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 -171:sc= -0.111 (180deg=-0.281) USER MOD Single : A 43 THR OG1 : rot 78:sc= 0.573 USER MOD Single : A 44 THR OG1 : rot 94:sc= -0.854! USER MOD Single : A 46 ASN : amide:sc= -0.544 X(o=-0.54,f=-0.15) USER MOD Single : A 52 THR OG1 : rot 35:sc= 1.66 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 162:sc= -0.0121 (180deg=-0.379) USER MOD ----------------------------------------------------------------- ATOM 398 N ALA A 29 39.630 -2.784 15.404 1.00 1.00 N ATOM 399 CA ALA A 29 39.079 -2.756 16.753 1.00 1.00 C ATOM 400 C ALA A 29 40.188 -2.895 17.792 1.00 1.00 C ATOM 401 O ALA A 29 39.935 -3.297 18.929 1.00 1.00 O ATOM 402 CB ALA A 29 38.069 -3.893 16.927 1.00 1.00 C ATOM 0 HA ALA A 29 38.580 -1.798 16.900 1.00 1.00 H new ATOM 0 HB1 ALA A 29 37.661 -3.866 17.938 1.00 1.00 H new ATOM 0 HB2 ALA A 29 37.260 -3.775 16.206 1.00 1.00 H new ATOM 0 HB3 ALA A 29 38.565 -4.849 16.762 1.00 1.00 H new ATOM 408 N LEU A 30 41.413 -2.559 17.396 1.00 1.00 N ATOM 409 CA LEU A 30 42.555 -2.650 18.302 1.00 1.00 C ATOM 410 C LEU A 30 43.029 -1.259 18.711 1.00 1.00 C ATOM 411 O LEU A 30 44.200 -0.924 18.547 1.00 1.00 O ATOM 412 CB LEU A 30 43.705 -3.400 17.622 1.00 1.00 C ATOM 413 CG LEU A 30 43.375 -4.892 17.550 1.00 1.00 C ATOM 414 CD1 LEU A 30 44.088 -5.515 16.347 1.00 1.00 C ATOM 415 CD2 LEU A 30 43.846 -5.586 18.830 1.00 1.00 C ATOM 0 H LEU A 30 41.640 -2.223 16.460 1.00 1.00 H new ATOM 0 HA LEU A 30 42.242 -3.193 19.194 1.00 1.00 H new ATOM 0 HB2 LEU A 30 43.867 -3.005 16.619 1.00 1.00 H new ATOM 0 HB3 LEU A 30 44.630 -3.249 18.178 1.00 1.00 H new ATOM 0 HG LEU A 30 42.297 -5.017 17.444 1.00 1.00 H new ATOM 0 HD11 LEU A 30 43.853 -6.578 16.295 1.00 1.00 H new ATOM 0 HD12 LEU A 30 43.754 -5.025 15.432 1.00 1.00 H new ATOM 0 HD13 LEU A 30 45.165 -5.386 16.456 1.00 1.00 H new ATOM 0 HD21 LEU A 30 43.610 -6.649 18.776 1.00 1.00 H new ATOM 0 HD22 LEU A 30 44.923 -5.459 18.938 1.00 1.00 H new ATOM 0 HD23 LEU A 30 43.341 -5.145 19.690 1.00 1.00 H new ATOM 427 N ILE A 31 42.106 -0.458 19.246 1.00 1.00 N ATOM 428 CA ILE A 31 42.415 0.906 19.694 1.00 1.00 C ATOM 429 C ILE A 31 41.122 1.657 20.023 1.00 1.00 C ATOM 430 O ILE A 31 41.061 2.386 21.013 1.00 1.00 O ATOM 431 CB ILE A 31 43.238 1.679 18.630 1.00 1.00 C ATOM 432 CG1 ILE A 31 44.666 1.909 19.158 1.00 1.00 C ATOM 433 CG2 ILE A 31 42.599 3.044 18.294 1.00 1.00 C ATOM 434 CD1 ILE A 31 44.659 2.906 20.324 1.00 1.00 C ATOM 0 H ILE A 31 41.132 -0.730 19.381 1.00 1.00 H new ATOM 0 HA ILE A 31 43.024 0.836 20.595 1.00 1.00 H new ATOM 0 HB ILE A 31 43.257 1.079 17.720 1.00 1.00 H new ATOM 0 HG12 ILE A 31 45.095 0.962 19.485 1.00 1.00 H new ATOM 0 HG13 ILE A 31 45.300 2.285 18.355 1.00 1.00 H new ATOM 0 HG21 ILE A 31 43.205 3.555 17.545 1.00 1.00 H new ATOM 0 HG22 ILE A 31 41.593 2.889 17.903 1.00 1.00 H new ATOM 0 HG23 ILE A 31 42.547 3.653 19.196 1.00 1.00 H new ATOM 0 HD11 ILE A 31 45.678 3.054 20.682 1.00 1.00 H new ATOM 0 HD12 ILE A 31 44.251 3.859 19.986 1.00 1.00 H new ATOM 0 HD13 ILE A 31 44.043 2.515 21.134 1.00 1.00 H new ATOM 446 N PRO A 32 40.096 1.505 19.217 1.00 1.00 N ATOM 447 CA PRO A 32 38.793 2.197 19.443 1.00 1.00 C ATOM 448 C PRO A 32 38.080 1.684 20.691 1.00 1.00 C ATOM 449 O PRO A 32 37.494 2.460 21.446 1.00 1.00 O ATOM 450 CB PRO A 32 37.972 1.890 18.181 1.00 1.00 C ATOM 451 CG PRO A 32 38.930 1.298 17.196 1.00 1.00 C