USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=16 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 28 CYS SG : rot 141:sc= 0.361 USER MOD Set 1.2: A 31 CYS SG : rot -70:sc= 0.34 USER MOD Set 1.3: A 49 CYS SG : rot -122:sc= -6.39! USER MOD Set 1.4: A 52 HIS :FLIP no HE2:sc= -5.99! C(o=-14!,f=-12!) USER MOD Set 2.1: A 42 CYS SG : rot 120:sc= 0.674 USER MOD Set 2.2: A 44 CYS SG : rot -82:sc= -1.39 USER MOD Set 2.3: A 46 ASN : amide:sc= -4.28 K(o=-20,f=-21!) USER MOD Set 2.4: A 58 HIS : no HE2:sc= -15! C(o=-20!,f=-27!) USER MOD Set 2.5: A 60 CYS SG : rot 120:sc= -0.0236 USER MOD Single : A 30 MET CE :methyl -167:sc= -1.12 (180deg=-1.31) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -160:sc= -0.0245 (180deg=-0.291) USER MOD Single : A 38 THR OG1 : rot -31:sc= 1 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= 0.0314 USER MOD Single : A 57 LYS NZ :NH3+ -169:sc= -0.0113 (180deg=-0.136) USER MOD Single : A 59 ASN :FLIP amide:sc= -0.205 F(o=-1.3,f=-0.2) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 359 N ARG A 27 8.373 -3.051 -6.012 1.00 0.00 N ATOM 360 CA ARG A 27 8.180 -4.001 -4.923 1.00 0.00 C ATOM 361 C ARG A 27 6.732 -3.989 -4.441 1.00 0.00 C ATOM 362 O ARG A 27 6.056 -2.961 -4.497 1.00 0.00 O ATOM 363 CB ARG A 27 9.118 -3.673 -3.759 1.00 0.00 C ATOM 364 CG ARG A 27 10.462 -4.377 -3.844 1.00 0.00 C ATOM 365 CD ARG A 27 11.262 -4.206 -2.563 1.00 0.00 C ATOM 366 NE ARG A 27 12.702 -4.210 -2.812 1.00 0.00 N ATOM 367 CZ ARG A 27 13.614 -4.093 -1.853 1.00 0.00 C ATOM 368 NH1 ARG A 27 13.238 -3.963 -0.588 1.00 0.00 N ATOM 369 NH2 ARG A 27 14.905 -4.106 -2.159 1.00 0.00 N ATOM 0 HA ARG A 27 8.412 -4.998 -5.299 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.283 -2.596 -3.728 1.00 0.00 H new ATOM 0 HB3 ARG A 27 8.632 -3.948 -2.823 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.306 -5.438 -4.038 1.00 0.00 H new ATOM 0 HG3 ARG A 27 11.030 -3.979 -4.685 1.00 0.00 H new ATOM 0 HD2 ARG A 27 10.980 -3.270 -2.082 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.012 -5.009 -1.869 1.00 0.00 H new ATOM 0 HE ARG A 27 13.025 -4.308 -3.775 1.00 0.00 H new ATOM 0 HH11 ARG A 27 12.246 -3.953 -0.349 1.00 0.00 H new ATOM 0 HH12 ARG A 27 13.940 -3.873 0.146 1.00 0.00 H new ATOM 0 HH21 ARG A 27 15.198 -4.206 -3.131 1.00 0.00 H new ATOM 0 HH22 ARG A 27 15.605 -4.016 -1.422 1.00 0.00 H new ATOM 383 N CYS A 28 6.261 -5.138 -3.969 1.00 0.00 N ATOM 384 CA CYS A 28 4.894 -5.262 -3.479 1.00 0.00 C ATOM 385 C CYS A 28 4.566 -4.143 -2.494 1.00 0.00 C ATOM 386 O CYS A 28 5.450 -3.620 -1.815 1.00 0.00 O ATOM 387 CB CYS A 28 4.690 -6.622 -2.810 1.00 0.00 C ATOM 388 SG CYS A 28 2.948 -7.030 -2.468 1.00 0.00 S ATOM 0 H CYS A 28 6.807 -5.998 -3.916 1.00 0.00 H new ATOM 0 HA CYS A 28 4.220 -5.181 -4.332 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.114 -7.396 -3.449 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.247 -6.641 -1.873 1.00 0.00 H new ATOM 0 HG CYS A 28 2.743 -8.292 -2.705 1.00 0.00 H new ATOM 393 N PHE A 29 3.289 -3.782 -2.420 1.00 0.00 N ATOM 394 CA PHE A 29 2.844 -2.726 -1.518 1.00 0.00 C ATOM 395 C PHE A 29 2.222 -3.315 -0.256 1.00 0.00 C ATOM 396 O PHE A 29 1.716 -2.587 0.597 1.00 0.00 O ATOM 397 CB PHE A 29 1.835 -1.817 -2.222 1.00 0.00 C ATOM 398 CG PHE A 29 0.636 -1.487 -1.379 1.00 0.00 C ATOM 399 CD1 PHE A 29 -0.282 -2.468 -1.041 1.00 0.00 C ATOM 400 CD2 PHE A 29 0.427 -0.194 -0.926 1.00 0.00 C ATOM 401 CE1 PHE A 29 -1.385 -2.167 -0.266 1.00 0.00 C ATOM 402 CE2 PHE A 29 -0.674 0.112 -0.149 1.00 0.00 C ATOM 403 CZ PHE A 29 -1.582 -0.875 0.180 1.00 0.00 C ATOM 0 H PHE A 29 2.544 -4.205 -2.974 1.00 0.00 H new ATOM 0 HA PHE A 29 3.715 -2.137 -1.231 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.332 -0.891 -2.511 1.00 0.00 H new ATOM 0 HB3 PHE A 29 1.502 -2.300 -3.141 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.133 -3.480 -1.388 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.132 0.583 -1.183 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.093 -2.941 -0.009 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.824 1.123 0.201 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.444 -0.637 0.785 1.00 0.00 H new ATOM 413 N MET A 30 2.263 -4.639 -0.146 1.00 0.00 N ATOM 414 CA MET A 30 1.703 -5.326 1.012 1.00 0.00 C ATOM 415 C MET A 30 2.779 -6.122 1.744 1.00 0.00 C ATOM 416 O MET A 30 2.817 -6.149 2.975 1.00 0.00 O ATOM 417 CB MET A 30 0.569 -6.258 0.581 1.00 0.00 C ATOM 418 CG MET A 30 