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 Set 1.1: A 44 THR OG1 : rot 180:sc= 0.516 USER MOD Set 1.2: A 46 ASN : amide:sc= 0 X(o=0.52,f=0.52) 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 180:sc= -0.78! USER MOD Single : A 52 THR OG1 : rot 23:sc= 1.16 USER MOD Single : A 56 LYS NZ :NH3+ 160:sc= -2.57! (180deg=-3.98!) USER MOD Single : A 57 LYS NZ :NH3+ 160:sc= -0.121 (180deg=-0.805) USER MOD ----------------------------------------------------------------- ATOM 398 N ALA A 29 42.361 -2.186 14.698 1.00 1.00 N ATOM 399 CA ALA A 29 41.284 -2.575 15.601 1.00 1.00 C ATOM 400 C ALA A 29 41.800 -2.685 17.033 1.00 1.00 C ATOM 401 O ALA A 29 41.036 -2.963 17.957 1.00 1.00 O ATOM 402 CB ALA A 29 40.696 -3.918 15.164 1.00 1.00 C ATOM 0 HA ALA A 29 40.509 -1.810 15.564 1.00 1.00 H new ATOM 0 HB1 ALA A 29 39.892 -4.202 15.843 1.00 1.00 H new ATOM 0 HB2 ALA A 29 40.301 -3.830 14.152 1.00 1.00 H new ATOM 0 HB3 ALA A 29 41.475 -4.680 15.185 1.00 1.00 H new ATOM 408 N LEU A 30 43.099 -2.464 17.207 1.00 1.00 N ATOM 409 CA LEU A 30 43.707 -2.539 18.531 1.00 1.00 C ATOM 410 C LEU A 30 43.965 -1.140 19.082 1.00 1.00 C ATOM 411 O LEU A 30 45.107 -0.691 19.139 1.00 1.00 O ATOM 412 CB LEU A 30 45.026 -3.312 18.456 1.00 1.00 C ATOM 413 CG LEU A 30 44.819 -4.598 17.655 1.00 1.00 C ATOM 414 CD1 LEU A 30 46.133 -5.380 17.594 1.00 1.00 C ATOM 415 CD2 LEU A 30 43.748 -5.454 18.335 1.00 1.00 C ATOM 0 H LEU A 30 43.747 -2.233 16.454 1.00 1.00 H new ATOM 0 HA LEU A 30 43.019 -3.058 19.198 1.00 1.00 H new ATOM 0 HB2 LEU A 30 45.794 -2.698 17.985 1.00 1.00 H new ATOM 0 HB3 LEU A 30 45.378 -3.549 19.460 1.00 1.00 H new ATOM 0 HG LEU A 30 44.498 -4.348 16.644 1.00 1.00 H new ATOM 0 HD11 LEU A 30 45.985 -6.297 17.023 1.00 1.00 H new ATOM 0 HD12 LEU A 30 46.897 -4.771 17.111 1.00 1.00 H new ATOM 0 HD13 LEU A 30 46.455 -5.630 18.605 1.00 1.00 H new ATOM 0 HD21 LEU A 30 43.599 -6.371 17.765 1.00 1.00 H new ATOM 0 HD22 LEU A 30 44.069 -5.703 19.346 1.00 1.00 H new ATOM 0 HD23 LEU A 30 42.811 -4.898 18.379 1.00 1.00 H new ATOM 427 N ILE A 31 42.889 -0.465 19.485 1.00 1.00 N ATOM 428 CA ILE A 31 42.973 0.890 20.042 1.00 1.00 C ATOM 429 C ILE A 31 41.574 1.497 20.162 1.00 1.00 C ATOM 430 O ILE A 31 41.265 2.155 21.155 1.00 1.00 O ATOM 431 CB ILE A 31 43.889 1.799 19.181 1.00 1.00 C ATOM 432 CG1 ILE A 31 45.177 2.118 19.964 1.00 1.00 C ATOM 433 CG2 ILE A 31 43.188 3.122 18.803 1.00 1.00 C ATOM 434 CD1 ILE A 31 44.877 3.053 21.143 1.00 1.00 C ATOM 0 H ILE A 31 41.940 -0.836 19.436 1.00 1.00 H new ATOM 0 HA ILE A 31 43.416 0.821 21.036 1.00 1.00 H new ATOM 0 HB ILE A 31 44.123 1.262 18.262 1.00 1.00 H new ATOM 0 HG12 ILE A 31 45.624 1.194 20.331 1.00 1.00 H new ATOM 0 HG13 ILE A 31 45.906 2.583 19.301 1.00 1.00 H new ATOM 0 HG21 ILE A 31 43.861 3.731 18.200 1.00 1.00 H new ATOM 0 HG22 ILE A 31 42.285 2.905 18.232 1.00 1.00 H new ATOM 0 HG23 ILE A 31 42.922 3.665 19.710 1.00 1.00 H new ATOM 0 HD11 ILE A 31 45.800 3.266 21.683 1.00 1.00 H new ATOM 0 HD12 ILE A 31 44.452 3.985 20.770 1.00 1.00 H new ATOM 0 HD13 ILE A 31 44.166 2.574 21.816 1.00 1.00 H new ATOM 446 N PRO A 32 40.727 1.299 19.177 1.00 1.00 N ATOM 447 CA PRO A 32 39.341 1.854 19.192 1.00 1.00 C ATOM 448 C PRO A 32 38.489 1.235 20.296 1.00 1.00 C ATOM 449 O PRO A 32 37.330 1.606 20.482 1.00 1.00 O ATOM 450 CB PRO A 32 38.776 1.505 17.805 1.00 1.00 C ATOM 451 CG