USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=17 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 58 GLN : amide:sc= -0.338 X(o=-7.3,f=-7.8) USER MOD Set 1.2: A 60 SER OG : rot 180:sc= -0.2 USER MOD Set 1.3: A 61 HIS : no HD1:sc= -6.8! X(o=-7.3!,f=-7.1) USER MOD Set 2.1: A 49 CYS SG : rot 173:sc= 0.653 USER MOD Set 2.2: A 52 CYS SG : rot -58:sc= -2.46 USER MOD Set 2.3: A 65 HIS : no HE2:sc= -4.01! K(o=-5.8!,f=-6.7) USER MOD Set 3.1: A 40 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 48 LYS NZ :NH3+ 152:sc= -1.33 (180deg=-2.21!) USER MOD Set 4.1: A 21 CYS SG : rot 30:sc= -0.703 USER MOD Set 4.2: A 24 CYS SG : rot -43:sc= 0.127 USER MOD Set 4.3: A 37 HIS : no HD1:sc= -1.3 K(o=-3.9,f=-7.8!) USER MOD Set 4.4: A 41 HIS : no HD1:sc= -2! K(o=-3.9!,f=-4.6) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.471 K(o=-0.47,f=-1.4) USER MOD Single : A 31 SER OG : rot 180:sc= -0.0386 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+ 160:sc= -0.391 (180deg=-1.22) USER MOD Single : A 47 TYR OH : rot 180:sc= -0.118 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 HIS :FLIP no HE2:sc= -2.37! C(o=-3.4!,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 285 N TYR A 19 9.151 5.985 18.060 1.00 0.00 N ATOM 286 CA TYR A 19 9.897 6.138 16.816 1.00 0.00 C ATOM 287 C TYR A 19 8.964 6.494 15.662 1.00 0.00 C ATOM 288 O TYR A 19 7.806 6.076 15.632 1.00 0.00 O ATOM 289 CB TYR A 19 10.659 4.851 16.493 1.00 0.00 C ATOM 290 CG TYR A 19 11.871 4.629 17.369 1.00 0.00 C ATOM 291 CD1 TYR A 19 11.731 4.307 18.713 1.00 0.00 C ATOM 292 CD2 TYR A 19 13.156 4.739 16.852 1.00 0.00 C ATOM 293 CE1 TYR A 19 12.835 4.104 19.518 1.00 0.00 C ATOM 294 CE2 TYR A 19 14.266 4.536 17.649 1.00 0.00 C ATOM 295 CZ TYR A 19 14.100 4.219 18.981 1.00 0.00 C ATOM 296 OH TYR A 19 15.203 4.016 19.779 1.00 0.00 O ATOM 0 HA TYR A 19 10.610 6.952 16.947 1.00 0.00 H new ATOM 0 HB2 TYR A 19 9.984 4.002 16.600 1.00 0.00 H new ATOM 0 HB3 TYR A 19 10.975 4.878 15.450 1.00 0.00 H new ATOM 0 HD1 TYR A 19 10.742 4.214 19.136 1.00 0.00 H new ATOM 0 HD2 TYR A 19 13.289 4.987 15.809 1.00 0.00 H new ATOM 0 HE1 TYR A 19 12.708 3.857 20.562 1.00 0.00 H new ATOM 0 HE2 TYR A 19 15.258 4.625 17.231 1.00 0.00 H new ATOM 0 HH TYR A 19 16.018 4.133 19.247 1.00 0.00 H new ATOM 306 N LYS A 20 9.478 7.268 14.712 1.00 0.00 N ATOM 307 CA LYS A 20 8.695 7.680 13.554 1.00 0.00 C ATOM 308 C LYS A 20 9.591 7.885 12.336 1.00 0.00 C ATOM 309 O LYS A 20 10.579 8.618 12.396 1.00 0.00 O ATOM 310 CB LYS A 20 7.931 8.970 13.861 1.00 0.00 C ATOM 311 CG LYS A 20 7.075 9.460 12.706 1.00 0.00 C ATOM 312 CD LYS A 20 6.560 10.869 12.953 1.00 0.00 C ATOM 313 CE LYS A 20 5.705 11.360 11.795 1.00 0.00 C ATOM 314 NZ LYS A 20 5.086 12.683 12.084 1.00 0.00 N ATOM 0 H LYS A 20 10.434 7.623 14.722 1.00 0.00 H new ATOM 0 HA LYS A 20 7.981 6.887 13.329 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.294 8.807 14.730 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.644 9.749 14.130 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.659 9.441 11.786 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.232 8.783 12.563 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.975 10.888 13.872 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.402 11.546 13.097 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.318 11.435 10.897 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.922 10.631 11.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.511 12.983 11.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.481 12.606 12.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.833 13.385 12.258 1.00 0.00 H new ATOM 328 N CYS A 21 9.240 7.235 11.232 1.00 0.00 N ATOM 329 CA CYS A 21 10.011 7.347 10.000 1.00 0.00 C ATOM 330 C CYS A 21 9.733 8.676 9.303 1.00 0.00 C ATOM 331 O CYS A 21 8.985 8.733 8.327 1.00 0.00 O ATOM 332 CB CYS A 21 9.679 6.187 9.059 1.00 0.00 C ATOM 333 SG CYS A 21 10.920 5.910 7.755 1.00 0.00 S ATOM 0 H CYS A 21 8.426 6.624 11.165 1.00 0.00 H new ATOM 0 HA CYS A 21 11.069 7.306 10.258 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.575 5.275 9.647 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.713 6.377 8.592 1.00 0.00 H new ATOM 0 HG CYS A 21 12.092 6.269 8.188 1.00 0.00 H new ATOM 338 N ASP A 22 10.342 9.742 9.811 1.00 0.00 N ATOM 339 CA ASP A 22 10.162 11.071 9.238 1.00 0.00 C ATOM 340 C ASP A 22 10.231 11.019 7.715 1.00 0.00 C ATOM 341 O ASP A 22 9.585 11.810 7.028 1.00 0.00 O ATOM 342 CB ASP A 22 11.225 12.030 9.776 1.00 0.00 C ATOM 343 CG ASP A 22 11.399 11.917 11.278 1.00 0.00 C ATOM 344 OD1 ASP A 22 11.750 10.817 11.753 1.00 0.00 O ATOM 345 OD2 ASP A 22 11.184 12.928 11.979 1.00 0.00 O ATOM 0 H ASP A 22 10.965 9.712 10.618 1.00 0.00 H new ATOM 0 HA ASP A 22 9.176 11.434 9.528 1.00 0.00 H new ATOM 0 HB2 ASP A 22 12.177 11.825 9.286 1.00 0.00 H new ATOM 0 HB3 ASP A 22 10.950 13.053 9.521 1.00 0.00 H new ATOM 350 N GLU A 23 11.019 10.083 7.194 1.00 0.00 N ATOM 351 CA GLU A 23 11.173 9.930 5.752 1.00 0.00 C ATOM 352 C GLU A 23 9.815 9.949 5.055 1.00 0.00 C ATOM 353 O GLU A 23 9.612 10.683 4.088 1.00 0.00 O ATOM 354 CB GLU A 23 11.906 8.626 5.431 1.00 0.00 C ATOM 355 CG GLU A 23 13.409 8.705 5.639 1.00 0.00 C ATOM 356 CD GLU A 23 13.821 8.350 7.054 1.00 0.00 C ATOM 357 OE1 GLU A 23 13.335 9.008 7.997 1.00 0.00 O ATOM 358 OE2 GLU A 23 14.630 7.413 7.218 