USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 253 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 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -141:sc= -0.225 (180deg=-1.54!) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.296! USER MOD Single : A 44 THR OG1 : rot -160:sc= -0.38 USER MOD Single : A 46 ASN : amide:sc= -2.28 K(o=-2.3,f=-1.6) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 153:sc= -0.231 (180deg=-1.19) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 398 N ALA A 29 40.512 -3.266 15.087 1.00 1.00 N ATOM 399 CA ALA A 29 39.466 -3.043 16.079 1.00 1.00 C ATOM 400 C ALA A 29 39.962 -3.419 17.472 1.00 1.00 C ATOM 401 O ALA A 29 39.364 -4.256 18.148 1.00 1.00 O ATOM 402 CB ALA A 29 38.232 -3.877 15.732 1.00 1.00 C ATOM 0 HA ALA A 29 39.203 -1.985 16.072 1.00 1.00 H new ATOM 0 HB1 ALA A 29 37.455 -3.705 16.477 1.00 1.00 H new ATOM 0 HB2 ALA A 29 37.862 -3.587 14.749 1.00 1.00 H new ATOM 0 HB3 ALA A 29 38.498 -4.934 15.722 1.00 1.00 H new ATOM 408 N LEU A 30 41.058 -2.793 17.892 1.00 1.00 N ATOM 409 CA LEU A 30 41.630 -3.065 19.207 1.00 1.00 C ATOM 410 C LEU A 30 41.914 -1.762 19.945 1.00 1.00 C ATOM 411 O LEU A 30 41.903 -1.718 21.176 1.00 1.00 O ATOM 412 CB LEU A 30 42.928 -3.861 19.057 1.00 1.00 C ATOM 413 CG LEU A 30 42.597 -5.330 18.785 1.00 1.00 C ATOM 414 CD1 LEU A 30 43.635 -5.919 17.829 1.00 1.00 C ATOM 415 CD2 LEU A 30 42.617 -6.108 20.101 1.00 1.00 C ATOM 0 H LEU A 30 41.565 -2.098 17.344 1.00 1.00 H new ATOM 0 HA LEU A 30 40.911 -3.648 19.783 1.00 1.00 H new ATOM 0 HB2 LEU A 30 43.524 -3.454 18.240 1.00 1.00 H new ATOM 0 HB3 LEU A 30 43.527 -3.774 19.963 1.00 1.00 H new ATOM 0 HG LEU A 30 41.607 -5.402 18.334 1.00 1.00 H new ATOM 0 HD11 LEU A 30 43.399 -6.965 17.635 1.00 1.00 H new ATOM 0 HD12 LEU A 30 43.622 -5.364 16.891 1.00 1.00 H new ATOM 0 HD13 LEU A 30 44.625 -5.848 18.278 1.00 1.00 H new ATOM 0 HD21 LEU A 30 42.381 -7.155 19.909 1.00 1.00 H new ATOM 0 HD22 LEU A 30 43.607 -6.036 20.551 1.00 1.00 H new ATOM 0 HD23 LEU A 30 41.877 -5.689 20.783 1.00 1.00 H new ATOM 427 N ILE A 31 42.167 -0.700 19.187 1.00 1.00 N ATOM 428 CA ILE A 31 42.453 0.600 19.782 1.00 1.00 C ATOM 429 C ILE A 31 41.155 1.359 20.079 1.00 1.00 C ATOM 430 O ILE A 31 41.038 2.006 21.119 1.00 1.00 O ATOM 431 CB ILE A 31 43.372 1.413 18.847 1.00 1.00 C ATOM 432 CG1 ILE A 31 44.790 1.456 19.438 1.00 1.00 C ATOM 433 CG2 ILE A 31 42.852 2.847 18.644 1.00 1.00 C ATOM 434 CD1 ILE A 31 44.828 2.339 20.693 1.00 1.00 C ATOM 0 H ILE A 31 42.180 -0.713 18.167 1.00 1.00 H new ATOM 0 HA ILE A 31 42.970 0.449 20.730 1.00 1.00 H new ATOM 0 HB ILE A 31 43.384 0.922 17.874 1.00 1.00 H new ATOM 0 HG12 ILE A 31 45.116 0.446 19.688 1.00 1.00 H new ATOM 0 HG13 ILE A 31 45.488 1.842 18.695 1.00 1.00 H new ATOM 0 HG21 ILE A 31 43.526 3.388 17.980 1.00 1.00 H new ATOM 0 HG22 ILE A 31 41.856 2.814 18.202 1.00 1.00 H new ATOM 0 HG23 ILE A 31 42.805 3.357 19.606 1.00 1.00 H new ATOM 0 HD11 ILE A 31 45.841 2.356 21.096 1.00 1.00 H new ATOM 0 HD12 ILE A 31 44.524 3.353 20.434 1.00 1.00 H new ATOM 0 HD13 ILE A 31 44.146 1.936 21.442 1.00 1.00 H new ATOM 446 N PRO A 32 40.185 1.298 19.197 1.00 1.00 N ATOM 447 CA PRO A 32 38.883 2.003 19.393 1.00 1.00 C ATOM 448 C PRO A 32 38.164 1.533 20.656 1.00 1.00 C ATOM 449 O PRO A 32 37.706 2.345 21.460 1.00 1.00 O ATOM 450 CB PRO A 32 38.068 1.654 18.142 1.00 1.00 C ATOM 