PRO A 32 39.950 1.094 16.977 1.00 1.00 C ATOM 452 CD PRO A 32 40.981 0.535 17.948 1.00 1.00 C ATOM 0 HA PRO A 32 39.338 2.925 19.393 1.00 1.00 H new ATOM 0 HB2 PRO A 32 38.044 0.700 17.872 1.00 1.00 H new ATOM 0 HB3 PRO A 32 38.267 2.362 17.363 1.00 1.00 H new ATOM 0 HG2 PRO A 32 39.663 0.344 16.240 1.00 1.00 H new ATOM 0 HG3 PRO A 32 40.354 1.943 16.426 1.00 1.00 H new ATOM 0 HD2 PRO A 32 40.849 -0.536 18.104 1.00 1.00 H new ATOM 0 HD3 PRO A 32 41.998 0.681 17.585 1.00 1.00 H new ATOM 460 N ALA A 33 39.074 0.291 21.028 1.00 1.00 N ATOM 461 CA ALA A 33 38.360 -0.371 22.114 1.00 1.00 C ATOM 462 C ALA A 33 38.610 0.351 23.434 1.00 1.00 C ATOM 463 O ALA A 33 37.790 0.294 24.350 1.00 1.00 O ATOM 464 CB ALA A 33 38.820 -1.826 22.230 1.00 1.00 C ATOM 0 H ALA A 33 40.032 -0.030 20.890 1.00 1.00 H new ATOM 0 HA ALA A 33 37.293 -0.345 21.894 1.00 1.00 H new ATOM 0 HB1 ALA A 33 38.282 -2.314 23.043 1.00 1.00 H new ATOM 0 HB2 ALA A 33 38.615 -2.348 21.295 1.00 1.00 H new ATOM 0 HB3 ALA A 33 39.890 -1.854 22.434 1.00 1.00 H new ATOM 470 N ILE A 34 39.750 1.030 23.523 1.00 1.00 N ATOM 471 CA ILE A 34 40.099 1.762 24.735 1.00 1.00 C ATOM 472 C ILE A 34 39.674 3.222 24.616 1.00 1.00 C ATOM 473 O ILE A 34 39.753 3.982 25.581 1.00 1.00 O ATOM 474 CB ILE A 34 41.607 1.685 24.975 1.00 1.00 C ATOM 475 CG1 ILE A 34 41.999 0.242 25.298 1.00 1.00 C ATOM 476 CG2 ILE A 34 41.984 2.589 26.150 1.00 1.00 C ATOM 477 CD1 ILE A 34 43.506 0.065 25.102 1.00 1.00 C ATOM 0 H ILE A 34 40.443 1.088 22.776 1.00 1.00 H new ATOM 0 HA ILE A 34 39.575 1.309 25.577 1.00 1.00 H new ATOM 0 HB ILE A 34 42.134 2.014 24.079 1.00 1.00 H new ATOM 0 HG12 ILE A 34 41.725 0.001 26.325 1.00 1.00 H new ATOM 0 HG13 ILE A 34 41.454 -0.447 24.652 1.00 1.00 H new ATOM 0 HG21 ILE A 34 43.059 2.534 26.321 1.00 1.00 H new ATOM 0 HG22 ILE A 34 41.705 3.618 25.922 1.00 1.00 H new ATOM 0 HG23 ILE A 34 41.457 2.260 27.046 1.00 1.00 H new ATOM 0 HD11 ILE A 34 43.785 -0.963 25.332 1.00 1.00 H new ATOM 0 HD12 ILE A 34 43.767 0.289 24.068 1.00 1.00 H new ATOM 0 HD13 ILE A 34 44.041 0.743 25.766 1.00 1.00 H new ATOM 489 N TYR A 35 39.225 3.607 23.426 1.00 1.00 N ATOM 490 CA TYR A 35 38.792 4.979 23.190 1.00 1.00 C ATOM 491 C TYR A 35 37.322 5.149 23.560 1.00 1.00 C ATOM 492 O TYR A 35 36.964 6.047 24.322 1.00 1.00 O ATOM 493 CB TYR A 35 38.993 5.343 21.717 1.00 1.00 C ATOM 494 CG TYR A 35 39.960 6.497 21.610 1.00 1.00 C ATOM 495 CD1 TYR A 35 41.338 6.268 21.718 1.00 1.00 C ATOM 496 CD2 TYR A 35 39.481 7.796 21.403 1.00 1.00 C ATOM 497 CE1 TYR A 35 42.235 7.338 21.618 1.00 1.00 C ATOM 498 CE2 TYR A 35 40.378 8.866 21.302 1.00 1.00 C ATOM 499 CZ TYR A 35 41.755 8.637 21.410 1.00 1.00 C ATOM 500 OH TYR A 35 42.639 9.691 21.311 1.00 1.00 O ATOM 0 H TYR A 35 39.152 2.993 22.615 1.00 1.00 H new ATOM 0 HA TYR A 35 39.391 5.641 23.815 1.00 1.00 H new ATOM 0 HB2 TYR A 35 39.375 4.483 21.168 1.00 1.00 H new ATOM 0 HB3 TYR A 35 38.038 5.612 21.264 1.00 1.00 H new ATOM 0 HD1 TYR A 35 41.708 5.266 21.878 1.00 1.00 H new ATOM 0 HD2 TYR A 35 38.419 7.973 21.321 1.00 1.00 H new ATOM 0 HE1 TYR A 35 43.297 7.162 21.701 1.00 1.00 H new ATOM 0 HE2 TYR A 35 40.008 9.868 21.141 1.00 1.00 H new ATOM 0 HH TYR A 35 42.141 10.523 21.166 1.00 1.00 H new ATOM 510 N MET A 36 36.474 4.283 23.014 1.00 1.00 N ATOM 511 CA MET A 36 35.044 4.349 23.293 1.00 1.00 C ATOM 512 C MET A 36 34.749 3.849 