USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=25 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 170:sc= -0.758 USER MOD Set 1.2: A 51 CYS SG : rot -117:sc= 0.255 USER MOD Set 1.3: A 70 CYS SG : rot 157:sc= -1.93 USER MOD Set 1.4: A 73 CYS SG : rot -53:sc= 0.527 USER MOD Set 2.1: A 31 CYS SG : rot 130:sc= 0.766 USER MOD Set 2.2: A 34 CYS SG : rot -74:sc= 1.03 USER MOD Set 2.3: A 84 CYS SG : rot 147:sc= 0.937 USER MOD Set 2.4: A 87 CYS SG : rot -60:sc= 1.38 USER MOD Single : A 28 MET CE :methyl 161:sc= -3.07 (180deg=-4.6!) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.0532 X(o=-0.053,f=0) USER MOD Single : A 37 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00599) USER MOD Single : A 39 ASN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 43 THR OG1 : rot -49:sc= 0.00805 USER MOD Single : A 44 LYS NZ :NH3+ -143:sc= -0.924 (180deg=-1.89) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 HIS : no HD1:sc= -0.164 X(o=-0.16,f=0) USER MOD Single : A 49 HIS : no HD1:sc=-0.00796 X(o=-0.008,f=-0.07) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= -0.46 USER MOD Single : A 56 MET CE :methyl -124:sc= -1.25 (180deg=-2.79!) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN :FLIP amide:sc= -0.0141 F(o=-0.56,f=-0.014) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl -146:sc= -1.01 (180deg=-1.31) USER MOD Single : A 68 SER OG : rot 180:sc=-0.00764 USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 78 SER OG : rot 7:sc= -0.192 USER MOD Single : A 82 SER OG : rot 180:sc= 0 USER MOD Single : A 92 GLN :FLIP amide:sc= -0.347 F(o=-2.4!,f=-0.35) USER MOD Single : A 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 381 N MET A 28 18.857 22.586 -8.988 1.00 0.00 N ATOM 382 CA MET A 28 18.068 21.381 -8.757 1.00 0.00 C ATOM 383 C MET A 28 17.769 20.668 -10.071 1.00 0.00 C ATOM 384 O MET A 28 16.909 21.098 -10.840 1.00 0.00 O ATOM 385 CB MET A 28 16.761 21.731 -8.043 1.00 0.00 C ATOM 386 CG MET A 28 16.951 22.134 -6.590 1.00 0.00 C ATOM 387 SD MET A 28 16.882 20.727 -5.464 1.00 0.00 S ATOM 388 CE MET A 28 18.476 19.969 -5.772 1.00 0.00 C ATOM 0 HA MET A 28 18.650 20.710 -8.125 1.00 0.00 H new ATOM 0 HB2 MET A 28 16.272 22.546 -8.577 1.00 0.00 H new ATOM 0 HB3 MET A 28 16.091 20.873 -8.089 1.00 0.00 H new ATOM 0 HG2 MET A 28 17.912 22.636 -6.479 1.00 0.00 H new ATOM 0 HG3 MET A 28 16.181 22.854 -6.313 1.00 0.00 H new ATOM 0 HE1 MET A 28 18.731 19.309 -4.943 1.00 0.00 H new ATOM 0 HE2 MET A 28 18.432 19.391 -6.695 1.00 0.00 H new ATOM 0 HE3 MET A 28 19.236 20.745 -5.866 1.00 0.00 H new ATOM 398 N ASP A 29 18.483 19.576 -10.322 1.00 0.00 N ATOM 399 CA ASP A 29 18.293 18.802 -11.544 1.00 0.00 C ATOM 400 C ASP A 29 18.350 17.306 -11.254 1.00 0.00 C ATOM 401 O ASP A 29 18.441 16.889 -10.098 1.00 0.00 O ATOM 402 CB ASP A 29 19.356 19.174 -12.579 1.00 0.00 C ATOM 403 CG ASP A 29 18.813 19.164 -13.995 1.00 0.00 C ATOM 404 OD1 ASP A 29 17.578 19.249 -14.158 1.00 0.00 O ATOM 405 OD2 ASP A 29 19.624 19.072 -14.940 1.00 0.00 O ATOM 0 H ASP A 29 19.199 19.207 -9.696 1.00 0.00 H new ATOM 0 HA ASP A 29 17.308 19.039 -11.945 1.00 0.00 H new ATOM 0 HB2 ASP A 29 19.750 20.164 -12.351 1.00 0.00 H new ATOM 0 HB3 ASP A 29 20.189 18.475 -12.507 1.00 0.00 H new ATOM 410 N THR A 30 18.295 16.501 -12.310 1.00 0.00 N ATOM 411 CA THR A 30 18.338 15.051 -12.169 1.00 0.00 C ATOM 412 C THR A 30 19.549 14.613 -11.354 1.00 0.00 C ATOM 413 O THR A 30 20.674 15.040 -11.616 1.00 0.00 O ATOM 414 CB THR A 30 18.378 14.354 -13.542 1.00 0.00 C ATOM 415 OG1 THR A 30 17.334 14.861 -14.380 1.00 0.00 O ATOM 416 CG2 THR A 30 18.226 12.848 -13.389 1.00 0.00 C ATOM 0 H THR A 30 18.221 16.829 -13.273 1.00 0.00 H new ATOM 0 HA THR A 30 17.427 14.757 -11.647 1.00 0.00 H new ATOM 0 HB THR A 30 19.344 14.561 -14.001 1.00 0.00 H new ATOM 0 HG1 THR A 30 17.368 14.414 -15.251 1.00 0.00 H new ATOM 0 HG21 THR A 30 18.257 12.377 -14.372 1.00 0.00 H new ATOM 0 HG22 THR A 30 19.039 12.461 -12.775 1.00 0.00 H new ATOM 0 HG23 THR A 30 17.272 12.625 -12.910 1.00 0.00 H new ATOM 424 N CYS A 31 19.313 13.759 -10.364 1.00 0.00 N ATOM 425 CA CYS A 31 20.385 13.263 -9.509 1.00 0.00 C ATOM 426 C CYS A 31 21.604 12.869 -10.339 1.00 0.00 C ATOM 427 O CYS A 31 21.505 12.669 -11.549 1.00 0.00 O ATOM 428 CB CYS A 31 19.901 12.063 -8.693 1.00 0.00 C ATOM 429 SG CYS A 31 21.073 11.514 -7.411 1.00 0.00 S ATOM 0 H CYS A 31 18.388 13.396 -10.134 1.00 0.00 H new ATOM 0 HA CYS A 31 20.674 14.064 -8.828 1.00 0.00 H new ATOM 0 HB2 CYS A 31 18.953 12.318 -8.219 1.00 0.00 H new ATOM 0 HB3 CYS A 31 19.705 11.232 -9.370 1.00 0.00 H new ATOM 0 HG CYS A 31 20.451 11.396 -6.276 1.00 0.00 H new ATOM 434 N GLU A 32 22.752 12.759 -9.678 1.00 0.00 N ATOM 435 CA GLU A 32 23.990 12.389 -10.355 1.00 0.00 C ATOM 436 C GLU A 32 24.492 11.033 -9.868 1.00 0.00 C ATOM 437 O GLU A 32 25.049 10.252 -10.640 1.00 0.00 O ATOM 438 CB GLU A 32 25.062 13.456 -10.123 1.00 0.00 C ATOM 439 CG GLU A 32 25.320 13.751 -8.655 1.00 0.00 C ATOM 440 CD GLU A 32 26.643 14.455 -8.425 1.00 0.00 C ATOM 441 OE1 GLU A 32 27.111 15.155 -9.346 1.00 0.00 O ATOM 442 OE2 GLU A 32 27.210 14.305 -7.322 1.00 0.00 O ATOM 0 H GLU A 32 22.851 12.921 -8.676 1.00 0.00 H new ATOM 0 HA GLU A 32 23.783 12.318 -11.423 1.00 0.00 H new ATOM 0 HB2 GLU A 32 25.993 13.131 -10.589 1.00 0.00 H new ATOM 0 HB3 GLU A 32 24.760 14.377 -10.622 1.00 0.00 H new ATOM 0 HG2 GLU A 32 24.511 14.369 -8.265 1.00 0.00 H new ATOM 0 HG3 GLU A 32 25.307 12.817 -8.093 1.00 0.00 H new ATOM 449 N ARG A 33 24.292 10.761 -8.583 1.00 0.00 N ATOM 450 CA ARG A 33 24.726 9.501 -7.992 1.00 0.00 C ATOM 451 C ARG A 33 23.946 8.328 -8.579 1.00 0.00 C ATOM 452 O ARG A 33 24.521 7.293 -8.916 1.00 0.00 O ATOM 453 CB ARG A 33 24.548 9.537 -6.473 1.00 0.00 C ATOM 454 CG ARG A 33 25.483 8.599 -5.728 1.00 0.00 C ATOM 455 CD ARG A 33 25.226 8.631 -4.229 1.00 0.00 C ATOM 456 NE ARG A 33 26.118 7.733 -3.501 1.00 0.00 N ATOM 457 CZ ARG A 33 27.085 8.153 -2.693 1.00 0.00 C ATOM 458 NH1 ARG A 33 27.282 9.451 -2.509 1.00 0.00 N ATOM 459 NH2 ARG A 33 27.856 7.274 -2.065 1.00 0.00 N ATOM 0 H ARG A 33 23.832 11.396 -7.931 1.00 0.00 H new ATOM 0 HA ARG A 33 25.782 9.365 -8.224 1.00 0.00 H new ATOM 0 HB2 ARG A 33 24.712 10.555 -6.121 1.00 0.00 H new ATOM 0 HB3 ARG A 33 23.518 9.278 -6.230 1.00 0.00 H new ATOM 0 HG2 ARG A 33 25.352 7.583 -6.099 1.00 0.00 H new ATOM 0 HG3 ARG A 33 26.517 8.880 -5.927 1.00 0.00 H new ATOM 0 HD2 ARG A 33 25.357 9.649 -3.861 1.00 0.00 H new ATOM 0 HD3 ARG A 33 24.191 8.351 -4.033 1.00 0.00 H new ATOM 0 HE ARG A 33 25.992 6.728 -3.619 1.00 0.00 H new ATOM 0 HH11 ARG A 33 26.690 10.130 -2.988 1.00 0.00 H new ATOM 0 HH12 ARG A 33 28.025 9.771 -1.888 1.00 0.00 H new ATOM 0 HH21 ARG A 33 27.706 6.274 -2.203 1.00 0.00 H new ATOM 0 HH22 ARG A 33 28.598 7.598 -1.445 1.00 0.00 H new ATOM 473 N CYS A 34 22.633 8.498 -8.697 1.00 0.00 N ATOM 474 CA CYS A 34 21.773 7.455 -9.242 1.00 0.00 C ATOM 475 C CYS A 34 21.393 7.763 -10.687 1.00 0.00 C ATOM 476 O CYS A 