0.446 -7.505 1.440 1.00 0.00 C ATOM 419 SD MET A 30 -1.266 -8.022 1.673 1.00 0.00 S ATOM 420 CE MET A 30 -1.603 -7.353 3.300 1.00 0.00 C ATOM 0 H MET A 30 2.678 -5.257 -0.844 1.00 0.00 H new ATOM 0 HA MET A 30 1.306 -4.573 1.692 1.00 0.00 H new ATOM 0 HB2 MET A 30 -0.373 -5.710 0.614 1.00 0.00 H new ATOM 0 HB3 MET A 30 0.729 -6.555 -0.455 1.00 0.00 H new ATOM 0 HG2 MET A 30 1.007 -8.317 0.977 1.00 0.00 H new ATOM 0 HG3 MET A 30 0.900 -7.318 2.413 1.00 0.00 H new ATOM 0 HE1 MET A 30 -2.530 -7.779 3.683 1.00 0.00 H new ATOM 0 HE2 MET A 30 -0.783 -7.603 3.973 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.701 -6.269 3.235 1.00 0.00 H new ATOM 430 N CYS A 31 3.652 -6.770 0.980 1.00 0.00 N ATOM 431 CA CYS A 31 4.728 -7.568 1.556 1.00 0.00 C ATOM 432 C CYS A 31 6.087 -6.937 1.265 1.00 0.00 C ATOM 433 O CYS A 31 7.086 -7.266 1.906 1.00 0.00 O ATOM 434 CB CYS A 31 4.687 -8.994 1.003 1.00 0.00 C ATOM 435 SG CYS A 31 5.015 -9.107 -0.786 1.00 0.00 S ATOM 0 H CYS A 31 3.635 -6.758 -0.040 1.00 0.00 H new ATOM 0 HA CYS A 31 4.585 -7.601 2.636 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.420 -9.600 1.535 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.707 -9.425 1.210 1.00 0.00 H new ATOM 0 HG CYS A 31 4.012 -8.605 -1.444 1.00 0.00 H new ATOM 440 N ARG A 32 6.117 -6.030 0.295 1.00 0.00 N ATOM 441 CA ARG A 32 7.353 -5.354 -0.082 1.00 0.00 C ATOM 442 C ARG A 32 8.367 -6.347 -0.643 1.00 0.00 C ATOM 443 O ARG A 32 9.499 -6.431 -0.167 1.00 0.00 O ATOM 444 CB ARG A 32 7.949 -4.626 1.125 1.00 0.00 C ATOM 445 CG ARG A 32 6.995 -3.637 1.772 1.00 0.00 C ATOM 446 CD ARG A 32 6.237 -4.268 2.929 1.00 0.00 C ATOM 447 NE ARG A 32 5.715 -3.266 3.854 1.00 0.00 N ATOM 448 CZ ARG A 32 5.443 -3.515 5.130 1.00 0.00 C ATOM 449 NH1 ARG A 32 5.642 -4.726 5.630 1.00 0.00 N ATOM 450 NH2 ARG A 32 4.971 -2.550 5.909 1.00 0.00 N ATOM 0 H ARG A 32 5.299 -5.746 -0.245 1.00 0.00 H new ATOM 0 HA ARG A 32 7.117 -4.625 -0.858 1.00 0.00 H new ATOM 0 HB2 ARG A 32 8.254 -5.363 1.868 1.00 0.00 H new ATOM 0 HB3 ARG A 32 8.849 -4.097 0.811 1.00 0.00 H new ATOM 0 HG2 ARG A 32 7.554 -2.772 2.130 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.287 -3.273 1.028 1.00 0.00 H new ATOM 0 HD2 ARG A 32 5.413 -4.865 2.539 1.00 0.00 H new ATOM 0 HD3 ARG A 32 6.897 -4.948 3.467 1.00 0.00 H new ATOM 0 HE ARG A 32 5.550 -2.323 3.501 1.00 0.00 H new ATOM 0 HH11 ARG A 32 6.005 -5.470 5.035 1.00 0.00 H new ATOM 0 HH12 ARG A 32 5.432 -4.914 6.610 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.817 -1.616 5.528 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.762 -2.742 6.889 1.00 0.00 H new ATOM 464 N LYS A 33 7.952 -7.099 -1.657 1.00 0.00 N ATOM 465 CA LYS A 33 8.823 -8.086 -2.284 1.00 0.00 C ATOM 466 C LYS A 33 9.110 -7.715 -3.735 1.00 0.00 C ATOM 467 O LYS A 33 8.223 -7.258 -4.457 1.00 0.00 O ATOM 468 CB LYS A 33 8.183 -9.475 -2.218 1.00 0.00 C ATOM 469 CG LYS A 33 8.891 -10.511 -3.074 1.00 0.00 C ATOM 470 CD LYS A 33 7.985 -11.691 -3.385 1.00 0.00 C ATOM 471 CE LYS A 33 8.647 -12.664 -4.349 1.00 0.00 C ATOM 472 NZ LYS A 33 8.015 -14.011 -4.298 1.00 0.00 N ATOM 0 H LYS A 33 7.018 -7.044 -2.062 1.00 0.00 H new ATOM 0 HA LYS A 33 9.767 -8.101 -1.738 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.177 -9.814 -1.182 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.143 -9.402 -2.536 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.222 -10.050 -4.005 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.784 -10.863 -2.557 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.731 -12.209 -2.460 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.051 -11.330 -3.815 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.582 -12.271 -5.364 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.706 -12.750 -4.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.494 -14.645 -4.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 8.099 -14.398 -3.