USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 466 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 31 CYS SG : rot 150:sc= -3.6! USER MOD Set 1.2: A 34 CYS SG : rot -60:sc= 1.84 USER MOD Set 1.3: A 84 CYS SG : rot 50:sc= -4.12! USER MOD Set 1.4: A 87 CYS SG : rot -129:sc= 1.8 USER MOD Set 2.1: A 48 CYS SG : rot -128:sc= -0.586 USER MOD Set 2.2: A 51 CYS SG : rot -124:sc= 0.584 USER MOD Set 2.3: A 70 CYS SG : rot 158:sc= 0.206 USER MOD Set 2.4: A 73 CYS SG : rot -64:sc= 1.4 USER MOD Set 3.1: A 39 ASN : amide:sc=-0.00772 K(o=0.9,f=-0.15) USER MOD Set 3.2: A 43 THR OG1 : rot -65:sc= 0.906 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 161:sc=-0.00681 (180deg=-0.442) USER MOD Single : A 46 GLN : amide:sc=-0.00564 X(o=-0.0056,f=0) USER MOD Single : A 47 HIS : no HD1:sc= -0.0485 X(o=-0.049,f=-0.0092) USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=-0.04) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 MET CE :methyl -131:sc= -2.03 (180deg=-3.01!) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -0.329 X(o=-0.33,f=0) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl -108:sc= -0.787 (180deg=-1.62) 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 180:sc= 0 USER MOD Single : A 82 SER OG : rot 180:sc= 0 USER MOD Single : A 92 GLN : amide:sc= 0 X(o=0,f=0.45) USER MOD Single : A 94 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0526) USER MOD ----------------------------------------------------------------- ATOM 381 N MET A 28 17.736 21.759 -10.272 1.00 0.00 N ATOM 382 CA MET A 28 17.889 20.365 -9.872 1.00 0.00 C ATOM 383 C MET A 28 18.337 19.507 -11.051 1.00 0.00 C ATOM 384 O MET A 28 17.545 19.196 -11.941 1.00 0.00 O ATOM 385 CB MET A 28 16.574 19.827 -9.306 1.00 0.00 C ATOM 386 CG MET A 28 15.988 20.693 -8.203 1.00 0.00 C ATOM 387 SD MET A 28 15.132 19.729 -6.942 1.00 0.00 S ATOM 388 CE MET A 28 16.514 19.165 -5.952 1.00 0.00 C ATOM 0 HA MET A 28 18.656 20.317 -9.099 1.00 0.00 H new ATOM 0 HB2 MET A 28 15.848 19.742 -10.114 1.00 0.00 H new ATOM 0 HB3 MET A 28 16.739 18.822 -8.918 1.00 0.00 H new ATOM 0 HG2 MET A 28 16.787 21.268 -7.735 1.00 0.00 H new ATOM 0 HG3 MET A 28 15.293 21.410 -8.640 1.00 0.00 H new ATOM 0 HE1 MET A 28 16.146 18.553 -5.128 1.00 0.00 H new ATOM 0 HE2 MET A 28 17.187 18.572 -6.571 1.00 0.00 H new ATOM 0 HE3 MET A 28 17.051 20.026 -5.553 1.00 0.00 H new ATOM 398 N ASP A 29 19.610 19.128 -11.052 1.00 0.00 N ATOM 399 CA ASP A 29 20.163 18.305 -12.122 1.00 0.00 C ATOM 400 C ASP A 29 20.092 16.825 -11.760 1.00 0.00 C ATOM 401 O ASP A 29 19.679 16.462 -10.658 1.00 0.00 O ATOM 402 CB ASP A 29 21.612 18.705 -12.405 1.00 0.00 C ATOM 403 CG ASP A 29 22.097 18.206 -13.752 1.00 0.00 C ATOM 404 OD1 ASP A 29 21.650 18.750 -14.783 1.00 0.00 O ATOM 405 OD2 ASP A 29 22.925 17.271 -13.774 1.00 0.00 O ATOM 0 H ASP A 29 20.279 19.377 -10.324 1.00 0.00 H new ATOM 0 HA ASP A 29 19.567 18.470 -13.020 1.00 0.00 H new ATOM 0 HB2 ASP A 29 21.700 19.791 -12.370 1.00 0.00 H new ATOM 0 HB3 ASP A 29 22.256 18.308 -11.620 1.00 0.00 H new ATOM 410 N THR A 30 20.497 15.972 -12.697 1.00 0.00 N ATOM 411 CA THR A 30 20.477 14.532 -12.478 1.00 0.00 C ATOM 412 C THR A 30 21.447 14.130 -11.372 1.00 0.00 C ATOM 413 O THR A 30 22.609 14.537 -11.373 1.00 0.00 O ATOM 414 CB THR A 30 20.837 13.763 -13.764 1.00 0.00 C ATOM 415 OG1 THR A 30 20.023 14.220 -14.851 1.00 0.00 O ATOM 416 CG2 THR A 30 20.643 12.267 -13.573 1.00 0.00 C ATOM 0 H THR A 30 20.843 16.255 -13.614 1.00 0.00 H new ATOM 0 HA THR A 30 19.461 14.272 -12.180 1.00 0.00 H new ATOM 0 HB THR A 30 21.886 13.950 -13.992 1.00 0.00 H new ATOM 0 HG1 THR A 30 20.258 13.728 -15.665 1.00 0.00 H new ATOM 0 HG21 THR A 30 20.903 11.746 -14.494 1.00 0.00 H new ATOM 0 HG22 THR A 30 21.285 11.917 -12.764 1.00 0.00 H new ATOM 0 HG23 THR A 30 19.602 12.064 -13.323 1.00 0.00 H new ATOM 424 N CYS A 31 20.963 13.328 -10.430 1.00 0.00 N ATOM 425 CA CYS A 31 21.786 12.871 -9.317 1.00 0.00 C ATOM 426 C CYS A 31 23.185 12.492 -9.796 1.00 0.00 C ATOM 427 O CYS A 31 23.408 12.285 -10.988 1.00 0.00 O ATOM 428 CB CYS A 31 21.129 11.673 -8.628 1.00 0.00 C ATOM 429 SG CYS A 31 22.103 10.980 -7.253 1.00 0.00 S ATOM 0 H CYS A 31 20.004 12.981 -10.415 1.00 0.00 H new ATOM 0 HA CYS A 31 21.874 13.689 -8.602 1.00 0.00 H new ATOM 0 HB2 CYS A 31 20.152 11.975 -8.251 1.00 0.00 H new ATOM 0 HB3 CYS A 31 20.957 10.891 -9.368 1.00 0.00 H new ATOM 0 HG CYS A 31 21.301 10.466 -6.369 1.00 0.00 H new ATOM 434 N GLU A 32 24.121 12.402 -8.856 1.00 0.00 N ATOM 435 CA GLU A 32 25.498 12.048 -9.183 1.00 0.00 C ATOM 436 C GLU A 32 25.860 10.683 -8.606 1.00 0.00 C ATOM 437 O GLU A 32 26.573 9.901 -9.235 1.00 0.00 O ATOM 438 CB GLU A 32 26.461 13.111 -8.650 1.00 0.00 C ATOM 439 CG GLU A 32 26.159 14.513 -9.153 1.00 0.00 C ATOM 440 CD GLU A 32 26.877 15.586 -8.357 1.00 0.00 C ATOM 441 OE1 GLU A 32 26.540 15.766 -7.168 1.00 0.00 O ATOM 442 OE2 GLU A 32 27.775 16.244 -8.922 1.00 0.00 O ATOM 0 H GLU A 32 23.952 12.569 -7.864 1.00 0.00 H new ATOM 0 HA GLU A 32 25.586 11.999 -10.268 1.00 0.00 H new ATOM 0 HB2 GLU A 32 26.424 13.109 -7.561 1.00 0.00 H new ATOM 0 HB3 GLU A 32 27.478 12.843 -8.935 1.00 0.00 H new ATOM 0 HG2 GLU A 32 26.448 14.589 -10.201 1.00 0.00 H new ATOM 0 HG3 GLU A 32 25.084 14.688 -9.105 1.00 0.00 H new ATOM 449 N ARG A 33 25.365 10.404 -7.405 1.00 0.00 N ATOM 450 CA ARG A 33 25.637 9.135 -6.741 1.00 0.00 C ATOM 451 C ARG A 33 25.032 7.972 -7.523 1.00 0.00 C ATOM 452 O ARG A 33 25.730 7.025 -7.887 1.00 0.00 O ATOM 453 CB ARG A 33 25.080 9.150 -5.317 1.00 0.00 C ATOM 454 CG ARG A 33 25.674 8.077 -4.419 1.00 0.00 C ATOM 455 CD ARG A 33 24.868 7.910 -3.141 1.00 0.00 C ATOM 456 NE ARG A 33 24.998 6.566 -2.583 1.00 0.00 N ATOM 457 CZ ARG A 33 26.004 6.189 -1.802 1.00 0.00 C ATOM 458 NH1 ARG A 33 26.962 7.050 -1.487 1.00 0.00 N ATOM 459 NH2 ARG A 33 26.052 4.949 -1.333 1.00 0.00 N ATOM 0 H ARG A 33 24.773 11.040 -6.871 1.00 0.00 H new ATOM 0 HA ARG A 33 26.718 9.000 -6.699 1.00 0.00 H new ATOM 0 HB2 ARG A 33 25.267 10.128 -4.873 1.00 0.00 H new ATOM 0 HB3 ARG A 33 23.999 9.020 -5.358 1.00 0.00 H new ATOM 0 HG2 ARG A 33 25.707 7.129 -4.956 1.00 0.00 H new ATOM 0 HG3 ARG A 33 26.703 8.338 -4.170 1.00 0.00 H new ATOM 0 HD2 ARG A 33 25.200 8.642 -2.405 1.00 0.00 H new ATOM 0 HD3 ARG A 33 23.818 8.118 -3.345 1.00 0.00 H new ATOM 0 HE ARG A 33 24.277 5.880 -2.805 1.00 0.00 H new ATOM 0 HH11 ARG A 33 26.928 8.005 -1.845 1.00 0.00 H new ATOM 0 HH12 ARG A 33 27.733 6.758 -0.887 1.00 0.00 H new ATOM 0 HH21 ARG A 33 25.316 4.284 -1.572 1.00 0.00 H new ATOM 0 HH22 ARG A 33 26.825 4.660 -0.733 1.00 0.00 H new ATOM 473 N CYS A 34 23.731 8.051 -7.778 1.00 0.00 N ATOM 474 CA CYS A 34 23.031 7.006 -8.516 1.00 0.00 C ATOM 475 C CYS A 34 23.057 7.288 -10.015 1.00 0.00 C ATOM 476 O CYS A 34 22.734 6.420 -10.826 1.00 0.00 O ATOM 477 CB CYS A 34 21.584 6.893 -8.032 1.00 0.00 C ATOM 478 SG CYS A 34 20.574 8.373 -8.356 1.00 0.00 S ATOM 0 H CYS A 34 23.139 8.828 -7.484 