34 20.831 6.920 -11.385 1.00 0.00 O ATOM 477 CB CYS A 34 20.510 7.310 -8.391 1.00 0.00 C ATOM 478 SG CYS A 34 19.424 8.772 -8.418 1.00 0.00 S ATOM 0 H CYS A 34 22.142 9.349 -8.422 1.00 0.00 H new ATOM 0 HA CYS A 34 22.326 6.516 -9.223 1.00 0.00 H new ATOM 0 HB2 CYS A 34 19.946 6.445 -8.741 1.00 0.00 H new ATOM 0 HB3 CYS A 34 20.801 7.105 -7.361 1.00 0.00 H new ATOM 0 HG CYS A 34 19.953 9.719 -7.702 1.00 0.00 H new ATOM 483 N ASN A 35 21.705 8.976 -11.130 1.00 0.00 N ATOM 484 CA ASN A 35 21.396 9.396 -12.492 1.00 0.00 C ATOM 485 C ASN A 35 19.890 9.383 -12.737 1.00 0.00 C ATOM 486 O ASN A 35 19.431 9.033 -13.824 1.00 0.00 O ATOM 487 CB ASN A 35 22.097 8.484 -13.500 1.00 0.00 C ATOM 488 CG ASN A 35 23.597 8.704 -13.535 1.00 0.00 C ATOM 489 OD1 ASN A 35 24.377 7.781 -13.299 1.00 0.00 O ATOM 490 ND2 ASN A 35 24.007 9.932 -13.830 1.00 0.00 N ATOM 0 H ASN A 35 22.172 9.686 -10.566 1.00 0.00 H new ATOM 0 HA ASN A 35 21.758 10.416 -12.623 1.00 0.00 H new ATOM 0 HB2 ASN A 35 21.891 7.444 -13.249 1.00 0.00 H new ATOM 0 HB3 ASN A 35 21.684 8.660 -14.493 1.00 0.00 H new ATOM 0 HD21 ASN A 35 25.005 10.141 -13.868 1.00 0.00 H new ATOM 0 HD22 ASN A 35 23.324 10.666 -14.019 1.00 0.00 H new ATOM 497 N GLY A 36 19.127 9.766 -11.718 1.00 0.00 N ATOM 498 CA GLY A 36 17.681 9.791 -11.843 1.00 0.00 C ATOM 499 C GLY A 36 17.070 8.405 -11.788 1.00 0.00 C ATOM 500 O GLY A 36 16.033 8.150 -12.400 1.00 0.00 O ATOM 0 H GLY A 36 19.484 10.059 -10.809 1.00 0.00 H new ATOM 0 HA2 GLY A 36 17.261 10.402 -11.044 1.00 0.00 H new ATOM 0 HA3 GLY A 36 17.409 10.267 -12.785 1.00 0.00 H new ATOM 504 N LYS A 37 17.714 7.506 -11.052 1.00 0.00 N ATOM 505 CA LYS A 37 17.229 6.137 -10.918 1.00 0.00 C ATOM 506 C LYS A 37 16.513 5.942 -9.586 1.00 0.00 C ATOM 507 O LYS A 37 15.382 5.458 -9.543 1.00 0.00 O ATOM 508 CB LYS A 37 18.392 5.149 -11.034 1.00 0.00 C ATOM 509 CG LYS A 37 18.984 5.066 -12.430 1.00 0.00 C ATOM 510 CD LYS A 37 18.185 4.129 -13.320 1.00 0.00 C ATOM 511 CE LYS A 37 18.511 2.672 -13.030 1.00 0.00 C ATOM 512 NZ LYS A 37 19.807 2.261 -13.639 1.00 0.00 N ATOM 0 H LYS A 37 18.574 7.701 -10.539 1.00 0.00 H new ATOM 0 HA LYS A 37 16.519 5.949 -11.723 1.00 0.00 H new ATOM 0 HB2 LYS A 37 19.175 5.439 -10.333 1.00 0.00 H new ATOM 0 HB3 LYS A 37 18.048 4.159 -10.735 1.00 0.00 H new ATOM 0 HG2 LYS A 37 19.008 6.060 -12.876 1.00 0.00 H new ATOM 0 HG3 LYS A 37 20.016 4.719 -12.369 1.00 0.00 H new ATOM 0 HD2 LYS A 37 17.120 4.302 -13.168 1.00 0.00 H new ATOM 0 HD3 LYS A 37 18.398 4.349 -14.366 1.00 0.00 H new ATOM 0 HE2 LYS A 37 18.551 2.517 -11.952 1.00 0.00 H new ATOM 0 HE3 LYS A 37 17.712 2.038 -13.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 19.968 1.249 -13.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 19.779 2.433 -14.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 20.580 2.814 -13.217 1.00 0.00 H new ATOM 526 N GLY A 38 17.178 6.323 -8.499 1.00 0.00 N ATOM 527 CA GLY A 38 16.588 6.183 -7.181 1.00 0.00 C ATOM 528 C GLY A 38 17.197 5.042 -6.391 1.00 0.00 C ATOM 529 O GLY A 38 16.625 4.589 -5.401 1.00 0.00 O ATOM 0 H GLY A 38 18.115 6.726 -8.508 1.00 0.00 H new ATOM 0 HA2 GLY A 38 16.717 7.113 -6.628 1.00 0.00 H new ATOM 0 HA3 GLY A 38 15.515 6.019 -7.282 1.00 0.00 H new ATOM 533 N ASN A 39 18.362 4.576 -6.831 1.00 0.00 N ATOM 534 CA ASN A 39 19.049 3.479 -6.159 1.00 0.00 C ATOM 535 C ASN A 39 20.561 3.670 -6.213 1.00 0.00 C ATOM 536 O ASN A 39 21.083 4.316 -7.121 1.00 0.00 O ATOM 537 CB ASN A 39 18.669 2.143 -6.801 1.00 0.00 C ATOM 538 CG ASN A 39 19.428 1.884 -8.088 1.00 0.00 C ATOM 539 OD1 ASN A 39 19.446 2.721 -8.991 1.00 0.00 O ATOM 540 ND2 ASN A 39 20.059 0.719 -8.179 1.00 0.00 N ATOM 0 H ASN A 39 18.849 4.941 -7.649 1.00 0.00 H new ATOM 0 HA ASN A 39 18.739 3.474 -5.114 1.00 0.00 H new ATOM 0 HB2 ASN A 39 18.867 1.335 -6.097 1.00 0.00 H new ATOM 0 HB3 ASN A 39 17.598 2.133 -7.005 1.00 0.00 H new ATOM 0 HD21 ASN A 39 20.585 0.489 -9.022 1.00 0.00 H new ATOM 0 HD22 ASN A 39 20.017 0.055 -7.406 1.00 0.00 H new ATOM 547 N GLU A 40 21.259 3.102 -5.234 1.00 0.00 N ATOM 548 CA GLU A 40 22.712 3.211 -5.170 1.00 0.00 C ATOM 549 C GLU A 40 23.362 2.523 -6.367 1.00 0.00 C ATOM 550 O GLU A 40 22.959 1.437 -6.785 1.00 0.00 O ATOM 551 CB GLU A 40 23.235 2.598 -3.869 1.00 0.00 C ATOM 552 CG GLU A 40 22.674 3.254 -2.619 1.00 0.00 C ATOM 553 CD GLU A 40 23.501 2.956 -1.383 1.00 0.00 C ATOM 554 OE1 GLU A 40 24.738 2.835 -1.511 1.00 0.00 O ATOM 555 OE2 GLU A 40 22.912 2.845 -0.288 1.00 0.00 O ATOM 0 H GLU A 40 20.842 2.562 -4.475 1.00 0.00 H new ATOM 0 HA GLU A 40 22.973 4.269 -5.195 1.00 0.00 H new ATOM 0 HB2 GLU A 40 22.990 1.536 -3.853 1.00 0.00 H new ATOM 0 HB3 GLU A 40 24.322 2.674 -3.853 1.00 0.00 H new ATOM 0 HG2 GLU A 40 22.627 4.333 -2.769 1.00 0.00 H new ATOM 0 HG3 GLU A 40 21.652 2.910 -2.460 1.00 0.00 H new ATOM 562 N PRO A 41 24.393 3.169 -6.932 1.00 0.00 N ATOM 563 CA PRO A 41 25.121 2.638 -8.089 1.00 0.00 C ATOM 564 C PRO A 41 25.956 1.413 -7.735 1.00 0.00 C ATOM 565 O PRO A 41 26.695 0.892 -8.569 1.00 0.00 O ATOM 566 CB PRO A 41 26.026 3.801 -8.501 1.00 0.00 C ATOM 567 CG PRO A 41 26.211 4.598 -7.256 1.00 0.00 C ATOM 568 CD PRO A 41 24.927 4.466 -6.486 1.00 0.00 C ATOM 0 HA PRO A 41 24.447 2.304 -8.878 1.00 0.00 H new ATOM 0 HB2 PRO A 41 26.980 3.442 -8.887 1.00 0.00 H new ATOM 0 HB3 PRO A 41 25.568 4.399 -9.289 1.00 0.00 H new ATOM 0 HG2 PRO A 41 27.055 4.225 -6.675 1.00 0.00 H new ATOM 0 HG3 PRO A 41 26.421 5.642 -7.488 1.00 0.00 H new ATOM 0 HD2 PRO A 41 25.101 4.480 -5.410 1.00 0.00 H new ATOM 0 HD3 PRO A 41 24.239 5.282 -6.709 1.00 0.00 H new ATOM 576 N GLY A 42 25.833 0.956 -6.493 1.00 0.00 N ATOM 577 CA GLY A 42 26.582 -0.206 -6.051 1.00 0.00 C ATOM 578 C GLY A 42 25.741 -1.158 -5.224 1.00 0.00 C ATOM 579 O GLY A 42 26.251 -1.829 -4.326 1.00 0.00 O ATOM 0 H GLY A 42 25.228 1.370 -5.784 1.00 0.00 H new ATOM 0 HA2 GLY A 42 26.974 -0.734 -6.920 1.00 0.00 H new ATOM 0 HA3 GLY A 42 27.440 0.121 -5.463 1.00 0.00 H new ATOM 583 N THR A 43 24.448 -1.219 -5.527 1.00 0.00 N ATOM 584 CA THR A 43 23.534 -2.094 -4.803 1.00 0.00 C ATOM 585 C THR A 43 22.852 -3.077 -5.747 1.00 0.00 C ATOM 586 O THR A 43 22.982 -2.976 -6.967 1.00 0.00 O ATOM 587 CB THR A 43 22.456 -1.286 -4.055 1.00 0.00 C ATOM 588 OG1 THR A 43 21.890 -0.301 -4.927 1.00 0.00 O ATOM 589 CG2 THR A 43 23.044 -0.606 -2.828 1.00 0.00 C ATOM 0 H THR A 43 24.010 -0.673 -6.269 1.00 0.00 H new ATOM 0 HA THR A 43 24.132 -2.646 -4.078 1.00 0.00 H new ATOM 0 HB THR A 43 21.676 -1.975 -3.730 1.00 0.00 H new ATOM 0 HG1 THR A 43 22.609 0.200 -5.366 1.00 0.00 H new ATOM 0 HG21 THR A 43 22.265 -0.042 -2.316 1.00 0.00 H new ATOM 0 HG22 THR A 43 23.449 -1.360 -2.153 1.00 0.00 H new ATOM 0 HG23 THR A 43 23.841 0.072 -3.134 1.00 0.00 H new ATOM 597 N LYS A 44 22.123 -4.030 -5.175 1.00 0.00 N ATOM 598 CA LYS A 44 21.418 -5.032 -5.965 1.00 0.00 C ATOM 599 C LYS A 44 19.969 -4.618 -6.201 1.00 0.00 C ATOM 600 O LYS A 44 19.476 -3.670 -5.589 1.00 0.00 O ATOM 601 CB LYS A 44 21.463 -6.390 -5.261 1.00 0.00 C ATOM 602 CG LYS A 44 20.455 -6.524 -4.133 1.00 0.00 C ATOM 603 CD LYS A 44 20.490 -7.912 -3.515 1.00 0.00 C ATOM 604 CE LYS A 44 19.748 -8.924 -4.375 1.00 0.00 C ATOM 605 NZ LYS A 44 18.286 -8.644 -4.424 1.00 0.00 N ATOM 0 H LYS A 44 22.005 -4.129 -4.167 1.00 0.00 H new ATOM 0 HA LYS A 44 21.916 -5.113 -6.931 1.00 0.00 H new ATOM 0 HB2 LYS A 44 21.282 -7.176 -5.994 1.00 0.00 H new ATOM 0 HB3 LYS A 44 22.465 -6.550 -4.863 1.00 0.00 H new ATOM 0 HG2 LYS A 44 20.664 -5.778 -3.366 1.00 0.00 H new ATOM 0 HG3 LYS A 44 19.454 -6.319 -4.512 1.00 0.00 H new ATOM 0 HD2 LYS A 44 21.525 -8.229 -3.389 1.00 0.00 H new ATOM 0 HD3 LYS A 44 20.043 -7.880 -2.521 1.00 0.00 H new ATOM 0 HE2 LYS A 44 20.155 -8.909 -5.386 1.00 0.00 H new ATOM 0 HE3 LYS A 44 19.913 -9.926 -3.