USER MOD reduce.3.24.130724 H: found=0, std=0, add=446, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 434 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 43 HIS : no HD1:sc= 0 X(o=0.46,f=0.41) USER MOD Set 1.2: A 57 SER OG : rot 57:sc= 0.456 USER MOD Set 2.1: A 45 CYS SG : rot 142:sc= 0.828 USER MOD Set 2.2: A 47 ASN : amide:sc= -0.508 K(o=1.7,f=-0.29!) USER MOD Set 2.3: A 48 CYS SG : rot -56:sc= 0.771 USER MOD Set 2.4: A 73 CYS SG : rot -128:sc= 0.575 USER MOD Set 2.5: A 76 CYS SG : rot 87:sc= 0.0105 USER MOD Set 3.1: A 29 CYS SG : rot 146:sc= 0.408 USER MOD Set 3.2: A 31 GLN : amide:sc= -0.274 X(o=3.3,f=3.5) USER MOD Set 3.3: A 32 CYS SG : rot 139:sc= 0.659 USER MOD Set 3.4: A 53 CYS SG : rot -43:sc= 1.83 USER MOD Set 3.5: A 54 ASN : amide:sc= -0.888 X(o=3.3,f=3.3) USER MOD Set 3.6: A 55 THR OG1 : rot 79:sc= 1.1 USER MOD Set 3.7: A 56 CYS SG : rot 148:sc= 0.423 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.079 USER MOD Single : A 28 HIS : no HD1:sc= -0.792 K(o=-0.79,f=-1.4) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0.0261 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 HIS : no HD1:sc= -0.42 K(o=-0.42,f=-1.4) USER MOD Single : A 50 HIS : no HD1:sc= -0.054 X(o=-0.054,f=0.0032) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 59 ASN : amide:sc= -1.05 X(o=-1.1,f=-1.4) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ -161:sc= -0.0135 (180deg=-0.203) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 77 HIS :FLIP no HD1:sc= -0.787 F(o=-1.8,f=-0.79) USER MOD Single : A 78 THR OG1 : rot 84:sc= 0.36 USER MOD Single : A 82 GLN : amide:sc=-0.00254 X(o=-0.0025,f=0) USER MOD ----------------------------------------------------------------- ATOM 358 N ALA A 26 0.972 11.762 10.768 1.00 0.00 N ATOM 359 CA ALA A 26 1.418 10.476 10.247 1.00 0.00 C ATOM 360 C ALA A 26 2.748 10.612 9.513 1.00 0.00 C ATOM 361 O ALA A 26 2.795 10.587 8.282 1.00 0.00 O ATOM 362 CB ALA A 26 0.362 9.885 9.325 1.00 0.00 C ATOM 0 HA ALA A 26 1.566 9.802 11.091 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.709 8.925 8.943 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.566 9.742 9.879 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.185 10.565 8.491 1.00 0.00 H new ATOM 368 N THR A 27 3.827 10.758 10.275 1.00 0.00 N ATOM 369 CA THR A 27 5.157 10.900 9.696 1.00 0.00 C ATOM 370 C THR A 27 5.729 9.546 9.293 1.00 0.00 C ATOM 371 O THR A 27 6.545 9.454 8.375 1.00 0.00 O ATOM 372 CB THR A 27 6.127 11.582 10.680 1.00 0.00 C ATOM 373 OG1 THR A 27 5.418 12.018 11.845 1.00 0.00 O ATOM 374 CG2 THR A 27 6.815 12.770 10.025 1.00 0.00 C ATOM 0 H THR A 27 3.806 10.781 11.295 1.00 0.00 H new ATOM 0 HA THR A 27 5.051 11.525 8.809 1.00 0.00 H new ATOM 0 HB THR A 27 6.887 10.856 10.969 1.00 0.00 H new ATOM 0 HG1 THR A 27 6.042 12.449 12.466 1.00 0.00 H new ATOM 0 HG21 THR A 27 7.495 13.236 10.739 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.378 12.430 9.156 1.00 0.00 H new ATOM 0 HG23 THR A 27 6.066 13.497 9.711 1.00 0.00 H new ATOM 382 N HIS A 28 5.297 8.496 9.984 1.00 0.00 N ATOM 383 CA HIS A 28 5.766 7.145 9.696 1.00 0.00 C ATOM 384 C HIS A 28 4.605 6.243 9.290 1.00 0.00 C ATOM 385 O HIS A 28 3.448 6.520 9.607 1.00 0.00 O ATOM 386 CB HIS A 28 6.479 6.560 10.915 1.00 0.00 C ATOM 387 CG HIS A 28 7.648 7.376 11.374 1.00 0.00 C ATOM 388 ND1 HIS A 28 7.514 8.585 12.024 1.00 0.00 N ATOM 389 CD2 HIS A 28 8.979 7.150 11.276 1.00 0.00 C ATOM 390 CE1 HIS A 28 8.711 9.068 12.303 1.00 0.00 C ATOM 391 NE2 HIS A 28 9.618 8.216 11.860 1.00 0.00 N ATOM 0 H HIS A 28 4.623 8.555 10.747 1.00 0.00 H new ATOM 0 HA HIS A 28 6.469 7.200 8.865 1.00 0.00 H new ATOM 0 HB2 HIS A 28 5.766 6.470 11.734 1.00 0.00 H new ATOM 0 HB3 HIS A 28 6.821 5.553 10.677 1.00 0.00 H new ATOM 0 HD2 HIS A 28 9.451 6.291 10.823 1.00 0.00 H new ATOM 0 HE1 HIS A 28 8.914 10.001 12.808 1.00 0.00 H new ATOM 0 HE2 HIS A 28 10.628 8.331 11.939 1.00 0.00 H new ATOM 399 N CYS A 29 4.921 5.161 8.585 1.00 0.00 N ATOM 400 CA CYS A 29 3.906 4.218 8.133 1.00 0.00 C ATOM 401 C CYS A 29 3.065 3.721 9.306 1.00 0.00 C ATOM 402 O CYS A 29 3.549 3.626 10.434 1.00 0.00 O ATOM 403 CB CYS A 29 4.561 3.032 7.423 1.00 0.00 C ATOM 404 SG CYS A 29 3.382 1.911 6.604 1.00 0.00 S ATOM 0 H CYS A 29 5.874 4.916 8.315 1.00 0.00 H new ATOM 0 HA CYS A 29 3.251 4.736 7.432 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.263 3.410 6.679 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.142 2.463 8.149 1.00 0.00 H new ATOM 0 HG CYS A 29 3.917 1.437 5.518 1.00 0.00 H new ATOM 409 N ARG A 30 1.804 3.406 9.031 1.00 0.00 N ATOM 410 CA ARG A 30 0.895 2.920 10.062 1.00 0.00 C ATOM 411 C ARG A 30 0.857 1.395 10.078 1.00 0.00 C ATOM 412 O ARG A 30 -0.208 0.793 10.220 1.00 0.00 O ATOM 413 CB ARG A 30 -0.512 3.474 9.834 1.00 0.00 C ATOM 414 CG ARG A 30 -1.224 3.875 11.116 1.00 0.00 C ATOM 415 CD ARG A 30 -2.141 2.769 11.614 1.00 0.00 C ATOM 416 NE ARG A 30 -3.091 3.253 12.611 1.00 0.00 N ATOM 417 CZ ARG A 30 -3.754 2.457 13.443 1.00 0.00 C ATOM 418 NH1 ARG A 30 -3.570 1.145 13.397 1.00 0.00 N ATOM 419 NH2 ARG A 30 -4.602 2.973 14.323 1.00 0.00 N ATOM 0 H ARG A 30 1.388 3.479 8.102 1.00 0.00 H new ATOM 0 HA ARG A 30 1.262 3.267 11.028 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -0.450 4.341 9.177 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.109 2.724 9.316 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.487 4.111 11.884 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.805 4.781 10.942 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.686 2.343 10.771 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -1.541 1.967 12.044 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.255 4.258 12.672 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.918 0.745 12.722 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.080 0.536 14.037 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.746 3.982 14.362 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.110 2.361 14.961 1.00 0.00 H new ATOM 433 N GLN A 31 2.024 0.777 9.931 1.00 0.00 N ATOM 434 CA GLN A 31 2.122 -0.678 9.927 1.00 0.00 C ATOM 435 C GLN A 31 3.577 -1.126 10.034 1.00 0.00 C ATOM 436 O GLN A 31 3.909 -2.007 10.827 1.00 0.00 O ATOM 437 CB GLN A 31 1.493 -1.250 8.655 1.00 0.00 C ATOM 438 CG GLN A 31 1.394 -2.767 8.654 1.00 0.00 C ATOM 439 CD GLN A 31 0.209 -3.273 7.856 1.00 0.00 C ATOM 440 OE1 GLN A 31 -0.931 -3.230 8.320 1.00 0.00 O ATOM 441 NE2 GLN A 31 0.472 -3.758 6.648 1.00 0.00 N ATOM 0 H GLN A 31 2.914 1.260 9.813 1.00 0.00 H new ATOM 0 HA GLN A 31 1.579 -1.055 10.794 1.00 0.00 H new ATOM 0 HB2 GLN A 31 0.495 -0.829 8.532 1.00 0.00 H new ATOM 0 HB3 GLN A 31 2.081 -0.932 7.794 1.00 0.00 H new ATOM 0 HG2 GLN A 31 2.311 -3.187 8.241 