USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=18 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 148:sc= -0.444! USER MOD Set 1.2: A 57 CYS SG : rot -46:sc= -0.752! USER MOD Set 1.3: A 75 CYS SG : rot -128:sc= 1.34 USER MOD Set 1.4: A 78 HIS : no HE2:sc= -3.13! C(o=-3!,f=-3.4!) USER MOD Set 2.1: A 28 CYS SG : rot 20:sc= -0.459 USER MOD Set 2.2: A 31 CYS SG : rot -46:sc= -1.13 USER MOD Set 2.3: A 33 SER OG : rot 49:sc= 1.22 USER MOD Set 2.4: A 48 HIS : no HE2:sc= -3.78! C(o=-5.7!,f=-6.6!) USER MOD Set 2.5: A 51 CYS SG : rot 172:sc= -1.58! USER MOD Set 3.1: A 41 LYS NZ :NH3+ 159:sc= 2.06 (180deg=-0.189) USER MOD Set 3.2: A 46 TYR OH : rot 180:sc= 0.582 USER MOD Single : A 25 MET CE :methyl -135:sc= -1.65 (180deg=-4.98!) USER MOD Single : A 30 LYS NZ :NH3+ 158:sc= -0.0967 (180deg=-0.49) USER MOD Single : A 45 LYS NZ :NH3+ -164:sc= 0.328 (180deg=0.226) USER MOD Single : A 58 ASN : amide:sc= -5.53! C(o=-5.5!,f=-5.2!) 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 X(o=0,f=0) USER MOD Single : A 64 LYS NZ :NH3+ -162:sc= -0.032 (180deg=-0.275) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 309 N MET A 25 -18.219 -11.328 0.473 1.00 0.00 N ATOM 310 CA MET A 25 -17.484 -10.190 -0.066 1.00 0.00 C ATOM 311 C MET A 25 -16.096 -10.093 0.559 1.00 0.00 C ATOM 312 O MET A 25 -15.863 -10.539 1.683 1.00 0.00 O ATOM 313 CB MET A 25 -18.258 -8.893 0.179 1.00 0.00 C ATOM 314 CG MET A 25 -17.951 -8.246 1.520 1.00 0.00 C ATOM 315 SD MET A 25 -18.097 -9.400 2.898 1.00 0.00 S ATOM 316 CE MET A 25 -16.612 -9.014 3.821 1.00 0.00 C ATOM 0 HA MET A 25 -17.370 -10.339 -1.140 1.00 0.00 H new ATOM 0 HB2 MET A 25 -18.027 -8.186 -0.618 1.00 0.00 H new ATOM 0 HB3 MET A 25 -19.326 -9.101 0.121 1.00 0.00 H new ATOM 0 HG2 MET A 25 -16.941 -7.837 1.499 1.00 0.00 H new ATOM 0 HG3 MET A 25 -18.630 -7.409 1.679 1.00 0.00 H new ATOM 0 HE1 MET A 25 -16.120 -9.939 4.122 1.00 0.00 H new ATOM 0 HE2 MET A 25 -15.936 -8.430 3.196 1.00 0.00 H new ATOM 0 HE3 MET A 25 -16.874 -8.437 4.708 1.00 0.00 H new ATOM 326 N PRO A 26 -15.151 -9.497 -0.184 1.00 0.00 N ATOM 327 CA PRO A 26 -13.771 -9.328 0.278 1.00 0.00 C ATOM 328 C PRO A 26 -13.658 -8.313 1.411 1.00 0.00 C ATOM 329 O PRO A 26 -14.432 -7.357 1.480 1.00 0.00 O ATOM 330 CB PRO A 26 -13.039 -8.822 -0.968 1.00 0.00 C ATOM 331 CG PRO A 26 -14.096 -8.166 -1.788 1.00 0.00 C ATOM 332 CD PRO A 26 -15.359 -8.942 -1.532 1.00 0.00 C ATOM 0 HA PRO A 26 -13.362 -10.253 0.684 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -12.249 -8.119 -0.705 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -12.568 -9.642 -1.511 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -14.216 -7.120 -1.505 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -13.835 -8.182 -2.846 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -16.240 -8.301 -1.571 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -15.504 -9.729 -2.272 1.00 0.00 H new ATOM 340 N LEU A 27 -12.691 -8.526 2.296 1.00 0.00 N ATOM 341 CA LEU A 27 -12.477 -7.629 3.426 1.00 0.00 C ATOM 342 C LEU A 27 -11.283 -6.714 3.177 1.00 0.00 C ATOM 343 O LEU A 27 -10.157 -7.180 2.997 1.00 0.00 O ATOM 344 CB LEU A 27 -12.259 -8.435 4.708 1.00 0.00 C ATOM 345 CG LEU A 27 -12.809 -7.815 5.993 1.00 0.00 C ATOM 346 CD1 LEU A 27 -12.182 -6.452 6.240 1.00 0.00 C ATOM 347 CD2 LEU A 27 -14.325 -7.701 5.923 1.00 0.00 C ATOM 0 H LEU A 27 -12.042 -9.312 2.253 1.00 0.00 H new ATOM 0 HA LEU A 27 -13.367 -7.010 3.540 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -12.715 -9.417 4.578 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -11.188 -8.595 4.835 1.00 0.00 H new ATOM 0 HG LEU A 27 -12.551 -8.467 6.827 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -12.586 -6.027 7.159 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -11.102 -6.560 6.335 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -12.408 -5.790 5.404 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -14.700 -7.258 6.846 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -14.604 -7.071 5.078 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.759 -8.693 5.795 1.00 0.00 H new ATOM 359 N CYS A 28 -11.534 -5.410 3.170 1.00 0.00 N ATOM 360 CA CYS A 28 -10.480 -4.428 2.945 1.00 0.00 C ATOM 361 C CYS A 28 -9.305 -4.665 3.889 1.00 0.00 C ATOM 362 O CYS A 28 -9.476 -4.724 5.107 1.00 0.00 O ATOM 363 CB CYS A 28 -11.024 -3.011 3.136 1.00 0.00 C ATOM 364 SG CYS A 28 -9.863 -1.696 2.645 1.00 0.00 S ATOM 0 H CYS A 28 -12.460 -5.008 3.318 1.00 0.00 H new ATOM 0 HA CYS A 28 -10.128 -4.539 1.919 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -11.942 -2.905 2.558 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -11.290 -2.874 4.184 1.00 0.00 H new ATOM 0 HG CYS A 28 -8.964 -2.187 1.844 1.00 0.00 H new ATOM 369 N ASP A 29 -8.113 -4.801 3.319 1.00 0.00 N ATOM 370 CA ASP A 29 -6.909 -5.031 4.109 1.00 0.00 C ATOM 371 C ASP A 29 -6.368 -3.719 4.669 1.00 0.00 C ATOM 372 O ASP A 29 -5.342 -3.697 5.349 1.00 0.00 O ATOM 373 CB ASP A 29 -5.839 -5.717 3.259 1.00 0.00 C ATOM 374 CG ASP A 29 -5.926 -7.229 3.329 1.00 0.00 C ATOM 375 OD1 ASP A 29 -5.530 -7.799 4.368 1.00 0.00 O ATOM 376 OD2 ASP A 29 -6.390 -7.842 2.345 1.00 0.00 O ATOM 0 H ASP A 29 -7.954 -4.756 2.312 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.170 -5.681 4.944 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -5.943 -5.398 2.222 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -4.852 -5.397 3.594 1.00 0.00 H new ATOM 381 N LYS A 30 -7.064 -2.625 4.376 1.00 0.00 N ATOM 382 CA LYS A 30 -6.654 -1.308 4.850 1.00 0.00 C ATOM 383 C LYS A 30 -7.430 -0.915 6.103 1.00 0.00 C ATOM 384 O LYS A 30 -6.841 -0.610 7.140 1.00 0.00 O ATOM 385 CB LYS A 30 -6.869 -0.261 3.755 1.00 0.00 C ATOM 386 CG LYS A 30 -6.450 1.141 4.163 1.00 0.00 C ATOM 387 CD LYS A 30 -5.031 1.451 3.718 1.00 0.00 C ATOM 388 CE LYS A 30 -4.499 2.709 4.388 1.00 0.00 C ATOM 389 NZ LYS A 30 -4.403 2.551 5.866 1.00 0.00 N ATOM 0 H LYS A 30 -7.914 -2.625 3.813 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.594 -1.352 5.100 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -6.308 -0.555 2.868 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -7.923 -0.250 3.477 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.136 1.868 3.727 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.523 1.243 5.246 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.382 0.608 3.956 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -5.007 1.576 2.635 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.515 2.948 3.983 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.153 3.549 4.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -3.719 3.236 6.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.335 2.720 6.