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 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 -15:sc= 0.445 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 160:sc= -0.0438 (180deg=-0.57) USER MOD Single : A 42 HIS : no HE2:sc= 0.775 K(o=0.77,f=-3.9!) USER MOD Single : A 44 SER OG : rot 1:sc= 1.02 USER MOD Single : A 48 ASN : amide:sc= -1.61! K(o=-1.6!,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 350 N PRO A 26 39.358 -1.271 5.294 1.00 1.00 N ATOM 351 CA PRO A 26 40.504 -1.803 4.477 1.00 1.00 C ATOM 352 C PRO A 26 40.881 -0.920 3.288 1.00 1.00 C ATOM 353 O PRO A 26 42.026 -0.933 2.844 1.00 1.00 O ATOM 354 CB PRO A 26 40.011 -3.172 3.990 1.00 1.00 C ATOM 355 CG PRO A 26 38.918 -3.554 4.924 1.00 1.00 C ATOM 356 CD PRO A 26 38.257 -2.249 5.341 1.00 1.00 C ATOM 0 HA PRO A 26 41.413 -1.846 5.077 1.00 1.00 H new ATOM 0 HB2 PRO A 26 39.649 -3.117 2.963 1.00 1.00 H new ATOM 0 HB3 PRO A 26 40.815 -3.907 4.005 1.00 1.00 H new ATOM 0 HG2 PRO A 26 38.202 -4.218 4.439 1.00 1.00 H new ATOM 0 HG3 PRO A 26 39.311 -4.088 5.789 1.00 1.00 H new ATOM 0 HD2 PRO A 26 37.448 -1.975 4.663 1.00 1.00 H new ATOM 0 HD3 PRO A 26 37.826 -2.319 6.340 1.00 1.00 H new ATOM 364 N VAL A 27 39.939 -0.148 2.773 1.00 1.00 N ATOM 365 CA VAL A 27 40.251 0.728 1.651 1.00 1.00 C ATOM 366 C VAL A 27 41.271 1.791 2.132 1.00 1.00 C ATOM 367 O VAL A 27 42.307 2.088 1.503 1.00 1.00 O ATOM 368 CB VAL A 27 38.966 1.415 1.165 1.00 1.00 C ATOM 369 CG1 VAL A 27 39.322 2.505 0.153 1.00 1.00 C ATOM 370 CG2 VAL A 27 38.061 0.379 0.492 1.00 1.00 C ATOM 0 H VAL A 27 38.974 -0.107 3.102 1.00 1.00 H new ATOM 0 HA VAL A 27 40.674 0.154 0.827 1.00 1.00 H new ATOM 0 HB VAL A 27 38.448 1.860 2.015 1.00 1.00 H new ATOM 0 HG11 VAL A 27 38.410 2.993 -0.192 1.00 1.00 H new ATOM 0 HG12 VAL A 27 39.971 3.242 0.625 1.00 1.00 H new ATOM 0 HG13 VAL A 27 39.838 2.058 -0.697 1.00 1.00 H new ATOM 0 HG21 VAL A 27 37.148 0.864 0.146 1.00 1.00 H new ATOM 0 HG22 VAL A 27 38.582 -0.062 -0.358 1.00 1.00 H new ATOM 0 HG23 VAL A 27 37.808 -0.403 1.208 1.00 1.00 H new ATOM 380 N LEU A 28 40.970 2.372 3.313 1.00 1.00 N ATOM 381 CA LEU A 28 41.911 3.389 3.856 1.00 1.00 C ATOM 382 C LEU A 28 43.291 2.758 4.062 1.00 1.00 C ATOM 383 O LEU A 28 44.322 3.394 3.798 1.00 1.00 O ATOM 384 CB LEU A 28 41.411 3.977 5.186 1.00 1.00 C ATOM 385 CG LEU A 28 40.145 4.831 4.970 1.00 1.00 C ATOM 386 CD1 LEU A 28 39.601 5.281 6.329 1.00 1.00 C ATOM 387 CD2 LEU A 28 40.475 6.067 4.122 1.00 1.00 C ATOM 0 H LEU A 28 40.144 2.177 3.880 1.00 1.00 H new ATOM 0 HA LEU A 28 41.975 4.202 3.133 1.00 1.00 H new ATOM 0 HB2 LEU A 28 41.195 3.170 5.886 1.00 1.00 H new ATOM 0 HB3 LEU A 28 42.194 4.588 5.635 1.00 1.00 H new ATOM 0 HG LEU A 28 39.398 4.232 4.449 1.00 1.00 H new ATOM 0 HD11 LEU A 28 38.706 5.885 6.181 1.00 1.00 H new ATOM 0 HD12 LEU A 28 39.353 4.406 6.929 1.00 1.00 H new ATOM 