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 140:sc= 0.594 USER MOD Set 1.2: A 34 CYS SG : rot -64:sc= 1.01 USER MOD Set 1.3: A 84 CYS SG : rot 171:sc= 0.0346 USER MOD Set 1.4: A 87 CYS SG : rot -127:sc= 1.89 USER MOD Set 2.1: A 48 CYS SG : rot -176:sc= -1.26 USER MOD Set 2.2: A 51 CYS SG : rot -117:sc= 0.99 USER MOD Set 2.3: A 70 CYS SG : rot 129:sc= -3.2! USER MOD Set 2.4: A 73 CYS SG : rot -54:sc= 2.19 USER MOD Single : A 28 MET CE :methyl 163:sc= -1.88 (180deg=-3.13!) 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=-0.00769 K(o=-0.0077,f=-1.2) USER MOD Single : A 43 THR OG1 : rot 160:sc= -0.992 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 HIS : no HD1:sc= -3.12! C(o=-3.1!,f=-3.9!) USER MOD Single : A 49 HIS : no HD1:sc= -0.198 X(o=-0.2,f=0) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot -84:sc= -0.0796 USER MOD Single : A 56 MET CE :methyl -160:sc= -0.175 (180deg=-1.49) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -0.0452 X(o=-0.045,f=-0.045) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl -101:sc= -3 (180deg=-4.1!) USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot 180:sc= 0.064 USER MOD Single : A 78 SER OG : rot 180:sc= -0.208 USER MOD Single : A 82 SER OG : rot 140:sc= -0.867 USER MOD Single : A 92 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 94 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0707) USER MOD ----------------------------------------------------------------- ATOM 381 N MET A 28 18.778 22.486 -10.010 1.00 0.00 N ATOM 382 CA MET A 28 18.366 21.092 -9.889 1.00 0.00 C ATOM 383 C MET A 28 18.779 20.294 -11.122 1.00 0.00 C ATOM 384 O MET A 28 18.272 20.525 -12.220 1.00 0.00 O ATOM 385 CB MET A 28 16.852 21.000 -9.692 1.00 0.00 C ATOM 386 CG MET A 28 16.390 21.451 -8.315 1.00 0.00 C ATOM 387 SD MET A 28 16.296 20.091 -7.135 1.00 0.00 S ATOM 388 CE MET A 28 18.034 19.734 -6.891 1.00 0.00 C ATOM 0 HA MET A 28 18.865 20.667 -9.018 1.00 0.00 H new ATOM 0 HB2 MET A 28 16.358 21.608 -10.449 1.00 0.00 H new ATOM 0 HB3 MET A 28 16.535 19.970 -9.853 1.00 0.00 H new ATOM 0 HG2 MET A 28 17.076 22.209 -7.936 1.00 0.00 H new ATOM 0 HG3 MET A 28 15.410 21.921 -8.401 1.00 0.00 H new ATOM 0 HE1 MET A 28 18.160 19.141 -5.985 1.00 0.00 H new ATOM 0 HE2 MET A 28 18.414 19.175 -7.746 1.00 0.00 H new ATOM 0 HE3 MET A 28 18.587 20.668 -6.793 1.00 0.00 H new ATOM 398 N ASP A 29 19.701 19.357 -10.933 1.00 0.00 N ATOM 399 CA ASP A 29 20.181 18.525 -12.030 1.00 0.00 C ATOM 400 C ASP A 29 19.997 17.045 -11.711 1.00 0.00 C ATOM 401 O ASP A 29 19.461 16.687 -10.661 1.00 0.00 O ATOM 402 CB ASP A 29 21.655 18.818 -12.314 1.00 0.00 C ATOM 403 CG ASP A 29 22.058 18.447 -13.727 1.00 0.00 C ATOM 404 OD1 ASP A 29 21.403 18.925 -14.677 1.00 0.00 O ATOM 405 OD2 ASP A 29 23.029 17.678 -13.884 1.00 0.00 O ATOM 0 H ASP A 29 20.131 19.154 -10.031 1.00 0.00 H new ATOM 0 HA ASP A 29 19.594 18.763 -12.917 1.00 0.00 H new ATOM 0 HB2 ASP A 29 21.850 19.878 -12.150 1.00 0.00 H new ATOM 0 HB3 ASP A 29 22.275 18.267 -11.606 1.00 0.00 H new ATOM 410 N THR A 30 20.444 16.187 -12.623 1.00 0.00 N ATOM 411 CA THR A 30 20.326 14.746 -12.440 1.00 0.00 C ATOM 412 C THR A 30 21.359 14.233 -11.443 1.00 0.00 C ATOM 413 O THR A 30 22.520 14.643 -11.469 1.00 0.00 O ATOM 414 CB THR A 30 20.498 13.994 -13.774 1.00 0.00 C ATOM 415 OG1 THR A 30 19.477 14.392 -14.695 1.00 0.00 O ATOM 416 CG2 THR A 30 20.437 12.490 -13.558 1.00 0.00 C ATOM 0 H THR A 30 20.891 16.466 -13.496 1.00 0.00 H new ATOM 0 HA THR A 30 19.325 14.557 -12.052 1.00 0.00 H new ATOM 0 HB THR A 30 21.475 14.246 -14.186 1.00 0.00 H new ATOM 0 HG1 THR A 30 19.594 13.911 -15.541 1.00 0.00 H new ATOM 0 HG21 THR A 30 20.561 11.980 -14.513 1.00 0.00 H new ATOM 0 HG22 THR A 30 21.234 12.187 -12.879 1.00 0.00 H new ATOM 0 HG23 THR A 30 19.472 12.223 -13.127 1.00 0.00 H new ATOM 424 N CYS A 31 20.930 13.332 -10.566 1.00 0.00 N ATOM 425 CA CYS A 31 21.818 12.761 -9.560 1.00 0.00 C ATOM 426 C CYS A 31 23.107 12.251 -10.198 1.00 0.00 C ATOM 427 O CYS A 31 23.116 11.840 -11.358 1.00 0.00 O ATOM 428 CB CYS A 31 21.116 11.621 -8.819 1.00 0.00 C ATOM 429 SG CYS A 31 22.091 10.911 -7.453 1.00 0.00 S ATOM 0 H CYS A 31 19.973 12.981 -10.531 1.00 0.00 H new ATOM 0 HA CYS A 31 22.073 13.546 -8.848 1.00 0.00 H new ATOM 0 HB2 CYS A 31 20.169 11.988 -8.423 1.00 0.00 H new ATOM 0 HB3 CYS A 31 20.879 10.831 -9.531 1.00 0.00 H new ATOM 0 HG CYS A 31 21.308 10.661 -6.445 1.00 0.00 H new ATOM 434 N GLU A 32 24.192 12.280 -9.431 1.00 0.00 N ATOM 435 CA GLU A 32 25.486 11.821 -9.922 1.00 0.00 C ATOM 436 C GLU A 32 25.844 10.463 -9.324 1.00 0.00 C ATOM 437 O GLU A 32 26.506 9.646 -9.965 1.00 0.00 O ATOM 438 CB GLU A 32 26.575 12.842 -9.586 1.00 0.00 C ATOM 439 CG GLU A 32 26.846 12.976 -8.097 1.00 0.00 C ATOM 440 CD GLU A 32 28.139 13.711 -7.803 1.00 0.00 C ATOM 441 OE1 GLU A 32 28.490 14.627 -8.575 1.00 0.00 O ATOM 442 OE2 GLU A 32 28.799 13.371 -6.799 1.00 0.00 O ATOM 0 H GLU A 32 24.201 12.616 -8.468 1.00 0.00 H new ATOM 0 HA GLU A 32 25.419 11.715 -11.005 1.00 0.00 H new ATOM 0 HB2 GLU A 32 27.498 12.555 -10.090 1.00 0.00 H new ATOM 0 HB3 GLU A 32 26.284 13.815 -9.983 1.00 0.00 H new ATOM 0 HG2 GLU A 32 26.017 13.505 -7.627 1.00 0.00 H new ATOM 0 HG3 GLU A 32 26.887 11.984 -7.648 1.00 0.00 H new ATOM 449 N ARG A 33 25.403 10.230 -8.093 1.00 0.00 N ATOM 450 CA ARG A 33 25.678 8.973 -7.407 1.00 0.00 C ATOM 451 C ARG A 33 24.982 7.809 -8.107 1.00 0.00 C ATOM 452 O ARG A 33 25.579 6.754 -8.320 1.00 0.00 O ATOM 453 CB ARG A 33 25.221 9.053 -5.949 1.00 0.00 C ATOM 454 CG ARG A 33 25.993 8.131 -5.019 1.00 0.00 C ATOM 455 CD ARG A 33 25.371 8.092 -3.632 1.00 0.00 C ATOM 456 NE ARG A 33 26.032 7.122 -2.762 1.00 0.00 N ATOM 457 CZ ARG A 33 27.137 7.386 -2.074 1.00 0.00 C ATOM 458 NH1 ARG A 33 27.701 8.583 -2.152 1.00 0.00 N ATOM 459 NH2 ARG A 33 27.679 6.451 -1.304 1.00 0.00 N ATOM 0 H ARG A 33 24.853 10.895 -7.549 1.00 0.00 H new ATOM 0 HA ARG A 33 26.754 8.800 -7.434 1.00 0.00 H new ATOM 0 HB2 ARG A 33 25.327 10.080 -5.599 1.00 0.00 H new ATOM 0 HB3 ARG A 33 24.161 8.806 -5.895 1.00 0.00 H new ATOM 0 HG2 ARG A 33 26.015 7.125 -5.438 1.00 0.00 H new ATOM 0 HG3 ARG A 33 27.027 8.468 -4.946 1.00 0.00 H new ATOM 0 HD2 ARG A 33 25.429 9.082 -3.181 1.00 0.00 H new ATOM 0 HD3 ARG A 33 24.313 7.842 -3.716 1.00 0.00 H new ATOM 0 HE ARG A 33 25.623 6.192 -2.678 1.00 0.00 H new ATOM 0 HH11 ARG A 33 27.286 9.305 -2.742 1.00 0.00 H new ATOM 0 HH12 ARG A 33 28.550 8.782 -1.622 1.00 0.00 H new ATOM 0 HH21 ARG A 33 27.247 5.529 -1.240 1.00 0.00 H new ATOM 0 HH22 ARG A 33 28.528 6.654 -0.776 1.00 0.00 H new ATOM 473 N CYS A 34 23.717 8.009 -8.460 1.00 0.00 N ATOM 474 CA CYS A 34 22.939 6.977 -9.135 1.00 0.00 C ATOM 475 C CYS A 34 22.827 7.268 -10.628 1.00 0.00 C ATOM 476 O CYS A 34 22.367 6.430 -11.402 1.00 0.00 O ATOM 477 CB CYS A 34 21.543 6.877 -8.518 1.00 0.00 C ATOM 478 SG CYS A 34 20.534 8.382 -8.712 1.00 0.00 S ATOM 0 H CYS A 34 23.208 8.877 -8.290 1.00 