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= -1.05 USER MOD Set 1.3: A 46 ASN : amide:sc= -4.07 K(o=-17,f=-18) USER MOD Set 1.4: A 58 HIS : no HE2:sc= -13.8! C(o=-17!,f=-25!) USER MOD Set 1.5: A 60 CYS SG : rot 126:sc= 0.292 USER MOD Set 2.1: A 28 CYS SG : rot 150:sc= 0.114! USER MOD Set 2.2: A 31 CYS SG : rot -61:sc= 0.0424 USER MOD Set 2.3: A 33 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.382) USER MOD Set 2.4: A 49 CYS SG : rot -125:sc= -1.2 USER MOD Set 2.5: A 52 HIS : no HD1:sc= -1.23 X(o=-2.3,f=-2.3) USER MOD Single : A 30 MET CE :methyl 172:sc= -0.536 (180deg=-0.78) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot -30:sc= 1.21 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= 0.0252 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 ASN : amide:sc= -1.08 K(o=-1.1,f=-0.0053) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 359 N ARG A 27 8.366 -3.043 -6.149 1.00 0.00 N ATOM 360 CA ARG A 27 8.230 -3.923 -4.994 1.00 0.00 C ATOM 361 C ARG A 27 6.797 -3.915 -4.470 1.00 0.00 C ATOM 362 O ARG A 27 6.134 -2.877 -4.459 1.00 0.00 O ATOM 363 CB ARG A 27 9.192 -3.494 -3.885 1.00 0.00 C ATOM 364 CG ARG A 27 10.554 -4.164 -3.968 1.00 0.00 C ATOM 365 CD ARG A 27 11.312 -4.051 -2.654 1.00 0.00 C ATOM 366 NE ARG A 27 12.758 -4.013 -2.857 1.00 0.00 N ATOM 367 CZ ARG A 27 13.640 -4.373 -1.931 1.00 0.00 C ATOM 368 NH1 ARG A 27 13.225 -4.795 -0.745 1.00 0.00 N ATOM 369 NH2 ARG A 27 14.939 -4.311 -2.192 1.00 0.00 N ATOM 0 HA ARG A 27 8.477 -4.937 -5.309 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.325 -2.413 -3.929 1.00 0.00 H new ATOM 0 HB3 ARG A 27 8.743 -3.721 -2.918 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.428 -5.215 -4.227 1.00 0.00 H new ATOM 0 HG3 ARG A 27 11.138 -3.706 -4.767 1.00 0.00 H new ATOM 0 HD2 ARG A 27 10.996 -3.149 -2.130 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.058 -4.897 -2.015 1.00 0.00 H new ATOM 0 HE ARG A 27 13.110 -3.693 -3.759 1.00 0.00 H new ATOM 0 HH11 ARG A 27 12.227 -4.844 -0.542 1.00 0.00 H new ATOM 0 HH12 ARG A 27 13.904 -5.071 -0.036 1.00 0.00 H new ATOM 0 HH21 ARG A 27 15.261 -3.987 -3.104 1.00 0.00 H new ATOM 0 HH22 ARG A 27 15.616 -4.587 -1.481 1.00 0.00 H new ATOM 383 N CYS A 28 6.324 -5.079 -4.038 1.00 0.00 N ATOM 384 CA CYS A 28 4.970 -5.208 -3.514 1.00 0.00 C ATOM 385 C CYS A 28 4.658 -4.083 -2.531 1.00 0.00 C ATOM 386 O CYS A 28 5.551 -3.566 -1.858 1.00 0.00 O ATOM 387 CB CYS A 28 4.793 -6.563 -2.827 1.00 0.00 C ATOM 388 SG CYS A 28 3.062 -6.985 -2.449 1.00 0.00 S ATOM 0 H CYS A 28 6.859 -5.947 -4.041 1.00 0.00 H new ATOM 0 HA CYS A 28 4.275 -5.139 -4.351 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.214 -7.340 -3.466 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.367 -6.566 -1.900 1.00 0.00 H new ATOM 0 HG CYS A 28 2.912 -8.276 -2.484 1.00 0.00 H new ATOM 393 N PHE A 29 3.385 -3.709 -2.453 1.00 0.00 N ATOM 394 CA PHE A 29 2.955 -2.645 -1.553 1.00 0.00 C ATOM 395 C PHE A 29 2.338 -3.223 -0.283 1.00 0.00 C ATOM 396 O PHE A 29 1.860 -2.486 0.579 1.00 0.00 O ATOM 397 CB PHE A 29 1.946 -1.732 -2.253 1.00 0.00 C ATOM 398 CG PHE A 29 0.764 -1.378 -1.398 1.00 0.00 C ATOM 399 CD1 PHE A 29 -0.138 -2.352 -1.000 1.00 0.00 C ATOM 400 CD2 PHE A 29 0.553 -0.070 -0.992 1.00 0.00 C ATOM 401 CE1 PHE A 29 -1.227 -2.029 -0.213 1.00 0.00 C ATOM 402 CE2 PHE A 29 -0.534 0.259 -0.204 1.00 0.00 C ATOM 403 CZ PHE A 29 -1.426 -0.721 0.185 1.00 0.00 C ATOM 0 H PHE A 29 2.634 -4.127 -3.002 1.00 0.00 H new ATOM 0 HA PHE A 29 3.833 -2.061 -1.277 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.450 -0.815 -2.560 1.00 0.00 H new ATOM 0 HB3 PHE A 29 1.594 -2.222 -3.161 1.00 0.00 H new ATOM 0 HD1 PHE A 29 0.012 -3.376 -1.309 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.246 0.701 -1.295 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -1.922 -2.798 0.091 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.686 1.282 0.107 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.277 -0.466 0.799 1.00 0.00 H new ATOM 413 N MET A 30 2.352 -4.548 -0.175 1.00 0.00 N ATOM 414 CA MET A 30 1.795 -5.226 0.989 1.00 0.00 C ATOM 415 C MET A 30 2.885 -5.956 1.767 1.00 0.00 C ATOM 416 O MET A 30 2.962 -5.854 2.992 1.00 0.00 O ATOM 417 CB MET A 30 0.710 -6.215 0.559 1.00 0.00 C ATOM 418 CG MET A 30 0.488 -7.343 1.553 1.00 0.00 C ATOM 419 SD MET A 30 0.297 -6.751 3.246 1.00 0.00 S ATOM 420 CE MET A 30 -1.478 -6.873 3.449 1.00 0.00 C ATOM 0 H MET A 30 