USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=5 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!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -11:sc= 0.203 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HE2:sc= -0.0162 K(o=-0.016,f=-1.3!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.0771 K(o=-0.077,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 350 N PRO A 26 39.492 -1.633 5.708 1.00 1.00 N ATOM 351 CA PRO A 26 40.307 -2.408 4.726 1.00 1.00 C ATOM 352 C PRO A 26 40.715 -1.562 3.520 1.00 1.00 C ATOM 353 O PRO A 26 41.852 -1.637 3.056 1.00 1.00 O ATOM 354 CB PRO A 26 39.386 -3.550 4.296 1.00 1.00 C ATOM 355 CG PRO A 26 38.380 -3.688 5.389 1.00 1.00 C ATOM 356 CD PRO A 26 38.214 -2.302 6.008 1.00 1.00 C ATOM 0 HA PRO A 26 41.243 -2.754 5.164 1.00 1.00 H new ATOM 0 HB2 PRO A 26 38.903 -3.327 3.345 1.00 1.00 H new ATOM 0 HB3 PRO A 26 39.946 -4.475 4.160 1.00 1.00 H new ATOM 0 HG2 PRO A 26 37.431 -4.054 4.998 1.00 1.00 H new ATOM 0 HG3 PRO A 26 38.715 -4.408 6.136 1.00 1.00 H new ATOM 0 HD2 PRO A 26 37.370 -1.767 5.573 1.00 1.00 H new ATOM 0 HD3 PRO A 26 38.035 -2.361 7.082 1.00 1.00 H new ATOM 364 N VAL A 27 39.791 -0.734 3.040 1.00 1.00 N ATOM 365 CA VAL A 27 40.074 0.156 1.918 1.00 1.00 C ATOM 366 C VAL A 27 41.086 1.210 2.352 1.00 1.00 C ATOM 367 O VAL A 27 42.010 1.546 1.614 1.00 1.00 O ATOM 368 CB VAL A 27 38.782 0.821 1.436 1.00 1.00 C ATOM 369 CG1 VAL A 27 39.109 1.889 0.392 1.00 1.00 C ATOM 370 CG2 VAL A 27 37.885 -0.244 0.801 1.00 1.00 C ATOM 0 H VAL A 27 38.843 -0.661 3.409 1.00 1.00 H new ATOM 0 HA VAL A 27 40.492 -0.421 1.093 1.00 1.00 H new ATOM 0 HB VAL A 27 38.273 1.287 2.280 1.00 1.00 H new ATOM 0 HG11 VAL A 27 38.187 2.360 0.052 1.00 1.00 H new ATOM 0 HG12 VAL A 27 39.759 2.643 0.835 1.00 1.00 H new ATOM 0 HG13 VAL A 27 39.614 1.426 -0.456 1.00 1.00 H new ATOM 0 HG21 VAL A 27 36.961 0.218 0.454 1.00 1.00 H new ATOM 0 HG22 VAL A 27 38.403 -0.699 -0.043 1.00 1.00 H new ATOM 0 HG23 VAL A 27 37.652 -1.011 1.540 1.00 1.00 H new ATOM 380 N LEU A 28 40.881 1.737 3.551 1.00 1.00 N ATOM 381 CA LEU A 28 41.764 2.766 4.092 1.00 1.00 C ATOM 382 C LEU A 28 43.181 2.234 4.286 1.00 1.00 C ATOM 383 O LEU A 28 44.156 2.935 4.011 1.00 1.00 O ATOM 384 CB LEU A 28 41.246 3.267 5.438 1.00 1.00 C ATOM 385 CG LEU A 28 39.933 4.034 5.239 1.00 1.00 C ATOM 386 CD1 LEU A 28 39.322 4.335 6.610 1.00 1.00 C ATOM 387 CD2 LEU A 28 40.190 5.349 4.486 1.00 1.00 C ATOM 0 H LEU A 28 40.113 1.471 4.168 1.00 1.00 H new ATOM 0 HA LEU A 28 41.782 3.584 3.372 1.00 1.00 H new ATOM 0 HB2 LEU A 28 41.087 2.426 6.112 1.00 1.00 H new ATOM 0 HB3 LEU A 28 41.988 3.914 5.905 1.00 1.00 H new ATOM 0 HG LEU A 28 39.246 3.426 4.650 1.00 1.00 H new ATOM 0 HD11 LEU A 28 38.387 4.881 6.480 1.00 1.00 H new ATOM 0 HD12 LEU A 28 39.126 3.400 7.134 1.00 1.00 H new ATOM 0 HD13 LEU A 28 40.017 4.939 