USER MOD reduce.3.24.130724 H: found=0, std=0, add=585, rem=0, adj=22 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+ 163:sc= 1.21 (180deg=0.509) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -1.9 K(o=-1.9,f=-3.9!) USER MOD Single : A 31 SER OG : rot -43:sc= 0.427 USER MOD Single : A 32 SER OG : rot 102:sc= 1.21 USER MOD Single : A 35 HIS : no HD1:sc= -2.16! C(o=-2.2!,f=-7.8!) USER MOD Single : A 39 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00949) USER MOD Single : A 40 MET CE :methyl -150:sc= -0.214 (180deg=-1.35) USER MOD Single : A 41 THR OG1 : rot 30:sc= 0.434 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 HIS :FLIP no HE2:sc= 0.267 F(o=-0.97,f=0.27) USER MOD Single : A 45 LYS NZ :NH3+ 174:sc= 1.26 (180deg=1.03) USER MOD Single : A 46 LYS NZ :NH3+ 160:sc= -0.121 (180deg=-0.55) USER MOD Single : A 48 LYS NZ :NH3+ -156:sc= -0.453 (180deg=-1.39) USER MOD Single : A 50 SER OG : rot 80:sc= 0.992 USER MOD Single : A 51 TYR OH : rot 132:sc= 0.169 USER MOD Single : A 52 CYS SG : rot 75:sc= 0.431 USER MOD Single : A 53 GLN : amide:sc= -0.0499 X(o=-0.05,f=-0.00092) USER MOD Single : A 55 GLN :FLIP amide:sc= -0.329 F(o=-3.7!,f=-0.33) USER MOD Single : A 59 MET CE :methyl -117:sc= -3.57 (180deg=-7.21!) USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 SER OG : rot 180:sc= -0.176 USER MOD Single : A 69 GLN :FLIP amide:sc= 0 F(o=-2.1!,f=0) USER MOD Single : A 74 ASN : amide:sc= 1.19 K(o=1.2,f=-0.24) USER MOD Single : A 75 HIS : no HE2:sc= 0.878 K(o=0.88,f=-3.3!) USER MOD Single : A 76 THR OG1 : rot -120:sc= -0.636 USER MOD Single : A 78 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 MET CE :methyl 154:sc= -1.98 (180deg=-4.25!) USER MOD Single : A 91 TYR OH : rot 180:sc= 0 USER MOD Single : A 92 GLN : amide:sc= -1.48! X(o=-1.5!,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 311 N ILE A 22 -7.588 7.359 9.226 1.00 0.00 N ATOM 312 CA ILE A 22 -8.665 6.740 8.478 1.00 0.00 C ATOM 313 C ILE A 22 -8.286 5.331 8.003 1.00 0.00 C ATOM 314 O ILE A 22 -7.114 4.954 8.000 1.00 0.00 O ATOM 315 CB ILE A 22 -9.101 7.632 7.266 1.00 0.00 C ATOM 316 CG1 ILE A 22 -7.887 8.196 6.500 1.00 0.00 C ATOM 317 CG2 ILE A 22 -9.984 8.773 7.737 1.00 0.00 C ATOM 318 CD1 ILE A 22 -7.197 7.204 5.597 1.00 0.00 C ATOM 0 HA ILE A 22 -9.514 6.647 9.155 1.00 0.00 H new ATOM 0 HB ILE A 22 -9.663 6.995 6.583 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -8.215 9.046 5.901 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -7.163 8.575 7.221 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -10.278 9.383 6.882 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -10.875 8.369 8.218 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -9.434 9.388 8.450 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.356 7.688 5.100 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.834 6.364 6.189 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.902 6.842 4.848 1.00 0.00 H new ATOM 330 N LYS A 23 -9.281 4.555 7.613 1.00 0.00 N ATOM 331 CA LYS A 23 -9.066 3.186 7.140 1.00 0.00 C ATOM 332 C LYS A 23 -9.096 3.139 5.627 1.00 0.00 C ATOM 333 O LYS A 23 -9.618 4.035 4.997 1.00 0.00 O ATOM 334 CB LYS A 23 -10.157 2.265 7.688 1.00 0.00 C ATOM 335 CG LYS A 23 -11.563 2.710 7.303 1.00 0.00 C ATOM 336 CD LYS A 23 -12.595 1.632 7.564 1.00 0.00 C ATOM 337 CE LYS A 23 -13.987 2.111 7.183 1.00 0.00 C ATOM 338 NZ LYS A 23 -14.992 1.022 7.254 1.00 0.00 N ATOM 0 H LYS A 23 -10.258 4.847 7.612 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.090 2.852 7.493 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -9.989 1.253 7.320 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.079 2.226 8.775 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.826 3.606 7.865 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.581 2.980 6.247 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.345 0.738 6.994 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.577 1.353 8.618 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.285 2.922 7.847 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.966 2.518 6.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.948 1.432 7.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -14.896 0.406 6.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -14.838 0.463 8.118 1.00 0.00 H new ATOM 352 N LEU A 24 -8.512 2.103 5.045 1.00 0.00 N ATOM 353 CA LEU A 24 -8.536 1.902 3.600 1.00 0.00 C ATOM 354 C LEU A 24 -8.457 0.415 3.277 1.00 0.00 C ATOM 355 O LEU A 24 -8.364 -0.430 4.184 1.00 0.00 O ATOM 356 CB LEU A 24 -7.390 2.634 2.891 1.00 0.00 C ATOM 357 CG LEU A 24 -7.175 4.089 3.264 1.00 0.00 C ATOM 358 CD1 LEU A 24 -6.160 4.207 4.382 1.00 0.00 C ATOM 359 CD2 LEU A 24 -6.737 4.873 2.061 1.00 0.00 C ATOM 0 H LEU A 24 -8.009 1.378 5.557 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.476 2.318 3.236 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.466 2.092 3.090 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -7.566 2.581 1.817 1.00 0.00 H new ATOM 0 HG LEU A 24 -8.119 4.502 3.620 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.019 5.258 4.636 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.519 3.667 5.258 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.210 3.781 4.058 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.586 5.915 2.341 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.803 4.461 1.679 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.504 4.812 1.288 1.00 0.00 H new ATOM 371 N LYS A 25 -8.471 0.091 1.994 1.00 0.00 N ATOM 372 CA LYS A 25 -8.429 -1.282 1.540 1.00 0.00 C ATOM 373 C LYS A 25 -7.715 -1.363 0.204 1.00 0.00 C ATOM 374 O LYS A 25 -7.874 -0.500 -0.653 1.00 0.00 O ATOM 375 CB LYS A 25 -9.849 -1.832 1.415 1.00 0.00 C ATOM 376 CG LYS A 25 -9.938 -3.231 0.810 1.00 0.00 C ATOM 377 CD LYS A 25 -10.695 -3.219 -0.509 1.00 0.00 C ATOM 378 CE LYS A 25 -12.098 -2.663 -0.326 1.00 0.00 C ATOM 379 NZ LYS A 25 -12.919 -2.781 -1.555 1.00 0.00 N ATOM 0 H LYS A 25 -8.512 0.777 1.240 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.882 -1.882 2.267 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.306 -1.848 2.404 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -10.437 -1.148 0.803 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.934 -3.625 0.651 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.436 -3.901 1.511 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.153 -2.616 -1.238 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.750 -4.231 -0.910 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.592 -3.192 0.489 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -12.035 -1.615 -0.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.866 -2.388 -1.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.464 -2.255 -2.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -13.004 -3.783 -1.821 1.00 0.00 H new ATOM 393 N VAL A 26 -6.930 -2.398 0.010 1.00 0.00 N ATOM 394 CA VAL A 26 -6.189 -2.546 -1.233 1.00 0.00 C ATOM 395 C VAL A 26 -6.249 -3.977 -1.709 1.00 0.00 C ATOM 396 O VAL A 26 -6.227 -4.913 -0.902 1.00 0.00 O ATOM 397 CB VAL A 26 -4.698 -2.088 -1.114 1.00 0.00 C ATOM 398 CG1 VAL A 26 -4.582 -0.802 -0.325 1.00 0.00 C ATOM 399 CG2 VAL A 26 -3.836 -3.158 -0.492 1.00 0.00 C ATOM 0 H VAL A 26 -6.785 -3.147 0.687 1.00 0.00 H new ATOM 0 HA VAL A 26 -6.667 -1.891 -1.961 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.338 -1.908 -2.127 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.534 -0.509 -0.259 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.148 -0.016 -0.825 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.980 -0.954 0.678 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.807 -2.804 -0.426 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.206 -3.388 0.507 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.871 -4.057 -1.107 1.00 0.00 H new ATOM 409 N ILE A 27 -6.373 -4.159 -3.003 1.00 0.00 N ATOM 410 CA ILE A 27 -6.430 -5.480 -3.588 1.00 0.00 C ATOM 411 C ILE A 27 -5.329 -5.626 -4.619 1.00 0.00 C ATOM 412 O ILE A 27 -5.001 -4.676 -5.335 1.00 0.00 O ATOM 413 CB ILE A 27 -7.802 -5.716 -4.260 1.00 0.00 C ATOM 414 CG1 ILE A 27 -8.916 -5.470 -3.250 1.00 0.00 C ATOM 415 CG2 ILE A 27 -7.897 -7.134 -4.819 1.00 0.00 C ATOM 416 CD1 ILE A 27 -10.269 -5.250 -3.875 1.00 0.00 C ATOM 0 H ILE A 27 -6.437 -3.398 -3.679 1.00 0.00 H new ATOM 0 HA ILE A 27 -6.295 -6.219 -2.798 1.00 0.00 H new ATOM 0 HB ILE A 27 -7.909 -5.018 -5.091 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.974 -6.322 -2.573 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -8.660 -4.600 -2.646 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -8.871 -7.276 -5.287 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -7.113 -7.286 -5.561 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.775 -7.853 -4.009 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -11.008 -5.082 -3.092 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -10.230 -4.380 -4.530 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -10.549 -6.129 -4.456 1.00 0.00 H new ATOM 428 N GLY A 28 -4.744 -6.797 -4.691 1.00 0.00 N ATOM 429 CA GLY A 28 -3.692 -7.022 -5.644 1.00 0.00 C ATOM 430 C GLY A 28 -4.019 -8.146 -6.583 1.00 0.00 C ATOM 431 O GLY A 28 -4.995 -8.868 -6.379 1.00 0.00 O ATOM 0 H GLY A 28 -4.977 -7.600 -4.106 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.519 -6.110 -6.216 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.766 -7.248 -5.116 1.00 0.00 H new ATOM 435 N GLN A 29 -3.188 -8.325 -7.603 1.00 0.00 N ATOM 436 CA GLN A 29 -3.382 -9.380 -8.606 1.00 0.00 C ATOM 437 C GLN A 29 -3.271 -10.779 -7.988 1.00 0.00 C ATOM 438 O GLN A 29 -3.467 -11.795 -8.659 1.00 0.00 O ATOM 439 CB GLN A 29 -2.372 -9.221 -9.753 1.00 0.00 C ATOM 440 CG GLN A 29 -0.939 -9.664 -9.437 1.00 0.00 C ATOM 441 CD GLN A 29 -0.288 -8.894 -8.297 1.00 0.00 C ATOM 442 OE1 GLN A 29 0.260 -7.824 -8.493 1.00 0.00 O ATOM 443 NE2 GLN A 29 -0.313 -9.462 -7.111 1.00 0.00 N ATOM 0 H GLN A 29 -2.362 -7.748 -7.763 1.00 0.00 H new ATOM 0 HA GLN A 29 -4.391 -9.274 -9.004 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.729 -9.792 -10.610 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -2.352 -8.173 -10.053 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -0.945 -10.725 -9.188 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -0.329 -9.550 -10.333 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -0.782 -10.359 -6.985 1.00 0.00 H new ATOM 0 HE22 GLN A 29 0.136 -9.005 -6.317 1.00 0.00 H new ATOM 452 N ASP A 30 -2.954 -10.827 -6.704 1.00 0.00 N ATOM 453 CA ASP A 30 -2.839 -12.079 -5.980 1.00 0.00 C ATOM 454 C ASP A 30 -4.222 -12.530 -5.521 1.00 0.00 C ATOM 455 O ASP A 30 -4.381 -13.596 -4.936 1.00 0.00 O ATOM 456 CB ASP A 30 -1.908 -11.900 -4.770 1.00 0.00 C ATOM 457 CG ASP A 30 -1.600 -13.204 -4.058 1.00 0.00 C ATOM 458 OD1 ASP A 30 -0.819 -14.013 -4.599 1.00 0.00 O ATOM 459 OD2 ASP A 30 -2.126 -13.417 -2.951 1.00 0.00 O ATOM 0 H ASP A 30 -2.770 -10.000 -6.137 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.416 -12.840 -6.636 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -0.975 -11.445 -5.101 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.368 -11.208 -4.065 1.00 0.00 H new ATOM 464 N SER A 31 -5.233 -11.683 -5.785 1.00 0.00 N ATOM 465 CA SER A 31 -6.625 -11.954 -5.412 1.00 0.00 C ATOM 466 C SER A 31 -6.803 -11.791 -3.907 1.00 0.00 C ATOM 467 O SER A 31 -7.827 -12.172 -3.330 1.00 0.00 O ATOM 468 CB SER A 31 -7.055 -13.361 -5.877 1.00 0.00 C ATOM 469 OG SER A 31 -8.448 -13.575 -5.699 1.00 0.00 O ATOM 0 H SER A 31 -5.103 -10.792 -6.264 1.00 0.00 H new ATOM 0 HA SER A 31 -7.269 -11.232 -5.914 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.799 -13.490 -6.929 1.00 0.00 H new ATOM 0 HB3 SER A 31 -6.498 -14.114 -5.319 1.00 0.00 H new ATOM 0 HG SER A 31 -8.723 -13.227 -4.825 1.00 0.00 H new ATOM 475 N SER A 32 -5.807 -11.201 -3.278 1.00 0.00 N ATOM 476 CA SER A 32 -5.819 -10.969 -1.859 1.00 0.00 C ATOM 477 C SER A 32 -6.032 -9.486 -1.576 1.00 0.00 C ATOM 478 O SER A 32 -5.746 -8.629 -2.429 1.00 0.00 O ATOM 479 CB SER A 32 -4.500 -11.453 -1.259 1.00 0.00 C ATOM 480 OG SER A 32 -4.300 -12.835 -1.539 1.00 0.00 O ATOM 0 H SER A 32 -4.963 -10.869 -3.746 1.00 0.00 H new ATOM 0 HA SER A 32 -6.639 -11.523 -1.401 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.673 -10.870 -1.666 1.00 0.00 H new ATOM 0 HB3 SER A 32 -4.503 -11.291 -0.181 1.00 0.00 H new ATOM 0 HG SER A 32 -3.655 -12.931 -2.270 1.00 0.00 H new ATOM 486 N GLU A 33 -6.545 -9.170 -0.397 1.00 0.00 N ATOM 487 CA GLU A 33 -6.795 -7.792 -0.025 1.00 0.00 C ATOM 488 C GLU A 33 -6.429 -7.568 1.431 1.00 0.00 C ATOM 489 O GLU A 33 -6.390 -8.507 2.224 1.00 0.00 O ATOM 490 CB GLU A 33 -8.270 -7.424 -0.261 1.00 0.00 C ATOM 491 CG GLU A 33 -9.241 -8.080 0.709 1.00 0.00 C ATOM 492 CD GLU A 33 -10.683 -7.722 0.426 1.00 0.00 C ATOM 493 OE1 GLU A 33 -11.301 -8.371 -0.438 1.00 0.00 O ATOM 494 OE2 GLU A 33 -11.209 -6.785 1.073 1.00 0.00 O ATOM 0 H GLU A 33 -6.796 -9.853 0.318 1.00 0.00 H new ATOM 0 HA GLU A 33 -6.174 -7.150 -0.650 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -8.378 -6.342 -0.189 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -8.544 -7.705 -1.278 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -9.123 -9.162 0.658 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -8.990 -7.780 1.726 1.00 0.00 H new ATOM 501 N ILE A 34 -6.156 -6.333 1.787 1.00 0.00 N ATOM 502 CA ILE A 34 -5.825 -5.992 3.158 1.00 0.00 C ATOM 503 C ILE A 34 -6.557 -4.717 3.565 1.00 0.00 C ATOM 504 O ILE A 34 -6.755 -3.804 2.747 1.00 0.00 O ATOM 505 CB ILE A 34 -4.286 -5.802 3.359 1.00 0.00 C ATOM 506 CG1 ILE A 34 -3.929 -5.608 4.839 1.00 0.00 C ATOM 507 CG2 ILE A 34 -3.772 -4.644 2.544 1.00 0.00 C ATOM 508 CD1 ILE A 34 -3.755 -6.901 5.601 1.00 0.00 C ATOM 0 H ILE A 34 -6.156 -5.541 1.144 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.142 -6.822 3.789 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.802 -6.715 3.011 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.007 -5.030 4.908 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.711 -5.018 5.317 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.699 -4.535 2.703 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.965 -4.829 1.487 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.279 -3.729 2.851 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.504 -6.681 6.639 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.683 -7.472 5.565 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.952 -7.484 5.150 1.00 0.00 H new ATOM 520 N HIS A 35 -7.008 -4.673 4.802 1.00 0.00 N ATOM 521 CA HIS A 35 -7.669 -3.498 5.349 1.00 0.00 C ATOM 522 C HIS A 35 -6.791 -2.930 6.435 1.00 0.00 C ATOM 523 O HIS A 35 -6.286 -3.669 7.277 1.00 0.00 O ATOM 524 CB HIS A 35 -9.048 -3.850 5.936 1.00 0.00 C ATOM 525 CG HIS A 35 -10.045 -4.385 4.942 1.00 0.00 C ATOM 526 ND1 HIS A 35 -11.401 -4.438 5.189 1.00 0.00 N ATOM 527 CD2 HIS A 35 -9.877 -4.898 3.703 1.00 0.00 C ATOM 528 CE1 HIS A 35 -12.017 -4.961 4.147 1.00 0.00 C ATOM 529 NE2 HIS A 35 -11.113 -5.247 3.230 1.00 0.00 N ATOM 0 H HIS A 35 -6.928 -5.449 5.459 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.824 -2.772 4.551 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.912 -4.589 6.725 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.466 -2.958 6.403 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -8.938 -5.012 3.181 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -13.081 -5.127 4.059 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -11.304 -5.661 2.317 1.00 0.00 H new ATOM 538 N PHE A 36 -6.589 -1.637 6.432 1.00 0.00 N ATOM 539 CA PHE A 36 -5.708 -1.027 7.417 1.00 0.00 C ATOM 540 C PHE A 36 -6.210 0.328 7.867 1.00 0.00 C ATOM 541 O PHE A 36 -6.893 1.035 7.126 1.00 0.00 O ATOM 542 CB PHE A 36 -4.272 -0.913 6.870 1.00 0.00 C ATOM 543 CG PHE A 36 -4.195 -0.469 5.441 1.00 0.00 C ATOM 544 CD1 PHE A 36 -4.284 0.869 5.105 1.00 0.00 C ATOM 545 CD2 PHE A 36 -4.031 -1.398 4.432 1.00 0.00 C ATOM 546 CE1 PHE A 36 -4.210 1.267 3.791 1.00 0.00 C ATOM 547 CE2 PHE A 36 -3.959 -1.004 3.120 1.00 0.00 C ATOM 548 CZ PHE A 36 -4.049 0.332 2.797 1.00 0.00 C ATOM 0 H PHE A 36 -7.013 -0.986 5.771 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.702 -1.681 8.289 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -3.714 -0.210 7.488 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -3.780 -1.881 6.965 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -4.413 1.608 5.882 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.959 -2.447 4.679 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.278 2.315 3.540 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -3.832 -1.741 2.341 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.993 0.644 1.765 1.00 0.00 H new ATOM 584 N VAL A 38 -4.714 3.672 8.912 1.00 0.00 N ATOM 585 CA VAL A 38 -3.522 4.500 8.966 1.00 0.00 C ATOM 586 C VAL A 38 -3.851 5.890 9.474 1.00 0.00 C ATOM 587 O VAL A 38 -4.986 6.177 9.839 1.00 0.00 O ATOM 588 CB VAL A 38 -2.830 4.611 7.586 1.00 0.00 C ATOM 589 CG1 VAL A 38 -2.394 3.246 7.089 1.00 0.00 C ATOM 590 CG2 VAL A 38 -3.740 5.290 6.572 1.00 0.00 C ATOM 0 HA VAL A 38 -2.834 4.013 9.657 1.00 0.00 H new ATOM 0 HB VAL A 38 -1.940 5.229 7.706 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.910 