USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 466 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 48 CYS SG : rot -124:sc= -1.06 USER MOD Set 1.2: A 51 CYS SG : rot -125:sc= -0.282 USER MOD Set 1.3: A 70 CYS SG : rot 10:sc= -0.421 USER MOD Set 1.4: A 73 CYS SG : rot -62:sc= 1.79 USER MOD Set 2.1: A 39 ASN :FLIP amide:sc= -1.08 F(o=-2.3!,f=-1.1) USER MOD Set 2.2: A 43 THR OG1 : rot 140:sc= 0 USER MOD Set 3.1: A 31 CYS SG : rot -141:sc= -0.754 USER MOD Set 3.2: A 34 CYS SG : rot -134:sc= 1.58 USER MOD Set 3.3: A 84 CYS SG : rot 145:sc= 0.87 USER MOD Set 3.4: A 87 CYS SG : rot -56:sc= 2.01 USER MOD Set 4.1: A 30 THR OG1 : rot -47:sc= 0.00745 USER MOD Set 4.2: A 92 GLN :FLIP amide:sc= -0.222 F(o=-1.5,f=-0.21) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -0.0726 X(o=-0.073,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 153:sc= -0.143 (180deg=-0.613) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 49 HIS : no HE2:sc= -0.0564 K(o=-0.056,f=-2.3!) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot -95:sc= -0.941 USER MOD Single : A 56 MET CE :methyl -108:sc= -2.18 (180deg=-4.04!) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -0.158 X(o=-0.16,f=0) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl -165:sc= -0.307 (180deg=-0.333) USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 78 SER OG : rot 9:sc= 0.568 USER MOD Single : A 82 SER OG : rot 140:sc= -0.473 USER MOD Single : A 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 381 N MET A 28 18.815 22.241 -10.283 1.00 0.00 N ATOM 382 CA MET A 28 18.189 20.929 -10.166 1.00 0.00 C ATOM 383 C MET A 28 18.611 20.020 -11.316 1.00 0.00 C ATOM 384 O MET A 28 18.184 20.206 -12.455 1.00 0.00 O ATOM 385 CB MET A 28 16.666 21.067 -10.142 1.00 0.00 C ATOM 386 CG MET A 28 16.106 21.387 -8.765 1.00 0.00 C ATOM 387 SD MET A 28 15.797 19.909 -7.780 1.00 0.00 S ATOM 388 CE MET A 28 17.039 20.088 -6.502 1.00 0.00 C ATOM 0 HA MET A 28 18.520 20.479 -9.230 1.00 0.00 H new ATOM 0 HB2 MET A 28 16.370 21.852 -10.837 1.00 0.00 H new ATOM 0 HB3 MET A 28 16.220 20.139 -10.500 1.00 0.00 H new ATOM 0 HG2 MET A 28 16.805 22.033 -8.234 1.00 0.00 H new ATOM 0 HG3 MET A 28 15.177 21.946 -8.876 1.00 0.00 H new ATOM 0 HE1 MET A 28 16.975 19.247 -5.812 1.00 0.00 H new ATOM 0 HE2 MET A 28 18.029 20.109 -6.957 1.00 0.00 H new ATOM 0 HE3 MET A 28 16.870 21.017 -5.958 1.00 0.00 H new ATOM 398 N ASP A 29 19.452 19.038 -11.010 1.00 0.00 N ATOM 399 CA ASP A 29 19.931 18.100 -12.019 1.00 0.00 C ATOM 400 C ASP A 29 19.742 16.659 -11.555 1.00 0.00 C ATOM 401 O ASP A 29 19.462 16.405 -10.383 1.00 0.00 O ATOM 402 CB ASP A 29 21.407 18.360 -12.328 1.00 0.00 C ATOM 403 CG ASP A 29 21.596 19.325 -13.482 1.00 0.00 C ATOM 404 OD1 ASP A 29 21.109 19.024 -14.592 1.00 0.00 O ATOM 405 OD2 ASP A 29 22.231 20.380 -13.275 1.00 0.00 O ATOM 0 H ASP A 29 19.816 18.871 -10.072 1.00 0.00 H new ATOM 0 HA ASP A 29 19.346 18.250 -12.926 1.00 0.00 H new ATOM 0 HB2 ASP A 29 21.896 18.760 -11.440 1.00 0.00 H new ATOM 0 HB3 ASP A 29 21.898 17.416 -12.564 1.00 0.00 H new ATOM 410 N THR A 30 19.896 15.719 -12.482 1.00 0.00 N ATOM 411 CA THR A 30 19.740 14.304 -12.169 1.00 0.00 C ATOM 412 C THR A 30 20.855 13.818 -11.251 1.00 0.00 C ATOM 413 O THR A 30 22.024 14.151 -11.447 1.00 0.00 O ATOM 414 CB THR A 30 19.730 13.444 -13.446 1.00 0.00 C ATOM 415 OG1 THR A 30 18.753 13.943 -14.366 1.00 0.00 O ATOM 416 CG2 THR A 30 19.428 11.990 -13.117 1.00 0.00 C ATOM 0 H THR A 30 20.129 15.912 -13.456 1.00 0.00 H new ATOM 0 HA THR A 30 18.782 14.197 -11.660 1.00 0.00 H new ATOM 0 HB THR A 30 20.719 13.499 -13.902 1.00 0.00 H new ATOM 0 HG1 THR A 30 17.913 14.114 -13.891 1.00 0.00 H new ATOM 0 HG21 THR A 30 19.426 11.402 -14.035 1.00 0.00 H new ATOM 0 HG22 THR A 30 20.190 11.604 -12.440 1.00 0.00 H new ATOM 0 HG23 THR A 30 18.451 11.920 -12.640 1.00 0.00 H new ATOM 424 N CYS A 31 20.487 13.028 -10.247 1.00 0.00 N ATOM 425 CA CYS A 31 21.457 12.495 -9.298 1.00 0.00 C ATOM 426 C CYS A 31 22.612 11.814 -10.025 1.00 0.00 C ATOM 427 O CYS A 31 22.479 11.408 -11.179 1.00 0.00 O ATOM 428 CB CYS A 31 20.781 11.503 -8.350 1.00 0.00 C ATOM 429 SG CYS A 31 21.841 10.945 -6.977 1.00 0.00 S ATOM 0 H CYS A 31 19.524 12.743 -10.070 1.00 0.00 H new ATOM 0 HA CYS A 31 21.856 13.327 -8.719 1.00 0.00 H new ATOM 0 HB2 CYS A 31 19.884 11.965 -7.938 1.00 0.00 H new ATOM 0 HB3 CYS A 31 20.458 10.633 -8.922 1.00 0.00 H new ATOM 0 HG CYS A 31 21.633 9.681 -6.754 1.00 0.00 H new ATOM 434 N GLU A 32 23.746 11.694 -9.342 1.00 0.00 N ATOM 435 CA GLU A 32 24.925 11.063 -9.923 1.00 0.00 C ATOM 436 C GLU A 32 25.255 9.759 -9.203 1.00 0.00 C ATOM 437 O GLU A 32 25.707 8.794 -9.820 1.00 0.00 O ATOM 438 CB GLU A 32 26.123 12.012 -9.858 1.00 0.00 C ATOM 439 CG GLU A 32 25.883 13.344 -10.549 1.00 0.00 C ATOM 440 CD GLU A 32 27.146 14.175 -10.668 1.00 0.00 C ATOM 441 OE1 GLU A 32 27.931 14.204 -9.697 1.00 0.00 O ATOM 442 OE2 GLU A 32 27.349 14.796 -11.732 1.00 0.00 O ATOM 0 H GLU A 32 23.873 12.025 -8.386 1.00 0.00 H new ATOM 0 HA GLU A 32 24.707 10.836 -10.967 1.00 0.00 H new ATOM 0 HB2 GLU A 32 26.375 12.194 -8.813 1.00 0.00 H new ATOM 0 HB3 GLU A 32 26.986 11.526 -10.314 1.00 0.00 H new ATOM 0 HG2 GLU A 32 25.475 13.165 -11.544 1.00 0.00 H new ATOM 0 HG3 GLU A 32 25.133 13.907 -9.994 1.00 0.00 H new ATOM 449 N ARG A 33 25.027 9.738 -7.894 1.00 0.00 N ATOM 450 CA ARG A 33 25.302 8.555 -7.089 1.00 0.00 C ATOM 451 C ARG A 33 24.507 7.355 -7.597 1.00 0.00 C ATOM 452 O ARG A 33 25.031 6.245 -7.693 1.00 0.00 O ATOM 453 CB ARG A 33 24.962 8.820 -5.621 1.00 0.00 C ATOM 454 CG ARG A 33 25.820 8.031 -4.645 1.00 0.00 C ATOM 455 CD ARG A 33 25.111 7.832 -3.315 1.00 0.00 C ATOM 456 NE ARG A 33 25.860 6.952 -2.422 1.00 0.00 N ATOM 457 CZ ARG A 33 27.004 7.295 -1.841 1.00 0.00 C ATOM 458 NH1 ARG A 33 27.527 8.494 -2.057 1.00 0.00 N ATOM 459 NH2 ARG A 33 27.626 6.439 -1.041 1.00 0.00 N ATOM 0 H ARG A 33 24.652 10.528 -7.368 1.00 0.00 H new ATOM 0 HA ARG A 33 26.365 8.328 -7.174 1.00 0.00 H new ATOM 0 HB2 ARG A 33 25.079 9.884 -5.416 1.00 0.00 H new ATOM 0 HB3 ARG A 33 23.914 8.576 -5.450 1.00 0.00 H new ATOM 0 HG2 ARG A 33 26.065 7.061 -5.077 1.00 0.00 H new ATOM 0 HG3 ARG A 33 26.762 8.554 -4.482 1.00 0.00 H new ATOM 0 HD2 ARG A 33 24.966 8.799 -2.833 1.00 0.00 H new ATOM 0 HD3 ARG A 33 24.121 7.412 -3.491 1.00 0.00 H new ATOM 0 HE ARG A 33 25.484 6.023 -2.234 1.00 0.00 H new ATOM 0 HH11 ARG A 33 27.051 9.155 -2.670 1.00 0.00 H new ATOM 0 HH12 ARG A 33 28.406 8.755 -1.610 1.00 0.00 H new ATOM 0 HH21 ARG A 33 27.226 5.516 -0.872 1.00 0.00 H new ATOM 0 HH22 ARG A 33 28.505 6.704 -0.595 1.00 0.00 H new ATOM 473 N CYS A 34 23.239 7.586 -7.920 1.00 0.00 N ATOM 474 CA CYS A 34 22.370 6.526 -8.417 1.00 0.00 C ATOM 475 C CYS A 34 22.060 6.726 -9.897 1.00 0.00 C ATOM 476 O CYS A 34 21.482 5.854 -10.544 1.00 0.00 O ATOM 477 CB CYS A 34 21.069 6.485 -7.613 1.00 0.00 C ATOM 478 SG CYS A 34 20.003 7.943 -7.848 1.00 0.00 S ATOM 0 H CYS A 34 22.790 