USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 440 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 54 CYS SG : rot 151:sc= -0.542 USER MOD Set 1.2: A 57 CYS SG : rot -44:sc= 0.861 USER MOD Set 1.3: A 75 CYS SG : rot -131:sc= 1 USER MOD Set 1.4: A 78 HIS : no HE2:sc= -3.94! C(o=-2.6!,f=-4!) USER MOD Set 2.1: A 28 CYS SG : rot 20:sc= -0.649! USER MOD Set 2.2: A 31 CYS SG : rot -45:sc= -1.65! USER MOD Set 2.3: A 48 HIS : no HE2:sc= -2.92! C(o=-6.5!,f=-8.2!) USER MOD Set 2.4: A 51 CYS SG : rot 175:sc= -1.24 USER MOD Set 3.1: A 41 LYS NZ :NH3+ 166:sc= 0.0435 (180deg=0) USER MOD Set 3.2: A 46 TYR OH : rot 180:sc= 0.0401 USER MOD Single : A 25 MET CE :methyl -100:sc= -0.131 (180deg=-1.28) USER MOD Single : A 30 LYS NZ :NH3+ 151:sc= -0.204 (180deg=-0.919) USER MOD Single : A 33 SER OG : rot 64:sc= 0.205 USER MOD Single : A 45 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.0028) USER MOD Single : A 58 ASN : amide:sc= -5.06! C(o=-5.1!,f=-5.7!) USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 GLN : amide:sc= -0.102 X(o=-0.1,f=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 TYR OH : rot 144:sc= 0.456 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 309 N MET A 25 -18.255 -11.582 0.724 1.00 0.00 N ATOM 310 CA MET A 25 -17.553 -10.452 0.127 1.00 0.00 C ATOM 311 C MET A 25 -16.177 -10.271 0.760 1.00 0.00 C ATOM 312 O MET A 25 -15.940 -10.650 1.907 1.00 0.00 O ATOM 313 CB MET A 25 -18.373 -9.170 0.289 1.00 0.00 C ATOM 314 CG MET A 25 -18.164 -8.479 1.626 1.00 0.00 C ATOM 315 SD MET A 25 -18.851 -9.414 3.006 1.00 0.00 S ATOM 316 CE MET A 25 -17.519 -9.289 4.196 1.00 0.00 C ATOM 0 HA MET A 25 -17.422 -10.659 -0.935 1.00 0.00 H new ATOM 0 HB2 MET A 25 -18.113 -8.479 -0.512 1.00 0.00 H new ATOM 0 HB3 MET A 25 -19.430 -9.408 0.174 1.00 0.00 H new ATOM 0 HG2 MET A 25 -17.097 -8.328 1.790 1.00 0.00 H new ATOM 0 HG3 MET A 25 -18.625 -7.492 1.596 1.00 0.00 H new ATOM 0 HE1 MET A 25 -16.933 -10.208 4.184 1.00 0.00 H new ATOM 0 HE2 MET A 25 -16.878 -8.446 3.937 1.00 0.00 H new ATOM 0 HE3 MET A 25 -17.934 -9.137 5.192 1.00 0.00 H new ATOM 326 N PRO A 26 -15.246 -9.679 -0.004 1.00 0.00 N ATOM 327 CA PRO A 26 -13.878 -9.435 0.462 1.00 0.00 C ATOM 328 C PRO A 26 -13.816 -8.360 1.541 1.00 0.00 C ATOM 329 O PRO A 26 -14.595 -7.406 1.527 1.00 0.00 O ATOM 330 CB PRO A 26 -13.151 -8.966 -0.801 1.00 0.00 C ATOM 331 CG PRO A 26 -14.223 -8.394 -1.664 1.00 0.00 C ATOM 332 CD PRO A 26 -15.459 -9.202 -1.381 1.00 0.00 C ATOM 0 HA PRO A 26 -13.439 -10.322 0.919 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -12.391 -8.220 -0.567 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -12.643 -9.794 -1.296 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -14.385 -7.340 -1.437 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -13.950 -8.455 -2.717 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -16.362 -8.597 -1.462 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -15.567 -10.030 -2.081 1.00 0.00 H new ATOM 340 N LEU A 27 -12.886 -8.519 2.476 1.00 0.00 N ATOM 341 CA LEU A 27 -12.722 -7.561 3.564 1.00 0.00 C ATOM 342 C LEU A 27 -11.511 -6.666 3.323 1.00 0.00 C ATOM 343 O LEU A 27 -10.388 -7.150 3.170 1.00 0.00 O ATOM 344 CB LEU A 27 -12.572 -8.295 4.898 1.00 0.00 C ATOM 345 CG LEU A 27 -13.181 -7.603 6.117 1.00 0.00 C ATOM 346 CD1 LEU A 27 -12.575 -6.221 6.305 1.00 0.00 C ATOM 347 CD2 LEU A 27 -14.694 -7.509 5.976 1.00 0.00 C ATOM 0 H LEU A 27 -12.234 -9.303 2.503 1.00 0.00 H new ATOM 0 HA LEU A 27 -13.612 -6.933 3.600 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -13.026 -9.281 4.800 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -11.510 -8.451 5.087 1.00 0.00 H new ATOM 0 HG LEU A 27 -12.954 -8.200 7.001 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -13.021 -5.744 7.178 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -11.499 -6.313 6.452 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -12.770 -5.615 5.420 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -15.111 -7.014 6.853 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -14.941 -6.935 5.083 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -15.114 -8.511 5.891 1.00 0.00 H new ATOM 359 N CYS A 28 -11.744 -5.359 3.294 1.00 0.00 N ATOM 360 CA CYS A 28 -10.673 -4.395 3.074 1.00 0.00 C ATOM 361 C CYS A 28 -9.519 -4.634 4.043 1.00 0.00 C ATOM 362 O CYS A 28 -9.700 -4.604 5.260 1.00 0.00 O ATOM 363 CB CYS A 28 -11.201 -2.968 3.235 1.00 0.00 C ATOM 364 SG CYS A 28 -10.035 -1.678 2.692 1.00 0.00 S ATOM 0 H CYS A 28 -12.666 -4.942 3.420 1.00 0.00 H new ATOM 0 HA CYS A 28 -10.304 -4.526 2.057 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -12.126 -2.868 2.668 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -11.450 -2.800 4.283 1.00 0.00 H new ATOM 0 HG CYS A 28 -9.153 -2.199 1.892 1.00 0.00 H new ATOM 369 N ASP A 29 -8.332 -4.870 3.494 1.00 0.00 N ATOM 370 CA ASP A 29 -7.147 -5.114 4.309 1.00 0.00 C ATOM 371 C ASP A 29 -6.559 -3.801 4.818 1.00 0.00 C ATOM 372 O ASP A 29 -5.526 -3.789 5.487 1.00 0.00 O ATOM 373 CB ASP A 29 -6.097 -5.879 3.504 1.00 0.00 C ATOM 374 CG ASP A 29 -6.232 -7.382 3.656 1.00 0.00 C ATOM 375 OD1 ASP A 29 -5.757 -7.919 4.679 1.00 0.00 O ATOM 376 OD2 ASP A 29 -6.813 -8.020 2.754 1.00 0.00 O ATOM 0 H ASP A 29 -8.165 -4.898 2.488 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.444 -5.716 5.168 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.187 -5.614 2.451 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -5.102 -5.572 3.826 1.00 0.00 H new ATOM 381 N LYS A 30 -7.224 -2.697 4.496 1.00 0.00 N ATOM 382 CA LYS A 30 -6.769 -1.378 4.920 1.00 0.00 C ATOM 383 C LYS A 30 -7.518 -0.919 6.167 1.00 0.00 C ATOM 384 O LYS A 30 -6.908 -0.614 7.193 1.00 0.00 O ATOM 385 CB LYS A 30 -6.963 -0.362 3.793 1.00 0.00 C ATOM 386 CG LYS A 30 -6.542 1.049 4.166 1.00 0.00 C ATOM 387 CD LYS A 30 -5.128 1.352 3.697 1.00 0.00 C ATOM 388 CE LYS A 30 -4.523 2.515 4.467 1.00 0.00 C ATOM 389 NZ LYS A 30 -4.502 2.259 5.934 1.00 0.00 N ATOM 0 H LYS A 30 -8.081 -2.689 3.942 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.708 -1.447 5.160 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -6.392 -0.684 2.922 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -8.013 -0.353 3.500 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.234 1.765 3.723 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.602 1.174 5.247 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.504 0.467 3.823 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -5.139 1.585 2.632 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.507 2.694 4.115 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.095 3.421 4.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -3.704 2.768 6.