USER MOD reduce.3.24.130724 H: found=0, std=0, add=433, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 423 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 75 CYS SG : rot 108:sc= 0.335 USER MOD Set 1.2: A 77 HIS : no HD1:sc= -0.756 K(o=-0.018,f=-1.2) USER MOD Set 1.3: A 94 CYS SG : rot -141:sc= 0.403 USER MOD Set 2.1: A 42 CYS SG : rot 30:sc= 1.73 USER MOD Set 2.2: A 45 CYS SG : rot -69:sc= 0.349 USER MOD Set 2.3: A 53 CYS SG : rot -60:sc= 2.01 USER MOD Set 2.4: A 56 CYS SG : rot 156:sc= -2.62! USER MOD Set 2.5: A 68 CYS SG : rot -156:sc= 0.982 USER MOD Set 2.6: A 69 THR OG1 : rot -78:sc= -0.645 USER MOD Set 2.7: A 80 HIS : no HE2:sc= -0.817 K(o=0.12,f=-4.8) USER MOD Set 2.8: A 82 HIS : no HE2:sc= -0.0869 K(o=0.12,f=-1.8) USER MOD Set 2.9: A 83 CYS SG : rot -173:sc= -0.772 USER MOD Single : A 41 ASN : amide:sc= -0.367 X(o=-0.37,f=-0.025) USER MOD Single : A 47 ASN : amide:sc= 0.196! C(o=0.2!,f=-4.4!) USER MOD Single : A 48 HIS : no HD1:sc= -0.203 X(o=-0.2,f=-0.26) USER MOD Single : A 50 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 57 GLN : amide:sc= 0.308 K(o=0.31,f=-0.52) USER MOD Single : A 76 ASN : amide:sc= -0.301 X(o=-0.3,f=-0.026) USER MOD Single : A 85 SER OG : rot 180:sc= 0 USER MOD Single : A 89 LYS NZ :NH3+ -166:sc= -0.0202 (180deg=-0.227) USER MOD Single : A 90 THR OG1 : rot -33:sc= 0.286 USER MOD Single : A 92 GLN : amide:sc= 0.312 K(o=0.31,f=-0.21) USER MOD Single : A 98 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 104 GLN : amide:sc= -0.326 X(o=-0.33,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 436 N ASP A 40 1.708 -5.115 -6.758 1.00 31.41 N ATOM 437 CA ASP A 40 0.312 -5.146 -7.134 1.00 41.41 C ATOM 438 C ASP A 40 -0.538 -4.773 -5.945 1.00 22.55 C ATOM 439 O ASP A 40 -1.765 -4.791 -6.001 1.00 24.34 O ATOM 440 CB ASP A 40 -0.111 -6.502 -7.689 1.00 2.10 C ATOM 441 CG ASP A 40 0.630 -6.889 -8.960 1.00 62.15 C ATOM 442 OD1 ASP A 40 0.850 -6.012 -9.823 1.00 1.31 O ATOM 443 OD2 ASP A 40 0.990 -8.080 -9.110 1.00 64.24 O ATOM 0 HA ASP A 40 0.166 -4.420 -7.934 1.00 41.41 H new ATOM 0 HB2 ASP A 40 0.059 -7.266 -6.931 1.00 2.10 H new ATOM 0 HB3 ASP A 40 -1.182 -6.486 -7.891 1.00 2.10 H new ATOM 448 N ASN A 41 0.121 -4.461 -4.854 1.00 14.35 N ATOM 449 CA ASN A 41 -0.534 -3.988 -3.667 1.00 54.41 C ATOM 450 C ASN A 41 0.103 -2.704 -3.208 1.00 51.12 C ATOM 451 O ASN A 41 1.310 -2.517 -3.342 1.00 1.33 O ATOM 452 CB ASN A 41 -0.474 -5.022 -2.536 1.00 50.22 C ATOM 453 CG ASN A 41 -1.357 -6.224 -2.777 1.00 52.54 C ATOM 454 OD1 ASN A 41 -0.926 -7.235 -3.333 1.00 54.11 O ATOM 455 ND2 ASN A 41 -2.597 -6.129 -2.358 1.00 41.41 N ATOM 0 H ASN A 41 1.135 -4.530 -4.769 1.00 14.35 H new ATOM 0 HA ASN A 41 -1.582 -3.816 -3.913 1.00 54.41 H new ATOM 0 HB2 ASN A 41 0.556 -5.356 -2.413 1.00 50.22 H new ATOM 0 HB3 ASN A 41 -0.769 -4.545 -1.601 1.00 50.22 H new ATOM 0 HD21 ASN A 41 -3.241 -6.909 -2.489 1.00 41.41 H new ATOM 0 HD22 ASN A 41 -2.917 -5.275 -1.902 1.00 41.41 H new ATOM 462 N CYS A 42 -0.701 -1.817 -2.681 1.00 52.44 N ATOM 463 CA CYS A 42 -0.189 -0.628 -2.066 1.00 2.41 C ATOM 464 C CYS A 42 0.213 -1.026 -0.680 1.00 44.25 C ATOM 465 O CYS A 42 -0.630 -1.362 0.120 1.00 42.20 O ATOM 466 CB CYS A 42 -1.288 0.430 -1.972 1.00 11.05 C ATOM 467 SG CYS A 42 -0.726 2.093 -1.451 1.00 22.02 S ATOM 0 H CYS A 42 -1.718 -1.900 -2.667 1.00 52.44 H new ATOM 0 HA CYS A 42 0.640 -0.214 -2.639 1.00 2.41 H new ATOM 0 HB2 CYS A 42 -1.772 0.516 -2.945 1.00 11.05 H new ATOM 0 HB3 CYS A 42 -2.045 0.083 -1.269 1.00 11.05 H new ATOM 0 HG CYS A 42 0.500 2.279 -1.842 1.00 22.02 H new ATOM 472 N ALA A 43 1.481 -0.997 -0.395 1.00 60.41 N ATOM 473 CA ALA A 43 1.955 -1.474 0.889 1.00 1.32 C ATOM 474 C ALA A 43 1.538 -0.519 1.988 1.00 33.15 C ATOM 475 O ALA A 43 1.352 -0.910 3.138 1.00 43.30 O ATOM 476 CB ALA A 43 3.462 -1.646 0.867 1.00 4.13 C ATOM 0 H ALA A 43 2.208 -0.653 -1.022 1.00 60.41 H new ATOM 0 HA ALA A 43 1.506 -2.447 1.090 1.00 1.32 H new ATOM 0 HB1 ALA A 43 3.801 -2.005 1.839 1.00 4.13 H new ATOM 0 HB2 ALA A 43 3.735 -2.369 0.098 1.00 4.13 H new ATOM 0 HB3 ALA A 43 3.934 -0.688 0.649 1.00 4.13 H new ATOM 482 N ILE A 44 1.369 0.730 1.596 1.00 14.34 N ATOM 483 CA ILE A 44 1.176 1.827 2.513 1.00 24.42 C ATOM 484 C ILE A 44 -0.189 1.753 3.197 1.00 12.21 C ATOM 485 O ILE A 44 -0.309 1.967 4.393 1.00 21.31 O ATOM 486 CB ILE A 44 1.366 3.157 1.779 1.00 35.23 C ATOM 487 CG1 ILE A 44 2.742 3.127 1.099 1.00 32.31 C ATOM 488 CG2 ILE A 44 1.279 4.325 2.759 1.00 12.25 C ATOM 489 CD1 ILE A 44 3.070 4.346 0.276 1.00 21.02 C ATOM 0 H ILE A 44 1.363 1.010 0.615 1.00 14.34 H new ATOM 0 HA ILE A 44 1.926 1.756 3.301 1.00 24.42 H new ATOM 0 HB ILE A 44 0.581 3.292 1.035 1.00 35.23 H new ATOM 0 HG12 ILE A 44 3.507 3.008 1.866 1.00 32.31 H new ATOM 0 HG13 ILE A 44 2.794 2.248 0.457 1.00 32.31 H new ATOM 0 HG21 ILE A 44 1.416 5.263 2.221 1.00 12.25 H new ATOM 0 HG22 ILE A 44 0.302 4.323 3.241 1.00 12.25 H new ATOM 0 HG23 ILE A 44 2.057 4.224 3.516 1.00 12.25 H new ATOM 0 HD11 ILE A 44 4.061 4.232 -0.164 1.00 21.02 H new ATOM 0 HD12 ILE A 44 2.331 4.459 -0.518 1.00 21.02 H new ATOM 0 HD13 ILE A 44 3.055 5.230 0.913 1.00 21.02 H new ATOM 501 N CYS A 45 -1.213 1.456 2.426 1.00 70.12 N ATOM 502 CA CYS A 45 -2.542 1.268 2.983 1.00 30.14 C ATOM 503 C CYS A 45 -2.827 -0.219 3.102 1.00 22.52 C ATOM 504 O CYS A 45 -3.746 -0.642 3.797 1.00 3.22 O ATOM 505 CB CYS A 45 -3.581 1.937 2.093 1.00 73.01 C ATOM 506 SG CYS A 45 -3.588 1.324 0.388 1.00 23.10 S ATOM 0 H CYS A 45 -1.155 1.339 1.414 1.00 70.12 H new ATOM 0 HA CYS A 45 -2.592 1.724 3.972 1.00 30.14 H new ATOM 0 HB2 CYS A 45 -4.569 1.786 2.527 1.00 73.01 H new ATOM 0 HB3 CYS A 45 -3.398 3.012 2.082 1.00 73.01 H new ATOM 0 HG CYS A 45 -2.500 1.703 -0.214 1.00 23.10 H new ATOM 511 N ARG A 46 -2.009 -0.992 2.401 1.00 13.40 N ATOM 512 CA ARG A 46 -2.062 -2.447 2.361 1.00 52.45 C ATOM 513 C ARG A 46 -3.248 -2.936 1.521 1.00 72.44 C ATOM 514 O ARG A 46 -3.703 -4.069 1.655 1.00 12.01 O ATOM 515 CB ARG A 46 -2.067 -3.046 3.770 1.00 45.02 C ATOM 516 CG ARG A 46 -1.744 -4.523 3.816 1.00 13.12 C ATOM 517 CD ARG A 46 -0.307 -4.778 3.394 1.00 1.12 C ATOM 518 NE ARG A 46 0.030 -6.201 3.375 1.00 52.34 N ATOM 519 CZ ARG A 46 1.033 -6.719 2.664 1.00 33.12 C ATOM 520 NH1 ARG A 46 1.847 -5.913 1.988 1.00 34.25 N ATOM 521 NH2 ARG A 46 1.236 -8.031 2.657 1.00 55.54 N ATOM 0 H ARG A 46 -1.262 -0.608 1.822 1.00 13.40 H new ATOM 0 HA ARG A 46 -1.155 -2.801 