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.010 -13.933 -4.553 1.00 0.00 H new ATOM 486 N LYS A 34 10.353 -7.915 -4.158 1.00 0.00 N ATOM 487 CA LYS A 34 10.757 -7.604 -5.524 1.00 0.00 C ATOM 488 C LYS A 34 9.863 -8.320 -6.532 1.00 0.00 C ATOM 489 O LYS A 34 9.909 -9.543 -6.659 1.00 0.00 O ATOM 490 CB LYS A 34 12.217 -8.003 -5.749 1.00 0.00 C ATOM 491 CG LYS A 34 12.945 -7.113 -6.742 1.00 0.00 C ATOM 492 CD LYS A 34 12.663 -7.531 -8.176 1.00 0.00 C ATOM 493 CE LYS A 34 13.487 -8.745 -8.574 1.00 0.00 C ATOM 494 NZ LYS A 34 14.939 -8.426 -8.663 1.00 0.00 N ATOM 0 H LYS A 34 11.099 -8.292 -3.574 1.00 0.00 H new ATOM 0 HA LYS A 34 10.653 -6.529 -5.671 1.00 0.00 H new ATOM 0 HB2 LYS A 34 12.744 -7.975 -4.795 1.00 0.00 H new ATOM 0 HB3 LYS A 34 12.253 -9.033 -6.103 1.00 0.00 H new ATOM 0 HG2 LYS A 34 12.638 -6.077 -6.597 1.00 0.00 H new ATOM 0 HG3 LYS A 34 14.018 -7.157 -6.553 1.00 0.00 H new ATOM 0 HD2 LYS A 34 11.603 -7.757 -8.289 1.00 0.00 H new ATOM 0 HD3 LYS A 34 12.886 -6.702 -8.848 1.00 0.00 H new ATOM 0 HE2 LYS A 34 13.334 -9.542 -7.846 1.00 0.00 H new ATOM 0 HE3 LYS A 34 13.138 -9.121 -9.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 15.417 -9.143 -9.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 15.063 -7.489 -9.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 15.353 -8.422 -7.709 1.00 0.00 H new ATOM 508 N VAL A 35 9.050 -7.548 -7.247 1.00 0.00 N ATOM 509 CA VAL A 35 8.147 -8.108 -8.245 1.00 0.00 C ATOM 510 C VAL A 35 8.667 -7.861 -9.657 1.00 0.00 C ATOM 511 O VAL A 35 8.633 -8.749 -10.507 1.00 0.00 O ATOM 512 CB VAL A 35 6.732 -7.513 -8.120 1.00 0.00 C ATOM 513 CG1 VAL A 35 6.285 -7.500 -6.666 1.00 0.00 C ATOM 514 CG2 VAL A 35 6.690 -6.112 -8.711 1.00 0.00 C ATOM 0 H VAL A 35 8.999 -6.534 -7.153 1.00 0.00 H new ATOM 0 HA VAL A 35 8.099 -9.181 -8.061 1.00 0.00 H new ATOM 0 HB VAL A 35 6.041 -8.141 -8.682 1.00 0.00 H new ATOM 0 HG11 VAL A 35 5.283 -7.076 -6.597 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.275 -8.519 -6.279 1.00 0.00 H new ATOM 0 HG13 VAL A 35 6.976 -6.895 -6.078 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.683 -5.706 -8.614 1.00 0.00 H new ATOM 0 HG22 VAL A 35 7.392 -5.471 -8.178 1.00 0.00 H new ATOM 0 HG23 VAL A 35 6.965 -6.153 -9.765 1.00 0.00 H new ATOM 524 N GLY A 36 9.150 -6.645 -9.899 1.00 0.00 N ATOM 525 CA GLY A 36 9.671 -6.302 -11.210 1.00 0.00 C ATOM 526 C GLY A 36 8.661 -6.538 -12.315 1.00 0.00 C ATOM 527 O GLY A 36 7.753 -5.732 -12.519 1.00 0.00 O ATOM 0 H GLY A 36 9.190 -5.893 -9.211 1.00 0.00 H new ATOM 0 HA2 GLY A 36 9.972 -5.255 -11.215 1.00 0.00 H new ATOM 0 HA3 GLY A 36 10.566 -6.892 -11.408 1.00 0.00 H new ATOM 531 N LEU A 37 8.820 -7.645 -13.033 1.00 0.00 N ATOM 532 CA LEU A 37 7.916 -7.984 -14.126 1.00 0.00 C ATOM 533 C LEU A 37 6.678 -8.707 -13.604 1.00 0.00 C ATOM 534 O LEU A 37 5.592 -8.594 -14.174 1.00 0.00 O ATOM 535 CB LEU A 37 8.634 -8.858 -15.156 1.00 0.00 C ATOM 536 CG LEU A 37 9.798 -8.200 -15.898 1.00 0.00 C ATOM 537 CD1 LEU A 37 10.625 -9.247 -16.628 1.00 0.00 C ATOM 538 CD2 LEU A 37 9.285 -7.150 -16.872 1.00 0.00 C ATOM 0 H LEU A 37 9.566 -8.323 -12.878 1.00 0.00 H new ATOM 0 HA LEU A 37 7.599 -7.057 -14.603 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.008 -9.748 -14.650 1.00 0.00 H new ATOM 0 HB3 LEU A 37 7.903 -9.193 -15.892 1.00 0.00 H new ATOM 0 HG LEU A 37 10.437 -7.706 -15.166 1.00 0.00 H new ATOM 0 HD11 LEU A 37 11.449 -8.761 -17.150 1.00 0.00 H new ATOM 0 HD12 LEU A 37 11.023 -9.962 -15.909 1.00 0.00 H new ATOM 0 HD13 LEU A 37 9.996 -9.769 -17.349 1.00 0.00 H new ATOM 0 HD21 LEU A 37 10.127 -6.693 -17.391 1.00 0.00 H new ATOM 0 HD22 LEU A 37 8.623 -7.621 -17.599 1.00 0.00 H new ATOM 0 HD23 LEU A 37 8.736 -6.383 -16.325 1.00 0.00 H new ATOM 550 N THR A 38 6.848 -9.450 -12.514 1.00 0.00 N ATOM 551 CA THR A 38 5.746 -10.191 -11.914 1.00 0.00 C ATOM 552 C THR A 38 4.930 -9.303 -10.982 1.00 0.00 C ATOM 553 O THR A 38 4.385 -9.770 -9.983 1.00 0.00 O ATOM 554 CB THR A 38 6.253 -11.413 -11.126 1.00 0.00 C ATOM 555 OG1 THR A 38 7.093 -10.986 -10.048 1.00 0.00 O ATOM 556 CG2 THR A 38 7.026 -12.359 -12.033 1.00 0.00 C ATOM 0 H THR A 38 7.739 -9.554 -12.029 1.00 0.00 H new ATOM 0 HA THR A 38 5.113 -10.533 -12.733 1.00 0.00 H new ATOM 0 HB THR A 38 5.389 -11.943 -10.725 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.557 -10.161 -10.302 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.374 -13.215 -11.454 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.376 -12.705 -12.837 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.882 -11.836 -12.459 1.00 0.00 H new ATOM 564 N GLY A 39 4.848 -8.018 -11.317 1.00 0.00 N ATOM 565 CA GLY A 39 4.095 -7.085 -10.499 1.00 0.00 C ATOM 566 C GLY A 39 2.611 -7.115 -10.803 1.00 0.00 C ATOM 567 O GLY A 39 2.198 -7.555 -11.876 1.00 0.00 O ATOM 0 H GLY A 39 5.289 -7.607 -12.140 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.252 -7.321 -9.446 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.475 -6.076 -10.660 1.00 