USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=4 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 K(o=0,f=-1.3!) 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 79:sc= 0.202 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=-0.0071) USER MOD Single : A 44 SER OG : rot -119:sc= 1.21 USER MOD Single : A 48 ASN : amide:sc= -0.115 K(o=-0.12,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 350 N PRO A 26 39.322 -1.359 5.152 1.00 1.00 N ATOM 351 CA PRO A 26 40.037 -2.130 4.104 1.00 1.00 C ATOM 352 C PRO A 26 40.528 -1.246 2.953 1.00 1.00 C ATOM 353 O PRO A 26 41.652 -1.401 2.495 1.00 1.00 O ATOM 354 CB PRO A 26 38.978 -3.112 3.596 1.00 1.00 C ATOM 355 CG PRO A 26 37.962 -3.236 4.675 1.00 1.00 C ATOM 356 CD PRO A 26 37.970 -1.901 5.409 1.00 1.00 C ATOM 0 HA PRO A 26 40.933 -2.608 4.500 1.00 1.00 H new ATOM 0 HB2 PRO A 26 38.523 -2.749 2.675 1.00 1.00 H new ATOM 0 HB3 PRO A 26 39.424 -4.081 3.370 1.00 1.00 H new ATOM 0 HG2 PRO A 26 36.976 -3.449 4.261 1.00 1.00 H new ATOM 0 HG3 PRO A 26 38.207 -4.055 5.351 1.00 1.00 H new ATOM 0 HD2 PRO A 26 37.194 -1.234 5.033 1.00 1.00 H new ATOM 0 HD3 PRO A 26 37.788 -2.031 6.476 1.00 1.00 H new ATOM 364 N VAL A 27 39.685 -0.306 2.514 1.00 1.00 N ATOM 365 CA VAL A 27 40.044 0.629 1.431 1.00 1.00 C ATOM 366 C VAL A 27 41.122 1.593 1.921 1.00 1.00 C ATOM 367 O VAL A 27 42.059 1.942 1.191 1.00 1.00 O ATOM 368 CB VAL A 27 38.810 1.400 0.986 1.00 1.00 C ATOM 369 CG1 VAL A 27 39.251 2.495 0.037 1.00 1.00 C ATOM 370 CG2 VAL A 27 37.855 0.451 0.260 1.00 1.00 C ATOM 0 H VAL A 27 38.747 -0.168 2.890 1.00 1.00 H new ATOM 0 HA VAL A 27 40.432 0.067 0.581 1.00 1.00 H new ATOM 0 HB VAL A 27 38.301 1.831 1.848 1.00 1.00 H new ATOM 0 HG11 VAL A 27 38.381 3.061 -0.295 1.00 1.00 H new ATOM 0 HG12 VAL A 27 39.944 3.162 0.549 1.00 1.00 H new ATOM 0 HG13 VAL A 27 39.746 2.051 -0.827 1.00 1.00 H new ATOM 0 HG21 VAL A 27 36.970 1.000 -0.060 1.00 1.00 H new ATOM 0 HG22 VAL A 27 38.355 0.028 -0.612 1.00 1.00 H new ATOM 0 HG23 VAL A 27 37.559 -0.353 0.934 1.00 1.00 H new ATOM 380 N LEU A 28 40.942 2.052 3.158 1.00 1.00 N ATOM 381 CA LEU A 28 41.877 3.004 3.766 1.00 1.00 C ATOM 382 C LEU A 28 43.273 2.396 3.911 1.00 1.00 C ATOM 383 O LEU A 28 44.267 3.063 3.654 1.00 1.00 O ATOM 384 CB LEU A 28 41.397 3.438 5.158 1.00 1.00 C ATOM 385 CG LEU A 28 40.150 4.306 5.014 1.00 1.00 C ATOM 386 CD1 LEU A 28 39.526 4.556 6.386 1.00 1.00 C ATOM 387 CD2 LEU A 28 40.527 5.655 4.392 1.00 1.00 C ATOM 0 H LEU A 28 40.162 1.783 3.758 1.00 1.00 H new ATOM 0 HA LEU A 28 41.920 3.868 3.102 1.00 1.00 H new ATOM 0 HB2 LEU A 28 41.176 2.562 5.768 1.00 1.00 H new ATOM 0 HB3 LEU A 28 42.183 3.993 5.670 1.00 1.00 H new ATOM 0 HG LEU A 28 39.436 3.788 4.374 1.00 1.00 H new ATOM 0 HD11 LEU A 28 38.637 5.176 6.274 1.00 1.00 H new ATOM 0 HD12 LEU A 28 39.250 3.604 6.839 1.00 1.00 H new ATOM 0 HD13 