USER MOD reduce.3.24.130724 H: found=0, std=0, add=433, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 423 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 75 CYS SG : rot -167:sc= -0.901! USER MOD Set 1.2: A 77 HIS :FLIP no HE2:sc= -2.39 F(o=-4.8,f=-2.9) USER MOD Set 1.3: A 94 CYS SG : rot 177:sc= 0.369 USER MOD Set 2.1: A 42 CYS SG : rot 30:sc= 1.48 USER MOD Set 2.2: A 45 CYS SG : rot -63:sc= 0.139 USER MOD Set 2.3: A 53 CYS SG : rot 87:sc= 1.97 USER MOD Set 2.4: A 56 CYS SG : rot 140:sc= -2.09! USER MOD Set 2.5: A 68 CYS SG : rot 135:sc= 1.95 USER MOD Set 2.6: A 80 HIS : no HE2:sc= -0.625 K(o=1.5,f=-4.6!) USER MOD Set 2.7: A 82 HIS : no HE2:sc= -0.117 K(o=1.5,f=0.18) USER MOD Set 2.8: A 83 CYS SG : rot -162:sc= -1.17! USER MOD Single : A 41 ASN : amide:sc= -0.0568 K(o=-0.057,f=-3.2!) USER MOD Single : A 47 ASN : amide:sc= 0.297 K(o=0.3,f=-2.7!) USER MOD Single : A 48 HIS : no HD1:sc= -2.43! X(o=-2.4!,f=-2.1) USER MOD Single : A 50 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 THR OG1 : rot 180:sc= -0.0414 USER MOD Single : A 76 ASN :FLIP amide:sc=-0.00245 F(o=-1.3,f=-0.0025) USER MOD Single : A 85 SER OG : rot 53:sc= 1.27 USER MOD Single : A 89 LYS NZ :NH3+ -171:sc=-0.000988 (180deg=-0.0737) USER MOD Single : A 90 THR OG1 : rot -23:sc= 0.195 USER MOD Single : A 92 GLN : amide:sc= -0.0748 X(o=-0.075,f=-0.16) USER MOD Single : A 98 ASN : amide:sc= -0.104 K(o=-0.1,f=-1.4!) USER MOD Single : A 104 GLN : amide:sc= -0.0785 X(o=-0.078,f=-0.38) USER MOD ----------------------------------------------------------------- ATOM 436 N ASP A 40 1.004 -5.200 -6.369 1.00 31.41 N ATOM 437 CA ASP A 40 -0.422 -5.322 -6.702 1.00 41.41 C ATOM 438 C ASP A 40 -1.256 -4.807 -5.553 1.00 22.55 C ATOM 439 O ASP A 40 -2.469 -4.670 -5.644 1.00 24.34 O ATOM 440 CB ASP A 40 -0.766 -6.759 -6.998 1.00 2.10 C ATOM 441 CG ASP A 40 -2.256 -7.037 -7.180 1.00 62.15 C ATOM 442 OD1 ASP A 40 -2.841 -6.652 -8.214 1.00 1.31 O ATOM 443 OD2 ASP A 40 -2.855 -7.662 -6.281 1.00 64.24 O ATOM 0 HA ASP A 40 -0.635 -4.727 -7.590 1.00 41.41 H new ATOM 0 HB2 ASP A 40 -0.241 -7.065 -7.903 1.00 2.10 H new ATOM 0 HB3 ASP A 40 -0.391 -7.382 -6.186 1.00 2.10 H new ATOM 448 N ASN A 41 -0.608 -4.548 -4.461 1.00 14.35 N ATOM 449 CA ASN A 41 -1.234 -3.878 -3.365 1.00 54.41 C ATOM 450 C ASN A 41 -0.351 -2.748 -2.903 1.00 51.12 C ATOM 451 O ASN A 41 0.871 -2.857 -2.912 1.00 1.33 O ATOM 452 CB ASN A 41 -1.589 -4.832 -2.195 1.00 50.22 C ATOM 453 CG ASN A 41 -0.392 -5.513 -1.551 1.00 52.54 C ATOM 454 OD1 ASN A 41 0.603 -5.795 -2.197 1.00 54.11 O ATOM 455 ND2 ASN A 41 -0.491 -5.789 -0.265 1.00 41.41 N ATOM 0 H ASN A 41 0.369 -4.795 -4.304 1.00 14.35 H new ATOM 0 HA ASN A 41 -2.185 -3.478 -3.717 1.00 54.41 H new ATOM 0 HB2 ASN A 41 -2.124 -4.267 -1.432 1.00 50.22 H new ATOM 0 HB3 ASN A 41 -2.273 -5.598 -2.562 1.00 50.22 H new ATOM 0 HD21 ASN A 41 0.279 -6.252 0.218 1.00 41.41 H new ATOM 0 HD22 ASN A 41 -1.338 -5.540 0.246 1.00 41.41 H new ATOM 462 N CYS A 42 -0.973 -1.652 -2.552 1.00 52.44 N ATOM 463 CA CYS A 42 -0.269 -0.524 -2.012 1.00 2.41 C ATOM 464 C CYS A 42 0.196 -0.931 -0.650 1.00 44.25 C ATOM 465 O CYS A 42 -0.612 -1.199 0.198 1.00 42.20 O ATOM 466 CB CYS A 42 -1.249 0.644 -1.869 1.00 11.05 C ATOM 467 SG CYS A 42 -0.510 2.239 -1.378 1.00 22.02 S ATOM 0 H CYS A 42 -1.981 -1.519 -2.633 1.00 52.44 H new ATOM 0 HA CYS A 42 0.563 -0.224 -2.649 1.00 2.41 H new ATOM 0 HB2 CYS A 42 -1.765 0.780 -2.820 1.00 11.05 H new ATOM 0 HB3 CYS A 42 -2.005 0.372 -1.132 1.00 11.05 H new ATOM 0 HG CYS A 42 0.710 2.307 -1.823 1.00 22.02 H new ATOM 472 N ALA A 43 1.478 -0.969 -0.429 1.00 60.41 N ATOM 473 CA ALA A 43 1.984 -1.475 0.831 1.00 1.32 C ATOM 474 C ALA A 43 1.789 -0.450 1.922 1.00 33.15 C ATOM 475 O ALA A 43 1.811 -0.769 3.103 1.00 43.30 O ATOM 476 CB ALA A 43 3.453 -1.856 0.709 1.00 4.13 C ATOM 0 H ALA A 43 2.191 -0.662 -1.090 1.00 60.41 H new ATOM 0 HA ALA A 43 1.423 -2.372 1.093 1.00 1.32 H new ATOM 0 HB1 ALA A 43 3.812 -2.233 1.667 1.00 4.13 H new ATOM 0 HB2 ALA A 43 3.566 -2.629 -0.051 1.00 4.13 H new ATOM 0 HB3 ALA A 43 4.034 -0.979 0.424 1.00 4.13 H new ATOM 482 N ILE A 44 1.590 0.784 1.510 1.00 14.34 N ATOM 483 CA ILE A 44 1.530 1.898 2.425 1.00 24.42 C ATOM 484 C ILE A 44 0.239 1.859 3.256 1.00 12.21 C ATOM 485 O ILE A 44 0.257 2.058 4.476 1.00 21.31 O ATOM 486 CB ILE A 44 1.671 3.224 1.663 1.00 35.23 C ATOM 487 CG1 ILE A 44 2.964 3.170 0.843 1.00 32.31 C ATOM 488 CG2 ILE A 44 1.712 4.398 2.635 1.00 12.25 C ATOM 489 CD1 ILE A 44 3.223 4.390 -0.011 1.00 21.02 C ATOM 0 H ILE A 44 1.466 1.041 0.531 1.00 14.34 H new ATOM 0 HA ILE A 44 2.365 1.820 3.121 1.00 24.42 H new ATOM 0 HB ILE A 44 0.814 3.366 1.005 1.00 35.23 H new ATOM 0 HG12 ILE A 44 3.804 3.035 1.524 1.00 32.31 H new ATOM 0 HG13 ILE A 44 2.932 2.292 0.198 1.00 32.31 H new ATOM 0 HG21 ILE A 44 1.812 5.329 2.077 1.00 12.25 H new ATOM 0 HG22 ILE A 44 0.791 4.421 3.217 1.00 12.25 H new ATOM 0 HG23 ILE A 44 2.563 4.284 3.307 1.00 12.25 H new ATOM 0 HD11 ILE A 44 4.159 4.262 -0.555 1.00 21.02 H new ATOM 0 HD12 ILE A 44 2.406 4.517 -0.721 1.00 21.02 H new ATOM 0 HD13 ILE A 44 3.291 5.272 0.626 1.00 21.02 H new ATOM 501 N CYS A 45 -0.866 1.578 2.585 1.00 70.12 N ATOM 502 CA CYS A 45 -2.158 1.428 3.243 1.00 30.14 C ATOM 503 C CYS A 45 -2.507 -0.044 3.340 1.00 22.52 C ATOM 504 O CYS A 45 -3.345 -0.451 4.142 1.00 3.22 O ATOM 505 CB CYS A 45 -3.242 2.158 2.442 1.00 73.01 C ATOM 506 SG CYS A 45 -3.365 1.612 0.713 1.00 23.10 S ATOM 0 H CYS A 45 -0.895 1.448 1.574 1.00 70.12 H new ATOM 0 HA CYS A 45 -2.102 1.859 4.243 1.00 30.14 H new ATOM 0 HB2 CYS A 45 -4.205 2.008 2.930 1.00 73.01 H new ATOM 0 HB3 CYS A 45 -3.037 3.228 2.462 1.00 73.01 H new ATOM 0 HG CYS A 45 -2.257 1.887 0.091 1.00 23.10 H new ATOM 511 N ARG A 46 -1.836 -0.826 2.512 1.00 13.40 N ATOM 512 CA ARG A 46 -2.050 -2.252 2.391 1.00 52.45 C ATOM 513 C ARG A 46 -3.409 -2.607 1.820 1.00 72.44 C ATOM 514 O ARG A 46 -4.091 -3.511 2.308 1.00 12.01 O ATOM 515 CB ARG A 46 -1.685 -3.017 3.661 1.00 45.02 C ATOM 516 CG ARG A 46 -0.179 -3.142 3.854 1.00 13.12 C ATOM 517 CD ARG A 46 0.178 -3.841 5.150 1.00 1.12 C ATOM 518 NE ARG A 46 -0.138 -3.028 6.321 1.00 52.34 N ATOM 519 CZ ARG A 46 -0.064 -3.454 7.582 1.00 33.12 C ATOM 520 NH1 ARG A 46 0.271 -4.713 7.840 1.00 34.25 N ATOM 521 NH2 ARG A 46 -0.327 -2.623 8.581 1.00 55.54 N ATOM 0 H ARG A 46 -1.108 -0.474 1.890 1.00 13.40 H new ATOM 0 HA ARG A 46 -1.341 -2.601 1.641 