOM 956 CB HIS A 77 7.916 0.762 -6.890 1.00 64.10 C ATOM 957 CG HIS A 77 8.756 -0.160 -6.080 1.00 33.23 C ATOM 958 ND1 HIS A 77 8.617 -1.484 -5.845 1.00 31.30 N flip ATOM 959 CD2 HIS A 77 9.865 0.241 -5.355 1.00 15.01 C flip ATOM 960 CE1 HIS A 77 9.614 -1.856 -5.003 1.00 51.34 C flip ATOM 961 NE2 HIS A 77 10.348 -0.815 -4.721 1.00 51.11 N flip ATOM 0 H HIS A 77 8.428 1.100 -9.589 1.00 64.40 H new ATOM 0 HA HIS A 77 7.199 -0.950 -7.901 1.00 52.22 H new ATOM 0 HB2 HIS A 77 8.515 1.623 -7.187 1.00 64.10 H new ATOM 0 HB3 HIS A 77 7.102 1.139 -6.272 1.00 64.10 H new ATOM 0 HD1 HIS A 77 7.895 -2.092 -6.230 1.00 31.30 H new ATOM 0 HD2 HIS A 77 10.267 1.243 -5.314 1.00 15.01 H new ATOM 0 HE1 HIS A 77 9.774 -2.855 -4.626 1.00 51.34 H new ATOM 969 N ALA A 78 5.032 0.344 -7.649 1.00 64.45 N ATOM 970 CA ALA A 78 3.689 0.797 -7.826 1.00 43.22 C ATOM 971 C ALA A 78 3.053 0.999 -6.462 1.00 33.12 C ATOM 972 O ALA A 78 3.049 0.086 -5.636 1.00 75.23 O ATOM 973 CB ALA A 78 2.925 -0.235 -8.633 1.00 73.55 C ATOM 0 H ALA A 78 5.163 -0.256 -6.834 1.00 64.45 H new ATOM 0 HA ALA A 78 3.670 1.745 -8.363 1.00 43.22 H new ATOM 0 HB1 ALA A 78 1.898 0.101 -8.774 1.00 73.55 H new ATOM 0 HB2 ALA A 78 3.402 -0.363 -9.605 1.00 73.55 H new ATOM 0 HB3 ALA A 78 2.926 -1.186 -8.101 1.00 73.55 H new ATOM 979 N PHE A 79 2.556 2.198 -6.213 1.00 71.43 N ATOM 980 CA PHE A 79 1.899 2.525 -4.957 1.00 11.44 C ATOM 981 C PHE A 79 0.745 3.456 -5.241 1.00 24.45 C ATOM 982 O PHE A 79 0.606 3.952 -6.356 1.00 52.40 O ATOM 983 CB PHE A 79 2.863 3.211 -3.964 1.00 72.32 C ATOM 984 CG PHE A 79 4.058 2.376 -3.555 1.00 61.01 C ATOM 985 CD1 PHE A 79 3.988 1.475 -2.496 1.00 61.25 C ATOM 986 CD2 PHE A 79 5.255 2.499 -4.238 1.00 74.31 C ATOM 987 CE1 PHE A 79 5.101 0.716 -2.143 1.00 75.24 C ATOM 988 CE2 PHE A 79 6.357 1.746 -3.887 1.00 60.30 C ATOM 989 CZ PHE A 79 6.280 0.860 -2.843 1.00 60.54 C ATOM 0 H PHE A 79 2.596 2.973 -6.875 1.00 71.43 H new ATOM 0 HA PHE A 79 1.553 1.596 -4.503 1.00 11.44 H new ATOM 0 HB2 PHE A 79 3.222 4.138 -4.411 1.00 72.32 H new ATOM 0 HB3 PHE A 79 2.305 3.484 -3.068 1.00 72.32 H new ATOM 0 HD1 PHE A 79 3.066 1.364 -1.945 1.00 61.25 H new ATOM 0 HD2 PHE A 79 5.328 3.196 -5.060 1.00 74.31 H new ATOM 0 HE1 PHE A 79 5.041 0.016 -1.323 1.00 75.24 H new ATOM 0 HE2 PHE A 79 7.281 1.855 -4.435 1.00 60.30 H new ATOM 0 HZ PHE A 79 7.145 0.274 -2.569 1.00 60.54 H new ATOM 999 N HIS A 80 -0.093 3.693 -4.257 1.00 61.22 N ATOM 1000 CA HIS A 80 -1.114 4.684 -4.423 1.00 72.43 C ATOM 1001 C HIS A 80 -0.455 6.019 -4.383 1.00 55.41 C ATOM 1002 O HIS A 80 0.397 6.241 -3.539 1.00 71.34 O ATOM 1003 CB HIS A 80 -2.140 4.626 -3.299 1.00 32.45 C ATOM 1004 CG HIS A 80 -3.183 3.564 -3.426 1.00 75.22 C ATOM 1005 ND1 HIS A 80 -3.745 2.946 -2.337 1.00 32.32 N ATOM 1006 CD2 HIS A 80 -3.799 3.046 -4.509 1.00 65.44 C ATOM 1007 CE1 HIS A 80 -4.672 2.090 -2.750 1.00 2.11 C ATOM 1008 NE2 HIS A 80 -4.717 2.129 -4.057 1.00 64.41 N ATOM 0 H HIS A 80 -0.084 3.220 -3.353 1.00 61.22 H new ATOM 0 HA HIS A 80 -1.630 4.506 -5.367 1.00 72.43 H new ATOM 0 HB2 HIS A 80 -1.611 4.479 -2.357 1.00 32.45 H new ATOM 0 HB3 HIS A 80 -2.639 5.593 -3.237 1.00 32.45 H new ATOM 0 HD1 HIS A 80 -3.491 3.117 -1.364 1.00 32.32 H new ATOM 0 HD2 HIS A 80 -3.606 3.304 -5.540 1.00 65.44 H new ATOM 0 HE1 HIS A 80 -5.285 1.467 -2.115 1.00 2.11 H new ATOM 1016 N PHE A 81 -0.849 6.906 -5.267 1.00 1.11 N ATOM 1017 CA PHE A 81 -0.292 8.244 -5.282 1.00 72.31 C ATOM 1018 C PHE A 81 -0.551 8.912 -3.949 1.00 53.41 C ATOM 1019 O PHE A 81 0.322 9.563 -3.394 1.00 11.12 O ATOM 1020 CB PHE A 81 -0.864 9.068 -6.425 1.00 4.44 C ATOM 1021 CG PHE A 81 -0.365 10.486 -6.466 1.00 30.12 C ATOM 1022 CD1 PHE A 81 0.926 10.768 -6.872 1.00 41.20 C ATOM 1023 CD2 PHE A 81 -1.191 11.537 -6.108 1.00 1.45 C ATOM 1024 CE1 PHE A 81 1.385 12.069 -6.922 1.00 75.40 C ATOM 1025 CE2 PHE A 81 -0.739 12.839 -6.152 1.00 25.35 C ATOM 1026 CZ PHE A 81 0.551 13.104 -6.559 1.00 14.02 C ATOM 0 H PHE A 81 -1.552 6.729 -5.985 1.00 1.11 H new ATOM 0 HA PHE A 81 0.784 8.175 -5.443 1.00 72.31 H new ATOM 0 HB2 PHE A 81 -0.620 8.580 -7.369 1.00 4.44 H new ATOM 0 HB3 PHE A 81 -1.951 9.078 -6.343 1.00 4.44 H new ATOM 0 HD1 PHE A 81 1.584 9.960 -7.154 1.00 41.20 H new ATOM 0 HD2 PHE A 81 -2.203 11.335 -5.790 1.00 1.45 H new ATOM 0 HE1 PHE A 81 2.395 12.275 -7.245 1.00 75.40 H new ATOM 0 HE2 PHE A 81 -1.394 13.649 -5.868 1.00 25.35 H new ATOM 0 HZ PHE A 81 0.908 14.123 -6.593 1.00 14.02 H new ATOM 1036 N HIS A 82 -1.753 8.723 -3.446 1.00 31.32 N ATOM 1037 CA HIS A 82 -2.150 9.272 -2.163 1.00 22.30 C ATOM 1038 C HIS A 82 -1.237 8.756 -1.053 1.00 51.24 C ATOM 1039 O HIS A 82 -0.704 9.534 -0.266 1.00 61.45 O ATOM 1040 CB HIS A 82 -3.613 8.869 -1.883 1.00 60.34 C ATOM 1041 CG HIS A 82 -4.174 9.357 -0.580 1.00 12.31 C ATOM 1042 ND1 HIS A 82 -5.313 8.823 -0.009 1.00 21.31 N ATOM 1043 CD2 HIS A 82 -3.739 10.315 0.273 1.00 30.00 C ATOM 1044 CE1 HIS A 82 -5.550 9.446 1.146 1.00 2.43 C ATOM 1045 NE2 HIS A 82 -4.610 10.344 1.328 1.00 22.11 N ATOM 0 H HIS A 82 -2.483 8.185 -3.913 1.00 31.32 H new ATOM 0 HA HIS A 82 -2.065 10.358 -2.190 1.00 22.30 H new ATOM 0 HB2 HIS A 82 -4.238 9.246 -2.693 1.00 60.34 H new ATOM 0 HB3 HIS A 82 -3.684 7.782 -1.906 1.00 60.34 H new ATOM 0 HD1 HIS A 82 -5.880 8.074 -0.406 1.00 21.31 H new ATOM 0 HD2 HIS A 82 -2.867 10.940 0.144 1.00 30.00 H new ATOM 0 HE1 HIS A 82 -6.373 9.246 1.816 1.00 2.43 H new ATOM 1053 N CYS A 83 -1.047 7.459 -1.011 1.00 54.45 N ATOM 1054 CA CYS A 83 -0.275 6.851 0.035 1.00 22.11 C ATOM 1055 C CYS A 83 1.207 7.153 -0.121 1.00 0.32 C ATOM 1056 O CYS A 83 1.883 7.461 0.856 1.00 42.00 O ATOM 1057 CB CYS A 83 -0.531 5.360 0.060 1.00 62.41 C ATOM 1058 SG CYS A 83 -2.287 4.944 0.218 1.00 71.22 S ATOM 0 H CYS A 83 -1.422 6.804 -1.697 1.00 54.45 H new ATOM 0 HA CYS A 83 -0.588 7.276 0.989 1.00 22.11 H new ATOM 0 HB2 CYS A 83 -0.139 4.915 -0.854 1.00 62.41 H new ATOM 0 HB3 CYS A 83 0.018 4.917 0.891 1.00 62.41 H new ATOM 0 HG CYS A 83 -2.410 3.680 0.498 1.00 71.22 H new ATOM 1063 N ILE A 84 1.711 7.073 -1.350 1.00 0.21 N ATOM 1064 CA ILE A 84 3.120 7.359 -1.593 1.00 73.30 C ATOM 1065 C ILE A 84 3.414 8.835 -1.321 1.00 41.04 C ATOM 1066 O ILE A 84 4.484 9.174 -0.865 1.00 22.45 O ATOM 1067 CB ILE A 84 3.603 6.939 -3.018 1.00 2.43 C ATOM 1068 CG1 ILE A 84 5.129 6.957 -3.104 1.00 1.11 C ATOM 1069 CG2 ILE A 84 3.024 7.829 -4.092 1.00 3.00 C ATOM 1070 CD1 ILE A 84 5.808 5.922 -2.234 1.00 23.22 C ATOM 0 H ILE A 84 1.175 6.817 -2.179 1.00 0.21 H new ATOM 0 HA ILE A 84 3.691 6.745 -0.896 1.00 73.30 H new ATOM 0 HB ILE A 84 3.246 5.923 -3.187 1.00 2.43 H new ATOM 0 HG12 ILE A 84 5.426 6.796 -4.140 1.00 1.11 H new ATOM 0 HG13 ILE A 84 5.487 7.947 -2.820 1.00 1.11 H new ATOM 0 HG21 ILE A 84 3.384 