LEU A 28 40.246 5.067 7.026 1.00 1.00 H new ATOM 0 HD21 LEU A 28 39.634 6.271 4.291 1.00 1.00 H new ATOM 0 HD22 LEU A 28 41.248 6.163 5.033 1.00 1.00 H new ATOM 0 HD23 LEU A 28 40.968 5.492 3.409 1.00 1.00 H new ATOM 399 N GLN A 29 43.334 1.128 4.335 1.00 1.00 N ATOM 400 CA GLN A 29 44.631 0.452 4.522 1.00 1.00 C ATOM 401 C GLN A 29 45.387 0.264 3.195 1.00 1.00 C ATOM 402 O GLN A 29 46.616 0.404 3.142 1.00 1.00 O ATOM 403 CB GLN A 29 44.398 -0.910 5.179 1.00 1.00 C ATOM 404 CG GLN A 29 43.930 -0.703 6.630 1.00 1.00 C ATOM 405 CD GLN A 29 43.641 -2.053 7.283 1.00 1.00 C ATOM 406 OE1 GLN A 29 43.862 -3.093 6.666 1.00 1.00 O ATOM 407 NE2 GLN A 29 43.151 -2.104 8.493 1.00 1.00 N ATOM 0 H GLN A 29 42.519 0.555 4.553 1.00 1.00 H new ATOM 0 HA GLN A 29 45.248 1.084 5.161 1.00 1.00 H new ATOM 0 HB2 GLN A 29 43.650 -1.472 4.620 1.00 1.00 H new ATOM 0 HB3 GLN A 29 45.316 -1.497 5.161 1.00 1.00 H new ATOM 0 HG2 GLN A 29 44.696 -0.173 7.196 1.00 1.00 H new ATOM 0 HG3 GLN A 29 43.034 -0.082 6.647 1.00 1.00 H new ATOM 0 HE21 GLN A 29 42.967 -1.242 9.006 1.00 1.00 H new ATOM 0 HE22 GLN A 29 42.952 -3.006 8.925 1.00 1.00 H new ATOM 416 N GLU A 30 44.663 -0.090 2.136 1.00 1.00 N ATOM 417 CA GLU A 30 45.297 -0.326 0.843 1.00 1.00 C ATOM 418 C GLU A 30 45.871 0.965 0.259 1.00 1.00 C ATOM 419 O GLU A 30 46.976 0.957 -0.268 1.00 1.00 O ATOM 420 CB GLU A 30 44.287 -0.919 -0.143 1.00 1.00 C ATOM 421 CG GLU A 30 43.887 -2.340 0.294 1.00 1.00 C ATOM 422 CD GLU A 30 45.084 -3.301 0.270 1.00 1.00 C ATOM 423 OE1 GLU A 30 46.035 -3.035 -0.449 1.00 1.00 O ATOM 424 OE2 GLU A 30 45.040 -4.279 1.002 1.00 1.00 O ATOM 0 H GLU A 30 43.651 -0.218 2.147 1.00 1.00 H new ATOM 0 HA GLU A 30 46.114 -1.030 1.002 1.00 1.00 H new ATOM 0 HB2 GLU A 30 43.402 -0.284 -0.194 1.00 1.00 H new ATOM 0 HB3 GLU A 30 44.718 -0.946 -1.144 1.00 1.00 H new ATOM 0 HG2 GLU A 30 43.468 -2.307 1.299 1.00 1.00 H new ATOM 0 HG3 GLU A 30 43.105 -2.717 -0.365 1.00 1.00 H new ATOM 431 N ILE A 31 45.145 2.071 0.355 1.00 1.00 N ATOM 432 CA ILE A 31 45.657 3.331 -0.181 1.00 1.00 C ATOM 433 C ILE A 31 46.852 3.797 0.646 1.00 1.00 C ATOM 434 O ILE A 31 47.853 4.262 0.092 1.00 1.00 O ATOM 435 CB ILE A 31 44.550 4.396 -0.226 1.00 1.00 C ATOM 436 CG1 ILE A 31 43.993 4.635 1.175 1.00 1.00 C ATOM 437 CG2 ILE A 31 43.422 3.923 -1.147 1.00 1.00 C ATOM 438 CD1 ILE A 31 42.976 5.776 1.134 1.00 1.00 C ATOM 0 H ILE A 31 44.223 2.126 0.787 1.00 1.00 H new ATOM 0 HA ILE A 31 45.992 3.172 -1.206 1.00 1.00 H new ATOM 0 HB ILE A 31 44.970 5.327 -0.607 1.00 1.00 H new ATOM 0 HG12 ILE A 31 43.521 3.727 1.550 1.00 1.00 H new ATOM 0 HG13 ILE A 31 44.803 4.880 1.862 1.00 1.00 H new ATOM 0 HG21 ILE A 31 42.637 4.679 -1.179 1.00 1.00 H new ATOM 0 HG22 ILE A 31 43.814 3.765 -2.152 1.00 1.00 H new ATOM 0 HG23 ILE A 31 43.010 2.988 -0.767 1.00 1.00 H new ATOM 0 HD11 ILE A 31 42.579 5.946 2.135 1.00 