USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 280 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 42 CYS SG : rot 110:sc= 1.15 USER MOD Set 1.2: A 44 CYS SG : rot -83:sc= -0.971 USER MOD Set 1.3: A 46 ASN : amide:sc= -4.07 K(o=-18,f=-18!) USER MOD Set 1.4: A 58 HIS : no HE2:sc= -13.6! C(o=-18!,f=-25!) USER MOD Set 1.5: A 60 CYS SG : rot 125:sc= -0.131 USER MOD Set 2.1: A 28 CYS SG : rot 141:sc= 0.225! USER MOD Set 2.2: A 31 CYS SG : rot -59:sc= 0.49 USER MOD Set 2.3: A 49 CYS SG : rot -123:sc= -1.33 USER MOD Set 2.4: A 52 HIS :FLIP no HE2:sc= -0.502 F(o=-2.9,f=-1.1) USER MOD Single : A 30 MET CE :methyl 152:sc= -1.47 (180deg=-2.79!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot -8:sc= 1.19 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= 0.0141 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 359 N ARG A 27 8.330 -2.959 -6.098 1.00 0.00 N ATOM 360 CA ARG A 27 8.206 -3.861 -4.959 1.00 0.00 C ATOM 361 C ARG A 27 6.774 -3.875 -4.431 1.00 0.00 C ATOM 362 O ARG A 27 6.105 -2.842 -4.392 1.00 0.00 O ATOM 363 CB ARG A 27 9.168 -3.446 -3.845 1.00 0.00 C ATOM 364 CG ARG A 27 10.533 -4.107 -3.940 1.00 0.00 C ATOM 365 CD ARG A 27 11.301 -3.991 -2.633 1.00 0.00 C ATOM 366 NE ARG A 27 12.745 -3.960 -2.848 1.00 0.00 N ATOM 367 CZ ARG A 27 13.632 -4.327 -1.930 1.00 0.00 C ATOM 368 NH1 ARG A 27 13.225 -4.753 -0.742 1.00 0.00 N ATOM 369 NH2 ARG A 27 14.930 -4.270 -2.200 1.00 0.00 N ATOM 0 HA ARG A 27 8.462 -4.866 -5.294 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.295 -2.364 -3.871 1.00 0.00 H new ATOM 0 HB3 ARG A 27 8.722 -3.691 -2.881 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.412 -5.159 -4.200 1.00 0.00 H new ATOM 0 HG3 ARG A 27 11.107 -3.645 -4.743 1.00 0.00 H new ATOM 0 HD2 ARG A 27 10.993 -3.085 -2.111 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.048 -4.833 -1.988 1.00 0.00 H new ATOM 0 HE ARG A 27 13.091 -3.639 -3.752 1.00 0.00 H new ATOM 0 HH11 ARG A 27 12.228 -4.800 -0.531 1.00 0.00 H new ATOM 0 HH12 ARG A 27 13.909 -5.034 -0.039 1.00 0.00 H new ATOM 0 HH21 ARG A 27 15.247 -3.944 -3.113 1.00 0.00 H new ATOM 0 HH22 ARG A 27 15.611 -4.552 -1.494 1.00 0.00 H new ATOM 383 N CYS A 28 6.310 -5.053 -4.027 1.00 0.00 N ATOM 384 CA CYS A 28 4.958 -5.203 -3.503 1.00 0.00 C ATOM 385 C CYS A 28 4.635 -4.094 -2.506 1.00 0.00 C ATOM 386 O CYS A 28 5.518 -3.594 -1.809 1.00 0.00 O ATOM 387 CB CYS A 28 4.797 -6.569 -2.832 1.00 0.00 C ATOM 388 SG CYS A 28 3.072 -7.014 -2.455 1.00 0.00 S ATOM 0 H CYS A 28 6.851 -5.918 -4.053 1.00 0.00 H new ATOM 0 HA CYS A 28 4.262 -5.131 -4.338 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.224 -7.333 -3.481 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.374 -6.578 -1.907 1.00 0.00 H new ATOM 0 HG CYS A 28 2.889 -8.279 -2.691 1.00 0.00 H new ATOM 393 N PHE A 29 3.363 -3.714 -2.444 1.00 0.00 N ATOM 394 CA PHE A 29 2.922 -2.663 -1.534 1.00 0.00 C ATOM 395 C PHE A 29 2.297 -3.260 -0.276 1.00 0.00 C ATOM 396 O PHE A 29 1.821 -2.535 0.597 1.00 0.00 O ATOM 397 CB PHE A 29 1.916 -1.745 -2.231 1.00 0.00 C ATOM 398 CG PHE A 29 0.736 -1.388 -1.372 1.00 0.00 C ATOM 399 CD1 PHE A 29 -0.167 -2.361 -0.973 1.00 0.00 C ATOM 400 CD2 PHE A 29 0.529 -0.080 -0.965 1.00 0.00 C ATOM 401 CE1 PHE A 29 -1.253 -2.036 -0.183 1.00 0.00 C ATOM 402 CE2 PHE A 29 -0.556 0.250 -0.175 1.00 0.00 C ATOM 403 CZ PHE A 29 -1.449 -0.729 0.216 1.00 0.00 C ATOM 0 H PHE A 29 2.619 -4.118 -3.013 1.00 0.00 H new ATOM 0 HA PHE A 29 3.795 -2.079 -1.243 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.423 -0.830 -2.537 1.00 0.00 H new ATOM 0 HB3 PHE A 29 1.560 -2.232 -3.139 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.020 -3.385 -1.283 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.223 0.690 -1.268 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -1.948 -2.804 0.122 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.706 1.273 0.137 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.298 -0.473 0.832 1.00 0.00 H new ATOM 413 N MET A 30 2.303 -4.586 -0.192 1.00 0.00 N ATOM 414 CA MET A 30 1.738 -5.281 0.959 1.00 0.00 C ATOM 415 C MET A 30 2.826 -6.007 1.744 1.00 0.00 C ATOM 416 O MET A 30 2.876 -5.929 2.972 1.00 0.00 O ATOM 417 CB MET A 30 0.669 -6.277 0.505 1.00 0.00 C ATOM 418 CG MET A 30 0.421 -7.398 1.502 1.00 0.00 C ATOM 419 SD MET A 30 0.194 -6.793 3.185 1.00 0.00 S ATOM 420 CE MET A 30 -1.546 -7.136 3.437 1.00 0.00 C ATOM 0 H MET A 30 2.693 -5.201 -0.907 1.00 