24.703 1.00 1.00 C ATOM 513 O MET A 36 33.597 3.834 25.137 1.00 1.00 O ATOM 514 CB MET A 36 34.274 3.505 22.277 1.00 1.00 C ATOM 515 CG MET A 36 34.511 4.057 20.870 1.00 1.00 C ATOM 516 SD MET A 36 32.920 4.406 20.082 1.00 1.00 S ATOM 517 CE MET A 36 32.829 6.158 20.521 1.00 1.00 C ATOM 0 H MET A 36 36.750 3.533 22.380 1.00 1.00 H new ATOM 0 HA MET A 36 34.726 5.389 23.216 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.599 2.466 22.331 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.209 3.518 22.510 1.00 1.00 H new ATOM 0 HG2 MET A 36 35.111 4.966 20.921 1.00 1.00 H new ATOM 0 HG3 MET A 36 35.073 3.337 20.275 1.00 1.00 H new ATOM 0 HE1 MET A 36 31.907 6.584 20.127 1.00 1.00 H new ATOM 0 HE2 MET A 36 32.842 6.262 21.606 1.00 1.00 H new ATOM 0 HE3 MET A 36 33.683 6.685 20.095 1.00 1.00 H new ATOM 527 N LEU A 37 35.795 3.446 25.414 1.00 1.00 N ATOM 528 CA LEU A 37 35.634 2.951 26.777 1.00 1.00 C ATOM 529 C LEU A 37 35.843 4.083 27.776 1.00 1.00 C ATOM 530 O LEU A 37 35.878 3.858 28.987 1.00 1.00 O ATOM 531 CB LEU A 37 36.643 1.830 27.051 1.00 1.00 C ATOM 532 CG LEU A 37 35.949 0.465 26.966 1.00 1.00 C ATOM 533 CD1 LEU A 37 34.964 0.304 28.129 1.00 1.00 C ATOM 534 CD2 LEU A 37 35.192 0.356 25.640 1.00 1.00 C ATOM 0 H LEU A 37 36.757 3.451 25.074 1.00 1.00 H new ATOM 0 HA LEU A 37 34.623 2.560 26.889 1.00 1.00 H new ATOM 0 HB2 LEU A 37 37.457 1.878 26.328 1.00 1.00 H new ATOM 0 HB3 LEU A 37 37.085 1.961 28.039 1.00 1.00 H new ATOM 0 HG LEU A 37 36.703 -0.320 27.023 1.00 1.00 H new ATOM 0 HD11 LEU A 37 34.476 -0.668 28.060 1.00 1.00 H new ATOM 0 HD12 LEU A 37 35.502 0.374 29.074 1.00 1.00 H new ATOM 0 HD13 LEU A 37 34.212 1.092 28.081 1.00 1.00 H new ATOM 0 HD21 LEU A 37 34.699 -0.615 25.581 1.00 1.00 H new ATOM 0 HD22 LEU A 37 34.444 1.147 25.582 1.00 1.00 H new ATOM 0 HD23 LEU A 37 35.893 0.458 24.811 1.00 1.00 H new ATOM 546 N VAL A 38 35.981 5.300 27.259 1.00 1.00 N ATOM 547 CA VAL A 38 36.186 6.466 28.111 1.00 1.00 C ATOM 548 C VAL A 38 35.303 7.622 27.654 1.00 1.00 C ATOM 549 O VAL A 38 34.991 8.523 28.432 1.00 1.00 O ATOM 550 CB VAL A 38 37.653 6.893 28.065 1.00 1.00 C ATOM 551 CG1 VAL A 38 37.904 7.972 29.119 1.00 1.00 C ATOM 552 CG2 VAL A 38 38.544 5.683 28.356 1.00 1.00 C ATOM 0 H VAL A 38 35.955 5.504 26.260 1.00 1.00 H new ATOM 0 HA VAL A 38 35.917 6.200 29.133 1.00 1.00 H new ATOM 0 HB VAL A 38 37.885 7.289 27.076 1.00 1.00 H new ATOM 0 HG11 VAL A 38 38.950 8.276 29.086 1.00 1.00 H new ATOM 0 HG12 VAL A 38 37.269 8.834 28.916 1.00 1.00 H new ATOM 0 HG13 VAL A 38 37.672 7.576 30.108 1.00 1.00 H new ATOM 0 HG21 VAL A 38 39.591 5.986 28.324 1.00 1.00 H new ATOM 0 HG22 VAL A 38 38.311 5.289 29.345 1.00 1.00 H new ATOM 0 HG23 VAL A 38 38.366 4.912 27.607 1.00 1.00 H new ATOM 562 N PHE A 39 34.903 7.589 26.385 1.00 1.00 N ATOM 563 CA PHE A 39 34.056 8.642 25.836 1.00 1.00 C ATOM 564 C PHE A 39 32.644 8.544 26.405 1.00 1.00 C ATOM 565 O PHE A 39 31.868 9.497 26.329 1.00 1.00 O ATOM 566 CB PHE A 39 34.003 8.527 24.311 1.00 1.00 C ATOM 567 CG PHE A 39 34.412 9.843 23.694 1.00 1.00 C ATOM 568 CD1 PHE A 39 35.763 10.203 23.644 1.00 1.00 C ATOM 569 CD2 PHE A 39 33.439 10.701 23.169 1.00 1.00 C ATOM 570 CE1 PHE A 39 36.142 11.423 23.071 1.00 1.00 C ATOM 571 CE2 PHE A 39 33.817 11.922 22.595 1.00 1.00 C ATOM 572 CZ PHE A 39 35.169 12.282 22.547 1.00 1.00 C ATOM 0 H PHE A 39 35.149 6.852 