0.00 H new ATOM 0 HA CYS A 34 23.456 6.026 -9.007 1.00 0.00 H new ATOM 0 HB2 CYS A 34 21.016 6.038 -8.972 1.00 0.00 H new ATOM 0 HB3 CYS A 34 21.642 6.653 -7.456 1.00 0.00 H new ATOM 0 HG CYS A 34 21.095 9.366 -8.074 1.00 0.00 H new ATOM 483 N ASN A 35 23.253 8.463 -11.026 1.00 0.00 N ATOM 484 CA ASN A 35 23.201 8.866 -12.426 1.00 0.00 C ATOM 485 C ASN A 35 21.761 8.903 -12.929 1.00 0.00 C ATOM 486 O ASN A 35 21.469 8.467 -14.042 1.00 0.00 O ATOM 487 CB ASN A 35 24.028 7.907 -13.286 1.00 0.00 C ATOM 488 CG ASN A 35 25.520 8.090 -13.083 1.00 0.00 C ATOM 489 OD1 ASN A 35 26.133 8.983 -13.669 1.00 0.00 O ATOM 490 ND2 ASN A 35 26.112 7.243 -12.249 1.00 0.00 N ATOM 0 H ASN A 35 23.638 9.169 -10.398 1.00 0.00 H new ATOM 0 HA ASN A 35 23.621 9.869 -12.505 1.00 0.00 H new ATOM 0 HB2 ASN A 35 23.755 6.880 -13.046 1.00 0.00 H new ATOM 0 HB3 ASN A 35 23.785 8.064 -14.337 1.00 0.00 H new ATOM 0 HD21 ASN A 35 27.114 7.317 -12.072 1.00 0.00 H new ATOM 0 HD22 ASN A 35 25.565 6.518 -11.785 1.00 0.00 H new ATOM 497 N GLY A 36 20.863 9.427 -12.099 1.00 0.00 N ATOM 498 CA GLY A 36 19.465 9.511 -12.477 1.00 0.00 C ATOM 499 C GLY A 36 18.794 8.153 -12.524 1.00 0.00 C ATOM 500 O GLY A 36 17.898 7.922 -13.336 1.00 0.00 O ATOM 0 H GLY A 36 21.079 9.794 -11.172 1.00 0.00 H new ATOM 0 HA2 GLY A 36 18.938 10.149 -11.768 1.00 0.00 H new ATOM 0 HA3 GLY A 36 19.384 9.987 -13.454 1.00 0.00 H new ATOM 504 N LYS A 37 19.228 7.249 -11.652 1.00 0.00 N ATOM 505 CA LYS A 37 18.665 5.906 -11.596 1.00 0.00 C ATOM 506 C LYS A 37 17.715 5.763 -10.412 1.00 0.00 C ATOM 507 O LYS A 37 16.556 5.383 -10.575 1.00 0.00 O ATOM 508 CB LYS A 37 19.783 4.866 -11.496 1.00 0.00 C ATOM 509 CG LYS A 37 20.552 4.673 -12.791 1.00 0.00 C ATOM 510 CD LYS A 37 19.797 3.779 -13.761 1.00 0.00 C ATOM 511 CE LYS A 37 19.885 2.316 -13.355 1.00 0.00 C ATOM 512 NZ LYS A 37 21.152 1.687 -13.820 1.00 0.00 N ATOM 0 H LYS A 37 19.969 7.423 -10.973 1.00 0.00 H new ATOM 0 HA LYS A 37 18.101 5.737 -12.513 1.00 0.00 H new ATOM 0 HB2 LYS A 37 20.478 5.166 -10.712 1.00 0.00 H new ATOM 0 HB3 LYS A 37 19.353 3.911 -11.193 1.00 0.00 H new ATOM 0 HG2 LYS A 37 20.734 5.642 -13.255 1.00 0.00 H new ATOM 0 HG3 LYS A 37 21.526 4.235 -12.575 1.00 0.00 H new ATOM 0 HD2 LYS A 37 18.751 4.084 -13.800 1.00 0.00 H new ATOM 0 HD3 LYS A 37 20.204 3.904 -14.765 1.00 0.00 H new ATOM 0 HE2 LYS A 37 19.816 2.235 -12.270 1.00 0.00 H new ATOM 0 HE3 LYS A 37 19.036 1.772 -13.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 21.174 0.690 -13.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 21.206 1.741 -14.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 21.962 2.190 -13.404 1.00 0.00 H new ATOM 526 N GLY A 38 18.213 6.071 -9.218 1.00 0.00 N ATOM 527 CA GLY A 38 17.395 5.972 -8.024 1.00 0.00 C ATOM 528 C GLY A 38 17.831 4.841 -7.114 1.00 0.00 C ATOM 529 O GLY A 38 17.096 4.442 -6.212 1.00 0.00 O ATOM 0 H GLY A 38 19.169 6.387 -9.057 1.00 0.00 H new ATOM 0 HA2 GLY A 38 17.442 6.913 -7.476 1.00 0.00 H new ATOM 0 HA3 GLY A 38 16.354 5.822 -8.312 1.00 0.00 H new ATOM 533 N ASN A 39 19.031 4.321 -7.353 1.00 0.00 N ATOM 534 CA ASN A 39 19.564 3.227 -6.549 1.00 0.00 C ATOM 535 C ASN A 39 21.046 3.438 -6.258 1.00 0.00 C ATOM 536 O ASN A 39 21.740 4.136 -6.996 1.00 0.00 O ATOM 537 CB ASN A 39 19.358 1.892 -7.267 1.00 0.00 C ATOM 538 CG ASN A 39 20.322 1.703 -8.423 1.00 0.00 C ATOM 539 OD1 ASN A 39 20.395 2.535 -9.327 1.00 0.00 O ATOM 540 ND2 ASN A 39 21.067 0.604 -8.398 1.00 0.00 N ATOM 0 H ASN A 39 19.652 4.640 -8.097 1.00 0.00 H new ATOM 0 HA ASN A 39 19.025 3.209 -5.602 1.00 0.00 H new ATOM 0 HB2 ASN A 39 19.484 1.076 -6.555 1.00 0.00 H new ATOM 0 HB3 ASN A 39 18.335 1.836 -7.638 1.00 0.00 H new ATOM 0 HD21 ASN A 39 21.733 0.422 -9.149 1.00 0.00 H new ATOM 0 HD22 ASN A 39 20.973 -0.059 -7.628 1.00 0.00 H new ATOM 547 N GLU A 40 21.524 2.828 -5.177 1.00 0.00 N ATOM 548 CA GLU A 40 22.925 2.949 -4.789 1.00 0.00 C ATOM 549 C GLU A 40 23.838 2.346 -5.852 1.00 0.00 C ATOM 550 O GLU A 40 23.557 1.293 -6.424 1.00 0.00 O ATOM 551 CB GLU A 40 23.165 2.261 -3.444 1.00 0.00 C ATOM 552 CG GLU A 40 22.743 3.098 -2.248 1.00 0.00 C ATOM 553 CD GLU A 40 23.703 4.237 -1.965 1.00 0.00 C ATOM 554 OE1 GLU A 40 24.805 3.967 -1.443 1.00 0.00 O ATOM 555 OE2 GLU A 40 23.352 5.397 -2.264 1.00 0.00 O ATOM 0 H GLU A 40 20.962 2.246 -4.555 1.00 0.00 H new ATOM 0 HA GLU A 40 23.159 4.009 -4.694 1.00 0.00 H new ATOM 0 HB2 GLU A 40 22.621 1.317 -3.426 1.00 0.00 H new ATOM 0 HB3 GLU A 40 24.224 2.020 -3.353 1.00 0.00 H new ATOM 0 HG2 GLU A 40 21.747 3.503 -2.426 1.00 0.00 H new ATOM 0 HG3 GLU A 40 22.674 2.459 -1.368 1.00 0.00 H new ATOM 562 N PRO A 41 24.960 3.030 -6.125 1.00 0.00 N ATOM 563 CA PRO A 41 25.938 2.581 -7.120 1.00 0.00 C ATOM 564 C PRO A 41 26.691 1.333 -6.671 1.00 0.00 C ATOM 565 O PRO A 41 27.731 0.989 -7.231 1.00 0.00 O ATOM 566 CB PRO A 41 26.895 3.770 -7.237 1.00 0.00 C ATOM 567 CG PRO A 41 26.782 4.477 -5.931 1.00 0.00 C ATOM 568 CD PRO A 41 25.359 4.293 -5.482 1.00 0.00 C ATOM 0 HA PRO A 41 25.464 2.303 -8.061 1.00 0.00 H new ATOM 0 HB2 PRO A 41 27.917 3.439 -7.421 1.00 0.00 H new ATOM 0 HB3 PRO A 41 26.617 4.422 -8.065 1.00 0.00 H new ATOM 0 HG2 PRO A 41 27.478 4.063 -5.202 1.00 0.00 H new ATOM 0 HG3 PRO A 41 27.024 5.534 -6.038 1.00 0.00 H new ATOM 0 HD2 PRO A 41 25.285 4.232 -4.396 1.00 0.00 H new ATOM 0 HD3 PRO A 41 24.727 5.123 -5.799 1.00 0.00 H new ATOM 576 N GLY A 42 26.157 0.658 -5.657 1.00 0.00 N ATOM 577 CA GLY A 42 26.792 -0.545 -5.151 1.00 0.00 C ATOM 578 C GLY A 42 25.829 -1.432 -4.388 1.00 0.00 C ATOM 579 O GLY A 42 26.181 -1.999 -3.353 1.00 0.00 O ATOM 0 H GLY A 42 25.297 0.923 -5.177 1.00 0.00 H new ATOM 0 HA2 GLY A 42 27.216 -1.106 -5.984 1.00 0.00 H new ATOM 0 HA3 GLY A 42 27.620 -0.268 -4.499 1.00 0.00 H new ATOM 583 N THR A 43 24.607 -1.552 -4.898 1.00 0.00 N ATOM 584 CA THR A 43 23.589 -2.374 -4.256 1.00 0.00 C ATOM 585 C THR A 43 22.912 -3.296 -5.263 1.00 0.00 C ATOM 586 O THR A 43 23.266 -3.313 -6.442 1.00 0.00 O ATOM 587 CB THR A 43 22.517 -1.506 -3.570 1.00 0.00 C ATOM 588 OG1 THR A 43 22.003 -0.540 -4.495 1.00 0.00 O ATOM 589 CG2 THR A 43 23.092 -0.796 -2.354 1.00 0.00 C ATOM 0 H THR A 43 24.299 -1.090 -5.754 1.00 0.00 H new ATOM 0 HA THR A 43 24.097 -2.975 -3.502 1.00 0.00 H new ATOM 0 HB THR A 43 21.709 -2.159 -3.241 1.00 0.00 H new ATOM 0 HG1 THR A 43 21.132 -0.218 -4.181 1.00 0.00 H new ATOM 0 HG21 THR A 43 22.316 -0.189 -1.886 1.00 0.00 H new ATOM 0 HG22 THR A 43 23.455 -1.535 -1.639 1.00 0.00 H new ATOM 0 HG23 THR A 43 23.917 -0.155 -2.664 1.00 0.00 H new ATOM 597 N LYS A 44 21.934 -4.063 -4.792 1.00 0.00 N ATOM 598 CA LYS A 44 21.205 -4.988 -5.651 1.00 0.00 C ATOM 599 C LYS A 44 19.747 -4.563 -5.794 1.00 0.00 C ATOM 600 O LYS A 44 19.199 -3.885 -4.925 1.00 0.00 O ATOM 601 CB LYS A 44 21.280 -6.409 -5.086 1.00 0.00 C ATOM 602 CG LYS A 44 22.668 -7.021 -5.162 1.00 0.00 C ATOM 603 CD LYS A 44 23.498 -6.677 -3.937 1.00 0.00 C ATOM 604 CE LYS A 44 24.782 -7.490 -3.886 1.00 0.00 C ATOM 605 NZ LYS A 44 25.738 -6.955 -2.878 1.00 0.00 N ATOM 0 H LYS A 44 21.628 -4.062 -3.819 1.00 0.00 H new ATOM 0 HA LYS A 44 21.669 -4.971 -6.637 1.00 0.00 H new ATOM 0 HB2 LYS A 44 20.955 -6.395 -4.046 1.00 0.00 H new ATOM 0 HB3 LYS A 44 20.581 -7.045 -5.630 1.00 0.00 H new ATOM 0 HG2 LYS A 44 22.584 -8.104 -5.253 1.00 0.00 H new ATOM 0 HG3 LYS A 44 23.175 -6.664 -6.058 1.00 0.00 H new ATOM 0 HD2 LYS A 44 23.740 -5.614 -3.947 1.00 0.00 H new ATOM 0 HD3 LYS A 44 22.913 -6.863 -3.036 1.00 0.00 H new ATOM 0 HE2 LYS A 44 24.546 -8.527 -3.648 1.00 0.00 H new ATOM 0 HE3 LYS A 44 25.252 -7.488 -4.