USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=5 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 -148:sc= -0.789 (180deg=-2.84!) USER MOD Single : A 43 THR OG1 : rot -159:sc= 0.645 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.022 USER MOD Single : A 46 ASN : amide:sc= -0.144 X(o=-0.14,f=-0.022) USER MOD Single : A 52 THR OG1 : rot 9:sc= 1.68 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 398 N ALA A 29 40.588 -2.057 14.779 1.00 1.00 N ATOM 399 CA ALA A 29 39.485 -2.269 15.709 1.00 1.00 C ATOM 400 C ALA A 29 40.014 -2.583 17.105 1.00 1.00 C ATOM 401 O ALA A 29 39.350 -3.260 17.890 1.00 1.00 O ATOM 402 CB ALA A 29 38.606 -3.422 15.223 1.00 1.00 C ATOM 0 HA ALA A 29 38.892 -1.355 15.754 1.00 1.00 H new ATOM 0 HB1 ALA A 29 37.785 -3.574 15.923 1.00 1.00 H new ATOM 0 HB2 ALA A 29 38.204 -3.183 14.238 1.00 1.00 H new ATOM 0 HB3 ALA A 29 39.202 -4.332 15.160 1.00 1.00 H new ATOM 408 N LEU A 30 41.212 -2.087 17.403 1.00 1.00 N ATOM 409 CA LEU A 30 41.829 -2.317 18.707 1.00 1.00 C ATOM 410 C LEU A 30 42.010 -0.999 19.454 1.00 1.00 C ATOM 411 O LEU A 30 41.961 -0.960 20.684 1.00 1.00 O ATOM 412 CB LEU A 30 43.190 -2.992 18.526 1.00 1.00 C ATOM 413 CG LEU A 30 43.000 -4.355 17.860 1.00 1.00 C ATOM 414 CD1 LEU A 30 44.123 -4.590 16.849 1.00 1.00 C ATOM 415 CD2 LEU A 30 43.038 -5.451 18.927 1.00 1.00 C ATOM 0 H LEU A 30 41.773 -1.526 16.763 1.00 1.00 H new ATOM 0 HA LEU A 30 41.174 -2.965 19.290 1.00 1.00 H new ATOM 0 HB2 LEU A 30 43.840 -2.365 17.916 1.00 1.00 H new ATOM 0 HB3 LEU A 30 43.679 -3.113 19.493 1.00 1.00 H new ATOM 0 HG LEU A 30 42.039 -4.378 17.347 1.00 1.00 H new ATOM 0 HD11 LEU A 30 43.988 -5.562 16.374 1.00 1.00 H new ATOM 0 HD12 LEU A 30 44.098 -3.808 16.090 1.00 1.00 H new ATOM 0 HD13 LEU A 30 45.085 -4.568 17.362 1.00 1.00 H new ATOM 0 HD21 LEU A 30 42.903 -6.424 18.454 1.00 1.00 H new ATOM 0 HD22 LEU A 30 44.000 -5.427 19.439 1.00 1.00 H new ATOM 0 HD23 LEU A 30 42.238 -5.284 19.649 1.00 1.00 H new ATOM 427 N ILE A 31 42.221 0.077 18.704 1.00 1.00 N ATOM 428 CA ILE A 31 42.410 1.391 19.308 1.00 1.00 C ATOM 429 C ILE A 31 41.068 1.989 19.743 1.00 1.00 C ATOM 430 O ILE A 31 40.976 2.601 20.807 1.00 1.00 O ATOM 431 CB ILE A 31 43.139 2.320 18.315 1.00 1.00 C ATOM 432 CG1 ILE A 31 44.594 2.513 18.773 1.00 1.00 C ATOM 433 CG2 ILE A 31 42.444 3.690 18.205 1.00 1.00 C ATOM 434 CD1 ILE A 31 44.655 3.388 20.033 1.00 1.00 C ATOM 0 H ILE A 31 