USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 354 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 49 CYS SG : rot 150:sc= -0.344 USER MOD Set 1.2: A 52 CYS SG : rot -48:sc= 0.00355 USER MOD Set 1.3: A 65 HIS : no HD1:sc= -0.62 X(o=-0.96,f=-1.1) USER MOD Set 2.1: A 21 CYS SG : rot 159:sc= -1.06 USER MOD Set 2.2: A 24 CYS SG : rot -54:sc= 0.135 USER MOD Set 2.3: A 37 HIS : no HD1:sc= -0.483 K(o=-1.3,f=-5.3) USER MOD Set 2.4: A 41 HIS : no HD1:sc= 0.0963 K(o=-1.3,f=-2.9) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -140:sc= 0.936 (180deg=-0.173) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 71:sc= 0.711 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 31 SER OG : rot 180:sc=-0.00812 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot -51:sc= 1.21 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= 0.11 K(o=0.11,f=-3.6!) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 61 HIS : no HD1:sc= -4.54! C(o=-4.5!,f=-4.3!) USER MOD Single : A 66 HIS :FLIP no HE2:sc= -1.74 F(o=-2.3!,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 285 N TYR A 19 9.832 8.516 15.563 1.00 0.00 N ATOM 286 CA TYR A 19 10.455 8.342 14.257 1.00 0.00 C ATOM 287 C TYR A 19 9.403 8.298 13.153 1.00 0.00 C ATOM 288 O TYR A 19 8.217 8.100 13.416 1.00 0.00 O ATOM 289 CB TYR A 19 11.289 7.059 14.234 1.00 0.00 C ATOM 290 CG TYR A 19 12.320 6.987 15.337 1.00 0.00 C ATOM 291 CD1 TYR A 19 11.943 6.751 16.653 1.00 0.00 C ATOM 292 CD2 TYR A 19 13.672 7.155 15.063 1.00 0.00 C ATOM 293 CE1 TYR A 19 12.882 6.685 17.664 1.00 0.00 C ATOM 294 CE2 TYR A 19 14.618 7.089 16.067 1.00 0.00 C ATOM 295 CZ TYR A 19 14.218 6.855 17.366 1.00 0.00 C ATOM 296 OH TYR A 19 15.157 6.789 18.370 1.00 0.00 O ATOM 0 HA TYR A 19 11.108 9.196 14.077 1.00 0.00 H new ATOM 0 HB2 TYR A 19 10.622 6.201 14.315 1.00 0.00 H new ATOM 0 HB3 TYR A 19 11.794 6.981 13.271 1.00 0.00 H new ATOM 0 HD1 TYR A 19 10.898 6.617 16.890 1.00 0.00 H new ATOM 0 HD2 TYR A 19 13.988 7.340 14.047 1.00 0.00 H new ATOM 0 HE1 TYR A 19 12.572 6.501 18.682 1.00 0.00 H new ATOM 0 HE2 TYR A 19 15.665 7.220 15.836 1.00 0.00 H new ATOM 0 HH TYR A 19 16.050 6.929 17.992 1.00 0.00 H new ATOM 306 N LYS A 20 9.847 8.484 11.914 1.00 0.00 N ATOM 307 CA LYS A 20 8.947 8.464 10.767 1.00 0.00 C ATOM 308 C LYS A 20 9.731 8.504 9.460 1.00 0.00 C ATOM 309 O LYS A 20 10.903 8.883 9.437 1.00 0.00 O ATOM 310 CB LYS A 20 7.981 9.649 10.831 1.00 0.00 C ATOM 311 CG LYS A 20 6.988 9.687 9.682 1.00 0.00 C ATOM 312 CD LYS A 20 5.822 10.614 9.983 1.00 0.00 C ATOM 313 CE LYS A 20 4.579 10.218 9.201 1.00 0.00 C ATOM 314 NZ LYS A 20 3.968 8.966 9.728 1.00 0.00 N ATOM 0 H LYS A 20 10.825 8.650 11.679 1.00 0.00 H new ATOM 0 HA LYS A 20 8.377 7.536 10.800 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.433 9.610 11.772 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.555 10.575 10.835 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.493 10.019 8.775 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.614 8.681 9.490 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.604 10.591 11.051 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.098 11.639 9.736 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.849 11.026 9.247 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.838 10.082 8.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.644 8.377 8.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.675 8.442 10.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.158 9.204 10.336 1.00 0.00 H new ATOM 328 N CYS A 21 9.078 8.111 8.371 1.00 0.00 N ATOM 329 CA CYS A 21 9.712 8.103 7.059 1.00 0.00 C ATOM 330 C CYS A 21 9.065 9.130 6.135 1.00 0.00 C ATOM 331 O CYS A 21 8.279 8.780 5.254 1.00 0.00 O ATOM 332 CB CYS A 21 9.621 6.709 6.434 1.00 0.00 C ATOM 333 SG CYS A 21 10.770 6.439 5.047 1.00 0.00 S ATOM 0 H CYS A 21 8.109 7.794 8.372 1.00 0.00 H new ATOM 0 HA CYS A 21 10.761 8.368 7.189 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.817 5.964 7.205 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.602 6.545 6.084 1.00 0.00 H new ATOM 0 HG CYS A 21 10.948 5.163 4.873 1.00 0.00 H new ATOM 338 N ASP A 22 9.402 10.398 6.341 1.00 0.00 N ATOM 339 CA ASP A 22 8.855 11.477 5.526 1.00 0.00 C ATOM 340 C ASP A 22 8.707 11.038 4.073 1.00 0.00 C ATOM 341 O ASP A 22 7.774 11.448 3.383 1.00 0.00 O ATOM 342 CB ASP A 22 9.751 12.713 5.611 1.00 0.00 C ATOM 343 CG ASP A 22 11.177 12.425 5.184 1.00 0.00 C ATOM 344 OD1 ASP A 22 11.976 11.990 6.040 1.00 0.00 O ATOM 345 OD2 ASP A 22 11.494 12.633 3.994 1.00 0.00 O ATOM 0 H ASP A 22 10.051 10.704 7.065 1.00 0.00 H new ATOM 0 HA ASP A 22 7.867 11.728 5.913 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.338 13.501 4.981 1.00 0.00 H new ATOM 0 HB3 ASP A 22 9.750 13.089 6.634 1.00 0.00 H new ATOM 350 N GLU A 23 9.635 10.204 3.614 1.00 0.00 N ATOM 351 CA GLU A 23 9.609 9.712 2.242 1.00 0.00 C ATOM 352 C GLU A 23 8.211 9.229 1.864 1.00 0.00 C ATOM 353 O GLU A 23 7.637 9.672 0.869 1.00 0.00 O ATOM 354 CB GLU A 23 10.618 8.576 2.064 1.00 0.00 C ATOM 355 CG GLU A 23 11.999 9.050 1.643 1.00 0.00 C ATOM 356 CD GLU A 23 12.780 7.983 0.900 1.00 0.00 C ATOM 357 OE1 GLU A 23 12.184 7.305 0.037 1.00 0.00 O ATOM 358 OE2 GLU A 23 13.986 7.826 1.181 1.00 0.00 O ATOM 0 H GLU A 23 10.414 9.855 4.172 1.00 0.00 H new ATOM 0 HA GLU A 23 