USER MOD reduce.3.24.130724 H: found=0, std=0, add=433, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 423 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 75 CYS SG : rot -109:sc= 0.883 USER MOD Set 1.2: A 77 HIS :FLIP no HE2:sc= -3.67! C(o=-4.6!,f=-2.5!) USER MOD Set 1.3: A 94 CYS SG : rot 165:sc= 0.266 USER MOD Set 2.1: A 42 CYS SG : rot 30:sc= 0.856 USER MOD Set 2.2: A 45 CYS SG : rot -63:sc= 0.63 USER MOD Set 2.3: A 53 CYS SG : rot 91:sc= 1.46 USER MOD Set 2.4: A 56 CYS SG : rot 148:sc= -1.03! USER MOD Set 2.5: A 68 CYS SG : rot 135:sc= 1.67 USER MOD Set 2.6: A 69 THR OG1 : rot 170:sc= -1.48! USER MOD Set 2.7: A 80 HIS : no HE2:sc= -0.36 K(o=1.5,f=-0.74) USER MOD Set 2.8: A 82 HIS : no HD1:sc= -0.169 K(o=1.5,f=0.8) USER MOD Set 2.9: A 83 CYS SG : rot -175:sc= -0.0837 USER MOD Single : A 41 ASN : amide:sc= 0.171 X(o=0.17,f=0) USER MOD Single : A 47 ASN : amide:sc= 0.532 K(o=0.53,f=-2.1!) USER MOD Single : A 48 HIS : no HD1:sc= -0.423 K(o=-0.42,f=-3.8!) USER MOD Single : A 50 MET CE :methyl 165:sc= -0.0307 (180deg=-0.318) USER MOD Single : A 57 GLN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 76 ASN : amide:sc= -0.209 K(o=-0.21,f=-1.2) USER MOD Single : A 85 SER OG : rot 101:sc= 1.23 USER MOD Single : A 89 LYS NZ :NH3+ -174:sc=-0.00718 (180deg=-0.0864) USER MOD Single : A 90 THR OG1 : rot 6:sc= 0.859 USER MOD Single : A 92 GLN : amide:sc= -0.348 K(o=-0.35,f=-1.3) USER MOD Single : A 98 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 104 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 436 N ASP A 40 1.633 -5.010 -6.530 1.00 31.41 N ATOM 437 CA ASP A 40 0.341 -4.679 -7.106 1.00 41.41 C ATOM 438 C ASP A 40 -0.628 -4.369 -5.985 1.00 22.55 C ATOM 439 O ASP A 40 -1.844 -4.497 -6.115 1.00 24.34 O ATOM 440 CB ASP A 40 -0.218 -5.747 -8.078 1.00 2.10 C ATOM 441 CG ASP A 40 -0.665 -7.030 -7.425 1.00 62.15 C ATOM 442 OD1 ASP A 40 0.180 -7.905 -7.188 1.00 1.31 O ATOM 443 OD2 ASP A 40 -1.891 -7.190 -7.179 1.00 64.24 O ATOM 0 HA ASP A 40 0.479 -3.799 -7.735 1.00 41.41 H new ATOM 0 HB2 ASP A 40 -1.062 -5.319 -8.618 1.00 2.10 H new ATOM 0 HB3 ASP A 40 0.548 -5.981 -8.817 1.00 2.10 H new ATOM 448 N ASN A 41 -0.075 -3.946 -4.871 1.00 14.35 N ATOM 449 CA ASN A 41 -0.855 -3.392 -3.803 1.00 54.41 C ATOM 450 C ASN A 41 -0.092 -2.237 -3.210 1.00 51.12 C ATOM 451 O ASN A 41 1.120 -2.140 -3.374 1.00 1.33 O ATOM 452 CB ASN A 41 -1.210 -4.434 -2.710 1.00 50.22 C ATOM 453 CG ASN A 41 -0.055 -4.817 -1.780 1.00 52.54 C ATOM 454 OD1 ASN A 41 0.697 -5.745 -2.049 1.00 54.11 O ATOM 455 ND2 ASN A 41 0.074 -4.116 -0.664 1.00 41.41 N ATOM 0 H ASN A 41 0.928 -3.979 -4.686 1.00 14.35 H new ATOM 0 HA ASN A 41 -1.807 -3.055 -4.213 1.00 54.41 H new ATOM 0 HB2 ASN A 41 -2.027 -4.040 -2.106 1.00 50.22 H new ATOM 0 HB3 ASN A 41 -1.579 -5.337 -3.196 1.00 50.22 H new ATOM 0 HD21 ASN A 41 0.815 -4.344 -0.001 1.00 41.41 H new ATOM 0 HD22 ASN A 41 -0.568 -3.348 -0.467 1.00 41.41 H new ATOM 462 N CYS A 42 -0.791 -1.365 -2.543 1.00 52.44 N ATOM 463 CA CYS A 42 -0.174 -0.273 -1.870 1.00 2.41 C ATOM 464 C CYS A 42 0.221 -0.777 -0.518 1.00 44.25 C ATOM 465 O CYS A 42 -0.609 -1.300 0.194 1.00 42.20 O ATOM 466 CB CYS A 42 -1.181 0.867 -1.714 1.00 11.05 C ATOM 467 SG CYS A 42 -0.476 2.473 -1.198 1.00 22.02 S ATOM 0 H CYS A 42 -1.807 -1.396 -2.454 1.00 52.44 H new ATOM 0 HA CYS A 42 0.687 0.100 -2.424 1.00 2.41 H new ATOM 0 HB2 CYS A 42 -1.698 1.005 -2.664 1.00 11.05 H new ATOM 0 HB3 CYS A 42 -1.932 0.568 -0.983 1.00 11.05 H new ATOM 0 HG CYS A 42 0.743 2.574 -1.639 1.00 22.02 H new ATOM 472 N ALA A 43 1.468 -0.653 -0.166 1.00 60.41 N ATOM 473 CA ALA A 43 1.905 -1.137 1.127 1.00 1.32 C ATOM 474 C ALA A 43 1.791 -0.035 2.158 1.00 33.15 C ATOM 475 O ALA A 43 1.793 -0.283 3.359 1.00 43.30 O ATOM 476 CB ALA A 43 3.335 -1.643 1.046 1.00 4.13 C ATOM 0 H ALA A 43 2.196 -0.229 -0.740 1.00 60.41 H new ATOM 0 HA ALA A 43 1.264 -1.966 1.428 1.00 1.32 H new ATOM 0 HB1 ALA A 43 3.649 -2.003 2.025 1.00 4.13 H new ATOM 0 HB2 ALA A 43 3.392 -2.458 0.324 1.00 4.13 H new ATOM 0 HB3 ALA A 43 3.991 -0.832 0.730 1.00 4.13 H new ATOM 482 N ILE A 44 1.682 1.185 1.663 1.00 14.34 N ATOM 483 CA ILE A 44 1.689 2.371 2.500 1.00 24.42 C ATOM 484 C ILE A 44 0.412 2.443 3.339 1.00 12.21 C ATOM 485 O ILE A 44 0.457 2.692 4.545 1.00 21.31 O ATOM 486 CB ILE A 44 1.840 3.612 1.620 1.00 35.23 C ATOM 487 CG1 ILE A 44 3.099 3.441 0.772 1.00 32.31 C ATOM 488 CG2 ILE A 44 1.932 4.873 2.474 1.00 12.25 C ATOM 489 CD1 ILE A 44 3.312 4.520 -0.253 1.00 21.02 C ATOM 0 H ILE A 44 1.586 1.381 0.667 1.00 14.34 H new ATOM 0 HA ILE A 44 2.533 2.323 3.188 1.00 24.42 H new ATOM 0 HB ILE A 44 0.967 3.720 0.976 1.00 35.23 H new ATOM 0 HG12 ILE A 44 3.965 3.409 1.433 1.00 32.31 H new ATOM 0 HG13 ILE A 44 3.051 2.478 0.263 1.00 32.31 H new ATOM 0 HG21 ILE A 44 2.039 5.744 1.827 1.00 12.25 H new ATOM 0 HG22 ILE A 44 1.026 4.974 3.072 1.00 12.25 H new ATOM 0 HG23 ILE A 44 2.797 4.803 3.134 1.00 12.25 H new ATOM 0 HD11 ILE A 44 4.228 4.318 -0.808 1.00 21.02 H new ATOM 0 HD12 ILE A 44 2.467 4.540 -0.941 1.00 21.02 H new ATOM 0 HD13 ILE A 44 3.396 5.485 0.247 1.00 21.02 H new ATOM 501 N CYS A 45 -0.710 2.199 2.693 1.00 70.12 N ATOM 502 CA CYS A 45 -1.986 2.079 3.380 1.00 30.14 C ATOM 503 C CYS A 45 -2.250 0.614 3.627 1.00 22.52 C ATOM 504 O CYS A 45 -2.951 0.219 4.567 1.00 3.22 O ATOM 505 CB CYS A 45 -3.099 2.649 2.498 1.00 73.01 C ATOM 506 SG CYS A 45 -3.219 1.888 0.843 1.00 23.10 S ATOM 0 H CYS A 45 -0.767 2.078 1.682 1.00 70.12 H new ATOM 0 HA CYS A 45 -1.960 2.628 4.321 1.00 30.14 H new ATOM 0 HB2 CYS A 45 -4.052 2.524 3.012 1.00 73.01 H new ATOM 0 HB3 CYS A 45 -2.939 3.721 2.380 1.00 73.01 H new ATOM 0 HG CYS A 45 -2.122 2.111 0.182 1.00 23.10 H new ATOM 511 N ARG A 46 -1.654 -0.171 2.758 1.00 13.40 N ATOM 512 CA ARG A 46 -1.788 -1.588 2.702 1.00 52.45 C ATOM 513 C ARG A 46 -3.175 -2.035 2.258 1.00 72.44 C ATOM 514 O ARG A 46 -3.917 -2.715 2.971 1.00 12.01 O ATOM 515 CB ARG A 46 -1.163 -2.309 3.902 1.00 45.02 C ATOM 516 CG ARG A 46 -1.214 -3.826 3.858 1.00 13.12 C ATOM 517 CD ARG A 46 -0.250 -4.427 4.866 1.00 1.12 C ATOM 518 NE ARG A 46 -0.408 -3.874 6.213 1.00 52.34 N ATOM 519 CZ ARG A 46 0.463 -4.075 7.205 1.00 33.12 C ATOM 520 NH1 ARG A 46 1.493 -4.898 7.034 1.00 34.25 N ATOM 521 NH2 ARG A 46 0.305 -3.454 8.362 1.00 55.54 N ATOM 0 H ARG A 46 -1.031 0.194 2.037 1.00 13.40 H new ATOM 0 HA ARG A 46 -1.159 -1.944 1.886 1.00 52.45 H new ATOM 