USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=22 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 -110:sc= -1.25 USER MOD Set 1.2: A 51 CYS SG : rot -124:sc= 0.883 USER MOD Set 1.3: A 70 CYS SG : rot 151:sc= -0.461 USER MOD Set 1.4: A 73 CYS SG : rot -56:sc= 1.11 USER MOD Set 2.1: A 39 ASN : amide:sc= 0 X(o=0.25,f=-0.22) USER MOD Set 2.2: A 43 THR OG1 : rot -43:sc= 0.249 USER MOD Set 3.1: A 31 CYS SG : rot 60:sc= -0.282 USER MOD Set 3.2: A 34 CYS SG : rot -60:sc= 2.17 USER MOD Set 3.3: A 84 CYS SG : rot 142:sc= -4.49! USER MOD Set 3.4: A 87 CYS SG : rot -138:sc= 1.1 USER MOD Single : A 28 MET CE :methyl -151:sc= -4.32! (180deg=-6.15!) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ -155:sc= -0.15 (180deg=-0.692) 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=-0.027) USER MOD Single : A 49 HIS : no HD1:sc= -0.528 X(o=-0.53,f=-0.083) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= -0.799 USER MOD Single : A 56 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 0.0043 K(o=0.0043,f=-0.6) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl -167:sc= -0.0661 (180deg=-0.092) 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 5:sc= 0.158 USER MOD Single : A 82 SER OG : rot 180:sc= 0 USER MOD Single : A 92 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 94 LYS NZ :NH3+ -138:sc= -0.0912 (180deg=-1.1) USER MOD ----------------------------------------------------------------- ATOM 381 N MET A 28 19.672 22.398 -9.296 1.00 0.00 N ATOM 382 CA MET A 28 19.704 20.964 -9.034 1.00 0.00 C ATOM 383 C MET A 28 19.526 20.171 -10.326 1.00 0.00 C ATOM 384 O MET A 28 18.513 20.305 -11.012 1.00 0.00 O ATOM 385 CB MET A 28 18.611 20.582 -8.033 1.00 0.00 C ATOM 386 CG MET A 28 17.224 21.050 -8.440 1.00 0.00 C ATOM 387 SD MET A 28 15.922 19.938 -7.873 1.00 0.00 S ATOM 388 CE MET A 28 16.588 18.353 -8.376 1.00 0.00 C ATOM 0 HA MET A 28 20.678 20.719 -8.609 1.00 0.00 H new ATOM 0 HB2 MET A 28 18.600 19.498 -7.916 1.00 0.00 H new ATOM 0 HB3 MET A 28 18.857 21.006 -7.059 1.00 0.00 H new ATOM 0 HG2 MET A 28 17.047 22.046 -8.035 1.00 0.00 H new ATOM 0 HG3 MET A 28 17.177 21.134 -9.526 1.00 0.00 H new ATOM 0 HE1 MET A 28 15.770 17.663 -8.582 1.00 0.00 H new ATOM 0 HE2 MET A 28 17.191 18.480 -9.275 1.00 0.00 H new ATOM 0 HE3 MET A 28 17.210 17.949 -7.577 1.00 0.00 H new ATOM 398 N ASP A 29 20.516 19.347 -10.650 1.00 0.00 N ATOM 399 CA ASP A 29 20.468 18.533 -11.858 1.00 0.00 C ATOM 400 C ASP A 29 20.364 17.051 -11.511 1.00 0.00 C ATOM 401 O ASP A 29 20.147 16.686 -10.355 1.00 0.00 O ATOM 402 CB ASP A 29 21.709 18.783 -12.717 1.00 0.00 C ATOM 403 CG ASP A 29 21.422 18.658 -14.200 1.00 0.00 C ATOM 404 OD1 ASP A 29 21.491 17.527 -14.724 1.00 0.00 O ATOM 405 OD2 ASP A 29 21.129 19.692 -14.837 1.00 0.00 O ATOM 0 H ASP A 29 21.362 19.225 -10.093 1.00 0.00 H new ATOM 0 HA ASP A 29 19.581 18.818 -12.424 1.00 0.00 H new ATOM 0 HB2 ASP A 29 22.097 19.780 -12.508 1.00 0.00 H new ATOM 0 HB3 ASP A 29 22.488 18.073 -12.440 1.00 0.00 H new ATOM 410 N THR A 30 20.521 16.199 -12.520 1.00 0.00 N ATOM 411 CA THR A 30 20.442 14.758 -12.323 1.00 0.00 C ATOM 412 C THR A 30 21.463 14.287 -11.293 1.00 0.00 C ATOM 413 O THR A 30 22.622 14.703 -11.319 1.00 0.00 O ATOM 414 CB THR A 30 20.672 13.997 -13.642 1.00 0.00 C ATOM 415 OG1 THR A 30 19.874 14.570 -14.684 1.00 0.00 O ATOM 416 CG2 THR A 30 20.327 12.524 -13.484 1.00 0.00 C ATOM 0 H THR A 30 20.704 16.483 -13.482 1.00 0.00 H new ATOM 0 HA THR A 30 19.437 14.544 -11.959 1.00 0.00 H new ATOM 0 HB THR A 30 21.726 14.081 -13.905 1.00 0.00 H new ATOM 0 HG1 THR A 30 20.027 14.082 -15.520 1.00 0.00 H new ATOM 0 HG21 THR A 30 20.497 12.007 -14.428 1.00 0.00 H new ATOM 0 HG22 THR A 30 20.957 12.084 -12.711 1.00 0.00 H new ATOM 0 HG23 THR A 30 19.280 12.424 -13.200 1.00 0.00 H new ATOM 424 N CYS A 31 21.027 13.418 -10.389 1.00 0.00 N ATOM 425 CA CYS A 31 21.903 12.890 -9.350 1.00 0.00 C ATOM 426 C CYS A 31 23.190 12.335 -9.954 1.00 0.00 C ATOM 427 O CYS A 31 23.249 12.038 -11.146 1.00 0.00 O ATOM 428 CB CYS A 31 21.186 11.796 -8.556 1.00 0.00 C ATOM 429 SG CYS A 31 22.159 11.122 -7.171 1.00 0.00 S ATOM 0 H CYS A 31 20.071 13.064 -10.354 1.00 0.00 H new ATOM 0 HA CYS A 31 22.161 13.708 -8.677 1.00 0.00 H new ATOM 0 HB2 CYS A 31 20.251 12.198 -8.167 1.00 0.00 H new ATOM 0 HB3 CYS A 31 20.926 10.982 -9.233 1.00 0.00 H new ATOM 0 HG CYS A 31 22.445 12.077 -6.336 1.00 0.00 H new ATOM 434 N GLU A 32 24.217 12.199 -9.121 1.00 0.00 N ATOM 435 CA GLU A 32 25.503 11.681 -9.573 1.00 0.00 C ATOM 436 C GLU A 32 25.776 10.305 -8.973 1.00 0.00 C ATOM 437 O GLU A 32 26.414 9.458 -9.600 1.00 0.00 O ATOM 438 CB GLU A 32 26.628 12.646 -9.195 1.00 0.00 C ATOM 439 CG GLU A 32 26.430 14.053 -9.734 1.00 0.00 C ATOM 440 CD GLU A 32 26.994 14.227 -11.131 1.00 0.00 C ATOM 441 OE1 GLU A 32 28.090 13.692 -11.399 1.00 0.00 O ATOM 442 OE2 GLU A 32 26.339 14.899 -11.956 1.00 0.00 O ATOM 0 H GLU A 32 24.184 12.440 -8.130 1.00 0.00 H new ATOM 0 HA GLU A 32 25.466 11.585 -10.658 1.00 0.00 H new ATOM 0 HB2 GLU A 32 26.708 12.690 -8.109 1.00 0.00 H new ATOM 0 HB3 GLU A 32 27.573 12.253 -9.568 1.00 0.00 H new ATOM 0 HG2 GLU A 32 25.366 14.288 -9.744 1.00 0.00 H new ATOM 0 HG3 GLU A 32 26.907 14.766 -9.062 1.00 0.00 H new ATOM 449 N ARG A 33 25.289 10.089 -7.756 1.00 0.00 N ATOM 450 CA ARG A 33 25.482 8.817 -7.070 1.00 0.00 C ATOM 451 C ARG A 33 24.750 7.692 -7.796 1.00 0.00 C ATOM 452 O ARG A 33 25.326 6.640 -8.075 1.00 0.00 O ATOM 453 CB ARG A 33 24.988 8.912 -5.625 1.00 0.00 C ATOM 454 CG ARG A 33 25.531 7.816 -4.723 1.00 0.00 C ATOM 455 CD ARG A 33 25.599 8.270 -3.273 1.00 0.00 C ATOM 456 NE ARG A 33 26.367 7.344 -2.445 1.00 0.00 N ATOM 457 CZ ARG A 33 27.694 7.328 -2.397 1.00 0.00 C ATOM 458 NH1 ARG A 33 28.397 8.184 -3.126 1.00 0.00 N ATOM 459 NH2 ARG A 33 28.320 6.455 -1.618 1.00 0.00 N ATOM 0 H ARG A 33 24.758 10.778 -7.224 1.00 0.00 H new ATOM 0 HA ARG A 33 26.549 8.592 -7.068 1.00 0.00 H new ATOM 0 HB2 ARG A 33 25.272 9.882 -5.216 1.00 0.00 H new ATOM 0 HB3 ARG A 33 23.899 8.870 -5.619 1.00 0.00 H new ATOM 0 HG2 ARG A 33 24.897 6.933 -4.799 1.00 0.00 H new ATOM 0 HG3 ARG A 33 26.525 7.524 -5.061 1.00 0.00 H new ATOM 0 HD2 ARG A 33 26.051 9.261 -3.224 1.00 0.00 H new ATOM 0 HD3 ARG A 33 24.589 8.361 -2.874 1.00 0.00 H new ATOM 0 HE ARG A 33 25.856 6.673 -1.872 1.00 0.00 H new ATOM 0 HH11 ARG A 33 27.919 8.857 -3.725 1.00 0.00 H new ATOM 0 HH12 ARG A 33 29.416 8.170 -3.087 1.00 0.00 H new ATOM 0 HH21 ARG A 33 27.782 5.796 -1.056 1.00 0.00 H new ATOM 0 HH22 ARG A 33 29.339 6.443 -1.582 1.00 0.00 H new ATOM 473 N CYS A 34 23.476 7.920 -8.098 1.00 0.00 N ATOM 474 CA CYS A 34 22.664 6.927 -8.790 1.00 0.00 C ATOM 475 C CYS A 34 22.581 7.235 -10.282 1.00 0.00 C ATOM 476 O CYS A 34 22.112 6.416 -11.071 1.00 0.00 O ATOM 477 CB CYS A 34 21.258 6.879 -8.189 1.00 0.00 C ATOM 478 SG CYS A 34 20.323 8.433 -8.359 1.00 0.00 S ATOM 0 H CYS A 34 22.984 8.785 -7.874 1.00 0.00 H new ATOM 0 HA CYS A 34 23.139 