USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 466 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 48 CYS SG : rot -175:sc= -2.06 USER MOD Set 1.2: A 51 CYS SG : rot -128:sc= 1.06 USER MOD Set 1.3: A 70 CYS SG : rot 140:sc= -1.14 USER MOD Set 1.4: A 73 CYS SG : rot -59:sc= 1.83 USER MOD Set 2.1: A 31 CYS SG : rot 140:sc= 0.757 USER MOD Set 2.2: A 34 CYS SG : rot -66:sc= 1.34 USER MOD Set 2.3: A 84 CYS SG : rot 147:sc= 0.444 USER MOD Set 2.4: A 87 CYS SG : rot -131:sc= 1.42 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.00417 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 X(o=0,f=-0.41) USER MOD Single : A 43 THR OG1 : rot 176:sc= -1.13 USER MOD Single : A 44 LYS NZ :NH3+ -158:sc= -0.0216 (180deg=-0.531) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 49 HIS : no HD1:sc= -0.127 X(o=-0.13,f=-0.32) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= -0.546 USER MOD Single : A 56 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl -109:sc= -1.54 (180deg=-5.43!) USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot 180:sc= 0.00648 USER MOD Single : A 78 SER OG : rot -42:sc= 0.388 USER MOD Single : A 82 SER OG : rot 147:sc= -0.942 USER MOD Single : A 92 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 381 N MET A 28 19.548 22.120 -9.172 1.00 0.00 N ATOM 382 CA MET A 28 18.948 20.792 -9.191 1.00 0.00 C ATOM 383 C MET A 28 19.092 20.150 -10.567 1.00 0.00 C ATOM 384 O MET A 28 18.528 20.632 -11.550 1.00 0.00 O ATOM 385 CB MET A 28 17.470 20.871 -8.805 1.00 0.00 C ATOM 386 CG MET A 28 17.239 21.340 -7.378 1.00 0.00 C ATOM 387 SD MET A 28 15.760 20.618 -6.640 1.00 0.00 S ATOM 388 CE MET A 28 16.466 19.229 -5.757 1.00 0.00 C ATOM 0 HA MET A 28 19.474 20.173 -8.464 1.00 0.00 H new ATOM 0 HB2 MET A 28 16.960 21.550 -9.489 1.00 0.00 H new ATOM 0 HB3 MET A 28 17.016 19.888 -8.934 1.00 0.00 H new ATOM 0 HG2 MET A 28 18.106 21.082 -6.770 1.00 0.00 H new ATOM 0 HG3 MET A 28 17.153 22.427 -7.366 1.00 0.00 H new ATOM 0 HE1 MET A 28 15.674 18.681 -5.247 1.00 0.00 H new ATOM 0 HE2 MET A 28 16.969 18.567 -6.462 1.00 0.00 H new ATOM 0 HE3 MET A 28 17.186 19.592 -5.024 1.00 0.00 H new ATOM 398 N ASP A 29 19.851 19.061 -10.631 1.00 0.00 N ATOM 399 CA ASP A 29 20.068 18.353 -11.887 1.00 0.00 C ATOM 400 C ASP A 29 20.158 16.848 -11.654 1.00 0.00 C ATOM 401 O ASP A 29 20.249 16.389 -10.514 1.00 0.00 O ATOM 402 CB ASP A 29 21.345 18.853 -12.565 1.00 0.00 C ATOM 403 CG ASP A 29 21.265 18.778 -14.077 1.00 0.00 C ATOM 404 OD1 ASP A 29 20.152 18.940 -14.621 1.00 0.00 O ATOM 405 OD2 ASP A 29 22.315 18.559 -14.716 1.00 0.00 O ATOM 0 H ASP A 29 20.326 18.650 -9.828 1.00 0.00 H new ATOM 0 HA ASP A 29 19.217 18.552 -12.539 1.00 0.00 H new ATOM 0 HB2 ASP A 29 21.533 19.884 -12.265 1.00 0.00 H new ATOM 0 HB3 ASP A 29 22.192 18.261 -12.219 1.00 0.00 H new ATOM 410 N THR A 30 20.129 16.083 -12.741 1.00 0.00 N ATOM 411 CA THR A 30 20.205 14.630 -12.655 1.00 0.00 C ATOM 412 C THR A 30 21.238 14.193 -11.623 1.00 0.00 C ATOM 413 O THR A 30 22.377 14.660 -11.633 1.00 0.00 O ATOM 414 CB THR A 30 20.560 14.004 -14.017 1.00 0.00 C ATOM 415 OG1 THR A 30 19.726 14.556 -15.042 1.00 0.00 O ATOM 416 CG2 THR A 30 20.392 12.493 -13.979 1.00 0.00 C ATOM 0 H THR A 30 20.053 16.446 -13.691 1.00 0.00 H new ATOM 0 HA THR A 30 19.219 14.280 -12.349 1.00 0.00 H new ATOM 0 HB THR A 30 21.603 14.232 -14.236 1.00 0.00 H new ATOM 0 HG1 THR A 30 19.959 14.154 -15.905 1.00 0.00 H new ATOM 0 HG21 THR A 30 20.648 12.074 -14.952 1.00 0.00 H new ATOM 0 HG22 THR A 30 21.050 12.073 -13.218 1.00 0.00 H new ATOM 0 HG23 THR A 30 19.357 12.248 -13.740 1.00 0.00 H new ATOM 424 N CYS A 31 20.834 13.293 -10.732 1.00 0.00 N ATOM 425 CA CYS A 31 21.725 12.792 -9.693 1.00 0.00 C ATOM 426 C CYS A 31 23.060 12.353 -10.286 1.00 0.00 C ATOM 427 O CYS A 31 23.176 12.148 -11.494 1.00 0.00 O ATOM 428 CB CYS A 31 21.073 11.622 -8.954 1.00 0.00 C ATOM 429 SG CYS A 31 21.888 11.186 -7.384 1.00 0.00 S ATOM 0 H CYS A 31 19.895 12.896 -10.709 1.00 0.00 H new ATOM 0 HA CYS A 31 21.910 13.601 -8.987 1.00 0.00 H new ATOM 0 HB2 CYS A 31 20.030 11.869 -8.753 1.00 0.00 H new ATOM 0 HB3 CYS A 31 21.074 10.749 -9.606 1.00 0.00 H new ATOM 0 HG CYS A 31 20.987 10.902 -6.492 1.00 0.00 H new ATOM 434 N GLU A 32 24.065 12.210 -9.427 1.00 0.00 N ATOM 435 CA GLU A 32 25.392 11.795 -9.867 1.00 0.00 C ATOM 436 C GLU A 32 25.764 10.440 -9.272 1.00 0.00 C ATOM 437 O GLU A 32 26.521 9.675 -9.869 1.00 0.00 O ATOM 438 CB GLU A 32 26.435 12.842 -9.470 1.00 0.00 C ATOM 439 CG GLU A 32 26.122 14.238 -9.984 1.00 0.00 C ATOM 440 CD GLU A 32 27.271 15.206 -9.778 1.00 0.00 C ATOM 441 OE1 GLU A 32 27.824 15.240 -8.659 1.00 0.00 O ATOM 442 OE2 GLU A 32 27.617 15.928 -10.736 1.00 0.00 O ATOM 0 H GLU A 32 23.985 12.375 -8.424 1.00 0.00 H new ATOM 0 HA GLU A 32 25.374 11.703 -10.953 1.00 0.00 H new ATOM 0 HB2 GLU A 32 26.511 12.873 -8.383 1.00 0.00 H new ATOM 0 HB3 GLU A 32 27.409 12.534 -9.849 1.00 0.00 H new ATOM 0 HG2 GLU A 32 25.882 14.185 -11.046 1.00 0.00 H new ATOM 0 HG3 GLU A 32 25.236 14.618 -9.476 1.00 0.00 H new ATOM 449 N ARG A 33 25.226 10.151 -8.091 1.00 0.00 N ATOM 450 CA ARG A 33 25.502 8.890 -7.414 1.00 0.00 C ATOM 451 C ARG A 33 24.783 7.734 -8.103 1.00 0.00 C ATOM 452 O ARG A 33 25.371 6.679 -8.344 1.00 0.00 O ATOM 453 CB ARG A 33 25.073 8.969 -5.948 1.00 0.00 C ATOM 454 CG ARG A 33 25.884 8.074 -5.026 1.00 0.00 C ATOM 455 CD ARG A 33 25.605 8.381 -3.563 1.00 0.00 C ATOM 456 NE ARG A 33 26.356 7.505 -2.667 1.00 0.00 N ATOM 457 CZ ARG A 33 27.638 7.682 -2.371 1.00 0.00 C ATOM 458 NH1 ARG A 33 28.310 8.697 -2.897 1.00 0.00 N ATOM 459 NH2 ARG A 33 28.252 6.842 -1.547 1.00 0.00 N ATOM 0 H ARG A 33 24.597 10.773 -7.584 1.00 0.00 H new ATOM 0 HA ARG A 33 26.576 8.708 -7.462 1.00 0.00 H new ATOM 0 HB2 ARG A 33 25.161 10.001 -5.608 1.00 0.00 H new ATOM 0 HB3 ARG A 33 24.020 8.696 -5.871 1.00 0.00 H new ATOM 0 HG2 ARG A 33 25.648 7.030 -5.231 1.00 0.00 H new ATOM 0 HG3 ARG A 33 26.946 8.207 -5.230 1.00 0.00 H new ATOM 0 HD2 ARG A 33 25.863 9.419 -3.355 1.00 0.00 H new ATOM 0 HD3 ARG A 33 24.538 8.272 -3.367 1.00 0.00 H new ATOM 0 HE ARG A 33 25.869 6.714 -2.246 1.00 0.00 H new ATOM 0 HH11 ARG A 33 27.842 9.345 -3.531 1.00 0.00 H new ATOM 0 HH12 ARG A 33 29.295 8.830 -2.667 1.00 0.00 H new ATOM 0 HH21 ARG A 33 27.739 6.060 -1.141 1.00 0.00 H new ATOM 0 HH22 ARG A 33 29.237 6.979 -1.320 1.00 0.00 H new ATOM 473 N CYS A 34 23.509 7.940 -8.418 1.00 0.00 N ATOM 474 CA CYS A 34 22.709 6.915 -9.079 1.00 0.00 C ATOM 475 C CYS A 34 22.602 7.191 -10.576 1.00 0.00 C ATOM 476 O CYS A 34 22.171 6.333 -11.346 1.00 0.00 O ATOM 477 CB CYS A 34 21.311 6.852 -8.460 1.00 0.00 C ATOM 478 SG CYS A 34 20.331 8.372 -8.679 1.00 0.00 S ATOM 0 H CYS A 34 23.008 8.807 -8.226 1.00 0.00 H new ATOM 0 HA CYS A 34 23.205 5.955 -8.938 1.00 0.00 H new ATOM 0 HB2 CYS A 34 20.768 6.016 -8.900 1.00 0.00 H new ATOM 0 HB3 CYS A 34 21.406 6.644 -7.394 1.00 0.00 H new ATOM 0 HG