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= 1.06 USER MOD Set 1.2: A 44 CYS SG : rot -84:sc= -1.06 USER MOD Set 1.3: A 46 ASN : amide:sc= -2.83 X(o=-17,f=-17) USER MOD Set 1.4: A 58 HIS : no HE2:sc= -14.3! C(o=-17!,f=-24!) USER MOD Set 1.5: A 60 CYS SG : rot 119:sc= 0.66 USER MOD Set 2.1: A 28 CYS SG : rot 141:sc= 0.0827! USER MOD Set 2.2: A 31 CYS SG : rot -69:sc= 0.415 USER MOD Set 2.3: A 49 CYS SG : rot -122:sc= -6.34! USER MOD Set 2.4: A 52 HIS :FLIP no HE2:sc= -0.374 F(o=-7.5,f=-6.2) USER MOD Single : A 30 MET CE :methyl 170:sc= -0.43 (180deg=-0.743) 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 -24:sc= 0.896 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= 0.0132 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 8.477 -3.196 -6.008 1.00 0.00 N ATOM 360 CA ARG A 27 8.253 -4.141 -4.921 1.00 0.00 C ATOM 361 C ARG A 27 6.808 -4.080 -4.436 1.00 0.00 C ATOM 362 O ARG A 27 6.168 -3.029 -4.486 1.00 0.00 O ATOM 363 CB ARG A 27 9.204 -3.848 -3.759 1.00 0.00 C ATOM 364 CG ARG A 27 10.504 -4.634 -3.823 1.00 0.00 C ATOM 365 CD ARG A 27 11.318 -4.469 -2.549 1.00 0.00 C ATOM 366 NE ARG A 27 12.753 -4.556 -2.801 1.00 0.00 N ATOM 367 CZ ARG A 27 13.415 -5.704 -2.894 1.00 0.00 C ATOM 368 NH1 ARG A 27 12.773 -6.856 -2.756 1.00 0.00 N ATOM 369 NH2 ARG A 27 14.721 -5.702 -3.126 1.00 0.00 N ATOM 0 HA ARG A 27 8.449 -5.144 -5.299 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.434 -2.783 -3.748 1.00 0.00 H new ATOM 0 HB3 ARG A 27 8.698 -4.075 -2.820 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.285 -5.690 -3.982 1.00 0.00 H new ATOM 0 HG3 ARG A 27 11.092 -4.299 -4.678 1.00 0.00 H new ATOM 0 HD2 ARG A 27 11.088 -3.506 -2.094 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.029 -5.237 -1.832 1.00 0.00 H new ATOM 0 HE ARG A 27 13.276 -3.688 -2.912 1.00 0.00 H new ATOM 0 HH11 ARG A 27 11.769 -6.862 -2.578 1.00 0.00 H new ATOM 0 HH12 ARG A 27 13.283 -7.736 -2.828 1.00 0.00 H new ATOM 0 HH21 ARG A 27 15.219 -4.818 -3.233 1.00 0.00 H new ATOM 0 HH22 ARG A 27 15.228 -6.584 -3.197 1.00 0.00 H new ATOM 383 N CYS A 28 6.298 -5.214 -3.968 1.00 0.00 N ATOM 384 CA CYS A 28 4.928 -5.291 -3.476 1.00 0.00 C ATOM 385 C CYS A 28 4.634 -4.153 -2.503 1.00 0.00 C ATOM 386 O CYS A 28 5.529 -3.666 -1.811 1.00 0.00 O ATOM 387 CB CYS A 28 4.685 -6.638 -2.790 1.00 0.00 C ATOM 388 SG CYS A 28 2.932 -6.989 -2.441 1.00 0.00 S ATOM 0 H CYS A 28 6.813 -6.093 -3.919 1.00 0.00 H new ATOM 0 HA CYS A 28 4.257 -5.198 -4.330 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.085 -7.432 -3.420 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.243 -6.663 -1.854 1.00 0.00 H new ATOM 0 HG CYS A 28 2.689 -8.247 -2.663 1.00 0.00 H new ATOM 393 N PHE A 29 3.374 -3.733 -2.455 1.00 0.00 N ATOM 394 CA PHE A 29 2.962 -2.651 -1.568 1.00 0.00 C ATOM 395 C PHE A 29 2.337 -3.204 -0.291 1.00 0.00 C ATOM 396 O PHE A 29 1.850 -2.449 0.551 1.00 0.00 O ATOM 397 CB PHE A 29 1.968 -1.730 -2.279 1.00 0.00 C ATOM 398 CG PHE A 29 0.780 -1.366 -1.436 1.00 0.00 C ATOM 399 CD1 PHE A 29 -0.153 -2.326 -1.078 1.00 0.00 C ATOM 400 CD2 PHE A 29 0.595 -0.063 -1.002 1.00 0.00 C ATOM 401 CE1 PHE A 29 -1.247 -1.994 -0.302 1.00 0.00 C ATOM 402 CE2 PHE A 29 -0.497 0.275 -0.226 1.00 0.00 C ATOM 403 CZ PHE A 29 -1.420 -0.691 0.124 1.00 0.00 C ATOM 0 H PHE A 29 2.621 -4.125 -3.020 1.00 0.00 H new ATOM 0 HA PHE A 29 3.849 -2.077 -1.299 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.482 -0.818 -2.581 1.00 0.00 H new ATOM 0 HB3 PHE A 29 1.621 -2.217 -3.190 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.024 -3.346 -1.409 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.313 0.697 -1.273 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -1.966 -2.752 -0.029 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.629 1.294 0.107 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.275 -0.429 0.729 1.00 0.00 H new ATOM 413 N MET A 30 2.353 -4.525 -0.155 1.00 0.00 N ATOM 414 CA MET A 30 1.789 -5.180 1.020 1.00 0.00 C ATOM 415 C MET A 30 2.858 -5.965 1.771 1.00 0.00 C ATOM 416 O MET A 30 2.953 -5.889 2.997 1.00 0.00 O ATOM 417 CB MET A 30 0.647 -6.112 0.611 1.00 0.00 C ATOM 418 CG MET A 30 0.405 -7.245 1.595 1.00 0.00 C ATOM 419 SD MET A 30 0.239 -6.665 3.294 1.00 0.00 S ATOM 420 CE MET A 30 -1.527 -6.829 3.537 1.00 0.00 C ATOM 0 H MET A 30 2.750 -5.164 -0.844 1.00 0.00 H new ATOM 0 HA MET A 30 1.399 -4.408 1.683 1.00 0.00 H new ATOM 0 HB2 