1.00 0.00 O ATOM 0 H GLU A 23 11.560 9.420 7.749 1.00 0.00 H new ATOM 0 HA GLU A 23 11.763 10.770 5.384 1.00 0.00 H new ATOM 0 HB2 GLU A 23 11.503 7.829 6.056 1.00 0.00 H new ATOM 0 HB3 GLU A 23 11.705 8.352 4.395 1.00 0.00 H new ATOM 0 HG2 GLU A 23 13.905 8.031 4.940 1.00 0.00 H new ATOM 0 HG3 GLU A 23 13.752 9.713 5.407 1.00 0.00 H new ATOM 365 N CYS A 24 8.890 9.136 5.553 1.00 0.00 N ATOM 366 CA CYS A 24 7.552 9.057 4.980 1.00 0.00 C ATOM 367 C CYS A 24 6.513 9.624 5.943 1.00 0.00 C ATOM 368 O CYS A 24 5.643 10.400 5.548 1.00 0.00 O ATOM 369 CB CYS A 24 7.207 7.607 4.635 1.00 0.00 C ATOM 370 SG CYS A 24 7.927 6.381 5.773 1.00 0.00 S ATOM 0 H CYS A 24 9.043 8.522 6.353 1.00 0.00 H new ATOM 0 HA CYS A 24 7.539 9.653 4.068 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.123 7.493 4.634 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.551 7.394 3.623 1.00 0.00 H new ATOM 0 HG CYS A 24 9.160 6.702 6.033 1.00 0.00 H new ATOM 375 N GLY A 25 6.610 9.230 7.209 1.00 0.00 N ATOM 376 CA GLY A 25 5.673 9.708 8.209 1.00 0.00 C ATOM 377 C GLY A 25 4.985 8.576 8.947 1.00 0.00 C ATOM 378 O GLY A 25 3.835 8.706 9.364 1.00 0.00 O ATOM 0 H GLY A 25 7.321 8.588 7.560 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.201 10.337 8.926 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.921 10.334 7.728 1.00 0.00 H new ATOM 382 N LYS A 26 5.691 7.462 9.107 1.00 0.00 N ATOM 383 CA LYS A 26 5.142 6.301 9.798 1.00 0.00 C ATOM 384 C LYS A 26 5.676 6.215 11.224 1.00 0.00 C ATOM 385 O LYS A 26 6.677 6.847 11.562 1.00 0.00 O ATOM 386 CB LYS A 26 5.483 5.019 9.036 1.00 0.00 C ATOM 387 CG LYS A 26 4.446 3.921 9.198 1.00 0.00 C ATOM 388 CD LYS A 26 4.825 2.676 8.414 1.00 0.00 C ATOM 389 CE LYS A 26 3.605 1.825 8.094 1.00 0.00 C ATOM 390 NZ LYS A 26 2.899 2.305 6.874 1.00 0.00 N ATOM 0 H LYS A 26 6.645 7.338 8.767 1.00 0.00 H new ATOM 0 HA LYS A 26 4.059 6.413 9.840 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.589 5.253 7.977 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.449 4.648 9.379 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.343 3.670 10.254 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.475 4.283 8.860 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.321 2.965 7.488 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.540 2.087 8.988 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.912 0.789 7.952 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.919 1.841 8.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.074 1.699 6.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.584 3.285 7.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 3.546 2.266 6.061 1.00 0.00 H new ATOM 404 N SER A 27 5.003 5.428 12.057 1.00 0.00 N ATOM 405 CA SER A 27 5.409 5.261 13.448 1.00 0.00 C ATOM 406 C SER A 27 5.451 3.784 13.828 1.00 0.00 C ATOM 407 O SER A 27 4.622 2.992 13.379 1.00 0.00 O ATOM 408 CB SER A 27 4.451 6.011 14.375 1.00 0.00 C ATOM 409 OG SER A 27 3.191 5.365 14.437 1.00 0.00 O ATOM 0 H SER A 27 4.174 4.896 11.793 1.00 0.00 H new ATOM 0 HA SER A 27 6.411 5.676 13.560 1.00 0.00 H new ATOM 0 HB2 SER A 27 4.881 6.073 15.375 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.322 7.033 14.020 1.00 0.00 H new ATOM 0 HG SER A 27 2.597 5.863 15.037 1.00 0.00 H new ATOM 415 N PHE A 28 6.422 3.420 14.659 1.00 0.00 N ATOM 416 CA PHE A 28 6.574 2.039 15.100 1.00 0.00 C ATOM 417 C PHE A 28 6.765 1.968 16.612 1.00 0.00 C ATOM 418 O PHE A 28 6.983 2.986 17.269 1.00 0.00 O ATOM 419 CB PHE A 28 7.763 1.383 14.393 1.00 0.00 C ATOM 420 CG PHE A 28 7.697 1.479 12.896 1.00 0.00 C ATOM 421 CD1 PHE A 28 7.957 2.679 12.253 1.00 0.00 C ATOM 422 CD2 PHE A 28 7.376 0.369 12.131 1.00 0.00 C ATOM 423 CE1 PHE A 28 7.898 2.770 10.875 1.00 0.00 C ATOM 424 CE2 PHE A 28 7.316 0.455 10.753 1.00 0.00 C ATOM 425 CZ PHE A 28 7.576 1.657 10.124 1.00 0.00 C ATOM 0 H PHE A 28 7.116 4.063 15.041 1.00 0.00 H new ATOM 0 HA PHE A 28 5.663 1.499 14.841 1.00 0.00 H new ATOM 0 HB2 PHE A 28 8.685 1.851 14.739 1.00 0.00 H new ATOM 0 HB3 PHE A 28 7.812 0.333 14.680 1.00 0.00 H new ATOM 0 HD1 PHE A 28 8.209 3.553 12.835 1.00 0.00 H new ATOM 0 HD2 PHE A 28 7.171 -0.573 12.617 1.00 0.00 H new ATOM 0 HE1 PHE A 28 8.104 3.711 10.386 1.00 0.00 H new ATOM 0 HE2 PHE A 28 7.066 -0.418 10.168 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.528 1.726 9.047 1.00 0.00 H new ATOM 435 N SER A 29 6.680 0.759 17.157 1.00 0.00 N ATOM 436 CA SER A 29 6.838 0.555 18.592 1.00 0.00 C ATOM 437 C SER A 29 8.250 0.078 18.921 1.00 0.00 C ATOM 438 O SER A 29 8.834 0.478 19.929 1.00 0.00 O ATOM 439 CB SER A 29 5.813 -0.461 19.101 1.00 0.00 C ATOM 440 OG SER A 29 4.494 -0.060 18.777 1.00 0.00 O ATOM 0 H SER A 29 6.503 -0.094 16.627 1.00 0.00 H new ATOM 0 HA SER A 29 6.670 1.510 19.090 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.017 -1.438 18.664 1.00 0.00 H new ATOM 0 HB3 SER A 29 5.909 -0.569 20.181 1.00 0.00 H new ATOM 0 HG SER A 29 3.858 -0.726 19.111 1.00 0.00 H new ATOM 446 N HIS A 30 8.793 -0.780 18.063 1.00 0.00 N ATOM 447 CA HIS A 30 10.136 -1.311 18.260 1.00 0.00 C ATOM 448 C HIS A 30 11.098 -0.761 17.211 1.00 0.00 C ATOM 449 O HIS A 30 10.978 -1.065 16.025 1.00 0.00 O ATOM 450 CB HIS A 30 10.117 -2.839 18.199 1.00 0.00 C ATOM 451 CG HIS A 30 11.104 -3.488 19.120 1.00 0.00 C ATOM 452 ND1 HIS A 30 12.010 -4.440 18.702 1.00 0.00 N ATOM 