CYS A 34 20.878 9.342 -8.008 1.00 0.00 H new ATOM 483 N ASN A 35 22.998 8.393 -10.981 1.00 0.00 N ATOM 484 CA ASN A 35 22.947 8.782 -12.385 1.00 0.00 C ATOM 485 C ASN A 35 21.508 8.802 -12.892 1.00 0.00 C ATOM 486 O ASN A 35 21.222 8.351 -14.000 1.00 0.00 O ATOM 487 CB ASN A 35 23.784 7.822 -13.233 1.00 0.00 C ATOM 488 CG ASN A 35 25.272 7.990 -12.997 1.00 0.00 C ATOM 489 OD1 ASN A 35 25.930 8.796 -13.655 1.00 0.00 O ATOM 490 ND2 ASN A 35 25.811 7.227 -12.053 1.00 0.00 N ATOM 0 H ASN A 35 23.358 9.115 -10.356 1.00 0.00 H new ATOM 0 HA ASN A 35 23.359 9.787 -12.472 1.00 0.00 H new ATOM 0 HB2 ASN A 35 23.496 6.796 -13.006 1.00 0.00 H new ATOM 0 HB3 ASN A 35 23.565 7.988 -14.288 1.00 0.00 H new ATOM 0 HD21 ASN A 35 26.808 7.296 -11.849 1.00 0.00 H new ATOM 0 HD22 ASN A 35 25.228 6.572 -11.532 1.00 0.00 H new ATOM 497 N GLY A 36 20.604 9.331 -12.071 1.00 0.00 N ATOM 498 CA GLY A 36 19.206 9.401 -12.453 1.00 0.00 C ATOM 499 C GLY A 36 18.552 8.034 -12.513 1.00 0.00 C ATOM 500 O GLY A 36 17.647 7.805 -13.316 1.00 0.00 O ATOM 0 H GLY A 36 20.816 9.712 -11.149 1.00 0.00 H new ATOM 0 HA2 GLY A 36 18.669 10.026 -11.740 1.00 0.00 H new ATOM 0 HA3 GLY A 36 19.122 9.883 -13.427 1.00 0.00 H new ATOM 504 N LYS A 37 19.011 7.123 -11.663 1.00 0.00 N ATOM 505 CA LYS A 37 18.466 5.771 -11.621 1.00 0.00 C ATOM 506 C LYS A 37 17.557 5.588 -10.410 1.00 0.00 C ATOM 507 O LYS A 37 16.442 5.083 -10.530 1.00 0.00 O ATOM 508 CB LYS A 37 19.599 4.743 -11.582 1.00 0.00 C ATOM 509 CG LYS A 37 20.322 4.583 -12.909 1.00 0.00 C ATOM 510 CD LYS A 37 19.550 3.684 -13.859 1.00 0.00 C ATOM 511 CE LYS A 37 19.664 2.221 -13.459 1.00 0.00 C ATOM 512 NZ LYS A 37 20.909 1.597 -13.986 1.00 0.00 N ATOM 0 H LYS A 37 19.760 7.296 -10.993 1.00 0.00 H new ATOM 0 HA LYS A 37 17.875 5.616 -12.524 1.00 0.00 H new ATOM 0 HB2 LYS A 37 20.319 5.037 -10.819 1.00 0.00 H new ATOM 0 HB3 LYS A 37 19.192 3.778 -11.281 1.00 0.00 H new ATOM 0 HG2 LYS A 37 20.464 5.562 -13.367 1.00 0.00 H new ATOM 0 HG3 LYS A 37 21.314 4.165 -12.736 1.00 0.00 H new ATOM 0 HD2 LYS A 37 18.501 3.979 -13.869 1.00 0.00 H new ATOM 0 HD3 LYS A 37 19.927 3.815 -14.873 1.00 0.00 H new ATOM 0 HE2 LYS A 37 19.649 2.140 -12.372 1.00 0.00 H new ATOM 0 HE3 LYS A 37 18.798 1.674 -13.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 20.949 0.600 -13.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 20.912 1.652 -15.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 21.737 2.103 -13.610 1.00 0.00 H new ATOM 526 N GLY A 38 18.042 6.003 -9.244 1.00 0.00 N ATOM 527 CA GLY A 38 17.259 5.877 -8.028 1.00 0.00 C ATOM 528 C GLY A 38 17.697 4.702 -7.176 1.00 0.00 C ATOM 529 O GLY A 38 16.882 4.088 -6.488 1.00 0.00 O ATOM 0 H GLY A 38 18.963 6.424 -9.119 1.00 0.00 H new ATOM 0 HA2 GLY A 38 17.345 6.795 -7.447 1.00 0.00 H new ATOM 0 HA3 GLY A 38 16.207 5.762 -8.287 1.00 0.00 H new ATOM 533 N ASN A 39 18.987 4.386 -7.224 1.00 0.00 N ATOM 534 CA ASN A 39 19.530 3.274 -6.452 1.00 0.00 C ATOM 535 C ASN A 39 21.027 3.456 -6.216 1.00 0.00 C ATOM 536 O ASN A 39 21.708 4.134 -6.984 1.00 0.00 O ATOM 537 CB ASN A 39 19.274 1.950 -7.175 1.00 0.00 C ATOM 538 CG ASN A 39 20.229 1.729 -8.331 1.00 0.00 C ATOM 539 OD1 ASN A 39 20.332 2.559 -9.234 1.00 0.00 O ATOM 540 ND2 ASN A 39 20.934 0.603 -8.309 1.00 0.00 N ATOM 0 H ASN A 39 19.675 4.884 -7.789 1.00 0.00 H new ATOM 0 HA ASN A 39 19.027 3.255 -5.485 1.00 0.00 H new ATOM 0 HB2 ASN A 39 19.370 1.128 -6.466 1.00 0.00 H new ATOM 0 HB3 ASN A 39 18.249 1.934 -7.546 1.00 0.00 H new ATOM 0 HD21 ASN A 39 21.593 0.399 -9.061 1.00 0.00 H new ATOM 0 HD22 ASN A 39 20.817 -0.057 -7.540 1.00 0.00 H new ATOM 547 N GLU A 40 21.531 2.845 -5.149 1.00 0.00 N ATOM 548 CA GLU A 40 22.946 2.940 -4.812 1.00 0.00 C ATOM 549 C GLU A 40 23.809 2.321 -5.908 1.00 0.00 C ATOM 550 O GLU A 40 23.488 1.272 -6.468 1.00 0.00 O ATOM 551 CB GLU A 40 23.224 2.246 -3.477 1.00 0.00 C ATOM 552 CG GLU A 40 22.804 3.064 -2.267 1.00 0.00 C ATOM 553 CD GLU A 40 23.676 2.802 -1.055 1.00 0.00 C ATOM 554 OE1 GLU A 40 24.849 2.414 -1.239 1.00 0.00 O ATOM 555 OE2 GLU A 40 23.186 2.986 0.079 1.00 0.00 O ATOM 0 H GLU A 40 20.981 2.279 -4.503 1.00 0.00 H new ATOM 0 HA GLU A 40 23.201 3.996 -4.724 1.00 0.00 H new ATOM 0 HB2 GLU A 40 22.701 1.290 -3.458 1.00 0.00 H new ATOM 0 HB3 GLU A 40 24.290 2.028 -3.405 1.00 0.00 H new ATOM 0 HG2 GLU A 40 22.845 4.124 -2.518 1.00 0.00 H new ATOM 0 HG3 GLU A 40 21.767 2.835 -2.020 1.00 0.00 H new ATOM 562 N PRO A 41 24.931 2.985 -6.224 1.00 0.00 N ATOM 563 CA PRO A 41 25.863 2.520 -7.255 1.00 0.00 C ATOM 564 C PRO A 41 26.611 1.260 -6.834 1.00 0.00 C ATOM 565 O PRO A 41 27.577 0.855 -7.480 1.00 0.00 O ATOM 566 CB PRO A 41 26.835 3.693 -7.410 1.00 0.00 C ATOM 567 CG PRO A 41 26.783 4.403 -6.101 1.00 0.00 C ATOM 568 CD PRO A 41 25.375 4.242 -5.598 1.00 0.00 C ATOM 0 HA PRO A 41 25.349 2.250 -8.178 1.00 0.00 H new ATOM 0 HB2 PRO A 41 27.844 3.345 -7.632 1.00 0.00 H new ATOM 0 HB3 PRO A 41 26.537 4.349 -8.228 1.00 0.00 H new ATOM 0 HG2 PRO A 41 27.499 3.978 -5.398 1.00 0.00 H new ATOM 0 HG3 PRO A 41 27.038 5.456 -6.218 1.00 0.00 H new ATOM 0 HD2 PRO A 41 25.341 4.183 -4.510 1.00 0.00 H new ATOM 0 HD3 PRO A 41 24.745 5.082 -5.891 1.00 0.00 H new ATOM 576 N GLY A 42 26.158 0.644 -5.746 1.00 0.00 N ATOM 577 CA GLY A 42 26.797 -0.564 -5.258 1.00 0.00 C ATOM 578 C GLY A 42 25.842 -1.454 -4.487 1.00 0.00 C ATOM 579 O GLY A 42 26.217 -2.054 -3.479 1.00 0.00 O ATOM 0 H GLY A 42 25.360 0.960 -5.194 1.00 0.00 H new ATOM 0 HA2 GLY A 42 27.207 -1.120 -6.101 1.00 0.00 H new ATOM 0 HA3 GLY A 42 27.636 -0.294 -4.616 1.00 0.00 H new ATOM 583 N THR A 43 24.602 -1.539 -4.960 1.00 0.00 N ATOM 584 CA THR A 43 23.590 -2.359 -4.307 1.00 0.00 C ATOM 585 C THR A 43 22.882 -3.261 -5.311 1.00 0.00 C ATOM 586 O THR A 43 23.196 -3.251 -6.501 1.00 0.00 O ATOM 587 CB THR A 43 22.542 -1.490 -3.586 1.00 0.00 C ATOM 588 OG1 THR A 43 22.000 -0.523 -4.493 1.00 0.00 O ATOM 589 CG2 THR A 43 23.158 -0.781 -2.389 1.00 0.00 C ATOM 0 H THR A 43 24.275 -1.050 -5.793 1.00 0.00 H new ATOM 0 HA THR A 43 24.108 -2.975 -3.572 1.00 0.00 H new ATOM 0 HB THR A 43 21.744 -2.142 -3.231 1.00 0.00 H new ATOM 0 HG1 THR A 43 21.289 -0.018 -4.046 1.00 0.00 H new ATOM 0 HG21 THR A 43 22.399 -0.173 -1.896 1.00 0.00 H new ATOM 0 HG22 THR A 43 23.544 -1.520 -1.687 1.00 0.00 H new ATOM 0 HG23 THR A 43 23.973 -0.140 -2.725 1.00 0.00 H new ATOM 597 N LYS A 44 21.923 -4.042 -4.824 1.00 0.00 N ATOM 598 CA LYS A 44 21.167 -4.950 -5.679 1.00 0.00 C ATOM 599 C LYS A 44 19.712 -4.506 -5.792 1.00 0.00 C ATOM 600 O LYS A 44 19.204 -3.784 -4.934 1.00 0.00 O ATOM 601 CB LYS A 44 21.235 -6.376 -5.128 1.00 0.00 C ATOM 602 CG LYS A 44 22.625 -6.985 -5.185 1.00 0.00 C ATOM 603 CD LYS A 44 22.865 -7.937 -4.025 1.00 0.00 C ATOM 604 CE LYS A 44 22.313 -9.323 -4.319 1.00 0.00 C ATOM 605 NZ LYS A 44 20.840 -9.391 -4.106 1.00 0.00 N ATOM 0 H LYS A 44 21.651 -4.064 -3.841 1.00 0.00 H new ATOM 0 HA LYS A 44 21.613 -4.929 -6.673 1.00 0.00 H new ATOM 0 HB2 LYS A 44 20.891 -6.374 -4.094 1.00 0.00 H new ATOM 0 HB3 LYS A 44 20.548 -7.007 -5.691 1.00 0.00 H new ATOM 0 HG2 LYS A 44 22.751 -7.519 -6.127 1.00 0.00 H new ATOM 0 HG3 LYS A 44 23.372 -6.191 -5.166 1.00 0.00 H new ATOM 0 HD2 LYS A 44 23.934 -8.005 -3.824 1.00 0.00 H new ATOM 0 HD3 LYS A 44 22.396 -7.541 -3.124 1.00 0.00 H new ATOM 0 HE2 LYS A 44 22.544 -9.595 -5.349 1.00 0.00 H new ATOM 0 HE3 LYS A 44 22.807 -10.054 -3.