USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=16 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 USER MOD Set 1.2: A 61 HIS :FLIP no HD1:sc= -1.83 F(o=-2.7!,f=-1.8) USER MOD Set 2.1: A 49 CYS SG : rot -174:sc= -0.528 USER MOD Set 2.2: A 52 CYS SG : rot -65:sc= -1.79 USER MOD Set 2.3: A 65 HIS : no HE2:sc= -0.631 K(o=-3,f=-5.3!) USER MOD Set 3.1: A 21 CYS SG : rot 130:sc= -0.695 USER MOD Set 3.2: A 24 CYS SG : rot -41:sc= 0.307 USER MOD Set 3.3: A 37 HIS : no HD1:sc= -1.05 K(o=-3,f=-7.5) USER MOD Set 3.4: A 41 HIS : no HD1:sc= -1.6 K(o=-3,f=-7.1!) 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+ 161:sc= -0.018 (180deg=-0.201) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 31 SER OG : rot 180:sc= -0.156 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 -70:sc= 0.947 USER MOD Single : A 47 TYR OH : rot 180:sc= -1.63 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 66 HIS : no HD1:sc= -1.69 X(o=-1.7,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 285 N TYR A 19 10.069 7.783 15.866 1.00 0.00 N ATOM 286 CA TYR A 19 10.797 6.921 14.942 1.00 0.00 C ATOM 287 C TYR A 19 10.877 7.553 13.556 1.00 0.00 C ATOM 288 O TYR A 19 9.901 8.114 13.059 1.00 0.00 O ATOM 289 CB TYR A 19 10.124 5.550 14.852 1.00 0.00 C ATOM 290 CG TYR A 19 10.373 4.673 16.058 1.00 0.00 C ATOM 291 CD1 TYR A 19 10.143 5.144 17.345 1.00 0.00 C ATOM 292 CD2 TYR A 19 10.838 3.372 15.911 1.00 0.00 C ATOM 293 CE1 TYR A 19 10.370 4.346 18.449 1.00 0.00 C ATOM 294 CE2 TYR A 19 11.066 2.566 17.009 1.00 0.00 C ATOM 295 CZ TYR A 19 10.831 3.058 18.276 1.00 0.00 C ATOM 296 OH TYR A 19 11.057 2.259 19.374 1.00 0.00 O ATOM 0 HA TYR A 19 11.810 6.796 15.324 1.00 0.00 H new ATOM 0 HB2 TYR A 19 9.050 5.689 14.730 1.00 0.00 H new ATOM 0 HB3 TYR A 19 10.482 5.037 13.960 1.00 0.00 H new ATOM 0 HD1 TYR A 19 9.780 6.152 17.484 1.00 0.00 H new ATOM 0 HD2 TYR A 19 11.024 2.984 14.920 1.00 0.00 H new ATOM 0 HE1 TYR A 19 10.187 4.729 19.442 1.00 0.00 H new ATOM 0 HE2 TYR A 19 11.426 1.556 16.876 1.00 0.00 H new ATOM 0 HH TYR A 19 11.379 1.381 19.079 1.00 0.00 H new ATOM 306 N LYS A 20 12.048 7.457 12.936 1.00 0.00 N ATOM 307 CA LYS A 20 12.259 8.016 11.606 1.00 0.00 C ATOM 308 C LYS A 20 13.187 7.129 10.783 1.00 0.00 C ATOM 309 O LYS A 20 14.264 6.746 11.241 1.00 0.00 O ATOM 310 CB LYS A 20 12.845 9.426 11.711 1.00 0.00 C ATOM 311 CG LYS A 20 13.400 9.953 10.398 1.00 0.00 C ATOM 312 CD LYS A 20 14.170 11.248 10.598 1.00 0.00 C ATOM 313 CE LYS A 20 14.376 11.982 9.282 1.00 0.00 C ATOM 314 NZ LYS A 20 15.298 13.141 9.433 1.00 0.00 N ATOM 0 H LYS A 20 12.867 6.997 13.334 1.00 0.00 H new ATOM 0 HA LYS A 20 11.293 8.066 11.103 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.072 10.106 12.068 1.00 0.00 H new ATOM 0 HB3 LYS A 20 13.639 9.426 12.458 1.00 0.00 H new ATOM 0 HG2 LYS A 20 14.055 9.204 9.952 1.00 0.00 H new ATOM 0 HG3 LYS A 20 12.582 10.119 9.697 1.00 0.00 H new ATOM 0 HD2 LYS A 20 13.630 11.890 11.293 1.00 0.00 H new ATOM 0 HD3 LYS A 20 15.138 11.031 11.050 1.00 0.00 H new ATOM 0 HE2 LYS A 20 14.778 11.292 8.540 1.00 0.00 H new ATOM 0 HE3 LYS A 20 13.414 12.330 8.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 15.413 13.615 8.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 14.902 13.812 10.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 16.224 12.807 9.768 1.00 0.00 H new ATOM 328 N CYS A 21 12.763 6.806 9.566 1.00 0.00 N ATOM 329 CA CYS A 21 13.556 5.964 8.678 1.00 0.00 C ATOM 330 C CYS A 21 14.726 6.746 8.088 1.00 0.00 C ATOM 331 O CYS A 21 14.613 7.941 7.816 1.00 0.00 O ATOM 332 CB CYS A 21 12.681 5.408 7.553 1.00 0.00 C ATOM 333 SG CYS A 21 13.534 4.220 6.466 1.00 0.00 S ATOM 0 H CYS A 21 11.874 7.115 9.172 1.00 0.00 H new ATOM 0 HA CYS A 21 13.954 5.135 9.263 1.00 0.00 H new ATOM 0 HB2 CYS A 21 11.809 4.922 7.991 1.00 0.00 H new ATOM 0 HB3 CYS A 21 12.313 6.238 6.949 1.00 0.00 H new ATOM 0 HG CYS A 21 12.810 3.148 6.342 1.00 0.00 H new ATOM 338 N ASP A 22 15.848 6.063 7.894 1.00 0.00 N ATOM 339 CA ASP A 22 17.039 6.692 7.335 1.00 0.00 C ATOM 340 C ASP A 22 17.128 6.449 5.832 1.00 0.00 C ATOM 341 O ASP A 22 17.681 7.264 5.094 1.00 0.00 O ATOM 342 CB ASP A 22 18.296 6.159 8.026 1.00 0.00 C ATOM 343 CG ASP A 22 18.674 6.972 9.248 1.00 0.00 C ATOM 344 OD1 ASP A 22 19.233 8.076 9.077 1.00 0.00 O ATOM 345 OD2 ASP A 22 18.410 6.506 10.376 1.00 0.00 O ATOM 0 H ASP A 22 15.958 5.073 8.115 1.00 0.00 H new ATOM 0 HA ASP A 22 16.967 7.766 7.507 1.00 0.00 H new ATOM 0 HB2 ASP A 22 18.134 5.122 8.319 1.00 0.00 H new ATOM 0 HB3 ASP A 22 19.126 6.164 7.319 1.00 0.00 H new ATOM 350 N GLU A 23 16.580 5.323 5.386 1.00 0.00 N ATOM 351 CA GLU A 23 16.600 4.972 3.971 1.00 0.00 C ATOM 352 C GLU A 23 15.984 6.084 3.126 1.00 0.00 C ATOM 353 O GLU A 23 16.522 6.458 2.084 1.00 0.00 O ATOM 354 CB GLU A 23 15.846 3.662 3.737 1.00 0.00 C ATOM 355 CG GLU A 23 16.651 2.424 4.094 1.00 0.00 C ATOM 356 CD GLU A 23 17.964 2.345 3.341 1.00 0.00 C ATOM 357 OE1 GLU A 23 17.951 1.918 2.167 1.00 0.00 O ATOM 358 OE2 GLU A 23 19.006 2.710 3.926 1.00 0.00 O ATOM 0 H GLU A 23 16.117 4.639 5.984 1.00 0.00 H new ATOM 0 HA GLU A 23 17.640 4.843 3.670 1.00 0.00 H new ATOM 0 HB2 GLU A 23 14.929 3.671 4.325 1.00 0.00 H new ATOM 0 HB3 GLU A 23 15.552 3.604 2.689 1.00 0.00 H new ATOM 