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.392 2.591 6.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.395 1.239 6.107 1.00 0.00 H new ATOM 403 N CYS A 31 -8.842 -0.872 6.073 1.00 0.00 N ATOM 404 CA CYS A 31 -9.675 -0.452 7.193 1.00 0.00 C ATOM 405 C CYS A 31 -10.503 -1.618 7.724 1.00 0.00 C ATOM 406 O CYS A 31 -11.448 -1.426 8.488 1.00 0.00 O ATOM 407 CB CYS A 31 -10.598 0.692 6.768 1.00 0.00 C ATOM 408 SG CYS A 31 -11.788 0.242 5.464 1.00 0.00 S ATOM 0 H CYS A 31 -9.362 -1.120 5.231 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.019 -0.104 7.990 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -11.148 1.044 7.641 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -9.989 1.525 6.417 1.00 0.00 H new ATOM 0 HG CYS A 31 -11.178 -0.431 4.533 1.00 0.00 H new ATOM 413 N GLY A 32 -10.141 -2.830 7.312 1.00 0.00 N ATOM 414 CA GLY A 32 -10.860 -4.010 7.756 1.00 0.00 C ATOM 415 C GLY A 32 -12.356 -3.780 7.838 1.00 0.00 C ATOM 416 O GLY A 32 -12.984 -4.093 8.849 1.00 0.00 O ATOM 0 H GLY A 32 -9.363 -3.015 6.679 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -10.659 -4.833 7.071 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.488 -4.312 8.735 1.00 0.00 H new ATOM 420 N SER A 33 -12.928 -3.229 6.772 1.00 0.00 N ATOM 421 CA SER A 33 -14.359 -2.952 6.730 1.00 0.00 C ATOM 422 C SER A 33 -15.004 -3.608 5.513 1.00 0.00 C ATOM 423 O SER A 33 -14.590 -3.379 4.378 1.00 0.00 O ATOM 424 CB SER A 33 -14.608 -1.443 6.702 1.00 0.00 C ATOM 425 OG SER A 33 -14.474 -0.880 7.995 1.00 0.00 O ATOM 0 H SER A 33 -12.422 -2.966 5.926 1.00 0.00 H new ATOM 0 HA SER A 33 -14.811 -3.371 7.629 1.00 0.00 H new ATOM 0 HB2 SER A 33 -13.903 -0.968 6.020 1.00 0.00 H new ATOM 0 HB3 SER A 33 -15.608 -1.243 6.317 1.00 0.00 H new ATOM 0 HG SER A 33 -13.552 -0.992 8.307 1.00 0.00 H new ATOM 431 N GLY A 34 -16.023 -4.427 5.760 1.00 0.00 N ATOM 432 CA GLY A 34 -16.710 -5.104 4.676 1.00 0.00 C ATOM 433 C GLY A 34 -16.754 -4.273 3.409 1.00 0.00 C ATOM 434 O GLY A 34 -16.887 -3.050 3.465 1.00 0.00 O ATOM 0 H GLY A 34 -16.384 -4.633 6.691 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -16.211 -6.051 4.469 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -17.727 -5.341 4.987 1.00 0.00 H new ATOM 438 N ILE A 35 -16.642 -4.937 2.263 1.00 0.00 N ATOM 439 CA ILE A 35 -16.670 -4.251 0.977 1.00 0.00 C ATOM 440 C ILE A 35 -17.885 -4.671 0.156 1.00 0.00 C ATOM 441 O ILE A 35 -18.072 -5.852 -0.136 1.00 0.00 O ATOM 442 CB ILE A 35 -15.393 -4.529 0.163 1.00 0.00 C ATOM 443 CG1 ILE A 35 -14.152 -4.151 0.975 1.00 0.00 C ATOM 444 CG2 ILE A 35 -15.426 -3.764 -1.152 1.00 0.00 C ATOM 445 CD1 ILE A 35 -12.889 -4.834 0.500 1.00 0.00 C ATOM 0 H ILE A 35 -16.531 -5.949 2.199 1.00 0.00 H new ATOM 0 HA ILE A 35 -16.730 -3.184 1.190 1.00 0.00 H new ATOM 0 HB ILE A 35 -15.347 -5.595 -0.060 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -14.011 -3.071 0.927 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -14.321 -4.405 2.021 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -14.517 -3.971 -1.716 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -16.293 -4.077 -1.734 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -15.492 -2.695 -0.949 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -12.050 -4.520 1.121 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -13.010 -5.915 0.574 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -12.696 -4.561 -0.537 1.00 0.00 H new ATOM 457 N VAL A 36 -18.708 -3.695 -0.215 1.00 0.00 N ATOM 458 CA VAL A 36 -19.903 -3.962 -1.005 1.00 0.00 C ATOM 459 C VAL A 36 -20.218 -2.797 -1.937 1.00 0.00 C ATOM 460 O VAL A 36 -20.525 -1.694 -1.487 1.00 0.00 O ATOM 461 CB VAL A 36 -21.124 -4.229 -0.104 1.00 0.00 C ATOM 462 CG1 VAL A 36 -22.369 -4.460 -0.946 1.00 0.00 C ATOM 463 CG2 VAL A 36 -20.861 -5.415 0.811 1.00 0.00 C ATOM 0 H VAL A 36 -18.568 -2.712 0.019 1.00 0.00 H new ATOM 0 HA VAL A 36 -19.697 -4.853 -1.599 1.00 0.00 H new ATOM 0 HB VAL A 36 -21.294 -3.350 0.518 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -23.221 -4.647 -0.292 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -22.565 -3.577 -1.555 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -22.214 -5.322 -1.596 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -21.734 -5.589 1.440 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -20.664 -6.302 0.209 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -19.996 -5.204 1.440 1.00 0.00 H new ATOM 473 N GLY A 37 -20.140 -3.051 -3.240 1.00 0.00 N ATOM 474 CA GLY A 37 -20.420 -2.013 -4.215 1.00 0.00 C ATOM 475 C GLY A 37 -19.238 -1.739 -5.124 1.00 0.00 C ATOM 476 O GLY A 37 -19.351 -1.835 -6.346 1.00 0.00 O ATOM 0 H GLY A 37 -19.888 -3.956 -3.637 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -21.278 -2.308 -4.819 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -20.696 -1.095 -3.695 1.00 0.00 H new ATOM 480 N ALA A 38 -18.102 -1.394 -4.528 1.00 0.00 N ATOM 481 CA ALA A 38 -16.895 -1.105 -5.292 1.00 0.00 C ATOM 482 C ALA A 38 -15.647 -1.542 -4.533 1.00 0.00 C ATOM 483 O ALA A 38 -15.453 -1.177 -3.374 1.00 0.00 O ATOM 484 CB ALA A 38 -16.822 0.379 -5.621 1.00 0.00 C ATOM 0 H ALA A 38 -17.992 -1.308 -3.518 1.00 0.00 H new ATOM 0 HA ALA A 38 -16.939 -1.671 -6.222 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -15.916 0.581 -6.192 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -17.693 0.664 -6.211 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -16.805 0.956 -4.697 1.00 0.00 H new ATOM 490 N VAL A 39 -14.803 -2.328 -5.194 1.00 0.00 N ATOM 491 CA VAL A 39 -13.573 -2.816 -4.582 1.00 0.00 C ATOM 492 C VAL A 39 -12.397 -2.705 -5.547 1.00 0.00 C ATOM 493 O VAL A 39 -12.583 -2.540 -6.752 1.00 0.00 O ATOM 494 CB VAL A 39 -13.714 -4.281 -4.129 1.00 0.00 C ATOM 495 CG1 VAL A 39 -13.350 -5.228 -5.262 1.00 0.00 C ATOM 496 CG2 VAL A 39 -12.850 -4.545 -2.904 1.00 0.00 C ATOM 0 H VAL A 39 -14.949 -2.640 -6.154 1.00 0.00 H new ATOM 0 HA VAL A 39 -13.384 -2.190 -3.710 1.00 0.00 H new ATOM 0 HB VAL A 39 -14.754 -4.461 -3.858 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -13.456 -6.259 -4.923 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -14.014 -5.055 -6.109 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -12.319 -5.050 -5.567 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -12.962 -5.585 -2.597 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -11.806 -4.348 -3.146 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -13.163 -3.891 -2.090 1.00 0.00 H new ATOM 506 N VAL A 40 -11.186 -2.796 -5.007 1.00 0.00 N ATOM 507 CA VAL A 40 -9.979 -2.708 -5.820 1.00 0.00 C ATOM 508 C VAL A 40 -8.975 -3.789 -5.434 1.00 0.00 C ATOM 509 O VAL A 40 -8.277 -3.673 -4.426 1.00 0.00 O ATOM 510 CB VAL A 40 -9.309 -1.328 -5.682 1.00 0.00 