USER MOD reduce.3.24.130724 H: found=0, std=0, add=446, rem=0, adj=19 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= -0.311 X(o=-0.29,f=-0.24) USER MOD Set 1.2: A 54 ASN : amide:sc= -0.0217 X(o=-0.29,f=-0.075) USER MOD Set 1.3: A 57 SER OG : rot -67:sc= 0.0445 USER MOD Set 2.1: A 45 CYS SG : rot 142:sc= 0.873 USER MOD Set 2.2: A 47 ASN : amide:sc= -0.177 K(o=1.7,f=0.35) USER MOD Set 2.3: A 48 CYS SG : rot -56:sc= 0.722 USER MOD Set 2.4: A 50 HIS : no HD1:sc= 0 X(o=1.7,f=1.7) USER MOD Set 2.5: A 73 CYS SG : rot -126:sc= 0.247 USER MOD Set 2.6: A 76 CYS SG : rot 147:sc= 0.0385 USER MOD Set 3.1: A 29 CYS SG : rot 146:sc= 0.951 USER MOD Set 3.2: A 31 GLN : amide:sc= 0.00125 X(o=4,f=4) USER MOD Set 3.3: A 32 CYS SG : rot 135:sc= 0.855 USER MOD Set 3.4: A 53 CYS SG : rot -45:sc= 1.65 USER MOD Set 3.5: A 56 CYS SG : rot 146:sc= 0.584 USER MOD Set 4.1: A 27 THR OG1 : rot 90:sc= 0.681 USER MOD Set 4.2: A 28 HIS : no HD1:sc= 0.12 K(o=0.8,f=-3.8) 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 USER MOD Single : A 42 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0548) USER MOD Single : A 44 HIS : no HD1:sc= -0.0411 X(o=-0.041,f=-0.43) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.0385 USER MOD Single : A 58 SER OG : rot -55:sc= 0.19 USER MOD Single : A 59 ASN : amide:sc= -0.525 X(o=-0.53,f=-0.53) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 77 HIS : no HD1:sc= -2.67 K(o=-2.7,f=-0.94) USER MOD Single : A 78 THR OG1 : rot 98:sc= 1.25 USER MOD Single : A 82 GLN : amide:sc= -0.0432 K(o=-0.043,f=-0.95) USER MOD ----------------------------------------------------------------- ATOM 358 N ALA A 26 2.085 12.174 10.110 1.00 0.00 N ATOM 359 CA ALA A 26 2.452 10.845 9.636 1.00 0.00 C ATOM 360 C ALA A 26 3.844 10.848 9.015 1.00 0.00 C ATOM 361 O ALA A 26 3.994 10.730 7.799 1.00 0.00 O ATOM 362 CB ALA A 26 1.425 10.342 8.631 1.00 0.00 C ATOM 0 HA ALA A 26 2.467 10.172 10.493 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.711 9.349 8.285 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.445 10.293 9.106 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.383 11.024 7.782 1.00 0.00 H new ATOM 368 N THR A 27 4.863 10.983 9.859 1.00 0.00 N ATOM 369 CA THR A 27 6.244 11.004 9.393 1.00 0.00 C ATOM 370 C THR A 27 6.702 9.613 8.969 1.00 0.00 C ATOM 371 O THR A 27 7.491 9.466 8.036 1.00 0.00 O ATOM 372 CB THR A 27 7.196 11.536 10.481 1.00 0.00 C ATOM 373 OG1 THR A 27 6.859 10.963 11.750 1.00 0.00 O ATOM 374 CG2 THR A 27 7.124 13.053 10.569 1.00 0.00 C ATOM 0 H THR A 27 4.757 11.079 10.869 1.00 0.00 H new ATOM 0 HA THR A 27 6.277 11.673 8.533 1.00 0.00 H new ATOM 0 HB THR A 27 8.213 11.251 10.213 1.00 0.00 H new ATOM 0 HG1 THR A 27 7.357 10.128 11.875 1.00 0.00 H new ATOM 0 HG21 THR A 27 7.805 13.405 11.344 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.409 13.487 9.611 1.00 0.00 H new ATOM 0 HG23 THR A 27 6.106 13.355 10.815 1.00 0.00 H new ATOM 382 N HIS A 28 6.201 8.594 9.660 1.00 0.00 N ATOM 383 CA HIS A 28 6.558 7.213 9.353 1.00 0.00 C ATOM 384 C HIS A 28 5.311 6.379 9.073 1.00 0.00 C ATOM 385 O HIS A 28 4.196 6.778 9.409 1.00 0.00 O ATOM 386 CB HIS A 28 7.347 6.599 10.510 1.00 0.00 C ATOM 387 CG HIS A 28 8.634 7.308 10.799 1.00 0.00 C ATOM 388 ND1 HIS A 28 8.693 8.613 11.239 1.00 0.00 N ATOM 389 CD2 HIS A 28 9.917 6.884 10.711 1.00 0.00 C ATOM 390 CE1 HIS A 28 9.956 8.963 11.407 1.00 0.00 C ATOM 391 NE2 HIS A 28 10.719 7.931 11.094 1.00 0.00 N ATOM 0 H HIS A 28 5.547 8.698 10.436 1.00 0.00 H new ATOM 0 HA HIS A 28 7.181 7.215 8.459 1.00 0.00 H new ATOM 0 HB2 HIS A 28 6.727 6.608 11.407 1.00 0.00 H new ATOM 0 HB3 HIS A 28 7.560 5.555 10.280 1.00 0.00 H new ATOM 0 HD2 HIS A 28 10.248 5.905 10.398 1.00 0.00 H new ATOM 0 HE1 HIS A 28 10.305 9.928 11.743 1.00 0.00 H new ATOM 0 HE2 HIS A 28 11.738 7.914 11.131 1.00 0.00 H new ATOM 399 N CYS A 29 5.508 5.219 8.455 1.00 0.00 N ATOM 400 CA CYS A 29 4.401 4.329 8.128 1.00 0.00 C ATOM 401 C CYS A 29 3.642 3.919 9.387 1.00 0.00 C ATOM 402 O CYS A 29 4.223 3.816 10.468 1.00 0.00 O ATOM 403 CB CYS A 29 4.917 3.085 7.403 1.00 0.00 C ATOM 404 SG CYS A 29 3.602 2.019 6.728 1.00 0.00 S ATOM 0 H CYS A 29 6.425 4.874 8.171 1.00 0.00 H new ATOM 0 HA CYS A 29 3.717 4.867 7.472 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.571 3.397 6.589 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.525 2.501 8.094 1.00 0.00 H new ATOM 0 HG CYS A 29 4.007 1.482 5.616 1.00 0.00 H new ATOM 409 N ARG A 30 2.342 3.687 9.239 1.00 0.00 N ATOM 410 CA ARG A 30 1.504 3.290 10.363 1.00 0.00 C ATOM 411 C ARG A 30 1.372 1.771 10.433 1.00 0.00 C ATOM 412 O ARG A 30 0.299 1.245 10.727 1.00 0.00 O ATOM 413 CB ARG A 30 0.118 3.928 10.245 1.00 0.00 C ATOM 414 CG ARG A 30 -0.443 4.417 11.570 1.00 0.00 C ATOM 415 CD ARG A 30 0.351 5.596 12.109 1.00 0.00 C ATOM 416 NE ARG A 30 1.309 5.189 13.134 1.00 0.00 N ATOM 417 CZ ARG A 30 1.974 6.046 13.901 1.00 0.00 C ATOM 418 NH1 ARG A 30 1.785 7.351 13.760 1.00 0.00 N ATOM 419 NH2 ARG A 30 2.829 5.599 14.811 1.00 0.00 N ATOM 0 H ARG A 30 1.846 3.767 8.351 1.00 0.00 H new ATOM 0 HA ARG A 30 1.980 3.639 11.279 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.172 4.767 9.551 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -0.571 3.202 9.814 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -1.485 4.708 11.440 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.427 3.604 12.296 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.881 6.081 11.289 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.334 6.334 12.526 1.00 0.00 H new ATOM 0 HE ARG A 30 1.477 4.192 13.268 1.00 0.00 H new ATOM 0 HH11 ARG A 30 1.128 7.699 13.062 1.00 0.00 H new ATOM 0 HH12 ARG A 30 2.297 8.007 14.350 1.00 0.00 H new ATOM 0 HH21 ARG A 30 2.977 4.596 14.923 1.00 0.00 H new ATOM 0 HH22 ARG A 30 3.339 6.258 15.399 1.00 0.00 H new ATOM 433 N GLN A 31 2.470 1.074 10.160 1.00 0.00 N ATOM 434 CA GLN A 31 2.476 -0.384 10.191 1.00 0.00 C ATOM 435 C GLN A 31 3.902 -0.923 10.188 1.00 0.00 C ATOM 436 O GLN A 31 4.212 -1.893 10.880 1.00 0.00 O ATOM 437 CB GLN A 31 1.704 -0.943 8.994 1.00 0.00 C ATOM 438 CG GLN A 31 1.791 -2.456 8.867 1.00 0.00 C ATOM 439 CD GLN A 31 0.527 -3.066 8.295 1.00 0.00 C ATOM 440 OE1 GLN A 31 -0.527 -3.053 8.932 1.00 0.00 O ATOM 441 NE2 GLN A 31 0.625 -3.607 7.086 1.00 0.00 N ATOM 0 H GLN A 31 3.366 1.495 9.915 1.00 0.00 H new ATOM 0 HA GLN A 31 1.988 -0.705 11.111 1.00 0.00 H new ATOM 0 HB2 GLN A 31 0.657 -0.654 9.080 1.00 0.00 H new ATOM 0 HB3 GLN A 31 2.086 -0.487 8.081 1.00 0.00 H new ATOM 0 HG2 GLN A 31 2.636 -2.715 8.229 1.00 0.00 H new ATOM 0 HG3 GLN A 31 1.987 -2.889 9.848 1.00 0.00 H new ATOM 0 HE21 GLN A 31 1.518 -3.596 6.593 