0 HG2 GLU A 23 16.850 2.421 5.166 1.00 0.00 H new ATOM 0 HG3 GLU A 23 16.058 1.535 3.878 1.00 0.00 H new ATOM 365 N CYS A 24 14.852 6.609 3.584 1.00 0.00 N ATOM 366 CA CYS A 24 14.161 7.677 2.872 1.00 0.00 C ATOM 367 C CYS A 24 14.063 8.932 3.736 1.00 0.00 C ATOM 368 O CYS A 24 14.452 10.020 3.314 1.00 0.00 O ATOM 369 CB CYS A 24 12.761 7.220 2.458 1.00 0.00 C ATOM 370 SG CYS A 24 11.825 6.396 3.786 1.00 0.00 S ATOM 0 H CYS A 24 14.394 6.312 4.445 1.00 0.00 H new ATOM 0 HA CYS A 24 14.737 7.916 1.978 1.00 0.00 H new ATOM 0 HB2 CYS A 24 12.195 8.085 2.112 1.00 0.00 H new ATOM 0 HB3 CYS A 24 12.848 6.538 1.612 1.00 0.00 H new ATOM 0 HG CYS A 24 12.614 5.598 4.442 1.00 0.00 H new ATOM 375 N GLY A 25 13.541 8.770 4.948 1.00 0.00 N ATOM 376 CA GLY A 25 13.402 9.897 5.852 1.00 0.00 C ATOM 377 C GLY A 25 12.003 10.010 6.426 1.00 0.00 C ATOM 378 O GLY A 25 11.616 11.062 6.934 1.00 0.00 O ATOM 0 H GLY A 25 13.212 7.879 5.320 1.00 0.00 H new ATOM 0 HA2 GLY A 25 14.119 9.796 6.667 1.00 0.00 H new ATOM 0 HA3 GLY A 25 13.650 10.817 5.322 1.00 0.00 H new ATOM 382 N LYS A 26 11.242 8.924 6.344 1.00 0.00 N ATOM 383 CA LYS A 26 9.878 8.904 6.859 1.00 0.00 C ATOM 384 C LYS A 26 9.873 8.900 8.384 1.00 0.00 C ATOM 385 O LYS A 26 10.888 8.611 9.017 1.00 0.00 O ATOM 386 CB LYS A 26 9.130 7.678 6.332 1.00 0.00 C ATOM 387 CG LYS A 26 7.634 7.895 6.183 1.00 0.00 C ATOM 388 CD LYS A 26 7.056 7.046 5.064 1.00 0.00 C ATOM 389 CE LYS A 26 5.749 7.624 4.543 1.00 0.00 C ATOM 390 NZ LYS A 26 5.967 8.878 3.770 1.00 0.00 N ATOM 0 H LYS A 26 11.547 8.045 5.925 1.00 0.00 H new ATOM 0 HA LYS A 26 9.372 9.806 6.514 1.00 0.00 H new ATOM 0 HB2 LYS A 26 9.546 7.397 5.364 1.00 0.00 H new ATOM 0 HB3 LYS A 26 9.301 6.840 7.008 1.00 0.00 H new ATOM 0 HG2 LYS A 26 7.135 7.651 7.121 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.437 8.948 5.981 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.776 6.979 4.248 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.888 6.032 5.425 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.253 6.888 3.910 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.081 7.825 5.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.137 9.066 3.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.107 9.671 4.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.809 8.773 3.169 1.00 0.00 H new ATOM 404 N SER A 27 8.722 9.222 8.968 1.00 0.00 N ATOM 405 CA SER A 27 8.586 9.257 10.419 1.00 0.00 C ATOM 406 C SER A 27 7.301 8.562 10.861 1.00 0.00 C ATOM 407 O SER A 27 6.282 8.622 10.173 1.00 0.00 O ATOM 408 CB SER A 27 8.594 10.703 10.918 1.00 0.00 C ATOM 409 OG SER A 27 7.710 11.510 10.159 1.00 0.00 O ATOM 0 H SER A 27 7.872 9.462 8.458 1.00 0.00 H new ATOM 0 HA SER A 27 9.434 8.726 10.852 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.305 10.730 11.969 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.604 11.107 10.855 1.00 0.00 H new ATOM 0 HG SER A 27 7.732 12.429 10.499 1.00 0.00 H new ATOM 415 N PHE A 28 7.358 7.903 12.013 1.00 0.00 N ATOM 416 CA PHE A 28 6.201 7.196 12.548 1.00 0.00 C ATOM 417 C PHE A 28 6.141 7.321 14.067 1.00 0.00 C ATOM 418 O PHE A 28 7.106 7.742 14.705 1.00 0.00 O ATOM 419 CB PHE A 28 6.249 5.720 12.148 1.00 0.00 C ATOM 420 CG PHE A 28 6.601 5.502 10.704 1.00 0.00 C ATOM 421 CD1 PHE A 28 7.903 5.669 10.261 1.00 0.00 C ATOM 422 CD2 PHE A 28 5.629 5.129 9.789 1.00 0.00 C ATOM 423 CE1 PHE A 28 8.230 5.469 8.933 1.00 0.00 C ATOM 424 CE2 PHE A 28 5.950 4.927 8.460 1.00 0.00 C ATOM 425 CZ PHE A 28 7.252 5.098 8.031 1.00 0.00 C ATOM 0 H PHE A 28 8.194 7.844 12.594 1.00 0.00 H new ATOM 0 HA PHE A 28 5.303 7.650 12.128 1.00 0.00 H new ATOM 0 HB2 PHE A 28 6.979 5.206 12.773 1.00 0.00 H new ATOM 0 HB3 PHE A 28 5.279 5.265 12.350 1.00 0.00 H new ATOM 0 HD1 PHE A 28 8.672 5.959 10.962 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.609 4.995 10.118 1.00 0.00 H new ATOM 0 HE1 PHE A 28 9.249 5.603 8.601 1.00 0.00 H new ATOM 0 HE2 PHE A 28 5.183 4.636 7.757 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.505 4.942 6.993 1.00 0.00 H new ATOM 435 N SER A 29 5.001 6.951 14.641 1.00 0.00 N ATOM 436 CA SER A 29 4.812 7.025 16.085 1.00 0.00 C ATOM 437 C SER A 29 5.124 5.685 16.743 1.00 0.00 C ATOM 438 O SER A 29 5.794 5.627 17.775 1.00 0.00 O ATOM 439 CB SER A 29 3.378 7.446 16.413 1.00 0.00 C ATOM 440 OG SER A 29 3.076 8.710 15.848 1.00 0.00 O ATOM 0 H SER A 29 4.194 6.597 14.128 1.00 0.00 H new ATOM 0 HA SER A 29 5.501 7.772 16.479 1.00 0.00 H new ATOM 0 HB2 SER A 29 2.681 6.699 16.034 1.00 0.00 H new ATOM 0 HB3 SER A 29 3.246 7.486 17.494 1.00 0.00 H new ATOM 0 HG SER A 29 2.154 8.956 16.070 1.00 0.00 H new ATOM 446 N HIS A 30 4.632 4.608 16.139 1.00 0.00 N ATOM 447 CA HIS A 30 4.858 3.266 16.666 1.00 0.00 C ATOM 448 C HIS A 30 5.983 2.568 15.908 1.00 0.00 C ATOM 449 O HIS A 30 6.218 2.844 14.731 1.00 0.00 O ATOM 450 CB HIS A 30 3.576 2.438 16.576 1.00 0.00 C ATOM 451 CG HIS A 30 3.454 1.405 17.654 1.00 0.00 C ATOM 452 ND1 HIS A 30 3.709 0.066 17.445 1.00 0.00 N ATOM 453 CD2 HIS A 30 3.104 1.521 18.956 1.00 0.00 C ATOM 454 CE1 HIS A 30 3.519 -0.597 18.572 1.00 0.00 C ATOM 455 NE2 HIS A 30 3.152 0.263 19.505 1.00 0.00 N ATOM 0 H HIS A 30 4.075 4.638 15.285 1.00 0.00 H new ATOM 0 HA HIS A 30 5.150 3.357 17.712 1.00 