USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=18 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 120:sc= -0.14 USER MOD Set 1.2: A 52 CYS SG : rot 170:sc= -1.77! USER MOD Set 1.3: A 65 HIS : no HD1:sc= -2! K(o=-3.9!,f=-7.9) USER MOD Set 2.1: A 21 CYS SG : rot 150:sc= -0.806 USER MOD Set 2.2: A 24 CYS SG : rot -92:sc= 0.0725 USER MOD Set 2.3: A 37 HIS : no HD1:sc= -1.88 K(o=-3,f=-7.3) USER MOD Set 2.4: A 41 HIS : no HE2:sc= -0.43 X(o=-3,f=-3.5) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -116:sc= 0.86 (180deg=-0.0241) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 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=-1.3) USER MOD Single : A 31 SER OG : rot 180:sc= 0 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 -75:sc= 0.782 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+ -161:sc= -0.0421 (180deg=-0.335) USER MOD Single : A 58 GLN : amide:sc=-0.00837 K(o=-0.0084,f=-1.1) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 61 HIS :FLIP no HD1:sc= -3.76 F(o=-5.3!,f=-3.8) USER MOD Single : A 66 HIS :FLIP no HD1:sc= -1.87 F(o=-2.5!,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 285 N TYR A 19 10.382 9.460 14.630 1.00 0.00 N ATOM 286 CA TYR A 19 10.966 8.633 13.582 1.00 0.00 C ATOM 287 C TYR A 19 10.087 8.632 12.335 1.00 0.00 C ATOM 288 O TYR A 19 8.955 8.147 12.358 1.00 0.00 O ATOM 289 CB TYR A 19 11.161 7.201 14.082 1.00 0.00 C ATOM 290 CG TYR A 19 12.160 7.085 15.212 1.00 0.00 C ATOM 291 CD1 TYR A 19 11.805 7.410 16.515 1.00 0.00 C ATOM 292 CD2 TYR A 19 13.458 6.649 14.976 1.00 0.00 C ATOM 293 CE1 TYR A 19 12.714 7.306 17.550 1.00 0.00 C ATOM 294 CE2 TYR A 19 14.373 6.541 16.005 1.00 0.00 C ATOM 295 CZ TYR A 19 13.997 6.871 17.290 1.00 0.00 C ATOM 296 OH TYR A 19 14.905 6.765 18.319 1.00 0.00 O ATOM 0 HA TYR A 19 11.936 9.055 13.321 1.00 0.00 H new ATOM 0 HB2 TYR A 19 10.201 6.807 14.415 1.00 0.00 H new ATOM 0 HB3 TYR A 19 11.490 6.577 13.251 1.00 0.00 H new ATOM 0 HD1 TYR A 19 10.801 7.750 16.722 1.00 0.00 H new ATOM 0 HD2 TYR A 19 13.757 6.390 13.971 1.00 0.00 H new ATOM 0 HE1 TYR A 19 12.422 7.564 18.557 1.00 0.00 H new ATOM 0 HE2 TYR A 19 15.378 6.200 15.804 1.00 0.00 H new ATOM 0 HH TYR A 19 15.762 6.444 17.968 1.00 0.00 H new ATOM 306 N LYS A 20 10.616 9.179 11.246 1.00 0.00 N ATOM 307 CA LYS A 20 9.883 9.241 9.987 1.00 0.00 C ATOM 308 C LYS A 20 10.792 8.899 8.810 1.00 0.00 C ATOM 309 O LYS A 20 11.878 9.462 8.667 1.00 0.00 O ATOM 310 CB LYS A 20 9.282 10.635 9.791 1.00 0.00 C ATOM 311 CG LYS A 20 8.732 10.870 8.395 1.00 0.00 C ATOM 312 CD LYS A 20 8.346 12.324 8.185 1.00 0.00 C ATOM 313 CE LYS A 20 7.577 12.515 6.887 1.00 0.00 C ATOM 314 NZ LYS A 20 6.164 12.061 7.008 1.00 0.00 N ATOM 0 H LYS A 20 11.551 9.586 11.210 1.00 0.00 H new ATOM 0 HA LYS A 20 9.078 8.507 10.028 1.00 0.00 H new ATOM 0 HB2 LYS A 20 8.482 10.782 10.517 1.00 0.00 H new ATOM 0 HB3 LYS A 20 10.046 11.384 10.002 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.479 10.580 7.655 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.861 10.235 8.234 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.738 12.665 9.023 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.244 12.942 8.171 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.597 13.567 6.604 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.069 11.961 6.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.001 11.258 6.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.977 11.766 7.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.526 12.842 6.753 1.00 0.00 H new ATOM 328 N CYS A 21 10.341 7.974 7.970 1.00 0.00 N ATOM 329 CA CYS A 21 11.113 7.557 6.805 1.00 0.00 C ATOM 330 C CYS A 21 11.071 8.623 5.715 1.00 0.00 C ATOM 331 O CYS A 21 10.026 9.220 5.456 1.00 0.00 O ATOM 332 CB CYS A 21 10.576 6.232 6.259 1.00 0.00 C ATOM 333 SG CYS A 21 11.480 5.605 4.807 1.00 0.00 S ATOM 0 H CYS A 21 9.445 7.499 8.074 1.00 0.00 H new ATOM 0 HA CYS A 21 12.149 7.421 7.116 1.00 0.00 H new ATOM 0 HB2 CYS A 21 10.616 5.483 7.050 1.00 0.00 H new ATOM 0 HB3 CYS A 21 9.527 6.360 5.993 1.00 0.00 H new ATOM 0 HG CYS A 21 11.434 4.306 4.795 1.00 0.00 H new ATOM 338 N ASP A 22 12.214 8.857 5.080 1.00 0.00 N ATOM 339 CA ASP A 22 12.308 9.850 4.016 1.00 0.00 C ATOM 340 C ASP A 22 12.043 9.216 2.654 1.00 0.00 C ATOM 341 O ASP A 22 11.497 9.856 1.757 1.00 0.00 O ATOM 342 CB ASP A 22 13.689 10.509 4.025 1.00 0.00 C ATOM 343 CG ASP A 22 14.105 11.000 2.653 1.00 0.00 C ATOM 344 OD1 ASP A 22 13.500 11.977 2.164 1.00 0.00 O ATOM 345 OD2 ASP A 22 15.035 10.407 2.067 1.00 0.00 O ATOM 0 H ASP A 22 13.088 8.373 5.283 1.00 0.00 H new ATOM 0 HA ASP A 22 11.549 10.611 4.196 1.00 0.00 H new ATOM 0 HB2 ASP A 22 13.684 11.347 4.722 1.00 0.00 H new ATOM 0 HB3 ASP A 22 14.427 9.795 4.391 1.00 0.00 H new ATOM 350 N GLU A 23 12.434 7.953 2.509 1.00 0.00 N ATOM 351 CA GLU A 23 12.240 7.234 1.256 1.00 0.00 C ATOM 352 C GLU A 23 10.831 7.457 0.713 1.00 0.00 C ATOM 353 O GLU A 23 10.653 7.864 -0.435 1.00 0.00 O ATOM 354 CB GLU A 23 12.489 5.738 1.457 1.00 0.00 C ATOM 355 CG GLU A 23 13.881 5.417 1.976 1.00 0.00 C ATOM 356 CD GLU A 23 14.889 5.225 0.860 1.00 0.00 C ATOM 357 OE1 GLU A 23 14.712 4.287 0.055 1.00 0.00 O ATOM 358 OE2 GLU A 23 15.856 6.013 0.792 1.00 0.00 O ATOM 0 H GLU A 23 12.886 7.408 3.243 1.00 0.00 H new ATOM 