1.00 0.00 H new ATOM 0 HA CYS A 34 23.543 6.061 -8.333 1.00 0.00 H new ATOM 0 HB2 CYS A 34 21.117 6.035 -8.515 1.00 0.00 H new ATOM 0 HB3 CYS A 34 21.585 6.695 -6.960 1.00 0.00 H new ATOM 0 HG CYS A 34 21.095 9.396 -7.746 1.00 0.00 H new ATOM 483 N ASN A 35 23.444 8.507 -10.376 1.00 0.00 N ATOM 484 CA ASN A 35 23.512 8.904 -11.777 1.00 0.00 C ATOM 485 C ASN A 35 22.128 8.875 -12.419 1.00 0.00 C ATOM 486 O ASN A 35 21.969 8.437 -13.557 1.00 0.00 O ATOM 487 CB ASN A 35 24.461 7.982 -12.544 1.00 0.00 C ATOM 488 CG ASN A 35 25.914 8.210 -12.173 1.00 0.00 C ATOM 489 OD1 ASN A 35 26.509 9.223 -12.541 1.00 0.00 O ATOM 490 ND2 ASN A 35 26.492 7.265 -11.441 1.00 0.00 N ATOM 0 H ASN A 35 23.715 9.237 -9.717 1.00 0.00 H new ATOM 0 HA ASN A 35 23.892 9.925 -11.821 1.00 0.00 H new ATOM 0 HB2 ASN A 35 24.196 6.944 -12.343 1.00 0.00 H new ATOM 0 HB3 ASN A 35 24.333 8.142 -13.614 1.00 0.00 H new ATOM 0 HD21 ASN A 35 27.468 7.362 -11.161 1.00 0.00 H new ATOM 0 HD22 ASN A 35 25.960 6.442 -11.159 1.00 0.00 H new ATOM 497 N GLY A 36 21.128 9.345 -11.679 1.00 0.00 N ATOM 498 CA GLY A 36 19.771 9.364 -12.191 1.00 0.00 C ATOM 499 C GLY A 36 19.162 7.979 -12.272 1.00 0.00 C ATOM 500 O GLY A 36 18.342 7.702 -13.148 1.00 0.00 O ATOM 0 H GLY A 36 21.234 9.713 -10.734 1.00 0.00 H new ATOM 0 HA2 GLY A 36 19.153 9.992 -11.550 1.00 0.00 H new ATOM 0 HA3 GLY A 36 19.766 9.818 -13.182 1.00 0.00 H new ATOM 504 N LYS A 37 19.564 7.103 -11.357 1.00 0.00 N ATOM 505 CA LYS A 37 19.053 5.738 -11.327 1.00 0.00 C ATOM 506 C LYS A 37 17.991 5.578 -10.244 1.00 0.00 C ATOM 507 O LYS A 37 16.890 5.096 -10.507 1.00 0.00 O ATOM 508 CB LYS A 37 20.196 4.749 -11.085 1.00 0.00 C ATOM 509 CG LYS A 37 21.166 4.645 -12.249 1.00 0.00 C ATOM 510 CD LYS A 37 20.617 3.759 -13.355 1.00 0.00 C ATOM 511 CE LYS A 37 20.600 2.296 -12.941 1.00 0.00 C ATOM 512 NZ LYS A 37 20.257 1.401 -14.080 1.00 0.00 N ATOM 0 H LYS A 37 20.243 7.315 -10.626 1.00 0.00 H new ATOM 0 HA LYS A 37 18.596 5.527 -12.294 1.00 0.00 H new ATOM 0 HB2 LYS A 37 20.744 5.051 -10.192 1.00 0.00 H new ATOM 0 HB3 LYS A 37 19.776 3.763 -10.883 1.00 0.00 H new ATOM 0 HG2 LYS A 37 21.368 5.640 -12.645 1.00 0.00 H new ATOM 0 HG3 LYS A 37 22.116 4.243 -11.897 1.00 0.00 H new ATOM 0 HD2 LYS A 37 19.606 4.078 -13.610 1.00 0.00 H new ATOM 0 HD3 LYS A 37 21.224 3.877 -14.252 1.00 0.00 H new ATOM 0 HE2 LYS A 37 21.577 2.020 -12.544 1.00 0.00 H new ATOM 0 HE3 LYS A 37 19.877 2.154 -12.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 20.256 0.413 -13.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 19.314 1.647 -14.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 20.961 1.517 -14.837 1.00 0.00 H new ATOM 526 N GLY A 38 18.329 5.987 -9.025 1.00 0.00 N ATOM 527 CA GLY A 38 17.392 5.882 -7.921 1.00 0.00 C ATOM 528 C GLY A 38 17.776 4.795 -6.936 1.00 0.00 C ATOM 529 O GLY A 38 16.917 4.222 -6.268 1.00 0.00 O ATOM 0 H GLY A 38 19.234 6.389 -8.782 1.00 0.00 H new ATOM 0 HA2 GLY A 38 17.340 6.838 -7.400 1.00 0.00 H new ATOM 0 HA3 GLY A 38 16.395 5.678 -8.312 1.00 0.00 H new ATOM 533 N ASN A 39 19.071 4.509 -6.848 1.00 0.00 N ATOM 534 CA ASN A 39 19.567 3.481 -5.940 1.00 0.00 C ATOM 535 C ASN A 39 21.050 3.683 -5.648 1.00 0.00 C ATOM 536 O ASN A 39 21.765 4.318 -6.423 1.00 0.00 O ATOM 537 CB ASN A 39 19.338 2.090 -6.536 1.00 0.00 C ATOM 538 CG ASN A 39 20.249 1.810 -7.716 1.00 0.00 C ATOM 539 OD1 ASN A 39 20.288 2.574 -8.680 1.00 0.00 O ATOM 540 ND2 ASN A 39 20.987 0.709 -7.644 1.00 0.00 N ATOM 0 H ASN A 39 19.796 4.975 -7.394 1.00 0.00 H new ATOM 0 HA ASN A 39 19.016 3.563 -5.003 1.00 0.00 H new ATOM 0 HB2 ASN A 39 19.503 1.336 -5.766 1.00 0.00 H new ATOM 0 HB3 ASN A 39 18.299 2.000 -6.853 1.00 0.00 H new ATOM 0 HD21 ASN A 39 21.619 0.468 -8.408 1.00 0.00 H new ATOM 0 HD22 ASN A 39 20.922 0.104 -6.825 1.00 0.00 H new ATOM 547 N GLU A 40 21.506 3.138 -4.524 1.00 0.00 N ATOM 548 CA GLU A 40 22.905 3.259 -4.130 1.00 0.00 C ATOM 549 C GLU A 40 23.818 2.584 -5.149 1.00 0.00 C ATOM 550 O GLU A 40 23.526 1.504 -5.663 1.00 0.00 O ATOM 551 CB GLU A 40 23.123 2.642 -2.747 1.00 0.00 C ATOM 552 CG GLU A 40 22.211 3.215 -1.674 1.00 0.00 C ATOM 553 CD GLU A 40 22.750 2.999 -0.274 1.00 0.00 C ATOM 554 OE1 GLU A 40 23.516 2.031 -0.076 1.00 0.00 O ATOM 555 OE2 GLU A 40 22.408 3.795 0.624 1.00 0.00 O ATOM 0 H GLU A 40 20.928 2.609 -3.871 1.00 0.00 H new ATOM 0 HA GLU A 40 23.154 4.319 -4.091 1.00 0.00 H new ATOM 0 HB2 GLU A 40 22.965 1.565 -2.810 1.00 0.00 H new ATOM 0 HB3 GLU A 40 24.160 2.795 -2.450 1.00 0.00 H new ATOM 0 HG2 GLU A 40 22.079 4.283 -1.847 1.00 0.00 H new ATOM 0 HG3 GLU A 40 21.226 2.754 -1.755 1.00 0.00 H new ATOM 562 N PRO A 41 24.951 3.235 -5.450 1.00 0.00 N ATOM 563 CA PRO A 41 25.931 2.717 -6.410 1.00 0.00 C ATOM 564 C PRO A 41 26.662 1.487 -5.886 1.00 0.00 C ATOM 565 O PRO A 41 27.793 1.580 -5.410 1.00 0.00 O ATOM 566 CB PRO A 41 26.906 3.884 -6.586 1.00 0.00 C ATOM 567 CG PRO A 41 26.793 4.666 -5.323 1.00 0.00 C ATOM 568 CD PRO A 41 25.364 4.527 -4.876 1.00 0.00 C ATOM 0 HA PRO A 41 25.460 2.393 -7.338 1.00 0.00 H new ATOM 0 HB2 PRO A 41 27.925 3.529 -6.742 1.00 0.00 H new ATOM 0 HB3 PRO A 41 26.644 4.491 -7.452 1.00 0.00 H new ATOM 0 HG2 PRO A 41 27.478 4.285 -4.565 1.00 0.00 H new ATOM 0 HG3 PRO A 41 27.050 5.712 -5.488 1.00 0.00 H new ATOM 0 HD2 PRO A 41 25.281 4.529 -3.789 1.00 0.00 H new ATOM 0 HD3 PRO A 41 24.746 5.346 -5.244 1.00 0.00 H new ATOM 576 N GLY A 42 26.008 0.332 -5.976 1.00 0.00 N ATOM 577 CA GLY A 42 26.613 -0.901 -5.506 1.00 0.00 C ATOM 578 C GLY A 42 25.620 -1.798 -4.794 1.00 0.00 C ATOM 579 O GLY A 42 26.004 -2.783 -4.162 1.00 0.00 O ATOM 0 H GLY A 42 25.071 0.229 -6.366 1.00 0.00 H new ATOM 0 HA2 GLY A 42 27.041 -1.438 -6.352 1.00 0.00 H new ATOM 0 HA3 GLY A 42 27.435 -0.665 -4.830 1.00 0.00 H new ATOM 583 N THR A 43 24.339 -1.457 -4.892 1.00 0.00 N ATOM 584 CA THR A 43 23.289 -2.237 -4.250 1.00 0.00 C ATOM 585 C THR A 43 22.563 -3.119 -5.259 1.00 0.00 C ATOM 586 O THR A 43 22.268 -2.691 -6.375 1.00 0.00 O ATOM 587 CB THR A 43 22.263 -1.327 -3.549 1.00 0.00 C ATOM 588 OG1 THR A 43 21.928 -0.222 -4.396 1.00 0.00 O ATOM 589 CG2 THR A 43 22.811 -0.811 -2.227 1.00 0.00 C ATOM 0 H THR A 43 24.004 -0.645 -5.410 1.00 0.00 H new ATOM 0 HA THR A 43 23.775 -2.867 -3.505 1.00 0.00 H new ATOM 0 HB THR A 43 21.367 -1.915 -3.348 1.00 0.00 H new ATOM 0 HG1 THR A 43 22.718 0.344 -4.523 1.00 0.00 H new ATOM 0 HG21 THR A 43 22.069 -0.171 -1.751 1.00 0.00 H new ATOM 0 HG22 THR A 43 23.037 -1.653 -1.573 1.00 0.00 H new ATOM 0 HG23 THR A 43 23.721 -0.239 -2.409 1.00 0.00 H new ATOM 597 N LYS A 44 22.277 -4.354 -4.860 1.00 0.00 N ATOM 598 CA LYS A 44 21.583 -5.297 -5.729 1.00 0.00 C ATOM 599 C LYS A 44 20.178 -4.803 -6.056 1.00 0.00 C ATOM 600 O LYS A 44 19.703 -3.824 -5.481 1.00 0.00 O ATOM 601 CB LYS A 44 21.510 -6.674 -5.066 1.00 0.00 C ATOM 602 CG LYS A 44 21.650 -7.829 -6.043 1.00 0.00 C ATOM 603 CD LYS A 44 20.845 -9.038 -5.597 1.00 0.00 C ATOM 604 CE LYS A 44 21.673 -9.966 -4.721 1.00 0.00 C ATOM 605 NZ LYS A 44 21.906 -9.390 -3.367 1.00 0.00 N ATOM 0 H LYS A 44 22.515 -4.725 -3.940 1.00 0.00 H new ATOM 0 HA LYS A 44 22.146 -5.378 -6.659 1.00 0.00 H new ATOM 0 HB2 LYS A 44 22.296 -6.748 -4.314 1.00 0.00 H new ATOM 0 HB3 LYS A 44 20.558 -6.766 -4.542 1.00 0.00 H new ATOM 0 HG2 LYS A 44 21.316 -7.513 -7.031 1.00 0.00 H new ATOM 0 HG3 LYS A 44 22.701 -8.104 -6.134 1.00 0.00 H new ATOM 0 HD2 LYS A 44 19.964 -8.707 -5.047 1.00 0.00 H new ATOM 0 HD3 LYS A 44 20.489 -9.583 -6.472 1.00 0.00 H new ATOM 0 HE2 LYS A 44 21.164 -10.925 -4.625 1.00 0.00 H new ATOM 0 HE3 LYS A 44 22.631 -10.161 -5.