1.871 1.00 52.45 H new ATOM 0 HB2 ARG A 46 -1.345 -2.508 4.384 1.00 45.02 H new ATOM 0 HB3 ARG A 46 -3.048 -2.886 4.218 1.00 45.02 H new ATOM 0 HG2 ARG A 46 -1.904 -4.903 4.825 1.00 13.12 H new ATOM 0 HG3 ARG A 46 -2.422 -5.068 3.159 1.00 13.12 H new ATOM 0 HD2 ARG A 46 -0.143 -4.356 2.402 1.00 1.12 H new ATOM 0 HD3 ARG A 46 0.366 -4.258 4.076 1.00 1.12 H new ATOM 0 HE ARG A 46 -0.536 -6.835 3.939 1.00 52.34 H new ATOM 0 HH11 ARG A 46 1.703 -4.904 2.015 1.00 34.25 H new ATOM 0 HH12 ARG A 46 2.615 -6.304 1.443 1.00 34.25 H new ATOM 0 HH21 ARG A 46 0.625 -8.645 3.196 1.00 55.54 H new ATOM 0 HH22 ARG A 46 2.003 -8.425 2.113 1.00 55.54 H new ATOM 535 N ASN A 47 -3.720 -2.089 0.625 1.00 74.20 N ATOM 536 CA ASN A 47 -4.824 -2.488 -0.253 1.00 34.42 C ATOM 537 C ASN A 47 -4.283 -2.886 -1.628 1.00 62.31 C ATOM 538 O ASN A 47 -3.100 -2.722 -1.900 1.00 13.21 O ATOM 539 CB ASN A 47 -5.910 -1.392 -0.377 1.00 12.30 C ATOM 540 CG ASN A 47 -7.179 -1.912 -1.061 1.00 54.24 C ATOM 541 OD1 ASN A 47 -7.505 -3.092 -0.970 1.00 43.04 O ATOM 542 ND2 ASN A 47 -7.883 -1.057 -1.743 1.00 42.32 N ATOM 0 H ASN A 47 -3.372 -1.141 0.481 1.00 74.20 H new ATOM 0 HA ASN A 47 -5.310 -3.351 0.202 1.00 34.42 H new ATOM 0 HB2 ASN A 47 -6.161 -1.017 0.615 1.00 12.30 H new ATOM 0 HB3 ASN A 47 -5.512 -0.550 -0.944 1.00 12.30 H new ATOM 0 HD21 ASN A 47 -8.732 -1.361 -2.221 1.00 42.32 H new ATOM 0 HD22 ASN A 47 -7.587 -0.083 -1.800 1.00 42.32 H new ATOM 549 N HIS A 48 -5.138 -3.414 -2.477 1.00 64.12 N ATOM 550 CA HIS A 48 -4.749 -3.842 -3.810 1.00 2.44 C ATOM 551 C HIS A 48 -4.479 -2.620 -4.706 1.00 51.34 C ATOM 552 O HIS A 48 -5.000 -1.523 -4.458 1.00 61.04 O ATOM 553 CB HIS A 48 -5.845 -4.738 -4.415 1.00 52.32 C ATOM 554 CG HIS A 48 -5.480 -5.370 -5.728 1.00 21.20 C ATOM 555 ND1 HIS A 48 -6.239 -5.237 -6.866 1.00 25.31 N ATOM 556 CD2 HIS A 48 -4.430 -6.149 -6.074 1.00 53.42 C ATOM 557 CE1 HIS A 48 -5.675 -5.909 -7.855 1.00 63.34 C ATOM 558 NE2 HIS A 48 -4.580 -6.464 -7.399 1.00 62.02 N ATOM 0 H HIS A 48 -6.125 -3.560 -2.265 1.00 64.12 H new ATOM 0 HA HIS A 48 -3.828 -4.422 -3.744 1.00 2.44 H new ATOM 0 HB2 HIS A 48 -6.087 -5.526 -3.702 1.00 52.32 H new ATOM 0 HB3 HIS A 48 -6.748 -4.143 -4.551 1.00 52.32 H new ATOM 0 HD2 HIS A 48 -3.624 -6.464 -5.427 1.00 53.42 H new ATOM 0 HE1 HIS A 48 -6.052 -5.987 -8.864 1.00 63.34 H new ATOM 0 HE2 HIS A 48 -3.939 -7.040 -7.945 1.00 62.02 H new ATOM 566 N ILE A 49 -3.644 -2.820 -5.720 1.00 10.24 N ATOM 567 CA ILE A 49 -3.284 -1.779 -6.669 1.00 25.23 C ATOM 568 C ILE A 49 -4.525 -1.217 -7.373 1.00 34.44 C ATOM 569 O ILE A 49 -5.530 -1.922 -7.538 1.00 43.34 O ATOM 570 CB ILE A 49 -2.280 -2.309 -7.738 1.00 50.24 C ATOM 571 CG1 ILE A 49 -1.650 -1.157 -8.523 1.00 23.43 C ATOM 572 CG2 ILE A 49 -2.956 -3.291 -8.683 1.00 43.40 C ATOM 573 CD1 ILE A 49 -0.780 -0.273 -7.668 1.00 3.12 C ATOM 0 H ILE A 49 -3.196 -3.717 -5.906 1.00 10.24 H new ATOM 0 HA ILE A 49 -2.806 -0.982 -6.100 1.00 25.23 H new ATOM 0 HB ILE A 49 -1.485 -2.835 -7.210 1.00 50.24 H new ATOM 0 HG12 ILE A 49 -1.054 -1.564 -9.340 1.00 23.43 H new ATOM 0 HG13 ILE A 49 -2.440 -0.555 -8.973 1.00 23.43 H new ATOM 0 HG21 ILE A 49 -2.233 -3.645 -9.418 1.00 43.40 H new ATOM 0 HG22 ILE A 49 -3.339 -4.138 -8.114 1.00 43.40 H new ATOM 0 HG23 ILE A 49 -3.781 -2.795 -9.195 1.00 43.40 H new ATOM 0 HD11 ILE A 49 -0.361 0.526 -8.280 1.00 3.12 H new ATOM 0 HD12 ILE A 49 -1.378 0.160 -6.866 1.00 3.12 H new ATOM 0 HD13 ILE A 49 0.029 -0.864 -7.239 1.00 3.12 H new ATOM 585 N MET A 50 -4.427 0.053 -7.784 1.00 12.21 N ATOM 586 CA MET A 50 -5.487 0.795 -8.477 1.00 30.14 C ATOM 587 C MET A 50 -6.878 0.548 -7.890 1.00 55.22 C ATOM 588 O MET A 50 -7.735 -0.069 -8.511 1.00 11.43 O ATOM 589 CB MET A 50 -5.446 0.609 -10.016 1.00 31.23 C ATOM 590 CG MET A 50 -5.633 -0.824 -10.508 1.00 72.42 C ATOM 591 SD MET A 50 -5.536 -0.976 -12.301 1.00 70.45 S ATOM 592 CE MET A 50 -5.821 -2.734 -12.498 1.00 23.31 C ATOM 0 H MET A 50 -3.584 0.609 -7.639 1.00 12.21 H new ATOM 0 HA MET A 50 -5.272 1.848 -8.294 1.00 30.14 H new ATOM 0 HB2 MET A 50 -6.222 1.232 -10.461 1.00 31.23 H new ATOM 0 HB3 MET A 50 -4.489 0.980 -10.384 1.00 31.23 H new ATOM 0 HG2 MET A 50 -4.873 -1.459 -10.054 1.00 72.42 H new ATOM 0 HG3 MET A 50 -6.601 -1.194 -10.170 1.00 72.42 H new ATOM 0 HE1 MET A 50 -5.792 -2.991 -13.557 1.00 23.31 H new ATOM 0 HE2 MET A 50 -5.047 -3.290 -11.969 1.00 23.31 H new ATOM 0 HE3 MET A 50 -6.798 -2.992 -12.089 1.00 23.31 H new ATOM 602 N ASP A 51 -7.062 1.006 -6.671 1.00 40.33 N ATOM 603 CA ASP A 51 -8.341 0.924 -5.978 1.00 33.54 C ATOM 604 C ASP A 51 -8.394 2.025 -4.908 1.00 40.42 C ATOM 605 O ASP A 51 -7.456 2.827 -4.806 1.00 74.54 O ATOM 606 CB ASP A 51 -8.511 -0.471 -5.340 1.00 13.51 C ATOM 607 CG ASP A 51 -9.939 -0.755 -4.917 1.00 71.45 C ATOM 608 OD1 ASP A 51 -10.775 -1.068 -5.797 1.00 72.30 O ATOM 609 OD2 ASP A 51 -10.247 -0.649 -3.711 1.00 13.03 O ATOM 0 H ASP A 51 -6.325 1.451 -6.123 1.00 40.33 H new ATOM 0 HA ASP A 51 -9.158 1.070 -6.685 1.00 33.54 H new ATOM 0 HB2 ASP A 51 -8.190 -1.232 -6.051 1.00 13.51 H new ATOM 0 HB3 ASP A 51 -7.857 -0.550 -4.471 1.00 13.51 H new ATOM 614 N LEU A 52 -9.467 2.074 -4.143 1.00 54.23 N ATOM 615 CA LEU A 52 -9.632 3.013 -3.032 1.00 61.34 C ATOM 616 C LEU A 52 -8.695 2.659 -1.889 1.00 5.14 C ATOM 617 O LEU A 52 -8.442 1.496 -1.642 1.00 1.31 O ATOM 618 CB LEU A 52 -11.077 2.936 -2.533 1.00 64.13 C ATOM 619 CG LEU A 52 -12.136 3.543 -3.444 1.00 53.21 C ATOM 620 CD1 LEU A 52 -13.524 3.113 -3.005 1.00 71.40 C ATOM 621 CD2 LEU A 52 -12.032 5.061 -3.404 1.00 2.24 C ATOM 0 H LEU A 52 -10.267 1.455 -4.272 1.00 54.23 H new ATOM 0 HA LEU A 52 -9.398 4.019 -3.379 1.00 61.34 H new ATOM 0 HB2 LEU A 52 -11.327 1.888 -2.368 1.00 64.13 H new ATOM 0 HB3 LEU A 52 -11.132 3.433 -1.565 1.00 64.13 H new ATOM 0 HG LEU A 52 -11.968 3.191 -4.462 1.00 53.21 H new ATOM 0 HD11 LEU A 52 -14.268 3.556 -3.667 1.00 71.40 H new ATOM 0 HD12 LEU A 52 -13.599 2.027 -3.049 1.00 71.40 H new ATOM 0 HD13 LEU A 52 -13.702 3.448 -1.983 1.00 71.40 H new ATOM 0 HD21 LEU A 52 -12.790 5.495 -4.056 1.00 2.24 H new ATOM 0 HD22 LEU A 52 -12.189 5.410 -2.383 1.00 2.24 H new ATOM 0 HD23 LEU A 52 -11.043 5.367 -3.744 1.00 2.24 H new ATOM 633 N CYS A 53 -8.169 3.651 -1.208 1.00 61.32 N ATOM 634 CA CYS A 53 -7.318 3.392 -0.061 1.00 63.12 C ATOM 635 C CYS A 53 -8.179 2.984 1.143 1.00 44.33 C ATOM 636 O CYS A 53 -9.414 3.092 1.100 1.00 13.54 O ATOM 637 CB CYS A 53 -6.489 4.633 0.293 1.00 54.21 C ATOM 638 SG CYS A 53 -5.805 5.536 -1.138 1.00 31.23 S ATOM 0 H CYS A 53 -8.311 4.638 -1.423 1.00 61.32 H new ATOM 0 HA CYS A 53 -6.636 2.580 -0.314 1.00 63.12 H new ATOM 0 HB2 CYS A 53 -7.113 5.316 0.870 1.00 54.21 H new ATOM 0 HB3 CYS A 53 -5.666 4.329 0.940 1.00 54.21 H new ATOM 0 HG CYS A 53 -5.021 4.749 -1.814 1.00 31.23 H new ATOM 643 N ILE A 54 -7.504 2.552 2.196 1.00 52.22 N ATOM 644 CA ILE A 54 -8.107 2.069 3.451 1.00 13.23 C ATOM 645 C ILE A 54 -9.297 2.886 3.916 1.00 42.13 C ATOM 646 O ILE A 54 -10.428 2.403 3.953 1.00 53.34 O ATOM 647 CB ILE A 54 -7.055 2.104 4.583 1.00 51.44 C ATOM 648 CG1 ILE A 54 -6.125 3.339 4.450 1.00 70.13 C ATOM 649 CG2 ILE A 54 -6.281 0.826 4.648 1.00 31.44 C ATOM 650 CD1 ILE A 54 -5.013 3.396 5.458 1.00 23.13 C ATOM 0 H ILE A 54 -6.485 2.523 2.212 1.00 52.22 H new ATOM 0 HA ILE A 54 -8.454 1.058 3.238 1.00 13.23 H new ATOM 0 HB ILE A 54 -7.588 2.203 5.529 1.00 51.44 H new ATOM 0 HG12 ILE A 54 -5.692 3.345 3.450 1.00 70.13 H new ATOM 0 HG13 ILE A 54 -6.728 4.243 4.542 1.00 70.13 H new ATOM 0 HG21 ILE A 54 -5.550 0.884 5.454 1.00 31.44 H new ATOM 0 HG22 ILE A 54 -6.963 -0.003 4.835 1.00 31.44 H new ATOM 0 HG23 ILE A 54 -5.765 0.665 3.702 1.00 31.44 H new ATOM 0 HD11 ILE A 54 -4.415 4.291 5.289 1.00 23.13 H new ATOM 0 HD12 ILE A 54 -5.434 3.425 6.463 1.00 23.13 H new ATOM 0 HD13 ILE A 54 -4.382 2.513 5.354 1.00 23.13 H new ATOM 662 N GLU A 55 -9.027 4.105 4.268 1.00 60.10 N ATOM 663 CA GLU A 55 -9.995 4.986 4.834 1.00 34.42 C ATOM 664 C GLU A 55 -10.693 5.714 3.726 1.00 55.14 C ATOM 665 O GLU A 55 -11.818 6.122 3.870 1.00 64.13 O ATOM 666 CB GLU A 55 -9.275 5.973 5.729 1.00 0.24 C ATOM 667 CG GLU A 55 -8.439 5.284 6.805 1.00 64.12 C ATOM 668 CD GLU A 55 -9.260 4.506 7.797 1.00 14.54 C ATOM 669 OE1 GLU A 55 -10.024 5.124 8.562 1.00 61.42 O ATOM 670 OE2 GLU A 55 -9.155 3.262 7.822 1.00 54.14 O ATOM 0 H GLU A 55 -8.102 4.523 4.166 1.00 60.10 H new ATOM 0 HA GLU A 55 -10.730 4.431 5.417 1.00 34.42 H new ATOM 0 HB2 GLU A 55 -8.629 6.606 5.121 1.00 0.24 H new ATOM 0 HB3 GLU A 55 -10.006 6.627 6.205 1.00 0.24 H new ATOM 0 HG2 GLU A 55 -7.729 4.610 6.326 1.00 64.12 H new ATOM 0 HG3 GLU A 55 -7.856 6.036 7.338 1.00 64.12 H new ATOM 677 N CYS A 56 -10.009 5.825 2.597 1.00 70.21 N ATOM 678 CA CYS A 56 -10.496 6.613 1.467 1.00 55.55 C ATOM 679 C CYS A 56 -11.814 6.088 0.919 1.00 43.14 C ATOM 680 O CYS A 56 -12.666 6.865 0.510 1.00 2.25 O ATOM 681 CB CYS A 56 -9.460 6.659 0.363 1.00 44.53 C ATOM 682 SG CYS A 56 -7.932 7.510 0.840 1.00 65.31 S ATOM 0 H CYS A 56 -9.107 5.376 2.435 1.00 70.21 H new ATOM 0 HA CYS A 56 -10.674 7.622 1.840 1.00 55.55 H new ATOM 0 HB2 CYS A 56 -9.219 5.640 0.059 1.00 44.53 H new ATOM 0 HB3 CYS A 56 -9.889 7.158 -0.506 1.00 44.53 H new ATOM 0 HG CYS A 56 -6.953 7.095 0.093 1.00 65.31 H new ATOM 687 N GLN A 57 -11.974 4.778 0.902 1.00 23.11 N ATOM 688 CA GLN A 57 -13.248 4.180 0.504 1.00 52.25 C ATOM 689 C GLN A 57 -14.390 4.665 1.409 1.00 54.21 C ATOM 690 O GLN A 57 -15.466 5.035 0.931 1.00 34.54 O ATOM 691 CB GLN A 57 -13.159 2.648 0.517 1.00 12.13 C ATOM 692 CG GLN A 57 -12.678 2.061 1.833 1.00 64.52 C ATOM 693 CD GLN A 57 -12.618 0.552 1.826 1.00 73.12 C ATOM 694 OE1 GLN A 57 -13.408 -0.116 1.157 1.00 62.12 O ATOM 695 NE2 GLN A 57 -11.678 0.003 2.558 1.00 54.31 N ATOM 0 H GLN A 57 -11.249 4.107 1.156 1.00 23.11 H new ATOM 0 HA GLN A 57 -13.465 4.500 -0.515 1.00 52.25 H new ATOM 0 HB2 GLN A 57 -14.142 2.237 0.287 1.00 12.13 H new ATOM 0 HB3 GLN A 57 -12.485 2.328 -0.278 1.00 12.13 H new ATOM 0 HG2 GLN A 57 -11.688 2.456 2.059 1.00 64.52 H new ATOM 0 HG3 GLN A 57 -13.342 2.388 2.633 1.00 64.52 H new ATOM 0 HE21 GLN A 57 -11.043 0.591 3.098 1.00 54.31 H new ATOM 0 HE22 GLN A 57 -11.582 -1.012 2.587 1.00 54.31 H new ATOM 816 N GLU A 67 -10.076 3.672 -8.652 1.00 2.32 N ATOM 817 CA GLU A 67 -8.736 3.863 -8.174 1.00 44.13 C ATOM 818 C GLU A 67 -8.641 5.250 -7.562 1.00 32.12 C ATOM 819 O GLU A 67 -8.807 6.247 -8.263 1.00 41.25 O ATOM 820 CB GLU A 67 -7.704 3.707 -9.309 1.00 40.15 C ATOM 821 CG GLU A 67 -7.950 4.596 -10.519 1.00 3.23 C ATOM 822 CD GLU A 67 -6.794 4.593 -11.490 1.00 5.12 C ATOM 823 OE1 GLU A 67 -6.577 3.578 -12.174 1.00 45.40 O ATOM 824 OE2 GLU A 67 -6.084 5.627 -11.573 1.00 1.31 O ATOM 0 HA GLU A 67 -8.510 3.102 -7.427 1.00 44.13 H new ATOM 0 HB2 GLU A 67 -6.712 3.923 -8.912 1.00 40.15 H new ATOM 0 HB3 GLU A 67 -7.697 2.667 -9.635 1.00 40.15 H new ATOM 0 HG2 GLU A 67 -8.851 4.262 -11.033 1.00 3.23 H new ATOM 0 HG3 GLU A 67 -8.134 5.617 -10.183 1.00 3.23 H new ATOM 831 N CYS A 68 -8.418 5.306 -6.255 1.00 72.24 N ATOM 832 CA CYS A 68 -8.267 6.578 -5.546 1.00 45.14 C ATOM 833 C CYS A 68 -7.206 7.412 -6.240 1.00 61.34 C ATOM 834 O CYS A 68 -7.484 8.463 -6.812 1.00 0.40 O ATOM 835 CB CYS A 68 -7.859 6.311 -4.074 1.00 50.14 C ATOM 836 SG CYS A 68 -7.441 7.794 -3.076 1.00 70.34 S ATOM 0 H CYS A 68 -8.337 4.483 -5.659 1.00 72.24 H new ATOM 0 HA CYS A 68 -9.213 7.119 -5.554 1.00 45.14 H new ATOM 0 HB2 CYS A 68 -8.676 5.784 -3.581 1.00 50.14 H new ATOM 0 HB3 CYS A 68 -6.999 5.641 -4.071 1.00 50.14 H new ATOM 0 HG CYS A 68 -6.664 7.450 -2.092 1.00 70.34 H new ATOM 841 N THR A 69 -6.001 6.915 -6.183 1.00 63.32 N ATOM 842 CA THR A 69 -4.861 7.501 -6.835 1.00 43.21 C ATOM 843 C THR A 69 -3.852 6.391 -7.078 1.00 44.44 C ATOM 844 O THR A 69 -3.816 5.429 -6.315 1.00 3.10 O ATOM 845 CB THR A 69 -4.220 8.519 -5.895 1.00 14.44 C ATOM 846 OG1 THR A 69 -4.294 8.007 -4.561 1.00 20.43 O ATOM 847 CG2 THR A 69 -4.872 9.894 -5.975 1.00 73.35 C ATOM 0 H THR A 69 -5.778 6.065 -5.666 1.00 63.32 H new ATOM 0 HA THR A 69 -5.159 7.983 -7.766 1.00 43.21 H new ATOM 0 HB THR A 69 -3.183 8.660 -6.200 1.00 14.44 H new ATOM 0 HG1 THR A 69 -5.201 8.134 -4.212 1.00 20.43 H new ATOM 0 HG21 THR A 69 -4.373 10.574 -5.284 1.00 73.35 H new ATOM 0 HG22 THR A 69 -4.784 10.280 -6.991 1.00 73.35 H new ATOM 0 HG23 THR A 69 -5.926 9.813 -5.707 1.00 73.35 H new ATOM 855 N VAL A 70 -3.051 6.493 -8.102 1.00 44.43 N ATOM 856 CA VAL A 70 -1.991 5.526 -8.291 1.00 22.34 C ATOM 857 C VAL A 70 -0.769 6.166 -8.942 1.00 41.12 C ATOM 858 O VAL A 70 -0.891 6.957 -9.881 1.00 10.03 O ATOM 859 CB VAL A 70 -2.462 4.269 -9.070 1.00 14.03 C ATOM 860 CG1 VAL A 70 -2.870 4.603 -10.486 1.00 62.10 C ATOM 861 CG2 VAL A 70 -1.410 3.179 -9.035 1.00 2.11 C ATOM 0 H VAL A 70 -3.105 7.223 -8.813 1.00 44.43 H new ATOM 0 HA VAL A 70 -1.699 5.181 -7.299 