7.193 1.00 1.00 H new ATOM 0 HD21 LEU A 28 39.249 5.882 4.353 1.00 1.00 H new ATOM 0 HD22 LEU A 28 40.879 5.968 5.060 1.00 1.00 H new ATOM 0 HD23 LEU A 28 40.625 5.131 3.511 1.00 1.00 H new ATOM 399 N GLN A 29 43.293 1.002 4.787 1.00 1.00 N ATOM 400 CA GLN A 29 44.608 0.408 5.033 1.00 1.00 C ATOM 401 C GLN A 29 45.376 0.232 3.735 1.00 1.00 C ATOM 402 O GLN A 29 46.575 0.507 3.679 1.00 1.00 O ATOM 403 CB GLN A 29 44.464 -0.957 5.722 1.00 1.00 C ATOM 404 CG GLN A 29 43.964 -0.752 7.154 1.00 1.00 C ATOM 405 CD GLN A 29 43.738 -2.090 7.852 1.00 1.00 C ATOM 406 OE1 GLN A 29 44.041 -3.149 7.302 1.00 1.00 O ATOM 407 NE2 GLN A 29 43.212 -2.094 9.047 1.00 1.00 N ATOM 0 H GLN A 29 42.502 0.404 5.027 1.00 1.00 H new ATOM 0 HA GLN A 29 45.159 1.087 5.684 1.00 1.00 H new ATOM 0 HB2 GLN A 29 43.767 -1.585 5.168 1.00 1.00 H new ATOM 0 HB3 GLN A 29 45.423 -1.476 5.730 1.00 1.00 H new ATOM 0 HG2 GLN A 29 44.689 -0.163 7.715 1.00 1.00 H new ATOM 0 HG3 GLN A 29 43.034 -0.183 7.140 1.00 1.00 H new ATOM 0 HE21 GLN A 29 42.963 -1.213 9.498 1.00 1.00 H new ATOM 0 HE22 GLN A 29 43.050 -2.978 9.530 1.00 1.00 H new ATOM 416 N GLU A 30 44.695 -0.213 2.693 1.00 1.00 N ATOM 417 CA GLU A 30 45.366 -0.407 1.418 1.00 1.00 C ATOM 418 C GLU A 30 45.788 0.935 0.825 1.00 1.00 C ATOM 419 O GLU A 30 46.879 1.043 0.269 1.00 1.00 O ATOM 420 CB GLU A 30 44.446 -1.130 0.440 1.00 1.00 C ATOM 421 CG GLU A 30 44.184 -2.551 0.946 1.00 1.00 C ATOM 422 CD GLU A 30 43.205 -3.252 0.013 1.00 1.00 C ATOM 423 OE1 GLU A 30 42.821 -2.645 -0.970 1.00 1.00 O ATOM 424 OE2 GLU A 30 42.851 -4.381 0.299 1.00 1.00 O ATOM 0 H GLU A 30 43.701 -0.442 2.701 1.00 1.00 H new ATOM 0 HA GLU A 30 46.255 -1.014 1.590 1.00 1.00 H new ATOM 0 HB2 GLU A 30 43.505 -0.588 0.340 1.00 1.00 H new ATOM 0 HB3 GLU A 30 44.902 -1.163 -0.549 1.00 1.00 H new ATOM 0 HG2 GLU A 30 45.119 -3.109 0.995 1.00 1.00 H new ATOM 0 HG3 GLU A 30 43.779 -2.519 1.957 1.00 1.00 H new ATOM 431 N ILE A 31 44.954 1.962 0.955 1.00 1.00 N ATOM 432 CA ILE A 31 45.319 3.271 0.422 1.00 1.00 C ATOM 433 C ILE A 31 46.550 3.791 1.162 1.00 1.00 C ATOM 434 O ILE A 31 47.479 4.321 0.547 1.00 1.00 O ATOM 435 CB ILE A 31 44.154 4.252 0.583 1.00 1.00 C ATOM 436 CG1 ILE A 31 42.999 3.819 -0.335 1.00 1.00 C ATOM 437 CG2 ILE A 31 44.628 5.656 0.187 1.00 1.00 C ATOM 438 CD1 ILE A 31 41.718 4.566 0.050 1.00 1.00 C ATOM 0 H ILE A 31 44.043 1.918 1.412 1.00 1.00 H new ATOM 0 HA ILE A 31 45.547 3.177 -0.640 1.00 1.00 H new ATOM 0 HB ILE A 31 43.811 4.259 1.618 1.00 1.00 H new ATOM 0 HG12 ILE A 31 43.252 4.026 -1.375 1.00 1.00 H new ATOM 0 HG13 ILE A 31 42.842 2.744 -0.253 1.00 1.00 H new ATOM 0 HG21 ILE A 31 43.805 6.363 0.298 1.00 1.00 H new ATOM 0 HG22 ILE A 31 45.454 5.956 0.832 1.00 1.00 H new ATOM 0 HG23 ILE A 31 44.962 5.648 -0.851 1.00 1.00 H new ATOM 0 HD11 ILE A 31 40.904 4.254 -0.605 1.00 1.00 H new ATOM 0 HD12 