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 43 THR OG1 : rot -114:sc= 0.262 USER MOD Set 1.2: A 44 THR OG1 : rot 119:sc= -1.46! 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 46 ASN : amide:sc= -6.71! C(o=-6.7!,f=-9.5!) USER MOD Single : A 52 THR OG1 : rot 30:sc= 0.969 USER MOD Single : A 56 LYS NZ :NH3+ 158:sc= -0.967 (180deg=-1.84!) USER MOD Single : A 57 LYS NZ :NH3+ -126:sc= -0.372 (180deg=-5.68!) USER MOD ----------------------------------------------------------------- ATOM 398 N ALA A 29 39.524 -4.855 17.347 1.00 1.00 N ATOM 399 CA ALA A 29 39.845 -3.504 17.794 1.00 1.00 C ATOM 400 C ALA A 29 41.051 -3.519 18.727 1.00 1.00 C ATOM 401 O ALA A 29 40.965 -3.998 19.859 1.00 1.00 O ATOM 402 CB ALA A 29 38.647 -2.893 18.520 1.00 1.00 C ATOM 0 HA ALA A 29 40.084 -2.902 16.917 1.00 1.00 H new ATOM 0 HB1 ALA A 29 38.897 -1.885 18.850 1.00 1.00 H new ATOM 0 HB2 ALA A 29 37.793 -2.852 17.843 1.00 1.00 H new ATOM 0 HB3 ALA A 29 38.395 -3.506 19.386 1.00 1.00 H new ATOM 408 N LEU A 30 42.172 -2.992 18.242 1.00 1.00 N ATOM 409 CA LEU A 30 43.395 -2.945 19.037 1.00 1.00 C ATOM 410 C LEU A 30 43.735 -1.505 19.408 1.00 1.00 C ATOM 411 O LEU A 30 44.901 -1.119 19.411 1.00 1.00 O ATOM 412 CB LEU A 30 44.553 -3.555 18.245 1.00 1.00 C ATOM 413 CG LEU A 30 44.146 -4.934 17.721 1.00 1.00 C ATOM 414 CD1 LEU A 30 45.303 -5.542 16.928 1.00 1.00 C ATOM 415 CD2 LEU A 30 43.804 -5.847 18.902 1.00 1.00 C ATOM 0 H LEU A 30 42.259 -2.593 17.307 1.00 1.00 H new ATOM 0 HA LEU A 30 43.237 -3.517 19.951 1.00 1.00 H new ATOM 0 HB2 LEU A 30 44.821 -2.903 17.413 1.00 1.00 H new ATOM 0 HB3 LEU A 30 45.435 -3.642 18.879 1.00 1.00 H new ATOM 0 HG LEU A 30 43.275 -4.833 17.073 1.00 1.00 H new ATOM 0 HD11 LEU A 30 45.012 -6.524 16.555 1.00 1.00 H new ATOM 0 HD12 LEU A 30 45.549 -4.893 16.087 1.00 1.00 H new ATOM 0 HD13 LEU A 30 46.174 -5.643 17.575 1.00 1.00 H new ATOM 0 HD21 LEU A 30 43.514 -6.830 18.530 1.00 1.00 H new ATOM 0 HD22 LEU A 30 44.675 -5.947 19.549 1.00 1.00 H new ATOM 0 HD23 LEU A 30 42.979 -5.415 19.469 1.00 1.00 H new ATOM 427 N ILE A 31 42.703 -0.725 19.721 1.00 1.00 N ATOM 428 CA ILE A 31 42.867 0.683 20.103 1.00 1.00 C ATOM 429 C ILE A 31 41.503 1.374 20.151 1.00 1.00 C ATOM 430 O ILE A 31 41.238 2.165 21.056 1.00 1.00 O ATOM 431 CB ILE A 31 43.821 1.426 19.131 1.00 1.00 C ATOM 432 CG1 ILE A 31 45.131 1.773 19.866 1.00 1.00 C ATOM 433 CG2 ILE A 31 43.186 2.724 18.590 1.00 1.00 C ATOM 434 CD1 ILE A 31 44.885 2.852 20.929 1.00 1.00 C ATOM 0 H ILE A 31 41.734 -1.044 19.718 1.00 1.00 H new ATOM 0 HA ILE A 31 43.317 0.716 21.095 1.00 1.00 H new ATOM 0 HB ILE A 31 44.019 0.767 18.286 1.00 1.00 H new ATOM 0 HG12 ILE A 31 45.538 0.878 20.336 1.00 1.00 H new ATOM 0 HG13 ILE A 31 45.874 2.123 19.150 1.00 1.00 H new ATOM 0 HG21 ILE A 31 43.884 3.216 17.913 1.00 1.00 H new ATOM 0 HG22 ILE A 31 42.268 2.484 18.053 1.00 1.00 H new ATOM 0 HG23 ILE A 31 42.956 3.391 19.421 1.00 1.00 H new ATOM 0 HD11 ILE A 31 45.822 3.083 21.437 1.00 1.00 H new ATOM 0 HD12 ILE A 31 44.500 3.753 20.451 1.00 1.00 H new ATOM 0 HD13 ILE A 31 44.159 2.488 21.656 1.00 1.00 H new ATOM 446 N PRO A 32 40.637 1.102 19.201 1.00 1.00 N ATOM 447 CA PRO A 32 39.282 1.726 19.152 1.00 1.00 C ATOM 448 C PRO A 32 38.407 1.282 20.322 1.00 1.00 C ATOM 449 O PRO A 32 37.348 1.857 20.571 1.00 1.00 O ATOM 450 CB PRO A 32 38.691 1.252 17.815 1.00 1.00 C ATOM 451 CG PRO