1.00 52.45 H new ATOM 0 HB2 ARG A 46 -2.118 -2.510 4.524 1.00 45.02 H new ATOM 0 HB3 ARG A 46 -2.127 -4.013 3.621 1.00 45.02 H new ATOM 0 HG2 ARG A 46 0.248 -3.694 3.017 1.00 13.12 H new ATOM 0 HG3 ARG A 46 0.270 -2.149 3.844 1.00 13.12 H new ATOM 0 HD2 ARG A 46 -0.360 -4.787 5.211 1.00 1.12 H new ATOM 0 HD3 ARG A 46 1.242 -4.079 5.151 1.00 1.12 H new ATOM 0 HE ARG A 46 -0.437 -2.066 6.163 1.00 52.34 H new ATOM 0 HH11 ARG A 46 0.472 -5.355 7.073 1.00 34.25 H new ATOM 0 HH12 ARG A 46 0.327 -5.038 8.805 1.00 34.25 H new ATOM 0 HH21 ARG A 46 -0.586 -1.656 8.385 1.00 55.54 H new ATOM 0 HH22 ARG A 46 -0.270 -2.951 9.545 1.00 55.54 H new ATOM 535 N ASN A 47 -3.784 -1.900 0.752 1.00 74.20 N ATOM 536 CA ASN A 47 -4.988 -2.248 -0.008 1.00 34.42 C ATOM 537 C ASN A 47 -4.603 -2.437 -1.466 1.00 62.31 C ATOM 538 O ASN A 47 -3.516 -2.033 -1.867 1.00 13.21 O ATOM 539 CB ASN A 47 -6.098 -1.190 0.118 1.00 12.30 C ATOM 540 CG ASN A 47 -7.453 -1.731 -0.347 1.00 54.24 C ATOM 541 OD1 ASN A 47 -7.744 -2.916 -0.184 1.00 43.04 O ATOM 542 ND2 ASN A 47 -8.268 -0.899 -0.944 1.00 42.32 N ATOM 0 H ASN A 47 -3.277 -1.090 0.396 1.00 74.20 H new ATOM 0 HA ASN A 47 -5.395 -3.171 0.406 1.00 34.42 H new ATOM 0 HB2 ASN A 47 -6.173 -0.864 1.155 1.00 12.30 H new ATOM 0 HB3 ASN A 47 -5.834 -0.313 -0.474 1.00 12.30 H new ATOM 0 HD21 ASN A 47 -9.170 -1.227 -1.288 1.00 42.32 H new ATOM 0 HD22 ASN A 47 -8.001 0.078 -1.065 1.00 42.32 H new ATOM 549 N HIS A 48 -5.486 -3.025 -2.249 1.00 64.12 N ATOM 550 CA HIS A 48 -5.187 -3.410 -3.634 1.00 2.44 C ATOM 551 C HIS A 48 -4.746 -2.204 -4.496 1.00 51.34 C ATOM 552 O HIS A 48 -5.169 -1.060 -4.271 1.00 61.04 O ATOM 553 CB HIS A 48 -6.399 -4.118 -4.264 1.00 52.32 C ATOM 554 CG HIS A 48 -6.055 -5.091 -5.361 1.00 21.20 C ATOM 555 ND1 HIS A 48 -6.407 -6.428 -5.330 1.00 25.31 N ATOM 556 CD2 HIS A 48 -5.394 -4.915 -6.521 1.00 53.42 C ATOM 557 CE1 HIS A 48 -5.965 -7.016 -6.428 1.00 63.34 C ATOM 558 NE2 HIS A 48 -5.350 -6.119 -7.162 1.00 62.02 N ATOM 0 H HIS A 48 -6.435 -3.254 -1.952 1.00 64.12 H new ATOM 0 HA HIS A 48 -4.346 -4.103 -3.606 1.00 2.44 H new ATOM 0 HB2 HIS A 48 -6.940 -4.649 -3.481 1.00 52.32 H new ATOM 0 HB3 HIS A 48 -7.076 -3.364 -4.664 1.00 52.32 H new ATOM 0 HD2 HIS A 48 -4.974 -3.987 -6.880 1.00 53.42 H new ATOM 0 HE1 HIS A 48 -6.089 -8.059 -6.679 1.00 63.34 H new ATOM 0 HE2 HIS A 48 -4.910 -6.293 -8.066 1.00 62.02 H new ATOM 566 N ILE A 49 -3.877 -2.491 -5.465 1.00 10.24 N ATOM 567 CA ILE A 49 -3.281 -1.505 -6.352 1.00 25.23 C ATOM 568 C ILE A 49 -4.335 -0.695 -7.100 1.00 34.44 C ATOM 569 O ILE A 49 -5.396 -1.218 -7.459 1.00 43.34 O ATOM 570 CB ILE A 49 -2.307 -2.154 -7.401 1.00 50.24 C ATOM 571 CG1 ILE A 49 -1.484 -1.080 -8.104 1.00 23.43 C ATOM 572 CG2 ILE A 49 -3.041 -3.021 -8.416 1.00 43.40 C ATOM 573 CD1 ILE A 49 -0.515 -0.396 -7.174 1.00 3.12 C ATOM 0 H ILE A 49 -3.563 -3.442 -5.656 1.00 10.24 H new ATOM 0 HA ILE A 49 -2.710 -0.841 -5.703 1.00 25.23 H new ATOM 0 HB ILE A 49 -1.634 -2.811 -6.850 1.00 50.24 H new ATOM 0 HG12 ILE A 49 -0.934 -1.531 -8.930 1.00 23.43 H new ATOM 0 HG13 ILE A 49 -2.155 -0.337 -8.536 1.00 23.43 H new ATOM 0 HG21 ILE A 49 -2.324 -3.446 -9.118 1.00 43.40 H new ATOM 0 HG22 ILE A 49 -3.562 -3.826 -7.898 1.00 43.40 H new ATOM 0 HG23 ILE A 49 -3.763 -2.412 -8.960 1.00 43.40 H new ATOM 0 HD11 ILE A 49 0.046 0.359 -7.724 1.00 3.12 H new ATOM 0 HD12 ILE A 49 -1.065 0.080 -6.362 1.00 3.12 H new ATOM 0 HD13 ILE A 49 0.175 -1.132 -6.762 1.00 3.12 H new ATOM 585 N MET A 50 -4.023 0.596 -7.313 1.00 12.21 N ATOM 586 CA MET A 50 -4.835 1.539 -8.117 1.00 30.14 C ATOM 587 C MET A 50 -6.334 1.461 -7.843 1.00 55.22 C ATOM 588 O MET A 50 -7.156 1.596 -8.747 1.00 11.43 O ATOM 589 CB MET A 50 -4.515 1.446 -9.630 1.00 31.23 C ATOM 590 CG MET A 50 -4.574 0.051 -10.234 1.00 72.42 C ATOM 591 SD MET A 50 -4.073 0.017 -11.957 1.00 70.45 S ATOM 592 CE MET A 50 -4.149 -1.742 -12.278 1.00 23.31 C ATOM 0 H MET A 50 -3.183 1.026 -6.925 1.00 12.21 H new ATOM 0 HA MET A 50 -4.533 2.530 -7.780 1.00 30.14 H new ATOM 0 HB2 MET A 50 -5.214 2.085 -10.170 1.00 31.23 H new ATOM 0 HB3 MET A 50 -3.517 1.852 -9.797 1.00 31.23 H new ATOM 0 HG2 MET A 50 -3.931 -0.616 -9.660 1.00 72.42 H new ATOM 0 HG3 MET A 50 -5.590 -0.334 -10.148 1.00 72.42 H new ATOM 0 HE1 MET A 50 -3.865 -1.936 -13.312 1.00 23.31 H new ATOM 0 HE2 MET A 50 -3.464 -2.264 -11.610 1.00 23.31 H new ATOM 0 HE3 MET A 50 -5.165 -2.099 -12.108 1.00 23.31 H new ATOM 602 N ASP A 51 -6.669 1.262 -6.590 1.00 40.33 N ATOM 603 CA ASP A 51 -8.052 1.235 -6.139 1.00 33.54 C ATOM 604 C ASP A 51 -8.207 2.324 -5.071 1.00 40.42 C ATOM 605 O ASP A 51 -7.288 3.140 -4.874 1.00 74.54 O ATOM 606 CB ASP A 51 -8.348 -0.164 -5.539 1.00 13.51 C ATOM 607 CG ASP A 51 -9.814 -0.448 -5.240 1.00 71.45 C ATOM 608 OD1 ASP A 51 -10.674 0.408 -5.524 1.00 13.03 O ATOM 609 OD2 ASP A 51 -10.115 -1.539 -4.730 1.00 72.30 O ATOM 0 H ASP A 51 -5.989 1.113 -5.845 1.00 40.33 H new ATOM 0 HA ASP A 51 -8.749 1.418 -6.957 1.00 33.54 H new ATOM 0 HB2 ASP A 51 -7.982 -0.923 -6.231 1.00 13.51 H new ATOM 0 HB3 ASP A 51 -7.778 -0.273 -4.616 1.00 13.51 H new ATOM 614 N LEU A 52 -9.332 2.354 -4.417 1.00 54.23 N ATOM 615 CA LEU A 52 -9.562 3.184 -3.252 1.00 61.34 C ATOM 616 C LEU A 52 -8.683 2.691 -2.109 1.00 5.14 C ATOM 617 O LEU A 52 -8.392 1.507 -2.021 1.00 1.31 O ATOM 618 CB LEU A 52 -11.036 3.071 -2.854 1.00 64.13 C ATOM 619 CG LEU A 52 -12.028 3.747 -3.799 1.00 53.21 C ATOM 620 CD1 LEU A 52 -13.445 3.288 -3.502 1.00 71.40 C ATOM 621 CD2 LEU A 52 -11.933 5.252 -3.619 1.00 2.24 C ATOM 0 H LEU A 52 -10.141 1.790 -4.680 1.00 54.23 H new ATOM 0 HA LEU A 52 -9.319 4.223 -3.473 1.00 61.34 H new ATOM 0 HB2 LEU A 52 -11.294 2.015 -2.780 1.00 64.13 H new ATOM 0 HB3 LEU A 52 -11.159 3.499 -1.859 1.00 64.13 H new ATOM 0 HG LEU A 52 -11.784 3.476 -4.826 1.00 53.21 H new ATOM 0 HD11 LEU A 52 -14.138 3.780 -4.185 1.00 71.40 H new ATOM 0 HD12 LEU A 52 -13.512 2.208 -3.633 1.00 71.40 H new ATOM 0 HD13 LEU A 52 -13.703 3.546 -2.475 1.00 71.40 H new ATOM 0 HD21 LEU A 52 -12.638 5.744 -4.290 1.00 2.24 H new ATOM 0 HD22 LEU A 52 -12.172 5.511 -2.588 1.00 2.24 H new ATOM 0 HD23 LEU A 52 -10.921 5.583 -3.850 1.00 2.24 H new ATOM 633 N CYS A 53 -8.218 3.592 -1.270 1.00 61.32 N ATOM 634 CA CYS A 53 -7.419 3.195 -0.122 1.00 63.12 C ATOM 635 C CYS A 53 -8.327 2.654 0.980 1.00 44.33 C ATOM 636 O CYS A 53 -9.544 2.604 0.822 1.00 13.54 O ATOM 637 CB CYS A 53 -6.611 4.383 0.397 