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 22.178 -10.148 -2.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 22.668 -8.684 -3.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 21.034 -8.935 -3.029 1.00 0.00 H new ATOM 619 N VAL A 45 19.515 -5.489 -6.983 1.00 0.00 N ATOM 620 CA VAL A 45 18.163 -5.121 -7.385 1.00 0.00 C ATOM 621 C VAL A 45 17.328 -6.357 -7.698 1.00 0.00 C ATOM 622 O VAL A 45 17.838 -7.345 -8.226 1.00 0.00 O ATOM 623 CB VAL A 45 18.175 -4.197 -8.617 1.00 0.00 C ATOM 624 CG1 VAL A 45 16.757 -3.811 -9.009 1.00 0.00 C ATOM 625 CG2 VAL A 45 19.017 -2.959 -8.346 1.00 0.00 C ATOM 0 H VAL A 45 19.893 -6.302 -7.469 1.00 0.00 H new ATOM 0 HA VAL A 45 17.717 -4.588 -6.545 1.00 0.00 H new ATOM 0 HB VAL A 45 18.623 -4.738 -9.451 1.00 0.00 H new ATOM 0 HG11 VAL A 45 16.786 -3.158 -9.881 1.00 0.00 H new ATOM 0 HG12 VAL A 45 16.188 -4.710 -9.247 1.00 0.00 H new ATOM 0 HG13 VAL A 45 16.280 -3.288 -8.180 1.00 0.00 H new ATOM 0 HG21 VAL A 45 19.014 -2.317 -9.227 1.00 0.00 H new ATOM 0 HG22 VAL A 45 18.601 -2.414 -7.499 1.00 0.00 H new ATOM 0 HG23 VAL A 45 20.040 -3.258 -8.118 1.00 0.00 H new ATOM 635 N GLN A 46 16.041 -6.294 -7.371 1.00 0.00 N ATOM 636 CA GLN A 46 15.135 -7.410 -7.618 1.00 0.00 C ATOM 637 C GLN A 46 14.155 -7.077 -8.738 1.00 0.00 C ATOM 638 O GLN A 46 13.805 -5.915 -8.946 1.00 0.00 O ATOM 639 CB GLN A 46 14.368 -7.764 -6.342 1.00 0.00 C ATOM 640 CG GLN A 46 15.255 -8.292 -5.226 1.00 0.00 C ATOM 641 CD GLN A 46 14.481 -8.593 -3.958 1.00 0.00 C ATOM 642 OE1 GLN A 46 14.459 -9.730 -3.485 1.00 0.00 O ATOM 643 NE2 GLN A 46 13.839 -7.573 -3.400 1.00 0.00 N ATOM 0 H GLN A 46 15.603 -5.483 -6.935 1.00 0.00 H new ATOM 0 HA GLN A 46 15.732 -8.269 -7.925 1.00 0.00 H new ATOM 0 HB2 GLN A 46 13.841 -6.878 -5.988 1.00 0.00 H new ATOM 0 HB3 GLN A 46 13.611 -8.512 -6.578 1.00 0.00 H new ATOM 0 HG2 GLN A 46 15.757 -9.198 -5.564 1.00 0.00 H new ATOM 0 HG3 GLN A 46 16.032 -7.560 -5.007 1.00 0.00 H new ATOM 0 HE21 GLN A 46 13.884 -6.647 -3.826 1.00 0.00 H new ATOM 0 HE22 GLN A 46 13.301 -7.715 -2.545 1.00 0.00 H new ATOM 652 N HIS A 47 13.716 -8.105 -9.458 1.00 0.00 N ATOM 653 CA HIS A 47 12.775 -7.921 -10.558 1.00 0.00 C ATOM 654 C HIS A 47 11.347 -7.795 -10.036 1.00 0.00 C ATOM 655 O HIS A 47 10.882 -8.632 -9.261 1.00 0.00 O ATOM 656 CB HIS A 47 12.871 -9.090 -11.539 1.00 0.00 C ATOM 657 CG HIS A 47 11.916 -8.987 -12.688 1.00 0.00 C ATOM 658 ND1 HIS A 47 12.128 -8.162 -13.771 1.00 0.00 N ATOM 659 CD2 HIS A 47 10.739 -9.614 -12.919 1.00 0.00 C ATOM 660 CE1 HIS A 47 11.122 -8.284 -14.619 1.00 0.00 C ATOM 661 NE2 HIS A 47 10.265 -9.159 -14.125 1.00 0.00 N ATOM 0 H HIS A 47 13.996 -9.073 -9.300 1.00 0.00 H new ATOM 0 HA HIS A 47 13.036 -6.999 -11.077 1.00 0.00 H new ATOM 0 HB2 HIS A 47 13.888 -9.146 -11.927 1.00 0.00 H new ATOM 0 HB3 HIS A 47 12.683 -10.020 -11.003 1.00 0.00 H new ATOM 0 HD2 HIS A 47 10.261 -10.337 -12.275 1.00 0.00 H new ATOM 0 HE1 HIS A 47 11.018 -7.758 -15.556 1.00 0.00 H new ATOM 0 HE2 HIS A 47 9.393 -9.450 -14.567 1.00 0.00 H new ATOM 669 N CYS A 48 10.656 -6.745 -10.465 1.00 0.00 N ATOM 670 CA CYS A 48 9.281 -6.508 -10.041 1.00 0.00 C ATOM 671 C CYS A 48 8.304 -7.326 -10.881 1.00 0.00 C ATOM 672 O CYS A 48 8.590 -7.666 -12.030 1.00 0.00 O ATOM 673 CB CYS A 48 8.942 -5.020 -10.149 1.00 0.00 C ATOM 674 SG CYS A 48 7.272 -4.594 -9.557 1.00 0.00 S ATOM 0 H CYS A 48 11.026 -6.044 -11.107 1.00 0.00 H new ATOM 0 HA CYS A 48 9.188 -6.821 -9.001 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.675 -4.449 -9.579 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.037 -4.711 -11.190 1.00 0.00 H new ATOM 0 HG CYS A 48 6.647 -3.916 -10.473 1.00 0.00 H new ATOM 679 N HIS A 49 7.150 -7.638 -10.300 1.00 0.00 N ATOM 680 CA HIS A 49 6.130 -8.415 -10.995 1.00 0.00 C ATOM 681 C HIS A 49 4.914 -7.551 -11.317 1.00 0.00 C ATOM 682 O HIS A 49 4.368 -7.617 -12.418 1.00 0.00 O ATOM 683 CB HIS A 49 5.708 -9.615 -10.147 1.00 0.00 C ATOM 684 CG HIS A 49 4.373 -10.178 -10.528 1.00 0.00 C ATOM 685 ND1 HIS A 49 4.101 -10.688 -11.780 1.00 0.00 N ATOM 686 CD2 HIS A 49 3.231 -10.310 -9.813 1.00 0.00 C ATOM 687 CE1 HIS A 49 2.849 -11.108 -11.819 1.00 0.00 C ATOM 688 NE2 HIS A 49 2.300 -10.891 -10.638 1.00 0.00 N ATOM 0 H HIS A 49 6.898 -7.365 -9.350 1.00 0.00 H new ATOM 0 HA HIS A 49 6.557 -8.774 -11.932 1.00 0.00 H new ATOM 0 HB2 HIS A 49 6.462 -10.397 -10.238 1.00 0.00 H new ATOM 0 HB3 HIS A 49 5.682 -9.317 -9.099 1.00 0.00 H new ATOM 0 HD2 HIS A 49 3.080 -10.014 -8.785 1.00 0.00 H new ATOM 0 HE1 HIS A 49 2.358 -11.553 -12.672 1.00 0.00 H new ATOM 0 HE2 HIS A 49 1.340 -11.118 -10.380 1.00 0.00 H new ATOM 696 N TYR A 50 4.496 -6.743 -10.349 1.00 0.00 N ATOM 697 CA TYR A 50 3.343 -5.869 -10.528 1.00 0.00 C ATOM 698 C TYR A 50 3.254 -5.373 -11.968 1.00 0.00 C ATOM 699 O TYR A 50 2.278 -5.639 -12.670 1.00 0.00 O ATOM 700 CB TYR A 50 3.426 -4.678 -9.571 1.00 0.00 C ATOM 701 CG TYR A 50 2.754 -4.924 -8.239 1.00 0.00 C ATOM 702 CD1 TYR A 50 2.973 -6.102 -7.535 1.00 0.00 C ATOM 703 CD2 TYR A 50 1.898 -3.980 -7.686 1.00 0.00 C ATOM 704 CE1 TYR A 50 2.361 -6.331 -6.318 1.00 0.00 C ATOM 705 CE2 TYR A 50 1.282 -4.200 -6.469 1.00 0.00 C ATOM 706 CZ TYR A 50 1.517 -5.377 -5.789 1.00 0.00 C ATOM 707 OH TYR A 50 0.904 -5.601 -4.577 1.00 0.00 O ATOM 0 H TYR A 50 4.938 -6.675 -9.432 1.00 0.00 H new ATOM 0 HA TYR A 50 2.445 -6.444 -10.305 1.00 0.00 H new ATOM 0 HB2 TYR A 50 4.474 -4.432 -9.400 1.00 0.00 H new ATOM 0 HB3 TYR A 50 2.968 -3.809 -10.045 1.00 0.00 H new ATOM 0 HD1 TYR A 50 3.633 -6.851 -7.946 1.00 0.00 H new ATOM 0 HD2 TYR A 50 1.711 -3.058 -8.217 1.00 0.00 H new ATOM 0 HE1 TYR A 50 2.542 -7.252 -5.784 1.00 0.00 H new ATOM 0 HE2 TYR A 50 0.620 -3.455 -6.053 1.00 0.00 H new ATOM 0 HH TYR A 50 0.343 -4.831 -4.347 1.00 0.00 H new ATOM 717 N CYS A 51 4.281 -4.650 -12.403 1.00 0.00 N ATOM 718 CA CYS A 51 4.322 -4.116 -13.759 1.00 0.00 C ATOM 719 C CYS A 51 5.043 -5.076 -14.700 1.00 0.00 C ATOM 720 O CYS A 51 4.634 -5.263 -15.845 1.00 0.00 O ATOM 721 CB CYS A 51 5.017 -2.753 -13.772 1.00 0.00 C ATOM 722 SG CYS A 51 6.616 -2.726 -12.900 1.00 0.00 S ATOM 0 H CYS A 51 5.097 -4.420 -11.835 1.00 0.00 H new ATOM 0 HA CYS A 51 3.296 -3.996 -14.107 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.174 -2.447 -14.806 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.355 -2.015 -13.318 1.00 0.00 H new ATOM 0 HG CYS A 51 6.597 -1.801 -11.987 1.00 0.00 H new ATOM 727 N GLY A 52 6.119 -5.683 -14.208 1.00 0.00 N ATOM 728 CA GLY A 52 6.880 -6.616 -15.018 1.00 0.00 C ATOM 729 C GLY A 52 7.976 -5.935 -15.813 1.00 0.00 C ATOM 730 O GLY A 52 8.447 -6.467 -16.816 1.00 0.00 O ATOM 0 H GLY A 52 6.477 -5.545 -13.263 1.00 0.00 H new ATOM 0 HA2 GLY A 52 7.322 -7.376 -14.373 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.206 -7.132 -15.702 1.00 0.00 H new ATOM 734 N GLY A 53 8.381 -4.751 -15.364 1.00 0.00 N ATOM 735 CA GLY A 53 9.424 -4.014 -16.053 1.00 0.00 C ATOM 736 C GLY A 53 8.868 -2.937 -16.964 1.00 0.00 C ATOM 737 O GLY A 53 9.489 -2.580 -17.965 1.00 0.00 O ATOM 0 H GLY A 53 8.006 -4.289 -14.536 1.00 0.00 H new ATOM 0 HA2 GLY A 53 10.088 -3.557 -15.319 1.00 0.00 H new ATOM 0 HA3 GLY A 53 10.027 -4.707 -16.640 1.00 0.00 H new ATOM 741 N SER A 54 7.693 -2.421 -16.619 1.00 0.00 N ATOM 742 CA SER A 54 7.050 -1.383 -17.416 1.00 0.00 C ATOM 743 C SER A 54 6.792 -0.135 -16.577 1.00 0.00 C ATOM 744 O SER A 54 6.687 0.971 -17.105 1.00 0.00 O ATOM 745 CB SER A 54 5.734 -1.900 -18.001 1.00 0.00 C ATOM 746 OG SER A 54 5.018 -0.860 -18.643 1.00 0.00 O ATOM 0 H SER A 54 7.167 -2.705 -15.793 1.00 0.00 H new ATOM 0 HA SER A 54 7.722 -1.118 -18.232 1.00 0.00 H new ATOM 0 HB2 SER A 54 5.938 -2.699 -18.714 1.00 0.00 H new ATOM 0 HB3 SER A 54 5.123 -2.330 -17.207 1.00 0.00 H new ATOM 0 HG SER A 54 4.182 -1.216 -19.010 1.00 0.00 H new ATOM 752 N GLY A 55 6.690 -0.323 -15.265 1.00 0.00 N ATOM 753 CA GLY A 55 6.444 0.795 -14.373 1.00 0.00 C ATOM 754 C GLY A 55 4.996 1.244 -14.391 1.00 0.00 C ATOM 755 O GLY A 55 4.707 2.434 -14.267 1.00 0.00 O ATOM 0 H GLY A 55 6.773 -1.229 -14.804 1.00 0.00 H new ATOM 0 HA2 GLY A 55 6.721 0.513 -13.357 1.00 0.00 H new ATOM 0 HA3 GLY A 55 7.084 1.630 -14.658 1.00 0.00 H new ATOM 759 N MET A 56 4.084 0.290 -14.547 1.00 0.00 N ATOM 760 CA MET A 56 2.659 0.594 -14.581 1.00 0.00 C ATOM 761 C MET A 56 1.853 -0.493 -13.877 1.00 0.00 C ATOM 762 O MET A 56 2.073 -1.683 -14.102 1.00 0.00 O ATOM 763 CB MET A 56 2.182 0.743 -16.027 1.00 0.00 C ATOM 764 CG MET A 56 0.773 1.301 -16.148 1.00 0.00 C ATOM 765 SD MET A 56 0.745 3.100 -16.266 1.00 0.00 S ATOM 766 CE MET A 56 -0.182 3.521 -14.792 1.00 0.00 C ATOM 0 H MET A 56 4.307 -0.700 -14.652 1.00 0.00 H new ATOM 0 HA MET A 56 2.502 1.536 -14.055 1.00 0.00 H new ATOM 0 HB2 MET A 56 2.870 1.397 -16.562 1.00 0.00 H new ATOM 0 HB3 MET A 56 2.222 -0.230 -16.516 1.00 0.00 H new ATOM 0 HG2 MET A 56 0.293 0.876 -17.029 1.00 0.00 H new ATOM 0 HG3 MET A 56 0.187 0.988 -15.283 1.00 0.00 H new ATOM 0 HE1 MET A 56 -0.974 4.224 -15.049 1.00 0.00 H new ATOM 0 HE2 MET A 56 -0.621 2.618 -14.368 1.00 0.00 H new ATOM 0 HE3 MET A 56 0.485 3.978 -14.061 1.00 0.00 H new ATOM 776 N GLU A 57 0.922 -0.077 -13.026 1.00 0.00 N ATOM 777 CA GLU A 57 0.085 -1.017 -12.289 1.00 0.00 C ATOM 778 C GLU A 57 -1.341 -1.017 -12.831 1.00 0.00 C ATOM 779 O GLU A 57 -1.794 -0.035 -13.420 1.00 0.00 O ATOM 780 CB GLU A 57 0.076 -0.667 -10.799 1.00 0.00 C ATOM 781 CG GLU A 57 -1.103 -1.256 -10.043 1.00 0.00 C ATOM 782 CD GLU A 57 -1.031 -2.766 -9.935 1.00 0.00 C ATOM 783 OE1 GLU A 57 0.061 -3.326 -10.169 1.00 0.00 O ATOM 784 OE2 GLU A 57 -2.065 -3.389 -9.616 1.00 0.00 O ATOM 0 H GLU A 57 0.728 0.905 -12.829 1.00 0.00 H new ATOM 0 HA GLU A 57 0.504 -2.015 -12.418 1.00 0.00 H new ATOM 0 HB2 GLU A 57 1.002 -1.022 -10.345 1.00 0.00 H new ATOM 0 HB3 GLU A 57 0.062 0.417 -10.689 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -1.140 -0.825 -9.042 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -2.029 -0.975 -10.545 1.00 0.00 H new ATOM 791 N THR A 58 -2.045 -2.127 -12.629 1.00 0.00 N ATOM 792 CA THR A 58 -3.419 -2.256 -13.099 1.00 0.00 C ATOM 793 C THR A 58 -4.365 -2.575 -11.947 1.00 0.00 C ATOM 794 O THR A 58 -4.148 -3.527 -11.198 1.00 0.00 O ATOM 795 CB THR A 58 -3.544 -3.356 -14.170 1.00 0.00 C ATOM 796 OG1 THR A 58 -2.505 -3.211 -15.145 1.00 0.00 O ATOM 797 CG2 THR A 58 -4.902 -3.291 -14.855 1.00 0.00 C ATOM 0 H THR A 58 -1.686 -2.949 -12.143 1.00 0.00 H new ATOM 0 HA THR A 58 -3.695 -1.298 -13.538 1.00 0.00 H new ATOM 0 HB THR A 58 -3.448 -4.324 -13.679 1.00 0.00 H new ATOM 0 HG1 THR A 58 -2.590 -3.915 -15.821 1.00 0.00 H new ATOM 0 HG21 THR A 58 -4.968 -4.077 -15.607 1.00 0.00 H new ATOM 0 HG22 THR A 58 -5.690 -3.430 -14.115 1.00 0.00 H new ATOM 0 HG23 THR A 58 -5.022 -2.319 -15.334 1.00 0.00 H new ATOM 805 N ILE A 59 -5.416 -1.772 -11.812 1.00 0.00 N ATOM 806 CA ILE A 59 -6.397 -1.971 -10.752 1.00 0.00 C ATOM 807 C ILE A 59 -7.713 -2.499 -11.313 1.00 0.00 C ATOM 808 O ILE A 59 -8.541 -1.734 -11.805 1.00 0.00 O ATOM 809 CB ILE A 59 -6.667 -0.664 -9.983 1.00 0.00 C ATOM 810 CG1 ILE A 59 -5.365 -0.113 -9.398 1.00 0.00 C ATOM 811 CG2 ILE A 59 -7.691 -0.899 -8.883 1.00 0.00 C ATOM 812 CD1 ILE A 59 -4.576 0.735 -10.371 1.00 0.00 C ATOM 0 H ILE A 59 -5.610 -0.978 -12.423 1.00 0.00 H new ATOM 0 HA ILE A 59 -5.976 -2.706 -10.066 1.00 0.00 H new ATOM 0 HB ILE A 59 -7.071 0.072 -10.677 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -5.596 0.482 -8.515 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.744 -0.945 -9.068 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -7.871 0.034 -8.348 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -8.624 -1.251 -9.323 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -7.313 -1.648 -8.188 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.666 1.091 -9.888 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -4.313 0.138 -11.244 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -5.179 1.588 -10.683 1.00 0.00 H new ATOM 824 N ASN A 60 -7.899 -3.812 -11.233 1.00 0.00 N ATOM 825 CA ASN A 60 -9.116 -4.443 -11.731 1.00 0.00 C ATOM 826 C ASN A 60 -10.254 -4.300 -10.725 1.00 0.00 C ATOM 827 O ASN A 60 -10.354 -5.070 -9.769 1.00 0.00 O ATOM 828 CB ASN A 60 -8.864 -5.924 -12.025 1.00 0.00 C ATOM 829 CG ASN A 60 -7.858 -6.128 -13.142 1.00 0.00 C ATOM 830 OD1 ASN A 60 -8.225 -6.450 -14.272 1.00 0.00 O ATOM 831 ND2 ASN A 60 -6.581 -5.941 -12.829 1.00 0.00 N ATOM 0 H ASN A 60 -7.223 -4.460 -10.828 1.00 0.00 H new ATOM 0 HA ASN A 60 -9.405 -3.940 -12.654 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -8.504 -6.415 -11.121 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -9.805 -6.403 -12.295 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -5.859 -6.064 -13.539 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -6.323 -5.674 -11.879 1.00 0.00 H new ATOM 838 N THR A 61 -11.112 -3.309 -10.948 1.00 0.00 N ATOM 839 CA THR A 61 -12.243 -3.064 -10.062 1.00 0.00 C ATOM 840 C THR A 61 -13.565 -3.186 -10.812 1.00 0.00 C ATOM 841 O THR A 61 -13.886 -2.358 -11.663 1.00 0.00 O ATOM 842 CB THR A 61 -12.159 -1.668 -9.417 1.00 0.00 C ATOM 843 OG1 THR A 61 -13.420 -1.321 -8.834 1.00 0.00 O ATOM 844 CG2 THR A 61 -11.764 -0.619 -10.446 1.00 0.00 C ATOM 0 H THR A 61 -11.045 -2.663 -11.735 1.00 0.00 H new ATOM 0 HA