USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=19 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 130:sc= 0.396! USER MOD Set 1.2: A 52 CYS SG : rot -56:sc= -1.03 USER MOD Set 1.3: A 65 HIS : no HD1:sc= -0.717 K(o=-1.4,f=-4.2) USER MOD Set 2.1: A 21 CYS SG : rot -132:sc= -1.91 USER MOD Set 2.2: A 24 CYS SG : rot -104:sc= 0.966 USER MOD Set 2.3: A 37 HIS : no HD1:sc= -0.91 K(o=-1.3,f=-3.4) USER MOD Set 2.4: A 41 HIS : no HE2:sc= 0.534 K(o=-1.3,f=-5.6) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0618) USER MOD Single : A 26 LYS NZ :NH3+ -117:sc= 0.238 (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= 0.00229 K(o=0.0023,f=-1.8) USER MOD Single : A 31 SER OG : rot 180:sc= -0.0119 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 180:sc= 0 USER MOD Single : A 47 TYR OH : rot 180:sc= -0.0577 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ -112:sc= 1.26 (180deg=-0.0468) USER MOD Single : A 58 GLN : amide:sc= -0.167 K(o=-0.17,f=-1.7) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 61 HIS :FLIP no HD1:sc= -2.68! C(o=-3.6!,f=-2.7!) USER MOD Single : A 66 HIS : no HE2:sc= -0.107 K(o=-0.11,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 285 N TYR A 19 9.154 6.537 17.133 1.00 0.00 N ATOM 286 CA TYR A 19 10.052 6.241 16.023 1.00 0.00 C ATOM 287 C TYR A 19 9.546 6.871 14.729 1.00 0.00 C ATOM 288 O TYR A 19 8.354 7.145 14.582 1.00 0.00 O ATOM 289 CB TYR A 19 10.195 4.728 15.844 1.00 0.00 C ATOM 290 CG TYR A 19 10.999 4.063 16.938 1.00 0.00 C ATOM 291 CD1 TYR A 19 10.681 4.256 18.277 1.00 0.00 C ATOM 292 CD2 TYR A 19 12.077 3.240 16.633 1.00 0.00 C ATOM 293 CE1 TYR A 19 11.414 3.650 19.280 1.00 0.00 C ATOM 294 CE2 TYR A 19 12.814 2.629 17.629 1.00 0.00 C ATOM 295 CZ TYR A 19 12.479 2.838 18.951 1.00 0.00 C ATOM 296 OH TYR A 19 13.210 2.232 19.946 1.00 0.00 O ATOM 0 HA TYR A 19 11.028 6.667 16.256 1.00 0.00 H new ATOM 0 HB2 TYR A 19 9.202 4.279 15.810 1.00 0.00 H new ATOM 0 HB3 TYR A 19 10.669 4.527 14.883 1.00 0.00 H new ATOM 0 HD1 TYR A 19 9.847 4.890 18.538 1.00 0.00 H new ATOM 0 HD2 TYR A 19 12.343 3.075 15.599 1.00 0.00 H new ATOM 0 HE1 TYR A 19 11.154 3.812 20.316 1.00 0.00 H new ATOM 0 HE2 TYR A 19 13.648 1.991 17.374 1.00 0.00 H new ATOM 0 HH TYR A 19 13.924 1.693 19.546 1.00 0.00 H new ATOM 306 N LYS A 20 10.460 7.098 13.792 1.00 0.00 N ATOM 307 CA LYS A 20 10.109 7.695 12.509 1.00 0.00 C ATOM 308 C LYS A 20 11.079 7.249 11.419 1.00 0.00 C ATOM 309 O LYS A 20 12.295 7.267 11.610 1.00 0.00 O ATOM 310 CB LYS A 20 10.111 9.221 12.615 1.00 0.00 C ATOM 311 CG LYS A 20 10.039 9.924 11.270 1.00 0.00 C ATOM 312 CD LYS A 20 10.224 11.426 11.415 1.00 0.00 C ATOM 313 CE LYS A 20 10.719 12.054 10.122 1.00 0.00 C ATOM 314 NZ LYS A 20 12.161 11.772 9.885 1.00 0.00 N ATOM 0 H LYS A 20 11.450 6.877 13.897 1.00 0.00 H new ATOM 0 HA LYS A 20 9.108 7.358 12.241 1.00 0.00 H new ATOM 0 HB2 LYS A 20 9.265 9.536 13.226 1.00 0.00 H new ATOM 0 HB3 LYS A 20 11.015 9.540 13.134 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.807 9.524 10.608 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.076 9.719 10.802 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.278 11.884 11.704 1.00 0.00 H new ATOM 0 HD3 LYS A 20 10.935 11.630 12.215 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.132 11.674 9.286 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.561 13.132 10.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 12.511 12.376 9.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 12.701 11.970 10.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 12.281 10.773 9.624 1.00 0.00 H new ATOM 328 N CYS A 21 10.533 6.850 10.275 1.00 0.00 N ATOM 329 CA CYS A 21 11.348 6.401 9.153 1.00 0.00 C ATOM 330 C CYS A 21 12.181 7.550 8.591 1.00 0.00 C ATOM 331 O CYS A 21 11.652 8.456 7.947 1.00 0.00 O ATOM 332 CB CYS A 21 10.461 5.814 8.053 1.00 0.00 C ATOM 333 SG CYS A 21 11.380 4.942 6.744 1.00 0.00 S ATOM 0 H CYS A 21 9.528 6.829 10.101 1.00 0.00 H new ATOM 0 HA CYS A 21 12.025 5.628 9.515 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.749 5.123 8.505 1.00 0.00 H new ATOM 0 HB3 CYS A 21 9.881 6.618 7.601 1.00 0.00 H new ATOM 0 HG CYS A 21 10.953 5.333 5.580 1.00 0.00 H new ATOM 338 N ASP A 22 13.485 7.504 8.839 1.00 0.00 N ATOM 339 CA ASP A 22 14.392 8.540 8.357 1.00 0.00 C ATOM 340 C ASP A 22 14.787 8.284 6.906 1.00 0.00 C ATOM 341 O ASP A 22 15.947 8.447 6.532 1.00 0.00 O ATOM 342 CB ASP A 22 15.642 8.602 9.236 1.00 0.00 C ATOM 343 CG ASP A 22 15.456 9.498 10.445 1.00 0.00 C ATOM 344 OD1 ASP A 22 15.212 10.708 10.256 1.00 0.00 O ATOM 345 OD2 ASP A 22 15.553 8.989 11.581 1.00 0.00 O ATOM 0 H ASP A 22 13.938 6.761 9.371 1.00 0.00 H new ATOM 0 HA ASP A 22 13.873 9.497 8.410 1.00 0.00 H new ATOM 0 HB2 ASP A 22 15.899 7.596 9.569 1.00 0.00 H new ATOM 0 HB3 ASP A 22 16.482 8.966 8.644 1.00 0.00 H new ATOM 350 N GLU A 23 13.813 7.882 6.095 1.00 0.00 N ATOM 351 CA GLU A 23 14.061 7.602 4.686 1.00 0.00 C ATOM 352 C GLU A 23 13.067 8.348 3.800 1.00 0.00 C ATOM 353 O GLU A 23 13.436 8.900 2.763 1.00 0.00 O ATOM 354 CB GLU A 23 13.971 6.098 4.418 1.00 0.00 C ATOM 355 CG GLU A 23 15.247 5.343 4.751 1.00 0.00 C ATOM 356 CD GLU A 23 15.446 4.120 3.876 1.00 0.00 C ATOM 357 OE1 GLU A 23 15.153 4.204 2.665 1.00 0.00 O ATOM 358 OE2 GLU A 23 15.893 3.080 4.402 1.00 0.00 O ATOM 0 H