5.954 -8.664 1.00 0.00 H new ATOM 0 HB2 CYS A 34 20.697 6.076 -8.667 1.00 0.00 H new ATOM 0 HB3 CYS A 34 21.335 6.628 -7.131 1.00 0.00 H new ATOM 0 HG CYS A 34 20.960 9.391 -7.754 1.00 0.00 H new ATOM 483 N ASN A 35 23.041 8.423 -10.661 1.00 0.00 N ATOM 484 CA ASN A 35 23.019 8.841 -12.059 1.00 0.00 C ATOM 485 C ASN A 35 21.588 8.914 -12.582 1.00 0.00 C ATOM 486 O ASN A 35 21.312 8.535 -13.719 1.00 0.00 O ATOM 487 CB ASN A 35 23.838 7.873 -12.915 1.00 0.00 C ATOM 488 CG ASN A 35 25.327 7.984 -12.650 1.00 0.00 C ATOM 489 OD1 ASN A 35 25.944 7.064 -12.111 1.00 0.00 O ATOM 490 ND2 ASN A 35 25.912 9.115 -13.027 1.00 0.00 N ATOM 0 H ASN A 35 23.433 9.113 -10.020 1.00 0.00 H new ATOM 0 HA ASN A 35 23.461 9.835 -12.122 1.00 0.00 H new ATOM 0 HB2 ASN A 35 23.512 6.852 -12.717 1.00 0.00 H new ATOM 0 HB3 ASN A 35 23.644 8.071 -13.969 1.00 0.00 H new ATOM 0 HD21 ASN A 35 26.912 9.248 -12.873 1.00 0.00 H new ATOM 0 HD22 ASN A 35 25.362 9.851 -13.470 1.00 0.00 H new ATOM 497 N GLY A 36 20.681 9.406 -11.743 1.00 0.00 N ATOM 498 CA GLY A 36 19.290 9.521 -12.138 1.00 0.00 C ATOM 499 C GLY A 36 18.588 8.178 -12.187 1.00 0.00 C ATOM 500 O GLY A 36 17.664 7.980 -12.976 1.00 0.00 O ATOM 0 H GLY A 36 20.885 9.727 -10.797 1.00 0.00 H new ATOM 0 HA2 GLY A 36 18.769 10.174 -11.438 1.00 0.00 H new ATOM 0 HA3 GLY A 36 19.232 9.994 -13.118 1.00 0.00 H new ATOM 504 N LYS A 37 19.028 7.252 -11.343 1.00 0.00 N ATOM 505 CA LYS A 37 18.437 5.920 -11.292 1.00 0.00 C ATOM 506 C LYS A 37 17.463 5.801 -10.124 1.00 0.00 C ATOM 507 O LYS A 37 16.321 5.379 -10.297 1.00 0.00 O ATOM 508 CB LYS A 37 19.532 4.858 -11.167 1.00 0.00 C ATOM 509 CG LYS A 37 20.441 4.776 -12.380 1.00 0.00 C ATOM 510 CD LYS A 37 19.827 3.926 -13.481 1.00 0.00 C ATOM 511 CE LYS A 37 19.978 2.441 -13.189 1.00 0.00 C ATOM 512 NZ LYS A 37 21.347 1.950 -13.510 1.00 0.00 N ATOM 0 H LYS A 37 19.793 7.399 -10.684 1.00 0.00 H new ATOM 0 HA LYS A 37 17.887 5.758 -12.219 1.00 0.00 H new ATOM 0 HB2 LYS A 37 20.136 5.073 -10.285 1.00 0.00 H new ATOM 0 HB3 LYS A 37 19.067 3.886 -11.006 1.00 0.00 H new ATOM 0 HG2 LYS A 37 20.635 5.779 -12.759 1.00 0.00 H new ATOM 0 HG3 LYS A 37 21.403 4.355 -12.087 1.00 0.00 H new ATOM 0 HD2 LYS A 37 18.770 4.172 -13.585 1.00 0.00 H new ATOM 0 HD3 LYS A 37 20.304 4.161 -14.432 1.00 0.00 H new ATOM 0 HE2 LYS A 37 19.762 2.254 -12.137 1.00 0.00 H new ATOM 0 HE3 LYS A 37 19.245 1.880 -13.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 21.410 0.934 -13.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 21.544 2.105 -14.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 22.044 2.467 -12.938 1.00 0.00 H new ATOM 526 N GLY A 38 17.923 6.178 -8.935 1.00 0.00 N ATOM 527 CA GLY A 38 17.079 6.107 -7.757 1.00 0.00 C ATOM 528 C GLY A 38 17.501 5.005 -6.806 1.00 0.00 C ATOM 529 O GLY A 38 16.682 4.475 -6.057 1.00 0.00 O ATOM 0 H GLY A 38 18.865 6.531 -8.767 1.00 0.00 H new ATOM 0 HA2 GLY A 38 17.108 7.064 -7.235 1.00 0.00 H new ATOM 0 HA3 GLY A 38 16.046 5.942 -8.064 1.00 0.00 H new ATOM 533 N ASN A 39 18.784 4.658 -6.837 1.00 0.00 N ATOM 534 CA ASN A 39 19.313 3.609 -5.973 1.00 0.00 C ATOM 535 C ASN A 39 20.833 3.702 -5.874 1.00 0.00 C ATOM 536 O ASN A 39 21.482 4.326 -6.712 1.00 0.00 O ATOM 537 CB ASN A 39 18.908 2.232 -6.501 1.00 0.00 C ATOM 538 CG ASN A 39 19.687 1.836 -7.741 1.00 0.00 C ATOM 539 OD1 ASN A 39 19.618 2.506 -8.771 1.00 0.00 O ATOM 540 ND2 ASN A 39 20.433 0.741 -7.646 1.00 0.00 N ATOM 0 H ASN A 39 19.476 5.088 -7.451 1.00 0.00 H new ATOM 0 HA ASN A 39 18.892 3.746 -4.977 1.00 0.00 H new ATOM 0 HB2 ASN A 39 19.067 1.486 -5.722 1.00 0.00 H new ATOM 0 HB3 ASN A 39 17.842 2.233 -6.730 1.00 0.00 H new ATOM 0 HD21 ASN A 39 20.979 0.425 -8.447 1.00 0.00 H new ATOM 0 HD22 ASN A 39 20.460 0.217 -6.772 1.00 0.00 H new ATOM 547 N GLU A 40 21.392 3.075 -4.844 1.00 0.00 N ATOM 548 CA GLU A 40 22.836 3.087 -4.635 1.00 0.00 C ATOM 549 C GLU A 40 23.557 2.393 -5.787 1.00 0.00 C ATOM 550 O GLU A 40 23.163 1.320 -6.244 1.00 0.00 O ATOM 551 CB GLU A 40 23.188 2.403 -3.313 1.00 0.00 C ATOM 552 CG GLU A 40 23.254 3.359 -2.133 1.00 0.00 C ATOM 553 CD GLU A 40 24.610 4.022 -1.994 1.00 0.00 C ATOM 554 OE1 GLU A 40 25.600 3.460 -2.507 1.00 0.00 O ATOM 555 OE2 GLU A 40 24.682 5.103 -1.373 1.00 0.00 O ATOM 0 H GLU A 40 20.868 2.553 -4.142 1.00 0.00 H new ATOM 0 HA GLU A 40 23.164 4.126 -4.596 1.00 0.00 H new ATOM 0 HB2 GLU A 40 22.447 1.631 -3.104 1.00 0.00 H new ATOM 0 HB3 GLU A 40 24.150 1.901 -3.418 1.00 0.00 H new ATOM 0 HG2 GLU A 40 22.489 4.127 -2.249 1.00 0.00 H new ATOM 0 HG3 GLU A 40 23.024 2.815 -1.217 1.00 0.00 H new ATOM 562 N PRO A 41 24.641 3.020 -6.269 1.00 0.00 N ATOM 563 CA PRO A 41 25.441 2.481 -7.373 1.00 0.00 C ATOM 564 C PRO A 41 26.221 1.235 -6.970 1.00 0.00 C ATOM 565 O PRO A 41 26.996 0.694 -7.757 1.00 0.00 O ATOM 566 CB PRO A 41 26.400 3.627 -7.707 1.00 0.00 C ATOM 567 CG PRO A 41 26.510 4.410 -6.445 1.00 0.00 C ATOM 568 CD PRO A 41 25.169 4.302 -5.773 1.00 0.00 C ATOM 0 HA PRO A 41 24.819 2.168 -8.212 1.00 0.00 H new ATOM 0 HB2 PRO A 41 27.372 3.250 -8.025 1.00 0.00 H new ATOM 0 HB3 PRO A 41 26.015 4.241 -8.521 1.00 0.00 H new ATOM 0 HG2 PRO A 41 27.299 4.013 -5.807 1.00 0.00 H new ATOM 0 HG3 PRO A 41 26.760 5.451 -6.652 1.00 0.00 H new ATOM 0 HD2 PRO A 41 25.262 4.305 -4.687 1.00 0.00 H new ATOM 0 HD3 PRO A 41 24.518 5.135 -6.039 1.00 0.00 H new ATOM 576 N GLY A 42 26.009 0.782 -5.738 1.00 0.00 N ATOM 577 CA GLY A 42 26.699 -0.399 -5.252 1.00 0.00 C ATOM 578 C GLY A 42 25.750 -1.425 -4.666 1.00 0.00 C ATOM 579 O GLY A 42 26.164 -2.306 -3.912 1.00 0.00 O ATOM 0 H GLY A 42 25.372 1.212 -5.068 1.00 0.00 H new ATOM 0 HA2 GLY A 42 27.258 -0.852 -6.071 1.00 0.00 H new ATOM 0 HA3 GLY A 42 27.425 -0.106 -4.494 1.00 0.00 H new ATOM 583 N THR A 43 24.471 -1.311 -5.010 1.00 0.00 N ATOM 584 CA THR A 43 23.460 -2.234 -4.511 1.00 0.00 C ATOM 585 C THR A 43 22.823 -3.022 -5.650 1.00 0.00 C ATOM 586 O THR A 43 23.081 -2.754 -6.824 1.00 0.00 O ATOM 587 CB THR A 43 22.355 -1.492 -3.735 1.00 0.00 C ATOM 588 OG1 THR A 43 21.884 -0.377 -4.500 1.00 0.00 O ATOM 589 CG2 THR A 43 22.872 -1.007 -2.389 1.00 0.00 C ATOM 0 H THR A 43 24.111 -0.588 -5.633 1.00 0.00 H new ATOM 0 HA THR A 43 23.968 -2.923 -3.836 1.00 0.00 H new ATOM 0 HB THR A 43 21.533 -2.187 -3.562 1.00 0.00 H new ATOM 0 HG1 THR A 43 22.646 0.087 -4.905 1.00 0.00 H new ATOM 0 HG21 THR A 43 22.074 -0.486 -1.859 1.00 0.00 H new ATOM 0 HG22 THR A 43 23.203 -1.860 -1.798 1.00 0.00 H new ATOM 0 HG23 THR A 43 23.709 -0.326 -2.545 1.00 0.00 H new ATOM 597 N LYS A 44 21.989 -3.994 -5.298 1.00 0.00 N ATOM 598 CA LYS A 44 21.313 -4.820 -6.291 1.00 0.00 C ATOM 599 C LYS A 44 19.872 -4.362 -6.490 1.00 0.00 C ATOM 600 O LYS A 44 19.405 -3.440 -5.820 1.00 0.00 O ATOM 601 CB LYS A 44 21.337 -6.290 -5.864 1.00 0.00 C ATOM 602 CG LYS A 44 22.564 -7.043 -6.347 1.00 0.00 C ATOM 603 CD LYS A 44 22.639 -8.434 -5.740 1.00 0.00 C ATOM 604 CE LYS A 44 23.328 -8.415 -4.384 1.00 0.00 C ATOM 605 NZ LYS A 44 24.743 -7.962 -4.488 1.00 0.00 N ATOM 0 H LYS A 44 21.765 -4.229 -4.331 1.00 0.00 H new ATOM 0 HA LYS A 44 21.844 -4.714 -7.237 1.00 0.00 H new ATOM 0 HB2 LYS A 44 21.292 -6.345 -4.776 1.00 0.00 H new ATOM 0 HB3 LYS A 44 20.444 -6.785 -6.245 1.00 0.00 H new ATOM 0 HG2 LYS A 44 22.540 -7.120 -7.434 1.00 0.00 H new ATOM 0 HG3 LYS A 44 23.462 -6.483 -6.087 1.00 0.00 H new ATOM 0 HD2 LYS A 44 21.633 -8.840 -5.632 1.00 0.00 H new ATOM 0 HD3 LYS A 44 23.180 -9.098 -6.415 1.00 0.00 H new ATOM 0 HE2 LYS A 44 22.784 -7.754 -3.709 1.00 0.00 H new ATOM 0 HE3 LYS A 44 23.297 -9.413 -3.