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 60 SER OG : rot 180:sc= -0.011 USER MOD Set 1.2: A 61 HIS :FLIP no HD1:sc= -1.41 F(o=-2.3!,f=-1.4) USER MOD Set 2.1: A 49 CYS SG : rot 120:sc= 0.219 USER MOD Set 2.2: A 52 CYS SG : rot -61:sc= -1.36 USER MOD Set 2.3: A 65 HIS : no HD1:sc= 0.151 K(o=-0.99,f=-3) USER MOD Set 3.1: A 21 CYS SG : rot 30:sc= -1.5 USER MOD Set 3.2: A 24 CYS SG : rot -108:sc= 0.327 USER MOD Set 3.3: A 37 HIS : no HD1:sc= -1.07 K(o=-1.3,f=-9.6) USER MOD Set 3.4: A 40 THR OG1 : rot -86:sc= 1.23 USER MOD Set 3.5: A 41 HIS : no HE2:sc= -0.313 X(o=-1.3,f=-1.6) USER MOD Set 4.1: A 30 HIS : no HD1:sc= -0.0187 K(o=-0.019,f=-1) USER MOD Set 4.2: A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -172:sc= -0.606 (180deg=-0.626) 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 31 SER OG : rot 180:sc= -0.157 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 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 174:sc= 0.308 (180deg=0.291) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : A 66 HIS : no HD1:sc= -0.95 X(o=-0.95,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 285 N TYR A 19 10.066 8.877 15.028 1.00 0.00 N ATOM 286 CA TYR A 19 10.601 8.414 13.753 1.00 0.00 C ATOM 287 C TYR A 19 9.576 7.567 13.006 1.00 0.00 C ATOM 288 O TYR A 19 9.402 6.383 13.296 1.00 0.00 O ATOM 289 CB TYR A 19 11.881 7.607 13.976 1.00 0.00 C ATOM 290 CG TYR A 19 12.986 8.396 14.642 1.00 0.00 C ATOM 291 CD1 TYR A 19 13.042 8.521 16.024 1.00 0.00 C ATOM 292 CD2 TYR A 19 13.975 9.017 13.888 1.00 0.00 C ATOM 293 CE1 TYR A 19 14.049 9.242 16.637 1.00 0.00 C ATOM 294 CE2 TYR A 19 14.987 9.738 14.491 1.00 0.00 C ATOM 295 CZ TYR A 19 15.019 9.848 15.866 1.00 0.00 C ATOM 296 OH TYR A 19 16.025 10.565 16.472 1.00 0.00 O ATOM 0 HA TYR A 19 10.832 9.290 13.146 1.00 0.00 H new ATOM 0 HB2 TYR A 19 11.649 6.735 14.588 1.00 0.00 H new ATOM 0 HB3 TYR A 19 12.239 7.236 13.015 1.00 0.00 H new ATOM 0 HD1 TYR A 19 12.285 8.046 16.631 1.00 0.00 H new ATOM 0 HD2 TYR A 19 13.952 8.934 12.811 1.00 0.00 H new ATOM 0 HE1 TYR A 19 14.076 9.330 17.713 1.00 0.00 H new ATOM 0 HE2 TYR A 19 15.749 10.213 13.890 1.00 0.00 H new ATOM 0 HH TYR A 19 16.627 10.927 15.788 1.00 0.00 H new ATOM 306 N LYS A 20 8.900 8.181 12.042 1.00 0.00 N ATOM 307 CA LYS A 20 7.892 7.485 11.250 1.00 0.00 C ATOM 308 C LYS A 20 8.326 7.375 9.792 1.00 0.00 C ATOM 309 O LYS A 20 9.121 8.181 9.308 1.00 0.00 O ATOM 310 CB LYS A 20 6.550 8.215 11.340 1.00 0.00 C ATOM 311 CG LYS A 20 5.390 7.430 10.751 1.00 0.00 C ATOM 312 CD LYS A 20 4.065 8.137 10.979 1.00 0.00 C ATOM 313 CE LYS A 20 2.998 7.648 10.011 1.00 0.00 C ATOM 314 NZ LYS A 20 3.093 8.330 8.691 1.00 0.00 N ATOM 0 H LYS A 20 9.032 9.160 11.789 1.00 0.00 H new ATOM 0 HA LYS A 20 7.779 6.479 11.654 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.335 8.435 12.386 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.631 9.171 10.823 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.550 7.291 9.682 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.356 6.438 11.200 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.733 7.968 12.003 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.200 9.212 10.861 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.100 6.572 9.872 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.011 7.822 10.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.272 8.072 8.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.107 9.360 8.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.966 8.035 8.210 1.00 0.00 H new ATOM 328 N CYS A 21 7.798 6.374 9.096 1.00 0.00 N ATOM 329 CA CYS A 21 8.130 6.159 7.693 1.00 0.00 C ATOM 330 C CYS A 21 7.005 6.651 6.787 1.00 0.00 C ATOM 331 O CYS A 21 6.205 5.859 6.288 1.00 0.00 O ATOM 332 CB CYS A 21 8.399 4.676 7.432 1.00 0.00 C ATOM 333 SG CYS A 21 9.332 4.347 5.903 1.00 0.00 S ATOM 0 H CYS A 21 7.138 5.698 9.481 1.00 0.00 H new ATOM 0 HA CYS A 21 9.031 6.729 7.467 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.950 4.264 8.277 1.00 0.00 H new ATOM 0 HB3 CYS A 21 7.447 4.148 7.384 1.00 0.00 H new ATOM 0 HG CYS A 21 10.118 5.351 5.649 1.00 0.00 H new ATOM 338 N ASP A 22 6.950 7.961 6.578 1.00 0.00 N ATOM 339 CA ASP A 22 5.925 8.559 5.731 1.00 0.00 C ATOM 340 C ASP A 22 5.635 7.674 4.523 1.00 0.00 C ATOM 341 O ASP A 22 4.508 7.630 4.030 1.00 0.00 O ATOM 342 CB ASP A 22 6.362 9.949 5.268 1.00 0.00 C ATOM 343 CG ASP A 22 5.998 11.033 6.264 1.00 0.00 C ATOM 344 OD1 ASP A 22 6.558 11.023 7.380 1.00 0.00 O ATOM 345 OD2 ASP A 22 5.153 11.889 5.929 1.00 0.00 O ATOM 0 H ASP A 22 7.604 8.630 6.984 1.00 0.00 H new ATOM 0 HA ASP A 22 5.012 8.652 6.319 1.00 0.00 H new ATOM 0 HB2 ASP A 22 7.440 9.953 5.109 1.00 0.00 H new ATOM 0 HB3 ASP A 22 5.897 10.171 4.307 1.00 0.00 H new ATOM 350 N GLU A 23 6.660 6.973 4.049 1.00 0.00 N ATOM 351 CA GLU A 23 6.515 6.091 2.897 1.00 0.00 C ATOM 352 C GLU A 23 5.304 5.177 3.061 1.00 0.00 C ATOM 353 O GLU A 23 4.425 5.131 2.200 1.00 0.00 O ATOM 354 CB GLU A 23 7.780 5.252 2.706 1.00 0.00 C ATOM 355 CG GLU A 23 8.914 6.006 2.033 1.00 0.00 C ATOM 356 CD GLU A 23 8.505 6.615 0.706 1.00 0.00 C ATOM 357 OE1 GLU A 23 7.516 6.135 0.113 1.00 0.00 O ATOM 358 OE2 GLU A 23 9.173 7.571 0.262 1.00 0.00 O ATOM 0 H GLU A 23 7.600 6.999 4.445 1.00 0.00 H new ATOM 0 HA GLU A 23 6.363 6.711 