1.00 22.34 H new ATOM 0 HB VAL A 70 -3.351 3.888 -8.567 1.00 14.03 H new ATOM 0 HG11 VAL A 70 -3.193 3.695 -10.995 1.00 62.10 H new ATOM 0 HG12 VAL A 70 -3.690 5.320 -10.469 1.00 62.10 H new ATOM 0 HG13 VAL A 70 -2.022 5.035 -11.017 1.00 62.10 H new ATOM 0 HG21 VAL A 70 -1.767 2.311 -9.589 1.00 2.11 H new ATOM 0 HG22 VAL A 70 -0.490 3.546 -9.490 1.00 2.11 H new ATOM 0 HG23 VAL A 70 -1.215 2.895 -8.001 1.00 2.11 H new ATOM 871 N ALA A 71 0.391 5.839 -8.429 1.00 42.23 N ATOM 872 CA ALA A 71 1.628 6.352 -8.964 1.00 74.24 C ATOM 873 C ALA A 71 2.589 5.224 -9.202 1.00 43.12 C ATOM 874 O ALA A 71 2.749 4.331 -8.357 1.00 4.24 O ATOM 875 CB ALA A 71 2.238 7.375 -8.025 1.00 43.24 C ATOM 0 H ALA A 71 0.505 5.212 -7.632 1.00 42.23 H new ATOM 0 HA ALA A 71 1.417 6.846 -9.913 1.00 74.24 H new ATOM 0 HB1 ALA A 71 3.170 7.748 -8.449 1.00 43.24 H new ATOM 0 HB2 ALA A 71 1.544 8.204 -7.889 1.00 43.24 H new ATOM 0 HB3 ALA A 71 2.439 6.909 -7.060 1.00 43.24 H new ATOM 881 N TRP A 72 3.219 5.254 -10.344 1.00 34.34 N ATOM 882 CA TRP A 72 4.190 4.275 -10.674 1.00 11.12 C ATOM 883 C TRP A 72 5.559 4.828 -10.354 1.00 73.13 C ATOM 884 O TRP A 72 5.842 6.002 -10.601 1.00 30.52 O ATOM 885 CB TRP A 72 4.141 3.948 -12.155 1.00 12.32 C ATOM 886 CG TRP A 72 2.766 3.694 -12.723 1.00 21.25 C ATOM 887 CD1 TRP A 72 2.211 4.299 -13.809 1.00 21.54 C ATOM 888 CD2 TRP A 72 1.770 2.793 -12.224 1.00 43.33 C ATOM 889 NE1 TRP A 72 0.953 3.802 -14.038 1.00 15.34 N ATOM 890 CE2 TRP A 72 0.656 2.884 -13.075 1.00 32.31 C ATOM 891 CE3 TRP A 72 1.720 1.918 -11.155 1.00 14.23 C ATOM 892 CZ2 TRP A 72 -0.497 2.125 -12.884 1.00 32.30 C ATOM 893 CZ3 TRP A 72 0.575 1.168 -10.961 1.00 53.02 C ATOM 894 CH2 TRP A 72 -0.516 1.275 -11.822 1.00 64.54 C ATOM 0 H TRP A 72 3.067 5.961 -11.064 1.00 34.34 H new ATOM 0 HA TRP A 72 3.987 3.370 -10.102 1.00 11.12 H new ATOM 0 HB2 TRP A 72 4.595 4.772 -12.706 1.00 12.32 H new ATOM 0 HB3 TRP A 72 4.757 3.067 -12.335 1.00 12.32 H new ATOM 0 HD1 TRP A 72 2.692 5.061 -14.405 1.00 21.54 H new ATOM 0 HE1 TRP A 72 0.339 4.075 -14.805 1.00 15.34 H new ATOM 0 HE3 TRP A 72 2.560 1.822 -10.483 1.00 14.23 H new ATOM 0 HZ2 TRP A 72 -1.341 2.208 -13.552 1.00 32.30 H new ATOM 0 HZ3 TRP A 72 0.525 0.485 -10.126 1.00 53.02 H new ATOM 0 HH2 TRP A 72 -1.393 0.671 -11.643 1.00 64.54 H new ATOM 905 N GLY A 73 6.390 4.001 -9.820 1.00 31.13 N ATOM 906 CA GLY A 73 7.723 4.381 -9.497 1.00 21.35 C ATOM 907 C GLY A 73 8.679 3.909 -10.553 1.00 45.02 C ATOM 908 O GLY A 73 8.521 2.803 -11.073 1.00 74.01 O ATOM 0 H GLY A 73 6.162 3.033 -9.593 1.00 31.13 H new ATOM 0 HA2 GLY A 73 7.785 5.465 -9.402 1.00 21.35 H new ATOM 0 HA3 GLY A 73 8.003 3.960 -8.531 1.00 21.35 H new ATOM 912 N VAL A 74 9.682 4.729 -10.854 1.00 25.05 N ATOM 913 CA VAL A 74 10.674 4.423 -11.897 1.00 63.34 C ATOM 914 C VAL A 74 11.440 3.165 -11.511 1.00 52.21 C ATOM 915 O VAL A 74 11.939 2.423 -12.354 1.00 21.00 O ATOM 916 CB VAL A 74 11.681 5.588 -12.059 1.00 31.43 C ATOM 917 CG1 VAL A 74 12.664 5.317 -13.190 1.00 24.03 C ATOM 918 CG2 VAL A 74 10.956 6.898 -12.288 1.00 41.11 C ATOM 0 H VAL A 74 9.836 5.623 -10.387 1.00 25.05 H new ATOM 0 HA VAL A 74 10.147 4.276 -12.840 1.00 63.34 H new ATOM 0 HB VAL A 74 12.249 5.665 -11.132 1.00 31.43 H new ATOM 0 HG11 VAL A 74 13.357 6.154 -13.278 1.00 24.03 H new ATOM 0 HG12 VAL A 74 13.221 4.405 -12.977 1.00 24.03 H new ATOM 0 HG13 VAL A 74 12.118 5.199 -14.126 1.00 24.03 H new ATOM 0 HG21 VAL A 74 11.684 7.702 -12.399 1.00 41.11 H new ATOM 0 HG22 VAL A 74 10.353 6.827 -13.193 1.00 41.11 H new ATOM 0 HG23 VAL A 74 10.309 7.109 -11.437 1.00 41.11 H new ATOM 928 N CYS A 75 11.465 2.917 -10.221 1.00 63.22 N ATOM 929 CA CYS A 75 12.150 1.799 -9.632 1.00 21.34 C ATOM 930 C CYS A 75 11.301 0.516 -9.729 1.00 65.15 C ATOM 931 O CYS A 75 11.513 -0.444 -8.982 1.00 14.31 O ATOM 932 CB CYS A 75 12.426 2.154 -8.180 1.00 64.03 C ATOM 933 SG CYS A 75 10.981 2.876 -7.330 1.00 72.11 S ATOM 0 H CYS A 75 10.994 3.508 -9.536 1.00 63.22 H new ATOM 0 HA CYS A 75 13.081 1.602 -10.163 1.00 21.34 H new ATOM 0 HB2 CYS A 75 12.742 1.257 -7.647 1.00 64.03 H new ATOM 0 HB3 CYS A 75 13.255 2.860 -8.136 1.00 64.03 H new ATOM 0 HG CYS A 75 10.504 2.017 -6.479 1.00 72.11 H new ATOM 938 N ASN A 76 10.342 0.529 -10.660 1.00 41.24 N ATOM 939 CA ASN A 76 9.434 -0.584 -10.930 1.00 74.42 C ATOM 940 C ASN A 76 8.613 -0.879 -9.688 1.00 4.04 C ATOM 941 O ASN A 76 8.397 -2.019 -9.292 1.00 13.20 O ATOM 942 CB ASN A 76 10.198 -1.822 -11.431 1.00 21.14 C ATOM 943 CG ASN A 76 9.285 -2.872 -12.068 1.00 32.23 C ATOM 944 OD1 ASN A 76 8.961 -2.787 -13.251 1.00 74.23 O ATOM 945 ND2 ASN A 76 8.877 -3.866 -11.305 1.00 2.35 N ATOM 0 H ASN A 76 10.174 1.336 -11.261 1.00 41.24 H new ATOM 0 HA ASN A 76 8.751 -0.303 -11.732 1.00 74.42 H new ATOM 0 HB2 ASN A 76 10.947 -1.510 -12.159 1.00 21.14 H new ATOM 0 HB3 ASN A 76 10.734 -2.273 -10.596 1.00 21.14 H new ATOM 0 HD21 ASN A 76 8.275 -4.593 -11.693 1.00 2.35 H new ATOM 0 HD22 ASN A 76 9.163 -3.909 -10.327 1.00 2.35 H new ATOM 952 N HIS A 77 8.168 0.179 -9.067 1.00 64.40 N ATOM 953 CA HIS A 77 7.331 0.079 -7.902 1.00 52.22 C ATOM 954 C HIS A 77 5.984 0.689 -8.176 1.00 72.20 C ATOM 955 O HIS A 77 5.853 1.513 -9.071 1.00 51.23 O ATOM 956 CB HIS A 77 7.983 0.710 -6.677 1.00 64.10 C ATOM 957 CG HIS A 77 8.947 -0.194 -5.961 1.00 33.23 C ATOM 958 ND1 HIS A 77 10.057 0.263 -5.263 1.00 31.30 N ATOM 959 CD2 HIS A 77 8.926 -1.537 -5.779 1.00 15.01 C ATOM 960 CE1 HIS A 77 10.655 -0.778 -4.688 1.00 51.34 C ATOM 961 NE2 HIS A 77 9.991 -1.860 -4.989 1.00 51.11 N ATOM 0 H HIS A 77 8.375 1.135 -9.354 1.00 64.40 H new ATOM 0 HA HIS A 77 7.195 -0.979 -7.677 1.00 52.22 H new ATOM 0 HB2 HIS A 77 8.509 1.614 -6.984 1.00 64.10 H new ATOM 0 HB3 HIS A 77 7.203 1.016 -5.980 1.00 64.10 H new ATOM 0 HD2 HIS A 77 8.200 -2.225 -6.185 1.00 15.01 H new ATOM 0 HE1 HIS A 77 11.543 -0.734 -4.074 1.00 51.34 H new ATOM 0 HE2 HIS A 77 10.231 -2.802 -4.681 1.00 51.11 H new ATOM 969 N ALA A 78 4.986 0.270 -7.443 1.00 64.45 N ATOM 970 CA ALA A 78 3.650 0.782 -7.640 1.00 43.22 C ATOM 971 C ALA A 78 2.949 0.968 -6.311 1.00 33.12 C ATOM 972 O ALA A 78 2.874 0.045 -5.503 1.00 75.23 O ATOM 973 CB ALA A 78 2.861 -0.152 -8.535 1.00 73.55 C ATOM 0 H ALA A 78 5.071 -0.426 -6.702 1.00 64.45 H new ATOM 0 HA ALA A 78 3.717 1.755 -8.126 1.00 43.22 H new ATOM 0 HB1 ALA A 78 1.855 0.243 -8.677 1.00 73.55 H new ATOM 0 HB2 ALA A 78 3.358 -0.236 -9.502 1.00 73.55 H new