USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=23 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 -175:sc= -0.378 USER MOD Set 1.2: A 51 CYS SG : rot -131:sc= 0.653 USER MOD Set 1.3: A 70 CYS SG : rot 164:sc= 0.435 USER MOD Set 1.4: A 73 CYS SG : rot -63:sc= 1.54 USER MOD Set 2.1: A 31 CYS SG : rot 140:sc= 0.591 USER MOD Set 2.2: A 34 CYS SG : rot -62:sc= 1.87 USER MOD Set 2.3: A 84 CYS SG : rot 154:sc= 0.105 USER MOD Set 2.4: A 87 CYS SG : rot -128:sc= 1.39 USER MOD Single : A 28 MET CE :methyl 161:sc= -0.0473 (180deg=-0.302) 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 39 ASN : amide:sc= -0.288 K(o=-0.29,f=-2.4) USER MOD Single : A 43 THR OG1 : rot 160:sc= -1.04 USER MOD Single : A 44 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00366) USER MOD Single : A 46 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 47 HIS : no HD1:sc= -0.242 X(o=-0.24,f=0) USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= -0.612 USER MOD Single : A 56 MET CE :methyl -162:sc= -9.44! (180deg=-11.1!) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -0.115 X(o=-0.12,f=-0.12) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl 150:sc= -0.465 (180deg=-3.25!) 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 -26:sc= 0.533 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+ -158:sc= -0.1 (180deg=-0.472) USER MOD ----------------------------------------------------------------- ATOM 381 N MET A 28 19.923 22.620 -9.778 1.00 0.00 N ATOM 382 CA MET A 28 19.234 21.338 -9.869 1.00 0.00 C ATOM 383 C MET A 28 19.659 20.580 -11.123 1.00 0.00 C ATOM 384 O MET A 28 19.313 20.967 -12.240 1.00 0.00 O ATOM 385 CB MET A 28 17.718 21.548 -9.875 1.00 0.00 C ATOM 386 CG MET A 28 17.156 21.957 -8.523 1.00 0.00 C ATOM 387 SD MET A 28 16.709 20.541 -7.500 1.00 0.00 S ATOM 388 CE MET A 28 18.103 20.481 -6.378 1.00 0.00 C ATOM 0 HA MET A 28 19.508 20.744 -8.997 1.00 0.00 H new ATOM 0 HB2 MET A 28 17.468 22.313 -10.610 1.00 0.00 H new ATOM 0 HB3 MET A 28 17.233 20.627 -10.197 1.00 0.00 H new ATOM 0 HG2 MET A 28 17.893 22.563 -7.996 1.00 0.00 H new ATOM 0 HG3 MET A 28 16.277 22.584 -8.674 1.00 0.00 H new ATOM 0 HE1 MET A 28 17.834 19.902 -5.495 1.00 0.00 H new ATOM 0 HE2 MET A 28 18.951 20.011 -6.876 1.00 0.00 H new ATOM 0 HE3 MET A 28 18.373 21.494 -6.079 1.00 0.00 H new ATOM 398 N ASP A 29 20.410 19.502 -10.931 1.00 0.00 N ATOM 399 CA ASP A 29 20.881 18.690 -12.047 1.00 0.00 C ATOM 400 C ASP A 29 20.734 17.203 -11.738 1.00 0.00 C ATOM 401 O ASP A 29 20.482 16.817 -10.596 1.00 0.00 O ATOM 402 CB ASP A 29 22.342 19.016 -12.362 1.00 0.00 C ATOM 403 CG ASP A 29 22.484 20.229 -13.260 1.00 0.00 C ATOM 404 OD1 ASP A 29 21.812 21.248 -12.992 1.00 0.00 O ATOM 405 OD2 ASP A 29 23.267 20.161 -14.230 1.00 0.00 O ATOM 0 H ASP A 29 20.706 19.170 -10.013 1.00 0.00 H new ATOM 0 HA ASP A 29 20.269 18.924 -12.918 1.00 0.00 H new ATOM 0 HB2 ASP A 29 22.881 19.192 -11.431 1.00 0.00 H new ATOM 0 HB3 ASP A 29 22.808 18.156 -12.842 1.00 0.00 H new ATOM 410 N THR A 30 20.893 16.372 -12.763 1.00 0.00 N ATOM 411 CA THR A 30 20.776 14.928 -12.602 1.00 0.00 C ATOM 412 C THR A 30 21.744 14.413 -11.542 1.00 0.00 C ATOM 413 O THR A 30 22.928 14.750 -11.552 1.00 0.00 O ATOM 414 CB THR A 30 21.045 14.191 -13.928 1.00 0.00 C ATOM 415 OG1 THR A 30 20.239 14.750 -14.971 1.00 0.00 O ATOM 416 CG2 THR A 30 20.748 12.706 -13.791 1.00 0.00 C ATOM 0 H THR A 30 21.103 16.674 -13.714 1.00 0.00 H new ATOM 0 HA THR A 30 19.753 14.727 -12.284 1.00 0.00 H new ATOM 0 HB THR A 30 22.099 14.313 -14.179 1.00 0.00 H new ATOM 0 HG1 THR A 30 20.417 14.277 -15.811 1.00 0.00 H new ATOM 0 HG21 THR A 30 20.945 12.206 -14.740 1.00 0.00 H new ATOM 0 HG22 THR A 30 21.384 12.278 -13.016 1.00 0.00 H new ATOM 0 HG23 THR A 30 19.702 12.568 -13.519 1.00 0.00 H new ATOM 424 N CYS A 31 21.232 13.594 -10.629 1.00 0.00 N ATOM 425 CA CYS A 31 22.051 13.032 -9.562 1.00 0.00 C ATOM 426 C CYS A 31 23.349 12.454 -10.119 1.00 0.00 C ATOM 427 O CYS A 31 23.407 12.034 -11.274 1.00 0.00 O ATOM 428 CB CYS A 31 21.275 11.945 -8.815 1.00 0.00 C ATOM 429 SG CYS A 31 22.141 11.285 -7.354 1.00 0.00 S ATOM 0 H CYS A 31 20.254 13.305 -10.607 1.00 0.00 H new ATOM 0 HA CYS A 31 22.300 13.834 -8.868 1.00 0.00 H new ATOM 0 HB2 CYS A 31 20.313 12.350 -8.502 1.00 0.00 H new ATOM 0 HB3 CYS A 31 21.067 11.125 -9.502 1.00 0.00 H new ATOM 0 HG CYS A 31 21.288 11.102 -6.390 1.00 0.00 H new ATOM 434 N GLU A 32 24.387 12.437 -9.288 1.00 0.00 N ATOM 435 CA GLU A 32 25.684 11.912 -9.698 1.00 0.00 C ATOM 436 C GLU A 32 25.934 10.539 -9.083 1.00 0.00 C ATOM 437 O GLU A 32 26.636 9.707 -9.659 1.00 0.00 O ATOM 438 CB GLU A 32 26.801 12.876 -9.293 1.00 0.00 C ATOM 439 CG GLU A 32 26.937 13.052 -7.790 1.00 0.00 C ATOM 440 CD GLU A 32 28.171 13.845 -7.404 1.00 0.00 C ATOM 441 OE1 GLU A 32 29.190 13.739 -8.119 1.00 0.00 O ATOM 442 OE2 GLU A 32 28.118 14.570 -6.389 1.00 0.00 O ATOM 0 H GLU A 32 24.355 12.780 -8.328 1.00 0.00 H new ATOM 0 HA GLU A 32 25.679 11.809 -10.783 1.00 0.00 H new ATOM 0 HB2 GLU A 32 27.747 12.513 -9.695 1.00 0.00 H new ATOM 0 HB3 GLU A 32 26.614 13.848 -9.749 1.00 0.00 H new ATOM 0 HG2 GLU A 32 26.051 13.557 -7.406 1.00 0.00 H new ATOM 0 HG3 GLU A 32 26.977 12.072 -7.315 1.00 0.00 H new ATOM 449 N ARG A 33 25.356 10.309 -7.908 1.00 0.00 N ATOM 450 CA ARG A 33 25.517 9.038 -7.213 1.00 0.00 C ATOM 451 C ARG A 33 24.815 7.913 -7.967 1.00 0.00 C ATOM 452 O ARG A 33 25.430 6.901 -8.307 1.00 0.00 O ATOM 453 CB ARG A 33 24.962 9.136 -5.791 1.00 0.00 C ATOM 454 CG ARG A 33 25.587 8.144 -4.823 1.00 0.00 C ATOM 455 CD ARG A 33 25.188 8.442 -3.386 1.00 0.00 C ATOM 456 NE ARG A 33 25.833 7.534 -2.440 1.00 0.00 N ATOM 457 CZ ARG A 33 27.053 7.727 -1.952 1.00 0.00 C ATOM 458 NH1 ARG A 33 27.757 8.789 -2.318 1.00 0.00 N ATOM 459 NH2 ARG A 33 27.571 6.856 -1.096 1.00 0.00 N ATOM 0 H ARG A 33 24.772 10.987 -7.418 1.00 0.00 H new ATOM 0 HA ARG A 33 26.582 8.811 -7.166 1.00 0.00 H new ATOM 0 HB2 ARG A 33 25.123 10.147 -5.416 1.00 0.00 H new ATOM 0 HB3 ARG A 33 23.884 8.974 -5.819 1.00 0.00 H new ATOM 0 HG2 ARG A 33 25.277 7.133 -5.086 1.00 0.00 H new ATOM 0 HG3 ARG A 33 26.673 8.179 -4.915 1.00 0.00 H new ATOM 0 HD2 ARG A 33 25.455 9.470 -3.141 1.00 0.00 H new ATOM 0 HD3 ARG A 33 24.106 8.361 -3.286 1.00 0.00 H new ATOM 0 HE ARG A 33 25.318 6.707 -2.138 1.00 0.00 H new ATOM 0 HH11 ARG A 33 27.362 9.461 -2.976 1.00 0.00 H new ATOM 0 HH12 ARG A 33 28.694 8.934 -1.941 1.00 0.00 H new ATOM 0 HH21 ARG A 33 27.032 6.038 -0.812 1.00 0.00 H new ATOM 0 HH22 ARG A 33 28.508 7.005 -0.721 1.00 0.00 H new ATOM 473 N CYS A 34 23.525 8.096 -8.226 1.00 0.00 N ATOM 474 CA CYS A 34 22.738 7.096 -8.939 1.00 0.00 C ATOM 475 C CYS A 34 22.718 7.387 -10.437 1.00 0.00 C ATOM 476 O CYS A 34 22.279 6.560 -11.234 1.00 0.00 O ATOM 477 CB CYS A 34 21.308 7.061 -8.396 1.00 0.00 C ATOM 478 SG CYS A 34 20.394 8.622 -8.607 1.00 0.00 S ATOM 0 H CYS A 34 23.002 8.928 -7.953 1.00 0.00 H new ATOM 0 HA CYS A 34 23.203 