2.014 1.00 0.00 H new ATOM 0 HB2 GLU A 23 8.119 4.895 3.678 1.00 0.00 H new ATOM 0 HB3 GLU A 23 7.536 4.372 2.110 1.00 0.00 H new ATOM 0 HG2 GLU A 23 9.265 6.795 2.698 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.752 5.327 1.874 1.00 0.00 H new ATOM 365 N CYS A 24 5.266 4.449 4.172 1.00 0.00 N ATOM 366 CA CYS A 24 4.165 3.535 4.451 1.00 0.00 C ATOM 367 C CYS A 24 3.305 4.052 5.600 1.00 0.00 C ATOM 368 O CYS A 24 2.079 4.081 5.508 1.00 0.00 O ATOM 369 CB CYS A 24 4.704 2.143 4.789 1.00 0.00 C ATOM 370 SG CYS A 24 6.168 2.156 5.872 1.00 0.00 S ATOM 0 H CYS A 24 5.986 4.474 4.894 1.00 0.00 H new ATOM 0 HA CYS A 24 3.544 3.471 3.557 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.914 1.566 5.270 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.955 1.627 3.862 1.00 0.00 H new ATOM 0 HG CYS A 24 7.218 1.815 5.186 1.00 0.00 H new ATOM 375 N GLY A 25 3.959 4.462 6.683 1.00 0.00 N ATOM 376 CA GLY A 25 3.239 4.973 7.835 1.00 0.00 C ATOM 377 C GLY A 25 3.521 4.178 9.095 1.00 0.00 C ATOM 378 O GLY A 25 2.650 4.030 9.953 1.00 0.00 O ATOM 0 H GLY A 25 4.974 4.449 6.783 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.513 6.015 7.998 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.169 4.953 7.629 1.00 0.00 H new ATOM 382 N LYS A 26 4.741 3.664 9.207 1.00 0.00 N ATOM 383 CA LYS A 26 5.137 2.879 10.371 1.00 0.00 C ATOM 384 C LYS A 26 6.047 3.689 11.289 1.00 0.00 C ATOM 385 O LYS A 26 6.750 4.594 10.840 1.00 0.00 O ATOM 386 CB LYS A 26 5.848 1.598 9.929 1.00 0.00 C ATOM 387 CG LYS A 26 5.663 0.438 10.892 1.00 0.00 C ATOM 388 CD LYS A 26 6.261 -0.845 10.339 1.00 0.00 C ATOM 389 CE LYS A 26 5.590 -2.074 10.933 1.00 0.00 C ATOM 390 NZ LYS A 26 6.039 -2.331 12.329 1.00 0.00 N ATOM 0 H LYS A 26 5.473 3.777 8.506 1.00 0.00 H new ATOM 0 HA LYS A 26 4.236 2.614 10.924 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.477 1.307 8.946 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.913 1.802 9.820 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.132 0.678 11.846 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.601 0.291 11.087 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.154 -0.859 9.254 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.329 -0.872 10.555 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.508 -1.940 10.918 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.812 -2.944 10.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.559 -3.177 12.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.068 -2.484 12.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.805 -1.512 12.925 1.00 0.00 H new ATOM 404 N SER A 27 6.030 3.355 12.575 1.00 0.00 N ATOM 405 CA SER A 27 6.853 4.053 13.556 1.00 0.00 C ATOM 406 C SER A 27 7.709 3.068 14.347 1.00 0.00 C ATOM 407 O SER A 27 7.250 1.987 14.718 1.00 0.00 O ATOM 408 CB SER A 27 5.971 4.860 14.511 1.00 0.00 C ATOM 409 OG SER A 27 5.162 4.006 15.303 1.00 0.00 O ATOM 0 H SER A 27 5.456 2.606 12.962 1.00 0.00 H new ATOM 0 HA SER A 27 7.514 4.734 13.020 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.597 5.475 15.157 1.00 0.00 H new ATOM 0 HB3 SER A 27 5.338 5.539 13.940 1.00 0.00 H new ATOM 0 HG SER A 27 4.609 4.546 15.906 1.00 0.00 H new ATOM 415 N PHE A 28 8.956 3.449 14.600 1.00 0.00 N ATOM 416 CA PHE A 28 9.878 2.600 15.345 1.00 0.00 C ATOM 417 C PHE A 28 10.424 3.331 16.568 1.00 0.00 C ATOM 418 O PHE A 28 10.649 4.540 16.532 1.00 0.00 O ATOM 419 CB PHE A 28 11.034 2.153 14.447 1.00 0.00 C ATOM 420 CG PHE A 28 10.583 1.512 13.165 1.00 0.00 C ATOM 421 CD1 PHE A 28 9.995 2.270 12.166 1.00 0.00 C ATOM 422 CD2 PHE A 28 10.748 0.152 12.960 1.00 0.00 C ATOM 423 CE1 PHE A 28 9.579 1.683 10.985 1.00 0.00 C ATOM 424 CE2 PHE A 28 10.335 -0.440 11.782 1.00 0.00 C ATOM 425 CZ PHE A 28 9.749 0.326 10.793 1.00 0.00 C ATOM 0 H PHE A 28 9.352 4.340 14.300 1.00 0.00 H new ATOM 0 HA PHE A 28 9.329 1.721 15.683 1.00 0.00 H new ATOM 0 HB2 PHE A 28 11.657 3.016 14.213 1.00 0.00 H new ATOM 0 HB3 PHE A 28 11.659 1.449 14.996 1.00 0.00 H new ATOM 0 HD1 PHE A 28 9.860 3.332 12.311 1.00 0.00 H new ATOM 0 HD2 PHE A 28 11.205 -0.452 13.730 1.00 0.00 H new ATOM 0 HE1 PHE A 28 9.122 2.285 10.214 1.00 0.00 H new ATOM 0 HE2 PHE A 28 10.470 -1.501 11.634 1.00 0.00 H new ATOM 0 HZ PHE A 28 9.425 -0.135 9.872 1.00 0.00 H new ATOM 435 N SER A 29 10.633 2.588 17.651 1.00 0.00 N ATOM 436 CA SER A 29 11.147 3.165 18.887 1.00 0.00 C ATOM 437 C SER A 29 12.539 3.752 18.674 1.00 0.00 C ATOM 438 O SER A 29 12.850 4.838 19.164 1.00 0.00 O ATOM 439 CB SER A 29 11.190 2.106 19.990 1.00 0.00 C ATOM 440 OG SER A 29 9.910 1.535 20.199 1.00 0.00 O ATOM 0 H SER A 29 10.454 1.585 17.697 1.00 0.00 H new ATOM 0 HA SER A 29 10.476 3.968 19.191 1.00 0.00 H new ATOM 0 HB2 SER A 29 11.901 1.325 19.721 1.00 0.00 H new ATOM 0 HB3 SER A 29 11.547 2.556 20.917 1.00 0.00 H new ATOM 0 HG SER A 29 9.965 0.860 20.907 1.00 0.00 H new ATOM 446 N HIS A 30 13.376 3.024 17.940 1.00 0.00 N ATOM 447 CA HIS A 30 14.736 3.471 17.662 1.00 0.00 C ATOM 448 C HIS A 30 14.898 3.830 16.188 1.00 0.00 C ATOM 449 O HIS A 30 14.459 3.091 15.307 1.00 0.00 O ATOM 450 CB HIS A 30 15.741 2.386 18.048 1.00 0.00 C ATOM 451 CG HIS A 30 17.065 2.927 18.493 1.00 0.00 C ATOM 452 ND1 HIS A 30 18.086 3.232 17.617 1.00 0.00 N ATOM 453 CD2 HIS A 30 17.532 3.219 19.729 1.00 0.00 C ATOM 454 CE1 