2.743 -5.173 -0.880 1.00 0.00 H new ATOM 0 HA MET A 30 1.352 -4.472 1.640 1.00 0.00 H new ATOM 0 HB2 MET A 30 -0.227 -5.676 0.419 1.00 0.00 H new ATOM 0 HB3 MET A 30 0.980 -6.641 -0.407 1.00 0.00 H new ATOM 0 HG2 MET A 30 -0.401 -7.905 1.266 1.00 0.00 H new ATOM 0 HG3 MET A 30 1.330 -8.034 1.507 1.00 0.00 H new ATOM 0 HE1 MET A 30 -1.740 -6.678 4.489 1.00 0.00 H new ATOM 0 HE2 MET A 30 -1.969 -6.141 2.808 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.808 -7.875 3.174 1.00 0.00 H new ATOM 430 N CYS A 31 3.727 -6.691 1.049 1.00 0.00 N ATOM 431 CA CYS A 31 4.813 -7.439 1.671 1.00 0.00 C ATOM 432 C CYS A 31 6.160 -6.780 1.387 1.00 0.00 C ATOM 433 O CYS A 31 7.150 -7.048 2.068 1.00 0.00 O ATOM 434 CB CYS A 31 4.823 -8.882 1.164 1.00 0.00 C ATOM 435 SG CYS A 31 5.181 -9.043 -0.615 1.00 0.00 S ATOM 0 H CYS A 31 3.678 -6.785 0.034 1.00 0.00 H new ATOM 0 HA CYS A 31 4.648 -7.441 2.748 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.566 -9.448 1.726 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.854 -9.335 1.371 1.00 0.00 H new ATOM 0 HG CYS A 31 4.266 -8.424 -1.300 1.00 0.00 H new ATOM 440 N ARG A 32 6.188 -5.916 0.378 1.00 0.00 N ATOM 441 CA ARG A 32 7.413 -5.219 0.003 1.00 0.00 C ATOM 442 C ARG A 32 8.449 -6.196 -0.543 1.00 0.00 C ATOM 443 O ARG A 32 9.584 -6.246 -0.066 1.00 0.00 O ATOM 444 CB ARG A 32 7.987 -4.469 1.206 1.00 0.00 C ATOM 445 CG ARG A 32 7.029 -3.451 1.803 1.00 0.00 C ATOM 446 CD ARG A 32 6.135 -4.080 2.860 1.00 0.00 C ATOM 447 NE ARG A 32 5.560 -3.080 3.757 1.00 0.00 N ATOM 448 CZ ARG A 32 4.877 -3.384 4.855 1.00 0.00 C ATOM 449 NH1 ARG A 32 4.685 -4.652 5.191 1.00 0.00 N ATOM 450 NH2 ARG A 32 4.385 -2.418 5.620 1.00 0.00 N ATOM 0 H ARG A 32 5.377 -5.682 -0.195 1.00 0.00 H new ATOM 0 HA ARG A 32 7.168 -4.502 -0.780 1.00 0.00 H new ATOM 0 HB2 ARG A 32 8.263 -5.190 1.975 1.00 0.00 H new ATOM 0 HB3 ARG A 32 8.902 -3.960 0.903 1.00 0.00 H new ATOM 0 HG2 ARG A 32 7.596 -2.632 2.245 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.413 -3.022 1.012 1.00 0.00 H new ATOM 0 HD2 ARG A 32 5.333 -4.634 2.373 1.00 0.00 H new ATOM 0 HD3 ARG A 32 6.712 -4.799 3.441 1.00 0.00 H new ATOM 0 HE ARG A 32 5.690 -2.095 3.527 1.00 0.00 H new ATOM 0 HH11 ARG A 32 5.062 -5.397 4.606 1.00 0.00 H new ATOM 0 HH12 ARG A 32 4.160 -4.882 6.035 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.531 -1.441 5.365 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.861 -2.652 6.463 1.00 0.00 H new ATOM 464 N LYS A 33 8.052 -6.973 -1.545 1.00 0.00 N ATOM 465 CA LYS A 33 8.946 -7.950 -2.157 1.00 0.00 C ATOM 466 C LYS A 33 9.257 -7.572 -3.601 1.00 0.00 C ATOM 467 O LYS A 33 8.449 -6.932 -4.275 1.00 0.00 O ATOM 468 CB LYS A 33 8.320 -9.346 -2.107 1.00 0.00 C ATOM 469 CG LYS A 33 8.938 -10.324 -3.090 1.00 0.00 C ATOM 470 CD LYS A 33 8.030 -11.518 -3.334 1.00 0.00 C ATOM 471 CE LYS A 33 8.324 -12.650 -2.360 1.00 0.00 C ATOM 472 NZ LYS A 33 7.623 -12.459 -1.061 1.00 0.00 N ATOM 0 H LYS A 33 7.117 -6.945 -1.951 1.00 0.00 H new ATOM 0 HA LYS A 33 9.879 -7.956 -1.593 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.422 -9.745 -1.098 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.252 -9.264 -2.311 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.135 -9.817 -4.034 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.899 -10.668 -2.707 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.989 -11.211 -3.234 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.161 -11.873 -4.356 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.018 -13.598 -2.802 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.399 -12.711 -2.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 7.546 -13.373 -0.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 8.161 -11.793 -0.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.671 -12.077 -1.233 1.00 0.00 H new ATOM 486 N LYS A 34 10.433 -7.973 -4.073 1.00 0.00 N ATOM 487 CA LYS A 34 10.850 -7.679 -5.439 1.00 0.00 C ATOM 488 C LYS A 34 9.961 -8.400 -6.446 1.00 0.00 C ATOM 489 O LYS A 34 10.054 -9.617 -6.612 1.00 0.00 O ATOM 490 CB LYS A 34 12.310 -8.087 -5.646 1.00 0.00 C ATOM 491 CG LYS A 34 12.775 -7.973 -7.088 1.00 0.00 C ATOM 492 CD LYS A 34 13.236 -6.562 -7.414 1.00 0.00 C ATOM 493 CE LYS A 34 14.590 -6.260 -6.790 1.00 0.00 C ATOM 494 NZ LYS A 34 15.008 -4.851 -7.028 1.00 0.00 N ATOM 0 H LYS A 34 11.114 -8.503 -3.529 1.00 0.00 H new ATOM 0 HA LYS A 34 10.753 -6.605 -5.600 1.00 0.00 H new ATOM 0 HB2 LYS A 34 12.945 -7.463 -5.018 1.00 0.00 H new ATOM 0 HB3 LYS A 34 12.442 -9.116 -5.311 1.00 0.00 H new ATOM 0 HG2 LYS A 34 13.591 -8.674 -7.265 1.00 0.00 H new ATOM 0 HG3 LYS A 34 11.962 -8.255 -7.757 1.00 0.00 H new ATOM 0 HD2 LYS A 34 13.297 -6.439 -8.495 1.00 0.00 H new ATOM 0 HD3 LYS A 34 12.499 -5.845 -7.052 1.00 0.00 H new ATOM 0 HE2 LYS A 34 14.546 -6.450 -5.718 1.00 0.00 H new ATOM 0 HE3 LYS A 34 15.339 -6.936 -7.