6.123 -8.782 1.00 0.00 H new ATOM 0 HB2 CYS A 34 20.761 6.262 -8.895 1.00 0.00 H new ATOM 0 HB3 CYS A 34 21.340 6.811 -7.335 1.00 0.00 H new ATOM 0 HG CYS A 34 20.997 9.570 -7.953 1.00 0.00 H new ATOM 483 N ASN A 35 23.199 8.569 -10.811 1.00 0.00 N ATOM 484 CA ASN A 35 23.236 8.969 -12.212 1.00 0.00 C ATOM 485 C ASN A 35 21.827 9.057 -12.791 1.00 0.00 C ATOM 486 O ASN A 35 21.587 8.657 -13.929 1.00 0.00 O ATOM 487 CB ASN A 35 24.073 7.979 -13.025 1.00 0.00 C ATOM 488 CG ASN A 35 25.558 8.112 -12.747 1.00 0.00 C ATOM 489 OD1 ASN A 35 26.280 8.787 -13.481 1.00 0.00 O ATOM 490 ND2 ASN A 35 26.020 7.467 -11.683 1.00 0.00 N ATOM 0 H ASN A 35 23.568 9.265 -10.163 1.00 0.00 H new ATOM 0 HA ASN A 35 23.695 9.956 -12.270 1.00 0.00 H new ATOM 0 HB2 ASN A 35 23.753 6.963 -12.796 1.00 0.00 H new ATOM 0 HB3 ASN A 35 23.889 8.139 -14.087 1.00 0.00 H new ATOM 0 HD21 ASN A 35 27.011 7.519 -11.445 1.00 0.00 H new ATOM 0 HD22 ASN A 35 25.384 6.919 -11.103 1.00 0.00 H new ATOM 497 N GLY A 36 20.899 9.584 -11.998 1.00 0.00 N ATOM 498 CA GLY A 36 19.526 9.715 -12.449 1.00 0.00 C ATOM 499 C GLY A 36 18.824 8.377 -12.565 1.00 0.00 C ATOM 500 O GLY A 36 17.917 8.211 -13.381 1.00 0.00 O ATOM 0 H GLY A 36 21.074 9.922 -11.052 1.00 0.00 H new ATOM 0 HA2 GLY A 36 18.978 10.351 -11.754 1.00 0.00 H new ATOM 0 HA3 GLY A 36 19.511 10.215 -13.418 1.00 0.00 H new ATOM 504 N LYS A 37 19.243 7.417 -11.747 1.00 0.00 N ATOM 505 CA LYS A 37 18.649 6.085 -11.761 1.00 0.00 C ATOM 506 C LYS A 37 17.649 5.924 -10.621 1.00 0.00 C ATOM 507 O LYS A 37 16.538 5.436 -10.821 1.00 0.00 O ATOM 508 CB LYS A 37 19.740 5.017 -11.652 1.00 0.00 C ATOM 509 CG LYS A 37 20.509 4.799 -12.943 1.00 0.00 C ATOM 510 CD LYS A 37 19.716 3.960 -13.930 1.00 0.00 C ATOM 511 CE LYS A 37 19.682 2.496 -13.517 1.00 0.00 C ATOM 512 NZ LYS A 37 18.767 1.697 -14.377 1.00 0.00 N ATOM 0 H LYS A 37 19.992 7.537 -11.065 1.00 0.00 H new ATOM 0 HA LYS A 37 18.120 5.960 -12.706 1.00 0.00 H new ATOM 0 HB2 LYS A 37 20.439 5.303 -10.866 1.00 0.00 H new ATOM 0 HB3 LYS A 37 19.285 4.075 -11.346 1.00 0.00 H new ATOM 0 HG2 LYS A 37 20.747 5.763 -13.393 1.00 0.00 H new ATOM 0 HG3 LYS A 37 21.456 4.306 -12.724 1.00 0.00 H new ATOM 0 HD2 LYS A 37 18.698 4.343 -13.999 1.00 0.00 H new ATOM 0 HD3 LYS A 37 20.158 4.049 -14.922 1.00 0.00 H new ATOM 0 HE2 LYS A 37 20.688 2.080 -13.573 1.00 0.00 H new ATOM 0 HE3 LYS A 37 19.362 2.419 -12.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 18.773 0.706 -14.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 17.802 2.078 -14.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 19.086 1.749 -15.365 1.00 0.00 H new ATOM 526 N GLY A 38 18.052 6.339 -9.423 1.00 0.00 N ATOM 527 CA GLY A 38 17.178 6.233 -8.269 1.00 0.00 C ATOM 528 C GLY A 38 17.624 5.154 -7.302 1.00 0.00 C ATOM 529 O GLY A 38 16.898 4.808 -6.371 1.00 0.00 O ATOM 0 H GLY A 38 18.967 6.746 -9.232 1.00 0.00 H new ATOM 0 HA2 GLY A 38 17.148 7.191 -7.751 1.00 0.00 H new ATOM 0 HA3 GLY A 38 16.163 6.020 -8.604 1.00 0.00 H new ATOM 533 N ASN A 39 18.821 4.621 -7.523 1.00 0.00 N ATOM 534 CA ASN A 39 19.362 3.574 -6.664 1.00 0.00 C ATOM 535 C ASN A 39 20.846 3.803 -6.395 1.00 0.00 C ATOM 536 O ASN A 39 21.522 4.502 -7.149 1.00 0.00 O ATOM 537 CB ASN A 39 19.155 2.201 -7.307 1.00 0.00 C ATOM 538 CG ASN A 39 20.197 1.895 -8.365 1.00 0.00 C ATOM 539 OD1 ASN A 39 20.672 2.792 -9.062 1.00 0.00 O ATOM 540 ND2 ASN A 39 20.556 0.623 -8.491 1.00 0.00 N ATOM 0 H ASN A 39 19.435 4.897 -8.290 1.00 0.00 H new ATOM 0 HA ASN A 39 18.830 3.607 -5.713 1.00 0.00 H new ATOM 0 HB2 ASN A 39 19.189 1.432 -6.535 1.00 0.00 H new ATOM 0 HB3 ASN A 39 18.162 2.159 -7.756 1.00 0.00 H new ATOM 0 HD21 ASN A 39 21.252 0.356 -9.187 1.00 0.00 H new ATOM 0 HD22 ASN A 39 20.136 -0.087 -7.892 1.00 0.00 H new ATOM 547 N GLU A 40 21.345 3.208 -5.316 1.00 0.00 N ATOM 548 CA GLU A 40 22.749 3.348 -4.948 1.00 0.00 C ATOM 549 C GLU A 40 23.655 2.748 -6.019 1.00 0.00 C ATOM 550 O GLU A 40 23.364 1.701 -6.599 1.00 0.00 O ATOM 551 CB GLU A 40 23.016 2.672 -3.602 1.00 0.00 C ATOM 552 CG GLU A 40 22.578 3.502 -2.406 1.00 0.00 C ATOM 553 CD GLU A 40 23.674 4.419 -1.899 1.00 0.00 C ATOM 554 OE1 GLU A 40 24.518 3.952 -1.106 1.00 0.00 O ATOM 555 OE2 GLU A 40 23.688 5.603 -2.295 1.00 0.00 O ATOM 0 H GLU A 40 20.798 2.625 -4.682 1.00 0.00 H new ATOM 0 HA GLU A 40 22.971 4.412 -4.863 1.00 0.00 H new ATOM 0 HB2 GLU A 40 22.498 1.713 -3.577 1.00 0.00 H new ATOM 0 HB3 GLU A 40 24.082 2.461 -3.516 1.00 0.00 H new ATOM 0 HG2 GLU A 40 21.709 4.099 -2.682 1.00 0.00 H new ATOM 0 HG3 GLU A 40 22.265 2.836 -1.601 1.00 0.00 H new ATOM 562 N PRO A 41 24.780 3.425 -6.290 1.00 0.00 N ATOM 563 CA PRO A 41 25.752 2.979 -7.293 1.00 0.00 C ATOM 564 C PRO A 41 26.497 1.721 -6.857 1.00 0.00 C ATOM 565 O PRO A 41 27.519 1.361 -7.440 1.00 0.00 O ATOM 566 CB PRO A 41 26.717 4.161 -7.403 1.00 0.00 C ATOM 567 CG PRO A 41 26.614 4.858 -6.090 1.00 0.00 C ATOM 568 CD PRO A 41 25.191 4.680 -5.637 1.00 0.00 C ATOM 0 HA PRO A 41 25.273 2.714 -8.236 1.00 0.00 H new ATOM 0 HB2 PRO A 41 27.736 3.824 -7.593 1.00 0.00 H new ATOM 0 HB3 PRO A 41 26.441 4.822 -8.225 1.00 0.00 H new ATOM 0 HG2 PRO A 41 27.310 4.433 -5.367 1.00 0.00 H new ATOM 0 HG3 PRO A 41 26.863 5.915 -6.189 1.00 0.00 H new ATOM 0 HD2 PRO A 41 25.121 4.610 -4.552 1.00 0.00 H new ATOM 0 HD3 PRO A 41 24.564 5.517 -5.944 1.00 0.00 H new ATOM 576 N GLY A 42 25.978 1.057 -5.829 1.00 0.00 N ATOM 577 CA GLY A 42 26.608 -0.153 -5.334 1.00 0.00 C ATOM 578 C GLY A 42 25.651 -1.023 -4.543 1.00 0.00 C ATOM 579 O GLY A 42 26.014 -1.572 -3.502 1.00 0.00 O ATOM 0 H GLY A 42 25.133 1.335 -5.330 1.00 0.00 H new ATOM 0 HA2 GLY A 42 27.003 -0.724 -6.175 1.00 0.00 H new ATOM 0 HA3 GLY A 42 27.456 0.114 -4.704 1.00 0.00 H new ATOM 583 N THR A 43 24.422 -1.148 -5.036 1.00 0.00 N ATOM 584 CA THR A 43 23.409 -1.954 -4.367 1.00 0.00 C ATOM 585 C THR A 43 22.745 -2.922 -5.341 1.00 0.00 C ATOM 586 O THR A 43 23.145 -3.023 -6.501 1.00 0.00 O ATOM 587 CB THR A 43 22.326 -1.071 -3.720 1.00 0.00 C ATOM 588 OG1 THR A 43 21.850 -0.107 -4.665 1.00 0.00 O ATOM 589 CG2 THR A 43 22.871 -0.359 -2.491 1.00 0.00 C ATOM 0 H THR A 43 24.105 -0.701 -5.896 1.00 0.00 H new ATOM 0 HA THR A 43 23.919 -2.520 -3.588 1.00 0.00 H new ATOM 0 HB THR A 43 21.501 -1.714 -3.412 1.00 0.00 H new ATOM 0 HG1 THR A 43 20.973 0.226 -4.380 1.00 0.00 H new ATOM 0 HG21 THR A 43 22.088 0.259 -2.051 1.00 0.00 H new ATOM 0 HG22 THR A 43 23.204 -1.097 -1.761 1.00 0.00 H new ATOM 0 HG23 THR A 43 23.712 0.272 -2.779 1.00 0.00 H new ATOM 597 N LYS A 44 21.729 -3.631 -4.862 1.00 0.00 N ATOM 598 CA LYS A 44 21.007 -4.590 -5.690 1.00 0.00 C ATOM 599 C LYS A 44 19.545 -4.184 -5.843 1.00 0.00 C ATOM 600 O LYS A 44 18.996 -3.475 -4.999 1.00 0.00 O ATOM 601 CB LYS A 44 21.098 -5.991 -5.081 1.00 0.00 C ATOM 602 CG LYS A 44 20.462 -6.099 -3.707 1.00 0.00 C ATOM 603 CD LYS A 44 21.105 -7.200 -2.880 1.00 0.00 C ATOM 604 CE LYS A 44 20.736 -7.080 -1.409 1.00 0.00 C ATOM 605 NZ LYS A 44 19.452 -7.768 -1.101 1.00 0.00 N ATOM 0 H LYS A 44 21.386 -3.560 -3.904 1.00 0.00 H new ATOM 0 HA LYS A 44 21.468 -4.600 -6.678 1.00 0.00 H new ATOM 0 HB2 LYS A 44 20.616 -6.702 -5.752 1.00 0.00 H new ATOM 0 HB3 LYS A 44 22.147 -6.280 -5.010 1.00 0.00 H new ATOM 0 HG2 LYS A 44 20.558 -5.147 -3.185 1.00 0.00 H new ATOM 0 HG3 LYS A 44 19.396 -6.298 -3.813 1.00 0.00 H new ATOM 0 HD2 LYS A 44 20.788 -8.172 -3.258 1.00 0.00 H new ATOM 0 HD3 LYS A 44 22.188 -7.153 -2.989 1.00 0.00 H new ATOM 0 HE2 LYS A 44 21.532 -7.507 -0.799 1.00 0.00 H new ATOM 0 HE3 LYS A 44 20.657 -6.027 -1.