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 17.761 -9.542 -4.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 18.011 -8.086 -3.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 18.064 -8.109 -5.287 1.00 0.00 H new ATOM 619 N VAL A 45 19.290 -5.335 -7.091 1.00 0.00 N ATOM 620 CA VAL A 45 17.897 -5.044 -7.406 1.00 0.00 C ATOM 621 C VAL A 45 17.119 -6.323 -7.693 1.00 0.00 C ATOM 622 O VAL A 45 17.663 -7.282 -8.239 1.00 0.00 O ATOM 623 CB VAL A 45 17.781 -4.102 -8.619 1.00 0.00 C ATOM 624 CG1 VAL A 45 16.320 -3.833 -8.949 1.00 0.00 C ATOM 625 CG2 VAL A 45 18.525 -2.801 -8.357 1.00 0.00 C ATOM 0 H VAL A 45 19.683 -6.122 -7.607 1.00 0.00 H new ATOM 0 HA VAL A 45 17.471 -4.552 -6.531 1.00 0.00 H new ATOM 0 HB VAL A 45 18.239 -4.589 -9.480 1.00 0.00 H new ATOM 0 HG11 VAL A 45 16.258 -3.166 -9.809 1.00 0.00 H new ATOM 0 HG12 VAL A 45 15.821 -4.773 -9.183 1.00 0.00 H new ATOM 0 HG13 VAL A 45 15.833 -3.367 -8.092 1.00 0.00 H new ATOM 0 HG21 VAL A 45 18.432 -2.148 -9.225 1.00 0.00 H new ATOM 0 HG22 VAL A 45 18.098 -2.307 -7.484 1.00 0.00 H new ATOM 0 HG23 VAL A 45 19.578 -3.015 -8.175 1.00 0.00 H new ATOM 635 N GLN A 46 15.843 -6.329 -7.322 1.00 0.00 N ATOM 636 CA GLN A 46 14.990 -7.491 -7.540 1.00 0.00 C ATOM 637 C GLN A 46 13.905 -7.186 -8.568 1.00 0.00 C ATOM 638 O GLN A 46 13.267 -6.134 -8.518 1.00 0.00 O ATOM 639 CB GLN A 46 14.350 -7.935 -6.223 1.00 0.00 C ATOM 640 CG GLN A 46 15.351 -8.460 -5.207 1.00 0.00 C ATOM 641 CD GLN A 46 14.738 -9.461 -4.247 1.00 0.00 C ATOM 642 OE1 GLN A 46 14.702 -10.661 -4.523 1.00 0.00 O ATOM 643 NE2 GLN A 46 14.252 -8.972 -3.113 1.00 0.00 N ATOM 0 H GLN A 46 15.377 -5.543 -6.869 1.00 0.00 H new ATOM 0 HA GLN A 46 15.612 -8.299 -7.925 1.00 0.00 H new ATOM 0 HB2 GLN A 46 13.811 -7.093 -5.788 1.00 0.00 H new ATOM 0 HB3 GLN A 46 13.614 -8.712 -6.430 1.00 0.00 H new ATOM 0 HG2 GLN A 46 16.184 -8.929 -5.732 1.00 0.00 H new ATOM 0 HG3 GLN A 46 15.761 -7.624 -4.641 1.00 0.00 H new ATOM 0 HE21 GLN A 46 14.303 -7.971 -2.926 1.00 0.00 H new ATOM 0 HE22 GLN A 46 13.827 -9.598 -2.428 1.00 0.00 H new ATOM 652 N HIS A 47 13.703 -8.112 -9.500 1.00 0.00 N ATOM 653 CA HIS A 47 12.695 -7.941 -10.541 1.00 0.00 C ATOM 654 C HIS A 47 11.299 -7.841 -9.934 1.00 0.00 C ATOM 655 O HIS A 47 10.885 -8.703 -9.157 1.00 0.00 O ATOM 656 CB HIS A 47 12.751 -9.105 -11.530 1.00 0.00 C ATOM 657 CG HIS A 47 11.753 -8.995 -12.641 1.00 0.00 C ATOM 658 ND1 HIS A 47 12.019 -8.351 -13.831 1.00 0.00 N ATOM 659 CD2 HIS A 47 10.484 -9.454 -12.739 1.00 0.00 C ATOM 660 CE1 HIS A 47 10.956 -8.417 -14.612 1.00 0.00 C ATOM 661 NE2 HIS A 47 10.010 -9.082 -13.973 1.00 0.00 N ATOM 0 H HIS A 47 14.223 -8.988 -9.556 1.00 0.00 H new ATOM 0 HA HIS A 47 12.909 -7.013 -11.071 1.00 0.00 H new ATOM 0 HB2 HIS A 47 13.753 -9.161 -11.956 1.00 0.00 H new ATOM 0 HB3 HIS A 47 12.582 -10.037 -10.991 1.00 0.00 H new ATOM 0 HD2 HIS A 47 9.944 -10.010 -11.987 1.00 0.00 H new ATOM 0 HE1 HIS A 47 10.874 -7.999 -15.604 1.00 0.00 H new ATOM 0 HE2 HIS A 47 9.079 -9.286 -14.337 1.00 0.00 H new ATOM 669 N CYS A 48 10.578 -6.784 -10.292 1.00 0.00 N ATOM 670 CA CYS A 48 9.229 -6.570 -9.782 1.00 0.00 C ATOM 671 C CYS A 48 8.204 -7.333 -10.617 1.00 0.00 C ATOM 672 O CYS A 48 8.392 -7.535 -11.817 1.00 0.00 O ATOM 673 CB CYS A 48 8.892 -5.078 -9.781 1.00 0.00 C ATOM 674 SG CYS A 48 7.268 -4.682 -9.055 1.00 0.00 S ATOM 0 H CYS A 48 10.906 -6.062 -10.934 1.00 0.00 H new ATOM 0 HA CYS A 48 9.191 -6.945 -8.759 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.665 -4.542 -9.230 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.919 -4.710 -10.807 1.00 0.00 H new ATOM 0 HG CYS A 48 7.163 -3.395 -8.903 1.00 0.00 H new ATOM 679 N HIS A 49 7.119 -7.753 -9.974 1.00 0.00 N ATOM 680 CA HIS A 49 6.064 -8.493 -10.657 1.00 0.00 C ATOM 681 C HIS A 49 4.898 -7.575 -11.009 1.00 0.00 C ATOM 682 O HIS A 49 4.371 -7.623 -12.121 1.00 0.00 O ATOM 683 CB HIS A 49 5.574 -9.648 -9.783 1.00 0.00 C ATOM 684 CG HIS A 49 4.782 -10.673 -10.534 1.00 0.00 C ATOM 685 ND1 HIS A 49 5.236 -11.278 -11.687 1.00 0.00 N ATOM 686 CD2 HIS A 49 3.560 -11.202 -10.290 1.00 0.00 C ATOM 687 CE1 HIS A 49 4.327 -12.133 -12.121 1.00 0.00 C ATOM 688 NE2 HIS A 49 3.300 -12.106 -11.291 1.00 0.00 N ATOM 0 H HIS A 49 6.947 -7.594 -8.981 1.00 0.00 H new ATOM 0 HA HIS A 49 6.477 -8.897 -11.581 1.00 0.00 H new ATOM 0 HB2 HIS A 49 6.434 -10.133 -9.320 1.00 0.00 H new ATOM 0 HB3 HIS A 49 4.961 -9.247 -8.976 1.00 0.00 H new ATOM 0 HD2 HIS A 49 2.910 -10.959 -9.462 1.00 0.00 H new ATOM 0 HE1 HIS A 49 4.410 -12.749 -13.004 1.00 0.00 H new ATOM 0 HE2 HIS A 49 2.452 -12.665 -11.379 1.00 0.00 H new ATOM 696 N TYR A 50 4.499 -6.741 -10.056 1.00 0.00 N ATOM 697 CA TYR A 50 3.393 -5.814 -10.264 1.00 0.00 C ATOM 698 C TYR A 50 3.363 -5.317 -11.706 1.00 0.00 C ATOM 699 O TYR A 50 2.395 -5.540 -12.433 1.00 0.00 O ATOM 700 CB TYR A 50 3.506 -4.627 -9.306 1.00 0.00 C ATOM 701 CG TYR A 50 2.796 -4.843 -7.988 1.00 0.00 C ATOM 702 CD1 TYR A 50 3.110 -5.927 -7.177 1.00 0.00 C ATOM 703 CD2 TYR A 50 1.812 -3.964 -7.554 1.00 0.00 C ATOM 704 CE1 TYR A 50 2.463 -6.129 -5.973 1.00 0.00 C ATOM 705 CE2 TYR A 50 1.162 -4.156 -6.351 1.00 0.00 C ATOM 706 CZ TYR A 50 1.491 -5.240 -5.564 1.00 0.00 C ATOM 707 OH TYR A 50 0.844 -5.437 -4.366 1.00 0.00 O ATOM 0 H TYR A 50 4.925 -6.688 -9.131 1.00 0.00 H new ATOM 0 HA TYR A 50 2.464 -6.347 -10.062 1.00 0.00 H new ATOM 0 HB2 TYR A 50 4.560 -4.426 -9.113 1.00 0.00 H new ATOM 0 HB3 TYR A 50 3.096 -3.740 -9.789 1.00 0.00 H new ATOM 0 HD1 TYR A 50 3.873 -6.623 -7.493 1.00 0.00 H new ATOM 0 HD2 TYR A 50 1.551 -3.115 -8.168 1.00 0.00 H new ATOM 0 HE1 TYR A 50 2.717 -6.978 -5.356 1.00 0.00 H new ATOM 0 HE2 TYR A 50 0.400 -3.462 -6.028 1.00 0.00 H new ATOM 0 HH TYR A 50 0.190 -4.721 -4.226 1.00 0.00 H new ATOM 717 N CYS A 51 4.432 -4.641 -12.114 1.00 0.00 N ATOM 718 CA CYS A 51 4.531 -4.111 -13.468 1.00 0.00 C ATOM 719 C CYS A 51 5.267 -5.087 -14.382 1.00 0.00 C ATOM 720 O CYS A 51 4.910 -5.251 -15.548 1.00 0.00 O ATOM 721 CB CYS A 51 5.253 -2.762 -13.459 1.00 0.00 C ATOM 722 SG CYS A 51 6.795 -2.750 -12.488 1.00 0.00 S ATOM 0 H CYS A 51 5.242 -4.447 -11.525 1.00 0.00 H new ATOM 0 HA CYS A 51 3.520 -3.972 -13.851 