0 HB2 ARG A 46 -0.121 -2.001 3.985 1.00 45.02 H new ATOM 0 HB3 ARG A 46 -1.668 -1.973 4.808 1.00 45.02 H new ATOM 0 HG2 ARG A 46 -2.228 -4.167 4.069 1.00 13.12 H new ATOM 0 HG3 ARG A 46 -0.963 -4.174 2.856 1.00 13.12 H new ATOM 0 HD2 ARG A 46 -0.399 -5.506 4.903 1.00 1.12 H new ATOM 0 HD3 ARG A 46 0.772 -4.258 4.528 1.00 1.12 H new ATOM 0 HE ARG A 46 -1.231 -3.302 6.404 1.00 52.34 H new ATOM 0 HH11 ARG A 46 1.620 -5.378 6.143 1.00 34.25 H new ATOM 0 HH12 ARG A 46 2.157 -5.049 7.794 1.00 34.25 H new ATOM 0 HH21 ARG A 46 -0.483 -2.821 8.497 1.00 55.54 H new ATOM 0 HH22 ARG A 46 0.971 -3.609 9.119 1.00 55.54 H new ATOM 535 N ASN A 47 -3.520 -1.578 1.058 1.00 74.20 N ATOM 536 CA ASN A 47 -4.704 -2.028 0.333 1.00 34.42 C ATOM 537 C ASN A 47 -4.272 -2.303 -1.110 1.00 62.31 C ATOM 538 O ASN A 47 -3.099 -2.137 -1.421 1.00 13.21 O ATOM 539 CB ASN A 47 -5.820 -0.976 0.369 1.00 12.30 C ATOM 540 CG ASN A 47 -7.194 -1.596 0.184 1.00 54.24 C ATOM 541 OD1 ASN A 47 -7.432 -2.727 0.609 1.00 43.04 O ATOM 542 ND2 ASN A 47 -8.098 -0.883 -0.446 1.00 42.32 N ATOM 0 H ASN A 47 -2.978 -0.875 0.555 1.00 74.20 H new ATOM 0 HA ASN A 47 -5.108 -2.927 0.799 1.00 34.42 H new ATOM 0 HB2 ASN A 47 -5.787 -0.445 1.321 1.00 12.30 H new ATOM 0 HB3 ASN A 47 -5.647 -0.238 -0.414 1.00 12.30 H new ATOM 0 HD21 ASN A 47 -9.033 -1.263 -0.597 1.00 42.32 H new ATOM 0 HD22 ASN A 47 -7.866 0.051 -0.785 1.00 42.32 H new ATOM 549 N HIS A 48 -5.180 -2.705 -1.992 1.00 64.12 N ATOM 550 CA HIS A 48 -4.778 -3.113 -3.356 1.00 2.44 C ATOM 551 C HIS A 48 -4.312 -1.907 -4.224 1.00 51.34 C ATOM 552 O HIS A 48 -4.571 -0.746 -3.881 1.00 61.04 O ATOM 553 CB HIS A 48 -5.871 -3.932 -4.048 1.00 52.32 C ATOM 554 CG HIS A 48 -5.359 -4.722 -5.214 1.00 21.20 C ATOM 555 ND1 HIS A 48 -5.760 -4.516 -6.513 1.00 25.31 N ATOM 556 CD2 HIS A 48 -4.449 -5.724 -5.261 1.00 53.42 C ATOM 557 CE1 HIS A 48 -5.121 -5.361 -7.309 1.00 63.34 C ATOM 558 NE2 HIS A 48 -4.321 -6.103 -6.571 1.00 62.02 N ATOM 0 H HIS A 48 -6.181 -2.761 -1.805 1.00 64.12 H new ATOM 0 HA HIS A 48 -3.911 -3.764 -3.246 1.00 2.44 H new ATOM 0 HB2 HIS A 48 -6.321 -4.612 -3.325 1.00 52.32 H new ATOM 0 HB3 HIS A 48 -6.660 -3.261 -4.389 1.00 52.32 H new ATOM 0 HD2 HIS A 48 -3.921 -6.147 -4.419 1.00 53.42 H new ATOM 0 HE1 HIS A 48 -5.236 -5.430 -8.381 1.00 63.34 H new ATOM 0 HE2 HIS A 48 -3.707 -6.839 -6.918 1.00 62.02 H new ATOM 566 N ILE A 49 -3.627 -2.199 -5.346 1.00 10.24 N ATOM 567 CA ILE A 49 -2.904 -1.176 -6.109 1.00 25.23 C ATOM 568 C ILE A 49 -3.777 -0.084 -6.693 1.00 34.44 C ATOM 569 O ILE A 49 -3.500 1.097 -6.509 1.00 43.34 O ATOM 570 CB ILE A 49 -2.044 -1.781 -7.272 1.00 50.24 C ATOM 571 CG1 ILE A 49 -1.333 -0.680 -8.053 1.00 23.43 C ATOM 572 CG2 ILE A 49 -2.885 -2.630 -8.228 1.00 43.40 C ATOM 573 CD1 ILE A 49 -0.451 0.189 -7.202 1.00 3.12 C ATOM 0 H ILE A 49 -3.562 -3.137 -5.741 1.00 10.24 H new ATOM 0 HA ILE A 49 -2.258 -0.726 -5.355 1.00 25.23 H new ATOM 0 HB ILE A 49 -1.302 -2.430 -6.808 1.00 50.24 H new ATOM 0 HG12 ILE A 49 -0.730 -1.135 -8.839 1.00 23.43 H new ATOM 0 HG13 ILE A 49 -2.079 -0.055 -8.544 1.00 23.43 H new ATOM 0 HG21 ILE A 49 -2.248 -3.028 -9.017 1.00 43.40 H new ATOM 0 HG22 ILE A 49 -3.340 -3.454 -7.678 1.00 43.40 H new ATOM 0 HG23 ILE A 49 -3.667 -2.013 -8.670 1.00 43.40 H new ATOM 0 HD11 ILE A 49 0.021 0.949 -7.825 1.00 3.12 H new ATOM 0 HD12 ILE A 49 -1.051 0.673 -6.432 1.00 3.12 H new ATOM 0 HD13 ILE A 49 0.318 -0.423 -6.731 1.00 3.12 H new ATOM 585 N MET A 50 -4.826 -0.440 -7.349 1.00 12.21 N ATOM 586 CA MET A 50 -5.557 0.546 -8.072 1.00 30.14 C ATOM 587 C MET A 50 -7.026 0.419 -7.792 1.00 55.22 C ATOM 588 O MET A 50 -7.765 -0.278 -8.482 1.00 11.43 O ATOM 589 CB MET A 50 -5.178 0.504 -9.567 1.00 31.23 C ATOM 590 CG MET A 50 -5.860 1.531 -10.452 1.00 72.42 C ATOM 591 SD MET A 50 -5.262 1.494 -12.159 1.00 70.45 S ATOM 592 CE MET A 50 -5.847 -0.112 -12.695 1.00 23.31 C ATOM 0 H MET A 50 -5.194 -1.390 -7.402 1.00 12.21 H new ATOM 0 HA MET A 50 -5.284 1.544 -7.731 1.00 30.14 H new ATOM 0 HB2 MET A 50 -4.100 0.638 -9.653 1.00 31.23 H new ATOM 0 HB3 MET A 50 -5.408 -0.489 -9.953 1.00 31.23 H new ATOM 0 HG2 MET A 50 -6.935 1.353 -10.445 1.00 72.42 H new ATOM 0 HG3 MET A 50 -5.699 2.526 -10.037 1.00 72.42 H new ATOM 0 HE1 MET A 50 -5.795 -0.174 -13.782 1.00 23.31 H new ATOM 0 HE2 MET A 50 -5.223 -0.891 -12.257 1.00 23.31 H new ATOM 0 HE3 MET A 50 -6.879 -0.250 -12.372 1.00 23.31 H new ATOM 602 N ASP A 51 -7.400 1.062 -6.716 1.00 40.33 N ATOM 603 CA ASP A 51 -8.733 1.074 -6.159 1.00 33.54 C ATOM 604 C ASP A 51 -8.689 2.119 -5.042 1.00 40.42 C ATOM 605 O ASP A 51 -7.728 2.896 -4.976 1.00 74.54 O ATOM 606 CB ASP A 51 -9.087 -0.320 -5.585 1.00 13.51 C ATOM 607 CG ASP A 51 -10.576 -0.501 -5.313 1.00 71.45 C ATOM 608 OD1 ASP A 51 -11.044 -0.125 -4.213 1.00 13.03 O ATOM 609 OD2 ASP A 51 -11.288 -1.026 -6.187 1.00 72.30 O ATOM 0 H ASP A 51 -6.746 1.625 -6.172 1.00 40.33 H new ATOM 0 HA ASP A 51 -9.489 1.310 -6.907 1.00 33.54 H new ATOM 0 HB2 ASP A 51 -8.757 -1.088 -6.285 1.00 13.51 H new ATOM 0 HB3 ASP A 51 -8.534 -0.474 -4.658 1.00 13.51 H new ATOM 614 N LEU A 52 -9.678 2.148 -4.189 1.00 54.23 N ATOM 615 CA LEU A 52 -9.710 3.063 -3.063 1.00 61.34 C ATOM 616 C LEU A 52 -8.723 2.634 -1.979 1.00 5.14 C ATOM 617 O LEU A 52 -8.456 1.446 -1.811 1.00 1.31 O ATOM 618 CB LEU A 52 -11.122 3.133 -2.494 1.00 64.13 C ATOM 619 CG LEU A 52 -12.162 3.830 -3.374 1.00 53.21 C ATOM 620 CD1 LEU A 52 -13.557 3.615 -2.822 1.00 71.40 C ATOM 621 CD2 LEU A 52 -11.861 5.315 -3.404 1.00 2.24 C ATOM 0 H LEU A 52 -10.492 1.537 -4.250 1.00 54.23 H new ATOM 0 HA LEU A 52 -9.415 4.052 -3.414 1.00 61.34 H new ATOM 0 HB2 LEU A 52 -11.464 2.117 -2.296 1.00 64.13 H new ATOM 0 HB3 LEU A 52 -11.081 3.649 -1.535 1.00 64.13 H new ATOM 0 HG LEU A 52 -12.116 3.412 -4.379 1.00 53.21 H new ATOM 0 HD11 LEU A 52 -14.283 4.118 -3.461 1.00 71.40 H new ATOM 0 HD12 LEU A 52 -13.777 2.548 -2.794 1.00 71.40 H new ATOM 0 HD13 LEU A 52 -13.616 4.024 -1.814 1.00 71.40 H new ATOM 0 HD21 LEU A 52 -12.596 5.823 -4.029 1.00 2.24 H new ATOM 0 HD22 LEU A 52 -11.906 5.716 -2.391 1.00 2.24 H new ATOM 0 HD23 LEU A 52 -10.864 5.476 -3.814 1.00 2.24 H new ATOM 633 N CYS A 53 -8.160 3.603 -1.274 1.00 61.32 N ATOM 634 CA CYS A 53 -7.260 3.327 -0.164 1.00 63.12 C ATOM 635 C CYS A 53 -8.055 2.860 1.056 1.00 44.33 C ATOM 636 O CYS A 53 -9.268 2.660 0.978 1.00 13.54 O ATOM 637 CB CYS A 53 -6.484 4.600 0.211 1.00 54.21 C ATOM 