USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 312 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 44 SER OG : rot -81:sc= 0.858 USER MOD Set 1.2: A 52 GLN : amide:sc= -1.25 K(o=-0.39,f=-3.6!) USER MOD Set 2.1: A 35 MET CE :methyl -170:sc= 0 (180deg=-0.106) USER MOD Set 2.2: A 36 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 26 THR OG1 : rot -65:sc= 0.755 USER MOD Set 3.2: A 58 HIS : no HE2:sc= -0.191 K(o=0.56,f=-4.5!) USER MOD Single : A 22 THR OG1 : rot -23:sc= -0.695 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 42 LYS NZ :NH3+ 179:sc= 0.574 (180deg=0.568) USER MOD Single : A 46 HIS : no HE2:sc= -2.61! X(o=-2.6!,f=-2.6) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 CYS SG : rot 85:sc= 0.467 USER MOD ----------------------------------------------------------------- ATOM 272 N THR A 22 -3.524 -9.372 -3.111 1.00 0.00 N ATOM 273 CA THR A 22 -3.196 -9.790 -4.468 1.00 0.00 C ATOM 274 C THR A 22 -2.534 -8.659 -5.247 1.00 0.00 C ATOM 275 O THR A 22 -2.553 -7.505 -4.820 1.00 0.00 O ATOM 276 CB THR A 22 -4.451 -10.256 -5.231 1.00 0.00 C ATOM 277 OG1 THR A 22 -5.411 -9.195 -5.291 1.00 0.00 O ATOM 278 CG2 THR A 22 -5.072 -11.471 -4.559 1.00 0.00 C ATOM 0 HA THR A 22 -2.500 -10.625 -4.382 1.00 0.00 H new ATOM 0 HB THR A 22 -4.153 -10.532 -6.242 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.248 -8.565 -4.559 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.956 -11.782 -5.115 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.349 -12.286 -4.542 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.356 -11.216 -3.538 1.00 0.00 H new ATOM 286 N GLU A 23 -1.948 -8.998 -6.391 1.00 0.00 N ATOM 287 CA GLU A 23 -1.279 -8.010 -7.229 1.00 0.00 C ATOM 288 C GLU A 23 -2.204 -6.833 -7.526 1.00 0.00 C ATOM 289 O GLU A 23 -1.786 -5.676 -7.486 1.00 0.00 O ATOM 290 CB GLU A 23 -0.813 -8.649 -8.538 1.00 0.00 C ATOM 291 CG GLU A 23 0.058 -7.737 -9.385 1.00 0.00 C ATOM 292 CD GLU A 23 -0.068 -8.023 -10.869 1.00 0.00 C ATOM 293 OE1 GLU A 23 -1.169 -8.419 -11.306 1.00 0.00 O ATOM 294 OE2 GLU A 23 0.935 -7.850 -11.593 1.00 0.00 O ATOM 0 H GLU A 23 -1.923 -9.949 -6.759 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.410 -7.639 -6.685 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.258 -9.559 -8.311 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -1.686 -8.945 -9.119 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.216 -6.699 -9.194 1.00 0.00 H new ATOM 0 HG3 GLU A 23 1.099 -7.852 -9.084 1.00 0.00 H new ATOM 301 N GLN A 24 -3.463 -7.138 -7.825 1.00 0.00 N ATOM 302 CA GLN A 24 -4.447 -6.106 -8.130 1.00 0.00 C ATOM 303 C GLN A 24 -4.516 -5.072 -7.012 1.00 0.00 C ATOM 304 O GLN A 24 -4.271 -3.886 -7.235 1.00 0.00 O ATOM 305 CB GLN A 24 -5.825 -6.734 -8.346 1.00 0.00 C ATOM 306 CG GLN A 24 -6.938 -5.713 -8.521 1.00 0.00 C ATOM 307 CD GLN A 24 -8.266 -6.352 -8.875 1.00 0.00 C ATOM 308 OE1 GLN A 24 -8.831 -7.114 -8.089 1.00 0.00 O ATOM 309 NE2 GLN A 24 -8.773 -6.045 -10.063 1.00 0.00 N ATOM 0 H GLN A 24 -3.825 -8.091 -7.862 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.137 -5.603 -9.046 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.789 -7.375 -9.227 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.061 -7.374 -7.496 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.049 -5.141 -7.600 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.659 -5.007 -9.303 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.271 -5.409 -10.683 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.664 -6.445 -10.356 1.00 0.00 H new ATOM 318 N GLU A 25 -4.850 -5.529 -5.809 1.00 0.00 N ATOM 319 CA GLU A 25 -4.951 -4.641 -4.656 1.00 0.00 C ATOM 320 C GLU A 25 -3.633 -3.912 -4.413 1.00 0.00 C ATOM 321 O GLU A 25 -3.602 -2.688 -4.282 1.00 0.00 O ATOM 322 CB GLU A 25 -5.347 -5.433 -3.408 1.00 0.00 C ATOM 323 CG GLU A 25 -6.836 -5.723 -3.318 1.00 0.00 C ATOM 324 CD GLU A 25 -7.419 -6.193 -4.636 1.00 0.00 C ATOM 325 OE1 GLU A 25 -6.866 -7.145 -5.225 1.00 0.00 O ATOM 326 OE2 GLU A 25 -8.431 -5.609 -5.078 1.00 0.00 O ATOM 0 H GLU A 25 -5.055 -6.508 -5.607 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.722 -3.900 -4.867 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -4.801 -6.376 -3.398 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.040 -4.877 -2.522 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.009 -6.484 -2.557 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -7.359 -4.823 -2.994 1.00 0.00 H new ATOM 333 N THR A 26 -2.545 -4.673 -4.353 1.00 0.00 N ATOM 334 CA THR A 26 -1.224 -4.102 -4.124 1.00 0.00 C ATOM 335 C THR A 26 -1.021 -2.838 -4.951 1.00 0.00 C ATOM 336 O THR A 26 -0.592 -1.806 -4.433 1.00 0.00 O ATOM 337 CB THR A 26 -0.109 -5.109 -4.464 1.00 0.00 C ATOM 338 OG1 THR A 26 -0.300 -6.319 -3.722 1.00 0.00 O