1.00 54.21 C ATOM 638 SG CYS A 53 -5.681 5.279 -0.889 1.00 31.23 S ATOM 0 H CYS A 53 -8.375 4.596 -1.356 1.00 61.32 H new ATOM 0 HA CYS A 53 -6.726 2.411 -0.428 1.00 63.12 H new ATOM 0 HB2 CYS A 53 -7.288 5.080 0.891 1.00 54.21 H new ATOM 0 HB3 CYS A 53 -5.911 4.028 1.154 1.00 54.21 H new ATOM 0 HG CYS A 53 -6.443 6.187 -1.422 1.00 31.23 H new ATOM 643 N ILE A 54 -7.730 2.305 2.100 1.00 52.22 N ATOM 644 CA ILE A 54 -8.435 1.656 3.201 1.00 13.23 C ATOM 645 C ILE A 54 -9.552 2.526 3.764 1.00 42.13 C ATOM 646 O ILE A 54 -10.677 2.067 3.955 1.00 53.34 O ATOM 647 CB ILE A 54 -7.440 1.343 4.337 1.00 51.44 C ATOM 648 CG1 ILE A 54 -6.712 2.621 4.748 1.00 70.13 C ATOM 649 CG2 ILE A 54 -6.464 0.295 3.897 1.00 31.44 C ATOM 650 CD1 ILE A 54 -5.794 2.480 5.910 1.00 23.13 C ATOM 0 H ILE A 54 -6.738 2.461 2.280 1.00 52.22 H new ATOM 0 HA ILE A 54 -8.879 0.742 2.806 1.00 13.23 H new ATOM 0 HB ILE A 54 -7.986 0.958 5.198 1.00 51.44 H new ATOM 0 HG12 ILE A 54 -6.139 2.985 3.895 1.00 70.13 H new ATOM 0 HG13 ILE A 54 -7.454 3.384 4.982 1.00 70.13 H new ATOM 0 HG21 ILE A 54 -5.767 0.083 4.708 1.00 31.44 H new ATOM 0 HG22 ILE A 54 -7.002 -0.616 3.634 1.00 31.44 H new ATOM 0 HG23 ILE A 54 -5.912 0.654 3.029 1.00 31.44 H new ATOM 0 HD11 ILE A 54 -5.326 3.441 6.123 1.00 23.13 H new ATOM 0 HD12 ILE A 54 -6.359 2.150 6.782 1.00 23.13 H new ATOM 0 HD13 ILE A 54 -5.023 1.745 5.678 1.00 23.13 H new ATOM 662 N GLU A 55 -9.241 3.773 4.013 1.00 60.10 N ATOM 663 CA GLU A 55 -10.202 4.684 4.564 1.00 34.42 C ATOM 664 C GLU A 55 -10.958 5.282 3.452 1.00 55.14 C ATOM 665 O GLU A 55 -12.121 5.552 3.572 1.00 64.13 O ATOM 666 CB GLU A 55 -9.531 5.792 5.344 1.00 0.24 C ATOM 667 CG GLU A 55 -8.594 5.293 6.421 1.00 64.12 C ATOM 668 CD GLU A 55 -8.092 6.395 7.314 1.00 14.54 C ATOM 669 OE1 GLU A 55 -7.639 7.437 6.785 1.00 61.42 O ATOM 670 OE2 GLU A 55 -8.145 6.237 8.549 1.00 54.14 O ATOM 0 H GLU A 55 -8.322 4.179 3.840 1.00 60.10 H new ATOM 0 HA GLU A 55 -10.855 4.136 5.243 1.00 34.42 H new ATOM 0 HB2 GLU A 55 -8.973 6.425 4.654 1.00 0.24 H new ATOM 0 HB3 GLU A 55 -10.297 6.418 5.802 1.00 0.24 H new ATOM 0 HG2 GLU A 55 -9.108 4.547 7.027 1.00 64.12 H new ATOM 0 HG3 GLU A 55 -7.744 4.794 5.955 1.00 64.12 H new ATOM 677 N CYS A 56 -10.272 5.456 2.347 1.00 70.21 N ATOM 678 CA CYS A 56 -10.803 6.191 1.205 1.00 55.55 C ATOM 679 C CYS A 56 -12.082 5.566 0.654 1.00 43.14 C ATOM 680 O CYS A 56 -12.995 6.280 0.248 1.00 2.25 O ATOM 681 CB CYS A 56 -9.747 6.293 0.125 1.00 44.53 C ATOM 682 SG CYS A 56 -8.278 7.229 0.642 1.00 65.31 S ATOM 0 H CYS A 56 -9.329 5.095 2.206 1.00 70.21 H new ATOM 0 HA CYS A 56 -11.067 7.191 1.549 1.00 55.55 H new ATOM 0 HB2 CYS A 56 -9.444 5.289 -0.173 1.00 44.53 H new ATOM 0 HB3 CYS A 56 -10.181 6.769 -0.754 1.00 44.53 H new ATOM 0 HG CYS A 56 -7.209 6.645 0.188 1.00 65.31 H new ATOM 687 N GLN A 57 -12.147 4.245 0.639 1.00 23.11 N ATOM 688 CA GLN A 57 -13.373 3.563 0.242 1.00 52.25 C ATOM 689 C GLN A 57 -14.534 3.843 1.211 1.00 54.21 C ATOM 690 O GLN A 57 -15.672 4.058 0.784 1.00 34.54 O ATOM 691 CB GLN A 57 -13.135 2.060 0.029 1.00 12.13 C ATOM 692 CG GLN A 57 -12.430 1.332 1.165 1.00 64.52 C ATOM 693 CD GLN A 57 -13.379 0.598 2.091 1.00 73.12 C ATOM 694 OE1 GLN A 57 -13.838 1.137 3.089 1.00 62.12 O ATOM 695 NE2 GLN A 57 -13.668 -0.641 1.767 1.00 54.31 N ATOM 0 H GLN A 57 -11.376 3.627 0.893 1.00 23.11 H new ATOM 0 HA GLN A 57 -13.676 3.977 -0.720 1.00 52.25 H new ATOM 0 HB2 GLN A 57 -14.098 1.580 -0.142 1.00 12.13 H new ATOM 0 HB3 GLN A 57 -12.548 1.930 -0.880 1.00 12.13 H new ATOM 0 HG2 GLN A 57 -11.721 0.619 0.745 1.00 64.52 H new ATOM 0 HG3 GLN A 57 -11.853 2.052 1.745 1.00 64.52 H new ATOM 0 HE21 GLN A 57 -13.265 -1.056 0.927 1.00 54.31 H new ATOM 0 HE22 GLN A 57 -14.295 -1.189 2.356 1.00 54.31 H new ATOM 816 N GLU A 67 -9.605 4.715 -8.961 1.00 2.32 N ATOM 817 CA GLU A 67 -8.430 4.647 -8.187 1.00 44.13 C ATOM 818 C GLU A 67 -8.500 5.854 -7.291 1.00 32.12 C ATOM 819 O GLU A 67 -8.948 6.907 -7.742 1.00 41.25 O ATOM 820 CB GLU A 67 -7.180 4.739 -9.082 1.00 40.15 C ATOM 821 CG GLU A 67 -7.111 6.006 -9.928 1.00 3.23 C ATOM 822 CD GLU A 67 -5.820 6.131 -10.693 1.00 5.12 C ATOM 823 OE1 GLU A 67 -5.709 5.551 -11.791 1.00 45.40 O ATOM 824 OE2 GLU A 67 -4.902 6.820 -10.200 1.00 1.31 O ATOM 0 HA GLU A 67 -8.359 3.709 -7.636 1.00 44.13 H new ATOM 0 HB2 GLU A 67 -6.291 4.686 -8.453 1.00 40.15 H new ATOM 0 HB3 GLU A 67 -7.155 3.872 -9.742 1.00 40.15 H new ATOM 0 HG2 GLU A 67 -7.945 6.014 -10.629 1.00 3.23 H new ATOM 0 HG3 GLU A 67 -7.230 6.875 -9.281 1.00 3.23 H new ATOM 831 N CYS A 68 -8.143 5.714 -6.035 1.00 72.24 N ATOM 832 CA CYS A 68 -8.029 6.890 -5.182 1.00 45.14 C ATOM 833 C CYS A 68 -7.063 7.846 -5.863 1.00 61.34 C ATOM 834 O CYS A 68 -7.397 8.995 -6.124 1.00 0.40 O ATOM 835 CB CYS A 68 -7.512 6.491 -3.788 1.00 50.14 C ATOM 836 SG CYS A 68 -7.106 7.888 -2.686 1.00 70.34 S ATOM 0 H CYS A 68 -7.930 4.825 -5.583 1.00 72.24 H new ATOM 0 HA CYS A 68 -9.000 7.365 -5.043 1.00 45.14 H new ATOM 0 HB2 CYS A 68 -8.265 5.871 -3.302 1.00 50.14 H new ATOM 0 HB3 CYS A 68 -6.622 5.874 -3.910 1.00 50.14 H new ATOM 0 HG CYS A 68 -7.594 7.663 -1.502 1.00 70.34 H new ATOM 841 N THR A 69 -5.887 7.303 -6.147 1.00 63.32 N ATOM 842 CA THR A 69 -4.857 7.816 -7.048 1.00 43.21 C ATOM 843 C THR A 69 -3.720 6.805 -7.018 1.00 44.44 C ATOM 844 O THR A 69 -3.490 6.166 -5.978 1.00 3.10 O ATOM 845 CB THR A 69 -4.288 9.205 -6.662 1.00 14.44 C ATOM 846 OG1 THR A 69 -4.063 9.298 -5.246 1.00 20.43 O ATOM 847 CG2 THR A 69 -5.129 10.374 -7.168 1.00 73.35 C ATOM 0 H THR A 69 -5.603 6.421 -5.720 1.00 63.32 H new ATOM 0 HA THR A 69 -5.311 7.948 -8.030 1.00 43.21 H new ATOM 0 HB THR A 69 -3.328 9.288 -7.172 1.00 14.44 H new ATOM 0 HG1 THR A 69 -3.702 10.183 -5.029 1.00 20.43 H new ATOM 0 HG21 THR A 69 -4.669 11.313 -6.860 1.00 73.35 H new ATOM 0 HG22 THR A 69 -5.186 10.337 -8.256 1.00 73.35 H new ATOM 0 HG23 THR A 69 -6.133 10.307 -6.750 1.00 73.35 H new ATOM 855 N VAL A 70 -3.025 6.619 -8.109 1.00 44.43 N ATOM 856 CA VAL A 70 -1.923 5.680 -8.132 1.00 22.34 C ATOM 857 C VAL A 70 -0.702 6.276 -8.832 1.00 41.12 C ATOM 858 O VAL A 70 -0.833 7.099 -9.729 1.00 10.03 O ATOM 859 CB VAL A 70 -2.333 4.338 -8.791 1.00 14.03 C ATOM 860 CG1 VAL A 70 -2.498 4.477 -10.298 1.00 62.10 C ATOM 861 CG2 VAL A 70 -1.360 3.225 -8.434 1.00 2.11 C ATOM 0 H VAL A 70 -3.197 7.100 -8.992 1.00 44.43 H new ATOM 0 HA VAL A 70 -1.652 5.474 -7.096 1.00 22.34 H new ATOM 