451 CG PRO A 32 39.057 1.163 17.136 1.00 1.00 C ATOM 452 CD PRO A 32 40.213 0.558 17.926 1.00 1.00 C ATOM 0 HA PRO A 32 39.022 3.076 19.521 1.00 1.00 H new ATOM 0 HB2 PRO A 32 37.322 0.890 18.362 1.00 1.00 H new ATOM 0 HB3 PRO A 32 37.531 2.526 17.769 1.00 1.00 H new ATOM 0 HG2 PRO A 32 38.605 0.420 16.478 1.00 1.00 H new ATOM 0 HG3 PRO A 32 39.405 1.979 16.503 1.00 1.00 H new ATOM 0 HD2 PRO A 32 40.076 -0.512 18.082 1.00 1.00 H new ATOM 0 HD3 PRO A 32 41.163 0.686 17.408 1.00 1.00 H new ATOM 460 N ALA A 33 38.070 0.218 20.822 1.00 1.00 N ATOM 461 CA ALA A 33 37.405 -0.347 21.990 1.00 1.00 C ATOM 462 C ALA A 33 38.016 0.207 23.273 1.00 1.00 C ATOM 463 O ALA A 33 37.415 0.124 24.344 1.00 1.00 O ATOM 464 CB ALA A 33 37.534 -1.872 21.978 1.00 1.00 C ATOM 0 H ALA A 33 38.442 -0.471 20.169 1.00 1.00 H new ATOM 0 HA ALA A 33 36.351 -0.072 21.954 1.00 1.00 H new ATOM 0 HB1 ALA A 33 37.035 -2.286 22.854 1.00 1.00 H new ATOM 0 HB2 ALA A 33 37.071 -2.269 21.075 1.00 1.00 H new ATOM 0 HB3 ALA A 33 38.588 -2.148 21.997 1.00 1.00 H new ATOM 470 N ILE A 34 39.213 0.771 23.158 1.00 1.00 N ATOM 471 CA ILE A 34 39.896 1.336 24.315 1.00 1.00 C ATOM 472 C ILE A 34 39.730 2.852 24.346 1.00 1.00 C ATOM 473 O ILE A 34 39.886 3.482 25.392 1.00 1.00 O ATOM 474 CB ILE A 34 41.383 0.984 24.268 1.00 1.00 C ATOM 475 CG1 ILE A 34 41.568 -0.489 24.639 1.00 1.00 C ATOM 476 CG2 ILE A 34 42.148 1.860 25.261 1.00 1.00 C ATOM 477 CD1 ILE A 34 42.978 -0.941 24.250 1.00 1.00 C ATOM 0 H ILE A 34 39.728 0.849 22.281 1.00 1.00 H new ATOM 0 HA ILE A 34 39.453 0.914 25.217 1.00 1.00 H new ATOM 0 HB ILE A 34 41.766 1.158 23.262 1.00 1.00 H new ATOM 0 HG12 ILE A 34 41.412 -0.628 25.709 1.00 1.00 H new ATOM 0 HG13 ILE A 34 40.825 -1.100 24.127 1.00 1.00 H new ATOM 0 HG21 ILE A 34 43.208 1.608 25.227 1.00 1.00 H new ATOM 0 HG22 ILE A 34 42.016 2.909 24.998 1.00 1.00 H new ATOM 0 HG23 ILE A 34 41.766 1.688 26.267 1.00 1.00 H new ATOM 0 HD11 ILE A 34 43.110 -1.990 24.514 1.00 1.00 H new ATOM 0 HD12 ILE A 34 43.116 -0.817 23.176 1.00 1.00 H new ATOM 0 HD13 ILE A 34 43.713 -0.338 24.782 1.00 1.00 H new ATOM 489 N TYR A 35 39.412 3.431 23.192 1.00 1.00 N ATOM 490 CA TYR A 35 39.227 4.874 23.097 1.00 1.00 C ATOM 491 C TYR A 35 37.834 5.267 23.579 1.00 1.00 C ATOM 492 O TYR A 35 37.679 6.216 24.350 1.00 1.00 O ATOM 493 CB TYR A 35 39.416 5.332 21.650 1.00 1.00 C ATOM 494 CG TYR A 35 40.278 6.573 21.621 1.00 1.00 C ATOM 495 CD1 TYR A 35 39.815 7.757 22.207 1.00 1.00 C ATOM 496 CD2 TYR A 35 41.535 6.541 21.007 1.00 1.00 C ATOM 497 CE1 TYR A 35 40.611 8.908 22.182 1.00 1.00 C ATOM 498 CE2 TYR A 35 42.331 7.692 20.981 1.00 1.00 C ATOM 499 CZ TYR A 35 41.868 8.876 21.568 1.00 1.00 C ATOM 500 OH TYR A 35 42.653 10.011 21.541 1.00 1.00 O ATOM 0 H TYR A 35 39.278 2.927 22.316 1.00 1.00 H new ATOM 0 HA TYR A 35 39.970 5.359 23.730 1.00 1.00 H new ATOM 0 HB2 TYR A 35 39.882 4.539 21.065 1.00 1.00 H new ATOM 0 HB3 TYR A 35 38.448 5.538 21.194 1.00 1.00 H new ATOM 0 HD1 TYR A 35 38.844 7.782 22.678 1.00 1.00 H new ATOM 0 HD2 TYR A 35 41.891 5.628 20.553 1.00 1.00 H new ATOM 0 HE1 TYR A 35 40.255 9.821 22.637 1.00 1.00 H new ATOM 0 HE2 TYR A 35 43.302 7.667 20.508 1.00 1.00 H new ATOM 0 HH TYR A 35 43.494 9.816 21.078 1.00 1.00 H new ATOM 510 N MET A 36 36.827 4.533 23.121 1.00 1.00 N ATOM 511 CA MET A 36 35.450 4.814 23.513 1.00 1.00 C ATOM 512 C MET A 36 35.205 4.382 