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 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 105:sc= 0.0188 USER MOD Single : A 44 THR OG1 : rot -49:sc= -6.06! USER MOD Single : A 46 ASN :FLIP amide:sc= -2.73 F(o=-5.1!,f=-2.7) USER MOD Single : A 52 THR OG1 : rot 20:sc= 0.859 USER MOD Single : A 56 LYS NZ :NH3+ 176:sc= -1.08 (180deg=-1.33) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 398 N ALA A 29 42.120 -1.762 14.666 1.00 1.00 N ATOM 399 CA ALA A 29 40.879 -2.177 15.311 1.00 1.00 C ATOM 400 C ALA A 29 41.159 -2.714 16.710 1.00 1.00 C ATOM 401 O ALA A 29 40.521 -3.669 17.157 1.00 1.00 O ATOM 402 CB ALA A 29 40.194 -3.258 14.475 1.00 1.00 C ATOM 0 HA ALA A 29 40.223 -1.310 15.391 1.00 1.00 H new ATOM 0 HB1 ALA A 29 39.268 -3.563 14.963 1.00 1.00 H new ATOM 0 HB2 ALA A 29 39.969 -2.864 13.484 1.00 1.00 H new ATOM 0 HB3 ALA A 29 40.855 -4.119 14.381 1.00 1.00 H new ATOM 408 N LEU A 30 42.114 -2.093 17.397 1.00 1.00 N ATOM 409 CA LEU A 30 42.475 -2.512 18.747 1.00 1.00 C ATOM 410 C LEU A 30 42.460 -1.319 19.698 1.00 1.00 C ATOM 411 O LEU A 30 42.225 -1.472 20.897 1.00 1.00 O ATOM 412 CB LEU A 30 43.869 -3.142 18.743 1.00 1.00 C ATOM 413 CG LEU A 30 43.762 -4.615 18.348 1.00 1.00 C ATOM 414 CD1 LEU A 30 45.044 -5.047 17.633 1.00 1.00 C ATOM 415 CD2 LEU A 30 43.568 -5.466 19.605 1.00 1.00 C ATOM 0 H LEU A 30 42.650 -1.301 17.042 1.00 1.00 H new ATOM 0 HA LEU A 30 41.745 -3.246 19.087 1.00 1.00 H new ATOM 0 HB2 LEU A 30 44.517 -2.613 18.044 1.00 1.00 H new ATOM 0 HB3 LEU A 30 44.324 -3.051 19.730 1.00 1.00 H new ATOM 0 HG LEU A 30 42.911 -4.751 17.681 1.00 1.00 H new ATOM 0 HD11 LEU A 30 44.967 -6.097 17.352 1.00 1.00 H new ATOM 0 HD12 LEU A 30 45.183 -4.441 16.738 1.00 1.00 H new ATOM 0 HD13 LEU A 30 45.896 -4.911 18.299 1.00 1.00 H new ATOM 0 HD21 LEU A 30 43.492 -6.517 19.325 1.00 1.00 H new ATOM 0 HD22 LEU A 30 44.419 -5.329 20.272 1.00 1.00 H new ATOM 0 HD23 LEU A 30 42.655 -5.159 20.115 1.00 1.00 H new ATOM 427 N ILE A 31 42.711 -0.134 19.155 1.00 1.00 N ATOM 428 CA ILE A 31 42.724 1.079 19.965 1.00 1.00 C ATOM 429 C ILE A 31 41.313 1.655 20.146 1.00 1.00 C ATOM 430 O ILE A 31 41.012 2.225 21.195 1.00 1.00 O ATOM 431 CB ILE A 31 43.646 2.129 19.329 1.00 1.00 C ATOM 432 CG1 ILE A 31 45.094 1.862 19.763 1.00 1.00 C ATOM 433 CG2 ILE A 31 43.224 3.535 19.770 1.00 1.00 C ATOM 434 CD1 ILE A 31 45.393 2.581 21.083 1.00 1.00 C ATOM 0 H ILE A 31 42.907 0.013 18.165 1.00 1.00 H new ATOM 0 HA ILE A 31 43.104 0.815 20.952 1.00 1.00 H new ATOM 0 HB ILE A 31 43.572 2.063 18.244 1.00 1.00 H new ATOM 0 HG12 ILE A 31 45.254 0.790 19.880 1.00 1.00 H new ATOM 0 HG13 ILE A 31 45.782 2.205 18.990 1.00 1.00 H new ATOM 0 HG21 ILE A 31 43.884 4.273 19.314 1.00 1.00 H new ATOM 0 HG22 ILE A 31 42.197 3.722 19.455 1.00 1.00 H new ATOM 0 HG23 ILE A 31 43.290 3.611 20.855 1.00 1.00 H new ATOM 0 HD11 ILE A 31 46.423 2.383 21.380 1.00 1.00 H new ATOM 0 HD12 ILE A 31 45.252 3.654 20.953 1.00 1.00 H new ATOM 0 HD13 ILE A 31 44.717 2.218 21.857 1.00 1.00 H new ATOM 446 N PRO A 32 40.441 1.529 19.168 1.00 1.00 N ATOM 447 CA PRO A 32 39.051 2.067 19.273 1.00 1.00 C ATOM 448 C PRO A 32 38.307 1.495 20.477 1.00 1.00 C ATOM 449 O PRO A 32 37.442 2.152 21.054 1.00 1.00 O ATOM 450 CB PRO A 32 38.379 1.639 17.964 1.00 1.00 C ATOM 451 CG PRO A 32 39.495 1.351 17.016 1.00 1.00 C ATOM 452 CD PRO A 32 40.667 0.873 17.868 1.00 1.00 C