USER MOD reduce.3.24.130724 H: found=0, std=0, add=585, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 587 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 Single : A 23 LYS NZ :NH3+ 151:sc= 0.266 (180deg=-0.33) USER MOD Single : A 25 LYS NZ :NH3+ -163:sc= 0.828 (180deg=0.322) USER MOD Single : A 29 GLN :FLIP amide:sc= -0.679 F(o=-3.5!,f=-0.68) USER MOD Single : A 31 SER OG : rot -36:sc= 0.487 USER MOD Single : A 32 SER OG : rot 160:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= 0.381 K(o=0.38,f=-5.2!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 MET CE :methyl -153:sc= -1.53 (180deg=-2.97!) USER MOD Single : A 41 THR OG1 : rot 30:sc= 0.633 USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.0035 USER MOD Single : A 43 HIS : no HD1:sc= -0.409 X(o=-0.41,f=0.089) USER MOD Single : A 45 LYS NZ :NH3+ 173:sc= 0.844 (180deg=0.72) USER MOD Single : A 46 LYS NZ :NH3+ -174:sc= -0.492 (180deg=-0.574) USER MOD Single : A 48 LYS NZ :NH3+ -162:sc= 1.03 (180deg=0.257) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 CYS SG : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.036 K(o=-0.036,f=-1.3!) USER MOD Single : A 55 GLN :FLIP amide:sc= -0.264 F(o=-3.2!,f=-0.26) USER MOD Single : A 59 MET CE :methyl -174:sc= -5.69! (180deg=-5.8!) USER MOD Single : A 60 ASN :FLIP amide:sc= -0.184 F(o=-2.8!,f=-0.18) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 69 GLN :FLIP amide:sc= 0 F(o=-1.3,f=0) USER MOD Single : A 74 ASN : amide:sc= -0.356 K(o=-0.36,f=-3.9!) USER MOD Single : A 75 HIS : no HE2:sc= 0.00212 K(o=0.0021,f=-0.84) USER MOD Single : A 76 THR OG1 : rot -95:sc= -3.9! USER MOD Single : A 78 LYS NZ :NH3+ 173:sc= 1.19 (180deg=1.06) USER MOD Single : A 82 MET CE :methyl 149:sc= -0.412 (180deg=-3.92!) USER MOD Single : A 91 TYR OH : rot -67:sc= 0.0348 USER MOD Single : A 92 GLN :FLIP amide:sc= -1.07 F(o=-1.6!,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 311 N ILE A 22 -7.911 6.821 9.639 1.00 0.00 N ATOM 312 CA ILE A 22 -8.871 6.367 8.679 1.00 0.00 C ATOM 313 C ILE A 22 -8.519 4.971 8.220 1.00 0.00 C ATOM 314 O ILE A 22 -7.354 4.578 8.225 1.00 0.00 O ATOM 315 CB ILE A 22 -8.938 7.291 7.453 1.00 0.00 C ATOM 316 CG1 ILE A 22 -7.550 7.504 6.861 1.00 0.00 C ATOM 317 CG2 ILE A 22 -9.585 8.621 7.812 1.00 0.00 C ATOM 318 CD1 ILE A 22 -7.562 7.582 5.361 1.00 0.00 C ATOM 0 HA ILE A 22 -9.845 6.373 9.167 1.00 0.00 H new ATOM 0 HB ILE A 22 -9.558 6.808 6.697 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.125 8.423 7.265 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.898 6.688 7.173 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -9.621 9.258 6.928 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -10.598 8.447 8.175 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -9.000 9.112 8.590 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.546 7.734 4.996 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.959 6.653 4.952 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -8.190 8.415 5.045 1.00 0.00 H new ATOM 330 N LYS A 23 -9.508 4.215 7.820 1.00 0.00 N ATOM 331 CA LYS A 23 -9.272 2.868 7.354 1.00 0.00 C ATOM 332 C LYS A 23 -9.413 2.800 5.853 1.00 0.00 C ATOM 333 O LYS A 23 -10.244 3.471 5.280 1.00 0.00 O ATOM 334 CB LYS A 23 -10.196 1.848 8.073 1.00 0.00 C ATOM 335 CG LYS A 23 -11.704 2.164 8.054 1.00 0.00 C ATOM 336 CD LYS A 23 -12.330 1.928 6.684 1.00 0.00 C ATOM 337 CE LYS A 23 -13.850 1.949 6.738 1.00 0.00 C ATOM 338 NZ LYS A 23 -14.391 3.212 7.316 1.00 0.00 N ATOM 0 H LYS A 23 -10.485 4.506 7.806 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.248 2.591 7.605 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.045 0.869 7.618 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.876 1.769 9.112 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -12.212 1.545 8.794 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.859 3.202 8.347 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -11.982 2.693 5.990 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.995 0.967 6.293 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.246 1.817 5.731 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.199 1.104 7.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.328 3.406 6.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -14.475 3.114 8.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -13.748 3.999 7.094 1.00 0.00 H new ATOM 352 N LEU A 24 -8.564 2.036 5.215 1.00 0.00 N ATOM 353 CA LEU A 24 -8.612 1.874 3.772 1.00 0.00 C ATOM 354 C LEU A 24 -8.439 0.408 3.407 1.00 0.00 C ATOM 355 O LEU A 24 -8.274 -0.450 4.287 1.00 0.00 O ATOM 356 CB LEU A 24 -7.541 2.717 3.062 1.00 0.00 C ATOM 357 CG LEU A 24 -7.428 4.178 3.483 1.00 0.00 C ATOM 358 CD1 LEU A 24 -6.595 4.309 4.744 1.00 0.00 C ATOM 359 CD2 LEU A 24 -6.832 5.000 2.369 1.00 0.00 C ATOM 0 H LEU A 24 -7.821 1.508 5.672 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.587 2.225 3.435 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.573 2.241 3.221 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -7.739 2.686 1.991 1.00 0.00 H new ATOM 0 HG LEU A 24 -8.429 4.554 3.695 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.527 5.359 5.027 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.064 3.745 5.550 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.595 3.917 4.562 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.758 6.041 2.684 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.838 4.622 2.129 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.468 4.933 1.487 1.00 0.00 H new ATOM 371 N LYS A 25 -8.440 0.118 2.117 1.00 0.00 N ATOM 372 CA LYS A 25 -8.343 -1.242 1.641 1.00 0.00 C ATOM 373 C LYS A 25 -7.607 -1.279 0.315 1.00 0.00 C ATOM 374 O LYS A 25 -7.744 -0.382 -0.510 1.00 0.00 O ATOM 375 CB LYS A 25 -9.748 -1.867 1.513 1.00 0.00 C ATOM 376 CG LYS A 25 -9.762 -3.291 0.959 1.00 0.00 C ATOM 377 CD LYS A 25 -9.997 -3.313 -0.540 1.00 0.00 C ATOM 378 CE LYS A 25 -11.447 -3.019 -0.876 1.00 0.00 C ATOM 379 NZ LYS A 25 -12.343 -4.134 -0.473 1.00 0.00 N ATOM 0 H LYS A 25 -8.508 0.818 1.378 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.777 -1.831 2.362 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.222 -1.868 2.495 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -10.356 -1.234 0.867 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.813 -3.778 1.185 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.542 -3.867 1.457 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.354 -2.577 -1.022 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.720 -4.289 -0.939 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.758 -2.103 -0.374 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.544 -2.844 -1.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.256 -4.039 -0.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.905 -5.042 -0.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.495 -4.103 0.555 1.00 0.00 H new ATOM 393 N VAL A 26 -6.824 -2.316 0.098 1.00 0.00 N ATOM 394 CA VAL A 26 -6.071 -2.437 -1.141 1.00 0.00 C ATOM 395 C VAL A 26 -6.173 -3.857 -1.666 1.00 0.00 C ATOM 396 O VAL A 26 -6.169 -4.817 -0.889 1.00 0.00 O ATOM 397 CB VAL A 26 -4.575 -2.037 -0.973 1.00 0.00 C ATOM 398 CG1 VAL A 26 -4.441 -0.767 -0.165 1.00 0.00 C ATOM 399 CG2 VAL A 26 -3.778 -3.143 -0.335 1.00 0.00 C ATOM 0 H VAL A 26 -6.691 -3.084 0.756 1.00 0.00 H new ATOM 0 HA VAL A 26 -6.509 -1.742 -1.857 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.174 -1.860 -1.971 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.387 -0.510 -0.063 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.964 0.044 -0.672 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.875 -0.917 0.823 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.739 -2.830 -0.233 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.188 -3.366 0.650 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.829 -4.035 -0.959 1.00 0.00 H new ATOM 409 N ILE A 27 -6.311 -3.994 -2.973 1.00 0.00 N ATOM 410 CA ILE A 27 -6.447 -5.300 -3.603 1.00 0.00 C ATOM 411 C ILE A 27 -5.330 -5.518 -4.604 1.00 0.00 C ATOM 412 O ILE A 27 -4.895 -4.587 -5.275 1.00 0.00 O ATOM 413 CB ILE A 27 -7.800 -5.396 -4.340 1.00 0.00 C ATOM 414 CG1 ILE A 27 -8.923 -5.004 -3.396 1.00 0.00 C ATOM 415 CG2 ILE A 27 -8.028 -6.805 -4.885 1.00 0.00 C ATOM 416 CD1 ILE A 27 -10.225 -4.697 -4.092 1.00 0.00 C ATOM 0 H ILE A 27 -6.332 -3.210 -3.626 1.00 0.00 H new ATOM 0 HA ILE A 27 -6.396 -6.062 -2.825 1.00 0.00 H new ATOM 0 HB ILE A 27 -7.786 -4.710 -5.187 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -9.085 -5.813 -2.683 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -8.614 -4.130 -2.822 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -8.988 -6.845 -5.399 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -7.231 -7.058 -5.584 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -8.028 -7.518 -4.061 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -10.978 -4.425 -3.352 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -10.081 -3.868 -4.784 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -10.559 -5.576 -4.643 1.00 0.00 H new ATOM 428 N GLY A 28 -4.860 -6.741 -4.713 1.00 0.00 N ATOM 429 CA GLY A 28 -3.811 -7.033 -5.653 1.00 0.00 C ATOM 430 C GLY A 28 -4.228 -8.053 -6.675 1.00 0.00 C ATOM 431 O GLY A 28 -5.342 -8.578 -6.623 1.00 0.00 O ATOM 0 H GLY A 28 -5.186 -7.539 -4.167 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.514 -6.115 -6.160 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.936 -7.398 -5.115 1.00 0.00 H new ATOM 435 N GLN A 29 -3.332 -8.358 -7.603 1.00 0.00 N ATOM 436 CA GLN A 29 -3.597 -9.340 -8.665 1.00 0.00 C ATOM 437 C GLN A 29 -3.727 -10.744 -8.067 1.00 0.00 C ATOM 438 O GLN A 29 -4.117 -11.700 -8.737 1.00 0.00 O ATOM 439 CB GLN A 29 -2.463 -9.313 -9.714 1.00 0.00 C ATOM 440 CG GLN A 29 -1.268 -10.225 -9.399 1.00 0.00 C ATOM 441 CD GLN A 29 -0.539 -9.877 -8.105 1.00 0.00 C ATOM 442 OE1 GLN A 29 -0.458 -8.604 -7.777 1.00 0.00 O flip ATOM 443 NE2 GLN A 29 -0.027 -10.752 -7.424 1.00 0.00 N flip ATOM 0 H GLN A 29 -2.403 -7.939 -7.648 1.00 0.00 H new ATOM 0 HA GLN A 29 -4.535 -9.078 -9.155 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.876 -9.600 -10.681 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -2.103 -8.289 -9.813 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -1.618 -11.256 -9.340 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -0.560 -10.176 -10.226 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -0.107 -11.729 -7.705 1.00 0.00 H new ATOM 0 HE22 GLN A 29 0.481 -10.505 -6.574 1.00 0.00 H new ATOM 452 N ASP A 30 -3.388 -10.853 -6.795 1.00 0.00 N ATOM 453 CA ASP A 30 -3.452 -12.105 -6.072 1.00 0.00 C ATOM 454 C ASP A 30 -4.880 -12.348 -5.573 1.00 0.00 C ATOM 455 O ASP A 30 -5.156 -13.326 -4.889 1.00 0.00 O ATOM 456 CB ASP A 30 -2.471 -12.052 -4.887 1.00 0.00 C ATOM 457 CG ASP A 30 -2.268 -13.405 -4.214 1.00 0.00 C ATOM 458 OD1 ASP A 30 -1.668 -14.300 -4.841 1.00 0.00 O ATOM 459 OD2 ASP A 30 -2.698 -13.574 -3.047 1.00 0.00 O ATOM 0 H ASP A 30 -3.059 -10.068 -6.233 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.174 -12.926 -6.733 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -1.508 -11.680 -5.237 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.840 -11.339 -4.150 1.00 0.00 H new ATOM 464 N SER A 31 -5.797 -11.432 -5.934 1.00 0.00 N ATOM 465 CA SER A 31 -7.204 -11.494 -5.526 1.00 0.00 C ATOM 466 C SER A 31 -7.349 -11.313 -4.014 1.00 0.00 C ATOM 467 O SER A 31 -8.430 -11.490 -3.447 1.00 0.00 O ATOM 468 CB SER A 31 -7.859 -12.812 -5.988 1.00 0.00 C ATOM 469 OG SER A 31 -9.266 -12.787 -5.788 1.00 0.00 O ATOM 0 H SER A 31 -5.577 -10.626 -6.520 1.00 0.00 H new ATOM 0 HA SER A 31 -7.726 -10.671 -6.013 1.00 0.00 H new ATOM 0 HB2 SER A 31 -7.642 -12.978 -7.043 1.00 0.00 H new ATOM 0 HB3 SER A 31 -7.426 -13.648 -5.438 1.00 0.00 H new ATOM 0 HG SER A 31 -9.470 -12.304 -4.960 1.00 0.00 H new ATOM 475 N SER A 32 -6.268 -10.943 -3.364 1.00 0.00 N ATOM 476 CA SER A 32 -6.279 -10.734 -1.943 1.00 0.00 C ATOM 477 C SER A 32 -6.385 -9.247 -1.647 1.00 0.00 C ATOM 478 O SER A 32 -6.180 -8.406 -2.535 1.00 0.00 O ATOM 479 CB SER A 32 -5.010 -11.317 -1.320 1.00 0.00 C ATOM 480 OG SER A 32 -5.084 -11.321 0.094 1.00 0.00 O ATOM 0 H SER A 32 -5.364 -10.781 -3.807 1.00 0.00 H new ATOM 0 HA SER A 32 -7.141 -11.241 -1.508 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.860 -12.334 -1.681 1.00 0.00 H new ATOM 0 HB3 SER A 32 -4.146 -10.735 -1.639 1.00 0.00 H new ATOM 0 HG SER A 32 -4.440 -11.966 0.453 1.00 0.00 H new ATOM 486 N GLU A 33 -6.709 -8.916 -0.415 1.00 0.00 N ATOM 487 CA GLU A 33 -6.834 -7.546 -0.006 1.00 0.00 C ATOM 488 C GLU A 33 -6.510 -7.401 1.464 1.00 0.00 C ATOM 489 O GLU A 33 -6.533 -8.376 2.220 1.00 0.00 O ATOM 490 CB GLU A 33 -8.241 -7.008 -0.291 1.00 0.00 C ATOM 491 CG GLU A 33 -9.358 -7.710 0.461 1.00 0.00 C ATOM 492 CD GLU A 33 -10.689 -6.998 0.319 1.00 0.00 C ATOM 493 OE1 GLU A 33 -11.112 -6.741 -0.828 1.00 0.00 O ATOM 494 OE2 GLU A 33 -11.317 -6.687 1.356 1.00 0.00 O ATOM 0 H GLU A 33 -6.892 -9.593 0.325 1.00 0.00 H new ATOM 0 HA GLU A 33 -6.121 -6.959 -0.585 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -8.266 -5.947 -0.042 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -8.436 -7.089 -1.360 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -9.454 -8.731 0.092 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -9.096 -7.776 1.517 1.00 0.00 H new ATOM 501 N ILE A 34 -6.214 -6.193 1.872 1.00 0.00 N ATOM 502 CA ILE A 34 -5.906 -5.916 3.257 1.00 0.00 C ATOM 503 C ILE A 34 -6.570 -4.618 3.690 1.00 0.00 C ATOM 504 O ILE A 34 -6.714 -3.678 2.892 1.00 0.00 O ATOM 505 CB ILE A 34 -4.372 -5.856 3.516 1.00 0.00 C ATOM 506 CG1 ILE A 34 -4.085 -5.698 5.008 1.00 0.00 C ATOM 507 CG2 ILE A 34 -3.740 -4.722 2.737 1.00 0.00 C ATOM 508 CD1 ILE A 34 -2.715 -6.161 5.414 1.00 0.00 C ATOM 0 H ILE A 34 -6.179 -5.377 1.261 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.300 -6.739 3.853 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.934 -6.794 3.175 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.200 -4.649 5.281 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.830 -6.258 5.573 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.668 -4.699 2.933 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.911 -4.873 1.671 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.186 -3.776 3.045 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.585 -6.017 6.487 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.602 -7.218 5.173 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.962 -5.584 4.877 1.00 0.00 H new ATOM 520 N HIS A 35 -7.031 -4.585 4.932 1.00 0.00 N ATOM 521 CA HIS A 35 -7.652 -3.397 5.500 1.00 0.00 C ATOM 522 C HIS A 35 -6.730 -2.848 6.563 1.00 0.00 C ATOM 523 O HIS A 35 -6.218 -3.601 7.396 1.00 0.00 O ATOM 524 CB HIS A 35 -9.013 -3.724 6.148 1.00 0.00 C ATOM 525 CG HIS A 35 -9.991 -4.432 5.260 1.00 0.00 C ATOM 526 ND1 HIS A 35 -11.155 -5.000 5.725 1.00 0.00 N ATOM 527 CD2 HIS A 35 -9.971 -4.675 3.933 1.00 0.00 C ATOM 528 CE1 HIS A 35 -11.801 -5.559 4.726 1.00 0.00 C ATOM 529 NE2 HIS A 35 -11.105 -5.375 3.625 1.00 0.00 N ATOM 0 H HIS A 35 -6.986 -5.378 5.572 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.820 -2.674 4.702 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.838 -4.339 7.031 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.466 -2.794 6.491 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.200 -4.372 3.240 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -12.744 -6.081 4.797 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -11.368 -5.701 2.695 1.00 0.00 H new ATOM 538 N PHE A 36 -6.505 -1.563 6.558 1.00 0.00 N ATOM 539 CA PHE A 36 -5.604 -0.962 7.528 1.00 0.00 C ATOM 540 C PHE A 36 -6.092 0.383 7.976 1.00 0.00 C ATOM 541 O PHE A 36 -6.904 1.023 7.308 1.00 0.00 O ATOM 542 CB PHE A 36 -4.189 -0.831 6.952 1.00 0.00 C ATOM 543 CG PHE A 36 -4.156 -0.362 5.532 1.00 0.00 C ATOM 544 CD1 PHE A 36 -4.326 0.975 5.219 1.00 0.00 C ATOM 545 CD2 PHE A 36 -3.959 -1.265 4.506 1.00 0.00 C ATOM 546 CE1 PHE A 36 -4.299 1.401 3.912 1.00 0.00 C ATOM 547 CE2 PHE A 36 -3.931 -0.847 3.201 1.00 0.00 C ATOM 548 CZ PHE A 36 -4.101 0.491 2.901 1.00 0.00 C ATOM 0 H PHE A 36 -6.926 -0.907 5.900 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.578 -1.624 8.393 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -3.619 -0.135 7.568 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -3.689 -1.798 7.017 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -4.482 1.693 6.011 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.826 -2.312 4.734 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.433 2.447 3.680 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -3.776 -1.563 2.408 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.078 0.822 1.873 1.00 0.00 H new ATOM 584 N VAL A 38 -4.756 4.082 8.932 1.00 0.00 N ATOM 585 CA VAL A 38 -3.640 4.991 8.853 1.00 0.00 C ATOM 586 C VAL A 38 -4.061 6.371 9.309 1.00 0.00 C ATOM 587 O VAL A 38 -5.226 6.610 9.594 1.00 0.00 O ATOM 588 CB VAL A 38 -3.047 5.067 7.421 1.00 0.00 C ATOM 589 CG1 VAL A 38 -2.621 3.687 6.934 1.00 0.00 C ATOM 590 CG2 VAL A 38 -4.030 5.705 6.453 1.00 0.00 C ATOM 0 HA VAL A 38 -2.861 4.607 9.512 1.00 0.00 H new ATOM 0 HB VAL A 38 -2.160 5.700 7.461 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -2.209 3.767 5.928 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.864 3.282 7.605 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -3.486 3.023 6.920 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -3.587 5.745 5.458 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.944 5.113 6.420 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -4.265 6.716 6.786 1.00 0.00 H new ATOM 600 N LYS A 39 -3.127 7.281 9.372 1.00 0.00 N ATOM 601 CA LYS A 39 -3.425 8.629 9.800 1.00 0.00 C ATOM 602 C LYS A 39 -3.640 9.495 8.578 1.00 0.00 C ATOM 603 O LYS A 39 -3.287 9.094 7.466 1.00 0.00 O ATOM 604 CB LYS A 39 -2.273 9.187 10.636 1.00 0.00 C ATOM 605 CG LYS A 39 -1.860 8.289 11.788 1.00 0.00 C ATOM 606 CD LYS A 39 -0.721 8.893 12.586 1.00 0.00 C ATOM 607 CE LYS A 39 -0.248 7.946 13.676 1.00 0.00 C ATOM 608 NZ LYS A 39 0.831 8.538 14.497 1.00 0.00 N ATOM 0 H LYS A 39 -2.149 7.117 9.133 1.00 0.00 H new ATOM 0 HA LYS A 39 -4.326 8.624 10.414 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.412 9.350 9.988 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -2.562 10.160 11.032 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -2.715 8.120 12.443 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -1.558 7.316 11.401 1.00 0.00 H new ATOM 0 HD2 LYS A 39 0.109 9.127 11.919 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -1.046 9.833 13.033 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -1.089 7.684 14.318 1.00 0.00 H new ATOM 0 HE3 LYS A 39 0.108 7.021 13.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 1.124 7.859 15.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 1.644 8.765 13.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 0.485 9.407 14.951 1.00 0.00 H new ATOM 622 N MET A 40 -4.227 10.675 8.768 1.00 0.00 N ATOM 623 CA MET A 40 -4.431 11.615 7.663 1.00 0.00 C ATOM 624 C MET A 40 -3.112 11.861 6.944 1.00 0.00 C ATOM 625 O MET A 40 -3.041 11.897 5.717 1.00 0.00 O ATOM 626 CB MET A 40 -5.004 12.939 8.184 1.00 0.00 C ATOM 627 CG MET A 40 -5.141 14.052 7.132 1.00 0.00 C ATOM 628 SD MET A 40 -6.585 13.881 6.041 1.00 0.00 S ATOM 629 CE MET A 40 -6.068 12.585 4.913 1.00 0.00 C ATOM 0 H MET A 40 -4.569 11.004 9.671 1.00 0.00 H new ATOM 0 HA MET A 40 -5.144 11.183 6.961 1.00 0.00 H new ATOM 0 HB2 MET A 40 -5.986 12.746 8.616 1.00 0.00 H new ATOM 0 HB3 MET A 40 -4.366 13.300 8.991 1.00 0.00 H new ATOM 0 HG2 MET A 40 -5.199 15.013 7.643 1.00 0.00 H new ATOM 0 HG3 MET A 40 -4.239 14.070 6.520 1.00 0.00 H new ATOM 0 HE1 MET A 40 -6.588 12.702 3.962 1.00 0.00 H new ATOM 0 HE2 MET A 40 -4.992 12.653 4.750 1.00 0.00 H new ATOM 0 HE3 MET A 40 -6.310 11.612 5.341 1.00 0.00 H new ATOM 639 N THR A 41 -2.062 12.017 7.715 1.00 0.00 N ATOM 640 CA THR A 41 -0.755 12.204 7.163 1.00 0.00 C ATOM 641 C THR A 41 0.192 11.123 7.699 1.00 0.00 C ATOM 642 O THR A 41 0.425 11.026 8.906 1.00 0.00 O ATOM 643 CB THR A 41 -0.229 13.610 7.523 1.00 0.00 C ATOM 644 OG1 THR A 41 -0.121 13.736 8.953 1.00 0.00 O ATOM 645 CG2 THR A 41 -1.193 14.671 7.011 1.00 0.00 C ATOM 0 H THR A 41 -2.096 12.017 8.734 1.00 0.00 H new ATOM 0 HA THR A 41 -0.805 12.120 6.077 1.00 0.00 H new ATOM 0 HB THR A 41 0.749 13.747 7.062 1.00 0.00 H new ATOM 0 HG1 THR A 41 0.075 12.859 9.345 1.00 0.00 H new ATOM 0 HG21 THR A 41 -0.815 15.660 7.269 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.284 14.588 5.928 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.171 14.525 7.469 1.00 0.00 H new ATOM 653 N THR A 42 0.716 10.303 6.800 1.00 0.00 N ATOM 654 CA THR A 42 1.632 9.232 7.160 1.00 0.00 C ATOM 655 C THR A 42 2.174 8.587 5.883 1.00 0.00 C ATOM 656 O THR A 42 1.709 8.895 4.786 1.00 0.00 O ATOM 657 CB THR A 42 0.933 8.155 8.043 1.00 0.00 C ATOM 658 OG1 THR A 42 1.906 7.274 8.628 1.00 0.00 O ATOM 659 CG2 THR A 42 -0.048 7.333 7.221 1.00 0.00 C ATOM 0 H THR A 42 0.518 10.362 5.801 1.00 0.00 H new ATOM 0 HA THR A 42 2.450 9.657 7.742 1.00 0.00 H new ATOM 0 HB THR A 42 0.391 8.676 8.832 1.00 0.00 H new ATOM 0 HG1 THR A 42 1.451 6.605 9.181 1.00 0.00 H new ATOM 0 HG21 THR A 42 -0.523 6.588 7.859 1.00 0.00 H new ATOM 0 HG22 THR A 42 -0.810 7.989 6.800 1.00 0.00 H new ATOM 0 HG23 THR A 42 0.485 6.832 6.413 1.00 0.00 H new ATOM 667 N HIS A 43 3.130 7.690 6.011 1.00 0.00 N ATOM 668 CA HIS A 43 3.702 7.026 4.852 1.00 0.00 C ATOM 669 C HIS A 43 3.037 5.676 4.614 1.00 0.00 C ATOM 670 O HIS A 43 2.924 4.854 5.519 1.00 0.00 O ATOM 671 CB HIS A 43 5.205 6.853 5.017 1.00 0.00 C ATOM 672 CG HIS A 43 5.952 8.146 5.017 1.00 0.00 C ATOM 673 ND1 HIS A 43 6.468 8.717 6.153 1.00 0.00 N ATOM 674 CD2 HIS A 43 6.276 8.977 4.001 1.00 0.00 C ATOM 675 CE1 HIS A 43 7.077 9.840 5.839 1.00 0.00 C ATOM 676 NE2 HIS A 43 6.975 10.019 4.541 1.00 0.00 N ATOM 0 H HIS A 43 3.529 7.402 6.905 1.00 0.00 H new ATOM 0 HA HIS A 43 3.519 7.656 3.982 1.00 0.00 H new ATOM 0 HB2 HIS A 43 5.403 6.327 5.951 1.00 0.00 H new ATOM 0 HB3 HIS A 43 5.582 6.224 4.211 1.00 0.00 H new ATOM 0 HD2 HIS A 43 6.029 8.842 2.958 1.00 0.00 H new ATOM 0 HE1 HIS A 43 7.576 10.503 6.531 1.00 0.00 H new ATOM 0 HE2 HIS A 43 7.356 10.809 4.021 1.00 0.00 H new ATOM 685 N LEU A 44 2.613 5.441 3.378 1.00 0.00 N ATOM 686 CA LEU A 44 1.910 4.203 3.004 1.00 0.00 C ATOM 687 C LEU A 44 2.821 2.970 3.058 1.00 0.00 C ATOM 688 O LEU A 44 2.360 1.826 2.945 1.00 0.00 O ATOM 689 CB LEU A 44 1.287 4.342 1.615 1.00 0.00 C ATOM 690 CG LEU A 44 0.282 5.486 1.456 1.00 0.00 C ATOM 691 CD1 LEU A 44 -0.381 5.434 0.094 1.00 0.00 C ATOM 692 CD2 LEU A 44 -0.765 5.453 2.564 1.00 0.00 C ATOM 0 H LEU A 44 2.742 6.094 2.605 1.00 0.00 H new ATOM 0 HA LEU A 44 1.121 4.051 3.740 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.088 4.481 0.889 1.00 0.00 H new ATOM 0 HB3 LEU A 44 0.788 3.406 1.364 1.00 0.00 H new ATOM 0 HG LEU A 44 0.829 6.425 1.536 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -1.091 6.256 0.003 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.378 5.522 -0.684 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.907 4.486 -0.019 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -1.466 6.276 2.427 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.305 4.507 2.527 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -0.274 5.552 3.532 1.00 0.00 H new ATOM 704 N LYS A 45 4.111 3.191 3.223 1.00 0.00 N ATOM 705 CA LYS A 45 5.065 2.101 3.299 1.00 0.00 C ATOM 706 C LYS A 45 4.690 1.136 4.436 1.00 0.00 C ATOM 707 O LYS A 45 4.937 -0.066 4.353 1.00 0.00 O ATOM 708 CB LYS A 45 6.483 2.664 3.487 1.00 0.00 C ATOM 709 CG LYS A 45 7.600 1.641 3.303 1.00 0.00 C ATOM 710 CD LYS A 45 7.924 0.894 4.589 1.00 0.00 C ATOM 711 CE LYS A 45 8.493 1.825 5.648 1.00 0.00 C ATOM 712 NZ LYS A 45 8.876 1.094 6.880 1.00 0.00 N ATOM 0 H LYS A 45 4.524 4.120 3.307 1.00 0.00 H new ATOM 0 HA LYS A 45 5.041 1.536 2.367 1.00 0.00 H new ATOM 0 HB2 LYS A 45 6.634 3.479 2.779 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.561 3.092 4.486 1.00 0.00 H new ATOM 0 HG2 LYS A 45 7.310 0.925 2.534 1.00 0.00 H new ATOM 0 HG3 LYS A 45 8.496 2.147 2.945 1.00 0.00 H new ATOM 0 HD2 LYS A 45 7.022 0.416 4.970 1.00 0.00 H new ATOM 0 HD3 LYS A 45 8.640 0.100 4.379 1.00 0.00 H new ATOM 0 HE2 LYS A 45 9.365 2.341 5.247 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.755 2.589 5.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 9.367 1.741 7.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 8.022 0.721 7.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 9.508 0.306 6.634 1.00 0.00 H new ATOM 726 N LYS A 46 4.056 1.669 5.483 1.00 0.00 N ATOM 727 CA LYS A 46 3.631 0.857 6.621 1.00 0.00 C ATOM 728 C LYS A 46 2.616 -0.211 6.188 1.00 0.00 C ATOM 729 O LYS A 46 2.639 -1.343 6.673 1.00 0.00 O ATOM 730 CB LYS A 46 3.047 1.760 7.740 1.00 0.00 C ATOM 731 CG LYS A 46 1.770 2.519 7.353 1.00 0.00 C ATOM 732 CD LYS A 46 0.499 1.751 7.728 1.00 0.00 C ATOM 733 CE LYS A 46 0.006 2.090 9.137 1.00 0.00 C ATOM 734 NZ LYS A 46 1.010 1.789 10.187 1.00 0.00 N ATOM 0 H LYS A 46 3.827 2.660 5.564 1.00 0.00 H new ATOM 0 HA LYS A 46 4.504 0.340 7.019 1.00 0.00 H new ATOM 0 HB2 LYS A 46 2.835 1.142 8.613 1.00 0.00 H new ATOM 0 HB3 LYS A 46 3.807 2.483 8.038 1.00 0.00 H new ATOM 0 HG2 LYS A 46 1.764 3.490 7.848 1.00 0.00 H new ATOM 0 HG3 LYS A 46 1.774 2.708 6.280 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -0.286 1.979 7.007 1.00 0.00 H new ATOM 0 HD3 LYS A 46 0.692 0.680 7.661 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -0.253 3.148 9.181 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -0.906 1.530 9.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 0.588 1.942 11.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 1.315 0.798 10.