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 25.290 -8.345 -3.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 25.151 -8.301 -5.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 24.777 -6.923 -4.464 1.00 0.00 H new ATOM 619 N VAL A 45 19.171 -5.011 -7.414 1.00 0.00 N ATOM 620 CA VAL A 45 17.782 -4.672 -7.699 1.00 0.00 C ATOM 621 C VAL A 45 16.975 -5.914 -8.058 1.00 0.00 C ATOM 622 O VAL A 45 17.484 -6.832 -8.701 1.00 0.00 O ATOM 623 CB VAL A 45 17.678 -3.655 -8.851 1.00 0.00 C ATOM 624 CG1 VAL A 45 16.224 -3.299 -9.120 1.00 0.00 C ATOM 625 CG2 VAL A 45 18.491 -2.408 -8.535 1.00 0.00 C ATOM 0 H VAL A 45 19.543 -5.775 -7.978 1.00 0.00 H new ATOM 0 HA VAL A 45 17.373 -4.227 -6.792 1.00 0.00 H new ATOM 0 HB VAL A 45 18.088 -4.110 -9.753 1.00 0.00 H new ATOM 0 HG11 VAL A 45 16.171 -2.579 -9.937 1.00 0.00 H new ATOM 0 HG12 VAL A 45 15.673 -4.199 -9.393 1.00 0.00 H new ATOM 0 HG13 VAL A 45 15.784 -2.863 -8.223 1.00 0.00 H new ATOM 0 HG21 VAL A 45 18.406 -1.700 -9.359 1.00 0.00 H new ATOM 0 HG22 VAL A 45 18.113 -1.949 -7.622 1.00 0.00 H new ATOM 0 HG23 VAL A 45 19.537 -2.681 -8.397 1.00 0.00 H new ATOM 635 N GLN A 46 15.714 -5.936 -7.638 1.00 0.00 N ATOM 636 CA GLN A 46 14.836 -7.066 -7.916 1.00 0.00 C ATOM 637 C GLN A 46 13.762 -6.686 -8.929 1.00 0.00 C ATOM 638 O GLN A 46 13.302 -5.544 -8.962 1.00 0.00 O ATOM 639 CB GLN A 46 14.183 -7.562 -6.624 1.00 0.00 C ATOM 640 CG GLN A 46 15.178 -8.089 -5.603 1.00 0.00 C ATOM 641 CD GLN A 46 14.582 -9.152 -4.703 1.00 0.00 C ATOM 642 OE1 GLN A 46 14.995 -10.312 -4.733 1.00 0.00 O ATOM 643 NE2 GLN A 46 13.604 -8.763 -3.893 1.00 0.00 N ATOM 0 H GLN A 46 15.278 -5.184 -7.104 1.00 0.00 H new ATOM 0 HA GLN A 46 15.441 -7.867 -8.340 1.00 0.00 H new ATOM 0 HB2 GLN A 46 13.615 -6.746 -6.178 1.00 0.00 H new ATOM 0 HB3 GLN A 46 13.471 -8.351 -6.866 1.00 0.00 H new ATOM 0 HG2 GLN A 46 16.042 -8.502 -6.123 1.00 0.00 H new ATOM 0 HG3 GLN A 46 15.539 -7.261 -4.992 1.00 0.00 H new ATOM 0 HE21 GLN A 46 13.292 -7.792 -3.900 1.00 0.00 H new ATOM 0 HE22 GLN A 46 13.165 -9.435 -3.264 1.00 0.00 H new ATOM 652 N HIS A 47 13.366 -7.649 -9.755 1.00 0.00 N ATOM 653 CA HIS A 47 12.345 -7.415 -10.770 1.00 0.00 C ATOM 654 C HIS A 47 10.963 -7.300 -10.134 1.00 0.00 C ATOM 655 O HIS A 47 10.617 -8.065 -9.233 1.00 0.00 O ATOM 656 CB HIS A 47 12.353 -8.543 -11.802 1.00 0.00 C ATOM 657 CG HIS A 47 11.575 -8.227 -13.042 1.00 0.00 C ATOM 658 ND1 HIS A 47 11.869 -7.158 -13.863 1.00 0.00 N ATOM 659 CD2 HIS A 47 10.509 -8.846 -13.601 1.00 0.00 C ATOM 660 CE1 HIS A 47 11.017 -7.133 -14.872 1.00 0.00 C ATOM 661 NE2 HIS A 47 10.181 -8.147 -14.736 1.00 0.00 N ATOM 0 H HIS A 47 13.737 -8.599 -9.741 1.00 0.00 H new ATOM 0 HA HIS A 47 12.574 -6.474 -11.270 1.00 0.00 H new ATOM 0 HB2 HIS A 47 13.384 -8.765 -12.077 1.00 0.00 H new ATOM 0 HB3 HIS A 47 11.943 -9.444 -11.346 1.00 0.00 H new ATOM 0 HD2 HIS A 47 10.009 -9.726 -13.224 1.00 0.00 H new ATOM 0 HE1 HIS A 47 11.006 -6.407 -15.672 1.00 0.00 H new ATOM 0 HE2 HIS A 47 9.416 -8.374 -15.371 1.00 0.00 H new ATOM 669 N CYS A 48 10.177 -6.338 -10.608 1.00 0.00 N ATOM 670 CA CYS A 48 8.834 -6.122 -10.085 1.00 0.00 C ATOM 671 C CYS A 48 7.795 -6.846 -10.937 1.00 0.00 C ATOM 672 O CYS A 48 7.871 -6.838 -12.167 1.00 0.00 O ATOM 673 CB CYS A 48 8.518 -4.626 -10.038 1.00 0.00 C ATOM 674 SG CYS A 48 6.894 -4.232 -9.312 1.00 0.00 S ATOM 0 H CYS A 48 10.448 -5.696 -11.353 1.00 0.00 H new ATOM 0 HA CYS A 48 8.795 -6.527 -9.074 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.294 -4.120 -9.463 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.558 -4.225 -11.051 1.00 0.00 H new ATOM 0 HG CYS A 48 6.097 -3.797 -10.242 1.00 0.00 H new ATOM 679 N HIS A 49 6.826 -7.470 -10.276 1.00 0.00 N ATOM 680 CA HIS A 49 5.771 -8.198 -10.972 1.00 0.00 C ATOM 681 C HIS A 49 4.565 -7.298 -11.224 1.00 0.00 C ATOM 682 O HIS A 49 3.971 -7.327 -12.302 1.00 0.00 O ATOM 683 CB HIS A 49 5.348 -9.423 -10.162 1.00 0.00 C ATOM 684 CG HIS A 49 6.485 -10.334 -9.815 1.00 0.00 C ATOM 685 ND1 HIS A 49 6.561 -11.641 -10.246 1.00 0.00 N ATOM 686 CD2 HIS A 49 7.597 -10.118 -9.075 1.00 0.00 C ATOM 687 CE1 HIS A 49 7.670 -12.191 -9.784 1.00 0.00 C ATOM 688 NE2 HIS A 49 8.317 -11.288 -9.071 1.00 0.00 N ATOM 0 H HIS A 49 6.749 -7.486 -9.259 1.00 0.00 H new ATOM 0 HA HIS A 49 6.164 -8.526 -11.934 1.00 0.00 H new ATOM 0 HB2 HIS A 49 4.865 -9.091 -9.243 1.00 0.00 H new ATOM 0 HB3 HIS A 49 4.604 -9.983 -10.728 1.00 0.00 H new ATOM 0 HD2 HIS A 49 7.868 -9.197 -8.580 1.00 0.00 H new ATOM 0 HE1 HIS A 49 7.992 -13.207 -9.960 1.00 0.00 H new ATOM 0 HE2 HIS A 49 9.207 -11.435 -8.595 1.00 0.00 H new ATOM 696 N TYR A 50 4.208 -6.501 -10.223 1.00 0.00 N ATOM 697 CA TYR A 50 3.071 -5.595 -10.335 1.00 0.00 C ATOM 698 C TYR A 50 2.934 -5.067 -11.759 1.00 0.00 C ATOM 699 O TYR A 50 1.904 -5.254 -12.407 1.00 0.00 O ATOM 700 CB TYR A 50 3.224 -4.428 -9.358 1.00 0.00 C ATOM 701 CG TYR A 50 2.569 -4.671 -8.017 1.00 0.00 C ATOM 702 CD1 TYR A 50 2.812 -5.839 -7.305 1.00 0.00 C ATOM 703 CD2 TYR A 50 1.708 -3.733 -7.462 1.00 0.00 C ATOM 704 CE1 TYR A 50 2.215 -6.066 -6.080 1.00 0.00 C ATOM 705 CE2 TYR A 50 1.108 -3.950 -6.237 1.00 0.00 C ATOM 706 CZ TYR A 50 1.365 -5.118 -5.550 1.00 0.00 C ATOM 707 OH TYR A 50 0.768 -5.339 -4.330 1.00 0.00 O ATOM 0 H TYR A 50 4.690 -6.464 -9.325 1.00 0.00 H new ATOM 0 HA TYR A 50 2.168 -6.153 -10.086 1.00 0.00 H new ATOM 0 HB2 TYR A 50 4.285 -4.231 -9.204 1.00 0.00 H new ATOM 0 HB3 TYR A 50 2.795 -3.532 -9.806 1.00 0.00 H new ATOM 0 HD1 TYR A 50 3.479 -6.582 -7.716 1.00 0.00 H new ATOM 0 HD2 TYR A 50 1.504 -2.818 -7.998 1.00 0.00 H new ATOM 0 HE1 TYR A 50 2.413 -6.980 -5.541 1.00 0.00 H new ATOM 0 HE2 TYR A 50 0.442 -3.210 -5.820 1.00 0.00 H new ATOM 0 HH TYR A 50 0.200 -4.574 -4.100 1.00 0.00 H new ATOM 717 N CYS A 51 3.980 -4.405 -12.241 1.00 0.00 N ATOM 718 CA CYS A 51 3.979 -3.848 -13.588 1.00 0.00 C ATOM 719 C CYS A 51 4.712 -4.770 -14.559 1.00 0.00 C ATOM 720 O CYS A 51 4.284 -4.957 -15.697 1.00 0.00 O ATOM 721 CB CYS A 51 4.632 -2.464 -13.591 1.00 0.00 C ATOM 722 SG CYS A 51 6.246 -2.401 -12.748 1.00 0.00 S ATOM 0 H CYS A 51 4.840 -4.241 -11.718 1.00 0.00 H new ATOM 0 HA CYS A 51 2.943 -3.755 -13.914 1.00 0.00 H new ATOM 0 HB2 CYS A 51 4.760 -2.137 -14.623 1.00 0.00 H new ATOM 0 HB3 CYS A 51 3.957 -1.754 -13.113 1.00 0.00 H new ATOM 0 HG CYS A 51 6.211 -1.502 -11.810 1.00 0.00 H new ATOM 