GLU A 23 12.846 7.743 6.389 1.00 0.00 H new ATOM 0 HA GLU A 23 15.067 7.947 4.445 1.00 0.00 H new ATOM 0 HB2 GLU A 23 13.150 5.682 5.002 1.00 0.00 H new ATOM 0 HB3 GLU A 23 13.728 5.939 3.367 1.00 0.00 H new ATOM 0 HG2 GLU A 23 16.101 6.011 4.635 1.00 0.00 H new ATOM 0 HG3 GLU A 23 15.221 5.037 5.797 1.00 0.00 H new ATOM 365 N CYS A 24 11.805 8.358 4.216 1.00 0.00 N ATOM 366 CA CYS A 24 10.757 9.034 3.462 1.00 0.00 C ATOM 367 C CYS A 24 10.033 10.057 4.333 1.00 0.00 C ATOM 368 O CYS A 24 9.837 11.203 3.930 1.00 0.00 O ATOM 369 CB CYS A 24 9.756 8.015 2.914 1.00 0.00 C ATOM 370 SG CYS A 24 9.229 6.764 4.129 1.00 0.00 S ATOM 0 H CYS A 24 11.484 7.905 5.072 1.00 0.00 H new ATOM 0 HA CYS A 24 11.225 9.559 2.629 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.876 8.545 2.550 1.00 0.00 H new ATOM 0 HB3 CYS A 24 10.201 7.509 2.057 1.00 0.00 H new ATOM 0 HG CYS A 24 9.829 5.638 3.880 1.00 0.00 H new ATOM 375 N GLY A 25 9.639 9.634 5.530 1.00 0.00 N ATOM 376 CA GLY A 25 8.942 10.524 6.439 1.00 0.00 C ATOM 377 C GLY A 25 7.721 9.877 7.063 1.00 0.00 C ATOM 378 O GLY A 25 6.670 10.506 7.188 1.00 0.00 O ATOM 0 H GLY A 25 9.790 8.690 5.886 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.625 10.840 7.228 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.638 11.422 5.901 1.00 0.00 H new ATOM 382 N LYS A 26 7.859 8.615 7.455 1.00 0.00 N ATOM 383 CA LYS A 26 6.759 7.880 8.069 1.00 0.00 C ATOM 384 C LYS A 26 7.000 7.688 9.563 1.00 0.00 C ATOM 385 O LYS A 26 8.104 7.914 10.057 1.00 0.00 O ATOM 386 CB LYS A 26 6.586 6.519 7.391 1.00 0.00 C ATOM 387 CG LYS A 26 5.214 5.903 7.604 1.00 0.00 C ATOM 388 CD LYS A 26 4.849 4.952 6.477 1.00 0.00 C ATOM 389 CE LYS A 26 3.348 4.711 6.415 1.00 0.00 C ATOM 390 NZ LYS A 26 2.929 3.596 7.309 1.00 0.00 N ATOM 0 H LYS A 26 8.722 8.080 7.358 1.00 0.00 H new ATOM 0 HA LYS A 26 5.848 8.463 7.937 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.763 6.630 6.321 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.345 5.835 7.770 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.198 5.367 8.553 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.466 6.693 7.671 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.192 5.363 5.527 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.365 4.003 6.619 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.822 5.622 6.699 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.059 4.483 5.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.527 2.826 6.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.754 3.243 7.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.213 3.940 7.980 1.00 0.00 H new ATOM 404 N SER A 27 5.960 7.269 10.277 1.00 0.00 N ATOM 405 CA SER A 27 6.058 7.049 11.715 1.00 0.00 C ATOM 406 C SER A 27 5.251 5.824 12.134 1.00 0.00 C ATOM 407 O SER A 27 4.203 5.530 11.558 1.00 0.00 O ATOM 408 CB SER A 27 5.567 8.282 12.476 1.00 0.00 C ATOM 409 OG SER A 27 4.264 8.652 12.060 1.00 0.00 O ATOM 0 H SER A 27 5.039 7.075 9.883 1.00 0.00 H new ATOM 0 HA SER A 27 7.106 6.873 11.960 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.566 8.076 13.546 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.254 9.112 12.312 1.00 0.00 H new ATOM 0 HG SER A 27 3.972 9.441 12.562 1.00 0.00 H new ATOM 415 N PHE A 28 5.747 5.112 13.141 1.00 0.00 N ATOM 416 CA PHE A 28 5.073 3.918 13.637 1.00 0.00 C ATOM 417 C PHE A 28 5.061 3.895 15.163 1.00 0.00 C ATOM 418 O PHE A 28 5.826 4.609 15.811 1.00 0.00 O ATOM 419 CB PHE A 28 5.761 2.660 13.102 1.00 0.00 C ATOM 420 CG PHE A 28 5.863 2.624 11.604 1.00 0.00 C ATOM 421 CD1 PHE A 28 6.849 3.342 10.947 1.00 0.00 C ATOM 422 CD2 PHE A 28 4.974 1.872 10.854 1.00 0.00 C ATOM 423 CE1 PHE A 28 6.947 3.310 9.568 1.00 0.00 C ATOM 424 CE2 PHE A 28 5.067 1.837 9.475 1.00 0.00 C ATOM 425 CZ PHE A 28 6.054 2.558 8.832 1.00 0.00 C ATOM 0 H PHE A 28 6.613 5.341 13.629 1.00 0.00 H new ATOM 0 HA PHE A 28 4.042 3.939 13.283 1.00 0.00 H new ATOM 0 HB2 PHE A 28 6.762 2.594 13.528 1.00 0.00 H new ATOM 0 HB3 PHE A 28 5.211 1.782 13.442 1.00 0.00 H new ATOM 0 HD1 PHE A 28 7.549 3.933 11.518 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.200 1.307 11.352 1.00 0.00 H new ATOM 0 HE1 PHE A 28 7.721 3.873 9.068 1.00 0.00 H new ATOM 0 HE2 PHE A 28 4.368 1.246 8.901 1.00 0.00 H new ATOM 0 HZ PHE A 28 6.127 2.533 7.755 1.00 0.00 H new ATOM 435 N SER A 29 4.187 3.070 15.729 1.00 0.00 N ATOM 436 CA SER A 29 4.071 2.956 17.178 1.00 0.00 C ATOM 437 C SER A 29 5.150 2.035 17.739 1.00 0.00 C ATOM 438 O SER A 29 5.779 2.341 18.753 1.00 0.00 O ATOM 439 CB SER A 29 2.686 2.430 17.561 1.00 0.00 C ATOM 440 OG SER A 29 1.663 3.259 17.038 1.00 0.00 O ATOM 0 H SER A 29 3.548 2.470 15.206 1.00 0.00 H new ATOM 0 HA SER A 29 4.206 3.949 17.607 1.00 0.00 H new ATOM 0 HB2 SER A 29 2.563 1.414 17.185 1.00 0.00 H new ATOM 0 HB3 SER A 29 2.599 2.381 18.646 1.00 0.00 H new ATOM 0 HG SER A 29 0.788 2.900 17.295 1.00 0.00 H new ATOM 446 N HIS A 30 5.360 0.904 17.072 1.00 0.00 N ATOM 447 CA HIS A 30 6.363 -0.063 17.502 1.00 0.00 C ATOM 448 C HIS A 30 7.590 -0.013 16.597 1.00 0.00 C ATOM 449 O HIS A 30 7.487 0.311 15.413 1.00 0.00 O ATOM 450 CB HIS A 30 5.774 -1.474 17.505 1.00 0.00 C ATOM 451 CG HIS A 30 6.386 -2.376 18.532 1.00 0.00 C ATOM 452 ND1 HIS A 30 7.418 -3.247 18.250 1.00 0.00 N ATOM 453 CD2 HIS A 30 6.107 -2.539 