453 CD2 HIS A 30 11.326 -3.315 20.444 1.00 0.00 C ATOM 454 CE1 HIS A 30 12.745 -4.826 19.730 1.00 0.00 C ATOM 455 NE2 HIS A 30 12.350 -4.158 20.799 1.00 0.00 N ATOM 0 H HIS A 30 8.323 -1.122 17.225 1.00 0.00 H new ATOM 0 HA HIS A 30 10.482 -0.998 19.245 1.00 0.00 H new ATOM 0 HB2 HIS A 30 9.116 -3.192 18.446 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.323 -3.156 17.177 1.00 0.00 H new ATOM 0 HD2 HIS A 30 10.796 -2.640 21.099 1.00 0.00 H new ATOM 0 HE1 HIS A 30 13.534 -5.562 19.701 1.00 0.00 H new ATOM 0 HE2 HIS A 30 12.742 -4.253 21.736 1.00 0.00 H new ATOM 463 N SER A 31 12.051 0.052 17.658 1.00 0.00 N ATOM 464 CA SER A 31 13.030 0.649 16.757 1.00 0.00 C ATOM 465 C SER A 31 13.479 -0.356 15.700 1.00 0.00 C ATOM 466 O SER A 31 13.539 -0.038 14.512 1.00 0.00 O ATOM 467 CB SER A 31 14.241 1.150 17.546 1.00 0.00 C ATOM 468 OG SER A 31 14.867 0.090 18.249 1.00 0.00 O ATOM 0 H SER A 31 12.166 0.312 18.638 1.00 0.00 H new ATOM 0 HA SER A 31 12.558 1.493 16.254 1.00 0.00 H new ATOM 0 HB2 SER A 31 14.957 1.612 16.865 1.00 0.00 H new ATOM 0 HB3 SER A 31 13.927 1.921 18.249 1.00 0.00 H new ATOM 0 HG SER A 31 15.639 0.436 18.744 1.00 0.00 H new ATOM 474 N SER A 32 13.793 -1.570 16.141 1.00 0.00 N ATOM 475 CA SER A 32 14.240 -2.621 15.234 1.00 0.00 C ATOM 476 C SER A 32 13.370 -2.664 13.982 1.00 0.00 C ATOM 477 O SER A 32 13.875 -2.780 12.865 1.00 0.00 O ATOM 478 CB SER A 32 14.208 -3.978 15.938 1.00 0.00 C ATOM 479 OG SER A 32 15.399 -4.200 16.673 1.00 0.00 O ATOM 0 H SER A 32 13.746 -1.850 17.121 1.00 0.00 H new ATOM 0 HA SER A 32 15.264 -2.398 14.936 1.00 0.00 H new ATOM 0 HB2 SER A 32 13.350 -4.023 16.608 1.00 0.00 H new ATOM 0 HB3 SER A 32 14.079 -4.771 15.201 1.00 0.00 H new ATOM 0 HG SER A 32 15.353 -5.073 17.115 1.00 0.00 H new ATOM 485 N ASP A 33 12.059 -2.569 14.176 1.00 0.00 N ATOM 486 CA ASP A 33 11.117 -2.596 13.063 1.00 0.00 C ATOM 487 C ASP A 33 11.381 -1.442 12.100 1.00 0.00 C ATOM 488 O ASP A 33 11.747 -1.656 10.944 1.00 0.00 O ATOM 489 CB ASP A 33 9.680 -2.525 13.581 1.00 0.00 C ATOM 490 CG ASP A 33 9.205 -3.846 14.154 1.00 0.00 C ATOM 491 OD1 ASP A 33 9.884 -4.380 15.057 1.00 0.00 O ATOM 492 OD2 ASP A 33 8.155 -4.346 13.699 1.00 0.00 O ATOM 0 H ASP A 33 11.624 -2.473 15.094 1.00 0.00 H new ATOM 0 HA ASP A 33 11.255 -3.534 12.525 1.00 0.00 H new ATOM 0 HB2 ASP A 33 9.611 -1.754 14.348 1.00 0.00 H new ATOM 0 HB3 ASP A 33 9.018 -2.226 12.768 1.00 0.00 H new ATOM 497 N LEU A 34 11.191 -0.220 12.583 1.00 0.00 N ATOM 498 CA LEU A 34 11.407 0.969 11.765 1.00 0.00 C ATOM 499 C LEU A 34 12.558 0.754 10.787 1.00 0.00 C ATOM 500 O LEU A 34 12.498 1.190 9.637 1.00 0.00 O ATOM 501 CB LEU A 34 11.698 2.179 12.655 1.00 0.00 C ATOM 502 CG LEU A 34 12.208 3.430 11.940 1.00 0.00 C ATOM 503 CD1 LEU A 34 11.128 4.008 11.038 1.00 0.00 C ATOM 504 CD2 LEU A 34 12.674 4.469 12.950 1.00 0.00 C ATOM 0 H LEU A 34 10.888 -0.026 13.537 1.00 0.00 H new ATOM 0 HA LEU A 34 10.498 1.157 11.193 1.00 0.00 H new ATOM 0 HB2 LEU A 34 10.785 2.438 13.192 1.00 0.00 H new ATOM 0 HB3 LEU A 34 12.435 1.886 13.403 1.00 0.00 H new ATOM 0 HG LEU A 34 13.058 3.148 11.319 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.510 4.898 10.538 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.842 3.267 10.292 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.257 4.274 11.637 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.034 5.353 12.423 1.00 0.00 H new ATOM 0 HD22 LEU A 34 11.842 4.746 13.597 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.481 4.053 13.554 1.00 0.00 H new ATOM 516 N SER A 35 13.604 0.079 11.251 1.00 0.00 N ATOM 517 CA SER A 35 14.770 -0.192 10.418 1.00 0.00 C ATOM 518 C SER A 35 14.390 -1.050 9.215 1.00 0.00 C ATOM 519 O SER A 35 14.621 -0.668 8.067 1.00 0.00 O ATOM 520 CB SER A 35 15.856 -0.894 11.236 1.00 0.00 C ATOM 521 OG SER A 35 16.290 -0.080 12.312 1.00 0.00 O ATOM 0 H SER A 35 13.668 -0.291 12.200 1.00 0.00 H new ATOM 0 HA SER A 35 15.156 0.761 10.056 1.00 0.00 H new ATOM 0 HB2 SER A 35 15.472 -1.838 11.622 1.00 0.00 H new ATOM 0 HB3 SER A 35 16.703 -1.134 10.593 1.00 0.00 H new ATOM 0 HG SER A 35 16.983 -0.552 12.820 1.00 0.00 H new ATOM 527 N LYS A 36 13.806 -2.212 9.485 1.00 0.00 N ATOM 528 CA LYS A 36 13.391 -3.125 8.427 1.00 0.00 C ATOM 529 C LYS A 36 12.410 -2.447 7.476 1.00 0.00 C ATOM 530 O LYS A 36 12.425 -2.697 6.270 1.00 0.00 O ATOM 531 CB LYS A 36 12.751 -4.379 9.028 1.00 0.00 C ATOM 532 CG LYS A 36 11.272 -4.220 9.333 1.00 0.00 C ATOM 533 CD LYS A 36 10.859 -5.046 10.540 1.00 0.00 C ATOM 534 CE LYS A 36 10.435 -6.449 10.136 1.00 0.00 C ATOM 535 NZ LYS A 36 11.490 -7.141 9.344 1.00 0.00 N ATOM 0 H LYS A 36 13.609 -2.544 10.429 1.00 0.00 H new ATOM 0 HA LYS A 36 14.278 -3.412 7.862 1.00 0.00 H new ATOM 0 HB2 LYS A 36 12.883 -5.211 8.337 1.00 0.00 H new ATOM 0 HB3 LYS A 36 13.277 -4.641 9.946 1.00 0.00 H new ATOM 0 HG2 LYS A 36 11.048 -3.169 9.517 1.00 0.00 H new ATOM 0 HG3 LYS A 36 10.686 -4.524 8.466 1.00 0.00 H new ATOM 0 HD2 LYS A 36 11.689 -5.104 11.244 1.00 0.00 H new ATOM 0 HD3 LYS A 36 10.037 -4.551 11.057 1.00 0.00 H new ATOM 0 HE2 LYS A 36 10.210 -7.032 11.029 1.00 0.00 H new ATOM 0 HE3 LYS A 36 9.517 -6.397 9.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 11.330 -8.168 9.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 11.453 -6.815 8.