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.088 1.586 6.092 1.00 0.00 H new ATOM 403 N CYS A 31 -8.755 -0.925 6.000 1.00 0.00 N ATOM 404 CA CYS A 31 -9.612 -0.571 7.125 1.00 0.00 C ATOM 405 C CYS A 31 -10.398 -1.784 7.614 1.00 0.00 C ATOM 406 O CYS A 31 -11.373 -1.649 8.352 1.00 0.00 O ATOM 407 CB CYS A 31 -10.576 0.548 6.726 1.00 0.00 C ATOM 408 SG CYS A 31 -11.774 0.073 5.438 1.00 0.00 S ATOM 0 H CYS A 31 -9.258 -1.174 5.149 1.00 0.00 H new ATOM 0 HA CYS A 31 -8.976 -0.221 7.938 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -11.121 0.876 7.611 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -9.998 1.402 6.373 1.00 0.00 H new ATOM 0 HG CYS A 31 -11.156 -0.551 4.479 1.00 0.00 H new ATOM 413 N GLY A 32 -9.966 -2.970 7.196 1.00 0.00 N ATOM 414 CA GLY A 32 -10.639 -4.190 7.600 1.00 0.00 C ATOM 415 C GLY A 32 -12.143 -4.021 7.686 1.00 0.00 C ATOM 416 O GLY A 32 -12.766 -4.428 8.666 1.00 0.00 O ATOM 0 H GLY A 32 -9.161 -3.107 6.584 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -10.406 -4.983 6.889 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.256 -4.509 8.570 1.00 0.00 H new ATOM 420 N SER A 33 -12.729 -3.416 6.657 1.00 0.00 N ATOM 421 CA SER A 33 -14.169 -3.189 6.622 1.00 0.00 C ATOM 422 C SER A 33 -14.791 -3.834 5.388 1.00 0.00 C ATOM 423 O SER A 33 -14.404 -3.540 4.258 1.00 0.00 O ATOM 424 CB SER A 33 -14.470 -1.689 6.635 1.00 0.00 C ATOM 425 OG SER A 33 -14.025 -1.090 7.839 1.00 0.00 O ATOM 0 H SER A 33 -12.228 -3.074 5.837 1.00 0.00 H new ATOM 0 HA SER A 33 -14.606 -3.648 7.509 1.00 0.00 H new ATOM 0 HB2 SER A 33 -13.983 -1.210 5.785 1.00 0.00 H new ATOM 0 HB3 SER A 33 -15.542 -1.529 6.520 1.00 0.00 H new ATOM 0 HG SER A 33 -13.102 -1.365 8.019 1.00 0.00 H new ATOM 431 N GLY A 34 -15.760 -4.717 5.613 1.00 0.00 N ATOM 432 CA GLY A 34 -16.421 -5.390 4.511 1.00 0.00 C ATOM 433 C GLY A 34 -16.558 -4.505 3.289 1.00 0.00 C ATOM 434 O GLY A 34 -16.826 -3.309 3.407 1.00 0.00 O ATOM 0 H GLY A 34 -16.099 -4.978 6.539 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -15.858 -6.285 4.246 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -17.410 -5.718 4.831 1.00 0.00 H new ATOM 438 N ILE A 35 -16.372 -5.092 2.111 1.00 0.00 N ATOM 439 CA ILE A 35 -16.476 -4.347 0.862 1.00 0.00 C ATOM 440 C ILE A 35 -17.664 -4.824 0.035 1.00 0.00 C ATOM 441 O ILE A 35 -17.791 -6.013 -0.262 1.00 0.00 O ATOM 442 CB ILE A 35 -15.193 -4.478 0.020 1.00 0.00 C ATOM 443 CG1 ILE A 35 -13.966 -4.124 0.863 1.00 0.00 C ATOM 444 CG2 ILE A 35 -15.273 -3.587 -1.210 1.00 0.00 C ATOM 445 CD1 ILE A 35 -12.690 -4.777 0.377 1.00 0.00 C ATOM 0 H ILE A 35 -16.149 -6.081 1.995 1.00 0.00 H new ATOM 0 HA ILE A 35 -16.620 -3.300 1.130 1.00 0.00 H new ATOM 0 HB ILE A 35 -15.097 -5.512 -0.311 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -13.834 -3.042 0.862 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -14.147 -4.422 1.896 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -14.359 -3.691 -1.795 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -16.128 -3.882 -1.818 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -15.389 -2.549 -0.900 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -11.862 -4.482 1.021 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -12.803 -5.861 0.405 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -12.485 -4.459 -0.645 1.00 0.00 H new ATOM 457 N VAL A 36 -18.533 -3.890 -0.337 1.00 0.00 N ATOM 458 CA VAL A 36 -19.711 -4.214 -1.133 1.00 0.00 C ATOM 459 C VAL A 36 -20.101 -3.050 -2.037 1.00 0.00 C ATOM 460 O VAL A 36 -20.444 -1.968 -1.561 1.00 0.00 O ATOM 461 CB VAL A 36 -20.911 -4.579 -0.238 1.00 0.00 C ATOM 462 CG1 VAL A 36 -21.131 -3.510 0.822 1.00 0.00 C ATOM 463 CG2 VAL A 36 -22.163 -4.772 -1.080 1.00 0.00 C ATOM 0 H VAL A 36 -18.443 -2.902 -0.100 1.00 0.00 H new ATOM 0 HA VAL A 36 -19.450 -5.076 -1.747 1.00 0.00 H new ATOM 0 HB VAL A 36 -20.692 -5.519 0.268 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -21.982 -3.785 1.445 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -20.240 -3.425 1.443 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -21.329 -2.553 0.338 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -23.001 -5.029 -0.432 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -22.388 -3.849 -1.615 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -21.999 -5.576 -1.797 1.00 0.00 H new ATOM 473 N GLY A 37 -20.046 -3.279 -3.345 1.00 0.00 N ATOM 474 CA GLY A 37 -20.396 -2.240 -4.296 1.00 0.00 C ATOM 475 C GLY A 37 -19.214 -1.802 -5.138 1.00 0.00 C ATOM 476 O GLY A 37 -19.348 -1.584 -6.341 1.00 0.00 O ATOM 0 H GLY A 37 -19.765 -4.166 -3.764 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -21.189 -2.603 -4.950 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -20.794 -1.379 -3.759 1.00 0.00 H new ATOM 480 N ALA A 38 -18.054 -1.672 -4.503 1.00 0.00 N ATOM 481 CA ALA A 38 -16.843 -1.257 -5.202 1.00 0.00 C ATOM 482 C ALA A 38 -15.595 -1.736 -4.468 1.00 0.00 C ATOM 483 O ALA A 38 -15.406 -1.443 -3.288 1.00 0.00 O ATOM 484 CB ALA A 38 -16.817 0.256 -5.360 1.00 0.00 C ATOM 0 H ALA A 38 -17.927 -1.848 -3.506 1.00 0.00 H new ATOM 0 HA ALA A 38 -16.849 -1.714 -6.191 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -15.908 0.552 -5.883 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -17.686 0.577 -5.934 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -16.838 0.725 -4.376 1.00 0.00 H new ATOM 490 N VAL A 39 -14.745 -2.475 -5.175 1.00 0.00 N ATOM 491 CA VAL A 39 -13.515 -2.994 -4.591 1.00 0.00 C ATOM 492 C VAL A 39 -12.343 -2.845 -5.555 1.00 0.00 C ATOM 493 O VAL A 39 -12.532 -2.744 -6.768 1.00 0.00 O ATOM 494 CB VAL A 39 -13.660 -4.477 -4.203 1.00 0.00 C ATOM 495 CG1 VAL A 39 -13.295 -5.375 -5.375 1.00 0.00 C ATOM 496 CG2 VAL A 39 -12.800 -4.796 -2.989 1.00 0.00 C ATOM 0 H VAL A 39 -14.887 -2.727 -6.153 1.00 0.00 H new ATOM 0 HA VAL A 39 -13.320 -2.408 -3.693 1.00 0.00 H new ATOM 0 HB VAL A 39 -14.702 -4.666 -3.943 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -13.404 -6.419 -5.081 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -13.957 -5.164 -6.215 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -12.263 -5.187 -5.670 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -12.914 -5.848 -2.728 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -11.755 -4.591 -3.220 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -13.114 -4.178 -2.148 1.00 0.00 H new ATOM 506 N VAL A 40 -11.132 -2.832 -5.009 1.00 0.00 N ATOM 507 CA VAL A 40 -9.928 -2.696 -5.820 1.00 0.00 C ATOM 508 C VAL A 40 -8.885 -3.738 -5.434 1.00 0.00 C ATOM 509 O VAL A 40 -8.192 -3.596 -4.426 1.00 0.00 O ATOM 510 CB VAL A 40 -9.311 -1.292 -5.680 1.00 0.00 C ATOM 511 CG1 VAL A 40 -8.086 -1.155 -6.570 1.00 0.00 