USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 354 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 49 CYS SG : rot -130:sc= -0.733 USER MOD Set 1.2: A 52 CYS SG : rot -173:sc= -1.71 USER MOD Set 1.3: A 65 HIS :FLIP no HE2:sc= -3.4! C(o=-7.7!,f=-5.8!) USER MOD Set 2.1: A 40 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 48 LYS NZ :NH3+ -121:sc= 0 (180deg=-0.965) USER MOD Set 3.1: A 21 CYS SG : rot -123:sc= -1.46 USER MOD Set 3.2: A 24 CYS SG : rot -108:sc= 0.935 USER MOD Set 3.3: A 37 HIS : no HD1:sc= -1.61 K(o=-4.8,f=-11) USER MOD Set 3.4: A 41 HIS : no HE2:sc= -2.67! K(o=-4.8!,f=-5.7) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -0.321 K(o=-0.32,f=-2.8) USER MOD Single : A 31 SER OG : rot 180:sc= 0 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 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= -1.22 K(o=-1.2,f=-5.4!) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 61 HIS : no HD1:sc= -2.92 X(o=-2.9,f=-2.5) USER MOD Single : A 66 HIS : no HE2:sc= -1.21 K(o=-1.2,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 285 N TYR A 19 8.700 6.866 16.606 1.00 0.00 N ATOM 286 CA TYR A 19 9.557 6.564 15.466 1.00 0.00 C ATOM 287 C TYR A 19 8.870 6.933 14.155 1.00 0.00 C ATOM 288 O TYR A 19 7.642 6.940 14.064 1.00 0.00 O ATOM 289 CB TYR A 19 9.930 5.081 15.459 1.00 0.00 C ATOM 290 CG TYR A 19 10.274 4.537 16.827 1.00 0.00 C ATOM 291 CD1 TYR A 19 11.079 5.257 17.701 1.00 0.00 C ATOM 292 CD2 TYR A 19 9.794 3.302 17.246 1.00 0.00 C ATOM 293 CE1 TYR A 19 11.397 4.764 18.951 1.00 0.00 C ATOM 294 CE2 TYR A 19 10.105 2.802 18.496 1.00 0.00 C ATOM 295 CZ TYR A 19 10.907 3.536 19.345 1.00 0.00 C ATOM 296 OH TYR A 19 11.220 3.040 20.589 1.00 0.00 O ATOM 0 HA TYR A 19 10.465 7.159 15.560 1.00 0.00 H new ATOM 0 HB2 TYR A 19 9.099 4.508 15.048 1.00 0.00 H new ATOM 0 HB3 TYR A 19 10.780 4.932 14.794 1.00 0.00 H new ATOM 0 HD1 TYR A 19 11.463 6.220 17.397 1.00 0.00 H new ATOM 0 HD2 TYR A 19 9.167 2.723 16.584 1.00 0.00 H new ATOM 0 HE1 TYR A 19 12.026 5.337 19.617 1.00 0.00 H new ATOM 0 HE2 TYR A 19 9.722 1.841 18.807 1.00 0.00 H new ATOM 0 HH TYR A 19 10.794 2.166 20.709 1.00 0.00 H new ATOM 306 N LYS A 20 9.671 7.239 13.140 1.00 0.00 N ATOM 307 CA LYS A 20 9.143 7.608 11.832 1.00 0.00 C ATOM 308 C LYS A 20 10.143 7.277 10.728 1.00 0.00 C ATOM 309 O LYS A 20 11.314 7.010 10.998 1.00 0.00 O ATOM 310 CB LYS A 20 8.805 9.100 11.797 1.00 0.00 C ATOM 311 CG LYS A 20 8.090 9.533 10.529 1.00 0.00 C ATOM 312 CD LYS A 20 7.341 10.839 10.729 1.00 0.00 C ATOM 313 CE LYS A 20 6.413 11.135 9.560 1.00 0.00 C ATOM 314 NZ LYS A 20 6.019 12.570 9.514 1.00 0.00 N ATOM 0 H LYS A 20 10.689 7.239 13.198 1.00 0.00 H new ATOM 0 HA LYS A 20 8.234 7.032 11.660 1.00 0.00 H new ATOM 0 HB2 LYS A 20 8.181 9.343 12.657 1.00 0.00 H new ATOM 0 HB3 LYS A 20 9.725 9.675 11.899 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.815 9.648 9.723 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.391 8.755 10.221 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.762 10.790 11.651 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.055 11.655 10.844 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.907 10.864 8.627 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.520 10.516 9.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.387 12.731 8.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.525 12.823 10.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.869 13.160 9.412 1.00 0.00 H new ATOM 328 N CYS A 21 9.673 7.297 9.485 1.00 0.00 N ATOM 329 CA CYS A 21 10.526 7.000 8.341 1.00 0.00 C ATOM 330 C CYS A 21 10.644 8.213 7.422 1.00 0.00 C ATOM 331 O CYS A 21 10.042 8.252 6.349 1.00 0.00 O ATOM 332 CB CYS A 21 9.970 5.807 7.560 1.00 0.00 C ATOM 333 SG CYS A 21 11.163 5.050 6.410 1.00 0.00 S ATOM 0 H CYS A 21 8.706 7.516 9.245 1.00 0.00 H new ATOM 0 HA CYS A 21 11.519 6.750 8.714 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.632 5.049 8.267 1.00 0.00 H new ATOM 0 HB3 CYS A 21 9.095 6.131 6.997 1.00 0.00 H new ATOM 0 HG CYS A 21 10.672 5.060 5.206 1.00 0.00 H new ATOM 338 N ASP A 22 11.424 9.199 7.850 1.00 0.00 N ATOM 339 CA ASP A 22 11.623 10.412 7.066 1.00 0.00 C ATOM 340 C ASP A 22 11.688 10.092 5.576 1.00 0.00 C ATOM 341 O ASP A 22 11.237 10.877 4.743 1.00 0.00 O ATOM 342 CB ASP A 22 12.905 11.123 7.503 1.00 0.00 C ATOM 343 CG ASP A 22 13.286 12.255 6.570 1.00 0.00 C ATOM 344 OD1 ASP A 22 12.574 13.280 6.559 1.00 0.00 O ATOM 345 OD2 ASP A 22 14.297 12.115 5.849 1.00 0.00 O ATOM 0 H ASP A 22 11.929 9.182 8.736 1.00 0.00 H new ATOM 0 HA ASP A 22 10.773 11.071 7.241 1.00 0.00 H new ATOM 0 HB2 ASP A 22 12.774 11.516 8.511 1.00 0.00 H new ATOM 0 HB3 ASP A 22 13.721 10.401 7.546 1.00 0.00 H new ATOM 350 N GLU A 23 12.252 8.933 5.249 1.00 0.00 N ATOM 351 CA GLU A 23 12.376 8.511 3.859 1.00 0.00 C ATOM 352 C GLU A 23 11.061 8.706 3.110 1.00 0.00 C ATOM 353 O GLU A 23 11.029 9.302 2.033 1.00 0.00 O ATOM 354 CB GLU A 23 12.804 7.043 3.785 1.00 0.00 C ATOM 355 CG GLU A 23 14.291 6.831 4.012 1.00 0.00 C ATOM 356 CD GLU A 23 15.138 7.369 2.876 1.00 0.00 C ATOM 357 OE1 GLU A 23 15.329 8.602 2.810 1.00 0.00 O ATOM 358 OE2 GLU A 23 15.610 6.558 2.051 1.00 0.00 O ATOM 0 H GLU A 23 12.630 8.271 5.927 1.00 0.00 H new ATOM 0 HA GLU A 23 13.138 9.130 3.386 1.00 0.00 H new ATOM 