0.00 H new ATOM 0 HB2 HIS A 30 2.717 3.107 16.626 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.539 1.944 15.605 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.837 2.433 19.468 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.643 -1.661 18.707 1.00 0.00 H new ATOM 0 HE2 HIS A 30 2.939 0.031 20.475 1.00 0.00 H new ATOM 463 N SER A 31 6.677 1.662 16.590 1.00 0.00 N ATOM 464 CA SER A 31 7.780 0.927 15.982 1.00 0.00 C ATOM 465 C SER A 31 7.261 -0.120 15.001 1.00 0.00 C ATOM 466 O SER A 31 7.740 -0.220 13.872 1.00 0.00 O ATOM 467 CB SER A 31 8.628 0.253 17.063 1.00 0.00 C ATOM 468 OG SER A 31 7.901 -0.772 17.717 1.00 0.00 O ATOM 0 H SER A 31 6.495 1.420 17.564 1.00 0.00 H new ATOM 0 HA SER A 31 8.399 1.637 15.434 1.00 0.00 H new ATOM 0 HB2 SER A 31 9.529 -0.166 16.614 1.00 0.00 H new ATOM 0 HB3 SER A 31 8.951 0.996 17.792 1.00 0.00 H new ATOM 0 HG SER A 31 8.466 -1.188 18.402 1.00 0.00 H new ATOM 474 N SER A 32 6.277 -0.898 15.442 1.00 0.00 N ATOM 475 CA SER A 32 5.694 -1.941 14.605 1.00 0.00 C ATOM 476 C SER A 32 5.377 -1.405 13.212 1.00 0.00 C ATOM 477 O SER A 32 5.616 -2.076 12.208 1.00 0.00 O ATOM 478 CB SER A 32 4.424 -2.493 15.253 1.00 0.00 C ATOM 479 OG SER A 32 4.005 -3.689 14.618 1.00 0.00 O ATOM 0 H SER A 32 5.867 -0.826 16.373 1.00 0.00 H new ATOM 0 HA SER A 32 6.423 -2.746 14.508 1.00 0.00 H new ATOM 0 HB2 SER A 32 4.605 -2.684 16.311 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.629 -1.749 15.195 1.00 0.00 H new ATOM 0 HG SER A 32 3.192 -4.022 15.052 1.00 0.00 H new ATOM 485 N ASP A 33 4.837 -0.193 13.161 1.00 0.00 N ATOM 486 CA ASP A 33 4.487 0.435 11.892 1.00 0.00 C ATOM 487 C ASP A 33 5.722 0.612 11.014 1.00 0.00 C ATOM 488 O ASP A 33 5.794 0.071 9.910 1.00 0.00 O ATOM 489 CB ASP A 33 3.821 1.790 12.135 1.00 0.00 C ATOM 490 CG ASP A 33 2.452 1.656 12.774 1.00 0.00 C ATOM 491 OD1 ASP A 33 1.682 0.771 12.346 1.00 0.00 O ATOM 492 OD2 ASP A 33 2.151 2.437 13.701 1.00 0.00 O ATOM 0 H ASP A 33 4.632 0.375 13.983 1.00 0.00 H new ATOM 0 HA ASP A 33 3.785 -0.218 11.374 1.00 0.00 H new ATOM 0 HB2 ASP A 33 4.461 2.396 12.777 1.00 0.00 H new ATOM 0 HB3 ASP A 33 3.726 2.320 11.187 1.00 0.00 H new ATOM 497 N LEU A 34 6.690 1.373 11.511 1.00 0.00 N ATOM 498 CA LEU A 34 7.923 1.623 10.772 1.00 0.00 C ATOM 499 C LEU A 34 8.458 0.334 10.155 1.00 0.00 C ATOM 500 O LEU A 34 8.706 0.268 8.951 1.00 0.00 O ATOM 501 CB LEU A 34 8.978 2.236 11.694 1.00 0.00 C ATOM 502 CG LEU A 34 10.401 2.300 11.136 1.00 0.00 C ATOM 503 CD1 LEU A 34 10.467 3.248 9.949 1.00 0.00 C ATOM 504 CD2 LEU A 34 11.379 2.731 12.219 1.00 0.00 C ATOM 0 H LEU A 34 6.645 1.828 12.423 1.00 0.00 H new ATOM 0 HA LEU A 34 7.700 2.325 9.968 1.00 0.00 H new ATOM 0 HB2 LEU A 34 8.664 3.248 11.951 1.00 0.00 H new ATOM 0 HB3 LEU A 34 8.998 1.664 12.621 1.00 0.00 H new ATOM 0 HG LEU A 34 10.682 1.304 10.795 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.487 3.280 9.566 1.00 0.00 H new ATOM 0 HD12 LEU A 34 9.796 2.897 9.165 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.166 4.247 10.264 1.00 0.00 H new ATOM 0 HD21 LEU A 34 12.386 2.771 11.805 1.00 0.00 H new ATOM 0 HD22 LEU A 34 11.100 3.717 12.590 1.00 0.00 H new ATOM 0 HD23 LEU A 34 11.353 2.014 13.039 1.00 0.00 H new ATOM 516 N SER A 35 8.631 -0.687 10.987 1.00 0.00 N ATOM 517 CA SER A 35 9.138 -1.974 10.523 1.00 0.00 C ATOM 518 C SER A 35 8.440 -2.400 9.235 1.00 0.00 C ATOM 519 O SER A 35 9.066 -2.950 8.328 1.00 0.00 O ATOM 520 CB SER A 35 8.941 -3.042 11.601 1.00 0.00 C ATOM 521 OG SER A 35 9.325 -4.321 11.127 1.00 0.00 O ATOM 0 H SER A 35 8.428 -0.649 11.986 1.00 0.00 H new ATOM 0 HA SER A 35 10.203 -1.866 10.320 1.00 0.00 H new ATOM 0 HB2 SER A 35 9.528 -2.786 12.483 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.896 -3.064 11.909 1.00 0.00 H new ATOM 0 HG SER A 35 9.191 -4.986 11.835 1.00 0.00 H new ATOM 527 N LYS A 36 7.138 -2.143 9.162 1.00 0.00 N ATOM 528 CA LYS A 36 6.353 -2.498 7.986 1.00 0.00 C ATOM 529 C LYS A 36 6.672 -1.570 6.818 1.00 0.00 C ATOM 530 O LYS A 36 6.751 -2.006 5.669 1.00 0.00 O ATOM 531 CB LYS A 36 4.858 -2.435 8.308 1.00 0.00 C ATOM 532 CG LYS A 36 4.364 -3.610 9.134 1.00 0.00 C ATOM 533 CD LYS A 36 3.097 -3.262 9.898 1.00 0.00 C ATOM 534 CE LYS A 36 2.904 -4.171 11.101 1.00 0.00 C ATOM 535 NZ LYS A 36 2.366 -5.503 10.708 1.00 0.00 N ATOM 0 H LYS A 36 6.604 -1.690 9.904 1.00 0.00 H new ATOM 0 HA LYS A 36 6.614 -3.517 7.699 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.649 -1.510 8.846 1.00 0.00 H new ATOM 0 HB3 LYS A 36 4.295 -2.395 7.375 1.00 0.00 H new ATOM 0 HG2 LYS A 36 4.173 -4.461 8.480 1.00 0.00 H new ATOM 0 HG3 LYS A 36 5.141 -3.915 9.835 1.00 0.00 H new ATOM 0 HD2 LYS A 36 3.144 -2.224 10.229 1.00 0.00 H new ATOM 0 HD3 LYS A 36 2.236 -3.347 9.235 1.00 0.00 H new ATOM 0 HE2 LYS A 36 3.857 -4.301 11.615 1.00 0.00 H new ATOM 0 HE3 LYS A 36 2.222 -3.698 11.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 2.248 -6.094 11.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 1.445 -5.381 10.