24.954 1.00 1.00 C ATOM 513 O MET A 36 34.285 4.868 25.611 1.00 1.00 O ATOM 514 CB MET A 36 34.485 4.077 22.584 1.00 1.00 C ATOM 515 CG MET A 36 34.587 4.666 21.176 1.00 1.00 C ATOM 516 SD MET A 36 33.474 3.774 20.060 1.00 1.00 S ATOM 517 CE MET A 36 34.300 2.164 20.137 1.00 1.00 C ATOM 0 H MET A 36 36.935 3.745 22.483 1.00 1.00 H new ATOM 0 HA MET A 36 35.280 5.888 23.436 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.723 3.014 22.564 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.464 4.168 22.955 1.00 1.00 H new ATOM 0 HG2 MET A 36 34.328 5.725 21.194 1.00 1.00 H new ATOM 0 HG3 MET A 36 35.613 4.595 20.815 1.00 1.00 H new ATOM 0 HE1 MET A 36 34.294 1.704 19.149 1.00 1.00 H new ATOM 0 HE2 MET A 36 35.330 2.299 20.468 1.00 1.00 H new ATOM 0 HE3 MET A 36 33.774 1.519 20.841 1.00 1.00 H new ATOM 527 N LEU A 37 36.038 3.468 25.442 1.00 1.00 N ATOM 528 CA LEU A 37 35.905 2.979 26.809 1.00 1.00 C ATOM 529 C LEU A 37 36.372 4.044 27.798 1.00 1.00 C ATOM 530 O LEU A 37 36.612 3.756 28.971 1.00 1.00 O ATOM 531 CB LEU A 37 36.739 1.706 26.991 1.00 1.00 C ATOM 532 CG LEU A 37 35.830 0.470 26.951 1.00 1.00 C ATOM 533 CD1 LEU A 37 34.926 0.443 28.188 1.00 1.00 C ATOM 534 CD2 LEU A 37 34.964 0.513 25.689 1.00 1.00 C ATOM 0 H LEU A 37 36.807 3.054 24.915 1.00 1.00 H new ATOM 0 HA LEU A 37 34.856 2.753 27.000 1.00 1.00 H new ATOM 0 HB2 LEU A 37 37.491 1.639 26.205 1.00 1.00 H new ATOM 0 HB3 LEU A 37 37.273 1.744 27.941 1.00 1.00 H new ATOM 0 HG LEU A 37 36.449 -0.427 26.941 1.00 1.00 H new ATOM 0 HD11 LEU A 37 34.285 -0.438 28.151 1.00 1.00 H new ATOM 0 HD12 LEU A 37 35.541 0.406 29.087 1.00 1.00 H new ATOM 0 HD13 LEU A 37 34.309 1.341 28.207 1.00 1.00 H new ATOM 0 HD21 LEU A 37 34.318 -0.365 25.661 1.00 1.00 H new ATOM 0 HD22 LEU A 37 34.351 1.414 25.699 1.00 1.00 H new ATOM 0 HD23 LEU A 37 35.605 0.520 24.808 1.00 1.00 H new ATOM 546 N VAL A 38 36.495 5.277 27.312 1.00 1.00 N ATOM 547 CA VAL A 38 36.931 6.384 28.154 1.00 1.00 C ATOM 548 C VAL A 38 36.019 7.590 27.957 1.00 1.00 C ATOM 549 O VAL A 38 35.870 8.423 28.852 1.00 1.00 O ATOM 550 CB VAL A 38 38.371 6.769 27.805 1.00 1.00 C ATOM 551 CG1 VAL A 38 38.913 7.735 28.859 1.00 1.00 C ATOM 552 CG2 VAL A 38 39.239 5.509 27.774 1.00 1.00 C ATOM 0 H VAL A 38 36.300 5.532 26.344 1.00 1.00 H new ATOM 0 HA VAL A 38 36.883 6.069 29.196 1.00 1.00 H new ATOM 0 HB VAL A 38 38.392 7.252 26.828 1.00 1.00 H new ATOM 0 HG11 VAL A 38 39.938 8.008 28.609 1.00 1.00 H new ATOM 0 HG12 VAL A 38 38.294 8.632 28.883 1.00 1.00 H new ATOM 0 HG13 VAL A 38 38.894 7.254 29.837 1.00 1.00 H new ATOM 0 HG21 VAL A 38 40.265 5.780 27.526 1.00 1.00 H new ATOM 0 HG22 VAL A 38 39.217 5.028 28.752 1.00 1.00 H new ATOM 0 HG23 VAL A 38 38.854 4.820 27.022 1.00 1.00 H new ATOM 562 N PHE A 39 35.409 7.674 26.779 1.00 1.00 N ATOM 563 CA PHE A 39 34.509 8.778 26.470 1.00 1.00 C ATOM 564 C PHE A 39 33.173 8.593 27.181 1.00 1.00 C ATOM 565 O PHE A 39 32.832 9.348 28.091 1.00 1.00 O ATOM 566 CB PHE A 39 34.276 8.856 24.960 1.00 1.00 C ATOM 567 CG PHE A 39 35.257 9.828 24.348 1.00 1.00 C ATOM 568 CD1 PHE A 39 35.164 11.194 24.642 1.00 1.00 C ATOM 569 CD2 PHE A 39 36.259 9.364 23.486 1.00 1.00 C ATOM 570 CE1 PHE A 39 36.072 12.095 24.074 1.00 1.00 C ATOM 571 CE2 PHE A 39 37.167 10.267 22.918 1.00 1.00 C ATOM 572 CZ PHE A 39 37.073 11.633 23.212 1.00 1.00 C ATOM 0 H PHE A 39 35.521 6.994 26.027 1.00 1.00 