USER MOD reduce.3.24.130724 H: found=0, std=0, add=406, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 412 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 57 ASN :FLIP amide:sc= -6.82! C(o=-7.6!,f=-6.8!) USER MOD Set 1.2: A 84 SER OG : rot 180:sc=-0.00284 USER MOD Set 2.1: A 60 HIS : no HD1:sc= -0.0299 X(o=-0.31,f=-0.69) USER MOD Set 2.2: A 62 LYS NZ :NH3+ -124:sc= -0.292 (180deg=-0.297) USER MOD Set 2.3: A 71 THR OG1 : rot -30:sc= 0.0129 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -2.97! C(o=-3!,f=-3!) USER MOD Single : A 37 THR OG1 : rot 103:sc= -6.45! USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 TYR OH : rot 180:sc= -1.88! USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -16.2! C(o=-16!,f=-28!) USER MOD Single : A 53 HIS : no HD1:sc= -6.77! C(o=-6.8!,f=-7.3!) USER MOD Single : A 58 GLN : amide:sc= -0.255 K(o=-0.26,f=-4.1!) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot -160:sc= -4.32! USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 ASN : amide:sc= -2.41 K(o=-2.4,f=-6.6!) USER MOD Single : A 85 THR OG1 : rot -130:sc= -6.01! USER MOD ----------------------------------------------------------------- ATOM 264 N CYS A 17 5.170 2.206 -2.008 1.00 0.00 N ATOM 265 CA CYS A 17 5.805 1.719 -3.268 1.00 0.00 C ATOM 266 C CYS A 17 4.874 0.746 -3.985 1.00 0.00 C ATOM 267 O CYS A 17 5.310 -0.179 -4.643 1.00 0.00 O ATOM 268 CB CYS A 17 7.131 1.022 -2.975 1.00 0.00 C ATOM 269 SG CYS A 17 7.909 1.731 -1.507 1.00 0.00 S ATOM 0 HA CYS A 17 5.993 2.583 -3.905 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.962 -0.044 -2.825 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.798 1.122 -3.831 1.00 0.00 H new ATOM 274 N LEU A 18 3.598 0.958 -3.881 1.00 0.00 N ATOM 275 CA LEU A 18 2.634 0.059 -4.577 1.00 0.00 C ATOM 276 C LEU A 18 2.545 0.477 -6.042 1.00 0.00 C ATOM 277 O LEU A 18 2.079 -0.255 -6.892 1.00 0.00 O ATOM 278 CB LEU A 18 1.255 0.169 -3.912 1.00 0.00 C ATOM 279 CG LEU A 18 0.355 -0.993 -4.350 1.00 0.00 C ATOM 280 CD1 LEU A 18 -0.160 -0.738 -5.767 1.00 0.00 C ATOM 281 CD2 LEU A 18 1.145 -2.304 -4.326 1.00 0.00 C ATOM 0 H LEU A 18 3.176 1.715 -3.344 1.00 0.00 H new ATOM 0 HA LEU A 18 2.972 -0.975 -4.512 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.366 0.163 -2.828 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.790 1.118 -4.179 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.487 -1.068 -3.662 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.799 -1.565 -6.076 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.732 0.189 -5.785 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.684 -0.656 -6.452 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.499 -3.124 -4.638 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.993 -2.230 -5.007 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.507 -2.492 -3.315 1.00 0.00 H new ATOM 327 N ALA A 21 5.623 5.257 -7.396 1.00 0.00 N ATOM 328 CA ALA A 21 6.010 6.305 -6.409 1.00 0.00 C ATOM 329 C ALA A 21 7.117 5.775 -5.492 1.00 0.00 C ATOM 330 O ALA A 21 7.591 6.470 -4.615 1.00 0.00 O ATOM 331 CB ALA A 21 4.789 6.676 -5.565 1.00 0.00 C ATOM 0 HA ALA A 21 6.375 7.184 -6.941 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.066 7.442 -4.841 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.001 7.058 -6.214 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.429 5.792 -5.038 1.00 0.00 H new ATOM 337 N CYS A 22 7.531 4.552 -5.681 1.00 0.00 N ATOM 338 CA CYS A 22 8.603 3.986 -4.812 1.00 0.00 C ATOM 339 C CYS A 22 8.885 2.541 -5.234 1.00 0.00 C ATOM 340 O CYS A 22 8.073 1.909 -5.881 1.00 0.00 O ATOM 341 CB CYS A 22 8.155 4.078 -3.349 1.00 0.00 C ATOM 342 SG CYS A 22 9.209 3.053 -2.299 1.00 0.00 S ATOM 0 H CYS A 22 7.174 3.921 -6.398 1.00 0.00 H new ATOM 0 HA CYS A 22 9.529 4.551 -4.920 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.196 5.115 -3.014 1.00 0.00 H new ATOM 0 HB3 CYS A 22 7.118 3.755 -3.259 1.00 0.00 H new ATOM 347 N SER A 23 10.039 2.016 -4.903 1.00 0.00 N ATOM 348 CA SER A 23 10.368 0.623 -5.324 1.00 0.00 C ATOM 349 C SER A 23 10.133 -0.358 -4.177 1.00 0.00 C ATOM 350 O SER A 23 9.434 -0.071 -3.227 1.00 0.00 O ATOM 351 CB SER A 23 11.836 0.557 -5.746 1.00 0.00 C ATOM 352 OG SER A 23 12.153 1.705 -6.522 1.00 0.00 O ATOM 0 H SER A 23 10.762 2.490 -4.363 1.00 0.00 H new ATOM 0 HA SER A 23 9.722 0.349 -6.158 1.00 0.00 H new ATOM 0 HB2 SER A 23 12.478 0.510 -4.866 1.00 0.00 H new ATOM 0 HB3 SER A 23 12.020 -0.349 -6.324 1.00 0.00 H new ATOM 0 HG SER A 23 13.094 1.667 -6.793 1.00 0.00 H new ATOM 358 N LEU A 24 10.716 -1.523 -4.269 1.00 0.00 N ATOM 359 CA LEU A 24 10.533 -2.539 -3.197 1.00 0.00 C ATOM 360 C LEU A 24 11.683 -2.435 -2.193 1.00 0.00 C ATOM 361 O LEU A 24 11.484 -2.518 -0.998 1.00 0.00 O ATOM 362 CB LEU A 24 10.526 -3.938 -3.821 1.00 0.00 C ATOM 363 CG LEU A 24 9.159 -4.218 -4.454 1.00 0.00 C ATOM 364 CD1 LEU A 24 8.058 -4.006 -3.414 1.00 0.00 C ATOM 365 CD2 LEU A 24 8.932 -3.266 -5.631 1.00 0.00 C ATOM 0 H LEU A 24 11.313 -1.814 -5.043 1.00 0.00 H new ATOM 0 HA LEU A 24 9.587 -2.362 -2.684 1.00 0.00 H new ATOM 0 HB2 LEU A 24 11.309 -4.013 -4.576 1.00 0.00 H new ATOM 0 HB3 LEU A 24 10.745 -4.687 -3.060 1.00 0.00 H new ATOM 0 HG LEU A 24 9.133 -5.248 -4.808 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.087 -4.206 -3.867 1.00 0.00 H new ATOM 0 HD12 LEU A 24 8.214 -4.685 -2.575 1.00 0.00 H new ATOM 0 HD13 LEU A 24 8.087 -2.976 -3.058 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.959 -3.467 -6.079 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.962 -2.236 -5.277 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.713 -3.416 -6.376 1.00 0.00 H new ATOM 411 N ALA A 27 10.492 -0.209 0.504 1.00 0.00 N ATOM 412 CA ALA A 27 9.431 -0.717 1.422 1.00 0.00 C ATOM 413 C ALA A 27 10.056 -1.675 2.442 1.00 0.00 C ATOM 414 O ALA A 27 9.752 -1.624 3.611 1.00 0.00 O ATOM 415 CB ALA A 27 8.341 -1.444 0.617 1.00 0.00 C ATOM 0 HA ALA A 27 8.976 0.123 1.947 1.00 0.00 H new ATOM 0 HB1 ALA A 27 7.571 -1.811 1.296 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.895 -0.753 -0.098 1.00 0.00 H new ATOM 0 HB3 ALA A 27 8.783 -2.284 0.082 1.00 0.00 H new ATOM 421 N ARG A 28 10.928 -2.548 2.019 1.00 0.00 N ATOM 422 CA ARG A 28 11.550 -3.494 2.992 1.00 0.00 C ATOM 423 C ARG A 28 12.415 -2.721 3.981 1.00 0.00 C ATOM 424 O ARG A 28 12.691 -3.169 5.077 1.00 0.00 O ATOM 425 CB ARG A 28 12.396 -4.534 2.238 1.00 0.00 C ATOM 426 CG ARG A 28 13.823 -4.011 2.018 1.00 