ATOM 0 HB3 ALA A 78 2.802 -1.137 -8.071 1.00 73.55 H new ATOM 979 N PHE A 79 2.477 2.174 -6.080 1.00 71.43 N ATOM 980 CA PHE A 79 1.726 2.517 -4.878 1.00 11.44 C ATOM 981 C PHE A 79 0.592 3.446 -5.241 1.00 24.45 C ATOM 982 O PHE A 79 0.466 3.870 -6.386 1.00 52.40 O ATOM 983 CB PHE A 79 2.617 3.227 -3.852 1.00 72.32 C ATOM 984 CG PHE A 79 3.804 2.431 -3.407 1.00 61.01 C ATOM 985 CD1 PHE A 79 3.723 1.536 -2.349 1.00 61.25 C ATOM 986 CD2 PHE A 79 5.011 2.576 -4.063 1.00 74.31 C ATOM 987 CE1 PHE A 79 4.835 0.808 -1.964 1.00 75.24 C ATOM 988 CE2 PHE A 79 6.114 1.858 -3.682 1.00 60.30 C ATOM 989 CZ PHE A 79 6.028 0.975 -2.639 1.00 60.54 C ATOM 0 H PHE A 79 2.602 2.956 -6.723 1.00 71.43 H new ATOM 0 HA PHE A 79 1.347 1.592 -4.444 1.00 11.44 H new ATOM 0 HB2 PHE A 79 2.965 4.167 -4.280 1.00 72.32 H new ATOM 0 HB3 PHE A 79 2.015 3.478 -2.979 1.00 72.32 H new ATOM 0 HD1 PHE A 79 2.788 1.407 -1.824 1.00 61.25 H new ATOM 0 HD2 PHE A 79 5.086 3.267 -4.890 1.00 74.31 H new ATOM 0 HE1 PHE A 79 4.770 0.113 -1.140 1.00 75.24 H new ATOM 0 HE2 PHE A 79 7.050 1.988 -4.204 1.00 60.30 H new ATOM 0 HZ PHE A 79 6.897 0.407 -2.343 1.00 60.54 H new ATOM 999 N HIS A 80 -0.243 3.763 -4.275 1.00 61.22 N ATOM 1000 CA HIS A 80 -1.229 4.785 -4.478 1.00 72.43 C ATOM 1001 C HIS A 80 -0.527 6.101 -4.402 1.00 55.41 C ATOM 1002 O HIS A 80 0.299 6.285 -3.518 1.00 71.34 O ATOM 1003 CB HIS A 80 -2.282 4.748 -3.379 1.00 32.45 C ATOM 1004 CG HIS A 80 -3.329 3.682 -3.499 1.00 75.22 C ATOM 1005 ND1 HIS A 80 -3.893 3.077 -2.405 1.00 32.32 N ATOM 1006 CD2 HIS A 80 -3.967 3.165 -4.575 1.00 65.44 C ATOM 1007 CE1 HIS A 80 -4.839 2.242 -2.803 1.00 2.11 C ATOM 1008 NE2 HIS A 80 -4.904 2.279 -4.108 1.00 64.41 N ATOM 0 H HIS A 80 -0.254 3.329 -3.352 1.00 61.22 H new ATOM 0 HA HIS A 80 -1.719 4.633 -5.440 1.00 72.43 H new ATOM 0 HB2 HIS A 80 -1.774 4.623 -2.423 1.00 32.45 H new ATOM 0 HB3 HIS A 80 -2.781 5.717 -3.351 1.00 32.45 H new ATOM 0 HD1 HIS A 80 -3.625 3.245 -1.435 1.00 32.32 H new ATOM 0 HD2 HIS A 80 -3.774 3.406 -5.610 1.00 65.44 H new ATOM 0 HE1 HIS A 80 -5.454 1.632 -2.158 1.00 2.11 H new ATOM 1016 N PHE A 81 -0.842 7.019 -5.302 1.00 1.11 N ATOM 1017 CA PHE A 81 -0.229 8.337 -5.245 1.00 72.31 C ATOM 1018 C PHE A 81 -0.526 8.998 -3.920 1.00 53.41 C ATOM 1019 O PHE A 81 0.339 9.611 -3.328 1.00 11.12 O ATOM 1020 CB PHE A 81 -0.605 9.235 -6.432 1.00 4.44 C ATOM 1021 CG PHE A 81 -0.047 10.632 -6.337 1.00 30.12 C ATOM 1022 CD1 PHE A 81 1.297 10.879 -6.555 1.00 41.20 C ATOM 1023 CD2 PHE A 81 -0.877 11.700 -6.026 1.00 1.45 C ATOM 1024 CE1 PHE A 81 1.804 12.160 -6.463 1.00 75.40 C ATOM 1025 CE2 PHE A 81 -0.376 12.983 -5.936 1.00 25.35 C ATOM 1026 CZ PHE A 81 0.966 13.214 -6.156 1.00 14.02 C ATOM 0 H PHE A 81 -1.504 6.882 -6.066 1.00 1.11 H new ATOM 0 HA PHE A 81 0.848 8.191 -5.326 1.00 72.31 H new ATOM 0 HB2 PHE A 81 -0.249 8.773 -7.353 1.00 4.44 H new ATOM 0 HB3 PHE A 81 -1.691 9.291 -6.503 1.00 4.44 H new ATOM 0 HD1 PHE A 81 1.957 10.060 -6.800 1.00 41.20 H new ATOM 0 HD2 PHE A 81 -1.928 11.525 -5.852 1.00 1.45 H new ATOM 0 HE1 PHE A 81 2.856 12.338 -6.631 1.00 75.40 H new ATOM 0 HE2 PHE A 81 -1.034 13.805 -5.694 1.00 25.35 H new ATOM 0 HZ PHE A 81 1.361 14.217 -6.088 1.00 14.02 H new ATOM 1036 N HIS A 82 -1.751 8.854 -3.460 1.00 31.32 N ATOM 1037 CA HIS A 82 -2.173 9.446 -2.201 1.00 22.30 C ATOM 1038 C HIS A 82 -1.333 8.903 -1.041 1.00 51.24 C ATOM 1039 O HIS A 82 -0.841 9.668 -0.213 1.00 61.45 O ATOM 1040 CB HIS A 82 -3.652 9.123 -1.977 1.00 60.34 C ATOM 1041 CG HIS A 82 -4.291 9.793 -0.820 1.00 12.31 C ATOM 1042 ND1 HIS A 82 -5.545 9.441 -0.358 1.00 21.31 N ATOM 1043 CD2 HIS A 82 -3.879 10.825 -0.061 1.00 30.00 C ATOM 1044 CE1 HIS A 82 -5.876 10.254 0.644 1.00 2.43 C ATOM 1045 NE2 HIS A 82 -4.884 11.104 0.838 1.00 22.11 N ATOM 0 H HIS A 82 -2.480 8.328 -3.942 1.00 31.32 H new ATOM 0 HA HIS A 82 -2.031 10.526 -2.243 1.00 22.30 H new ATOM 0 HB2 HIS A 82 -4.203 9.391 -2.878 1.00 60.34 H new ATOM 0 HB3 HIS A 82 -3.754 8.045 -1.850 1.00 60.34 H new ATOM 0 HD1 HIS A 82 -6.122 8.684 -0.724 1.00 21.31 H new ATOM 0 HD2 HIS A 82 -2.933 11.340 -0.142 1.00 30.00 H new ATOM 0 HE1 HIS A 82 -6.799 10.223 1.203 1.00 2.43 H new ATOM 1053 N CYS A 83 -1.170 7.591 -0.997 1.00 54.45 N ATOM 1054 CA CYS A 83 -0.422 6.949 0.058 1.00 22.11 C ATOM 1055 C CYS A 83 1.064 7.259 -0.062 1.00 0.32 C ATOM 1056 O CYS A 83 1.714 7.612 0.921 1.00 42.00 O ATOM 1057 CB CYS A 83 -0.652 5.441 0.013 1.00 62.41 C ATOM 1058 SG CYS A 83 -2.399 4.947 0.119 1.00 71.22 S ATOM 0 H CYS A 83 -1.553 6.948 -1.691 1.00 54.45 H new ATOM 0 HA CYS A 83 -0.772 7.337 1.015 1.00 22.11 H new ATOM 0 HB2 CYS A 83 -0.231 5.049 -0.913 1.00 62.41 H new ATOM 0 HB3 CYS A 83 -0.105 4.977 0.834 1.00 62.41 H new ATOM 0 HG CYS A 83 -2.479 3.653 0.219 1.00 71.22 H new ATOM 1063 N ILE A 84 1.598 7.140 -1.278 1.00 0.21 N ATOM 1064 CA ILE A 84 3.021 7.382 -1.497 1.00 73.30 C ATOM 1065 C ILE A 84 3.369 8.854 -1.247 1.00 41.04 C ATOM 1066 O ILE A 84 4.440 9.159 -0.762 1.00 22.45 O ATOM 1067 CB ILE A 84 3.515 6.921 -2.909 1.00 2.43 C ATOM 1068 CG1 ILE A 84 5.041 6.901 -2.973 1.00 1.11 C ATOM 1069 CG2 ILE A 84 2.976 7.818 -3.999 1.00 3.00 C ATOM 1070 CD1 ILE A 84 5.687 5.854 -2.090 1.00 23.22 C ATOM 0 H ILE A 84 1.074 6.881 -2.114 1.00 0.21 H new ATOM 0 HA ILE A 84 3.553 6.766 -0.772 1.00 73.30 H new ATOM 0 HB ILE A 84 3.138 5.911 -3.069 1.00 2.43 H new ATOM 0 HG12 ILE A 84 5.348 6.729 -4.005 1.00 1.11 H new ATOM 0 HG13 ILE A 84 5.418 7.883 -2.688 1.00 1.11 H new ATOM 0 HG21 ILE A 84 3.337 7.471 -4.967 1.00 3.00 H new ATOM 0 HG22 ILE A 84 1.886 7.791 -3.987 1.00 3.00 H new ATOM 0 HG23 ILE A 84 3.315 8.840 -3.830 1.00 3.00 H new ATOM 0 HD11 ILE A 84 6.771 5.908 -2.195 1.00 23.22 H new ATOM 0 HD12 ILE A 84 5.414 6.036 -1.051 1.00 23.22 H new ATOM 0 HD13 ILE A 84 5.342 4.864 -2.388 1.00 23.22 H new ATOM 1082 N SER A 85 2.441 9.749 -1.570 1.00 54.31 N ATOM 1083 CA SER A 85 2.627 11.179 -1.352 1.00 21.43 C ATOM 1084 C SER A 85 2.810 11.461 0.128 1.00 64.33 C ATOM 1085 O SER A 85 3.695 12.218 0.518 1.00 75.03 O ATOM 1086 CB SER A 85 1.415 11.949 -1.873 1.00 54.22 C ATOM 1087 OG SER A 85 1.596 13.355 -1.769 1.00 61.43 O ATOM 0 H SER A 85 1.543 9.505 -1.988 1.00 54.31 H new ATOM 0 HA SER A 85 3.517 11.502 -1.891 1.00 21.43 H new ATOM 0 HB2 SER A 85 1.235 11.682 -2.914 1.00 54.22 H new ATOM 0 HB3 SER A 85 0.529 11.654 -1.311 1.00 54.22 H new ATOM 0 HG SER A 85 0.801 13.813 -2.113 1.00 61.43 H