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 20.557 -10.379 -3.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 20.583 -8.820 -3.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 20.350 -9.021 -4.946 1.00 0.00 H new ATOM 619 N VAL A 45 19.046 -4.943 -6.856 1.00 0.00 N ATOM 620 CA VAL A 45 17.648 -4.593 -7.080 1.00 0.00 C ATOM 621 C VAL A 45 16.896 -5.736 -7.751 1.00 0.00 C ATOM 622 O VAL A 45 17.484 -6.537 -8.478 1.00 0.00 O ATOM 623 CB VAL A 45 17.519 -3.328 -7.949 1.00 0.00 C ATOM 624 CG1 VAL A 45 18.635 -3.273 -8.981 1.00 0.00 C ATOM 625 CG2 VAL A 45 16.156 -3.282 -8.623 1.00 0.00 C ATOM 0 H VAL A 45 19.452 -5.540 -7.577 1.00 0.00 H new ATOM 0 HA VAL A 45 17.209 -4.399 -6.101 1.00 0.00 H new ATOM 0 HB VAL A 45 17.610 -2.454 -7.304 1.00 0.00 H new ATOM 0 HG11 VAL A 45 18.527 -2.372 -9.586 1.00 0.00 H new ATOM 0 HG12 VAL A 45 19.599 -3.256 -8.473 1.00 0.00 H new ATOM 0 HG13 VAL A 45 18.579 -4.151 -9.625 1.00 0.00 H new ATOM 0 HG21 VAL A 45 16.082 -2.382 -9.233 1.00 0.00 H new ATOM 0 HG22 VAL A 45 16.033 -4.161 -9.256 1.00 0.00 H new ATOM 0 HG23 VAL A 45 15.375 -3.271 -7.863 1.00 0.00 H new ATOM 635 N GLN A 46 15.592 -5.806 -7.503 1.00 0.00 N ATOM 636 CA GLN A 46 14.759 -6.852 -8.084 1.00 0.00 C ATOM 637 C GLN A 46 13.840 -6.282 -9.159 1.00 0.00 C ATOM 638 O GLN A 46 13.636 -5.070 -9.237 1.00 0.00 O ATOM 639 CB GLN A 46 13.929 -7.535 -6.996 1.00 0.00 C ATOM 640 CG GLN A 46 14.722 -7.863 -5.741 1.00 0.00 C ATOM 641 CD GLN A 46 15.118 -9.324 -5.666 1.00 0.00 C ATOM 642 OE1 GLN A 46 16.226 -9.700 -6.049 1.00 0.00 O ATOM 643 NE2 GLN A 46 14.212 -10.158 -5.169 1.00 0.00 N ATOM 0 H GLN A 46 15.090 -5.151 -6.904 1.00 0.00 H new ATOM 0 HA GLN A 46 15.415 -7.589 -8.547 1.00 0.00 H new ATOM 0 HB2 GLN A 46 13.093 -6.888 -6.729 1.00 0.00 H new ATOM 0 HB3 GLN A 46 13.505 -8.455 -7.398 1.00 0.00 H new ATOM 0 HG2 GLN A 46 15.620 -7.245 -5.711 1.00 0.00 H new ATOM 0 HG3 GLN A 46 14.129 -7.606 -4.863 1.00 0.00 H new ATOM 0 HE21 GLN A 46 13.306 -9.803 -4.863 1.00 0.00 H new ATOM 0 HE22 GLN A 46 14.422 -11.153 -5.093 1.00 0.00 H new ATOM 652 N HIS A 47 13.286 -7.164 -9.986 1.00 0.00 N ATOM 653 CA HIS A 47 12.388 -6.748 -11.057 1.00 0.00 C ATOM 654 C HIS A 47 10.936 -6.772 -10.588 1.00 0.00 C ATOM 655 O HIS A 47 10.411 -7.820 -10.212 1.00 0.00 O ATOM 656 CB HIS A 47 12.557 -7.655 -12.275 1.00 0.00 C ATOM 657 CG HIS A 47 11.544 -7.410 -13.351 1.00 0.00 C ATOM 658 ND1 HIS A 47 11.600 -6.329 -14.205 1.00 0.00 N ATOM 659 CD2 HIS A 47 10.446 -8.115 -13.710 1.00 0.00 C ATOM 660 CE1 HIS A 47 10.579 -6.379 -15.042 1.00 0.00 C ATOM 661 NE2 HIS A 47 9.863 -7.453 -14.762 1.00 0.00 N ATOM 0 H HIS A 47 13.443 -8.170 -9.935 1.00 0.00 H new ATOM 0 HA HIS A 47 12.645 -5.726 -11.336 1.00 0.00 H new ATOM 0 HB2 HIS A 47 13.555 -7.512 -12.688 1.00 0.00 H new ATOM 0 HB3 HIS A 47 12.491 -8.695 -11.955 1.00 0.00 H new ATOM 0 HD2 HIS A 47 10.094 -9.028 -13.254 1.00 0.00 H new ATOM 0 HE1 HIS A 47 10.366 -5.663 -15.822 1.00 0.00 H new ATOM 0 HE2 HIS A 47 9.015 -7.743 -15.248 1.00 0.00 H new ATOM 669 N CYS A 48 10.292 -5.609 -10.612 1.00 0.00 N ATOM 670 CA CYS A 48 8.902 -5.496 -10.188 1.00 0.00 C ATOM 671 C CYS A 48 7.962 -6.061 -11.249 1.00 0.00 C ATOM 672 O CYS A 48 7.942 -5.594 -12.389 1.00 0.00 O ATOM 673 CB CYS A 48 8.550 -4.034 -9.907 1.00 0.00 C ATOM 674 SG CYS A 48 6.976 -3.805 -9.019 1.00 0.00 S ATOM 0 H CYS A 48 10.711 -4.732 -10.921 1.00 0.00 H new ATOM 0 HA CYS A 48 8.779 -6.075 -9.273 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.353 -3.584 -9.323 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.503 -3.495 -10.853 1.00 0.00 H new ATOM 0 HG CYS A 48 6.713 -2.536 -8.922 1.00 0.00 H new ATOM 679 N HIS A 49 7.185 -7.070 -10.867 1.00 0.00 N ATOM 680 CA HIS A 49 6.242 -7.699 -11.785 1.00 0.00 C ATOM 681 C HIS A 49 4.961 -6.879 -11.894 1.00 0.00 C ATOM 682 O HIS A 49 4.339 -6.819 -12.955 1.00 0.00 O ATOM 683 CB HIS A 49 5.915 -9.118 -11.319 1.00 0.00 C ATOM 684 CG HIS A 49 6.901 -10.144 -11.786 1.00 0.00 C ATOM 685 ND1 HIS A 49 7.407 -10.173 -13.068 1.00 0.00 N ATOM 686 CD2 HIS A 49 7.476 -11.181 -11.133 1.00 0.00 C ATOM 687 CE1 HIS A 49 8.249 -11.185 -13.184 1.00 0.00 C ATOM 688 NE2 HIS A 49 8.309 -11.812 -12.023 1.00 0.00 N ATOM 0 H HIS A 49 7.190 -7.469 -9.928 1.00 0.00 H new ATOM 0 HA HIS A 49 6.707 -7.746 -12.770 1.00 0.00 H new ATOM 0 HB2 HIS A 49 5.875 -9.134 -10.230 1.00 0.00 H new ATOM 0 HB3 HIS A 49 4.922 -9.390 -11.678 1.00 0.00 H new ATOM 0 HD2 HIS A 49 7.310 -11.460 -10.103 1.00 0.00 H new ATOM 0 HE1 HIS A 49 8.795 -11.454 -14.076 1.00 0.00 H new ATOM 0 HE2 HIS A 49 8.881 -12.632 -11.821 1.00 0.00 H new ATOM 696 N TYR A 50 4.572 -6.248 -10.792 1.00 0.00 N ATOM 697 CA TYR A 50 3.363 -5.434 -10.763 1.00 0.00 C ATOM 698 C TYR A 50 3.222 -4.622 -12.047 1.00 0.00 C ATOM 699 O TYR A 50 2.227 -4.738 -12.763 1.00 0.00 O ATOM 700 CB TYR A 50 3.383 -4.497 -9.554 1.00 0.00 C ATOM 701 CG TYR A 50 2.719 -5.078 -8.326 1.00 0.00 C ATOM 702 CD1 TYR A 50 2.994 -6.376 -7.913 1.00 0.00 C ATOM 703 CD2 TYR A 50 1.815 -4.331 -7.581 1.00 0.00 C ATOM 704 CE1 TYR A 50 2.389 -6.912 -6.792 1.00 0.00 C ATOM 705 CE2 TYR A 50 1.207 -4.858 -6.458 1.00 0.00 C ATOM 706 CZ TYR A 50 1.497 -6.149 -6.068 1.00 0.00 C ATOM 707 OH TYR A 50 0.892 -6.678 -4.951 1.00 0.00 O ATOM 0 H TYR A 50 5.077 -6.285 -9.906 1.00 0.00 H new ATOM 0 HA TYR A 50 2.507 -6.103 -10.682 1.00 0.00 H new ATOM 0 HB2 TYR A 50 4.417 -4.249 -9.314 1.00 0.00 H new ATOM 0 HB3 TYR A 50 2.885 -3.565 -9.819 1.00 0.00 H new ATOM 0 HD1 TYR A 50 3.692 -6.976 -8.478 1.00 0.00 H new ATOM 0 HD2 TYR A 50 1.584 -3.321 -7.885 1.00 0.00 H new ATOM 0 HE1 TYR A 50 2.613 -7.923 -6.485 1.00 0.00 H new ATOM 0 HE2 TYR A 50 0.509 -4.263 -5.889 1.00 0.00 H new ATOM 0 HH TYR A 50 0.293 -6.010 -4.556 1.00 0.00 H new ATOM 717 N CYS A 51 4.226 -3.800 -12.333 1.00 0.00 N ATOM 718 CA CYS A 51 4.217 -2.968 -13.530 1.00 0.00 C ATOM 719 C CYS A 51 5.056 -3.599 -14.637 1.00 0.00 C ATOM 720 O CYS A 51 4.694 -3.546 -15.812 1.00 0.00 O ATOM 721 CB CYS A 51 4.747 -1.569 -13.208 1.00 0.00 C ATOM 722 SG CYS A 51 6.303 -1.563 -12.260 1.00 0.00 S ATOM 0 H CYS A 51 5.057 -3.692 -11.751 1.00 0.00 H new ATOM 0 HA CYS A 51 3.187 -2.888 -13.879 1.00 0.00 H new ATOM 0 HB2 CYS A 51 4.900 -1.027 -14.141 1.00 0.00 H new ATOM 0 HB3 CYS A 51 3.989 -1.026 -12.644 1.00 0.00 H new ATOM 0 HG CYS A 51 6.169 -0.808 -11.210 1.00 0.00 H new ATOM 727 N GLY A 52 6.179 -4.198 -14.253 1.00 0.00 N ATOM 728 CA GLY A 52 7.052 -4.832 -15.225 