MET A 30 -0.268 -5.529 0.509 1.00 0.00 H new ATOM 0 HB3 MET A 30 0.867 -6.534 -0.370 1.00 0.00 H new ATOM 0 HG2 MET A 30 -0.499 -7.783 1.309 1.00 0.00 H new ATOM 0 HG3 MET A 30 1.230 -7.955 1.536 1.00 0.00 H new ATOM 0 HE1 MET A 30 -1.765 -6.680 4.590 1.00 0.00 H new ATOM 0 HE2 MET A 30 -2.048 -6.082 2.938 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.845 -7.826 3.231 1.00 0.00 H new ATOM 430 N CYS A 31 3.662 -6.721 1.030 1.00 0.00 N ATOM 431 CA CYS A 31 4.724 -7.522 1.626 1.00 0.00 C ATOM 432 C CYS A 31 6.091 -6.902 1.352 1.00 0.00 C ATOM 433 O CYS A 31 7.070 -7.207 2.033 1.00 0.00 O ATOM 434 CB CYS A 31 4.681 -8.951 1.081 1.00 0.00 C ATOM 435 SG CYS A 31 4.945 -9.069 -0.717 1.00 0.00 S ATOM 0 H CYS A 31 3.598 -6.795 0.015 1.00 0.00 H new ATOM 0 HA CYS A 31 4.565 -7.547 2.704 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.441 -9.545 1.589 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.715 -9.393 1.325 1.00 0.00 H new ATOM 0 HG CYS A 31 3.923 -8.561 -1.340 1.00 0.00 H new ATOM 440 N ARG A 32 6.150 -6.031 0.350 1.00 0.00 N ATOM 441 CA ARG A 32 7.396 -5.369 -0.015 1.00 0.00 C ATOM 442 C ARG A 32 8.389 -6.366 -0.605 1.00 0.00 C ATOM 443 O ARG A 32 9.560 -6.390 -0.226 1.00 0.00 O ATOM 444 CB ARG A 32 8.010 -4.682 1.206 1.00 0.00 C ATOM 445 CG ARG A 32 7.059 -3.730 1.912 1.00 0.00 C ATOM 446 CD ARG A 32 6.742 -2.518 1.050 1.00 0.00 C ATOM 447 NE ARG A 32 7.736 -1.460 1.204 1.00 0.00 N ATOM 448 CZ ARG A 32 7.693 -0.546 2.167 1.00 0.00 C ATOM 449 NH1 ARG A 32 6.709 -0.560 3.055 1.00 0.00 N ATOM 450 NH2 ARG A 32 8.635 0.386 2.242 1.00 0.00 N ATOM 0 H ARG A 32 5.349 -5.767 -0.224 1.00 0.00 H new ATOM 0 HA ARG A 32 7.171 -4.617 -0.771 1.00 0.00 H new ATOM 0 HB2 ARG A 32 8.340 -5.443 1.913 1.00 0.00 H new ATOM 0 HB3 ARG A 32 8.897 -4.131 0.894 1.00 0.00 H new ATOM 0 HG2 ARG A 32 6.135 -4.253 2.159 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.502 -3.403 2.853 1.00 0.00 H new ATOM 0 HD2 ARG A 32 6.694 -2.820 0.004 1.00 0.00 H new ATOM 0 HD3 ARG A 32 5.758 -2.132 1.316 1.00 0.00 H new ATOM 0 HE ARG A 32 8.506 -1.420 0.536 1.00 0.00 H new ATOM 0 HH11 ARG A 32 5.982 -1.274 3.000 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.678 0.143 3.793 1.00 0.00 H new ATOM 0 HH21 ARG A 32 9.393 0.401 1.560 1.00 0.00 H new ATOM 0 HH22 ARG A 32 8.601 1.087 2.982 1.00 0.00 H new ATOM 464 N LYS A 33 7.913 -7.188 -1.533 1.00 0.00 N ATOM 465 CA LYS A 33 8.758 -8.188 -2.177 1.00 0.00 C ATOM 466 C LYS A 33 9.104 -7.771 -3.602 1.00 0.00 C ATOM 467 O LYS A 33 8.339 -7.062 -4.257 1.00 0.00 O ATOM 468 CB LYS A 33 8.056 -9.548 -2.188 1.00 0.00 C ATOM 469 CG LYS A 33 8.749 -10.583 -3.057 1.00 0.00 C ATOM 470 CD LYS A 33 7.830 -11.752 -3.371 1.00 0.00 C ATOM 471 CE LYS A 33 8.480 -12.726 -4.342 1.00 0.00 C ATOM 472 NZ LYS A 33 9.419 -13.653 -3.652 1.00 0.00 N ATOM 0 H LYS A 33 6.946 -7.182 -1.857 1.00 0.00 H new ATOM 0 HA LYS A 33 9.683 -8.268 -1.606 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.996 -9.925 -1.167 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.033 -9.417 -2.540 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.078 -10.118 -3.986 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.642 -10.947 -2.549 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.574 -12.273 -2.448 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.898 -11.380 -3.796 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.707 -13.303 -4.849 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.018 -12.169 -5.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 9.841 -14.301 -4.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 10.171 -13.104 -3.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.901 -14.203 -2.937 1.00 0.00 H new ATOM 486 N LYS A 34 10.262 -8.217 -4.079 1.00 0.00 N ATOM 487 CA LYS A 34 10.709 -7.893 -5.429 1.00 0.00 C ATOM 488 C LYS A 34 9.786 -8.514 -6.472 1.00 0.00 C ATOM 489 O LYS A 34 9.739 -9.734 -6.626 1.00 0.00 O ATOM 490 CB LYS A 34 12.143 -8.384 -5.644 1.00 0.00 C ATOM 491 CG LYS A 34 12.949 -7.510 -6.589 1.00 0.00 C ATOM 492 CD LYS A 34 12.784 -7.951 -8.034 1.00 0.00 C ATOM 493 CE LYS A 34 13.630 -9.177 -8.343 1.00 0.00 C ATOM 494 NZ LYS A 34 13.299 -9.759 -9.673 1.00 0.00 N ATOM 0 H LYS A 34 10.908 -8.804 -3.551 1.00 0.00 H new ATOM 0 HA LYS A 34 10.681 -6.809 -5.544 1.00 0.00 H new ATOM 0 HB2 LYS A 34 12.651 -8.428 -4.681 1.00 0.00 H new ATOM 0 HB3 LYS A 34 12.115 -9.400 -6.037 1.00 0.00 H new ATOM 0 HG2 LYS A 34 12.632 -6.472 -6.486 1.00 0.00 H new ATOM 0 HG3 LYS A 34 14.003 -7.550 -6.313 1.00 0.00 H new ATOM 0 HD2 LYS A 34 11.735 -8.173 -8.230 1.00 0.00 H new ATOM 0 HD3 LYS A 34 13.067 -7.135 -8.699 1.00 0.00 H new ATOM 0 HE2 LYS A 34 14.685 -8.906 -8.318 1.00 0.00 H new ATOM 0 HE3 LYS A 34 13.476 -9.929 -7.