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 -16:sc= 0.435 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= 0.219 K(o=0.22,f=-0.98) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 ASN :FLIP amide:sc= -6.83! C(o=-7.7!,f=-6.8!) USER MOD ----------------------------------------------------------------- ATOM 350 N PRO A 26 39.315 -1.235 5.172 1.00 1.00 N ATOM 351 CA PRO A 26 40.115 -2.031 4.193 1.00 1.00 C ATOM 352 C PRO A 26 40.657 -1.162 3.058 1.00 1.00 C ATOM 353 O PRO A 26 41.812 -1.304 2.655 1.00 1.00 O ATOM 354 CB PRO A 26 39.115 -3.059 3.655 1.00 1.00 C ATOM 355 CG PRO A 26 38.071 -3.184 4.713 1.00 1.00 C ATOM 356 CD PRO A 26 37.969 -1.803 5.368 1.00 1.00 C ATOM 0 HA PRO A 26 40.993 -2.484 4.654 1.00 1.00 H new ATOM 0 HB2 PRO A 26 38.681 -2.729 2.711 1.00 1.00 H new ATOM 0 HB3 PRO A 26 39.599 -4.017 3.465 1.00 1.00 H new ATOM 0 HG2 PRO A 26 37.115 -3.485 4.285 1.00 1.00 H new ATOM 0 HG3 PRO A 26 38.345 -3.944 5.445 1.00 1.00 H new ATOM 0 HD2 PRO A 26 37.201 -1.190 4.897 1.00 1.00 H new ATOM 0 HD3 PRO A 26 37.713 -1.877 6.425 1.00 1.00 H new ATOM 364 N VAL A 27 39.825 -0.244 2.578 1.00 1.00 N ATOM 365 CA VAL A 27 40.224 0.672 1.516 1.00 1.00 C ATOM 366 C VAL A 27 41.302 1.630 2.016 1.00 1.00 C ATOM 367 O VAL A 27 42.249 1.938 1.297 1.00 1.00 O ATOM 368 CB VAL A 27 39.019 1.466 1.017 1.00 1.00 C ATOM 369 CG1 VAL A 27 39.489 2.546 0.044 1.00 1.00 C ATOM 370 CG2 VAL A 27 38.056 0.522 0.299 1.00 1.00 C ATOM 0 H VAL A 27 38.869 -0.115 2.908 1.00 1.00 H new ATOM 0 HA VAL A 27 40.627 0.084 0.691 1.00 1.00 H new ATOM 0 HB VAL A 27 38.514 1.933 1.862 1.00 1.00 H new ATOM 0 HG11 VAL A 27 38.629 3.113 -0.313 1.00 1.00 H new ATOM 0 HG12 VAL A 27 40.181 3.217 0.552 1.00 1.00 H new ATOM 0 HG13 VAL A 27 39.992 2.079 -0.803 1.00 1.00 H new ATOM 0 HG21 VAL A 27 37.194 1.085 -0.059 1.00 1.00 H new ATOM 0 HG22 VAL A 27 38.564 0.059 -0.547 1.00 1.00 H new ATOM 0 HG23 VAL A 27 37.722 -0.252 0.990 1.00 1.00 H new ATOM 380 N LEU A 28 41.133 2.131 3.239 1.00 1.00 N ATOM 381 CA LEU A 28 42.103 3.077 3.798 1.00 1.00 C ATOM 382 C LEU A 28 43.474 2.428 3.977 1.00 1.00 C ATOM 383 O LEU A 28 44.503 3.047 3.700 1.00 1.00 O ATOM 384 CB LEU A 28 41.618 3.672 5.129 1.00 1.00 C ATOM 385 CG LEU A 28 40.699 4.882 4.877 1.00 1.00 C ATOM 386 CD1 LEU A 28 39.386 4.435 4.224 1.00 1.00 C ATOM 387 CD2 LEU A 28 40.399 5.568 6.213 1.00 1.00 C ATOM 0 H LEU A 28 40.350 1.905 3.853 1.00 1.00 H new ATOM 0 HA LEU A 28 42.198 3.892 3.080 1.00 1.00 H new ATOM 0 HB2 LEU A 28 41.082 2.913 5.699 1.00 1.00 H new ATOM 0 HB3 LEU A 28 42.474 3.977 5.731 1.00 1.00 H new ATOM 0 HG LEU A 28 41.202 5.576 4.204 1.00 1.00 H new ATOM 0 HD11 LEU A 28 38.750 5.304 4.054 1.00 1.00 H new ATOM 0 HD12 LEU A 28 39.600 3.950 3.272 1.00 1.00 H new ATOM 0 HD13 LEU A 28 38.873 3.733 4.882 1.00 1.00 H new ATOM 0 HD21 LEU A 28 39.749 6.426 6.043 