0.00 C ATOM 427 CD ARG A 28 14.591 -4.976 1.123 1.00 0.00 C ATOM 428 NE ARG A 28 15.689 -5.629 1.905 1.00 0.00 N ATOM 429 CZ ARG A 28 16.520 -4.925 2.632 1.00 0.00 C ATOM 430 NH1 ARG A 28 16.534 -3.620 2.560 1.00 0.00 N ATOM 431 NH2 ARG A 28 17.384 -5.536 3.396 1.00 0.00 N ATOM 0 H ARG A 28 11.236 -2.648 1.052 1.00 0.00 H new ATOM 0 HA ARG A 28 10.766 -4.014 3.544 1.00 0.00 H new ATOM 0 HB2 ARG A 28 12.427 -5.465 2.804 1.00 0.00 H new ATOM 0 HB3 ARG A 28 11.933 -4.760 1.277 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.792 -3.022 1.561 1.00 0.00 H new ATOM 0 HG3 ARG A 28 14.333 -3.903 2.975 1.00 0.00 H new ATOM 0 HD2 ARG A 28 13.915 -5.733 0.725 1.00 0.00 H new ATOM 0 HD3 ARG A 28 15.008 -4.441 0.270 1.00 0.00 H new ATOM 0 HE ARG A 28 15.792 -6.643 1.871 1.00 0.00 H new ATOM 0 HH11 ARG A 28 15.892 -3.137 1.932 1.00 0.00 H new ATOM 0 HH12 ARG A 28 17.187 -3.085 3.132 1.00 0.00 H new ATOM 0 HH21 ARG A 28 17.409 -6.555 3.424 1.00 0.00 H new ATOM 0 HH22 ARG A 28 18.034 -4.994 3.965 1.00 0.00 H new ATOM 462 N VAL A 30 11.509 -0.002 5.259 1.00 0.00 N ATOM 463 CA VAL A 30 10.568 0.653 6.207 1.00 0.00 C ATOM 464 C VAL A 30 10.237 -0.301 7.358 1.00 0.00 C ATOM 465 O VAL A 30 10.170 0.104 8.501 1.00 0.00 O ATOM 466 CB VAL A 30 9.283 1.025 5.469 1.00 0.00 C ATOM 467 CG1 VAL A 30 8.227 1.480 6.478 1.00 0.00 C ATOM 468 CG2 VAL A 30 9.572 2.161 4.486 1.00 0.00 C ATOM 0 HA VAL A 30 11.034 1.552 6.611 1.00 0.00 H new ATOM 0 HB VAL A 30 8.913 0.157 4.924 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.311 1.745 5.951 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.021 0.671 7.179 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.596 2.348 7.024 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.656 2.428 3.959 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.942 3.029 5.032 1.00 0.00 H new ATOM 0 HG23 VAL A 30 10.324 1.837 3.766 1.00 0.00 H new ATOM 478 N PHE A 31 10.030 -1.563 7.080 1.00 0.00 N ATOM 479 CA PHE A 31 9.708 -2.504 8.190 1.00 0.00 C ATOM 480 C PHE A 31 10.829 -3.529 8.361 1.00 0.00 C ATOM 481 O PHE A 31 11.119 -4.308 7.475 1.00 0.00 O ATOM 482 CB PHE A 31 8.383 -3.247 7.939 1.00 0.00 C ATOM 483 CG PHE A 31 8.023 -3.303 6.467 1.00 0.00 C ATOM 484 CD1 PHE A 31 7.820 -2.128 5.732 1.00 0.00 C ATOM 485 CD2 PHE A 31 7.853 -4.547 5.846 1.00 0.00 C ATOM 486 CE1 PHE A 31 7.456 -2.201 4.382 1.00 0.00 C ATOM 487 CE2 PHE A 31 7.484 -4.615 4.498 1.00 0.00 C ATOM 488 CZ PHE A 31 7.287 -3.443 3.766 1.00 0.00 C ATOM 0 H PHE A 31 10.069 -1.976 6.148 1.00 0.00 H new ATOM 0 HA PHE A 31 9.607 -1.909 9.098 1.00 0.00 H new ATOM 0 HB2 PHE A 31 8.458 -4.261 8.331 1.00 0.00 H new ATOM 0 HB3 PHE A 31 7.582 -2.752 8.488 1.00 0.00 H new ATOM 0 HD1 PHE A 31 7.944 -1.166 6.207 1.00 0.00 H new ATOM 0 HD2 PHE A 31 8.007 -5.456 6.409 1.00 0.00 H new ATOM 0 HE1 PHE A 31 7.305 -1.294 3.815 1.00 0.00 H new ATOM 0 HE2 PHE A 31 7.351 -5.576 4.023 1.00 0.00 H new ATOM 0 HZ PHE A 31 7.004 -3.496 2.725 1.00 0.00 H new ATOM 515 N ASP A 33 10.614 -5.981 9.998 1.00 0.00 N ATOM 516 CA ASP A 33 9.940 -7.274 10.264 1.00 0.00 C ATOM 517 C ASP A 33 10.712 -8.420 9.618 1.00 0.00 C ATOM 518 O ASP A 33 10.992 -8.399 8.441 1.00 0.00 O ATOM 519 CB ASP A 33 8.520 -7.225 9.715 1.00 0.00 C ATOM 520 CG ASP A 33 7.577 -6.680 10.788 1.00 0.00 C ATOM 521 OD1 ASP A 33 7.546 -5.473 10.963 1.00 0.00 O ATOM 522 OD2 ASP A 33 6.903 -7.478 11.419 1.00 0.00 O ATOM 0 HA ASP A 33 9.908 -7.445 11.340 1.00 0.00 H new ATOM 0 HB2 ASP A 33 8.483 -6.592 8.828 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.202 -8.222 9.409 1.00 0.00 H new ATOM 527 N ALA A 34 11.060 -9.418 10.393 1.00 0.00 N ATOM 528 CA ALA A 34 11.814 -10.578 9.837 1.00 0.00 C ATOM 529 C ALA A 34 10.833 -11.515 9.139 1.00 0.00 C ATOM 530 O ALA A 34 11.134 -12.114 8.125 1.00 0.00 O ATOM 531 CB ALA A 34 12.524 -11.320 10.963 1.00 0.00 C ATOM 0 H ALA A 34 10.852 -9.477 11.390 1.00 0.00 H new ATOM 0 HA ALA A 34 12.559 -10.226 9.123 1.00 0.00 H new ATOM 0 HB1 ALA A 34 13.073 -12.167 10.551 1.00 0.00 H new ATOM 0 HB2 ALA A 34 13.219 -10.645 11.462 1.00 0.00 H new ATOM 0 HB3 ALA A 34 11.788 -11.680 11.682 1.00 0.00 H new ATOM 554 N GLN A 36 7.517 -10.514 8.145 1.00 0.00 N ATOM 555 CA GLN A 36 6.968 -9.701 7.039 1.00 0.00 C ATOM 556 C GLN A 36 8.053 -9.560 5.981 1.00 0.00 C ATOM 557 O GLN A 36 7.780 -9.621 4.811 1.00 0.00 O ATOM 558 CB GLN A 36 6.523 -8.330 7.515 1.00 0.00 C ATOM 559 CG GLN A 36 5.601 -8.463 8.726 1.00 0.00 C ATOM 560 CD GLN A 36 4.554 -9.547 8.460 1.00 0.00 C ATOM 561 OE1 GLN A 36 4.886 -10.707 8.316 1.00 0.00 O ATOM 562 NE2 GLN A 36 3.294 -9.215 8.389 1.00 0.00 N ATOM 0 HA GLN A 36 6.087 -10.197 6.631 1.00 0.00 H new ATOM 0 HB2 GLN A 36 7.393 -7.728 7.776 1.00 0.00 H new ATOM 0 HB3 GLN A 36 6.005 -7.809 6.710 1.00 0.00 H new ATOM 0 HG2 GLN A 36 6.183 -8.716 9.612 1.00 0.00 H new ATOM 0 HG3 GLN A 36 5.110 -7.511 8.928 1.00 0.00 H new ATOM 0 HE21 GLN A 36 3.016 -8.241 8.510 1.00 0.00 H new ATOM 0 HE22 GLN A 36 2.588 -9.929 8.213 1.00 0.00 H new ATOM 571 N THR A 37 9.300 -9.404 6.361 1.00 0.00 N ATOM 572 CA THR A 37 10.351 -9.295 5.294 1.00 0.00 C ATOM 573 C THR A 37 10.008 -10.302 4.196 1.00 0.00 C ATOM 574 O THR A 37 9.748 -9.946 3.078 1.00 0.00 O ATOM 575 CB THR A 37 11.746 -9.603 5.846 1.00 0.00 C ATOM 576 OG1 THR A 37 11.638 -10.136 7.149 1.00 0.00 O ATOM 577 CG2 THR A 37 12.575 -8.319 5.884 1.00 0.00 C ATOM 0 H THR A 37 9.629 -9.349 7.325 1.00 0.00 H new ATOM 0 HA THR A 37 10.366 -8.276 4.908 1.00 0.00 H new ATOM 0 HB THR A 37 12.235 -10.332 5.200 1.00 0.00 H new ATOM 0 HG1 THR A 37 11.765 -11.107 7.117 1.00 0.00 H new ATOM 0 HG21 THR A 37 13.568 -8.538 6.277 1.00 0.00 H new ATOM 0 HG22 THR A 37 12.665 -7.914 4.876 1.00 0.00 H new ATOM 0 HG23 THR A 37 12.084 -7.588 6.526 1.00 0.00 H new ATOM 585 N ASP A 38 9.950 -11.554 4.528 1.00 0.00 N ATOM 586 CA ASP A 38 9.574 -12.575 3.514 1.00 0.00 C ATOM 587 C ASP A 38 8.045 -12.603 3.358 1.00 0.00 C ATOM 588 O ASP A 38 7.534 -12.219 2.336 1.00 0.00 O ATOM 589 CB ASP A 38 10.111 -13.919 3.975 1.00 0.00 C ATOM 590 CG ASP A 38 9.347 -15.060 3.297 1.00 0.00 C ATOM 591 OD1 ASP A 38 8.268 -15.384 3.763 1.00 0.00 O ATOM 592 OD2 ASP A 38 9.856 -15.591 2.323 1.00 0.00 O ATOM 0 H ASP A 38 10.147 -11.919 5.460 1.00 0.00 H new ATOM 0 HA ASP A 38 10.002 -12.336 2.540 1.00 0.00 H new ATOM 0 HB2 ASP A 38 11.173 -13.994 3.740 1.00 0.00 H new ATOM 0 HB3 ASP A 38 10.018 -14.003 5.058 1.00 0.00 H new ATOM 614 N PHE A 40 5.617 -10.672 3.930 