A 32 39.833 0.673 17.044 1.00 1.00 C ATOM 452 CD PRO A 32 40.838 0.179 18.076 1.00 1.00 C ATOM 0 HA PRO A 32 39.335 2.812 19.228 1.00 1.00 H new ATOM 0 HB2 PRO A 32 37.911 0.508 17.975 1.00 1.00 H new ATOM 0 HB3 PRO A 32 38.235 2.081 17.274 1.00 1.00 H new ATOM 0 HG2 PRO A 32 39.497 -0.144 16.406 1.00 1.00 H new ATOM 0 HG3 PRO A 32 40.282 1.422 16.392 1.00 1.00 H new ATOM 0 HD2 PRO A 32 40.647 -0.855 18.363 1.00 1.00 H new ATOM 0 HD3 PRO A 32 41.859 0.221 17.697 1.00 1.00 H new ATOM 460 N ALA A 33 38.859 0.254 21.034 1.00 1.00 N ATOM 461 CA ALA A 33 38.110 -0.259 22.176 1.00 1.00 C ATOM 462 C ALA A 33 38.313 0.637 23.392 1.00 1.00 C ATOM 463 O ALA A 33 37.415 0.790 24.220 1.00 1.00 O ATOM 464 CB ALA A 33 38.568 -1.681 22.506 1.00 1.00 C ATOM 0 H ALA A 33 39.733 -0.237 20.843 1.00 1.00 H new ATOM 0 HA ALA A 33 37.051 -0.270 21.918 1.00 1.00 H new ATOM 0 HB1 ALA A 33 38.004 -2.056 23.360 1.00 1.00 H new ATOM 0 HB2 ALA A 33 38.396 -2.327 21.645 1.00 1.00 H new ATOM 0 HB3 ALA A 33 39.631 -1.674 22.748 1.00 1.00 H new ATOM 470 N ILE A 34 39.499 1.228 23.493 1.00 1.00 N ATOM 471 CA ILE A 34 39.810 2.110 24.612 1.00 1.00 C ATOM 472 C ILE A 34 39.216 3.494 24.377 1.00 1.00 C ATOM 473 O ILE A 34 38.973 4.246 25.322 1.00 1.00 O ATOM 474 CB ILE A 34 41.325 2.224 24.782 1.00 1.00 C ATOM 475 CG1 ILE A 34 41.864 0.939 25.415 1.00 1.00 C ATOM 476 CG2 ILE A 34 41.649 3.413 25.689 1.00 1.00 C ATOM 477 CD1 ILE A 34 43.229 0.606 24.812 1.00 1.00 C ATOM 0 H ILE A 34 40.256 1.114 22.819 1.00 1.00 H new ATOM 0 HA ILE A 34 39.376 1.688 25.518 1.00 1.00 H new ATOM 0 HB ILE A 34 41.790 2.373 23.808 1.00 1.00 H new ATOM 0 HG12 ILE A 34 41.952 1.062 26.494 1.00 1.00 H new ATOM 0 HG13 ILE A 34 41.169 0.117 25.243 1.00 1.00 H new ATOM 0 HG21 ILE A 34 42.729 3.494 25.810 1.00 1.00 H new ATOM 0 HG22 ILE A 34 41.264 4.329 25.240 1.00 1.00 H new ATOM 0 HG23 ILE A 34 41.185 3.264 26.664 1.00 1.00 H new ATOM 0 HD11 ILE A 34 43.613 -0.309 25.263 1.00 1.00 H new ATOM 0 HD12 ILE A 34 43.127 0.465 23.736 1.00 1.00 H new ATOM 0 HD13 ILE A 34 43.922 1.424 25.006 1.00 1.00 H new ATOM 489 N TYR A 35 38.983 3.823 23.110 1.00 1.00 N ATOM 490 CA TYR A 35 38.415 5.119 22.760 1.00 1.00 C ATOM 491 C TYR A 35 37.046 5.293 23.410 1.00 1.00 C ATOM 492 O TYR A 35 36.817 6.250 24.150 1.00 1.00 O ATOM 493 CB TYR A 35 38.282 5.235 21.240 1.00 1.00 C ATOM 494 CG TYR A 35 39.016 6.466 20.762 1.00 1.00 C ATOM 495 CD1 TYR A 35 38.686 7.722 21.286 1.00 1.00 C ATOM 496 CD2 TYR A 35 40.025 6.352 19.798 1.00 1.00 C ATOM 497 CE1 TYR A 35 39.365 8.865 20.845 1.00 1.00 C ATOM 498 CE2 TYR A 35 40.703 7.495 19.357 1.00 1.00 C ATOM 499 CZ TYR A 35 40.373 8.750 19.880 1.00 1.00 C ATOM 500 OH TYR A 35 41.042 9.877 19.444 1.00 1.00 O ATOM 0 H TYR A 35 39.177 3.215 22.315 1.00 1.00 H new ATOM 0 HA TYR A 35 39.080 5.901 23.126 1.00 1.00 H new ATOM 0 HB2 TYR A 35 38.690 4.346 20.760 1.00 1.00 H new ATOM 0 HB3 TYR A 35 37.230 5.294 20.960 1.00 1.00 H new ATOM 0 HD1 TYR A 35 37.908 7.809 22.030 1.00 1.00 H new ATOM 0 HD2 TYR A 35 40.280 5.383 19.395 1.00 1.00 H new ATOM 0 HE1 TYR A 35 39.111 9.834 21.249 1.00 1.00 H new ATOM 0 HE2 TYR A 35 41.481 7.408 18.613 1.00 1.00 H new ATOM 0 HH TYR A 35 41.711 9.622 18.775 1.00 1.00 H new ATOM 510 N MET A 36 36.141 4.361 23.130 1.00 1.00 N ATOM 511 CA MET A 36 34.799 4.420 23.695 1.00 1.00 C ATOM 512 C MET A 36 34.855 4.276 25.211 1.00 1.00 C ATOM 