ATOM 0 HA PRO A 32 39.046 3.147 19.418 1.00 1.00 H new ATOM 0 HB2 PRO A 32 37.755 0.758 18.114 1.00 1.00 H new ATOM 0 HB3 PRO A 32 37.732 2.427 17.580 1.00 1.00 H new ATOM 0 HG2 PRO A 32 39.204 0.589 16.293 1.00 1.00 H new ATOM 0 HG3 PRO A 32 39.764 2.243 16.450 1.00 1.00 H new ATOM 0 HD2 PRO A 32 40.677 -0.213 17.963 1.00 1.00 H new ATOM 0 HD3 PRO A 32 41.623 1.163 17.433 1.00 1.00 H new ATOM 460 N ALA A 33 38.653 0.266 20.850 1.00 1.00 N ATOM 461 CA ALA A 33 38.012 -0.384 21.986 1.00 1.00 C ATOM 462 C ALA A 33 38.356 0.344 23.282 1.00 1.00 C ATOM 463 O ALA A 33 37.518 0.470 24.176 1.00 1.00 O ATOM 464 CB ALA A 33 38.469 -1.841 22.081 1.00 1.00 C ATOM 0 H ALA A 33 39.368 -0.295 20.386 1.00 1.00 H new ATOM 0 HA ALA A 33 36.933 -0.351 21.838 1.00 1.00 H new ATOM 0 HB1 ALA A 33 37.985 -2.319 22.933 1.00 1.00 H new ATOM 0 HB2 ALA A 33 38.197 -2.368 21.166 1.00 1.00 H new ATOM 0 HB3 ALA A 33 39.551 -1.875 22.212 1.00 1.00 H new ATOM 470 N ILE A 34 39.591 0.824 23.375 1.00 1.00 N ATOM 471 CA ILE A 34 40.035 1.540 24.566 1.00 1.00 C ATOM 472 C ILE A 34 39.649 3.013 24.479 1.00 1.00 C ATOM 473 O ILE A 34 39.849 3.776 25.424 1.00 1.00 O ATOM 474 CB ILE A 34 41.552 1.416 24.715 1.00 1.00 C ATOM 475 CG1 ILE A 34 41.916 -0.039 25.020 1.00 1.00 C ATOM 476 CG2 ILE A 34 42.028 2.310 25.861 1.00 1.00 C ATOM 477 CD1 ILE A 34 43.209 -0.407 24.289 1.00 1.00 C ATOM 0 H ILE A 34 40.298 0.732 22.646 1.00 1.00 H new ATOM 0 HA ILE A 34 39.548 1.099 25.436 1.00 1.00 H new ATOM 0 HB ILE A 34 42.034 1.726 23.788 1.00 1.00 H new ATOM 0 HG12 ILE A 34 42.042 -0.176 26.094 1.00 1.00 H new ATOM 0 HG13 ILE A 34 41.108 -0.700 24.707 1.00 1.00 H new ATOM 0 HG21 ILE A 34 43.109 2.221 25.967 1.00 1.00 H new ATOM 0 HG22 ILE A 34 41.768 3.347 25.646 1.00 1.00 H new ATOM 0 HG23 ILE A 34 41.546 2.000 26.788 1.00 1.00 H new ATOM 0 HD11 ILE A 34 43.468 -1.443 24.507 1.00 1.00 H new ATOM 0 HD12 ILE A 34 43.067 -0.286 23.215 1.00 1.00 H new ATOM 0 HD13 ILE A 34 44.015 0.246 24.624 1.00 1.00 H new ATOM 489 N TYR A 35 39.094 3.406 23.336 1.00 1.00 N ATOM 490 CA TYR A 35 38.682 4.791 23.134 1.00 1.00 C ATOM 491 C TYR A 35 37.254 5.002 23.626 1.00 1.00 C ATOM 492 O TYR A 35 37.000 5.856 24.475 1.00 1.00 O ATOM 493 CB TYR A 35 38.773 5.150 21.650 1.00 1.00 C ATOM 494 CG TYR A 35 39.071 6.622 21.504 1.00 1.00 C ATOM 495 CD1 TYR A 35 40.396 7.073 21.506 1.00 1.00 C ATOM 496 CD2 TYR A 35 38.021 7.539 21.366 1.00 1.00 C ATOM 497 CE1 TYR A 35 40.673 8.438 21.370 1.00 1.00 C ATOM 498 CE2 TYR A 35 38.297 8.904 21.229 1.00 1.00 C ATOM 499 CZ TYR A 35 39.623 9.355 21.231 1.00 1.00 C ATOM 500 OH TYR A 35 39.895 10.700 21.096 1.00 1.00 O ATOM 0 H TYR A 35 38.920 2.790 22.541 1.00 1.00 H new ATOM 0 HA TYR A 35 39.349 5.437 23.705 1.00 1.00 H new ATOM 0 HB2 TYR A 35 39.554 4.561 21.170 1.00 1.00 H new ATOM 0 HB3 TYR A 35 37.837 4.906 21.148 1.00 1.00 H new ATOM 0 HD1 TYR A 35 41.206 6.367 21.613 1.00 1.00 H new ATOM 0 HD2 TYR A 35 36.998 7.192 21.365 1.00 1.00 H new ATOM 0 HE1 TYR A 35 41.696 8.784 21.372 1.00 1.00 H new ATOM 0 HE2 TYR A 35 37.487 9.610 21.122 1.00 1.00 H new ATOM 0 HH TYR A 35 39.055 11.197 21.009 1.00 1.00 H new ATOM 510 N MET A 36 36.326 4.220 23.086 1.00 1.00 N ATOM 511 CA MET A 36 34.925 4.332 23.478 1.00 1.00 C ATOM 512 C MET A 36 34.719 3.778 24.883 1.00 1.00 C ATOM 513 O MET A 36 33.586 3.610 25.335 1.00 1.00 O ATOM 514 CB MET A 36 34.042 3.571 