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 3.028 -5.965 10.053 1.00 0.00 H new ATOM 549 N HIS A 37 6.855 -0.288 7.120 1.00 0.00 N ATOM 550 CA HIS A 37 7.168 0.701 6.095 1.00 0.00 C ATOM 551 C HIS A 37 8.397 0.283 5.294 1.00 0.00 C ATOM 552 O HIS A 37 8.332 0.128 4.074 1.00 0.00 O ATOM 553 CB HIS A 37 7.401 2.071 6.733 1.00 0.00 C ATOM 554 CG HIS A 37 8.346 2.938 5.959 1.00 0.00 C ATOM 555 ND1 HIS A 37 7.972 3.640 4.832 1.00 0.00 N ATOM 556 CD2 HIS A 37 9.655 3.217 6.157 1.00 0.00 C ATOM 557 CE1 HIS A 37 9.012 4.311 4.370 1.00 0.00 C ATOM 558 NE2 HIS A 37 10.046 4.072 5.156 1.00 0.00 N ATOM 0 H HIS A 37 6.792 0.090 8.065 1.00 0.00 H new ATOM 0 HA HIS A 37 6.318 0.765 5.415 1.00 0.00 H new ATOM 0 HB2 HIS A 37 6.445 2.585 6.829 1.00 0.00 H new ATOM 0 HB3 HIS A 37 7.791 1.932 7.741 1.00 0.00 H new ATOM 0 HD2 HIS A 37 10.277 2.838 6.954 1.00 0.00 H new ATOM 0 HE1 HIS A 37 9.016 4.947 3.497 1.00 0.00 H new ATOM 0 HE2 HIS A 37 10.982 4.459 5.039 1.00 0.00 H new ATOM 566 N ARG A 38 9.517 0.104 5.987 1.00 0.00 N ATOM 567 CA ARG A 38 10.761 -0.293 5.340 1.00 0.00 C ATOM 568 C ARG A 38 10.490 -1.248 4.181 1.00 0.00 C ATOM 569 O ARG A 38 11.072 -1.113 3.104 1.00 0.00 O ATOM 570 CB ARG A 38 11.698 -0.955 6.352 1.00 0.00 C ATOM 571 CG ARG A 38 12.647 0.018 7.031 1.00 0.00 C ATOM 572 CD ARG A 38 12.048 0.578 8.312 1.00 0.00 C ATOM 573 NE ARG A 38 12.392 -0.232 9.477 1.00 0.00 N ATOM 574 CZ ARG A 38 13.556 -0.149 10.112 1.00 0.00 C ATOM 575 NH1 ARG A 38 14.482 0.704 9.696 1.00 0.00 N ATOM 576 NH2 ARG A 38 13.795 -0.920 11.165 1.00 0.00 N ATOM 0 H ARG A 38 9.588 0.228 6.997 1.00 0.00 H new ATOM 0 HA ARG A 38 11.239 0.604 4.945 1.00 0.00 H new ATOM 0 HB2 ARG A 38 11.101 -1.457 7.113 1.00 0.00 H new ATOM 0 HB3 ARG A 38 12.281 -1.724 5.845 1.00 0.00 H new ATOM 0 HG2 ARG A 38 13.586 -0.486 7.257 1.00 0.00 H new ATOM 0 HG3 ARG A 38 12.881 0.836 6.349 1.00 0.00 H new ATOM 0 HD2 ARG A 38 12.402 1.598 8.462 1.00 0.00 H new ATOM 0 HD3 ARG A 38 10.964 0.629 8.213 1.00 0.00 H new ATOM 0 HE ARG A 38 11.701 -0.898 9.822 1.00 0.00 H new ATOM 0 HH11 ARG A 38 14.301 1.298 8.887 1.00 0.00 H new ATOM 0 HH12 ARG A 38 15.375 0.766 10.185 1.00 0.00 H new ATOM 0 HH21 ARG A 38 13.085 -1.577 11.488 1.00 0.00 H new ATOM 0 HH22 ARG A 38 14.689 -0.856 11.652 1.00 0.00 H new ATOM 590 N ARG A 39 9.605 -2.212 4.409 1.00 0.00 N ATOM 591 CA ARG A 39 9.258 -3.189 3.385 1.00 0.00 C ATOM 592 C ARG A 39 9.173 -2.531 2.011 1.00 0.00 C ATOM 593 O ARG A 39 9.808 -2.978 1.055 1.00 0.00 O ATOM 594 CB ARG A 39 7.927 -3.863 3.722 1.00 0.00 C ATOM 595 CG ARG A 39 7.959 -4.662 5.015 1.00 0.00 C ATOM 596 CD ARG A 39 6.829 -5.678 5.070 1.00 0.00 C ATOM 597 NE ARG A 39 5.546 -5.052 5.381 1.00 0.00 N ATOM 598 CZ ARG A 39 4.372 -5.627 5.146 1.00 0.00 C ATOM 599 NH1 ARG A 39 4.318 -6.835 4.601 1.00 0.00 N ATOM 600 NH2 ARG A 39 3.248 -4.995 5.457 1.00 0.00 N ATOM 0 H ARG A 39 9.115 -2.337 5.295 1.00 0.00 H new ATOM 0 HA ARG A 39 10.044 -3.944 3.359 1.00 0.00 H new ATOM 0 HB2 ARG A 39 7.152 -3.100 3.795 1.00 0.00 H new ATOM 0 HB3 ARG A 39 7.647 -4.525 2.903 1.00 0.00 H new ATOM 0 HG2 ARG A 39 8.916 -5.176 5.103 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.882 -3.984 5.865 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.758 -6.194 4.112 1.00 0.00 H new ATOM 0 HD3 ARG A 39 7.056 -6.433 5.823 1.00 0.00 H new ATOM 0 HE ARG A 39 5.552 -4.123 5.802 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.180 -7.325 4.361 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.415 -7.274 4.422 1.00 0.00 H new ATOM 0 HH21 ARG A 39 3.285 -4.066 5.877 1.00 0.00 H new ATOM 0 HH22 ARG A 39 2.347 -5.438 5.276 1.00 0.00 H new ATOM 614 N THR A 40 8.384 -1.465 1.919 1.00 0.00 N ATOM 615 CA THR A 40 8.214 -0.745 0.663 1.00 0.00 C ATOM 616 C THR A 40 9.526 -0.672 -0.110 1.00 0.00 C ATOM 617 O THR A 40 9.601 -1.086 -1.267 1.00 0.00 O ATOM 618 CB THR A 40 7.691 0.684 0.900 1.00 0.00 C ATOM 619 OG1 THR A 40 8.637 1.430 1.674 1.00 0.00 O ATOM 620 CG2 THR A 40 6.350 0.656 1.618 1.00 0.00 C ATOM 0 H THR A 40 7.852 -1.081 2.700 1.00 0.00 H new ATOM 0 HA THR A 40 7.480 -1.299 0.078 1.00 0.00 H new ATOM 0 HB THR A 40 7.557 1.164 -0.069 1.00 0.00 H new ATOM 0 HG1 THR A 40 8.654 1.084 2.591 1.00 0.00 H new ATOM 0 HG21 THR A 40 6.000 1.676 1.775 1.00 0.00 H new ATOM 0 HG22 THR A 40 5.625 0.112 1.013 1.00 0.00 H new ATOM 0 HG23 THR A 40 6.464 0.159 2.582 1.00 0.00 H new ATOM 628 N HIS A 41 10.560 -0.142 0.537 1.00 0.00 N ATOM 629 CA HIS A 41 11.871 -0.016 -0.091 1.00 0.00 C ATOM 630 C HIS A 41 12.139 -1.187 -1.030 1.00 0.00 C ATOM 631 O HIS A 41 12.532 -0.997 -2.181 1.00 0.00 O ATOM 632 CB HIS A 41 12.964 0.059 0.975 1.00 0.00 C ATOM 633 CG HIS A 41 12.931 1.322 1.780 1.00 0.00 C ATOM 634 ND1 HIS A 41 12.877 2.577 1.210 1.00 0.00 N ATOM 635 CD2 HIS A 41 12.942 1.519 3.119 1.00 0.00 C ATOM 636 CE1 HIS A 41 12.859 3.491 2.164 1.00 0.00 C ATOM 637 NE2 HIS A 41 12.896 2.875 3.332 1.00 0.00 N ATOM 0 H HIS A 41 10.515 0.207 1.495 1.00 0.00 H new ATOM 0 HA HIS A 41 11.880 0.904 -0.676 1.00 0.00 H new ATOM 0 HB2 HIS A 41 12.863 -0.793 1.647 1.00 0.00 H new ATOM 0 HB3 HIS A 41 13.937 -0.029 0.492 1.00 0.00 H new ATOM 0 HD2 HIS A 41 12.980 0.752 3.879 1.00 0.00 H new ATOM 0 HE1 HIS A 41 12.821 4.560 2.014 1.00 0.00 H new ATOM 0 HE2 HIS A 41 12.891 3.332 4.244 1.00 0.00 H new ATOM 703 N PRO A 46 9.534 1.595 -6.496 1.00 0.00 N ATOM 704 CA PRO A 46 10.198 2.438 -5.498 1.00 0.00 C ATOM 705 C PRO A 46 9.203 3.229 -4.654 1.00 0.00 C ATOM 706 O PRO A 46 9.586 3.912 -3.704 1.00 0.00 O ATOM 707 