0 HB2 GLU A 23 12.247 6.473 4.528 1.00 0.00 H new ATOM 0 HB3 GLU A 23 12.533 6.643 2.808 1.00 0.00 H new ATOM 0 HG2 GLU A 23 14.586 7.318 4.942 1.00 0.00 H new ATOM 0 HG3 GLU A 23 14.488 5.766 4.134 1.00 0.00 H new ATOM 365 N CYS A 24 9.977 8.201 3.689 1.00 0.00 N ATOM 366 CA CYS A 24 8.658 8.318 3.078 1.00 0.00 C ATOM 367 C CYS A 24 7.728 9.158 3.949 1.00 0.00 C ATOM 368 O CYS A 24 7.064 10.072 3.463 1.00 0.00 O ATOM 369 CB CYS A 24 8.051 6.931 2.855 1.00 0.00 C ATOM 370 SG CYS A 24 8.289 5.782 4.249 1.00 0.00 S ATOM 0 H CYS A 24 9.986 7.706 4.581 1.00 0.00 H new ATOM 0 HA CYS A 24 8.774 8.816 2.115 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.983 7.040 2.666 1.00 0.00 H new ATOM 0 HB3 CYS A 24 8.491 6.494 1.959 1.00 0.00 H new ATOM 0 HG CYS A 24 9.159 4.874 3.919 1.00 0.00 H new ATOM 375 N GLY A 25 7.688 8.841 5.240 1.00 0.00 N ATOM 376 CA GLY A 25 6.837 9.575 6.158 1.00 0.00 C ATOM 377 C GLY A 25 5.902 8.668 6.933 1.00 0.00 C ATOM 378 O GLY A 25 4.778 9.053 7.257 1.00 0.00 O ATOM 0 H GLY A 25 8.230 8.089 5.666 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.459 10.133 6.858 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.250 10.305 5.600 1.00 0.00 H new ATOM 382 N LYS A 26 6.365 7.459 7.231 1.00 0.00 N ATOM 383 CA LYS A 26 5.563 6.494 7.973 1.00 0.00 C ATOM 384 C LYS A 26 6.039 6.387 9.418 1.00 0.00 C ATOM 385 O LYS A 26 7.207 6.636 9.717 1.00 0.00 O ATOM 386 CB LYS A 26 5.629 5.121 7.300 1.00 0.00 C ATOM 387 CG LYS A 26 4.376 4.286 7.497 1.00 0.00 C ATOM 388 CD LYS A 26 4.420 3.010 6.672 1.00 0.00 C ATOM 389 CE LYS A 26 3.111 2.241 6.764 1.00 0.00 C ATOM 390 NZ LYS A 26 2.137 2.677 5.725 1.00 0.00 N ATOM 0 H LYS A 26 7.292 7.124 6.970 1.00 0.00 H new ATOM 0 HA LYS A 26 4.530 6.842 7.974 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.801 5.257 6.232 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.486 4.574 7.693 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.268 4.035 8.552 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.500 4.871 7.217 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.626 3.256 5.630 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.239 2.379 7.019 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.308 1.175 6.653 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.675 2.383 7.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.258 2.129 5.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.929 3.689 5.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.542 2.518 4.781 1.00 0.00 H new ATOM 404 N SER A 27 5.127 6.014 10.311 1.00 0.00 N ATOM 405 CA SER A 27 5.454 5.877 11.725 1.00 0.00 C ATOM 406 C SER A 27 5.074 4.491 12.239 1.00 0.00 C ATOM 407 O SER A 27 4.120 3.879 11.758 1.00 0.00 O ATOM 408 CB SER A 27 4.735 6.951 12.543 1.00 0.00 C ATOM 409 OG SER A 27 3.349 6.975 12.248 1.00 0.00 O ATOM 0 H SER A 27 4.157 5.802 10.080 1.00 0.00 H new ATOM 0 HA SER A 27 6.531 6.005 11.837 1.00 0.00 H new ATOM 0 HB2 SER A 27 4.880 6.761 13.606 1.00 0.00 H new ATOM 0 HB3 SER A 27 5.172 7.927 12.331 1.00 0.00 H new ATOM 0 HG SER A 27 2.912 7.669 12.785 1.00 0.00 H new ATOM 415 N PHE A 28 5.827 4.003 13.219 1.00 0.00 N ATOM 416 CA PHE A 28 5.570 2.689 13.798 1.00 0.00 C ATOM 417 C PHE A 28 5.689 2.733 15.318 1.00 0.00 C ATOM 418 O PHE A 28 6.456 3.523 15.870 1.00 0.00 O ATOM 419 CB PHE A 28 6.546 1.658 13.228 1.00 0.00 C ATOM 420 CG PHE A 28 6.686 1.726 11.734 1.00 0.00 C ATOM 421 CD1 PHE A 28 7.394 2.757 11.138 1.00 0.00 C ATOM 422 CD2 PHE A 28 6.108 0.760 10.926 1.00 0.00 C ATOM 423 CE1 PHE A 28 7.525 2.823 9.763 1.00 0.00 C ATOM 424 CE2 PHE A 28 6.236 0.820 9.551 1.00 0.00 C ATOM 425 CZ PHE A 28 6.944 1.854 8.969 1.00 0.00 C ATOM 0 H PHE A 28 6.620 4.497 13.629 1.00 0.00 H new ATOM 0 HA PHE A 28 4.552 2.397 13.539 1.00 0.00 H new ATOM 0 HB2 PHE A 28 7.525 1.806 13.684 1.00 0.00 H new ATOM 0 HB3 PHE A 28 6.212 0.659 13.508 1.00 0.00 H new ATOM 0 HD1 PHE A 28 7.849 3.518 11.755 1.00 0.00 H new ATOM 0 HD2 PHE A 28 5.551 -0.049 11.376 1.00 0.00 H new ATOM 0 HE1 PHE A 28 8.081 3.631 9.311 1.00 0.00 H new ATOM 0 HE2 PHE A 28 5.783 0.059 8.932 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.043 1.904 7.895 1.00 0.00 H new ATOM 435 N SER A 29 4.924 1.879 15.991 1.00 0.00 N ATOM 436 CA SER A 29 4.940 1.822 17.448 1.00 0.00 C ATOM 437 C SER A 29 6.164 1.060 17.948 1.00 0.00 C ATOM 438 O SER A 29 6.773 1.432 18.952 1.00 0.00 O ATOM 439 CB SER A 29 3.664 1.157 17.967 1.00 0.00 C ATOM 440 OG SER A 29 2.509 1.816 17.476 1.00 0.00 O ATOM 0 H SER A 29 4.285 1.217 15.550 1.00 0.00 H new ATOM 0 HA SER A 29 4.989 2.843 17.827 1.00 0.00 H new ATOM 0 HB2 SER A 29 3.646 0.110 17.663 1.00 0.00 H new ATOM 0 HB3 SER A 29 3.660 1.172 19.057 1.00 0.00 H new ATOM 0 HG SER A 29 1.707 1.371 17.821 1.00 0.00 H new ATOM 446 N HIS A 30 6.518 -0.009 17.242 1.00 0.00 N ATOM 447 CA HIS A 30 7.669 -0.824 17.613 1.00 0.00 C ATOM 448 C HIS A 30 8.847 -0.557 16.681 1.00 0.00 C ATOM 449 O HIS A 30 8.751 -0.759 15.470 1.00 0.00 O ATOM 450 CB HIS A 30 7.303 -2.308 17.579 1.00 0.00 C ATOM 451 CG HIS A 30 8.055 -3.133 18.577 1.00 0.00 C ATOM 452 ND1 HIS A 30 9.100 -3.964 18.231 1.00 0.00 N ATOM 453 CD2 HIS A 30 7.911 -3.252 19.917 1.00 0.00 C ATOM 454 CE1 HIS A 30 9.564 -4.559 19.315 1.00 0.00 C ATOM 455 NE2 HIS A 30 8.860 -4.144 20.352 