C ATOM 511 CG1 VAL A 40 -7.986 -1.299 -6.432 1.00 0.00 C ATOM 512 CG2 VAL A 40 -10.238 -0.232 -6.181 1.00 0.00 C ATOM 0 H VAL A 40 -11.015 -2.931 -4.011 1.00 0.00 H new ATOM 0 HA VAL A 40 -10.285 -2.854 -6.856 1.00 0.00 H new ATOM 0 HB VAL A 40 -9.105 -1.147 -4.627 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -7.527 -0.316 -6.323 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -7.319 -2.058 -6.023 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -8.162 -1.502 -7.488 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -9.748 0.736 -6.076 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -10.476 -0.406 -7.230 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -11.157 -0.239 -5.595 1.00 0.00 H new ATOM 522 N LYS A 41 -8.908 -4.841 -6.242 1.00 0.00 N ATOM 523 CA LYS A 41 -7.989 -5.944 -5.987 1.00 0.00 C ATOM 524 C LYS A 41 -6.870 -5.971 -7.024 1.00 0.00 C ATOM 525 O LYS A 41 -7.125 -6.050 -8.225 1.00 0.00 O ATOM 526 CB LYS A 41 -8.742 -7.277 -6.001 1.00 0.00 C ATOM 527 CG LYS A 41 -7.914 -8.438 -6.521 1.00 0.00 C ATOM 528 CD LYS A 41 -8.794 -9.552 -7.064 1.00 0.00 C ATOM 529 CE LYS A 41 -8.070 -10.889 -7.056 1.00 0.00 C ATOM 530 NZ LYS A 41 -8.817 -11.929 -7.815 1.00 0.00 N ATOM 0 H LYS A 41 -9.479 -4.953 -7.079 1.00 0.00 H new ATOM 0 HA LYS A 41 -7.546 -5.794 -5.003 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -9.078 -7.506 -4.989 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -9.635 -7.174 -6.618 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -7.245 -8.086 -7.306 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -7.287 -8.827 -5.719 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -9.701 -9.625 -6.465 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -9.102 -9.310 -8.081 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.077 -10.767 -7.489 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.931 -11.220 -6.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -8.196 -12.745 -7.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -9.643 -12.235 -7.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -9.134 -11.535 -8.724 1.00 0.00 H new ATOM 544 N ALA A 42 -5.630 -5.904 -6.551 1.00 0.00 N ATOM 545 CA ALA A 42 -4.472 -5.924 -7.436 1.00 0.00 C ATOM 546 C ALA A 42 -4.131 -7.348 -7.862 1.00 0.00 C ATOM 547 O ALA A 42 -4.473 -7.775 -8.966 1.00 0.00 O ATOM 548 CB ALA A 42 -3.276 -5.274 -6.757 1.00 0.00 C ATOM 0 H ALA A 42 -5.402 -5.835 -5.559 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.721 -5.354 -8.331 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.419 -5.296 -7.430 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.516 -4.240 -6.509 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -3.035 -5.819 -5.844 1.00 0.00 H new ATOM 554 N ARG A 43 -3.455 -8.079 -6.982 1.00 0.00 N ATOM 555 CA ARG A 43 -3.067 -9.454 -7.268 1.00 0.00 C ATOM 556 C ARG A 43 -4.051 -10.439 -6.643 1.00 0.00 C ATOM 557 O ARG A 43 -4.949 -10.946 -7.317 1.00 0.00 O ATOM 558 CB ARG A 43 -1.655 -9.727 -6.745 1.00 0.00 C ATOM 559 CG ARG A 43 -0.557 -9.154 -7.627 1.00 0.00 C ATOM 560 CD ARG A 43 0.728 -8.934 -6.844 1.00 0.00 C ATOM 561 NE ARG A 43 1.886 -8.790 -7.723 1.00 0.00 N ATOM 562 CZ ARG A 43 3.087 -9.281 -7.442 1.00 0.00 C ATOM 563 NH1 ARG A 43 3.288 -9.946 -6.312 1.00 0.00 N ATOM 564 NH2 ARG A 43 4.091 -9.109 -8.292 1.00 0.00 N ATOM 0 H ARG A 43 -3.165 -7.741 -6.064 1.00 0.00 H new ATOM 0 HA ARG A 43 -3.080 -9.591 -8.349 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -1.560 -9.308 -5.743 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.512 -10.804 -6.655 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -0.366 -9.832 -8.459 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -0.889 -8.209 -8.056 1.00 0.00 H new ATOM 0 HD2 ARG A 43 0.628 -8.041 -6.227 1.00 0.00 H new ATOM 0 HD3 ARG A 43 0.889 -9.773 -6.167 1.00 0.00 H new ATOM 0 HE ARG A 43 1.765 -8.285 -8.601 1.00 0.00 H new ATOM 0 HH11 ARG A 43 2.519 -10.081 -5.656 1.00 0.00 H new ATOM 0 HH12 ARG A 43 4.212 -10.322 -6.099 1.00 0.00 H new ATOM 0 HH21 ARG A 43 3.941 -8.599 -9.162 1.00 0.00 H new ATOM 0 HH22 ARG A 43 5.013 -9.487 -8.075 1.00 0.00 H new ATOM 578 N ASP A 44 -3.876 -10.705 -5.354 1.00 0.00 N ATOM 579 CA ASP A 44 -4.749 -11.628 -4.638 1.00 0.00 C ATOM 580 C ASP A 44 -5.487 -10.914 -3.510 1.00 0.00 C ATOM 581 O ASP A 44 -6.520 -11.384 -3.034 1.00 0.00 O ATOM 582 CB ASP A 44 -3.938 -12.796 -4.074 1.00 0.00 C ATOM 583 CG ASP A 44 -4.780 -13.727 -3.223 1.00 0.00 C ATOM 584 OD1 ASP A 44 -6.003 -13.805 -3.461 1.00 0.00 O ATOM 585 OD2 ASP A 44 -4.215 -14.377 -2.318 1.00 0.00 O ATOM 0 H ASP A 44 -3.137 -10.295 -4.783 1.00 0.00 H new ATOM 0 HA ASP A 44 -5.486 -12.013 -5.343 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -3.497 -13.359 -4.896 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -3.114 -12.407 -3.476 1.00 0.00 H new ATOM 590 N LYS A 45 -4.949 -9.775 -3.086 1.00 0.00 N ATOM 591 CA LYS A 45 -5.555 -8.995 -2.014 1.00 0.00 C ATOM 592 C LYS A 45 -6.588 -8.018 -2.568 1.00 0.00 C ATOM 593 O LYS A 45 -6.629 -7.760 -3.772 1.00 0.00 O ATOM 594 CB LYS A 45 -4.479 -8.230 -1.240 1.00 0.00 C ATOM 595 CG LYS A 45 -3.885 -9.018 -0.085 1.00 0.00 C ATOM 596 CD LYS A 45 -3.368 -8.099 1.009 1.00 0.00 C ATOM 597 CE LYS A 45 -2.090 -7.392 0.586 1.00 0.00 C ATOM 598 NZ LYS A 45 -1.224 -7.064 1.753 1.00 0.00 N ATOM 0 H LYS A 45 -4.094 -9.372 -3.469 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.059 -9.685 -1.338 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.680 -7.949 -1.926 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -4.908 -7.305 -0.855 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -4.641 -9.687 0.327 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -3.071 -9.644 -0.451 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -4.130 -7.359 1.254 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -3.182 -8.678 1.914 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -1.538 -8.025 -0.109 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -2.342 -6.476 0.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -0.371 -6.568 1.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -1.747 -6.453 2.