25.724 1.00 1.00 H new ATOM 0 HA PHE A 39 34.481 9.607 26.113 1.00 1.00 H new ATOM 0 HB2 PHE A 39 34.667 7.732 23.972 1.00 1.00 H new ATOM 0 HB3 PHE A 39 32.996 8.260 23.990 1.00 1.00 H new ATOM 0 HD1 PHE A 39 36.514 9.540 24.047 1.00 1.00 H new ATOM 0 HD2 PHE A 39 32.396 10.422 23.206 1.00 1.00 H new ATOM 0 HE1 PHE A 39 37.185 11.701 23.033 1.00 1.00 H new ATOM 0 HE2 PHE A 39 33.066 12.585 22.190 1.00 1.00 H new ATOM 0 HZ PHE A 39 35.461 13.223 22.105 1.00 1.00 H new ATOM 582 N LEU A 40 32.321 7.384 26.973 1.00 1.00 N ATOM 583 CA LEU A 40 31.000 7.162 27.555 1.00 1.00 C ATOM 584 C LEU A 40 31.108 6.966 29.063 1.00 1.00 C ATOM 585 O LEU A 40 30.233 7.388 29.819 1.00 1.00 O ATOM 586 CB LEU A 40 30.342 5.929 26.927 1.00 1.00 C ATOM 587 CG LEU A 40 31.371 5.145 26.107 1.00 1.00 C ATOM 588 CD1 LEU A 40 30.791 3.780 25.735 1.00 1.00 C ATOM 589 CD2 LEU A 40 31.710 5.916 24.827 1.00 1.00 C ATOM 0 H LEU A 40 32.953 6.587 27.042 1.00 1.00 H new ATOM 0 HA LEU A 40 30.387 8.040 27.352 1.00 1.00 H new ATOM 0 HB2 LEU A 40 29.925 5.292 27.707 1.00 1.00 H new ATOM 0 HB3 LEU A 40 29.513 6.235 26.289 1.00 1.00 H new ATOM 0 HG LEU A 40 32.276 5.012 26.700 1.00 1.00 H new ATOM 0 HD11 LEU A 40 31.522 3.221 25.151 1.00 1.00 H new ATOM 0 HD12 LEU A 40 30.552 3.227 26.643 1.00 1.00 H new ATOM 0 HD13 LEU A 40 29.885 3.918 25.145 1.00 1.00 H new ATOM 0 HD21 LEU A 40 32.442 5.354 24.247 1.00 1.00 H new ATOM 0 HD22 LEU A 40 30.806 6.053 24.234 1.00 1.00 H new ATOM 0 HD23 LEU A 40 32.124 6.890 25.088 1.00 1.00 H new ATOM 601 N LEU A 41 32.188 6.322 29.495 1.00 1.00 N ATOM 602 CA LEU A 41 32.401 6.073 30.916 1.00 1.00 C ATOM 603 C LEU A 41 33.055 7.284 31.577 1.00 1.00 C ATOM 604 O LEU A 41 33.774 7.151 32.567 1.00 1.00 O ATOM 605 CB LEU A 41 33.293 4.840 31.101 1.00 1.00 C ATOM 606 CG LEU A 41 32.462 3.562 30.920 1.00 1.00 C ATOM 607 CD1 LEU A 41 31.476 3.391 32.084 1.00 1.00 C ATOM 608 CD2 LEU A 41 31.681 3.649 29.607 1.00 1.00 C ATOM 0 H LEU A 41 32.924 5.965 28.886 1.00 1.00 H new ATOM 0 HA LEU A 41 31.434 5.894 31.387 1.00 1.00 H new ATOM 0 HB2 LEU A 41 34.109 4.859 30.379 1.00 1.00 H new ATOM 0 HB3 LEU A 41 33.745 4.853 32.093 1.00 1.00 H new ATOM 0 HG LEU A 41 33.135 2.705 30.900 1.00 1.00 H new ATOM 0 HD11 LEU A 41 30.896 2.480 31.938 1.00 1.00 H new ATOM 0 HD12 LEU A 41 32.028 3.324 33.022 1.00 1.00 H new ATOM 0 HD13 LEU A 41 30.803 4.248 32.120 1.00 1.00 H new ATOM 0 HD21 LEU A 41 31.089 2.743 29.475 1.00 1.00 H new ATOM 0 HD22 LEU A 41 31.019 4.514 29.634 1.00 1.00 H new ATOM 0 HD23 LEU A 41 32.378 3.752 28.775 1.00 1.00 H new ATOM 620 N GLY A 42 32.800 8.464 31.020 1.00 1.00 N ATOM 621 CA GLY A 42 33.367 9.694 31.561 1.00 1.00 C ATOM 622 C GLY A 42 32.314 10.795 31.633 1.00 1.00 C ATOM 623 O GLY A 42 32.332 11.626 32.542 1.00 1.00 O ATOM 0 H GLY A 42 32.208 8.594 30.199 1.00 1.00 H new ATOM 0 HA2 GLY A 42 33.770 9.506 32.556 1.00 1.00 H new ATOM 0 HA3 GLY A 42 34.198 10.021 30.936 1.00 1.00 H new ATOM 627 N THR A 43 31.396 10.792 30.672 1.00 1.00 N ATOM 628 CA THR A 43 30.338 11.797 30.638 1.00 1.00 C ATOM 629 C THR A 43 29.234 11.446 31.630 1.00 1.00 C ATOM 630 O THR A 43 29.379 11.656 32.834 1.00 1.00 O ATOM 631 CB THR A 43 29.750 11.888 29.228 1.00 1.00 C ATOM 632 OG1 THR A 43 28.458 12.473 29.293 1.00 1.00 O ATOM 633 CG2 THR A 43 29.648 10.486 28.624 1.00 1.00 C ATOM 0 H THR A 43 31.362 10.112 29.913 1.00 1.00 