8.499 -7.846 1.00 0.00 H new ATOM 0 HA CYS A 34 22.892 5.577 -8.298 1.00 0.00 H new ATOM 0 HB2 CYS A 34 20.510 5.591 -7.891 1.00 0.00 H new ATOM 0 HB3 CYS A 34 21.311 6.392 -6.554 1.00 0.00 H new ATOM 0 HG CYS A 34 19.574 8.358 -6.693 1.00 0.00 H new ATOM 483 N ASN A 35 22.448 7.882 -10.427 1.00 0.00 N ATOM 484 CA ASN A 35 22.211 8.198 -11.831 1.00 0.00 C ATOM 485 C ASN A 35 20.717 8.259 -12.130 1.00 0.00 C ATOM 486 O ASN A 35 20.257 7.755 -13.154 1.00 0.00 O ATOM 487 CB ASN A 35 22.881 7.156 -12.729 1.00 0.00 C ATOM 488 CG ASN A 35 24.392 7.286 -12.739 1.00 0.00 C ATOM 489 OD1 ASN A 35 25.109 6.345 -12.398 1.00 0.00 O ATOM 490 ND2 ASN A 35 24.882 8.457 -13.130 1.00 0.00 N ATOM 0 H ASN A 35 22.928 8.615 -9.905 1.00 0.00 H new ATOM 0 HA ASN A 35 22.644 9.177 -12.036 1.00 0.00 H new ATOM 0 HB2 ASN A 35 22.607 6.157 -12.388 1.00 0.00 H new ATOM 0 HB3 ASN A 35 22.503 7.261 -13.746 1.00 0.00 H new ATOM 0 HD21 ASN A 35 25.891 8.604 -13.156 1.00 0.00 H new ATOM 0 HD22 ASN A 35 24.249 9.209 -13.404 1.00 0.00 H new ATOM 497 N GLY A 36 19.963 8.880 -11.228 1.00 0.00 N ATOM 498 CA GLY A 36 18.528 8.995 -11.413 1.00 0.00 C ATOM 499 C GLY A 36 17.816 7.664 -11.275 1.00 0.00 C ATOM 500 O GLY A 36 16.691 7.501 -11.747 1.00 0.00 O ATOM 0 H GLY A 36 20.320 9.305 -10.373 1.00 0.00 H new ATOM 0 HA2 GLY A 36 18.126 9.696 -10.682 1.00 0.00 H new ATOM 0 HA3 GLY A 36 18.324 9.412 -12.399 1.00 0.00 H new ATOM 504 N LYS A 37 18.473 6.708 -10.627 1.00 0.00 N ATOM 505 CA LYS A 37 17.897 5.384 -10.427 1.00 0.00 C ATOM 506 C LYS A 37 17.055 5.343 -9.156 1.00 0.00 C ATOM 507 O LYS A 37 15.864 5.036 -9.198 1.00 0.00 O ATOM 508 CB LYS A 37 19.004 4.330 -10.352 1.00 0.00 C ATOM 509 CG LYS A 37 19.688 4.070 -11.684 1.00 0.00 C ATOM 510 CD LYS A 37 18.861 3.148 -12.564 1.00 0.00 C ATOM 511 CE LYS A 37 19.745 2.285 -13.452 1.00 0.00 C ATOM 512 NZ LYS A 37 20.596 1.359 -12.655 1.00 0.00 N ATOM 0 H LYS A 37 19.406 6.826 -10.231 1.00 0.00 H new ATOM 0 HA LYS A 37 17.251 5.164 -11.277 1.00 0.00 H new ATOM 0 HB2 LYS A 37 19.751 4.651 -9.626 1.00 0.00 H new ATOM 0 HB3 LYS A 37 18.581 3.396 -9.982 1.00 0.00 H new ATOM 0 HG2 LYS A 37 19.853 5.016 -12.200 1.00 0.00 H new ATOM 0 HG3 LYS A 37 20.668 3.626 -11.510 1.00 0.00 H new ATOM 0 HD2 LYS A 37 18.237 2.509 -11.939 1.00 0.00 H new ATOM 0 HD3 LYS A 37 18.189 3.741 -13.184 1.00 0.00 H new ATOM 0 HE2 LYS A 37 19.121 1.708 -14.135 1.00 0.00 H new ATOM 0 HE3 LYS A 37 20.380 2.925 -14.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 20.821 0.518 -13.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 21.477 1.842 -12.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 20.085 1.070 -11.797 1.00 0.00 H new ATOM 526 N GLY A 38 17.681 5.656 -8.026 1.00 0.00 N ATOM 527 CA GLY A 38 16.973 5.650 -6.759 1.00 0.00 C ATOM 528 C GLY A 38 17.513 4.609 -5.798 1.00 0.00 C ATOM 529 O GLY A 38 16.837 4.225 -4.845 1.00 0.00 O ATOM 0 H GLY A 38 18.666 5.914 -7.965 1.00 0.00 H new ATOM 0 HA2 GLY A 38 17.047 6.636 -6.301 1.00 0.00 H new ATOM 0 HA3 GLY A 38 15.915 5.460 -6.939 1.00 0.00 H new ATOM 533 N ASN A 39 18.735 4.150 -6.050 1.00 0.00 N ATOM 534 CA ASN A 39 19.364 3.146 -5.201 1.00 0.00 C ATOM 535 C ASN A 39 20.872 3.365 -5.124 1.00 0.00 C ATOM 536 O ASN A 39 21.455 4.037 -5.974 1.00 0.00 O ATOM 537 CB ASN A 39 19.068 1.741 -5.732 1.00 0.00 C ATOM 538 CG ASN A 39 20.008 1.337 -6.851 1.00 0.00 C ATOM 539 OD1 ASN A 39 21.117 0.702 -6.492 1.00 0.00 O flip ATOM 540 ND2 ASN A 39 19.739 1.592 -8.025 1.00 0.00 N flip ATOM 0 H ASN A 39 19.309 4.458 -6.835 1.00 0.00 H new ATOM 0 HA ASN A 39 18.949 3.243 -4.198 1.00 0.00 H new ATOM 0 HB2 ASN A 39 19.148 1.023 -4.916 1.00 0.00 H new ATOM 0 HB3 ASN A 39 18.040 1.701 -6.092 1.00 0.00 H new ATOM 0 HD21 ASN A 39 18.875 2.082 -8.255 1.00 0.00 H new ATOM 0 HD22 ASN A 39 20.380 1.313 -8.767 1.00 0.00 H new ATOM 547 N GLU A 40 21.496 2.793 -4.100 1.00 0.00 N ATOM 548 CA GLU A 40 22.936 2.927 -3.912 1.00 0.00 C ATOM 549 C GLU A 40 23.698 2.263 -5.056 1.00 0.00 C ATOM 550 O GLU A 40 23.340 1.185 -5.531 1.00 0.00 O ATOM 551 CB GLU A 40 23.359 2.309 -2.578 1.00 0.00 C ATOM 552 CG GLU A 40 22.778 3.019 -1.367 1.00 0.00 C ATOM 553 CD GLU A 40 23.409 2.565 -0.065 1.00 0.00 C ATOM 554 OE1 GLU A 40 23.771 1.374 0.034 1.00 0.00 O ATOM 555 OE2 GLU A 40 23.541 3.400 0.854 1.00 0.00 O ATOM 0 H GLU A 40 21.028 2.233 -3.388 1.00 0.00 H new ATOM 0 HA GLU A 40 23.178 3.990 -3.905 1.00 0.00 H new ATOM 0 HB2 GLU A 40 23.052 1.263 -2.558 1.00 0.00 H new ATOM 0 HB3 GLU A 40 24.447 2.323 -2.509 1.00 0.00 H new ATOM 0 HG2 GLU A 40 22.919 4.094 -1.479 1.00 0.00 H new ATOM 0 HG3 GLU A 40 21.703 2.841 -1.327 1.00 0.00 H new ATOM 562 N PRO A 41 24.774 2.922 -5.511 1.00 0.00 N ATOM 563 CA PRO A 41 25.609 2.416 -6.604 1.00 0.00 C ATOM 564 C PRO A 41 26.412 1.185 -6.198 1.00 0.00 C ATOM 565 O PRO A 41 27.243 0.695 -6.961 1.00 0.00 O ATOM 566 CB PRO A 41 26.544 3.589 -6.909 1.00 0.00 C ATOM 567 CG PRO A 41 26.609 4.362 -5.637 1.00 0.00 C ATOM 568 CD PRO A 41 25.259 4.212 -4.992 1.00 0.00 C ATOM 0 HA PRO A 41 25.012 2.096 -7.458 1.00 0.00 H new ATOM 0 HB2 PRO A 41 27.531 3.240 -7.211 1.00 0.00 H new ATOM 0 HB3 PRO A 41 26.159 4.201 -7.725 1.00 0.00 H new ATOM 0 HG2 PRO A 41 27.396 3.979 -4.988 1.00 0.00 H new ATOM 0 HG3 PRO A 41 26.836 5.411 -5.829 1.00 0.00 H new ATOM 0 HD2 PRO A 41 25.332 4.206 -3.904 1.00 0.00 H new ATOM 0 HD3 PRO A 41 24.592 5.030 -5.262 1.00 0.00 H new ATOM 576 N GLY A 42 26.159 0.690 -4.990 1.00 0.00 N ATOM 577 CA GLY A 42 26.867 -0.479 -4.504 1.00 0.00 C ATOM 578 C GLY A 42 25.944 -1.658 -4.265 1.00 0.00 C ATOM 579 O GLY A 42 26.401 -2.786 -4.077 1.00 0.00 O ATOM 0 H GLY A 42 25.476 1.078 -4.340 1.00 0.00 H new ATOM 0 HA2 GLY A 42 27.633 -0.762 -5.226 1.00 0.00 H new ATOM 0 HA3 GLY A 42 27.380 -0.229 -3.575 1.00 0.00 H new ATOM 583 N THR A 43 24.641 -1.398 -4.272 1.00 0.00 N ATOM 584 CA THR A 43 23.651 -2.445 -4.051 1.00 0.00 C ATOM 585 C THR A 43 23.082 -2.950 -5.372 1.00 0.00 C ATOM 586 O THR A 43 23.362 -2.394 -6.434 1.00 0.00 O ATOM 587 CB THR A 43 22.495 -1.948 -3.163 1.00 0.00 C ATOM 588 OG1 THR A 43 21.818 -0.862 -3.804 1.00 0.00 O ATOM 589 CG2 THR A 43 23.011 -1.500 -1.804 1.00 0.00 C ATOM 0 H THR A 43 24.246 -0.471 -4.428 1.00 0.00 H new ATOM 0 HA THR A 43 24.163 -3.262 -3.543 1.00 0.00 H new ATOM 0 HB THR A 43 21.798 -2.773 -3.015 1.00 0.00 H new ATOM 0 HG1 THR A 43 20.852 -0.952 -3.666 1.00 0.00 H new ATOM 0 HG21 THR A 43 22.177 -1.153 -1.194 1.00 0.00 H new ATOM 0 HG22 THR A 43 23.501 -2.337 -1.307 1.00 0.00 H new ATOM 0 HG23 THR A 43 23.726 -0.688 -1.936 1.00 0.00 H new ATOM 597 N LYS A 44 22.279 -4.007 -5.300 1.00 0.00 N ATOM 598 CA LYS A 44 21.667 -4.586 -6.490 1.00 0.00 C ATOM 599 C LYS A 44 20.207 -4.162 -6.612 1.00 0.00 C ATOM 600 O LYS A 44 19.674 -3.476 -5.740 1.00 0.00 O ATOM 601 CB LYS A 44 21.763 -6.113 -6.445 1.00 0.00 C ATOM 602 CG LYS A 44 23.151 -6.644 -6.760 1.00 0.00 C ATOM 603 CD LYS A 44 23.386 -8.003 -6.121 1.00 0.00 C ATOM 604 CE LYS A 44 22.661 -9.106 -6.876 1.00 0.00 C ATOM 605 NZ LYS A 44 22.625 -10.377 -6.101 1.00 0.00 N ATOM 0 H LYS A 44 22.037 -4.480 -4.429 1.00 0.00 H new ATOM 0 HA LYS A 44 22.208 -4.219 -7.362 1.00 0.00 H new ATOM 0 HB2 LYS A 44 21.467 -6.458 -5.454 1.00 0.00 H new ATOM 0 HB3 LYS A 44 21.052 -6.535 -7.155 1.00 0.00 H new ATOM 0 HG2 LYS A 44 23.275 -6.722 -7.840 1.00 0.00 H new ATOM 0 HG3 LYS A 44 23.901 -5.938 -6.403 1.00 0.00 H new ATOM 0 HD2 LYS A 44 24.455 -8.217 -6.100 1.00 0.00 H new ATOM 0 HD3 LYS A 44 23.044 -7.984 -5.086 1.00 0.00 H new ATOM 0 HE2 LYS A 44 21.643 -8.786 -7.097 1.00 0.00 H new ATOM 0 HE3 LYS A 44 23.156 -9.277 -7.