1.00 H new ATOM 0 HD12 ILE A 31 43.462 6.684 0.778 1.00 1.00 H new ATOM 0 HD13 ILE A 31 42.161 5.513 0.460 1.00 1.00 H new ATOM 450 N TYR A 32 46.762 3.669 1.966 1.00 1.00 N ATOM 451 CA TYR A 32 47.864 4.083 2.824 1.00 1.00 C ATOM 452 C TYR A 32 49.130 3.301 2.481 1.00 1.00 C ATOM 453 O TYR A 32 50.204 3.881 2.325 1.00 1.00 O ATOM 454 CB TYR A 32 47.495 3.852 4.291 1.00 1.00 C ATOM 455 CG TYR A 32 48.672 4.193 5.171 1.00 1.00 C ATOM 456 CD1 TYR A 32 48.973 5.529 5.442 1.00 1.00 C ATOM 457 CD2 TYR A 32 49.467 3.170 5.713 1.00 1.00 C ATOM 458 CE1 TYR A 32 50.068 5.850 6.251 1.00 1.00 C ATOM 459 CE2 TYR A 32 50.565 3.491 6.522 1.00 1.00 C ATOM 460 CZ TYR A 32 50.865 4.831 6.791 1.00 1.00 C ATOM 461 OH TYR A 32 51.947 5.152 7.586 1.00 1.00 O ATOM 0 H TYR A 32 45.953 3.289 2.457 1.00 1.00 H new ATOM 0 HA TYR A 32 48.053 5.144 2.661 1.00 1.00 H new ATOM 0 HB2 TYR A 32 46.636 4.467 4.561 1.00 1.00 H new ATOM 0 HB3 TYR A 32 47.204 2.813 4.443 1.00 1.00 H new ATOM 0 HD1 TYR A 32 48.360 6.315 5.027 1.00 1.00 H new ATOM 0 HD2 TYR A 32 49.232 2.136 5.506 1.00 1.00 H new ATOM 0 HE1 TYR A 32 50.300 6.884 6.460 1.00 1.00 H new ATOM 0 HE2 TYR A 32 51.179 2.705 6.937 1.00 1.00 H new ATOM 0 HH TYR A 32 52.392 4.330 7.880 1.00 1.00 H new ATOM 471 N LEU A 33 48.999 1.986 2.352 1.00 1.00 N ATOM 472 CA LEU A 33 50.145 1.146 2.018 1.00 1.00 C ATOM 473 C LEU A 33 50.699 1.527 0.644 1.00 1.00 C ATOM 474 O LEU A 33 51.911 1.640 0.457 1.00 1.00 O ATOM 475 CB LEU A 33 49.722 -0.333 2.012 1.00 1.00 C ATOM 476 CG LEU A 33 50.909 -1.234 1.639 1.00 1.00 C ATOM 477 CD1 LEU A 33 52.064 -1.013 2.617 1.00 1.00 C ATOM 478 CD2 LEU A 33 50.475 -2.700 1.707 1.00 1.00 C ATOM 0 H LEU A 33 48.121 1.481 2.472 1.00 1.00 H new ATOM 0 HA LEU A 33 50.922 1.298 2.767 1.00 1.00 H new ATOM 0 HB2 LEU A 33 49.342 -0.612 2.995 1.00 1.00 H new ATOM 0 HB3 LEU A 33 48.909 -0.481 1.302 1.00 1.00 H new ATOM 0 HG LEU A 33 51.237 -0.987 0.629 1.00 1.00 H new ATOM 0 HD11 LEU A 33 52.900 -1.656 2.344 1.00 1.00 H new ATOM 0 HD12 LEU A 33 52.380 0.029 2.577 1.00 1.00 H new ATOM 0 HD13 LEU A 33 51.736 -1.254 3.628 1.00 1.00 H new ATOM 0 HD21 LEU A 33 51.316 -3.341 1.443 1.00 1.00 H new ATOM 0 HD22 LEU A 33 50.144 -2.935 2.719 1.00 1.00 H new ATOM 0 HD23 LEU A 33 49.656 -2.870 1.008 1.00 1.00 H new ATOM 490 N SER A 34 49.796 1.744 -0.307 1.00 1.00 N ATOM 491 CA SER A 34 50.185 2.136 -1.657 1.00 1.00 C ATOM 492 C SER A 34 50.891 3.487 -1.644 1.00 1.00 C ATOM 493 O SER A 34 51.889 3.684 -2.337 1.00 1.00 O ATOM 494 CB SER A 34 48.949 2.212 -2.552 1.00 1.00 C ATOM 495 OG SER A 34 49.273 2.911 -3.748 1.00 1.00 O ATOM 0 H SER A 34 48.790 1.655 -0.168 1.00 1.00 H new ATOM 0 HA SER A 34 50.873 1.387 -2.048 1.00 1.00 H new ATOM 0 HB2 SER A 34 48.596 1.208 -2.789 1.00 1.00 H new ATOM 0 HB3 SER A 34 48.139 2.720 -2.029 1.00 1.00 H new ATOM 0 HG SER A 34 48.481 2.959 -4.324 