1.00 0.00 H new ATOM 0 HG3 GLN A 31 1.314 -3.123 9.681 1.00 0.00 H new ATOM 0 HE21 GLN A 31 1.432 -3.775 6.303 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.286 -4.114 6.065 1.00 0.00 H new ATOM 450 N CYS A 32 4.440 -0.513 9.231 1.00 0.00 N ATOM 451 CA CYS A 32 5.859 -0.848 9.234 1.00 0.00 C ATOM 452 C CYS A 32 6.605 -0.043 10.293 1.00 0.00 C ATOM 453 O CYS A 32 7.643 -0.472 10.795 1.00 0.00 O ATOM 454 CB CYS A 32 6.469 -0.587 7.855 1.00 0.00 C ATOM 455 SG CYS A 32 5.520 -1.304 6.475 1.00 0.00 S ATOM 0 H CYS A 32 4.181 0.219 8.569 1.00 0.00 H new ATOM 0 HA CYS A 32 5.957 -1.907 9.472 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.552 0.489 7.704 1.00 0.00 H new ATOM 0 HB3 CYS A 32 7.481 -0.991 7.835 1.00 0.00 H new ATOM 0 HG CYS A 32 5.476 -0.455 5.491 1.00 0.00 H new ATOM 460 N GLU A 33 6.068 1.127 10.628 1.00 0.00 N ATOM 461 CA GLU A 33 6.684 1.991 11.627 1.00 0.00 C ATOM 462 C GLU A 33 8.063 2.457 11.168 1.00 0.00 C ATOM 463 O GLU A 33 8.983 2.601 11.974 1.00 0.00 O ATOM 464 CB GLU A 33 6.800 1.259 12.966 1.00 0.00 C ATOM 465 CG GLU A 33 6.880 2.191 14.164 1.00 0.00 C ATOM 466 CD GLU A 33 7.520 1.534 15.371 1.00 0.00 C ATOM 467 OE1 GLU A 33 7.936 0.362 15.260 1.00 0.00 O ATOM 468 OE2 GLU A 33 7.606 2.194 16.429 1.00 0.00 O ATOM 0 H GLU A 33 5.209 1.497 10.222 1.00 0.00 H new ATOM 0 HA GLU A 33 6.048 2.867 11.754 1.00 0.00 H new ATOM 0 HB2 GLU A 33 5.940 0.600 13.086 1.00 0.00 H new ATOM 0 HB3 GLU A 33 7.687 0.626 12.949 1.00 0.00 H new ATOM 0 HG2 GLU A 33 7.452 3.078 13.892 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.877 2.526 14.427 1.00 0.00 H new ATOM 475 N LYS A 34 8.200 2.690 9.867 1.00 0.00 N ATOM 476 CA LYS A 34 9.465 3.139 9.299 1.00 0.00 C ATOM 477 C LYS A 34 9.348 4.566 8.772 1.00 0.00 C ATOM 478 O LYS A 34 8.269 5.004 8.375 1.00 0.00 O ATOM 479 CB LYS A 34 9.902 2.202 8.171 1.00 0.00 C ATOM 480 CG LYS A 34 10.613 0.952 8.660 1.00 0.00 C ATOM 481 CD LYS A 34 11.925 0.733 7.926 1.00 0.00 C ATOM 482 CE LYS A 34 12.488 -0.655 8.191 1.00 0.00 C ATOM 483 NZ LYS A 34 13.369 -1.117 7.083 1.00 0.00 N ATOM 0 H LYS A 34 7.450 2.575 9.186 1.00 0.00 H new ATOM 0 HA LYS A 34 10.216 3.122 10.089 1.00 0.00 H new ATOM 0 HB2 LYS A 34 9.025 1.909 7.593 1.00 0.00 H new ATOM 0 HB3 LYS A 34 10.563 2.745 7.495 1.00 0.00 H new ATOM 0 HG2 LYS A 34 10.803 1.036 9.730 1.00 0.00 H new ATOM 0 HG3 LYS A 34 9.967 0.086 8.518 1.00 0.00 H new ATOM 0 HD2 LYS A 34 11.770 0.866 6.855 1.00 0.00 H new ATOM 0 HD3 LYS A 34 12.648 1.486 8.239 1.00 0.00 H new ATOM 0 HE2 LYS A 34 13.052 -0.646 9.124 1.00 0.00 H new ATOM 0 HE3 LYS A 34 11.668 -1.361 8.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 13.733 -2.067 7.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 12.825 -1.150 6.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 14.166 -0.458 6.975 1.00 0.00 H new ATOM 497 N GLU A 35 10.466 5.285 8.770 1.00 0.00 N ATOM 498 CA GLU A 35 10.488 6.662 8.291 1.00 0.00 C ATOM 499 C GLU A 35 10.381 6.710 6.770 1.00 0.00 C ATOM 500 O GLU A 35 11.129 6.036 6.062 1.00 0.00 O ATOM 501 CB GLU A 35 11.769 7.364 8.746 1.00 0.00 C ATOM 502 CG GLU A 35 11.867 8.809 8.287 1.00 0.00 C ATOM 503 CD GLU A 35 12.911 9.596 9.057 1.00 0.00 C ATOM 504 OE1 GLU A 35 13.948 9.004 9.423 1.00 0.00 O ATOM 505 OE2 GLU A 35 12.690 10.802 9.293 1.00 0.00 O ATOM 0 H GLU A 35 11.368 4.937 9.095 1.00 0.00 H new ATOM 0 HA GLU A 35 9.628 7.181 8.715 1.00 0.00 H new ATOM 0 HB2 GLU A 35 11.823 7.333 9.834 1.00 0.00 H new ATOM 0 HB3 GLU A 35 12.630 6.812 8.368 1.00 0.00 H new ATOM 0 HG2 GLU A 35 12.110 8.833 7.225 1.00 0.00 H new ATOM 0 HG3 GLU A 35 10.896 9.290 8.403 1.00 0.00 H new ATOM 512 N PHE A 36 9.445 7.513 6.273 1.00 0.00 N ATOM 513 CA PHE A 36 9.239 7.649 4.836 1.00 0.00 C ATOM 514 C PHE A 36 10.454 8.287 4.170 1.00 0.00 C ATOM 515 O PHE A 36 11.110 9.153 4.749 1.00 0.00 O ATOM 516 CB PHE A 36 7.991 8.488 4.556 1.00 0.00 C ATOM 517 CG PHE A 36 6.705 7.754 4.811 1.00 0.00 C ATOM 518 CD1 PHE A 36 6.493 6.495 4.273 1.00 0.00 C ATOM 519 CD2 PHE A 36 5.709 8.324 5.588 1.00 0.00 C ATOM 520 CE1 PHE A 36 5.311 5.817 4.506 1.00 0.00 C ATOM 521 CE2 PHE A 36 4.526 7.650 5.824 1.00 0.00 C ATOM 522 CZ PHE A 36 4.326 6.396 5.282 1.00 0.00 C ATOM 0 H PHE A 36 8.818 8.079 6.844 1.00 0.00 H new ATOM 0 HA PHE A 36 9.100 6.652 4.418 1.00 0.00 H new ATOM 0 HB2 PHE A 36 8.018 9.383 5.177 1.00 0.00 H new ATOM 0 HB3 PHE A 36 8.011 8.819 3.518 1.00 0.00 H new ATOM 0 HD1 PHE A 36 7.260 6.038 3.665 1.00 0.00 H new ATOM 0 HD2 PHE A 36 5.859 9.305 6.014 1.00 0.00 H new ATOM 0 HE1 PHE A 36 5.158 4.836 4.082 1.00 0.00 H new ATOM 0 HE2 PHE A 36 3.758 8.104 6.432 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.401 5.869 5.464 1.00 0.00 H new ATOM 532 N SER A 37 10.749 7.852 2.949 1.00 0.00 N ATOM 533 CA SER A 37 11.888 8.376 2.205 1.00 0.00 C ATOM 534 C SER A 37 11.459 8.856 0.822 1.00 0.00 C ATOM 535 O SER A 37 10.275 8.828 0.483 1.00 0.00 O ATOM 536 CB SER A 37 12.974 7.306 2.071 1.00 0.00 C ATOM 537 OG SER A 37 13.230 6.682 3.318 1.00 0.00 O ATOM 0 H SER A 37 10.215 7.138 2.454 1.00 0.00 H new ATOM 0 HA SER A 37 12.291 9.225 2.757 1.00 0.00 H new ATOM 0 HB2 SER A 37 12.663 6.557 1.343 1.00 0.00 H new ATOM 0 HB3 SER A 37 13.890 7.758 1.692 1.00 0.00 H new ATOM 0 HG SER A 37 13.926 6.001 3.206 1.00 0.00 H new ATOM 543 N ILE A 38 12.429 9.298 0.028 1.00 0.00 N ATOM 544 CA ILE A 38 12.152 9.783 -1.318 1.00 0.00 C ATOM 545 C ILE A 38 11.561 8.680 -2.189 1.00 0.00 C ATOM 546 O ILE A 38 10.529 8.870 -2.833 1.00 0.00 O ATOM 547 CB ILE A 38 13.425 10.328 -1.992 1.00 0.00 C ATOM 548 CG1 ILE A 38 14.112 11.350 -1.084 1.00 0.00 C ATOM 549 CG2 ILE A 38 13.086 10.951 -3.338 1.00 0.00 C ATOM 550 CD1 ILE A 38 13.228 12.521 -0.716 1.00 0.00 C ATOM 0 H ILE A 38 13.413 9.330 0.294 1.00 0.00 H new ATOM 0 HA ILE A 38 11.428 10.592 -1.220 1.00 0.00 H new ATOM 0 HB ILE A 38 14.113 9.499 -2.160 1.00 0.00 H new ATOM 0 HG12 ILE A 38 14.439 10.851 -0.172 1.00 0.00 H new ATOM 0 HG13 ILE A 38 15.007 11.723 -1.582 1.00 0.00 H new ATOM 0 HG21 ILE A 38 13.996 11.332 -3.802 1.00 0.00 H new ATOM 0 HG22 ILE A 38 12.637 10.198 -3.985 1.00 0.00 H new ATOM 0 HG23 ILE A 38 12.382 11.771 -3.193 1.00 0.00 H new ATOM 0 HD11 ILE A 38 13.780 13.205 -0.071 1.00 0.00 H new ATOM 0 HD12 ILE A 38 12.921 13.044 -1.622 1.00 0.00 H new ATOM 0 HD13 ILE A 38 12.345 12.159 -0.189 1.00 0.00 H new ATOM 562 N SER A 39 12.221 7.527 -2.203 1.00 0.00 N ATOM 563 CA SER A 39 11.763 6.393 -2.997 1.00 0.00 C ATOM 564 C SER A 39 10.554 5.728 -2.346 1.00 0.00 C ATOM 565 O SER A 39 9.709 5.147 -3.028 1.00 0.00 O ATOM 566 CB SER A 39 12.890 5.373 -3.168 1.00 0.00 C ATOM 567 OG SER A 39 13.558 5.141 -1.940 1.00 0.00 O ATOM 0 H SER A 39 13.075 7.353 -1.673 1.00 0.00 H new ATOM 0 