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 12.424 -6.924 9.746 1.00 0.00 H new ATOM 549 N HIS A 37 11.559 -1.586 8.026 1.00 0.00 N ATOM 550 CA HIS A 37 10.572 -0.870 7.225 1.00 0.00 C ATOM 551 C HIS A 37 11.252 -0.041 6.139 1.00 0.00 C ATOM 552 O HIS A 37 11.025 -0.256 4.948 1.00 0.00 O ATOM 553 CB HIS A 37 9.722 0.035 8.117 1.00 0.00 C ATOM 554 CG HIS A 37 9.229 1.268 7.423 1.00 0.00 C ATOM 555 ND1 HIS A 37 8.136 1.273 6.583 1.00 0.00 N ATOM 556 CD2 HIS A 37 9.688 2.541 7.449 1.00 0.00 C ATOM 557 CE1 HIS A 37 7.943 2.496 6.122 1.00 0.00 C ATOM 558 NE2 HIS A 37 8.872 3.284 6.632 1.00 0.00 N ATOM 0 H HIS A 37 11.533 -1.367 9.022 1.00 0.00 H new ATOM 0 HA HIS A 37 9.926 -1.605 6.745 1.00 0.00 H new ATOM 0 HB2 HIS A 37 8.867 -0.531 8.485 1.00 0.00 H new ATOM 0 HB3 HIS A 37 10.309 0.328 8.988 1.00 0.00 H new ATOM 0 HD2 HIS A 37 10.538 2.905 8.008 1.00 0.00 H new ATOM 0 HE1 HIS A 37 7.159 2.800 5.444 1.00 0.00 H new ATOM 0 HE2 HIS A 37 8.968 4.283 6.449 1.00 0.00 H new ATOM 566 N ARG A 38 12.085 0.906 6.558 1.00 0.00 N ATOM 567 CA ARG A 38 12.795 1.768 5.622 1.00 0.00 C ATOM 568 C ARG A 38 13.082 1.032 4.316 1.00 0.00 C ATOM 569 O ARG A 38 12.868 1.569 3.229 1.00 0.00 O ATOM 570 CB ARG A 38 14.104 2.261 6.241 1.00 0.00 C ATOM 571 CG ARG A 38 13.968 3.581 6.982 1.00 0.00 C ATOM 572 CD ARG A 38 13.586 3.365 8.438 1.00 0.00 C ATOM 573 NE ARG A 38 13.984 4.489 9.281 1.00 0.00 N ATOM 574 CZ ARG A 38 15.202 4.626 9.795 1.00 0.00 C ATOM 575 NH1 ARG A 38 16.134 3.715 9.553 1.00 0.00 N ATOM 576 NH2 ARG A 38 15.488 5.677 10.553 1.00 0.00 N ATOM 0 H ARG A 38 12.285 1.095 7.540 1.00 0.00 H new ATOM 0 HA ARG A 38 12.159 2.626 5.403 1.00 0.00 H new ATOM 0 HB2 ARG A 38 14.478 1.504 6.930 1.00 0.00 H new ATOM 0 HB3 ARG A 38 14.850 2.371 5.454 1.00 0.00 H new ATOM 0 HG2 ARG A 38 14.909 4.128 6.929 1.00 0.00 H new ATOM 0 HG3 ARG A 38 13.213 4.197 6.494 1.00 0.00 H new ATOM 0 HD2 ARG A 38 12.508 3.220 8.512 1.00 0.00 H new ATOM 0 HD3 ARG A 38 14.056 2.453 8.805 1.00 0.00 H new ATOM 0 HE ARG A 38 13.290 5.208 9.486 1.00 0.00 H new ATOM 0 HH11 ARG A 38 15.917 2.906 8.971 1.00 0.00 H new ATOM 0 HH12 ARG A 38 17.068 3.823 9.949 1.00 0.00 H new ATOM 0 HH21 ARG A 38 14.773 6.380 10.741 1.00 0.00 H new ATOM 0 HH22 ARG A 38 16.423 5.782 10.947 1.00 0.00 H new ATOM 590 N ARG A 39 13.570 -0.199 4.432 1.00 0.00 N ATOM 591 CA ARG A 39 13.888 -1.008 3.262 1.00 0.00 C ATOM 592 C ARG A 39 12.834 -0.829 2.174 1.00 0.00 C ATOM 593 O ARG A 39 13.158 -0.551 1.019 1.00 0.00 O ATOM 594 CB ARG A 39 13.992 -2.484 3.649 1.00 0.00 C ATOM 595 CG ARG A 39 15.173 -2.796 4.553 1.00 0.00 C ATOM 596 CD ARG A 39 15.479 -4.285 4.577 1.00 0.00 C ATOM 597 NE ARG A 39 16.870 -4.552 4.932 1.00 0.00 N ATOM 598 CZ ARG A 39 17.462 -5.728 4.753 1.00 0.00 C ATOM 599 NH1 ARG A 39 16.787 -6.740 4.226 1.00 0.00 N ATOM 600 NH2 ARG A 39 18.731 -5.893 5.102 1.00 0.00 N ATOM 0 H ARG A 39 13.754 -0.658 5.324 1.00 0.00 H new ATOM 0 HA ARG A 39 14.849 -0.674 2.871 1.00 0.00 H new ATOM 0 HB2 ARG A 39 13.072 -2.785 4.151 1.00 0.00 H new ATOM 0 HB3 ARG A 39 14.071 -3.084 2.742 1.00 0.00 H new ATOM 0 HG2 ARG A 39 16.051 -2.249 4.209 1.00 0.00 H new ATOM 0 HG3 ARG A 39 14.959 -2.451 5.565 1.00 0.00 H new ATOM 0 HD2 ARG A 39 14.821 -4.779 5.292 1.00 0.00 H new ATOM 0 HD3 ARG A 39 15.266 -4.715 3.598 1.00 0.00 H new ATOM 0 HE ARG A 39 17.417 -3.794 5.340 1.00 0.00 H new ATOM 0 HH11 ARG A 39 15.811 -6.617 3.957 1.00 0.00 H new ATOM 0 HH12 ARG A 39 17.244 -7.642 4.090 1.00 0.00 H new ATOM 0 HH21 ARG A 39 19.253 -5.117 5.508 1.00 0.00 H new ATOM 0 HH22 ARG A 39 19.185 -6.796 4.964 1.00 0.00 H new ATOM 614 N THR A 40 11.569 -0.991 2.550 1.00 0.00 N ATOM 615 CA THR A 40 10.467 -0.849 1.607 1.00 0.00 C ATOM 616 C THR A 40 10.682 0.346 0.686 1.00 0.00 C ATOM 617 O THR A 40 10.381 0.286 -0.507 1.00 0.00 O ATOM 618 CB THR A 40 9.120 -0.684 2.337 1.00 0.00 C ATOM 619 OG1 THR A 40 8.046 -0.687 1.390 1.00 0.00 O ATOM 620 CG2 THR A 40 9.094 0.610 3.137 1.00 0.00 C ATOM 0 H THR A 40 11.283 -1.221 3.502 1.00 0.00 H new ATOM 0 HA THR A 40 10.440 -1.762 1.013 1.00 0.00 H new ATOM 0 HB THR A 40 8.999 -1.521 3.025 1.00 0.00 H new ATOM 0 HG1 THR A 40 7.193 -0.583 1.862 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.134 0.705 3.644 1.00 0.00 H new ATOM 0 HG22 THR A 40 9.895 0.597 3.876 1.00 0.00 H new ATOM 0 HG23 THR A 40 9.235 1.456 2.465 1.00 0.00 H new ATOM 628 N HIS A 41 11.205 1.433 1.245 1.00 0.00 N ATOM 629 CA HIS A 41 11.462 2.643 0.473 1.00 0.00 C ATOM 630 C HIS A 41 12.065 2.302 -0.886 1.00 0.00 C ATOM 631 O HIS A 41 11.723 2.910 -1.901 1.00 0.00 O ATOM 632 CB HIS A 41 12.399 3.575 1.241 1.00 0.00 C ATOM 633 CG HIS A 41 11.738 4.281 2.384 1.00 0.00 C ATOM 634 ND1 HIS A 41 10.558 4.983 2.253 1.00 0.00 N ATOM 635 CD2 HIS A 41 12.097 4.391 3.684 1.00 0.00 C ATOM 636 CE1 HIS A 41 10.221 5.494 3.423 1.00 0.00 C ATOM 637 NE2 HIS A 41 11.138 5.149 4.309 1.00 0.00 N ATOM 0 H HIS A 41 11.459 1.500 2.231 1.00 0.00 H new ATOM 0 HA HIS A 41 10.511 3.150 0.312 1.00 0.00 H new ATOM 0 HB2 HIS A 41 13.242 2.997 1.620 1.00 0.00 H new ATOM 0 HB3 HIS A 41 12.805 4.316 0.553 1.00 0.00 H new ATOM 0 HD2 HIS A 41 12.975 3.962 4.144 1.00 0.00 H new ATOM 0 HE1 HIS A 41 9.344 6.093 3.622 1.00 0.00 H new ATOM 0 HE2 HIS A 41 11.134 5.404 5.297 1.00 0.00 H new ATOM 703 N PRO A 46 7.927 2.591 -11.074 1.00 0.00 N ATOM 704 CA PRO A 46 8.283 3.974 -11.406 1.00 0.00 C ATOM 