1.00 1.00 H new ATOM 501 N GLY A 35 50.364 4.423 -0.864 1.00 1.00 N ATOM 502 CA GLY A 35 50.954 5.750 -0.787 1.00 1.00 C ATOM 503 C GLY A 35 52.363 5.703 -0.209 1.00 1.00 C ATOM 504 O GLY A 35 53.237 6.440 -0.653 1.00 1.00 O ATOM 0 H GLY A 35 49.537 4.288 -0.282 1.00 1.00 H new ATOM 0 HA2 GLY A 35 50.983 6.195 -1.782 1.00 1.00 H new ATOM 0 HA3 GLY A 35 50.327 6.392 -0.168 1.00 1.00 H new ATOM 508 N LEU A 36 52.598 4.847 0.775 1.00 1.00 N ATOM 509 CA LEU A 36 53.918 4.749 1.385 1.00 1.00 C ATOM 510 C LEU A 36 54.948 4.324 0.345 1.00 1.00 C ATOM 511 O LEU A 36 56.051 4.870 0.296 1.00 1.00 O ATOM 512 CB LEU A 36 53.882 3.733 2.533 1.00 1.00 C ATOM 513 CG LEU A 36 55.269 3.598 3.177 1.00 1.00 C ATOM 514 CD1 LEU A 36 55.745 4.960 3.685 1.00 1.00 C ATOM 515 CD2 LEU A 36 55.182 2.625 4.353 1.00 1.00 C ATOM 0 H LEU A 36 51.899 4.215 1.166 1.00 1.00 H new ATOM 0 HA LEU A 36 54.201 5.725 1.778 1.00 1.00 H new ATOM 0 HB2 LEU A 36 53.156 4.048 3.282 1.00 1.00 H new ATOM 0 HB3 LEU A 36 53.553 2.764 2.158 1.00 1.00 H new ATOM 0 HG LEU A 36 55.975 3.226 2.435 1.00 1.00 H new ATOM 0 HD11 LEU A 36 56.730 4.855 4.140 1.00 1.00 H new ATOM 0 HD12 LEU A 36 55.804 5.659 2.851 1.00 1.00 H new ATOM 0 HD13 LEU A 36 55.041 5.338 4.426 1.00 1.00 H new ATOM 0 HD21 LEU A 36 56.164 2.524 4.815 1.00 1.00 H new ATOM 0 HD22 LEU A 36 54.472 3.005 5.088 1.00 1.00 H new ATOM 0 HD23 LEU A 36 54.848 1.651 3.995 1.00 1.00 H new ATOM 527 N ARG A 37 54.585 3.364 -0.497 1.00 1.00 N ATOM 528 CA ARG A 37 55.498 2.900 -1.534 1.00 1.00 C ATOM 529 C ARG A 37 55.829 4.041 -2.497 1.00 1.00 C ATOM 530 O ARG A 37 56.989 4.237 -2.868 1.00 1.00 O ATOM 531 CB ARG A 37 54.865 1.738 -2.305 1.00 1.00 C ATOM 532 CG ARG A 37 55.861 1.188 -3.332 1.00 1.00 C ATOM 533 CD ARG A 37 55.214 0.033 -4.096 1.00 1.00 C ATOM 534 NE ARG A 37 56.190 -0.600 -4.975 1.00 1.00 N ATOM 535 CZ ARG A 37 56.403 -0.146 -6.206 1.00 1.00 C ATOM 536 NH1 ARG A 37 55.740 0.891 -6.645 1.00 1.00 N ATOM 537 NH2 ARG A 37 57.280 -0.732 -6.973 1.00 1.00 N ATOM 0 H ARG A 37 53.678 2.897 -0.484 1.00 1.00 H new ATOM 0 HA ARG A 37 56.419 2.558 -1.062 1.00 1.00 H new ATOM 0 HB2 ARG A 37 54.570 0.949 -1.613 1.00 1.00 H new ATOM 0 HB3 ARG A 37 53.959 2.075 -2.809 1.00 1.00 H new ATOM 0 HG2 ARG A 37 56.159 1.975 -4.024 1.00 1.00 H new ATOM 0 HG3 ARG A 37 56.766 0.845 -2.830 1.00 1.00 H new ATOM 0 HD2 ARG A 37 54.817 -0.700 -3.394 1.00 1.00 H new ATOM 0 HD3 ARG A 37 54.372 0.402 -4.682 1.00 1.00 H new ATOM 0 HE ARG A 37 56.719 -1.405 -4.639 1.00 1.00 H new ATOM 0 HH11 ARG A 37 55.058 1.353 -6.043 1.00 1.00 H new ATOM 0 HH12 ARG A 37 55.904 1.239 -7.590 1.00 1.00 H new ATOM 0 HH21 ARG A 37 57.802 -1.538 -6.628 1.00 1.00 H new ATOM 0 HH22 ARG A 37 57.444 -0.385 -7.918 1.00 1.00 H new ATOM 551 N SER A 38 54.809 4.803 -2.876 1.00 1.00 N ATOM 552 CA SER A 38 54.991 5.947 -3.770 1.00 1.00 C ATOM 553 C SER