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 19.219 -7.634 -0.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 18.694 -7.367 -1.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 19.546 -8.784 -1.302 1.00 0.00 H new ATOM 619 N VAL A 45 18.918 -4.640 -6.923 1.00 0.00 N ATOM 620 CA VAL A 45 17.519 -4.327 -7.184 1.00 0.00 C ATOM 621 C VAL A 45 16.814 -5.492 -7.871 1.00 0.00 C ATOM 622 O VAL A 45 17.439 -6.272 -8.588 1.00 0.00 O ATOM 623 CB VAL A 45 17.379 -3.069 -8.060 1.00 0.00 C ATOM 624 CG1 VAL A 45 18.478 -3.025 -9.112 1.00 0.00 C ATOM 625 CG2 VAL A 45 16.005 -3.023 -8.711 1.00 0.00 C ATOM 0 H VAL A 45 19.358 -5.228 -7.631 1.00 0.00 H new ATOM 0 HA VAL A 45 17.051 -4.141 -6.217 1.00 0.00 H new ATOM 0 HB VAL A 45 17.484 -2.191 -7.423 1.00 0.00 H new ATOM 0 HG11 VAL A 45 18.363 -2.129 -9.722 1.00 0.00 H new ATOM 0 HG12 VAL A 45 19.451 -3.007 -8.621 1.00 0.00 H new ATOM 0 HG13 VAL A 45 18.409 -3.908 -9.748 1.00 0.00 H new ATOM 0 HG21 VAL A 45 15.924 -2.127 -9.326 1.00 0.00 H new ATOM 0 HG22 VAL A 45 15.869 -3.906 -9.336 1.00 0.00 H new ATOM 0 HG23 VAL A 45 15.237 -3.003 -7.938 1.00 0.00 H new ATOM 635 N GLN A 46 15.508 -5.602 -7.646 1.00 0.00 N ATOM 636 CA GLN A 46 14.719 -6.672 -8.243 1.00 0.00 C ATOM 637 C GLN A 46 13.782 -6.124 -9.315 1.00 0.00 C ATOM 638 O GLN A 46 13.500 -4.926 -9.354 1.00 0.00 O ATOM 639 CB GLN A 46 13.911 -7.401 -7.167 1.00 0.00 C ATOM 640 CG GLN A 46 14.750 -7.864 -5.987 1.00 0.00 C ATOM 641 CD GLN A 46 13.907 -8.389 -4.842 1.00 0.00 C ATOM 642 OE1 GLN A 46 13.972 -7.879 -3.723 1.00 0.00 O ATOM 643 NE2 GLN A 46 13.108 -9.414 -5.116 1.00 0.00 N ATOM 0 H GLN A 46 14.975 -4.964 -7.055 1.00 0.00 H new ATOM 0 HA GLN A 46 15.406 -7.377 -8.712 1.00 0.00 H new ATOM 0 HB2 GLN A 46 13.123 -6.740 -6.805 1.00 0.00 H new ATOM 0 HB3 GLN A 46 13.421 -8.265 -7.615 1.00 0.00 H new ATOM 0 HG2 GLN A 46 15.435 -8.645 -6.317 1.00 0.00 H new ATOM 0 HG3 GLN A 46 15.361 -7.034 -5.632 1.00 0.00 H new ATOM 0 HE21 GLN A 46 13.086 -9.806 -6.057 1.00 0.00 H new ATOM 0 HE22 GLN A 46 12.517 -9.809 -4.385 1.00 0.00 H new ATOM 652 N HIS A 47 13.301 -7.009 -10.183 1.00 0.00 N ATOM 653 CA HIS A 47 12.395 -6.614 -11.255 1.00 0.00 C ATOM 654 C HIS A 47 10.945 -6.661 -10.786 1.00 0.00 C ATOM 655 O HIS A 47 10.431 -7.721 -10.429 1.00 0.00 O ATOM 656 CB HIS A 47 12.581 -7.524 -12.470 1.00 0.00 C ATOM 657 CG HIS A 47 11.450 -7.453 -13.450 1.00 0.00 C ATOM 658 ND1 HIS A 47 11.159 -6.321 -14.181 1.00 0.00 N ATOM 659 CD2 HIS A 47 10.538 -8.383 -13.818 1.00 0.00 C ATOM 660 CE1 HIS A 47 10.115 -6.557 -14.956 1.00 0.00 C ATOM 661 NE2 HIS A 47 9.720 -7.801 -14.755 1.00 0.00 N ATOM 0 H HIS A 47 13.524 -8.004 -10.165 1.00 0.00 H new ATOM 0 HA HIS A 47 12.633 -5.589 -11.539 1.00 0.00 H new ATOM 0 HB2 HIS A 47 13.508 -7.255 -12.977 1.00 0.00 H new ATOM 0 HB3 HIS A 47 12.692 -8.553 -12.129 1.00 0.00 H new ATOM 0 HD2 HIS A 47 10.467 -9.394 -13.445 1.00 0.00 H new ATOM 0 HE1 HIS A 47 9.662 -5.852 -15.638 1.00 0.00 H new ATOM 0 HE2 HIS A 47 8.935 -8.256 -15.220 1.00 0.00 H new ATOM 669 N CYS A 48 10.289 -5.505 -10.789 1.00 0.00 N ATOM 670 CA CYS A 48 8.898 -5.413 -10.362 1.00 0.00 C ATOM 671 C CYS A 48 7.973 -6.084 -11.374 1.00 0.00 C ATOM 672 O CYS A 48 8.037 -5.803 -12.571 1.00 0.00 O ATOM 673 CB CYS A 48 8.494 -3.949 -10.179 1.00 0.00 C ATOM 674 SG CYS A 48 6.998 -3.711 -9.167 1.00 0.00 S ATOM 0 H CYS A 48 10.699 -4.618 -11.083 1.00 0.00 H new ATOM 0 HA CYS A 48 8.802 -5.931 -9.408 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.321 -3.410 -9.717 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.331 -3.503 -11.160 1.00 0.00 H new ATOM 0 HG CYS A 48 6.681 -2.450 -9.151 1.00 0.00 H new ATOM 679 N HIS A 49 7.114 -6.972 -10.884 1.00 0.00 N ATOM 680 CA HIS A 49 6.175 -7.683 -11.745 1.00 0.00 C ATOM 681 C HIS A 49 4.885 -6.887 -11.915 1.00 0.00 C ATOM 682 O HIS A 49 4.330 -6.812 -13.012 1.00 0.00 O ATOM 683 CB HIS A 49 5.864 -9.063 -11.166 1.00 0.00 C ATOM 684 CG HIS A 49 6.967 -10.057 -11.361 1.00 0.00 C ATOM 685 ND1 HIS A 49 8.046 -10.162 -10.508 1.00 0.00 N ATOM 686 CD2 HIS A 49 7.154 -10.995 -12.318 1.00 0.00 C ATOM 687 CE1 HIS A 49 8.849 -11.120 -10.933 1.00 0.00 C ATOM 688 NE2 HIS A 49 8.331 -11.643 -12.030 1.00 0.00 N ATOM 0 H HIS A 49 7.049 -7.216 -9.896 1.00 0.00 H new ATOM 0 HA HIS A 49 6.638 -7.804 -12.724 1.00 0.00 H new ATOM 0 HB2 HIS A 49 5.660 -8.963 -10.100 1.00 0.00 H new ATOM 0 HB3 HIS A 49 4.955 -9.446 -11.630 1.00 0.00 H new ATOM 0 HD2 HIS A 49 6.500 -11.197 -13.153 1.00 0.00 H new ATOM 0 HE1 HIS A 49 9.773 -11.424 -10.463 1.00 0.00 H new ATOM 0 HE2 HIS A 49 8.738 -12.404 -12.574 1.00 0.00 H new ATOM 696 N TYR A 50 4.412 -6.295 -10.824 1.00 0.00 N ATOM 697 CA TYR A 50 3.185 -5.508 -10.851 1.00 0.00 C ATOM 698 C TYR A 50 3.071 -4.722 -12.154 1.00 0.00 C ATOM 699 O TYR A 50 2.144 -4.927 -12.938 1.00 0.00 O ATOM 700 CB TYR A 50 3.142 -4.550 -9.660 1.00 0.00 C ATOM 701 CG TYR A 50 2.518 -5.152 -8.421 1.00 0.00 C ATOM 702 CD1 TYR A 50 2.904 -6.407 -7.965 1.00 0.00 C ATOM 703 CD2 TYR A 50 1.543 -4.468 -7.707 1.00 0.00 C ATOM 704 CE1 TYR A 50 2.337 -6.962 -6.835 1.00 0.00 C ATOM 705 CE2 TYR A 50 0.972 -5.014 -6.574 1.00 0.00 C ATOM 706 CZ TYR A 50 1.372 -6.262 -6.142 1.00 0.00 C ATOM 707 OH TYR A 50 0.804 -6.810 -5.015 1.00 0.00 O ATOM 0 H TYR A 50 4.860 -6.345 -9.909 1.00 0.00 H new ATOM 0 HA TYR A 50 2.341 -6.195 -10.787 1.00 0.00 H new ATOM 0 HB2 TYR A 50 4.157 -4.229 -9.426 1.00 0.00 H new ATOM 0 HB3 TYR A 50 2.582 -3.658 -9.942 1.00 0.00 H new ATOM 0 HD1 TYR A 50 3.661 -6.958 -8.504 1.00 0.00 H new ATOM 0 HD2 TYR A 50 1.226 -3.492 -8.043 1.00 0.00 H new ATOM 0 HE1 TYR A 50 2.648 -7.939 -6.496 1.00 0.00 H new ATOM 0 HE2 TYR A 50 0.217 -4.467 -6.029 1.00 0.00 H new ATOM 0 HH TYR A 50 0.143 -6.187 -4.646 1.00 0.00 H new ATOM 717 N CYS A 51 4.023 -3.822 -12.379 1.00 0.00 N ATOM 718 CA CYS A 51 4.032 -3.004 -13.586 1.00 0.00 C ATOM 719 C CYS A 51 4.876 -3.656 -14.678 1.00 0.00 C ATOM 720 O CYS A 51 4.531 -3.604 -15.858 1.00 0.00 O ATOM 721 CB CYS A 51 4.571 -1.606 -13.276 1.00 0.00 C ATOM 722 SG CYS A 51 6.144 -1.603 -12.358 1.00 0.00 S ATOM 0 H CYS A 51 4.798 -3.641 -11.741 1.00 0.00 H new ATOM 0 HA CYS A 51 3.006 -2.919 -13.945 1.00 0.00 H new ATOM 0 HB2 CYS A 51 4.708 -1.065 -14.212 1.00 0.00 H new ATOM 0 HB3 CYS A 51 3.825 -1.060 -12.699 1.00 0.00 H new ATOM 0 HG CYS A 51 6.051 -0.800 -11.340 1.00 