9.881 10.536 1.583 1.00 0.00 H new ATOM 0 HB2 GLU A 23 10.702 8.026 3.001 1.00 0.00 H new ATOM 0 HB3 GLU A 23 10.239 7.878 1.317 1.00 0.00 H new ATOM 0 HG2 GLU A 23 11.899 9.930 1.008 1.00 0.00 H new ATOM 0 HG3 GLU A 23 12.559 9.356 2.527 1.00 0.00 H new ATOM 365 N CYS A 24 7.670 8.318 2.665 1.00 0.00 N ATOM 366 CA CYS A 24 6.341 7.773 2.416 1.00 0.00 C ATOM 367 C CYS A 24 5.342 8.281 3.451 1.00 0.00 C ATOM 368 O CYS A 24 4.251 8.734 3.107 1.00 0.00 O ATOM 369 CB CYS A 24 6.382 6.244 2.438 1.00 0.00 C ATOM 370 SG CYS A 24 7.311 5.545 3.841 1.00 0.00 S ATOM 0 H CYS A 24 8.132 7.941 3.493 1.00 0.00 H new ATOM 0 HA CYS A 24 6.017 8.107 1.430 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.361 5.864 2.467 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.828 5.890 1.508 1.00 0.00 H new ATOM 0 HG CYS A 24 8.503 6.063 3.873 1.00 0.00 H new ATOM 375 N GLY A 25 5.723 8.202 4.723 1.00 0.00 N ATOM 376 CA GLY A 25 4.850 8.658 5.789 1.00 0.00 C ATOM 377 C GLY A 25 4.542 7.565 6.793 1.00 0.00 C ATOM 378 O GLY A 25 3.444 7.511 7.346 1.00 0.00 O ATOM 0 H GLY A 25 6.621 7.830 5.034 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.317 9.498 6.303 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.918 9.026 5.359 1.00 0.00 H new ATOM 382 N LYS A 26 5.513 6.689 7.028 1.00 0.00 N ATOM 383 CA LYS A 26 5.341 5.590 7.972 1.00 0.00 C ATOM 384 C LYS A 26 6.164 5.825 9.235 1.00 0.00 C ATOM 385 O LYS A 26 7.222 6.452 9.190 1.00 0.00 O ATOM 386 CB LYS A 26 5.749 4.266 7.323 1.00 0.00 C ATOM 387 CG LYS A 26 4.605 3.554 6.621 1.00 0.00 C ATOM 388 CD LYS A 26 5.102 2.716 5.455 1.00 0.00 C ATOM 389 CE LYS A 26 4.004 1.816 4.908 1.00 0.00 C ATOM 390 NZ LYS A 26 3.157 2.522 3.907 1.00 0.00 N ATOM 0 H LYS A 26 6.428 6.718 6.578 1.00 0.00 H new ATOM 0 HA LYS A 26 4.288 5.542 8.249 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.545 4.454 6.603 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.161 3.608 8.088 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.082 2.915 7.332 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.884 4.288 6.261 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.465 3.371 4.663 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.947 2.107 5.777 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.452 0.935 4.448 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.379 1.465 5.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.421 1.876 3.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.710 3.349 4.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 3.748 2.835 3.111 1.00 0.00 H new ATOM 404 N SER A 27 5.671 5.315 10.359 1.00 0.00 N ATOM 405 CA SER A 27 6.359 5.471 11.635 1.00 0.00 C ATOM 406 C SER A 27 6.695 4.112 12.241 1.00 0.00 C ATOM 407 O SER A 27 6.284 3.072 11.727 1.00 0.00 O ATOM 408 CB SER A 27 5.498 6.278 12.608 1.00 0.00 C ATOM 409 OG SER A 27 6.110 6.361 13.884 1.00 0.00 O ATOM 0 H SER A 27 4.798 4.790 10.412 1.00 0.00 H new ATOM 0 HA SER A 27 7.290 6.008 11.454 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.339 7.281 12.212 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.517 5.813 12.702 1.00 0.00 H new ATOM 0 HG SER A 27 6.893 6.948 13.834 1.00 0.00 H new ATOM 415 N PHE A 28 7.443 4.129 13.339 1.00 0.00 N ATOM 416 CA PHE A 28 7.836 2.899 14.016 1.00 0.00 C ATOM 417 C PHE A 28 8.219 3.175 15.467 1.00 0.00 C ATOM 418 O PHE A 28 8.715 4.253 15.795 1.00 0.00 O ATOM 419 CB PHE A 28 9.006 2.239 13.284 1.00 0.00 C ATOM 420 CG PHE A 28 8.792 2.114 11.803 1.00 0.00 C ATOM 421 CD1 PHE A 28 8.979 3.204 10.968 1.00 0.00 C ATOM 422 CD2 PHE A 28 8.405 0.906 11.245 1.00 0.00 C ATOM 423 CE1 PHE A 28 8.783 3.091 9.604 1.00 0.00 C ATOM 424 CE2 PHE A 28 8.208 0.788 9.883 1.00 0.00 C ATOM 425 CZ PHE A 28 8.396 1.882 9.061 1.00 0.00 C ATOM 0 H PHE A 28 7.789 4.982 13.779 1.00 0.00 H new ATOM 0 HA PHE A 28 6.983 2.221 14.007 1.00 0.00 H new ATOM 0 HB2 PHE A 28 9.911 2.819 13.465 1.00 0.00 H new ATOM 0 HB3 PHE A 28 9.174 1.247 13.704 1.00 0.00 H new ATOM 0 HD1 PHE A 28 9.281 4.152 11.387 1.00 0.00 H new ATOM 0 HD2 PHE A 28 8.256 0.047 11.882 1.00 0.00 H new ATOM 0 HE1 PHE A 28 8.933 3.948 8.964 1.00 0.00 H new ATOM 0 HE2 PHE A 28 7.907 -0.159 9.461 1.00 0.00 H new ATOM 0 HZ PHE A 28 8.241 1.792 7.996 1.00 0.00 H new ATOM 435 N SER A 29 7.985 2.194 16.332 1.00 0.00 N ATOM 436 CA SER A 29 8.301 2.331 17.749 1.00 0.00 C ATOM 437 C SER A 29 9.810 2.293 17.975 1.00 0.00 C ATOM 438 O SER A 29 10.358 3.103 18.723 1.00 0.00 O ATOM 439 CB SER A 29 7.625 1.220 18.555 1.00 0.00 C ATOM 440 OG SER A 29 6.227 1.202 18.324 1.00 0.00 O ATOM 0 H SER A 29 7.577 1.295 16.076 1.00 0.00 H new ATOM 0 HA SER A 29 7.924 3.296 18.088 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.054 0.256 18.283 1.00 0.00 H new ATOM 0 HB3 SER A 29 7.820 1.367 19.617 1.00 0.00 H new ATOM 0 HG SER A 29 5.818 0.482 18.849 1.00 0.00 H new ATOM 446 N HIS A 30 10.476 1.346 17.323 1.00 0.00 N ATOM 447 CA HIS A 30 11.921 1.201 17.451 1.00 0.00 C ATOM 448 C HIS A 30 12.632 1.714 16.202 1.00 0.00 C ATOM 449 O HIS A 30 12.162 1.514 15.082 1.00 0.00 O ATOM 450 CB HIS A 30 12.289 -0.263 17.695 1.00 0.00 C ATOM 451 CG HIS A 30 13.533 -0.441 18.509 1.00 0.00 C ATOM 452 ND1 HIS A 30 14.762 -0.727 17.953 1.00 0.00 N ATOM 453 CD2 HIS A 30 13.735 -0.369 19.846 1.00 0.00 C ATOM 454 CE1 HIS A 30 15.665 -0.826 18.912 1.00 0.00 C ATOM 455 NE2 HIS A 30 15.067 -0.612 20.070 1.00 0.00 N ATOM 0 H HIS A 30 10.038 0.667 16.700 1.00 0.00 H new ATOM 0 HA HIS A 30 12.246 1.797 18.304 1.00 0.00 H new ATOM 0 HB2 HIS A 30 11.460 -0.758 18.201 1.00 0.00 H new ATOM 0 HB3 HIS A 30 12.419 -0.761 16.734 1.00 0.00 H new ATOM 0 HD2 HIS A 30 12.987 -0.159 20.596 1.00 0.00 H new ATOM 0 HE1 HIS A 30 16.713 -1.045 18.773 1.00 0.00 H new ATOM 0 HE2 HIS A 30 15.522 -0.625 20.983 1.00 0.00 H new ATOM 463 N SER A 31 13.766 2.378 16.403 1.00 0.00 N ATOM 464 CA SER A 31 14.538 2.925 15.294 1.00 0.00 C ATOM 465 C SER A 31 14.924 1.827 14.308 1.00 0.00 C ATOM 466 O SER A 31 14.775 1.985 13.096 1.00 0.00 O ATOM 467 CB SER A 31 15.796 3.623 15.816 1.00 0.00 C ATOM 468 OG SER A 31 16.585 2.738 16.593 1.00 0.00 O ATOM 0 H SER A 31 14.170 2.550 17.324 1.00 0.00 H new ATOM 0 HA SER A 31 13.916 3.654 14.775 1.00 0.00 H new ATOM 0 HB2 SER A 31 16.383 3.997 14.977 1.00 0.00 H new ATOM 0 HB3 SER A 31 15.513 4.487 16.418 1.00 0.00 H new ATOM 0 HG SER A 31 17.384 3.207 16.913 1.00 0.00 H new ATOM 474 N SER A 32 15.422 0.713 14.837 1.00 0.00 N ATOM 475 CA SER A 32 15.834 -0.411 14.004 1.00 0.00 C ATOM 476 C SER A 32 14.776 -0.721 12.948 1.00 0.00 C ATOM 477 O SER A 32 15.064 -0.737 11.752 1.00 0.00 O ATOM 478 CB SER A 32 16.086 -1.648 14.868 1.00 0.00 C ATOM 479 OG SER A 32 16.457 -2.759 14.072 1.00 0.00 O ATOM 0 H SER A 32 15.550 0.565 15.838 1.00 0.00 H new ATOM 0 HA SER A 32 16.759 -0.136 13.497 1.00 0.00 H new ATOM 0 HB2 SER A 32 16.873 -1.436 15.591 1.00 0.00 H new ATOM 0 HB3 SER A 32 15.187 -1.888 15.436 1.00 0.00 H new ATOM 0 HG SER A 32 16.614 -3.536 14.648 1.00 0.00 H new ATOM 485 N ASP A 33 13.552 -0.966 13.401 1.00 0.00 N ATOM 486 CA ASP A 33 12.450 -1.275 12.497 1.00 0.00 C ATOM 487 C ASP A 33 12.451 -0.332 11.298 1.00 0.00 C ATOM 488 O ASP A 33 12.578 -0.767 10.153 1.00 0.00 O ATOM 489 CB ASP A 33 11.114 -1.180 13.236 1.00 0.00 C ATOM 490 CG ASP A 33 11.005 -2.185 14.366 1.00 0.00 C ATOM 491 OD1 ASP A 33 11.535 -3.305 14.216 1.00 0.00 O ATOM 492 OD2 ASP A 33 10.388 -1.851 15.400 1.00 0.00 O ATOM 0 H ASP A 33 13.297 -0.957 14.389 1.00 0.00 H new ATOM 0 HA ASP A 33 12.584 -2.294 12.135 1.00 0.00 H new ATOM 0 HB2 ASP A 33 10.994 -0.173 13.636 1.00 0.00 H new ATOM 0 HB3 ASP A 33 10.299 -1.341 12.530 1.00 0.00 H new ATOM 497 N LEU A 34 12.306 0.961 11.568 1.00 0.00 N ATOM 498 CA LEU A 34 12.289 1.966 10.511 1.00 0.00 C ATOM 499 C LEU A 34 13.416 1.725 9.512 1.00 0.00 C ATOM 500 O LEU A 34 13.205 1.771 8.300 1.00 0.00 O ATOM 501 CB LEU A 34 12.415 3.367 11.111 1.00 0.00 C ATOM 502 CG LEU A 34 12.805 4.481 10.139 1.00 0.00 C ATOM 503 CD1 LEU A 34 11.714 4.688 9.099 1.00 0.00 C ATOM 504 CD2 LEU A 34 13.079 5.775 10.892 1.00 0.00 C ATOM 0 H LEU A 34 12.199 1.338 12.510 1.00 0.00 H new ATOM 0 HA LEU A 34 11.338 1.887 9.984 1.00 0.00 H new ATOM 0 HB2 LEU A 34 11.463 3.630 11.571 1.00 0.00 H new ATOM 0 HB3 LEU A 34 13.156 3.333 11.910 1.00 0.00 H new ATOM 0 HG LEU A 34 13.718 4.184 9.624 1.00 0.00 H new ATOM 0 HD11 LEU A 34 12.009 5.485 8.416 1.00 0.00 H new ATOM 0 HD12 LEU A 34 11.566 3.765 8.538 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.784 4.963 9.597 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.355 6.556 10.184 1.00 0.00 H new ATOM 0 HD22 LEU A 34 12.183 6.077 11.435 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.895 5.620 11.597 1.00 0.00 H new ATOM 516 N SER A 35 14.613 1.466 10.029 1.00 0.00 N ATOM 517 CA SER A 35 15.774 1.219 9.182 1.00 0.00 C ATOM 518 C SER A 35 15.474 0.134 8.152 1.00 0.00 C ATOM 519 O SER A 35 15.717 0.310 6.958 1.00 0.00 O ATOM 520 CB SER A 35 16.976 0.811 10.035 1.00 0.00 C ATOM 521 OG SER A 35 18.159 0.757 9.257 1.00 0.00 O ATOM 0 H SER A 35 14.804 1.422 11.030 1.00 0.00 H new ATOM 0 HA SER A 35 16.010 2.142 8.653 1.00 0.00 H new ATOM 0 HB2 SER A 35 17.106 1.523 10.850 1.00 0.00 H new ATOM 0 HB3 SER A 35 16.790 -0.163 10.488 1.00 0.00 H new ATOM 0 HG SER A 35 18.913 0.495 9.826 1.00 0.00 H new ATOM 527 N LYS A 36 14.945 -0.990 8.624 1.00 0.00 N ATOM 528 CA LYS A 36 14.610 -2.105 7.746 1.00 0.00 C ATOM 529 C LYS A 36 13.555 -1.695 6.724 1.00 0.00 C ATOM 530 O LYS A 36 13.659 -2.027 5.542 1.00 0.00 O ATOM 531 CB LYS A 36 14.104 -3.293 8.568 1.00 0.00 C ATOM 532 CG LYS A 36 15.179 -3.947 9.418 1.00 0.00 C ATOM 533 CD LYS A 36 14.577 -4.750 10.559 1.00 0.00 C ATOM 534 CE LYS A 36 15.628 -5.122 11.594 1.00 0.00 C ATOM 535 NZ LYS A 36 16.573 -6.151 11.079 1.00 0.00 N ATOM 0 H LYS A 36 14.739 -1.153 9.610 1.00 0.00 H new ATOM 0 HA LYS A 36 15.513 -2.398 7.211 1.00 0.00 H new ATOM 0 HB2 LYS A 36 13.295 -2.957 9.216 1.00 0.00 H new ATOM 0 HB3 LYS A 36 13.683 -4.038 7.893 1.00 0.00 H new ATOM 0 HG2 LYS A 36 15.789 -4.600 8.795 1.00 0.00 H new ATOM 0 HG3 LYS A 36 15.841 -3.181 9.821 1.00 0.00 H new ATOM 0 HD2 LYS A 36 13.785 -4.171 11.035 1.00 0.00 H new ATOM 0 HD3 LYS A 36 14.117 -5.656 10.165 1.00 0.00 H new ATOM 0 HE2 LYS A 36 16.184 -4.230 11.883 1.00 0.00 H new ATOM 0 HE3 LYS A 36 15.137 -5.497 12.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 17.274 -6.378 11.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 16.046 -7.011 10.