ATOM 339 CG2 THR A 26 1.261 -4.526 -4.150 1.00 0.00 C ATOM 0 H THR A 26 -2.553 -5.687 -4.460 1.00 0.00 H new ATOM 0 HA THR A 26 -1.167 -3.853 -3.064 1.00 0.00 H new ATOM 0 HB THR A 26 -0.158 -5.326 -5.531 1.00 0.00 H new ATOM 0 HG1 THR A 26 -0.194 -6.136 -2.765 1.00 0.00 H new ATOM 0 HG21 THR A 26 2.032 -5.255 -4.398 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.415 -3.621 -4.738 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.319 -4.284 -3.089 1.00 0.00 H new ATOM 347 N LEU A 27 -1.331 -2.924 -6.240 1.00 0.00 N ATOM 348 CA LEU A 27 -1.183 -1.785 -7.140 1.00 0.00 C ATOM 349 C LEU A 27 -2.144 -0.663 -6.761 1.00 0.00 C ATOM 350 O LEU A 27 -1.799 0.517 -6.838 1.00 0.00 O ATOM 351 CB LEU A 27 -1.431 -2.218 -8.586 1.00 0.00 C ATOM 352 CG LEU A 27 -0.327 -3.052 -9.236 1.00 0.00 C ATOM 353 CD1 LEU A 27 -0.880 -3.852 -10.405 1.00 0.00 C ATOM 354 CD2 LEU A 27 0.817 -2.159 -9.692 1.00 0.00 C ATOM 0 H LEU A 27 -1.686 -3.770 -6.685 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.163 -1.411 -7.049 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.358 -2.790 -8.619 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.587 -1.324 -9.190 1.00 0.00 H new ATOM 0 HG LEU A 27 0.058 -3.752 -8.494 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.080 -4.439 -10.855 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.665 -4.520 -10.050 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.293 -3.171 -11.149 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.594 -2.769 -10.152 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.446 -1.435 -10.418 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.231 -1.632 -8.833 1.00 0.00 H new ATOM 366 N LEU A 28 -3.351 -1.038 -6.351 1.00 0.00 N ATOM 367 CA LEU A 28 -4.362 -0.063 -5.957 1.00 0.00 C ATOM 368 C LEU A 28 -3.890 0.759 -4.762 1.00 0.00 C ATOM 369 O LEU A 28 -4.072 1.976 -4.721 1.00 0.00 O ATOM 370 CB LEU A 28 -5.676 -0.770 -5.618 1.00 0.00 C ATOM 371 CG LEU A 28 -6.631 -1.008 -6.788 1.00 0.00 C ATOM 372 CD1 LEU A 28 -7.650 -2.081 -6.436 1.00 0.00 C ATOM 373 CD2 LEU A 28 -7.330 0.286 -7.178 1.00 0.00 C ATOM 0 H LEU A 28 -3.653 -2.010 -6.283 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.526 0.613 -6.796 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.441 -1.733 -5.165 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.198 -0.182 -4.863 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.049 -1.355 -7.642 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.321 -2.237 -7.281 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.133 -3.013 -6.207 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.227 -1.764 -5.568 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.006 0.097 -8.012 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.899 0.663 -6.328 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.587 1.026 -7.473 1.00 0.00 H new ATOM 385 N LEU A 29 -3.282 0.086 -3.791 1.00 0.00 N ATOM 386 CA LEU A 29 -2.781 0.753 -2.595 1.00 0.00 C ATOM 387 C LEU A 29 -1.767 1.834 -2.958 1.00 0.00 C ATOM 388 O LEU A 29 -1.866 2.973 -2.500 1.00 0.00 O ATOM 389 CB LEU A 29 -2.142 -0.264 -1.649 1.00 0.00 C ATOM 390 CG LEU A 29 -1.718 0.267 -0.279 1.00 0.00 C ATOM 391 CD1 LEU A 29 -2.933 0.703 0.524 1.00 0.00 C ATOM 392 CD2 LEU A 29 -0.925 -0.788 0.480 1.00 0.00 C ATOM 0 H LEU A 29 -3.124 -0.922 -3.809 1.00 0.00 H new ATOM 0 HA LEU A 29 -3.625 1.226 -2.093 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -2.847 -1.082 -1.497 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.265 -0.686 -2.140 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.077 1.136 -0.430 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.612 1.078 1.496 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.460 1.492 -0.013 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.600 -0.148 0.666 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.632 -0.393 1.453 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.542 -1.676 0.620 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.033 -1.052 -0.089 1.00 0.00 H new ATOM 404 N LEU A 30 -0.794 1.470 -3.786 1.00 0.00 N ATOM 405 CA LEU A 30 0.238 2.408 -4.214 1.00 0.00 C ATOM 406 C LEU A 30 -0.376 3.591 -4.956 1.00 0.00 C ATOM 407 O LEU A 30 -0.113 4.747 -4.627 1.00 0.00 O ATOM 408 CB LEU A 30 1.257 1.703 -5.109 1.00 0.00 C ATOM 409 CG LEU A 30 2.271 0.808 -4.396 1.00 0.00 C ATOM 410 CD1 LEU A 30 3.007 -0.069 -5.397 1.00 0.00 C ATOM 411 CD2 LEU A 30 3.255 1.649 -3.596 1.00 0.00 C ATOM 0 H LEU A 30 -0.698 0.532 -4.174 1.00 0.00 H new ATOM 0 HA LEU A 30 0.744 2.783 -3.325 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.715 1.097 -5.835 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.803 2.461 -5.671 1.00 0.00 H new ATOM 0 HG LEU A 30 1.732 0.160 -3.705 