USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 206 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 Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot -19:sc= 0.993 USER MOD Single : A 40 LYS NZ :NH3+ 161:sc= -0.0421 (180deg=-0.489) USER MOD Single : A 42 HIS : no HE2:sc= -0.0343 K(o=-0.034,f=-0.67) USER MOD Single : A 44 SER OG : rot -115:sc= 1.09 USER MOD Single : A 48 ASN : amide:sc= -1.28! K(o=-1.3!,f=-0.066) USER MOD ----------------------------------------------------------------- ATOM 350 N PRO A 26 39.472 -1.282 5.224 1.00 1.00 N ATOM 351 CA PRO A 26 40.240 -2.115 4.248 1.00 1.00 C ATOM 352 C PRO A 26 40.750 -1.288 3.068 1.00 1.00 C ATOM 353 O PRO A 26 41.904 -1.414 2.658 1.00 1.00 O ATOM 354 CB PRO A 26 39.226 -3.163 3.778 1.00 1.00 C ATOM 355 CG PRO A 26 38.185 -3.218 4.847 1.00 1.00 C ATOM 356 CD PRO A 26 38.120 -1.817 5.456 1.00 1.00 C ATOM 0 HA PRO A 26 41.131 -2.553 4.699 1.00 1.00 H new ATOM 0 HB2 PRO A 26 38.789 -2.884 2.819 1.00 1.00 H new ATOM 0 HB3 PRO A 26 39.700 -4.135 3.642 1.00 1.00 H new ATOM 0 HG2 PRO A 26 37.219 -3.508 4.434 1.00 1.00 H new ATOM 0 HG3 PRO A 26 38.443 -3.959 5.603 1.00 1.00 H new ATOM 0 HD2 PRO A 26 37.357 -1.205 4.975 1.00 1.00 H new ATOM 0 HD3 PRO A 26 37.878 -1.851 6.518 1.00 1.00 H new ATOM 364 N VAL A 27 39.889 -0.412 2.559 1.00 1.00 N ATOM 365 CA VAL A 27 40.255 0.473 1.457 1.00 1.00 C ATOM 366 C VAL A 27 41.318 1.464 1.922 1.00 1.00 C ATOM 367 O VAL A 27 42.296 1.727 1.220 1.00 1.00 O ATOM 368 CB VAL A 27 39.011 1.228 0.988 1.00 1.00 C ATOM 369 CG1 VAL A 27 39.400 2.305 -0.027 1.00 1.00 C ATOM 370 CG2 VAL A 27 38.031 0.239 0.349 1.00 1.00 C ATOM 0 H VAL A 27 38.932 -0.296 2.892 1.00 1.00 H new ATOM 0 HA VAL A 27 40.658 -0.115 0.632 1.00 1.00 H new ATOM 0 HB VAL A 27 38.538 1.710 1.844 1.00 1.00 H new ATOM 0 HG11 VAL A 27 38.506 2.836 -0.354 1.00 1.00 H new ATOM 0 HG12 VAL A 27 40.091 3.009 0.436 1.00 1.00 H new ATOM 0 HG13 VAL A 27 39.880 1.838 -0.887 1.00 1.00 H new ATOM 0 HG21 VAL A 27 37.142 0.773 0.013 1.00 1.00 H new ATOM 0 HG22 VAL A 27 38.507 -0.246 -0.503 1.00 1.00 H new ATOM 0 HG23 VAL A 27 37.745 -0.515 1.082 1.00 1.00 H new ATOM 380 N LEU A 28 41.107 2.007 3.114 1.00 1.00 N ATOM 381 CA LEU A 28 42.036 2.976 3.689 1.00 1.00 C ATOM 382 C LEU A 28 43.402 2.338 3.909 1.00 1.00 C ATOM 383 O LEU A 28 44.434 2.963 3.663 1.00 1.00 O ATOM 384 CB LEU A 28 41.494 3.510 5.019 1.00 1.00 C ATOM 385 CG LEU A 28 40.272 4.402 4.767 1.00 1.00 C ATOM 386 CD1 LEU A 28 39.611 4.740 6.103 1.00 1.00 C ATOM 387 CD2 LEU A 28 40.687 5.705 4.067 1.00 1.00 C ATOM 0 H LEU A 28 40.302 1.794 3.703 1.00 1.00 H new ATOM 0 HA LEU A 28 42.141 3.805 2.990 1.00 1.00 H new ATOM 0 HB2 LEU A 28 41.220 2.679 5.669 1.00 1.00 H new ATOM 0 HB3 LEU A 28 42.268 4.077 5.535 1.00 1.00 H new ATOM 0 HG LEU A 28 39.573 3.865 4.125 1.00 1.00 H new ATOM 0 HD11 LEU A 28 38.742 5.374 5.929 