0.00 H new ATOM 571 N PHE A 40 1.805 -6.646 -9.856 1.00 0.00 N ATOM 572 CA PHE A 40 0.357 -6.624 -10.026 1.00 0.00 C ATOM 573 C PHE A 40 -0.216 -5.265 -9.633 1.00 0.00 C ATOM 574 O PHE A 40 -0.222 -4.899 -8.458 1.00 0.00 O ATOM 575 CB PHE A 40 -0.294 -7.726 -9.188 1.00 0.00 C ATOM 576 CG PHE A 40 -1.428 -8.420 -9.887 1.00 0.00 C ATOM 577 CD1 PHE A 40 -2.721 -7.930 -9.794 1.00 0.00 C ATOM 578 CD2 PHE A 40 -1.201 -9.562 -10.639 1.00 0.00 C ATOM 579 CE1 PHE A 40 -3.766 -8.568 -10.436 1.00 0.00 C ATOM 580 CE2 PHE A 40 -2.242 -10.204 -11.283 1.00 0.00 C ATOM 581 CZ PHE A 40 -3.526 -9.705 -11.182 1.00 0.00 C ATOM 0 H PHE A 40 2.130 -6.276 -8.963 1.00 0.00 H new ATOM 0 HA PHE A 40 0.138 -6.801 -11.079 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.463 -8.463 -8.921 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -0.661 -7.294 -8.257 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.914 -7.040 -9.214 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -0.199 -9.955 -10.723 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -4.770 -8.177 -10.354 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -2.052 -11.094 -11.864 1.00 0.00 H new ATOM 0 HZ PHE A 40 -4.341 -10.203 -11.686 1.00 0.00 H new ATOM 591 N ASP A 41 -0.695 -4.522 -10.625 1.00 0.00 N ATOM 592 CA ASP A 41 -1.270 -3.204 -10.384 1.00 0.00 C ATOM 593 C ASP A 41 -2.765 -3.308 -10.099 1.00 0.00 C ATOM 594 O ASP A 41 -3.550 -3.681 -10.972 1.00 0.00 O ATOM 595 CB ASP A 41 -1.030 -2.292 -11.588 1.00 0.00 C ATOM 596 CG ASP A 41 -1.290 -2.992 -12.907 1.00 0.00 C ATOM 597 OD1 ASP A 41 -2.295 -3.727 -12.999 1.00 0.00 O ATOM 598 OD2 ASP A 41 -0.488 -2.806 -13.846 1.00 0.00 O ATOM 0 H ASP A 41 -0.696 -4.810 -11.603 1.00 0.00 H new ATOM 0 HA ASP A 41 -0.780 -2.775 -9.510 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.675 -1.417 -11.511 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -0.001 -1.932 -11.568 1.00 0.00 H new ATOM 603 N CYS A 42 -3.153 -2.976 -8.872 1.00 0.00 N ATOM 604 CA CYS A 42 -4.553 -3.033 -8.470 1.00 0.00 C ATOM 605 C CYS A 42 -5.272 -1.733 -8.819 1.00 0.00 C ATOM 606 O CYS A 42 -4.638 -0.725 -9.131 1.00 0.00 O ATOM 607 CB CYS A 42 -4.664 -3.303 -6.968 1.00 0.00 C ATOM 608 SG CYS A 42 -6.352 -3.694 -6.406 1.00 0.00 S ATOM 0 H CYS A 42 -2.516 -2.664 -8.138 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.029 -3.849 -9.015 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -4.005 -4.132 -6.709 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -4.305 -2.429 -6.425 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.368 -4.879 -5.871 1.00 0.00 H new ATOM 613 N ARG A 43 -6.600 -1.765 -8.765 1.00 0.00 N ATOM 614 CA ARG A 43 -7.405 -0.590 -9.076 1.00 0.00 C ATOM 615 C ARG A 43 -7.183 0.511 -8.043 1.00 0.00 C ATOM 616 O ARG A 43 -7.227 1.698 -8.366 1.00 0.00 O ATOM 617 CB ARG A 43 -8.888 -0.962 -9.129 1.00 0.00 C ATOM 618 CG ARG A 43 -9.185 -2.158 -10.019 1.00 0.00 C ATOM 619 CD ARG A 43 -9.197 -1.769 -11.489 1.00 0.00 C ATOM 620 NE ARG A 43 -7.870 -1.864 -12.091 1.00 0.00 N ATOM 621 CZ ARG A 43 -7.652 -1.819 -13.401 1.00 0.00 C ATOM 622 NH1 ARG A 43 -8.669 -1.680 -14.240 1.00 0.00 N ATOM 623 NH2 ARG A 43 -6.415 -1.912 -13.872 1.00 0.00 N ATOM 0 H ARG A 43 -7.141 -2.591 -8.509 1.00 0.00 H new ATOM 0 HA ARG A 43 -7.095 -0.216 -10.052 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -9.236 -1.176 -8.119 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -9.457 -0.104 -9.487 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -8.436 -2.932 -9.852 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -10.150 -2.585 -9.747 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -9.888 -2.416 -12.030 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -9.569 -0.750 -11.591 1.00 0.00 H new ATOM 0 HE ARG A 43 -7.066 -1.971 -11.472 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -9.621 -1.607 -13.880 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -8.500 -1.646 -15.245 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -5.631 -2.018 -13.228 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -6.248 -1.877 -14.878 1.00 0.00 H new ATOM 637 N CYS A 44 -6.944 0.109 -6.799 1.00 0.00 N ATOM 638 CA CYS A 44 -6.715 1.060 -5.718 1.00 0.00 C ATOM 639 C CYS A 44 -5.472 1.903 -5.989 1.00 0.00 C ATOM 640 O CYS A 44 -5.195 2.866 -5.275 1.00 0.00 O ATOM 641 CB CYS A 44 -6.564 0.322 -4.386 1.00 0.00 C ATOM 642 SG CYS A 44 -5.153 -0.828 -4.328 1.00 0.00 S ATOM 0 H CYS