USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=12 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= 0.874 USER MOD Set 1.2: A 44 CYS SG : rot -83:sc= -1.04 USER MOD Set 1.3: A 46 ASN : amide:sc= -4.28 X(o=-19,f=-19) USER MOD Set 1.4: A 58 HIS : no HE2:sc= -14.5! C(o=-19!,f=-25!) USER MOD Set 1.5: A 60 CYS SG : rot 126:sc= 0.326 USER MOD Set 2.1: A 28 CYS SG : rot 149:sc= 0.308! USER MOD Set 2.2: A 31 CYS SG : rot -54:sc= 0.755 USER MOD Set 2.3: A 49 CYS SG : rot -123:sc= -5.89! USER MOD Set 2.4: A 52 HIS : no HD1:sc= -1.82 K(o=-6.6,f=-5.8) USER MOD Single : A 30 MET CE :methyl 173:sc= -0.553 (180deg=-0.751) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot -12:sc= 0.872 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= 0.0357 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 8.516 -3.173 -5.953 1.00 0.00 N ATOM 360 CA ARG A 27 8.305 -4.075 -4.827 1.00 0.00 C ATOM 361 C ARG A 27 6.856 -4.021 -4.352 1.00 0.00 C ATOM 362 O ARG A 27 6.233 -2.959 -4.344 1.00 0.00 O ATOM 363 CB ARG A 27 9.245 -3.715 -3.675 1.00 0.00 C ATOM 364 CG ARG A 27 10.605 -4.386 -3.765 1.00 0.00 C ATOM 365 CD ARG A 27 11.369 -4.276 -2.455 1.00 0.00 C ATOM 366 NE ARG A 27 12.814 -4.256 -2.664 1.00 0.00 N ATOM 367 CZ ARG A 27 13.681 -3.800 -1.766 1.00 0.00 C ATOM 368 NH1 ARG A 27 13.250 -3.329 -0.604 1.00 0.00 N ATOM 369 NH2 ARG A 27 14.981 -3.815 -2.030 1.00 0.00 N ATOM 0 HA ARG A 27 8.522 -5.090 -5.160 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.384 -2.634 -3.655 1.00 0.00 H new ATOM 0 HB3 ARG A 27 8.774 -3.994 -2.732 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.477 -5.437 -4.025 1.00 0.00 H new ATOM 0 HG3 ARG A 27 11.186 -3.928 -4.566 1.00 0.00 H new ATOM 0 HD2 ARG A 27 11.066 -3.368 -1.934 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.107 -5.116 -1.811 1.00 0.00 H new ATOM 0 HE ARG A 27 13.178 -4.612 -3.548 1.00 0.00 H new ATOM 0 HH11 ARG A 27 12.251 -3.316 -0.398 1.00 0.00 H new ATOM 0 HH12 ARG A 27 13.917 -2.980 0.084 1.00 0.00 H new ATOM 0 HH21 ARG A 27 15.316 -4.177 -2.923 1.00 0.00 H new ATOM 0 HH22 ARG A 27 15.646 -3.465 -1.340 1.00 0.00 H new ATOM 383 N CYS A 28 6.325 -5.174 -3.958 1.00 0.00 N ATOM 384 CA CYS A 28 4.950 -5.260 -3.483 1.00 0.00 C ATOM 385 C CYS A 28 4.633 -4.115 -2.525 1.00 0.00 C ATOM 386 O CYS A 28 5.519 -3.593 -1.849 1.00 0.00 O ATOM 387 CB CYS A 28 4.712 -6.602 -2.787 1.00 0.00 C ATOM 388 SG CYS A 28 2.958 -6.967 -2.457 1.00 0.00 S ATOM 0 H CYS A 28 6.827 -6.062 -3.959 1.00 0.00 H new ATOM 0 HA CYS A 28 4.288 -5.183 -4.346 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.128 -7.398 -3.404 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.258 -6.612 -1.844 1.00 0.00 H new ATOM 0 HG CYS A 28 2.766 -8.252 -2.504 1.00 0.00 H new ATOM 393 N PHE A 29 3.362 -3.730 -2.473 1.00 0.00 N ATOM 394 CA PHE A 29 2.927 -2.646 -1.599 1.00 0.00 C ATOM 395 C PHE A 29 2.301 -3.197 -0.321 1.00 0.00 C ATOM 396 O PHE A 29 1.809 -2.441 0.517 1.00 0.00 O ATOM 397 CB PHE A 29 1.924 -1.748 -2.326 1.00 0.00 C ATOM 398 CG PHE A 29 0.737 -1.372 -1.486 1.00 0.00 C ATOM 399 CD1 PHE A 29 -0.171 -2.334 -1.076 1.00 0.00 C ATOM 400 CD2 PHE A 29 0.530 -0.055 -1.106 1.00 0.00 C ATOM 401 CE1 PHE A 29 -1.264 -1.991 -0.303 1.00 0.00 C ATOM 402 CE2 PHE A 29 -0.560 0.293 -0.332 1.00 0.00 C ATOM 403 CZ PHE A 29 -1.459 -0.676 0.069 1.00 0.00 C ATOM 0 H PHE A 29 2.616 -4.152 -3.025 1.00 0.00 H new ATOM 0 HA PHE A 29 3.803 -2.056 -1.329 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.431 -0.840 -2.651 1.00 0.00 H new ATOM 0 HB3 PHE A 29 1.576 -2.258 -3.224 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.023 -3.364 -1.364 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.228 0.707 -1.418 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -1.965 -2.751 0.010 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.709 1.322 -0.041 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.313 -0.405 0.672 1.00 0.00 H new ATOM 413 N MET A 30 2.322 -4.518 -0.180 1.00 0.00 N ATOM 414 CA MET A 30 1.757 -5.170 0.996 1.00 0.00 C ATOM 415 C MET A 30 2.828 -5.950 1.752 1.00 0.00 C ATOM 416 O MET A 30 2.927 -5.861 2.976 1.00 0.00 O ATOM 417 CB MET A 30 0.619 -6.107 0.588 1.00 0.00 C ATOM 418 CG MET A 30 0.411 -7.265 1.551 1.00 0.00 C ATOM 419 SD MET A 30 0.250 -6.724 3.263 1.00 0.00 S ATOM 420 CE MET A 30 -1.522 -6.845 3.492 1.00 0.00 C ATOM 0 H MET A 30 2.724 -5.158 -0.865 1.00 0.00 H new ATOM 