1.00 0.00 N ATOM 615 CA PHE A 40 5.263 -9.437 3.185 1.00 0.00 C ATOM 616 C PHE A 40 5.576 -9.633 1.701 1.00 0.00 C ATOM 617 O PHE A 40 4.756 -9.378 0.859 1.00 0.00 O ATOM 618 CB PHE A 40 6.092 -8.275 3.735 1.00 0.00 C ATOM 619 CG PHE A 40 5.432 -6.974 3.424 1.00 0.00 C ATOM 620 CD1 PHE A 40 4.509 -6.453 4.325 1.00 0.00 C ATOM 621 CD2 PHE A 40 5.729 -6.297 2.236 1.00 0.00 C ATOM 622 CE1 PHE A 40 3.872 -5.242 4.041 1.00 0.00 C ATOM 623 CE2 PHE A 40 5.100 -5.088 1.950 1.00 0.00 C ATOM 624 CZ PHE A 40 4.170 -4.556 2.850 1.00 0.00 C ATOM 0 HA PHE A 40 4.201 -9.221 3.303 1.00 0.00 H new ATOM 0 HB2 PHE A 40 6.210 -8.382 4.813 1.00 0.00 H new ATOM 0 HB3 PHE A 40 7.092 -8.296 3.302 1.00 0.00 H new ATOM 0 HD1 PHE A 40 4.286 -6.982 5.240 1.00 0.00 H new ATOM 0 HD2 PHE A 40 6.445 -6.712 1.542 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.152 -4.834 4.735 1.00 0.00 H new ATOM 0 HE2 PHE A 40 5.330 -4.562 1.035 1.00 0.00 H new ATOM 0 HZ PHE A 40 3.681 -3.619 2.630 1.00 0.00 H new ATOM 634 N TRP A 41 6.762 -10.060 1.373 1.00 0.00 N ATOM 635 CA TRP A 41 7.116 -10.247 -0.061 1.00 0.00 C ATOM 636 C TRP A 41 6.593 -11.588 -0.628 1.00 0.00 C ATOM 637 O TRP A 41 5.742 -11.602 -1.494 1.00 0.00 O ATOM 638 CB TRP A 41 8.637 -10.200 -0.216 1.00 0.00 C ATOM 639 CG TRP A 41 9.204 -8.887 0.213 1.00 0.00 C ATOM 640 CD1 TRP A 41 10.302 -8.767 0.992 1.00 0.00 C ATOM 641 CD2 TRP A 41 8.765 -7.528 -0.093 1.00 0.00 C ATOM 642 NE1 TRP A 41 10.554 -7.426 1.209 1.00 0.00 N ATOM 643 CE2 TRP A 41 9.639 -6.622 0.557 1.00 0.00 C ATOM 644 CE3 TRP A 41 7.708 -6.992 -0.854 1.00 0.00 C ATOM 645 CZ2 TRP A 41 9.466 -5.241 0.457 1.00 0.00 C ATOM 646 CZ3 TRP A 41 7.536 -5.604 -0.956 1.00 0.00 C ATOM 647 CH2 TRP A 41 8.412 -4.732 -0.302 1.00 0.00 C ATOM 0 H TRP A 41 7.503 -10.288 2.036 1.00 0.00 H new ATOM 0 HA TRP A 41 6.642 -9.442 -0.622 1.00 0.00 H new ATOM 0 HB2 TRP A 41 9.086 -10.999 0.374 1.00 0.00 H new ATOM 0 HB3 TRP A 41 8.901 -10.386 -1.257 1.00 0.00 H new ATOM 0 HD1 TRP A 41 10.888 -9.587 1.382 1.00 0.00 H new ATOM 0 HE1 TRP A 41 11.322 -7.073 1.781 1.00 0.00 H new ATOM 0 HE3 TRP A 41 7.024 -7.655 -1.363 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 10.144 -4.570 0.964 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.722 -5.206 -1.543 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.273 -3.664 -0.385 1.00 0.00 H new ATOM 658 N SER A 42 7.131 -12.708 -0.199 1.00 0.00 N ATOM 659 CA SER A 42 6.696 -14.019 -0.763 1.00 0.00 C ATOM 660 C SER A 42 5.181 -14.145 -0.774 1.00 0.00 C ATOM 661 O SER A 42 4.581 -14.428 -1.791 1.00 0.00 O ATOM 662 CB SER A 42 7.316 -15.162 0.046 1.00 0.00 C ATOM 663 OG SER A 42 8.156 -15.931 -0.803 1.00 0.00 O ATOM 0 H SER A 42 7.853 -12.766 0.519 1.00 0.00 H new ATOM 0 HA SER A 42 7.041 -14.076 -1.796 1.00 0.00 H new ATOM 0 HB2 SER A 42 7.891 -14.762 0.882 1.00 0.00 H new ATOM 0 HB3 SER A 42 6.533 -15.791 0.469 1.00 0.00 H new ATOM 0 HG SER A 42 8.557 -16.663 -0.290 1.00 0.00 H new ATOM 669 N LYS A 43 4.558 -13.941 0.329 1.00 0.00 N ATOM 670 CA LYS A 43 3.078 -14.051 0.354 1.00 0.00 C ATOM 671 C LYS A 43 2.507 -12.980 -0.574 1.00 0.00 C ATOM 672 O LYS A 43 1.440 -13.131 -1.133 1.00 0.00 O ATOM 673 CB LYS A 43 2.558 -13.850 1.783 1.00 0.00 C ATOM 674 CG LYS A 43 1.085 -13.443 1.740 1.00 0.00 C ATOM 675 CD LYS A 43 0.390 -13.872 3.034 1.00 0.00 C ATOM 676 CE LYS A 43 -0.928 -14.571 2.696 1.00 0.00 C ATOM 677 NZ LYS A 43 -0.696 -16.039 2.578 1.00 0.00 N ATOM 0 H LYS A 43 4.998 -13.703 1.218 1.00 0.00 H new ATOM 0 HA LYS A 43 2.767 -15.040 0.018 1.00 0.00 H new ATOM 0 HB2 LYS A 43 2.675 -14.770 2.356 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.143 -13.082 2.289 1.00 0.00 H new ATOM 0 HG2 LYS A 43 1.000 -12.364 1.611 1.00 0.00 H new ATOM 0 HG3 LYS A 43 0.595 -13.906 0.883 1.00 0.00 H new ATOM 0 HD2 LYS A 43 1.035 -14.543 3.601 1.00 0.00 H new ATOM 0 HD3 LYS A 43 0.202 -13.003 3.664 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -1.668 -14.370 3.471 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -1.331 -14.179 1.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -1.592 -16.515 2.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -0.004 -16.222 1.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -0.330 -16.406 3.480 1.00 0.00 H new ATOM 691 N TYR A 44 3.221 -11.903 -0.751 1.00 0.00 N ATOM 692 CA TYR A 44 2.738 -10.831 -1.646 1.00 0.00 C ATOM 693 C TYR A 44 3.058 -11.206 -3.074 1.00 0.00 C ATOM 694 O TYR A 44 2.311 -11.932 -3.688 1.00 0.00 O ATOM 695 CB TYR A 44 3.419 -9.517 -1.266 1.00 0.00 C ATOM 696 CG TYR A 44 3.055 -8.400 -2.217 1.00 0.00 C ATOM 697 CD1 TYR A 44 1.711 -8.098 -2.530 1.00 0.00 C ATOM 698 CD2 TYR A 44 4.087 -7.634 -2.767 1.00 0.00 C ATOM 699 CE1 TYR A 44 1.428 -7.031 -3.394 1.00 0.00 C ATOM 700 CE2 TYR A 44 3.799 -6.578 -3.629 1.00 0.00 C ATOM 701 CZ TYR A 44 2.471 -6.273 -3.943 1.00 0.00 C ATOM 702 OH TYR A 44 2.189 -5.222 -4.791 1.00 0.00 O ATOM 0 H TYR A 44 4.123 -11.724 -0.309 1.00 0.00 H new ATOM 0 HA TYR A 44 1.660 -10.706 -1.546 1.00 0.00 H new ATOM 0 HB2 TYR A 44 3.132 -9.239 -0.252 1.00 0.00 H new ATOM 0 HB3 TYR A 44 4.500 -9.655 -1.265 1.00 0.00 H new ATOM 0 HD1 TYR A 44 0.908 -8.684 -2.107 1.00 0.00 H new ATOM 0 HD2 TYR A 44 5.114 -7.862 -2.522 1.00 0.00 H new ATOM 0 HE1 TYR A 44 0.403 -6.792 -3.637 1.00 0.00 H new ATOM 0 HE2 TYR A 44 4.602 -5.995 -4.055 1.00 0.00 H new ATOM 0 HH TYR A 44 3.026 -4.802 -5.081 1.00 0.00 H new ATOM 712 N LYS A 45 4.166 -10.723 -3.598 1.00 0.00 N ATOM 713 CA LYS A 45 4.545 -11.026 -5.024 1.00 0.00 C ATOM 714 C LYS A 45 3.257 -11.237 -5.815 1.00 0.00 C ATOM 715 O LYS A 45 3.141 -12.125 -6.636 1.00 0.00 O ATOM 716 CB LYS A 45 5.424 -12.283 -5.102 1.00 0.00 C ATOM 717 CG LYS A 45 4.978 -13.313 -4.063 1.00 0.00 C ATOM 718 CD LYS A 45 3.771 -14.091 -4.593 1.00 0.00 C ATOM 719 CE LYS A 45 4.215 -15.009 -5.733 1.00 0.00 C ATOM 720 NZ LYS A 45 4.036 -16.430 -5.322 1.00 0.00 N ATOM 0 H LYS A 45 4.827 -10.129 -3.098 1.00 0.00 H new ATOM 0 HA LYS A 45 5.119 -10.197 -5.438 1.00 0.00 H new ATOM 0 HB2 LYS A 45 5.363 -12.715 -6.101 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.467 -12.016 -4.933 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.796 -13.998 -3.842 1.00 0.00 H new ATOM 0 HG3 LYS A 45 4.719 -12.814 -3.129 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.324 -14.679 -3.792 1.00 0.00 H new ATOM 0 HD3 LYS A 45 3.006 -13.400 -4.946 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.631 -14.802 -6.630 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.259 -14.820 -5.