USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 280 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 42 CYS SG : rot 110:sc= 0.97 USER MOD Set 1.2: A 44 CYS SG : rot -84:sc= -0.955 USER MOD Set 1.3: A 46 ASN : amide:sc= -5.15! C(o=-20!,f=-21!) USER MOD Set 1.4: A 58 HIS : no HE2:sc= -14.9! C(o=-20!,f=-28!) USER MOD Set 1.5: A 60 CYS SG : rot 121:sc= 0.35 USER MOD Set 2.1: A 28 CYS SG : rot 140:sc= 0.163! USER MOD Set 2.2: A 31 CYS SG : rot -58:sc= 0.882 USER MOD Set 2.3: A 49 CYS SG : rot -122:sc= -0.925 USER MOD Set 2.4: A 52 HIS :FLIP no HE2:sc= -0.252 F(o=-1.4,f=-0.13) USER MOD Single : A 30 MET CE :methyl 157:sc= -0.764 (180deg=-1.68!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 165:sc=-0.00994 (180deg=-0.155) USER MOD Single : A 38 THR OG1 : rot 4:sc= 1.07 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= 0.0311 USER MOD Single : A 57 LYS NZ :NH3+ -161:sc= -0.119 (180deg=-0.555) USER MOD Single : A 59 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 359 N ARG A 27 8.259 -2.941 -6.197 1.00 0.00 N ATOM 360 CA ARG A 27 8.158 -3.813 -5.033 1.00 0.00 C ATOM 361 C ARG A 27 6.729 -3.842 -4.498 1.00 0.00 C ATOM 362 O ARG A 27 6.043 -2.820 -4.473 1.00 0.00 O ATOM 363 CB ARG A 27 9.115 -3.347 -3.935 1.00 0.00 C ATOM 364 CG ARG A 27 10.493 -3.982 -4.018 1.00 0.00 C ATOM 365 CD ARG A 27 11.254 -3.838 -2.709 1.00 0.00 C ATOM 366 NE ARG A 27 12.697 -3.760 -2.920 1.00 0.00 N ATOM 367 CZ ARG A 27 13.567 -3.486 -1.954 1.00 0.00 C ATOM 368 NH1 ARG A 27 13.142 -3.265 -0.718 1.00 0.00 N ATOM 369 NH2 ARG A 27 14.865 -3.433 -2.224 1.00 0.00 N ATOM 0 HA ARG A 27 8.433 -4.822 -5.341 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.220 -2.264 -3.992 1.00 0.00 H new ATOM 0 HB3 ARG A 27 8.677 -3.574 -2.963 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.393 -5.038 -4.268 1.00 0.00 H new ATOM 0 HG3 ARG A 27 11.061 -3.516 -4.823 1.00 0.00 H new ATOM 0 HD2 ARG A 27 10.915 -2.942 -2.189 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.028 -4.686 -2.063 1.00 0.00 H new ATOM 0 HE ARG A 27 13.056 -3.925 -3.860 1.00 0.00 H new ATOM 0 HH11 ARG A 27 12.145 -3.305 -0.507 1.00 0.00 H new ATOM 0 HH12 ARG A 27 13.812 -3.055 0.022 1.00 0.00 H new ATOM 0 HH21 ARG A 27 15.196 -3.603 -3.174 1.00 0.00 H new ATOM 0 HH22 ARG A 27 15.532 -3.223 -1.482 1.00 0.00 H new ATOM 383 N CYS A 28 6.286 -5.020 -4.072 1.00 0.00 N ATOM 384 CA CYS A 28 4.939 -5.184 -3.538 1.00 0.00 C ATOM 385 C CYS A 28 4.603 -4.065 -2.557 1.00 0.00 C ATOM 386 O CYS A 28 5.487 -3.509 -1.905 1.00 0.00 O ATOM 387 CB CYS A 28 4.804 -6.542 -2.846 1.00 0.00 C ATOM 388 SG CYS A 28 3.088 -7.008 -2.453 1.00 0.00 S ATOM 0 H CYS A 28 6.841 -5.876 -4.086 1.00 0.00 H new ATOM 0 HA CYS A 28 4.237 -5.137 -4.370 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.240 -7.309 -3.486 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.386 -6.528 -1.924 1.00 0.00 H new ATOM 0 HG CYS A 28 2.918 -8.275 -2.689 1.00 0.00 H new ATOM 393 N PHE A 29 3.318 -3.739 -2.458 1.00 0.00 N ATOM 394 CA PHE A 29 2.864 -2.685 -1.558 1.00 0.00 C ATOM 395 C PHE A 29 2.263 -3.278 -0.287 1.00 0.00 C ATOM 396 O PHE A 29 1.784 -2.551 0.583 1.00 0.00 O ATOM 397 CB PHE A 29 1.833 -1.797 -2.257 1.00 0.00 C ATOM 398 CG PHE A 29 0.652 -1.456 -1.394 1.00 0.00 C ATOM 399 CD1 PHE A 29 -0.228 -2.443 -0.980 1.00 0.00 C ATOM 400 CD2 PHE A 29 0.421 -0.149 -0.997 1.00 0.00 C ATOM 401 CE1 PHE A 29 -1.316 -2.133 -0.185 1.00 0.00 C ATOM 402 CE2 PHE A 29 -0.665 0.167 -0.203 1.00 0.00 C ATOM 403 CZ PHE A 29 -1.535 -0.826 0.203 1.00 0.00 C ATOM 0 H PHE A 29 2.573 -4.189 -2.990 1.00 0.00 H new ATOM 0 HA PHE A 29 3.727 -2.079 -1.283 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.317 -0.874 -2.577 1.00 0.00 H new ATOM 0 HB3 PHE A 29 1.482 -2.301 -3.157 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.062 -3.467 -1.282 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.097 0.632 -1.312 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -1.994 -2.912 0.132 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.833 1.190 0.100 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.385 -0.581 0.823 1.00 0.00 H new ATOM 413 N MET A 30 2.291 -4.603 -0.188 1.00 0.00 N ATOM 414 CA MET A 30 1.750 -5.294 0.976 1.00 0.00 C ATOM 415 C MET A 30 2.858 -5.994 1.757 1.00 0.00 C ATOM 416 O MET A 30 2.920 -5.902 2.984 1.00 0.00 O ATOM 417 CB MET A 30 0.692 -6.313 0.546 1.00 0.00 C ATOM 418 CG MET A 30 0.460 -7.416 1.566 1.00 0.00 C ATOM 