ATOM 452 CD PRO A 32 40.051 0.666 18.013 1.00 1.00 C ATOM 0 HA PRO A 32 38.930 3.266 19.609 1.00 1.00 H new ATOM 0 HB2 PRO A 32 37.162 1.195 18.403 1.00 1.00 H new ATOM 0 HB3 PRO A 32 37.515 2.796 17.784 1.00 1.00 H new ATOM 0 HG2 PRO A 32 38.436 0.553 16.573 1.00 1.00 H new ATOM 0 HG3 PRO A 32 39.322 2.064 16.526 1.00 1.00 H new ATOM 0 HD2 PRO A 32 39.837 -0.375 18.254 1.00 1.00 H new ATOM 0 HD3 PRO A 32 40.999 0.680 17.476 1.00 1.00 H new ATOM 460 N ALA A 33 38.134 0.372 20.900 1.00 1.00 N ATOM 461 CA ALA A 33 37.490 -0.233 22.060 1.00 1.00 C ATOM 462 C ALA A 33 38.047 0.357 23.352 1.00 1.00 C ATOM 463 O ALA A 33 37.459 0.200 24.422 1.00 1.00 O ATOM 464 CB ALA A 33 37.712 -1.746 22.050 1.00 1.00 C ATOM 0 H ALA A 33 38.613 -0.287 20.287 1.00 1.00 H new ATOM 0 HA ALA A 33 36.422 -0.022 22.010 1.00 1.00 H new ATOM 0 HB1 ALA A 33 37.228 -2.191 22.920 1.00 1.00 H new ATOM 0 HB2 ALA A 33 37.286 -2.170 21.141 1.00 1.00 H new ATOM 0 HB3 ALA A 33 38.781 -1.957 22.082 1.00 1.00 H new ATOM 470 N ILE A 34 39.184 1.035 23.244 1.00 1.00 N ATOM 471 CA ILE A 34 39.812 1.645 24.411 1.00 1.00 C ATOM 472 C ILE A 34 39.507 3.139 24.461 1.00 1.00 C ATOM 473 O ILE A 34 39.507 3.747 25.532 1.00 1.00 O ATOM 474 CB ILE A 34 41.325 1.431 24.361 1.00 1.00 C ATOM 475 CG1 ILE A 34 41.654 0.011 24.829 1.00 1.00 C ATOM 476 CG2 ILE A 34 42.015 2.442 25.279 1.00 1.00 C ATOM 477 CD1 ILE A 34 40.956 -1.002 23.920 1.00 1.00 C ATOM 0 H ILE A 34 39.687 1.176 22.368 1.00 1.00 H new ATOM 0 HA ILE A 34 39.409 1.173 25.307 1.00 1.00 H new ATOM 0 HB ILE A 34 41.678 1.569 23.339 1.00 1.00 H new ATOM 0 HG12 ILE A 34 42.732 -0.149 24.809 1.00 1.00 H new ATOM 0 HG13 ILE A 34 41.330 -0.127 25.861 1.00 1.00 H new ATOM 0 HG21 ILE A 34 43.094 2.289 25.243 1.00 1.00 H new ATOM 0 HG22 ILE A 34 41.781 3.454 24.947 1.00 1.00 H new ATOM 0 HG23 ILE A 34 41.663 2.305 26.301 1.00 1.00 H new ATOM 0 HD11 ILE A 34 41.191 -2.013 24.254 1.00 1.00 H new ATOM 0 HD12 ILE A 34 39.878 -0.847 23.963 1.00 1.00 H new ATOM 0 HD13 ILE A 34 41.301 -0.869 22.895 1.00 1.00 H new ATOM 489 N TYR A 35 39.249 3.724 23.296 1.00 1.00 N ATOM 490 CA TYR A 35 38.945 5.147 23.218 1.00 1.00 C ATOM 491 C TYR A 35 37.534 5.423 23.729 1.00 1.00 C ATOM 492 O TYR A 35 37.318 6.344 24.516 1.00 1.00 O ATOM 493 CB TYR A 35 39.067 5.628 21.770 1.00 1.00 C ATOM 494 CG TYR A 35 39.966 6.841 21.717 1.00 1.00 C ATOM 495 CD1 TYR A 35 39.502 8.076 22.183 1.00 1.00 C ATOM 496 CD2 TYR A 35 41.262 6.729 21.199 1.00 1.00 C ATOM 497 CE1 TYR A 35 40.334 9.201 22.133 1.00 1.00 C ATOM 498 CE2 TYR A 35 42.094 7.854 21.148 1.00 1.00 C ATOM 499 CZ TYR A 35 41.631 9.090 21.616 1.00 1.00 C ATOM 500 OH TYR A 35 42.451 10.198 21.566 1.00 1.00 O ATOM 0 H TYR A 35 39.244 3.238 22.399 1.00 1.00 H new ATOM 0 HA TYR A 35 39.658 5.686 23.842 1.00 1.00 H new ATOM 0 HB2 TYR A 35 39.473 4.833 21.144 1.00 1.00 H new ATOM 0 HB3 TYR A 35 38.082 5.874 21.373 1.00 1.00 H new ATOM 0 HD1 TYR A 35 38.502 8.162 22.581 1.00 1.00 H new ATOM 0 HD2 TYR A 35 41.620 5.776 20.839 1.00 1.00 H new ATOM 0 HE1 TYR A 35 39.976 10.154 22.493 1.00 1.00 H new ATOM 0 HE2 TYR A 35 43.093 7.768 20.748 1.00 1.00 H new ATOM 0 HH TYR A 35 43.317 9.947 21.181 1.00 1.00 H new ATOM 510 N MET A 36 36.578 4.619 23.276 1.00 1.00 N ATOM 511 CA MET A 36 35.192 4.785 23.695 1.00 1.00 C ATOM 512 C MET A 36 35.016 4.357 25.148 1.00 1.00 C ATOM 513 O MET A 36 34.221 4.940 25.885 