638 SG CYS A 53 -5.703 5.467 -1.187 1.00 31.23 S ATOM 0 H CYS A 53 -8.312 4.596 -1.453 1.00 61.32 H new ATOM 0 HA CYS A 53 -6.565 2.545 -0.470 1.00 63.12 H new ATOM 0 HB2 CYS A 53 -7.165 5.289 0.711 1.00 54.21 H new ATOM 0 HB3 CYS A 53 -5.711 4.336 0.933 1.00 54.21 H new ATOM 0 HG CYS A 53 -6.523 6.360 -1.657 1.00 31.23 H new ATOM 643 N ILE A 54 -7.356 2.720 2.169 1.00 52.22 N ATOM 644 CA ILE A 54 -7.917 2.308 3.460 1.00 13.23 C ATOM 645 C ILE A 54 -9.209 3.018 3.832 1.00 42.13 C ATOM 646 O ILE A 54 -10.292 2.464 3.703 1.00 53.34 O ATOM 647 CB ILE A 54 -6.883 2.507 4.578 1.00 51.44 C ATOM 648 CG1 ILE A 54 -6.069 3.803 4.341 1.00 70.13 C ATOM 649 CG2 ILE A 54 -5.995 1.307 4.690 1.00 31.44 C ATOM 650 CD1 ILE A 54 -4.977 4.048 5.343 1.00 23.13 C ATOM 0 H ILE A 54 -6.352 2.893 2.209 1.00 52.22 H new ATOM 0 HA ILE A 54 -8.165 1.252 3.349 1.00 13.23 H new ATOM 0 HB ILE A 54 -7.407 2.618 5.527 1.00 51.44 H new ATOM 0 HG12 ILE A 54 -5.628 3.762 3.345 1.00 70.13 H new ATOM 0 HG13 ILE A 54 -6.752 4.652 4.353 1.00 70.13 H new ATOM 0 HG21 ILE A 54 -5.268 1.465 5.487 1.00 31.44 H new ATOM 0 HG22 ILE A 54 -6.598 0.428 4.918 1.00 31.44 H new ATOM 0 HG23 ILE A 54 -5.471 1.153 3.747 1.00 31.44 H new ATOM 0 HD11 ILE A 54 -4.461 4.976 5.099 1.00 23.13 H new ATOM 0 HD12 ILE A 54 -5.409 4.125 6.341 1.00 23.13 H new ATOM 0 HD13 ILE A 54 -4.268 3.221 5.318 1.00 23.13 H new ATOM 662 N GLU A 55 -9.102 4.220 4.323 1.00 60.10 N ATOM 663 CA GLU A 55 -10.263 4.986 4.666 1.00 34.42 C ATOM 664 C GLU A 55 -10.985 5.425 3.431 1.00 55.14 C ATOM 665 O GLU A 55 -12.186 5.592 3.450 1.00 64.13 O ATOM 666 CB GLU A 55 -9.913 6.171 5.532 1.00 0.24 C ATOM 667 CG GLU A 55 -9.213 5.763 6.817 1.00 64.12 C ATOM 668 CD GLU A 55 -9.107 6.894 7.810 1.00 14.54 C ATOM 669 OE1 GLU A 55 -10.167 7.388 8.264 1.00 61.42 O ATOM 670 OE2 GLU A 55 -7.975 7.273 8.179 1.00 54.14 O ATOM 0 H GLU A 55 -8.214 4.692 4.495 1.00 60.10 H new ATOM 0 HA GLU A 55 -10.925 4.343 5.246 1.00 34.42 H new ATOM 0 HB2 GLU A 55 -9.271 6.850 4.971 1.00 0.24 H new ATOM 0 HB3 GLU A 55 -10.822 6.721 5.776 1.00 0.24 H new ATOM 0 HG2 GLU A 55 -9.755 4.935 7.273 1.00 64.12 H new ATOM 0 HG3 GLU A 55 -8.213 5.398 6.581 1.00 64.12 H new ATOM 677 N CYS A 56 -10.236 5.582 2.344 1.00 70.21 N ATOM 678 CA CYS A 56 -10.790 6.116 1.096 1.00 55.55 C ATOM 679 C CYS A 56 -11.931 5.249 0.553 1.00 43.14 C ATOM 680 O CYS A 56 -12.888 5.771 -0.009 1.00 2.25 O ATOM 681 CB CYS A 56 -9.710 6.264 0.038 1.00 44.53 C ATOM 682 SG CYS A 56 -8.421 7.477 0.446 1.00 65.31 S ATOM 0 H CYS A 56 -9.244 5.348 2.298 1.00 70.21 H new ATOM 0 HA CYS A 56 -11.197 7.099 1.332 1.00 55.55 H new ATOM 0 HB2 CYS A 56 -9.241 5.293 -0.123 1.00 44.53 H new ATOM 0 HB3 CYS A 56 -10.178 6.552 -0.904 1.00 44.53 H new ATOM 0 HG CYS A 56 -7.287 7.092 -0.059 1.00 65.31 H new ATOM 687 N GLN A 57 -11.826 3.937 0.710 1.00 23.11 N ATOM 688 CA GLN A 57 -12.924 3.052 0.319 1.00 52.25 C ATOM 689 C GLN A 57 -14.201 3.346 1.096 1.00 54.21 C ATOM 690 O GLN A 57 -15.288 3.380 0.531 1.00 34.54 O ATOM 691 CB GLN A 57 -12.534 1.577 0.407 1.00 12.13 C ATOM 692 CG GLN A 57 -12.032 1.154 1.756 1.00 64.52 C ATOM 693 CD GLN A 57 -11.586 -0.292 1.802 1.00 73.12 C ATOM 694 OE1 GLN A 57 -11.123 -0.845 0.800 1.00 62.12 O ATOM 695 NE2 GLN A 57 -11.721 -0.918 2.959 1.00 54.31 N ATOM 0 H GLN A 57 -11.009 3.464 1.098 1.00 23.11 H new ATOM 0 HA GLN A 57 -13.134 3.262 -0.730 1.00 52.25 H new ATOM 0 HB2 GLN A 57 -13.399 0.968 0.146 1.00 12.13 H new ATOM 0 HB3 GLN A 57 -11.764 1.371 -0.336 1.00 12.13 H new ATOM 0 HG2 GLN A 57 -11.197 1.794 2.042 1.00 64.52 H new ATOM 0 HG3 GLN A 57 -12.819 1.308 2.494 1.00 64.52 H new ATOM 0 HE21 GLN A 57 -12.108 -0.425 3.764 1.00 54.31 H new ATOM 0 HE22 GLN A 57 -11.438 -1.894 3.047 1.00 54.31 H new ATOM 816 N GLU A 67 -10.357 3.921 -8.575 1.00 2.32 N ATOM 817 CA GLU A 67 -9.040 4.013 -8.046 1.00 44.13 C ATOM 818 C GLU A 67 -8.971 5.345 -7.343 1.00 32.12 C ATOM 819 O GLU A 67 -9.426 6.332 -7.892 1.00 41.25 O ATOM 820 CB GLU A 67 -7.997 3.956 -9.173 1.00 40.15 C ATOM 821 CG GLU A 67 -8.173 5.018 -10.251 1.00 3.23 C ATOM 822 CD GLU A 67 -7.100 4.968 -11.310 1.00 5.12 C ATOM 823 OE1 GLU A 67 -7.270 4.235 -12.305 1.00 1.31 O ATOM 824 OE2 GLU A 67 -6.086 5.682 -11.178 1.00 45.40 O ATOM 0 HA GLU A 67 -8.827 3.185 -7.369 1.00 44.13 H new ATOM 0 HB2 GLU A 67 -7.003 4.060 -8.737 1.00 40.15 H new ATOM 0 HB3 GLU A 67 -8.039 2.972 -9.640 1.00 40.15 H new ATOM 0 HG2 GLU A 67 -9.147 4.891 -10.723 1.00 3.23 H new ATOM 0 HG3 GLU A 67 -8.171 6.004 -9.786 1.00 3.23 H new ATOM 831 N CYS A 68 -8.490 5.365 -6.123 1.00 72.24 N ATOM 832 CA CYS A 68 -8.282 6.627 -5.426 1.00 45.14 C ATOM 833 C CYS A 68 -7.337 7.493 -6.254 1.00 61.34 C ATOM 834 O CYS A 68 -7.766 8.406 -6.942 1.00 0.40 O ATOM 835 CB CYS A 68 -7.705 6.372 -4.016 1.00 50.14 C ATOM 836 SG CYS A 68 -7.304 7.872 -3.047 1.00 70.34 S ATOM 0 H CYS A 68 -8.235 4.534 -5.590 1.00 72.24 H new ATOM 0 HA CYS A 68 -9.233 7.146 -5.305 1.00 45.14 H new ATOM 0 HB2 CYS A 68 -8.422 5.776 -3.451 1.00 50.14 H new ATOM 0 HB3 CYS A 68 -6.800 5.772 -4.115 1.00 50.14 H new ATOM 0 HG CYS A 68 -7.744 7.734 -1.831 1.00 70.34 H new ATOM 841 N THR A 69 -6.064 7.174 -6.180 1.00 63.32 N ATOM 842 CA THR A 69 -5.028 7.735 -7.029 1.00 43.21 C ATOM 843 C THR A 69 -3.860 6.745 -7.048 1.00 44.44 C ATOM 844 O THR A 69 -3.561 6.118 -6.017 1.00 3.10 O ATOM 845 CB THR A 69 -4.530 9.101 -6.504 1.00 14.44 C ATOM 846 OG1 THR A 69 -4.319 9.017 -5.100 1.00 20.43 O ATOM 847 CG2 THR A 69 -5.492 10.244 -6.816 1.00 73.35 C ATOM 0 H THR A 69 -5.707 6.496 -5.507 1.00 63.32 H new ATOM 0 HA THR A 69 -5.435 7.898 -8.027 1.00 43.21 H new ATOM 0 HB THR A 69 -3.596 9.326 -7.019 1.00 14.44 H new ATOM 0 HG1 THR A 69 -3.854 9.822 -4.790 1.00 20.43 H new ATOM 0 HG21 THR A 69 -5.088 11.177 -6.423 1.00 73.35 H new ATOM 0 HG22 THR A 69 -5.618 10.329 -7.895 1.00 73.35 H new ATOM 0 HG23 THR A 69 -6.458 10.043 -6.353 1.00 73.35 H new ATOM 855 N VAL A 70 -3.201 6.587 -8.178 1.00 44.43 N ATOM 856 CA VAL A 70 -2.110 5.627 -8.277 1.00 22.34 C ATOM 857 C VAL A 70 -0.916 6.230 -9.011 1.00 41.12 C ATOM 858 O VAL A 70 -1.077 7.051 -9.922 1.00 10.03 O ATOM 859 CB VAL A 70 -2.570 4.313 -8.971 1.00 14.03 C ATOM 860 CG1 VAL A 70 -2.945 4.538 -10.426 1.00 62.10 C ATOM 861 CG2 VAL A 70 -1.532 3.215 -8.825 1.00 2.11 C ATOM 0 H VAL A 70 -3.396 7.104 -9.036 1.00 44.43 H new ATOM 0 HA VAL A 70 -1.800 5.379 -7.262 1.00 22.34 H new ATOM 0 