0 HB VAL A 70 -3.307 4.062 -8.387 1.00 14.03 H new ATOM 0 HG11 VAL A 70 -2.786 3.515 -10.723 1.00 62.10 H new ATOM 0 HG12 VAL A 70 -3.271 5.214 -10.513 1.00 62.10 H new ATOM 0 HG13 VAL A 70 -1.555 4.801 -10.739 1.00 62.10 H new ATOM 0 HG21 VAL A 70 -1.676 2.298 -8.912 1.00 2.11 H new ATOM 0 HG22 VAL A 70 -0.361 3.490 -8.781 1.00 2.11 H new ATOM 0 HG23 VAL A 70 -1.344 3.089 -7.353 1.00 2.11 H new ATOM 871 N ALA A 71 0.470 5.892 -8.379 1.00 42.23 N ATOM 872 CA ALA A 71 1.705 6.332 -8.982 1.00 74.24 C ATOM 873 C ALA A 71 2.656 5.170 -9.128 1.00 43.12 C ATOM 874 O ALA A 71 2.726 4.296 -8.254 1.00 4.24 O ATOM 875 CB ALA A 71 2.333 7.431 -8.149 1.00 43.24 C ATOM 0 H ALA A 71 0.593 5.266 -7.583 1.00 42.23 H new ATOM 0 HA ALA A 71 1.490 6.730 -9.974 1.00 74.24 H new ATOM 0 HB1 ALA A 71 3.264 7.754 -8.615 1.00 43.24 H new ATOM 0 HB2 ALA A 71 1.647 8.276 -8.085 1.00 43.24 H new ATOM 0 HB3 ALA A 71 2.540 7.055 -7.147 1.00 43.24 H new ATOM 881 N TRP A 72 3.377 5.150 -10.219 1.00 34.34 N ATOM 882 CA TRP A 72 4.307 4.101 -10.475 1.00 11.12 C ATOM 883 C TRP A 72 5.702 4.604 -10.188 1.00 73.13 C ATOM 884 O TRP A 72 6.030 5.756 -10.473 1.00 30.52 O ATOM 885 CB TRP A 72 4.249 3.670 -11.936 1.00 12.32 C ATOM 886 CG TRP A 72 2.864 3.479 -12.509 1.00 21.25 C ATOM 887 CD1 TRP A 72 2.378 4.042 -13.652 1.00 21.54 C ATOM 888 CD2 TRP A 72 1.797 2.693 -11.968 1.00 43.33 C ATOM 889 NE1 TRP A 72 1.086 3.645 -13.863 1.00 15.34 N ATOM 890 CE2 TRP A 72 0.701 2.818 -12.843 1.00 32.31 C ATOM 891 CE3 TRP A 72 1.665 1.902 -10.844 1.00 14.23 C ATOM 892 CZ2 TRP A 72 -0.510 2.167 -12.611 1.00 32.30 C ATOM 893 CZ3 TRP A 72 0.465 1.259 -10.617 1.00 53.02 C ATOM 894 CH2 TRP A 72 -0.603 1.394 -11.496 1.00 64.54 C ATOM 0 H TRP A 72 3.330 5.862 -10.948 1.00 34.34 H new ATOM 0 HA TRP A 72 4.056 3.252 -9.839 1.00 11.12 H new ATOM 0 HB2 TRP A 72 4.771 4.415 -12.536 1.00 12.32 H new ATOM 0 HB3 TRP A 72 4.798 2.734 -12.042 1.00 12.32 H new ATOM 0 HD1 TRP A 72 2.933 4.706 -14.298 1.00 21.54 H new ATOM 0 HE1 TRP A 72 0.503 3.921 -14.653 1.00 15.34 H new ATOM 0 HE3 TRP A 72 2.488 1.788 -10.153 1.00 14.23 H new ATOM 0 HZ2 TRP A 72 -1.342 2.273 -13.291 1.00 32.30 H new ATOM 0 HZ3 TRP A 72 0.354 0.639 -9.740 1.00 53.02 H new ATOM 0 HH2 TRP A 72 -1.527 0.874 -11.289 1.00 64.54 H new ATOM 905 N GLY A 73 6.504 3.756 -9.638 1.00 31.13 N ATOM 906 CA GLY A 73 7.853 4.089 -9.347 1.00 21.35 C ATOM 907 C GLY A 73 8.768 3.552 -10.400 1.00 45.02 C ATOM 908 O GLY A 73 8.559 2.438 -10.893 1.00 74.01 O ATOM 0 H GLY A 73 6.238 2.807 -9.377 1.00 31.13 H new ATOM 0 HA2 GLY A 73 7.960 5.172 -9.283 1.00 21.35 H new ATOM 0 HA3 GLY A 73 8.131 3.683 -8.375 1.00 21.35 H new ATOM 912 N VAL A 74 9.791 4.317 -10.736 1.00 25.05 N ATOM 913 CA VAL A 74 10.758 3.930 -11.775 1.00 63.34 C ATOM 914 C VAL A 74 11.474 2.651 -11.351 1.00 52.21 C ATOM 915 O VAL A 74 11.920 1.847 -12.177 1.00 21.00 O ATOM 916 CB VAL A 74 11.804 5.049 -11.997 1.00 31.43 C ATOM 917 CG1 VAL A 74 12.783 4.685 -13.107 1.00 24.03 C ATOM 918 CG2 VAL A 74 11.117 6.367 -12.299 1.00 41.11 C ATOM 0 H VAL A 74 9.984 5.221 -10.305 1.00 25.05 H new ATOM 0 HA VAL A 74 10.217 3.766 -12.707 1.00 63.34 H new ATOM 0 HB VAL A 74 12.376 5.158 -11.075 1.00 31.43 H new ATOM 0 HG11 VAL A 74 13.503 5.493 -13.236 1.00 24.03 H new ATOM 0 HG12 VAL A 74 13.310 3.768 -12.842 1.00 24.03 H new ATOM 0 HG13 VAL A 74 12.237 4.533 -14.038 1.00 24.03 H new ATOM 0 HG21 VAL A 74 11.868 7.142 -12.452 1.00 41.11 H new ATOM 0 HG22 VAL A 74 10.513 6.264 -13.200 1.00 41.11 H new ATOM 0 HG23 VAL A 74 10.476 6.643 -11.462 1.00 41.11 H new ATOM 928 N CYS A 75 11.509 2.454 -10.053 1.00 63.22 N ATOM 929 CA CYS A 75 12.137 1.320 -9.417 1.00 21.34 C ATOM 930 C CYS A 75 11.248 0.062 -9.521 1.00 65.15 C ATOM 931 O CYS A 75 11.410 -0.891 -8.751 1.00 14.31 O ATOM 932 CB CYS A 75 12.327 1.694 -7.967 1.00 64.03 C ATOM 933 SG CYS A 75 10.778 2.239 -7.174 1.00 72.11 S ATOM 0 H CYS A 75 11.086 3.102 -9.388 1.00 63.22 H new ATOM 0 HA CYS A 75 13.085 1.086 -9.902 1.00 21.34 H new ATOM 0 HB2 CYS A 75 12.727 0.837 -7.424 1.00 64.03 H new ATOM 0 HB3 CYS A 75 13.067 2.491 -7.895 1.00 64.03 H new ATOM 0 HG CYS A 75 11.048 2.796 -6.031 1.00 72.11 H new ATOM 938 N ASN A 76 10.304 0.089 -10.472 1.00 41.24 N ATOM 939 CA ASN A 76 9.360 -0.985 -10.719 1.00 74.42 C ATOM 940 C ASN A 76 8.471 -1.211 -9.523 1.00 4.04 C ATOM 941 O ASN A 76 8.057 -2.327 -9.216 1.00 13.20 O ATOM 942 CB ASN A 76 10.036 -2.279 -11.163 1.00 21.14 C ATOM 943 CG ASN A 76 10.550 -2.251 -12.595 1.00 32.23 C ATOM 944 OD1 ASN A 76 11.072 -1.124 -13.040 1.00 74.23 O flip ATOM 945 ND2 ASN A 76 10.492 -3.265 -13.298 1.00 2.35 N flip ATOM 0 H ASN A 76 10.181 0.883 -11.101 1.00 41.24 H new ATOM 0 HA ASN A 76 8.735 -0.665 -11.553 1.00 74.42 H new ATOM 0 HB2 ASN A 76 10.870 -2.489 -10.493 1.00 21.14 H new ATOM 0 HB3 ASN A 76 9.328 -3.101 -11.058 1.00 21.14 H new ATOM 0 HD21 ASN A 76 10.082 -4.121 -12.925 1.00 2.35 H new ATOM 0 HD22 ASN A 76 10.854 -3.246 -14.251 1.00 2.35 H new ATOM 952 N HIS A 77 8.157 -0.130 -8.867 1.00 64.40 N ATOM 953 CA HIS A 77 7.265 -0.154 -7.745 1.00 52.22 C ATOM 954 C HIS A 77 5.975 0.522 -8.086 1.00 72.20 C ATOM 955 O HIS A 77 5.900 1.265 -9.053 1.00 51.23 O ATOM 956 CB HIS A 77 7.895 0.468 -6.506 1.00 64.10 C ATOM 957 CG HIS A 77 8.708 -0.496 -5.708 1.00 33.23 C ATOM 958 ND1 HIS A 77 8.573 -1.832 -5.544 1.00 31.30 N flip ATOM 959 CD2 HIS A 77 9.776 -0.128 -4.910 1.00 15.01 C flip ATOM 960 CE1 HIS A 77 9.530 -2.233 -4.673 1.00 51.34 C flip ATOM 961 NE2 HIS A 77 10.239 -1.211 -4.302 1.00 51.11 N flip ATOM 0 H HIS A 77 8.515 0.797 -9.097 1.00 64.40 H new ATOM 0 HA HIS A 77 7.058 -1.198 -7.510 1.00 52.22 H new ATOM 0 HB2 HIS A 77 8.528 1.302 -6.809 1.00 64.10 H new ATOM 0 HB3 HIS A 77 7.108 0.878 -5.874 1.00 64.10 H new ATOM 0 HD1 HIS A 77 7.878 -2.428 -5.994 1.00 31.30 H new ATOM 0 HD2 HIS A 77 10.167 0.873 -4.801 1.00 15.01 H new ATOM 0 HE1 HIS A 77 9.680 -3.249 -4.338 1.00 51.34 H new ATOM 969 N ALA A 78 4.961 0.244 -7.324 1.00 64.45 N ATOM 970 CA ALA A 78 3.681 0.854 -7.523 1.00 43.22 C ATOM 971 C ALA A 78 3.017 1.074 -6.191 1.00 33.12 C ATOM 972 O ALA A 78 2.920 0.152 -5.381 1.00 75.23 O ATOM 973 CB ALA A 78 2.824 -0.024 -8.405 1.00 73.55 C ATOM 0 H ALA A 78 4.998 -0.414 -6.545 1.00 64.45 H new ATOM 0 HA ALA A 78 3.809 1.818 -8.016 1.00 43.22 H new ATOM 0 HB1 ALA A 78 1.852 0.446 -8.552 1.00 73.55 H new ATOM 0 HB2 ALA A 78 3.312 -0.157 -9.370 1.00 73.55 