1.00 0.00 N ATOM 0 H HIS A 30 6.024 -0.331 16.410 1.00 0.00 H new ATOM 0 HA HIS A 30 7.962 -0.553 18.627 1.00 0.00 H new ATOM 0 HB2 HIS A 30 6.234 -2.414 17.764 1.00 0.00 H new ATOM 0 HB3 HIS A 30 7.494 -2.698 16.579 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.184 -2.740 20.531 1.00 0.00 H new ATOM 0 HE1 HIS A 30 10.381 -5.265 19.348 1.00 0.00 H new ATOM 0 HE2 HIS A 30 8.999 -4.438 21.319 1.00 0.00 H new ATOM 463 N SER A 31 9.957 -0.102 17.253 1.00 0.00 N ATOM 464 CA SER A 31 11.152 0.197 16.472 1.00 0.00 C ATOM 465 C SER A 31 11.537 -0.988 15.592 1.00 0.00 C ATOM 466 O SER A 31 11.800 -0.831 14.400 1.00 0.00 O ATOM 467 CB SER A 31 12.315 0.558 17.398 1.00 0.00 C ATOM 468 OG SER A 31 13.481 0.868 16.656 1.00 0.00 O ATOM 0 H SER A 31 10.054 0.068 18.254 1.00 0.00 H new ATOM 0 HA SER A 31 10.931 1.048 15.828 1.00 0.00 H new ATOM 0 HB2 SER A 31 12.038 1.410 18.019 1.00 0.00 H new ATOM 0 HB3 SER A 31 12.519 -0.274 18.071 1.00 0.00 H new ATOM 0 HG SER A 31 14.209 1.097 17.271 1.00 0.00 H new ATOM 474 N SER A 32 11.567 -2.175 16.190 1.00 0.00 N ATOM 475 CA SER A 32 11.923 -3.388 15.463 1.00 0.00 C ATOM 476 C SER A 32 11.282 -3.400 14.079 1.00 0.00 C ATOM 477 O SER A 32 11.930 -3.730 13.085 1.00 0.00 O ATOM 478 CB SER A 32 11.487 -4.626 16.249 1.00 0.00 C ATOM 479 OG SER A 32 12.353 -5.720 16.000 1.00 0.00 O ATOM 0 H SER A 32 11.349 -2.322 17.176 1.00 0.00 H new ATOM 0 HA SER A 32 13.006 -3.405 15.343 1.00 0.00 H new ATOM 0 HB2 SER A 32 11.480 -4.400 17.315 1.00 0.00 H new ATOM 0 HB3 SER A 32 10.467 -4.895 15.973 1.00 0.00 H new ATOM 0 HG SER A 32 12.054 -6.498 16.515 1.00 0.00 H new ATOM 485 N ASP A 33 10.005 -3.037 14.022 1.00 0.00 N ATOM 486 CA ASP A 33 9.275 -3.004 12.760 1.00 0.00 C ATOM 487 C ASP A 33 9.852 -1.943 11.826 1.00 0.00 C ATOM 488 O ASP A 33 10.316 -2.254 10.728 1.00 0.00 O ATOM 489 CB ASP A 33 7.792 -2.728 13.011 1.00 0.00 C ATOM 490 CG ASP A 33 7.102 -3.877 13.720 1.00 0.00 C ATOM 491 OD1 ASP A 33 7.527 -4.223 14.842 1.00 0.00 O ATOM 492 OD2 ASP A 33 6.136 -4.429 13.153 1.00 0.00 O ATOM 0 H ASP A 33 9.454 -2.762 14.835 1.00 0.00 H new ATOM 0 HA ASP A 33 9.379 -3.978 12.283 1.00 0.00 H new ATOM 0 HB2 ASP A 33 7.690 -1.822 13.609 1.00 0.00 H new ATOM 0 HB3 ASP A 33 7.294 -2.540 12.060 1.00 0.00 H new ATOM 497 N LEU A 34 9.817 -0.691 12.269 1.00 0.00 N ATOM 498 CA LEU A 34 10.335 0.416 11.473 1.00 0.00 C ATOM 499 C LEU A 34 11.601 0.005 10.727 1.00 0.00 C ATOM 500 O LEU A 34 11.831 0.429 9.594 1.00 0.00 O ATOM 501 CB LEU A 34 10.626 1.622 12.368 1.00 0.00 C ATOM 502 CG LEU A 34 11.502 2.716 11.758 1.00 0.00 C ATOM 503 CD1 LEU A 34 10.749 3.452 10.660 1.00 0.00 C ATOM 504 CD2 LEU A 34 11.968 3.688 12.832 1.00 0.00 C ATOM 0 H LEU A 34 9.436 -0.417 13.175 1.00 0.00 H new ATOM 0 HA LEU A 34 9.576 0.690 10.740 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.676 2.068 12.663 1.00 0.00 H new ATOM 0 HB3 LEU A 34 11.107 1.265 13.279 1.00 0.00 H new ATOM 0 HG LEU A 34 12.381 2.247 11.316 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.388 4.227 10.237 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.467 2.748 9.877 1.00 0.00 H new ATOM 0 HD13 LEU A 34 9.852 3.909 11.078 1.00 0.00 H new ATOM 0 HD21 LEU A 34 12.590 4.460 12.379 1.00 0.00 H new ATOM 0 HD22 LEU A 34 11.102 4.151 13.304 1.00 0.00 H new ATOM 0 HD23 LEU A 34 12.546 3.150 13.583 1.00 0.00 H new ATOM 516 N SER A 35 12.418 -0.824 11.369 1.00 0.00 N ATOM 517 CA SER A 35 13.661 -1.291 10.768 1.00 0.00 C ATOM 518 C SER A 35 13.383 -2.101 9.505 1.00 0.00 C ATOM 519 O SER A 35 13.889 -1.787 8.427 1.00 0.00 O ATOM 520 CB SER A 35 14.449 -2.139 11.768 1.00 0.00 C ATOM 521 OG SER A 35 14.901 -1.353 12.857 1.00 0.00 O ATOM 0 H SER A 35 12.241 -1.186 12.306 1.00 0.00 H new ATOM 0 HA SER A 35 14.254 -0.418 10.496 1.00 0.00 H new ATOM 0 HB2 SER A 35 13.821 -2.950 12.137 1.00 0.00 H new ATOM 0 HB3 SER A 35 15.302 -2.598 11.268 1.00 0.00 H new ATOM 0 HG SER A 35 15.400 -1.918 13.483 1.00 0.00 H new ATOM 527 N LYS A 36 12.574 -3.145 9.646 1.00 0.00 N ATOM 528 CA LYS A 36 12.225 -4.001 8.519 1.00 0.00 C ATOM 529 C LYS A 36 11.545 -3.198 7.415 1.00 0.00 C ATOM 530 O LYS A 36 11.734 -3.470 6.229 1.00 0.00 O ATOM 531 CB LYS A 36 11.307 -5.136 8.978 1.00 0.00 C ATOM 532 CG LYS A 36 9.829 -4.796 8.890 1.00 0.00 C ATOM 533 CD LYS A 36 8.967 -5.893 9.492 1.00 0.00 C ATOM 534 CE LYS A 36 7.631 -5.350 9.974 1.00 0.00 C ATOM 535 NZ LYS A 36 6.692 -6.443 10.351 1.00 0.00 N ATOM 0 H LYS A 36 12.147 -3.419 10.531 1.00 0.00 H new ATOM 0 HA LYS A 36 13.146 -4.426 8.120 1.00 0.00 H new ATOM 0 HB2 LYS A 36 11.505 -6.020 8.371 1.00 0.00 H new ATOM 0 HB3 LYS A 36 11.551 -5.395 10.008 1.00 0.00 H new ATOM 0 HG2 LYS A 36 9.639 -3.857 9.410 1.00 0.00 H new ATOM 0 HG3 LYS A 36 9.551 -4.645 7.847 1.00 0.00 H new ATOM 0 HD2 LYS A 36 8.798 -6.673 8.750 1.00 0.00 H new ATOM 0 HD3 LYS A 36 9.495 -6.356 10.326 1.00 0.00 H new ATOM 0 HE2 LYS A 36 7.792 -4.698 10.832 1.00 0.00 H new ATOM 0 HE3 LYS A 36 7.182 -4.740 9.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 5.793 -6.032 10.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 6.518 -7.051 9.