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 17.061 -5.784 10.237 1.00 0.00 H new ATOM 549 N HIS A 37 12.540 -0.970 7.184 1.00 0.00 N ATOM 550 CA HIS A 37 11.467 -0.513 6.309 1.00 0.00 C ATOM 551 C HIS A 37 12.034 0.152 5.058 1.00 0.00 C ATOM 552 O HIS A 37 11.704 -0.232 3.935 1.00 0.00 O ATOM 553 CB HIS A 37 10.555 0.463 7.051 1.00 0.00 C ATOM 554 CG HIS A 37 9.881 1.454 6.153 1.00 0.00 C ATOM 555 ND1 HIS A 37 8.800 1.135 5.358 1.00 0.00 N ATOM 556 CD2 HIS A 37 10.138 2.764 5.929 1.00 0.00 C ATOM 557 CE1 HIS A 37 8.423 2.206 4.682 1.00 0.00 C ATOM 558 NE2 HIS A 37 9.218 3.208 5.011 1.00 0.00 N ATOM 0 H HIS A 37 12.438 -0.686 8.159 1.00 0.00 H new ATOM 0 HA HIS A 37 10.884 -1.382 6.005 1.00 0.00 H new ATOM 0 HB2 HIS A 37 9.795 -0.102 7.591 1.00 0.00 H new ATOM 0 HB3 HIS A 37 11.142 1.000 7.796 1.00 0.00 H new ATOM 0 HD2 HIS A 37 10.921 3.351 6.387 1.00 0.00 H new ATOM 0 HE1 HIS A 37 7.604 2.254 3.980 1.00 0.00 H new ATOM 0 HE2 HIS A 37 9.158 4.157 4.643 1.00 0.00 H new ATOM 566 N ARG A 38 12.886 1.152 5.260 1.00 0.00 N ATOM 567 CA ARG A 38 13.496 1.872 4.148 1.00 0.00 C ATOM 568 C ARG A 38 13.822 0.923 2.999 1.00 0.00 C ATOM 569 O ARG A 38 13.568 1.232 1.835 1.00 0.00 O ATOM 570 CB ARG A 38 14.768 2.585 4.612 1.00 0.00 C ATOM 571 CG ARG A 38 14.524 3.998 5.117 1.00 0.00 C ATOM 572 CD ARG A 38 14.008 3.996 6.547 1.00 0.00 C ATOM 573 NE ARG A 38 14.292 5.254 7.233 1.00 0.00 N ATOM 574 CZ ARG A 38 15.511 5.629 7.605 1.00 0.00 C ATOM 575 NH1 ARG A 38 16.553 4.847 7.358 1.00 0.00 N ATOM 576 NH2 ARG A 38 15.689 6.789 8.225 1.00 0.00 N ATOM 0 H ARG A 38 13.169 1.482 6.183 1.00 0.00 H new ATOM 0 HA ARG A 38 12.781 2.613 3.791 1.00 0.00 H new ATOM 0 HB2 ARG A 38 15.234 2.000 5.405 1.00 0.00 H new ATOM 0 HB3 ARG A 38 15.477 2.621 3.785 1.00 0.00 H new ATOM 0 HG2 ARG A 38 15.451 4.570 5.064 1.00 0.00 H new ATOM 0 HG3 ARG A 38 13.804 4.498 4.470 1.00 0.00 H new ATOM 0 HD2 ARG A 38 12.932 3.819 6.544 1.00 0.00 H new ATOM 0 HD3 ARG A 38 14.465 3.173 7.096 1.00 0.00 H new ATOM 0 HE ARG A 38 13.512 5.879 7.438 1.00 0.00 H new ATOM 0 HH11 ARG A 38 16.420 3.955 6.881 1.00 0.00 H new ATOM 0 HH12 ARG A 38 17.488 5.137 7.645 1.00 0.00 H new ATOM 0 HH21 ARG A 38 14.890 7.393 8.416 1.00 0.00 H new ATOM 0 HH22 ARG A 38 16.625 7.076 8.510 1.00 0.00 H new ATOM 590 N ARG A 39 14.385 -0.233 3.335 1.00 0.00 N ATOM 591 CA ARG A 39 14.747 -1.226 2.331 1.00 0.00 C ATOM 592 C ARG A 39 13.646 -1.369 1.285 1.00 0.00 C ATOM 593 O ARG A 39 13.910 -1.361 0.083 1.00 0.00 O ATOM 594 CB ARG A 39 15.015 -2.579 2.994 1.00 0.00 C ATOM 595 CG ARG A 39 16.150 -2.548 4.004 1.00 0.00 C ATOM 596 CD ARG A 39 16.553 -3.950 4.433 1.00 0.00 C ATOM 597 NE ARG A 39 17.083 -4.732 3.319 1.00 0.00 N ATOM 598 CZ ARG A 39 17.098 -6.060 3.294 1.00 0.00 C ATOM 599 NH1 ARG A 39 16.613 -6.751 4.317 1.00 0.00 N ATOM 600 NH2 ARG A 39 17.597 -6.700 2.244 1.00 0.00 N ATOM 0 H ARG A 39 14.600 -0.505 4.294 1.00 0.00 H new ATOM 0 HA ARG A 39 15.655 -0.887 1.833 1.00 0.00 H new ATOM 0 HB2 ARG A 39 14.106 -2.916 3.492 1.00 0.00 H new ATOM 0 HB3 ARG A 39 15.247 -3.313 2.222 1.00 0.00 H new ATOM 0 HG2 ARG A 39 17.010 -2.038 3.571 1.00 0.00 H new ATOM 0 HG3 ARG A 39 15.845 -1.973 4.878 1.00 0.00 H new ATOM 0 HD2 ARG A 39 17.304 -3.886 5.221 1.00 0.00 H new ATOM 0 HD3 ARG A 39 15.689 -4.462 4.857 1.00 0.00 H new ATOM 0 HE ARG A 39 17.463 -4.231 2.516 1.00 0.00 H new ATOM 0 HH11 ARG A 39 16.227 -6.263 5.125 1.00 0.00 H new ATOM 0 HH12 ARG A 39 16.626 -7.771 4.295 1.00 0.00 H new ATOM 0 HH21 ARG A 39 17.970 -6.172 1.455 1.00 0.00 H new ATOM 0 HH22 ARG A 39 17.608 -7.720 2.226 1.00 0.00 H new ATOM 614 N THR A 40 12.408 -1.502 1.752 1.00 0.00 N ATOM 615 CA THR A 40 11.266 -1.649 0.858 1.00 0.00 C ATOM 616 C THR A 40 11.367 -0.693 -0.325 1.00 0.00 C ATOM 617 O THR A 40 11.108 -1.073 -1.467 1.00 0.00 O ATOM 618 CB THR A 40 9.938 -1.395 1.597 1.00 0.00 C ATOM 619 OG1 THR A 40 9.924 -0.068 2.137 1.00 0.00 O ATOM 620 CG2 THR A 40 9.739 -2.406 2.716 1.00 0.00 C ATOM 0 H THR A 40 12.171 -1.511 2.744 1.00 0.00 H new ATOM 0 HA THR A 40 11.280 -2.676 0.494 1.00 0.00 H new ATOM 0 HB THR A 40 9.123 -1.504 0.882 1.00 0.00 H new ATOM 0 HG1 THR A 40 10.743 0.084 2.654 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.795 -2.206 3.223 1.00 0.00 H new ATOM 0 HG22 THR A 40 9.721 -3.412 2.298 1.00 0.00 H new ATOM 0 HG23 THR A 40 10.559 -2.325 3.430 1.00 0.00 H new ATOM 628 N HIS A 41 11.746 0.550 -0.045 1.00 0.00 N ATOM 629 CA HIS A 41 11.883 1.561 -1.087 1.00 0.00 C ATOM 630 C HIS A 41 12.778 1.059 -2.217 1.00 0.00 C ATOM 631 O HIS A 41 12.352 0.972 -3.369 1.00 0.00 O ATOM 632 CB HIS A 41 12.455 2.853 -0.503 1.00 0.00 C ATOM 633 CG HIS A 41 11.492 3.592 0.373 1.00 0.00 C ATOM 634 ND1 HIS A 41 10.194 3.868 -0.001 1.00 0.00 N ATOM 635 CD2 HIS A 41 11.643 4.113 1.613 1.00 0.00 C ATOM 636 CE1 HIS A 41 9.588 4.528 0.970 1.00 0.00 C ATOM 637 NE2 HIS A 41 10.446 4.689 1.962 1.00 0.00 N ATOM 0 H HIS A 41 11.964 0.881 0.895 1.00 0.00 H new ATOM 0 HA HIS A 41 10.892 1.763 -1.494 1.00 0.00 H new ATOM 0 HB2 HIS A 41 13.350 2.617 0.073 1.00 0.00 H new ATOM 0 HB3 HIS A 41 12.765 3.505 -1.320 1.00 0.00 H new ATOM 0 HD2 HIS A 41 12.538 4.082 2.216 1.00 0.00 H new ATOM 0 HE1 HIS A 41 8.566 4.876 0.955 1.00 0.00 H new ATOM 0 HE2 HIS A 41 10.251 5.164 2.843 1.00 0.00 H new ATOM 703 N PRO A 46 8.947 2.078 -5.001 1.00 0.00 N ATOM 704 CA PRO A 46 9.405 3.170 -4.138 1.00 0.00 C ATOM 705 C PRO A 46 8.249 4.004 -3.595 1.00 0.00 C ATOM 706 O PRO A 46 