0 HA MET A 30 1.362 -4.397 1.655 1.00 0.00 H new ATOM 0 HB2 MET A 30 -0.305 -5.534 0.517 1.00 0.00 H new ATOM 0 HB3 MET A 30 0.825 -6.504 -0.406 1.00 0.00 H new ATOM 0 HG2 MET A 30 -0.484 -7.816 1.262 1.00 0.00 H new ATOM 0 HG3 MET A 30 1.251 -7.955 1.470 1.00 0.00 H new ATOM 0 HE1 MET A 30 -1.767 -6.663 4.538 1.00 0.00 H new ATOM 0 HE2 MET A 30 -2.021 -6.103 2.868 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.858 -7.842 3.209 1.00 0.00 H new ATOM 430 N CYS A 31 3.628 -6.713 1.016 1.00 0.00 N ATOM 431 CA CYS A 31 4.692 -7.510 1.616 1.00 0.00 C ATOM 432 C CYS A 31 6.061 -6.919 1.295 1.00 0.00 C ATOM 433 O CYS A 31 7.062 -7.267 1.924 1.00 0.00 O ATOM 434 CB CYS A 31 4.618 -8.955 1.119 1.00 0.00 C ATOM 435 SG CYS A 31 4.926 -9.143 -0.666 1.00 0.00 S ATOM 0 H CYS A 31 3.560 -6.797 0.002 1.00 0.00 H new ATOM 0 HA CYS A 31 4.555 -7.498 2.697 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.345 -9.554 1.667 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.632 -9.358 1.351 1.00 0.00 H new ATOM 0 HG CYS A 31 4.128 -8.360 -1.329 1.00 0.00 H new ATOM 440 N ARG A 32 6.098 -6.024 0.314 1.00 0.00 N ATOM 441 CA ARG A 32 7.345 -5.385 -0.092 1.00 0.00 C ATOM 442 C ARG A 32 8.341 -6.418 -0.610 1.00 0.00 C ATOM 443 O ARG A 32 9.470 -6.506 -0.125 1.00 0.00 O ATOM 444 CB ARG A 32 7.954 -4.617 1.082 1.00 0.00 C ATOM 445 CG ARG A 32 7.105 -3.446 1.550 1.00 0.00 C ATOM 446 CD ARG A 32 6.127 -3.866 2.636 1.00 0.00 C ATOM 447 NE ARG A 32 6.701 -3.729 3.972 1.00 0.00 N ATOM 448 CZ ARG A 32 6.219 -4.347 5.045 1.00 0.00 C ATOM 449 NH1 ARG A 32 5.162 -5.139 4.939 1.00 0.00 N ATOM 450 NH2 ARG A 32 6.796 -4.172 6.227 1.00 0.00 N ATOM 0 H ARG A 32 5.279 -5.724 -0.215 1.00 0.00 H new ATOM 0 HA ARG A 32 7.121 -4.686 -0.898 1.00 0.00 H new ATOM 0 HB2 ARG A 32 8.103 -5.303 1.916 1.00 0.00 H new ATOM 0 HB3 ARG A 32 8.938 -4.249 0.793 1.00 0.00 H new ATOM 0 HG2 ARG A 32 7.752 -2.654 1.928 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.556 -3.032 0.704 1.00 0.00 H new ATOM 0 HD2 ARG A 32 5.224 -3.259 2.565 1.00 0.00 H new ATOM 0 HD3 ARG A 32 5.828 -4.902 2.474 1.00 0.00 H new ATOM 0 HE ARG A 32 7.516 -3.126 4.088 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.716 -5.276 4.032 1.00 0.00 H new ATOM 0 HH12 ARG A 32 4.794 -5.612 5.765 1.00 0.00 H new ATOM 0 HH21 ARG A 32 7.610 -3.563 6.312 1.00 0.00 H new ATOM 0 HH22 ARG A 32 6.426 -4.647 7.051 1.00 0.00 H new ATOM 464 N LYS A 33 7.917 -7.200 -1.597 1.00 0.00 N ATOM 465 CA LYS A 33 8.771 -8.226 -2.182 1.00 0.00 C ATOM 466 C LYS A 33 9.115 -7.888 -3.629 1.00 0.00 C ATOM 467 O LYS A 33 8.292 -7.339 -4.362 1.00 0.00 O ATOM 468 CB LYS A 33 8.081 -9.591 -2.116 1.00 0.00 C ATOM 469 CG LYS A 33 8.728 -10.643 -3.000 1.00 0.00 C ATOM 470 CD LYS A 33 7.787 -11.806 -3.263 1.00 0.00 C ATOM 471 CE LYS A 33 8.465 -12.899 -4.075 1.00 0.00 C ATOM 472 NZ LYS A 33 9.283 -13.801 -3.217 1.00 0.00 N ATOM 0 H LYS A 33 6.986 -7.142 -2.009 1.00 0.00 H new ATOM 0 HA LYS A 33 9.696 -8.265 -1.607 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.087 -9.942 -1.084 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.037 -9.476 -2.408 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.024 -10.192 -3.947 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.637 -11.010 -2.524 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.441 -12.217 -2.315 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.906 -11.449 -3.796 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.709 -13.484 -4.599 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.101 -12.445 -4.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 9.728 -14.532 -3.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 10.021 -13.248 -2.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.672 -14.254 -2.508 1.00 0.00 H new ATOM 486 N LYS A 34 10.335 -8.221 -4.035 1.00 0.00 N ATOM 487 CA LYS A 34 10.789 -7.955 -5.395 1.00 0.00 C ATOM 488 C LYS A 34 9.840 -8.576 -6.416 1.00 0.00 C ATOM 489 O LYS A 34 9.797 -9.795 -6.578 1.00 0.00 O ATOM 490 CB LYS A 34 12.203 -8.502 -5.600 1.00 0.00 C ATOM 491 CG LYS A 34 12.722 -8.332 -7.017 1.00 0.00 C ATOM 492 CD LYS A 34 13.178 -6.906 -7.276 1.00 0.00 C ATOM 493 CE LYS A 34 14.520 -6.621 -6.618 1.00 0.00 C ATOM 494 NZ LYS A 34 15.660 -7.006 -7.496 1.00 0.00 N ATOM 0 H LYS A 34 11.028 -8.676 -3.441 1.00 0.00 H new ATOM 0 HA LYS A 34 10.799 -6.875 -5.543 1.00 0.00 H new ATOM 0 HB2 LYS A 34 12.881 -7.999 -4.911 1.00 0.00 H new ATOM 0 HB3 LYS A 34 12.215 -9.561 -5.343 1.00 0.00 H new ATOM 0 HG2 LYS A 34 13.553 -9.017 -7.186 1.00 0.00 H new ATOM 0 HG3 LYS A 34 11.939 -8.599 -7.727 1.00 0.00 H new ATOM 0 HD2 LYS A 34 13.255 -6.737 -8.350 1.00 0.00 H new ATOM 0 HD3 LYS A 34 12.430 -6.209 -6.897 1.00 0.00 H new ATOM 0 HE2 LYS A 34 14.589 -5.560 -6.377 1.00 0.00 H new ATOM 0 HE3 LYS A 34 14.586 -7.166 -5.