0 HD13 LEU A 28 40.357 5.873 6.846 1.00 1.00 H new ATOM 0 HD21 LEU A 28 39.572 6.661 3.977 1.00 1.00 H new ATOM 0 HD22 LEU A 28 41.227 6.668 4.633 1.00 1.00 H new ATOM 0 HD23 LEU A 28 40.860 5.751 3.153 1.00 1.00 H new ATOM 399 N GLN A 29 43.310 1.522 4.559 1.00 1.00 N ATOM 400 CA GLN A 29 44.581 0.841 4.803 1.00 1.00 C ATOM 401 C GLN A 29 45.347 0.633 3.490 1.00 1.00 C ATOM 402 O GLN A 29 46.558 0.832 3.429 1.00 1.00 O ATOM 403 CB GLN A 29 44.346 -0.522 5.454 1.00 1.00 C ATOM 404 CG GLN A 29 43.810 -0.319 6.867 1.00 1.00 C ATOM 405 CD GLN A 29 43.466 -1.664 7.483 1.00 1.00 C ATOM 406 OE1 GLN A 29 43.688 -2.707 6.863 1.00 1.00 O ATOM 407 NE2 GLN A 29 42.922 -1.702 8.665 1.00 1.00 N ATOM 0 H GLN A 29 42.479 0.981 4.796 1.00 1.00 H new ATOM 0 HA GLN A 29 45.168 1.470 5.472 1.00 1.00 H new ATOM 0 HB2 GLN A 29 43.637 -1.103 4.864 1.00 1.00 H new ATOM 0 HB3 GLN A 29 45.276 -1.089 5.483 1.00 1.00 H new ATOM 0 HG2 GLN A 29 44.554 0.192 7.478 1.00 1.00 H new ATOM 0 HG3 GLN A 29 42.925 0.317 6.843 1.00 1.00 H new ATOM 0 HE21 GLN A 29 42.742 -0.835 9.171 1.00 1.00 H new ATOM 0 HE22 GLN A 29 42.676 -2.599 9.085 1.00 1.00 H new ATOM 416 N GLU A 30 44.629 0.253 2.437 1.00 1.00 N ATOM 417 CA GLU A 30 45.268 0.046 1.138 1.00 1.00 C ATOM 418 C GLU A 30 45.817 1.361 0.601 1.00 1.00 C ATOM 419 O GLU A 30 46.919 1.387 0.053 1.00 1.00 O ATOM 420 CB GLU A 30 44.268 -0.545 0.132 1.00 1.00 C ATOM 421 CG GLU A 30 43.921 -1.983 0.517 1.00 1.00 C ATOM 422 CD GLU A 30 42.862 -2.551 -0.427 1.00 1.00 C ATOM 423 OE1 GLU A 30 42.471 -1.849 -1.347 1.00 1.00 O ATOM 424 OE2 GLU A 30 42.454 -3.680 -0.214 1.00 1.00 O ATOM 0 H GLU A 30 43.623 0.084 2.453 1.00 1.00 H new ATOM 0 HA GLU A 30 46.091 -0.656 1.273 1.00 1.00 H new ATOM 0 HB2 GLU A 30 43.363 0.062 0.109 1.00 1.00 H new ATOM 0 HB3 GLU A 30 44.693 -0.522 -0.871 1.00 1.00 H new ATOM 0 HG2 GLU A 30 44.818 -2.602 0.481 1.00 1.00 H new ATOM 0 HG3 GLU A 30 43.555 -2.012 1.543 1.00 1.00 H new ATOM 431 N ILE A 31 45.076 2.452 0.770 1.00 1.00 N ATOM 432 CA ILE A 31 45.559 3.744 0.301 1.00 1.00 C ATOM 433 C ILE A 31 46.810 4.143 1.072 1.00 1.00 C ATOM 434 O ILE A 31 47.785 4.603 0.477 1.00 1.00 O ATOM 435 CB ILE A 31 44.478 4.817 0.471 1.00 1.00 C ATOM 436 CG1 ILE A 31 43.329 4.524 -0.499 1.00 1.00 C ATOM 437 CG2 ILE A 31 45.070 6.197 0.162 1.00 1.00 C ATOM 438 CD1 ILE A 31 42.126 5.392 -0.136 1.00 1.00 C ATOM 0 H ILE A 31 44.160 2.469 1.218 1.00 1.00 H new ATOM 0 HA ILE A 31 45.802 3.659 -0.758 1.00 1.00 H new ATOM 0 HB ILE A 31 44.108 4.808 1.496 1.00 1.00 H new ATOM 0 HG12 ILE A 31 43.642 4.727 -1.523 1.00 1.00 H new ATOM 0 HG13 ILE A 31 43.058 3.469 -0.452 1.00 1.00 H new ATOM 0 HG21 ILE A 31 44.300 6.959 0.283 1.00 1.00 H new ATOM 0 HG22 ILE A 31 45.893 6.401 0.846 1.00 1.00 H new ATOM 0 HG23 ILE A 31 45.438 6.214 -0.864 1.00 1.00 H new ATOM 0 HD11 ILE A 31 41.307 5.185 -0.825 1.00 