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 13.897 -10.592 -9.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 12.298 -10.042 -9.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 13.470 -9.050 -10.414 1.00 0.00 H new ATOM 508 N VAL A 35 9.053 -7.666 -7.187 1.00 0.00 N ATOM 509 CA VAL A 35 8.133 -8.131 -8.218 1.00 0.00 C ATOM 510 C VAL A 35 8.694 -7.875 -9.612 1.00 0.00 C ATOM 511 O VAL A 35 8.577 -8.714 -10.504 1.00 0.00 O ATOM 512 CB VAL A 35 6.759 -7.446 -8.095 1.00 0.00 C ATOM 513 CG1 VAL A 35 6.235 -7.553 -6.671 1.00 0.00 C ATOM 514 CG2 VAL A 35 6.849 -5.991 -8.531 1.00 0.00 C ATOM 0 H VAL A 35 9.079 -6.653 -7.071 1.00 0.00 H new ATOM 0 HA VAL A 35 8.010 -9.204 -8.071 1.00 0.00 H new ATOM 0 HB VAL A 35 6.057 -7.956 -8.754 1.00 0.00 H new ATOM 0 HG11 VAL A 35 5.263 -7.064 -6.603 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.132 -8.604 -6.399 1.00 0.00 H new ATOM 0 HG13 VAL A 35 6.934 -7.069 -5.989 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.869 -5.522 -8.438 1.00 0.00 H new ATOM 0 HG22 VAL A 35 7.565 -5.465 -7.899 1.00 0.00 H new ATOM 0 HG23 VAL A 35 7.177 -5.942 -9.569 1.00 0.00 H new ATOM 524 N GLY A 36 9.305 -6.707 -9.793 1.00 0.00 N ATOM 525 CA GLY A 36 9.876 -6.360 -11.081 1.00 0.00 C ATOM 526 C GLY A 36 8.895 -6.554 -12.221 1.00 0.00 C ATOM 527 O GLY A 36 8.083 -5.674 -12.507 1.00 0.00 O ATOM 0 H GLY A 36 9.414 -5.996 -9.070 1.00 0.00 H new ATOM 0 HA2 GLY A 36 10.205 -5.321 -11.061 1.00 0.00 H new ATOM 0 HA3 GLY A 36 10.761 -6.971 -11.259 1.00 0.00 H new ATOM 531 N LEU A 37 8.971 -7.708 -12.874 1.00 0.00 N ATOM 532 CA LEU A 37 8.084 -8.015 -13.991 1.00 0.00 C ATOM 533 C LEU A 37 6.810 -8.698 -13.503 1.00 0.00 C ATOM 534 O LEU A 37 5.741 -8.535 -14.092 1.00 0.00 O ATOM 535 CB LEU A 37 8.799 -8.909 -15.006 1.00 0.00 C ATOM 536 CG LEU A 37 9.664 -8.190 -16.042 1.00 0.00 C ATOM 537 CD1 LEU A 37 8.832 -7.193 -16.833 1.00 0.00 C ATOM 538 CD2 LEU A 37 10.836 -7.492 -15.366 1.00 0.00 C ATOM 0 H LEU A 37 9.638 -8.447 -12.650 1.00 0.00 H new ATOM 0 HA LEU A 37 7.810 -7.077 -14.473 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.429 -9.612 -14.461 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.049 -9.497 -15.534 1.00 0.00 H new ATOM 0 HG LEU A 37 10.059 -8.932 -16.735 1.00 0.00 H new ATOM 0 HD11 LEU A 37 9.465 -6.691 -17.565 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.027 -7.718 -17.348 1.00 0.00 H new ATOM 0 HD13 LEU A 37 8.407 -6.454 -16.154 1.00 0.00 H new ATOM 0 HD21 LEU A 37 11.441 -6.986 -16.118 1.00 0.00 H new ATOM 0 HD22 LEU A 37 10.460 -6.761 -14.650 1.00 0.00 H new ATOM 0 HD23 LEU A 37 11.447 -8.229 -14.845 1.00 0.00 H new ATOM 550 N THR A 38 6.931 -9.461 -12.422 1.00 0.00 N ATOM 551 CA THR A 38 5.790 -10.168 -11.854 1.00 0.00 C ATOM 552 C THR A 38 4.970 -9.253 -10.952 1.00 0.00 C ATOM 553 O THR A 38 4.391 -9.698 -9.962 1.00 0.00 O ATOM 554 CB THR A 38 6.238 -11.400 -11.045 1.00 0.00 C ATOM 555 OG1 THR A 38 7.073 -10.993 -9.955 1.00 0.00 O ATOM 556 CG2 THR A 38 6.992 -12.382 -11.929 1.00 0.00 C ATOM 0 H THR A 38 7.808 -9.605 -11.922 1.00 0.00 H new ATOM 0 HA THR A 38 5.174 -10.497 -12.691 1.00 0.00 H new ATOM 0 HB THR A 38 5.348 -11.895 -10.655 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.490 -10.131 -10.166 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.298 -13.244 -11.336 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.344 -12.712 -12.741 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.874 -11.895 -12.344 1.00 0.00 H new ATOM 564 N GLY A 39 4.925 -7.971 -11.301 1.00 0.00 N ATOM 565 CA GLY A 39 4.173 -7.013 -10.512 1.00 0.00 C ATOM 566 C GLY A 39 2.694 -7.021 -10.846 1.00 0.00 C ATOM 567 O GLY A 39 2.304 -7.368 -11.961 1.00 0.00 O ATOM 0 H GLY A 39 5.396 -7.579 -12.116 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.304 -7.236 -9.453 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.575 -6.014 -10.680 1.00 0.00 H new ATOM 571 N PHE A 40 1.868 -6.639 -9.878 1.00 0.00 N ATOM 572 CA PHE A 40 0.423 -6.606 -10.074 1.00 0.00 C ATOM 573 C PHE A 40 -0.147 -5.244 -9.690 1.00 