19.846 1.00 0.00 C ATOM 454 CE1 HIS A 30 7.746 -3.907 19.346 1.00 0.00 C ATOM 455 NE2 HIS A 30 6.966 -3.496 20.329 1.00 0.00 N ATOM 0 H HIS A 30 4.849 0.635 16.231 1.00 0.00 H new ATOM 0 HA HIS A 30 6.670 0.196 18.515 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.700 -1.410 17.683 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.908 -1.917 16.518 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.350 -2.014 20.410 1.00 0.00 H new ATOM 0 HE1 HIS A 30 8.520 -4.656 19.425 1.00 0.00 H new ATOM 0 HE2 HIS A 30 6.996 -3.834 21.291 1.00 0.00 H new ATOM 463 N SER A 31 8.750 -0.334 17.161 1.00 0.00 N ATOM 464 CA SER A 31 9.997 -0.321 16.405 1.00 0.00 C ATOM 465 C SER A 31 10.028 -1.459 15.389 1.00 0.00 C ATOM 466 O SER A 31 10.341 -1.251 14.217 1.00 0.00 O ATOM 467 CB SER A 31 11.193 -0.434 17.352 1.00 0.00 C ATOM 468 OG SER A 31 11.081 -1.578 18.180 1.00 0.00 O ATOM 0 H SER A 31 8.852 -0.606 18.139 1.00 0.00 H new ATOM 0 HA SER A 31 10.057 0.625 15.867 1.00 0.00 H new ATOM 0 HB2 SER A 31 12.115 -0.489 16.773 1.00 0.00 H new ATOM 0 HB3 SER A 31 11.257 0.461 17.970 1.00 0.00 H new ATOM 0 HG SER A 31 11.858 -1.629 18.775 1.00 0.00 H new ATOM 474 N SER A 32 9.702 -2.663 15.848 1.00 0.00 N ATOM 475 CA SER A 32 9.696 -3.836 14.982 1.00 0.00 C ATOM 476 C SER A 32 9.018 -3.524 13.651 1.00 0.00 C ATOM 477 O SER A 32 9.549 -3.834 12.584 1.00 0.00 O ATOM 478 CB SER A 32 8.982 -5.001 15.670 1.00 0.00 C ATOM 479 OG SER A 32 8.820 -6.095 14.784 1.00 0.00 O ATOM 0 H SER A 32 9.438 -2.852 16.815 1.00 0.00 H new ATOM 0 HA SER A 32 10.731 -4.118 14.786 1.00 0.00 H new ATOM 0 HB2 SER A 32 9.553 -5.317 16.543 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.007 -4.673 16.029 1.00 0.00 H new ATOM 0 HG SER A 32 8.363 -6.827 15.248 1.00 0.00 H new ATOM 485 N ASP A 33 7.843 -2.910 13.722 1.00 0.00 N ATOM 486 CA ASP A 33 7.092 -2.555 12.524 1.00 0.00 C ATOM 487 C ASP A 33 7.946 -1.722 11.573 1.00 0.00 C ATOM 488 O ASP A 33 8.188 -2.116 10.432 1.00 0.00 O ATOM 489 CB ASP A 33 5.825 -1.784 12.899 1.00 0.00 C ATOM 490 CG ASP A 33 4.784 -2.667 13.560 1.00 0.00 C ATOM 491 OD1 ASP A 33 5.074 -3.218 14.642 1.00 0.00 O ATOM 492 OD2 ASP A 33 3.680 -2.805 12.994 1.00 0.00 O ATOM 0 H ASP A 33 7.389 -2.647 14.597 1.00 0.00 H new ATOM 0 HA ASP A 33 6.810 -3.478 12.017 1.00 0.00 H new ATOM 0 HB2 ASP A 33 6.086 -0.968 13.573 1.00 0.00 H new ATOM 0 HB3 ASP A 33 5.399 -1.333 12.003 1.00 0.00 H new ATOM 497 N LEU A 34 8.399 -0.568 12.051 1.00 0.00 N ATOM 498 CA LEU A 34 9.227 0.322 11.244 1.00 0.00 C ATOM 499 C LEU A 34 10.325 -0.457 10.527 1.00 0.00 C ATOM 500 O LEU A 34 10.455 -0.384 9.305 1.00 0.00 O ATOM 501 CB LEU A 34 9.847 1.410 12.122 1.00 0.00 C ATOM 502 CG LEU A 34 10.934 2.262 11.467 1.00 0.00 C ATOM 503 CD1 LEU A 34 10.347 3.111 10.350 1.00 0.00 C ATOM 504 CD2 LEU A 34 11.619 3.141 12.504 1.00 0.00 C ATOM 0 H LEU A 34 8.207 -0.227 12.993 1.00 0.00 H new ATOM 0 HA LEU A 34 8.590 0.790 10.493 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.051 2.072 12.463 1.00 0.00 H new ATOM 0 HB3 LEU A 34 10.269 0.937 13.009 1.00 0.00 H new ATOM 0 HG LEU A 34 11.680 1.595 11.034 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.136 3.711 9.896 1.00 0.00 H new ATOM 0 HD12 LEU A 34 9.904 2.462 9.595 1.00 0.00 H new ATOM 0 HD13 LEU A 34 9.580 3.769 10.758 1.00 0.00 H new ATOM 0 HD21 LEU A 34 12.390 3.741 12.020 1.00 0.00 H new ATOM 0 HD22 LEU A 34 10.883 3.800 12.966 1.00 0.00 H new ATOM 0 HD23 LEU A 34 12.075 2.513 13.269 1.00 0.00 H new ATOM 516 N SER A 35 11.112 -1.203 11.295 1.00 0.00 N ATOM 517 CA SER A 35 12.201 -1.994 10.734 1.00 0.00 C ATOM 518 C SER A 35 11.755 -2.706 9.460 1.00 0.00 C ATOM 519 O SER A 35 12.506 -2.796 8.489 1.00 0.00 O ATOM 520 CB SER A 35 12.695 -3.019 11.757 1.00 0.00 C ATOM 521 OG SER A 35 13.674 -3.873 11.191 1.00 0.00 O ATOM 0 H SER A 35 11.016 -1.276 12.308 1.00 0.00 H new ATOM 0 HA SER A 35 13.018 -1.317 10.485 1.00 0.00 H new ATOM 0 HB2 SER A 35 13.114 -2.503 12.621 1.00 0.00 H new ATOM 0 HB3 SER A 35 11.855 -3.612 12.117 1.00 0.00 H new ATOM 0 HG SER A 35 13.975 -4.518 11.865 1.00 0.00 H new ATOM 527 N LYS A 36 10.525 -3.210 9.471 1.00 0.00 N ATOM 528 CA LYS A 36 9.975 -3.912 8.318 1.00 0.00 C ATOM 529 C LYS A 36 9.634 -2.935 7.198 1.00 0.00 C ATOM 530 O LYS A 36 10.023 -3.134 6.046 1.00 0.00 O ATOM 531 CB LYS A 36 8.726 -4.699 8.722 1.00 0.00 C ATOM 532 CG LYS A 36 9.033 -5.987 9.466 1.00 0.00 C ATOM 533 CD LYS A 36 7.896 -6.377 10.396 1.00 0.00 C ATOM 534 CE LYS A 36 8.190 -7.684 11.117 1.00 0.00 C ATOM 535 NZ LYS A 36 7.893 -8.868 10.264 1.00 0.00 N ATOM 0 H LYS A 36 9.890 -3.145 10.267 1.00 0.00 H new ATOM 0 HA LYS A 36 10.731 -4.606 7.952 1.00 0.00 H new ATOM 0 HB2 LYS A 36 8.096 -4.068 9.349 1.00 0.00 H new ATOM 0 HB3 LYS A 36 8.150 -4.935 7.827 1.00 0.00 H new ATOM 0 HG2 LYS A 36 9.210 -6.789 8.749 1.00 0.00 H new ATOM 0 HG3 LYS A 36 9.950 -5.866 10.042 1.00 0.00 H new ATOM 0 HD2 LYS A 36 7.735 -5.585 11.127 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.974 -6.475 9.824 1.00 0.00 H new ATOM 0 HE2 LYS A 36 9.238 -7.706 11.416 1.00 0.00 H new ATOM 0 HE3 LYS A 36 7.597 -7.736 12.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 8.107 -9.738 10.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 6.887 -8.862 9.