0.00 H new ATOM 0 HA MET A 30 1.279 -4.538 1.611 1.00 0.00 H new ATOM 0 HB2 MET A 30 -0.265 -5.742 0.332 1.00 0.00 H new ATOM 0 HB3 MET A 30 0.969 -6.710 -0.449 1.00 0.00 H new ATOM 0 HG2 MET A 30 -0.463 -7.959 1.199 1.00 0.00 H new ATOM 0 HG3 MET A 30 1.262 -8.091 1.480 1.00 0.00 H new ATOM 0 HE1 MET A 30 -1.735 -7.299 4.498 1.00 0.00 H new ATOM 0 HE2 MET A 30 -2.138 -6.289 3.089 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.826 -8.029 2.878 1.00 0.00 H new ATOM 430 N CYS A 31 3.695 -6.712 1.028 1.00 0.00 N ATOM 431 CA CYS A 31 4.782 -7.453 1.657 1.00 0.00 C ATOM 432 C CYS A 31 6.125 -6.780 1.390 1.00 0.00 C ATOM 433 O CYS A 31 7.098 -7.005 2.109 1.00 0.00 O ATOM 434 CB CYS A 31 4.810 -8.894 1.143 1.00 0.00 C ATOM 435 SG CYS A 31 5.141 -9.040 -0.642 1.00 0.00 S ATOM 0 H CYS A 31 3.668 -6.786 0.011 1.00 0.00 H new ATOM 0 HA CYS A 31 4.607 -7.462 2.733 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.573 -9.449 1.690 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.853 -9.366 1.364 1.00 0.00 H new ATOM 0 HG CYS A 31 4.231 -8.392 -1.307 1.00 0.00 H new ATOM 440 N ARG A 32 6.169 -5.953 0.350 1.00 0.00 N ATOM 441 CA ARG A 32 7.393 -5.248 -0.013 1.00 0.00 C ATOM 442 C ARG A 32 8.447 -6.220 -0.534 1.00 0.00 C ATOM 443 O ARG A 32 9.577 -6.248 -0.046 1.00 0.00 O ATOM 444 CB ARG A 32 7.942 -4.481 1.192 1.00 0.00 C ATOM 445 CG ARG A 32 6.907 -3.604 1.878 1.00 0.00 C ATOM 446 CD ARG A 32 6.583 -2.372 1.049 1.00 0.00 C ATOM 447 NE ARG A 32 7.607 -1.339 1.179 1.00 0.00 N ATOM 448 CZ ARG A 32 7.390 -0.053 0.928 1.00 0.00 C ATOM 449 NH1 ARG A 32 6.191 0.357 0.536 1.00 0.00 N ATOM 450 NH2 ARG A 32 8.373 0.827 1.069 1.00 0.00 N ATOM 0 H ARG A 32 5.372 -5.755 -0.255 1.00 0.00 H new ATOM 0 HA ARG A 32 7.153 -4.541 -0.807 1.00 0.00 H new ATOM 0 HB2 ARG A 32 8.339 -5.193 1.915 1.00 0.00 H new ATOM 0 HB3 ARG A 32 8.776 -3.858 0.867 1.00 0.00 H new ATOM 0 HG2 ARG A 32 5.997 -4.179 2.048 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.278 -3.298 2.856 1.00 0.00 H new ATOM 0 HD2 ARG A 32 6.486 -2.656 0.001 1.00 0.00 H new ATOM 0 HD3 ARG A 32 5.620 -1.969 1.361 1.00 0.00 H new ATOM 0 HE ARG A 32 8.540 -1.621 1.479 1.00 0.00 H new ATOM 0 HH11 ARG A 32 5.432 -0.316 0.427 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.028 1.345 0.344 1.00 0.00 H new ATOM 0 HH21 ARG A 32 9.297 0.516 1.370 1.00 0.00 H new ATOM 0 HH22 ARG A 32 8.205 1.814 0.876 1.00 0.00 H new ATOM 464 N LYS A 33 8.069 -7.018 -1.527 1.00 0.00 N ATOM 465 CA LYS A 33 8.980 -7.992 -2.115 1.00 0.00 C ATOM 466 C LYS A 33 9.210 -7.698 -3.594 1.00 0.00 C ATOM 467 O LYS A 33 8.275 -7.375 -4.326 1.00 0.00 O ATOM 468 CB LYS A 33 8.425 -9.408 -1.946 1.00 0.00 C ATOM 469 CG LYS A 33 9.199 -10.462 -2.719 1.00 0.00 C ATOM 470 CD LYS A 33 8.315 -11.638 -3.099 1.00 0.00 C ATOM 471 CE LYS A 33 7.683 -11.441 -4.468 1.00 0.00 C ATOM 472 NZ LYS A 33 7.438 -12.738 -5.158 1.00 0.00 N ATOM 0 H LYS A 33 7.137 -7.009 -1.941 1.00 0.00 H new ATOM 0 HA LYS A 33 9.935 -7.919 -1.595 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.432 -9.668 -0.887 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.385 -9.422 -2.271 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.621 -10.017 -3.620 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.036 -10.815 -2.116 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.906 -12.554 -3.098 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.533 -11.763 -2.351 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.741 -10.904 -4.359 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.335 -10.820 -5.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 7.007 -12.561 -6.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 8.340 -13.239 -5.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.796 -13.321 -4.584 1.00 0.00 H new ATOM 486 N LYS A 34 10.460 -7.814 -4.028 1.00 0.00 N ATOM 487 CA LYS A 34 10.814 -7.563 -5.421 1.00 0.00 C ATOM 488 C LYS A 34 9.874 -8.308 -6.363 1.00 0.00 C ATOM 489 O LYS A 34 9.806 -9.537 -6.345 1.00 0.00 O ATOM 490 CB LYS A 34 12.260 -7.987 -5.685 1.00 0.00 C ATOM 491 CG LYS A 34 12.956 -7.149 -6.744 1.00 0.00 C ATOM 492 CD LYS A 34 12.471 -7.501 -8.141 1.00 0.00 C ATOM 493 CE LYS A 34 13.089 -8.800 -8.634 1.00 0.00 C ATOM 494 NZ LYS A 34 12.266 -9.435 -9.701 1.00 0.00 N ATOM 0 H LYS A 34 11.246 -8.080 -3.435 1.00 0.00 H new ATOM 0 HA LYS A 34 10.716 -6.494 -5.609 1.00 0.00 H new ATOM 0 HB2 LYS A 34 12.824 -7.923 -4.755 1.00 0.00 H new ATOM 0 HB3 LYS A 34 12.273 -9.032 -5.994 1.00 0.00 H new ATOM 0 HG2 LYS A 34 12.774 -6.092 -6.550 1.00 0.00 H new ATOM 0 HG3 LYS A 34 14.033 -7.304 -6.682 1.00 0.00 H new ATOM 0 HD2 LYS A 34 11.385 -7.592 -8.138 1.00 0.00 H new ATOM 0 HD3 LYS A 34 12.722 -6.693 -8.829 1.00 0.00 H new ATOM 0 HE2 LYS A 34 14.091 -8.604 -9.016 1.00 0.00 H new ATOM 0 HE3 LYS A 34 13.197 -9.491 -7.