1.00 1.00 O ATOM 514 CB MET A 36 34.271 3.953 22.799 1.00 1.00 C ATOM 515 CG MET A 36 34.348 4.475 21.363 1.00 1.00 C ATOM 516 SD MET A 36 34.453 3.078 20.218 1.00 1.00 S ATOM 517 CE MET A 36 35.242 3.964 18.851 1.00 1.00 C ATOM 0 H MET A 36 36.736 3.851 22.623 1.00 1.00 H new ATOM 0 HA MET A 36 34.929 5.839 23.605 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.565 2.904 22.832 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.245 4.008 23.163 1.00 1.00 H new ATOM 0 HG2 MET A 36 33.469 5.079 21.137 1.00 1.00 H new ATOM 0 HG3 MET A 36 35.218 5.121 21.246 1.00 1.00 H new ATOM 0 HE1 MET A 36 35.259 3.327 17.967 1.00 1.00 H new ATOM 0 HE2 MET A 36 34.680 4.872 18.633 1.00 1.00 H new ATOM 0 HE3 MET A 36 36.263 4.227 19.129 1.00 1.00 H new ATOM 527 N LEU A 37 35.762 3.334 25.553 1.00 1.00 N ATOM 528 CA LEU A 37 35.681 2.836 26.921 1.00 1.00 C ATOM 529 C LEU A 37 36.043 3.938 27.912 1.00 1.00 C ATOM 530 O LEU A 37 35.689 3.869 29.088 1.00 1.00 O ATOM 531 CB LEU A 37 36.635 1.651 27.102 1.00 1.00 C ATOM 532 CG LEU A 37 35.850 0.332 27.077 1.00 1.00 C ATOM 533 CD1 LEU A 37 34.961 0.227 28.319 1.00 1.00 C ATOM 534 CD2 LEU A 37 34.979 0.280 25.819 1.00 1.00 C ATOM 0 H LEU A 37 36.425 2.837 24.958 1.00 1.00 H new ATOM 0 HA LEU A 37 34.658 2.512 27.112 1.00 1.00 H new ATOM 0 HB2 LEU A 37 37.383 1.653 26.310 1.00 1.00 H new ATOM 0 HB3 LEU A 37 37.171 1.746 28.047 1.00 1.00 H new ATOM 0 HG LEU A 37 36.553 -0.501 27.071 1.00 1.00 H new ATOM 0 HD11 LEU A 37 34.408 -0.712 28.292 1.00 1.00 H new ATOM 0 HD12 LEU A 37 35.582 0.257 29.214 1.00 1.00 H new ATOM 0 HD13 LEU A 37 34.259 1.061 28.336 1.00 1.00 H new ATOM 0 HD21 LEU A 37 34.421 -0.656 25.801 1.00 1.00 H new ATOM 0 HD22 LEU A 37 34.281 1.118 25.825 1.00 1.00 H new ATOM 0 HD23 LEU A 37 35.613 0.342 24.935 1.00 1.00 H new ATOM 546 N VAL A 38 36.750 4.954 27.425 1.00 1.00 N ATOM 547 CA VAL A 38 37.157 6.067 28.276 1.00 1.00 C ATOM 548 C VAL A 38 36.288 7.292 28.008 1.00 1.00 C ATOM 549 O VAL A 38 36.241 8.220 28.815 1.00 1.00 O ATOM 550 CB VAL A 38 38.624 6.414 28.014 1.00 1.00 C ATOM 551 CG1 VAL A 38 39.038 7.586 28.905 1.00 1.00 C ATOM 552 CG2 VAL A 38 39.498 5.199 28.331 1.00 1.00 C ATOM 0 H VAL A 38 37.051 5.029 26.453 1.00 1.00 H new ATOM 0 HA VAL A 38 37.034 5.768 29.317 1.00 1.00 H new ATOM 0 HB VAL A 38 38.751 6.691 26.968 1.00 1.00 H new ATOM 0 HG11 VAL A 38 40.083 7.833 28.719 1.00 1.00 H new ATOM 0 HG12 VAL A 38 38.415 8.452 28.681 1.00 1.00 H new ATOM 0 HG13 VAL A 38 38.912 7.310 29.952 1.00 1.00 H new ATOM 0 HG21 VAL A 38 40.544 5.444 28.145 1.00 1.00 H new ATOM 0 HG22 VAL A 38 39.371 4.923 29.378 1.00 1.00 H new ATOM 0 HG23 VAL A 38 39.203 4.363 27.697 1.00 1.00 H new ATOM 562 N PHE A 39 35.602 7.288 26.870 1.00 1.00 N ATOM 563 CA PHE A 39 34.738 8.405 26.507 1.00 1.00 C ATOM 564 C PHE A 39 33.416 8.328 27.263 1.00 1.00 C ATOM 565 O PHE A 39 33.126 9.172 28.112 1.00 1.00 O ATOM 566 CB PHE A 39 34.469 8.390 25.000 1.00 1.00 C ATOM 567 CG PHE A 39 34.224 9.800 24.519 1.00 1.00 C ATOM 568 CD1 PHE A 39 33.035 10.457 24.853 1.00 1.00 C ATOM 569 CD2 PHE A 39 35.188 10.450 23.737 1.00 1.00 C ATOM 570 CE1 PHE A 39 32.809 11.765 24.407 1.00 1.00 C ATOM 571 CE2 PHE A 39 34.961 11.758 23.291 1.00 1.00 C ATOM 572 CZ PHE A 39 33.772 12.415 23.626 1.00 1.00 C ATOM 0 H PHE A 39 35.627 6.530 26.188 1.00 1.00 H new ATOM 0 HA PHE A 39 35.243 9.333 26.776 1.00 1.00 H new ATOM 