1.00 1.00 H new ATOM 0 HD22 LEU A 28 39.903 4.863 6.881 1.00 1.00 H new ATOM 0 HD23 LEU A 28 41.331 5.904 6.667 1.00 1.00 H new ATOM 399 N GLN A 29 43.487 1.185 4.442 1.00 1.00 N ATOM 400 CA GLN A 29 44.742 0.475 4.660 1.00 1.00 C ATOM 401 C GLN A 29 45.491 0.273 3.341 1.00 1.00 C ATOM 402 O GLN A 29 46.712 0.416 3.290 1.00 1.00 O ATOM 403 CB GLN A 29 44.461 -0.884 5.295 1.00 1.00 C ATOM 404 CG GLN A 29 43.926 -0.677 6.714 1.00 1.00 C ATOM 405 CD GLN A 29 43.591 -2.025 7.341 1.00 1.00 C ATOM 406 OE1 GLN A 29 43.809 -3.066 6.724 1.00 1.00 O ATOM 407 NE2 GLN A 29 43.078 -2.074 8.538 1.00 1.00 N ATOM 0 H GLN A 29 42.650 0.651 4.674 1.00 1.00 H new ATOM 0 HA GLN A 29 45.363 1.074 5.326 1.00 1.00 H new ATOM 0 HB2 GLN A 29 43.735 -1.435 4.697 1.00 1.00 H new ATOM 0 HB3 GLN A 29 45.372 -1.482 5.321 1.00 1.00 H new ATOM 0 HG2 GLN A 29 44.668 -0.158 7.320 1.00 1.00 H new ATOM 0 HG3 GLN A 29 43.037 -0.046 6.689 1.00 1.00 H new ATOM 0 HE21 GLN A 29 42.897 -1.211 9.051 1.00 1.00 H new ATOM 0 HE22 GLN A 29 42.858 -2.975 8.962 1.00 1.00 H new ATOM 416 N GLU A 30 44.763 -0.052 2.278 1.00 1.00 N ATOM 417 CA GLU A 30 45.388 -0.252 0.972 1.00 1.00 C ATOM 418 C GLU A 30 45.938 1.076 0.452 1.00 1.00 C ATOM 419 O GLU A 30 47.044 1.114 -0.088 1.00 1.00 O ATOM 420 CB GLU A 30 44.350 -0.802 -0.011 1.00 1.00 C ATOM 421 CG GLU A 30 44.987 -1.063 -1.386 1.00 1.00 C ATOM 422 CD GLU A 30 45.940 -2.248 -1.296 1.00 1.00 C ATOM 423 OE1 GLU A 30 45.950 -2.895 -0.261 1.00 1.00 O ATOM 424 OE2 GLU A 30 46.640 -2.498 -2.266 1.00 1.00 O ATOM 0 H GLU A 30 43.751 -0.182 2.292 1.00 1.00 H new ATOM 0 HA GLU A 30 46.208 -0.963 1.069 1.00 1.00 H new ATOM 0 HB2 GLU A 30 43.926 -1.727 0.380 1.00 1.00 H new ATOM 0 HB3 GLU A 30 43.528 -0.093 -0.114 1.00 1.00 H new ATOM 0 HG2 GLU A 30 44.211 -1.264 -2.124 1.00 1.00 H new ATOM 0 HG3 GLU A 30 45.525 -0.177 -1.722 1.00 1.00 H new ATOM 431 N ILE A 31 45.189 2.164 0.633 1.00 1.00 N ATOM 432 CA ILE A 31 45.662 3.471 0.185 1.00 1.00 C ATOM 433 C ILE A 31 46.916 3.834 0.965 1.00 1.00 C ATOM 434 O ILE A 31 47.894 4.310 0.391 1.00 1.00 O ATOM 435 CB ILE A 31 44.591 4.548 0.402 1.00 1.00 C ATOM 436 CG1 ILE A 31 43.410 4.303 -0.539 1.00 1.00 C ATOM 437 CG2 ILE A 31 45.187 5.927 0.110 1.00 1.00 C ATOM 438 CD1 ILE A 31 42.236 5.194 -0.128 1.00 1.00 C ATOM 0 H ILE A 31 44.271 2.167 1.077 1.00 1.00 H new ATOM 0 HA ILE A 31 45.881 3.420 -0.882 1.00 1.00 H new ATOM 0 HB ILE A 31 44.247 4.505 1.435 1.00 1.00 H new ATOM 0 HG12 ILE A 31 43.700 4.517 -1.567 1.00 1.00 H new ATOM 0 HG13 ILE A 31 43.114 3.254 -0.503 1.00 1.00 H new ATOM 0 HG21 ILE A 31 44.426 6.692 0.264 1.00 1.00 H new ATOM 0 HG22 ILE A 31 46.027 6.110 0.781 1.00 1.00 H new ATOM 0 HG23 ILE A 31 45.533 5.962 -0.923 1.00 1.00 H new ATOM 0 HD11 ILE A 31 41.395 5.019 -0.799 1.00 1.00 H new ATOM 0 HD12 ILE A 31 41.940 4.958 0.894 1.00 1.00 H new