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 7.109 -7.010 11.117 1.00 0.00 H new ATOM 549 N HIS A 37 10.754 -2.206 7.813 1.00 0.00 N ATOM 550 CA HIS A 37 10.047 -1.361 6.857 1.00 0.00 C ATOM 551 C HIS A 37 11.027 -0.684 5.903 1.00 0.00 C ATOM 552 O HIS A 37 10.933 -0.842 4.686 1.00 0.00 O ATOM 553 CB HIS A 37 9.219 -0.306 7.591 1.00 0.00 C ATOM 554 CG HIS A 37 8.936 0.912 6.767 1.00 0.00 C ATOM 555 ND1 HIS A 37 7.951 0.956 5.803 1.00 0.00 N ATOM 556 CD2 HIS A 37 9.513 2.136 6.769 1.00 0.00 C ATOM 557 CE1 HIS A 37 7.936 2.154 5.246 1.00 0.00 C ATOM 558 NE2 HIS A 37 8.874 2.889 5.815 1.00 0.00 N ATOM 0 H HIS A 37 10.587 -1.968 8.791 1.00 0.00 H new ATOM 0 HA HIS A 37 9.378 -1.994 6.274 1.00 0.00 H new ATOM 0 HB2 HIS A 37 8.274 -0.750 7.904 1.00 0.00 H new ATOM 0 HB3 HIS A 37 9.747 -0.007 8.497 1.00 0.00 H new ATOM 0 HD2 HIS A 37 10.325 2.460 7.403 1.00 0.00 H new ATOM 0 HE1 HIS A 37 7.270 2.477 4.459 1.00 0.00 H new ATOM 0 HE2 HIS A 37 9.089 3.859 5.583 1.00 0.00 H new ATOM 566 N ARG A 38 11.965 0.072 6.464 1.00 0.00 N ATOM 567 CA ARG A 38 12.959 0.775 5.663 1.00 0.00 C ATOM 568 C ARG A 38 13.454 -0.102 4.517 1.00 0.00 C ATOM 569 O ARG A 38 13.919 0.400 3.494 1.00 0.00 O ATOM 570 CB ARG A 38 14.140 1.203 6.538 1.00 0.00 C ATOM 571 CG ARG A 38 13.994 2.601 7.117 1.00 0.00 C ATOM 572 CD ARG A 38 13.103 2.603 8.349 1.00 0.00 C ATOM 573 NE ARG A 38 13.775 2.030 9.512 1.00 0.00 N ATOM 574 CZ ARG A 38 14.798 2.611 10.130 1.00 0.00 C ATOM 575 NH1 ARG A 38 15.262 3.775 9.699 1.00 0.00 N ATOM 576 NH2 ARG A 38 15.357 2.027 11.182 1.00 0.00 N ATOM 0 H ARG A 38 12.057 0.213 7.470 1.00 0.00 H new ATOM 0 HA ARG A 38 12.487 1.662 5.241 1.00 0.00 H new ATOM 0 HB2 ARG A 38 14.253 0.490 7.355 1.00 0.00 H new ATOM 0 HB3 ARG A 38 15.055 1.157 5.947 1.00 0.00 H new ATOM 0 HG2 ARG A 38 14.977 2.993 7.377 1.00 0.00 H new ATOM 0 HG3 ARG A 38 13.575 3.267 6.362 1.00 0.00 H new ATOM 0 HD2 ARG A 38 12.798 3.625 8.574 1.00 0.00 H new ATOM 0 HD3 ARG A 38 12.195 2.038 8.140 1.00 0.00 H new ATOM 0 HE ARG A 38 13.441 1.135 9.869 1.00 0.00 H new ATOM 0 HH11 ARG A 38 14.834 4.227 8.891 1.00 0.00 H new ATOM 0 HH12 ARG A 38 16.047 4.219 10.175 1.00 0.00 H new ATOM 0 HH21 ARG A 38 15.002 1.131 11.517 1.00 0.00 H new ATOM 0 HH22 ARG A 38 16.142 2.474 11.656 1.00 0.00 H new ATOM 590 N ARG A 39 13.349 -1.415 4.696 1.00 0.00 N ATOM 591 CA ARG A 39 13.787 -2.362 3.678 1.00 0.00 C ATOM 592 C ARG A 39 13.065 -2.113 2.357 1.00 0.00 C ATOM 593 O ARG A 39 13.685 -2.083 1.293 1.00 0.00 O ATOM 594 CB ARG A 39 13.537 -3.797 4.145 1.00 0.00 C ATOM 595 CG ARG A 39 14.163 -4.117 5.492 1.00 0.00 C ATOM 596 CD ARG A 39 15.584 -4.635 5.338 1.00 0.00 C ATOM 597 NE ARG A 39 16.508 -3.582 4.923 1.00 0.00 N ATOM 598 CZ ARG A 39 17.769 -3.808 4.572 1.00 0.00 C ATOM 599 NH1 ARG A 39 18.254 -5.042 4.584 1.00 0.00 N ATOM 600 NH2 ARG A 39 18.548 -2.797 4.206 1.00 0.00 N ATOM 0 H ARG A 39 12.964 -1.847 5.536 1.00 0.00 H new ATOM 0 HA ARG A 39 14.856 -2.219 3.521 1.00 0.00 H new ATOM 0 HB2 ARG A 39 12.462 -3.969 4.203 1.00 0.00 H new ATOM 0 HB3 ARG A 39 13.930 -4.487 3.398 1.00 0.00 H new ATOM 0 HG2 ARG A 39 14.166 -3.222 6.114 1.00 0.00 H new ATOM 0 HG3 ARG A 39 13.557 -4.862 6.008 1.00 0.00 H new ATOM 0 HD2 ARG A 39 15.920 -5.060 6.284 1.00 0.00 H new ATOM 0 HD3 ARG A 39 15.599 -5.441 4.604 1.00 0.00 H new ATOM 0 HE ARG A 39 16.166 -2.621 4.902 1.00 0.00 H new ATOM 0 HH11 ARG A 39 17.658 -5.821 4.863 1.00 0.00 H new ATOM 0 HH12 ARG A 39 19.223 -5.212 4.314 1.00 0.00 H new ATOM 0 HH21 ARG A 39 18.178 -1.846 4.194 1.00 0.00 H new ATOM 0 HH22 ARG A 39 19.516 -2.971 3.937 1.00 0.00 H new ATOM 614 N THR A 40 11.749 -1.934 2.432 1.00 0.00 N ATOM 615 CA THR A 40 10.943 -1.689 1.243 1.00 0.00 C ATOM 616 C THR A 40 11.618 -0.684 0.317 1.00 0.00 C ATOM 617 O THR A 40 11.395 -0.693 -0.894 1.00 0.00 O ATOM 618 CB THR A 40 9.541 -1.168 1.613 1.00 0.00 C ATOM 619 OG1 THR A 40 8.780 -0.922 0.425 1.00 0.00 O ATOM 620 CG2 THR A 40 9.638 0.110 2.433 1.00 0.00 C ATOM 0 H THR A 40 11.220 -1.954 3.304 1.00 0.00 H new ATOM 0 HA THR A 40 10.844 -2.644 0.727 1.00 0.00 H new ATOM 0 HB THR A 40 9.041 -1.929 2.213 1.00 0.00 H new ATOM 0 HG1 THR A 40 7.890 -0.593 0.669 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.636 0.459 2.682 1.00 0.00 H new ATOM 0 HG22 THR A 40 10.192 -0.088 3.350 1.00 0.00 H new ATOM 0 HG23 THR A 40 10.155 0.875 1.854 1.00 0.00 H new ATOM 628 N HIS A 41 12.445 0.182 0.894 1.00 0.00 N ATOM 629 CA HIS A 41 13.155 1.193 0.119 1.00 0.00 C ATOM 630 C HIS A 41 14.429 0.615 -0.491 1.00 0.00 C ATOM 631 O HIS A 41 15.518 0.759 0.065 1.00 0.00 O ATOM 632 CB HIS A 41 13.498 2.394 1.002 1.00 0.00 C ATOM 633 CG HIS A 41 12.295 3.123 1.516 1.00 0.00 C ATOM 634 ND1 HIS A 41 11.659 4.119 0.807 1.00 0.00 N ATOM 635 CD2 HIS A 41 11.610 2.993 2.676 1.00 0.00 C ATOM 636 CE1 HIS A 41 10.636 4.573 1.510 1.00 0.00 C ATOM 637 NE2 HIS A 41 10.585 3.905 2.648 1.00 0.00 N ATOM 0 H HIS A 41 12.640 0.204 1.895 1.00 0.00 H new ATOM 0 HA HIS A 41 12.502 1.520 -0.690 1.00 0.00 H new ATOM 0 HB2 HIS A 41 14.095 2.054 1.848 1.00 0.00 H new ATOM 0 HB3 HIS A 41 14.117 3.088 0.433 1.00 0.00 H new ATOM 0 HD1 HIS A 41 11.935 4.454 -0.116 1.00 0.00 H new ATOM 0 HD2 HIS A 41 11.829 2.300 3.475 1.00 0.00 H new ATOM 0 HE1 HIS A 41 9.958 5.356 1.206 1.00 0.00 H new ATOM 703 N PRO A 46 8.995 3.058 -9.060 1.00 0.00 N ATOM 704 CA PRO A 46 9.324 4.463 -9.316 1.00 0.00 C ATOM 705 C PRO A 46 8.289 5.418 -8.732 1.00 0.00 C ATOM 706 O PRO A 46 8.469 6.636 -8.757 1.00 0.00 O ATOM 707 CB PRO A 46 9.332 4.553 -10.844 1.00 0.00 C ATOM 708 CG PRO A 46 8.434 3.452 -11.293 1.00 0.00 C ATOM 709 CD PRO A 46 8.600 2.347 -10.287 1.00 0.00 C ATOM 0 HA PRO A 46 10.268 4.750 -8.853 1.00 0.00 H new ATOM 0 HB2 PRO A 46 8.970 5.523 -11.185 1.00 0.00 H new ATOM 0 HB3 PRO A 46 10.339 4.430 -11.243 1.00 0.00 H new ATOM 0 HG2 PRO A 46 7.398 3.787 -11.337 1.00 0.00 H new ATOM 0 HG3 PRO A 46 8.702 3.113 -12.293 1.00 0.00 H new ATOM 0 HD2 PRO A 46 7.674 1.789 -10.147 1.00 0.00 H new ATOM 0 HD3 PRO A 46 9.360 1.631 -10.599 1.00 0.00 H new ATOM 717 N TYR A 47 7.205 4.858 -8.207 1.00 0.00 N ATOM 718 CA TYR A 47 6.139 5.660 -7.618 1.00 0.00 C ATOM 719 C TYR A 47 5.921 5.287 -6.155 1.00 0.00 C ATOM 720 O TYR A 47 5.911 4.109 -5.797 1.00 0.00 O ATOM 721 CB TYR A 47 4.839 5.474 -8.403 1.00 0.00 C ATOM 722 CG TYR A 47 4.998 5.672 -9.893 1.00 0.00 C ATOM 723 CD1 TYR A 47 4.897 6.936 -10.461 1.00 0.00 C ATOM 724 CD2 TYR A 47 5.250 4.594 -10.734 1.00 0.00 C ATOM 725 CE1 TYR A 47 5.041 7.121 -11.823 1.00 0.00 C ATOM 726 CE2 TYR A 47 5.397 4.770 -12.096 1.00 0.00 C ATOM 727 CZ TYR A 47 5.291 6.035 -12.636 1.00 0.00 C ATOM 728 OH TYR A 47 5.436 6.215 -13.992 1.00 0.00 O ATOM 0 H TYR A 47 7.041 3.852 -8.177 1.00 0.00 H new ATOM 0 HA TYR A 47 6.438 6.707 -7.666 1.00 0.00 H new ATOM 0 HB2 TYR A 47 4.453 4.472 -8.217 1.00 0.00 H new ATOM 0 HB3 TYR A 47 4.095 6.177 -8.029 1.00 0.00 H new ATOM 0 HD1 TYR A 47 4.703 7.789 -9.827 1.00 0.00 H new ATOM 0 HD2 TYR A 47 5.332 3.602 -10.315 1.00 0.00 H new ATOM 0 HE1 TYR A 47 4.958 8.110 -12.248 1.00 0.00 H new ATOM 0 HE2 TYR A 47 5.594 3.922 -12.735 1.00 0.00 H new ATOM 0 HH TYR A 47 5.609 5.351 -14.420 1.00 0.00 H new ATOM 738 N LYS A 48 5.745 6.299 -5.313 1.00 0.00 N ATOM 739 CA LYS A 48 5.525 6.081 -3.888 1.00 0.00 C ATOM 740 C LYS A 48 5.090 7.371 -3.200 1.00 0.00 C ATOM 741 O LYS A 48 5.727 8.413 -3.354 1.00 0.00 O ATOM 742 CB LYS A 48 6.798 5.544 -3.231 1.00 0.00 C ATOM 743 CG LYS A 48 6.554 4.871 -1.891 1.00 0.00 C ATOM 744 CD LYS A 48 7.831 4.776 -1.073 1.00 0.00 C ATOM 745 CE LYS A 48 7.678 3.805 0.088 1.00 0.00 C ATOM 746 NZ LYS A 48 7.726 2.387 -0.365 1.00 0.00 N ATOM 0 H LYS A 48 5.750 7.280 -5.593 1.00 0.00 H new ATOM 0 HA LYS A 48 4.728 5.345 -3.778 1.00 0.00 H new ATOM 0 HB2 LYS A 48 7.272 4.831 -3.905 1.00 0.00 H new ATOM 0 HB3 LYS A 48 7.500 6.366 -3.093 1.00 0.00 H new ATOM 0 HG2 LYS A 48 5.804 5.432 -1.333 1.00 0.00 H new ATOM 0 HG3 LYS A 48 6.150 3.872 -2.053 1.00 0.00 H new ATOM 0 HD2 LYS A 48 8.651 4.453 -1.714 1.00 0.00 H new ATOM 0 HD3 LYS A 48 8.094 5.763 -0.691 1.00 0.00 H new ATOM 0 HE2 LYS A 48 8.470 3.981 0.815 1.00 0.00 H new ATOM 0 HE3 LYS A 48 6.732 3.992 0.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 6.842 1.908 -0.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 7.839 2.356 -1.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 8.530 1.906 0.086 1.00 0.00 H new ATOM 760 N CYS A 49 4.003 7.294 -2.441 1.00 0.00 N ATOM 761 CA CYS A 49 3.483 8.455 -1.729 1.00 0.00 C ATOM 762 C CYS A 49 4.195 8.636 -0.391 1.00 0.00 C ATOM 763 O CYS A 49 4.580 7.662 0.256 1.00 0.00 O ATOM 764 CB CYS A 49 1.977 8.308 -1.501 1.00 0.00 C ATOM 765 SG CYS A 49 1.223 9.698 -0.597 1.00 0.00 S ATOM 0 H CYS A 49 3.464 6.439 -2.303 1.00 0.00 H new ATOM 0 HA CYS A 49 3.667 9.338 -2.342 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.482 8.206 -2.467 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.792 7.386 -0.949 1.00 0.00 H new ATOM 0 HG CYS A 49 0.513 9.239 0.391 1.00 0.00 H new ATOM 770 N ASP A 50 4.366 9.888 0.017 1.00 0.00 N ATOM 771 CA ASP A 50 5.030 10.198 1.278 1.00 0.00 C ATOM 772 C ASP A 50 4.023 10.256 2.422 1.00 0.00 C ATOM 773 O ASP A 50 4.189 9.587 3.441 1.00 0.00 O ATOM 774 CB ASP A 50 5.778 11.528 1.172 1.00 0.00 C ATOM 775 CG ASP A 50 6.938 11.464 0.198 1.00 0.00 C ATOM 776 OD1 ASP A 50 7.982 10.879 0.556 1.00 0.00 O ATOM 777 OD2 ASP A 50 6.802 11.998 -0.922 1.00 0.00 O ATOM 0 H ASP A 50 4.054 10.706 -0.507 1.00 0.00 H new ATOM 0 HA ASP A 50 5.746 9.404 1.488 1.00 0.00 H new ATOM 0 HB2 ASP A 50 5.085 12.307 0.856 1.00 0.00 H new ATOM 0 HB3 ASP A 50 6.149 11.812 2.157 1.00 0.00 H new ATOM 782 N GLU A 51 2.981 11.062 2.247 1.00 0.00 N ATOM 783 CA GLU A 51 1.949 11.208 3.266 1.00 0.00 C ATOM 784 C GLU A 51 1.644 9.868 3.928 1.00 0.00 C ATOM 785 O GLU A 51 1.925 9.668 5.110 1.00 0.00 O ATOM 786 CB GLU A 51 0.673 11.788 2.653 1.00 0.00 C ATOM 787 CG GLU A 51 0.753 13.280 2.378 1.00 0.00 C ATOM 788 CD GLU A 51 0.546 14.116 3.626 1.00 0.00 C ATOM 789 OE1 GLU A 51 1.179 13.809 4.658 1.00 0.00 O ATOM 790 OE2 GLU A 51 -0.249 15.077 3.571 1.00 0.00 O ATOM 0 H GLU A 51 2.829 11.624 1.409 1.00 0.00 H new ATOM 0 HA GLU A 51 2.322 11.893 4.027 1.00 0.00 H new ATOM 0 HB2 GLU A 51 0.459 11.266 1.720 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -0.163 11.595 3.325 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.726 13.514 1.946 1.00 0.00 H new ATOM 0 HG3 GLU A 51 0.001 13.550 1.636 1.00 0.00 H new ATOM 797 N CYS A 52 1.067 8.952 3.158 1.00 0.00 N ATOM 798 CA CYS A 52 0.722 7.630 3.668 1.00 0.00 C ATOM 799 C CYS A 52 1.962 6.748 3.774 1.00 0.00 C ATOM 800 O CYS A 52 2.244 6.180 4.829 1.00 0.00 O ATOM 801 CB CYS A 52 -0.314 6.965 2.760 1.00 0.00 C ATOM 802 SG CYS A 52 0.062 7.094 0.982 