419 SD MET A 30 0.294 -6.784 3.246 1.00 0.00 S ATOM 420 CE MET A 30 -1.466 -6.984 3.511 1.00 0.00 C ATOM 0 H MET A 30 2.683 -5.219 -0.900 1.00 0.00 H new ATOM 0 HA MET A 30 1.286 -4.551 1.624 1.00 0.00 H new ATOM 0 HB2 MET A 30 -0.249 -5.793 0.365 1.00 0.00 H new ATOM 0 HB3 MET A 30 0.995 -6.762 -0.400 1.00 0.00 H new ATOM 0 HG2 MET A 30 -0.441 -7.969 1.299 1.00 0.00 H new ATOM 0 HG3 MET A 30 1.290 -8.122 1.528 1.00 0.00 H new ATOM 0 HE1 MET A 30 -1.669 -7.035 4.581 1.00 0.00 H new ATOM 0 HE2 MET A 30 -1.997 -6.135 3.081 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.804 -7.903 3.033 1.00 0.00 H new ATOM 430 N CYS A 31 3.731 -6.693 1.040 1.00 0.00 N ATOM 431 CA CYS A 31 4.836 -7.408 1.665 1.00 0.00 C ATOM 432 C CYS A 31 6.168 -6.731 1.354 1.00 0.00 C ATOM 433 O CYS A 31 7.165 -6.954 2.042 1.00 0.00 O ATOM 434 CB CYS A 31 4.866 -8.861 1.186 1.00 0.00 C ATOM 435 SG CYS A 31 5.212 -9.051 -0.592 1.00 0.00 S ATOM 0 H CYS A 31 3.694 -6.779 0.024 1.00 0.00 H new ATOM 0 HA CYS A 31 4.683 -7.391 2.744 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.623 -9.403 1.752 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.906 -9.326 1.410 1.00 0.00 H new ATOM 0 HG CYS A 31 4.319 -8.403 -1.280 1.00 0.00 H new ATOM 440 N ARG A 32 6.176 -5.904 0.314 1.00 0.00 N ATOM 441 CA ARG A 32 7.385 -5.195 -0.089 1.00 0.00 C ATOM 442 C ARG A 32 8.448 -6.171 -0.583 1.00 0.00 C ATOM 443 O ARG A 32 9.575 -6.182 -0.087 1.00 0.00 O ATOM 444 CB ARG A 32 7.934 -4.375 1.080 1.00 0.00 C ATOM 445 CG ARG A 32 6.926 -3.400 1.667 1.00 0.00 C ATOM 446 CD ARG A 32 6.126 -4.036 2.793 1.00 0.00 C ATOM 447 NE ARG A 32 5.468 -3.037 3.630 1.00 0.00 N ATOM 448 CZ ARG A 32 5.120 -3.251 4.894 1.00 0.00 C ATOM 449 NH1 ARG A 32 5.365 -4.423 5.463 1.00 0.00 N ATOM 450 NH2 ARG A 32 4.525 -2.291 5.591 1.00 0.00 N ATOM 0 H ARG A 32 5.359 -5.708 -0.265 1.00 0.00 H new ATOM 0 HA ARG A 32 7.126 -4.522 -0.906 1.00 0.00 H new ATOM 0 HB2 ARG A 32 8.268 -5.054 1.864 1.00 0.00 H new ATOM 0 HB3 ARG A 32 8.810 -3.820 0.744 1.00 0.00 H new ATOM 0 HG2 ARG A 32 7.446 -2.519 2.042 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.248 -3.061 0.884 1.00 0.00 H new ATOM 0 HD2 ARG A 32 5.377 -4.706 2.371 1.00 0.00 H new ATOM 0 HD3 ARG A 32 6.788 -4.645 3.408 1.00 0.00 H new ATOM 0 HE ARG A 32 5.264 -2.125 3.222 1.00 0.00 H new ATOM 0 HH11 ARG A 32 5.822 -5.163 4.930 1.00 0.00 H new ATOM 0 HH12 ARG A 32 5.097 -4.585 6.434 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.335 -1.388 5.156 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.258 -2.456 6.562 1.00 0.00 H new ATOM 464 N LYS A 33 8.082 -6.989 -1.564 1.00 0.00 N ATOM 465 CA LYS A 33 9.004 -7.969 -2.127 1.00 0.00 C ATOM 466 C LYS A 33 9.243 -7.701 -3.610 1.00 0.00 C ATOM 467 O LYS A 33 8.301 -7.478 -4.371 1.00 0.00 O ATOM 468 CB LYS A 33 8.455 -9.384 -1.936 1.00 0.00 C ATOM 469 CG LYS A 33 9.252 -10.450 -2.669 1.00 0.00 C ATOM 470 CD LYS A 33 8.673 -11.836 -2.439 1.00 0.00 C ATOM 471 CE LYS A 33 8.986 -12.770 -3.598 1.00 0.00 C ATOM 472 NZ LYS A 33 8.052 -13.929 -3.644 1.00 0.00 N ATOM 0 H LYS A 33 7.153 -6.993 -1.986 1.00 0.00 H new ATOM 0 HA LYS A 33 9.955 -7.881 -1.602 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.442 -9.619 -0.872 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.422 -9.413 -2.281 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.259 -10.230 -3.737 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.288 -10.427 -2.332 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.077 -12.252 -1.516 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.593 -11.764 -2.310 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.926 -12.218 -4.536 1.00 0.00 H new ATOM 0 HE3 LYS A 33 10.010 -13.132 -3.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.298 -14.542 -4.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 8.127 -14.471 -2.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.077 -13.585 -3.757 1.00 0.00 H new ATOM 486 N LYS A 34 10.508 -7.726 -4.015 1.00 0.00 N ATOM 487 CA LYS A 34 10.872 -7.489 -5.406 1.00 0.00 C ATOM 488 C LYS A 34 9.958 -8.268 -6.348 1.00 0.00 C ATOM 489 O LYS A 34 10.032 -9.494 -6.426 1.00 0.00 O ATOM 490 CB LYS A 34 12.330 -7.886 -5.649 1.00 0.00 C ATOM 491 CG LYS A 34 12.791 -7.661 -7.078 1.00 0.00 C ATOM 492 CD LYS A 34 13.155 -6.207 -7.325 1.00 0.00 C ATOM 493 CE LYS A 34 14.505 -5.859 -6.716 1.00 0.00 C ATOM 494 NZ LYS A 34 15.629 -6.481 -7.469 1.00 0.00 N ATOM 0 H LYS A 34 11.299 -7.908 -3.398 1.00 0.00 H new ATOM 0 HA LYS A 34 10.753 -6.425 -5.610 1.00 0.00 H new ATOM 0 HB2 LYS A 34 12.970 -7.316 -4.976 1.00 0.00 H new ATOM 0 HB3 LYS A 34 12.458 -8.938 -5.396 1.00 0.00 H new ATOM 0 HG2 LYS A 34 13.654 -8.293 -7.286 1.00 0.00 H new ATOM 0 HG3 LYS A 34 12.002 -7.961 -7.767 1.00 0.00 H new ATOM 0 HD2 LYS A 34 13.178 -6.014 -8.397 1.00 0.00 H new ATOM 0 HD3 LYS A 34 12.386 -5.561 -6.901 1.00 0.00 H new ATOM 0 HE2 LYS A 34 14.630 -4.776 -6.705 1.00 0.00 H new ATOM 0 HE3 LYS A 34 14.533 -6.194 -5.