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 49 CYS SG : rot 110:sc= -0.311 USER MOD Set 1.2: A 52 CYS SG : rot -65:sc= -1.49 USER MOD Set 1.3: A 65 HIS : no HD1:sc= 0.285 K(o=-1.5,f=-7.4) USER MOD Set 2.1: A 21 CYS SG : rot 140:sc= -0.821 USER MOD Set 2.2: A 24 CYS SG : rot 170:sc= 0.194 USER MOD Set 2.3: A 37 HIS : no HD1:sc= -1.5 K(o=-2.5,f=-7.7) USER MOD Set 2.4: A 41 HIS :FLIP no HD1:sc= -0.325 F(o=-3.6,f=-2.5) USER MOD Set 2.5: A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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=0.000712 K(o=0.00071,f=-0.91) USER MOD Single : A 31 SER OG : rot 180:sc= -0.063 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 -101:sc= 1.17 USER MOD Single : A 47 TYR OH : rot 180:sc= -0.74 USER MOD Single : A 54 LYS NZ :NH3+ -155:sc= -0.0971 (180deg=-0.49) USER MOD Single : A 58 GLN : amide:sc= -1.18 K(o=-1.2,f=-5.1!) USER MOD Single : A 60 SER OG : rot 180:sc= 0.0564 USER MOD Single : A 61 HIS :FLIP no HD1:sc= -0.337 F(o=-1.3,f=-0.34) USER MOD Single : A 66 HIS : no HE2:sc= 0.534 K(o=0.53,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 285 N TYR A 19 10.275 7.858 16.568 1.00 0.00 N ATOM 286 CA TYR A 19 11.038 7.488 15.382 1.00 0.00 C ATOM 287 C TYR A 19 10.213 7.699 14.116 1.00 0.00 C ATOM 288 O TYR A 19 9.025 7.381 14.075 1.00 0.00 O ATOM 289 CB TYR A 19 11.489 6.030 15.475 1.00 0.00 C ATOM 290 CG TYR A 19 12.548 5.788 16.526 1.00 0.00 C ATOM 291 CD1 TYR A 19 12.240 5.859 17.879 1.00 0.00 C ATOM 292 CD2 TYR A 19 13.856 5.488 16.167 1.00 0.00 C ATOM 293 CE1 TYR A 19 13.205 5.640 18.844 1.00 0.00 C ATOM 294 CE2 TYR A 19 14.827 5.266 17.124 1.00 0.00 C ATOM 295 CZ TYR A 19 14.497 5.344 18.461 1.00 0.00 C ATOM 296 OH TYR A 19 15.460 5.123 19.419 1.00 0.00 O ATOM 0 HA TYR A 19 11.917 8.130 15.331 1.00 0.00 H new ATOM 0 HB2 TYR A 19 10.624 5.404 15.693 1.00 0.00 H new ATOM 0 HB3 TYR A 19 11.874 5.715 14.505 1.00 0.00 H new ATOM 0 HD1 TYR A 19 11.229 6.089 18.182 1.00 0.00 H new ATOM 0 HD2 TYR A 19 14.118 5.427 15.121 1.00 0.00 H new ATOM 0 HE1 TYR A 19 12.949 5.700 19.892 1.00 0.00 H new ATOM 0 HE2 TYR A 19 15.839 5.033 16.827 1.00 0.00 H new ATOM 0 HH TYR A 19 16.315 4.926 18.983 1.00 0.00 H new ATOM 306 N LYS A 20 10.854 8.237 13.084 1.00 0.00 N ATOM 307 CA LYS A 20 10.183 8.489 11.814 1.00 0.00 C ATOM 308 C LYS A 20 11.125 8.237 10.641 1.00 0.00 C ATOM 309 O LYS A 20 12.236 8.767 10.600 1.00 0.00 O ATOM 310 CB LYS A 20 9.663 9.928 11.765 1.00 0.00 C ATOM 311 CG LYS A 20 9.290 10.393 10.368 1.00 0.00 C ATOM 312 CD LYS A 20 8.952 11.874 10.345 1.00 0.00 C ATOM 313 CE LYS A 20 8.393 12.297 8.995 1.00 0.00 C ATOM 314 NZ LYS A 20 8.058 13.747 8.963 1.00 0.00 N ATOM 0 H LYS A 20 11.837 8.507 13.102 1.00 0.00 H new ATOM 0 HA LYS A 20 9.341 7.802 11.734 1.00 0.00 H new ATOM 0 HB2 LYS A 20 8.790 10.012 12.412 1.00 0.00 H new ATOM 0 HB3 LYS A 20 10.425 10.595 12.169 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.117 10.197 9.685 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.437 9.818 10.008 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.225 12.095 11.126 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.846 12.456 10.568 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.121 12.075 8.215 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.500 11.713 8.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.680 13.995 8.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.344 13.955 9.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.915 14.306 9.150 1.00 0.00 H new ATOM 328 N CYS A 21 10.674 7.428 9.689 1.00 0.00 N ATOM 329 CA CYS A 21 11.476 7.107 8.515 1.00 0.00 C ATOM 330 C CYS A 21 11.649 8.332 7.622 1.00 0.00 C ATOM 331 O CYS A 21 10.791 9.214 7.589 1.00 0.00 O ATOM 332 CB CYS A 21 10.825 5.972 7.721 1.00 0.00 C ATOM 333 SG CYS A 21 11.854 5.330 6.362 1.00 0.00 S ATOM 0 H CYS A 21 9.757 6.982 9.708 1.00 0.00 H new ATOM 0 HA CYS A 21 12.460 6.786 8.856 1.00 0.00 H new ATOM 0 HB2 CYS A 21 10.590 5.154 8.402 1.00 0.00 H new ATOM 0 HB3 CYS A 21 9.879 6.326 7.310 1.00 0.00 H new ATOM 0 HG CYS A 21 11.746 4.036 6.310 1.00 0.00 H new ATOM 338 N ASP A 22 12.763 8.379 6.900 1.00 0.00 N ATOM 339 CA ASP A 22 13.048 9.495 6.006 1.00 0.00 C ATOM 340 C ASP A 22 12.803 9.103 4.552 1.00 0.00 C ATOM 341 O ASP A 22 12.546 9.957 3.704 1.00 0.00 O ATOM 342 CB ASP A 22 14.493 9.963 6.184 1.00 0.00 C ATOM 343 CG ASP A 22 14.832 11.146 5.299 1.00 0.00 C ATOM 344 OD1 ASP A 22 14.056 12.125 5.294 1.00 0.00 O ATOM 345 OD2 ASP A 22 15.873 11.094 4.610 1.00 0.00 O ATOM 0 H ASP A 22 13.483 7.657 6.916 1.00 0.00 H new ATOM 0 HA ASP A 22 12.375 10.314 6.261 1.00 0.00 H new ATOM 0 HB2 ASP A 22 14.658 10.234 7.227 1.00 0.00 H new ATOM 0 HB3 ASP A 22 15.169 9.139 5.958 1.00 0.00 H new ATOM 350 N GLU A 23 12.885 7.806 4.273 1.00 0.00 N ATOM 351 CA GLU A 23 12.674 7.302 2.921 1.00 0.00 C ATOM 352 C GLU A 23 11.269 7.637 2.428 1.00 0.00 C ATOM 353 O GLU A 23 11.094 8.180 1.337 1.00 0.00 O ATOM 354 CB GLU A 23 12.894 5.789 2.877 1.00 0.00 C ATOM 355 CG GLU A 23 14.359 5.388 2.819 1.00 0.00 C ATOM 356 CD GLU A 23 15.200 6.099 3.862 1.00 0.00 C ATOM 357 OE1 GLU A 23 14.906 5.944 5.066 1.00 0.00 O ATOM 358 OE2 GLU A 23 16.150 6.809 3.474 1.00 0.00 O ATOM 0 H GLU A 23 13.096 7.086 4.964 1.00 0.00 H new ATOM 0 HA GLU A 23 13.396 7.786 2.264 