727 N GLY A 52 5.819 -5.345 -14.099 1.00 0.00 N ATOM 728 CA GLY A 52 6.594 -6.240 -14.938 1.00 0.00 C ATOM 729 C GLY A 52 7.689 -5.520 -15.699 1.00 0.00 C ATOM 730 O GLY A 52 8.244 -6.055 -16.657 1.00 0.00 O ATOM 0 H GLY A 52 6.193 -5.207 -13.160 1.00 0.00 H new ATOM 0 HA2 GLY A 52 7.038 -7.019 -14.319 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.930 -6.736 -15.646 1.00 0.00 H new ATOM 734 N GLY A 53 8.000 -4.300 -15.272 1.00 0.00 N ATOM 735 CA GLY A 53 9.034 -3.524 -15.932 1.00 0.00 C ATOM 736 C GLY A 53 8.464 -2.420 -16.801 1.00 0.00 C ATOM 737 O GLY A 53 9.045 -2.066 -17.827 1.00 0.00 O ATOM 0 H GLY A 53 7.555 -3.835 -14.481 1.00 0.00 H new ATOM 0 HA2 GLY A 53 9.692 -3.088 -15.181 1.00 0.00 H new ATOM 0 HA3 GLY A 53 9.645 -4.186 -16.545 1.00 0.00 H new ATOM 741 N SER A 54 7.322 -1.876 -16.392 1.00 0.00 N ATOM 742 CA SER A 54 6.671 -0.810 -17.144 1.00 0.00 C ATOM 743 C SER A 54 6.417 0.404 -16.255 1.00 0.00 C ATOM 744 O SER A 54 6.329 1.533 -16.738 1.00 0.00 O ATOM 745 CB SER A 54 5.351 -1.308 -17.736 1.00 0.00 C ATOM 746 OG SER A 54 4.353 -1.420 -16.735 1.00 0.00 O ATOM 0 H SER A 54 6.829 -2.156 -15.544 1.00 0.00 H new ATOM 0 HA SER A 54 7.335 -0.512 -17.955 1.00 0.00 H new ATOM 0 HB2 SER A 54 5.015 -0.621 -18.513 1.00 0.00 H new ATOM 0 HB3 SER A 54 5.504 -2.277 -18.211 1.00 0.00 H new ATOM 0 HG SER A 54 3.519 -1.738 -17.139 1.00 0.00 H new ATOM 752 N GLY A 55 6.300 0.163 -14.953 1.00 0.00 N ATOM 753 CA GLY A 55 6.057 1.245 -14.017 1.00 0.00 C ATOM 754 C GLY A 55 4.593 1.630 -13.943 1.00 0.00 C ATOM 755 O GLY A 55 4.260 2.781 -13.662 1.00 0.00 O ATOM 0 H GLY A 55 6.369 -0.762 -14.530 1.00 0.00 H new ATOM 0 HA2 GLY A 55 6.402 0.949 -13.026 1.00 0.00 H new ATOM 0 HA3 GLY A 55 6.644 2.115 -14.312 1.00 0.00 H new ATOM 759 N MET A 56 3.715 0.665 -14.197 1.00 0.00 N ATOM 760 CA MET A 56 2.278 0.909 -14.158 1.00 0.00 C ATOM 761 C MET A 56 1.540 -0.282 -13.555 1.00 0.00 C ATOM 762 O MET A 56 1.838 -1.433 -13.873 1.00 0.00 O ATOM 763 CB MET A 56 1.749 1.193 -15.565 1.00 0.00 C ATOM 764 CG MET A 56 0.239 1.362 -15.624 1.00 0.00 C ATOM 765 SD MET A 56 -0.285 2.463 -16.952 1.00 0.00 S ATOM 766 CE MET A 56 -0.595 3.972 -16.039 1.00 0.00 C ATOM 0 H MET A 56 3.974 -0.293 -14.432 1.00 0.00 H new ATOM 0 HA MET A 56 2.100 1.780 -13.528 1.00 0.00 H new ATOM 0 HB2 MET A 56 2.223 2.097 -15.947 1.00 0.00 H new ATOM 0 HB3 MET A 56 2.041 0.377 -16.226 1.00 0.00 H new ATOM 0 HG2 MET A 56 -0.227 0.386 -15.761 1.00 0.00 H new ATOM 0 HG3 MET A 56 -0.116 1.754 -14.671 1.00 0.00 H new ATOM 0 HE1 MET A 56 -0.928 4.751 -16.725 1.00 0.00 H new ATOM 0 HE2 MET A 56 -1.368 3.793 -15.291 1.00 0.00 H new ATOM 0 HE3 MET A 56 0.322 4.292 -15.544 1.00 0.00 H new ATOM 776 N GLU A 57 0.578 0.003 -12.683 1.00 0.00 N ATOM 777 CA GLU A 57 -0.201 -1.046 -12.036 1.00 0.00 C ATOM 778 C GLU A 57 -1.622 -1.091 -12.591 1.00 0.00 C ATOM 779 O GLU A 57 -2.135 -0.093 -13.098 1.00 0.00 O ATOM 780 CB GLU A 57 -0.240 -0.823 -10.523 1.00 0.00 C ATOM 781 CG GLU A 57 -1.381 -1.548 -9.830 1.00 0.00 C ATOM 782 CD GLU A 57 -1.158 -3.046 -9.751 1.00 0.00 C ATOM 783 OE1 GLU A 57 -0.674 -3.626 -10.745 1.00 0.00 O ATOM 784 OE2 GLU A 57 -1.468 -3.638 -8.696 1.00 0.00 O ATOM 0 H GLU A 57 0.320 0.951 -12.409 1.00 0.00 H new ATOM 0 HA GLU A 57 0.282 -2.001 -12.244 1.00 0.00 H new ATOM 0 HB2 GLU A 57 0.705 -1.153 -10.091 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -0.325 0.245 -10.324 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -1.502 -1.149 -8.823 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -2.310 -1.350 -10.365 1.00 0.00 H new ATOM 791 N THR A 58 -2.253 -2.257 -12.492 1.00 0.00 N ATOM 792 CA THR A 58 -3.613 -2.433 -12.985 1.00 0.00 C ATOM 793 C THR A 58 -4.569 -2.780 -11.850 1.00 0.00 C ATOM 794 O THR A 58 -4.307 -3.689 -11.061 1.00 0.00 O ATOM 795 CB THR A 58 -3.683 -3.538 -14.056 1.00 0.00 C ATOM 796 OG1 THR A 58 -2.695 -3.306 -15.065 1.00 0.00 O ATOM 797 CG2 THR A 58 -5.064 -3.588 -14.693 1.00 0.00 C ATOM 0 H THR A 58 -1.844 -3.093 -12.075 1.00 0.00 H new ATOM 0 HA THR A 58 -3.913 -1.485 -13.431 1.00 0.00 H new ATOM 0 HB THR A 58 -3.489 -4.495 -13.572 1.00 0.00 H new ATOM 0 HG1 THR A 58 -2.745 -4.014 -15.741 1.00 0.00 H new ATOM 0 HG21 THR A 58 -5.089 -4.376 -15.446 1.00 0.00 H new ATOM 0 HG22 THR A 58 -5.811 -3.795 -13.927 1.00 0.00 H new ATOM 0 HG23 THR A 58 -5.283 -2.629 -15.163 1.00 0.00 H new ATOM 805 N ILE A 59 -5.678 -2.052 -11.773 1.00 0.00 N ATOM 806 CA ILE A 59 -6.673 -2.285 -10.734 1.00 0.00 C ATOM 807 C ILE A 59 -7.907 -2.980 -11.301 1.00 0.00 C ATOM 808 O ILE A 59 -8.789 -2.336 -11.867 1.00 0.00 O ATOM 809 CB ILE A 59 -7.104 -0.969 -10.061 1.00 0.00 C ATOM 810 CG1 ILE A 59 -5.892 -0.265 -9.446 1.00 0.00 C ATOM 811 CG2 ILE A 59 -8.161 -1.237 -9.000 1.00 0.00 C ATOM 812 CD1 ILE A 59 -5.135 0.603 -10.428 1.00 0.00 C ATOM 0 H ILE A 59 -5.910 -1.296 -12.418 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.206 -2.929 -9.989 1.00 0.00 H new ATOM 0 HB ILE A 59 -7.536 -0.315 -10.819 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -6.225 0.351 -8.611 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -5.214 -1.015 -9.039 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -8.455 -0.297 -8.534 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -9.032 -1.700 -9.463 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -7.754 -1.906 -8.242 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -4.289 1.071 -9.924 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -4.772 -0.011 -11.252 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -5.798 1.376 -10.817 1.00 0.00 H new ATOM 824 N ASN A 60 -7.962 -4.299 -11.142 1.00 0.00 N ATOM 825 CA ASN A 60 -9.089 -5.081 -11.637 1.00 0.00 C ATOM 826 C ASN A 60 -10.264 -5.016 -10.667 1.00 0.00 C ATOM 827 O ASN A 60 -10.301 -5.737 -9.669 1.00 0.00 O ATOM 828 CB ASN A 60 -8.670 -6.537 -11.851 1.00 0.00 C ATOM 829 CG ASN A 60 -7.370 -6.657 -12.623 1.00 0.00 C ATOM 830 OD1 ASN A 60 -6.286 -6.495 -12.064 1.00 0.00 O ATOM 831 ND2 ASN A 60 -7.474 -6.943 -13.916 1.00 0.00 N ATOM 0 H ASN A 60 -7.240 -4.848 -10.675 1.00 0.00 H new ATOM 0 HA ASN A 60 -9.404 -4.656 -12.590 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -8.561 -7.027 -10.883 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -9.458 -7.064 -12.388 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -6.634 -7.037 -14.487 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -8.394 -7.069 -14.338 1.00 0.00 H new ATOM 838 N THR A 61 -11.225 -4.148 -10.967 1.00 0.00 N ATOM 839 CA THR A 61 -12.402 -3.987 -10.122 1.00 0.00 C ATOM 840 C THR A 61 -13.682 -4.246 -10.908 1.00 0.00 C ATOM 841 O THR A 61 -14.070 -3.449 -11.760 1.00 0.00 O ATOM 842 CB THR A 61 -12.465 -2.575 -9.509 1.00 0.00 C ATOM 843 OG1 THR A 61 -13.814 -2.258 -9.149 1.00 0.00 O ATOM 844 CG2 THR A 61 -11.938 -1.537 -10.488 1.00 0.00 C ATOM 0 H THR A 61 -11.211 -3.545 -11.790 1.00 0.00 H new ATOM 0 HA THR A 61 -12.318 -4.719 -9.319 1.00 0.00 H