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 16.524 -6.029 -7.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 15.673 -7.497 -7.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 15.477 -6.352 -8.490 1.00 0.00 H new ATOM 508 N VAL A 35 9.099 -7.547 -7.061 1.00 0.00 N ATOM 509 CA VAL A 35 8.173 -8.171 -7.999 1.00 0.00 C ATOM 510 C VAL A 35 8.641 -7.986 -9.438 1.00 0.00 C ATOM 511 O VAL A 35 8.477 -8.874 -10.274 1.00 0.00 O ATOM 512 CB VAL A 35 6.753 -7.591 -7.855 1.00 0.00 C ATOM 513 CG1 VAL A 35 6.309 -7.622 -6.401 1.00 0.00 C ATOM 514 CG2 VAL A 35 6.697 -6.176 -8.409 1.00 0.00 C ATOM 0 H VAL A 35 9.025 -6.531 -7.007 1.00 0.00 H new ATOM 0 HA VAL A 35 8.150 -9.234 -7.761 1.00 0.00 H new ATOM 0 HB VAL A 35 6.066 -8.209 -8.433 1.00 0.00 H new ATOM 0 HG11 VAL A 35 5.304 -7.208 -6.319 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.308 -8.651 -6.043 1.00 0.00 H new ATOM 0 HG13 VAL A 35 6.996 -7.028 -5.798 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.687 -5.782 -8.299 1.00 0.00 H new ATOM 0 HG22 VAL A 35 7.395 -5.543 -7.861 1.00 0.00 H new ATOM 0 HG23 VAL A 35 6.969 -6.187 -9.464 1.00 0.00 H new ATOM 524 N GLY A 36 9.227 -6.826 -9.721 1.00 0.00 N ATOM 525 CA GLY A 36 9.711 -6.546 -11.060 1.00 0.00 C ATOM 526 C GLY A 36 8.660 -6.803 -12.122 1.00 0.00 C ATOM 527 O GLY A 36 7.651 -6.101 -12.190 1.00 0.00 O ATOM 0 H GLY A 36 9.375 -6.075 -9.046 1.00 0.00 H new ATOM 0 HA2 GLY A 36 10.033 -5.506 -11.116 1.00 0.00 H new ATOM 0 HA3 GLY A 36 10.587 -7.163 -11.263 1.00 0.00 H new ATOM 531 N LEU A 37 8.898 -7.811 -12.954 1.00 0.00 N ATOM 532 CA LEU A 37 7.964 -8.159 -14.020 1.00 0.00 C ATOM 533 C LEU A 37 6.748 -8.890 -13.461 1.00 0.00 C ATOM 534 O LEU A 37 5.652 -8.811 -14.018 1.00 0.00 O ATOM 535 CB LEU A 37 8.659 -9.029 -15.069 1.00 0.00 C ATOM 536 CG LEU A 37 9.575 -8.295 -16.049 1.00 0.00 C ATOM 537 CD1 LEU A 37 10.697 -7.588 -15.304 1.00 0.00 C ATOM 538 CD2 LEU A 37 10.143 -9.264 -17.076 1.00 0.00 C ATOM 0 H LEU A 37 9.729 -8.401 -12.911 1.00 0.00 H new ATOM 0 HA LEU A 37 7.625 -7.235 -14.489 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.247 -9.787 -14.552 1.00 0.00 H new ATOM 0 HB3 LEU A 37 7.894 -9.554 -15.641 1.00 0.00 H new ATOM 0 HG LEU A 37 8.985 -7.544 -16.574 1.00 0.00 H new ATOM 0 HD11 LEU A 37 11.339 -7.071 -16.018 1.00 0.00 H new ATOM 0 HD12 LEU A 37 10.272 -6.865 -14.608 1.00 0.00 H new ATOM 0 HD13 LEU A 37 11.285 -8.321 -14.752 1.00 0.00 H new ATOM 0 HD21 LEU A 37 10.792 -8.724 -17.765 1.00 0.00 H new ATOM 0 HD22 LEU A 37 10.717 -10.038 -16.567 1.00 0.00 H new ATOM 0 HD23 LEU A 37 9.327 -9.725 -17.632 1.00 0.00 H new ATOM 550 N THR A 38 6.947 -9.601 -12.356 1.00 0.00 N ATOM 551 CA THR A 38 5.867 -10.346 -11.721 1.00 0.00 C ATOM 552 C THR A 38 5.037 -9.444 -10.813 1.00 0.00 C ATOM 553 O THR A 38 4.471 -9.899 -9.820 1.00 0.00 O ATOM 554 CB THR A 38 6.409 -11.528 -10.895 1.00 0.00 C ATOM 555 OG1 THR A 38 7.373 -11.060 -9.945 1.00 0.00 O ATOM 556 CG2 THR A 38 7.046 -12.572 -11.799 1.00 0.00 C ATOM 0 H THR A 38 7.847 -9.677 -11.882 1.00 0.00 H new ATOM 0 HA THR A 38 5.236 -10.732 -12.522 1.00 0.00 H new ATOM 0 HB THR A 38 5.573 -11.988 -10.368 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.427 -10.082 -9.988 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.422 -13.397 -11.194 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.302 -12.947 -12.502 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.871 -12.121 -12.350 1.00 0.00 H new ATOM 564 N GLY A 39 4.970 -8.163 -11.161 1.00 0.00 N ATOM 565 CA GLY A 39 4.206 -7.218 -10.367 1.00 0.00 C ATOM 566 C GLY A 39 2.730 -7.232 -10.711 1.00 0.00 C ATOM 567 O GLY A 39 2.333 -7.748 -11.755 1.00 0.00 O ATOM 0 H GLY A 39 5.431 -7.763 -11.978 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.332 -7.451 -9.310 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.602 -6.214 -10.521 1.00 0.00 H new ATOM 571 N PHE A 40 1.913 -6.664 -9.829 1.00 0.00 N ATOM 572 CA PHE A 40 0.472 -6.615 -10.043 1.00 0.00 C ATOM 573 C PHE A 40 -0.088 -5.247 -9.664 1.00 0.00 C ATOM 574 O PHE A 40 -0.006 -4.829 -8.509 1.00 0.00 O ATOM 575 CB PHE A 40 -0.224 -7.707 -9.228 1.00 0.00 C ATOM 576 CG PHE A 40 -1.377 -8.348 -9.945 1.00 0.00 C ATOM 577 CD1 PHE A 40 -2.645 -7.794 -9.879 1.00 0.00 C ATOM 578 CD2 PHE A 40 -1.193 -9.504 -10.686 1.00 0.00 C ATOM 579 CE1 PHE A 40 -3.708 -8.383 -10.537 1.00 0.00 C ATOM 580 CE2 PHE A 40 -2.252 -10.097 -11.347 1.00 0.00 C ATOM 581 CZ PHE A 40 -3.511 -9.535 -11.273 1.00 0.00 C ATOM 0 H PHE A 40 2.225 -6.231 -8.960 1.00 0.00 H new ATOM 0 HA PHE A 40 0.282 -6.785 -11.103 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.504 -8.475 -8.969 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -0.582 -7.278 -8.292 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.805 -6.892 -9.307 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -0.210 -9.947 -10.748 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -4.692 -7.943 -10.476 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -2.095 -10.999 -11.921 1.00 0.00 H new ATOM 0 HZ PHE A 40 -4.340 -9.995 -11.790 1.00 0.00 H new ATOM 591 N ASP A 41 -0.657 -4.555 -10.645 1.00 0.00 N ATOM 592 CA ASP A 41 -1.231 -3.235 -10.416 1.00 0.00 C ATOM 593 C ASP A 41 -2.719 -3.338 -10.093 1.00 0.00 C ATOM 594 O ASP A 41 -3.528 -3.696 -10.950 1.00 0.00 O ATOM 595 CB ASP A 41 -1.024 -2.345 -11.643 1.00 0.00 C ATOM 596 CG ASP A 41 -1.122 -0.869 -11.310 1.00 0.00 C ATOM 597 OD1 ASP A 41 -0.121 -0.302 -10.826 1.00 0.00 O ATOM 598 OD2 ASP A 41 -2.201 -0.281 -11.534 1.00 0.00 O ATOM 0 H ASP A 41 -0.733 -4.887 -11.607 1.00 0.00 H new ATOM 0 HA ASP A 41 -0.722 -2.788 -9.562 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -0.046 -2.552 -12.078 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -1.769 -2.594 -12.399 1.00 0.00 H new ATOM 603 N CYS A 42 -3.073 -3.023 -8.852 1.00 0.00 N ATOM 604 CA CYS A 42 -4.462 -3.081 -8.414 1.00 0.00 C ATOM 605 C CYS A 42 -5.200 -1.795 -8.774 1.00 0.00 C ATOM 606 O CYS A 42 -4.582 -0.790 -9.125 1.00 0.00 O ATOM 607 CB CYS A 42 -4.534 -3.317 -6.904 1.00 0.00 C ATOM 608 SG CYS A 42 -6.203 -3.713 -6.292 1.00 0.00 S ATOM 0 H CYS A 42 -2.416 -2.725 -8.131 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.944 -3.912 -8.928 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.860 -4.132 -6.642 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -4.172 -2.426 -6.390 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.246 -4.959 -5.923 1.00 0.00 H new ATOM 613 N ARG A 43 -6.526 -1.835 -8.685 1.00 0.00 N ATOM 614 CA ARG A 43 -7.348 -0.674 -9.002 1.00 0.00 C ATOM 615 C ARG A 43 -7.149 0.432 -7.970 1.00 0.00 C ATOM 616 O ARG A 43 -7.241 1.618 -8.289 1.00 0.00 O ATOM 617 CB ARG A 43 -8.825 -1.070 -9.062 1.00 0.00 C ATOM 618 CG ARG A 43 -9.090 -2.307 -9.904 1.00 0.00 C ATOM 619 CD ARG A 43 -9.289 -1.953 -11.369 1.00 0.00 C ATOM 620 NE ARG A 43 -8.045 -1.523 -12.002 1.00 0.00 N ATOM 621 CZ ARG A 43 -7.985 -0.987 -13.216 1.00 0.00 C ATOM 622 NH1 ARG A 43 -9.092 -0.815 -13.924 1.00 0.00 N ATOM 623 NH2 ARG A 43 -6.815 -0.620 -13.723 1.00 0.00 N ATOM 0 H ARG A 43 -7.053 -2.659 -8.396 1.00 0.00 H new ATOM 0 HA ARG A 43 -7.039 -0.297 -9.977 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -9.187 -1.246 -8.049 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -9.400 -0.236 -9.465 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -8.255 -3.000 -9.807 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -9.976 -2.820 -9.529 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -9.686 -2.818 -11.900 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -10.031 -1.159 -11.453 1.00 0.00 H new ATOM 0 HE ARG A 43 -7.175 -1.641 -11.483 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -9.993 -1.094 -13.537 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -9.043 -0.403 -14.856 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -5.961 -0.749 -13.181 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -6.770 -0.209 -14.655 1.00 0.00 H new ATOM 637 N CYS A 44 -6.876 0.036 -6.731 1.00 0.00 N ATOM 638 CA CYS A 44 -6.664 0.992 -5.651 1.00 0.00 C ATOM 639 C CYS A 44 -5.427 1.846 -5.915 1.00 0.00 C ATOM 640 O CYS A 44 -5.145 2.792 -5.181 1.00 0.00 O ATOM 641 CB CYS A 44 -6.517 0.261 -4.316 1.00 0.00 C ATOM 642 SG CYS A 44 -5.067 -0.839 -4.227 1.00 0.00 S ATOM 0 H CYS A 44 -6.796 -0.941 -6.450 1.00 0.00 H new ATOM 