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 153:sc= -0.725! USER MOD Set 1.2: A 57 CYS SG : rot -43:sc= -0.184 USER MOD Set 1.3: A 75 CYS SG : rot -129:sc= 1.14 USER MOD Set 1.4: A 78 HIS :FLIP no HE2:sc= -3.28! C(o=-4.2!,f=-3!) USER MOD Set 2.1: A 28 CYS SG : rot 20:sc= -0.703 USER MOD Set 2.2: A 31 CYS SG : rot -56:sc= 0.488 USER MOD Set 2.3: A 48 HIS : no HE2:sc= -2.35! C(o=-4!,f=-5.9!) USER MOD Set 2.4: A 51 CYS SG : rot 174:sc= -1.39! USER MOD Set 3.1: A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 46 TYR OH : rot 180:sc= -0.47 USER MOD Single : A 25 MET CE :methyl -98:sc= -0.0851 (180deg=-1.23) USER MOD Single : A 30 LYS NZ :NH3+ 157:sc= -0.0539 (180deg=-0.411) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 141:sc= -0.504 (180deg=-3.55!) USER MOD Single : A 58 ASN : amide:sc= -3.52! C(o=-3.5!,f=-4.6!) USER MOD Single : A 60 ASN : amide:sc= -1.21 K(o=-1.2,f=-2.3!) USER MOD Single : A 62 LYS NZ :NH3+ -151:sc= 0.417 (180deg=0.124) USER MOD Single : A 63 GLN : amide:sc= -0.0351 X(o=-0.035,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 180:sc= 0 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 309 N MET A 25 -17.453 -12.083 0.889 1.00 0.00 N ATOM 310 CA MET A 25 -16.883 -10.879 0.295 1.00 0.00 C ATOM 311 C MET A 25 -15.519 -10.567 0.901 1.00 0.00 C ATOM 312 O MET A 25 -15.229 -10.910 2.048 1.00 0.00 O ATOM 313 CB MET A 25 -17.826 -9.691 0.493 1.00 0.00 C ATOM 314 CG MET A 25 -17.803 -9.125 1.904 1.00 0.00 C ATOM 315 SD MET A 25 -18.399 -10.302 3.133 1.00 0.00 S ATOM 316 CE MET A 25 -17.135 -10.144 4.393 1.00 0.00 C ATOM 0 HA MET A 25 -16.754 -11.057 -0.773 1.00 0.00 H new ATOM 0 HB2 MET A 25 -17.557 -8.903 -0.210 1.00 0.00 H new ATOM 0 HB3 MET A 25 -18.843 -10.000 0.251 1.00 0.00 H new ATOM 0 HG2 MET A 25 -16.785 -8.827 2.155 1.00 0.00 H new ATOM 0 HG3 MET A 25 -18.417 -8.225 1.941 1.00 0.00 H new ATOM 0 HE1 MET A 25 -16.408 -10.948 4.282 1.00 0.00 H new ATOM 0 HE2 MET A 25 -16.632 -9.183 4.285 1.00 0.00 H new ATOM 0 HE3 MET A 25 -17.595 -10.204 5.379 1.00 0.00 H new ATOM 326 N PRO A 26 -14.659 -9.901 0.116 1.00 0.00 N ATOM 327 CA PRO A 26 -13.311 -9.528 0.555 1.00 0.00 C ATOM 328 C PRO A 26 -13.330 -8.440 1.624 1.00 0.00 C ATOM 329 O PRO A 26 -14.170 -7.540 1.593 1.00 0.00 O ATOM 330 CB PRO A 26 -12.652 -9.009 -0.725 1.00 0.00 C ATOM 331 CG PRO A 26 -13.785 -8.546 -1.574 1.00 0.00 C ATOM 332 CD PRO A 26 -14.937 -9.461 -1.261 1.00 0.00 C ATOM 0 HA PRO A 26 -12.784 -10.366 1.012 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -11.959 -8.195 -0.511 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -12.080 -9.793 -1.221 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -14.039 -7.509 -1.354 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -13.525 -8.593 -2.632 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -15.893 -8.942 -1.332 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -14.980 -10.304 -1.951 1.00 0.00 H new ATOM 340 N LEU A 27 -12.399 -8.528 2.567 1.00 0.00 N ATOM 341 CA LEU A 27 -12.308 -7.550 3.646 1.00 0.00 C ATOM 342 C LEU A 27 -11.135 -6.601 3.423 1.00 0.00 C ATOM 343 O LEU A 27 -9.982 -7.028 3.352 1.00 0.00 O ATOM 344 CB LEU A 27 -12.156 -8.260 4.992 1.00 0.00 C ATOM 345 CG LEU A 27 -12.842 -7.591 6.184 1.00 0.00 C ATOM 346 CD1 LEU A 27 -12.249 -6.214 6.438 1.00 0.00 C ATOM 347 CD2 LEU A 27 -14.342 -7.493 5.950 1.00 0.00 C ATOM 0 H LEU A 27 -11.696 -9.266 2.607 1.00 0.00 H new ATOM 0 HA LEU A 27 -13.228 -6.965 3.652 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -12.549 -9.272 4.893 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -11.093 -8.351 5.214 1.00 0.00 H new ATOM 0 HG LEU A 27 -12.672 -8.205 7.068 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -12.750 -5.754 7.290 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -11.184 -6.310 6.651 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -12.387 -5.590 5.555 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -14.814 -7.014 6.808 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -14.533 -6.901 5.055 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.756 -8.493 5.819 1.00 0.00 H new ATOM 359 N CYS A 28 -11.436 -5.312 3.315 1.00 0.00 N ATOM 360 CA CYS A 28 -10.407 -4.301 3.102 1.00 0.00 C ATOM 361 C CYS A 28 -9.298 -4.426 4.142 1.00 0.00 C ATOM 362 O CYS A 28 -9.508 -4.158 5.325 1.00 0.00 O ATOM 363 CB CYS A 28 -11.020 -2.900 3.160 1.00 0.00 C ATOM 364 SG CYS A 28 -9.923 -1.583 2.544 1.00 0.00 S ATOM 0 H CYS A 28 -12.385 -4.942 3.371 1.00 0.00 H new ATOM 0 HA CYS A 28 -9.974 -4.461 2.114 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -11.941 -2.893 2.577 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -11.294 -2.677 4.191 1.00 0.00 H new ATOM 0 HG CYS A 28 -9.000 -2.104 1.791 1.00 0.00 H new ATOM 369 N ASP A 29 -8.117 -4.835 3.692 1.00 0.00 N ATOM 370 CA ASP A 29 -6.973 -4.995 4.582 1.00 0.00 C ATOM 371 C ASP A 29 -6.466 -3.640 5.064 1.00 0.00 C ATOM 372 O ASP A 29 -5.503 -3.560 5.828 1.00 0.00 O ATOM 373 CB ASP A 29 -5.849 -5.751 3.872 1.00 0.00 C ATOM 374 CG ASP A 29 -5.029 -6.598 4.825 1.00 0.00 C ATOM 375 OD1 ASP A 29 -4.123 -6.044 5.483 1.00 0.00 O ATOM 376 OD2 ASP A 29 -5.294 -7.815 4.915 1.00 0.00 O ATOM 0 H ASP A 29 -7.927 -5.062 2.716 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.296 -5.571 5.449 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.276 -6.390 3.099 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -5.195 -5.037 3.371 1.00 0.00 H new ATOM 381 N LYS A 30 -7.120 -2.574 4.613 1.00 0.00 N ATOM 382 CA LYS A 30 -6.736 -1.221 4.998 1.00 0.00 C ATOM 383 C LYS A 30 -7.581 -0.729 6.169 1.00 0.00 C ATOM 384 O LYS A 30 -7.051 -0.355 7.215 1.00 0.00 O ATOM 385 CB LYS A 30 -6.888 -0.269 3.810 1.00 0.00 C ATOM 386 CG LYS A 30 -6.447 1.153 4.109 1.00 0.00 C ATOM 387 CD LYS A 30 -5.032 1.412 3.621 1.00 0.00 C ATOM 388 CE LYS A 30 -4.394 2.582 4.355 1.00 0.00 C ATOM 389 NZ LYS A 30 -4.150 2.269 5.791 1.00 0.00 N ATOM 0 H LYS A 30 -7.919 -2.621 3.980 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.691 -1.240 5.309 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -6.306 -0.652 2.972 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -7.932 -0.258 3.495 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.131 1.855 3.633 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.501 1.334 5.183 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.427 0.517 3.765 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -5.047 1.617 2.551 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.451 2.841 3.874 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.042 3.455 4.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -3.397 2.886 6.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.023 2.428 6.