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 12.720 -10.318 -10.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 11.318 -9.646 -9.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 12.184 -8.786 -10.509 1.00 0.00 H new ATOM 508 N VAL A 35 9.151 -7.556 -7.187 1.00 0.00 N ATOM 509 CA VAL A 35 8.217 -8.145 -8.139 1.00 0.00 C ATOM 510 C VAL A 35 8.668 -7.902 -9.574 1.00 0.00 C ATOM 511 O VAL A 35 8.528 -8.769 -10.436 1.00 0.00 O ATOM 512 CB VAL A 35 6.796 -7.577 -7.956 1.00 0.00 C ATOM 513 CG1 VAL A 35 6.379 -7.642 -6.494 1.00 0.00 C ATOM 514 CG2 VAL A 35 6.722 -6.150 -8.477 1.00 0.00 C ATOM 0 H VAL A 35 9.194 -6.537 -7.214 1.00 0.00 H new ATOM 0 HA VAL A 35 8.200 -9.217 -7.943 1.00 0.00 H new ATOM 0 HB VAL A 35 6.102 -8.187 -8.534 1.00 0.00 H new ATOM 0 HG11 VAL A 35 5.373 -7.237 -6.384 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.391 -8.679 -6.158 1.00 0.00 H new ATOM 0 HG13 VAL A 35 7.074 -7.057 -5.891 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.712 -5.765 -8.340 1.00 0.00 H new ATOM 0 HG22 VAL A 35 7.426 -5.525 -7.928 1.00 0.00 H new ATOM 0 HG23 VAL A 35 6.975 -6.136 -9.537 1.00 0.00 H new ATOM 524 N GLY A 36 9.212 -6.714 -9.825 1.00 0.00 N ATOM 525 CA GLY A 36 9.676 -6.378 -11.158 1.00 0.00 C ATOM 526 C GLY A 36 8.661 -6.720 -12.230 1.00 0.00 C ATOM 527 O GLY A 36 7.627 -6.061 -12.349 1.00 0.00 O ATOM 0 H GLY A 36 9.339 -5.979 -9.129 1.00 0.00 H new ATOM 0 HA2 GLY A 36 9.902 -5.313 -11.203 1.00 0.00 H new ATOM 0 HA3 GLY A 36 10.606 -6.909 -11.360 1.00 0.00 H new ATOM 531 N LEU A 37 8.954 -7.752 -13.013 1.00 0.00 N ATOM 532 CA LEU A 37 8.059 -8.180 -14.082 1.00 0.00 C ATOM 533 C LEU A 37 6.831 -8.884 -13.515 1.00 0.00 C ATOM 534 O LEU A 37 5.724 -8.744 -14.037 1.00 0.00 O ATOM 535 CB LEU A 37 8.794 -9.112 -15.047 1.00 0.00 C ATOM 536 CG LEU A 37 9.676 -8.433 -16.096 1.00 0.00 C ATOM 537 CD1 LEU A 37 8.834 -7.563 -17.018 1.00 0.00 C ATOM 538 CD2 LEU A 37 10.762 -7.606 -15.425 1.00 0.00 C ATOM 0 H LEU A 37 9.805 -8.308 -12.928 1.00 0.00 H new ATOM 0 HA LEU A 37 7.729 -7.293 -14.623 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.416 -9.790 -14.463 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.054 -9.723 -15.564 1.00 0.00 H new ATOM 0 HG LEU A 37 10.155 -9.206 -16.696 1.00 0.00 H new ATOM 0 HD11 LEU A 37 9.478 -7.088 -17.758 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.093 -8.181 -17.525 1.00 0.00 H new ATOM 0 HD13 LEU A 37 8.327 -6.796 -16.432 1.00 0.00 H new ATOM 0 HD21 LEU A 37 11.380 -7.130 -16.187 1.00 0.00 H new ATOM 0 HD22 LEU A 37 10.302 -6.840 -14.800 1.00 0.00 H new ATOM 0 HD23 LEU A 37 11.383 -8.254 -14.807 1.00 0.00 H new ATOM 550 N THR A 38 7.032 -9.640 -12.440 1.00 0.00 N ATOM 551 CA THR A 38 5.941 -10.365 -11.801 1.00 0.00 C ATOM 552 C THR A 38 5.146 -9.454 -10.872 1.00 0.00 C ATOM 553 O THR A 38 4.688 -9.880 -9.812 1.00 0.00 O ATOM 554 CB THR A 38 6.463 -11.571 -10.996 1.00 0.00 C ATOM 555 OG1 THR A 38 7.318 -11.121 -9.940 1.00 0.00 O ATOM 556 CG2 THR A 38 7.223 -12.533 -11.896 1.00 0.00 C ATOM 0 H THR A 38 7.941 -9.766 -11.994 1.00 0.00 H new ATOM 0 HA THR A 38 5.290 -10.724 -12.598 1.00 0.00 H new ATOM 0 HB THR A 38 5.607 -12.095 -10.571 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.480 -10.159 -10.038 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.582 -13.376 -11.306 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.561 -12.896 -12.682 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.072 -12.017 -12.346 1.00 0.00 H new ATOM 564 N GLY A 39 4.984 -8.198 -11.277 1.00 0.00 N ATOM 565 CA GLY A 39 4.243 -7.248 -10.469 1.00 0.00 C ATOM 566 C GLY A 39 2.769 -7.214 -10.820 1.00 0.00 C ATOM 567 O GLY A 39 2.377 -7.595 -11.923 1.00 0.00 O ATOM 0 H GLY A 39 5.353 -7.822 -12.150 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.357 -7.505 -9.416 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.668 -6.253 -10.602 1.00 0.00 H new ATOM 571 N PHE A 40 1.949 -6.757 -9.879 1.00 0.00 N ATOM 572 CA PHE A 40 0.509 -6.677 -10.093 1.00 0.00 C ATOM 573 