3.350 6.118 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.692 2.807 7.799 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -3.265 2.598 6.993 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -3.229 5.355 5.611 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.655 4.709 6.458 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -3.988 6.293 6.920 1.00 0.00 H new ATOM 600 N LYS A 39 -2.859 6.749 9.489 1.00 0.00 N ATOM 601 CA LYS A 39 -3.033 8.113 9.951 1.00 0.00 C ATOM 602 C LYS A 39 -3.338 9.014 8.765 1.00 0.00 C ATOM 603 O LYS A 39 -3.123 8.623 7.614 1.00 0.00 O ATOM 604 CB LYS A 39 -1.766 8.602 10.668 1.00 0.00 C ATOM 605 CG LYS A 39 -1.420 7.835 11.943 1.00 0.00 C ATOM 606 CD LYS A 39 -2.431 8.097 13.053 1.00 0.00 C ATOM 607 CE LYS A 39 -2.017 7.430 14.357 1.00 0.00 C ATOM 608 NZ LYS A 39 -2.087 5.949 14.276 1.00 0.00 N ATOM 0 H LYS A 39 -1.911 6.527 9.184 1.00 0.00 H new ATOM 0 HA LYS A 39 -3.864 8.146 10.656 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -0.925 8.533 9.978 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -1.889 9.656 10.916 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -1.386 6.767 11.727 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -0.425 8.123 12.282 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -2.531 9.171 13.209 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -3.410 7.727 12.749 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -1.000 7.731 14.610 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -2.663 7.779 15.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -1.862 5.539 15.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -3.046 5.662 13.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -1.402 5.607 13.572 1.00 0.00 H new ATOM 622 N MET A 40 -3.849 10.216 9.033 1.00 0.00 N ATOM 623 CA MET A 40 -4.134 11.183 7.971 1.00 0.00 C ATOM 624 C MET A 40 -2.861 11.454 7.191 1.00 0.00 C ATOM 625 O MET A 40 -2.853 11.527 5.962 1.00 0.00 O ATOM 626 CB MET A 40 -4.673 12.486 8.571 1.00 0.00 C ATOM 627 CG MET A 40 -5.105 13.536 7.546 1.00 0.00 C ATOM 628 SD MET A 40 -6.522 13.022 6.541 1.00 0.00 S ATOM 629 CE MET A 40 -5.709 12.350 5.089 1.00 0.00 C ATOM 0 H MET A 40 -4.074 10.543 9.973 1.00 0.00 H new ATOM 0 HA MET A 40 -4.891 10.774 7.302 1.00 0.00 H new ATOM 0 HB2 MET A 40 -5.525 12.250 9.209 1.00 0.00 H new ATOM 0 HB3 MET A 40 -3.905 12.919 9.212 1.00 0.00 H new ATOM 0 HG2 MET A 40 -5.355 14.460 8.067 1.00 0.00 H new ATOM 0 HG3 MET A 40 -4.264 13.758 6.889 1.00 0.00 H new ATOM 0 HE1 MET A 40 -6.349 12.488 4.217 1.00 0.00 H new ATOM 0 HE2 MET A 40 -4.763 12.867 4.930 1.00 0.00 H new ATOM 0 HE3 MET A 40 -5.521 11.286 5.237 1.00 0.00 H new ATOM 639 N THR A 41 -1.777 11.599 7.911 1.00 0.00 N ATOM 640 CA THR A 41 -0.505 11.797 7.293 1.00 0.00 C ATOM 641 C THR A 41 0.461 10.714 7.721 1.00 0.00 C ATOM 642 O THR A 41 0.764 10.559 8.905 1.00 0.00 O ATOM 643 CB THR A 41 0.055 13.182 7.637 1.00 0.00 C ATOM 644 OG1 THR A 41 0.177 13.315 9.065 1.00 0.00 O ATOM 645 CG2 THR A 41 -0.879 14.259 7.108 1.00 0.00 C ATOM 0 H THR A 41 -1.758 11.582 8.931 1.00 0.00 H new ATOM 0 HA THR A 41 -0.635 11.741 6.212 1.00 0.00 H new ATOM 0 HB THR A 41 1.036 13.295 7.176 1.00 0.00 H new ATOM 0 HG1 THR A 41 0.344 12.435 9.462 1.00 0.00 H new ATOM 0 HG21 THR A 41 -0.478 15.242 7.355 1.00 0.00 H new ATOM 0 HG22 THR A 41 -0.968 14.164 6.026 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.862 14.144 7.564 1.00 0.00 H new ATOM 653 N THR A 42 0.931 9.954 6.759 1.00 0.00 N ATOM 654 CA THR A 42 1.853 8.880 7.003 1.00 0.00 C ATOM 655 C THR A 42 2.322 8.333 5.667 1.00 0.00 C ATOM 656 O THR A 42 1.762 8.671 4.623 1.00 0.00 O ATOM 657 CB THR A 42 1.184 7.746 7.825 1.00 0.00 C ATOM 658 OG1 THR A 42 2.171 6.816 8.297 1.00 0.00 O ATOM 659 CG2 THR A 42 0.161 7.001 6.978 1.00 0.00 C ATOM 0 H THR A 42 0.679 10.069 5.777 1.00 0.00 H new ATOM 0 HA THR A 42 2.697 9.259 7.578 1.00 0.00 H new ATOM 0 HB THR A 42 0.681 8.203 8.677 1.00 0.00 H new ATOM 0 HG1 THR A 42 1.733 6.109 8.815 1.00 0.00 H new ATOM 0 HG21 THR A 42 -0.297 6.210 7.572 1.00 0.00 H new ATOM 0 HG22 THR A 42 -0.609 7.696 6.643 1.00 0.00 H new ATOM 0 HG23 THR A 42 0.656 6.563 6.111 1.00 0.00 H new ATOM 667 N HIS A 43 3.327 7.498 5.680 1.00 0.00 N ATOM 668 CA HIS A 43 3.800 6.889 4.459 1.00 0.00 C ATOM 669 C HIS A 43 3.098 5.559 4.248 1.00 0.00 C ATOM 670 O HIS A 43 2.829 4.825 5.201 1.00 0.00 O ATOM 671 CB HIS A 43 5.317 6.709 4.490 1.00 0.00 C ATOM 672 CG HIS A 43 6.071 8.001 4.525 1.00 0.00 C ATOM 673 ND1 HIS A 43 6.159 8.997 3.616 1.00 0.00 N flip ATOM 674 CD2 HIS A 43 6.849 8.390 5.587 1.00 0.00 C flip ATOM 675 CE1 HIS A 43 6.977 9.958 4.144 1.00 0.00 C flip ATOM 676 NE2 HIS A 43 7.379 9.566 5.334 1.00 0.00 N flip ATOM 0 H HIS A 43 3.835 7.222 6.520 1.00 0.00 H new ATOM 0 HA HIS A 43 3.566 7.547 3.622 1.00 0.00 H new ATOM 0 HB2 HIS A 43 5.587 6.116 5.364 1.00 0.00 H new ATOM 0 HB3 HIS A 43 5.626 6.141 3.612 1.00 0.00 H new ATOM 0 HD1 HIS A 43 5.701 9.027 2.705 1.00 0.00 H new ATOM 0 HD2 HIS A 43 7.002 7.818 6.490 1.00 0.00 H new ATOM 0 HE1 HIS A 43 7.248 10.886 3.663 1.00 0.00 H new ATOM 685 N LEU A 44 2.802 5.241 3.006 1.00 0.00 N ATOM 686 CA LEU A 44 2.071 4.018 2.681 1.00 0.00 C ATOM 687 C LEU A 44 2.928 2.760 2.842 1.00 0.00 C ATOM 688 O LEU A 44 2.430 1.637 2.757 1.00 0.00 O ATOM 689 CB LEU A 44 1.471 4.093 1.279 1.00 0.00 C ATOM 690 CG LEU A 44 0.462 5.227 1.054 1.00 0.00 C ATOM 691 CD1 LEU A 44 -0.263 5.045 -0.261 1.00 0.00 C ATOM 692 CD2 LEU A 44 -0.533 5.320 2.205 1.00 0.00 C ATOM 0 H LEU A 44 3.054 5.809 2.197 1.00 0.00 H new ATOM 0 HA LEU A 44 1.257 3.940 3.402 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.283 4.204 0.560 1.00 0.00 H new ATOM 0 HB3 LEU A 44 0.980 3.144 1.061 1.00 0.00 H new ATOM 0 HG LEU A 44 1.019 6.163 1.016 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -0.973 5.860 -0.401 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.459 5.049 -1.078 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.797 4.095 -0.253 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -1.234 6.133 2.015 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.080 4.381 2.290 1.00 0.00 H new ATOM 0 HD23 LEU A 44 0.003 5.513 3.134 1.00 0.00 H new ATOM 704 N LYS A 45 4.218 2.940 3.067 1.00 0.00 N ATOM 705 CA LYS A 45 5.122 1.815 3.254 1.00 0.00 C ATOM 706 C LYS A 45 4.670 0.963 4.454 1.00 0.00 C ATOM 707 O LYS A 45 4.872 -0.248 4.485 1.00 0.00 O ATOM 708 CB LYS A 45 6.557 2.328 3.443 1.00 0.00 C ATOM 709 CG LYS A 45 7.640 1.261 3.305 1.00 0.00 C ATOM 710 CD LYS A 45 7.936 0.550 4.622 1.00 0.00 C ATOM 711 CE LYS A 45 8.478 1.507 5.678 1.00 0.00 C ATOM 712 NZ LYS A 45 8.820 0.805 6.941 1.00 0.00 N ATOM 0 H LYS A 45 4.665 3.855 3.125 1.00 0.00 H new ATOM 0 HA LYS A 45 5.099 1.181 2.368 1.00 0.00 H new ATOM 0 HB2 LYS A 45 6.746 3.115 2.713 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.638 2.783 4.430 1.00 0.00 H new ATOM 0 HG2 LYS A 45 7.328 0.527 2.562 1.00 0.00 H new ATOM 0 HG3 LYS A 45 8.554 1.723 2.933 1.00 0.00 H new ATOM 0 HD2 LYS A 45 7.025 0.079 4.993 1.00 0.00 H new ATOM 0 HD3 LYS A 45 8.659 -0.247 4.449 1.00 0.00 H new ATOM 0 HE2 LYS A 45 9.364 2.010 5.291 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.737 2.280 5.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 9.278 1.471 7.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.952 0.433 7.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 9.469 0.019 6.736 1.00 0.00 H new ATOM 726 N LYS A 46 4.022 1.608 5.418 1.00 0.00 N ATOM 727 CA LYS A 46 3.504 0.942 6.595 1.00 0.00 C ATOM 728 C LYS A 46 2.459 -0.115 6.224 1.00 0.00 C ATOM 729 O LYS A 46 2.427 -1.216 6.793 1.00 0.00 O ATOM 730 CB LYS A 46 2.905 1.989 7.537 1.00 0.00 C ATOM 731 CG LYS A 46 2.073 1.425 8.661 1.00 0.00 C ATOM 732 CD LYS A 46 0.583 1.546 8.369 1.00 0.00 C ATOM 733 CE LYS A 46 -0.250 1.136 9.572 1.00 0.00 C ATOM 734 NZ LYS A 46 0.057 1.966 10.770 1.00 0.00 N ATOM 0 H LYS A 46 3.843 2.612 5.399 1.00 0.00 H new ATOM 0 HA LYS A 46 4.321 0.424 7.097 1.00 0.00 H new ATOM 0 HB2 LYS A 46 3.716 2.579 7.964 1.00 0.00 H new ATOM 0 HB3 LYS A 46 2.287 2.672 6.953 1.00 0.00 H new ATOM 0 HG2 LYS A 46 2.331 0.377 8.815 1.00 0.00 H new ATOM 0 HG3 LYS A 46 2.307 1.950 9.587 1.00 0.00 H new ATOM 0 HD2 LYS A 46 0.346 2.574 8.093 1.00 0.00 H new ATOM 0 HD3 LYS A 46 0.325 0.920 7.515 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -1.309 1.228 9.329 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -0.065 0.086 9.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -0.730 1.903 11.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 0.928 1.619 11.