705 C PRO A 46 7.505 4.988 -10.575 1.00 0.00 C ATOM 706 O PRO A 46 7.637 6.197 -10.769 1.00 0.00 O ATOM 707 CB PRO A 46 7.904 4.092 -12.885 1.00 0.00 C ATOM 708 CG PRO A 46 6.842 3.067 -13.087 1.00 0.00 C ATOM 709 CD PRO A 46 7.179 1.933 -12.158 1.00 0.00 C ATOM 0 HA PRO A 46 9.333 4.185 -11.202 1.00 0.00 H new ATOM 0 HB2 PRO A 46 7.540 5.092 -13.122 1.00 0.00 H new ATOM 0 HB3 PRO A 46 8.763 3.905 -13.530 1.00 0.00 H new ATOM 0 HG2 PRO A 46 5.857 3.476 -12.862 1.00 0.00 H new ATOM 0 HG3 PRO A 46 6.818 2.729 -14.123 1.00 0.00 H new ATOM 0 HD2 PRO A 46 6.282 1.439 -11.785 1.00 0.00 H new ATOM 0 HD3 PRO A 46 7.779 1.171 -12.655 1.00 0.00 H new ATOM 717 N TYR A 47 6.695 4.489 -9.648 1.00 0.00 N ATOM 718 CA TYR A 47 5.895 5.353 -8.787 1.00 0.00 C ATOM 719 C TYR A 47 5.625 4.684 -7.443 1.00 0.00 C ATOM 720 O TYR A 47 5.332 3.490 -7.377 1.00 0.00 O ATOM 721 CB TYR A 47 4.571 5.702 -9.470 1.00 0.00 C ATOM 722 CG TYR A 47 4.736 6.214 -10.883 1.00 0.00 C ATOM 723 CD1 TYR A 47 5.014 7.553 -11.131 1.00 0.00 C ATOM 724 CD2 TYR A 47 4.613 5.359 -11.971 1.00 0.00 C ATOM 725 CE1 TYR A 47 5.164 8.024 -12.420 1.00 0.00 C ATOM 726 CE2 TYR A 47 4.763 5.821 -13.264 1.00 0.00 C ATOM 727 CZ TYR A 47 5.038 7.155 -13.484 1.00 0.00 C ATOM 728 OH TYR A 47 5.188 7.621 -14.770 1.00 0.00 O ATOM 0 H TYR A 47 6.575 3.491 -9.473 1.00 0.00 H new ATOM 0 HA TYR A 47 6.459 6.269 -8.610 1.00 0.00 H new ATOM 0 HB2 TYR A 47 3.935 4.817 -9.485 1.00 0.00 H new ATOM 0 HB3 TYR A 47 4.054 6.456 -8.877 1.00 0.00 H new ATOM 0 HD1 TYR A 47 5.114 8.237 -10.301 1.00 0.00 H new ATOM 0 HD2 TYR A 47 4.396 4.314 -11.803 1.00 0.00 H new ATOM 0 HE1 TYR A 47 5.379 9.068 -12.595 1.00 0.00 H new ATOM 0 HE2 TYR A 47 4.666 5.142 -14.098 1.00 0.00 H new ATOM 0 HH TYR A 47 5.070 6.881 -15.402 1.00 0.00 H new ATOM 738 N LYS A 48 5.727 5.462 -6.371 1.00 0.00 N ATOM 739 CA LYS A 48 5.493 4.949 -5.027 1.00 0.00 C ATOM 740 C LYS A 48 5.043 6.064 -4.089 1.00 0.00 C ATOM 741 O LYS A 48 5.638 7.142 -4.059 1.00 0.00 O ATOM 742 CB LYS A 48 6.763 4.292 -4.482 1.00 0.00 C ATOM 743 CG LYS A 48 6.497 3.253 -3.406 1.00 0.00 C ATOM 744 CD LYS A 48 7.660 3.145 -2.434 1.00 0.00 C ATOM 745 CE LYS A 48 7.271 2.375 -1.182 1.00 0.00 C ATOM 746 NZ LYS A 48 8.176 2.680 -0.039 1.00 0.00 N ATOM 0 H LYS A 48 5.971 6.452 -6.407 1.00 0.00 H new ATOM 0 HA LYS A 48 4.700 4.203 -5.083 1.00 0.00 H new ATOM 0 HB2 LYS A 48 7.300 3.821 -5.305 1.00 0.00 H new ATOM 0 HB3 LYS A 48 7.416 5.064 -4.076 1.00 0.00 H new ATOM 0 HG2 LYS A 48 5.590 3.516 -2.862 1.00 0.00 H new ATOM 0 HG3 LYS A 48 6.320 2.283 -3.871 1.00 0.00 H new ATOM 0 HD2 LYS A 48 8.498 2.648 -2.922 1.00 0.00 H new ATOM 0 HD3 LYS A 48 7.998 4.144 -2.158 1.00 0.00 H new ATOM 0 HE2 LYS A 48 6.245 2.621 -0.908 1.00 0.00 H new ATOM 0 HE3 LYS A 48 7.297 1.305 -1.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 7.661 2.553 0.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 8.993 2.037 -0.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 8.507 3.663 -0.111 1.00 0.00 H new ATOM 760 N CYS A 49 3.989 5.799 -3.324 1.00 0.00 N ATOM 761 CA CYS A 49 3.459 6.779 -2.384 1.00 0.00 C ATOM 762 C CYS A 49 4.046 6.570 -0.991 1.00 0.00 C ATOM 763 O CYS A 49 3.634 5.667 -0.262 1.00 0.00 O ATOM 764 CB CYS A 49 1.933 6.687 -2.326 1.00 0.00 C ATOM 765 SG CYS A 49 1.149 7.976 -1.305 1.00 0.00 S ATOM 0 H CYS A 49 3.485 4.912 -3.337 1.00 0.00 H new ATOM 0 HA CYS A 49 3.744 7.772 -2.733 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.537 6.750 -3.340 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.653 5.709 -1.935 1.00 0.00 H new ATOM 0 HG CYS A 49 -0.143 7.907 -1.435 1.00 0.00 H new ATOM 770 N ASP A 50 5.009 7.409 -0.629 1.00 0.00 N ATOM 771 CA ASP A 50 5.652 7.318 0.677 1.00 0.00 C ATOM 772 C ASP A 50 4.616 7.359 1.797 1.00 0.00 C ATOM 773 O ASP A 50 4.675 6.569 2.738 1.00 0.00 O ATOM 774 CB ASP A 50 6.658 8.456 0.854 1.00 0.00 C ATOM 775 CG ASP A 50 7.678 8.507 -0.267 1.00 0.00 C ATOM 776 OD1 ASP A 50 8.190 7.435 -0.652 1.00 0.00 O ATOM 777 OD2 ASP A 50 7.962 9.619 -0.759 1.00 0.00 O ATOM 0 H ASP A 50 5.362 8.160 -1.221 1.00 0.00 H new ATOM 0 HA ASP A 50 6.180 6.366 0.729 1.00 0.00 H new ATOM 0 HB2 ASP A 50 6.124 9.405 0.899 1.00 0.00 H new ATOM 0 HB3 ASP A 50 7.175 8.335 1.806 1.00 0.00 H new ATOM 782 N GLU A 51 3.670 8.286 1.687 1.00 0.00 N ATOM 783 CA GLU A 51 2.623 8.430 2.691 1.00 0.00 C ATOM 784 C GLU A 51 2.166 7.067 3.201 1.00 0.00 C ATOM 785 O GLU A 51 2.309 6.753 4.384 1.00 0.00 O ATOM 786 CB GLU A 51 1.431 9.196 2.112 1.00 0.00 C ATOM 787 CG GLU A 51 1.771 10.609 1.671 1.00 0.00 C ATOM 788 CD GLU A 51 2.269 11.472 2.814 1.00 0.00 C ATOM 789 OE1 GLU A 51 1.658 11.425 3.902 1.00 0.00 O ATOM 790 OE2 GLU A 51 3.269 12.195 2.620 1.00 0.00 O ATOM 0 H GLU A 51 3.607 8.948 0.913 1.00 0.00 H new ATOM 0 HA GLU A 51 3.035 8.993 3.529 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.035 8.644 1.260 1.00 0.00 H new ATOM 0 HB3 GLU A 51 0.639 9.239 2.860 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.532 10.569 0.892 1.00 0.00 H new ATOM 0 HG3 GLU A 51 0.888 11.071 1.230 1.00 0.00 H new ATOM 797 N CYS A 52 1.615 6.259 2.301 1.00 0.00 N ATOM 798 CA CYS A 52 1.136 4.929 2.658 1.00 0.00 C ATOM 799 C CYS A 52 2.236 3.887 2.474 1.00 0.00 C ATOM 800 O CYS A 52 2.539 3.122 3.388 1.00 0.00 O ATOM 801 CB CYS A 52 -0.080 4.558 1.808 1.00 0.00 C ATOM 802 SG CYS A 