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 8.477 -8.832 9.405 1.00 0.00 H new ATOM 549 N HIS A 37 8.905 -1.878 7.542 1.00 0.00 N ATOM 550 CA HIS A 37 8.513 -0.869 6.565 1.00 0.00 C ATOM 551 C HIS A 37 9.686 -0.502 5.662 1.00 0.00 C ATOM 552 O HIS A 37 9.605 -0.629 4.440 1.00 0.00 O ATOM 553 CB HIS A 37 7.990 0.381 7.274 1.00 0.00 C ATOM 554 CG HIS A 37 8.132 1.633 6.464 1.00 0.00 C ATOM 555 ND1 HIS A 37 7.354 1.907 5.359 1.00 0.00 N ATOM 556 CD2 HIS A 37 8.969 2.688 6.604 1.00 0.00 C ATOM 557 CE1 HIS A 37 7.706 3.076 4.854 1.00 0.00 C ATOM 558 NE2 HIS A 37 8.684 3.570 5.591 1.00 0.00 N ATOM 0 H HIS A 37 8.574 -1.698 8.490 1.00 0.00 H new ATOM 0 HA HIS A 37 7.718 -1.287 5.947 1.00 0.00 H new ATOM 0 HB2 HIS A 37 6.938 0.235 7.521 1.00 0.00 H new ATOM 0 HB3 HIS A 37 8.525 0.505 8.216 1.00 0.00 H new ATOM 0 HD2 HIS A 37 9.721 2.813 7.370 1.00 0.00 H new ATOM 0 HE1 HIS A 37 7.268 3.547 3.986 1.00 0.00 H new ATOM 0 HE2 HIS A 37 9.152 4.462 5.433 1.00 0.00 H new ATOM 566 N ARG A 38 10.776 -0.047 6.271 1.00 0.00 N ATOM 567 CA ARG A 38 11.965 0.340 5.521 1.00 0.00 C ATOM 568 C ARG A 38 12.173 -0.577 4.320 1.00 0.00 C ATOM 569 O ARG A 38 12.688 -0.154 3.285 1.00 0.00 O ATOM 570 CB ARG A 38 13.199 0.302 6.425 1.00 0.00 C ATOM 571 CG ARG A 38 13.517 1.637 7.079 1.00 0.00 C ATOM 572 CD ARG A 38 12.699 1.846 8.344 1.00 0.00 C ATOM 573 NE ARG A 38 13.392 1.353 9.531 1.00 0.00 N ATOM 574 CZ ARG A 38 14.276 2.069 10.218 1.00 0.00 C ATOM 575 NH1 ARG A 38 14.572 3.304 9.837 1.00 0.00 N ATOM 576 NH2 ARG A 38 14.864 1.551 11.288 1.00 0.00 N ATOM 0 H ARG A 38 10.860 0.063 7.282 1.00 0.00 H new ATOM 0 HA ARG A 38 11.820 1.358 5.158 1.00 0.00 H new ATOM 0 HB2 ARG A 38 13.046 -0.447 7.202 1.00 0.00 H new ATOM 0 HB3 ARG A 38 14.059 -0.019 5.838 1.00 0.00 H new ATOM 0 HG2 ARG A 38 14.579 1.682 7.320 1.00 0.00 H new ATOM 0 HG3 ARG A 38 13.315 2.445 6.376 1.00 0.00 H new ATOM 0 HD2 ARG A 38 12.483 2.908 8.465 1.00 0.00 H new ATOM 0 HD3 ARG A 38 11.741 1.335 8.245 1.00 0.00 H new ATOM 0 HE ARG A 38 13.186 0.406 9.851 1.00 0.00 H new ATOM 0 HH11 ARG A 38 14.121 3.706 9.015 1.00 0.00 H new ATOM 0 HH12 ARG A 38 15.251 3.852 10.366 1.00 0.00 H new ATOM 0 HH21 ARG A 38 14.638 0.602 11.585 1.00 0.00 H new ATOM 0 HH22 ARG A 38 15.542 2.102 11.814 1.00 0.00 H new ATOM 590 N ARG A 39 11.770 -1.835 4.466 1.00 0.00 N ATOM 591 CA ARG A 39 11.913 -2.813 3.394 1.00 0.00 C ATOM 592 C ARG A 39 11.356 -2.267 2.082 1.00 0.00 C ATOM 593 O ARG A 39 12.015 -2.322 1.044 1.00 0.00 O ATOM 594 CB ARG A 39 11.198 -4.114 3.762 1.00 0.00 C ATOM 595 CG ARG A 39 11.821 -4.837 4.945 1.00 0.00 C ATOM 596 CD ARG A 39 10.943 -5.984 5.422 1.00 0.00 C ATOM 597 NE ARG A 39 11.696 -6.963 6.201 1.00 0.00 N ATOM 598 CZ ARG A 39 11.332 -8.233 6.335 1.00 0.00 C ATOM 599 NH1 ARG A 39 10.231 -8.676 5.744 1.00 0.00 N ATOM 600 NH2 ARG A 39 12.070 -9.063 7.062 1.00 0.00 N ATOM 0 H ARG A 39 11.342 -2.201 5.316 1.00 0.00 H new ATOM 0 HA ARG A 39 12.976 -3.016 3.261 1.00 0.00 H new ATOM 0 HB2 ARG A 39 10.155 -3.894 3.990 1.00 0.00 H new ATOM 0 HB3 ARG A 39 11.202 -4.778 2.898 1.00 0.00 H new ATOM 0 HG2 ARG A 39 12.801 -5.221 4.663 1.00 0.00 H new ATOM 0 HG3 ARG A 39 11.977 -4.133 5.762 1.00 0.00 H new ATOM 0 HD2 ARG A 39 10.128 -5.589 6.028 1.00 0.00 H new ATOM 0 HD3 ARG A 39 10.491 -6.476 4.561 1.00 0.00 H new ATOM 0 HE ARG A 39 12.549 -6.654 6.668 1.00 0.00 H new ATOM 0 HH11 ARG A 39 9.661 -8.041 5.185 1.00 0.00 H new ATOM 0 HH12 ARG A 39 9.954 -9.652 5.848 1.00 0.00 H new ATOM 0 HH21 ARG A 39 12.917 -8.725 7.518 1.00 0.00 H new ATOM 0 HH22 ARG A 39 11.790 -10.038 7.164 1.00 0.00 H new ATOM 614 N THR A 40 10.137 -1.740 2.137 1.00 0.00 N ATOM 615 CA THR A 40 9.490 -1.186 0.954 1.00 0.00 C ATOM 616 C THR A 40 10.470 -0.363 0.126 1.00 0.00 C ATOM 617 O THR A 40 10.316 -0.233 -1.089 1.00 0.00 O ATOM 618 CB THR A 40 8.287 -0.301 1.334 1.00 0.00 C ATOM 619 OG1 THR A 40 7.760 0.337 0.166 1.00 0.00 O ATOM 620 CG2 THR A 40 8.691 0.752 2.355 1.00 0.00 C ATOM 0 H THR A 40 9.578 -1.685 2.988 1.00 0.00 H new ATOM 0 HA THR A 40 9.138 -2.031 0.362 1.00 0.00 H new ATOM 0 HB THR A 40 7.521 -0.938 1.776 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.995 0.896 0.416 1.00 0.00 H new ATOM 0 HG21 THR A 40 7.826 1.365 2.608 1.00 0.00 H new ATOM 0 HG22 THR A 40 9.064 0.262 3.254 1.00 0.00 H new ATOM 0 HG23 THR A 40 9.473 1.385 1.935 1.00 0.00 H new ATOM 628 N HIS A 41 11.479 0.191 0.791 1.00 0.00 N ATOM 629 CA HIS A 41 12.486 1.001 0.114 1.00 0.00 C ATOM 630 C HIS A 41 13.524 0.118 -0.571 1.00 0.00 C ATOM 631 O HIS A 41 14.575 -0.180 -0.002 1.00 0.00 O ATOM 632 CB HIS A 41 13.173 1.936 1.111 1.00 0.00 C ATOM 633 CG HIS A 41 12.261 2.977 1.682 1.00 0.00 C ATOM 634 ND1 HIS A 41 11.550 3.864 0.902 1.00 0.00 N ATOM 635 CD2 HIS A 41 11.945 3.270 2.965 1.00 0.00 C ATOM 636 CE1 HIS A 41 10.837 4.658 1.680 1.00 0.00 C ATOM 637 NE2 HIS A 41 11.058 4.318 2.937 1.00 0.00 N ATOM 0 H HIS A 41 11.621 0.094 1.796 1.00 0.00 H new ATOM 0 HA HIS A 41 11.984 1.598 -0.647 1.00 0.00 H new ATOM 0 HB2 HIS A 41 13.589 1.343 1.925 1.00 0.00 H new ATOM 0 HB3 HIS A 41 14.010 2.430 0.617 1.00 0.00 H new ATOM 0 HD1 HIS A 41 11.571 3.901 -0.117 1.00 0.00 H new ATOM 0 HD2 HIS A 41 12.321 2.772 3.847 1.00 0.00 H new ATOM 0 HE1 HIS A 41 10.184 5.451 1.345 1.00 0.00 H new ATOM 703 N PRO A 46 8.379 2.478 -10.457 1.00 0.00 N ATOM 704 CA PRO A 46 8.480 3.745 -11.187 1.00 