H new ATOM 0 HA THR A 43 30.767 12.760 30.915 1.00 1.00 H new ATOM 0 HB THR A 43 30.397 12.504 28.603 1.00 1.00 H new ATOM 0 HG1 THR A 43 28.081 12.534 28.391 1.00 1.00 H new ATOM 0 HG21 THR A 43 29.229 10.552 27.620 1.00 1.00 H new ATOM 0 HG22 THR A 43 30.640 10.038 28.574 1.00 1.00 H new ATOM 0 HG23 THR A 43 29.002 9.868 29.247 1.00 1.00 H new ATOM 641 N THR A 44 28.133 10.908 31.116 1.00 1.00 N ATOM 642 CA THR A 44 27.010 10.532 31.967 1.00 1.00 C ATOM 643 C THR A 44 27.503 9.805 33.214 1.00 1.00 C ATOM 644 O THR A 44 27.718 10.418 34.259 1.00 1.00 O ATOM 645 CB THR A 44 26.048 9.628 31.194 1.00 1.00 C ATOM 646 OG1 THR A 44 26.741 8.466 30.759 1.00 1.00 O ATOM 647 CG2 THR A 44 25.500 10.382 29.980 1.00 1.00 C ATOM 0 H THR A 44 27.995 10.724 30.122 1.00 1.00 H new ATOM 0 HA THR A 44 26.489 11.440 32.271 1.00 1.00 H new ATOM 0 HB THR A 44 25.221 9.338 31.842 1.00 1.00 H new ATOM 0 HG1 THR A 44 26.126 7.884 30.265 1.00 1.00 H new ATOM 0 HG21 THR A 44 24.815 9.737 29.430 1.00 1.00 H new ATOM 0 HG22 THR A 44 24.970 11.274 30.314 1.00 1.00 H new ATOM 0 HG23 THR A 44 26.325 10.673 29.330 1.00 1.00 H new ATOM 655 N GLY A 45 27.679 8.492 33.096 1.00 1.00 N ATOM 656 CA GLY A 45 28.147 7.691 34.221 1.00 1.00 C ATOM 657 C GLY A 45 28.228 6.216 33.843 1.00 1.00 C ATOM 658 O GLY A 45 29.316 5.647 33.753 1.00 1.00 O ATOM 0 H GLY A 45 27.506 7.964 32.240 1.00 1.00 H new ATOM 0 HA2 GLY A 45 29.128 8.043 34.540 1.00 1.00 H new ATOM 0 HA3 GLY A 45 27.472 7.817 35.068 1.00 1.00 H new ATOM 662 N ASN A 46 27.070 5.601 33.624 1.00 1.00 N ATOM 663 CA ASN A 46 27.022 4.191 33.255 1.00 1.00 C ATOM 664 C ASN A 46 27.817 3.351 34.250 1.00 1.00 C ATOM 665 O ASN A 46 29.047 3.329 34.214 1.00 1.00 O ATOM 666 CB ASN A 46 27.593 3.998 31.849 1.00 1.00 C ATOM 667 CG ASN A 46 26.461 3.937 30.831 1.00 1.00 C ATOM 668 OD1 ASN A 46 25.874 2.875 30.616 1.00 1.00 O ATOM 669 ND2 ASN A 46 26.114 5.018 30.187 1.00 1.00 N ATOM 0 H ASN A 46 26.158 6.053 33.695 1.00 1.00 H new ATOM 0 HA ASN A 46 25.982 3.866 33.271 1.00 1.00 H new ATOM 0 HB2 ASN A 46 28.268 4.819 31.606 1.00 1.00 H new ATOM 0 HB3 ASN A 46 28.179 3.080 31.809 1.00 1.00 H new ATOM 0 HD21 ASN A 46 25.356 4.984 29.505 1.00 1.00 H new ATOM 0 HD22 ASN A 46 26.601 5.896 30.366 1.00 1.00 H new ATOM 683 N LEU A 48 28.061 3.833 37.459 1.00 1.00 N ATOM 684 CA LEU A 48 28.135 4.613 38.690 1.00 1.00 C ATOM 685 C LEU A 48 26.766 5.186 39.043 1.00 1.00 C ATOM 686 O LEU A 48 26.327 5.106 40.190 1.00 1.00 O ATOM 687 CB LEU A 48 29.141 5.754 38.524 1.00 1.00 C ATOM 688 CG LEU A 48 30.171 5.694 39.653 1.00 1.00 C ATOM 689 CD1 LEU A 48 31.192 6.820 39.473 1.00 1.00 C ATOM 690 CD2 LEU A 48 29.462 5.860 40.999 1.00 1.00 C ATOM 0 HA LEU A 48 28.460 3.956 39.497 1.00 1.00 H new ATOM 0 HB2 LEU A 48 29.640 5.676 37.558 1.00 1.00 H new ATOM 0 HB3 LEU A 48 28.624 6.714 38.539 1.00 1.00 H new ATOM 0 HG LEU A 48 30.683 4.732 39.627 1.00 1.00 H new ATOM 0 HD11 LEU A 48 31.926 6.777 40.278 1.00 1.00 H new ATOM 0 HD12 LEU A 48 31.697 6.703 38.514 1.00 1.00 H new ATOM 0 HD13 LEU A 48 30.681 7.782 39.499 1.00 1.00 H new ATOM 0 HD21 LEU A 48 30.195 5.817 41.804 1.00 1.00 H new ATOM 0 HD22 LEU A 48 28.951 6.822 41.025 1.00 1.00 H new ATOM 0 HD23 LEU A 48 28.734 5.059 41.128 1.00 1.00 H new ATOM 702 N VAL A 49 26.098 5.763 38.050 1.00 1.00 N ATOM 703 CA VAL A 49 24.778 6.346 38.268 1.00 1.00 C ATOM 704 C