1.00 0.00 C ATOM 729 C GLY A 52 8.130 -3.895 -15.733 1.00 0.00 C ATOM 730 O GLY A 52 8.739 -4.145 -16.772 1.00 0.00 O ATOM 0 H GLY A 52 6.500 -4.256 -13.287 1.00 0.00 H new ATOM 0 HA2 GLY A 52 7.519 -5.707 -14.773 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.457 -5.187 -16.067 1.00 0.00 H new ATOM 734 N GLY A 53 8.365 -2.812 -14.998 1.00 0.00 N ATOM 735 CA GLY A 53 9.376 -1.850 -15.398 1.00 0.00 C ATOM 736 C GLY A 53 8.777 -0.599 -16.008 1.00 0.00 C ATOM 737 O GLY A 53 9.493 0.232 -16.566 1.00 0.00 O ATOM 0 H GLY A 53 7.874 -2.584 -14.134 1.00 0.00 H new ATOM 0 HA2 GLY A 53 9.976 -1.576 -14.530 1.00 0.00 H new ATOM 0 HA3 GLY A 53 10.050 -2.314 -16.118 1.00 0.00 H new ATOM 741 N SER A 54 7.458 -0.465 -15.905 1.00 0.00 N ATOM 742 CA SER A 54 6.762 0.691 -16.457 1.00 0.00 C ATOM 743 C SER A 54 6.475 1.722 -15.369 1.00 0.00 C ATOM 744 O SER A 54 6.321 2.910 -15.650 1.00 0.00 O ATOM 745 CB SER A 54 5.454 0.256 -17.121 1.00 0.00 C ATOM 746 OG SER A 54 4.442 0.030 -16.155 1.00 0.00 O ATOM 0 H SER A 54 6.851 -1.143 -15.444 1.00 0.00 H new ATOM 0 HA SER A 54 7.407 1.149 -17.207 1.00 0.00 H new ATOM 0 HB2 SER A 54 5.126 1.023 -17.823 1.00 0.00 H new ATOM 0 HB3 SER A 54 5.620 -0.654 -17.698 1.00 0.00 H new ATOM 0 HG SER A 54 3.616 -0.245 -16.605 1.00 0.00 H new ATOM 752 N GLY A 55 6.404 1.258 -14.125 1.00 0.00 N ATOM 753 CA GLY A 55 6.136 2.151 -13.014 1.00 0.00 C ATOM 754 C GLY A 55 4.662 2.475 -12.874 1.00 0.00 C ATOM 755 O GLY A 55 4.298 3.541 -12.378 1.00 0.00 O ATOM 0 H GLY A 55 6.527 0.279 -13.867 1.00 0.00 H new ATOM 0 HA2 GLY A 55 6.494 1.695 -12.091 1.00 0.00 H new ATOM 0 HA3 GLY A 55 6.697 3.076 -13.151 1.00 0.00 H new ATOM 759 N MET A 56 3.810 1.554 -13.313 1.00 0.00 N ATOM 760 CA MET A 56 2.367 1.748 -13.234 1.00 0.00 C ATOM 761 C MET A 56 1.659 0.435 -12.914 1.00 0.00 C ATOM 762 O MET A 56 2.011 -0.616 -13.447 1.00 0.00 O ATOM 763 CB MET A 56 1.835 2.320 -14.549 1.00 0.00 C ATOM 764 CG MET A 56 0.320 2.279 -14.661 1.00 0.00 C ATOM 765 SD MET A 56 -0.501 3.113 -13.289 1.00 0.00 S ATOM 766 CE MET A 56 -0.848 4.710 -14.023 1.00 0.00 C ATOM 0 H MET A 56 4.094 0.666 -13.727 1.00 0.00 H new ATOM 0 HA MET A 56 2.164 2.455 -12.430 1.00 0.00 H new ATOM 0 HB2 MET A 56 2.171 3.352 -14.649 1.00 0.00 H new ATOM 0 HB3 MET A 56 2.268 1.762 -15.380 1.00 0.00 H new ATOM 0 HG2 MET A 56 0.016 2.745 -15.598 1.00 0.00 H new ATOM 0 HG3 MET A 56 -0.010 1.241 -14.700 1.00 0.00 H new ATOM 0 HE1 MET A 56 -1.357 5.342 -13.295 1.00 0.00 H new ATOM 0 HE2 MET A 56 0.087 5.183 -14.324 1.00 0.00 H new ATOM 0 HE3 MET A 56 -1.486 4.578 -14.897 1.00 0.00 H new ATOM 776 N GLU A 57 0.660 0.505 -12.039 1.00 0.00 N ATOM 777 CA GLU A 57 -0.096 -0.680 -11.649 1.00 0.00 C ATOM 778 C GLU A 57 -1.488 -0.668 -12.274 1.00 0.00 C ATOM 779 O GLU A 57 -1.998 0.384 -12.662 1.00 0.00 O ATOM 780 CB GLU A 57 -0.210 -0.759 -10.125 1.00 0.00 C ATOM 781 CG GLU A 57 -1.404 -1.568 -9.645 1.00 0.00 C ATOM 782 CD GLU A 57 -1.394 -1.790 -8.145 1.00 0.00 C ATOM 783 OE1 GLU A 57 -0.722 -2.740 -7.691 1.00 0.00 O ATOM 784 OE2 GLU A 57 -2.057 -1.014 -7.426 1.00 0.00 O ATOM 0 H GLU A 57 0.356 1.368 -11.588 1.00 0.00 H new ATOM 0 HA GLU A 57 0.439 -1.557 -12.013 1.00 0.00 H new ATOM 0 HB2 GLU A 57 0.702 -1.200 -9.723 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -0.280 0.251 -9.721 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -2.323 -1.054 -9.926 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -1.411 -2.533 -10.151 1.00 0.00 H new ATOM 791 N THR A 58 -2.097 -1.846 -12.371 1.00 0.00 N ATOM 792 CA THR A 58 -3.428 -1.972 -12.950 1.00 0.00 C ATOM 793 C THR A 58 -4.379 -2.683 -11.994 1.00 0.00 C ATOM 794 O THR A 58 -4.073 -3.764 -11.489 1.00 0.00 O ATOM 795 CB THR A 58 -3.389 -2.742 -14.284 1.00 0.00 C ATOM 796 OG1 THR A 58 -2.398 -2.175 -15.148 1.00 0.00 O ATOM 797 CG2 THR A 58 -4.747 -2.708 -14.969 1.00 0.00 C ATOM 0 H THR A 58 -1.689 -2.726 -12.056 1.00 0.00 H new ATOM 0 HA THR A 58 -3.790 -0.960 -13.133 1.00 0.00 H new ATOM 0 HB THR A 58 -3.134 -3.780 -14.072 1.00 0.00 H new ATOM 0 HG1 THR A 58 -2.378 -2.671 -15.993 1.00 0.00 H new ATOM 0 HG21 THR A 58 -4.694 -3.258 -15.909 1.00 0.00 H new ATOM 0 HG22 THR A 58 -5.493 -3.167 -14.321 1.00 0.00 H new ATOM 0 HG23 THR A 58 -5.028 -1.674 -15.169 1.00 0.00 H new ATOM 805 N ILE A 59 -5.532 -2.071 -11.750 1.00 0.00 N ATOM 806 CA ILE A 59 -6.528 -2.647 -10.855 1.00 0.00 C ATOM 807 C ILE A 59 -7.695 -3.239 -11.639 1.00 0.00 C ATOM 808 O ILE A 59 -8.629 -2.529 -12.012 1.00 0.00 O ATOM 809 CB ILE A 59 -7.069 -1.599 -9.865 1.00 0.00 C ATOM 810 CG1 ILE A 59 -5.914 -0.924 -9.122 1.00 0.00 C ATOM 811 CG2 ILE A 59 -8.032 -2.247 -8.881 1.00 0.00 C ATOM 812 CD1 ILE A 59 -5.229 0.159 -9.926 1.00 0.00 C ATOM 0 H ILE A 59 -5.800 -1.176 -12.159 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.029 -3.439 -10.296 1.00 0.00 H new ATOM 0 HB ILE A 59 -7.611 -0.837 -10.425 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -6.292 -0.493 -8.195 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -5.179 -1.680 -8.846 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -8.406 -1.493 -8.188 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -8.868 -2.686 -9.426 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -7.513 -3.027 -8.324 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -4.421 0.593 -9.337 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -4.821 -0.270 -10.841 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -5.951 0.935 -10.180 1.00 0.00 H new ATOM 824 N ASN A 60 -7.635 -4.543 -11.885 1.00 0.00 N ATOM 825 CA ASN A 60 -8.687 -5.231 -12.624 1.00 0.00 C ATOM 826 C ASN A 60 -9.887 -5.514 -11.725 1.00 0.00 C ATOM 827 O ASN A 60 -9.890 -6.477 -10.958 1.00 0.00 O ATOM 828 CB ASN A 60 -8.155 -6.541 -13.210 1.00 0.00 C ATOM 829 CG ASN A 60 -6.889 -6.340 -14.020 1.00 0.00 C ATOM 830 OD1 ASN A 60 -5.806 -6.764 -13.616 1.00 0.00 O ATOM 831 ND2 ASN A 60 -7.020 -5.689 -15.170 1.00 0.00 N ATOM 0 H ASN A 60 -6.869 -5.145 -11.583 1.00 0.00 H new ATOM 0 HA ASN A 60 -9.009 -4.581 -13.438 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -7.958 -7.244 -12.401 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -8.920 -6.990 -13.843 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -6.203 -5.523 -15.758 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -7.937 -5.355 -15.465 1.00 0.00 H new ATOM 838 N THR A 61 -10.908 -4.668 -11.826 1.00 0.00 N ATOM 839 CA THR A 61 -12.113 -4.825 -11.022 1.00 0.00 C ATOM 840 C THR A 61 -13.357 -4.884 -11.903 1.00 0.00 C ATOM 841 O THR A 61 -13.656 -3.942 -12.635 1.00 0.00 O ATOM 842 CB THR A 61 -12.269 -3.674 -10.011 1.00 0.00 C ATOM 843 OG1 THR A 61 -13.486 -3.832 -9.272 1.00 0.00 O ATOM 844 CG2 THR A 61 -12.270 -2.328 -10.719 1.00 0.00 C ATOM 0 H THR A 61 -10.924 -3.867 -12.457 1.00 0.00 H new ATOM 0 HA THR A 61 -12.010 -5.764 -10.478 1.00 0.00 H new ATOM 0 HB THR A 61 -11.422 -3.705 -9.325 1.00 0.00 H new ATOM 0 HG1 THR A 61 -13.577 -3.097 -8.630 1.00 0.00 H new ATOM 0 HG21 THR A 61 -12.381 -1.531 -9.984 1.00 0.00 H new ATOM 0 HG22 THR A 61 -11.330 -2.198 -11.256 1.00 0.00 H new ATOM 0 HG23 THR A 61 -13.099 -2.289 -11.425 1.00 0.00 H new ATOM 852 N GLY A 62 -14.079 -5.998 -11.825 1.00 0.00 N ATOM 853 CA GLY A 62 -15.282 -6.158 -12.620 1.00 0.00 C ATOM 854 C GLY A 62 -15.014 -6.045 -14.107 1.00 0.00 C ATOM 855 O GLY A 62 -13.903 -6.287 -14.580 1.00 0.00 O ATOM 0 H GLY A 62 -13.852 -6.792 -11.226 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -15.728 -7.130 -12.407 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -16.011 -5.402 -12.327 1.00 0.00 H new ATOM 859 N PRO A 63 -16.050 -5.670 -14.873 1.00 0.00 N ATOM 860 CA PRO A 63 -15.946 -5.518 -16.327 1.00 0.00 C ATOM 861 C PRO A 63 -15.092 -4.319 -16.725 1.00 0.00 C ATOM 862 O PRO A 63 -14.949 -4.011 -17.908 1.00 0.00 O ATOM 863 CB PRO A 63 -17.397 -5.311 -16.767 1.00 0.00 C ATOM 864 CG PRO A 63 -18.079 -4.746 -15.569 1.00 0.00 C ATOM 865 CD PRO A 63 -17.403 -5.366 -14.377 1.00 0.00 C ATOM 0 HA PRO A 63 -15.464 -6.377 -16.793 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -17.460 -4.630 -17.616 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -17.855 -6.251 -17.077 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -17.991 -3.660 -15.546 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -19.144 -4.980 -15.579 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -17.376 -4.682 -13.529 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -17.921 -6.266 -14.044 1.00 0.00 H new ATOM 873 N PHE A 64 -14.525 -3.646 -15.729 1.00 0.00 N ATOM 874 CA PHE A 64 -13.685 -2.480 -15.975 1.00 0.00 C ATOM 875 C PHE A 64 -12.350 -2.607 -15.246 1.00 0.00 C ATOM 876 O PHE A 64 -12.141 -3.538 -14.468 1.00 0.00 O ATOM 877 CB PHE A 64 -14.403 -1.204 -15.529 1.00 0.00 C ATOM 878 CG PHE A 64 -15.214 -1.380 -14.278 1.00 0.00 C ATOM 879 CD1 PHE A 64 -14.625 -1.251 -13.030 1.00 0.00 C ATOM 880 CD2 PHE A 64 -16.567 -1.673 -14.349 1.00 0.00 C ATOM 881 CE1 PHE A 64 -15.370 -1.412 -11.877 1.00 0.00 C ATOM 882 CE2 PHE A 64 -17.316 -1.835 -13.199 1.00 0.00 C ATOM 883 CZ PHE A 64 -16.717 -1.704 -11.962 1.00 0.00 C ATOM 0 H PHE A 64 -14.632 -3.888 -14.744 1.00 0.00 H new ATOM 0 HA PHE A 64 -13.490 -2.424 -17.046 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -13.665 -0.419 -15.366 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -15.057 -0.865 -16.332 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -13.572 -1.022 -12.958 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -17.041 -1.776 -15.314 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -14.899 -1.310 -10.910 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -18.369 -2.064 -13.268 1.00 0.00 H new ATOM 0 HZ PHE A 64 -17.301 -1.830 -11.062 1.00 0.00 H new ATOM 893 N VAL A 65 -11.449 -1.665 -15.505 1.00 0.00 N ATOM 894 CA VAL A 65 -10.135 -1.670 -14.874 1.00 0.00 C ATOM 895 C VAL A 65 -9.644 -0.250 -14.615 1.00 0.00 C ATOM 896 O VAL A 65 -9.890 0.657 -15.410 1.00 0.00 O ATOM 897 CB VAL A 65 -9.099 -2.409 -15.742 1.00 0.00 C ATOM 898 CG1 VAL A 65 -9.089 -1.849 -17.156 1.00 0.00 C ATOM 899 CG2 VAL A 65 -7.716 -2.318 -15.114 1.00 0.00 C ATOM 0 H VAL A 65 -11.605 -0.888 -16.148 1.00 0.00 H new ATOM 0 HA VAL A 65 -10.242 -2.193 -13.924 1.00 0.00 H new ATOM 0 HB VAL A 65 -9.380 -3.461 -15.796 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -8.351 -2.384 -17.754 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -10.076 -1.971 -17.603 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -8.833 -0.790 -17.126 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -6.997 -2.845 -15.740 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -7.424 -1.271 -15.028 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -7.736 -2.772 -14.123 1.00 0.00 H new ATOM 909 N MET A 66 -8.947 -0.065 -13.499 1.00 0.00 N ATOM 910 CA MET A 66 -8.420 1.245 -13.136 1.00 0.00 C ATOM 911 C MET A 66 -6.916 1.313 -13.381 1.00 0.00 C ATOM 912 O MET A 66 -6.286 0.308 -13.713 1.00 0.00 O ATOM 913 CB MET A 66 -8.723 1.552 -11.668 1.00 0.00 C ATOM 914 CG MET A 66 -10.145 1.208 -11.257 1.00 0.00 C ATOM 915 SD MET A 66 -11.374 2.253 -12.062 1.00 0.00 S ATOM 916 CE MET A 66 -12.288 1.035 -13.005 1.00 0.00 C ATOM 0 H MET A 66 -8.734 -0.805 -12.831 1.00 0.00 H new ATOM 0 HA MET A 66 -8.907 1.991 -13.764 1.00 0.00 H new ATOM 0 HB2 MET A 66 -8.027 0.998 -11.038 1.00 0.00 H new ATOM 0 HB3 MET A 66 -8.546 2.611 -11.483 1.00 0.00 H new ATOM 0 HG2 MET A 66 -10.347 0.165 -11.499 1.00 0.00 H new ATOM 0 HG3 MET A 66 -10.241 1.308 -10.176 1.00 0.00 H new ATOM 0 HE1 MET A 66 -12.071 1.158 -14.066 1.00 0.00 H new ATOM 0 HE2 MET A 66 -11.994 0.034 -12.688 1.00 0.00 H new ATOM 0 HE3 MET A 66 -13.356 1.170 -12.835 1.00 0.00 H new ATOM 926 N ARG A 67 -6.346 2.502 -13.217 1.00 0.00 N ATOM 927 CA ARG A 67 -4.917 2.700 -13.422 1.00 0.00 C ATOM 928 C ARG A 67 -4.338 3.628 -12.358 1.00 0.00 C ATOM 929 O ARG A 67 -4.701 4.802 -12.280 1.00 0.00 O ATOM 930 CB ARG A 67 -4.655 3.278 -14.814 1.00 0.00 C ATOM 931 CG ARG A 67 -5.038 2.337 -15.945 1.00 0.00 C ATOM 932 CD ARG A 67 -3.874 1.445 -16.347 1.00 0.00 C ATOM 933 NE ARG A 67 -4.220 0.559 -17.455 1.00 0.00 N ATOM 934 CZ ARG A 67 -3.341 -0.221 -18.074 1.00 0.00 C ATOM 935 NH1 ARG A 67 -2.071 -0.226 -17.694 1.00 0.00 N ATOM 936 NH2 ARG A 67 -3.733 -1.000 -19.075 1.00 0.00 N ATOM 0 H ARG A 67 -6.853 3.343 -12.942 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.426 1.730 -13.340 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -5.212 4.209 -14.923 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -3.597 3.527 -14.902 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -5.881 1.719 -15.636 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -5.367 2.917 -16.807 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -3.024 2.065 -16.631 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.562 0.848 -15.490 1.00 0.00 H new ATOM 0 HE ARG A 67 -5.190 0.538 -17.771 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -1.767 0.370 -16.924 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -1.398 -0.826 -18.171 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -4.710 -1.000 -19.369 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -3.057 -1.599 -19.550 1.00 0.00 H new ATOM 950 N SER A 68 -3.437 3.094 -11.541 1.00 0.00 N ATOM 951 CA SER A 68 -2.811 3.872 -10.478 1.00 0.00 C ATOM 952 C SER A 68 -1.338 3.503 -10.330 1.00 0.00 C ATOM 953 O SER A 68 -0.948 2.355 -10.546 1.00 0.00 O ATOM 954 CB SER A 68 -3.541 3.646 -9.153 1.00 0.00 C ATOM 955 OG SER A 68 -3.358 4.744 -8.276 1.00 0.00 O ATOM 0 H SER A 68 -3.123 2.125 -11.594 1.00 0.00 H new ATOM 0 HA SER A 68 -2.878 4.926 -10.746 1.00 0.00 H new ATOM 0 HB2 SER A 68 -4.605 3.500 -9.341 1.00 0.00 H new ATOM 0 HB3 SER A 68 -3.172 2.735 -8.682 1.00 0.00 H new ATOM 0 HG SER A 68 -3.836 4.576 -7.437 1.00 0.00 H new ATOM 961 N THR A 69 -0.523 4.485 -9.958 1.00 0.00 N ATOM 962 CA THR A 69 0.907 4.266 -9.782 1.00 0.00 C ATOM 963 C THR A 69 1.174 3.000 -8.976 1.00 0.00 C ATOM 964 O THR A 69 0.510 2.739 -7.972 1.00 0.00 O ATOM 965 CB THR A 69 1.576 5.461 -9.075 1.00 0.00 C ATOM 966 OG1 THR A 69 1.173 6.686 -9.698 1.00 0.00 O ATOM 967 CG2 THR A 69 3.091 5.337 -9.120 1.00 0.00 C ATOM 0 H THR A 69 -0.829 5.440 -9.773 1.00 0.00 H new ATOM 0 HA THR A 69 1.335 4.157 -10.779 1.00 0.00 H new ATOM 0 HB THR A 69 1.259 5.463 -8.032 1.00 0.00 H new ATOM 0 HG1 THR A 69 1.601 7.441 -9.242 1.00 0.00 H new ATOM 0 HG21 THR A 69 3.541 6.192 -8.615 1.00 0.00 H new ATOM 0 HG22 THR A 69 3.396 4.418 -8.620 1.00 0.00 H new ATOM 0 HG23 THR A 69 3.423 5.313 -10.158 1.00 0.00 H new ATOM 975 N CYS A 70 2.150 2.216 -9.421 1.00 0.00 N ATOM 976 CA CYS A 70 2.506 0.976 -8.741 1.00 0.00 C ATOM 977 C CYS A 70 2.730 1.218 -7.251 1.00 0.00 C ATOM 978 O CYS A 70 3.063 2.328 -6.835 1.00 0.00 O ATOM 979 CB CYS A 70 3.764 0.370 -9.366 1.00 0.00 C ATOM 980 SG CYS A 70 4.005 -1.396 -8.988 1.00 0.00 S ATOM 0 H CYS A 70 2.709 2.417 -10.250 1.00 0.00 H new ATOM 0 HA CYS A 70 1.678 0.276 -8.857 1.00 0.00 H new ATOM 0 HB2 CYS A 70 3.716 0.496 -10.448 1.00 0.00 H new ATOM 0 HB3 CYS A 70 4.634 0.927 -9.018 1.00 0.00 H new ATOM 0 HG CYS A 70 4.438 -2.011 -10.048 1.00 0.00 H new ATOM 985 N ARG A 71 2.546 0.171 -6.453 1.00 0.00 N ATOM 986 CA ARG A 71 2.728 0.269 -5.010 1.00 0.00 C ATOM 987 C ARG A 71 3.961 -0.510 -4.563 1.00 0.00 C ATOM 988 O ARG A 71 4.611 -0.152 -3.581 1.00 0.00 O ATOM 989 CB ARG A 71 1.488 -0.255 -4.282 1.00 0.00 C ATOM 990 CG ARG A 71 0.185 0.333 -4.798 1.00 0.00 C ATOM 991 CD ARG A 71 -1.020 -0.400 -4.229 1.00 0.00 C ATOM 992 NE ARG A 71 -1.187 -1.723 -4.824 1.00 0.00 N ATOM 993 CZ ARG A 71 -1.946 -2.676 -4.295 1.00 0.00 C ATOM 994 NH1 ARG A 71 -2.605 -2.453 -3.167 1.00 0.00 N ATOM 995 NH2 ARG A 71 -2.048 -3.855 -4.896 1.00 0.00 N ATOM 0 H ARG A 71 2.271 -0.755 -6.782 1.00 0.00 H new ATOM 0 HA ARG A 71 2.873 1.319 -4.758 1.00 0.00 H new ATOM 0 HB2 ARG A 71 1.451 -1.340 -4.380 1.00 0.00 H new ATOM 0 HB3 ARG A 71 1.581 -0.034 -3.219 1.00 0.00 H new ATOM 0 HG2 ARG A 71 0.130 1.388 -4.531 1.00 0.00 H new ATOM 0 HG3 ARG A 71 0.165 0.278 -5.886 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -0.907 -0.500 -3.149 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -1.919 0.191 -4.402 1.00 0.00 H new ATOM 0 HE ARG A 71 -0.694 -1.926 -5.693 1.00 0.00 H new ATOM 0 HH11 ARG A 71 -2.530 -1.548 -2.703 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -3.187 -3.187 -2.763 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -1.543 -4.030 -5.765 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -2.631 -4.586 -4.489 1.00 0.00 H new ATOM 1009 N ARG A 72 4.276 -1.577 -5.289 1.00 0.00 N ATOM 1010 CA ARG A 72 5.429 -2.408 -4.967 1.00 0.00 C ATOM 1011 C ARG A 72 6.729 -1.633 -5.160 1.00 0.00 C ATOM 1012 O ARG A 72 7.550 -1.537 -4.247 1.00 0.00 O ATOM 1013 CB ARG A 72 5.439 -3.666 -5.838 1.00 0.00 C ATOM 1014 CG ARG A 72 4.265 -4.596 -5.577 1.00 0.00 C ATOM 1015 CD ARG A 72 4.254 -5.088 -4.138 1.00 0.00 C ATOM 1016 NE ARG A 72 3.557 -4.163 -3.249 1.00 0.00 N ATOM 1017 CZ ARG A 72 3.785 -4.087 -1.942 1.00 0.00 C ATOM 1018 NH1 ARG A 72 4.687 -4.877 -1.376 1.00 0.00 N ATOM 1019 NH2 ARG A 72 3.111 -3.219 -1.199 1.00 0.00 N ATOM 0 H ARG A 72 3.748 -1.887 -6.105 1.00 0.00 H new ATOM 0 HA ARG A 72 5.352 -2.700 -3.920 1.00 0.00 H new ATOM 0 HB2 ARG A 72 5.432 -3.371 -6.887 1.00 0.00 H new ATOM 0 HB3 ARG A 72 6.368 -4.210 -5.666 1.00 0.00 H new ATOM 0 HG2 ARG A 72 3.332 -4.075 -5.792 1.00 0.00 H new ATOM 0 HG3 ARG A 72 4.317 -5.449 -6.254 1.00 0.00 H new ATOM 0 HD2 ARG A 72 3.774 -6.066 -4.093 1.00 0.00 H new ATOM 0 HD3 ARG A 72 5.279 -5.220 -3.792 1.00 0.00 H new ATOM 0 HE ARG A 72 2.857 -3.541 -3.653 1.00 0.00 H new ATOM 0 HH11 ARG A 72 5.208 -5.545 -1.944 1.00 0.00 H new ATOM 0 HH12 ARG A 72 4.860 -4.817 -0.373 1.00 0.00 H new ATOM 0 HH21 ARG A 72 2.417 -2.609 -1.631 1.00 0.00 H new ATOM 0 HH22 ARG A 72 3.287 -3.162 -0.196 1.00 0.00 H new ATOM 1033 N CYS A 73 6.911 -1.081 -6.356 1.00 0.00 N ATOM 1034 CA CYS A 73 8.110 -0.315 -6.671 1.00 0.00 C ATOM 1035 C CYS A 73 7.900 1.168 -6.379 1.00 0.00 C ATOM 1036 O CYS A 73 8.793 1.844 -5.869 1.00 0.00 O ATOM 1037 CB CYS A 73 8.493 -0.508 -8.140 1.00 0.00 C ATOM 1038 SG CYS A 73 7.212 0.029 -9.318 1.00 0.00 S ATOM 0 H CYS A 73 6.242 -1.151 -7.123 1.00 0.00 H new ATOM 0 HA CYS A 73 8.921 -0.680 -6.040 1.00 0.00 H new ATOM 0 HB2 CYS A 73 9.411 0.044 -8.341 1.00 0.00 H new ATOM 0 HB3 CYS A 73 8.711 -1.562 -8.312 1.00 0.00 H new ATOM 0 HG CYS A 73 6.116 -0.636 -9.100 1.00 0.00 H new ATOM 1043 N GLY A 74 6.713 1.668 -6.708 1.00 0.00 N ATOM 1044 CA GLY A 74 6.407 3.067 -6.474 1.00 0.00 C ATOM 1045 C GLY A 74 6.624 3.922 -7.707 1.00 0.00 C ATOM 1046 O GLY A 74 7.010 5.086 -7.604 1.00 0.00 O ATOM 0 H GLY A 74 5.958 1.129 -7.132 1.00 0.00 H new ATOM 0 HA2 GLY A 74 5.371 3.160 -6.149 1.00 0.00 H new ATOM 0 HA3 GLY A 74 7.030 3.441 -5.662 1.00 0.00 H new ATOM 1050 N GLY A 75 6.376 3.343 -8.878 1.00 0.00 N ATOM 1051 CA GLY A 75 6.554 4.074 -10.119 1.00 0.00 C ATOM 1052 C GLY A 75 8.004 4.132 -10.555 1.00 0.00 C ATOM 1053 O GLY A 75 8.450 5.130 -11.121 1.00 0.00 O ATOM 0 H GLY A 75 6.055 2.381 -8.989 1.00 0.00 H new ATOM 0 HA2 GLY A 75 5.961 3.603 -10.903 1.00 0.00 H new ATOM 0 HA3 GLY A 75 6.174 5.088 -9.997 1.00 0.00 H new ATOM 1057 N ARG A 76 8.744 3.060 -10.289 1.00 0.00 N ATOM 1058 CA ARG A 76 10.153 2.994 -10.656 1.00 0.00 C ATOM 1059 C ARG A 76 10.393 1.913 -11.706 1.00 0.00 C ATOM 1060 O ARG A 76 11.152 2.111 -12.653 1.00 0.00 O ATOM 1061 CB ARG A 76 11.011 2.718 -9.419 1.00 0.00 C ATOM 1062 CG ARG A 76 12.461 2.399 -9.743 1.00 0.00 C ATOM 1063 CD ARG A 76 13.303 3.662 -9.835 1.00 0.00 C ATOM 1064 NE ARG A 76 13.353 4.189 -11.196 1.00 0.00 N ATOM 1065 CZ ARG A 76 14.215 3.768 -12.115 1.00 0.00 C ATOM 1066 NH1 ARG A 76 15.093 2.820 -11.821 1.00 0.00 N ATOM 1067 NH2 ARG A 76 14.199 4.297 -13.333 1.00 0.00 N ATOM 0 H ARG A 76 8.391 2.226 -9.821 1.00 0.00 H new ATOM 0 HA ARG A 76 10.437 3.957 -11.081 1.00 0.00 H new ATOM 0 HB2 ARG A 76 10.977 3.587 -8.762 1.00 0.00 H new ATOM 0 HB3 ARG A 76 10.579 1.884 -8.866 1.00 0.00 H new ATOM 0 HG2 ARG A 76 12.870 1.743 -8.975 1.00 0.00 H new ATOM 0 HG3 ARG A 76 12.513 1.856 -10.687 1.00 0.00 H new ATOM 0 HD2 ARG A 76 12.893 4.420 -9.168 1.00 0.00 H new ATOM 0 HD3 ARG A 76 14.315 3.449 -9.492 1.00 0.00 H new ATOM 0 HE ARG A 76 12.690 4.920 -11.455 1.00 0.00 H new ATOM 0 HH11 ARG A 76 15.108 2.411 -10.887 1.00 0.00 H new ATOM 0 HH12 ARG A 76 15.753 2.499 -12.529 1.00 0.00 H new ATOM 0 HH21 ARG A 76 13.525 5.027 -13.563 1.00 0.00 H new ATOM 0 HH22 ARG A 76 14.861 3.973 -14.038 1.00 0.00 H new ATOM 1081 N GLY A 77 9.738 0.769 -11.530 1.00 0.00 N ATOM 1082 CA GLY A 77 9.893 -0.326 -12.469 1.00 0.00 C ATOM 1083 C GLY A 77 10.739 -1.454 -11.910 1.00 0.00 C ATOM 1084 O GLY A 77 