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 26.600 -7.537 -2.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 25.984 -5.974 -3.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 25.299 -6.980 -1.935 1.00 0.00 H new ATOM 619 N VAL A 45 19.123 -4.968 -6.896 1.00 0.00 N ATOM 620 CA VAL A 45 17.728 -4.631 -7.151 1.00 0.00 C ATOM 621 C VAL A 45 17.022 -5.749 -7.910 1.00 0.00 C ATOM 622 O VAL A 45 17.604 -6.373 -8.797 1.00 0.00 O ATOM 623 CB VAL A 45 17.604 -3.323 -7.955 1.00 0.00 C ATOM 624 CG1 VAL A 45 18.604 -3.303 -9.101 1.00 0.00 C ATOM 625 CG2 VAL A 45 16.184 -3.148 -8.473 1.00 0.00 C ATOM 0 H VAL A 45 19.562 -5.530 -7.626 1.00 0.00 H new ATOM 0 HA VAL A 45 17.252 -4.498 -6.179 1.00 0.00 H new ATOM 0 HB VAL A 45 17.830 -2.488 -7.292 1.00 0.00 H new ATOM 0 HG11 VAL A 45 18.501 -2.371 -9.657 1.00 0.00 H new ATOM 0 HG12 VAL A 45 19.616 -3.378 -8.702 1.00 0.00 H new ATOM 0 HG13 VAL A 45 18.413 -4.145 -9.766 1.00 0.00 H new ATOM 0 HG21 VAL A 45 16.115 -2.219 -9.039 1.00 0.00 H new ATOM 0 HG22 VAL A 45 15.927 -3.987 -9.120 1.00 0.00 H new ATOM 0 HG23 VAL A 45 15.492 -3.113 -7.632 1.00 0.00 H new ATOM 635 N GLN A 46 15.765 -5.996 -7.555 1.00 0.00 N ATOM 636 CA GLN A 46 14.981 -7.040 -8.203 1.00 0.00 C ATOM 637 C GLN A 46 13.923 -6.436 -9.121 1.00 0.00 C ATOM 638 O GLN A 46 13.515 -5.288 -8.943 1.00 0.00 O ATOM 639 CB GLN A 46 14.314 -7.932 -7.154 1.00 0.00 C ATOM 640 CG GLN A 46 15.267 -8.421 -6.076 1.00 0.00 C ATOM 641 CD GLN A 46 14.904 -9.797 -5.556 1.00 0.00 C ATOM 642 OE1 GLN A 46 15.684 -10.743 -5.671 1.00 0.00 O ATOM 643 NE2 GLN A 46 13.714 -9.918 -4.980 1.00 0.00 N ATOM 0 H GLN A 46 15.269 -5.488 -6.823 1.00 0.00 H new ATOM 0 HA GLN A 46 15.657 -7.645 -8.807 1.00 0.00 H new ATOM 0 HB2 GLN A 46 13.500 -7.380 -6.684 1.00 0.00 H new ATOM 0 HB3 GLN A 46 13.869 -8.794 -7.652 1.00 0.00 H new ATOM 0 HG2 GLN A 46 16.281 -8.444 -6.476 1.00 0.00 H new ATOM 0 HG3 GLN A 46 15.267 -7.712 -5.248 1.00 0.00 H new ATOM 0 HE21 GLN A 46 13.099 -9.108 -4.906 1.00 0.00 H new ATOM 0 HE22 GLN A 46 13.415 -10.821 -4.612 1.00 0.00 H new ATOM 652 N HIS A 47 13.483 -7.216 -10.103 1.00 0.00 N ATOM 653 CA HIS A 47 12.471 -6.758 -11.049 1.00 0.00 C ATOM 654 C HIS A 47 11.085 -6.771 -10.412 1.00 0.00 C ATOM 655 O HIS A 47 10.774 -7.638 -9.595 1.00 0.00 O ATOM 656 CB HIS A 47 12.478 -7.636 -12.301 1.00 0.00 C ATOM 657 CG HIS A 47 11.322 -7.380 -13.218 1.00 0.00 C ATOM 658 ND1 HIS A 47 11.339 -6.410 -14.198 1.00 0.00 N ATOM 659 CD2 HIS A 47 10.110 -7.976 -13.301 1.00 0.00 C ATOM 660 CE1 HIS A 47 10.186 -6.419 -14.843 1.00 0.00 C ATOM 661 NE2 HIS A 47 9.423 -7.361 -14.319 1.00 0.00 N ATOM 0 H HIS A 47 13.811 -8.168 -10.265 1.00 0.00 H new ATOM 0 HA HIS A 47 12.712 -5.733 -11.332 1.00 0.00 H new ATOM 0 HB2 HIS A 47 13.407 -7.470 -12.846 1.00 0.00 H new ATOM 0 HB3 HIS A 47 12.468 -8.684 -12.000 1.00 0.00 H new ATOM 0 HD2 HIS A 47 9.750 -8.785 -12.682 1.00 0.00 H new ATOM 0 HE1 HIS A 47 9.914 -5.767 -15.660 1.00 0.00 H new ATOM 0 HE2 HIS A 47 8.477 -7.594 -14.621 1.00 0.00 H new ATOM 669 N CYS A 48 10.257 -5.803 -10.789 1.00 0.00 N ATOM 670 CA CYS A 48 8.904 -5.702 -10.254 1.00 0.00 C ATOM 671 C CYS A 48 7.900 -6.378 -11.183 1.00 0.00 C ATOM 672 O CYS A 48 8.107 -6.446 -12.395 1.00 0.00 O ATOM 673 CB CYS A 48 8.522 -4.234 -10.053 1.00 0.00 C ATOM 674 SG CYS A 48 6.835 -3.987 -9.411 1.00 0.00 S ATOM 0 H CYS A 48 10.499 -5.077 -11.463 1.00 0.00 H new ATOM 0 HA CYS A 48 8.881 -6.212 -9.291 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.232 -3.776 -9.365 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.618 -3.711 -11.005 1.00 0.00 H new ATOM 0 HG CYS A 48 6.573 -2.715 -9.358 1.00 0.00 H new ATOM 679 N HIS A 49 6.811 -6.877 -10.605 1.00 0.00 N ATOM 680 CA HIS A 49 5.774 -7.547 -11.381 1.00 0.00 C ATOM 681 C HIS A 49 4.523 -6.680 -11.479 1.00 0.00 C ATOM 682 O HIS A 49 3.870 -6.629 -12.522 1.00 0.00 O ATOM 683 CB HIS A 49 5.426 -8.895 -10.749 1.00 0.00 C ATOM 684 CG HIS A 49 4.240 -9.562 -11.375 1.00 0.00 C ATOM 685 ND1 HIS A 49 3.301 -10.265 -10.649 1.00 0.00 N ATOM 686 CD2 HIS A 49 3.842 -9.629 -12.667 1.00 0.00 C ATOM 687 CE1 HIS A 49 2.378 -10.737 -11.468 1.00 0.00 C ATOM 688 NE2 HIS A 49 2.682 -10.365 -12.698 1.00 0.00 N ATOM 0 H HIS A 49 6.625 -6.830 -9.603 1.00 0.00 H new ATOM 0 HA HIS A 49 6.158 -7.714 -12.387 1.00 0.00 H new ATOM 0 HB2 HIS A 49 6.288 -9.557 -10.828 1.00 0.00 H new ATOM 0 HB3 HIS A 49 5.232 -8.749 -9.686 1.00 0.00 H new ATOM 0 HD2 HIS A 49 4.343 -9.186 -13.515 1.00 0.00 H new ATOM 0 HE1 HIS A 49 1.520 -11.327 -11.180 1.00 0.00 H new ATOM 0 HE2 HIS A 49 2.143 -10.588 -13.535 1.00 0.00 H new ATOM 696 N TYR A 50 4.194 -5.999 -10.387 1.00 0.00 N ATOM 697 CA TYR A 50 3.019 -5.136 -10.349 1.00 0.00 C ATOM 698 C TYR A 50 2.820 -4.428 -11.685 1.00 0.00 C ATOM 699 O TYR A 50 1.787 -4.584 -12.337 1.00 0.00 O ATOM 700 CB TYR A 50 3.154 -4.105 -9.227 1.00 0.00 C ATOM 701 CG TYR A 50 2.530 -4.544 -7.922 1.00 0.00 C ATOM 702 CD1 TYR A 50 2.854 -5.769 -7.352 1.00 0.00 C ATOM 703 CD2 TYR A 50 1.615 -3.735 -7.259 1.00 0.00 C ATOM 704 CE1 TYR A 50 2.286 -6.175 -6.160 1.00 0.00 C ATOM 705 CE2 TYR A 50 1.043 -4.132 -6.067 1.00 0.00 C ATOM 706 CZ TYR A 50 1.381 -5.353 -5.521 1.00 0.00 C ATOM 707 OH TYR A 50 0.812 -5.753 -4.334 1.00 0.00 O ATOM 0 H TYR A 50 4.724 -6.028 -9.516 1.00 0.00 H new ATOM 0 HA TYR A 50 2.147 -5.760 -10.156 1.00 0.00 H new ATOM 0 HB2 TYR A 50 4.211 -3.896 -9.062 1.00 0.00 H new ATOM 0 HB3 TYR A 50 2.691 -3.171 -9.545 1.00 0.00 H new ATOM 0 HD1 TYR A 50 3.562 -6.415 -7.849 1.00 0.00 H new ATOM 0 HD2 TYR A 50 1.347 -2.779 -7.684 1.00 0.00 H new ATOM 0 HE1 TYR A 50 2.549 -7.131 -5.731 1.00 0.00 H new ATOM 0 HE2 TYR A 50 0.335 -3.490 -5.565 1.00 0.00 H new ATOM 0 HH TYR A 50 0.198 -5.059 -4.015 1.00 0.00 H new ATOM 717 N CYS A 51 3.817 -3.647 -12.088 1.00 0.00 N ATOM 718 CA CYS A 51 3.755 -2.913 -13.346 1.00 0.00 C ATOM 719 C CYS A 51 4.470 -3.677 -14.457 1.00 0.00 C ATOM 720 O CYS A 51 4.006 -3.717 -15.595 1.00 0.00 O ATOM 721 CB CYS A 51 4.378 -1.526 -13.183 1.00 0.00 C ATOM 722 SG CYS A 51 6.067 -1.544 -12.501 1.00 0.00 S ATOM 0 H CYS A 51 4.679 -3.506 -11.560 1.00 0.00 H new ATOM 0 HA CYS A 51 2.706 -2.802 -13.622 1.00 0.00 H new ATOM 0 HB2 CYS A 51 4.395 -1.031 -14.154 1.00 0.00 H new ATOM 0 HB3 CYS A 51 3.741 -0.928 -12.531 1.00 0.00 H new ATOM 0 HG CYS A 51 