ILE A 31 41.460 4.337 1.084 1.00 1.00 H new ATOM 0 HD13 ILE A 31 41.877 5.639 -0.055 1.00 1.00 H new ATOM 450 N TYR A 32 46.562 3.636 2.480 1.00 1.00 N ATOM 451 CA TYR A 32 47.693 4.097 3.275 1.00 1.00 C ATOM 452 C TYR A 32 48.978 3.372 2.862 1.00 1.00 C ATOM 453 O TYR A 32 50.017 4.002 2.663 1.00 1.00 O ATOM 454 CB TYR A 32 47.408 3.846 4.753 1.00 1.00 C ATOM 455 CG TYR A 32 48.605 4.234 5.577 1.00 1.00 C ATOM 456 CD1 TYR A 32 48.853 5.584 5.842 1.00 1.00 C ATOM 457 CD2 TYR A 32 49.451 3.247 6.089 1.00 1.00 C ATOM 458 CE1 TYR A 32 49.951 5.948 6.627 1.00 1.00 C ATOM 459 CE2 TYR A 32 50.553 3.609 6.868 1.00 1.00 C ATOM 460 CZ TYR A 32 50.802 4.959 7.140 1.00 1.00 C ATOM 461 OH TYR A 32 51.879 5.314 7.920 1.00 1.00 O ATOM 0 H TYR A 32 45.811 3.200 3.016 1.00 1.00 H new ATOM 0 HA TYR A 32 47.832 5.164 3.103 1.00 1.00 H new ATOM 0 HB2 TYR A 32 46.537 4.421 5.067 1.00 1.00 H new ATOM 0 HB3 TYR A 32 47.170 2.794 4.913 1.00 1.00 H new ATOM 0 HD1 TYR A 32 48.198 6.344 5.441 1.00 1.00 H new ATOM 0 HD2 TYR A 32 49.253 2.205 5.883 1.00 1.00 H new ATOM 0 HE1 TYR A 32 50.143 6.990 6.838 1.00 1.00 H new ATOM 0 HE2 TYR A 32 51.212 2.848 7.260 1.00 1.00 H new ATOM 0 HH TYR A 32 52.364 4.508 8.194 1.00 1.00 H new ATOM 471 N LEU A 33 48.910 2.053 2.727 1.00 1.00 N ATOM 472 CA LEU A 33 50.088 1.288 2.330 1.00 1.00 C ATOM 473 C LEU A 33 50.550 1.680 0.937 1.00 1.00 C ATOM 474 O LEU A 33 51.748 1.811 0.676 1.00 1.00 O ATOM 475 CB LEU A 33 49.782 -0.205 2.343 1.00 1.00 C ATOM 476 CG LEU A 33 49.597 -0.676 3.786 1.00 1.00 C ATOM 477 CD1 LEU A 33 49.080 -2.117 3.794 1.00 1.00 C ATOM 478 CD2 LEU A 33 50.933 -0.605 4.543 1.00 1.00 C ATOM 0 H LEU A 33 48.069 1.498 2.883 1.00 1.00 H new ATOM 0 HA LEU A 33 50.879 1.510 3.046 1.00 1.00 H new ATOM 0 HB2 LEU A 33 48.880 -0.407 1.765 1.00 1.00 H new ATOM 0 HB3 LEU A 33 50.594 -0.757 1.870 1.00 1.00 H new ATOM 0 HG LEU A 33 48.875 -0.026 4.280 1.00 1.00 H new ATOM 0 HD11 LEU A 33 48.949 -2.451 4.823 1.00 1.00 H new ATOM 0 HD12 LEU A 33 48.124 -2.163 3.273 1.00 1.00 H new ATOM 0 HD13 LEU A 33 49.799 -2.764 3.292 1.00 1.00 H new ATOM 0 HD21 LEU A 33 50.788 -0.943 5.569 1.00 1.00 H new ATOM 0 HD22 LEU A 33 51.665 -1.245 4.050 1.00 1.00 H new ATOM 0 HD23 LEU A 33 51.295 0.423 4.547 1.00 1.00 H new ATOM 490 N SER A 34 49.587 1.859 0.044 1.00 1.00 N ATOM 491 CA SER A 34 49.900 2.235 -1.325 1.00 1.00 C ATOM 492 C SER A 34 50.508 3.635 -1.347 1.00 1.00 C ATOM 493 O SER A 34 51.410 3.915 -2.138 1.00 1.00 O ATOM 494 CB SER A 34 48.636 2.195 -2.183 1.00 1.00 C ATOM 495 OG SER A 34 47.673 3.088 -1.643 1.00 1.00 O ATOM 0 H SER A 34 48.592 1.751 0.241 1.00 1.00 H new ATOM 0 HA SER A 34 50.621 1.527 -1.734 1.00 1.00 H new ATOM 0 HB2 SER A 34 48.871 2.474 -3.210 1.00 1.00 H new ATOM 0 HB3 SER A 34 48.234 1.182 -2.211 1.00 1.00 H new ATOM 0 HG SER A 34 47.966 3.388 -0.757 1.00 1.00 H new ATOM 