0.00 C ATOM 705 C PRO A 46 7.565 4.821 -10.611 1.00 0.00 C ATOM 706 O PRO A 46 7.592 5.971 -11.048 1.00 0.00 O ATOM 707 CB PRO A 46 8.040 3.373 -12.605 1.00 0.00 C ATOM 708 CG PRO A 46 7.165 2.180 -12.430 1.00 0.00 C ATOM 709 CD PRO A 46 7.721 1.428 -11.253 1.00 0.00 C ATOM 0 HA PRO A 46 9.484 4.167 -11.134 1.00 0.00 H new ATOM 0 HB2 PRO A 46 7.501 4.193 -13.080 1.00 0.00 H new ATOM 0 HB3 PRO A 46 8.897 3.146 -13.239 1.00 0.00 H new ATOM 0 HG2 PRO A 46 6.132 2.477 -12.251 1.00 0.00 H new ATOM 0 HG3 PRO A 46 7.167 1.559 -13.326 1.00 0.00 H new ATOM 0 HD2 PRO A 46 6.934 0.929 -10.687 1.00 0.00 H new ATOM 0 HD3 PRO A 46 8.427 0.658 -11.565 1.00 0.00 H new ATOM 717 N TYR A 47 6.757 4.439 -9.628 1.00 0.00 N ATOM 718 CA TYR A 47 5.833 5.371 -8.993 1.00 0.00 C ATOM 719 C TYR A 47 6.192 5.579 -7.525 1.00 0.00 C ATOM 720 O TYR A 47 6.800 4.715 -6.893 1.00 0.00 O ATOM 721 CB TYR A 47 4.397 4.858 -9.111 1.00 0.00 C ATOM 722 CG TYR A 47 4.026 4.410 -10.507 1.00 0.00 C ATOM 723 CD1 TYR A 47 3.640 5.330 -11.474 1.00 0.00 C ATOM 724 CD2 TYR A 47 4.064 3.066 -10.860 1.00 0.00 C ATOM 725 CE1 TYR A 47 3.300 4.925 -12.750 1.00 0.00 C ATOM 726 CE2 TYR A 47 3.727 2.653 -12.134 1.00 0.00 C ATOM 727 CZ TYR A 47 3.346 3.586 -13.075 1.00 0.00 C ATOM 728 OH TYR A 47 3.009 3.179 -14.346 1.00 0.00 O ATOM 0 H TYR A 47 6.723 3.491 -9.254 1.00 0.00 H new ATOM 0 HA TYR A 47 5.913 6.329 -9.507 1.00 0.00 H new ATOM 0 HB2 TYR A 47 4.260 4.024 -8.423 1.00 0.00 H new ATOM 0 HB3 TYR A 47 3.712 5.646 -8.797 1.00 0.00 H new ATOM 0 HD1 TYR A 47 3.605 6.380 -11.224 1.00 0.00 H new ATOM 0 HD2 TYR A 47 4.362 2.332 -10.126 1.00 0.00 H new ATOM 0 HE1 TYR A 47 3.000 5.653 -13.489 1.00 0.00 H new ATOM 0 HE2 TYR A 47 3.762 1.605 -12.392 1.00 0.00 H new ATOM 0 HH TYR A 47 3.095 2.205 -14.411 1.00 0.00 H new ATOM 738 N LYS A 48 5.810 6.733 -6.988 1.00 0.00 N ATOM 739 CA LYS A 48 6.088 7.057 -5.594 1.00 0.00 C ATOM 740 C LYS A 48 5.359 8.330 -5.175 1.00 0.00 C ATOM 741 O LYS A 48 5.156 9.236 -5.984 1.00 0.00 O ATOM 742 CB LYS A 48 7.594 7.225 -5.378 1.00 0.00 C ATOM 743 CG LYS A 48 8.054 6.847 -3.981 1.00 0.00 C ATOM 744 CD LYS A 48 9.351 7.547 -3.613 1.00 0.00 C ATOM 745 CE LYS A 48 10.016 6.893 -2.411 1.00 0.00 C ATOM 746 NZ LYS A 48 10.954 5.810 -2.817 1.00 0.00 N ATOM 0 H LYS A 48 5.307 7.459 -7.497 1.00 0.00 H new ATOM 0 HA LYS A 48 5.728 6.233 -4.977 1.00 0.00 H new ATOM 0 HB2 LYS A 48 8.127 6.613 -6.105 1.00 0.00 H new ATOM 0 HB3 LYS A 48 7.867 8.262 -5.573 1.00 0.00 H new ATOM 0 HG2 LYS A 48 7.281 7.109 -3.259 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.193 5.767 -3.922 1.00 0.00 H new ATOM 0 HD2 LYS A 48 10.032 7.524 -4.464 1.00 0.00 H new ATOM 0 HD3 LYS A 48 9.150 8.596 -3.393 1.00 0.00 H new ATOM 0 HE2 LYS A 48 10.558 7.648 -1.840 1.00 0.00 H new ATOM 0 HE3 LYS A 48 9.251 6.483 -1.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 11.387 5.390 -1.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 10.433 5.077 -3.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 11.699 6.206 -3.426 1.00 0.00 H new ATOM 760 N CYS A 49 4.968 8.392 -3.906 1.00 0.00 N ATOM 761 CA CYS A 49 4.262 9.554 -3.380 1.00 0.00 C ATOM 762 C CYS A 49 5.200 10.433 -2.556 1.00 0.00 C ATOM 763 O CYS A 49 6.266 9.990 -2.129 1.00 0.00 O ATOM 764 CB CYS A 49 3.076 9.111 -2.521 1.00 0.00 C ATOM 765 SG CYS A 49 2.214 10.478 -1.681 1.00 0.00 S ATOM 0 H CYS A 49 5.128 7.651 -3.223 1.00 0.00 H new ATOM 0 HA CYS A 49 3.893 10.137 -4.224 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.363 8.579 -3.151 1.00 0.00 H new ATOM 0 HB3 CYS A 49 3.429 8.403 -1.771 1.00 0.00 H new ATOM 0 HG CYS A 49 0.936 10.384 -1.899 1.00 0.00 H new ATOM 770 N ASP A 50 4.795 11.679 -2.339 1.00 0.00 N ATOM 771 CA ASP A 50 5.597 12.620 -1.566 1.00 0.00 C ATOM 772 C ASP A 50 5.003 12.827 -0.176 1.00 0.00 C ATOM 773 O ASP A 50 5.717 12.785 0.826 1.00 0.00 O ATOM 774 CB ASP A 50 5.695 13.960 -2.297 1.00 0.00 C ATOM 775 CG ASP A 50 6.455 13.853 -3.603 1.00 0.00 C ATOM 776 OD1 ASP A 50 7.704 13.858 -3.566 1.00 0.00 O ATOM 777 OD2 ASP A 50 5.802 13.763 -4.664 1.00 0.00 O ATOM 0 H ASP A 50 3.916 12.061 -2.688 1.00 0.00 H new ATOM 0 HA ASP A 50 6.597 12.201 -1.455 1.00 0.00 H new ATOM 0 HB2 ASP A 50 4.691 14.337 -2.494 1.00 0.00 H new ATOM 0 HB3 ASP A 50 6.188 14.687 -1.652 1.00 0.00 H new ATOM 782 N GLU A 51 3.694 13.051 -0.124 1.00 0.00 N ATOM 783 CA GLU A 51 3.006 13.265 1.143 1.00 0.00 C ATOM 784 C GLU A 51 3.262 12.108 2.104 1.00 0.00 C ATOM 785 O GLU A 51 3.808 12.298 3.191 1.00 0.00 O ATOM 786 CB GLU A 51 1.502 13.427 0.912 1.00 0.00 C ATOM 787 CG GLU A 51 1.137 14.688 0.146 1.00 0.00 C ATOM 788 CD GLU A 51 1.366 14.550 -1.347 1.00 0.00 C ATOM 789 OE1 GLU A 51 0.590 13.824 -2.003 1.00 0.00 O ATOM 790 OE2 GLU A 51 2.322 15.169 -1.859 1.00 0.00 O ATOM 0 H GLU A 51 3.089 13.089 -0.944 1.00 0.00 H new ATOM 0 HA GLU A 51 3.398 14.179 1.589 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.131 12.560 0.366 1.00 0.00 H new ATOM 0 HB3 GLU A 51 0.994 13.438 1.876 1.00 0.00 H new ATOM 0 HG2 GLU A 51 0.090 14.929 0.328 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.727 15.522 0.525 1.00 0.00 H new ATOM 797 N CYS A 52 2.862 10.908 1.696 1.00 0.00 N ATOM 798 CA CYS A 52 3.046 9.719 2.519 1.00 0.00 C ATOM 799 C CYS A 52 4.450 9.147 2.343 1.00 0.00 C ATOM 800 O CYS A 52 5.077 8.706 3.304 