1.00 H new ATOM 0 HD12 ILE A 31 41.809 5.167 0.882 1.00 1.00 H new ATOM 0 HD13 ILE A 31 42.402 6.444 -0.206 1.00 1.00 H new ATOM 450 N TYR A 32 46.789 3.950 2.384 1.00 1.00 N ATOM 451 CA TYR A 32 47.943 4.286 3.202 1.00 1.00 C ATOM 452 C TYR A 32 49.159 3.464 2.771 1.00 1.00 C ATOM 453 O TYR A 32 50.259 3.995 2.618 1.00 1.00 O ATOM 454 CB TYR A 32 47.630 4.004 4.669 1.00 1.00 C ATOM 455 CG TYR A 32 48.850 4.265 5.512 1.00 1.00 C ATOM 456 CD1 TYR A 32 49.213 5.581 5.816 1.00 1.00 C ATOM 457 CD2 TYR A 32 49.619 3.194 5.987 1.00 1.00 C ATOM 458 CE1 TYR A 32 50.345 5.830 6.600 1.00 1.00 C ATOM 459 CE2 TYR A 32 50.753 3.442 6.769 1.00 1.00 C ATOM 460 CZ TYR A 32 51.115 4.760 7.078 1.00 1.00 C ATOM 461 OH TYR A 32 52.235 5.004 7.852 1.00 1.00 O ATOM 0 H TYR A 32 45.996 3.567 2.898 1.00 1.00 H new ATOM 0 HA TYR A 32 48.169 5.344 3.072 1.00 1.00 H new ATOM 0 HB2 TYR A 32 46.806 4.635 5.002 1.00 1.00 H new ATOM 0 HB3 TYR A 32 47.309 2.969 4.789 1.00 1.00 H new ATOM 0 HD1 TYR A 32 48.620 6.404 5.446 1.00 1.00 H new ATOM 0 HD2 TYR A 32 49.337 2.179 5.750 1.00 1.00 H new ATOM 0 HE1 TYR A 32 50.625 6.846 6.837 1.00 1.00 H new ATOM 0 HE2 TYR A 32 51.349 2.618 7.134 1.00 1.00 H new ATOM 0 HH TYR A 32 52.653 4.153 8.101 1.00 1.00 H new ATOM 471 N LEU A 33 48.955 2.161 2.588 1.00 1.00 N ATOM 472 CA LEU A 33 50.048 1.282 2.183 1.00 1.00 C ATOM 473 C LEU A 33 50.578 1.673 0.806 1.00 1.00 C ATOM 474 O LEU A 33 51.788 1.687 0.576 1.00 1.00 O ATOM 475 CB LEU A 33 49.569 -0.175 2.154 1.00 1.00 C ATOM 476 CG LEU A 33 49.319 -0.661 3.586 1.00 1.00 C ATOM 477 CD1 LEU A 33 48.628 -2.026 3.545 1.00 1.00 C ATOM 478 CD2 LEU A 33 50.647 -0.779 4.351 1.00 1.00 C ATOM 0 H LEU A 33 48.056 1.696 2.712 1.00 1.00 H new ATOM 0 HA LEU A 33 50.854 1.385 2.910 1.00 1.00 H new ATOM 0 HB2 LEU A 33 48.655 -0.256 1.566 1.00 1.00 H new ATOM 0 HB3 LEU A 33 50.316 -0.805 1.670 1.00 1.00 H new ATOM 0 HG LEU A 33 48.682 0.060 4.099 1.00 1.00 H new ATOM 0 HD11 LEU A 33 48.449 -2.374 4.562 1.00 1.00 H new ATOM 0 HD12 LEU A 33 47.677 -1.937 3.019 1.00 1.00 H new ATOM 0 HD13 LEU A 33 49.265 -2.741 3.024 1.00 1.00 H new ATOM 0 HD21 LEU A 33 50.453 -1.125 5.366 1.00 1.00 H new ATOM 0 HD22 LEU A 33 51.297 -1.491 3.843 1.00 1.00 H new ATOM 0 HD23 LEU A 33 51.134 0.195 4.387 1.00 1.00 H new ATOM 490 N SER A 34 49.666 1.992 -0.105 1.00 1.00 N ATOM 491 CA SER A 34 50.054 2.388 -1.456 1.00 1.00 C ATOM 492 C SER A 34 50.798 3.717 -1.433 1.00 1.00 C ATOM 493 O SER A 34 51.718 3.937 -2.223 1.00 1.00 O ATOM 494 CB SER A 34 48.813 2.515 -2.338 1.00 1.00 C ATOM 495 OG SER A 34 47.938 3.486 -1.783 1.00 1.00 O ATOM 0 H SER A 34 48.660 1.985 0.064 1.00 1.00 H new ATOM 0 HA SER A 34 50.714 1.622 -1.862 1.00 1.00 H new ATOM 0 HB2 SER A 34 49.100 2.803 -3.349 1.00 1.00 H new ATOM 0 HB3 SER A 34 48.306 1.553 -2.413 1.00 1.00 H new ATOM 0 HG SER A 34 48.200 3.672 -0.857 