ATOM 0 HD13 ILE A 31 42.535 6.240 -0.187 1.00 1.00 H new ATOM 450 N TYR A 32 46.892 3.592 2.267 1.00 1.00 N ATOM 451 CA TYR A 32 48.052 3.890 3.094 1.00 1.00 C ATOM 452 C TYR A 32 49.264 3.096 2.607 1.00 1.00 C ATOM 453 O TYR A 32 50.356 3.644 2.460 1.00 1.00 O ATOM 454 CB TYR A 32 47.766 3.537 4.556 1.00 1.00 C ATOM 455 CG TYR A 32 49.020 3.748 5.372 1.00 1.00 C ATOM 456 CD1 TYR A 32 49.396 5.037 5.774 1.00 1.00 C ATOM 457 CD2 TYR A 32 49.817 2.650 5.713 1.00 1.00 C ATOM 458 CE1 TYR A 32 50.570 5.224 6.519 1.00 1.00 C ATOM 459 CE2 TYR A 32 50.988 2.836 6.457 1.00 1.00 C ATOM 460 CZ TYR A 32 51.367 4.123 6.862 1.00 1.00 C ATOM 461 OH TYR A 32 52.529 4.309 7.589 1.00 1.00 O ATOM 0 H TYR A 32 46.096 3.197 2.768 1.00 1.00 H new ATOM 0 HA TYR A 32 48.265 4.956 3.018 1.00 1.00 H new ATOM 0 HB2 TYR A 32 46.958 4.159 4.941 1.00 1.00 H new ATOM 0 HB3 TYR A 32 47.436 2.501 4.635 1.00 1.00 H new ATOM 0 HD1 TYR A 32 48.782 5.886 5.510 1.00 1.00 H new ATOM 0 HD2 TYR A 32 49.528 1.657 5.402 1.00 1.00 H new ATOM 0 HE1 TYR A 32 50.860 6.217 6.829 1.00 1.00 H new ATOM 0 HE2 TYR A 32 51.601 1.986 6.719 1.00 1.00 H new ATOM 0 HH TYR A 32 52.961 3.443 7.742 1.00 1.00 H new ATOM 471 N LEU A 33 49.066 1.808 2.355 1.00 1.00 N ATOM 472 CA LEU A 33 50.162 0.967 1.880 1.00 1.00 C ATOM 473 C LEU A 33 50.658 1.439 0.513 1.00 1.00 C ATOM 474 O LEU A 33 51.866 1.496 0.263 1.00 1.00 O ATOM 475 CB LEU A 33 49.712 -0.492 1.785 1.00 1.00 C ATOM 476 CG LEU A 33 49.501 -1.079 3.185 1.00 1.00 C ATOM 477 CD1 LEU A 33 48.825 -2.444 3.050 1.00 1.00 C ATOM 478 CD2 LEU A 33 50.853 -1.252 3.906 1.00 1.00 C ATOM 0 H LEU A 33 48.173 1.328 2.468 1.00 1.00 H new ATOM 0 HA LEU A 33 50.980 1.046 2.597 1.00 1.00 H new ATOM 0 HB2 LEU A 33 48.786 -0.557 1.213 1.00 1.00 H new ATOM 0 HB3 LEU A 33 50.460 -1.076 1.248 1.00 1.00 H new ATOM 0 HG LEU A 33 48.877 -0.401 3.767 1.00 1.00 H new ATOM 0 HD11 LEU A 33 48.669 -2.872 4.040 1.00 1.00 H new ATOM 0 HD12 LEU A 33 47.863 -2.326 2.550 1.00 1.00 H new ATOM 0 HD13 LEU A 33 49.460 -3.108 2.463 1.00 1.00 H new ATOM 0 HD21 LEU A 33 50.685 -1.670 4.899 1.00 1.00 H new ATOM 0 HD22 LEU A 33 51.488 -1.926 3.331 1.00 1.00 H new ATOM 0 HD23 LEU A 33 51.343 -0.283 3.998 1.00 1.00 H new ATOM 490 N SER A 34 49.727 1.784 -0.370 1.00 1.00 N ATOM 491 CA SER A 34 50.107 2.249 -1.698 1.00 1.00 C ATOM 492 C SER A 34 50.840 3.587 -1.598 1.00 1.00 C ATOM 493 O SER A 34 51.780 3.843 -2.346 1.00 1.00 O ATOM 494 CB SER A 34 48.873 2.406 -2.590 1.00 1.00 C ATOM 495 OG SER A 34 47.975 3.335 -1.997 1.00 1.00 O ATOM 0 H SER A 34 48.723 1.752 -0.195 1.00 1.00 H new ATOM 0 HA SER A 34 50.770 1.506 -2.142 1.00 1.00 H new ATOM 0 HB2 SER A 34 49.169 2.751 -3.581 1.00 1.00 H new ATOM 0 HB3 SER A 34 48.381 1.442 -2.722 1.00 1.00 H new ATOM 0 HG SER A 34 48.213 3.464 -1.055 1.00 1.00 H new ATOM 501 N GLY A 35 50.411 4.433 -0.666 