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.193 -4.033 6.650 1.00 0.00 H new ATOM 450 N CYS A 32 4.768 -0.288 9.405 1.00 0.00 N ATOM 451 CA CYS A 32 6.162 -0.703 9.311 1.00 0.00 C ATOM 452 C CYS A 32 7.041 0.127 10.243 1.00 0.00 C ATOM 453 O CYS A 32 8.095 -0.328 10.687 1.00 0.00 O ATOM 454 CB CYS A 32 6.660 -0.570 7.871 1.00 0.00 C ATOM 455 SG CYS A 32 5.599 -1.392 6.639 1.00 0.00 S ATOM 0 H CYS A 32 4.528 0.517 8.826 1.00 0.00 H new ATOM 0 HA CYS A 32 6.225 -1.748 9.615 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.737 0.488 7.621 1.00 0.00 H new ATOM 0 HB3 CYS A 32 7.665 -0.987 7.805 1.00 0.00 H new ATOM 0 HG CYS A 32 5.423 -0.602 5.622 1.00 0.00 H new ATOM 460 N GLU A 33 6.599 1.346 10.534 1.00 0.00 N ATOM 461 CA GLU A 33 7.345 2.240 11.412 1.00 0.00 C ATOM 462 C GLU A 33 8.702 2.589 10.807 1.00 0.00 C ATOM 463 O GLU A 33 9.728 2.546 11.486 1.00 0.00 O ATOM 464 CB GLU A 33 7.539 1.596 12.787 1.00 0.00 C ATOM 465 CG GLU A 33 6.275 0.962 13.345 1.00 0.00 C ATOM 466 CD GLU A 33 5.203 1.985 13.667 1.00 0.00 C ATOM 467 OE1 GLU A 33 4.658 2.592 12.721 1.00 0.00 O ATOM 468 OE2 GLU A 33 4.909 2.179 14.865 1.00 0.00 O ATOM 0 H GLU A 33 5.728 1.737 10.175 1.00 0.00 H new ATOM 0 HA GLU A 33 6.770 3.159 11.526 1.00 0.00 H new ATOM 0 HB2 GLU A 33 8.316 0.835 12.716 1.00 0.00 H new ATOM 0 HB3 GLU A 33 7.896 2.352 13.486 1.00 0.00 H new ATOM 0 HG2 GLU A 33 5.883 0.245 12.623 1.00 0.00 H new ATOM 0 HG3 GLU A 33 6.521 0.403 14.248 1.00 0.00 H new ATOM 475 N LYS A 34 8.699 2.935 9.524 1.00 0.00 N ATOM 476 CA LYS A 34 9.928 3.292 8.825 1.00 0.00 C ATOM 477 C LYS A 34 9.787 4.645 8.134 1.00 0.00 C ATOM 478 O LYS A 34 8.707 5.001 7.662 1.00 0.00 O ATOM 479 CB LYS A 34 10.285 2.218 7.795 1.00 0.00 C ATOM 480 CG LYS A 34 10.696 0.894 8.416 1.00 0.00 C ATOM 481 CD LYS A 34 11.839 0.250 7.649 1.00 0.00 C ATOM 482 CE LYS A 34 11.475 -1.150 7.178 1.00 0.00 C ATOM 483 NZ LYS A 34 12.644 -1.858 6.587 1.00 0.00 N ATOM 0 H LYS A 34 7.859 2.976 8.947 1.00 0.00 H new ATOM 0 HA LYS A 34 10.728 3.360 9.562 1.00 0.00 H new ATOM 0 HB2 LYS A 34 9.428 2.053 7.142 1.00 0.00 H new ATOM 0 HB3 LYS A 34 11.098 2.584 7.168 1.00 0.00 H new ATOM 0 HG2 LYS A 34 10.996 1.054 9.452 1.00 0.00 H new ATOM 0 HG3 LYS A 34 9.841 0.218 8.433 1.00 0.00 H new ATOM 0 HD2 LYS A 34 12.096 0.869 6.789 1.00 0.00 H new ATOM 0 HD3 LYS A 34 12.724 0.203 8.284 1.00 0.00 H new ATOM 0 HE2 LYS A 34 11.088 -1.727 8.018 1.00 0.00 H new ATOM 0 HE3 LYS A 34 10.676 -1.088 6.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 12.355 -2.808 6.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 12.998 -1.321 5.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 13.397 -1.940 7.300 1.00 0.00 H new ATOM 497 N GLU A 35 10.884 5.394 8.079 1.00 0.00 N ATOM 498 CA GLU A 35 10.881 6.707 7.446 1.00 0.00 C ATOM 499 C GLU A 35 10.590 6.590 5.952 1.00 0.00 C ATOM 500 O GLU A 35 11.317 5.921 5.217 1.00 0.00 O ATOM 501 CB GLU A 35 12.225 7.405 7.661 1.00 0.00 C ATOM 502 CG GLU A 35 12.211 8.880 7.295 1.00 0.00 C ATOM 503 CD GLU A 35 13.574 9.388 6.866 1.00 0.00 C ATOM 504 OE1 GLU A 35 14.491 9.413 7.713 1.00 0.00 O ATOM 505 OE2 GLU A 35 13.722 9.760 5.683 1.00 0.00 O ATOM 0 H GLU A 35 11.786 5.114 8.465 1.00 0.00 H new ATOM 0 HA GLU A 35 10.093 7.302 7.907 1.00 0.00 H new ATOM 0 HB2 GLU A 35 12.515 7.302 8.707 1.00 0.00 H new ATOM 0 HB3 GLU A 35 12.986 6.899 7.067 1.00 0.00 H new ATOM 0 HG2 GLU A 35 11.496 9.044 6.489 1.00 0.00 H new ATOM 0 HG3 GLU A 35 11.864 9.459 8.151 1.00 0.00 H new ATOM 512 N PHE A 36 9.521 7.244 5.510 1.00 0.00 N ATOM 513 CA PHE A 36 9.132 7.213 4.105 1.00 0.00 C ATOM 514 C PHE A 36 10.289 7.650 3.211 1.00 0.00 C ATOM 515 O PHE A 36 10.891 8.701 3.427 1.00 0.00 O ATOM 516 CB PHE A 36 7.920 8.116 3.869 1.00 0.00 C ATOM 517 CG PHE A 36 6.638 7.553 4.412 1.00 0.00 C ATOM 518 CD1 PHE A 36 6.028 6.469 3.800 1.00 0.00 C ATOM 519 CD2 PHE A 36 6.042 8.107 5.533 1.00 0.00 C ATOM 520 CE1 PHE A 36 4.848 5.950 4.297 1.00 0.00 C ATOM 521 CE2 PHE A 36 4.862 7.592 6.035 1.00 0.00 C ATOM 522 CZ PHE A 36 4.265 6.511 5.417 1.00 0.00 C ATOM 0 H PHE A 36 8.908 7.802 6.105 1.00 0.00 H new ATOM 0 HA PHE A 36 8.866 6.187 3.850 1.00 0.00 H new ATOM 0 HB2 PHE A 36 8.105 9.087 4.329 1.00 0.00 H new ATOM 0 HB3 PHE A 36 7.808 8.287 2.798 1.00 0.00 H new ATOM 0 HD1 PHE A 36 6.480 6.025 2.925 1.00 0.00 H new ATOM 0 HD2 PHE A 36 6.505 8.952 6.021 1.00 0.00 H new ATOM 0 HE1 PHE A 36 4.382 5.106 3.810 1.00 0.00 H new ATOM 0 HE2 PHE A 36 4.407 8.034 6.909 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.344 6.105 5.808 1.00 0.00 H new ATOM 532 N SER A 37 10.592 6.835 2.206 1.00 0.00 N ATOM 533 CA SER A 37 11.679 7.135 1.280 1.00 0.00 C ATOM 534 C SER A 37 11.151 7.306 -0.141 1.00 0.00 C ATOM 535 O SER A 37 9.962 7.119 -0.399 1.00 0.00 O ATOM 536 CB SER A 37 12.728 6.022 1.316 1.00 0.00 C ATOM 537 OG SER A 37 13.350 5.947 2.587 1.00 0.00 O ATOM 0 H SER A 37 10.101 5.962 2.012 1.00 0.00 H new ATOM 0 HA SER A 37 12.141 8.072 1.592 1.00 0.00 H new ATOM 0 HB2 SER A 37 12.258 5.067 1.081 1.00 0.00 H new ATOM 0 HB3 SER A 37 13.481 6.203 0.549 1.00 0.00 H new ATOM 0 HG SER A 37 14.015 5.227 2.584 1.00 0.00 H new ATOM 543 N ILE A 38 12.043 7.664 -1.057 1.00 0.00 N ATOM 544 CA ILE A 38 11.668 7.860 -2.452 1.00 0.00 C ATOM 545 C ILE A 38 10.944 6.637 -3.004 1.00 0.00 C ATOM 546 O ILE A 38 9.879 6.754 -3.609 1.00 0.00 O ATOM 547 CB ILE A 38 12.899 8.154 -3.330 1.00 0.00 C ATOM 548 CG1 ILE A 38 13.677 9.348 -2.773 1.00 0.00 C ATOM 549 CG2 ILE A 38 12.474 8.415 -4.768 1.00 0.00 C ATOM 550 CD1 ILE A 38 12.855 10.614 -2.681 1.00 0.00 C ATOM 0 H ILE A 38 13.031 7.824 -0.859 1.00 0.00 H new ATOM 0 HA ILE A 38 10.998 8.719 -2.481 1.00 0.00 H new ATOM 0 HB ILE A 38 13.552 7.282 -3.318 1.00 0.00 H new ATOM 0 HG12 ILE A 38 14.053 9.096 -1.782 1.00 0.00 H new ATOM 0 HG13 ILE A 38 14.545 9.533 -3.406 1.00 0.00 H new ATOM 0 HG21 ILE A 38 13.355 8.621 -5.376 1.00 0.00 H new ATOM 0 HG22 ILE A 38 11.960 7.538 -5.160 1.00 0.00 H new ATOM 0 HG23 ILE A 38 11.803 9.273 -4.799 1.00 0.00 H new ATOM 0 HD11 ILE A 38 13.470 11.419 -2.278 1.00 0.00 H new ATOM 0 HD12 ILE A 38 12.500 10.891 -3.674 1.00 0.00 H new ATOM 0 HD13 ILE A 38 12.001 10.447 -2.025 1.00 0.00 H new ATOM 562 N SER A 39 11.530 5.463 -2.790 1.00 0.00 N ATOM 563 CA SER A 39 10.942 4.217 -3.268 1.00 0.00 C ATOM 564 C SER A 39 9.675 3.880 -2.487 1.00 0.00 C ATOM 565 O SER A 39 8.760 3.246 -3.012 1.00 0.00 O ATOM 566 CB SER A 39 11.950 3.072 -3.145 1.00 0.00 C ATOM 567 OG SER A 39 12.371 2.906 -1.803 1.00 0.00 O ATOM 0 H SER A 39 12.411 5.349 -2.289 1.00 0.00 H new ATOM 0 HA SER A 39 10.678 4.348 -4.317 1.00 0.00 H new ATOM 0 HB2 SER A 39 11.500 2.147 -3.505 1.00 0.00 H new ATOM 0 HB3 SER A 39 