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 22.123 -11.104 -6.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 23.597 -10.696 -5.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 22.131 -10.220 -5.200 1.00 0.00 H new ATOM 619 N VAL A 45 19.565 -4.575 -7.700 1.00 0.00 N ATOM 620 CA VAL A 45 18.166 -4.239 -7.935 1.00 0.00 C ATOM 621 C VAL A 45 17.385 -5.453 -8.429 1.00 0.00 C ATOM 622 O VAL A 45 17.926 -6.306 -9.132 1.00 0.00 O ATOM 623 CB VAL A 45 18.026 -3.100 -8.963 1.00 0.00 C ATOM 624 CG1 VAL A 45 16.590 -2.603 -9.017 1.00 0.00 C ATOM 625 CG2 VAL A 45 18.981 -1.963 -8.629 1.00 0.00 C ATOM 0 H VAL A 45 19.991 -5.143 -8.432 1.00 0.00 H new ATOM 0 HA VAL A 45 17.756 -3.909 -6.981 1.00 0.00 H new ATOM 0 HB VAL A 45 18.288 -3.487 -9.948 1.00 0.00 H new ATOM 0 HG11 VAL A 45 16.511 -1.799 -9.748 1.00 0.00 H new ATOM 0 HG12 VAL A 45 15.932 -3.423 -9.306 1.00 0.00 H new ATOM 0 HG13 VAL A 45 16.297 -2.231 -8.035 1.00 0.00 H new ATOM 0 HG21 VAL A 45 18.870 -1.166 -9.365 1.00 0.00 H new ATOM 0 HG22 VAL A 45 18.752 -1.575 -7.637 1.00 0.00 H new ATOM 0 HG23 VAL A 45 20.006 -2.332 -8.646 1.00 0.00 H new ATOM 635 N GLN A 46 16.111 -5.521 -8.057 1.00 0.00 N ATOM 636 CA GLN A 46 15.256 -6.631 -8.462 1.00 0.00 C ATOM 637 C GLN A 46 14.211 -6.171 -9.474 1.00 0.00 C ATOM 638 O GLN A 46 13.746 -5.032 -9.428 1.00 0.00 O ATOM 639 CB GLN A 46 14.567 -7.243 -7.242 1.00 0.00 C ATOM 640 CG GLN A 46 15.524 -7.939 -6.288 1.00 0.00 C ATOM 641 CD GLN A 46 14.805 -8.713 -5.201 1.00 0.00 C ATOM 642 OE1 GLN A 46 14.539 -9.906 -5.345 1.00 0.00 O ATOM 643 NE2 GLN A 46 14.485 -8.035 -4.104 1.00 0.00 N ATOM 0 H GLN A 46 15.648 -4.822 -7.476 1.00 0.00 H new ATOM 0 HA GLN A 46 15.884 -7.388 -8.933 1.00 0.00 H new ATOM 0 HB2 GLN A 46 14.037 -6.458 -6.703 1.00 0.00 H new ATOM 0 HB3 GLN A 46 13.818 -7.960 -7.579 1.00 0.00 H new ATOM 0 HG2 GLN A 46 16.162 -8.620 -6.852 1.00 0.00 H new ATOM 0 HG3 GLN A 46 16.177 -7.197 -5.829 1.00 0.00 H new ATOM 0 HE21 GLN A 46 14.725 -7.047 -4.027 1.00 0.00 H new ATOM 0 HE22 GLN A 46 13.999 -8.503 -3.339 1.00 0.00 H new ATOM 652 N HIS A 47 13.847 -7.065 -10.389 1.00 0.00 N ATOM 653 CA HIS A 47 12.857 -6.751 -11.412 1.00 0.00 C ATOM 654 C HIS A 47 11.445 -6.800 -10.835 1.00 0.00 C ATOM 655 O HIS A 47 11.088 -7.736 -10.120 1.00 0.00 O ATOM 656 CB HIS A 47 12.976 -7.726 -12.583 1.00 0.00 C ATOM 657 CG HIS A 47 11.931 -7.527 -13.638 1.00 0.00 C ATOM 658 ND1 HIS A 47 11.895 -6.423 -14.463 1.00 0.00 N ATOM 659 CD2 HIS A 47 10.880 -8.300 -14.000 1.00 0.00 C ATOM 660 CE1 HIS A 47 10.867 -6.524 -15.286 1.00 0.00 C ATOM 661 NE2 HIS A 47 10.235 -7.655 -15.026 1.00 0.00 N ATOM 0 H HIS A 47 14.223 -8.012 -10.442 1.00 0.00 H new ATOM 0 HA HIS A 47 13.049 -5.740 -11.770 1.00 0.00 H new ATOM 0 HB2 HIS A 47 13.962 -7.619 -13.035 1.00 0.00 H new ATOM 0 HB3 HIS A 47 12.908 -8.746 -12.204 1.00 0.00 H new ATOM 0 HD2 HIS A 47 10.601 -9.247 -13.563 1.00 0.00 H new ATOM 0 HE1 HIS A 47 10.590 -5.805 -16.043 1.00 0.00 H new ATOM 0 HE2 HIS A 47 9.403 -7.994 -15.509 1.00 0.00 H new ATOM 669 N CYS A 48 10.647 -5.785 -11.151 1.00 0.00 N ATOM 670 CA CYS A 48 9.275 -5.712 -10.664 1.00 0.00 C ATOM 671 C CYS A 48 8.304 -6.311 -11.677 1.00 0.00 C ATOM 672 O CYS A 48 8.394 -6.039 -12.875 1.00 0.00 O ATOM 673 CB CYS A 48 8.892 -4.259 -10.373 1.00 0.00 C ATOM 674 SG CYS A 48 7.231 -4.057 -9.653 1.00 0.00 S ATOM 0 H CYS A 48 10.927 -5.002 -11.742 1.00 0.00 H new ATOM 0 HA CYS A 48 9.213 -6.290 -9.742 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.626 -3.831 -9.691 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.946 -3.688 -11.300 1.00 0.00 H new ATOM 0 HG CYS A 48 6.532 -3.249 -10.394 1.00 0.00 H new ATOM 679 N HIS A 49 7.377 -7.129 -11.189 1.00 0.00 N ATOM 680 CA HIS A 49 6.389 -7.766 -12.052 1.00 0.00 C ATOM 681 C HIS A 49 5.145 -6.894 -12.191 1.00 0.00 C ATOM 682 O HIS A 49 4.602 -6.740 -13.285 1.00 0.00 O ATOM 683 CB HIS A 49 6.004 -9.138 -11.495 1.00 0.00 C ATOM 684 CG HIS A 49 5.368 -10.038 -12.508 1.00 0.00 C ATOM 685 ND1 HIS A 49 4.376 -9.620 -13.370 1.00 0.00 N ATOM 686 CD2 HIS A 49 5.589 -11.342 -12.797 1.00 0.00 C ATOM 687 CE1 HIS A 49 4.013 -10.628 -14.143 1.00 0.00 C ATOM 688 NE2 HIS A 49 4.735 -11.685 -13.816 1.00 0.00 N ATOM 0 H HIS A 49 7.289 -7.366 -10.201 1.00 0.00 H new ATOM 0 HA HIS A 49 6.834 -7.893 -13.039 1.00 0.00 H new ATOM 0 HB2 HIS A 49 6.896 -9.623 -11.099 1.00 0.00 H new ATOM 0 HB3 HIS A 49 5.317 -9.002 -10.660 1.00 0.00 H new ATOM 0 HD1 HIS A 49 3.984 -8.679 -13.405 1.00 0.00 H new ATOM 0 HD2 HIS A 49 6.304 -11.992 -12.315 1.00 0.00 H new ATOM 0 HE1 HIS A 49 3.255 -10.594 -14.912 1.00 0.00 H new ATOM 696 N TYR A 50 4.699 -6.326 -11.076 1.00 0.00 N ATOM 697 CA TYR A 50 3.517 -5.472 -11.073 1.00 0.00 C ATOM 698 C TYR A 50 3.409 -4.688 -12.377 1.00 0.00 C ATOM 699 O TYR A 50 2.433 -4.819 -13.115 1.00 0.00 O ATOM 700 CB TYR A 50 3.563 -4.507 -9.887 1.00 0.00 C ATOM 701 CG TYR A 50 2.891 -5.044 -8.644 1.00 0.00 C ATOM 702 CD1 TYR A 50 3.145 -6.335 -8.195 1.00 0.00 C ATOM 703 CD2 TYR A 50 2.001 -4.262 -7.918 1.00 0.00 C ATOM 704 CE1 TYR A 50 2.533 -6.830 -7.060 1.00 0.00 C ATOM 705 CE2 TYR A 50 1.385 -4.749 -6.781 1.00 0.00 C ATOM 706 CZ TYR A 50 1.654 -6.033 -6.356 1.00 0.00 C ATOM 707 OH TYR A 50 1.042 -6.522 -5.225 1.00 0.00 O ATOM 0 H TYR A 50 5.138 -6.442 -10.163 1.00 0.00 H new ATOM 0 HA TYR A 50 2.638 -6.110 -10.980 1.00 0.00 H new ATOM 0 HB2 TYR A 50 4.603 -4.277 -9.657 1.00 0.00 H new ATOM 0 HB3 TYR A 50 3.085 -3.570 -10.173 1.00 0.00 H new ATOM 0 HD1 TYR A 50 3.833 -6.962 -8.743 1.00 0.00 H new ATOM 0 HD2 TYR A 50 1.787 -3.256 -8.248 1.00 0.00 H new ATOM 0 HE1 TYR A 50 2.741 -7.835 -6.725 1.00 0.00 H new ATOM 0 HE2 TYR A 50 0.696 -4.127 -6.228 1.00 0.00 H new ATOM 0 HH TYR A 50 0.455 -5.834 -4.848 1.00 0.00 H new ATOM 717 N CYS A 51 4.420 -3.871 -12.654 1.00 0.00 N ATOM 718 CA CYS A 51 4.442 -3.065 -13.869 1.00 0.00 C ATOM 719 C CYS A 51 5.248 -3.754 -14.966 1.00 0.00 C ATOM 720 O CYS A 51 4.871 -3.728 -16.137 1.00 0.00 O ATOM 721 CB CYS A 51 5.033 -1.683 -13.578 1.00 0.00 C ATOM 722 SG CYS A 51 6.597 -1.725 -12.645 1.00 0.00 S ATOM 0 H CYS A 51 5.235 -3.750 -12.053 1.00 0.00 H new ATOM 0 HA CYS A 51 3.415 -2.949 -14.216 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.199 -1.165 -14.522 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.304 -1.098 -13.018 1.00 0.00 H new ATOM 0 HG CYS A 51 6.483 -0.997 -11.574 1.00 0.00 H new ATOM 727 N GLY A 52 6.360 -4.371 -14.577 1.00 0.00 N ATOM 728 CA GLY A 52 7.201 -5.059 -15.538 1.00 0.00 C ATOM 729 C GLY A 52 8.297 -4.169 -16.091 1.00 0.00 C ATOM 730 O GLY A 52 8.863 -4.452 -17.146 1.00 0.00 O ATOM 0 H GLY A 52 6.693 -4.406 -13.613 1.00 0.00 H new ATOM 0 HA2 GLY A 52 7.650 -5.932 -15.064 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.585 -5.424 -16.359 1.00 0.00 H new ATOM 734 N GLY A 53 8.596 -3.088 -15.377 1.00 0.00 N ATOM 735 CA GLY A 53 9.628 -2.169 -15.820 1.00 0.00 C ATOM 736 C GLY A 53 9.061 -0.968 -16.550 1.00 0.00 C ATOM 737 O GLY A 53 9.670 -0.462 -17.493 1.00 0.00 O ATOM 0 H GLY A 53 8.142 -2.832 -14.500 1.00 0.00 H new ATOM 0 HA2 GLY A 53 10.201 -1.829 -14.958 1.00 0.00 H new ATOM 0 HA3 GLY A 53 10.321 -2.695 -16.476 1.00 0.00 H new ATOM 741 N SER A 54 7.892 -0.510 -16.114 1.00 0.00 N ATOM 742 CA SER A 54 7.239 0.636 -16.736 1.00 0.00 C ATOM 743 C SER A 54 6.850 1.674 -15.688 1.00 0.00 C ATOM 744 O SER A 54 6.801 2.870 -15.972 1.00 0.00 O ATOM 745 CB SER A 54 5.999 0.186 -17.510 1.00 0.00 C ATOM 746 OG SER A 54 5.116 -0.546 -16.677 1.00 0.00 O ATOM 0 H SER A 54 7.377 -0.915 -15.332 1.00 0.00 H new ATOM 0 HA SER A 54 7.945 1.092 -17.430 1.00 0.00 H new ATOM 0 HB2 SER A 54 5.484 1.057 -17.915 1.00 0.00 H new ATOM 0 HB3 SER A 54 6.299 -0.430 -18.358 1.00 0.00 H new ATOM 0 HG SER A 54 5.294 -1.505 -16.775 1.00 0.00 H new ATOM 752 N GLY A 55 6.574 1.207 -14.475 1.00 0.00 N ATOM 753 CA GLY A 55 6.193 2.106 -13.402 1.00 0.00 C ATOM 754 C GLY A 55 4.706 2.402 -13.394 1.00 0.00 C ATOM 755 O GLY A 55 4.284 3.486 -12.993 1.00 0.00 O ATOM 0 H GLY A 55 6.607 0.221 -14.216 1.00 0.00 H new ATOM 0 HA2 GLY A 55 6.478 1.667 -12.446 1.00 0.00 H new ATOM 0 HA3 GLY A 55 6.746 3.040 -13.501 1.00 0.00 H new ATOM 759 N MET A 56 3.910 1.435 -13.840 1.00 0.00 N ATOM 760 CA MET A 56 2.461 1.598 -13.883 1.00 0.00 C ATOM 761 C MET A 56 1.758 0.318 -13.443 1.00 0.00 C ATOM 762 O MET A 56 2.168 -0.783 -13.808 1.00 0.00 O ATOM 763 CB MET A 56 2.011 1.982 -15.294 1.00 0.00 C ATOM 764 CG MET A 56 0.583 2.497 -15.357 1.00 0.00 C ATOM 765 SD MET A 56 0.473 4.274 -15.074 1.00 0.00 S ATOM 766 CE MET A 56 -0.731 4.331 -13.748 1.00 0.00 C ATOM 0 H MET A 56 4.243 0.532 -14.176 1.00 0.00 H new ATOM 0 HA MET A 56 2.189 2.397 -13.193 1.00 0.00 H new ATOM 0 HB2 MET A 56 2.682 2.747 -15.685 1.00 0.00 H new ATOM 0 HB3 MET A 56 2.104 1.113 -15.945 1.00 0.00 H new ATOM 0 HG2 MET A 56 0.159 2.261 -16.333 1.00 0.00 H new ATOM 0 HG3 MET A 56 -0.020 1.976 -14.613 1.00 0.00 H new ATOM 0 HE1 MET A 56 -1.675 4.719 -14.130 1.00 0.00 H new ATOM 0 HE2 MET A 56 -0.885 3.327 -13.353 1.00 0.00 H new ATOM 0 HE3 MET A 56 -0.366 4.982 -12.953 1.00 0.00 H new ATOM 776 N GLU A 57 0.697 0.472 -12.656 1.00 0.00 N ATOM 777 CA GLU A 57 -0.062 -0.672 -12.166 1.00 0.00 C ATOM 778 C GLU A 57 -1.498 -0.634 -12.681 1.00 0.00 C ATOM 779 O GLU A 57 -2.056 0.438 -12.922 1.00 0.00 O ATOM 780 CB GLU A 57 -0.058 -0.698 -10.636 1.00 0.00 C ATOM 781 CG GLU A 57 -1.216 -1.478 -10.037 1.00 0.00 C ATOM 782 CD GLU A 57 -1.070 -1.682 -8.542 1.00 0.00 C ATOM 783 OE1 GLU A 57 -1.373 -0.737 -7.783 1.00 0.00 O ATOM 784 OE2 GLU A 57 -0.653 -2.785 -8.130 1.00 0.00 O ATOM 0 H GLU A 57 0.344 1.377 -12.345 1.00 0.00 H new ATOM 0 HA GLU A 57 0.415 -1.578 -12.539 1.00 0.00 H new ATOM 0 HB2 GLU A 57 0.880 -1.134 -10.291 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -0.090 0.326 -10.264 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -2.148 -0.950 -10.239 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -1.287 -2.449 -10.527 1.00 0.00 H new ATOM 791 N THR A 58 -2.093 -1.811 -12.849 1.00 0.00 N ATOM 792 CA THR A 58 -3.462 -1.913 -13.336 1.00 0.00 C ATOM 793 C THR A 58 -4.363 -2.589 -12.309 1.00 0.00 C ATOM 794 O THR A 58 -4.047 -3.669 -11.808 1.00 0.00 O ATOM 795 CB THR A 58 -3.530 -2.701 -14.658 1.00 0.00 C ATOM 796 OG1 THR A 58 -2.523 -2.231 -15.561 1.00 0.00 O ATOM 797 CG2 THR A 58 -4.901 -2.559 -15.302 1.00 0.00 C ATOM 0 H THR A 58 -1.647 -2.707 -12.655 1.00 0.00 H new ATOM 0 HA THR A 58 -3.812 -0.895 -13.508 1.00 0.00 H new ATOM 0 HB THR A 58 -3.356 -3.754 -14.437 1.00 0.00 H new ATOM 0 HG1 THR A 58 -2.572 -2.738 -16.398 1.00 0.00 H new ATOM 0 HG21 THR A 58 -4.925 -3.124 -16.234 1.00 0.00 H new ATOM 0 HG22 THR A 58 -5.663 -2.944 -14.624 1.00 0.00 H new ATOM 0 HG23 THR A 58 -5.098 -1.507 -15.510 1.00 0.00 H new ATOM 805 N ILE A 59 -5.484 -1.947 -11.999 1.00 0.00 N ATOM 806 CA ILE A 59 -6.431 -2.489 -11.032 1.00 0.00 C ATOM 807 C ILE A 59 -7.670 -3.042 -11.726 1.00 0.00 C ATOM 808 O ILE A 59 -8.602 -2.302 -12.038 1.00 0.00 O ATOM 809 CB ILE A 59 -6.863 -1.421 -10.009 1.00 0.00 C ATOM 810 CG1 ILE A 59 -5.639 -0.833 -9.305 1.00 0.00 C ATOM 811 CG2 ILE A 59 -7.828 -2.019 -8.995 1.00 0.00 C ATOM 812 CD1 ILE A 59 -5.033 0.347 -10.032 1.00 0.00 C ATOM 0 H ILE A 59 -5.759 -1.052 -12.403 1.00 0.00 H new ATOM 0 HA ILE A 59 -5.920 -3.297 -10.509 1.00 0.00 H new ATOM 0 HB ILE A 59 -7.375 -0.617 -10.539 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -5.922 -0.523 -8.299 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.883 -1.611 -9.198 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -8.124 -1.253 -8.279 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -8.712 -2.394 -9.511 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -7.340 -2.839 -8.468 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -4.170 0.713 -9.476 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -4.718 0.038 -11.029 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -5.774 1.142 -10.116 1.00 0.00 H new ATOM 824 N ASN A 60 -7.674 -4.350 -11.964 1.00 0.00 N ATOM 825 CA ASN A 60 -8.800 -5.004 -12.621 1.00 0.00 C ATOM 826 C ASN A 60 -9.907 -5.318 -11.619 1.00 0.00 C ATOM 827 O ASN A 60 -9.847 -6.317 -10.902 1.00 0.00 O ATOM 828 CB ASN A 60 -8.339 -6.291 -13.308 1.00 0.00 C ATOM 829 CG ASN A 60 -7.372 -6.025 -14.445 1.00 0.00 C ATOM 830 OD1 ASN A 60 -7.745 -6.073 -15.617 1.00 0.00 O ATOM 831 ND2 ASN A 60 -6.120 -5.743 -14.102 1.00 0.00 N ATOM 0 H ASN A 60 -6.910 -4.977 -11.712 1.00 0.00 H new ATOM 0 HA ASN A 60 -9.197 -4.321 -13.372 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -7.862 -6.941 -12.574 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -9.208 -6.826 -13.691 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -5.424 -5.555 -14.823 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -5.855 -5.714 -13.117 1.00 0.00 H new ATOM 838 N THR A 61 -10.919 -4.457 -11.574 1.00 0.00 N ATOM 839 CA THR A 61 -12.040 -4.640 -10.661 1.00 0.00 C ATOM 840 C THR A 61 -13.359 -4.724 -11.419 1.00 0.00 C ATOM 841 O THR A 61 -13.872 -3.718 -11.906 1.00 0.00 O ATOM 842 CB THR A 61 -12.122 -3.494 -9.635 1.00 0.00 C ATOM 843 OG1 THR A 61 -13.371 -3.550 -8.938 1.00 0.00 O ATOM 844 CG2 THR A 61 -11.978 -2.143 -10.321 1.00 0.00 C ATOM 0 H THR A 61 -10.985 -3.625 -12.160 1.00 0.00 H new