A 44 -6.904 -0.870 -6.515 1.00 0.00 H new ATOM 0 HA CYS A 44 -7.577 1.724 -5.663 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -6.454 1.055 -3.587 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -7.480 -0.233 -4.185 1.00 0.00 H new ATOM 0 HG CYS A 44 -5.485 -1.951 -4.892 1.00 0.00 H new ATOM 647 N GLY A 45 -4.727 1.533 -7.026 1.00 0.00 N ATOM 648 CA GLY A 45 -3.523 2.265 -7.373 1.00 0.00 C ATOM 649 C GLY A 45 -2.317 1.807 -6.579 1.00 0.00 C ATOM 650 O GLY A 45 -1.526 2.625 -6.112 1.00 0.00 O ATOM 0 H GLY A 45 -4.936 0.739 -7.632 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -3.321 2.143 -8.437 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.686 3.329 -7.200 1.00 0.00 H new ATOM 654 N ASN A 46 -2.176 0.494 -6.423 1.00 0.00 N ATOM 655 CA ASN A 46 -1.058 -0.071 -5.677 1.00 0.00 C ATOM 656 C ASN A 46 -0.398 -1.202 -6.460 1.00 0.00 C ATOM 657 O ASN A 46 -0.928 -1.664 -7.472 1.00 0.00 O ATOM 658 CB ASN A 46 -1.534 -0.588 -4.318 1.00 0.00 C ATOM 659 CG ASN A 46 -1.470 0.477 -3.240 1.00 0.00 C ATOM 660 OD1 ASN A 46 -0.484 1.206 -3.129 1.00 0.00 O ATOM 661 ND2 ASN A 46 -2.525 0.572 -2.439 1.00 0.00 N ATOM 0 H ASN A 46 -2.822 -0.198 -6.803 1.00 0.00 H new ATOM 0 HA ASN A 46 -0.322 0.718 -5.521 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -2.559 -0.949 -4.408 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -0.921 -1.439 -4.021 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -2.540 1.270 -1.695 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -3.321 -0.053 -2.567 1.00 0.00 H new ATOM 668 N LEU A 47 0.762 -1.644 -5.986 1.00 0.00 N ATOM 669 CA LEU A 47 1.495 -2.722 -6.641 1.00 0.00 C ATOM 670 C LEU A 47 1.570 -3.953 -5.745 1.00 0.00 C ATOM 671 O LEU A 47 1.847 -3.848 -4.550 1.00 0.00 O ATOM 672 CB LEU A 47 2.906 -2.257 -7.006 1.00 0.00 C ATOM 673 CG LEU A 47 3.912 -3.360 -7.339 1.00 0.00 C ATOM 674 CD1 LEU A 47 3.544 -4.040 -8.648 1.00 0.00 C ATOM 675 CD2 LEU A 47 5.322 -2.793 -7.408 1.00 0.00 C ATOM 0 H LEU A 47 1.215 -1.273 -5.151 1.00 0.00 H new ATOM 0 HA LEU A 47 0.960 -2.991 -7.552 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.836 -1.587 -7.863 1.00 0.00 H new ATOM 0 HB3 LEU A 47 3.300 -1.672 -6.175 1.00 0.00 H new ATOM 0 HG LEU A 47 3.881 -4.106 -6.545 1.00 0.00 H new ATOM 0 HD11 LEU A 47 4.271 -4.822 -8.869 1.00 0.00 H new ATOM 0 HD12 LEU A 47 2.551 -4.481 -8.562 1.00 0.00 H new ATOM 0 HD13 LEU A 47 3.546 -3.305 -9.453 1.00 0.00 H new ATOM 0 HD21 LEU A 47 6.024 -3.592 -7.646 1.00 0.00 H new ATOM 0 HD22 LEU A 47 5.369 -2.027 -8.182 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.585 -2.353 -6.446 1.00 0.00 H new ATOM 687 N PHE A 48 1.322 -5.121 -6.330 1.00 0.00 N ATOM 688 CA PHE A 48 1.362 -6.373 -5.584 1.00 0.00 C ATOM 689 C PHE A 48 2.149 -7.435 -6.346 1.00 0.00 C ATOM 690 O PHE A 48 2.208 -7.417 -7.576 1.00 0.00 O ATOM 691 CB PHE A 48 -0.058 -6.873 -5.309 1.00 0.00 C ATOM 692 CG PHE A 48 -0.920 -5.870 -4.598 1.00 0.00 C ATOM 693 CD1 PHE A 48 -1.657 -4.939 -5.312 1.00 0.00 C ATOM 694 CD2 PHE A 48 -0.993 -5.858 -3.214 1.00 0.00 C ATOM 695 CE1 PHE A 48 -2.450 -4.015 -4.660 1.00 0.00 C ATOM 696 CE2 PHE A 48 -1.785 -4.935 -2.556 1.00 0.00 C ATOM 697 CZ PHE A 48 -2.515 -4.013 -3.280 1.00 0.00 C ATOM 0 H PHE A 48 1.091 -5.226 -7.318 1.00 0.00 H new ATOM 0 HA PHE A 48 1.864 -6.186 -4.635 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -0.530 -7.140 -6.255 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -0.005 -7.783 -4.711 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -1.611 -4.936 -6.391 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.425 -6.578 -2.643 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -3.019 -3.294 -5.229 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -1.833 -4.935 -1.477 1.00 0.00 H new ATOM 0 HZ PHE A 48 -3.135 -3.292 -2.768 1.00 0.00 H new ATOM 707 N CYS A 49 2.752 -8.360 -5.608 1.00 0.00 N ATOM 708 CA CYS A 49 3.537 -9.430 -6.212 1.00 0.00 C ATOM 709 C CYS A 49 2.636 -10.576 -6.665 1.00 0.00 C ATOM 710 O CYS A 49 3.090 -11.707 -6.831 1.00 0.00 O ATOM 711 CB CYS A 49 4.580 -9.949 -5.219 1.00 0.00 C ATOM 712 SG CYS A 49 3.870 -10.730 -3.735 1.00 0.00 S ATOM 0 H CYS A 49 2.712 -8.390 -4.589 1.00 0.00 H new ATOM 0 HA CYS A 49 4.047 -9.024 -7.086 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.220 -10.671 -5.725 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.217 -9.120 -4.911 1.00 0.00 H new ATOM 0 HG CYS A 49 4.306 -10.120 -2.673 1.00 0.00 