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.337 -17.056 -6.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.611 -16.622 -4.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 3.034 -16.605 -5.105 1.00 0.00 H new ATOM 734 N ASP A 46 2.263 -10.449 -5.498 1.00 0.00 N ATOM 735 CA ASP A 46 0.936 -10.606 -6.138 1.00 0.00 C ATOM 736 C ASP A 46 0.454 -9.278 -6.710 1.00 0.00 C ATOM 737 O ASP A 46 -0.451 -9.247 -7.521 1.00 0.00 O ATOM 738 CB ASP A 46 -0.067 -11.054 -5.060 1.00 0.00 C ATOM 739 CG ASP A 46 -1.242 -11.775 -5.721 1.00 0.00 C ATOM 740 OD1 ASP A 46 -1.291 -11.791 -6.939 1.00 0.00 O ATOM 741 OD2 ASP A 46 -2.074 -12.297 -4.997 1.00 0.00 O ATOM 0 H ASP A 46 2.321 -9.695 -4.813 1.00 0.00 H new ATOM 0 HA ASP A 46 1.013 -11.336 -6.944 1.00 0.00 H new ATOM 0 HB2 ASP A 46 0.423 -11.715 -4.345 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -0.426 -10.190 -4.501 1.00 0.00 H new ATOM 746 N GLY A 47 1.001 -8.171 -6.274 1.00 0.00 N ATOM 747 CA GLY A 47 0.486 -6.869 -6.791 1.00 0.00 C ATOM 748 C GLY A 47 -1.029 -6.929 -6.638 1.00 0.00 C ATOM 749 O GLY A 47 -1.780 -6.695 -7.564 1.00 0.00 O ATOM 0 H GLY A 47 1.763 -8.112 -5.599 1.00 0.00 H new ATOM 0 HA2 GLY A 47 0.903 -6.033 -6.229 1.00 0.00 H new ATOM 0 HA3 GLY A 47 0.768 -6.724 -7.834 1.00 0.00 H new ATOM 753 N ASP A 48 -1.468 -7.303 -5.466 1.00 0.00 N ATOM 754 CA ASP A 48 -2.929 -7.457 -5.219 1.00 0.00 C ATOM 755 C ASP A 48 -3.403 -6.469 -4.141 1.00 0.00 C ATOM 756 O ASP A 48 -3.003 -5.323 -4.123 1.00 0.00 O ATOM 757 CB ASP A 48 -3.212 -8.906 -4.773 1.00 0.00 C ATOM 758 CG ASP A 48 -4.674 -9.260 -5.068 1.00 0.00 C ATOM 759 OD1 ASP A 48 -5.471 -8.344 -5.193 1.00 0.00 O ATOM 760 OD2 ASP A 48 -4.970 -10.439 -5.161 1.00 0.00 O ATOM 0 H ASP A 48 -0.872 -7.510 -4.664 1.00 0.00 H new ATOM 0 HA ASP A 48 -3.474 -7.241 -6.138 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -2.548 -9.594 -5.296 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -3.009 -9.015 -3.708 1.00 0.00 H new ATOM 765 N GLN A 49 -4.250 -6.927 -3.248 1.00 0.00 N ATOM 766 CA GLN A 49 -4.800 -6.075 -2.147 1.00 0.00 C ATOM 767 C GLN A 49 -4.758 -4.587 -2.514 1.00 0.00 C ATOM 768 O GLN A 49 -3.881 -3.857 -2.107 1.00 0.00 O ATOM 769 CB GLN A 49 -4.018 -6.390 -0.879 1.00 0.00 C ATOM 770 CG GLN A 49 -3.933 -7.915 -0.805 1.00 0.00 C ATOM 771 CD GLN A 49 -3.967 -8.412 0.630 1.00 0.00 C ATOM 772 OE1 GLN A 49 -3.208 -7.967 1.458 1.00 0.00 O ATOM 773 NE2 GLN A 49 -4.823 -9.344 0.948 1.00 0.00 N ATOM 0 H GLN A 49 -4.592 -7.888 -3.239 1.00 0.00 H new ATOM 0 HA GLN A 49 -5.854 -6.301 -1.982 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -3.024 -5.945 -0.913 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.519 -5.984 -0.000 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.762 -8.353 -1.361 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -3.014 -8.252 -1.285 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -5.460 -9.714 0.242 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -4.855 -9.703 1.902 1.00 0.00 H new ATOM 782 N CYS A 50 -5.733 -4.173 -3.299 1.00 0.00 N ATOM 783 CA CYS A 50 -5.872 -2.762 -3.775 1.00 0.00 C ATOM 784 C CYS A 50 -5.641 -2.725 -5.289 1.00 0.00 C ATOM 785 O CYS A 50 -6.199 -1.908 -5.993 1.00 0.00 O ATOM 786 CB CYS A 50 -4.880 -1.835 -3.087 1.00 0.00 C ATOM 787 SG CYS A 50 -5.153 -0.140 -3.674 1.00 0.00 S ATOM 0 H CYS A 50 -6.469 -4.791 -3.641 1.00 0.00 H new ATOM 0 HA CYS A 50 -6.876 -2.414 -3.531 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -5.006 -1.884 -2.005 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -3.859 -2.149 -3.303 1.00 0.00 H new ATOM 792 N GLU A 51 -4.823 -3.612 -5.793 1.00 0.00 N ATOM 793 CA GLU A 51 -4.553 -3.639 -7.263 1.00 0.00 C ATOM 794 C GLU A 51 -5.853 -3.915 -8.030 1.00 0.00 C ATOM 795 O GLU A 51 -6.220 -3.179 -8.925 1.00 0.00 O ATOM 796 CB GLU A 51 -3.536 -4.741 -7.575 1.00 0.00 C ATOM 797 CG GLU A 51 -3.461 -4.952 -9.090 1.00 0.00 C ATOM 798 CD GLU A 51 -4.053 -6.317 -9.450 1.00 0.00 C ATOM 799 OE1 GLU A 51 -4.557 -6.978 -8.557 1.00 0.00 O ATOM 800 OE2 GLU A 51 -3.992 -6.678 -10.615 1.00 0.00 O ATOM 0 H GLU A 51 -4.329 -4.320 -5.250 1.00 0.00 H new ATOM 0 HA GLU A 51 -4.154 -2.672 -7.570 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -2.555 -4.466 -7.186 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -3.826 -5.669 -7.082 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -4.006 -4.161 -9.605 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -2.425 -4.894 -9.424 1.00 0.00 H new ATOM 807 N GLY A 52 -6.554 -4.967 -7.690 1.00 0.00 N ATOM 808 CA GLY A 52 -7.827 -5.284 -8.403 1.00 0.00 C ATOM 809 C GLY A 52 -8.831 -4.140 -8.219 1.00 0.00 C ATOM 810 O GLY A 52 -9.864 -4.105 -8.858 1.00 0.00 O ATOM 0 H GLY A 52 -6.299 -5.620 -6.949 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -7.630 -5.439 -9.464 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -8.247 -6.213 -8.018 1.00 0.00 H new ATOM 814 N HIS A 53 -8.532 -3.203 -7.355 1.00 0.00 N ATOM 815 CA HIS A 53 -9.449 -2.056 -7.127 1.00 0.00 C ATOM 816 C HIS A 53 -10.585 -2.466 -6.179 1.00 0.00 C ATOM 817 O HIS A 53 -11.745 -2.284 -6.490 1.00 0.00 O ATOM 818 CB HIS A 53 -10.025 -1.604 -8.462 1.00 0.00 C ATOM 819 CG HIS A 53 -10.437 -0.160 -8.376 1.00 0.00 C ATOM 820 ND1 HIS A 53 -10.525 0.513 -7.168 1.00 0.00 N ATOM 821 CD2 HIS A 53 -10.774 0.757 -9.341 1.00 0.00 C ATOM 822 CE1 HIS A 53 -10.900 1.778 -7.434 1.00 0.00 C ATOM 823 NE2 HIS A 53 -11.066 1.980 -8.744 1.00 0.00 N ATOM 0 H HIS A 53 -7.680 -3.188 -6.794 1.00 0.00 H new ATOM 0 HA HIS A 53 -8.895 -1.236 -6.671 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -9.284 -1.734 -9.251 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -10.883 -2.222 -8.726 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -10.807 0.559 -10.402 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -11.049 2.537 -6.680 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -11.346 2.844 -9.207 1.00 0.00 H new ATOM 831 N PRO A 54 -10.211 -2.990 -5.036 1.00 0.00 N ATOM 832 CA PRO A 54 -11.178 -3.416 -4.006 1.00 0.00 C ATOM 833 C PRO A 54 -12.053 -2.232 -3.599 1.00 0.00 C ATOM 834 O PRO A 54 -13.232 -2.366 -3.337 1.00 0.00 O ATOM 835 CB PRO A 54 -10.310 -3.854 -2.814 1.00 0.00 C ATOM 836 CG PRO A 54 -8.827 -3.669 -3.216 1.00 0.00 C ATOM 837 CD PRO A 54 -8.797 -3.197 -4.678 1.00 0.00 C ATOM 0 HA PRO A 54 -11.837 -4.210 -4.356 