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 15.935 -4.685 -6.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 15.075 -4.677 -8.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 14.306 -4.206 -6.612 1.00 0.00 H new ATOM 508 N VAL A 35 9.100 -7.643 -7.119 1.00 0.00 N ATOM 509 CA VAL A 35 8.197 -8.210 -8.112 1.00 0.00 C ATOM 510 C VAL A 35 8.687 -7.924 -9.527 1.00 0.00 C ATOM 511 O VAL A 35 8.534 -8.749 -10.427 1.00 0.00 O ATOM 512 CB VAL A 35 6.769 -7.655 -7.954 1.00 0.00 C ATOM 513 CG1 VAL A 35 6.298 -7.795 -6.514 1.00 0.00 C ATOM 514 CG2 VAL A 35 6.708 -6.203 -8.404 1.00 0.00 C ATOM 0 H VAL A 35 9.009 -6.635 -6.994 1.00 0.00 H new ATOM 0 HA VAL A 35 8.181 -9.287 -7.946 1.00 0.00 H new ATOM 0 HB VAL A 35 6.100 -8.236 -8.589 1.00 0.00 H new ATOM 0 HG11 VAL A 35 5.287 -7.398 -6.422 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.301 -8.848 -6.231 1.00 0.00 H new ATOM 0 HG13 VAL A 35 6.967 -7.240 -5.857 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.692 -5.828 -8.285 1.00 0.00 H new ATOM 0 HG22 VAL A 35 7.389 -5.605 -7.798 1.00 0.00 H new ATOM 0 HG23 VAL A 35 7.000 -6.134 -9.452 1.00 0.00 H new ATOM 524 N GLY A 36 9.278 -6.748 -9.717 1.00 0.00 N ATOM 525 CA GLY A 36 9.782 -6.374 -11.026 1.00 0.00 C ATOM 526 C GLY A 36 8.775 -6.629 -12.130 1.00 0.00 C ATOM 527 O GLY A 36 7.802 -5.889 -12.276 1.00 0.00 O ATOM 0 H GLY A 36 9.417 -6.048 -8.988 1.00 0.00 H new ATOM 0 HA2 GLY A 36 10.050 -5.318 -11.020 1.00 0.00 H new ATOM 0 HA3 GLY A 36 10.694 -6.933 -11.234 1.00 0.00 H new ATOM 531 N LEU A 37 9.009 -7.679 -12.910 1.00 0.00 N ATOM 532 CA LEU A 37 8.116 -8.029 -14.009 1.00 0.00 C ATOM 533 C LEU A 37 6.880 -8.759 -13.493 1.00 0.00 C ATOM 534 O LEU A 37 5.784 -8.609 -14.036 1.00 0.00 O ATOM 535 CB LEU A 37 8.849 -8.902 -15.029 1.00 0.00 C ATOM 536 CG LEU A 37 9.774 -8.166 -15.999 1.00 0.00 C ATOM 537 CD1 LEU A 37 8.966 -7.329 -16.977 1.00 0.00 C ATOM 538 CD2 LEU A 37 10.761 -7.294 -15.236 1.00 0.00 C ATOM 0 H LEU A 37 9.809 -8.302 -12.802 1.00 0.00 H new ATOM 0 HA LEU A 37 7.796 -7.107 -14.493 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.438 -9.642 -14.487 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.106 -9.449 -15.610 1.00 0.00 H new ATOM 0 HG LEU A 37 10.337 -8.907 -16.567 1.00 0.00 H new ATOM 0 HD11 LEU A 37 9.642 -6.813 -17.659 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.300 -7.977 -17.547 1.00 0.00 H new ATOM 0 HD13 LEU A 37 8.376 -6.596 -16.427 1.00 0.00 H new ATOM 0 HD21 LEU A 37 11.412 -6.778 -15.942 1.00 0.00 H new ATOM 0 HD22 LEU A 37 10.215 -6.561 -14.642 1.00 0.00 H new ATOM 0 HD23 LEU A 37 11.364 -7.918 -14.577 1.00 0.00 H new ATOM 550 N THR A 38 7.062 -9.550 -12.440 1.00 0.00 N ATOM 551 CA THR A 38 5.962 -10.303 -11.851 1.00 0.00 C ATOM 552 C THR A 38 5.143 -9.431 -10.905 1.00 0.00 C ATOM 553 O THR A 38 4.667 -9.897 -9.871 1.00 0.00 O ATOM 554 CB THR A 38 6.473 -11.535 -11.081 1.00 0.00 C ATOM 555 OG1 THR A 38 7.254 -11.120 -9.955 1.00 0.00 O ATOM 556 CG2 THR A 38 7.311 -12.428 -11.984 1.00 0.00 C ATOM 0 H THR A 38 7.961 -9.686 -11.978 1.00 0.00 H new ATOM 0 HA THR A 38 5.330 -10.635 -12.675 1.00 0.00 H new ATOM 0 HB THR A 38 5.610 -12.103 -10.734 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.685 -10.263 -10.154 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.661 -13.292 -11.418 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.705 -12.766 -12.825 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.168 -11.867 -12.357 1.00 0.00 H new ATOM 564 N GLY A 39 4.983 -8.162 -11.267 1.00 0.00 N ATOM 565 CA GLY A 39 4.221 -7.245 -10.440 1.00 0.00 C ATOM 566 C GLY A 39 2.742 -7.257 -10.772 1.00 0.00 C ATOM 567 O GLY A 39 2.336 -7.774 -11.813 1.00 0.00 O ATOM 0 H GLY A 39 5.368 -7.753 -12.118 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.357 -7.508 -9.391 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.611 -6.235 -10.568 1.00 0.00 H new ATOM 571 N PHE A 40 1.933 -6.690 -9.883 1.00 0.00 N ATOM 572 CA PHE A 40 0.490 -6.640 -10.085 1.00 0.00 C ATOM 573 C PHE A 40 -0.067 -5.273 -9.699 1.00 0.00 C ATOM 574 O PHE A 40 0.082 -4.829 -8.560 1.00 0.00 O ATOM 575 CB PHE A 40 -0.199 -7.734 -9.266 1.00 0.00 C ATOM 576 CG PHE A 40 -1.342 -8.391 -9.985 1.00 0.00 C ATOM 577 CD1 PHE A 40 -2.616 -7.851 -9.929 1.00 0.00 C ATOM 578 CD2 PHE A 40 -1.142 -9.550 -10.719 1.00 0.00 C ATOM 579 CE1 PHE A 40 -3.670 -8.454 -10.589 1.00 0.00 C ATOM 580 CE2 PHE A 40 -2.191 -10.158 -11.381 1.00 0.00 C ATOM 581 CZ PHE A 40 -3.457 -9.609 -11.317 1.00 0.00 C ATOM 0 H PHE A 40 2.253 -6.259 -9.016 1.00 0.00 H new ATOM 0 HA PHE A 40 0.291 -6.808 -11.143 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.536 -8.493 -8.998 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -0.566 -7.303 -8.335 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.788 -6.948 -9.363 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -0.154 -9.983 -10.774 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -4.659 -8.023 -10.536 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -2.022 -11.061 -11.948 1.00 0.00 H new ATOM 0 HZ PHE A 40 -4.279 -10.082 -11.835 1.00 0.00 H new ATOM 591 N ASP A 41 -0.708 -4.610 -10.655 1.00 0.00 N ATOM 592 CA ASP A 41 -1.288 -3.294 -10.416 1.00 0.00 C ATOM 593 C ASP A 41 -2.765 -3.409 -10.050 1.00 0.00 C ATOM 594 O ASP A 41 -3.589 -3.811 -10.871 1.00 0.00 O ATOM 595 CB ASP A 41 -1.124 -2.408 -11.652 1.00 0.00 C ATOM 596 CG ASP A 41 -1.951 -2.895 -12.826 1.00 0.00 C ATOM 597 OD1 ASP A 41 -1.680 -4.009 -13.322 1.00 0.00 O ATOM 598 OD2 ASP A 41 -2.869 -2.161 -13.249 1.00 0.00 O ATOM 0 H ASP A 41 -0.839 -4.963 -11.603 1.00 0.00 H new ATOM 0 HA ASP A 41 -0.759 -2.838 -9.579 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.415 -1.387 -11.405 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -0.073 -2.380 -11.938 1.00 0.00 H new ATOM 603 N CYS A 42 -3.092 -3.053 -8.812 1.00 0.00 N ATOM 604 CA CYS A 42 -4.468 -3.118 -8.335 1.00 0.00 C ATOM 605 C CYS A 42 -5.233 -1.851 -8.709 1.00 0.00 C ATOM 606 O CYS A 42 -4.637 -0.848 -9.102 1.00 0.00 O ATOM 607 CB CYS A 42 -4.496 -3.315 -6.818 1.00 0.00 C ATOM 608 SG CYS A 42 -6.142 -3.721 -6.152 1.00 0.00 S ATOM 0 H CYS A 42 -2.422 -2.716 -8.121 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.952 -3.969 -8.814 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.802 -4.112 -6.553 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -4.135 -2.406 -6.337 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.155 -4.957 -5.750 1.00 0.00 H new ATOM 613 N ARG A 43 -6.554 -1.905 -8.582 1.00 0.00 N ATOM 614 CA ARG A 43 -7.401 -0.763 -8.907 1.00 0.00 C ATOM 615 C ARG A 43 -7.178 0.377 -7.918 1.00 0.00 C ATOM 616 O ARG A 43 -7.264 1.551 -8.279 1.00 0.00 O ATOM 617 CB ARG A 43 -8.874 -1.176 -8.902 1.00 0.00 C ATOM 618 CG ARG A 43 -9.168 -2.395 -9.761 1.00 0.00 C ATOM 619 CD ARG A 43 -9.232 -2.035 -11.237 1.00 0.00 C ATOM 620 NE ARG A 43 -10.073 -2.963 -11.990 1.00 0.00 N ATOM 621 CZ ARG A 43 -9.968 -3.150 -13.301 1.00 0.00 C ATOM 622 NH1 ARG A 43 -9.064 -2.478 -14.000 1.00 0.00 N ATOM 623 NH2 ARG A 43 -10.769 -4.011 -13.915 1.00 0.00 N ATOM 0 H ARG A 43 -7.062 -2.727 -8.256 1.00 0.00 H new ATOM 0 HA ARG A 43 -7.132 -0.414 -9.904 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -9.181 -1.382 -7.877 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -9.478 -0.340 -9.254 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -8.396 -3.148 -9.602 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -10.114 -2.839 -9.452 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -9.621 -1.023 -11.347 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -8.225 -2.037 -11.655 1.00 0.00 H new ATOM 0 HE ARG A 43 -10.779 -3.496 -11.482 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -8.447 -1.815 -13.531 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -8.986 -2.624 -15.006 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -11.466 -4.530 -13.380 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -10.688 -4.154 -14.922 1.00 0.00 H new ATOM 637 N CYS A 44 -6.891 0.024 -6.670 1.00 0.00 N ATOM 638 CA CYS A 44 -6.656 1.016 -5.628 1.00 0.00 C ATOM 639 C CYS A 44 -5.432 1.868 -5.954 1.00 0.00 C ATOM 640 O CYS A 44 -5.148 2.851 -5.271 1.00 0.00 O ATOM 641 CB CYS A 44 -6.468 0.330 -4.274 1.00 0.00 C ATOM 642 SG CYS A 44 -5.003 -0.749 -4.184 1.00 0.00 S ATOM 0 H CYS A 44 -6.815 -0.943 -6.355 1.00 0.00 H new ATOM 0 HA CYS A 44 -7.528 