H new ATOM 0 HA PHE A 39 34.969 9.704 26.815 1.00 1.00 H new ATOM 0 HB2 PHE A 39 34.397 7.870 24.511 1.00 1.00 H new ATOM 0 HB3 PHE A 39 33.255 9.176 24.755 1.00 1.00 H new ATOM 0 HD1 PHE A 39 34.392 11.552 25.307 1.00 1.00 H new ATOM 0 HD2 PHE A 39 36.331 8.311 23.259 1.00 1.00 H new ATOM 0 HE1 PHE A 39 36.000 13.148 24.301 1.00 1.00 H new ATOM 0 HE2 PHE A 39 37.940 9.910 22.253 1.00 1.00 H new ATOM 0 HZ PHE A 39 37.773 12.329 22.774 1.00 1.00 H new ATOM 582 N LEU A 40 32.422 7.583 26.758 1.00 1.00 N ATOM 583 CA LEU A 40 31.124 7.304 27.361 1.00 1.00 C ATOM 584 C LEU A 40 31.271 7.067 28.860 1.00 1.00 C ATOM 585 O LEU A 40 30.282 6.907 29.574 1.00 1.00 O ATOM 586 CB LEU A 40 30.500 6.072 26.707 1.00 1.00 C ATOM 587 CG LEU A 40 31.396 4.856 26.947 1.00 1.00 C ATOM 588 CD1 LEU A 40 30.765 3.959 28.015 1.00 1.00 C ATOM 589 CD2 LEU A 40 31.543 4.068 25.643 1.00 1.00 C ATOM 0 H LEU A 40 32.687 6.948 26.005 1.00 1.00 H new ATOM 0 HA LEU A 40 30.477 8.166 27.202 1.00 1.00 H new ATOM 0 HB2 LEU A 40 29.507 5.892 27.119 1.00 1.00 H new ATOM 0 HB3 LEU A 40 30.375 6.239 25.637 1.00 1.00 H new ATOM 0 HG LEU A 40 32.377 5.189 27.286 1.00 1.00 H new ATOM 0 HD11 LEU A 40 31.404 3.092 28.186 1.00 1.00 H new ATOM 0 HD12 LEU A 40 30.658 4.519 28.944 1.00 1.00 H new ATOM 0 HD13 LEU A 40 29.784 3.626 27.677 1.00 1.00 H new ATOM 0 HD21 LEU A 40 32.181 3.201 25.812 1.00 1.00 H new ATOM 0 HD22 LEU A 40 30.561 3.736 25.306 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.991 4.706 24.881 1.00 1.00 H new ATOM 601 N LEU A 41 32.512 7.051 29.328 1.00 1.00 N ATOM 602 CA LEU A 41 32.784 6.837 30.742 1.00 1.00 C ATOM 603 C LEU A 41 32.590 8.143 31.506 1.00 1.00 C ATOM 604 O LEU A 41 31.778 8.222 32.428 1.00 1.00 O ATOM 605 CB LEU A 41 34.221 6.307 30.903 1.00 1.00 C ATOM 606 CG LEU A 41 34.816 6.684 32.269 1.00 1.00 C ATOM 607 CD1 LEU A 41 33.893 6.219 33.399 1.00 1.00 C ATOM 608 CD2 LEU A 41 36.174 5.995 32.423 1.00 1.00 C ATOM 0 H LEU A 41 33.343 7.183 28.751 1.00 1.00 H new ATOM 0 HA LEU A 41 32.092 6.101 31.151 1.00 1.00 H new ATOM 0 HB2 LEU A 41 34.224 5.223 30.792 1.00 1.00 H new ATOM 0 HB3 LEU A 41 34.849 6.711 30.109 1.00 1.00 H new ATOM 0 HG LEU A 41 34.927 7.767 32.323 1.00 1.00 H new ATOM 0 HD11 LEU A 41 34.328 6.493 34.360 1.00 1.00 H new ATOM 0 HD12 LEU A 41 32.919 6.696 33.292 1.00 1.00 H new ATOM 0 HD13 LEU A 41 33.775 5.137 33.350 1.00 1.00 H new ATOM 0 HD21 LEU A 41 36.606 6.255 33.389 1.00 1.00 H new ATOM 0 HD22 LEU A 41 36.043 4.915 32.363 1.00 1.00 H new ATOM 0 HD23 LEU A 41 36.841 6.324 31.626 1.00 1.00 H new ATOM 620 N GLY A 42 33.338 9.167 31.110 1.00 1.00 N ATOM 621 CA GLY A 42 33.242 10.468 31.758 1.00 1.00 C ATOM 622 C GLY A 42 31.787 10.894 31.921 1.00 1.00 C ATOM 623 O GLY A 42 31.428 11.545 32.901 1.00 1.00 O ATOM 0 H GLY A 42 34.014 9.121 30.347 1.00 1.00 H new ATOM 0 HA2 GLY A 42 33.724 10.428 32.735 1.00 1.00 H new ATOM 0 HA3 GLY A 42 33.778 11.212 31.169 1.00 1.00 H new ATOM 627 N THR A 43 30.952 10.524 30.954 1.00 1.00 N ATOM 628 CA THR A 43 29.538 10.877 31.006 1.00 1.00 C ATOM 629 C THR A 43 28.737 10.039 30.016 1.00 1.00 C ATOM 630 O THR A 43 28.938 8.830 29.905 1.00 1.00 O ATOM 631 CB THR A 43 29.360 12.362 30.681 1.00 1.00 C ATOM 632 OG1 THR A 43 27.988 12.711 30.812 1.00 1.00 O ATOM 633 CG2 THR A 43 29.824 12.633 29.251 1.00 1.00 C ATOM 0 H THR A 43 31.227 9.985 30.133 1.00 1.00 H new ATOM 