10.974 -2.456 -12.585 1.00 0.00 O ATOM 0 H GLY A 77 9.103 0.582 -10.754 1.00 0.00 H new ATOM 0 HA2 GLY A 77 8.910 -0.712 -12.738 1.00 0.00 H new ATOM 0 HA3 GLY A 77 10.350 0.047 -13.385 1.00 0.00 H new ATOM 1088 N SER A 78 11.198 -1.290 -10.674 1.00 0.00 N ATOM 1089 CA SER A 78 12.027 -2.300 -10.026 1.00 0.00 C ATOM 1090 C SER A 78 12.099 -2.060 -8.521 1.00 0.00 C ATOM 1091 O SER A 78 11.887 -0.943 -8.049 1.00 0.00 O ATOM 1092 CB SER A 78 13.436 -2.293 -10.623 1.00 0.00 C ATOM 1093 OG SER A 78 13.390 -2.257 -12.039 1.00 0.00 O ATOM 0 H SER A 78 11.010 -0.467 -10.101 1.00 0.00 H new ATOM 0 HA SER A 78 11.571 -3.275 -10.199 1.00 0.00 H new ATOM 0 HB2 SER A 78 13.987 -1.429 -10.252 1.00 0.00 H new ATOM 0 HB3 SER A 78 13.977 -3.181 -10.296 1.00 0.00 H new ATOM 0 HG SER A 78 12.695 -2.869 -12.359 1.00 0.00 H new ATOM 1099 N ILE A 79 12.399 -3.118 -7.774 1.00 0.00 N ATOM 1100 CA ILE A 79 12.500 -3.023 -6.323 1.00 0.00 C ATOM 1101 C ILE A 79 13.940 -2.777 -5.887 1.00 0.00 C ATOM 1102 O ILE A 79 14.747 -3.705 -5.823 1.00 0.00 O ATOM 1103 CB ILE A 79 11.979 -4.301 -5.638 1.00 0.00 C ATOM 1104 CG1 ILE A 79 10.508 -4.531 -5.991 1.00 0.00 C ATOM 1105 CG2 ILE A 79 12.160 -4.205 -4.131 1.00 0.00 C ATOM 1106 CD1 ILE A 79 10.308 -5.395 -7.216 1.00 0.00 C ATOM 0 H ILE A 79 12.576 -4.050 -8.150 1.00 0.00 H new ATOM 0 HA ILE A 79 11.882 -2.179 -6.018 1.00 0.00 H new ATOM 0 HB ILE A 79 12.557 -5.152 -6.000 1.00 0.00 H new ATOM 0 HG12 ILE A 79 10.008 -4.997 -5.142 1.00 0.00 H new ATOM 0 HG13 ILE A 79 10.027 -3.567 -6.154 1.00 0.00 H new ATOM 0 HG21 ILE A 79 11.787 -5.115 -3.661 1.00 0.00 H new ATOM 0 HG22 ILE A 79 13.218 -4.084 -3.899 1.00 0.00 H new ATOM 0 HG23 ILE A 79 11.605 -3.347 -3.752 1.00 0.00 H new ATOM 0 HD11 ILE A 79 9.241 -5.515 -7.406 1.00 0.00 H new ATOM 0 HD12 ILE A 79 10.779 -4.920 -8.077 1.00 0.00 H new ATOM 0 HD13 ILE A 79 10.759 -6.373 -7.049 1.00 0.00 H new ATOM 1118 N ILE A 80 14.255 -1.521 -5.587 1.00 0.00 N ATOM 1119 CA ILE A 80 15.597 -1.154 -5.154 1.00 0.00 C ATOM 1120 C ILE A 80 15.786 -1.419 -3.664 1.00 0.00 C ATOM 1121 O ILE A 80 15.479 -0.569 -2.828 1.00 0.00 O ATOM 1122 CB ILE A 80 15.895 0.330 -5.441 1.00 0.00 C ATOM 1123 CG1 ILE A 80 15.962 0.576 -6.950 1.00 0.00 C ATOM 1124 CG2 ILE A 80 17.196 0.748 -4.773 1.00 0.00 C ATOM 1125 CD1 ILE A 80 15.520 1.965 -7.355 1.00 0.00 C ATOM 0 H ILE A 80 13.599 -0.741 -5.636 1.00 0.00 H new ATOM 0 HA ILE A 80 16.292 -1.773 -5.722 1.00 0.00 H new ATOM 0 HB ILE A 80 15.087 0.934 -5.028 1.00 0.00 H new ATOM 0 HG12 ILE A 80 16.985 0.415 -7.291 1.00 0.00 H new ATOM 0 HG13 ILE A 80 15.337 -0.158 -7.458 1.00 0.00 H new ATOM 0 HG21 ILE A 80 17.393 1.799 -4.985 1.00 0.00 H new ATOM 0 HG22 ILE A 80 17.114 0.604 -3.696 1.00 0.00 H new ATOM 0 HG23 ILE A 80 18.015 0.141 -5.159 1.00 0.00 H new ATOM 0 HD11 ILE A 80 15.593 2.069 -8.438 1.00 0.00 H new ATOM 0 HD12 ILE A 80 14.487 2.123 -7.044 1.00 0.00 H new ATOM 0 HD13 ILE A 80 16.161 2.705 -6.875 1.00 0.00 H new ATOM 1137 N ILE A 81 16.295 -2.603 -3.340 1.00 0.00 N ATOM 1138 CA ILE A 81 16.528 -2.979 -1.951 1.00 0.00 C ATOM 1139 C ILE A 81 17.204 -1.849 -1.181 1.00 0.00 C ATOM 1140 O ILE A 81 17.009 -1.703 0.025 1.00 0.00 O ATOM 1141 CB ILE A 81 17.397 -4.246 -1.849 1.00 0.00 C ATOM 1142 CG1 ILE A 81 16.645 -5.454 -2.412 1.00 0.00 C ATOM 1143 CG2 ILE A 81 17.804 -4.495 -0.404 1.00 0.00 C ATOM 1144 CD1 ILE A 81 16.885 -5.681 -3.888 1.00 0.00 C ATOM 0 H ILE A 81 16.554 -3.318 -4.020 1.00 0.00 H new ATOM 0 HA ILE A 81 15.551 -3.182 -1.511 1.00 0.00 H new ATOM 0 HB ILE A 81 18.301 -4.097 -2.440 1.00 0.00 H new ATOM 0 HG12 ILE A 81 16.944 -6.346 -1.862 1.00 0.00 H new ATOM 0 HG13 ILE A 81 15.577 -5.318 -2.243 1.00 0.00 H new ATOM 0 HG21 ILE A 81 18.418 -5.394 -0.349 1.00 0.00 H new ATOM 0 HG22 ILE A 81 18.375 -3.643 -0.035 1.00 0.00 H new ATOM 0 HG23 ILE A 81 16.912 -4.627 0.208 1.00 0.00 H new ATOM 0 HD11 ILE A 81 16.321 -6.553 -4.218 1.00 0.00 H new ATOM 0 HD12 ILE A 81 16.560 -4.805 -4.449 1.00 0.00 H new ATOM 0 HD13 ILE A 81 17.948 -5.849 -4.062 1.00 0.00 H new ATOM 1156 N SER A 82 17.998 -1.051 -1.888 1.00 0.00 N ATOM 1157 CA SER A 82 18.704 0.065 -1.271 1.00 0.00 C ATOM 1158 C SER A 82 18.575 1.326 -2.121 1.00 0.00 C ATOM 1159 O SER A 82 19.282 1.513 -3.111 1.00 0.00 O ATOM 1160 CB SER A 82 20.181 -0.283 -1.077 1.00 0.00 C ATOM 1161 OG SER A 82 20.926 0.855 -0.678 1.00 0.00 O ATOM 0 H SER A 82 18.168 -1.157 -2.888 1.00 0.00 H new ATOM 0 HA SER A 82 18.252 0.255 -0.298 1.00 0.00 H new ATOM 0 HB2 SER A 82 20.277 -1.066 -0.325 1.00 0.00 H new ATOM 0 HB3 SER A 82 20.589 -0.681 -2.006 1.00 0.00 H new ATOM 0 HG SER A 82 21.652 0.578 -0.081 1.00 0.00 H new ATOM 1167 N PRO A 83 17.649 2.212 -1.725 1.00 0.00 N ATOM 1168 CA PRO A 83 17.405 3.471 -2.435 1.00 0.00 C ATOM 1169 C PRO A 83 18.557 4.458 -2.280 1.00 0.00 C ATOM 1170 O PRO A 83 19.139 4.584 -1.202 1.00 0.00 O ATOM 1171 CB PRO A 83 16.141 4.016 -1.765 1.00 0.00 C ATOM 1172 CG PRO A 83 16.143 3.412 -0.403 1.00 0.00 C ATOM 1173 CD PRO A 83 16.771 2.054 -0.554 1.00 0.00 C ATOM 0 HA PRO A 83 17.304 3.319 -3.510 1.00 0.00 H new ATOM 0 HB2 PRO A 83 16.158 5.105 -1.715 1.00 0.00 H new ATOM 0 HB3 PRO A 83 15.246 3.736 -2.321 1.00 0.00 H new ATOM 0 HG2 PRO A 83 16.708 4.028 0.296 1.00 0.00 H new ATOM 0 HG3 PRO A 83 15.129 3.332 -0.010 1.00 0.00 H new ATOM 0 HD2 PRO A 83 17.334 1.771 0.335 1.00 0.00 H new ATOM 0 HD3 PRO A 83 16.021 1.280 -0.716 1.00 0.00 H new ATOM 1181 N CYS A 84 18.882 5.156 -3.363 1.00 0.00 N ATOM 1182 CA CYS A 84 19.965 6.131 -3.348 1.00 0.00 C ATOM 1183 C CYS A 84 20.025 6.857 -2.007 1.00 0.00 C ATOM 1184 O CYS A 84 19.020 6.971 -1.305 1.00 0.00 O ATOM 1185 CB CYS A 84 19.783 7.144 -4.481 1.00 0.00 C ATOM 1186 SG CYS A 84 21.265 8.146 -4.827 1.00 0.00 S ATOM 0 H CYS A 84 18.410 5.064 -4.263 1.00 0.00 H new ATOM 0 HA CYS A 84 20.904 5.597 -3.494 1.00 0.00 H new ATOM 0 HB2 CYS A 84 19.498 6.611 -5.388 1.00 0.00 H new ATOM 0 HB3 CYS A 84 18.958 7.810 -4.230 1.00 0.00 H new ATOM 0 HG CYS A 84 21.318 8.419 -6.097 1.00 0.00 H new ATOM 1191 N VAL A 85 21.211 7.347 -1.658 1.00 0.00 N ATOM 1192 CA VAL A 85 21.402 8.063 -0.403 1.00 0.00 C ATOM 1193 C VAL A 85 21.536 9.563 -0.640 1.00 0.00 C ATOM 1194 O VAL A 85 21.615 10.347 0.305 1.00 0.00 O ATOM 1195 CB VAL A 85 22.651 7.559 0.346 1.00 0.00 C ATOM 1196 CG1 VAL A 85 22.505 6.086 0.696 1.00 0.00 C ATOM 1197 CG2 VAL A 85 23.902 7.797 -0.486 1.00 0.00 C ATOM 0 H VAL A 85 22.053 7.261 -2.227 1.00 0.00 H new ATOM 0 HA VAL A 85 20.519 7.872 0.207 1.00 0.00 H new ATOM 0 HB VAL A 85 22.748 8.120 1.275 1.00 0.00 H new ATOM 0 HG11 VAL A 85 23.396 5.748 1.224 1.00 0.00 H new ATOM 0 HG12 VAL A 85 21.631 5.948 1.333 1.00 0.00 H new ATOM 0 HG13 VAL A 85 22.383 5.505 -0.218 1.00 0.00 H new ATOM 0 HG21 VAL A 85 24.775 7.435 0.058 1.00 0.00 H new ATOM 0 HG22 VAL A 85 23.817 7.263 -1.432 1.00 0.00 H new ATOM 0 HG23 VAL A 85 24.012 8.864 -0.680 1.00 0.00 H new ATOM 1207 N VAL A 86 21.561 9.955 -1.910 