0.00 C ATOM 574 O PHE A 40 -0.024 -4.808 -8.545 1.00 0.00 O ATOM 575 CB PHE A 40 -0.250 -7.705 -9.249 1.00 0.00 C ATOM 576 CG PHE A 40 -1.360 -8.407 -9.978 1.00 0.00 C ATOM 577 CD1 PHE A 40 -2.651 -7.905 -9.948 1.00 0.00 C ATOM 578 CD2 PHE A 40 -1.112 -9.567 -10.693 1.00 0.00 C ATOM 579 CE1 PHE A 40 -3.675 -8.550 -10.617 1.00 0.00 C ATOM 580 CE2 PHE A 40 -2.131 -10.216 -11.364 1.00 0.00 C ATOM 581 CZ PHE A 40 -3.414 -9.706 -11.327 1.00 0.00 C ATOM 0 H PHE A 40 2.174 -6.348 -8.950 1.00 0.00 H new ATOM 0 HA PHE A 40 0.221 -6.780 -11.131 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.501 -8.438 -8.954 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -0.647 -7.269 -8.332 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.860 -7.000 -9.396 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -0.110 -9.969 -10.727 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -4.678 -8.150 -10.584 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -1.924 -11.121 -11.917 1.00 0.00 H new ATOM 0 HZ PHE A 40 -4.212 -10.210 -11.852 1.00 0.00 H new ATOM 591 N ASP A 41 -0.770 -4.576 -10.655 1.00 0.00 N ATOM 592 CA ASP A 41 -1.360 -3.264 -10.419 1.00 0.00 C ATOM 593 C ASP A 41 -2.833 -3.390 -10.045 1.00 0.00 C ATOM 594 O ASP A 41 -3.658 -3.808 -10.859 1.00 0.00 O ATOM 595 CB ASP A 41 -1.209 -2.383 -11.660 1.00 0.00 C ATOM 596 CG ASP A 41 0.240 -2.055 -11.964 1.00 0.00 C ATOM 597 OD1 ASP A 41 0.933 -2.915 -12.544 1.00 0.00 O ATOM 598 OD2 ASP A 41 0.680 -0.937 -11.621 1.00 0.00 O ATOM 0 H ASP A 41 -0.879 -4.922 -11.608 1.00 0.00 H new ATOM 0 HA ASP A 41 -0.831 -2.799 -9.587 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.652 -2.890 -12.518 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -1.765 -1.457 -11.515 1.00 0.00 H new ATOM 603 N CYS A 42 -3.158 -3.027 -8.809 1.00 0.00 N ATOM 604 CA CYS A 42 -4.532 -3.100 -8.326 1.00 0.00 C ATOM 605 C CYS A 42 -5.308 -1.841 -8.701 1.00 0.00 C ATOM 606 O CYS A 42 -4.724 -0.840 -9.115 1.00 0.00 O ATOM 607 CB CYS A 42 -4.551 -3.291 -6.808 1.00 0.00 C ATOM 608 SG CYS A 42 -6.192 -3.701 -6.131 1.00 0.00 S ATOM 0 H CYS A 42 -2.488 -2.679 -8.123 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.013 -3.956 -8.800 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.852 -4.084 -6.544 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -4.191 -2.378 -6.333 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.197 -4.936 -5.724 1.00 0.00 H new ATOM 613 N ARG A 43 -6.627 -1.900 -8.551 1.00 0.00 N ATOM 614 CA ARG A 43 -7.484 -0.765 -8.875 1.00 0.00 C ATOM 615 C ARG A 43 -7.251 0.387 -7.902 1.00 0.00 C ATOM 616 O ARG A 43 -7.387 1.556 -8.264 1.00 0.00 O ATOM 617 CB ARG A 43 -8.955 -1.184 -8.843 1.00 0.00 C ATOM 618 CG ARG A 43 -9.272 -2.365 -9.746 1.00 0.00 C ATOM 619 CD ARG A 43 -9.559 -1.916 -11.170 1.00 0.00 C ATOM 620 NE ARG A 43 -10.315 -2.917 -11.918 1.00 0.00 N ATOM 621 CZ ARG A 43 -9.762 -3.986 -12.481 1.00 0.00 C ATOM 622 NH1 ARG A 43 -8.456 -4.191 -12.382 1.00 0.00 N ATOM 623 NH2 ARG A 43 -10.517 -4.852 -13.145 1.00 0.00 N ATOM 0 H ARG A 43 -7.126 -2.721 -8.207 1.00 0.00 H new ATOM 0 HA ARG A 43 -7.232 -0.426 -9.880 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -9.230 -1.437 -7.819 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -9.572 -0.336 -9.139 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -8.433 -3.061 -9.745 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -10.134 -2.904 -9.353 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -10.118 -0.980 -11.149 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -8.619 -1.714 -11.683 1.00 0.00 H new ATOM 0 HE ARG A 43 -11.322 -2.788 -12.013 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -7.873 -3.527 -11.873 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -8.034 -5.013 -12.815 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -11.522 -4.697 -13.223 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -10.092 -5.673 -13.577 1.00 0.00 H new ATOM 637 N CYS A 44 -6.900 0.049 -6.666 1.00 0.00 N ATOM 638 CA CYS A 44 -6.649 1.053 -5.640 1.00 0.00 C ATOM 639 C CYS A 44 -5.400 1.866 -5.968 1.00 0.00 C ATOM 640 O CYS A 44 -5.041 2.794 -5.244 1.00 0.00 O ATOM 641 CB CYS A 44 -6.492 0.387 -4.271 1.00 0.00 C ATOM 642 SG CYS A 44 -5.020 -0.675 -4.126 1.00 0.00 S ATOM 0 H CYS A 44 -6.783 -0.914 -6.351 1.00 0.00 H new ATOM 0 HA CYS A 44 -7.504 1.728 -5.612 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -6.445 