1.00 1.00 H new ATOM 501 N GLY A 35 50.396 4.603 -0.530 1.00 1.00 N ATOM 502 CA GLY A 35 51.039 5.906 -0.420 1.00 1.00 C ATOM 503 C GLY A 35 52.491 5.768 0.019 1.00 1.00 C ATOM 504 O GLY A 35 53.343 6.529 -0.428 1.00 1.00 O ATOM 0 H GLY A 35 49.635 4.445 0.131 1.00 1.00 H new ATOM 0 HA2 GLY A 35 50.994 6.419 -1.381 1.00 1.00 H new ATOM 0 HA3 GLY A 35 50.497 6.523 0.297 1.00 1.00 H new ATOM 508 N LEU A 36 52.784 4.810 0.892 1.00 1.00 N ATOM 509 CA LEU A 36 54.150 4.618 1.378 1.00 1.00 C ATOM 510 C LEU A 36 55.076 4.272 0.215 1.00 1.00 C ATOM 511 O LEU A 36 56.191 4.784 0.136 1.00 1.00 O ATOM 512 CB LEU A 36 54.180 3.491 2.413 1.00 1.00 C ATOM 513 CG LEU A 36 53.453 3.938 3.691 1.00 1.00 C ATOM 514 CD1 LEU A 36 53.290 2.743 4.635 1.00 1.00 C ATOM 515 CD2 LEU A 36 54.253 5.044 4.400 1.00 1.00 C ATOM 0 H LEU A 36 52.101 4.157 1.277 1.00 1.00 H new ATOM 0 HA LEU A 36 54.492 5.543 1.843 1.00 1.00 H new ATOM 0 HB2 LEU A 36 53.704 2.599 2.006 1.00 1.00 H new ATOM 0 HB3 LEU A 36 55.211 3.225 2.645 1.00 1.00 H new ATOM 0 HG LEU A 36 52.472 4.328 3.419 1.00 1.00 H new ATOM 0 HD11 LEU A 36 52.774 3.062 5.541 1.00 1.00 H new ATOM 0 HD12 LEU A 36 52.707 1.966 4.141 1.00 1.00 H new ATOM 0 HD13 LEU A 36 54.272 2.349 4.897 1.00 1.00 H new ATOM 0 HD21 LEU A 36 53.727 5.351 5.304 1.00 1.00 H new ATOM 0 HD22 LEU A 36 55.240 4.666 4.666 1.00 1.00 H new ATOM 0 HD23 LEU A 36 54.360 5.900 3.734 1.00 1.00 H new ATOM 527 N ARG A 37 54.613 3.428 -0.695 1.00 1.00 N ATOM 528 CA ARG A 37 55.436 3.070 -1.841 1.00 1.00 C ATOM 529 C ARG A 37 55.705 4.304 -2.701 1.00 1.00 C ATOM 530 O ARG A 37 56.821 4.505 -3.183 1.00 1.00 O ATOM 531 CB ARG A 37 54.741 1.996 -2.678 1.00 1.00 C ATOM 532 CG ARG A 37 54.737 0.670 -1.916 1.00 1.00 C ATOM 533 CD ARG A 37 53.952 -0.373 -2.709 1.00 1.00 C ATOM 534 NE ARG A 37 54.613 -0.645 -3.980 1.00 1.00 N ATOM 535 CZ ARG A 37 54.054 -1.441 -4.884 1.00 1.00 C ATOM 536 NH1 ARG A 37 52.904 -2.001 -4.633 1.00 1.00 N ATOM 537 NH2 ARG A 37 54.653 -1.658 -6.025 1.00 1.00 N ATOM 0 H ARG A 37 53.694 2.987 -0.666 1.00 1.00 H new ATOM 0 HA ARG A 37 56.385 2.675 -1.478 1.00 1.00 H new ATOM 0 HB2 ARG A 37 53.719 2.301 -2.902 1.00 1.00 H new ATOM 0 HB3 ARG A 37 55.254 1.876 -3.632 1.00 1.00 H new ATOM 0 HG2 ARG A 37 55.759 0.327 -1.757 1.00 1.00 H new ATOM 0 HG3 ARG A 37 54.289 0.806 -0.931 1.00 1.00 H new ATOM 0 HD2 ARG A 37 53.869 -1.293 -2.130 1.00 1.00 H new ATOM 0 HD3 ARG A 37 52.938 -0.016 -2.888 1.00 1.00 H new ATOM 0 HE ARG A 37 55.518 -0.218 -4.178 1.00 1.00 H new ATOM 0 HH11 ARG A 37 52.435 -1.827 -3.744 1.00 1.00 H new ATOM 0 HH12 ARG A 37 52.473 -2.613 -5.326 1.00 1.00 H new ATOM 0 HH21 ARG A 37 55.551 -1.216 -6.222 1.00 1.00 H new ATOM 0 HH22 ARG A 37 54.223 -2.270 -6.719 1.00 1.00 H new ATOM 551 N SER A 38 54.680 5.140 -2.853 1.00 1.00 N ATOM 552 CA SER A 38 54.796 6.383 -3.619 1.00 1.00 C ATOM 553 C SER