C PHE A 40 -0.019 -5.293 -9.728 1.00 0.00 C ATOM 574 O PHE A 40 0.218 -4.797 -8.626 1.00 0.00 O ATOM 575 CB PHE A 40 -0.211 -7.745 -9.267 1.00 0.00 C ATOM 576 CG PHE A 40 -1.364 -8.383 -9.987 1.00 0.00 C ATOM 577 CD1 PHE A 40 -2.627 -7.813 -9.942 1.00 0.00 C ATOM 578 CD2 PHE A 40 -1.186 -9.553 -10.708 1.00 0.00 C ATOM 579 CE1 PHE A 40 -3.690 -8.399 -10.603 1.00 0.00 C ATOM 580 CE2 PHE A 40 -2.246 -10.143 -11.371 1.00 0.00 C ATOM 581 CZ PHE A 40 -3.499 -9.565 -11.319 1.00 0.00 C ATOM 0 H PHE A 40 2.257 -6.437 -8.961 1.00 0.00 H new ATOM 0 HA PHE A 40 0.314 -6.853 -11.151 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.504 -8.518 -8.985 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -0.574 -7.295 -8.343 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.782 -6.901 -9.384 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -0.208 -10.009 -10.752 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -4.669 -7.946 -10.560 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -2.094 -11.055 -11.929 1.00 0.00 H new ATOM 0 HZ PHE A 40 -4.328 -10.024 -11.837 1.00 0.00 H new ATOM 591 N ASP A 41 -0.736 -4.675 -10.660 1.00 0.00 N ATOM 592 CA ASP A 41 -1.298 -3.348 -10.437 1.00 0.00 C ATOM 593 C ASP A 41 -2.776 -3.440 -10.067 1.00 0.00 C ATOM 594 O ASP A 41 -3.611 -3.818 -10.889 1.00 0.00 O ATOM 595 CB ASP A 41 -1.126 -2.481 -11.685 1.00 0.00 C ATOM 596 CG ASP A 41 0.320 -2.395 -12.135 1.00 0.00 C ATOM 597 OD1 ASP A 41 0.786 -3.332 -12.815 1.00 0.00 O ATOM 598 OD2 ASP A 41 0.985 -1.390 -11.805 1.00 0.00 O ATOM 0 H ASP A 41 -0.942 -5.072 -11.577 1.00 0.00 H new ATOM 0 HA ASP A 41 -0.761 -2.888 -9.608 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.732 -2.889 -12.494 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -1.501 -1.478 -11.482 1.00 0.00 H new ATOM 603 N CYS A 42 -3.091 -3.092 -8.824 1.00 0.00 N ATOM 604 CA CYS A 42 -4.467 -3.136 -8.343 1.00 0.00 C ATOM 605 C CYS A 42 -5.223 -1.873 -8.742 1.00 0.00 C ATOM 606 O CYS A 42 -4.624 -0.889 -9.176 1.00 0.00 O ATOM 607 CB CYS A 42 -4.492 -3.301 -6.822 1.00 0.00 C ATOM 608 SG CYS A 42 -6.139 -3.684 -6.143 1.00 0.00 S ATOM 0 H CYS A 42 -2.412 -2.776 -8.131 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.960 -3.993 -8.803 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.801 -4.096 -6.542 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -4.125 -2.384 -6.362 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.157 -4.911 -5.715 1.00 0.00 H new ATOM 613 N ARG A 43 -6.543 -1.907 -8.590 1.00 0.00 N ATOM 614 CA ARG A 43 -7.382 -0.766 -8.936 1.00 0.00 C ATOM 615 C ARG A 43 -7.176 0.378 -7.947 1.00 0.00 C ATOM 616 O ARG A 43 -7.259 1.551 -8.313 1.00 0.00 O ATOM 617 CB ARG A 43 -8.855 -1.177 -8.957 1.00 0.00 C ATOM 618 CG ARG A 43 -9.157 -2.312 -9.921 1.00 0.00 C ATOM 619 CD ARG A 43 -9.526 -1.789 -11.300 1.00 0.00 C ATOM 620 NE ARG A 43 -9.953 -2.861 -12.196 1.00 0.00 N ATOM 621 CZ ARG A 43 -9.110 -3.615 -12.894 1.00 0.00 C ATOM 622 NH1 ARG A 43 -7.803 -3.415 -12.799 1.00 0.00 N ATOM 623 NH2 ARG A 43 -9.575 -4.571 -13.688 1.00 0.00 N ATOM 0 H ARG A 43 -7.054 -2.713 -8.229 1.00 0.00 H new ATOM 0 HA ARG A 43 -7.094 -0.422 -9.929 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -9.154 -1.476 -7.952 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -9.461 -0.312 -9.226 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -8.288 -2.965 -9.999 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -9.975 -2.916 -9.529 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -10.326 -1.054 -11.207 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -8.669 -1.274 -11.734 1.00 0.00 H new ATOM 0 HE ARG A 43 -10.953 -3.041 -12.291 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -7.442 -2.681 -12.189 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -7.158 -3.995 -13.336 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -10.580 -4.728 -13.763 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -8.927 -5.149 -14.223 1.00 0.00 H new ATOM 637 N CYS A 44 -6.909 0.030 -6.693 1.00 0.00 N ATOM 638 CA CYS A 44 -6.692 1.026 -5.651 1.00 0.00 C ATOM 639 C CYS A 44 -5.456 1.868 -5.953 1.00 0.00 C ATOM 640 O CYS A 44 -5.172 2.844 -5.259 1.00 0.00 O ATOM 641 CB CYS A 44 -6.540 0.345 -4.290 1.00 0.00 C ATOM 642 SG CYS A 44 -5.044 -0.684 -4.136 1.00 0.00 S ATOM 0 H CYS A 44 -6.838 -0.936 -6.373 1.00 0.00 H new ATOM 0 HA CYS A 44 -7.560 1.684 -5.625 