0.00 H new ATOM 727 N GLY A 52 5.984 -4.270 -14.275 1.00 0.00 N ATOM 728 CA GLY A 52 6.860 -4.922 -15.230 1.00 0.00 C ATOM 729 C GLY A 52 7.914 -3.985 -15.786 1.00 0.00 C ATOM 730 O GLY A 52 8.506 -4.254 -16.830 1.00 0.00 O ATOM 0 H GLY A 52 6.291 -4.327 -13.304 1.00 0.00 H new ATOM 0 HA2 GLY A 52 7.349 -5.769 -14.750 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.264 -5.321 -16.051 1.00 0.00 H new ATOM 734 N GLY A 53 8.149 -2.879 -15.085 1.00 0.00 N ATOM 735 CA GLY A 53 9.137 -1.915 -15.531 1.00 0.00 C ATOM 736 C GLY A 53 8.511 -0.728 -16.238 1.00 0.00 C ATOM 737 O GLY A 53 9.099 -0.168 -17.163 1.00 0.00 O ATOM 0 H GLY A 53 7.673 -2.634 -14.217 1.00 0.00 H new ATOM 0 HA2 GLY A 53 9.709 -1.562 -14.673 1.00 0.00 H new ATOM 0 HA3 GLY A 53 9.841 -2.405 -16.204 1.00 0.00 H new ATOM 741 N SER A 54 7.315 -0.346 -15.804 1.00 0.00 N ATOM 742 CA SER A 54 6.606 0.778 -16.405 1.00 0.00 C ATOM 743 C SER A 54 6.142 1.762 -15.336 1.00 0.00 C ATOM 744 O SER A 54 6.005 2.957 -15.594 1.00 0.00 O ATOM 745 CB SER A 54 5.405 0.279 -17.211 1.00 0.00 C ATOM 746 OG SER A 54 4.420 -0.283 -16.362 1.00 0.00 O ATOM 0 H SER A 54 6.816 -0.798 -15.038 1.00 0.00 H new ATOM 0 HA SER A 54 7.295 1.294 -17.074 1.00 0.00 H new ATOM 0 HB2 SER A 54 4.974 1.105 -17.777 1.00 0.00 H new ATOM 0 HB3 SER A 54 5.733 -0.466 -17.936 1.00 0.00 H new ATOM 0 HG SER A 54 3.662 -0.593 -16.901 1.00 0.00 H new ATOM 752 N GLY A 55 5.902 1.250 -14.133 1.00 0.00 N ATOM 753 CA GLY A 55 5.456 2.096 -13.042 1.00 0.00 C ATOM 754 C GLY A 55 3.954 2.304 -13.045 1.00 0.00 C ATOM 755 O GLY A 55 3.464 3.344 -12.608 1.00 0.00 O ATOM 0 H GLY A 55 6.009 0.264 -13.895 1.00 0.00 H new ATOM 0 HA2 GLY A 55 5.756 1.649 -12.094 1.00 0.00 H new ATOM 0 HA3 GLY A 55 5.954 3.063 -13.110 1.00 0.00 H new ATOM 759 N MET A 56 3.223 1.311 -13.541 1.00 0.00 N ATOM 760 CA MET A 56 1.768 1.390 -13.600 1.00 0.00 C ATOM 761 C MET A 56 1.134 0.071 -13.169 1.00 0.00 C ATOM 762 O MET A 56 1.447 -0.986 -13.717 1.00 0.00 O ATOM 763 CB MET A 56 1.312 1.750 -15.016 1.00 0.00 C ATOM 764 CG MET A 56 -0.198 1.831 -15.166 1.00 0.00 C ATOM 765 SD MET A 56 -0.829 3.505 -14.940 1.00 0.00 S ATOM 766 CE MET A 56 -1.792 3.305 -13.443 1.00 0.00 C ATOM 0 H MET A 56 3.614 0.443 -13.908 1.00 0.00 H new ATOM 0 HA MET A 56 1.443 2.171 -12.912 1.00 0.00 H new ATOM 0 HB2 MET A 56 1.749 2.708 -15.297 1.00 0.00 H new ATOM 0 HB3 MET A 56 1.699 1.007 -15.713 1.00 0.00 H new ATOM 0 HG2 MET A 56 -0.481 1.471 -16.155 1.00 0.00 H new ATOM 0 HG3 MET A 56 -0.668 1.168 -14.439 1.00 0.00 H new ATOM 0 HE1 MET A 56 -2.490 4.136 -13.346 1.00 0.00 H new ATOM 0 HE2 MET A 56 -2.348 2.368 -13.490 1.00 0.00 H new ATOM 0 HE3 MET A 56 -1.125 3.288 -12.581 1.00 0.00 H new ATOM 776 N GLU A 57 0.243 0.142 -12.185 1.00 0.00 N ATOM 777 CA GLU A 57 -0.433 -1.048 -11.681 1.00 0.00 C ATOM 778 C GLU A 57 -1.816 -1.195 -12.309 1.00 0.00 C ATOM 779 O GLU A 57 -2.462 -0.206 -12.656 1.00 0.00 O ATOM 780 CB GLU A 57 -0.557 -0.984 -10.157 1.00 0.00 C ATOM 781 CG GLU A 57 -1.617 -1.915 -9.593 1.00 0.00 C ATOM 782 CD GLU A 57 -1.180 -3.367 -9.598 1.00 0.00 C ATOM 783 OE1 GLU A 57 -0.493 -3.776 -10.558 1.00 0.00 O ATOM 784 OE2 GLU A 57 -1.525 -4.094 -8.644 1.00 0.00 O ATOM 0 H GLU A 57 -0.027 1.010 -11.722 1.00 0.00 H new ATOM 0 HA GLU A 57 0.165 -1.917 -11.954 1.00 0.00 H new ATOM 0 HB2 GLU A 57 0.407 -1.232 -9.712 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -0.790 0.039 -9.863 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -1.854 -1.614 -8.572 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -2.532 -1.813 -10.176 1.00 0.00 H new ATOM 791 N THR A 58 -2.265 -2.438 -12.453 1.00 0.00 N ATOM 792 CA THR A 58 -3.569 -2.717 -13.041 1.00 0.00 C ATOM 793 C THR A 58 -4.536 -3.266 -11.998 1.00 0.00 C ATOM 794 O THR A 58 -4.248 -4.263 -11.335 1.00 0.00 O ATOM 795 CB THR A 58 -3.459 -3.722 -14.202 1.00 0.00 C ATOM 796 OG1 THR A 58 -2.366 -3.367 -15.057 1.00 0.00 O ATOM 797 CG2 THR A 58 -4.748 -3.761 -15.009 1.00 0.00 C ATOM 0 H THR A 58 -1.744 -3.268 -12.170 1.00 0.00 H new ATOM 0 HA THR A 58 -3.951 -1.771 -13.425 1.00 0.00 H new ATOM 0 HB THR A 58 -3.283 -4.711 -13.780 1.00 0.00 H new ATOM 0 HG1 THR A 58 -2.302 -4.012 -15.792 1.00 0.00 H new ATOM 0 HG21 THR A 58 -4.646 -4.478 -15.823 1.00 0.00 H new ATOM 0 HG22 THR A 58 -5.573 -4.061 -14.363 1.00 0.00 H new ATOM 0 HG23 THR A 58 -4.950 -2.772 -15.420 1.00 0.00 H new ATOM 805 N ILE A 59 -5.683 -2.610 -11.859 1.00 0.00 N ATOM 806 CA ILE A 59 -6.693 -3.035 -10.897 1.00 0.00 C ATOM 807 C ILE A 59 -7.902 -3.640 -11.602 1.00 0.00 C ATOM 808 O ILE A 59 -8.801 -2.923 -12.039 1.00 0.00 O ATOM 809 CB ILE A 59 -7.160 -1.862 -10.016 1.00 0.00 C ATOM 810 CG1 ILE A 59 -5.972 -1.250 -9.271 1.00 0.00 C ATOM 811 CG2 ILE A 59 -8.225 -2.328 -9.034 1.00 0.00 C ATOM 812 CD1 ILE A 59 -5.199 -0.241 -10.092 1.00 0.00 C ATOM 0 H ILE A 59 -5.936 -1.783 -12.400 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.228 -3.791 -10.264 1.00 0.00 H new ATOM 0 HB ILE A 59 -7.595 -1.096 -10.658 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -6.333 -0.767 -8.363 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -5.297 -2.048 -8.962 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -8.545 -1.487 -8.418 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -9.080 -2.721 -9.584 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -7.814 -3.110 -8.395 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -4.372 0.152 -9.501 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -4.808 -0.724 -10.988 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -5.860 0.577 -10.379 1.00 0.00 H new ATOM 824 N ASN A 60 -7.918 -4.965 -11.706 1.00 0.00 N ATOM 825 CA ASN A 60 -9.018 -5.668 -12.356 1.00 0.00 C ATOM 826 C ASN A 60 -10.228 -5.758 -11.431 1.00 0.00 C ATOM 827 O ASN A 60 -10.272 -6.592 -10.526 1.00 0.00 O ATOM 828 CB ASN A 60 -8.577 -7.071 -12.775 1.00 0.00 C ATOM 829 CG ASN A 60 -7.116 -7.122 -13.179 1.00 0.00 C ATOM 830 OD1 ASN A 60 -6.289 -7.712 -12.483 1.00 0.00 O ATOM 831 ND2 ASN A 60 -6.792 -6.502 -14.307 1.00 0.00 N ATOM 0 H ASN A 60 -7.182 -5.573 -11.348 1.00 0.00 H new ATOM 0 HA ASN A 60 -9.303 -5.104 -13.244 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -8.747 -7.764 -11.951 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -9.193 -7.409 -13.608 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -5.824 -6.502 -14.629 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -7.511 -6.026 -14.852 1.00 0.00 H new ATOM 838 N THR A 61 -11.211 -4.893 -11.665 1.00 0.00 N ATOM 839 CA THR A 61 -12.421 -4.874 -10.853 1.00 0.00 C ATOM 840 C THR A 61 -13.666 -5.025 -11.720 1.00 0.00 C ATOM 841 O THR A 61 -14.002 -4.137 -12.502 1.00 0.00 O ATOM 842 CB THR A 61 -12.531 -3.570 -10.040 1.00 0.00 C ATOM 843 OG1 THR A 61 -13.730 -3.582 -9.256 1.00 0.00 O ATOM 844 CG2 THR A 61 -12.532 -2.357 -10.958 1.00 0.00 C ATOM 0 H THR A 61 -11.192 -4.197 -12.410 1.00 0.00 H new ATOM 0 HA THR A 61 -12.355 -5.718 -10.166 1.00 0.00 H new ATOM 0 HB THR A 61 -11.666 -3.505 -9.380 1.00 0.00 H new ATOM 0 HG1 THR A 61 -13.792 -2.751 -8.741 1.00 0.00 H new ATOM 0 HG21 THR A 61 -12.611 -1.449 -10.361 1.00 0.00 H new ATOM 0 HG22 THR A 61 -11.606 -2.335 -11.532 1.00 0.00 H new ATOM 0 HG23 THR A 61 -13.380 -2.417 -11.640 1.00 0.00 H new ATOM 852 N GLY A 62 -14.348 -6.157 -11.575 1.00 0.00 N ATOM 853 CA GLY A 62 -15.550 -6.404 -12.351 1.00 0.00 C ATOM 854 C GLY A 62 -15.293 -6.370 -13.844 1.00 0.00 C ATOM 855 O GLY A 62 -14.196 -6.674 -14.314 1.00 0.00 O ATOM 0 H GLY A 62 -14.090 -6.907 -10.934 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -15.962 -7.376 -12.078 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -16.302 -5.657 -12.098 1.00 0.00 H new ATOM 859 N PRO A 63 -16.322 -5.993 -14.617 1.00 0.00 N ATOM 860 CA PRO A 63 -16.227 -5.913 -16.078 1.00 0.00 C ATOM 861 C PRO A 63 -15.334 -4.766 -16.539 1.00 0.00 C ATOM 862 O PRO A 63 -15.195 -4.516 -17.736 1.00 0.00 O ATOM 863 CB PRO A 63 -17.674 -5.673 -16.515 1.00 0.00 C ATOM 864 CG PRO A 63 -18.323 -5.028 -15.339 1.00 0.00 C ATOM 865 CD PRO A 63 -17.658 -5.616 -14.125 1.00 0.00 C ATOM 0 HA PRO A 63 -15.781 -6.810 -16.507 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -17.721 -5.031 -17.394 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -18.169 -6.608 -16.777 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -18.196 -3.946 -15.368 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -19.395 -5.223 -15.329 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -17.597 -4.894 -13.311 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -18.205 -6.479 -13.746 1.00 0.00 H new ATOM 873 N PHE A 64 -14.730 -4.071 -15.581 1.00 0.00 N ATOM 874 CA PHE A 64 -13.850 -2.950 -15.888 1.00 0.00 C ATOM 875 C PHE A 64 -12.516 -3.089 -15.161 1.00 0.00 C ATOM 876 O PHE A 64 -12.332 -3.993 -14.346 1.00 0.00 O ATOM 877 CB PHE A 64 -14.519 -1.629 -15.503 1.00 0.00 C ATOM 878 CG PHE A 64 -15.464 -1.752 -14.342 1.00 0.00 C ATOM 879 CD1 PHE A 64 -15.014 -1.578 -13.044 1.00 0.00 C ATOM 880 CD2 PHE A 64 -16.803 -2.041 -14.551 1.00 0.00 C ATOM 881 CE1 PHE A 64 -15.883 -1.691 -11.974 1.00 0.00 C ATOM 882 CE2 PHE A 64 -17.676 -2.155 -13.485 1.00 0.00 C ATOM 883 CZ PHE A 64 -17.215 -1.979 -12.195 1.00 0.00 C ATOM 0 H PHE A 64 -14.834 -4.265 -14.585 1.00 0.00 H new ATOM 0 HA PHE A 64 -13.660 -2.954 -16.961 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -13.748 -0.898 -15.258 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -15.063 -1.242 -16.365 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -13.973 -1.352 -12.865 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -17.169 -2.179 -15.558 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -15.520 -1.554 -10.966 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -18.717 -2.381 -13.661 1.00 0.00 H new ATOM 0 HZ PHE A 64 -17.895 -2.067 -11.361 1.00 0.00 H new ATOM 893 N VAL A 65 -11.588 -2.186 -15.461 1.00 0.00 N ATOM 894 CA VAL A 65 -10.271 -2.207 -14.836 1.00 0.00 C ATOM 895 C VAL A 65 -9.749 -0.793 -14.606 1.00 0.00 C ATOM 896 O VAL A 65 -9.846 0.065 -15.483 1.00 0.00 O ATOM 897 CB VAL A 65 -9.254 -2.984 -15.694 1.00 0.00 C ATOM 898 CG1 VAL A 65 -9.237 -2.449 -17.118 1.00 0.00 C ATOM 899 CG2 VAL A 65 -7.868 -2.912 -15.072 1.00 0.00 C ATOM 0 H VAL A 65 -11.724 -1.431 -16.133 1.00 0.00 H new ATOM 0 HA VAL A 65 -10.385 -2.710 -13.876 1.00 0.00 H new ATOM 0 HB VAL A 65 -9.558 -4.030 -15.728 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -8.513 -3.010 -17.709 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -10.228 -2.558 -17.559 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -8.958 -1.395 -17.107 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -7.162 -3.466 -15.691 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -7.553 -1.871 -15.005 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -7.894 -3.348 -14.073 1.00 0.00 H new ATOM 909 N MET A 66 -9.196 -0.558 -13.421 1.00 0.00 N ATOM 910 CA MET A 66 -8.657 0.752 -13.076 1.00 0.00 C ATOM 911 C MET A 66 -7.133 0.750 -13.148 1.00 0.00 C ATOM 912 O MET A 66 -6.495 -0.285 -12.956 1.00 0.00 O ATOM 913 CB MET A 66 -9.112 1.162 -11.674 1.00 0.00 C ATOM 914 CG MET A 66 -10.515 0.690 -11.328 1.00 0.00 C ATOM 915 SD MET A 66 -11.794 1.798 -11.952 1.00 0.00 S ATOM 916 CE MET A 66 -12.254 0.963 -13.469 1.00 0.00 C ATOM 0 H MET A 66 -9.109 -1.257 -12.684 1.00 0.00 H new ATOM 0 HA MET A 66 -9.036 1.474 -13.799 1.00 0.00 H new ATOM 0 HB2 MET A 66 -8.412 0.760 -10.942 1.00 0.00 H new ATOM 0 HB3 MET A 66 -9.072 2.248 -11.591 1.00 0.00 H new ATOM 0 HG2 MET A 66 -10.671 -0.307 -11.740 1.00 0.00 H new ATOM 0 HG3 MET A 66 -10.609 0.606 -10.245 1.00 0.00 H new ATOM 0 HE1 MET A 66 -13.303 1.162 -13.690 1.00 0.00 H new ATOM 0 HE2 MET A 66 -11.634 1.329 -14.288 1.00 0.00 H new ATOM 0 HE3 MET A 66 -12.105 -0.111 -13.353 1.00 0.00 H new ATOM 926 N ARG A 67 -6.556 1.915 -13.426 1.00 0.00 N ATOM 927 CA ARG A 67 -5.108 2.045 -13.524 1.00 0.00 C ATOM 928 C ARG A 67 -4.581 3.044 -12.498 1.00 0.00 C ATOM 929 O ARG A 67 -4.873 4.238 -12.572 1.00 0.00 O ATOM 930 CB ARG A 67 -4.709 2.488 -14.934 1.00 0.00 C ATOM 931 CG ARG A 67 -4.528 1.333 -15.906 1.00 0.00 C ATOM 932 CD ARG A 67 -5.590 0.264 -15.704 1.00 0.00 C ATOM 933 NE ARG A 67 -5.666 -0.653 -16.839 1.00 0.00 N ATOM 934 CZ ARG A 67 -6.372 -0.406 -17.937 1.00 0.00 C ATOM 935 NH1 ARG A 67 -7.058 0.722 -18.048 1.00 0.00 N ATOM 936 NH2 ARG A 67 -6.391 -1.290 -18.927 1.00 0.00 N ATOM 0 H ARG A 67 -7.069 2.781 -13.587 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.666 1.070 -13.317 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -5.471 3.163 -15.323 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -3.779 3.054 -14.879 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -4.576 1.706 -16.929 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -3.539 0.895 -15.772 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -5.370 -0.299 -14.797 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -6.560 0.739 -15.556 1.00 0.00 H new ATOM 0 HE ARG A 67 -5.149 -1.531 -16.785 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -7.045 1.404 -17.289 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -7.599 0.909 -18.892 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -5.864 -2.159 -18.845 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -6.933 -1.100 -19.770 1.00 0.00 H new ATOM 950 N SER A 68 -3.803 2.548 -11.542 1.00 0.00 N ATOM 951 CA SER A 68 -3.239 3.395 -10.498 1.00 0.00 C ATOM 952 C SER A 68 -1.740 3.151 -10.351 1.00 0.00 C ATOM 953 O SER A 68 -1.250 2.050 -10.604 1.00 0.00 O ATOM 954 CB SER A 68 -3.943 3.136 -9.165 1.00 0.00 C ATOM 955 OG SER A 68 -3.923 4.291 -8.345 1.00 0.00 O ATOM 0 H SER A 68 -3.549 1.563 -11.469 1.00 0.00 H new ATOM 0 HA SER A 68 -3.394 4.435 -10.786 1.00 0.00 H new ATOM 0 HB2 SER A 68 -4.974 2.834 -9.348 1.00 0.00 H new ATOM 0 HB3 SER A 68 -3.455 2.310 -8.647 1.00 