A 38 55.658 7.418 -2.886 1.00 1.00 C ATOM 554 O SER A 38 56.410 8.171 -3.513 1.00 1.00 O ATOM 555 CB SER A 38 53.408 6.969 -3.872 1.00 1.00 C ATOM 556 OG SER A 38 52.731 6.167 -4.834 1.00 1.00 O ATOM 0 H SER A 38 53.755 4.980 -2.454 1.00 1.00 H new ATOM 0 HA SER A 38 55.279 6.145 -4.567 1.00 1.00 H new ATOM 0 HB2 SER A 38 52.839 7.002 -2.943 1.00 1.00 H new ATOM 0 HB3 SER A 38 53.493 7.995 -4.231 1.00 1.00 H new ATOM 0 HG SER A 38 51.839 6.537 -4.999 1.00 1.00 H new ATOM 562 N TRP A 39 55.535 7.463 -1.557 1.00 1.00 N ATOM 563 CA TRP A 39 56.303 8.423 -0.768 1.00 1.00 C ATOM 564 C TRP A 39 57.804 8.191 -0.869 1.00 1.00 C ATOM 565 O TRP A 39 58.574 9.140 -0.848 1.00 1.00 O ATOM 566 CB TRP A 39 55.890 8.411 0.713 1.00 1.00 C ATOM 567 CG TRP A 39 54.583 9.114 0.889 1.00 1.00 C ATOM 568 CD1 TRP A 39 53.453 8.547 1.365 1.00 1.00 C ATOM 569 CD2 TRP A 39 54.249 10.508 0.599 1.00 1.00 C ATOM 570 NE1 TRP A 39 52.448 9.494 1.379 1.00 1.00 N ATOM 571 CE2 TRP A 39 52.887 10.718 0.916 1.00 1.00 C ATOM 572 CE3 TRP A 39 54.985 11.596 0.095 1.00 1.00 C ATOM 573 CZ2 TRP A 39 52.275 11.961 0.739 1.00 1.00 C ATOM 574 CZ3 TRP A 39 54.372 12.846 -0.084 1.00 1.00 C ATOM 575 CH2 TRP A 39 53.019 13.027 0.236 1.00 1.00 C ATOM 0 H TRP A 39 54.921 6.856 -1.014 1.00 1.00 H new ATOM 0 HA TRP A 39 56.074 9.400 -1.194 1.00 1.00 H new ATOM 0 HB2 TRP A 39 55.809 7.383 1.067 1.00 1.00 H new ATOM 0 HB3 TRP A 39 56.657 8.897 1.316 1.00 1.00 H new ATOM 0 HD1 TRP A 39 53.352 7.520 1.683 1.00 1.00 H new ATOM 0 HE1 TRP A 39 51.495 9.311 1.694 1.00 1.00 H new ATOM 0 HE3 TRP A 39 56.028 11.469 -0.156 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 51.233 12.095 0.990 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 54.947 13.674 -0.471 1.00 1.00 H new ATOM 0 HH2 TRP A 39 52.554 13.991 0.093 1.00 1.00 H new ATOM 586 N LYS A 40 58.229 6.939 -0.971 1.00 1.00 N ATOM 587 CA LYS A 40 59.657 6.660 -1.046 1.00 1.00 C ATOM 588 C LYS A 40 60.282 7.400 -2.229 1.00 1.00 C ATOM 589 O LYS A 40 61.347 8.000 -2.078 1.00 1.00 O ATOM 590 CB LYS A 40 59.883 5.157 -1.217 1.00 1.00 C ATOM 591 CG LYS A 40 61.380 4.857 -1.171 1.00 1.00 C ATOM 592 CD LYS A 40 61.604 3.351 -1.297 1.00 1.00 C ATOM 593 CE LYS A 40 63.104 3.051 -1.234 1.00 1.00 C ATOM 594 NZ LYS A 40 63.636 3.458 0.101 1.00 1.00 N ATOM 0 H LYS A 40 57.623 6.119 -1.003 1.00 1.00 H new ATOM 0 HA LYS A 40 60.126 7.000 -0.123 1.00 1.00 H new ATOM 0 HB2 LYS A 40 59.367 4.609 -0.428 1.00 1.00 H new ATOM 0 HB3 LYS A 40 59.463 4.821 -2.165 1.00 1.00 H new ATOM 0 HG2 LYS A 40 61.891 5.380 -1.979 1.00 1.00 H new ATOM 0 HG3 LYS A 40 61.806 5.221 -0.236 1.00 1.00 H new ATOM 0 HD2 LYS A 40 61.083 2.827 -0.495 1.00 1.00 H new ATOM 0 HD3 LYS A 40 61.189 2.988 -2.237 1.00 1.00 H new ATOM 0 HE2 LYS A 40 63.281 1.988 -1.399 1.00 1.00 H new ATOM 0 HE3 LYS A 40 63.627 3.588 -2.025 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 