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -6.524 1.109 -3.513 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -7.416 -0.277 -4.107 1.00 0.00 H new ATOM 0 HG CYS A 44 -5.270 -1.858 -4.648 1.00 0.00 H new ATOM 647 N GLY A 45 -4.723 1.483 -6.994 1.00 0.00 N ATOM 648 CA GLY A 45 -3.526 2.213 -7.369 1.00 0.00 C ATOM 649 C GLY A 45 -2.310 1.778 -6.576 1.00 0.00 C ATOM 650 O GLY A 45 -1.530 2.611 -6.116 1.00 0.00 O ATOM 0 H GLY A 45 -4.937 0.679 -7.584 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -3.334 2.068 -8.432 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.692 3.280 -7.218 1.00 0.00 H new ATOM 654 N ASN A 46 -2.148 0.469 -6.415 1.00 0.00 N ATOM 655 CA ASN A 46 -1.018 -0.075 -5.670 1.00 0.00 C ATOM 656 C ASN A 46 -0.368 -1.227 -6.431 1.00 0.00 C ATOM 657 O ASN A 46 -0.908 -1.710 -7.428 1.00 0.00 O ATOM 658 CB ASN A 46 -1.473 -0.554 -4.290 1.00 0.00 C ATOM 659 CG ASN A 46 -1.442 0.553 -3.254 1.00 0.00 C ATOM 660 OD1 ASN A 46 -0.520 1.369 -3.229 1.00 0.00 O ATOM 661 ND2 ASN A 46 -2.452 0.587 -2.393 1.00 0.00 N ATOM 0 H ASN A 46 -2.784 -0.235 -6.790 1.00 0.00 H new ATOM 0 HA ASN A 46 -0.281 0.718 -5.547 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -2.485 -0.952 -4.362 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -0.831 -1.372 -3.963 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -2.485 1.310 -1.674 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -3.195 -0.110 -2.451 1.00 0.00 H new ATOM 668 N LEU A 47 0.793 -1.663 -5.956 1.00 0.00 N ATOM 669 CA LEU A 47 1.517 -2.758 -6.591 1.00 0.00 C ATOM 670 C LEU A 47 1.543 -3.989 -5.689 1.00 0.00 C ATOM 671 O LEU A 47 1.687 -3.876 -4.472 1.00 0.00 O ATOM 672 CB LEU A 47 2.946 -2.326 -6.923 1.00 0.00 C ATOM 673 CG LEU A 47 3.881 -3.428 -7.424 1.00 0.00 C ATOM 674 CD1 LEU A 47 3.391 -3.980 -8.754 1.00 0.00 C ATOM 675 CD2 LEU A 47 5.303 -2.902 -7.555 1.00 0.00 C ATOM 0 H LEU A 47 1.253 -1.275 -5.133 1.00 0.00 H new ATOM 0 HA LEU A 47 0.998 -3.017 -7.514 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.901 -1.543 -7.680 1.00 0.00 H new ATOM 0 HB3 LEU A 47 3.386 -1.881 -6.031 1.00 0.00 H new ATOM 0 HG LEU A 47 3.880 -4.238 -6.695 1.00 0.00 H new ATOM 0 HD11 LEU A 47 4.069 -4.763 -9.095 1.00 0.00 H new ATOM 0 HD12 LEU A 47 2.391 -4.395 -8.629 1.00 0.00 H new ATOM 0 HD13 LEU A 47 3.362 -3.178 -9.492 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.954 -3.699 -7.913 1.00 0.00 H new ATOM 0 HD22 LEU A 47 5.321 -2.074 -8.263 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.654 -2.555 -6.583 1.00 0.00 H new ATOM 687 N PHE A 48 1.403 -5.163 -6.296 1.00 0.00 N ATOM 688 CA PHE A 48 1.411 -6.415 -5.548 1.00 0.00 C ATOM 689 C PHE A 48 2.161 -7.501 -6.315 1.00 0.00 C ATOM 690 O PHE A 48 2.226 -7.477 -7.544 1.00 0.00 O ATOM 691 CB PHE A 48 -0.021 -6.872 -5.263 1.00 0.00 C ATOM 692 CG PHE A 48 -0.847 -5.844 -4.544 1.00 0.00 C ATOM 693 CD1 PHE A 48 -1.510 -4.853 -5.250 1.00 0.00 C ATOM 694 CD2 PHE A 48 -0.960 -5.868 -3.164 1.00 0.00 C ATOM 695 CE1 PHE A 48 -2.270 -3.905 -4.591 1.00 0.00 C ATOM 696 CE2 PHE A 48 -1.719 -4.923 -2.500 1.00 0.00 C ATOM 697 CZ PHE A 48 -2.376 -3.941 -3.215 1.00 0.00 C ATOM 0 H PHE A 48 1.283 -5.274 -7.303 1.00 0.00 H new ATOM 0 HA PHE A 48 1.925 -6.242 -4.602 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -0.508 -7.123 -6.205 1.00 0.00 H new ATOM 0 HB3 PHE A 48 0.009 -7.784 -4.667 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -1.432 -4.821 -6.327 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.449 -6.634 -2.600 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -2.781 -3.136 -5.152 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -1.798 -4.952 -1.423 1.00 0.00 H new ATOM 0 HZ PHE A 48 -2.972 -3.203 -2.699 1.00 0.00 H new ATOM 707 N CYS A 49 2.727 -8.452 -5.579 1.00 0.00 N ATOM 708 CA CYS A 49 3.473 -9.547 -6.187 1.00 0.00 C ATOM 709 C CYS A 49 2.531 -10.646 -6.669 1.00 0.00 C ATOM 710 O CYS A 49 2.930 -11.801 -6.815 1.00 0.00 O ATOM 711 CB CYS A 49 4.478 -10.124 -5.188 1.00 0.00 C ATOM 712 SG CYS A 49 3.720 -10.790 -3.671 1.00 0.00 S ATOM 0 H CYS A 49 2.683 -8.486 -4.561 1.00 0.00 H new ATOM 0 HA CYS A 49 4.012 -9.152 -7.048 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.045 -10.917 -5.676 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.190 -9.345 -4.914 1.00 0.00 H new ATOM 0 HG CYS A 49 4.232 -10.197 -2.634 1.00 0.00 H new ATOM 717 N GLY A 50 1.277 -10.277 -6.915 1.00 0.00 N ATOM 718 CA GLY A 50 0.298 -11.243 -7.379 1.00 0.00 C ATOM 719 C GLY A 50 -0.281 -12.070 -6.248 1.00 0.00 C ATOM 720 O GLY A 50 -1.447 -12.466 -6.292 1.00 0.00 O ATOM 0 H GLY A 50 0.922 -9.327 -6.801 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -0.509 -10.720 -7.893 1.00 0.00 H new ATOM 0 HA3 GLY A 50 0.763 -11.906 -8.108 1.00 0.00 H new ATOM 724 N LEU A 51 0.534 -12.332 -5.232 1.00 0.00 N ATOM 725 CA LEU A 51 0.097 -13.120 -4.084 1.00 0.00 C ATOM 726 C LEU A 51 -0.851 -12.315 -3.201 1.00 0.00 C ATOM 727 O LEU A 51 -1.624 -12.879 -2.426 1.00 0.00 O ATOM 728 CB LEU A 51 1.305 -13.581 -3.267 1.00 0.00 C ATOM 729 CG LEU A 51 2.179 -14.658 -3.911 1.00 0.00 C ATOM 730 CD1 LEU A 51 3.065 -14.053 -4.988 1.00 0.00 C ATOM 731 CD2 LEU A 51 3.022 -15.361 -2.857 1.00 0.00 C ATOM 0 H LEU A 51 1.501 -12.011 -5.179 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.437 -13.994 -4.456 1.00 0.00 H new ATOM 0 HB2 LEU A 51 1.929 -12.712 -3.057 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.948 -13.956 -2.308 1.00 0.00 H new ATOM 0 HG LEU A 51 1.527 -15.396 -4.378 1.00 0.00 H new ATOM 0 HD11 LEU A 51 3.680 -14.834 -5.435 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.442 -13.597 -5.757 1.00 0.00 H new ATOM 0 HD13 LEU A 51 3.709 -13.294 -4.545 1.00 0.00 H new ATOM 0 HD21 LEU A 51 3.638 -16.124 -3.333 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.665 -14.634 -2.361 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.368 -15.829 -2.121 1.00 0.00 H new ATOM 743 N HIS A 52 -0.789 -10.993 -3.326 1.00 0.00 N ATOM 744 CA HIS A 52 -1.644 -10.110 -2.541 1.00 0.00 C ATOM 745 C HIS A 52 -2.565 -9.299 -3.447 1.00 0.00 C ATOM 746 O HIS A 52 -3.473 -8.614 -2.974 1.00 0.00 O ATOM 747 CB HIS A 52 -0.794 -9.170 -1.685 1.00 0.00 C ATOM 748 CG HIS A 52 0.035 -9.879 -0.659 1.00 0.00 C ATOM 749 ND1 HIS A 52 -0.323 -10.525 0.475 1.00 0.00 N flip ATOM 750 CD2 HIS A 52 1.408 -9.977 -0.738 1.00 0.00 C flip ATOM 751 CE1 HIS A 52 0.829 -10.998 1.054 1.00 0.00 C flip ATOM 752 NE2 HIS A 52 1.859 -10.655 0.302 1.00 0.00 N flip ATOM 0 H HIS A 52 -0.156 -10.510 -3.963 1.00 0.00 H new ATOM 0 HA HIS A 52 -2.259 -10.728 -1.887 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -0.137 -8.594 -2.336 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.449 -8.458 -1.182 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -1.271 -10.639 0.833 1.00 0.00 H new ATOM 0 HD2 HIS A 52 2.019 -9.564 -1.527 1.00 0.00 H new ATOM 0 HE1 HIS A 52 0.884 -11.559 1.975 1.00 0.00 H new ATOM 760 N ARG A 53 -2.325 -9.380 -4.752 1.00 0.00 N ATOM 761 CA ARG A 53 -3.132 -8.652 -5.724 1.00 0.00 C ATOM 762 C ARG A 53 -4.600 -8.636 -5.309 1.00 0.00 C ATOM 763 O ARG A 53 -5.236 -7.582 -5.281 1.00 0.00 O ATOM 764 CB ARG A 53 -2.990 -9.282 -7.111 1.00 0.00 C ATOM 765 CG ARG A 53 -3.580 -10.680 -7.208 1.00 0.00 C ATOM 766 CD ARG A 53 -3.135 -11.385 -8.480 1.00 0.00 C ATOM 767 NE ARG A 53 -4.022 -12.491 -8.831 1.00 0.00 N ATOM 768 CZ ARG A 53 -3.659 -13.505 -9.608 1.00 0.00 C ATOM 769 NH1 ARG A 53 -2.434 -13.553 -10.112 1.00 0.00 N ATOM 770 NH2 ARG A 53 -4.523 -14.475 -9.882 1.00 0.00 N ATOM 0 H ARG A 53 -1.578 -9.942 -5.160 1.00 0.00 H new ATOM 0 HA ARG A 53 -2.771 -7.624 -5.761 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -3.477 -8.639 -7.844 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -1.933 -9.323 -7.376 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -3.276 -11.266 -6.341 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -4.668 -10.619 -7.186 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -3.107 -10.668 -9.301 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -2.120 -11.761 -8.350 1.00 0.00 H new ATOM 0 HE ARG A 53 -4.972 -12.484 -8.459 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -1.767 -12.810 -9.903 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -2.158 -14.333 -10.708 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -5.466 -14.442 -9.496 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -4.243 -15.253 -10.479 1.00 0.00 H new ATOM 784 N TYR A 54 -5.132 -9.810 -4.988 1.00 0.00 N ATOM 785 CA TYR A 54 -6.526 -9.932 -4.578 1.00 0.00 C ATOM 786 C TYR A 54 -6.924 -8.783 -3.656 1.00 0.00 C ATOM 787 O TYR A 54 -6.080 -8.186 -2.989 1.00 0.00 O ATOM 788 CB TYR A 54 -6.757 -11.270 -3.873 1.00 0.00 C ATOM 789 CG TYR A 54 -6.315 -12.466 -4.685 1.00 0.00 C ATOM 790 CD1 TYR A 54 -4.990 -12.881 -4.684 1.00 0.00 C ATOM 791 CD2 TYR A 54 -7.225 -13.182 -5.454 1.00 0.00 