7.503 -5.068 1.00 3.00 H new ATOM 0 HG22 ILE A 84 1.936 7.767 -4.068 1.00 3.00 H new ATOM 0 HG23 ILE A 84 3.333 8.859 -3.916 1.00 3.00 H new ATOM 0 HD11 ILE A 84 6.889 6.000 -2.352 1.00 23.22 H new ATOM 0 HD12 ILE A 84 5.543 6.094 -1.191 1.00 23.22 H new ATOM 0 HD13 ILE A 84 5.482 4.926 -2.532 1.00 23.22 H new ATOM 1082 N SER A 85 2.443 9.696 -1.597 1.00 54.31 N ATOM 1083 CA SER A 85 2.558 11.122 -1.294 1.00 21.43 C ATOM 1084 C SER A 85 2.721 11.321 0.210 1.00 64.33 C ATOM 1085 O SER A 85 3.539 12.119 0.657 1.00 75.03 O ATOM 1086 CB SER A 85 1.314 11.864 -1.777 1.00 54.22 C ATOM 1087 OG SER A 85 1.426 13.268 -1.580 1.00 61.43 O ATOM 0 H SER A 85 1.560 9.432 -2.033 1.00 54.31 H new ATOM 0 HA SER A 85 3.433 11.521 -1.808 1.00 21.43 H new ATOM 0 HB2 SER A 85 1.156 11.657 -2.835 1.00 54.22 H new ATOM 0 HB3 SER A 85 0.439 11.491 -1.245 1.00 54.22 H new ATOM 0 HG SER A 85 0.613 13.709 -1.902 1.00 61.43 H new ATOM 1093 N ARG A 86 1.929 10.586 0.980 1.00 31.45 N ATOM 1094 CA ARG A 86 2.036 10.594 2.441 1.00 75.14 C ATOM 1095 C ARG A 86 3.394 10.059 2.853 1.00 10.43 C ATOM 1096 O ARG A 86 4.037 10.577 3.768 1.00 20.11 O ATOM 1097 CB ARG A 86 0.954 9.705 3.057 1.00 43.33 C ATOM 1098 CG ARG A 86 -0.464 10.208 2.883 1.00 40.04 C ATOM 1099 CD ARG A 86 -0.702 11.487 3.663 1.00 53.14 C ATOM 1100 NE ARG A 86 -0.385 11.329 5.086 1.00 1.04 N ATOM 1101 CZ ARG A 86 -1.215 11.589 6.086 1.00 54.40 C ATOM 1102 NH1 ARG A 86 -2.468 11.952 5.848 1.00 42.43 N ATOM 1103 NH2 ARG A 86 -0.795 11.460 7.328 1.00 64.41 N ATOM 0 H ARG A 86 1.200 9.972 0.618 1.00 31.45 H new ATOM 0 HA ARG A 86 1.911 11.618 2.793 1.00 75.14 H new ATOM 0 HB2 ARG A 86 1.027 8.711 2.616 1.00 43.33 H new ATOM 0 HB3 ARG A 86 1.157 9.597 4.122 1.00 43.33 H new ATOM 0 HG2 ARG A 86 -0.661 10.384 1.826 1.00 40.04 H new ATOM 0 HG3 ARG A 86 -1.166 9.443 3.215 1.00 40.04 H new ATOM 0 HD2 ARG A 86 -0.093 12.287 3.242 1.00 53.14 H new ATOM 0 HD3 ARG A 86 -1.744 11.789 3.555 1.00 53.14 H new ATOM 0 HE ARG A 86 0.548 10.992 5.325 1.00 1.04 H new ATOM 0 HH11 ARG A 86 -2.802 12.034 4.888 1.00 42.43 H new ATOM 0 HH12 ARG A 86 -3.098 12.150 6.625 1.00 42.43 H new ATOM 0 HH21 ARG A 86 0.163 11.162 7.514 1.00 64.41 H new ATOM 0 HH22 ARG A 86 -1.427 11.658 8.103 1.00 64.41 H new ATOM 1117 N TRP A 87 3.822 9.033 2.158 1.00 2.02 N ATOM 1118 CA TRP A 87 5.092 8.407 2.411 1.00 45.01 C ATOM 1119 C TRP A 87 6.225 9.380 2.147 1.00 20.34 C ATOM 1120 O TRP A 87 7.105 9.528 2.950 1.00 43.54 O ATOM 1121 CB TRP A 87 5.237 7.181 1.524 1.00 12.12 C ATOM 1122 CG TRP A 87 6.554 6.534 1.640 1.00 13.05 C ATOM 1123 CD1 TRP A 87 7.583 6.613 0.756 1.00 45.30 C ATOM 1124 CD2 TRP A 87 6.999 5.706 2.711 1.00 31.41 C ATOM 1125 NE1 TRP A 87 8.637 5.887 1.220 1.00 14.22 N ATOM 1126 CE2 TRP A 87 8.307 5.319 2.418 1.00 52.22 C ATOM 1127 CE3 TRP A 87 6.410 5.264 3.892 1.00 14.34 C ATOM 1128 CZ2 TRP A 87 9.048 4.498 3.260 1.00 11.02 C ATOM 1129 CZ3 TRP A 87 7.145 4.447 4.728 1.00 62.33 C ATOM 1130 CH2 TRP A 87 8.451 4.074 4.411 1.00 40.13 C ATOM 0 H TRP A 87 3.293 8.608 1.396 1.00 2.02 H new ATOM 0 HA TRP A 87 5.137 8.104 3.457 1.00 45.01 H new ATOM 0 HB2 TRP A 87 4.461 6.460 1.782 1.00 12.12 H new ATOM 0 HB3 TRP A 87 5.071 7.470 0.486 1.00 12.12 H new ATOM 0 HD1 TRP A 87 7.567 7.166 -0.171 1.00 45.30 H new ATOM 0 HE1 TRP A 87 9.534 5.783 0.746 1.00 14.22 H new ATOM 0 HE3 TRP A 87 5.402 