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -0.948 -7.942 2.238 1.00 0.00 H new ATOM 612 N TYR A 46 -7.419 -7.478 -1.684 1.00 0.00 N ATOM 613 CA TYR A 46 -8.452 -6.530 -2.086 1.00 0.00 C ATOM 614 C TYR A 46 -8.386 -5.262 -1.241 1.00 0.00 C ATOM 615 O TYR A 46 -8.023 -5.304 -0.066 1.00 0.00 O ATOM 616 CB TYR A 46 -9.836 -7.169 -1.961 1.00 0.00 C ATOM 617 CG TYR A 46 -10.016 -8.397 -2.824 1.00 0.00 C ATOM 618 CD1 TYR A 46 -9.224 -9.524 -2.637 1.00 0.00 C ATOM 619 CD2 TYR A 46 -10.977 -8.432 -3.826 1.00 0.00 C ATOM 620 CE1 TYR A 46 -9.385 -10.648 -3.423 1.00 0.00 C ATOM 621 CE2 TYR A 46 -11.146 -9.552 -4.616 1.00 0.00 C ATOM 622 CZ TYR A 46 -10.347 -10.658 -4.411 1.00 0.00 C ATOM 623 OH TYR A 46 -10.511 -11.776 -5.197 1.00 0.00 O ATOM 0 H TYR A 46 -7.398 -7.680 -0.684 1.00 0.00 H new ATOM 0 HA TYR A 46 -8.277 -6.260 -3.127 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -10.010 -7.439 -0.919 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -10.593 -6.432 -2.230 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -8.470 -9.521 -1.864 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -11.603 -7.568 -3.990 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -8.761 -11.515 -3.265 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -11.899 -9.562 -5.390 1.00 0.00 H new ATOM 0 HH TYR A 46 -11.231 -11.619 -5.843 1.00 0.00 H new ATOM 633 N ARG A 47 -8.741 -4.135 -1.849 1.00 0.00 N ATOM 634 CA ARG A 47 -8.723 -2.853 -1.154 1.00 0.00 C ATOM 635 C ARG A 47 -9.827 -1.937 -1.673 1.00 0.00 C ATOM 636 O ARG A 47 -10.141 -1.939 -2.864 1.00 0.00 O ATOM 637 CB ARG A 47 -7.362 -2.176 -1.325 1.00 0.00 C ATOM 638 CG ARG A 47 -6.200 -3.002 -0.798 1.00 0.00 C ATOM 639 CD ARG A 47 -5.919 -2.700 0.665 1.00 0.00 C ATOM 640 NE ARG A 47 -4.847 -3.535 1.201 1.00 0.00 N ATOM 641 CZ ARG A 47 -3.578 -3.151 1.265 1.00 0.00 C ATOM 642 NH1 ARG A 47 -3.222 -1.950 0.828 1.00 0.00 N ATOM 643 NH2 ARG A 47 -2.660 -3.968 1.766 1.00 0.00 N ATOM 0 H ARG A 47 -9.045 -4.083 -2.821 1.00 0.00 H new ATOM 0 HA ARG A 47 -8.898 -3.040 -0.095 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -7.199 -1.969 -2.383 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -7.376 -1.215 -0.811 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -6.424 -4.062 -0.915 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -5.308 -2.797 -1.391 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.648 -1.650 0.773 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -6.826 -2.857 1.248 1.00 0.00 H new ATOM 0 HE ARG A 47 -5.087 -4.465 1.545 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -3.924 -1.319 0.442 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -2.246 -1.658 0.878 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -2.929 -4.892 2.103 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -1.685 -3.671 1.814 1.00 0.00 H new ATOM 657 N HIS A 48 -10.413 -1.156 -0.771 1.00 0.00 N ATOM 658 CA HIS A 48 -11.483 -0.235 -1.138 1.00 0.00 C ATOM 659 C HIS A 48 -11.038 0.695 -2.263 1.00 0.00 C ATOM 660 O HIS A 48 -9.848 0.846 -2.542 1.00 0.00 O ATOM 661 CB HIS A 48 -11.917 0.586 0.077 1.00 0.00 C ATOM 662 CG HIS A 48 -13.028 -0.043 0.859 1.00 0.00 C ATOM 663 ND1 HIS A 48 -13.076 -0.036 2.237 1.00 0.00 N ATOM 664 CD2 HIS A 48 -14.139 -0.699 0.448 1.00 0.00 C ATOM 665 CE1 HIS A 48 -14.167 -0.663 2.640 1.00 0.00 C ATOM 666 NE2 HIS A 48 -14.830 -1.074 1.574 1.00 0.00 N ATOM 0 H HIS A 48 -10.165 -1.142 0.218 1.00 0.00 H new ATOM 0 HA HIS A 48 -12.330 -0.823 -1.491 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -11.059 0.730 0.733 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -12.233 1.574 -0.257 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -12.379 0.387 2.849 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -14.428 -0.891 -0.575 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -14.466 -0.814 3.667 1.00 0.00 H new ATOM 674 N PRO A 49 -12.013 1.334 -2.925 1.00 0.00 N ATOM 675 CA PRO A 49 -11.746 2.260 -4.030 1.00 0.00 C ATOM 676 C PRO A 49 -11.087 3.551 -3.557 1.00 0.00 C ATOM 677 O PRO A 49 -10.608 4.345 -4.365 1.00 0.00 O ATOM 678 CB PRO A 49 -13.138 2.546 -4.598 1.00 0.00 C ATOM 679 CG PRO A 49 -14.068 2.308 -3.458 1.00 0.00 C ATOM 680 CD PRO A 49 -13.453 1.202 -2.646 1.00 0.00 C ATOM 0 HA PRO A 49 -11.053 1.838 -4.758 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -13.214 3.570 -4.964 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -13.365 1.890 -5.438 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -14.190 3.210 -2.859 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -15.059 2.026 -3.815 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -13.669 1.316 -1.584 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -13.832 0.225 -2.945 1.00 0.00 H new ATOM 688 N GLU A 50 -11.068 3.754 -2.243 1.00 0.00 N ATOM 689 CA GLU A 50 -10.468 4.951 -1.664 1.00 0.00 C ATOM 690 C GLU A 50 -9.293 4.587 -0.761 1.00 0.00 C ATOM 691 O GLU A 50 -8.367 5.378 -0.579 1.00 0.00 O ATOM 692 CB GLU A 50 -11.512 5.739 -0.870 1.00 0.00 C ATOM 693 CG GLU A 50 -11.966 5.039 0.400 1.00 0.00 C ATOM 694 CD GLU A 50 -13.199 5.677 1.008 1.00 0.00 C ATOM 695 OE1 GLU A 50 -14.172 5.918 0.263 1.00 0.00 O ATOM 696 OE2 GLU A 50 -13.192 5.936 2.230 1.00 0.00 O ATOM 0 H GLU A 50 -11.461 3.106 -1.560 1.00 0.00 H new ATOM 0 HA GLU A 50 -10.098 5.573 -2.479 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -11.099 6.714 -0.610 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -12.379 5.920 -1.505 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -12.175 3.992 0.179 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -11.156 5.055 1.129 1.00 0.00 H new ATOM 703 N CYS A 51 -9.339 3.385 -0.196 1.00 0.00 N ATOM 704 CA CYS A 51 -8.280 2.916 0.690 1.00 0.00 C ATOM 705 C CYS A 51 -7.005 2.621 -0.095 1.00 0.00 C ATOM 706 O CYS A 51 -5.897 2.824 0.402 1.00 0.00 O ATOM 707 CB CYS A 51 -8.733 1.660 1.439 1.00 0.00 C ATOM 708 SG CYS A 51 -9.996 1.970 2.714 1.00 0.00 S ATOM 0 H CYS A 51 -10.098 2.718 -0.336 1.00 0.00 H new ATOM 0 HA CYS A 51 -8.067 3.705 1.411 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -9.127 0.943 0.719 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -7.865 1.197 1.908 1.00 0.00 H new ATOM 0 HG CYS A 51 -10.395 0.838 3.214 1.00 0.00 H new ATOM 713 N PHE A 52 -7.170 2.142 -1.323 1.00 0.00 N ATOM 714 CA PHE A 52 -6.033 1.819 -2.177 1.00 0.00 C ATOM 715 C PHE A 52 -5.082 3.007 -2.289 1.00 0.00 C ATOM 716 O PHE A 52 -5.341 3.957 -3.027 1.00 0.00 O ATOM 717 CB PHE A 52 -6.514 1.404 -3.568 1.00 0.00 C ATOM 718 CG PHE A 52 -5.609 0.415 -4.246 1.00 0.00 C ATOM 719 CD1 PHE A 52 -5.222 -0.747 -3.598 1.00 0.00 C ATOM 720 CD2 PHE A 52 -5.146 0.647 -5.531 1.00 0.00 C ATOM 721 CE1 PHE A 52 -4.389 -1.658 -4.219 1.00 0.00 C ATOM 722 CE2 PHE A 52 -4.313 -0.261 -6.157 1.00 0.00 C ATOM 723 CZ PHE A 52 -3.935 -1.415 -5.500 1.00 0.00 C ATOM 0 H PHE A 52 -8.080 1.969 -1.749 1.00 0.00 H new ATOM 0 HA PHE A 52 -5.495 0.987 -1.723 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -7.512 0.973 -3.485 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -6.601 2.292 -4.193 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -5.575 -0.943 -2.596 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -5.439 1.548 -6.050 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -4.093 -2.559 -3.703 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -3.958 -0.068 -7.159 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.285 -2.127 -5.987 1.00 0.00 H new ATOM 733 N VAL A 53 -3.978 2.946 -1.549 1.00 0.00 N ATOM 734 CA VAL A 53 -2.988 4.015 -1.565 1.00 0.00 C ATOM 735 C VAL A 53 -1.637 3.520 -1.060 1.00 0.00 C ATOM 736 O VAL A 53 -1.510 2.382 -0.608 1.00 0.00 O ATOM 737 CB VAL A 53 -3.438 5.210 -0.705 1.00 0.00 C ATOM 738 CG1 VAL A 53 -4.783 5.736 -1.183 1.00 0.00 C ATOM 739 CG2 VAL A 53 -3.503 4.816 0.763 1.00 0.00 C ATOM 0 H VAL A 53 -3.748 2.167 -0.932 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.889 4.339 -2.601 1.00 0.00 H new ATOM 0 HB VAL A 53 -2.703 6.008 -0.812 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -5.085 6.580 -0.563 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -4.699 6.059 -2.221 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -5.530 4.946 -1.108 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -3.823 5.673 1.356 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -4.215 4.001 0.890 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -2.517 4.492 1.097 1.00 0.00 H new ATOM 749 N CYS A 54 -0.629 4.383 -1.140 1.00 0.00 N ATOM 750 CA CYS A 54 0.713 4.035 -0.692 1.00 0.00 C ATOM 751 C CYS A 54 0.752 3.860 0.824 1.00 0.00 C ATOM 752 O CYS A 54 -0.198 4.209 1.524 1.00 0.00 O ATOM 753 CB CYS A 54 1.711 5.113 -1.118 1.00 0.00 C ATOM 754 SG CYS A 54 3.457 4.622 -0.942 1.00 0.00 S ATOM 0 H CYS A 54 -0.717 5.329 -1.511 1.00 0.00 H new ATOM 0 HA CYS A 54 0.990 3.089 -1.157 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.522 5.377 -2.159 1.00 0.00 H new ATOM 0 HB3 CYS A 54 1.535 6.010 -0.525 1.00 0.00 H new ATOM 0 HG CYS A 54 4.176 5.251 -1.824 1.00 0.00 H new ATOM 759 N ALA A 55 1.858 3.318 1.323 1.00 0.00 N ATOM 760 CA ALA A 55 2.022 3.098 2.755 1.00 0.00 C ATOM 761 C ALA A 55 2.987 4.114 3.358 1.00 0.00 C ATOM 762 O ALA A 55 3.104 4.223 4.579 1.00 0.00 O ATOM 763 CB ALA A 55 2.510 1.682 3.019 1.00 0.00 C ATOM 0 H ALA A 55 2.654 3.023 0.757 1.00 0.00 H new ATOM 0 HA ALA A 55 1.051 3.230 3.232 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.628 1.532 4.092 1.00 0.00 H new ATOM 0 HB2 ALA A 55 1.783 0.968 2.631 1.00 0.00 H new ATOM 0 HB3 ALA A 55 3.469 1.529 2.524 1.00 0.00 H new ATOM 769 N ASP A 56 3.676 4.853 2.496 1.00 0.00 N ATOM 770 CA ASP A 56 4.631 5.860 2.945 1.00 0.00 C ATOM 771 C ASP A 56 4.059 7.264 2.776 1.00 0.00 C ATOM 772 O ASP A 56 4.233 8.125 3.639 1.00 0.00 O ATOM 773 CB ASP A 56 5.942 5.733 2.167 1.00 0.00 C ATOM 774 CG ASP A 56 7.132 6.252 2.950 1.00 0.00 C ATOM 775 OD1 ASP A 56 7.021 6.371 4.187 1.00 0.00 O ATOM 776 OD2 ASP A 56 8.174 6.541 2.324 1.00 0.00 O ATOM 0 H ASP A 56 3.591 4.774 1.483 1.00 0.00 H new ATOM 0 HA ASP A 56 4.828 5.692 4.004 1.00 0.00 H new ATOM 0 HB2 ASP A 56 6.108 4.687 1.909 1.00 0.00 H new ATOM 0 HB3 ASP A 56 5.860 6.283 1.230 1.00 0.00 H new ATOM 781 N CYS A 57 3.377 7.489 1.658 1.00 0.00 N ATOM 782 CA CYS A 57 2.781 8.789 1.374 1.00 0.00 C ATOM 783 C CYS A 57 1.260 8.685 1.300 1.00 0.00 C ATOM 784 O CYS A 57 0.555 9.692 1.358 1.00 0.00 O ATOM 785 CB CYS A 57 3.330 9.349 0.061 1.00 0.00 C ATOM 786 SG CYS A 57 3.146 8.226 -1.361 1.00 0.00 S ATOM 0 H CYS A 57 3.223 6.788 0.934 1.00 0.00 H new ATOM 0 HA CYS A 57 3.042 9.467 2.187 1.00 0.00 H new ATOM 0 HB2 CYS A 57 2.822 10.287 -0.162 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.387 9.582 0.192 1.00 0.00 H new ATOM 0 HG CYS A 57 3.485 7.021 -1.009 1.00 0.00 H new ATOM 791 N ASN A 58 0.762 7.460 1.171 1.00 0.00 N ATOM 792 CA ASN A 58 -0.675 7.223 1.088 1.00 0.00 C ATOM 793 C ASN A 58 -1.258 7.856 -0.172 1.00 0.00 C ATOM 794 O ASN A 58 -2.330 8.461 -0.137 1.00 0.00 O ATOM 795 CB ASN A 58 -1.378 7.785 2.326 1.00 0.00 C ATOM 796 CG ASN A 58 -2.652 7.033 2.658 1.00 0.00 C ATOM 797 OD1 ASN A 58 -2.611 5.927 3.195 1.00 0.00 O ATOM 798 ND2 ASN A 58 -3.793 7.633 2.338 1.00 0.00 N ATOM 0 H ASN A 58 1.332 6.616 1.122 1.00 0.00 H new ATOM 0 HA ASN A 58 -0.839 6.146 1.042 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -0.700 7.739 3.178 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -1.612 8.837 2.161 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -4.683 7.176 2.537 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -3.779 8.551 1.894 1.00 0.00 H new ATOM 805 N LEU A 59 -0.546 7.710 -1.284 1.00 0.00 N ATOM 806 CA LEU A 59 -0.993 8.266 -2.557 1.00 0.00 C ATOM 807 C LEU A 59 -1.883 7.276 -3.301 1.00 0.00 C ATOM 808 O LEU A 59 -1.719 6.063 -3.177 1.00 0.00 O ATOM 809 CB LEU A 59 0.211 8.638 -3.424 1.00 0.00 C ATOM 810 CG LEU A 59 -0.108 9.269 -4.780 1.00 0.00 C ATOM 811 CD1 LEU A 59 -0.873 10.570 -4.597 1.00 0.00 C ATOM 812 CD2 LEU A 59 1.170 9.507 -5.571 1.00 0.00 C ATOM 0 H LEU A 59 0.343 7.212 -1.330 1.00 0.00 H new ATOM 0 HA LEU A 59 -1.575 9.164 -2.349 1.00 0.00 H new ATOM 0 HB2 LEU A 59 0.838 9.330 -2.862 1.00 0.00 H new ATOM 0 HB3 LEU A 59 0.803 7.738 -3.594 1.00 0.00 H new ATOM 0 HG LEU A 59 -0.737 8.578 -5.342 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -1.091 11.004 -5.573 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -1.807 10.372 -4.071 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -0.270 11.268 -4.016 1.00 0.00 H new ATOM 0 HD21 LEU A 59 0.924 9.956 -6.533 1.00 0.00 H new ATOM 0 HD22 LEU A 59 1.823 10.178 -5.013 1.00 0.00 H new ATOM 0 HD23 LEU A 59 1.679 8.557 -5.734 1.00 0.00 H new ATOM 824 N ASN A 60 -2.826 7.802 -4.077 1.00 0.00 N ATOM 825 CA ASN A 60 -3.741 6.965 -4.843 1.00 0.00 C ATOM 826 C ASN A 60 -2.978 6.087 -5.831 1.00 0.00 C ATOM 827 O ASN A 60 -2.360 6.586 -6.772 1.00 0.00 O ATOM 828 CB ASN A 60 -4.754 7.833 -5.592 1.00 0.00 C ATOM 829 CG ASN A 60 -5.892 8.293 -4.701 1.00 0.00 C ATOM 830 OD1 ASN A 60 -5.972 9.465 -4.333 1.00 0.00 O ATOM 831 ND2 ASN A 60 -6.778 7.369 -4.349 1.00 0.00 N ATOM 0 H ASN A 60 -2.976 8.804 -4.191 1.00 0.00 H new ATOM 0 HA ASN A 60 -4.273 6.318 -4.145 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -4.246 8.704 -6.007 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -5.159 7.270 -6.433 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -7.565 7.619 -3.750 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -6.672 6.409 -4.678 1.00 0.00 H new ATOM 838 N LEU A 61 -3.027 4.778 -5.610 1.00 0.00 N ATOM 839 CA LEU A 61 -2.341 3.830 -6.481 1.00 0.00 C ATOM 840 C LEU A 61 -3.298 3.255 -7.521 1.00 0.00 C ATOM 841 O LEU A 61 -2.872 2.682 -8.524 1.00 0.00 O ATOM 842 CB LEU A 61 -1.729 2.698 -5.654 1.00 0.00 C ATOM 843 CG LEU A 61 -0.753 3.122 -4.555 1.00 0.00 C ATOM 844 CD1 LEU A 61 -0.341 1.922 -3.716 1.00 0.00 C ATOM 845 CD2 LEU A 61 0.469 3.798 -5.159 1.00 0.00 C ATOM 0 H LEU A 61 -3.534 4.349 -4.836 