52 0.126 4.891 0.029 1.00 0.00 S ATOM 0 H CYS A 52 1.489 6.502 1.319 1.00 0.00 H new ATOM 0 HA CYS A 52 0.846 4.944 3.709 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -0.296 3.499 1.946 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -0.946 5.110 2.172 1.00 0.00 H new ATOM 0 HG CYS A 52 0.387 6.152 -0.149 1.00 0.00 H new ATOM 807 N GLY A 53 2.830 3.865 1.284 1.00 0.00 N ATOM 808 CA GLY A 53 3.889 2.914 1.002 1.00 0.00 C ATOM 809 C GLY A 53 3.501 1.915 -0.069 1.00 0.00 C ATOM 810 O GLY A 53 3.960 0.772 -0.060 1.00 0.00 O ATOM 0 H GLY A 53 2.597 4.488 0.511 1.00 0.00 H new ATOM 0 HA2 GLY A 53 4.782 3.453 0.685 1.00 0.00 H new ATOM 0 HA3 GLY A 53 4.146 2.380 1.917 1.00 0.00 H new ATOM 814 N LYS A 54 2.650 2.343 -0.995 1.00 0.00 N ATOM 815 CA LYS A 54 2.198 1.478 -2.079 1.00 0.00 C ATOM 816 C LYS A 54 2.803 1.913 -3.410 1.00 0.00 C ATOM 817 O LYS A 54 3.048 3.098 -3.634 1.00 0.00 O ATOM 818 CB LYS A 54 0.670 1.497 -2.170 1.00 0.00 C ATOM 819 CG LYS A 54 0.108 0.485 -3.154 1.00 0.00 C ATOM 820 CD LYS A 54 -1.314 0.088 -2.793 1.00 0.00 C ATOM 821 CE LYS A 54 -1.713 -1.221 -3.458 1.00 0.00 C ATOM 822 NZ LYS A 54 -3.182 -1.455 -3.385 1.00 0.00 N ATOM 0 H LYS A 54 2.259 3.285 -1.017 1.00 0.00 H new ATOM 0 HA LYS A 54 2.531 0.463 -1.864 1.00 0.00 H new ATOM 0 HB2 LYS A 54 0.253 1.301 -1.182 1.00 0.00 H new ATOM 0 HB3 LYS A 54 0.344 2.495 -2.462 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.125 0.905 -4.160 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.742 -0.402 -3.168 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -1.402 -0.011 -1.711 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -2.002 0.877 -3.098 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -1.399 -1.209 -4.502 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -1.189 -2.047 -2.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -3.413 -2.357 -3.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -3.479 -1.492 -2.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -3.681 -0.680 -3.866 1.00 0.00 H new ATOM 836 N ALA A 55 3.039 0.946 -4.291 1.00 0.00 N ATOM 837 CA ALA A 55 3.611 1.230 -5.601 1.00 0.00 C ATOM 838 C ALA A 55 2.558 1.113 -6.698 1.00 0.00 C ATOM 839 O ALA A 55 1.644 0.293 -6.610 1.00 0.00 O ATOM 840 CB ALA A 55 4.775 0.291 -5.883 1.00 0.00 C ATOM 0 H ALA A 55 2.843 -0.040 -4.121 1.00 0.00 H new ATOM 0 HA ALA A 55 3.978 2.256 -5.594 1.00 0.00 H new ATOM 0 HB1 ALA A 55 5.193 0.514 -6.865 1.00 0.00 H new ATOM 0 HB2 ALA A 55 5.544 0.426 -5.122 1.00 0.00 H new ATOM 0 HB3 ALA A 55 4.423 -0.740 -5.864 1.00 0.00 H new ATOM 846 N PHE A 56 2.691 1.939 -7.730 1.00 0.00 N ATOM 847 CA PHE A 56 1.749 1.930 -8.843 1.00 0.00 C ATOM 848 C PHE A 56 2.485 1.951 -10.179 1.00 0.00 C ATOM 849 O PHE A 56 2.946 3.000 -10.629 1.00 0.00 O ATOM 850 CB PHE A 56 0.804 3.130 -8.750 1.00 0.00 C ATOM 851 CG PHE A 56 0.130 3.260 -7.414 1.00 0.00 C ATOM 852 CD1 PHE A 56 0.826 3.741 -6.316 1.00 0.00 C ATOM 853 CD2 PHE A 56 -1.199 2.902 -7.255 1.00 0.00 C ATOM 854 CE1 PHE A 56 0.208 3.860 -5.085 1.00 0.00 C ATOM 855 CE2 PHE A 56 -1.822 3.020 -6.027 1.00 0.00 C ATOM 856 CZ PHE A 56 -1.118 3.501 -4.941 1.00 0.00 C ATOM 0 H PHE A 56 3.442 2.623 -7.819 1.00 0.00 H new ATOM 0 HA PHE A 56 1.165 1.011 -8.784 1.00 0.00 H new ATOM 0 HB2 PHE A 56 1.366 4.041 -8.955 1.00 0.00 H new ATOM 0 HB3 PHE A 56 0.043 3.044 -9.525 1.00 0.00 H new ATOM 0 HD1 PHE A 56 1.862 4.026 -6.423 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -1.755 2.526 -8.101 1.00 0.00 H new ATOM 0 HE1 PHE A 56 0.762 4.233 -4.236 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -2.858 2.736 -5.917 1.00 0.00 H new ATOM 0 HZ PHE A 56 -1.603 3.596 -3.981 1.00 0.00 H new ATOM 866 N ILE A 57 2.593 0.785 -10.807 1.00 0.00 N ATOM 867 CA ILE A 57 3.273 0.669 -12.091 1.00 0.00 C ATOM 868 C ILE A 57 3.001 1.886 -12.968 1.00 0.00 C ATOM 869 O ILE A 57 3.922 2.469 -13.539 1.00 0.00 O ATOM 870 CB ILE A 57 2.838 -0.601 -12.846 1.00 0.00 C ATOM 871 CG1 ILE A 57 3.104 -1.844 -11.993 1.00 0.00 C ATOM 872 CG2 ILE A 57 3.565 -0.700 -14.178 1.00 0.00 C ATOM 873 CD1 ILE A 57 1.941 -2.229 -11.107 1.00 0.00 C ATOM 0 H ILE A 57 2.218 -0.093 -10.447 1.00 0.00 H new ATOM 0 HA ILE A 57 4.340 0.608 -11.879 1.00 0.00 H new ATOM 0 HB ILE A 57 1.768 -0.541 -13.043 1.00 0.00 H new ATOM 0 HG12 ILE A 57 3.343 -2.681 -12.649 1.00 0.00 H new ATOM 0 HG13 ILE A 57 3.981 -1.667 -11.371 1.00 0.00 H new ATOM 0 HG21 ILE A 57 3.247 -1.603 -14.700 1.00 0.00 H new ATOM 0 HG22 ILE A 57 3.330 0.173 -14.787 1.00 0.00 H new ATOM 0 HG23 ILE A 57 4.640 -0.741 -14.003 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.200 -3.118 -10.532 1.00 0.00 H new ATOM 0 HD12 ILE A 57 1.716 -1.409 -10.426 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.067 -2.439 -11.724 1.00 0.00 H new ATOM 885 N GLN A 58 1.731 2.265 -13.069 1.00 0.00 N ATOM 886 CA GLN A 58 1.339 3.414 -13.876 1.00 0.00 C ATOM 887 C GLN A 58 1.400 4.700 -13.059 1.00 0.00 C ATOM 888 O GLN A 58 1.577 4.665 -11.841 1.00 0.00 O ATOM 889 CB GLN A 58 -0.072 3.215 -14.432 1.00 0.00 C ATOM 890 CG GLN A 58 -0.297 3.889 -15.776 1.00 0.00 C ATOM 891 CD GLN A 58 -1.489 3.322 -16.521 1.00 0.00 C ATOM 892 OE1 GLN A 58 -1.606 2.108 -16.697 1.00 0.00 O ATOM 893 NE2 GLN A 58 -2.383 4.198 -16.965 1.00 0.00 N ATOM 0 H GLN A 58 0.956 1.793 -12.602 1.00 0.00 H new ATOM 0 HA GLN A 58 2.040 3.500 -14.706 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -0.266 2.147 -14.533 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -0.794 3.604 -13.714 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -0.445 4.958 -15.622 1.00 0.00 H new ATOM 0 HG3 GLN A 58 0.597 3.776 -16.389 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -2.247 5.195 -16.797 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -3.206 3.874 -17.474 1.00 0.00 H new ATOM 902 N ARG A 59 1.251 5.834 -13.736 1.00 0.00 N ATOM 903 CA ARG A 59 1.291 7.131 -13.072 1.00 0.00 C ATOM 904 C ARG A 59 -0.098 7.537 -12.589 1.00 0.00 C ATOM 905 O ARG A 59 -0.287 7.867 -11.418 1.00 0.00 O ATOM 906 CB ARG A 59 1.845 8.196 -14.020 1.00 0.00 C ATOM 907 CG ARG A 59 1.713 9.614 -13.488 1.00 0.00 C ATOM 908 CD ARG A 59 2.779 10.529 -14.070 1.00 0.00 C ATOM 909 NE ARG A 59 2.385 11.934 -14.013 1.00 0.00 N ATOM 910 CZ ARG A 59 3.251 12.941 -14.015 1.00 0.00 C ATOM 911 NH1 ARG A 59 4.553 12.699 -14.072 1.00 0.00 N ATOM 912 NH2 ARG A 59 2.815 14.193 -13.962 1.00 0.00 N ATOM 0 H ARG A 59 1.101 5.881 -14.744 1.00 0.00 H new ATOM 0 HA ARG A 59 1.948 7.048 -12.206 1.00 0.00 H new ATOM 0 HB2 ARG A 59 2.897 7.986 -14.213 1.00 0.00 H new ATOM 0 HB3 ARG A 59 1.325 8.126 -14.975 1.00 0.00 H new ATOM 0 HG2 ARG A 59 0.725 10.004 -13.731 1.00 0.00 H new ATOM 0 HG3 ARG A 59 1.794 9.605 -12.401 1.00 0.00 H new ATOM 0 HD2 ARG A 59 3.712 10.392 -13.524 1.00 0.00 H new ATOM 0 HD3 ARG A 59 2.972 10.248 -15.105 1.00 0.00 H new ATOM 0 HE ARG A 59 1.390 12.154 -13.969 1.00 0.00 H new ATOM 0 HH11 ARG A 59 4.892 11.738 -14.114 1.00 0.00 H new ATOM 0 HH12 ARG A 59 5.216 13.474 -14.073 1.00 0.00 H new ATOM 0 HH21 ARG A 59 1.814 14.383 -13.920 1.00 0.00 H new ATOM 0 HH22 ARG A 59 3.481 14.965 -13.964 1.00 0.00 H new ATOM 926 N SER A 60 -1.066 7.512 -13.499 1.00 0.00 N ATOM 927 CA SER A 60 -2.437 7.882 -13.167 1.00 0.00 C ATOM 928 C SER A 60 -2.905 7.160 -11.907 1.00 0.00 C ATOM 929 O SER A 60 -3.375 7.786 -10.957 1.00 0.00 O ATOM 930 CB SER A 60 -3.373 7.555 -14.333 1.00 0.00 C ATOM 931 OG SER A 60 -3.361 6.167 -14.622 1.00 0.00 O ATOM 0 H SER A 60 -0.927 7.239 -14.472 1.00 0.00 H new ATOM 0 HA SER A 60 -2.462 8.956 -12.980 1.00 0.00 H new ATOM 0 HB2 SER A 60 -4.387 7.870 -14.089 1.00 0.00 H new ATOM 0 HB3 SER A 60 -3.069 8.116 -15.216 1.00 0.00 H new ATOM 0 HG SER A 60 -3.968 5.983 -15.369 1.00 0.00 H new ATOM 937 N HIS A 61 -2.773 5.837 -11.907 1.00 0.00 N ATOM 938 CA HIS A 61 -3.181 5.028 -10.764 1.00 0.00 C ATOM 939 C HIS A 61 -2.848 5.734 -9.453 1.00 0.00 C ATOM 940 O HIS A 61 -3.590 5.631 -8.475 1.00 0.00 O ATOM 941 CB HIS A 61 -2.497 3.662 -10.809 1.00 0.00 C ATOM 942 CG HIS A 61 -2.647 2.960 -12.124 1.00 0.00 C ATOM 943 ND1 HIS A 61 -1.983 1.792 -12.434 1.00 0.00 N ATOM 944 CD2 HIS A 61 -3.393 3.266 -13.211 1.00 0.00 C ATOM 945 CE1 HIS A 61 -2.312 1.411 -13.655 1.00 0.00 C ATOM 946 NE2 HIS A 61 -3.167 2.289 -14.149 1.00 0.00 N ATOM 0 H HIS A 61 -2.387 5.303 -12.685 1.00 0.00 H new ATOM 0 HA HIS A 61 -4.261 4.887 -10.817 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -1.436 3.789 -10.593 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -2.910 3.032 -10.021 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -4.045 4.120 -13.320 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -1.945 0.532 -14.163 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -3.590 2.248 -15.076 1.00 0.00 H new ATOM 954 N LEU A 62 -1.729 6.449 -9.439 1.00 0.00 N ATOM 955 CA LEU A 62 -1.297 7.171 -8.247 1.00 0.00 C ATOM 956 C LEU A 62 -2.041 8.496 -8.114 1.00 0.00 C ATOM 957 O LEU A 62 -2.463 8.875 -7.022 1.00 0.00 O ATOM 958 CB LEU A 62 0.211 7.422 -8.298 1.00 0.00 C ATOM 959 CG LEU A 62 0.755 8.443 -7.298 1.00 0.00 C ATOM 960 CD1 LEU A 62 0.685 7.893 -5.882 1.00 0.00 C ATOM 961 CD2 LEU A 62 2.184 8.827 -7.652 1.00 0.00 C ATOM 0 H LEU A 62 -1.104 6.545 -10.239 1.00 0.00 H new ATOM 0 HA LEU A 62 -1.528 6.557 -7.376 1.00 0.00 H new ATOM 0 HB2 LEU A 62 0.723 6.474 -8.134 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.470 7.754 -9.303 1.00 0.00 H new ATOM 0 HG LEU A 62 0.136 9.338 -7.349 1.00 0.00 H new ATOM 0 HD11 LEU A 62 1.076 8.633 -5.184 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.351 7.669 -5.630 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.280 6.982 -5.816 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.555 9.554 -6.930 1.00 0.00 H new ATOM 0 HD22 LEU A 62 2.816 7.939 -7.630 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.207 9.263 -8.651 1.00 0.00 H new ATOM 973 N ILE A 63 -2.198 9.195 -9.233 1.00 0.00 N ATOM 974 CA ILE A 63 -2.894 10.476 -9.242 1.00 0.00 C ATOM 975 C ILE A 63 -4.196 10.400 -8.452 1.00 0.00 C ATOM 976 O ILE A 63 -4.507 11.289 -7.661 1.00 0.00 O ATOM 977 CB ILE A 63 -3.204 10.938 -10.678 1.00 0.00 C ATOM 978 CG1 ILE A 63 -1.913 11.053 -11.491 1.00 0.00 C ATOM 979 CG2 ILE A 63 -3.944 12.268 -10.658 1.00 0.00 C ATOM 980 CD1 ILE A 63 -0.943 12.076 -10.943 1.00 0.00 C ATOM 0 H ILE A 63 -1.853 8.896 -10.145 1.00 0.00 H new ATOM 0 HA ILE A 63 -2.228 11.200 -8.772 1.00 0.00 H new ATOM 0 HB ILE A 63 -3.844 10.195 -11.153 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -1.424 10.079 -11.520 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -2.163 11.315 -12.519 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -4.156 12.582 -11.680 