501 N GLY A 35 50.021 4.505 -0.462 1.00 1.00 N ATOM 502 CA GLY A 35 50.538 5.866 -0.370 1.00 1.00 C ATOM 503 C GLY A 35 51.983 5.855 0.103 1.00 1.00 C ATOM 504 O GLY A 35 52.792 6.665 -0.337 1.00 1.00 O ATOM 0 H GLY A 35 49.273 4.291 0.197 1.00 1.00 H new ATOM 0 HA2 GLY A 35 50.471 6.353 -1.343 1.00 1.00 H new ATOM 0 HA3 GLY A 35 49.927 6.448 0.321 1.00 1.00 H new ATOM 508 N LEU A 36 52.306 4.935 1.003 1.00 1.00 N ATOM 509 CA LEU A 36 53.654 4.826 1.536 1.00 1.00 C ATOM 510 C LEU A 36 54.636 4.504 0.417 1.00 1.00 C ATOM 511 O LEU A 36 55.711 5.097 0.341 1.00 1.00 O ATOM 512 CB LEU A 36 53.685 3.717 2.597 1.00 1.00 C ATOM 513 CG LEU A 36 55.104 3.548 3.161 1.00 1.00 C ATOM 514 CD1 LEU A 36 55.601 4.866 3.753 1.00 1.00 C ATOM 515 CD2 LEU A 36 55.103 2.482 4.258 1.00 1.00 C ATOM 0 H LEU A 36 51.648 4.252 1.379 1.00 1.00 H new ATOM 0 HA LEU A 36 53.944 5.774 1.989 1.00 1.00 H new ATOM 0 HB2 LEU A 36 52.993 3.959 3.404 1.00 1.00 H new ATOM 0 HB3 LEU A 36 53.348 2.778 2.159 1.00 1.00 H new ATOM 0 HG LEU A 36 55.764 3.244 2.348 1.00 1.00 H new ATOM 0 HD11 LEU A 36 56.608 4.731 4.149 1.00 1.00 H new ATOM 0 HD12 LEU A 36 55.616 5.631 2.977 1.00 1.00 H new ATOM 0 HD13 LEU A 36 54.934 5.178 4.557 1.00 1.00 H new ATOM 0 HD21 LEU A 36 56.112 2.367 4.654 1.00 1.00 H new ATOM 0 HD22 LEU A 36 54.431 2.786 5.060 1.00 1.00 H new ATOM 0 HD23 LEU A 36 54.766 1.533 3.842 1.00 1.00 H new ATOM 527 N ARG A 37 54.265 3.586 -0.463 1.00 1.00 N ATOM 528 CA ARG A 37 55.144 3.242 -1.572 1.00 1.00 C ATOM 529 C ARG A 37 55.366 4.445 -2.474 1.00 1.00 C ATOM 530 O ARG A 37 56.488 4.714 -2.894 1.00 1.00 O ATOM 531 CB ARG A 37 54.550 2.088 -2.374 1.00 1.00 C ATOM 532 CG ARG A 37 54.664 0.815 -1.548 1.00 1.00 C ATOM 533 CD ARG A 37 54.050 -0.348 -2.314 1.00 1.00 C ATOM 534 NE ARG A 37 54.159 -1.558 -1.521 1.00 1.00 N ATOM 535 CZ ARG A 37 53.222 -1.868 -0.640 1.00 1.00 C ATOM 536 NH1 ARG A 37 52.217 -1.057 -0.455 1.00 1.00 N ATOM 537 NH2 ARG A 37 53.316 -2.965 0.056 1.00 1.00 N ATOM 0 H ARG A 37 53.382 3.076 -0.434 1.00 1.00 H new ATOM 0 HA ARG A 37 56.107 2.933 -1.165 1.00 1.00 H new ATOM 0 HB2 ARG A 37 53.506 2.291 -2.614 1.00 1.00 H new ATOM 0 HB3 ARG A 37 55.078 1.974 -3.321 1.00 1.00 H new ATOM 0 HG2 ARG A 37 55.711 0.606 -1.327 1.00 1.00 H new ATOM 0 HG3 ARG A 37 54.156 0.943 -0.592 1.00 1.00 H new ATOM 0 HD2 ARG A 37 53.004 -0.139 -2.537 1.00 1.00 H new ATOM 0 HD3 ARG A 37 54.559 -0.479 -3.269 1.00 1.00 H new ATOM 0 HE ARG A 37 54.963 -2.174 -1.643 1.00 1.00 H new ATOM 0 HH11 ARG A 37 52.157 -0.190 -0.988 1.00 1.00 H new ATOM 0 HH12 ARG A 37 51.491 -1.290 0.223 1.00 1.00 H new ATOM 0 HH21 ARG A 37 54.113 -3.587 -0.078 1.00 1.00 H new ATOM 0 HH22 ARG A 37 52.592 -3.202 0.735 1.00 1.00 H new ATOM 551 N SER A 38 54.302 5.188 -2.740 1.00 1.00 N ATOM 552 CA SER A 38 54.410 6.385 -3.562 1.00 1.00 C ATOM 553 C SER A 38 55.163 7.482 -2.809 1.00 1.00 C ATOM 554 O SER A 38 55.899 8.268 -3.399 1.00 1.00 O ATOM 555 CB SER A 38 53.019 6.888 -3.946 1.00 1.00 C ATOM 556 OG SER A 38 52.416 5.966 -4.843 1.00 1.00 O ATOM 0 H SER A 38 53.361 4.986 -2.402 1.00 1.00 H new ATOM 0 HA SER A 38 54.963 6.133 -4.467 1.00 1.00 H new ATOM 0 HB2 SER A 38 52.402 7.002 -3.055 1.00 1.00 H new ATOM 0 HB3 SER A 38 53.091 7.871 -4.411 1.00 1.00 H new ATOM 0 HG SER A 38 51.523 6.286 -5.089 1.00 1.00 H new ATOM 562 N TRP A 39 54.945 7.529 -1.498 1.00 1.00 N ATOM 563 CA TRP A 39 55.562 8.529 -0.631 1.00 1.00 C ATOM 564 C TRP A 39 57.091 8.436 -0.660 1.00 1.00 C ATOM 565 O TRP A 39 57.791 9.446 -0.601 1.00 1.00 O ATOM 566 CB TRP A 39 55.035 8.354 0.801 1.00 1.00 C ATOM 567 CG TRP A 39 55.541 9.448 1.684 1.00 1.00 C ATOM 568 CD1 TRP A 39 55.064 10.712 1.693 1.00 1.00 C ATOM 569 CD2 TRP A 39 56.563 9.389 2.724 1.00 1.00 C ATOM 570 NE1 TRP A 39 55.752 11.446 2.641 1.00 1.00 N ATOM 571 CE2 TRP A 39 56.685 10.672 3.309 1.00 1.00 C ATOM 572 CE3 TRP A 39 57.399 8.360 3.204 1.00 1.00 C ATOM 573 CZ2 TRP A 39 57.601 10.924 4.337 1.00 1.00 C ATOM 574 CZ3 TRP A 39 58.319 8.609 4.239 1.00 1.00 C ATOM 575 CH2 TRP A 39 58.420 9.888 4.804 1.00 1.00 C ATOM 0 H TRP A 39 54.336 6.875 -1.006 1.00 1.00 H new ATOM 0 HA TRP A 39 55.294 9.519 -0.999 1.00 1.00 H new ATOM 0 HB2 TRP A 39 53.945 8.358 0.796 1.00 1.00 H new ATOM 0 HB3 TRP A 39 55.349 7.387 1.194 1.00 1.00 H new ATOM 0 HD1 TRP A 39 54.273 11.088 1.061 1.00 1.00 H new ATOM 0 HE1 TRP A 39 55.592 12.436 2.826 1.00 1.00 H new ATOM 0 HE3 TRP A 39 57.333 7.372 2.773 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 57.676 11.912 4.768 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 58.951 7.811 4.600 1.00 1.00 H new ATOM 0 HH2 TRP A 39 59.128 10.074 5.598 1.00 1.00 H new ATOM 586 N LYS A 40 57.599 7.207 -0.731 1.00 1.00 N ATOM 587 CA LYS A 40 59.045 6.965 -0.735 1.00 1.00 C ATOM 588 C LYS A 40 59.731 7.657 -1.924 1.00 1.00 C ATOM 589 O LYS A 40 60.876 8.101 -1.781 1.00 1.00 O ATOM 590 CB LYS A 40 59.312 5.451 -0.779 1.00 1.00 C ATOM 591 CG LYS A 40 60.812 5.169 -0.649 1.00 1.00 C ATOM 592 CD LYS A 40 61.044 3.657 -0.637 1.00 1.00 C ATOM 593 CE LYS A 40 62.542 3.386 -0.503 1.00 1.00 C ATOM 594 NZ LYS A 40 62.779 1.919 -0.461 1.00 1.00 N ATOM 0 H LYS A 40 57.032 6.361 -0.787 1.00 1.00 H new ATOM 0 HA LYS A 40 59.464 7.387 0.179 1.00 1.00 H new ATOM 0 HB2 LYS A 40 58.771 4.956 0.028 1.00 1.00 H new ATOM 0 HB3 LYS A 40 58.937 5.036 -1.715 1.00 1.00 H new ATOM 0 HG2 LYS A 40 61.352 5.625 -1.479 1.00 1.00 H new ATOM 0 HG3 LYS A 40 61.199 5.615 0.267 1.00 1.00 H new ATOM 0 HD2 LYS A 40 60.503 3.199 0.191 1.00 1.00 H new ATOM 0 HD3 LYS A 40 60.661 3.210 -1.554 1.00 1.00 H new ATOM 0 HE2 LYS A 40 63.079 3.828 -1.342 1.00 1.00 H new ATOM 0 HE3 LYS A 40 62.927 3.853 0.403 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 