C ATOM 512 CG2 VAL A 40 -10.342 -0.223 -6.010 1.00 0.00 C ATOM 0 H VAL A 40 -10.958 -2.914 -4.007 1.00 0.00 H new ATOM 0 HA VAL A 40 -10.227 -2.851 -6.857 1.00 0.00 H new ATOM 0 HB VAL A 40 -8.995 -1.154 -4.646 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -7.664 -0.156 -6.457 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -7.342 -1.898 -6.282 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -8.372 -1.313 -7.610 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -9.890 0.763 -5.906 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -10.690 -0.357 -7.034 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -11.187 -0.309 -5.326 1.00 0.00 H new ATOM 522 N LYS A 41 -8.776 -4.787 -6.242 1.00 0.00 N ATOM 523 CA LYS A 41 -7.816 -5.854 -5.988 1.00 0.00 C ATOM 524 C LYS A 41 -6.635 -5.765 -6.949 1.00 0.00 C ATOM 525 O LYS A 41 -6.814 -5.747 -8.167 1.00 0.00 O ATOM 526 CB LYS A 41 -8.493 -7.220 -6.120 1.00 0.00 C ATOM 527 CG LYS A 41 -7.597 -8.287 -6.725 1.00 0.00 C ATOM 528 CD LYS A 41 -8.409 -9.424 -7.322 1.00 0.00 C ATOM 529 CE LYS A 41 -7.585 -10.698 -7.436 1.00 0.00 C ATOM 530 NZ LYS A 41 -7.577 -11.469 -6.163 1.00 0.00 N ATOM 0 H LYS A 41 -9.342 -4.921 -7.080 1.00 0.00 H new ATOM 0 HA LYS A 41 -7.443 -5.737 -4.971 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -8.822 -7.550 -5.135 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -9.386 -7.115 -6.736 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -6.970 -7.842 -7.497 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -6.928 -8.679 -5.959 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -9.286 -9.611 -6.702 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -8.772 -9.135 -8.308 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.988 -11.321 -8.235 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -6.562 -10.445 -7.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -7.329 -12.460 -6.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -6.877 -11.059 -5.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -8.520 -11.428 -5.726 1.00 0.00 H new ATOM 544 N ALA A 42 -5.429 -5.710 -6.395 1.00 0.00 N ATOM 545 CA ALA A 42 -4.219 -5.626 -7.204 1.00 0.00 C ATOM 546 C ALA A 42 -3.803 -7.002 -7.713 1.00 0.00 C ATOM 547 O ALA A 42 -4.093 -7.366 -8.853 1.00 0.00 O ATOM 548 CB ALA A 42 -3.091 -4.994 -6.402 1.00 0.00 C ATOM 0 H ALA A 42 -5.263 -5.722 -5.389 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.432 -4.997 -8.068 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.194 -4.938 -7.018 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.383 -3.990 -6.093 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.888 -5.601 -5.520 1.00 0.00 H new ATOM 554 N ARG A 43 -3.121 -7.761 -6.862 1.00 0.00 N ATOM 555 CA ARG A 43 -2.663 -9.097 -7.227 1.00 0.00 C ATOM 556 C ARG A 43 -3.578 -10.165 -6.637 1.00 0.00 C ATOM 557 O ARG A 43 -4.408 -10.744 -7.338 1.00 0.00 O ATOM 558 CB ARG A 43 -1.228 -9.316 -6.747 1.00 0.00 C ATOM 559 CG ARG A 43 -0.423 -10.249 -7.637 1.00 0.00 C ATOM 560 CD ARG A 43 1.042 -10.279 -7.232 1.00 0.00 C ATOM 561 NE ARG A 43 1.819 -11.203 -8.055 1.00 0.00 N ATOM 562 CZ ARG A 43 2.154 -10.958 -9.317 1.00 0.00 C ATOM 563 NH1 ARG A 43 1.784 -9.825 -9.897 1.00 0.00 N ATOM 564 NH2 ARG A 43 2.862 -11.848 -10.001 1.00 0.00 N ATOM 0 H ARG A 43 -2.873 -7.474 -5.915 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.691 -9.180 -8.313 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -0.721 -8.353 -6.693 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.250 -9.722 -5.736 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -0.838 -11.255 -7.580 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -0.508 -9.927 -8.675 1.00 0.00 H new ATOM 0 HD2 ARG A 43 1.462 -9.277 -7.317 1.00 0.00 H new ATOM 0 HD3 ARG A 43 1.123 -10.571 -6.185 1.00 0.00 H new ATOM 0 HE ARG A 43 2.120 -12.084 -7.638 1.00 0.00 H new ATOM 0 HH11 ARG A 43 1.240 -9.138 -9.374 1.00 0.00 H new ATOM 0 HH12 ARG A 43 2.043 -9.640 -10.866 1.00 0.00 H new ATOM 0 HH21 ARG A 43 3.149 -12.721 -9.558 1.00 0.00 H new ATOM 0 HH22 ARG A 43 3.119 -11.659 -10.970 1.00 0.00 H new ATOM 578 N ASP A 44 -3.420 -10.423 -5.343 1.00 0.00 N ATOM 579 CA ASP A 44 -4.231 -11.421 -4.657 1.00 0.00 C ATOM 580 C ASP A 44 -5.062 -10.780 -3.550 1.00 0.00 C ATOM 581 O ASP A 44 -6.104 -11.304 -3.158 1.00 0.00 O ATOM 582 CB ASP A 44 -3.341 -12.519 -4.073 1.00 0.00 C ATOM 583 CG ASP A 44 -4.139 -13.594 -3.361 1.00 0.00 C ATOM 584 OD1 ASP A 44 -4.737 -13.290 -2.307 1.00 0.00 O ATOM 585 OD2 ASP A 44 -4.166 -14.739 -3.858 1.00 0.00 O ATOM 0 H ASP A 44 -2.737 -9.954 -4.748 1.00 0.00 H new ATOM 0 HA ASP A 44 -4.910 -11.864 -5.386 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -2.758 -12.974 -4.874 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -2.632 -12.075 -3.375 1.00 0.00 H new ATOM 590 N LYS A 45 -4.592 -9.642 -3.049 1.00 0.00 N ATOM 591 CA LYS A 45 -5.291 -8.928 -1.987 1.00 0.00 C ATOM 592 C LYS A 45 -6.299 -7.941 -2.567 1.00 0.00 C ATOM 593 O LYS A 45 -6.255 -7.620 -3.755 1.00 0.00 O ATOM 594 CB LYS A 45 -4.289 -8.187 -1.098 1.00 0.00 C ATOM 595 CG LYS A 45 -3.705 -9.048 0.008 1.00 0.00 C ATOM 596 CD LYS A 45 -3.345 -8.218 1.229 1.00 0.00 C ATOM 597 CE LYS A 45 -2.157 -7.308 0.955 1.00 0.00 C ATOM 598 NZ LYS A 45 -0.872 -8.062 0.945 1.00 0.00 N ATOM 0 H LYS A 45 -3.730 -9.195 -3.361 1.00 0.00 H new ATOM 0 HA LYS A 45 -5.830 -9.659 -1.385 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.477 -7.807 -1.718 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -4.781 -7.322 -0.653 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -4.424 -9.818 0.289 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -2.816 -9.561 -0.360 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -4.204 -7.617 1.527 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -3.113 -8.879 2.064 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -2.294 -6.811 -0.005 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -2.114 -6.528 1.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -0.078 -7.396 1.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -0.852 -8.725 1.