HIS A 30 19.124 3.687 18.296 1.00 0.00 C ATOM 455 NE2 HIS A 30 18.814 3.689 19.580 1.00 0.00 N ATOM 0 H HIS A 30 13.136 2.123 17.528 1.00 0.00 H new ATOM 0 HA HIS A 30 14.929 4.362 18.259 1.00 0.00 H new ATOM 0 HB2 HIS A 30 15.318 1.779 18.848 1.00 0.00 H new ATOM 0 HB3 HIS A 30 15.896 1.726 17.195 1.00 0.00 H new ATOM 0 HD2 HIS A 30 16.996 3.104 20.660 1.00 0.00 H new ATOM 0 HE1 HIS A 30 20.066 4.004 17.873 1.00 0.00 H new ATOM 0 HE2 HIS A 30 19.427 3.990 20.338 1.00 0.00 H new ATOM 463 N SER A 31 15.531 4.969 15.927 1.00 0.00 N ATOM 464 CA SER A 31 15.748 5.428 14.560 1.00 0.00 C ATOM 465 C SER A 31 16.530 4.393 13.757 1.00 0.00 C ATOM 466 O SER A 31 16.085 3.946 12.699 1.00 0.00 O ATOM 467 CB SER A 31 16.496 6.762 14.560 1.00 0.00 C ATOM 468 OG SER A 31 17.743 6.648 15.224 1.00 0.00 O ATOM 0 H SER A 31 15.903 5.591 16.645 1.00 0.00 H new ATOM 0 HA SER A 31 14.774 5.566 14.091 1.00 0.00 H new ATOM 0 HB2 SER A 31 16.656 7.093 13.534 1.00 0.00 H new ATOM 0 HB3 SER A 31 15.888 7.523 15.049 1.00 0.00 H new ATOM 0 HG SER A 31 18.202 7.514 15.209 1.00 0.00 H new ATOM 474 N SER A 32 17.698 4.016 14.267 1.00 0.00 N ATOM 475 CA SER A 32 18.545 3.037 13.597 1.00 0.00 C ATOM 476 C SER A 32 17.703 1.937 12.959 1.00 0.00 C ATOM 477 O SER A 32 17.924 1.559 11.808 1.00 0.00 O ATOM 478 CB SER A 32 19.537 2.426 14.588 1.00 0.00 C ATOM 479 OG SER A 32 20.448 3.401 15.064 1.00 0.00 O ATOM 0 H SER A 32 18.079 4.374 15.143 1.00 0.00 H new ATOM 0 HA SER A 32 19.098 3.550 12.810 1.00 0.00 H new ATOM 0 HB2 SER A 32 18.995 1.989 15.427 1.00 0.00 H new ATOM 0 HB3 SER A 32 20.085 1.616 14.106 1.00 0.00 H new ATOM 0 HG SER A 32 21.070 2.986 15.697 1.00 0.00 H new ATOM 485 N ASP A 33 16.737 1.427 13.714 1.00 0.00 N ATOM 486 CA ASP A 33 15.860 0.370 13.224 1.00 0.00 C ATOM 487 C ASP A 33 15.081 0.836 11.998 1.00 0.00 C ATOM 488 O ASP A 33 14.977 0.115 11.004 1.00 0.00 O ATOM 489 CB ASP A 33 14.890 -0.069 14.323 1.00 0.00 C ATOM 490 CG ASP A 33 15.498 -1.101 15.253 1.00 0.00 C ATOM 491 OD1 ASP A 33 16.725 -1.046 15.479 1.00 0.00 O ATOM 492 OD2 ASP A 33 14.747 -1.962 15.754 1.00 0.00 O ATOM 0 H ASP A 33 16.541 1.728 14.669 1.00 0.00 H new ATOM 0 HA ASP A 33 16.480 -0.479 12.938 1.00 0.00 H new ATOM 0 HB2 ASP A 33 14.583 0.802 14.902 1.00 0.00 H new ATOM 0 HB3 ASP A 33 13.990 -0.481 13.866 1.00 0.00 H new ATOM 497 N LEU A 34 14.534 2.044 12.075 1.00 0.00 N ATOM 498 CA LEU A 34 13.763 2.606 10.971 1.00 0.00 C ATOM 499 C LEU A 34 14.587 2.632 9.688 1.00 0.00 C ATOM 500 O LEU A 34 14.089 2.301 8.612 1.00 0.00 O ATOM 501 CB LEU A 34 13.295 4.021 11.319 1.00 0.00 C ATOM 502 CG LEU A 34 12.653 4.814 10.180 1.00 0.00 C ATOM 503 CD1 LEU A 34 11.426 4.088 9.650 1.00 0.00 C ATOM 504 CD2 LEU A 34 12.286 6.215 10.647 1.00 0.00 C ATOM 0 H LEU A 34 14.610 2.653 12.890 1.00 0.00 H new ATOM 0 HA LEU A 34 12.892 1.971 10.808 1.00 0.00 H new ATOM 0 HB2 LEU A 34 12.578 3.954 12.138 1.00 0.00 H new ATOM 0 HB3 LEU A 34 14.151 4.584 11.690 1.00 0.00 H new ATOM 0 HG LEU A 34 13.377 4.901 9.370 1.00 0.00 H new ATOM 0 HD11 LEU A 34 10.982 4.667 8.840 1.00 0.00 H new ATOM 0 HD12 LEU A 34 11.717 3.106 9.277 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.698 3.970 10.453 1.00 0.00 H new ATOM 0 HD21 LEU A 34 11.830 6.765 9.824 1.00 0.00 H new ATOM 0 HD22 LEU A 34 11.580 6.149 11.475 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.185 6.735 10.978 1.00 0.00 H new ATOM 516 N SER A 35 15.851 3.023 9.811 1.00 0.00 N ATOM 517 CA SER A 35 16.745 3.093 8.660 1.00 0.00 C ATOM 518 C SER A 35 16.713 1.789 7.868 1.00 0.00 C ATOM 519 O SER A 35 16.538 1.794 6.649 1.00 0.00 O ATOM 520 CB SER A 35 18.174 3.391 9.116 1.00 0.00 C ATOM 521 OG SER A 35 19.088 3.274 8.039 1.00 0.00 O ATOM 0 H SER A 35 16.280 3.296 10.695 1.00 0.00 H new ATOM 0 HA SER A 35 16.402 3.900 8.012 1.00 0.00 H new ATOM 0 HB2 SER A 35 18.224 4.397 9.532 1.00 0.00 H new ATOM 0 HB3 SER A 35 18.456 2.703 9.913 1.00 0.00 H new ATOM 0 HG SER A 35 19.994 3.471 8.356 1.00 0.00 H new ATOM 527 N LYS A 36 16.883 0.674 8.569 1.00 0.00 N ATOM 528 CA LYS A 36 16.873 -0.639 7.934 1.00 0.00 C ATOM 529 C LYS A 36 15.511 -0.932 7.313 1.00 0.00 C ATOM 530 O LYS A 36 15.424 -1.488 6.218 1.00 0.00 O ATOM 531 CB LYS A 36 17.225 -1.724 8.954 1.00 0.00 C ATOM 532 CG LYS A 36 18.627 -1.591 9.525 1.00 0.00 C ATOM 533 CD LYS A 36 18.717 -2.178 10.923 1.00 0.00 C ATOM 534 CE LYS A 36 20.123 -2.052 11.490 1.00 0.00 C ATOM 535 NZ LYS A 36 20.262 -2.764 12.791 1.00 0.00 N ATOM 0 H LYS A 36 17.030 0.653 9.578 1.00 0.00 H new ATOM 0 HA LYS A 36 17.621 -0.638 7.141 1.00 0.00 H new ATOM 0 HB2 LYS A 36 16.504 -1.690 9.771 1.00 0.00 H new ATOM 0 HB3 LYS A 36 17.125 -2.701 8.481 1.00 0.00 H new ATOM 0 HG2 LYS A 36 19.337 -2.097 8.871 1.00 0.00 H new ATOM 0 HG3 LYS A 36 18.912 -0.539 9.552 1.00 0.00 H new ATOM 0 HD2 LYS A 36 18.012 -1.668 11.579 1.00 0.00 H new ATOM 0 HD3 LYS A 36 18.426 -3.228 10.897 1.00 0.00 H new ATOM 0 HE2 LYS A 36 20.840 -2.457 10.776 1.00 0.00 H new ATOM 0 HE3 LYS A 36 20.367 -0.998 11.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 21.234 -2.655 13.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 19.595 -2.361 13.