1.161 -3.505 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -7.380 -0.211 -4.066 1.00 0.00 H new ATOM 0 HG CYS A 44 -5.290 -1.858 -4.593 1.00 0.00 H new ATOM 647 N GLY A 45 -4.741 1.510 -7.067 1.00 0.00 N ATOM 648 CA GLY A 45 -3.539 2.215 -7.472 1.00 0.00 C ATOM 649 C GLY A 45 -2.321 1.791 -6.676 1.00 0.00 C ATOM 650 O GLY A 45 -1.554 2.631 -6.207 1.00 0.00 O ATOM 0 H GLY A 45 -5.018 0.746 -7.684 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -3.357 2.036 -8.532 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.693 3.287 -7.351 1.00 0.00 H new ATOM 654 N ASN A 46 -2.143 0.483 -6.523 1.00 0.00 N ATOM 655 CA ASN A 46 -1.010 -0.052 -5.777 1.00 0.00 C ATOM 656 C ASN A 46 -0.352 -1.202 -6.534 1.00 0.00 C ATOM 657 O ASN A 46 -0.896 -1.701 -7.521 1.00 0.00 O ATOM 658 CB ASN A 46 -1.463 -0.530 -4.395 1.00 0.00 C ATOM 659 CG ASN A 46 -1.435 0.580 -3.362 1.00 0.00 C ATOM 660 OD1 ASN A 46 -0.539 1.424 -3.366 1.00 0.00 O ATOM 661 ND2 ASN A 46 -2.418 0.582 -2.470 1.00 0.00 N ATOM 0 H ASN A 46 -2.769 -0.226 -6.906 1.00 0.00 H new ATOM 0 HA ASN A 46 -0.277 0.746 -5.657 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -2.474 -0.932 -4.466 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -0.818 -1.345 -4.066 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -2.452 1.303 -1.750 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -3.140 -0.138 -2.505 1.00 0.00 H new ATOM 668 N LEU A 47 0.820 -1.617 -6.067 1.00 0.00 N ATOM 669 CA LEU A 47 1.552 -2.709 -6.700 1.00 0.00 C ATOM 670 C LEU A 47 1.636 -3.917 -5.773 1.00 0.00 C ATOM 671 O LEU A 47 1.927 -3.782 -4.584 1.00 0.00 O ATOM 672 CB LEU A 47 2.959 -2.249 -7.086 1.00 0.00 C ATOM 673 CG LEU A 47 3.942 -3.353 -7.477 1.00 0.00 C ATOM 674 CD1 LEU A 47 3.492 -4.039 -8.758 1.00 0.00 C ATOM 675 CD2 LEU A 47 5.345 -2.786 -7.638 1.00 0.00 C ATOM 0 H LEU A 47 1.284 -1.214 -5.253 1.00 0.00 H new ATOM 0 HA LEU A 47 1.012 -3.002 -7.600 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.876 -1.552 -7.920 1.00 0.00 H new ATOM 0 HB3 LEU A 47 3.381 -1.694 -6.248 1.00 0.00 H new ATOM 0 HG LEU A 47 3.961 -4.095 -6.679 1.00 0.00 H new ATOM 0 HD11 LEU A 47 4.204 -4.822 -9.021 1.00 0.00 H new ATOM 0 HD12 LEU A 47 2.507 -4.480 -8.608 1.00 0.00 H new ATOM 0 HD13 LEU A 47 3.443 -3.307 -9.565 1.00 0.00 H new ATOM 0 HD21 LEU A 47 6.031 -3.586 -7.916 1.00 0.00 H new ATOM 0 HD22 LEU A 47 5.342 -2.023 -8.417 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.668 -2.342 -6.696 1.00 0.00 H new ATOM 687 N PHE A 48 1.382 -5.099 -6.325 1.00 0.00 N ATOM 688 CA PHE A 48 1.430 -6.332 -5.548 1.00 0.00 C ATOM 689 C PHE A 48 2.217 -7.410 -6.287 1.00 0.00 C ATOM 690 O PHE A 48 2.335 -7.379 -7.512 1.00 0.00 O ATOM 691 CB PHE A 48 0.014 -6.831 -5.253 1.00 0.00 C ATOM 692 CG PHE A 48 -0.841 -5.821 -4.542 1.00 0.00 C ATOM 693 CD1 PHE A 48 -1.509 -4.837 -5.253 1.00 0.00 C ATOM 694 CD2 PHE A 48 -0.977 -5.856 -3.164 1.00 0.00 C ATOM 695 CE1 PHE A 48 -2.296 -3.906 -4.601 1.00 0.00 C ATOM 696 CE2 PHE A 48 -1.763 -4.928 -2.507 1.00 0.00 C ATOM 697 CZ PHE A 48 -2.424 -3.952 -3.227 1.00 0.00 C ATOM 0 H PHE A 48 1.141 -5.229 -7.308 1.00 0.00 H new ATOM 0 HA PHE A 48 1.935 -6.118 -4.606 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -0.468 -7.108 -6.191 1.00 0.00 H new ATOM 0 HB3 PHE A 48 0.075 -7.735 -4.647 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -1.414 -4.797 -6.328 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.463 -6.617 -2.596 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -2.811 -3.143 -5.166 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -1.860 -4.966 -1.432 1.00 0.00 H new ATOM 0 HZ PHE A 48 -3.040 -3.226 -2.716 1.00 0.00 H new ATOM 707 N CYS A 49 2.755 -8.363 -5.533 1.00 0.00 N ATOM 708 CA CYS A 49 3.532 -9.451 -6.114 1.00 0.00 C ATOM 709 C CYS A 49 2.620 -10.580 -6.586 1.00 0.00 C ATOM 710 O CYS A 49 3.043 -11.730 -6.696 1.00 0.00 O ATOM 711 CB CYS A 49 4.539 -9.988 -5.095 1.00 0.00 C ATOM 712 SG CYS A 49 3.777 -10.736 -3.619 1.00 0.00 S ATOM 0 H CYS A 49 2.667 -8.404 -4.518 1.00 0.00 H new ATOM 0 HA CYS A 49 4.071 -9.058 -6.976 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.170 -10.732 -5.581 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.191 -9.173 -4.781 1.00 0.00 H new ATOM 0 HG CYS A 49 4.206 -10.127 -2.553 1.00 0.00 H new ATOM 717 N GLY A 50 1.365 -10.241 -6.865 1.00 0.00 N ATOM 718 CA GLY A 50 0.412 -11.236 -7.323 1.00 