0 HA GLU A 23 12.956 7.620 0.531 1.00 0.00 H new ATOM 0 HB2 GLU A 23 11.750 5.346 2.156 1.00 0.00 H new ATOM 0 HB3 GLU A 23 12.336 5.222 0.509 1.00 0.00 H new ATOM 0 HG2 GLU A 23 14.216 6.223 2.629 1.00 0.00 H new ATOM 0 HG3 GLU A 23 13.839 4.512 2.582 1.00 0.00 H new ATOM 365 N CYS A 24 9.832 7.187 1.547 1.00 0.00 N ATOM 366 CA CYS A 24 8.439 7.357 1.153 1.00 0.00 C ATOM 367 C CYS A 24 7.803 8.529 1.894 1.00 0.00 C ATOM 368 O CYS A 24 7.155 9.382 1.289 1.00 0.00 O ATOM 369 CB CYS A 24 7.649 6.075 1.429 1.00 0.00 C ATOM 370 SG CYS A 24 8.000 5.321 3.049 1.00 0.00 S ATOM 0 H CYS A 24 9.962 6.849 2.501 1.00 0.00 H new ATOM 0 HA CYS A 24 8.413 7.569 0.084 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.584 6.297 1.366 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.870 5.349 0.647 1.00 0.00 H new ATOM 0 HG CYS A 24 8.954 4.446 2.923 1.00 0.00 H new ATOM 375 N GLY A 25 7.993 8.564 3.210 1.00 0.00 N ATOM 376 CA GLY A 25 7.432 9.635 4.012 1.00 0.00 C ATOM 377 C GLY A 25 6.482 9.125 5.077 1.00 0.00 C ATOM 378 O GLY A 25 5.468 9.758 5.371 1.00 0.00 O ATOM 0 H GLY A 25 8.525 7.870 3.734 1.00 0.00 H new ATOM 0 HA2 GLY A 25 8.240 10.191 4.487 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.904 10.333 3.362 1.00 0.00 H new ATOM 382 N LYS A 26 6.808 7.974 5.657 1.00 0.00 N ATOM 383 CA LYS A 26 5.977 7.378 6.696 1.00 0.00 C ATOM 384 C LYS A 26 6.559 7.647 8.080 1.00 0.00 C ATOM 385 O LYS A 26 7.728 8.007 8.213 1.00 0.00 O ATOM 386 CB LYS A 26 5.847 5.870 6.470 1.00 0.00 C ATOM 387 CG LYS A 26 4.554 5.283 7.010 1.00 0.00 C ATOM 388 CD LYS A 26 4.409 3.817 6.639 1.00 0.00 C ATOM 389 CE LYS A 26 2.981 3.331 6.834 1.00 0.00 C ATOM 390 NZ LYS A 26 2.619 3.238 8.276 1.00 0.00 N ATOM 0 H LYS A 26 7.643 7.436 5.424 1.00 0.00 H new ATOM 0 HA LYS A 26 4.989 7.834 6.642 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.911 5.664 5.401 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.690 5.366 6.943 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.531 5.389 8.095 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.706 5.844 6.617 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.705 3.673 5.600 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.085 3.218 7.249 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.294 4.011 6.330 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.863 2.354 6.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.639 2.903 8.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.258 2.570 8.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.707 4.176 8.717 1.00 0.00 H new ATOM 404 N SER A 27 5.735 7.468 9.108 1.00 0.00 N ATOM 405 CA SER A 27 6.168 7.694 10.482 1.00 0.00 C ATOM 406 C SER A 27 5.840 6.490 11.359 1.00 0.00 C ATOM 407 O SER A 27 4.848 5.796 11.136 1.00 0.00 O ATOM 408 CB SER A 27 5.501 8.949 11.049 1.00 0.00 C ATOM 409 OG SER A 27 4.089 8.836 11.015 1.00 0.00 O ATOM 0 H SER A 27 4.765 7.167 9.015 1.00 0.00 H new ATOM 0 HA SER A 27 7.249 7.836 10.478 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.832 9.108 12.075 1.00 0.00 H new ATOM 0 HB3 SER A 27 5.813 9.821 10.475 1.00 0.00 H new ATOM 0 HG SER A 27 3.687 9.650 11.384 1.00 0.00 H new ATOM 415 N PHE A 28 6.682 6.248 12.359 1.00 0.00 N ATOM 416 CA PHE A 28 6.484 5.127 13.271 1.00 0.00 C ATOM 417 C PHE A 28 6.702 5.558 14.718 1.00 0.00 C ATOM 418 O PHE A 28 7.306 6.597 14.983 1.00 0.00 O ATOM 419 CB PHE A 28 7.435 3.982 12.919 1.00 0.00 C ATOM 420 CG PHE A 28 7.336 3.538 11.488 1.00 0.00 C ATOM 421 CD1 PHE A 28 7.936 4.272 10.478 1.00 0.00 C ATOM 422 CD2 PHE A 28 6.642 2.386 11.153 1.00 0.00 C ATOM 423 CE1 PHE A 28 7.847 3.866 9.160 1.00 0.00 C ATOM 424 CE2 PHE A 28 6.550 1.975 9.836 1.00 0.00 C ATOM 425 CZ PHE A 28 7.152 2.717 8.838 1.00 0.00 C ATOM 0 H PHE A 28 7.508 6.813 12.558 1.00 0.00 H new ATOM 0 HA PHE A 28 5.456 4.782 13.165 1.00 0.00 H new ATOM 0 HB2 PHE A 28 8.459 4.295 13.124 1.00 0.00 H new ATOM 0 HB3 PHE A 28 7.225 3.133 13.570 1.00 0.00 H new ATOM 0 HD1 PHE A 28 8.480 5.172 10.723 1.00 0.00 H new ATOM 0 HD2 PHE A 28 6.168 1.803 11.929 1.00 0.00 H new ATOM 0 HE1 PHE A 28 8.321 4.447 8.382 1.00 0.00 H new ATOM 0 HE2 PHE A 28 6.008 1.075 9.588 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.079 2.399 7.808 1.00 0.00 H new ATOM 435 N SER A 29 6.204 4.753 15.651 1.00 0.00 N ATOM 436 CA SER A 29 6.339 5.052 17.072 1.00 0.00 C ATOM 437 C SER A 29 7.679 4.554 17.606 1.00 0.00 C ATOM 438 O SER A 29 8.354 5.249 18.367 1.00 0.00 O ATOM 439 CB SER A 29 5.194 4.415 17.860 1.00 0.00 C ATOM 440 OG SER A 29 3.936 4.846 17.372 1.00 0.00 O ATOM 0 H SER A 29 5.703 3.888 15.448 1.00 0.00 H new ATOM 0 HA SER A 29 6.297 6.134 17.196 1.00 0.00 H new ATOM 0 HB2 SER A 29 5.261 3.329 17.791 1.00 0.00 H new ATOM 0 HB3 SER A 29 5.286 4.674 18.915 1.00 0.00 H new ATOM 0 HG SER A 29 3.221 4.423 17.892 1.00 0.00 H new ATOM 446 N HIS A 30 8.058 3.346 17.202 1.00 0.00 N ATOM 447 CA HIS A 30 9.317 2.754 17.640 1.00 0.00 C ATOM 448 C HIS A 30 10.325 2.712 16.495 1.00 0.00 C ATOM 449 O HIS A 30 9.951 2.563 15.331 1.00 0.00 O ATOM 450 CB HIS A 30 9.082 1.343 18.179 1.00 0.00 C ATOM 451 CG HIS A 30 10.051 0.940 19.247 1.00 0.00 C ATOM 452 ND1 HIS A 30 11.209 0.238 18.988 1.00 0.00 N ATOM 453 CD2 HIS A 30 10.030 1.147 20.585 1.00 0.00 C ATOM 454 CE1 HIS A 30 11.857 0.029 20.119 