1.00 0.00 H new ATOM 0 HB2 GLU A 23 12.437 5.338 3.758 1.00 0.00 H new ATOM 0 HB3 GLU A 23 12.380 5.381 2.007 1.00 0.00 H new ATOM 0 HG2 GLU A 23 14.443 4.311 2.963 1.00 0.00 H new ATOM 0 HG3 GLU A 23 14.753 5.609 1.827 1.00 0.00 H new ATOM 365 N CYS A 24 10.270 7.309 3.241 1.00 0.00 N ATOM 366 CA CYS A 24 8.880 7.573 2.890 1.00 0.00 C ATOM 367 C CYS A 24 8.297 8.675 3.769 1.00 0.00 C ATOM 368 O CYS A 24 7.675 9.615 3.274 1.00 0.00 O ATOM 369 CB CYS A 24 8.045 6.298 3.030 1.00 0.00 C ATOM 370 SG CYS A 24 8.266 5.437 4.620 1.00 0.00 S ATOM 0 H CYS A 24 10.398 6.860 4.148 1.00 0.00 H new ATOM 0 HA CYS A 24 8.851 7.906 1.853 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.992 6.551 2.909 1.00 0.00 H new ATOM 0 HB3 CYS A 24 8.304 5.616 2.220 1.00 0.00 H new ATOM 0 HG CYS A 24 7.372 4.500 4.734 1.00 0.00 H new ATOM 375 N GLY A 25 8.502 8.553 5.077 1.00 0.00 N ATOM 376 CA GLY A 25 7.991 9.545 6.004 1.00 0.00 C ATOM 377 C GLY A 25 6.995 8.962 6.986 1.00 0.00 C ATOM 378 O GLY A 25 6.068 9.645 7.422 1.00 0.00 O ATOM 0 H GLY A 25 9.013 7.784 5.511 1.00 0.00 H new ATOM 0 HA2 GLY A 25 8.822 9.987 6.554 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.516 10.350 5.444 1.00 0.00 H new ATOM 382 N LYS A 26 7.183 7.694 7.335 1.00 0.00 N ATOM 383 CA LYS A 26 6.294 7.017 8.272 1.00 0.00 C ATOM 384 C LYS A 26 6.844 7.088 9.693 1.00 0.00 C ATOM 385 O LYS A 26 8.020 7.386 9.899 1.00 0.00 O ATOM 386 CB LYS A 26 6.103 5.555 7.860 1.00 0.00 C ATOM 387 CG LYS A 26 4.773 4.968 8.299 1.00 0.00 C ATOM 388 CD LYS A 26 4.633 3.518 7.867 1.00 0.00 C ATOM 389 CE LYS A 26 3.178 3.075 7.864 1.00 0.00 C ATOM 390 NZ LYS A 26 2.996 1.776 7.159 1.00 0.00 N ATOM 0 H LYS A 26 7.944 7.114 6.983 1.00 0.00 H new ATOM 0 HA LYS A 26 5.329 7.524 8.249 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.184 5.478 6.776 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.911 4.958 8.283 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.685 5.036 9.383 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.958 5.555 7.876 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.055 3.392 6.870 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.207 2.880 8.539 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.824 2.984 8.891 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.567 3.838 7.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.991 1.508 7.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.310 1.870 6.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 3.559 1.042 7.633 1.00 0.00 H new ATOM 404 N SER A 27 5.985 6.812 10.669 1.00 0.00 N ATOM 405 CA SER A 27 6.385 6.847 12.071 1.00 0.00 C ATOM 406 C SER A 27 5.984 5.559 12.783 1.00 0.00 C ATOM 407 O SER A 27 4.963 4.950 12.461 1.00 0.00 O ATOM 408 CB SER A 27 5.752 8.050 12.774 1.00 0.00 C ATOM 409 OG SER A 27 4.359 8.113 12.521 1.00 0.00 O ATOM 0 H SER A 27 5.008 6.562 10.515 1.00 0.00 H new ATOM 0 HA SER A 27 7.470 6.941 12.111 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.927 7.981 13.848 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.229 8.968 12.431 1.00 0.00 H new ATOM 0 HG SER A 27 3.978 8.889 12.982 1.00 0.00 H new ATOM 415 N PHE A 28 6.795 5.149 13.752 1.00 0.00 N ATOM 416 CA PHE A 28 6.527 3.932 14.510 1.00 0.00 C ATOM 417 C PHE A 28 6.762 4.157 16.001 1.00 0.00 C ATOM 418 O PHE A 28 7.330 5.172 16.405 1.00 0.00 O ATOM 419 CB PHE A 28 7.411 2.789 14.010 1.00 0.00 C ATOM 420 CG PHE A 28 7.268 2.519 12.539 1.00 0.00 C ATOM 421 CD1 PHE A 28 7.929 3.307 11.610 1.00 0.00 C ATOM 422 CD2 PHE A 28 6.472 1.479 12.086 1.00 0.00 C ATOM 423 CE1 PHE A 28 7.799 3.062 10.255 1.00 0.00 C ATOM 424 CE2 PHE A 28 6.340 1.229 10.733 1.00 0.00 C ATOM 425 CZ PHE A 28 7.003 2.022 9.817 1.00 0.00 C ATOM 0 H PHE A 28 7.643 5.641 14.031 1.00 0.00 H new ATOM 0 HA PHE A 28 5.481 3.664 14.361 1.00 0.00 H new ATOM 0 HB2 PHE A 28 8.453 3.024 14.228 1.00 0.00 H new ATOM 0 HB3 PHE A 28 7.166 1.882 14.563 1.00 0.00 H new ATOM 0 HD1 PHE A 28 8.553 4.121 11.948 1.00 0.00 H new ATOM 0 HD2 PHE A 28 5.949 0.857 12.798 1.00 0.00 H new ATOM 0 HE1 PHE A 28 8.319 3.683 9.541 1.00 0.00 H new ATOM 0 HE2 PHE A 28 5.719 0.414 10.392 1.00 0.00 H new ATOM 0 HZ PHE A 28 6.899 1.829 8.759 1.00 0.00 H new ATOM 435 N SER A 29 6.321 3.203 16.814 1.00 0.00 N ATOM 436 CA SER A 29 6.479 3.298 18.261 1.00 0.00 C ATOM 437 C SER A 29 7.798 2.673 18.705 1.00 0.00 C ATOM 438 O SER A 29 8.506 3.223 19.549 1.00 0.00 O ATOM 439 CB SER A 29 5.311 2.609 18.969 1.00 0.00 C ATOM 440 OG SER A 29 4.072 3.174 18.577 1.00 0.00 O ATOM 0 H SER A 29 5.851 2.355 16.496 1.00 0.00 H new ATOM 0 HA SER A 29 6.487 4.354 18.533 1.00 0.00 H new ATOM 0 HB2 SER A 29 5.318 1.544 18.737 1.00 0.00 H new ATOM 0 HB3 SER A 29 5.431 2.701 20.048 1.00 0.00 H new ATOM 0 HG SER A 29 3.342 2.715 19.042 1.00 0.00 H new ATOM 446 N HIS A 30 8.121 1.518 18.132 1.00 0.00 N ATOM 447 CA HIS A 30 9.355 0.817 18.467 1.00 0.00 C ATOM 448 C HIS A 30 10.410 1.025 17.386 1.00 0.00 C ATOM 449 O HIS A 30 10.087 1.137 16.203 1.00 0.00 O ATOM 450 CB HIS A 30 9.084 -0.677 18.651 1.00 0.00 C ATOM 451 CG HIS A 30 10.006 -1.338 19.629 1.00 0.00 C ATOM 452 ND1 HIS A 30 11.058 -2.142 19.246 1.00 0.00 N ATOM 453 CD2 HIS A 30 10.030 -1.308 20.982 1.00 0.00 C ATOM 454 CE1 HIS A 30 11.689 -2.580 20.321 1.00 0.00 C ATOM 455 NE2 HIS A 30 11.085 -2.088 