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 20.054 -3.774 12.658 1.00 0.00 H new ATOM 549 N HIS A 37 14.450 -0.554 8.019 1.00 0.00 N ATOM 550 CA HIS A 37 13.092 -0.775 7.535 1.00 0.00 C ATOM 551 C HIS A 37 12.914 -0.200 6.133 1.00 0.00 C ATOM 552 O HIS A 37 12.480 -0.897 5.217 1.00 0.00 O ATOM 553 CB HIS A 37 12.079 -0.144 8.490 1.00 0.00 C ATOM 554 CG HIS A 37 10.801 0.264 7.824 1.00 0.00 C ATOM 555 ND1 HIS A 37 9.781 -0.621 7.546 1.00 0.00 N ATOM 556 CD2 HIS A 37 10.381 1.472 7.381 1.00 0.00 C ATOM 557 CE1 HIS A 37 8.789 0.025 6.959 1.00 0.00 C ATOM 558 NE2 HIS A 37 9.127 1.297 6.848 1.00 0.00 N ATOM 0 H HIS A 37 14.504 -0.094 8.928 1.00 0.00 H new ATOM 0 HA HIS A 37 12.919 -1.850 7.492 1.00 0.00 H new ATOM 0 HB2 HIS A 37 11.854 -0.852 9.287 1.00 0.00 H new ATOM 0 HB3 HIS A 37 12.530 0.731 8.959 1.00 0.00 H new ATOM 0 HD2 HIS A 37 10.930 2.401 7.436 1.00 0.00 H new ATOM 0 HE1 HIS A 37 7.859 -0.413 6.626 1.00 0.00 H new ATOM 0 HE2 HIS A 37 8.551 2.030 6.434 1.00 0.00 H new ATOM 566 N ARG A 38 13.252 1.075 5.975 1.00 0.00 N ATOM 567 CA ARG A 38 13.128 1.744 4.686 1.00 0.00 C ATOM 568 C ARG A 38 13.607 0.839 3.555 1.00 0.00 C ATOM 569 O ARG A 38 13.034 0.834 2.465 1.00 0.00 O ATOM 570 CB ARG A 38 13.929 3.047 4.684 1.00 0.00 C ATOM 571 CG ARG A 38 13.113 4.264 5.089 1.00 0.00 C ATOM 572 CD ARG A 38 12.947 4.346 6.599 1.00 0.00 C ATOM 573 NE ARG A 38 14.015 5.119 7.226 1.00 0.00 N ATOM 574 CZ ARG A 38 14.136 6.437 7.107 1.00 0.00 C ATOM 575 NH1 ARG A 38 13.259 7.123 6.387 1.00 0.00 N ATOM 576 NH2 ARG A 38 15.135 7.070 7.708 1.00 0.00 N ATOM 0 H ARG A 38 13.614 1.666 6.724 1.00 0.00 H new ATOM 0 HA ARG A 38 12.075 1.973 4.524 1.00 0.00 H new ATOM 0 HB2 ARG A 38 14.775 2.945 5.364 1.00 0.00 H new ATOM 0 HB3 ARG A 38 14.339 3.210 3.687 1.00 0.00 H new ATOM 0 HG2 ARG A 38 13.601 5.168 4.726 1.00 0.00 H new ATOM 0 HG3 ARG A 38 12.132 4.220 4.616 1.00 0.00 H new ATOM 0 HD2 ARG A 38 11.985 4.801 6.834 1.00 0.00 H new ATOM 0 HD3 ARG A 38 12.934 3.340 7.017 1.00 0.00 H new ATOM 0 HE ARG A 38 14.706 4.620 7.786 1.00 0.00 H new ATOM 0 HH11 ARG A 38 12.490 6.639 5.923 1.00 0.00 H new ATOM 0 HH12 ARG A 38 13.353 8.135 6.297 1.00 0.00 H new ATOM 0 HH21 ARG A 38 15.811 6.545 8.262 1.00 0.00 H new ATOM 0 HH22 ARG A 38 15.227 8.082 7.616 1.00 0.00 H new ATOM 590 N ARG A 39 14.661 0.074 3.822 1.00 0.00 N ATOM 591 CA ARG A 39 15.218 -0.834 2.827 1.00 0.00 C ATOM 592 C ARG A 39 14.109 -1.542 2.055 1.00 0.00 C ATOM 593 O ARG A 39 14.132 -1.601 0.825 1.00 0.00 O ATOM 594 CB ARG A 39 16.126 -1.866 3.498 1.00 0.00 C ATOM 595 CG ARG A 39 17.309 -1.253 4.229 1.00 0.00 C ATOM 596 CD ARG A 39 18.343 -0.708 3.256 1.00 0.00 C ATOM 597 NE ARG A 39 19.344 -1.711 2.902 1.00 0.00 N ATOM 598 CZ ARG A 39 20.424 -1.961 3.633 1.00 0.00 C ATOM 599 NH1 ARG A 39 20.642 -1.285 4.753 1.00 0.00 N ATOM 600 NH2 ARG A 39 21.289 -2.889 3.245 1.00 0.00 N ATOM 0 H ARG A 39 15.146 0.065 4.719 1.00 0.00 H new ATOM 0 HA ARG A 39 15.807 -0.245 2.124 1.00 0.00 H new ATOM 0 HB2 ARG A 39 15.537 -2.451 4.204 1.00 0.00 H new ATOM 0 HB3 ARG A 39 16.496 -2.558 2.742 1.00 0.00 H new ATOM 0 HG2 ARG A 39 16.960 -0.450 4.879 1.00 0.00 H new ATOM 0 HG3 ARG A 39 17.771 -2.004 4.870 1.00 0.00 H new ATOM 0 HD2 ARG A 39 17.842 -0.361 2.352 1.00 0.00 H new ATOM 0 HD3 ARG A 39 18.837 0.157 3.699 1.00 0.00 H new ATOM 0 HE ARG A 39 19.206 -2.249 2.046 1.00 0.00 H new ATOM 0 HH11 ARG A 39 19.979 -0.571 5.055 1.00 0.00 H new ATOM 0 HH12 ARG A 39 21.472 -1.479 5.312 1.00 0.00 H new ATOM 0 HH21 ARG A 39 21.125 -3.411 2.384 1.00 0.00 H new ATOM 0 HH22 ARG A 39 22.118 -3.080 3.807 1.00 0.00 H new ATOM 614 N THR A 40 13.136 -2.078 2.786 1.00 0.00 N ATOM 615 CA THR A 40 12.019 -2.784 2.171 1.00 0.00 C ATOM 616 C THR A 40 11.582 -2.102 0.880 1.00 0.00 C ATOM 617 O THR A 40 11.497 -2.738 -0.172 1.00 0.00 O ATOM 618 CB THR A 40 10.814 -2.868 3.127 1.00 0.00 C ATOM 619 OG1 THR A 40 10.530 -1.575 3.672 1.00 0.00 O ATOM 620 CG2 THR A 40 11.086 -3.852 4.255 1.00 0.00 C ATOM 0 H THR A 40 13.099 -2.036 3.804 1.00 0.00 H new ATOM 0 HA THR A 40 12.367 -3.792 1.946 1.00 0.00 H new ATOM 0 HB THR A 40 9.952 -3.219 2.560 1.00 0.00 H new ATOM 0 HG1 THR A 40 11.078 -1.429 4.471 1.00 0.00 H new ATOM 0 HG21 THR A 40 10.221 -3.894 4.917 1.00 0.00 H new ATOM 0 HG22 THR A 40 11.272 -4.842 3.838 1.00 0.00 H new ATOM 0 HG23 THR A 40 11.960 -3.526 4.819 1.00 0.00 H new ATOM 628 N HIS A 41 11.306 -0.805 0.965 1.00 0.00 N ATOM 629 CA HIS A 41 10.879 -0.036 -0.199 1.00 0.00 C ATOM 630 C HIS A 41 12.004 0.069 -1.224 1.00 0.00 C ATOM 631 O HIS A 41 11.888 -0.432 -2.343 1.00 0.00 O ATOM 632 CB HIS A 41 10.427 1.362 0.224 1.00 0.00 C ATOM 633 CG HIS A 41 9.469 1.358 1.376 1.00 0.00 C ATOM 634 ND1 HIS A 41 8.108 1.199 1.222 1.00 0.00 N ATOM 635 CD2 HIS A 41 9.683 1.494 2.706 1.00 0.00 C ATOM 636 CE1 HIS A 41 7.526 1.239 2.407 1.00 0.00 C ATOM 637 NE2 HIS A 41 8.460 1.417 3.325 1.00 0.00 N ATOM 0 H HIS A 41 11.370 -0.264 1.827 1.00 0.00 H new ATOM 0 HA HIS A 41 10.040 -0.557 -0.659 1.00 0.00 H new ATOM 0 HB2 HIS A 41 11.303 1.953 0.492 1.00 0.00 H new ATOM 0 HB3 HIS A 41 9.958 1.856 -0.627 1.00 0.00 H new ATOM 0 HD1 HIS A 41 7.626 1.071 0.332 1.00 0.00 H new ATOM 0 HD2 HIS A 41 10.638 1.637 3.190 1.00 0.00 H new ATOM 0 HE1 HIS A 41 6.467 1.143 2.594 1.00 0.00 H new ATOM 703 N PRO A 46 8.448 2.255 -5.226 1.00 0.00 N ATOM 704 CA PRO A 46 8.676 3.240 -4.165 1.00 0.00 C ATOM 705 C PRO A 46 7.433 4.070 -3.867 1.00 0.00 C ATOM 706 O PRO A 46 7.419 4.873 -2.934 1.00 0.00 