1.00 0.00 C ATOM 455 NE2 HIS A 30 11.164 0.571 21.104 1.00 0.00 N ATOM 0 H HIS A 30 7.512 2.758 16.572 1.00 0.00 H new ATOM 0 HA HIS A 30 9.724 3.376 18.437 1.00 0.00 H new ATOM 0 HB2 HIS A 30 8.069 1.279 18.576 1.00 0.00 H new ATOM 0 HB3 HIS A 30 9.147 0.633 17.355 1.00 0.00 H new ATOM 0 HD2 HIS A 30 9.264 1.668 21.141 1.00 0.00 H new ATOM 0 HE1 HIS A 30 12.795 -0.496 20.221 1.00 0.00 H new ATOM 0 HE2 HIS A 30 11.428 0.563 22.089 1.00 0.00 H new ATOM 463 N SER A 31 11.603 2.846 16.832 1.00 0.00 N ATOM 464 CA SER A 31 12.664 2.828 15.832 1.00 0.00 C ATOM 465 C SER A 31 12.785 1.447 15.193 1.00 0.00 C ATOM 466 O SER A 31 12.775 1.314 13.970 1.00 0.00 O ATOM 467 CB SER A 31 13.998 3.228 16.465 1.00 0.00 C ATOM 468 OG SER A 31 15.087 2.857 15.637 1.00 0.00 O ATOM 0 H SER A 31 11.929 2.968 17.791 1.00 0.00 H new ATOM 0 HA SER A 31 12.409 3.548 15.055 1.00 0.00 H new ATOM 0 HB2 SER A 31 14.016 4.305 16.634 1.00 0.00 H new ATOM 0 HB3 SER A 31 14.099 2.751 17.440 1.00 0.00 H new ATOM 0 HG SER A 31 15.928 3.125 16.063 1.00 0.00 H new ATOM 474 N SER A 32 12.900 0.423 16.032 1.00 0.00 N ATOM 475 CA SER A 32 13.028 -0.948 15.551 1.00 0.00 C ATOM 476 C SER A 32 12.029 -1.226 14.431 1.00 0.00 C ATOM 477 O SER A 32 12.359 -1.873 13.437 1.00 0.00 O ATOM 478 CB SER A 32 12.812 -1.936 16.699 1.00 0.00 C ATOM 479 OG SER A 32 12.777 -3.271 16.224 1.00 0.00 O ATOM 0 H SER A 32 12.907 0.516 17.048 1.00 0.00 H new ATOM 0 HA SER A 32 14.036 -1.076 15.156 1.00 0.00 H new ATOM 0 HB2 SER A 32 13.612 -1.828 17.431 1.00 0.00 H new ATOM 0 HB3 SER A 32 11.878 -1.704 17.211 1.00 0.00 H new ATOM 0 HG SER A 32 12.639 -3.883 16.977 1.00 0.00 H new ATOM 485 N ASP A 33 10.807 -0.733 14.602 1.00 0.00 N ATOM 486 CA ASP A 33 9.759 -0.926 13.606 1.00 0.00 C ATOM 487 C ASP A 33 10.129 -0.251 12.289 1.00 0.00 C ATOM 488 O ASP A 33 10.018 -0.850 11.219 1.00 0.00 O ATOM 489 CB ASP A 33 8.429 -0.374 14.121 1.00 0.00 C ATOM 490 CG ASP A 33 7.886 -1.169 15.291 1.00 0.00 C ATOM 491 OD1 ASP A 33 8.676 -1.508 16.197 1.00 0.00 O ATOM 492 OD2 ASP A 33 6.670 -1.452 15.302 1.00 0.00 O ATOM 0 H ASP A 33 10.518 -0.197 15.420 1.00 0.00 H new ATOM 0 HA ASP A 33 9.655 -1.996 13.427 1.00 0.00 H new ATOM 0 HB2 ASP A 33 8.563 0.665 14.422 1.00 0.00 H new ATOM 0 HB3 ASP A 33 7.699 -0.380 13.312 1.00 0.00 H new ATOM 497 N LEU A 34 10.570 0.999 12.375 1.00 0.00 N ATOM 498 CA LEU A 34 10.955 1.757 11.190 1.00 0.00 C ATOM 499 C LEU A 34 12.036 1.024 10.402 1.00 0.00 C ATOM 500 O LEU A 34 11.970 0.931 9.176 1.00 0.00 O ATOM 501 CB LEU A 34 11.454 3.147 11.589 1.00 0.00 C ATOM 502 CG LEU A 34 12.292 3.885 10.545 1.00 0.00 C ATOM 503 CD1 LEU A 34 11.409 4.404 9.420 1.00 0.00 C ATOM 504 CD2 LEU A 34 13.063 5.028 11.190 1.00 0.00 C ATOM 0 H LEU A 34 10.670 1.509 13.253 1.00 0.00 H new ATOM 0 HA LEU A 34 10.075 1.862 10.555 1.00 0.00 H new ATOM 0 HB2 LEU A 34 10.590 3.764 11.835 1.00 0.00 H new ATOM 0 HB3 LEU A 34 12.046 3.051 12.499 1.00 0.00 H new ATOM 0 HG LEU A 34 13.009 3.182 10.121 1.00 0.00 H new ATOM 0 HD11 LEU A 34 12.023 4.926 8.687 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.903 3.567 8.939 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.667 5.091 9.827 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.654 5.542 10.432 1.00 0.00 H new ATOM 0 HD22 LEU A 34 12.362 5.730 11.642 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.726 4.631 11.959 1.00 0.00 H new ATOM 516 N SER A 35 13.030 0.503 11.115 1.00 0.00 N ATOM 517 CA SER A 35 14.126 -0.222 10.483 1.00 0.00 C ATOM 518 C SER A 35 13.595 -1.297 9.539 1.00 0.00 C ATOM 519 O SER A 35 14.062 -1.434 8.409 1.00 0.00 O ATOM 520 CB SER A 35 15.025 -0.858 11.545 1.00 0.00 C ATOM 521 OG SER A 35 16.116 -1.538 10.949 1.00 0.00 O ATOM 0 H SER A 35 13.099 0.570 12.131 1.00 0.00 H new ATOM 0 HA SER A 35 14.711 0.490 9.901 1.00 0.00 H new ATOM 0 HB2 SER A 35 15.398 -0.087 12.220 1.00 0.00 H new ATOM 0 HB3 SER A 35 14.443 -1.555 12.148 1.00 0.00 H new ATOM 0 HG SER A 35 16.676 -1.934 11.649 1.00 0.00 H new ATOM 527 N LYS A 36 12.613 -2.057 10.013 1.00 0.00 N ATOM 528 CA LYS A 36 12.015 -3.120 9.214 1.00 0.00 C ATOM 529 C LYS A 36 11.274 -2.545 8.011 1.00 0.00 C ATOM 530 O LYS A 36 11.401 -3.046 6.893 1.00 0.00 O ATOM 531 CB LYS A 36 11.055 -3.950 10.069 1.00 0.00 C ATOM 532 CG LYS A 36 11.741 -4.706 11.193 1.00 0.00 C ATOM 533 CD LYS A 36 10.781 -5.652 11.895 1.00 0.00 C ATOM 534 CE LYS A 36 11.214 -5.924 13.328 1.00 0.00 C ATOM 535 NZ LYS A 36 10.131 -6.566 14.123 1.00 0.00 N ATOM 0 H LYS A 36 12.215 -1.956 10.947 1.00 0.00 H new ATOM 0 HA LYS A 36 12.817 -3.763 8.851 1.00 0.00 H new ATOM 0 HB2 LYS A 36 10.298 -3.291 10.495 1.00 0.00 H new ATOM 0 HB3 LYS A 36 10.534 -4.662 9.429 1.00 0.00 H new ATOM 0 HG2 LYS A 36 12.582 -5.271 10.792 1.00 0.00 H new ATOM 0 HG3 LYS A 36 12.148 -3.997 11.914 1.00 0.00 H new ATOM 0 HD2 LYS A 36 9.779 -5.223 11.892 1.00 0.00 H new ATOM 0 HD3 LYS A 36 10.728 -6.592 11.345 1.00 0.00 H new ATOM 0 HE2 LYS A 36 12.093 -6.568 13.325 1.00 0.00 H new ATOM 0 HE3 LYS A 36 11.507 -4.987 13.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 10.466 -6.735 15.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 9.301 -5.940 14.