0 HA THR A 43 29.170 10.677 32.012 1.00 1.00 H new ATOM 0 HB THR A 43 29.955 12.960 31.371 1.00 1.00 H new ATOM 0 HG1 THR A 43 27.871 13.662 30.606 1.00 1.00 H new ATOM 0 HG21 THR A 43 29.696 13.691 29.021 1.00 1.00 H new ATOM 0 HG22 THR A 43 30.876 12.365 29.153 1.00 1.00 H new ATOM 0 HG23 THR A 43 29.231 12.037 28.557 1.00 1.00 H new ATOM 641 N THR A 44 27.827 10.691 29.300 1.00 1.00 N ATOM 642 CA THR A 44 26.998 10.000 28.320 1.00 1.00 C ATOM 643 C THR A 44 26.106 8.965 29.001 1.00 1.00 C ATOM 644 O THR A 44 24.888 9.132 29.068 1.00 1.00 O ATOM 645 CB THR A 44 27.882 9.311 27.277 1.00 1.00 C ATOM 646 OG1 THR A 44 29.039 10.103 27.043 1.00 1.00 O ATOM 647 CG2 THR A 44 27.102 9.143 25.973 1.00 1.00 C ATOM 0 H THR A 44 27.646 11.692 29.379 1.00 1.00 H new ATOM 0 HA THR A 44 26.365 10.737 27.827 1.00 1.00 H new ATOM 0 HB THR A 44 28.181 8.330 27.645 1.00 1.00 H new ATOM 0 HG1 THR A 44 29.437 9.854 26.183 1.00 1.00 H new ATOM 0 HG21 THR A 44 27.733 8.652 25.232 1.00 1.00 H new ATOM 0 HG22 THR A 44 26.216 8.535 26.155 1.00 1.00 H new ATOM 0 HG23 THR A 44 26.800 10.122 25.601 1.00 1.00 H new ATOM 655 N GLY A 45 26.719 7.896 29.501 1.00 1.00 N ATOM 656 CA GLY A 45 25.968 6.841 30.171 1.00 1.00 C ATOM 657 C GLY A 45 26.124 6.933 31.685 1.00 1.00 C ATOM 658 O GLY A 45 26.100 5.919 32.383 1.00 1.00 O ATOM 0 H GLY A 45 27.726 7.738 29.455 1.00 1.00 H new ATOM 0 HA2 GLY A 45 24.913 6.916 29.906 1.00 1.00 H new ATOM 0 HA3 GLY A 45 26.315 5.867 29.825 1.00 1.00 H new ATOM 662 N ASN A 46 26.283 8.154 32.186 1.00 1.00 N ATOM 663 CA ASN A 46 26.440 8.364 33.620 1.00 1.00 C ATOM 664 C ASN A 46 25.909 9.737 34.021 1.00 1.00 C ATOM 665 O ASN A 46 26.432 10.765 33.590 1.00 1.00 O ATOM 666 CB ASN A 46 27.916 8.253 34.007 1.00 1.00 C ATOM 667 CG ASN A 46 28.419 6.838 33.750 1.00 1.00 C ATOM 668 OD1 ASN A 46 28.411 6.001 34.653 1.00 1.00 O ATOM 669 ND2 ASN A 46 28.862 6.517 32.565 1.00 1.00 N ATOM 0 H ASN A 46 26.306 9.006 31.626 1.00 1.00 H new ATOM 0 HA ASN A 46 25.869 7.598 34.145 1.00 1.00 H new ATOM 0 HB2 ASN A 46 28.506 8.967 33.432 1.00 1.00 H new ATOM 0 HB3 ASN A 46 28.044 8.508 35.059 1.00 1.00 H new ATOM 0 HD21 ASN A 46 29.202 5.572 32.386 1.00 1.00 H new ATOM 0 HD22 ASN A 46 28.868 7.211 31.818 1.00 1.00 H new ATOM 683 N LEU A 48 23.324 11.044 33.069 1.00 1.00 N ATOM 684 CA LEU A 48 22.363 11.433 32.044 1.00 1.00 C ATOM 685 C LEU A 48 21.373 10.301 31.784 1.00 1.00 C ATOM 686 O LEU A 48 20.313 10.513 31.195 1.00 1.00 O ATOM 687 CB LEU A 48 23.097 11.781 30.743 1.00 1.00 C ATOM 688 CG LEU A 48 23.175 13.302 30.572 1.00 1.00 C ATOM 689 CD1 LEU A 48 21.776 13.875 30.322 1.00 1.00 C ATOM 690 CD2 LEU A 48 23.764 13.931 31.838 1.00 1.00 C ATOM 0 HA LEU A 48 21.816 12.307 32.397 1.00 1.00 H new ATOM 0 HB2 LEU A 48 24.101 11.357 30.758 1.00 1.00 H new ATOM 0 HB3 LEU A 48 22.577 11.338 29.894 1.00 1.00 H new ATOM 0 HG LEU A 48 23.813 13.531 29.718 1.00 1.00 H new ATOM 0 HD11 LEU A 48 21.842 14.956 30.202 1.00 1.00 H new ATOM 0 HD12 LEU A 48 21.359 13.434 29.417 1.00 1.00 H new ATOM 0 HD13 LEU A 48 21.131 13.643 31.169 1.00 1.00 H new ATOM 0 HD21 LEU A 48 23.819 15.013 31.715 1.00 1.00 H new ATOM 0 HD22 LEU A 48 23.128 13.695 32.691 1.00 1.00 H new ATOM 0 HD23 LEU A 48 24.765 13.534 32.010 1.00 1.00 H new ATOM 702 N VAL A 49 21.725 9.098 32.228 1.00 1.00 N ATOM 703 CA VAL A 49 20.859 7.941 32.038 1.00 1.00 C ATOM 704 C VAL A 49 