0 HB2 PHE A 39 35.319 7.957 24.472 1.00 1.00 H new ATOM 0 HB3 PHE A 39 33.604 7.764 24.780 1.00 1.00 H new ATOM 0 HD1 PHE A 39 32.291 9.956 25.455 1.00 1.00 H new ATOM 0 HD2 PHE A 39 36.106 9.943 23.478 1.00 1.00 H new ATOM 0 HE1 PHE A 39 31.891 12.273 24.666 1.00 1.00 H new ATOM 0 HE2 PHE A 39 35.704 12.260 22.688 1.00 1.00 H new ATOM 0 HZ PHE A 39 33.597 13.424 23.282 1.00 1.00 H new ATOM 582 N LEU A 40 32.618 7.313 26.949 1.00 1.00 N ATOM 583 CA LEU A 40 31.327 7.137 27.607 1.00 1.00 C ATOM 584 C LEU A 40 31.501 7.091 29.122 1.00 1.00 C ATOM 585 O LEU A 40 30.659 7.592 29.868 1.00 1.00 O ATOM 586 CB LEU A 40 30.665 5.844 27.125 1.00 1.00 C ATOM 587 CG LEU A 40 31.575 4.654 27.440 1.00 1.00 C ATOM 588 CD1 LEU A 40 31.027 3.899 28.653 1.00 1.00 C ATOM 589 CD2 LEU A 40 31.616 3.714 26.233 1.00 1.00 C ATOM 0 H LEU A 40 32.839 6.605 26.249 1.00 1.00 H new ATOM 0 HA LEU A 40 30.691 7.985 27.352 1.00 1.00 H new ATOM 0 HB2 LEU A 40 29.698 5.715 27.612 1.00 1.00 H new ATOM 0 HB3 LEU A 40 30.477 5.897 26.053 1.00 1.00 H new ATOM 0 HG LEU A 40 32.581 5.013 27.659 1.00 1.00 H new ATOM 0 HD11 LEU A 40 31.675 3.052 28.877 1.00 1.00 H new ATOM 0 HD12 LEU A 40 30.993 4.568 29.513 1.00 1.00 H new ATOM 0 HD13 LEU A 40 30.022 3.539 28.434 1.00 1.00 H new ATOM 0 HD21 LEU A 40 32.263 2.866 26.454 1.00 1.00 H new ATOM 0 HD22 LEU A 40 30.610 3.356 26.016 1.00 1.00 H new ATOM 0 HD23 LEU A 40 32.004 4.250 25.367 1.00 1.00 H new ATOM 601 N LEU A 41 32.598 6.489 29.571 1.00 1.00 N ATOM 602 CA LEU A 41 32.869 6.387 31.000 1.00 1.00 C ATOM 603 C LEU A 41 32.782 7.759 31.658 1.00 1.00 C ATOM 604 O LEU A 41 32.325 7.887 32.794 1.00 1.00 O ATOM 605 CB LEU A 41 34.262 5.796 31.226 1.00 1.00 C ATOM 606 CG LEU A 41 34.135 4.412 31.864 1.00 1.00 C ATOM 607 CD1 LEU A 41 35.510 3.744 31.913 1.00 1.00 C ATOM 608 CD2 LEU A 41 33.588 4.554 33.287 1.00 1.00 C ATOM 0 H LEU A 41 33.308 6.068 28.972 1.00 1.00 H new ATOM 0 HA LEU A 41 32.121 5.733 31.449 1.00 1.00 H new ATOM 0 HB2 LEU A 41 34.795 5.723 30.278 1.00 1.00 H new ATOM 0 HB3 LEU A 41 34.846 6.452 31.871 1.00 1.00 H new ATOM 0 HG LEU A 41 33.454 3.801 31.271 1.00 1.00 H new ATOM 0 HD11 LEU A 41 35.419 2.758 32.368 1.00 1.00 H new ATOM 0 HD12 LEU A 41 35.901 3.642 30.901 1.00 1.00 H new ATOM 0 HD13 LEU A 41 36.191 4.355 32.505 1.00 1.00 H new ATOM 0 HD21 LEU A 41 33.497 3.568 33.742 1.00 1.00 H new ATOM 0 HD22 LEU A 41 34.269 5.166 33.879 1.00 1.00 H new ATOM 0 HD23 LEU A 41 32.608 5.030 33.254 1.00 1.00 H new ATOM 620 N GLY A 42 33.221 8.784 30.934 1.00 1.00 N ATOM 621 CA GLY A 42 33.187 10.144 31.456 1.00 1.00 C ATOM 622 C GLY A 42 31.970 10.895 30.928 1.00 1.00 C ATOM 623 O GLY A 42 31.775 12.072 31.232 1.00 1.00 O ATOM 0 H GLY A 42 33.602 8.699 29.991 1.00 1.00 H new ATOM 0 HA2 GLY A 42 33.161 10.120 32.545 1.00 1.00 H new ATOM 0 HA3 GLY A 42 34.097 10.671 31.171 1.00 1.00 H new ATOM 627 N THR A 43 31.155 10.206 30.134 1.00 1.00 N ATOM 628 CA THR A 43 29.958 10.814 29.567 1.00 1.00 C ATOM 629 C THR A 43 28.769 9.867 29.691 1.00 1.00 C ATOM 630 O THR A 43 28.623 9.165 30.691 1.00 1.00 O ATOM 631 CB THR A 43 30.194 11.150 28.093 1.00 1.00 C ATOM 632 OG1 THR A 43 31.517 11.642 27.928 1.00 1.00 O ATOM 633 CG2 THR A 43 29.192 12.214 27.641 1.00 1.00 C ATOM 0 H THR A 43 31.301 9.232 29.870 1.00 1.00 H new ATOM 0 HA THR A 43 29.739 11.729 30.118 1.00 1.00 H new ATOM 0 HB THR A 43 30.061 10.252 27.490 