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 9.869 -7.472 13.685 1.00 0.00 H new ATOM 549 N HIS A 37 10.501 -1.489 8.247 1.00 0.00 N ATOM 550 CA HIS A 37 9.741 -0.845 7.182 1.00 0.00 C ATOM 551 C HIS A 37 10.623 -0.591 5.963 1.00 0.00 C ATOM 552 O HIS A 37 10.285 -0.987 4.847 1.00 0.00 O ATOM 553 CB HIS A 37 9.145 0.473 7.677 1.00 0.00 C ATOM 554 CG HIS A 37 8.929 1.480 6.590 1.00 0.00 C ATOM 555 ND1 HIS A 37 7.837 1.456 5.748 1.00 0.00 N ATOM 556 CD2 HIS A 37 9.673 2.545 6.209 1.00 0.00 C ATOM 557 CE1 HIS A 37 7.919 2.462 4.896 1.00 0.00 C ATOM 558 NE2 HIS A 37 9.024 3.139 5.155 1.00 0.00 N ATOM 0 H HIS A 37 10.385 -1.062 9.166 1.00 0.00 H new ATOM 0 HA HIS A 37 8.932 -1.515 6.891 1.00 0.00 H new ATOM 0 HB2 HIS A 37 8.193 0.270 8.167 1.00 0.00 H new ATOM 0 HB3 HIS A 37 9.806 0.901 8.431 1.00 0.00 H new ATOM 0 HD2 HIS A 37 10.604 2.867 6.652 1.00 0.00 H new ATOM 0 HE1 HIS A 37 7.204 2.692 4.120 1.00 0.00 H new ATOM 0 HE2 HIS A 37 9.343 3.968 4.653 1.00 0.00 H new ATOM 566 N ARG A 38 11.753 0.072 6.183 1.00 0.00 N ATOM 567 CA ARG A 38 12.681 0.380 5.103 1.00 0.00 C ATOM 568 C ARG A 38 12.788 -0.788 4.127 1.00 0.00 C ATOM 569 O ARG A 38 12.775 -0.598 2.911 1.00 0.00 O ATOM 570 CB ARG A 38 14.063 0.714 5.668 1.00 0.00 C ATOM 571 CG ARG A 38 14.268 2.195 5.941 1.00 0.00 C ATOM 572 CD ARG A 38 13.626 2.614 7.254 1.00 0.00 C ATOM 573 NE ARG A 38 14.333 3.728 7.879 1.00 0.00 N ATOM 574 CZ ARG A 38 15.418 3.581 8.631 1.00 0.00 C ATOM 575 NH1 ARG A 38 15.917 2.373 8.851 1.00 0.00 N ATOM 576 NH2 ARG A 38 16.005 4.645 9.165 1.00 0.00 N ATOM 0 H ARG A 38 12.048 0.406 7.100 1.00 0.00 H new ATOM 0 HA ARG A 38 12.297 1.247 4.565 1.00 0.00 H new ATOM 0 HB2 ARG A 38 14.211 0.159 6.594 1.00 0.00 H new ATOM 0 HB3 ARG A 38 14.825 0.374 4.967 1.00 0.00 H new ATOM 0 HG2 ARG A 38 15.335 2.416 5.970 1.00 0.00 H new ATOM 0 HG3 ARG A 38 13.843 2.779 5.124 1.00 0.00 H new ATOM 0 HD2 ARG A 38 12.589 2.898 7.076 1.00 0.00 H new ATOM 0 HD3 ARG A 38 13.612 1.765 7.937 1.00 0.00 H new ATOM 0 HE ARG A 38 13.974 4.671 7.730 1.00 0.00 H new ATOM 0 HH11 ARG A 38 15.468 1.553 8.442 1.00 0.00 H new ATOM 0 HH12 ARG A 38 16.750 2.263 9.429 1.00 0.00 H new ATOM 0 HH21 ARG A 38 15.623 5.576 8.998 1.00 0.00 H new ATOM 0 HH22 ARG A 38 16.838 4.532 9.742 1.00 0.00 H new ATOM 590 N ARG A 39 12.893 -1.997 4.669 1.00 0.00 N ATOM 591 CA ARG A 39 13.004 -3.196 3.848 1.00 0.00 C ATOM 592 C ARG A 39 12.131 -3.083 2.601 1.00 0.00 C ATOM 593 O ARG A 39 12.586 -3.340 1.486 1.00 0.00 O ATOM 594 CB ARG A 39 12.602 -4.432 4.654 1.00 0.00 C ATOM 595 CG ARG A 39 13.424 -4.629 5.917 1.00 0.00 C ATOM 596 CD ARG A 39 14.655 -5.482 5.653 1.00 0.00 C ATOM 597 NE ARG A 39 14.304 -6.819 5.183 1.00 0.00 N ATOM 598 CZ ARG A 39 15.091 -7.880 5.330 1.00 0.00 C ATOM 599 NH1 ARG A 39 16.267 -7.759 5.930 1.00 0.00 N ATOM 600 NH2 ARG A 39 14.701 -9.064 4.876 1.00 0.00 N ATOM 0 H ARG A 39 12.903 -2.172 5.674 1.00 0.00 H new ATOM 0 HA ARG A 39 14.043 -3.297 3.536 1.00 0.00 H new ATOM 0 HB2 ARG A 39 11.549 -4.352 4.925 1.00 0.00 H new ATOM 0 HB3 ARG A 39 12.703 -5.315 4.023 1.00 0.00 H new ATOM 0 HG2 ARG A 39 13.729 -3.659 6.309 1.00 0.00 H new ATOM 0 HG3 ARG A 39 12.809 -5.103 6.682 1.00 0.00 H new ATOM 0 HD2 ARG A 39 15.284 -4.991 4.911 1.00 0.00 H new ATOM 0 HD3 ARG A 39 15.243 -5.562 6.567 1.00 0.00 H new ATOM 0 HE ARG A 39 13.406 -6.946 4.716 1.00 0.00 H new ATOM 0 HH11 ARG A 39 16.570 -6.850 6.280 1.00 0.00 H new ATOM 0 HH12 ARG A 39 16.869 -8.575 6.042 1.00 0.00 H new ATOM 0 HH21 ARG A 39 13.797 -9.160 4.414 1.00 0.00 H new ATOM 0 HH22 ARG A 39 15.305 -9.878 4.989 1.00 0.00 H new ATOM 614 N THR A 40 10.874 -2.698 2.798 1.00 0.00 N ATOM 615 CA THR A 40 9.937 -2.552 1.691 1.00 0.00 C ATOM 616 C THR A 40 10.636 -2.020 0.445 1.00 0.00 C ATOM 617 O THR A 40 10.453 -2.544 -0.654 1.00 0.00 O ATOM 618 CB THR A 40 8.777 -1.608 2.058 1.00 0.00 C ATOM 619 OG1 THR A 40 9.279 -0.294 2.323 1.00 0.00 O ATOM 620 CG2 THR A 40 8.024 -2.123 3.275 1.00 0.00 C ATOM 0 H THR A 40 10.481 -2.482 3.714 1.00 0.00 H new ATOM 0 HA THR A 40 9.536 -3.544 1.483 1.00 0.00 H new ATOM 0 HB THR A 40 8.089 -1.570 1.214 1.00 0.00 H new ATOM 0 HG1 THR A 40 9.717 -0.282 3.199 1.00 0.00 H new ATOM 0 HG21 THR A 40 7.209 -1.440 3.515 1.00 0.00 H new ATOM 0 HG22 THR A 40 7.617 -3.111 3.060 1.00 0.00 H new ATOM 0 HG23 THR A 40 8.705 -2.188 4.124 1.00 0.00 H new ATOM 628 N HIS A 41 11.439 -0.975 0.623 1.00 0.00 N ATOM 629 CA HIS A 41 12.167 -0.372 -0.487 1.00 0.00 C ATOM 630 C HIS A 41 13.294 -1.287 -0.958 1.00 0.00 C ATOM 631 O HIS A 41 14.419 -1.209 -0.462 1.00 0.00 O ATOM 632 CB HIS A 41 12.734 0.986 -0.075 1.00 0.00 C ATOM 633 CG HIS A 41 11.747 1.855 0.641 1.00 0.00 C ATOM 634 ND1 HIS A 41 10.659 2.430 0.018 1.00 0.00 N ATOM 635 CD2 HIS A 41 11.687 2.246 1.936 1.00 0.00 C ATOM 636 CE1 HIS A 41 9.974 3.137 0.898 1.00 0.00 C ATOM 637 NE2 HIS A 41 10.576 3.042 2.070 1.00 0.00 N ATOM 0 H HIS A 41 11.602 -0.529 1.526 1.00 0.00 H new ATOM 0 HA HIS A 41 11.470 -0.230 -1.313 1.00 0.00 H new ATOM 0 HB2 HIS A 41 13.600 0.829 0.567 1.00 0.00 H new ATOM 0 HB3 HIS A 41 13.087 1.508 -0.964 1.00 0.00 H new ATOM 0 HD1 HIS A 41 10.421 2.325 -0.968 1.00 0.00 H new ATOM 0 HD2 HIS A 41 12.383 1.981 2.718 1.00 0.00 H new ATOM 0 HE1 HIS A 41 9.074 3.698 0.694 1.00 0.00 H new ATOM 703 N PRO A 46 8.700 1.259 -5.918 1.00 0.00 N ATOM 704 CA PRO A 46 9.369 2.028 -4.865 1.00 0.00 C ATOM 705 C PRO A 46 8.420 2.989 -4.157 1.00 0.00 C