1.00 1.00 H new ATOM 0 HD12 LEU A 28 39.296 3.820 6.596 1.00 1.00 H new ATOM 0 HD13 LEU A 28 40.323 5.267 6.738 1.00 1.00 H new ATOM 0 HD21 LEU A 28 39.806 6.324 3.897 1.00 1.00 H new ATOM 0 HD22 LEU A 28 41.395 6.246 4.695 1.00 1.00 H new ATOM 0 HD23 LEU A 28 41.156 5.471 3.111 1.00 1.00 H new ATOM 399 N GLN A 29 43.403 1.093 4.374 1.00 1.00 N ATOM 400 CA GLN A 29 44.654 0.391 4.616 1.00 1.00 C ATOM 401 C GLN A 29 45.402 0.185 3.298 1.00 1.00 C ATOM 402 O GLN A 29 46.618 0.361 3.243 1.00 1.00 O ATOM 403 CB GLN A 29 44.383 -0.958 5.299 1.00 1.00 C ATOM 404 CG GLN A 29 45.707 -1.652 5.631 1.00 1.00 C ATOM 405 CD GLN A 29 45.431 -3.001 6.288 1.00 1.00 C ATOM 406 OE1 GLN A 29 44.823 -3.879 5.675 1.00 1.00 O ATOM 407 NE2 GLN A 29 45.837 -3.216 7.510 1.00 1.00 N ATOM 0 H GLN A 29 42.562 0.557 4.588 1.00 1.00 H new ATOM 0 HA GLN A 29 45.276 0.993 5.279 1.00 1.00 H new ATOM 0 HB2 GLN A 29 43.805 -0.804 6.210 1.00 1.00 H new ATOM 0 HB3 GLN A 29 43.784 -1.592 4.645 1.00 1.00 H new ATOM 0 HG2 GLN A 29 46.293 -1.792 4.723 1.00 1.00 H new ATOM 0 HG3 GLN A 29 46.299 -1.026 6.299 1.00 1.00 H new ATOM 0 HE21 GLN A 29 46.340 -2.487 8.016 1.00 1.00 H new ATOM 0 HE22 GLN A 29 45.651 -4.113 7.959 1.00 1.00 H new ATOM 416 N GLU A 30 44.677 -0.166 2.229 1.00 1.00 N ATOM 417 CA GLU A 30 45.316 -0.360 0.926 1.00 1.00 C ATOM 418 C GLU A 30 45.838 0.967 0.387 1.00 1.00 C ATOM 419 O GLU A 30 46.948 1.020 -0.143 1.00 1.00 O ATOM 420 CB GLU A 30 44.331 -0.987 -0.072 1.00 1.00 C ATOM 421 CG GLU A 30 44.040 -2.430 0.352 1.00 1.00 C ATOM 422 CD GLU A 30 42.975 -3.051 -0.547 1.00 1.00 C ATOM 423 OE1 GLU A 30 42.535 -2.380 -1.465 1.00 1.00 O ATOM 424 OE2 GLU A 30 42.612 -4.190 -0.298 1.00 1.00 O ATOM 0 H GLU A 30 43.669 -0.318 2.240 1.00 1.00 H new ATOM 0 HA GLU A 30 46.157 -1.041 1.056 1.00 1.00 H new ATOM 0 HB2 GLU A 30 43.407 -0.410 -0.101 1.00 1.00 H new ATOM 0 HB3 GLU A 30 44.751 -0.968 -1.078 1.00 1.00 H new ATOM 0 HG2 GLU A 30 44.955 -3.021 0.302 1.00 1.00 H new ATOM 0 HG3 GLU A 30 43.704 -2.449 1.389 1.00 1.00 H new ATOM 431 N ILE A 31 45.071 2.039 0.545 1.00 1.00 N ATOM 432 CA ILE A 31 45.526 3.346 0.085 1.00 1.00 C ATOM 433 C ILE A 31 46.770 3.767 0.869 1.00 1.00 C ATOM 434 O ILE A 31 47.737 4.256 0.288 1.00 1.00 O ATOM 435 CB ILE A 31 44.425 4.389 0.291 1.00 1.00 C ATOM 436 CG1 ILE A 31 43.257 4.108 -0.661 1.00 1.00 C ATOM 437 CG2 ILE A 31 44.986 5.787 0.023 1.00 1.00 C ATOM 438 CD1 ILE A 31 42.065 4.988 -0.280 1.00 1.00 C ATOM 0 H ILE A 31 44.148 2.032 0.980 1.00 1.00 H new ATOM 0 HA ILE A 31 45.766 3.279 -0.976 1.00 1.00 H new ATOM 0 HB ILE A 31 44.067 4.335 1.319 1.00 1.00 H new ATOM 0 HG12 ILE A 31 43.556 4.308 -1.690 1.00 1.00 H new ATOM 0 HG13 ILE A 31 42.977 3.056 -0.609 1.00 1.00 H new ATOM 0 HG21 ILE A 31 44.201 6.529 0.170 1.00 1.00 H new ATOM 0 HG22 ILE A 31 45.808 5.987 0.711 1.00 1.00 H new ATOM 0 HG23 ILE A 31 45.350 