8.458 4.963 -2.852 1.00 0.00 O ATOM 707 CB PRO A 46 10.282 4.013 -5.067 1.00 0.00 C ATOM 708 CG PRO A 46 9.765 3.730 -6.435 1.00 0.00 C ATOM 709 CD PRO A 46 9.298 2.301 -6.414 1.00 0.00 C ATOM 0 HA PRO A 46 9.927 2.800 -3.256 1.00 0.00 H new ATOM 0 HB2 PRO A 46 10.208 5.074 -4.827 1.00 0.00 H new ATOM 0 HB3 PRO A 46 11.333 3.739 -4.976 1.00 0.00 H new ATOM 0 HG2 PRO A 46 8.947 4.404 -6.690 1.00 0.00 H new ATOM 0 HG3 PRO A 46 10.543 3.875 -7.184 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.441 2.149 -7.070 1.00 0.00 H new ATOM 0 HD3 PRO A 46 10.079 1.618 -6.747 1.00 0.00 H new ATOM 717 N TYR A 47 7.030 3.632 -3.970 1.00 0.00 N ATOM 718 CA TYR A 47 5.841 4.346 -3.521 1.00 0.00 C ATOM 719 C TYR A 47 4.767 3.373 -3.046 1.00 0.00 C ATOM 720 O TYR A 47 4.613 2.282 -3.596 1.00 0.00 O ATOM 721 CB TYR A 47 5.290 5.220 -4.650 1.00 0.00 C ATOM 722 CG TYR A 47 6.318 6.152 -5.251 1.00 0.00 C ATOM 723 CD1 TYR A 47 6.625 7.364 -4.645 1.00 0.00 C ATOM 724 CD2 TYR A 47 6.983 5.819 -6.425 1.00 0.00 C ATOM 725 CE1 TYR A 47 7.563 8.218 -5.192 1.00 0.00 C ATOM 726 CE2 TYR A 47 7.924 6.667 -6.978 1.00 0.00 C ATOM 727 CZ TYR A 47 8.210 7.865 -6.358 1.00 0.00 C ATOM 728 OH TYR A 47 9.145 8.713 -6.905 1.00 0.00 O ATOM 0 H TYR A 47 6.840 2.840 -4.584 1.00 0.00 H new ATOM 0 HA TYR A 47 6.125 4.982 -2.682 1.00 0.00 H new ATOM 0 HB2 TYR A 47 4.892 4.577 -5.435 1.00 0.00 H new ATOM 0 HB3 TYR A 47 4.457 5.810 -4.268 1.00 0.00 H new ATOM 0 HD1 TYR A 47 6.122 7.643 -3.731 1.00 0.00 H new ATOM 0 HD2 TYR A 47 6.761 4.882 -6.913 1.00 0.00 H new ATOM 0 HE1 TYR A 47 7.789 9.157 -4.709 1.00 0.00 H new ATOM 0 HE2 TYR A 47 8.432 6.393 -7.891 1.00 0.00 H new ATOM 0 HH TYR A 47 9.508 8.315 -7.724 1.00 0.00 H new ATOM 738 N LYS A 48 4.025 3.776 -2.021 1.00 0.00 N ATOM 739 CA LYS A 48 2.962 2.943 -1.470 1.00 0.00 C ATOM 740 C LYS A 48 2.050 3.756 -0.557 1.00 0.00 C ATOM 741 O LYS A 48 2.497 4.688 0.112 1.00 0.00 O ATOM 742 CB LYS A 48 3.559 1.766 -0.695 1.00 0.00 C ATOM 743 CG LYS A 48 2.626 0.572 -0.589 1.00 0.00 C ATOM 744 CD LYS A 48 2.868 -0.213 0.690 1.00 0.00 C ATOM 745 CE LYS A 48 1.702 -1.136 1.006 1.00 0.00 C ATOM 746 NZ LYS A 48 1.724 -2.365 0.165 1.00 0.00 N ATOM 0 H LYS A 48 4.140 4.676 -1.554 1.00 0.00 H new ATOM 0 HA LYS A 48 2.368 2.561 -2.300 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.483 1.453 -1.181 1.00 0.00 H new ATOM 0 HB3 LYS A 48 3.824 2.099 0.308 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.591 0.914 -0.617 1.00 0.00 H new ATOM 0 HG3 LYS A 48 2.769 -0.081 -1.450 1.00 0.00 H new ATOM 0 HD2 LYS A 48 3.781 -0.800 0.591 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.021 0.478 1.519 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.735 -1.416 2.059 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.764 -0.604 0.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.913 -2.968 0.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 1.667 -2.100 -0.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.608 -2.886 0.335 1.00 0.00 H new ATOM 760 N CYS A 49 0.772 3.396 -0.533 1.00 0.00 N ATOM 761 CA CYS A 49 -0.203 4.092 0.299 1.00 0.00 C ATOM 762 C CYS A 49 -0.580 3.250 1.514 1.00 0.00 C ATOM 763 O CYS A 49 -0.454 2.025 1.498 1.00 0.00 O ATOM 764 CB CYS A 49 -1.456 4.422 -0.515 1.00 0.00 C ATOM 765 SG CYS A 49 -2.864 4.998 0.488 1.00 0.00 S ATOM 0 H CYS A 49 0.387 2.626 -1.080 1.00 0.00 H new ATOM 0 HA CYS A 49 0.250 5.020 0.648 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.208 5.189 -1.248 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.759 3.535 -1.071 1.00 0.00 H new ATOM 0 HG CYS A 49 -3.591 5.816 -0.214 1.00 0.00 H new ATOM 770 N ASP A 50 -1.044 3.915 2.567 1.00 0.00 N ATOM 771 CA ASP A 50 -1.440 3.228 3.791 1.00 0.00 C ATOM 772 C ASP A 50 -2.956 3.066 3.856 1.00 0.00 C ATOM 773 O ASP A 50 -3.460 1.995 4.190 1.00 0.00 O ATOM 774 CB ASP A 50 -0.945 3.998 5.016 1.00 0.00 C ATOM 775 CG ASP A 50 -1.549 5.385 5.112 1.00 0.00 C ATOM 776 OD1 ASP A 50 -1.417 6.159 4.140 1.00 0.00 O ATOM 777 OD2 ASP A 50 -2.154 5.697 6.158 1.00 0.00 O ATOM 0 H ASP A 50 -1.155 4.928 2.597 1.00 0.00 H new ATOM 0 HA ASP A 50 -0.986 2.237 3.786 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -1.189 3.436 5.918 1.00 0.00 H new ATOM 0 HB3 ASP A 50 0.141 4.080 4.975 1.00 0.00 H new ATOM 782 N GLU A 51 -3.675 4.137 3.534 1.00 0.00 N ATOM 783 CA GLU A 51 -5.133 4.112 3.558 1.00 0.00 C ATOM 784 C GLU A 51 -5.666 2.831 2.923 1.00 0.00 C ATOM 785 O GLU A 51 -6.363 2.048 3.568 1.00 0.00 O ATOM 786 CB GLU A 51 -5.698 5.331 2.826 1.00 0.00 C ATOM 787 CG GLU A 51 -5.394 6.650 3.516 1.00 0.00 C ATOM 788 CD GLU A 51 -6.257 6.881 4.741 1.00 0.00 C ATOM 789 OE1 GLU A 51 -6.219 6.038 5.662 1.00 0.00 O ATOM 790 OE2 GLU A 51 -6.972 7.905 4.778 1.00 0.00 O ATOM 0 H GLU A 51 -3.272 5.031 3.254 1.00 0.00 H new ATOM 0 HA GLU A 51 -5.454 4.141 4.599 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -5.292 5.358 1.815 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -6.778 5.220 2.733 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -4.344 6.670 3.807 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -5.544 7.468 2.811 1.00 0.00 H new ATOM 797 N CYS A 52 -5.334 2.625 1.653 1.00 0.00 N ATOM 798 CA CYS A 52 -5.779 1.441 0.928 1.00 0.00 C ATOM 799 C CYS A 52 -4.766 0.308 1.064 1.00 0.00 C ATOM 800 O