ATOM 706 O PRO A 46 8.824 3.727 -3.259 1.00 0.00 O ATOM 707 CB PRO A 46 10.448 2.804 -5.624 1.00 0.00 C ATOM 708 CG PRO A 46 9.926 2.916 -7.015 1.00 0.00 C ATOM 709 CD PRO A 46 9.140 1.659 -7.265 1.00 0.00 C ATOM 0 HA PRO A 46 9.762 1.385 -4.077 1.00 0.00 H new ATOM 0 HB2 PRO A 46 10.613 3.787 -5.183 1.00 0.00 H new ATOM 0 HB3 PRO A 46 11.403 2.280 -5.601 1.00 0.00 H new ATOM 0 HG2 PRO A 46 9.296 3.799 -7.125 1.00 0.00 H new ATOM 0 HG3 PRO A 46 10.742 3.015 -7.731 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.293 1.839 -7.927 1.00 0.00 H new ATOM 0 HD3 PRO A 46 9.752 0.888 -7.733 1.00 0.00 H new ATOM 717 N TYR A 47 7.156 2.975 -4.567 1.00 0.00 N ATOM 718 CA TYR A 47 6.150 3.847 -3.974 1.00 0.00 C ATOM 719 C TYR A 47 5.016 3.031 -3.360 1.00 0.00 C ATOM 720 O TYR A 47 4.516 2.084 -3.968 1.00 0.00 O ATOM 721 CB TYR A 47 5.592 4.807 -5.025 1.00 0.00 C ATOM 722 CG TYR A 47 6.650 5.659 -5.690 1.00 0.00 C ATOM 723 CD1 TYR A 47 7.045 6.869 -5.134 1.00 0.00 C ATOM 724 CD2 TYR A 47 7.255 5.253 -6.873 1.00 0.00 C ATOM 725 CE1 TYR A 47 8.011 7.651 -5.738 1.00 0.00 C ATOM 726 CE2 TYR A 47 8.223 6.027 -7.483 1.00 0.00 C ATOM 727 CZ TYR A 47 8.597 7.226 -6.912 1.00 0.00 C ATOM 728 OH TYR A 47 9.560 8.001 -7.516 1.00 0.00 O ATOM 0 H TYR A 47 6.804 2.369 -5.308 1.00 0.00 H new ATOM 0 HA TYR A 47 6.628 4.425 -3.183 1.00 0.00 H new ATOM 0 HB2 TYR A 47 5.068 4.232 -5.788 1.00 0.00 H new ATOM 0 HB3 TYR A 47 4.855 5.459 -4.555 1.00 0.00 H new ATOM 0 HD1 TYR A 47 6.589 7.204 -4.214 1.00 0.00 H new ATOM 0 HD2 TYR A 47 6.963 4.316 -7.324 1.00 0.00 H new ATOM 0 HE1 TYR A 47 8.306 8.590 -5.293 1.00 0.00 H new ATOM 0 HE2 TYR A 47 8.684 5.696 -8.402 1.00 0.00 H new ATOM 0 HH TYR A 47 9.871 7.558 -8.333 1.00 0.00 H new ATOM 738 N LYS A 48 4.613 3.406 -2.151 1.00 0.00 N ATOM 739 CA LYS A 48 3.536 2.713 -1.453 1.00 0.00 C ATOM 740 C LYS A 48 2.752 3.677 -0.569 1.00 0.00 C ATOM 741 O LYS A 48 3.318 4.603 0.013 1.00 0.00 O ATOM 742 CB LYS A 48 4.102 1.572 -0.605 1.00 0.00 C ATOM 743 CG LYS A 48 3.063 0.541 -0.202 1.00 0.00 C ATOM 744 CD LYS A 48 3.689 -0.613 0.563 1.00 0.00 C ATOM 745 CE LYS A 48 2.649 -1.383 1.361 1.00 0.00 C ATOM 746 NZ LYS A 48 3.261 -2.135 2.492 1.00 0.00 N ATOM 0 H LYS A 48 5.016 4.187 -1.633 1.00 0.00 H new ATOM 0 HA LYS A 48 2.858 2.301 -2.200 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.897 1.076 -1.162 1.00 0.00 H new ATOM 0 HB3 LYS A 48 4.556 1.989 0.294 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.299 1.015 0.414 1.00 0.00 H new ATOM 0 HG3 LYS A 48 2.563 0.160 -1.092 1.00 0.00 H new ATOM 0 HD2 LYS A 48 4.185 -1.287 -0.135 1.00 0.00 H new ATOM 0 HD3 LYS A 48 4.456 -0.231 1.237 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.902 -0.690 1.748 1.00 0.00 H new ATOM 0 HE3 LYS A 48 2.128 -2.078 0.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 2.519 -2.646 3.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 3.955 -2.815 2.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 3.737 -1.470 3.134 1.00 0.00 H new ATOM 760 N CYS A 49 1.446 3.453 -0.471 1.00 0.00 N ATOM 761 CA CYS A 49 0.583 4.301 0.343 1.00 0.00 C ATOM 762 C CYS A 49 0.529 3.799 1.783 1.00 0.00 C ATOM 763 O CYS A 49 0.872 2.650 2.064 1.00 0.00 O ATOM 764 CB CYS A 49 -0.828 4.344 -0.247 1.00 0.00 C ATOM 765 SG CYS A 49 -2.007 5.342 0.719 1.00 0.00 S ATOM 0 H CYS A 49 0.962 2.691 -0.945 1.00 0.00 H new ATOM 0 HA CYS A 49 1.000 5.308 0.343 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.775 4.743 -1.260 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.209 3.326 -0.325 1.00 0.00 H new ATOM 0 HG CYS A 49 -2.465 6.308 -0.020 1.00 0.00 H new ATOM 770 N ASP A 50 0.097 4.667 2.690 1.00 0.00 N ATOM 771 CA ASP A 50 -0.003 4.312 4.101 1.00 0.00 C ATOM 772 C ASP A 50 -1.458 4.091 4.504 1.00 0.00 C ATOM 773 O ASP A 50 -1.766 3.190 5.284 1.00 0.00 O ATOM 774 CB ASP A 50 0.619 5.406 4.970 1.00 0.00 C ATOM 775 CG ASP A 50 2.069 5.671 4.618 1.00 0.00 C ATOM 776 OD1 ASP A 50 2.787 4.702 4.291 1.00 0.00 O ATOM 777 OD2 ASP A 50 2.486 6.847 4.667 1.00 0.00 O ATOM 0 H ASP A 50 -0.190 5.622 2.474 1.00 0.00 H new ATOM 0 HA ASP A 50 0.544 3.382 4.255 1.00 0.00 H new ATOM 0 HB2 ASP A 50 0.046 6.326 4.855 1.00 0.00 H new ATOM 0 HB3 ASP A 50 0.550 5.116 6.018 1.00 0.00 H new ATOM 782 N GLU A 51 -2.348 4.920 3.967 1.00 0.00 N ATOM 783 CA GLU A 51 -3.770 4.815 4.273 1.00 0.00 C ATOM 784 C GLU A 51 -4.335 3.485 3.783 1.00 0.00 C ATOM 785 O GLU A 51 -4.870 2.699 4.566 1.00 0.00 O ATOM 786 CB GLU A 51 -4.538 5.974 3.634 1.00 0.00 C ATOM 787 CG GLU A 51 -4.215 7.328 4.244 1.00 0.00 C ATOM 788 CD GLU A 51 -5.377 8.298 4.160 1.00 0.00 C ATOM 789 OE1 GLU A 51 -6.515 7.890 4.473 1.00 0.00 O ATOM 790 OE2 GLU A 51 -5.148 9.466 3.782 1.00 0.00 O ATOM 0 H GLU A 51 -2.110 5.671 3.319 1.00 0.00 H new ATOM 0 HA GLU A 51 -3.887 4.863 5.356 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -4.314 6.003 2.568 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -5.608 5.787 3.731 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -3.933 7.194 5.288 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -3.352 7.756 3.734 1.00 0.00 H new ATOM 797 N CYS A 52 -4.214 3.240 2.483 1.00 0.00 N ATOM 798 CA CYS A 52 -4.712 2.007 1.887 1.00 0.00 C ATOM 799 C CYS A 52 -3.657 0.907 1.949 1.00 0.00 C ATOM 800 O CYS A 52 -3.950 -0.231 