H new ATOM 0 HB3 ALA A 78 2.689 -0.996 -7.930 1.00 73.55 H new ATOM 979 N PHE A 79 2.596 2.289 -5.952 1.00 71.43 N ATOM 980 CA PHE A 79 1.914 2.644 -4.725 1.00 11.44 C ATOM 981 C PHE A 79 0.797 3.590 -5.058 1.00 24.45 C ATOM 982 O PHE A 79 0.720 4.094 -6.176 1.00 52.40 O ATOM 983 CB PHE A 79 2.871 3.311 -3.723 1.00 72.32 C ATOM 984 CG PHE A 79 4.039 2.448 -3.296 1.00 61.01 C ATOM 985 CD1 PHE A 79 3.904 1.483 -2.300 1.00 61.25 C ATOM 986 CD2 PHE A 79 5.272 2.597 -3.903 1.00 74.31 C ATOM 987 CE1 PHE A 79 4.987 0.696 -1.928 1.00 75.24 C ATOM 988 CE2 PHE A 79 6.346 1.817 -3.535 1.00 60.30 C ATOM 989 CZ PHE A 79 6.203 0.867 -2.550 1.00 60.54 C ATOM 0 H PHE A 79 2.715 3.066 -6.602 1.00 71.43 H new ATOM 0 HA PHE A 79 1.527 1.736 -4.262 1.00 11.44 H new ATOM 0 HB2 PHE A 79 3.257 4.229 -4.166 1.00 72.32 H new ATOM 0 HB3 PHE A 79 2.305 3.598 -2.837 1.00 72.32 H new ATOM 0 HD1 PHE A 79 2.950 1.346 -1.813 1.00 61.25 H new ATOM 0 HD2 PHE A 79 5.395 3.338 -4.679 1.00 74.31 H new ATOM 0 HE1 PHE A 79 4.875 -0.048 -1.153 1.00 75.24 H new ATOM 0 HE2 PHE A 79 7.301 1.951 -4.020 1.00 60.30 H new ATOM 0 HZ PHE A 79 7.046 0.255 -2.265 1.00 60.54 H new ATOM 999 N HIS A 80 -0.077 3.840 -4.120 1.00 61.22 N ATOM 1000 CA HIS A 80 -1.085 4.824 -4.340 1.00 72.43 C ATOM 1001 C HIS A 80 -0.432 6.164 -4.306 1.00 55.41 C ATOM 1002 O HIS A 80 0.406 6.403 -3.453 1.00 71.34 O ATOM 1003 CB HIS A 80 -2.150 4.782 -3.258 1.00 32.45 C ATOM 1004 CG HIS A 80 -3.208 3.742 -3.428 1.00 75.22 C ATOM 1005 ND1 HIS A 80 -3.737 3.042 -2.369 1.00 32.32 N ATOM 1006 CD2 HIS A 80 -3.893 3.336 -4.523 1.00 65.44 C ATOM 1007 CE1 HIS A 80 -4.711 2.257 -2.809 1.00 2.11 C ATOM 1008 NE2 HIS A 80 -4.825 2.419 -4.105 1.00 64.41 N ATOM 0 H HIS A 80 -0.107 3.379 -3.210 1.00 61.22 H new ATOM 0 HA HIS A 80 -1.564 4.629 -5.300 1.00 72.43 H new ATOM 0 HB2 HIS A 80 -1.660 4.621 -2.298 1.00 32.45 H new ATOM 0 HB3 HIS A 80 -2.631 5.759 -3.210 1.00 32.45 H new ATOM 0 HD1 HIS A 80 -3.429 3.115 -1.399 1.00 32.32 H new ATOM 0 HD2 HIS A 80 -3.735 3.671 -5.537 1.00 65.44 H new ATOM 0 HE1 HIS A 80 -5.310 1.595 -2.201 1.00 2.11 H new ATOM 1016 N PHE A 81 -0.813 7.031 -5.214 1.00 1.11 N ATOM 1017 CA PHE A 81 -0.273 8.369 -5.250 1.00 72.31 C ATOM 1018 C PHE A 81 -0.569 9.055 -3.933 1.00 53.41 C ATOM 1019 O PHE A 81 0.276 9.727 -3.382 1.00 11.12 O ATOM 1020 CB PHE A 81 -0.844 9.149 -6.424 1.00 4.44 C ATOM 1021 CG PHE A 81 -0.349 10.566 -6.553 1.00 30.12 C ATOM 1022 CD1 PHE A 81 0.929 10.831 -7.017 1.00 41.20 C ATOM 1023 CD2 PHE A 81 -1.171 11.631 -6.218 1.00 1.45 C ATOM 1024 CE1 PHE A 81 1.378 12.129 -7.145 1.00 75.40 C ATOM 1025 CE2 PHE A 81 -0.725 12.933 -6.344 1.00 25.35 C ATOM 1026 CZ PHE A 81 0.550 13.182 -6.807 1.00 14.02 C ATOM 0 H PHE A 81 -1.499 6.832 -5.942 1.00 1.11 H new ATOM 0 HA PHE A 81 0.807 8.325 -5.390 1.00 72.31 H new ATOM 0 HB2 PHE A 81 -0.609 8.614 -7.344 1.00 4.44 H new ATOM 0 HB3 PHE A 81 -1.930 9.167 -6.334 1.00 4.44 H new ATOM 0 HD1 PHE A 81 1.581 10.012 -7.282 1.00 41.20 H new ATOM 0 HD2 PHE A 81 -2.170 11.441 -5.855 1.00 1.45 H new ATOM 0 HE1 PHE A 81 2.376 12.322 -7.509 1.00 75.40 H new ATOM 0 HE2 PHE A 81 -1.374 13.755 -6.080 1.00 25.35 H new ATOM 0 HZ PHE A 81 0.901 14.199 -6.905 1.00 14.02 H new ATOM 1036 N HIS A 82 -1.778 8.856 -3.435 1.00 31.32 N ATOM 1037 CA HIS A 82 -2.182 9.401 -2.152 1.00 22.30 C ATOM 1038 C HIS A 82 -1.261 8.913 -1.036 1.00 51.24 C ATOM 1039 O HIS A 82 -0.736 9.716 -0.259 1.00 61.45 O ATOM 1040 CB HIS A 82 -3.636 8.979 -1.860 1.00 60.34 C ATOM 1041 CG HIS A 82 -4.143 9.337 -0.487 1.00 12.31 C ATOM 1042 ND1 HIS A 82 -5.144 8.621 0.157 1.00 21.31 N ATOM 1043 CD2 HIS A 82 -3.768 10.313 0.378 1.00 30.00 C ATOM 1044 CE1 HIS A 82 -5.351 9.157 1.357 1.00 2.43 C ATOM 1045 NE2 HIS A 82 -4.534 10.172 1.504 1.00 22.11 N ATOM 0 H HIS A 82 -2.503 8.315 -3.907 1.00 31.32 H new ATOM 0 HA HIS A 82 -2.113 10.488 -2.193 1.00 22.30 H new ATOM 0 HB2 HIS A 82 -4.288 9.440 -2.602 1.00 60.34 H new ATOM 0 HB3 HIS A 82 -3.718 7.900 -1.990 1.00 60.34 H new ATOM 0 HD1 HIS A 82 -5.639 7.816 -0.227 1.00 21.31 H new ATOM 0 HD2 HIS A 82 -3.007 11.061 0.210 1.00 30.00 H new ATOM 0 HE1 HIS A 82 -6.070 8.814 2.086 1.00 2.43 H new ATOM 1053 N CYS A 83 -1.063 7.616 -0.971 1.00 54.45 N ATOM 1054 CA CYS A 83 -0.270 7.024 0.076 1.00 22.11 C ATOM 1055 C CYS A 83 1.198 7.398 -0.073 1.00 0.32 C ATOM 1056 O CYS A 83 1.860 7.766 0.904 1.00 42.00 O ATOM 1057 CB CYS A 83 -0.440 5.519 0.051 1.00 62.41 C ATOM 1058 SG CYS A 83 -2.171 4.981 0.170 1.00 71.22 S ATOM 0 H CYS A 83 -1.446 6.947 -1.639 1.00 54.45 H new ATOM 0 HA CYS A 83 -0.614 7.409 1.036 1.00 22.11 H new ATOM 0 HB2 CYS A 83 -0.009 5.128 -0.871 1.00 62.41 H new ATOM 0 HB3 CYS A 83 0.124 5.084 0.876 1.00 62.41 H new ATOM 0 HG CYS A 83 -2.213 3.728 0.513 1.00 71.22 H new ATOM 1063 N ILE A 84 1.700 7.319 -1.298 1.00 0.21 N ATOM 1064 CA ILE A 84 3.092 7.635 -1.560 1.00 73.30 C ATOM 1065 C ILE A 84 3.374 9.126 -1.310 1.00 41.04 C ATOM 1066 O ILE A 84 4.436 9.477 -0.838 1.00 22.45 O ATOM 1067 CB ILE A 84 3.565 7.186 -2.981 1.00 2.43 C ATOM 1068 CG1 ILE A 84 5.086 7.224 -3.091 1.00 1.11 C ATOM 1069 CG2 ILE A 84 2.959 8.046 -4.066 1.00 3.00 C ATOM 1070 CD1 ILE A 84 5.797 6.201 -2.228 1.00 23.22 C ATOM 0 H ILE A 84 1.165 7.040 -2.120 1.00 0.21 H new ATOM 0 HA ILE A 84 3.684 7.054 -0.853 1.00 73.30 H new ATOM 0 HB ILE A 84 3.223 6.160 -3.119 1.00 2.43 H new ATOM 0 HG12 ILE A 84 5.368 7.064 -4.132 1.00 1.11 H new ATOM 0 HG13 ILE A 84 5.434 8.220 -2.816 1.00 1.11 H new ATOM 0 HG21 ILE A 84 3.310 7.705 -5.040 1.00 3.00 H new ATOM 0 HG22 ILE A 84 1.872 7.971 -4.025 1.00 3.00 H new ATOM 0 HG23 ILE A 84 3.257 9.084 -3.916 1.00 3.00 H new ATOM 0 HD11 ILE A 84 6.874 6.295 -2.365 1.00 23.22 H new ATOM 0 HD12 ILE A 84 5.548 6.372 -1.181 1.00 23.22 H new ATOM 0 HD13 ILE A 84 5.481 5.199 -2.517 1.00 23.22 H new ATOM 1082 N SER A 85 2.405 9.995 -1.615 1.00 54.31 N ATOM 1083 CA SER A 85 2.554 11.431 -1.341 1.00 21.43 C ATOM 1084 C SER A 85 2.745 11.683 0.153 1.00 64.33 C ATOM 1085 O SER A 85 3.614 12.454 0.552 1.00 75.03 O ATOM 1086 CB SER A 85 1.346 12.224 -1.841 1.00 54.22 C ATOM 1087 OG SER A 85 1.222 12.155 -3.250 1.00 61.43 O ATOM 0 H SER A 85 1.518 9.735 -2.047 1.00 54.31 H new ATOM 0 HA SER A 85 3.440 11.770 -1.878 1.00 21.43 H new ATOM 0 HB2 SER A 85 0.439 11.837 -1.376 1.00 54.22 H new ATOM 0 HB3 SER A 85 1.442 13.266 -1.535 1.00 54.22 H new ATOM 0 HG SER A 85 1.230 11.217 -3.534 1.00 61.43 H