1.668 -5.579 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -6.392 1.093 -3.500 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -7.356 -0.262 -4.052 1.00 0.00 H new ATOM 0 HG CYS A 44 -5.291 -1.915 -4.682 1.00 0.00 H new ATOM 647 N GLY A 45 -4.711 1.482 -7.002 1.00 0.00 N ATOM 648 CA GLY A 45 -3.527 2.220 -7.401 1.00 0.00 C ATOM 649 C GLY A 45 -2.293 1.796 -6.629 1.00 0.00 C ATOM 650 O GLY A 45 -1.503 2.635 -6.199 1.00 0.00 O ATOM 0 H GLY A 45 -4.926 0.671 -7.582 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -3.353 2.074 -8.467 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.698 3.286 -7.249 1.00 0.00 H new ATOM 654 N ASN A 46 -2.128 0.489 -6.452 1.00 0.00 N ATOM 655 CA ASN A 46 -0.982 -0.044 -5.724 1.00 0.00 C ATOM 656 C ASN A 46 -0.343 -1.201 -6.488 1.00 0.00 C ATOM 657 O ASN A 46 -0.877 -1.663 -7.497 1.00 0.00 O ATOM 658 CB ASN A 46 -1.408 -0.512 -4.331 1.00 0.00 C ATOM 659 CG ASN A 46 -1.363 0.606 -3.307 1.00 0.00 C ATOM 660 OD1 ASN A 46 -0.433 1.412 -3.292 1.00 0.00 O ATOM 661 ND2 ASN A 46 -2.372 0.660 -2.446 1.00 0.00 N ATOM 0 H ASN A 46 -2.773 -0.220 -6.802 1.00 0.00 H new ATOM 0 HA ASN A 46 -0.245 0.753 -5.622 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -2.419 -0.916 -4.380 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -0.756 -1.323 -4.008 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -2.397 1.391 -1.735 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -3.122 -0.029 -2.495 1.00 0.00 H new ATOM 668 N LEU A 47 0.801 -1.665 -5.999 1.00 0.00 N ATOM 669 CA LEU A 47 1.513 -2.769 -6.634 1.00 0.00 C ATOM 670 C LEU A 47 1.561 -3.986 -5.716 1.00 0.00 C ATOM 671 O LEU A 47 1.752 -3.857 -4.506 1.00 0.00 O ATOM 672 CB LEU A 47 2.934 -2.339 -7.004 1.00 0.00 C ATOM 673 CG LEU A 47 3.902 -3.465 -7.368 1.00 0.00 C ATOM 674 CD1 LEU A 47 3.503 -4.106 -8.688 1.00 0.00 C ATOM 675 CD2 LEU A 47 5.329 -2.941 -7.437 1.00 0.00 C ATOM 0 H LEU A 47 1.256 -1.294 -5.165 1.00 0.00 H new ATOM 0 HA LEU A 47 0.974 -3.042 -7.541 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.876 -1.650 -7.847 1.00 0.00 H new ATOM 0 HB3 LEU A 47 3.354 -1.783 -6.166 1.00 0.00 H new ATOM 0 HG LEU A 47 3.853 -4.226 -6.589 1.00 0.00 H new ATOM 0 HD11 LEU A 47 4.203 -4.905 -8.931 1.00 0.00 H new ATOM 0 HD12 LEU A 47 2.497 -4.518 -8.603 1.00 0.00 H new ATOM 0 HD13 LEU A 47 3.522 -3.355 -9.478 1.00 0.00 H new ATOM 0 HD21 LEU A 47 6.004 -3.756 -7.697 1.00 0.00 H new ATOM 0 HD22 LEU A 47 5.394 -2.160 -8.195 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.613 -2.530 -6.468 1.00 0.00 H new ATOM 687 N PHE A 48 1.387 -5.167 -6.299 1.00 0.00 N ATOM 688 CA PHE A 48 1.412 -6.409 -5.534 1.00 0.00 C ATOM 689 C PHE A 48 2.169 -7.498 -6.288 1.00 0.00 C ATOM 690 O PHE A 48 2.248 -7.478 -7.516 1.00 0.00 O ATOM 691 CB PHE A 48 -0.014 -6.876 -5.235 1.00 0.00 C ATOM 692 CG PHE A 48 -0.847 -5.847 -4.527 1.00 0.00 C ATOM 693 CD1 PHE A 48 -1.502 -4.856 -5.240 1.00 0.00 C ATOM 694 CD2 PHE A 48 -0.976 -5.870 -3.147 1.00 0.00 C ATOM 695 CE1 PHE A 48 -2.268 -3.907 -4.590 1.00 0.00 C ATOM 696 CE2 PHE A 48 -1.741 -4.924 -2.492 1.00 0.00 C ATOM 697 CZ PHE A 48 -2.389 -3.941 -3.215 1.00 0.00 C ATOM 0 H PHE A 48 1.227 -5.291 -7.299 1.00 0.00 H new ATOM 0 HA PHE A 48 1.929 -6.217 -4.594 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -0.503 -7.146 -6.171 1.00 0.00 H new ATOM 0 HB3 PHE A 48 0.028 -7.779 -4.626 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -1.413 -4.825 -6.316 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.472 -6.637 -2.577 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -2.772 -3.139 -5.158 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -1.832 -4.953 -1.416 1.00 0.00 H new ATOM 0 HZ PHE A 48 -2.989 -3.201 -2.706 1.00 0.00 H new ATOM 707 N CYS A 49 2.725 -8.447 -5.543 1.00 0.00 N ATOM 708 CA CYS A 49 3.477 -9.545 -6.139 1.00 0.00 C ATOM 709 C CYS A 49 2.540 -10.645 -6.627 1.00 0.00 C ATOM 710 O CYS A 49 2.940 -11.799 -6.769 1.00 0.00 O ATOM 711 CB CYS A 49 4.471 -10.119 -5.126 1.00 0.00 C ATOM 712 SG CYS A 49 3.695 -10.780 -3.617 1.00 0.00 S ATOM 0 H CYS A 49 2.669 -8.478 -4.525 1.00 0.00 H new ATOM 0 HA CYS A 49 4.026 -9.153 -6.996 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.044 -10.913 -5.605 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.179 -9.339 -4.846 1.00 0.00 H new ATOM 0 HG CYS A 49 4.216 -10.205 -2.574 1.00 0.00 H new ATOM 717 N GLY A 50 1.288 -10.277 -6.884 1.00 0.00 N ATOM 718 