5.553 4.149 1.00 14.34 H new ATOM 0 HZ2 TRP A 87 10.058 4.207 3.012 1.00 11.02 H new ATOM 0 HZ3 TRP A 87 6.700 4.090 5.645 1.00 62.33 H new ATOM 0 HH2 TRP A 87 9.000 3.438 5.089 1.00 40.13 H new ATOM 1141 N LEU A 88 6.161 10.037 1.023 1.00 2.31 N ATOM 1142 CA LEU A 88 7.175 10.987 0.587 1.00 34.20 C ATOM 1143 C LEU A 88 7.182 12.230 1.447 1.00 2.55 C ATOM 1144 O LEU A 88 8.193 12.918 1.577 1.00 1.05 O ATOM 1145 CB LEU A 88 6.987 11.285 -0.874 1.00 35.35 C ATOM 1146 CG LEU A 88 7.227 10.077 -1.761 1.00 2.35 C ATOM 1147 CD1 LEU A 88 6.766 10.352 -3.155 1.00 31.41 C ATOM 1148 CD2 LEU A 88 8.698 9.670 -1.741 1.00 34.10 C ATOM 0 H LEU A 88 5.391 9.933 0.363 1.00 2.31 H new ATOM 0 HA LEU A 88 8.162 10.542 0.712 1.00 34.20 H new ATOM 0 HB2 LEU A 88 5.974 11.653 -1.037 1.00 35.35 H new ATOM 0 HB3 LEU A 88 7.667 12.085 -1.167 1.00 35.35 H new ATOM 0 HG LEU A 88 6.646 9.243 -1.368 1.00 2.35 H new ATOM 0 HD11 LEU A 88 6.946 9.475 -3.777 1.00 31.41 H new ATOM 0 HD12 LEU A 88 5.700 10.579 -3.148 1.00 31.41 H new ATOM 0 HD13 LEU A 88 7.315 11.202 -3.559 1.00 31.41 H new ATOM 0 HD21 LEU A 88 8.844 8.802 -2.384 1.00 34.10 H new ATOM 0 HD22 LEU A 88 9.309 10.497 -2.103 1.00 34.10 H new ATOM 0 HD23 LEU A 88 8.992 9.420 -0.722 1.00 34.10 H new ATOM 1160 N LYS A 89 6.043 12.502 2.024 1.00 62.52 N ATOM 1161 CA LYS A 89 5.888 13.555 2.981 1.00 1.34 C ATOM 1162 C LYS A 89 6.803 13.293 4.176 1.00 64.34 C ATOM 1163 O LYS A 89 7.429 14.209 4.708 1.00 31.10 O ATOM 1164 CB LYS A 89 4.431 13.601 3.427 1.00 75.03 C ATOM 1165 CG LYS A 89 4.086 14.706 4.394 1.00 11.42 C ATOM 1166 CD LYS A 89 2.616 14.637 4.761 1.00 4.42 C ATOM 1167 CE LYS A 89 2.236 15.708 5.760 1.00 65.13 C ATOM 1168 NZ LYS A 89 2.443 17.075 5.237 1.00 63.41 N ATOM 0 H LYS A 89 5.183 11.986 1.836 1.00 62.52 H new ATOM 0 HA LYS A 89 6.159 14.513 2.537 1.00 1.34 H new ATOM 0 HB2 LYS A 89 3.801 13.704 2.543 1.00 75.03 H new ATOM 0 HB3 LYS A 89 4.179 12.646 3.888 1.00 75.03 H new ATOM 0 HG2 LYS A 89 4.698 14.618 5.292 1.00 11.42 H new ATOM 0 HG3 LYS A 89 4.312 15.674 3.948 1.00 11.42 H new ATOM 0 HD2 LYS A 89 2.011 14.748 3.861 1.00 4.42 H new ATOM 0 HD3 LYS A 89 2.391 13.655 5.177 1.00 4.42 H new ATOM 0 HE2 LYS A 89 1.189 15.585 6.038 1.00 65.13 H new ATOM 0 HE3 LYS A 89 2.825 15.578 6.668 1.00 65.13 H new ATOM 0 HZ1 LYS A 89 2.013 17.764 5.887 1.00 63.41 H new ATOM 0 HZ2 LYS A 89 3.462 17.265 5.155 1.00 63.41 H new ATOM 0 HZ3 LYS A 89 1.999 17.159 4.300 1.00 63.41 H new ATOM 1182 N THR A 90 6.882 12.038 4.588 1.00 22.15 N ATOM 1183 CA THR A 90 7.690 11.687 5.731 1.00 50.13 C ATOM 1184 C THR A 90 9.036 11.000 5.367 1.00 51.40 C ATOM 1185 O THR A 90 9.930 10.930 6.204 1.00 63.14 O ATOM 1186 CB THR A 90 6.880 10.832 6.743 1.00 74.30 C ATOM 1187 OG1 THR A 90 7.673 10.495 7.894 1.00 55.13 O ATOM 1188 CG2 THR A 90 6.322 9.564 6.105 1.00 43.42 C ATOM 0 H THR A 90 6.398 11.255 4.148 1.00 22.15 H new ATOM 0 HA THR A 90 7.962 12.631 6.203 1.00 50.13 H new ATOM 0 HB THR A 90 6.038 11.445 7.064 1.00 74.30 H new ATOM 0 HG1 THR A 90 8.624 10.589 7.675 1.00 55.13 H new ATOM 0 HG21 THR A 90 5.763 8.998 6.850 1.00 43.42 H new ATOM 0 HG22 THR A 90 5.660 9.832 5.281 1.00 43.42 H new ATOM 0 HG23 THR A 90 7.143 8.955 5.727 1.00 43.42 H new ATOM 1196 N ARG A 91 9.172 10.510 4.142 1.00 21.43 N ATOM 1197 CA ARG A 91 10.342 9.729 3.719 1.00 21.21 C ATOM 1198 C ARG A 91 10.668 