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.724 -0.699 -4.871 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.291 -0.698 -5.925 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.534 0.561 -6.114 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.969 0.995 -3.095 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.788 2.322 -4.267 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.714 2.233 -2.852 1.00 0.00 H new ATOM 423 N GLU A 31 -1.197 3.292 -5.958 1.00 0.00 N ATOM 424 CA GLU A 31 -1.850 4.331 -6.746 1.00 0.00 C ATOM 425 C GLU A 31 -2.425 5.418 -5.843 1.00 0.00 C ATOM 426 O GLU A 31 -2.136 6.602 -6.016 1.00 0.00 O ATOM 427 CB GLU A 31 -2.961 3.728 -7.608 1.00 0.00 C ATOM 428 CG GLU A 31 -3.252 4.522 -8.870 1.00 0.00 C ATOM 429 CD GLU A 31 -4.228 5.658 -8.631 1.00 0.00 C ATOM 430 OE1 GLU A 31 -4.181 6.260 -7.538 1.00 0.00 O ATOM 431 OE2 GLU A 31 -5.039 5.945 -9.537 1.00 0.00 O ATOM 0 H GLU A 31 -1.426 2.340 -6.243 1.00 0.00 H new ATOM 0 HA GLU A 31 -1.101 4.782 -7.397 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -2.683 2.711 -7.885 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.873 3.659 -7.014 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -2.319 4.926 -9.264 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.657 3.854 -9.630 1.00 0.00 H new ATOM 438 N ALA A 32 -3.243 5.007 -4.879 1.00 0.00 N ATOM 439 CA ALA A 32 -3.858 5.944 -3.948 1.00 0.00 C ATOM 440 C ALA A 32 -2.818 6.554 -3.015 1.00 0.00 C ATOM 441 O ALA A 32 -2.881 7.739 -2.687 1.00 0.00 O ATOM 442 CB ALA A 32 -4.949 5.251 -3.145 1.00 0.00 C ATOM 0 H ALA A 32 -3.495 4.031 -4.723 1.00 0.00 H new ATOM 0 HA ALA A 32 -4.306 6.752 -4.527 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.400 5.963 -2.454 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.713 4.870 -3.823 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.517 4.423 -2.583 1.00 0.00 H new ATOM 448 N LEU A 33 -1.861 5.736 -2.588 1.00 0.00 N ATOM 449 CA LEU A 33 -0.806 6.195 -1.691 1.00 0.00 C ATOM 450 C LEU A 33 -0.138 7.454 -2.235 1.00 0.00 C ATOM 451 O LEU A 33 0.543 8.171 -1.503 1.00 0.00 O ATOM 452 CB LEU A 33 0.237 5.094 -1.494 1.00 0.00 C ATOM 453 CG LEU A 33 -0.019 4.124 -0.340 1.00 0.00 C ATOM 454 CD1 LEU A 33 1.051 3.045 -0.302 1.00 0.00 C ATOM 455 CD2 LEU A 33 -0.073 4.873 0.984 1.00 0.00 C ATOM 0 H LEU A 33 -1.794 4.752 -2.849 1.00 0.00 H new ATOM 0 HA LEU A 33 -1.259 6.434 -0.729 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.307 4.518 -2.417 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.208 5.565 -1.338 1.00 0.00 H new ATOM 0 HG LEU A 33 -0.984 3.643 -0.502 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.852 2.364 0.526 1.00 0.00 H new ATOM 0 HD12 LEU A 33 1.041 2.489 -1.240 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.029 3.507 -0.165 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.256 4.167 1.794 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.876 5.382 1.153 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.878 5.607 0.954 1.00 0.00 H new ATOM 467 N GLU A 34 -0.341 7.716 -3.522 1.00 0.00 N ATOM 468 CA GLU A 34 0.242 8.890 -4.163 1.00 0.00 C ATOM 469 C GLU A 34 -0.667 10.105 -4.001 1.00 0.00 C ATOM 470 O GLU A 34 -0.201 11.209 -3.724 1.00 0.00 O ATOM 471 CB GLU A 34 0.489 8.618 -5.648 1.00 0.00 C ATOM 472 CG GLU A 34 1.418 7.444 -5.906 1.00 0.00 C ATOM 473 CD GLU A 34 2.727 7.559 -5.149 1.00 0.00 C ATOM 474 OE1 GLU A 34 3.625 8.286 -5.622 1.00 0.00 O ATOM 475 OE2 GLU A 34 2.852 6.922 -4.082 1.00 0.00 O ATOM 0 H GLU A 34 -0.904 7.133 -4.141 1.00 0.00 H new ATOM 0 HA GLU A 34 1.194 9.103 -3.677 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -0.466 8.429 -6.138 1.00 0.00 H new ATOM 0 HB3 GLU A 34 0.911 9.512 -6.107 1.00 0.00 H new ATOM 0 HG2 GLU A 34 0.917 6.519 -5.620 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.625 7.377 -6.974 1.00 0.00 H new ATOM 482 N MET A 35 -1.967 9.892 -4.177 1.00 0.00 N ATOM 483 CA MET A 35 -2.942 10.969 -4.051 1.00 0.00 C ATOM 484 C MET A 35 -3.471 11.058 -2.623 1.00 0.00 C ATOM 485 O MET A 35 -3.390 12.108 -1.985 1.00 0.00 O ATOM 486 CB MET A 35 -4.102 10.753 -5.024 1.00 0.00 C ATOM 487 CG MET A 35 -3.696 10.857 -6.486 1.00 0.00 C ATOM 488 SD MET A 35 -5.093 11.204 -7.571 1.00 0.00 S ATOM 489 CE MET A 35 -6.137 9.786 -7.243 1.00 0.00 C ATOM 0 H MET A 35 -2.370 8.984 -4.407 1.00 0.00 H new ATOM 0 HA MET A 35 -2.443 11.907 -4.295 1.00 0.00 H new ATOM 0 HB2 MET A 35 -4.537 9.770 -4.845 1.00 0.00 H new ATOM 0 HB3 MET A 35 -4.880 11.488 -4.818 1.00 0.00 H new ATOM 0 HG2 MET A 35 -2.950 11.644 -6.597 1.00 0.00 H new ATOM 0 HG3 MET A 35 -3.224 9.925 -6.795 1.00 0.00 H new ATOM 0 HE1 MET A 35 -6.954 9.761 -7.964 1.00 0.00 H new ATOM 0 HE2 MET A 35 -5.548 8.873 -7.330 1.00 0.00 H new ATOM 0 HE3 MET A 35 -6.545 