12.814 3.274 -3.778 1.00 0.00 H new ATOM 0 HG SER A 39 13.013 2.168 -1.751 1.00 0.00 H new ATOM 573 N ARG A 40 9.631 4.308 -1.230 1.00 0.00 N ATOM 574 CA ARG A 40 8.478 4.051 -0.376 1.00 0.00 C ATOM 575 C ARG A 40 7.739 5.347 -0.055 1.00 0.00 C ATOM 576 O ARG A 40 7.936 5.939 1.006 1.00 0.00 O ATOM 577 CB ARG A 40 8.919 3.369 0.921 1.00 0.00 C ATOM 578 CG ARG A 40 8.765 1.857 0.896 1.00 0.00 C ATOM 579 CD ARG A 40 9.948 1.188 0.214 1.00 0.00 C ATOM 580 NE ARG A 40 10.937 0.710 1.176 1.00 0.00 N ATOM 581 CZ ARG A 40 12.008 0.001 0.839 1.00 0.00 C ATOM 582 NH1 ARG A 40 12.228 -0.311 -0.431 1.00 0.00 N ATOM 583 NH2 ARG A 40 12.863 -0.397 1.772 1.00 0.00 N ATOM 0 H ARG A 40 10.380 4.834 -0.780 1.00 0.00 H new ATOM 0 HA ARG A 40 7.799 3.389 -0.914 1.00 0.00 H new ATOM 0 HB2 ARG A 40 9.963 3.616 1.115 1.00 0.00 H new ATOM 0 HB3 ARG A 40 8.336 3.772 1.750 1.00 0.00 H new ATOM 0 HG2 ARG A 40 8.672 1.483 1.915 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.845 1.592 0.374 1.00 0.00 H new ATOM 0 HD2 ARG A 40 9.594 0.351 -0.387 1.00 0.00 H new ATOM 0 HD3 ARG A 40 10.419 1.894 -0.469 1.00 0.00 H new ATOM 0 HE ARG A 40 10.797 0.933 2.161 1.00 0.00 H new ATOM 0 HH11 ARG A 40 11.574 -0.006 -1.152 1.00 0.00 H new ATOM 0 HH12 ARG A 40 13.051 -0.856 -0.687 1.00 0.00 H new ATOM 0 HH21 ARG A 40 12.698 -0.158 2.750 1.00 0.00 H new ATOM 0 HH22 ARG A 40 13.685 -0.942 1.511 1.00 0.00 H new ATOM 597 N ARG A 41 6.889 5.782 -0.979 1.00 0.00 N ATOM 598 CA ARG A 41 6.122 7.009 -0.796 1.00 0.00 C ATOM 599 C ARG A 41 4.873 6.749 0.040 1.00 0.00 C ATOM 600 O ARG A 41 4.573 5.607 0.390 1.00 0.00 O ATOM 601 CB ARG A 41 5.729 7.597 -2.152 1.00 0.00 C ATOM 602 CG ARG A 41 6.915 8.060 -2.982 1.00 0.00 C ATOM 603 CD ARG A 41 6.574 9.296 -3.800 1.00 0.00 C ATOM 604 NE ARG A 41 7.770 9.978 -4.287 1.00 0.00 N ATOM 605 CZ ARG A 41 8.502 10.799 -3.543 1.00 0.00 C ATOM 606 NH1 ARG A 41 8.161 11.040 -2.284 1.00 0.00 N ATOM 607 NH2 ARG A 41 9.577 11.382 -4.057 1.00 0.00 N ATOM 0 H ARG A 41 6.714 5.303 -1.862 1.00 0.00 H new ATOM 0 HA ARG A 41 6.750 7.725 -0.266 1.00 0.00 H new ATOM 0 HB2 ARG A 41 5.172 6.848 -2.715 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.057 8.440 -1.992 1.00 0.00 H new ATOM 0 HG2 ARG A 41 7.757 8.278 -2.325 1.00 0.00 H new ATOM 0 HG3 ARG A 41 7.230 7.257 -3.648 1.00 0.00 H new ATOM 0 HD2 ARG A 41 5.950 9.009 -4.647 1.00 0.00 H new ATOM 0 HD3 ARG A 41 5.988 9.984 -3.190 1.00 0.00 H new ATOM 0 HE ARG A 41 8.059 9.815 -5.252 1.00 0.00 H new ATOM 0 HH11 ARG A 41 7.335 10.594 -1.885 1.00 0.00 H new ATOM 0 HH12 ARG A 41 8.725 11.671 -1.715 1.00 0.00 H new ATOM 0 HH21 ARG A 41 9.842 11.200 -5.025 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.138 12.012 -3.484 1.00 0.00 H new ATOM 621 N LYS A 42 4.146 7.815 0.356 1.00 0.00 N ATOM 622 CA LYS A 42 2.928 7.704 1.150 1.00 0.00 C ATOM 623 C LYS A 42 1.724 7.411 0.261 1.00 0.00 C ATOM 624 O LYS A 42 1.591 7.973 -0.826 1.00 0.00 O ATOM 625 CB LYS A 42 2.690 8.993 1.940 1.00 0.00 C ATOM 626 CG LYS A 42 3.769 9.284 2.969 1.00 0.00 C ATOM 627 CD LYS A 42 3.229 10.107 4.126 1.00 0.00 C ATOM 628 CE LYS A 42 3.641 11.566 4.014 1.00 0.00 C ATOM 629 NZ LYS A 42 3.183 12.175 2.735 1.00 0.00 N ATOM 0 H LYS A 42 4.379 8.767 0.074 1.00 0.00 H new ATOM 0 HA LYS A 42 3.053 6.876 1.847 1.00 0.00 H new ATOM 0 HB2 LYS A 42 2.628 9.830 1.244 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.726 8.927 2.445 1.00 0.00 H new ATOM 0 HG2 LYS A 42 4.175 8.346 3.347 1.00 0.00 H new ATOM 0 HG3 LYS A 42 4.591 9.819 2.494 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.142 10.036 4.148 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.594 9.696 5.067 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.226 12.126 4.852 1.00 0.00 H new ATOM 0 HE3 LYS A 42 4.726 11.643 4.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.347 13.202 2.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 3.714 11.759 1.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 2.168 11.990 2.606 1.00 0.00 H new ATOM 643 N HIS A 43 0.849 6.528 0.730 1.00 0.00 N ATOM 644 CA HIS A 43 -0.346 6.161 -0.022 1.00 0.00 C ATOM 645 C HIS A 43 -1.598 6.317 0.837 1.00 0.00 C ATOM 646 O HIS A 43 -1.742 5.658 1.867 1.00 0.00 O ATOM 647 CB HIS A 43 -0.235 4.722 -0.527 1.00 0.00 C ATOM 648 CG HIS A 43 0.841 4.528 -1.551 1.00 0.00 C ATOM 649 ND1 HIS A 43 0.628 4.682 -2.904 1.00 0.00 N ATOM 650 CD2 HIS A 43 2.144 4.191 -1.412 1.00 0.00 C ATOM 651 CE1 HIS A 43 1.754 4.448 -3.554 1.00 0.00 C ATOM 652 NE2 HIS A 43 2.690 4.148 -2.671 1.00 0.00 N ATOM 0 H HIS A 43 0.945 6.053 1.628 1.00 0.00 H new ATOM 0 HA HIS A 43 -0.428 6.832 -0.877 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -0.043 4.062 0.319 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -1.191 4.421 -0.955 1.00 0.00 H new ATOM 0 HD2 HIS A 43 2.659 3.993 -0.484 1.00 0.00 H new ATOM 0 HE1 HIS A 43 1.887 4.494 -4.625 1.00 0.00 H new ATOM 0 HE2 HIS A 43 3.660 3.921 -2.889 1.00 0.00 H new ATOM 660 N HIS A 44 -2.500 7.192 0.405 1.00 0.00 N ATOM 661 CA HIS A 44 -3.740 7.434 1.135 1.00 0.00 C ATOM 662 C HIS A 44 -4.803 6.407 0.755 1.00 0.00 C ATOM 663 O HIS A 44 -5.107 6.219 -0.423 1.00 0.00 O ATOM 664 CB HIS A 44 -4.255 8.846 0.853 1.00 0.00 C ATOM 665 CG HIS A 44 -3.242 9.917 1.119 1.00 0.00 C ATOM 666 ND1 HIS A 44 -2.220 10.219 0.245 1.00 0.00 N ATOM 667 CD2 HIS A 44 -3.100 10.760 2.168 1.00 0.00 C ATOM 668 CE1 HIS A 44 -1.491 11.201 0.746 1.00 0.00 C ATOM 669 NE2 HIS A 44 -2.004 11.547 1.912 1.00 0.00 N ATOM 0 H HIS A 44 -2.396 7.745 -0.446 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.531 7.338 2.200 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -4.572 8.907 -0.188 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -5.137 9.031 1.466 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -3.731 10.805 3.043 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -0.623 11.645 0.281 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -1.645 12.280 2.524 1.00 0.00 H new ATOM 677 N CYS A 45 -5.364 5.744 1.761 1.00 0.00 N ATOM 678 CA CYS A 45 -6.391 4.735 1.534 1.00 0.00 C ATOM 679 C CYS A 45 -7.710 5.385 1.126 1.00 0.00 C ATOM 680 O CYS A 45 -8.065 6.457 1.617 1.00 0.00 O ATOM 681 CB CYS A 45 -6.595 3.891 2.794 1.00 0.00 C ATOM 682 SG CYS A 45 -7.488 2.330 2.507 1.00 0.00 S ATOM 0 H CYS A 45 -5.124 5.888 2.742 1.00 0.00 H new ATOM 0 HA CYS A 45 -6.057 4.089 0.722 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -5.621 3.665 3.229 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -7.143 4.481 3.529 1.00 0.00 H new ATOM 0 HG CYS A 45 -6.970 1.392 3.243 1.00 0.00 H new ATOM 687 N ARG A 46 -8.433 4.729 0.224 1.00 0.00 N ATOM 688 CA ARG A 46 -9.712 5.242 -0.252 1.00 0.00 C ATOM 