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.545 4.363 -7.001 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -2.539 2.132 -5.194 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -1.210 2.020 -6.331 1.00 0.00 H new ATOM 0 HG LEU A 61 -1.255 3.839 -3.905 1.00 0.00 H new ATOM 0 HD11 LEU A 61 0.353 2.242 -2.939 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -1.224 1.481 -3.254 1.00 0.00 H new ATOM 0 HD13 LEU A 61 0.143 1.182 -4.353 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.152 4.093 -4.363 1.00 0.00 H new ATOM 0 HD22 LEU A 61 0.973 3.104 -5.832 1.00 0.00 H new ATOM 0 HD23 LEU A 61 0.158 4.682 -5.716 1.00 0.00 H new ATOM 857 N LYS A 62 -4.594 3.413 -7.276 1.00 0.00 N ATOM 858 CA LYS A 62 -5.613 2.914 -8.191 1.00 0.00 C ATOM 859 C LYS A 62 -5.147 3.029 -9.639 1.00 0.00 C ATOM 860 O LYS A 62 -5.006 2.024 -10.336 1.00 0.00 O ATOM 861 CB LYS A 62 -6.921 3.686 -8.003 1.00 0.00 C ATOM 862 CG LYS A 62 -7.941 3.433 -9.099 1.00 0.00 C ATOM 863 CD LYS A 62 -8.934 2.355 -8.699 1.00 0.00 C ATOM 864 CE LYS A 62 -10.142 2.947 -7.988 1.00 0.00 C ATOM 865 NZ LYS A 62 -11.231 3.294 -8.942 1.00 0.00 N ATOM 0 H LYS A 62 -4.964 3.884 -6.450 1.00 0.00 H new ATOM 0 HA LYS A 62 -5.784 1.862 -7.964 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -7.358 3.414 -7.042 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -6.701 4.753 -7.963 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -8.475 4.357 -9.320 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -7.428 3.135 -10.013 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -9.262 1.813 -9.586 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -8.445 1.632 -8.047 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -10.516 2.234 -7.253 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -9.840 3.840 -7.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -12.036 3.694 -8.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -10.882 3.993 -9.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -11.537 2.437 -9.446 1.00 0.00 H new ATOM 879 N GLN A 63 -4.908 4.258 -10.084 1.00 0.00 N ATOM 880 CA GLN A 63 -4.457 4.502 -11.448 1.00 0.00 C ATOM 881 C GLN A 63 -2.936 4.433 -11.540 1.00 0.00 C ATOM 882 O GLN A 63 -2.385 3.859 -12.479 1.00 0.00 O ATOM 883 CB GLN A 63 -4.947 5.868 -11.934 1.00 0.00 C ATOM 884 CG GLN A 63 -4.823 6.965 -10.889 1.00 0.00 C ATOM 885 CD GLN A 63 -5.053 8.348 -11.465 1.00 0.00 C ATOM 886 OE1 GLN A 63 -5.925 9.088 -11.007 1.00 0.00 O ATOM 887 NE2 GLN A 63 -4.269 8.706 -12.476 1.00 0.00 N ATOM 0 H GLN A 63 -5.019 5.100 -9.519 1.00 0.00 H new ATOM 0 HA GLN A 63 -4.877 3.725 -12.086 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -4.379 6.155 -12.819 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -5.990 5.784 -12.238 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -5.542 6.784 -10.090 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -3.831 6.923 -10.440 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -3.559 8.061 -12.824 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -4.377 9.625 -12.904 1.00 0.00 H new ATOM 896 N LYS A 64 -2.262 5.023 -10.558 1.00 0.00 N ATOM 897 CA LYS A 64 -0.805 5.029 -10.526 1.00 0.00 C ATOM 898 C LYS A 64 -0.258 3.611 -10.391 1.00 0.00 C ATOM 899 O LYS A 64 -0.808 2.791 -9.656 1.00 0.00 O ATOM 900 CB LYS A 64 -0.303 5.893 -9.367 1.00 0.00 C ATOM 901 CG LYS A 64 -0.840 7.314 -9.391 1.00 0.00 C ATOM 902 CD LYS A 64 -0.262 8.147 -8.259 1.00 0.00 C ATOM 903 CE LYS A 64 -0.752 9.586 -8.320 1.00 0.00 C ATOM 904 NZ LYS A 64 0.159 10.449 -9.122 1.00 0.00 N ATOM 0 H LYS A 64 -2.703 5.503 -9.773 1.00 0.00 H new ATOM 0 HA LYS A 64 -0.448 5.450 -11.466 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -0.585 5.423 -8.425 1.00 0.00 H new ATOM 0 HB3 LYS A 64 0.786 5.925 -9.393 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -0.598 7.779 -10.347 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -1.927 7.295 -9.312 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -0.542 7.706 -7.302 1.00 0.00 H new ATOM 0 HD3 LYS A 64 0.827 8.130 -8.312 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -1.752 9.611 -8.754 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -0.833 9.985 -7.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -0.210 11.421 -9.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 1.107 10.446 -8.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 0.217 10.084 -10.094 1.00 0.00 H new ATOM 918 N GLY A 65 0.829 3.330 -11.103 1.00 0.00 N ATOM 919 CA GLY A 65 1.432 2.011 -11.047 1.00 0.00 C ATOM 920 C GLY A 65 1.641 1.529 -9.625 1.00 0.00 C ATOM 921 O GLY A 65 2.501 2.042 -8.909 1.00 0.00 O ATOM 0 H GLY A 65 1.303 3.992 -11.718 1.00 0.00 H new ATOM 0 HA2 GLY A 65 0.797 1.302 -11.578 1.00 0.00 H new ATOM 0 HA3 GLY A 65 2.391 2.031 -11.565 1.00 0.00 H new ATOM 925 N TYR A 66 0.852 0.543 -9.214 1.00 0.00 N ATOM 926 CA TYR A 66 0.952 -0.005 -7.867 1.00 0.00 C ATOM 927 C TYR A 66 2.155 -0.936 -7.746 1.00 0.00 C ATOM 928 O TYR A 66 2.704 -1.394 -8.748 1.00 0.00 O ATOM 929 CB TYR A 66 -0.328 -0.758 -7.504 1.00 0.00 C ATOM 930 CG TYR A 66 -0.422 -2.131 -8.130 1.00 0.00 C ATOM 931 CD1 TYR A 66 0.081 -3.250 -7.477 1.00 0.00 C ATOM 932 CD2 TYR A 66 -1.014 -2.310 -9.374 1.00 0.00 C ATOM 933 CE1 TYR A 66 -0.002 -4.506 -8.046 1.00 0.00 C ATOM 934 CE2 TYR A 66 -1.103 -3.563 -9.950 1.00 0.00 C ATOM 935 CZ TYR A 66 -0.594 -4.657 -9.282 1.00 0.00 C ATOM 936 OH TYR A 66 -0.680 -5.907 -9.852 1.00 0.00 O ATOM 0 H TYR A 66 0.136 0.107 -9.795 1.00 0.00 H new ATOM 0 HA TYR A 66 1.086 0.825 -7.173 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -0.386 -0.858 -6.420 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -1.188 -0.166 -7.816 1.00 0.00 H new ATOM 0 HD1 TYR A 66 0.545 -3.136 -6.508 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -1.412 -1.455 -9.900 1.00 0.00 H new ATOM 0 HE1 TYR A 66 0.395 -5.365 -7.525 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -1.568 -3.685 -10.917 1.00 0.00 H new ATOM 0 HH TYR A 66 -1.126 -5.840 -10.722 1.00 0.00 H new ATOM 946 N PHE A 67 2.559 -1.213 -6.510 1.00 0.00 N ATOM 947 CA PHE A 67 3.696 -2.089 -6.255 1.00 0.00 C ATOM 948 C PHE A 67 3.424 -3.001 -5.063 1.00 0.00 C ATOM 949 O PHE A 67 2.393 -2.884 -4.400 1.00 0.00 O ATOM 950 CB PHE A 67 4.958 -1.261 -6.001 1.00 0.00 C ATOM 951 CG PHE A 67 5.685 -0.875 -7.257 1.00 0.00 C ATOM 952 CD1 PHE A 67 5.094 -0.030 -8.183 1.00 0.00 C ATOM 953 CD2 PHE A 67 6.959 -1.356 -7.511 1.00 0.00 C ATOM 954 CE1 PHE A 67 5.761 0.328 -9.340 1.00 0.00 C ATOM 955 CE2 PHE A 67 7.630 -1.001 -8.666 1.00 0.00 C ATOM 956 CZ PHE A 67 7.030 -0.159 -9.582 1.00 0.00 C ATOM 0 H PHE A 67 2.115 -0.843 -5.669 1.00 0.00 H new ATOM 0 HA PHE A 67 3.849 -2.710 -7.137 1.00 0.00 H new ATOM 0 HB2 PHE A 