10.063 2.287 1.00 1.34 C ATOM 1199 O ARG A 91 9.800 10.449 1.533 1.00 45.31 O ATOM 1200 CB ARG A 91 10.064 8.217 3.824 1.00 21.34 C ATOM 1201 CG ARG A 91 9.693 7.763 5.217 1.00 65.04 C ATOM 1202 CD ARG A 91 10.851 7.935 6.172 1.00 61.20 C ATOM 1203 NE ARG A 91 10.444 7.768 7.562 1.00 50.23 N ATOM 1204 CZ ARG A 91 10.853 8.546 8.578 1.00 41.12 C ATOM 1205 NH1 ARG A 91 11.756 9.503 8.368 1.00 13.11 N ATOM 1206 NH2 ARG A 91 10.358 8.374 9.793 1.00 52.04 N ATOM 0 H ARG A 91 8.476 10.639 3.407 1.00 21.43 H new ATOM 0 HA ARG A 91 11.178 9.979 4.373 1.00 21.21 H new ATOM 0 HB2 ARG A 91 9.257 7.957 3.139 1.00 21.34 H new ATOM 0 HB3 ARG A 91 10.948 7.670 3.497 1.00 21.34 H new ATOM 0 HG2 ARG A 91 8.836 8.335 5.573 1.00 65.04 H new ATOM 0 HG3 ARG A 91 9.390 6.716 5.193 1.00 65.04 H new ATOM 0 HD2 ARG A 91 11.629 7.210 5.933 1.00 61.20 H new ATOM 0 HD3 ARG A 91 11.287 8.925 6.039 1.00 61.20 H new ATOM 0 HE ARG A 91 9.802 7.005 7.779 1.00 50.23 H new ATOM 0 HH11 ARG A 91 12.139 9.647 7.434 1.00 13.11 H new ATOM 0 HH12 ARG A 91 12.064 10.092 9.142 1.00 13.11 H new ATOM 0 HH21 ARG A 91 9.662 7.648 9.962 1.00 52.04 H new ATOM 0 HH22 ARG A 91 10.672 8.968 10.561 1.00 52.04 H new ATOM 1220 N GLN A 92 11.903 9.914 1.910 1.00 44.42 N ATOM 1221 CA GLN A 92 12.314 10.252 0.561 1.00 55.54 C ATOM 1222 C GLN A 92 12.881 9.087 -0.217 1.00 43.51 C ATOM 1223 O GLN A 92 13.435 9.253 -1.310 1.00 32.21 O ATOM 1224 CB GLN A 92 13.226 11.445 0.578 1.00 43.42 C ATOM 1225 CG GLN A 92 12.464 12.735 0.810 1.00 61.33 C ATOM 1226 CD GLN A 92 11.576 13.093 -0.371 1.00 13.41 C ATOM 1227 OE1 GLN A 92 11.900 12.792 -1.532 1.00 44.53 O ATOM 1228 NE2 GLN A 92 10.456 13.721 -0.098 1.00 73.15 N ATOM 0 H GLN A 92 12.650 9.562 2.509 1.00 44.42 H new ATOM 0 HA GLN A 92 11.413 10.522 0.011 1.00 55.54 H new ATOM 0 HB2 GLN A 92 13.974 11.319 1.361 1.00 43.42 H new ATOM 0 HB3 GLN A 92 13.763 11.505 -0.369 1.00 43.42 H new ATOM 0 HG2 GLN A 92 11.852 12.638 1.707 1.00 61.33 H new ATOM 0 HG3 GLN A 92 13.170 13.545 0.991 1.00 61.33 H new ATOM 0 HE21 GLN A 92 10.223 13.952 0.868 1.00 73.15 H new ATOM 0 HE22 GLN A 92 9.819 13.978 -0.852 1.00 73.15 H new ATOM 1237 N VAL A 93 12.709 7.917 0.320 1.00 53.44 N ATOM 1238 CA VAL A 93 13.145 6.695 -0.333 1.00 23.32 C ATOM 1239 C VAL A 93 11.999 5.711 -0.357 1.00 3.11 C ATOM 1240 O VAL A 93 11.098 5.822 0.450 1.00 62.13 O ATOM 1241 CB VAL A 93 14.332 6.046 0.413 1.00 10.22 C ATOM 1242 CG1 VAL A 93 15.627 6.777 0.107 1.00 35.13 C ATOM 1243 CG2 VAL A 93 14.062 6.066 1.905 1.00 11.44 C ATOM 0 H VAL A 93 12.262 7.770 1.225 1.00 53.44 H new ATOM 0 HA VAL A 93 13.465 6.949 -1.344 1.00 23.32 H new ATOM 0 HB VAL A 93 14.437 5.015 0.075 1.00 10.22 H new ATOM 0 HG11 VAL A 93 16.448 6.302 0.643 1.00 35.13 H new ATOM 0 HG12 VAL A 93 15.823 6.738 -0.965 1.00 35.13 H new ATOM 0 HG13 VAL A 93 15.541 7.817 0.422 1.00 35.13 H new ATOM 0 HG21 VAL A 93 14.899 5.608 2.432 1.00 11.44 H new ATOM 0 HG22 VAL A 93 13.942 7.097 2.239 1.00 11.44 H new ATOM 0 HG23 VAL A 93 13.150 5.508 2.117 1.00 11.44 H new ATOM 1253 N CYS A 94 12.030 4.765 -1.288 1.00 70.41 N ATOM 1254 CA CYS A 94 11.007 3.736 -1.389 1.00 31.45 C ATOM 1255 C CYS A 94 10.865 2.979 -0.076 1.00 41.25 C ATOM 1256 O CYS A 94 11.861 2.726 0.608 1.00 50.20 O ATOM 1257 CB CYS A 94 11.385 2.724 -2.451 1.00 54.44 C ATOM 1258 SG CYS A 94 11.540 3.360 -4.140 1.00 71.52 