0.00 C ATOM 719 C GLY A 50 -0.144 -12.071 -6.187 1.00 0.00 C ATOM 720 O GLY A 50 -1.272 -12.560 -6.261 1.00 0.00 O ATOM 0 H GLY A 50 0.991 -9.296 -6.782 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -0.409 -10.738 -7.840 1.00 0.00 H new ATOM 0 HA3 GLY A 50 0.895 -11.891 -8.049 1.00 0.00 H new ATOM 724 N LEU A 51 0.648 -12.236 -5.133 1.00 0.00 N ATOM 725 CA LEU A 51 0.228 -13.020 -3.976 1.00 0.00 C ATOM 726 C LEU A 51 -0.792 -12.255 -3.141 1.00 0.00 C ATOM 727 O LEU A 51 -1.596 -12.851 -2.424 1.00 0.00 O ATOM 728 CB LEU A 51 1.440 -13.383 -3.116 1.00 0.00 C ATOM 729 CG LEU A 51 2.594 -14.077 -3.840 1.00 0.00 C ATOM 730 CD1 LEU A 51 3.924 -13.702 -3.205 1.00 0.00 C ATOM 731 CD2 LEU A 51 2.401 -15.586 -3.827 1.00 0.00 C ATOM 0 H LEU A 51 1.584 -11.838 -5.055 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.241 -13.935 -4.338 1.00 0.00 H new ATOM 0 HB2 LEU A 51 1.821 -12.470 -2.658 1.00 0.00 H new ATOM 0 HB3 LEU A 51 1.104 -14.030 -2.306 1.00 0.00 H new ATOM 0 HG LEU A 51 2.602 -13.741 -4.877 1.00 0.00 H new ATOM 0 HD11 LEU A 51 4.734 -14.205 -3.733 1.00 0.00 H new ATOM 0 HD12 LEU A 51 4.065 -12.623 -3.267 1.00 0.00 H new ATOM 0 HD13 LEU A 51 3.927 -14.009 -2.159 1.00 0.00 H new ATOM 0 HD21 LEU A 51 3.232 -16.064 -4.347 1.00 0.00 H new ATOM 0 HD22 LEU A 51 2.366 -15.940 -2.797 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.467 -15.838 -4.329 1.00 0.00 H new ATOM 743 N HIS A 52 -0.756 -10.929 -3.240 1.00 0.00 N ATOM 744 CA HIS A 52 -1.680 -10.082 -2.495 1.00 0.00 C ATOM 745 C HIS A 52 -2.570 -9.284 -3.444 1.00 0.00 C ATOM 746 O HIS A 52 -3.475 -8.571 -3.009 1.00 0.00 O ATOM 747 CB HIS A 52 -0.909 -9.130 -1.580 1.00 0.00 C ATOM 748 CG HIS A 52 -0.116 -9.831 -0.520 1.00 0.00 C ATOM 749 ND1 HIS A 52 -0.504 -10.396 0.647 1.00 0.00 N flip ATOM 750 CD2 HIS A 52 1.249 -10.010 -0.596 1.00 0.00 C flip ATOM 751 CE1 HIS A 52 0.622 -10.903 1.248 1.00 0.00 C flip ATOM 752 NE2 HIS A 52 1.666 -10.657 0.478 1.00 0.00 N flip ATOM 0 H HIS A 52 -0.097 -10.419 -3.829 1.00 0.00 H new ATOM 0 HA HIS A 52 -2.313 -10.726 -1.885 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -0.235 -8.523 -2.185 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.612 -8.447 -1.104 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -1.455 -10.438 1.012 1.00 0.00 H new ATOM 0 HD2 HIS A 52 1.879 -9.674 -1.406 1.00 0.00 H new ATOM 0 HE1 HIS A 52 0.649 -11.419 2.196 1.00 0.00 H new ATOM 760 N ARG A 53 -2.307 -9.409 -4.740 1.00 0.00 N ATOM 761 CA ARG A 53 -3.082 -8.698 -5.750 1.00 0.00 C ATOM 762 C ARG A 53 -4.562 -8.671 -5.379 1.00 0.00 C ATOM 763 O ARG A 53 -5.205 -7.622 -5.429 1.00 0.00 O ATOM 764 CB ARG A 53 -2.901 -9.355 -7.119 1.00 0.00 C ATOM 765 CG ARG A 53 -3.441 -10.774 -7.190 1.00 0.00 C ATOM 766 CD ARG A 53 -3.001 -11.475 -8.466 1.00 0.00 C ATOM 767 NE ARG A 53 -3.843 -12.627 -8.776 1.00 0.00 N ATOM 768 CZ ARG A 53 -3.454 -13.634 -9.550 1.00 0.00 C ATOM 769 NH1 ARG A 53 -2.243 -13.631 -10.090 1.00 0.00 N ATOM 770 NH2 ARG A 53 -4.278 -14.648 -9.786 1.00 0.00 N ATOM 0 H ARG A 53 -1.563 -9.996 -5.116 1.00 0.00 H new ATOM 0 HA ARG A 53 -2.717 -7.672 -5.796 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -3.401 -8.747 -7.873 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -1.840 -9.366 -7.370 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -3.095 -11.340 -6.325 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -4.530 -10.753 -7.142 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -3.032 -10.769 -9.296 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -1.966 -11.800 -8.362 1.00 0.00 H new ATOM 0 HE ARG A 53 -4.781 -12.660 -8.376 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -1.607 -12.854 -9.912 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -1.947 -14.406 -10.684 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -5.211 -14.654 -9.373 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -3.978 -15.421 -10.380 1.00 0.00 H new ATOM 784 N TYR A 54 -5.095 -9.829 -5.008 1.00 0.00 N ATOM 785 CA TYR A 54 -6.499 -9.939 -4.631 1.00 0.00 C ATOM 786 C TYR A 54 -6.906 -8.796 -3.706 1.00 0.00 C ATOM 787 O TYR A 54 -6.068 -8.204 -3.026 1.00 0.00 O ATOM 788 CB TYR A 54 -6.762 -11.282 -3.947 1.00 0.00 C ATOM 789 CG TYR A 54 -6.296 -12.473 -4.753 1.00 0.00 C ATOM 790 CD1 TYR A 54 -4.968 -12.880 -4.724 1.00 0.00 C ATOM 791 CD2 TYR A 54 -7.185 -13.193 -5.543 1.00 0.00 C ATOM 792 CE1 TYR A 54 -4.538 -13.968 -5.459 1.00 0.00 C ATOM 793 CE2 TYR A 54 -6.764 -14.282 -6.280 1.00 0.00 C ATOM 794 CZ TYR A 54 -5.440 -14.666 -6.236 1.00 0.00 C ATOM 795 OH TYR A 54 -5.016 -15.751 -6.968 1.00 0.00 O ATOM 0 H TYR A 54 -4.576 -10.706 -4.960 1.00 0.00 H new ATOM 0 HA TYR A 54 -7.098 -9.878 -5.539 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -6.262 -11.291 -2.979 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -7.831 -11.379 -3.755 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -4.260 -12.337 -4.116 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -8.223 -12.895 -5.581 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -3.502 -14.271 -5.426 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -7.468 -14.831 -6.888 1.00 0.00 H new ATOM 0 HH TYR A 54 -5.774 -16.131 -7.459 1.00 0.00 H new ATOM 805 N SER A 55 -8.200 -8.492 -3.686 1.00 0.00 N ATOM 806 CA SER A 55 -8.720 -7.418 -2.847 1.00 0.00 C ATOM 807 C SER A 55 -8.902 -7.892 -1.409 1.00 0.00 C ATOM 808 O SER A 55 -8.745 -7.118 -0.464 1.00 0.00 O ATOM 809 CB SER A 55 -10.052 -6.909 -3.402 1.00 0.00 C ATOM 810 OG SER A 55 -10.892 -7.986 -3.779 1.00 0.00 O ATOM 0 H SER A 55 -8.907 -8.974 -4.241 1.00 0.00 H new ATOM 0 HA SER A 55 -7.997 -6.602 -2.853 1.00 0.00 H new ATOM 0 HB2 SER A 55 -10.553 -6.299 -2.651 1.00 0.00 H new ATOM 0 HB3 SER A 55 -9.869 -6.267 -4.264 1.00 0.00 H new ATOM 0 HG SER A 55 -11.737 -7.635 -4.129 1.00 0.00 H new ATOM 816 N ASP A 56 -9.235 -9.168 -1.251 1.00 0.00 N ATOM 817 CA ASP A 56 -9.438 -9.747 0.072 1.00 0.00 C ATOM 818 C ASP A 56 -8.136 -10.324 0.619 1.00 0.00 C ATOM 819 O ASP A 56 -8.144 -11.149 1.532 1.00 0.00 O ATOM 820 CB ASP A 56 -10.509 -10.838 0.015 1.00 0.00 C ATOM 821 CG ASP A 56 -11.914 -10.271 0.046 1.00 0.00 C ATOM 822 OD1 ASP A 56 -12.091 -9.149 0.565 1.00 0.00 O ATOM 823 OD2 ASP A 56 -12.838 -10.950 -0.449 1.00 0.00 O ATOM 0 H ASP A 56 -9.370 -9.821 -2.023 1.00 0.00 H new ATOM 0 HA ASP A 56 -9.772 -8.954 0.741 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -10.377 -11.425 -0.894 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -10.376 -11.518 0.856 1.00 0.00 H new ATOM 828 N LYS A 57 -7.016 -9.884 0.053 1.00 0.00 N ATOM 829 CA LYS A 57 -5.705 -10.355 0.483 1.00 0.00 C ATOM 830 C LYS A 57 -4.922 -9.237 1.164 1.00 0.00 C ATOM 831 O LYS A 57 -4.278 -9.453 2.191 1.00 0.00 O ATOM 832 CB LYS A 57 -4.915 -10.890 -0.713 1.00 0.00 C ATOM 833 CG LYS A 57 -5.268 -12.319 -1.085 1.00 0.00 C ATOM 834 CD LYS A 57 -4.769 -13.306 -0.043 1.00 0.00 C ATOM 835 CE LYS A 57 -5.425 -14.669 -0.206 1.00 0.00 C ATOM 836 NZ LYS A 57 -4.638 -15.558 -1.106 1.00 0.00 N ATOM 0 H LYS A 57 -6.991 -9.202 -0.705 1.00 0.00 H new ATOM 0 HA LYS A 57 -5.854 -11.161 1.202 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -5.093 -10.245 -1.573 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -3.850 -10.835 -0.488 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -6.349 -12.413 -1.188 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.833 -12.561 -2.055 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -3.687 -13.409 -0.127 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -4.976 -12.919 0.955 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -5.529 -15.141 0.771 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -6.430 -14.543 -0.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -5.117 -16.477 -1.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -4.560 -15.119 -2.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -3.687 -15.699 -0.710 1.00 0.00 H new ATOM 850 N HIS A 58 -4.982 -8.041 0.586 1.00 0.00 N ATOM 851 CA HIS A 58 -4.280 -6.888 1.139 1.00 0.00 C ATOM 852 C HIS A 58 -5.268 -5.853 1.667 1.00 0.00 C ATOM 853 O HIS A 58 -4.918 -4.689 1.860 1.00 0.00 O ATOM 854 CB HIS A 58 -3.379 -6.256 0.078 1.00 0.00 C ATOM 855 CG HIS A 58 -4.135 -5.551 -1.007 1.00 0.00 C ATOM 856 ND1 HIS A 58 -4.178 -6.001 -2.309 1.00 0.00 N ATOM 857 CD2 HIS A 58 -4.881 -4.422 -0.975 1.00 0.00 C ATOM 858 CE1 HIS A 58 -4.916 -5.179 -3.033 1.00 0.00 C ATOM 859 NE2 HIS A 58 -5.355 -4.213 -2.247 1.00 0.00 N ATOM 0 H HIS A 58 -5.509 -7.845 -0.265 1.00 0.00 H new ATOM 0 HA HIS A 58 -3.664 -7.233 1.969 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.706 -5.547 0.560 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -2.758 -7.032 -0.369 1.00 0.00 H new ATOM 0 HD1 HIS A 58 -3.712 -6.838 -2.659 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -5.068 -3.802 -0.111 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -5.125 -5.280 -4.088 1.00 0.00 H new ATOM 867 N ASN A 59 -6.503 -6.284 1.899 1.00 0.00 N ATOM 868 CA ASN A 59 -7.542 -5.394 2.404 1.00 0.00 C ATOM 869 C ASN A 59 -7.725 -4.193 1.480 1.00 0.00 C ATOM 870 O ASN A 59 -7.728 -3.046 1.928 1.00 0.00 O ATOM 871 CB ASN A 59 -7.192 -4.917 3.815 1.00 0.00 C ATOM 872 CG ASN A 59 -6.916 -6.068 4.762 1.00 0.00 C ATOM 873 OD1 ASN A 59 -7.755 -6.950 4.947 1.00 0.00 O ATOM 874 ND2 ASN A 59 -5.734 -6.065 5.368 1.00 0.00 N ATOM 0 H ASN A 59 -6.809 -7.245 1.745 1.00 0.00 H new ATOM 0 HA ASN A 59 -8.478 -5.951 2.438 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -6.317 -4.269 3.770 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -8.013 -4.317 4.207 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -5.491 -6.814 6.016 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -5.069 -5.314 5.185 1.00 0.00 H new ATOM 881 N CYS A 60 -7.879 -4.466 0.189 1.00 0.00 N ATOM 882 CA CYS A 60 -8.064 -3.409 -0.799 1.00 0.00 C ATOM 883 C CYS A 60 -9.210 -2.485 -0.400 1.00 0.00 C ATOM 884 O CYS A 60 -10.355 -2.909 -0.240 1.00 0.00 O ATOM 885 CB CYS A 60 -8.338 -4.014 -2.178 1.00 0.00 C ATOM 886 SG CYS A 60 -8.310 -2.804 -3.539 1.00 0.00 S ATOM 0 H CYS A 60 -7.879 -5.410 -0.198 1.00 0.00 H new ATOM 0 HA CYS A 60 -7.147 -2.822 -0.842 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -7.596 -4.787 -2.378 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -9.312 -4.504 -2.161 1.00 0.00 H new ATOM 0 HG CYS A 60 -7.374 -3.122 -4.383 1.00 0.00 H new ATOM 891 N PRO A 61 -8.897 -1.191 -0.235 1.00 0.00 N ATOM 892 CA PRO A 61 -9.887 -0.180 0.147 1.00 0.00 C ATOM 893 C PRO A 61 -10.887 0.103 -0.969 1.00 0.00 C ATOM 894 O PRO A 61 -12.049 0.417 -0.710 1.00 0.00 O ATOM 895 CB PRO A 61 -9.036 1.061 0.429 1.00 0.00 C ATOM 896 CG PRO A 61 -7.802 0.867 -0.383 1.00 0.00 C ATOM 897 CD PRO A 61 -7.553 -0.616 -0.410 1.00 0.00 C ATOM 0 HA PRO A 61 -10.491 -0.502 0.995 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -9.559 1.973 0.142 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -8.802 1.148 1.490 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.933 1.259 -1.392 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -6.957 1.397 0.058 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -7.101 -0.930 -1.351 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.877 -0.925 0.387 1.00 0.00 H new ATOM 905 N TYR A 62 -10.429 -0.010 -2.211 1.00 0.00 N ATOM 906 CA TYR A 62 -11.283 0.235 -3.366 1.00 0.00 C ATOM 907 C TYR A 62 -12.635 -0.453 -3.201 1.00 0.00 C ATOM 908 O TYR A 62 -12.820 -1.274 -2.303 1.00 0.00 O ATOM 909 CB TYR A 62 -10.601 -0.256 -4.645 1.00 0.00 C ATOM 910 CG TYR A 62 -10.629 0.751 -5.772 1.00 0.00 C ATOM 911 CD1 TYR A 62 -10.215 2.062 -5.569 1.00 0.00 C ATOM 912 CD2 TYR A 62 -11.072 0.393 -7.039 1.00 0.00 C ATOM 913 CE1 TYR A 62 -10.239 2.986 -6.595 1.00 0.00 C ATOM 914 CE2 TYR A 62 -11.098 1.310 -8.072 1.00 0.00 C ATOM 915 CZ TYR A 62 -10.681 2.605 -7.845 1.00 0.00 C ATOM 916 OH TYR A 62 -10.708 3.522 -8.871 1.00 0.00 O ATOM 0 H TYR A 62 -9.470 -0.270 -2.443 1.00 0.00 H new ATOM 0 HA TYR A 62 -11.450 1.310 -3.440 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -9.565 -0.508 -4.420 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -11.087 -1.173 -4.977 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -9.868 2.364 -4.592 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -11.402 -0.619 -7.220 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -9.914 4.001 -6.420 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -11.443 1.014 -9.052 1.00 0.00 H new ATOM 0 HH TYR A 62 -11.044 3.092 -9.685 1.00 0.00 H new ATOM 926 N ASP A 63 -13.576 -0.111 -4.074 1.00 0.00 N ATOM 927 CA ASP A 63 -14.911 -0.696 -4.027 1.00 0.00 C ATOM 928 C ASP A 63 -15.372 -1.110 -5.421 1.00 0.00 C ATOM 929 O ASP A 63 -16.515 -1.525 -5.610 1.00 0.00 O ATOM 930 CB ASP A 63 -15.904 0.296 -3.422 1.00 0.00 C ATOM 931 CG ASP A 63 -16.036 0.139 -1.919 1.00 0.00 C ATOM 932 OD1 ASP A 63 -16.668 -0.843 -1.479 1.00 0.00 O ATOM 933 OD2 ASP A 63 -15.508 1.000 -1.184 1.00 0.00 O ATOM 0 H ASP A 63 -13.439 0.568 -4.823 1.00 0.00 H new ATOM 0 HA ASP A 63 -14.869 -1.586 -3.399 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -15.584 1.312 -3.652 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -16.880 0.157 -3.886 1.00 0.00 H new