CA GLY A 50 0.312 -11.243 -7.355 1.00 0.00 C ATOM 719 C GLY A 50 -0.281 -12.064 -6.227 1.00 0.00 C ATOM 720 O GLY A 50 -1.449 -12.452 -6.279 1.00 0.00 O ATOM 0 H GLY A 50 0.932 -9.327 -6.774 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -0.488 -10.721 -7.880 1.00 0.00 H new ATOM 0 HA3 GLY A 50 0.784 -11.910 -8.077 1.00 0.00 H new ATOM 724 N LEU A 51 0.525 -12.332 -5.205 1.00 0.00 N ATOM 725 CA LEU A 51 0.074 -13.114 -4.059 1.00 0.00 C ATOM 726 C LEU A 51 -0.872 -12.299 -3.182 1.00 0.00 C ATOM 727 O LEU A 51 -1.624 -12.854 -2.381 1.00 0.00 O ATOM 728 CB LEU A 51 1.273 -13.586 -3.235 1.00 0.00 C ATOM 729 CG LEU A 51 2.145 -14.666 -3.877 1.00 0.00 C ATOM 730 CD1 LEU A 51 3.176 -14.039 -4.802 1.00 0.00 C ATOM 731 CD2 LEU A 51 2.826 -15.506 -2.807 1.00 0.00 C ATOM 0 H LEU A 51 1.494 -12.019 -5.147 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.466 -13.984 -4.433 1.00 0.00 H new ATOM 0 HB2 LEU A 51 1.901 -12.722 -3.017 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.907 -13.963 -2.280 1.00 0.00 H new ATOM 0 HG LEU A 51 1.505 -15.319 -4.470 1.00 0.00 H new ATOM 0 HD11 LEU A 51 3.787 -14.823 -5.250 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.668 -13.481 -5.589 1.00 0.00 H new ATOM 0 HD13 LEU A 51 3.813 -13.363 -4.232 1.00 0.00 H new ATOM 0 HD21 LEU A 51 3.442 -16.270 -3.281 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.454 -14.866 -2.187 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.070 -15.985 -2.185 1.00 0.00 H new ATOM 743 N HIS A 52 -0.829 -10.980 -3.341 1.00 0.00 N ATOM 744 CA HIS A 52 -1.684 -10.089 -2.565 1.00 0.00 C ATOM 745 C HIS A 52 -2.611 -9.294 -3.480 1.00 0.00 C ATOM 746 O HIS A 52 -3.533 -8.624 -3.014 1.00 0.00 O ATOM 747 CB HIS A 52 -0.834 -9.135 -1.726 1.00 0.00 C ATOM 748 CG HIS A 52 -0.024 -9.824 -0.671 1.00 0.00 C ATOM 749 ND1 HIS A 52 1.350 -9.923 -0.723 1.00 0.00 N ATOM 750 CD2 HIS A 52 -0.403 -10.449 0.468 1.00 0.00 C ATOM 751 CE1 HIS A 52 1.782 -10.581 0.338 1.00 0.00 C ATOM 752 NE2 HIS A 52 0.738 -10.911 1.077 1.00 0.00 N ATOM 0 H HIS A 52 -0.212 -10.505 -4.000 1.00 0.00 H new ATOM 0 HA HIS A 52 -2.295 -10.699 -1.899 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -0.163 -8.584 -2.385 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.487 -8.403 -1.251 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.414 -10.563 0.830 1.00 0.00 H new ATOM 0 HE1 HIS A 52 2.813 -10.810 0.563 1.00 0.00 H new ATOM 0 HE2 HIS A 52 0.774 -11.425 1.957 1.00 0.00 H new ATOM 760 N ARG A 53 -2.359 -9.371 -4.782 1.00 0.00 N ATOM 761 CA ARG A 53 -3.169 -8.657 -5.761 1.00 0.00 C ATOM 762 C ARG A 53 -4.638 -8.649 -5.349 1.00 0.00 C ATOM 763 O ARG A 53 -5.276 -7.597 -5.306 1.00 0.00 O ATOM 764 CB ARG A 53 -3.019 -9.296 -7.143 1.00 0.00 C ATOM 765 CG ARG A 53 -3.590 -10.702 -7.228 1.00 0.00 C ATOM 766 CD ARG A 53 -3.104 -11.426 -8.474 1.00 0.00 C ATOM 767 NE ARG A 53 -3.963 -12.555 -8.822 1.00 0.00 N ATOM 768 CZ ARG A 53 -3.573 -13.565 -9.591 1.00 0.00 C ATOM 769 NH1 ARG A 53 -2.345 -13.587 -10.091 1.00 0.00 N ATOM 770 NH2 ARG A 53 -4.413 -14.556 -9.862 1.00 0.00 N ATOM 0 H ARG A 53 -1.600 -9.921 -5.184 1.00 0.00 H new ATOM 0 HA ARG A 53 -2.816 -7.627 -5.805 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -3.515 -8.666 -7.881 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -1.962 -9.325 -7.408 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -3.302 -11.267 -6.342 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -4.679 -10.654 -7.235 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -3.069 -10.726 -9.309 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -2.086 -11.781 -8.313 1.00 0.00 H new ATOM 0 HE ARG A 53 -4.914 -12.568 -8.454 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -1.697 -12.827 -9.885 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -2.049 -14.364 -10.681 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -5.359 -14.542 -9.480 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -4.113 -15.332 -10.453 1.00 0.00 H new ATOM 784 N TYR A 54 -5.169 -9.829 -5.047 1.00 0.00 N ATOM 785 CA TYR A 54 -6.563 -9.959 -4.642 1.00 0.00 C ATOM 786 C TYR A 54 -6.971 -8.813 -3.720 1.00 0.00 C ATOM 787 O TYR A 54 -6.133 -8.215 -3.046 1.00 0.00 O ATOM 788 CB TYR A 54 -6.789 -11.298 -3.939 1.00 0.00 C ATOM 789 CG TYR A 54 -6.304 -12.489 -4.735 1.00 0.00 C ATOM 790 CD1 TYR A 54 -4.971 -12.878 -4.698 1.00 0.00 C ATOM 791 CD2 TYR A 54 -7.180 -13.225 -5.524 1.00 