689 C ARG A 46 -10.872 4.565 0.471 1.00 0.00 C ATOM 690 O ARG A 46 -12.007 4.583 -0.003 1.00 0.00 O ATOM 691 CB ARG A 46 -9.842 5.028 -1.761 1.00 0.00 C ATOM 692 CG ARG A 46 -9.083 6.052 -2.589 1.00 0.00 C ATOM 693 CD ARG A 46 -7.720 5.527 -3.012 1.00 0.00 C ATOM 694 NE ARG A 46 -7.087 6.388 -4.008 1.00 0.00 N ATOM 695 CZ ARG A 46 -6.583 7.585 -3.731 1.00 0.00 C ATOM 696 NH1 ARG A 46 -6.637 8.060 -2.494 1.00 0.00 N ATOM 697 NH2 ARG A 46 -6.022 8.309 -4.691 1.00 0.00 N ATOM 0 H ARG A 46 -8.154 3.840 -0.192 1.00 0.00 H new ATOM 0 HA ARG A 46 -9.748 6.310 -0.040 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -9.480 4.031 -2.011 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -10.897 5.062 -2.035 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -9.665 6.310 -3.474 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -8.958 6.968 -2.011 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.074 5.449 -2.137 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.829 4.522 -3.419 1.00 0.00 H new ATOM 0 HE ARG A 46 -7.029 6.051 -4.969 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -7.066 7.506 -1.753 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -6.249 8.980 -2.283 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -5.977 7.946 -5.643 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -5.635 9.228 -4.477 1.00 0.00 H new ATOM 711 N ASN A 47 -10.578 3.967 1.621 1.00 0.00 N ATOM 712 CA ASN A 47 -11.597 3.282 2.409 1.00 0.00 C ATOM 713 C ASN A 47 -11.568 3.750 3.860 1.00 0.00 C ATOM 714 O ASN A 47 -12.473 4.449 4.317 1.00 0.00 O ATOM 715 CB ASN A 47 -11.387 1.768 2.345 1.00 0.00 C ATOM 716 CG ASN A 47 -12.476 1.003 3.072 1.00 0.00 C ATOM 717 OD1 ASN A 47 -13.510 1.565 3.433 1.00 0.00 O ATOM 718 ND2 ASN A 47 -12.248 -0.287 3.290 1.00 0.00 N ATOM 0 H ASN A 47 -9.643 3.943 2.028 1.00 0.00 H new ATOM 0 HA ASN A 47 -12.572 3.525 1.987 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -11.358 1.451 1.302 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -10.419 1.519 2.780 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -12.945 -0.853 3.774 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -11.376 -0.712 2.973 1.00 0.00 H new ATOM 725 N CYS A 48 -10.522 3.361 4.581 1.00 0.00 N ATOM 726 CA CYS A 48 -10.373 3.740 5.981 1.00 0.00 C ATOM 727 C CYS A 48 -9.820 5.157 6.105 1.00 0.00 C ATOM 728 O CYS A 48 -10.077 5.851 7.088 1.00 0.00 O ATOM 729 CB CYS A 48 -9.451 2.756 6.703 1.00 0.00 C ATOM 730 SG CYS A 48 -7.721 2.805 6.134 1.00 0.00 S ATOM 0 H CYS A 48 -9.764 2.783 4.218 1.00 0.00 H new ATOM 0 HA CYS A 48 -11.359 3.711 6.446 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -9.477 2.968 7.772 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -9.838 1.746 6.568 1.00 0.00 H new ATOM 0 HG CYS A 48 -7.679 2.589 4.853 1.00 0.00 H new ATOM 735 N GLY A 49 -9.059 5.580 5.100 1.00 0.00 N ATOM 736 CA GLY A 49 -8.482 6.911 5.115 1.00 0.00 C ATOM 737 C GLY A 49 -7.328 7.031 6.091 1.00 0.00 C ATOM 738 O GLY A 49 -7.424 7.740 7.093 1.00 0.00 O ATOM 0 H GLY A 49 -8.832 5.024 4.276 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -8.135 7.165 4.113 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -9.253 7.635 5.378 1.00 0.00 H new ATOM 742 N HIS A 50 -6.234 6.336 5.799 1.00 0.00 N ATOM 743 CA HIS A 50 -5.056 6.367 6.659 1.00 0.00 C ATOM 744 C HIS A 50 -3.784 6.531 5.832 1.00 0.00 C ATOM 745 O HIS A 50 -3.836 6.613 4.605 1.00 0.00 O ATOM 746 CB HIS A 50 -4.974 5.089 7.494 1.00 0.00 C ATOM 747 CG HIS A 50 -5.736 5.164 8.781 1.00 0.00 C ATOM 748 ND1 HIS A 50 -5.126 5.291 10.011 1.00 0.00 N ATOM 749 CD2 HIS A 50 -7.068 5.133 9.024 1.00 0.00 C ATOM 750 CE1 HIS A 50 -6.049 5.331 10.955 1.00 0.00 C ATOM 751 NE2 HIS A 50 -7.235 5.238 10.383 1.00 0.00 N ATOM 0 H HIS A 50 -6.138 5.744 4.974 1.00 0.00 H new ATOM 0 HA HIS A 50 -5.147 7.223 7.327 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -5.354 4.255 6.904 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -3.928 4.874 7.713 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -7.852 5.043 8.287 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -5.865 5.424 12.015 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -8.130 5.243 10.871 1.00 0.00 H new ATOM 759 N ILE A 51 -2.644 6.580 6.513 1.00 0.00 N ATOM 760 CA ILE A 51 -1.359 6.734 5.842 1.00 0.00 C ATOM 761 C ILE A 51 -0.545 5.447 5.911 1.00 0.00 C ATOM 762 O ILE A 51 -0.318 4.900 6.991 1.00 0.00 O ATOM 763 CB ILE A 51 -0.537 7.882 6.456 1.00 0.00 C ATOM 764 CG1 ILE A 51 -1.316 9.197 6.374 1.00 0.00 C ATOM 765 CG2 ILE A 51 0.804 8.010 5.749 1.00 0.00 C ATOM 766 CD1 ILE A 51 -1.635 9.623 4.958 1.00 0.00 C ATOM 0 H ILE A 51 -2.584 6.515 7.529 1.00 0.00 H new ATOM 0 HA ILE A 51 -1.574 6.969 4.800 1.00 0.00 H new ATOM 0 HB ILE A 51 -0.352 7.656 7.506 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -2.247 9.094 6.932 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -0.738 9.983 6.860 1.00 0.00 H new ATOM 0 HG21 ILE A 51 1.374 8.826 6.194 1.00 0.00 H new ATOM 0 HG22 ILE A 51 1.361 7.079 5.854 1.00 0.00 H new ATOM 0 HG23 ILE A 51 0.640 8.217 4.692 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -2.188 10.562 4.976 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -0.708 9.758 4.401 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -2.240 8.856 4.475 1.00 0.00 H new ATOM 778 N PHE A 52 -0.105 4.968 4.752 1.00 0.00 N ATOM 779 CA PHE A 52 0.686 3.745 4.681 1.00 0.00 C ATOM 780 C PHE A 52 1.756 3.851 3.599 1.00 0.00 C ATOM 781 O PHE A 52 1.794 4.821 2.840 1.00 0.00 O ATOM 782 CB PHE A 52 -0.219 2.542 4.402 1.00 0.00 C ATOM 783 CG PHE A 52 -1.119 2.190 5.552 1.00 0.00 C ATOM 784 CD1 PHE A 52 -0.601 1.630 6.708 1.00 0.00 C ATOM 785 CD2 PHE A 52 -2.483 2.420 5.476 1.00 0.00 C ATOM 786 CE1 PHE A 52 -1.427 1.304 7.767 1.00 0.00 C ATOM 787 CE2 PHE A 52 -3.315 2.097 6.532 1.00 0.00 C ATOM 788 CZ PHE A 52 -2.786 1.539 7.680 1.00 0.00 C ATOM 0 H PHE A 52 -0.283 5.408 3.849 1.00 0.00 H new ATOM 0 HA PHE A 52 1.179 3.605 5.643 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -0.830 2.753 3.524 1.00 0.00 H new ATOM 0 HB3 PHE A 52 0.401 1.679 4.159 1.00 0.00 H new ATOM 0 HD1 PHE A 52 0.461 1.446 6.783 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.901 2.857 4.581 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -1.011 0.866 8.662 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -4.377 2.281 6.460 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.433 1.287 8.507 1.00 0.00 H new ATOM 798 N CYS A 53 2.626 2.848 3.534 1.00 0.00 N ATOM 799 CA CYS A 53 3.698 2.828 2.547 1.00 0.00 C ATOM 800 C CYS A 53 3.321 1.957 1.352 1.00 0.00 C ATOM 801 O CYS A 53 2.317 1.247 1.381 1.00 0.00 O ATOM 802 CB