64.535 2.967 0.281 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 63.795 4.486 0.113 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 62.949 3.205 0.840 1.00 1.00 H new ATOM 608 N ARG A 41 59.654 7.376 -3.395 1.00 1.00 N ATOM 609 CA ARG A 41 60.238 8.074 -4.537 1.00 1.00 C ATOM 610 C ARG A 41 60.341 9.580 -4.262 1.00 1.00 C ATOM 611 O ARG A 41 61.356 10.225 -4.526 1.00 1.00 O ATOM 612 CB ARG A 41 59.386 7.828 -5.786 1.00 1.00 C ATOM 613 CG ARG A 41 60.055 8.481 -6.996 1.00 1.00 C ATOM 614 CD ARG A 41 59.242 8.183 -8.258 1.00 1.00 C ATOM 615 NE ARG A 41 57.933 8.822 -8.184 1.00 1.00 N ATOM 616 CZ ARG A 41 57.021 8.629 -9.128 1.00 1.00 C ATOM 617 NH1 ARG A 41 57.294 7.874 -10.156 1.00 1.00 N ATOM 618 NH2 ARG A 41 55.858 9.206 -9.036 1.00 1.00 N ATOM 0 H ARG A 41 58.771 6.899 -3.576 1.00 1.00 H new ATOM 0 HA ARG A 41 61.243 7.686 -4.702 1.00 1.00 H new ATOM 0 HB2 ARG A 41 59.270 6.757 -5.955 1.00 1.00 H new ATOM 0 HB3 ARG A 41 58.386 8.239 -5.644 1.00 1.00 H new ATOM 0 HG2 ARG A 41 60.129 9.558 -6.845 1.00 1.00 H new ATOM 0 HG3 ARG A 41 61.071 8.104 -7.109 1.00 1.00 H new ATOM 0 HD2 ARG A 41 59.779 8.541 -9.137 1.00 1.00 H new ATOM 0 HD3 ARG A 41 59.122 7.106 -8.374 1.00 1.00 H new ATOM 0 HE ARG A 41 57.715 9.428 -7.393 1.00 1.00 H new ATOM 0 HH11 ARG A 41 58.209 7.431 -10.235 1.00 1.00 H new ATOM 0 HH12 ARG A 41 56.592 7.726 -10.881 1.00 1.00 H new ATOM 0 HH21 ARG A 41 55.648 9.806 -8.238 1.00 1.00 H new ATOM 0 HH22 ARG A 41 55.156 9.058 -9.761 1.00 1.00 H new ATOM 632 N HIS A 42 59.247 10.098 -3.708 1.00 1.00 N ATOM 633 CA HIS A 42 59.130 11.517 -3.350 1.00 1.00 C ATOM 634 C HIS A 42 59.997 11.869 -2.137 1.00 1.00 C ATOM 635 O HIS A 42 60.532 12.972 -2.029 1.00 1.00 O ATOM 636 CB HIS A 42 57.669 11.847 -3.044 1.00 1.00 C ATOM 637 CG HIS A 42 56.871 11.805 -4.317 1.00 1.00 C ATOM 638 ND1 HIS A 42 56.353 10.625 -4.821 1.00 1.00 N ATOM 639 CD2 HIS A 42 56.483 12.791 -5.193 1.00 1.00 C ATOM 640 CE1 HIS A 42 55.687 10.925 -5.949 1.00 1.00 C ATOM 641 NE2 HIS A 42 55.732 12.230 -6.222 1.00 1.00 N ATOM 0 H HIS A 42 58.415 9.549 -3.493 1.00 1.00 H new ATOM 0 HA HIS A 42 59.481 12.107 -4.197 1.00 1.00 H new ATOM 0 HB2 HIS A 42 57.266 11.133 -2.325 1.00 1.00 H new ATOM 0 HB3 HIS A 42 57.595 12.834 -2.588 1.00 1.00 H new ATOM 0 HD1 HIS A 42 56.458 9.697 -4.411 1.00 1.00 H new ATOM 0 HD2 HIS A 42 56.724 13.839 -5.097 1.00 1.00 H new ATOM 0 HE1 HIS A 42 55.176 10.197 -6.561 1.00 1.00 H new ATOM 649 N LEU A 43 60.102 10.915 -1.223 1.00 1.00 N ATOM 650 CA LEU A 43 60.862 11.054 0.022 1.00 1.00 C ATOM 651 C LEU A 43 62.354 10.791 -0.219 1.00 1.00 C ATOM 652 O LEU A 43 63.178 10.954 0.676 1.00 1.00 O ATOM 653 CB LEU A 43 60.298 10.070 1.065 1.00 1.00 C ATOM 654 CG LEU A 43 60.905 10.301 2.461 1.00 1.00 C ATOM 655 CD1 LEU A 43 60.514 11.688 2.983 1.00 1.00 C ATOM 656 CD2 LEU A 43 