19.678 7.993 33.003 1.00 1.00 C ATOM 705 O VAL A 49 18.549 7.666 32.635 1.00 1.00 O ATOM 706 CB VAL A 49 21.651 6.653 32.267 1.00 1.00 C ATOM 707 CG1 VAL A 49 20.687 5.509 32.591 1.00 1.00 C ATOM 708 CG2 VAL A 49 22.438 6.309 31.001 1.00 1.00 C ATOM 0 H VAL A 49 22.597 8.900 32.718 1.00 1.00 H new ATOM 0 HA VAL A 49 20.480 7.957 31.016 1.00 1.00 H new ATOM 0 HB VAL A 49 22.340 6.794 33.100 1.00 1.00 H new ATOM 0 HG11 VAL A 49 21.253 4.592 32.754 1.00 1.00 H new ATOM 0 HG12 VAL A 49 20.123 5.752 33.491 1.00 1.00 H new ATOM 0 HG13 VAL A 49 19.998 5.367 31.759 1.00 1.00 H new ATOM 0 HG21 VAL A 49 23.003 5.391 31.162 1.00 1.00 H new ATOM 0 HG22 VAL A 49 21.747 6.168 30.170 1.00 1.00 H new ATOM 0 HG23 VAL A 49 23.125 7.122 30.768 1.00 1.00 H new ATOM 718 N LEU A 50 19.946 8.406 34.236 1.00 1.00 N ATOM 719 CA LEU A 50 18.897 8.498 35.245 1.00 1.00 C ATOM 720 C LEU A 50 18.071 9.764 35.042 1.00 1.00 C ATOM 721 O LEU A 50 17.053 9.966 35.706 1.00 1.00 O ATOM 722 CB LEU A 50 19.514 8.508 36.646 1.00 1.00 C ATOM 723 CG LEU A 50 20.854 9.246 36.612 1.00 1.00 C ATOM 724 CD1 LEU A 50 21.085 9.944 37.953 1.00 1.00 C ATOM 725 CD2 LEU A 50 21.982 8.243 36.361 1.00 1.00 C ATOM 0 H LEU A 50 20.873 8.681 34.560 1.00 1.00 H new ATOM 0 HA LEU A 50 18.245 7.630 35.144 1.00 1.00 H new ATOM 0 HB2 LEU A 50 18.837 8.994 37.349 1.00 1.00 H new ATOM 0 HB3 LEU A 50 19.659 7.487 36.998 1.00 1.00 H new ATOM 0 HG LEU A 50 20.840 9.987 35.813 1.00 1.00 H new ATOM 0 HD11 LEU A 50 22.039 10.470 37.930 1.00 1.00 H new ATOM 0 HD12 LEU A 50 20.282 10.658 38.135 1.00 1.00 H new ATOM 0 HD13 LEU A 50 21.099 9.202 38.752 1.00 1.00 H new ATOM 0 HD21 LEU A 50 22.937 8.768 36.337 1.00 1.00 H new ATOM 0 HD22 LEU A 50 21.995 7.503 37.161 1.00 1.00 H new ATOM 0 HD23 LEU A 50 21.818 7.743 35.406 1.00 1.00 H new ATOM 737 N TRP A 51 18.514 10.610 34.120 1.00 1.00 N ATOM 738 CA TRP A 51 17.808 11.854 33.834 1.00 1.00 C ATOM 739 C TRP A 51 16.562 11.581 32.998 1.00 1.00 C ATOM 740 O TRP A 51 15.477 12.077 33.301 1.00 1.00 O ATOM 741 CB TRP A 51 18.730 12.817 33.085 1.00 1.00 C ATOM 742 CG TRP A 51 17.929 13.617 32.108 1.00 1.00 C ATOM 743 CD1 TRP A 51 17.596 13.213 30.861 1.00 1.00 C ATOM 744 CD2 TRP A 51 17.357 14.947 32.274 1.00 1.00 C ATOM 745 NE1 TRP A 51 16.857 14.210 30.250 1.00 1.00 N ATOM 746 CE2 TRP A 51 16.682 15.299 31.081 1.00 1.00 C ATOM 747 CE3 TRP A 51 17.357 15.872 33.334 1.00 1.00 C ATOM 748 CZ2 TRP A 51 16.031 16.525 30.943 1.00 1.00 C ATOM 749 CZ3 TRP A 51 16.703 17.108 33.198 1.00 1.00 C ATOM 750 CH2 TRP A 51 16.042 17.433 32.006 1.00 1.00 C ATOM 0 H TRP A 51 19.353 10.460 33.560 1.00 1.00 H new ATOM 0 HA TRP A 51 17.505 12.305 34.779 1.00 1.00 H new ATOM 0 HB2 TRP A 51 19.231 13.480 33.790 1.00 1.00 H new ATOM 0 HB3 TRP A 51 19.508 12.260 32.563 1.00 1.00 H new ATOM 0 HD1 TRP A 51 17.863 12.266 30.415 1.00 1.00 H new ATOM 0 HE1 TRP A 51 16.487 14.148 29.302 1.00 1.00 H new ATOM 0 HE3 TRP A 51 17.863 15.631 34.257 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 15.523 16.771 30.022 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 16.710 17.812 34.017 1.00 1.00 H new ATOM 0 HH2 TRP A 51 15.541 18.385 31.908 1.00 1.00 H new ATOM 761 N THR A 52 16.726 10.787 31.944 1.00 1.00 N ATOM 762 CA THR A 52 15.607 10.453 31.071 1.00 1.00 C ATOM 763 C THR A 52 14.436 9.915 31.886 1.00 1.00 C ATOM 764 O THR A 52 13.281 10.012 31.470 1.00 1.00 