513 O MET A 36 34.197 5.019 25.941 1.00 1.00 O ATOM 514 CB MET A 36 33.936 3.303 23.106 1.00 1.00 C ATOM 515 CG MET A 36 33.810 3.502 21.595 1.00 1.00 C ATOM 516 SD MET A 36 32.062 3.642 21.147 1.00 1.00 S ATOM 517 CE MET A 36 31.963 5.448 21.188 1.00 1.00 C ATOM 0 H MET A 36 36.311 3.562 22.520 1.00 1.00 H new ATOM 0 HA MET A 36 34.360 5.386 23.447 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.383 2.332 23.320 1.00 1.00 H new ATOM 0 HB3 MET A 36 32.949 3.309 23.568 1.00 1.00 H new ATOM 0 HG2 MET A 36 34.347 4.400 21.290 1.00 1.00 H new ATOM 0 HG3 MET A 36 34.265 2.663 21.068 1.00 1.00 H new ATOM 0 HE1 MET A 36 30.950 5.763 20.937 1.00 1.00 H new ATOM 0 HE2 MET A 36 32.217 5.804 22.187 1.00 1.00 H new ATOM 0 HE3 MET A 36 32.663 5.867 20.465 1.00 1.00 H new ATOM 527 N LEU A 37 35.649 3.320 25.680 1.00 1.00 N ATOM 528 CA LEU A 37 35.789 3.088 27.111 1.00 1.00 C ATOM 529 C LEU A 37 36.177 4.379 27.824 1.00 1.00 C ATOM 530 O LEU A 37 36.157 4.452 29.053 1.00 1.00 O ATOM 531 CB LEU A 37 36.856 2.021 27.365 1.00 1.00 C ATOM 532 CG LEU A 37 36.274 0.915 28.248 1.00 1.00 C ATOM 533 CD1 LEU A 37 35.205 0.147 27.469 1.00 1.00 C ATOM 534 CD2 LEU A 37 37.392 -0.046 28.660 1.00 1.00 C ATOM 0 H LEU A 37 36.203 2.696 25.093 1.00 1.00 H new ATOM 0 HA LEU A 37 34.832 2.743 27.501 1.00 1.00 H new ATOM 0 HB2 LEU A 37 37.199 1.602 26.419 1.00 1.00 H new ATOM 0 HB3 LEU A 37 37.724 2.468 27.849 1.00 1.00 H new ATOM 0 HG LEU A 37 35.826 1.358 29.137 1.00 1.00 H new ATOM 0 HD11 LEU A 37 34.791 -0.640 28.099 1.00 1.00 H new ATOM 0 HD12 LEU A 37 34.409 0.830 27.173 1.00 1.00 H new ATOM 0 HD13 LEU A 37 35.652 -0.297 26.579 1.00 1.00 H new ATOM 0 HD21 LEU A 37 36.980 -0.835 29.289 1.00 1.00 H new ATOM 0 HD22 LEU A 37 37.838 -0.488 27.769 1.00 1.00 H new ATOM 0 HD23 LEU A 37 38.155 0.500 29.215 1.00 1.00 H new ATOM 546 N VAL A 38 36.530 5.395 27.041 1.00 1.00 N ATOM 547 CA VAL A 38 36.925 6.683 27.600 1.00 1.00 C ATOM 548 C VAL A 38 35.849 7.734 27.341 1.00 1.00 C ATOM 549 O VAL A 38 35.871 8.816 27.928 1.00 1.00 O ATOM 550 CB VAL A 38 38.245 7.139 26.975 1.00 1.00 C ATOM 551 CG1 VAL A 38 38.545 8.576 27.407 1.00 1.00 C ATOM 552 CG2 VAL A 38 39.375 6.221 27.447 1.00 1.00 C ATOM 0 H VAL A 38 36.550 5.351 26.022 1.00 1.00 H new ATOM 0 HA VAL A 38 37.052 6.567 28.676 1.00 1.00 H new ATOM 0 HB VAL A 38 38.167 7.094 25.889 1.00 1.00 H new ATOM 0 HG11 VAL A 38 39.485 8.901 26.962 1.00 1.00 H new ATOM 0 HG12 VAL A 38 37.740 9.232 27.074 1.00 1.00 H new ATOM 0 HG13 VAL A 38 38.623 8.621 28.493 1.00 1.00 H new ATOM 0 HG21 VAL A 38 40.316 6.545 27.003 1.00 1.00 H new ATOM 0 HG22 VAL A 38 39.452 6.267 28.533 1.00 1.00 H new ATOM 0 HG23 VAL A 38 39.163 5.196 27.142 1.00 1.00 H new ATOM 562 N PHE A 39 34.910 7.409 26.458 1.00 1.00 N ATOM 563 CA PHE A 39 33.832 8.335 26.129 1.00 1.00 C ATOM 564 C PHE A 39 32.608 8.066 26.998 1.00 1.00 C ATOM 565 O PHE A 39 31.897 8.992 27.390 1.00 1.00 O ATOM 566 CB PHE A 39 33.453 8.189 24.654 1.00 1.00 C ATOM 567 CG PHE A 39 32.943 9.511 24.132 1.00 1.00 C ATOM 568 CD1 PHE A 39 33.838 10.558 23.884 1.00 1.00 C ATOM 569 CD2 PHE A 39 31.575 9.690 23.894 1.00 1.00 C ATOM 570 CE1 PHE A 39 33.366 11.784 23.399 1.00 1.00 C ATOM 571 CE2 PHE A 39 31.102 10.915 23.409 1.00 1.00 C ATOM 572 CZ PHE A 39 31.998 11.962 23.163 1.00 1.00 C ATOM 0 H PHE A 39 34.873 6.519 25.961 1.00 1.00 H new ATOM 0 HA PHE A 39 34.181 9.350 26.318 