5.843 -1.003 1.00 1.00 H new ATOM 0 HD11 ILE A 31 41.234 4.788 -0.957 1.00 1.00 H new ATOM 0 HD12 ILE A 31 41.761 4.766 0.743 1.00 1.00 H new ATOM 0 HD13 ILE A 31 42.349 6.038 -0.354 1.00 1.00 H new ATOM 450 N TYR A 32 46.744 3.568 2.185 1.00 1.00 N ATOM 451 CA TYR A 32 47.882 3.929 3.029 1.00 1.00 C ATOM 452 C TYR A 32 49.123 3.137 2.621 1.00 1.00 C ATOM 453 O TYR A 32 50.207 3.700 2.471 1.00 1.00 O ATOM 454 CB TYR A 32 47.542 3.659 4.499 1.00 1.00 C ATOM 455 CG TYR A 32 48.750 3.928 5.365 1.00 1.00 C ATOM 456 CD1 TYR A 32 49.052 5.233 5.778 1.00 1.00 C ATOM 457 CD2 TYR A 32 49.571 2.865 5.755 1.00 1.00 C ATOM 458 CE1 TYR A 32 50.177 5.471 6.578 1.00 1.00 C ATOM 459 CE2 TYR A 32 50.694 3.103 6.554 1.00 1.00 C ATOM 460 CZ TYR A 32 50.997 4.406 6.965 1.00 1.00 C ATOM 461 OH TYR A 32 52.107 4.640 7.751 1.00 1.00 O ATOM 0 H TYR A 32 45.955 3.162 2.687 1.00 1.00 H new ATOM 0 HA TYR A 32 48.094 4.990 2.900 1.00 1.00 H new ATOM 0 HB2 TYR A 32 46.712 4.292 4.811 1.00 1.00 H new ATOM 0 HB3 TYR A 32 47.218 2.625 4.622 1.00 1.00 H new ATOM 0 HD1 TYR A 32 48.418 6.055 5.480 1.00 1.00 H new ATOM 0 HD2 TYR A 32 49.338 1.859 5.439 1.00 1.00 H new ATOM 0 HE1 TYR A 32 50.411 6.476 6.896 1.00 1.00 H new ATOM 0 HE2 TYR A 32 51.327 2.281 6.854 1.00 1.00 H new ATOM 0 HH TYR A 32 52.566 3.793 7.930 1.00 1.00 H new ATOM 471 N LEU A 33 48.956 1.834 2.434 1.00 1.00 N ATOM 472 CA LEU A 33 50.076 0.983 2.032 1.00 1.00 C ATOM 473 C LEU A 33 50.604 1.413 0.660 1.00 1.00 C ATOM 474 O LEU A 33 51.812 1.526 0.444 1.00 1.00 O ATOM 475 CB LEU A 33 49.596 -0.478 1.971 1.00 1.00 C ATOM 476 CG LEU A 33 50.734 -1.414 1.529 1.00 1.00 C ATOM 477 CD1 LEU A 33 51.906 -1.300 2.503 1.00 1.00 C ATOM 478 CD2 LEU A 33 50.237 -2.868 1.519 1.00 1.00 C ATOM 0 H LEU A 33 48.069 1.345 2.552 1.00 1.00 H new ATOM 0 HA LEU A 33 50.882 1.079 2.759 1.00 1.00 H new ATOM 0 HB2 LEU A 33 49.228 -0.785 2.950 1.00 1.00 H new ATOM 0 HB3 LEU A 33 48.761 -0.561 1.276 1.00 1.00 H new ATOM 0 HG LEU A 33 51.057 -1.127 0.528 1.00 1.00 H new ATOM 0 HD11 LEU A 33 52.709 -1.965 2.185 1.00 1.00 H new ATOM 0 HD12 LEU A 33 52.269 -0.272 2.516 1.00 1.00 H new ATOM 0 HD13 LEU A 33 51.577 -1.581 3.503 1.00 1.00 H new ATOM 0 HD21 LEU A 33 51.047 -3.527 1.205 1.00 1.00 H new ATOM 0 HD22 LEU A 33 49.909 -3.147 2.520 1.00 1.00 H new ATOM 0 HD23 LEU A 33 49.402 -2.962 0.824 1.00 1.00 H new ATOM 490 N SER A 34 49.679 1.675 -0.252 1.00 1.00 N ATOM 491 CA SER A 34 50.035 2.115 -1.592 1.00 1.00 C ATOM 492 C SER A 34 50.712 3.481 -1.562 1.00 1.00 C ATOM 493 O SER A 34 51.698 3.715 -2.261 1.00 1.00 O ATOM 494 CB SER A 34 48.783 2.198 -2.450 1.00 1.00 C ATOM 495 OG SER A 34 49.148 2.578 -3.767 1.00 1.00 O ATOM 0 H SER A 34 48.676 1.590 -0.088 1.00 1.00 H new ATOM 0 HA SER A 34 50.733 1.391 -2.013 1.00 1.00 H new ATOM 0 HB2 SER A 34 48.272 1.235 -2.464 1.00 1.00 H new ATOM 0 HB3 SER A 34 48.086 2.922 -2.029 1.00 1.00 H new ATOM 0 HG SER A 34 48.345 2.632 -4.326 1.00 1.00 H new ATOM 501 N GLY A 35 50.165 4.389 -0.758 1.00 1.00 N ATOM 502 CA GLY A 35 50.712 5.735 -0.655 1.00 1.00 C ATOM 503 C GLY A 35 52.124 5.703 -0.094 1.00 1.00 C ATOM 504 O GLY A 35 52.965 6.510 -0.486 1.00 1.00 O ATOM 0 H GLY A 35 49.348 4.217 -0.172 1.00 1.00 H new ATOM 0 HA2 GLY A 35 50.717 6.206 -1.638 1.00 1.00 H new ATOM 0 HA3 GLY A 35 50.075 6.343 -0.013 1.00 1.00 H new ATOM 508 N LEU A 36 52.401 4.776 0.815 1.00 1.00 N ATOM 509 CA LEU A 36 53.734 4.670 1.393 1.00 1.00 C ATOM 510 C LEU A 36 54.744 4.328 0.304 1.00 1.00 C ATOM 511 O LEU A 36 55.846 4.875 0.279 1.00 1.00 O ATOM 512 CB LEU A 36 53.758 3.582 2.465 1.00 1.00 C ATOM 513 CG LEU A 36 55.148 3.482 3.106 1.00 1.00 C ATOM 514 CD1 LEU A 36 55.535 4.818 3.751 1.00 1.00 C ATOM 515 CD2 LEU A 36 55.108 2.401 4.185 1.00 1.00 C ATOM 0 H LEU A 36 51.728 4.094 1.165 1.00 1.00 H new ATOM 0 HA LEU A 36 53.996 5.626 1.846 1.00 1.00 H new ATOM 0 HB2 LEU A 36 53.014 3.803 3.231 1.00 1.00 H new ATOM 0 HB3 LEU A 36 53.486 2.623 2.023 1.00 1.00 H new ATOM 0 HG LEU A 36 55.883 3.234 2.340 1.00 1.00 H new ATOM 0 HD11 LEU A 36 56.524 4.732 4.202 1.00 1.00 H new ATOM 0 HD12 LEU A 36 55.550 5.598 2.990 1.00 1.00 H new ATOM 0 HD13 LEU A 36 54.807 5.075 4.520 1.00 1.00 H new ATOM 0 HD21 LEU A 36 56.089 2.316 4.652 1.00 1.00 H new ATOM 0 HD22 LEU A 36 54.369 2.668 4.940 1.00 1.00 H new ATOM 0 HD23 LEU A 36 54.837 1.446 3.734 1.00 1.00 H new ATOM 527 N ARG A 37 54.373 3.415 -0.585 1.00 1.00 N ATOM 528 CA ARG A 37 55.277 3.012 -1.656 1.00 1.00 C ATOM 529 C ARG A 37 55.589 4.190 -2.582 1.00 1.00 C ATOM 530 O ARG A 37 56.737 4.380 -2.990 1.00 1.00 O ATOM 531 CB ARG A 37 54.657 1.872 -2.469 1.00 1.00 C ATOM 532 CG ARG A 37 54.645 0.578 -1.644 1.00 1.00 C ATOM 533 CD ARG A 37 53.976 -0.534 -2.452 1.00 1.00 C ATOM 534 NE ARG A 37 53.984 -1.772 -1.690 1.00 1.00 N ATOM 535 CZ ARG A 37 54.999 -2.627 -1.777 1.00 1.00 C ATOM 536 NH1 ARG A 37 56.037 -2.352 -2.524 1.00 1.00 N ATOM 537 NH2 ARG A 37 54.960 -3.745 -1.110 1.00 1.00 N ATOM 0 H ARG A 37 53.467 2.946 -0.588 1.00 1.00 H new ATOM 0 HA ARG A 37 56.207 2.670 -1.201 1.00 1.00 H new ATOM 0 HB2 ARG A 37 53.640 2.135 -2.761 1.00 1.00 H new ATOM 0 HB3 ARG A 37 55.224 1.721 -3.388 1.00 1.00 H new ATOM 0 HG2 ARG A 37 55.664 0.291 -1.383 1.00 1.00 H new ATOM 0 HG3 ARG A 37 54.109 0.735 -0.708 1.00 1.00 H new ATOM 0 HD2 ARG A 37 52.951 -0.253 -2.695 1.00 1.00 H new ATOM 0 HD3 ARG A 37 54.501 -0.675 -3.397 1.00 1.00 H new ATOM 0 HE ARG A 37 53.197 -1.989 -1.078 1.00 1.00 H new ATOM 0 HH11 ARG A 37 56.072 -1.476 -3.045 1.00 1.00 H new ATOM 0 HH12 ARG A 37 56.811 -3.013 -2.585 1.00 1.00 H new ATOM 0 HH21 ARG A 37 54.154 -3.962 -0.524 1.00 1.00 H new ATOM 0 HH22 ARG A 37 55.736 -4.404 -1.173 1.00 1.00 H new ATOM 551 N SER A 38 54.572 4.993 -2.882 1.00 1.00 N ATOM 552 CA SER