THR A 61 -12.201 -3.821 -9.279 1.00 0.00 H new ATOM 0 HB THR A 61 -11.396 -1.697 -8.640 1.00 0.00 H new ATOM 0 HG1 THR A 61 -13.358 -0.433 -8.425 1.00 0.00 H new ATOM 0 HG21 THR A 61 -11.711 0.359 -9.967 1.00 0.00 H new ATOM 0 HG22 THR A 61 -10.790 -0.870 -10.866 1.00 0.00 H new ATOM 0 HG23 THR A 61 -12.507 -0.593 -11.243 1.00 0.00 H new ATOM 852 N GLY A 62 -14.330 -4.225 -10.488 1.00 0.00 N ATOM 853 CA GLY A 62 -15.609 -4.435 -11.140 1.00 0.00 C ATOM 854 C GLY A 62 -15.466 -4.702 -12.625 1.00 0.00 C ATOM 855 O GLY A 62 -14.477 -5.275 -13.082 1.00 0.00 O ATOM 0 H GLY A 62 -14.086 -4.924 -9.786 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -16.119 -5.276 -10.670 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -16.238 -3.557 -10.991 1.00 0.00 H new ATOM 859 N PRO A 63 -16.473 -4.283 -13.406 1.00 0.00 N ATOM 860 CA PRO A 63 -16.479 -4.470 -14.859 1.00 0.00 C ATOM 861 C PRO A 63 -15.442 -3.598 -15.560 1.00 0.00 C ATOM 862 O PRO A 63 -15.200 -3.746 -16.758 1.00 0.00 O ATOM 863 CB PRO A 63 -17.894 -4.050 -15.266 1.00 0.00 C ATOM 864 CG PRO A 63 -18.331 -3.109 -14.197 1.00 0.00 C ATOM 865 CD PRO A 63 -17.683 -3.593 -12.929 1.00 0.00 C ATOM 0 HA PRO A 63 -16.227 -5.493 -15.139 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -17.898 -3.568 -16.244 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -18.559 -4.911 -15.332 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -18.025 -2.088 -14.427 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -19.417 -3.103 -14.103 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -17.438 -2.766 -12.262 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -18.337 -4.266 -12.375 1.00 0.00 H new ATOM 873 N PHE A 64 -14.833 -2.690 -14.806 1.00 0.00 N ATOM 874 CA PHE A 64 -13.822 -1.793 -15.356 1.00 0.00 C ATOM 875 C PHE A 64 -12.504 -1.931 -14.599 1.00 0.00 C ATOM 876 O PHE A 64 -12.418 -2.652 -13.605 1.00 0.00 O ATOM 877 CB PHE A 64 -14.309 -0.344 -15.295 1.00 0.00 C ATOM 878 CG PHE A 64 -15.071 -0.019 -14.043 1.00 0.00 C ATOM 879 CD1 PHE A 64 -14.409 0.158 -12.839 1.00 0.00 C ATOM 880 CD2 PHE A 64 -16.450 0.110 -14.069 1.00 0.00 C ATOM 881 CE1 PHE A 64 -15.108 0.456 -11.685 1.00 0.00 C ATOM 882 CE2 PHE A 64 -17.155 0.409 -12.918 1.00 0.00 C ATOM 883 CZ PHE A 64 -16.483 0.583 -11.725 1.00 0.00 C ATOM 0 H PHE A 64 -15.021 -2.555 -13.813 1.00 0.00 H new ATOM 0 HA PHE A 64 -13.654 -2.069 -16.397 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -13.450 0.323 -15.371 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -14.944 -0.146 -16.159 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -13.334 0.062 -12.802 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -16.981 -0.025 -15.000 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -14.580 0.590 -10.752 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -18.230 0.506 -12.952 1.00 0.00 H new ATOM 0 HZ PHE A 64 -17.031 0.818 -10.825 1.00 0.00 H new ATOM 893 N VAL A 65 -11.478 -1.235 -15.078 1.00 0.00 N ATOM 894 CA VAL A 65 -10.164 -1.278 -14.449 1.00 0.00 C ATOM 895 C VAL A 65 -9.464 0.073 -14.544 1.00 0.00 C ATOM 896 O VAL A 65 -9.507 0.734 -15.581 1.00 0.00 O ATOM 897 CB VAL A 65 -9.269 -2.354 -15.091 1.00 0.00 C ATOM 898 CG1 VAL A 65 -9.144 -2.120 -16.589 1.00 0.00 C ATOM 899 CG2 VAL A 65 -7.899 -2.371 -14.430 1.00 0.00 C ATOM 0 H VAL A 65 -11.532 -0.634 -15.900 1.00 0.00 H new ATOM 0 HA VAL A 65 -10.324 -1.528 -13.400 1.00 0.00 H new ATOM 0 HB VAL A 65 -9.734 -3.328 -14.937 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -8.508 -2.890 -17.026 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -10.132 -2.162 -17.048 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -8.702 -1.140 -16.769 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -7.280 -3.137 -14.896 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -7.424 -1.397 -14.551 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -8.010 -2.591 -13.368 1.00 0.00 H new ATOM 909 N MET A 66 -8.820 0.478 -13.454 1.00 0.00 N ATOM 910 CA MET A 66 -8.108 1.750 -13.416 1.00 0.00 C ATOM 911 C MET A 66 -6.639 1.563 -13.778 1.00 0.00 C ATOM 912 O MET A 66 -6.165 0.436 -13.927 1.00 0.00 O ATOM 913 CB MET A 66 -8.227 2.383 -12.028 1.00 0.00 C ATOM 914 CG MET A 66 -9.622 2.283 -11.432 1.00 0.00 C ATOM 915 SD MET A 66 -10.782 3.444 -12.178 1.00 0.00 S ATOM 916 CE MET A 66 -11.934 2.316 -12.959 1.00 0.00 C ATOM 0 H MET A 66 -8.777 -0.056 -12.586 1.00 0.00 H new ATOM 0 HA MET A 66 -8.562 2.414 -14.151 1.00 0.00 H new ATOM 0 HB2 MET A 66 -7.518 1.900 -11.355 1.00 0.00 H new ATOM 0 HB3 MET A 66 -7.942 3.433 -12.091 1.00 0.00 H new ATOM 0 HG2 MET A 66 -9.996 1.268 -11.562 1.00 0.00 H new ATOM 0 HG3 MET A 66 -9.568 2.468 -10.359 1.00 0.00 H new ATOM 0 HE1 MET A 66 -11.798 2.348 -14.040 1.00 0.00 H new ATOM 0 HE2 MET A 66 -11.751 1.303 -12.600 1.00 0.00 H new ATOM 0 HE3 MET A 66 -12.954 2.610 -12.713 1.00 0.00 H new ATOM 926 N ARG A 67 -5.922 2.673 -13.918 1.00 0.00 N ATOM 927 CA ARG A 67 -4.506 2.630 -14.264 1.00 0.00 C ATOM 928 C ARG A 67 -3.712 3.628 -13.427 1.00 0.00 C ATOM 929 O ARG A 67 -3.946 4.835 -13.494 1.00 0.00 O ATOM 930 CB ARG A 67 -4.314 2.928 -15.752 1.00 0.00 C ATOM 931 CG ARG A 67 -4.499 1.713 -16.646 1.00 0.00 C ATOM 932 CD ARG A 67 -3.231 0.877 -16.719 1.00 0.00 C ATOM 933 NE ARG A 67 -2.249 1.450 -17.636 1.00 0.00 N ATOM 934 CZ ARG A 67 -2.264 1.247 -18.949 1.00 0.00 C ATOM 935 NH1 ARG A 67 -3.204 0.489 -19.495 1.00 0.00 N ATOM 936 NH2 ARG A 67 -1.336 1.803 -19.718 1.00 0.00 N ATOM 0 H ARG A 67 -6.298 3.613 -13.797 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.135 1.627 -14.051 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -5.021 3.701 -16.053 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -3.314 3.333 -15.907 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -5.318 1.102 -16.266 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -4.781 2.037 -17.648 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.793 0.795 -15.724 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.481 -0.134 -17.041 1.00 0.00 H new ATOM 0 HE ARG A 67 -1.512 2.038 -17.247 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -3.918 0.060 -18.907 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -3.213 0.335 -20.503 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -0.611 2.387 -19.301 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -1.348 1.647 -20.726 1.00 0.00 H new ATOM 950 N SER A 68 -2.771 3.116 -12.639 1.00 0.00 N ATOM 951 CA SER A 68 -1.945 3.962 -11.786 1.00 0.00 C ATOM 952 C SER A 68 -0.511 3.444 -11.733 1.00 0.00 C ATOM 953 O SER A 68 -0.265 2.245 -11.871 1.00 0.00 O ATOM 954 CB SER A 68 -2.530 4.024 -10.374 1.00 0.00 C ATOM 955 OG SER A 68 -2.081 5.179 -9.687 1.00 0.00 O ATOM 0 H SER A 68 -2.562 2.120 -12.574 1.00 0.00 H new ATOM 0 HA SER A 68 -1.935 4.965 -12.211 1.00 0.00 H new ATOM 0 HB2 SER A 68 -3.619 4.029 -10.428 1.00 0.00 H new ATOM 0 HB3 SER A 68 -2.242 3.132 -9.818 1.00 0.00 H