1.00 0.00 O ATOM 801 CB CYS A 52 2.003 8.659 2.161 1.00 0.00 C ATOM 802 SG CYS A 52 2.091 8.082 0.436 1.00 0.00 S ATOM 0 H CYS A 52 2.408 10.734 0.799 1.00 0.00 H new ATOM 0 HA CYS A 52 2.918 10.007 3.563 1.00 0.00 H new ATOM 0 HB2 CYS A 52 2.127 7.804 2.826 1.00 0.00 H new ATOM 0 HB3 CYS A 52 1.009 9.066 2.347 1.00 0.00 H new ATOM 0 HG CYS A 52 1.988 9.099 -0.367 1.00 0.00 H new ATOM 807 N GLY A 53 4.937 9.159 1.105 1.00 0.00 N ATOM 808 CA GLY A 53 6.262 8.640 0.825 1.00 0.00 C ATOM 809 C GLY A 53 6.263 7.139 0.611 1.00 0.00 C ATOM 810 O GLY A 53 7.150 6.436 1.096 1.00 0.00 O ATOM 0 H GLY A 53 4.437 9.519 0.292 1.00 0.00 H new ATOM 0 HA2 GLY A 53 6.661 9.131 -0.063 1.00 0.00 H new ATOM 0 HA3 GLY A 53 6.928 8.887 1.652 1.00 0.00 H new ATOM 814 N LYS A 54 5.266 6.645 -0.115 1.00 0.00 N ATOM 815 CA LYS A 54 5.154 5.218 -0.392 1.00 0.00 C ATOM 816 C LYS A 54 5.268 4.944 -1.888 1.00 0.00 C ATOM 817 O LYS A 54 4.935 5.795 -2.712 1.00 0.00 O ATOM 818 CB LYS A 54 3.823 4.678 0.136 1.00 0.00 C ATOM 819 CG LYS A 54 3.702 3.167 0.048 1.00 0.00 C ATOM 820 CD LYS A 54 2.818 2.613 1.152 1.00 0.00 C ATOM 821 CE LYS A 54 1.343 2.827 0.846 1.00 0.00 C ATOM 822 NZ LYS A 54 0.762 1.682 0.090 1.00 0.00 N ATOM 0 H LYS A 54 4.523 7.213 -0.523 1.00 0.00 H new ATOM 0 HA LYS A 54 5.973 4.709 0.116 1.00 0.00 H new ATOM 0 HB2 LYS A 54 3.703 4.984 1.175 1.00 0.00 H new ATOM 0 HB3 LYS A 54 3.007 5.133 -0.426 1.00 0.00 H new ATOM 0 HG2 LYS A 54 3.290 2.890 -0.922 1.00 0.00 H new ATOM 0 HG3 LYS A 54 4.693 2.717 0.114 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.014 1.548 1.276 1.00 0.00 H new ATOM 0 HD3 LYS A 54 3.068 3.096 2.097 1.00 0.00 H new ATOM 0 HE2 LYS A 54 0.795 2.963 1.778 1.00 0.00 H new ATOM 0 HE3 LYS A 54 1.221 3.743 0.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 0.522 1.989 -0.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 1.456 0.908 0.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -0.097 1.349 0.571 1.00 0.00 H new ATOM 836 N ALA A 55 5.738 3.749 -2.232 1.00 0.00 N ATOM 837 CA ALA A 55 5.892 3.362 -3.629 1.00 0.00 C ATOM 838 C ALA A 55 4.822 2.357 -4.041 1.00 0.00 C ATOM 839 O ALA A 55 4.337 1.579 -3.219 1.00 0.00 O ATOM 840 CB ALA A 55 7.280 2.786 -3.867 1.00 0.00 C ATOM 0 H ALA A 55 6.019 3.033 -1.562 1.00 0.00 H new ATOM 0 HA ALA A 55 5.771 4.254 -4.243 1.00 0.00 H new ATOM 0 HB1 ALA A 55 7.381 2.501 -4.914 1.00 0.00 H new ATOM 0 HB2 ALA A 55 8.032 3.535 -3.621 1.00 0.00 H new ATOM 0 HB3 ALA A 55 7.423 1.908 -3.237 1.00 0.00 H new ATOM 846 N PHE A 56 4.456 2.378 -5.318 1.00 0.00 N ATOM 847 CA PHE A 56 3.442 1.470 -5.839 1.00 0.00 C ATOM 848 C PHE A 56 3.870 0.889 -7.184 1.00 0.00 C ATOM 849 O PHE A 56 4.568 1.543 -7.959 1.00 0.00 O ATOM 850 CB PHE A 56 2.104 2.196 -5.987 1.00 0.00 C ATOM 851 CG PHE A 56 1.610 2.810 -4.708 1.00 0.00 C ATOM 852 CD1 PHE A 56 2.216 3.942 -4.188 1.00 0.00 C ATOM 853 CD2 PHE A 56 0.539 2.254 -4.026 1.00 0.00 C ATOM 854 CE1 PHE A 56 1.764 4.508 -3.011 1.00 0.00 C ATOM 855 CE2 PHE A 56 0.082 2.816 -2.848 1.00 0.00 C ATOM 856 CZ PHE A 56 0.695 3.945 -2.341 1.00 0.00 C ATOM 0 H PHE A 56 4.847 3.015 -6.012 1.00 0.00 H new ATOM 0 HA PHE A 56 3.326 0.650 -5.130 1.00 0.00 H new ATOM 0 HB2 PHE A 56 2.205 2.977 -6.740 1.00 0.00 H new ATOM 0 HB3 PHE A 56 1.357 1.493 -6.355 1.00 0.00 H new ATOM 0 HD1 PHE A 56 3.051 4.387 -4.708 1.00 0.00 H new ATOM 0 HD2 PHE A 56 0.056 1.372 -4.419 1.00 0.00 H new ATOM 0 HE1 PHE A 56 2.246 5.390 -2.615 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -0.753 2.373 -2.325 1.00 0.00 H new ATOM 0 HZ PHE A 56 0.339 4.387 -1.422 1.00 0.00 H new ATOM 866 N ILE A 57 3.446 -0.341 -7.452 1.00 0.00 N ATOM 867 CA ILE A 57 3.785 -1.009 -8.703 1.00 0.00 C ATOM 868 C ILE A 57 2.981 -0.439 -9.866 1.00 0.00 C ATOM 869 O ILE A 57 3.547 0.060 -10.838 1.00 0.00 O ATOM 870 CB ILE A 57 3.535 -2.526 -8.616 1.00 0.00 C ATOM 871 CG1 ILE A 57 4.323 -3.129 -7.451 1.00 0.00 C ATOM 872 CG2 ILE A 57 3.916 -3.202 -9.925 1.00 0.00 C ATOM 873 CD1 ILE A 57 3.786 -4.465 -6.985 1.00 0.00 C ATOM 0 H ILE A 57 2.868 -0.895 -6.821 1.00 0.00 H new ATOM 0 HA ILE A 57 4.846 -0.833 -8.877 1.00 0.00 H new ATOM 0 HB ILE A 57 2.473 -2.694 -8.438 1.00 0.00 H new ATOM 0 HG12 ILE A 57 5.364 -3.250 -7.751 1.00 0.00 H new ATOM 0 HG13 ILE A 57 4.311 -2.430 -6.615 1.00 0.00 H new ATOM 0 HG21 ILE A 57 3.734 -4.274 -9.848 1.00 0.00 H new ATOM 0 HG22 ILE A 57 3.316 -2.789 -10.736 1.00 0.00 H new ATOM 0 HG23 ILE A 57 4.972 -3.028 -10.131 1.00 0.00 H new ATOM 0 HD11 ILE A 57 4.393 -4.833 -6.158 1.00 0.00 H new ATOM 0 HD12 ILE A 57 2.754 -4.347 -6.654 1.00 0.00 H new ATOM 0 HD13 ILE A 57 3.823 -5.179 -7.808 1.00 0.00 H new ATOM 885 N GLN A 58 1.659 -0.514 -9.758 1.00 0.00 N ATOM 886 CA GLN A 58 0.777 -0.004 -10.801 1.00 0.00 C ATOM 887 C GLN A 58 0.424 1.458 -10.548 1.00 0.00 C ATOM 888 O GLN A 58 0.182 1.861 -9.410 1.00 0.00 O ATOM 889 CB GLN A 58 -0.500 -0.844 -10.875 1.00 0.00 C ATOM 890 CG GLN A 58 -0.269 -2.258 -11.381 1.00 0.00 C ATOM 891 CD GLN A 58 0.157 -2.295 -12.836 1.00 0.00 C ATOM 892 OE1 GLN A 58 0.105 -1.283 -13.535 1.00 0.00 O ATOM 893 NE2 GLN A 58 0.581 -3.465 -13.299 1.00 0.00 N ATOM 0 H GLN A 58 1.175 -0.923 -8.959 1.00 0.00 H new ATOM 0 HA GLN A 58 1.304 -0.072 -11.753 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -0.952 -0.891 -9.884 