O ATOM 765 CB THR A 52 16.041 9.405 30.044 1.00 1.00 C ATOM 766 OG1 THR A 52 15.202 9.490 28.901 1.00 1.00 O ATOM 767 CG2 THR A 52 15.931 8.009 30.659 1.00 1.00 C ATOM 0 H THR A 52 17.616 10.366 31.676 1.00 1.00 H new ATOM 0 HA THR A 52 15.290 11.358 30.554 1.00 1.00 H new ATOM 0 HB THR A 52 17.075 9.589 29.751 1.00 1.00 H new ATOM 0 HG1 THR A 52 15.479 8.821 28.241 1.00 1.00 H new ATOM 0 HG21 THR A 52 16.240 7.263 29.927 1.00 1.00 H new ATOM 0 HG22 THR A 52 16.576 7.946 31.536 1.00 1.00 H new ATOM 0 HG23 THR A 52 14.898 7.822 30.954 1.00 1.00 H new ATOM 775 N VAL A 53 14.741 9.349 33.049 1.00 1.00 N ATOM 776 CA VAL A 53 13.706 8.799 33.916 1.00 1.00 C ATOM 777 C VAL A 53 12.823 9.913 34.470 1.00 1.00 C ATOM 778 O VAL A 53 11.785 10.238 33.895 1.00 1.00 O ATOM 779 CB VAL A 53 14.350 8.030 35.072 1.00 1.00 C ATOM 780 CG1 VAL A 53 13.260 7.508 36.010 1.00 1.00 C ATOM 781 CG2 VAL A 53 15.149 6.851 34.515 1.00 1.00 C ATOM 0 H VAL A 53 15.690 9.259 33.411 1.00 1.00 H new ATOM 0 HA VAL A 53 13.087 8.121 33.329 1.00 1.00 H new ATOM 0 HB VAL A 53 15.015 8.694 35.624 1.00 1.00 H new ATOM 0 HG11 VAL A 53 13.720 6.961 36.833 1.00 1.00 H new ATOM 0 HG12 VAL A 53 12.689 8.347 36.407 1.00 1.00 H new ATOM 0 HG13 VAL A 53 12.594 6.844 35.460 1.00 1.00 H new ATOM 0 HG21 VAL A 53 15.608 6.302 35.337 1.00 1.00 H new ATOM 0 HG22 VAL A 53 14.482 6.188 33.964 1.00 1.00 H new ATOM 0 HG23 VAL A 53 15.926 7.222 33.847 1.00 1.00 H new ATOM 791 N PHE A 54 13.243 10.494 35.590 1.00 1.00 N ATOM 792 CA PHE A 54 12.481 11.571 36.212 1.00 1.00 C ATOM 793 C PHE A 54 11.951 12.536 35.155 1.00 1.00 C ATOM 794 O PHE A 54 10.988 13.263 35.392 1.00 1.00 O ATOM 795 CB PHE A 54 13.365 12.331 37.202 1.00 1.00 C ATOM 796 CG PHE A 54 13.213 13.816 36.976 1.00 1.00 C ATOM 797 CD1 PHE A 54 12.094 14.490 37.479 1.00 1.00 C ATOM 798 CD2 PHE A 54 14.191 14.519 36.261 1.00 1.00 C ATOM 799 CE1 PHE A 54 11.953 15.867 37.267 1.00 1.00 C ATOM 800 CE2 PHE A 54 14.050 15.896 36.050 1.00 1.00 C ATOM 801 CZ PHE A 54 12.931 16.569 36.553 1.00 1.00 C ATOM 0 H PHE A 54 14.100 10.240 36.082 1.00 1.00 H new ATOM 0 HA PHE A 54 11.635 11.132 36.742 1.00 1.00 H new ATOM 0 HB2 PHE A 54 13.085 12.078 38.225 1.00 1.00 H new ATOM 0 HB3 PHE A 54 14.407 12.038 37.075 1.00 1.00 H new ATOM 0 HD1 PHE A 54 11.340 13.948 38.030 1.00 1.00 H new ATOM 0 HD2 PHE A 54 15.054 13.999 35.872 1.00 1.00 H new ATOM 0 HE1 PHE A 54 11.090 16.387 37.654 1.00 1.00 H new ATOM 0 HE2 PHE A 54 14.804 16.438 35.499 1.00 1.00 H new ATOM 0 HZ PHE A 54 12.822 17.631 36.390 1.00 1.00 H new ATOM 811 N ARG A 55 12.589 12.535 33.989 1.00 1.00 N ATOM 812 CA ARG A 55 12.175 13.414 32.902 1.00 1.00 C ATOM 813 C ARG A 55 10.936 12.856 32.208 1.00 1.00 C ATOM 814 O ARG A 55 9.835 13.382 32.366 1.00 1.00 O ATOM 815 CB ARG A 55 13.319 13.554 31.891 1.00 1.00 C ATOM 816 CG ARG A 55 12.956 14.596 30.827 1.00 1.00 C ATOM 817 CD ARG A 55 12.815 15.982 31.466 1.00 1.00 C ATOM 818 NE ARG A 55 11.423 16.237 31.819 1.00 1.00 N ATOM 819 CZ ARG A 55 11.098 17.175 32.701 1.00 1.00 C ATOM 820 NH1 ARG A 55 12.033 17.886 33.270 1.00 1.00 N ATOM 821 NH2 ARG A 55 9.845 17.387 32.996 1.00 1.00 N ATOM 0 H ARG A 55 13.389 11.940 33.774 1.00 1.00 H new ATOM 0 HA ARG A 55 11.931 14.393 33.314 1.00 1.00 H new ATOM 0 HB2 ARG A 55 14.234 13.850 32.404 1.00 1.00 H new ATOM 0 HB3 ARG A 55 13.516 12.592 31.417 1.00 1.00 H new ATOM 0 HG2 ARG