new ATOM 0 HB THR A 61 -11.839 -2.561 -8.617 1.00 0.00 H new ATOM 0 HG1 THR A 61 -13.846 -1.360 -8.759 1.00 0.00 H new ATOM 0 HG21 THR A 61 -11.992 -0.548 -10.034 1.00 0.00 H new ATOM 0 HG22 THR A 61 -10.902 -1.765 -10.738 1.00 0.00 H new ATOM 0 HG23 THR A 61 -12.542 -1.553 -11.395 1.00 0.00 H new ATOM 852 N GLY A 62 -14.335 -5.367 -10.614 1.00 0.00 N ATOM 853 CA GLY A 62 -15.566 -5.710 -11.302 1.00 0.00 C ATOM 854 C GLY A 62 -15.361 -5.914 -12.790 1.00 0.00 C ATOM 855 O GLY A 62 -14.294 -6.334 -13.240 1.00 0.00 O ATOM 0 H GLY A 62 -14.033 -6.043 -9.912 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -15.980 -6.620 -10.867 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -16.299 -4.919 -11.144 1.00 0.00 H new ATOM 859 N PRO A 63 -16.401 -5.613 -13.581 1.00 0.00 N ATOM 860 CA PRO A 63 -16.355 -5.759 -15.039 1.00 0.00 C ATOM 861 C PRO A 63 -15.435 -4.735 -15.695 1.00 0.00 C ATOM 862 O PRO A 63 -15.174 -4.800 -16.897 1.00 0.00 O ATOM 863 CB PRO A 63 -17.806 -5.524 -15.465 1.00 0.00 C ATOM 864 CG PRO A 63 -18.387 -4.681 -14.383 1.00 0.00 C ATOM 865 CD PRO A 63 -17.703 -5.108 -13.114 1.00 0.00 C ATOM 0 HA PRO A 63 -15.960 -6.730 -15.339 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -17.859 -5.021 -16.430 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -18.346 -6.465 -15.567 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -18.219 -3.622 -14.580 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -19.465 -4.825 -14.313 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -17.586 -4.275 -12.421 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -18.269 -5.879 -12.592 1.00 0.00 H new ATOM 873 N PHE A 64 -14.944 -3.791 -14.899 1.00 0.00 N ATOM 874 CA PHE A 64 -14.053 -2.753 -15.403 1.00 0.00 C ATOM 875 C PHE A 64 -12.700 -2.809 -14.699 1.00 0.00 C ATOM 876 O PHE A 64 -12.543 -3.489 -13.685 1.00 0.00 O ATOM 877 CB PHE A 64 -14.683 -1.373 -15.211 1.00 0.00 C ATOM 878 CG PHE A 64 -15.490 -1.252 -13.950 1.00 0.00 C ATOM 879 CD1 PHE A 64 -14.866 -1.051 -12.729 1.00 0.00 C ATOM 880 CD2 PHE A 64 -16.872 -1.339 -13.985 1.00 0.00 C ATOM 881 CE1 PHE A 64 -15.606 -0.941 -11.567 1.00 0.00 C ATOM 882 CE2 PHE A 64 -17.618 -1.229 -12.826 1.00 0.00 C ATOM 883 CZ PHE A 64 -16.984 -1.029 -11.616 1.00 0.00 C ATOM 0 H PHE A 64 -15.148 -3.724 -13.902 1.00 0.00 H new ATOM 0 HA PHE A 64 -13.897 -2.929 -16.467 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -13.894 -0.621 -15.202 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -15.323 -1.153 -16.065 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -13.789 -0.980 -12.685 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -17.373 -1.495 -14.929 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -15.108 -0.786 -10.621 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -18.695 -1.299 -12.867 1.00 0.00 H new ATOM 0 HZ PHE A 64 -17.564 -0.941 -10.709 1.00 0.00 H new ATOM 893 N VAL A 65 -11.725 -2.090 -15.246 1.00 0.00 N ATOM 894 CA VAL A 65 -10.385 -2.056 -14.671 1.00 0.00 C ATOM 895 C VAL A 65 -9.753 -0.679 -14.832 1.00 0.00 C ATOM 896 O VAL A 65 -9.846 -0.062 -15.893 1.00 0.00 O ATOM 897 CB VAL A 65 -9.469 -3.109 -15.322 1.00 0.00 C ATOM 898 CG1 VAL A 65 -9.358 -2.868 -16.820 1.00 0.00 C ATOM 899 CG2 VAL A 65 -8.095 -3.097 -14.669 1.00 0.00 C ATOM 0 H VAL A 65 -11.838 -1.523 -16.086 1.00 0.00 H new ATOM 0 HA VAL A 65 -10.490 -2.282 -13.610 1.00 0.00 H new ATOM 0 HB VAL A 65 -9.911 -4.094 -15.168 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -8.707 -3.622 -17.263 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -10.347 -2.932 -17.273 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -8.940 -1.877 -16.999 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -7.461 -3.847 -15.142 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -7.643 -2.112 -14.790 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -8.195 -3.323 -13.607 1.00 0.00 H new ATOM 909 N MET A 66 -9.108 -0.202 -13.772 1.00 0.00 N ATOM 910 CA MET A 66 -8.458 1.103 -13.797 1.00 0.00 C ATOM 911 C MET A 66 -6.960 0.959 -14.049 1.00 0.00 C ATOM 912 O MET A 66 -6.418 -0.145 -14.012 1.00 0.00 O ATOM 913 CB MET A 66 -8.696 1.841 -12.478 1.00 0.00 C ATOM 914 CG MET A 66 -10.103 1.666 -11.931 1.00 0.00 C ATOM 915 SD MET A 66 -11.323 2.650 -12.822 1.00 0.00 S ATOM 916 CE MET A 66 -12.564 1.409 -13.180 1.00 0.00 C ATOM 0 H MET A 66 -9.022 -0.699 -12.886 1.00 0.00 H new ATOM 0 HA MET A 66 -8.892 1.682 -14.612 1.00 0.00 H new ATOM 0 HB2 MET A 66 -7.980 1.485 -11.737 1.00 0.00 H new ATOM 0 HB3 MET A 66 -8.501 2.903 -12.625 1.00 0.00 H new ATOM 0 HG2 MET A 66 -10.381 0.614 -11.985 1.00 0.00 H new ATOM 0 HG3 MET A 66 -10.116 1.945 -10.877 1.00 0.00 H new ATOM 0 HE1 MET A 66 -13.266 1.798 -13.917 1.00 0.00 H new ATOM 0 HE2 MET A 66 -12.081 0.515 -13.575 1.00 0.00 H new ATOM 0 HE3 MET A 66 -13.101 1.157 -12.266 1.00 0.00 H new ATOM 926 N ARG A 67 -6.297 2.082 -14.306 1.00 0.00 N ATOM 927 CA ARG A 67 -4.863 2.081 -14.565 1.00 0.00 C ATOM 928 C ARG A 67 -4.171 3.206 -13.802 1.00 0.00 C ATOM 929 O ARG A 67 -4.410 4.385 -14.062 1.00 0.00 O ATOM 930 CB ARG A 67 -4.594 2.226 -16.064 1.00 0.00 C ATOM 931 CG ARG A 67 -4.842 0.952 -16.854 1.00 0.00 C ATOM 932 CD ARG A 67 -3.591 0.091 -16.931 1.00 0.00 C ATOM 933 NE ARG A 67 -2.719 0.491 -18.033 1.00 0.00 N ATOM 934 CZ ARG A 67 -1.731 -0.265 -18.500 1.00 0.00 C ATOM 935 NH1 ARG A 67 -1.492 -1.454 -17.964 1.00 0.00 N ATOM 936 NH2 ARG A 67 -0.981 0.168 -19.505 1.00 0.00 N ATOM 0 H ARG A 67 -6.731 3.004 -14.340 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.458 1.130 -14.220 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -5.226 3.019 -16.463 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -3.560 2.538 -16.210 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -5.647 0.384 -16.388 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -5.173 1.206 -17.861 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -3.043 0.162 -15.991 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.877 -0.954 -17.055 1.00 0.00 H new ATOM 0 HE ARG A 67 -2.877 1.400 -18.468 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -2.067 -1.790 -17.192 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -0.733 -2.033 -18.324 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -1.163 1.082 -19.920 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -0.223 -0.413 -19.863 1.00 0.00 H new ATOM 950 N SER A 68 -3.312 2.834 -12.858 1.00 0.00 N ATOM 951 CA SER A 68 -2.588 3.811 -12.054 1.00 0.00 C ATOM 952 C SER A 68 -1.128 3.402 -11.885 1.00 0.00 C ATOM 953 O SER A 68 -0.786 2.223 -11.979 1.00 0.00 O ATOM 954 CB SER A 68 -3.249 3.964 -10.682 1.00 0.00 C ATOM 955 OG SER A 68 -2.810 5.145 -10.034 1.00 0.00 O ATOM 0 H SER A 68 -3.101 1.862 -12.631 1.00 0.00 H new ATOM 0 HA SER A 68 -2.621 4.768 -12.574 1.00 0.00 H new ATOM 0 HB2 SER A 68 -4.333 3.990 -10.798 1.00 0.00 H new ATOM 0 HB3 SER A 68 -3.015 3.098 -10.063 1.00 0.00 H new ATOM 0 HG SER A 