H new ATOM 717 N GLY A 50 1.357 -10.273 -6.863 1.00 0.00 N ATOM 718 CA GLY A 50 0.413 -11.287 -7.295 1.00 0.00 C ATOM 719 C GLY A 50 -0.081 -12.145 -6.148 1.00 0.00 C ATOM 720 O GLY A 50 -1.193 -12.674 -6.191 1.00 0.00 O ATOM 0 H GLY A 50 0.958 -9.344 -6.732 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -0.438 -10.805 -7.777 1.00 0.00 H new ATOM 0 HA3 GLY A 50 0.885 -11.923 -8.044 1.00 0.00 H new ATOM 724 N LEU A 51 0.747 -12.288 -5.119 1.00 0.00 N ATOM 725 CA LEU A 51 0.389 -13.091 -3.954 1.00 0.00 C ATOM 726 C LEU A 51 -0.636 -12.366 -3.087 1.00 0.00 C ATOM 727 O LEU A 51 -1.399 -12.995 -2.353 1.00 0.00 O ATOM 728 CB LEU A 51 1.636 -13.412 -3.129 1.00 0.00 C ATOM 729 CG LEU A 51 2.793 -14.064 -3.887 1.00 0.00 C ATOM 730 CD1 LEU A 51 4.125 -13.675 -3.265 1.00 0.00 C ATOM 731 CD2 LEU A 51 2.632 -15.577 -3.906 1.00 0.00 C ATOM 0 H LEU A 51 1.671 -11.859 -5.067 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.055 -14.022 -4.307 1.00 0.00 H new ATOM 0 HB2 LEU A 51 1.998 -12.487 -2.680 1.00 0.00 H new ATOM 0 HB3 LEU A 51 1.346 -14.072 -2.311 1.00 0.00 H new ATOM 0 HG LEU A 51 2.777 -13.704 -4.916 1.00 0.00 H new ATOM 0 HD11 LEU A 51 4.937 -14.148 -3.818 1.00 0.00 H new ATOM 0 HD12 LEU A 51 4.242 -12.592 -3.304 1.00 0.00 H new ATOM 0 HD13 LEU A 51 4.152 -14.005 -2.227 1.00 0.00 H new ATOM 0 HD21 LEU A 51 3.464 -16.025 -4.450 1.00 0.00 H new ATOM 0 HD22 LEU A 51 2.621 -15.955 -2.884 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.695 -15.837 -4.399 1.00 0.00 H new ATOM 743 N HIS A 52 -0.649 -11.040 -3.179 1.00 0.00 N ATOM 744 CA HIS A 52 -1.583 -10.230 -2.405 1.00 0.00 C ATOM 745 C HIS A 52 -2.494 -9.423 -3.325 1.00 0.00 C ATOM 746 O HIS A 52 -3.401 -8.729 -2.864 1.00 0.00 O ATOM 747 CB HIS A 52 -0.822 -9.290 -1.469 1.00 0.00 C ATOM 748 CG HIS A 52 0.036 -10.005 -0.471 1.00 0.00 C ATOM 749 ND1 HIS A 52 -0.280 -10.598 0.704 1.00 0.00 N flip ATOM 750 CD2 HIS A 52 1.396 -10.169 -0.627 1.00 0.00 C flip ATOM 751 CE1 HIS A 52 0.882 -11.106 1.230 1.00 0.00 C flip ATOM 752 NE2 HIS A 52 1.879 -10.834 0.407 1.00 0.00 N flip ATOM 0 H HIS A 52 -0.024 -10.504 -3.781 1.00 0.00 H new ATOM 0 HA HIS A 52 -2.201 -10.902 -1.809 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -0.196 -8.626 -2.065 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.537 -8.662 -0.938 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -1.209 -10.657 1.121 1.00 0.00 H new ATOM 0 HD2 HIS A 52 1.976 -9.810 -1.464 1.00 0.00 H new ATOM 0 HE1 HIS A 52 0.967 -11.641 2.164 1.00 0.00 H new ATOM 760 N ARG A 53 -2.246 -9.518 -4.627 1.00 0.00 N ATOM 761 CA ARG A 53 -3.042 -8.795 -5.611 1.00 0.00 C ATOM 762 C ARG A 53 -4.515 -8.776 -5.212 1.00 0.00 C ATOM 763 O ARG A 53 -5.156 -7.725 -5.214 1.00 0.00 O ATOM 764 CB ARG A 53 -2.886 -9.432 -6.993 1.00 0.00 C ATOM 765 CG ARG A 53 -3.417 -10.854 -7.072 1.00 0.00 C ATOM 766 CD ARG A 53 -3.034 -11.520 -8.384 1.00 0.00 C ATOM 767 NE ARG A 53 -3.900 -12.654 -8.696 1.00 0.00 N ATOM 768 CZ ARG A 53 -3.551 -13.643 -9.510 1.00 0.00 C ATOM 769 NH1 ARG A 53 -2.359 -13.639 -10.091 1.00 0.00 N ATOM 770 NH2 ARG A 53 -4.395 -14.640 -9.744 1.00 0.00 N ATOM 0 H ARG A 53 -1.500 -10.089 -5.025 1.00 0.00 H new ATOM 0 HA ARG A 53 -2.680 -7.768 -5.649 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -3.406 -8.818 -7.728 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -1.831 -9.431 -7.267 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -3.024 -11.437 -6.239 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -4.502 -10.844 -6.971 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -3.089 -10.789 -9.191 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -1.999 -11.858 -8.330 1.00 0.00 H new ATOM 0 HE ARG A 53 -4.824 -12.688 -8.265 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -1.707 -12.875 -9.913 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -2.094 -14.400 -10.716 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -5.312 -14.647 -9.298 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -4.126 -15.400 -10.370 1.00 0.00 H new ATOM 784 N TYR A 54 -5.044 -9.946 -4.870 1.00 0.00 N ATOM 785 CA TYR A 54 -6.441 -10.065 -4.471 1.00 0.00 C ATOM 786 C TYR A 54 -6.860 -8.887 -3.596 1.00 0.00 C ATOM 787 O TYR A 54 -6.036 -8.287 -2.906 1.00 0.00 O ATOM 788 CB TYR A 54 -6.669 -11.378 -3.720 1.00 0.00 C ATOM 789 CG TYR A 54 -6.162 -12.595 -4.462 1.00 0.00 C ATOM 790 CD1 TYR A 54 -4.817 -12.940 -4.433 1.00 0.00 C ATOM 791 CD2 TYR A 54 -7.029 -13.399 -5.191 1.00 0.00 C ATOM 792 CE1 TYR A 54 -4.350 -14.050 -5.109 1.00 0.00 C ATOM 793 CE2 TYR A 54 -6.571 -14.512 -5.869 1.00 0.00 C ATOM 794 CZ TYR A 54 -5.230 -14.833 -5.826 1.00 0.00 C ATOM 795 OH TYR A 54 -4.769 -15.940 -6.500 1.00 0.00 O ATOM 0 H TYR A 54 -4.526 -10.825 -4.861 1.00 0.00 H new ATOM 0 HA TYR A 54 -7.052 -10.060 -5.374 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -6.175 -11.322 -2.750 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -7.735 -11.497 -3.529 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -4.124 -12.330 -3.872 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -8.079 -13.150 -5.228 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -3.301 -14.304 -5.076 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -7.259 -15.127 -6.430 1.00 0.00 H new ATOM 0 HH TYR A 54 -5.517 -16.382 -6.953 1.00 0.00 H new ATOM 805 N SER A 55 -8.149 -8.562 -3.629 1.00 0.00 N ATOM 806 CA SER A 55 -8.679 -7.455 -2.842 1.00 0.00 C ATOM 807 C SER A 55 -8.845 -7.858 -1.380 1.00 0.00 C ATOM 808 O SER A 55 -8.749 -7.024 -0.480 1.00 0.00 O ATOM 809 CB SER A 55 -10.022 -6.994 -3.412 1.00 0.00 C ATOM 810 OG SER A 55 -10.796 -8.097 -3.850 1.00 0.00 O ATOM 0 H SER A 55 -8.845 -9.050 -4.193 1.00 0.00 H new ATOM 0 HA SER A 55 -7.968 -6.631 -2.895 1.00 0.00 H new ATOM 0 HB2 SER A 55 -10.572 -6.439 -2.652 1.00 0.00 H new ATOM 0 HB3 SER A 55 -9.852 -6.311 -4.245 1.00 0.00 H new ATOM 0 HG SER A 55 -11.650 -7.776 -4.208 1.00 0.00 H new ATOM 816 N ASP A 56 -9.095 -9.143 -1.152 1.00 0.00 N ATOM 817 CA ASP A 56 -9.274 -9.658 0.200 1.00 0.00 C ATOM 818 C ASP A 56 -7.963 -10.213 0.748 1.00 0.00 C ATOM 819 O ASP A 56 -7.957 -11.007 1.689 1.00 0.00 O ATOM 820 CB ASP A 56 -10.349 -10.746 0.216 1.00 0.00 C ATOM 821 CG ASP A 56 -11.747 -10.181 0.062 1.00 0.00 C ATOM 822 OD1 ASP A 56 -12.019 -9.105 0.635 1.00 0.00 O ATOM 823 OD2 ASP A 56 -12.570 -10.815 -0.632 1.00 0.00 O ATOM 0 H ASP A 56 -9.178 -9.846 -1.886 1.00 0.00 H new ATOM 0 HA ASP A 56 -9.593 -8.833 0.837 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -10.156 -11.455 -0.589 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -10.286 -11.301 1.152 1.00 0.00 H new ATOM 828 N LYS A 57 -6.853 -9.791 0.152 1.00 0.00 N ATOM 829 CA LYS A 57 -5.534 -10.244 0.580 1.00 0.00 C ATOM 830 C LYS A 57 -4.706 -9.081 1.116 1.00 0.00 C ATOM 831 O LYS A 57 -3.858 -9.261 1.990 1.00 0.00 O ATOM 832 CB LYS A 57 -4.800 -10.913 -0.585 1.00 0.00 C ATOM 833 CG LYS A 57 -5.236 -12.346 -0.835 1.00 0.00 C ATOM 834 CD LYS A 57 -4.833 -13.260 0.310 1.00 0.00 C ATOM 835 CE LYS A 57 -5.246 -14.700 0.046 1.00 0.00 C ATOM 836 NZ LYS A 57 -6.726 -14.849 -0.023 1.00 0.00 N ATOM 0 H LYS A 57 -6.840 -9.136 -0.629 1.00 0.00 H new ATOM 0 HA LYS A 57 -5.669 -10.970 1.382 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.964 -10.329 -1.490 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -3.729 -10.897 -0.385 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -6.318 -12.380 -0.966 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.791 -12.706 -1.763 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -3.754 -13.211 0.454 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -5.294 -12.912 1.234 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -4.803 -15.039 -0.890 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -4.853 -15.341 0.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -6.974 -15.859 -0.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -7.161 -14.381 0.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -7.079 -14.411 -0.898 1.00 0.00 H new ATOM 850 N HIS A 58 -4.958 -7.887 0.587 1.00 0.00 N ATOM 851 CA HIS A 58 -4.237 -6.694 1.015 1.00 0.00 C ATOM 852 C HIS A 58 -5.203 -5.627 1.520 1.00 0.00 C ATOM 853 O HIS A 58 -4.854 -4.451 1.607 1.00 0.00 O ATOM 854 CB HIS A 58 -3.402 -6.137 -0.138 1.00 0.00 C ATOM 855 CG HIS A 58 -4.224 -5.550 -1.244 1.00 0.00 C ATOM 856 ND1 HIS A 58 -4.233 -6.058 -2.526 1.00 0.00 N ATOM 857 CD2 HIS A 58 -5.068 -4.492 -1.254 1.00 0.00 C ATOM 858 CE1 HIS A 58 -5.047 -5.337 -3.277 1.00 0.00 C ATOM 859 NE2 HIS A 58 -5.567 -4.381 -2.529 1.00 0.00 N ATOM 0 H HIS A 58 -5.656 -7.721 -0.138 1.00 0.00 H new ATOM 0 HA HIS A 58 -3.573 -6.974 1.833 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.729 -5.372 0.248 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -2.779 -6.935 -0.543 1.00 0.00 H new ATOM 0 HD1 HIS A 58 -3.695 -6.864 -2.845 