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -0.788 -8.592 0.054 1.00 0.00 H new ATOM 612 N TYR A 46 -7.205 -7.462 -1.722 1.00 0.00 N ATOM 613 CA TYR A 46 -8.224 -6.512 -2.151 1.00 0.00 C ATOM 614 C TYR A 46 -8.173 -5.240 -1.310 1.00 0.00 C ATOM 615 O TYR A 46 -7.797 -5.273 -0.138 1.00 0.00 O ATOM 616 CB TYR A 46 -9.613 -7.145 -2.055 1.00 0.00 C ATOM 617 CG TYR A 46 -9.802 -8.333 -2.971 1.00 0.00 C ATOM 618 CD1 TYR A 46 -9.074 -9.502 -2.784 1.00 0.00 C ATOM 619 CD2 TYR A 46 -10.707 -8.287 -4.024 1.00 0.00 C ATOM 620 CE1 TYR A 46 -9.243 -10.590 -3.618 1.00 0.00 C ATOM 621 CE2 TYR A 46 -10.883 -9.370 -4.863 1.00 0.00 C ATOM 622 CZ TYR A 46 -10.149 -10.519 -4.656 1.00 0.00 C ATOM 623 OH TYR A 46 -10.320 -11.600 -5.490 1.00 0.00 O ATOM 0 H TYR A 46 -7.254 -7.716 -0.735 1.00 0.00 H new ATOM 0 HA TYR A 46 -8.023 -6.247 -3.189 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -9.790 -7.459 -1.026 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -10.364 -6.391 -2.292 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -8.364 -9.561 -1.972 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -11.283 -7.389 -4.190 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -8.669 -11.491 -3.458 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -11.591 -9.317 -5.676 1.00 0.00 H new ATOM 0 HH TYR A 46 -10.995 -11.387 -6.168 1.00 0.00 H new ATOM 633 N ARG A 47 -8.555 -4.121 -1.917 1.00 0.00 N ATOM 634 CA ARG A 47 -8.553 -2.838 -1.225 1.00 0.00 C ATOM 635 C ARG A 47 -9.682 -1.945 -1.731 1.00 0.00 C ATOM 636 O ARG A 47 -10.023 -1.969 -2.914 1.00 0.00 O ATOM 637 CB ARG A 47 -7.208 -2.134 -1.415 1.00 0.00 C ATOM 638 CG ARG A 47 -6.027 -2.917 -0.862 1.00 0.00 C ATOM 639 CD ARG A 47 -5.777 -2.587 0.601 1.00 0.00 C ATOM 640 NE ARG A 47 -4.603 -3.279 1.125 1.00 0.00 N ATOM 641 CZ ARG A 47 -3.373 -2.780 1.077 1.00 0.00 C ATOM 642 NH1 ARG A 47 -3.158 -1.590 0.533 1.00 0.00 N ATOM 643 NH2 ARG A 47 -2.355 -3.470 1.575 1.00 0.00 N ATOM 0 H ARG A 47 -8.870 -4.077 -2.886 1.00 0.00 H new ATOM 0 HA ARG A 47 -8.710 -3.027 -0.163 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -7.048 -1.955 -2.478 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -7.246 -1.159 -0.929 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -6.215 -3.985 -0.968 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -5.134 -2.691 -1.445 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.643 -1.511 0.712 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -6.652 -2.862 1.189 1.00 0.00 H new ATOM 0 HE ARG A 47 -4.735 -4.196 1.551 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -3.938 -1.056 0.150 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -2.213 -1.209 0.497 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -2.516 -4.385 1.996 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -1.411 -3.085 1.537 1.00 0.00 H new ATOM 657 N HIS A 48 -10.259 -1.159 -0.827 1.00 0.00 N ATOM 658 CA HIS A 48 -11.350 -0.259 -1.183 1.00 0.00 C ATOM 659 C HIS A 48 -10.928 0.692 -2.299 1.00 0.00 C ATOM 660 O HIS A 48 -9.742 0.872 -2.579 1.00 0.00 O ATOM 661 CB HIS A 48 -11.799 0.540 0.041 1.00 0.00 C ATOM 662 CG HIS A 48 -12.931 -0.095 0.788 1.00 0.00 C ATOM 663 ND1 HIS A 48 -12.968 -0.189 2.163 1.00 0.00 N ATOM 664 CD2 HIS A 48 -14.074 -0.667 0.343 1.00 0.00 C ATOM 665 CE1 HIS A 48 -14.083 -0.793 2.532 1.00 0.00 C ATOM 666 NE2 HIS A 48 -14.772 -1.094 1.446 1.00 0.00 N ATOM 0 H HIS A 48 -9.989 -1.127 0.156 1.00 0.00 H new ATOM 0 HA HIS A 48 -12.184 -0.862 -1.540 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -10.952 0.662 0.716 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -12.099 1.538 -0.277 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -12.246 0.155 2.797 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -14.380 -0.769 -0.688 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -14.381 -1.005 3.548 1.00 0.00 H new ATOM 674 N PRO A 49 -11.919 1.316 -2.952 1.00 0.00 N ATOM 675 CA PRO A 49 -11.675 2.259 -4.047 1.00 0.00 C ATOM 676 C PRO A 49 -11.044 3.560 -3.563 1.00 0.00 C ATOM 677 O PRO A 49 -10.579 4.370 -4.364 1.00 0.00 O ATOM 678 CB PRO A 49 -13.075 2.521 -4.608 1.00 0.00 C ATOM 679 CG PRO A 49 -13.996 2.251 -3.469 1.00 0.00 C ATOM 680 CD PRO A 49 -13.355 1.150 -2.670 1.00 0.00 C ATOM 0 HA PRO A 49 -10.974 1.859 -4.780 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -13.174 3.547 -4.962 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -13.291 1.869 -5.455 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -14.136 3.144 -2.860 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -14.981 1.951 -3.826 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -13.570 1.248 -1.606 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -13.714 0.168 -2.978 1.00 0.00 H new ATOM 688 N GLU A 50 -11.030 3.752 -2.248 1.00 0.00 N ATOM 689 CA GLU A 50 -10.455 4.956 -1.658 1.00 0.00 C ATOM 690 C GLU A 50 -9.275 4.609 -0.755 1.00 0.00 C ATOM 691 O GLU A 50 -8.362 5.414 -0.571 1.00 0.00 O ATOM 692 CB GLU A 50 -11.516 5.716 -0.860 1.00 0.00 C ATOM 693 CG GLU A 50 -12.144 4.895 0.254 1.00 0.00 C ATOM 694 CD GLU A 50 -13.382 5.551 0.836 1.00 0.00 C ATOM 695 OE1 GLU A 50 -13.372 6.789 1.004 1.00 0.00 O ATOM 696 OE2 GLU A 50 -14.358 4.828 1.122 1.00 0.00 O ATOM 0 H GLU A 50 -11.410 3.090 -1.571 1.00 0.00 H new ATOM 0 HA GLU A 50 -10.096 5.591 -2.468 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -11.064 6.610 -0.430 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -12.300 6.050 -1.540 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -12.406 3.909 -0.130 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -11.411 4.744 1.046 1.00 0.00 H new ATOM 703 N CYS A 51 -9.301 3.404 -0.194 1.00 0.00 N ATOM 704 CA CYS A 51 -8.236 2.949 0.691 1.00 0.00 C ATOM 705 C CYS A 51 -6.953 2.686 -0.093 1.00 0.00 C ATOM 706 O CYS A 51 -5.850 2.908 0.408 1.00 0.00 O ATOM 707 CB CYS A 51 -8.664 1.680 1.429 1.00 0.00 C ATOM 708 SG CYS A 51 -9.976 1.945 2.665 1.00 0.00 S ATOM 0 H CYS A 51 -10.049 2.725 -0.337 1.00 0.00 H new ATOM 0 HA CYS A 51 -8.042 3.736 1.419 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -9.009 0.947 0.700 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -7.794 1.250 1.925 1.00 0.00 H new ATOM 0 HG CYS A 51 -10.390 0.796 3.111 1.00 0.00 H new ATOM 713 N PHE A 52 -7.106 2.213 -1.325 1.00 0.00 N ATOM 714 CA PHE A 52 -5.960 1.919 -2.179 1.00 0.00 C ATOM 715 C PHE A 52 -5.027 3.123 -2.271 1.00 0.00 C ATOM 716 O PHE A 52 -5.300 4.080 -2.995 1.00 0.00 O ATOM 717 CB PHE A 52 -6.430 1.515 -3.578 1.00 0.00 C ATOM 718 CG PHE A 52 -5.518 0.534 -4.257 1.00 0.00 C ATOM 719 CD1 PHE A 52 -5.105 -0.615 -3.602 1.00 0.00 C ATOM 720 CD2 PHE A 52 -5.074 0.760 -5.549 1.00 0.00 C ATOM 721 CE1 PHE A 52 -4.265 -1.519 -4.224 1.00 0.00 C ATOM 722 CE2 PHE A 52 -4.235 -0.141 -6.177 1.00 0.00 C ATOM 723 CZ PHE A 52 -3.830 -1.282 -5.514 1.00 0.00 C ATOM 0 H PHE A 52 -8.012 2.025 -1.755 1.00 0.00 H new ATOM 0 HA PHE A 52 -5.410 1.089 -1.734 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -7.428 1.082 -3.506 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -6.514 2.409 -4.196 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -5.443 -0.806 -2.594 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -5.387 1.651 -6.072 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -3.949 -2.410 -3.702 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -3.897 0.047 -7.185 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.175 -1.988 -6.002 1.00 0.00 H new ATOM 733 N VAL A 53 -3.925 3.068 -1.530 1.00 0.00 N ATOM 734 CA VAL A 53 -2.951 4.152 -1.527 1.00 0.00 C ATOM 735 C VAL A 53 -1.596 3.673 -1.020 1.00 0.00 C ATOM 736 O VAL A 53 -1.453 2.530 -0.583 1.00 0.00 O ATOM 737 CB VAL A 53 -3.425 5.331 -0.656 1.00 0.00 C ATOM 738 CG1 VAL A 53 -4.788 5.823 -1.119 1.00 0.00 C ATOM 739 CG2 VAL A 53 -3.465 4.927 0.810 1.00 0.00 C ATOM 0 H VAL A 53 -3.685 2.284 -0.924 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.851 4.489 -2.559 1.00 0.00 H new ATOM 0 HB VAL A 53 -2.714 6.150 -0.765 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -5.106 6.656 -0.492 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -4.723 6.153 -2.156 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -5.513 5.013 -1.042 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -3.802 5.772 1.411 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -4.154 4.092 0.939 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -2.468 4.627 1.132 1.00 0.00 H new ATOM 749 N CYS A 54 -0.602 4.553 -1.080 1.00 0.00 N ATOM 750 CA CYS A 54 0.743 4.221 -0.627 1.00 0.00 C ATOM 751 C CYS A 54 0.787 4.086 0.893 1.00 0.00 C ATOM 752 O CYS A 54 -0.157 4.460 1.587 1.00 0.00 O ATOM 753 CB CYS A 54 1.737 5.290 -1.084 1.00 0.00 C ATOM 754 SG CYS A 54 3.484 4.814 -0.887 1.00 0.00 S ATOM 0 H CYS A 54 -0.703 5.503 -1.438 1.00 0.00 H new ATOM 0 HA CYS A 54 1.022 3.264 -1.068 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.550 5.520 -2.133 1.00 0.00 H new ATOM 0 HB3 CYS A 54 1.555 6.205 -0.520 1.00 0.00 H new ATOM 0 HG CYS A 54 4.193 5.369 -1.824 1.00 0.00 H new ATOM 759 N ALA A 55 1.892 3.549 1.402 1.00 0.00 N ATOM 760 CA ALA A 55 2.061 3.367 2.838 1.00 0.00 C ATOM 761 C ALA A 55 3.023 4.401 3.413 1.00 0.00 C ATOM 762 O ALA A 55 3.206 4.485 4.627 1.00 0.00 O ATOM 763 CB ALA A 55 2.554 1.960 3.137 1.00 0.00 C ATOM 0 H ALA A 55 2.683 3.233 0.841 1.00 0.00 H new ATOM 0 HA ALA A 55 1.091 3.508 3.314 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.676 1.838 4.213 1.00 0.00 H new ATOM 0 HB2 ALA A 55 1.828 1.234 2.770 1.00 0.00 H new ATOM 0 HB3 ALA A 55 3.512 1.797 2.643 1.00 0.00 H new ATOM 769 N ASP A 56 3.637 5.184 2.533 1.00 0.00 N ATOM 770 CA ASP A 56 4.582 6.213 2.954 1.00 0.00 C ATOM 771 C ASP A 56 4.018 7.606 2.696 1.00 0.00 C ATOM 772 O ASP A 56 4.187 8.517 3.508 1.00 0.00 O ATOM 773 CB ASP A 56 5.913 6.044 2.219 1.00 0.00 C ATOM 774 CG ASP A 56 7.079 6.628 2.993 1.00 0.00 C ATOM 775 OD1 ASP A 56 7.275 7.859 2.929 1.00 0.00 O ATOM 776 OD2 ASP A 56 7.795 5.853 3.661 1.00 0.00 O ATOM 0 H ASP A 56 3.498 5.126 1.524 1.00 0.00 H new ATOM 0 HA ASP A 56 4.750 6.101 4.025 1.00 0.00 H new ATOM 0 HB2 ASP A 56 6.094 4.984 2.040 1.00 0.00 H new ATOM 0 HB3 ASP A 56 5.850 6.526 1.243 1.00 0.00 H new ATOM 781 N CYS A 57 3.347 7.767 1.560 1.00 0.00 N ATOM 782 CA CYS A 57 2.759 9.050 1.193 1.00 0.00 C ATOM 783 C CYS A 57 1.242 8.938 1.073 1.00 0.00 C ATOM 784 O CYS A 57 0.539 9.945 1.000 1.00 0.00 O ATOM 785 CB CYS A 57 3.351 9.547 -0.127 1.00 0.00 C ATOM 786 SG CYS A 57 3.159 8.381 -1.513 1.00 0.00 S ATOM 0 H CYS A 57 3.197 7.024 0.877 1.00 0.00 H new ATOM 0 HA CYS A 57 2.992 9.767 1.980 1.00 0.00 H new ATOM 0 HB2 CYS A 57 2.877 10.492 -0.393 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.412 9.752 0.017 1.00 0.00 H new ATOM 0 HG CYS A 57 3.478 7.183 -1.120 1.00 0.00 H new ATOM 791 N ASN A 58 0.744 7.706 1.054 1.00 0.00 N ATOM 792 CA ASN A 58 -0.689 7.461 0.943 1.00 0.00 C ATOM 793 C ASN A 58 -1.238 8.028 -0.363 1.00 0.00 C ATOM 794 O ASN A 58 -2.286 8.674 -0.381 1.00 0.00 O ATOM 795 CB ASN A 58 -1.427 8.083 2.131 1.00 0.00 C ATOM 796 CG ASN A 58 -2.771 7.427 2.383 1.00 0.00 C ATOM 797 OD1 ASN A 58 -3.784 7.818 1.802 1.00 0.00 O ATOM 798 ND2 ASN A 58 -2.786 6.424 3.254 1.00 0.00 N ATOM 0 H ASN A 58 1.312 6.861 1.114 1.00 0.00 H new ATOM 0 HA ASN A 58 -0.850 6.383 0.947 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -0.810 7.996 3.025 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -1.574 9.147 1.948 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -3.661 5.945 3.465 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -1.922 6.133 3.712 1.00 0.00 H new ATOM 805 N LEU A 59 -0.523 7.780 -1.455 1.00 0.00 N ATOM 806 CA LEU A 59 -0.937 8.264 -2.767 1.00 0.00 C ATOM 807 C LEU A 59 -1.850 7.255 -3.456 1.00 0.00 C ATOM 808 O LEU A 59 -1.608 6.050 -3.408 1.00 0.00 O ATOM 809 CB LEU A 59 0.288 8.540 -3.641 1.00 0.00 C ATOM 810 CG LEU A 59 0.154 9.691 -4.639 1.00 0.00 C ATOM 811 CD1 LEU A 59 1.458 9.896 -5.395 1.00 0.00 C ATOM 812 CD2 LEU A 59 -0.990 9.428 -5.607 1.00 0.00 C ATOM 0 H LEU A 59 0.346 7.246 -1.458 1.00 0.00 H new ATOM 0 HA LEU A 59 -1.492 9.192 -2.626 1.00 0.00 H new ATOM 0 HB2 LEU A 59 1.136 8.748 -2.988 1.00 0.00 H new ATOM 0 HB3 LEU A 59 0.527 7.632 -4.194 1.00 0.00 H new ATOM 0 HG LEU A 59 -0.069 10.603 -4.085 1.00 0.00 H new ATOM 0 HD11 LEU A 59 1.344 10.719 -6.101 1.00 0.00 H new ATOM 0 HD12 LEU A 59 2.255 10.131 -4.689 1.00 0.00 H new ATOM 0 HD13 LEU A 59 1.711 8.985 -5.938 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -1.070 10.258 -6.310 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -0.798 8.506 -6.155 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -1.923 9.332 -5.051 1.00 0.00 H new ATOM 824 N ASN A 60 -2.900 7.757 -4.099 1.00 0.00 N ATOM 825 CA ASN A 60 -3.849 6.899 -4.800 1.00 0.00 C ATOM 826 C ASN A 60 -3.145 6.070 -5.870 1.00 0.00 C ATOM 827 O ASN A 60 -2.794 6.580 -6.935 1.00 0.00 O ATOM 828 CB ASN A 60 -4.955 7.742 -5.438 1.00 0.00 C ATOM 829 CG ASN A 60 -5.844 8.407 -4.404 1.00 0.00 C ATOM 830 OD1 ASN A 60 -5.707 9.598 -4.125 1.00 0.00 O ATOM 831 ND2 ASN A 60 -6.761 7.637 -3.830 1.00 0.00 N ATOM 0 H ASN A 60 -3.115 8.753 -4.149 1.00 0.00 H new ATOM 0 HA ASN A 60 -4.293 6.219 -4.072 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -4.506 8.506 -6.072 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -5.564 7.109 -6.084 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -7.388 8.028 -3.127 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -6.839 6.654 -4.092 1.00 0.00 H new ATOM 838 N LEU A 61 -2.943 4.790 -5.580 1.00 0.00 N ATOM 839 CA LEU A 61 -2.282 3.888 -6.518 1.00 0.00 C ATOM 840 C LEU A 61 -3.268 3.365 -7.557 1.00 0.00 C ATOM 841 O LEU A 61 -2.871 2.898 -8.625 1.00 0.00 O ATOM 842 CB LEU A 61 -1.645 2.717 -5.767 1.00 0.00 C ATOM 843 CG LEU A 61 -0.847 3.078 -4.513 1.00 0.00 C ATOM 844 CD1 LEU A 61 -0.405 1.820 -3.782 1.00 0.00 C ATOM 845 CD2 LEU A 61 0.355 3.937 -4.875 1.00 0.00 C ATOM 0 H LEU A 61 -3.227 4.353 -4.703 