HB VAL A 70 -3.473 3.981 -8.459 1.00 14.03 H new ATOM 0 HG11 VAL A 70 -3.260 3.594 -10.871 1.00 62.10 H new ATOM 0 HG12 VAL A 70 -3.762 5.257 -10.484 1.00 62.10 H new ATOM 0 HG13 VAL A 70 -2.082 4.925 -10.968 1.00 62.10 H new ATOM 0 HG21 VAL A 70 -1.886 2.311 -9.321 1.00 2.11 H new ATOM 0 HG22 VAL A 70 -0.596 3.537 -9.281 1.00 2.11 H new ATOM 0 HG23 VAL A 70 -1.368 3.008 -7.768 1.00 2.11 H new ATOM 871 N ALA A 71 0.273 5.846 -8.587 1.00 42.23 N ATOM 872 CA ALA A 71 1.492 6.303 -9.207 1.00 74.24 C ATOM 873 C ALA A 71 2.457 5.156 -9.362 1.00 43.12 C ATOM 874 O ALA A 71 2.560 4.290 -8.486 1.00 4.24 O ATOM 875 CB ALA A 71 2.126 7.416 -8.389 1.00 43.24 C ATOM 0 H ALA A 71 0.416 5.209 -7.803 1.00 42.23 H new ATOM 0 HA ALA A 71 1.250 6.697 -10.194 1.00 74.24 H new ATOM 0 HB1 ALA A 71 3.044 7.746 -8.874 1.00 43.24 H new ATOM 0 HB2 ALA A 71 1.433 8.254 -8.316 1.00 43.24 H new ATOM 0 HB3 ALA A 71 2.356 7.047 -7.389 1.00 43.24 H new ATOM 881 N TRP A 72 3.157 5.139 -10.465 1.00 34.34 N ATOM 882 CA TRP A 72 4.118 4.119 -10.712 1.00 11.12 C ATOM 883 C TRP A 72 5.505 4.657 -10.409 1.00 73.13 C ATOM 884 O TRP A 72 5.796 5.843 -10.636 1.00 30.52 O ATOM 885 CB TRP A 72 4.081 3.667 -12.159 1.00 12.32 C ATOM 886 CG TRP A 72 2.716 3.356 -12.727 1.00 21.25 C ATOM 887 CD1 TRP A 72 2.206 3.827 -13.898 1.00 21.54 C ATOM 888 CD2 TRP A 72 1.690 2.528 -12.157 1.00 43.33 C ATOM 889 NE1 TRP A 72 0.941 3.334 -14.104 1.00 15.34 N ATOM 890 CE2 TRP A 72 0.601 2.533 -13.053 1.00 32.31 C ATOM 891 CE3 TRP A 72 1.588 1.784 -10.994 1.00 14.23 C ATOM 892 CZ2 TRP A 72 -0.569 1.820 -12.813 1.00 32.30 C ATOM 893 CZ3 TRP A 72 0.425 1.076 -10.756 1.00 53.02 C ATOM 894 CH2 TRP A 72 -0.638 1.097 -11.663 1.00 64.54 C ATOM 0 H TRP A 72 3.072 5.832 -11.209 1.00 34.34 H new ATOM 0 HA TRP A 72 3.883 3.268 -10.073 1.00 11.12 H new ATOM 0 HB2 TRP A 72 4.538 4.444 -12.772 1.00 12.32 H new ATOM 0 HB3 TRP A 72 4.703 2.777 -12.256 1.00 12.32 H new ATOM 0 HD1 TRP A 72 2.724 4.495 -14.571 1.00 21.54 H new ATOM 0 HE1 TRP A 72 0.351 3.534 -14.912 1.00 15.34 H new ATOM 0 HE3 TRP A 72 2.403 1.757 -10.285 1.00 14.23 H new ATOM 0 HZ2 TRP A 72 -1.391 1.840 -13.513 1.00 32.30 H new ATOM 0 HZ3 TRP A 72 0.336 0.494 -9.850 1.00 53.02 H new ATOM 0 HH2 TRP A 72 -1.531 0.529 -11.447 1.00 64.54 H new ATOM 905 N GLY A 73 6.338 3.806 -9.886 1.00 31.13 N ATOM 906 CA GLY A 73 7.677 4.166 -9.563 1.00 21.35 C ATOM 907 C GLY A 73 8.644 3.679 -10.606 1.00 45.02 C ATOM 908 O GLY A 73 8.511 2.558 -11.090 1.00 74.01 O ATOM 0 H GLY A 73 6.101 2.837 -9.672 1.00 31.13 H new ATOM 0 HA2 GLY A 73 7.752 5.250 -9.473 1.00 21.35 H new ATOM 0 HA3 GLY A 73 7.944 3.746 -8.593 1.00 21.35 H new ATOM 912 N VAL A 74 9.631 4.501 -10.928 1.00 25.05 N ATOM 913 CA VAL A 74 10.682 4.140 -11.896 1.00 63.34 C ATOM 914 C VAL A 74 11.495 2.966 -11.339 1.00 52.21 C ATOM 915 O VAL A 74 12.159 2.226 -12.061 1.00 21.00 O ATOM 916 CB VAL A 74 11.625 5.347 -12.180 1.00 31.43 C ATOM 917 CG1 VAL A 74 12.686 4.999 -13.218 1.00 24.03 C ATOM 918 CG2 VAL A 74 10.825 6.556 -12.622 1.00 41.11 C ATOM 0 H VAL A 74 9.735 5.436 -10.533 1.00 25.05 H new ATOM 0 HA VAL A 74 10.208 3.855 -12.835 1.00 63.34 H new ATOM 0 HB VAL A 74 12.140 5.589 -11.250 1.00 31.43 H new ATOM 0 HG11 VAL A 74 13.325 5.865 -13.390 1.00 24.03 H new ATOM 0 HG12 VAL A 74 13.291 4.168 -12.855 1.00 24.03 H new ATOM 0 HG13 VAL A 74 12.202 4.714 -14.152 1.00 24.03 H new ATOM 0 HG21 VAL A 74 11.501 7.389 -12.816 1.00 41.11 H new ATOM 0 HG22 VAL A 74 10.275 6.316 -13.532 1.00 41.11 H new ATOM 0 HG23 VAL A 74 10.122 6.834 -11.837 1.00 41.11 H new ATOM 928 N CYS A 75 11.407 2.804 -10.039 1.00 63.22 N ATOM 929 CA CYS A 75 12.065 1.749 -9.308 1.00 21.34 C ATOM 930 C CYS A 75 11.281 0.416 -9.444 1.00 65.15 C ATOM 931 O CYS A 75 11.438 -0.492 -8.627 1.00 14.31 O ATOM 932 CB CYS A 75 12.150 2.180 -7.840 1.00 64.03 C ATOM 933 SG CYS A 75 13.221 1.160 -6.792 1.00 72.11 S ATOM 0 H CYS A 75 10.858 3.423 -9.443 1.00 63.22 H new ATOM 0 HA CYS A 75 13.064 1.579 -9.709 1.00 21.34 H new ATOM 0 HB2 CYS A 75 12.506 3.210 -7.801 1.00 64.03 H new ATOM 0 HB3 CYS A 75 11.145 2.174 -7.418 1.00 64.03 H new ATOM 0 HG CYS A 75 12.491 0.470 -5.967 1.00 72.11 H new ATOM 938 N ASN A 76 10.443 0.323 -10.492 1.00 41.24 N ATOM 939 CA ASN A 76 9.618 -0.856 -10.786 1.00 74.42 C ATOM 940 C ASN A 76 8.677 -1.123 -9.630 1.00 4.04 C ATOM 941 O ASN A 76 8.445 -2.255 -9.208 1.00 13.20 O ATOM 942 CB ASN A 76 10.483 -2.088 -11.117 1.00 21.14 C ATOM 943 CG ASN A 76 9.663 -3.256 -11.650 1.00 32.23 C ATOM 944 OD1 ASN A 76 8.605 -3.062 -12.245 1.00 74.23 O ATOM 945 ND2 ASN A 76 10.145 -4.469 -11.457 1.00 2.35 N ATOM 0 H ASN A 76 10.320 1.078 -11.167 1.00 41.24 H new ATOM 0 HA ASN A 76 9.022 -0.651 -11.675 1.00 74.42 H new ATOM 0 HB2 ASN A 76 11.235 -1.811 -11.855 1.00 21.14 H new ATOM 0 HB3 ASN A 76 11.017 -2.403 -10.221 1.00 21.14 H new ATOM 0 HD21 ASN A 76 9.636 -5.281 -11.806 1.00 2.35 H new ATOM 0 HD22 ASN A 76 11.026 -4.594 -10.959 1.00 2.35 H new ATOM 952 N HIS A 77 8.138 -0.055 -9.118 1.00 64.40 N ATOM 953 CA HIS A 77 7.247 -0.118 -8.002 1.00 52.22 C ATOM 954 C HIS A 77 5.923 0.512 -8.295 1.00 72.20 C ATOM 955 O HIS A 77 5.798 1.303 -9.213 1.00 51.23 O ATOM 956 CB HIS A 77 7.874 0.447 -6.737 1.00 64.10 C ATOM 957 CG HIS A 77 8.645 -0.574 -5.970 1.00 33.23 C ATOM 958 ND1 HIS A 77 8.393 -1.888 -5.779 1.00 31.30 N flip ATOM 959 CD2 HIS A 77 9.791 -0.289 -5.232 1.00 15.01 C flip ATOM 960 CE1 HIS A 77 9.354 -2.372 -4.948 1.00 51.34 C flip ATOM 961 NE2 HIS A 77 10.176 -1.414 -4.630 1.00 51.11 N flip ATOM 0 H HIS A 77 8.307 0.889 -9.467 1.00 64.40 H new ATOM 0 HA HIS A 77 7.057 -1.176 -7.819 1.00 52.22 H new ATOM 0 HB2 HIS A 77 8.535 1.272 -7.002 1.00 64.10 H new ATOM 0 HB3 HIS A 77 7.090 0.858 -6.101 1.00 64.10 H new ATOM 0 HD1 HIS A 77 7.623 -2.420 -6.184 1.00 31.30 H new ATOM 0 HD2 HIS A 77 10.280 0.671 -5.160 1.00 15.01 H new ATOM 0 HE1 HIS A 77 9.425 -3.394 -4.605 1.00 51.34 H new ATOM 969 N ALA A 78 4.935 0.142 -7.519 1.00 64.45 N ATOM 970 CA ALA A 78 3.603 0.643 -7.689 1.00 43.22 C ATOM 971 C ALA A 78 2.991 0.922 -6.328 1.00 33.12 C ATOM 972 O ALA A 78 2.969 0.046 -5.472 1.00 75.23 O ATOM 973 CB ALA A 78 2.781 -0.392 -8.436 1.00 73.55 C ATOM 0 H ALA A 78 5.037 -0.519 -6.749 1.00 64.45 H new ATOM 0 HA ALA A 78 3.620 1.570 -8.261 1.00 43.22 H new ATOM 0 HB1 ALA A 78 1.765 -0.021 -8.571 1.00 73.55 H new ATOM 0 HB2 ALA A 78 3.231 -0.580 -9.411 1.00 73.55 H new