22.489 1.00 1.00 C ATOM 515 CG MET A 36 34.145 4.224 21.109 1.00 1.00 C ATOM 516 SD MET A 36 32.503 4.773 20.579 1.00 1.00 S ATOM 517 CE MET A 36 32.958 6.473 20.159 1.00 1.00 C ATOM 0 H MET A 36 36.515 3.507 22.381 1.00 1.00 H new ATOM 0 HA MET A 36 34.647 5.386 23.471 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.354 2.528 22.434 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.007 3.577 22.830 1.00 1.00 H new ATOM 0 HG2 MET A 36 34.830 5.071 21.146 1.00 1.00 H new ATOM 0 HG3 MET A 36 34.554 3.515 20.389 1.00 1.00 H new ATOM 0 HE1 MET A 36 32.078 7.007 19.801 1.00 1.00 H new ATOM 0 HE2 MET A 36 33.352 6.973 21.044 1.00 1.00 H new ATOM 0 HE3 MET A 36 33.719 6.464 19.379 1.00 1.00 H new ATOM 527 N LEU A 37 35.822 3.507 25.570 1.00 1.00 N ATOM 528 CA LEU A 37 35.758 2.983 26.929 1.00 1.00 C ATOM 529 C LEU A 37 36.105 4.083 27.926 1.00 1.00 C ATOM 530 O LEU A 37 36.233 3.834 29.124 1.00 1.00 O ATOM 531 CB LEU A 37 36.737 1.815 27.090 1.00 1.00 C ATOM 532 CG LEU A 37 35.979 0.482 27.051 1.00 1.00 C ATOM 533 CD1 LEU A 37 35.099 0.343 28.299 1.00 1.00 C ATOM 534 CD2 LEU A 37 35.101 0.430 25.799 1.00 1.00 C ATOM 0 H LEU A 37 36.767 3.640 25.211 1.00 1.00 H new ATOM 0 HA LEU A 37 34.745 2.628 27.122 1.00 1.00 H new ATOM 0 HB2 LEU A 37 37.482 1.842 26.294 1.00 1.00 H new ATOM 0 HB3 LEU A 37 37.275 1.909 28.033 1.00 1.00 H new ATOM 0 HG LEU A 37 36.698 -0.337 27.028 1.00 1.00 H new ATOM 0 HD11 LEU A 37 34.564 -0.606 28.263 1.00 1.00 H new ATOM 0 HD12 LEU A 37 35.725 0.374 29.191 1.00 1.00 H new ATOM 0 HD13 LEU A 37 34.381 1.163 28.331 1.00 1.00 H new ATOM 0 HD21 LEU A 37 34.562 -0.517 25.771 1.00 1.00 H new ATOM 0 HD22 LEU A 37 34.387 1.253 25.821 1.00 1.00 H new ATOM 0 HD23 LEU A 37 35.728 0.517 24.911 1.00 1.00 H new ATOM 546 N VAL A 38 36.256 5.301 27.414 1.00 1.00 N ATOM 547 CA VAL A 38 36.592 6.439 28.259 1.00 1.00 C ATOM 548 C VAL A 38 35.753 7.656 27.880 1.00 1.00 C ATOM 549 O VAL A 38 35.581 8.575 28.681 1.00 1.00 O ATOM 550 CB VAL A 38 38.075 6.776 28.111 1.00 1.00 C ATOM 551 CG1 VAL A 38 38.473 7.813 29.163 1.00 1.00 C ATOM 552 CG2 VAL A 38 38.907 5.507 28.306 1.00 1.00 C ATOM 0 H VAL A 38 36.151 5.523 26.424 1.00 1.00 H new ATOM 0 HA VAL A 38 36.379 6.174 29.295 1.00 1.00 H new ATOM 0 HB VAL A 38 38.257 7.182 27.116 1.00 1.00 H new ATOM 0 HG11 VAL A 38 39.531 8.052 29.056 1.00 1.00 H new ATOM 0 HG12 VAL A 38 37.881 8.717 29.025 1.00 1.00 H new ATOM 0 HG13 VAL A 38 38.291 7.409 30.159 1.00 1.00 H new ATOM 0 HG21 VAL A 38 39.965 5.746 28.201 1.00 1.00 H new ATOM 0 HG22 VAL A 38 38.724 5.101 29.301 1.00 1.00 H new ATOM 0 HG23 VAL A 38 38.625 4.768 27.555 1.00 1.00 H new ATOM 562 N PHE A 39 35.233 7.659 26.656 1.00 1.00 N ATOM 563 CA PHE A 39 34.416 8.774 26.190 1.00 1.00 C ATOM 564 C PHE A 39 33.041 8.747 26.851 1.00 1.00 C ATOM 565 O PHE A 39 32.498 9.788 27.216 1.00 1.00 O ATOM 566 CB PHE A 39 34.262 8.713 24.669 1.00 1.00 C ATOM 567 CG PHE A 39 32.983 9.405 24.260 1.00 1.00 C ATOM 568 CD1 PHE A 39 32.692 10.683 24.751 1.00 1.00 C ATOM 569 CD2 PHE A 39 32.090 8.769 23.390 1.00 1.00 C ATOM 570 CE1 PHE A 39 31.507 11.326 24.371 1.00 1.00 C ATOM 571 CE2 PHE A 39 30.906 9.411 23.010 1.00 1.00 C ATOM 572 CZ PHE A 39 30.614 10.690 23.501 1.00 1.00 C ATOM 0 H PHE A 39 35.361 6.910 25.975 1.00 1.00 H new ATOM 0 HA PHE A 39 34.916 9.704 26.463 1.00 1.00 H new ATOM 0 HB2 PHE A 39 35.115 9.191 24.188 1.00 