9.860 -6.235 1.00 0.00 H new ATOM 499 N TYR A 36 -4.012 9.951 -2.127 1.00 0.00 N ATOM 500 CA TYR A 36 -4.557 9.905 -0.776 1.00 0.00 C ATOM 501 C TYR A 36 -3.519 9.383 0.213 1.00 0.00 C ATOM 502 O TYR A 36 -3.856 8.719 1.194 1.00 0.00 O ATOM 503 CB TYR A 36 -5.805 9.022 -0.736 1.00 0.00 C ATOM 504 CG TYR A 36 -6.756 9.265 -1.886 1.00 0.00 C ATOM 505 CD1 TYR A 36 -7.168 10.552 -2.212 1.00 0.00 C ATOM 506 CD2 TYR A 36 -7.244 8.209 -2.646 1.00 0.00 C ATOM 507 CE1 TYR A 36 -8.037 10.779 -3.262 1.00 0.00 C ATOM 508 CE2 TYR A 36 -8.112 8.427 -3.698 1.00 0.00 C ATOM 509 CZ TYR A 36 -8.506 9.713 -4.002 1.00 0.00 C ATOM 510 OH TYR A 36 -9.372 9.934 -5.048 1.00 0.00 O ATOM 0 H TYR A 36 -4.085 9.073 -2.641 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.829 10.920 -0.487 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.500 7.976 -0.743 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -6.332 9.194 0.203 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -6.803 11.389 -1.635 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -6.939 7.200 -2.410 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -8.347 11.785 -3.502 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -8.480 7.595 -4.279 1.00 0.00 H new ATOM 0 HH TYR A 36 -9.605 9.079 -5.466 1.00 0.00 H new ATOM 520 N LYS A 37 -2.253 9.688 -0.052 1.00 0.00 N ATOM 521 CA LYS A 37 -1.164 9.253 0.813 1.00 0.00 C ATOM 522 C LYS A 37 -1.596 9.254 2.276 1.00 0.00 C ATOM 523 O LYS A 37 -1.714 8.199 2.899 1.00 0.00 O ATOM 524 CB LYS A 37 0.055 10.161 0.630 1.00 0.00 C ATOM 525 CG LYS A 37 1.202 9.836 1.570 1.00 0.00 C ATOM 526 CD LYS A 37 2.209 10.972 1.634 1.00 0.00 C ATOM 527 CE LYS A 37 3.030 10.919 2.914 1.00 0.00 C ATOM 528 NZ LYS A 37 4.040 9.825 2.879 1.00 0.00 N ATOM 0 H LYS A 37 -1.956 10.235 -0.860 1.00 0.00 H new ATOM 0 HA LYS A 37 -0.896 8.234 0.532 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.406 10.081 -0.399 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.248 11.197 0.784 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.811 9.639 2.568 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.700 8.925 1.237 1.00 0.00 H new ATOM 0 HD2 LYS A 37 2.874 10.919 0.772 1.00 0.00 H new ATOM 0 HD3 LYS A 37 1.686 11.927 1.575 1.00 0.00 H new ATOM 0 HE2 LYS A 37 3.534 11.874 3.062 1.00 0.00 H new ATOM 0 HE3 LYS A 37 2.366 10.773 3.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.579 9.822 3.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 3.558 8.911 2.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 4.690 9.978 2.081 1.00 0.00 H new ATOM 542 N ASP A 38 -1.834 10.444 2.817 1.00 0.00 N ATOM 543 CA ASP A 38 -2.256 10.582 4.206 1.00 0.00 C ATOM 544 C ASP A 38 -3.710 10.153 4.376 1.00 0.00 C ATOM 545 O ASP A 38 -4.022 9.298 5.206 1.00 0.00 O ATOM 546 CB ASP A 38 -2.080 12.027 4.673 1.00 0.00 C ATOM 547 CG ASP A 38 -2.692 13.026 3.711 1.00 0.00 C ATOM 548 OD1 ASP A 38 -2.257 13.066 2.541 1.00 0.00 O ATOM 549 OD2 ASP A 38 -3.606 13.768 4.128 1.00 0.00 O ATOM 0 H ASP A 38 -1.742 11.327 2.315 1.00 0.00 H new ATOM 0 HA ASP A 38 -1.630 9.932 4.817 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -2.537 12.146 5.655 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -1.018 12.242 4.788 1.00 0.00 H new ATOM 554 N ASP A 39 -4.595 10.751 3.587 1.00 0.00 N ATOM 555 CA ASP A 39 -6.016 10.431 3.651 1.00 0.00 C ATOM 556 C ASP A 39 -6.243 8.931 3.496 1.00 0.00 C ATOM 557 O ASP A 39 -6.426 8.432 2.385 1.00 0.00 O ATOM 558 CB ASP A 39 -6.781 11.190 2.565 1.00 0.00 C ATOM 559 CG ASP A 39 -6.829 12.682 2.826 1.00 0.00 C ATOM 560 OD1 ASP A 39 -6.955 13.075 4.005 1.00 0.00 O ATOM 561 OD2 ASP A 39 -6.741 13.458 1.852 1.00 0.00 O ATOM 0 H ASP A 39 -4.353 11.460 2.895 1.00 0.00 H new ATOM 0 HA ASP A 39 -6.388 10.737 4.629 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -6.310 11.008 1.599 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -7.798 10.802 2.502 1.00 0.00 H new ATOM 566 N TRP A 40 -6.227 8.217 4.615 1.00 0.00 N ATOM 567 CA TRP A 40 -6.430 6.772 4.604 1.00 0.00 C ATOM 568 C TRP A 40 -7.902 6.431 4.405 1.00 0.00 C ATOM 569 O TRP A 40 -8.244 5.562 3.603 1.00 0.00 O ATOM 570 CB TRP A 40 -5.922 6.155 5.908 1.00 0.00 C ATOM 571 CG TRP A 40 -4.429 6.180 6.035 1.00 0.00 C ATOM 572 CD1 TRP A 40 -3.679 7.105 6.704 1.00 0.00 C ATOM 573 CD2 TRP A 40 -3.505 5.240 5.477 1.00 0.00 C ATOM 574 NE1 TRP A 40 -2.345 6.796 6.596 1.00 0.00 N ATOM 575 CE2 TRP A 40 -2.211 5.656 5.848 1.00 0.00 C ATOM 576 CE3 TRP A 40 -3.644 4.086 4.701 1.00 0.00 C ATOM 577 CZ2 TRP A 40 -1.068 4.959 5.469 1.00 0.00 C ATOM 578 CZ3 TRP A 40 -2.508 3.395 4.325 1.00 0.00 C ATOM 579 CH2 TRP A 40 -1.233 3.832 4.710 1.00 0.00 C ATOM 0 H TRP A 40 -6.076 8.614 5.542 1.00 0.00 H new ATOM 0 HA TRP A 40 -5.864 6.357 3.770 