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.481 -2.477 -14.486 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.579 -2.004 -13.060 1.00 0.00 H new ATOM 0 HG CYS A 51 6.681 -1.910 -11.503 1.00 0.00 H new ATOM 727 N GLY A 52 6.296 -5.733 -13.843 1.00 0.00 N ATOM 728 CA GLY A 52 7.066 -6.684 -14.622 1.00 0.00 C ATOM 729 C GLY A 52 8.220 -6.033 -15.358 1.00 0.00 C ATOM 730 O GLY A 52 8.738 -6.585 -16.327 1.00 0.00 O ATOM 0 H GLY A 52 6.610 -5.614 -12.880 1.00 0.00 H new ATOM 0 HA2 GLY A 52 7.452 -7.461 -13.962 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.411 -7.174 -15.342 1.00 0.00 H new ATOM 734 N GLY A 53 8.623 -4.852 -14.897 1.00 0.00 N ATOM 735 CA GLY A 53 9.719 -4.143 -15.531 1.00 0.00 C ATOM 736 C GLY A 53 9.240 -3.120 -16.542 1.00 0.00 C ATOM 737 O GLY A 53 9.885 -2.902 -17.567 1.00 0.00 O ATOM 0 H GLY A 53 8.210 -4.374 -14.096 1.00 0.00 H new ATOM 0 HA2 GLY A 53 10.314 -3.643 -14.767 1.00 0.00 H new ATOM 0 HA3 GLY A 53 10.373 -4.860 -16.027 1.00 0.00 H new ATOM 741 N SER A 54 8.104 -2.492 -16.253 1.00 0.00 N ATOM 742 CA SER A 54 7.536 -1.490 -17.148 1.00 0.00 C ATOM 743 C SER A 54 7.258 -0.190 -16.400 1.00 0.00 C ATOM 744 O SER A 54 7.309 0.895 -16.978 1.00 0.00 O ATOM 745 CB SER A 54 6.246 -2.014 -17.780 1.00 0.00 C ATOM 746 OG SER A 54 5.233 -2.187 -16.804 1.00 0.00 O ATOM 0 H SER A 54 7.559 -2.659 -15.407 1.00 0.00 H new ATOM 0 HA SER A 54 8.262 -1.288 -17.936 1.00 0.00 H new ATOM 0 HB2 SER A 54 5.903 -1.317 -18.545 1.00 0.00 H new ATOM 0 HB3 SER A 54 6.441 -2.964 -18.278 1.00 0.00 H new ATOM 0 HG SER A 54 4.418 -2.521 -17.234 1.00 0.00 H new ATOM 752 N GLY A 55 6.964 -0.308 -15.109 1.00 0.00 N ATOM 753 CA GLY A 55 6.682 0.865 -14.302 1.00 0.00 C ATOM 754 C GLY A 55 5.218 1.254 -14.337 1.00 0.00 C ATOM 755 O GLY A 55 4.874 2.421 -14.149 1.00 0.00 O ATOM 0 H GLY A 55 6.916 -1.195 -14.607 1.00 0.00 H new ATOM 0 HA2 GLY A 55 6.979 0.673 -13.271 1.00 0.00 H new ATOM 0 HA3 GLY A 55 7.285 1.700 -14.657 1.00 0.00 H new ATOM 759 N MET A 56 4.352 0.276 -14.581 1.00 0.00 N ATOM 760 CA MET A 56 2.916 0.523 -14.641 1.00 0.00 C ATOM 761 C MET A 56 2.142 -0.598 -13.955 1.00 0.00 C ATOM 762 O MET A 56 2.431 -1.777 -14.158 1.00 0.00 O ATOM 763 CB MET A 56 2.461 0.658 -16.095 1.00 0.00 C ATOM 764 CG MET A 56 1.035 1.164 -16.241 1.00 0.00 C ATOM 765 SD MET A 56 0.944 2.961 -16.349 1.00 0.00 S ATOM 766 CE MET A 56 -0.072 3.335 -14.922 1.00 0.00 C ATOM 0 H MET A 56 4.620 -0.695 -14.740 1.00 0.00 H new ATOM 0 HA MET A 56 2.711 1.456 -14.116 1.00 0.00 H new ATOM 0 HB2 MET A 56 3.134 1.338 -16.616 1.00 0.00 H new ATOM 0 HB3 MET A 56 2.546 -0.312 -16.585 1.00 0.00 H new ATOM 0 HG2 MET A 56 0.588 0.727 -17.134 1.00 0.00 H new ATOM 0 HG3 MET A 56 0.444 0.825 -15.390 1.00 0.00 H new ATOM 0 HE1 MET A 56 -0.945 3.907 -15.237 1.00 0.00 H new ATOM 0 HE2 MET A 56 -0.396 2.406 -14.453 1.00 0.00 H new ATOM 0 HE3 MET A 56 0.506 3.920 -14.207 1.00 0.00 H new ATOM 776 N GLU A 57 1.159 -0.223 -13.143 1.00 0.00 N ATOM 777 CA GLU A 57 0.346 -1.198 -12.427 1.00 0.00 C ATOM 778 C GLU A 57 -1.093 -1.185 -12.936 1.00 0.00 C ATOM 779 O GLU A 57 -1.594 -0.156 -13.390 1.00 0.00 O ATOM 780 CB GLU A 57 0.369 -0.910 -10.924 1.00 0.00 C ATOM 781 CG GLU A 57 -0.788 -1.539 -10.166 1.00 0.00 C ATOM 782 CD GLU A 57 -0.674 -3.048 -10.076 1.00 0.00 C ATOM 783 OE1 GLU A 57 0.439 -3.573 -10.293 1.00 0.00 O ATOM 784 OE2 GLU A 57 -1.696 -3.705 -9.789 1.00 0.00 O ATOM 0 H GLU A 57 0.907 0.749 -12.965 1.00 0.00 H new ATOM 0 HA GLU A 57 0.768 -2.187 -12.607 1.00 0.00 H new ATOM 0 HB2 GLU A 57 1.307 -1.276 -10.507 1.00 0.00 H new ATOM 0 HB3 GLU A 57 0.350 0.169 -10.769 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -0.829 -1.121 -9.160 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -1.725 -1.278 -10.658 1.00 0.00 H new ATOM 791 N THR A 58 -1.752 -2.337 -12.858 1.00 0.00 N ATOM 792 CA THR A 58 -3.131 -2.461 -13.313 1.00 0.00 C ATOM 793 C THR A 58 -4.064 -2.793 -12.154 1.00 0.00 C ATOM 794 O THR A 58 -3.849 -3.767 -11.431 1.00 0.00 O ATOM 795 CB THR A 58 -3.271 -3.546 -14.396 1.00 0.00 C ATOM 796 OG1 THR A 58 -2.276 -3.358 -15.409 1.00 0.00 O ATOM 797 CG2 THR A 58 -4.656 -3.508 -15.025 1.00 0.00 C ATOM 0 H THR A 58 -1.352 -3.198 -12.484 1.00 0.00 H new ATOM 0 HA THR A 58 -3.411 -1.497 -13.738 1.00 0.00 H new ATOM 0 HB THR A 58 -3.130 -4.519 -13.925 1.00 0.00 H new ATOM 0 HG1 THR A 58 -2.371 -4.053 -16.093 1.00 0.00 H new ATOM 0 HG21 THR A 58 -4.731 -4.284 -15.787 1.00 0.00 H new ATOM 0 HG22 THR A 58 -5.409 -3.680 -14.256 1.00 0.00 H new ATOM 0 HG23 THR A 58 -4.821 -2.533 -15.483 1.00 0.00 H new ATOM 805 N ILE A 59 -5.100 -1.979 -11.982 1.00 0.00 N ATOM 806 CA ILE A 59 -6.067 -2.189 -10.911 1.00 0.00 C ATOM 807 C ILE A 59 -7.357 -2.801 -11.447 1.00 0.00 C ATOM 808 O ILE A 59 -8.065 -2.184 -12.241 1.00 0.00 O ATOM 809 CB ILE A 59 -6.400 -0.871 -10.187 1.00 0.00 C ATOM 810 CG1 ILE A 59 -5.128 -0.246 -9.609 1.00 0.00 C ATOM 811 CG2 ILE A 59 -7.424 -1.114 -9.089 1.00 0.00 C ATOM 812 CD1 ILE A 59 -4.368 0.605 -10.601 1.00 0.00 C ATOM 0 H ILE A 59 -5.291 -1.168 -12.570 1.00 0.00 H new ATOM 0 HA ILE A 59 -5.608 -2.878 -10.202 1.00 0.00 H new ATOM 0 HB ILE A 59 -6.829 -0.175 -10.908 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -5.393 0.365 -8.746 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.474 -1.040 -9.248 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -7.649 -0.173 -8.587 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -8.337 -1.519 -9.526 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -7.021 -1.824 -8.366 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.479 1.015 -10.122 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -4.072 -0.007 -11.453 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -5.005 1.421 -10.944 1.00 0.00 H new ATOM 824 N ASN A 60 -7.655 -4.018 -11.006 1.00 0.00 N ATOM 825 CA ASN A 60 -8.861 -4.714 -11.440 1.00 0.00 C ATOM 826 C ASN A 60 -10.042 -4.372 -10.536 1.00 0.00 C ATOM 827 O ASN A 60 -10.185 -4.926 -9.446 1.00 0.00 O ATOM 828 CB ASN A 60 -8.629 -6.227 -11.443 1.00 0.00 C ATOM 829 CG ASN A 60 -7.876 -6.693 -12.674 1.00 0.00 C ATOM 830 OD1 ASN A 60 -8.406 -6.372 -13.849 1.00 0.00 O flip ATOM 831 ND2 ASN A 60 -6.830 -7.334 -12.570 1.00 0.00 N flip ATOM 0 H ASN A 60 -7.078 -4.543 -10.348 1.00 0.00 H new ATOM 0 HA ASN A 60 -9.094 -4.386 -12.453 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -8.070 -6.508 -10.550 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -9.590 -6.739 -11.392 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -6.459 -7.558 -11.647 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -6.334 -7.641 -13.407 1.00 0.00 H new ATOM 838 N THR A 61 -10.887 -3.455 -10.998 1.00 0.00 N ATOM 839 CA THR A 61 -12.055 -3.038 -10.232 1.00 0.00 C ATOM 840 C THR A 61 -13.327 -3.150 -11.065 1.00 0.00 C ATOM 841 O THR A 61 -13.491 -2.450 -12.063 1.00 0.00 O ATOM 842 CB THR A 61 -11.910 -1.589 -9.730 1.00 0.00 C ATOM 843 OG1 THR A 61 -13.189 -1.073 -9.346 1.00 0.00 O ATOM 844 