1.00 H new ATOM 0 HB3 PHE A 39 34.248 7.675 24.336 1.00 1.00 H new ATOM 0 HD1 PHE A 39 33.381 11.173 25.423 1.00 1.00 H new ATOM 0 HD2 PHE A 39 32.315 7.783 23.012 1.00 1.00 H new ATOM 0 HE1 PHE A 39 31.282 12.312 24.749 1.00 1.00 H new ATOM 0 HE2 PHE A 39 30.217 8.920 22.338 1.00 1.00 H new ATOM 0 HZ PHE A 39 29.700 11.185 23.208 1.00 1.00 H new ATOM 582 N LEU A 40 32.484 7.549 27.007 1.00 1.00 N ATOM 583 CA LEU A 40 31.173 7.407 27.632 1.00 1.00 C ATOM 584 C LEU A 40 31.313 7.342 29.149 1.00 1.00 C ATOM 585 O LEU A 40 30.627 8.059 29.877 1.00 1.00 O ATOM 586 CB LEU A 40 30.468 6.140 27.131 1.00 1.00 C ATOM 587 CG LEU A 40 31.474 5.214 26.441 1.00 1.00 C ATOM 588 CD1 LEU A 40 30.837 3.839 26.233 1.00 1.00 C ATOM 589 CD2 LEU A 40 31.872 5.798 25.082 1.00 1.00 C ATOM 0 H LEU A 40 32.914 6.672 26.713 1.00 1.00 H new ATOM 0 HA LEU A 40 30.575 8.277 27.361 1.00 1.00 H new ATOM 0 HB2 LEU A 40 29.999 5.621 27.967 1.00 1.00 H new ATOM 0 HB3 LEU A 40 29.673 6.408 26.435 1.00 1.00 H new ATOM 0 HG LEU A 40 32.362 5.119 27.066 1.00 1.00 H new ATOM 0 HD11 LEU A 40 31.551 3.178 25.742 1.00 1.00 H new ATOM 0 HD12 LEU A 40 30.557 3.418 27.199 1.00 1.00 H new ATOM 0 HD13 LEU A 40 29.948 3.940 25.610 1.00 1.00 H new ATOM 0 HD21 LEU A 40 32.588 5.135 24.596 1.00 1.00 H new ATOM 0 HD22 LEU A 40 30.986 5.897 24.455 1.00 1.00 H new ATOM 0 HD23 LEU A 40 32.326 6.778 25.226 1.00 1.00 H new ATOM 601 N LEU A 41 32.208 6.478 29.619 1.00 1.00 N ATOM 602 CA LEU A 41 32.430 6.330 31.053 1.00 1.00 C ATOM 603 C LEU A 41 32.577 7.696 31.712 1.00 1.00 C ATOM 604 O LEU A 41 31.909 7.994 32.703 1.00 1.00 O ATOM 605 CB LEU A 41 33.696 5.502 31.302 1.00 1.00 C ATOM 606 CG LEU A 41 33.320 4.060 31.665 1.00 1.00 C ATOM 607 CD1 LEU A 41 32.637 4.023 33.036 1.00 1.00 C ATOM 608 CD2 LEU A 41 32.369 3.499 30.605 1.00 1.00 C ATOM 0 H LEU A 41 32.786 5.875 29.034 1.00 1.00 H new ATOM 0 HA LEU A 41 31.570 5.819 31.486 1.00 1.00 H new ATOM 0 HB2 LEU A 41 34.325 5.509 30.412 1.00 1.00 H new ATOM 0 HB3 LEU A 41 34.279 5.948 32.108 1.00 1.00 H new ATOM 0 HG LEU A 41 34.226 3.455 31.703 1.00 1.00 H new ATOM 0 HD11 LEU A 41 32.374 2.995 33.284 1.00 1.00 H new ATOM 0 HD12 LEU A 41 33.317 4.416 33.792 1.00 1.00 H new ATOM 0 HD13 LEU A 41 31.733 4.632 33.009 1.00 1.00 H new ATOM 0 HD21 LEU A 41 32.101 2.474 30.862 1.00 1.00 H new ATOM 0 HD22 LEU A 41 31.467 4.110 30.565 1.00 1.00 H new ATOM 0 HD23 LEU A 41 32.860 3.512 29.632 1.00 1.00 H new ATOM 620 N GLY A 42 33.454 8.525 31.154 1.00 1.00 N ATOM 621 CA GLY A 42 33.678 9.860 31.695 1.00 1.00 C ATOM 622 C GLY A 42 32.495 10.773 31.395 1.00 1.00 C ATOM 623 O GLY A 42 32.433 11.905 31.876 1.00 1.00 O ATOM 0 H GLY A 42 34.017 8.298 30.334 1.00 1.00 H new ATOM 0 HA2 GLY A 42 33.832 9.799 32.772 1.00 1.00 H new ATOM 0 HA3 GLY A 42 34.587 10.283 31.267 1.00 1.00 H new ATOM 627 N THR A 43 31.557 10.273 30.597 1.00 1.00 N ATOM 628 CA THR A 43 30.378 11.053 30.238 1.00 1.00 C ATOM 629 C THR A 43 29.128 10.178 30.264 1.00 1.00 C ATOM 630 O THR A 43 28.807 9.569 31.284 1.00 1.00 O ATOM 631 CB THR A 43 30.555 11.655 28.843 1.00 1.00 C ATOM 632 OG1 THR A 43 31.780 12.371 28.790 1.00 1.00 O ATOM 633 CG2 THR A 43 29.393 12.603 28.542 1.00 1.00 C ATOM 0 H THR A 43 31.589 9.339 30.189 1.00 1.00 H new ATOM 0 HA THR A 43 30.260 11.855 30.966 1.00 1.00 H new ATOM 0 HB THR A 43 30.569 10.856 28.102 1.00 1.00 H new ATOM 0 HG1 THR A 43 