CB PRO A 46 11.052 3.385 -6.344 1.00 0.00 C ATOM 708 CG PRO A 46 10.361 3.442 -7.663 1.00 0.00 C ATOM 709 CD PRO A 46 9.750 2.083 -7.869 1.00 0.00 C ATOM 0 HA PRO A 46 10.772 1.848 -4.784 1.00 0.00 H new ATOM 0 HB2 PRO A 46 11.117 4.373 -5.888 1.00 0.00 H new ATOM 0 HB3 PRO A 46 12.072 3.013 -6.447 1.00 0.00 H new ATOM 0 HG2 PRO A 46 9.596 4.219 -7.670 1.00 0.00 H new ATOM 0 HG3 PRO A 46 11.064 3.679 -8.462 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.815 2.143 -8.426 1.00 0.00 H new ATOM 0 HD3 PRO A 46 10.414 1.425 -8.430 1.00 0.00 H new ATOM 717 N TYR A 47 7.926 3.131 -5.006 1.00 0.00 N ATOM 718 CA TYR A 47 6.877 3.838 -4.281 1.00 0.00 C ATOM 719 C TYR A 47 5.749 2.888 -3.890 1.00 0.00 C ATOM 720 O TYR A 47 5.352 2.023 -4.670 1.00 0.00 O ATOM 721 CB TYR A 47 6.324 4.982 -5.132 1.00 0.00 C ATOM 722 CG TYR A 47 7.392 5.902 -5.679 1.00 0.00 C ATOM 723 CD1 TYR A 47 7.881 6.959 -4.921 1.00 0.00 C ATOM 724 CD2 TYR A 47 7.913 5.713 -6.953 1.00 0.00 C ATOM 725 CE1 TYR A 47 8.857 7.802 -5.418 1.00 0.00 C ATOM 726 CE2 TYR A 47 8.889 6.550 -7.457 1.00 0.00 C ATOM 727 CZ TYR A 47 9.358 7.593 -6.686 1.00 0.00 C ATOM 728 OH TYR A 47 10.330 8.430 -7.183 1.00 0.00 O ATOM 0 H TYR A 47 7.592 2.569 -5.789 1.00 0.00 H new ATOM 0 HA TYR A 47 7.313 4.249 -3.370 1.00 0.00 H new ATOM 0 HB2 TYR A 47 5.756 4.564 -5.963 1.00 0.00 H new ATOM 0 HB3 TYR A 47 5.626 5.566 -4.531 1.00 0.00 H new ATOM 0 HD1 TYR A 47 7.492 7.125 -3.927 1.00 0.00 H new ATOM 0 HD2 TYR A 47 7.548 4.897 -7.560 1.00 0.00 H new ATOM 0 HE1 TYR A 47 9.225 8.620 -4.817 1.00 0.00 H new ATOM 0 HE2 TYR A 47 9.283 6.389 -8.450 1.00 0.00 H new ATOM 0 HH TYR A 47 10.575 8.146 -8.088 1.00 0.00 H new ATOM 738 N LYS A 48 5.237 3.057 -2.676 1.00 0.00 N ATOM 739 CA LYS A 48 4.153 2.217 -2.179 1.00 0.00 C ATOM 740 C LYS A 48 3.411 2.906 -1.038 1.00 0.00 C ATOM 741 O LYS A 48 4.004 3.247 -0.015 1.00 0.00 O ATOM 742 CB LYS A 48 4.701 0.869 -1.705 1.00 0.00 C ATOM 743 CG LYS A 48 3.674 0.017 -0.980 1.00 0.00 C ATOM 744 CD LYS A 48 4.043 -1.457 -1.021 1.00 0.00 C ATOM 745 CE LYS A 48 3.475 -2.140 -2.255 1.00 0.00 C ATOM 746 NZ LYS A 48 4.183 -3.414 -2.560 1.00 0.00 N ATOM 0 H LYS A 48 5.555 3.768 -2.018 1.00 0.00 H new ATOM 0 HA LYS A 48 3.452 2.050 -2.997 1.00 0.00 H new ATOM 0 HB2 LYS A 48 5.077 0.316 -2.566 1.00 0.00 H new ATOM 0 HB3 LYS A 48 5.549 1.043 -1.043 1.00 0.00 H new ATOM 0 HG2 LYS A 48 3.595 0.344 0.057 1.00 0.00 H new ATOM 0 HG3 LYS A 48 2.694 0.161 -1.435 1.00 0.00 H new ATOM 0 HD2 LYS A 48 5.128 -1.562 -1.013 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.668 -1.952 -0.125 1.00 0.00 H new ATOM 0 HE2 LYS A 48 2.415 -2.341 -2.103 1.00 0.00 H new ATOM 0 HE3 LYS A 48 3.552 -1.468 -3.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.766 -3.849 -3.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 5.190 -3.219 -2.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 4.088 -4.065 -1.755 1.00 0.00 H new ATOM 760 N CYS A 49 2.110 3.106 -1.221 1.00 0.00 N ATOM 761 CA CYS A 49 1.286 3.753 -0.207 1.00 0.00 C ATOM 762 C CYS A 49 0.787 2.738 0.818 1.00 0.00 C ATOM 763 O CYS A 49 0.099 1.778 0.472 1.00 0.00 O ATOM 764 CB CYS A 49 0.097 4.460 -0.861 1.00 0.00 C ATOM 765 SG CYS A 49 -0.891 5.471 0.287 1.00 0.00 S ATOM 0 H CYS A 49 1.604 2.829 -2.062 1.00 0.00 H new ATOM 0 HA CYS A 49 1.901 4.491 0.308 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.465 5.097 -1.665 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.550 3.712 -1.318 1.00 0.00 H new ATOM 0 HG CYS A 49 -1.946 5.918 -0.327 1.00 0.00 H new ATOM 770 N ASP A 50 1.140 2.958 2.079 1.00 0.00 N ATOM 771 CA ASP A 50 0.728 2.064 3.155 1.00 0.00 C ATOM 772 C ASP A 50 -0.752 2.247 3.477 1.00 0.00 C ATOM 773 O ASP A 50 -1.458 1.280 3.760 1.00 0.00 O ATOM 774 CB ASP A 50 1.570 2.317 4.407 1.00 0.00 C ATOM 775 CG ASP A 50 1.840 3.791 4.636 1.00 0.00 C ATOM 776 OD1 ASP A 50 2.814 4.313 4.054 1.00 0.00 O ATOM 777 OD2 ASP A 50 1.077 4.423 5.396 1.00 0.00 O ATOM 0 H ASP A 50 1.710 3.748 2.382 1.00 0.00 H new ATOM 0 HA ASP A 50 0.885 1.038 2.822 1.00 0.00 H new ATOM 0 HB2 ASP A 50 1.056 1.906 5.276 1.00 0.00 H new ATOM 0 HB3 ASP A 50 2.518 1.787 4.317 1.00 0.00 H new ATOM 782 N GLU A 51 -1.213 3.493 3.432 1.00 0.00 N ATOM 783 CA GLU A 51 -2.608 3.801 3.720 1.00 0.00 C ATOM 784 C GLU A 51 -3.539 2.810 3.027 1.00 0.00 C ATOM 785 O GLU A 51 -4.427 2.231 3.654 1.00 0.00 O ATOM 786 CB GLU A 51 -2.941 5.227 3.276 1.00 0.00 C ATOM 787 CG GLU A 51 -2.202 6.297 4.061 1.00 0.00 C ATOM 788 CD GLU A 51 -2.604 6.331 5.522 1.00 0.00 C ATOM 789 OE1 GLU A 51 -1.977 5.613 6.328 1.00 0.00 O ATOM 790 OE2 GLU A 51 -3.547 7.078 5.860 1.00 0.00 O ATOM 0 H GLU A 51 -0.641 4.305 3.199 1.00 0.00 H new ATOM 0 HA GLU A 51 -2.756 3.720 4.797 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -2.702 5.334 2.218 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -4.014 5.389 3.378 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -1.129 6.120 3.987 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -2.396 7.271 3.612 1.00 0.00 H new ATOM 797 N CYS A 52 -3.330 2.620 1.728 1.00 0.00 N ATOM 798 CA CYS A 52 -4.149 1.701 0.947 1.00 0.00 C ATOM 799 C CYS A 52 -3.383 0.418 0.639 1.00 0.00 C ATOM 800 O CYS A 52 -3.902 -0.684 0.814 1.00 0.00 O ATOM 801 CB CYS A 52 -4.597 2.366 -0.356 1.00 0.00 C ATOM 802 SG CYS A 52 -3.226 2.878 -1.440 1.00 0.00 S ATOM 0 H CYS A 52 -2.600 3.091 1.194 1.00 0.00 H new ATOM 0 HA CYS A 52 -5.029 1.445 1.538 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -5.239 1.675 -0.902 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -5.202 3.240 -0.116 1.00 0.00 H new ATOM 0 HG CYS A 52 -2.542 3.819 -0.859 1.00 0.00 H new ATOM 807 N GLY A 53 -2.145 0.569 0.180 1.00 0.00 N ATOM 808 CA GLY A 53 -1.328 -0.585 -0.145 1.00 0.00 C ATOM 809 C GLY A 53 -1.115 -0.743 -1.638 1.00 0.00 C ATOM 810 O GLY A 53 -1.034 -1.861 -2.146 1.00 0.00 O ATOM 0 H GLY A 53 -1.693 1.471 0.027 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -0.361 -0.492 0.349 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -1.802 -1.484 0.248 1.00 0.00 H new ATOM 814 N LYS A 54 -1.026 0.379 -2.343 1.00 0.00 N ATOM 815 CA LYS A 54 -0.821 0.362 -3.787 1.00 0.00 C ATOM 816 C LYS A 54 0.596 0.799 -4.141 1.00 0.00 C ATOM 817 O LYS A 54 1.193 1.624 -3.449 1.00 0.00 O ATOM 818 CB LYS A 54 -1.836 1.277 -4.477 1.00 0.00 C ATOM 819 CG LYS A 54 -2.236 0.804 -5.864 1.00 0.00 C ATOM 820 CD LYS A 54 -1.322 1.379 -6.934 1.00 0.00 C ATOM 821 CE LYS A 54 -2.027 1.468 -8.279 1.00 0.00 C ATOM 822 NZ LYS A 54 -2.300 0.120 -8.852 1.00 0.00 N ATOM 0 H LYS A 54 -1.093 1.313 -1.938 1.00 0.00 H new ATOM 0 HA LYS A 54 -0.965 -0.660 -4.137 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -2.729 1.350 -3.856 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -1.417 2.280 -4.551 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -2.202 -0.285 -5.902 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -3.266 1.098 -6.067 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -0.985 2.371 -6.632 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -0.433 0.755 -7.028 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -2.965 2.010 -8.162 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -1.413 2.041 -8.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -2.781 0.223 -9.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -1.403 -0.388 -8.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -2.907 -0.418 -8.201 1.00 0.00 H new ATOM 836 N ALA A 55 1.129 0.242 -5.224 1.00 0.00 N ATOM 837 CA ALA A 55 2.475 0.578 -5.671 1.00 0.00 C ATOM 838 C ALA A 55 2.437 1.421 -6.941 1.00 0.00 C ATOM 839 O ALA A 55 1.543 1.268 -7.774 1.00 0.00 O ATOM 840 CB ALA A 55 3.286 -0.689 -5.901 1.00 0.00 C ATOM 0 H ALA A 55 0.649 -0.443 -5.807 1.00 0.00 H new ATOM 0 HA ALA A 55 2.955 1.167 -4.889 1.00 0.00 H new ATOM 0 HB1 ALA A 55 4.289 -0.423 -6.235 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.351 -1.254 -4.971 1.00 0.00 H new ATOM 0 HB3 ALA A 55 2.800 -1.299 -6.663 1.00 0.00 H new ATOM 846 N PHE A 56 3.413 2.312 -7.084 1.00 0.00 N ATOM 847 CA PHE A 56 3.490 3.182 -8.252 1.00 0.00 C ATOM 848 C PHE A 56 4.892 3.161 -8.854 1.00 0.00 C ATOM 849 O PHE A 56 5.889 3.142 -8.131 1.00 0.00 O ATOM 850 CB PHE A 56 3.106 4.614 -7.874 1.00 0.00 C ATOM 851 CG PHE A 56 1.866 4.699 -7.031 1.00 0.00 C ATOM 852 CD1 PHE A 56 1.937 4.557 -5.655 1.00 0.00 C ATOM 853 CD2 PHE A 56 0.629 4.923 -7.615 1.00 0.00 C ATOM 854 CE1 PHE A 56 0.797 4.634 -4.877 1.00 0.00 C ATOM 855 CE2 PHE A 56 -0.514 5.002 -6.842 1.00 0.00 C ATOM 856 CZ PHE A 56 -0.429 4.859 -5.471 1.00 0.00 C ATOM 0 H PHE A 56 4.162 2.450 -6.405 1.00 0.00 H new ATOM 0 HA PHE A 56 2.788 2.810 -8.998 1.00 0.00 H new ATOM 0 HB2 PHE A 56 3.934 5.074 -7.335 1.00 0.00 H new ATOM 0 HB3 PHE A 56 2.957 5.194 -8.785 1.00 0.00 H new ATOM 0 HD1 PHE A 56 2.894 4.384 -5.185 1.00 0.00 H new ATOM 0 HD2 PHE A 56 0.558 5.037 -8.687 1.00 0.00 H new ATOM 0 HE1 PHE A 56 0.865 4.518 -3.805 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -1.472 5.175 -7.309 1.00 0.00 H new ATOM 0 HZ PHE A 56 -1.320 4.923 -4.864 1.00 0.00 H new ATOM 866 N ILE A 57 4.959 3.164 -10.181 1.00 0.00 N ATOM 867 CA ILE A 57 6.238 3.146 -10.880 1.00 0.00 C ATOM 868 C ILE A 57 6.835 4.546 -10.971 1.00 0.00 C ATOM 869 O ILE A 57 8.009 4.752 -10.666 1.00 0.00 O ATOM 870 CB ILE A 57 6.095 2.567 -12.300 1.00 0.00 C ATOM 871 CG1 ILE A 57 5.566 1.133 -12.239 1.00 0.00 C ATOM 872 CG2 ILE A 57 7.430 2.614 -13.028 1.00 0.00 C ATOM 873 CD1 ILE A 57 4.056 1.044 -12.274 1.00 0.00 C ATOM 0 H ILE A 57 4.143 3.179 -10.793 1.00 0.00 H new ATOM 0 HA ILE A 57 6.905 2.507 -10.301 1.00 0.00 H new ATOM 0 HB ILE A 57 5.379 3.175 -12.854 1.00 0.00 H new ATOM 0 HG12 ILE A 57 5.975 0.568 -13.076 1.00 0.00 H new ATOM 0 HG13 ILE A 57 5.929 0.659 -11.327 1.00 0.00 H new ATOM 0 HG21 ILE A 57 7.313 2.201 -14.030 1.00 0.00 H new ATOM 0 HG22 ILE A 57 7.770 3.647 -13.099 1.00 0.00 H new ATOM 0 HG23 ILE A 57 8.165 2.027 -12.478 1.00 0.00 H new ATOM 0 HD11 ILE A 57 3.752 -0.002 -12.227 1.00 0.00 H new ATOM 0 HD12 ILE A 57 3.640 1.581 -11.422 1.00 0.00 H new ATOM 0 HD13 ILE A 57 3.687 1.488 -13.198 1.00 0.00 H new ATOM 885 N GLN A 58 6.016 5.506 -11.392 1.00 0.00 N ATOM 886 CA GLN A 58 6.463 6.887 -11.522 1.00 0.00 C ATOM 887 C GLN A 58 6.182 7.673 -10.245 1.00 0.00 C ATOM 888 O GLN A 58 5.542 7.168 -9.322 1.00 0.00 O ATOM 889 CB GLN A 58 5.773 7.559 -12.710 1.00 0.00 C ATOM 890 CG GLN A 58 6.376 7.184 -14.055 1.00 0.00 C ATOM 891 CD GLN A 58 5.686 7.873 -15.216 1.00 0.00 C ATOM 892 