1.00 1.00 H new ATOM 0 HB2 PHE A 39 34.319 7.867 24.075 1.00 1.00 H new ATOM 0 HB3 PHE A 39 32.688 7.421 24.538 1.00 1.00 H new ATOM 0 HD1 PHE A 39 34.893 10.420 24.067 1.00 1.00 H new ATOM 0 HD2 PHE A 39 30.884 8.882 24.085 1.00 1.00 H new ATOM 0 HE1 PHE A 39 34.057 12.591 23.207 1.00 1.00 H new ATOM 0 HE2 PHE A 39 30.047 11.052 23.225 1.00 1.00 H new ATOM 0 HZ PHE A 39 31.633 12.908 22.791 1.00 1.00 H new ATOM 582 N LEU A 40 32.368 6.794 27.298 1.00 1.00 N ATOM 583 CA LEU A 40 31.226 6.414 28.122 1.00 1.00 C ATOM 584 C LEU A 40 31.634 6.284 29.585 1.00 1.00 C ATOM 585 O LEU A 40 30.790 6.312 30.480 1.00 1.00 O ATOM 586 CB LEU A 40 30.639 5.086 27.632 1.00 1.00 C ATOM 587 CG LEU A 40 31.721 4.001 27.636 1.00 1.00 C ATOM 588 CD1 LEU A 40 31.537 3.095 28.855 1.00 1.00 C ATOM 589 CD2 LEU A 40 31.601 3.162 26.363 1.00 1.00 C ATOM 0 H LEU A 40 32.945 6.013 26.985 1.00 1.00 H new ATOM 0 HA LEU A 40 30.471 7.196 28.037 1.00 1.00 H new ATOM 0 HB2 LEU A 40 29.810 4.787 28.273 1.00 1.00 H new ATOM 0 HB3 LEU A 40 30.237 5.206 26.626 1.00 1.00 H new ATOM 0 HG LEU A 40 32.704 4.471 27.678 1.00 1.00 H new ATOM 0 HD11 LEU A 40 32.308 2.324 28.855 1.00 1.00 H new ATOM 0 HD12 LEU A 40 31.618 3.689 29.765 1.00 1.00 H new ATOM 0 HD13 LEU A 40 30.554 2.625 28.814 1.00 1.00 H new ATOM 0 HD21 LEU A 40 32.370 2.389 26.363 1.00 1.00 H new ATOM 0 HD22 LEU A 40 30.617 2.695 26.326 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.731 3.803 25.491 1.00 1.00 H new ATOM 601 N LEU A 41 32.934 6.141 29.822 1.00 1.00 N ATOM 602 CA LEU A 41 33.441 6.006 31.183 1.00 1.00 C ATOM 603 C LEU A 41 32.727 6.975 32.121 1.00 1.00 C ATOM 604 O LEU A 41 32.179 6.571 33.146 1.00 1.00 O ATOM 605 CB LEU A 41 34.945 6.282 31.209 1.00 1.00 C ATOM 606 CG LEU A 41 35.671 5.102 31.856 1.00 1.00 C ATOM 607 CD1 LEU A 41 37.178 5.367 31.855 1.00 1.00 C ATOM 608 CD2 LEU A 41 35.185 4.934 33.298 1.00 1.00 C ATOM 0 H LEU A 41 33.650 6.116 29.096 1.00 1.00 H new ATOM 0 HA LEU A 41 33.253 4.987 31.521 1.00 1.00 H new ATOM 0 HB2 LEU A 41 35.314 6.438 30.195 1.00 1.00 H new ATOM 0 HB3 LEU A 41 35.148 7.197 31.766 1.00 1.00 H new ATOM 0 HG LEU A 41 35.461 4.193 31.292 1.00 1.00 H new ATOM 0 HD11 LEU A 41 37.696 4.526 32.316 1.00 1.00 H new ATOM 0 HD12 LEU A 41 37.525 5.488 30.829 1.00 1.00 H new ATOM 0 HD13 LEU A 41 37.388 6.276 32.419 1.00 1.00 H new ATOM 0 HD21 LEU A 41 35.702 4.093 33.760 1.00 1.00 H new ATOM 0 HD22 LEU A 41 35.395 5.843 33.861 1.00 1.00 H new ATOM 0 HD23 LEU A 41 34.111 4.746 33.301 1.00 1.00 H new ATOM 620 N GLY A 42 32.738 8.255 31.762 1.00 1.00 N ATOM 621 CA GLY A 42 32.088 9.272 32.581 1.00 1.00 C ATOM 622 C GLY A 42 31.997 10.597 31.831 1.00 1.00 C ATOM 623 O GLY A 42 32.378 11.643 32.355 1.00 1.00 O ATOM 0 H GLY A 42 33.186 8.610 30.917 1.00 1.00 H new ATOM 0 HA2 GLY A 42 31.089 8.937 32.859 1.00 1.00 H new ATOM 0 HA3 GLY A 42 32.646 9.411 33.507 1.00 1.00 H new ATOM 627 N THR A 43 31.488 10.544 30.604 1.00 1.00 N ATOM 628 CA THR A 43 31.350 11.747 29.791 1.00 1.00 C ATOM 629 C THR A 43 29.992 11.771 29.097 1.00 1.00 C ATOM 630 O THR A 43 29.230 12.727 29.236 1.00 1.00 O ATOM 631 CB THR A 43 32.461 11.799 28.740 1.00 1.00 C ATOM 632 OG1 THR A 43 31.940 11.393 27.482 1.00 1.00 O ATOM 633 CG2 THR A 43 33.601 10.863 29.148 1.00 1.00 C ATOM 0 H THR A 43 31.166 9.687 30.153 1.00 1.00 H new ATOM 0 HA THR A 43 31.428 12.615 30.446 1.00 1.00 H new