32.439 11.854 28.281 1.00 1.00 H new ATOM 0 HG21 THR A 43 29.521 13.031 27.548 1.00 1.00 H new ATOM 0 HG22 THR A 43 28.454 12.051 28.582 1.00 1.00 H new ATOM 0 HG23 THR A 43 29.375 13.403 29.282 1.00 1.00 H new ATOM 641 N THR A 44 28.428 10.123 29.134 1.00 1.00 N ATOM 642 CA THR A 44 27.212 9.322 29.036 1.00 1.00 C ATOM 643 C THR A 44 26.173 9.797 30.045 1.00 1.00 C ATOM 644 O THR A 44 25.199 10.458 29.684 1.00 1.00 O ATOM 645 CB THR A 44 27.534 7.846 29.288 1.00 1.00 C ATOM 646 OG1 THR A 44 28.671 7.474 28.522 1.00 1.00 O ATOM 647 CG2 THR A 44 26.338 6.985 28.880 1.00 1.00 C ATOM 0 H THR A 44 28.680 10.620 28.279 1.00 1.00 H new ATOM 0 HA THR A 44 26.805 9.438 28.031 1.00 1.00 H new ATOM 0 HB THR A 44 27.743 7.695 30.347 1.00 1.00 H new ATOM 0 HG1 THR A 44 28.552 7.769 27.595 1.00 1.00 H new ATOM 0 HG21 THR A 44 26.568 5.935 29.060 1.00 1.00 H new ATOM 0 HG22 THR A 44 25.466 7.271 29.468 1.00 1.00 H new ATOM 0 HG23 THR A 44 26.127 7.134 27.821 1.00 1.00 H new ATOM 655 N GLY A 45 26.389 9.459 31.311 1.00 1.00 N ATOM 656 CA GLY A 45 25.469 9.856 32.368 1.00 1.00 C ATOM 657 C GLY A 45 26.218 10.088 33.674 1.00 1.00 C ATOM 658 O GLY A 45 25.922 9.464 34.692 1.00 1.00 O ATOM 0 H GLY A 45 27.190 8.913 31.629 1.00 1.00 H new ATOM 0 HA2 GLY A 45 24.944 10.766 32.077 1.00 1.00 H new ATOM 0 HA3 GLY A 45 24.713 9.083 32.509 1.00 1.00 H new ATOM 662 N ASN A 46 27.193 10.989 33.632 1.00 1.00 N ATOM 663 CA ASN A 46 27.986 11.298 34.814 1.00 1.00 C ATOM 664 C ASN A 46 28.529 12.720 34.731 1.00 1.00 C ATOM 665 O ASN A 46 29.254 13.068 33.798 1.00 1.00 O ATOM 666 CB ASN A 46 29.144 10.304 34.936 1.00 1.00 C ATOM 667 CG ASN A 46 30.475 11.044 34.904 1.00 1.00 C ATOM 668 OD1 ASN A 46 30.994 11.383 33.757 1.00 1.00 O flip ATOM 669 ND2 ASN A 46 31.057 11.325 35.952 1.00 1.00 N flip ATOM 0 H ASN A 46 27.452 11.515 32.797 1.00 1.00 H new ATOM 0 HA ASN A 46 27.349 11.218 35.695 1.00 1.00 H new ATOM 0 HB2 ASN A 46 29.054 9.741 35.865 1.00 1.00 H new ATOM 0 HB3 ASN A 46 29.101 9.582 34.121 1.00 1.00 H new ATOM 0 HD21 ASN A 46 30.650 11.059 36.849 1.00 1.00 H new ATOM 0 HD22 ASN A 46 31.946 11.824 35.924 1.00 1.00 H new ATOM 683 N LEU A 48 27.294 15.071 33.714 1.00 1.00 N ATOM 684 CA LEU A 48 26.582 15.755 32.640 1.00 1.00 C ATOM 685 C LEU A 48 25.085 15.796 32.937 1.00 1.00 C ATOM 686 O LEU A 48 24.431 16.819 32.733 1.00 1.00 O ATOM 687 CB LEU A 48 26.827 15.032 31.311 1.00 1.00 C ATOM 688 CG LEU A 48 26.211 15.829 30.153 1.00 1.00 C ATOM 689 CD1 LEU A 48 26.914 17.184 30.010 1.00 1.00 C ATOM 690 CD2 LEU A 48 26.374 15.038 28.853 1.00 1.00 C ATOM 0 HA LEU A 48 26.954 16.777 32.569 1.00 1.00 H new ATOM 0 HB2 LEU A 48 27.898 14.908 31.148 1.00 1.00 H new ATOM 0 HB3 LEU A 48 26.392 14.033 31.346 1.00 1.00 H new ATOM 0 HG LEU A 48 25.154 15.996 30.359 1.00 1.00 H new ATOM 0 HD11 LEU A 48 26.468 17.740 29.185 1.00 1.00 H new ATOM 0 HD12 LEU A 48 26.801 17.752 30.934 1.00 1.00 H new ATOM 0 HD13 LEU A 48 27.973 17.025 29.809 1.00 1.00 H new ATOM 0 HD21 LEU A 48 25.938 15.601 28.028 1.00 1.00 H new ATOM 0 HD22 LEU A 48 27.434 14.872 28.659 1.00 1.00 H new ATOM 0 HD23 LEU A 48 25.867 14.078 28.945 1.00 1.00 H new ATOM 702 N VAL A 49 24.552 14.679 33.418 1.00 1.00 N ATOM 703 CA VAL A 49 23.131 14.599 33.739 1.00 1.00 C ATOM 704 C VAL A 49 22.723 15.750 34.653 1.00 1.00 C ATOM 705 O VAL A 49 21.584 16.214 34.611 1.00 1.00 O ATOM 706 CB VAL A 49 