A 38 54.750 6.176 -3.727 1.00 1.00 C ATOM 553 C SER A 38 55.534 7.267 -2.992 1.00 1.00 C ATOM 554 O SER A 38 56.295 8.025 -3.602 1.00 1.00 O ATOM 555 CB SER A 38 53.385 6.716 -4.155 1.00 1.00 C ATOM 556 OG SER A 38 52.623 7.047 -3.004 1.00 1.00 O ATOM 0 H SER A 38 53.617 4.849 -2.555 1.00 1.00 H new ATOM 0 HA SER A 38 55.320 5.883 -4.609 1.00 1.00 H new ATOM 0 HB2 SER A 38 53.512 7.596 -4.785 1.00 1.00 H new ATOM 0 HB3 SER A 38 52.858 5.971 -4.751 1.00 1.00 H new ATOM 0 HG SER A 38 53.000 6.594 -2.221 1.00 1.00 H new ATOM 562 N TRP A 39 55.323 7.347 -1.682 1.00 1.00 N ATOM 563 CA TRP A 39 55.984 8.351 -0.848 1.00 1.00 C ATOM 564 C TRP A 39 57.505 8.205 -0.855 1.00 1.00 C ATOM 565 O TRP A 39 58.227 9.198 -0.803 1.00 1.00 O ATOM 566 CB TRP A 39 55.460 8.262 0.589 1.00 1.00 C ATOM 567 CG TRP A 39 54.689 9.500 0.912 1.00 1.00 C ATOM 568 CD1 TRP A 39 54.967 10.357 1.923 1.00 1.00 C ATOM 569 CD2 TRP A 39 53.522 10.038 0.231 1.00 1.00 C ATOM 570 NE1 TRP A 39 54.036 11.381 1.911 1.00 1.00 N ATOM 571 CE2 TRP A 39 53.123 11.228 0.884 1.00 1.00 C ATOM 572 CE3 TRP A 39 52.777 9.607 -0.878 1.00 1.00 C ATOM 573 CZ2 TRP A 39 52.023 11.965 0.451 1.00 1.00 C ATOM 574 CZ3 TRP A 39 51.668 10.345 -1.319 1.00 1.00 C ATOM 575 CH2 TRP A 39 51.292 11.523 -0.655 1.00 1.00 C ATOM 0 H TRP A 39 54.696 6.726 -1.171 1.00 1.00 H new ATOM 0 HA TRP A 39 55.749 9.328 -1.271 1.00 1.00 H new ATOM 0 HB2 TRP A 39 54.824 7.384 0.702 1.00 1.00 H new ATOM 0 HB3 TRP A 39 56.291 8.146 1.285 1.00 1.00 H new ATOM 0 HD1 TRP A 39 55.782 10.258 2.624 1.00 1.00 H new ATOM 0 HE1 TRP A 39 54.025 12.153 2.577 1.00 1.00 H new ATOM 0 HE3 TRP A 39 53.059 8.702 -1.395 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 51.737 12.870 0.966 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 51.101 10.005 -2.173 1.00 1.00 H new ATOM 0 HH2 TRP A 39 50.438 12.088 -0.999 1.00 1.00 H new ATOM 586 N LYS A 40 57.998 6.974 -0.905 1.00 1.00 N ATOM 587 CA LYS A 40 59.439 6.760 -0.896 1.00 1.00 C ATOM 588 C LYS A 40 60.098 7.519 -2.039 1.00 1.00 C ATOM 589 O LYS A 40 61.162 8.112 -1.846 1.00 1.00 O ATOM 590 CB LYS A 40 59.745 5.271 -1.055 1.00 1.00 C ATOM 591 CG LYS A 40 61.256 5.053 -0.934 1.00 1.00 C ATOM 592 CD LYS A 40 61.575 3.563 -1.046 1.00 1.00 C ATOM 593 CE LYS A 40 63.091 3.354 -0.936 1.00 1.00 C ATOM 594 NZ LYS A 40 63.571 3.798 0.405 1.00 1.00 N ATOM 0 H LYS A 40 57.435 6.125 -0.951 1.00 1.00 H new ATOM 0 HA LYS A 40 59.832 7.123 0.054 1.00 1.00 H new ATOM 0 HB2 LYS A 40 59.220 4.696 -0.292 1.00 1.00 H new ATOM 0 HB3 LYS A 40 59.390 4.916 -2.022 1.00 1.00 H new ATOM 0 HG2 LYS A 40 61.776 5.605 -1.717 1.00 1.00 H new ATOM 0 HG3 LYS A 40 61.613 5.440 0.020 1.00 1.00 H new ATOM 0 HD2 LYS A 40 61.063 3.011 -0.258 1.00 1.00 H new ATOM 0 HD3 LYS A 40 61.212 3.173 -1.997 1.00 1.00 H new ATOM 0 HE2 LYS A 40 63.333 2.302 -1.088 1.00 1.00 H new ATOM 0 HE3 LYS A 40 63.602 