6.078 -0.935 -11.353 1.00 0.00 H new ATOM 727 N GLY A 52 5.604 -4.282 -14.116 1.00 0.00 N ATOM 728 CA GLY A 52 6.366 -5.036 -15.095 1.00 0.00 C ATOM 729 C GLY A 52 7.427 -4.195 -15.776 1.00 0.00 C ATOM 730 O GLY A 52 7.939 -4.565 -16.832 1.00 0.00 O ATOM 0 H GLY A 52 6.008 -4.264 -13.180 1.00 0.00 H new ATOM 0 HA2 GLY A 52 6.840 -5.887 -14.605 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.688 -5.439 -15.847 1.00 0.00 H new ATOM 734 N GLY A 53 7.758 -3.058 -15.171 1.00 0.00 N ATOM 735 CA GLY A 53 8.763 -2.180 -15.742 1.00 0.00 C ATOM 736 C GLY A 53 8.170 -0.890 -16.274 1.00 0.00 C ATOM 737 O GLY A 53 8.891 0.076 -16.524 1.00 0.00 O ATOM 0 H GLY A 53 7.349 -2.730 -14.296 1.00 0.00 H new ATOM 0 HA2 GLY A 53 9.511 -1.947 -14.984 1.00 0.00 H new ATOM 0 HA3 GLY A 53 9.279 -2.700 -16.550 1.00 0.00 H new ATOM 741 N SER A 54 6.853 -0.875 -16.451 1.00 0.00 N ATOM 742 CA SER A 54 6.164 0.304 -16.963 1.00 0.00 C ATOM 743 C SER A 54 5.987 1.349 -15.866 1.00 0.00 C ATOM 744 O SER A 54 5.721 2.518 -16.144 1.00 0.00 O ATOM 745 CB SER A 54 4.800 -0.086 -17.537 1.00 0.00 C ATOM 746 OG SER A 54 3.978 -0.674 -16.544 1.00 0.00 O ATOM 0 H SER A 54 6.242 -1.666 -16.248 1.00 0.00 H new ATOM 0 HA SER A 54 6.774 0.736 -17.756 1.00 0.00 H new ATOM 0 HB2 SER A 54 4.308 0.797 -17.945 1.00 0.00 H new ATOM 0 HB3 SER A 54 4.936 -0.785 -18.362 1.00 0.00 H new ATOM 0 HG SER A 54 4.188 -1.628 -16.469 1.00 0.00 H new ATOM 752 N GLY A 55 6.136 0.918 -14.617 1.00 0.00 N ATOM 753 CA GLY A 55 5.989 1.828 -13.496 1.00 0.00 C ATOM 754 C GLY A 55 4.537 2.095 -13.152 1.00 0.00 C ATOM 755 O GLY A 55 4.240 2.850 -12.227 1.00 0.00 O ATOM 0 H GLY A 55 6.356 -0.045 -14.362 1.00 0.00 H new ATOM 0 HA2 GLY A 55 6.495 1.411 -12.625 1.00 0.00 H new ATOM 0 HA3 GLY A 55 6.483 2.771 -13.730 1.00 0.00 H new ATOM 759 N MET A 56 3.630 1.475 -13.900 1.00 0.00 N ATOM 760 CA MET A 56 2.200 1.651 -13.670 1.00 0.00 C ATOM 761 C MET A 56 1.553 0.338 -13.243 1.00 0.00 C ATOM 762 O MET A 56 1.933 -0.734 -13.715 1.00 0.00 O ATOM 763 CB MET A 56 1.520 2.181 -14.933 1.00 0.00 C ATOM 764 CG MET A 56 1.450 3.699 -14.995 1.00 0.00 C ATOM 765 SD MET A 56 0.727 4.422 -13.510 1.00 0.00 S ATOM 766 CE MET A 56 -1.020 4.223 -13.853 1.00 0.00 C ATOM 0 H MET A 56 3.859 0.847 -14.670 1.00 0.00 H new ATOM 0 HA MET A 56 2.073 2.376 -12.866 1.00 0.00 H new ATOM 0 HB2 MET A 56 2.059 1.814 -15.807 1.00 0.00 H new ATOM 0 HB3 MET A 56 0.509 1.776 -14.989 1.00 0.00 H new ATOM 0 HG2 MET A 56 2.454 4.100 -15.138 1.00 0.00 H new ATOM 0 HG3 MET A 56 0.861 3.997 -15.863 1.00 0.00 H new ATOM 0 HE1 MET A 56 -1.593 4.912 -13.233 1.00 0.00 H new ATOM 0 HE2 MET A 56 -1.211 4.436 -14.905 1.00 0.00 H new ATOM 0 HE3 MET A 56 -1.320 3.199 -13.630 1.00 0.00 H new ATOM 776 N GLU A 57 0.575 0.429 -12.347 1.00 0.00 N ATOM 777 CA GLU A 57 -0.123 -0.754 -11.856 1.00 0.00 C ATOM 778 C GLU A 57 -1.521 -0.850 -12.460 1.00 0.00 C ATOM 779 O GLU A 57 -2.068 0.138 -12.951 1.00 0.00 O ATOM 780 CB GLU A 57 -0.216 -0.722 -10.329 1.00 0.00 C ATOM 781 CG GLU A 57 -1.390 -1.511 -9.774 1.00 0.00 C ATOM 782 CD GLU A 57 -1.582 -1.301 -8.285 1.00 0.00 C ATOM 783 OE1 GLU A 57 -1.557 -0.133 -7.843 1.00 0.00 O ATOM 784 OE2 GLU A 57 -1.757 -2.304 -7.562 1.00 0.00 O ATOM 0 H GLU A 57 0.248 1.308 -11.947 1.00 0.00 H new ATOM 0 HA GLU A 57 0.446 -1.633 -12.159 1.00 0.00 H new ATOM 0 HB2 GLU A 57 0.708 -1.118 -9.909 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -0.297 0.314 -10.000 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -2.300 -1.219 -10.299 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -1.235 -2.572 -9.971 1.00 0.00 H new ATOM 791 N THR A 58 -2.095 -2.049 -12.421 1.00 0.00 N ATOM 792 CA THR A 58 -3.428 -2.276 -12.965 1.00 0.00 C ATOM 793 C THR A 58 -4.384 -2.774 -11.888 1.00 0.00 C ATOM 794 O THR A 58 -4.069 -3.708 -11.149 1.00 0.00 O ATOM 795 CB THR A 58 -3.397 -3.295 -14.119 1.00 0.00 C ATOM 796 OG1 THR A 58 -2.351 -2.963 -15.039 1.00 0.00 O ATOM 797 CG2 THR A 58 -4.731 -3.326 -14.850 1.00 0.00 C ATOM 0 H THR A 58 -1.657 -2.878 -12.018 1.00 0.00 H new ATOM 0 HA THR A 58 -3.782 -1.318 -13.345 1.00 0.00 H new ATOM 0 HB THR A 58 -3.209 -4.282 -13.697 1.00 0.00 H new ATOM 0 HG1 THR A 58 -2.337 -3.617 -15.769 1.00 0.00 H new ATOM 0 HG21 THR A 58 -4.685 -4.053 -15.661 1.00 0.00 H new ATOM 0 HG22 THR A 58 -5.521 -3.608 -14.154 1.00 0.00 H new ATOM 0 HG23 THR A 58 -4.944 -2.339 -15.260 1.00 0.00 H new ATOM 805 N ILE A 59 -5.552 -2.147 -11.804 1.00 0.00 N ATOM 806 CA ILE A 59 -6.555 -2.528 -10.817 1.00 0.00 C ATOM 807 C ILE A 59 -7.773 -3.156 -11.486 1.00 0.00 C ATOM 808 O ILE A 59 -8.672 -2.453 -11.946 1.00 0.00 O ATOM 809 CB ILE A 59 -7.009 -1.319 -9.979 1.00 0.00 C ATOM 810 CG1 ILE A 59 -5.802 -0.634 -9.335 1.00 0.00 C ATOM 811 CG2 ILE A 59 -8.006 -1.756 -8.916 1.00 0.00 C ATOM 812 CD1 ILE A 59 -5.119 0.365 -10.243 1.00 0.00 C ATOM 0 H ILE A 59 -5.828 -1.372 -12.408 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.087 -3.260 -10.158 1.00 0.00 H new ATOM 0 HB ILE A 59 -7.500 -0.603 -10.638 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -6.125 -0.126 -8.426 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -5.080 -1.394 -9.036 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -8.318 -0.890 -8.332 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -8.877 -2.203 -9.396 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -7.539 -2.489 -8.258 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -4.273 0.812 -9.721 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -4.765 -0.142 -11.141 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -5.826 1.146 -10.522 1.00 0.00 H new ATOM 824 N ASN A 60 -7.797 -4.484 -11.534 1.00 0.00 N ATOM 825 CA ASN A 60 -8.906 -5.207 -12.146 1.00 0.00 C ATOM 826 C ASN A 60 -10.121 -5.220 -11.223 1.00 0.00 C ATOM 827 O ASN A 60 -10.191 -6.009 -10.280 1.00 0.00 O ATOM 828 CB ASN A 60 -8.487 -6.641 -12.476 1.00 0.00 C ATOM 829 CG ASN A 60 -7.062 -6.723 -12.990 1.00 0.00 C ATOM 830 OD1 ASN A 60 -6.162 -7.178 -12.284 1.00 0.00 O ATOM 831 ND2 ASN A 60 -6.852 -6.281 -14.224 1.00 0.00 N ATOM 0 H ASN A 60 -7.061 -5.081 -11.157 1.00 0.00 H new ATOM 0 HA ASN A 60 -9.177 -4.694 -13.068 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -8.585 -7.260 -11.584 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -9.165 -7.052 -13.225 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -5.914 -6.310 -14.623 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -7.629 -5.912 -14.773 1.00 0.00 H new ATOM 838 N THR A 61 -11.079 -4.341 -11.502 1.00 0.00 N ATOM 839 CA THR A 61 -12.291 -4.250 -10.698 1.00 0.00 C ATOM 840 C THR A 61 -13.537 -4.390 -11.565 1.00 0.00 C ATOM 841 O THR A 61 -13.795 -3.561 -12.437 1.00 0.00 O ATOM 842 CB THR A 61 -12.359 -2.915 -9.932 1.00 0.00 C ATOM 843 OG1 THR A 61 -13.656 -2.751 -9.348 1.00 0.00 O ATOM 844 CG2 THR A 61 -12.062 -1.745 -10.858 1.00 0.00 C ATOM 0 H THR A 61 -11.038 -3.682 -12.279 1.00 0.00 H new ATOM 0 HA THR A 61 -12.257 -5.070 -9.981 1.00 0.00 H new ATOM 0 HB THR A 61 -11.606 -2.934 -9.144 1.00 0.00 H new ATOM 0 HG1 THR A 61 -13.691 -1.901 -8.862 1.00 0.00 H new ATOM 0 HG21 THR A 61 -12.116 -0.813 -10.295 1.00 0.00 H new ATOM 0 HG22 THR A 61 -11.063 -1.858 -11.278 1.00 0.00 H new ATOM 0 HG23 THR A 61 -12.795 -1.724 -11.665 1.00 0.00 H new ATOM 852 N GLY A 62 -14.309 -5.444 -11.318 1.00 0.00 N ATOM 853 CA GLY A 62 -15.520 -5.672 -12.084 1.00 0.00 C ATOM 854 C GLY A 62 -15.245 -5.848 -13.564 1.00 0.00 C ATOM 855 O GLY A 62 -14.158 -6.259 -13.971 1.00 0.00 O ATOM 0 H GLY A 62 -14.117 -6.144 -10.601 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -16.025 -6.560 -11.703 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -16.200 -4.832 -11.941 1.00 0.00 H new ATOM 859 N PRO A 63 -16.248 -5.535 -14.398 1.00 0.00 N ATOM 860 CA PRO A 63 -16.133 -5.654 -15.855 1.00 0.00 C ATOM 861 C PRO A 63 -15.185 -4.618 -16.448 1.00 0.00 C ATOM 862 O PRO A 63 -15.012 -4.545 -17.665 1.00 0.00 O ATOM 863 CB PRO A 63 -17.563 -5.413 -16.344 1.00 0.00 C ATOM 864 CG PRO A 63 -18.196 -4.591 -15.275 1.00 0.00 C ATOM 865 CD PRO A 63 -17.571 -5.040 -13.983 1.00 0.00 C ATOM 0 HA PRO A 63 -15.722 -6.618 -16.154 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -17.571 -4.892 -17.301 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -18.096 -6.353 -16.488 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -18.021 -3.529 -15.445 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -19.276 -4.738 -15.258 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -17.488 -4.219 -13.270 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -18.160 -5.821 -13.502 1.00 0.00 H new ATOM 873 N PHE A 64 -14.573 -3.818 -15.582 1.00 0.00 N ATOM 874 CA PHE A 64 -13.643 -2.784 -16.021 1.00 0.00 C ATOM 875 C PHE A 64 -12.353 -2.831 -15.206 1.00 0.00 C ATOM 876 O PHE A 64 -12.218 -3.634 -14.282 1.00 0.00 O ATOM 877 CB PHE A 64 -14.287 -1.402 -15.897 1.00 0.00 C ATOM 878 CG PHE A 64 -15.154 -1.251 -14.680 1.00 0.00 C ATOM 879 CD1 PHE A 64 -14.590 -1.023 -13.435 1.00 0.00 C ATOM 880 CD2 PHE A 64 -16.533 -1.338 -14.780 1.00 0.00 C ATOM 881 CE1 PHE A 64 -15.386 -0.885 -12.314 1.00 0.00 C ATOM 882 CE2 PHE A 64 -17.334 -1.200 -13.662 1.00 0.00 C ATOM 883 CZ PHE A 64 -16.759 -0.972 -12.427 1.00 0.00 C ATOM 0 H PHE A 64 -14.704 -3.866 -14.572 1.00 0.00 H new ATOM 0 HA PHE A 64 -13.399 -2.971 -17.067 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -13.503 -0.646 -15.870 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -14.886 -1.208 -16.787 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -13.517 -0.952 -13.340 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -16.988 -1.516 -15.743 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -14.934 -0.709 -11.349 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -18.408 -1.270 -13.754 1.00 0.00 H new ATOM 0 HZ PHE A 64 -17.382 -0.862 -11.552 1.00 0.00 H new ATOM 893 N VAL A 65 -11.408 -1.965 -15.555 1.00 0.00 N ATOM 894 CA VAL A 65 -10.129 -1.906 -14.856 1.00 0.00 C ATOM 895 C VAL A 65 -9.624 -0.472 -14.755 1.00 0.00 C ATOM 896 O VAL A 65 -9.761 0.313 -15.693 1.00 0.00 O ATOM 897 CB VAL A 65 -9.064 -2.766 -15.563 1.00 0.00 C ATOM 898 CG1 VAL A 65 -8.828 -2.266 -16.980 1.00 0.00 C ATOM 899 CG2 VAL A 65 -7.768 -2.768 -14.767 1.00 0.00 C ATOM 0 H VAL A 65 -11.503 -1.294 -16.318 1.00 0.00 H new ATOM 0 HA VAL A 65 -10.297 -2.300 -13.854 1.00 0.00 H new ATOM 0 HB VAL A 65 -9.430 -3.791 -15.622 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -8.073 -2.886 -17.463 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -9.759 -2.321 -17.545 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -8.483 -1.232 -16.948 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -7.027 -3.380 -15.280 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -7.396 -1.748 -14.675 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -7.952 -3.178 -13.774 1.00 0.00 H new ATOM 909 N MET A 66 -9.037 -0.136 -13.611 1.00 0.00 N ATOM 910 CA MET A 66 -8.509 1.205 -13.387 1.00 0.00 C ATOM 911 C MET A 66 -6.996 1.232 -13.578 1.00 0.00 C ATOM 912 O MET A 66 -6.367 0.191 -13.772 1.00 0.00 O ATOM 913 CB MET A 66 -8.866 1.689 -11.981 1.00 0.00 C ATOM 914 CG MET A 66 -10.251 1.260 -11.524 1.00 0.00 C ATOM 915 SD MET A 66 -11.552 2.350 -12.133 1.00 0.00 S ATOM 916 CE MET A 66 -12.494 1.216 -13.151 1.00 0.00 C ATOM 0 H MET A 66 -8.915 -0.774 -12.825 1.00 0.00 H new ATOM 0 HA MET A 66 -8.962 1.874 -14.119 1.00 0.00 H new ATOM 0 HB2 MET A 66 -8.126 1.310 -11.276 1.00 0.00 H new ATOM 0 HB3 MET A 66 -8.804 2.777 -11.953 1.00 0.00 H new ATOM 0 HG2 MET A 66 -10.444 0.244 -11.867 1.00 0.00 H new ATOM 0 HG3 MET A 66 -10.280 1.240 -10.435 1.00 0.00 H new ATOM 0 HE1 MET A 66 -12.237 1.369 -14.199 1.00 0.00 H new ATOM 0 HE2 MET A 66 -12.260 0.190 -12.866 1.00 0.00 H new ATOM 0 HE3 MET A 66 -13.559 1.398 -13.008 1.00 0.00 H new ATOM 926 N ARG A 67 -6.418 2.427 -13.522 1.00 0.00 N ATOM 927 CA ARG A 67 -4.979 2.589 -13.690 1.00 0.00 C ATOM 928 C ARG A 67 -4.407 3.516 -12.621 1.00 0.00 C ATOM 929 O ARG A 67 -4.889 4.633 -12.432 1.00 0.00 O ATOM 930 CB ARG A 67 -4.665 3.142 -15.081 1.00 0.00 C ATOM 931 CG ARG A 67 -4.599 2.075 -16.161 1.00 0.00 C ATOM 932 CD ARG A 67 -3.230 1.416 -16.209 1.00 0.00 C ATOM 933 NE ARG A 67 -2.325 2.100 -17.130 1.00 0.00 N ATOM 934 CZ ARG A 67 -2.293 1.866 -18.437 1.00 0.00 C ATOM 935 NH1 ARG A 67 -3.110 0.971 -18.975 1.00 0.00 N ATOM 936 NH2 ARG A 67 -1.442 2.529 -19.210 1.00 0.00 N ATOM 0 H ARG A 67 -6.924 3.298 -13.361 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.514 1.609 -13.583 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -5.426 3.874 -15.352 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -3.712 3.671 -15.046 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -5.362 1.319 -15.974 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -4.823 2.522 -17.130 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.795 1.411 -15.210 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.339 0.375 -16.514 1.00 0.00 H new ATOM 0 HE ARG A 67 -1.683 2.795 -16.748 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -3.766 0.459 -18.385 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -3.083 0.794 -19.979 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -0.812 3.219 -18.800 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -1.418 2.349 -20.214 1.00 0.00 H new ATOM 950 N SER A 68 -3.378 3.044 -11.925 1.00 0.00 N ATOM 951 CA SER A 68 -2.744 3.828 -10.872 1.00 0.00 C ATOM 952 C SER A 68 -1.292 3.402 -10.677 1.00 0.00 C ATOM 953 O SER A 68 -0.946 2.233 -10.850 1.00 0.00 O ATOM 954 CB SER A 68 -3.513 3.675 -9.558 1.00 0.00 C ATOM 955 OG SER A 68 -3.361 4.822 -8.741 1.00 0.00 O ATOM 0 H SER A 68 -2.966 2.123 -12.071 1.00 0.00 H new ATOM 0 HA SER A 68 -2.760 4.875 -11.174 1.00 0.00 H new ATOM 0 HB2 SER A 68 -4.570 3.512 -9.769 1.00 0.00 H new ATOM 0 HB3 SER A 68 -3.155 2.795 -9.024 1.00 0.00 H new