1.00 1.00 N ATOM 502 CA GLY A 35 51.052 5.734 -0.490 1.00 1.00 C ATOM 503 C GLY A 35 52.491 5.586 -0.011 1.00 1.00 C ATOM 504 O GLY A 35 53.362 6.347 -0.429 1.00 1.00 O ATOM 0 H GLY A 35 49.635 4.247 -0.030 1.00 1.00 H new ATOM 0 HA2 GLY A 35 51.036 6.280 -1.433 1.00 1.00 H new ATOM 0 HA3 GLY A 35 50.486 6.325 0.230 1.00 1.00 H new ATOM 508 N LEU A 36 52.752 4.622 0.868 1.00 1.00 N ATOM 509 CA LEU A 36 54.102 4.425 1.388 1.00 1.00 C ATOM 510 C LEU A 36 55.053 4.070 0.251 1.00 1.00 C ATOM 511 O LEU A 36 56.172 4.585 0.184 1.00 1.00 O ATOM 512 CB LEU A 36 54.098 3.324 2.466 1.00 1.00 C ATOM 513 CG LEU A 36 55.514 3.092 3.010 1.00 1.00 C ATOM 514 CD1 LEU A 36 56.065 4.398 3.595 1.00 1.00 C ATOM 515 CD2 LEU A 36 55.459 2.028 4.113 1.00 1.00 C ATOM 0 H LEU A 36 52.055 3.972 1.232 1.00 1.00 H new ATOM 0 HA LEU A 36 54.448 5.351 1.847 1.00 1.00 H new ATOM 0 HB2 LEU A 36 53.432 3.608 3.281 1.00 1.00 H new ATOM 0 HB3 LEU A 36 53.709 2.397 2.045 1.00 1.00 H new ATOM 0 HG LEU A 36 56.163 2.757 2.201 1.00 1.00 H new ATOM 0 HD11 LEU A 36 57.071 4.228 3.980 1.00 1.00 H new ATOM 0 HD12 LEU A 36 56.098 5.160 2.816 1.00 1.00 H new ATOM 0 HD13 LEU A 36 55.418 4.735 4.405 1.00 1.00 H new ATOM 0 HD21 LEU A 36 56.462 1.858 4.505 1.00 1.00 H new ATOM 0 HD22 LEU A 36 54.809 2.371 4.918 1.00 1.00 H new ATOM 0 HD23 LEU A 36 55.067 1.098 3.702 1.00 1.00 H new ATOM 527 N ARG A 37 54.600 3.213 -0.653 1.00 1.00 N ATOM 528 CA ARG A 37 55.427 2.831 -1.794 1.00 1.00 C ATOM 529 C ARG A 37 55.720 4.051 -2.676 1.00 1.00 C ATOM 530 O ARG A 37 56.855 4.264 -3.104 1.00 1.00 O ATOM 531 CB ARG A 37 54.706 1.754 -2.619 1.00 1.00 C ATOM 532 CG ARG A 37 55.602 1.289 -3.777 1.00 1.00 C ATOM 533 CD ARG A 37 54.847 0.276 -4.641 1.00 1.00 C ATOM 534 NE ARG A 37 54.610 -0.954 -3.895 1.00 1.00 N ATOM 535 CZ ARG A 37 55.555 -1.888 -3.793 1.00 1.00 C ATOM 536 NH1 ARG A 37 56.719 -1.707 -4.359 1.00 1.00 N ATOM 537 NH2 ARG A 37 55.321 -2.983 -3.122 1.00 1.00 N ATOM 0 H ARG A 37 53.680 2.774 -0.623 1.00 1.00 H new ATOM 0 HA ARG A 37 56.372 2.433 -1.424 1.00 1.00 H new ATOM 0 HB2 ARG A 37 54.452 0.906 -1.982 1.00 1.00 H new ATOM 0 HB3 ARG A 37 53.769 2.151 -3.010 1.00 1.00 H new ATOM 0 HG2 ARG A 37 55.903 2.144 -4.382 1.00 1.00 H new ATOM 0 HG3 ARG A 37 56.514 0.839 -3.385 1.00 1.00 H new ATOM 0 HD2 ARG A 37 53.897 0.701 -4.964 1.00 1.00 H new ATOM 0 HD3 ARG A 37 55.421 0.057 -5.541 1.00 1.00 H new ATOM 0 HE ARG A 37 53.707 -1.102 -3.444 1.00 1.00 H new ATOM 0 HH11 ARG A 37 56.905 -0.850 -4.880 1.00 1.00 H new ATOM 0 HH12 ARG A 37 57.441 -2.423 -4.280 1.00 1.00 H new ATOM 0 HH21 ARG A 37 54.415 -3.124 -2.676 1.00 1.00 H new ATOM 0 HH22 ARG A 37 56.044 -3.698 -3.044 1.00 1.00 H new ATOM 551 N SER A 38 54.691 4.860 -2.921 1.00 1.00 N ATOM 552 CA SER A 38 54.826 6.079 -3.725 1.00 1.00 C ATOM 553 C SER A 38 55.622 7.151 -2.980 1.00 1.00 C ATOM 554 