3.915 -1.718 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 64.500 3.373 0.599 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 63.655 4.835 0.418 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 62.893 3.497 1.134 1.00 1.00 H new ATOM 608 N ARG A 41 59.516 7.499 -3.222 1.00 1.00 N ATOM 609 CA ARG A 41 60.149 8.198 -4.332 1.00 1.00 C ATOM 610 C ARG A 41 60.248 9.691 -4.031 1.00 1.00 C ATOM 611 O ARG A 41 61.268 10.345 -4.252 1.00 1.00 O ATOM 612 CB ARG A 41 59.340 7.981 -5.610 1.00 1.00 C ATOM 613 CG ARG A 41 60.075 8.628 -6.785 1.00 1.00 C ATOM 614 CD ARG A 41 59.288 8.420 -8.077 1.00 1.00 C ATOM 615 NE ARG A 41 58.029 9.146 -8.025 1.00 1.00 N ATOM 616 CZ ARG A 41 57.176 9.099 -9.041 1.00 1.00 C ATOM 617 NH1 ARG A 41 57.442 8.349 -10.080 1.00 1.00 N ATOM 618 NH2 ARG A 41 56.079 9.801 -8.998 1.00 1.00 N ATOM 0 H ARG A 41 58.639 7.026 -3.440 1.00 1.00 H new ATOM 0 HA ARG A 41 61.154 7.800 -4.469 1.00 1.00 H new ATOM 0 HB2 ARG A 41 59.205 6.915 -5.793 1.00 1.00 H new ATOM 0 HB3 ARG A 41 58.346 8.415 -5.504 1.00 1.00 H new ATOM 0 HG2 ARG A 41 60.207 9.694 -6.599 1.00 1.00 H new ATOM 0 HG3 ARG A 41 61.071 8.196 -6.883 1.00 1.00 H new ATOM 0 HD2 ARG A 41 59.877 8.761 -8.928 1.00 1.00 H new ATOM 0 HD3 ARG A 41 59.097 7.357 -8.227 1.00 1.00 H new ATOM 0 HE ARG A 41 57.799 9.698 -7.198 1.00 1.00 H new ATOM 0 HH11 ARG A 41 58.303 7.803 -10.108 1.00 1.00 H new ATOM 0 HH12 ARG A 41 56.788 8.311 -10.862 1.00 1.00 H new ATOM 0 HH21 ARG A 41 55.878 10.384 -8.186 1.00 1.00 H new ATOM 0 HH22 ARG A 41 55.421 9.767 -9.777 1.00 1.00 H new ATOM 632 N HIS A 42 59.134 10.183 -3.513 1.00 1.00 N ATOM 633 CA HIS A 42 58.988 11.582 -3.131 1.00 1.00 C ATOM 634 C HIS A 42 59.884 11.908 -1.934 1.00 1.00 C ATOM 635 O HIS A 42 60.424 13.010 -1.826 1.00 1.00 O ATOM 636 CB HIS A 42 57.526 11.859 -2.778 1.00 1.00 C ATOM 637 CG HIS A 42 56.672 11.810 -4.018 1.00 1.00 C ATOM 638 ND1 HIS A 42 55.291 11.866 -3.951 1.00 1.00 N ATOM 639 CD2 HIS A 42 56.978 11.738 -5.358 1.00 1.00 C ATOM 640 CE1 HIS A 42 54.819 11.836 -5.207 1.00 1.00 C ATOM 641 NE2 HIS A 42 55.804 11.763 -6.105 1.00 1.00 N ATOM 0 H HIS A 42 58.300 9.621 -3.344 1.00 1.00 H new ATOM 0 HA HIS A 42 59.289 12.212 -3.968 1.00 1.00 H new ATOM 0 HB2 HIS A 42 57.173 11.123 -2.056 1.00 1.00 H new ATOM 0 HB3 HIS A 42 57.438 12.837 -2.305 1.00 1.00 H new ATOM 0 HD1 HIS A 42 54.732 11.920 -3.100 1.00 1.00 H new ATOM 0 HD2 HIS A 42 57.975 11.672 -5.767 1.00 1.00 H new ATOM 0 HE1 HIS A 42 53.770 11.867 -5.460 1.00 1.00 H new ATOM 649 N LEU A 43 60.052 10.932 -1.052 1.00 1.00 N ATOM 650 CA LEU A 43 60.896 11.076 0.134 1.00 1.00 C ATOM 651 C LEU A 43 62.362 10.845 -0.198 1.00 1.00 C ATOM 652 O LEU A 43 63.217 10.948 0.679 1.00 1.00 O ATOM 653 CB LEU A 43 60.478 10.137 1.261 1.00 1.00 C ATOM 654 CG LEU A 43 59.117 10.548 1.827 1.00 1.00 C ATOM 655 CD1 LEU A 43 58.678 9.489 2.829 1.00 1.00 