ATOM 0 HG SER A 68 -3.863 4.700 -7.908 1.00 0.00 H new ATOM 961 N THR A 69 -0.444 4.361 -10.316 1.00 0.00 N ATOM 962 CA THR A 69 0.971 4.087 -10.098 1.00 0.00 C ATOM 963 C THR A 69 1.169 2.765 -9.365 1.00 0.00 C ATOM 964 O THR A 69 0.265 2.279 -8.685 1.00 0.00 O ATOM 965 CB THR A 69 1.644 5.214 -9.292 1.00 0.00 C ATOM 966 OG1 THR A 69 1.077 6.479 -9.652 1.00 0.00 O ATOM 967 CG2 THR A 69 3.145 5.236 -9.541 1.00 0.00 C ATOM 0 H THR A 69 -0.713 5.334 -10.169 1.00 0.00 H new ATOM 0 HA THR A 69 1.436 4.027 -11.082 1.00 0.00 H new ATOM 0 HB THR A 69 1.471 5.026 -8.232 1.00 0.00 H new ATOM 0 HG1 THR A 69 1.509 7.190 -9.134 1.00 0.00 H new ATOM 0 HG21 THR A 69 3.598 6.040 -8.961 1.00 0.00 H new ATOM 0 HG22 THR A 69 3.578 4.282 -9.239 1.00 0.00 H new ATOM 0 HG23 THR A 69 3.336 5.401 -10.601 1.00 0.00 H new ATOM 975 N CYS A 70 2.357 2.188 -9.506 1.00 0.00 N ATOM 976 CA CYS A 70 2.675 0.922 -8.857 1.00 0.00 C ATOM 977 C CYS A 70 2.705 1.081 -7.340 1.00 0.00 C ATOM 978 O CYS A 70 2.731 2.198 -6.823 1.00 0.00 O ATOM 979 CB CYS A 70 4.023 0.395 -9.352 1.00 0.00 C ATOM 980 SG CYS A 70 4.368 -1.330 -8.876 1.00 0.00 S ATOM 0 H CYS A 70 3.116 2.577 -10.065 1.00 0.00 H new ATOM 0 HA CYS A 70 1.896 0.205 -9.114 1.00 0.00 H new ATOM 0 HB2 CYS A 70 4.055 0.474 -10.439 1.00 0.00 H new ATOM 0 HB3 CYS A 70 4.816 1.034 -8.962 1.00 0.00 H new ATOM 0 HG CYS A 70 4.714 -2.010 -9.929 1.00 0.00 H new ATOM 985 N ARG A 71 2.702 -0.044 -6.632 1.00 0.00 N ATOM 986 CA ARG A 71 2.727 -0.030 -5.174 1.00 0.00 C ATOM 987 C ARG A 71 3.995 -0.696 -4.646 1.00 0.00 C ATOM 988 O ARG A 71 4.546 -0.283 -3.626 1.00 0.00 O ATOM 989 CB ARG A 71 1.494 -0.740 -4.614 1.00 0.00 C ATOM 990 CG ARG A 71 0.203 -0.370 -5.326 1.00 0.00 C ATOM 991 CD ARG A 71 -0.416 0.889 -4.740 1.00 0.00 C ATOM 992 NE ARG A 71 -0.815 0.706 -3.347 1.00 0.00 N ATOM 993 CZ ARG A 71 -1.381 1.658 -2.613 1.00 0.00 C ATOM 994 NH1 ARG A 71 -1.612 2.854 -3.136 1.00 0.00 N ATOM 995 NH2 ARG A 71 -1.716 1.414 -1.352 1.00 0.00 N ATOM 0 H ARG A 71 2.683 -0.977 -7.044 1.00 0.00 H new ATOM 0 HA ARG A 71 2.719 1.009 -4.846 1.00 0.00 H new ATOM 0 HB2 ARG A 71 1.642 -1.818 -4.685 1.00 0.00 H new ATOM 0 HB3 ARG A 71 1.397 -0.500 -3.555 1.00 0.00 H new ATOM 0 HG2 ARG A 71 0.402 -0.219 -6.387 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -0.505 -1.195 -5.249 1.00 0.00 H new ATOM 0 HD2 ARG A 71 0.299 1.709 -4.808 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -1.286 1.174 -5.332 1.00 0.00 H new ATOM 0 HE ARG A 71 -0.650 -0.203 -2.914 1.00 0.00 H new ATOM 0 HH11 ARG A 71 -1.355 3.045 -4.104 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -2.047 3.583 -2.570 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -1.539 0.495 -0.946 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -2.150 2.145 -0.789 1.00 0.00 H new ATOM 1009 N ARG A 72 4.450 -1.729 -5.348 1.00 0.00 N ATOM 1010 CA ARG A 72 5.651 -2.453 -4.949 1.00 0.00 C ATOM 1011 C ARG A 72 6.897 -1.600 -5.164 1.00 0.00 C ATOM 1012 O ARG A 72 7.657 -1.345 -4.230 1.00 0.00 O ATOM 1013 CB ARG A 72 5.771 -3.758 -5.738 1.00 0.00 C ATOM 1014 CG ARG A 72 4.780 -4.826 -5.304 1.00 0.00 C ATOM 1015 CD ARG A 72 5.096 -5.345 -3.910 1.00 0.00 C ATOM 1016 NE ARG A 72 4.123 -6.339 -3.463 1.00 0.00 N ATOM 1017 CZ ARG A 72 4.111 -6.857 -2.240 1.00 0.00 C ATOM 1018 NH1 ARG A 72 5.015 -6.477 -1.347 1.00 0.00 N ATOM 1019 NH2 ARG A 72 3.194 -7.756 -1.908 1.00 0.00 N ATOM 0 H ARG A 72 4.005 -2.083 -6.195 1.00 0.00 H new ATOM 0 HA ARG A 72 5.569 -2.684 -3.887 1.00 0.00 H new ATOM 0 HB2 ARG A 72 5.624 -3.547 -6.797 1.00 0.00 H new ATOM 0 HB3 ARG A 72 6.783 -4.147 -5.628 1.00 0.00 H new ATOM 0 HG2 ARG A 72 3.770 -4.415 -5.320 1.00 0.00 H new ATOM 0 HG3 ARG A 72 4.800 -5.652 -6.014 1.00 0.00 H new ATOM 0 HD2 ARG A 72 6.093 -5.785 -3.904 1.00 0.00 H new ATOM 0 HD3 ARG A 72 5.112 -4.512 -3.208 1.00 0.00 H new ATOM 0 HE ARG A 72 3.414 -6.652 -4.126 1.00 0.00 H new ATOM 0 HH11 ARG A 72 5.721 -5.786 -1.599 1.00 0.00 H new ATOM 0 HH12 ARG A 72 5.004 -6.876 -0.408 1.00 0.00 H new ATOM 0 HH21 ARG A 72 2.497 -8.050 -2.592 1.00 0.00 H new ATOM 0 HH22 ARG A 72 3.186 -8.153 -0.969 1.00 0.00 H new ATOM 1033 N CYS A 73 7.101 -1.161 -6.402 1.00 0.00 N ATOM 1034 CA CYS A 73 8.255 -0.337 -6.741 1.00 0.00 C ATOM 1035 C CYS A 73 7.949 1.142 -6.527 1.00 0.00 C ATOM 1036 O CYS A 73 8.739 1.869 -5.926 1.00 0.00 O ATOM 1037 CB CYS A 73 8.670 -0.578 -8.194 1.00 0.00 C ATOM 1038 SG CYS A 73 7.388 -0.149 -9.415 1.00 0.00 S ATOM 0 H CYS A 73 6.482 -1.362 -7.187 1.00 0.00 H new ATOM 0 HA CYS A 73 9.077 -0.619 -6.083 1.00 0.00 H new ATOM 0 HB2 CYS A 73 9.567 0.004 -8.406 1.00 0.00 H new ATOM 0 HB3 CYS A 73 8.935 -1.628 -8.315 1.00 0.00 H new ATOM 0 HG CYS A 73 6.285 -0.773 -9.124 1.00 0.00 H new ATOM 1043 N GLY A 74 6.796 1.581 -7.023 1.00 0.00 N ATOM 1044 CA GLY A 74 6.406 2.971 -6.875 1.00 0.00 C ATOM 1045 C GLY A 74 6.623 3.772 -8.144 1.00 0.00 C ATOM 1046 O GLY A 74 6.831 4.983 -8.093 1.00 0.00 O ATOM 0 H GLY A 74 6.125 0.999 -7.525 1.00 0.00 H new ATOM 0 HA2 GLY A 74 5.355 3.022 -6.592 1.00 0.00 H new ATOM 0 HA3 GLY A 74 6.977 3.421 -6.063 1.00 0.00 H new ATOM 1050 N GLY A 75 6.576 3.093 -9.286 1.00 0.00 N ATOM 1051 CA GLY A 75 6.773 3.765 -10.557 1.00 0.00 C ATOM 1052 C GLY A 75 8.224 3.766 -10.994 1.00 0.00 C ATOM 1053 O GLY A 75 8.749 4.793 -11.423 1.00 0.00 O ATOM 0 H GLY A 75 6.405 2.090 -9.354 1.00 0.00 H new ATOM 0 HA2 GLY A 75 6.167 3.277 -11.320 1.00 0.00 H new ATOM 0 HA3 GLY A 75 6.420 4.793 -10.479 1.00 0.00 H new ATOM 1057 N ARG A 76 8.875 2.612 -10.883 1.00 0.00 N ATOM 1058 CA ARG A 76 10.275 2.485 -11.267 1.00 0.00 C ATOM 1059 C ARG A 76 10.482 1.277 -12.176 1.00 0.00 C ATOM 1060 O ARG A 76 11.267 1.327 -13.122 1.00 0.00 O ATOM 1061 CB ARG A 76 11.158 2.359 -10.024 1.00 0.00 C ATOM 1062 CG ARG A 76 12.613 2.054 -10.338 1.00 0.00 C ATOM 1063 CD ARG A 76 13.544 2.638 -9.287 1.00 0.00 C ATOM 1064 NE ARG A 76 13.733 4.075 -9.461 1.00 0.00 N ATOM 1065 CZ ARG A 76 13.032 4.993 -8.805 1.00 0.00 C ATOM 1066 NH1 ARG A 76 12.100 4.625 -7.936 1.00 0.00 N ATOM 1067 NH2 ARG A 76 13.262 6.283 -9.018 1.00 0.00 N ATOM 0 H ARG A 76 8.455 1.752 -10.530 1.00 0.00 H new ATOM 0 HA ARG A 76 10.558 3.383 -11.815 1.00 0.00 H new ATOM 0 HB2 ARG A 76 11.105 3.288 -9.456 1.00 0.00 H new ATOM 0 HB3 ARG A 76 10.760 1.571 -9.385 1.00 0.00 H new ATOM 0 HG2 ARG A 76 12.756 0.975 -10.393 1.00 0.00 H new ATOM 0 HG3 ARG A 76 12.868 2.460 -11.317 1.00 0.00 H new ATOM 0 HD2 ARG A 76 13.138 2.443 -8.294 1.00 0.00 H new ATOM 0 HD3 ARG A 76 14.510 2.136 -9.340 1.00 0.00 H new ATOM 0 HE ARG A 76 14.442 4.391 -10.122 1.00 0.00 H new ATOM 0 HH11 ARG A 76 11.920 3.635 -7.770 1.00 0.00 H new ATOM 0 HH12 ARG A 76 11.563 5.332 -7.434 1.00 0.00 H new ATOM 0 HH21 ARG A 76 13.978 6.570 -9.686 1.00 0.00 H new ATOM 0 HH22 ARG A 76 12.723 6.987 -8.514 1.00 0.00 H new ATOM 1081 N GLY A 77 9.772 0.192 -11.881 1.00 0.00 N ATOM 1082 CA GLY A 77 9.893 -1.013 -12.681 1.00 0.00 C ATOM 1083 C GLY A 77 10.694 -2.094 -11.983 1.00 0.00 C ATOM 1084 O GLY A 77 10.769 -3.226 -12.459 1.00 0.00 O ATOM 0 H GLY A 77 9.116 0.126 -11.103 1.00 0.00 H new ATOM 0 HA2 GLY A 77 8.898 -1.394 -12.911 1.00 0.00 H new ATOM 0 HA3 GLY A 77 10.369 -0.769 -13.631 1.00 0.00 H new ATOM 1088 N SER A 78 11.297 -1.743 -10.851 1.00 0.00 N ATOM 1089 CA SER A 78 12.102 -2.691 -10.089 1.00 0.00 C ATOM 1090 C SER A 78 12.150 -2.301 -8.615 1.00 0.00 C ATOM 1091 O SER A 78 12.026 -1.126 -8.268 1.00 0.00 O ATOM 1092 CB SER A 78 13.522 -2.759 -10.656 1.00 0.00 C ATOM 1093 OG SER A 78 13.502 -2.994 -12.053 1.00 0.00 O ATOM 0 H SER A 78 11.243 -0.810 -10.442 1.00 0.00 H new ATOM 0 HA SER A 78 11.637 -3.673 -10.173 1.00 0.00 H new ATOM 0 HB2 SER A 78 14.045 -1.825 -10.448 1.00 0.00 H new ATOM 0 HB3 SER A 78 14.078 -3.553 -10.158 1.00 0.00 H new ATOM 0 HG SER A 78 14.421 -3.032 -12.392 1.00 0.00 H new ATOM 1099 N ILE A 79 12.330 -3.295 -7.752 1.00 0.00 N ATOM 1100 CA ILE A 79 12.395 -3.056 -6.315 1.00 0.00 C ATOM 1101 C ILE A 79 13.837 -2.876 -5.853 1.00 0.00 C ATOM 1102 O ILE A 79 14.567 -3.850 -5.669 1.00 0.00 O ATOM 1103 CB ILE A 79 11.754 -4.212 -5.523 1.00 0.00 C ATOM 1104 CG1 ILE A 79 10.297 -4.404 -5.949 1.00 0.00 C ATOM 1105 CG2 ILE A 79 11.844 -3.943 -4.029 1.00 0.00 C ATOM 1106 CD1 ILE A 79 10.123 -5.398 -7.076 1.00 0.00 C ATOM 0 H ILE A 79 12.433 -4.273 -8.022 1.00 0.00 H new ATOM 0 HA ILE A 79 11.837 -2.140 -6.121 1.00 0.00 H new ATOM 0 HB ILE A 79 12.300 -5.130 -5.741 1.00 0.00 H new ATOM 0 HG12 ILE A 79 9.716 -4.737 -5.089 1.00 0.00 H new ATOM 0 HG13 ILE A 79 9.887 -3.442 -6.257 1.00 0.00 H new ATOM 0 HG21 ILE A 79 11.387 -4.768 -3.483 1.00 0.00 H new ATOM 0 HG22 ILE A 79 12.890 -3.851 -3.738 1.00 0.00 H new ATOM 0 HG23 ILE A 79 11.319 -3.017 -3.794 1.00 0.00 H new ATOM 0 HD11 ILE A 79 9.065 -5.484 -7.326 1.00 0.00 H new ATOM 0 HD12 ILE A 79 10.676 -5.056 -7.951 1.00 0.00 H new ATOM 0 HD13 ILE A 79 10.502 -6.371 -6.764 1.00 0.00 H new ATOM 1118 N ILE A 80 14.239 -1.624 -5.664 1.00 0.00 N ATOM 1119 CA ILE A 80 15.593 -1.316 -5.219 1.00 0.00 C ATOM 1120 C ILE A 80 15.747 -1.555 -3.721 1.00 0.00 C ATOM 1121 O ILE A 80 15.390 -0.703 -2.907 1.00 0.00 O ATOM 1122 CB ILE A 80 15.972 0.143 -5.537 1.00 0.00 C ATOM 1123 CG1 ILE A 80 16.137 0.332 -7.047 1.00 0.00 C ATOM 1124 CG2 ILE A 80 17.249 0.529 -4.807 1.00 0.00 C ATOM 1125 CD1 ILE A 80 15.964 1.766 -7.498 1.00 0.00 C ATOM 0 H ILE A 80 13.647 -0.807 -5.812 1.00 0.00 H new ATOM 0 HA ILE A 80 16.263 -1.983 -5.761 1.00 0.00 H new ATOM 0 HB ILE A 80 15.169 0.795 -5.194 1.00 0.00 H new ATOM 0 HG12 ILE A 80 17.126 -0.017 -7.343 1.00 0.00 H new ATOM 0 HG13 ILE A 80 15.410 -0.294 -7.565 1.00 0.00 H new ATOM 0 HG21 ILE A 80 17.504 1.562 -5.042 1.00 0.00 H new ATOM 0 HG22 ILE A 80 17.099 0.427 -3.732 1.00 0.00 H new ATOM 0 HG23 ILE A 80 18.061 -0.126 -5.123 1.00 0.00 H new ATOM 0 HD11 ILE A 80 16.094 1.826 -8.579 1.00 0.00 H new ATOM 0 HD12 ILE A 80 14.965 2.113 -7.233 1.00 0.00 H new ATOM 0 HD13 ILE A 80 16.708 2.394 -7.008 1.00 0.00 H new ATOM 1137 N ILE A 81 16.283 -2.717 -3.365 1.00 0.00 N ATOM 1138 CA ILE A 81 16.488 -3.066 -1.965 1.00 0.00 C ATOM 1139 C ILE A 81 17.148 -1.922 -1.204 1.00 0.00 C ATOM 1140 O ILE A 81 16.904 -1.733 -0.012 1.00 0.00 O ATOM 1141 CB ILE A 81 17.354 -4.331 -1.821 1.00 0.00 C ATOM 1142 CG1 ILE A 81 16.622 -5.546 -2.395 1.00 0.00 C ATOM 1143 CG2 ILE A 81 17.714 -4.564 -0.361 1.00 0.00 C ATOM 1144 CD1 ILE A 81 17.009 -5.867 -3.821 1.00 0.00 C ATOM 0 H ILE A 81 16.583 -3.433 -4.027 1.00 0.00 H new ATOM 0 HA ILE A 81 15.503 -3.260 -1.541 1.00 0.00 H new ATOM 0 HB ILE A 81 18.276 -4.187 -2.384 1.00 0.00 H new ATOM 0 HG12 ILE A 81 16.827 -6.413 -1.768 1.00 0.00 H new ATOM 0 HG13 ILE A 81 15.548 -5.367 -2.350 1.00 0.00 H new ATOM 0 HG21 ILE A 81 18.326 -5.462 -0.276 1.00 0.00 H new ATOM 0 HG22 ILE A 81 18.272 -3.707 0.017 1.00 0.00 H new ATOM 0 HG23 ILE A 81 16.802 -4.690 0.223 1.00 0.00 H new ATOM 0 HD11 ILE A 81 16.451 -6.739 -4.162 1.00 0.00 H new ATOM 0 HD12 ILE A 81 16.778 -5.016 -4.461 1.00 0.00 H new ATOM 0 HD13 ILE A 81 18.077 -6.078 -3.869 1.00 0.00 H new ATOM 1156 N SER A 82 17.984 -1.159 -1.901 1.00 0.00 N ATOM 1157 CA SER A 82 18.682 -0.034 -1.291 1.00 0.00 C ATOM 1158 C SER A 82 18.554 1.217 -2.154 1.00 0.00 C ATOM 1159 O SER A 82 19.296 1.417 -3.117 1.00 0.00 O ATOM 1160 CB SER A 82 20.159 -0.374 -1.082 1.00 0.00 C ATOM 1161 OG SER A 82 20.874 0.741 -0.580 1.00 0.00 O ATOM 0 H SER A 82 18.194 -1.300 -2.889 1.00 0.00 H new ATOM 0 HA SER A 82 18.222 0.164 -0.323 1.00 0.00 H new ATOM 0 HB2 SER A 82 20.248 -1.209 -0.388 1.00 0.00 H new ATOM 0 HB3 SER A 82 20.598 -0.696 -2.026 1.00 0.00 H new ATOM 0 HG SER A 82 21.514 0.441 0.099 1.00 0.00 H new ATOM 1167 N PRO A 83 17.591 2.082 -1.803 1.00 0.00 N ATOM 1168 CA PRO A 83 17.342 3.329 -2.532 1.00 0.00 C ATOM 1169 C PRO A 83 18.461 4.347 -2.338 1.00 0.00 C ATOM 1170 O PRO A 83 18.954 4.539 -1.226 1.00 0.00 O ATOM 1171 CB PRO A 83 16.038 3.845 -1.918 1.00 0.00 C ATOM 1172 CG PRO A 83 16.002 3.250 -0.552 1.00 0.00 C ATOM 1173 CD PRO A 83 16.670 1.908 -0.667 1.00 0.00 C ATOM 0 HA PRO A 83 17.288 3.168 -3.609 1.00 0.00 H new ATOM 0 HB2 PRO A 83 16.024 4.934 -1.876 1.00 0.00 H new ATOM 0 HB3 PRO A 83 15.174 3.537 -2.507 1.00 0.00 H new ATOM 0 HG2 PRO A 83 16.523 3.885 0.164 1.00 0.00 H new ATOM 0 HG3 PRO A 83 14.976 3.146 -0.198 1.00 0.00 H new ATOM 0 HD2 PRO A 83 17.204 1.645 0.246 1.00 0.00 H new ATOM 0 HD3 PRO A 83 15.947 1.114 -0.854 1.00 0.00 H new ATOM 1181 N CYS A 84 18.858 4.997 -3.427 1.00 0.00 N ATOM 1182 CA CYS A 84 19.919 5.995 -3.378 1.00 0.00 C ATOM 1183 C CYS A 84 19.856 6.793 -2.078 1.00 0.00 C ATOM 1184 O CYS A 84 18.791 6.943 -1.480 1.00 0.00 O ATOM 1185 CB CYS A 84 19.814 6.942 -4.575 1.00 0.00 C ATOM 1186 SG CYS A 84 21.341 7.872 -4.925 1.00 0.00 S ATOM 0 H CYS A 84 18.460 4.850 -4.355 1.00 0.00 H new ATOM 0 HA CYS A 84 20.875 5.474 -3.419 1.00 0.00 H new ATOM 0 HB2 CYS A 84 19.543 6.364 -5.459 1.00 0.00 H new ATOM 0 HB3 CYS A 84 19.004 7.649 -4.395 1.00 0.00 H new ATOM 0 HG CYS A 84 21.219 8.496 -6.059 1.00 0.00 H new ATOM 1191 N VAL A 85 21.006 7.302 -1.647 1.00 0.00 N ATOM 1192 CA VAL A 85 21.082 8.085 -0.419 1.00 0.00 C ATOM 1193 C VAL A 85 21.280 9.566 -0.723 1.00 0.00 C ATOM 1194 O VAL A 85 21.290 10.401 0.181 1.00 0.00 O ATOM 1195 CB VAL A 85 22.230 7.600 0.486 1.00 0.00 C ATOM 1196 CG1 VAL A 85 22.012 6.152 0.895 1.00 0.00 C ATOM 1197 CG2 VAL A 85 23.569 7.769 -0.216 1.00 0.00 C ATOM 0 H VAL A 85 21.897 7.186 -2.130 1.00 0.00 H new ATOM 0 HA VAL A 85 20.135 7.948 0.103 1.00 0.00 H new ATOM 0 HB VAL A 85 22.240 8.210 1.389 1.00 0.00 H new ATOM 0 HG11 VAL A 85 22.833 5.827 1.534 1.00 0.00 H new ATOM 0 HG12 VAL A 85 21.072 6.065 1.440 1.00 0.00 H new ATOM 0 HG13 VAL A 85 21.975 5.524 0.005 1.00 0.00 H new ATOM 0 HG21 VAL A 85 24.369 7.421 0.438 1.00 0.00 H new ATOM 0 HG22 VAL A 85 23.573 7.185 -1.137 1.00 0.00 H new ATOM 0 HG23 VAL A 85 23.725 8.821 -0.453 1.00 0.00 H new ATOM 1207 N VAL