1.00 1.00 H new ATOM 0 HG1 THR A 43 32.149 10.893 27.942 1.00 1.00 H new ATOM 0 HG21 THR A 43 29.362 12.451 26.591 1.00 1.00 H new ATOM 0 HG22 THR A 43 28.178 11.836 27.768 1.00 1.00 H new ATOM 0 HG23 THR A 43 29.321 13.114 28.242 1.00 1.00 H new ATOM 641 N THR A 44 27.920 9.856 28.669 1.00 1.00 N ATOM 642 CA THR A 44 26.744 8.993 28.670 1.00 1.00 C ATOM 643 C THR A 44 25.741 9.448 29.726 1.00 1.00 C ATOM 644 O THR A 44 24.607 8.971 29.761 1.00 1.00 O ATOM 645 CB THR A 44 27.155 7.548 28.954 1.00 1.00 C ATOM 646 OG1 THR A 44 28.559 7.415 28.785 1.00 1.00 O ATOM 647 CG2 THR A 44 26.430 6.609 27.989 1.00 1.00 C ATOM 0 H THR A 44 28.023 10.432 27.833 1.00 1.00 H new ATOM 0 HA THR A 44 26.276 9.055 27.687 1.00 1.00 H new ATOM 0 HB THR A 44 26.886 7.288 29.978 1.00 1.00 H new ATOM 0 HG1 THR A 44 29.005 7.532 29.650 1.00 1.00 H new ATOM 0 HG21 THR A 44 26.724 5.580 28.193 1.00 1.00 H new ATOM 0 HG22 THR A 44 25.353 6.712 28.122 1.00 1.00 H new ATOM 0 HG23 THR A 44 26.695 6.866 26.963 1.00 1.00 H new ATOM 655 N GLY A 45 26.167 10.368 30.584 1.00 1.00 N ATOM 656 CA GLY A 45 25.299 10.874 31.639 1.00 1.00 C ATOM 657 C GLY A 45 26.045 10.952 32.967 1.00 1.00 C ATOM 658 O GLY A 45 25.464 10.740 34.031 1.00 1.00 O ATOM 0 H GLY A 45 27.102 10.776 30.570 1.00 1.00 H new ATOM 0 HA2 GLY A 45 24.928 11.862 31.367 1.00 1.00 H new ATOM 0 HA3 GLY A 45 24.430 10.224 31.743 1.00 1.00 H new ATOM 662 N ASN A 46 27.339 11.254 32.895 1.00 1.00 N ATOM 663 CA ASN A 46 28.158 11.354 34.096 1.00 1.00 C ATOM 664 C ASN A 46 29.068 12.576 34.024 1.00 1.00 C ATOM 665 O ASN A 46 30.221 12.479 33.604 1.00 1.00 O ATOM 666 CB ASN A 46 29.007 10.091 34.254 1.00 1.00 C ATOM 667 CG ASN A 46 28.106 8.882 34.479 1.00 1.00 C ATOM 668 OD1 ASN A 46 27.962 8.415 35.610 1.00 1.00 O ATOM 669 ND2 ASN A 46 27.486 8.345 33.465 1.00 1.00 N ATOM 0 H ASN A 46 27.838 11.432 32.024 1.00 1.00 H new ATOM 0 HA ASN A 46 27.497 11.458 34.957 1.00 1.00 H new ATOM 0 HB2 ASN A 46 29.617 9.939 33.364 1.00 1.00 H new ATOM 0 HB3 ASN A 46 29.692 10.206 35.094 1.00 1.00 H new ATOM 0 HD21 ASN A 46 26.880 7.537 33.607 1.00 1.00 H new ATOM 0 HD22 ASN A 46 27.607 8.733 32.530 1.00 1.00 H new ATOM 683 N LEU A 48 27.134 16.001 34.231 1.00 1.00 N ATOM 684 CA LEU A 48 26.171 17.092 34.335 1.00 1.00 C ATOM 685 C LEU A 48 24.847 16.584 34.897 1.00 1.00 C ATOM 686 O LEU A 48 24.028 17.365 35.382 1.00 1.00 O ATOM 687 CB LEU A 48 25.937 17.716 32.958 1.00 1.00 C ATOM 688 CG LEU A 48 26.462 19.152 32.952 1.00 1.00 C ATOM 689 CD1 LEU A 48 26.384 19.718 31.533 1.00 1.00 C ATOM 690 CD2 LEU A 48 25.610 20.010 33.889 1.00 1.00 C ATOM 0 HA LEU A 48 26.575 17.846 35.011 1.00 1.00 H new ATOM 0 HB2 LEU A 48 26.443 17.130 32.191 1.00 1.00 H new ATOM 0 HB3 LEU A 48 24.874 17.705 32.718 1.00 1.00 H new ATOM 0 HG LEU A 48 27.498 19.161 33.291 1.00 1.00 H new ATOM 0 HD11 LEU A 48 26.758 20.742 31.529 1.00 1.00 H new ATOM 0 HD12 LEU A 48 26.990 19.107 30.864 1.00 1.00 H new ATOM 0 HD13 LEU A 48 25.348 19.709 31.194 1.00 1.00 H new ATOM 0 HD21 LEU A 48 25.984 21.034 33.885 1.00 1.00 H new ATOM 0 HD22 LEU A 48 24.574 20.001 33.550 1.00 1.00 H new ATOM 0 HD23 LEU A 48 25.664 19.608 34.901 1.00 1.00 H new ATOM 702 N VAL A 49 24.644 15.273 34.829 1.00 1.00 N ATOM 703 CA VAL A 49 23.414 14.672 35.334 1.00 1.00 C ATOM 704 C VAL A 49 23.496 14.476 36.845 1.00 1.00 C ATOM 705 O VAL A 49 22.473 14.405 37.527 1.00 1.00 O ATOM 