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.860 1.275 5.885 1.00 0.00 H new ATOM 403 N CYS A 31 -8.897 -0.732 5.986 1.00 0.00 N ATOM 404 CA CYS A 31 -9.815 -0.287 7.027 1.00 0.00 C ATOM 405 C CYS A 31 -10.579 -1.468 7.620 1.00 0.00 C ATOM 406 O CYS A 31 -11.542 -1.287 8.364 1.00 0.00 O ATOM 407 CB CYS A 31 -10.799 0.740 6.463 1.00 0.00 C ATOM 408 SG CYS A 31 -11.945 0.066 5.218 1.00 0.00 S ATOM 0 H CYS A 31 -9.352 -1.038 5.126 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.229 0.178 7.819 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -11.379 1.161 7.284 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -10.236 1.560 6.017 1.00 0.00 H new ATOM 0 HG CYS A 31 -11.266 -0.476 4.251 1.00 0.00 H new ATOM 413 N GLY A 32 -10.142 -2.677 7.284 1.00 0.00 N ATOM 414 CA GLY A 32 -10.795 -3.870 7.791 1.00 0.00 C ATOM 415 C GLY A 32 -12.305 -3.737 7.817 1.00 0.00 C ATOM 416 O GLY A 32 -12.946 -4.059 8.818 1.00 0.00 O ATOM 0 H GLY A 32 -9.347 -2.852 6.669 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -10.519 -4.723 7.171 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.434 -4.078 8.798 1.00 0.00 H new ATOM 420 N SER A 33 -12.874 -3.261 6.715 1.00 0.00 N ATOM 421 CA SER A 33 -14.318 -3.081 6.617 1.00 0.00 C ATOM 422 C SER A 33 -14.868 -3.769 5.371 1.00 0.00 C ATOM 423 O SER A 33 -14.367 -3.569 4.266 1.00 0.00 O ATOM 424 CB SER A 33 -14.667 -1.592 6.587 1.00 0.00 C ATOM 425 OG SER A 33 -15.935 -1.353 7.172 1.00 0.00 O ATOM 0 H SER A 33 -12.358 -2.993 5.877 1.00 0.00 H new ATOM 0 HA SER A 33 -14.776 -3.537 7.495 1.00 0.00 H new ATOM 0 HB2 SER A 33 -13.904 -1.026 7.121 1.00 0.00 H new ATOM 0 HB3 SER A 33 -14.665 -1.236 5.557 1.00 0.00 H new ATOM 0 HG SER A 33 -16.134 -0.394 7.142 1.00 0.00 H new ATOM 431 N GLY A 34 -15.903 -4.582 5.560 1.00 0.00 N ATOM 432 CA GLY A 34 -16.505 -5.287 4.444 1.00 0.00 C ATOM 433 C GLY A 34 -16.548 -4.448 3.182 1.00 0.00 C ATOM 434 O GLY A 34 -16.747 -3.235 3.243 1.00 0.00 O ATOM 0 H GLY A 34 -16.335 -4.765 6.466 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -15.943 -6.201 4.250 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -17.518 -5.587 4.712 1.00 0.00 H new ATOM 438 N ILE A 35 -16.359 -5.095 2.037 1.00 0.00 N ATOM 439 CA ILE A 35 -16.376 -4.400 0.756 1.00 0.00 C ATOM 440 C ILE A 35 -17.573 -4.829 -0.087 1.00 0.00 C ATOM 441 O ILE A 35 -17.702 -5.998 -0.451 1.00 0.00 O ATOM 442 CB ILE A 35 -15.083 -4.655 -0.041 1.00 0.00 C ATOM 443 CG1 ILE A 35 -13.863 -4.221 0.773 1.00 0.00 C ATOM 444 CG2 ILE A 35 -15.128 -3.920 -1.372 1.00 0.00 C ATOM 445 CD1 ILE A 35 -12.583 -4.915 0.361 1.00 0.00 C ATOM 0 H ILE A 35 -16.192 -6.099 1.970 1.00 0.00 H new ATOM 0 HA ILE A 35 -16.453 -3.335 0.976 1.00 0.00 H new ATOM 0 HB ILE A 35 -15.001 -5.723 -0.241 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -13.732 -3.144 0.670 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -14.051 -4.420 1.828 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -14.207 -4.110 -1.924 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -15.979 -4.273 -1.954 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -15.230 -2.850 -1.193 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -11.760 -4.558 0.980 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -12.695 -5.991 0.491 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -12.371 -4.696 -0.685 1.00 0.00 H new ATOM 457 N VAL A 36 -18.445 -3.875 -0.395 1.00 0.00 N ATOM 458 CA VAL A 36 -19.630 -4.154 -1.198 1.00 0.00 C ATOM 459 C VAL A 36 -19.960 -2.982 -2.116 1.00 0.00 C ATOM 460 O VAL A 36 -20.248 -1.879 -1.653 1.00 0.00 O ATOM 461 CB VAL A 36 -20.852 -4.455 -0.310 1.00 0.00 C ATOM 462 CG1 VAL A 36 -22.096 -4.653 -1.162 1.00 0.00 C ATOM 463 CG2 VAL A 36 -20.590 -5.677 0.559 1.00 0.00 C ATOM 0 H VAL A 36 -18.354 -2.903 -0.101 1.00 0.00 H new ATOM 0 HA VAL A 36 -19.403 -5.033 -1.802 1.00 0.00 H new ATOM 0 HB VAL A 36 -21.023 -3.601 0.345 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -22.949 -4.865 -0.517 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -22.291 -3.748 -1.737 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -21.941 -5.489 -1.844 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -21.463 -5.876 1.180 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -20.393 -6.540 -0.077 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -19.726 -5.491 1.197 1.00 0.00 H new ATOM 473 N GLY A 37 -19.916 -3.230 -3.422 1.00 0.00 N ATOM 474 CA GLY A 37 -20.213 -2.186 -4.385 1.00 0.00 C ATOM 475 C GLY A 37 -19.041 -1.891 -5.300 1.00 0.00 C ATOM 476 O GLY A 37 -19.161 -1.982 -6.522 1.00 0.00 O ATOM 0 H GLY A 37 -19.680 -4.135 -3.830 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -21.073 -2.484 -4.985 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -20.494 -1.276 -3.855 1.00 0.00 H new ATOM 480 N ALA A 38 -17.905 -1.536 -4.709 1.00 0.00 N ATOM 481 CA ALA A 38 -16.707 -1.227 -5.479 1.00 0.00 C ATOM 482 C ALA A 38 -15.448 -1.650 -4.730 1.00 0.00 C ATOM 483 O ALA A 38 -15.270 -1.318 -3.558 1.00 0.00 O ATOM 484 CB ALA A 38 -16.656 0.259 -5.804 1.00 0.00 C ATOM 0 H ALA A 38 -17.789 -1.455 -3.699 1.00 0.00 H new ATOM 0 HA ALA A 38 -16.750 -1.790 -6.411 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -15.756 0.475 -6.379 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -17.534 0.534 -6.388 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -16.641 0.834 -4.878 1.00 0.00 H new ATOM 490 N VAL A 39 -14.577 -2.386 -5.413 1.00 0.00 N ATOM 491 CA VAL A 39 -13.334 -2.855 -4.812 1.00 0.00 C ATOM 492 C VAL A 39 -12.181 -2.782 -5.806 1.00 0.00 C ATOM 493 O VAL A 39 -12.394 -2.724 -7.017 1.00 0.00 O ATOM 494 CB VAL A 39 -13.468 -4.302 -4.302 1.00 0.00 C ATOM 495 CG1 VAL A 39 -13.105 -5.291 -5.400 1.00 0.00 C ATOM 496 CG2 VAL A 39 -12.599 -4.516 -3.072 1.00 0.00 C ATOM 0 H VAL A 39 -14.709 -2.670 -6.384 1.00 0.00 H new ATOM 0 HA VAL A 39 -13.123 -2.199 -3.968 1.00 0.00 H new ATOM 0 HB VAL A 39 -14.506 -4.474 -4.019 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -13.206 -6.308 -5.021 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -13.773 -5.153 -6.250 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -12.076 -5.122 -5.716 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -12.706 -5.544 -2.725 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -11.556 -4.325 -3.326 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -12.911 -3.832 -2.283 1.00 0.00 H new ATOM 506 N VAL A 40 -10.958 -2.786 -5.286 1.00 0.00 N ATOM 507 CA VAL A 40 -9.769 -2.722 -6.128 1.00 0.00 C ATOM 508 C VAL A 40 -8.747 -3.775 -5.716 1.00 0.00 C ATOM 509 O VAL A 40 -8.028 -3.608 -4.730 1.00 0.00 O ATOM 510 CB VAL A 40 -9.111 -1.331 -6.065 1.00 0.00 C ATOM 511 CG1 VAL A 40 -7.773 -1.340 -6.789 1.00 0.00 C ATOM 512 CG2 VAL A 40 -10.037 -0.277 -6.653 1.00 0.00 C ATOM 0 H VAL A 40 -10.764 -2.833 -4.286 1.00 0.00 H new ATOM 0 HA VAL A 40 -10.094 -2.916 -7.150 1.00 0.00 H new ATOM 0 HB VAL A 40 -8.930 -1.081 -5.020 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -7.323 -0.349 -6.734 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -7.110 -2.066 -6.319 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -7.926 -1.611 -7.833 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -9.556 0.700 -6.600 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -10.251 -0.521 -7.694 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -10.968 -0.254 -6.087 1.00 0.00 H new ATOM 522 N LYS A 41 -8.685 -4.862 -6.478 1.00 0.00 N ATOM 523 CA LYS A 41 -7.749 -5.944 -6.195 1.00 0.00 C ATOM 524 C LYS A 41 -6.587 -5.930 -7.183 1.00 0.00 C ATOM 525 O LYS A 41 -6.786 -6.058 -8.391 1.00 0.00 O ATOM 526 CB LYS A 41 -8.466 -7.294 -6.253 1.00 0.00 C ATOM 527 CG LYS A 41 -7.569 -8.441 -6.687 1.00 0.00 C ATOM 528 CD LYS A 41 -8.381 -9.638 -7.155 1.00 0.00 C ATOM 529 CE LYS A 41 -7.679 -10.948 -6.831 1.00 0.00 C ATOM 530 NZ LYS A 41 -8.008 -12.012 -7.820 1.00 0.00 N ATOM 0 H LYS A 41 -9.273 -5.017 -7.297 1.00 0.00 H new ATOM 0 HA LYS A 41 -7.351 -5.794 -5.191 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -8.879 -7.519 -5.270 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -9.307 -7.220 -6.943 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -6.914 -8.107 -7.492 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -6.928 -8.737 -5.857 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -9.362 -9.622 -6.680 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -8.547 -9.569 -8.230 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -6.601 -10.788 -6.814 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.968 -11.278 -5.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -7.511 -12.889 -7.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -9.034 -12.183 -7.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -7.710 -11.708 -8.769 1.00 0.00 H new ATOM 544 N ALA A 42 -5.375 -5.777 -6.661 1.00 0.00 N ATOM 545 CA ALA A 42 -4.181 -5.750 -7.497 1.00 0.00 C ATOM 546 C ALA A 42 -3.798 -7.155 -7.952 1.00 0.00 C ATOM 547 O ALA A 42 -4.093 -7.554 -9.079 1.00 0.00 O ATOM 548 CB ALA A 42 -3.026 -5.103 -6.748 1.00 0.00 C ATOM 0 H ALA A 42 -5.194 -5.670 -5.663 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.402 -5.156 -8.384 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.141 -5.090 -7.385 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.294 -4.082 -6.478 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.814 -5.673 -5.844 1.00 0.00 H new ATOM 554 N ARG A 43 -3.140 -7.899 -7.069 1.00 0.00 N ATOM 555 CA ARG A 43 -2.716 -9.258 -7.382 1.00 0.00 C ATOM 556 C ARG A 43 -3.694 -10.279 -6.808 1.00 0.00 C ATOM 557 O ARG A 43 -4.519 -10.837 -7.531 1.00 0.00 O ATOM 558 CB ARG A 43 -1.312 -9.516 -6.831 1.00 0.00 C ATOM 559 CG ARG A 43 -0.504 -10.500 -7.660 1.00 0.00 C ATOM 560 CD ARG A 43 0.937 -10.582 -7.179 1.00 0.00 C ATOM 561 NE ARG A 43 1.698 -11.599 -7.901 1.00 0.00 N ATOM 562 CZ ARG A 43 3.012 -11.539 -8.086 1.00 0.00 C ATOM 563 NH1 ARG A 43 3.707 -10.518 -7.604 1.00 0.00 N ATOM 564 NH2 ARG A 43 3.633 -12.503 -8.754 1.00 0.00 N ATOM 0 H ARG A 43 -2.889 -7.584 -6.132 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.700 -9.366 -8.467 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -0.773 -8.570 -6.777 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.395 -9.894 -5.812 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -0.964 -11.487 -7.606 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -0.523 -10.197 -8.707 1.00 0.00 H new ATOM 0 HD2 ARG A 43 1.417 -9.612 -7.306 1.00 0.00 H new ATOM 0 HD3 ARG A 43 0.951 -10.808 -6.113 1.00 0.00 H new ATOM 0 HE ARG A 43 1.193 -12.398 -8.284 1.00 0.00 H new ATOM 0 HH11 ARG A 43 3.233 -9.776 -7.090 1.00 0.00 H new ATOM 0 HH12 ARG A 43 4.716 -10.475 -7.748 1.00 0.00 H new ATOM 0 HH21 ARG A 43 3.101 -13.290 -9.125 1.00 0.00 H new ATOM 0 HH22 ARG A 43 4.642 -12.457 -8.896 1.00 0.00 H new ATOM 578 N ASP A 44 -3.597 -10.517 -5.505 1.00 0.00 N ATOM 579 CA ASP A 44 -4.473 -11.469 -4.834 1.00 0.00 C ATOM 580 C ASP A 44 -5.267 -10.788 -3.723 1.00 0.00 C ATOM 581 O ASP A 44 -6.325 -11.269 -3.316 1.00 0.00 O ATOM 582 CB ASP A 44 -3.657 -12.628 -4.257 1.00 0.00 C ATOM 583 CG ASP A 44 -3.044 -13.497 -5.337 1.00 0.00 C ATOM 584 OD1 ASP A 44 -2.235 -12.974 -6.132 1.00 0.00 O ATOM 585 OD2 ASP A 44 -3.373 -14.701 -5.389 1.00 0.00 O ATOM 0 H ASP A 44 -2.920 -10.063 -4.892 1.00 0.00 H new ATOM 0 HA ASP A 44 -5.175 -11.860 -5.571 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -2.866 -12.231 -3.621 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -4.298 -13.240 -3.623 1.00 0.00 H new ATOM 590 N LYS A 45 -4.749 -9.666 -3.236 1.00 0.00 N ATOM 591 CA LYS A 45 -5.408 -8.917 -2.172 1.00 0.00 C ATOM 592 C LYS A 45 -6.447 -7.958 -2.745 1.00 0.00 C ATOM 593 O LYS A 45 -6.528 -7.769 -3.959 1.00 0.00 O ATOM 594 CB LYS A 45 -4.376 -8.139 -1.353 1.00 0.00 C ATOM 595 CG LYS A 45 -3.760 -8.947 -0.224 1.00 0.00 C ATOM 596 CD LYS A 45 -3.235 -8.048 0.883 1.00 0.00 C ATOM 597 CE LYS A 45 -2.123 -7.139 0.382 1.00 0.00 C ATOM 598 NZ LYS A 45 -2.660 -5.896 -0.237 1.00 0.00 N ATOM 0 H LYS A 45 -3.874 -9.255 -3.561 1.00 0.00 H new ATOM 0 HA LYS A 45 -5.916 -9.629 -1.522 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.583 -7.795 -2.017 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -4.851 -7.251 -0.936 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -4.505 -9.631 0.184 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -2.946 -9.558 -0.615 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -4.050 -7.443 1.279 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -2.864 -8.660 1.705 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -1.466 -6.877 1.212 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -1.516 -7.675 -0.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -2.057 -5.090 0.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -2.670 -6.000 -1.