A 86 21.437 9.886 -2.004 1.00 0.00 N ATOM 1208 CA VAL A 86 21.633 11.267 -2.429 1.00 0.00 C ATOM 1209 C VAL A 86 20.323 11.888 -2.900 1.00 0.00 C ATOM 1210 O VAL A 86 19.949 12.978 -2.466 1.00 0.00 O ATOM 1211 CB VAL A 86 22.671 11.363 -3.563 1.00 0.00 C ATOM 1212 CG1 VAL A 86 22.298 12.470 -4.536 1.00 0.00 C ATOM 1213 CG2 VAL A 86 24.063 11.590 -2.992 1.00 0.00 C ATOM 0 H VAL A 86 21.432 9.207 -2.765 1.00 0.00 H new ATOM 0 HA VAL A 86 22.001 11.816 -1.562 1.00 0.00 H new ATOM 0 HB VAL A 86 22.676 10.420 -4.109 1.00 0.00 H new ATOM 0 HG11 VAL A 86 23.043 12.523 -5.330 1.00 0.00 H new ATOM 0 HG12 VAL A 86 21.320 12.260 -4.969 1.00 0.00 H new ATOM 0 HG13 VAL A 86 22.263 13.423 -4.007 1.00 0.00 H new ATOM 0 HG21 VAL A 86 24.784 11.655 -3.807 1.00 0.00 H new ATOM 0 HG22 VAL A 86 24.075 12.518 -2.421 1.00 0.00 H new ATOM 0 HG23 VAL A 86 24.328 10.759 -2.339 1.00 0.00 H new ATOM 1223 N CYS A 87 19.629 11.188 -3.791 1.00 0.00 N ATOM 1224 CA CYS A 87 18.360 11.670 -4.322 1.00 0.00 C ATOM 1225 C CYS A 87 17.189 10.908 -3.708 1.00 0.00 C ATOM 1226 O CYS A 87 16.036 11.326 -3.818 1.00 0.00 O ATOM 1227 CB CYS A 87 18.334 11.528 -5.845 1.00 0.00 C ATOM 1228 SG CYS A 87 18.376 9.803 -6.431 1.00 0.00 S ATOM 0 H CYS A 87 19.925 10.284 -4.161 1.00 0.00 H new ATOM 0 HA CYS A 87 18.262 12.724 -4.061 1.00 0.00 H new ATOM 0 HB2 CYS A 87 17.435 12.009 -6.229 1.00 0.00 H new ATOM 0 HB3 CYS A 87 19.186 12.064 -6.264 1.00 0.00 H new ATOM 0 HG CYS A 87 19.338 9.661 -7.294 1.00 0.00 H new ATOM 1233 N ARG A 88 17.493 9.787 -3.062 1.00 0.00 N ATOM 1234 CA ARG A 88 16.467 8.966 -2.432 1.00 0.00 C ATOM 1235 C ARG A 88 15.479 8.439 -3.469 1.00 0.00 C ATOM 1236 O ARG A 88 14.266 8.497 -3.272 1.00 0.00 O ATOM 1237 CB ARG A 88 15.722 9.771 -1.366 1.00 0.00 C ATOM 1238 CG ARG A 88 16.642 10.507 -0.405 1.00 0.00 C ATOM 1239 CD ARG A 88 17.729 9.592 0.136 1.00 0.00 C ATOM 1240 NE ARG A 88 18.161 9.987 1.474 1.00 0.00 N ATOM 1241 CZ ARG A 88 18.694 9.145 2.353 1.00 0.00 C ATOM 1242 NH1 ARG A 88 18.861 7.869 2.036 1.00 0.00 N ATOM 1243 NH2 ARG A 88 19.062 9.580 3.551 1.00 0.00 N ATOM 0 H ARG A 88 18.442 9.427 -2.961 1.00 0.00 H new ATOM 0 HA ARG A 88 16.958 8.116 -1.958 1.00 0.00 H new ATOM 0 HB2 ARG A 88 15.071 10.494 -1.858 1.00 0.00 H new ATOM 0 HB3 ARG A 88 15.080 9.098 -0.798 1.00 0.00 H new ATOM 0 HG2 ARG A 88 17.099 11.355 -0.915 1.00 0.00 H new ATOM 0 HG3 ARG A 88 16.058 10.910 0.423 1.00 0.00 H new ATOM 0 HD2 ARG A 88 17.360 8.567 0.162 1.00 0.00 H new ATOM 0 HD3 ARG A 88 18.584 9.606 -0.540 1.00 0.00 H new ATOM 0 HE ARG A 88 18.047 10.963 1.749 1.00 0.00 H new ATOM 0 HH11 ARG A 88 18.580 7.531 1.115 1.00 0.00 H new ATOM 0 HH12 ARG A 88 19.270 7.225 2.713 1.00 0.00 H new ATOM 0 HH21 ARG A 88 18.936 10.562 3.798 1.00 0.00 H new ATOM 0 HH22 ARG A 88 19.471 8.933 4.225 1.00 0.00 H new ATOM 1257 N GLY A 89 16.008 7.926 -4.576 1.00 0.00 N ATOM 1258 CA GLY A 89 15.159 7.397 -5.628 1.00 0.00 C ATOM 1259 C GLY A 89 14.327 8.473 -6.297 1.00 0.00 C ATOM 1260 O GLY A 89 13.158 8.256 -6.613 1.00 0.00 O ATOM 0 H GLY A 89 17.009 7.867 -4.763 1.00 0.00 H new ATOM 0 HA2 GLY A 89 15.778 6.903 -6.377 1.00 0.00 H new ATOM 0 HA3 GLY A 89 14.498 6.638 -5.210 1.00 0.00 H new ATOM 1264 N ALA A 90 14.930 9.638 -6.511 1.00 0.00 N ATOM 1265 CA ALA A 90 14.237 10.751 -7.147 1.00 0.00 C ATOM 1266 C ALA A 90 14.736 10.967 -8.571 1.00 0.00 C ATOM 1267 O ALA A 90 13.957 11.279 -9.472 1.00 0.00 O ATOM 1268 CB ALA A 90 14.413 12.020 -6.326 1.00 0.00 C ATOM 0 H ALA A 90 15.897 9.835 -6.253 1.00 0.00 H new ATOM 0 HA ALA A 90 13.176 10.506 -7.195 1.00 0.00 H new ATOM 0 HB1 ALA A 90 13.890 12.844 -6.813 1.00 0.00 H new ATOM 0 HB2 ALA A 90 14.001 11.868 -5.328 1.00 0.00 H new ATOM 0 HB3 ALA A 90 15.474 12.259 -6.248 1.00 0.00 H new ATOM 1274 N GLY A 91 16.040 10.800 -8.769 1.00 0.00 N ATOM 1275 CA GLY A 91 16.620 10.982 -10.087 1.00 0.00 C ATOM 1276 C GLY A 91 17.174 12.379 -10.289 1.00 0.00 C ATOM 1277 O GLY A 91 17.635 12.718 -11.378 1.00 0.00 O ATOM 0 H GLY A 91 16.705 10.542 -8.040 1.00 0.00 H new ATOM 0 HA2 GLY A 91 17.418 10.254 -10.233 1.00 0.00 H new ATOM 0 HA3 GLY A 91 15.862 10.782 -10.845 1.00 0.00 H new ATOM 1281 N GLN A 92 17.126 13.190 -9.237 1.00 0.00 N ATOM 1282 CA GLN A 92 17.625 14.559 -9.306 1.00 0.00 C ATOM 1283 C GLN A 92 18.282 14.965 -7.991 1.00 0.00 C ATOM 1284 O GLN A 92 17.842 14.562 -6.915 1.00 0.00 O ATOM 1285 CB GLN A 92 16.485 15.523 -9.640 1.00 0.00 C ATOM 1286 CG GLN A 92 16.025 15.443 -11.086 1.00 0.00 C ATOM 1287 CD GLN A 92 14.577 15.858 -11.262 1.00 0.00 C ATOM 1288 OE1 GLN A 92 14.281 17.019 -11.544 1.00 0.00 O ATOM 1289 NE2 GLN A 92 13.665 14.907 -11.094 1.00 0.00 N ATOM 0 H GLN A 92 16.747 12.924 -8.328 1.00 0.00 H new ATOM 0 HA GLN A 92 18.375 14.607 -10.096 1.00 0.00 H new ATOM 0 HB2 GLN A 92 15.639 15.312 -8.986 1.00 0.00 H new ATOM 0 HB3 GLN A 92 16.807 16.542 -9.426 1.00 0.00 H new ATOM 0 HG2 GLN A 92 16.659 16.082 -11.701 1.00 0.00 H new ATOM 0 HG3 GLN A 92 16.153 14.423 -11.448 1.00 0.00 H new ATOM 0 HE21 GLN A 92 13.955 13.957 -10.861 1.00 0.00 H new ATOM 0 HE22 GLN A 92 12.674 15.126 -11.198 1.00 0.00 H new ATOM 1298 N ALA A 93 19.338 15.767 -8.086 1.00 0.00 N ATOM 1299 CA ALA A 93 20.055 16.229 -6.904 1.00 0.00 C ATOM 1300 C ALA A 93 20.622 17.628 -7.118 1.00 0.00 C ATOM 1301 O ALA A 93 20.689 18.116 -8.247 1.00 0.00 O ATOM 1302 CB ALA A 93 21.168 15.255 -6.547 1.00 0.00 C ATOM 0 H ALA A 93 19.716 16.110 -8.969 1.00 0.00 H new ATOM 0 HA ALA A 93 19.348 16.275 -6.076 1.00 0.00 H new ATOM 0 HB1 ALA A 93 21.695 15.613 -5.662 1.00 0.00 H new ATOM 0 HB2 ALA A 93 20.741 14.273 -6.342 1.00 0.00 H new ATOM 0 HB3 ALA A 93 21.867 15.180 -7.380 1.00 0.00 H new ATOM 1308 N LYS A 94 21.028 18.270 -6.028 1.00 0.00 N ATOM 1309 CA LYS A 94 21.590 19.614 -6.096 1.00 0.00 C ATOM 1310 C LYS A 94 23.012 19.581 -6.647 1.00 0.00 C ATOM 1311 O LYS A 94 23.960 19.274 -5.925 1.00 0.00 O ATOM 1312 CB LYS A 94 21.584 20.262 -4.709 1.00 0.00 C ATOM 1313 CG LYS A 94 20.206 20.711 -4.254 1.00 0.00 C ATOM 1314 CD LYS A 94 20.229 21.215 -2.821 1.00 0.00 C ATOM 1315 CE LYS A 94 18.955 21.970 -2.475 1.00 0.00 C ATOM 1316 NZ LYS A 94 18.920 23.318 -3.108 1.00 0.00 N ATOM 0 H LYS A 94 20.978 17.881 -5.086 1.00 0.00 H new ATOM 0 HA LYS A 94 20.971 20.207 -6.770 1.00 0.00 H new ATOM 0 HB2 LYS A 94 21.984 19.553 -3.984 1.00 0.00 H new ATOM 0 HB3 LYS A 94 22.253 21.122 -4.716 1.00 0.00 H new ATOM 0 HG2 LYS A 94 19.844 21.500 -4.913 1.00 0.00 H new ATOM 0 HG3 LYS A 94 19.506 19.880 -4.337 1.00 0.00 H new ATOM 0 HD2 LYS A 94 20.350 20.373 -2.140 1.00 0.00 H new ATOM 0 HD3 LYS A 94 21.090 21.868 -2.678 1.00 0.00 H new ATOM 0 HE2 LYS A 94 18.090 21.393 -2.802 1.00 0.00 H new ATOM 0 HE3 LYS A 94 18.877 22.075 -1.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 94 18.147 23.876 -2.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 94 19.825 23.803 -2.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 94 18.764 23.217 -4.131 1.00 0.00 H new