ATOM 0 HB3 ALA A 78 2.756 -1.319 -7.863 1.00 73.55 H new ATOM 979 N PHE A 79 2.535 2.146 -6.126 1.00 71.43 N ATOM 980 CA PHE A 79 1.875 2.545 -4.888 1.00 11.44 C ATOM 981 C PHE A 79 0.743 3.496 -5.219 1.00 24.45 C ATOM 982 O PHE A 79 0.615 3.945 -6.358 1.00 52.40 O ATOM 983 CB PHE A 79 2.851 3.241 -3.920 1.00 72.32 C ATOM 984 CG PHE A 79 4.025 2.389 -3.485 1.00 61.01 C ATOM 985 CD1 PHE A 79 3.921 1.487 -2.428 1.00 61.25 C ATOM 986 CD2 PHE A 79 5.232 2.487 -4.152 1.00 74.31 C ATOM 987 CE1 PHE A 79 5.014 0.707 -2.054 1.00 75.24 C ATOM 988 CE2 PHE A 79 6.314 1.715 -3.784 1.00 60.30 C ATOM 989 CZ PHE A 79 6.204 0.829 -2.738 1.00 60.54 C ATOM 0 H PHE A 79 2.610 2.895 -6.815 1.00 71.43 H new ATOM 0 HA PHE A 79 1.498 1.647 -4.399 1.00 11.44 H new ATOM 0 HB2 PHE A 79 3.232 4.144 -4.396 1.00 72.32 H new ATOM 0 HB3 PHE A 79 2.300 3.556 -3.034 1.00 72.32 H new ATOM 0 HD1 PHE A 79 2.987 1.392 -1.895 1.00 61.25 H new ATOM 0 HD2 PHE A 79 5.329 3.180 -4.975 1.00 74.31 H new ATOM 0 HE1 PHE A 79 4.929 0.011 -1.233 1.00 75.24 H new ATOM 0 HE2 PHE A 79 7.248 1.806 -4.318 1.00 60.30 H new ATOM 0 HZ PHE A 79 7.053 0.227 -2.452 1.00 60.54 H new ATOM 999 N HIS A 80 -0.084 3.808 -4.249 1.00 61.22 N ATOM 1000 CA HIS A 80 -1.097 4.801 -4.472 1.00 72.43 C ATOM 1001 C HIS A 80 -0.435 6.136 -4.483 1.00 55.41 C ATOM 1002 O HIS A 80 0.413 6.394 -3.652 1.00 71.34 O ATOM 1003 CB HIS A 80 -2.137 4.802 -3.362 1.00 32.45 C ATOM 1004 CG HIS A 80 -3.187 3.745 -3.458 1.00 75.22 C ATOM 1005 ND1 HIS A 80 -3.736 3.132 -2.348 1.00 32.32 N ATOM 1006 CD2 HIS A 80 -3.831 3.229 -4.525 1.00 65.44 C ATOM 1007 CE1 HIS A 80 -4.683 2.287 -2.742 1.00 2.11 C ATOM 1008 NE2 HIS A 80 -4.754 2.327 -4.050 1.00 64.41 N ATOM 0 H HIS A 80 -0.074 3.395 -3.316 1.00 61.22 H new ATOM 0 HA HIS A 80 -1.598 4.581 -5.415 1.00 72.43 H new ATOM 0 HB2 HIS A 80 -1.623 4.692 -2.407 1.00 32.45 H new ATOM 0 HB3 HIS A 80 -2.627 5.775 -3.349 1.00 32.45 H new ATOM 0 HD1 HIS A 80 -3.459 3.301 -1.381 1.00 32.32 H new ATOM 0 HD2 HIS A 80 -3.654 3.478 -5.561 1.00 65.44 H new ATOM 0 HE1 HIS A 80 -5.291 1.672 -2.095 1.00 2.11 H new ATOM 1016 N PHE A 81 -0.828 6.989 -5.400 1.00 1.11 N ATOM 1017 CA PHE A 81 -0.285 8.331 -5.456 1.00 72.31 C ATOM 1018 C PHE A 81 -0.585 9.044 -4.162 1.00 53.41 C ATOM 1019 O PHE A 81 0.263 9.731 -3.608 1.00 11.12 O ATOM 1020 CB PHE A 81 -0.824 9.108 -6.654 1.00 4.44 C ATOM 1021 CG PHE A 81 -0.323 10.528 -6.736 1.00 30.12 C ATOM 1022 CD1 PHE A 81 0.987 10.794 -7.089 1.00 41.20 C ATOM 1023 CD2 PHE A 81 -1.168 11.593 -6.464 1.00 1.45 C ATOM 1024 CE1 PHE A 81 1.453 12.093 -7.165 1.00 75.40 C ATOM 1025 CE2 PHE A 81 -0.708 12.897 -6.542 1.00 25.35 C ATOM 1026 CZ PHE A 81 0.604 13.144 -6.890 1.00 14.02 C ATOM 0 H PHE A 81 -1.521 6.780 -6.118 1.00 1.11 H new ATOM 0 HA PHE A 81 0.795 8.266 -5.587 1.00 72.31 H new ATOM 0 HB2 PHE A 81 -0.550 8.583 -7.569 1.00 4.44 H new ATOM 0 HB3 PHE A 81 -1.913 9.119 -6.607 1.00 4.44 H new ATOM 0 HD1 PHE A 81 1.656 9.975 -7.309 1.00 41.20 H new ATOM 0 HD2 PHE A 81 -2.195 11.404 -6.189 1.00 1.45 H new ATOM 0 HE1 PHE A 81 2.480 12.284 -7.439 1.00 75.40 H new ATOM 0 HE2 PHE A 81 -1.375 13.719 -6.331 1.00 25.35 H new ATOM 0 HZ PHE A 81 0.966 14.160 -6.947 1.00 14.02 H new ATOM 1036 N HIS A 82 -1.794 8.854 -3.675 1.00 31.32 N ATOM 1037 CA HIS A 82 -2.227 9.459 -2.427 1.00 22.30 C ATOM 1038 C HIS A 82 -1.307 9.027 -1.283 1.00 51.24 C ATOM 1039 O HIS A 82 -0.801 9.856 -0.530 1.00 61.45 O ATOM 1040 CB HIS A 82 -3.674 9.005 -2.133 1.00 60.34 C ATOM 1041 CG HIS A 82 -4.275 9.549 -0.874 1.00 12.31 C ATOM 1042 ND1 HIS A 82 -5.425 9.026 -0.301 1.00 21.31 N ATOM 1043 CD2 HIS A 82 -3.887 10.567 -0.075 1.00 30.00 C ATOM 1044 CE1 HIS A 82 -5.702 9.716 0.804 1.00 2.43 C ATOM 1045 NE2 HIS A 82 -4.788 10.650 0.952 1.00 22.11 N ATOM 0 H HIS A 82 -2.503 8.279 -4.129 1.00 31.32 H new ATOM 0 HA HIS A 82 -2.186 10.545 -2.513 1.00 22.30 H new ATOM 0 HB2 HIS A 82 -4.306 9.296 -2.972 1.00 60.34 H new ATOM 0 HB3 HIS A 82 -3.692 7.916 -2.083 1.00 60.34 H new ATOM 0 HD2 HIS A 82 -3.024 11.200 -0.220 1.00 30.00 H new ATOM 0 HE1 HIS A 82 -6.536 9.539 1.467 1.00 2.43 H new ATOM 0 HE2 HIS A 82 -4.756 11.329 1.712 1.00 22.11 H new ATOM 1053 N CYS A 83 -1.081 7.739 -1.181 1.00 54.45 N ATOM 1054 CA CYS A 83 -0.300 7.197 -0.103 1.00 22.11 C ATOM 1055 C CYS A 83 1.176 7.487 -0.277 1.00 0.32 C ATOM 1056 O CYS A 83 1.847 7.849 0.677 1.00 42.00 O ATOM 1057 CB CYS A 83 -0.542 5.711 0.000 1.00 62.41 C ATOM 1058 SG CYS A 83 -2.292 5.273 0.198 1.00 71.22 S ATOM 0 H CYS A 83 -1.432 7.044 -1.840 1.00 54.45 H new ATOM 0 HA CYS A 83 -0.615 7.680 0.822 1.00 22.11 H new ATOM 0 HB2 CYS A 83 -0.153 5.225 -0.895 1.00 62.41 H new ATOM 0 HB3 CYS A 83 0.021 5.317 0.846 1.00 62.41 H new ATOM 0 HG CYS A 83 -2.400 3.990 0.380 1.00 71.22 H new ATOM 1063 N ILE A 84 1.684 7.340 -1.497 1.00 0.21 N ATOM 1064 CA ILE A 84 3.094 7.596 -1.748 1.00 73.30 C ATOM 1065 C ILE A 84 3.417 9.074 -1.505 1.00 41.04 C ATOM 1066 O ILE A 84 4.479 9.400 -1.016 1.00 22.45 O ATOM 1067 CB ILE A 84 3.574 7.134 -3.162 1.00 2.43 C ATOM 1068 CG1 ILE A 84 5.100 7.157 -3.255 1.00 1.11 C ATOM 1069 CG2 ILE A 84 2.995 7.995 -4.254 1.00 3.00 C ATOM 1070 CD1 ILE A 84 5.805 6.138 -2.389 1.00 23.22 C ATOM 0 H ILE A 84 1.148 7.049 -2.315 1.00 0.21 H new ATOM 0 HA ILE A 84 3.653 6.986 -1.038 1.00 73.30 H new ATOM 0 HB ILE A 84 3.219 6.113 -3.300 1.00 2.43 H new ATOM 0 HG12 ILE A 84 5.389 6.992 -4.293 1.00 1.11 H new ATOM 0 HG13 ILE A 84 5.451 8.152 -2.980 1.00 1.11 H new ATOM 0 HG21 ILE A 84 3.351 7.643 -5.222 1.00 3.00 H new ATOM 0 HG22 ILE A 84 1.907 7.937 -4.225 1.00 3.00 H new ATOM 0 HG23 ILE A 84 3.307 9.029 -4.106 1.00 3.00 H new ATOM 0 HD11 ILE A 84 6.883 6.231 -2.522 1.00 23.22 H new ATOM 0 HD12 ILE A 84 5.552 6.312 -1.343 1.00 23.22 H new ATOM 0 HD13 ILE A 84 5.489 5.135 -2.676 1.00 23.22 H new ATOM 1082 N SER A 85 2.475 9.959 -1.828 1.00 54.31 N ATOM 1083 CA SER A 85 2.648 11.376 -1.541 1.00 21.43 C ATOM 1084 C SER A 85 2.809 11.604 -0.041 1.00 64.33 C ATOM 1085 O SER A 85 3.710 12.320 0.391 1.00 75.03 O ATOM 1086 CB SER A 85 1.466 12.183 -2.072 1.00 54.22 C ATOM 1087 OG SER A 85 1.392 12.101 -3.489 1.00 61.43 O ATOM 0 H SER A 85 1.594 9.720 -2.284 1.00 54.31 H new ATOM 0 HA SER A 85 3.553 11.715 -2.045 1.00 21.43 H new ATOM 0 HB2 SER A 85 0.540 11.811 -1.633 1.00 54.22 H new ATOM 0 HB3 SER A 85 1.566 13.225 -1.769 1.00 54.22 H new ATOM 0 HG SER A 85 0.698 11.458 -3.744 1.00 61.43 