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -5.305 -3.854 -0.416 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -5.252 -5.502 -4.324 1.00 0.00 H new ATOM 867 N ASN A 59 -6.420 -6.047 1.853 1.00 0.00 N ATOM 868 CA ASN A 59 -7.437 -5.127 2.348 1.00 0.00 C ATOM 869 C ASN A 59 -7.646 -3.970 1.375 1.00 0.00 C ATOM 870 O ASN A 59 -7.573 -2.802 1.757 1.00 0.00 O ATOM 871 CB ASN A 59 -7.039 -4.586 3.723 1.00 0.00 C ATOM 872 CG ASN A 59 -6.394 -5.644 4.596 1.00 0.00 C ATOM 873 OD1 ASN A 59 -5.079 -5.788 4.479 1.00 0.00 O flip ATOM 874 ND2 ASN A 59 -7.070 -6.325 5.368 1.00 0.00 N flip ATOM 0 H ASN A 59 -6.725 -7.018 1.789 1.00 0.00 H new ATOM 0 HA ASN A 59 -8.374 -5.676 2.438 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -6.348 -3.753 3.596 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -7.923 -4.193 4.226 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -8.078 -6.181 5.426 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -6.622 -7.033 5.949 1.00 0.00 H new ATOM 881 N CYS A 60 -7.905 -4.304 0.115 1.00 0.00 N ATOM 882 CA CYS A 60 -8.125 -3.295 -0.914 1.00 0.00 C ATOM 883 C CYS A 60 -9.196 -2.299 -0.480 1.00 0.00 C ATOM 884 O CYS A 60 -10.359 -2.649 -0.278 1.00 0.00 O ATOM 885 CB CYS A 60 -8.534 -3.960 -2.230 1.00 0.00 C ATOM 886 SG CYS A 60 -8.553 -2.830 -3.659 1.00 0.00 S ATOM 0 H CYS A 60 -7.968 -5.266 -0.218 1.00 0.00 H new ATOM 0 HA CYS A 60 -7.191 -2.754 -1.063 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -7.848 -4.781 -2.439 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -9.526 -4.396 -2.112 1.00 0.00 H new ATOM 0 HG CYS A 60 -7.721 -3.258 -4.561 1.00 0.00 H new ATOM 891 N PRO A 61 -8.796 -1.027 -0.332 1.00 0.00 N ATOM 892 CA PRO A 61 -9.706 0.046 0.078 1.00 0.00 C ATOM 893 C PRO A 61 -10.725 0.388 -1.004 1.00 0.00 C ATOM 894 O PRO A 61 -11.822 0.864 -0.709 1.00 0.00 O ATOM 895 CB PRO A 61 -8.769 1.231 0.325 1.00 0.00 C ATOM 896 CG PRO A 61 -7.579 0.957 -0.529 1.00 0.00 C ATOM 897 CD PRO A 61 -7.425 -0.539 -0.556 1.00 0.00 C ATOM 0 HA PRO A 61 -10.300 -0.234 0.948 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -9.243 2.174 0.053 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -8.493 1.305 1.377 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.721 1.353 -1.535 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -6.688 1.434 -0.121 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -7.026 -0.885 -1.510 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.743 -0.887 0.220 1.00 0.00 H new ATOM 905 N TYR A 62 -10.356 0.143 -2.256 1.00 0.00 N ATOM 906 CA TYR A 62 -11.237 0.427 -3.382 1.00 0.00 C ATOM 907 C TYR A 62 -12.641 -0.110 -3.124 1.00 0.00 C ATOM 908 O TYR A 62 -12.903 -0.726 -2.090 1.00 0.00 O ATOM 909 CB TYR A 62 -10.672 -0.185 -4.665 1.00 0.00 C ATOM 910 CG TYR A 62 -10.705 0.755 -5.849 1.00 0.00 C ATOM 911 CD1 TYR A 62 -10.077 1.994 -5.795 1.00 0.00 C ATOM 912 CD2 TYR A 62 -11.364 0.406 -7.021 1.00 0.00 C ATOM 913 CE1 TYR A 62 -10.104 2.856 -6.874 1.00 0.00 C ATOM 914 CE2 TYR A 62 -11.395 1.261 -8.106 1.00 0.00 C ATOM 915 CZ TYR A 62 -10.765 2.485 -8.027 1.00 0.00 C ATOM 916 OH TYR A 62 -10.795 3.340 -9.105 1.00 0.00 O ATOM 0 H TYR A 62 -9.452 -0.252 -2.517 1.00 0.00 H new ATOM 0 HA TYR A 62 -11.298 1.509 -3.500 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -9.643 -0.496 -4.487 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -11.238 -1.084 -4.909 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -9.559 2.288 -4.894 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -11.861 -0.551 -7.085 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -9.611 3.815 -6.816 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -11.910 0.972 -9.011 1.00 0.00 H new ATOM 0 HH TYR A 62 -11.300 2.927 -9.836 1.00 0.00 H new ATOM 926 N ASP A 63 -13.541 0.126 -4.072 1.00 0.00 N ATOM 927 CA ASP A 63 -14.919 -0.335 -3.950 1.00 0.00 C ATOM 928 C ASP A 63 -15.325 -1.163 -5.166 1.00 0.00 C ATOM 929 O ASP A 63 -16.302 -1.911 -5.122 1.00 0.00 O ATOM 930 CB ASP A 63 -15.866 0.856 -3.790 1.00 0.00 C ATOM 931 CG ASP A 63 -16.388 1.364 -5.120 1.00 0.00 C ATOM 932 OD1 ASP A 63 -15.560 1.672 -6.003 1.00 0.00 O ATOM 933 OD2 ASP A 63 -17.623 1.454 -5.278 1.00 0.00 O ATOM 0 H ASP A 63 -13.341 0.634 -4.934 1.00 0.00 H new ATOM 0 HA ASP A 63 -14.988 -0.966 -3.064 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -16.707 0.566 -3.160 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -15.346 1.663 -3.275 1.00 0.00 H new