CYS A 53 4.992 2.313 3.180 1.00 0.00 C ATOM 803 SG CYS A 53 4.931 0.562 3.677 1.00 0.00 S ATOM 0 H CYS A 53 2.609 2.038 4.154 1.00 0.00 H new ATOM 0 HA CYS A 53 3.854 3.848 2.196 1.00 0.00 H new ATOM 0 HB2 CYS A 53 5.810 2.450 2.473 1.00 0.00 H new ATOM 0 HB3 CYS A 53 5.222 2.920 4.055 1.00 0.00 H new ATOM 0 HG CYS A 53 3.814 0.326 4.299 1.00 0.00 H new ATOM 808 N ASN A 54 4.135 2.017 0.303 1.00 0.00 N ATOM 809 CA ASN A 54 3.887 1.234 -0.902 1.00 0.00 C ATOM 810 C ASN A 54 3.736 -0.247 -0.567 1.00 0.00 C ATOM 811 O ASN A 54 2.768 -0.891 -0.972 1.00 0.00 O ATOM 812 CB ASN A 54 5.027 1.427 -1.905 1.00 0.00 C ATOM 813 CG ASN A 54 4.652 0.972 -3.302 1.00 0.00 C ATOM 814 OD1 ASN A 54 4.214 1.771 -4.130 1.00 0.00 O ATOM 815 ND2 ASN A 54 4.822 -0.318 -3.569 1.00 0.00 N ATOM 0 H ASN A 54 4.971 2.599 0.263 1.00 0.00 H new ATOM 0 HA ASN A 54 2.956 1.585 -1.348 1.00 0.00 H new ATOM 0 HB2 ASN A 54 5.309 2.480 -1.932 1.00 0.00 H new ATOM 0 HB3 ASN A 54 5.902 0.871 -1.568 1.00 0.00 H new ATOM 0 HD21 ASN A 54 4.586 -0.683 -4.492 1.00 0.00 H new ATOM 0 HD22 ASN A 54 5.188 -0.943 -2.851 1.00 0.00 H new ATOM 822 N THR A 55 4.700 -0.782 0.176 1.00 0.00 N ATOM 823 CA THR A 55 4.675 -2.186 0.566 1.00 0.00 C ATOM 824 C THR A 55 3.392 -2.526 1.315 1.00 0.00 C ATOM 825 O THR A 55 2.954 -3.677 1.328 1.00 0.00 O ATOM 826 CB THR A 55 5.883 -2.545 1.451 1.00 0.00 C ATOM 827 OG1 THR A 55 7.016 -1.753 1.077 1.00 0.00 O ATOM 828 CG2 THR A 55 6.227 -4.022 1.324 1.00 0.00 C ATOM 0 H THR A 55 5.508 -0.263 0.520 1.00 0.00 H new ATOM 0 HA THR A 55 4.721 -2.770 -0.353 1.00 0.00 H new ATOM 0 HB THR A 55 5.620 -2.337 2.488 1.00 0.00 H new ATOM 0 HG1 THR A 55 7.780 -1.986 1.645 1.00 0.00 H new ATOM 0 HG21 THR A 55 7.083 -4.252 1.958 1.00 0.00 H new ATOM 0 HG22 THR A 55 5.373 -4.623 1.636 1.00 0.00 H new ATOM 0 HG23 THR A 55 6.472 -4.251 0.287 1.00 0.00 H new ATOM 836 N CYS A 56 2.792 -1.518 1.939 1.00 0.00 N ATOM 837 CA CYS A 56 1.558 -1.709 2.691 1.00 0.00 C ATOM 838 C CYS A 56 0.341 -1.606 1.776 1.00 0.00 C ATOM 839 O CYS A 56 -0.619 -2.363 1.915 1.00 0.00 O ATOM 840 CB CYS A 56 1.454 -0.674 3.814 1.00 0.00 C ATOM 841 SG CYS A 56 2.233 -1.193 5.377 1.00 0.00 S ATOM 0 H CYS A 56 3.141 -0.560 1.939 1.00 0.00 H new ATOM 0 HA CYS A 56 1.580 -2.708 3.127 1.00 0.00 H new ATOM 0 HB2 CYS A 56 1.916 0.255 3.481 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.402 -0.458 3.999 1.00 0.00 H new ATOM 0 HG CYS A 56 2.742 -0.156 5.973 1.00 0.00 H new ATOM 846 N SER A 57 0.390 -0.664 0.840 1.00 0.00 N ATOM 847 CA SER A 57 -0.709 -0.458 -0.096 1.00 0.00 C ATOM 848 C SER A 57 -0.377 -1.053 -1.462 1.00 0.00 C ATOM 849 O SER A 57 -0.469 -0.375 -2.485 1.00 0.00 O ATOM 850 CB SER A 57 -1.014 1.034 -0.238 1.00 0.00 C ATOM 851 OG SER A 57 0.133 1.752 -0.659 1.00 0.00 O ATOM 0 H SER A 57 1.179 -0.031 0.709 1.00 0.00 H new ATOM 0 HA SER A 57 -1.590 -0.965 0.299 1.00 0.00 H new ATOM 0 HB2 SER A 57 -1.820 1.177 -0.958 1.00 0.00 H new ATOM 0 HB3 SER A 57 -1.364 1.429 0.716 1.00 0.00 H new ATOM 0 HG SER A 57 0.811 1.730 0.048 1.00 0.00 H new ATOM 857 N SER A 58 0.009 -2.325 -1.468 1.00 0.00 N ATOM 858 CA SER A 58 0.358 -3.011 -2.707 1.00 0.00 C ATOM 859 C SER A 58 -0.761 -3.953 -3.140 1.00 0.00 C ATOM 860 O SER A 58 -0.507 -5.041 -3.655 1.00 0.00 O ATOM 861 CB SER A 58 1.660 -3.795 -2.530 1.00 0.00 C ATOM 862 OG SER A 58 2.200 -4.176 -3.784 1.00 0.00 O ATOM 0 H SER A 58 0.088 -2.901 -0.630 1.00 0.00 H new ATOM 0 HA SER A 58 0.497 -2.259 -3.484 1.00 0.00 H new ATOM 0 HB2 SER A 58 2.384 -3.186 -1.988 1.00 0.00 H new ATOM 0 HB3 SER A 58 1.474 -4.683 -1.925 1.00 0.00 H new ATOM 0 HG SER A 58 1.526 -4.674 -4.293 1.00 0.00 H new ATOM 868 N ASN A 59 -2.002 -3.525 -2.928 1.00 0.00 N ATOM 869 CA ASN A 59 -3.161 -4.329 -3.296 1.00 0.00 C ATOM 870 C ASN A 59 -4.319 -3.441 -3.742 1.00 0.00 C ATOM 871 O ASN A 59 -4.343 -2.245 -3.456 1.00 0.00 O ATOM 872 CB ASN A 59 -3.598 -5.201 -2.118 1.00 0.00 C ATOM 873 CG ASN A 59 -2.454 -6.020 -1.550 1.00 0.00 C ATOM 874 OD1 ASN A 59 -2.051 -7.029 -2.129 1.00 0.00 O ATOM 875 ND2 ASN A 59 -1.926 -5.588 -0.410 1.00 0.00 N ATOM 0 H ASN A 59 -2.230 -2.626 -2.503 1.00 0.00 H new ATOM 0 HA ASN A 59 -2.876 -4.972 -4.129 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -4.012 -4.567 -1.334 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -4.395 -5.870 -2.441 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -1.155 -6.098 0.020 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -2.292 -4.746 0.035 1.00 0.00 H new ATOM 882 N GLU A 60 -5.278 -4.037 -4.445 1.00 0.00 N ATOM 883 CA GLU A 60 -6.438 -3.300 -4.930 1.00 0.00 C ATOM 884 C GLU A 60 -7.726 -4.072 -4.659 1.00 0.00 C ATOM 885 O GLU A 60 -7.720 -5.301 -4.571 1.00 0.00 O ATOM 886 CB GLU A 60 -6.304 -3.023 -6.429 1.00 0.00 C ATOM 887 CG GLU A 60 -5.238 -1.994 -6.764 1.00 0.00 C ATOM 888 CD GLU A 60 -5.738 -0.924 -7.716 1.00 0.00 C ATOM 889 OE1 GLU A 60 -6.438 -1.275 -8.688 1.00 0.00 O ATOM 890 OE2 GLU A 60 -5.429 0.264 -7.487 1.00 0.00 O ATOM 0 H GLU A 60 -5.274 -5.027 -4.691 1.00 0.00 H new ATOM 0 HA GLU A 60 -6.483 -2.352 -4.394 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -6.071 -3.956 -6.943 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -7.264 -2.678 -6.814 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -4.891 -1.523 -5.844 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -4.379 -2.497 -7.208 1.00 0.00 H new ATOM 897 N LEU A 61 -8.829 -3.344 -4.526 1.00 0.00 N ATOM 898 CA LEU A 61 -10.125 -3.959 -4.263 1.00 0.00 C ATOM 899 C LEU A 61 -11.261 -3.072 -4.764 1.00 0.00 C ATOM 900 O LEU A 61 -11.207 -1.849 -4.639 1.00 0.00 O ATOM 901 CB LEU A 61 -10.292 -4.224 -2.766 1.00 0.00 C ATOM 902 CG LEU A 61 -11.177 -5.413 -2.389 1.00 0.00 C ATOM 903 CD1 LEU A 61 -10.514 -6.720 -2.794 1.00 0.00 C ATOM 904 CD2 LEU A 61 -11.475 -5.404 -0.896 1.00 0.00 C ATOM 0 H LEU A 61 -8.852 -2.327 -4.596 1.00 0.00 H new ATOM 0 HA LEU A 61 -10.165 -4.907 -4.800 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -9.304 -4.380 -2.333 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -10.705 -3.328 -2.303 1.00 0.00 H new ATOM 0 HG LEU A 61 -12.120 -5.325 -2.928 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -11.158 -7.555 -2.518 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -10.352 -6.727 -3.872 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -9.556 -6.816 -2.283 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -12.106 -6.257 -0.646 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -10.541 -5.468 -0.338 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -11.992 -4.481 -0.634 1.00 0.00 H new ATOM 916 N ALA A 62 -12.288 -3.697 -5.329 1.00 0.00 N ATOM 917 CA ALA A 62 -13.438 -2.965 -5.845 1.00 