O SER A 38 56.383 7.915 -3.578 1.00 1.00 O ATOM 555 CB SER A 38 53.441 6.631 -4.075 1.00 1.00 C ATOM 556 OG SER A 38 53.544 7.498 -5.198 1.00 1.00 O ATOM 0 H SER A 38 53.747 4.694 -2.573 1.00 1.00 H new ATOM 0 HA SER A 38 55.364 5.819 -4.637 1.00 1.00 H new ATOM 0 HB2 SER A 38 52.757 5.812 -4.297 1.00 1.00 H new ATOM 0 HB3 SER A 38 53.027 7.170 -3.223 1.00 1.00 H new ATOM 0 HG SER A 38 52.657 7.850 -5.422 1.00 1.00 H new ATOM 562 N TRP A 39 55.416 7.213 -1.673 1.00 1.00 N ATOM 563 CA TRP A 39 56.084 8.202 -0.834 1.00 1.00 C ATOM 564 C TRP A 39 57.595 8.080 -0.925 1.00 1.00 C ATOM 565 O TRP A 39 58.300 9.079 -0.836 1.00 1.00 O ATOM 566 CB TRP A 39 55.654 8.046 0.620 1.00 1.00 C ATOM 567 CG TRP A 39 54.255 8.556 0.824 1.00 1.00 C ATOM 568 CD1 TRP A 39 53.393 8.952 -0.154 1.00 1.00 C ATOM 569 CD2 TRP A 39 53.550 8.741 2.086 1.00 1.00 C ATOM 570 NE1 TRP A 39 52.210 9.360 0.436 1.00 1.00 N ATOM 571 CE2 TRP A 39 52.257 9.247 1.812 1.00 1.00 C ATOM 572 CE3 TRP A 39 53.905 8.516 3.431 1.00 1.00 C ATOM 573 CZ2 TRP A 39 51.348 9.518 2.834 1.00 1.00 C ATOM 574 CZ3 TRP A 39 52.989 8.790 4.463 1.00 1.00 C ATOM 575 CH2 TRP A 39 51.713 9.287 4.161 1.00 1.00 C ATOM 0 H TRP A 39 54.789 6.588 -1.167 1.00 1.00 H new ATOM 0 HA TRP A 39 55.792 9.187 -1.199 1.00 1.00 H new ATOM 0 HB2 TRP A 39 55.708 6.996 0.909 1.00 1.00 H new ATOM 0 HB3 TRP A 39 56.342 8.591 1.267 1.00 1.00 H new ATOM 0 HD1 TRP A 39 53.599 8.948 -1.214 1.00 1.00 H new ATOM 0 HE1 TRP A 39 51.401 9.703 -0.082 1.00 1.00 H new ATOM 0 HE3 TRP A 39 54.885 8.131 3.671 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 50.367 9.904 2.600 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 53.270 8.617 5.491 1.00 1.00 H new ATOM 0 HH2 TRP A 39 51.012 9.491 4.957 1.00 1.00 H new ATOM 586 N LYS A 40 58.100 6.867 -1.086 1.00 1.00 N ATOM 587 CA LYS A 40 59.546 6.695 -1.168 1.00 1.00 C ATOM 588 C LYS A 40 60.105 7.545 -2.303 1.00 1.00 C ATOM 589 O LYS A 40 61.164 8.154 -2.143 1.00 1.00 O ATOM 590 CB LYS A 40 59.906 5.231 -1.417 1.00 1.00 C ATOM 591 CG LYS A 40 61.432 5.074 -1.380 1.00 1.00 C ATOM 592 CD LYS A 40 61.808 3.603 -1.583 1.00 1.00 C ATOM 593 CE LYS A 40 63.329 3.455 -1.542 1.00 1.00 C ATOM 594 NZ LYS A 40 63.699 2.021 -1.705 1.00 1.00 N ATOM 0 H LYS A 40 57.552 6.010 -1.161 1.00 1.00 H new ATOM 0 HA LYS A 40 59.980 7.010 -0.219 1.00 1.00 H new ATOM 0 HB2 LYS A 40 59.445 4.597 -0.660 1.00 1.00 H new ATOM 0 HB3 LYS A 40 59.518 4.908 -2.383 1.00 1.00 H new ATOM 0 HG2 LYS A 40 61.889 5.686 -2.158 1.00 1.00 H new ATOM 0 HG3 LYS A 40 61.820 5.430 -0.426 1.00 1.00 H new ATOM 0 HD2 LYS A 40 61.351 2.989 -0.806 1.00 1.00 H new ATOM 0 HD3 LYS A 40 61.423 3.247 -2.538 1.00 1.00 H new ATOM 0 HE2 LYS A 40 63.783 4.050 -2.334 1.00 1.00 H new ATOM 0 HE3 LYS A 40 63.716 3.835 -0.596 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 64.734 1.924 -1.677 