ATOM 0 HA THR A 61 -11.868 -5.578 -10.134 1.00 0.00 H new ATOM 0 HB THR A 61 -11.304 -3.612 -8.924 1.00 0.00 H new ATOM 0 HG1 THR A 61 -13.415 -2.819 -8.287 1.00 0.00 H new ATOM 0 HG21 THR A 61 -12.039 -1.349 -9.577 1.00 0.00 H new ATOM 0 HG22 THR A 61 -11.014 -2.093 -10.827 1.00 0.00 H new ATOM 0 HG23 THR A 61 -12.778 -2.019 -11.051 1.00 0.00 H new ATOM 852 N GLY A 62 -13.905 -5.933 -11.516 1.00 0.00 N ATOM 853 CA GLY A 62 -15.162 -6.126 -12.216 1.00 0.00 C ATOM 854 C GLY A 62 -15.037 -5.884 -13.708 1.00 0.00 C ATOM 855 O GLY A 62 -13.979 -6.086 -14.304 1.00 0.00 O ATOM 0 H GLY A 62 -13.499 -6.782 -11.122 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -15.518 -7.142 -12.044 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -15.912 -5.451 -11.803 1.00 0.00 H new ATOM 859 N PRO A 63 -16.138 -5.444 -14.334 1.00 0.00 N ATOM 860 CA PRO A 63 -16.173 -5.166 -15.773 1.00 0.00 C ATOM 861 C PRO A 63 -15.350 -3.938 -16.147 1.00 0.00 C ATOM 862 O PRO A 63 -15.238 -3.588 -17.322 1.00 0.00 O ATOM 863 CB PRO A 63 -17.658 -4.919 -16.051 1.00 0.00 C ATOM 864 CG PRO A 63 -18.216 -4.460 -14.748 1.00 0.00 C ATOM 865 CD PRO A 63 -17.434 -5.181 -13.685 1.00 0.00 C ATOM 0 HA PRO A 63 -15.746 -5.982 -16.356 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -17.796 -4.167 -16.828 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -18.153 -5.827 -16.396 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -18.117 -3.380 -14.640 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -19.279 -4.692 -14.675 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -17.318 -4.572 -12.789 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -17.926 -6.105 -13.381 1.00 0.00 H new ATOM 873 N PHE A 64 -14.774 -3.288 -15.140 1.00 0.00 N ATOM 874 CA PHE A 64 -13.961 -2.099 -15.364 1.00 0.00 C ATOM 875 C PHE A 64 -12.584 -2.254 -14.727 1.00 0.00 C ATOM 876 O PHE A 64 -12.360 -3.153 -13.916 1.00 0.00 O ATOM 877 CB PHE A 64 -14.662 -0.862 -14.796 1.00 0.00 C ATOM 878 CG PHE A 64 -15.378 -1.120 -13.502 1.00 0.00 C ATOM 879 CD1 PHE A 64 -14.685 -1.125 -12.301 1.00 0.00 C ATOM 880 CD2 PHE A 64 -16.743 -1.357 -13.484 1.00 0.00 C ATOM 881 CE1 PHE A 64 -15.342 -1.363 -11.108 1.00 0.00 C ATOM 882 CE2 PHE A 64 -17.404 -1.596 -12.294 1.00 0.00 C ATOM 883 CZ PHE A 64 -16.703 -1.598 -11.105 1.00 0.00 C ATOM 0 H PHE A 64 -14.856 -3.565 -14.162 1.00 0.00 H new ATOM 0 HA PHE A 64 -13.832 -1.974 -16.439 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -13.924 -0.074 -14.643 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -15.377 -0.491 -15.530 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -13.621 -0.941 -12.297 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -17.297 -1.355 -14.411 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -14.791 -1.365 -10.179 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -18.468 -1.781 -12.294 1.00 0.00 H new ATOM 0 HZ PHE A 64 -17.218 -1.783 -10.174 1.00 0.00 H new ATOM 893 N VAL A 65 -11.663 -1.371 -15.100 1.00 0.00 N ATOM 894 CA VAL A 65 -10.307 -1.409 -14.566 1.00 0.00 C ATOM 895 C VAL A 65 -9.749 -0.002 -14.382 1.00 0.00 C ATOM 896 O VAL A 65 -9.925 0.863 -15.240 1.00 0.00 O ATOM 897 CB VAL A 65 -9.363 -2.207 -15.485 1.00 0.00 C ATOM 898 CG1 VAL A 65 -9.340 -1.603 -16.881 1.00 0.00 C ATOM 899 CG2 VAL A 65 -7.962 -2.258 -14.894 1.00 0.00 C ATOM 0 H VAL A 65 -11.831 -0.621 -15.770 1.00 0.00 H new ATOM 0 HA VAL A 65 -10.363 -1.905 -13.597 1.00 0.00 H new ATOM 0 HB VAL A 65 -9.737 -3.228 -15.563 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -8.668 -2.180 -17.516 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -10.345 -1.624 -17.303 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -8.991 -0.572 -16.826 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -7.308 -2.826 -15.556 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -7.576 -1.244 -14.785 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -7.996 -2.741 -13.917 1.00 0.00 H new ATOM 909 N MET A 66 -9.077 0.220 -13.257 1.00 0.00 N ATOM 910 CA MET A 66 -8.492 1.523 -12.961 1.00 0.00 C ATOM 911 C MET A 66 -7.010 1.548 -13.322 1.00 0.00 C ATOM 912 O MET A 66 -6.424 0.516 -13.652 1.00 0.00 O ATOM 913 CB MET A 66 -8.674 1.863 -11.481 1.00 0.00 C ATOM 914 CG MET A 66 -10.058 1.530 -10.947 1.00 0.00 C ATOM 915 SD MET A 66 -11.337 2.619 -11.603 1.00 0.00 S ATOM 916 CE MET A 66 -12.573 1.425 -12.107 1.00 0.00 C ATOM 0 H MET A 66 -8.924 -0.485 -12.536 1.00 0.00 H new ATOM 0 HA MET A 66 -9.007 2.270 -13.564 1.00 0.00 H new ATOM 0 HB2 MET A 66 -7.929 1.322 -10.898 1.00 0.00 H new ATOM 0 HB3 MET A 66 -8.483 2.926 -11.335 1.00 0.00 H new ATOM 0 HG2 MET A 66 -10.301 0.498 -11.198 1.00 0.00 H new ATOM 0 HG3 MET A 66 -10.050 1.600 -9.859 1.00 0.00 H new ATOM 0 HE1 MET A 66 -13.297 1.906 -12.764 1.00 0.00 H new ATOM 0 HE2 MET A 66 -12.091 0.604 -12.638 1.00 0.00 H new ATOM 0 HE3 MET A 66 -13.084 1.037 -11.226 1.00 0.00 H new ATOM 926 N ARG A 67 -6.409 2.732 -13.257 1.00 0.00 N ATOM 927 CA ARG A 67 -4.996 2.890 -13.578 1.00 0.00 C ATOM 928 C ARG A 67 -4.306 3.797 -12.563 1.00 0.00 C ATOM 929 O ARG A 67 -4.632 4.979 -12.449 1.00 0.00 O ATOM 930 CB ARG A 67 -4.832 3.466 -14.986 1.00 0.00 C ATOM 931 CG ARG A 67 -5.071 2.449 -16.091 1.00 0.00 C ATOM 932 CD ARG A 67 -3.811 1.656 -16.399 1.00 0.00 C ATOM 933 NE ARG A 67 -3.749 1.251 -17.801 1.00 0.00 N ATOM 934 CZ ARG A 67 -4.530 0.315 -18.331 1.00 0.00 C ATOM 935 NH1 ARG A 67 -5.427 -0.308 -17.580 1.00 0.00 N ATOM 936 NH2 ARG A 67 -4.414 0.002 -19.615 1.00 0.00 N ATOM 0 H ARG A 67 -6.879 3.595 -12.985 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.528 1.906 -13.538 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -5.525 4.297 -15.113 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -3.826 3.872 -15.089 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -5.868 1.767 -15.794 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -5.409 2.961 -16.992 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.935 2.258 -16.156 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.775 0.771 -15.764 1.00 0.00 H new ATOM 0 HE ARG A 67 -3.069 1.712 -18.406 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -5.519 -0.070 -16.593 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -6.025 -1.026 -17.990 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -3.725 0.480 -20.196 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -5.014 -0.716 -20.021 1.00 0.00 H new ATOM 950 N SER A 68 -3.352 3.235 -11.827 1.00 0.00 N ATOM 951 CA SER A 68 -2.620 3.991 -10.818 1.00 0.00 C ATOM 952 C SER A 68 -1.151 3.578 -10.789 1.00 0.00 C ATOM 953 O SER A 68 -0.806 2.445 -11.129 1.00 0.00 O ATOM 954 CB SER A 68 -3.247 3.783 -9.439 1.00 0.00 C ATOM 955 OG SER A 68 -2.647 4.629 -8.473 1.00 0.00 O ATOM 0 H SER A 68 -3.068 2.259 -11.911 1.00 0.00 H new ATOM 0 HA SER A 68 -2.678 5.048 -11.079 1.00 0.00 H new ATOM 0 HB2 SER A 68 -4.317 3.984 -9.489 1.00 0.00 H new ATOM 0 HB3 SER A 68 -3.132 2.742 -9.137 