706 CB VAL A 49 23.174 13.324 34.655 1.00 1.00 C ATOM 707 CG1 VAL A 49 21.726 12.889 34.880 1.00 1.00 C ATOM 708 CG2 VAL A 49 23.438 13.457 33.153 1.00 1.00 C ATOM 0 H VAL A 49 25.310 14.610 34.432 1.00 1.00 H new ATOM 0 HA VAL A 49 22.585 15.343 35.110 1.00 1.00 H new ATOM 0 HB VAL A 49 23.847 12.579 35.079 1.00 1.00 H new ATOM 0 HG11 VAL A 49 21.555 11.928 34.396 1.00 1.00 H new ATOM 0 HG12 VAL A 49 21.536 12.795 35.949 1.00 1.00 H new ATOM 0 HG13 VAL A 49 21.052 13.634 34.456 1.00 1.00 H new ATOM 0 HG21 VAL A 49 23.267 12.496 32.667 1.00 1.00 H new ATOM 0 HG22 VAL A 49 22.765 14.202 32.730 1.00 1.00 H new ATOM 0 HG23 VAL A 49 24.470 13.767 32.991 1.00 1.00 H new ATOM 718 N LEU A 50 24.717 14.387 37.360 1.00 1.00 N ATOM 719 CA LEU A 50 24.920 14.197 38.792 1.00 1.00 C ATOM 720 C LEU A 50 25.211 15.529 39.474 1.00 1.00 C ATOM 721 O LEU A 50 25.518 15.575 40.665 1.00 1.00 O ATOM 722 CB LEU A 50 26.082 13.230 39.038 1.00 1.00 C ATOM 723 CG LEU A 50 27.154 13.419 37.960 1.00 1.00 C ATOM 724 CD1 LEU A 50 27.610 14.879 37.939 1.00 1.00 C ATOM 725 CD2 LEU A 50 28.350 12.518 38.273 1.00 1.00 C ATOM 0 H LEU A 50 25.576 14.443 36.812 1.00 1.00 H new ATOM 0 HA LEU A 50 24.007 13.777 39.213 1.00 1.00 H new ATOM 0 HB2 LEU A 50 26.511 13.406 40.025 1.00 1.00 H new ATOM 0 HB3 LEU A 50 25.720 12.202 39.027 1.00 1.00 H new ATOM 0 HG LEU A 50 26.740 13.156 36.987 1.00 1.00 H new ATOM 0 HD11 LEU A 50 28.373 15.011 37.171 1.00 1.00 H new ATOM 0 HD12 LEU A 50 26.759 15.523 37.719 1.00 1.00 H new ATOM 0 HD13 LEU A 50 28.024 15.145 38.912 1.00 1.00 H new ATOM 0 HD21 LEU A 50 29.115 12.650 37.508 1.00 1.00 H new ATOM 0 HD22 LEU A 50 28.761 12.784 39.247 1.00 1.00 H new ATOM 0 HD23 LEU A 50 28.027 11.477 38.288 1.00 1.00 H new ATOM 737 N TRP A 51 25.115 16.613 38.710 1.00 1.00 N ATOM 738 CA TRP A 51 25.370 17.943 39.252 1.00 1.00 C ATOM 739 C TRP A 51 24.073 18.581 39.739 1.00 1.00 C ATOM 740 O TRP A 51 24.077 19.372 40.684 1.00 1.00 O ATOM 741 CB TRP A 51 26.005 18.830 38.180 1.00 1.00 C ATOM 742 CG TRP A 51 25.182 20.064 38.002 1.00 1.00 C ATOM 743 CD1 TRP A 51 24.028 20.134 37.298 1.00 1.00 C ATOM 744 CD2 TRP A 51 25.426 21.404 38.521 1.00 1.00 C ATOM 745 NE1 TRP A 51 23.549 21.431 37.352 1.00 1.00 N ATOM 746 CE2 TRP A 51 24.376 22.251 38.094 1.00 1.00 C ATOM 747 CE3 TRP A 51 26.448 21.961 39.311 1.00 1.00 C ATOM 748 CZ2 TRP A 51 24.340 23.603 38.440 1.00 1.00 C ATOM 749 CZ3 TRP A 51 26.415 23.321 39.662 1.00 1.00 C ATOM 750 CH2 TRP A 51 25.363 24.140 39.227 1.00 1.00 C ATOM 0 H TRP A 51 24.864 16.597 37.721 1.00 1.00 H new ATOM 0 HA TRP A 51 26.053 17.846 40.096 1.00 1.00 H new ATOM 0 HB2 TRP A 51 27.022 19.097 38.469 1.00 1.00 H new ATOM 0 HB3 TRP A 51 26.074 18.287 37.237 1.00 1.00 H new ATOM 0 HD1 TRP A 51 23.558 19.312 36.779 1.00 1.00 H new ATOM 0 HE1 TRP A 51 22.690 21.743 36.899 1.00 1.00 H new ATOM 0 HE3 TRP A 51 27.263 21.339 39.650 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 23.528 24.229 38.102 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 27.204 23.738 40.270 1.00 1.00 H new ATOM 0 HH2 TRP A 51 25.343 25.185 39.500 1.00 1.00 H new ATOM 761 N THR A 52 22.967 18.233 39.091 1.00 1.00 N ATOM 762 CA THR A 52 21.669 18.779 39.468 1.00 1.00 C ATOM 763 C THR A 52 21.076 17.995 40.635 1.00 1.00 C ATOM 764 O THR A 52 20.322 18.540 41.441 1.00 1.00 O ATOM 765 CB THR A 52 20.712 18.721 38.275 1.00 1.00 C ATOM 766 OG1 