42.265 0.066 17.685 1.00 1.00 H new ATOM 0 HA ILE A 31 43.025 1.285 20.201 1.00 1.00 H new ATOM 0 HB ILE A 31 43.113 1.853 17.331 1.00 1.00 H new ATOM 0 HG12 ILE A 31 45.048 1.543 18.975 1.00 1.00 H new ATOM 0 HG13 ILE A 31 45.173 2.976 17.974 1.00 1.00 H new ATOM 0 HG21 ILE A 31 42.986 4.317 17.497 1.00 1.00 H new ATOM 0 HG22 ILE A 31 41.420 3.552 17.858 1.00 1.00 H new ATOM 0 HG23 ILE A 31 42.434 4.172 19.182 1.00 1.00 H new ATOM 0 HD11 ILE A 31 45.694 3.512 20.340 1.00 1.00 H new ATOM 0 HD12 ILE A 31 44.221 4.365 19.819 1.00 1.00 H new ATOM 0 HD13 ILE A 31 44.094 2.910 20.836 1.00 1.00 H new ATOM 446 N PRO A 32 40.032 1.831 18.953 1.00 1.00 N ATOM 447 CA PRO A 32 38.683 2.378 19.286 1.00 1.00 C ATOM 448 C PRO A 32 38.143 1.810 20.596 1.00 1.00 C ATOM 449 O PRO A 32 37.753 2.558 21.493 1.00 1.00 O ATOM 450 CB PRO A 32 37.798 1.956 18.106 1.00 1.00 C ATOM 451 CG PRO A 32 38.738 1.602 17.002 1.00 1.00 C ATOM 452 CD PRO A 32 40.025 1.123 17.664 1.00 1.00 C ATOM 0 HA PRO A 32 38.712 3.458 19.429 1.00 1.00 H new ATOM 0 HB2 PRO A 32 37.169 1.106 18.372 1.00 1.00 H new ATOM 0 HB3 PRO A 32 37.131 2.765 17.808 1.00 1.00 H new ATOM 0 HG2 PRO A 32 38.315 0.823 16.368 1.00 1.00 H new ATOM 0 HG3 PRO A 32 38.928 2.465 16.363 1.00 1.00 H new ATOM 0 HD2 PRO A 32 40.028 0.042 17.800 1.00 1.00 H new ATOM 0 HD3 PRO A 32 40.901 1.371 17.065 1.00 1.00 H new ATOM 460 N ALA A 33 38.120 0.485 20.697 1.00 1.00 N ATOM 461 CA ALA A 33 37.623 -0.171 21.900 1.00 1.00 C ATOM 462 C ALA A 33 38.239 0.454 23.147 1.00 1.00 C ATOM 463 O ALA A 33 37.619 0.478 24.211 1.00 1.00 O ATOM 464 CB ALA A 33 37.956 -1.663 21.856 1.00 1.00 C ATOM 0 H ALA A 33 38.437 -0.151 19.966 1.00 1.00 H new ATOM 0 HA ALA A 33 36.542 -0.041 21.941 1.00 1.00 H new ATOM 0 HB1 ALA A 33 37.581 -2.146 22.758 1.00 1.00 H new ATOM 0 HB2 ALA A 33 37.488 -2.115 20.981 1.00 1.00 H new ATOM 0 HB3 ALA A 33 39.037 -1.793 21.797 1.00 1.00 H new ATOM 470 N ILE A 34 39.459 0.962 23.011 1.00 1.00 N ATOM 471 CA ILE A 34 40.142 1.588 24.136 1.00 1.00 C ATOM 472 C ILE A 34 39.641 3.013 24.325 1.00 1.00 C ATOM 473 O ILE A 34 39.640 3.542 25.437 1.00 1.00 O ATOM 474 CB ILE A 34 41.651 1.600 23.892 1.00 1.00 C ATOM 475 CG1 ILE A 34 42.239 0.240 24.274 1.00 1.00 C ATOM 476 CG2 ILE A 34 42.300 2.691 24.746 1.00 1.00 C ATOM 477 CD1 ILE A 34 43.537 0.008 23.498 1.00 1.00 C ATOM 0 H ILE A 34 39.991 0.953 22.141 1.00 1.00 H new ATOM 0 HA ILE A 34 39.930 