A 38 55.738 7.083 -3.067 1.00 1.00 C ATOM 554 O SER A 38 56.527 7.801 -3.686 1.00 1.00 O ATOM 555 CB SER A 38 53.630 6.446 -4.256 1.00 1.00 C ATOM 556 OG SER A 38 52.891 5.355 -4.781 1.00 1.00 O ATOM 0 H SER A 38 53.845 4.651 -2.579 1.00 1.00 H new ATOM 0 HA SER A 38 55.588 5.622 -4.622 1.00 1.00 H new ATOM 0 HB2 SER A 38 53.084 6.908 -3.433 1.00 1.00 H new ATOM 0 HB3 SER A 38 53.762 7.212 -5.020 1.00 1.00 H new ATOM 0 HG SER A 38 52.504 4.837 -4.044 1.00 1.00 H new ATOM 562 N TRP A 39 55.469 7.245 -1.775 1.00 1.00 N ATOM 563 CA TRP A 39 56.097 8.303 -0.987 1.00 1.00 C ATOM 564 C TRP A 39 57.616 8.185 -0.990 1.00 1.00 C ATOM 565 O TRP A 39 58.314 9.194 -0.959 1.00 1.00 O ATOM 566 CB TRP A 39 55.592 8.267 0.454 1.00 1.00 C ATOM 567 CG TRP A 39 54.180 8.775 0.533 1.00 1.00 C ATOM 568 CD1 TRP A 39 53.361 9.028 -0.522 1.00 1.00 C ATOM 569 CD2 TRP A 39 53.417 9.114 1.725 1.00 1.00 C ATOM 570 NE1 TRP A 39 52.146 9.489 -0.044 1.00 1.00 N ATOM 571 CE2 TRP A 39 52.134 9.564 1.334 1.00 1.00 C ATOM 572 CE3 TRP A 39 53.716 9.072 3.099 1.00 1.00 C ATOM 573 CZ2 TRP A 39 51.180 9.958 2.274 1.00 1.00 C ATOM 574 CZ3 TRP A 39 52.759 9.468 4.048 1.00 1.00 C ATOM 575 CH2 TRP A 39 51.495 9.911 3.636 1.00 1.00 C ATOM 0 H TRP A 39 54.821 6.658 -1.251 1.00 1.00 H new ATOM 0 HA TRP A 39 55.825 9.252 -1.449 1.00 1.00 H new ATOM 0 HB2 TRP A 39 55.639 7.247 0.836 1.00 1.00 H new ATOM 0 HB3 TRP A 39 56.239 8.875 1.087 1.00 1.00 H new ATOM 0 HD1 TRP A 39 53.616 8.892 -1.563 1.00 1.00 H new ATOM 0 HE1 TRP A 39 51.356 9.742 -0.638 1.00 1.00 H new ATOM 0 HE3 TRP A 39 54.688 8.733 3.426 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 50.206 10.296 1.952 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 52.999 9.431 5.100 1.00 1.00 H new ATOM 0 HH2 TRP A 39 50.764 10.216 4.370 1.00 1.00 H new ATOM 586 N LYS A 40 58.132 6.964 -1.015 1.00 1.00 N ATOM 587 CA LYS A 40 59.579 6.778 -1.005 1.00 1.00 C ATOM 588 C LYS A 40 60.209 7.536 -2.170 1.00 1.00 C ATOM 589 O LYS A 40 61.255 8.162 -1.993 1.00 1.00 O ATOM 590 CB LYS A 40 59.914 5.289 -1.117 1.00 1.00 C ATOM 591 CG LYS A 40 61.427 5.094 -0.980 1.00 1.00 C ATOM 592 CD LYS A 40 61.757 3.600 -1.033 1.00 1.00 C ATOM 593 CE LYS A 40 63.267 3.408 -0.885 1.00 1.00 C ATOM 594 NZ LYS A 40 63.587 1.954 -0.933 1.00 1.00 N ATOM 0 H LYS A 40 57.585 6.103 -1.042 1.00 1.00 H new ATOM 0 HA LYS A 40 59.979 7.165 -0.068 1.00 1.00 H new ATOM 0 HB2 LYS A 40 59.393 4.729 -0.341 1.00 1.00 H new ATOM 0 HB3 LYS A 40 59.572 4.899 -2.076 1.00 1.00 H new ATOM 0 HG2 LYS A 40 61.946 5.620 -1.781 1.00 1.00 H new ATOM 0 HG3 LYS A 40 61.776 5.521 -0.040 1.00 1.00 H new ATOM 0 HD2 LYS A 40 61.232 3.072 -0.237 1.00 1.00 H new ATOM 0 HD3 LYS A 40 61.416 3.174 -1.977 1.00 1.00 H new ATOM 0 HE2 LYS A 40 63.792 3.934 -1.683 1.00 1.00 H new ATOM 0 HE3 LYS A 40 63.609 3.836 0.057 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 