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -10.544 -3.258 -1.932 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -10.510 -4.895 -2.558 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -8.343 -2.938 -2.568 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -8.280 -4.605 -3.105 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -8.223 -2.276 -4.785 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -8.330 -3.940 -5.324 1.00 0.00 H new ATOM 845 N CYS A 55 -11.460 -1.080 -3.523 1.00 0.00 N ATOM 846 CA CYS A 55 -12.207 0.140 -3.107 1.00 0.00 C ATOM 847 C CYS A 55 -12.674 0.911 -4.345 1.00 0.00 C ATOM 848 O CYS A 55 -12.348 0.563 -5.462 1.00 0.00 O ATOM 849 CB CYS A 55 -11.279 1.021 -2.265 1.00 0.00 C ATOM 850 SG CYS A 55 -10.082 -0.028 -1.395 1.00 0.00 S ATOM 0 H CYS A 55 -10.474 -0.926 -3.734 1.00 0.00 H new ATOM 0 HA CYS A 55 -13.081 -0.143 -2.521 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -10.758 1.734 -2.903 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -11.861 1.600 -1.548 1.00 0.00 H new ATOM 855 N LEU A 56 -13.446 1.952 -4.159 1.00 0.00 N ATOM 856 CA LEU A 56 -13.937 2.732 -5.326 1.00 0.00 C ATOM 857 C LEU A 56 -14.133 4.197 -4.940 1.00 0.00 C ATOM 858 O LEU A 56 -13.817 4.621 -3.848 1.00 0.00 O ATOM 859 CB LEU A 56 -15.285 2.175 -5.774 1.00 0.00 C ATOM 860 CG LEU A 56 -15.134 1.089 -6.842 1.00 0.00 C ATOM 861 CD1 LEU A 56 -16.464 0.957 -7.582 1.00 0.00 C ATOM 862 CD2 LEU A 56 -14.043 1.468 -7.848 1.00 0.00 C ATOM 0 H LEU A 56 -13.755 2.292 -3.248 1.00 0.00 H new ATOM 0 HA LEU A 56 -13.202 2.657 -6.128 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -15.811 1.764 -4.912 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -15.899 2.986 -6.166 1.00 0.00 H new ATOM 0 HG LEU A 56 -14.857 0.150 -6.364 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -16.379 0.187 -8.349 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -17.247 0.681 -6.876 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -16.716 1.909 -8.050 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -13.952 0.683 -8.599 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -14.307 2.407 -8.335 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -13.093 1.585 -7.327 1.00 0.00 H new ATOM 874 N ASN A 57 -14.662 4.962 -5.852 1.00 0.00 N ATOM 875 CA ASN A 57 -14.897 6.410 -5.605 1.00 0.00 C ATOM 876 C ASN A 57 -13.666 7.033 -4.957 1.00 0.00 C ATOM 877 O ASN A 57 -13.717 7.562 -3.868 1.00 0.00 O ATOM 878 CB ASN A 57 -16.131 6.622 -4.719 1.00 0.00 C ATOM 879 CG ASN A 57 -17.411 6.457 -5.547 1.00 0.00 C ATOM 880 OD1 ASN A 57 -17.453 5.582 -6.508 1.00 0.00 O flip ATOM 881 ND2 ASN A 57 -18.383 7.147 -5.321 1.00 0.00 N flip ATOM 0 H ASN A 57 -14.947 4.638 -6.776 1.00 0.00 H new ATOM 0 HA ASN A 57 -15.081 6.898 -6.562 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -16.126 5.906 -3.898 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -16.102 7.617 -4.275 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -18.356 7.835 -4.569 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -19.227 7.039 -5.883 1.00 0.00 H new ATOM 888 N GLN A 58 -12.566 7.010 -5.652 1.00 0.00 N ATOM 889 CA GLN A 58 -11.333 7.650 -5.124 1.00 0.00 C ATOM 890 C GLN A 58 -11.058 7.191 -3.695 1.00 0.00 C ATOM 891 O GLN A 58 -10.452 7.896 -2.913 1.00 0.00 O ATOM 892 CB GLN A 58 -11.538 9.166 -5.136 1.00 0.00 C ATOM 893 CG GLN A 58 -12.488 9.556 -6.281 1.00 0.00 C ATOM 894 CD GLN A 58 -11.775 9.369 -7.621 1.00 0.00 C ATOM 895 OE1 GLN A 58 -11.434 8.263 -7.992 1.00 0.00 O ATOM 896 NE2 GLN A 58 -11.533 10.410 -8.370 1.00 0.00 N ATOM 0 H GLN A 58 -12.468 6.573 -6.568 1.00 0.00 H new ATOM 0 HA GLN A 58 -10.483 7.369 -5.746 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -11.951 9.494 -4.182 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -10.580 9.671 -5.259 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -13.388 8.941 -6.247 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -12.805 10.593 -6.167 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -11.819 11.339 -8.060 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -11.058 10.295 -9.265 1.00 0.00 H new ATOM 905 N GLY A 59 -11.485 6.017 -3.347 1.00 0.00 N ATOM 906 CA GLY A 59 -11.232 5.521 -1.966 1.00 0.00 C ATOM 907 C GLY A 59 -9.726 5.333 -1.772 1.00 0.00 C ATOM 908 O GLY A 59 -9.055 4.752 -2.601 1.00 0.00 O ATOM 0 H GLY A 59 -11.997 5.377 -3.954 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -11.620 6.230 -1.234 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -11.753 4.578 -1.803 1.00 0.00 H new ATOM 912 N HIS A 60 -9.187 5.814 -0.685 1.00 0.00 N ATOM 913 CA HIS A 60 -7.725 5.648 -0.453 1.00 0.00 C ATOM 914 C HIS A 60 -7.478 4.228 0.050 1.00 0.00 C ATOM 915 O HIS A 60 -8.215 3.719 0.870 1.00 0.00 O ATOM 916 CB HIS A 60 -7.250 6.661 0.591 1.00 0.00 C ATOM 917 CG HIS A 60 -5.749 6.753 0.555 1.00 0.00 C ATOM 918 ND1 HIS A 60 -5.063 7.224 -0.554 1.00 0.00 N ATOM 919 CD2 HIS A 60 -4.789 6.437 1.484 1.00 0.00 C ATOM 920 CE1 HIS A 60 -3.749 7.180 -0.266 1.00 0.00 C ATOM 921 NE2 HIS A 60 -3.527 6.707 0.964 1.00 0.00 N ATOM 0 H HIS A 60 -9.692 6.312 0.048 1.00 0.00 H new ATOM 0 HA HIS A 60 -7.174 5.817 -1.378 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -7.690 7.638 0.391 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -7.583 6.359 1.584 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -4.984 6.039 2.469 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -2.969 7.489 -0.946 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -2.626 6.573 1.423 1.00 0.00 H new ATOM 929 N CYS A 61 -6.472 3.565 -0.452 1.00 0.00 N ATOM 930 CA CYS A 61 -6.232 2.166 -0.005 1.00 0.00 C ATOM 931 C CYS A 61 -4.848 2.013 0.625 1.00 0.00 C ATOM 932 O CYS A 61 -3.897 2.674 0.259 1.00 0.00 O ATOM 933 CB CYS A 61 -6.362 1.215 -1.216 1.00 0.00 C ATOM 934 SG CYS A 61 -4.766 1.039 -2.077 1.00 0.00 S ATOM 0 H CYS A 61 -5.815 3.926 -1.143 1.00 0.00 H new ATOM 0 HA CYS A 61 -6.975 1.913 0.751 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -6.709 0.238 -0.881 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -7.112 1.600 -1.907 1.00 0.00 H new ATOM 939 N LYS A 62 -4.736 1.092 1.534 1.00 0.00 N ATOM 940 CA LYS A 62 -3.433 0.802 2.172 1.00 0.00 C ATOM 941 C LYS A 62 -3.193 -0.684 1.942 1.00 0.00 C ATOM 942 O LYS A 62 -3.744 -1.526 2.623 1.00 0.00 O ATOM 943 CB LYS A 62 -3.502 1.115 3.665 1.00 0.00 C ATOM 944 CG LYS A 62 -4.301 2.406 3.868 1.00 0.00 C ATOM 945 CD LYS A 62 -4.664 2.566 5.346 1.00 0.00 C ATOM 946 CE LYS A 62 -4.606 4.047 5.726 1.00 0.00 C ATOM 947 NZ LYS A 62 -5.514 4.826 4.837 1.00 0.00 N ATOM 0 H LYS A 62 -5.510 0.517 1.867 1.00 0.00 H new ATOM 0 HA LYS A 62 -2.626 1.406 1.757 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -3.975 0.292 4.201 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -2.497 1.226 4.073 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -3.716 3.263 3.533 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -5.207 2.382 3.262 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -5.663 2.170 5.531 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -3.974 1.993 5.965 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -4.900 4.178 6.767 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -3.585 4.417 5.