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 16.557 -6.796 -7.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 15.609 -8.023 -7.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 15.611 -6.467 -8.384 1.00 0.00 H new ATOM 508 N VAL A 35 9.080 -7.728 -7.103 1.00 0.00 N ATOM 509 CA VAL A 35 8.134 -8.194 -8.110 1.00 0.00 C ATOM 510 C VAL A 35 8.700 -8.025 -9.515 1.00 0.00 C ATOM 511 O VAL A 35 8.572 -8.912 -10.358 1.00 0.00 O ATOM 512 CB VAL A 35 6.795 -7.438 -8.013 1.00 0.00 C ATOM 513 CG1 VAL A 35 6.264 -7.473 -6.589 1.00 0.00 C ATOM 514 CG2 VAL A 35 6.957 -6.005 -8.496 1.00 0.00 C ATOM 0 H VAL A 35 9.101 -6.716 -6.980 1.00 0.00 H new ATOM 0 HA VAL A 35 7.960 -9.253 -7.917 1.00 0.00 H new ATOM 0 HB VAL A 35 6.069 -7.934 -8.657 1.00 0.00 H new ATOM 0 HG11 VAL A 35 5.318 -6.934 -6.540 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.108 -8.508 -6.284 1.00 0.00 H new ATOM 0 HG13 VAL A 35 6.985 -7.002 -5.920 1.00 0.00 H new ATOM 0 HG21 VAL A 35 6.002 -5.485 -8.421 1.00 0.00 H new ATOM 0 HG22 VAL A 35 7.697 -5.495 -7.880 1.00 0.00 H new ATOM 0 HG23 VAL A 35 7.288 -6.006 -9.534 1.00 0.00 H new ATOM 524 N GLY A 36 9.328 -6.879 -9.761 1.00 0.00 N ATOM 525 CA GLY A 36 9.905 -6.615 -11.066 1.00 0.00 C ATOM 526 C GLY A 36 8.851 -6.445 -12.143 1.00 0.00 C ATOM 527 O GLY A 36 8.159 -5.427 -12.189 1.00 0.00 O ATOM 0 H GLY A 36 9.447 -6.129 -9.080 1.00 0.00 H new ATOM 0 HA2 GLY A 36 10.516 -5.714 -11.014 1.00 0.00 H new ATOM 0 HA3 GLY A 36 10.570 -7.435 -11.339 1.00 0.00 H new ATOM 531 N LEU A 37 8.729 -7.443 -13.011 1.00 0.00 N ATOM 532 CA LEU A 37 7.753 -7.399 -14.094 1.00 0.00 C ATOM 533 C LEU A 37 6.460 -8.101 -13.691 1.00 0.00 C ATOM 534 O LEU A 37 5.368 -7.694 -14.089 1.00 0.00 O ATOM 535 CB LEU A 37 8.329 -8.049 -15.353 1.00 0.00 C ATOM 536 CG LEU A 37 7.885 -7.443 -16.685 1.00 0.00 C ATOM 537 CD1 LEU A 37 8.875 -7.790 -17.786 1.00 0.00 C ATOM 538 CD2 LEU A 37 6.488 -7.924 -17.051 1.00 0.00 C ATOM 0 H LEU A 37 9.293 -8.292 -12.986 1.00 0.00 H new ATOM 0 HA LEU A 37 7.527 -6.354 -14.304 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.416 -7.999 -15.298 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.058 -9.105 -15.349 1.00 0.00 H new ATOM 0 HG LEU A 37 7.858 -6.359 -16.577 1.00 0.00 H new ATOM 0 HD11 LEU A 37 8.542 -7.350 -18.726 1.00 0.00 H new ATOM 0 HD12 LEU A 37 9.858 -7.396 -17.529 1.00 0.00 H new ATOM 0 HD13 LEU A 37 8.935 -8.873 -17.893 1.00 0.00 H new ATOM 0 HD21 LEU A 37 6.189 -7.483 -18.002 1.00 0.00 H new ATOM 0 HD22 LEU A 37 6.489 -9.010 -17.140 1.00 0.00 H new ATOM 0 HD23 LEU A 37 5.785 -7.624 -16.274 1.00 0.00 H new ATOM 550 N THR A 38 6.591 -9.159 -12.896 1.00 0.00 N ATOM 551 CA THR A 38 5.434 -9.918 -12.438 1.00 0.00 C ATOM 552 C THR A 38 4.523 -9.060 -11.568 1.00 0.00 C ATOM 553 O THR A 38 3.452 -9.499 -11.151 1.00 0.00 O ATOM 554 CB THR A 38 5.860 -11.165 -11.640 1.00 0.00 C ATOM 555 OG1 THR A 38 6.746 -10.789 -10.580 1.00 0.00 O ATOM 556 CG2 THR A 38 6.546 -12.178 -12.545 1.00 0.00 C ATOM 0 H THR A 38 7.487 -9.509 -12.556 1.00 0.00 H new ATOM 0 HA THR A 38 4.891 -10.233 -13.329 1.00 0.00 H new ATOM 0 HB THR A 38 4.965 -11.624 -11.220 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.043 -9.865 -10.714 1.00 0.00 H new ATOM 0 HG21 THR A 38 6.838 -13.050 -11.960 1.00 0.00 H new ATOM 0 HG22 THR A 38 5.860 -12.484 -13.334 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.433 -11.726 -12.990 1.00 0.00 H new ATOM 564 N GLY A 39 4.955 -7.831 -11.298 1.00 0.00 N ATOM 565 CA GLY A 39 4.166 -6.930 -10.479 1.00 0.00 C ATOM 566 C GLY A 39 2.687 -6.996 -10.806 1.00 0.00 C ATOM 567 O GLY A 39 2.301 -7.447 -11.884 1.00 0.00 O ATOM 0 H GLY A 39 5.838 -7.444 -11.632 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.314 -7.176 -9.427 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.521 -5.909 -10.621 1.00 0.00 H new ATOM 571 N PHE A 40 1.856 -6.546 -9.871 1.00 0.00 N ATOM 572 CA PHE A 40 0.410 -6.558 -10.064 1.00 0.00 C ATOM 573 C PHE A 40 -0.203 -5.220 -9.662 