CYS A 52 -5.128 -0.830 1.363 1.00 0.00 O ATOM 801 CB CYS A 52 -5.993 1.773 -0.550 1.00 0.00 C ATOM 802 SG CYS A 52 -4.511 2.419 -1.390 1.00 0.00 S ATOM 0 H CYS A 52 -4.758 3.263 1.104 1.00 0.00 H new ATOM 0 HA CYS A 52 -6.724 1.114 1.361 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -6.328 0.875 -1.068 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -6.794 2.507 -0.634 1.00 0.00 H new ATOM 0 HG CYS A 52 -3.979 3.361 -0.669 1.00 0.00 H new ATOM 807 N GLY A 53 -3.495 0.627 0.842 1.00 0.00 N ATOM 808 CA GLY A 53 -2.449 -0.374 0.945 1.00 0.00 C ATOM 809 C GLY A 53 -2.026 -0.911 -0.408 1.00 0.00 C ATOM 810 O GLY A 53 -1.930 -2.124 -0.601 1.00 0.00 O ATOM 0 H GLY A 53 -3.171 1.561 0.592 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -1.584 0.059 1.447 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -2.799 -1.198 1.567 1.00 0.00 H new ATOM 814 N LYS A 54 -1.773 -0.008 -1.349 1.00 0.00 N ATOM 815 CA LYS A 54 -1.358 -0.396 -2.691 1.00 0.00 C ATOM 816 C LYS A 54 -0.019 0.240 -3.052 1.00 0.00 C ATOM 817 O LYS A 54 0.396 1.224 -2.441 1.00 0.00 O ATOM 818 CB LYS A 54 -2.421 0.013 -3.714 1.00 0.00 C ATOM 819 CG LYS A 54 -2.153 -0.514 -5.113 1.00 0.00 C ATOM 820 CD LYS A 54 -3.190 -0.016 -6.105 1.00 0.00 C ATOM 821 CE LYS A 54 -2.606 0.118 -7.503 1.00 0.00 C ATOM 822 NZ LYS A 54 -3.570 0.745 -8.449 1.00 0.00 N ATOM 0 H LYS A 54 -1.848 0.999 -1.206 1.00 0.00 H new ATOM 0 HA LYS A 54 -1.242 -1.480 -2.709 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -3.393 -0.348 -3.379 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -2.480 1.101 -3.750 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -1.160 -0.202 -5.436 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -2.156 -1.604 -5.099 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -4.034 -0.705 -6.127 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -3.575 0.949 -5.776 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -1.697 0.717 -7.461 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -2.322 -0.867 -7.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -3.134 0.819 -9.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -4.428 0.160 -8.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -3.822 1.695 -8.109 1.00 0.00 H new ATOM 836 N ALA A 55 0.651 -0.329 -4.049 1.00 0.00 N ATOM 837 CA ALA A 55 1.941 0.185 -4.493 1.00 0.00 C ATOM 838 C ALA A 55 1.850 0.750 -5.906 1.00 0.00 C ATOM 839 O ALA A 55 1.019 0.317 -6.706 1.00 0.00 O ATOM 840 CB ALA A 55 2.996 -0.910 -4.427 1.00 0.00 C ATOM 0 H ALA A 55 0.322 -1.146 -4.564 1.00 0.00 H new ATOM 0 HA ALA A 55 2.231 0.995 -3.824 1.00 0.00 H new ATOM 0 HB1 ALA A 55 3.954 -0.513 -4.761 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.088 -1.265 -3.401 1.00 0.00 H new ATOM 0 HB3 ALA A 55 2.702 -1.738 -5.072 1.00 0.00 H new ATOM 846 N PHE A 56 2.707 1.719 -6.208 1.00 0.00 N ATOM 847 CA PHE A 56 2.722 2.345 -7.525 1.00 0.00 C ATOM 848 C PHE A 56 4.153 2.571 -8.003 1.00 0.00 C ATOM 849 O PHE A 56 4.996 3.073 -7.259 1.00 0.00 O ATOM 850 CB PHE A 56 1.968 3.676 -7.489 1.00 0.00 C ATOM 851 CG PHE A 56 0.666 3.607 -6.744 1.00 0.00 C ATOM 852 CD1 PHE A 56 0.627 3.795 -5.371 1.00 0.00 C ATOM 853 CD2 PHE A 56 -0.520 3.355 -7.415 1.00 0.00 C ATOM 854 CE1 PHE A 56 -0.570 3.731 -4.683 1.00 0.00 C ATOM 855 CE2 PHE A 56 -1.720 3.290 -6.732 1.00 0.00 C ATOM 856 CZ PHE A 56 -1.745 3.480 -5.365 1.00 0.00 C ATOM 0 H PHE A 56 3.401 2.088 -5.558 1.00 0.00 H new ATOM 0 HA PHE A 56 2.226 1.673 -8.225 1.00 0.00 H new ATOM 0 HB2 PHE A 56 2.603 4.432 -7.026 1.00 0.00 H new ATOM 0 HB3 PHE A 56 1.776 4.003 -8.511 1.00 0.00 H new ATOM 0 HD1 PHE A 56 1.542 3.994 -4.833 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -0.507 3.208 -8.485 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -0.587 3.877 -3.613 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -2.637 3.091 -7.267 1.00 0.00 H new ATOM 0 HZ PHE A 56 -2.682 3.433 -4.829 1.00 0.00 H new ATOM 866 N ILE A 57 4.420 2.197 -9.250 1.00 0.00 N ATOM 867 CA ILE A 57 5.748 2.359 -9.828 1.00 0.00 C ATOM 868 C ILE A 57 6.064 3.830 -10.075 1.00 0.00 C ATOM 869 O ILE A 57 7.076 4.345 -9.600 1.00 0.00 O ATOM 870 CB ILE A 57 5.883 1.587 -11.154 1.00 0.00 C ATOM 871 CG1 ILE A 57 5.670 0.090 -10.922 1.00 0.00 C ATOM 872 CG2 ILE A 57 7.246 1.843 -11.780 1.00 0.00 C ATOM 873 CD1 ILE A 57 4.225 -0.342 -11.047 1.00 0.00 C ATOM 0 H ILE A 57 3.734 1.780 -9.879 1.00 0.00 H new ATOM 0 HA ILE A 57 6.458 1.953 -9.107 1.00 0.00 H new ATOM 0 HB ILE A 57 5.116 1.941 -11.843 1.00 0.00 H new ATOM 0 HG12 ILE A 57 6.271 -0.470 -11.639 1.00 0.00 H new ATOM 0 HG13 ILE A 57 6.034 -0.171 -9.928 1.00 0.00 H new ATOM 0 HG21 ILE A 57 7.326 1.291 -12.716 1.00 0.00 H new ATOM 0 HG22 ILE A 57 7.362 2.909 -11.977 1.00 0.00 H new ATOM 0 HG23 ILE A 57 8.028 1.513 -11.096 1.00 0.00 H new ATOM 0 HD11 ILE A 57 4.149 -1.415 -10.870 1.00 0.00 H new ATOM 0 HD12 ILE A 57 3.621 0.190 -10.312 1.00 0.00 H new ATOM 0 HD13 ILE A 57 3.862 -0.113 -12.049 1.00 0.00 H new ATOM 885 N GLN A 58 5.191 4.501 -10.819 1.00 0.00 N ATOM 886 CA GLN A 58 5.377 5.914 -11.128 1.00 0.00 C ATOM 887 C GLN A 58 4.903 6.790 -9.973 1.00 0.00 C ATOM 888 O GLN A 58 3.941 6.456 -9.282 1.00 0.00 O ATOM 889 CB GLN A 58 4.622 6.282 -12.406 1.00 0.00 C ATOM 890 CG GLN A 58 4.525 7.780 -12.645 1.00 0.00 C ATOM 891 CD GLN A 