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -3.628 -5.729 0.103 1.00 0.00 H new ATOM 612 N TYR A 46 -7.238 -7.356 -1.865 1.00 0.00 N ATOM 613 CA TYR A 46 -8.272 -6.417 -2.283 1.00 0.00 C ATOM 614 C TYR A 46 -8.236 -5.151 -1.432 1.00 0.00 C ATOM 615 O TYR A 46 -7.908 -5.197 -0.246 1.00 0.00 O ATOM 616 CB TYR A 46 -9.652 -7.070 -2.188 1.00 0.00 C ATOM 617 CG TYR A 46 -9.793 -8.313 -3.037 1.00 0.00 C ATOM 618 CD1 TYR A 46 -9.007 -9.434 -2.798 1.00 0.00 C ATOM 619 CD2 TYR A 46 -10.711 -8.367 -4.078 1.00 0.00 C ATOM 620 CE1 TYR A 46 -9.132 -10.572 -3.571 1.00 0.00 C ATOM 621 CE2 TYR A 46 -10.844 -9.501 -4.855 1.00 0.00 C ATOM 622 CZ TYR A 46 -10.052 -10.601 -4.598 1.00 0.00 C ATOM 623 OH TYR A 46 -10.181 -11.732 -5.371 1.00 0.00 O ATOM 0 H TYR A 46 -7.183 -7.501 -0.857 1.00 0.00 H new ATOM 0 HA TYR A 46 -8.078 -6.141 -3.320 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -9.853 -7.326 -1.148 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -10.409 -6.346 -2.490 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -8.286 -9.415 -1.994 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -11.332 -7.507 -4.283 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -8.513 -11.434 -3.372 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -11.564 -9.527 -5.659 1.00 0.00 H new ATOM 0 HH TYR A 46 -10.873 -11.587 -6.049 1.00 0.00 H new ATOM 633 N ARG A 47 -8.577 -4.023 -2.046 1.00 0.00 N ATOM 634 CA ARG A 47 -8.584 -2.744 -1.346 1.00 0.00 C ATOM 635 C ARG A 47 -9.666 -1.825 -1.904 1.00 0.00 C ATOM 636 O ARG A 47 -9.931 -1.818 -3.106 1.00 0.00 O ATOM 637 CB ARG A 47 -7.216 -2.068 -1.461 1.00 0.00 C ATOM 638 CG ARG A 47 -6.090 -2.857 -0.813 1.00 0.00 C ATOM 639 CD ARG A 47 -5.956 -2.525 0.665 1.00 0.00 C ATOM 640 NE ARG A 47 -5.055 -3.445 1.353 1.00 0.00 N ATOM 641 CZ ARG A 47 -3.757 -3.215 1.520 1.00 0.00 C ATOM 642 NH1 ARG A 47 -3.212 -2.101 1.051 1.00 0.00 N ATOM 643 NH2 ARG A 47 -3.001 -4.100 2.158 1.00 0.00 N ATOM 0 H ARG A 47 -8.852 -3.969 -3.027 1.00 0.00 H new ATOM 0 HA ARG A 47 -8.800 -2.935 -0.295 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -6.982 -1.917 -2.515 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -7.268 -1.081 -1.001 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -6.277 -3.924 -0.932 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -5.151 -2.639 -1.323 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.587 -1.505 0.775 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -6.939 -2.561 1.135 1.00 0.00 H new ATOM 0 HE ARG A 47 -5.443 -4.312 1.726 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -3.789 -1.418 0.561 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -2.215 -1.927 1.181 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -3.416 -4.958 2.521 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -2.005 -3.922 2.285 1.00 0.00 H new ATOM 657 N HIS A 48 -10.289 -1.049 -1.022 1.00 0.00 N ATOM 658 CA HIS A 48 -11.343 -0.126 -1.426 1.00 0.00 C ATOM 659 C HIS A 48 -10.839 0.840 -2.495 1.00 0.00 C ATOM 660 O HIS A 48 -9.636 1.023 -2.682 1.00 0.00 O ATOM 661 CB HIS A 48 -11.856 0.657 -0.217 1.00 0.00 C ATOM 662 CG HIS A 48 -12.960 -0.036 0.520 1.00 0.00 C ATOM 663 ND1 HIS A 48 -13.020 -0.103 1.896 1.00 0.00 N ATOM 664 CD2 HIS A 48 -14.052 -0.694 0.065 1.00 0.00 C ATOM 665 CE1 HIS A 48 -14.100 -0.774 2.255 1.00 0.00 C ATOM 666 NE2 HIS A 48 -14.744 -1.143 1.163 1.00 0.00 N ATOM 0 H HIS A 48 -10.082 -1.041 -0.023 1.00 0.00 H new ATOM 0 HA HIS A 48 -12.162 -0.710 -1.845 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -11.028 0.834 0.469 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -12.209 1.633 -0.550 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -12.337 0.302 2.537 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -14.328 -0.839 -0.969 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -14.404 -0.985 3.270 1.00 0.00 H new ATOM 674 N PRO A 49 -11.779 1.471 -3.214 1.00 0.00 N ATOM 675 CA PRO A 49 -11.453 2.428 -4.276 1.00 0.00 C ATOM 676 C PRO A 49 -10.862 3.723 -3.729 1.00 0.00 C ATOM 677 O PRO A 49 -10.357 4.552 -4.484 1.00 0.00 O ATOM 678 CB PRO A 49 -12.807 2.696 -4.938 1.00 0.00 C ATOM 679 CG PRO A 49 -13.812 2.411 -3.876 1.00 0.00 C ATOM 680 CD PRO A 49 -13.231 1.301 -3.044 1.00 0.00 C ATOM 0 HA PRO A 49 -10.698 2.038 -4.959 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -12.880 3.726 -5.286 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -12.957 2.055 -5.807 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -14.000 3.296 -3.269 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -14.766 2.114 -4.311 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -13.526 1.386 -1.998 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -13.564 0.323 -3.390 1.00 0.00 H new ATOM 688 N GLU A 50 -10.929 3.888 -2.411 1.00 0.00 N ATOM 689 CA GLU A 50 -10.400 5.083 -1.764 1.00 0.00 C ATOM 690 C GLU A 50 -9.268 4.727 -0.805 1.00 0.00 C ATOM 691 O GLU A 50 -8.418 5.561 -0.492 1.00 0.00 O ATOM 692 CB GLU A 50 -11.511 5.816 -1.010 1.00 0.00 C ATOM 693 CG GLU A 50 -12.141 4.990 0.099 1.00 0.00 C ATOM 694 CD GLU A 50 -13.156 5.775 0.907 1.00 0.00 C ATOM 695 OE1 GLU A 50 -14.150 6.247 0.316 1.00 0.00 O ATOM 696 OE2 GLU A 50 -12.956 5.918 2.131 1.00 0.00 O ATOM 0 H GLU A 50 -11.344 3.210 -1.772 1.00 0.00 H new ATOM 0 HA GLU A 50 -10.003 5.739 -2.539 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -11.105 6.733 -0.583 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -12.286 6.110 -1.718 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -12.626 4.116 -0.335 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -11.358 4.624 0.763 1.00 0.00 H new ATOM 703 N CYS A 51 -9.264 3.482 -0.341 1.00 0.00 N ATOM 704 CA CYS A 51 -8.239 3.013 0.584 1.00 0.00 C ATOM 705 C CYS A 51 -6.935 2.719 -0.153 1.00 0.00 C ATOM 706 O CYS A 51 -5.847 2.947 0.375 1.00 0.00 O ATOM 707 CB CYS A 51 -8.718 1.758 1.316 1.00 0.00 C ATOM 708 SG CYS A 51 -10.069 2.058 2.501 1.00 0.00 S ATOM 0 H CYS A 51 -9.960 2.779 -0.591 1.00 0.00 H new ATOM 0 HA CYS A 51 -8.054 3.802 1.313 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -9.051 1.026 0.580 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -7.875 1.316 1.847 1.00 0.00 H new ATOM 0 HG CYS A 51 -10.486 0.924 2.979 1.00 0.00 H new ATOM 713 N PHE A 52 -7.054 2.212 -1.375 1.00 0.00 N ATOM 714 CA PHE A 52 -5.886 1.886 -2.185 1.00 0.00 C ATOM 715 C PHE A 52 -4.946 3.084 -2.290 1.00 0.00 C ATOM 716 O PHE A 52 -5.193 4.016 -3.056 1.00 0.00 O ATOM 717 CB PHE A 52 -6.317 1.437 -3.583 1.00 0.00 C ATOM 718 CG PHE A 52 -5.391 0.430 -4.201 1.00 0.00 C ATOM 719 CD1 PHE A 52 -4.984 -0.686 -3.487 1.00 0.00 C ATOM 720 CD2 PHE A 52 -4.927 0.598 -5.496 1.00 0.00 C ATOM 721 CE1 PHE A 52 -4.131 -1.614 -4.054 1.00 0.00 C ATOM 722 CE2 PHE A 52 -4.073 -0.327 -6.067 1.00 0.00 C ATOM 723 CZ PHE A 52 -3.676 -1.435 -5.346 1.00 0.00 C ATOM 0 H PHE A 52 -7.948 2.018 -1.827 1.00 0.00 H new ATOM 0 HA PHE A 52 -5.353 1.070 -1.698 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -7.319 1.011 -3.526 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -6.378 2.310 -4.233 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -5.337 -0.832 -2.477 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -5.236 1.462 -6.066 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -3.820 -2.479 -3.487 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -3.717 -0.183 -7.076 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.011 -2.160 -5.791 1.00 0.00 H new ATOM 733 N VAL A 53 -3.867 3.052 -1.515 1.00 0.00 N ATOM 734 CA VAL A 53 -2.889 4.133 -1.521 1.00 0.00 C ATOM 735 C VAL A 53 -1.535 3.652 -1.010 1.00 0.00 C ATOM 736 O VAL A 53 -1.403 2.524 -0.536 1.00 0.00 O ATOM 737 CB VAL A 53 -3.359 5.319 -0.658 1.00 0.00 C ATOM 738 CG1 VAL A 53 -4.725 5.806 -1.118 1.00 0.00 C ATOM 739 CG2 VAL A 53 -3.390 4.929 0.812 1.00 0.00 C ATOM 0 H VAL A 53 -3.648 2.289 -0.875 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.788 4.463 -2.555 1.00 0.00 H new ATOM 0 HB VAL A 53 -2.649 6.137 -0.778 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -5.041 6.644 -0.497 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -4.666 6.127 -2.158 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -5.449 4.996 -1.029 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -3.724 5.779 1.407 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -4.077 4.095 0.953 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -2.391 4.633 1.131 1.00 0.00 H new ATOM 749 N CYS A 54 -0.531 4.517 -1.109 1.00 0.00 N ATOM 750 CA CYS A 54 0.814 4.182 -0.657 1.00 0.00 C ATOM 751 C CYS A 54 0.869 4.088 0.865 1.00 0.00 C ATOM 752 O CYS A 54 -0.041 4.541 1.558 1.00 0.00 O ATOM 753 CB CYS A 54 1.816 5.228 -1.151 1.00 0.00 C ATOM 754 SG CYS A 54 3.559 4.777 -0.874 1.00 0.00 S ATOM 0 H CYS A 54 -0.624 5.455 -1.498 1.00 0.00 H new ATOM 0 HA CYS A 54 1.079 3.210 -1.073 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.659 5.391 -2.217 1.00 0.00 H new ATOM 0 HB3 CYS A 54 1.613 6.175 -0.651 1.00 0.00 H new ATOM 0 HG CYS A 54 4.305 5.359 -1.766 1.00 0.00 H new ATOM 759 N ALA A 55 1.943 3.496 1.377 1.00 0.00 N ATOM 760 CA ALA A 55 2.118 3.345 2.816 1.00 0.00 C ATOM 761 C ALA A 55 3.125 4.355 3.356 1.00 0.00 C ATOM 762 O ALA A 55 3.407 4.385 4.554 1.00 0.00 O ATOM 763 CB ALA A 55 2.560 1.927 3.147 1.00 0.00 C ATOM 0 H ALA A 55 2.705 3.113 0.817 1.00 0.00 H new ATOM 0 HA ALA A 55 1.158 3.537 3.296 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.687 1.828 4.225 1.00 0.00 H new ATOM 0 HB2 ALA A 55 1.804 1.221 2.804 1.00 0.00 H new ATOM 0 HB3 ALA A 55 3.506 1.715 2.649 1.00 0.00 H new ATOM 769 N ASP A 56 3.665 5.179 2.465 1.00 0.00 N ATOM 770 CA ASP A 56 4.641 6.191 2.852 1.00 0.00 C ATOM 771 C ASP A 56 4.094 7.594 2.609 1.00 0.00 C ATOM 772 O ASP A 56 4.295 8.499 3.419 1.00 0.00 O ATOM 773 CB ASP A 56 5.945 5.996 2.076 1.00 0.00 C ATOM 774 CG ASP A 56 6.987 5.240 2.876 1.00 0.00 C ATOM 775 OD1 ASP A 56 6.619 4.630 3.902 1.00 0.00 O ATOM 776 OD2 ASP A 56 8.170 5.258 2.477 1.00 0.00 O ATOM 0 H ASP A 56 3.443 5.166 1.469 1.00 0.00 H new ATOM 0 HA ASP A 56 4.842 6.079 3.917 1.00 0.00 H new ATOM 0 HB2 ASP A 56 5.737 5.455 1.153 1.00 0.00 H new ATOM 0 HB3 ASP A 56 6.345 6.970 1.792 1.00 0.00 H new ATOM 781 N CYS A 57 3.404 7.768 1.487 1.00 0.00 N ATOM 782 CA CYS A 57 2.829 9.061 1.135 1.00 0.00 C ATOM 783 C CYS A 57 1.308 8.974 1.046 1.00 0.00 C ATOM 784 O CYS A 57 0.618 9.992 1.037 1.00 0.00 O ATOM 785 CB CYS A 57 3.401 9.551 -0.196 1.00 0.00 C ATOM 786 SG CYS A 57 3.273 8.341 -1.552 1.00 0.00 S ATOM 0 H CYS A 57 3.229 7.029 0.805 1.00 0.00 H new ATOM 0 HA CYS A 57 3.089 9.772 1.919 1.00 0.00 H new ATOM 0 HB2 CYS A 57 2.882 10.464 -0.488 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.450 9.812 -0.054 1.00 0.00 H new ATOM 0 HG CYS A 57 3.594 7.161 -1.112 1.00 0.00 H new ATOM 791 N ASN A 58 0.793 7.750 0.981 1.00 0.00 N ATOM 792 CA ASN A 58 -0.646 7.530 0.893 1.00 0.00 C ATOM 793 C ASN A 58 -1.189 8.016 -0.447 1.00 0.00 C ATOM 794 O ASN A 58 -2.237 8.661 -0.508 1.00 0.00 O ATOM 795 CB ASN A 58 -1.364 8.248 2.038 1.00 0.00 C ATOM 796 CG ASN A 58 -2.640 7.541 2.453 1.00 0.00 C ATOM 797 OD1 ASN A 58 -2.600 6.486 3.086 1.00 0.00 O ATOM 798 ND2 ASN A 58 -3.780 8.121 2.097 1.00 0.00 N ATOM 0 H ASN A 58 1.351 6.896 0.988 1.00 0.00 H new ATOM 0 HA ASN A 58 -0.830 6.459 0.973 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -0.695 8.318 2.896 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -1.599 9.268 1.733 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -4.671 7.692 2.348 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -3.765 8.996 1.573 1.00 0.00 H new ATOM 805 N LEU A 59 -0.471 7.701 -1.519 1.00 0.00 N ATOM 806 CA LEU A 59 -0.881 8.105 -2.860 1.00 0.00 C ATOM 807 C LEU A 59 -1.729 7.022 -3.519 1.00 0.00 C ATOM 808 O LEU A 59 -1.372 5.845 -3.504 1.00 0.00 O ATOM 809 CB LEU A 59 0.347 8.403 -3.722 1.00 0.00 C ATOM 810 CG LEU A 59 0.190 9.525 -4.749 1.00 0.00 C ATOM 811 CD1 LEU A 59 1.498 9.758 -5.489 1.00 0.00 C ATOM 812 CD2 LEU A 59 -0.928 9.200 -5.728 1.00 0.00 C ATOM 0 H LEU A 59 0.398 7.167 -1.486 1.00 0.00 H new ATOM 0 HA LEU A 59 -1.483 9.009 -2.772 1.00 0.00 H new ATOM 0 HB2 LEU A 59 1.177 8.655 -3.062 1.00 0.00 H new ATOM 0 HB3 LEU A 59 0.626 7.491 -4.250 1.00 0.00 H new ATOM 0 HG LEU A 59 -0.073 10.441 -4.220 1.00 0.00 H new ATOM 0 HD11 LEU A 59 1.367 10.560 -6.216 1.00 0.00 H new ATOM 0 HD12 LEU A 59 2.274 10.037 -4.777 1.00 0.00 H new ATOM 0 HD13 LEU A 59 1.791 8.844 -6.006 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -1.025 10.010 -6.451 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -0.696 8.272 -6.251 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -1.866 9.085 -5.184 1.00 0.00 H new ATOM 824 N ASN A 60 -2.854 7.430 -4.099 1.00 0.00 N ATOM 825 CA ASN A 60 -3.752 6.494 -4.766 1.00 0.00 C ATOM 826 C ASN A 60 -2.997 5.649 -5.787 1.00 0.00 C ATOM 827 O ASN A 60 -2.649 6.126 -6.868 1.00 0.00 O ATOM 828 CB ASN A 60 -4.890 7.250 -5.454 1.00 0.00 C ATOM 829 CG ASN A 60 -6.212 6.513 -5.364 1.00 0.00 C ATOM 830 OD1 ASN A 60 -6.780 6.108 -6.378 1.00 0.00 O ATOM 831 ND2 ASN A 60 -6.709 6.336 -4.145 1.00 0.00 N ATOM 0 H ASN A 60 -3.165 8.401 -4.120 1.00 0.00 H new ATOM 0 HA ASN A 60 -4.171 5.829 -4.010 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -4.995 8.235 -4.999 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -4.636 7.408 -6.502 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -7.596 5.847 -4.022 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -6.204 6.689 -3.332 1.00 0.00 H new ATOM 838 N LEU A 61 -2.748 4.392 -5.438 1.00 0.00 N ATOM 839 CA LEU A 61 -2.035 3.478 -6.324 1.00 0.00 C ATOM 840 C LEU A 61 -2.997 2.798 -7.293 1.00 0.00 C ATOM 841 O LEU A 61 -2.653 1.801 -7.929 1.00 0.00 O ATOM 842 CB LEU A 61 -1.286 2.425 -5.507 1.00 0.00 C ATOM 843 CG LEU A 61 -0.488 2.945 -4.311 1.00 0.00 C ATOM 844 CD1 LEU A 61 -0.046 1.793 -3.422 1.00 0.00 C ATOM 845 CD2 LEU A 61 0.715 3.749 -4.782 1.00 0.00 C ATOM 0 H LEU A 61 -3.029 3.982 -4.547 