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.502 4.448 -7.034 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -2.434 2.021 -5.483 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -0.985 2.187 -6.454 1.00 0.00 H new ATOM 0 HG LEU A 61 -1.492 3.653 -3.848 1.00 0.00 H new ATOM 0 HD11 LEU A 61 0.161 2.096 -2.893 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -1.282 1.242 -3.489 1.00 0.00 H new ATOM 0 HD13 LEU A 61 0.223 1.219 -4.440 1.00 0.00 H new ATOM 0 HD21 LEU A 61 0.911 4.184 -3.971 1.00 0.00 H new ATOM 0 HD22 LEU A 61 1.001 3.388 -5.560 1.00 0.00 H new ATOM 0 HD23 LEU A 61 0.015 4.855 -5.354 1.00 0.00 H new ATOM 857 N LYS A 62 -4.555 3.448 -7.238 1.00 0.00 N ATOM 858 CA LYS A 62 -5.599 2.986 -8.145 1.00 0.00 C ATOM 859 C LYS A 62 -5.220 3.262 -9.597 1.00 0.00 C ATOM 860 O LYS A 62 -5.050 2.336 -10.389 1.00 0.00 O ATOM 861 CB LYS A 62 -6.928 3.669 -7.815 1.00 0.00 C ATOM 862 CG LYS A 62 -7.983 3.501 -8.895 1.00 0.00 C ATOM 863 CD LYS A 62 -8.686 2.158 -8.784 1.00 0.00 C ATOM 864 CE LYS A 62 -7.981 1.091 -9.607 1.00 0.00 C ATOM 865 NZ LYS A 62 -8.521 1.012 -10.992 1.00 0.00 N ATOM 0 H LYS A 62 -4.900 3.831 -6.358 1.00 0.00 H new ATOM 0 HA LYS A 62 -5.708 1.909 -8.015 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -7.312 3.265 -6.878 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -6.750 4.732 -7.655 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -8.716 4.304 -8.817 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -7.517 3.589 -9.877 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -8.721 1.849 -7.739 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -9.718 2.257 -9.122 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -6.914 1.308 -9.645 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -8.092 0.123 -9.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -8.014 0.273 -11.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -9.534 0.780 -10.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -8.392 1.928 -11.468 1.00 0.00 H new ATOM 879 N GLN A 63 -5.090 4.541 -9.937 1.00 0.00 N ATOM 880 CA GLN A 63 -4.730 4.937 -11.293 1.00 0.00 C ATOM 881 C GLN A 63 -3.238 4.740 -11.540 1.00 0.00 C ATOM 882 O GLN A 63 -2.832 4.257 -12.597 1.00 0.00 O ATOM 883 CB GLN A 63 -5.111 6.398 -11.538 1.00 0.00 C ATOM 884 CG GLN A 63 -4.689 7.333 -10.415 1.00 0.00 C ATOM 885 CD GLN A 63 -4.842 8.795 -10.785 1.00 0.00 C ATOM 886 OE1 GLN A 63 -3.856 9.523 -10.905 1.00 0.00 O ATOM 887 NE2 GLN A 63 -6.082 9.233 -10.969 1.00 0.00 N ATOM 0 H GLN A 63 -5.229 5.319 -9.293 1.00 0.00 H new ATOM 0 HA GLN A 63 -5.281 4.303 -11.988 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -4.654 6.733 -12.469 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -6.191 6.466 -11.670 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -5.286 7.122 -9.528 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -3.649 7.135 -10.154 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -6.870 8.595 -10.859 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -6.247 10.208 -11.220 1.00 0.00 H new ATOM 896 N LYS A 64 -2.426 5.117 -10.559 1.00 0.00 N ATOM 897 CA LYS A 64 -0.978 4.981 -10.668 1.00 0.00 C ATOM 898 C LYS A 64 -0.566 3.513 -10.640 1.00 0.00 C ATOM 899 O LYS A 64 -1.406 2.624 -10.503 1.00 0.00 O ATOM 900 CB LYS A 64 -0.287 5.738 -9.532 1.00 0.00 C ATOM 901 CG LYS A 64 -0.513 7.239 -9.575 1.00 0.00 C ATOM 902 CD LYS A 64 0.336 7.961 -8.542 1.00 0.00 C ATOM 903 CE LYS A 64 0.345 9.463 -8.780 1.00 0.00 C ATOM 904 NZ LYS A 64 1.067 9.822 -10.032 1.00 0.00 N ATOM 0 H LYS A 64 -2.746 5.520 -9.678 1.00 0.00 H new ATOM 0 HA LYS A 64 -0.669 5.409 -11.622 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -0.647 5.352 -8.578 1.00 0.00 H new ATOM 0 HB3 LYS A 64 0.784 5.539 -9.573 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -0.275 7.615 -10.570 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -1.566 7.454 -9.396 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -0.048 7.752 -7.543 1.00 0.00 H new ATOM 0 HD3 LYS A 64 1.357 7.580 -8.577 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -0.681 9.828 -8.835 1.00 0.00 H new ATOM 0 HE3 LYS A 64 0.816 9.962 -7.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 1.319 10.831 -10.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 1.933 9.251 -10.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 0.455 9.635 -10.852 1.00 0.00 H new ATOM 918 N GLY A 65 0.734 3.265 -10.770 1.00 0.00 N ATOM 919 CA GLY A 65 1.235 1.903 -10.756 1.00 0.00 C ATOM 920 C GLY A 65 1.490 1.394 -9.351 1.00 0.00 C ATOM 921 O GLY A 65 2.461 1.791 -8.706 1.00 0.00 O ATOM 0 H GLY A 65 1.449 3.983 -10.885 1.00 0.00 H new ATOM 0 HA2 GLY A 65 0.517 1.250 -11.251 1.00 0.00 H new ATOM 0 HA3 GLY A 65 2.160 1.853 -11.331 1.00 0.00 H new ATOM 925 N TYR A 66 0.616 0.515 -8.874 1.00 0.00 N ATOM 926 CA TYR A 66 0.749 -0.046 -7.535 1.00 0.00 C ATOM 927 C TYR A 66 1.974 -0.951 -7.442 1.00 0.00 C ATOM 928 O TYR A 66 2.498 -1.412 -8.457 1.00 0.00 O ATOM 929 CB TYR A 66 -0.509 -0.831 -7.160 1.00 0.00 C ATOM 930 CG TYR A 66 -0.564 -2.213 -7.771 1.00 0.00 C ATOM 931 CD1 TYR A 66 0.075 -3.288 -7.166 1.00 0.00 C ATOM 932 CD2 TYR A 66 -1.258 -2.444 -8.953 1.00 0.00 C ATOM 933 CE1 TYR A 66 0.028 -4.552 -7.722 1.00 0.00 C ATOM 934 CE2 TYR A 66 -1.312 -3.705 -9.515 1.00 0.00 C ATOM 935 CZ TYR A 66 -0.667 -4.755 -8.896 1.00 0.00 C ATOM 936 OH TYR A 66 -0.719 -6.013 -9.451 1.00 0.00 O ATOM 0 H TYR A 66 -0.193 0.175 -9.395 1.00 0.00 H new ATOM 0 HA TYR A 66 0.876 0.779 -6.834 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -0.562 -0.920 -6.075 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -1.387 -0.268 -7.477 1.00 0.00 H new ATOM 0 HD1 TYR A 66 0.618 -3.133 -6.245 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -1.764 -1.624 -9.440 1.00 0.00 H new ATOM 0 HE1 TYR A 66 0.533 -5.376 -7.240 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -1.856 -3.867 -10.434 1.00 0.00 H new ATOM 0 HH TYR A 66 -1.249 -5.985 -10.275 1.00 0.00 H new ATOM 946 N PHE A 67 2.424 -1.203 -6.218 1.00 0.00 N ATOM 947 CA PHE A 67 3.587 -2.053 -5.991 1.00 0.00 C ATOM 948 C PHE A 67 3.396 -2.916 -4.747 1.00 0.00 C ATOM 949 O PHE A 67 2.586 -2.598 -3.876 1.00 0.00 O ATOM 950 CB PHE A 67 4.849 -1.200 -5.843 1.00 0.00 C ATOM 951 CG PHE A 67 5.500 -0.861 -7.154 1.00 0.00 C ATOM 952 CD1 PHE A 67 4.860 -0.041 -8.069 1.00 0.00 C ATOM 953 CD2 PHE A 67 6.751 -1.363 -7.471 1.00 0.00 C ATOM 954 CE1 PHE A 67 5.456 0.273 -9.276 1.00 0.00 C ATOM 955 CE2 PHE A 67 7.353 -1.053 -8.676 1.00 0.00 C ATOM 956 CZ PHE A 67 6.704 -0.234 -9.580 1.00 0.00 C ATOM 0 H PHE A 67 2.001 -0.831 -5.368 1.00 0.00 H new ATOM 0 HA PHE A 67 3.699 -2.709 -6.854 1.00 0.00 H new ATOM 0 HB2 PHE A 67 4.595 -0.276 -5.323 