1.00 0.00 N ATOM 1208 CA VAL A 86 21.684 11.362 -2.273 1.00 0.00 C ATOM 1209 C VAL A 86 20.342 11.935 -2.714 1.00 0.00 C ATOM 1210 O VAL A 86 19.944 13.017 -2.281 1.00 0.00 O ATOM 1211 CB VAL A 86 22.712 11.562 -3.403 1.00 0.00 C ATOM 1212 CG1 VAL A 86 22.278 12.692 -4.325 1.00 0.00 C ATOM 1213 CG2 VAL A 86 24.092 11.836 -2.824 1.00 0.00 C ATOM 0 H VAL A 86 21.498 9.318 -2.704 1.00 0.00 H new ATOM 0 HA VAL A 86 22.026 11.890 -1.383 1.00 0.00 H new ATOM 0 HB VAL A 86 22.765 10.645 -3.990 1.00 0.00 H new ATOM 0 HG11 VAL A 86 23.016 12.819 -5.117 1.00 0.00 H new ATOM 0 HG12 VAL A 86 21.311 12.451 -4.766 1.00 0.00 H new ATOM 0 HG13 VAL A 86 22.196 13.617 -3.754 1.00 0.00 H new ATOM 0 HG21 VAL A 86 24.806 11.975 -3.636 1.00 0.00 H new ATOM 0 HG22 VAL A 86 24.058 12.738 -2.213 1.00 0.00 H new ATOM 0 HG23 VAL A 86 24.402 10.992 -2.208 1.00 0.00 H new ATOM 1223 N CYS A 87 19.648 11.202 -3.578 1.00 0.00 N ATOM 1224 CA CYS A 87 18.349 11.636 -4.079 1.00 0.00 C ATOM 1225 C CYS A 87 17.223 10.823 -3.448 1.00 0.00 C ATOM 1226 O CYS A 87 16.048 11.167 -3.575 1.00 0.00 O ATOM 1227 CB CYS A 87 18.297 11.504 -5.603 1.00 0.00 C ATOM 1228 SG CYS A 87 18.323 9.783 -6.201 1.00 0.00 S ATOM 0 H CYS A 87 19.963 10.304 -3.946 1.00 0.00 H new ATOM 0 HA CYS A 87 18.214 12.683 -3.807 1.00 0.00 H new ATOM 0 HB2 CYS A 87 17.393 11.991 -5.969 1.00 0.00 H new ATOM 0 HB3 CYS A 87 19.144 12.040 -6.033 1.00 0.00 H new ATOM 0 HG CYS A 87 19.217 9.662 -7.138 1.00 0.00 H new ATOM 1233 N ARG A 88 17.591 9.742 -2.767 1.00 0.00 N ATOM 1234 CA ARG A 88 16.612 8.879 -2.117 1.00 0.00 C ATOM 1235 C ARG A 88 15.595 8.354 -3.126 1.00 0.00 C ATOM 1236 O ARG A 88 14.404 8.263 -2.832 1.00 0.00 O ATOM 1237 CB ARG A 88 15.893 9.639 -1.000 1.00 0.00 C ATOM 1238 CG ARG A 88 16.834 10.382 -0.066 1.00 0.00 C ATOM 1239 CD ARG A 88 17.991 9.500 0.378 1.00 0.00 C ATOM 1240 NE ARG A 88 18.468 9.853 1.712 1.00 0.00 N ATOM 1241 CZ ARG A 88 19.082 8.999 2.523 1.00 0.00 C ATOM 1242 NH1 ARG A 88 19.293 7.748 2.136 1.00 0.00 N ATOM 1243 NH2 ARG A 88 19.488 9.395 3.722 1.00 0.00 N ATOM 0 H ARG A 88 18.559 9.443 -2.651 1.00 0.00 H new ATOM 0 HA ARG A 88 17.142 8.030 -1.687 1.00 0.00 H new ATOM 0 HB2 ARG A 88 15.199 10.352 -1.445 1.00 0.00 H new ATOM 0 HB3 ARG A 88 15.298 8.935 -0.418 1.00 0.00 H new ATOM 0 HG2 ARG A 88 17.223 11.268 -0.569 1.00 0.00 H new ATOM 0 HG3 ARG A 88 16.282 10.728 0.808 1.00 0.00 H new ATOM 0 HD2 ARG A 88 17.675 8.457 0.370 1.00 0.00 H new ATOM 0 HD3 ARG A 88 18.810 9.590 -0.335 1.00 0.00 H new ATOM 0 HE ARG A 88 18.322 10.808 2.039 1.00 0.00 H new ATOM 0 HH11 ARG A 88 18.984 7.440 1.214 1.00 0.00 H new ATOM 0 HH12 ARG A 88 19.765 7.094 2.760 1.00 0.00 H new ATOM 0 HH21 ARG A 88 19.329 10.357 4.022 1.00 0.00 H new ATOM 0 HH22 ARG A 88 19.959 8.738 4.344 1.00 0.00 H new ATOM 1257 N GLY A 89 16.075 8.009 -4.317 1.00 0.00 N ATOM 1258 CA GLY A 89 15.195 7.498 -5.351 1.00 0.00 C ATOM 1259 C GLY A 89 14.331 8.581 -5.966 1.00 0.00 C ATOM 1260 O GLY A 89 13.157 8.358 -6.257 1.00 0.00 O ATOM 0 H GLY A 89 17.057 8.074 -4.584 1.00 0.00 H new ATOM 0 HA2 GLY A 89 15.792 7.027 -6.132 1.00 0.00 H new ATOM 0 HA3 GLY A 89 14.555 6.723 -4.929 1.00 0.00 H new ATOM 1264 N ALA A 90 14.913 9.760 -6.161 1.00 0.00 N ATOM 1265 CA ALA A 90 14.189 10.882 -6.745 1.00 0.00 C ATOM 1266 C ALA A 90 14.537 11.053 -8.220 1.00 0.00 C ATOM 1267 O ALA A 90 13.678 11.383 -9.036 1.00 0.00 O ATOM 1268 CB ALA A 90 14.491 12.161 -5.978 1.00 0.00 C ATOM 0 H ALA A 90 15.884 9.963 -5.923 1.00 0.00 H new ATOM 0 HA ALA A 90 13.122 10.671 -6.673 1.00 0.00 H new ATOM 0 HB1 ALA A 90 13.944 12.991 -6.425 1.00 0.00 H new ATOM 0 HB2 ALA A 90 14.185 12.043 -4.938 1.00 0.00 H new ATOM 0 HB3 ALA A 90 15.561 12.367 -6.021 1.00 0.00 H new ATOM 1274 N GLY A 91 15.804 10.826 -8.554 1.00 0.00 N ATOM 1275 CA GLY A 91 16.243 10.960 -9.931 1.00 0.00 C ATOM 1276 C GLY A 91 17.021 12.239 -10.169 1.00 0.00 C ATOM 1277 O GLY A 91 17.613 12.424 -11.232 1.00 0.00 O ATOM 0 H GLY A 91 16.534 10.552 -7.896 1.00 0.00 H new ATOM 0 HA2 GLY A 91 16.865 10.105 -10.196 1.00 0.00 H new ATOM 0 HA3 GLY A 91 15.375 10.938 -10.590 1.00 0.00 H new ATOM 1281 N GLN A 92 17.018 13.125 -9.178 1.00 0.00 N ATOM 1282 CA GLN A 92 17.727 14.394 -9.287 1.00 0.00 C ATOM 1283 C GLN A 92 18.368 14.775 -7.956 1.00 0.00 C ATOM 1284 O GLN A 92 17.905 14.364 -6.893 1.00 0.00 O ATOM 1285 CB GLN A 92 16.772 15.499 -9.741 1.00 0.00 C ATOM 1286 CG GLN A 92 16.347 15.375 -11.195 1.00 0.00 C ATOM 1287 CD GLN A 92 15.038 16.084 -11.483 1.00 0.00 C ATOM 1288 OE1 GLN A 92 14.960 17.312 -11.435 1.00 0.00 O ATOM 1289 NE2 GLN A 92 14.000 15.312 -11.785 1.00 0.00 N ATOM 0 H GLN A 92 16.533 12.987 -8.291 1.00 0.00 H new ATOM 0 HA GLN A 92 18.516 14.278 -10.030 1.00 0.00 H new ATOM 0 HB2 GLN A 92 15.884 15.483 -9.109 1.00 0.00 H new ATOM 0 HB3 GLN A 92 17.252 16.466 -9.592 1.00 0.00 H new ATOM 0 HG2 GLN A 92 17.128 15.788 -11.834 1.00 0.00 H new ATOM 0 HG3 GLN A 92 16.249 14.320 -11.452 1.00 0.00 H new ATOM 0 HE21 GLN A 92 14.110 14.298 -11.813 1.00 0.00 H new ATOM 0 HE22 GLN A 92 13.093 15.733 -11.989 1.00 0.00 H new ATOM 1298 N ALA A 93 19.436 15.564 -8.023 1.00 0.00 N ATOM 1299 CA ALA A 93 20.139 16.002 -6.824 1.00 0.00 C ATOM 1300 C ALA A 93 20.700 17.409 -7.000 1.00 0.00 C ATOM 1301 O ALA A 93 20.502 18.043 -8.037 1.00 0.00 O ATOM 1302 CB ALA A 93 21.254 15.026 -6.480 1.00 0.00 C ATOM 0 H ALA A 93 19.833 15.913 -8.896 1.00 0.00 H new ATOM 0 HA ALA A 93 19.424 16.024 -6.001 1.00 0.00 H new ATOM 0 HB1 ALA A 93 21.771 15.366 -5.582 1.00 0.00 H new ATOM 0 HB2 ALA A 93 20.830 14.037 -6.303 1.00 0.00 H new ATOM 0 HB3 ALA A 93 21.961 14.975 -7.308 1.00 0.00 H new ATOM 1308 N LYS A 94 21.402 17.893 -5.980 1.00 0.00 N ATOM 1309 CA LYS A 94 21.993 19.225 -6.021 1.00 0.00 C ATOM 1310 C LYS A 94 23.188 19.260 -6.969 1.00 0.00 C ATOM 1311 O LYS A 94 24.336 19.147 -6.538 1.00 0.00 O ATOM 1312 CB LYS A 94 22.428 19.656 -4.619 1.00 0.00 C ATOM 1313 CG LYS A 94 22.514 21.162 -4.445 1.00 0.00 C ATOM 1314 CD LYS A 94 23.044 21.535 -3.070 1.00 0.00 C ATOM 1315 CE LYS A 94 21.966 21.410 -2.005 1.00 0.00 C ATOM 1316 NZ LYS A 94 22.390 22.019 -0.713 1.00 0.00 N ATOM 0 H LYS A 94 21.575 17.382 -5.115 1.00 0.00 H new ATOM 0 HA LYS A 94 21.238 19.919 -6.390 1.00 0.00 H new ATOM 0 HB2 LYS A 94 21.725 19.254 -3.890 1.00 0.00 H new ATOM 0 HB3 LYS A 94 23.401 19.217 -4.399 1.00 0.00 H new ATOM 0 HG2 LYS A 94 23.164 21.581 -5.213 1.00 0.00 H new ATOM 0 HG3 LYS A 94 21.527 21.603 -4.588 1.00 0.00 H new ATOM 0 HD2 LYS A 94 23.885 20.890 -2.816 1.00 0.00 H new ATOM 0 HD3 LYS A 94 23.421 22.557 -3.089 1.00 0.00 H new ATOM 0 HE2 LYS A 94 21.054 21.895 -2.353 1.00 0.00 H new ATOM 0 HE3 LYS A 94 21.729 20.357 -1.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 94 21.628 21.913 -0.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 94 23.246 21.540 -0.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 94 22.592 23.029 -0.855 1.00 0.00 H new