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.316 4.058 -6.902 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -2.008 1.693 -5.146 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -0.603 1.897 -6.172 1.00 0.00 H new ATOM 0 HG LEU A 61 -1.133 3.601 -3.726 1.00 0.00 H new ATOM 0 HD11 LEU A 61 0.521 2.183 -2.576 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -0.923 1.259 -3.056 1.00 0.00 H new ATOM 0 HD13 LEU A 61 0.582 1.111 -3.996 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.271 4.111 -3.918 1.00 0.00 H new ATOM 0 HD22 LEU A 61 1.361 3.115 -5.390 1.00 0.00 H new ATOM 0 HD23 LEU A 61 0.376 4.597 -5.377 1.00 0.00 H new ATOM 857 N LYS A 62 -4.204 3.344 -7.402 1.00 0.00 N ATOM 858 CA LYS A 62 -5.216 2.792 -8.296 1.00 0.00 C ATOM 859 C LYS A 62 -4.789 2.934 -9.753 1.00 0.00 C ATOM 860 O LYS A 62 -4.549 1.939 -10.438 1.00 0.00 O ATOM 861 CB LYS A 62 -6.557 3.495 -8.075 1.00 0.00 C ATOM 862 CG LYS A 62 -7.543 3.294 -9.213 1.00 0.00 C ATOM 863 CD LYS A 62 -8.078 1.872 -9.242 1.00 0.00 C ATOM 864 CE LYS A 62 -8.427 1.436 -10.657 1.00 0.00 C ATOM 865 NZ LYS A 62 -7.268 0.803 -11.344 1.00 0.00 N ATOM 0 H LYS A 62 -4.505 4.168 -6.882 1.00 0.00 H new ATOM 0 HA LYS A 62 -5.327 1.731 -8.070 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -7.002 3.128 -7.150 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -6.381 4.562 -7.942 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -8.372 3.994 -9.105 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -7.056 3.520 -10.162 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -7.334 1.194 -8.824 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -8.963 1.802 -8.610 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -9.259 0.732 -10.625 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -8.762 2.300 -11.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -7.343 0.962 -12.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -6.384 1.223 -10.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -7.266 -0.219 -11.152 1.00 0.00 H new ATOM 879 N GLN A 63 -4.696 4.174 -10.221 1.00 0.00 N ATOM 880 CA GLN A 63 -4.297 4.444 -11.597 1.00 0.00 C ATOM 881 C GLN A 63 -2.791 4.274 -11.771 1.00 0.00 C ATOM 882 O GLN A 63 -2.327 3.771 -12.794 1.00 0.00 O ATOM 883 CB GLN A 63 -4.713 5.859 -12.003 1.00 0.00 C ATOM 884 CG GLN A 63 -4.351 6.918 -10.974 1.00 0.00 C ATOM 885 CD GLN A 63 -4.223 8.301 -11.581 1.00 0.00 C ATOM 886 OE1 GLN A 63 -5.013 9.198 -11.284 1.00 0.00 O ATOM 887 NE2 GLN A 63 -3.223 8.483 -12.436 1.00 0.00 N ATOM 0 H GLN A 63 -4.892 5.008 -9.667 1.00 0.00 H new ATOM 0 HA GLN A 63 -4.802 3.725 -12.242 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -4.240 6.110 -12.952 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -5.790 5.879 -12.169 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -5.112 6.937 -10.194 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -3.410 6.647 -10.495 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -2.592 7.712 -12.654 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -3.087 9.394 -12.875 1.00 0.00 H new ATOM 896 N LYS A 64 -2.033 4.696 -10.765 1.00 0.00 N ATOM 897 CA LYS A 64 -0.580 4.591 -10.805 1.00 0.00 C ATOM 898 C LYS A 64 -0.132 3.153 -10.558 1.00 0.00 C ATOM 899 O LYS A 64 -0.788 2.404 -9.836 1.00 0.00 O ATOM 900 CB LYS A 64 0.049 5.518 -9.762 1.00 0.00 C ATOM 901 CG LYS A 64 -0.290 6.984 -9.970 1.00 0.00 C ATOM 902 CD LYS A 64 0.426 7.870 -8.964 1.00 0.00 C ATOM 903 CE LYS A 64 0.076 9.336 -9.163 1.00 0.00 C ATOM 904 NZ LYS A 64 0.847 9.943 -10.284 1.00 0.00 N ATOM 0 H LYS A 64 -2.402 5.114 -9.911 1.00 0.00 H new ATOM 0 HA LYS A 64 -0.246 4.893 -11.798 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -0.284 5.214 -8.770 1.00 0.00 H new ATOM 0 HB3 LYS A 64 1.132 5.397 -9.786 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -0.013 7.283 -10.981 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -1.367 7.126 -9.879 1.00 0.00 H new ATOM 0 HD2 LYS A 64 0.157 7.565 -7.953 1.00 0.00 H new ATOM 0 HD3 LYS A 64 1.503 7.736 -9.061 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -0.991 9.431 -9.363 1.00 0.00 H new ATOM 0 HE3 LYS A 64 0.278 9.886 -8.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 0.580 10.943 -10.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 1.865 9.876 -10.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 0.635 9.435 -11.166 1.00 0.00 H new ATOM 918 N GLY A 65 0.991 2.776 -11.162 1.00 0.00 N ATOM 919 CA GLY A 65 1.508 1.431 -10.994 1.00 0.00 C ATOM 920 C GLY A 65 1.750 1.080 -9.539 1.00 0.00 C ATOM 921 O GLY A 65 2.663 1.614 -8.908 1.00 0.00 O ATOM 0 H GLY A 65 1.552 3.378 -11.765 1.00 0.00 H new ATOM 0 HA2 GLY A 65 0.804 0.718 -11.424 1.00 0.00 H new ATOM 0 HA3 GLY A 65 2.441 1.332 -11.548 1.00 0.00 H new ATOM 925 N TYR A 66 0.931 0.182 -9.004 1.00 0.00 N ATOM 926 CA TYR A 66 1.058 -0.236 -7.613 1.00 0.00 C ATOM 927 C TYR A 66 2.304 -1.094 -7.413 1.00 0.00 C ATOM 928 O TYR A 66 2.916 -1.554 -8.378 1.00 0.00 O ATOM 929 CB TYR A 66 -0.185 -1.012 -7.176 1.00 0.00 C ATOM 930 CG TYR A 66 -0.273 -2.399 -7.772 1.00 0.00 C ATOM 931 CD1 TYR A 66 0.329 -3.485 -7.147 1.00 0.00 C ATOM 932 CD2 TYR A 66 -0.960 -2.624 -8.959 1.00 0.00 C ATOM 933 CE1 TYR A 66 0.252 -4.753 -7.688 1.00 0.00 C ATOM 934 CE2 TYR A 66 -1.043 -3.890 -9.506 1.00 0.00 C ATOM 935 CZ TYR A 66 -0.436 -4.951 -8.868 1.00 0.00 C ATOM 936 OH TYR A 66 -0.516 -6.213 -9.409 1.00 0.00 O ATOM 0 H TYR A 66 0.172 -0.271 -9.513 1.00 0.00 H new ATOM 0 HA TYR A 66 1.153 0.659 -6.999 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -0.190 -1.092 -6.089 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -1.074 -0.447 -7.458 1.00 0.00 H new ATOM 0 HD1 TYR A 66 0.866 -3.334 -6.222 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -1.437 -1.796 -9.462 1.00 0.00 H new ATOM 0 HE1 TYR A 66 0.728 -5.585 -7.191 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -1.581 -4.048 -10.429 1.00 0.00 H new ATOM 0 HH TYR A 66 -1.036 -6.181 -10.239 1.00 0.00 H new ATOM 946 N PHE A 67 2.673 -1.306 -6.155 1.00 0.00 N ATOM 947 CA PHE A 67 3.845 -2.109 -5.826 1.00 0.00 C ATOM 948 C PHE A 67 3.591 -2.962 -4.587 1.00 0.00 C ATOM 949 O PHE A 67 2.730 -2.643 -3.766 1.00 0.00 O ATOM 950 CB PHE A 67 5.059 -1.206 -5.598 1.00 0.00 C ATOM 951 CG PHE A 67 5.823 -0.900 -6.854 1.00 0.00 C ATOM 952 CD1 PHE A 67 5.249 -0.143 -7.863 1.00 0.00 C ATOM 953 CD2 PHE A 67 7.116 -1.370 -7.027 1.00 0.00 C ATOM 954 CE1 PHE A 67 5.950 0.141 -9.020 1.00 0.00 C ATOM 955 CE2 PHE A 67 7.821 -1.088 -8.182 1.00 0.00 C ATOM 956 CZ PHE A 67 7.237 -0.334 -9.180 1.00 0.00 C ATOM 0 H PHE A 67 2.177 -0.933 -5.346 1.00 0.00 H new ATOM 0 HA PHE A 67 4.047 -2.773 -6.666 1.00 0.00 H new ATOM 0 HB2 PHE A 67 4.727 -0.271 -5.148 1.00 0.00 H new ATOM 0 HB3 PHE A 67 5.728 -1.684 -4.883 1.00 0.00 H new ATOM 0 HD1 PHE A 67 4.242 0.229 -7.744 1.00 0.00 H new ATOM 0 HD2 PHE A 67 7.577 -1.963 -6.251 1.00 0.00 H new ATOM 0 HE1 PHE A 67 5.492 0.734 -9.798 1.00 0.00 H new ATOM 0 HE2 PHE A 67 8.829 -1.457 -8.304 1.00 0.00 H new ATOM 0 HZ PHE A 67 7.786 -0.116 -10.084 1.00 0.00 H new ATOM 966 N PHE A 68 4.346 -4.047 -4.458 1.00 0.00 N ATOM 967 CA PHE A 68 4.202 -4.948 -3.320 1.00 0.00 C ATOM 968 C PHE A 68 5.542 -5.161 -2.622 1.00 0.00 C ATOM 969 O PHE A 68 6.390 -5.917 -3.098 1.00 0.00 O ATOM 970 CB PHE A 68 3.633 -6.293 -3.776 1.00 0.00 C ATOM 971 CG PHE A 68 2.131 -6.337 -3.781 1.00 0.00 C ATOM 972 CD1 PHE A 68 1.418 -6.253 -2.596 1.00 0.00 C ATOM 973 CD2 PHE A 68 1.433 -6.464 -4.971 1.00 0.00 C ATOM 974 CE1 PHE A 68 0.037 -6.293 -2.597 1.00 0.00 C ATOM 975 CE2 PHE A 68 0.051 -6.505 -4.979 1.00 0.00 C ATOM 976 CZ PHE A 68 -0.647 -6.420 -3.790 1.00 0.00 C ATOM 0 H PHE A 68 5.064 -4.324 -5.127 1.00 0.00 H new ATOM 0 HA PHE A 68 3.512 -4.490 -2.612 1.00 0.00 H new ATOM 0 HB2 PHE A 68 3.998 -6.512 -4.779 1.00 0.00 H new ATOM 0 HB3 PHE A 68 4.010 -7.079 -3.121 1.00 0.00 H new ATOM 0 HD1 PHE A 68 1.948 -6.155 -1.660 1.00 0.00 H new ATOM 0 HD2 PHE A 68 1.975 -6.532 -5.903 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -0.507 -6.225 -1.666 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -0.482 -6.603 -5.913 1.00 0.00 H new ATOM 0 HZ PHE A 68 -1.726 -6.453 -3.793 1.00 0.00 H new ATOM 986 N VAL A 69 5.727 -4.487 -1.491 1.00 0.00 N ATOM 987 CA VAL A 69 6.963 -4.602 -0.727 1.00 0.00 C ATOM 988 C VAL A 69 6.697 -5.156 0.668 1.00 0.00 C ATOM 989 O VAL A 69 6.219 -4.442 1.549 1.00 0.00 O ATOM 990 CB VAL A 69 7.673 -3.241 -0.600 1.00 0.00 C ATOM 991 CG1 VAL A 69 8.969 -3.385 0.184 1.00 0.00 C ATOM 992 CG2 VAL A 69 7.936 -2.647 -1.975 1.00 0.00 C ATOM 0 H VAL A 69 5.037 -3.856 -1.084 1.00 0.00 H new ATOM 0 HA VAL A 69 7.609 -5.291 -1.271 1.00 0.00 H new ATOM 0 HB VAL A 69 7.020 -2.560 -0.054 1.00 0.00 H new ATOM 0 HG11 VAL A 69 9.456 -2.413 0.263 1.00 0.00 H new ATOM 0 HG12 VAL A 69 8.750 -3.764 1.182 1.00 0.00 H new ATOM 0 HG13 VAL A 69 9.630 -4.082 -0.331 1.00 0.00 H new ATOM 0 HG21 VAL A 69 8.438 -1.686 -1.866 1.00 0.00 H new ATOM 0 HG22 VAL A 69 8.569 -3.324 -2.549 1.00 0.00 H new ATOM 0 HG23 VAL A 69 6.990 -2.505 -2.497 1.00 0.00 H new ATOM 1002 N GLU A 70 7.010 -6.433 0.862 1.00 0.00 N ATOM 1003 CA GLU A 70 6.804 -7.083 2.151 1.00 0.00 C ATOM 1004 C GLU A 70 5.321 -7.123 2.509 1.00 0.00 C ATOM 1005 O GLU A 70 4.948 -6.961 3.670 1.00 0.00 O ATOM 1006 CB GLU A 70 7.585 -6.354 3.245 1.00 0.00 C ATOM 1007 CG GLU A 70 9.084 -6.312 2.998 1.00 0.00 C ATOM 1008 CD GLU A 70 9.879 -6.093 4.271 1.00 0.00 C ATOM 1009 OE1 GLU A 70 9.476 -6.632 5.323 1.00 0.00 O ATOM 1010 OE2 GLU A 70 10.905 -5.383 4.214 1.00 0.00 O ATOM 0 H GLU A 70 7.407 -7.038 0.143 1.00 0.00 H new ATOM 0 HA GLU A 70 7.169 -8.107 2.075 1.00 0.00 H new ATOM 0 HB2 GLU A 70 7.210 -5.334 3.329 1.00 0.00 H new ATOM 0 HB3 GLU A 70 7.396 -6.842 4.201 1.00 0.00 H new ATOM 0 HG2 GLU A 70 9.398 -7.247 2.534 1.00 0.00 H new ATOM 0 HG3 GLU A 70 9.310 -5.514 2.291 1.00 0.00 H new ATOM 1017 N GLY A 71 4.480 -7.338 1.502 1.00 0.00 N ATOM 1018 CA GLY A 71 3.048 -7.394 1.730 1.00 0.00 C ATOM 1019 C GLY A 71 2.394 -6.030 1.645 1.00 0.00 C ATOM 1020 O GLY A 71 1.243 -5.913 1.225 1.00 0.00 O ATOM 0 H GLY A 71 4.765 -7.474 0.532 1.00 0.00 H new ATOM 0 HA2 GLY A 71 2.592 -8.058 0.996 1.00 0.00 H new ATOM 0 HA3 GLY A 71 2.856 -7.825 2.713 1.00 0.00 H new ATOM 1024 N GLU A 72 3.128 -4.997 2.045 1.00 0.00 N ATOM 1025 CA GLU A 72 2.610 -3.634 2.014 1.00 0.00 C ATOM 1026 C GLU A 72 2.702 -3.049 0.607 1.00 0.00 C ATOM 1027 O GLU A 72 3.525 -3.478 -0.203 1.00 0.00 O ATOM 1028 CB GLU A 72 3.378 -2.750 2.998 1.00 0.00 C ATOM 1029 CG GLU A 72 2.659 -1.456 3.343 1.00 0.00 C ATOM 1030 CD GLU A 72 1.368 -1.691 4.103 1.00 0.00 C ATOM 1031 OE1 GLU A 72 0.364 -2.071 3.464 1.00 0.00 O ATOM 1032 OE2 GLU A 72 1.362 -1.496 5.336 1.00 0.00 O ATOM 0 H GLU A 72 4.083 -5.078 2.394 1.00 0.00 H new ATOM 0 HA GLU A 72 1.561 -3.664 2.308 1.00 0.00 H new ATOM 0 HB2 GLU A 72 3.557 -3.312 3.915 1.00 0.00 H new ATOM 0 HB3 GLU A 72 4.354 -2.512 2.574 1.00 0.00 H new ATOM 0 HG2 GLU A 72 3.318 -0.826 3.940 1.00 0.00 H new ATOM 0 HG3 GLU A 72 2.442 -0.910 2.425 1.00 0.00 H new ATOM 1039 N LEU A 73 1.853 -2.068 0.324 1.00 0.00 N ATOM 1040 CA LEU A 73 1.838 -1.423 -0.984 1.00 0.00 C ATOM 1041 C LEU A 73 2.657 -0.136 -0.967 1.00 0.00 C ATOM 1042 O LEU A 73 2.989 0.386 0.097 1.00 0.00 O ATOM 1043 CB LEU A 73 0.400 -1.119 -1.408 1.00 0.00 C ATOM 1044 CG LEU A 73 -0.309 -2.212 -2.208 1.00 0.00 C ATOM 1045 CD1 LEU A 73 -1.798 -2.220 -1.898 1.00 0.00 C ATOM 1046 CD2 LEU A 73 -0.075 -2.019 -3.699 1.00 0.00 C ATOM 0 H LEU A 73 1.166 -1.702 0.983 1.00 0.00 H new ATOM 0 HA LEU A 73 2.286 -2.108 -1.704 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -0.186 -0.914 -0.512 1.00 0.00 H new ATOM 0 HB3 LEU A 73 0.403 -0.205 -2.003 1.00 0.00 H new ATOM 0 HG LEU A 73 0.108 -3.176 -1.917 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -2.286 -3.004 -2.477 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -1.947 -2.407 -0.835 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -2.229 -1.254 -2.160 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -0.587 -2.806 -4.253 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -0.464 -1.048 -4.006 1.00 0.00 H new ATOM 0 HD23 LEU A 73 0.994 -2.065 -3.908 1.00 0.00 H new ATOM 1058 N TYR A 74 2.979 0.370 -2.152 1.00 0.00 N ATOM 1059 CA TYR A 74 3.760 1.595 -2.274 1.00 0.00 C ATOM 1060 C TYR A 74 3.691 2.146 -3.695 1.00 0.00 C ATOM 1061 O TYR A 74 3.385 1.420 -4.641 1.00 0.00 O ATOM 1062 CB TYR A 74 5.216 1.337 -1.884 1.00 0.00 C ATOM 1063 CG TYR A 74 5.421 1.141 -0.399 1.00 0.00 C ATOM 1064 CD1 TYR A 74 5.500 2.229 0.461 1.00 0.00 C ATOM 1065 CD2 TYR A 74 5.533 -0.133 0.144 1.00 0.00 C ATOM 1066 CE1 TYR A 74 5.687 2.054 1.819 1.00 0.00 C ATOM 1067 CE2 TYR A 74 5.719 -0.318 1.500 1.00 0.00 C ATOM 1068 CZ TYR A 74 5.796 0.779 2.333 1.00 0.00 C ATOM 1069 OH TYR A 74 5.981 0.601 3.685 1.00 0.00 O ATOM 0 H TYR A 74 2.711 -0.049 -3.042 1.00 0.00 H new ATOM 0 HA TYR A 74 3.336 2.336 -1.596 1.00 0.00 H new ATOM 0 HB2 TYR A 74 5.573 0.452 -2.411 1.00 0.00 H new ATOM 0 HB3 TYR A 74 5.827 2.175 -2.219 1.00 0.00 H new ATOM 0 HD1 TYR A 74 5.414 3.229 0.062 1.00 0.00 H new ATOM 0 HD2 TYR A 74 5.474 -0.994 -0.506 1.00 0.00 H new ATOM 0 HE1 TYR A 74 5.747 2.911 2.474 1.00 0.00 H new ATOM 0 HE2 TYR A 74 5.804 -1.315 1.906 1.00 0.00 H new ATOM 0 HH TYR A 74 6.037 -0.357 3.884 1.00 0.00 H new ATOM 1079 N CYS A 75 3.979 3.436 -3.837 1.00 0.00 N ATOM 1080 CA CYS A 75 3.951 4.087 -5.141 