1.013 25.038 1.00 1.00 H new ATOM 0 HB ILE A 34 41.846 1.800 22.838 1.00 1.00 H new ATOM 0 HG12 ILE A 34 42.433 0.204 25.346 1.00 1.00 H new ATOM 0 HG13 ILE A 34 41.524 -0.552 24.052 1.00 1.00 H new ATOM 0 HG21 ILE A 34 43.376 2.698 24.571 1.00 1.00 H new ATOM 0 HG22 ILE A 34 41.882 3.661 24.477 1.00 1.00 H new ATOM 0 HG23 ILE A 34 42.105 2.492 25.800 1.00 1.00 H new ATOM 0 HD11 ILE A 34 43.956 -0.961 23.770 1.00 1.00 H new ATOM 0 HD12 ILE A 34 43.329 0.026 22.428 1.00 1.00 H new ATOM 0 HD13 ILE A 34 44.252 0.794 23.742 1.00 1.00 H new ATOM 489 N TYR A 35 39.212 3.629 23.229 1.00 1.00 N ATOM 490 CA TYR A 35 38.703 4.993 23.280 1.00 1.00 C ATOM 491 C TYR A 35 37.314 5.014 23.904 1.00 1.00 C ATOM 492 O TYR A 35 37.095 5.649 24.936 1.00 1.00 O ATOM 493 CB TYR A 35 38.644 5.580 21.869 1.00 1.00 C ATOM 494 CG TYR A 35 39.422 6.876 21.830 1.00 1.00 C ATOM 495 CD1 TYR A 35 39.090 7.914 22.707 1.00 1.00 C ATOM 496 CD2 TYR A 35 40.472 7.036 20.918 1.00 1.00 C ATOM 497 CE1 TYR A 35 39.809 9.116 22.672 1.00 1.00 C ATOM 498 CE2 TYR A 35 41.190 8.238 20.883 1.00 1.00 C ATOM 499 CZ TYR A 35 40.859 9.278 21.761 1.00 1.00 C ATOM 500 OH TYR A 35 41.567 10.461 21.727 1.00 1.00 O ATOM 0 H TYR A 35 39.207 3.208 22.300 1.00 1.00 H new ATOM 0 HA TYR A 35 39.375 5.595 23.892 1.00 1.00 H new ATOM 0 HB2 TYR A 35 39.059 4.872 21.151 1.00 1.00 H new ATOM 0 HB3 TYR A 35 37.608 5.756 21.580 1.00 1.00 H new ATOM 0 HD1 TYR A 35 38.280 7.789 23.410 1.00 1.00 H new ATOM 0 HD2 TYR A 35 40.728 6.233 20.242 1.00 1.00 H new ATOM 0 HE1 TYR A 35 39.553 9.918 23.348 1.00 1.00 H new ATOM 0 HE2 TYR A 35 41.999 8.363 20.179 1.00 1.00 H new ATOM 0 HH TYR A 35 42.262 10.407 21.038 1.00 1.00 H new ATOM 510 N MET A 36 36.378 4.310 23.276 1.00 1.00 N ATOM 511 CA MET A 36 35.016 4.252 23.788 1.00 1.00 C ATOM 512 C MET A 36 35.030 3.948 25.282 1.00 1.00 C ATOM 513 O MET A 36 34.107 4.312 26.010 1.00 1.00 O ATOM 514 CB MET A 36 34.220 3.173 23.047 1.00 1.00 C ATOM 515 CG MET A 36 35.110 1.960 22.778 1.00 1.00 C ATOM 516 SD MET A 36 34.142 0.445 23.005 1.00 1.00 S ATOM 517 CE MET A 36 33.896 0.583 24.794 1.00 1.00 C ATOM 0 H MET A 36 36.536 3.777 22.421 1.00 1.00 H new ATOM 0 HA MET A 36 34.540 5.219 23.626 1.00 1.00 H new ATOM 0 HB2 MET A 36 33.355 2.876 23.640 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.840 3.571 22.106 1.00 1.00 H new ATOM 0 HG2 MET A 36 35.507 2.003 21.764 1.00 1.00 H new ATOM 0 HG3 MET A 