S ATOM 0 H CYS A 94 12.764 4.691 -1.992 1.00 70.41 H new ATOM 0 HA CYS A 94 10.071 4.235 -1.640 1.00 31.45 H new ATOM 0 HB2 CYS A 94 12.334 2.268 -2.168 1.00 54.44 H new ATOM 0 HB3 CYS A 94 10.637 1.931 -2.450 1.00 54.44 H new ATOM 0 HG CYS A 94 12.134 2.475 -4.884 1.00 71.52 H new ATOM 1263 N PRO A 95 9.630 2.600 0.285 1.00 34.00 N ATOM 1264 CA PRO A 95 9.377 1.777 1.481 1.00 50.51 C ATOM 1265 C PRO A 95 10.069 0.431 1.334 1.00 1.03 C ATOM 1266 O PRO A 95 10.550 -0.169 2.297 1.00 22.23 O ATOM 1267 CB PRO A 95 7.863 1.551 1.435 1.00 30.25 C ATOM 1268 CG PRO A 95 7.323 2.640 0.573 1.00 70.43 C ATOM 1269 CD PRO A 95 8.387 2.937 -0.434 1.00 44.42 C ATOM 0 HA PRO A 95 9.732 2.242 2.401 1.00 50.51 H new ATOM 0 HB2 PRO A 95 7.625 0.570 1.023 1.00 30.25 H new ATOM 0 HB3 PRO A 95 7.430 1.591 2.434 1.00 30.25 H new ATOM 0 HG2 PRO A 95 6.400 2.329 0.084 1.00 70.43 H new ATOM 0 HG3 PRO A 95 7.088 3.525 1.164 1.00 70.43 H new ATOM 0 HD2 PRO A 95 8.267 2.337 -1.336 1.00 44.42 H new ATOM 0 HD3 PRO A 95 8.370 3.982 -0.742 1.00 44.42 H new ATOM 1277 N LEU A 96 10.116 -0.017 0.096 1.00 12.12 N ATOM 1278 CA LEU A 96 10.589 -1.339 -0.230 1.00 74.25 C ATOM 1279 C LEU A 96 12.047 -1.270 -0.647 1.00 70.10 C ATOM 1280 O LEU A 96 12.897 -1.935 -0.065 1.00 55.44 O ATOM 1281 CB LEU A 96 9.755 -1.891 -1.390 1.00 3.23 C ATOM 1282 CG LEU A 96 8.234 -1.854 -1.219 1.00 55.23 C ATOM 1283 CD1 LEU A 96 7.556 -2.409 -2.459 1.00 33.53 C ATOM 1284 CD2 LEU A 96 7.794 -2.611 0.023 1.00 13.45 C ATOM 0 H LEU A 96 9.825 0.531 -0.713 1.00 12.12 H new ATOM 0 HA LEU A 96 10.494 -1.989 0.640 1.00 74.25 H new ATOM 0 HB2 LEU A 96 10.010 -1.331 -2.290 1.00 3.23 H new ATOM 0 HB3 LEU A 96 10.053 -2.925 -1.562 1.00 3.23 H new ATOM 0 HG LEU A 96 7.933 -0.815 -1.089 1.00 55.23 H new ATOM 0 HD11 LEU A 96 6.474 -2.378 -2.327 1.00 33.53 H new ATOM 0 HD12 LEU A 96 7.833 -1.808 -3.325 1.00 33.53 H new ATOM 0 HD13 LEU A 96 7.873 -3.440 -2.616 1.00 33.53 H new ATOM 0 HD21 LEU A 96 6.709 -2.564 0.113 1.00 13.45 H new ATOM 0 HD22 LEU A 96 8.107 -3.652 -0.056 1.00 13.45 H new ATOM 0 HD23 LEU A 96 8.251 -2.161 0.904 1.00 13.45 H new ATOM 1296 N ASP A 97 12.325 -0.434 -1.651 1.00 62.04 N ATOM 1297 CA ASP A 97 13.673 -0.317 -2.242 1.00 74.45 C ATOM 1298 C ASP A 97 14.657 0.289 -1.269 1.00 33.25 C ATOM 1299 O ASP A 97 15.824 -0.076 -1.258 1.00 42.30 O ATOM 1300 CB ASP A 97 13.679 0.548 -3.516 1.00 45.14 C ATOM 1301 CG ASP A 97 13.330 -0.157 -4.793 1.00 72.25 C ATOM 1302 OD1 ASP A 97 13.439 -1.380 -4.874 1.00 21.14 O ATOM 1303 OD2 ASP A 97 12.885 0.543 -5.739 1.00 70.22 O ATOM 0 H ASP A 97 11.632 0.180 -2.079 1.00 62.04 H new ATOM 0 HA ASP A 97 13.970 -1.335 -2.492 1.00 74.45 H new ATOM 0 HB2 ASP A 97 12.978 1.371 -3.376 1.00 45.14 H new ATOM 0 HB3 ASP A 97 14.670 0.989 -3.627 1.00 45.14 H new ATOM 1308 N ASN A 98 14.167 1.239 -0.466 1.00 35.04 N ATOM 1309 CA ASN A 98 15.026 2.130 0.340 1.00 30.41 C ATOM 1310 C ASN A 98 15.955 2.890 -0.609 1.00 11.25 C ATOM 1311 O ASN A 98 17.114 3.183 -0.308 1.00 72.21 O ATOM 1312 CB ASN A 98 15.827 1.349 1.397 1.00 11.31 C ATOM 1313 CG ASN A 98 16.549 2.256 2.387 1.00 50.22 C ATOM 1314 OD1 ASN A 98 16.082 3.345 2.707 1.00 4.53 O ATOM 1315 ND2 ASN A 98 17.697 1.814 2.868 1.00 24.22 N ATOM 0 H ASN A 98 13.169 1.416 -0.353 1.00 35.04 H new ATOM 0 HA ASN A 98 14.400 2.834 0.889 1.00 30.41 H new ATOM 0 HB2 ASN A 98 