ATOM 0 HB THR A 43 32.841 12.818 28.666 1.00 1.00 H new ATOM 0 HG1 THR A 43 32.357 10.548 27.212 1.00 1.00 H new ATOM 0 HG21 THR A 43 34.390 10.902 28.397 1.00 1.00 H new ATOM 0 HG22 THR A 43 34.001 11.176 30.112 1.00 1.00 H new ATOM 0 HG23 THR A 43 33.224 9.843 29.225 1.00 1.00 H new ATOM 641 N THR A 44 29.696 10.712 28.350 1.00 1.00 N ATOM 642 CA THR A 44 28.426 10.622 27.638 1.00 1.00 C ATOM 643 C THR A 44 27.346 10.033 28.541 1.00 1.00 C ATOM 644 O THR A 44 26.924 10.662 29.511 1.00 1.00 O ATOM 645 CB THR A 44 28.588 9.750 26.391 1.00 1.00 C ATOM 646 OG1 THR A 44 29.596 10.305 25.557 1.00 1.00 O ATOM 647 CG2 THR A 44 27.264 9.696 25.627 1.00 1.00 C ATOM 0 H THR A 44 30.313 9.910 28.222 1.00 1.00 H new ATOM 0 HA THR A 44 28.124 11.626 27.340 1.00 1.00 H new ATOM 0 HB THR A 44 28.874 8.741 26.687 1.00 1.00 H new ATOM 0 HG1 THR A 44 30.324 9.658 25.450 1.00 1.00 H new ATOM 0 HG21 THR A 44 27.381 9.075 24.739 1.00 1.00 H new ATOM 0 HG22 THR A 44 26.491 9.271 26.268 1.00 1.00 H new ATOM 0 HG23 THR A 44 26.975 10.704 25.329 1.00 1.00 H new ATOM 655 N GLY A 45 26.904 8.822 28.217 1.00 1.00 N ATOM 656 CA GLY A 45 25.874 8.159 29.007 1.00 1.00 C ATOM 657 C GLY A 45 26.439 7.671 30.337 1.00 1.00 C ATOM 658 O GLY A 45 26.030 8.134 31.403 1.00 1.00 O ATOM 0 H GLY A 45 27.240 8.283 27.419 1.00 1.00 H new ATOM 0 HA2 GLY A 45 25.049 8.848 29.188 1.00 1.00 H new ATOM 0 HA3 GLY A 45 25.468 7.316 28.448 1.00 1.00 H new ATOM 662 N ASN A 46 27.378 6.735 30.267 1.00 1.00 N ATOM 663 CA ASN A 46 27.992 6.192 31.473 1.00 1.00 C ATOM 664 C ASN A 46 26.934 5.578 32.384 1.00 1.00 C ATOM 665 O ASN A 46 26.043 6.273 32.872 1.00 1.00 O ATOM 666 CB ASN A 46 28.736 7.298 32.224 1.00 1.00 C ATOM 667 CG ASN A 46 29.055 8.448 31.275 1.00 1.00 C ATOM 668 OD1 ASN A 46 29.329 8.223 30.096 1.00 1.00 O ATOM 669 ND2 ASN A 46 29.040 9.673 31.722 1.00 1.00 N ATOM 0 H ASN A 46 27.729 6.339 29.395 1.00 1.00 H new ATOM 0 HA ASN A 46 28.697 5.414 31.180 1.00 1.00 H new ATOM 0 HB2 ASN A 46 28.128 7.658 33.054 1.00 1.00 H new ATOM 0 HB3 ASN A 46 29.657 6.902 32.652 1.00 1.00 H new ATOM 0 HD21 ASN A 46 29.256 10.448 31.094 1.00 1.00 H new ATOM 0 HD22 ASN A 46 28.813 9.857 32.699 1.00 1.00 H new ATOM 683 N LEU A 48 24.498 4.152 31.720 1.00 1.00 N ATOM 684 CA LEU A 48 23.274 4.010 30.940 1.00 1.00 C ATOM 685 C LEU A 48 23.560 3.303 29.619 1.00 1.00 C ATOM 686 O LEU A 48 22.796 2.439 29.188 1.00 1.00 O ATOM 687 CB LEU A 48 22.668 5.387 30.664 1.00 1.00 C ATOM 688 CG LEU A 48 21.214 5.411 31.138 1.00 1.00 C ATOM 689 CD1 LEU A 48 20.618 6.797 30.890 1.00 1.00 C ATOM 690 CD2 LEU A 48 20.409 4.365 30.363 1.00 1.00 C ATOM 0 HA LEU A 48 22.567 3.411 31.514 1.00 1.00 H new ATOM 0 HB2 LEU A 48 23.242 6.158 31.178 1.00 1.00 H new ATOM 0 HB3 LEU A 48 22.718 5.611 29.598 1.00 1.00 H new ATOM 0 HG LEU A 48 21.176 5.185 32.204 1.00 1.00 H new ATOM 0 HD11 LEU A 48 19.582 6.813 31.228 1.00 1.00 H new ATOM 0 HD12 LEU A 48 21.191 7.543 31.440 1.00 1.00 H new ATOM 0 HD13 LEU A 48 20.656 7.024 29.825 1.00 1.00 H new ATOM 0 HD21 LEU A 48 19.372 4.381 30.700 1.00 1.00 H new ATOM 0 HD22 LEU A 48 20.448 4.592 29.298 1.00 1.00 H new ATOM 0 HD23 LEU A 48 20.833 3.376 30.539 1.00 1.00 H new ATOM 702 N VAL A 49 24.664 3.676 28.981 1.00 1.00 N ATOM 703 CA VAL A 49 25.041 3.071 27.708 1.00 1.00 C ATOM 704 C VAL A 49 25.244 1.568 27.870 1.00 1.00 C ATOM 705 O VAL A 49 25.234 0.822 26.891 