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -6.360 6.691 6.750 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -6.268 5.123 5.972 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -4.077 7.955 7.239 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -1.578 7.329 7.006 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -4.622 3.740 4.401 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.085 5.295 5.763 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.604 2.503 3.724 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.364 3.269 4.402 1.00 0.00 H new ATOM 590 N ASN A 41 -8.770 7.120 5.139 1.00 0.00 N ATOM 591 CA ASN A 41 -10.206 6.888 5.042 1.00 0.00 C ATOM 592 C ASN A 41 -10.637 6.738 3.587 1.00 0.00 C ATOM 593 O ASN A 41 -11.525 5.947 3.268 1.00 0.00 O ATOM 594 CB ASN A 41 -10.974 8.039 5.696 1.00 0.00 C ATOM 595 CG ASN A 41 -10.829 8.047 7.206 1.00 0.00 C ATOM 596 OD1 ASN A 41 -11.145 7.064 7.877 1.00 0.00 O ATOM 597 ND2 ASN A 41 -10.348 9.160 7.748 1.00 0.00 N ATOM 0 H ASN A 41 -8.504 7.843 5.807 1.00 0.00 H new ATOM 0 HA ASN A 41 -10.435 5.961 5.567 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -10.615 8.986 5.294 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -12.030 7.962 5.436 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -10.227 9.224 8.759 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -10.099 9.951 7.153 1.00 0.00 H new ATOM 604 N LYS A 42 -10.000 7.501 2.705 1.00 0.00 N ATOM 605 CA LYS A 42 -10.314 7.453 1.282 1.00 0.00 C ATOM 606 C LYS A 42 -9.659 6.244 0.621 1.00 0.00 C ATOM 607 O LYS A 42 -10.303 5.507 -0.126 1.00 0.00 O ATOM 608 CB LYS A 42 -9.850 8.738 0.593 1.00 0.00 C ATOM 609 CG LYS A 42 -10.901 9.834 0.579 1.00 0.00 C ATOM 610 CD LYS A 42 -10.749 10.738 -0.633 1.00 0.00 C ATOM 611 CE LYS A 42 -9.732 11.841 -0.382 1.00 0.00 C ATOM 612 NZ LYS A 42 -9.663 12.801 -1.518 1.00 0.00 N ATOM 0 H LYS A 42 -9.262 8.161 2.951 1.00 0.00 H new ATOM 0 HA LYS A 42 -11.395 7.361 1.177 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -8.957 9.109 1.097 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -9.564 8.507 -0.433 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -11.895 9.386 0.577 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -10.820 10.428 1.489 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -10.439 10.145 -1.494 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -11.714 11.181 -0.881 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -9.995 12.376 0.530 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -8.749 11.399 -0.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -8.971 13.547 -1.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -9.371 12.298 -2.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -10.599 13.230 -1.667 1.00 0.00 H new ATOM 626 N VAL A 43 -8.375 6.045 0.902 1.00 0.00 N ATOM 627 CA VAL A 43 -7.633 4.924 0.337 1.00 0.00 C ATOM 628 C VAL A 43 -8.476 3.653 0.335 1.00 0.00 C ATOM 629 O VAL A 43 -8.514 2.924 -0.656 1.00 0.00 O ATOM 630 CB VAL A 43 -6.332 4.662 1.118 1.00 0.00 C ATOM 631 CG1 VAL A 43 -5.643 3.408 0.601 1.00 0.00 C ATOM 632 CG2 VAL A 43 -5.405 5.865 1.027 1.00 0.00 C ATOM 0 H VAL A 43 -7.827 6.646 1.518 1.00 0.00 H new ATOM 0 HA VAL A 43 -7.384 5.194 -0.689 1.00 0.00 H new ATOM 0 HB VAL A 43 -6.583 4.504 2.167 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.725 3.238 1.164 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -6.307 2.552 0.722 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -5.402 3.534 -0.455 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.490 5.663 1.585 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -5.159 6.056 -0.017 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -5.901 6.739 1.449 1.00 0.00 H new ATOM 642 N SER A 44 -9.151 3.395 1.450 1.00 0.00 N ATOM 643 CA SER A 44 -9.991 2.210 1.578 1.00 0.00 C ATOM 644 C SER A 44 -10.947 2.092 0.395 1.00 0.00 C ATOM 645 O SER A 44 -11.115 1.014 -0.174 1.00 0.00 O ATOM 646 CB SER A 44 -10.784 2.260 2.886 1.00 0.00 C ATOM 647 OG SER A 44 -11.805 3.242 2.826 1.00 0.00 O ATOM 0 H SER A 44 -9.133 3.991 2.278 1.00 0.00 H new ATOM 0 HA SER A 44 -9.342 1.334 1.588 1.00 0.00 H new ATOM 0 HB2 SER A 44 -11.225 1.283 3.085 1.00 0.00 H new ATOM 0 HB3 SER A 44 -10.111 2.480 3.715 1.00 0.00 H new ATOM 0 HG SER A 44 -11.422 4.124 3.012 1.00 0.00 H new ATOM 653 N GLU A 45 -11.570 3.208 0.031 1.00 0.00 N ATOM 654 CA GLU A 45 -12.510 3.229 -1.084 1.00 0.00 C ATOM 655 C GLU A 45 -11.801 2.914 -2.398 1.00 0.00 C ATOM 656 O GLU A 45 -12.232 2.043 -3.155 1.00 0.00 O ATOM 657 CB GLU A 45 -13.195 4.594 -1.176 1.00 0.00 C ATOM 658 CG GLU A 45 -13.993 4.960 0.064 1.00 0.00 C ATOM 659 CD GLU A 45 -14.457 6.403 0.055 1.00 0.00 C ATOM 660 OE1 GLU A 45 -15.427 6.711 -0.668 1.00 0.00 O ATOM 661 OE2 GLU A 45 -13.850 7.225 0.773 1.00 0.00 O ATOM 0 H GLU A 45 -11.441 4.109 0.491 1.00 0.00 H new ATOM 0 HA GLU A 45 -13.265 2.463 -0.905 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -12.439 5.359 -1.350 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -13.859 4.600 -2.040 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -14.860 4.304 0.140 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -13.382 4.784 0.949 1.00 0.00 H new ATOM 668 N HIS A 46 -10.712 3.629 -2.663 1.00 0.00 N ATOM 669 CA HIS A 46 -9.944 3.426 -3.886 1.00 0.00 C ATOM 670 C HIS A 46 -9.804 1.939 -4.199 1.00 0.00 C ATOM 671 O HIS A 46 -10.117 1.495 -5.304 1.00 0.00 O ATOM 672 CB HIS A 46 -8.560 4.064 -3.755 1.00 0.00 C ATOM 673 CG HIS A 46 -7.817 4.154 -5.053 1.00 0.00 C ATOM 674 ND1 HIS A 46 -8.172 5.020 -6.065 1.00 0.00 N ATOM 675 CD2 HIS A 46 -6.732 3.480 -5.500 1.00 0.00 C ATOM 676 CE1 HIS A 46 -7.338 4.875 -7.079 1.00 0.00 C ATOM 677 NE2 HIS A 46 -6.454 3.946 -6.761 1.00 0.00 N ATOM 0 H HIS A 46 -10.342 4.353 -2.048 1.00 0.00 H new ATOM 0 HA HIS A 46 -10.480 3.903 -4.706 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.668 5.065 -3.338 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -7.968 3.485 -3.046 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -8.956 5.671 -6.035 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -6.186 2.717 -4.964 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -7.373 5.422 -8.009 1.00 0.00 H new ATOM 686 N VAL A 47 -9.330 1.175 -3.220 1.00 0.00 N ATOM 687 CA VAL A 47 -9.149 -0.262 -3.391 1.00 0.00 C ATOM 688 C VAL A 47 -10.477 -0.952 -3.683 1.00 0.00 C ATOM 689 O VAL A 47 -10.621 -1.642 -4.691 1.00 0.00 O ATOM 690 CB VAL A 47 -8.514 -0.900 -2.142 1.00 0.00 C ATOM 691 CG1 VAL A 47 -8.330 -2.397 -2.342 1.00 0.00 C ATOM 692 CG2 VAL A 47 -7.188 -0.230 -1.817 1.00 0.00 C ATOM 0 H VAL A 47 -9.064 1.527 -2.300 1.00 0.00 H new ATOM 0 HA VAL A 47 -8.478 -0.398 -4.239 1.00 0.00 H new ATOM 0 HB VAL A 47 -9.187 -0.751 -1.297 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -7.880 -2.831 -1.449 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -9.299 -2.862 -2.522 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -7.679 -2.572 -3.198 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -6.753 -0.694 -0.931 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -6.506 -0.346 -2.659 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -7.353 0.831 -1.627 1.00 0.00 H new ATOM 702 N GLY A 48 -11.445 -0.761 -2.792 1.00 0.00 N ATOM 703 CA GLY A 48 -12.749 -1.372 -2.972 1.00 0.00 C ATOM 704 C GLY A 48 -13.091 -2.347 -1.863 1.00 0.00 C ATOM 705 O GLY A 48 -13.942 -2.065 -1.020 1.00 0.00 O ATOM 0 H GLY A 48 -11.350 -0.194 -1.949 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.509 -0.592 -3.013 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -12.774 -1.892 -3.929 1.00 0.00 H new ATOM 709 N SER A 49 -12.426 -3.498 -1.863 1.00 0.00 N ATOM 710 CA SER A 49 -12.668 -4.520 -0.852 1.00 0.00 C ATOM 711 C SER A 49 -11.569 -4.508 0.206 1.00 0.00 C ATOM 712 O SER A 49 -11.043 -5.556 0.582 1.00 0.00 O ATOM 713 CB SER A 49 -12.749 -5.902 -1.503 1.00 0.00 C ATOM 714 OG SER A 49 -13.884 -6.003 -2.346 1.00 0.00 O ATOM 0 H SER A 49 -11.716 -3.746 -2.552 1.00 0.00 H new ATOM 0 HA SER A 49 -13.618 -4.298 -0.367 1.00 0.00 H new ATOM 0 HB2 SER A 49 -11.844 -6.088 -2.082 1.00 0.00 H new ATOM 0 HB3 SER A 49 -12.797 -6.669 -0.730 1.00 0.00 H new ATOM 0 HG SER A 49 -13.912 -6.895 -2.751 1.00 0.00 H new ATOM 720 N ARG A 50 -11.228 -3.315 0.683 1.00 0.00 N ATOM 721 CA ARG A 50 -10.192 -3.165 1.697 1.00 0.00 C ATOM 722 C ARG A 50 -10.428 -1.912 2.535 1.00 0.00 C ATOM 723 O ARG A 50 -10.631 -0.822 1.998 1.00 0.00 O ATOM 724 CB ARG A 50 -8.812 -3.100 1.040 1.00 0.00 C ATOM 725 CG ARG A 50 -8.474 -4.328 0.210 1.00 0.00 C ATOM 726 CD ARG A 50 -8.240 -5.547 1.088 1.00 0.00 C ATOM 727 NE ARG A 50 -7.977 -6.747 0.299 1.00 0.00 N ATOM 728 CZ ARG A 50 -7.856 -7.961 0.825 1.00 0.00 C ATOM 729 NH1 ARG A 50 -7.973 -8.134 2.135 1.00 0.00 N ATOM 730 NH2 ARG A 50 -7.617 -9.005 0.042 1.00 0.00 N ATOM 0 H ARG A 50 -11.655 -2.438 0.383 1.00 0.00 H new ATOM 0 HA ARG A 50 -10.234 -4.033 2.354 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.763 -2.217 0.403 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -8.055 -2.976 1.815 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -9.286 -4.532 -0.488 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -7.583 -4.131 -0.386 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -7.397 -5.358 1.753 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -9.113 -5.712 1.719 1.00 0.00 H new ATOM 0 HE ARG A 50 -7.881 -6.648 -0.712 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -8.156 -7.334 2.741 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -7.880 -9.067 2.537 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -7.526 -8.876 -0.966 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -7.524 -9.936 0.448 1.00 0.00 H new ATOM 744 N THR A 51 -10.401 -2.074 3.854 1.00 0.00 N ATOM 745 CA THR A 51 -10.614 -0.957 4.766 1.00 0.00 C ATOM 746 C THR A 51 -9.325 -0.174 4.986 1.00 0.00 C ATOM 747 O THR A 51 -8.280 -0.513 4.430 1.00 0.00 O ATOM 748 CB THR A 51 -11.149 -1.438 6.128 1.00 0.00 C ATOM 749 OG1 THR A 51 -10.237 -2.377 6.708 1.00 0.00 O ATOM 750 CG2 THR A 51 -12.519 -2.080 5.975 1.00 0.00 C ATOM 0 H THR A 51 -10.234 -2.968 4.315 1.00 0.00 H new ATOM 0 HA THR A 51 -11.356 -0.307 4.302 1.00 0.00 H new ATOM 0 HB THR A 51 -11.243 -0.572 6.783 1.00 0.00 H new ATOM 0 HG1 THR A 51 -10.583 -2.677 7.574 1.00 0.00 H new ATOM 0 HG21 THR A 51 -12.876 -2.412 6.950 1.00 0.00 H new ATOM 0 HG22 THR A 51 -13.217 -1.353 5.561 1.00 0.00 H new ATOM 0 HG23 THR A 51 -12.447 -2.936 5.304 1.00 0.00 H new ATOM 758 N GLN A 52 -9.406 0.874 5.800 1.00 0.00 N ATOM 759 CA GLN A 52 -8.244 1.704 6.093 1.00 0.00 C ATOM 760 C GLN A 52 -7.105 0.866 6.663 1.00 0.00 C ATOM 761 O GLN A 52 -6.029 0.779 6.071 1.00 0.00 O ATOM 762 CB GLN A 52 -8.619 2.813 7.078 1.00 0.00 C ATOM 763 CG GLN A 52 -9.685 3.760 6.552 1.00 0.00 C ATOM 764 CD GLN A 52 -11.091 3.248 6.791 1.00 0.00 C ATOM 765 OE1 GLN A 52 -11.299 2.309 7.561 1.00 0.00 O ATOM 766 NE2 GLN A 52 -12.066 3.863 6.132 1.00 0.00 N ATOM 0 H GLN A 52 -10.263 1.168 6.268 1.00 0.00 H new ATOM 0 HA GLN A 52 -7.907 2.155 5.160 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -8.972 2.360 8.004 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -7.725 3.386 7.324 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -9.570 4.732 7.032 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -9.535 3.912 5.483 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -11.848 4.637 5.504 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -13.033 3.562 6.254 1.00 0.00 H new ATOM 775 N ASP A 53 -7.348 0.250 7.815 1.00 0.00 N ATOM 776 CA ASP A 53 -6.343 -0.583 8.464 1.00 0.00 C ATOM 777 C ASP A 53 -5.633 -1.470 7.447 1.00 0.00 C ATOM 778 O ASP A 53 -4.433 -1.324 7.212 1.00 0.00 O ATOM 779 CB ASP A 53 -6.988 -1.445 9.550 1.00 0.00 C ATOM 780 CG ASP A 53 -8.032 -0.688 10.346 1.00 0.00 C ATOM 781 OD1 ASP A 53 -7.960 0.558 10.385 1.00 0.00 O ATOM 782 OD2 ASP A 53 -8.921 -1.342 10.932 1.00 0.00 O ATOM 0 H ASP A 53 -8.233 0.312 8.318 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.604 0.074 8.924 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -7.449 -2.319 9.090 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.215 -1.811 10.226 1.00 0.00 H new ATOM 787 N GLU A 54 -6.381 -2.390 6.847 1.00 0.00 N ATOM 788 CA GLU A 54 -5.822 -3.302 5.856 1.00 0.00 C ATOM 789 C GLU A 54 -4.808 -2.586 4.969 1.00 0.00 C ATOM 790 O GLU A 54 -3.655 -3.007 4.861 1.00 0.00 O ATOM 791 CB GLU A 54 -6.936 -3.901 4.995 1.00 0.00 C ATOM 792 CG GLU A 54 -7.785 -4.928 5.726 1.00 0.00 C ATOM 793 CD GLU A 54 -6.950 -5.981 6.429 1.00 0.00 C ATOM 794 OE1 GLU A 54 -5.984 -6.480 5.816 1.00 0.00 O ATOM 795 OE2 GLU A 54 -7.264 -6.305 7.594 1.00 0.00 O ATOM 0 H GLU A 54 -7.376 -2.524 7.030 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.311 -4.106 6.387 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.580 -3.097 4.638 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.493 -4.368 4.116 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -8.413 -4.420 6.457 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -8.453 -5.414 5.015 1.00 0.00 H new ATOM 802 N CYS A 55 -5.245 -1.504 4.335 1.00 0.00 N ATOM 803 CA CYS A 55 -4.376 -0.729 3.456 1.00 0.00 C ATOM 804 C CYS A 55 -3.040 -0.438 4.131 1.00 0.00 C ATOM 805 O CYS A 55 -1.979 -0.609 3.529 1.00 0.00 O ATOM 806 CB CYS A 55 -5.057 0.581 3.058 1.00 0.00 C ATOM 807 SG CYS A 55 -6.666 0.365 2.261 1.00 0.00 S ATOM 0 H CYS A 55 -6.196 -1.143 4.413 1.00 0.00 H new ATOM 0 HA CYS A 55 -4.188 -1.319 2.559 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.184 1.197 3.948 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -4.400 1.129 2.383 1.00 0.00 H new ATOM 0 HG CYS A 55 -7.588 0.247 3.170 1.00 0.00 H new ATOM 813 N ILE A 56 -3.099 0.005 5.382 1.00 0.00 N ATOM 814 CA ILE A 56 -1.893 0.320 6.138 1.00 0.00 C ATOM 815 C ILE A 56 -1.085 -0.938 6.433 1.00 0.00 C ATOM 816 O ILE A 56 0.147 -0.919 6.407 1.00 0.00 O ATOM 817 CB ILE A 56 -2.230 1.025 7.466 1.00 0.00 C ATOM 818 CG1 ILE A 56 -2.927 2.360 7.198 1.00 0.00 C ATOM 819 CG2 ILE A 56 -0.967 1.236 8.288 1.00 0.00 C ATOM 820 CD1 ILE A 56 -3.869 2.783 8.303 1.00 0.00 C ATOM 0 H ILE A 56 -3.969 0.154 5.894 1.00 0.00 H new ATOM 0 HA ILE A 56 -1.299 0.993 5.520 1.00 0.00 H new ATOM 0 HB ILE A 56 -2.909 0.391 8.035 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -2.172 