OE1 GLN A 58 5.110 7.220 -16.086 1.00 0.00 O ATOM 893 NE2 GLN A 58 5.741 9.199 -15.235 1.00 0.00 N ATOM 0 H GLN A 58 5.041 5.352 -11.648 1.00 0.00 H new ATOM 0 HA GLN A 58 7.540 6.879 -11.693 1.00 0.00 H new ATOM 0 HB2 GLN A 58 4.717 7.289 -12.707 1.00 0.00 H new ATOM 0 HB3 GLN A 58 5.826 8.641 -12.586 1.00 0.00 H new ATOM 0 HG2 GLN A 58 7.434 7.445 -14.060 1.00 0.00 H new ATOM 0 HG3 GLN A 58 6.313 6.104 -14.189 1.00 0.00 H new ATOM 0 HE21 GLN A 58 6.230 9.700 -14.493 1.00 0.00 H new ATOM 0 HE22 GLN A 58 5.295 9.717 -15.992 1.00 0.00 H new ATOM 902 N ARG A 59 6.664 8.911 -10.199 1.00 0.00 N ATOM 903 CA ARG A 59 6.466 9.765 -9.035 1.00 0.00 C ATOM 904 C ARG A 59 5.059 10.356 -9.028 1.00 0.00 C ATOM 905 O ARG A 59 4.323 10.218 -8.051 1.00 0.00 O ATOM 906 CB ARG A 59 7.503 10.890 -9.019 1.00 0.00 C ATOM 907 CG ARG A 59 7.631 11.581 -7.671 1.00 0.00 C ATOM 908 CD ARG A 59 8.678 10.908 -6.798 1.00 0.00 C ATOM 909 NE ARG A 59 10.036 11.192 -7.255 1.00 0.00 N ATOM 910 CZ ARG A 59 11.118 11.004 -6.507 1.00 0.00 C ATOM 911 NH1 ARG A 59 11.000 10.534 -5.272 1.00 0.00 N ATOM 912 NH2 ARG A 59 12.320 11.285 -6.993 1.00 0.00 N ATOM 0 H ARG A 59 7.194 9.344 -10.955 1.00 0.00 H new ATOM 0 HA ARG A 59 6.590 9.153 -8.141 1.00 0.00 H new ATOM 0 HB2 ARG A 59 8.473 10.482 -9.302 1.00 0.00 H new ATOM 0 HB3 ARG A 59 7.236 11.630 -9.773 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.898 12.627 -7.821 1.00 0.00 H new ATOM 0 HG3 ARG A 59 6.668 11.568 -7.161 1.00 0.00 H new ATOM 0 HD2 ARG A 59 8.564 11.247 -5.768 1.00 0.00 H new ATOM 0 HD3 ARG A 59 8.513 9.831 -6.799 1.00 0.00 H new ATOM 0 HE ARG A 59 10.161 11.555 -8.200 1.00 0.00 H new ATOM 0 HH11 ARG A 59 10.078 10.316 -4.895 1.00 0.00 H new ATOM 0 HH12 ARG A 59 11.832 10.390 -4.699 1.00 0.00 H new ATOM 0 HH21 ARG A 59 12.415 11.646 -7.942 1.00 0.00 H new ATOM 0 HH22 ARG A 59 13.149 11.140 -6.417 1.00 0.00 H new ATOM 926 N SER A 60 4.693 11.014 -10.123 1.00 0.00 N ATOM 927 CA SER A 60 3.376 11.629 -10.241 1.00 0.00 C ATOM 928 C SER A 60 2.273 10.601 -10.008 1.00 0.00 C ATOM 929 O SER A 60 1.163 10.945 -9.602 1.00 0.00 O ATOM 930 CB SER A 60 3.210 12.268 -11.621 1.00 0.00 C ATOM 931 OG SER A 60 3.511 11.343 -12.651 1.00 0.00 O ATOM 0 H SER A 60 5.290 11.135 -10.941 1.00 0.00 H new ATOM 0 HA SER A 60 3.294 12.403 -9.478 1.00 0.00 H new ATOM 0 HB2 SER A 60 2.188 12.627 -11.738 1.00 0.00 H new ATOM 0 HB3 SER A 60 3.864 13.136 -11.705 1.00 0.00 H new ATOM 0 HG SER A 60 3.396 11.775 -13.523 1.00 0.00 H new ATOM 937 N HIS A 61 2.588 9.336 -10.269 1.00 0.00 N ATOM 938 CA HIS A 61 1.624 8.255 -10.089 1.00 0.00 C ATOM 939 C HIS A 61 1.145 8.192 -8.642 1.00 0.00 C ATOM 940 O HIS A 61 0.025 7.759 -8.366 1.00 0.00 O ATOM 941 CB HIS A 61 2.245 6.918 -10.492 1.00 0.00 C ATOM 942 CG HIS A 61 2.327 6.718 -11.974 1.00 0.00 C ATOM 943 ND1 HIS A 61 2.423 7.615 -12.984 1.00 0.00 N flip ATOM 944 CD2 HIS A 61 2.315 5.474 -12.568 1.00 0.00 C flip ATOM 945 CE1 HIS A 61 2.467 6.903 -14.157 1.00 0.00 C flip ATOM 946 NE2 HIS A 61 2.401 5.614 -13.879 1.00 0.00 N flip ATOM 0 H HIS A 61 3.502 9.034 -10.606 1.00 0.00 H new ATOM 0 HA HIS A 61 0.765 8.455 -10.730 1.00 0.00 H new ATOM 0 HB2 HIS A 61 3.247 6.850 -10.069 1.00 0.00 H new ATOM 0 HB3 HIS A 61 1.659 6.109 -10.056 1.00 0.00 H new ATOM 0 HD2 HIS A 61 2.246 4.532 -12.044 1.00 0.00 H new ATOM 0 HE1 HIS A 61 2.543 7.328 -15.147 1.00 0.00 H new ATOM 0 HE2 HIS A 61 2.414 4.855 -14.561 1.00 0.00 H new ATOM 954 N LEU A 62 1.999 8.624 -7.721 1.00 0.00 N ATOM 955 CA LEU A 62 1.664 8.616 -6.301 1.00 0.00 C ATOM 956 C LEU A 62 1.255 10.008 -5.830 1.00 0.00 C ATOM 957 O LEU A 62 0.278 10.163 -5.096 1.00 0.00 O ATOM 958 CB LEU A 62 2.852 8.115 -5.479 1.00 0.00 C ATOM 959 CG LEU A 62 2.806 8.416 -3.980 1.00 0.00 C ATOM 960 CD1 LEU A 62 1.773 7.538 -3.291 1.00 0.00 C ATOM 961 CD2 LEU A 62 4.179 8.219 -3.354 1.00 0.00 C ATOM 0 H LEU A 62 2.929 8.985 -7.932 1.00 0.00 H new ATOM 0 HA LEU A 62 0.820 7.941 -6.156 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.930 7.036 -5.610 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.762 8.552 -5.889 1.00 0.00 H new ATOM 0 HG LEU A 62 2.514 9.458 -3.847 1.00 0.00 H new ATOM 0 HD11 LEU A 62 1.754 7.766 -2.225 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.789 7.728 -3.720 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.034 6.489 -3.433 1.00 0.00 H new ATOM 0 HD21 LEU A 62 4.127 8.438 -2.287 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.500 7.187 -3.498 1.00 0.00 H new ATOM 0 HD23 LEU A 62 4.895 8.891 -3.828 1.00 0.00 H new ATOM 973 N ILE A 63 2.007 11.016 -6.258 1.00 0.00 N ATOM 974 CA ILE A 63 1.721 12.395 -5.882 1.00 0.00 C ATOM 975 C ILE A 63 0.233 12.702 -6.013 1.00 0.00 C ATOM 976 O ILE A 63 -0.309 13.524 -5.274 1.00 0.00 O ATOM 977 CB ILE A 63 2.517 13.391 -6.746 1.00 0.00 C ATOM 978 CG1 ILE A 63 4.019 13.192 -6.539 1.00 0.00 C ATOM 979 CG2 ILE A 63 2.115 14.820 -6.414 1.00 0.00 C ATOM 980 CD1 ILE A 63 4.863 14.296 -7.136 1.00 0.00 C ATOM 0 H ILE A 63 2.819 10.904 -6.865 1.00 0.00 H new ATOM 0 HA ILE A 63 2.023 12.508 -4.841 1.00 0.00 H new ATOM 0 HB ILE A 63 2.286 13.205 -7.795 1.00 0.00 H new ATOM 0 HG12 ILE A 63 4.225 13.126 -5.471 1.00 0.00 H new ATOM 0 HG13 ILE A 63 4.315 12.240 -6.980 1.00 0.00 H new ATOM 0 HG21 ILE A 