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 1.832 2.416 10.071 1.00 0.00 H new ATOM 748 N LEU A 47 1.734 0.143 5.247 1.00 0.00 N ATOM 749 CA LEU A 47 0.721 -0.790 4.779 1.00 0.00 C ATOM 750 C LEU A 47 1.355 -1.836 3.884 1.00 0.00 C ATOM 751 O LEU A 47 0.897 -2.976 3.826 1.00 0.00 O ATOM 752 CB LEU A 47 -0.437 -0.061 4.069 1.00 0.00 C ATOM 753 CG LEU A 47 -0.180 0.426 2.641 1.00 0.00 C ATOM 754 CD1 LEU A 47 -0.579 -0.628 1.621 1.00 0.00 C ATOM 755 CD2 LEU A 47 -0.914 1.721 2.385 1.00 0.00 C ATOM 0 H LEU A 47 1.706 1.061 4.803 1.00 0.00 H new ATOM 0 HA LEU A 47 0.290 -1.293 5.644 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.297 -0.730 4.049 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.717 0.800 4.675 1.00 0.00 H new ATOM 0 HG LEU A 47 0.890 0.606 2.533 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -0.385 -0.254 0.616 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.002 -1.535 1.789 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.640 -0.852 1.726 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -0.720 2.053 1.365 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.984 1.565 2.519 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -0.567 2.480 3.086 1.00 0.00 H new ATOM 767 N LYS A 48 2.421 -1.448 3.176 1.00 0.00 N ATOM 768 CA LYS A 48 3.158 -2.404 2.344 1.00 0.00 C ATOM 769 C LYS A 48 3.690 -3.534 3.206 1.00 0.00 C ATOM 770 O LYS A 48 3.475 -4.715 2.913 1.00 0.00 O ATOM 771 CB LYS A 48 4.330 -1.737 1.621 1.00 0.00 C ATOM 772 CG LYS A 48 3.993 -1.144 0.265 1.00 0.00 C ATOM 773 CD LYS A 48 3.093 0.068 0.374 1.00 0.00 C ATOM 774 CE LYS A 48 2.899 0.727 -0.979 1.00 0.00 C ATOM 775 NZ LYS A 48 4.148 0.712 -1.792 1.00 0.00 N ATOM 0 H LYS A 48 2.788 -0.496 3.161 1.00 0.00 H new ATOM 0 HA LYS A 48 2.466 -2.791 1.596 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.728 -0.947 2.258 1.00 0.00 H new ATOM 0 HB3 LYS A 48 5.124 -2.473 1.492 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.915 -0.864 -0.246 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.506 -1.901 -0.349 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.126 -0.229 0.780 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.525 0.784 1.072 1.00 0.00 H new ATOM 0 HE2 LYS A 48 2.107 0.212 -1.522 1.00 0.00 H new ATOM 0 HE3 LYS A 48 2.571 1.757 -0.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 4.075 1.416 -2.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 4.960 0.942 -1.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 4.282 -0.233 -2.206 1.00 0.00 H new ATOM 789 N GLU A 49 4.393 -3.167 4.273 1.00 0.00 N ATOM 790 CA GLU A 49 4.942 -4.134 5.214 1.00 0.00 C ATOM 791 C GLU A 49 3.856 -5.045 5.725 1.00 0.00 C ATOM 792 O GLU A 49 3.962 -6.265 5.649 1.00 0.00 O ATOM 793 CB GLU A 49 5.576 -3.412 6.395 1.00 0.00 C ATOM 794 CG GLU A 49 6.532 -2.320 5.987 1.00 0.00 C ATOM 795 CD GLU A 49 7.214 -1.669 7.167 1.00 0.00 C ATOM 796 OE1 GLU A 49 8.248 -2.193 7.622 1.00 0.00 O ATOM 797 OE2 GLU A 49 6.725 -0.617 7.641 1.00 0.00 O ATOM 0 H GLU A 49 4.597 -2.196 4.508 1.00 0.00 H new ATOM 0 HA GLU A 49 5.697 -4.725 4.695 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.788 -2.982 7.014 1.00 0.00 H new ATOM 0 HB3 GLU A 49 6.107 -4.137 7.012 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.288 -2.735 5.320 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.990 -1.561 5.422 1.00 0.00 H new ATOM 804 N SER A 50 2.791 -4.444 6.219 1.00 0.00 N ATOM 805 CA SER A 50 1.676 -5.180 6.774 1.00 0.00 C ATOM 806 C SER A 50 1.080 -6.140 5.737 1.00 0.00 C ATOM 807 O SER A 50 0.597 -7.211 6.076 1.00 0.00 O ATOM 808 CB SER A 50 0.609 -4.204 7.284 1.00 0.00 C ATOM 809 OG SER A 50 -0.305 -4.849 8.155 1.00 0.00 O ATOM 0 H SER A 50 2.676 -3.431 6.246 1.00 0.00 H new ATOM 0 HA SER A 50 2.037 -5.778 7.611 1.00 0.00 H new ATOM 0 HB2 SER A 50 1.090 -3.377 7.806 1.00 0.00 H new ATOM 0 HB3 SER A 50 0.070 -3.777 6.438 1.00 0.00 H new ATOM 0 HG SER A 50 -0.973 -4.202 8.466 1.00 0.00 H new ATOM 815 N TYR A 51 1.155 -5.779 4.468 1.00 0.00 N ATOM 816 CA TYR A 51 0.603 -6.626 3.423 1.00 0.00 C ATOM 817 C TYR A 51 1.468 -7.884 3.269 1.00 0.00 C ATOM 818 O TYR A 51 0.964 -9.012 3.305 1.00 0.00 O ATOM 819 CB TYR A 51 0.507 -5.871 2.090 1.00 0.00 C ATOM 820 CG TYR A 51 -0.448 -6.502 1.083 1.00 0.00 C ATOM 821 CD1 TYR A 51 -0.290 -7.816 0.666 1.00 0.00 C ATOM 822 CD2 TYR A 51 -1.502 -5.777 0.555 1.00 0.00 C ATOM 823 CE1 TYR A 51 -1.155 -8.387 -0.250 1.00 0.00 C ATOM 824 CE2 TYR A 51 -2.373 -6.342 -0.365 1.00 0.00 C ATOM 825 CZ TYR A 51 -2.192 -7.645 -0.760 1.00 0.00 C ATOM 826 OH TYR A 51 -3.053 -8.204 -1.677 1.00 0.00 O ATOM 0 H TYR A 51 1.587 -4.916 4.138 1.00 0.00 H new ATOM 0 HA TYR A 51 -0.407 -6.918 3.710 1.00 0.00 H new ATOM 0 HB2 TYR A 51 0.186 -4.848 2.287 1.00 0.00 H new ATOM 0 HB3 TYR A 51 1.500 -5.813 1.645 1.00 0.00 H new ATOM 0 HD1 TYR A 51 0.524 -8.404 1.064 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -1.649 -4.753 0.865 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -1.016 -9.411 -0.563 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -3.189 -5.761 -0.768 1.00 0.00 H new ATOM 0 HH TYR A 51 -3.730 -7.544 -1.935 1.00 0.00 H new ATOM 836 N CYS A 52 2.768 -7.689 3.112 1.00 0.00 N ATOM 837 CA CYS A 52 3.702 -8.809 2.986 1.00 0.00 C ATOM 838 C CYS A 52 3.719 -9.650 4.267 1.00 0.00 C ATOM 839 O CYS A 52 3.824 -10.868 4.222 1.00 0.00 O ATOM 840 CB CYS A 52 5.123 -8.305 2.643 1.00 0.00 C ATOM 841 SG CYS A 52 6.408 -9.574 2.680 1.00 0.00 S ATOM 0 H CYS A 52 3.205 -6.768 3.068 1.00 0.00 H new ATOM 0 HA CYS A 52 3.361 -9.443 2.168 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.104 -7.856 1.650 1.00 0.00 H new ATOM 0 HB3 CYS A 52 5.392 -7.515 3.344 1.00 0.00 H new ATOM 0 HG CYS A 52 7.554 -9.040 2.376 1.00 0.00 H new ATOM 847 N GLN A 53 3.585 -8.998 5.403 1.00 0.00 N ATOM 848 CA GLN A 53 3.605 -9.672 6.697 1.00 0.00 C ATOM 849 C GLN A 53 2.327 -10.478 6.962 1.00 0.00 C ATOM 850 O GLN A 53 2.354 -11.492 7.653 1.00 0.00 O ATOM 851 CB GLN A 53 3.835 -8.655 7.814 1.00 0.00 C ATOM 852 CG GLN A 53 5.218 -8.035 7.791 1.00 0.00 C ATOM 853 CD GLN A 53 6.271 -8.962 8.353 1.00 0.00 C ATOM 854 OE1 GLN A 53 5.989 -9.784 9.226 1.00 0.00 O ATOM 855 NE2 GLN A 53 7.482 -8.841 7.863 1.00 0.00 N ATOM 0 H GLN A 53 3.459 -7.988 5.462 1.00 0.00 H new ATOM 0 HA GLN A 53 4.429 -10.385 6.677 1.00 0.00 H new ATOM 0 HB2 GLN A 53 3.089 -7.864 7.734 1.00 0.00 H new ATOM 0 HB3 GLN A 53 3.680 -9.143 8.776 1.00 0.00 H new ATOM 0 HG2 GLN A 53 5.479 -7.771 6.766 1.00 0.00 H new ATOM 0 HG3 GLN A 53 5.208 -7.109 8.366 1.00 0.00 H new ATOM 0 HE21 GLN A 53 7.673 -8.147 7.140 1.00 0.00 H new ATOM 0 HE22 GLN A 53 8.233 -9.441 8.205 1.00 0.00 H new ATOM 864 N ARG A 54 1.201 -10.026 6.433 1.00 0.00 N ATOM 865 CA ARG A 54 -0.070 -10.713 6.666 1.00 0.00 C ATOM 866 C ARG A 54 -0.386 -11.734 5.581 1.00 0.00 C ATOM 867 O ARG A 54 -0.789 -12.853 5.872 1.00 0.00 O ATOM 868 CB ARG A 54 -1.215 -9.712 6.783 1.00 0.00 C ATOM 869 CG ARG A 54 -1.092 -8.722 7.946 1.00 0.00 C ATOM 870 CD ARG A 54 -1.104 -9.406 9.309 1.00 0.00 C ATOM 871 NE ARG A 54 0.174 -10.070 9.631 1.00 0.00 N ATOM 872 CZ ARG A 54 0.835 -9.923 10.787 1.00 0.00 C ATOM 873 NH1 ARG A 54 0.368 -9.120 11.735 1.00 0.00 N ATOM 874 NH2 ARG A 54 1.968 -10.586 10.988 1.00 0.00 N ATOM 0 H ARG A 54 1.135 -9.195 5.845 1.00 0.00 H new ATOM 0 HA ARG A 54 0.036 -11.252 7.607 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -1.282 -9.149 5.852 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -2.150 -10.262 6.891 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -0.168 -8.154 7.838 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -1.913 -8.007 7.896 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -1.327 -8.667 10.078 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -1.906 -10.143 9.333 1.00 0.00 H new ATOM 0 HE ARG A 54 0.582 -10.683 8.925 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -0.502 -8.608 11.587 1.00 0.00 H new ATOM 0 HH12 ARG A 54 0.879 -9.015 12.612 1.00 0.00 H new ATOM 0 HH21 ARG A 54 2.332 -11.205 10.263 1.00 0.00 H new ATOM 0 HH22 ARG A 54 2.474 -10.477 11.867 1.00 0.00 H new ATOM 888 N GLN A 55 -0.212 -11.351 4.330 1.00 0.00 N ATOM 889 CA GLN A 55 -0.527 -12.240 3.215 1.00 0.00 C ATOM 890 C GLN A 55 0.666 -13.106 2.850 1.00 0.00 C ATOM 891 O GLN A 55 0.534 -14.102 2.134 1.00 0.00 O ATOM 892 CB GLN A 55 -1.005 -11.442 1.992 1.00 0.00 C ATOM 893 CG GLN A 55 -2.468 -10.996 2.058 1.00 0.00 C ATOM 894 CD GLN A 55 -2.758 -9.974 3.152 1.00 0.00 C ATOM 895 OE1 GLN A 55 -1.806 -9.109 3.433 1.00 0.00 O flip ATOM 896 NE2 GLN A 55 -3.844 -9.956 3.721 1.00 0.00 N flip ATOM 0 H GLN