3.134 7.060 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -3.484 2.288 6.264 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -1.221 1.735 9.223 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -0.508 0.271 8.504 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -0.266 1.853 7.726 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -4.327 3.738 8.045 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -4.646 2.029 8.427 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -3.313 2.887 9.235 1.00 0.00 H new ATOM 832 N LEU A 57 -1.784 -2.032 6.714 1.00 0.00 N ATOM 833 CA LEU A 57 -1.132 -3.302 7.013 1.00 0.00 C ATOM 834 C LEU A 57 -0.283 -3.769 5.834 1.00 0.00 C ATOM 835 O LEU A 57 0.930 -3.943 5.959 1.00 0.00 O ATOM 836 CB LEU A 57 -2.175 -4.366 7.358 1.00 0.00 C ATOM 837 CG LEU A 57 -2.599 -4.440 8.825 1.00 0.00 C ATOM 838 CD1 LEU A 57 -3.762 -3.498 9.093 1.00 0.00 C ATOM 839 CD2 LEU A 57 -2.967 -5.867 9.203 1.00 0.00 C ATOM 0 H LEU A 57 -2.803 -2.065 6.741 1.00 0.00 H new ATOM 0 HA LEU A 57 -0.478 -3.152 7.872 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -3.063 -4.185 6.753 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -1.782 -5.340 7.065 1.00 0.00 H new ATOM 0 HG LEU A 57 -1.757 -4.128 9.443 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.050 -3.565 10.142 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.462 -2.476 8.863 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.609 -3.778 8.466 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -3.266 -5.900 10.251 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.793 -6.207 8.579 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.106 -6.517 9.051 1.00 0.00 H new ATOM 851 N HIS A 58 -0.929 -3.968 4.689 1.00 0.00 N ATOM 852 CA HIS A 58 -0.233 -4.412 3.487 1.00 0.00 C ATOM 853 C HIS A 58 0.893 -3.449 3.123 1.00 0.00 C ATOM 854 O HIS A 58 1.986 -3.869 2.744 1.00 0.00 O ATOM 855 CB HIS A 58 -1.213 -4.533 2.320 1.00 0.00 C ATOM 856 CG HIS A 58 -0.552 -4.834 1.010 1.00 0.00 C ATOM 857 ND1 HIS A 58 0.478 -5.742 0.878 1.00 0.00 N ATOM 858 CD2 HIS A 58 -0.779 -4.342 -0.230 1.00 0.00 C ATOM 859 CE1 HIS A 58 0.856 -5.794 -0.387 1.00 0.00 C ATOM 860 NE2 HIS A 58 0.108 -4.954 -1.080 1.00 0.00 N ATOM 0 H HIS A 58 -1.932 -3.829 4.569 1.00 0.00 H new ATOM 0 HA HIS A 58 0.202 -5.391 3.690 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -1.934 -5.319 2.542 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -1.773 -3.603 2.229 1.00 0.00 H new ATOM 0 HD1 HIS A 58 0.884 -6.288 1.638 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -1.520 -3.605 -0.501 1.00 0.00 H new ATOM 0 HE1 HIS A 58 1.643 -6.417 -0.786 1.00 0.00 H new ATOM 869 N PHE A 59 0.618 -2.154 3.241 1.00 0.00 N ATOM 870 CA PHE A 59 1.606 -1.130 2.923 1.00 0.00 C ATOM 871 C PHE A 59 2.904 -1.371 3.688 1.00 0.00 C ATOM 872 O PHE A 59 3.973 -1.511 3.092 1.00 0.00 O ATOM 873 CB PHE A 59 1.057 0.259 3.252 1.00 0.00 C ATOM 874 CG PHE A 59 2.127 1.282 3.506 1.00 0.00 C ATOM 875 CD1 PHE A 59 2.755 1.924 2.451 1.00 0.00 C ATOM 876 CD2 PHE A 59 2.506 1.601 4.800 1.00 0.00 C ATOM 877 CE1 PHE A 59 3.740 2.866 2.681 1.00 0.00 C ATOM 878 CE2 PHE A 59 3.490 2.543 5.036 1.00 0.00 C ATOM 879 CZ PHE A 59 4.109 3.175 3.975 1.00 0.00 C ATOM 0 H PHE A 59 -0.281 -1.789 3.555 1.00 0.00 H new ATOM 0 HA PHE A 59 1.818 -1.185 1.855 1.00 0.00 H new ATOM 0 HB2 PHE A 59 0.430 0.598 2.427 1.00 0.00 H new ATOM 0 HB3 PHE A 59 0.417 0.189 4.131 1.00 0.00 H new ATOM 0 HD1 PHE A 59 2.471 1.685 1.437 1.00 0.00 H new ATOM 0 HD2 PHE A 59 2.027 1.108 5.633 1.00 0.00 H new ATOM 0 HE1 PHE A 59 4.220 3.360 1.849 1.00 0.00 H new ATOM 0 HE2 PHE A 59 3.775 2.785 6.049 1.00 0.00 H new ATOM 0 HZ PHE A 59 4.880 3.909 4.157 1.00 0.00 H new ATOM 889 N LEU A 60 2.803 -1.418 5.012 1.00 0.00 N ATOM 890 CA LEU A 60 3.968 -1.641 5.860 1.00 0.00 C ATOM 891 C LEU A 60 4.960 -2.585 5.187 1.00 0.00 C ATOM 892 O LEU A 60 6.166 -2.340 5.192 1.00 0.00 O ATOM 893 CB LEU A 60 3.537 -2.215 7.211 1.00 0.00 C ATOM 894 CG LEU A 60 2.882 -1.231 8.181 1.00 0.00 C ATOM 895 CD1 LEU A 60 2.042 -1.973 9.208 1.00 0.00 C ATOM 896 CD2 LEU A 60 3.938 -0.378 8.869 1.00 0.00 C ATOM 0 H LEU A 60 1.926 -1.305 5.521 1.00 0.00 H new ATOM 0 HA LEU A 60 4.459 -0.681 6.019 1.00 0.00 H new ATOM 0 HB2 LEU A 60 2.840 -3.033 7.030 1.00 0.00 H new ATOM 0 HB3 LEU A 60 4.413 -2.644 7.697 1.00 0.00 H new ATOM 0 HG LEU A 60 2.225 -0.573 7.612 1.00 0.00 H new ATOM 0 HD11 LEU A 60 1.584 -1.256 9.890 1.00 0.00 H new ATOM 0 HD12 LEU A 60 1.262 -2.540 8.699 1.00 0.00 H new ATOM 0 HD13 LEU A 60 2.677 -2.656 9.773 1.00 0.00 H new ATOM 0 HD21 LEU A 60 3.454 0.317 9.556 1.00 0.00 H new ATOM 0 HD22 LEU A 60 4.620 -1.021 9.425 1.00 0.00 H new ATOM 0 HD23 LEU A 60 4.497 0.183 8.120 1.00 0.00 H new