THR A 52 20.966 19.822 37.413 1.00 1.00 O ATOM 767 CG2 THR A 52 19.267 18.784 38.773 1.00 1.00 C ATOM 0 H THR A 52 22.943 17.580 38.308 1.00 1.00 H new ATOM 0 HA THR A 52 21.807 19.816 39.774 1.00 1.00 H new ATOM 0 HB THR A 52 20.865 17.789 37.731 1.00 1.00 H new ATOM 0 HG1 THR A 52 21.924 20.027 37.418 1.00 1.00 H new ATOM 0 HG21 THR A 52 18.587 18.743 37.922 1.00 1.00 H new ATOM 0 HG22 THR A 52 19.073 17.939 39.434 1.00 1.00 H new ATOM 0 HG23 THR A 52 19.110 19.715 39.318 1.00 1.00 H new ATOM 775 N VAL A 53 21.424 16.715 40.719 1.00 1.00 N ATOM 776 CA VAL A 53 20.921 15.866 41.793 1.00 1.00 C ATOM 777 C VAL A 53 21.346 16.412 43.152 1.00 1.00 C ATOM 778 O VAL A 53 20.546 16.475 44.085 1.00 1.00 O ATOM 779 CB VAL A 53 21.452 14.442 41.624 1.00 1.00 C ATOM 780 CG1 VAL A 53 21.139 13.628 42.880 1.00 1.00 C ATOM 781 CG2 VAL A 53 20.779 13.788 40.414 1.00 1.00 C ATOM 0 H VAL A 53 22.047 16.246 40.062 1.00 1.00 H new ATOM 0 HA VAL A 53 19.832 15.856 41.743 1.00 1.00 H new ATOM 0 HB VAL A 53 22.531 14.473 41.470 1.00 1.00 H new ATOM 0 HG11 VAL A 53 21.518 12.613 42.759 1.00 1.00 H new ATOM 0 HG12 VAL A 53 21.616 14.093 43.743 1.00 1.00 H new ATOM 0 HG13 VAL A 53 20.060 13.597 43.034 1.00 1.00 H new ATOM 0 HG21 VAL A 53 21.157 12.773 40.292 1.00 1.00 H new ATOM 0 HG22 VAL A 53 19.701 13.758 40.570 1.00 1.00 H new ATOM 0 HG23 VAL A 53 21.000 14.367 39.518 1.00 1.00 H new ATOM 791 N PHE A 54 22.612 16.805 43.256 1.00 1.00 N ATOM 792 CA PHE A 54 23.133 17.344 44.507 1.00 1.00 C ATOM 793 C PHE A 54 22.543 18.723 44.784 1.00 1.00 C ATOM 794 O PHE A 54 22.554 19.198 45.920 1.00 1.00 O ATOM 795 CB PHE A 54 24.658 17.445 44.437 1.00 1.00 C ATOM 796 CG PHE A 54 25.096 18.806 44.923 1.00 1.00 C ATOM 797 CD1 PHE A 54 25.150 19.075 46.296 1.00 1.00 C ATOM 798 CD2 PHE A 54 25.449 19.798 44.001 1.00 1.00 C ATOM 799 CE1 PHE A 54 25.556 20.336 46.746 1.00 1.00 C ATOM 800 CE2 PHE A 54 25.855 21.060 44.451 1.00 1.00 C ATOM 801 CZ PHE A 54 25.909 21.328 45.824 1.00 1.00 C ATOM 0 H PHE A 54 23.291 16.761 42.496 1.00 1.00 H new ATOM 0 HA PHE A 54 22.850 16.671 45.316 1.00 1.00 H new ATOM 0 HB2 PHE A 54 25.113 16.665 45.048 1.00 1.00 H new ATOM 0 HB3 PHE A 54 24.997 17.286 43.413 1.00 1.00 H new ATOM 0 HD1 PHE A 54 24.878 18.309 47.008 1.00 1.00 H new ATOM 0 HD2 PHE A 54 25.408 19.590 42.942 1.00 1.00 H new ATOM 0 HE1 PHE A 54 25.597 20.544 47.805 1.00 1.00 H new ATOM 0 HE2 PHE A 54 26.126 21.826 43.740 1.00 1.00 H new ATOM 0 HZ PHE A 54 26.223 22.301 46.172 1.00 1.00 H new ATOM 811 N ARG A 55 22.027 19.362 43.738 1.00 1.00 N ATOM 812 CA ARG A 55 21.434 20.686 43.881 1.00 1.00 C ATOM 813 C ARG A 55 20.000 20.579 44.388 1.00 1.00 C ATOM 814 O ARG A 55 19.660 21.131 45.435 1.00 1.00 O ATOM 815 CB ARG A 55 21.448 21.412 42.533 1.00 1.00 C ATOM 816 CG ARG A 55 22.890 21.745 42.147 1.00 1.00 C ATOM 817 CD ARG A 55 23.171 23.218 42.445 1.00 1.00 C ATOM 818 NE ARG A 55 22.637 23.580 43.753 1.00 1.00 N ATOM 819 CZ ARG A 55 23.081 24.650 44.404 1.00 1.00 C ATOM 820 NH1 ARG A 55 24.009 25.398 43.875 1.00 1.00 N ATOM 821 NH2 ARG A 55 22.585 24.953 45.573 1.00 1.00 N ATOM 0 H ARG A 55 22.008 18.987 42.789 1.00 1.00 H new ATOM 0 HA ARG A 55 22.022 21.251 44.605 1.00 1.00 H new ATOM 0 HB2 ARG A 55 20.990 20.787 41.766 1.00 1.00 H new ATOM 0 HB3 ARG A 55 20.857 22.326 42.594 1.00 1.00 H new ATOM 0 HG2 ARG A 55 23.582 21.112 42.703 1.00 1.00 H new ATOM 0 HG3 