new ATOM 1093 N ARG A 86 1.948 11.005 0.975 1.00 31.45 N ATOM 1094 CA ARG A 86 2.081 11.115 2.424 1.00 75.14 C ATOM 1095 C ARG A 86 3.458 10.606 2.834 1.00 10.43 C ATOM 1096 O ARG A 86 4.158 11.204 3.679 1.00 20.11 O ATOM 1097 CB ARG A 86 1.022 10.237 3.098 1.00 43.33 C ATOM 1098 CG ARG A 86 -0.420 10.707 2.950 1.00 40.04 C ATOM 1099 CD ARG A 86 -0.773 11.794 3.957 1.00 53.14 C ATOM 1100 NE ARG A 86 -0.114 13.071 3.690 1.00 1.04 N ATOM 1101 CZ ARG A 86 0.368 13.887 4.636 1.00 54.40 C ATOM 1102 NH1 ARG A 86 0.436 13.483 5.902 1.00 42.43 N ATOM 1103 NH2 ARG A 86 0.799 15.097 4.310 1.00 64.41 N ATOM 0 H ARG A 86 1.207 10.377 0.664 1.00 31.45 H new ATOM 0 HA ARG A 86 1.953 12.155 2.725 1.00 75.14 H new ATOM 0 HB2 ARG A 86 1.100 9.229 2.690 1.00 43.33 H new ATOM 0 HB3 ARG A 86 1.255 10.170 4.161 1.00 43.33 H new ATOM 0 HG2 ARG A 86 -0.576 11.085 1.940 1.00 40.04 H new ATOM 0 HG3 ARG A 86 -1.093 9.859 3.081 1.00 40.04 H new ATOM 0 HD2 ARG A 86 -1.853 11.944 3.955 1.00 53.14 H new ATOM 0 HD3 ARG A 86 -0.500 11.455 4.956 1.00 53.14 H new ATOM 0 HE ARG A 86 -0.014 13.360 2.717 1.00 1.04 H new ATOM 0 HH11 ARG A 86 0.120 12.547 6.156 1.00 42.43 H new ATOM 0 HH12 ARG A 86 0.804 14.109 6.618 1.00 42.43 H new ATOM 0 HH21 ARG A 86 0.764 15.407 3.339 1.00 64.41 H new ATOM 0 HH22 ARG A 86 1.166 15.719 5.030 1.00 64.41 H new ATOM 1117 N TRP A 87 3.842 9.513 2.210 1.00 2.02 N ATOM 1118 CA TRP A 87 5.084 8.848 2.473 1.00 45.01 C ATOM 1119 C TRP A 87 6.255 9.752 2.133 1.00 20.34 C ATOM 1120 O TRP A 87 7.142 9.935 2.921 1.00 43.54 O ATOM 1121 CB TRP A 87 5.137 7.579 1.631 1.00 12.12 C ATOM 1122 CG TRP A 87 6.403 6.837 1.746 1.00 13.05 C ATOM 1123 CD1 TRP A 87 7.404 6.768 0.820 1.00 45.30 C ATOM 1124 CD2 TRP A 87 6.813 6.054 2.854 1.00 31.41 C ATOM 1125 NE1 TRP A 87 8.406 5.981 1.301 1.00 14.22 N ATOM 1126 CE2 TRP A 87 8.073 5.529 2.549 1.00 52.22 C ATOM 1127 CE3 TRP A 87 6.229 5.749 4.078 1.00 14.34 C ATOM 1128 CZ2 TRP A 87 8.768 4.706 3.426 1.00 11.02 C ATOM 1129 CZ3 TRP A 87 6.917 4.933 4.954 1.00 62.33 C ATOM 1130 CH2 TRP A 87 8.175 4.420 4.624 1.00 40.13 C ATOM 0 H TRP A 87 3.281 9.058 1.490 1.00 2.02 H new ATOM 0 HA TRP A 87 5.151 8.598 3.532 1.00 45.01 H new ATOM 0 HB2 TRP A 87 4.316 6.925 1.926 1.00 12.12 H new ATOM 0 HB3 TRP A 87 4.975 7.842 0.586 1.00 12.12 H new ATOM 0 HD1 TRP A 87 7.402 7.260 -0.142 1.00 45.30 H new ATOM 0 HE1 TRP A 87 9.271 5.762 0.807 1.00 14.22 H new ATOM 0 HE3 TRP A 87 5.257 6.142 4.338 1.00 14.34 H new ATOM 0 HZ2 TRP A 87 9.739 4.308 3.171 1.00 11.02 H new ATOM 0 HZ3 TRP A 87 6.476 4.687 5.909 1.00 62.33 H new ATOM 0 HH2 TRP A 87 8.689 3.785 5.330 1.00 40.13 H new ATOM 1141 N LEU A 88 6.206 10.323 0.960 1.00 2.31 N ATOM 1142 CA LEU A 88 7.263 11.159 0.429 1.00 34.20 C ATOM 1143 C LEU A 88 7.444 12.457 1.183 1.00 2.55 C ATOM 1144 O LEU A 88 8.539 13.017 1.235 1.00 1.05 O ATOM 1145 CB LEU A 88 7.066 11.370 -1.049 1.00 35.35 C ATOM 1146 CG LEU A 88 7.226 10.099 -1.866 1.00 2.35 C ATOM 1147 CD1 LEU A 88 6.768 10.321 -3.273 1.00 31.41 C ATOM 1148 CD2 LEU A 88 8.674 9.613 -1.836 1.00 34.10 C ATOM 0 H LEU A 88 5.413 10.221 0.327 1.00 2.31 H new ATOM 0 HA LEU A 88 8.202 10.625 0.576 1.00 34.20 H new ATOM 0 HB2 LEU A 88 6.071 11.781 -1.221 1.00 35.35 H new ATOM 0 HB3 LEU A 88 7.782 12.112 -1.401 1.00 35.35 H new ATOM 0 HG LEU A 88 6.602 9.324 -1.421 1.00 2.35 H new ATOM 0 HD11 LEU A 88 6.889 9.401 -3.845 1.00 31.41 H new ATOM 0 HD12 LEU A 88 5.717 10.612 -3.272 1.00 31.41 H new ATOM 0 HD13 LEU A 88 7.363 11.112 -3.729 1.00 31.41 H new ATOM 0 HD21 LEU A 88 8.764 8.702 -2.428 1.00 34.10 H new ATOM 0 HD22 LEU A 88 9.325 10.382 -2.252 1.00 34.10 H new ATOM 0 HD23 LEU A 88 8.968 9.408 -0.807 1.00 34.10 H new ATOM 1160 N LYS A 89 6.381 12.958 1.737 1.00 62.52 N ATOM 1161 CA LYS A 89 6.468 14.133 2.561 1.00 1.34 C ATOM 1162 C LYS A 89 7.302 13.863 3.812 1.00 64.34 C ATOM 1163 O LYS A 89 8.017 14.740 4.295 1.00 31.10 O ATOM 1164 CB LYS A 89 5.089 14.711 2.858 1.00 75.03 C ATOM 1165 CG LYS A 89 4.428 15.243 1.598 1.00 11.42 C ATOM 1166 CD LYS A 89 3.054 15.818 1.845 1.00 4.42 C ATOM 1167 CE LYS A 89 2.409 16.243 0.533 1.00 65.13 C ATOM 1168 NZ LYS A 89 3.117 17.381 -0.109 1.00 63.41 N ATOM 0 H LYS A 89 5.442 12.574 1.635 1.00 62.52 H new ATOM 0 HA LYS A 89 6.996 14.908 2.006 1.00 1.34 H new ATOM 0 HB2 LYS A 89 4.459 13.942 3.304 1.00 75.03 H new ATOM 0 HB3 LYS A 89 5.179 15.514 3.590 1.00 75.03 H new ATOM 0 HG2 LYS A 89 5.063 16.012 1.159 1.00 11.42 H new ATOM 0 HG3 LYS A 89 4.352 14.438 0.867 1.00 11.42 H new ATOM 0 HD2 LYS A 89 2.427 15.077 2.342 1.00 4.42 H new ATOM 0 HD3 LYS A 89 3.127 16.675 2.515 1.00 4.42 H new ATOM 0 HE2 LYS A 89 2.395 15.395 -0.152 1.00 65.13 H new ATOM 0 HE3 LYS A 89 1.371 16.522 0.716 1.00 65.13 H new ATOM 0 HZ1 LYS A 89 2.556 17.730 -0.913 1.00 63.41 H new ATOM 0 HZ2 LYS A 89 3.243 18.147 0.583 1.00 63.41 H new ATOM 0 HZ3 LYS A 89 4.048 17.064 -0.448 1.00 63.41 H new ATOM 1182 N THR A 90 7.203 12.646 4.339 1.00 22.15 N ATOM 1183 CA THR A 90 7.996 12.277 5.506 1.00 50.13 C ATOM 1184 C THR A 90 9.264 11.419 5.151 1.00 51.40 C ATOM 1185 O THR A 90 10.169 11.257 5.981 1.00 63.14 O ATOM 1186 CB THR A 90 7.111 11.563 6.570 1.00 74.30 C ATOM 1187 OG1 THR A 90 7.868 11.230 7.745 1.00 55.13 O ATOM 1188 CG2 THR A 90 6.455 10.309 6.007 1.00 43.42 C ATOM 0 H THR A 90 6.592 11.910 3.984 1.00 22.15 H new ATOM 0 HA THR A 90 8.374 13.207 5.930 1.00 50.13 H new ATOM 0 HB THR A 90 6.327 12.267 6.848 1.00 74.30 H new ATOM 0 HG1 THR A 90 8.819 11.175 7.517 1.00 55.13 H new ATOM 0 HG21 THR A 90 5.846 9.839 6.779 1.00 43.42 H new ATOM 0 HG22 THR A 90 5.823 10.578 5.160 1.00 43.42 H new ATOM 0 HG23 THR A 90 7.225 9.612 5.678 1.00 43.42 H new ATOM 1196 N ARG A 91 9.335 10.907 3.919 1.00 21.43 N ATOM 1197 CA ARG A 91 10.386 9.971 3.487 1.00 21.21 C ATOM 1198 C ARG A 91 10.740 10.222 2.041 1.00 1.34 C ATOM 1199 O ARG A 91 9.926 10.679 1.287 1.00 45.31 O ATOM 1200 CB ARG A 91 9.935 8.507 3.630 1.00 21.34 C ATOM 1201 CG ARG A 91 9.678 8.049 5.056 1.00 65.04 C ATOM 1202 CD ARG A 91 10.972 8.006 5.849 1.00 61.20 C ATOM 1203 NE ARG A 91 10.759 7.679 7.256 1.00 50.23 N ATOM 1204 CZ ARG A 91 11.721 7.257 8.082 1.00 41.12 C ATOM 1205 NH1 ARG A 91 12.964 7.104 7.638 1.00 13.11 N ATOM 1206 NH2 ARG A 91 11.443 6.981 9.347 1.00 52.04 N ATOM 0 H ARG A 91 8.662 11.130 3.186 1.00 21.43 H new ATOM 0 HA ARG A 91 11.252 10.139 4.127 1.00 21.21 H new ATOM 0 HB2 ARG A 91 9.023 8.365 3.049 