HA SER A 39 11.468 6.764 -3.978 1.00 0.00 H new ATOM 0 HB2 SER A 39 12.482 4.436 -3.547 1.00 0.00 H new ATOM 0 HB3 SER A 39 13.602 5.734 -3.910 1.00 0.00 H new ATOM 0 HG SER A 39 14.273 4.484 -2.075 1.00 0.00 H new ATOM 573 N ARG A 40 10.479 5.817 -1.022 1.00 0.00 N ATOM 574 CA ARG A 40 9.375 5.223 -0.278 1.00 0.00 C ATOM 575 C ARG A 40 8.351 6.284 0.115 1.00 0.00 C ATOM 576 O ARG A 40 8.241 6.651 1.285 1.00 0.00 O ATOM 577 CB ARG A 40 9.898 4.516 0.974 1.00 0.00 C ATOM 578 CG ARG A 40 8.808 3.845 1.794 1.00 0.00 C ATOM 579 CD ARG A 40 8.980 2.334 1.818 1.00 0.00 C ATOM 580 NE ARG A 40 9.769 1.891 2.964 1.00 0.00 N ATOM 581 CZ ARG A 40 10.186 0.641 3.130 1.00 0.00 C ATOM 582 NH1 ARG A 40 9.892 -0.285 2.227 1.00 0.00 N ATOM 583 NH2 ARG A 40 10.900 0.314 4.200 1.00 0.00 N ATOM 0 H ARG A 40 11.170 6.295 -0.443 1.00 0.00 H new ATOM 0 HA ARG A 40 8.887 4.492 -0.923 1.00 0.00 H new ATOM 0 HB2 ARG A 40 10.632 3.766 0.678 1.00 0.00 H new ATOM 0 HB3 ARG A 40 10.418 5.241 1.600 1.00 0.00 H new ATOM 0 HG2 ARG A 40 8.828 4.231 2.813 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.832 4.095 1.378 1.00 0.00 H new ATOM 0 HD2 ARG A 40 8.000 1.858 1.847 1.00 0.00 H new ATOM 0 HD3 ARG A 40 9.465 2.010 0.897 1.00 0.00 H new ATOM 0 HE ARG A 40 10.013 2.579 3.676 1.00 0.00 H new ATOM 0 HH11 ARG A 40 9.344 -0.038 1.403 1.00 0.00 H new ATOM 0 HH12 ARG A 40 10.214 -1.244 2.357 1.00 0.00 H new ATOM 0 HH21 ARG A 40 11.129 1.023 4.896 1.00 0.00 H new ATOM 0 HH22 ARG A 40 11.219 -0.646 4.326 1.00 0.00 H new ATOM 597 N ARG A 41 7.605 6.773 -0.870 1.00 0.00 N ATOM 598 CA ARG A 41 6.592 7.792 -0.628 1.00 0.00 C ATOM 599 C ARG A 41 5.413 7.214 0.149 1.00 0.00 C ATOM 600 O ARG A 41 5.360 6.013 0.416 1.00 0.00 O ATOM 601 CB ARG A 41 6.104 8.382 -1.953 1.00 0.00 C ATOM 602 CG ARG A 41 7.180 9.135 -2.718 1.00 0.00 C ATOM 603 CD ARG A 41 6.616 10.370 -3.402 1.00 0.00 C ATOM 604 NE ARG A 41 5.442 10.059 -4.212 1.00 0.00 N ATOM 605 CZ ARG A 41 4.766 10.968 -4.907 1.00 0.00 C ATOM 606 NH1 ARG A 41 5.147 12.237 -4.890 1.00 0.00 N ATOM 607 NH2 ARG A 41 3.708 10.607 -5.621 1.00 0.00 N ATOM 0 H ARG A 41 7.683 6.479 -1.844 1.00 0.00 H new ATOM 0 HA ARG A 41 7.045 8.583 -0.031 1.00 0.00 H new ATOM 0 HB2 ARG A 41 5.720 7.577 -2.580 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.271 9.057 -1.756 1.00 0.00 H new ATOM 0 HG2 ARG A 41 7.976 9.428 -2.034 1.00 0.00 H new ATOM 0 HG3 ARG A 41 7.626 8.477 -3.463 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.351 11.112 -2.649 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.384 10.817 -4.033 1.00 0.00 H new ATOM 0 HE ARG A 41 5.123 9.091 -4.246 1.00 0.00 H new ATOM 0 HH11 ARG A 41 5.961 12.518 -4.343 1.00 0.00 H new ATOM 0 HH12 ARG A 41 4.627 12.933 -5.424 1.00 0.00 H new ATOM 0 HH21 ARG A 41 3.412 9.631 -5.637 1.00 0.00 H new ATOM 0 HH22 ARG A 41 3.190 11.306 -6.154 1.00 0.00 H new ATOM 621 N LYS A 42 4.468 8.075 0.509 1.00 0.00 N ATOM 622 CA LYS A 42 3.288 7.651 1.254 1.00 0.00 C ATOM 623 C LYS A 42 2.041 7.710 0.378 1.00 0.00 C ATOM 624 O LYS A 42 1.957 8.519 -0.547 1.00 0.00 O ATOM 625 CB LYS A 42 3.098 8.532 2.491 1.00 0.00 C ATOM 626 CG LYS A 42 2.807 9.987 2.163 1.00 0.00 C ATOM 627 CD LYS A 42 2.165 10.705 3.338 1.00 0.00 C ATOM 628 CE LYS A 42 3.200 11.121 4.371 1.00 0.00 C ATOM 629 NZ LYS A 42 3.259 12.600 4.533 1.00 0.00 N ATOM 0 H LYS A 42 4.496 9.072 0.297 1.00 0.00 H new ATOM 0 HA LYS A 42 3.439 6.619 1.570 1.00 0.00 H new ATOM 0 HB2 LYS A 42 2.279 8.132 3.089 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.997 8.480 3.106 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.734 10.492 1.889 1.00 0.00 H new ATOM 0 HG3 LYS A 42 2.147 10.041 1.297 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.632 11.586 2.980 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.426 10.053 3.804 1.00 0.00 H new ATOM 0 HE2 LYS A 42 2.962 10.660 5.330 1.00 0.00 H new ATOM 0 HE3 LYS A 42 4.180 10.749 4.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.976 12.843 5.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 3.511 13.039 3.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 2.331 12.953 4.842 1.00 0.00 H new ATOM 643 N HIS A 43 1.073 6.849 0.676 1.00 0.00 N ATOM 644 CA HIS A 43 -0.171 6.804 -0.083 1.00 0.00 C ATOM 645 C HIS A 43 -1.376 6.978 0.837 1.00 0.00 C ATOM 646 O HIS A 43 -1.256 6.880 2.059 1.00 0.00 O ATOM 647 CB HIS A 43 -0.282 5.483 -0.844 1.00 0.00 C ATOM 648 CG HIS A 43 0.849 5.244 -1.797 1.00 0.00 C ATOM 649 ND1 HIS A 43 0.821 5.649 -3.115 1.00 0.00 N ATOM 650 CD2 HIS A 43 2.046 4.638 -1.616 1.00 0.00 C ATOM 651 CE1 HIS A 43 1.951 5.301 -3.704 1.00 0.00 C ATOM 652 NE2 HIS A 43 2.712 4.687 -2.816 1.00 0.00 N ATOM 0 H HIS A 43 1.127 6.173 1.438 1.00 0.00 H new ATOM 0 HA HIS A 43 -0.161 7.626 -0.798 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -0.322 4.663 -0.127 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -1.221 5.469 -1.397 1.00 0.00 H new ATOM 0 HD2 HIS A 43 2.409 4.198 -0.699 1.00 0.00 H new ATOM 0 HE1 HIS A 43 2.209 5.487 -4.736 1.00 0.00 H new ATOM 0 HE2 HIS A 43 3.643 4.310 -2.993 1.00 0.00 H new ATOM 660 N HIS A 44 -2.536 7.236 0.242 1.00 0.00 N ATOM 661 CA HIS A 44 -3.763 7.423 1.009 1.00 0.00 C ATOM 662 C HIS A 44 -4.786 6.344 0.668 1.00 0.00 C ATOM 663 O HIS A 44 -5.037 6.058 -0.503 1.00 0.00 O ATOM 664 CB HIS A 44 -4.354 8.807 0.736 1.00 0.00 C ATOM 665 CG HIS A 44 -4.331 9.714 1.928 1.00 0.00 C ATOM 666 ND1 HIS A 44 -5.358 9.775 2.846 1.00 0.00 N ATOM 667 CD2 HIS A 44 -3.397 10.597 2.350 1.00 0.00 C ATOM 668 CE1 HIS A 44 -5.057 10.659 3.781 1.00 0.00 C ATOM 669 NE2 HIS A 44 -3.872 11.172 3.503 1.00 0.00 N ATOM 0 H HIS A 44 -2.652 7.320 -0.768 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.516 7.344 2.068 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.800 9.276 -0.077 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -5.383 8.693 0.396 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -2.453 10.810 1.870 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -5.675 10.918 4.628 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -3.388 11.880 4.055 1.00 0.00 H new ATOM 677 N CYS A 45 -5.374 5.747 1.700 1.00 0.00 N ATOM 678 CA CYS A 45 -6.369 4.698 1.511 1.00 0.00 C ATOM 679 C CYS A 45 -7.736 5.296 1.192 1.00 0.00 C ATOM 680 O CYS A 45 -8.078 6.379 1.668 1.00 0.00 O ATOM 681 CB CYS A 45 -6.463 3.823 2.763 1.00 0.00 C ATOM 682 SG CYS A 45 -7.297 2.227 2.494 1.00 0.00 S ATOM 0 H CYS A 45 -5.178 5.972 2.675 1.00 0.00 H new ATOM 0 HA CYS A 45 -6.055 4.082 0.668 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -5.457 3.636 3.139 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -6.996 4.373 3.538 1.00 0.00 H new ATOM 0 HG CYS A 45 -6.698 1.303 3.185 1.00 0.00 H new