new ATOM 0 HG SER A 68 -2.470 5.197 -8.788 1.00 0.00 H new ATOM 961 N THR A 69 0.434 4.356 -11.531 1.00 0.00 N ATOM 962 CA THR A 69 1.844 3.993 -11.460 1.00 0.00 C ATOM 963 C THR A 69 2.080 2.902 -10.423 1.00 0.00 C ATOM 964 O THR A 69 1.468 2.904 -9.354 1.00 0.00 O ATOM 965 CB THR A 69 2.721 5.212 -11.116 1.00 0.00 C ATOM 966 OG1 THR A 69 2.404 6.305 -11.984 1.00 0.00 O ATOM 967 CG2 THR A 69 4.198 4.869 -11.242 1.00 0.00 C ATOM 0 H THR A 69 0.249 5.352 -11.414 1.00 0.00 H new ATOM 0 HA THR A 69 2.124 3.620 -12.445 1.00 0.00 H new ATOM 0 HB THR A 69 2.517 5.498 -10.084 1.00 0.00 H new ATOM 0 HG1 THR A 69 2.965 7.076 -11.757 1.00 0.00 H new ATOM 0 HG21 THR A 69 4.797 5.745 -10.994 1.00 0.00 H new ATOM 0 HG22 THR A 69 4.443 4.057 -10.558 1.00 0.00 H new ATOM 0 HG23 THR A 69 4.414 4.559 -12.265 1.00 0.00 H new ATOM 975 N CYS A 70 2.971 1.970 -10.743 1.00 0.00 N ATOM 976 CA CYS A 70 3.289 0.872 -9.839 1.00 0.00 C ATOM 977 C CYS A 70 3.661 1.397 -8.455 1.00 0.00 C ATOM 978 O CYS A 70 4.200 2.496 -8.321 1.00 0.00 O ATOM 979 CB CYS A 70 4.437 0.033 -10.404 1.00 0.00 C ATOM 980 SG CYS A 70 4.618 -1.602 -9.623 1.00 0.00 S ATOM 0 H CYS A 70 3.486 1.953 -11.623 1.00 0.00 H new ATOM 0 HA CYS A 70 2.403 0.245 -9.744 1.00 0.00 H new ATOM 0 HB2 CYS A 70 4.281 -0.103 -11.474 1.00 0.00 H new ATOM 0 HB3 CYS A 70 5.369 0.586 -10.285 1.00 0.00 H new ATOM 0 HG CYS A 70 5.260 -2.398 -10.426 1.00 0.00 H new ATOM 985 N ARG A 71 3.372 0.603 -7.429 1.00 0.00 N ATOM 986 CA ARG A 71 3.675 0.988 -6.056 1.00 0.00 C ATOM 987 C ARG A 71 4.833 0.162 -5.504 1.00 0.00 C ATOM 988 O ARG A 71 5.650 0.661 -4.729 1.00 0.00 O ATOM 989 CB ARG A 71 2.441 0.812 -5.170 1.00 0.00 C ATOM 990 CG ARG A 71 2.019 -0.638 -4.993 1.00 0.00 C ATOM 991 CD ARG A 71 0.906 -0.773 -3.966 1.00 0.00 C ATOM 992 NE ARG A 71 -0.336 -0.154 -4.421 1.00 0.00 N ATOM 993 CZ ARG A 71 -1.537 -0.501 -3.971 1.00 0.00 C ATOM 994 NH1 ARG A 71 -1.657 -1.456 -3.059 1.00 0.00 N ATOM 995 NH2 ARG A 71 -2.621 0.109 -4.433 1.00 0.00 N ATOM 0 H ARG A 71 2.928 -0.311 -7.523 1.00 0.00 H new ATOM 0 HA ARG A 71 3.967 2.038 -6.055 1.00 0.00 H new ATOM 0 HB2 ARG A 71 2.643 1.245 -4.190 1.00 0.00 H new ATOM 0 HB3 ARG A 71 1.612 1.373 -5.601 1.00 0.00 H new ATOM 0 HG2 ARG A 71 1.684 -1.040 -5.949 1.00 0.00 H new ATOM 0 HG3 ARG A 71 2.878 -1.232 -4.681 1.00 0.00 H new ATOM 0 HD2 ARG A 71 0.730 -1.829 -3.758 1.00 0.00 H new ATOM 0 HD3 ARG A 71 1.219 -0.312 -3.029 1.00 0.00 H new ATOM 0 HE ARG A 71 -0.278 0.585 -5.122 1.00 0.00 H new ATOM 0 HH11 ARG A 71 -0.826 -1.927 -2.701 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -2.580 -1.720 -2.716 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -2.533 0.845 -5.134 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -3.543 -0.158 -4.087 1.00 0.00 H new ATOM 1009 N ARG A 72 4.897 -1.103 -5.907 1.00 0.00 N ATOM 1010 CA ARG A 72 5.953 -1.998 -5.451 1.00 0.00 C ATOM 1011 C ARG A 72 7.326 -1.468 -5.854 1.00 0.00 C ATOM 1012 O ARG A 72 8.235 -1.376 -5.029 1.00 0.00 O ATOM 1013 CB ARG A 72 5.746 -3.400 -6.026 1.00 0.00 C ATOM 1014 CG ARG A 72 4.585 -4.152 -5.397 1.00 0.00 C ATOM 1015 CD ARG A 72 4.858 -4.476 -3.936 1.00 0.00 C ATOM 1016 NE ARG A 72 4.021 -5.571 -3.453 1.00 0.00 N ATOM 1017 CZ ARG A 72 3.738 -5.769 -2.170 1.00 0.00 C ATOM 1018 NH1 ARG A 72 4.223 -4.950 -1.247 1.00 0.00 N ATOM 1019 NH2 ARG A 72 2.968 -6.788 -1.809 1.00 0.00 N ATOM 0 H ARG A 72 4.230 -1.531 -6.549 1.00 0.00 H new ATOM 0 HA ARG A 72 5.907 -2.049 -4.363 1.00 0.00 H new ATOM 0 HB2 ARG A 72 5.577 -3.322 -7.100 1.00 0.00 H new ATOM 0 HB3 ARG A 72 6.660 -3.978 -5.888 1.00 0.00 H new ATOM 0 HG2 ARG A 72 3.677 -3.553 -5.475 1.00 0.00 H new ATOM 0 HG3 ARG A 72 4.406 -5.075 -5.948 1.00 0.00 H new ATOM 0 HD2 ARG A 72 5.908 -4.741 -3.814 1.00 0.00 H new ATOM 0 HD3 ARG A 72 4.680 -3.589 -3.328 1.00 0.00 H new ATOM 0 HE ARG A 72 3.632 -6.219 -4.138 1.00 0.00 H new ATOM 0 HH11 ARG A 72 4.815 -4.166 -1.521 1.00 0.00 H new ATOM 0 HH12 ARG A 72 4.004 -5.104 -0.263 1.00 0.00 H new ATOM 0 HH21 ARG A 72 2.593 -7.420 -2.517 1.00 0.00 H new ATOM 0 HH22 ARG A 72 2.751 -6.939 -0.824 1.00 0.00 H new ATOM 1033 N CYS A 73 7.470 -1.123 -7.129 1.00 0.00 N ATOM 1034 CA CYS A 73 8.731 -0.603 -7.644 1.00 0.00 C ATOM 1035 C CYS A 73 8.721 0.922 -7.670 1.00 0.00 C ATOM 1036 O CYS A 73 9.711 1.566 -7.324 1.00 0.00 O ATOM 1037 CB CYS A 73 8.996 -1.147 -9.049 1.00 0.00 C ATOM 1038 SG CYS A 73 7.727 -0.690 -10.274 1.00 0.00 S ATOM 0 H CYS A 73 6.728 -1.194 -7.825 1.00 0.00 H new ATOM 0 HA CYS A 73 9.529 -0.932 -6.978 1.00 0.00 H new ATOM 0 HB2 CYS A 73 9.964 -0.783 -9.392 1.00 0.00 H new ATOM 0 HB3 CYS A 73 9.064 -2.234 -9.000 1.00 0.00 H new ATOM 0 HG CYS A 73 6.590 -1.226 -9.941 1.00 0.00 H new ATOM 1043 N GLY A 74 7.594 1.494 -8.083 1.00 0.00 N ATOM 1044 CA GLY A 74 7.476 2.939 -8.147 1.00 0.00 C ATOM 1045 C GLY A 74 7.711 3.479 -9.544 1.00 0.00 C ATOM 1046 O GLY A 74 8.258 4.568 -9.712 1.00 0.00 O ATOM 0 H GLY A 74 6.761 0.983 -8.374 1.00 0.00 H new ATOM 0 HA2 GLY A 74 6.483 3.235 -7.809 1.00 0.00 H new ATOM 0 HA3 GLY A 74 8.193 3.390 -7.461 1.00 0.00 H new ATOM 1050 N GLY A 75 7.297 2.714 -10.550 1.00 0.00 N ATOM 1051 CA GLY A 75 7.476 3.138 -11.926 1.00 0.00 C ATOM 1052 C GLY A 75 8.906 2.977 -12.401 1.00 0.00 C ATOM 1053 O GLY A 75 9.449 3.859 -13.067 1.00 0.00 O ATOM 0 H GLY A 75 6.841 1.809 -10.436 1.00 0.00 H new ATOM 0 HA2 GLY A 75 6.815 2.558 -12.570 1.00 0.00 H new ATOM 0 HA3 GLY A 75 7.180 4.183 -12.022 1.00 0.00 H new ATOM 1057 N ARG A 76 9.519 1.849 -12.057 1.00 0.00 N ATOM 1058 CA ARG A 76 10.896 1.577 -12.450 1.00 0.00 C ATOM 1059 C ARG A 76 11.011 0.212 -13.121 1.00 0.00 C ATOM 1060 O ARG A 76 11.787 0.032 -14.058 1.00 0.00 O ATOM 1061 CB ARG A 76 11.818 1.637 -11.231 1.00 0.00 C ATOM 1062 CG ARG A 76 13.207 1.076 -11.489 1.00 0.00 C ATOM 1063 CD ARG A 76 14.259 1.786 -10.651 1.00 0.00 C ATOM 1064 NE ARG A 76 14.658 3.061 -11.239 1.00 0.00 N ATOM 1065 CZ ARG A 76 15.575 3.176 -12.194 1.00 0.00 C ATOM 1066 NH1 ARG A 76 16.184 2.098 -12.666 1.00 0.00 N ATOM 1067 NH2 ARG A 76 15.884 4.373 -12.678 1.00 0.00 N ATOM 0 H ARG A 76 9.083 1.109 -11.507 1.00 0.00 H new ATOM 0 HA ARG A 76 11.200 2.341 -13.166 1.00 0.00 H new ATOM 0 HB2 ARG A 76 11.909 2.673 -10.905 1.00 0.00 H new ATOM 0 HB3 ARG A 76 11.359 1.084 -10.411 1.00 0.00 H new ATOM 0 HG2 ARG A 76 13.218 0.010 -11.262 1.00 0.00 H new ATOM 0 HG3 ARG A 76 13.452 1.179 -12.546 1.00 0.00 H new ATOM 0 HD2 ARG A 76 13.869 1.956 -9.647 1.00 0.00 H new ATOM 0 HD3 ARG A 76 15.134 1.144 -10.548 1.00 0.00 H new ATOM 0 HE ARG A 76 14.208 3.911 -10.898 1.00 0.00 H new ATOM 0 HH11 ARG A 76 15.949 1.177 -12.296 1.00 0.00 H new ATOM 0 HH12 ARG A 76 16.887 2.189 -13.399 1.00 0.00 H new ATOM 0 HH21 ARG A 76 15.418 5.205 -12.317 1.00 0.00 H new ATOM 0 HH22 ARG A 76 16.588 4.461 -13.411 1.00 0.00 H new ATOM 1081 N GLY A 77 10.231 -0.749 -12.634 1.00 0.00 N ATOM 1082 CA GLY A 77 10.261 -2.086 -13.197 1.00 0.00 C ATOM 1083 C GLY A 77 10.997 -3.072 -12.313 1.00 0.00 C ATOM 1084 O GLY A 77 10.949 -4.280 -12.544 1.00 0.00 O ATOM 0 H GLY A 77 9.579 -0.625 -11.860 1.00 0.00 H new ATOM 0 HA2 GLY A 77 9.240 -2.434 -13.352 1.00 0.00 H new ATOM 0 HA3 GLY A 77 10.739 -2.054 -14.176 1.00 0.00 H new ATOM 1088 N SER A 78 11.682 -2.557 -11.297 1.00 0.00 N ATOM 1089 CA SER A 78 12.436 -3.400 -10.377 1.00 0.00 C ATOM 1090 C SER A 78 12.387 -2.838 -8.960 1.00 0.00 C ATOM 1091 O SER A 78 12.152 -1.646 -8.761 1.00 0.00 O ATOM 1092 CB SER A 78 13.890 -3.522 -10.839 1.00 0.00 C ATOM 1093 OG SER A 78 13.962 -3.962 -12.184 1.00 0.00 O ATOM 0 H SER A 78 11.730 -1.559 -11.090 1.00 0.00 H new ATOM 0 HA SER A 78 11.979 -4.389 -10.373 1.00 0.00 H new ATOM 0 HB2 SER A 78 14.388 -2.557 -10.741 1.00 0.00 H new ATOM 0 HB3 SER A 78 14.422 -4.222 -10.195 1.00 0.00 H new ATOM 0 HG SER A 78 14.901 -4.030 -12.456 1.00 0.00 H new ATOM 1099 N ILE A 79 12.609 -3.706 -7.978 1.00 0.00 N ATOM 1100 CA ILE A 79 12.591 -3.297 -6.579 1.00 0.00 C ATOM 1101 C ILE A 79 13.992 -2.944 -6.092 1.00 0.00 C ATOM 1102 O ILE A 79 14.904 -3.770 -6.141 1.00 0.00 O ATOM 1103 CB ILE A 79 12.009 -4.401 -5.677 1.00 0.00 C ATOM 1104 CG1 ILE A 79 10.546 -4.668 -6.040 1.00 0.00 C ATOM 1105 CG2 ILE A 79 12.134 -4.010 -4.213 1.00 0.00 C ATOM 1106 CD1 ILE A 79 10.370 -5.743 -7.089 1.00 0.00 C ATOM 0 H ILE A 79 12.803 -4.696 -8.126 1.00 0.00 H new ATOM 0 HA ILE A 79 11.954 -2.415 -6.516 1.00 0.00 H new ATOM 0 HB ILE A 79 12.577 -5.317 -5.837 1.00 0.00 H new ATOM 0 HG12 ILE A 79 10.004 -4.958 -5.140 1.00 0.00 H new ATOM 0 HG13 ILE A 79 10.095 -3.743 -6.400 1.00 0.00 H new ATOM 0 HG21 ILE A 79 11.718 -4.801 -3.588 1.00 0.00 H new ATOM 0 HG22 ILE A 79 13.185 -3.865 -3.963 1.00 0.00 H new ATOM 0 HG23 ILE A 79 11.588 -3.083 -4.036 1.00 0.00 H new ATOM 0 HD11 ILE A 79 9.309 -5.879 -7.296 1.00 0.00 H new ATOM 0 HD12 ILE A 79 10.883 -5.446 -8.004 1.00 0.00 H new ATOM 0 HD13 ILE A 79 10.791 -6.680 -6.724 1.00 0.00 H new ATOM 1118 N ILE A 80 14.155 -1.713 -5.620 1.00 0.00 N ATOM 1119 CA ILE A 80 15.445 -1.252 -5.120 1.00 0.00 C ATOM 1120 C ILE A 80 15.616 -1.594 -3.644 1.00 0.00 C ATOM 1121 O ILE A 80 15.130 -0.876 -2.769 1.00 0.00 O ATOM 1122 CB ILE A 80 15.609 0.268 -5.306 1.00 0.00 C ATOM 1123 CG1 ILE A 80 15.735 0.612 -6.791 1.00 0.00 C ATOM 1124 CG2 ILE A 80 16.823 0.768 -4.536 1.00 0.00 C ATOM 1125 CD1 ILE A 80 15.566 2.086 -7.087 1.00 0.00 C ATOM 0 H ILE A 80 13.411 -1.017 -5.573 1.00 0.00 H new ATOM 0 HA ILE A 80 16.211 -1.766 -5.700 1.00 0.00 H new ATOM 0 HB ILE A 80 14.723 0.765 -4.912 1.00 0.00 H new ATOM 0 HG12 ILE A 80 16.712 0.288 -7.149 1.00 0.00 H new ATOM 0 HG13 ILE A 80 14.988 0.049 -7.351 1.00 0.00 H new ATOM 0 HG21 ILE A 80 16.926 1.844 -4.677 1.00 0.00 H new ATOM 0 HG22 ILE A 80 16.695 0.552 -3.475 1.00 0.00 H new ATOM 0 HG23 ILE A 80 17.719 0.267 -4.903 1.00 0.00 H new ATOM 0 HD11 ILE A 80 15.668 2.256 -8.159 1.00 0.00 H new ATOM 0 HD12 ILE A 80 14.579 2.412 -6.760 1.00 0.00 H new ATOM 0 HD13 ILE A 80 16.330 2.654 -6.556 1.00 0.00 H new ATOM 1137 N ILE A 81 16.313 -2.693 -3.374 1.00 0.00 N ATOM 1138 CA ILE A 81 16.551 -3.128 -2.003 1.00 0.00 C ATOM 1139 C ILE A 81 17.050 -1.975 -1.139 1.00 0.00 C ATOM 1140 O ILE A 81 16.677 -1.853 0.027 1.00 0.00 O ATOM 1141 CB ILE A 81 17.576 -4.277 -1.948 1.00 0.00 C ATOM 1142 CG1 ILE A 81 17.052 -5.493 -2.714 1.00 0.00 C ATOM 1143 CG2 ILE A 81 17.881 -4.644 -0.504 1.00 0.00 C ATOM 1144 CD1 ILE A 81 17.421 -5.489 -4.181 1.00 0.00 C ATOM 0 H ILE A 81 16.722 -3.298 -4.086 1.00 0.00 H new ATOM 0 HA ILE A 81 15.597 -3.483 -1.614 1.00 0.00 H new ATOM 0 HB ILE A 81 18.500 -3.944 -2.421 1.00 0.00 H new ATOM 0 HG12 ILE A 81 17.443 -6.399 -2.252 1.00 0.00 H new ATOM 0 HG13 ILE A 81 15.967 -5.531 -2.621 1.00 0.00 H new ATOM 0 HG21 ILE A 81 18.607 -5.457 -0.481 1.00 0.00 H new ATOM 0 HG22 ILE A 81 18.291 -3.777 0.013 1.00 0.00 H new ATOM 0 HG23 ILE A 81 16.964 -4.962 -0.008 1.00 0.00 H new ATOM 0 HD11 ILE A 81 17.016 -6.380 -4.660 1.00 0.00 H new ATOM 0 HD12 ILE A 81 17.007 -4.601 -4.658 1.00 0.00 H new ATOM 0 HD13 ILE A 81 18.506 -5.483 -4.283 1.00 0.00 H new ATOM 1156 N SER A 82 17.895 -1.129 -1.721 1.00 0.00 N ATOM 1157 CA SER A 82 18.447 0.014 -1.003 1.00 0.00 C ATOM 1158 C SER A 82 18.441 1.261 -1.882 1.00 0.00 C ATOM 1159 O SER A 82 19.203 1.379 -2.842 1.00 0.00 O ATOM 1160 CB SER A 82 19.872 -0.289 -0.538 1.00 0.00 C ATOM 1161 OG SER A 82 19.870 -0.939 0.721 1.00 0.00 O ATOM 0 H SER A 82 18.212 -1.214 -2.687 1.00 0.00 H new ATOM 0 HA SER A 82 17.820 0.202 -0.131 1.00 0.00 H new ATOM 0 HB2 SER A 82 20.372 -0.918 -1.275 1.00 0.00 H new ATOM 0 HB3 SER A 82 20.441 0.638 -0.471 1.00 0.00 H new ATOM 0 HG SER A 82 20.793 -1.123 0.995 1.00 0.00 H new ATOM 1167 N PRO A 83 17.560 2.216 -1.548 1.00 0.00 N ATOM 1168 CA PRO A 83 17.433 3.472 -2.293 1.00 0.00 C ATOM 1169 C PRO A 83 18.641 4.383 -2.103 1.00 0.00 C ATOM 1170 O PRO A 83 19.356 4.283 -1.106 1.00 0.00 O ATOM 1171 CB PRO A 83 16.179 4.114 -1.694 1.00 0.00 C ATOM 1172 CG PRO A 83 16.079 3.542 -0.322 1.00 0.00 C ATOM 1173 CD PRO A 83 16.620 2.142 -0.416 1.00 0.00 C ATOM 0 HA PRO A 83 17.370 3.304 -3.368 1.00 0.00 H new ATOM 0 HB2 PRO A 83 16.266 5.200 -1.665 1.00 0.00 H new ATOM 0 HB3 PRO A 83 15.294 3.881 -2.286 1.00 0.00 H new ATOM 0 HG2 PRO A 83 16.652 4.135 0.391 1.00 0.00 H new ATOM 0 HG3 PRO A 83 15.046 3.539 0.025 1.00 0.00 H new ATOM 0 HD2 PRO A 83 17.122 1.842 0.504 1.00 0.00 H new ATOM 0 HD3 PRO A 83 15.828 1.416 -0.598 1.00 0.00 H new ATOM 1181 N CYS A 84 18.862 5.272 -3.065 1.00 0.00 N ATOM 1182 CA CYS A 84 19.983 6.202 -3.005 1.00 0.00 C ATOM 1183 C CYS A 84 20.069 6.863 -1.632 1.00 0.00 C ATOM 1184 O CYS A 84 19.216 6.643 -0.771 1.00 0.00 O ATOM 1185 CB CYS A 84 19.844 7.272 -4.090 1.00 0.00 C ATOM 1186 SG CYS A 84 21.422 8.033 -4.590 1.00 0.00 S ATOM 0 H CYS A 84 18.279 5.368 -3.896 1.00 0.00 H new ATOM 0 HA CYS A 84 20.900 5.638 -3.175 1.00 0.00 H new ATOM 0 HB2 CYS A 84 19.374 6.826 -4.967 1.00 0.00 H new ATOM 0 HB3 CYS A 84 19.174 8.053 -3.731 1.00 0.00 H new ATOM 0 HG CYS A 84 22.289 7.101 -4.854 1.00 0.00 H new ATOM 1191 N VAL A 85 21.104 7.672 -1.434 1.00 0.00 N ATOM 1192 CA VAL A 85 21.301 8.366 -0.167 1.00 0.00 C ATOM 1193 C VAL A 85 21.370 9.875 -0.372 1.00 0.00 C ATOM 1194 O VAL A 85 21.381 10.643 0.590 1.00 0.00 O ATOM 1195 CB VAL A 85 22.588 7.895 0.536 1.00 0.00 C ATOM 1196 CG1 VAL A 85 22.549 6.393 0.772 1.00 0.00 C ATOM 1197 CG2 VAL A 85 23.812 8.284 -0.278 1.00 0.00 C ATOM 0 H VAL A 85 21.820 7.863 -2.135 1.00 0.00 H new ATOM 0 HA VAL A 85 20.444 8.127 0.462 1.00 0.00 H new ATOM 0 HB VAL A 85 22.653 8.389 1.506 1.00 0.00 H new ATOM 0 HG11 VAL A 85 23.467 6.079 1.269 1.00 0.00 H new ATOM 0 HG12 VAL A 85 21.693 6.145 1.400 1.00 0.00 H new ATOM 0 HG13 VAL A 85 22.460 5.877 -0.184 1.00 0.00 H new ATOM 0 HG21 VAL A 85 24.712 7.943 0.233 1.00 0.00 H new ATOM 0 HG22 VAL A 85 23.757 7.820 -1.263 1.00 0.00 H new ATOM 0 HG23 VAL A 85 23.846 9.368 -0.389 1.00 0.00 H new ATOM 1207 N VAL