C ATOM 656 CD2 LEU A 43 59.214 11.904 2.543 1.00 1.00 C ATOM 0 H LEU A 43 59.609 10.017 -1.135 1.00 1.00 H new ATOM 0 HA LEU A 43 60.762 12.102 0.478 1.00 1.00 H new ATOM 0 HB2 LEU A 43 60.429 9.113 0.890 1.00 1.00 H new ATOM 0 HB3 LEU A 43 61.227 10.154 2.052 1.00 1.00 H new ATOM 0 HG LEU A 43 58.399 10.636 1.012 1.00 1.00 H new ATOM 0 HD11 LEU A 43 57.709 9.762 3.246 1.00 1.00 H new ATOM 0 HD12 LEU A 43 58.599 8.524 2.328 1.00 1.00 H new ATOM 0 HD13 LEU A 43 59.412 9.421 3.632 1.00 1.00 H new ATOM 0 HD21 LEU A 43 58.236 12.178 2.938 1.00 1.00 H new ATOM 0 HD22 LEU A 43 59.929 11.832 3.363 1.00 1.00 H new ATOM 0 HD23 LEU A 43 59.546 12.665 1.837 1.00 1.00 H new ATOM 668 N SER A 44 62.653 10.469 -1.436 1.00 1.00 N ATOM 669 CA SER A 44 64.024 10.159 -1.823 1.00 1.00 C ATOM 670 C SER A 44 64.999 11.271 -1.445 1.00 1.00 C ATOM 671 O SER A 44 66.086 10.975 -0.950 1.00 1.00 O ATOM 672 CB SER A 44 64.080 9.943 -3.334 1.00 1.00 C ATOM 673 OG SER A 44 63.600 11.112 -3.991 1.00 1.00 O ATOM 0 H SER A 44 61.966 10.372 -2.184 1.00 1.00 H new ATOM 0 HA SER A 44 64.322 9.258 -1.287 1.00 1.00 H new ATOM 0 HB2 SER A 44 65.103 9.730 -3.646 1.00 1.00 H new ATOM 0 HB3 SER A 44 63.475 9.080 -3.613 1.00 1.00 H new ATOM 0 HG SER A 44 62.771 10.901 -4.470 1.00 1.00 H new ATOM 679 N ARG A 45 64.657 12.533 -1.686 1.00 1.00 N ATOM 680 CA ARG A 45 65.596 13.608 -1.357 1.00 1.00 C ATOM 681 C ARG A 45 65.908 13.635 0.141 1.00 1.00 C ATOM 682 O ARG A 45 67.074 13.651 0.539 1.00 1.00 O ATOM 683 CB ARG A 45 65.014 14.959 -1.804 1.00 1.00 C ATOM 684 CG ARG A 45 66.023 16.092 -1.542 1.00 1.00 C ATOM 685 CD ARG A 45 65.429 17.434 -1.997 1.00 1.00 C ATOM 686 NE ARG A 45 66.426 18.504 -1.907 1.00 1.00 N ATOM 687 CZ ARG A 45 66.152 19.738 -2.328 1.00 1.00 C ATOM 688 NH1 ARG A 45 64.985 20.002 -2.858 1.00 1.00 N ATOM 689 NH2 ARG A 45 67.050 20.684 -2.217 1.00 1.00 N ATOM 0 H ARG A 45 63.771 12.833 -2.093 1.00 1.00 H new ATOM 0 HA ARG A 45 66.530 13.422 -1.888 1.00 1.00 H new ATOM 0 HB2 ARG A 45 64.766 14.922 -2.865 1.00 1.00 H new ATOM 0 HB3 ARG A 45 64.087 15.158 -1.267 1.00 1.00 H new ATOM 0 HG2 ARG A 45 66.269 16.134 -0.481 1.00 1.00 H new ATOM 0 HG3 ARG A 45 66.952 15.895 -2.077 1.00 1.00 H new ATOM 0 HD2 ARG A 45 65.072 17.349 -3.023 1.00 1.00 H new ATOM 0 HD3 ARG A 45 64.566 17.683 -1.379 1.00 1.00 H new ATOM 0 HE ARG A 45 67.346 18.301 -1.515 1.00 1.00 H new ATOM 0 HH11 ARG A 45 64.287 19.264 -2.948 1.00 1.00 H new ATOM 0 HH12 ARG A 45 64.773 20.946 -3.181 1.00 1.00 H new ATOM 0 HH21 ARG A 45 67.961 20.477 -1.808 1.00 1.00 H new ATOM 0 HH22 ARG A 45 66.839 21.628 -2.540 1.00 1.00 H new ATOM 703 N PHE A 46 64.863 13.637 0.964 1.00 1.00 N ATOM 704 CA PHE A 46 65.029 13.662 2.414 1.00 1.00 C ATOM 705 C PHE A 46 65.692 12.381 2.904 1.00 1.00 C ATOM 706 O PHE A 46 66.552 12.413 3.783 1.00 1.00 O ATOM 707 CB PHE A 46 63.666 13.830 3.084 1.00 1.00 C