68 -3.248 5.221 -9.160 1.00 0.00 H new ATOM 961 N THR A 69 -0.270 4.386 -11.635 1.00 0.00 N ATOM 962 CA THR A 69 1.154 4.130 -11.454 1.00 0.00 C ATOM 963 C THR A 69 1.388 3.026 -10.429 1.00 0.00 C ATOM 964 O THR A 69 0.672 2.927 -9.433 1.00 0.00 O ATOM 965 CB THR A 69 1.900 5.400 -11.002 1.00 0.00 C ATOM 966 OG1 THR A 69 1.678 6.458 -11.941 1.00 0.00 O ATOM 967 CG2 THR A 69 3.392 5.134 -10.873 1.00 0.00 C ATOM 0 H THR A 69 -0.536 5.367 -11.553 1.00 0.00 H new ATOM 0 HA THR A 69 1.544 3.813 -12.421 1.00 0.00 H new ATOM 0 HB THR A 69 1.514 5.694 -10.026 1.00 0.00 H new ATOM 0 HG1 THR A 69 2.154 7.262 -11.646 1.00 0.00 H new ATOM 0 HG21 THR A 69 3.898 6.045 -10.553 1.00 0.00 H new ATOM 0 HG22 THR A 69 3.559 4.348 -10.136 1.00 0.00 H new ATOM 0 HG23 THR A 69 3.790 4.818 -11.837 1.00 0.00 H new ATOM 975 N CYS A 70 2.396 2.196 -10.681 1.00 0.00 N ATOM 976 CA CYS A 70 2.725 1.098 -9.780 1.00 0.00 C ATOM 977 C CYS A 70 2.906 1.602 -8.351 1.00 0.00 C ATOM 978 O CYS A 70 3.041 2.803 -8.118 1.00 0.00 O ATOM 979 CB CYS A 70 3.999 0.392 -10.249 1.00 0.00 C ATOM 980 SG CYS A 70 4.223 -1.277 -9.553 1.00 0.00 S ATOM 0 H CYS A 70 2.998 2.263 -11.501 1.00 0.00 H new ATOM 0 HA CYS A 70 1.898 0.389 -9.794 1.00 0.00 H new ATOM 0 HB2 CYS A 70 3.983 0.321 -11.337 1.00 0.00 H new ATOM 0 HB3 CYS A 70 4.860 1.004 -9.982 1.00 0.00 H new ATOM 0 HG CYS A 70 4.901 -2.008 -10.387 1.00 0.00 H new ATOM 985 N ARG A 71 2.908 0.675 -7.399 1.00 0.00 N ATOM 986 CA ARG A 71 3.071 1.024 -5.993 1.00 0.00 C ATOM 987 C ARG A 71 4.275 0.305 -5.390 1.00 0.00 C ATOM 988 O ARG A 71 4.999 0.868 -4.570 1.00 0.00 O ATOM 989 CB ARG A 71 1.807 0.671 -5.208 1.00 0.00 C ATOM 990 CG ARG A 71 0.535 1.247 -5.810 1.00 0.00 C ATOM 991 CD ARG A 71 -0.697 0.494 -5.334 1.00 0.00 C ATOM 992 NE ARG A 71 -0.981 0.744 -3.924 1.00 0.00 N ATOM 993 CZ ARG A 71 -1.658 1.800 -3.486 1.00 0.00 C ATOM 994 NH1 ARG A 71 -2.118 2.699 -4.346 1.00 0.00 N ATOM 995 NH2 ARG A 71 -1.876 1.958 -2.187 1.00 0.00 N ATOM 0 H ARG A 71 2.799 -0.324 -7.576 1.00 0.00 H new ATOM 0 HA ARG A 71 3.242 2.099 -5.929 1.00 0.00 H new ATOM 0 HB2 ARG A 71 1.714 -0.414 -5.154 1.00 0.00 H new ATOM 0 HB3 ARG A 71 1.911 1.034 -4.185 1.00 0.00 H new ATOM 0 HG2 ARG A 71 0.447 2.299 -5.539 1.00 0.00 H new ATOM 0 HG3 ARG A 71 0.593 1.202 -6.898 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -1.557 0.790 -5.935 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -0.551 -0.575 -5.490 1.00 0.00 H new ATOM 0 HE ARG A 71 -0.641 0.071 -3.237 1.00 0.00 H new ATOM 0 HH11 ARG A 71 -1.952 2.580 -5.345 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -2.638 3.509 -4.008 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -1.524 1.268 -1.523 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -2.396 2.769 -1.852 1.00 0.00 H new ATOM 1009 N ARG A 72 4.480 -0.941 -5.802 1.00 0.00 N ATOM 1010 CA ARG A 72 5.594 -1.738 -5.302 1.00 0.00 C ATOM 1011 C ARG A 72 6.929 -1.106 -5.685 1.00 0.00 C ATOM 1012 O ARG A 72 7.788 -0.878 -4.832 1.00 0.00 O ATOM 1013 CB ARG A 72 5.516 -3.164 -5.851 1.00 0.00 C ATOM 1014 CG ARG A 72 4.399 -3.992 -5.238 1.00 0.00 C ATOM 1015 CD ARG A 72 4.553 -4.106 -3.729 1.00 0.00 C ATOM 1016 NE ARG A 72 3.594 -5.043 -3.150 1.00 0.00 N ATOM 1017 CZ ARG A 72 3.135 -4.950 -1.907 1.00 0.00 C ATOM 1018 NH1 ARG A 72 3.544 -3.967 -1.117 1.00 0.00 N ATOM 1019 NH2 ARG A 72 2.264 -5.842 -1.452 1.00 0.00 N ATOM 0 H ARG A 72 3.889 -1.421 -6.481 1.00 0.00 H new ATOM 0 HA ARG A 72 5.526 -1.771 -4.215 1.00 0.00 H new ATOM 0 HB2 ARG A 72 5.375 -3.121 -6.931 1.00 0.00 H new ATOM 0 HB3 ARG A 72 6.468 -3.665 -5.674 1.00 0.00 H new ATOM 0 HG2 ARG A 72 3.437 -3.537 -5.473 1.00 0.00 H new ATOM 0 HG3 ARG A 72 4.398 -4.988 -5.681 1.00 0.00 H new ATOM 0 HD2 ARG A 72 5.566 -4.431 -3.492 1.00 0.00 H new ATOM 0 HD3 ARG A 72 4.419 -3.124 -3.276 1.00 0.00 H new ATOM 0 HE ARG A 72 3.258 -5.811 -3.732 1.00 0.00 H new ATOM 0 HH11 ARG A 72 4.213 -3.279 -1.463 1.00 0.00 H new ATOM 0 HH12 ARG A 72 3.190 -3.898 -0.163 1.00 0.00 H new ATOM 0 HH21 ARG A 72 1.947 -6.600 -2.057 1.00 0.00 H new ATOM 0 HH22 ARG A 72 1.912 -5.770 -0.497 1.00 0.00 H new ATOM 1033 N CYS A 73 7.098 -0.826 -6.973 1.00 0.00 N ATOM 1034 CA CYS A 73 8.328 -0.222 -7.470 1.00 0.00 C ATOM 1035 C CYS A 73 8.243 1.301 -7.424 1.00 0.00 C ATOM 1036 O CYS A 73 9.190 1.974 -7.019 1.00 0.00 O ATOM 1037 CB CYS A 73 8.606 -0.685 -8.901 1.00 0.00 C ATOM 1038 SG CYS A 73 7.252 -0.340 -10.071 1.00 0.00 S ATOM 0 H CYS A 73 6.398 -1.008 -7.692 1.00 0.00 H new ATOM 0 HA CYS A 73 9.147 -0.542 -6.826 1.00 0.00 H new ATOM 0 HB2 CYS A 73 9.514 -0.199 -9.259 1.00 0.00 H new ATOM 0 HB3 CYS A 73 8.801 -1.757 -8.893 1.00 0.00 H new ATOM 0 HG CYS A 73 6.151 -0.870 -9.629 1.00 0.00 H new ATOM 1043 N GLY A 74 7.100 1.838 -7.841 1.00 0.00 N ATOM 1044 CA GLY A 74 6.912 3.277 -7.840 1.00 0.00 C ATOM 1045 C GLY A 74 7.105 3.888 -9.213 1.00 0.00 C ATOM 1046 O GLY A 74 7.519 5.040 -9.335 1.00 0.00 O ATOM 0 H GLY A 74 6.301 1.302 -8.179 1.00 0.00 H new ATOM 0 HA2 GLY A 74 5.910 3.509 -7.480 1.00 0.00 H new ATOM 0 HA3 GLY A 74 7.615 3.732 -7.141 1.00 0.00 H new ATOM 1050 N GLY A 75 6.804 3.114 -10.252 1.00 0.00 N ATOM 1051 CA GLY A 75 6.955 3.603 -11.610 1.00 0.00 C ATOM 1052 C GLY A 75 8.382 3.495 -12.110 1.00 0.00 C ATOM 1053 O GLY A 75 8.895 4.415 -12.747 1.00 0.00 O ATOM 0 H GLY A 75 6.458 2.157 -10.177 1.00 0.00 H new ATOM 0 HA2 GLY A 75 6.298 3.038 -12.271 1.00 0.00 H new ATOM 0 HA3 GLY A 75 6.635 4.644 -11.656 1.00 0.00 H new ATOM 1057 N ARG A 76 9.025 2.369 -11.820 1.00 0.00 N ATOM 1058 CA ARG A 76 10.403 2.145 -12.243 1.00 0.00 C ATOM 1059 C ARG A 76 10.535 0.819 -12.985 1.00 0.00 C ATOM 1060 O ARG A 76 11.277 0.713 -13.960 1.00 0.00 O ATOM 1061 CB ARG A 76 11.339 2.161 -11.033 1.00 0.00 C ATOM 1062 CG ARG A 76 12.756 1.716 -11.353 1.00 0.00 C ATOM 1063 CD ARG A 76 13.775 2.426 -10.476 1.00 0.00 C ATOM 1064 NE ARG A 76 14.027 3.792 -10.926 1.00 0.00 N ATOM 1065 CZ ARG A 76 14.712 4.089 -12.025 1.00 0.00 C ATOM 1066 NH1 ARG A 76 15.210 3.122 -12.781 1.00 0.00 N ATOM 1067 NH2 ARG A 76 14.899 5.357 -12.368 1.00 0.00 N ATOM 0 H ARG A 76 8.614 1.597 -11.294 1.00 0.00 H new ATOM 0 HA ARG A 76 10.684 2.950 -12.922 1.00 0.00 H new ATOM 0 HB2 ARG A 76 11.368 3.170 -10.621 1.00 0.00 H new ATOM 0 HB3 ARG A 76 10.929 1.512 -10.259 1.00 0.00 H new ATOM 0 HG2 ARG A 76 12.841 0.639 -11.212 1.00 0.00 H new ATOM 0 HG3 ARG A 76 12.974 1.918 -12.402 1.00 0.00 H new ATOM 0 HD2 ARG A 76 13.417 2.444 -9.446 1.00 0.00 H new ATOM 0 HD3 ARG A 76 14.710 1.865 -10.479 1.00 0.00 H new ATOM 0 HE ARG A 76 13.657 4.560 -10.366 1.00 0.00 H new ATOM 0 HH11 ARG A 76 15.068 2.146 -12.520 1.00 0.00 H new ATOM 0 HH12 ARG A 76 15.735 3.353 -13.624 1.00 0.00 H new ATOM 0 HH21 ARG A 76 14.517 6.104 -11.788 1.00 0.00 H new ATOM 0 HH22 ARG A 76 15.425 5.585 -13.212 1.00 0.00 H new ATOM 1081 N GLY A 77 9.811 -0.192 -12.514 1.00 0.00 N ATOM 1082 CA GLY A 77 9.862 -1.498 -13.144 1.00 0.00 C ATOM 1083 C GLY A 77 10.545 -2.535 -12.274 1.00 0.00 C ATOM 1084 O GLY A 77 10.495 -3.730 -12.566 1.00 0.00 O ATOM 0 H GLY A 77 9.190 -0.130 -11.707 1.00 0.00 H new ATOM 0 HA2 GLY A 77 8.848 -1.829 -13.370 1.00 0.00 H new ATOM 0 HA3 GLY A 77 10.391 -1.419 -14.094 1.00 0.00 H new ATOM 1088 N SER A 78 11.185 -2.078 -11.203 1.00 0.00 N ATOM 1089 CA SER A 78 11.885 -2.974 -10.290 1.00 0.00 C ATOM 1090 C SER A 78 11.855 -2.430 -8.865 1.00 0.00 C ATOM 1091 O SER A 78 11.538 -1.262 -8.642 1.00 0.00 O ATOM 1092 CB SER A 78 13.333 -3.169 -10.744 1.00 0.00 C ATOM 1093 OG SER A 78 13.397 -3.942 -11.929 1.00 0.00 O ATOM 0 H SER A 78 11.233 -1.092 -10.946 1.00 0.00 H new ATOM 0 HA SER A 78 11.375 -3.937 -10.303 1.00 0.00 H new ATOM 0 HB2 SER A 78 13.798 -2.198 -10.914 1.00 0.00 H new ATOM 0 HB3 SER A 78 13.902 -3.660 -9.955 1.00 0.00 H new ATOM 0 HG SER A 78 12.489 -4.128 -12.248 1.00 0.00 H new ATOM 1099 N ILE A 79 12.187 -3.287 -7.905 1.00 0.00 N ATOM 1100 CA ILE A 79 12.199 -2.893 -6.502 1.00 0.00 C ATOM 1101 C ILE A 79 13.613 -2.558 -6.037 1.00 0.00 C ATOM 1102 O ILE A 79 14.511 -3.398 -6.093 1.00 0.00 O ATOM 1103 CB ILE A 79 11.624 -4.002 -5.601 1.00 0.00 C ATOM 1104 CG1 ILE A 79 10.173 -4.299 -5.984 1.00 0.00 C ATOM 1105 CG2 ILE A 79 11.720 -3.597 -4.137 1.00 0.00 C ATOM 1106 CD1 ILE A 79 10.034 -5.383 -7.029 1.00 0.00 C ATOM 0 H ILE A 79 12.451 -4.258 -8.073 1.00 0.00 H new ATOM 0 HA ILE A 79 11.571 -2.006 -6.418 1.00 0.00 H new ATOM 0 HB ILE A 79 12.211 -4.909 -5.746 1.00 0.00 H new ATOM 0 HG12 ILE A 79 9.623 -4.594 -5.090 1.00 0.00 H new ATOM 0 HG13 ILE A 79 9.710 -3.385 -6.356 1.00 0.00 H new ATOM 0 HG21 ILE A 79 11.310 -4.390 -3.512 1.00 0.00 H new ATOM 0 HG22 ILE A 79 12.764 -3.431 -3.873 1.00 0.00 H new ATOM 0 HG23 ILE A 79 11.155 -2.679 -3.976 1.00 0.00 H new ATOM 0 HD11 ILE A 79 8.979 -5.541 -7.252 1.00 0.00 H new ATOM 0 HD12 ILE A 79 10.556 -5.082 -7.937 1.00 0.00 H new ATOM 0 HD13 ILE A 79 10.468 -6.309 -6.652 1.00 0.00 H new ATOM 1118 N ILE A 80 13.802 -1.325 -5.578 1.00 0.00 N ATOM 1119 CA ILE A 80 15.105 -0.880 -5.100 1.00 0.00 C ATOM 1120 C ILE A 80 15.321 -1.275 -3.644 1.00 0.00 C ATOM 1121 O ILE A 80 14.879 -0.579 -2.729 1.00 0.00 O ATOM 1122 CB ILE A 80 15.263 0.646 -5.236 1.00 0.00 C ATOM 1123 CG1 ILE A 80 15.208 1.058 -6.708 1.00 0.00 C ATOM 1124 CG2 ILE A 80 16.568 1.102 -4.601 1.00 0.00 C ATOM 1125 CD1 ILE A 80 15.103 2.553 -6.914 1.00 0.00 C ATOM 0 H ILE A 80 13.069 -0.617 -5.527 1.00 0.00 H new ATOM 0 HA ILE A 80 15.854 -1.371 -5.721 1.00 0.00 H new ATOM 0 HB ILE A 80 14.438 1.129 -4.712 1.00 0.00 H new ATOM 0 HG12 ILE A 80 16.102 0.692 -7.213 1.00 0.00 H new ATOM 0 HG13 ILE A 80 14.354 0.573 -7.181 1.00 0.00 H new ATOM 0 HG21 ILE A 80 16.665 2.183 -4.705 1.00 0.00 H new ATOM 0 HG22 ILE A 80 16.570 0.838 -3.544 1.00 0.00 H new ATOM 0 HG23 ILE A 80 17.405 0.613 -5.099 1.00 0.00 H new ATOM 0 HD11 ILE A 80 15.069 2.772 -7.981 1.00 0.00 H new ATOM 0 HD12 ILE A 80 14.195 2.923 -6.438 1.00 0.00 H new ATOM 0 HD13 ILE A 80 15.970 3.043 -6.471 1.00 0.00 H new ATOM 1137 N ILE A 81 16.006 -2.395 -3.435 1.00 0.00 N ATOM 1138 CA ILE A 81 16.283 -2.881 -2.090 1.00 0.00 C ATOM 1139 C ILE A 81 16.881 -1.780 -1.220 1.00 0.00 C ATOM 1140 O ILE A 81 16.569 -1.673 -0.034 1.00 0.00 O ATOM 1141 CB ILE A 81 17.247 -4.082 -2.112 1.00 0.00 C ATOM 1142 CG1 ILE A 81 16.652 -5.226 -2.936 1.00 0.00 C ATOM 1143 CG2 ILE A 81 17.551 -4.544 -0.695 1.00 0.00 C ATOM 1144 CD1 ILE A 81 17.056 -5.195 -4.393 1.00 0.00 C ATOM 0 H ILE A 81 16.379 -2.982 -4.181 1.00 0.00 H new ATOM 0 HA ILE A 81 15.330 -3.198 -1.667 1.00 0.00 H new ATOM 0 HB ILE A 81 18.181 -3.771 -2.579 1.00 0.00 H new ATOM 0 HG12 ILE A 81 16.963 -6.176 -2.501 1.00 0.00 H new ATOM 0 HG13 ILE A 81 15.565 -5.185 -2.868 1.00 0.00 H new ATOM 0 HG21 ILE A 81 18.233 -5.393 -0.728 1.00 0.00 H new ATOM 0 HG22 ILE A 81 18.013 -3.729 -0.138 1.00 0.00 H new ATOM 0 HG23 ILE A 81 16.625 -4.841 -0.203 1.00 0.00 H new ATOM 0 HD11 ILE A 81 16.598 -6.035 -4.916 1.00 0.00 H new ATOM 0 HD12 ILE A 81 16.721 -4.261 -4.844 1.00 0.00 H new ATOM 0 HD13 ILE A 81 18.141 -5.267 -4.471 1.00 0.00 H new ATOM 1156 N SER A 82 17.742 -0.962 -1.819 1.00 0.00 N ATOM 1157 CA SER A 82 18.385 0.130 -1.099 1.00 0.00 C ATOM 1158 C SER A 82 18.355 1.415 -1.921 1.00 0.00 C ATOM 1159 O SER A 82 19.052 1.556 -2.926 1.00 0.00 O ATOM 1160 CB SER A 82 19.831 -0.237 -0.759 1.00 0.00 C ATOM 1161 OG SER A 82 20.230 0.345 0.470 1.00 0.00 O ATOM 0 H SER A 82 18.010 -1.036 -2.801 1.00 0.00 H new ATOM 0 HA SER A 82 17.833 0.298 -0.174 1.00 0.00 H new ATOM 0 HB2 SER A 82 19.930 -1.321 -0.701 1.00 0.00 H new ATOM 0 HB3 SER A 82 20.492 0.101 -1.557 1.00 0.00 H new ATOM 0 HG SER A 82 21.157 0.094 0.665 1.00 0.00 H new ATOM 1167 N PRO A 83 17.528 2.377 -1.485 1.00 0.00 N ATOM 1168 CA PRO A 83 17.386 3.668 -2.164 1.00 0.00 C ATOM 1169 C PRO A 83 18.630 4.538 -2.022 1.00 0.00 C ATOM 1170 O PRO A 83 19.362 4.436 -1.037 1.00 0.00 O ATOM 1171 CB PRO A 83 16.196 4.315 -1.451 1.00 0.00 C ATOM 1172 CG PRO A 83 16.175 3.685 -0.101 1.00 0.00 C ATOM 1173 CD PRO A 83 16.668 2.277 -0.293 1.00 0.00 C ATOM 0 HA PRO A 83 17.244 3.550 -3.238 1.00 0.00 H new ATOM 0 HB2 PRO A 83 16.316 5.396 -1.382 1.00 0.00 H new ATOM 0 HB3 PRO A 83 15.265 4.132 -1.988 1.00 0.00 H new ATOM 0 HG2 PRO A 83 16.813 4.231 0.594 1.00 0.00 H new ATOM 0 HG3 PRO A 83 15.169 3.692 0.317 1.00 0.00 H new ATOM 0 HD2 PRO A 83 17.224 1.924 0.575 1.00 0.00 H new ATOM 0 HD3 PRO A 83 15.844 1.580 -0.449 1.00 0.00 H new ATOM 1181 N CYS A 84 18.864 5.393 -3.011 1.00 0.00 N ATOM 1182 CA CYS A 84 20.020 6.282 -2.997 1.00 0.00 C ATOM 1183 C CYS A 84 20.211 6.904 -1.617 1.00 0.00 C ATOM 1184 O CYS A 84 19.336 6.811 -0.755 1.00 0.00 O ATOM 1185 CB CYS A 84 19.856 7.383 -4.046 1.00 0.00 C ATOM 1186 SG CYS A 84 21.419 8.182 -4.535 1.00 0.00 S ATOM 0 H CYS A 84 18.268 5.490 -3.833 1.00 0.00 H new ATOM 0 HA CYS A 84 20.904 5.691 -3.236 1.00 0.00 H new ATOM 0 HB2 CYS A 84 19.384 6.958 -4.932 1.00 0.00 H new ATOM 0 HB3 CYS A 84 19.178 8.143 -3.657 1.00 0.00 H new ATOM 0 HG CYS A 84 21.394 8.440 -5.809 1.00 0.00 H new ATOM 1191 N VAL A 85 21.361 7.539 -1.414 1.00 0.00 N ATOM 1192 CA VAL A 85 21.667 8.178 -0.139 1.00 0.00 C ATOM 1193 C VAL A 85 21.873 9.679 -0.312 1.00 0.00 C ATOM 1194 O VAL A 85 22.036 10.411 0.664 1.00 0.00 O ATOM 1195 CB VAL A 85 22.926 7.569 0.506 1.00 0.00 C ATOM 1196 CG1 VAL A 85 22.682 6.117 0.887 1.00 0.00 C ATOM 1197 CG2 VAL A 85 24.117 7.690 -0.434 1.00 0.00 C ATOM 0 H VAL A 85 22.096 7.625 -2.116 1.00 0.00 H new ATOM 0 HA VAL A 85 20.813 8.005 0.515 1.00 0.00 H new ATOM 0 HB VAL A 85 23.152 8.125 1.416 1.00 0.00 H new ATOM 0 HG11 VAL A 85 23.583 5.704 1.341 1.00 0.00 H new ATOM 0 HG12 VAL A 85 21.858 6.061 1.599 1.00 0.00 H new ATOM 0 HG13 VAL A 85 22.430 5.544 -0.005 1.00 0.00 H new ATOM 0 HG21 VAL A 85 24.998 7.255 0.037 1.00 0.00 H new ATOM 0 HG22 VAL A 85 23.903 7.160 -1.362 1.00 0.00 H new ATOM 0 HG23 VAL A 85 24.304 8.742 -0.651 1.00 0.00 H new ATOM 1207 N VAL