0 HA CYS A 44 -7.533 1.648 -5.604 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -6.450 0.998 -3.516 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -7.417 -0.326 -4.134 1.00 0.00 H new ATOM 0 HG CYS A 44 -5.365 -1.993 -4.746 1.00 0.00 H new ATOM 647 N GLY A 45 -4.693 1.505 -6.970 1.00 0.00 N ATOM 648 CA GLY A 45 -3.496 2.249 -7.313 1.00 0.00 C ATOM 649 C GLY A 45 -2.283 1.789 -6.529 1.00 0.00 C ATOM 650 O GLY A 45 -1.500 2.607 -6.048 1.00 0.00 O ATOM 0 H GLY A 45 -4.907 0.726 -7.593 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -3.298 2.141 -8.379 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.665 3.309 -7.126 1.00 0.00 H new ATOM 654 N ASN A 46 -2.127 0.476 -6.399 1.00 0.00 N ATOM 655 CA ASN A 46 -1.002 -0.092 -5.666 1.00 0.00 C ATOM 656 C ASN A 46 -0.373 -1.245 -6.443 1.00 0.00 C ATOM 657 O ASN A 46 -0.921 -1.704 -7.446 1.00 0.00 O ATOM 658 CB ASN A 46 -1.457 -0.578 -4.289 1.00 0.00 C ATOM 659 CG ASN A 46 -1.445 0.529 -3.252 1.00 0.00 C ATOM 660 OD1 ASN A 46 -0.515 1.333 -3.197 1.00 0.00 O ATOM 661 ND2 ASN A 46 -2.482 0.574 -2.424 1.00 0.00 N ATOM 0 H ASN A 46 -2.766 -0.215 -6.792 1.00 0.00 H new ATOM 0 HA ASN A 46 -0.252 0.689 -5.539 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -2.464 -0.989 -4.366 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -0.806 -1.388 -3.959 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -2.530 1.296 -1.705 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -3.231 -0.114 -2.507 1.00 0.00 H new ATOM 668 N LEU A 47 0.779 -1.710 -5.971 1.00 0.00 N ATOM 669 CA LEU A 47 1.483 -2.811 -6.620 1.00 0.00 C ATOM 670 C LEU A 47 1.538 -4.033 -5.710 1.00 0.00 C ATOM 671 O LEU A 47 1.739 -3.912 -4.502 1.00 0.00 O ATOM 672 CB LEU A 47 2.900 -2.380 -7.003 1.00 0.00 C ATOM 673 CG LEU A 47 3.871 -3.507 -7.358 1.00 0.00 C ATOM 674 CD1 LEU A 47 3.475 -4.157 -8.675 1.00 0.00 C ATOM 675 CD2 LEU A 47 5.297 -2.981 -7.428 1.00 0.00 C ATOM 0 H LEU A 47 1.245 -1.342 -5.142 1.00 0.00 H new ATOM 0 HA LEU A 47 0.935 -3.079 -7.523 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.835 -1.702 -7.854 1.00 0.00 H new ATOM 0 HB3 LEU A 47 3.322 -1.811 -6.174 1.00 0.00 H new ATOM 0 HG LEU A 47 3.823 -4.263 -6.574 1.00 0.00 H new ATOM 0 HD11 LEU A 47 4.177 -4.957 -8.912 1.00 0.00 H new ATOM 0 HD12 LEU A 47 2.470 -4.570 -8.589 1.00 0.00 H new ATOM 0 HD13 LEU A 47 3.494 -3.411 -9.469 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.974 -3.797 -7.682 1.00 0.00 H new ATOM 0 HD22 LEU A 47 5.362 -2.205 -8.191 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.579 -2.563 -6.461 1.00 0.00 H new ATOM 687 N PHE A 48 1.361 -5.211 -6.299 1.00 0.00 N ATOM 688 CA PHE A 48 1.392 -6.457 -5.542 1.00 0.00 C ATOM 689 C PHE A 48 2.152 -7.539 -6.305 1.00 0.00 C ATOM 690 O PHE A 48 2.220 -7.516 -7.534 1.00 0.00 O ATOM 691 CB PHE A 48 -0.031 -6.932 -5.242 1.00 0.00 C ATOM 692 CG PHE A 48 -0.870 -5.905 -4.539 1.00 0.00 C ATOM 693 CD1 PHE A 48 -1.558 -4.941 -5.259 1.00 0.00 C ATOM 694 CD2 PHE A 48 -0.972 -5.903 -3.157 1.00 0.00 C ATOM 695 CE1 PHE A 48 -2.330 -3.994 -4.614 1.00 0.00 C ATOM 696 CE2 PHE A 48 -1.744 -4.958 -2.506 1.00 0.00 C ATOM 697 CZ PHE A 48 -2.424 -4.003 -3.236 1.00 0.00 C ATOM 0 H PHE A 48 1.195 -5.329 -7.298 1.00 0.00 H new ATOM 0 HA PHE A 48 1.910 -6.269 -4.602 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -0.518 -7.209 -6.177 1.00 0.00 H new ATOM 0 HB3 PHE A 48 0.017 -7.832 -4.629 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -1.490 -4.930 -6.337 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.443 -6.648 -2.582 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -2.860 -3.247 -5.187 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -1.815 -4.967 -1.428 1.00 0.00 H new ATOM 0 HZ PHE A 48 -3.028 -3.264 -2.730 1.00 0.00 H new ATOM 707 N CYS A 49 2.722 -8.485 -5.567 1.00 0.00 N ATOM 708 CA CYS A 49 3.478 -9.575 -6.171 1.00 0.00 C ATOM 709 C CYS A 49 2.543 -10.673 -6.671 1.00 0.00 C ATOM 710 O CYS A 49 2.951 -11.822 -6.837 1.00 0.00 O ATOM 711 CB CYS A 49 4.471 -10.156 -5.163 1.00 0.00 C ATOM 712 SG CYS A 49 3.698 -10.798 -3.643 1.00 0.00 S ATOM 0 H CYS A 49 2.675 -8.519 -4.549 1.00 0.00 H new ATOM 0 HA CYS A 49 4.028 -9.174 -7.022 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.029 -10.961 -5.642 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.192 -9.384 -4.893 1.00 0.00 H new ATOM 0 HG CYS A 49 4.200 -10.189 -2.610 1.00 0.00 H new ATOM 717 N GLY A 50 1.287 -10.310 -6.910 1.00 0.00 N ATOM 718 CA GLY A 50 0.314 -11.275 -7.389 1.00 0.00 C ATOM 719 C GLY A 50 -0.270 -12.114 -6.269 1.00 0.00 C ATOM 720 O GLY A 50 -1.423 -12.541 -6.340 1.00 0.00 O ATOM 0 H GLY A 50 0.925 -9.365 -6.781 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -0.491 -10.750 -7.903 1.00 0.00 H new ATOM 0 HA3 GLY A 50 0.786 -11.930 -8.121 1.00 0.00 H new ATOM 724 N LEU A 51 0.527 -12.352 -5.234 1.00 0.00 N ATOM 725 CA LEU A 51 0.083 -13.148 -4.094 1.00 0.00 C ATOM 726 C LEU A 51 -0.858 -12.344 -3.203 1.00 0.00 C ATOM 727 O LEU A 51 -1.634 -12.910 -2.432 1.00 0.00 O ATOM 728 CB LEU A 51 1.288 -13.627 -3.282 1.00 0.00 C ATOM 729 CG LEU A 51 2.135 -14.727 -3.923 1.00 0.00 C ATOM 730 CD1 LEU A 51 3.127 -14.130 -4.909 1.00 0.00 C ATOM 731 CD2 LEU A 51 2.860 -15.532 -2.855 1.00 0.00 C ATOM 0 H LEU A 51 1.484 -12.006 -5.160 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.458 -14.014 -4.475 1.00 0.00 H new ATOM 0 HB2 LEU A 51 1.931 -12.770 -3.084 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.931 -13.987 -2.317 1.00 0.00 H new ATOM 0 HG LEU A 51 1.472 -15.399 -4.468 1.00 0.00 H new ATOM 0 HD11 LEU A 51 3.721 -14.927 -5.355 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.586 -13.598 -5.692 1.00 0.00 H new ATOM 0 HD13 LEU A 51 3.786 -13.436 -4.387 1.00 0.00 H new ATOM 0 HD21 LEU A 51 3.458 -16.310 -3.329 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.512 -14.872 -2.282 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.131 -15.991 -2.187 1.00 0.00 H new ATOM 743 N HIS A 52 -0.786 -11.021 -3.315 1.00 0.00 N ATOM 744 CA HIS A 52 -1.634 -10.139 -2.521 1.00 0.00 C ATOM 745 C HIS A 52 -2.577 -9.341 -3.417 1.00 0.00 C ATOM 746 O HIS A 52 -3.499 -8.684 -2.934 1.00 0.00 O ATOM 747 CB HIS A 52 -0.777 -9.188 -1.686 1.00 0.00 C ATOM 748 CG HIS A 52 0.043 -9.881 -0.642 1.00 0.00 C ATOM 749 ND1 HIS A 52 -0.326 -10.543 0.479 1.00 0.00 N flip ATOM 750 CD2 HIS A 52 1.420 -9.942 -0.685 1.00 0.00 C flip ATOM 751 CE1 HIS A 52 0.822 -10.989 1.086 1.00 0.00 C flip ATOM 752 NE2 HIS A 52 1.862 -10.613 0.364 1.00 0.00 N flip ATOM 0 H HIS A 52 -0.149 -10.537 -3.948 1.00 0.00 H new ATOM 0 HA HIS A 52 -2.233 -10.757 -1.852 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -0.113 -8.634 -2.349 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.426 -8.458 -1.201 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -1.280 -10.684 0.811 1.00 0.00 H new ATOM 0 HD2 HIS A 52 2.040 -9.509 -1.456 1.00 0.00 H new ATOM 0 HE1 HIS A 52 0.867 -11.555 2.005 1.00 0.00 H new ATOM 760 N ARG A 53 -2.337 -9.401 -4.722 1.00 0.00 N ATOM 761 CA ARG A 53 -3.163 -8.682 -5.685 1.00 0.00 C ATOM 762 C ARG A 53 -4.628 -8.695 -5.260 1.00 0.00 C ATOM 763 O ARG A 53 -5.281 -7.652 -5.216 1.00 0.00 O ATOM 764 CB ARG A 53 -3.019 -9.302 -7.076 1.00 0.00 C ATOM 765 CG ARG A 53 -3.577 -10.712 -7.176 1.00 0.00 C ATOM 766 CD ARG A 53 -3.143 -11.393 -8.464 1.00 0.00 C ATOM 767 NE ARG A 53 -4.022 -12.505 -8.818 1.00 0.00 N ATOM 768 CZ ARG A 53 -3.682 -13.468 -9.667 1.00 0.00 C ATOM 769 NH1 ARG A 53 -2.489 -13.457 -10.246 1.00 0.00 N ATOM 770 NH2 ARG A 53 -4.537 -14.447 -9.939 1.00 0.00 N ATOM 0 H ARG A 53 -1.577 -9.940 -5.137 1.00 0.00 H new ATOM 0 HA ARG A 53 -2.821 -7.648 -5.719 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -3.527 -8.667 -7.802 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -1.964 -9.318 -7.350 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -3.240 -11.299 -6.322 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -4.665 -10.678 -7.130 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -3.136 -10.664 -9.275 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -2.122 -11.759 -8.355 1.00 0.00 H new ATOM 0 HE ARG A 53 -4.947 -12.544 -8.390 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -1.829 -12.707 -10.040 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -2.231 -14.198 -10.898 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -5.456 -14.460 -9.496 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -4.275 -15.186 -10.591 1.00 0.00 H new ATOM 784 N TYR A 54 -5.139 -9.881 -4.950 1.00 0.00 N ATOM 785 CA TYR A 54 -6.528 -10.030 -4.532 1.00 0.00 C ATOM 786 C TYR A 54 -6.946 -8.886 -3.613 1.00 0.00 C ATOM 787 O TYR A 54 -6.105 -8.235 -2.993 1.00 0.00 O ATOM 788 CB TYR A 54 -6.727 -11.370 -3.821 1.00 0.00 C ATOM 789 CG TYR A 54 -6.272 -12.561 -4.634 1.00 0.00 C ATOM 790 CD1 TYR A 54 -4.940 -12.953 -4.641 1.00 0.00 C ATOM 791 CD2 TYR A 