21.388 1.00 0.00 N ATOM 0 H HIS A 30 7.545 1.048 17.434 1.00 0.00 H new ATOM 0 HA HIS A 30 9.734 1.228 19.403 1.00 0.00 H new ATOM 0 HB2 HIS A 30 8.055 -0.813 18.985 1.00 0.00 H new ATOM 0 HB3 HIS A 30 9.174 -1.176 17.686 1.00 0.00 H new ATOM 0 HD2 HIS A 30 9.347 -0.771 21.623 1.00 0.00 H new ATOM 0 HE1 HIS A 30 12.552 -3.230 20.327 1.00 0.00 H new ATOM 0 HE2 HIS A 30 11.358 -2.260 22.356 1.00 0.00 H new ATOM 463 N SER A 31 11.673 1.077 17.799 1.00 0.00 N ATOM 464 CA SER A 31 12.775 1.277 16.866 1.00 0.00 C ATOM 465 C SER A 31 12.989 0.037 16.003 1.00 0.00 C ATOM 466 O SER A 31 13.175 0.134 14.791 1.00 0.00 O ATOM 467 CB SER A 31 14.060 1.612 17.625 1.00 0.00 C ATOM 468 OG SER A 31 14.483 0.517 18.419 1.00 0.00 O ATOM 0 H SER A 31 11.958 0.983 18.774 1.00 0.00 H new ATOM 0 HA SER A 31 12.519 2.112 16.214 1.00 0.00 H new ATOM 0 HB2 SER A 31 14.846 1.877 16.917 1.00 0.00 H new ATOM 0 HB3 SER A 31 13.895 2.483 18.259 1.00 0.00 H new ATOM 0 HG SER A 31 15.307 0.755 18.893 1.00 0.00 H new ATOM 474 N SER A 32 12.960 -1.130 16.639 1.00 0.00 N ATOM 475 CA SER A 32 13.155 -2.391 15.933 1.00 0.00 C ATOM 476 C SER A 32 12.172 -2.521 14.773 1.00 0.00 C ATOM 477 O SER A 32 12.560 -2.841 13.649 1.00 0.00 O ATOM 478 CB SER A 32 12.986 -3.570 16.893 1.00 0.00 C ATOM 479 OG SER A 32 13.729 -4.695 16.456 1.00 0.00 O ATOM 0 H SER A 32 12.803 -1.228 17.642 1.00 0.00 H new ATOM 0 HA SER A 32 14.168 -2.401 15.532 1.00 0.00 H new ATOM 0 HB2 SER A 32 13.313 -3.280 17.891 1.00 0.00 H new ATOM 0 HB3 SER A 32 11.931 -3.834 16.968 1.00 0.00 H new ATOM 0 HG SER A 32 13.605 -5.434 17.088 1.00 0.00 H new ATOM 485 N ASP A 33 10.898 -2.270 15.055 1.00 0.00 N ATOM 486 CA ASP A 33 9.858 -2.357 14.036 1.00 0.00 C ATOM 487 C ASP A 33 10.192 -1.470 12.841 1.00 0.00 C ATOM 488 O ASP A 33 10.014 -1.869 11.689 1.00 0.00 O ATOM 489 CB ASP A 33 8.504 -1.955 14.623 1.00 0.00 C ATOM 490 CG ASP A 33 8.013 -2.935 15.670 1.00 0.00 C ATOM 491 OD1 ASP A 33 7.990 -4.150 15.381 1.00 0.00 O ATOM 492 OD2 ASP A 33 7.650 -2.488 16.778 1.00 0.00 O ATOM 0 H ASP A 33 10.561 -2.005 15.980 1.00 0.00 H new ATOM 0 HA ASP A 33 9.805 -3.391 13.694 1.00 0.00 H new ATOM 0 HB2 ASP A 33 8.584 -0.963 15.067 1.00 0.00 H new ATOM 0 HB3 ASP A 33 7.769 -1.887 13.821 1.00 0.00 H new ATOM 497 N LEU A 34 10.677 -0.266 13.122 1.00 0.00 N ATOM 498 CA LEU A 34 11.035 0.679 12.070 1.00 0.00 C ATOM 499 C LEU A 34 12.104 0.093 11.153 1.00 0.00 C ATOM 500 O LEU A 34 12.025 0.222 9.931 1.00 0.00 O ATOM 501 CB LEU A 34 11.535 1.989 12.683 1.00 0.00 C ATOM 502 CG LEU A 34 12.424 2.852 11.787 1.00 0.00 C ATOM 503 CD1 LEU A 34 11.609 3.471 10.662 1.00 0.00 C ATOM 504 CD2 LEU A 34 13.115 3.934 12.605 1.00 0.00 C ATOM 0 H LEU A 34 10.831 0.079 14.069 1.00 0.00 H new ATOM 0 HA LEU A 34 10.143 0.880 11.476 1.00 0.00 H new ATOM 0 HB2 LEU A 34 10.670 2.581 12.981 1.00 0.00 H new ATOM 0 HB3 LEU A 34 12.089 1.754 13.592 1.00 0.00 H new ATOM 0 HG LEU A 34 13.189 2.214 11.345 1.00 0.00 H new ATOM 0 HD11 LEU A 34 12.259 4.082 10.035 1.00 0.00 H new ATOM 0 HD12 LEU A 34 11.162 2.681 10.059 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.821 4.095 11.084 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.744 4.539 11.951 1.00 0.00 H new ATOM 0 HD22 LEU A 34 12.365 4.569 13.076 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.732 3.470 13.374 1.00 0.00 H new ATOM 516 N SER A 35 13.100 -0.552 11.750 1.00 0.00 N ATOM 517 CA SER A 35 14.186 -1.156 10.987 1.00 0.00 C ATOM 518 C SER A 35 13.638 -2.062 9.888 1.00 0.00 C ATOM 519 O SER A 35 13.981 -1.913 8.715 1.00 0.00 O ATOM 520 CB SER A 35 15.105 -1.956 11.913 1.00 0.00 C ATOM 521 OG SER A 35 15.968 -2.800 11.170 1.00 0.00 O ATOM 0 H SER A 35 13.178 -0.670 12.760 1.00 0.00 H new ATOM 0 HA SER A 35 14.760 -0.355 10.521 1.00 0.00 H new ATOM 0 HB2 SER A 35 15.696 -1.273 12.523 1.00 0.00 H new ATOM 0 HB3 SER A 35 14.505 -2.556 12.597 1.00 0.00 H new ATOM 0 HG SER A 35 16.546 -3.299 11.784 1.00 0.00 H new ATOM 527 N LYS A 36 12.785 -3.003 10.277 1.00 0.00 N ATOM 528 CA LYS A 36 12.187 -3.934 9.327 1.00 0.00 C ATOM 529 C LYS A 36 11.385 -3.188 8.265 1.00 0.00 C ATOM 530 O LYS A 36 11.430 -3.532 7.084 1.00 0.00 O ATOM 531 CB LYS A 36 11.284 -4.930 10.058 1.00 0.00 C ATOM 532 CG LYS A 36 12.002 -5.728 11.133 1.00 0.00 C ATOM 533 CD LYS A 36 11.048 -6.650 11.874 1.00 0.00 C ATOM 534 CE LYS A 36 11.495 -6.876 13.310 1.00 0.00 C ATOM 535 NZ LYS A 36 10.636 -7.872 14.008 1.00 0.00 N ATOM 0 H LYS A 36 12.492 -3.141 11.244 1.00 0.00 H new ATOM 0 HA LYS A 36 12.992 -4.478 8.833 1.00 0.00 H new ATOM 0 HB2 LYS A 36 10.454 -4.389 10.513 1.00 0.00 H new ATOM 0 HB3 LYS A 36 10.855 -5.620 9.331 1.00 0.00 H new ATOM 0 HG2 LYS A 36 12.799 -6.317 10.679 1.00 0.00 H new ATOM 0 HG3 LYS A 36 12.473 -5.046 11.840 1.00 0.00 H new ATOM 0 HD2 LYS A 36 10.046 -6.221 11.867 1.00 0.00 H new ATOM 0 HD3 LYS A 36 10.988 -7.607 11.355 1.00 0.00 H new ATOM 0 HE2 LYS A 36 12.529 -7.219 13.319 1.00 0.00 H new ATOM 0 HE3 LYS A 36 11.468 -5.931 13.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 10.973 -7.998 14.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 9.653 -7.533 14.