1.00 0.00 S ATOM 0 H CYS A 52 0.828 9.101 2.178 1.00 0.00 H new ATOM 0 HA CYS A 52 0.297 7.751 4.665 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -0.393 5.911 3.028 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -1.288 7.416 2.948 1.00 0.00 H new ATOM 0 HG CYS A 52 -0.936 6.627 0.292 1.00 0.00 H new ATOM 807 N GLY A 53 2.701 6.638 2.674 1.00 0.00 N ATOM 808 CA GLY A 53 3.902 5.824 2.665 1.00 0.00 C ATOM 809 C GLY A 53 3.710 4.517 1.922 1.00 0.00 C ATOM 810 O GLY A 53 4.230 3.479 2.333 1.00 0.00 O ATOM 0 H GLY A 53 2.489 7.098 1.789 1.00 0.00 H new ATOM 0 HA2 GLY A 53 4.714 6.385 2.203 1.00 0.00 H new ATOM 0 HA3 GLY A 53 4.203 5.614 3.691 1.00 0.00 H new ATOM 814 N LYS A 54 2.961 4.565 0.826 1.00 0.00 N ATOM 815 CA LYS A 54 2.701 3.376 0.023 1.00 0.00 C ATOM 816 C LYS A 54 3.344 3.497 -1.354 1.00 0.00 C ATOM 817 O LYS A 54 3.631 4.599 -1.820 1.00 0.00 O ATOM 818 CB LYS A 54 1.194 3.155 -0.124 1.00 0.00 C ATOM 819 CG LYS A 54 0.812 1.703 -0.355 1.00 0.00 C ATOM 820 CD LYS A 54 -0.634 1.572 -0.806 1.00 0.00 C ATOM 821 CE LYS A 54 -1.116 0.132 -0.718 1.00 0.00 C ATOM 822 NZ LYS A 54 -2.446 -0.048 -1.363 1.00 0.00 N ATOM 0 H LYS A 54 2.523 5.416 0.473 1.00 0.00 H new ATOM 0 HA LYS A 54 3.140 2.520 0.535 1.00 0.00 H new ATOM 0 HB2 LYS A 54 0.693 3.515 0.775 1.00 0.00 H new ATOM 0 HB3 LYS A 54 0.827 3.755 -0.956 1.00 0.00 H new ATOM 0 HG2 LYS A 54 1.470 1.268 -1.108 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.960 1.136 0.564 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -1.268 2.208 -0.188 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -0.730 1.927 -1.832 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -0.389 -0.524 -1.196 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -1.176 -0.168 0.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -2.739 -1.042 -1.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -3.146 0.559 -0.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -2.383 0.213 -2.368 1.00 0.00 H new ATOM 836 N ALA A 55 3.567 2.358 -2.001 1.00 0.00 N ATOM 837 CA ALA A 55 4.174 2.338 -3.326 1.00 0.00 C ATOM 838 C ALA A 55 3.175 1.871 -4.380 1.00 0.00 C ATOM 839 O ALA A 55 2.164 1.246 -4.058 1.00 0.00 O ATOM 840 CB ALA A 55 5.404 1.443 -3.330 1.00 0.00 C ATOM 0 H ALA A 55 3.336 1.437 -1.629 1.00 0.00 H new ATOM 0 HA ALA A 55 4.477 3.355 -3.575 1.00 0.00 H new ATOM 0 HB1 ALA A 55 5.847 1.438 -4.326 1.00 0.00 H new ATOM 0 HB2 ALA A 55 6.131 1.821 -2.611 1.00 0.00 H new ATOM 0 HB3 ALA A 55 5.116 0.428 -3.055 1.00 0.00 H new ATOM 846 N PHE A 56 3.464 2.179 -5.640 1.00 0.00 N ATOM 847 CA PHE A 56 2.590 1.792 -6.741 1.00 0.00 C ATOM 848 C PHE A 56 3.398 1.507 -8.003 1.00 0.00 C ATOM 849 O PHE A 56 4.274 2.286 -8.381 1.00 0.00 O ATOM 850 CB PHE A 56 1.564 2.893 -7.017 1.00 0.00 C ATOM 851 CG PHE A 56 0.929 3.446 -5.773 1.00 0.00 C ATOM 852 CD1 PHE A 56 -0.089 2.756 -5.133 1.00 0.00 C ATOM 853 CD2 PHE A 56 1.348 4.656 -5.244 1.00 0.00 C ATOM 854 CE1 PHE A 56 -0.675 3.262 -3.988 1.00 0.00 C ATOM 855 CE2 PHE A 56 0.766 5.166 -4.099 1.00 0.00 C ATOM 856 CZ PHE A 56 -0.248 4.469 -3.471 1.00 0.00 C ATOM 0 H PHE A 56 4.297 2.695 -5.924 1.00 0.00 H new ATOM 0 HA PHE A 56 2.066 0.881 -6.453 1.00 0.00 H new ATOM 0 HB2 PHE A 56 2.050 3.704 -7.559 1.00 0.00 H new ATOM 0 HB3 PHE A 56 0.785 2.497 -7.668 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -0.428 1.812 -5.534 1.00 0.00 H new ATOM 0 HD2 PHE A 56 2.138 5.207 -5.732 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -1.466 2.714 -3.498 1.00 0.00 H new ATOM 0 HE2 PHE A 56 1.104 6.109 -3.695 1.00 0.00 H new ATOM 0 HZ PHE A 56 -0.706 4.867 -2.578 1.00 0.00 H new ATOM 866 N ILE A 57 3.098 0.386 -8.650 1.00 0.00 N ATOM 867 CA ILE A 57 3.797 -0.002 -9.869 1.00 0.00 C ATOM 868 C ILE A 57 3.373 0.870 -11.046 1.00 0.00 C ATOM 869 O ILE A 57 4.213 1.407 -11.768 1.00 0.00 O ATOM 870 CB ILE A 57 3.539 -1.479 -10.220 1.00 0.00 C ATOM 871 CG1 ILE A 57 3.990 -2.385 -9.073 1.00 0.00 C ATOM 872 CG2 ILE A 57 4.257 -1.850 -11.509 1.00 0.00 C ATOM 873 CD1 ILE A 57 2.938 -2.571 -8.001 1.00 0.00 C ATOM 0 H ILE A 57 2.376 -0.269 -8.351 1.00 0.00 H new ATOM 0 HA ILE A 57 4.862 0.137 -9.681 1.00 0.00 H new ATOM 0 HB ILE A 57 2.469 -1.620 -10.370 1.00 0.00 H new ATOM 0 HG12 ILE A 57 4.263 -3.360 -9.477 1.00 0.00 H new ATOM 0 HG13 ILE A 57 4.888 -1.965 -8.620 1.00 0.00 H new ATOM 0 HG21 ILE A 57 4.065 -2.897 -11.744 1.00 0.00 H new ATOM 0 HG22 ILE A 57 3.892 -1.223 -12.322 1.00 0.00 H new ATOM 0 HG23 ILE A 57 5.329 -1.696 -11.385 1.00 0.00 H new ATOM 0 HD11 ILE A 57 3.326 -3.224 -7.220 1.00 0.00 H new ATOM 0 HD12 ILE A 57 2.682 -1.603 -7.570 1.00 0.00 H new ATOM 0 HD13 ILE A 57 2.047 -3.020 -8.440 1.00 0.00 H new ATOM 885 N GLN A 58 2.064 1.008 -11.233 1.00 0.00 N ATOM 886 CA GLN A 58 1.529 1.817 -12.322 1.00 0.00 C ATOM 887 C GLN A 58 1.319 3.260 -11.876 1.00 0.00 C ATOM 888 O GLN A 58 1.315 3.557 -10.681 1.00 0.00 O ATOM 889 CB GLN A 58 0.209 1.228 -12.821 1.00 0.00 C ATOM 890 CG GLN A 58 0.386 0.028 -13.738 1.00 0.00 C ATOM 891 CD GLN A 58 0.962 0.406 -15.088 1.00 0.00 C ATOM 892 OE1 GLN A 58 1.672 1.405 -15.216 1.00 0.00 O ATOM 893 NE2 GLN A 58 0.661 -0.392 -16.106 1.00 0.00 N ATOM 0 H GLN A 58 1.355 0.570 -10.645 1.00 0.00 H new ATOM 0 HA GLN A 58 2.253 1.810 -13.136 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -0.395 