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 0.188 2.957 10.482 1.00 0.00 H new ATOM 748 N LEU A 47 1.608 0.209 5.268 1.00 0.00 N ATOM 749 CA LEU A 47 0.574 -0.715 4.846 1.00 0.00 C ATOM 750 C LEU A 47 1.185 -1.832 4.019 1.00 0.00 C ATOM 751 O LEU A 47 0.694 -2.958 4.025 1.00 0.00 O ATOM 752 CB LEU A 47 -0.533 0.012 4.073 1.00 0.00 C ATOM 753 CG LEU A 47 -0.229 0.375 2.623 1.00 0.00 C ATOM 754 CD1 LEU A 47 -0.660 -0.735 1.685 1.00 0.00 C ATOM 755 CD2 LEU A 47 -0.897 1.670 2.254 1.00 0.00 C ATOM 0 H LEU A 47 1.613 1.100 4.772 1.00 0.00 H new ATOM 0 HA LEU A 47 0.114 -1.154 5.731 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.426 -0.613 4.088 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.777 0.929 4.610 1.00 0.00 H new ATOM 0 HG LEU A 47 0.849 0.501 2.523 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -0.432 -0.452 0.657 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.126 -1.651 1.936 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.732 -0.901 1.787 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -0.670 1.914 1.216 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.976 1.571 2.375 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -0.531 2.466 2.902 1.00 0.00 H new ATOM 767 N LYS A 48 2.277 -1.519 3.300 1.00 0.00 N ATOM 768 CA LYS A 48 2.991 -2.537 2.527 1.00 0.00 C ATOM 769 C LYS A 48 3.432 -3.656 3.449 1.00 0.00 C ATOM 770 O LYS A 48 3.152 -4.831 3.208 1.00 0.00 O ATOM 771 CB LYS A 48 4.225 -1.953 1.834 1.00 0.00 C ATOM 772 CG LYS A 48 4.023 -1.550 0.382 1.00 0.00 C ATOM 773 CD LYS A 48 3.277 -0.238 0.233 1.00 0.00 C ATOM 774 CE LYS A 48 3.363 0.270 -1.197 1.00 0.00 C ATOM 775 NZ LYS A 48 4.721 0.051 -1.789 1.00 0.00 N ATOM 0 H LYS A 48 2.676 -0.582 3.241 1.00 0.00 H new ATOM 0 HA LYS A 48 2.311 -2.915 1.764 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.557 -1.079 2.394 1.00 0.00 H new ATOM 0 HB3 LYS A 48 5.030 -2.686 1.882 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.994 -1.467 -0.106 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.473 -2.336 -0.135 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.233 -0.374 0.514 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.696 0.503 0.913 1.00 0.00 H new ATOM 0 HE2 LYS A 48 2.615 -0.237 -1.807 1.00 0.00 H new ATOM 0 HE3 LYS A 48 3.125 1.333 -1.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 4.879 0.733 -2.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 5.445 0.184 -1.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 4.783 -0.916 -2.166 1.00 0.00 H new ATOM 789 N GLU A 49 4.139 -3.285 4.511 1.00 0.00 N ATOM 790 CA GLU A 49 4.583 -4.240 5.512 1.00 0.00 C ATOM 791 C GLU A 49 3.422 -5.040 6.031 1.00 0.00 C ATOM 792 O GLU A 49 3.451 -6.258 6.034 1.00 0.00 O ATOM 793 CB GLU A 49 5.254 -3.518 6.661 1.00 0.00 C ATOM 794 CG GLU A 49 6.392 -2.648 6.218 1.00 0.00 C ATOM 795 CD GLU A 49 7.158 -2.057 7.373 1.00 0.00 C ATOM 796 OE1 GLU A 49 7.983 -2.768 7.972 1.00 0.00 O ATOM 797 OE2 GLU A 49 6.942 -0.869 7.689 1.00 0.00 O ATOM 0 H GLU A 49 4.417 -2.322 4.699 1.00 0.00 H new ATOM 0 HA GLU A 49 5.298 -4.917 5.044 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.516 -2.906 7.180 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.622 -4.251 7.379 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.072 -3.234 5.599 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.006 -1.842 5.594 1.00 0.00 H new ATOM 804 N SER A 50 2.382 -4.346 6.451 1.00 0.00 N ATOM 805 CA SER A 50 1.187 -4.985 6.975 1.00 0.00 C ATOM 806 C SER A 50 0.627 -6.009 5.975 1.00 0.00 C ATOM 807 O SER A 50 0.140 -7.076 6.358 1.00 0.00 O ATOM 808 CB SER A 50 0.137 -3.925 7.304 1.00 0.00 C ATOM 809 OG SER A 50 0.676 -2.933 8.174 1.00 0.00 O ATOM 0 H SER A 50 2.340 -3.327 6.439 1.00 0.00 H new ATOM 0 HA SER A 50 1.450 -5.521 7.887 1.00 0.00 H new ATOM 0 HB2 SER A 50 -0.214 -3.457 6.385 1.00 0.00 H new ATOM 0 HB3 SER A 50 -0.727 -4.396 7.773 1.00 0.00 H new ATOM 0 HG SER A 50 1.206 -2.294 7.653 1.00 0.00 H new ATOM 815 N TYR A 51 0.722 -5.689 4.691 1.00 0.00 N ATOM 816 CA TYR A 51 0.242 -6.578 3.638 1.00 0.00 C ATOM 817 C TYR A 51 1.126 -7.828 3.563 1.00 0.00 C ATOM 818 O TYR A 51 0.636 -8.959 3.613 1.00 0.00 O ATOM 819 CB TYR A 51 0.234 -5.843 2.282 1.00 0.00 C ATOM 820 CG TYR A 51 -0.586 -6.513 1.183 1.00 0.00 C ATOM 821 CD1 TYR A 51 -0.416 -7.852 0.870 1.00 0.00 C ATOM 822 CD2 TYR A 51 -1.525 -5.794 0.462 1.00 0.00 C ATOM 823 CE1 TYR A 51 -1.155 -8.455 -0.126 1.00 0.00 C ATOM 824 CE2 TYR A 51 -2.273 -6.392 -0.543 1.00 0.00 C ATOM 825 CZ TYR A 51 -2.081 -7.723 -0.828 1.00 0.00 C ATOM 826 OH TYR A 51 -2.814 -8.324 -1.827 1.00 0.00 O ATOM 0 H TYR A 51 1.129 -4.817 4.352 1.00 0.00 H new ATOM 0 HA TYR A 51 -0.778 -6.884 3.872 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -0.150 -4.835 2.436 1.00 0.00 H new ATOM 0 HB3 TYR A 51 1.263 -5.743 1.935 1.00 0.00 H new ATOM 0 HD1 TYR A 51 0.310 -8.435 1.417 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -1.678 -4.749 0.686 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -1.006 -9.500 -0.353 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -3.000 -5.816 -1.097 1.00 0.00 H new ATOM 0 HH TYR A 51 -3.762 -8.102 -1.716 1.00 0.00 H new ATOM 836 N CYS A 52 2.429 -7.622 3.458 1.00 0.00 N ATOM 837 CA CYS A 52 3.379 -8.726 3.373 1.00 0.00 C ATOM 838 C CYS A 52 3.381 -9.561 4.657 1.00 0.00 C ATOM 839 O CYS A 52 3.577 -10.760 4.626 1.00 0.00 O ATOM 840 CB CYS A 52 4.794 -8.199 3.063 1.00 0.00 C ATOM 841 SG CYS A 52 6.078 -9.468 3.001 1.00 0.00 S ATOM 0 H CYS A 52 2.857 -6.697 3.429 1.00 0.00 H new ATOM 0 HA CYS A 52 3.064 -9.376 2.556 1.00 0.00 H new ATOM 0 HB2 CYS A 52 4.771 -7.678 2.106 1.00 0.00 H new ATOM 0 HB3 CYS A 52 5.066 -7.463 3.820 1.00 0.00 H new ATOM 0 HG CYS A 52 5.966 -10.145 1.897 1.00 0.00 H new ATOM 847 N GLN A 53 3.136 -8.921 5.781 1.00 0.00 N ATOM 848 CA GLN A 53 3.123 -9.609 7.068 1.00 0.00 C ATOM 849 C GLN A 53 1.877 -10.472 7.232 1.00 0.00 C ATOM 850 O GLN A 53 1.912 -11.525 7.865 1.00 0.00 O ATOM 851 CB GLN A 53 3.217 -8.596 8.204 1.00 0.00 C ATOM 852 CG GLN A 53 4.555 -7.881 8.271 1.00 0.00 C ATOM 853 CD GLN A 53 5.643 -8.743 8.873 1.00 0.00 C ATOM 854 OE1 GLN A 53 5.850 -8.737 10.085 1.00 0.00 O ATOM 855 NE2 GLN A 53 6.340 -9.489 8.038 1.00 0.00 N ATOM 0 H GLN A 53 2.942 -7.921 5.836 1.00 0.00 H new ATOM 0 HA GLN A 53 3.989 -10.270 7.102 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.425 -7.857 8.087 1.00 0.00 H new ATOM 0 HB3 GLN A 53 3.039 -9.106 9.151 1.00 0.00 H new ATOM 0 HG2 GLN A 53 4.851 -7.576 7.267 1.00 0.00 H new ATOM 0 HG3 GLN A 53 4.448 -6.971 8.862 1.00 0.00 H new ATOM 0 HE21 GLN A 53 6.135 -9.464 7.039 1.00 0.00 H new ATOM 0 HE22 GLN A 53 7.084 -10.091 8.391 1.00 0.00 H new ATOM 864 N ARG A 54 0.773 -10.028 6.662 1.00 0.00 N ATOM 865 CA ARG A 54 -0.481 -10.742 6.790 1.00 0.00 C ATOM 866 C ARG A 54 -0.622 -11.810 5.709 1.00 0.00 C ATOM 867 O ARG A 54 -0.865 -12.974 6.001 1.00 0.00 O ATOM 868 CB ARG A 54 -1.653 -9.760 6.715 1.00 0.00 C ATOM 869 CG ARG A 54 -3.022 -10.399 6.915 1.00 0.00 C ATOM 870 CD ARG A 54 -3.198 -10.918 8.335 1.00 0.00 C ATOM 871 NE ARG A 54 -3.257 -9.833 9.323 1.00 0.00 N ATOM 872 CZ ARG A 54 -2.681 -9.871 10.532 1.00 0.00 C ATOM 873 NH1 ARG A 54 -1.937 -10.914 10.896 1.00 0.00 N ATOM 874 NH2 ARG A 54 -2.850 -8.858 11.376 1.00 0.00 N ATOM 0 H ARG A 54 0.720 -9.175 6.105 1.00 0.00 H new ATOM 0 HA ARG A 54 -0.490 -11.240 7.759 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -1.512 -8.987 7.470 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -1.635 -9.265 5.744 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -3.800 -9.668 6.695 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -3.147 -11.220 6.209 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -4.112 -11.509 8.393 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -2.372 -11.585 8.580 1.00 0.00 H new ATOM 0 HE ARG A 54 -3.773 -8.990 9.071 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -1.802 -11.693 10.252 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -1.503 -10.933 11.819 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -3.417 -8.055 11.102 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -2.413 -8.883 12.297 1.00 0.00 H new ATOM 888 N GLN A 55 -0.444 -11.414 4.460 1.00 0.00 N ATOM 889 CA GLN A 55 -0.628 -12.326 3.334 1.00 0.00 C ATOM 890 C GLN A 55 0.641 -13.096 3.005 1.00 0.00 C ATOM 891 O GLN A 55 0.603 -14.089 2.278 1.00 0.00 O ATOM 892 CB GLN A 55 -1.117 -11.564 2.093 1.00 0.00 C ATOM 893 CG GLN A 55 -2.608 -11.228 2.106 1.00 0.00 C ATOM 894 CD GLN A 55 -2.989 -10.168 3.126 1.00 0.00 C ATOM 895 OE1 GLN A 55 -2.114 -9.209 3.350 1.00 0.00 O flip ATOM 896 NE2 GLN A 55 -4.075 -10.201 