1.00 0.00 C ATOM 1081 C CYS A 75 5.224 3.786 -5.926 1.00 0.00 C ATOM 1082 O CYS A 75 6.195 3.266 -5.378 1.00 0.00 O ATOM 1083 CB CYS A 75 3.786 5.599 -4.975 1.00 0.00 C ATOM 1084 SG CYS A 75 5.115 6.391 -4.014 1.00 0.00 S ATOM 0 H CYS A 75 4.234 4.051 -3.064 1.00 0.00 H new ATOM 0 HA CYS A 75 3.100 3.694 -5.698 1.00 0.00 H new ATOM 0 HB2 CYS A 75 3.742 6.059 -5.962 1.00 0.00 H new ATOM 0 HB3 CYS A 75 2.832 5.798 -4.488 1.00 0.00 H new ATOM 0 HG CYS A 75 4.594 7.117 -3.069 1.00 0.00 H new ATOM 1089 N GLU A 76 5.210 4.117 -7.214 1.00 0.00 N ATOM 1090 CA GLU A 76 6.364 3.881 -8.075 1.00 0.00 C ATOM 1091 C GLU A 76 7.620 4.518 -7.487 1.00 0.00 C ATOM 1092 O GLU A 76 8.719 3.975 -7.606 1.00 0.00 O ATOM 1093 CB GLU A 76 6.104 4.438 -9.476 1.00 0.00 C ATOM 1094 CG GLU A 76 6.967 3.801 -10.553 1.00 0.00 C ATOM 1095 CD GLU A 76 6.461 4.092 -11.953 1.00 0.00 C ATOM 1096 OE1 GLU A 76 5.281 3.789 -12.231 1.00 0.00 O ATOM 1097 OE2 GLU A 76 7.243 4.621 -12.769 1.00 0.00 O ATOM 0 H GLU A 76 4.414 4.549 -7.683 1.00 0.00 H new ATOM 0 HA GLU A 76 6.521 2.805 -8.143 1.00 0.00 H new ATOM 0 HB2 GLU A 76 5.054 4.289 -9.728 1.00 0.00 H new ATOM 0 HB3 GLU A 76 6.281 5.514 -9.469 1.00 0.00 H new ATOM 0 HG2 GLU A 76 7.990 4.166 -10.457 1.00 0.00 H new ATOM 0 HG3 GLU A 76 6.997 2.722 -10.398 1.00 0.00 H new ATOM 1104 N THR A 77 7.450 5.673 -6.852 1.00 0.00 N ATOM 1105 CA THR A 77 8.568 6.385 -6.248 1.00 0.00 C ATOM 1106 C THR A 77 9.134 5.614 -5.061 1.00 0.00 C ATOM 1107 O THR A 77 10.234 5.065 -5.132 1.00 0.00 O ATOM 1108 CB THR A 77 8.151 7.793 -5.780 1.00 0.00 C ATOM 1109 OG1 THR A 77 7.672 8.557 -6.892 1.00 0.00 O ATOM 1110 CG2 THR A 77 9.321 8.515 -5.129 1.00 0.00 C ATOM 0 H THR A 77 6.547 6.135 -6.743 1.00 0.00 H new ATOM 0 HA THR A 77 9.335 6.478 -7.016 1.00 0.00 H new ATOM 0 HB THR A 77 7.355 7.686 -5.043 1.00 0.00 H new ATOM 0 HG1 THR A 77 7.407 9.450 -6.586 1.00 0.00 H new ATOM 0 HG21 THR A 77 9.003 9.506 -4.807 1.00 0.00 H new ATOM 0 HG22 THR A 77 9.665 7.946 -4.265 1.00 0.00 H new ATOM 0 HG23 THR A 77 10.135 8.611 -5.848 1.00 0.00 H new ATOM 1118 N HIS A 78 8.375 5.576 -3.970 1.00 0.00 N ATOM 1119 CA HIS A 78 8.801 4.870 -2.767 1.00 0.00 C ATOM 1120 C HIS A 78 9.106 3.407 -3.075 1.00 0.00 C ATOM 1121 O HIS A 78 10.188 2.910 -2.766 1.00 0.00 O ATOM 1122 CB HIS A 78 7.723 4.962 -1.687 1.00 0.00 C ATOM 1123 CG HIS A 78 7.695 6.283 -0.980 1.00 0.00 C ATOM 1124 ND1 HIS A 78 8.692 7.013 -0.428 1.00 0.00 N flip ATOM 1125 CD2 HIS A 78 6.536 7.001 -0.775 1.00 0.00 C flip ATOM 1126 CE1 HIS A 78 8.124 8.148 0.094 1.00 0.00 C flip ATOM 1127 NE2 HIS A 78 6.822 8.118 -0.129 1.00 0.00 N flip ATOM 0 H HIS A 78 7.463 6.026 -3.895 1.00 0.00 H new ATOM 0 HA HIS A 78 9.712 5.344 -2.401 1.00 0.00 H new ATOM 0 HB2 HIS A 78 6.749 4.781 -2.141 1.00 0.00 H new ATOM 0 HB3 HIS A 78 7.885 4.171 -0.955 1.00 0.00 H new ATOM 0 HD1 HIS A 78 9.681 6.766 -0.404 1.00 0.00 H new ATOM 0 HD2 HIS A 78 5.549 6.698 -1.093 1.00 0.00 H new ATOM 0 HE1 HIS A 78 8.655 8.938 0.604 1.00 0.00 H new ATOM 1135 N ALA A 79 8.143 2.723 -3.684 1.00 0.00 N ATOM 1136 CA ALA A 79 8.309 1.317 -4.034 1.00 0.00 C ATOM 1137 C ALA A 79 9.662 1.072 -4.694 1.00 0.00 C ATOM 1138 O ALA A 79 10.434 0.223 -4.250 1.00 0.00 O ATOM 1139 CB ALA A 79 7.182 0.866 -4.952 1.00 0.00 C ATOM 0 H ALA A 79 7.240 3.119 -3.945 1.00 0.00 H new ATOM 0 HA ALA A 79 8.271 0.732 -3.115 1.00 0.00 H new ATOM 0 HB1 ALA A 79 7.318 -0.185 -5.206 1.00 0.00 H new ATOM 0 HB2 ALA A 79 6.226 0.996 -4.445 1.00 0.00 H new ATOM 0 HB3 ALA A 79 7.194 1.464 -5.863 1.00 0.00 H new ATOM 1145 N ARG A 80 9.941 1.820 -5.756 1.00 0.00 N ATOM 1146 CA ARG A 80 11.200 1.682 -6.478 1.00 0.00 C ATOM 1147 C ARG A 80 12.383 1.689 -5.514 1.00 0.00 C ATOM 1148 O ARG A 80 13.316 0.900 -5.655 1.00 0.00 O ATOM 1149 CB ARG A 80 11.353 2.811 -7.499 1.00 0.00 C ATOM 1150 CG ARG A 80 10.796 2.470 -8.872 1.00 0.00 C ATOM 1151 CD ARG A 80 11.221 3.492 -9.915 1.00 0.00 C ATOM 1152 NE ARG A 80 10.415 3.401 -11.129 1.00 0.00 N ATOM 1153 CZ ARG A 80 10.475 2.380 -11.977 1.00 0.00 C ATOM 1154 NH1 ARG A 80 11.298 1.368 -11.743 1.00 0.00 N ATOM 1155 NH2 ARG A 80 9.709 2.370 -13.061 1.00 0.00 N ATOM 0 H ARG A 80 9.312 2.528 -6.136 1.00 0.00 H new ATOM 0 HA ARG A 80 11.187 0.727 -7.002 1.00 0.00 H new ATOM 0 HB2 ARG A 80 10.849 3.701 -7.122 1.00 0.00 H new ATOM 0 HB3 ARG A 80 12.410 3.061 -7.597 1.00 0.00 H new ATOM 0 HG2 ARG A 80 11.140 1.480 -9.170 1.00 0.00 H new ATOM 0 HG3 ARG A 80 9.708 2.428 -8.824 1.00 0.00 H new ATOM 0 HD2 ARG A 80 11.134 4.495 -9.497 1.00 0.00 H new ATOM 0 HD3 ARG A 80 12.271 3.340 -10.165 1.00 0.00 H new ATOM 0 HE ARG A 80 9.770 4.163 -11.338 1.00 0.00 H new ATOM 0 HH11 ARG A 80 11.887 1.372 -10.910 1.00 0.00 H new ATOM 0 HH12 ARG A 80 11.342 0.585 -12.396 1.00 0.00 H new ATOM 0 HH21 ARG A 80 9.074 3.147 -13.244 1.00 0.00 H new ATOM 0 HH22 ARG A 80 9.756 1.586 -13.711 1.00 0.00 H new ATOM 1169 N ALA A 81 12.337 2.588 -4.536 1.00 0.00 N ATOM 1170 CA ALA A 81 13.403 2.697 -3.548 1.00 0.00 C ATOM 1171 C ALA A 81 13.528 1.416 -2.731 1.00 0.00 C ATOM 1172 O ALA A 81 14.609 1.080 -2.246 1.00 0.00 O ATOM 1173 CB ALA A 81 13.155 3.887 -2.633 1.00 0.00 C ATOM 0 H ALA A 81 11.573 3.251 -4.407 1.00 0.00 H new ATOM 0 HA ALA A 81 14.342 2.851 -4.079 1.00 0.00 H new ATOM 0 HB1 ALA A 81 13.959 3.956 -1.900 1.00 0.00 H new ATOM 0 HB2 ALA A 81 13.124 4.801 -3.226 1.00 0.00 H new ATOM 0 HB3 ALA A 81 12.204 3.757 -2.117 1.00 0.00 H new ATOM 1179 N ARG A 82 12.416 0.704 -2.581 1.00 0.00 N ATOM 1180 CA ARG A 82 12.401 -0.539 -1.820 1.00 0.00 C ATOM 1181 C ARG A 82 12.817 -1.717 -2.696 1.00 0.00 C ATOM 1182 O ARG A 82 13.846 -2.351 -2.457 1.00 0.00 O ATOM 1183 CB ARG A 82 11.009 -0.790 -1.238 1.00 0.00 C ATOM 1184 CG ARG A 82 10.474 0.372 -0.417 1.00 0.00 C ATOM 1185 CD ARG A 82 8.969 0.270 -0.221 1.00 0.00 C ATOM 1186 NE ARG A 82 8.458 1.324 0.651 1.00 0.00 N ATOM 1187 CZ ARG A 82 8.706 1.384 1.955 1.00 0.00 C ATOM 1188 NH1 ARG A 82 9.455 0.456 2.534 1.00 0.00 N ATOM 1189 NH2 ARG A 82 8.205 2.375 2.681 1.00 0.00 N ATOM 0 H ARG A 82 11.513 0.967 -2.977 1.00 0.00 H new ATOM 0 HA ARG A 82 13.117 -0.444 -1.003 1.00 0.00 H new ATOM 0 HB2 ARG A 82 10.316 -0.998 -2.053 1.00 0.00 H new ATOM 0 HB3 ARG A 82 11.041 -1.682 -0.612 1.00 0.00 H new ATOM 0 HG2 ARG A 82 10.968 0.390 0.554 1.00 0.00 H new ATOM 0 HG3 ARG A 82 10.714 1.312 -0.915 1.00 0.00 H new ATOM 0 HD2 ARG A 82 8.473 0.328 -1.190 1.00 0.00 H new ATOM 0 HD3 ARG A 82 8.724 -0.703 0.205 1.00 0.00 H new ATOM 0 HE ARG A 82 7.879 2.054 0.236 1.00 0.00 H new ATOM 0 HH11 ARG A 82 9.843 -0.306 1.978 1.00 0.00 H new ATOM 0 HH12 ARG A 82 9.644 0.505 3.535 1.00 0.00 H new ATOM 0 HH21 ARG A 82 7.629 3.091 2.238 1.00 0.00 H new ATOM 0 HH22 ARG A 82 8.396 2.421 3.682 1.00 0.00 H new