0.933 -11.963 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -0.347 2.001 -13.351 1.00 0.00 H new ATOM 0 HG2 GLN A 58 1.042 -0.698 -13.258 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -0.578 -0.460 -13.882 1.00 0.00 H new ATOM 0 HE21 GLN A 58 0.069 -1.209 -15.956 1.00 0.00 H new ATOM 0 HE22 GLN A 58 1.021 -0.188 -17.038 1.00 0.00 H new ATOM 902 N ARG A 59 1.147 4.154 -12.845 1.00 0.00 N ATOM 903 CA ARG A 59 0.938 5.567 -12.552 1.00 0.00 C ATOM 904 C ARG A 59 -0.474 5.811 -12.029 1.00 0.00 C ATOM 905 O ARG A 59 -0.658 6.299 -10.914 1.00 0.00 O ATOM 906 CB ARG A 59 1.182 6.411 -13.804 1.00 0.00 C ATOM 907 CG ARG A 59 1.640 7.829 -13.504 1.00 0.00 C ATOM 908 CD ARG A 59 2.534 8.371 -14.608 1.00 0.00 C ATOM 909 NE ARG A 59 1.795 8.603 -15.846 1.00 0.00 N ATOM 910 CZ ARG A 59 2.372 8.706 -17.038 1.00 0.00 C ATOM 911 NH1 ARG A 59 3.688 8.597 -17.152 1.00 0.00 N ATOM 912 NH2 ARG A 59 1.632 8.917 -18.119 1.00 0.00 N ATOM 0 H ARG A 59 1.148 3.925 -13.839 1.00 0.00 H new ATOM 0 HA ARG A 59 1.649 5.861 -11.780 1.00 0.00 H new ATOM 0 HB2 ARG A 59 1.933 5.919 -14.423 1.00 0.00 H new ATOM 0 HB3 ARG A 59 0.263 6.451 -14.389 1.00 0.00 H new ATOM 0 HG2 ARG A 59 0.771 8.476 -13.388 1.00 0.00 H new ATOM 0 HG3 ARG A 59 2.179 7.846 -12.557 1.00 0.00 H new ATOM 0 HD2 ARG A 59 2.992 9.304 -14.279 1.00 0.00 H new ATOM 0 HD3 ARG A 59 3.345 7.667 -14.796 1.00 0.00 H new ATOM 0 HE ARG A 59 0.780 8.691 -15.792 1.00 0.00 H new ATOM 0 HH11 ARG A 59 4.260 8.434 -16.323 1.00 0.00 H new ATOM 0 HH12 ARG A 59 4.129 8.676 -18.068 1.00 0.00 H new ATOM 0 HH21 ARG A 59 0.619 9.000 -18.035 1.00 0.00 H new ATOM 0 HH22 ARG A 59 2.076 8.996 -19.034 1.00 0.00 H new ATOM 926 N SER A 60 -1.469 5.468 -12.842 1.00 0.00 N ATOM 927 CA SER A 60 -2.864 5.654 -12.463 1.00 0.00 C ATOM 928 C SER A 60 -3.090 5.257 -11.007 1.00 0.00 C ATOM 929 O SER A 60 -3.623 6.034 -10.215 1.00 0.00 O ATOM 930 CB SER A 60 -3.776 4.831 -13.375 1.00 0.00 C ATOM 931 OG SER A 60 -5.111 5.303 -13.322 1.00 0.00 O ATOM 0 H SER A 60 -1.334 5.060 -13.767 1.00 0.00 H new ATOM 0 HA SER A 60 -3.107 6.711 -12.575 1.00 0.00 H new ATOM 0 HB2 SER A 60 -3.410 4.880 -14.401 1.00 0.00 H new ATOM 0 HB3 SER A 60 -3.745 3.783 -13.076 1.00 0.00 H new ATOM 0 HG SER A 60 -5.673 4.762 -13.915 1.00 0.00 H new ATOM 937 N HIS A 61 -2.680 4.040 -10.662 1.00 0.00 N ATOM 938 CA HIS A 61 -2.836 3.539 -9.301 1.00 0.00 C ATOM 939 C HIS A 61 -2.624 4.655 -8.283 1.00 0.00 C ATOM 940 O HIS A 61 -3.361 4.763 -7.302 1.00 0.00 O ATOM 941 CB HIS A 61 -1.850 2.399 -9.039 1.00 0.00 C ATOM 942 CG HIS A 61 -2.044 1.220 -9.941 1.00 0.00 C ATOM 943 ND1 HIS A 61 -1.312 0.057 -9.828 1.00 0.00 N ATOM 944 CD2 HIS A 61 -2.895 1.028 -10.976 1.00 0.00 C ATOM 945 CE1 HIS A 61 -1.703 -0.799 -10.755 1.00 0.00 C ATOM 946 NE2 HIS A 61 -2.663 -0.234 -11.465 1.00 0.00 N ATOM 0 H HIS A 61 -2.238 3.384 -11.305 1.00 0.00 H new ATOM 0 HA HIS A 61 -3.853 3.162 -9.193 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -0.834 2.774 -9.159 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -1.950 2.074 -8.003 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -3.621 1.736 -11.348 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -1.306 -1.792 -10.907 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -3.152 -0.665 -12.249 1.00 0.00 H new ATOM 954 N LEU A 62 -1.612 5.482 -8.521 1.00 0.00 N ATOM 955 CA LEU A 62 -1.303 6.591 -7.624 1.00 0.00 C ATOM 956 C LEU A 62 -2.162 7.809 -7.948 1.00 0.00 C ATOM 957 O LEU A 62 -2.542 8.567 -7.055 1.00 0.00 O ATOM 958 CB LEU A 62 0.179 6.956 -7.726 1.00 0.00 C ATOM 959 CG LEU A 62 0.573 8.325 -7.171 1.00 0.00 C ATOM 960 CD1 LEU A 62 0.752 8.259 -5.663 1.00 0.00 C ATOM 961 CD2 LEU A 62 1.844 8.826 -7.840 1.00 0.00 C ATOM 0 H LEU A 62 -0.992 5.406 -9.327 1.00 0.00 H new ATOM 0 HA LEU A 62 -1.524 6.275 -6.605 1.00 0.00 H new ATOM 0 HB2 LEU A 62 0.757 6.194 -7.203 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.472 6.914 -8.775 1.00 0.00 H new ATOM 0 HG LEU A 62 -0.230 9.029 -7.390 1.00 0.00 H new ATOM 0 HD11 LEU A 62 1.032 9.243 -5.286 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.183 7.946 -5.199 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.536 7.541 -5.421 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.109 9.802 -7.433 1.00 0.00 H new ATOM 0 HD22 LEU A 62 2.655 8.122 -7.654 1.00 0.00 H new ATOM 0 HD23 LEU A 62 1.680 8.914 -8.914 1.00 0.00 H new ATOM 973 N ILE A 63 -2.465 7.990 -9.229 1.00 0.00 N ATOM 974 CA ILE A 63 -3.282 9.114 -9.669 1.00 0.00 C ATOM 975 C ILE A 63 -4.542 9.243 -8.820 1.00 0.00 C ATOM 976 O ILE A 63 -4.791 10.285 -8.215 1.00 0.00 O ATOM 977 CB ILE A 63 -3.685 8.972 -11.148 1.00 0.00 C ATOM 978 CG1 ILE A 63 -2.441 8.938 -12.038 1.00 0.00 C ATOM 979 CG2 ILE A 63 -4.606 10.111 -11.558 1.00 0.00 C ATOM 980 CD1 ILE A 63 -1.595 10.189 -11.941 1.00 0.00 C ATOM 0 H ILE A 63 -2.157 7.373 -9.980 1.00 0.00 H new ATOM 0 HA ILE A 63 -2.674 10.011 -9.551 1.00 0.00 H new ATOM 0 HB ILE A 63 -4.223 8.033 -11.274 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -1.833 8.076 -11.766 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -2.749 8.797 -13.074 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -4.882 9.996 -12.606 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -5.505 10.092 -10.942 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -4.092 11.062 -11.420 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.730 10.095 -12.598 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -2.187 11.053 -12.242 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -1.257 10.321 -10.913 1.00 0.00 H new ATOM 992 N GLY A 64 -5.333 8.175 -8.778 1.00 0.00 N ATOM 993 CA GLY A 64 -6.557 8.190 -7.998 1.00 0.00 C ATOM 994 C GLY A 64 -6.294 8.226 -6.506 1.00 0.00 C ATOM 995 O GLY A 64 -6.970 8.942 -5.766 1.00 0.00 O ATOM 0 H GLY A 64 -5.148 7.301 -9.270 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -7.153 9.058 -8.280 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -7.148 7.306 -8.238 1.00 0.00 H new ATOM 999 N HIS A 65 -5.311 7.450 -6.061 1.00 0.00 N ATOM 1000 CA HIS A 65 -4.960 7.395 -4.646 1.00 0.00 C ATOM 1001 C HIS A 65 -4.804 8.799 -4.070 1.00 0.00 C ATOM 1002 O HIS A 65 -5.252 9.079 -2.958 1.00 0.00 O ATOM 1003 CB HIS A 65 -3.667 6.603 -4.449 1.00 0.00 C ATOM 1004 CG HIS A 65 -2.933 6.958 -3.193 1.00 0.00 C ATOM 1005 ND1 HIS A 65 -2.025 7.931 -2.943 1.00 0.00 N flip ATOM 1006 CD2 HIS A 65 -3.098 6.275 -2.007 1.00 0.00 C flip ATOM 1007 CE1 HIS A 65 -1.662 7.819 -1.623 1.00 0.00 C flip ATOM 1008 NE2 HIS A 65 -2.324 6.813 -1.081 1.00 0.00 N flip ATOM 0 H HIS A 65 -4.743 6.850 -6.660 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.769 6.892 -4.116 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -3.901 5.539 -4.435 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -3.012 6.774 -5.303 1.00 0.00 H new ATOM 0 HD1 HIS A 65 -1.676 8.619 -3.610 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -3.757 5.432 -1.858 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -0.951 8.451 -1.112 1.00 0.00 H new ATOM 1016 N HIS A 66 -4.165 9.679 -4.835 1.00 0.00 N ATOM 1017 CA HIS A 66 -3.949 11.055 -4.400 1.00 0.00 C ATOM 1018 C HIS A 66 -5.172 11.589 -3.660 1.00 0.00 C ATOM 1019 O HIS A 66 -5.050 12.412 -2.753 1.00 0.00 O ATOM 1020 CB HIS A 66 -3.634 11.948 -5.600 1.00 0.00 C ATOM 1021 CG HIS A 66 -2.172 12.039 -5.912 1.00 0.00 C ATOM 1022 ND1 HIS A 66 -1.501 11.095 -6.660 1.00 0.00 N ATOM 1023 CD2 HIS A 66 -1.252 12.972 -5.573 1.00 0.00 C ATOM 1024 CE1 HIS A 66 -0.231 11.442 -6.766 1.00 0.00 C ATOM 1025 NE2 HIS A 66 -0.054 12.578 -6.116 1.00 0.00 N ATOM 0 H HIS A 66 -3.788 9.464 -5.758 1.00 0.00 H new ATOM 0 HA HIS A 66 -3.100 11.065 -3.717 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -4.161 11.566 -6.475 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -4.019 12.949 -5.408 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -1.920 10.259 -7.068 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -1.427 13.861 -4.985 1.00 0.00 H new ATOM 0 HE1 HIS A 66 0.533 10.891 -7.294 1.00 0.00 H new ATOM 1033 N ARG A 67 -6.349 11.115 -4.054 1.00 0.00 N ATOM 1034 CA ARG A 67 -7.594 11.547 -3.430 1.00 0.00 C ATOM 1035 C ARG A 67 -7.879 10.737 -2.168 1.00 0.00 C ATOM 1036 O ARG A 67 -9.035 10.530 -1.799 1.00 0.00 O ATOM 1037 CB ARG A 67 -8.758 11.406 -4.413 1.00 0.00 C ATOM 1038 CG ARG A 67 -8.995 12.646 -5.258 1.00 0.00 C ATOM 1039 CD ARG A 67 -10.231 12.497 -6.132 1.00 0.00 C ATOM 1040 NE ARG A 67 -11.462 12.742 -5.385 1.00 0.00 N ATOM 1041 CZ ARG A 67 -11.959 13.953 -5.164 1.00 0.00 C ATOM 1042 NH1 ARG A 67 -11.333 15.025 -5.630 1.00 0.00 N ATOM 1043 NH2 ARG A 67 -13.085 14.095 -4.476 1.00 0.00 N ATOM 0 H ARG A 67 -6.467 10.432 -4.802 1.00 0.00 H new ATOM 0 HA ARG A 67 -7.487 12.596 -3.152 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -8.566 10.559 -5.072 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -9.667 11.177 -3.856 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -9.110 13.514 -4.608 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -8.124 12.831 -5.886 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -10.170 13.193 -6.968 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -10.257 11.493 -6.555 1.00 0.00 H new ATOM 0 HE ARG A 67 -11.968 11.938 -5.013 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -10.468 14.920 -6.160 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -11.717 15.954 -5.459 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -13.570 13.273 -4.116 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -13.465 15.026 -4.307 1.00 0.00 H new ATOM 1057 N VAL A 68 -6.817 10.282 -1.511 1.00 0.00 N ATOM 1058 CA VAL A 68 -6.952 9.496 -0.291 1.00 0.00 C ATOM 1059 C VAL A 68 -6.744 10.361 0.946 1.00 0.00 C ATOM 1060 O VAL A 68 -7.056 9.951 2.064 1.00 0.00 O ATOM 1061 CB VAL A 68 -5.948 8.328 -0.262 1.00 0.00 C ATOM 1062 CG1 VAL A 68 -4.528 8.848 -0.097 1.00 0.00 C ATOM 1063 CG2 VAL A 68 -6.299 7.352 0.851 1.00 0.00 C ATOM 0 H VAL A 68 -5.853 10.444 -1.803 1.00 0.00 H new ATOM 0 HA VAL A 68 -7.965 9.095 -0.284 1.00 0.00 H new ATOM 0 HB VAL A 68 -6.007 7.797 -1.212 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -3.833 8.009 -0.079 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -4.282 9.505 -0.931 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -4.450 9.404 0.837 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -5.580 6.533 0.857 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -6.269 7.868 1.810 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.300 6.954 0.684 1.00 0.00 H new