15.152 0.690 1.942 1.00 11.31 H new ATOM 0 HB3 ASN A 98 16.557 0.714 0.895 1.00 11.31 H new ATOM 0 HD21 ASN A 98 18.226 2.383 3.528 1.00 24.22 H new ATOM 0 HD22 ASN A 98 18.054 0.903 2.579 1.00 24.22 H new ATOM 1322 N ARG A 99 15.410 3.225 -1.764 1.00 42.13 N ATOM 1323 CA ARG A 99 16.116 3.952 -2.800 1.00 44.02 C ATOM 1324 C ARG A 99 15.332 5.193 -3.084 1.00 52.14 C ATOM 1325 O ARG A 99 14.141 5.221 -2.805 1.00 11.41 O ATOM 1326 CB ARG A 99 16.209 3.119 -4.077 1.00 74.13 C ATOM 1327 CG ARG A 99 16.980 1.830 -3.927 1.00 21.34 C ATOM 1328 CD ARG A 99 18.455 2.084 -3.669 1.00 61.45 C ATOM 1329 NE ARG A 99 19.192 0.842 -3.450 1.00 34.35 N ATOM 1330 CZ ARG A 99 19.883 0.544 -2.351 1.00 2.50 C ATOM 1331 NH1 ARG A 99 19.993 1.434 -1.364 1.00 44.24 N ATOM 1332 NH2 ARG A 99 20.486 -0.636 -2.250 1.00 34.52 N ATOM 0 H ARG A 99 14.448 2.995 -2.012 1.00 42.13 H new ATOM 0 HA ARG A 99 17.128 4.183 -2.469 1.00 44.02 H new ATOM 0 HB2 ARG A 99 15.200 2.887 -4.419 1.00 74.13 H new ATOM 0 HB3 ARG A 99 16.679 3.721 -4.855 1.00 74.13 H new ATOM 0 HG2 ARG A 99 16.562 1.249 -3.105 1.00 21.34 H new ATOM 0 HG3 ARG A 99 16.867 1.231 -4.831 1.00 21.34 H new ATOM 0 HD2 ARG A 99 18.885 2.617 -4.517 1.00 61.45 H new ATOM 0 HD3 ARG A 99 18.565 2.730 -2.798 1.00 61.45 H new ATOM 0 HE ARG A 99 19.176 0.148 -4.198 1.00 34.35 H new ATOM 0 HH11 ARG A 99 19.547 2.347 -1.449 1.00 44.24 H new ATOM 0 HH12 ARG A 99 20.523 1.201 -0.524 1.00 44.24 H new ATOM 0 HH21 ARG A 99 20.419 -1.310 -3.013 1.00 34.52 H new ATOM 0 HH22 ARG A 99 21.016 -0.868 -1.410 1.00 34.52 H new ATOM 1346 N GLU A 100 15.975 6.201 -3.614 1.00 51.15 N ATOM 1347 CA GLU A 100 15.324 7.478 -3.849 1.00 32.21 C ATOM 1348 C GLU A 100 14.122 7.280 -4.770 1.00 24.33 C ATOM 1349 O GLU A 100 14.263 6.818 -5.916 1.00 52.10 O ATOM 1350 CB GLU A 100 16.322 8.448 -4.480 1.00 23.43 C ATOM 1351 CG GLU A 100 15.811 9.867 -4.655 1.00 70.34 C ATOM 1352 CD GLU A 100 16.845 10.770 -5.285 1.00 0.12 C ATOM 1353 OE1 GLU A 100 17.994 10.827 -4.778 1.00 73.04 O ATOM 1354 OE2 GLU A 100 16.532 11.432 -6.292 1.00 53.42 O ATOM 0 H GLU A 100 16.955 6.168 -3.895 1.00 51.15 H new ATOM 0 HA GLU A 100 14.976 7.892 -2.903 1.00 32.21 H new ATOM 0 HB2 GLU A 100 17.220 8.474 -3.863 1.00 23.43 H new ATOM 0 HB3 GLU A 100 16.616 8.060 -5.455 1.00 23.43 H new ATOM 0 HG2 GLU A 100 14.915 9.855 -5.275 1.00 70.34 H new ATOM 0 HG3 GLU A 100 15.522 10.270 -3.684 1.00 70.34 H new ATOM 1361 N TRP A 101 12.943 7.620 -4.264 1.00 21.35 N ATOM 1362 CA TRP A 101 11.725 7.397 -5.002 1.00 64.20 C ATOM 1363 C TRP A 101 11.553 8.430 -6.105 1.00 25.11 C ATOM 1364 O TRP A 101 11.782 9.634 -5.896 1.00 43.01 O ATOM 1365 CB TRP A 101 10.503 7.399 -4.062 1.00 42.20 C ATOM 1366 CG TRP A 101 9.209 7.531 -4.804 1.00 31.05 C ATOM 1367 CD1 TRP A 101 8.591 8.687 -5.152 1.00 70.51 C ATOM 1368 CD2 TRP A 101 8.395 6.481 -5.310 1.00 41.32 C ATOM 1369 NE1 TRP A 101 7.447 8.423 -5.840 1.00 62.51 N ATOM 1370 CE2 TRP A 101 7.299 7.081 -5.951 1.00 72.10 C ATOM 1371 CE3 TRP A 101 8.481 5.100 -5.284 1.00 62.32 C ATOM 1372 CZ2 TRP A 101 6.297 6.347 -6.565 1.00 44.12 C ATOM 1373 CZ3 TRP A 101 7.484 4.366 -5.891 1.00 51.24 C ATOM 1374 CH2 TRP A 101 6.406 4.997 -6.526 1.00 2.41 C ATOM 0 H TRP A 101 12.814 8.049 -3.348 1.00 21.35 H new ATOM 0 HA TRP A 101 11.796 6.414 -5.468 1.00 64.20 H new ATOM 0 HB2 TRP A 101 10.493 6.476 -3.482 1.00 42.20 