54 -7.176 -13.294 -5.394 1.00 0.00 C ATOM 792 CE1 TYR A 54 -4.520 -14.040 -5.383 1.00 0.00 C ATOM 793 CE2 TYR A 54 -6.765 -14.383 -6.137 1.00 0.00 C ATOM 794 CZ TYR A 54 -5.436 -14.752 -6.129 1.00 0.00 C ATOM 795 OH TYR A 54 -5.021 -15.836 -6.868 1.00 0.00 O ATOM 0 H TYR A 54 -4.612 -10.754 -4.980 1.00 0.00 H new ATOM 0 HA TYR A 54 -7.155 -10.003 -5.423 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -6.182 -11.355 -2.877 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -7.783 -11.489 -3.577 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -4.220 -12.399 -4.057 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -8.217 -13.007 -5.404 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -3.480 -14.331 -5.379 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -7.480 -14.943 -6.721 1.00 0.00 H new ATOM 0 HH TYR A 54 -5.789 -16.227 -7.334 1.00 0.00 H new ATOM 805 N SER A 55 -8.251 -8.649 -3.531 1.00 0.00 N ATOM 806 CA SER A 55 -8.782 -7.582 -2.690 1.00 0.00 C ATOM 807 C SER A 55 -8.871 -8.030 -1.235 1.00 0.00 C ATOM 808 O SER A 55 -8.712 -7.227 -0.316 1.00 0.00 O ATOM 809 CB SER A 55 -10.163 -7.152 -3.188 1.00 0.00 C ATOM 810 OG SER A 55 -10.957 -8.276 -3.526 1.00 0.00 O ATOM 0 H SER A 55 -8.960 -9.181 -4.036 1.00 0.00 H new ATOM 0 HA SER A 55 -8.101 -6.733 -2.749 1.00 0.00 H new ATOM 0 HB2 SER A 55 -10.665 -6.567 -2.417 1.00 0.00 H new ATOM 0 HB3 SER A 55 -10.054 -6.505 -4.059 1.00 0.00 H new ATOM 0 HG SER A 55 -11.835 -7.974 -3.840 1.00 0.00 H new ATOM 816 N ASP A 56 -9.125 -9.318 -1.034 1.00 0.00 N ATOM 817 CA ASP A 56 -9.234 -9.875 0.310 1.00 0.00 C ATOM 818 C ASP A 56 -7.890 -10.423 0.782 1.00 0.00 C ATOM 819 O ASP A 56 -7.831 -11.263 1.680 1.00 0.00 O ATOM 820 CB ASP A 56 -10.289 -10.982 0.342 1.00 0.00 C ATOM 821 CG ASP A 56 -11.690 -10.453 0.104 1.00 0.00 C ATOM 822 OD1 ASP A 56 -12.181 -9.674 0.948 1.00 0.00 O ATOM 823 OD2 ASP A 56 -12.295 -10.818 -0.925 1.00 0.00 O ATOM 0 H ASP A 56 -9.259 -9.996 -1.784 1.00 0.00 H new ATOM 0 HA ASP A 56 -9.537 -9.075 0.985 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -10.052 -11.728 -0.416 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -10.253 -11.486 1.308 1.00 0.00 H new ATOM 828 N LYS A 57 -6.813 -9.942 0.169 1.00 0.00 N ATOM 829 CA LYS A 57 -5.470 -10.382 0.526 1.00 0.00 C ATOM 830 C LYS A 57 -4.661 -9.233 1.119 1.00 0.00 C ATOM 831 O LYS A 57 -3.870 -9.430 2.043 1.00 0.00 O ATOM 832 CB LYS A 57 -4.752 -10.944 -0.703 1.00 0.00 C ATOM 833 CG LYS A 57 -5.128 -12.381 -1.023 1.00 0.00 C ATOM 834 CD LYS A 57 -4.577 -13.346 0.013 1.00 0.00 C ATOM 835 CE LYS A 57 -5.130 -14.749 -0.182 1.00 0.00 C ATOM 836 NZ LYS A 57 -6.616 -14.778 -0.083 1.00 0.00 N ATOM 0 H LYS A 57 -6.845 -9.247 -0.577 1.00 0.00 H new ATOM 0 HA LYS A 57 -5.559 -11.166 1.278 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.980 -10.317 -1.565 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -3.675 -10.886 -0.543 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -6.213 -12.473 -1.066 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.746 -12.647 -2.009 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -3.489 -13.370 -0.053 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -4.828 -12.991 1.012 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -4.823 -15.128 -1.157 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -4.703 -15.415 0.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -6.933 -15.751 0.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -6.924 -14.160 0.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -7.030 -14.443 -0.976 1.00 0.00 H new ATOM 850 N HIS A 58 -4.864 -8.034 0.584 1.00 0.00 N ATOM 851 CA HIS A 58 -4.155 -6.853 1.062 1.00 0.00 C ATOM 852 C HIS A 58 -5.133 -5.804 1.583 1.00 0.00 C ATOM 853 O HIS A 58 -4.791 -4.629 1.707 1.00 0.00 O ATOM 854 CB HIS A 58 -3.299 -6.257 -0.057 1.00 0.00 C ATOM 855 CG HIS A 58 -4.102 -5.631 -1.155 1.00 0.00 C ATOM 856 ND1 HIS A 58 -4.121 -6.119 -2.445 1.00 0.00 N ATOM 857 CD2 HIS A 58 -4.918 -4.551 -1.151 1.00 0.00 C ATOM 858 CE1 HIS A 58 -4.913 -5.364 -3.187 1.00 0.00 C ATOM 859 NE2 HIS A 58 -5.409 -4.406 -2.425 1.00 0.00 N ATOM 0 H HIS A 58 -5.514 -7.854 -0.181 1.00 0.00 H new ATOM 0 HA HIS A 58 -3.506 -7.158 1.883 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.632 -5.507 0.367 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -2.670 -7.041 -0.479 1.00 0.00 H new ATOM 0 HD1 HIS A 58 -3.605 -6.935 -2.775 