CG2 THR A 61 -11.301 -0.702 -10.806 1.00 0.00 C ATOM 0 H THR A 61 -10.784 -2.987 -11.899 1.00 0.00 H new ATOM 0 HA THR A 61 -12.125 -3.707 -9.374 1.00 0.00 H new ATOM 0 HB THR A 61 -11.246 -1.592 -8.865 1.00 0.00 H new ATOM 0 HG1 THR A 61 -13.088 -0.152 -9.027 1.00 0.00 H new ATOM 0 HG21 THR A 61 -11.208 0.316 -10.429 1.00 0.00 H new ATOM 0 HG22 THR A 61 -10.315 -1.081 -11.074 1.00 0.00 H new ATOM 0 HG23 THR A 61 -11.943 -0.705 -11.687 1.00 0.00 H new ATOM 852 N GLY A 62 -14.227 -4.035 -10.647 1.00 0.00 N ATOM 853 CA GLY A 62 -15.473 -4.222 -11.366 1.00 0.00 C ATOM 854 C GLY A 62 -15.255 -4.571 -12.825 1.00 0.00 C ATOM 855 O GLY A 62 -14.208 -5.092 -13.210 1.00 0.00 O ATOM 0 H GLY A 62 -14.115 -4.626 -9.823 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -16.049 -5.015 -10.888 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -16.068 -3.311 -11.299 1.00 0.00 H new ATOM 859 N PRO A 63 -16.261 -4.283 -13.664 1.00 0.00 N ATOM 860 CA PRO A 63 -16.198 -4.562 -15.101 1.00 0.00 C ATOM 861 C PRO A 63 -15.205 -3.658 -15.825 1.00 0.00 C ATOM 862 O PRO A 63 -15.061 -3.729 -17.045 1.00 0.00 O ATOM 863 CB PRO A 63 -17.624 -4.282 -15.580 1.00 0.00 C ATOM 864 CG PRO A 63 -18.172 -3.312 -14.591 1.00 0.00 C ATOM 865 CD PRO A 63 -17.537 -3.661 -13.273 1.00 0.00 C ATOM 0 HA PRO A 63 -15.857 -5.577 -15.304 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -17.629 -3.866 -16.587 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -18.218 -5.195 -15.610 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -17.937 -2.287 -14.878 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -19.258 -3.386 -14.533 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -17.380 -2.777 -12.656 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -18.158 -4.346 -12.696 1.00 0.00 H new ATOM 873 N PHE A 64 -14.523 -2.808 -15.064 1.00 0.00 N ATOM 874 CA PHE A 64 -13.545 -1.889 -15.633 1.00 0.00 C ATOM 875 C PHE A 64 -12.190 -2.045 -14.949 1.00 0.00 C ATOM 876 O PHE A 64 -12.051 -2.799 -13.985 1.00 0.00 O ATOM 877 CB PHE A 64 -14.032 -0.444 -15.500 1.00 0.00 C ATOM 878 CG PHE A 64 -14.814 -0.189 -14.243 1.00 0.00 C ATOM 879 CD1 PHE A 64 -14.163 0.082 -13.050 1.00 0.00 C ATOM 880 CD2 PHE A 64 -16.199 -0.219 -14.255 1.00 0.00 C ATOM 881 CE1 PHE A 64 -14.879 0.317 -11.892 1.00 0.00 C ATOM 882 CE2 PHE A 64 -16.921 0.016 -13.100 1.00 0.00 C ATOM 883 CZ PHE A 64 -16.260 0.285 -11.917 1.00 0.00 C ATOM 0 H PHE A 64 -14.630 -2.737 -14.052 1.00 0.00 H new ATOM 0 HA PHE A 64 -13.430 -2.130 -16.690 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -13.172 0.225 -15.525 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -14.653 -0.197 -16.361 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -13.084 0.110 -13.025 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -16.720 -0.428 -15.177 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -14.360 0.525 -10.968 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -18.000 -0.011 -13.122 1.00 0.00 H new ATOM 0 HZ PHE A 64 -16.822 0.470 -11.013 1.00 0.00 H new ATOM 893 N VAL A 65 -11.192 -1.327 -15.455 1.00 0.00 N ATOM 894 CA VAL A 65 -9.847 -1.385 -14.893 1.00 0.00 C ATOM 895 C VAL A 65 -9.187 -0.011 -14.907 1.00 0.00 C ATOM 896 O VAL A 65 -9.361 0.763 -15.847 1.00 0.00 O ATOM 897 CB VAL A 65 -8.959 -2.378 -15.665 1.00 0.00 C ATOM 898 CG1 VAL A 65 -7.574 -2.454 -15.040 1.00 0.00 C ATOM 899 CG2 VAL A 65 -9.609 -3.753 -15.708 1.00 0.00 C ATOM 0 H VAL A 65 -11.289 -0.699 -16.253 1.00 0.00 H new ATOM 0 HA VAL A 65 -9.948 -1.726 -13.863 1.00 0.00 H new ATOM 0 HB VAL A 65 -8.851 -2.020 -16.689 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -6.961 -3.161 -15.599 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -7.108 -1.469 -15.067 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -7.659 -2.787 -14.006 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -8.967 -4.442 -16.258 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -9.750 -4.121 -14.692 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -10.576 -3.683 -16.206 1.00 0.00 H new ATOM 909 N MET A 66 -8.426 0.284 -13.858 1.00 0.00 N ATOM 910 CA MET A 66 -7.737 1.565 -13.751 1.00 0.00 C ATOM 911 C MET A 66 -6.255 1.414 -14.082 1.00 0.00 C ATOM 912 O MET A 66 -5.755 0.301 -14.241 1.00 0.00 O ATOM 913 CB MET A 66 -7.901 2.140 -12.343 1.00 0.00 C ATOM 914 CG MET A 66 -9.314 2.016 -11.797 1.00 0.00 C ATOM 915 SD MET A 66 -10.423 3.282 -12.444 1.00 0.00 S ATOM 916 CE MET A 66 -11.740 2.268 -13.112 1.00 0.00 C ATOM 0 H MET A 66 -8.271 -0.346 -13.071 1.00 0.00 H new ATOM 0 HA MET A 66 -8.184 2.251 -14.470 1.00 0.00 H new ATOM 0 HB2 MET A 66 -7.214 1.630 -11.669 1.00 0.00 H new ATOM 0 HB3 MET A 66 -7.615 3.192 -12.353 1.00 0.00 H new ATOM 0 HG2 MET A 66 -9.710 1.031 -12.045 1.00 0.00 H new ATOM 0 HG3 MET A 66 -9.286 2.084 -10.709 1.00 0.00 H new ATOM 0 HE1 MET A 66 -12.149 2.743 -14.004 1.00 0.00 H new ATOM 0 HE2 MET A 66 -11.346 1.286 -13.373 1.00 0.00 H new ATOM 0 HE3 MET A 66 -12.528 2.157 -12.367 1.00 0.00 H new ATOM 926 N ARG A 67 -5.559 2.542 -14.184 1.00 0.00 N ATOM 927 CA ARG A 67 -4.135 2.535 -14.497 1.00 0.00 C ATOM 928 C ARG A 67 -3.384 3.547 -13.638 1.00 0.00 C ATOM 929 O ARG A 67 -3.587 4.755 -13.763 1.00 0.00 O ATOM 930 CB ARG A 67 -3.916 2.845 -15.979 1.00 0.00 C ATOM 931 CG ARG A 67 -4.271 1.691 -16.903 1.00 0.00 C ATOM 932 CD ARG A 67 -3.074 0.785 -17.147 1.00 0.00 C ATOM 933 NE ARG A 67 -3.147 0.120 -18.445 1.00 0.00 N ATOM 934 CZ ARG A 67 -3.876 -0.966 -18.675 1.00 0.00 C ATOM 935 NH1 ARG A 67 -4.592 -1.507 -17.698 1.00 0.00 N ATOM 936 NH2 ARG A 67 -3.891 -1.513 -19.884 1.00 0.00 N ATOM 0 H ARG A 67 -5.958 3.472 -14.054 1.00 0.00 H new ATOM 0 HA ARG A 67 -3.746 1.541 -14.279 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -4.514 3.714 -16.252 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -2.872 3.115 -16.134 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -5.085 1.111 -16.467 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -4.632 2.083 -17.854 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.157 1.372 -17.092 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.020 0.035 -16.358 1.00 0.00 H new ATOM 0 HE ARG A 67 -2.608 0.511 -19.218 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -4.583 -1.089 -16.768 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -5.151 -2.341 -17.877 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -3.342 -1.099 -20.638 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -4.451 -2.347 -20.059 1.00 0.00 H new ATOM 950 N SER A 68 -2.517 3.046 -12.764 1.00 0.00 N ATOM 951 CA SER A 68 -1.738 3.906 -11.881 1.00 0.00 C ATOM 952 C SER A 68 -0.306 3.398 -11.751 1.00 0.00 C ATOM 953 O SER A 68 -0.032 2.215 -11.961 1.00 0.00 O ATOM 954 CB SER A 68 -2.393 3.980 -10.500 1.00 0.00 C ATOM 955 OG SER A 68 -1.660 4.829 -9.633 1.00 0.00 O ATOM 0 H SER A 68 -2.336 2.049 -12.648 1.00 0.00 H new ATOM 0 HA SER A 68 -1.711 4.905 -12.317 1.00 0.00 H new ATOM 0 HB2 SER A 68 -3.414 