1.00 0.00 C ATOM 574 O PHE A 40 -0.187 -4.845 -8.489 1.00 0.00 O ATOM 575 CB PHE A 40 -0.225 -7.688 -9.251 1.00 0.00 C ATOM 576 CG PHE A 40 -1.342 -8.389 -9.970 1.00 0.00 C ATOM 577 CD1 PHE A 40 -2.632 -7.886 -9.930 1.00 0.00 C ATOM 578 CD2 PHE A 40 -1.101 -9.550 -10.686 1.00 0.00 C ATOM 579 CE1 PHE A 40 -3.662 -8.530 -10.590 1.00 0.00 C ATOM 580 CE2 PHE A 40 -2.126 -10.198 -11.349 1.00 0.00 C ATOM 581 CZ PHE A 40 -3.408 -9.687 -11.301 1.00 0.00 C ATOM 0 H PHE A 40 2.159 -6.169 -8.973 1.00 0.00 H new ATOM 0 HA PHE A 40 0.211 -6.725 -11.122 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.544 -8.416 -8.994 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -0.605 -7.281 -8.314 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.835 -6.981 -9.377 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -0.100 -9.954 -10.727 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -4.664 -8.129 -10.550 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -1.925 -11.103 -11.904 1.00 0.00 H new ATOM 0 HZ PHE A 40 -4.211 -10.191 -11.818 1.00 0.00 H new ATOM 591 N ASP A 41 -0.742 -4.504 -10.643 1.00 0.00 N ATOM 592 CA ASP A 41 -1.362 -3.208 -10.392 1.00 0.00 C ATOM 593 C ASP A 41 -2.833 -3.371 -10.024 1.00 0.00 C ATOM 594 O ASP A 41 -3.640 -3.826 -10.835 1.00 0.00 O ATOM 595 CB ASP A 41 -1.227 -2.308 -11.622 1.00 0.00 C ATOM 596 CG ASP A 41 -2.119 -2.753 -12.765 1.00 0.00 C ATOM 597 OD1 ASP A 41 -1.748 -3.717 -13.466 1.00 0.00 O ATOM 598 OD2 ASP A 41 -3.188 -2.137 -12.957 1.00 0.00 O ATOM 0 H ASP A 41 -0.762 -4.799 -11.619 1.00 0.00 H new ATOM 0 HA ASP A 41 -0.846 -2.742 -9.552 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.477 -1.283 -11.348 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -0.189 -2.305 -11.955 1.00 0.00 H new ATOM 603 N CYS A 42 -3.176 -2.997 -8.796 1.00 0.00 N ATOM 604 CA CYS A 42 -4.549 -3.103 -8.319 1.00 0.00 C ATOM 605 C CYS A 42 -5.344 -1.848 -8.668 1.00 0.00 C ATOM 606 O CYS A 42 -4.775 -0.827 -9.052 1.00 0.00 O ATOM 607 CB CYS A 42 -4.570 -3.328 -6.806 1.00 0.00 C ATOM 608 SG CYS A 42 -6.206 -3.778 -6.143 1.00 0.00 S ATOM 0 H CYS A 42 -2.521 -2.617 -8.113 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.014 -3.956 -8.813 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.860 -4.116 -6.557 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -4.226 -2.421 -6.310 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.193 -5.021 -5.763 1.00 0.00 H new ATOM 613 N ARG A 43 -6.664 -1.934 -8.533 1.00 0.00 N ATOM 614 CA ARG A 43 -7.537 -0.807 -8.835 1.00 0.00 C ATOM 615 C ARG A 43 -7.278 0.354 -7.879 1.00 0.00 C ATOM 616 O ARG A 43 -7.399 1.521 -8.254 1.00 0.00 O ATOM 617 CB ARG A 43 -9.004 -1.233 -8.750 1.00 0.00 C ATOM 618 CG ARG A 43 -9.309 -2.517 -9.504 1.00 0.00 C ATOM 619 CD ARG A 43 -9.549 -2.252 -10.982 1.00 0.00 C ATOM 620 NE ARG A 43 -8.298 -2.159 -11.731 1.00 0.00 N ATOM 621 CZ ARG A 43 -8.219 -2.301 -13.049 1.00 0.00 C ATOM 622 NH1 ARG A 43 -9.312 -2.540 -13.761 1.00 0.00 N ATOM 623 NH2 ARG A 43 -7.044 -2.203 -13.659 1.00 0.00 N ATOM 0 H ARG A 43 -7.151 -2.772 -8.217 1.00 0.00 H new ATOM 0 HA ARG A 43 -7.320 -0.475 -9.850 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -9.276 -1.363 -7.702 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -9.630 -0.432 -9.144 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -8.479 -3.214 -9.388 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -10.188 -2.994 -9.071 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -10.163 -3.051 -11.399 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -10.111 -1.325 -11.098 1.00 0.00 H new ATOM 0 HE ARG A 43 -7.439 -1.975 -11.213 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -10.217 -2.615 -13.296 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -9.248 -2.649 -14.773 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -6.201 -2.019 -13.115 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -6.984 -2.312 -14.671 1.00 0.00 H new ATOM 637 N CYS A 44 -6.921 0.026 -6.642 1.00 0.00 N ATOM 638 CA CYS A 44 -6.646 1.040 -5.631 1.00 0.00 C ATOM 639 C CYS A 44 -5.407 1.852 -5.999 1.00 0.00 C ATOM 640 O CYS A 44 -5.054 2.811 -5.313 1.00 0.00 O ATOM 641 CB CYS A 44 -6.451 0.385 -4.262 1.00 0.00 C ATOM 642 SG CYS A 44 -5.010 -0.726 -4.166 1.00 0.00 S ATOM 0 H CYS A 44 -6.815 -0.934 -6.315 1.00 0.00 H new ATOM 0 HA CYS A 44 -7.501 1.714 -5.586 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -6.344 