0.00 H new ATOM 0 HG SER A 68 -4.381 4.100 -7.500 1.00 0.00 H new ATOM 961 N THR A 69 -1.015 4.186 -9.938 1.00 0.00 N ATOM 962 CA THR A 69 0.427 4.086 -9.757 1.00 0.00 C ATOM 963 C THR A 69 0.796 2.842 -8.957 1.00 0.00 C ATOM 964 O THR A 69 0.162 2.530 -7.948 1.00 0.00 O ATOM 965 CB THR A 69 0.992 5.329 -9.043 1.00 0.00 C ATOM 966 OG1 THR A 69 0.657 6.511 -9.779 1.00 0.00 O ATOM 967 CG2 THR A 69 2.502 5.228 -8.895 1.00 0.00 C ATOM 0 H THR A 69 -1.404 5.104 -9.722 1.00 0.00 H new ATOM 0 HA THR A 69 0.866 4.018 -10.752 1.00 0.00 H new ATOM 0 HB THR A 69 0.549 5.383 -8.049 1.00 0.00 H new ATOM 0 HG1 THR A 69 1.018 7.297 -9.318 1.00 0.00 H new ATOM 0 HG21 THR A 69 2.878 6.117 -8.388 1.00 0.00 H new ATOM 0 HG22 THR A 69 2.752 4.343 -8.309 1.00 0.00 H new ATOM 0 HG23 THR A 69 2.960 5.152 -9.881 1.00 0.00 H new ATOM 975 N CYS A 70 1.826 2.136 -9.411 1.00 0.00 N ATOM 976 CA CYS A 70 2.280 0.926 -8.736 1.00 0.00 C ATOM 977 C CYS A 70 2.537 1.192 -7.256 1.00 0.00 C ATOM 978 O CYS A 70 2.844 2.317 -6.861 1.00 0.00 O ATOM 979 CB CYS A 70 3.553 0.395 -9.399 1.00 0.00 C ATOM 980 SG CYS A 70 3.892 -1.362 -9.057 1.00 0.00 S ATOM 0 H CYS A 70 2.362 2.381 -10.243 1.00 0.00 H new ATOM 0 HA CYS A 70 1.494 0.176 -8.820 1.00 0.00 H new ATOM 0 HB2 CYS A 70 3.474 0.536 -10.477 1.00 0.00 H new ATOM 0 HB3 CYS A 70 4.401 0.990 -9.061 1.00 0.00 H new ATOM 0 HG CYS A 70 4.768 -1.808 -9.908 1.00 0.00 H new ATOM 985 N ARG A 71 2.410 0.149 -6.442 1.00 0.00 N ATOM 986 CA ARG A 71 2.627 0.269 -5.006 1.00 0.00 C ATOM 987 C ARG A 71 3.860 -0.520 -4.574 1.00 0.00 C ATOM 988 O ARG A 71 4.537 -0.155 -3.613 1.00 0.00 O ATOM 989 CB ARG A 71 1.399 -0.225 -4.239 1.00 0.00 C ATOM 990 CG ARG A 71 1.177 -1.724 -4.346 1.00 0.00 C ATOM 991 CD ARG A 71 0.403 -2.260 -3.151 1.00 0.00 C ATOM 992 NE ARG A 71 -1.028 -1.989 -3.260 1.00 0.00 N ATOM 993 CZ ARG A 71 -1.837 -1.878 -2.212 1.00 0.00 C ATOM 994 NH1 ARG A 71 -1.358 -2.014 -0.983 1.00 0.00 N ATOM 995 NH2 ARG A 71 -3.128 -1.631 -2.392 1.00 0.00 N ATOM 0 H ARG A 71 2.158 -0.789 -6.753 1.00 0.00 H new ATOM 0 HA ARG A 71 2.791 1.322 -4.777 1.00 0.00 H new ATOM 0 HB2 ARG A 71 1.505 0.044 -3.188 1.00 0.00 H new ATOM 0 HB3 ARG A 71 0.515 0.292 -4.613 1.00 0.00 H new ATOM 0 HG2 ARG A 71 0.632 -1.948 -5.263 1.00 0.00 H new ATOM 0 HG3 ARG A 71 2.139 -2.231 -4.415 1.00 0.00 H new ATOM 0 HD2 ARG A 71 0.563 -3.335 -3.068 1.00 0.00 H new ATOM 0 HD3 ARG A 71 0.789 -1.809 -2.237 1.00 0.00 H new ATOM 0 HE ARG A 71 -1.428 -1.879 -4.192 1.00 0.00 H new ATOM 0 HH11 ARG A 71 -0.366 -2.204 -0.840 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -1.981 -1.928 -0.180 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -3.500 -1.526 -3.336 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -3.748 -1.546 -1.587 1.00 0.00 H new ATOM 1009 N ARG A 72 4.145 -1.602 -5.292 1.00 0.00 N ATOM 1010 CA ARG A 72 5.295 -2.443 -4.982 1.00 0.00 C ATOM 1011 C ARG A 72 6.599 -1.683 -5.202 1.00 0.00 C ATOM 1012 O ARG A 72 7.496 -1.709 -4.358 1.00 0.00 O ATOM 1013 CB ARG A 72 5.277 -3.706 -5.845 1.00 0.00 C ATOM 1014 CG ARG A 72 4.267 -4.744 -5.383 1.00 0.00 C ATOM 1015 CD ARG A 72 4.748 -5.476 -4.140 1.00 0.00 C ATOM 1016 NE ARG A 72 4.152 -6.803 -4.021 1.00 0.00 N ATOM 1017 CZ ARG A 72 4.734 -7.817 -3.390 1.00 0.00 C ATOM 1018 NH1 ARG A 72 5.921 -7.655 -2.823 1.00 0.00 N ATOM 1019 NH2 ARG A 72 4.128 -8.995 -3.324 1.00 0.00 N ATOM 0 H ARG A 72 3.596 -1.916 -6.092 1.00 0.00 H new ATOM 0 HA ARG A 72 5.233 -2.728 -3.932 1.00 0.00 H new ATOM 0 HB2 ARG A 72 5.055 -3.429 -6.876 1.00 0.00 H new ATOM 0 HB3 ARG A 72 6.271 -4.152 -5.842 1.00 0.00 H new ATOM 0 HG2 ARG A 72 3.314 -4.258 -5.174 1.00 0.00 H new ATOM 0 HG3 ARG A 72 4.090 -5.462 -6.184 1.00 0.00 H new ATOM 0 HD2 ARG A 72 5.834 -5.568 -4.171 1.00 0.00 H new ATOM 0 HD3 ARG A 72 4.503 -4.888 -3.256 1.00 0.00 H new ATOM 0 HE ARG A 72 3.238 -6.961 -4.446 1.00 0.00 H new ATOM 0 HH11 ARG A 72 6.390 -6.750 -2.871 1.00 0.00 H new ATOM 0 HH12 ARG A 72 6.366 -8.435 -2.339 1.00 0.00 H new ATOM 0 HH21 ARG A 72 3.214 -9.123 -3.758 1.00 0.00 H new ATOM 0 HH22 ARG A 72 4.576 -9.773 -2.839 1.00 0.00 H new ATOM 1033 N CYS A 73 6.699 -1.006 -6.341 1.00 0.00 N ATOM 1034 CA CYS A 73 7.893 -0.239 -6.674 1.00 0.00 C ATOM 1035 C CYS A 73 7.682 1.246 -6.393 1.00 0.00 C ATOM 1036 O CYS A 73 8.568 1.923 -5.874 1.00 0.00 O ATOM 1037 CB CYS A 73 8.263 -0.443 -8.144 1.00 0.00 C ATOM 1038 SG CYS A 73 7.008 0.162 -9.318 1.00 0.00 S ATOM 0 H CYS A 73 5.966 -0.973 -7.050 1.00 0.00 H new ATOM 0 HA CYS A 73 8.710 -0.597 -6.048 1.00 0.00 H new ATOM 0 HB2 CYS A 73 9.207 0.065 -8.344 1.00 0.00 H new ATOM 0 HB3 CYS A 73 8.429 -1.506 -8.322 1.00 0.00 H new ATOM 0 HG CYS A 73 5.905 -0.507 -9.157 1.00 0.00 H new ATOM 1043 N GLY A 74 6.500 1.746 -6.740 1.00 0.00 N ATOM 1044 CA GLY A 74 6.192 3.147 -6.518 1.00 0.00 C ATOM 1045 C GLY A 74 6.394 3.989 -7.762 1.00 0.00 C ATOM 1046 O GLY A 74 6.835 5.135 -7.680 1.00 0.00 O ATOM 0 H GLY A 74 5.750 1.206 -7.171 1.00 0.00 H new ATOM 0 HA2 GLY A 74 5.159 3.240 -6.184 1.00 0.00 H new ATOM 0 HA3 GLY A 74 6.822 3.532 -5.716 1.00 0.00 H new ATOM 1050 N GLY A 75 6.072 3.419 -8.919 1.00 0.00 N ATOM 1051 CA GLY A 75 6.228 4.139 -10.170 1.00 0.00 C ATOM 1052 C GLY A 75 7.677 4.239 -10.603 1.00 0.00 C ATOM 1053 O GLY A 75 8.116 5.282 -11.089 1.00 0.00 O ATOM 0 H GLY A 75 5.706 2.472 -9.013 1.00 0.00 H new ATOM 0 HA2 GLY A 75 5.653 3.638 -10.949 1.00 0.00 H new ATOM 0 HA3 GLY A 75 5.814 5.142 -10.063 1.00 0.00 H new ATOM 1057 N ARG A 76 8.423 3.153 -10.426 1.00 0.00 N ATOM 1058 CA ARG A 76 9.832 3.125 -10.800 1.00 0.00 C ATOM 1059 C ARG A 76 10.096 2.042 -11.842 1.00 0.00 C ATOM 1060 O ARG A 76 10.871 2.241 -12.776 1.00 0.00 O ATOM 1061 CB ARG A 76 10.704 2.884 -9.566 1.00 0.00 C ATOM 1062 CG ARG A 76 12.167 2.637 -9.893 1.00 0.00 C ATOM 1063 CD ARG A 76 12.962 3.934 -9.905 1.00 0.00 C ATOM 1064 NE ARG A 76 12.758 4.689 -11.138 1.00 0.00 N ATOM 1065 CZ ARG A 76 12.893 6.008 -11.222 1.00 0.00 C ATOM 1066 NH1 ARG A 76 13.230 6.713 -10.151 1.00 0.00 N ATOM 1067 NH2 ARG A 76 12.690 6.625 -12.380 1.00 0.00 N ATOM 0 H ARG A 76 8.075 2.281 -10.026 1.00 0.00 H new ATOM 0 HA ARG A 76 10.087 4.092 -11.233 1.00 0.00 H new ATOM 0 HB2 ARG A 76 10.629 3.747 -8.904 1.00 0.00 H new ATOM 0 HB3 ARG A 76 10.313 2.027 -9.017 1.00 0.00 H new ATOM 0 HG2 ARG A 76 12.595 1.954 -9.159 1.00 0.00 H new ATOM 0 HG3 ARG A 76 12.247 2.151 -10.865 1.00 0.00 H new ATOM 0 HD2 ARG A 76 12.669 4.547 -9.052 1.00 0.00 H new ATOM 0 HD3 ARG A 76 14.022 3.710 -9.788 1.00 0.00 H new ATOM 0 HE ARG A 76 12.498 4.176 -11.980 1.00 0.00 H new ATOM 0 HH11 ARG A 76 13.386 6.243 -9.259 1.00 0.00 H new ATOM 0 HH12 ARG A 76 13.333 7.726 -10.219 1.00 0.00 H new ATOM 0 HH21 ARG A 76 12.430 6.086 -13.206 1.00 0.00 H new ATOM 0 HH22 ARG A 76 12.794 7.638 -12.443 1.00 0.00 H new ATOM 1081 N GLY A 77 9.446 0.894 -11.673 1.00 0.00 N ATOM 1082 CA GLY A 77 9.624 -0.203 -12.606 1.00 0.00 C ATOM 1083 C GLY A 77 10.448 -1.333 -12.021 1.00 