64.614 1.821 -0.833 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 63.097 1.465 -0.157 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 63.274 1.560 -1.843 1.00 1.00 H new ATOM 608 N ARG A 41 59.611 7.495 -3.352 1.00 1.00 N ATOM 609 CA ARG A 41 60.203 8.211 -4.479 1.00 1.00 C ATOM 610 C ARG A 41 60.269 9.710 -4.183 1.00 1.00 C ATOM 611 O ARG A 41 61.271 10.385 -4.424 1.00 1.00 O ATOM 612 CB ARG A 41 59.372 7.965 -5.743 1.00 1.00 C ATOM 613 CG ARG A 41 60.038 8.639 -6.947 1.00 1.00 C ATOM 614 CD ARG A 41 59.192 8.393 -8.197 1.00 1.00 C ATOM 615 NE ARG A 41 59.213 6.978 -8.549 1.00 1.00 N ATOM 616 CZ ARG A 41 58.534 6.522 -9.594 1.00 1.00 C ATOM 617 NH1 ARG A 41 57.825 7.343 -10.321 1.00 1.00 N ATOM 618 NH2 ARG A 41 58.574 5.253 -9.893 1.00 1.00 N ATOM 0 H ARG A 41 58.747 6.993 -3.556 1.00 1.00 H new ATOM 0 HA ARG A 41 61.216 7.842 -4.636 1.00 1.00 H new ATOM 0 HB2 ARG A 41 59.276 6.894 -5.922 1.00 1.00 H new ATOM 0 HB3 ARG A 41 58.364 8.357 -5.608 1.00 1.00 H new ATOM 0 HG2 ARG A 41 60.140 9.709 -6.768 1.00 1.00 H new ATOM 0 HG3 ARG A 41 61.043 8.242 -7.090 1.00 1.00 H new ATOM 0 HD2 ARG A 41 58.166 8.716 -8.020 1.00 1.00 H new ATOM 0 HD3 ARG A 41 59.575 8.987 -9.027 1.00 1.00 H new ATOM 0 HE ARG A 41 59.758 6.328 -7.983 1.00 1.00 H new ATOM 0 HH11 ARG A 41 57.793 8.335 -10.086 1.00 1.00 H new ATOM 0 HH12 ARG A 41 57.303 6.992 -11.124 1.00 1.00 H new ATOM 0 HH21 ARG A 41 59.127 4.612 -9.324 1.00 1.00 H new ATOM 0 HH22 ARG A 41 58.052 4.902 -10.696 1.00 1.00 H new ATOM 632 N HIS A 42 59.156 10.189 -3.639 1.00 1.00 N ATOM 633 CA HIS A 42 59.005 11.594 -3.262 1.00 1.00 C ATOM 634 C HIS A 42 59.846 11.922 -2.028 1.00 1.00 C ATOM 635 O HIS A 42 60.365 13.031 -1.888 1.00 1.00 O ATOM 636 CB HIS A 42 57.534 11.905 -2.977 1.00 1.00 C ATOM 637 CG HIS A 42 56.740 11.774 -4.246 1.00 1.00 C ATOM 638 ND1 HIS A 42 56.816 12.708 -5.265 1.00 1.00 N ATOM 639 CD2 HIS A 42 55.845 10.825 -4.673 1.00 1.00 C ATOM 640 CE1 HIS A 42 55.988 12.308 -6.246 1.00 1.00 C ATOM 641 NE2 HIS A 42 55.371 11.165 -5.937 1.00 1.00 N ATOM 0 H HIS A 42 58.333 9.618 -3.446 1.00 1.00 H new ATOM 0 HA HIS A 42 59.353 12.207 -4.093 1.00 1.00 H new ATOM 0 HB2 HIS A 42 57.147 11.222 -2.221 1.00 1.00 H new ATOM 0 HB3 HIS A 42 57.435 12.914 -2.576 1.00 1.00 H new ATOM 0 HD2 HIS A 42 55.553 9.948 -4.114 1.00 1.00 H new ATOM 0 HE1 HIS A 42 55.840 12.846 -7.171 1.00 1.00 H new ATOM 0 HE2 HIS A 42 54.697 10.651 -6.505 1.00 1.00 H new ATOM 649 N LEU A 43 59.961 10.944 -1.138 1.00 1.00 N ATOM 650 CA LEU A 43 60.719 11.072 0.105 1.00 1.00 C ATOM 651 C LEU A 43 62.214 10.845 -0.140 1.00 1.00 C ATOM 652 O LEU A 43 63.025 11.009 0.767 1.00 1.00 O ATOM 653 CB LEU A 43 60.204 10.068 1.145 1.00 1.00 C ATOM 654 CG LEU A 43 60.589 10.508 2.565 1.00 1.00 C ATOM 655 CD1 LEU A 43 59.841 11.792 2.949 1.00 1.00 C ATOM 656 CD2 LEU A 43 60.216 