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 63.278 1.464 -0.934 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 63.344 1.672 -2.618 1.00 1.00 H new ATOM 608 N ARG A 41 59.439 7.586 -3.441 1.00 1.00 N ATOM 609 CA ARG A 41 59.955 8.370 -4.552 1.00 1.00 C ATOM 610 C ARG A 41 60.038 9.850 -4.169 1.00 1.00 C ATOM 611 O ARG A 41 60.989 10.561 -4.491 1.00 1.00 O ATOM 612 CB ARG A 41 59.029 8.223 -5.755 1.00 1.00 C ATOM 613 CG ARG A 41 59.146 6.809 -6.328 1.00 1.00 C ATOM 614 CD ARG A 41 58.182 6.661 -7.505 1.00 1.00 C ATOM 615 NE ARG A 41 58.257 5.307 -8.052 1.00 1.00 N ATOM 616 CZ ARG A 41 59.121 4.992 -9.015 1.00 1.00 C ATOM 617 NH1 ARG A 41 59.949 5.888 -9.468 1.00 1.00 N ATOM 618 NH2 ARG A 41 59.155 3.775 -9.491 1.00 1.00 N ATOM 0 H ARG A 41 58.561 7.100 -3.621 1.00 1.00 H new ATOM 0 HA ARG A 41 60.952 8.006 -4.800 1.00 1.00 H new ATOM 0 HB2 ARG A 41 57.999 8.422 -5.459 1.00 1.00 H new ATOM 0 HB3 ARG A 41 59.289 8.957 -6.518 1.00 1.00 H new ATOM 0 HG2 ARG A 41 60.169 6.620 -6.654 1.00 1.00 H new ATOM 0 HG3 ARG A 41 58.915 6.072 -5.559 1.00 1.00 H new ATOM 0 HD2 ARG A 41 57.164 6.874 -7.179 1.00 1.00 H new ATOM 0 HD3 ARG A 41 58.427 7.388 -8.279 1.00 1.00 H new ATOM 0 HE ARG A 41 57.633 4.587 -7.687 1.00 1.00 H new ATOM 0 HH11 ARG A 41 59.937 6.833 -9.085 1.00 1.00 H new ATOM 0 HH12 ARG A 41 60.610 5.645 -10.206 1.00 1.00 H new ATOM 0 HH21 ARG A 41 58.519 3.066 -9.125 1.00 1.00 H new ATOM 0 HH22 ARG A 41 59.817 3.534 -10.229 1.00 1.00 H new ATOM 632 N HIS A 42 58.998 10.264 -3.452 1.00 1.00 N ATOM 633 CA HIS A 42 58.872 11.637 -2.954 1.00 1.00 C ATOM 634 C HIS A 42 59.793 11.883 -1.747 1.00 1.00 C ATOM 635 O HIS A 42 60.320 12.981 -1.559 1.00 1.00 O ATOM 636 CB HIS A 42 57.415 11.914 -2.564 1.00 1.00 C ATOM 637 CG HIS A 42 56.575 12.031 -3.807 1.00 1.00 C ATOM 638 ND1 HIS A 42 56.123 10.921 -4.504 1.00 1.00 N ATOM 639 CD2 HIS A 42 56.091 13.121 -4.486 1.00 1.00 C ATOM 640 CE1 HIS A 42 55.401 11.364 -5.551 1.00 1.00 C ATOM 641 NE2 HIS A 42 55.352 12.699 -5.586 1.00 1.00 N ATOM 0 H HIS A 42 58.217 9.660 -3.198 1.00 1.00 H new ATOM 0 HA HIS A 42 59.174 12.316 -3.751 1.00 1.00 H new ATOM 0 HB2 HIS A 42 57.038 11.110 -1.932 1.00 1.00 H new ATOM 0 HB3 HIS A 42 57.352 12.833 -1.982 1.00 1.00 H new ATOM 0 HD1 HIS A 42 56.304 9.946 -4.267 1.00 1.00 H new ATOM 0 HD2 HIS A 42 56.259 14.151 -4.208 1.00 1.00 H new ATOM 0 HE1 HIS A 42 54.921 10.720 -6.273 1.00 1.00 H new ATOM 649 N LEU A 43 59.967 10.842 -0.944 1.00 1.00 N ATOM 650 CA LEU A 43 60.799 10.862 0.262 1.00 1.00 C ATOM 651 C LEU A 43 62.277 10.651 -0.078 1.00 1.00 C ATOM 652 O LEU A 43 63.129 10.702 0.809 1.00 1.00 O ATOM 653 CB LEU A 43 60.328 9.769 1.233 1.00 1.00 C ATOM 654 CG LEU A 43 60.771 10.084 2.669 1.00 1.00 C ATOM 655 CD1 LEU A 43 60.030 11.313 3.199 1.00 1.00 C ATOM 656 CD2 LEU A 43 60.450 8.888 3.569 1.00 1.00 C ATOM 