3.692 1.00 0.00 N flip ATOM 0 H GLN A 55 -0.172 -10.467 4.196 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.386 -13.050 3.633 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -0.549 -10.638 2.003 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -0.899 -12.159 1.206 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -2.903 -10.887 1.114 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -3.174 -12.137 2.311 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -4.730 -10.958 3.496 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -4.325 -9.471 4.360 1.00 0.00 H new ATOM 905 N GLY A 56 1.765 -12.645 3.540 1.00 0.00 N ATOM 906 CA GLY A 56 3.037 -13.308 3.286 1.00 0.00 C ATOM 907 C GLY A 56 3.413 -13.312 1.811 1.00 0.00 C ATOM 908 O GLY A 56 3.892 -14.316 1.285 1.00 0.00 O ATOM 0 H GLY A 56 1.824 -11.829 4.149 1.00 0.00 H new ATOM 0 HA2 GLY A 56 3.822 -12.810 3.855 1.00 0.00 H new ATOM 0 HA3 GLY A 56 2.985 -14.335 3.646 1.00 0.00 H new ATOM 912 N VAL A 57 3.193 -12.193 1.136 1.00 0.00 N ATOM 913 CA VAL A 57 3.497 -12.081 -0.288 1.00 0.00 C ATOM 914 C VAL A 57 4.566 -11.013 -0.529 1.00 0.00 C ATOM 915 O VAL A 57 4.733 -10.103 0.289 1.00 0.00 O ATOM 916 CB VAL A 57 2.227 -11.746 -1.122 1.00 0.00 C ATOM 917 CG1 VAL A 57 1.196 -12.855 -1.001 1.00 0.00 C ATOM 918 CG2 VAL A 57 1.630 -10.415 -0.693 1.00 0.00 C ATOM 0 H VAL A 57 2.804 -11.346 1.551 1.00 0.00 H new ATOM 0 HA VAL A 57 3.874 -13.050 -0.614 1.00 0.00 H new ATOM 0 HB VAL A 57 2.524 -11.664 -2.168 1.00 0.00 H new ATOM 0 HG11 VAL A 57 0.316 -12.600 -1.592 1.00 0.00 H new ATOM 0 HG12 VAL A 57 1.621 -13.789 -1.368 1.00 0.00 H new ATOM 0 HG13 VAL A 57 0.909 -12.973 0.044 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.744 -10.204 -1.291 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.354 -10.463 0.360 1.00 0.00 H new ATOM 0 HG23 VAL A 57 2.364 -9.623 -0.840 1.00 0.00 H new ATOM 928 N PRO A 58 5.315 -11.119 -1.644 1.00 0.00 N ATOM 929 CA PRO A 58 6.369 -10.159 -1.982 1.00 0.00 C ATOM 930 C PRO A 58 5.811 -8.782 -2.343 1.00 0.00 C ATOM 931 O PRO A 58 5.215 -8.594 -3.395 1.00 0.00 O ATOM 932 CB PRO A 58 7.058 -10.795 -3.195 1.00 0.00 C ATOM 933 CG PRO A 58 6.026 -11.678 -3.800 1.00 0.00 C ATOM 934 CD PRO A 58 5.201 -12.191 -2.657 1.00 0.00 C ATOM 0 HA PRO A 58 7.039 -9.980 -1.141 1.00 0.00 H new ATOM 0 HB2 PRO A 58 7.393 -10.036 -3.902 1.00 0.00 H new ATOM 0 HB3 PRO A 58 7.939 -11.363 -2.896 1.00 0.00 H new ATOM 0 HG2 PRO A 58 5.409 -11.128 -4.511 1.00 0.00 H new ATOM 0 HG3 PRO A 58 6.488 -12.499 -4.348 1.00 0.00 H new ATOM 0 HD2 PRO A 58 4.165 -12.357 -2.952 1.00 0.00 H new ATOM 0 HD3 PRO A 58 5.581 -13.141 -2.281 1.00 0.00 H new ATOM 942 N MET A 59 6.002 -7.823 -1.457 1.00 0.00 N ATOM 943 CA MET A 59 5.507 -6.463 -1.657 1.00 0.00 C ATOM 944 C MET A 59 6.344 -5.673 -2.663 1.00 0.00 C ATOM 945 O MET A 59 5.968 -4.579 -3.067 1.00 0.00 O ATOM 946 CB MET A 59 5.418 -5.719 -0.324 1.00 0.00 C ATOM 947 CG MET A 59 4.196 -6.066 0.508 1.00 0.00 C ATOM 948 SD MET A 59 2.669 -5.278 -0.055 1.00 0.00 S ATOM 949 CE MET A 59 2.118 -6.397 -1.340 1.00 0.00 C ATOM 0 H MET A 59 6.503 -7.958 -0.579 1.00 0.00 H new ATOM 0 HA MET A 59 4.506 -6.551 -2.080 1.00 0.00 H new ATOM 0 HB2 MET A 59 6.313 -5.935 0.259 1.00 0.00 H new ATOM 0 HB3 MET A 59 5.417 -4.647 -0.520 1.00 0.00 H new ATOM 0 HG2 MET A 59 4.059 -7.147 0.498 1.00 0.00 H new ATOM 0 HG3 MET A 59 4.381 -5.777 1.543 1.00 0.00 H new ATOM 0 HE1 MET A 59 2.109 -5.876 -2.297 1.00 0.00 H new ATOM 0 HE2 MET A 59 2.796 -7.248 -1.397 1.00 0.00 H new ATOM 0 HE3 MET A 59 1.113 -6.749 -1.109 1.00 0.00 H new ATOM 959 N ASN A 60 7.484 -6.215 -3.058 1.00 0.00 N ATOM 960 CA ASN A 60 8.366 -5.526 -4.005 1.00 0.00 C ATOM 961 C ASN A 60 8.054 -5.907 -5.446 1.00 0.00 C ATOM 962 O ASN A 60 8.113 -5.076 -6.347 1.00 0.00 O ATOM 963 CB ASN A 60 9.825 -5.829 -3.696 1.00 0.00 C ATOM 964 CG ASN A 60 10.259 -5.220 -2.390 1.00 0.00 C ATOM 965 OD1 ASN A 60 10.790 -4.111 -2.355 1.00 0.00 O ATOM 966 ND2 ASN A 60 10.028 -5.928 -1.309 1.00 0.00 N ATOM 0 H ASN A 60 7.825 -7.124 -2.744 1.00 0.00 H new ATOM 0 HA ASN A 60 8.189 -4.456 -3.892 1.00 0.00 H new ATOM 0 HB2 ASN A 60 9.972 -6.908 -3.660 1.00 0.00 H new ATOM 0 HB3 ASN A 60 10.453 -5.448 -4.501 1.00 0.00 H new ATOM 0 HD21 ASN A 60 10.291 -5.562 -0.394 1.00 0.00 H new ATOM 0 HD22 ASN A 60 9.585 -6.844 -1.384 1.00 0.00 H new ATOM 973 N SER A 61 7.753 -7.185 -5.659 1.00 0.00 N ATOM 974 CA SER A 61 7.425 -7.714 -6.988 1.00 0.00 C ATOM 975 C SER A 61 6.281 -6.938 -7.670 1.00 0.00 C ATOM 976 O SER A 61 6.194 -6.881 -8.899 1.00 0.00 O ATOM 977 CB SER A 61 7.073 -9.189 -6.872 1.00 0.00 C ATOM 978 OG SER A 61 8.112 -9.901 -6.218 1.00 0.00 O ATOM 0 H SER A 61 7.728 -7.886 -4.919 1.00 0.00 H new ATOM 0 HA SER A 61 8.304 -7.590 -7.620 1.00 0.00 H new ATOM 0 HB2 SER A 61 6.142 -9.304 -6.318 1.00 0.00 H new ATOM 0 HB3 SER A 61 6.907 -9.608 -7.864 1.00 0.00 H new ATOM 0 HG SER A 61 7.868 -10.848 -6.151 1.00 0.00 H new ATOM 984 N LEU A 62 5.410 -6.357 -6.881 1.00 0.00 N ATOM 985 CA LEU A 62 4.312 -5.572 -7.400 1.00 0.00 C ATOM 986 C LEU A 62 4.342 -4.149 -6.839 1.00 0.00 C ATOM 987 O LEU A 62 5.091 -3.847 -5.910 1.00 0.00 O ATOM 988 CB LEU A 62 2.942 -6.256 -7.128 1.00 0.00 C ATOM 989 CG LEU A 62 2.756 -7.031 -5.803 1.00 0.00 C ATOM 990 CD1 LEU A 62 3.399 -8.406 -5.873 1.00 0.00 C ATOM 991 CD2 LEU A 62 3.284 -6.244 -4.618 1.00 0.00 C ATOM 0 H LEU A 62 5.440 -6.414 -5.863 1.00 0.00 H new ATOM 0 HA LEU A 62 4.434 -5.509 -8.481 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.172 -5.486 -7.173 1.00 0.00 H new ATOM 0 HB3 LEU A 62 2.748 -6.948 -7.947 1.00 0.00 H new ATOM 0 HG LEU A 62 1.685 -7.169 -5.656 1.00 0.00 H new ATOM 0 HD11 LEU A 62 3.251 -8.926 -4.926 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.941 -8.981 -6.678 1.00 0.00 H new ATOM 0 HD13 LEU A 62 4.467 -8.299 -6.065 1.00 0.00 H new ATOM 0 HD21 LEU A 62 3.136 -6.820 -3.704 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.347 -6.048 -4.756 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.748 -5.298 -4.542 1.00 0.00 H new ATOM 1003 N ARG A 63 3.533 -3.271 -7.402 1.00 0.00 N ATOM 1004 CA ARG A 63 3.482 -1.889 -6.946 1.00 0.00 C ATOM 1005 C ARG A 63 2.064 -1.503 -6.576 1.00 0.00 C ATOM 1006 O ARG A 63 1.121 -2.245 -6.835 1.00 0.00 O ATOM 1007 CB ARG A 63 4.036 -0.913 -7.998 1.00 0.00 C ATOM 1008 CG ARG A 63 3.237 -0.857 -9.290 1.00 0.00 C ATOM 1009 CD ARG A 63 3.672 -1.931 -10.267 1.00 0.00 C ATOM 1010 NE ARG A 63 2.834 -1.948 -11.469 1.00 0.00 N ATOM 1011 CZ ARG A 63 2.908 -1.054 -12.463 1.00 0.00 C ATOM 1012 NH1 ARG A 63 3.797 -0.066 -12.421 1.00 0.00 N ATOM 1013 NH2 ARG A 63 2.093 -1.154 -13.502 1.00 0.00 N ATOM 0 H ARG A 63 2.902 -3.487 -8.174 1.00 0.00 H new ATOM 0 HA ARG A 63 4.116 -1.819 -6.062 1.00 0.00 H new ATOM 0 HB2 ARG A 63 4.072 0.086 -7.564 1.00 0.00 H new ATOM 0 HB3 ARG A 63 5.062 -1.196 -8.232 1.00 0.00 H new ATOM 0 HG2 ARG A 63 2.177 -0.976 -9.067 1.00 0.00 H new ATOM 0 HG3 ARG A 63 3.358 0.124 -9.750 1.00 0.00 H new ATOM 0 HD2 ARG A 63 4.711 -1.764 -10.551 1.00 0.00 H new ATOM 0 HD3 ARG A 63 3.627 -2.905 -9.780 1.00 0.00 H new ATOM 0 HE ARG A 63 2.145 -2.695 -11.555 1.00 0.00 H new ATOM 0 HH11 ARG A 63 4.431 0.016 -11.626 1.00 0.00 H new ATOM 0 HH12 ARG A 63 3.845 0.610 -13.184 1.00 0.00 H new ATOM 0 HH21 ARG A 63 1.411 -1.911 -13.544 1.00 0.00 H new ATOM 0 HH22 ARG A 63 2.148 -0.474 -14.260 1.00 0.00 H new ATOM 1027 N PHE A 64 1.903 -0.320 -6.014 1.00 0.00 N ATOM 1028 CA PHE A 64 0.607 0.135 -5.544 1.00 0.00 C ATOM 1029 C PHE A 64 0.158 1.355 -6.326 1.00 0.00 C ATOM 1030 O PHE A 64 0.795 2.408 -6.282 1.00 0.00 O ATOM 1031 CB PHE A 64 0.670 0.450 -4.040 1.00 0.00 C ATOM 1032 CG PHE A 64 0.704 -0.771 -3.158 1.00 0.00 C ATOM 1033 CD1 PHE A 64 1.697 -1.728 -3.302 1.00 0.00 C ATOM 1034 CD2 PHE A 64 -0.253 -0.952 -2.179 1.00 0.00 C ATOM 1035 CE1 PHE A 64 1.728 -2.839 -2.490 1.00 0.00 C ATOM 1036 CE2 PHE A 64 -0.224 -2.063 -1.363 1.00 0.00 C ATOM 1037 CZ PHE A 64 0.766 -3.005 -1.518 1.00 0.00 C ATOM 0 H PHE A 64 2.660 0.349 -5.871 1.00 0.00 H new ATOM 0 HA PHE A 64 -0.122 -0.660 -5.703 1.00 0.00 H new ATOM 0 HB2 PHE A 64 1.556 1.053 -3.843 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -0.195 1.056 -3.770 1.00 0.00 H new ATOM 0 HD1 PHE A 64 2.455 -1.600 -4.060 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -1.032 -0.215 -2.051 1.00 0.00 H new ATOM 0 HE1 PHE A 64 2.505 -3.579 -2.615 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -0.979 -2.194 -0.602 1.00 0.00 H new ATOM 0 HZ PHE A 64 0.789 -3.875 -0.878 1.00 0.00 H new ATOM 1047 N LEU A 65 -0.919 1.207 -7.069 1.00 0.00 N ATOM 1048 CA LEU A 65 -1.460 2.294 -7.862 1.00 0.00 C ATOM 1049 