63.798 1.735 -0.370 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 62.279 1.510 0.354 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 62.426 1.485 -1.338 1.00 1.00 H new ATOM 608 N ARG A 41 59.081 7.795 -3.076 1.00 1.00 N ATOM 609 CA ARG A 41 59.750 8.486 -4.181 1.00 1.00 C ATOM 610 C ARG A 41 60.038 9.923 -3.746 1.00 1.00 C ATOM 611 O ARG A 41 61.125 10.468 -3.940 1.00 1.00 O ATOM 612 CB ARG A 41 58.847 8.482 -5.418 1.00 1.00 C ATOM 613 CG ARG A 41 59.578 9.115 -6.609 1.00 1.00 C ATOM 614 CD ARG A 41 58.653 9.120 -7.827 1.00 1.00 C ATOM 615 NE ARG A 41 57.506 9.979 -7.566 1.00 1.00 N ATOM 616 CZ ARG A 41 56.520 10.097 -8.449 1.00 1.00 C ATOM 617 NH1 ARG A 41 56.552 9.407 -9.552 1.00 1.00 N ATOM 618 NH2 ARG A 41 55.515 10.894 -8.209 1.00 1.00 N ATOM 0 H ARG A 41 58.138 7.457 -3.268 1.00 1.00 H new ATOM 0 HA ARG A 41 60.682 7.980 -4.432 1.00 1.00 H new ATOM 0 HB2 ARG A 41 58.556 7.460 -5.662 1.00 1.00 H new ATOM 0 HB3 ARG A 41 57.930 9.033 -5.210 1.00 1.00 H new ATOM 0 HG2 ARG A 41 59.881 10.133 -6.365 1.00 1.00 H new ATOM 0 HG3 ARG A 41 60.487 8.556 -6.831 1.00 1.00 H new ATOM 0 HD2 ARG A 41 59.193 9.474 -8.705 1.00 1.00 H new ATOM 0 HD3 ARG A 41 58.318 8.106 -8.046 1.00 1.00 H new ATOM 0 HE ARG A 41 57.459 10.499 -6.690 1.00 1.00 H new ATOM 0 HH11 ARG A 41 57.333 8.777 -9.737 1.00 1.00 H new ATOM 0 HH12 ARG A 41 55.796 9.496 -10.231 1.00 1.00 H new ATOM 0 HH21 ARG A 41 55.484 11.429 -7.341 1.00 1.00 H new ATOM 0 HH22 ARG A 41 54.760 10.982 -8.889 1.00 1.00 H new ATOM 632 N HIS A 42 59.016 10.497 -3.130 1.00 1.00 N ATOM 633 CA HIS A 42 59.110 11.864 -2.624 1.00 1.00 C ATOM 634 C HIS A 42 60.140 11.935 -1.494 1.00 1.00 C ATOM 635 O HIS A 42 60.700 12.992 -1.206 1.00 1.00 O ATOM 636 CB HIS A 42 57.741 12.337 -2.122 1.00 1.00 C ATOM 637 CG HIS A 42 56.825 12.555 -3.303 1.00 1.00 C ATOM 638 ND1 HIS A 42 55.530 13.033 -3.163 1.00 1.00 N ATOM 639 CD2 HIS A 42 57.006 12.364 -4.653 1.00 1.00 C ATOM 640 CE1 HIS A 42 54.989 13.119 -4.397 1.00 1.00 C ATOM 641 NE2 HIS A 42 55.847 12.722 -5.340 1.00 1.00 N ATOM 0 H HIS A 42 58.117 10.044 -2.968 1.00 1.00 H new ATOM 0 HA HIS A 42 59.431 12.519 -3.434 1.00 1.00 H new ATOM 0 HB2 HIS A 42 57.313 11.596 -1.447 1.00 1.00 H new ATOM 0 HB3 HIS A 42 57.848 13.262 -1.555 1.00 1.00 H new ATOM 0 HD1 HIS A 42 55.070 13.276 -2.286 1.00 1.00 H new ATOM 0 HD2 HIS A 42 57.910 11.992 -5.112 1.00 1.00 H new ATOM 0 HE1 HIS A 42 53.986 13.466 -4.597 1.00 1.00 H new ATOM 649 N LEU A 43 60.391 10.790 -0.879 1.00 1.00 N ATOM 650 CA LEU A 43 61.357 10.665 0.210 1.00 1.00 C ATOM 651 C LEU A 43 62.790 10.543 -0.325 1.00 1.00 C ATOM 652 O LEU A 43 63.743 10.530 0.450 1.00 1.00 O ATOM 653 CB LEU A 43 61.011 9.435 1.055 1.00 1.00 C ATOM 654 CG LEU A 43 61.663 9.515 2.442 1.00 1.00 C ATOM 655 CD1 LEU A 43 61.058 10.669 3.257 1.00 1.00 C ATOM 656 CD2 LEU A 43 61.409 8.192 3.168 