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -1.216 -0.345 -11.529 1.00 0.00 H new ATOM 0 HG2 GLN A 58 0.496 -2.738 -10.770 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -1.184 -2.837 -11.259 1.00 0.00 H new ATOM 0 HE21 GLN A 58 0.607 -4.278 -12.683 1.00 0.00 H new ATOM 0 HE22 GLN A 58 0.880 -3.551 -14.270 1.00 0.00 H new ATOM 902 N ARG A 59 0.397 2.248 -11.616 1.00 0.00 N ATOM 903 CA ARG A 59 0.075 3.666 -11.510 1.00 0.00 C ATOM 904 C ARG A 59 -1.276 3.867 -10.828 1.00 0.00 C ATOM 905 O ARG A 59 -1.411 4.698 -9.930 1.00 0.00 O ATOM 906 CB ARG A 59 0.060 4.313 -12.896 1.00 0.00 C ATOM 907 CG ARG A 59 -0.844 3.603 -13.890 1.00 0.00 C ATOM 908 CD ARG A 59 -0.328 3.745 -15.313 1.00 0.00 C ATOM 909 NE ARG A 59 -0.798 4.975 -15.946 1.00 0.00 N ATOM 910 CZ ARG A 59 -0.303 5.453 -17.082 1.00 0.00 C ATOM 911 NH1 ARG A 59 0.672 4.808 -17.707 1.00 0.00 N ATOM 912 NH2 ARG A 59 -0.784 6.578 -17.595 1.00 0.00 N ATOM 0 H ARG A 59 0.594 1.930 -12.565 1.00 0.00 H new ATOM 0 HA ARG A 59 0.844 4.143 -10.903 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -0.263 5.350 -12.800 1.00 0.00 H new ATOM 0 HB3 ARG A 59 1.076 4.331 -13.290 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -0.913 2.547 -13.631 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -1.852 4.014 -13.825 1.00 0.00 H new ATOM 0 HD2 ARG A 59 0.762 3.735 -15.306 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -0.651 2.887 -15.903 1.00 0.00 H new ATOM 0 HE ARG A 59 -1.548 5.495 -15.490 1.00 0.00 H new ATOM 0 HH11 ARG A 59 1.044 3.943 -17.316 1.00 0.00 H new ATOM 0 HH12 ARG A 59 1.050 5.177 -18.579 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -1.535 7.077 -17.117 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -0.403 6.944 -18.467 1.00 0.00 H new ATOM 926 N SER A 60 -2.272 3.102 -11.263 1.00 0.00 N ATOM 927 CA SER A 60 -3.613 3.199 -10.698 1.00 0.00 C ATOM 928 C SER A 60 -3.561 3.203 -9.173 1.00 0.00 C ATOM 929 O SER A 60 -4.170 4.053 -8.522 1.00 0.00 O ATOM 930 CB SER A 60 -4.480 2.038 -11.187 1.00 0.00 C ATOM 931 OG SER A 60 -5.763 2.072 -10.586 1.00 0.00 O ATOM 0 H SER A 60 -2.176 2.408 -12.005 1.00 0.00 H new ATOM 0 HA SER A 60 -4.054 4.138 -11.032 1.00 0.00 H new ATOM 0 HB2 SER A 60 -4.581 2.087 -12.271 1.00 0.00 H new ATOM 0 HB3 SER A 60 -3.991 1.092 -10.955 1.00 0.00 H new ATOM 0 HG SER A 60 -6.299 1.321 -10.916 1.00 0.00 H new ATOM 937 N HIS A 61 -2.829 2.248 -8.610 1.00 0.00 N ATOM 938 CA HIS A 61 -2.696 2.140 -7.161 1.00 0.00 C ATOM 939 C HIS A 61 -2.469 3.512 -6.533 1.00 0.00 C ATOM 940 O HIS A 61 -2.976 3.802 -5.449 1.00 0.00 O ATOM 941 CB HIS A 61 -1.541 1.204 -6.802 1.00 0.00 C ATOM 942 CG HIS A 61 -1.720 -0.191 -7.315 1.00 0.00 C ATOM 943 ND1 HIS A 61 -2.593 -0.698 -8.216 1.00 0.00 N flip ATOM 944 CD2 HIS A 61 -0.943 -1.252 -6.898 1.00 0.00 C flip ATOM 945 CE1 HIS A 61 -2.331 -2.041 -8.327 1.00 0.00 C flip ATOM 946 NE2 HIS A 61 -1.331 -2.350 -7.521 1.00 0.00 N flip ATOM 0 H HIS A 61 -2.319 1.537 -9.134 1.00 0.00 H new ATOM 0 HA HIS A 61 -3.624 1.728 -6.765 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -0.614 1.614 -7.203 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -1.433 1.173 -5.718 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -0.143 -1.194 -6.175 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -2.857 -2.732 -8.969 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -0.927 -3.279 -7.400 1.00 0.00 H new ATOM 954 N LEU A 62 -1.704 4.353 -7.221 1.00 0.00 N ATOM 955 CA LEU A 62 -1.408 5.694 -6.730 1.00 0.00 C ATOM 956 C LEU A 62 -2.513 6.672 -7.119 1.00 0.00 C ATOM 957 O LEU A 62 -2.894 7.538 -6.331 1.00 0.00 O ATOM 958 CB LEU A 62 -0.066 6.177 -7.283 1.00 0.00 C ATOM 959 CG LEU A 62 0.258 7.655 -7.061 1.00 0.00 C ATOM 960 CD1 LEU A 62 0.609 7.912 -5.604 1.00 0.00 C ATOM 961 CD2 LEU A 62 1.397 8.093 -7.971 1.00 0.00 C ATOM 0 H LEU A 62 -1.278 4.130 -8.120 1.00 0.00 H new ATOM 0 HA LEU A 62 -1.351 5.652 -5.642 1.00 0.00 H new ATOM 0 HB2 LEU A 62 0.726 5.580 -6.832 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.044 5.978 -8.354 1.00 0.00 H new ATOM 0 HG LEU A 62 -0.626 8.242 -7.309 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.837 8.969 -5.466 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.236 7.637 -4.972 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.478 7.315 -5.328 1.00 0.00 H new ATOM 0 HD21 LEU A 62 1.615 9.147 -7.800 1.00 0.00 H new ATOM 0 HD22 LEU A 62 2.285 7.499 -7.754 1.00 0.00 H new ATOM 0 HD23 LEU A 62 1.108 7.946 -9.012 1.00 0.00 H new ATOM 973 N ILE A 63 -3.024 6.525 -8.337 1.00 0.00 N ATOM 974 CA ILE A 63 -4.087 7.393 -8.829 1.00 0.00 C ATOM 975 C ILE A 63 -5.170 7.587 -7.773 1.00 0.00 C ATOM 976 O ILE A 63 -5.469 8.713 -7.376 1.00 0.00 O ATOM 977 CB ILE A 63 -4.729 6.826 -10.108 1.00 0.00 C ATOM 978 CG1 ILE A 63 -3.679 6.681 -11.211 1.00 0.00 C ATOM 979 CG2 ILE A 63 -5.869 7.721 -10.570 1.00 0.00 C ATOM 980 CD1 ILE A 63 -4.212 6.040 -12.474 1.00 0.00 C ATOM 0 H ILE A 63 -2.719 5.813 -9.001 1.00 0.00 H new ATOM 0 HA ILE A 63 -3.629 8.355 -9.058 1.00 0.00 H new ATOM 0 HB ILE A 63 -5.134 5.839 -9.886 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -3.281 7.666 -11.454 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -2.848 6.085 -10.834 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -6.313 7.307 -11.475 