new ATOM 1093 N ARG A 86 1.980 10.831 0.950 1.00 31.45 N ATOM 1094 CA ARG A 86 2.110 10.957 2.402 1.00 75.14 C ATOM 1095 C ARG A 86 3.449 10.407 2.851 1.00 10.43 C ATOM 1096 O ARG A 86 4.143 10.994 3.705 1.00 20.11 O ATOM 1097 CB ARG A 86 1.002 10.185 3.103 1.00 43.33 C ATOM 1098 CG ARG A 86 -0.382 10.754 2.907 1.00 40.04 C ATOM 1099 CD ARG A 86 -0.488 12.157 3.470 1.00 53.14 C ATOM 1100 NE ARG A 86 -0.151 12.224 4.901 1.00 1.04 N ATOM 1101 CZ ARG A 86 -0.252 13.331 5.636 1.00 54.40 C ATOM 1102 NH1 ARG A 86 -0.779 14.424 5.109 1.00 42.43 N ATOM 1103 NH2 ARG A 86 0.159 13.338 6.897 1.00 64.41 N ATOM 0 H ARG A 86 1.214 10.231 0.642 1.00 31.45 H new ATOM 0 HA ARG A 86 2.037 12.013 2.662 1.00 75.14 H new ATOM 0 HB2 ARG A 86 1.011 9.156 2.744 1.00 43.33 H new ATOM 0 HB3 ARG A 86 1.219 10.153 4.171 1.00 43.33 H new ATOM 0 HG2 ARG A 86 -0.624 10.768 1.844 1.00 40.04 H new ATOM 0 HG3 ARG A 86 -1.114 10.109 3.393 1.00 40.04 H new ATOM 0 HD2 ARG A 86 0.176 12.818 2.914 1.00 53.14 H new ATOM 0 HD3 ARG A 86 -1.503 12.527 3.323 1.00 53.14 H new ATOM 0 HE ARG A 86 0.179 11.373 5.357 1.00 1.04 H new ATOM 0 HH11 ARG A 86 -1.106 14.418 4.143 1.00 42.43 H new ATOM 0 HH12 ARG A 86 -0.858 15.273 5.669 1.00 42.43 H new ATOM 0 HH21 ARG A 86 0.555 12.493 7.309 1.00 64.41 H new ATOM 0 HH22 ARG A 86 0.079 14.188 7.455 1.00 64.41 H new ATOM 1117 N TRP A 87 3.821 9.301 2.255 1.00 2.02 N ATOM 1118 CA TRP A 87 5.067 8.659 2.553 1.00 45.01 C ATOM 1119 C TRP A 87 6.223 9.583 2.218 1.00 20.34 C ATOM 1120 O TRP A 87 7.105 9.792 3.019 1.00 43.54 O ATOM 1121 CB TRP A 87 5.175 7.358 1.762 1.00 12.12 C ATOM 1122 CG TRP A 87 6.488 6.701 1.898 1.00 13.05 C ATOM 1123 CD1 TRP A 87 7.468 6.641 0.958 1.00 45.30 C ATOM 1124 CD2 TRP A 87 6.978 6.023 3.049 1.00 31.41 C ATOM 1125 NE1 TRP A 87 8.537 5.962 1.461 1.00 14.22 N ATOM 1126 CE2 TRP A 87 8.265 5.572 2.746 1.00 52.22 C ATOM 1127 CE3 TRP A 87 6.445 5.757 4.309 1.00 14.34 C ATOM 1128 CZ2 TRP A 87 9.042 4.863 3.659 1.00 11.02 C ATOM 1129 CZ3 TRP A 87 7.210 5.055 5.219 1.00 62.33 C ATOM 1130 CH2 TRP A 87 8.497 4.616 4.890 1.00 40.13 C ATOM 0 H TRP A 87 3.263 8.823 1.548 1.00 2.02 H new ATOM 0 HA TRP A 87 5.108 8.429 3.618 1.00 45.01 H new ATOM 0 HB2 TRP A 87 4.397 6.672 2.096 1.00 12.12 H new ATOM 0 HB3 TRP A 87 4.987 7.565 0.708 1.00 12.12 H new ATOM 0 HD1 TRP A 87 7.409 7.065 -0.033 1.00 45.30 H new ATOM 0 HE1 TRP A 87 9.405 5.773 0.959 1.00 14.22 H new ATOM 0 HE3 TRP A 87 5.452 6.094 4.569 1.00 14.34 H new ATOM 0 HZ2 TRP A 87 10.035 4.522 3.406 1.00 11.02 H new ATOM 0 HZ3 TRP A 87 6.809 4.842 6.199 1.00 62.33 H new ATOM 0 HH2 TRP A 87 9.073 4.071 5.623 1.00 40.13 H new ATOM 1141 N LEU A 88 6.168 10.152 1.044 1.00 2.31 N ATOM 1142 CA LEU A 88 7.192 11.040 0.537 1.00 34.20 C ATOM 1143 C LEU A 88 7.204 12.375 1.255 1.00 2.55 C ATOM 1144 O LEU A 88 8.209 13.092 1.254 1.00 1.05 O ATOM 1145 CB LEU A 88 7.021 11.208 -0.939 1.00 35.35 C ATOM 1146 CG LEU A 88 7.250 9.938 -1.727 1.00 2.35 C ATOM 1147 CD1 LEU A 88 6.800 10.132 -3.134 1.00 31.41 C ATOM 1148 CD2 LEU A 88 8.724 9.522 -1.675 1.00 34.10 C ATOM 0 H LEU A 88 5.394 10.011 0.395 1.00 2.31 H new ATOM 0 HA LEU A 88 8.164 10.587 0.732 1.00 34.20 H new ATOM 0 HB2 LEU A 88 6.014 11.573 -1.140 1.00 35.35 H new ATOM 0 HB3 LEU A 88 7.713 11.973 -1.291 1.00 35.35 H new ATOM 0 HG LEU A 88 6.665 9.134 -1.279 1.00 2.35 H new ATOM 0 HD11 LEU A 88 6.967 9.215 -3.699 1.00 31.41 H new ATOM 0 HD12 LEU A 88 5.738 10.378 -3.146 1.00 31.41 H new ATOM 0 HD13 LEU A 88 7.366 10.946 -3.588 1.00 31.41 H new ATOM 0 HD21 LEU A 88 8.864 8.606 -2.249 1.00 34.10 H new ATOM 0 HD22 LEU A 88 9.341 10.314 -2.100 1.00 34.10 H new ATOM 0 HD23 LEU A 88 9.017 9.350 -0.639 1.00 34.10 H new ATOM 1160 N LYS A 89 6.089 12.714 1.842 1.00 62.52 N ATOM 1161 CA LYS A 89 5.975 13.897 2.651 1.00 1.34 C ATOM 1162 C LYS A 89 6.935 13.788 3.831 1.00 64.34 C ATOM 1163 O LYS A 89 7.565 14.773 4.228 1.00 31.10 O ATOM 1164 CB LYS A 89 4.532 14.049 3.143 1.00 75.03 C ATOM 1165 CG LYS A 89 4.248 15.327 3.915 1.00 11.42 C ATOM 1166 CD LYS A 89 2.803 15.369 4.397 1.00 4.42 C ATOM 1167 CE LYS A 89 1.813 15.535 3.247 1.00 65.13 C ATOM 1168 NZ LYS A 89 1.993 16.822 2.534 1.00 63.41 N ATOM 0 H LYS A 89 5.227 12.173 1.772 1.00 62.52 H new ATOM 0 HA LYS A 89 6.233 14.777 2.062 1.00 1.34 H new ATOM 0 HB2 LYS A 89 3.864 14.006 2.283 1.00 75.03 H new ATOM 0 HB3 LYS A 89 4.289 13.197 3.778 1.00 75.03 H new ATOM 0 HG2 LYS A 89 4.921 15.396 4.769 1.00 11.42 H new ATOM 0 HG3 LYS A 89 4.448 16.190 3.281 1.00 11.42 H new ATOM 0 HD2 LYS A 89 2.576 14.451 4.939 1.00 4.42 H new ATOM 0 HD3 LYS A 89 2.681 16.193 5.100 1.00 4.42 H new ATOM 0 HE2 LYS A 89 1.935 14.712 2.543 1.00 65.13 H new ATOM 0 HE3 LYS A 89 0.796 15.475 3.634 1.00 65.13 H new ATOM 0 HZ1 LYS A 89 1.167 17.001 1.928 1.00 63.41 H new ATOM 0 HZ2 LYS A 89 2.088 17.592 3.226 1.00 63.41 H new ATOM 0 HZ3 LYS A 89 2.850 16.777 1.947 1.00 63.41 H new ATOM 1182 N THR A 90 7.047 12.584 4.387 1.00 22.15 N ATOM 1183 CA THR A 90 7.923 12.368 5.527 1.00 50.13 C ATOM 1184 C THR A 90 9.197 11.529 5.174 1.00 51.40 C ATOM 1185 O THR A 90 10.093 11.371 6.006 1.00 63.14 O ATOM 1186 CB THR A 90 7.130 11.735 6.712 1.00 74.30 C ATOM 1187 OG1 THR A 90 7.926 11.676 7.905 1.00 55.13 O ATOM 1188 CG2 THR A 90 6.612 10.345 6.366 1.00 43.42 C ATOM 0 H THR A 90 6.547 11.754 4.069 1.00 22.15 H new ATOM 0 HA THR A 90 8.290 13.347 5.836 1.00 50.13 H new ATOM 0 HB THR A 90 6.274 12.384 6.896 1.00 74.30 H new ATOM 0 HG1 THR A 90 8.864 11.526 7.665 1.00 55.13 H new ATOM 0 HG21 THR A 90 6.065 9.938 7.217 1.00 43.42 H new ATOM 0 HG22 THR A 90 5.947 10.408 5.504 1.00 43.42 H new ATOM 0 HG23 THR A 90 7.452 9.692 6.129 1.00 43.42 H new ATOM 1196 N ARG A 91 9.278 11.030 3.936 1.00 21.43 N ATOM 1197 CA ARG A 91 10.367 10.146 3.497 1.00 21.21 C ATOM 1198 C ARG A 91 10.747 10.445 2.066 1.00 1.34 C ATOM 1199 O ARG A 91 9.981 11.033 1.326 1.00 45.31 O ATOM 1200 CB ARG A 91 9.991 8.661 3.611 1.00 21.34 C ATOM 1201 CG ARG A 91 9.729 8.171 5.020 1.00 65.04 C ATOM 1202 CD ARG A 91 11.004 8.214 5.841 1.00 61.20 C ATOM 1203 NE ARG A 91 10.814 7.727 7.204 1.00 50.23 N ATOM 1204 CZ ARG A 91 11.490 8.175 8.266 1.00 41.12 C ATOM 1205 NH1 ARG A 91 12.373 9.165 8.132 1.00 13.11 N ATOM 1206 NH2 ARG A 91 11.279 7.636 9.463 1.00 52.04 N ATOM 0 H ARG A 91 8.591 11.227 3.208 1.00 21.43 H new ATOM 0 HA ARG A 91 11.212 10.339 4.158 1.00 21.21 H new ATOM 0 HB2 ARG A 91 9.101 8.480 