ATOM 708 CG PHE A 46 63.125 15.201 2.759 1.00 1.00 C ATOM 709 CD1 PHE A 46 63.585 16.324 3.460 1.00 1.00 C ATOM 710 CD2 PHE A 46 62.170 15.350 1.748 1.00 1.00 C ATOM 711 CE1 PHE A 46 63.085 17.596 3.150 1.00 1.00 C ATOM 712 CE2 PHE A 46 61.671 16.620 1.439 1.00 1.00 C ATOM 713 CZ PHE A 46 62.128 17.743 2.140 1.00 1.00 C ATOM 0 H PHE A 46 63.892 13.622 0.651 1.00 1.00 H new ATOM 0 HA PHE A 46 65.671 14.503 2.676 1.00 1.00 H new ATOM 0 HB2 PHE A 46 62.977 13.061 2.735 1.00 1.00 H new ATOM 0 HB3 PHE A 46 63.759 13.708 4.163 1.00 1.00 H new ATOM 0 HD1 PHE A 46 64.324 16.209 4.239 1.00 1.00 H new ATOM 0 HD2 PHE A 46 61.818 14.485 1.206 1.00 1.00 H new ATOM 0 HE1 PHE A 46 63.438 18.462 3.690 1.00 1.00 H new ATOM 0 HE2 PHE A 46 60.933 16.734 0.659 1.00 1.00 H new ATOM 0 HZ PHE A 46 61.742 18.723 1.901 1.00 1.00 H new ATOM 723 N TRP A 47 65.285 11.255 2.322 1.00 1.00 N ATOM 724 CA TRP A 47 65.847 9.961 2.703 1.00 1.00 C ATOM 725 C TRP A 47 67.344 9.912 2.443 1.00 1.00 C ATOM 726 O TRP A 47 68.116 9.433 3.272 1.00 1.00 O ATOM 727 CB TRP A 47 65.175 8.822 1.921 1.00 1.00 C ATOM 728 CG TRP A 47 65.975 7.558 2.085 1.00 1.00 C ATOM 729 CD1 TRP A 47 66.695 6.950 1.106 1.00 1.00 C ATOM 730 CD2 TRP A 47 66.156 6.743 3.283 1.00 1.00 C ATOM 731 NE1 TRP A 47 67.296 5.818 1.628 1.00 1.00 N ATOM 732 CE2 TRP A 47 66.996 5.649 2.962 1.00 1.00 C ATOM 733 CE3 TRP A 47 65.677 6.843 4.603 1.00 1.00 C ATOM 734 CZ2 TRP A 47 67.350 4.692 3.913 1.00 1.00 C ATOM 735 CZ3 TRP A 47 66.031 5.879 5.563 1.00 1.00 C ATOM 736 CH2 TRP A 47 66.867 4.807 5.218 1.00 1.00 C ATOM 0 H TRP A 47 64.575 11.212 1.591 1.00 1.00 H new ATOM 0 HA TRP A 47 65.662 9.834 3.770 1.00 1.00 H new ATOM 0 HB2 TRP A 47 64.158 8.670 2.282 1.00 1.00 H new ATOM 0 HB3 TRP A 47 65.103 9.085 0.866 1.00 1.00 H new ATOM 0 HD1 TRP A 47 66.784 7.294 0.086 1.00 1.00 H new ATOM 0 HE1 TRP A 47 67.889 5.186 1.090 1.00 1.00 H new ATOM 0 HE3 TRP A 47 65.034 7.665 4.880 1.00 1.00 H new ATOM 0 HZ2 TRP A 47 67.993 3.868 3.642 1.00 1.00 H new ATOM 0 HZ3 TRP A 47 65.657 5.964 6.573 1.00 1.00 H new ATOM 0 HH2 TRP A 47 67.137 4.071 5.961 1.00 1.00 H new ATOM 747 N ASN A 48 67.749 10.407 1.281 1.00 1.00 N ATOM 748 CA ASN A 48 69.159 10.407 0.916 1.00 1.00 C ATOM 749 C ASN A 48 69.975 11.275 1.871 1.00 1.00 C ATOM 750 O ASN A 48 71.082 10.909 2.262 1.00 1.00 O ATOM 751 CB ASN A 48 69.325 10.950 -0.500 1.00 1.00 C ATOM 752 CG ASN A 48 68.957 9.892 -1.541 1.00 1.00 C ATOM 753 OD1 ASN A 48 68.502 10.237 -2.634 1.00 1.00 O ATOM 754 ND2 ASN A 48 69.137 8.622 -1.285 1.00 1.00 N ATOM 0 H ASN A 48 67.127 10.810 0.580 1.00 1.00 H new ATOM 0 HA ASN A 48 69.520 9.380 0.974 1.00 1.00 H new ATOM 0 HB2 ASN A 48 68.695 11.829 -0.632 1.00 1.00 H new ATOM 0 HB3 ASN A 48 70.356 11.271 -0.651 1.00 1.00 H new ATOM 0 HD21 ASN A 48 68.901 7.922 -1.988 1.00 1.00 H new ATOM 0 HD22 ASN A 48 69.513 8.332 -0.382 1.00 1.00 H new