22.824 13.267 34.424 1.00 1.00 C ATOM 707 CG1 VAL A 49 21.429 13.324 35.051 1.00 1.00 C ATOM 708 CG2 VAL A 49 22.871 12.140 33.391 1.00 1.00 C ATOM 0 H VAL A 49 25.077 13.822 33.593 1.00 1.00 H new ATOM 0 HA VAL A 49 22.564 14.668 32.811 1.00 1.00 H new ATOM 0 HB VAL A 49 23.565 13.080 35.201 1.00 1.00 H new ATOM 0 HG11 VAL A 49 21.210 12.374 35.539 1.00 1.00 H new ATOM 0 HG12 VAL A 49 21.394 14.127 35.787 1.00 1.00 H new ATOM 0 HG13 VAL A 49 20.688 13.511 34.274 1.00 1.00 H new ATOM 0 HG21 VAL A 49 22.652 11.190 33.879 1.00 1.00 H new ATOM 0 HG22 VAL A 49 22.130 12.328 32.614 1.00 1.00 H new ATOM 0 HG23 VAL A 49 23.864 12.098 32.943 1.00 1.00 H new ATOM 718 N LEU A 50 23.662 16.207 35.476 1.00 1.00 N ATOM 719 CA LEU A 50 23.388 17.305 36.396 1.00 1.00 C ATOM 720 C LEU A 50 23.425 18.641 35.661 1.00 1.00 C ATOM 721 O LEU A 50 22.554 19.490 35.851 1.00 1.00 O ATOM 722 CB LEU A 50 24.422 17.312 37.524 1.00 1.00 C ATOM 723 CG LEU A 50 24.385 15.971 38.259 1.00 1.00 C ATOM 724 CD1 LEU A 50 25.724 15.254 38.082 1.00 1.00 C ATOM 725 CD2 LEU A 50 24.130 16.214 39.748 1.00 1.00 C ATOM 0 H LEU A 50 24.612 15.838 35.525 1.00 1.00 H new ATOM 0 HA LEU A 50 22.393 17.162 36.817 1.00 1.00 H new ATOM 0 HB2 LEU A 50 25.418 17.489 37.118 1.00 1.00 H new ATOM 0 HB3 LEU A 50 24.212 18.125 38.219 1.00 1.00 H new ATOM 0 HG LEU A 50 23.586 15.354 37.848 1.00 1.00 H new ATOM 0 HD11 LEU A 50 25.697 14.299 38.606 1.00 1.00 H new ATOM 0 HD12 LEU A 50 25.907 15.081 37.021 1.00 1.00 H new ATOM 0 HD13 LEU A 50 26.524 15.870 38.492 1.00 1.00 H new ATOM 0 HD21 LEU A 50 24.103 15.259 40.273 1.00 1.00 H new ATOM 0 HD22 LEU A 50 24.929 16.831 40.158 1.00 1.00 H new ATOM 0 HD23 LEU A 50 23.175 16.725 39.875 1.00 1.00 H new ATOM 737 N TRP A 51 24.441 18.820 34.822 1.00 1.00 N ATOM 738 CA TRP A 51 24.582 20.059 34.063 1.00 1.00 C ATOM 739 C TRP A 51 23.229 20.515 33.526 1.00 1.00 C ATOM 740 O TRP A 51 22.950 21.712 33.458 1.00 1.00 O ATOM 741 CB TRP A 51 25.552 19.850 32.899 1.00 1.00 C ATOM 742 CG TRP A 51 24.892 20.262 31.622 1.00 1.00 C ATOM 743 CD1 TRP A 51 23.997 19.518 30.935 1.00 1.00 C ATOM 744 CD2 TRP A 51 25.062 21.498 30.868 1.00 1.00 C ATOM 745 NE1 TRP A 51 23.604 20.219 29.807 1.00 1.00 N ATOM 746 CE2 TRP A 51 24.233 21.445 29.722 1.00 1.00 C ATOM 747 CE3 TRP A 51 25.846 22.649 31.066 1.00 1.00 C ATOM 748 CZ2 TRP A 51 24.185 22.495 28.806 1.00 1.00 C ATOM 749 CZ3 TRP A 51 25.799 23.708 30.145 1.00 1.00 C ATOM 750 CH2 TRP A 51 24.970 23.632 29.017 1.00 1.00 C ATOM 0 H TRP A 51 25.173 18.130 34.651 1.00 1.00 H new ATOM 0 HA TRP A 51 24.974 20.829 34.728 1.00 1.00 H new ATOM 0 HB2 TRP A 51 26.459 20.434 33.057 1.00 1.00 H new ATOM 0 HB3 TRP A 51 25.852 18.804 32.845 1.00 1.00 H new ATOM 0 HD1 TRP A 51 23.646 18.537 31.219 1.00 1.00 H new ATOM 0 HE1 TRP A 51 22.932 19.872 29.123 1.00 1.00 H new ATOM 0 HE3 TRP A 51 26.488 22.719 31.932 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 23.545 22.430 27.938 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 26.406 24.587 30.307 1.00 1.00 H new ATOM 0 HH2 TRP A 51 24.938 24.450 28.313 1.00 1.00 H new ATOM 761 N THR A 52 22.395 19.553 33.144 1.00 1.00 N ATOM 762 CA THR A 52 21.074 19.868 32.614 1.00 1.00 C ATOM 763 C THR A 52 20.186 20.461 33.704 1.00 1.00 C ATOM 764 O THR A 52 19.551 21.497 33.506 1.00 1.00 O ATOM 765 CB THR A 52 20.420 18.604 32.053 1.00 1.00 C ATOM 766 OG1 THR A 52 21.004 