1.166 -3.509 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -7.349 -0.180 -4.010 1.00 0.00 H new ATOM 0 HG CYS A 44 -5.332 -1.895 -4.634 1.00 0.00 H new ATOM 647 N GLY A 45 -4.751 1.461 -7.087 1.00 0.00 N ATOM 648 CA GLY A 45 -3.560 2.163 -7.528 1.00 0.00 C ATOM 649 C GLY A 45 -2.326 1.757 -6.747 1.00 0.00 C ATOM 650 O GLY A 45 -1.543 2.607 -6.325 1.00 0.00 O ATOM 0 H GLY A 45 -5.023 0.670 -7.671 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -3.397 1.966 -8.588 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.715 3.237 -7.424 1.00 0.00 H new ATOM 654 N ASN A 46 -2.152 0.454 -6.554 1.00 0.00 N ATOM 655 CA ASN A 46 -1.005 -0.063 -5.816 1.00 0.00 C ATOM 656 C ASN A 46 -0.337 -1.203 -6.579 1.00 0.00 C ATOM 657 O ASN A 46 -0.861 -1.682 -7.585 1.00 0.00 O ATOM 658 CB ASN A 46 -1.439 -0.547 -4.431 1.00 0.00 C ATOM 659 CG ASN A 46 -1.443 0.569 -3.404 1.00 0.00 C ATOM 660 OD1 ASN A 46 -0.566 1.432 -3.406 1.00 0.00 O ATOM 661 ND2 ASN A 46 -2.434 0.554 -2.519 1.00 0.00 N ATOM 0 H ASN A 46 -2.790 -0.263 -6.898 1.00 0.00 H new ATOM 0 HA ASN A 46 -0.284 0.746 -5.701 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -2.437 -0.980 -4.497 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -0.768 -1.340 -4.099 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -2.489 1.278 -1.803 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -3.139 -0.182 -2.556 1.00 0.00 H new ATOM 668 N LEU A 47 0.823 -1.632 -6.093 1.00 0.00 N ATOM 669 CA LEU A 47 1.564 -2.717 -6.729 1.00 0.00 C ATOM 670 C LEU A 47 1.662 -3.925 -5.802 1.00 0.00 C ATOM 671 O LEU A 47 2.010 -3.794 -4.629 1.00 0.00 O ATOM 672 CB LEU A 47 2.965 -2.243 -7.118 1.00 0.00 C ATOM 673 CG LEU A 47 3.978 -3.342 -7.442 1.00 0.00 C ATOM 674 CD1 LEU A 47 3.582 -4.075 -8.714 1.00 0.00 C ATOM 675 CD2 LEU A 47 5.376 -2.755 -7.577 1.00 0.00 C ATOM 0 H LEU A 47 1.271 -1.246 -5.262 1.00 0.00 H new ATOM 0 HA LEU A 47 1.025 -3.015 -7.628 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.878 -1.589 -7.986 1.00 0.00 H new ATOM 0 HB3 LEU A 47 3.362 -1.639 -6.302 1.00 0.00 H new ATOM 0 HG LEU A 47 3.983 -4.058 -6.621 1.00 0.00 H new ATOM 0 HD11 LEU A 47 4.314 -4.853 -8.929 1.00 0.00 H new ATOM 0 HD12 LEU A 47 2.599 -4.528 -8.582 1.00 0.00 H new ATOM 0 HD13 LEU A 47 3.548 -3.370 -9.545 1.00 0.00 H new ATOM 0 HD21 LEU A 47 6.084 -3.551 -7.808 1.00 0.00 H new ATOM 0 HD22 LEU A 47 5.385 -2.018 -8.380 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.661 -2.276 -6.641 1.00 0.00 H new ATOM 687 N PHE A 48 1.354 -5.101 -6.339 1.00 0.00 N ATOM 688 CA PHE A 48 1.409 -6.333 -5.561 1.00 0.00 C ATOM 689 C PHE A 48 2.197 -7.410 -6.301 1.00 0.00 C ATOM 690 O PHE A 48 2.296 -7.389 -7.529 1.00 0.00 O ATOM 691 CB PHE A 48 -0.005 -6.836 -5.262 1.00 0.00 C ATOM 692 CG PHE A 48 -0.860 -5.830 -4.547 1.00 0.00 C ATOM 693 CD1 PHE A 48 -1.533 -4.846 -5.254 1.00 0.00 C ATOM 694 CD2 PHE A 48 -0.992 -5.868 -3.168 1.00 0.00 C ATOM 695 CE1 PHE A 48 -2.320 -3.918 -4.598 1.00 0.00 C ATOM 696 CE2 PHE A 48 -1.778 -4.943 -2.507 1.00 0.00 C ATOM 697 CZ PHE A 48 -2.444 -3.967 -3.223 1.00 0.00 C ATOM 0 H PHE A 48 1.064 -5.227 -7.309 1.00 0.00 H new ATOM 0 HA PHE A 48 1.917 -6.117 -4.621 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -0.489 -7.112 -6.199 1.00 0.00 H new ATOM 0 HB3 PHE A 48 0.060 -7.741 -4.658 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -1.442 -4.804 -6.329 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.475 -6.629 -2.603 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -2.838 -3.155 -5.160 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -1.871 -4.983 -1.432 1.00 0.00 H new ATOM 0 HZ PHE A 48 -3.060 -3.244 -2.709 1.00 0.00 H new ATOM 707 N CYS A 49 2.758 -8.348 -5.547 1.00 0.00 N ATOM 708 CA CYS A 49 3.539 -9.433 -6.129 1.00 0.00 C ATOM 709 C CYS A 49 2.632 -10.567 -6.596 1.00 0.00 C ATOM 710 O CYS A 49 3.061 -11.714 -6.708 1.00 0.00 O ATOM 711 CB CYS A 49 4.553 -9.962 -5.112 1.00 0.00 C ATOM 712 SG CYS A 49 3.800 -10.713 -3.633 1.00 0.00 S ATOM 0 H CYS A 49 2.686 -8.379 -4.530 1.00 0.00 H new ATOM 0 HA CYS A 49 4.073 -9.039 -6.994 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.188 -10.702 -5.599 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.201 -9.142 -4.801 1.00 0.00 H new ATOM 0 HG CYS A 49 4.240 -10.111 -2.568 1.00 0.00 H new ATOM 717 N GLY A 50 1.373 -10.236 -6.868 1.00 0.00 N ATOM 718 CA GLY A 50 0.424 -11.237 -7.321 1.00 0.00 C ATOM 719 C GLY A 50 -0.126 -12.071 -6.181 1.00 0.00 C ATOM 720 O GLY A 50 -1.260 -12.549 -6.242 1.00 0.00 O ATOM 0 H GLY A 50 0.993 -9.293 -6.783 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -0.400 -10.745 -7.838 1.00 0.00 H new ATOM 0 HA3 GLY A 50 0.909 -11.892 -8.045 1.00 0.00 H new ATOM 724 N LEU A 51 0.678 -12.249 -5.138 1.00 0.00 N ATOM 725 CA LEU A 51 0.265 -13.033 -3.979 1.00 0.00 C ATOM 726 C LEU A 51 -0.760 -12.273 -3.144 1.00 0.00 C ATOM 727 O LEU A 51 -1.545 -12.873 -2.409 1.00 0.00 O ATOM 728 CB LEU A 51 1.480 -13.385 -3.119 1.00 0.00 C ATOM 729 CG LEU A 51 2.612 -14.129 -3.828 1.00 0.00 C ATOM 730 CD1 LEU A 51 3.958 -13.750 -3.229 1.00 0.00 C ATOM 731 CD2 LEU A 51 2.395 -15.633 -3.748 1.00 0.00 C ATOM 0 H LEU A 51 1.619 -11.861 -5.071 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.197 -13.952 -4.339 1.00 0.00 H new ATOM 0 HB2 LEU A 51 1.884 -12.463 -2.702 1.00 0.00 H new ATOM 0 HB3 LEU A 51 1.142 -13.993 -2.280 1.00 0.00 H new ATOM 0 HG LEU A 51 2.610 -13.837 -4.878 1.00 0.00 H new ATOM 0 HD11 LEU A 51 4.751 -14.289 -3.746 1.00 0.00 H new ATOM 0 HD12 LEU A 51 4.117 -12.677 -3.340 1.00 0.00 H new ATOM 0 HD13 LEU A 51 3.972 -14.011 -2.171 1.00 0.00 H new ATOM 0 HD21 LEU A 51 3.210 -16.146 -4.258 1.00 0.00 H new ATOM 0 HD22 LEU A 51 2.369 -15.942 -2.703 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.450 -15.890 -4.226 1.00 0.00 H new ATOM 743 N HIS A 52 -0.749 -10.949 -3.264 1.00 0.00 N ATOM 744 CA HIS A 52 -1.681 -10.106 -2.522 1.00 0.00 C ATOM 745 C HIS A 52 -2.579 -9.321 -3.473 1.00 0.00 C ATOM 746 O HIS A 52 -3.515 -8.647 -3.044 1.00 0.00 O ATOM 747 CB HIS A 52 -0.917 -9.144 -1.612 1.00 0.00 C ATOM 748 CG HIS A 52 -0.121 -9.832 -0.546 1.00 0.00 C ATOM 749 ND1 HIS A 52 1.242 -10.019 -0.627 1.00 0.00 N ATOM 750 CD2 HIS A 52 -0.505 -10.377 0.632 1.00 0.00 C ATOM 751 CE1 HIS A 52 1.663 -10.651 0.454 1.00 0.00 C ATOM 752 NE2 HIS A 52 0.622 -10.880 1.234 1.00 0.00 N ATOM 0 H HIS A 52 -0.106 -10.437 -3.867 1.00 0.00 H new ATOM 0 HA HIS A 52 -2.309 -10.753 -1.909 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -0.246 -8.537 -2.220 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.625 -8.462 -1.142 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.510 -10.410 1.025 1.00 0.00 H new ATOM 0 HE1 HIS A 52 2.684 -10.932 0.664 1.00 0.00 H new ATOM 0 HE2 HIS A 52 0.651 -11.354 2.137 1.00 0.00 H new ATOM 760 N ARG A 53 -2.287 -9.414 -4.767 1.00 0.00 N ATOM 761 CA ARG A 53 -3.067 -8.710 -5.778 1.00 0.00 C ATOM 762 C ARG A 53 -4.545 -8.681 -5.401 1.00 0.00 C ATOM 763 O ARG A 53 -5.186 -7.630 -5.443 1.00 0.00 O ATOM 764 CB ARG A 53 -2.891 -9.378 -7.143 1.00 0.00 C ATOM 765 CG ARG A 53 -3.440 -10.794 -7.204 1.00 0.00 C ATOM 766 CD ARG A 53 -2.991 -11.511 -8.468 1.00 0.00 C ATOM 767 NE ARG A 53 -3.817 -12.681 -8.756 1.00 0.00 N ATOM 768 CZ ARG A 53 -3.413 -13.699 -9.507 1.00 0.00 C ATOM 769 NH1 ARG A 53 -2.200 -13.692 -10.041 1.00 0.00 N ATOM 770 NH2 ARG A 53 -4.223 -14.728 -9.723 1.00 0.00 N ATOM 0 H ARG A 53 -1.517 -9.969 -5.139 1.00 0.00 H new ATOM 0 HA ARG A 53 -2.704 -7.684 -5.833 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -3.387 -8.772 -7.901 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -1.831 -9.397 -7.394 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -3.107 -11.353 -6.329 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -4.529 -10.765 -7.168 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -3.033 -10.821 -9.311 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -1.951 -11.819 -8.360 1.00 0.00 H new ATOM 0 HE ARG A 53 -4.756 -12.718 -8.358 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -1.574 -12.904 -9.875 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -1.892 -14.475 -10.617 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -5.157 -14.737 -9.312 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -3.912 -15.510 -10.300 1.00 0.00 H new ATOM 784 N TYR A 54 -5.080 -9.840 -5.034 1.00 0.00 N ATOM 785 CA TYR A 54 -6.483 -9.947 -4.652 1.00 0.00 C ATOM 786 C TYR A 54 -6.888 -8.797 -3.736 1.00 0.00 C ATOM 787 O TYR A 54 -6.048 -8.197 -3.066 1.00 0.00 O ATOM 788 CB TYR A 54 -6.743 -11.284 -3.956 1.00 0.00 C ATOM 789 CG TYR A 54 -6.258 -12.481 -4.743 1.00 0.00 C ATOM 790 CD1 TYR A 54 -4.924 -12.870 -4.703 1.00 0.00 C ATOM 791 CD2 TYR A 54 -7.133 -13.224 -5.526 1.00 0.00 C ATOM 792 CE1 TYR A 54 -4.477 -13.962 -5.420 1.00 0.00 C ATOM 793 CE2 TYR A 54 -6.695 -14.318 -6.246 1.00 0.00 C ATOM 794 CZ TYR A 54 -5.366 -14.683 -6.190 1.00 0.00 C ATOM 795 OH TYR A 54 -4.924 -15.772 -6.906 1.00 0.00 O ATOM 0 H TYR A 54 -4.563 -10.719 -4.993 1.00 0.00 H new ATOM 0 HA TYR A 54 -7.085 -9.894 -5.559 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -6.254 -11.278 -2.982 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -7.813 -11.388 -3.775 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -4.225 -12.308 -4.101 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -8.174 -12.941 -5.572 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -3.437 -14.250 -5.378 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -7.389 -14.884 -6.849 1.00 0.00 H new ATOM 0 HH TYR A 54 -5.675 -16.169 -7.394 1.00 0.00 H new ATOM 805 N SER A 55 -8.183 -8.495 -3.713 1.00 0.00 N ATOM 806 CA SER A 55 -8.701 -7.415 -2.882 1.00 0.00 C ATOM 807 C SER A 55 -8.886 -7.880 -1.440 1.00 0.00 C ATOM 808 O SER A 55 -8.752 -7.095 -0.501 1.00 0.00 O ATOM 809 CB SER A 55 -10.031 -6.907 -3.441 1.00 0.00 C ATOM 810 OG SER A 55 -10.821 -7.976 -3.931 1.00 0.00 O ATOM 0 H SER A 55 -8.892 -8.983 -4.260 1.00 0.00 H new ATOM 0 HA SER A 55 -7.976 -6.601 -2.893 1.00 0.00 H new ATOM 0 HB2 SER A 55 -10.577 -6.375 -2.662 1.00 0.00 H new ATOM 0 HB3 SER A 55 -9.843 -6.193 -4.243 1.00 0.00 H new ATOM 0 HG SER A 55 -11.666 -7.624 -4.281 1.00 0.00 H new ATOM 816 N ASP A 56 -9.196 -9.161 -1.274 1.00 0.00 N ATOM 817 CA ASP A 56 -9.399 -9.732 0.053 1.00 0.00 C ATOM 818 C ASP A 56 -8.100 -10.317 0.597 1.00 0.00 C ATOM 819 O ASP A 56 -8.113 -11.144 1.509 1.00 0.00 O ATOM 820 CB ASP A 56 -10.480 -10.813 0.006 1.00 0.00 C ATOM 821 CG ASP A 56 -11.872 -10.250 0.218 1.00 0.00 C ATOM 822 OD1 ASP A 56 -12.159 -9.161 -0.321 1.00 0.00 O ATOM 823 OD2 ASP A 56 -12.673 -10.898 0.924 1.00 0.00 O ATOM 0 H ASP A 56 -9.312 -9.823 -2.041 1.00 0.00 H new ATOM 0 HA ASP A 56 -9.724 -8.933 0.720 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -10.440 -11.321 -0.957 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -10.274 -11.562 0.770 1.00 0.00 H new ATOM 828 N LYS A 57 -6.979 -9.884 0.031 1.00 0.00 N ATOM 829 CA LYS A 57 -5.670 -10.364 0.459 1.00 0.00 C ATOM 830 C LYS A 57 -4.874 -9.249 1.129 1.00 0.00 C ATOM 831 O LYS A 57 -4.174 -9.479 2.116 1.00 0.00 O ATOM 832 CB LYS A 57 -4.890 -10.914 -0.738 1.00 0.00 C ATOM 833 CG LYS A 57 -5.261 -12.341 -1.102 1.00 0.00 C ATOM 834 CD LYS A 57 -4.787 -13.327 -0.048 1.00 0.00 C ATOM 835 CE LYS A 57 -5.286 -14.734 -0.338 1.00 0.00 C ATOM 836 NZ LYS A 57 -4.817 -15.710 0.685 1.00 0.00 N ATOM 0 H LYS A 57 -6.950 -9.201 -0.726 1.00 0.00 H new ATOM 0 HA LYS A 57 -5.823 -11.163 1.184 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -5.064 -10.271 -1.601 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -3.823 -10.870 -0.517 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -6.342 -12.419 -1.214 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.821 -12.598 -2.066 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -3.698 -13.326 -0.011 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -5.139 -13.010 0.933 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.376 -14.734 -0.368 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -4.940 -15.046 -1.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -5.178 -16.657 0.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -3.777 -15.729 0.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -5.168 -15.426 1.622 1.00 0.00 H new ATOM 850 N HIS A 58 -4.987 -8.040 0.589 1.00 0.00 N ATOM 851 CA HIS A 58 -4.279 -6.888 1.137 1.00 0.00 C ATOM 852 C HIS A 58 -5.262 -5.851 1.672 1.00 0.00 C ATOM 853 O HIS A 58 -4.909 -4.687 1.859 1.00 0.00 O ATOM 854 CB HIS A 58 -3.384 -6.258 0.070 1.00 0.00 C ATOM 855 CG HIS A 58 -4.146 -5.559 -1.014 1.00 0.00 C ATOM 856 ND1 HIS A 58 -4.191 -6.012 -2.315 1.00 0.00 N ATOM 857 CD2 HIS A 58 -4.896 -4.433 -0.983 1.00 0.00 C ATOM 858 CE1 HIS A 58 -4.935 -5.195 -3.039 1.00 0.00 C ATOM 859 NE2 HIS A 58 -5.375 -4.228 -2.254 1.00 0.00 N ATOM 0 H HIS A 58 -5.562 -7.832 -0.227 1.00 0.00 H new ATOM 0 HA HIS A 58 -3.657 -7.233 1.963 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.710 -5.546 0.547 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -2.763 -7.035 -0.376 1.00 0.00 H new ATOM 0 HD1 HIS A 58 -3.723 -6.848 -2.664 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -5.083 -3.811 -0.120 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -5.147 -5.300 -4.093 1.00 0.00 H new ATOM 867 N ASN A 59 -6.496 -6.281 1.914 1.00 0.00 N ATOM 868 CA ASN A 59 -7.530 -5.388 2.426 1.00 0.00 C ATOM 869 C ASN A 59 -7.711 -4.183 1.508 1.00 0.00 C ATOM 870 O ASN A 59 -7.703 -3.038 1.960 1.00 0.00 O ATOM 871 CB ASN A 59 -7.174 -4.919 3.838 1.00 0.00 C ATOM 872 CG ASN A 59 -6.932 -6.076 4.788 1.00 0.00 C ATOM 873 OD1 ASN A 59 -7.860 -6.795 5.158 1.00 0.00 O ATOM 874 ND2 ASN A 59 -5.678 -6.261 5.186 1.00 0.00 N ATOM 0 H ASN A 59 -6.805 -7.242 1.764 1.00 0.00 H new ATOM 0 HA ASN A 59 -8.469 -5.941 2.460 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -6.282 -4.294 3.796 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -7.981 -4.297 4.225 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -5.453 -7.024 5.824 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -4.940 -5.640 4.853 1.00 0.00 H new ATOM 881 N CYS A 60 -7.874 -4.449 0.216 1.00 0.00 N ATOM 882 CA CYS A 60 -8.058 -3.388 -0.767 1.00 0.00 C ATOM 883 C CYS A 60 -9.174 -2.439 -0.340 1.00 0.00 C ATOM 884 O CYS A 60 -10.327 -2.835 -0.166 1.00 0.00 O ATOM 885 CB CYS A 60 -8.377 -3.985 -2.139 1.00 0.00 C ATOM 886 SG CYS A 60 -8.348 -2.775 -3.501 1.00 0.00 S ATOM 0 H CYS A 60 -7.882 -5.391 -0.175 1.00 0.00 H new ATOM 0 HA CYS A 60 -7.129 -2.822 -0.832 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -7.659 -4.776 -2.355 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -9.362 -4.450 -2.101 1.00 0.00 H new ATOM 0 HG CYS A 60 -7.548 -3.193 -4.436 1.00 0.00 H new ATOM 891 N PRO A 61 -8.826 -1.155 -0.168 1.00 0.00 N ATOM 892 CA PRO A 61 -9.784 -0.123 0.239 1.00 0.00 C ATOM 893 C PRO A 61 -10.793 0.196 -0.859 1.00 0.00 C ATOM 894 O PRO A 61 -11.937 0.554 -0.578 1.00 0.00 O ATOM 895 CB PRO A 61 -8.897 1.093 0.519 1.00 0.00 C ATOM 896 CG PRO A 61 -7.681 0.875 -0.314 1.00 0.00 C ATOM 897 CD PRO A 61 -7.470 -0.613 -0.358 1.00 0.00 C ATOM 0 HA PRO A 61 -10.383 -0.437 1.094 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -9.401 2.021 0.249 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -8.645 1.164 1.577 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.817 1.280 -1.317 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -6.817 1.379 0.118 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -7.040 -0.930 -1.308 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.790 -0.946 0.426 1.00 0.00 H new ATOM 905 N TYR A 62 -10.363 0.064 -2.108 1.00 0.00 N ATOM 906 CA TYR A 62 -11.229 0.341 -3.248 1.00 0.00 C ATOM 907 C TYR A 62 -12.608 -0.281 -3.048 1.00 0.00 C ATOM 908 O TYR A 62 -12.813 -1.082 -2.136 1.00 0.00 O ATOM 909 CB TYR A 62 -10.599 -0.192 -4.536 1.00 0.00 C ATOM 910 CG TYR A 62 -10.618 0.800 -5.676 1.00 0.00 C ATOM 911 CD1 TYR A 62 -10.178 2.106 -5.494 1.00 0.00 C ATOM 912 CD2 TYR A 62 -11.077 0.434 -6.935 1.00 0.00 C ATOM 913 CE1 TYR A 62 -10.194 3.017 -6.532 1.00 0.00 C ATOM 914 CE2 TYR A 62 -11.096 1.338 -7.979 1.00 0.00 C ATOM 915 CZ TYR A 62 -10.653 2.628 -7.773 1.00 0.00 C ATOM 916 OH TYR A 62 -10.672 3.532 -8.811 1.00 0.00 O ATOM 0 H TYR A 62 -9.420 -0.233 -2.357 1.00 0.00 H new ATOM 0 HA TYR A 62 -11.346 1.422 -3.329 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -9.567 -0.480 -4.334 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -11.128 -1.095 -4.842 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -9.817 2.414 -4.524 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -11.425 -0.575 -7.100 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -9.849 4.028 -6.373 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -11.456 1.036 -8.952 1.00 0.00 H new ATOM 0 HH TYR A 62 -11.023 3.098 -9.617 1.00 0.00 H new ATOM 926 N ASP A 63 -13.549 0.094 -3.908 1.00 0.00 N ATOM 927 CA ASP A 63 -14.908 -0.427 -3.828 1.00 0.00 C ATOM 928 C ASP A 63 -15.411 -0.848 -5.206 1.00 0.00 C ATOM 929 O ASP A 63 -16.601 -1.098 -5.394 1.00 0.00 O ATOM 930 CB ASP A 63 -15.845 0.622 -3.229 1.00 0.00 C ATOM 931 CG ASP A 63 -15.914 0.540 -1.716 1.00 0.00 C ATOM 932 OD1 ASP A 63 -14.858 0.684 -1.065 1.00 0.00 O ATOM 933 OD2 ASP A 63 -17.024 0.333 -1.184 1.00 0.00 O ATOM 0 H ASP A 63 -13.395 0.757 -4.668 1.00 0.00 H new ATOM 0 HA ASP A 63 -14.896 -1.304 -3.181 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -15.507 1.616 -3.521 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -16.845 0.491 -3.643 1.00 0.00 H new