0.00 C ATOM 918 C ALA A 62 -14.432 -2.649 -4.732 1.00 0.00 C ATOM 919 O ALA A 62 -15.122 -3.538 -4.231 1.00 0.00 O ATOM 920 CB ALA A 62 -14.117 -3.759 -6.951 1.00 0.00 C ATOM 0 H ALA A 62 -12.347 -4.709 -5.441 1.00 0.00 H new ATOM 0 HA ALA A 62 -13.081 -2.021 -6.257 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -14.974 -3.200 -7.327 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -13.410 -3.929 -7.763 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -14.454 -4.718 -6.557 1.00 0.00 H new ATOM 926 N LEU A 63 -14.499 -1.379 -4.349 1.00 0.00 N ATOM 927 CA LEU A 63 -15.409 -0.945 -3.294 1.00 0.00 C ATOM 928 C LEU A 63 -16.732 -0.462 -3.879 1.00 0.00 C ATOM 929 O LEU A 63 -16.824 -0.101 -5.053 1.00 0.00 O ATOM 930 CB LEU A 63 -14.767 0.169 -2.466 1.00 0.00 C ATOM 931 CG LEU A 63 -13.811 -0.281 -1.361 1.00 0.00 C ATOM 932 CD1 LEU A 63 -13.085 0.915 -0.764 1.00 0.00 C ATOM 933 CD2 LEU A 63 -14.566 -1.042 -0.280 1.00 0.00 C ATOM 0 H LEU A 63 -13.934 -0.632 -4.753 1.00 0.00 H new ATOM 0 HA LEU A 63 -15.610 -1.800 -2.648 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -14.224 0.829 -3.142 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -15.562 0.761 -2.012 1.00 0.00 H new ATOM 0 HG LEU A 63 -13.070 -0.950 -1.798 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -12.409 0.576 0.021 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -12.513 1.419 -1.543 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -13.812 1.608 -0.342 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -13.870 -1.355 0.498 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -15.329 -0.396 0.154 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -15.040 -1.921 -0.717 1.00 0.00 H new ATOM 945 N PRO A 64 -17.781 -0.453 -3.044 1.00 0.00 N ATOM 946 CA PRO A 64 -19.117 -0.014 -3.456 1.00 0.00 C ATOM 947 C PRO A 64 -19.181 1.489 -3.709 1.00 0.00 C ATOM 948 O PRO A 64 -20.129 1.986 -4.317 1.00 0.00 O ATOM 949 CB PRO A 64 -19.999 -0.393 -2.264 1.00 0.00 C ATOM 950 CG PRO A 64 -19.072 -0.411 -1.098 1.00 0.00 C ATOM 951 CD PRO A 64 -17.744 -0.871 -1.632 1.00 0.00 C ATOM 0 HA PRO A 64 -19.425 -0.474 -4.395 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -20.802 0.330 -2.120 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -20.468 -1.366 -2.412 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -18.990 0.579 -0.649 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -19.435 -1.084 -0.321 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -16.914 -0.409 -1.098 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -17.624 -1.950 -1.535 1.00 0.00 H new ATOM 959 N SER A 65 -18.166 2.207 -3.240 1.00 0.00 N ATOM 960 CA SER A 65 -18.109 3.654 -3.413 1.00 0.00 C ATOM 961 C SER A 65 -17.647 4.015 -4.821 1.00 0.00 C ATOM 962 O SER A 65 -18.312 4.771 -5.530 1.00 0.00 O ATOM 963 CB SER A 65 -17.167 4.275 -2.380 1.00 0.00 C ATOM 964 OG SER A 65 -17.877 5.102 -1.474 1.00 0.00 O ATOM 0 H SER A 65 -17.372 1.811 -2.737 1.00 0.00 H new ATOM 0 HA SER A 65 -19.113 4.053 -3.266 1.00 0.00 H new ATOM 0 HB2 SER A 65 -16.653 3.486 -1.831 1.00 0.00 H new ATOM 0 HB3 SER A 65 -16.401 4.861 -2.888 1.00 0.00 H new ATOM 0 HG SER A 65 -17.253 5.485 -0.823 1.00 0.00 H new ATOM 970 N TYR A 66 -16.504 3.469 -5.220 1.00 0.00 N ATOM 971 CA TYR A 66 -15.951 3.735 -6.543 1.00 0.00 C ATOM 972 C TYR A 66 -16.338 2.635 -7.526 1.00 0.00 C ATOM 973 O TYR A 66 -16.597 1.492 -7.149 1.00 0.00 O ATOM 974 CB TYR A 66 -14.428 3.853 -6.467 1.00 0.00 C ATOM 975 CG TYR A 66 -13.951 4.959 -5.552 1.00 0.00 C ATOM 976 CD1 TYR A 66 -13.796 6.257 -6.021 1.00 0.00 C ATOM 977 CD2 TYR A 66 -13.655 4.704 -4.218 1.00 0.00 C ATOM 978 CE1 TYR A 66 -13.361 7.270 -5.188 1.00 0.00 C ATOM 979 CE2 TYR A 66 -13.220 5.711 -3.378 1.00 0.00 C ATOM 980 CZ TYR A 66 -13.074 6.992 -3.868 1.00 0.00 C ATOM 981 OH TYR A 66 -12.640 7.998 -3.035 1.00 0.00 O ATOM 0 H TYR A 66 -15.942 2.840 -4.647 1.00 0.00 H new ATOM 0 HA TYR A 66 -16.365 4.678 -6.899 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -14.015 2.905 -6.123 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -14.035 4.027 -7.469 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -14.019 6.478 -7.054 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -13.767 3.702 -3.832 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -13.246 8.274 -5.569 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -12.996 5.496 -2.344 1.00 0.00 H new ATOM 0 HH TYR A 66 -12.483 7.635 -2.138 1.00 0.00 H new ATOM 991 N PRO A 67 -16.378 2.987 -8.820 1.00 0.00 N ATOM 992 CA PRO A 67 -16.732 2.045 -9.886 1.00 0.00 C ATOM 993 C PRO A 67 -15.655 0.988 -10.106 1.00 0.00 C ATOM 994 O PRO A 67 -15.957 -0.187 -10.316 1.00 0.00 O ATOM 995 CB PRO A 67 -16.863 2.939 -11.121 1.00 0.00 C ATOM 996 CG PRO A 67 -16.000 4.118 -10.828 1.00 0.00 C ATOM 997 CD PRO A 67 -16.081 4.331 -9.342 1.00 0.00 C ATOM 0 HA PRO A 67 -17.637 1.485 -9.651 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -16.533 2.421 -12.022 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -17.898 3.237 -11.286 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -14.972 3.936 -11.141 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -16.346 4.999 -11.368 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -15.145 4.720 -8.940 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -16.862 5.045 -9.080 1.00 0.00 H new ATOM 1005 N LYS A 68 -14.397 1.412 -10.056 1.00 0.00 N ATOM 1006 CA LYS A 68 -13.273 0.502 -10.247 1.00 0.00 C ATOM 1007 C LYS A 68 -12.465 0.357 -8.962 1.00 0.00 C ATOM 1008 O LYS A 68 -12.498 1.215 -8.079 1.00 0.00 O ATOM 1009 CB LYS A 68 -12.370 1.005 -11.376 1.00 0.00 C ATOM 1010 CG LYS A 68 -12.142 2.506 -11.350 1.00 0.00 C ATOM 1011 CD LYS A 68 -10.780 2.873 -11.914 1.00 0.00 C ATOM 1012 CE LYS A 68 -10.246 4.154 -11.291 1.00 0.00 C ATOM 1013 NZ LYS A 68 -8.757 4.194 -11.295 1.00 0.00 N ATOM 0 H LYS A 68 -14.130 2.381 -9.885 1.00 0.00 H new ATOM 0 HA LYS A 68 -13.672 -0.476 -10.516 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -11.407 0.499 -11.312 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -12.812 0.730 -12.333 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -12.922 3.003 -11.927 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -12.223 2.869 -10.326 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -10.078 2.059 -11.733 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -10.853 2.996 -12.995 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -10.634 5.013 -11.838 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -10.609 4.238 -10.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -8.432 5.082 -10.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -8.387 3.388 -10.