0.00 C ATOM 792 CE1 TYR A 54 -4.524 -13.965 -5.424 1.00 0.00 C ATOM 793 CE2 TYR A 54 -6.742 -14.314 -6.252 1.00 0.00 C ATOM 794 CZ TYR A 54 -5.413 -14.680 -6.200 1.00 0.00 C ATOM 795 OH TYR A 54 -4.972 -15.764 -6.923 1.00 0.00 O ATOM 0 H TYR A 54 -4.654 -10.709 -5.075 1.00 0.00 H new ATOM 0 HA TYR A 54 -7.181 -9.918 -5.539 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -6.279 -11.284 -2.976 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -7.853 -11.417 -3.735 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -4.272 -12.321 -4.091 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -8.221 -12.941 -5.569 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -3.484 -14.254 -5.384 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -7.436 -14.876 -6.859 1.00 0.00 H new ATOM 0 HH TYR A 54 -5.723 -16.157 -7.415 1.00 0.00 H new ATOM 805 N SER A 55 -8.266 -8.514 -3.697 1.00 0.00 N ATOM 806 CA SER A 55 -8.787 -7.439 -2.861 1.00 0.00 C ATOM 807 C SER A 55 -8.978 -7.912 -1.423 1.00 0.00 C ATOM 808 O SER A 55 -8.918 -7.118 -0.484 1.00 0.00 O ATOM 809 CB SER A 55 -10.116 -6.927 -3.421 1.00 0.00 C ATOM 810 OG SER A 55 -10.927 -7.999 -3.871 1.00 0.00 O ATOM 0 H SER A 55 -8.973 -9.001 -4.248 1.00 0.00 H new ATOM 0 HA SER A 55 -8.061 -6.626 -2.865 1.00 0.00 H new ATOM 0 HB2 SER A 55 -10.645 -6.364 -2.652 1.00 0.00 H new ATOM 0 HB3 SER A 55 -9.926 -6.240 -4.245 1.00 0.00 H new ATOM 0 HG SER A 55 -11.771 -7.646 -4.222 1.00 0.00 H new ATOM 816 N ASP A 56 -9.207 -9.210 -1.259 1.00 0.00 N ATOM 817 CA ASP A 56 -9.405 -9.791 0.064 1.00 0.00 C ATOM 818 C ASP A 56 -8.100 -10.365 0.606 1.00 0.00 C ATOM 819 O ASP A 56 -8.103 -11.176 1.532 1.00 0.00 O ATOM 820 CB ASP A 56 -10.474 -10.883 0.010 1.00 0.00 C ATOM 821 CG ASP A 56 -11.745 -10.416 -0.673 1.00 0.00 C ATOM 822 OD1 ASP A 56 -12.066 -9.214 -0.572 1.00 0.00 O ATOM 823 OD2 ASP A 56 -12.417 -11.254 -1.310 1.00 0.00 O ATOM 0 H ASP A 56 -9.260 -9.880 -2.026 1.00 0.00 H new ATOM 0 HA ASP A 56 -9.739 -9.000 0.735 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -10.078 -11.749 -0.520 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -10.708 -11.209 1.024 1.00 0.00 H new ATOM 828 N LYS A 57 -6.984 -9.939 0.023 1.00 0.00 N ATOM 829 CA LYS A 57 -5.671 -10.410 0.446 1.00 0.00 C ATOM 830 C LYS A 57 -4.889 -9.295 1.133 1.00 0.00 C ATOM 831 O LYS A 57 -4.256 -9.513 2.166 1.00 0.00 O ATOM 832 CB LYS A 57 -4.883 -10.935 -0.756 1.00 0.00 C ATOM 833 CG LYS A 57 -5.230 -12.365 -1.133 1.00 0.00 C ATOM 834 CD LYS A 57 -4.742 -13.352 -0.086 1.00 0.00 C ATOM 835 CE LYS A 57 -5.188 -14.770 -0.407 1.00 0.00 C ATOM 836 NZ LYS A 57 -5.063 -15.671 0.773 1.00 0.00 N ATOM 0 H LYS A 57 -6.963 -9.268 -0.745 1.00 0.00 H new ATOM 0 HA LYS A 57 -5.816 -11.221 1.159 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -5.069 -10.287 -1.613 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -3.817 -10.875 -0.536 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -6.310 -12.460 -1.248 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.784 -12.606 -2.098 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -3.654 -13.316 -0.029 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -5.122 -13.063 0.894 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.224 -14.757 -0.746 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -4.589 -15.162 -1.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -5.377 -16.628 0.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -4.070 -15.704 1.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -5.655 -15.311 1.549 1.00 0.00 H new ATOM 850 N HIS A 58 -4.938 -8.100 0.553 1.00 0.00 N ATOM 851 CA HIS A 58 -4.236 -6.950 1.111 1.00 0.00 C ATOM 852 C HIS A 58 -5.223 -5.916 1.644 1.00 0.00 C ATOM 853 O HIS A 58 -4.875 -4.751 1.833 1.00 0.00 O ATOM 854 CB HIS A 58 -3.334 -6.314 0.053 1.00 0.00 C ATOM 855 CG HIS A 58 -4.089 -5.608 -1.031 1.00 0.00 C ATOM 856 ND1 HIS A 58 -4.140 -6.062 -2.332 1.00 0.00 N ATOM 857 CD2 HIS A 58 -4.828 -4.474 -1.002 1.00 0.00 C ATOM 858 CE1 HIS A 58 -4.876 -5.238 -3.056 1.00 0.00 C ATOM 859 NE2 HIS A 58 -5.306 -4.266 -2.272 1.00 0.00 N ATOM 0 H HIS A 58 -5.456 -7.903 -0.303 1.00 0.00 H new ATOM 0 HA HIS A 58 -3.621 -7.299 1.940 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.663 -5.605 0.538 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -2.711 -7.088 -0.394 1.00 0.00 H new ATOM 0 HD1 HIS A 58 -3.681 -6.903 -2.681 