A 86 21.415 10.295 -1.632 1.00 0.00 N ATOM 1208 CA VAL A 86 21.481 11.713 -1.964 1.00 0.00 C ATOM 1209 C VAL A 86 20.157 12.205 -2.538 1.00 0.00 C ATOM 1210 O VAL A 86 19.697 13.301 -2.217 1.00 0.00 O ATOM 1211 CB VAL A 86 22.605 12.001 -2.977 1.00 0.00 C ATOM 1212 CG1 VAL A 86 23.946 11.528 -2.435 1.00 0.00 C ATOM 1213 CG2 VAL A 86 22.300 11.342 -4.313 1.00 0.00 C ATOM 0 H VAL A 86 21.407 9.673 -2.440 1.00 0.00 H new ATOM 0 HA VAL A 86 21.693 12.245 -1.037 1.00 0.00 H new ATOM 0 HB VAL A 86 22.662 13.078 -3.133 1.00 0.00 H new ATOM 0 HG11 VAL A 86 24.728 11.740 -3.164 1.00 0.00 H new ATOM 0 HG12 VAL A 86 24.167 12.050 -1.504 1.00 0.00 H new ATOM 0 HG13 VAL A 86 23.905 10.455 -2.248 1.00 0.00 H new ATOM 0 HG21 VAL A 86 23.105 11.556 -5.016 1.00 0.00 H new ATOM 0 HG22 VAL A 86 22.215 10.264 -4.176 1.00 0.00 H new ATOM 0 HG23 VAL A 86 21.361 11.733 -4.706 1.00 0.00 H new ATOM 1223 N CYS A 87 19.547 11.387 -3.390 1.00 0.00 N ATOM 1224 CA CYS A 87 18.275 11.738 -4.010 1.00 0.00 C ATOM 1225 C CYS A 87 17.157 10.828 -3.510 1.00 0.00 C ATOM 1226 O CYS A 87 16.030 10.884 -4.002 1.00 0.00 O ATOM 1227 CB CYS A 87 18.383 11.642 -5.533 1.00 0.00 C ATOM 1228 SG CYS A 87 18.394 9.936 -6.172 1.00 0.00 S ATOM 0 H CYS A 87 19.914 10.476 -3.667 1.00 0.00 H new ATOM 0 HA CYS A 87 18.035 12.765 -3.733 1.00 0.00 H new ATOM 0 HB2 CYS A 87 17.548 12.181 -5.980 1.00 0.00 H new ATOM 0 HB3 CYS A 87 19.295 12.145 -5.854 1.00 0.00 H new ATOM 0 HG CYS A 87 19.404 9.780 -6.976 1.00 0.00 H new ATOM 1233 N ARG A 88 17.478 9.990 -2.530 1.00 0.00 N ATOM 1234 CA ARG A 88 16.501 9.067 -1.964 1.00 0.00 C ATOM 1235 C ARG A 88 15.559 8.543 -3.043 1.00 0.00 C ATOM 1236 O ARG A 88 14.350 8.446 -2.833 1.00 0.00 O ATOM 1237 CB ARG A 88 15.697 9.756 -0.860 1.00 0.00 C ATOM 1238 CG ARG A 88 16.558 10.507 0.143 1.00 0.00 C ATOM 1239 CD ARG A 88 17.801 9.714 0.514 1.00 0.00 C ATOM 1240 NE ARG A 88 18.232 9.981 1.883 1.00 0.00 N ATOM 1241 CZ ARG A 88 17.729 9.363 2.946 1.00 0.00 C ATOM 1242 NH1 ARG A 88 16.782 8.447 2.797 1.00 0.00 N ATOM 1243 NH2 ARG A 88 18.173 9.660 4.160 1.00 0.00 N ATOM 0 H ARG A 88 18.406 9.931 -2.111 1.00 0.00 H new ATOM 0 HA ARG A 88 17.042 8.222 -1.537 1.00 0.00 H new ATOM 0 HB2 ARG A 88 14.993 10.453 -1.316 1.00 0.00 H new ATOM 0 HB3 ARG A 88 15.107 9.008 -0.331 1.00 0.00 H new ATOM 0 HG2 ARG A 88 16.851 11.470 -0.276 1.00 0.00 H new ATOM 0 HG3 ARG A 88 15.976 10.714 1.041 1.00 0.00 H new ATOM 0 HD2 ARG A 88 17.599 8.649 0.399 1.00 0.00 H new ATOM 0 HD3 ARG A 88 18.608 9.962 -0.175 1.00 0.00 H new ATOM 0 HE ARG A 88 18.959 10.681 2.032 1.00 0.00 H new ATOM 0 HH11 ARG A 88 16.438 8.216 1.865 1.00 0.00 H new ATOM 0 HH12 ARG A 88 16.397 7.974 3.614 1.00 0.00 H new ATOM 0 HH21 ARG A 88 18.902 10.364 4.278 1.00 0.00 H new ATOM 0 HH22 ARG A 88 17.786 9.185 4.975 1.00 0.00 H new ATOM 1257 N GLY A 89 16.121 8.207 -4.201 1.00 0.00 N ATOM 1258 CA GLY A 89 15.316 7.698 -5.296 1.00 0.00 C ATOM 1259 C GLY A 89 14.484 8.780 -5.956 1.00 0.00 C ATOM 1260 O GLY A 89 13.350 8.536 -6.367 1.00 0.00 O ATOM 0 H GLY A 89 17.119 8.278 -4.400 1.00 0.00 H new ATOM 0 HA2 GLY A 89 15.968 7.241 -6.040 1.00 0.00 H new ATOM 0 HA3 GLY A 89 14.657 6.913 -4.924 1.00 0.00 H new ATOM 1264 N ALA A 90 15.048 9.979 -6.056 1.00 0.00 N ATOM 1265 CA ALA A 90 14.351 11.102 -6.671 1.00 0.00 C ATOM 1266 C ALA A 90 14.761 11.270 -8.130 1.00 0.00 C ATOM 1267 O ALA A 90 13.984 11.757 -8.951 1.00 0.00 O ATOM 1268 CB ALA A 90 14.623 12.381 -5.893 1.00 0.00 C ATOM 0 H ALA A 90 15.986 10.198 -5.719 1.00 0.00 H new ATOM 0 HA ALA A 90 13.281 10.894 -6.644 1.00 0.00 H new ATOM 0 HB1 ALA A 90 14.097 13.212 -6.363 1.00 0.00 H new ATOM 0 HB2 ALA A 90 14.274 12.264 -4.867 1.00 0.00 H new ATOM 0 HB3 ALA A 90 15.694 12.585 -5.891 1.00 0.00 H new ATOM 1274 N GLY A 91 15.987 10.865 -8.446 1.00 0.00 N ATOM 1275 CA GLY A 91 16.479 10.981 -9.807 1.00 0.00 C ATOM 1276 C GLY A 91 17.162 12.309 -10.066 1.00 0.00 C ATOM 1277 O GLY A 91 17.776 12.503 -11.114 1.00 0.00 O ATOM 0 H GLY A 91 16.648 10.459 -7.784 1.00 0.00 H new ATOM 0 HA2 GLY A 91 17.180 10.171 -10.007 1.00 0.00 H new ATOM 0 HA3 GLY A 91 15.648 10.862 -10.502 1.00 0.00 H new ATOM 1281 N GLN A 92 17.053 13.225 -9.109 1.00 0.00 N ATOM 1282 CA GLN A 92 17.663 14.543 -9.241 1.00 0.00 C ATOM 1283 C GLN A 92 18.182 15.039 -7.896 1.00 0.00 C ATOM 1284 O GLN A 92 17.663 14.668 -6.844 1.00 0.00 O ATOM 1285 CB GLN A 92 16.654 15.541 -9.811 1.00 0.00 C ATOM 1286 CG GLN A 92 16.596 15.548 -11.330 1.00 0.00 C ATOM 1287 CD GLN A 92 15.320 16.167 -11.863 1.00 0.00 C ATOM 1288 OE1 GLN A 92 15.333 17.267 -12.416 1.00 0.00 O ATOM 1289 NE2 GLN A 92 14.206 15.462 -11.699 1.00 0.00 N ATOM 0 H GLN A 92 16.548 13.079 -8.235 1.00 0.00 H new ATOM 0 HA GLN A 92 18.506 14.458 -9.927 1.00 0.00 H new ATOM 0 HB2 GLN A 92 15.664 15.308 -9.419 1.00 0.00 H new ATOM 0 HB3 GLN A 92 16.908 16.542 -9.461 1.00 0.00 H new ATOM 0 HG2 GLN A 92 17.452 16.098 -11.720 1.00 0.00 H new ATOM 0 HG3 GLN A 92 16.680 14.525 -11.698 1.00 0.00 H new ATOM 0 HE21 GLN A 92 14.241 14.554 -11.235 1.00 0.00 H new ATOM 0 HE22 GLN A 92 13.316 15.828 -12.037 1.00 0.00 H new ATOM 1298 N ALA A 93 19.211 15.879 -7.938 1.00 0.00 N ATOM 1299 CA ALA A 93 19.800 16.428 -6.722 1.00 0.00 C ATOM 1300 C ALA A 93 20.200 17.886 -6.916 1.00 0.00 C ATOM 1301 O ALA A 93 20.057 18.441 -8.005 1.00 0.00 O ATOM 1302 CB ALA A 93 21.004 15.599 -6.299 1.00 0.00 C ATOM 0 H ALA A 93 19.654 16.194 -8.801 1.00 0.00 H new ATOM 0 HA ALA A 93 19.049 16.387 -5.933 1.00 0.00 H new ATOM 0 HB1 ALA A 93 21.434 16.020 -5.390 1.00 0.00 H new ATOM 0 HB2 ALA A 93 20.691 14.572 -6.111 1.00 0.00 H new ATOM 0 HB3 ALA A 93 21.751 15.611 -7.093 1.00 0.00 H new ATOM 1308 N LYS A 94 20.703 18.503 -5.852 1.00 0.00 N ATOM 1309 CA LYS A 94 21.125 19.898 -5.903 1.00 0.00 C ATOM 1310 C LYS A 94 22.577 20.010 -6.356 1.00 0.00 C ATOM 1311 O LYS A 94 23.490 20.068 -5.532 1.00 0.00 O ATOM 1312 CB LYS A 94 20.955 20.555 -4.532 1.00 0.00 C ATOM 1313 CG LYS A 94 20.750 22.059 -4.599 1.00 0.00 C ATOM 1314 CD LYS A 94 20.125 22.594 -3.322 1.00 0.00 C ATOM 1315 CE LYS A 94 21.058 22.425 -2.132 1.00 0.00 C ATOM 1316 NZ LYS A 94 22.226 23.346 -2.209 1.00 0.00 N ATOM 0 H LYS A 94 20.828 18.058 -4.943 1.00 0.00 H new ATOM 0 HA LYS A 94 20.496 20.416 -6.627 1.00 0.00 H new ATOM 0 HB2 LYS A 94 20.103 20.103 -4.025 1.00 0.00 H new ATOM 0 HB3 LYS A 94 21.836 20.343 -3.925 1.00 0.00 H new ATOM 0 HG2 LYS A 94 21.708 22.550 -4.770 1.00 0.00 H new ATOM 0 HG3 LYS A 94 20.111 22.303 -5.448 1.00 0.00 H new ATOM 0 HD2 LYS A 94 19.882 23.649 -3.449 1.00 0.00 H new ATOM 0 HD3 LYS A 94 19.188 22.072 -3.128 1.00 0.00 H new ATOM 0 HE2 LYS A 94 20.508 22.612 -1.210 1.00 0.00 H new ATOM 0 HE3 LYS A 94 21.410 21.394 -2.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 94 22.764 23.299 -1.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 94 22.839 23.064 -3.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 94 21.891 24.319 -2.360 1.00 0.00 H new