4.349 -10.598 1.00 0.00 H new ATOM 0 HB3 SER A 68 -2.455 2.981 -10.069 1.00 0.00 H new ATOM 0 HG SER A 68 -2.100 4.861 -8.758 1.00 0.00 H new ATOM 961 N THR A 69 0.607 4.300 -11.403 1.00 0.00 N ATOM 962 CA THR A 69 2.011 3.945 -11.246 1.00 0.00 C ATOM 963 C THR A 69 2.189 2.853 -10.197 1.00 0.00 C ATOM 964 O THR A 69 1.589 2.907 -9.123 1.00 0.00 O ATOM 965 CB THR A 69 2.858 5.168 -10.846 1.00 0.00 C ATOM 966 OG1 THR A 69 2.716 6.204 -11.824 1.00 0.00 O ATOM 967 CG2 THR A 69 4.325 4.789 -10.710 1.00 0.00 C ATOM 0 H THR A 69 0.398 5.282 -11.225 1.00 0.00 H new ATOM 0 HA THR A 69 2.353 3.575 -12.213 1.00 0.00 H new ATOM 0 HB THR A 69 2.502 5.529 -9.881 1.00 0.00 H new ATOM 0 HG1 THR A 69 3.256 6.978 -11.561 1.00 0.00 H new ATOM 0 HG21 THR A 69 4.903 5.669 -10.427 1.00 0.00 H new ATOM 0 HG22 THR A 69 4.433 4.022 -9.943 1.00 0.00 H new ATOM 0 HG23 THR A 69 4.691 4.405 -11.662 1.00 0.00 H new ATOM 975 N CYS A 70 3.016 1.863 -10.515 1.00 0.00 N ATOM 976 CA CYS A 70 3.273 0.757 -9.600 1.00 0.00 C ATOM 977 C CYS A 70 3.507 1.268 -8.181 1.00 0.00 C ATOM 978 O CYS A 70 3.764 2.454 -7.972 1.00 0.00 O ATOM 979 CB CYS A 70 4.485 -0.050 -10.070 1.00 0.00 C ATOM 980 SG CYS A 70 4.625 -1.696 -9.303 1.00 0.00 S ATOM 0 H CYS A 70 3.520 1.804 -11.400 1.00 0.00 H new ATOM 0 HA CYS A 70 2.395 0.111 -9.594 1.00 0.00 H new ATOM 0 HB2 CYS A 70 4.432 -0.169 -11.152 1.00 0.00 H new ATOM 0 HB3 CYS A 70 5.391 0.517 -9.856 1.00 0.00 H new ATOM 0 HG CYS A 70 5.329 -2.474 -10.071 1.00 0.00 H new ATOM 985 N ARG A 71 3.416 0.365 -7.211 1.00 0.00 N ATOM 986 CA ARG A 71 3.617 0.724 -5.812 1.00 0.00 C ATOM 987 C ARG A 71 4.800 -0.036 -5.220 1.00 0.00 C ATOM 988 O ARG A 71 5.550 0.501 -4.404 1.00 0.00 O ATOM 989 CB ARG A 71 2.353 0.431 -5.002 1.00 0.00 C ATOM 990 CG ARG A 71 1.948 -1.034 -5.012 1.00 0.00 C ATOM 991 CD ARG A 71 0.664 -1.263 -4.230 1.00 0.00 C ATOM 992 NE ARG A 71 0.776 -0.806 -2.848 1.00 0.00 N ATOM 993 CZ ARG A 71 0.011 -1.258 -1.860 1.00 0.00 C ATOM 994 NH1 ARG A 71 -0.916 -2.174 -2.101 1.00 0.00 N ATOM 995 NH2 ARG A 71 0.174 -0.793 -0.628 1.00 0.00 N ATOM 0 H ARG A 71 3.204 -0.620 -7.368 1.00 0.00 H new ATOM 0 HA ARG A 71 3.832 1.791 -5.764 1.00 0.00 H new ATOM 0 HB2 ARG A 71 2.511 0.748 -3.971 1.00 0.00 H new ATOM 0 HB3 ARG A 71 1.532 1.029 -5.397 1.00 0.00 H new ATOM 0 HG2 ARG A 71 1.813 -1.368 -6.041 1.00 0.00 H new ATOM 0 HG3 ARG A 71 2.749 -1.637 -4.583 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -0.157 -0.739 -4.720 1.00 0.00 H new ATOM 0 HD3 ARG A 71 0.417 -2.325 -4.242 1.00 0.00 H new ATOM 0 HE ARG A 71 1.480 -0.101 -2.629 1.00 0.00 H new ATOM 0 HH11 ARG A 71 -1.044 -2.534 -3.047 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -1.502 -2.519 -1.341 1.00 0.00 H new ATOM 0 HH21 ARG A 71 0.887 -0.088 -0.439 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -0.413 -1.140 0.130 1.00 0.00 H new ATOM 1009 N ARG A 72 4.962 -1.288 -5.637 1.00 0.00 N ATOM 1010 CA ARG A 72 6.053 -2.121 -5.147 1.00 0.00 C ATOM 1011 C ARG A 72 7.404 -1.547 -5.560 1.00 0.00 C ATOM 1012 O ARG A 72 8.303 -1.388 -4.734 1.00 0.00 O ATOM 1013 CB ARG A 72 5.910 -3.549 -5.678 1.00 0.00 C ATOM 1014 CG ARG A 72 4.839 -4.359 -4.966 1.00 0.00 C ATOM 1015 CD ARG A 72 5.264 -4.722 -3.551 1.00 0.00 C ATOM 1016 NE ARG A 72 6.255 -5.795 -3.536 1.00 0.00 N ATOM 1017 CZ ARG A 72 7.108 -5.992 -2.537 1.00 0.00 C ATOM 1018 NH1 ARG A 72 7.091 -5.195 -1.478 1.00 0.00 N ATOM 1019 NH2 ARG A 72 7.981 -6.990 -2.596 1.00 0.00 N ATOM 0 H ARG A 72 4.351 -1.747 -6.313 1.00 0.00 H new ATOM 0 HA ARG A 72 6.003 -2.138 -4.058 1.00 0.00 H new ATOM 0 HB2 ARG A 72 5.677 -3.510 -6.742 1.00 0.00 H new ATOM 0 HB3 ARG A 72 6.867 -4.062 -5.580 1.00 0.00 H new ATOM 0 HG2 ARG A 72 3.911 -3.788 -4.933 1.00 0.00 H new ATOM 0 HG3 ARG A 72 4.634 -5.269 -5.530 1.00 0.00 H new ATOM 0 HD2 ARG A 72 5.676 -3.841 -3.059 1.00 0.00 H new ATOM 0 HD3 ARG A 72 4.389 -5.028 -2.977 1.00 0.00 H new ATOM 0 HE ARG A 72 6.294 -6.427 -4.336 1.00 0.00 H new ATOM 0 HH11 ARG A 72 6.421 -4.427 -1.428 1.00 0.00 H new ATOM 0 HH12 ARG A 72 7.748 -5.349 -0.713 1.00 0.00 H new ATOM 0 HH21 ARG A 72 7.997 -7.606 -3.409 1.00 0.00 H new ATOM 0 HH22 ARG A 72 8.636 -7.141 -1.829 1.00 0.00 H new ATOM 1033 N CYS A 73 7.541 -1.236 -6.845 1.00 0.00 N ATOM 1034 CA CYS A 73 8.783 -0.680 -7.370 1.00 0.00 C ATOM 1035 C CYS A 73 8.745 0.845 -7.354 1.00 0.00 C ATOM 1036 O CYS A 73 9.725 1.498 -6.997 1.00 0.00 O ATOM 1037 CB CYS A 73 9.028 -1.180 -8.795 1.00 0.00 C ATOM 1038 SG CYS A 73 7.676 -0.808 -9.957 1.00 0.00 S ATOM 0 H CYS A 73 6.807 -1.360 -7.542 1.00 0.00 H new ATOM 0 HA CYS A 73 9.600 -1.013 -6.730 1.00 0.00 H new ATOM 0 HB2 CYS A 73 9.949 -0.735 -9.171 1.00 0.00 H new ATOM 0 HB3 CYS A 73 9.183 -2.259 -8.768 1.00 0.00 H new ATOM 0 HG CYS A 73 6.552 -1.242 -9.468 1.00 0.00 H new ATOM 1043 N GLY A 74 7.605 1.408 -7.744 1.00 0.00 N ATOM 1044 CA GLY A 74 7.459 2.851 -7.767 1.00 0.00 C ATOM 1045 C GLY A 74 7.648 3.431 -9.155 1.00 0.00 C ATOM 1046 O GLY A 74 8.118 4.558 -9.306 1.00 0.00 O ATOM 0 H GLY A 74 6.780 0.889 -8.045 1.00 0.00 H new ATOM 0 HA2 GLY A 74 6.470 3.119 -7.396 1.00 0.00 H new ATOM 0 HA3 GLY A 74 8.185 3.297 -7.088 1.00 0.00 H new ATOM 1050 N GLY A 75 7.283 2.657 -10.173 1.00 0.00 N ATOM 1051 CA GLY A 75 7.425 3.117 -11.542 1.00 0.00 C ATOM 1052 C GLY A 75 8.841 2.966 -12.061 1.00 0.00 C ATOM 1053 O GLY A 75 9.314 3.792 -12.842 1.00 0.00 O ATOM 0 H GLY A 75 6.892 1.720 -10.074 1.00 0.00 H new ATOM 0 HA2 GLY A 75 6.745 2.556 -12.183 1.00 0.00 H new ATOM 0 HA3 GLY A 75 7.129 4.164 -11.603 1.00 0.00 H new ATOM 1057 N ARG A 76 9.520 1.910 -11.624 1.00 0.00 N ATOM 1058 CA ARG A 76 10.892 1.657 -12.048 1.00 0.00 C ATOM 1059 C ARG A 76 11.000 0.314 -12.765 1.00 0.00 C ATOM 1060 O ARG A 76 11.760 0.170 -13.722 1.00 0.00 O ATOM 1061 CB ARG A 76 11.833 1.680 -10.841 1.00 0.00 C ATOM 1062 CG ARG A 76 13.239 1.195 -11.156 1.00 0.00 C ATOM 1063 CD ARG A 76 14.143 2.343 -11.576 1.00 0.00 C ATOM 1064 NE ARG A 76 13.877 2.777 -12.945 1.00 0.00 N ATOM 1065 CZ ARG A 76 14.413 2.202 -14.016 1.00 0.00 C ATOM 1066 NH1 ARG A 76 15.240 1.175 -13.877 1.00 0.00 N ATOM 1067 NH2 ARG A 76 14.122 2.654 -15.229 1.00 0.00 N ATOM 0 H ARG A 76 9.143 1.217 -10.978 1.00 0.00 H new ATOM 0 HA ARG A 76 11.183 2.445 -12.743 1.00 0.00 H new ATOM 0 HB2 ARG A 76 11.887 2.697 -10.452 1.00 0.00 H new ATOM 0 HB3 ARG A 76 11.412 1.059 -10.051 1.00 0.00 H new ATOM 0 HG2 ARG A 76 13.659 0.701 -10.280 1.00 0.00 H new ATOM 0 HG3 ARG A 76 13.199 0.452 -11.952 1.00 0.00 H new ATOM 0 HD2 ARG A 76 14.002 3.183 -10.896 1.00 0.00 H new ATOM 0 HD3 ARG A 76 15.185 2.034 -11.490 1.00 0.00 H new ATOM 0 HE ARG A 76 13.245 3.565 -13.087 1.00 0.00 H new ATOM 0 HH11 ARG A 76 15.466 0.825 -12.946 1.00 0.00 H new ATOM 0 HH12 ARG A 76 15.650 0.735 -14.701 1.00 0.00 H new ATOM 0 HH21 ARG A 76 13.486 3.444 -15.340 1.00 0.00 H new ATOM 0 HH22 ARG A 76 14.534 2.212 -16.051 1.00 0.00 H new ATOM 1081 N GLY A 77 10.235 -0.666 -12.295 1.00 0.00 N ATOM 1082 CA GLY A 77 10.260 -1.983 -12.902 1.00 0.00 C ATOM 1083 C GLY A 77 10.814 -3.042 -11.969 1.00 0.00 C ATOM 1084 O GLY A 77 10.633 -4.238 -12.199 1.00 0.00 O ATOM 0 H GLY A 77 9.598 -0.571 -11.504 1.00 0.00 H new ATOM 0 HA2 GLY A 77 9.250 -2.260 -13.202 1.00 0.00 H new ATOM 0 HA3 GLY A 77 10.864 -1.950 -13.809 1.00 0.00 H new ATOM 1088 N SER A 78 11.494 -2.602 -10.915 1.00 0.00 N ATOM 1089 CA SER A 78 12.082 -3.520 -9.947 1.00 0.00 C ATOM 1090 C SER A 78 12.047 -2.925 -8.543 1.00 0.00 C ATOM 1091 O SER A 78 11.792 -1.733 -8.369 1.00 0.00 O ATOM 1092 CB SER A 78 13.523 -3.852 -10.337 1.00 0.00 C ATOM 1093 OG SER A 78 13.562 -4.752 -11.431 1.00 0.00 O ATOM 0 H SER A 78 11.651 -1.615 -10.710 1.00 0.00 H new ATOM 0 HA SER A 78 11.493 -4.437 -9.949 1.00 0.00 H new ATOM 0 HB2 SER A 78 14.053 -2.936 -10.597 1.00 0.00 H new ATOM 0 HB3 SER A 78 14.042 -4.289 -9.484 1.00 0.00 H new ATOM 0 HG SER A 78 12.656 -4.880 -11.781 1.00 0.00 H new ATOM 1099 N ILE A 79 12.304 -3.764 -7.545 1.00 0.00 N ATOM 1100 CA ILE A 79 12.304 -3.321 -6.156 1.00 0.00 C ATOM 1101 C ILE A 79 13.707 -2.935 -5.702 1.00 0.00 C ATOM 1102 O ILE A 79 14.605 -3.775 -5.644 1.00 0.00 O ATOM 1103 CB ILE A 79 11.754 -4.412 -5.218 1.00 0.00 C ATOM 1104 CG1 ILE A 79 10.322 -4.780 -5.611 1.00 0.00 C ATOM 1105 CG2 ILE A 79 11.809 -3.943 -3.772 1.00 0.00 C ATOM 1106 CD1 ILE A 79 10.242 -5.916 -6.606 1.00 0.00 C ATOM 0 H ILE A 79 12.515 -4.754 -7.672 1.00 0.00 H new ATOM 0 HA ILE A 79 11.655 -2.447 -6.103 1.00 0.00 H new ATOM 0 HB ILE A 79 12.376 -5.302 -5.315 1.00 0.00 H new ATOM 0 HG12 ILE A 79 9.767 -5.054 -4.714 1.00 0.00 H new ATOM 0 HG13 ILE A 79 9.833 -3.902 -6.034 1.00 0.00 H new ATOM 0 HG21 ILE A 79 11.417 -4.724 -3.121 1.00 0.00 H new ATOM 0 HG22 ILE A 79 12.842 -3.727 -3.499 1.00 0.00 H new ATOM 0 HG23 ILE A 79 11.208 -3.041 -3.659 1.00 0.00 H new ATOM 0 HD11 ILE A 79 9.197 -6.123 -6.839 1.00 0.00 H new ATOM 0 HD12 ILE A 79 10.769 -5.638 -7.519 1.00 0.00 H new ATOM 0 HD13 ILE A 79 10.702 -6.807 -6.179 1.00 0.00 H new ATOM 1118 N ILE A 80 13.888 -1.659 -5.378 1.00 0.00 N ATOM 1119 CA ILE A 80 15.181 -1.162 -4.926 1.00 0.00 C ATOM 1120 C ILE A 80 15.426 -1.517 -3.463 1.00 0.00 C ATOM 1121 O ILE A 80 14.770 -0.986 -2.567 1.00 0.00 O ATOM 1122 CB ILE A 80 15.288 0.365 -5.096 1.00 0.00 C ATOM 1123 CG1 ILE A 80 15.256 0.738 -6.580 1.00 0.00 C ATOM 1124 CG2 ILE A 80 16.561 0.883 -4.442 1.00 0.00 C ATOM 1125 CD1 ILE A 80 15.000 2.208 -6.827 1.00 0.00 C ATOM 0 H ILE A 80 13.155 -0.951 -5.420 1.00 0.00 H new ATOM 0 HA ILE A 80 15.938 -1.643 -5.546 1.00 0.00 H new ATOM 0 HB ILE A 80 14.434 0.831 -4.604 1.00 0.00 H new ATOM 0 HG12 ILE A 80 16.206 0.461 -7.037 1.00 0.00 H new ATOM 0 HG13 ILE A 80 14.481 0.154 -7.077 1.00 0.00 H new ATOM 0 HG21 ILE A 80 16.622 1.964 -4.571 1.00 0.00 H new ATOM 0 HG22 ILE A 80 16.547 0.644 -3.379 1.00 0.00 H new ATOM 0 HG23 ILE A 80 17.427 0.412 -4.908 1.00 0.00 H new ATOM 0 HD11 ILE A 80 14.991 2.400 -7.900 1.00 0.00 H new ATOM 0 HD12 ILE A 80 14.037 2.486 -6.400 1.00 0.00 H new ATOM 0 HD13 ILE A 80 15.788 2.798 -6.359 1.00 0.00 H new ATOM 1137 N ILE A 81 16.374 -2.418 -3.229 1.00 0.00 N ATOM 1138 CA ILE A 81 16.707 -2.842 -1.875 1.00 0.00 C ATOM 1139 C ILE A 81 17.393 -1.721 -1.101 1.00 0.00 C ATOM 1140 O ILE A 81 17.253 -1.619 0.117 1.00 0.00 O ATOM 1141 CB ILE A 81 17.623 -4.080 -1.882 1.00 0.00 C ATOM 1142 CG1 ILE A 81 16.917 -5.260 -2.555 1.00 0.00 C ATOM 1143 CG2 ILE A 81 18.036 -4.442 -0.463 1.00 0.00 C ATOM 1144 CD1 ILE A 81 17.140 -5.325 -4.049 1.00 0.00 C ATOM 0 H ILE A 81 16.925 -2.868 -3.960 1.00 0.00 H new ATOM 0 HA ILE A 81 15.768 -3.098 -1.385 1.00 0.00 H new ATOM 0 HB ILE A 81 18.522 -3.845 -2.452 1.00 0.00 H new ATOM 0 HG12 ILE A 81 17.267 -6.188 -2.103 1.00 0.00 H new ATOM 0 HG13 ILE A 81 15.847 -5.193 -2.358 1.00 0.00 H new ATOM 0 HG21 ILE A 81 18.683 -5.319 -0.485 1.00 0.00 H new ATOM 0 HG22 ILE A 81 18.573 -3.606 -0.016 1.00 0.00 H new ATOM 0 HG23 ILE A 81 17.148 -4.661 0.130 1.00 0.00 H new ATOM 0 HD11 ILE A 81 16.611 -6.185 -4.459 1.00 0.00 H new ATOM 0 HD12 ILE A 81 16.764 -4.413 -4.513 1.00 0.00 H new ATOM 0 HD13 ILE A 81 18.206 -5.424 -4.254 1.00 0.00 H new ATOM 1156 N SER A 82 18.133 -0.881 -1.818 1.00 0.00 N ATOM 1157 CA SER A 82 18.843 0.232 -1.198 1.00 0.00 C ATOM 1158 C SER A 82 18.590 1.529 -1.960 1.00 0.00 C ATOM 1159 O SER A 82 19.126 1.756 -3.045 1.00 0.00 O ATOM 1160 CB SER A 82 20.344 -0.058 -1.146 1.00 0.00 C ATOM 1161 OG SER A 82 20.695 -0.719 0.057 1.00 0.00 O ATOM 0 H SER A 82 18.256 -0.950 -2.828 1.00 0.00 H new ATOM 0 HA SER A 82 18.468 0.349 -0.181 1.00 0.00 H new ATOM 0 HB2 SER A 82 20.628 -0.674 -1.999 1.00 0.00 H new ATOM 0 HB3 SER A 82 20.901 0.876 -1.227 1.00 0.00 H new ATOM 0 HG SER A 82 21.659 -0.894 0.065 1.00 0.00 H new ATOM 1167 N PRO A 83 17.753 2.402 -1.380 1.00 0.00 N ATOM 1168 CA PRO A 83 17.410 3.692 -1.986 1.00 0.00 C ATOM 1169 C PRO A 83 18.583 4.665 -1.982 1.00 0.00 C ATOM 1170 O PRO A 83 19.343 4.734 -1.015 1.00 0.00 O ATOM 1171 CB PRO A 83 16.280 4.213 -1.093 1.00 0.00 C ATOM 1172 CG PRO A 83 16.501 3.550 0.223 1.00 0.00 C ATOM 1173 CD PRO A 83 17.079 2.197 -0.087 1.00 0.00 C ATOM 0 HA PRO A 83 17.131 3.588 -3.035 1.00 0.00 H new ATOM 0 HB2 PRO A 83 16.317 5.298 -1.001 1.00 0.00 H new ATOM 0 HB3 PRO A 83 15.302 3.961 -1.504 1.00 0.00 H new ATOM 0 HG2 PRO A 83 17.182 4.132 0.844 1.00 0.00 H new ATOM 0 HG3 PRO A 83 15.566 3.458 0.775 1.00 0.00 H new ATOM 0 HD2 PRO A 83 17.778 1.873 0.684 1.00 0.00 H new ATOM 0 HD3 PRO A 83 16.303 1.434 -0.155 1.00 0.00 H new ATOM 1181 N CYS A 84 18.727 5.415 -3.069 1.00 0.00 N ATOM 1182 CA CYS A 84 19.808 6.385 -3.192 1.00 0.00 C ATOM 1183 C CYS A 84 20.102 7.046 -1.849 1.00 0.00 C ATOM 1184 O CYS A 84 19.224 7.153 -0.992 1.00 0.00 O ATOM 1185 CB CYS A 84 19.450 7.451 -4.230 1.00 0.00 C ATOM 1186 SG CYS A 84 20.862 8.469 -4.768 1.00 0.00 S ATOM 0 H CYS A 84 18.108 5.369 -3.878 1.00 0.00 H new ATOM 0 HA CYS A 84 20.702 5.855 -3.519 1.00 0.00 H new ATOM 0 HB2 CYS A 84 19.015 6.962 -5.102 1.00 0.00 H new ATOM 0 HB3 CYS A 84 18.682 8.104 -3.815 1.00 0.00 H new ATOM 0 HG CYS A 84 20.709 8.799 -6.016 1.00 0.00 H new ATOM 1191 N VAL A 85 21.343 7.489 -1.672 1.00 0.00 N ATOM 1192 CA VAL A 85 21.752 8.141 -0.433 1.00 0.00 C ATOM 1193 C VAL A 85 21.891 9.647 -0.625 1.00 0.00 C ATOM 1194 O VAL A 85 22.277 10.368 0.295 1.00 0.00 O ATOM 1195 CB VAL A 85 23.089 7.575 0.083 1.00 0.00 C ATOM 1196 CG1 VAL A 85 22.962 6.087 0.372 1.00 0.00 C ATOM 1197 CG2 VAL A 85 24.202 7.839 -0.919 1.00 0.00 C ATOM 0 H VAL A 85 22.082 7.408 -2.370 1.00 0.00 H new ATOM 0 HA VAL A 85 20.973 7.942 0.303 1.00 0.00 H new ATOM 0 HB VAL A 85 23.343 8.082 1.014 1.00 0.00 H new ATOM 0 HG11 VAL A 85 23.916 5.704 0.735 1.00 0.00 H new ATOM 0 HG12 VAL A 85 22.195 5.928 1.130 1.00 0.00 H new ATOM 0 HG13 VAL A 85 22.685 5.561 -0.542 1.00 0.00 H new ATOM 0 HG21 VAL A 85 25.139 7.432 -0.538 1.00 0.00 H new ATOM 0 HG22 VAL A 85 23.958 7.361 -1.868 1.00 0.00 H new ATOM 0 HG23 VAL A 85 24.308 8.913 -1.071 1.00 