1.00 1.00 C ATOM 0 H LEU A 43 59.929 9.913 -1.120 1.00 1.00 H new ATOM 0 HA LEU A 43 61.304 11.565 0.823 1.00 1.00 H new ATOM 0 HB2 LEU A 43 59.929 9.357 1.163 1.00 1.00 H new ATOM 0 HB3 LEU A 43 61.347 8.533 0.544 1.00 1.00 H new ATOM 0 HG LEU A 43 62.732 9.695 2.332 1.00 1.00 H new ATOM 0 HD11 LEU A 43 61.533 10.710 4.237 1.00 1.00 H new ATOM 0 HD12 LEU A 43 61.224 11.610 2.734 1.00 1.00 H new ATOM 0 HD13 LEU A 43 59.987 10.506 3.379 1.00 1.00 H new ATOM 0 HD21 LEU A 43 61.865 8.227 4.158 1.00 1.00 H new ATOM 0 HD22 LEU A 43 60.335 8.032 3.268 1.00 1.00 H new ATOM 0 HD23 LEU A 43 61.846 7.373 2.596 1.00 1.00 H new ATOM 668 N SER A 44 62.948 10.386 -1.639 1.00 1.00 N ATOM 669 CA SER A 44 64.275 10.179 -2.216 1.00 1.00 C ATOM 670 C SER A 44 65.242 11.312 -1.876 1.00 1.00 C ATOM 671 O SER A 44 66.388 11.038 -1.524 1.00 1.00 O ATOM 672 CB SER A 44 64.167 10.064 -3.737 1.00 1.00 C ATOM 673 OG SER A 44 65.463 10.178 -4.313 1.00 1.00 O ATOM 0 H SER A 44 62.185 10.398 -2.316 1.00 1.00 H new ATOM 0 HA SER A 44 64.669 9.258 -1.786 1.00 1.00 H new ATOM 0 HB2 SER A 44 63.719 9.109 -4.010 1.00 1.00 H new ATOM 0 HB3 SER A 44 63.514 10.845 -4.126 1.00 1.00 H new ATOM 0 HG SER A 44 65.395 10.103 -5.288 1.00 1.00 H new ATOM 679 N ARG A 45 64.838 12.572 -2.000 1.00 1.00 N ATOM 680 CA ARG A 45 65.790 13.638 -1.703 1.00 1.00 C ATOM 681 C ARG A 45 66.235 13.577 -0.250 1.00 1.00 C ATOM 682 O ARG A 45 67.429 13.614 0.047 1.00 1.00 O ATOM 683 CB ARG A 45 65.191 15.008 -2.014 1.00 1.00 C ATOM 684 CG ARG A 45 65.090 15.179 -3.526 1.00 1.00 C ATOM 685 CD ARG A 45 64.452 16.529 -3.848 1.00 1.00 C ATOM 686 NE ARG A 45 64.388 16.716 -5.288 1.00 1.00 N ATOM 687 CZ ARG A 45 63.803 17.783 -5.819 1.00 1.00 C ATOM 688 NH1 ARG A 45 63.212 18.660 -5.055 1.00 1.00 N ATOM 689 NH2 ARG A 45 63.821 17.954 -7.109 1.00 1.00 N ATOM 0 H ARG A 45 63.907 12.872 -2.289 1.00 1.00 H new ATOM 0 HA ARG A 45 66.663 13.491 -2.339 1.00 1.00 H new ATOM 0 HB2 ARG A 45 64.205 15.099 -1.559 1.00 1.00 H new ATOM 0 HB3 ARG A 45 65.813 15.795 -1.588 1.00 1.00 H new ATOM 0 HG2 ARG A 45 66.081 15.117 -3.976 1.00 1.00 H new ATOM 0 HG3 ARG A 45 64.495 14.373 -3.954 1.00 1.00 H new ATOM 0 HD2 ARG A 45 63.450 16.578 -3.421 1.00 1.00 H new ATOM 0 HD3 ARG A 45 65.032 17.332 -3.394 1.00 1.00 H new ATOM 0 HE ARG A 45 64.800 16.014 -5.902 1.00 1.00 H new ATOM 0 HH11 ARG A 45 63.198 18.528 -4.044 1.00 1.00 H new ATOM 0 HH12 ARG A 45 62.764 19.478 -5.469 1.00 1.00 H new ATOM 0 HH21 ARG A 45 64.283 17.270 -7.708 1.00 1.00 H new ATOM 0 HH22 ARG A 45 63.373 18.772 -7.521 1.00 1.00 H new ATOM 703 N PHE A 46 65.275 13.457 0.650 1.00 1.00 N ATOM 704 CA PHE A 46 65.566 13.363 2.070 1.00 1.00 C ATOM 705 C PHE A 46 66.391 12.109 2.366 1.00 1.00 C ATOM 706 O PHE A 46 67.360 12.149 3.125 1.00 1.00 O ATOM 707 CB PHE A 46 64.260 13.331 2.863 1.00 1.00 C ATOM 708 CG PHE A 46 64.569 