VAL A 49 23.889 5.382 39.046 1.00 1.00 C ATOM 705 O VAL A 49 22.959 5.800 39.737 1.00 1.00 O ATOM 706 CB VAL A 49 24.125 6.676 36.925 1.00 1.00 C ATOM 707 CG1 VAL A 49 22.662 7.060 37.150 1.00 1.00 C ATOM 708 CG2 VAL A 49 24.865 7.845 36.273 1.00 1.00 C ATOM 0 H VAL A 49 26.445 5.840 37.094 1.00 1.00 H new ATOM 0 HA VAL A 49 24.896 7.261 38.848 1.00 1.00 H new ATOM 0 HB VAL A 49 24.175 5.805 36.272 1.00 1.00 H new ATOM 0 HG11 VAL A 49 22.196 7.295 36.193 1.00 1.00 H new ATOM 0 HG12 VAL A 49 22.135 6.227 37.615 1.00 1.00 H new ATOM 0 HG13 VAL A 49 22.611 7.932 37.802 1.00 1.00 H new ATOM 0 HG21 VAL A 49 24.400 8.081 35.316 1.00 1.00 H new ATOM 0 HG22 VAL A 49 24.815 8.717 36.925 1.00 1.00 H new ATOM 0 HG23 VAL A 49 25.908 7.571 36.113 1.00 1.00 H new ATOM 718 N LEU A 50 24.179 4.091 38.930 1.00 1.00 N ATOM 719 CA LEU A 50 23.398 3.076 39.627 1.00 1.00 C ATOM 720 C LEU A 50 23.806 2.999 41.095 1.00 1.00 C ATOM 721 O LEU A 50 22.957 2.947 41.984 1.00 1.00 O ATOM 722 CB LEU A 50 23.605 1.712 38.966 1.00 1.00 C ATOM 723 CG LEU A 50 23.688 1.888 37.449 1.00 1.00 C ATOM 724 CD1 LEU A 50 23.732 0.514 36.777 1.00 1.00 C ATOM 725 CD2 LEU A 50 22.457 2.654 36.958 1.00 1.00 C ATOM 0 H LEU A 50 24.944 3.724 38.364 1.00 1.00 H new ATOM 0 HA LEU A 50 22.345 3.352 39.568 1.00 1.00 H new ATOM 0 HB2 LEU A 50 24.519 1.250 39.340 1.00 1.00 H new ATOM 0 HB3 LEU A 50 22.782 1.044 39.221 1.00 1.00 H new ATOM 0 HG LEU A 50 24.590 2.445 37.197 1.00 1.00 H new ATOM 0 HD11 LEU A 50 23.791 0.639 35.696 1.00 1.00 H new ATOM 0 HD12 LEU A 50 24.607 -0.034 37.127 1.00 1.00 H new ATOM 0 HD13 LEU A 50 22.830 -0.043 37.029 1.00 1.00 H new ATOM 0 HD21 LEU A 50 22.514 2.780 35.877 1.00 1.00 H new ATOM 0 HD22 LEU A 50 21.556 2.095 37.211 1.00 1.00 H new ATOM 0 HD23 LEU A 50 22.423 3.633 37.436 1.00 1.00 H new ATOM 737 N TRP A 51 25.113 2.994 41.341 1.00 1.00 N ATOM 738 CA TRP A 51 25.622 2.924 42.706 1.00 1.00 C ATOM 739 C TRP A 51 24.812 3.829 43.627 1.00 1.00 C ATOM 740 O TRP A 51 24.554 3.487 44.781 1.00 1.00 O ATOM 741 CB TRP A 51 27.093 3.347 42.737 1.00 1.00 C ATOM 742 CG TRP A 51 27.268 4.468 43.711 1.00 1.00 C ATOM 743 CD1 TRP A 51 26.954 5.761 43.472 1.00 1.00 C ATOM 744 CD2 TRP A 51 27.792 4.418 45.069 1.00 1.00 C ATOM 745 NE1 TRP A 51 27.251 6.509 44.597 1.00 1.00 N ATOM 746 CE2 TRP A 51 27.770 5.725 45.609 1.00 1.00 C ATOM 747 CE3 TRP A 51 28.279 3.375 45.879 1.00 1.00 C ATOM 748 CZ2 TRP A 51 28.217 5.990 46.904 1.00 1.00 C ATOM 749 CZ3 TRP A 51 28.729 3.638 47.183 1.00 1.00 C ATOM 750 CH2 TRP A 51 28.698 4.942 47.695 1.00 1.00 C ATOM 0 H TRP A 51 25.833 3.037 40.620 1.00 1.00 H new ATOM 0 HA TRP A 51 25.532 1.895 43.055 1.00 1.00 H new ATOM 0 HB2 TRP A 51 27.720 2.502 43.022 1.00 1.00 H new ATOM 0 HB3 TRP A 51 27.413 3.661 41.744 1.00 1.00 H new ATOM 0 HD1 TRP A 51 26.539 6.147 42.553 1.00 1.00 H new ATOM 0 HE1 TRP A 51 27.105 7.516 44.670 1.00 1.00 H new ATOM 0 HE3 TRP A 51 28.307 2.366 45.495 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 28.192 6.997 47.293 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 29.101 2.830 47.795 1.00 1.00 H new ATOM 0 HH2 TRP A 51 29.045 5.137 48.699 1.00 1.00 H new ATOM 761 N THR A 52 24.411 4.986 43.110 1.00 1.00 N ATOM 762 CA THR A 52 23.629 5.933 43.895 1.00 1.00 C ATOM 763 C THR A 52 22.254 5.356 44.216 1.00 1.00 C ATOM 764 O THR A 52 21.859 5.277 45.379 1.00 1.00 O ATOM 