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 10.681 -8.782 13.506 1.00 0.00 H new ATOM 549 N HIS A 37 10.653 -2.165 8.694 1.00 0.00 N ATOM 550 CA HIS A 37 9.842 -1.369 7.779 1.00 0.00 C ATOM 551 C HIS A 37 10.674 -0.892 6.592 1.00 0.00 C ATOM 552 O HIS A 37 10.247 -0.994 5.441 1.00 0.00 O ATOM 553 CB HIS A 37 9.240 -0.169 8.510 1.00 0.00 C ATOM 554 CG HIS A 37 8.991 1.011 7.621 1.00 0.00 C ATOM 555 ND1 HIS A 37 7.975 1.050 6.689 1.00 0.00 N ATOM 556 CD2 HIS A 37 9.631 2.199 7.527 1.00 0.00 C ATOM 557 CE1 HIS A 37 8.003 2.210 6.059 1.00 0.00 C ATOM 558 NE2 HIS A 37 8.998 2.927 6.549 1.00 0.00 N ATOM 0 H HIS A 37 10.605 -1.868 9.669 1.00 0.00 H new ATOM 0 HA HIS A 37 9.035 -1.999 7.405 1.00 0.00 H new ATOM 0 HB2 HIS A 37 8.300 -0.470 8.972 1.00 0.00 H new ATOM 0 HB3 HIS A 37 9.911 0.129 9.316 1.00 0.00 H new ATOM 0 HD2 HIS A 37 10.482 2.516 8.112 1.00 0.00 H new ATOM 0 HE1 HIS A 37 7.327 2.520 5.276 1.00 0.00 H new ATOM 0 HE2 HIS A 37 9.255 3.868 6.250 1.00 0.00 H new ATOM 566 N ARG A 38 11.861 -0.369 6.879 1.00 0.00 N ATOM 567 CA ARG A 38 12.751 0.126 5.835 1.00 0.00 C ATOM 568 C ARG A 38 12.813 -0.852 4.665 1.00 0.00 C ATOM 569 O ARG A 38 12.775 -0.448 3.503 1.00 0.00 O ATOM 570 CB ARG A 38 14.155 0.354 6.398 1.00 0.00 C ATOM 571 CG ARG A 38 14.371 1.756 6.946 1.00 0.00 C ATOM 572 CD ARG A 38 13.631 1.961 8.259 1.00 0.00 C ATOM 573 NE ARG A 38 14.141 3.112 9.000 1.00 0.00 N ATOM 574 CZ ARG A 38 15.260 3.088 9.716 1.00 0.00 C ATOM 575 NH1 ARG A 38 15.981 1.978 9.787 1.00 0.00 N ATOM 576 NH2 ARG A 38 15.658 4.175 10.363 1.00 0.00 N ATOM 0 H ARG A 38 12.229 -0.277 7.826 1.00 0.00 H new ATOM 0 HA ARG A 38 12.354 1.074 5.473 1.00 0.00 H new ATOM 0 HB2 ARG A 38 14.341 -0.370 7.191 1.00 0.00 H new ATOM 0 HB3 ARG A 38 14.887 0.163 5.614 1.00 0.00 H new ATOM 0 HG2 ARG A 38 15.437 1.929 7.097 1.00 0.00 H new ATOM 0 HG3 ARG A 38 14.029 2.490 6.216 1.00 0.00 H new ATOM 0 HD2 ARG A 38 12.569 2.100 8.059 1.00 0.00 H new ATOM 0 HD3 ARG A 38 13.725 1.065 8.872 1.00 0.00 H new ATOM 0 HE ARG A 38 13.609 3.982 8.966 1.00 0.00 H new ATOM 0 HH11 ARG A 38 15.677 1.140 9.291 1.00 0.00 H new ATOM 0 HH12 ARG A 38 16.840 1.962 10.337 1.00 0.00 H new ATOM 0 HH21 ARG A 38 15.105 5.030 10.311 1.00 0.00 H new ATOM 0 HH22 ARG A 38 16.517 4.156 10.912 1.00 0.00 H new ATOM 590 N ARG A 39 12.911 -2.139 4.981 1.00 0.00 N ATOM 591 CA ARG A 39 12.981 -3.174 3.957 1.00 0.00 C ATOM 592 C ARG A 39 11.945 -2.927 2.864 1.00 0.00 C ATOM 593 O ARG A 39 12.259 -2.970 1.674 1.00 0.00 O ATOM 594 CB ARG A 39 12.762 -4.554 4.580 1.00 0.00 C ATOM 595 CG ARG A 39 13.899 -5.001 5.484 1.00 0.00 C ATOM 596 CD ARG A 39 13.454 -6.101 6.435 1.00 0.00 C ATOM 597 NE ARG A 39 13.426 -7.409 5.785 1.00 0.00 N ATOM 598 CZ ARG A 39 12.935 -8.503 6.357 1.00 0.00 C ATOM 599 NH1 ARG A 39 12.435 -8.447 7.583 1.00 0.00 N ATOM 600 NH2 ARG A 39 12.945 -9.657 5.701 1.00 0.00 N ATOM 0 H ARG A 39 12.944 -2.490 5.938 1.00 0.00 H new ATOM 0 HA ARG A 39 13.974 -3.140 3.508 1.00 0.00 H new ATOM 0 HB2 ARG A 39 11.836 -4.541 5.155 1.00 0.00 H new ATOM 0 HB3 ARG A 39 12.633 -5.287 3.783 1.00 0.00 H new ATOM 0 HG2 ARG A 39 14.730 -5.358 4.876 1.00 0.00 H new ATOM 0 HG3 ARG A 39 14.266 -4.150 6.057 1.00 0.00 H new ATOM 0 HD2 ARG A 39 14.129 -6.136 7.290 1.00 0.00 H new ATOM 0 HD3 ARG A 39 12.462 -5.867 6.821 1.00 0.00 H new ATOM 0 HE ARG A 39 13.804 -7.487 4.841 1.00 0.00 H new ATOM 0 HH11 ARG A 39 12.426 -7.562 8.090 1.00 0.00 H new ATOM 0 HH12 ARG A 39 12.059 -9.289 8.019 1.00 0.00 H new ATOM 0 HH21 ARG A 39 13.330 -9.704 4.758 1.00 0.00 H new ATOM 0 HH22 ARG A 39 12.568 -10.497 6.140 1.00 0.00 H new ATOM 614 N THR A 40 10.707 -2.670 3.275 1.00 0.00 N ATOM 615 CA THR A 40 9.625 -2.418 2.332 1.00 0.00 C ATOM 616 C THR A 40 10.117 -1.618 1.132 1.00 0.00 C ATOM 617 O THR A 40 9.659 -1.822 0.007 1.00 0.00 O ATOM 618 CB THR A 40 8.463 -1.659 3.000 1.00 0.00 C ATOM 619 OG1 THR A 40 8.916 -0.384 3.470 1.00 0.00 O ATOM 620 CG2 THR A 40 7.890 -2.458 4.161 1.00 0.00 C ATOM 0 H THR A 40 10.429 -2.631 4.256 1.00 0.00 H new ATOM 0 HA THR A 40 9.267 -3.391 1.994 1.00 0.00 H new ATOM 0 HB THR A 40 7.679 -1.515 2.257 1.00 0.00 H new ATOM 0 HG1 THR A 40 9.077 -0.430 4.436 1.00 0.00 H new ATOM 0 HG21 THR A 40 7.071 -1.901 4.617 1.00 0.00 H new ATOM 0 HG22 THR A 40 7.519 -3.416 3.796 1.00 0.00 H new ATOM 0 HG23 THR A 40 8.669 -2.630 4.904 1.00 0.00 H new ATOM 628 N HIS A 41 11.052 -0.705 1.377 1.00 0.00 N ATOM 629 CA HIS A 41 11.607 0.126 0.315 1.00 0.00 C ATOM 630 C HIS A 41 12.627 -0.655 -0.509 1.00 0.00 C ATOM 631 O HIS A 41 13.803 -0.296 -0.563 1.00 0.00 O ATOM 632 CB HIS A 41 12.260 1.376 0.905 1.00 0.00 C ATOM 633 CG HIS A 41 11.438 2.036 1.968 1.00 0.00 C ATOM 634 ND1 HIS A 41 11.739 2.361 3.247 1.00 0.00 N flip ATOM 635 CD2 HIS A 41 10.135 2.442 1.768 1.00 0.00 C flip ATOM 636 CE1 HIS A 41 10.625 2.951 3.791 1.00 0.00 C flip ATOM 637 NE2 HIS A 41 9.671 2.989 2.878 1.00 0.00 N flip ATOM 0 H HIS A 41 11.441 -0.522 2.302 1.00 0.00 H new ATOM 0 HA HIS A 41 10.790 0.427 -0.341 1.00 0.00 H new ATOM 0 HB2 HIS A 41 13.230 1.106 1.322 1.00 0.00 H new ATOM 0 HB3 HIS A 41 12.445 2.092 0.104 1.00 0.00 H new ATOM 0 HD2 HIS A 41 9.581 2.330 0.848 1.00 0.00 H new ATOM 0 HE1 HIS A 41 10.542 3.324 4.801 1.00 0.00 H new ATOM 0 HE2 HIS A 41 8.736 3.375 3.008 1.00 0.00 H new ATOM 703 N PRO A 46 9.147 3.864 -8.188 1.00 0.00 N ATOM 704 CA PRO A 46 9.628 5.151 -7.677 1.00 0.00 C ATOM 705 C PRO A 46 8.555 5.902 -6.896 1.00 0.00 C ATOM 706 O PRO A 46 8.832 6.923 -6.266 1.00 