A 55 13.725 14.621 30.055 1.00 1.00 H new ATOM 0 HG3 ARG A 55 12.023 14.317 30.338 1.00 1.00 H new ATOM 0 HD2 ARG A 55 13.441 16.045 32.356 1.00 1.00 H new ATOM 0 HD3 ARG A 55 13.168 16.747 30.774 1.00 1.00 H new ATOM 0 HE ARG A 55 10.686 15.685 31.381 1.00 1.00 H new ATOM 0 HH11 ARG A 55 13.012 17.721 33.037 1.00 1.00 H new ATOM 0 HH12 ARG A 55 11.784 18.607 33.948 1.00 1.00 H new ATOM 0 HH21 ARG A 55 9.115 16.832 32.549 1.00 1.00 H new ATOM 0 HH22 ARG A 55 9.595 18.107 33.674 1.00 1.00 H new ATOM 835 N LYS A 56 11.127 11.791 31.435 1.00 1.00 N ATOM 836 CA LYS A 56 10.019 11.171 30.718 1.00 1.00 C ATOM 837 C LYS A 56 8.903 10.780 31.682 1.00 1.00 C ATOM 838 O LYS A 56 7.748 10.632 31.283 1.00 1.00 O ATOM 839 CB LYS A 56 10.509 9.929 29.972 1.00 1.00 C ATOM 840 CG LYS A 56 10.676 8.772 30.958 1.00 1.00 C ATOM 841 CD LYS A 56 11.573 7.698 30.341 1.00 1.00 C ATOM 842 CE LYS A 56 11.453 6.405 31.148 1.00 1.00 C ATOM 843 NZ LYS A 56 10.047 5.916 31.097 1.00 1.00 N ATOM 0 H LYS A 56 12.032 11.343 31.290 1.00 1.00 H new ATOM 0 HA LYS A 56 9.627 11.894 30.003 1.00 1.00 H new ATOM 0 HB2 LYS A 56 9.798 9.656 29.192 1.00 1.00 H new ATOM 0 HB3 LYS A 56 11.458 10.139 29.478 1.00 1.00 H new ATOM 0 HG2 LYS A 56 11.113 9.134 31.889 1.00 1.00 H new ATOM 0 HG3 LYS A 56 9.703 8.349 31.206 1.00 1.00 H new ATOM 0 HD2 LYS A 56 11.285 7.520 29.305 1.00 1.00 H new ATOM 0 HD3 LYS A 56 12.609 8.037 30.330 1.00 1.00 H new ATOM 0 HE2 LYS A 56 12.127 5.649 30.746 1.00 1.00 H new ATOM 0 HE3 LYS A 56 11.751 6.580 32.182 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 10.034 4.883 31.220 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 9.496 6.362 31.858 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 9.628 6.160 30.177 1.00 1.00 H new ATOM 857 N LYS A 57 9.255 10.614 32.953 1.00 1.00 N ATOM 858 CA LYS A 57 8.273 10.239 33.964 1.00 1.00 C ATOM 859 C LYS A 57 7.339 11.409 34.262 1.00 1.00 C ATOM 860 O LYS A 57 7.003 11.668 35.418 1.00 1.00 O ATOM 861 CB LYS A 57 8.983 9.811 35.249 1.00 1.00 C ATOM 862 CG LYS A 57 9.874 8.600 34.962 1.00 1.00 C ATOM 863 CD LYS A 57 9.138 7.316 35.349 1.00 1.00 C ATOM 864 CE LYS A 57 9.245 7.097 36.859 1.00 1.00 C ATOM 865 NZ LYS A 57 7.968 6.521 37.370 1.00 1.00 N ATOM 0 H LYS A 57 10.205 10.732 33.305 1.00 1.00 H new ATOM 0 HA LYS A 57 7.684 9.406 33.581 1.00 1.00 H new ATOM 0 HB2 LYS A 57 9.584 10.634 35.636 1.00 1.00 H new ATOM 0 HB3 LYS A 57 8.250 9.563 36.016 1.00 1.00 H new ATOM 0 HG2 LYS A 57 10.140 8.574 33.905 1.00 1.00 H new ATOM 0 HG3 LYS A 57 10.805 8.680 35.523 1.00 1.00 H new ATOM 0 HD2 LYS A 57 8.091 7.383 35.055 1.00 1.00 H new ATOM 0 HD3 LYS A 57 9.565 6.466 34.817 1.00 1.00 H new ATOM 0 HE2 LYS A 57 10.074 6.425 37.082 1.00 1.00 H new ATOM 0 HE3 LYS A 57 9.456 8.042 37.360 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 8.041 6.372 38.397 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 7.186 7.177 37.170 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 7.785 5.611 36.900 1.00 1.00 H new ATOM 879 N GLY A 58 6.924 12.111 33.213 1.00 1.00 N ATOM 880 CA GLY A 58 6.028 13.249 33.376 1.00 1.00 C ATOM 881 C GLY A 58 5.200 13.476 32.116 1.00 1.00 C ATOM 882 O GLY A 58 5.287 14.529 31.484 1.00 1.00 O ATOM 0 H GLY A 58 7.191 11.914 32.249 1.00 1.00 H new ATOM 0 HA2 GLY A 58 5.366 13.077 34.225 1.00 1.00 H new ATOM 0 HA3 GLY A 58 6.608 14.144 33.601 1.00 1.00 H new