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -4.975 5.580 4.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -5.925 4.194 4.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -6.276 5.249 5.404 1.00 0.00 H new ATOM 974 N GLY A 64 -1.253 -4.409 1.549 1.00 0.00 N ATOM 975 CA GLY A 64 -0.340 -5.198 2.411 1.00 0.00 C ATOM 976 C GLY A 64 -0.921 -6.603 2.508 1.00 0.00 C ATOM 977 O GLY A 64 -2.007 -6.774 3.020 1.00 0.00 O ATOM 0 HA2 GLY A 64 0.664 -5.224 1.987 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -0.257 -4.746 3.399 1.00 0.00 H new ATOM 981 N ILE A 65 -0.239 -7.599 1.981 1.00 0.00 N ATOM 982 CA ILE A 65 -0.802 -8.987 2.014 1.00 0.00 C ATOM 983 C ILE A 65 -1.573 -9.208 3.315 1.00 0.00 C ATOM 984 O ILE A 65 -1.357 -8.537 4.306 1.00 0.00 O ATOM 985 CB ILE A 65 0.290 -10.042 1.851 1.00 0.00 C ATOM 986 CG1 ILE A 65 1.389 -9.859 2.918 1.00 0.00 C ATOM 987 CG2 ILE A 65 0.880 -9.930 0.439 1.00 0.00 C ATOM 988 CD1 ILE A 65 0.827 -10.265 4.284 1.00 0.00 C ATOM 0 H ILE A 65 0.674 -7.510 1.534 1.00 0.00 H new ATOM 0 HA ILE A 65 -1.486 -9.093 1.172 1.00 0.00 H new ATOM 0 HB ILE A 65 -0.139 -11.034 1.988 1.00 0.00 H new ATOM 0 HG12 ILE A 65 2.259 -10.468 2.672 1.00 0.00 H new ATOM 0 HG13 ILE A 65 1.723 -8.822 2.941 1.00 0.00 H new ATOM 0 HG21 ILE A 65 1.661 -10.679 0.311 1.00 0.00 H new ATOM 0 HG22 ILE A 65 0.094 -10.096 -0.298 1.00 0.00 H new ATOM 0 HG23 ILE A 65 1.304 -8.936 0.300 1.00 0.00 H new ATOM 0 HD11 ILE A 65 1.596 -10.139 5.046 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -0.030 -9.636 4.526 1.00 0.00 H new ATOM 0 HD13 ILE A 65 0.514 -11.309 4.253 1.00 0.00 H new ATOM 1000 N GLY A 66 -2.516 -10.098 3.296 1.00 0.00 N ATOM 1001 CA GLY A 66 -3.366 -10.309 4.493 1.00 0.00 C ATOM 1002 C GLY A 66 -4.682 -9.619 4.151 1.00 0.00 C ATOM 1003 O GLY A 66 -5.760 -10.155 4.314 1.00 0.00 O ATOM 0 H GLY A 66 -2.737 -10.693 2.498 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -3.514 -11.370 4.693 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -2.911 -9.877 5.384 1.00 0.00 H new ATOM 1007 N ASP A 67 -4.554 -8.437 3.599 1.00 0.00 N ATOM 1008 CA ASP A 67 -5.726 -7.646 3.127 1.00 0.00 C ATOM 1009 C ASP A 67 -5.245 -6.244 2.729 1.00 0.00 C ATOM 1010 O ASP A 67 -4.114 -6.050 2.332 1.00 0.00 O ATOM 1011 CB ASP A 67 -6.812 -7.544 4.202 1.00 0.00 C ATOM 1012 CG ASP A 67 -6.410 -6.508 5.255 1.00 0.00 C ATOM 1013 OD1 ASP A 67 -5.233 -6.438 5.569 1.00 0.00 O ATOM 1014 OD2 ASP A 67 -7.287 -5.804 5.730 1.00 0.00 O ATOM 0 H ASP A 67 -3.656 -7.977 3.453 1.00 0.00 H new ATOM 0 HA ASP A 67 -6.167 -8.154 2.269 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -7.761 -7.262 3.746 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -6.961 -8.515 4.674 1.00 0.00 H new ATOM 1019 N TYR A 68 -6.096 -5.271 2.821 1.00 0.00 N ATOM 1020 CA TYR A 68 -5.707 -3.884 2.439 1.00 0.00 C ATOM 1021 C TYR A 68 -6.673 -2.930 3.144 1.00 0.00 C ATOM 1022 O TYR A 68 -7.859 -2.941 2.880 1.00 0.00 O ATOM 1023 CB TYR A 68 -5.868 -3.739 0.930 1.00 0.00 C ATOM 1024 CG TYR A 68 -7.206 -4.328 0.570 1.00 0.00 C ATOM 1025 CD1 TYR A 68 -7.339 -5.721 0.502 1.00 0.00 C ATOM 1026 CD2 TYR A 68 -8.324 -3.500 0.355 1.00 0.00 C ATOM 1027 CE1 TYR A 68 -8.580 -6.292 0.219 1.00 0.00 C ATOM 1028 CE2 TYR A 68 -9.569 -4.078 0.076 1.00 0.00 C ATOM 1029 CZ TYR A 68 -9.697 -5.473 0.010 1.00 0.00 C ATOM 1030 OH TYR A 68 -10.925 -6.040 -0.264 1.00 0.00 O ATOM 0 H TYR A 68 -7.057 -5.373 3.148 1.00 0.00 H new ATOM 0 HA TYR A 68 -4.677 -3.665 2.720 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -5.817 -2.691 0.636 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -5.065 -4.257 0.405 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -6.480 -6.354 0.669 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -8.222 -2.426 0.405 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -8.680 -7.366 0.161 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -10.431 -3.449 -0.088 1.00 0.00 H new ATOM 0 HH TYR A 68 -11.593 -5.333 -0.381 1.00 0.00 H new ATOM 1040 N THR A 69 -6.201 -2.118 4.046 1.00 0.00 N ATOM 1041 CA THR A 69 -7.128 -1.202 4.756 1.00 0.00 C ATOM 1042 C THR A 69 -7.433 0.000 3.868 1.00 0.00 C ATOM 1043 O THR A 69 -6.564 0.791 3.561 1.00 0.00 O ATOM 1044 CB THR A 69 -6.480 -0.733 6.054 1.00 0.00 C ATOM 1045 OG1 THR A 69 -5.273 -0.047 5.764 1.00 0.00 O ATOM 1046 CG2 THR A 69 -6.185 -1.941 6.943 1.00 0.00 C ATOM 0 H THR A 69 -5.221 -2.050 4.320 1.00 0.00 H new ATOM 0 HA THR A 69 -8.057 -1.725 4.985 1.00 0.00 H new ATOM 0 HB THR A 69 -7.160 -0.059 6.575 1.00 0.00 H new ATOM 0 HG1 THR A 69 -4.708 -0.026 6.565 1.00 0.00 H new ATOM 0 HG21 THR A 69 -5.722 -1.605 7.871 1.00 0.00 H new ATOM 0 HG22 THR A 69 -7.115 -2.462 7.170 1.00 0.00 H new ATOM 0 HG23 THR A 69 -5.507 -2.618 6.423 1.00 0.00 H new ATOM 1054 N CYS A 70 -8.661 0.152 3.456 1.00 0.00 N ATOM 1055 CA CYS A 70 -9.008 1.297 2.601 1.00 0.00 C ATOM 1056 C CYS A 70 -9.724 2.350 3.436 1.00 0.00 C ATOM 1057 O CYS A 70 -9.832 2.251 4.642 1.00 0.00 O ATOM 1058 CB CYS A 70 -9.936 0.854 1.478 1.00 0.00 C ATOM 1059 SG CYS A 70 -9.164 1.219 -0.113 1.00 0.00 S ATOM 0 H CYS A 70 -9.434 -0.474 3.681 1.00 0.00 H new ATOM 0 HA CYS A 70 -8.092 1.707 2.175 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -10.141 -0.214 1.560 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -10.893 1.369 1.557 1.00 0.00 H new ATOM 1064 N THR A 71 -10.221 3.348 2.786 1.00 0.00 N ATOM 1065 CA THR A 71 -10.959 4.435 3.502 1.00 0.00 C ATOM 1066 C THR A 71 -11.806 5.226 2.500 1.00 0.00 C ATOM 1067 O THR A 71 -11.322 5.643 1.467 1.00 0.00 O ATOM 1068 CB THR A 71 -9.956 5.377 4.172 1.00 0.00 C ATOM 1069 OG1 THR A 71 -8.962 4.616 4.842 