765 CB THR A 52 23.467 7.244 43.124 1.00 1.00 C ATOM 766 OG1 THR A 52 24.699 7.953 43.133 1.00 1.00 O ATOM 767 CG2 THR A 52 22.381 8.097 43.783 1.00 1.00 C ATOM 0 H THR A 52 24.613 5.289 42.157 1.00 1.00 H new ATOM 0 HA THR A 52 24.157 6.125 44.829 1.00 1.00 H new ATOM 0 HB THR A 52 23.180 7.026 42.095 1.00 1.00 H new ATOM 0 HG1 THR A 52 25.436 7.326 43.286 1.00 1.00 H new ATOM 0 HG21 THR A 52 22.267 9.031 43.232 1.00 1.00 H new ATOM 0 HG22 THR A 52 21.436 7.553 43.775 1.00 1.00 H new ATOM 0 HG23 THR A 52 22.665 8.316 44.812 1.00 1.00 H new ATOM 775 N VAL A 53 21.530 4.953 43.178 1.00 1.00 N ATOM 776 CA VAL A 53 20.200 4.384 43.361 1.00 1.00 C ATOM 777 C VAL A 53 20.244 3.235 44.364 1.00 1.00 C ATOM 778 O VAL A 53 19.217 2.840 44.916 1.00 1.00 O ATOM 779 CB VAL A 53 19.659 3.877 42.023 1.00 1.00 C ATOM 780 CG1 VAL A 53 18.217 3.400 42.203 1.00 1.00 C ATOM 781 CG2 VAL A 53 19.697 5.011 40.997 1.00 1.00 C ATOM 0 H VAL A 53 21.839 5.009 42.207 1.00 1.00 H new ATOM 0 HA VAL A 53 19.541 5.163 43.746 1.00 1.00 H new ATOM 0 HB VAL A 53 20.274 3.048 41.673 1.00 1.00 H new ATOM 0 HG11 VAL A 53 17.832 3.039 41.250 1.00 1.00 H new ATOM 0 HG12 VAL A 53 18.189 2.593 42.935 1.00 1.00 H new ATOM 0 HG13 VAL A 53 17.601 4.228 42.553 1.00 1.00 H new ATOM 0 HG21 VAL A 53 19.312 4.651 40.043 1.00 1.00 H new ATOM 0 HG22 VAL A 53 19.082 5.840 41.348 1.00 1.00 H new ATOM 0 HG23 VAL A 53 20.725 5.351 40.868 1.00 1.00 H new ATOM 791 N PHE A 54 21.440 2.703 44.592 1.00 1.00 N ATOM 792 CA PHE A 54 21.608 1.599 45.530 1.00 1.00 C ATOM 793 C PHE A 54 22.094 2.115 46.881 1.00 1.00 C ATOM 794 O PHE A 54 22.698 1.373 47.657 1.00 1.00 O ATOM 795 CB PHE A 54 22.612 0.588 44.975 1.00 1.00 C ATOM 796 CG PHE A 54 22.013 -0.796 45.025 1.00 1.00 C ATOM 797 CD1 PHE A 54 21.892 -1.463 46.250 1.00 1.00 C ATOM 798 CD2 PHE A 54 21.579 -1.415 43.846 1.00 1.00 C ATOM 799 CE1 PHE A 54 21.336 -2.748 46.296 1.00 1.00 C ATOM 800 CE2 PHE A 54 21.024 -2.699 43.892 1.00 1.00 C ATOM 801 CZ PHE A 54 20.903 -3.365 45.118 1.00 1.00 C ATOM 0 H PHE A 54 22.301 3.015 44.144 1.00 1.00 H new ATOM 0 HA PHE A 54 20.642 1.112 45.665 1.00 1.00 H new ATOM 0 HB2 PHE A 54 22.874 0.846 43.949 1.00 1.00 H new ATOM 0 HB3 PHE A 54 23.534 0.618 45.556 1.00 1.00 H new ATOM 0 HD1 PHE A 54 22.227 -0.987 47.160 1.00 1.00 H new ATOM 0 HD2 PHE A 54 21.673 -0.901 42.901 1.00 1.00 H new ATOM 0 HE1 PHE A 54 21.242 -3.262 47.241 1.00 1.00 H new ATOM 0 HE2 PHE A 54 20.689 -3.176 42.983 1.00 1.00 H new ATOM 0 HZ PHE A 54 20.475 -4.356 45.154 1.00 1.00 H new ATOM 811 N ARG A 55 21.825 3.388 47.153 1.00 1.00 N ATOM 812 CA ARG A 55 22.239 3.999 48.413 1.00 1.00 C ATOM 813 C ARG A 55 21.077 4.756 49.048 1.00 1.00 C ATOM 814 O ARG A 55 20.974 4.841 50.272 1.00 1.00 O ATOM 815 CB ARG A 55 23.404 4.961 48.169 1.00 1.00 C ATOM 816 CG ARG A 55 24.686 4.161 47.927 1.00 1.00 C ATOM 817 CD ARG A 55 25.543 4.175 49.195 1.00 1.00 C ATOM 818 NE ARG A 55 24.797 3.611 50.314 1.00 1.00 N ATOM 819 CZ ARG A 55 25.136 3.876 51.570 1.00 1.00 C ATOM 820 NH1 ARG A 55 26.155 4.652 51.822 1.00 1.00 N ATOM 821 NH2 ARG A 55 24.450 3.362 52.554 1.00 1.00 N ATOM 0 H ARG A 55 21.325 4.014 46.522 1.00 1.00 H new ATOM 0 HA ARG A 55 22.557 3.208 49.092 1.00 1.00 H new ATOM 0 HB2 ARG A 55 23.191 5.596 47.309 1.00 1.00 H new ATOM 0 HB3 ARG A 55 23.531 5.620 49.028 1.00 1.00 H new ATOM 0 HG2 ARG A 55 24.441 3.135 