ARG A 55 23.051 21.540 41.089 1.00 1.00 H new ATOM 0 HD2 ARG A 55 24.245 23.403 42.419 1.00 1.00 H new ATOM 0 HD3 ARG A 55 22.721 23.844 41.675 1.00 1.00 H new ATOM 0 HE ARG A 55 21.910 23.002 44.175 1.00 1.00 H new ATOM 0 HH11 ARG A 55 24.395 25.162 42.961 1.00 1.00 H new ATOM 0 HH12 ARG A 55 24.349 26.219 44.375 1.00 1.00 H new ATOM 0 HH21 ARG A 55 21.858 24.369 45.985 1.00 1.00 H new ATOM 0 HH22 ARG A 55 22.925 25.774 46.074 1.00 1.00 H new ATOM 835 N LYS A 56 19.164 19.867 43.641 1.00 1.00 N ATOM 836 CA LYS A 56 17.768 19.695 44.026 1.00 1.00 C ATOM 837 C LYS A 56 17.665 19.227 45.474 1.00 1.00 C ATOM 838 O LYS A 56 16.943 19.817 46.278 1.00 1.00 O ATOM 839 CB LYS A 56 17.095 18.673 43.108 1.00 1.00 C ATOM 840 CG LYS A 56 17.329 19.066 41.648 1.00 1.00 C ATOM 841 CD LYS A 56 15.983 19.215 40.936 1.00 1.00 C ATOM 842 CE LYS A 56 16.217 19.457 39.445 1.00 1.00 C ATOM 843 NZ LYS A 56 14.945 19.899 38.807 1.00 1.00 N ATOM 0 H LYS A 56 19.426 19.402 42.771 1.00 1.00 H new ATOM 0 HA LYS A 56 17.263 20.656 43.930 1.00 1.00 H new ATOM 0 HB2 LYS A 56 17.498 17.678 43.297 1.00 1.00 H new ATOM 0 HB3 LYS A 56 16.026 18.629 43.317 1.00 1.00 H new ATOM 0 HG2 LYS A 56 17.885 20.002 41.597 1.00 1.00 H new ATOM 0 HG3 LYS A 56 17.934 18.309 41.149 1.00 1.00 H new ATOM 0 HD2 LYS A 56 15.383 18.317 41.079 1.00 1.00 H new ATOM 0 HD3 LYS A 56 15.422 20.045 41.366 1.00 1.00 H new ATOM 0 HE2 LYS A 56 16.988 20.214 39.305 1.00 1.00 H new ATOM 0 HE3 LYS A 56 16.577 18.544 38.970 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 15.104 20.064 37.793 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 14.221 19.162 38.929 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 14.620 20.780 39.254 1.00 1.00 H new ATOM 857 N LYS A 57 18.392 18.162 45.799 1.00 1.00 N ATOM 858 CA LYS A 57 18.374 17.623 47.154 1.00 1.00 C ATOM 859 C LYS A 57 19.117 18.551 48.110 1.00 1.00 C ATOM 860 O LYS A 57 20.087 18.149 48.753 1.00 1.00 O ATOM 861 CB LYS A 57 19.026 16.238 47.174 1.00 1.00 C ATOM 862 CG LYS A 57 18.028 15.197 46.664 1.00 1.00 C ATOM 863 CD LYS A 57 17.499 15.625 45.293 1.00 1.00 C ATOM 864 CE LYS A 57 16.846 14.427 44.601 1.00 1.00 C ATOM 865 NZ LYS A 57 15.839 13.815 45.513 1.00 1.00 N ATOM 0 H LYS A 57 18.996 17.659 45.149 1.00 1.00 H new ATOM 0 HA LYS A 57 17.337 17.541 47.478 1.00 1.00 H new ATOM 0 HB2 LYS A 57 19.920 16.236 46.551 1.00 1.00 H new ATOM 0 HB3 LYS A 57 19.343 15.988 48.187 1.00 1.00 H new ATOM 0 HG2 LYS A 57 18.509 14.222 46.592 1.00 1.00 H new ATOM 0 HG3 LYS A 57 17.202 15.094 47.368 1.00 1.00 H new ATOM 0 HD2 LYS A 57 16.775 16.432 45.406 1.00 1.00 H new ATOM 0 HD3 LYS A 57 18.314 16.012 44.681 1.00 1.00 H new ATOM 0 HE2 LYS A 57 16.368 14.745 43.675 1.00 1.00 H new ATOM 0 HE3 LYS A 57 17.604 13.691 44.332 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 15.191 13.216 44.963 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 16.324 13.236 46.227 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 15.297 14.566 45.986 1.00 1.00 H new ATOM 879 N GLY A 58 18.656 19.794 48.199 1.00 1.00 N ATOM 880 CA GLY A 58 19.285 20.771 49.079 1.00 1.00 C ATOM 881 C GLY A 58 18.952 20.482 50.539 1.00 1.00 C ATOM 882 O GLY A 58 18.791 21.400 51.342 1.00 1.00 O ATOM 0 H GLY A 58 17.854 20.147 47.676 1.00 1.00 H new ATOM 0 HA2 GLY A 58 20.366 20.751 48.937 1.00 1.00 H new ATOM 0 HA3 GLY A 58 18.947 21.774 48.816 1.00 1.00 H new