ATOM 687 N ARG A 46 -8.515 4.583 0.385 1.00 0.00 N ATOM 688 CA ARG A 46 -9.844 5.043 0.001 1.00 0.00 C ATOM 689 C ARG A 46 -10.919 4.352 0.834 1.00 0.00 C ATOM 690 O ARG A 46 -12.089 4.323 0.454 1.00 0.00 O ATOM 691 CB ARG A 46 -10.088 4.781 -1.486 1.00 0.00 C ATOM 692 CG ARG A 46 -9.562 5.882 -2.393 1.00 0.00 C ATOM 693 CD ARG A 46 -8.083 5.696 -2.694 1.00 0.00 C ATOM 694 NE ARG A 46 -7.407 6.970 -2.924 1.00 0.00 N ATOM 695 CZ ARG A 46 -7.602 7.721 -4.002 1.00 0.00 C ATOM 696 NH1 ARG A 46 -8.449 7.328 -4.944 1.00 0.00 N ATOM 697 NH2 ARG A 46 -6.950 8.868 -4.140 1.00 0.00 N ATOM 0 H ARG A 46 -8.248 3.684 -0.016 1.00 0.00 H new ATOM 0 HA ARG A 46 -9.898 6.116 0.187 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -9.616 3.838 -1.762 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -11.158 4.663 -1.655 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -10.126 5.888 -3.325 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -9.719 6.851 -1.920 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.606 5.178 -1.862 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.969 5.061 -3.573 1.00 0.00 H new ATOM 0 HE ARG A 46 -6.749 7.301 -2.218 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -8.953 6.447 -4.842 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -8.597 7.907 -5.771 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -6.298 9.174 -3.418 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -7.101 9.444 -4.968 1.00 0.00 H new ATOM 711 N ASN A 47 -10.514 3.797 1.972 1.00 0.00 N ATOM 712 CA ASN A 47 -11.443 3.106 2.858 1.00 0.00 C ATOM 713 C ASN A 47 -11.269 3.573 4.300 1.00 0.00 C ATOM 714 O ASN A 47 -12.115 4.288 4.839 1.00 0.00 O ATOM 715 CB ASN A 47 -11.233 1.593 2.771 1.00 0.00 C ATOM 716 CG ASN A 47 -12.163 0.826 3.691 1.00 0.00 C ATOM 717 OD1 ASN A 47 -13.057 1.403 4.310 1.00 0.00 O ATOM 718 ND2 ASN A 47 -11.956 -0.483 3.785 1.00 0.00 N ATOM 0 H ASN A 47 -9.549 3.813 2.302 1.00 0.00 H new ATOM 0 HA ASN A 47 -12.457 3.344 2.538 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -11.391 1.266 1.744 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -10.200 1.357 3.025 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -12.550 -1.051 4.389 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -11.203 -0.920 3.254 1.00 0.00 H new ATOM 725 N CYS A 48 -10.167 3.164 4.920 1.00 0.00 N ATOM 726 CA CYS A 48 -9.881 3.540 6.299 1.00 0.00 C ATOM 727 C CYS A 48 -9.394 4.984 6.379 1.00 0.00 C ATOM 728 O CYS A 48 -9.551 5.647 7.403 1.00 0.00 O ATOM 729 CB CYS A 48 -8.831 2.602 6.897 1.00 0.00 C ATOM 730 SG CYS A 48 -7.204 2.690 6.083 1.00 0.00 S ATOM 0 H CYS A 48 -9.457 2.572 4.489 1.00 0.00 H new ATOM 0 HA CYS A 48 -10.804 3.454 6.872 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -8.709 2.837 7.954 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -9.199 1.578 6.839 1.00 0.00 H new ATOM 0 HG CYS A 48 -7.340 2.447 4.813 1.00 0.00 H new ATOM 735 N GLY A 49 -8.801 5.465 5.290 1.00 0.00 N ATOM 736 CA GLY A 49 -8.300 6.826 5.258 1.00 0.00 C ATOM 737 C GLY A 49 -7.093 7.022 6.153 1.00 0.00 C ATOM 738 O GLY A 49 -7.093 7.888 7.028 1.00 0.00 O ATOM 0 H GLY A 49 -8.659 4.936 4.430 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -8.035 7.088 4.234 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -9.092 7.508 5.567 1.00 0.00 H new ATOM 742 N HIS A 50 -6.060 6.213 5.936 1.00 0.00 N ATOM 743 CA HIS A 50 -4.841 6.300 6.731 1.00 0.00 C ATOM 744 C HIS A 50 -3.610 6.368 5.833 1.00 0.00 C ATOM 745 O HIS A 50 -3.707 6.200 4.617 1.00 0.00 O ATOM 746 CB HIS A 50 -4.734 5.101 7.673 1.00 0.00 C ATOM 747 CG HIS A 50 -5.484 5.278 8.957 1.00 0.00 C ATOM 748 ND1 HIS A 50 -4.863 5.536 10.161 1.00 0.00 N ATOM 749 CD2 HIS A 50 -6.811 5.234 9.221 1.00 0.00 C ATOM 750 CE1 HIS A 50 -5.776 5.643 11.110 1.00 0.00 C ATOM 751 NE2 HIS A 50 -6.966 5.464 10.566 1.00 0.00 N ATOM 0 H HIS A 50 -6.044 5.490 5.216 1.00 0.00 H new ATOM 0 HA HIS A 50 -4.888 7.214 7.323 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -5.109 4.214 7.162 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -3.683 4.919 7.898 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -7.601 5.052 8.507 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -5.582 5.843 12.153 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -7.856 5.492 11.064 1.00 0.00 H new ATOM 759 N ILE A 51 -2.454 6.617 6.439 1.00 0.00 N ATOM 760 CA ILE A 51 -1.205 6.707 5.693 1.00 0.00 C ATOM 761 C ILE A 51 -0.465 5.373 5.697 1.00 0.00 C ATOM 762 O ILE A 51 -0.420 4.679 6.712 1.00 0.00 O ATOM 763 CB ILE A 51 -0.281 7.795 6.271 1.00 0.00 C ATOM 764 CG1 ILE A 51 -1.013 9.137 6.332 1.00 0.00 C ATOM 765 CG2 ILE A 51 0.985 7.914 5.436 1.00 0.00 C ATOM 766 CD1 ILE A 51 -1.524 9.608 4.988 1.00 0.00 C ATOM 0 H ILE A 51 -2.356 6.760 7.444 1.00 0.00 H new ATOM 0 HA ILE A 51 -1.468 6.971 4.669 1.00 0.00 H new ATOM 0 HB ILE A 51 0.001 7.510 7.284 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -1.853 9.053 7.022 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -0.340 9.891 6.740 1.00 0.00 H new ATOM 0 HG21 ILE A 51 1.628 8.687 5.857 1.00 0.00 H new ATOM 0 HG22 ILE A 51 1.514 6.961 5.439 1.00 0.00 H new ATOM 0 HG23 ILE A 51 0.722 8.179 4.412 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -2.032 10.565 5.107 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -0.686 9.725 4.301 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -2.223 8.874 4.587 1.00 0.00 H new ATOM 778 N PHE A 52 0.116 5.022 4.554 1.00 0.00 N ATOM 779 CA PHE A 52 0.855 3.772 4.425 1.00 0.00 C ATOM 780 C PHE A 52 1.950 3.894 3.370 1.00 0.00 C ATOM 781 O PHE A 52 2.040 4.900 2.665 1.00 0.00 O ATOM 782 CB PHE A 52 -0.095 2.628 4.061 1.00 0.00 C ATOM 783 CG PHE A 52 -1.027 2.246 5.175 1.00 0.00 C ATOM 784 CD1 PHE A 52 -0.590 1.444 6.218 1.00 0.00 C ATOM 785 CD2 PHE A 52 -2.340 2.687 5.180 1.00 0.00 C ATOM 786 CE1 PHE A 52 -1.446 1.090 7.243 1.00 0.00 C ATOM 787 CE2 PHE A 52 -3.201 2.337 6.203 1.00 0.00 C ATOM 788 CZ PHE A 52 -2.753 1.538 7.236 1.00 0.00 C ATOM 0 H PHE A 52 0.089 5.586 3.704 1.00 0.00 H new ATOM 0 HA PHE A 52 1.323 3.555 5.385 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -0.682 2.917 3.190 1.00 0.00 H new ATOM 0 HB3 PHE A 52 0.492 1.756 3.774 1.00 0.00 H new ATOM 0 HD1 PHE A 52 0.431 1.092 6.229 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.696 3.312 4.374 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -1.094 0.464 8.049 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -4.222 2.688 6.194 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.423 1.264 8.037 1.00 0.00 H new ATOM 798 N CYS A 53 2.782 2.862 3.267 1.00 0.00 N ATOM 799 CA CYS A 53 3.872 2.852 2.299 1.00 0.00 C ATOM 800 C CYS A 53 3.505 2.019 1.075 