0.00 O ATOM 707 CB PRO A 46 10.002 5.919 -8.947 1.00 0.00 C ATOM 708 CG PRO A 46 9.158 5.317 -10.017 1.00 0.00 C ATOM 709 CD PRO A 46 9.003 3.866 -9.654 1.00 0.00 C ATOM 0 HA PRO A 46 10.455 5.029 -6.977 1.00 0.00 H new ATOM 0 HB2 PRO A 46 9.802 6.985 -8.838 1.00 0.00 H new ATOM 0 HB3 PRO A 46 11.063 5.815 -9.174 1.00 0.00 H new ATOM 0 HG2 PRO A 46 8.188 5.811 -10.073 1.00 0.00 H new ATOM 0 HG3 PRO A 46 9.629 5.427 -10.994 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.033 3.476 -9.963 1.00 0.00 H new ATOM 0 HD3 PRO A 46 9.763 3.248 -10.133 1.00 0.00 H new ATOM 717 N TYR A 47 7.330 5.390 -6.942 1.00 0.00 N ATOM 718 CA TYR A 47 6.215 6.014 -6.240 1.00 0.00 C ATOM 719 C TYR A 47 5.665 5.088 -5.159 1.00 0.00 C ATOM 720 O TYR A 47 5.717 3.865 -5.287 1.00 0.00 O ATOM 721 CB TYR A 47 5.105 6.381 -7.227 1.00 0.00 C ATOM 722 CG TYR A 47 5.604 7.099 -8.460 1.00 0.00 C ATOM 723 CD1 TYR A 47 5.793 8.475 -8.458 1.00 0.00 C ATOM 724 CD2 TYR A 47 5.888 6.400 -9.627 1.00 0.00 C ATOM 725 CE1 TYR A 47 6.248 9.135 -9.583 1.00 0.00 C ATOM 726 CE2 TYR A 47 6.345 7.052 -10.757 1.00 0.00 C ATOM 727 CZ TYR A 47 6.523 8.419 -10.730 1.00 0.00 C ATOM 728 OH TYR A 47 6.978 9.073 -11.852 1.00 0.00 O ATOM 0 H TYR A 47 7.084 4.545 -7.458 1.00 0.00 H new ATOM 0 HA TYR A 47 6.582 6.922 -5.762 1.00 0.00 H new ATOM 0 HB2 TYR A 47 4.586 5.472 -7.531 1.00 0.00 H new ATOM 0 HB3 TYR A 47 4.374 7.011 -6.721 1.00 0.00 H new ATOM 0 HD1 TYR A 47 5.581 9.039 -7.562 1.00 0.00 H new ATOM 0 HD2 TYR A 47 5.749 5.329 -9.652 1.00 0.00 H new ATOM 0 HE1 TYR A 47 6.388 10.206 -9.565 1.00 0.00 H new ATOM 0 HE2 TYR A 47 6.561 6.494 -11.656 1.00 0.00 H new ATOM 0 HH TYR A 47 7.124 8.424 -12.572 1.00 0.00 H new ATOM 738 N LYS A 48 5.136 5.682 -4.095 1.00 0.00 N ATOM 739 CA LYS A 48 4.573 4.913 -2.991 1.00 0.00 C ATOM 740 C LYS A 48 3.841 5.824 -2.010 1.00 0.00 C ATOM 741 O LYS A 48 4.190 6.995 -1.856 1.00 0.00 O ATOM 742 CB LYS A 48 5.677 4.145 -2.262 1.00 0.00 C ATOM 743 CG LYS A 48 5.155 3.160 -1.230 1.00 0.00 C ATOM 744 CD LYS A 48 6.139 2.974 -0.088 1.00 0.00 C ATOM 745 CE LYS A 48 5.611 1.994 0.949 1.00 0.00 C ATOM 746 NZ LYS A 48 6.712 1.361 1.726 1.00 0.00 N ATOM 0 H LYS A 48 5.085 6.693 -3.973 1.00 0.00 H new ATOM 0 HA LYS A 48 3.857 4.203 -3.405 1.00 0.00 H new ATOM 0 HB2 LYS A 48 6.277 3.606 -2.995 1.00 0.00 H new ATOM 0 HB3 LYS A 48 6.339 4.857 -1.769 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.203 3.515 -0.836 1.00 0.00 H new ATOM 0 HG3 LYS A 48 4.964 2.199 -1.707 1.00 0.00 H new ATOM 0 HD2 LYS A 48 7.090 2.613 -0.481 1.00 0.00 H new ATOM 0 HD3 LYS A 48 6.335 3.936 0.385 1.00 0.00 H new ATOM 0 HE2 LYS A 48 4.938 2.514 1.631 1.00 0.00 H new ATOM 0 HE3 LYS A 48 5.026 1.220 0.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 6.311 0.700 2.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 7.340 0.843 1.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 7.255 2.097 2.221 1.00 0.00 H new ATOM 760 N CYS A 49 2.826 5.280 -1.348 1.00 0.00 N ATOM 761 CA CYS A 49 2.045 6.043 -0.382 1.00 0.00 C ATOM 762 C CYS A 49 2.424 5.661 1.046 1.00 0.00 C ATOM 763 O CYS A 49 3.097 4.655 1.273 1.00 0.00 O ATOM 764 CB CYS A 49 0.550 5.810 -0.604 1.00 0.00 C ATOM 765 SG CYS A 49 -0.526 6.990 0.272 1.00 0.00 S ATOM 0 H CYS A 49 2.525 4.312 -1.463 1.00 0.00 H new ATOM 0 HA CYS A 49 2.266 7.100 -0.528 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.339 5.867 -1.672 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.299 4.799 -0.283 1.00 0.00 H new ATOM 0 HG CYS A 49 -1.093 7.782 -0.589 1.00 0.00 H new ATOM 770 N ASP A 50 1.988 6.471 2.004 1.00 0.00 N ATOM 771 CA ASP A 50 2.279 6.218 3.411 1.00 0.00 C ATOM 772 C ASP A 50 1.031 5.741 4.147 1.00 0.00 C ATOM 773 O ASP A 50 0.978 4.609 4.627 1.00 0.00 O ATOM 774 CB ASP A 50 2.827 7.482 4.075 1.00 0.00 C ATOM 775 CG ASP A 50 4.336 7.585 3.968 1.00 0.00 C ATOM 776 OD1 ASP A 50 4.835 7.824 2.849 1.00 0.00 O ATOM 777 OD2 ASP A 50 5.017 7.426 5.003 1.00 0.00 O ATOM 0 H ASP A 50 1.432 7.309 1.832 1.00 0.00 H new ATOM 0 HA ASP A 50 3.033 5.432 3.466 1.00 0.00 H new ATOM 0 HB2 ASP A 50 2.372 8.358 3.613 1.00 0.00 H new ATOM 0 HB3 ASP A 50 2.539 7.491 5.126 1.00 0.00 H new ATOM 782 N GLU A 51 0.031 6.613 4.233 1.00 0.00 N ATOM 783 CA GLU A 51 -1.215 6.280 4.913 1.00 0.00 C ATOM 784 C GLU A 51 -1.678 4.874 4.543 1.00 0.00 C ATOM 785 O GLU A 51 -1.799 4.001 5.403 1.00 0.00 O ATOM 786 CB GLU A 51 -2.302 7.297 4.558 1.00 0.00 C ATOM 787 CG GLU A 51 -2.382 7.610 3.073 1.00 0.00 C ATOM 788 CD GLU A 51 -2.951 8.988 2.798 1.00 0.00 C ATOM 789 OE1 GLU A 51 -3.935 9.368 3.467 1.00 0.00 O ATOM 790 OE2 GLU A 51 -2.415 9.687 1.913 1.00 0.00 O ATOM 0 H GLU A 51 0.060 7.554 3.841 1.00 0.00 H new ATOM 0 HA GLU A 51 -1.033 6.313 5.987 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -3.267 6.916 4.893 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -2.116 8.221 5.106 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -1.386 7.538 2.636 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -3.001 6.860 2.580 1.00 0.00 H new ATOM 797 N CYS A 52 -1.937 4.662 3.257 1.00 0.00 N ATOM 798 CA CYS A 52 -2.388 3.363 2.771 1.00 0.00 C ATOM 799 C CYS A 52 -1.206 2.420 2.563 1.00 0.00 C ATOM 800 O CYS A 52 -1.289 1.229 2.859 1.00 0.00 O ATOM 801 CB CYS A 52 -3.162 3.526 1.462 1.00 0.00 C ATOM 802 SG CYS A 52 -2.112 3.888 0.018 1.00 0.00 S ATOM 0 H CYS A 52 -1.842 5.373 2.532 1.00 0.00 H new ATOM 0 HA CYS A 52 -3.047 2.930 3.523 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -3.725 2.613 1.269 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -3.889 4.329 1.580 1.00 0.00 H new ATOM 0 HG CYS A 52 -1.552 5.051 0.169 1.00 0.00 H new ATOM 807 N GLY A 53 -0.106 2.963 2.051 1.00 0.00 N ATOM 808 CA GLY A 53 1.077 2.157 1.811 1.00 0.00 C ATOM 809 C GLY A 53 0.968 1.329 0.547 1.00 0.00 C ATOM 810 O GLY A 53 1.195 0.119 0.566 1.00 0.00 O ATOM 0 H GLY A 53 -0.013 3.947 1.798 1.00 0.00 H new ATOM 0 HA2 GLY A 53 1.948 2.808 1.741 1.00 0.00 H new ATOM 0 HA3 GLY A 53 1.241 1.496 2.662 1.00 0.00 H new ATOM 814 N LYS A 54 0.617 1.980 -0.557 1.00 0.00 N ATOM 815 CA LYS A 54 0.477 1.297 -1.837 1.00 0.00 C ATOM 816 C LYS A 54 1.513 1.799 -2.838 1.00 0.00 C ATOM 817 O LYS A 54 1.860 2.980 -2.847 1.00 0.00 O ATOM 818 CB LYS A 54 -0.931 1.504 -2.398 1.00 0.00 C ATOM 819 CG LYS A 54 -1.148 0.855 -3.754 1.00 0.00 C ATOM 820 CD LYS A 54 -2.546 1.126 -4.285 1.00 0.00 C ATOM 821 CE LYS A 54 -3.551 0.119 -3.748 1.00 0.00 C ATOM 822 NZ LYS A 54 -3.279 -1.257 -4.247 1.00 0.00 N ATOM 0 H LYS A 54 0.424 2.981 -0.591 1.00 0.00 H new ATOM 0 HA LYS A 54 0.643 0.232 -1.672 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -1.657 1.101 -1.692 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -1.126 2.573 -2.481 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -0.410 1.233 -4.461 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -0.991 -0.221 -3.673 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -2.854 2.133 -4.005 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -2.537 1.087 -5.374 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -3.522 0.122 -2.658 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -4.557 0.419 -4.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -4.159 -1.812 -4.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -2.917 -1.208 -5.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -2.571 -1.714 -3.637 1.00 0.00 H new ATOM 836 N ALA A 55 2.003 0.895 -3.680 1.00 0.00 N ATOM 837 CA ALA A 55 2.996 1.247 -4.687 1.00 0.00 C ATOM 838 C ALA A 55 2.335 1.560 -6.025 1.00 0.00 C ATOM 839 O ALA A 55 1.242 1.074 -6.317 1.00 0.00 O ATOM 840 CB ALA A 55 4.008 0.122 -4.847 1.00 0.00 C ATOM 0 H ALA A 55 1.728 -0.087 -3.684 1.00 0.00 H new ATOM 0 HA ALA A 55 3.516 2.144 -4.350 1.00 0.00 H new ATOM 0 HB1 ALA A 55 4.743 0.399 -5.602 1.00 0.00 H new ATOM 0 HB2 ALA A 55 4.512 -0.052 -3.896 1.00 0.00 H new ATOM 0 HB3 ALA A 55 3.494 -0.788 -5.157 1.00 0.00 H new ATOM 846 N PHE A 56 3.003 2.376 -6.834 1.00 0.00 N ATOM 847 CA PHE A 56 2.479 2.755 -8.140 1.00 0.00 C ATOM 848 C PHE A 56 3.589 2.775 -9.187 1.00 0.00 C ATOM 849 O PHE A 56 4.516 3.582 -9.109 1.00 0.00 O ATOM 850 CB PHE A 56 1.809 4.129 -8.065 1.00 0.00 C ATOM 851 CG PHE A 56 0.778 4.234 -6.978 1.00 0.00 C ATOM 852 CD1 PHE A 56 1.161 4.369 -5.653 1.00 0.00 C ATOM 853 CD2 PHE A 56 -0.573 4.200 -7.280 1.00 0.00 C ATOM 854 CE1 PHE A 56 0.215 4.465 -4.650 1.00 0.00 C ATOM 855 CE2 PHE A 56 -1.524 4.296 -6.282 1.00 0.00 C ATOM 856 CZ PHE A 56 -1.129 4.430 -4.965 1.00 0.00 C ATOM 0 H PHE A 56 3.909 2.787 -6.607 1.00 0.00 H new ATOM 0 HA PHE A 56 1.738 2.012 -8.436 1.00 0.00 H new ATOM 0 HB2 PHE A 56 2.574 4.889 -7.904 1.00 0.00 H new ATOM 0 HB3 PHE A 56 1.338 4.348 -9.024 1.00 0.00 H new ATOM 0 HD1 PHE A 56 2.211 4.400 -5.401 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -0.887 4.097 -8.308 1.00 0.00 H new ATOM 0 HE1 PHE A 56 0.527 4.567 -3.621 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -2.574 4.266 -6.531 1.00 0.00 H new ATOM 0 HZ PHE A 56 -1.870 4.507 -4.183 1.00 0.00 H new ATOM 866 N ILE A 57 3.489 1.881 -10.165 1.00 0.00 N ATOM 867 CA ILE A 57 4.483 1.795 -11.227 1.00 0.00 C ATOM 868 C ILE A 57 4.665 3.142 -11.919 1.00 0.00 C ATOM 869 O ILE A 57 5.786 3.623 -12.076 1.00 0.00 O ATOM 870 CB ILE A 57 4.095 0.739 -12.278 1.00 0.00 C ATOM 871 CG1 ILE A 57 3.822 -0.607 -11.603 1.00 0.00 C ATOM 872 CG2 ILE A 57 5.194 0.601 -13.321 1.00 0.00 C ATOM 873 CD1 ILE A 57 2.385 -0.782 -11.163 1.00 0.00 C ATOM 0 H ILE A 57 2.729 1.206 -10.244 1.00 0.00 H new ATOM 0 HA ILE A 57 5.421 1.500 -10.758 1.00 0.00 H new ATOM 0 HB ILE A 57 3.184 1.065 -12.780 1.00 0.00 H new ATOM 0 HG12 ILE A 57 4.083 -1.410 -12.293 1.00 0.00 H new ATOM 0 HG13 ILE A 57 4.474 -0.708 -10.735 1.00 0.00 H new ATOM 0 HG21 ILE A 57 4.905 -0.149 -14.057 1.00 0.00 H new ATOM 0 HG22 ILE A 57 5.345 1.559 -13.819 1.00 0.00 H new ATOM 0 HG23 ILE A 57 6.120 0.295 -12.835 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.265 -1.758 -10.693 1.00 0.00 H new ATOM 0 HD12 ILE A 57 2.126 -0.001 -10.449 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.728 -0.713 -12.030 1.00 0.00 H new ATOM 885 N GLN A 58 3.554 3.745 -12.329 1.00 0.00 N ATOM 886 CA GLN A 58 3.591 5.037 -13.004 1.00 0.00 C ATOM 887 C GLN A 58 3.185 6.159 -12.054 1.00 0.00 C ATOM 888 O GLN A 58 2.680 5.907 -10.960 1.00 0.00 O ATOM 889 CB GLN A 58 2.666 5.026 -14.223 1.00 0.00 C ATOM 890 CG GLN A 58 3.068 4.012 -15.282 1.00 0.00 C ATOM 891 CD GLN A 58 4.358 4.383 -15.986 1.00 0.00 C ATOM 892 OE1 GLN A 58 5.353 4.722 -15.345 1.00 0.00 O ATOM 893 NE2 GLN A 58 4.348 4.320 -17.312 1.00 0.00 N ATOM 0 H GLN A 58 