C LEU A 65 -2.853 2.643 -7.397 1.00 0.00 C ATOM 1050 O LEU A 65 -3.677 1.774 -7.124 1.00 0.00 O ATOM 1051 CB LEU A 65 -1.485 1.929 -9.349 1.00 0.00 C ATOM 1052 CG LEU A 65 -0.156 1.443 -9.949 1.00 0.00 C ATOM 1053 CD1 LEU A 65 -0.315 1.129 -11.426 1.00 0.00 C ATOM 1054 CD2 LEU A 65 0.940 2.474 -9.744 1.00 0.00 C ATOM 0 H LEU A 65 -1.443 0.335 -7.141 1.00 0.00 H new ATOM 0 HA LEU A 65 -0.812 3.160 -7.729 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -2.234 1.151 -9.499 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -1.816 2.802 -9.911 1.00 0.00 H new ATOM 0 HG LEU A 65 0.131 0.529 -9.430 1.00 0.00 H new ATOM 0 HD11 LEU A 65 0.638 0.787 -11.830 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -1.065 0.348 -11.553 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -0.633 2.027 -11.957 1.00 0.00 H new ATOM 0 HD21 LEU A 65 1.870 2.107 -10.177 1.00 0.00 H new ATOM 0 HD22 LEU A 65 0.657 3.408 -10.230 1.00 0.00 H new ATOM 0 HD23 LEU A 65 1.080 2.649 -8.677 1.00 0.00 H new ATOM 1066 N PHE A 66 -3.117 3.912 -7.309 1.00 0.00 N ATOM 1067 CA PHE A 66 -4.405 4.399 -6.872 1.00 0.00 C ATOM 1068 C PHE A 66 -5.032 5.248 -7.948 1.00 0.00 C ATOM 1069 O PHE A 66 -4.617 6.371 -8.166 1.00 0.00 O ATOM 1070 CB PHE A 66 -4.255 5.213 -5.585 1.00 0.00 C ATOM 1071 CG PHE A 66 -5.494 5.969 -5.190 1.00 0.00 C ATOM 1072 CD1 PHE A 66 -6.737 5.365 -5.245 1.00 0.00 C ATOM 1073 CD2 PHE A 66 -5.410 7.283 -4.766 1.00 0.00 C ATOM 1074 CE1 PHE A 66 -7.869 6.052 -4.887 1.00 0.00 C ATOM 1075 CE2 PHE A 66 -6.544 7.981 -4.406 1.00 0.00 C ATOM 1076 CZ PHE A 66 -7.775 7.365 -4.466 1.00 0.00 C ATOM 0 H PHE A 66 -2.448 4.647 -7.537 1.00 0.00 H new ATOM 0 HA PHE A 66 -5.052 3.544 -6.674 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -3.978 4.541 -4.773 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -3.434 5.920 -5.708 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -6.817 4.339 -5.574 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -4.446 7.768 -4.716 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -8.833 5.567 -4.934 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -6.467 9.007 -4.078 1.00 0.00 H new ATOM 0 HZ PHE A 66 -8.665 7.908 -4.184 1.00 0.00 H new ATOM 1086 N GLU A 67 -6.021 4.690 -8.635 1.00 0.00 N ATOM 1087 CA GLU A 67 -6.764 5.375 -9.709 1.00 0.00 C ATOM 1088 C GLU A 67 -5.835 6.153 -10.673 1.00 0.00 C ATOM 1089 O GLU A 67 -6.193 7.207 -11.203 1.00 0.00 O ATOM 1090 CB GLU A 67 -7.869 6.280 -9.117 1.00 0.00 C ATOM 1091 CG GLU A 67 -7.373 7.485 -8.339 1.00 0.00 C ATOM 1092 CD GLU A 67 -8.505 8.401 -7.918 1.00 0.00 C ATOM 1093 OE1 GLU A 67 -9.396 7.952 -7.157 1.00 0.00 O ATOM 1094 OE2 GLU A 67 -8.530 9.567 -8.359 1.00 0.00 O ATOM 0 H GLU A 67 -6.341 3.736 -8.467 1.00 0.00 H new ATOM 0 HA GLU A 67 -7.245 4.605 -10.313 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -8.504 6.630 -9.931 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -8.496 5.677 -8.460 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -6.833 7.147 -7.454 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -6.664 8.044 -8.951 1.00 0.00 H new ATOM 1101 N GLY A 68 -4.652 5.600 -10.913 1.00 0.00 N ATOM 1102 CA GLY A 68 -3.695 6.222 -11.814 1.00 0.00 C ATOM 1103 C GLY A 68 -2.528 6.874 -11.085 1.00 0.00 C ATOM 1104 O GLY A 68 -1.637 7.450 -11.705 1.00 0.00 O ATOM 0 H GLY A 68 -4.335 4.725 -10.497 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -3.311 5.470 -12.503 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -4.206 6.974 -12.415 1.00 0.00 H new ATOM 1108 N GLN A 69 -2.518 6.776 -9.769 1.00 0.00 N ATOM 1109 CA GLN A 69 -1.462 7.353 -8.963 1.00 0.00 C ATOM 1110 C GLN A 69 -0.404 6.307 -8.680 1.00 0.00 C ATOM 1111 O GLN A 69 -0.725 5.158 -8.399 1.00 0.00 O ATOM 1112 CB GLN A 69 -2.033 7.874 -7.636 1.00 0.00 C ATOM 1113 CG GLN A 69 -2.969 9.070 -7.762 1.00 0.00 C ATOM 1114 CD GLN A 69 -2.248 10.409 -7.777 1.00 0.00 C ATOM 1115 OE1 GLN A 69 -1.038 10.444 -8.298 1.00 0.00 O flip ATOM 1116 NE2 GLN A 69 -2.780 11.411 -7.313 1.00 0.00 N flip ATOM 0 H GLN A 69 -3.240 6.296 -9.231 1.00 0.00 H new ATOM 0 HA GLN A 69 -1.016 8.183 -9.511 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -2.570 7.062 -7.145 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -1.204 8.148 -6.984 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -3.551 8.970 -8.678 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -3.676 9.057 -6.932 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -3.718 11.353 -6.916 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -2.285 12.303 -7.324 1.00 0.00 H new ATOM 1125 N ARG A 70 0.853 6.696 -8.752 1.00 0.00 N ATOM 1126 CA ARG A 70 1.939 5.780 -8.464 1.00 0.00 C ATOM 1127 C ARG A 70 2.413 5.944 -7.037 1.00 0.00 C ATOM 1128 O ARG A 70 2.821 7.028 -6.612 1.00 0.00 O ATOM 1129 CB ARG A 70 3.113 5.934 -9.449 1.00 0.00 C ATOM 1130 CG ARG A 70 3.541 7.366 -9.732 1.00 0.00 C ATOM 1131 CD ARG A 70 2.792 7.926 -10.929 1.00 0.00 C ATOM 1132 NE ARG A 70 3.059 7.150 -12.146 1.00 0.00 N ATOM 1133 CZ ARG A 70 2.686 7.510 -13.377 1.00 0.00 C ATOM 1134 NH1 ARG A 70 1.986 8.622 -13.569 1.00 0.00 N ATOM 1135 NH2 ARG A 70 3.000 6.741 -14.416 1.00 0.00 N ATOM 0 H ARG A 70 1.148 7.639 -9.007 1.00 0.00 H new ATOM 0 HA ARG A 70 1.547 4.771 -8.590 1.00 0.00 H new ATOM 0 HB2 ARG A 70 3.970 5.387 -9.055 1.00 0.00 H new ATOM 0 HB3 ARG A 70 2.839 5.461 -10.392 1.00 0.00 H new ATOM 0 HG2 ARG A 70 3.352 7.987 -8.856 1.00 0.00 H new ATOM 0 HG3 ARG A 70 4.614 7.399 -9.921 1.00 0.00 H new ATOM 0 HD2 ARG A 70 1.722 7.923 -10.723 1.00 0.00 H new ATOM 0 HD3 ARG A 70 3.083 8.964 -11.088 1.00 0.00 H new ATOM 0 HE ARG A 70 3.567 6.271 -12.044 1.00 0.00 H new ATOM 0 HH11 ARG A 70 1.730 9.207 -12.774 1.00 0.00 H new ATOM 0 HH12 ARG A 70 1.704 8.891 -14.512 1.00 0.00 H new ATOM 0 HH21 ARG A 70 3.525 5.878 -14.272 1.00 0.00 H new ATOM 0 HH22 ARG A 70 2.716 7.014 -15.357 1.00 0.00 H new ATOM 1149 N ILE A 71 2.324 4.878 -6.284 1.00 0.00 N ATOM 1150 CA ILE A 71 2.733 4.882 -4.899 1.00 0.00 C ATOM 1151 C ILE A 71 3.962 4.003 -4.696 1.00 0.00 C ATOM 1152 O ILE A 71 3.870 2.769 -4.689 1.00 0.00 O ATOM 1153 CB ILE A 71 1.601 4.384 -3.951 1.00 0.00 C ATOM 1154 CG1 ILE A 71 0.403 5.359 -3.929 1.00 0.00 C ATOM 1155 CG2 ILE A 71 2.141 4.171 -2.541 1.00 0.00 C ATOM 1156 CD1 ILE A 71 -0.502 5.279 -5.146 1.00 0.00 C ATOM 0 H ILE A 71 1.966 3.981 -6.612 1.00 0.00 H new ATOM 0 HA ILE A 71 2.967 5.917 -4.649 1.00 0.00 H new ATOM 0 HB ILE A 71 1.242 3.431 -4.340 1.00 0.00 H new ATOM 0 HG12 ILE A 71 -0.192 5.162 -3.037 1.00 0.00 H new ATOM 0 HG13 ILE A 71 0.782 6.377 -3.841 1.00 0.00 H new ATOM 0 HG21 ILE A 71 1.337 3.823 -1.892 1.00 0.00 H new ATOM 0 HG22 ILE A 71 2.936 3.426 -2.565 1.00 0.00 H new ATOM 0 HG23 ILE A 71 2.536 5.111 -2.157 1.00 0.00 H new ATOM 0 HD11 ILE A 71 -1.314 5.998 -5.043 1.00 0.00 H new ATOM 0 HD12 ILE A 71 0.074 5.507 -6.043 1.00 0.00 H new ATOM 0 HD13 ILE A 71 -0.916 4.274 -5.226 1.00 0.00 H new ATOM 1168 N ALA A 72 5.113 4.622 -4.537 1.00 0.00 N ATOM 1169 CA ALA A 72 6.322 3.877 -4.291 1.00 0.00 C ATOM 1170 C ALA A 72 6.774 4.050 -2.846 1.00 0.00 C ATOM 1171 O ALA A 72 7.684 4.814 -2.554 1.00 0.00 O ATOM 1172 CB ALA A 72 7.420 4.296 -5.260 1.00 0.00 C ATOM 0 H ALA A 72 5.233 5.634 -4.574 1.00 0.00 H new ATOM 0 HA ALA A 72 6.113 2.820 -4.456 1.00 0.00 H new ATOM 0 HB1 ALA A 72 8.324 3.721 -5.057 1.00 0.00 H new ATOM 0 HB2 ALA A 72 7.093 4.109 -6.283 1.00 0.00 H new ATOM 0 HB3 ALA A 72 7.630 5.358 -5.135 1.00 0.00 H new ATOM 1178 N ASP A 73 6.085 3.333 -1.941 1.00 0.00 N ATOM 1179 CA ASP A 73 6.374 3.286 -0.472 1.00 0.00 C ATOM 1180 C ASP A 73 6.703 4.645 0.178 1.00 0.00 C ATOM 1181 O ASP A 73 7.270 4.690 1.269 1.00 0.00 O ATOM 1182 CB ASP A 73 7.473 2.250 -0.142 1.00 0.00 C ATOM 1183 CG ASP A 73 8.827 2.558 -0.758 1.00 0.00 C ATOM 1184 OD1 ASP A 73 9.042 2.193 -1.933 1.00 0.00 O ATOM 1185 OD2 ASP A 73 9.690 3.143 -0.061 1.00 0.00 O ATOM 0 H ASP A 73 5.289 2.751 -2.204 1.00 0.00 H new ATOM 0 HA ASP A 73 5.430 2.973 -0.026 1.00 0.00 H new ATOM 0 HB2 ASP A 73 7.585 2.189 0.941 1.00 0.00 H new ATOM 0 HB3 ASP A 73 7.146 1.269 -0.485 1.00 0.00 H new ATOM 1190 N ASN A 74 6.303 5.744 -0.438 1.00 0.00 N ATOM 1191 CA ASN A 74 6.588 7.060 0.129 1.00 0.00 C ATOM 1192 C ASN A 74 5.406 7.993 -0.033 1.00 0.00 C ATOM 1193 O ASN A 74 5.325 9.023 0.625 1.00 0.00 O ATOM 1194 CB ASN A 74 7.849 7.688 -0.494 1.00 0.00 C ATOM 1195 CG ASN A 74 7.612 8.273 -1.874 1.00 0.00 C ATOM 1196 OD1 ASN A 74 7.263 9.447 -2.014 1.00 0.00 O ATOM 1197 ND2 ASN A 74 7.800 7.473 -2.892 1.00 0.00 N ATOM 0 H ASN A 74 5.787 5.758 -1.318 1.00 0.00 H new ATOM 0 HA ASN A 74 6.774 6.914 1.193 1.00 0.00 H new ATOM 0 HB2 ASN A 74 