1.00 0.00 H new ATOM 0 HG SER A 68 -3.067 4.478 -7.600 1.00 0.00 H new ATOM 961 N THR A 69 -0.290 4.504 -10.381 1.00 0.00 N ATOM 962 CA THR A 69 1.141 4.238 -10.308 1.00 0.00 C ATOM 963 C THR A 69 1.428 3.002 -9.463 1.00 0.00 C ATOM 964 O THR A 69 0.813 2.795 -8.417 1.00 0.00 O ATOM 965 CB THR A 69 1.906 5.438 -9.718 1.00 0.00 C ATOM 966 OG1 THR A 69 1.595 6.627 -10.453 1.00 0.00 O ATOM 967 CG2 THR A 69 3.407 5.192 -9.753 1.00 0.00 C ATOM 0 H THR A 69 -0.559 5.446 -10.096 1.00 0.00 H new ATOM 0 HA THR A 69 1.483 4.065 -11.328 1.00 0.00 H new ATOM 0 HB THR A 69 1.598 5.563 -8.680 1.00 0.00 H new ATOM 0 HG1 THR A 69 2.084 7.385 -10.071 1.00 0.00 H new ATOM 0 HG21 THR A 69 3.927 6.052 -9.331 1.00 0.00 H new ATOM 0 HG22 THR A 69 3.644 4.303 -9.168 1.00 0.00 H new ATOM 0 HG23 THR A 69 3.728 5.044 -10.784 1.00 0.00 H new ATOM 975 N CYS A 70 2.367 2.182 -9.923 1.00 0.00 N ATOM 976 CA CYS A 70 2.737 0.965 -9.210 1.00 0.00 C ATOM 977 C CYS A 70 2.901 1.238 -7.717 1.00 0.00 C ATOM 978 O CYS A 70 3.091 2.381 -7.302 1.00 0.00 O ATOM 979 CB CYS A 70 4.034 0.389 -9.780 1.00 0.00 C ATOM 980 SG CYS A 70 4.305 -1.368 -9.383 1.00 0.00 S ATOM 0 H CYS A 70 2.886 2.338 -10.787 1.00 0.00 H new ATOM 0 HA CYS A 70 1.936 0.238 -9.343 1.00 0.00 H new ATOM 0 HB2 CYS A 70 4.027 0.509 -10.863 1.00 0.00 H new ATOM 0 HB3 CYS A 70 4.875 0.970 -9.401 1.00 0.00 H new ATOM 0 HG CYS A 70 3.225 -1.866 -8.858 1.00 0.00 H new ATOM 985 N ARG A 71 2.827 0.180 -6.917 1.00 0.00 N ATOM 986 CA ARG A 71 2.967 0.305 -5.471 1.00 0.00 C ATOM 987 C ARG A 71 4.172 -0.486 -4.970 1.00 0.00 C ATOM 988 O ARG A 71 4.838 -0.083 -4.017 1.00 0.00 O ATOM 989 CB ARG A 71 1.697 -0.182 -4.770 1.00 0.00 C ATOM 990 CG ARG A 71 0.442 0.561 -5.198 1.00 0.00 C ATOM 991 CD ARG A 71 -0.754 0.171 -4.344 1.00 0.00 C ATOM 992 NE ARG A 71 -1.845 1.135 -4.458 1.00 0.00 N ATOM 993 CZ ARG A 71 -2.939 1.100 -3.704 1.00 0.00 C ATOM 994 NH1 ARG A 71 -3.085 0.154 -2.786 1.00 0.00 N ATOM 995 NH2 ARG A 71 -3.888 2.013 -3.867 1.00 0.00 N ATOM 0 H ARG A 71 2.671 -0.773 -7.245 1.00 0.00 H new ATOM 0 HA ARG A 71 3.123 1.358 -5.237 1.00 0.00 H new ATOM 0 HB2 ARG A 71 1.566 -1.245 -4.971 1.00 0.00 H new ATOM 0 HB3 ARG A 71 1.823 -0.075 -3.693 1.00 0.00 H new ATOM 0 HG2 ARG A 71 0.610 1.635 -5.122 1.00 0.00 H new ATOM 0 HG3 ARG A 71 0.229 0.345 -6.245 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -1.108 -0.815 -4.645 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -0.445 0.094 -3.301 1.00 0.00 H new ATOM 0 HE ARG A 71 -1.763 1.876 -5.154 1.00 0.00 H new ATOM 0 HH11 ARG A 71 -2.357 -0.549 -2.657 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -3.925 0.129 -2.208 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -3.778 2.742 -4.571 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -4.727 1.985 -3.288 1.00 0.00 H new ATOM 1009 N ARG A 72 4.446 -1.612 -5.620 1.00 0.00 N ATOM 1010 CA ARG A 72 5.569 -2.460 -5.241 1.00 0.00 C ATOM 1011 C ARG A 72 6.892 -1.721 -5.417 1.00 0.00 C ATOM 1012 O ARG A 72 7.698 -1.638 -4.489 1.00 0.00 O ATOM 1013 CB ARG A 72 5.574 -3.741 -6.076 1.00 0.00 C ATOM 1014 CG ARG A 72 4.491 -4.732 -5.678 1.00 0.00 C ATOM 1015 CD ARG A 72 4.739 -5.300 -4.290 1.00 0.00 C ATOM 1016 NE ARG A 72 3.852 -6.421 -3.991 1.00 0.00 N ATOM 1017 CZ ARG A 72 3.540 -6.803 -2.758 1.00 0.00 C ATOM 1018 NH1 ARG A 72 4.041 -6.157 -1.714 1.00 0.00 N ATOM 1019 NH2 ARG A 72 2.726 -7.833 -2.567 1.00 0.00 N ATOM 0 H ARG A 72 3.905 -1.958 -6.412 1.00 0.00 H new ATOM 0 HA ARG A 72 5.455 -2.721 -4.189 1.00 0.00 H new ATOM 0 HB2 ARG A 72 5.448 -3.480 -7.127 1.00 0.00 H new ATOM 0 HB3 ARG A 72 6.547 -4.222 -5.982 1.00 0.00 H new ATOM 0 HG2 ARG A 72 3.519 -4.240 -5.702 1.00 0.00 H new ATOM 0 HG3 ARG A 72 4.455 -5.544 -6.404 1.00 0.00 H new ATOM 0 HD2 ARG A 72 5.776 -5.627 -4.212 1.00 0.00 H new ATOM 0 HD3 ARG A 72 4.596 -4.516 -3.546 1.00 0.00 H new ATOM 0 HE ARG A 72 3.450 -6.939 -4.772 1.00 0.00 H new ATOM 0 HH11 ARG A 72 4.667 -5.365 -1.857 1.00 0.00 H new ATOM 0 HH12 ARG A 72 3.800 -6.452 -0.768 1.00 0.00 H new ATOM 0 HH21 ARG A 72 2.339 -8.333 -3.368 1.00 0.00 H new ATOM 0 HH22 ARG A 72 2.487 -8.125 -1.619 1.00 0.00 H new ATOM 1033 N CYS A 73 7.110 -1.185 -6.613 1.00 0.00 N ATOM 1034 CA CYS A 73 8.335 -0.453 -6.912 1.00 0.00 C ATOM 1035 C CYS A 73 8.170 1.032 -6.606 1.00 0.00 C ATOM 1036 O CYS A 73 9.047 1.656 -6.010 1.00 0.00 O ATOM 1037 CB CYS A 73 8.721 -0.643 -8.381 1.00 0.00 C ATOM 1038 SG CYS A 73 7.439 -0.111 -9.561 1.00 0.00 S ATOM 0 H CYS A 73 6.454 -1.244 -7.392 1.00 0.00 H new ATOM 0 HA CYS A 73 9.129 -0.850 -6.280 1.00 0.00 H new ATOM 0 HB2 CYS A 73 9.637 -0.086 -8.580 1.00 0.00 H new ATOM 0 HB3 CYS A 73 8.944 -1.696 -8.554 1.00 0.00 H new ATOM 0 HG CYS A 73 6.370 -0.831 -9.394 1.00 0.00 H new ATOM 1043 N GLY A 74 7.037 1.594 -7.018 1.00 0.00 N ATOM 1044 CA GLY A 74 6.777 3.001 -6.778 1.00 0.00 C ATOM 1045 C GLY A 74 6.953 3.844 -8.026 1.00 0.00 C ATOM 1046 O GLY A 74 7.355 5.004 -7.949 1.00 0.00 O ATOM 0 H GLY A 74 6.295 1.100 -7.514 1.00 0.00 H new ATOM 0 HA2 GLY A 74 5.761 3.121 -6.403 1.00 0.00 H new ATOM 0 HA3 GLY A 74 7.449 3.364 -6.000 1.00 0.00 H new ATOM 1050 N GLY A 75 6.652 3.258 -9.181 1.00 0.00 N ATOM 1051 CA GLY A 75 6.788 3.977 -10.435 1.00 0.00 C ATOM 1052 C GLY A 75 8.225 4.042 -10.913 1.00 0.00 C ATOM 1053 O GLY A 75 8.664 5.062 -11.444 1.00 0.00 O ATOM 0 H GLY A 75 6.317 2.299 -9.271 1.00 0.00 H new ATOM 0 HA2 GLY A 75 6.177 3.492 -11.196 1.00 0.00 H new ATOM 0 HA3 GLY A 75 6.403 4.989 -10.314 1.00 0.00 H new ATOM 1057 N ARG A 76 8.959 2.950 -10.725 1.00 0.00 N ATOM 1058 CA ARG A 76 10.356 2.889 -11.139 1.00 0.00 C ATOM 1059 C ARG A 76 10.581 1.746 -12.125 1.00 0.00 C ATOM 1060 O ARG A 76 11.391 1.856 -13.044 1.00 0.00 O ATOM 1061 CB ARG A 76 11.264 2.711 -9.920 1.00 0.00 C ATOM 1062 CG ARG A 76 12.708 2.401 -10.277 1.00 0.00 C ATOM 1063 CD ARG A 76 13.553 3.664 -10.328 1.00 0.00 C ATOM 1064 NE ARG A 76 13.495 4.309 -11.637 1.00 0.00 N ATOM 1065 CZ ARG A 76 12.631 5.271 -11.944 1.00 0.00 C ATOM 1066 NH1 ARG A 76 11.759 5.697 -11.042 1.00 0.00 N ATOM 1067 NH2 ARG A 76 12.640 5.809 -13.157 1.00 0.00 N ATOM 0 H ARG A 76 8.610 2.096 -10.289 1.00 0.00 H new ATOM 0 HA ARG A 76 10.604 3.828 -11.634 1.00 0.00 H new ATOM 0 HB2 ARG A 76 11.234 3.620 -9.319 1.00 0.00 H new ATOM 0 HB3 ARG A 76 10.871 1.906 -9.299 1.00 0.00 H new ATOM 0 HG2 ARG A 76 13.126 1.712 -9.543 1.00 0.00 H new ATOM 0 HG3 ARG A 76 12.745 1.898 -11.243 1.00 0.00 H new ATOM 0 HD2 ARG A 76 13.209 4.362 -9.565 1.00 0.00 H new ATOM 0 HD3 ARG A 76 14.588 3.418 -10.091 1.00 0.00 H new ATOM 0 HE ARG A 76 14.153 4.005 -12.354 1.00 0.00 H new ATOM 0 HH11 ARG A 76 11.749 5.286 -10.108 1.00 0.00 H new ATOM 0 HH12 ARG A 76 11.097 6.436 -11.281 1.00 0.00 H new ATOM 0 HH21 ARG A 76 13.310 5.484 -13.854 1.00 0.00 H new ATOM 0 HH22 ARG A 76 11.977 6.547 -13.392 1.00 0.00 H new ATOM 1081 N GLY A 77 9.858 0.648 -11.925 1.00 0.00 N ATOM 1082 CA GLY A 77 9.993 -0.499 -12.803 1.00 0.00 C ATOM 1083 C