1.00 0.00 C ATOM 801 O CYS A 53 2.506 1.302 1.076 1.00 0.00 O ATOM 802 CB CYS A 53 5.147 2.301 2.942 1.00 0.00 C ATOM 803 SG CYS A 53 5.060 0.532 3.366 1.00 0.00 S ATOM 0 H CYS A 53 2.722 2.022 3.842 1.00 0.00 H new ATOM 0 HA CYS A 53 4.049 3.878 1.978 1.00 0.00 H new ATOM 0 HB2 CYS A 53 5.983 2.460 2.261 1.00 0.00 H new ATOM 0 HB3 CYS A 53 5.361 2.871 3.847 1.00 0.00 H new ATOM 0 HG CYS A 53 3.907 0.272 3.907 1.00 0.00 H new ATOM 808 N ASN A 54 4.322 2.120 0.031 1.00 0.00 N ATOM 809 CA ASN A 54 4.083 1.376 -1.201 1.00 0.00 C ATOM 810 C ASN A 54 3.925 -0.114 -0.914 1.00 0.00 C ATOM 811 O ASN A 54 3.056 -0.778 -1.481 1.00 0.00 O ATOM 812 CB ASN A 54 5.233 1.598 -2.186 1.00 0.00 C ATOM 813 CG ASN A 54 6.571 1.164 -1.619 1.00 0.00 C ATOM 814 OD1 ASN A 54 6.942 -0.007 -1.699 1.00 0.00 O ATOM 815 ND2 ASN A 54 7.304 2.110 -1.043 1.00 0.00 N ATOM 0 H ASN A 54 5.154 2.709 0.013 1.00 0.00 H new ATOM 0 HA ASN A 54 3.157 1.743 -1.645 1.00 0.00 H new ATOM 0 HB2 ASN A 54 5.034 1.045 -3.104 1.00 0.00 H new ATOM 0 HB3 ASN A 54 5.280 2.654 -2.454 1.00 0.00 H new ATOM 0 HD21 ASN A 54 8.214 1.878 -0.645 1.00 0.00 H new ATOM 0 HD22 ASN A 54 6.957 3.068 -0.999 1.00 0.00 H new ATOM 822 N THR A 55 4.770 -0.635 -0.029 1.00 0.00 N ATOM 823 CA THR A 55 4.725 -2.046 0.332 1.00 0.00 C ATOM 824 C THR A 55 3.403 -2.399 1.004 1.00 0.00 C ATOM 825 O THR A 55 2.961 -3.548 0.963 1.00 0.00 O ATOM 826 CB THR A 55 5.883 -2.421 1.276 1.00 0.00 C ATOM 827 OG1 THR A 55 6.802 -1.328 1.383 1.00 0.00 O ATOM 828 CG2 THR A 55 6.613 -3.656 0.771 1.00 0.00 C ATOM 0 H THR A 55 5.494 -0.100 0.451 1.00 0.00 H new ATOM 0 HA THR A 55 4.822 -2.613 -0.594 1.00 0.00 H new ATOM 0 HB THR A 55 5.465 -2.641 2.258 1.00 0.00 H new ATOM 0 HG1 THR A 55 6.439 -0.654 1.995 1.00 0.00 H new ATOM 0 HG21 THR A 55 7.427 -3.902 1.453 1.00 0.00 H new ATOM 0 HG22 THR A 55 5.918 -4.494 0.718 1.00 0.00 H new ATOM 0 HG23 THR A 55 7.019 -3.459 -0.221 1.00 0.00 H new ATOM 836 N CYS A 56 2.774 -1.404 1.622 1.00 0.00 N ATOM 837 CA CYS A 56 1.501 -1.609 2.303 1.00 0.00 C ATOM 838 C CYS A 56 0.332 -1.372 1.353 1.00 0.00 C ATOM 839 O CYS A 56 -0.739 -1.960 1.510 1.00 0.00 O ATOM 840 CB CYS A 56 1.389 -0.677 3.511 1.00 0.00 C ATOM 841 SG CYS A 56 2.238 -1.287 5.003 1.00 0.00 S ATOM 0 H CYS A 56 3.126 -0.447 1.665 1.00 0.00 H new ATOM 0 HA CYS A 56 1.463 -2.643 2.646 1.00 0.00 H new ATOM 0 HB2 CYS A 56 1.800 0.297 3.244 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.335 -0.525 3.743 1.00 0.00 H new ATOM 0 HG CYS A 56 2.685 -0.278 5.691 1.00 0.00 H new ATOM 846 N SER A 57 0.544 -0.506 0.367 1.00 0.00 N ATOM 847 CA SER A 57 -0.494 -0.187 -0.607 1.00 0.00 C ATOM 848 C SER A 57 -0.198 -0.846 -1.951 1.00 0.00 C ATOM 849 O SER A 57 -0.162 -0.181 -2.986 1.00 0.00 O ATOM 850 CB SER A 57 -0.609 1.328 -0.784 1.00 0.00 C ATOM 851 OG SER A 57 0.559 1.862 -1.382 1.00 0.00 O ATOM 0 H SER A 57 1.425 -0.013 0.221 1.00 0.00 H new ATOM 0 HA SER A 57 -1.441 -0.575 -0.232 1.00 0.00 H new ATOM 0 HB2 SER A 57 -1.476 1.560 -1.402 1.00 0.00 H new ATOM 0 HB3 SER A 57 -0.773 1.799 0.185 1.00 0.00 H new ATOM 0 HG SER A 57 0.721 1.416 -2.239 1.00 0.00 H new ATOM 857 N SER A 58 0.014 -2.158 -1.926 1.00 0.00 N ATOM 858 CA SER A 58 0.311 -2.908 -3.141 1.00 0.00 C ATOM 859 C SER A 58 -0.844 -3.837 -3.502 1.00 0.00 C ATOM 860 O SER A 58 -0.638 -4.911 -4.065 1.00 0.00 O ATOM 861 CB SER A 58 1.596 -3.718 -2.965 1.00 0.00 C ATOM 862 OG SER A 58 2.232 -3.943 -4.211 1.00 0.00 O ATOM 0 H SER A 58 -0.014 -2.724 -1.078 1.00 0.00 H new ATOM 0 HA SER A 58 0.449 -2.195 -3.954 1.00 0.00 H new ATOM 0 HB2 SER A 58 2.275 -3.188 -2.297 1.00 0.00 H new ATOM 0 HB3 SER A 58 1.366 -4.673 -2.493 1.00 0.00 H new ATOM 0 HG SER A 58 3.052 -4.462 -4.071 1.00 0.00 H new ATOM 868 N ASN A 59 -2.061 -3.414 -3.172 1.00 0.00 N ATOM 869 CA ASN A 59 -3.250 -4.208 -3.460 1.00 0.00 C ATOM 870 C ASN A 59 -4.457 -3.309 -3.710 1.00 0.00 C ATOM 871 O ASN A 59 -4.525 -2.191 -3.202 1.00 0.00 O ATOM 872 CB ASN A 59 -3.543 -5.164 -2.301 1.00 0.00 C ATOM 873 CG ASN A 59 -2.292 -5.847 -1.785 1.00 0.00 C ATOM 874 OD1 ASN A 59 -1.777 -6.776 -2.407 1.00 0.00 O ATOM 875 ND2 ASN A 59 -1.797 -5.389 -0.641 1.00 0.00 N ATOM 0 H ASN A 59 -2.249 -2.527 -2.705 1.00 0.00 H new ATOM 0 HA ASN A 59 -3.059 -4.789 -4.362 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -4.014 -4.611 -1.488 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -4.257 -5.919 -2.628 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -0.957 -5.810 -0.244 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -2.257 -4.616 -0.159 1.00 0.00 H new ATOM 882 N GLU A 60 -5.406 -3.807 -4.497 1.00 0.00 N ATOM 883 CA GLU A 60 -6.610 -3.048 -4.814 1.00 0.00 C ATOM 884 C GLU A 60 -7.863 -3.856 -4.491 1.00 0.00 C ATOM 885 O GLU A 60 -7.791 -5.058 -4.233 1.00 0.00 O ATOM 886 CB GLU A 60 -6.613 -2.649 -6.292 1.00 0.00 C ATOM 887 CG GLU A 60 -5.374 -1.879 -6.717 1.00 0.00 C ATOM 888 CD GLU A 60 -5.266 -1.733 -8.222 1.00 0.00 C ATOM 889 OE1 GLU A 60 -6.319 -1.667 -8.890 1.00 0.00 O ATOM 890 OE2 GLU A 60 -4.127 -1.685 -8.733 1.00 0.00 O ATOM 0 H GLU A 60 -5.364 -4.731 -4.926 1.00 0.00 H new ATOM 0 HA GLU A 60 -6.613 -2.146 -4.202 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -6.699 -3.548 -6.902 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -7.495 -2.041 -6.494 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -5.391 -0.890 -6.260 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -4.487 -2.389 -6.341 1.00 0.00 H new ATOM 897 N LEU A 61 -9.011 -3.187 -4.507 1.00 0.00 N ATOM 898 CA LEU A 61 -10.282 -3.842 -4.216 1.00 0.00 C ATOM 899 C LEU A 61 -11.455 -2.989 -4.689 1.00 0.00 C ATOM 900 O LEU A 61 -11.453 -1.769 -4.527 1.00 0.00 O ATOM 901 CB LEU A 61 -10.406 -4.113 -2.716 1.00 0.00 C ATOM 902 CG LEU A 61 -11.310 -5.280 -2.317 1.00 0.00 C ATOM 903 CD1 LEU A 61 -10.646 -6.608 -2.648 1.00 0.00 C ATOM 904 CD2 LEU A 61 -11.653 -5.208 -0.836 1.00 0.00 C ATOM 0 H LEU A 61 -9.088 -2.192 -4.718 1.00 0.00 H new ATOM 0 HA LEU A 61 -10.306 -4.790 -4.754 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -9.409 -4.299 -2.317 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -10.779 -3.209 -2.234 1.00 0.00 H new ATOM 0 HG LEU A 61 -12.236 -5.208 -2.888 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -11.304 -7.427 -2.357 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -10.453 -6.661 -3.719 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -9.704 -6.689 -2.105 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -12.297 -6.046 -0.570 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -10.737 -5.254 -0.248 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -12.172 -4.272 -0.628 1.00 0.00 H new ATOM 916 N ALA A 62 -12.456 -3.640 -5.272 1.00 0.00 