18.289 30.796 1.00 1.00 O ATOM 767 CG2 THR A 52 18.920 18.837 31.876 1.00 1.00 C ATOM 0 H THR A 52 22.608 18.557 33.191 1.00 1.00 H new ATOM 0 HA THR A 52 21.190 20.601 31.816 1.00 1.00 H new ATOM 0 HB THR A 52 20.576 17.777 32.745 1.00 1.00 H new ATOM 0 HG1 THR A 52 21.876 18.729 30.721 1.00 1.00 H new ATOM 0 HG21 THR A 52 18.456 17.935 31.476 1.00 1.00 H new ATOM 0 HG22 THR A 52 18.473 19.078 32.840 1.00 1.00 H new ATOM 0 HG23 THR A 52 18.759 19.664 31.185 1.00 1.00 H new ATOM 775 N VAL A 53 20.147 19.797 34.854 1.00 1.00 N ATOM 776 CA VAL A 53 19.333 20.268 35.969 1.00 1.00 C ATOM 777 C VAL A 53 19.826 21.626 36.456 1.00 1.00 C ATOM 778 O VAL A 53 19.035 22.469 36.879 1.00 1.00 O ATOM 779 CB VAL A 53 19.389 19.260 37.119 1.00 1.00 C ATOM 780 CG1 VAL A 53 18.423 19.691 38.224 1.00 1.00 C ATOM 781 CG2 VAL A 53 18.987 17.877 36.603 1.00 1.00 C ATOM 0 H VAL A 53 20.665 18.938 35.038 1.00 1.00 H new ATOM 0 HA VAL A 53 18.304 20.370 35.625 1.00 1.00 H new ATOM 0 HB VAL A 53 20.403 19.220 37.518 1.00 1.00 H new ATOM 0 HG11 VAL A 53 18.463 18.973 39.043 1.00 1.00 H new ATOM 0 HG12 VAL A 53 18.707 20.677 38.592 1.00 1.00 H new ATOM 0 HG13 VAL A 53 17.409 19.731 37.826 1.00 1.00 H new ATOM 0 HG21 VAL A 53 19.026 17.158 37.421 1.00 1.00 H new ATOM 0 HG22 VAL A 53 17.973 17.918 36.204 1.00 1.00 H new ATOM 0 HG23 VAL A 53 19.674 17.569 35.815 1.00 1.00 H new ATOM 791 N PHE A 54 21.138 21.832 36.394 1.00 1.00 N ATOM 792 CA PHE A 54 21.725 23.093 36.832 1.00 1.00 C ATOM 793 C PHE A 54 21.544 24.167 35.765 1.00 1.00 C ATOM 794 O PHE A 54 21.827 25.342 35.998 1.00 1.00 O ATOM 795 CB PHE A 54 23.216 22.902 37.120 1.00 1.00 C ATOM 796 CG PHE A 54 23.878 24.253 37.254 1.00 1.00 C ATOM 797 CD1 PHE A 54 23.773 24.969 38.453 1.00 1.00 C ATOM 798 CD2 PHE A 54 24.599 24.788 36.180 1.00 1.00 C ATOM 799 CE1 PHE A 54 24.388 26.221 38.577 1.00 1.00 C ATOM 800 CE2 PHE A 54 25.213 26.040 36.304 1.00 1.00 C ATOM 801 CZ PHE A 54 25.108 26.756 37.501 1.00 1.00 C ATOM 0 H PHE A 54 21.810 21.148 36.047 1.00 1.00 H new ATOM 0 HA PHE A 54 21.217 23.413 37.742 1.00 1.00 H new ATOM 0 HB2 PHE A 54 23.350 22.327 38.036 1.00 1.00 H new ATOM 0 HB3 PHE A 54 23.683 22.334 36.316 1.00 1.00 H new ATOM 0 HD1 PHE A 54 23.218 24.556 39.282 1.00 1.00 H new ATOM 0 HD2 PHE A 54 24.682 24.235 35.256 1.00 1.00 H new ATOM 0 HE1 PHE A 54 24.307 26.774 39.501 1.00 1.00 H new ATOM 0 HE2 PHE A 54 25.768 26.453 35.475 1.00 1.00 H new ATOM 0 HZ PHE A 54 25.582 27.722 37.596 1.00 1.00 H new ATOM 811 N ARG A 55 21.072 23.756 34.593 1.00 1.00 N ATOM 812 CA ARG A 55 20.856 24.692 33.496 1.00 1.00 C ATOM 813 C ARG A 55 19.385 25.084 33.405 1.00 1.00 C ATOM 814 O ARG A 55 19.049 26.267 33.363 1.00 1.00 O ATOM 815 CB ARG A 55 21.300 24.060 32.175 1.00 1.00 C ATOM 816 CG ARG A 55 22.826 24.099 32.077 1.00 1.00 C ATOM 817 CD ARG A 55 23.253 25.291 31.219 1.00 1.00 C ATOM 818 NE ARG A 55 22.464 26.469 31.564 1.00 1.00 N ATOM 819 CZ ARG A 55 22.888 27.692 31.263 1.00 1.00 C ATOM 820 NH1 ARG A 55 24.027 27.855 30.649 1.00 1.00 N ATOM 821 NH2 ARG A 55 22.164 28.730 31.582 1.00 1.00 N ATOM 0 H ARG A 55 20.833 22.788 34.379 1.00 1.00 H new ATOM 0 HA ARG A 55 21.447 25.588 33.688 1.00 1.00 H new ATOM 0 HB2 ARG A 55 20.948 23.030 32.116 1.00 1.00 H new ATOM 0 HB3 ARG A 55 20.857 24.597 31.336 1.00 1.00 H new ATOM 0 HG2 ARG A 55 23.263 24.179 33.072 1.00 1.00 H new ATOM 0 HG3 ARG A 