2.314 1.00 0.00 O ATOM 801 CB CYS A 52 -5.128 2.249 0.434 1.00 0.00 C ATOM 802 SG CYS A 52 -3.731 2.521 -0.703 1.00 0.00 S ATOM 0 H CYS A 52 -3.775 3.880 1.821 1.00 0.00 H new ATOM 0 HA CYS A 52 -5.582 1.683 2.458 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -5.705 1.393 0.085 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -5.788 3.116 0.396 1.00 0.00 H new ATOM 0 HG CYS A 52 -4.160 2.504 -1.930 1.00 0.00 H new ATOM 807 N GLY A 53 -2.425 1.255 1.588 1.00 0.00 N ATOM 808 CA GLY A 53 -1.344 0.287 1.609 1.00 0.00 C ATOM 809 C GLY A 53 -1.158 -0.404 0.273 1.00 0.00 C ATOM 810 O GLY A 53 -1.039 -1.627 0.209 1.00 0.00 O ATOM 0 H GLY A 53 -2.157 2.190 1.281 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -0.417 0.788 1.887 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -1.545 -0.461 2.376 1.00 0.00 H new ATOM 814 N LYS A 54 -1.134 0.381 -0.799 1.00 0.00 N ATOM 815 CA LYS A 54 -0.962 -0.161 -2.141 1.00 0.00 C ATOM 816 C LYS A 54 0.323 0.360 -2.778 1.00 0.00 C ATOM 817 O LYS A 54 0.781 1.458 -2.464 1.00 0.00 O ATOM 818 CB LYS A 54 -2.162 0.203 -3.019 1.00 0.00 C ATOM 819 CG LYS A 54 -2.281 -0.649 -4.270 1.00 0.00 C ATOM 820 CD LYS A 54 -3.269 -0.053 -5.259 1.00 0.00 C ATOM 821 CE LYS A 54 -4.703 -0.214 -4.778 1.00 0.00 C ATOM 822 NZ LYS A 54 -5.112 -1.645 -4.723 1.00 0.00 N ATOM 0 H LYS A 54 -1.232 1.396 -0.764 1.00 0.00 H new ATOM 0 HA LYS A 54 -0.894 -1.246 -2.061 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -3.075 0.101 -2.432 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -2.085 1.251 -3.309 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -1.303 -0.742 -4.742 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -2.600 -1.655 -3.997 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -3.049 1.005 -5.403 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -3.152 -0.537 -6.228 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -4.806 0.232 -3.789 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -5.373 0.330 -5.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -6.150 -1.709 -4.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -4.745 -2.143 -5.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -4.727 -2.083 -3.862 1.00 0.00 H new ATOM 836 N ALA A 55 0.898 -0.435 -3.674 1.00 0.00 N ATOM 837 CA ALA A 55 2.128 -0.052 -4.357 1.00 0.00 C ATOM 838 C ALA A 55 1.841 0.429 -5.775 1.00 0.00 C ATOM 839 O ALA A 55 0.898 -0.031 -6.419 1.00 0.00 O ATOM 840 CB ALA A 55 3.104 -1.219 -4.381 1.00 0.00 C ATOM 0 H ALA A 55 0.532 -1.348 -3.944 1.00 0.00 H new ATOM 0 HA ALA A 55 2.579 0.773 -3.805 1.00 0.00 H new ATOM 0 HB1 ALA A 55 4.018 -0.919 -4.894 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.342 -1.515 -3.359 1.00 0.00 H new ATOM 0 HB3 ALA A 55 2.652 -2.060 -4.907 1.00 0.00 H new ATOM 846 N PHE A 56 2.659 1.359 -6.256 1.00 0.00 N ATOM 847 CA PHE A 56 2.492 1.905 -7.598 1.00 0.00 C ATOM 848 C PHE A 56 3.822 1.925 -8.347 1.00 0.00 C ATOM 849 O PHE A 56 4.866 1.586 -7.788 1.00 0.00 O ATOM 850 CB PHE A 56 1.912 3.319 -7.529 1.00 0.00 C ATOM 851 CG PHE A 56 0.680 3.420 -6.676 1.00 0.00 C ATOM 852 CD1 PHE A 56 0.781 3.649 -5.313 1.00 0.00 C ATOM 853 CD2 PHE A 56 -0.580 3.286 -7.237 1.00 0.00 C ATOM 854 CE1 PHE A 56 -0.352 3.741 -4.527 1.00 0.00 C ATOM 855 CE2 PHE A 56 -1.716 3.377 -6.456 1.00 0.00 C ATOM 856 CZ PHE A 56 -1.602 3.607 -5.099 1.00 0.00 C ATOM 0 H PHE A 56 3.445 1.751 -5.736 1.00 0.00 H new ATOM 0 HA PHE A 56 1.799 1.262 -8.140 1.00 0.00 H new ATOM 0 HB2 PHE A 56 2.672 3.996 -7.138 1.00 0.00 H new ATOM 0 HB3 PHE A 56 1.674 3.655 -8.538 1.00 0.00 H new ATOM 0 HD1 PHE A 56 1.756 3.757 -4.860 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -0.675 3.108 -8.298 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -0.260 3.918 -3.466 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -2.692 3.268 -6.906 1.00 0.00 H new ATOM 0 HZ PHE A 56 -2.488 3.682 -4.486 1.00 0.00 H new ATOM 866 N ILE A 57 3.775 2.323 -9.614 1.00 0.00 N ATOM 867 CA ILE A 57 4.975 2.388 -10.438 1.00 0.00 C ATOM 868 C ILE A 57 5.593 3.781 -10.401 1.00 0.00 C ATOM 869 O ILE A 57 6.648 3.986 -9.801 1.00 0.00 O ATOM 870 CB ILE A 57 4.674 2.011 -11.901 1.00 0.00 C ATOM 871 CG1 ILE A 57 3.961 0.659 -11.966 1.00 0.00 C ATOM 872 CG2 ILE A 57 5.958 1.979 -12.715 1.00 0.00 C ATOM 873 CD1 ILE A 57 4.713 -0.454 -11.271 1.00 0.00 C ATOM 0 H ILE A 57 2.919 2.605 -10.092 1.00 0.00 H new ATOM 0 HA ILE A 57 5.682 1.669 -10.024 1.00 0.00 H new ATOM 0 HB ILE A 57 4.016 2.768 -12.328 1.00 0.00 H new ATOM 0 HG12 ILE A 57 2.973 0.756 -11.515 1.00 0.00 H new ATOM 0 HG13 ILE A 57 3.809 0.387 -13.011 1.00 0.00 H new ATOM 0 HG21 ILE A 57 5.728 1.711 -13.746 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.428 2.962 -12.692 1.00 0.00 H new ATOM 0 HG23 ILE A 57 6.639 1.241 -12.291 1.00 0.00 H new ATOM 0 HD11 ILE A 57 4.149 -1.383 -11.357 1.00 0.00 H new ATOM 0 HD12 ILE A 57 5.691 -0.578 -11.736 1.00 0.00 H new ATOM 0 HD13 ILE A 57 4.842 -0.204 -10.218 1.00 0.00 H new ATOM 885 N GLN A 58 4.928 4.735 -11.043 1.00 0.00 N ATOM 886 CA GLN A 58 5.412 6.110 -11.082 1.00 0.00 C ATOM 887 C GLN A 58 4.881 6.908 -9.896 1.00 0.00 C ATOM 888 O GLN A 58 3.845 6.571 -9.323 1.00 0.00 O ATOM 889 CB GLN A 58 4.997 6.783 -12.392 1.00 0.00 C ATOM 890 CG GLN A 58 5.561 6.104 -13.630 1.00 0.00 C ATOM 891 