0.00 H new ATOM 1207 N VAL A 86 21.573 10.117 -1.827 1.00 0.00 N ATOM 1208 CA VAL A 86 21.660 11.538 -2.140 1.00 0.00 C ATOM 1209 C VAL A 86 20.274 12.149 -2.313 1.00 0.00 C ATOM 1210 O VAL A 86 19.952 13.168 -1.702 1.00 0.00 O ATOM 1211 CB VAL A 86 22.480 11.781 -3.421 1.00 0.00 C ATOM 1212 CG1 VAL A 86 21.919 12.963 -4.198 1.00 0.00 C ATOM 1213 CG2 VAL A 86 23.946 12.003 -3.081 1.00 0.00 C ATOM 0 H VAL A 86 21.253 9.534 -2.600 1.00 0.00 H new ATOM 0 HA VAL A 86 22.162 12.017 -1.300 1.00 0.00 H new ATOM 0 HB VAL A 86 22.407 10.895 -4.052 1.00 0.00 H new ATOM 0 HG11 VAL A 86 22.511 13.120 -5.100 1.00 0.00 H new ATOM 0 HG12 VAL A 86 20.884 12.759 -4.474 1.00 0.00 H new ATOM 0 HG13 VAL A 86 21.959 13.858 -3.578 1.00 0.00 H new ATOM 0 HG21 VAL A 86 24.510 12.173 -3.998 1.00 0.00 H new ATOM 0 HG22 VAL A 86 24.041 12.872 -2.430 1.00 0.00 H new ATOM 0 HG23 VAL A 86 24.339 11.123 -2.571 1.00 0.00 H new ATOM 1223 N CYS A 87 19.456 11.519 -3.150 1.00 0.00 N ATOM 1224 CA CYS A 87 18.103 11.999 -3.404 1.00 0.00 C ATOM 1225 C CYS A 87 17.079 11.178 -2.627 1.00 0.00 C ATOM 1226 O CYS A 87 15.924 11.579 -2.486 1.00 0.00 O ATOM 1227 CB CYS A 87 17.792 11.939 -4.901 1.00 0.00 C ATOM 1228 SG CYS A 87 17.748 10.251 -5.584 1.00 0.00 S ATOM 0 H CYS A 87 19.707 10.674 -3.664 1.00 0.00 H new ATOM 0 HA CYS A 87 18.042 13.034 -3.068 1.00 0.00 H new ATOM 0 HB2 CYS A 87 16.829 12.417 -5.081 1.00 0.00 H new ATOM 0 HB3 CYS A 87 18.541 12.518 -5.440 1.00 0.00 H new ATOM 0 HG CYS A 87 18.907 9.686 -5.420 1.00 0.00 H new ATOM 1233 N ARG A 88 17.511 10.026 -2.125 1.00 0.00 N ATOM 1234 CA ARG A 88 16.632 9.147 -1.363 1.00 0.00 C ATOM 1235 C ARG A 88 15.501 8.617 -2.238 1.00 0.00 C ATOM 1236 O ARG A 88 14.337 8.630 -1.841 1.00 0.00 O ATOM 1237 CB ARG A 88 16.054 9.890 -0.157 1.00 0.00 C ATOM 1238 CG ARG A 88 17.109 10.542 0.721 1.00 0.00 C ATOM 1239 CD ARG A 88 17.988 9.503 1.399 1.00 0.00 C ATOM 1240 NE ARG A 88 17.354 8.942 2.589 1.00 0.00 N ATOM 1241 CZ ARG A 88 17.411 9.509 3.789 1.00 0.00 C ATOM 1242 NH1 ARG A 88 18.069 10.648 3.957 1.00 0.00 N ATOM 1243 NH2 ARG A 88 16.807 8.938 4.824 1.00 0.00 N ATOM 0 H ARG A 88 18.464 9.679 -2.232 1.00 0.00 H new ATOM 0 HA ARG A 88 17.222 8.301 -1.011 1.00 0.00 H new ATOM 0 HB2 ARG A 88 15.364 10.656 -0.510 1.00 0.00 H new ATOM 0 HB3 ARG A 88 15.474 9.191 0.445 1.00 0.00 H new ATOM 0 HG2 ARG A 88 17.728 11.205 0.117 1.00 0.00 H new ATOM 0 HG3 ARG A 88 16.624 11.159 1.477 1.00 0.00 H new ATOM 0 HD2 ARG A 88 18.211 8.701 0.695 1.00 0.00 H new ATOM 0 HD3 ARG A 88 18.939 9.958 1.675 1.00 0.00 H new ATOM 0 HE ARG A 88 16.839 8.067 2.494 1.00 0.00 H new ATOM 0 HH11 ARG A 88 18.533 11.091 3.164 1.00 0.00 H new ATOM 0 HH12 ARG A 88 18.111 11.081 4.879 1.00 0.00 H new ATOM 0 HH21 ARG A 88 16.298 8.063 4.698 1.00 0.00 H new ATOM 0 HH22 ARG A 88 16.852 9.374 5.745 1.00 0.00 H new ATOM 1257 N GLY A 89 15.852 8.152 -3.434 1.00 0.00 N ATOM 1258 CA GLY A 89 14.855 7.625 -4.347 1.00 0.00 C ATOM 1259 C GLY A 89 13.894 8.691 -4.834 1.00 0.00 C ATOM 1260 O GLY A 89 12.704 8.432 -5.007 1.00 0.00 O ATOM 0 H GLY A 89 16.809 8.131 -3.786 1.00 0.00 H new ATOM 0 HA2 GLY A 89 15.354 7.172 -5.203 1.00 0.00 H new ATOM 0 HA3 GLY A 89 14.294 6.834 -3.850 1.00 0.00 H new ATOM 1264 N ALA A 90 14.411 9.896 -5.055 1.00 0.00 N ATOM 1265 CA ALA A 90 13.591 11.005 -5.526 1.00 0.00 C ATOM 1266 C ALA A 90 13.754 11.209 -7.028 1.00 0.00 C ATOM 1267 O ALA A 90 12.789 11.506 -7.732 1.00 0.00 O ATOM 1268 CB ALA A 90 13.948 12.280 -4.776 1.00 0.00 C ATOM 0 H ALA A 90 15.394 10.128 -4.915 1.00 0.00 H new ATOM 0 HA ALA A 90 12.547 10.762 -5.331 1.00 0.00 H new ATOM 0 HB1 ALA A 90 13.328 13.100 -5.138 1.00 0.00 H new ATOM 0 HB2 ALA A 90 13.773 12.136 -3.710 1.00 0.00 H new ATOM 0 HB3 ALA A 90 14.999 12.518 -4.943 1.00 0.00 H new ATOM 1274 N GLY A 91 14.981 11.049 -7.513 1.00 0.00 N ATOM 1275 CA GLY A 91 15.247 11.220 -8.930 1.00 0.00 C ATOM 1276 C GLY A 91 15.976 12.515 -9.230 1.00 0.00 C ATOM 1277 O GLY A 91 16.578 12.663 -10.293 1.00 0.00 O ATOM 0 H GLY A 91 15.796 10.804 -6.951 1.00 0.00 H new ATOM 0 HA2 GLY A 91 15.842 10.380 -9.289 1.00 0.00 H new ATOM 0 HA3 GLY A 91 14.305 11.201 -9.478 1.00 0.00 H new ATOM 1281 N GLN A 92 15.919 13.455 -8.292 1.00 0.00 N ATOM 1282 CA GLN A 92 16.577 14.745 -8.464 1.00 0.00 C ATOM 1283 C GLN A 92 17.617 14.975 -7.372 1.00 0.00 C ATOM 1284 O GLN A 92 17.646 14.264 -6.368 1.00 0.00 O ATOM 1285 CB GLN A 92 15.545 15.874 -8.447 1.00 0.00 C ATOM 1286 CG GLN A 92 14.765 16.004 -9.745 1.00 0.00 C ATOM 1287 CD GLN A 92 13.499 15.170 -9.751 1.00 0.00 C ATOM 1288 OE1 GLN A 92 13.609 13.929 -10.212 1.00 0.00 O flip ATOM 1289 NE2 GLN A 92 12.433 15.635 -9.345 1.00 0.00 N flip ATOM 0 H GLN A 92 15.425 13.348 -7.406 1.00 0.00 H new ATOM 0 HA GLN A 92 17.084 14.740 -9.429 1.00 0.00 H new ATOM 0 HB2 GLN A 92 14.846 15.704 -7.628 1.00 0.00 H new ATOM 0 HB3 GLN A 92 16.053 16.816 -8.242 1.00 0.00 H new ATOM 0 HG2 GLN A 92 14.507 17.051 -9.906 1.00 0.00 H new ATOM 0 HG3 GLN A 92 15.399 15.700 -10.578 1.00 0.00 H new ATOM 0 HE21 GLN A 92 12.394 16.594 -8.999 1.00 0.00 H new ATOM 0 HE22 GLN A 92 11.590 15.061 -9.355 1.00 0.00 H new ATOM 1298 N ALA A 93 18.471 15.973 -7.576 1.00 0.00 N ATOM 1299 CA ALA A 93 19.511 16.298 -6.608 1.00 0.00 C ATOM 1300 C ALA A 93 20.235 17.585 -6.991 1.00 0.00 C ATOM 1301 O ALA A 93 20.022 18.131 -8.074 1.00 0.00 O ATOM 1302 CB ALA A 93 20.501 15.148 -6.491 1.00 0.00 C ATOM 0 H ALA A 93 18.463 16.570 -8.403 1.00 0.00 H new ATOM 0 HA ALA A 93 19.036 16.454 -5.640 1.00 0.00 H new ATOM 0 HB1 ALA A 93 21.272 15.404 -5.765 1.00 0.00 H new ATOM 0 HB2 ALA A 93 19.978 14.250 -6.163 1.00 0.00 H new ATOM 0 HB3 ALA A 93 20.963 14.965 -7.461 1.00 0.00 H new ATOM 1308 N LYS A 94 21.091 18.065 -6.096 1.00 0.00 N ATOM 1309 CA LYS A 94 21.848 19.288 -6.339 1.00 0.00 C ATOM 1310 C LYS A 94 22.921 19.061 -7.399 1.00 0.00 C ATOM 1311 O LYS A 94 23.936 18.417 -7.138 1.00 0.00 O ATOM 1312 CB LYS A 94 22.493 19.780 -5.042 1.00 0.00 C ATOM 1313 CG LYS A 94 21.502 19.986 -3.910 1.00 0.00 C ATOM 1314 CD LYS A 94 22.207 20.146 -2.573 1.00 0.00 C ATOM 1315 CE LYS A 94 21.221 20.113 -1.415 1.00 0.00 C ATOM 1316 NZ LYS A 94 20.369 21.334 -1.378 1.00 0.00 N ATOM 0 H LYS A 94 21.278 17.626 -5.195 1.00 0.00 H new ATOM 0 HA LYS A 94 21.156 20.048 -6.704 1.00 0.00 H new ATOM 0 HB2 LYS A 94 23.248 19.060 -4.726 1.00 0.00 H new ATOM 0 HB3 LYS A 94 23.010 20.720 -5.237 1.00 0.00 H new ATOM 0 HG2 LYS A 94 20.897 20.870 -4.111 1.00 0.00 H new ATOM 0 HG3 LYS A 94 20.820 19.137 -3.863 1.00 0.00 H new ATOM 0 HD2 LYS A 94 22.941 19.350 -2.450 1.00 0.00 H new ATOM 0 HD3 LYS A 94 22.754 21.089 -2.560 1.00 0.00 H new ATOM 0 HE2 LYS A 94 20.587 19.230 -1.502 1.00 0.00 H new ATOM 0 HE3 LYS A 94 21.767 20.022 -0.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 94 19.711 21.274 -0.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 94 20.972 22.175 -1.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 94 19.829 21.407 -2.264 1.00 0.00 H new