A 86 21.863 10.131 -1.562 1.00 0.00 N ATOM 1208 CA VAL A 86 22.047 11.546 -1.864 1.00 0.00 C ATOM 1209 C VAL A 86 20.747 12.177 -2.351 1.00 0.00 C ATOM 1210 O VAL A 86 20.428 13.314 -2.002 1.00 0.00 O ATOM 1211 CB VAL A 86 23.137 11.755 -2.932 1.00 0.00 C ATOM 1212 CG1 VAL A 86 24.520 11.705 -2.300 1.00 0.00 C ATOM 1213 CG2 VAL A 86 23.008 10.715 -4.035 1.00 0.00 C ATOM 0 H VAL A 86 21.730 9.538 -2.381 1.00 0.00 H new ATOM 0 HA VAL A 86 22.358 12.029 -0.938 1.00 0.00 H new ATOM 0 HB VAL A 86 23.002 12.741 -3.376 1.00 0.00 H new ATOM 0 HG11 VAL A 86 25.277 11.855 -3.070 1.00 0.00 H new ATOM 0 HG12 VAL A 86 24.606 12.491 -1.549 1.00 0.00 H new ATOM 0 HG13 VAL A 86 24.669 10.734 -1.828 1.00 0.00 H new ATOM 0 HG21 VAL A 86 23.786 10.877 -4.781 1.00 0.00 H new ATOM 0 HG22 VAL A 86 23.116 9.718 -3.609 1.00 0.00 H new ATOM 0 HG23 VAL A 86 22.029 10.804 -4.506 1.00 0.00 H new ATOM 1223 N CYS A 87 20.000 11.433 -3.158 1.00 0.00 N ATOM 1224 CA CYS A 87 18.734 11.918 -3.694 1.00 0.00 C ATOM 1225 C CYS A 87 17.556 11.194 -3.048 1.00 0.00 C ATOM 1226 O CYS A 87 16.409 11.624 -3.166 1.00 0.00 O ATOM 1227 CB CYS A 87 18.692 11.730 -5.211 1.00 0.00 C ATOM 1228 SG CYS A 87 18.584 9.990 -5.742 1.00 0.00 S ATOM 0 H CYS A 87 20.250 10.490 -3.456 1.00 0.00 H new ATOM 0 HA CYS A 87 18.655 12.981 -3.464 1.00 0.00 H new ATOM 0 HB2 CYS A 87 17.836 12.274 -5.610 1.00 0.00 H new ATOM 0 HB3 CYS A 87 19.586 12.177 -5.647 1.00 0.00 H new ATOM 0 HG CYS A 87 19.366 9.799 -6.763 1.00 0.00 H new ATOM 1233 N ARG A 88 17.849 10.092 -2.365 1.00 0.00 N ATOM 1234 CA ARG A 88 16.816 9.307 -1.701 1.00 0.00 C ATOM 1235 C ARG A 88 15.774 8.820 -2.704 1.00 0.00 C ATOM 1236 O ARG A 88 14.572 8.895 -2.452 1.00 0.00 O ATOM 1237 CB ARG A 88 16.138 10.137 -0.609 1.00 0.00 C ATOM 1238 CG ARG A 88 17.111 10.731 0.397 1.00 0.00 C ATOM 1239 CD ARG A 88 17.794 9.648 1.217 1.00 0.00 C ATOM 1240 NE ARG A 88 16.940 9.157 2.295 1.00 0.00 N ATOM 1241 CZ ARG A 88 16.846 9.743 3.483 1.00 0.00 C ATOM 1242 NH1 ARG A 88 17.549 10.836 3.745 1.00 0.00 N ATOM 1243 NH2 ARG A 88 16.046 9.236 4.413 1.00 0.00 N ATOM 0 H ARG A 88 18.794 9.723 -2.257 1.00 0.00 H new ATOM 0 HA ARG A 88 17.292 8.438 -1.246 1.00 0.00 H new ATOM 0 HB2 ARG A 88 15.573 10.944 -1.076 1.00 0.00 H new ATOM 0 HB3 ARG A 88 15.420 9.510 -0.081 1.00 0.00 H new ATOM 0 HG2 ARG A 88 17.863 11.321 -0.127 1.00 0.00 H new ATOM 0 HG3 ARG A 88 16.579 11.411 1.062 1.00 0.00 H new ATOM 0 HD2 ARG A 88 18.068 8.818 0.565 1.00 0.00 H new ATOM 0 HD3 ARG A 88 18.719 10.041 1.638 1.00 0.00 H new ATOM 0 HE ARG A 88 16.385 8.318 2.126 1.00 0.00 H new ATOM 0 HH11 ARG A 88 18.164 11.229 3.033 1.00 0.00 H new ATOM 0 HH12 ARG A 88 17.474 11.284 4.659 1.00 0.00 H new ATOM 0 HH21 ARG A 88 15.503 8.396 4.215 1.00 0.00 H new ATOM 0 HH22 ARG A 88 15.975 9.687 5.325 1.00 0.00 H new ATOM 1257 N GLY A 89 16.245 8.321 -3.843 1.00 0.00 N ATOM 1258 CA GLY A 89 15.342 7.830 -4.867 1.00 0.00 C ATOM 1259 C GLY A 89 14.535 8.940 -5.510 1.00 0.00 C ATOM 1260 O GLY A 89 13.347 8.774 -5.784 1.00 0.00 O ATOM 0 H GLY A 89 17.236 8.248 -4.075 1.00 0.00 H new ATOM 0 HA2 GLY A 89 15.916 7.311 -5.635 1.00 0.00 H new ATOM 0 HA3 GLY A 89 14.663 7.099 -4.428 1.00 0.00 H new ATOM 1264 N ALA A 90 15.181 10.077 -5.748 1.00 0.00 N ATOM 1265 CA ALA A 90 14.515 11.219 -6.363 1.00 0.00 C ATOM 1266 C ALA A 90 14.869 11.330 -7.842 1.00 0.00 C ATOM 1267 O ALA A 90 14.036 11.711 -8.662 1.00 0.00 O ATOM 1268 CB ALA A 90 14.885 12.501 -5.631 1.00 0.00 C ATOM 0 H ALA A 90 16.164 10.232 -5.524 1.00 0.00 H new ATOM 0 HA ALA A 90 13.438 11.067 -6.285 1.00 0.00 H new ATOM 0 HB1 ALA A 90 14.381 13.346 -6.100 1.00 0.00 H new ATOM 0 HB2 ALA A 90 14.575 12.427 -4.589 1.00 0.00 H new ATOM 0 HB3 ALA A 90 15.964 12.649 -5.679 1.00 0.00 H new ATOM 1274 N GLY A 91 16.112 10.996 -8.175 1.00 0.00 N ATOM 1275 CA GLY A 91 16.554 11.066 -9.555 1.00 0.00 C ATOM 1276 C GLY A 91 17.354 12.321 -9.845 1.00 0.00 C ATOM 1277 O GLY A 91 18.024 12.414 -10.873 1.00 0.00 O ATOM 0 H GLY A 91 16.821 10.678 -7.514 1.00 0.00 H new ATOM 0 HA2 GLY A 91 17.162 10.191 -9.783 1.00 0.00 H new ATOM 0 HA3 GLY A 91 15.686 11.032 -10.213 1.00 0.00 H new ATOM 1281 N GLN A 92 17.282 13.289 -8.937 1.00 0.00 N ATOM 1282 CA GLN A 92 18.004 14.545 -9.102 1.00 0.00 C ATOM 1283 C GLN A 92 18.595 15.012 -7.775 1.00 0.00 C ATOM 1284 O GLN A 92 18.141 14.607 -6.706 1.00 0.00 O ATOM 1285 CB GLN A 92 17.075 15.621 -9.666 1.00 0.00 C ATOM 1286 CG GLN A 92 16.606 15.337 -11.084 1.00 0.00 C ATOM 1287 CD GLN A 92 15.391 16.157 -11.472 1.00 0.00 C ATOM 1288 OE1 GLN A 92 15.482 17.076 -12.287 1.00 0.00 O ATOM 1289 NE2 GLN A 92 14.244 15.828 -10.890 1.00 0.00 N ATOM 0 H GLN A 92 16.732 13.228 -8.080 1.00 0.00 H new ATOM 0 HA GLN A 92 18.821 14.376 -9.803 1.00 0.00 H new ATOM 0 HB2 GLN A 92 16.205 15.715 -9.016 1.00 0.00 H new ATOM 0 HB3 GLN A 92 17.591 16.581 -9.648 1.00 0.00 H new ATOM 0 HG2 GLN A 92 17.418 15.546 -11.780 1.00 0.00 H new ATOM 0 HG3 GLN A 92 16.370 14.277 -11.179 1.00 0.00 H new ATOM 0 HE21 GLN A 92 14.214 15.059 -10.220 1.00 0.00 H new ATOM 0 HE22 GLN A 92 13.393 16.344 -11.113 1.00 0.00 H new ATOM 1298 N ALA A 93 19.611 15.865 -7.853 1.00 0.00 N ATOM 1299 CA ALA A 93 20.263 16.388 -6.659 1.00 0.00 C ATOM 1300 C ALA A 93 20.843 17.775 -6.913 1.00 0.00 C ATOM 1301 O ALA A 93 21.152 18.132 -8.050 1.00 0.00 O ATOM 1302 CB ALA A 93 21.354 15.435 -6.193 1.00 0.00 C ATOM 0 H ALA A 93 20.000 16.209 -8.731 1.00 0.00 H new ATOM 0 HA ALA A 93 19.512 16.475 -5.874 1.00 0.00 H new ATOM 0 HB1 ALA A 93 21.833 15.838 -5.301 1.00 0.00 H new ATOM 0 HB2 ALA A 93 20.915 14.464 -5.962 1.00 0.00 H new ATOM 0 HB3 ALA A 93 22.097 15.319 -6.982 1.00 0.00 H new ATOM 1308 N LYS A 94 20.988 18.555 -5.847 1.00 0.00 N ATOM 1309 CA LYS A 94 21.532 19.903 -5.953 1.00 0.00 C ATOM 1310 C LYS A 94 23.010 19.866 -6.328 1.00 0.00 C ATOM 1311 O LYS A 94 23.870 19.650 -5.474 1.00 0.00 O ATOM 1312 CB LYS A 94 21.348 20.655 -4.633 1.00 0.00 C ATOM 1313 CG LYS A 94 20.020 21.385 -4.528 1.00 0.00 C ATOM 1314 CD LYS A 94 18.874 20.423 -4.267 1.00 0.00 C ATOM 1315 CE LYS A 94 18.699 20.155 -2.780 1.00 0.00 C ATOM 1316 NZ LYS A 94 19.490 18.975 -2.331 1.00 0.00 N ATOM 0 H LYS A 94 20.736 18.276 -4.899 1.00 0.00 H new ATOM 0 HA LYS A 94 20.989 20.426 -6.740 1.00 0.00 H new ATOM 0 HB2 LYS A 94 21.431 19.948 -3.807 1.00 0.00 H new ATOM 0 HB3 LYS A 94 22.159 21.375 -4.519 1.00 0.00 H new ATOM 0 HG2 LYS A 94 20.070 22.119 -3.724 1.00 0.00 H new ATOM 0 HG3 LYS A 94 19.832 21.935 -5.450 1.00 0.00 H new ATOM 0 HD2 LYS A 94 17.951 20.836 -4.674 1.00 0.00 H new ATOM 0 HD3 LYS A 94 19.060 19.484 -4.788 1.00 0.00 H new ATOM 0 HE2 LYS A 94 19.006 21.034 -2.214 1.00 0.00 H new ATOM 0 HE3 LYS A 94 17.644 19.989 -2.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 94 18.918 18.402 -1.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 94 19.754 18.399 -3.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 94 20.351 19.299 -1.845 1.00 0.00 H new