1.00 1.00 O ATOM 706 CB VAL A 49 26.330 3.709 27.188 1.00 1.00 C ATOM 707 CG1 VAL A 49 26.890 2.866 26.041 1.00 1.00 C ATOM 708 CG2 VAL A 49 26.030 5.121 26.682 1.00 1.00 C ATOM 0 H VAL A 49 25.310 4.389 29.321 1.00 1.00 H new ATOM 0 HA VAL A 49 24.237 3.243 26.992 1.00 1.00 H new ATOM 0 HB VAL A 49 27.062 3.758 27.994 1.00 1.00 H new ATOM 0 HG11 VAL A 49 27.809 3.321 25.670 1.00 1.00 H new ATOM 0 HG12 VAL A 49 27.103 1.859 26.400 1.00 1.00 H new ATOM 0 HG13 VAL A 49 26.158 2.817 25.235 1.00 1.00 H new ATOM 0 HG21 VAL A 49 26.948 5.577 26.311 1.00 1.00 H new ATOM 0 HG22 VAL A 49 25.298 5.071 25.876 1.00 1.00 H new ATOM 0 HG23 VAL A 49 25.630 5.723 27.498 1.00 1.00 H new ATOM 718 N LEU A 50 25.427 1.130 29.112 1.00 1.00 N ATOM 719 CA LEU A 50 25.633 -0.286 29.389 1.00 1.00 C ATOM 720 C LEU A 50 24.304 -0.969 29.701 1.00 1.00 C ATOM 721 O LEU A 50 24.185 -2.190 29.610 1.00 1.00 O ATOM 722 CB LEU A 50 26.585 -0.454 30.575 1.00 1.00 C ATOM 723 CG LEU A 50 27.869 0.335 30.314 1.00 1.00 C ATOM 724 CD1 LEU A 50 27.880 1.594 31.183 1.00 1.00 C ATOM 725 CD2 LEU A 50 29.080 -0.534 30.660 1.00 1.00 C ATOM 0 H LEU A 50 25.437 1.731 29.936 1.00 1.00 H new ATOM 0 HA LEU A 50 26.070 -0.750 28.505 1.00 1.00 H new ATOM 0 HB2 LEU A 50 26.109 -0.102 31.490 1.00 1.00 H new ATOM 0 HB3 LEU A 50 26.817 -1.509 30.722 1.00 1.00 H new ATOM 0 HG LEU A 50 27.914 0.619 29.263 1.00 1.00 H new ATOM 0 HD11 LEU A 50 28.795 2.156 30.997 1.00 1.00 H new ATOM 0 HD12 LEU A 50 27.017 2.213 30.937 1.00 1.00 H new ATOM 0 HD13 LEU A 50 27.836 1.311 32.235 1.00 1.00 H new ATOM 0 HD21 LEU A 50 29.996 0.027 30.474 1.00 1.00 H new ATOM 0 HD22 LEU A 50 29.035 -0.818 31.711 1.00 1.00 H new ATOM 0 HD23 LEU A 50 29.073 -1.431 30.041 1.00 1.00 H new ATOM 737 N TRP A 51 23.308 -0.171 30.072 1.00 1.00 N ATOM 738 CA TRP A 51 21.991 -0.709 30.395 1.00 1.00 C ATOM 739 C TRP A 51 21.348 -1.328 29.159 1.00 1.00 C ATOM 740 O TRP A 51 20.601 -2.302 29.260 1.00 1.00 O ATOM 741 CB TRP A 51 21.092 0.403 30.938 1.00 1.00 C ATOM 742 CG TRP A 51 19.879 0.531 30.073 1.00 1.00 C ATOM 743 CD1 TRP A 51 19.852 1.120 28.856 1.00 1.00 C ATOM 744 CD2 TRP A 51 18.522 0.072 30.336 1.00 1.00 C ATOM 745 NE1 TRP A 51 18.564 1.051 28.355 1.00 1.00 N ATOM 746 CE2 TRP A 51 17.708 0.414 29.230 1.00 1.00 C ATOM 747 CE3 TRP A 51 17.923 -0.603 31.417 1.00 1.00 C ATOM 748 CZ2 TRP A 51 16.349 0.099 29.197 1.00 1.00 C ATOM 749 CZ3 TRP A 51 16.556 -0.921 31.386 1.00 1.00 C ATOM 750 CH2 TRP A 51 15.770 -0.571 30.278 1.00 1.00 C ATOM 0 H TRP A 51 23.386 0.843 30.156 1.00 1.00 H new ATOM 0 HA TRP A 51 22.111 -1.482 31.154 1.00 1.00 H new ATOM 0 HB2 TRP A 51 20.798 0.179 31.964 1.00 1.00 H new ATOM 0 HB3 TRP A 51 21.637 1.347 30.961 1.00 1.00 H new ATOM 0 HD1 TRP A 51 20.697 1.570 28.357 1.00 1.00 H new ATOM 0 HE1 TRP A 51 18.282 1.425 27.449 1.00 1.00 H new ATOM 0 HE3 TRP A 51 18.519 -0.878 32.275 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 15.749 0.371 28.342 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 16.107 -1.438 32.221 1.00 1.00 H new ATOM 0 HH2 TRP A 51 14.719 -0.819 30.260 1.00 1.00 H new ATOM 761 N THR A 52 21.641 -0.758 27.996 1.00 1.00 N ATOM 762 CA THR A 52 21.084 -1.263 26.746 1.00 1.00 C ATOM 763 C THR A 52 21.720 -2.600 26.379 1.00 1.00 C ATOM 764 O THR A 52 21.042 -3.511 25.905 1.00 1.00 O ATOM 765 CB THR A 52 21.326 -0.255 25.620 1.00 1.00 C ATOM 766 OG1 THR A 52 20.345 