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -6.626 7.778 -9.788 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -5.486 8.720 -10.778 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -3.413 5.970 -13.212 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -4.584 5.041 -12.246 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -5.024 6.647 -12.875 1.00 0.00 H new ATOM 992 N GLY A 64 -5.753 6.482 -7.320 1.00 0.00 N ATOM 993 CA GLY A 64 -6.796 6.552 -6.313 1.00 0.00 C ATOM 994 C GLY A 64 -6.269 7.000 -4.964 1.00 0.00 C ATOM 995 O GLY A 64 -6.946 7.726 -4.235 1.00 0.00 O ATOM 0 H GLY A 64 -5.522 5.539 -7.632 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -7.571 7.243 -6.645 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -7.264 5.573 -6.210 1.00 0.00 H new ATOM 999 N HIS A 65 -5.058 6.566 -4.629 1.00 0.00 N ATOM 1000 CA HIS A 65 -4.442 6.926 -3.357 1.00 0.00 C ATOM 1001 C HIS A 65 -4.494 8.435 -3.136 1.00 0.00 C ATOM 1002 O HIS A 65 -4.656 8.902 -2.008 1.00 0.00 O ATOM 1003 CB HIS A 65 -2.992 6.443 -3.314 1.00 0.00 C ATOM 1004 CG HIS A 65 -2.166 7.119 -2.263 1.00 0.00 C ATOM 1005 ND1 HIS A 65 -2.402 6.974 -0.912 1.00 0.00 N ATOM 1006 CD2 HIS A 65 -1.100 7.947 -2.371 1.00 0.00 C ATOM 1007 CE1 HIS A 65 -1.518 7.685 -0.235 1.00 0.00 C ATOM 1008 NE2 HIS A 65 -0.716 8.284 -1.096 1.00 0.00 N ATOM 0 H HIS A 65 -4.484 5.965 -5.220 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.003 6.440 -2.559 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -2.981 5.368 -3.137 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -2.533 6.610 -4.288 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -0.638 8.280 -3.289 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -1.461 7.763 0.841 1.00 0.00 H new ATOM 0 HE2 HIS A 65 0.062 8.897 -0.854 1.00 0.00 H new ATOM 1016 N HIS A 66 -4.356 9.192 -4.220 1.00 0.00 N ATOM 1017 CA HIS A 66 -4.387 10.649 -4.144 1.00 0.00 C ATOM 1018 C HIS A 66 -5.619 11.126 -3.381 1.00 0.00 C ATOM 1019 O HIS A 66 -5.583 12.156 -2.707 1.00 0.00 O ATOM 1020 CB HIS A 66 -4.376 11.254 -5.548 1.00 0.00 C ATOM 1021 CG HIS A 66 -3.002 11.411 -6.122 1.00 0.00 C ATOM 1022 ND1 HIS A 66 -2.145 10.349 -6.325 1.00 0.00 N ATOM 1023 CD2 HIS A 66 -2.337 12.513 -6.538 1.00 0.00 C ATOM 1024 CE1 HIS A 66 -1.013 10.792 -6.840 1.00 0.00 C ATOM 1025 NE2 HIS A 66 -1.103 12.103 -6.980 1.00 0.00 N ATOM 0 H HIS A 66 -4.222 8.821 -5.161 1.00 0.00 H new ATOM 0 HA HIS A 66 -3.498 10.980 -3.607 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -4.968 10.623 -6.211 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -4.862 12.229 -5.518 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -2.353 9.374 -6.111 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -2.708 13.527 -6.525 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -0.158 10.186 -7.102 1.00 0.00 H new ATOM 1033 N ARG A 67 -6.708 10.372 -3.493 1.00 0.00 N ATOM 1034 CA ARG A 67 -7.951 10.719 -2.815 1.00 0.00 C ATOM 1035 C ARG A 67 -7.948 10.209 -1.377 1.00 0.00 C ATOM 1036 O ARG A 67 -9.001 9.933 -0.803 1.00 0.00 O ATOM 1037 CB ARG A 67 -9.148 10.139 -3.571 1.00 0.00 C ATOM 1038 CG ARG A 67 -9.711 11.074 -4.629 1.00 0.00 C ATOM 1039 CD ARG A 67 -10.535 10.317 -5.659 1.00 0.00 C ATOM 1040 NE ARG A 67 -11.052 11.199 -6.702 1.00 0.00 N ATOM 1041 CZ ARG A 67 -11.529 10.763 -7.863 1.00 0.00 C ATOM 1042 NH1 ARG A 67 -11.555 9.464 -8.127 1.00 0.00 N ATOM 1043 NH2 ARG A 67 -11.981 11.628 -8.762 1.00 0.00 N ATOM 0 H ARG A 67 -6.754 9.517 -4.047 1.00 0.00 H new ATOM 0 HA ARG A 67 -8.034 11.806 -2.796 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -8.849 9.205 -4.046 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -9.935 9.896 -2.857 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -10.331 11.834 -4.152 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -8.894 11.596 -5.127 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -9.921 9.539 -6.113 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -11.366 9.817 -5.162 1.00 0.00 H new ATOM 0 HE ARG A 67 -11.047 12.204 -6.530 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -11.208 8.797 -7.438 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -11.922 9.132 -9.019 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -11.962 12.628 -8.562 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -12.347 11.293 -9.653 1.00 0.00 H new ATOM 1057 N VAL A 68 -6.756 10.085 -0.801 1.00 0.00 N ATOM 1058 CA VAL A 68 -6.615 9.608 0.569 1.00 0.00 C ATOM 1059 C VAL A 68 -6.166 10.730 1.498 1.00 0.00 C ATOM 1060 O VAL A 68 -6.814 11.012 2.507 1.00 0.00 O ATOM 1061 CB VAL A 68 -5.606 8.447 0.659 1.00 0.00 C ATOM 1062 CG1 VAL A 68 -5.404 8.026 2.106 1.00 0.00 C ATOM 1063 CG2 VAL A 68 -6.070 7.272 -0.188 1.00 0.00 C ATOM 0 H VAL A 68 -5.874 10.308 -1.262 1.00 0.00 H new ATOM 0 HA VAL A 68 -7.596 9.251 0.882 1.00 0.00 H new ATOM 0 HB VAL A 68 -4.648 8.790 0.269 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -4.688 7.205 2.150 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -5.023 8.870 2.681 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -6.355 7.700 2.526 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -5.346 6.461 -0.113 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -7.040 6.927 0.169 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -6.157 7.585 -1.228 1.00 0.00 H new