H new ATOM 0 HB3 TRP A 101 10.596 8.221 -3.352 1.00 42.20 H new ATOM 0 HD1 TRP A 101 8.955 9.676 -4.917 1.00 70.51 H new ATOM 0 HE1 TRP A 101 6.805 9.123 -6.212 1.00 62.51 H new ATOM 0 HE3 TRP A 101 9.311 4.608 -4.799 1.00 62.32 H new ATOM 0 HZ2 TRP A 101 5.464 6.831 -7.054 1.00 44.12 H new ATOM 0 HZ3 TRP A 101 7.535 3.287 -5.877 1.00 51.24 H new ATOM 0 HH2 TRP A 101 5.644 4.393 -6.996 1.00 2.41 H new ATOM 1385 N GLU A 102 11.144 7.957 -7.273 1.00 1.21 N ATOM 1386 CA GLU A 102 10.867 8.810 -8.406 1.00 54.12 C ATOM 1387 C GLU A 102 9.566 8.372 -9.075 1.00 24.24 C ATOM 1388 O GLU A 102 9.298 7.165 -9.204 1.00 1.34 O ATOM 1389 CB GLU A 102 12.036 8.758 -9.388 1.00 21.41 C ATOM 1390 CG GLU A 102 13.312 9.361 -8.826 1.00 2.43 C ATOM 1391 CD GLU A 102 14.474 9.277 -9.766 1.00 21.22 C ATOM 1392 OE1 GLU A 102 14.892 8.153 -10.105 1.00 23.34 O ATOM 1393 OE2 GLU A 102 15.010 10.342 -10.145 1.00 14.55 O ATOM 0 H GLU A 102 10.996 6.965 -7.456 1.00 1.21 H new ATOM 0 HA GLU A 102 10.748 9.840 -8.070 1.00 54.12 H new ATOM 0 HB2 GLU A 102 12.223 7.721 -9.667 1.00 21.41 H new ATOM 0 HB3 GLU A 102 11.761 9.288 -10.300 1.00 21.41 H new ATOM 0 HG2 GLU A 102 13.131 10.406 -8.576 1.00 2.43 H new ATOM 0 HG3 GLU A 102 13.568 8.851 -7.897 1.00 2.43 H new ATOM 1400 N PHE A 103 8.770 9.334 -9.513 1.00 51.42 N ATOM 1401 CA PHE A 103 7.482 9.035 -10.114 1.00 64.52 C ATOM 1402 C PHE A 103 7.630 8.800 -11.595 1.00 34.51 C ATOM 1403 O PHE A 103 8.082 9.678 -12.338 1.00 4.30 O ATOM 1404 CB PHE A 103 6.485 10.191 -9.915 1.00 2.43 C ATOM 1405 CG PHE A 103 5.958 10.376 -8.531 1.00 54.45 C ATOM 1406 CD1 PHE A 103 4.907 9.617 -8.079 1.00 63.52 C ATOM 1407 CD2 PHE A 103 6.501 11.323 -7.694 1.00 34.34 C ATOM 1408 CE1 PHE A 103 4.397 9.788 -6.809 1.00 54.42 C ATOM 1409 CE2 PHE A 103 6.000 11.507 -6.420 1.00 32.54 C ATOM 1410 CZ PHE A 103 4.944 10.739 -5.978 1.00 75.34 C ATOM 0 H PHE A 103 8.994 10.328 -9.463 1.00 51.42 H new ATOM 0 HA PHE A 103 7.104 8.139 -9.622 1.00 64.52 H new ATOM 0 HB2 PHE A 103 6.969 11.118 -10.224 1.00 2.43 H new ATOM 0 HB3 PHE A 103 5.640 10.034 -10.585 1.00 2.43 H new ATOM 0 HD1 PHE A 103 4.472 8.873 -8.730 1.00 63.52 H new ATOM 0 HD2 PHE A 103 7.327 11.929 -8.036 1.00 34.34 H new ATOM 0 HE1 PHE A 103 3.573 9.179 -6.468 1.00 54.42 H new ATOM 0 HE2 PHE A 103 6.435 12.252 -5.771 1.00 32.54 H new ATOM 0 HZ PHE A 103 4.548 10.883 -4.984 1.00 75.34 H new ATOM 1420 N GLN A 104 7.273 7.610 -12.024 1.00 33.25 N ATOM 1421 CA GLN A 104 7.206 7.305 -13.439 1.00 40.22 C ATOM 1422 C GLN A 104 5.956 7.957 -14.014 1.00 43.44 C ATOM 1423 O GLN A 104 5.973 8.552 -15.096 1.00 22.10 O ATOM 1424 CB GLN A 104 7.165 5.791 -13.650 1.00 72.32 C ATOM 1425 CG GLN A 104 7.214 5.375 -15.103 1.00 33.24 C ATOM 1426 CD GLN A 104 8.512 5.774 -15.762 1.00 32.32 C ATOM 1427 OE1 GLN A 104 9.507 5.069 -15.663 1.00 61.13 O ATOM 1428 NE2 GLN A 104 8.508 6.906 -16.433 1.00 13.42 N ATOM 0 H GLN A 104 7.023 6.833 -11.412 1.00 33.25 H new ATOM 0 HA GLN A 104 8.089 7.692 -13.947 1.00 40.22 H new ATOM 0 HB2 GLN A 104 8.005 5.337 -13.124 1.00 72.32 H new ATOM 0 HB3 GLN A 104 6.255 5.395 -13.199 1.00 72.32 H new ATOM 0 HG2 GLN A 104 7.088 4.295 -15.175 1.00 33.24 H new ATOM 0 HG3 GLN A 104 6.381 5.830 -15.639 1.00 33.24 H new ATOM 0 HE21 GLN A 104 7.655 7.462 -16.489 1.00 13.42 H new ATOM 0 HE22 GLN A 104 9.358 7.227 -16.897 1.00 13.42 H new