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -5.141 -3.920 -0.303 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -5.119 -5.506 -4.238 1.00 0.00 H new ATOM 867 N ASN A 59 -6.353 -6.239 1.885 1.00 0.00 N ATOM 868 CA ASN A 59 -7.382 -5.337 2.391 1.00 0.00 C ATOM 869 C ASN A 59 -7.592 -4.164 1.439 1.00 0.00 C ATOM 870 O ASN A 59 -7.575 -3.004 1.852 1.00 0.00 O ATOM 871 CB ASN A 59 -6.999 -4.820 3.779 1.00 0.00 C ATOM 872 CG ASN A 59 -6.616 -5.940 4.727 1.00 0.00 C ATOM 873 OD1 ASN A 59 -7.478 -6.585 5.324 1.00 0.00 O ATOM 874 ND2 ASN A 59 -5.317 -6.175 4.871 1.00 0.00 N ATOM 0 H ASN A 59 -6.653 -7.209 1.788 1.00 0.00 H new ATOM 0 HA ASN A 59 -8.316 -5.895 2.464 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -6.165 -4.124 3.687 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -7.835 -4.262 4.199 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -4.999 -6.915 5.497 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -4.637 -5.615 4.356 1.00 0.00 H new ATOM 881 N CYS A 60 -7.791 -4.473 0.162 1.00 0.00 N ATOM 882 CA CYS A 60 -8.006 -3.445 -0.850 1.00 0.00 C ATOM 883 C CYS A 60 -9.099 -2.474 -0.415 1.00 0.00 C ATOM 884 O CYS A 60 -10.252 -2.851 -0.203 1.00 0.00 O ATOM 885 CB CYS A 60 -8.381 -4.087 -2.187 1.00 0.00 C ATOM 886 SG CYS A 60 -8.392 -2.927 -3.591 1.00 0.00 S ATOM 0 H CYS A 60 -7.808 -5.428 -0.197 1.00 0.00 H new ATOM 0 HA CYS A 60 -7.077 -2.888 -0.970 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -7.679 -4.893 -2.401 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -9.368 -4.540 -2.096 1.00 0.00 H new ATOM 0 HG CYS A 60 -7.551 -3.333 -4.496 1.00 0.00 H new ATOM 891 N PRO A 61 -8.731 -1.191 -0.279 1.00 0.00 N ATOM 892 CA PRO A 61 -9.665 -0.138 0.130 1.00 0.00 C ATOM 893 C PRO A 61 -10.699 0.170 -0.947 1.00 0.00 C ATOM 894 O PRO A 61 -11.826 0.566 -0.645 1.00 0.00 O ATOM 895 CB PRO A 61 -8.757 1.072 0.362 1.00 0.00 C ATOM 896 CG PRO A 61 -7.566 0.822 -0.498 1.00 0.00 C ATOM 897 CD PRO A 61 -7.374 -0.670 -0.516 1.00 0.00 C ATOM 0 HA PRO A 61 -10.245 -0.426 1.006 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -9.257 2.001 0.086 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -8.476 1.161 1.411 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.724 1.207 -1.505 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -6.684 1.324 -0.099 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -6.973 -1.012 -1.470 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.678 -0.995 0.257 1.00 0.00 H new ATOM 905 N TYR A 62 -10.310 -0.013 -2.204 1.00 0.00 N ATOM 906 CA TYR A 62 -11.203 0.248 -3.326 1.00 0.00 C ATOM 907 C TYR A 62 -12.579 -0.364 -3.082 1.00 0.00 C ATOM 908 O TYR A 62 -12.796 -1.054 -2.085 1.00 0.00 O ATOM 909 CB TYR A 62 -10.607 -0.310 -4.620 1.00 0.00 C ATOM 910 CG TYR A 62 -10.669 0.656 -5.781 1.00 0.00 C ATOM 911 CD1 TYR A 62 -10.105 1.922 -5.687 1.00 0.00 C ATOM 912 CD2 TYR A 62 -11.292 0.303 -6.972 1.00 0.00 C ATOM 913 CE1 TYR A 62 -10.159 2.809 -6.745 1.00 0.00 C ATOM 914 CE2 TYR A 62 -11.350 1.183 -8.036 1.00 0.00 C ATOM 915 CZ TYR A 62 -10.782 2.435 -7.917 1.00 0.00 C ATOM 916 OH TYR A 62 -10.839 3.314 -8.974 1.00 0.00 O ATOM 0 H TYR A 62 -9.382 -0.341 -2.471 1.00 0.00 H new ATOM 0 HA TYR A 62 -11.318 1.328 -3.422 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -9.567 -0.585 -4.442 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -11.137 -1.224 -4.890 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -9.616 2.218 -4.771 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -11.738 -0.676 -7.068 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -9.716 3.790 -6.655 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -11.837 0.893 -8.955 1.00 0.00 H new ATOM 0 HH TYR A 62 -11.311 2.894 -9.723 1.00 0.00 H new ATOM 926 N ASP A 63 -13.505 -0.107 -3.998 1.00 0.00 N ATOM 927 CA ASP A 63 -14.861 -0.633 -3.885 1.00 0.00 C ATOM 928 C ASP A 63 -15.285 -1.324 -5.177 1.00 0.00 C ATOM 929 O ASP A 63 -16.300 -2.021 -5.216 1.00 0.00 O ATOM 930 CB ASP A 63 -15.841 0.491 -3.548 1.00 0.00 C ATOM 931 CG ASP A 63 -15.191 1.606 -2.751 1.00 0.00 C ATOM 932 OD1 ASP A 63 -14.506 1.300 -1.753 1.00 0.00 O ATOM 933 OD2 ASP A 63 -15.369 2.784 -3.124 1.00 0.00 O ATOM 0 H ASP A 63 -13.342 0.463 -4.828 1.00 0.00 H new ATOM 0 HA ASP A 63 -14.873 -1.368 -3.080 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -16.252 0.900 -4.471 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -16.677 0.082 -2.981 1.00 0.00 H new