3.009 1.00 21.34 H new ATOM 0 HB3 ARG A 91 10.795 8.065 3.179 1.00 21.34 H new ATOM 0 HG2 ARG A 91 8.965 8.790 5.491 1.00 65.04 H new ATOM 0 HG3 ARG A 91 9.342 7.153 4.991 1.00 65.04 H new ATOM 0 HD2 ARG A 91 11.769 7.613 5.348 1.00 61.20 H new ATOM 0 HD3 ARG A 91 11.375 9.238 5.874 1.00 61.20 H new ATOM 0 HE ARG A 91 10.119 6.996 7.356 1.00 50.23 H new ATOM 0 HH11 ARG A 91 12.535 9.584 7.216 1.00 13.11 H new ATOM 0 HH12 ARG A 91 12.887 9.504 8.945 1.00 13.11 H new ATOM 0 HH21 ARG A 91 10.602 6.881 9.570 1.00 52.04 H new ATOM 0 HH22 ARG A 91 11.795 7.977 10.274 1.00 52.04 H new ATOM 1220 N GLN A 92 11.930 10.059 1.684 1.00 44.42 N ATOM 1221 CA GLN A 92 12.402 10.275 0.330 1.00 55.54 C ATOM 1222 C GLN A 92 12.866 8.997 -0.337 1.00 43.51 C ATOM 1223 O GLN A 92 13.361 9.006 -1.473 1.00 32.21 O ATOM 1224 CB GLN A 92 13.478 11.327 0.340 1.00 43.42 C ATOM 1225 CG GLN A 92 12.919 12.718 0.584 1.00 61.33 C ATOM 1226 CD GLN A 92 12.115 13.231 -0.598 1.00 13.41 C ATOM 1227 OE1 GLN A 92 12.660 13.850 -1.513 1.00 44.53 O ATOM 1228 NE2 GLN A 92 10.827 12.960 -0.602 1.00 73.15 N ATOM 0 H GLN A 92 12.599 9.587 2.293 1.00 44.42 H new ATOM 0 HA GLN A 92 11.565 10.628 -0.272 1.00 55.54 H new ATOM 0 HB2 GLN A 92 14.208 11.090 1.114 1.00 43.42 H new ATOM 0 HB3 GLN A 92 14.007 11.312 -0.613 1.00 43.42 H new ATOM 0 HG2 GLN A 92 12.287 12.703 1.472 1.00 61.33 H new ATOM 0 HG3 GLN A 92 13.739 13.406 0.789 1.00 61.33 H new ATOM 0 HE21 GLN A 92 10.412 12.445 0.174 1.00 73.15 H new ATOM 0 HE22 GLN A 92 10.244 13.265 -1.381 1.00 73.15 H new ATOM 1237 N VAL A 93 12.665 7.907 0.346 1.00 53.44 N ATOM 1238 CA VAL A 93 13.084 6.600 -0.117 1.00 23.32 C ATOM 1239 C VAL A 93 11.913 5.645 -0.092 1.00 3.11 C ATOM 1240 O VAL A 93 10.945 5.897 0.591 1.00 62.13 O ATOM 1241 CB VAL A 93 14.217 6.039 0.768 1.00 10.22 C ATOM 1242 CG1 VAL A 93 15.502 6.818 0.545 1.00 35.13 C ATOM 1243 CG2 VAL A 93 13.820 6.132 2.229 1.00 11.44 C ATOM 0 H VAL A 93 12.200 7.893 1.254 1.00 53.44 H new ATOM 0 HA VAL A 93 13.454 6.704 -1.137 1.00 23.32 H new ATOM 0 HB VAL A 93 14.384 4.996 0.498 1.00 10.22 H new ATOM 0 HG11 VAL A 93 16.290 6.409 1.177 1.00 35.13 H new ATOM 0 HG12 VAL A 93 15.798 6.739 -0.501 1.00 35.13 H new ATOM 0 HG13 VAL A 93 15.341 7.866 0.799 1.00 35.13 H new ATOM 0 HG21 VAL A 93 14.623 5.735 2.850 1.00 11.44 H new ATOM 0 HG22 VAL A 93 13.640 7.174 2.491 1.00 11.44 H new ATOM 0 HG23 VAL A 93 12.911 5.554 2.397 1.00 11.44 H new ATOM 1253 N CYS A 94 12.004 4.567 -0.851 1.00 70.41 N ATOM 1254 CA CYS A 94 10.962 3.564 -0.915 1.00 31.45 C ATOM 1255 C CYS A 94 10.731 2.925 0.444 1.00 41.25 C ATOM 1256 O CYS A 94 11.663 2.699 1.182 1.00 50.20 O ATOM 1257 CB CYS A 94 11.359 2.480 -1.915 1.00 54.44 C ATOM 1258 SG CYS A 94 11.430 3.031 -3.648 1.00 71.52 S ATOM 0 H CYS A 94 12.809 4.364 -1.443 1.00 70.41 H new ATOM 0 HA CYS A 94 10.040 4.051 -1.231 1.00 31.45 H new ATOM 0 HB2 CYS A 94 12.335 2.085 -1.633 1.00 54.44 H new ATOM 0 HB3 CYS A 94 10.648 1.657 -1.839 1.00 54.44 H new ATOM 0 HG CYS A 94 10.954 2.099 -4.419 1.00 71.52 H new ATOM 1263 N PRO A 95 9.487 2.640 0.797 1.00 34.00 N ATOM 1264 CA PRO A 95 9.185 1.934 2.042 1.00 50.51 C ATOM 1265 C PRO A 95 9.672 0.492 1.979 1.00 1.03 C ATOM 1266 O PRO A 95 10.048 -0.110 2.986 1.00 22.23 O ATOM 1267 CB PRO A 95 7.653 1.996 2.123 1.00 30.25 C ATOM 1268 CG PRO A 95 7.200 2.179 0.715 1.00 70.43 C ATOM 1269 CD PRO A 95 8.278 2.970 0.026 1.00 44.42 C ATOM 0 HA PRO A 95 9.674 2.373 2.912 1.00 50.51 H new ATOM 0 HB2 PRO A 95 7.243 1.083 2.554 1.00 30.25 H new ATOM 0 HB3 PRO A 95 7.324 2.822 2.754 1.00 30.25 H new ATOM 0 HG2 PRO A 95 7.051 1.216 0.226 1.00 70.43 H new ATOM 0 HG3 PRO A 95 6.247 2.706 0.678 1.00 70.43 H new ATOM 0 HD2 PRO A 95 8.379 2.685 -1.021 1.00 44.42 H new ATOM 0 HD3 PRO A 95 8.067 4.039 0.046 1.00 44.42 H new ATOM 1277 N LEU A 96 9.650 -0.046 0.769 1.00 12.12 N ATOM 1278 CA LEU A 96 10.003 -1.431 0.525 1.00 74.25 C ATOM 1279 C LEU A 96 11.505 -1.570 0.456 1.00 70.10 C ATOM 1280 O LEU A 96 12.106 -2.444 1.070 1.00 55.44 O ATOM 1281 CB LEU A 96 9.434 -1.874 -0.829 1.00 3.23 C ATOM 1282 CG LEU A 96 7.964 -1.573 -1.089 1.00 55.23 C ATOM 1283 CD1 LEU A 96 7.529 -2.133 -2.436 1.00 33.53 C ATOM 1284 CD2 LEU A 96 7.068 -2.061 0.037 1.00 13.45 C ATOM 0 H LEU A 96 9.386 0.469 -0.071 1.00 12.12 H new ATOM 0 HA LEU A 96 9.599 -2.041 1.333 1.00 74.25 H new ATOM 0 HB2 LEU A 96 10.022 -1.401 -1.615 1.00 3.23 H new ATOM 0 HB3 LEU A 96 9.582 -2.950 -0.924 1.00 3.23 H new ATOM 0 HG LEU A 96 7.854 -0.489 -1.122 1.00 55.23 H new ATOM 0 HD11 LEU A 96 6.476 -1.907 -2.601 1.00 33.53 H new ATOM 0 HD12 LEU A 96 8.126 -1.681 -3.228 1.00 33.53 H new ATOM 0 HD13 LEU A 96 7.674 -3.213 -2.445 1.00 33.53 H new ATOM 0 HD21 LEU A 96 6.030 -1.823 -0.195 1.00 13.45 H new ATOM 0 HD22 LEU A 96 7.177 -3.140 0.147 1.00 13.45 H new ATOM 0 HD23 LEU A 96 7.353 -1.571 0.968 1.00 13.45 H new ATOM 1296 N ASP A 97 12.094 -0.660 -0.298 1.00 62.04 N ATOM 1297 CA ASP A 97 13.479 -0.769 -0.718 1.00 74.45 C ATOM 1298 C ASP A 97 14.367 0.078 0.159 1.00 33.25 C ATOM 1299 O ASP A 97 15.537 -0.231 0.379 1.00 42.30 O ATOM 1300 CB ASP A 97 13.586 -0.261 -2.147 1.00 45.14 C ATOM 1301 CG ASP A 97 14.593 -1.015 -2.966 1.00 72.25 C ATOM 1302 OD1 ASP A 97 15.636 -1.391 -2.427 1.00 21.14 O ATOM 1303 OD2 ASP A 97 14.344 -1.239 -4.172 1.00 70.22 O ATOM 0 H ASP A 97 11.623 0.179 -0.638 1.00 62.04 H new ATOM 0 HA ASP A 97 13.795 -1.809 -0.644 1.00 74.45 H new ATOM 0 HB2 ASP A 97 12.610 -0.333 -2.626 1.00 45.14 H new ATOM 0 HB3 ASP A 97 13.856 0.795 -2.132 1.00 45.14 H new ATOM 1308 N ASN A 98 13.781 1.150 0.662 1.00 35.04 N ATOM 1309 CA ASN A 98 14.482 2.187 1.419 1.00 30.41 C ATOM 1310 C ASN A 98 15.577 2.844 0.593 1.00 11.25 C ATOM 1311 O ASN A 98 16.596 3.291 1.113 1.00 72.21 O ATOM 1312 CB ASN A 98 14.998 1.661 2.757 1.00 11.31 C ATOM 1313 CG ASN A 98 13.858 1.294 3.696 1.00 50.22 C ATOM 1314 OD1 ASN A 98 13.436 0.137 3.757 1.00 4.53 O ATOM 1315 ND2 ASN A 98 13.335 2.266 4.421 1.00 24.22 N ATOM 0 H ASN A 98 12.783 1.333 0.557 1.00 35.04 H new ATOM 0 HA ASN A 98 13.756 2.966 1.651 1.00 30.41 H new ATOM 0 HB2 ASN A 98 15.625 0.786 2.586 1.00 11.31 H new ATOM 0 HB3 ASN A 98 15.627 2.417 3.227 1.00 11.31 H new ATOM 0 HD21 ASN A 98 12.560 2.070 5.054 1.00 24.22 H new ATOM 0 HD22 ASN A 98 13.706 3.213 4.348 1.00 24.22 H new ATOM 1322 N ARG A 99 15.319 2.936 -0.698 1.00 42.13 N ATOM 1323 CA ARG A 99 16.166 3.656 -1.631 1.00 