47.652 1.00 1.00 H new ATOM 0 HG3 ARG A 55 25.243 4.590 47.094 1.00 1.00 H new ATOM 0 HD2 ARG A 55 26.456 3.602 49.032 1.00 1.00 H new ATOM 0 HD3 ARG A 55 25.845 5.196 49.428 1.00 1.00 H new ATOM 0 HE ARG A 55 24.000 3.002 50.128 1.00 1.00 H new ATOM 0 HH11 ARG A 55 26.691 5.055 51.054 1.00 1.00 H new ATOM 0 HH12 ARG A 55 26.415 4.855 52.787 1.00 1.00 H new ATOM 0 HH21 ARG A 55 23.653 2.756 52.358 1.00 1.00 H new ATOM 0 HH22 ARG A 55 24.711 3.566 53.519 1.00 1.00 H new ATOM 835 N LYS A 56 20.204 5.304 48.210 1.00 1.00 N ATOM 836 CA LYS A 56 19.052 6.050 48.703 1.00 1.00 C ATOM 837 C LYS A 56 17.909 5.100 49.044 1.00 1.00 C ATOM 838 O LYS A 56 17.095 5.384 49.923 1.00 1.00 O ATOM 839 CB LYS A 56 18.580 7.059 47.649 1.00 1.00 C ATOM 840 CG LYS A 56 19.772 7.572 46.826 1.00 1.00 C ATOM 841 CD LYS A 56 20.807 8.239 47.742 1.00 1.00 C ATOM 842 CE LYS A 56 20.171 9.427 48.468 1.00 1.00 C ATOM 843 NZ LYS A 56 19.616 8.974 49.775 1.00 1.00 N ATOM 0 H LYS A 56 20.271 5.247 47.194 1.00 1.00 H new ATOM 0 HA LYS A 56 19.352 6.585 49.604 1.00 1.00 H new ATOM 0 HB2 LYS A 56 17.849 6.591 46.990 1.00 1.00 H new ATOM 0 HB3 LYS A 56 18.079 7.896 48.136 1.00 1.00 H new ATOM 0 HG2 LYS A 56 20.233 6.744 46.287 1.00 1.00 H new ATOM 0 HG3 LYS A 56 19.426 8.285 46.078 1.00 1.00 H new ATOM 0 HD2 LYS A 56 21.183 7.517 48.467 1.00 1.00 H new ATOM 0 HD3 LYS A 56 21.662 8.575 47.155 1.00 1.00 H new ATOM 0 HE2 LYS A 56 20.914 10.209 48.628 1.00 1.00 H new ATOM 0 HE3 LYS A 56 19.380 9.860 47.856 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 19.496 9.794 50.404 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 18.694 8.517 49.621 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 20.270 8.294 50.213 1.00 1.00 H new ATOM 857 N LYS A 57 17.854 3.971 48.344 1.00 1.00 N ATOM 858 CA LYS A 57 16.806 2.987 48.583 1.00 1.00 C ATOM 859 C LYS A 57 17.269 1.949 49.603 1.00 1.00 C ATOM 860 O LYS A 57 17.014 0.755 49.449 1.00 1.00 O ATOM 861 CB LYS A 57 16.436 2.290 47.273 1.00 1.00 C ATOM 862 CG LYS A 57 15.576 3.230 46.424 1.00 1.00 C ATOM 863 CD LYS A 57 15.822 2.953 44.939 1.00 1.00 C ATOM 864 CE LYS A 57 15.442 1.506 44.619 1.00 1.00 C ATOM 865 NZ LYS A 57 14.047 1.247 45.074 1.00 1.00 N ATOM 0 H LYS A 57 18.518 3.717 47.612 1.00 1.00 H new ATOM 0 HA LYS A 57 15.931 3.503 48.978 1.00 1.00 H new ATOM 0 HB2 LYS A 57 17.338 2.013 46.728 1.00 1.00 H new ATOM 0 HB3 LYS A 57 15.892 1.368 47.479 1.00 1.00 H new ATOM 0 HG2 LYS A 57 14.522 3.087 46.661 1.00 1.00 H new ATOM 0 HG3 LYS A 57 15.817 4.268 46.655 1.00 1.00 H new ATOM 0 HD2 LYS A 57 15.234 3.638 44.328 1.00 1.00 H new ATOM 0 HD3 LYS A 57 16.870 3.127 44.694 1.00 1.00 H new ATOM 0 HE2 LYS A 57 15.526 1.325 43.547 1.00 1.00 H new ATOM 0 HE3 LYS A 57 16.130 0.820 45.113 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 13.668 0.416 44.577 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 14.043 1.069 46.099 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 13.454 2.075 44.865 1.00 1.00 H new ATOM 879 N GLY A 58 17.952 2.416 50.643 1.00 1.00 N ATOM 880 CA GLY A 58 18.448 1.520 51.681 1.00 1.00 C ATOM 881 C GLY A 58 17.337 1.156 52.661 1.00 1.00 C ATOM 882 O GLY A 58 17.291 0.038 53.176 1.00 1.00 O ATOM 0 H GLY A 58 18.173 3.401 50.789 1.00 1.00 H new ATOM 0 HA2 GLY A 58 18.848 0.614 51.225 1.00 1.00 H new ATOM 0 HA3 GLY A 58 19.269 1.996 52.216 1.00 1.00 H new