CD GLN A 58 7.050 6.332 -13.793 1.00 0.00 C ATOM 892 OE1 GLN A 58 7.584 7.356 -13.365 1.00 0.00 O ATOM 893 NE2 GLN A 58 7.731 5.376 -14.415 1.00 0.00 N ATOM 0 H GLN A 58 4.053 4.582 -11.543 1.00 0.00 H new ATOM 0 HA GLN A 58 6.500 6.087 -11.023 1.00 0.00 H new ATOM 0 HB2 GLN A 58 3.909 6.793 -12.457 1.00 0.00 H new ATOM 0 HB3 GLN A 58 5.325 7.822 -12.377 1.00 0.00 H new ATOM 0 HG2 GLN A 58 5.365 5.033 -13.573 1.00 0.00 H new ATOM 0 HG3 GLN A 58 5.041 6.477 -14.513 1.00 0.00 H new ATOM 0 HE21 GLN A 58 7.248 4.544 -14.754 1.00 0.00 H new ATOM 0 HE22 GLN A 58 8.737 5.474 -14.554 1.00 0.00 H new ATOM 902 N ARG A 59 5.597 7.967 -9.533 1.00 0.00 N ATOM 903 CA ARG A 59 5.198 8.812 -8.414 1.00 0.00 C ATOM 904 C ARG A 59 3.775 9.330 -8.604 1.00 0.00 C ATOM 905 O ARG A 59 2.958 9.282 -7.685 1.00 0.00 O ATOM 906 CB ARG A 59 6.165 9.989 -8.266 1.00 0.00 C ATOM 907 CG ARG A 59 6.215 10.562 -6.859 1.00 0.00 C ATOM 908 CD ARG A 59 6.931 11.903 -6.829 1.00 0.00 C ATOM 909 NE ARG A 59 8.383 11.748 -6.792 1.00 0.00 N ATOM 910 CZ ARG A 59 9.232 12.672 -7.228 1.00 0.00 C ATOM 911 NH1 ARG A 59 8.776 13.811 -7.731 1.00 0.00 N ATOM 912 NH2 ARG A 59 10.539 12.458 -7.161 1.00 0.00 N ATOM 0 H ARG A 59 6.456 8.260 -9.998 1.00 0.00 H new ATOM 0 HA ARG A 59 5.229 8.209 -7.507 1.00 0.00 H new ATOM 0 HB2 ARG A 59 7.165 9.665 -8.553 1.00 0.00 H new ATOM 0 HB3 ARG A 59 5.874 10.777 -8.960 1.00 0.00 H new ATOM 0 HG2 ARG A 59 5.201 10.681 -6.477 1.00 0.00 H new ATOM 0 HG3 ARG A 59 6.724 9.861 -6.197 1.00 0.00 H new ATOM 0 HD2 ARG A 59 6.651 12.483 -7.708 1.00 0.00 H new ATOM 0 HD3 ARG A 59 6.605 12.469 -5.956 1.00 0.00 H new ATOM 0 HE ARG A 59 8.766 10.883 -6.411 1.00 0.00 H new ATOM 0 HH11 ARG A 59 7.771 13.979 -7.784 1.00 0.00 H new ATOM 0 HH12 ARG A 59 9.430 14.519 -8.065 1.00 0.00 H new ATOM 0 HH21 ARG A 59 10.893 11.583 -6.774 1.00 0.00 H new ATOM 0 HH22 ARG A 59 11.190 13.168 -7.496 1.00 0.00 H new ATOM 926 N SER A 60 3.486 9.826 -9.803 1.00 0.00 N ATOM 927 CA SER A 60 2.164 10.357 -10.113 1.00 0.00 C ATOM 928 C SER A 60 1.071 9.424 -9.601 1.00 0.00 C ATOM 929 O SER A 60 0.060 9.872 -9.058 1.00 0.00 O ATOM 930 CB SER A 60 2.012 10.558 -11.622 1.00 0.00 C ATOM 931 OG SER A 60 2.798 11.648 -12.072 1.00 0.00 O ATOM 0 H SER A 60 4.150 9.871 -10.576 1.00 0.00 H new ATOM 0 HA SER A 60 2.060 11.320 -9.613 1.00 0.00 H new ATOM 0 HB2 SER A 60 2.311 9.650 -12.145 1.00 0.00 H new ATOM 0 HB3 SER A 60 0.964 10.736 -11.865 1.00 0.00 H new ATOM 0 HG SER A 60 2.685 11.755 -13.040 1.00 0.00 H new ATOM 937 N HIS A 61 1.281 8.123 -9.777 1.00 0.00 N ATOM 938 CA HIS A 61 0.314 7.126 -9.333 1.00 0.00 C ATOM 939 C HIS A 61 -0.106 7.382 -7.889 1.00 0.00 C ATOM 940 O HIS A 61 -1.288 7.299 -7.551 1.00 0.00 O ATOM 941 CB HIS A 61 0.903 5.720 -9.464 1.00 0.00 C ATOM 942 CG HIS A 61 1.339 5.381 -10.855 1.00 0.00 C ATOM 943 ND1 HIS A 61 1.609 6.176 -11.917 1.00 0.00 N flip ATOM 944 CD2 HIS A 61 1.543 4.087 -11.286 1.00 0.00 C flip ATOM 945 CE1 HIS A 61 1.969 5.356 -12.958 1.00 0.00 C flip ATOM 946 NE2 HIS A 61 1.922 4.101 -12.551 1.00 0.00 N flip ATOM 0 H HIS A 61 2.112 7.735 -10.224 1.00 0.00 H new ATOM 0 HA HIS A 61 -0.568 7.203 -9.968 1.00 0.00 H new ATOM 0 HB2 HIS A 61 1.756 5.628 -8.792 1.00 0.00 H new ATOM 0 HB3 HIS A 61 0.160 4.992 -9.137 1.00 0.00 H new ATOM 0 HD2 HIS A 61 1.413 3.200 -10.683 1.00 0.00 H new ATOM 0 HE1 HIS A 61 2.246 5.684 -13.949 1.00 0.00 H new ATOM 0 HE2 HIS A 61 2.141 3.281 -13.117 1.00 0.00 H new ATOM 954 N LEU A 62 0.868 7.692 -7.041 1.00 0.00 N ATOM 955 CA LEU A 62 0.600 7.960 -5.632 1.00 0.00 C ATOM 956 C LEU A 62 0.081 9.381 -5.437 1.00 0.00 C ATOM 957 O LEU A 62 -0.936 9.596 -4.777 1.00 0.00 O ATOM 958 CB LEU A 62 1.867 7.749 -4.802 1.00 0.00 C ATOM 959 CG LEU A 62 1.679 7.720 -3.285 1.00 0.00 C ATOM 960 CD1 LEU A 62 0.963 6.448 -2.860 1.00 0.00 C ATOM 961 CD2 LEU A 62 3.021 7.841 -2.578 1.00 0.00 C ATOM 0 H LEU A 62 1.851 7.764 -7.304 1.00 0.00 H new ATOM 0 HA LEU A 62 -0.168 7.263 -5.295 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.326 6.809 -5.109 1.00 0.00 H new ATOM 0 HB3 LEU A 62 2.573 8.543 -5.045 1.00 0.00 H new ATOM 0 HG LEU A 62 1.063 8.572 -2.999 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.838 6.445 -1.777 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.016 6.404 -3.338 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.552 5.581 -3.160 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.867 7.819 -1.499 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.663 7.010 -2.870 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.496 8.782 -2.857 1.00 0.00 H new ATOM 973 N ILE A 63 0.786 10.347 -6.016 1.00 0.00 N ATOM 974 CA ILE A 63 0.394 11.747 -5.908 1.00 0.00 C ATOM 975 C ILE A 63 -1.119 11.904 -6.011 1.00 0.00 C ATOM 976 O ILE A 63 -1.769 12.379 -5.081 1.00 0.00 O ATOM 977 CB ILE A 63 1.064 12.604 -6.999 1.00 0.00 C ATOM 978 CG1 ILE A 63 2.587 12.497 -6.899 1.00 0.00 C ATOM 979 CG2 ILE A 63 0.620 14.055 -6.879 1.00 0.00 C ATOM 980 CD1 ILE A 63 3.317 13.206 -8.019 1.00 0.00 C ATOM 0 H ILE A 63 1.631 10.186 -6.564 1.00 0.00 H new ATOM 0 HA ILE A 63 0.726 12.094 -4.930 1.00 0.00 H new ATOM 0 HB ILE A 63 0.756 12.229 -7.975 1.00 0.00 H new ATOM 0 HG12 ILE A 63 2.911 12.913 -5.945 1.00 0.00 H new ATOM 0 HG13 ILE A 63 2.870 11.444 -6.901 1.00 0.00 H new ATOM 0 