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -8.411 4.139 -12.274 1.00 0.00 H new ATOM 1027 N PRO A 69 -11.721 -0.753 -8.852 1.00 0.00 N ATOM 1028 CA PRO A 69 -10.888 -1.035 -7.679 1.00 0.00 C ATOM 1029 C PRO A 69 -9.686 -0.101 -7.583 1.00 0.00 C ATOM 1030 O PRO A 69 -8.915 0.034 -8.533 1.00 0.00 O ATOM 1031 CB PRO A 69 -10.428 -2.477 -7.908 1.00 0.00 C ATOM 1032 CG PRO A 69 -10.485 -2.662 -9.386 1.00 0.00 C ATOM 1033 CD PRO A 69 -11.634 -1.818 -9.865 1.00 0.00 C ATOM 0 HA PRO A 69 -11.435 -0.891 -6.747 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -9.419 -2.636 -7.528 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -11.077 -3.186 -7.395 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -9.551 -2.352 -9.854 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -10.637 -3.710 -9.642 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -11.447 -1.412 -10.859 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -12.558 -2.393 -9.924 1.00 0.00 H new ATOM 1041 N VAL A 70 -9.531 0.540 -6.429 1.00 0.00 N ATOM 1042 CA VAL A 70 -8.422 1.460 -6.209 1.00 0.00 C ATOM 1043 C VAL A 70 -7.378 0.850 -5.280 1.00 0.00 C ATOM 1044 O VAL A 70 -7.512 -0.294 -4.846 1.00 0.00 O ATOM 1045 CB VAL A 70 -8.909 2.794 -5.611 1.00 0.00 C ATOM 1046 CG1 VAL A 70 -9.705 3.582 -6.640 1.00 0.00 C ATOM 1047 CG2 VAL A 70 -9.738 2.545 -4.360 1.00 0.00 C ATOM 0 H VAL A 70 -10.160 0.439 -5.632 1.00 0.00 H new ATOM 0 HA VAL A 70 -7.971 1.650 -7.183 1.00 0.00 H new ATOM 0 HB VAL A 70 -8.038 3.386 -5.330 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -10.040 4.521 -6.199 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -9.075 3.792 -7.505 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -10.571 2.999 -6.955 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -10.074 3.498 -3.951 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -10.604 1.933 -4.613 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -9.131 2.025 -3.619 1.00 0.00 H new ATOM 1057 N ARG A 71 -6.339 1.622 -4.978 1.00 0.00 N ATOM 1058 CA ARG A 71 -5.272 1.157 -4.101 1.00 0.00 C ATOM 1059 C ARG A 71 -5.663 1.318 -2.635 1.00 0.00 C ATOM 1060 O ARG A 71 -5.927 2.428 -2.171 1.00 0.00 O ATOM 1061 CB ARG A 71 -3.980 1.926 -4.383 1.00 0.00 C ATOM 1062 CG ARG A 71 -2.736 1.252 -3.827 1.00 0.00 C ATOM 1063 CD ARG A 71 -1.492 1.647 -4.608 1.00 0.00 C ATOM 1064 NE ARG A 71 -1.368 0.896 -5.854 1.00 0.00 N ATOM 1065 CZ ARG A 71 -0.534 1.230 -6.833 1.00 0.00 C ATOM 1066 NH1 ARG A 71 0.245 2.296 -6.710 1.00 0.00 N ATOM 1067 NH2 ARG A 71 -0.478 0.497 -7.937 1.00 0.00 N ATOM 0 H ARG A 71 -6.214 2.572 -5.328 1.00 0.00 H new ATOM 0 HA ARG A 71 -5.108 0.098 -4.301 1.00 0.00 H new ATOM 0 HB2 ARG A 71 -3.867 2.047 -5.460 1.00 0.00 H new ATOM 0 HB3 ARG A 71 -4.062 2.926 -3.957 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -2.611 1.525 -2.779 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -2.861 0.170 -3.862 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -1.526 2.714 -4.829 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -0.608 1.477 -3.993 1.00 0.00 H new ATOM 0 HE ARG A 71 -1.953 0.070 -5.980 1.00 0.00 H new ATOM 0 HH11 ARG A 71 0.205 2.862 -5.862 1.00 0.00 H new ATOM 0 HH12 ARG A 71 0.884 2.550 -7.463 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -1.075 -0.324 -8.035 1.00 0.00 H new ATOM 0 HH22 ARG A 71 0.163 0.754 -8.688 1.00 0.00 H new ATOM 1081 N VAL A 72 -5.699 0.204 -1.911 1.00 0.00 N ATOM 1082 CA VAL A 72 -6.058 0.222 -0.498 1.00 0.00 C ATOM 1083 C VAL A 72 -4.928 -0.332 0.363 1.00 0.00 C ATOM 1084 O VAL A 72 -3.907 -0.788 -0.152 1.00 0.00 O ATOM 1085 CB VAL A 72 -7.338 -0.594 -0.234 1.00 0.00 C ATOM 1086 CG1 VAL A 72 -8.562 0.155 -0.737 1.00 0.00 C ATOM 1087 CG2 VAL A 72 -7.238 -1.966 -0.882 1.00 0.00 C ATOM 0 H VAL A 72 -5.484 -0.722 -2.280 1.00 0.00 H new ATOM 0 HA VAL A 72 -6.238 1.263 -0.230 1.00 0.00 H new ATOM 0 HB VAL A 72 -7.444 -0.733 0.842 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -9.456 -0.437 -0.542 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -8.640 1.112 -0.221 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -8.468 0.327 -1.809 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -8.151 -2.529 -0.685 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -7.107 -1.851 -1.958 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -6.385 -2.503 -0.468 1.00 0.00 H new ATOM 1097 N CYS A 73 -5.118 -0.290 1.677 1.00 0.00 N ATOM 1098 CA CYS A 73 -4.116 -0.787 2.612 1.00 0.00 C ATOM 1099 C CYS A 73 -4.396 -2.239 2.988 1.00 0.00 C ATOM 1100 O CYS A 73 -5.482 -2.759 2.731 1.00 0.00 O ATOM 1101 CB CYS A 73 -4.087 0.081 3.871 1.00 0.00 C ATOM 1102 SG CYS A 73 -5.555 -0.101 4.934 1.00 0.00 S ATOM 0 H CYS A 73 -5.958 0.084 2.119 1.00 0.00 H new ATOM 0 HA CYS A 73 -3.143 -0.738 2.123 1.00 0.00 H new ATOM 0 HB2 CYS A 73 -3.199 -0.169 4.451 1.00 0.00 H new ATOM 0 HB3 CYS A 73 -3.992 1.126 3.577 1.00 0.00 H new ATOM 0 HG CYS A 73 -6.083 1.067 5.149 1.00 0.00 H new ATOM 1107 N ASP A 74 -3.410 -2.887 3.598 1.00 0.00 N ATOM 1108 CA ASP A 74 -3.550 -4.279 4.011 1.00 0.00 C ATOM 1109 C ASP A 74 -4.647 -4.426 5.061 1.00 0.00 C ATOM 1110 O ASP A 74 -5.324 -5.452 5.126 1.00 0.00 O ATOM 1111 CB ASP A 74 -2.224 -4.805 4.563 1.00 0.00 C ATOM 1112 CG ASP A 74 -1.619 -5.883 3.685 1.00 0.00 C ATOM 1113 OD1 ASP A 74 -2.255 -6.946 3.526 1.00 0.00 O ATOM 1114 OD2 ASP A 74 -0.509 -5.663 3.157 1.00 0.00 O ATOM 0 H ASP A 74 -2.505 -2.471 3.818 1.00 0.00 H new ATOM 0 HA ASP A 74 -3.829 -4.866 3.136 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -1.519 -3.979 4.657 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -2.383 -5.203 5.565 1.00 0.00 H new ATOM 1119 N SER A 75 -4.815 -3.395 5.883 1.00 0.00 N ATOM 1120 CA SER A 75 -5.826 -3.411 6.934 1.00 0.00 C ATOM 1121 C SER A 75 -7.226 -3.513 6.338 1.00 0.00 C ATOM 1122 O SER A 75 -8.152 -4.009 6.980 1.00 0.00 O ATOM 1123 CB SER A 75 -5.716 -2.153 7.796 1.00 0.00 C ATOM 1124 OG SER A 75 -5.504 -2.484 9.157 1.00 0.00 O ATOM 0 H SER A 75 -4.264 -2.538 5.841 1.00 0.00 H new ATOM 0 HA SER A 75 -5.651 -4.287 7.559 1.00 0.00 H new ATOM 0 HB2 SER A 75 -4.894 -1.533 7.437 1.00 0.00 H new ATOM 0 HB3 SER A 75 -6.627 -1.562 7.700 1.00 0.00 H new ATOM 0 HG SER A 75 -5.435 -1.662 9.687 1.00 0.00 H new ATOM 1130 N CYS A 76 -7.374 -3.038 5.106 1.00 0.00 N ATOM 1131 CA CYS A 76 -8.661 -3.074 4.421 1.00 0.00 C ATOM 1132 C CYS A 76 -8.748 -4.279 3.488 1.00 0.00 C ATOM 1133 O CYS A 76 -9.718 -5.036 3.524 1.00 0.00 O ATOM 1134 CB CYS A 76 -8.876 -1.784 3.627 1.00 0.00 C ATOM 1135 SG CYS A 76 -9.234 -0.327 4.660 1.00 0.00 S ATOM 0 H CYS A 76 -6.618 -2.623 4.561 1.00 0.00 H new ATOM 0 HA CYS A 76 -9.443 -3.164 5.175 