13.170 4.334 1.00 1.00 C ATOM 709 CD1 PHE A 46 65.130 14.230 5.053 1.00 1.00 C ATOM 710 CD2 PHE A 46 64.313 11.948 4.971 1.00 1.00 C ATOM 711 CE1 PHE A 46 65.434 14.071 6.411 1.00 1.00 C ATOM 712 CE2 PHE A 46 64.621 11.790 6.329 1.00 1.00 C ATOM 713 CZ PHE A 46 65.181 12.853 7.048 1.00 1.00 C ATOM 0 H PHE A 46 64.282 13.422 0.421 1.00 1.00 H new ATOM 0 HA PHE A 46 66.146 14.236 2.368 1.00 1.00 H new ATOM 0 HB2 PHE A 46 63.698 14.250 2.697 1.00 1.00 H new ATOM 0 HB3 PHE A 46 63.633 12.508 2.520 1.00 1.00 H new ATOM 0 HD1 PHE A 46 65.329 15.171 4.561 1.00 1.00 H new ATOM 0 HD2 PHE A 46 63.879 11.129 4.416 1.00 1.00 H new ATOM 0 HE1 PHE A 46 65.865 14.891 6.967 1.00 1.00 H new ATOM 0 HE2 PHE A 46 64.426 10.848 6.821 1.00 1.00 H new ATOM 0 HZ PHE A 46 65.417 12.732 8.095 1.00 1.00 H new ATOM 723 N TRP A 47 65.985 10.999 1.756 1.00 1.00 N ATOM 724 CA TRP A 47 66.663 9.716 1.952 1.00 1.00 C ATOM 725 C TRP A 47 68.126 9.758 1.503 1.00 1.00 C ATOM 726 O TRP A 47 69.005 9.216 2.177 1.00 1.00 O ATOM 727 CB TRP A 47 65.936 8.615 1.172 1.00 1.00 C ATOM 728 CG TRP A 47 66.750 7.360 1.208 1.00 1.00 C ATOM 729 CD1 TRP A 47 67.355 6.782 0.142 1.00 1.00 C ATOM 730 CD2 TRP A 47 67.059 6.523 2.355 1.00 1.00 C ATOM 731 NE1 TRP A 47 68.014 5.642 0.568 1.00 1.00 N ATOM 732 CE2 TRP A 47 67.860 5.441 1.923 1.00 1.00 C ATOM 733 CE3 TRP A 47 66.720 6.599 3.718 1.00 1.00 C ATOM 734 CZ2 TRP A 47 68.312 4.468 2.816 1.00 1.00 C ATOM 735 CZ3 TRP A 47 67.172 5.623 4.619 1.00 1.00 C ATOM 736 CH2 TRP A 47 67.967 4.558 4.169 1.00 1.00 C ATOM 0 H TRP A 47 65.188 10.960 1.120 1.00 1.00 H new ATOM 0 HA TRP A 47 66.642 9.504 3.021 1.00 1.00 H new ATOM 0 HB2 TRP A 47 64.952 8.436 1.606 1.00 1.00 H new ATOM 0 HB3 TRP A 47 65.777 8.929 0.140 1.00 1.00 H new ATOM 0 HD1 TRP A 47 67.327 7.150 -0.873 1.00 1.00 H new ATOM 0 HE1 TRP A 47 68.548 5.026 -0.045 1.00 1.00 H new ATOM 0 HE3 TRP A 47 66.107 7.414 4.074 1.00 1.00 H new ATOM 0 HZ2 TRP A 47 68.924 3.651 2.465 1.00 1.00 H new ATOM 0 HZ3 TRP A 47 66.907 5.692 5.664 1.00 1.00 H new ATOM 0 HH2 TRP A 47 68.312 3.809 4.866 1.00 1.00 H new ATOM 747 N ASN A 48 68.376 10.399 0.360 1.00 1.00 N ATOM 748 CA ASN A 48 69.735 10.506 -0.173 1.00 1.00 C ATOM 749 C ASN A 48 70.622 11.312 0.777 1.00 1.00 C ATOM 750 O ASN A 48 71.782 10.962 0.998 1.00 1.00 O ATOM 751 CB ASN A 48 69.702 11.170 -1.560 1.00 1.00 C ATOM 752 CG ASN A 48 69.188 10.173 -2.600 1.00 1.00 C ATOM 753 OD1 ASN A 48 69.206 8.968 -2.361 1.00 1.00 O ATOM 754 ND2 ASN A 48 68.720 10.606 -3.741 1.00 1.00 N ATOM 0 H ASN A 48 67.661 10.849 -0.211 1.00 1.00 H new ATOM 0 HA ASN A 48 70.154 9.504 -0.268 1.00 1.00 H new ATOM 0 HB2 ASN A 48 69.059 12.050 -1.537 1.00 1.00 H new ATOM 0 HB3 ASN A 48 70.700 11.512 -1.833 1.00 1.00 H new ATOM 0 HD21 ASN A 48 68.370 9.944 -4.433 1.00 1.00 H new ATOM 0 HD22 ASN A 48 68.705 11.606 -3.939 1.00 1.00 H new