HG21 ILE A 63 1.102 14.648 -7.656 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -0.462 14.115 -6.995 1.00 0.00 H new ATOM 0 HG23 ILE A 63 0.902 14.442 -5.900 1.00 0.00 H new ATOM 0 HD11 ILE A 63 4.392 13.089 -7.884 1.00 0.00 H new ATOM 0 HD12 ILE A 63 3.022 12.775 -8.976 1.00 0.00 H new ATOM 0 HD13 ILE A 63 3.063 14.266 -8.005 1.00 0.00 H new ATOM 992 N GLY A 64 -1.675 11.500 -7.150 1.00 0.00 N ATOM 993 CA GLY A 64 -3.108 11.603 -7.353 1.00 0.00 C ATOM 994 C GLY A 64 -3.887 10.629 -6.491 1.00 0.00 C ATOM 995 O GLY A 64 -4.897 10.992 -5.888 1.00 0.00 O ATOM 0 H GLY A 64 -1.158 11.104 -7.935 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -3.431 12.620 -7.130 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -3.337 11.419 -8.402 1.00 0.00 H new ATOM 999 N HIS A 65 -3.418 9.386 -6.434 1.00 0.00 N ATOM 1000 CA HIS A 65 -4.079 8.356 -5.641 1.00 0.00 C ATOM 1001 C HIS A 65 -4.467 8.893 -4.267 1.00 0.00 C ATOM 1002 O HIS A 65 -5.597 8.708 -3.813 1.00 0.00 O ATOM 1003 CB HIS A 65 -3.167 7.138 -5.486 1.00 0.00 C ATOM 1004 CG HIS A 65 -3.464 6.318 -4.268 1.00 0.00 C ATOM 1005 ND1 HIS A 65 -4.656 5.651 -4.083 1.00 0.00 N ATOM 1006 CD2 HIS A 65 -2.715 6.058 -3.171 1.00 0.00 C ATOM 1007 CE1 HIS A 65 -4.628 5.017 -2.925 1.00 0.00 C ATOM 1008 NE2 HIS A 65 -3.461 5.248 -2.352 1.00 0.00 N ATOM 0 H HIS A 65 -2.584 9.068 -6.927 1.00 0.00 H new ATOM 0 HA HIS A 65 -4.987 8.057 -6.164 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -3.263 6.508 -6.370 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -2.131 7.473 -5.444 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -1.716 6.420 -2.976 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.424 4.412 -2.516 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -3.162 4.884 -1.447 1.00 0.00 H new ATOM 1016 N HIS A 66 -3.523 9.559 -3.609 1.00 0.00 N ATOM 1017 CA HIS A 66 -3.766 10.123 -2.286 1.00 0.00 C ATOM 1018 C HIS A 66 -5.160 10.738 -2.206 1.00 0.00 C ATOM 1019 O HIS A 66 -5.836 10.636 -1.182 1.00 0.00 O ATOM 1020 CB HIS A 66 -2.711 11.180 -1.957 1.00 0.00 C ATOM 1021 CG HIS A 66 -1.479 10.616 -1.318 1.00 0.00 C ATOM 1022 ND1 HIS A 66 -1.270 10.132 -0.072 1.00 0.00 N flip ATOM 1023 CD2 HIS A 66 -0.273 10.506 -1.978 1.00 0.00 C flip ATOM 1024 CE1 HIS A 66 0.044 9.741 -0.002 1.00 0.00 C flip ATOM 1025 NE2 HIS A 66 0.624 9.976 -1.165 1.00 0.00 N flip ATOM 0 H HIS A 66 -2.583 9.721 -3.970 1.00 0.00 H new ATOM 0 HA HIS A 66 -3.701 9.316 -1.556 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -2.430 11.699 -2.873 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -3.148 11.923 -1.291 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -0.090 10.806 -2.999 1.00 0.00 H new ATOM 0 HE1 HIS A 66 0.525 9.311 0.864 1.00 0.00 H new ATOM 0 HE2 HIS A 66 1.598 9.782 -1.396 1.00 0.00 H new ATOM 1033 N ARG A 67 -5.584 11.377 -3.292 1.00 0.00 N ATOM 1034 CA ARG A 67 -6.896 12.009 -3.343 1.00 0.00 C ATOM 1035 C ARG A 67 -7.995 11.011 -2.991 1.00 0.00 C ATOM 1036 O ARG A 67 -8.923 11.331 -2.248 1.00 0.00 O ATOM 1037 CB ARG A 67 -7.150 12.593 -4.734 1.00 0.00 C ATOM 1038 CG ARG A 67 -8.013 13.845 -4.721 1.00 0.00 C ATOM 1039 CD ARG A 67 -8.150 14.441 -6.113 1.00 0.00 C ATOM 1040 NE ARG A 67 -8.766 13.506 -7.051 1.00 0.00 N ATOM 1041 CZ ARG A 67 -9.324 13.876 -8.198 1.00 0.00 C ATOM 1042 NH1 ARG A 67 -9.345 15.155 -8.547 1.00 0.00 N ATOM 1043 NH2 ARG A 67 -9.864 12.966 -8.999 1.00 0.00 N ATOM 0 H ARG A 67 -5.037 11.470 -4.148 1.00 0.00 H new ATOM 0 HA ARG A 67 -6.912 12.815 -2.609 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -6.193 12.826 -5.201 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -7.631 11.837 -5.354 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -9.001 13.603 -4.329 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -7.575 14.583 -4.049 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -8.750 15.350 -6.061 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -7.166 14.729 -6.482 1.00 0.00 H new ATOM 0 HE ARG A 67 -8.768 12.514 -6.812 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -8.932 15.858 -7.934 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -9.774 15.436 -9.429 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -9.851 11.981 -8.734 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -10.292 13.251 -9.880 1.00 0.00 H new ATOM 1057 N VAL A 68 -7.883 9.801 -3.529 1.00 0.00 N ATOM 1058 CA VAL A 68 -8.867 8.756 -3.271 1.00 0.00 C ATOM 1059 C VAL A 68 -9.327 8.781 -1.818 1.00 0.00 C ATOM 1060 O VAL A 68 -10.472 8.447 -1.512 1.00 0.00 O ATOM 1061 CB VAL A 68 -8.300 7.360 -3.594 1.00 0.00 C ATOM 1062 CG1 VAL A 68 -7.472 6.838 -2.430 1.00 0.00 C ATOM 1063 CG2 VAL A 68 -9.426 6.395 -3.934 1.00 0.00 C ATOM 0 H VAL A 68 -7.121 9.520 -4.146 1.00 0.00 H new ATOM 0 HA VAL A 68 -9.718 8.955 -3.922 1.00 0.00 H new ATOM 0 HB VAL A 68 -7.648 7.443 -4.463 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -7.080 5.851 -2.676 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -6.644 7.520 -2.238 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -8.098 6.768 -1.541 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -9.009 5.414 -4.160 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -10.105 6.314 -3.085 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -9.973 6.765 -4.801 1.00 0.00 H new