9.399 3.549 1.00 1.00 C ATOM 0 H LEU A 43 59.527 10.029 -1.258 1.00 1.00 H new ATOM 0 HA LEU A 43 60.581 12.085 0.484 1.00 1.00 H new ATOM 0 HB2 LEU A 43 59.120 9.981 1.068 1.00 1.00 H new ATOM 0 HB3 LEU A 43 60.618 9.081 0.940 1.00 1.00 H new ATOM 0 HG LEU A 43 61.662 10.699 2.599 1.00 1.00 H new ATOM 0 HD11 LEU A 43 60.125 12.091 3.958 1.00 1.00 H new ATOM 0 HD12 LEU A 43 60.099 12.587 2.249 1.00 1.00 H new ATOM 0 HD13 LEU A 43 58.767 11.612 2.913 1.00 1.00 H new ATOM 0 HD21 LEU A 43 60.486 9.704 4.560 1.00 1.00 H new ATOM 0 HD22 LEU A 43 59.143 9.215 3.500 1.00 1.00 H new ATOM 0 HD23 LEU A 43 60.753 8.487 3.289 1.00 1.00 H new ATOM 668 N SER A 44 62.578 10.416 -1.345 1.00 1.00 N ATOM 669 CA SER A 44 63.972 10.107 -1.653 1.00 1.00 C ATOM 670 C SER A 44 64.921 11.245 -1.279 1.00 1.00 C ATOM 671 O SER A 44 66.001 10.983 -0.752 1.00 1.00 O ATOM 672 CB SER A 44 64.117 9.813 -3.147 1.00 1.00 C ATOM 673 OG SER A 44 63.694 10.948 -3.894 1.00 1.00 O ATOM 0 H SER A 44 61.931 10.275 -2.121 1.00 1.00 H new ATOM 0 HA SER A 44 64.244 9.235 -1.058 1.00 1.00 H new ATOM 0 HB2 SER A 44 65.154 9.574 -3.383 1.00 1.00 H new ATOM 0 HB3 SER A 44 63.520 8.942 -3.417 1.00 1.00 H new ATOM 0 HG SER A 44 62.938 10.700 -4.466 1.00 1.00 H new ATOM 679 N ARG A 45 64.566 12.495 -1.561 1.00 1.00 N ATOM 680 CA ARG A 45 65.486 13.586 -1.240 1.00 1.00 C ATOM 681 C ARG A 45 65.771 13.634 0.260 1.00 1.00 C ATOM 682 O ARG A 45 66.928 13.682 0.676 1.00 1.00 O ATOM 683 CB ARG A 45 64.887 14.922 -1.687 1.00 1.00 C ATOM 684 CG ARG A 45 64.909 15.006 -3.216 1.00 1.00 C ATOM 685 CD ARG A 45 64.267 16.321 -3.666 1.00 1.00 C ATOM 686 NE ARG A 45 64.275 16.413 -5.124 1.00 1.00 N ATOM 687 CZ ARG A 45 65.293 16.970 -5.777 1.00 1.00 C ATOM 688 NH1 ARG A 45 66.323 17.429 -5.121 1.00 1.00 N ATOM 689 NH2 ARG A 45 65.263 17.051 -7.079 1.00 1.00 N ATOM 0 H ARG A 45 63.685 12.774 -1.994 1.00 1.00 H new ATOM 0 HA ARG A 45 66.423 13.408 -1.769 1.00 1.00 H new ATOM 0 HB2 ARG A 45 63.864 15.014 -1.322 1.00 1.00 H new ATOM 0 HB3 ARG A 45 65.454 15.748 -1.259 1.00 1.00 H new ATOM 0 HG2 ARG A 45 65.935 14.947 -3.579 1.00 1.00 H new ATOM 0 HG3 ARG A 45 64.370 14.161 -3.645 1.00 1.00 H new ATOM 0 HD2 ARG A 45 63.243 16.380 -3.296 1.00 1.00 H new ATOM 0 HD3 ARG A 45 64.809 17.164 -3.238 1.00 1.00 H new ATOM 0 HE ARG A 45 63.485 16.043 -5.652 1.00 1.00 H new ATOM 0 HH11 ARG A 45 66.351 17.362 -4.104 1.00 1.00 H new ATOM 0 HH12 ARG A 45 67.101 17.855 -5.626 1.00 1.00 H new ATOM 0 HH21 ARG A 45 64.461 16.688 -7.594 1.00 1.00 H new ATOM 0 HH22 ARG A 45 66.042 17.477 -7.582 1.00 1.00 H new ATOM 703 N PHE A 46 64.718 13.617 1.069 1.00 1.00 N ATOM 704 CA PHE A 46 64.869 13.656 2.520 1.00 1.00 C ATOM 705 C PHE A 46 65.524 12.378 3.030 1.00 1.00 C ATOM 706 O PHE A 46 66.350 12.407 3.942 1.00 1.00 O ATOM 707 CB PHE A 46 63.501 13.826 3.184 1.00 1.00 C ATOM 708 CG PHE A 