O ATOM 707 CB PRO A 46 9.786 4.126 -4.737 1.00 0.00 C ATOM 708 CG PRO A 46 9.652 3.995 -6.215 1.00 0.00 C ATOM 709 CD PRO A 46 9.170 2.593 -6.464 1.00 0.00 C ATOM 0 HA PRO A 46 8.934 2.766 -3.218 1.00 0.00 H new ATOM 0 HB2 PRO A 46 9.669 5.162 -4.419 1.00 0.00 H new ATOM 0 HB3 PRO A 46 10.769 3.798 -4.398 1.00 0.00 H new ATOM 0 HG2 PRO A 46 8.946 4.726 -6.609 1.00 0.00 H new ATOM 0 HG3 PRO A 46 10.606 4.174 -6.711 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.518 2.541 -7.336 1.00 0.00 H new ATOM 0 HD3 PRO A 46 9.999 1.909 -6.645 1.00 0.00 H new ATOM 717 N TYR A 47 6.389 3.872 -4.665 1.00 0.00 N ATOM 718 CA TYR A 47 5.141 4.604 -4.487 1.00 0.00 C ATOM 719 C TYR A 47 4.076 3.717 -3.849 1.00 0.00 C ATOM 720 O TYR A 47 3.689 2.690 -4.408 1.00 0.00 O ATOM 721 CB TYR A 47 4.640 5.134 -5.832 1.00 0.00 C ATOM 722 CG TYR A 47 5.699 5.866 -6.626 1.00 0.00 C ATOM 723 CD1 TYR A 47 5.932 7.221 -6.427 1.00 0.00 C ATOM 724 CD2 TYR A 47 6.467 5.201 -7.574 1.00 0.00 C ATOM 725 CE1 TYR A 47 6.898 7.893 -7.151 1.00 0.00 C ATOM 726 CE2 TYR A 47 7.436 5.865 -8.302 1.00 0.00 C ATOM 727 CZ TYR A 47 7.647 7.211 -8.087 1.00 0.00 C ATOM 728 OH TYR A 47 8.611 7.877 -8.809 1.00 0.00 O ATOM 0 H TYR A 47 6.383 3.210 -5.441 1.00 0.00 H new ATOM 0 HA TYR A 47 5.334 5.445 -3.821 1.00 0.00 H new ATOM 0 HB2 TYR A 47 4.265 4.300 -6.425 1.00 0.00 H new ATOM 0 HB3 TYR A 47 3.799 5.805 -5.658 1.00 0.00 H new ATOM 0 HD1 TYR A 47 5.348 7.758 -5.694 1.00 0.00 H new ATOM 0 HD2 TYR A 47 6.304 4.147 -7.745 1.00 0.00 H new ATOM 0 HE1 TYR A 47 7.066 8.947 -6.985 1.00 0.00 H new ATOM 0 HE2 TYR A 47 8.025 5.333 -9.035 1.00 0.00 H new ATOM 0 HH TYR A 47 9.048 7.252 -9.425 1.00 0.00 H new ATOM 738 N LYS A 48 3.604 4.122 -2.675 1.00 0.00 N ATOM 739 CA LYS A 48 2.582 3.368 -1.959 1.00 0.00 C ATOM 740 C LYS A 48 1.751 4.287 -1.069 1.00 0.00 C ATOM 741 O LYS A 48 2.292 5.128 -0.351 1.00 0.00 O ATOM 742 CB LYS A 48 3.228 2.269 -1.113 1.00 0.00 C ATOM 743 CG LYS A 48 2.250 1.550 -0.200 1.00 0.00 C ATOM 744 CD LYS A 48 2.972 0.770 0.886 1.00 0.00 C ATOM 745 CE LYS A 48 2.000 -0.039 1.731 1.00 0.00 C ATOM 746 NZ LYS A 48 1.251 0.819 2.690 1.00 0.00 N ATOM 0 H LYS A 48 3.913 4.969 -2.199 1.00 0.00 H new ATOM 0 HA LYS A 48 1.922 2.910 -2.695 1.00 0.00 H new ATOM 0 HB2 LYS A 48 3.697 1.541 -1.775 1.00 0.00 H new ATOM 0 HB3 LYS A 48 4.022 2.707 -0.508 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.577 2.275 0.258 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.633 0.871 -0.789 1.00 0.00 H new ATOM 0 HD2 LYS A 48 3.703 0.102 0.431 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.524 1.459 1.525 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.295 -0.556 1.079 1.00 0.00 H new ATOM 0 HE3 LYS A 48 2.547 -0.805 2.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.529 0.249 3.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 1.910 1.212 3.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 0.790 1.596 2.174 1.00 0.00 H new ATOM 760 N CYS A 49 0.433 4.120 -1.120 1.00 0.00 N ATOM 761 CA CYS A 49 -0.473 4.933 -0.318 1.00 0.00 C ATOM 762 C CYS A 49 -0.563 4.401 1.109 1.00 0.00 C ATOM 763 O CYS A 49 -0.230 3.245 1.373 1.00 0.00 O ATOM 764 CB CYS A 49 -1.864 4.961 -0.953 1.00 0.00 C ATOM 765 SG CYS A 49 -3.073 5.983 -0.052 1.00 0.00 S ATOM 0 H CYS A 49 -0.031 3.428 -1.709 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.076 5.948 -0.284 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.778 5.334 -1.974 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.243 3.941 -1.017 1.00 0.00 H new ATOM 0 HG CYS A 49 -3.507 6.930 -0.830 1.00 0.00 H new ATOM 770 N ASP A 50 -1.015 5.251 2.024 1.00 0.00 N ATOM 771 CA ASP A 50 -1.151 4.866 3.424 1.00 0.00 C ATOM 772 C ASP A 50 -2.611 4.594 3.774 1.00 0.00 C ATOM 773 O ASP A 50 -2.927 3.602 4.429 1.00 0.00 O ATOM 774 CB ASP A 50 -0.592 5.962 4.333 1.00 0.00 C ATOM 775 CG ASP A 50 0.698 6.554 3.799 1.00 0.00 C ATOM 776 OD1 ASP A 50 0.626 7.431 2.914 1.00 0.00 O ATOM 777 OD2 ASP A 50 1.780 6.139 4.267 1.00 0.00 O ATOM 0 H ASP A 50 -1.293 6.211 1.822 1.00 0.00 H new ATOM 0 HA ASP A 50 -0.582 3.950 3.580 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -1.334 6.753 4.442 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -0.416 5.551 5.327 1.00 0.00 H new ATOM 782 N GLU A 51 -3.495 5.483 3.332 1.00 0.00 N ATOM 783 CA GLU A 51 -4.921 5.339 3.601 1.00 0.00 C ATOM 784 C GLU A 51 -5.421 3.965 3.164 1.00 0.00 C ATOM 785 O GLU A 51 -5.940 3.194 3.972 1.00 0.00 O ATOM 786 CB GLU A 51 -5.712 6.434 2.881 1.00 0.00 C ATOM 787 CG GLU A 51 -5.592 7.801 3.534 1.00 0.00 C ATOM 788 CD GLU A 51 -4.361 8.560 3.077 1.00 0.00 C ATOM 789 OE1 GLU A 51 -4.294 8.917 1.882 1.00 0.00 O ATOM 790 OE2 GLU A 51 -3.466 8.797 3.914 1.00 0.00 O ATOM 0 H GLU A 51 -3.249 6.309 2.787 1.00 0.00 H new ATOM 0 HA GLU A 51 -5.073 5.438 4.676 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -5.366 6.502 1.850 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -6.763 6.148 2.847 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -6.482 8.388 3.306 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -5.559 7.681 4.617 1.00 0.00 H new ATOM 797 N CYS A 52 -5.262 3.665 1.879 1.00 0.00 N ATOM 798 CA CYS A 52 -5.697 2.386 1.332 1.00 0.00 C ATOM 799 C CYS A 52 -4.604 1.331 1.480 1.00 0.00 C ATOM 800 O CYS A 52 -4.869 