H new ATOM 1093 N ARG A 86 1.953 10.955 0.755 1.00 31.45 N ATOM 1094 CA ARG A 86 2.088 10.994 2.211 1.00 75.14 C ATOM 1095 C ARG A 86 3.371 10.357 2.671 1.00 10.43 C ATOM 1096 O ARG A 86 4.042 10.860 3.588 1.00 20.11 O ATOM 1097 CB ARG A 86 0.909 10.321 2.892 1.00 43.33 C ATOM 1098 CG ARG A 86 -0.361 11.120 2.838 1.00 40.04 C ATOM 1099 CD ARG A 86 -1.492 10.384 3.519 1.00 53.14 C ATOM 1100 NE ARG A 86 -2.572 11.293 3.854 1.00 1.04 N ATOM 1101 CZ ARG A 86 -2.981 11.528 5.102 1.00 54.40 C ATOM 1102 NH1 ARG A 86 -2.537 10.775 6.107 1.00 42.43 N ATOM 1103 NH2 ARG A 86 -3.825 12.518 5.346 1.00 64.41 N ATOM 0 H ARG A 86 1.166 10.401 0.417 1.00 31.45 H new ATOM 0 HA ARG A 86 2.107 12.046 2.495 1.00 75.14 H new ATOM 0 HB2 ARG A 86 0.737 9.351 2.425 1.00 43.33 H new ATOM 0 HB3 ARG A 86 1.164 10.132 3.935 1.00 43.33 H new ATOM 0 HG2 ARG A 86 -0.208 12.086 3.320 1.00 40.04 H new ATOM 0 HG3 ARG A 86 -0.625 11.320 1.800 1.00 40.04 H new ATOM 0 HD2 ARG A 86 -1.864 9.595 2.865 1.00 53.14 H new ATOM 0 HD3 ARG A 86 -1.124 9.900 4.424 1.00 53.14 H new ATOM 0 HE ARG A 86 -3.045 11.780 3.093 1.00 1.04 H new ATOM 0 HH11 ARG A 86 -1.882 10.015 5.924 1.00 42.43 H new ATOM 0 HH12 ARG A 86 -2.852 10.958 7.060 1.00 42.43 H new ATOM 0 HH21 ARG A 86 -4.162 13.101 4.580 1.00 64.41 H new ATOM 0 HH22 ARG A 86 -4.138 12.698 6.300 1.00 64.41 H new ATOM 1117 N TRP A 87 3.719 9.267 2.039 1.00 2.02 N ATOM 1118 CA TRP A 87 4.912 8.548 2.355 1.00 45.01 C ATOM 1119 C TRP A 87 6.112 9.437 2.148 1.00 20.34 C ATOM 1120 O TRP A 87 6.947 9.553 3.007 1.00 43.54 O ATOM 1121 CB TRP A 87 5.007 7.330 1.459 1.00 12.12 C ATOM 1122 CG TRP A 87 6.253 6.572 1.634 1.00 13.05 C ATOM 1123 CD1 TRP A 87 7.309 6.529 0.777 1.00 45.30 C ATOM 1124 CD2 TRP A 87 6.590 5.752 2.746 1.00 31.41 C ATOM 1125 NE1 TRP A 87 8.277 5.727 1.291 1.00 14.22 N ATOM 1126 CE2 TRP A 87 7.863 5.236 2.505 1.00 52.22 C ATOM 1127 CE3 TRP A 87 5.928 5.407 3.923 1.00 14.34 C ATOM 1128 CZ2 TRP A 87 8.505 4.384 3.402 1.00 11.02 C ATOM 1129 CZ3 TRP A 87 6.555 4.564 4.819 1.00 62.33 C ATOM 1130 CH2 TRP A 87 7.835 4.060 4.555 1.00 40.13 C ATOM 0 H TRP A 87 3.172 8.854 1.283 1.00 2.02 H new ATOM 0 HA TRP A 87 4.886 8.231 3.397 1.00 45.01 H new ATOM 0 HB2 TRP A 87 4.160 6.674 1.660 1.00 12.12 H new ATOM 0 HB3 TRP A 87 4.926 7.646 0.419 1.00 12.12 H new ATOM 0 HD1 TRP A 87 7.368 7.052 -0.166 1.00 45.30 H new ATOM 0 HE1 TRP A 87 9.171 5.522 0.845 1.00 14.22 H new ATOM 0 HE3 TRP A 87 4.941 5.793 4.131 1.00 14.34 H new ATOM 0 HZ2 TRP A 87 9.491 3.994 3.198 1.00 11.02 H new ATOM 0 HZ3 TRP A 87 6.052 4.290 5.735 1.00 62.33 H new ATOM 0 HH2 TRP A 87 8.304 3.403 5.273 1.00 40.13 H new ATOM 1141 N LEU A 88 6.136 10.094 1.021 1.00 2.31 N ATOM 1142 CA LEU A 88 7.221 10.961 0.614 1.00 34.20 C ATOM 1143 C LEU A 88 7.306 12.230 1.449 1.00 2.55 C ATOM 1144 O LEU A 88 8.363 12.856 1.532 1.00 1.05 O ATOM 1145 CB LEU A 88 7.111 11.248 -0.862 1.00 35.35 C ATOM 1146 CG LEU A 88 7.326 10.030 -1.748 1.00 2.35 C ATOM 1147 CD1 LEU A 88 6.945 10.353 -3.159 1.00 31.41 C ATOM 1148 CD2 LEU A 88 8.778 9.532 -1.664 1.00 34.10 C ATOM 0 H LEU A 88 5.382 10.043 0.336 1.00 2.31 H new ATOM 0 HA LEU A 88 8.161 10.440 0.797 1.00 34.20 H new ATOM 0 HB2 LEU A 88 6.125 11.665 -1.068 1.00 35.35 H new ATOM 0 HB3 LEU A 88 7.842 12.012 -1.128 1.00 35.35 H new ATOM 0 HG LEU A 88 6.686 9.223 -1.392 1.00 2.35 H new ATOM 0 HD11 LEU A 88 7.101 9.477 -3.788 1.00 31.41 H new ATOM 0 HD12 LEU A 88 5.895 10.643 -3.195 1.00 31.41 H new ATOM 0 HD13 LEU A 88 7.561 11.175 -3.523 1.00 31.41 H new ATOM 0 HD21 LEU A 88 8.902 8.661 -2.307 1.00 34.10 H new ATOM 0 HD22 LEU A 88 9.453 10.323 -1.990 1.00 34.10 H new ATOM 0 HD23 LEU A 88 9.010 9.259 -0.635 1.00 34.10 H new ATOM 1160 N LYS A 89 6.194 12.621 2.045 1.00 62.52 N ATOM 1161 CA LYS A 89 6.202 13.724 2.988 1.00 1.34 C ATOM 1162 C LYS A 89 7.076 13.344 4.175 1.00 64.34 C ATOM 1163 O LYS A 89 7.831 14.166 4.709 1.00 31.10 O ATOM 1164 CB LYS A 89 4.784 14.055 3.490 1.00 75.03 C ATOM 1165 CG LYS A 89 3.832 14.613 2.439 1.00 11.42 C ATOM 1166 CD LYS A 89 2.461 14.905 3.047 1.00 4.42 C ATOM 1167 CE LYS A 89 1.452 15.369 1.996 1.00 65.13 C ATOM 1168 NZ LYS A 89 1.891 16.593 1.293 1.00 63.41 N ATOM 0 H LYS A 89 5.280 12.194 1.894 1.00 62.52 H new ATOM 0 HA LYS A 89 6.593 14.607 2.482 1.00 1.34 H new ATOM 0 HB2 LYS A 89 4.345 13.150 3.909 1.00 75.03 H new ATOM 0 HB3 LYS A 89 4.864 14.777 4.303 1.00 75.03 H new ATOM 0 HG2 LYS A 89 4.248 15.526 2.014 1.00 11.42 H new ATOM 0 HG3 LYS A 89 3.728 13.900 1.621 1.00 11.42 H new ATOM 0 HD2 LYS A 89 2.085 14.008 3.539 1.00 4.42 H new ATOM 0 HD3 LYS A 89 2.562 15.671 3.815 1.00 4.42 H new ATOM 0 HE2 LYS A 89 1.297 14.572 1.269 1.00 65.13 H new ATOM 0 HE3 LYS A 89 0.491 15.554 2.476 1.00 65.13 H new ATOM 0 HZ1 LYS A 89 1.131 16.924 0.665 1.00 63.41 H new ATOM 0 HZ2 LYS A 89 2.112 17.333 1.990 1.00 63.41 H new ATOM 0 HZ3 LYS A 89 2.739 16.384 0.729 1.00 63.41 H new ATOM 1182 N THR A 90 6.972 12.084 4.573 1.00 22.15 N ATOM 1183 CA THR A 90 7.672 11.593 5.741 1.00 50.13 C ATOM 1184 C THR A 90 8.973 10.831 5.406 1.00 51.40 C ATOM 1185 O THR A 90 9.854 10.690 6.261 1.00 63.14 O ATOM 1186 CB THR A 90 6.738 10.685 6.562 1.00 74.30 C ATOM 1187 OG1 THR A 90 6.246 9.611 5.727 1.00 55.13 O ATOM 1188 CG2 THR A 90 5.553 11.482 7.079 1.00 43.42 C ATOM 0 H THR A 90 6.404 11.383 4.097 1.00 22.15 H new ATOM 0 HA THR A 90 7.964 12.470 6.319 1.00 50.13 H new ATOM 0 HB THR A 90 7.299 10.278 7.403 1.00 74.30 H new ATOM 0 HG1 THR A 90 6.686 9.649 4.852 1.00 55.13 H new ATOM 0 HG21 THR A 90 4.900 10.829 7.658 1.00 43.42 H new ATOM 0 HG22 THR A 90 5.909 12.294 7.713 1.00 43.42 H new ATOM 0 HG23 THR A 90 4.998 11.896 6.237 1.00 43.42 H new ATOM 1196 N ARG A 91 9.087 10.342 4.178 1.00 21.43 N ATOM 1197 CA ARG A 91 10.196 9.482 3.759 1.00 21.21 C ATOM 1198 C ARG A 91 10.694 9.892 2.391 1.00 1.34 C ATOM 1199 O ARG A 91 9.955 10.453 1.605 1.00 45.31 O ATOM 1200 CB ARG A 91 9.745 8.020 3.709 1.00 21.34 C ATOM 1201 CG ARG A 91 9.289 7.459 5.043 1.00 65.04 C ATOM 1202 CD ARG A 91 10.444 7.299 6.012 1.00 61.20 C ATOM 1203 NE ARG A 91 9.978 6.946 7.350 1.00 50.23 N ATOM 1204 CZ ARG A 91 10.557 6.061 8.162 1.00 41.12 C ATOM 1205 NH1 ARG A 91 11.548 5.287 7.717 1.00 13.11 N ATOM 1206 NH2 ARG A 91 10.106 5.915 9.399 1.00 52.04 N ATOM 0 H ARG A 91 8.411 10.529 3.437 1.00 21.43 H new ATOM 0 HA ARG A 91 11.002 9.590 4.485 1.00 21.21 H new ATOM 0 HB2 ARG A 91 8.929 7.928 