A 55 0.144 -10.435 4.056 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.337 -12.895 3.535 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -0.374 -10.560 1.880 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -0.864 -12.051 1.099 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -2.751 -10.572 1.095 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -3.097 -11.872 2.218 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -4.559 -10.642 3.478 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -4.033 -9.255 4.438 1.00 0.00 H new ATOM 905 N GLY A 56 1.833 -12.737 3.349 1.00 0.00 N ATOM 906 CA GLY A 56 3.042 -13.496 3.082 1.00 0.00 C ATOM 907 C GLY A 56 3.458 -13.465 1.623 1.00 0.00 C ATOM 908 O GLY A 56 4.068 -14.410 1.116 1.00 0.00 O ATOM 0 H GLY A 56 1.969 -11.917 3.941 1.00 0.00 H new ATOM 0 HA2 GLY A 56 3.854 -13.101 3.693 1.00 0.00 H new ATOM 0 HA3 GLY A 56 2.888 -14.531 3.387 1.00 0.00 H new ATOM 912 N VAL A 57 3.129 -12.385 0.934 1.00 0.00 N ATOM 913 CA VAL A 57 3.485 -12.237 -0.466 1.00 0.00 C ATOM 914 C VAL A 57 4.460 -11.072 -0.648 1.00 0.00 C ATOM 915 O VAL A 57 4.324 -10.034 0.002 1.00 0.00 O ATOM 916 CB VAL A 57 2.239 -12.047 -1.375 1.00 0.00 C ATOM 917 CG1 VAL A 57 1.399 -13.314 -1.402 1.00 0.00 C ATOM 918 CG2 VAL A 57 1.399 -10.868 -0.911 1.00 0.00 C ATOM 0 H VAL A 57 2.614 -11.596 1.324 1.00 0.00 H new ATOM 0 HA VAL A 57 3.970 -13.163 -0.774 1.00 0.00 H new ATOM 0 HB VAL A 57 2.590 -11.838 -2.386 1.00 0.00 H new ATOM 0 HG11 VAL A 57 0.531 -13.162 -2.044 1.00 0.00 H new ATOM 0 HG12 VAL A 57 1.997 -14.139 -1.790 1.00 0.00 H new ATOM 0 HG13 VAL A 57 1.066 -13.551 -0.392 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.534 -10.758 -1.565 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.062 -11.041 0.111 1.00 0.00 H new ATOM 0 HG23 VAL A 57 1.998 -9.958 -0.946 1.00 0.00 H new ATOM 928 N PRO A 58 5.459 -11.243 -1.528 1.00 0.00 N ATOM 929 CA PRO A 58 6.505 -10.237 -1.761 1.00 0.00 C ATOM 930 C PRO A 58 5.965 -8.935 -2.347 1.00 0.00 C ATOM 931 O PRO A 58 5.505 -8.888 -3.482 1.00 0.00 O ATOM 932 CB PRO A 58 7.450 -10.918 -2.756 1.00 0.00 C ATOM 933 CG PRO A 58 6.628 -11.976 -3.405 1.00 0.00 C ATOM 934 CD PRO A 58 5.646 -12.434 -2.370 1.00 0.00 C ATOM 0 HA PRO A 58 6.984 -9.942 -0.827 1.00 0.00 H new ATOM 0 HB2 PRO A 58 7.829 -10.207 -3.490 1.00 0.00 H new ATOM 0 HB3 PRO A 58 8.315 -11.346 -2.249 1.00 0.00 H new ATOM 0 HG2 PRO A 58 6.114 -11.586 -4.284 1.00 0.00 H new ATOM 0 HG3 PRO A 58 7.253 -12.803 -3.742 1.00 0.00 H new ATOM 0 HD2 PRO A 58 4.708 -12.758 -2.821 1.00 0.00 H new ATOM 0 HD3 PRO A 58 6.031 -13.276 -1.795 1.00 0.00 H new ATOM 942 N MET A 59 6.040 -7.873 -1.562 1.00 0.00 N ATOM 943 CA MET A 59 5.571 -6.550 -1.964 1.00 0.00 C ATOM 944 C MET A 59 6.450 -5.917 -3.040 1.00 0.00 C ATOM 945 O MET A 59 6.127 -4.871 -3.577 1.00 0.00 O ATOM 946 CB MET A 59 5.448 -5.624 -0.750 1.00 0.00 C ATOM 947 CG MET A 59 4.210 -5.867 0.102 1.00 0.00 C ATOM 948 SD MET A 59 2.670 -5.733 -0.815 1.00 0.00 S ATOM 949 CE MET A 59 2.387 -7.438 -1.283 1.00 0.00 C ATOM 0 H MET A 59 6.430 -7.901 -0.620 1.00 0.00 H new ATOM 0 HA MET A 59 4.583 -6.687 -2.403 1.00 0.00 H new ATOM 0 HB2 MET A 59 6.333 -5.744 -0.126 1.00 0.00 H new ATOM 0 HB3 MET A 59 5.439 -4.590 -1.096 1.00 0.00 H new ATOM 0 HG2 MET A 59 4.274 -6.860 0.546 1.00 0.00 H new ATOM 0 HG3 MET A 59 4.198 -5.151 0.924 1.00 0.00 H new ATOM 0 HE1 MET A 59 1.524 -7.495 -1.947 1.00 0.00 H new ATOM 0 HE2 MET A 59 3.267 -7.825 -1.797 1.00 0.00 H new ATOM 0 HE3 MET A 59 2.197 -8.034 -0.390 1.00 0.00 H new ATOM 959 N ASN A 60 7.579 -6.537 -3.331 1.00 0.00 N ATOM 960 CA ASN A 60 8.499 -6.014 -4.352 1.00 0.00 C ATOM 961 C ASN A 60 8.080 -6.465 -5.748 1.00 0.00 C ATOM 962 O ASN A 60 8.238 -5.735 -6.728 1.00 0.00 O ATOM 963 CB ASN A 60 9.940 -6.469 -4.076 1.00 0.00 C ATOM 964 CG ASN A 60 10.547 -5.861 -2.814 1.00 0.00 C ATOM 965 OD1 ASN A 60 9.713 -5.561 -1.836 1.00 0.00 O flip ATOM 966 ND2 ASN A 60 11.764 -5.666 -2.724 1.00 0.00 N flip ATOM 0 H ASN A 60 7.889 -7.399 -2.883 1.00 0.00 H new ATOM 0 HA ASN A 60 8.456 -4.926 -4.305 1.00 0.00 H new ATOM 0 HB2 ASN A 60 9.958 -7.555 -3.989 1.00 0.00 H new ATOM 0 HB3 ASN A 60 10.564 -6.207 -4.931 1.00 0.00 H new ATOM 0 HD21 ASN A 60 12.378 -5.910 -3.501 1.00 0.00 H new ATOM 0 HD22 ASN A 60 12.154 -5.261 -1.873 1.00 0.00 H new ATOM 973 N SER A 61 7.585 -7.692 -5.833 1.00 0.00 N ATOM 974 CA SER A 61 7.126 -8.270 -7.094 1.00 0.00 C ATOM 975 C SER A 61 5.979 -7.458 -7.727 1.00 0.00 C ATOM 976 O SER A 61 5.786 -7.475 -8.943 1.00 0.00 O ATOM 977 CB SER A 61 6.696 -9.718 -6.867 1.00 0.00 C ATOM 978 OG SER A 61 7.748 -10.465 -6.274 1.00 0.00 O ATOM 0 H SER A 61 7.489 -8.316 -5.032 1.00 0.00 H new ATOM 0 HA SER A 61 7.958 -8.240 -7.797 1.00 0.00 H new ATOM 0 HB2 SER A 61 5.816 -9.745 -6.224 1.00 0.00 H new ATOM 0 HB3 SER A 61 6.411 -10.171 -7.816 1.00 0.00 H new ATOM 0 HG SER A 61 7.454 -11.389 -6.134 1.00 0.00 H new ATOM 984 N LEU A 62 5.221 -6.757 -6.911 1.00 0.00 N ATOM 985 CA LEU A 62 4.124 -5.951 -7.400 1.00 0.00 C ATOM 986 C LEU A 62 4.249 -4.502 -6.926 1.00 0.00 C ATOM 987 O LEU A 62 5.116 -4.176 -6.126 1.00 0.00 O ATOM 988 CB LEU A 62 2.745 -6.560 -7.016 1.00 0.00 C ATOM 989 CG LEU A 62 2.580 -7.216 -5.621 1.00 0.00 C ATOM 990 CD1 LEU A 62 3.231 -8.587 -5.570 1.00 0.00 C ATOM 991 CD2 LEU A 62 3.103 -6.319 -4.511 1.00 0.00 C ATOM 0 H LEU A 62 5.346 -6.730 -5.899 1.00 0.00 H new ATOM 0 HA LEU A 62 4.180 -5.949 -8.489 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.000 -5.768 -7.098 1.00 0.00 H new ATOM 0 HB3 LEU A 62 2.496 -7.311 -7.765 1.00 0.00 H new ATOM 0 HG LEU A 62 1.511 -7.350 -5.456 1.00 0.00 H new ATOM 0 HD11 LEU A 62 3.096 -9.017 -4.578 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.769 -9.237 -6.313 1.00 0.00 H new ATOM 0 HD13 LEU A 62 4.296 -8.492 -5.782 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.969 -6.814 -3.549 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.162 -6.120 -4.673 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.553 -5.378 -4.514 1.00 0.00 H new ATOM 1003 N ARG A 63 3.395 -3.625 -7.432 1.00 0.00 N ATOM 1004 CA ARG A 63 3.433 -2.225 -7.032 1.00 0.00 C ATOM 1005 C ARG A 63 2.058 -1.731 -6.625 1.00 0.00 C ATOM 1006 O ARG A 63 1.044 -2.356 -6.931 1.00 0.00 O ATOM 1007 CB ARG A 63 4.016 -1.319 -8.130 1.00 0.00 C ATOM 1008 CG ARG A 63 3.189 -1.229 -9.410 1.00 0.00 C ATOM 1009 CD ARG A 63 3.459 -2.392 -10.345 1.00 0.00 C ATOM 1010 NE ARG A 63 2.868 -2.168 -11.667 1.00 0.00 N ATOM 1011 CZ ARG A 63 3.497 -1.550 -12.671 1.00 0.00 C ATOM 1012 NH1 ARG A 63 4.733 -1.092 -12.504 1.00 0.00 N ATOM 1013 NH2 ARG A 63 2.893 -1.393 -13.837 1.00 0.00 N ATOM 0 H ARG A 63 2.673 -3.854 -8.115 1.00 0.00 H new ATOM 0 HA ARG A 63 4.097 -2.169 -6.169 1.00 0.00 H new ATOM 0 HB2 ARG A 63 4.136 -0.315 -7.723 1.00 0.00 H new ATOM 0 HB3 ARG A 63 5.012 -1.681 -8.385 1.00 0.00 H new ATOM 0 HG2 ARG A 63 2.129 -1.207 -9.156 1.00 0.00 H new ATOM 0 HG3 ARG A 63 3.414 -0.293 -9.922 1.00 0.00 H new ATOM 0 HD2 ARG A 63 4.535 -2.536 -10.446 1.00 0.00 H new ATOM 0 HD3 ARG A 63 3.053 -3.308 -9.915 1.00 0.00 H new ATOM 0 HE ARG A 63 1.919 -2.504 -11.831 1.00 0.00 H new ATOM 0 HH11 ARG A 63 5.204 -1.212 -11.607 1.00 0.00 H new ATOM 0 HH12 ARG A 63 5.210 -0.621 -13.272 1.00 0.00 H new ATOM 0 HH21 ARG A 63 1.945 -1.744 -13.972 1.00 0.00 H new ATOM 0 HH22 ARG A 63 3.375 -0.921 -14.602 1.00 0.00 H new ATOM 1027 N PHE A 64 2.021 -0.582 -5.966 1.00 0.00 N ATOM 1028 CA PHE A 64 0.781 -0.021 -5.459 1.00 0.00 C ATOM 1029 C PHE A 64 0.397 1.223 -6.227 1.00 0.00 C ATOM 1030 O PHE A 64 1.118 2.230 -6.220 1.00 0.00 O ATOM 1031 CB PHE A 64 0.903 0.299 -3.969 1.00 0.00 C ATOM 1032 CG PHE A 64 0.911 -0.910 -3.083 1.00 0.00 C ATOM 1033 CD1 PHE A 64 1.937 -1.839 -3.153 1.00 0.00 C ATOM 1034 CD2 PHE A 64 -0.106 -1.114 -2.167 1.00 0.00 C ATOM 1035 CE1 PHE A 64 1.945 -2.940 -2.332 1.00 0.00 C ATOM 1036 CE2 PHE A 64 -0.101 -2.218 -1.343 1.00 0.00 C ATOM 1037 CZ PHE A 64 0.924 -3.131 -1.426 1.00 0.00 C ATOM 0 H PHE A 64 2.846 -0.016 -5.769 1.00 0.00 H new ATOM 0 HA PHE A 64 -0.003 -0.766 -5.594 1.00 0.00 H new ATOM 0 HB2 PHE A 64 1.820 0.864 -3.803 1.00 0.00 H new ATOM 0 HB3 PHE A 64 0.074 0.944 -3.678 1.00 0.00 H new ATOM 0 HD1 PHE A 64 2.740 -1.696 -3.861 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -0.913 -0.400 -2.097 1.00 0.00 H new ATOM 0 HE1 PHE A 64 2.751 -3.656 -2.396 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -0.901 -2.366 -0.633 1.00 0.00 H new ATOM 0 HZ PHE A 64 0.929 -3.998 -0.781 1.00 0.00 H new ATOM 1047 N LEU A 65 -0.730 1.155 -6.889 1.00 0.00 N ATOM 1048 CA LEU A 65 -1.227 2.255 -7.680 1.00 0.00 C ATOM 1049 C LEU A 65 -2.625 