0 H LEU A 43 59.526 9.938 -1.113 1.00 1.00 H new ATOM 0 HA LEU A 43 60.696 11.841 0.730 1.00 1.00 H new ATOM 0 HB2 LEU A 43 59.242 9.685 1.193 1.00 1.00 H new ATOM 0 HB3 LEU A 43 60.734 8.805 0.926 1.00 1.00 H new ATOM 0 HG LEU A 43 61.843 10.284 2.670 1.00 1.00 H new ATOM 0 HD11 LEU A 43 60.355 11.523 4.218 1.00 1.00 H new ATOM 0 HD12 LEU A 43 60.249 12.172 2.564 1.00 1.00 H new ATOM 0 HD13 LEU A 43 58.957 11.122 3.193 1.00 1.00 H new ATOM 0 HD21 LEU A 43 60.763 9.107 4.590 1.00 1.00 H new ATOM 0 HD22 LEU A 43 59.377 8.697 3.551 1.00 1.00 H new ATOM 0 HD23 LEU A 43 60.981 8.008 3.207 1.00 1.00 H new ATOM 668 N SER A 44 62.587 10.362 -1.340 1.00 1.00 N ATOM 669 CA SER A 44 63.964 10.080 -1.732 1.00 1.00 C ATOM 670 C SER A 44 64.892 11.239 -1.390 1.00 1.00 C ATOM 671 O SER A 44 65.988 11.015 -0.875 1.00 1.00 O ATOM 672 CB SER A 44 64.029 9.830 -3.239 1.00 1.00 C ATOM 673 OG SER A 44 65.384 9.895 -3.669 1.00 1.00 O ATOM 0 H SER A 44 61.910 10.317 -2.101 1.00 1.00 H new ATOM 0 HA SER A 44 64.290 9.197 -1.182 1.00 1.00 H new ATOM 0 HB2 SER A 44 63.607 8.853 -3.476 1.00 1.00 H new ATOM 0 HB3 SER A 44 63.432 10.572 -3.768 1.00 1.00 H new ATOM 0 HG SER A 44 65.429 9.734 -4.635 1.00 1.00 H new ATOM 679 N ARG A 45 64.493 12.465 -1.692 1.00 1.00 N ATOM 680 CA ARG A 45 65.372 13.591 -1.414 1.00 1.00 C ATOM 681 C ARG A 45 65.680 13.671 0.079 1.00 1.00 C ATOM 682 O ARG A 45 66.840 13.756 0.476 1.00 1.00 O ATOM 683 CB ARG A 45 64.691 14.880 -1.875 1.00 1.00 C ATOM 684 CG ARG A 45 65.640 16.062 -1.696 1.00 1.00 C ATOM 685 CD ARG A 45 64.962 17.331 -2.216 1.00 1.00 C ATOM 686 NE ARG A 45 65.900 18.446 -2.201 1.00 1.00 N ATOM 687 CZ ARG A 45 65.473 19.700 -2.281 1.00 1.00 C ATOM 688 NH1 ARG A 45 64.196 19.948 -2.389 1.00 1.00 N ATOM 689 NH2 ARG A 45 66.330 20.682 -2.236 1.00 1.00 N ATOM 0 H ARG A 45 63.596 12.702 -2.116 1.00 1.00 H new ATOM 0 HA ARG A 45 66.311 13.456 -1.952 1.00 1.00 H new ATOM 0 HB2 ARG A 45 64.398 14.793 -2.921 1.00 1.00 H new ATOM 0 HB3 ARG A 45 63.779 15.045 -1.302 1.00 1.00 H new ATOM 0 HG2 ARG A 45 65.901 16.179 -0.644 1.00 1.00 H new ATOM 0 HG3 ARG A 45 66.569 15.883 -2.237 1.00 1.00 H new ATOM 0 HD2 ARG A 45 64.597 17.167 -3.230 1.00 1.00 H new ATOM 0 HD3 ARG A 45 64.095 17.568 -1.599 1.00 1.00 H new ATOM 0 HE ARG A 45 66.900 18.260 -2.128 1.00 1.00 H new ATOM 0 HH11 ARG A 45 63.527 19.178 -2.412 1.00 1.00 H new ATOM 0 HH12 ARG A 45 63.867 20.912 -2.451 1.00 1.00 H new ATOM 0 HH21 ARG A 45 67.326 20.485 -2.140 1.00 1.00 H new ATOM 0 HH22 ARG A 45 66.004 21.647 -2.297 1.00 1.00 H new ATOM 703 N PHE A 46 64.636 13.645 0.902 1.00 1.00 N ATOM 704 CA PHE A 46 64.803 13.718 2.352 1.00 1.00 C ATOM 705 C PHE A 46 65.475 12.462 2.908 1.00 1.00 C ATOM 706 O PHE A 46 66.291 12.538 3.820 1.00 1.00 O ATOM 707 CB PHE A 46 63.448 13.913 3.025 1.00 1.00 C ATOM 708 CG PHE A 46 62.930 15.285 2.687 