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -5.008 -3.849 -0.140 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -5.090 -5.341 -4.110 1.00 0.00 H new ATOM 867 N ASN A 59 -6.456 -6.350 1.882 1.00 0.00 N ATOM 868 CA ASN A 59 -7.495 -5.461 2.391 1.00 0.00 C ATOM 869 C ASN A 59 -7.674 -4.254 1.476 1.00 0.00 C ATOM 870 O ASN A 59 -7.656 -3.109 1.929 1.00 0.00 O ATOM 871 CB ASN A 59 -7.147 -4.996 3.806 1.00 0.00 C ATOM 872 CG ASN A 59 -6.899 -6.155 4.752 1.00 0.00 C ATOM 873 OD1 ASN A 59 -7.766 -6.519 5.546 1.00 0.00 O ATOM 874 ND2 ASN A 59 -5.710 -6.741 4.670 1.00 0.00 N ATOM 0 H ASN A 59 -6.761 -7.312 1.731 1.00 0.00 H new ATOM 0 HA ASN A 59 -8.433 -6.016 2.418 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -6.260 -4.364 3.770 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -7.960 -4.382 4.194 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -5.485 -7.527 5.281 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -5.021 -6.406 3.996 1.00 0.00 H new ATOM 881 N CYS A 60 -7.847 -4.517 0.185 1.00 0.00 N ATOM 882 CA CYS A 60 -8.031 -3.454 -0.795 1.00 0.00 C ATOM 883 C CYS A 60 -9.165 -2.521 -0.380 1.00 0.00 C ATOM 884 O CYS A 60 -10.313 -2.934 -0.217 1.00 0.00 O ATOM 885 CB CYS A 60 -8.322 -4.047 -2.175 1.00 0.00 C ATOM 886 SG CYS A 60 -8.295 -2.830 -3.529 1.00 0.00 S ATOM 0 H CYS A 60 -7.864 -5.459 -0.207 1.00 0.00 H new ATOM 0 HA CYS A 60 -7.108 -2.876 -0.843 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -7.589 -4.825 -2.386 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -9.300 -4.528 -2.153 1.00 0.00 H new ATOM 0 HG CYS A 60 -7.476 -3.230 -4.456 1.00 0.00 H new ATOM 891 N PRO A 61 -8.838 -1.232 -0.206 1.00 0.00 N ATOM 892 CA PRO A 61 -9.815 -0.214 0.190 1.00 0.00 C ATOM 893 C PRO A 61 -10.819 0.089 -0.917 1.00 0.00 C ATOM 894 O PRO A 61 -11.969 0.437 -0.647 1.00 0.00 O ATOM 895 CB PRO A 61 -8.949 1.015 0.478 1.00 0.00 C ATOM 896 CG PRO A 61 -7.723 0.816 -0.343 1.00 0.00 C ATOM 897 CD PRO A 61 -7.489 -0.669 -0.384 1.00 0.00 C ATOM 0 HA PRO A 61 -10.418 -0.536 1.039 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -9.464 1.935 0.203 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -8.708 1.089 1.538 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.856 1.218 -1.347 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -6.870 1.333 0.097 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -7.045 -0.980 -1.330 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.812 -0.991 0.407 1.00 0.00 H new ATOM 905 N TYR A 62 -10.377 -0.046 -2.162 1.00 0.00 N ATOM 906 CA TYR A 62 -11.237 0.215 -3.310 1.00 0.00 C ATOM 907 C TYR A 62 -12.611 -0.419 -3.118 1.00 0.00 C ATOM 908 O TYR A 62 -12.831 -1.174 -2.171 1.00 0.00 O ATOM 909 CB TYR A 62 -10.591 -0.320 -4.590 1.00 0.00 C ATOM 910 CG TYR A 62 -10.643 0.652 -5.747 1.00 0.00 C ATOM 911 CD1 TYR A 62 -10.150 1.945 -5.616 1.00 0.00 C ATOM 912 CD2 TYR A 62 -11.186 0.279 -6.970 1.00 0.00 C ATOM 913 CE1 TYR A 62 -10.195 2.837 -6.670 1.00 0.00 C ATOM 914 CE2 TYR A 62 -11.234 1.164 -8.030 1.00 0.00 C ATOM 915 CZ TYR A 62 -10.738 2.442 -7.875 1.00 0.00 C ATOM 916 OH TYR A 62 -10.786 3.326 -8.927 1.00 0.00 O ATOM 0 H TYR A 62 -9.429 -0.335 -2.402 1.00 0.00 H new ATOM 0 HA TYR A 62 -11.364 1.294 -3.398 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -9.551 -0.571 -4.384 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -11.091 -1.244 -4.880 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -9.724 2.258 -4.674 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -11.577 -0.720 -7.094 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -9.807 3.838 -6.551 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -11.658 0.857 -8.975 1.00 0.00 H new ATOM 0 HH TYR A 62 -11.197 2.890 -9.702 1.00 0.00 H new ATOM 926 N ASP A 63 -13.532 -0.106 -4.023 1.00 0.00 N ATOM 927 CA ASP A 63 -14.885 -0.645 -3.955 1.00 0.00 C ATOM 928 C ASP A 63 -15.345 -1.133 -5.325 1.00 0.00 C ATOM 929 O ASP A 63 -16.464 -1.622 -5.478 1.00 0.00 O ATOM 930 CB ASP A 63 -15.853 0.415 -3.426 1.00 0.00 C ATOM 931 CG ASP A 63 -15.396 1.825 -3.742 1.00 0.00 C ATOM 932 OD1 ASP A 63 -15.155 2.119 -4.932 1.00 0.00 O ATOM 933 OD2 ASP A 63 -15.281 2.636 -2.799 1.00 0.00 O ATOM 0 H ASP A 63 -13.366 0.518 -4.812 1.00 0.00 H new ATOM 0 HA ASP A 63 -14.878 -1.493 -3.271 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -16.840 0.250 -3.859 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -15.956 0.303 -2.347 1.00 0.00 H new