N ATOM 917 CA ALA A 62 -13.637 -2.942 -5.764 1.00 0.00 C ATOM 918 C ALA A 62 -14.615 -2.651 -4.631 1.00 0.00 C ATOM 919 O ALA A 62 -15.333 -3.541 -4.173 1.00 0.00 O ATOM 920 CB ALA A 62 -14.317 -3.759 -6.853 1.00 0.00 C ATOM 0 H ALA A 62 -12.473 -4.650 -5.415 1.00 0.00 H new ATOM 0 HA ALA A 62 -13.316 -1.989 -6.186 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -15.198 -3.226 -7.211 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -13.624 -3.912 -7.680 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -14.618 -4.726 -6.449 1.00 0.00 H new ATOM 926 N LEU A 63 -14.637 -1.401 -4.182 1.00 0.00 N ATOM 927 CA LEU A 63 -15.527 -0.992 -3.100 1.00 0.00 C ATOM 928 C LEU A 63 -16.846 -0.461 -3.652 1.00 0.00 C ATOM 929 O LEU A 63 -16.944 -0.053 -4.809 1.00 0.00 O ATOM 930 CB LEU A 63 -14.855 0.076 -2.237 1.00 0.00 C ATOM 931 CG LEU A 63 -13.901 -0.435 -1.156 1.00 0.00 C ATOM 932 CD1 LEU A 63 -13.179 0.724 -0.488 1.00 0.00 C ATOM 933 CD2 LEU A 63 -14.657 -1.260 -0.125 1.00 0.00 C ATOM 0 H LEU A 63 -14.049 -0.653 -4.550 1.00 0.00 H new ATOM 0 HA LEU A 63 -15.738 -1.867 -2.485 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -14.302 0.749 -2.892 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -15.633 0.668 -1.756 1.00 0.00 H new ATOM 0 HG LEU A 63 -13.156 -1.075 -1.629 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -12.505 0.340 0.278 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -12.605 1.274 -1.234 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -13.909 1.391 -0.028 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -13.963 -1.616 0.636 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -15.424 -0.643 0.343 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -15.126 -2.113 -0.615 1.00 0.00 H new ATOM 945 N PRO A 64 -17.886 -0.464 -2.805 1.00 0.00 N ATOM 946 CA PRO A 64 -19.218 0.017 -3.184 1.00 0.00 C ATOM 947 C PRO A 64 -19.254 1.529 -3.379 1.00 0.00 C ATOM 948 O PRO A 64 -20.186 2.065 -3.977 1.00 0.00 O ATOM 949 CB PRO A 64 -20.094 -0.391 -1.997 1.00 0.00 C ATOM 950 CG PRO A 64 -19.154 -0.472 -0.843 1.00 0.00 C ATOM 951 CD PRO A 64 -17.841 -0.936 -1.410 1.00 0.00 C ATOM 0 HA PRO A 64 -19.546 -0.400 -4.136 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -20.881 0.341 -1.816 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -20.584 -1.348 -2.177 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -19.048 0.498 -0.357 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -19.521 -1.168 -0.089 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -16.996 -0.510 -0.869 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -17.740 -2.020 -1.356 1.00 0.00 H new ATOM 959 N SER A 65 -18.233 2.212 -2.869 1.00 0.00 N ATOM 960 CA SER A 65 -18.151 3.663 -2.984 1.00 0.00 C ATOM 961 C SER A 65 -17.716 4.073 -4.388 1.00 0.00 C ATOM 962 O SER A 65 -18.350 4.913 -5.026 1.00 0.00 O ATOM 963 CB SER A 65 -17.172 4.223 -1.950 1.00 0.00 C ATOM 964 OG SER A 65 -17.356 3.607 -0.688 1.00 0.00 O ATOM 0 H SER A 65 -17.452 1.783 -2.373 1.00 0.00 H new ATOM 0 HA SER A 65 -19.142 4.075 -2.795 1.00 0.00 H new ATOM 0 HB2 SER A 65 -16.149 4.064 -2.290 1.00 0.00 H new ATOM 0 HB3 SER A 65 -17.313 5.300 -1.857 1.00 0.00 H new ATOM 0 HG SER A 65 -16.718 3.981 -0.045 1.00 0.00 H new ATOM 970 N TYR A 66 -16.629 3.474 -4.862 1.00 0.00 N ATOM 971 CA TYR A 66 -16.106 3.777 -6.188 1.00 0.00 C ATOM 972 C TYR A 66 -16.537 2.719 -7.199 1.00 0.00 C ATOM 973 O TYR A 66 -16.807 1.568 -6.855 1.00 0.00 O ATOM 974 CB TYR A 66 -14.580 3.869 -6.149 1.00 0.00 C ATOM 975 CG TYR A 66 -14.061 4.944 -5.221 1.00 0.00 C ATOM 976 CD1 TYR A 66 -13.913 6.254 -5.658 1.00 0.00 C ATOM 977 CD2 TYR A 66 -13.720 4.649 -3.907 1.00 0.00 C ATOM 978 CE1 TYR A 66 -13.439 7.239 -4.813 1.00 0.00 C ATOM 979 CE2 TYR A 66 -13.247 5.627 -3.054 1.00 0.00 C ATOM 980 CZ TYR A 66 -13.107 6.921 -3.512 1.00 0.00 C ATOM 981 OH TYR A 66 -12.636 7.900 -2.668 1.00 0.00 O ATOM 0 H TYR A 66 -16.093 2.775 -4.347 1.00 0.00 H new ATOM 0 HA TYR A 66 -16.513 4.739 -6.500 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -14.174 2.906 -5.839 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -14.210 4.061 -7.156 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -14.173 6.507 -6.675 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -13.827 3.637 -3.546 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -13.329 8.253 -5.169 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -12.988 5.380 -2.035 1.00 0.00 H new ATOM 0 HH TYR A 66 -12.450 7.511 -1.788 1.00 0.00 H new ATOM 991 N PRO A 67 -16.604 3.116 -8.478 1.00 0.00 N ATOM 992 CA PRO A 67 -17.001 2.218 -9.567 1.00 0.00 C ATOM 993 C PRO A 67 -15.949 1.152 -9.851 1.00 0.00 C ATOM 994 O PRO A 67 -16.276 -0.012 -10.085 1.00 0.00 O ATOM 995 CB PRO A 67 -17.147 3.158 -10.766 1.00 0.00 C ATOM 996 CG PRO A 67 -16.257 4.311 -10.455 1.00 0.00 C ATOM 997 CD PRO A 67 -16.297 4.473 -8.961 1.00 0.00 C ATOM 0 HA PRO A 67 -17.909 1.665 -9.329 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -16.849 2.667 -11.692 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -18.181 3.479 -10.893 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -15.240 4.123 -10.800 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -16.602 5.216 -10.955 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -15.345 4.833 -8.570 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -17.059 5.190 -8.655 1.00 0.00 H new ATOM 1005 N LYS A 68 -14.683 1.555 -9.828 1.00 0.00 N ATOM 1006 CA LYS A 68 -13.581 0.634 -10.081 1.00 0.00 C ATOM 1007 C LYS A 68 -12.735 0.440 -8.827 1.00 0.00 C ATOM 1008 O LYS A 68 -12.726 1.273 -7.921 1.00 0.00 O ATOM 1009 CB LYS A 68 -12.707 1.154 -11.224 1.00 0.00 C ATOM 1010 CG LYS A 68 -12.455 2.651 -11.165 1.00 0.00 C ATOM 1011 CD LYS A 68 -11.215 3.039 -11.953 1.00 0.00 C ATOM 1012 CE LYS A 68 -11.264 4.497 -12.385 1.00 0.00 C ATOM 1013 NZ LYS A 68 -12.279 4.726 -13.450 1.00 0.00 N ATOM 0 H LYS A 68 -14.394 2.514 -9.637 1.00 0.00 H new ATOM 0 HA LYS A 68 -14.004 -0.330 -10.365 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -11.750 0.632 -11.205 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -13.184 0.911 -12.174 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -13.320 3.182 -11.561 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -12.339 2.961 -10.126 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -10.327 2.868 -11.344 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -11.126 2.401 -12.832 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -11.494 5.124 -11.523 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -10.282 4.802 -12.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -12.073 5.621 -13.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -12.248 3.943 -14.