1.00 21.34 H new ATOM 0 HB3 ARG A 91 10.697 7.864 3.190 1.00 21.34 H new ATOM 0 HG2 ARG A 91 8.973 8.725 5.539 1.00 65.04 H new ATOM 0 HG3 ARG A 91 9.218 7.061 5.048 1.00 65.04 H new ATOM 0 HD2 ARG A 91 11.641 7.268 5.406 1.00 61.20 H new ATOM 0 HD3 ARG A 91 11.471 8.973 5.776 1.00 61.20 H new ATOM 0 HE ARG A 91 9.816 7.779 7.632 1.00 50.23 H new ATOM 0 HH11 ARG A 91 13.186 7.309 6.664 1.00 13.11 H new ATOM 0 HH12 ARG A 91 13.696 6.782 8.271 1.00 13.11 H new ATOM 0 HH21 ARG A 91 10.491 7.090 9.695 1.00 52.04 H new ATOM 0 HH22 ARG A 91 12.181 6.659 9.973 1.00 52.04 H new ATOM 1220 N GLN A 92 11.944 9.914 1.663 1.00 44.42 N ATOM 1221 CA GLN A 92 12.384 10.145 0.303 1.00 55.54 C ATOM 1222 C GLN A 92 12.754 8.869 -0.413 1.00 43.51 C ATOM 1223 O GLN A 92 13.227 8.887 -1.554 1.00 32.21 O ATOM 1224 CB GLN A 92 13.533 11.113 0.314 1.00 43.42 C ATOM 1225 CG GLN A 92 13.100 12.531 0.621 1.00 61.33 C ATOM 1226 CD GLN A 92 12.325 13.168 -0.509 1.00 13.41 C ATOM 1227 OE1 GLN A 92 11.105 13.099 -0.558 1.00 44.53 O ATOM 1228 NE2 GLN A 92 13.030 13.770 -1.436 1.00 73.15 N ATOM 0 H GLN A 92 12.648 9.500 2.274 1.00 44.42 H new ATOM 0 HA GLN A 92 11.550 10.571 -0.255 1.00 55.54 H new ATOM 0 HB2 GLN A 92 14.265 10.793 1.055 1.00 43.42 H new ATOM 0 HB3 GLN A 92 14.030 11.091 -0.656 1.00 43.42 H new ATOM 0 HG2 GLN A 92 12.485 12.531 1.521 1.00 61.33 H new ATOM 0 HG3 GLN A 92 13.981 13.136 0.837 1.00 61.33 H new ATOM 0 HE21 GLN A 92 14.047 13.807 -1.360 1.00 73.15 H new ATOM 0 HE22 GLN A 92 12.562 14.201 -2.233 1.00 73.15 H new ATOM 1237 N VAL A 93 12.517 7.771 0.238 1.00 53.44 N ATOM 1238 CA VAL A 93 12.933 6.482 -0.268 1.00 23.32 C ATOM 1239 C VAL A 93 11.769 5.525 -0.337 1.00 3.11 C ATOM 1240 O VAL A 93 10.788 5.705 0.357 1.00 62.13 O ATOM 1241 CB VAL A 93 14.041 5.873 0.628 1.00 10.22 C ATOM 1242 CG1 VAL A 93 15.332 6.649 0.470 1.00 35.13 C ATOM 1243 CG2 VAL A 93 13.600 5.918 2.084 1.00 11.44 C ATOM 0 H VAL A 93 12.031 7.734 1.134 1.00 53.44 H new ATOM 0 HA VAL A 93 13.325 6.637 -1.273 1.00 23.32 H new ATOM 0 HB VAL A 93 14.209 4.840 0.325 1.00 10.22 H new ATOM 0 HG11 VAL A 93 16.101 6.209 1.105 1.00 35.13 H new ATOM 0 HG12 VAL A 93 15.655 6.610 -0.570 1.00 35.13 H new ATOM 0 HG13 VAL A 93 15.171 7.687 0.761 1.00 35.13 H new ATOM 0 HG21 VAL A 93 14.380 5.490 2.714 1.00 11.44 H new ATOM 0 HG22 VAL A 93 13.423 6.952 2.379 1.00 11.44 H new ATOM 0 HG23 VAL A 93 12.681 5.344 2.204 1.00 11.44 H new ATOM 1253 N CYS A 94 11.880 4.522 -1.193 1.00 70.41 N ATOM 1254 CA CYS A 94 10.897 3.471 -1.288 1.00 31.45 C ATOM 1255 C CYS A 94 10.742 2.785 0.061 1.00 41.25 C ATOM 1256 O CYS A 94 11.733 2.491 0.715 1.00 50.20 O ATOM 1257 CB CYS A 94 11.368 2.415 -2.271 1.00 54.44 C ATOM 1258 SG CYS A 94 11.650 2.959 -3.982 1.00 71.52 S ATOM 0 H CYS A 94 12.661 4.419 -1.842 1.00 70.41 H new ATOM 0 HA CYS A 94 9.955 3.914 -1.611 1.00 31.45 H new ATOM 0 HB2 CYS A 94 12.297 1.988 -1.892 1.00 54.44 H new ATOM 0 HB3 CYS A 94 10.631 1.612 -2.287 1.00 54.44 H new ATOM 0 HG CYS A 94 12.103 1.964 -4.685 1.00 71.52 H new ATOM 1263 N PRO A 95 9.510 2.517 0.484 1.00 34.00 N ATOM 1264 CA PRO A 95 9.254 1.780 1.728 1.00 50.51 C ATOM 1265 C PRO A 95 9.919 0.410 1.669 1.00 1.03 C ATOM 1266 O PRO A 95 10.483 -0.085 2.645 1.00 22.23 O ATOM 1267 CB PRO A 95 7.734 1.592 1.711 1.00 30.25 C ATOM 1268 CG PRO A 95 7.226 2.680 0.835 1.00 70.43 C ATOM 1269 CD PRO A 95 8.269 2.885 -0.214 1.00 44.42 C ATOM 0 HA PRO A 95 9.631 2.293 2.613 1.00 50.51 H new ATOM 0 HB2 PRO A 95 7.461 0.611 1.322 1.00 30.25 H new ATOM 0 HB3 PRO A 95 7.315 1.664 2.715 1.00 30.25 H new ATOM 0 HG2 PRO A 95 6.271 2.406 0.387 1.00 70.43 H new ATOM 0 HG3 PRO A 95 7.061 3.594 1.405 1.00 70.43 H new ATOM 0 HD2 PRO A 95 8.094 2.256 -1.087 1.00 44.42 H new ATOM 0 HD3 PRO A 95 8.293 3.917 -0.565 1.00 44.42 H new ATOM 1277 N LEU A 96 9.847 -0.174 0.486 1.00 12.12 N ATOM 1278 CA LEU A 96 10.291 -1.525 0.242 1.00 74.25 C ATOM 1279 C LEU A 96 11.778 -1.535 -0.102 1.00 70.10 C ATOM 1280 O LEU A 96 12.571 -2.236 0.516 1.00 55.44 O ATOM 1281 CB LEU A 96 9.493 -2.110 -0.941 1.00 3.23 C ATOM 1282 CG LEU A 96 7.961 -2.032 -0.858 1.00 55.23 C ATOM 1283 CD1 LEU A 96 7.334 -2.622 -2.108 1.00 33.53 C ATOM 1284 CD2 LEU A 96 7.431 -2.733 0.385 1.00 13.45 C ATOM 0 H LEU A 96 9.472 0.289 -0.342 1.00 12.12 H new ATOM 0 HA LEU A 96 10.129 -2.124 1.138 1.00 74.25 H new ATOM 0 HB2 LEU A 96 9.809 -1.597 -1.849 1.00 3.23 H new ATOM 0 HB3 LEU A 96 9.773 -3.157 -1.053 1.00 3.23 H new ATOM 0 HG LEU A 96 7.685 -0.980 -0.787 1.00 55.23 H new ATOM 0 HD11 LEU A 96 6.248 -2.560 -2.035 1.00 33.53 H new ATOM 0 HD12 LEU A 96 7.671 -2.065 -2.982 1.00 33.53 H new ATOM 0 HD13 LEU A 96 7.632 -3.666 -2.206 1.00 33.53 H new ATOM 0 HD21 LEU A 96 6.344 -2.657 0.410 1.00 13.45 H new ATOM 0 HD22 LEU A 96 7.721 -3.783 0.362 1.00 13.45 H new ATOM 0 HD23 LEU A 96 7.848 -2.261 1.275 1.00 13.45 H new ATOM 1296 N ASP A 97 12.137 -0.727 -1.099 1.00 62.04 N ATOM 1297 CA ASP A 97 13.516 -0.698 -1.638 1.00 74.45 C ATOM 1298 C ASP A 97 14.467 -0.024 -0.679 1.00 33.25 C ATOM 1299 O ASP A 97 15.630 -0.417 -0.557 1.00 42.30 O ATOM 1300 CB ASP A 97 13.590 0.042 -2.979 1.00 45.14 C ATOM 1301 CG ASP A 97 13.250 -0.774 -4.190 1.00 72.25 C ATOM 1302 OD1 ASP A 97 13.349 -2.008 -4.151 1.00 70.22 O ATOM 1303 OD2 ASP A 97 12.815 -0.158 -5.200 1.00 21.14 O ATOM 0 H ASP A 97 11.497 -0.078 -1.558 1.00 62.04 H new ATOM 0 HA ASP A 97 13.805 -1.739 -1.781 1.00 74.45 H new ATOM 0 HB2 ASP A 97 12.916 0.898 -2.939 1.00 45.14 H new ATOM 0 HB3 ASP A 97 14.599 0.436 -3.101 1.00 45.14 H new ATOM 1308 N ASN A 98 13.953 1.003 -0.007 1.00 35.04 N ATOM 1309 CA ASN A 98 14.768 1.952 0.773 1.00 30.41 C ATOM 1310 C ASN A 98 15.809 2.606 -0.142 1.00 11.25 C ATOM 1311 O ASN A 98 16.991 2.732 0.185 1.00 72.21 O ATOM 1312 CB ASN A 98 15.417 1.294 1.991 1.00 11.31 C ATOM 1313 CG ASN A 98 15.868 2.306 3.035 1.00 50.22 C ATOM 1314 OD1 ASN A 98 16.246 3.442 2.724 1.00 4.53 O ATOM 1315 ND2 ASN A 98 15.812 1.909 4.277 1.00 24.22 N ATOM 0 H ASN A 98 12.954 1.208 0.017 1.00 35.04 H new ATOM 0 HA ASN A 98 14.109 2.726 1.167 1.00 30.41 H new ATOM 0 HB2 ASN A 98 14.709 0.601 2.445 1.00 11.31 H new ATOM 0 HB3 ASN A 98 16.275 0.706 1.667 1.00 11.31 H new ATOM 0 HD21 ASN A 98 16.085 2.543 5.028 1.00 24.22 H new ATOM 0 HD22 ASN A 98 15.495 0.965 4.497 1.00 24.22 H new ATOM 1322 N ARG A 99 15.339 2.992 -1.309 1.00 42.13 N ATOM 1323 CA ARG A 99 16.132 3.680 -2.308 1.00 