0.200 1.886 1.00 0.00 O ATOM 801 CB CYS A 52 -6.076 2.540 -0.142 1.00 0.00 C ATOM 802 SG CYS A 52 -4.682 2.987 -1.225 1.00 0.00 S ATOM 0 H CYS A 52 -4.835 4.291 1.197 1.00 0.00 H new ATOM 0 HA CYS A 52 -6.572 2.058 1.893 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -6.510 1.604 -0.494 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -6.849 3.303 -0.229 1.00 0.00 H new ATOM 0 HG CYS A 52 -4.199 4.137 -0.858 1.00 0.00 H new ATOM 807 N GLY A 53 -3.374 1.711 1.148 1.00 0.00 N ATOM 808 CA GLY A 53 -2.259 0.787 1.250 1.00 0.00 C ATOM 809 C GLY A 53 -1.930 0.127 -0.074 1.00 0.00 C ATOM 810 O GLY A 53 -1.483 -1.020 -0.111 1.00 0.00 O ATOM 0 H GLY A 53 -3.130 2.642 0.810 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -1.381 1.321 1.614 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -2.494 0.019 1.987 1.00 0.00 H new ATOM 814 N LYS A 54 -2.151 0.851 -1.166 1.00 0.00 N ATOM 815 CA LYS A 54 -1.876 0.330 -2.499 1.00 0.00 C ATOM 816 C LYS A 54 -0.470 0.712 -2.953 1.00 0.00 C ATOM 817 O LYS A 54 0.167 1.585 -2.364 1.00 0.00 O ATOM 818 CB LYS A 54 -2.907 0.859 -3.499 1.00 0.00 C ATOM 819 CG LYS A 54 -3.176 -0.090 -4.654 1.00 0.00 C ATOM 820 CD LYS A 54 -4.228 0.466 -5.599 1.00 0.00 C ATOM 821 CE LYS A 54 -4.377 -0.401 -6.840 1.00 0.00 C ATOM 822 NZ LYS A 54 -5.392 -1.473 -6.648 1.00 0.00 N ATOM 0 H LYS A 54 -2.520 1.802 -1.153 1.00 0.00 H new ATOM 0 HA LYS A 54 -1.943 -0.757 -2.458 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -3.842 1.054 -2.975 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -2.559 1.813 -3.897 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -2.251 -0.269 -5.202 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -3.507 -1.053 -4.265 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -5.185 0.530 -5.082 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -3.955 1.480 -5.893 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -4.663 0.223 -7.687 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -3.415 -0.851 -7.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -5.464 -2.042 -7.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -5.106 -2.084 -5.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -6.315 -1.043 -6.438 1.00 0.00 H new ATOM 836 N ALA A 55 0.007 0.053 -4.004 1.00 0.00 N ATOM 837 CA ALA A 55 1.335 0.326 -4.538 1.00 0.00 C ATOM 838 C ALA A 55 1.256 0.829 -5.975 1.00 0.00 C ATOM 839 O ALA A 55 0.250 0.633 -6.658 1.00 0.00 O ATOM 840 CB ALA A 55 2.203 -0.921 -4.460 1.00 0.00 C ATOM 0 H ALA A 55 -0.507 -0.674 -4.502 1.00 0.00 H new ATOM 0 HA ALA A 55 1.789 1.109 -3.931 1.00 0.00 H new ATOM 0 HB1 ALA A 55 3.192 -0.702 -4.862 1.00 0.00 H new ATOM 0 HB2 ALA A 55 2.296 -1.235 -3.420 1.00 0.00 H new ATOM 0 HB3 ALA A 55 1.744 -1.721 -5.041 1.00 0.00 H new ATOM 846 N PHE A 56 2.323 1.478 -6.430 1.00 0.00 N ATOM 847 CA PHE A 56 2.374 2.010 -7.787 1.00 0.00 C ATOM 848 C PHE A 56 3.814 2.099 -8.283 1.00 0.00 C ATOM 849 O PHE A 56 4.744 2.267 -7.494 1.00 0.00 O ATOM 850 CB PHE A 56 1.718 3.391 -7.840 1.00 0.00 C ATOM 851 CG PHE A 56 0.407 3.461 -7.110 1.00 0.00 C ATOM 852 CD1 PHE A 56 0.369 3.740 -5.753 1.00 0.00 C ATOM 853 CD2 PHE A 56 -0.787 3.249 -7.781 1.00 0.00 C ATOM 854 CE1 PHE A 56 -0.836 3.804 -5.079 1.00 0.00 C ATOM 855 CE2 PHE A 56 -1.995 3.312 -7.112 1.00 0.00 C ATOM 856 CZ PHE A 56 -2.019 3.591 -5.759 1.00 0.00 C ATOM 0 H PHE A 56 3.164 1.648 -5.879 1.00 0.00 H new ATOM 0 HA PHE A 56 1.826 1.329 -8.438 1.00 0.00 H new ATOM 0 HB2 PHE A 56 2.401 4.126 -7.414 1.00 0.00 H new ATOM 0 HB3 PHE A 56 1.560 3.669 -8.882 1.00 0.00 H new ATOM 0 HD1 PHE A 56 1.291 3.909 -5.216 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -0.773 3.032 -8.839 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -0.852 4.020 -4.021 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -2.918 3.143 -7.646 1.00 0.00 H new ATOM 0 HZ PHE A 56 -2.961 3.642 -5.234 1.00 0.00 H new ATOM 866 N ILE A 57 3.990 1.984 -9.595 1.00 0.00 N ATOM 867 CA ILE A 57 5.315 2.052 -10.197 1.00 0.00 C ATOM 868 C ILE A 57 5.654 3.476 -10.622 1.00 0.00 C ATOM 869 O ILE A 57 6.710 4.004 -10.275 1.00 0.00 O ATOM 870 CB ILE A 57 5.427 1.123 -11.420 1.00 0.00 C ATOM 871 CG1 ILE A 57 5.142 -0.325 -11.015 1.00 0.00 C ATOM 872 CG2 ILE A 57 6.806 1.241 -12.051 1.00 0.00 C ATOM 873 CD1 ILE A 57 4.694 -1.198 -12.167 1.00 0.00 C ATOM 0 H ILE A 57 3.231 1.843 -10.261 1.00 0.00 H new ATOM 0 HA ILE A 57 6.023 1.724 -9.436 1.00 0.00 H new ATOM 0 HB ILE A 57 4.685 1.427 -12.158 1.00 0.00 H new ATOM 0 HG12 ILE A 57 6.041 -0.754 -10.573 1.00 0.00 H new ATOM 0 HG13 ILE A 57 4.373 -0.333 -10.243 1.00 0.00 H new ATOM 0 HG21 ILE A 57 6.869 0.578 -12.914 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.973 2.270 -12.370 1.00 0.00 H new ATOM 0 HG23 ILE A 57 7.565 0.960 -11.321 1.00 0.00 H new ATOM 0 HD11 ILE A 57 4.510 -2.210 -11.806 1.00 0.00 H new ATOM 0 HD12 ILE A 57 3.777 -0.793 -12.595 1.00 0.00 H new ATOM 0 HD13 ILE A 57 5.472 -1.220 -12.930 1.00 0.00 H new ATOM 885 N GLN A 58 4.749 4.094 -11.375 1.00 0.00 N ATOM 886 CA GLN A 58 4.952 5.459 -11.847 1.00 0.00 C ATOM 887 C GLN A 58 4.354 6.467 -10.871 1.00 0.00 C ATOM 888 O GLN A 58 3.391 6.166 -10.165 1.00 0.00 O ATOM 889 CB GLN A 58 4.328 5.640 -13.232 1.00 0.00 C ATOM 890 CG GLN A 58 5.193 5.110 -14.363 1.00 0.00 C ATOM 891 CD GLN A 58 6.233 