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -13.226 4.775 -13.022 1.00 0.00 H new ATOM 1027 N PRO A 69 -12.005 -0.684 -8.773 1.00 0.00 N ATOM 1028 CA PRO A 69 -11.140 -1.011 -7.635 1.00 0.00 C ATOM 1029 C PRO A 69 -9.921 -0.099 -7.552 1.00 0.00 C ATOM 1030 O PRO A 69 -9.111 -0.042 -8.478 1.00 0.00 O ATOM 1031 CB PRO A 69 -10.711 -2.453 -7.920 1.00 0.00 C ATOM 1032 CG PRO A 69 -10.817 -2.595 -9.399 1.00 0.00 C ATOM 1033 CD PRO A 69 -11.967 -1.721 -9.817 1.00 0.00 C ATOM 0 HA PRO A 69 -11.654 -0.884 -6.682 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -9.693 -2.638 -7.577 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -11.356 -3.167 -7.407 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -9.893 -2.285 -9.888 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -10.994 -3.633 -9.680 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -11.806 -1.290 -10.805 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -12.901 -2.281 -9.862 1.00 0.00 H new ATOM 1041 N VAL A 70 -9.796 0.614 -6.437 1.00 0.00 N ATOM 1042 CA VAL A 70 -8.674 1.523 -6.233 1.00 0.00 C ATOM 1043 C VAL A 70 -7.589 0.874 -5.381 1.00 0.00 C ATOM 1044 O VAL A 70 -7.706 -0.287 -4.988 1.00 0.00 O ATOM 1045 CB VAL A 70 -9.128 2.831 -5.558 1.00 0.00 C ATOM 1046 CG1 VAL A 70 -9.976 3.658 -6.512 1.00 0.00 C ATOM 1047 CG2 VAL A 70 -9.890 2.532 -4.276 1.00 0.00 C ATOM 0 H VAL A 70 -10.458 0.580 -5.661 1.00 0.00 H new ATOM 0 HA VAL A 70 -8.269 1.753 -7.218 1.00 0.00 H new ATOM 0 HB VAL A 70 -8.243 3.413 -5.300 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -10.287 4.578 -6.018 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -9.392 3.903 -7.399 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -10.857 3.087 -6.804 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -10.203 3.467 -3.812 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -10.769 1.930 -4.507 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -9.245 1.984 -3.589 1.00 0.00 H new ATOM 1057 N ARG A 71 -6.534 1.631 -5.099 1.00 0.00 N ATOM 1058 CA ARG A 71 -5.427 1.130 -4.293 1.00 0.00 C ATOM 1059 C ARG A 71 -5.718 1.298 -2.805 1.00 0.00 C ATOM 1060 O ARG A 71 -5.922 2.412 -2.323 1.00 0.00 O ATOM 1061 CB ARG A 71 -4.133 1.859 -4.657 1.00 0.00 C ATOM 1062 CG ARG A 71 -2.875 1.083 -4.301 1.00 0.00 C ATOM 1063 CD ARG A 71 -1.623 1.803 -4.775 1.00 0.00 C ATOM 1064 NE ARG A 71 -0.736 0.920 -5.528 1.00 0.00 N ATOM 1065 CZ ARG A 71 -0.935 0.587 -6.799 1.00 0.00 C ATOM 1066 NH1 ARG A 71 -1.984 1.063 -7.455 1.00 0.00 N ATOM 1067 NH2 ARG A 71 -0.083 -0.222 -7.415 1.00 0.00 N ATOM 0 H ARG A 71 -6.422 2.594 -5.417 1.00 0.00 H new ATOM 0 HA ARG A 71 -5.308 0.067 -4.504 1.00 0.00 H new ATOM 0 HB2 ARG A 71 -4.131 2.066 -5.727 1.00 0.00 H new ATOM 0 HB3 ARG A 71 -4.112 2.822 -4.146 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -2.827 0.941 -3.221 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -2.918 0.091 -4.752 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -1.906 2.650 -5.399 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -1.089 2.206 -3.915 1.00 0.00 H new ATOM 0 HE ARG A 71 0.081 0.538 -5.052 1.00 0.00 H new ATOM 0 HH11 ARG A 71 -2.640 1.686 -6.984 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -2.135 0.806 -8.431 1.00 0.00 H new ATOM 0 HH21 ARG A 71 0.726 -0.589 -6.913 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -0.237 -0.477 -8.391 1.00 0.00 H new ATOM 1081 N VAL A 72 -5.735 0.183 -2.081 1.00 0.00 N ATOM 1082 CA VAL A 72 -6.000 0.207 -0.647 1.00 0.00 C ATOM 1083 C VAL A 72 -4.813 -0.338 0.140 1.00 0.00 C ATOM 1084 O VAL A 72 -3.791 -0.712 -0.436 1.00 0.00 O ATOM 1085 CB VAL A 72 -7.255 -0.613 -0.295 1.00 0.00 C ATOM 1086 CG1 VAL A 72 -8.512 0.114 -0.748 1.00 0.00 C ATOM 1087 CG2 VAL A 72 -7.178 -1.999 -0.917 1.00 0.00 C ATOM 0 H VAL A 72 -5.568 -0.748 -2.464 1.00 0.00 H new ATOM 0 HA VAL A 72 -6.167 1.249 -0.373 1.00 0.00 H new ATOM 0 HB VAL A 72 -7.300 -0.728 0.788 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -9.389 -0.480 -0.491 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -8.571 1.082 -0.251 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -8.478 0.262 -1.827 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -8.073 -2.564 -0.658 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -7.108 -1.908 -2.001 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -6.298 -2.519 -0.539 1.00 0.00 H new ATOM 1097 N CYS A 73 -4.956 -0.381 1.460 1.00 0.00 N ATOM 1098 CA CYS A 73 -3.896 -0.880 2.328 1.00 0.00 C ATOM 1099 C CYS A 73 -4.154 -2.332 2.722 1.00 0.00 C ATOM 1100 O CYS A 73 -5.295 -2.794 2.716 1.00 0.00 O ATOM 1101 CB CYS A 73 -3.785 -0.012 3.583 1.00 0.00 C ATOM 1102 SG CYS A 73 -5.191 -0.178 4.729 1.00 0.00 S ATOM 0 H CYS A 73 -5.796 -0.076 1.952 1.00 0.00 H new ATOM 0 HA CYS A 73 -2.957 -0.832 1.777 1.00 0.00 H new ATOM 0 HB2 CYS A 73 -2.867 -0.271 4.111 1.00 0.00 H new ATOM 0 HB3 CYS A 73 -3.696 1.032 3.283 1.00 0.00 H new ATOM 0 HG CYS A 73 -5.667 1.000 5.005 1.00 0.00 H new ATOM 1107 N ASP A 74 -3.087 -3.045 3.064 1.00 0.00 N ATOM 1108 CA ASP A 74 -3.197 -4.443 3.462 1.00 0.00 C ATOM 1109 C ASP A 74 -4.177 -4.603 4.620 1.00 0.00 C ATOM 1110 O ASP A 74 -4.869 -5.616 4.725 1.00 0.00 O ATOM 1111 CB ASP A 74 -1.826 -4.992 3.859 1.00 0.00 C ATOM 1112 CG ASP A 74 -1.633 -6.434 3.431 1.00 0.00 C ATOM 1113 OD1 ASP A 74 -2.639 -7.091 3.092 1.00 0.00 O ATOM 1114 OD2 ASP A 74 -0.476 -6.905 3.435 1.00 0.00 O ATOM 0 H ASP A 74 -2.136 -2.678 3.074 1.00 0.00 H new ATOM 0 HA ASP A 74 -3.574 -5.009 2.610 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -1.047 -4.376 3.410 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -1.707 -4.918 4.940 1.00 0.00 H new ATOM 1119 N SER A 75 -4.231 -3.597 5.487 1.00 0.00 N ATOM 1120 CA SER A 75 -5.123 -3.628 6.640 1.00 0.00 C ATOM 1121 C SER A 75 -6.581 -3.705 6.197 1.00 0.00 C ATOM 1122 O SER A 75 -7.434 -4.227 6.916 1.00 0.00 O ATOM 1123 CB SER A 75 -4.907 -2.390 7.511 1.00 0.00 C ATOM 1124 OG SER A 75 -4.404 -2.745 8.788 1.00 0.00 O ATOM 0 H SER A 75 -3.667 -2.750 5.413 1.00 0.00 H new ATOM 0 HA SER A 75 -4.892 -4.519 7.224 1.00 0.00 H new ATOM 0 HB2 SER A 75 -4.210 -1.712 7.018 1.00 0.00 H new ATOM 0 HB3 SER A 75 -5.849 -1.853 7.624 1.00 0.00 H new ATOM 0 HG SER A 75 -4.273 -1.935 9.325 1.00 0.00 H new ATOM 1130 N CYS A 76 -6.860 -3.182 5.008 1.00 0.00 N ATOM 1131 CA CYS A 76 -8.214 -3.189 4.467 1.00 0.00 C ATOM 1132 C CYS A 76 -8.426 -4.390 3.549 1.00 0.00 C ATOM 1133 O CYS A 76 -9.434 -5.090 3.649 1.00 0.00 O ATOM 1134 CB CYS A 76 -8.486 -1.893 3.701 1.00 0.00 C ATOM 1135 SG CYS A 76 -8.829 -0.457 4.768 1.00 0.00 S ATOM 0 H CYS A 76 -6.166 -2.748 4.400 1.00 0.00 H new ATOM 0 HA CYS A 76 -8.912 -3.263 5.301 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -7.625 -1.667 3.072 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -9.335 -2.048 3.035 1.00 0.00 H new ATOM 0 HG CYS A 76 -7.709 0.109 5.108 1.00 0.00 H new ATOM 1140 N HIS A 77 -7.469 -4.621 2.656 1.00 0.00 N ATOM 1141 CA HIS A 77 -7.551 -5.738 1.721 1.00 0.00 C ATOM 1142 C HIS A 77 -7.726 -7.058 2.465 1.00 0.00 C ATOM 1143 O HIS A 77 -8.552 -7.890 2.089 1.00 0.00 O ATOM 1144 CB HIS A 77 -6.296 -5.793 0.849 1.00 0.00 C ATOM 1145 CG HIS A 77 -6.463 -6.618 -0.389 1.00 0.00 C ATOM 1146 ND1 HIS A 77 -7.105 -6.352 -1.551 1.00 0.00 N flip ATOM 1147 CD2 HIS A 77 -5.934 -7.885 -0.527 1.00 0.00 C flip ATOM 1148 CE1 HIS A 77 -6.954 -7.451 -2.361 1.00 0.00 C flip ATOM 1149 NE2 HIS A 77 -6.243 -8.361 -1.719 1.00 0.00 N flip ATOM 0 H HIS A 77 -6.629 -4.051 2.560 1.00 0.00 H new ATOM 0 HA HIS A 77 -8.421 -5.583 1.083 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -6.016 -4.779 0.565 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -5.472 -6.198 1.437 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -5.357 -8.406 0.223 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -7.352 -7.554 -3.360 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -5.978 -9.276 -2.083 1.00 0.00 H new ATOM 1157 N THR A 78 -6.944 -7.244 3.523 1.00 0.00 N ATOM 1158 CA THR A 78 -7.011 -8.463 4.319 1.00 0.00 C ATOM 1159 C THR A 78 -8.259 -8.481 5.193 1.00 0.00 C ATOM 1160 O THR A 78 -8.858 -9.534 5.418 1.00 0.00 O ATOM 1161 CB THR A 78 -5.768 -8.619 5.215 1.00 0.00 C ATOM 1162 OG1 THR A 78 -4.585 -8.658 4.409 1.00 0.00 O ATOM 1163 CG2 THR A 78 -5.859 -9.886 6.052 1.00 0.00 C ATOM 0 H THR A 78 -6.256 -6.565 3.849 1.00 0.00 H new ATOM 0 HA THR A 78 -7.050 -9.296 3.617 1.00 0.00 H new ATOM 0 HB THR A 78 -5.722 -7.762 5.887 1.00 0.00 H new ATOM 0 HG1 THR A 78 -4.296 -7.743 4.208 1.00 0.00 H new ATOM 0 HG21 THR A 78 -4.970 -9.974 6.676 1.00 0.00 H new ATOM 0 HG22 THR A 78 -6.745 -9.840 6.686 1.00 0.00 H new ATOM 0 HG23 THR A 78 -5.928 -10.752 5.394 1.00 0.00 H new ATOM 1171 N LEU A 79 -8.648 -7.310 5.685 1.00 0.00 N ATOM 1172 CA LEU A 79 -9.827 -7.190 6.536 1.00 0.00 C ATOM 1173 C LEU A 79 -11.095 -7.526 5.758 1.00 0.00 C ATOM 1174 O LEU A 79 -11.825 -8.453 6.111 1.00 0.00 O ATOM 1175 CB LEU A 79 -9.925 -5.775 7.109 1.00 0.00 C ATOM 1176 CG LEU A 79 -11.200 -5.454 7.890 1.00 0.00 C ATOM 1177 CD1 LEU A 79 -11.285 -6.307 9.146 1.00 0.00 C ATOM 1178 CD2 LEU A 79 -11.252 -3.975 8.242 1.00 0.00 C ATOM 0 H LEU A 79 -8.164 -6.430 5.509 1.00 0.00 H new ATOM 0 HA LEU A 79 -9.727 -7.901 7.357 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -9.070 -5.610 7.765 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -9.838 -5.065 6.287 1.00 0.00 H new ATOM 0 HG LEU A 79 -12.058 -5.686 7.259 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -12.199 -6.065 9.689 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -11.296 -7.361 8.870 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -10.422 -6.107 9.781 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -12.166 -3.765 8.797 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -10.388 -3.716 8.854 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -11.239 -3.383 7.327 1.00 0.00 H new ATOM 1190 N LEU A 80 -11.351 -6.767 4.698 1.00 0.00 N ATOM 1191 CA LEU A 80 -12.531 -6.985 3.869 1.00 0.00 C ATOM 1192 C LEU A 80 -12.614 -8.438 3.411 1.00 0.00 C ATOM 1193 O LEU A 80 -13.652 -9.086 3.551 1.00 0.00 O ATOM 1194 CB LEU A 80 -12.503 -6.056 2.653 1.00 0.00 C ATOM 1195 CG LEU A 80 -12.694 -4.567 2.942 1.00 0.00 C ATOM 1196 CD1 LEU A 80 -11.833 -3.728 2.010 1.00 0.00 C ATOM 1197 CD2 LEU A 80 -14.159 -4.181 2.809 1.00 0.00 C ATOM 0 H LEU A 80 -10.758 -5.996 4.393 1.00 0.00 H new ATOM 0 HA LEU A 80 -13.413 -6.762 4.469 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -11.549 -6.187 2.143 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -13.282 -6.374 1.960 1.00 0.00 H new ATOM 0 HG LEU A 80 -12.380 -4.373 3.967 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -11.982 -2.671 2.230 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -10.784 -3.984 2.155 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -12.116 -3.927 0.976 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -14.276 -3.118 3.018 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -14.500 -4.391 1.795 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -14.753 -4.758 3.518 1.00 0.00 H new ATOM 1209 N LEU A 81 -11.514 -8.944 2.865 1.00 0.00 N ATOM 1210 CA LEU A 81 -11.461 -10.322 2.389 1.00 0.00 C ATOM 1211 C LEU A 81 -11.758 -11.301 3.520 1.00 0.00 C ATOM 1212 O LEU A 81 -12.262 -12.399 3.286 1.00 0.00 O ATOM 1213 CB LEU A 81 -10.087 -10.622 1.786 1.00 0.00 C ATOM 1214 CG LEU A 81 -9.874 -10.167 0.342 1.00 0.00 C ATOM 1215 CD1 LEU A 81 -8.393 -9.963 0.060 1.00 0.00 C ATOM 1216 CD2 LEU A 81 -10.470 -11.175 -0.628 1.00 0.00 C ATOM 0 H LEU A 81 -10.647 -8.421 2.741 1.00 0.00 H new ATOM 0 HA LEU A 81 -12.223 -10.444 1.619 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -9.328 -10.151 2.410 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -9.918 -11.698 1.836 1.00 0.00 H new ATOM 0 HG LEU A 81 -10.384 -9.214 0.202 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -8.260 -9.639 -0.972 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -7.996 -9.203 0.733 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -7.860 -10.901 0.217 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -10.309 -10.835 -1.651 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -9.989 -12.143 -0.488 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -11.540 -11.271 -0.442 1.00 0.00 H new ATOM 1228 N GLN A 82 -11.443 -10.894 4.745 1.00 0.00 N ATOM 1229 CA GLN A 82 -11.677 -11.736 5.913 1.00 0.00 C ATOM 1230 C GLN A 82 -12.814 -11.181 6.765 1.00 0.00 C ATOM 1231 O GLN A 82 -12.799 -11.298 7.990 1.00 0.00 O ATOM 1232 CB GLN A 82 -10.403 -11.847 6.752 1.00 0.00 C ATOM 1233 CG GLN A 82 -9.230 -12.454 5.999 1.00 0.00 C ATOM 1234 CD GLN A 82 -8.898 -13.857 6.469 1.00 0.00 C ATOM 1235 OE1 GLN A 82 -9.088 -14.830 5.739 1.00 0.00 O ATOM 1236 NE2 GLN A 82 -8.399 -13.968 7.694 1.00 0.00 N ATOM 0 H GLN A 82 -11.025 -9.987 4.955 1.00 0.00 H new ATOM 0 HA GLN A 82 -11.960 -12.729 5.563 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -10.123 -10.855 7.105 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -10.610 -12.453 7.634 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -9.460 -12.477 4.934 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -8.355 -11.817 6.123 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -8.258 -13.134 8.265 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -8.157 -14.887 8.065 1.00 0.00 H new