63 2.686 15.512 -7.033 1.00 0.00 H new ATOM 0 HG22 ILE A 63 1.051 14.953 -6.609 1.00 0.00 H new ATOM 0 HG23 ILE A 63 2.319 15.020 -5.362 1.00 0.00 H new ATOM 0 HD11 ILE A 63 5.917 14.089 -6.951 1.00 0.00 H new ATOM 0 HD12 ILE A 63 4.687 14.348 -8.210 1.00 0.00 H new ATOM 0 HD13 ILE A 63 4.595 15.248 -6.677 1.00 0.00 H new ATOM 992 N GLY A 64 -0.424 12.035 -6.957 1.00 0.00 N ATOM 993 CA GLY A 64 -1.844 12.250 -7.166 1.00 0.00 C ATOM 994 C GLY A 64 -2.699 11.415 -6.234 1.00 0.00 C ATOM 995 O GLY A 64 -3.530 11.948 -5.497 1.00 0.00 O ATOM 0 H GLY A 64 0.002 11.350 -7.581 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -2.074 13.305 -7.018 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -2.097 12.010 -8.199 1.00 0.00 H new ATOM 999 N HIS A 65 -2.499 10.101 -6.266 1.00 0.00 N ATOM 1000 CA HIS A 65 -3.260 9.191 -5.418 1.00 0.00 C ATOM 1001 C HIS A 65 -3.377 9.740 -3.999 1.00 0.00 C ATOM 1002 O HIS A 65 -4.450 9.708 -3.397 1.00 0.00 O ATOM 1003 CB HIS A 65 -2.599 7.812 -5.392 1.00 0.00 C ATOM 1004 CG HIS A 65 -2.968 6.994 -4.192 1.00 0.00 C ATOM 1005 ND1 HIS A 65 -4.110 6.224 -4.129 1.00 0.00 N ATOM 1006 CD2 HIS A 65 -2.337 6.828 -3.006 1.00 0.00 C ATOM 1007 CE1 HIS A 65 -4.167 5.620 -2.955 1.00 0.00 C ATOM 1008 NE2 HIS A 65 -3.102 5.969 -2.255 1.00 0.00 N ATOM 0 H HIS A 65 -1.816 9.643 -6.870 1.00 0.00 H new ATOM 0 HA HIS A 65 -4.263 9.097 -5.835 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -2.879 7.267 -6.293 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -1.516 7.936 -5.418 1.00 0.00 H new ATOM 0 HD1 HIS A 65 -4.803 6.135 -4.872 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -1.406 7.286 -2.706 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -4.951 4.954 -2.624 1.00 0.00 H new ATOM 1016 N HIS A 66 -2.265 10.242 -3.471 1.00 0.00 N ATOM 1017 CA HIS A 66 -2.243 10.797 -2.122 1.00 0.00 C ATOM 1018 C HIS A 66 -3.564 11.488 -1.798 1.00 0.00 C ATOM 1019 O HIS A 66 -4.259 11.107 -0.856 1.00 0.00 O ATOM 1020 CB HIS A 66 -1.087 11.787 -1.975 1.00 0.00 C ATOM 1021 CG HIS A 66 0.188 11.154 -1.509 1.00 0.00 C ATOM 1022 ND1 HIS A 66 1.336 11.124 -2.272 1.00 0.00 N ATOM 1023 CD2 HIS A 66 0.492 10.525 -0.350 1.00 0.00 C ATOM 1024 CE1 HIS A 66 2.291 10.503 -1.603 1.00 0.00 C ATOM 1025 NE2 HIS A 66 1.805 10.130 -0.433 1.00 0.00 N ATOM 0 H HIS A 66 -1.368 10.276 -3.956 1.00 0.00 H new ATOM 0 HA HIS A 66 -2.101 9.976 -1.419 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -0.912 12.274 -2.935 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -1.375 12.567 -1.270 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -0.174 10.364 0.485 1.00 0.00 H new ATOM 0 HE1 HIS A 66 3.298 10.330 -1.953 1.00 0.00 H new ATOM 0 HE2 HIS A 66 2.321 9.630 0.291 1.00 0.00 H new ATOM 1033 N ARG A 67 -3.903 12.505 -2.583 1.00 0.00 N ATOM 1034 CA ARG A 67 -5.140 13.250 -2.377 1.00 0.00 C ATOM 1035 C ARG A 67 -6.289 12.309 -2.025 1.00 0.00 C ATOM 1036 O ARG A 67 -7.091 12.597 -1.138 1.00 0.00 O ATOM 1037 CB ARG A 67 -5.490 14.054 -3.630 1.00 0.00 C ATOM 1038 CG ARG A 67 -6.215 13.243 -4.691 1.00 0.00 C ATOM 1039 CD ARG A 67 -6.351 14.021 -5.991 1.00 0.00 C ATOM 1040 NE ARG A 67 -6.413 13.139 -7.153 1.00 0.00 N ATOM 1041 CZ ARG A 67 -6.440 13.577 -8.407 1.00 0.00 C ATOM 1042 NH1 ARG A 67 -6.412 14.878 -8.659 1.00 0.00 N ATOM 1043 NH2 ARG A 67 -6.496 12.712 -9.412 1.00 0.00 N ATOM 0 H ARG A 67 -3.339 12.832 -3.367 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.988 13.936 -1.544 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -6.112 14.902 -3.345 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -4.574 14.460 -4.058 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -5.672 12.316 -4.876 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -7.204 12.966 -4.326 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -7.251 14.635 -5.954 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -5.506 14.701 -6.097 1.00 0.00 H new ATOM 0 HE ARG A 67 -6.437 12.132 -6.993 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -6.370 15.546 -7.889 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -6.433 15.211 -9.623 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -6.518 11.710 -9.222 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -6.517 13.049 -10.374 1.00 0.00 H new ATOM 1057 N VAL A 68 -6.361 11.184 -2.729 1.00 0.00 N ATOM 1058 CA VAL A 68 -7.411 10.200 -2.491 1.00 0.00 C ATOM 1059 C VAL A 68 -7.700 10.054 -1.001 1.00 0.00 C ATOM 1060 O VAL A 68 -8.851 10.130 -0.570 1.00 0.00 O ATOM 1061 CB VAL A 68 -7.032 8.823 -3.067 1.00 0.00 C ATOM 1062 CG1 VAL A 68 -8.107 7.796 -2.748 1.00 0.00 C ATOM 1063 CG2 VAL A 68 -6.801 8.919 -4.567 1.00 0.00 C ATOM 0 H VAL A 68 -5.705 10.931 -3.468 1.00 0.00 H new ATOM 0 HA VAL A 68 -8.305 10.563 -2.998 1.00 0.00 H new ATOM 0 HB VAL A 68 -6.103 8.496 -2.600 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -7.821 6.829 -3.163 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -8.217 7.708 -1.667 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -9.054 8.113 -3.185 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -6.534 7.937 -4.958 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -7.712 9.268 -5.054 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -5.991 9.621 -4.766 1.00 0.00 H new