GLY A 77 10.777 -1.629 -12.165 1.00 0.00 C ATOM 1084 O GLY A 77 10.873 -2.721 -12.725 1.00 0.00 O ATOM 0 H GLY A 77 9.181 0.533 -11.171 1.00 0.00 H new ATOM 0 HA2 GLY A 77 9.002 -0.859 -13.080 1.00 0.00 H new ATOM 0 HA3 GLY A 77 10.489 -0.191 -13.724 1.00 0.00 H new ATOM 1088 N SER A 78 11.341 -1.366 -10.990 1.00 0.00 N ATOM 1089 CA SER A 78 12.125 -2.368 -10.277 1.00 0.00 C ATOM 1090 C SER A 78 12.108 -2.102 -8.775 1.00 0.00 C ATOM 1091 O SER A 78 11.782 -1.001 -8.332 1.00 0.00 O ATOM 1092 CB SER A 78 13.566 -2.377 -10.789 1.00 0.00 C ATOM 1093 OG SER A 78 13.643 -2.939 -12.088 1.00 0.00 O ATOM 0 H SER A 78 11.270 -0.468 -10.512 1.00 0.00 H new ATOM 0 HA SER A 78 11.676 -3.344 -10.461 1.00 0.00 H new ATOM 0 HB2 SER A 78 13.955 -1.359 -10.806 1.00 0.00 H new ATOM 0 HB3 SER A 78 14.195 -2.947 -10.105 1.00 0.00 H new ATOM 0 HG SER A 78 12.739 -3.072 -12.441 1.00 0.00 H new ATOM 1099 N ILE A 79 12.463 -3.119 -7.997 1.00 0.00 N ATOM 1100 CA ILE A 79 12.490 -2.996 -6.545 1.00 0.00 C ATOM 1101 C ILE A 79 13.884 -2.626 -6.051 1.00 0.00 C ATOM 1102 O ILE A 79 14.863 -3.307 -6.356 1.00 0.00 O ATOM 1103 CB ILE A 79 12.045 -4.303 -5.861 1.00 0.00 C ATOM 1104 CG1 ILE A 79 10.606 -4.644 -6.251 1.00 0.00 C ATOM 1105 CG2 ILE A 79 12.176 -4.180 -4.350 1.00 0.00 C ATOM 1106 CD1 ILE A 79 10.503 -5.491 -7.500 1.00 0.00 C ATOM 0 H ILE A 79 12.736 -4.037 -8.348 1.00 0.00 H new ATOM 0 HA ILE A 79 11.791 -2.202 -6.282 1.00 0.00 H new ATOM 0 HB ILE A 79 12.693 -5.112 -6.198 1.00 0.00 H new ATOM 0 HG12 ILE A 79 10.129 -5.171 -5.424 1.00 0.00 H new ATOM 0 HG13 ILE A 79 10.050 -3.719 -6.402 1.00 0.00 H new ATOM 0 HG21 ILE A 79 11.858 -5.111 -3.880 1.00 0.00 H new ATOM 0 HG22 ILE A 79 13.215 -3.979 -4.090 1.00 0.00 H new ATOM 0 HG23 ILE A 79 11.549 -3.362 -3.996 1.00 0.00 H new ATOM 0 HD11 ILE A 79 9.454 -5.694 -7.717 1.00 0.00 H new ATOM 0 HD12 ILE A 79 10.950 -4.958 -8.339 1.00 0.00 H new ATOM 0 HD13 ILE A 79 11.030 -6.432 -7.346 1.00 0.00 H new ATOM 1118 N ILE A 80 13.966 -1.543 -5.284 1.00 0.00 N ATOM 1119 CA ILE A 80 15.240 -1.084 -4.745 1.00 0.00 C ATOM 1120 C ILE A 80 15.477 -1.640 -3.345 1.00 0.00 C ATOM 1121 O ILE A 80 14.677 -1.420 -2.435 1.00 0.00 O ATOM 1122 CB ILE A 80 15.308 0.453 -4.693 1.00 0.00 C ATOM 1123 CG1 ILE A 80 15.359 1.032 -6.109 1.00 0.00 C ATOM 1124 CG2 ILE A 80 16.518 0.903 -3.887 1.00 0.00 C ATOM 1125 CD1 ILE A 80 15.133 2.526 -6.159 1.00 0.00 C ATOM 0 H ILE A 80 13.165 -0.968 -5.022 1.00 0.00 H new ATOM 0 HA ILE A 80 16.017 -1.451 -5.415 1.00 0.00 H new ATOM 0 HB ILE A 80 14.409 0.825 -4.201 1.00 0.00 H new ATOM 0 HG12 ILE A 80 16.329 0.804 -6.551 1.00 0.00 H new ATOM 0 HG13 ILE A 80 14.605 0.538 -6.722 1.00 0.00 H new ATOM 0 HG21 ILE A 80 16.552 1.992 -3.859 1.00 0.00 H new ATOM 0 HG22 ILE A 80 16.442 0.516 -2.871 1.00 0.00 H new ATOM 0 HG23 ILE A 80 17.427 0.523 -4.353 1.00 0.00 H new ATOM 0 HD11 ILE A 80 15.183 2.867 -7.193 1.00 0.00 H new ATOM 0 HD12 ILE A 80 14.151 2.759 -5.747 1.00 0.00 H new ATOM 0 HD13 ILE A 80 15.902 3.030 -5.573 1.00 0.00 H new ATOM 1137 N ILE A 81 16.581 -2.360 -3.179 1.00 0.00 N ATOM 1138 CA ILE A 81 16.925 -2.945 -1.889 1.00 0.00 C ATOM 1139 C ILE A 81 17.500 -1.894 -0.945 1.00 0.00 C ATOM 1140 O ILE A 81 17.327 -1.976 0.271 1.00 0.00 O ATOM 1141 CB ILE A 81 17.941 -4.091 -2.043 1.00 0.00 C ATOM 1142 CG1 ILE A 81 17.365 -5.197 -2.930 1.00 0.00 C ATOM 1143 CG2 ILE A 81 18.327 -4.645 -0.680 1.00 0.00 C ATOM 1144 CD1 ILE A 81 17.779 -5.086 -4.380 1.00 0.00 C ATOM 0 H ILE A 81 17.253 -2.552 -3.922 1.00 0.00 H new ATOM 0 HA ILE A 81 16.002 -3.343 -1.467 1.00 0.00 H new ATOM 0 HB ILE A 81 18.839 -3.698 -2.521 1.00 0.00 H new ATOM 0 HG12 ILE A 81 17.684 -6.165 -2.543 1.00 0.00 H new ATOM 0 HG13 ILE A 81 16.277 -5.171 -2.868 1.00 0.00 H new ATOM 0 HG21 ILE A 81 19.046 -5.454 -0.807 1.00 0.00 H new ATOM 0 HG22 ILE A 81 18.774 -3.853 -0.079 1.00 0.00 H new ATOM 0 HG23 ILE A 81 17.438 -5.025 -0.177 1.00 0.00 H new ATOM 0 HD11 ILE A 81 17.334 -5.902 -4.949 1.00 0.00 H new ATOM 0 HD12 ILE A 81 17.437 -4.133 -4.784 1.00 0.00 H new ATOM 0 HD13 ILE A 81 18.865 -5.142 -4.454 1.00 0.00 H new ATOM 1156 N SER A 82 18.183 -0.906 -1.514 1.00 0.00 N ATOM 1157 CA SER A 82 18.786 0.161 -0.723 1.00 0.00 C ATOM 1158 C SER A 82 18.555 1.519 -1.378 1.00 0.00 C ATOM 1159 O SER A 82 19.017 1.789 -2.487 1.00 0.00 O ATOM 1160 CB SER A 82 20.286 -0.088 -0.552 1.00 0.00 C ATOM 1161 OG SER A 82 20.917 1.016 0.074 1.00 0.00 O ATOM 0 H SER A 82 18.333 -0.822 -2.519 1.00 0.00 H new ATOM 0 HA SER A 82 18.312 0.165 0.258 1.00 0.00 H new ATOM 0 HB2 SER A 82 20.443 -0.987 0.044 1.00 0.00 H new ATOM 0 HB3 SER A 82 20.742 -0.267 -1.526 1.00 0.00 H new ATOM 0 HG SER A 82 21.583 0.692 0.716 1.00 0.00 H new ATOM 1167 N PRO A 83 17.823 2.397 -0.675 1.00 0.00 N ATOM 1168 CA PRO A 83 17.514 3.743 -1.167 1.00 0.00 C ATOM 1169 C PRO A 83 18.744 4.644 -1.200 1.00 0.00 C ATOM 1170 O PRO A 83 19.512 4.698 -0.240 1.00 0.00 O ATOM 1171 CB PRO A 83 16.494 4.266 -0.153 1.00 0.00 C ATOM 1172 CG PRO A 83 16.776 3.503 1.095 1.00 0.00 C ATOM 1173 CD PRO A 83 17.242 2.143 0.654 1.00 0.00 C ATOM 0 HA PRO A 83 17.146 3.728 -2.193 1.00 0.00 H new ATOM 0 HB2 PRO A 83 16.607 5.339 0.005 1.00 0.00 H new ATOM 0 HB3 PRO A 83 15.473 4.100 -0.497 1.00 0.00 H new ATOM 0 HG2 PRO A 83 17.539 4.002 1.693 1.00 0.00 H new ATOM 0 HG3 PRO A 83 15.883 3.427 1.716 1.00 0.00 H new ATOM 0 HD2 PRO A 83 17.978 1.728 1.342 1.00 0.00 H new ATOM 0 HD3 PRO A 83 16.417 1.432 0.603 1.00 0.00 H new ATOM 1181 N CYS A 84 18.924 5.352 -2.311 1.00 0.00 N ATOM 1182 CA CYS A 84 20.059 6.252 -2.469 1.00 0.00 C ATOM 1183 C CYS A 84 20.290 7.065 -1.199 1.00 0.00 C ATOM 1184 O CYS A 84 19.375 7.258 -0.398 1.00 0.00 O ATOM 1185 CB CYS A 84 19.831 7.191 -3.655 1.00 0.00 C ATOM 1186 SG CYS A 84 21.330 8.065 -4.211 1.00 0.00 S ATOM 0 H CYS A 84 18.297 5.319 -3.115 1.00 0.00 H new ATOM 0 HA CYS A 84 20.946 5.648 -2.658 1.00 0.00 H new ATOM 0 HB2 CYS A 84 19.429 6.615 -4.489 1.00 0.00 H new ATOM 0 HB3 CYS A 84 19.075 7.927 -3.382 1.00 0.00 H new ATOM 0 HG CYS A 84 21.299 8.201 -5.503 1.00 0.00 H new ATOM 1191 N VAL A 85 21.518 7.541 -1.022 1.00 0.00 N ATOM 1192 CA VAL A 85 21.870 8.335 0.149 1.00 0.00 C ATOM 1193 C VAL A 85 22.028 9.808 -0.213 1.00 0.00 C ATOM 1194 O VAL A 85 22.250 10.651 0.656 1.00 0.00 O ATOM 1195 CB VAL A 85 23.174 7.834 0.797 1.00 0.00 C ATOM 1196 CG1 VAL A 85 23.037 6.378 1.216 1.00 0.00 C ATOM 1197 CG2 VAL A 85 24.346 8.014 -0.157 1.00 0.00 C ATOM 0 H VAL A 85 22.287 7.390 -1.675 1.00 0.00 H new ATOM 0 HA VAL A 85 21.054 8.225 0.863 1.00 0.00 H new ATOM 0 HB VAL A 85 23.367 8.428 1.690 1.00 0.00 H new ATOM 0 HG11 VAL A 85 23.968 6.041 1.672 1.00 0.00 H new ATOM 0 HG12 VAL A 85 22.225 6.282 1.936 1.00 0.00 H new ATOM 0 HG13 VAL A 85 22.820 5.766 0.340 1.00 0.00 H new ATOM 0 HG21 VAL A 85 25.259 7.655 0.317 1.00 0.00 H new ATOM 0 HG22 VAL A 85 24.163 7.446 -1.069 1.00 0.00 H new ATOM 0 HG23 VAL A 85 24.456 9.070 -0.403 1.00 0.00 H new ATOM 1207 N VAL