2.627 -7.248 1.00 0.00 C ATOM 1050 O LEU A 65 -3.478 1.774 -7.038 1.00 0.00 O ATOM 1051 CB LEU A 65 -1.231 1.899 -9.168 1.00 0.00 C ATOM 1052 CG LEU A 65 0.083 1.346 -9.742 1.00 0.00 C ATOM 1053 CD1 LEU A 65 -0.053 1.082 -11.231 1.00 0.00 C ATOM 1054 CD2 LEU A 65 1.235 2.302 -9.476 1.00 0.00 C ATOM 0 H LEU A 65 -1.332 0.332 -6.895 1.00 0.00 H new ATOM 0 HA LEU A 65 -0.563 3.105 -7.523 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -2.016 1.163 -9.341 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -1.501 2.792 -9.732 1.00 0.00 H new ATOM 0 HG LEU A 65 0.299 0.402 -9.241 1.00 0.00 H new ATOM 0 HD11 LEU A 65 0.888 0.691 -11.619 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -0.846 0.354 -11.400 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -0.298 2.012 -11.744 1.00 0.00 H new ATOM 0 HD21 LEU A 65 2.154 1.889 -9.892 1.00 0.00 H new ATOM 0 HD22 LEU A 65 1.025 3.264 -9.944 1.00 0.00 H new ATOM 0 HD23 LEU A 65 1.353 2.440 -8.401 1.00 0.00 H new ATOM 1066 N PHE A 66 -2.856 3.893 -7.110 1.00 0.00 N ATOM 1067 CA PHE A 66 -4.160 4.389 -6.746 1.00 0.00 C ATOM 1068 C PHE A 66 -4.796 5.042 -7.944 1.00 0.00 C ATOM 1069 O PHE A 66 -4.471 6.168 -8.280 1.00 0.00 O ATOM 1070 CB PHE A 66 -4.066 5.372 -5.566 1.00 0.00 C ATOM 1071 CG PHE A 66 -5.343 6.119 -5.276 1.00 0.00 C ATOM 1072 CD1 PHE A 66 -6.573 5.501 -5.418 1.00 0.00 C ATOM 1073 CD2 PHE A 66 -5.306 7.443 -4.869 1.00 0.00 C ATOM 1074 CE1 PHE A 66 -7.737 6.181 -5.163 1.00 0.00 C ATOM 1075 CE2 PHE A 66 -6.473 8.135 -4.608 1.00 0.00 C ATOM 1076 CZ PHE A 66 -7.692 7.502 -4.755 1.00 0.00 C ATOM 0 H PHE A 66 -2.152 4.618 -7.245 1.00 0.00 H new ATOM 0 HA PHE A 66 -4.782 3.554 -6.424 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -3.770 4.822 -4.673 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -3.276 6.094 -5.772 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -6.617 4.469 -5.734 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -4.354 7.940 -4.754 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -8.689 5.685 -5.281 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -6.432 9.166 -4.290 1.00 0.00 H new ATOM 0 HZ PHE A 66 -8.608 8.037 -4.552 1.00 0.00 H new ATOM 1086 N GLU A 67 -5.681 4.303 -8.612 1.00 0.00 N ATOM 1087 CA GLU A 67 -6.391 4.769 -9.818 1.00 0.00 C ATOM 1088 C GLU A 67 -5.438 5.444 -10.830 1.00 0.00 C ATOM 1089 O GLU A 67 -5.809 6.383 -11.532 1.00 0.00 O ATOM 1090 CB GLU A 67 -7.567 5.698 -9.445 1.00 0.00 C ATOM 1091 CG GLU A 67 -7.167 7.049 -8.883 1.00 0.00 C ATOM 1092 CD GLU A 67 -8.343 7.986 -8.774 1.00 0.00 C ATOM 1093 OE1 GLU A 67 -9.174 7.802 -7.860 1.00 0.00 O ATOM 1094 OE2 GLU A 67 -8.454 8.909 -9.613 1.00 0.00 O ATOM 0 H GLU A 67 -5.932 3.354 -8.334 1.00 0.00 H new ATOM 0 HA GLU A 67 -6.802 3.888 -10.311 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -8.179 5.858 -10.333 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -8.194 5.189 -8.713 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -6.719 6.914 -7.899 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -6.405 7.496 -9.522 1.00 0.00 H new ATOM 1101 N GLY A 68 -4.220 4.928 -10.922 1.00 0.00 N ATOM 1102 CA GLY A 68 -3.231 5.487 -11.833 1.00 0.00 C ATOM 1103 C GLY A 68 -2.139 6.272 -11.117 1.00 0.00 C ATOM 1104 O GLY A 68 -1.180 6.730 -11.736 1.00 0.00 O ATOM 0 H GLY A 68 -3.894 4.128 -10.380 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -2.775 4.679 -12.405 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -3.732 6.140 -12.548 1.00 0.00 H new ATOM 1108 N GLN A 69 -2.270 6.423 -9.812 1.00 0.00 N ATOM 1109 CA GLN A 69 -1.277 7.120 -9.020 1.00 0.00 C ATOM 1110 C GLN A 69 -0.189 6.145 -8.620 1.00 0.00 C ATOM 1111 O GLN A 69 -0.466 5.000 -8.305 1.00 0.00 O ATOM 1112 CB GLN A 69 -1.924 7.724 -7.762 1.00 0.00 C ATOM 1113 CG GLN A 69 -2.813 8.939 -8.016 1.00 0.00 C ATOM 1114 CD GLN A 69 -2.060 10.262 -7.951 1.00 0.00 C ATOM 1115 OE1 GLN A 69 -0.797 10.251 -8.313 1.00 0.00 O flip ATOM 1116 NE2 GLN A 69 -2.623 11.286 -7.576 1.00 0.00 N flip ATOM 0 H GLN A 69 -3.062 6.068 -9.276 1.00 0.00 H new ATOM 0 HA GLN A 69 -0.849 7.929 -9.612 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -2.519 6.953 -7.271 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -1.135 8.009 -7.066 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -3.278 8.841 -8.997 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -3.618 8.951 -7.282 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -3.605 11.257 -7.302 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -2.109 12.166 -7.538 1.00 0.00 H new ATOM 1125 N ARG A 70 1.042 6.593 -8.625 1.00 0.00 N ATOM 1126 CA ARG A 70 2.154 5.736 -8.275 1.00 0.00 C ATOM 1127 C ARG A 70 2.566 5.974 -6.835 1.00 0.00 C ATOM 1128 O ARG A 70 2.896 7.095 -6.443 1.00 0.00 O ATOM 1129 CB ARG A 70 3.352 5.910 -9.239 1.00 0.00 C ATOM 1130 CG ARG A 70 3.749 7.354 -9.526 1.00 0.00 C ATOM 1131 CD ARG A 70 2.914 7.959 -10.652 1.00 0.00 C ATOM 1132 NE ARG A 70 3.170 9.388 -10.811 1.00 0.00 N ATOM 1133 CZ ARG A 70 2.263 10.280 -11.227 1.00 0.00 C ATOM 1134 NH1 ARG A 70 1.039 9.884 -11.573 1.00 0.00 N ATOM 1135 NH2 ARG A 70 2.591 11.562 -11.314 1.00 0.00 N ATOM 0 H ARG A 70 1.303 7.549 -8.868 1.00 0.00 H new ATOM 0 HA ARG A 70 1.822 4.703 -8.377 1.00 0.00 H new ATOM 0 HB2 ARG A 70 4.213 5.389 -8.820 1.00 0.00 H new ATOM 0 HB3 ARG A 70 3.112 5.421 -10.183 1.00 0.00 H new ATOM 0 HG2 ARG A 70 3.627 7.951 -8.622 1.00 0.00 H new ATOM 0 HG3 ARG A 70 4.805 7.394 -9.795 1.00 0.00 H new ATOM 0 HD2 ARG A 70 3.137 7.444 -11.586 1.00 0.00 H new ATOM 0 HD3 ARG A 70 1.856 7.800 -10.445 1.00 0.00 H new ATOM 0 HE ARG A 70 4.105 9.730 -10.590 1.00 0.00 H new ATOM 0 HH11 ARG A 70 0.789 8.896 -11.522 1.00 0.00 H new ATOM 0 HH12 ARG A 70 0.352 10.568 -11.889 1.00 0.00 H new ATOM 0 HH21 ARG A 70 3.532 11.866 -11.064 1.00 0.00 H new ATOM 0 HH22 ARG A 70 1.902 12.244 -11.631 1.00 0.00 H new ATOM 1149 N ILE A 71 2.496 4.929 -6.031 1.00 0.00 N ATOM 1150 CA ILE A 71 2.842 5.010 -4.624 1.00 0.00 C ATOM 1151 C ILE A 71 4.070 4.145 -4.318 1.00 0.00 C ATOM 1152 O ILE A 71 3.956 2.927 -4.074 1.00 0.00 O ATOM 1153 CB ILE A 71 1.656 4.570 -3.704 1.00 0.00 C ATOM 1154 CG1 ILE A 71 0.464 5.548 -3.805 1.00 0.00 C ATOM 1155 CG2 ILE A 71 2.108 4.448 -2.253 1.00 0.00 C ATOM 1156 CD1 ILE A 71 -0.357 5.422 -5.075 1.00 0.00 C ATOM 0 H ILE A 71 2.198 4.002 -6.334 1.00 0.00 H new ATOM 0 HA ILE A 71 3.069 6.055 -4.413 1.00 0.00 H new ATOM 0 HB ILE A 71 1.324 3.592 -4.053 1.00 0.00 H new ATOM 0 HG12 ILE A 71 -0.191 5.390 -2.948 1.00 0.00 H new ATOM 0 HG13 ILE A 71 0.842 6.568 -3.733 1.00 0.00 H new ATOM 0 HG21 ILE A 71 1.265 4.141 -1.634 1.00 0.00 H new ATOM 0 HG22 ILE A 71 2.902 3.704 -2.180 1.00 0.00 H new ATOM 0 HG23 ILE A 71 2.481 5.412 -1.906 1.00 0.00 H new ATOM 0 HD11 ILE A 71 -1.170 6.148 -5.056 1.00 0.00 H new ATOM 0 HD12 ILE A 71 0.279 5.612 -5.940 1.00 0.00 H new ATOM 0 HD13 ILE A 71 -0.770 4.416 -5.143 1.00 0.00 H new ATOM 1168 N ALA A 72 5.243 4.749 -4.333 1.00 0.00 N ATOM 1169 CA ALA A 72 6.457 4.010 -4.065 1.00 0.00 C ATOM 1170 C ALA A 72 6.959 4.254 -2.645 1.00 0.00 C ATOM 1171 O ALA A 72 7.894 5.014 -2.425 1.00 0.00 O ATOM 1172 CB ALA A 72 7.533 4.356 -5.084 1.00 0.00 C ATOM 0 H ALA A 72 5.379 5.741 -4.526 1.00 0.00 H new ATOM 0 HA ALA A 72 6.225 2.949 -4.155 1.00 0.00 H new ATOM 0 HB1 ALA A 72 8.438 3.789 -4.864 1.00 0.00 H new ATOM 0 HB2 ALA A 72 7.181 4.104 -6.084 1.00 0.00 H new ATOM 0 HB3 ALA A 72 7.752 5.423 -5.034 1.00 0.00 H new ATOM 1178 N ASP A 73 6.301 3.601 -1.687 1.00 0.00 N ATOM 1179 CA ASP A 73 6.689 3.605 -0.256 1.00 0.00 C ATOM 1180 C ASP A 73 7.038 4.994 0.289 1.00 0.00 C ATOM 1181 O ASP A 73 7.879 5.130 1.180 1.00 0.00 O ATOM 1182 CB ASP A 73 7.850 2.635 -0.032 1.00 0.00 C ATOM 1183 CG ASP A 73 7.471 1.223 -0.401 1.00 0.00 C ATOM 1184 OD1 ASP A 73 6.265 0.902 -0.344 1.00 0.00 O ATOM 1185 OD2 ASP A 73 8.362 0.437 -0.774 1.00 0.00 O ATOM 0 H ASP A 73 5.469 3.042 -1.875 1.00 0.00 H new ATOM 0 HA ASP A 73 5.812 3.279 0.304 1.00 0.00 H new ATOM 0 HB2 ASP A 73 8.708 2.949 -0.626 1.00 0.00 H new ATOM 0 HB3 ASP A 73 8.157 2.669 1.013 1.00 0.00 H new ATOM 1190 N ASN A 74 6.360 6.016 -0.191 1.00 0.00 N ATOM 1191 CA ASN A 74 6.648 7.378 0.241 1.00 0.00 C ATOM 1192 C ASN A 74 5.411 8.251 0.162 1.00 0.00 C ATOM 1193 O ASN A 74 5.239 9.173 0.954 1.00 0.00 O ATOM 1194 CB ASN A 74 7.787 7.994 -0.588 1.00 0.00 C ATOM 1195 CG ASN A 74 7.394 8.285 -2.022 1.00 0.00 C ATOM 1196 OD1 ASN A 74 6.575 7.585 -2.618 1.00 0.00 O ATOM 1197 ND2 ASN A 74 7.963 9.321 -2.577 1.00 0.00 N ATOM 0 H ASN A 74 5.609 5.936 -0.877 1.00 0.00 H new ATOM 0 HA ASN A 74 6.968 7.329 1.282 1.00 0.00 H new ATOM 0 HB2 ASN A 74 8.114 8.919 -0.113 1.00 0.00 H new ATOM 0 HB3 ASN A 74 8.639 7.315 -0.583 1.00 0.00 H new ATOM 0 HD21 ASN A 74 7.733 9.575 -3.538 1.00 0.00 H new ATOM 0 HD22 ASN A 74 8.637 9.876 -2.050 1.00 0.00 H new ATOM 1204 N HIS A 75 4.539 7.954 -0.797 1.00 0.00 N ATOM 1205 CA HIS A 75 3.323 8.714 -0.984 1.00 0.00 C ATOM 1206 C HIS A 75 2.437 8.645 0.246 1.00 0.00 C ATOM 1207 O HIS A 75 2.398 7.633 0.957 1.00 0.00 O ATOM 1208 CB HIS A 75 2.567 8.242 -2.219 1.00 0.00 C ATOM 1209 CG HIS A 75 2.302 9.341 -3.196 1.00 0.00 C ATOM 1210 ND1 HIS A 75 2.727 9.308 -4.503 1.00 0.00 N ATOM 1211 CD2 HIS A 75 1.645 10.513 -3.047 1.00 0.00 C ATOM 1212 CE1 HIS A 75 2.347 10.412 -5.111 1.00 0.00 C ATOM 1213 NE2 HIS A 75 1.690 11.160 -4.251 1.00 0.00 N ATOM 0 H HIS A 75 4.660 7.186 -1.457 1.00 0.00 H new ATOM 0 HA HIS A 75 3.606 9.756 -1.136 1.00 0.00 H new ATOM 0 HB2 HIS A 75 3.140 7.456 -2.711 1.00 0.00 H new ATOM 0 HB3 HIS A 75 1.619 7.800 -1.911 1.00 0.00 H new ATOM 0 HD1 HIS A 75 3.254 8.548 -4.934 1.00 0.00 H new ATOM 0 HD2 HIS A 75 1.172 10.872 -2.145 1.00 0.00 H new ATOM 0 HE1 HIS A 75 2.542 10.662 -6.143 1.00 0.00 H new ATOM 1222 N THR A 76 1.730 9.721 0.496 1.00 0.00 N ATOM 1223 CA THR A 76 0.891 9.839 1.664 1.00 0.00 C ATOM 1224 C THR A 76 -0.590 9.889 1.274 1.00 0.00 C ATOM 1225 O THR A 76 -0.931 10.297 0.156 1.00 0.00 O ATOM 1226 CB THR A 76 1.254 11.122 2.435 1.00 0.00 C ATOM 1227 OG1 THR A 76 1.109 12.247 1.570 1.00 0.00 O ATOM 1228 CG2 THR A 76 2.690 11.067 2.934 1.00 0.00 C ATOM 0 H THR A 76 1.721 10.543 -0.108 1.00 0.00 H new ATOM 0 HA THR A 76 1.058 8.964 2.293 1.00 0.00 H new ATOM 0 HB THR A 76 0.586 11.211 3.292 1.00 0.00 H new ATOM 0 HG1 THR A 76 1.976 12.465 1.169 1.00 0.00 H new ATOM 0 HG21 THR A 76 2.922 11.984 3.475 1.00 0.00 H new ATOM 0 HG22 THR A 76 2.811 10.212 3.599 1.00 0.00 H new ATOM 0 HG23 THR A 76 3.366 10.965 2.085 1.00 0.00 H new ATOM 1236 N PRO A 77 -1.493 9.493 2.200 1.00 0.00 N ATOM 1237 CA PRO A 77 -2.947 9.499 1.954 1.00 0.00 C ATOM 1238 C PRO A 77 -3.481 10.915 1.764 1.00 0.00 C ATOM 1239 O PRO A 77 -4.501 11.137 1.107 1.00 0.00 O ATOM 1240 CB PRO A 77 -3.532 8.875 3.239 1.00 0.00 C ATOM 1241 CG PRO A 77 -2.482 9.087 4.274 1.00 0.00 C ATOM 1242 CD PRO A 77 -1.170 9.003 3.555 1.00 0.00 C ATOM 0 HA PRO A 77 -3.214 8.959 1.046 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -4.469 9.355 3.521 1.00 0.00 H new ATOM 0 HB3 PRO A 77 -3.745 7.815 3.103 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -2.601 10.057 4.757 1.00 0.00 H new ATOM 0 HG3 PRO A 77 -2.547 8.331 5.056 1.00 0.00 H new ATOM 0 HD2 PRO A 77 -0.409 9.618 4.034 1.00 0.00 H new ATOM 0 HD3 PRO A 77 -0.788 7.982 3.533 1.00 0.00 H new ATOM 1250 N LYS A 78 -2.757 11.875 2.307 1.00 0.00 N ATOM 1251 CA LYS A 78 -3.151 13.273 2.256 1.00 0.00 C ATOM 1252 C LYS A 78 -2.774 13.885 0.920 1.00 0.00 C ATOM 1253 O LYS A 78 -3.433 14.792 0.424 1.00 0.00 O ATOM 1254 CB LYS A 78 -2.472 14.044 3.405 1.00 0.00 C ATOM 1255 CG LYS A 78 -0.940 13.969 3.390 1.00 0.00 C ATOM 1256 CD LYS A 78 -0.320 15.245 2.837 1.00 0.00 C ATOM 1257 CE LYS A 78 1.194 15.118 2.698 1.00 0.00 C ATOM 1258 NZ LYS A 78 1.789 16.270 1.966 1.00 0.00 N ATOM 0 H LYS A 78 -1.878 11.709 2.797 1.00 0.00 H new ATOM 0 HA LYS A 78 -4.233 13.339 2.369 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -2.774 15.090 3.355 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -2.835 13.652 4.355 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -0.574 13.795 4.402 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -0.623 13.119 2.786 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -0.758 15.471 1.865 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -0.557 16.081 3.496 1.00 0.00 H new ATOM 0 HE2 LYS A 78 1.644 15.047 3.688 1.00 0.00 H new ATOM 0 HE3 LYS A 78 1.433 14.193 2.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 2.826 16.203 1.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 1.471 16.254 0.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 1.486 17.159 2.412 1.00 0.00 H new ATOM 1272 N GLU A 79 -1.719 13.365 0.330 1.00 0.00 N ATOM 1273 CA GLU A 79 -1.202 13.883 -0.913 1.00 0.00 C ATOM 1274 C GLU A 79 -1.974 13.326 -2.092 1.00 0.00 C ATOM 1275 O GLU A 79 -2.185 14.004 -3.096 1.00 0.00 O ATOM 1276 CB GLU A 79 0.259 13.509 -1.039 1.00 0.00 C ATOM 1277 CG GLU A 79 0.989 14.269 -2.112 1.00 0.00 C ATOM 1278 CD GLU A 79 1.054 15.742 -1.787 1.00 0.00 C ATOM 1279 OE1 GLU A 79 1.697 16.098 -0.772 1.00 0.00 O ATOM 1280 OE2 GLU A 79 0.441 16.542 -2.509 1.00 0.00 O ATOM 0 H GLU A 79 -1.197 12.571 0.701 1.00 0.00 H new ATOM 0 HA GLU A 79 -1.311 14.968 -0.913 1.00 0.00 H new ATOM 0 HB2 GLU A 79 0.753 13.683 -0.083 1.00 0.00 H new ATOM 0 HB3 GLU A 79 0.335 12.442 -1.247 1.00 0.00 H new ATOM 0 HG2 GLU A 79 1.999 13.872 -2.220 1.00 0.00 H new ATOM 0 HG3 GLU A 79 0.487 14.126 -3.069 1.00 0.00 H new ATOM 1287 N LEU A 80 -2.402 12.087 -1.968 1.00 0.00 N ATOM 1288 CA LEU A 80 -3.133 11.421 -3.030 1.00 0.00 C ATOM 1289 C LEU A 80 -4.546 11.966 -3.154 1.00 0.00 C ATOM 1290 O LEU A 80 -5.231 11.721 -4.150 1.00 0.00 O ATOM 1291 CB LEU A 80 -3.182 9.933 -2.753 1.00 0.00 C ATOM 1292 CG LEU A 80 -1.833 9.229 -2.721 1.00 0.00 C ATOM 1293 CD1 LEU A 80 -1.955 7.925 -1.976 1.00 0.00 C ATOM 1294 CD2 LEU A 80 -1.326 8.985 -4.134 1.00 0.00 C ATOM 0 H LEU A 80 -2.256 11.515 -1.136 1.00 0.00 H new ATOM 0 HA LEU A 80 -2.615 11.607 -3.971 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -3.678 9.775 -1.795 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -3.802 9.459 -3.514 1.00 0.00 H new ATOM 0 HG LEU A 80 -1.115 9.867 -2.205 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -0.986 7.425 -1.956 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -2.284 8.119 -0.955 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -2.683 7.286 -2.477 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -0.360 8.481 -4.092 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -2.038 8.361 -4.673 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -1.215 9.938 -4.651 1.00 0.00 H new ATOM 1306 N GLY A 81 -4.990 12.722 -2.158 1.00 0.00 N ATOM 1307 CA GLY A 81 -6.319 13.283 -2.224 1.00 0.00 C ATOM 1308 C GLY A 81 -7.396 12.283 -1.858 1.00 0.00 C ATOM 1309 O GLY A 81 -8.566 12.478 -2.180 1.00 0.00 O ATOM 0 H GLY A 81 -4.460 12.953 -1.318 1.00 0.00 H new ATOM 0 HA2 GLY A 81 -6.381 14.139 -1.552 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -6.502 13.655 -3.232 1.00 0.00 H new ATOM 1313 N MET A 82 -7.025 11.210 -1.168 1.00 0.00 N ATOM 1314 CA MET A 82 -7.983 10.150 -0.878 1.00 0.00 C ATOM 1315 C MET A 82 -8.432 10.219 0.584 1.00 0.00 C ATOM 1316 O MET A 82 -7.994 11.095 1.338 1.00 0.00 O ATOM 1317 CB MET A 82 -7.398 8.773 -1.220 1.00 0.00 C ATOM 1318 CG MET A 82 -6.247 8.321 -0.337 1.00 0.00 C ATOM 1319 SD MET A 82 -5.517 6.780 -0.923 1.00 0.00 S ATOM 1320 CE MET A 82 -4.443 6.362 0.439 1.00 0.00 C ATOM 0 H MET A 82 -6.085 11.052 -0.805 1.00 0.00 H new ATOM 0 HA MET A 82 -8.861 10.297 -1.507 1.00 0.00 H new ATOM 0 HB2 MET A 82 -8.195 8.032 -1.158 1.00 0.00 H new ATOM 0 HB3 MET A 82 -7.057 8.788 -2.255 1.00 0.00 H new ATOM 0 HG2 MET A 82 -5.483 9.098 -0.310 1.00 0.00 H new ATOM 0 HG3 MET A 82 -6.603 8.189 0.685 1.00 0.00 H new ATOM 0 HE1 MET A 82 -4.359 5.278 0.517 1.00 0.00 H new ATOM 0 HE2 MET A 82 -3.455 6.791 0.269 1.00 0.00 H new ATOM 0 HE3 MET A 82 -4.857 6.762 1.365 1.00 0.00 H new ATOM 1330 N GLU A 83 -9.300 9.303 0.992 1.00 0.00 N ATOM 1331 CA GLU A 83 -9.825 9.298 2.352 1.00 0.00 C ATOM 1332 C GLU A 83 -10.076 7.868 2.824 1.00 0.00 C ATOM 1333 O GLU A 83 -9.501 6.923 2.296 1.00 0.00 O ATOM 1334 CB GLU A 83 -11.108 10.139 2.442 1.00 0.00 C ATOM 1335 CG GLU A 83 -12.256 9.642 1.580 1.00 0.00 C ATOM 1336 CD GLU A 83 -13.500 10.478 1.754 1.00 0.00 C ATOM 1337 OE1 GLU A 83 -14.164 10.353 2.809 1.00 0.00 O ATOM 1338 OE2 GLU A 83 -13.815 11.281 0.850 1.00 0.00 O ATOM 0 H GLU A 83 -9.656 8.553 0.400 1.00 0.00 H new ATOM 0 HA GLU A 83 -9.081 9.747 3.010 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -11.437 10.165 3.481 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -10.875 11.165 2.156 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -11.954 9.655 0.533 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -12.478 8.606 1.835 1.00 0.00 H new ATOM 1345 N GLU A 84 -10.913 7.702 3.845 1.00 0.00 N ATOM 1346 CA GLU A 84 -11.196 6.379 4.369 1.00 0.00 C ATOM 1347 C GLU A 84 -12.053 5.577 3.392 1.00 0.00 C ATOM 1348 O GLU A 84 -12.736 6.140 2.539 1.00 0.00 O ATOM 1349 CB GLU A 84 -11.873 6.461 5.740 1.00 0.00 C ATOM 1350 CG GLU A 84 -13.305 6.946 5.717 1.00 0.00 C ATOM 1351 CD GLU A 84 -13.917 6.918 7.093 1.00 0.00 C ATOM 1352 OE1 GLU A 84 -14.033 5.817 7.665 1.00 0.00 O ATOM 1353 OE2 GLU A 84 -14.273 7.989 7.611 1.00 0.00 O ATOM 0 H GLU A 84 -11.401 8.462 4.319 1.00 0.00 H new ATOM 0 HA GLU A 84 -10.245 5.861 4.493 1.00 0.00 H new ATOM 0 HB2 GLU A 84 -11.847 5.474 6.201 1.00 0.00 H new ATOM 0 HB3 GLU A 84 -11.290 7.126 6.377 1.00 0.00 H new ATOM 0 HG2 GLU A 84 -13.341 7.961 5.322 1.00 0.00 H new ATOM 0 HG3 GLU A 84 -13.892 6.321 5.043 1.00 0.00 H new ATOM 1360 N GLU A 85 -12.002 4.253 3.525 1.00 0.00 N ATOM 1361 CA GLU A 85 -12.726 3.323 2.667 1.00 0.00 C ATOM 1362 C GLU A 85 -12.221 3.414 1.223 1.00 0.00 C ATOM 1363 O GLU A 85 -12.883 2.974 0.275 1.00 0.00 O ATOM 1364 CB GLU A 85 -14.245 3.558 2.758 1.00 0.00 C ATOM 1365 CG GLU A 85 -15.081 2.446 2.145 1.00 0.00 C ATOM 1366 CD GLU A 85 -16.549 2.594 2.439 1.00 0.00 C ATOM 1367 OE1 GLU A 85 -17.227 3.388 1.749 1.00 0.00 O ATOM 1368 OE2 GLU A 85 -17.039 1.914 3.355 1.00 0.00 O ATOM 0 H GLU A 85 -11.446 3.791 4.245 1.00 0.00 H new ATOM 0 HA GLU A 85 -12.535 2.309 3.018 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -14.522 3.672 3.806 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -14.487 4.497 2.261 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -14.930 2.436 1.066 1.00 0.00 H new ATOM 0 HG3 GLU A 85 -14.734 1.485 2.524 1.00 0.00 H new ATOM 1375 N ASP A 86 -11.023 3.960 1.055 1.00 0.00 N ATOM 1376 CA ASP A 86 -10.441 4.092 -0.256 1.00 0.00 C ATOM 1377 C ASP A 86 -9.832 2.791 -0.702 1.00 0.00 C ATOM 1378 O ASP A 86 -9.501 1.928 0.119 1.00 0.00 O ATOM 1379 CB ASP A 86 -9.407 5.194 -0.280 1.00 0.00 C ATOM 1380 CG ASP A 86 -9.825 6.325 -1.198 1.00 0.00 C ATOM 1381 OD1 ASP A 86 -9.723 6.164 -2.432 1.00 0.00 O ATOM 1382 OD2 ASP A 86 -10.305 7.374 -0.694 1.00 0.00 O ATOM 0 H ASP A 86 -10.443 4.315 1.815 1.00 0.00 H new ATOM 0 HA ASP A 86 -11.238 4.357 -0.951 1.00 0.00 H new ATOM 0 HB2 ASP A 86 -9.259 5.578 0.729 1.00 0.00 H new ATOM 0 HB3 ASP A 86 -8.450 4.790 -0.610 1.00 0.00 H new ATOM 1387 N VAL A 87 -9.678 2.636 -1.996 1.00 0.00 N ATOM 1388 CA VAL A 87 -9.144 1.421 -2.547 1.00 0.00 C ATOM 1389 C VAL A 87 -7.854 1.679 -3.318 1.00 0.00 C ATOM 1390 O VAL A 87 -7.735 2.642 -4.080 1.00 0.00 O ATOM 1391 CB VAL A 87 -10.178 0.706 -3.464 1.00 0.00 C ATOM 1392 CG1 VAL A 87 -10.548 1.574 -4.662 1.00 0.00 C ATOM 1393 CG2 VAL A 87 -9.660 -0.654 -3.919 1.00 0.00 C ATOM 0 H VAL A 87 -9.918 3.345 -2.689 1.00 0.00 H new ATOM 0 HA VAL A 87 -8.919 0.765 -1.706 1.00 0.00 H new ATOM 0 HB VAL A 87 -11.082 0.544 -2.877 1.00 0.00 H new ATOM 0 HG11 VAL A 87 -11.272 1.047 -5.283 1.00 0.00 H new ATOM 0 HG12 VAL A 87 -10.983 2.510 -4.312 1.00 0.00 H new ATOM 0 HG13 VAL A 87 -9.654 1.786 -5.248 1.00 0.00 H new ATOM 0 HG21 VAL A 87 -10.403 -1.131 -4.558 1.00 0.00 H new ATOM 0 HG22 VAL A 87 -8.733 -0.522 -4.476 1.00 0.00 H new ATOM 0 HG23 VAL A 87 -9.474 -1.282 -3.048 1.00 0.00 H new ATOM 1403 N ILE A 88 -6.884 0.821 -3.104 1.00 0.00 N ATOM 1404 CA ILE A 88 -5.628 0.899 -3.812 1.00 0.00 C ATOM 1405 C ILE A 88 -5.468 -0.360 -4.643 1.00 0.00 C ATOM 1406 O ILE A 88 -5.910 -1.442 -4.240 1.00 0.00 O ATOM 1407 CB ILE A 88 -4.417 1.055 -2.864 1.00 0.00 C ATOM 1408 CG1 ILE A 88 -4.650 2.200 -1.856 1.00 0.00 C ATOM 1409 CG2 ILE A 88 -3.145 1.297 -3.667 1.00 0.00 C ATOM 1410 CD1 ILE A 88 -4.749 3.573 -2.485 1.00 0.00 C ATOM 0 H ILE A 88 -6.943 0.052 -2.437 1.00 0.00 H new ATOM 0 HA ILE A 88 -5.650 1.788 -4.443 1.00 0.00 H new ATOM 0 HB ILE A 88 -4.302 0.129 -2.300 1.00 0.00 H new ATOM 0 HG12 ILE A 88 -5.567 2.000 -1.302 1.00 0.00 H new ATOM 0 HG13 ILE A 88 -3.835 2.203 -1.132 1.00 0.00 H new ATOM 0 HG21 ILE A 88 -2.300 1.405 -2.987 1.00 0.00 H new ATOM 0 HG22 ILE A 88 -2.969 0.452 -4.333 1.00 0.00 H new ATOM 0 HG23 ILE A 88 -3.255 2.207 -4.257 1.00 0.00 H new ATOM 0 HD11 ILE A 88 -4.913 4.319 -1.707 1.00 0.00 H new ATOM 0 HD12 ILE A 88 -3.823 3.798 -3.015 1.00 0.00 H new ATOM 0 HD13 ILE A 88 -5.582 3.592 -3.187 1.00 0.00 H new ATOM 1422 N GLU A 89 -4.856 -0.234 -5.792 1.00 0.00 N ATOM 1423 CA GLU A 89 -4.728 -1.337 -6.711 1.00 0.00 C ATOM 1424 C GLU A 89 -3.276 -1.793 -6.806 1.00 0.00 C ATOM 1425 O GLU A 89 -2.376 -1.003 -7.072 1.00 0.00 O ATOM 1426 CB GLU A 89 -5.254 -0.894 -8.067 1.00 0.00 C ATOM 1427 CG GLU A 89 -6.525 -0.064 -7.948 1.00 0.00 C ATOM 1428 CD GLU A 89 -7.112 0.334 -9.277 1.00 0.00 C ATOM 1429 OE1 GLU A 89 -7.734 -0.515 -9.935 1.00 0.00 O ATOM 1430 OE2 GLU A 89 -6.978 1.515 -9.661 1.00 0.00 O ATOM 0 H GLU A 89 -4.432 0.635 -6.118 1.00 0.00 H new ATOM 0 HA GLU A 89 -5.309 -2.188 -6.355 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -4.488 -0.311 -8.579 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -5.452 -1.772 -8.683 1.00 0.00 H new ATOM 0 HG2 GLU A 89 -7.268 -0.631 -7.387 1.00 0.00 H new ATOM 0 HG3 GLU A 89 -6.309 0.836 -7.372 1.00 0.00 H new ATOM 1437 N VAL A 90 -3.047 -3.067 -6.580 1.00 0.00 N ATOM 1438 CA VAL A 90 -1.705 -3.618 -6.602 1.00 0.00 C ATOM 1439 C VAL A 90 -1.483 -4.457 -7.851 1.00 0.00 C ATOM 1440 O VAL A 90 -2.011 -5.567 -7.985 1.00 0.00 O ATOM 1441 CB VAL A 90 -1.418 -4.469 -5.346 1.00 0.00 C ATOM 1442 CG1 VAL A 90 -0.016 -5.032 -5.387 1.00 0.00 C ATOM 1443 CG2 VAL A 90 -1.619 -3.648 -4.094 1.00 0.00 C ATOM 0 H VAL A 90 -3.778 -3.749 -6.377 1.00 0.00 H new ATOM 0 HA VAL A 90 -1.014 -2.775 -6.611 1.00 0.00 H new ATOM 0 HB VAL A 90 -2.120 -5.302 -5.332 1.00 0.00 H new ATOM 0 HG11 VAL A 90 0.163 -5.628 -4.492 1.00 0.00 H new ATOM 0 HG12 VAL A 90 0.098 -5.661 -6.270 1.00 0.00 H new ATOM 0 HG13 VAL A 90 0.703 -4.214 -5.428 1.00 0.00 H new ATOM 0 HG21 VAL A 90 -1.413 -4.263 -3.218 1.00 0.00 H new ATOM 0 HG22 VAL A 90 -0.941 -2.795 -4.106 1.00 0.00 H new ATOM 0 HG23 VAL A 90 -2.649 -3.293 -4.053 1.00 0.00 H new ATOM 1453 N TYR A 91 -0.683 -3.939 -8.756 1.00 0.00 N ATOM 1454 CA TYR A 91 -0.425 -4.604 -10.020 1.00 0.00 C ATOM 1455 C TYR A 91 0.875 -5.369 -9.977 1.00 0.00 C ATOM 1456 O TYR A 91 1.860 -4.907 -9.411 1.00 0.00 O ATOM 1457 CB TYR A 91 -0.395 -3.590 -11.157 1.00 0.00 C ATOM 1458 CG TYR A 91 -1.719 -2.910 -11.385 1.00 0.00 C ATOM 1459 CD1 TYR A 91 -2.064 -1.771 -10.675 1.00 0.00 C ATOM 1460 CD2 TYR A 91 -2.622 -3.406 -12.309 1.00 0.00 C ATOM 1461 CE1 TYR A 91 -3.272 -1.147 -10.878 1.00 0.00 C ATOM 1462 CE2 TYR A 91 -3.834 -2.787 -12.520 1.00 0.00 C ATOM 1463 CZ TYR A 91 -4.156 -1.658 -11.802 1.00 0.00 C ATOM 1464 OH TYR A 91 -5.366 -1.038 -12.010 1.00 0.00 O ATOM 0 H TYR A 91 -0.194 -3.051 -8.641 1.00 0.00 H new ATOM 0 HA TYR A 91 -1.234 -5.313 -10.196 1.00 0.00 H new ATOM 0 HB2 TYR A 91 0.361 -2.835 -10.941 1.00 0.00 H new ATOM 0 HB3 TYR A 91 -0.090 -4.093 -12.075 1.00 0.00 H new ATOM 0 HD1 TYR A 91 -1.373 -1.367 -9.950 1.00 0.00 H new ATOM 0 HD2 TYR A 91 -2.372 -4.292 -12.873 1.00 0.00 H new ATOM 0 HE1 TYR A 91 -3.526 -0.261 -10.316 1.00 0.00 H new ATOM 0 HE2 TYR A 91 -4.528 -3.185 -13.245 1.00 0.00 H new ATOM 0 HH TYR A 91 -5.923 -1.131 -11.209 1.00 0.00 H new ATOM 1474 N GLN A 92 0.883 -6.537 -10.583 1.00 0.00 N ATOM 1475 CA GLN A 92 2.052 -7.393 -10.604 1.00 0.00 C ATOM 1476 C GLN A 92 3.026 -6.966 -11.689 1.00 0.00 C ATOM 1477 O GLN A 92 2.728 -7.056 -12.888 1.00 0.00 O ATOM 1478 CB GLN A 92 1.638 -8.853 -10.801 1.00 0.00 C ATOM 1479 CG GLN A 92 2.796 -9.815 -11.000 1.00 0.00 C ATOM 1480 CD GLN A 92 3.750 -9.844 -9.833 1.00 0.00 C ATOM 1481 OE1 GLN A 92 5.006 -10.081 -10.118 1.00 0.00 O flip ATOM 1482 NE2 GLN A 92 3.356 -9.649 -8.685 1.00 0.00 N flip ATOM 0 H GLN A 92 0.077 -6.922 -11.077 1.00 0.00 H new ATOM 0 HA GLN A 92 2.558 -7.298 -9.643 1.00 0.00 H new ATOM 0 HB2 GLN A 92 1.061 -9.174 -9.934 1.00 0.00 H new ATOM 0 HB3 GLN A 92 0.977 -8.916 -11.665 1.00 0.00 H new ATOM 0 HG2 GLN A 92 2.403 -10.818 -11.165 1.00 0.00 H new ATOM 0 HG3 GLN A 92 3.342 -9.535 -11.901 1.00 0.00 H new ATOM 0 HE21 GLN A 92 2.368 -9.468 -8.509 1.00 0.00 H new ATOM 0 HE22 GLN A 92 4.017 -9.668 -7.909 1.00 0.00 H new ATOM 1491 N GLU A 93 4.191 -6.509 -11.263 1.00 0.00 N ATOM 1492 CA GLU A 93 5.251 -6.072 -12.149 1.00 0.00 C ATOM 1493 C GLU A 93 6.432 -5.614 -11.321 1.00 0.00 C ATOM 1494 O GLU A 93 6.266 -4.907 -10.323 1.00 0.00 O ATOM 1495 CB GLU A 93 4.792 -4.934 -13.073 1.00 0.00 C ATOM 1496 CG GLU A 93 5.845 -4.520 -14.093 1.00 0.00 C ATOM 1497 CD GLU A 93 5.387 -3.406 -15.000 1.00 0.00 C ATOM 1498 OE1 GLU A 93 4.491 -3.644 -15.839 1.00 0.00 O ATOM 1499 OE2 GLU A 93 5.930 -2.286 -14.891 1.00 0.00 O ATOM 0 H GLU A 93 4.429 -6.431 -10.274 1.00 0.00 H new ATOM 0 HA GLU A 93 5.535 -6.914 -12.781 1.00 0.00 H new ATOM 0 HB2 GLU A 93 3.890 -5.245 -13.599 1.00 0.00 H new ATOM 0 HB3 GLU A 93 4.525 -4.069 -12.466 1.00 0.00 H new ATOM 0 HG2 GLU A 93 6.746 -4.205 -13.568 1.00 0.00 H new ATOM 0 HG3 GLU A 93 6.115 -5.385 -14.699 1.00 0.00 H new