C ATOM 792 CE1 TYR A 54 -4.582 -13.973 -5.425 1.00 0.00 C ATOM 793 CE2 TYR A 54 -6.827 -14.276 -6.197 1.00 0.00 C ATOM 794 CZ TYR A 54 -5.504 -14.668 -6.180 1.00 0.00 C ATOM 795 OH TYR A 54 -5.103 -15.757 -6.919 1.00 0.00 O ATOM 0 H TYR A 54 -4.619 -10.691 -5.004 1.00 0.00 H new ATOM 0 HA TYR A 54 -7.147 -9.889 -5.473 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -6.222 -11.268 -2.924 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -7.817 -11.371 -3.641 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -4.265 -12.340 -4.093 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -8.261 -12.878 -5.471 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -3.547 -14.281 -5.413 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -7.547 -14.822 -6.788 1.00 0.00 H new ATOM 0 HH TYR A 54 -5.874 -16.133 -7.392 1.00 0.00 H new ATOM 805 N SER A 55 -8.218 -8.480 -3.625 1.00 0.00 N ATOM 806 CA SER A 55 -8.730 -7.401 -2.788 1.00 0.00 C ATOM 807 C SER A 55 -8.892 -7.865 -1.343 1.00 0.00 C ATOM 808 O SER A 55 -8.764 -7.074 -0.408 1.00 0.00 O ATOM 809 CB SER A 55 -10.071 -6.901 -3.328 1.00 0.00 C ATOM 810 OG SER A 55 -10.915 -7.984 -3.681 1.00 0.00 O ATOM 0 H SER A 55 -8.931 -8.966 -4.169 1.00 0.00 H new ATOM 0 HA SER A 55 -8.010 -6.583 -2.811 1.00 0.00 H new ATOM 0 HB2 SER A 55 -10.562 -6.284 -2.576 1.00 0.00 H new ATOM 0 HB3 SER A 55 -9.903 -6.268 -4.199 1.00 0.00 H new ATOM 0 HG SER A 55 -11.766 -7.638 -4.022 1.00 0.00 H new ATOM 816 N ASP A 56 -9.174 -9.151 -1.169 1.00 0.00 N ATOM 817 CA ASP A 56 -9.353 -9.721 0.161 1.00 0.00 C ATOM 818 C ASP A 56 -8.044 -10.307 0.681 1.00 0.00 C ATOM 819 O ASP A 56 -8.040 -11.139 1.589 1.00 0.00 O ATOM 820 CB ASP A 56 -10.434 -10.803 0.134 1.00 0.00 C ATOM 821 CG ASP A 56 -10.743 -11.347 1.515 1.00 0.00 C ATOM 822 OD1 ASP A 56 -11.476 -10.673 2.268 1.00 0.00 O ATOM 823 OD2 ASP A 56 -10.251 -12.447 1.843 1.00 0.00 O ATOM 0 H ASP A 56 -9.284 -9.819 -1.932 1.00 0.00 H new ATOM 0 HA ASP A 56 -9.666 -8.922 0.833 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -11.344 -10.393 -0.304 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -10.110 -11.620 -0.511 1.00 0.00 H new ATOM 828 N LYS A 57 -6.933 -9.868 0.100 1.00 0.00 N ATOM 829 CA LYS A 57 -5.616 -10.347 0.504 1.00 0.00 C ATOM 830 C LYS A 57 -4.807 -9.230 1.155 1.00 0.00 C ATOM 831 O LYS A 57 -4.082 -9.458 2.124 1.00 0.00 O ATOM 832 CB LYS A 57 -4.860 -10.902 -0.705 1.00 0.00 C ATOM 833 CG LYS A 57 -5.223 -12.337 -1.043 1.00 0.00 C ATOM 834 CD LYS A 57 -4.765 -13.299 0.039 1.00 0.00 C ATOM 835 CE LYS A 57 -5.062 -14.743 -0.335 1.00 0.00 C ATOM 836 NZ LYS A 57 -6.488 -15.097 -0.090 1.00 0.00 N ATOM 0 H LYS A 57 -6.918 -9.180 -0.653 1.00 0.00 H new ATOM 0 HA LYS A 57 -5.755 -11.144 1.235 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -5.063 -10.271 -1.571 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -3.789 -10.843 -0.512 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -6.302 -12.419 -1.171 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.767 -12.614 -1.994 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -3.695 -13.178 0.205 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -5.263 -13.056 0.978 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -4.824 -14.902 -1.387 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -4.419 -15.407 0.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -6.650 -16.089 -0.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -6.709 -14.969 0.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -7.102 -14.480 -0.660 1.00 0.00 H new ATOM 850 N HIS A 58 -4.936 -8.021 0.617 1.00 0.00 N ATOM 851 CA HIS A 58 -4.217 -6.868 1.148 1.00 0.00 C ATOM 852 C HIS A 58 -5.190 -5.814 1.668 1.00 0.00 C ATOM 853 O HIS A 58 -4.828 -4.650 1.837 1.00 0.00 O ATOM 854 CB HIS A 58 -3.318 -6.261 0.070 1.00 0.00 C ATOM 855 CG HIS A 58 -4.075 -5.567 -1.020 1.00 0.00 C ATOM 856 ND1 HIS A 58 -4.134 -6.040 -2.314 1.00 0.00 N ATOM 857 CD2 HIS A 58 -4.808 -4.429 -1.003 1.00 0.00 C ATOM 858 CE1 HIS A 58 -4.869 -5.222 -3.046 1.00 0.00 C ATOM 859 NE2 HIS A 58 -5.291 -4.236 -2.274 1.00 0.00 N ATOM 0 H HIS A 58 -5.531 -7.815 -0.185 1.00 0.00 H new ATOM 0 HA HIS A 58 -3.598 -7.207 1.979 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.635 -5.551 0.536 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -2.707 -7.050 -0.369 1.00 0.00 H new ATOM 0 HD1 HIS A 58 -3.681 -6.889 -2.653 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -4.981 -3.791 -0.149 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -5.088 -5.339 -4.097 1.00 0.00 H new ATOM 867 N ASN A 59 -6.427 -6.230 1.920 1.00 0.00 N ATOM 868 CA ASN A 59 -7.453 -5.322 2.419 1.00 0.00 C ATOM 869 C ASN A 59 -7.623 -4.127 1.486 1.00 0.00 C ATOM 870 O ASN A 59 -7.576 -2.975 1.918 1.00 0.00 O ATOM 871 CB ASN A 59 -7.093 -4.837 3.825 1.00 0.00 C ATOM 872 CG ASN A 59 -6.760 -5.981 4.764 1.00 0.00 C ATOM 873 OD1 ASN A 59 -7.622 -6.790 5.105 1.00 0.00 O ATOM 874 ND2 ASN A 59 -5.502 -6.053 5.185 1.00 0.00 N ATOM 0 H ASN A 59 -6.743 -7.191 1.787 1.00 0.00 H new ATOM 0 HA ASN A 59 -8.396 -5.866 2.459 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -6.241 -4.160 3.766 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -7.927 -4.266 4.234 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -5.218 -6.801 5.817 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -4.820 -5.360 4.876 1.00 0.00 H new ATOM 881 N CYS A 60 -7.822 -4.410 0.203 1.00 0.00 N ATOM 882 CA CYS A 60 -7.999 -3.360 -0.794 1.00 0.00 C ATOM 883 C CYS A 60 -9.117 -2.405 -0.384 1.00 0.00 C ATOM 884 O CYS A 60 -10.269 -2.799 -0.203 1.00 0.00 O ATOM 885 CB CYS A 60 -8.313 -3.973 -2.160 1.00 0.00 C ATOM 886 SG CYS A 60 -8.279 -2.779 -3.535 1.00 0.00 S ATOM 0 H CYS A 60 -7.865 -5.358 -0.171 1.00 0.00 H new ATOM 0 HA CYS A 60 -7.069 -2.796 -0.861 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -7.594 -4.767 -2.364 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -9.298 -4.437 -2.120 1.00 0.00 H new ATOM 0 HG CYS A 60 -7.458 -3.197 -4.452 1.00 0.00 H new ATOM 891 N PRO A 61 -8.769 -1.118 -0.234 1.00 0.00 N ATOM 892 CA PRO A 61 -9.728 -0.080 0.155 1.00 0.00 C ATOM 893 C PRO A 61 -10.738 0.220 -0.947 1.00 0.00 C ATOM 894 O PRO A 61 -11.867 0.628 -0.675 1.00 0.00 O ATOM 895 CB PRO A 61 -8.842 1.141 0.416 1.00 0.00 C ATOM 896 CG PRO A 61 -7.626 0.911 -0.414 1.00 0.00 C ATOM 897 CD PRO A 61 -7.414 -0.578 -0.433 1.00 0.00 C ATOM 0 HA PRO A 61 -10.328 -0.381 1.014 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -9.347 2.064 0.132 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -8.589 1.228 1.473 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.763 1.299 -1.423 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -6.762 1.423 0.009 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -6.984 -0.911 -1.378 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.734 -0.897 0.357 1.00 0.00 H new ATOM 905 N TYR A 62 -10.324 0.014 -2.193 1.00 0.00 N ATOM 906 CA TYR A 62 -11.192 0.265 -3.337 1.00 0.00 C ATOM 907 C TYR A 62 -12.581 -0.323 -3.106 1.00 0.00 C ATOM 908 O TYR A 62 -12.822 -1.001 -2.107 1.00 0.00 O ATOM 909 CB TYR A 62 -10.580 -0.328 -4.608 1.00 0.00 C ATOM 910 CG TYR A 62 -10.660 0.592 -5.805 1.00 0.00 C ATOM 911 CD1 TYR A 62 -10.167 1.889 -5.743 1.00 0.00 C ATOM 912 CD2 TYR A 62 -11.231 0.164 -6.998 1.00 0.00 C ATOM 913 CE1 TYR A 62 -10.239 2.734 -6.834 1.00 0.00 C ATOM 914 CE2 TYR A 62 -11.305 1.001 -8.094 1.00 0.00 C ATOM 915 CZ TYR A 62 -10.808 2.285 -8.007 1.00 0.00 C ATOM 916 OH TYR A 62 -10.882 3.122 -9.097 1.00 0.00 O ATOM 0 H TYR A 62 -9.393 -0.326 -2.436 1.00 0.00 H new ATOM 0 HA TYR A 62 -11.289 1.344 -3.457 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -9.535 -0.573 -4.418 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -11.089 -1.263 -4.844 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -9.720 2.243 -4.826 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -11.623 -0.840 -7.069 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -9.852 3.740 -6.768 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -11.750 0.652 -9.014 1.00 0.00 H new ATOM 0 HH TYR A 62 -11.310 2.651 -9.843 1.00 0.00 H new ATOM 926 N ASP A 63 -13.490 -0.059 -4.038 1.00 0.00 N ATOM 927 CA ASP A 63 -14.855 -0.563 -3.939 1.00 0.00 C ATOM 928 C ASP A 63 -15.322 -1.135 -5.274 1.00 0.00 C ATOM 929 O ASP A 63 -16.447 -1.620 -5.394 1.00 0.00 O ATOM 930 CB ASP A 63 -15.801 0.552 -3.490 1.00 0.00 C ATOM 931 CG ASP A 63 -15.318 1.926 -3.910 1.00 0.00 C ATOM 932 OD1 ASP A 63 -15.457 2.265 -5.104 1.00 0.00 O ATOM 933 OD2 ASP A 63 -14.801 2.663 -3.045 1.00 0.00 O ATOM 0 H ASP A 63 -13.307 0.501 -4.871 1.00 0.00 H new ATOM 0 HA ASP A 63 -14.868 -1.362 -3.197 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -16.791 0.375 -3.909 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -15.904 0.522 -2.405 1.00 0.00 H new