A 86 21.912 10.110 -1.502 1.00 0.00 N ATOM 1208 CA VAL A 86 22.040 11.482 -1.979 1.00 0.00 C ATOM 1209 C VAL A 86 20.675 12.085 -2.291 1.00 0.00 C ATOM 1210 O VAL A 86 20.354 13.186 -1.842 1.00 0.00 O ATOM 1211 CB VAL A 86 22.922 11.557 -3.240 1.00 0.00 C ATOM 1212 CG1 VAL A 86 22.424 12.647 -4.176 1.00 0.00 C ATOM 1213 CG2 VAL A 86 24.376 11.793 -2.859 1.00 0.00 C ATOM 0 H VAL A 86 21.730 9.424 -2.234 1.00 0.00 H new ATOM 0 HA VAL A 86 22.512 12.053 -1.179 1.00 0.00 H new ATOM 0 HB VAL A 86 22.858 10.604 -3.765 1.00 0.00 H new ATOM 0 HG11 VAL A 86 23.059 12.685 -5.061 1.00 0.00 H new ATOM 0 HG12 VAL A 86 21.398 12.430 -4.475 1.00 0.00 H new ATOM 0 HG13 VAL A 86 22.457 13.609 -3.664 1.00 0.00 H new ATOM 0 HG21 VAL A 86 24.985 11.843 -3.762 1.00 0.00 H new ATOM 0 HG22 VAL A 86 24.461 12.732 -2.311 1.00 0.00 H new ATOM 0 HG23 VAL A 86 24.725 10.973 -2.231 1.00 0.00 H new ATOM 1223 N CYS A 87 19.875 11.358 -3.062 1.00 0.00 N ATOM 1224 CA CYS A 87 18.543 11.820 -3.435 1.00 0.00 C ATOM 1225 C CYS A 87 17.473 11.135 -2.590 1.00 0.00 C ATOM 1226 O CYS A 87 16.324 11.575 -2.548 1.00 0.00 O ATOM 1227 CB CYS A 87 18.285 11.553 -4.919 1.00 0.00 C ATOM 1228 SG CYS A 87 18.370 9.794 -5.384 1.00 0.00 S ATOM 0 H CYS A 87 20.126 10.445 -3.442 1.00 0.00 H new ATOM 0 HA CYS A 87 18.493 12.893 -3.252 1.00 0.00 H new ATOM 0 HB2 CYS A 87 17.300 11.940 -5.181 1.00 0.00 H new ATOM 0 HB3 CYS A 87 19.013 12.109 -5.509 1.00 0.00 H new ATOM 0 HG CYS A 87 19.521 9.306 -5.028 1.00 0.00 H new ATOM 1233 N ARG A 88 17.860 10.055 -1.917 1.00 0.00 N ATOM 1234 CA ARG A 88 16.934 9.308 -1.074 1.00 0.00 C ATOM 1235 C ARG A 88 15.844 8.650 -1.914 1.00 0.00 C ATOM 1236 O ARG A 88 14.658 8.755 -1.604 1.00 0.00 O ATOM 1237 CB ARG A 88 16.302 10.232 -0.032 1.00 0.00 C ATOM 1238 CG ARG A 88 17.317 11.016 0.784 1.00 0.00 C ATOM 1239 CD ARG A 88 18.157 10.098 1.658 1.00 0.00 C ATOM 1240 NE ARG A 88 17.513 9.825 2.941 1.00 0.00 N ATOM 1241 CZ ARG A 88 17.707 10.558 4.031 1.00 0.00 C ATOM 1242 NH1 ARG A 88 18.520 11.604 3.995 1.00 0.00 N ATOM 1243 NH2 ARG A 88 17.085 10.246 5.161 1.00 0.00 N ATOM 0 H ARG A 88 18.808 9.679 -1.939 1.00 0.00 H new ATOM 0 HA ARG A 88 17.496 8.526 -0.563 1.00 0.00 H new ATOM 0 HB2 ARG A 88 15.636 10.932 -0.536 1.00 0.00 H new ATOM 0 HB3 ARG A 88 15.687 9.637 0.643 1.00 0.00 H new ATOM 0 HG2 ARG A 88 17.968 11.578 0.114 1.00 0.00 H new ATOM 0 HG3 ARG A 88 16.799 11.743 1.410 1.00 0.00 H new ATOM 0 HD2 ARG A 88 18.333 9.159 1.133 1.00 0.00 H new ATOM 0 HD3 ARG A 88 19.132 10.554 1.831 1.00 0.00 H new ATOM 0 HE ARG A 88 16.880 9.028 3.003 1.00 0.00 H new ATOM 0 HH11 ARG A 88 18.999 11.848 3.128 1.00 0.00 H new ATOM 0 HH12 ARG A 88 18.667 12.165 4.834 1.00 0.00 H new ATOM 0 HH21 ARG A 88 16.457 9.443 5.193 1.00 0.00 H new ATOM 0 HH22 ARG A 88 17.235 10.810 5.998 1.00 0.00 H new ATOM 1257 N GLY A 89 16.254 7.971 -2.981 1.00 0.00 N ATOM 1258 CA GLY A 89 15.301 7.306 -3.850 1.00 0.00 C ATOM 1259 C GLY A 89 14.366 8.281 -4.538 1.00 0.00 C ATOM 1260 O GLY A 89 13.156 8.061 -4.587 1.00 0.00 O ATOM 0 H GLY A 89 17.230 7.870 -3.259 1.00 0.00 H new ATOM 0 HA2 GLY A 89 15.840 6.731 -4.603 1.00 0.00 H new ATOM 0 HA3 GLY A 89 14.715 6.596 -3.266 1.00 0.00 H new ATOM 1264 N ALA A 90 14.927 9.362 -5.069 1.00 0.00 N ATOM 1265 CA ALA A 90 14.135 10.374 -5.757 1.00 0.00 C ATOM 1266 C ALA A 90 14.452 10.398 -7.249 1.00 0.00 C ATOM 1267 O ALA A 90 13.567 10.604 -8.078 1.00 0.00 O ATOM 1268 CB ALA A 90 14.379 11.744 -5.142 1.00 0.00 C ATOM 0 H ALA A 90 15.927 9.560 -5.036 1.00 0.00 H new ATOM 0 HA ALA A 90 13.082 10.118 -5.639 1.00 0.00 H new ATOM 0 HB1 ALA A 90 13.781 12.490 -5.666 1.00 0.00 H new ATOM 0 HB2 ALA A 90 14.096 11.726 -4.090 1.00 0.00 H new ATOM 0 HB3 ALA A 90 15.435 11.999 -5.229 1.00 0.00 H new ATOM 1274 N GLY A 91 15.721 10.186 -7.583 1.00 0.00 N ATOM 1275 CA GLY A 91 16.132 10.188 -8.975 1.00 0.00 C ATOM 1276 C GLY A 91 16.668 11.535 -9.419 1.00 0.00 C ATOM 1277 O GLY A 91 17.176 11.671 -10.532 1.00 0.00 O ATOM 0 H GLY A 91 16.472 10.013 -6.915 1.00 0.00 H new ATOM 0 HA2 GLY A 91 16.899 9.428 -9.125 1.00 0.00 H new ATOM 0 HA3 GLY A 91 15.283 9.913 -9.602 1.00 0.00 H new ATOM 1281 N GLN A 92 16.554 12.532 -8.548 1.00 0.00 N ATOM 1282 CA GLN A 92 17.030 13.875 -8.858 1.00 0.00 C ATOM 1283 C GLN A 92 17.768 14.479 -7.668 1.00 0.00 C ATOM 1284 O GLN A 92 17.574 14.061 -6.527 1.00 0.00 O ATOM 1285 CB GLN A 92 15.858 14.774 -9.257 1.00 0.00 C ATOM 1286 CG GLN A 92 16.216 15.809 -10.311 1.00 0.00 C ATOM 1287 CD GLN A 92 15.901 15.341 -11.718 1.00 0.00 C ATOM 1288 OE1 GLN A 92 16.408 14.168 -12.080 1.00 0.00 O flip ATOM 1289 NE2 GLN A 92 15.210 16.027 -12.472 1.00 0.00 N flip ATOM 0 H GLN A 92 16.136 12.435 -7.622 1.00 0.00 H new ATOM 0 HA GLN A 92 17.725 13.803 -9.694 1.00 0.00 H new ATOM 0 HB2 GLN A 92 15.045 14.152 -9.632 1.00 0.00 H new ATOM 0 HB3 GLN A 92 15.485 15.285 -8.370 1.00 0.00 H new ATOM 0 HG2 GLN A 92 15.672 16.732 -10.109 1.00 0.00 H new ATOM 0 HG3 GLN A 92 17.278 16.043 -10.239 1.00 0.00 H new ATOM 0 HE21 GLN A 92 14.841 16.922 -12.152 1.00 0.00 H new ATOM 0 HE22 GLN A 92 15.007 15.700 -13.416 1.00 0.00 H new ATOM 1298 N ALA A 93 18.615 15.466 -7.943 1.00 0.00 N ATOM 1299 CA ALA A 93 19.381 16.129 -6.895 1.00 0.00 C ATOM 1300 C ALA A 93 19.921 17.472 -7.376 1.00 0.00 C ATOM 1301 O ALA A 93 19.668 17.886 -8.508 1.00 0.00 O ATOM 1302 CB ALA A 93 20.521 15.236 -6.430 1.00 0.00 C ATOM 0 H ALA A 93 18.788 15.824 -8.882 1.00 0.00 H new ATOM 0 HA ALA A 93 18.714 16.316 -6.054 1.00 0.00 H new ATOM 0 HB1 ALA A 93 21.085 15.744 -5.647 1.00 0.00 H new ATOM 0 HB2 ALA A 93 20.116 14.303 -6.038 1.00 0.00 H new ATOM 0 HB3 ALA A 93 21.181 15.021 -7.271 1.00 0.00 H new ATOM 1308 N LYS A 94 20.665 18.150 -6.509 1.00 0.00 N ATOM 1309 CA LYS A 94 21.242 19.446 -6.844 1.00 0.00 C ATOM 1310 C LYS A 94 22.673 19.291 -7.348 1.00 0.00 C ATOM 1311 O LYS A 94 23.626 19.384 -6.574 1.00 0.00 O ATOM 1312 CB LYS A 94 21.216 20.370 -5.624 1.00 0.00 C ATOM 1313 CG LYS A 94 21.837 19.754 -4.382 1.00 0.00 C ATOM 1314 CD LYS A 94 20.780 19.156 -3.469 1.00 0.00 C ATOM 1315 CE LYS A 94 19.963 20.237 -2.779 1.00 0.00 C ATOM 1316 NZ LYS A 94 18.715 19.690 -2.178 1.00 0.00 N ATOM 0 H LYS A 94 20.883 17.823 -5.568 1.00 0.00 H new ATOM 0 HA LYS A 94 20.642 19.888 -7.639 1.00 0.00 H new ATOM 0 HB2 LYS A 94 21.745 21.292 -5.865 1.00 0.00 H new ATOM 0 HB3 LYS A 94 20.183 20.642 -5.407 1.00 0.00 H new ATOM 0 HG2 LYS A 94 22.547 18.980 -4.674 1.00 0.00 H new ATOM 0 HG3 LYS A 94 22.400 20.514 -3.840 1.00 0.00 H new ATOM 0 HD2 LYS A 94 20.118 18.513 -4.049 1.00 0.00 H new ATOM 0 HD3 LYS A 94 21.259 18.526 -2.719 1.00 0.00 H new ATOM 0 HE2 LYS A 94 20.565 20.707 -2.001 1.00 0.00 H new ATOM 0 HE3 LYS A 94 19.709 21.015 -3.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 94 18.186 20.458 -1.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 94 18.128 19.264 -2.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 94 18.958 18.965 -1.473 1.00 0.00 H new