2.992 1.00 21.34 H new ATOM 0 HB3 ARG A 91 10.568 7.411 3.335 1.00 21.34 H new ATOM 0 HG2 ARG A 91 8.539 8.120 5.478 1.00 65.04 H new ATOM 0 HG3 ARG A 91 8.810 6.493 4.886 1.00 65.04 H new ATOM 0 HD2 ARG A 91 11.122 6.527 5.647 1.00 61.20 H new ATOM 0 HD3 ARG A 91 11.013 8.228 6.057 1.00 61.20 H new ATOM 0 HE ARG A 91 9.140 7.416 7.692 1.00 50.23 H new ATOM 0 HH11 ARG A 91 11.866 5.371 6.752 1.00 13.11 H new ATOM 0 HH12 ARG A 91 11.988 4.612 8.342 1.00 13.11 H new ATOM 0 HH21 ARG A 91 9.320 6.478 9.725 1.00 52.04 H new ATOM 0 HH22 ARG A 91 10.544 5.240 10.025 1.00 52.04 H new ATOM 1220 N GLN A 92 11.940 9.610 2.117 1.00 44.42 N ATOM 1221 CA GLN A 92 12.548 9.972 0.848 1.00 55.54 C ATOM 1222 C GLN A 92 12.854 8.742 -0.003 1.00 43.51 C ATOM 1223 O GLN A 92 13.392 8.851 -1.115 1.00 32.21 O ATOM 1224 CB GLN A 92 13.837 10.758 1.085 1.00 43.42 C ATOM 1225 CG GLN A 92 13.639 12.171 1.635 1.00 61.33 C ATOM 1226 CD GLN A 92 13.236 12.205 3.103 1.00 13.41 C ATOM 1227 OE1 GLN A 92 13.614 11.336 3.887 1.00 44.53 O ATOM 1228 NE2 GLN A 92 12.459 13.193 3.484 1.00 73.15 N ATOM 0 H GLN A 92 12.567 9.125 2.759 1.00 44.42 H new ATOM 0 HA GLN A 92 11.831 10.591 0.308 1.00 55.54 H new ATOM 0 HB2 GLN A 92 14.464 10.198 1.779 1.00 43.42 H new ATOM 0 HB3 GLN A 92 14.383 10.824 0.144 1.00 43.42 H new ATOM 0 HG2 GLN A 92 14.564 12.734 1.508 1.00 61.33 H new ATOM 0 HG3 GLN A 92 12.874 12.677 1.046 1.00 61.33 H new ATOM 0 HE21 GLN A 92 12.163 13.898 2.809 1.00 73.15 H new ATOM 0 HE22 GLN A 92 12.152 13.255 4.455 1.00 73.15 H new ATOM 1237 N VAL A 93 12.512 7.584 0.519 1.00 53.44 N ATOM 1238 CA VAL A 93 12.877 6.315 -0.097 1.00 23.32 C ATOM 1239 C VAL A 93 11.681 5.387 -0.229 1.00 3.11 C ATOM 1240 O VAL A 93 10.695 5.566 0.449 1.00 62.13 O ATOM 1241 CB VAL A 93 13.956 5.590 0.738 1.00 10.22 C ATOM 1242 CG1 VAL A 93 15.276 6.325 0.673 1.00 35.13 C ATOM 1243 CG2 VAL A 93 13.503 5.486 2.183 1.00 11.44 C ATOM 0 H VAL A 93 11.974 7.490 1.381 1.00 53.44 H new ATOM 0 HA VAL A 93 13.261 6.552 -1.089 1.00 23.32 H new ATOM 0 HB VAL A 93 14.096 4.592 0.323 1.00 10.22 H new ATOM 0 HG11 VAL A 93 16.018 5.794 1.269 1.00 35.13 H new ATOM 0 HG12 VAL A 93 15.613 6.378 -0.362 1.00 35.13 H new ATOM 0 HG13 VAL A 93 15.150 7.334 1.065 1.00 35.13 H new ATOM 0 HG21 VAL A 93 14.267 4.974 2.768 1.00 11.44 H new ATOM 0 HG22 VAL A 93 13.345 6.486 2.588 1.00 11.44 H new ATOM 0 HG23 VAL A 93 12.571 4.923 2.232 1.00 11.44 H new ATOM 1253 N CYS A 94 11.794 4.402 -1.127 1.00 70.41 N ATOM 1254 CA CYS A 94 10.818 3.333 -1.275 1.00 31.45 C ATOM 1255 C CYS A 94 10.577 2.659 0.064 1.00 41.25 C ATOM 1256 O CYS A 94 11.520 2.368 0.784 1.00 50.20 O ATOM 1257 CB CYS A 94 11.341 2.243 -2.231 1.00 54.44 C ATOM 1258 SG CYS A 94 11.581 2.721 -3.973 1.00 71.52 S ATOM 0 H CYS A 94 12.578 4.330 -1.776 1.00 70.41 H new ATOM 0 HA CYS A 94 9.904 3.780 -1.665 1.00 31.45 H new ATOM 0 HB2 CYS A 94 12.294 1.881 -1.844 1.00 54.44 H new ATOM 0 HB3 CYS A 94 10.646 1.404 -2.202 1.00 54.44 H new ATOM 0 HG CYS A 94 12.309 1.826 -4.572 1.00 71.52 H new ATOM 1263 N PRO A 95 9.321 2.386 0.404 1.00 34.00 N ATOM 1264 CA PRO A 95 8.980 1.646 1.622 1.00 50.51 C ATOM 1265 C PRO A 95 9.640 0.281 1.614 1.00 1.03 C ATOM 1266 O PRO A 95 10.108 -0.223 2.630 1.00 22.23 O ATOM 1267 CB PRO A 95 7.465 1.462 1.501 1.00 30.25 C ATOM 1268 CG PRO A 95 7.023 2.562 0.607 1.00 70.43 C ATOM 1269 CD PRO A 95 8.131 2.756 -0.372 1.00 44.42 C ATOM 0 HA PRO A 95 9.299 2.157 2.530 1.00 50.51 H new ATOM 0 HB2 PRO A 95 7.217 0.487 1.082 1.00 30.25 H new ATOM 0 HB3 PRO A 95 6.979 1.524 2.475 1.00 30.25 H new ATOM 0 HG2 PRO A 95 6.093 2.305 0.100 1.00 70.43 H new ATOM 0 HG3 PRO A 95 6.836 3.475 1.172 1.00 70.43 H new ATOM 0 HD2 PRO A 95 8.009 2.123 -1.251 1.00 44.42 H new ATOM 0 HD3 PRO A 95 8.183 3.786 -0.725 1.00 44.42 H new ATOM 1277 N LEU A 96 9.660 -0.301 0.436 1.00 12.12 N ATOM 1278 CA LEU A 96 10.096 -1.654 0.245 1.00 74.25 C ATOM 1279 C LEU A 96 11.606 -1.721 0.094 1.00 70.10 C ATOM 1280 O LEU A 96 12.273 -2.531 0.727 1.00 55.44 O ATOM 1281 CB LEU A 96 9.430 -2.220 -1.008 1.00 3.23 C ATOM 1282 CG LEU A 96 7.902 -2.091 -1.077 1.00 55.23 C ATOM 1283 CD1 LEU A 96 7.390 -2.668 -2.379 1.00 33.53 C ATOM 1284 CD2 LEU A 96 7.233 -2.765 0.110 1.00 13.45 C ATOM 0 H LEU A 96 9.369 0.164 -0.424 1.00 12.12 H new ATOM 0 HA LEU A 96 9.814 -2.241 1.119 1.00 74.25 H new ATOM 0 HB2 LEU A 96 9.856 -1.721 -1.878 1.00 3.23 H new ATOM 0 HB3 LEU A 96 9.689 -3.276 -1.087 1.00 3.23 H new ATOM 0 HG LEU A 96 7.649 -1.032 -1.037 1.00 55.23 H new ATOM 0 HD11 LEU A 96 6.305 -2.572 -2.418 1.00 33.53 H new ATOM 0 HD12 LEU A 96 7.833 -2.127 -3.216 1.00 33.53 H new ATOM 0 HD13 LEU A 96 7.663 -3.721 -2.443 1.00 33.53 H new ATOM 0 HD21 LEU A 96 6.152 -2.655 0.029 1.00 13.45 H new ATOM 0 HD22 LEU A 96 7.490 -3.824 0.119 1.00 13.45 H new ATOM 0 HD23 LEU A 96 7.577 -2.300 1.034 1.00 13.45 H new ATOM 1296 N ASP A 97 12.139 -0.850 -0.747 1.00 62.04 N ATOM 1297 CA ASP A 97 13.559 -0.939 -1.107 1.00 74.45 C ATOM 1298 C ASP A 97 14.422 -0.111 -0.202 1.00 33.25 C ATOM 1299 O ASP A 97 15.603 -0.415 -0.017 1.00 42.30 O ATOM 1300 CB ASP A 97 13.810 -0.451 -2.528 1.00 45.14 C ATOM 1301 CG ASP A 97 13.252 -1.286 -3.613 1.00 72.25 C ATOM 1302 OD1 ASP A 97 13.300 -2.518 -3.528 1.00 70.22 O ATOM 1303 OD2 ASP A 97 12.766 -0.692 -4.593 1.00 21.14 O ATOM 0 H ASP A 97 11.629 -0.085 -1.189 1.00 62.04 H new ATOM 0 HA ASP A 97 13.816 -1.994 -1.012 1.00 74.45 H new ATOM 0 HB2 ASP A 97 13.398 0.554 -2.623 1.00 45.14 H new ATOM 0 HB3 ASP A 97 14.887 -0.370 -2.677 1.00 45.14 H new ATOM 1308 N ASN A 98 13.842 0.955 0.348 1.00 35.04 N ATOM 1309 CA ASN A 98 14.614 1.991 1.068 1.00 30.41 C ATOM 1310 C ASN A 98 15.632 2.619 0.117 1.00 11.25 C ATOM 1311 O ASN A 98 16.723 3.039 0.494 1.00 72.21 O ATOM 1312 CB ASN A 98 15.274 1.436 2.335 1.00 11.31 C ATOM 1313 CG ASN A 98 14.267 1.137 3.436 1.00 50.22 C ATOM 1314 OD1 ASN A 98 13.850 2.038 4.168 1.00 4.53 O ATOM 1315 ND2 ASN A 98 13.881 -0.119 3.574 1.00 24.22 N ATOM 0 H ASN A 98 12.838 1.132 0.314 1.00 35.04 H new ATOM 0 HA ASN A 98 13.928 2.768 1.405 1.00 30.41 H new ATOM 0 HB2 ASN A 98 15.818 0.524 2.088 1.00 11.31 H new ATOM 0 HB3 ASN A 98 16.007 2.154 2.703 1.00 11.31 H new ATOM 0 HD21 ASN A 98 13.216 -0.371 4.305 1.00 24.22 H new ATOM 0 HD22 ASN A 98 14.248 -0.837 2.949 1.00 24.22 H new ATOM 1322 N ARG A 99 15.201 2.693 -1.123 1.00 42.13 N ATOM 1323 CA ARG A 99 15.916 3.215 -2.248 