1.00 0.00 O ATOM 1070 CG2 THR A 71 -10.685 6.265 5.173 1.00 0.00 C ATOM 0 H THR A 71 -10.153 3.470 1.776 1.00 0.00 H new ATOM 0 HA THR A 71 -11.608 3.994 4.259 1.00 0.00 H new ATOM 0 HB THR A 71 -9.481 6.000 3.415 1.00 0.00 H new ATOM 0 HG1 THR A 71 -9.349 3.769 5.147 1.00 0.00 H new ATOM 0 HG21 THR A 71 -9.972 6.936 5.651 1.00 0.00 H new ATOM 0 HG22 THR A 71 -11.444 6.851 4.654 1.00 0.00 H new ATOM 0 HG23 THR A 71 -11.162 5.643 5.931 1.00 0.00 H new ATOM 1078 N CYS A 72 -13.059 5.455 2.793 1.00 0.00 N ATOM 1079 CA CYS A 72 -13.903 6.239 1.845 1.00 0.00 C ATOM 1080 C CYS A 72 -13.642 7.739 2.081 1.00 0.00 C ATOM 1081 O CYS A 72 -13.905 8.259 3.147 1.00 0.00 O ATOM 1082 CB CYS A 72 -15.385 5.930 2.085 1.00 0.00 C ATOM 1083 SG CYS A 72 -15.769 4.238 1.553 1.00 0.00 S ATOM 0 H CYS A 72 -13.531 5.136 3.639 1.00 0.00 H new ATOM 0 HA CYS A 72 -13.651 5.971 0.819 1.00 0.00 H new ATOM 0 HB2 CYS A 72 -15.622 6.049 3.142 1.00 0.00 H new ATOM 0 HB3 CYS A 72 -16.005 6.640 1.538 1.00 0.00 H new ATOM 1088 N ALA A 73 -13.112 8.432 1.105 1.00 0.00 N ATOM 1089 CA ALA A 73 -12.815 9.887 1.278 1.00 0.00 C ATOM 1090 C ALA A 73 -13.965 10.609 1.974 1.00 0.00 C ATOM 1091 O ALA A 73 -15.031 10.062 2.177 1.00 0.00 O ATOM 1092 CB ALA A 73 -12.625 10.529 -0.087 1.00 0.00 C ATOM 0 H ALA A 73 -12.871 8.050 0.190 1.00 0.00 H new ATOM 0 HA ALA A 73 -11.914 9.972 1.885 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -12.408 11.590 0.037 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -11.795 10.047 -0.603 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -13.535 10.411 -0.675 1.00 0.00 H new ATOM 1098 N GLU A 74 -13.757 11.857 2.315 1.00 0.00 N ATOM 1099 CA GLU A 74 -14.812 12.639 2.960 1.00 0.00 C ATOM 1100 C GLU A 74 -15.844 12.995 1.927 1.00 0.00 C ATOM 1101 O GLU A 74 -15.700 13.884 1.112 1.00 0.00 O ATOM 1102 CB GLU A 74 -14.212 13.867 3.563 1.00 0.00 C ATOM 1103 CG GLU A 74 -14.974 14.226 4.824 1.00 0.00 C ATOM 1104 CD GLU A 74 -15.509 15.656 4.720 1.00 0.00 C ATOM 1105 OE1 GLU A 74 -14.895 16.448 4.025 1.00 0.00 O ATOM 1106 OE2 GLU A 74 -16.525 15.933 5.336 1.00 0.00 O ATOM 0 H GLU A 74 -12.882 12.359 2.164 1.00 0.00 H new ATOM 0 HA GLU A 74 -15.290 12.065 3.754 1.00 0.00 H new ATOM 0 HB2 GLU A 74 -13.161 13.696 3.795 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -14.252 14.692 2.852 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -15.799 13.529 4.971 1.00 0.00 H new ATOM 0 HG3 GLU A 74 -14.321 14.135 5.692 1.00 0.00 H new ATOM 1113 N GLY A 75 -16.862 12.248 1.974 1.00 0.00 N ATOM 1114 CA GLY A 75 -17.994 12.392 1.022 1.00 0.00 C ATOM 1115 C GLY A 75 -18.123 11.097 0.246 1.00 0.00 C ATOM 1116 O GLY A 75 -18.530 11.077 -0.899 1.00 0.00 O ATOM 0 H GLY A 75 -16.984 11.501 2.657 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -18.918 12.608 1.559 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -17.817 13.227 0.343 1.00 0.00 H new ATOM 1120 N PHE A 76 -17.740 10.019 0.854 1.00 0.00 N ATOM 1121 CA PHE A 76 -17.794 8.721 0.159 1.00 0.00 C ATOM 1122 C PHE A 76 -18.546 7.693 1.008 1.00 0.00 C ATOM 1123 O PHE A 76 -18.525 7.739 2.222 1.00 0.00 O ATOM 1124 CB PHE A 76 -16.362 8.285 -0.076 1.00 0.00 C ATOM 1125 CG PHE A 76 -15.777 9.237 -1.076 1.00 0.00 C ATOM 1126 CD1 PHE A 76 -15.558 10.574 -0.728 1.00 0.00 C ATOM 1127 CD2 PHE A 76 -15.490 8.789 -2.354 1.00 0.00 C ATOM 1128 CE1 PHE A 76 -15.042 11.465 -1.675 1.00 0.00 C ATOM 1129 CE2 PHE A 76 -14.969 9.676 -3.307 1.00 0.00 C ATOM 1130 CZ PHE A 76 -14.747 11.016 -2.967 1.00 0.00 C ATOM 0 H PHE A 76 -17.389 9.984 1.811 1.00 0.00 H new ATOM 0 HA PHE A 76 -18.327 8.806 -0.788 1.00 0.00 H new ATOM 0 HB2 PHE A 76 -15.794 8.305 0.854 1.00 0.00 H new ATOM 0 HB3 PHE A 76 -16.326 7.262 -0.450 1.00 0.00 H new ATOM 0 HD1 PHE A 76 -15.787 10.918 0.270 1.00 0.00 H new ATOM 0 HD2 PHE A 76 -15.667 7.757 -2.617 1.00 0.00 H new ATOM 0 HE1 PHE A 76 -14.872 12.498 -1.409 1.00 0.00 H new ATOM 0 HE2 PHE A 76 -14.739 9.326 -4.302 1.00 0.00 H new ATOM 0 HZ PHE A 76 -14.349 11.702 -3.700 1.00 0.00 H new ATOM 1140 N GLU A 77 -19.215 6.767 0.377 1.00 0.00 N ATOM 1141 CA GLU A 77 -19.977 5.735 1.150 1.00 0.00 C ATOM 1142 C GLU A 77 -20.096 4.440 0.343 1.00 0.00 C ATOM 1143 O GLU A 77 -19.845 4.407 -0.846 1.00 0.00 O ATOM 1144 CB GLU A 77 -21.385 6.246 1.455 1.00 0.00 C ATOM 1145 CG GLU A 77 -21.568 6.367 2.970 1.00 0.00 C ATOM 1146 CD GLU A 77 -23.030 6.095 3.326 1.00 0.00 C ATOM 1147 OE1 GLU A 77 -23.387 4.933 3.430 1.00 0.00 O ATOM 1148 OE2 GLU A 77 -23.769 7.052 3.487 1.00 0.00 O ATOM 0 H GLU A 77 -19.269 6.677 -0.638 1.00 0.00 H new ATOM 0 HA GLU A 77 -19.438 5.540 2.077 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -21.542 7.215 0.981 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -22.128 5.564 1.042 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -20.919 5.658 3.484 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -21.280 7.364 3.304 1.00 0.00 H new ATOM 1155 N GLY A 78 -20.493 3.374 0.986 1.00 0.00 N ATOM 1156 CA GLY A 78 -20.643 2.076 0.270 1.00 0.00 C ATOM 1157 C GLY A 78 -19.540 1.117 0.717 1.00 0.00 C ATOM 1158 O GLY A 78 -18.554 1.521 1.301 1.00 0.00 O ATOM 0 H GLY A 78 -20.720 3.348 1.980 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -21.622 1.644 0.479 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -20.588 2.234 -0.807 1.00 0.00 H new ATOM 1162 N LYS A 79 -19.692 -0.150 0.448 1.00 0.00 N ATOM 1163 CA LYS A 79 -18.656 -1.123 0.848 1.00 0.00 C ATOM 1164 C LYS A 79 -17.329 -0.725 0.218 1.00 0.00 C ATOM 1165 O LYS A 79 -16.267 -0.908 0.780 1.00 0.00 O ATOM 1166 CB LYS A 79 -19.075 -2.498 0.358 1.00 0.00 C ATOM 1167 CG LYS A 79 -18.612 -3.537 1.360 1.00 0.00 C ATOM 1168 CD LYS A 79 -19.792 -3.978 2.228 1.00 0.00 C ATOM 1169 CE LYS A 79 -19.278 -4.833 3.388 1.00 0.00 C ATOM 1170 NZ LYS A 79 -20.405 -5.616 3.970 1.00 0.00 N ATOM 0 H LYS A 79 -20.497 -0.549 -0.035 1.00 0.00 H new ATOM 0 HA LYS A 79 -18.542 -1.139 1.932 1.00 0.00 H new ATOM 0 HB2 LYS A 79 -20.158 -2.543 0.241 1.00 0.00 H new ATOM 0 HB3 LYS A 79 -18.640 -2.698 -0.621 1.00 0.00 H new ATOM 0 HG2 LYS A 79 -18.190 -4.396 0.839 1.00 0.00 H new ATOM 0 HG3 LYS A 79 -17.821 -3.125 1.987 1.00 0.00 H new ATOM 0 HD2 LYS A 79 -20.322 -3.106 2.611 1.00 0.00 H new ATOM 0 HD3 LYS A 79 -20.505 -4.547 1.631 1.00 0.00 H new ATOM 0 HE2 LYS A 79 -18.496 -5.507 3.038 1.00 0.00 H new ATOM 0 HE3 LYS A 79 -18.831 -4.197 4.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 -20.054 -6.196 4.