0.00 C ATOM 1084 O GLY A 77 10.590 -2.390 -12.636 1.00 0.00 O ATOM 0 H GLY A 77 8.800 0.705 -10.907 1.00 0.00 H new ATOM 0 HA2 GLY A 77 8.647 -0.585 -12.903 1.00 0.00 H new ATOM 0 HA3 GLY A 77 10.110 0.167 -13.509 1.00 0.00 H new ATOM 1088 N SER A 78 10.995 -1.109 -10.830 1.00 0.00 N ATOM 1089 CA SER A 78 11.814 -2.115 -10.164 1.00 0.00 C ATOM 1090 C SER A 78 11.906 -1.837 -8.667 1.00 0.00 C ATOM 1091 O SER A 78 11.752 -0.698 -8.226 1.00 0.00 O ATOM 1092 CB SER A 78 13.217 -2.147 -10.775 1.00 0.00 C ATOM 1093 OG SER A 78 13.156 -2.248 -12.187 1.00 0.00 O ATOM 0 H SER A 78 10.886 -0.240 -10.307 1.00 0.00 H new ATOM 0 HA SER A 78 11.340 -3.086 -10.307 1.00 0.00 H new ATOM 0 HB2 SER A 78 13.760 -1.244 -10.495 1.00 0.00 H new ATOM 0 HB3 SER A 78 13.774 -2.992 -10.371 1.00 0.00 H new ATOM 0 HG SER A 78 12.316 -2.681 -12.448 1.00 0.00 H new ATOM 1099 N ILE A 79 12.157 -2.886 -7.891 1.00 0.00 N ATOM 1100 CA ILE A 79 12.270 -2.756 -6.444 1.00 0.00 C ATOM 1101 C ILE A 79 13.721 -2.551 -6.022 1.00 0.00 C ATOM 1102 O ILE A 79 14.498 -3.504 -5.952 1.00 0.00 O ATOM 1103 CB ILE A 79 11.707 -3.994 -5.721 1.00 0.00 C ATOM 1104 CG1 ILE A 79 10.243 -4.216 -6.109 1.00 0.00 C ATOM 1105 CG2 ILE A 79 11.843 -3.835 -4.214 1.00 0.00 C ATOM 1106 CD1 ILE A 79 10.065 -5.151 -7.285 1.00 0.00 C ATOM 0 H ILE A 79 12.286 -3.836 -8.241 1.00 0.00 H new ATOM 0 HA ILE A 79 11.684 -1.882 -6.160 1.00 0.00 H new ATOM 0 HB ILE A 79 12.281 -4.868 -6.028 1.00 0.00 H new ATOM 0 HG12 ILE A 79 9.705 -4.618 -5.251 1.00 0.00 H new ATOM 0 HG13 ILE A 79 9.789 -3.254 -6.348 1.00 0.00 H new ATOM 0 HG21 ILE A 79 11.441 -4.718 -3.717 1.00 0.00 H new ATOM 0 HG22 ILE A 79 12.895 -3.720 -3.954 1.00 0.00 H new ATOM 0 HG23 ILE A 79 11.291 -2.953 -3.890 1.00 0.00 H new ATOM 0 HD11 ILE A 79 9.003 -5.262 -7.504 1.00 0.00 H new ATOM 0 HD12 ILE A 79 10.574 -4.740 -8.157 1.00 0.00 H new ATOM 0 HD13 ILE A 79 10.489 -6.125 -7.043 1.00 0.00 H new ATOM 1118 N ILE A 80 14.079 -1.303 -5.740 1.00 0.00 N ATOM 1119 CA ILE A 80 15.436 -0.974 -5.321 1.00 0.00 C ATOM 1120 C ILE A 80 15.639 -1.262 -3.838 1.00 0.00 C ATOM 1121 O ILE A 80 15.367 -0.413 -2.988 1.00 0.00 O ATOM 1122 CB ILE A 80 15.767 0.504 -5.596 1.00 0.00 C ATOM 1123 CG1 ILE A 80 15.982 0.732 -7.094 1.00 0.00 C ATOM 1124 CG2 ILE A 80 16.998 0.927 -4.809 1.00 0.00 C ATOM 1125 CD1 ILE A 80 15.634 2.132 -7.549 1.00 0.00 C ATOM 0 H ILE A 80 13.448 -0.503 -5.794 1.00 0.00 H new ATOM 0 HA ILE A 80 16.108 -1.603 -5.905 1.00 0.00 H new ATOM 0 HB ILE A 80 14.925 1.115 -5.272 1.00 0.00 H new ATOM 0 HG12 ILE A 80 17.025 0.528 -7.338 1.00 0.00 H new ATOM 0 HG13 ILE A 80 15.378 0.017 -7.652 1.00 0.00 H new ATOM 0 HG21 ILE A 80 17.219 1.974 -5.014 1.00 0.00 H new ATOM 0 HG22 ILE A 80 16.810 0.798 -3.743 1.00 0.00 H new ATOM 0 HG23 ILE A 80 17.848 0.312 -5.105 1.00 0.00 H new ATOM 0 HD11 ILE A 80 15.811 2.221 -8.621 1.00 0.00 H new ATOM 0 HD12 ILE A 80 14.584 2.333 -7.337 1.00 0.00 H new ATOM 0 HD13 ILE A 80 16.256 2.852 -7.018 1.00 0.00 H new ATOM 1137 N ILE A 81 16.120 -2.462 -3.534 1.00 0.00 N ATOM 1138 CA ILE A 81 16.362 -2.860 -2.153 1.00 0.00 C ATOM 1139 C ILE A 81 16.995 -1.724 -1.356 1.00 0.00 C ATOM 1140 O ILE A 81 16.725 -1.561 -0.166 1.00 0.00 O ATOM 1141 CB ILE A 81 17.277 -4.097 -2.075 1.00 0.00 C ATOM 1142 CG1 ILE A 81 16.533 -5.340 -2.570 1.00 0.00 C ATOM 1143 CG2 ILE A 81 17.772 -4.302 -0.652 1.00 0.00 C ATOM 1144 CD1 ILE A 81 16.694 -5.590 -4.053 1.00 0.00 C ATOM 0 H ILE A 81 16.350 -3.176 -4.225 1.00 0.00 H new ATOM 0 HA ILE A 81 15.392 -3.107 -1.722 1.00 0.00 H new ATOM 0 HB ILE A 81 18.141 -3.932 -2.719 1.00 0.00 H new ATOM 0 HG12 ILE A 81 16.892 -6.211 -2.022 1.00 0.00 H new ATOM 0 HG13 ILE A 81 15.473 -5.234 -2.341 1.00 0.00 H new ATOM 0 HG21 ILE A 81 18.417 -5.180 -0.614 1.00 0.00 H new ATOM 0 HG22 ILE A 81 18.334 -3.425 -0.332 1.00 0.00 H new ATOM 0 HG23 ILE A 81 16.920 -4.449 0.012 1.00 0.00 H new ATOM 0 HD11 ILE A 81 16.140 -6.486 -4.333 1.00 0.00 H new ATOM 0 HD12 ILE A 81 16.308 -4.736 -4.610 1.00 0.00 H new ATOM 0 HD13 ILE A 81 17.750 -5.728 -4.286 1.00 0.00 H new ATOM 1156 N SER A 82 17.836 -0.940 -2.021 1.00 0.00 N ATOM 1157 CA SER A 82 18.509 0.181 -1.375 1.00 0.00 C ATOM 1158 C SER A 82 18.446 1.430 -2.248 1.00 0.00 C ATOM 1159 O SER A 82 19.217 1.599 -3.193 1.00 0.00 O ATOM 1160 CB SER A 82 19.968 -0.174 -1.079 1.00 0.00 C ATOM 1161 OG SER A 82 20.071 -0.982 0.081 1.00 0.00 O ATOM 0 H SER A 82 18.068 -1.060 -3.007 1.00 0.00 H new ATOM 0 HA SER A 82 17.995 0.388 -0.437 1.00 0.00 H new ATOM 0 HB2 SER A 82 20.398 -0.700 -1.932 1.00 0.00 H new ATOM 0 HB3 SER A 82 20.547 0.739 -0.943 1.00 0.00 H new ATOM 0 HG SER A 82 21.013 -1.197 0.248 1.00 0.00 H new ATOM 1167 N PRO A 83 17.503 2.329 -1.927 1.00 0.00 N ATOM 1168 CA PRO A 83 17.315 3.579 -2.669 1.00 0.00 C ATOM 1169 C PRO A 83 18.462 4.560 -2.453 1.00 0.00 C ATOM 1170 O PRO A 83 19.063 4.600 -1.379 1.00 0.00 O ATOM 1171 CB PRO A 83 16.014 4.142 -2.092 1.00 0.00 C ATOM 1172 CG PRO A 83 15.922 3.558 -0.724 1.00 0.00 C ATOM 1173 CD PRO A 83 16.548 2.193 -0.814 1.00 0.00 C ATOM 0 HA PRO A 83 17.283 3.413 -3.746 1.00 0.00 H new ATOM 0 HB2 PRO A 83 16.035 5.231 -2.057 1.00 0.00 H new ATOM 0 HB3 PRO A 83 15.156 3.859 -2.702 1.00 0.00 H new ATOM 0 HG2 PRO A 83 16.445 4.180 0.002 1.00 0.00 H new ATOM 0 HG3 PRO A 83 14.884 3.491 -0.397 1.00 0.00 H new ATOM 0 HD2 PRO A 83 17.049 1.919 0.114 1.00 0.00 H new ATOM 0 HD3 PRO A 83 15.804 1.422 -1.015 1.00 0.00 H new ATOM 1181 N CYS A 84 18.760 5.350 -3.479 1.00 0.00 N ATOM 1182 CA CYS A 84 19.835 6.331 -3.401 1.00 0.00 C ATOM 1183 C CYS A 84 19.770 7.107 -2.089 1.00 0.00 C ATOM 1184 O CYS A 84 18.697 7.280 -1.510 1.00 0.00 O ATOM 1185 CB CYS A 84 19.757 7.299 -4.583 1.00 0.00 C ATOM 1186 SG CYS A 84 21.277 8.265 -4.856 1.00 0.00 S ATOM 0 H CYS A 84 18.272 5.330 -4.374 1.00 0.00 H new ATOM 0 HA CYS A 84 20.784 5.796 -3.440 1.00 0.00 H new ATOM 0 HB2 CYS A 84 19.531 6.734 -5.487 1.00 0.00 H new ATOM 0 HB3 CYS A 84 18.927 7.986 -4.421 1.00 0.00 H new ATOM 0 HG CYS A 84 21.357 8.604 -6.108 1.00 0.00 H new ATOM 1191 N VAL A 85 20.925 7.573 -1.625 1.00 0.00 N ATOM 1192 CA VAL A 85 21.000 8.332 -0.383 1.00 0.00 C ATOM 1193 C VAL A 85 21.298 9.802 -0.654 1.00 0.00 C ATOM 1194 O VAL A 85 21.494 10.589 0.273 1.00 0.00 O ATOM 1195 CB VAL A 85 22.081 7.765 0.557 1.00 0.00 C ATOM 1196 CG1 VAL A 85 21.786 6.312 0.894 1.00 0.00 C ATOM 1197 CG2 VAL A 85 23.459 7.907 -0.070 1.00 0.00 C ATOM 0 H VAL A 85 21.822 7.438 -2.091 1.00 0.00 H new ATOM 0 HA VAL A 85 20.027 8.245 0.100 1.00 0.00 H new ATOM 0 HB VAL A 85 22.069 8.337 1.485 1.00 0.00 H new ATOM 0 HG11 VAL A 85 22.560 5.928 1.559 1.00 0.00 H new ATOM 0 HG12 VAL A 85 20.817 6.243 1.388 1.00 0.00 H new ATOM 0 HG13 VAL A 85 21.770 5.722 -0.022 1.00 0.00 H new ATOM 0 HG21 VAL A 85 24.211 7.502 0.607 1.00 0.00 H new ATOM 0 HG22 VAL A 85 23.488 7.361 -1.013 1.00 0.00 H new ATOM 0 HG23 VAL A 85 23.668 8.961 -0.255 1.00 0.00 H new ATOM 1207 N VAL A 86 21.331 