2.618 3.360 -12.206 1.00 0.00 H new ATOM 0 HA GLN A 58 4.614 5.217 -13.334 1.00 0.00 H new ATOM 0 HB2 GLN A 58 1.649 4.813 -13.895 1.00 0.00 H new ATOM 0 HB3 GLN A 58 2.655 6.020 -14.669 1.00 0.00 H new ATOM 0 HG2 GLN A 58 3.181 3.033 -14.817 1.00 0.00 H new ATOM 0 HG3 GLN A 58 2.269 3.925 -16.018 1.00 0.00 H new ATOM 0 HE21 GLN A 58 3.501 4.034 -17.803 1.00 0.00 H new ATOM 0 HE22 GLN A 58 5.188 4.558 -17.840 1.00 0.00 H new ATOM 902 N ARG A 59 3.411 7.398 -12.479 1.00 0.00 N ATOM 903 CA ARG A 59 3.071 8.558 -11.665 1.00 0.00 C ATOM 904 C ARG A 59 1.569 8.825 -11.699 1.00 0.00 C ATOM 905 O ARG A 59 0.945 9.055 -10.662 1.00 0.00 O ATOM 906 CB ARG A 59 3.829 9.793 -12.156 1.00 0.00 C ATOM 907 CG ARG A 59 3.895 10.914 -11.133 1.00 0.00 C ATOM 908 CD ARG A 59 4.527 12.167 -11.719 1.00 0.00 C ATOM 909 NE ARG A 59 5.975 12.190 -11.531 1.00 0.00 N ATOM 910 CZ ARG A 59 6.797 12.950 -12.246 1.00 0.00 C ATOM 911 NH1 ARG A 59 6.315 13.746 -13.192 1.00 0.00 N ATOM 912 NH2 ARG A 59 8.103 12.916 -12.016 1.00 0.00 N ATOM 0 H ARG A 59 3.828 7.624 -13.382 1.00 0.00 H new ATOM 0 HA ARG A 59 3.363 8.346 -10.636 1.00 0.00 H new ATOM 0 HB2 ARG A 59 4.843 9.502 -12.429 1.00 0.00 H new ATOM 0 HB3 ARG A 59 3.350 10.166 -13.061 1.00 0.00 H new ATOM 0 HG2 ARG A 59 2.890 11.144 -10.778 1.00 0.00 H new ATOM 0 HG3 ARG A 59 4.471 10.585 -10.268 1.00 0.00 H new ATOM 0 HD2 ARG A 59 4.299 12.224 -12.783 1.00 0.00 H new ATOM 0 HD3 ARG A 59 4.087 13.048 -11.251 1.00 0.00 H new ATOM 0 HE ARG A 59 6.377 11.590 -10.811 1.00 0.00 H new ATOM 0 HH11 ARG A 59 5.311 13.775 -13.371 1.00 0.00 H new ATOM 0 HH12 ARG A 59 6.948 14.329 -13.740 1.00 0.00 H new ATOM 0 HH21 ARG A 59 8.477 12.306 -11.289 1.00 0.00 H new ATOM 0 HH22 ARG A 59 8.733 13.500 -12.566 1.00 0.00 H new ATOM 926 N SER A 60 0.994 8.792 -12.897 1.00 0.00 N ATOM 927 CA SER A 60 -0.434 9.034 -13.066 1.00 0.00 C ATOM 928 C SER A 60 -1.252 8.108 -12.171 1.00 0.00 C ATOM 929 O SER A 60 -2.338 8.467 -11.714 1.00 0.00 O ATOM 930 CB SER A 60 -0.837 8.834 -14.529 1.00 0.00 C ATOM 931 OG SER A 60 -0.009 7.872 -15.159 1.00 0.00 O ATOM 0 H SER A 60 1.495 8.600 -13.765 1.00 0.00 H new ATOM 0 HA SER A 60 -0.639 10.065 -12.777 1.00 0.00 H new ATOM 0 HB2 SER A 60 -1.877 8.514 -14.582 1.00 0.00 H new ATOM 0 HB3 SER A 60 -0.768 9.783 -15.061 1.00 0.00 H new ATOM 0 HG SER A 60 -0.288 7.761 -16.092 1.00 0.00 H new ATOM 937 N HIS A 61 -0.723 6.914 -11.925 1.00 0.00 N ATOM 938 CA HIS A 61 -1.403 5.935 -11.084 1.00 0.00 C ATOM 939 C HIS A 61 -1.581 6.468 -9.666 1.00 0.00 C ATOM 940 O HIS A 61 -2.541 6.120 -8.977 1.00 0.00 O ATOM 941 CB HIS A 61 -0.617 4.624 -11.054 1.00 0.00 C ATOM 942 CG HIS A 61 -0.618 3.894 -12.362 1.00 0.00 C ATOM 943 ND1 HIS A 61 -0.822 4.340 -13.624 1.00 0.00 N flip ATOM 944 CD2 HIS A 61 -0.392 2.538 -12.468 1.00 0.00 C flip ATOM 945 CE1 HIS A 61 -0.714 3.256 -14.460 1.00 0.00 C flip ATOM 946 NE2 HIS A 61 -0.454 2.181 -13.738 1.00 0.00 N flip ATOM 0 H HIS A 61 0.174 6.601 -12.296 1.00 0.00 H new ATOM 0 HA HIS A 61 -2.389 5.749 -11.510 1.00 0.00 H new ATOM 0 HB2 HIS A 61 0.413 4.834 -10.766 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -1.037 3.976 -10.285 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -0.195 1.872 -11.641 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -0.824 3.279 -15.534 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -0.323 1.236 -14.100 1.00 0.00 H new ATOM 954 N LEU A 62 -0.651 7.312 -9.235 1.00 0.00 N ATOM 955 CA LEU A 62 -0.705 7.893 -7.898 1.00 0.00 C ATOM 956 C LEU A 62 -1.453 9.222 -7.911 1.00 0.00 C ATOM 957 O LEU A 62 -2.164 9.555 -6.962 1.00 0.00 O ATOM 958 CB LEU A 62 0.709 8.097 -7.352 1.00 0.00 C ATOM 959 CG LEU A 62 0.807 8.556 -5.897 1.00 0.00 C ATOM 960 CD1 LEU A 62 0.579 7.387 -4.951 1.00 0.00 C ATOM 961 CD2 LEU A 62 2.159 9.203 -5.631 1.00 0.00 C ATOM 0 H LEU A 62 0.150 7.610 -9.792 1.00 0.00 H new ATOM 0 HA LEU A 62 -1.243 7.201 -7.250 1.00 0.00 H new ATOM 0 HB2 LEU A 62 1.255 7.159 -7.454 1.00 0.00 H new ATOM 0 HB3 LEU A 62 1.216 8.831 -7.978 1.00 0.00 H new ATOM 0 HG LEU A 62 0.029 9.299 -5.718 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.653 7.733 -3.920 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.412 6.968 -5.123 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.333 6.621 -5.131 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.211 9.523 -4.590 1.00 0.00 H new ATOM 0 HD22 LEU A 62 2.952 8.482 -5.828 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.283 10.067 -6.283 1.00 0.00 H new ATOM 973 N ILE A 63 -1.290 9.976 -8.993 1.00 0.00 N ATOM 974 CA ILE A 63 -1.953 11.267 -9.131 1.00 0.00 C ATOM 975 C ILE A 63 -3.424 11.174 -8.739 1.00 0.00 C ATOM 976 O ILE A 63 -3.938 12.023 -8.012 1.00 0.00 O ATOM 977 CB ILE A 63 -1.850 11.802 -10.572 1.00 0.00 C ATOM 978 CG1 ILE A 63 -0.386 12.031 -10.951 1.00 0.00 C ATOM 979 CG2 ILE A 63 -2.648 13.089 -10.717 1.00 0.00 C ATOM 980 CD1 ILE A 63 -0.199 12.536 -12.364 1.00 0.00 C ATOM 0 H ILE A 63 -0.705 9.715 -9.787 1.00 0.00 H new ATOM 0 HA ILE A 63 -1.443 11.957 -8.459 1.00 0.00 H new ATOM 0 HB ILE A 63 -2.269 11.059 -11.251 1.00 0.00 H new ATOM 0 HG12 ILE A 63 0.053 12.748 -10.257 1.00 0.00 H new ATOM 0 HG13 ILE A 63 0.162 11.096 -10.833 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -2.566 13.455 -11.740 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -3.695 