60.367 9.237 3.418 1.00 1.00 C ATOM 0 H LEU A 43 59.655 10.004 -1.323 1.00 1.00 H new ATOM 0 HA LEU A 43 60.763 12.074 0.394 1.00 1.00 H new ATOM 0 HB2 LEU A 43 59.215 10.179 1.118 1.00 1.00 H new ATOM 0 HB3 LEU A 43 60.500 9.048 0.746 1.00 1.00 H new ATOM 0 HG LEU A 43 61.991 10.237 2.396 1.00 1.00 H new ATOM 0 HD11 LEU A 43 60.949 11.841 3.971 1.00 1.00 H new ATOM 0 HD12 LEU A 43 60.887 12.452 2.301 1.00 1.00 H new ATOM 0 HD13 LEU A 43 59.428 11.759 3.049 1.00 1.00 H new ATOM 0 HD21 LEU A 43 60.791 9.392 4.410 1.00 1.00 H new ATOM 0 HD22 LEU A 43 59.281 9.312 3.472 1.00 1.00 H new ATOM 0 HD23 LEU A 43 60.645 8.247 3.055 1.00 1.00 H new ATOM 668 N SER A 44 62.694 10.334 -1.418 1.00 1.00 N ATOM 669 CA SER A 44 64.075 9.987 -1.749 1.00 1.00 C ATOM 670 C SER A 44 65.067 11.116 -1.449 1.00 1.00 C ATOM 671 O SER A 44 66.166 10.840 -0.968 1.00 1.00 O ATOM 672 CB SER A 44 64.167 9.626 -3.229 1.00 1.00 C ATOM 673 OG SER A 44 63.301 8.531 -3.498 1.00 1.00 O ATOM 0 H SER A 44 62.032 10.194 -2.181 1.00 1.00 H new ATOM 0 HA SER A 44 64.347 9.140 -1.120 1.00 1.00 H new ATOM 0 HB2 SER A 44 63.890 10.483 -3.843 1.00 1.00 H new ATOM 0 HB3 SER A 44 65.193 9.366 -3.489 1.00 1.00 H new ATOM 0 HG SER A 44 62.831 8.276 -2.677 1.00 1.00 H new ATOM 679 N ARG A 45 64.739 12.369 -1.762 1.00 1.00 N ATOM 680 CA ARG A 45 65.713 13.438 -1.535 1.00 1.00 C ATOM 681 C ARG A 45 66.125 13.521 -0.063 1.00 1.00 C ATOM 682 O ARG A 45 67.313 13.568 0.256 1.00 1.00 O ATOM 683 CB ARG A 45 65.129 14.780 -1.974 1.00 1.00 C ATOM 684 CG ARG A 45 65.046 14.818 -3.502 1.00 1.00 C ATOM 685 CD ARG A 45 64.424 16.142 -3.952 1.00 1.00 C ATOM 686 NE ARG A 45 64.337 16.194 -5.408 1.00 1.00 N ATOM 687 CZ ARG A 45 65.328 16.694 -6.145 1.00 1.00 C ATOM 688 NH1 ARG A 45 66.425 17.125 -5.574 1.00 1.00 N ATOM 689 NH2 ARG A 45 65.203 16.748 -7.443 1.00 1.00 N ATOM 0 H ARG A 45 63.846 12.663 -2.157 1.00 1.00 H new ATOM 0 HA ARG A 45 66.599 13.208 -2.126 1.00 1.00 H new ATOM 0 HB2 ARG A 45 64.138 14.918 -1.541 1.00 1.00 H new ATOM 0 HB3 ARG A 45 65.752 15.597 -1.611 1.00 1.00 H new ATOM 0 HG2 ARG A 45 66.041 14.708 -3.933 1.00 1.00 H new ATOM 0 HG3 ARG A 45 64.447 13.982 -3.864 1.00 1.00 H new ATOM 0 HD2 ARG A 45 63.430 16.250 -3.518 1.00 1.00 H new ATOM 0 HD3 ARG A 45 65.024 16.976 -3.587 1.00 1.00 H new ATOM 0 HE ARG A 45 63.500 15.840 -5.871 1.00 1.00 H new ATOM 0 HH11 ARG A 45 66.524 17.079 -4.560 1.00 1.00 H new ATOM 0 HH12 ARG A 45 67.180 17.507 -6.143 1.00 1.00 H new ATOM 0 HH21 ARG A 45 64.350 16.409 -7.888 1.00 1.00 H new ATOM 0 HH22 ARG A 45 65.958 17.130 -8.013 1.00 1.00 H new ATOM 703 N PHE A 46 65.143 13.538 0.824 1.00 1.00 N ATOM 704 CA PHE A 46 65.418 13.614 2.256 1.00 1.00 C ATOM 705 C PHE A 46 66.088 12.338 2.746 1.00 1.00 C ATOM 706 O PHE A 46 66.979 12.377 3.594 1.00 1.00 O ATOM 707 CB PHE A 46 64.124 13.834 3.030 1.00 1.00 C ATOM 708 CG PHE