1.00 44.02 C ATOM 1324 C ARG A 99 15.227 4.507 -2.641 1.00 52.14 C ATOM 1325 O ARG A 99 14.096 4.705 -2.274 1.00 11.41 O ATOM 1326 CB ARG A 99 15.713 2.190 -3.340 1.00 74.13 C ATOM 1327 CG ARG A 99 16.208 2.517 -4.706 1.00 21.34 C ATOM 1328 CD ARG A 99 17.720 2.441 -4.839 1.00 61.45 C ATOM 1329 NE ARG A 99 18.424 3.528 -4.164 1.00 34.35 N ATOM 1330 CZ ARG A 99 18.709 4.704 -4.740 1.00 2.50 C ATOM 1331 NH1 ARG A 99 18.316 4.957 -5.985 1.00 44.24 N ATOM 1332 NH2 ARG A 99 19.385 5.618 -4.073 1.00 34.52 N ATOM 0 H ARG A 99 14.271 2.363 -1.381 1.00 42.13 H new ATOM 0 HA ARG A 99 16.973 3.400 -2.058 1.00 44.02 H new ATOM 0 HB2 ARG A 99 16.194 1.265 -3.023 1.00 74.13 H new ATOM 0 HB3 ARG A 99 14.645 1.986 -3.412 1.00 74.13 H new ATOM 0 HG2 ARG A 99 15.754 1.832 -5.422 1.00 21.34 H new ATOM 0 HG3 ARG A 99 15.878 3.521 -4.972 1.00 21.34 H new ATOM 0 HD2 ARG A 99 18.064 1.490 -4.433 1.00 61.45 H new ATOM 0 HD3 ARG A 99 17.984 2.451 -5.897 1.00 61.45 H new ATOM 0 HE ARG A 99 18.716 3.384 -3.197 1.00 34.35 H new ATOM 0 HH11 ARG A 99 17.794 4.254 -6.508 1.00 44.24 H new ATOM 0 HH12 ARG A 99 18.536 5.854 -6.417 1.00 44.24 H new ATOM 0 HH21 ARG A 99 19.691 5.430 -3.118 1.00 34.52 H new ATOM 0 HH22 ARG A 99 19.602 6.513 -4.511 1.00 34.52 H new ATOM 1346 N GLU A 100 15.888 5.358 -3.374 1.00 51.15 N ATOM 1347 CA GLU A 100 15.303 6.647 -3.764 1.00 32.21 C ATOM 1348 C GLU A 100 14.033 6.406 -4.579 1.00 24.33 C ATOM 1349 O GLU A 100 14.069 5.718 -5.615 1.00 52.10 O ATOM 1350 CB GLU A 100 16.305 7.444 -4.617 1.00 23.43 C ATOM 1351 CG GLU A 100 15.836 8.834 -5.030 1.00 70.34 C ATOM 1352 CD GLU A 100 15.818 9.817 -3.882 1.00 0.12 C ATOM 1353 OE1 GLU A 100 16.805 9.868 -3.112 1.00 73.04 O ATOM 1354 OE2 GLU A 100 14.849 10.576 -3.747 1.00 53.42 O ATOM 0 H GLU A 100 16.833 5.199 -3.722 1.00 51.15 H new ATOM 0 HA GLU A 100 15.064 7.214 -2.864 1.00 32.21 H new ATOM 0 HB2 GLU A 100 17.237 7.542 -4.060 1.00 23.43 H new ATOM 0 HB3 GLU A 100 16.530 6.871 -5.516 1.00 23.43 H new ATOM 0 HG2 GLU A 100 16.490 9.213 -5.816 1.00 70.34 H new ATOM 0 HG3 GLU A 100 14.835 8.762 -5.455 1.00 70.34 H new ATOM 1361 N TRP A 101 12.917 6.956 -4.119 1.00 21.35 N ATOM 1362 CA TRP A 101 11.683 6.830 -4.851 1.00 64.20 C ATOM 1363 C TRP A 101 11.659 7.820 -6.005 1.00 25.11 C ATOM 1364 O TRP A 101 12.039 8.979 -5.848 1.00 43.01 O ATOM 1365 CB TRP A 101 10.465 7.046 -3.936 1.00 42.20 C ATOM 1366 CG TRP A 101 9.220 7.311 -4.716 1.00 31.05 C ATOM 1367 CD1 TRP A 101 8.722 8.528 -5.068 1.00 70.51 C ATOM 1368 CD2 TRP A 101 8.343 6.346 -5.265 1.00 41.32 C ATOM 1369 NE1 TRP A 101 7.581 8.374 -5.804 1.00 62.51 N ATOM 1370 CE2 TRP A 101 7.323 7.043 -5.942 1.00 72.10 C ATOM 1371 CE3 TRP A 101 8.319 4.965 -5.250 1.00 62.32 C ATOM 1372 CZ2 TRP A 101 6.294 6.399 -6.599 1.00 44.12 C ATOM 1373 CZ3 TRP A 101 7.294 4.318 -5.900 1.00 51.24 C ATOM 1374 CH2 TRP A 101 6.294 5.040 -6.570 1.00 2.41 C ATOM 0 H TRP A 101 12.850 7.487 -3.251 1.00 21.35 H new ATOM 0 HA TRP A 101 11.626 5.816 -5.248 1.00 64.20 H new ATOM 0 HB2 TRP A 101 10.320 6.165 -3.311 1.00 42.20 H new ATOM 0 HB3 TRP A 101 10.659 7.884 -3.266 1.00 42.20 H new ATOM 0 HD1 TRP A 101 9.164 9.477 -4.804 1.00 70.51 H new ATOM 0 HE1 TRP A 101 7.015 9.131 -6.187 1.00 62.51 H new ATOM 0 HE3 TRP A 101 9.088 4.405 -4.739 1.00 62.32 H new ATOM 0 HZ2 TRP A 101 5.522 6.951 -7.114 1.00 44.12 H new ATOM 0 HZ3 TRP A 101 7.258 3.239 -5.895 1.00 51.24 H new ATOM 0 HH2 TRP A 101 5.505 4.502 -7.075 1.00 2.41 H new ATOM 1385 N GLU A 102 11.211 7.364 -7.158 1.00 1.21 N ATOM 1386 CA GLU A 102 11.110 8.214 -8.320 1.00 54.12 C ATOM 1387 C GLU A 102 9.777 7.967 -9.016 1.00 24.24 C ATOM 1388 O GLU A 102 9.366 6.815 -9.178 1.00 1.34 O ATOM 1389 CB GLU A 102 12.276 7.920 -9.268 1.00 21.41 C ATOM 1390 CG GLU A 102 13.633 8.205 -8.649 1.00 2.43 C ATOM 1391 CD GLU A 102 14.775 7.950 -9.585 1.00 21.22 C ATOM 1392 OE1 GLU A 102 14.926 8.713 -10.556 1.00 14.55 O ATOM 1393 OE2 GLU A 102 15.541 6.984 -9.355 1.00 23.34 O ATOM 0 H GLU A 102 10.910 6.402 -7.312 1.00 1.21 H new ATOM 0 HA GLU A 102 11.158 9.261 -8.020 1.00 54.12 H new ATOM 0 HB2 GLU A 102 12.234 6.874 -9.572 1.00 21.41 H new ATOM 0 HB3 GLU A 102 12.162 8.519 -10.171 1.00 21.41 H new ATOM 0 HG2 GLU A 102 13.665 9.244 -8.322 1.00 2.43 H new ATOM 0 HG3 GLU A 102 13.756 7.587 -7.759 1.00 2.43 H new ATOM 1400 N PHE A 103 9.115 9.035 -9.445 1.00 51.42 N ATOM 1401 CA PHE A 103 7.812 8.911 -10.099 1.00 64.52 C ATOM 1402 C PHE A 103 7.977 8.633 -11.572 1.00 34.51 C ATOM 1403 O PHE A 103 8.528 9.448 -12.311 1.00 4.30 O ATOM 1404 CB PHE A 103 6.972 10.195 -9.954 1.00 2.43 C ATOM 1405 CG PHE A 103 6.400 10.456 -8.600 1.00 54.45 C ATOM 1406 CD1 PHE A 103 5.241 9.829 -8.201 1.00 63.52 C ATOM 1407 CD2 PHE A 103 7.004 11.341 -7.739 1.00 34.34 C ATOM 1408 CE1 PHE A 103 4.690 10.077 -6.959 1.00 54.42 C ATOM 1409 CE2 PHE A 103 6.464 11.598 -6.493 1.00 32.54 C ATOM 1410 CZ PHE A 103 5.303 10.964 -6.100 1.00 75.34 C ATOM 0 H PHE A 103 9.454 9.993 -9.354 1.00 51.42 H new ATOM 0 HA PHE A 103 7.299 8.084 -9.608 1.00 64.52 H new ATOM 0 HB2 PHE A 103 7.594 11.045 -10.233 1.00 2.43 H new ATOM 0 HB3 PHE A 103 6.152 10.151 -10.670 1.00 2.43 H new ATOM 0 HD1 PHE A 103 4.756 9.133 -8.869 1.00 63.52 H new ATOM 0 HD2 PHE A 103 7.912 11.842 -8.040 1.00 34.34 H new ATOM 0 HE1 PHE A 103 3.780 9.577 -6.661 1.00 54.42 H new ATOM 0 HE2 PHE A 103 6.951 12.295 -5.827 1.00 32.54 H new ATOM 0 HZ PHE A 103 4.878 11.161 -5.127 1.00 75.34 H new ATOM 1420 N GLN A 104 7.520 7.477 -11.993 1.00 33.25 N ATOM 1421 CA GLN A 104 7.486 7.128 -13.397 1.00 40.22 C ATOM 1422 C GLN A 104 6.436 7.981 -14.097 1.00 43.44 C ATOM 1423 O GLN A 104 6.707 8.601 -15.129 1.00 22.10 O ATOM 1424 CB GLN A 104 7.201 5.627 -13.524 1.00 72.32 C ATOM 1425 CG GLN A 104 7.111 5.090 -14.932 1.00 33.24 C ATOM 1426 CD GLN A 104 6.994 3.581 -14.958 1.00 32.32 C ATOM 1427 OE1 GLN A 104 5.892 3.018 -14.889 1.00 61.13 O ATOM 1428 NE2 GLN A 104 8.123 2.910 -15.072 1.00 13.42 N ATOM 0 H GLN A 104 7.161 6.751 -11.373 1.00 33.25 H new ATOM 0 HA GLN A 104 8.444 7.328 -13.878 1.00 40.22 H new ATOM 0 HB2 GLN A 104 7.985 5.082 -12.997 1.00 72.32 H new ATOM 0 HB3 GLN A 104 6.263 5.410 -13.012 1.00 72.32 H new ATOM 0 HG2 GLN A 104 6.248 5.529 -15.433 1.00 33.24 H new ATOM 0 HG3 GLN A 104 7.994 5.395 -15.493 1.00 33.24 H new ATOM 0 HE21 GLN A 104 9.010 3.410 -15.126 1.00 13.42 H new ATOM 0 HE22 GLN A 104 8.109 1.891 -15.106 1.00 13.42 H new