10.168 -1.931 1.00 0.00 N ATOM 1208 CA VAL A 86 21.604 11.545 -2.325 1.00 0.00 C ATOM 1209 C VAL A 86 20.335 12.241 -2.804 1.00 0.00 C ATOM 1210 O VAL A 86 20.060 13.382 -2.430 1.00 0.00 O ATOM 1211 CB VAL A 86 22.664 11.610 -3.441 1.00 0.00 C ATOM 1212 CG1 VAL A 86 22.371 12.762 -4.390 1.00 0.00 C ATOM 1213 CG2 VAL A 86 24.057 11.741 -2.845 1.00 0.00 C ATOM 0 H VAL A 86 21.172 9.530 -2.711 1.00 0.00 H new ATOM 0 HA VAL A 86 21.985 12.057 -1.442 1.00 0.00 H new ATOM 0 HB VAL A 86 22.623 10.682 -4.011 1.00 0.00 H new ATOM 0 HG11 VAL A 86 23.130 12.792 -5.171 1.00 0.00 H new ATOM 0 HG12 VAL A 86 21.390 12.620 -4.843 1.00 0.00 H new ATOM 0 HG13 VAL A 86 22.383 13.701 -3.837 1.00 0.00 H new ATOM 0 HG21 VAL A 86 24.793 11.786 -3.647 1.00 0.00 H new ATOM 0 HG22 VAL A 86 24.114 12.652 -2.249 1.00 0.00 H new ATOM 0 HG23 VAL A 86 24.264 10.879 -2.210 1.00 0.00 H new ATOM 1223 N CYS A 87 19.563 11.548 -3.634 1.00 0.00 N ATOM 1224 CA CYS A 87 18.322 12.098 -4.165 1.00 0.00 C ATOM 1225 C CYS A 87 17.112 11.369 -3.586 1.00 0.00 C ATOM 1226 O CYS A 87 15.984 11.855 -3.669 1.00 0.00 O ATOM 1227 CB CYS A 87 18.308 12.000 -5.692 1.00 0.00 C ATOM 1228 SG CYS A 87 18.394 10.295 -6.328 1.00 0.00 S ATOM 0 H CYS A 87 19.776 10.603 -3.954 1.00 0.00 H new ATOM 0 HA CYS A 87 18.265 13.147 -3.875 1.00 0.00 H new ATOM 0 HB2 CYS A 87 17.400 12.471 -6.067 1.00 0.00 H new ATOM 0 HB3 CYS A 87 19.149 12.568 -6.090 1.00 0.00 H new ATOM 0 HG CYS A 87 19.359 10.203 -7.194 1.00 0.00 H new ATOM 1233 N ARG A 88 17.356 10.201 -3.001 1.00 0.00 N ATOM 1234 CA ARG A 88 16.288 9.405 -2.409 1.00 0.00 C ATOM 1235 C ARG A 88 15.343 8.879 -3.485 1.00 0.00 C ATOM 1236 O ARG A 88 14.125 9.009 -3.373 1.00 0.00 O ATOM 1237 CB ARG A 88 15.506 10.238 -1.391 1.00 0.00 C ATOM 1238 CG ARG A 88 16.389 10.949 -0.380 1.00 0.00 C ATOM 1239 CD ARG A 88 17.017 9.969 0.599 1.00 0.00 C ATOM 1240 NE ARG A 88 16.069 9.531 1.620 1.00 0.00 N ATOM 1241 CZ ARG A 88 15.361 8.410 1.533 1.00 0.00 C ATOM 1242 NH1 ARG A 88 15.494 7.618 0.479 1.00 0.00 N ATOM 1243 NH2 ARG A 88 14.518 8.080 2.503 1.00 0.00 N ATOM 0 H ARG A 88 18.284 9.785 -2.924 1.00 0.00 H new ATOM 0 HA ARG A 88 16.742 8.555 -1.900 1.00 0.00 H new ATOM 0 HB2 ARG A 88 14.908 10.978 -1.923 1.00 0.00 H new ATOM 0 HB3 ARG A 88 14.811 9.588 -0.860 1.00 0.00 H new ATOM 0 HG2 ARG A 88 17.174 11.496 -0.902 1.00 0.00 H new ATOM 0 HG3 ARG A 88 15.798 11.684 0.167 1.00 0.00 H new ATOM 0 HD2 ARG A 88 17.390 9.101 0.054 1.00 0.00 H new ATOM 0 HD3 ARG A 88 17.876 10.437 1.079 1.00 0.00 H new ATOM 0 HE ARG A 88 15.944 10.118 2.445 1.00 0.00 H new ATOM 0 HH11 ARG A 88 16.141 7.868 -0.268 1.00 0.00 H new ATOM 0 HH12 ARG A 88 14.949 6.758 0.415 1.00 0.00 H new ATOM 0 HH21 ARG A 88 14.413 8.687 3.316 1.00 0.00 H new ATOM 0 HH22 ARG A 88 13.975 7.219 2.436 1.00 0.00 H new ATOM 1257 N GLY A 89 15.914 8.284 -4.528 1.00 0.00 N ATOM 1258 CA GLY A 89 15.108 7.748 -5.610 1.00 0.00 C ATOM 1259 C GLY A 89 14.313 8.820 -6.327 1.00 0.00 C ATOM 1260 O GLY A 89 13.143 8.622 -6.652 1.00 0.00 O ATOM 0 H GLY A 89 16.920 8.164 -4.643 1.00 0.00 H new ATOM 0 HA2 GLY A 89 15.756 7.241 -6.325 1.00 0.00 H new ATOM 0 HA3 GLY A 89 14.424 6.998 -5.212 1.00 0.00 H new ATOM 1264 N ALA A 90 14.949 9.961 -6.574 1.00 0.00 N ATOM 1265 CA ALA A 90 14.294 11.069 -7.258 1.00 0.00 C ATOM 1266 C ALA A 90 14.820 11.224 -8.681 1.00 0.00 C ATOM 1267 O ALA A 90 14.066 11.540 -9.600 1.00 0.00 O ATOM 1268 CB ALA A 90 14.489 12.360 -6.477 1.00 0.00 C ATOM 0 H ALA A 90 15.918 10.142 -6.310 1.00 0.00 H new ATOM 0 HA ALA A 90 13.228 10.849 -7.315 1.00 0.00 H new ATOM 0 HB1 ALA A 90 13.995 13.179 -6.999 1.00 0.00 H new ATOM 0 HB2 ALA A 90 14.058 12.252 -5.482 1.00 0.00 H new ATOM 0 HB3 ALA A 90 15.554 12.575 -6.390 1.00 0.00 H new ATOM 1274 N GLY A 91 16.119 11.000 -8.855 1.00 0.00 N ATOM 1275 CA GLY A 91 16.723 11.120 -10.169 1.00 0.00 C ATOM 1276 C GLY A 91 17.470 12.428 -10.345 1.00 0.00 C ATOM 1277 O GLY A 91 18.299 12.558 -11.245 1.00 0.00 O ATOM 0 H GLY A 91 16.764 10.738 -8.109 1.00 0.00 H new ATOM 0 HA2 GLY A 91 17.410 10.288 -10.327 1.00 0.00 H new ATOM 0 HA3 GLY A 91 15.947 11.042 -10.931 1.00 0.00 H new ATOM 1281 N GLN A 92 17.174 13.397 -9.486 1.00 0.00 N ATOM 1282 CA GLN A 92 17.823 14.701 -9.553 1.00 0.00 C ATOM 1283 C GLN A 92 18.393 15.097 -8.195 1.00 0.00 C ATOM 1284 O GLN A 92 17.976 14.577 -7.161 1.00 0.00 O ATOM 1285 CB GLN A 92 16.831 15.763 -10.032 1.00 0.00 C ATOM 1286 CG GLN A 92 16.633 15.776 -11.539 1.00 0.00 C ATOM 1287 CD GLN A 92 15.244 16.230 -11.941 1.00 0.00 C ATOM 1288 OE1 GLN A 92 14.899 17.405 -11.805 1.00 0.00 O ATOM 1289 NE2 GLN A 92 14.438 15.301 -12.441 1.00 0.00 N ATOM 0 H GLN A 92 16.489 13.304 -8.736 1.00 0.00 H new ATOM 0 HA GLN A 92 18.645 14.633 -10.265 1.00 0.00 H new ATOM 0 HB2 GLN A 92 15.869 15.593 -9.549 1.00 0.00 H new ATOM 0 HB3 GLN A 92 17.180 16.745 -9.711 1.00 0.00 H new ATOM 0 HG2 GLN A 92 17.372 16.436 -11.993 1.00 0.00 H new ATOM 0 HG3 GLN A 92 16.813 14.776 -11.934 1.00 0.00 H new ATOM 0 HE21 GLN A 92 14.765 14.340 -12.536 1.00 0.00 H new ATOM 0 HE22 GLN A 92 13.492 15.549 -12.730 1.00 0.00 H new ATOM 1298 N ALA A 93 19.350 16.019 -8.207 1.00 0.00 N ATOM 1299 CA ALA A 93 19.977 16.485 -6.976 1.00 0.00 C ATOM 1300 C ALA A 93 20.836 17.719 -7.230 1.00 0.00 C ATOM 1301 O ALA A 93 21.098 18.080 -8.378 1.00 0.00 O ATOM 1302 CB ALA A 93 20.814 15.375 -6.357 1.00 0.00 C ATOM 0 H ALA A 93 19.708 16.458 -9.055 1.00 0.00 H new ATOM 0 HA ALA A 93 19.187 16.762 -6.278 1.00 0.00 H new ATOM 0 HB1 ALA A 93 21.276 15.737 -5.439 1.00 0.00 H new ATOM 0 HB2 ALA A 93 20.175 14.521 -6.130 1.00 0.00 H new ATOM 0 HB3 ALA A 93 21.591 15.071 -7.059 1.00 0.00 H new ATOM 1308 N LYS A 94 21.272 18.362 -6.153 1.00 0.00 N ATOM 1309 CA LYS A 94 22.103 19.556 -6.258 1.00 0.00 C ATOM 1310 C LYS A 94 23.532 19.192 -6.646 1.00 0.00 C ATOM 1311 O LYS A 94 24.300 18.694 -5.823 1.00 0.00 O ATOM 1312 CB LYS A 94 22.102 20.322 -4.933 1.00 0.00 C ATOM 1313 CG LYS A 94 23.012 21.537 -4.933 1.00 0.00 C ATOM 1314 CD LYS A 94 23.061 22.197 -3.564 1.00 0.00 C ATOM 1315 CE LYS A 94 21.843 23.077 -3.327 1.00 0.00 C ATOM 1316 NZ LYS A 94 21.818 24.249 -4.245 1.00 0.00 N ATOM 0 H LYS A 94 21.064 18.076 -5.196 1.00 0.00 H new ATOM 0 HA LYS A 94 21.684 20.192 -7.038 1.00 0.00 H new ATOM 0 HB2 LYS A 94 21.084 20.641 -4.708 1.00 0.00 H new ATOM 0 HB3 LYS A 94 22.409 19.648 -4.133 1.00 0.00 H new ATOM 0 HG2 LYS A 94 24.017 21.240 -5.231 1.00 0.00 H new ATOM 0 HG3 LYS A 94 22.660 22.256 -5.672 1.00 0.00 H new ATOM 0 HD2 LYS A 94 23.114 21.431 -2.791 1.00 0.00 H new ATOM 0 HD3 LYS A 94 23.967 22.797 -3.480 1.00 0.00 H new ATOM 0 HE2 LYS A 94 20.937 22.488 -3.466 1.00 0.00 H new ATOM 0 HE3 LYS A 94 21.842 23.425 -2.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 94 21.224 24.998 -3.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 94 22.785 24.608 -4.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 94 21.427 23.961 -5.165 1.00 0.00 H new