67 4.686 -0.357 -5.456 1.00 0.00 H new ATOM 0 HB3 PHE A 67 5.633 -1.829 -5.360 1.00 0.00 H new ATOM 0 HD1 PHE A 67 4.101 0.353 -7.999 1.00 0.00 H new ATOM 0 HD2 PHE A 67 7.433 -2.015 -6.799 1.00 0.00 H new ATOM 0 HE1 PHE A 67 5.290 0.988 -10.054 1.00 0.00 H new ATOM 0 HE2 PHE A 67 8.623 -1.382 -8.852 1.00 0.00 H new ATOM 0 HZ PHE A 67 7.553 0.118 -10.486 1.00 0.00 H new ATOM 966 N PHE A 68 4.355 -3.911 -4.797 1.00 0.00 N ATOM 967 CA PHE A 68 4.216 -4.845 -3.686 1.00 0.00 C ATOM 968 C PHE A 68 5.574 -5.161 -3.068 1.00 0.00 C ATOM 969 O PHE A 68 6.347 -5.952 -3.610 1.00 0.00 O ATOM 970 CB PHE A 68 3.545 -6.137 -4.159 1.00 0.00 C ATOM 971 CG PHE A 68 2.047 -6.109 -4.051 1.00 0.00 C ATOM 972 CD1 PHE A 68 1.416 -6.517 -2.887 1.00 0.00 C ATOM 973 CD2 PHE A 68 1.271 -5.676 -5.113 1.00 0.00 C ATOM 974 CE1 PHE A 68 0.038 -6.492 -2.784 1.00 0.00 C ATOM 975 CE2 PHE A 68 -0.108 -5.649 -5.016 1.00 0.00 C ATOM 976 CZ PHE A 68 -0.725 -6.058 -3.850 1.00 0.00 C ATOM 0 H PHE A 68 5.214 -4.022 -5.336 1.00 0.00 H new ATOM 0 HA PHE A 68 3.591 -4.376 -2.926 1.00 0.00 H new ATOM 0 HB2 PHE A 68 3.823 -6.323 -5.196 1.00 0.00 H new ATOM 0 HB3 PHE A 68 3.928 -6.972 -3.572 1.00 0.00 H new ATOM 0 HD1 PHE A 68 2.008 -6.858 -2.051 1.00 0.00 H new ATOM 0 HD2 PHE A 68 1.748 -5.356 -6.027 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -0.442 -6.812 -1.871 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -0.702 -5.308 -5.851 1.00 0.00 H new ATOM 0 HZ PHE A 68 -1.802 -6.038 -3.772 1.00 0.00 H new ATOM 986 N VAL A 69 5.859 -4.538 -1.929 1.00 0.00 N ATOM 987 CA VAL A 69 7.123 -4.752 -1.235 1.00 0.00 C ATOM 988 C VAL A 69 6.892 -5.198 0.204 1.00 0.00 C ATOM 989 O VAL A 69 6.219 -4.515 0.975 1.00 0.00 O ATOM 990 CB VAL A 69 7.985 -3.476 -1.233 1.00 0.00 C ATOM 991 CG1 VAL A 69 9.319 -3.733 -0.548 1.00 0.00 C ATOM 992 CG2 VAL A 69 8.194 -2.971 -2.653 1.00 0.00 C ATOM 0 H VAL A 69 5.231 -3.880 -1.467 1.00 0.00 H new ATOM 0 HA VAL A 69 7.651 -5.538 -1.775 1.00 0.00 H new ATOM 0 HB VAL A 69 7.458 -2.704 -0.672 1.00 0.00 H new ATOM 0 HG11 VAL A 69 9.914 -2.820 -0.556 1.00 0.00 H new ATOM 0 HG12 VAL A 69 9.145 -4.043 0.482 1.00 0.00 H new ATOM 0 HG13 VAL A 69 9.855 -4.520 -1.078 1.00 0.00 H new ATOM 0 HG21 VAL A 69 8.805 -2.069 -2.632 1.00 0.00 H new ATOM 0 HG22 VAL A 69 8.698 -3.738 -3.241 1.00 0.00 H new ATOM 0 HG23 VAL A 69 7.228 -2.744 -3.104 1.00 0.00 H new ATOM 1002 N GLU A 70 7.454 -6.350 0.559 1.00 0.00 N ATOM 1003 CA GLU A 70 7.309 -6.887 1.906 1.00 0.00 C ATOM 1004 C GLU A 70 5.837 -6.966 2.304 1.00 0.00 C ATOM 1005 O GLU A 70 5.456 -6.553 3.398 1.00 0.00 O ATOM 1006 CB GLU A 70 8.074 -6.023 2.910 1.00 0.00 C ATOM 1007 CG GLU A 70 9.568 -5.956 2.640 1.00 0.00 C ATOM 1008 CD GLU A 70 10.332 -5.269 3.756 1.00 0.00 C ATOM 1009 OE1 GLU A 70 9.938 -5.428 4.930 1.00 0.00 O ATOM 1010 OE2 GLU A 70 11.325 -4.574 3.454 1.00 0.00 O ATOM 0 H GLU A 70 8.013 -6.928 -0.068 1.00 0.00 H new ATOM 0 HA GLU A 70 7.725 -7.894 1.914 1.00 0.00 H new ATOM 0 HB2 GLU A 70 7.665 -5.013 2.894 1.00 0.00 H new ATOM 0 HB3 GLU A 70 7.912 -6.417 3.913 1.00 0.00 H new ATOM 0 HG2 GLU A 70 9.955 -6.966 2.508 1.00 0.00 H new ATOM 0 HG3 GLU A 70 9.741 -5.423 1.705 1.00 0.00 H new ATOM 1017 N GLY A 71 5.015 -7.500 1.406 1.00 0.00 N ATOM 1018 CA GLY A 71 3.595 -7.623 1.681 1.00 0.00 C ATOM 1019 C GLY A 71 2.935 -6.281 1.931 1.00 0.00 C ATOM 1020 O GLY A 71 2.027 -6.174 2.754 1.00 0.00 O ATOM 0 H GLY A 71 5.307 -7.850 0.493 1.00 0.00 H new ATOM 0 HA2 GLY A 71 3.106 -8.114 0.839 1.00 0.00 H new ATOM 0 HA3 GLY A 71 3.451 -8.263 2.551 1.00 0.00 H new ATOM 1024 N GLU A 72 3.394 -5.256 1.220 1.00 0.00 N ATOM 1025 CA GLU A 72 2.842 -3.914 1.372 1.00 0.00 C ATOM 1026 C GLU A 72 2.808 -3.185 0.032 1.00 0.00 C ATOM 1027 O GLU A 72 3.653 -3.414 -0.834 1.00 0.00 O ATOM 1028 CB GLU A 72 3.666 -3.111 2.381 1.00 0.00 C ATOM 1029 CG GLU A 72 3.052 -1.768 2.736 1.00 0.00 C ATOM 1030 CD GLU A 72 3.388 -1.328 4.148 1.00 0.00 C ATOM 1031 OE1 GLU A 72 4.476 -1.694 4.640 1.00 0.00 O ATOM 1032 OE2 GLU A 72 2.564 -0.617 4.761 1.00 0.00 O ATOM 0 H GLU A 72 4.145 -5.328 0.534 1.00 0.00 H new ATOM 0 HA GLU A 72 1.821 -4.008 1.741 1.00 0.00 H new ATOM 0 HB2 GLU A 72 3.784 -3.699 3.291 1.00 0.00 H new ATOM 0 HB3 GLU A 72 4.664 -2.949 1.975 1.00 0.00 H new ATOM 0 HG2 GLU A 72 3.403 -1.014 2.031 1.00 0.00 H new ATOM 0 HG3 GLU A 72 1.969 -1.827 2.626 1.00 0.00 H new ATOM 1039 N LEU A 73 1.824 -2.307 -0.131 1.00 0.00 N ATOM 1040 CA LEU A 73 1.678 -1.544 -1.366 1.00 0.00 C ATOM 1041 C LEU A 73 2.467 -0.240 -1.297 1.00 0.00 C ATOM 1042 O LEU A 73 2.679 0.312 -0.217 1.00 0.00 O ATOM 1043 CB LEU A 73 0.201 -1.246 -1.632 1.00 0.00 C ATOM 1044 CG LEU A 73 -0.530 -2.235 -2.541 1.00 0.00 C ATOM 1045 CD1 LEU A 73 -2.025 -2.209 -2.264 1.00 0.00 C ATOM 1046 CD2 LEU A 73 -0.251 -1.922 -4.003 1.00 0.00 C ATOM 0 H LEU A 73 1.116 -2.106 0.576 1.00 0.00 H new ATOM 0 HA LEU A 73 2.075 -2.144 -2.185 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -0.320 -1.210 -0.675 1.00 0.00 H new ATOM 0 HB3 LEU A 73 0.125 -0.253 -2.074 1.00 0.00 H new ATOM 0 HG LEU A 73 -0.159 -3.238 -2.328 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -2.529 -2.919 -2.920 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -2.207 -2.483 -1.225 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -2.412 -1.207 -2.448 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -0.779 -2.636 -4.635 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -0.594 -0.913 -4.231 1.00 0.00 H new ATOM 0 HD23 LEU A 73 0.820 -1.993 -4.192 1.00 0.00 H new ATOM 1058 N TYR A 74 2.897 0.247 -2.456 1.00 0.00 N ATOM 1059 CA TYR A 74 3.663 1.485 -2.527 1.00 0.00 C ATOM 1060 C TYR A 74 3.527 2.131 -3.902 1.00 0.00 C ATOM 1061 O TYR A 74 3.104 1.489 -4.864 1.00 0.00 O ATOM 1062 CB TYR A 74 5.137 1.216 -2.221 1.00 0.00 C ATOM 1063 CG TYR A 74 5.412 0.942 -0.759 1.00 0.00 C ATOM 1064 CD1 TYR A 74 5.471 1.980 0.163 1.00 0.00 C ATOM 1065 CD2 TYR A 74 5.611 -0.354 -0.301 1.00 0.00 C ATOM 1066 CE1 TYR A 74 5.722 1.734 1.499 1.00 0.00 C ATOM 1067 CE2 TYR A 74 5.862 -0.609 1.033 1.00 0.00 C ATOM 1068 CZ TYR A 74 5.917 0.438 1.929 1.00 0.00 C ATOM 1069 OH TYR A 74 6.166 0.189 3.260 1.00 0.00 O ATOM 0 H TYR A 74 2.728 -0.197 -3.359 1.00 0.00 H new ATOM 0 HA TYR A 74 3.264 2.173 -1.781 1.00 0.00 H new ATOM 0 HB2 TYR A 74 5.472 0.363 -2.811 1.00 0.00 H new ATOM 0 HB3 TYR A 74 5.728 2.075 -2.538 1.00 0.00 H new ATOM 0 HD1 TYR A 74 5.318 2.996 -0.170 1.00 0.00 H new ATOM 0 HD2 TYR A 74 5.569 -1.176 -1.000 1.00 0.00 H new ATOM 0 HE1 TYR A 74 5.765 2.552 2.203 1.00 0.00 H new ATOM 0 HE2 TYR A 74 6.014 -1.623 1.373 1.00 0.00 H new ATOM 0 HH TYR A 74 5.735 -0.652 3.522 1.00 0.00 H new ATOM 1079 N CYS A 75 3.889 3.407 -3.988 1.00 0.00 N ATOM 1080 CA CYS A 75 3.809 