58 5.820 8.373 -13.165 1.00 0.00 C ATOM 892 OE1 GLN A 58 6.852 8.322 -12.496 1.00 0.00 O ATOM 893 NE2 GLN A 58 5.772 8.941 -14.364 1.00 0.00 N ATOM 0 H GLN A 58 4.348 4.089 -11.219 1.00 0.00 H new ATOM 0 HA GLN A 58 6.442 6.090 -11.281 1.00 0.00 H new ATOM 0 HB2 GLN A 58 5.119 5.818 -13.258 1.00 0.00 H new ATOM 0 HB3 GLN A 58 3.616 5.864 -12.357 1.00 0.00 H new ATOM 0 HG2 GLN A 58 3.726 7.979 -13.359 1.00 0.00 H new ATOM 0 HG3 GLN A 58 4.251 8.276 -11.714 1.00 0.00 H new ATOM 0 HE21 GLN A 58 4.895 8.961 -14.884 1.00 0.00 H new ATOM 0 HE22 GLN A 58 6.612 9.357 -14.765 1.00 0.00 H new ATOM 902 N ARG A 59 5.585 7.912 -9.770 1.00 0.00 N ATOM 903 CA ARG A 59 5.235 8.836 -8.697 1.00 0.00 C ATOM 904 C ARG A 59 3.840 9.415 -8.913 1.00 0.00 C ATOM 905 O ARG A 59 3.002 9.396 -8.011 1.00 0.00 O ATOM 906 CB ARG A 59 6.261 9.967 -8.614 1.00 0.00 C ATOM 907 CG ARG A 59 6.409 10.553 -7.219 1.00 0.00 C ATOM 908 CD ARG A 59 5.341 11.598 -6.937 1.00 0.00 C ATOM 909 NE ARG A 59 5.687 12.440 -5.795 1.00 0.00 N ATOM 910 CZ ARG A 59 6.619 13.385 -5.834 1.00 0.00 C ATOM 911 NH1 ARG A 59 7.296 13.607 -6.953 1.00 0.00 N ATOM 912 NH2 ARG A 59 6.877 14.110 -4.753 1.00 0.00 N ATOM 0 H ARG A 59 6.383 8.204 -10.334 1.00 0.00 H new ATOM 0 HA ARG A 59 5.239 8.282 -7.758 1.00 0.00 H new ATOM 0 HB2 ARG A 59 7.229 9.593 -8.947 1.00 0.00 H new ATOM 0 HB3 ARG A 59 5.972 10.760 -9.303 1.00 0.00 H new ATOM 0 HG2 ARG A 59 6.343 9.755 -6.479 1.00 0.00 H new ATOM 0 HG3 ARG A 59 7.396 11.003 -7.115 1.00 0.00 H new ATOM 0 HD2 ARG A 59 5.203 12.223 -7.819 1.00 0.00 H new ATOM 0 HD3 ARG A 59 4.390 11.102 -6.746 1.00 0.00 H new ATOM 0 HE ARG A 59 5.185 12.294 -4.919 1.00 0.00 H new ATOM 0 HH11 ARG A 59 7.101 13.051 -7.786 1.00 0.00 H new ATOM 0 HH12 ARG A 59 8.011 14.333 -6.981 1.00 0.00 H new ATOM 0 HH21 ARG A 59 6.359 13.942 -3.891 1.00 0.00 H new ATOM 0 HH22 ARG A 59 7.593 14.836 -4.785 1.00 0.00 H new ATOM 926 N SER A 60 3.598 9.930 -10.115 1.00 0.00 N ATOM 927 CA SER A 60 2.306 10.520 -10.448 1.00 0.00 C ATOM 928 C SER A 60 1.169 9.560 -10.112 1.00 0.00 C ATOM 929 O SER A 60 0.196 9.937 -9.457 1.00 0.00 O ATOM 930 CB SER A 60 2.257 10.886 -11.932 1.00 0.00 C ATOM 931 OG SER A 60 3.304 11.779 -12.272 1.00 0.00 O ATOM 0 H SER A 60 4.279 9.951 -10.874 1.00 0.00 H new ATOM 0 HA SER A 60 2.183 11.425 -9.853 1.00 0.00 H new ATOM 0 HB2 SER A 60 2.336 9.982 -12.536 1.00 0.00 H new ATOM 0 HB3 SER A 60 1.295 11.343 -12.166 1.00 0.00 H new ATOM 0 HG SER A 60 3.252 11.996 -13.226 1.00 0.00 H new ATOM 937 N HIS A 61 1.298 8.317 -10.565 1.00 0.00 N ATOM 938 CA HIS A 61 0.281 7.302 -10.312 1.00 0.00 C ATOM 939 C HIS A 61 -0.220 7.381 -8.873 1.00 0.00 C ATOM 940 O HIS A 61 -1.367 7.037 -8.584 1.00 0.00 O ATOM 941 CB HIS A 61 0.842 5.908 -10.594 1.00 0.00 C ATOM 942 CG HIS A 61 1.269 5.710 -12.016 1.00 0.00 C ATOM 943 ND1 HIS A 61 1.749 4.510 -12.497 1.00 0.00 N ATOM 944 CD2 HIS A 61 1.284 6.567 -13.063 1.00 0.00 C ATOM 945 CE1 HIS A 61 2.043 4.639 -13.778 1.00 0.00 C ATOM 946 NE2 HIS A 61 1.770 5.878 -14.147 1.00 0.00 N ATOM 0 H HIS A 61 2.096 7.988 -11.109 1.00 0.00 H new ATOM 0 HA HIS A 61 -0.559 7.490 -10.980 1.00 0.00 H new ATOM 0 HB2 HIS A 61 1.695 5.729 -9.939 1.00 0.00 H new ATOM 0 HB3 HIS A 61 0.086 5.164 -10.343 1.00 0.00 H new ATOM 0 HD2 HIS A 61 0.972 7.601 -13.049 1.00 0.00 H new ATOM 0 HE1 HIS A 61 2.439 3.863 -14.416 1.00 0.00 H new ATOM 0 HE2 HIS A 61 1.899 6.260 -15.084 1.00 0.00 H new ATOM 954 N LEU A 62 0.647 7.835 -7.975 1.00 0.00 N ATOM 955 CA LEU A 62 0.293 7.959 -6.565 1.00 0.00 C ATOM 956 C LEU A 62 -0.362 9.307 -6.284 1.00 0.00 C ATOM 957 O LEU A 62 -1.420 9.375 -5.657 1.00 0.00 O ATOM 958 CB LEU A 62 1.537 7.791 -5.690 1.00 0.00 C ATOM 959 CG LEU A 62 1.368 8.138 -4.210 1.00 0.00 C ATOM 960 CD1 LEU A 62 0.572 7.056 -3.496 1.00 0.00 C ATOM 961 CD2 LEU A 62 2.725 8.328 -3.549 1.00 0.00 C ATOM 0 H LEU A 62 1.600 8.123 -8.198 1.00 0.00 H new ATOM 0 HA LEU A 62 -0.422 7.172 -6.325 1.00 0.00 H new ATOM 0 HB2 LEU A 62 1.872 6.756 -5.764 1.00 0.00 H new ATOM 0 HB3 LEU A 62 2.332 8.414 -6.100 1.00 0.00 H new ATOM 0 HG LEU A 62 0.816 9.075 -4.137 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.462 7.320 -2.444 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.414 6.968 -3.953 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.097 6.104 -3.578 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.586 8.574 -2.496 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.303 7.407 -3.633 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.260 9.139 -4.044 1.00 0.00 H new ATOM 973 N ILE A 63 0.272 10.376 -6.753 1.00 0.00 N ATOM 974 CA ILE A 63 -0.252 11.722 -6.555 1.00 0.00 C ATOM 975 C ILE A 63 -1.744 11.783 -6.866 1.00 0.00 C ATOM 976 O ILE A 63 -2.523 12.361 -6.109 1.00 0.00 O ATOM 977 CB ILE A 63 0.486 12.749 -7.435 1.00 0.00 C ATOM 978 CG1 ILE A 63 1.992 12.694 -7.166 1.00 0.00 C ATOM 979 CG2 ILE A 63 -0.052 14.149 -7.181 1.00 0.00 C ATOM 980 CD1 ILE A 63 2.793 13.650 -8.021 1.00 0.00 C ATOM 0 H ILE A 63 1.149 10.337 -7.273 1.00 0.00 H new ATOM 0 HA ILE A 63 -0.091 11.971 -5.506 1.00 0.00 H new ATOM 0 HB ILE A 63 0.313 12.499 -8.482 1.00 0.00 H new ATOM 0 HG12 ILE A 63 2.174 12.919 -6.115 1.00 0.00 H new ATOM 0 HG13 ILE A 63 2.347 11.678 -7.340 1.00 0.00 H new ATOM 0 HG21 ILE A 63 0.480 14.863 -7.810 