1.00 1.00 C ATOM 709 CD1 PHE A 46 63.310 16.389 3.461 1.00 1.00 C ATOM 710 CD2 PHE A 46 62.078 15.460 1.592 1.00 1.00 C ATOM 711 CE1 PHE A 46 62.838 17.664 3.139 1.00 1.00 C ATOM 712 CE2 PHE A 46 61.603 16.736 1.270 1.00 1.00 C ATOM 713 CZ PHE A 46 61.984 17.838 2.044 1.00 1.00 C ATOM 0 H PHE A 46 63.667 13.574 0.592 1.00 1.00 H new ATOM 0 HA PHE A 46 65.448 14.570 2.567 1.00 1.00 H new ATOM 0 HB2 PHE A 46 62.746 13.151 2.687 1.00 1.00 H new ATOM 0 HB3 PHE A 46 63.544 13.802 4.105 1.00 1.00 H new ATOM 0 HD1 PHE A 46 63.968 16.255 4.307 1.00 1.00 H new ATOM 0 HD2 PHE A 46 61.786 14.609 0.994 1.00 1.00 H new ATOM 0 HE1 PHE A 46 63.132 18.515 3.735 1.00 1.00 H new ATOM 0 HE2 PHE A 46 60.943 16.870 0.425 1.00 1.00 H new ATOM 0 HZ PHE A 46 61.619 18.824 1.796 1.00 1.00 H new ATOM 723 N TRP A 47 65.106 11.310 2.365 1.00 1.00 N ATOM 724 CA TRP A 47 65.659 10.039 2.816 1.00 1.00 C ATOM 725 C TRP A 47 67.167 9.956 2.562 1.00 1.00 C ATOM 726 O TRP A 47 67.918 9.442 3.391 1.00 1.00 O ATOM 727 CB TRP A 47 64.928 8.893 2.108 1.00 1.00 C ATOM 728 CG TRP A 47 65.653 7.608 2.327 1.00 1.00 C ATOM 729 CD1 TRP A 47 65.792 6.989 3.522 1.00 1.00 C ATOM 730 CD2 TRP A 47 66.316 6.763 1.346 1.00 1.00 C ATOM 731 NE1 TRP A 47 66.507 5.821 3.336 1.00 1.00 N ATOM 732 CE2 TRP A 47 66.852 5.636 2.012 1.00 1.00 C ATOM 733 CE3 TRP A 47 66.507 6.862 -0.046 1.00 1.00 C ATOM 734 CZ2 TRP A 47 67.552 4.643 1.328 1.00 1.00 C ATOM 735 CZ3 TRP A 47 67.212 5.864 -0.737 1.00 1.00 C ATOM 736 CH2 TRP A 47 67.733 4.756 -0.053 1.00 1.00 C ATOM 0 H TRP A 47 64.425 11.229 1.610 1.00 1.00 H new ATOM 0 HA TRP A 47 65.512 9.959 3.893 1.00 1.00 H new ATOM 0 HB2 TRP A 47 63.909 8.813 2.486 1.00 1.00 H new ATOM 0 HB3 TRP A 47 64.857 9.102 1.041 1.00 1.00 H new ATOM 0 HD1 TRP A 47 65.408 7.348 4.465 1.00 1.00 H new ATOM 0 HE1 TRP A 47 66.750 5.174 4.086 1.00 1.00 H new ATOM 0 HE3 TRP A 47 66.109 7.710 -0.584 1.00 1.00 H new ATOM 0 HZ2 TRP A 47 67.951 3.793 1.861 1.00 1.00 H new ATOM 0 HZ3 TRP A 47 67.354 5.950 -1.804 1.00 1.00 H new ATOM 0 HH2 TRP A 47 68.273 3.992 -0.592 1.00 1.00 H new ATOM 747 N ASN A 48 67.602 10.464 1.408 1.00 1.00 N ATOM 748 CA ASN A 48 69.021 10.443 1.049 1.00 1.00 C ATOM 749 C ASN A 48 69.687 11.797 1.278 1.00 1.00 C ATOM 750 O ASN A 48 70.794 12.038 0.796 1.00 1.00 O ATOM 751 CB ASN A 48 69.181 10.035 -0.414 1.00 1.00 C ATOM 752 CG ASN A 48 68.853 8.553 -0.595 1.00 1.00 C ATOM 753 OD1 ASN A 48 68.985 7.726 0.411 1.00 1.00 O flip ATOM 754 ND2 ASN A 48 68.478 8.134 -1.688 1.00 1.00 N flip ATOM 0 H ASN A 48 66.996 10.893 0.709 1.00 1.00 H new ATOM 0 HA ASN A 48 69.512 9.715 1.695 1.00 1.00 H new ATOM 0 HB2 ASN A 48 68.523 10.638 -1.040 1.00 1.00 H new ATOM 0 HB3 ASN A 48 70.202 10.231 -0.743 1.00 1.00 H new ATOM 0 HD21 ASN A 48 68.375 8.777 -2.473 1.00 1.00 H new ATOM 0 HD22 ASN A 48 68.270 7.143 -1.810 1.00 1.00 H new