44.02 C ATOM 1324 C ARG A 99 15.336 4.898 -2.680 1.00 52.14 C ATOM 1325 O ARG A 99 14.121 4.845 -2.567 1.00 11.41 O ATOM 1326 CB ARG A 99 16.279 2.786 -3.530 1.00 74.13 C ATOM 1327 CG ARG A 99 16.959 1.474 -3.222 1.00 21.34 C ATOM 1328 CD ARG A 99 17.020 0.573 -4.433 1.00 61.45 C ATOM 1329 NE ARG A 99 17.581 -0.733 -4.101 1.00 34.35 N ATOM 1330 CZ ARG A 99 17.575 -1.791 -4.916 1.00 2.50 C ATOM 1331 NH1 ARG A 99 17.115 -1.681 -6.161 1.00 44.24 N ATOM 1332 NH2 ARG A 99 18.049 -2.947 -4.487 1.00 34.52 N ATOM 0 H ARG A 99 14.373 2.833 -1.597 1.00 42.13 H new ATOM 0 HA ARG A 99 17.126 3.935 -1.941 1.00 44.02 H new ATOM 0 HB2 ARG A 99 15.293 2.588 -3.949 1.00 74.13 H new ATOM 0 HB3 ARG A 99 16.850 3.314 -4.294 1.00 74.13 H new ATOM 0 HG2 ARG A 99 17.969 1.665 -2.860 1.00 21.34 H new ATOM 0 HG3 ARG A 99 16.424 0.967 -2.419 1.00 21.34 H new ATOM 0 HD2 ARG A 99 16.018 0.446 -4.844 1.00 61.45 H new ATOM 0 HD3 ARG A 99 17.625 1.044 -5.208 1.00 61.45 H new ATOM 0 HE ARG A 99 18.008 -0.846 -3.181 1.00 34.35 H new ATOM 0 HH11 ARG A 99 16.764 -0.784 -6.498 1.00 44.24 H new ATOM 0 HH12 ARG A 99 17.114 -2.493 -6.778 1.00 44.24 H new ATOM 0 HH21 ARG A 99 18.416 -3.027 -3.539 1.00 34.52 H new ATOM 0 HH22 ARG A 99 18.048 -3.759 -5.104 1.00 34.52 H new ATOM 1346 N GLU A 100 15.977 5.985 -3.103 1.00 51.15 N ATOM 1347 CA GLU A 100 15.231 7.215 -3.364 1.00 32.21 C ATOM 1348 C GLU A 100 14.112 6.961 -4.377 1.00 24.33 C ATOM 1349 O GLU A 100 14.344 6.416 -5.465 1.00 52.10 O ATOM 1350 CB GLU A 100 16.148 8.348 -3.837 1.00 23.43 C ATOM 1351 CG GLU A 100 15.422 9.679 -4.013 1.00 70.34 C ATOM 1352 CD GLU A 100 16.326 10.795 -4.484 1.00 0.12 C ATOM 1353 OE1 GLU A 100 16.616 10.855 -5.695 1.00 73.04 O ATOM 1354 OE2 GLU A 100 16.756 11.628 -3.648 1.00 53.42 O ATOM 0 H GLU A 100 16.982 6.042 -3.269 1.00 51.15 H new ATOM 0 HA GLU A 100 14.782 7.533 -2.423 1.00 32.21 H new ATOM 0 HB2 GLU A 100 16.957 8.476 -3.118 1.00 23.43 H new ATOM 0 HB3 GLU A 100 16.606 8.064 -4.784 1.00 23.43 H new ATOM 0 HG2 GLU A 100 14.611 9.551 -4.730 1.00 70.34 H new ATOM 0 HG3 GLU A 100 14.967 9.965 -3.065 1.00 70.34 H new ATOM 1361 N TRP A 101 12.906 7.341 -4.005 1.00 21.35 N ATOM 1362 CA TRP A 101 11.745 7.089 -4.816 1.00 64.20 C ATOM 1363 C TRP A 101 11.671 8.071 -5.975 1.00 25.11 C ATOM 1364 O TRP A 101 11.838 9.287 -5.796 1.00 43.01 O ATOM 1365 CB TRP A 101 10.459 7.160 -3.956 1.00 42.20 C ATOM 1366 CG TRP A 101 9.217 7.345 -4.769 1.00 31.05 C ATOM 1367 CD1 TRP A 101 8.687 8.527 -5.177 1.00 70.51 C ATOM 1368 CD2 TRP A 101 8.360 6.331 -5.276 1.00 41.32 C ATOM 1369 NE1 TRP A 101 7.563 8.315 -5.918 1.00 62.51 N ATOM 1370 CE2 TRP A 101 7.333 6.977 -5.993 1.00 72.10 C ATOM 1371 CE3 TRP A 101 8.356 4.944 -5.199 1.00 62.32 C ATOM 1372 CZ2 TRP A 101 6.319 6.286 -6.627 1.00 44.12 C ATOM 1373 CZ3 TRP A 101 7.346 4.255 -5.829 1.00 51.24 C ATOM 1374 CH2 TRP A 101 6.339 4.932 -6.535 1.00 2.41 C ATOM 0 H TRP A 101 12.710 7.832 -3.133 1.00 21.35 H new ATOM 0 HA TRP A 101 11.828 6.084 -5.230 1.00 64.20 H new ATOM 0 HB2 TRP A 101 10.370 6.245 -3.371 1.00 42.20 H new ATOM 0 HB3 TRP A 101 10.548 7.984 -3.248 1.00 42.20 H new ATOM 0 HD1 TRP A 101 9.098 9.499 -4.947 1.00 70.51 H new ATOM 0 HE1 TRP A 101 6.989 9.041 -6.346 1.00 62.51 H new ATOM 0 HE3 TRP A 101 9.128 4.419 -4.657 1.00 62.32 H new ATOM 0 HZ2 TRP A 101 5.543 6.801 -7.173 1.00 44.12 H new ATOM 0 HZ3 TRP A 101 7.327 3.176 -5.780 1.00 51.24 H new ATOM 0 HH2 TRP A 101 5.560 4.361 -7.018 1.00 2.41 H new ATOM 1385 N GLU A 102 11.448 7.542 -7.159 1.00 1.21 N ATOM 1386 CA GLU A 102 11.220 8.354 -8.324 1.00 54.12 C ATOM 1387 C GLU A 102 9.901 7.979 -8.973 1.00 24.24 C ATOM 1388 O GLU A 102 9.535 6.795 -9.026 1.00 1.34 O ATOM 1389 CB GLU A 102 12.358 8.201 -9.317 1.00 21.41 C ATOM 1390 CG GLU A 102 13.688 8.709 -8.803 1.00 2.43 C ATOM 1391 CD GLU A 102 14.774 8.592 -9.831 1.00 21.22 C ATOM 1392 OE1 GLU A 102 14.692 9.284 -10.873 1.00 14.55 O ATOM 1393 OE2 GLU A 102 15.730 7.820 -9.609 1.00 23.34 O ATOM 0 H GLU A 102 11.421 6.538 -7.336 1.00 1.21 H new ATOM 0 HA GLU A 102 11.176 9.398 -8.013 1.00 54.12 H new ATOM 0 HB2 GLU A 102 12.459 7.148 -9.581 1.00 21.41 H new ATOM 0 HB3 GLU A 102 12.104 8.736 -10.232 1.00 21.41 H new ATOM 0 HG2 GLU A 102 13.585 9.752 -8.502 1.00 2.43 H new ATOM 0 HG3 GLU A 102 13.970 8.147 -7.913 1.00 2.43 H new ATOM 1400 N PHE A 103 9.206 8.971 -9.483 1.00 51.42 N ATOM 1401 CA PHE A 103 7.927 8.758 -10.128 1.00 64.52 C ATOM 1402 C PHE A 103 8.138 8.435 -11.583 1.00 34.51 C ATOM 1403 O PHE A 103 8.661 9.252 -12.339 1.00 4.30 O ATOM 1404 CB PHE A 103 7.053 10.019 -10.053 1.00 2.43 C ATOM 1405 CG PHE A 103 6.493 10.348 -8.711 1.00 54.45 C ATOM 1406 CD1 PHE A 103 5.324 9.760 -8.285 1.00 63.52 C ATOM 1407 CD2 PHE A 103 7.117 11.261 -7.895 1.00 34.34 C ATOM 1408 CE1 PHE A 103 4.779 10.073 -7.058 1.00 54.42 C ATOM 1409 CE2 PHE A 103 6.584 11.590 -6.666 1.00 32.54 C ATOM 1410 CZ PHE A 103 5.409 10.993 -6.247 1.00 75.34 C ATOM 0 H PHE A 103 9.509 9.945 -9.463 1.00 51.42 H new ATOM 0 HA PHE A 103 7.431 7.936 -9.612 1.00 64.52 H new ATOM 0 HB2 PHE A 103 7.645 10.868 -10.396 1.00 2.43 H new ATOM 0 HB3 PHE A 103 6.225 9.905 -10.752 1.00 2.43 H new ATOM 0 HD1 PHE A 103 4.826 9.043 -8.921 1.00 63.52 H new ATOM 0 HD2 PHE A 103 8.036 11.727 -8.220 1.00 34.34 H new ATOM 0 HE1 PHE A 103 3.864 9.600 -6.734 1.00 54.42 H new ATOM 0 HE2 PHE A 103 7.082 12.310 -6.034 1.00 32.54 H new ATOM 0 HZ PHE A 103 4.986 11.247 -5.286 1.00 75.34 H new ATOM 1420 N GLN A 104 7.761 7.241 -11.970 1.00 33.25 N ATOM 1421 CA GLN A 104 7.761 6.879 -13.365 1.00 40.22 C ATOM 1422 C GLN A 104 6.619 7.635 -14.014 1.00 43.44 C ATOM 1423 O GLN A 104 6.785 8.306 -15.033 1.00 22.10 O ATOM 1424 CB GLN A 104 7.542 5.371 -13.498 1.00 72.32 C ATOM 1425 CG GLN A 104 7.639 4.833 -14.916 1.00 33.24 C ATOM 1426 CD GLN A 104 9.029 4.981 -15.495 1.00 32.32 C ATOM 1427 OE1 GLN A 104 9.909 4.149 -15.252 1.00 61.13 O ATOM 1428 NE2 GLN A 104 9.238 6.018 -16.272 1.00 13.42 N ATOM 0 H GLN A 104 7.450 6.503 -11.338 1.00 33.25 H new ATOM 0 HA GLN A 104 8.708 7.128 -13.843 1.00 40.22 H new ATOM 0 HB2 GLN A 104 8.276 4.856 -12.879 1.00 72.32 H new ATOM 0 HB3 GLN A 104 6.558 5.125 -13.098 1.00 72.32 H new ATOM 0 HG2 GLN A 104 7.356 3.780 -14.923 1.00 33.24 H new ATOM 0 HG3 GLN A 104 6.926 5.359 -15.551 1.00 33.24 H new ATOM 0 HE21 GLN A 104 8.485 6.683 -16.448 1.00 13.42 H new ATOM 0 HE22 GLN A 104 10.153 6.159 -16.700 1.00 13.42 H new