44.02 C ATOM 1324 C ARG A 99 15.320 4.675 -2.334 1.00 52.14 C ATOM 1325 O ARG A 99 14.118 4.489 -2.410 1.00 11.41 O ATOM 1326 CB ARG A 99 16.827 2.721 -2.640 1.00 74.13 C ATOM 1327 CG ARG A 99 17.826 1.780 -2.009 1.00 21.34 C ATOM 1328 CD ARG A 99 18.513 0.889 -3.042 1.00 61.45 C ATOM 1329 NE ARG A 99 17.617 -0.116 -3.601 1.00 34.35 N ATOM 1330 CZ ARG A 99 17.873 -0.906 -4.652 1.00 2.50 C ATOM 1331 NH1 ARG A 99 18.972 -0.745 -5.381 1.00 44.24 N ATOM 1332 NH2 ARG A 99 17.004 -1.850 -4.975 1.00 34.52 N ATOM 0 H ARG A 99 14.503 2.507 -1.135 1.00 42.13 H new ATOM 0 HA ARG A 99 16.973 4.140 -1.081 1.00 44.02 H new ATOM 0 HB2 ARG A 99 16.057 2.138 -3.145 1.00 74.13 H new ATOM 0 HB3 ARG A 99 17.329 3.316 -3.403 1.00 74.13 H new ATOM 0 HG2 ARG A 99 18.579 2.358 -1.473 1.00 21.34 H new ATOM 0 HG3 ARG A 99 17.320 1.156 -1.273 1.00 21.34 H new ATOM 0 HD2 ARG A 99 18.905 1.509 -3.848 1.00 61.45 H new ATOM 0 HD3 ARG A 99 19.366 0.393 -2.578 1.00 61.45 H new ATOM 0 HE ARG A 99 16.709 -0.228 -3.149 1.00 34.35 H new ATOM 0 HH11 ARG A 99 19.638 -0.010 -5.144 1.00 44.24 H new ATOM 0 HH12 ARG A 99 19.150 -1.357 -6.178 1.00 44.24 H new ATOM 0 HH21 ARG A 99 16.152 -1.969 -4.426 1.00 34.52 H new ATOM 0 HH22 ARG A 99 17.186 -2.459 -5.773 1.00 34.52 H new ATOM 1346 N GLU A 100 15.936 5.741 -2.827 1.00 51.15 N ATOM 1347 CA GLU A 100 15.214 6.895 -3.380 1.00 32.21 C ATOM 1348 C GLU A 100 14.044 6.515 -4.252 1.00 24.33 C ATOM 1349 O GLU A 100 14.187 5.774 -5.237 1.00 52.10 O ATOM 1350 CB GLU A 100 16.137 7.777 -4.189 1.00 23.43 C ATOM 1351 CG GLU A 100 17.183 8.481 -3.383 1.00 70.34 C ATOM 1352 CD GLU A 100 18.078 9.310 -4.261 1.00 0.12 C ATOM 1353 OE1 GLU A 100 17.613 10.345 -4.782 1.00 73.04 O ATOM 1354 OE2 GLU A 100 19.251 8.938 -4.452 1.00 53.42 O ATOM 0 H GLU A 100 16.951 5.837 -2.858 1.00 51.15 H new ATOM 0 HA GLU A 100 14.830 7.430 -2.511 1.00 32.21 H new ATOM 0 HB2 GLU A 100 16.629 7.168 -4.948 1.00 23.43 H new ATOM 0 HB3 GLU A 100 15.539 8.521 -4.716 1.00 23.43 H new ATOM 0 HG2 GLU A 100 16.705 9.120 -2.640 1.00 70.34 H new ATOM 0 HG3 GLU A 100 17.780 7.749 -2.838 1.00 70.34 H new ATOM 1361 N TRP A 101 12.892 7.032 -3.890 1.00 21.35 N ATOM 1362 CA TRP A 101 11.709 6.852 -4.675 1.00 64.20 C ATOM 1363 C TRP A 101 11.670 7.914 -5.755 1.00 25.11 C ATOM 1364 O TRP A 101 11.948 9.090 -5.485 1.00 43.01 O ATOM 1365 CB TRP A 101 10.444 6.952 -3.795 1.00 42.20 C ATOM 1366 CG TRP A 101 9.205 7.201 -4.609 1.00 31.05 C ATOM 1367 CD1 TRP A 101 8.711 8.410 -4.992 1.00 70.51 C ATOM 1368 CD2 TRP A 101 8.334 6.228 -5.162 1.00 41.32 C ATOM 1369 NE1 TRP A 101 7.588 8.247 -5.744 1.00 62.51 N ATOM 1370 CE2 TRP A 101 7.329 6.920 -5.868 1.00 72.10 C ATOM 1371 CE3 TRP A 101 8.303 4.848 -5.132 1.00 62.32 C ATOM 1372 CZ2 TRP A 101 6.311 6.275 -6.536 1.00 44.12 C ATOM 1373 CZ3 TRP A 101 7.286 4.203 -5.802 1.00 51.24 C ATOM 1374 CH2 TRP A 101 6.302 4.921 -6.495 1.00 2.41 C ATOM 0 H TRP A 101 12.757 7.586 -3.044 1.00 21.35 H new ATOM 0 HA TRP A 101 11.729 5.860 -5.126 1.00 64.20 H new ATOM 0 HB2 TRP A 101 10.324 6.029 -3.227 1.00 42.20 H new ATOM 0 HB3 TRP A 101 10.569 7.757 -3.071 1.00 42.20 H new ATOM 0 HD1 TRP A 101 9.148 9.364 -4.736 1.00 70.51 H new ATOM 0 HE1 TRP A 101 7.031 9.000 -6.149 1.00 62.51 H new ATOM 0 HE3 TRP A 101 9.056 4.288 -4.597 1.00 62.32 H new ATOM 0 HZ2 TRP A 101 5.551 6.826 -7.070 1.00 44.12 H new ATOM 0 HZ3 TRP A 101 7.247 3.124 -5.793 1.00 51.24 H new ATOM 0 HH2 TRP A 101 5.519 4.383 -7.008 1.00 2.41 H new ATOM 1385 N GLU A 102 11.336 7.511 -6.961 1.00 1.21 N ATOM 1386 CA GLU A 102 11.159 8.438 -8.052 1.00 54.12 C ATOM 1387 C GLU A 102 9.870 8.109 -8.793 1.00 24.24 C ATOM 1388 O GLU A 102 9.523 6.931 -8.951 1.00 1.34 O ATOM 1389 CB GLU A 102 12.361 8.392 -8.994 1.00 21.41 C ATOM 1390 CG GLU A 102 13.660 8.821 -8.328 1.00 2.43 C ATOM 1391 CD GLU A 102 14.829 8.820 -9.266 1.00 21.22 C ATOM 1392 OE1 GLU A 102 14.869 9.678 -10.169 1.00 14.55 O ATOM 1393 OE2 GLU A 102 15.729 7.970 -9.109 1.00 23.34 O ATOM 0 H GLU A 102 11.180 6.534 -7.211 1.00 1.21 H new ATOM 0 HA GLU A 102 11.087 9.451 -7.657 1.00 54.12 H new ATOM 0 HB2 GLU A 102 12.475 7.378 -9.379 1.00 21.41 H new ATOM 0 HB3 GLU A 102 12.168 9.038 -9.850 1.00 21.41 H new ATOM 0 HG2 GLU A 102 13.536 9.821 -7.913 1.00 2.43 H new ATOM 0 HG3 GLU A 102 13.871 8.153 -7.493 1.00 2.43 H new ATOM 1400 N PHE A 103 9.174 9.129 -9.255 1.00 51.42 N ATOM 1401 CA PHE A 103 7.890 8.941 -9.910 1.00 64.52 C ATOM 1402 C PHE A 103 8.084 8.704 -11.378 1.00 34.51 C ATOM 1403 O PHE A 103 8.683 9.523 -12.068 1.00 4.30 O ATOM 1404 CB PHE A 103 7.004 10.186 -9.779 1.00 2.43 C ATOM 1405 CG PHE A 103 6.449 10.468 -8.427 1.00 54.45 C ATOM 1406 CD1 PHE A 103 5.369 9.754 -7.955 1.00 63.52 C ATOM 1407 CD2 PHE A 103 6.985 11.466 -7.642 1.00 34.34 C ATOM 1408 CE1 PHE A 103 4.832 10.023 -6.716 1.00 54.42 C ATOM 1409 CE2 PHE A 103 6.454 11.749 -6.403 1.00 32.54 C ATOM 1410 CZ PHE A 103 5.373 11.024 -5.940 1.00 75.34 C ATOM 0 H PHE A 103 9.476 10.101 -9.190 1.00 51.42 H new ATOM 0 HA PHE A 103 7.416 8.087 -9.427 1.00 64.52 H new ATOM 0 HB2 PHE A 103 7.584 11.052 -10.097 1.00 2.43 H new ATOM 0 HB3 PHE A 103 6.171 10.087 -10.475 1.00 2.43 H new ATOM 0 HD1 PHE A 103 4.938 8.973 -8.565 1.00 63.52 H new ATOM 0 HD2 PHE A 103 7.831 12.033 -8.002 1.00 34.34 H new ATOM 0 HE1 PHE A 103 3.990 9.451 -6.354 1.00 54.42 H new ATOM 0 HE2 PHE A 103 6.881 12.534 -5.796 1.00 32.54 H new ATOM 0 HZ PHE A 103 4.952 11.242 -4.970 1.00 75.34 H new ATOM 1420 N GLN A 104 7.602 7.586 -11.857 1.00 33.25 N ATOM 1421 CA GLN A 104 7.565 7.360 -13.277 1.00 40.22 C ATOM 1422 C GLN A 104 6.379 8.145 -13.826 1.00 43.44 C ATOM 1423 O GLN A 104 6.482 8.862 -14.817 1.00 22.10 O ATOM 1424 CB GLN A 104 7.424 5.863 -13.579 1.00 72.32 C ATOM 1425 CG GLN A 104 7.551 5.524 -15.052 1.00 33.24 C ATOM 1426 CD GLN A 104 8.917 5.885 -15.595 1.00 32.32 C ATOM 1427 OE1 GLN A 104 9.863 5.117 -15.482 1.00 61.13 O ATOM 1428 NE2 GLN A 104 9.025 7.063 -16.178 1.00 13.42 N ATOM 0 H GLN A 104 7.232 6.824 -11.289 1.00 33.25 H new ATOM 0 HA GLN A 104 8.490 7.693 -13.748 1.00 40.22 H new ATOM 0 HB2 GLN A 104 8.185 5.316 -13.022 1.00 72.32 H new ATOM 0 HB3 GLN A 104 6.455 5.518 -13.218 1.00 72.32 H new ATOM 0 HG2 GLN A 104 7.372 4.459 -15.197 1.00 33.24 H new ATOM 0 HG3 GLN A 104 6.784 6.055 -15.615 1.00 33.24 H new ATOM 0 HE21 GLN A 104 8.210 7.673 -16.251 1.00 13.42 H new ATOM 0 HE22 GLN A 104 9.923 7.365 -16.556 1.00 13.42 H new