4.142 -5.244 1.00 0.00 C ATOM 1081 C CYS A 75 5.061 3.918 -6.087 1.00 0.00 C ATOM 1082 O CYS A 75 6.103 3.513 -5.572 1.00 0.00 O ATOM 1083 CB CYS A 75 3.624 5.637 -4.974 1.00 0.00 C ATOM 1084 SG CYS A 75 4.974 6.391 -4.011 1.00 0.00 S ATOM 0 H CYS A 75 4.241 3.953 -3.202 1.00 0.00 H new ATOM 0 HA CYS A 75 2.948 3.770 -5.799 1.00 0.00 H new ATOM 0 HB2 CYS A 75 3.536 6.159 -5.927 1.00 0.00 H new ATOM 0 HB3 CYS A 75 2.685 5.786 -4.441 1.00 0.00 H new ATOM 0 HG CYS A 75 4.474 7.081 -3.029 1.00 0.00 H new ATOM 1089 N GLU A 76 4.951 4.185 -7.384 1.00 0.00 N ATOM 1090 CA GLU A 76 6.074 4.012 -8.297 1.00 0.00 C ATOM 1091 C GLU A 76 7.341 4.646 -7.729 1.00 0.00 C ATOM 1092 O GLU A 76 8.434 4.091 -7.845 1.00 0.00 O ATOM 1093 CB GLU A 76 5.751 4.626 -9.661 1.00 0.00 C ATOM 1094 CG GLU A 76 6.672 4.155 -10.774 1.00 0.00 C ATOM 1095 CD GLU A 76 6.311 4.751 -12.121 1.00 0.00 C ATOM 1096 OE1 GLU A 76 5.143 5.156 -12.296 1.00 0.00 O ATOM 1097 OE2 GLU A 76 7.196 4.812 -13.000 1.00 0.00 O ATOM 0 H GLU A 76 4.096 4.522 -7.826 1.00 0.00 H new ATOM 0 HA GLU A 76 6.247 2.943 -8.420 1.00 0.00 H new ATOM 0 HB2 GLU A 76 4.722 4.383 -9.925 1.00 0.00 H new ATOM 0 HB3 GLU A 76 5.812 5.712 -9.585 1.00 0.00 H new ATOM 0 HG2 GLU A 76 7.700 4.421 -10.527 1.00 0.00 H new ATOM 0 HG3 GLU A 76 6.631 3.068 -10.839 1.00 0.00 H new ATOM 1104 N THR A 77 7.185 5.814 -7.113 1.00 0.00 N ATOM 1105 CA THR A 77 8.314 6.526 -6.528 1.00 0.00 C ATOM 1106 C THR A 77 8.959 5.712 -5.411 1.00 0.00 C ATOM 1107 O THR A 77 10.071 5.204 -5.562 1.00 0.00 O ATOM 1108 CB THR A 77 7.886 7.895 -5.967 1.00 0.00 C ATOM 1109 OG1 THR A 77 7.277 8.678 -7.000 1.00 0.00 O ATOM 1110 CG2 THR A 77 9.080 8.643 -5.394 1.00 0.00 C ATOM 0 H THR A 77 6.287 6.287 -7.007 1.00 0.00 H new ATOM 0 HA THR A 77 9.038 6.679 -7.328 1.00 0.00 H new ATOM 0 HB THR A 77 7.166 7.726 -5.166 1.00 0.00 H new ATOM 0 HG1 THR A 77 7.006 9.546 -6.635 1.00 0.00 H new ATOM 0 HG21 THR A 77 8.753 9.607 -5.004 1.00 0.00 H new ATOM 0 HG22 THR A 77 9.524 8.058 -4.589 1.00 0.00 H new ATOM 0 HG23 THR A 77 9.820 8.802 -6.178 1.00 0.00 H new ATOM 1118 N HIS A 78 8.253 5.589 -4.291 1.00 0.00 N ATOM 1119 CA HIS A 78 8.756 4.834 -3.149 1.00 0.00 C ATOM 1120 C HIS A 78 9.101 3.404 -3.553 1.00 0.00 C ATOM 1121 O HIS A 78 10.232 2.953 -3.371 1.00 0.00 O ATOM 1122 CB HIS A 78 7.723 4.824 -2.022 1.00 0.00 C ATOM 1123 CG HIS A 78 7.681 6.098 -1.236 1.00 0.00 C ATOM 1124 ND1 HIS A 78 6.507 6.742 -0.908 1.00 0.00 N ATOM 1125 CD2 HIS A 78 8.679 6.847 -0.710 1.00 0.00 C ATOM 1126 CE1 HIS A 78 6.784 7.833 -0.216 1.00 0.00 C ATOM 1127 NE2 HIS A 78 8.095 7.919 -0.082 1.00 0.00 N ATOM 0 H HIS A 78 7.331 6.002 -4.150 1.00 0.00 H new ATOM 0 HA HIS A 78 9.664 5.321 -2.794 1.00 0.00 H new ATOM 0 HB2 HIS A 78 6.737 4.636 -2.446 1.00 0.00 H new ATOM 0 HB3 HIS A 78 7.943 3.997 -1.347 1.00 0.00 H new ATOM 0 HD1 HIS A 78 5.571 6.426 -1.160 1.00 0.00 H new ATOM 0 HD2 HIS A 78 9.737 6.640 -0.773 1.00 0.00 H new ATOM 0 HE1 HIS A 78 6.061 8.535 0.174 1.00 0.00 H new ATOM 1135 N ALA A 79 8.119 2.696 -4.100 1.00 0.00 N ATOM 1136 CA ALA A 79 8.319 1.317 -4.530 1.00 0.00 C ATOM 1137 C ALA A 79 9.646 1.158 -5.263 1.00 0.00 C ATOM 1138 O ALA A 79 10.492 0.355 -4.868 1.00 0.00 O ATOM 1139 CB ALA A 79 7.167 0.869 -5.417 1.00 0.00 C ATOM 0 H ALA A 79 7.177 3.054 -4.256 1.00 0.00 H new ATOM 0 HA ALA A 79 8.346 0.686 -3.642 1.00 0.00 H new ATOM 0 HB1 ALA A 79 7.329 -0.162 -5.731 1.00 0.00 H new ATOM 0 HB2 ALA A 79 6.232 0.936 -4.861 1.00 0.00 H new ATOM 0 HB3 ALA A 79 7.113 1.512 -6.296 1.00 0.00 H new ATOM 1145 N ARG A 80 9.822 1.927 -6.333 1.00 0.00 N ATOM 1146 CA ARG A 80 11.047 1.869 -7.122 1.00 0.00 C ATOM 1147 C ARG A 80 12.277 1.926 -6.221 1.00 0.00 C ATOM 1148 O ARG A 80 13.243 1.191 -6.426 1.00 0.00 O ATOM 1149 CB ARG A 80 11.084 3.021 -8.128 1.00 0.00 C ATOM 1150 CG ARG A 80 10.434 2.687 -9.461 1.00 0.00 C ATOM 1151 CD ARG A 80 11.021 3.518 -10.591 1.00 0.00 C ATOM 1152 NE ARG A 80 10.609 3.025 -11.903 1.00 0.00 N ATOM 1153 CZ ARG A 80 11.176 1.988 -12.510 1.00 0.00 C ATOM 1154 NH1 ARG A 80 12.173 1.338 -11.925 1.00 0.00 N ATOM 1155 NH2 ARG A 80 10.746 1.600 -13.703 1.00 0.00 N ATOM 0 H ARG A 80 9.132 2.597 -6.673 1.00 0.00 H new ATOM 0 HA ARG A 80 11.058 0.922 -7.662 1.00 0.00 H new ATOM 0 HB2 ARG A 80 10.582 3.886 -7.695 1.00 0.00 H new ATOM 0 HB3 ARG A 80 12.121 3.308 -8.301 1.00 0.00 H new ATOM 0 HG2 ARG A 80 10.570 1.628 -9.678 1.00 0.00 H new ATOM 0 HG3 ARG A 80 9.360 2.864 -9.398 1.00 0.00 H new ATOM 0 HD2 ARG A 80 10.707 4.556 -10.479 1.00 0.00 H new ATOM 0 HD3 ARG A 80 12.109 3.505 -10.524 1.00 0.00 H new ATOM 0 HE ARG A 80 9.844 3.503 -12.379 1.00 0.00 H new ATOM 0 HH11 ARG A 80 12.506 1.634 -11.007 1.00 0.00 H new ATOM 0 HH12 ARG A 80 12.607 0.542 -12.393 1.00 0.00 H new ATOM 0 HH21 ARG A 80 9.979 2.098 -14.155 1.00 0.00 H new ATOM 0 HH22 ARG A 80 11.182 0.804 -14.168 1.00 0.00 H new ATOM 1169 N ALA A 81 12.235 2.805 -5.225 1.00 0.00 N ATOM 1170 CA ALA A 81 13.345 2.956 -4.293 1.00 0.00 C ATOM 1171 C ALA A 81 13.590 1.667 -3.516 1.00 0.00 C ATOM 1172 O ALA A 81 14.735 1.270 -3.299 1.00 0.00 O ATOM 1173 CB ALA A 81 13.077 4.109 -3.336 1.00 0.00 C ATOM 0 H ALA A 81 11.444 3.423 -5.043 1.00 0.00 H new ATOM 0 HA ALA A 81 14.243 3.177 -4.869 1.00 0.00 H new ATOM 0 HB1 ALA A 81 13.914 4.211 -2.645 1.00 0.00 H new ATOM 0 HB2 ALA A 81 12.960 5.033 -3.903 1.00 0.00 H new ATOM 0 HB3 ALA A 81 12.165 3.910 -2.774 1.00 0.00 H new ATOM 1179 N ARG A 82 12.507 1.019 -3.099 1.00 0.00 N ATOM 1180 CA ARG A 82 12.605 -0.225 -2.344 1.00 0.00 C ATOM 1181 C ARG A 82 13.072 -1.369 -3.239 1.00 0.00 C ATOM 1182 O ARG A 82 14.120 -1.970 -3.001 1.00 0.00 O ATOM 1183 CB ARG A 82 11.254 -0.573 -1.716 1.00 0.00 C ATOM 1184 CG ARG A 82 10.635 0.571 -0.929 1.00 0.00 C ATOM 1185 CD ARG A 82 9.149 0.347 -0.696 1.00 0.00 C ATOM 1186 NE ARG A 82 8.901 -0.562 0.420 1.00 0.00 N ATOM 1187 CZ ARG A 82 9.224 -0.286 1.678 1.00 0.00 C ATOM 1188 NH1 ARG A 82 9.804 0.867 1.980 1.00 0.00 N ATOM 1189 NH2 ARG A 82 8.966 -1.165 2.639 1.00 0.00 N ATOM 0 H ARG A 82 11.552 1.334 -3.271 1.00 0.00 H new ATOM 0 HA ARG A 82 13.340 -0.083 -1.552 1.00 0.00 H new ATOM 0 HB2 ARG A 82 10.564 -0.876 -2.504 1.00 0.00 H new ATOM 0 HB3 ARG A 82 11.380 -1.431 -1.055 1.00 0.00 H new ATOM 0 HG2 ARG A 82 11.144 0.672 0.030 1.00 0.00 H new ATOM 0 HG3 ARG A 82 10.783 1.507 -1.468 1.00 0.00 H new ATOM 0 HD2 ARG A 82 8.665 1.303 -0.499 1.00 0.00 H new ATOM 0 HD3 ARG A 82 8.697 -0.059 -1.601 1.00 0.00 H new ATOM 0 HE ARG A 82 8.455 -1.458 0.222 1.00 0.00 H new ATOM 0 HH11 ARG A 82 10.004 1.545 1.245 1.00 0.00 H new ATOM 0 HH12 ARG A 82 10.051 1.076 2.947 1.00 0.00 H new ATOM 0 HH21 ARG A 82 8.519 -2.053 2.411 1.00 0.00 H new ATOM 0 HH22 ARG A 82 9.215 -0.952 3.605 1.00 0.00 H new