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -1.116 14.179 -7.418 1.00 0.00 H new ATOM 0 HG23 ILE A 63 0.094 14.410 -6.133 1.00 0.00 H new ATOM 0 HD11 ILE A 63 3.851 13.557 -7.777 1.00 0.00 H new ATOM 0 HD12 ILE A 63 2.641 13.411 -9.074 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.465 14.672 -7.830 1.00 0.00 H new ATOM 992 N GLY A 64 -2.135 11.181 -7.985 1.00 0.00 N ATOM 993 CA GLY A 64 -3.532 11.177 -8.376 1.00 0.00 C ATOM 994 C GLY A 64 -4.377 10.277 -7.496 1.00 0.00 C ATOM 995 O GLY A 64 -5.385 10.712 -6.938 1.00 0.00 O ATOM 0 H GLY A 64 -1.509 10.696 -8.628 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -3.922 12.194 -8.331 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -3.615 10.849 -9.412 1.00 0.00 H new ATOM 999 N HIS A 65 -3.968 9.018 -7.373 1.00 0.00 N ATOM 1000 CA HIS A 65 -4.696 8.054 -6.555 1.00 0.00 C ATOM 1001 C HIS A 65 -5.074 8.661 -5.207 1.00 0.00 C ATOM 1002 O HIS A 65 -6.230 8.596 -4.788 1.00 0.00 O ATOM 1003 CB HIS A 65 -3.854 6.796 -6.342 1.00 0.00 C ATOM 1004 CG HIS A 65 -4.171 6.072 -5.070 1.00 0.00 C ATOM 1005 ND1 HIS A 65 -5.192 5.152 -4.961 1.00 0.00 N ATOM 1006 CD2 HIS A 65 -3.592 6.135 -3.848 1.00 0.00 C ATOM 1007 CE1 HIS A 65 -5.229 4.682 -3.727 1.00 0.00 C ATOM 1008 NE2 HIS A 65 -4.268 5.262 -3.031 1.00 0.00 N ATOM 0 H HIS A 65 -3.137 8.642 -7.829 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.611 7.785 -7.082 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -4.007 6.120 -7.183 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -2.799 7.071 -6.341 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -2.754 6.756 -3.568 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.927 3.948 -3.351 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -4.061 5.090 -2.047 1.00 0.00 H new ATOM 1016 N HIS A 66 -4.092 9.251 -4.532 1.00 0.00 N ATOM 1017 CA HIS A 66 -4.322 9.869 -3.231 1.00 0.00 C ATOM 1018 C HIS A 66 -5.714 10.491 -3.164 1.00 0.00 C ATOM 1019 O HIS A 66 -6.349 10.501 -2.109 1.00 0.00 O ATOM 1020 CB HIS A 66 -3.261 10.934 -2.955 1.00 0.00 C ATOM 1021 CG HIS A 66 -2.019 10.391 -2.318 1.00 0.00 C ATOM 1022 ND1 HIS A 66 -1.855 9.575 -1.251 1.00 0.00 N flip ATOM 1023 CD2 HIS A 66 -0.751 10.679 -2.777 1.00 0.00 C flip ATOM 1024 CE1 HIS A 66 -0.505 9.385 -1.087 1.00 0.00 C flip ATOM 1025 NE2 HIS A 66 0.139 10.061 -2.021 1.00 0.00 N flip ATOM 0 H HIS A 66 -3.130 9.314 -4.865 1.00 0.00 H new ATOM 0 HA HIS A 66 -4.253 9.092 -2.469 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -2.995 11.422 -3.893 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -3.687 11.700 -2.307 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -2.596 9.175 -0.676 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -0.521 11.311 -3.622 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -0.045 8.781 -0.319 1.00 0.00 H new ATOM 1033 N ARG A 67 -6.181 11.008 -4.295 1.00 0.00 N ATOM 1034 CA ARG A 67 -7.496 11.634 -4.364 1.00 0.00 C ATOM 1035 C ARG A 67 -8.537 10.793 -3.629 1.00 0.00 C ATOM 1036 O ARG A 67 -9.252 11.293 -2.760 1.00 0.00 O ATOM 1037 CB ARG A 67 -7.918 11.826 -5.822 1.00 0.00 C ATOM 1038 CG ARG A 67 -7.435 13.133 -6.428 1.00 0.00 C ATOM 1039 CD ARG A 67 -8.287 13.543 -7.620 1.00 0.00 C ATOM 1040 NE ARG A 67 -7.526 14.321 -8.594 1.00 0.00 N ATOM 1041 CZ ARG A 67 -8.084 15.151 -9.468 1.00 0.00 C ATOM 1042 NH1 ARG A 67 -9.400 15.311 -9.489 1.00 0.00 N ATOM 1043 NH2 ARG A 67 -7.325 15.824 -10.323 1.00 0.00 N ATOM 0 H ARG A 67 -5.668 11.006 -5.177 1.00 0.00 H new ATOM 0 HA ARG A 67 -7.432 12.609 -3.880 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -7.533 10.996 -6.415 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -9.005 11.786 -5.885 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -7.463 13.918 -5.672 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -6.396 13.028 -6.741 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -8.689 12.652 -8.102 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -9.138 14.129 -7.273 1.00 0.00 H new ATOM 0 HE ARG A 67 -6.511 14.222 -8.604 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -9.987 14.796 -8.833 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -9.825 15.949 -10.161 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -6.312 15.704 -10.309 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -7.754 16.461 -10.994 1.00 0.00 H new ATOM 1057 N VAL A 68 -8.615 9.515 -3.984 1.00 0.00 N ATOM 1058 CA VAL A 68 -9.567 8.605 -3.358 1.00 0.00 C ATOM 1059 C VAL A 68 -9.724 8.910 -1.873 1.00 0.00 C ATOM 1060 O VAL A 68 -10.823 8.822 -1.323 1.00 0.00 O ATOM 1061 CB VAL A 68 -9.134 7.136 -3.527 1.00 0.00 C ATOM 1062 CG1 VAL A 68 -8.936 6.803 -4.997 1.00 0.00 C ATOM 1063 CG2 VAL A 68 -7.865 6.862 -2.734 1.00 0.00 C ATOM 0 H VAL A 68 -8.031 9.086 -4.702 1.00 0.00 H new ATOM 0 HA VAL A 68 -10.523 8.754 -3.859 1.00 0.00 H new ATOM 0 HB VAL A 68 -9.925 6.495 -3.138 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -8.630 5.761 -5.096 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -9.871 6.960 -5.535 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -8.164 7.449 -5.416 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -7.573 5.820 -2.864 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -7.065 7.511 -3.092 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -8.047 7.059 -1.677 1.00 0.00 H new