0.771 25.687 1.00 1.00 O ATOM 767 CG2 THR A 52 21.234 -0.965 24.269 1.00 1.00 C ATOM 0 H THR A 52 22.257 0.049 27.892 1.00 1.00 H new ATOM 0 HA THR A 52 20.012 -1.407 26.880 1.00 1.00 H new ATOM 0 HB THR A 52 22.318 0.183 25.730 1.00 1.00 H new ATOM 0 HG1 THR A 52 20.065 0.896 26.618 1.00 1.00 H new ATOM 0 HG21 THR A 52 21.406 -0.246 23.468 1.00 1.00 H new ATOM 0 HG22 THR A 52 21.987 -1.752 24.219 1.00 1.00 H new ATOM 0 HG23 THR A 52 20.243 -1.404 24.155 1.00 1.00 H new ATOM 775 N VAL A 53 23.026 -2.711 26.602 1.00 1.00 N ATOM 776 CA VAL A 53 23.742 -3.942 26.291 1.00 1.00 C ATOM 777 C VAL A 53 23.307 -5.066 27.225 1.00 1.00 C ATOM 778 O VAL A 53 23.431 -6.245 26.895 1.00 1.00 O ATOM 779 CB VAL A 53 25.249 -3.718 26.427 1.00 1.00 C ATOM 780 CG1 VAL A 53 26.000 -4.855 25.732 1.00 1.00 C ATOM 781 CG2 VAL A 53 25.626 -2.386 25.774 1.00 1.00 C ATOM 0 H VAL A 53 23.606 -1.969 26.994 1.00 1.00 H new ATOM 0 HA VAL A 53 23.508 -4.227 25.265 1.00 1.00 H new ATOM 0 HB VAL A 53 25.519 -3.697 27.483 1.00 1.00 H new ATOM 0 HG11 VAL A 53 27.074 -4.695 25.829 1.00 1.00 H new ATOM 0 HG12 VAL A 53 25.731 -5.805 26.195 1.00 1.00 H new ATOM 0 HG13 VAL A 53 25.731 -4.877 24.676 1.00 1.00 H new ATOM 0 HG21 VAL A 53 26.700 -2.225 25.870 1.00 1.00 H new ATOM 0 HG22 VAL A 53 25.355 -2.409 24.718 1.00 1.00 H new ATOM 0 HG23 VAL A 53 25.092 -1.574 26.268 1.00 1.00 H new ATOM 791 N PHE A 54 22.796 -4.694 28.394 1.00 1.00 N ATOM 792 CA PHE A 54 22.345 -5.679 29.369 1.00 1.00 C ATOM 793 C PHE A 54 20.851 -5.942 29.214 1.00 1.00 C ATOM 794 O PHE A 54 20.257 -6.687 29.993 1.00 1.00 O ATOM 795 CB PHE A 54 22.635 -5.184 30.787 1.00 1.00 C ATOM 796 CG PHE A 54 23.560 -6.153 31.480 1.00 1.00 C ATOM 797 CD1 PHE A 54 23.073 -7.386 31.932 1.00 1.00 C ATOM 798 CD2 PHE A 54 24.907 -5.821 31.672 1.00 1.00 C ATOM 799 CE1 PHE A 54 23.932 -8.285 32.575 1.00 1.00 C ATOM 800 CE2 PHE A 54 25.766 -6.720 32.316 1.00 1.00 C ATOM 801 CZ PHE A 54 25.278 -7.952 32.766 1.00 1.00 C ATOM 0 H PHE A 54 22.684 -3.724 28.688 1.00 1.00 H new ATOM 0 HA PHE A 54 22.886 -6.609 29.193 1.00 1.00 H new ATOM 0 HB2 PHE A 54 23.089 -4.194 30.752 1.00 1.00 H new ATOM 0 HB3 PHE A 54 21.705 -5.089 31.347 1.00 1.00 H new ATOM 0 HD1 PHE A 54 22.035 -7.643 31.784 1.00 1.00 H new ATOM 0 HD2 PHE A 54 25.284 -4.871 31.323 1.00 1.00 H new ATOM 0 HE1 PHE A 54 23.556 -9.236 32.924 1.00 1.00 H new ATOM 0 HE2 PHE A 54 26.804 -6.463 32.465 1.00 1.00 H new ATOM 0 HZ PHE A 54 25.941 -8.646 33.261 1.00 1.00 H new ATOM 811 N ARG A 55 20.248 -5.322 28.204 1.00 1.00 N ATOM 812 CA ARG A 55 18.821 -5.495 27.956 1.00 1.00 C ATOM 813 C ARG A 55 18.591 -6.460 26.796 1.00 1.00 C ATOM 814 O ARG A 55 17.847 -7.431 26.923 1.00 1.00 O ATOM 815 CB ARG A 55 18.180 -4.144 27.633 1.00 1.00 C ATOM 816 CG ARG A 55 17.882 -3.396 28.934 1.00 1.00 C ATOM 817 CD ARG A 55 16.445 -3.688 29.372 1.00 1.00 C ATOM 818 NE ARG A 55 16.100 -5.074 29.081 1.00 1.00 N ATOM 819 CZ ARG A 55 15.087 -5.674 29.697 1.00 1.00 C ATOM 820 NH1 ARG A 55 14.382 -5.022 30.580 1.00 1.00 N ATOM 821 NH2 ARG A 55 14.797 -6.916 29.419 1.00 1.00 N ATOM 0 H ARG A 55 20.721 -4.700 27.549 1.00 1.00 H new ATOM 0 HA ARG A 55 18.363 -5.909 28.854 1.00 1.00 H new ATOM 0 HB2 ARG A 55 18.848 -3.553 27.006 1.00 1.00 H new ATOM 0 HB3 ARG A 55 17.260 -4.292 27.067 1.00 1.00 H new ATOM 0 HG2 ARG A 55 18.581 -3.705 29.712 1.00 1.00 H new ATOM 0 HG3 ARG A 55 18.019 -2.324 28.790 1.00 1.00 H new ATOM 0 HD2 ARG A 55 16.337 -3.495 30.439 1.00 1.00 H new ATOM 0 HD3 ARG A 55 15.757 -3.019 28.856 1.00 1.00 H new ATOM 0 HE ARG A 55 16.646 -5.592 28.393 1.00 1.00 H new ATOM 0 HH11 ARG A 55 14.608 -4.052 30.798 1.00 1.00 H new ATOM 0 HH12 ARG A 55 13.604 -5.483 31.053 1.00 1.00 H new ATOM 0 HH21 ARG A 55 15.348 -7.426 28.729 1.00 1.00 H new ATOM 0 HH22 ARG A 55 14.019 -7.376 29.892 1.00 1.00 H new ATOM 835 N LYS A 56 19.236 -6.184 25.668 1.00 1.00 N ATOM 836 CA LYS A 56 19.093 -7.034 24.492 1.00 1.00 C ATOM 837 C LYS A 56 19.692 -8.413 24.750 1.00 1.00 C ATOM 838 O LYS A 56 19.135 -9.430 24.336 1.00 1.00 O ATOM 839 CB LYS A 56 19.789 -6.389 23.291 1.00 1.00 C ATOM 840 CG LYS A 56 21.280 -6.224 23.590 1.00 1.00 C ATOM 841 CD LYS A 56 21.797 -4.947 22.924 1.00 1.00 C ATOM 842 CE LYS A 56 23.311 -5.047 22.733 1.00 1.00 C ATOM 843 NZ LYS A 56 23.923 -3.698 22.894 1.00 1.00 N ATOM 0 H LYS A 56 19.858 -5.385 25.543 1.00 1.00 H new ATOM 0 HA LYS A 56 18.030 -7.147 24.277 1.00 1.00 H new ATOM 0 HB2 LYS A 56 19.652 -7.007 22.403 1.00 1.00 H new ATOM 0 HB3 LYS A 56 19.341 -5.419 23.076 1.00 1.00 H new ATOM 0 HG2 LYS A 56 21.443 -6.176 24.667 1.00 1.00 H new ATOM 0 HG3 LYS A 56 21.833 -7.088 23.222 1.00 1.00 H new ATOM 0 HD2 LYS A 56 21.307 -4.803 21.961 1.00 1.00 H new ATOM 0 HD3 LYS A 56 21.554 -4.080 23.538 1.00 1.00 H new ATOM 0 HE2 LYS A 56 23.735 -5.739 23.460 1.00 1.00 H new ATOM 0 HE3 LYS A 56 23.538 -5.445 21.744 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 24.929 -3.800 23.136 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 23.833 -3.167 22.004 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 23.435 -3.184 23.655 1.00 1.00 H new ATOM 857 N LYS A 57 20.829 -8.440 25.438 1.00 1.00 N ATOM 858 CA LYS A 57 21.493 -9.701 25.746 1.00 1.00 C ATOM 859 C LYS A 57 20.871 -10.343 26.982 1.00 1.00 C ATOM 860 O LYS A 57 21.563 -10.637 27.957 1.00 1.00 O ATOM 861 CB LYS A 57 22.985 -9.462 25.987 1.00 1.00 C ATOM 862 CG LYS A 57 23.701 -9.316 24.643 1.00 1.00 C ATOM 863 CD LYS A 57 24.826 -8.286 24.772 1.00 1.00 C ATOM 864 CE LYS A 57 25.804 -8.733 25.860 1.00 1.00 C ATOM 865 NZ LYS A 57 25.413 -8.122 27.162 1.00 1.00 N ATOM 0 H LYS A 57 21.306 -7.610 25.790 1.00 1.00 H new ATOM 0 HA LYS A 57 21.368 -10.374 24.898 1.00 1.00 H new ATOM 0 HB2 LYS A 57 23.128 -8.563 26.587 1.00 1.00 H new ATOM 0 HB3 LYS A 57 23.411 -10.292 26.550 1.00 1.00 H new ATOM 0 HG2 LYS A 57 24.108 -10.277 24.330 1.00 1.00 H new ATOM 0 HG3 LYS A 57 22.994 -9.004 23.874 1.00 1.00 H new ATOM 0 HD2 LYS A 57 25.347 -8.180 23.821 1.00 1.00 H new ATOM 0 HD3 LYS A 57 24.412 -7.308 25.019 1.00 1.00 H new ATOM 0 HE2 LYS A 57 25.802 -9.820 25.941 1.00 1.00 H new ATOM 0 HE3 LYS A 57 26.819 -8.435 25.596 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 26.226 -7.615 27.566 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 24.629 -7.455 27.011 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 25.110 -8.869 27.819 1.00 1.00 H new ATOM 879 N GLY A 58 19.561 -10.558 26.936 1.00 1.00 N ATOM 880 CA GLY A 58 18.855 -11.165 28.058 1.00 1.00 C ATOM 881 C GLY A 58 18.723 -12.672 27.868 1.00 1.00 C ATOM 882 O GLY A 58 17.656 -13.170 27.506 1.00 1.00 O ATOM 0 H GLY A 58 18.969 -10.323 26.139 1.00 1.00 H new ATOM 0 HA2 GLY A 58 19.390 -10.957 28.985 1.00 1.00 H new ATOM 0 HA3 GLY A 58 17.865 -10.719 28.154 1.00 1.00 H new