6.114 -14.822 1.00 0.00 C ATOM 892 OE1 GLN A 58 6.497 7.106 -14.142 1.00 0.00 O ATOM 893 NE2 GLN A 58 6.829 5.861 -15.981 1.00 0.00 N ATOM 0 H GLN A 58 3.869 3.672 -11.671 1.00 0.00 H new ATOM 0 HA GLN A 58 6.025 5.638 -11.914 1.00 0.00 H new ATOM 0 HB2 GLN A 58 3.363 5.133 -13.256 1.00 0.00 H new ATOM 0 HB3 GLN A 58 4.136 6.700 -13.399 1.00 0.00 H new ATOM 0 HG2 GLN A 58 5.693 4.198 -14.036 1.00 0.00 H new ATOM 0 HG3 GLN A 58 4.557 4.840 -15.206 1.00 0.00 H new ATOM 0 HE21 GLN A 58 6.579 5.026 -16.512 1.00 0.00 H new ATOM 0 HE22 GLN A 58 7.537 6.501 -16.341 1.00 0.00 H new ATOM 902 N ARG A 59 4.931 7.663 -10.836 1.00 0.00 N ATOM 903 CA ARG A 59 4.456 8.715 -9.945 1.00 0.00 C ATOM 904 C ARG A 59 3.002 9.068 -10.248 1.00 0.00 C ATOM 905 O ARG A 59 2.165 9.118 -9.347 1.00 0.00 O ATOM 906 CB ARG A 59 5.333 9.961 -10.079 1.00 0.00 C ATOM 907 CG ARG A 59 4.929 11.093 -9.149 1.00 0.00 C ATOM 908 CD ARG A 59 5.233 10.756 -7.697 1.00 0.00 C ATOM 909 NE ARG A 59 6.573 11.183 -7.305 1.00 0.00 N ATOM 910 CZ ARG A 59 7.005 11.186 -6.049 1.00 0.00 C ATOM 911 NH1 ARG A 59 6.207 10.786 -5.069 1.00 0.00 N ATOM 912 NH2 ARG A 59 8.239 11.588 -5.771 1.00 0.00 N ATOM 0 H ARG A 59 5.728 7.928 -11.414 1.00 0.00 H new ATOM 0 HA ARG A 59 4.517 8.345 -8.922 1.00 0.00 H new ATOM 0 HB2 ARG A 59 6.369 9.689 -9.878 1.00 0.00 H new ATOM 0 HB3 ARG A 59 5.291 10.316 -11.109 1.00 0.00 H new ATOM 0 HG2 ARG A 59 5.458 12.003 -9.431 1.00 0.00 H new ATOM 0 HG3 ARG A 59 3.864 11.295 -9.261 1.00 0.00 H new ATOM 0 HD2 ARG A 59 4.497 11.235 -7.052 1.00 0.00 H new ATOM 0 HD3 ARG A 59 5.137 9.681 -7.547 1.00 0.00 H new ATOM 0 HE ARG A 59 7.212 11.496 -8.036 1.00 0.00 H new ATOM 0 HH11 ARG A 59 5.258 10.475 -5.279 1.00 0.00 H new ATOM 0 HH12 ARG A 59 6.541 10.789 -4.105 1.00 0.00 H new ATOM 0 HH21 ARG A 59 8.857 11.895 -6.522 1.00 0.00 H new ATOM 0 HH22 ARG A 59 8.570 11.590 -4.806 1.00 0.00 H new ATOM 926 N SER A 60 2.711 9.313 -11.521 1.00 0.00 N ATOM 927 CA SER A 60 1.360 9.666 -11.942 1.00 0.00 C ATOM 928 C SER A 60 0.340 8.687 -11.370 1.00 0.00 C ATOM 929 O SER A 60 -0.676 9.092 -10.803 1.00 0.00 O ATOM 930 CB SER A 60 1.267 9.683 -13.469 1.00 0.00 C ATOM 931 OG SER A 60 1.690 8.447 -14.020 1.00 0.00 O ATOM 0 H SER A 60 3.392 9.274 -12.279 1.00 0.00 H new ATOM 0 HA SER A 60 1.135 10.662 -11.560 1.00 0.00 H new ATOM 0 HB2 SER A 60 0.240 9.887 -13.772 1.00 0.00 H new ATOM 0 HB3 SER A 60 1.882 10.491 -13.865 1.00 0.00 H new ATOM 0 HG SER A 60 1.619 8.483 -14.997 1.00 0.00 H new ATOM 937 N HIS A 61 0.617 7.396 -11.523 1.00 0.00 N ATOM 938 CA HIS A 61 -0.276 6.358 -11.021 1.00 0.00 C ATOM 939 C HIS A 61 -0.789 6.709 -9.627 1.00 0.00 C ATOM 940 O HIS A 61 -1.900 6.335 -9.251 1.00 0.00 O ATOM 941 CB HIS A 61 0.443 5.009 -10.988 1.00 0.00 C ATOM 942 CG HIS A 61 0.832 4.504 -12.343 1.00 0.00 C ATOM 943 ND1 HIS A 61 0.929 5.144 -13.532 1.00 0.00 N flip ATOM 944 CD2 HIS A 61 1.177 3.192 -12.587 1.00 0.00 C flip ATOM 945 CE1 HIS A 61 1.327 4.216 -14.463 1.00 0.00 C flip ATOM 946 NE2 HIS A 61 1.470 3.046 -13.867 1.00 0.00 N flip ATOM 0 H HIS A 61 1.452 7.044 -11.990 1.00 0.00 H new ATOM 0 HA HIS A 61 -1.129 6.290 -11.696 1.00 0.00 H new ATOM 0 HB2 HIS A 61 1.338 5.099 -10.372 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -0.203 4.274 -10.507 1.00 0.00 H new ATOM 0 HD2 HIS A 61 1.204 2.406 -11.847 1.00 0.00 H new ATOM 0 HE1 HIS A 61 1.496 4.411 -15.512 1.00 0.00 H new ATOM 0 HE2 HIS A 61 1.758 2.178 -14.318 1.00 0.00 H new ATOM 954 N LEU A 62 0.028 7.428 -8.866 1.00 0.00 N ATOM 955 CA LEU A 62 -0.342 7.829 -7.513 1.00 0.00 C ATOM 956 C LEU A 62 -0.990 9.210 -7.513 1.00 0.00 C ATOM 957 O LEU A 62 -2.077 9.396 -6.964 1.00 0.00 O ATOM 958 CB LEU A 62 0.890 7.831 -6.606 1.00 0.00 C ATOM 959 CG LEU A 62 0.653 8.251 -5.155 1.00 0.00 C ATOM 960 CD1 LEU A 62 -0.132 7.183 -4.410 1.00 0.00 C ATOM 961 CD2 LEU A 62 1.978 8.526 -4.457 1.00 0.00 C ATOM 0 H LEU A 62 0.951 7.745 -9.162 1.00 0.00 H new ATOM 0 HA LEU A 62 -1.065 7.108 -7.131 1.00 0.00 H new ATOM 0 HB2 LEU A 62 1.320 6.829 -6.608 1.00 0.00 H new ATOM 0 HB3 LEU A 62 1.635 8.498 -7.040 1.00 0.00 H new ATOM 0 HG LEU A 62 0.066 9.170 -5.154 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.290 7.500 -3.379 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.096 7.034 -4.896 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.427 6.247 -4.420 1.00 0.00 H new ATOM 0 HD21 LEU A 62 1.791 8.824 -3.425 1.00 0.00 H new ATOM 0 HD22 LEU A 62 2.590 7.624 -4.469 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.503 9.328 -4.976 1.00 0.00 H new ATOM 973 N ILE A 63 -0.317 10.174 -8.132 1.00 0.00 N ATOM 974 CA ILE A 63 -0.829 11.536 -8.206 1.00 0.00 C ATOM 975 C ILE A 63 -2.342 11.546 -8.399 1.00 0.00 C ATOM 976 O ILE A 63 -3.051 12.350 -7.796 1.00 0.00 O ATOM 977 CB ILE A 63 -0.172 12.324 -9.355 1.00 0.00 C ATOM 978 CG1 ILE A 63 1.336 12.445 -9.121 1.00 0.00 C ATOM 979 CG2 ILE A 63 -0.806 13.701 -9.484 1.00 0.00 C ATOM 980 CD1 ILE A 63 2.079 13.068 -10.283 1.00 0.00 C ATOM 0 H ILE A 63 0.584 10.037 -8.589 1.00 0.00 H new ATOM 0 HA ILE A 63 -0.582 12.016 -7.259 1.00 0.00 H new ATOM 0 HB ILE A 63 -0.334 11.783 -10.287 1.00 0.00 H new ATOM 0 HG12 ILE A 63 1.510 13.043 -8.226 1.00 0.00 H new ATOM 0 HG13 ILE A 63 1.746 11.454 -8.927 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -0.331 14.245 -10.300 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -1.871 13.593 -9.691 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -0.671 14.252 -8.553 1.00 0.00 H new ATOM 0 HD11 ILE A 63 3.142 13.122 -10.048 1.00 0.00 H new ATOM 0 HD12 ILE A 63 1.935 12.459 -11.175 1.00 0.00 H new ATOM 0 HD13 ILE A 63 1.696 14.072 -10.464 1.00 0.00 H new ATOM 992 N GLY A 64 -2.831 10.643 -9.244 1.00 0.00 N ATOM 993 CA GLY A 64 -4.257 10.563 -9.501 1.00 0.00 C ATOM 994 C GLY A 64 -5.021 9.958 -8.340 1.00 0.00 C ATOM 995 O GLY A 64 -5.851 10.623 -7.720 1.00 0.00 O ATOM 0 H GLY A 64 -2.265 9.966 -9.755 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -4.643 11.562 -9.705 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -4.429 9.965 -10.396 1.00 0.00 H new ATOM 999 N HIS A 65 -4.743 8.691 -8.046 1.00 0.00 N ATOM 1000 CA HIS A 65 -5.413 7.996 -6.953 1.00 0.00 C ATOM 1001 C HIS A 65 -5.701 8.950 -5.798 1.00 0.00 C ATOM 1002 O HIS A 65 -6.780 8.917 -5.207 1.00 0.00 O ATOM 1003 CB HIS A 65 -4.556 6.828 -6.463 1.00 0.00 C ATOM 1004 CG HIS A 65 -4.920 6.352 -5.091 1.00 0.00 C ATOM 1005 ND1 HIS A 65 -6.047 5.602 -4.828 1.00 0.00 N ATOM 1006 CD2 HIS A 65 -4.298 6.522 -3.901 1.00 0.00 C ATOM 1007 CE1 HIS A 65 -6.103 5.333 -3.536 1.00 0.00 C ATOM 1008 NE2 HIS A 65 -5.053 5.879 -2.951 1.00 0.00 N ATOM 0 H HIS A 65 -4.059 8.126 -8.549 1.00 0.00 H new ATOM 0 HA HIS A 65 -6.361 7.610 -7.327 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -4.652 5.999 -7.164 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -3.509 7.130 -6.468 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -3.379 7.063 -3.730 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -6.876 4.763 -3.042 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -4.838 5.831 -1.955 1.00 0.00 H new ATOM 1016 N HIS A 66 -4.728 9.798 -5.480 1.00 0.00 N ATOM 1017 CA HIS A 66 -4.877 10.762 -4.395 1.00 0.00 C ATOM 1018 C HIS A 66 -6.318 11.254 -4.301 1.00 0.00 C ATOM 1019 O HIS A 66 -7.001 11.017 -3.304 1.00 0.00 O ATOM 1020 CB HIS A 66 -3.933 11.947 -4.604 1.00 0.00 C ATOM 1021 CG HIS A 66 -2.584 11.753 -3.984 1.00 0.00 C ATOM 1022 ND1 HIS A 66 -1.456 11.449 -4.716 1.00 0.00 N ATOM 1023 CD2 HIS A 66 -2.184 11.825 -2.693 1.00 0.00 C ATOM 1024 CE1 HIS A 66 -0.421 11.340 -3.902 1.00 0.00 C ATOM 1025 NE2 HIS A 66 -0.836 11.564 -2.668 1.00 0.00 N ATOM 0 H HIS A 66 -3.828 9.837 -5.958 1.00 0.00 H new ATOM 0 HA HIS A 66 -4.620 10.264 -3.460 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -3.811 12.120 -5.673 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -4.390 12.844 -4.186 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -2.809 12.047 -1.841 1.00 0.00 H new ATOM 0 HE1 HIS A 66 0.592 11.107 -4.196 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -0.251 11.546 -1.833 1.00 0.00 H new ATOM 1033 N ARG A 67 -6.773 11.941 -5.344 1.00 0.00 N ATOM 1034 CA ARG A 67 -8.132 12.468 -5.377 1.00 0.00 C ATOM 1035 C ARG A 67 -9.106 11.505 -4.704 1.00 0.00 C ATOM 1036 O ARG A 67 -9.993 11.922 -3.959 1.00 0.00 O ATOM 1037 CB ARG A 67 -8.567 12.725 -6.821 1.00 0.00 C ATOM 1038 CG ARG A 67 -8.890 11.456 -7.594 1.00 0.00 C ATOM 1039 CD ARG A 67 -8.960 11.719 -9.090 1.00 0.00 C ATOM 1040 NE ARG A 67 -9.502 10.576 -9.821 1.00 0.00 N ATOM 1041 CZ ARG A 67 -10.063 10.671 -11.021 1.00 0.00 C ATOM 1042 NH1 ARG A 67 -10.155 11.850 -11.622 1.00 0.00 N ATOM 1043 NH2 ARG A 67 -10.533 9.586 -11.623 1.00 0.00 N ATOM 0 H ARG A 67 -6.221 12.145 -6.177 1.00 0.00 H new ATOM 0 HA ARG A 67 -8.143 13.410 -4.828 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -9.444 13.372 -6.818 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -7.775 13.265 -7.340 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -8.130 10.701 -7.391 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -9.841 11.051 -7.250 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -9.581 12.596 -9.275 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -7.963 11.949 -9.465 1.00 0.00 H new ATOM 0 HE ARG A 67 -9.447 9.655 -9.386 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -9.794 12.686 -11.162 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -10.586 11.920 -12.544 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -10.464 8.678 -11.164 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -10.964 9.660 -12.545 1.00 0.00 H new ATOM 1057 N VAL A 68 -8.934 10.215 -4.973 1.00 0.00 N ATOM 1058 CA VAL A 68 -9.797 9.192 -4.393 1.00 0.00 C ATOM 1059 C VAL A 68 -10.075 9.477 -2.922 1.00 0.00 C ATOM 1060 O VAL A 68 -11.230 9.517 -2.494 1.00 0.00 O ATOM 1061 CB VAL A 68 -9.171 7.790 -4.524 1.00 0.00 C ATOM 1062 CG1 VAL A 68 -10.065 6.744 -3.875 1.00 0.00 C ATOM 1063 CG2 VAL A 68 -8.918 7.454 -5.986 1.00 0.00 C ATOM 0 H VAL A 68 -8.205 9.853 -5.588 1.00 0.00 H new ATOM 0 HA VAL A 68 -10.735 9.217 -4.948 1.00 0.00 H new ATOM 0 HB VAL A 68 -8.213 7.788 -4.004 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -9.607 5.760 -3.977 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -10.190 6.978 -2.818 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -11.039 6.744 -4.364 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -8.476 6.460 -6.060 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -9.861 7.473 -6.532 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -8.236 8.188 -6.415 1.00 0.00 H new