55 23.197 23.172 31.640 1.00 1.00 H new ATOM 0 HD2 ARG A 55 24.313 25.497 31.371 1.00 1.00 H new ATOM 0 HD3 ARG A 55 23.123 25.054 30.163 1.00 1.00 H new ATOM 0 HE ARG A 55 21.572 26.352 32.044 1.00 1.00 H new ATOM 0 HH11 ARG A 55 24.593 27.044 30.400 1.00 1.00 H new ATOM 0 HH12 ARG A 55 24.352 28.794 30.418 1.00 1.00 H new ATOM 0 HH21 ARG A 55 21.273 28.602 32.062 1.00 1.00 H new ATOM 0 HH22 ARG A 55 22.489 29.669 31.351 1.00 1.00 H new ATOM 835 N LYS A 56 18.512 24.081 33.376 1.00 1.00 N ATOM 836 CA LYS A 56 17.078 24.332 33.292 1.00 1.00 C ATOM 837 C LYS A 56 16.682 25.495 34.196 1.00 1.00 C ATOM 838 O LYS A 56 16.022 26.437 33.759 1.00 1.00 O ATOM 839 CB LYS A 56 16.304 23.077 33.702 1.00 1.00 C ATOM 840 CG LYS A 56 16.218 22.115 32.514 1.00 1.00 C ATOM 841 CD LYS A 56 15.028 22.489 31.625 1.00 1.00 C ATOM 842 CE LYS A 56 13.812 21.646 32.016 1.00 1.00 C ATOM 843 NZ LYS A 56 13.492 21.872 33.454 1.00 1.00 N ATOM 0 H LYS A 56 18.770 23.095 33.409 1.00 1.00 H new ATOM 0 HA LYS A 56 16.833 24.590 32.262 1.00 1.00 H new ATOM 0 HB2 LYS A 56 16.800 22.590 34.542 1.00 1.00 H new ATOM 0 HB3 LYS A 56 15.303 23.348 34.036 1.00 1.00 H new ATOM 0 HG2 LYS A 56 17.141 22.154 31.936 1.00 1.00 H new ATOM 0 HG3 LYS A 56 16.108 21.091 32.871 1.00 1.00 H new ATOM 0 HD2 LYS A 56 14.799 23.549 31.734 1.00 1.00 H new ATOM 0 HD3 LYS A 56 15.277 22.322 30.577 1.00 1.00 H new ATOM 0 HE2 LYS A 56 12.956 21.913 31.396 1.00 1.00 H new ATOM 0 HE3 LYS A 56 14.016 20.590 31.840 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 12.626 21.352 33.703 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 14.280 21.534 34.042 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 13.346 22.888 33.622 1.00 1.00 H new ATOM 857 N LYS A 57 17.090 25.421 35.459 1.00 1.00 N ATOM 858 CA LYS A 57 16.773 26.474 36.417 1.00 1.00 C ATOM 859 C LYS A 57 17.679 27.682 36.206 1.00 1.00 C ATOM 860 O LYS A 57 18.166 28.280 37.165 1.00 1.00 O ATOM 861 CB LYS A 57 16.941 25.950 37.844 1.00 1.00 C ATOM 862 CG LYS A 57 15.918 24.843 38.107 1.00 1.00 C ATOM 863 CD LYS A 57 16.570 23.730 38.929 1.00 1.00 C ATOM 864 CE LYS A 57 15.492 22.767 39.429 1.00 1.00 C ATOM 865 NZ LYS A 57 15.310 22.945 40.899 1.00 1.00 N ATOM 0 H LYS A 57 17.637 24.649 35.841 1.00 1.00 H new ATOM 0 HA LYS A 57 15.738 26.780 36.262 1.00 1.00 H new ATOM 0 HB2 LYS A 57 17.952 25.566 37.985 1.00 1.00 H new ATOM 0 HB3 LYS A 57 16.806 26.762 38.559 1.00 1.00 H new ATOM 0 HG2 LYS A 57 15.058 25.247 38.641 1.00 1.00 H new ATOM 0 HG3 LYS A 57 15.548 24.443 37.163 1.00 1.00 H new ATOM 0 HD2 LYS A 57 17.298 23.193 38.321 1.00 1.00 H new ATOM 0 HD3 LYS A 57 17.112 24.156 39.773 1.00 1.00 H new ATOM 0 HE2 LYS A 57 14.552 22.955 38.910 1.00 1.00 H new ATOM 0 HE3 LYS A 57 15.778 21.738 39.209 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 14.577 22.291 41.240 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 16.207 22.745 41.387 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 15.019 23.924 41.097 1.00 1.00 H new ATOM 879 N GLY A 58 17.901 28.036 34.944 1.00 1.00 N ATOM 880 CA GLY A 58 18.751 29.175 34.618 1.00 1.00 C ATOM 881 C GLY A 58 17.945 30.468 34.596 1.00 1.00 C ATOM 882 O GLY A 58 17.599 30.977 33.530 1.00 1.00 O ATOM 0 H GLY A 58 17.507 27.554 34.136 1.00 1.00 H new ATOM 0 HA2 GLY A 58 19.554 29.255 35.350 1.00 1.00 H new ATOM 0 HA3 GLY A 58 19.220 29.018 33.647 1.00 1.00 H new