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -4.880 12.155 -10.111 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -3.326 13.021 -10.168 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.051 12.104 -11.569 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -1.414 13.059 -10.939 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -0.664 11.804 -9.925 1.00 0.00 H new ATOM 992 N GLY A 64 -4.952 9.328 -8.670 1.00 0.00 N ATOM 993 CA GLY A 64 -6.211 9.154 -7.969 1.00 0.00 C ATOM 994 C GLY A 64 -6.018 8.837 -6.500 1.00 0.00 C ATOM 995 O GLY A 64 -6.592 9.499 -5.634 1.00 0.00 O ATOM 0 H GLY A 64 -4.715 8.578 -9.319 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -6.806 10.062 -8.066 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -6.777 8.350 -8.440 1.00 0.00 H new ATOM 999 N HIS A 65 -5.209 7.822 -6.216 1.00 0.00 N ATOM 1000 CA HIS A 65 -4.942 7.417 -4.840 1.00 0.00 C ATOM 1001 C HIS A 65 -4.607 8.628 -3.974 1.00 0.00 C ATOM 1002 O HIS A 65 -5.103 8.760 -2.855 1.00 0.00 O ATOM 1003 CB HIS A 65 -3.794 6.409 -4.796 1.00 0.00 C ATOM 1004 CG HIS A 65 -3.073 6.380 -3.483 1.00 0.00 C ATOM 1005 ND1 HIS A 65 -3.244 5.376 -2.553 1.00 0.00 N ATOM 1006 CD2 HIS A 65 -2.173 7.238 -2.948 1.00 0.00 C ATOM 1007 CE1 HIS A 65 -2.482 5.619 -1.502 1.00 0.00 C ATOM 1008 NE2 HIS A 65 -1.822 6.743 -1.716 1.00 0.00 N ATOM 0 H HIS A 65 -4.726 7.264 -6.921 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.842 6.947 -4.444 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -4.186 5.414 -5.008 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -3.082 6.646 -5.587 1.00 0.00 H new ATOM 0 HD1 HIS A 65 -3.862 4.572 -2.660 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -1.800 8.143 -3.405 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -2.411 5.003 -0.618 1.00 0.00 H new ATOM 1016 N HIS A 66 -3.761 9.508 -4.498 1.00 0.00 N ATOM 1017 CA HIS A 66 -3.359 10.708 -3.772 1.00 0.00 C ATOM 1018 C HIS A 66 -4.539 11.304 -3.012 1.00 0.00 C ATOM 1019 O HIS A 66 -4.363 11.941 -1.973 1.00 0.00 O ATOM 1020 CB HIS A 66 -2.783 11.745 -4.737 1.00 0.00 C ATOM 1021 CG HIS A 66 -1.302 11.625 -4.931 1.00 0.00 C ATOM 1022 ND1 HIS A 66 -0.279 11.792 -4.062 1.00 0.00 N flip ATOM 1023 CD2 HIS A 66 -0.726 11.297 -6.140 1.00 0.00 C flip ATOM 1024 CE1 HIS A 66 0.885 11.564 -4.754 1.00 0.00 C flip ATOM 1025 NE2 HIS A 66 0.588 11.267 -6.006 1.00 0.00 N flip ATOM 0 H HIS A 66 -3.340 9.413 -5.422 1.00 0.00 H new ATOM 0 HA HIS A 66 -2.591 10.426 -3.052 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -3.277 11.644 -5.703 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -3.013 12.743 -4.364 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -0.358 12.041 -3.076 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -1.265 11.096 -7.054 1.00 0.00 H new ATOM 0 HE1 HIS A 66 1.882 11.619 -4.341 1.00 0.00 H new ATOM 1033 N ARG A 67 -5.742 11.094 -3.537 1.00 0.00 N ATOM 1034 CA ARG A 67 -6.951 11.613 -2.909 1.00 0.00 C ATOM 1035 C ARG A 67 -7.473 10.644 -1.852 1.00 0.00 C ATOM 1036 O ARG A 67 -8.676 10.566 -1.605 1.00 0.00 O ATOM 1037 CB ARG A 67 -8.031 11.864 -3.963 1.00 0.00 C ATOM 1038 CG ARG A 67 -7.989 13.263 -4.556 1.00 0.00 C ATOM 1039 CD ARG A 67 -9.336 13.661 -5.140 1.00 0.00 C ATOM 1040 NE ARG A 67 -10.337 13.887 -4.102 1.00 0.00 N ATOM 1041 CZ ARG A 67 -11.437 14.608 -4.287 1.00 0.00 C ATOM 1042 NH1 ARG A 67 -11.676 15.170 -5.464 1.00 0.00 N ATOM 1043 NH2 ARG A 67 -12.302 14.768 -3.293 1.00 0.00 N ATOM 0 H ARG A 67 -5.905 10.568 -4.396 1.00 0.00 H new ATOM 0 HA ARG A 67 -6.702 12.556 -2.422 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -7.920 11.135 -4.766 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -9.010 11.698 -3.514 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -7.700 13.978 -3.785 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -7.227 13.307 -5.334 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -9.220 14.567 -5.735 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -9.684 12.879 -5.815 1.00 0.00 H new ATOM 0 HE ARG A 67 -10.183 13.468 -3.185 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -11.014 15.049 -6.231 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -12.522 15.723 -5.603 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -12.122 14.337 -2.386 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -13.146 15.322 -3.436 1.00 0.00 H new ATOM 1057 N VAL A 68 -6.558 9.907 -1.230 1.00 0.00 N ATOM 1058 CA VAL A 68 -6.925 8.943 -0.199 1.00 0.00 C ATOM 1059 C VAL A 68 -6.613 9.482 1.193 1.00 0.00 C ATOM 1060 O VAL A 68 -7.297 9.157 2.164 1.00 0.00 O ATOM 1061 CB VAL A 68 -6.191 7.604 -0.395 1.00 0.00 C ATOM 1062 CG1 VAL A 68 -4.720 7.742 -0.033 1.00 0.00 C ATOM 1063 CG2 VAL A 68 -6.851 6.509 0.429 1.00 0.00 C ATOM 0 H VAL A 68 -5.558 9.959 -1.422 1.00 0.00 H new ATOM 0 HA VAL A 68 -7.998 8.777 -0.289 1.00 0.00 H new ATOM 0 HB VAL A 68 -6.256 7.325 -1.447 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -4.218 6.785 -0.178 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -4.257 8.495 -0.671 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -4.629 8.045 1.010 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -6.319 5.570 0.278 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -6.819 6.779 1.485 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.888 6.393 0.115 1.00 0.00 H new