12.896 -10.484 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -2.256 13.840 -10.031 1.00 0.00 H new ATOM 0 HD11 ILE A 63 0.864 12.676 -12.563 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -0.607 11.810 -13.067 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -0.718 13.487 -12.482 1.00 0.00 H new ATOM 992 N GLY A 64 -4.096 10.135 -9.224 1.00 0.00 N ATOM 993 CA GLY A 64 -5.501 9.949 -8.912 1.00 0.00 C ATOM 994 C GLY A 64 -5.718 9.409 -7.512 1.00 0.00 C ATOM 995 O GLY A 64 -6.691 9.764 -6.846 1.00 0.00 O ATOM 0 H GLY A 64 -3.693 9.418 -9.828 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -6.022 10.901 -9.016 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -5.943 9.263 -9.635 1.00 0.00 H new ATOM 999 N HIS A 65 -4.810 8.548 -7.065 1.00 0.00 N ATOM 1000 CA HIS A 65 -4.907 7.957 -5.734 1.00 0.00 C ATOM 1001 C HIS A 65 -5.117 9.035 -4.675 1.00 0.00 C ATOM 1002 O HIS A 65 -5.823 8.821 -3.689 1.00 0.00 O ATOM 1003 CB HIS A 65 -3.645 7.153 -5.417 1.00 0.00 C ATOM 1004 CG HIS A 65 -3.560 6.713 -3.988 1.00 0.00 C ATOM 1005 ND1 HIS A 65 -4.557 5.998 -3.360 1.00 0.00 N ATOM 1006 CD2 HIS A 65 -2.586 6.888 -3.065 1.00 0.00 C ATOM 1007 CE1 HIS A 65 -4.202 5.754 -2.111 1.00 0.00 C ATOM 1008 NE2 HIS A 65 -3.009 6.283 -1.907 1.00 0.00 N ATOM 0 H HIS A 65 -3.999 8.244 -7.604 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.768 7.288 -5.722 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -3.612 6.275 -6.062 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -2.770 7.757 -5.656 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -1.650 7.407 -3.212 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -4.787 5.214 -1.381 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -2.487 6.248 -1.032 1.00 0.00 H new ATOM 1016 N HIS A 66 -4.499 10.193 -4.886 1.00 0.00 N ATOM 1017 CA HIS A 66 -4.619 11.305 -3.949 1.00 0.00 C ATOM 1018 C HIS A 66 -6.083 11.671 -3.725 1.00 0.00 C ATOM 1019 O HIS A 66 -6.464 12.107 -2.638 1.00 0.00 O ATOM 1020 CB HIS A 66 -3.850 12.521 -4.467 1.00 0.00 C ATOM 1021 CG HIS A 66 -2.375 12.447 -4.219 1.00 0.00 C ATOM 1022 ND1 HIS A 66 -1.545 11.562 -4.874 1.00 0.00 N ATOM 1023 CD2 HIS A 66 -1.581 13.155 -3.382 1.00 0.00 C ATOM 1024 CE1 HIS A 66 -0.305 11.728 -4.450 1.00 0.00 C ATOM 1025 NE2 HIS A 66 -0.300 12.690 -3.545 1.00 0.00 N ATOM 0 H HIS A 66 -3.911 10.386 -5.697 1.00 0.00 H new ATOM 0 HA HIS A 66 -4.191 10.993 -2.996 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -4.025 12.622 -5.538 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -4.245 13.419 -3.993 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -1.842 10.885 -5.576 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -1.897 13.940 -2.711 1.00 0.00 H new ATOM 0 HE1 HIS A 66 0.558 11.172 -4.786 1.00 0.00 H new ATOM 1033 N ARG A 67 -6.898 11.492 -4.759 1.00 0.00 N ATOM 1034 CA ARG A 67 -8.319 11.806 -4.675 1.00 0.00 C ATOM 1035 C ARG A 67 -9.094 10.654 -4.042 1.00 0.00 C ATOM 1036 O ARG A 67 -10.311 10.551 -4.196 1.00 0.00 O ATOM 1037 CB ARG A 67 -8.880 12.107 -6.067 1.00 0.00 C ATOM 1038 CG ARG A 67 -8.734 13.563 -6.480 1.00 0.00 C ATOM 1039 CD ARG A 67 -7.374 13.831 -7.104 1.00 0.00 C ATOM 1040 NE ARG A 67 -7.167 15.251 -7.375 1.00 0.00 N ATOM 1041 CZ ARG A 67 -6.009 15.762 -7.777 1.00 0.00 C ATOM 1042 NH1 ARG A 67 -4.958 14.972 -7.953 1.00 0.00 N ATOM 1043 NH2 ARG A 67 -5.899 17.065 -8.003 1.00 0.00 N ATOM 0 H ARG A 67 -6.599 11.131 -5.665 1.00 0.00 H new ATOM 0 HA ARG A 67 -8.434 12.688 -4.045 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -8.372 11.478 -6.798 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -9.935 11.835 -6.091 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -9.519 13.821 -7.191 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -8.869 14.205 -5.609 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -6.591 13.472 -6.436 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -7.284 13.268 -8.033 1.00 0.00 H new ATOM 0 HE ARG A 67 -7.956 15.886 -7.249 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -5.038 13.970 -7.780 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -4.070 15.366 -8.262 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -6.705 17.676 -7.868 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -5.009 17.456 -8.312 1.00 0.00 H new ATOM 1057 N VAL A 68 -8.380 9.789 -3.328 1.00 0.00 N ATOM 1058 CA VAL A 68 -8.999 8.645 -2.670 1.00 0.00 C ATOM 1059 C VAL A 68 -9.142 8.883 -1.171 1.00 0.00 C ATOM 1060 O VAL A 68 -10.156 8.531 -0.569 1.00 0.00 O ATOM 1061 CB VAL A 68 -8.186 7.357 -2.899 1.00 0.00 C ATOM 1062 CG1 VAL A 68 -8.878 6.166 -2.254 1.00 0.00 C ATOM 1063 CG2 VAL A 68 -7.973 7.120 -4.387 1.00 0.00 C ATOM 0 H VAL A 68 -7.372 9.859 -3.191 1.00 0.00 H new ATOM 0 HA VAL A 68 -9.988 8.524 -3.111 1.00 0.00 H new ATOM 0 HB VAL A 68 -7.209 7.476 -2.430 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -8.289 5.265 -2.427 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -8.973 6.337 -1.182 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -9.869 6.040 -2.691 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -7.397 6.206 -4.531 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -8.939 7.022 -4.882 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.430 7.962 -4.816 1.00 0.00 H new