8.219 8.472 0.166 1.00 0.00 H new ATOM 0 HB3 ASN A 74 8.630 6.930 -0.558 1.00 0.00 H new ATOM 0 HD21 ASN A 74 7.658 7.815 -3.842 1.00 0.00 H new ATOM 0 HD22 ASN A 74 8.089 6.507 -2.735 1.00 0.00 H new ATOM 1204 N HIS A 75 4.479 7.636 -0.913 1.00 0.00 N ATOM 1205 CA HIS A 75 3.308 8.448 -1.131 1.00 0.00 C ATOM 1206 C HIS A 75 2.453 8.467 0.124 1.00 0.00 C ATOM 1207 O HIS A 75 2.425 7.496 0.888 1.00 0.00 O ATOM 1208 CB HIS A 75 2.500 7.930 -2.318 1.00 0.00 C ATOM 1209 CG HIS A 75 2.120 8.999 -3.298 1.00 0.00 C ATOM 1210 ND1 HIS A 75 2.309 8.879 -4.658 1.00 0.00 N ATOM 1211 CD2 HIS A 75 1.549 10.215 -3.112 1.00 0.00 C ATOM 1212 CE1 HIS A 75 1.875 9.965 -5.262 1.00 0.00 C ATOM 1213 NE2 HIS A 75 1.407 10.791 -4.350 1.00 0.00 N ATOM 0 H HIS A 75 4.523 6.790 -1.482 1.00 0.00 H new ATOM 0 HA HIS A 75 3.628 9.465 -1.359 1.00 0.00 H new ATOM 0 HB2 HIS A 75 3.079 7.165 -2.835 1.00 0.00 H new ATOM 0 HB3 HIS A 75 1.594 7.449 -1.948 1.00 0.00 H new ATOM 0 HD1 HIS A 75 2.722 8.072 -5.125 1.00 0.00 H new ATOM 0 HD2 HIS A 75 1.260 10.649 -2.166 1.00 0.00 H new ATOM 0 HE1 HIS A 75 1.899 10.148 -6.326 1.00 0.00 H new ATOM 1222 N THR A 76 1.785 9.565 0.348 1.00 0.00 N ATOM 1223 CA THR A 76 0.954 9.733 1.521 1.00 0.00 C ATOM 1224 C THR A 76 -0.520 9.846 1.133 1.00 0.00 C ATOM 1225 O THR A 76 -0.843 10.292 0.025 1.00 0.00 O ATOM 1226 CB THR A 76 1.371 10.996 2.295 1.00 0.00 C ATOM 1227 OG1 THR A 76 1.272 12.137 1.438 1.00 0.00 O ATOM 1228 CG2 THR A 76 2.798 10.873 2.797 1.00 0.00 C ATOM 0 H THR A 76 1.798 10.373 -0.275 1.00 0.00 H new ATOM 0 HA THR A 76 1.088 8.856 2.154 1.00 0.00 H new ATOM 0 HB THR A 76 0.705 11.111 3.150 1.00 0.00 H new ATOM 0 HG1 THR A 76 2.151 12.562 1.356 1.00 0.00 H new ATOM 0 HG21 THR A 76 3.071 11.777 3.341 1.00 0.00 H new ATOM 0 HG22 THR A 76 2.877 10.012 3.461 1.00 0.00 H new ATOM 0 HG23 THR A 76 3.472 10.742 1.950 1.00 0.00 H new ATOM 1236 N PRO A 77 -1.440 9.454 2.040 1.00 0.00 N ATOM 1237 CA PRO A 77 -2.884 9.522 1.782 1.00 0.00 C ATOM 1238 C PRO A 77 -3.365 10.957 1.607 1.00 0.00 C ATOM 1239 O PRO A 77 -4.352 11.220 0.917 1.00 0.00 O ATOM 1240 CB PRO A 77 -3.513 8.893 3.035 1.00 0.00 C ATOM 1241 CG PRO A 77 -2.464 8.988 4.089 1.00 0.00 C ATOM 1242 CD PRO A 77 -1.145 8.909 3.381 1.00 0.00 C ATOM 0 HA PRO A 77 -3.156 9.010 0.859 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -4.417 9.425 3.331 1.00 0.00 H new ATOM 0 HB3 PRO A 77 -3.797 7.856 2.855 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -2.553 9.923 4.642 1.00 0.00 H new ATOM 0 HG3 PRO A 77 -2.566 8.179 4.812 1.00 0.00 H new ATOM 0 HD2 PRO A 77 -0.380 9.493 3.892 1.00 0.00 H new ATOM 0 HD3 PRO A 77 -0.780 7.883 3.326 1.00 0.00 H new ATOM 1250 N LYS A 78 -2.636 11.889 2.204 1.00 0.00 N ATOM 1251 CA LYS A 78 -2.977 13.301 2.133 1.00 0.00 C ATOM 1252 C LYS A 78 -2.628 13.852 0.758 1.00 0.00 C ATOM 1253 O LYS A 78 -3.329 14.694 0.208 1.00 0.00 O ATOM 1254 CB LYS A 78 -2.217 14.086 3.214 1.00 0.00 C ATOM 1255 CG LYS A 78 -0.713 13.858 3.173 1.00 0.00 C ATOM 1256 CD LYS A 78 0.074 15.100 3.544 1.00 0.00 C ATOM 1257 CE LYS A 78 1.564 14.857 3.364 1.00 0.00 C ATOM 1258 NZ LYS A 78 2.367 16.078 3.589 1.00 0.00 N ATOM 0 H LYS A 78 -1.797 11.689 2.748 1.00 0.00 H new ATOM 0 HA LYS A 78 -4.048 13.411 2.302 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -2.420 15.150 3.092 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -2.595 13.800 4.195 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -0.453 13.050 3.856 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -0.425 13.535 2.173 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -0.242 15.938 2.922 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -0.134 15.374 4.578 1.00 0.00 H new ATOM 0 HE2 LYS A 78 1.888 14.080 4.056 1.00 0.00 H new ATOM 0 HE3 LYS A 78 1.749 14.484 2.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 3.375 15.860 3.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 2.078 16.813 2.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 2.213 16.421 4.559 1.00 0.00 H new ATOM 1272 N GLU A 79 -1.545 13.346 0.194 1.00 0.00 N ATOM 1273 CA GLU A 79 -1.074 13.787 -1.099 1.00 0.00 C ATOM 1274 C GLU A 79 -1.934 13.192 -2.193 1.00 0.00 C ATOM 1275 O GLU A 79 -2.226 13.833 -3.203 1.00 0.00 O ATOM 1276 CB GLU A 79 0.373 13.350 -1.285 1.00 0.00 C ATOM 1277 CG GLU A 79 1.012 13.835 -2.573 1.00 0.00 C ATOM 1278 CD GLU A 79 1.210 15.329 -2.591 1.00 0.00 C ATOM 1279 OE1 GLU A 79 2.268 15.795 -2.123 1.00 0.00 O ATOM 1280 OE2 GLU A 79 0.314 16.045 -3.066 1.00 0.00 O ATOM 0 H GLU A 79 -0.971 12.619 0.622 1.00 0.00 H new ATOM 0 HA GLU A 79 -1.136 14.874 -1.154 1.00 0.00 H new ATOM 0 HB2 GLU A 79 0.961 13.713 -0.442 1.00 0.00 H new ATOM 0 HB3 GLU A 79 0.418 12.261 -1.259 1.00 0.00 H new ATOM 0 HG2 GLU A 79 1.975 13.342 -2.705 1.00 0.00 H new ATOM 0 HG3 GLU A 79 0.387 13.544 -3.417 1.00 0.00 H new ATOM 1287 N LEU A 80 -2.355 11.958 -1.978 1.00 0.00 N ATOM 1288 CA LEU A 80 -3.160 11.236 -2.944 1.00 0.00 C ATOM 1289 C LEU A 80 -4.585 11.745 -2.981 1.00 0.00 C ATOM 1290 O LEU A 80 -5.333 11.421 -3.890 1.00 0.00 O ATOM 1291 CB LEU A 80 -3.169 9.758 -2.597 1.00 0.00 C ATOM 1292 CG LEU A 80 -1.827 9.056 -2.686 1.00 0.00 C ATOM 1293 CD1 LEU A 80 -1.874 7.757 -1.924 1.00 0.00 C ATOM 1294 CD2 LEU A 80 -1.456 8.807 -4.133 1.00 0.00 C ATOM 0 H LEU A 80 -2.148 11.430 -1.130 1.00 0.00 H new ATOM 0 HA LEU A 80 -2.717 11.393 -3.927 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -3.552 9.643 -1.583 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -3.869 9.251 -3.262 1.00 0.00 H new ATOM 0 HG LEU A 80 -1.065 9.696 -2.242 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -0.907 7.259 -1.993 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -2.105 7.957 -0.878 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -2.644 7.113 -2.349 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -0.491 8.303 -4.180 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -2.216 8.181 -4.601 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -1.394 9.758 -4.662 1.00 0.00 H new ATOM 1306 N GLY A 81 -4.977 12.531 -1.989 1.00 0.00 N ATOM 1307 CA GLY A 81 -6.324 13.044 -1.988 1.00 0.00 C ATOM 1308 C GLY A 81 -7.328 11.993 -1.578 1.00 0.00 C ATOM 1309 O GLY A 81 -8.527 12.143 -1.809 1.00 0.00 O ATOM 0 H GLY A 81 -4.397 12.817 -1.200 1.00 0.00 H new ATOM 0 HA2 GLY A 81 -6.389 13.893 -1.307 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -6.572 13.414 -2.983 1.00 0.00 H new ATOM 1313 N MET A 82 -6.857 10.930 -0.946 1.00 0.00 N ATOM 1314 CA MET A 82 -7.732 9.823 -0.609 1.00 0.00 C ATOM 1315 C MET A 82 -8.142 9.899 0.852 1.00 0.00 C ATOM 1316 O MET A 82 -7.592 10.694 1.621 1.00 0.00 O ATOM 1317 CB MET A 82 -7.076 8.477 -0.942 1.00 0.00 C ATOM 1318 CG MET A 82 -5.902 8.092 -0.064 1.00 0.00 C ATOM 1319 SD MET A 82 -5.075 6.607 -0.668 1.00 0.00 S ATOM 1320 CE MET A 82 -4.027 6.199 0.716 1.00 0.00 C ATOM 0 H MET A 82 -5.885 10.812 -0.660 1.00 0.00 H new ATOM 0 HA MET A 82 -8.634 9.899 -1.216 1.00 0.00 H new ATOM 0 HB2 MET A 82 -7.833 7.696 -0.871 1.00 0.00 H new ATOM 0 HB3 MET A 82 -6.740 8.502 -1.979 1.00 0.00 H new ATOM 0 HG2 MET A 82 -5.189 8.916 -0.028 1.00 0.00 H new ATOM 0 HG3 MET A 82 -6.249 7.926 0.956 1.00 0.00 H new ATOM 0 HE1 MET A 82 -3.820 5.129 0.712 1.00 0.00 H new ATOM 0 HE2 MET A 82 -3.090 6.751 0.638 1.00 0.00 H new ATOM 0 HE3 MET A 82 -4.530 6.468 1.645 1.00 0.00 H new ATOM 1330 N GLU A 83 -9.098 9.086 1.244 1.00 0.00 N ATOM 1331 CA GLU A 83 -9.623 9.128 2.594 1.00 0.00 C ATOM 1332 C GLU A 83 -10.053 7.731 3.046 1.00 0.00 C ATOM 1333 O GLU A 83 -9.598 6.725 2.508 1.00 0.00 O ATOM 1334 CB GLU A 83 -10.798 10.110 2.672 1.00 0.00 C ATOM 1335 CG GLU A 83 -10.855 10.899 3.973 1.00 0.00 C ATOM 1336 CD GLU A 83 -12.033 11.843 4.028 1.00 0.00 C ATOM 1337 OE1 GLU A 83 -12.099 12.764 3.198 1.00 0.00 O ATOM 1338 OE2 GLU A 83 -12.898 11.664 4.902 1.00 0.00 O ATOM 0 H GLU A 83 -9.531 8.383 0.644 1.00 0.00 H new ATOM 0 HA GLU A 83 -8.837 9.474 3.265 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -10.732 10.808 1.837 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -11.730 9.557 2.552 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -10.910 10.206 4.812 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -9.932 11.468 4.090 1.00 0.00 H new ATOM 1345 N GLU A 84 -10.919 7.676 4.047 1.00 0.00 N ATOM 1346 CA GLU A 84 -11.383 6.422 4.616 1.00 0.00 C ATOM 1347 C GLU A 84 -12.069 5.518 3.583 1.00 0.00 C ATOM 1348 O GLU A 84 -12.751 5.988 2.664 1.00 0.00 O ATOM 1349 CB GLU A 84 -12.316 6.690 5.792 1.00 0.00 C ATOM 1350 CG GLU A 84 -13.519 7.546 5.438 1.00 0.00 C ATOM 1351 CD GLU A 84 -14.385 7.855 6.632 1.00 0.00 C ATOM 1352 OE1 GLU