A 46 63.590 15.212 2.730 1.00 1.00 C ATOM 709 CD1 PHE A 46 64.062 16.313 3.454 1.00 1.00 C ATOM 710 CD2 PHE A 46 62.623 15.391 1.731 1.00 1.00 C ATOM 711 CE1 PHE A 46 63.568 17.594 3.181 1.00 1.00 C ATOM 712 CE2 PHE A 46 62.130 16.671 1.457 1.00 1.00 C ATOM 713 CZ PHE A 46 62.601 17.773 2.181 1.00 1.00 C ATOM 0 H PHE A 46 64.153 13.501 0.583 1.00 1.00 H new ATOM 0 HA PHE A 46 66.091 14.454 2.426 1.00 1.00 H new ATOM 0 HB2 PHE A 46 63.389 13.079 2.753 1.00 1.00 H new ATOM 0 HB3 PHE A 46 64.304 13.727 4.100 1.00 1.00 H new ATOM 0 HD1 PHE A 46 64.807 16.174 4.223 1.00 1.00 H new ATOM 0 HD2 PHE A 46 62.259 14.541 1.173 1.00 1.00 H new ATOM 0 HE1 PHE A 46 63.931 18.444 3.740 1.00 1.00 H new ATOM 0 HE2 PHE A 46 61.386 16.809 0.687 1.00 1.00 H new ATOM 0 HZ PHE A 46 62.220 18.761 1.969 1.00 1.00 H new ATOM 723 N TRP A 47 65.645 11.208 2.207 1.00 1.00 N ATOM 724 CA TRP A 47 66.190 9.912 2.592 1.00 1.00 C ATOM 725 C TRP A 47 67.662 9.788 2.211 1.00 1.00 C ATOM 726 O TRP A 47 68.471 9.265 2.980 1.00 1.00 O ATOM 727 CB TRP A 47 65.396 8.792 1.922 1.00 1.00 C ATOM 728 CG TRP A 47 65.917 7.472 2.388 1.00 1.00 C ATOM 729 CD1 TRP A 47 65.515 6.835 3.510 1.00 1.00 C ATOM 730 CD2 TRP A 47 66.922 6.620 1.770 1.00 1.00 C ATOM 731 NE1 TRP A 47 66.204 5.644 3.620 1.00 1.00 N ATOM 732 CE2 TRP A 47 67.085 5.464 2.572 1.00 1.00 C ATOM 733 CE3 TRP A 47 67.699 6.733 0.602 1.00 1.00 C ATOM 734 CZ2 TRP A 47 67.989 4.456 2.227 1.00 1.00 C ATOM 735 CZ3 TRP A 47 68.607 5.721 0.253 1.00 1.00 C ATOM 736 CH2 TRP A 47 68.752 4.586 1.063 1.00 1.00 C ATOM 0 H TRP A 47 64.909 11.163 1.502 1.00 1.00 H new ATOM 0 HA TRP A 47 66.109 9.827 3.676 1.00 1.00 H new ATOM 0 HB2 TRP A 47 64.338 8.885 2.165 1.00 1.00 H new ATOM 0 HB3 TRP A 47 65.482 8.868 0.838 1.00 1.00 H new ATOM 0 HD1 TRP A 47 64.775 7.199 4.207 1.00 1.00 H new ATOM 0 HE1 TRP A 47 66.078 4.978 4.382 1.00 1.00 H new ATOM 0 HE3 TRP A 47 67.596 7.603 -0.029 1.00 1.00 H new ATOM 0 HZ2 TRP A 47 68.097 3.584 2.854 1.00 1.00 H new ATOM 0 HZ3 TRP A 47 69.198 5.817 -0.646 1.00 1.00 H new ATOM 0 HH2 TRP A 47 69.453 3.812 0.788 1.00 1.00 H new ATOM 747 N ASN A 48 67.999 10.275 1.018 1.00 1.00 N ATOM 748 CA ASN A 48 69.373 10.219 0.534 1.00 1.00 C ATOM 749 C ASN A 48 70.291 11.036 1.437 1.00 1.00 C ATOM 750 O ASN A 48 71.409 10.621 1.736 1.00 1.00 O ATOM 751 CB ASN A 48 69.451 10.768 -0.896 1.00 1.00 C ATOM 752 CG ASN A 48 68.952 9.733 -1.906 1.00 1.00 C ATOM 753 OD1 ASN A 48 68.408 10.100 -2.948 1.00 1.00 O ATOM 754 ND2 ASN A 48 69.122 8.460 -1.679 1.00 1.00 N ATOM 0 H ASN A 48 67.341 10.711 0.372 1.00 1.00 H new ATOM 0 HA ASN A 48 69.696 9.178 0.543 1.00 1.00 H new ATOM 0 HB2 ASN A 48 68.853 11.676 -0.974 1.00 1.00 H new ATOM 0 HB3 ASN A 48 70.480 11.043 -1.129 1.00 1.00 H new ATOM 0 HD21 ASN A 48 68.805 7.773 -2.363 1.00 1.00 H new ATOM 0 HD22 ASN A 48 69.572 8.151 -0.817 1.00 1.00 H new