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -7.985 -1.584 3.031 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -9.700 -1.933 2.929 1.00 0.00 H new ATOM 0 HG CYS A 76 -8.737 0.735 4.099 1.00 0.00 H new ATOM 1140 N HIS A 77 -7.727 -4.449 2.654 1.00 0.00 N ATOM 1141 CA HIS A 77 -7.687 -5.562 1.712 1.00 0.00 C ATOM 1142 C HIS A 77 -7.854 -6.894 2.438 1.00 0.00 C ATOM 1143 O HIS A 77 -8.636 -7.748 2.019 1.00 0.00 O ATOM 1144 CB HIS A 77 -6.371 -5.553 0.935 1.00 0.00 C ATOM 1145 CG HIS A 77 -6.383 -6.435 -0.275 1.00 0.00 C ATOM 1146 ND1 HIS A 77 -5.508 -7.486 -0.450 1.00 0.00 N ATOM 1147 CD2 HIS A 77 -7.174 -6.419 -1.374 1.00 0.00 C ATOM 1148 CE1 HIS A 77 -5.758 -8.077 -1.604 1.00 0.00 C ATOM 1149 NE2 HIS A 77 -6.765 -7.449 -2.185 1.00 0.00 N ATOM 0 H HIS A 77 -6.917 -3.831 2.611 1.00 0.00 H new ATOM 0 HA HIS A 77 -8.514 -5.443 1.012 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -6.147 -4.531 0.627 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -5.565 -5.870 1.597 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -7.977 -5.725 -1.575 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -5.229 -8.929 -2.005 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -7.172 -7.690 -3.089 1.00 0.00 H new ATOM 1157 N THR A 78 -7.112 -7.066 3.527 1.00 0.00 N ATOM 1158 CA THR A 78 -7.176 -8.294 4.309 1.00 0.00 C ATOM 1159 C THR A 78 -8.506 -8.410 5.044 1.00 0.00 C ATOM 1160 O THR A 78 -9.086 -9.493 5.134 1.00 0.00 O ATOM 1161 CB THR A 78 -6.028 -8.368 5.334 1.00 0.00 C ATOM 1162 OG1 THR A 78 -4.794 -7.984 4.717 1.00 0.00 O ATOM 1163 CG2 THR A 78 -5.901 -9.773 5.904 1.00 0.00 C ATOM 0 H THR A 78 -6.459 -6.370 3.888 1.00 0.00 H new ATOM 0 HA THR A 78 -7.080 -9.121 3.606 1.00 0.00 H new ATOM 0 HB THR A 78 -6.254 -7.681 6.150 1.00 0.00 H new ATOM 0 HG1 THR A 78 -4.606 -7.044 4.920 1.00 0.00 H new ATOM 0 HG21 THR A 78 -5.084 -9.801 6.625 1.00 0.00 H new ATOM 0 HG22 THR A 78 -6.832 -10.050 6.399 1.00 0.00 H new ATOM 0 HG23 THR A 78 -5.696 -10.476 5.097 1.00 0.00 H new ATOM 1171 N LEU A 79 -8.987 -7.287 5.567 1.00 0.00 N ATOM 1172 CA LEU A 79 -10.251 -7.262 6.295 1.00 0.00 C ATOM 1173 C LEU A 79 -11.410 -7.660 5.386 1.00 0.00 C ATOM 1174 O LEU A 79 -12.092 -8.656 5.631 1.00 0.00 O ATOM 1175 CB LEU A 79 -10.500 -5.870 6.877 1.00 0.00 C ATOM 1176 CG LEU A 79 -11.881 -5.635 7.489 1.00 0.00 C ATOM 1177 CD1 LEU A 79 -12.119 -6.588 8.651 1.00 0.00 C ATOM 1178 CD2 LEU A 79 -12.025 -4.190 7.944 1.00 0.00 C ATOM 0 H LEU A 79 -8.521 -6.382 5.500 1.00 0.00 H new ATOM 0 HA LEU A 79 -10.187 -7.983 7.110 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -9.748 -5.679 7.643 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -10.345 -5.135 6.087 1.00 0.00 H new ATOM 0 HG LEU A 79 -12.633 -5.831 6.725 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -13.107 -6.406 9.074 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -12.060 -7.617 8.296 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -11.361 -6.425 9.417 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -13.014 -4.042 8.377 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -11.264 -3.967 8.692 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -11.900 -3.525 7.089 1.00 0.00 H new ATOM 1190 N LEU A 80 -11.626 -6.877 4.335 1.00 0.00 N ATOM 1191 CA LEU A 80 -12.701 -7.149 3.387 1.00 0.00 C ATOM 1192 C LEU A 80 -12.613 -8.577 2.858 1.00 0.00 C ATOM 1193 O LEU A 80 -13.631 -9.244 2.667 1.00 0.00 O ATOM 1194 CB LEU A 80 -12.644 -6.158 2.223 1.00 0.00 C ATOM 1195 CG LEU A 80 -13.065 -4.723 2.543 1.00 0.00 C ATOM 1196 CD1 LEU A 80 -12.097 -3.731 1.917 1.00 0.00 C ATOM 1197 CD2 LEU A 80 -14.484 -4.463 2.059 1.00 0.00 C ATOM 0 H LEU A 80 -11.071 -6.049 4.118 1.00 0.00 H new ATOM 0 HA LEU A 80 -13.650 -7.033 3.910 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -11.625 -6.139 1.838 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -13.281 -6.532 1.422 1.00 0.00 H new ATOM 0 HG LEU A 80 -13.041 -4.590 3.625 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -12.412 -2.715 2.155 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -11.095 -3.902 2.311 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -12.089 -3.864 0.835 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -14.767 -3.437 2.295 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -14.534 -4.614 0.981 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -15.169 -5.151 2.554 1.00 0.00 H new ATOM 1209 N LEU A 81 -11.391 -9.042 2.625 1.00 0.00 N ATOM 1210 CA LEU A 81 -11.169 -10.392 2.120 1.00 0.00 C ATOM 1211 C LEU A 81 -11.601 -11.435 3.147 1.00 0.00 C ATOM 1212 O LEU A 81 -12.064 -12.517 2.788 1.00 0.00 O ATOM 1213 CB LEU A 81 -9.694 -10.589 1.766 1.00 0.00 C ATOM 1214 CG LEU A 81 -9.271 -10.126 0.371 1.00 0.00 C ATOM 1215 CD1 LEU A 81 -7.765 -9.924 0.310 1.00 0.00 C ATOM 1216 CD2 LEU A 81 -9.720 -11.127 -0.683 1.00 0.00 C ATOM 0 H LEU A 81 -10.538 -8.504 2.778 1.00 0.00 H new ATOM 0 HA LEU A 81 -11.772 -10.521 1.221 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -9.090 -10.058 2.502 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -9.456 -11.648 1.863 1.00 0.00 H new ATOM 0 HG LEU A 81 -9.754 -9.171 0.164 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -7.482 -9.595 -0.690 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -7.469 -9.169 1.038 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -7.262 -10.864 0.538 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -9.410 -10.781 -1.669 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -9.266 -12.097 -0.480 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -10.806 -11.221 -0.656 1.00 0.00 H new ATOM 1228 N GLN A 82 -11.447 -11.100 4.424 1.00 0.00 N ATOM 1229 CA GLN A 82 -11.823 -12.007 5.501 1.00 0.00 C ATOM 1230 C GLN A 82 -13.020 -11.466 6.276 1.00 0.00 C ATOM 1231 O GLN A 82 -13.097 -11.607 7.497 1.00 0.00 O ATOM 1232 CB GLN A 82 -10.642 -12.223 6.450 1.00 0.00 C ATOM 1233 CG GLN A 82 -9.397 -12.755 5.759 1.00 0.00 C ATOM 1234 CD GLN A 82 -9.398 -14.266 5.636 1.00 0.00 C ATOM 1235 OE1 GLN A 82 -9.822 -14.975 6.549 1.00 0.00 O ATOM 1236 NE2 GLN A 82 -8.922 -14.768 4.503 1.00 0.00 N ATOM 0 H GLN A 82 -11.065 -10.208 4.737 1.00 0.00 H new ATOM 0 HA GLN A 82 -12.103 -12.962 5.056 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -10.401 -11.279 6.938 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -10.939 -12.920 7.234 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -9.321 -12.314 4.765 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -8.514 -12.440 6.316 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -8.581 -14.144 3.772 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -8.898 -15.778 4.363 1.00 0.00 H new