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 -21.137 -4.964 4.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 -20.812 -6.234 3.239 1.00 0.00 H new ATOM 1184 N ASN A 80 -17.403 -0.174 -0.947 1.00 0.00 N ATOM 1185 CA ASN A 80 -16.182 0.268 -1.667 1.00 0.00 C ATOM 1186 C ASN A 80 -16.301 1.765 -1.958 1.00 0.00 C ATOM 1187 O ASN A 80 -15.765 2.263 -2.925 1.00 0.00 O ATOM 1188 CB ASN A 80 -16.081 -0.493 -2.992 1.00 0.00 C ATOM 1189 CG ASN A 80 -16.716 -1.877 -2.847 1.00 0.00 C ATOM 1190 OD1 ASN A 80 -16.681 -2.467 -1.786 1.00 0.00 O ATOM 1191 ND2 ASN A 80 -17.301 -2.424 -3.877 1.00 0.00 N ATOM 0 H ASN A 80 -18.276 -0.005 -1.447 1.00 0.00 H new ATOM 0 HA ASN A 80 -15.297 0.073 -1.062 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -16.583 0.066 -3.782 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -15.036 -0.592 -3.286 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -17.728 -3.346 -3.791 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -17.331 -1.929 -4.769 1.00 0.00 H new ATOM 1198 N CYS A 81 -17.025 2.484 -1.145 1.00 0.00 N ATOM 1199 CA CYS A 81 -17.199 3.938 -1.406 1.00 0.00 C ATOM 1200 C CYS A 81 -17.921 4.099 -2.751 1.00 0.00 C ATOM 1201 O CYS A 81 -17.955 5.164 -3.330 1.00 0.00 O ATOM 1202 CB CYS A 81 -15.829 4.621 -1.473 1.00 0.00 C ATOM 1203 SG CYS A 81 -14.744 3.974 -0.171 1.00 0.00 S ATOM 0 H CYS A 81 -17.501 2.129 -0.316 1.00 0.00 H new ATOM 0 HA CYS A 81 -17.780 4.397 -0.606 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -15.377 4.452 -2.451 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -15.945 5.699 -1.358 1.00 0.00 H new ATOM 1208 N GLU A 82 -18.488 3.026 -3.249 1.00 0.00 N ATOM 1209 CA GLU A 82 -19.199 3.052 -4.553 1.00 0.00 C ATOM 1210 C GLU A 82 -19.888 4.392 -4.800 1.00 0.00 C ATOM 1211 O GLU A 82 -19.943 4.872 -5.915 1.00 0.00 O ATOM 1212 CB GLU A 82 -20.246 1.943 -4.555 1.00 0.00 C ATOM 1213 CG GLU A 82 -20.796 1.795 -5.961 1.00 0.00 C ATOM 1214 CD GLU A 82 -21.870 0.706 -5.986 1.00 0.00 C ATOM 1215 OE1 GLU A 82 -21.654 -0.325 -5.372 1.00 0.00 O ATOM 1216 OE2 GLU A 82 -22.890 0.922 -6.619 1.00 0.00 O ATOM 0 H GLU A 82 -18.484 2.115 -2.790 1.00 0.00 H new ATOM 0 HA GLU A 82 -18.467 2.904 -5.347 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -19.803 1.004 -4.222 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -21.050 2.181 -3.858 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -21.218 2.742 -6.298 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -19.991 1.541 -6.651 1.00 0.00 H new ATOM 1223 N PHE A 83 -20.424 4.992 -3.786 1.00 0.00 N ATOM 1224 CA PHE A 83 -21.113 6.277 -3.971 1.00 0.00 C ATOM 1225 C PHE A 83 -20.255 7.395 -3.416 1.00 0.00 C ATOM 1226 O PHE A 83 -19.086 7.244 -3.123 1.00 0.00 O ATOM 1227 CB PHE A 83 -22.453 6.259 -3.228 1.00 0.00 C ATOM 1228 CG PHE A 83 -22.989 4.856 -3.179 1.00 0.00 C ATOM 1229 CD1 PHE A 83 -23.188 4.150 -4.366 1.00 0.00 C ATOM 1230 CD2 PHE A 83 -23.295 4.265 -1.950 1.00 0.00 C ATOM 1231 CE1 PHE A 83 -23.693 2.851 -4.328 1.00 0.00 C ATOM 1232 CE2 PHE A 83 -23.802 2.964 -1.910 1.00 0.00 C ATOM 1233 CZ PHE A 83 -24.002 2.254 -3.100 1.00 0.00 C ATOM 0 H PHE A 83 -20.412 4.640 -2.829 1.00 0.00 H new ATOM 0 HA PHE A 83 -21.288 6.438 -5.035 1.00 0.00 H new ATOM 0 HB2 PHE A 83 -22.324 6.644 -2.217 1.00 0.00 H new ATOM 0 HB3 PHE A 83 -23.166 6.913 -3.729 1.00 0.00 H new ATOM 0 HD1 PHE A 83 -22.951 4.610 -5.314 1.00 0.00 H new ATOM 0 HD2 PHE A 83 -23.140 4.813 -1.033 1.00 0.00 H new ATOM 0 HE1 PHE A 83 -23.846 2.305 -5.247 1.00 0.00 H new ATOM 0 HE2 PHE A 83 -24.040 2.506 -0.961 1.00 0.00 H new ATOM 0 HZ PHE A 83 -24.394 1.248 -3.071 1.00 0.00 H new ATOM 1243 N SER A 84 -20.863 8.507 -3.278 1.00 0.00 N ATOM 1244 CA SER A 84 -20.170 9.714 -2.748 1.00 0.00 C ATOM 1245 C SER A 84 -21.103 10.444 -1.787 1.00 0.00 C ATOM 1246 O SER A 84 -22.065 11.061 -2.200 1.00 0.00 O ATOM 1247 CB SER A 84 -19.832 10.650 -3.904 1.00 0.00 C ATOM 1248 OG SER A 84 -19.620 9.885 -5.083 1.00 0.00 O ATOM 0 H SER A 84 -21.845 8.653 -3.513 1.00 0.00 H new ATOM 0 HA SER A 84 -19.258 9.414 -2.232 1.00 0.00 H new ATOM 0 HB2 SER A 84 -20.643 11.362 -4.060 1.00 0.00 H new ATOM 0 HB3 SER A 84 -18.940 11.230 -3.668 1.00 0.00 H new ATOM 0 HG SER A 84 -19.404 10.485 -5.828 1.00 0.00 H new ATOM 1254 N THR A 85 -20.845 10.382 -0.512 1.00 0.00 N ATOM 1255 CA THR A 85 -21.746 11.079 0.440 1.00 0.00 C ATOM 1256 C THR A 85 -21.726 12.571 0.176 1.00 0.00 C ATOM 1257 O THR A 85 -20.870 13.301 0.636 1.00 0.00 O ATOM 1258 CB THR A 85 -21.339 10.780 1.871 1.00 0.00 C ATOM 1259 OG1 THR A 85 -19.925 10.748 1.984 1.00 0.00 O ATOM 1260 CG2 THR A 85 -21.919 9.427 2.215 1.00 0.00 C ATOM 0 H THR A 85 -20.059 9.885 -0.093 1.00 0.00 H new ATOM 0 HA THR A 85 -22.763 10.715 0.294 1.00 0.00 H new ATOM 0 HB THR A 85 -21.707 11.549 2.550 1.00 0.00 H new ATOM 0 HG1 THR A 85 -19.652 9.929 2.447 1.00 0.00 H new ATOM 0 HG21 THR A 85 -21.652 9.167 3.239 1.00 0.00 H new ATOM 0 HG22 THR A 85 -23.004 9.462 2.120 1.00 0.00 H new ATOM 0 HG23 THR A 85 -21.519 8.676 1.534 1.00 0.00 H new ATOM 1268 N ARG A 86 -22.689 13.009 -0.569 1.00 0.00 N ATOM 1269 CA ARG A 86 -22.806 14.455 -0.914 1.00 0.00 C ATOM 1270 C ARG A 86 -21.416 15.061 -1.118 1.00 0.00 C ATOM 1271 O ARG A 86 -20.554 14.362 -1.626 1.00 0.00 O ATOM 1272 CB ARG A 86 -23.523 15.186 0.216 1.00 0.00 C ATOM 1273 CG ARG A 86 -24.827 15.786 -0.313 1.00 0.00 C ATOM 1274 CD ARG A 86 -25.953 15.518 0.687 1.00 0.00 C ATOM 1275 NE ARG A 86 -27.177 16.301 0.283 1.00 0.00 N ATOM 1276 CZ ARG A 86 -27.117 17.593 0.103 1.00 0.00 C ATOM 1277 NH1 ARG A 86 -26.068 18.265 0.491 1.00 0.00 N ATOM 1278 NH2 ARG A 86 -28.139 18.225 -0.407 1.00 0.00 N ATOM 1279 OXT ARG A 86 -21.236 16.214 -0.762 1.00 0.00 O ATOM 0 H ARG A 86 -23.420 12.418 -0.966 1.00 0.00 H new ATOM 0 HA ARG A 86 -23.375 14.559 -1.838 1.00 0.00 H new ATOM 0 HB2 ARG A 86 -23.733 14.497 1.034 1.00 0.00 H new ATOM 0 HB3 ARG A 86 -22.884 15.973 0.618 1.00 0.00 H new ATOM 0 HG2 ARG A 86 -24.710 16.859 -0.467 1.00 0.00 H new ATOM 0 HG3 ARG A 86 -25.074 15.350 -1.281 1.00 0.00 H new ATOM 0 HD2 ARG A 86 -26.182 14.453 0.717 1.00 0.00 H new ATOM 0 HD3 ARG A 86 -25.639 15.805 1.691 1.00 0.00 H new ATOM 0 HE ARG A 86 -28.064 15.815 0.149 1.00 0.00 H new ATOM 0 HH11 ARG A 86 -25.289 17.781 0.938 1.00 0.00 H new ATOM 0 HH12 ARG A 86 -26.027 19.274 0.348 1.00 0.00 H new ATOM 0 HH21 ARG A 86 -28.981 17.710 -0.664 1.00 0.00 H new ATOM 0 HH22 ARG A 86 -28.096 19.234 -0.549 1.00 0.00 H new