A 84 -15.074 6.937 7.126 1.00 0.00 O ATOM 1353 OE2 GLU A 84 -14.396 9.023 7.070 1.00 0.00 O ATOM 0 H GLU A 84 -11.320 8.503 4.488 1.00 0.00 H new ATOM 0 HA GLU A 84 -10.501 5.886 4.966 1.00 0.00 H new ATOM 0 HB2 GLU A 84 -12.665 5.738 6.191 1.00 0.00 H new ATOM 0 HB3 GLU A 84 -11.753 7.182 6.585 1.00 0.00 H new ATOM 0 HG2 GLU A 84 -13.177 8.480 4.991 1.00 0.00 H new ATOM 0 HG3 GLU A 84 -14.116 7.032 4.685 1.00 0.00 H new ATOM 1360 N GLU A 85 -11.872 4.215 3.760 1.00 0.00 N ATOM 1361 CA GLU A 85 -12.417 3.165 2.909 1.00 0.00 C ATOM 1362 C GLU A 85 -12.023 3.355 1.448 1.00 0.00 C ATOM 1363 O GLU A 85 -12.776 3.007 0.531 1.00 0.00 O ATOM 1364 CB GLU A 85 -13.937 3.063 3.062 1.00 0.00 C ATOM 1365 CG GLU A 85 -14.480 1.673 2.755 1.00 0.00 C ATOM 1366 CD GLU A 85 -13.903 0.615 3.677 1.00 0.00 C ATOM 1367 OE1 GLU A 85 -12.773 0.147 3.428 1.00 0.00 O ATOM 1368 OE2 GLU A 85 -14.574 0.253 4.669 1.00 0.00 O ATOM 0 H GLU A 85 -11.308 3.849 4.527 1.00 0.00 H new ATOM 0 HA GLU A 85 -11.981 2.223 3.241 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -14.212 3.337 4.081 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -14.412 3.786 2.399 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -15.566 1.680 2.848 1.00 0.00 H new ATOM 0 HG3 GLU A 85 -14.251 1.416 1.721 1.00 0.00 H new ATOM 1375 N ASP A 86 -10.836 3.894 1.211 1.00 0.00 N ATOM 1376 CA ASP A 86 -10.370 4.062 -0.146 1.00 0.00 C ATOM 1377 C ASP A 86 -9.779 2.776 -0.657 1.00 0.00 C ATOM 1378 O ASP A 86 -9.286 1.955 0.118 1.00 0.00 O ATOM 1379 CB ASP A 86 -9.358 5.181 -0.249 1.00 0.00 C ATOM 1380 CG ASP A 86 -9.867 6.318 -1.111 1.00 0.00 C ATOM 1381 OD1 ASP A 86 -10.098 6.103 -2.323 1.00 0.00 O ATOM 1382 OD2 ASP A 86 -10.083 7.426 -0.577 1.00 0.00 O ATOM 0 H ASP A 86 -10.191 4.216 1.932 1.00 0.00 H new ATOM 0 HA ASP A 86 -11.228 4.330 -0.763 1.00 0.00 H new ATOM 0 HB2 ASP A 86 -9.127 5.556 0.748 1.00 0.00 H new ATOM 0 HB3 ASP A 86 -8.429 4.794 -0.668 1.00 0.00 H new ATOM 1387 N VAL A 87 -9.816 2.591 -1.953 1.00 0.00 N ATOM 1388 CA VAL A 87 -9.318 1.380 -2.552 1.00 0.00 C ATOM 1389 C VAL A 87 -8.042 1.647 -3.346 1.00 0.00 C ATOM 1390 O VAL A 87 -7.916 2.660 -4.031 1.00 0.00 O ATOM 1391 CB VAL A 87 -10.391 0.707 -3.461 1.00 0.00 C ATOM 1392 CG1 VAL A 87 -10.791 1.616 -4.616 1.00 0.00 C ATOM 1393 CG2 VAL A 87 -9.905 -0.645 -3.974 1.00 0.00 C ATOM 0 H VAL A 87 -10.189 3.270 -2.617 1.00 0.00 H new ATOM 0 HA VAL A 87 -9.084 0.690 -1.741 1.00 0.00 H new ATOM 0 HB VAL A 87 -11.278 0.537 -2.851 1.00 0.00 H new ATOM 0 HG11 VAL A 87 -11.540 1.116 -5.230 1.00 0.00 H new ATOM 0 HG12 VAL A 87 -11.205 2.544 -4.222 1.00 0.00 H new ATOM 0 HG13 VAL A 87 -9.914 1.839 -5.224 1.00 0.00 H new ATOM 0 HG21 VAL A 87 -10.673 -1.092 -4.605 1.00 0.00 H new ATOM 0 HG22 VAL A 87 -8.993 -0.507 -4.555 1.00 0.00 H new ATOM 0 HG23 VAL A 87 -9.701 -1.303 -3.129 1.00 0.00 H new ATOM 1403 N ILE A 88 -7.090 0.742 -3.239 1.00 0.00 N ATOM 1404 CA ILE A 88 -5.834 0.851 -3.969 1.00 0.00 C ATOM 1405 C ILE A 88 -5.636 -0.432 -4.766 1.00 0.00 C ATOM 1406 O ILE A 88 -6.036 -1.516 -4.318 1.00 0.00 O ATOM 1407 CB ILE A 88 -4.619 1.041 -3.021 1.00 0.00 C ATOM 1408 CG1 ILE A 88 -4.874 2.162 -1.992 1.00 0.00 C ATOM 1409 CG2 ILE A 88 -3.354 1.321 -3.823 1.00 0.00 C ATOM 1410 CD1 ILE A 88 -4.958 3.546 -2.583 1.00 0.00 C ATOM 0 H ILE A 88 -7.160 -0.087 -2.648 1.00 0.00 H new ATOM 0 HA ILE A 88 -5.889 1.726 -4.617 1.00 0.00 H new ATOM 0 HB ILE A 88 -4.480 0.112 -2.467 1.00 0.00 H new ATOM 0 HG12 ILE A 88 -5.804 1.949 -1.464 1.00 0.00 H new ATOM 0 HG13 ILE A 88 -4.076 2.145 -1.250 1.00 0.00 H new ATOM 0 HG21 ILE A 88 -2.513 1.451 -3.142 1.00 0.00 H new ATOM 0 HG22 ILE A 88 -3.154 0.483 -4.491 1.00 0.00 H new ATOM 0 HG23 ILE A 88 -3.489 2.229 -4.411 1.00 0.00 H new ATOM 0 HD11 ILE A 88 -5.139 4.270 -1.789 1.00 0.00 H new ATOM 0 HD12 ILE A 88 -4.021 3.785 -3.085 1.00 0.00 H new ATOM 0 HD13 ILE A 88 -5.776 3.585 -3.303 1.00 0.00 H new ATOM 1422 N GLU A 89 -5.038 -0.335 -5.937 1.00 0.00 N ATOM 1423 CA GLU A 89 -4.847 -1.500 -6.776 1.00 0.00 C ATOM 1424 C GLU A 89 -3.377 -1.838 -6.930 1.00 0.00 C ATOM 1425 O GLU A 89 -2.564 -1.001 -7.324 1.00 0.00 O ATOM 1426 CB GLU A 89 -5.481 -1.280 -8.134 1.00 0.00 C ATOM 1427 CG GLU A 89 -6.885 -0.736 -8.046 1.00 0.00 C ATOM 1428 CD GLU A 89 -7.710 -1.067 -9.261 1.00 0.00 C ATOM 1429 OE1 GLU A 89 -7.873 -2.267 -9.565 1.00 0.00 O ATOM 1430 OE2 GLU A 89 -8.217 -0.135 -9.912 1.00 0.00 O ATOM 0 H GLU A 89 -4.677 0.536 -6.328 1.00 0.00 H new ATOM 0 HA GLU A 89 -5.334 -2.345 -6.289 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -4.865 -0.589 -8.709 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -5.496 -2.224 -8.679 1.00 0.00 H new ATOM 0 HG2 GLU A 89 -7.373 -1.140 -7.159 1.00 0.00 H new ATOM 0 HG3 GLU A 89 -6.845 0.346 -7.922 1.00 0.00 H new ATOM 1437 N VAL A 90 -3.032 -3.057 -6.605 1.00 0.00 N ATOM 1438 CA VAL A 90 -1.667 -3.519 -6.695 1.00 0.00 C ATOM 1439 C VAL A 90 -1.427 -4.269 -8.002 1.00 0.00 C ATOM 1440 O VAL A 90 -2.057 -5.295 -8.275 1.00 0.00 O ATOM 1441 CB VAL A 90 -1.320 -4.423 -5.496 1.00 0.00 C ATOM 1442 CG1 VAL A 90 0.094 -4.947 -5.599 1.00 0.00 C ATOM 1443 CG2 VAL A 90 -1.510 -3.666 -4.202 1.00 0.00 C ATOM 0 H VAL A 90 -3.690 -3.761 -6.269 1.00 0.00 H new ATOM 0 HA VAL A 90 -1.017 -2.644 -6.676 1.00 0.00 H new ATOM 0 HB VAL A 90 -1.995 -5.279 -5.508 1.00 0.00 H new ATOM 0 HG11 VAL A 90 0.310 -5.581 -4.740 1.00 0.00 H new ATOM 0 HG12 VAL A 90 0.201 -5.528 -6.515 1.00 0.00 H new ATOM 0 HG13 VAL A 90 0.792 -4.110 -5.617 1.00 0.00 H new ATOM 0 HG21 VAL A 90 -1.262 -4.314 -3.361 1.00 0.00 H new ATOM 0 HG22 VAL A 90 -0.857 -2.793 -4.192 1.00 0.00 H new ATOM 0 HG23 VAL A 90 -2.548 -3.344 -4.118 1.00 0.00 H new ATOM 1453 N TYR A 91 -0.508 -3.757 -8.803 1.00 0.00 N ATOM 1454 CA TYR A 91 -0.192 -4.344 -10.098 1.00 0.00 C ATOM 1455 C TYR A 91 1.166 -5.011 -10.078 1.00 0.00 C ATOM 1456 O TYR A 91 2.121 -4.482 -9.513 1.00 0.00 O ATOM 1457 CB TYR A 91 -0.218 -3.278 -11.183 1.00 0.00 C ATOM 1458 CG TYR A 91 -1.589 -2.711 -11.443 1.00 0.00 C ATOM 1459 CD1 TYR A 91 -2.094 -1.692 -10.655 1.00 0.00 C ATOM 1460 CD2 TYR A 91 -2.377 -3.193 -12.476 1.00 0.00 C ATOM 1461 CE1 TYR A 91 -3.344 -1.166 -10.885 1.00 0.00 C ATOM 1462 CE2 TYR A 91 -3.632 -2.674 -12.716 1.00 0.00 C ATOM 1463 CZ TYR A 91 -4.113 -1.661 -11.919 1.00 0.00 C ATOM 1464 OH TYR A 91 -5.367 -1.143 -12.155 1.00 0.00 O ATOM 0 H TYR A 91 0.039 -2.926 -8.577 1.00 0.00 H new ATOM 0 HA TYR A 91 -0.948 -5.099 -10.313 1.00 0.00 H new ATOM 0 HB2 TYR A 91 0.453 -2.467 -10.899 1.00 0.00 H new ATOM 0 HB3 TYR A 91 0.170 -3.704 -12.108 1.00 0.00 H new ATOM 0 HD1 TYR A 91 -1.496 -1.302 -9.845 1.00 0.00 H new ATOM 0 HD2 TYR A 91 -2.002 -3.988 -13.103 1.00 0.00 H new ATOM 0 HE1 TYR A 91 -3.722 -0.370 -10.260 1.00 0.00 H new ATOM 0 HE2 TYR A 91 -4.234 -3.061 -13.525 1.00 0.00 H new ATOM 0 HH TYR A 91 -5.772 -1.603 -12.920 1.00 0.00 H new ATOM 1474 N GLN A 92 1.257 -6.160 -10.713 1.00 0.00 N ATOM 1475 CA GLN A 92 2.488 -6.925 -10.775 1.00 0.00 C ATOM 1476 C GLN A 92 3.455 -6.330 -11.786 1.00 0.00 C ATOM 1477 O GLN A 92 3.138 -6.213 -12.980 1.00 0.00 O ATOM 1478 CB GLN A 92 2.180 -8.384 -11.137 1.00 0.00 C ATOM 1479 CG GLN A 92 3.413 -9.250 -11.336 1.00 0.00 C ATOM 1480 CD GLN A 92 4.229 -9.417 -10.078 1.00 0.00 C ATOM 1481 OE1 GLN A 92 3.697 -9.423 -8.973 1.00 0.00 O ATOM 1482 NE2 GLN A 92 5.525 -9.541 -10.238 1.00 0.00 N ATOM 0 H GLN A 92 0.475 -6.594 -11.204 1.00 0.00 H new ATOM 0 HA GLN A 92 2.961 -6.888 -9.793 1.00 0.00 H new ATOM 0 HB2 GLN A 92 1.567 -8.820 -10.349 1.00 0.00 H new ATOM 0 HB3 GLN A 92 1.586 -8.402 -12.050 1.00 0.00 H new ATOM 0 HG2 GLN A 92 3.106 -10.232 -11.695 1.00 0.00 H new ATOM 0 HG3 GLN A 92 4.039 -8.808 -12.112 1.00 0.00 H new ATOM 0 HE21 GLN A 92 5.926 -9.531 -11.176 1.00 0.00 H new ATOM 0 HE22 GLN A 92 6.131 -9.648 -9.425 1.00 0.00 H new ATOM 1491 N GLU A 93 4.632 -5.946 -11.308 1.00 0.00 N ATOM 1492 CA GLU A 93 5.677 -5.402 -12.152 1.00 0.00 C ATOM 1493 C GLU A 93 6.938 -5.164 -11.352 1.00 0.00 C ATOM 1494 O GLU A 93 6.974 -4.325 -10.447 1.00 0.00 O ATOM 1495 CB GLU A 93 5.238 -4.114 -12.846 1.00 0.00 C ATOM 1496 CG GLU A 93 6.323 -3.497 -13.719 1.00 0.00 C ATOM 1497 CD GLU A 93 5.861 -2.273 -14.470 1.00 0.00 C ATOM 1498 OE1 GLU A 93 5.035 -2.417 -15.400 1.00 0.00 O ATOM 1499 OE2 GLU A 93 6.329 -1.166 -14.152 1.00 0.00 O ATOM 0 H GLU A 93 4.885 -6.005 -10.322 1.00 0.00 H new ATOM 0 HA GLU A 93 5.883 -6.140 -12.927 1.00 0.00 H new ATOM 0 HB2 GLU A 93 4.362 -4.322 -13.460 1.00 0.00 H new ATOM 0 HB3 GLU A 93 4.933 -3.389 -12.091 1.00 0.00 H new ATOM 0 HG2 GLU A 93 7.175 -3.231 -13.094 1.00 0.00 H new ATOM 0 HG3 GLU A 93 6.672 -4.243 -14.433 1.00 0.00 H new