46 62.963 15.205 2.883 1.00 1.00 C ATOM 709 CD1 PHE A 46 63.319 16.288 3.695 1.00 1.00 C ATOM 710 CD2 PHE A 46 62.106 15.398 1.792 1.00 1.00 C ATOM 711 CE1 PHE A 46 62.816 17.565 3.418 1.00 1.00 C ATOM 712 CE2 PHE A 46 61.605 16.676 1.515 1.00 1.00 C ATOM 713 CZ PHE A 46 61.960 17.759 2.327 1.00 1.00 C ATOM 0 H PHE A 46 63.751 13.577 0.746 1.00 1.00 H new ATOM 0 HA PHE A 46 65.507 14.503 2.773 1.00 1.00 H new ATOM 0 HB2 PHE A 46 62.810 13.067 2.818 1.00 1.00 H new ATOM 0 HB3 PHE A 46 63.588 13.685 4.261 1.00 1.00 H new ATOM 0 HD1 PHE A 46 63.981 16.139 4.535 1.00 1.00 H new ATOM 0 HD2 PHE A 46 61.832 14.562 1.165 1.00 1.00 H new ATOM 0 HE1 PHE A 46 63.088 18.400 4.046 1.00 1.00 H new ATOM 0 HE2 PHE A 46 60.944 16.826 0.674 1.00 1.00 H new ATOM 0 HZ PHE A 46 61.574 18.744 2.112 1.00 1.00 H new ATOM 723 N TRP A 47 65.137 11.258 2.438 1.00 1.00 N ATOM 724 CA TRP A 47 65.672 9.962 2.834 1.00 1.00 C ATOM 725 C TRP A 47 67.179 9.888 2.603 1.00 1.00 C ATOM 726 O TRP A 47 67.919 9.356 3.430 1.00 1.00 O ATOM 727 CB TRP A 47 64.974 8.848 2.054 1.00 1.00 C ATOM 728 CG TRP A 47 65.426 7.519 2.569 1.00 1.00 C ATOM 729 CD1 TRP A 47 64.874 6.867 3.618 1.00 1.00 C ATOM 730 CD2 TRP A 47 66.505 6.668 2.082 1.00 1.00 C ATOM 731 NE1 TRP A 47 65.545 5.672 3.805 1.00 1.00 N ATOM 732 CE2 TRP A 47 66.559 5.504 2.884 1.00 1.00 C ATOM 733 CE3 TRP A 47 67.433 6.792 1.032 1.00 1.00 C ATOM 734 CZ2 TRP A 47 67.499 4.500 2.654 1.00 1.00 C ATOM 735 CZ3 TRP A 47 68.382 5.783 0.798 1.00 1.00 C ATOM 736 CH2 TRP A 47 68.414 4.639 1.608 1.00 1.00 C ATOM 0 H TRP A 47 64.454 11.220 1.681 1.00 1.00 H new ATOM 0 HA TRP A 47 65.485 9.834 3.900 1.00 1.00 H new ATOM 0 HB2 TRP A 47 63.893 8.941 2.156 1.00 1.00 H new ATOM 0 HB3 TRP A 47 65.203 8.935 0.992 1.00 1.00 H new ATOM 0 HD1 TRP A 47 64.045 7.222 4.212 1.00 1.00 H new ATOM 0 HE1 TRP A 47 65.318 4.997 4.535 1.00 1.00 H new ATOM 0 HE3 TRP A 47 67.416 7.669 0.402 1.00 1.00 H new ATOM 0 HZ2 TRP A 47 67.519 3.621 3.281 1.00 1.00 H new ATOM 0 HZ3 TRP A 47 69.091 5.889 -0.010 1.00 1.00 H new ATOM 0 HH2 TRP A 47 69.145 3.866 1.423 1.00 1.00 H new ATOM 747 N ASN A 48 67.629 10.435 1.475 1.00 1.00 N ATOM 748 CA ASN A 48 69.051 10.431 1.151 1.00 1.00 C ATOM 749 C ASN A 48 69.836 11.226 2.188 1.00 1.00 C ATOM 750 O ASN A 48 70.924 10.824 2.600 1.00 1.00 O ATOM 751 CB ASN A 48 69.277 11.047 -0.233 1.00 1.00 C ATOM 752 CG ASN A 48 68.890 10.052 -1.323 1.00 1.00 C ATOM 753 OD1 ASN A 48 68.797 8.854 -1.066 1.00 1.00 O ATOM 754 ND2 ASN A 48 68.657 10.483 -2.532 1.00 1.00 N ATOM 0 H ASN A 48 67.035 10.882 0.777 1.00 1.00 H new ATOM 0 HA ASN A 48 69.399 9.398 1.152 1.00 1.00 H new ATOM 0 HB2 ASN A 48 68.686 11.957 -0.335 1.00 1.00 H new ATOM 0 HB3 ASN A 48 70.323 11.332 -0.346 1.00 1.00 H new ATOM 0 HD21 ASN A 48 68.397 9.825 -3.267 1.00 1.00 H new ATOM 0 HD22 ASN A 48 68.735 11.478 -2.743 1.00 1.00 H new