1.00 0.00 H new ATOM 0 HB3 PHE A 67 5.566 -1.731 -5.217 1.00 0.00 H new ATOM 0 HD1 PHE A 67 3.884 0.358 -7.836 1.00 0.00 H new ATOM 0 HD2 PHE A 67 7.262 -2.004 -6.768 1.00 0.00 H new ATOM 0 HE1 PHE A 67 4.946 0.914 -9.980 1.00 0.00 H new ATOM 0 HE2 PHE A 67 8.329 -1.450 -8.911 1.00 0.00 H new ATOM 0 HZ PHE A 67 7.172 0.009 -10.523 1.00 0.00 H new ATOM 966 N PHE A 68 4.146 -4.010 -4.672 1.00 0.00 N ATOM 967 CA PHE A 68 4.058 -4.921 -3.537 1.00 0.00 C ATOM 968 C PHE A 68 5.437 -5.173 -2.933 1.00 0.00 C ATOM 969 O PHE A 68 6.230 -5.948 -3.469 1.00 0.00 O ATOM 970 CB PHE A 68 3.428 -6.247 -3.967 1.00 0.00 C ATOM 971 CG PHE A 68 1.933 -6.273 -3.829 1.00 0.00 C ATOM 972 CD1 PHE A 68 1.337 -6.186 -2.581 1.00 0.00 C ATOM 973 CD2 PHE A 68 1.122 -6.386 -4.947 1.00 0.00 C ATOM 974 CE1 PHE A 68 -0.038 -6.209 -2.450 1.00 0.00 C ATOM 975 CE2 PHE A 68 -0.254 -6.409 -4.822 1.00 0.00 C ATOM 976 CZ PHE A 68 -0.835 -6.322 -3.572 1.00 0.00 C ATOM 0 H PHE A 68 4.822 -4.287 -5.384 1.00 0.00 H new ATOM 0 HA PHE A 68 3.428 -4.456 -2.779 1.00 0.00 H new ATOM 0 HB2 PHE A 68 3.692 -6.446 -5.006 1.00 0.00 H new ATOM 0 HB3 PHE A 68 3.854 -7.053 -3.370 1.00 0.00 H new ATOM 0 HD1 PHE A 68 1.955 -6.099 -1.700 1.00 0.00 H new ATOM 0 HD2 PHE A 68 1.570 -6.457 -5.927 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -0.489 -6.139 -1.471 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -0.875 -6.495 -5.701 1.00 0.00 H new ATOM 0 HZ PHE A 68 -1.910 -6.342 -3.472 1.00 0.00 H new ATOM 986 N VAL A 69 5.717 -4.511 -1.815 1.00 0.00 N ATOM 987 CA VAL A 69 6.999 -4.662 -1.138 1.00 0.00 C ATOM 988 C VAL A 69 6.813 -5.192 0.280 1.00 0.00 C ATOM 989 O VAL A 69 6.412 -4.455 1.180 1.00 0.00 O ATOM 990 CB VAL A 69 7.763 -3.325 -1.078 1.00 0.00 C ATOM 991 CG1 VAL A 69 9.090 -3.501 -0.357 1.00 0.00 C ATOM 992 CG2 VAL A 69 7.976 -2.771 -2.478 1.00 0.00 C ATOM 0 H VAL A 69 5.073 -3.865 -1.359 1.00 0.00 H new ATOM 0 HA VAL A 69 7.580 -5.379 -1.718 1.00 0.00 H new ATOM 0 HB VAL A 69 7.164 -2.608 -0.516 1.00 0.00 H new ATOM 0 HG11 VAL A 69 9.616 -2.547 -0.324 1.00 0.00 H new ATOM 0 HG12 VAL A 69 8.908 -3.850 0.659 1.00 0.00 H new ATOM 0 HG13 VAL A 69 9.699 -4.232 -0.889 1.00 0.00 H new ATOM 0 HG21 VAL A 69 8.517 -1.827 -2.417 1.00 0.00 H new ATOM 0 HG22 VAL A 69 8.554 -3.483 -3.067 1.00 0.00 H new ATOM 0 HG23 VAL A 69 7.010 -2.606 -2.955 1.00 0.00 H new ATOM 1002 N GLU A 70 7.107 -6.474 0.469 1.00 0.00 N ATOM 1003 CA GLU A 70 6.971 -7.103 1.778 1.00 0.00 C ATOM 1004 C GLU A 70 5.513 -7.116 2.226 1.00 0.00 C ATOM 1005 O GLU A 70 5.210 -6.892 3.397 1.00 0.00 O ATOM 1006 CB GLU A 70 7.828 -6.370 2.812 1.00 0.00 C ATOM 1007 CG GLU A 70 9.309 -6.357 2.476 1.00 0.00 C ATOM 1008 CD GLU A 70 10.179 -6.076 3.686 1.00 0.00 C ATOM 1009 OE1 GLU A 70 10.432 -4.887 3.971 1.00 0.00 O ATOM 1010 OE2 GLU A 70 10.607 -7.045 4.348 1.00 0.00 O ATOM 0 H GLU A 70 7.441 -7.097 -0.266 1.00 0.00 H new ATOM 0 HA GLU A 70 7.317 -8.133 1.696 1.00 0.00 H new ATOM 0 HB2 GLU A 70 7.475 -5.342 2.901 1.00 0.00 H new ATOM 0 HB3 GLU A 70 7.689 -6.840 3.786 1.00 0.00 H new ATOM 0 HG2 GLU A 70 9.589 -7.319 2.047 1.00 0.00 H new ATOM 0 HG3 GLU A 70 9.498 -5.601 1.714 1.00 0.00 H new ATOM 1017 N GLY A 71 4.612 -7.381 1.284 1.00 0.00 N ATOM 1018 CA GLY A 71 3.196 -7.418 1.601 1.00 0.00 C ATOM 1019 C GLY A 71 2.552 -6.047 1.540 1.00 0.00 C ATOM 1020 O GLY A 71 1.392 -5.916 1.151 1.00 0.00 O ATOM 0 H GLY A 71 4.838 -7.571 0.307 1.00 0.00 H new ATOM 0 HA2 GLY A 71 2.688 -8.086 0.905 1.00 0.00 H new ATOM 0 HA3 GLY A 71 3.061 -7.835 2.599 1.00 0.00 H new ATOM 1024 N GLU A 72 3.307 -5.023 1.928 1.00 0.00 N ATOM 1025 CA GLU A 72 2.800 -3.655 1.917 1.00 0.00 C ATOM 1026 C GLU A 72 2.823 -3.077 0.505 1.00 0.00 C ATOM 1027 O GLU A 72 3.548 -3.563 -0.365 1.00 0.00 O ATOM 1028 CB GLU A 72 3.629 -2.774 2.854 1.00 0.00 C ATOM 1029 CG GLU A 72 2.904 -1.519 3.309 1.00 0.00 C ATOM 1030 CD GLU A 72 1.626 -1.826 4.066 1.00 0.00 C ATOM 1031 OE1 GLU A 72 1.654 -2.716 4.941 1.00 0.00 O ATOM 1032 OE2 GLU A 72 0.598 -1.176 3.783 1.00 0.00 O ATOM 0 H GLU A 72 4.269 -5.114 2.253 1.00 0.00 H new ATOM 0 HA GLU A 72 1.767 -3.674 2.266 1.00 0.00 H new ATOM 0 HB2 GLU A 72 3.913 -3.357 3.730 1.00 0.00 H new ATOM 0 HB3 GLU A 72 4.551 -2.488 2.348 1.00 0.00 H new ATOM 0 HG2 GLU A 72 3.566 -0.932 3.945 1.00 0.00 H new ATOM 0 HG3 GLU A 72 2.669 -0.905 2.440 1.00 0.00 H new ATOM 1039 N LEU A 73 2.025 -2.039 0.285 1.00 0.00 N ATOM 1040 CA LEU A 73 1.953 -1.393 -1.022 1.00 0.00 C ATOM 1041 C LEU A 73 2.756 -0.096 -1.034 1.00 0.00 C ATOM 1042 O LEU A 73 3.120 0.430 0.018 1.00 0.00 O ATOM 1043 CB LEU A 73 0.496 -1.108 -1.391 1.00 0.00 C ATOM 1044 CG LEU A 73 -0.240 -2.226 -2.132 1.00 0.00 C ATOM 1045 CD1 LEU A 73 -1.713 -2.235 -1.756 1.00 0.00 C ATOM 1046 CD2 LEU A 73 -0.071 -2.070 -3.636 1.00 0.00 C ATOM 0 H LEU A 73 1.419 -1.626 0.994 1.00 0.00 H new ATOM 0 HA LEU A 73 2.383 -2.071 -1.760 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -0.052 -0.883 -0.476 1.00 0.00 H new ATOM 0 HB3 LEU A 73 0.467 -0.210 -2.008 1.00 0.00 H new ATOM 0 HG LEU A 73 0.195 -3.181 -1.836 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -2.221 -3.037 -2.293 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -1.814 -2.396 -0.683 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -2.162 -1.278 -2.023 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -0.601 -2.874 -4.147 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -0.479 -1.109 -3.950 1.00 0.00 H new ATOM 0 HD23 LEU A 73 0.988 -2.115 -3.890 1.00 0.00 H new ATOM 1058 N TYR A 74 3.025 0.415 -2.230 1.00 0.00 N ATOM 1059 CA TYR A 74 3.785 1.651 -2.379 1.00 0.00 C ATOM 1060 C TYR A 74 3.639 2.213 -3.790 1.00 0.00 C ATOM 1061 O TYR A 74 3.337 1.482 -4.734 1.00 0.00 O ATOM 1062 CB TYR A 74 5.262 1.407 -2.066 1.00 0.00 C ATOM 1063 CG TYR A 74 5.536 1.146 -0.602 1.00 0.00 C ATOM 1064 CD1 TYR A 74 5.652 2.195 0.301 1.00 0.00 C ATOM 1065 CD2 TYR A 74 5.677 -0.150 -0.122 1.00 0.00 C ATOM 1066 CE1 TYR A 74 5.902 1.962 1.639 1.00 0.00 C ATOM 1067 CE2 TYR A 74 5.926 -0.393 1.215 1.00 0.00 C ATOM 1068 CZ TYR A 74 6.039 0.666 2.092 1.00 0.00 C ATOM 1069 OH TYR A 74 6.287 0.429 3.424 1.00 0.00 O ATOM 0 H TYR A 74 2.729 -0.007 -3.110 1.00 0.00 H new ATOM 0 HA TYR A 74 3.387 2.380 -1.673 1.00 0.00 H new ATOM 0 HB2 TYR A 74 5.613 0.556 -2.650 1.00 0.00 H new ATOM 0 HB3 TYR A 74 5.841 2.273 -2.386 1.00 0.00 H new ATOM 0 HD1 TYR A 74 5.545 3.211 -0.050 1.00 0.00 H new ATOM 0 HD2 TYR A 74 5.590 -0.982 -0.806 1.00 0.00 H new ATOM 0 HE1 TYR A 74 5.990 2.790 2.327 1.00 0.00 H new ATOM 0 HE2 TYR A 74 6.032 -1.407 1.572 1.00 0.00 H new ATOM 0 HH TYR A 74 6.355 -0.537 3.577 1.00 0.00 H new ATOM 1079 N CYS A 75 3.855 3.517 -3.925 1.00 0.00 N ATOM 1080 CA CYS A 75 3.749 4.180 -5.219 1.00 0.00 C ATOM 1081 C CYS A 75 4.980 3.901 -6.076 1.00 0.00 C ATOM 1082 O CYS A 75 6.000 3.426 -5.579 1.00 0.00 O ATOM 1083 CB CYS A 75 3.577 5.688 -5.030 1.00 0.00 C ATOM 1084 SG CYS A 75 4.910 6.474 -4.069 1.00 0.00 S ATOM 0 H CYS A 75 4.105 4.136 -3.154 1.00 0.00 H new ATOM 0 HA CYS A 75 2.873 3.782 -5.732 1.00 0.00 H new ATOM 0 HB2 CYS A 75 3.522 6.162 -6.010 1.00 0.00 H new ATOM 0 HB3 CYS A 75 2.626 5.875 -4.532 1.00 0.00 H new ATOM 0 HG CYS A 75 4.394 7.175 -3.103 1.00 0.00 H new ATOM 1089 N GLU A 76 4.876 4.201 -7.367 1.00 0.00 N ATOM 1090 CA GLU A 76 5.981 3.982 -8.293 1.00 0.00 C ATOM 1091 C GLU A 76 7.271 4.593 -7.755 1.00 0.00 C ATOM 1092 O GLU A 76 8.349 4.012 -7.887 1.00 0.00 O ATOM 1093 CB GLU A 76 5.653 4.580 -9.663 1.00 0.00 C ATOM 1094 CG GLU A 76 6.402 3.921 -10.810 1.00 0.00 C ATOM 1095 CD GLU A 76 6.116 4.576 -12.147 1.00 0.00 C ATOM 1096 OE1 GLU A 76 5.144 4.162 -12.814 1.00 0.00 O ATOM 1097 OE2 GLU A 76 6.862 5.502 -12.526 1.00 0.00 O ATOM 0 H GLU A 76 4.039 4.596 -7.795 1.00 0.00 H new ATOM 0 HA GLU A 76 6.125 2.907 -8.399 1.00 0.00 H new ATOM 0 HB2 GLU A 76 4.581 4.492 -9.842 1.00 0.00 H new ATOM 0 HB3 GLU A 76 5.887 5.644 -9.651 1.00 0.00 H new ATOM 0 HG2 GLU A 76 7.473 3.963 -10.611 1.00 0.00 H new ATOM 0 HG3 GLU A 76 6.128 2.867 -10.860 1.00 0.00 H new ATOM 1104 N THR A 77 7.154 5.770 -7.148 1.00 0.00 N ATOM 1105 CA THR A 77 8.309 6.461 -6.591 1.00 0.00 C ATOM 1106 C THR A 77 8.927 5.666 -5.446 1.00 0.00 C ATOM 1107 O THR A 77 10.032 5.137 -5.570 1.00 0.00 O ATOM 1108 CB THR A 77 7.932 7.865 -6.080 1.00 0.00 C ATOM 1109 OG1 THR A 77 7.337 8.627 -7.137 1.00 0.00 O ATOM 1110 CG2 THR A 77 9.156 8.594 -5.549 1.00 0.00 C ATOM 0 H THR A 77 6.270 6.264 -7.030 1.00 0.00 H new ATOM 0 HA THR A 77 9.037 6.558 -7.397 1.00 0.00 H new ATOM 0 HB THR A 77 7.215 7.752 -5.266 1.00 0.00 H new ATOM 0 HG1 THR A 77 7.099 9.517 -6.804 1.00 0.00 H new ATOM 0 HG21 THR A 77 8.865 9.583 -5.194 1.00 0.00 H new ATOM 0 HG22 THR A 77 9.589 8.026 -4.726 1.00 0.00 H new ATOM 0 HG23 THR A 77 9.892 8.697 -6.346 1.00 0.00 H new ATOM 1118 N HIS A 78 8.207 5.584 -4.332 1.00 0.00 N ATOM 1119 CA HIS A 78 8.684 4.851 -3.165 1.00 0.00 C ATOM 1120 C HIS A 78 8.996 3.401 -3.524 1.00 0.00 C ATOM 1121 O HIS A 78 10.111 2.925 -3.314 1.00 0.00 O ATOM 1122 CB HIS A 78 7.644 4.899 -2.046 1.00 0.00 C ATOM 1123 CG HIS A 78 7.648 6.186 -1.280 1.00 0.00 C ATOM 1124 ND1 HIS A 78 6.500 6.895 -0.995 1.00 0.00 N ATOM 1125 CD2 HIS A 78 8.668 6.891 -0.737 1.00 0.00 C ATOM 1126 CE1 HIS A 78 6.814 7.981 -0.312 1.00 0.00 C ATOM 1127 NE2 HIS A 78 8.124 8.002 -0.141 1.00 0.00 N ATOM 0 H HIS A 78 7.291 6.016 -4.213 1.00 0.00 H new ATOM 0 HA HIS A 78 9.602 5.326 -2.818 1.00 0.00 H new ATOM 0 HB2 HIS A 78 6.654 4.744 -2.474 1.00 0.00 H new ATOM 0 HB3 HIS A 78 7.826 4.075 -1.356 1.00 0.00 H new ATOM 0 HD1 HIS A 78 5.556 6.623 -1.269 1.00 0.00 H new ATOM 0 HD2 HIS A 78 9.715 6.628 -0.767 1.00 0.00 H new ATOM 0 HE1 HIS A 78 6.118 8.725 0.046 1.00 0.00 H new ATOM 1135 N ALA A 79 8.003 2.704 -4.067 1.00 0.00 N ATOM 1136 CA ALA A 79 8.172 1.310 -4.456 1.00 0.00 C ATOM 1137 C ALA A 79 9.495 1.100 -5.185 1.00 0.00 C ATOM 1138 O ALA A 79 10.318 0.282 -4.774 1.00 0.00 O ATOM 1139 CB ALA A 79 7.009 0.861 -5.329 1.00 0.00 C ATOM 0 H ALA A 79 7.073 3.082 -4.247 1.00 0.00 H new ATOM 0 HA ALA A 79 8.187 0.705 -3.550 1.00 0.00 H new ATOM 0 HB1 ALA A 79 7.148 -0.182 -5.612 1.00 0.00 H new ATOM 0 HB2 ALA A 79 6.076 0.965 -4.774 1.00 0.00 H new ATOM 0 HB3 ALA A 79 6.968 1.478 -6.226 1.00 0.00 H new ATOM 1145 N ARG A 80 9.692 1.842 -6.270 1.00 0.00 N ATOM 1146 CA ARG A 80 10.914 1.735 -7.057 1.00 0.00 C ATOM 1147 C ARG A 80 12.143 1.714 -6.153 1.00 0.00 C ATOM 1148 O ARG A 80 13.071 0.934 -6.368 1.00 0.00 O ATOM 1149 CB ARG A 80 11.014 2.900 -8.044 1.00 0.00 C ATOM 1150 CG ARG A 80 10.410 2.598 -9.405 1.00 0.00 C ATOM 1151 CD ARG A 80 10.944 3.540 -10.473 1.00 0.00 C ATOM 1152 NE ARG A 80 12.315 3.212 -10.855 1.00 0.00 N ATOM 1153 CZ ARG A 80 13.119 4.050 -11.499 1.00 0.00 C ATOM 1154 NH1 ARG A 80 12.692 5.261 -11.830 1.00 0.00 N ATOM 1155 NH2 ARG A 80 14.354 3.679 -11.812 1.00 0.00 N ATOM 0 H ARG A 80 9.021 2.524 -6.624 1.00 0.00 H new ATOM 0 HA ARG A 80 10.877 0.798 -7.613 1.00 0.00 H new ATOM 0 HB2 ARG A 80 10.513 3.770 -7.619 1.00 0.00 H new ATOM 0 HB3 ARG A 80 12.063 3.167 -8.173 1.00 0.00 H new ATOM 0 HG2 ARG A 80 10.633 1.568 -9.683 1.00 0.00 H new ATOM 0 HG3 ARG A 80 9.325 2.686 -9.350 1.00 0.00 H new ATOM 0 HD2 ARG A 80 10.301 3.493 -11.352 1.00 0.00 H new ATOM 0 HD3 ARG A 80 10.906 4.565 -10.105 1.00 0.00 H new ATOM 0 HE ARG A 80 12.675 2.288 -10.614 1.00 0.00 H new ATOM 0 HH11 ARG A 80 11.744 5.551 -11.590 1.00 0.00 H new ATOM 0 HH12 ARG A 80 13.312 5.903 -12.325 1.00 0.00 H new ATOM 0 HH21 ARG A 80 14.687 2.749 -11.558 1.00 0.00 H new ATOM 0 HH22 ARG A 80 14.970 4.324 -12.307 1.00 0.00 H new ATOM 1169 N ALA A 81 12.142 2.576 -5.141 1.00 0.00 N ATOM 1170 CA ALA A 81 13.256 2.655 -4.204 1.00 0.00 C ATOM 1171 C ALA A 81 13.418 1.349 -3.433 1.00 0.00 C ATOM 1172 O ALA A 81 14.536 0.899 -3.184 1.00 0.00 O ATOM 1173 CB ALA A 81 13.054 3.817 -3.242 1.00 0.00 C ATOM 0 H ALA A 81 11.382 3.229 -4.949 1.00 0.00 H new ATOM 0 HA ALA A 81 14.169 2.825 -4.775 1.00 0.00 H new ATOM 0 HB1 ALA A 81 13.893 3.865 -2.548 1.00 0.00 H new ATOM 0 HB2 ALA A 81 12.995 4.749 -3.804 1.00 0.00 H new ATOM 0 HB3 ALA A 81 12.129 3.671 -2.684 1.00 0.00 H new ATOM 1179 N ARG A 82 12.295 0.747 -3.056 1.00 0.00 N ATOM 1180 CA ARG A 82 12.313 -0.506 -2.311 1.00 0.00 C ATOM 1181 C ARG A 82 12.720 -1.669 -3.212 1.00 0.00 C ATOM 1182 O ARG A 82 13.733 -2.328 -2.975 1.00 0.00 O ATOM 1183 CB ARG A 82 10.939 -0.780 -1.697 1.00 0.00 C ATOM 1184 CG ARG A 82 10.452 0.326 -0.775 1.00 0.00 C ATOM 1185 CD ARG A 82 8.934 0.355 -0.693 1.00 0.00 C ATOM 1186 NE ARG A 82 8.435 1.657 -0.258 1.00 0.00 N ATOM 1187 CZ ARG A 82 8.616 2.142 0.965 1.00 0.00 C ATOM 1188 NH1 ARG A 82 9.282 1.438 1.870 1.00 0.00 N ATOM 1189 NH2 ARG A 82 8.131 3.335 1.286 1.00 0.00 N ATOM 0 H ARG A 82 11.361 1.107 -3.254 1.00 0.00 H new ATOM 0 HA ARG A 82 13.048 -0.413 -1.512 1.00 0.00 H new ATOM 0 HB2 ARG A 82 10.213 -0.919 -2.499 1.00 0.00 H new ATOM 0 HB3 ARG A 82 10.980 -1.715 -1.139 1.00 0.00 H new ATOM 0 HG2 ARG A 82 10.869 0.180 0.222 1.00 0.00 H new ATOM 0 HG3 ARG A 82 10.816 1.288 -1.135 1.00 0.00 H new ATOM 0 HD2 ARG A 82 8.513 0.113 -1.669 1.00 0.00 H new ATOM 0 HD3 ARG A 82 8.593 -0.414 0.000 1.00 0.00 H new ATOM 0 HE ARG A 82 7.919 2.225 -0.930 1.00 0.00 H new ATOM 0 HH11 ARG A 82 9.657 0.521 1.628 1.00 0.00 H new ATOM 0 HH12 ARG A 82 9.419 1.814 2.808 1.00 0.00 H new ATOM 0 HH21 ARG A 82 7.619 3.880 0.593 1.00 0.00 H new ATOM 0 HH22 ARG A 82 8.271 3.706 2.226 1.00 0.00 H new