36 35.964 1.964 23.455 1.00 1.00 H new ATOM 0 HE1 MET A 36 33.852 -0.414 25.233 1.00 1.00 H new ATOM 0 HE2 MET A 36 34.725 1.137 25.234 1.00 1.00 H new ATOM 0 HE3 MET A 36 32.962 1.109 24.993 1.00 1.00 H new ATOM 527 N LEU A 37 36.088 3.279 25.731 1.00 1.00 N ATOM 528 CA LEU A 37 36.221 2.928 27.140 1.00 1.00 C ATOM 529 C LEU A 37 36.249 4.188 28.000 1.00 1.00 C ATOM 530 O LEU A 37 35.442 4.343 28.917 1.00 1.00 O ATOM 531 CB LEU A 37 37.513 2.130 27.358 1.00 1.00 C ATOM 532 CG LEU A 37 37.225 0.854 28.162 1.00 1.00 C ATOM 533 CD1 LEU A 37 36.529 1.215 29.476 1.00 1.00 C ATOM 534 CD2 LEU A 37 36.327 -0.082 27.349 1.00 1.00 C ATOM 0 H LEU A 37 36.862 2.971 25.142 1.00 1.00 H new ATOM 0 HA LEU A 37 35.364 2.320 27.430 1.00 1.00 H new ATOM 0 HB2 LEU A 37 37.954 1.869 26.396 1.00 1.00 H new ATOM 0 HB3 LEU A 37 38.242 2.744 27.887 1.00 1.00 H new ATOM 0 HG LEU A 37 38.168 0.351 28.378 1.00 1.00 H new ATOM 0 HD11 LEU A 37 36.327 0.306 30.042 1.00 1.00 H new ATOM 0 HD12 LEU A 37 37.174 1.871 30.061 1.00 1.00 H new ATOM 0 HD13 LEU A 37 35.590 1.725 29.262 1.00 1.00 H new ATOM 0 HD21 LEU A 37 36.127 -0.985 27.925 1.00 1.00 H new ATOM 0 HD22 LEU A 37 35.387 0.421 27.124 1.00 1.00 H new ATOM 0 HD23 LEU A 37 36.828 -0.349 26.418 1.00 1.00 H new ATOM 546 N VAL A 38 37.185 5.082 27.698 1.00 1.00 N ATOM 547 CA VAL A 38 37.311 6.325 28.451 1.00 1.00 C ATOM 548 C VAL A 38 36.175 7.282 28.103 1.00 1.00 C ATOM 549 O VAL A 38 36.071 8.369 28.672 1.00 1.00 O ATOM 550 CB VAL A 38 38.653 6.990 28.137 1.00 1.00 C ATOM 551 CG1 VAL A 38 39.062 7.890 29.304 1.00 1.00 C ATOM 552 CG2 VAL A 38 39.719 5.910 27.931 1.00 1.00 C ATOM 0 H VAL A 38 37.862 4.971 26.944 1.00 1.00 H new ATOM 0 HA VAL A 38 37.260 6.090 29.514 1.00 1.00 H new ATOM 0 HB VAL A 38 38.559 7.589 27.231 1.00 1.00 H new ATOM 0 HG11 VAL A 38 40.018 8.364 29.080 1.00 1.00 H new ATOM 0 HG12 VAL A 38 38.303 8.658 29.455 1.00 1.00 H new ATOM 0 HG13 VAL A 38 39.157 7.291 30.210 1.00 1.00 H new ATOM 0 HG21 VAL A 38 40.676 6.381 27.707 1.00 1.00 H new ATOM 0 HG22 VAL A 38 39.812 5.313 28.838 1.00 1.00 H new ATOM 0 HG23 VAL A 38 39.429 5.266 27.101 1.00 1.00 H new ATOM 562 N PHE A 39 35.326 6.871 27.167 1.00 1.00 N ATOM 563 CA PHE A 39 34.201 7.702 26.753 1.00 1.00 C ATOM 564 C PHE A 39 33.011 7.496 27.683 1.00 1.00 C ATOM 565 O PHE A 39 32.697 8.354 28.507 1.00 1.00 O ATOM 566 CB PHE A 39 33.797 7.357 25.318 1.00 1.00 C ATOM 567 CG PHE A 39 32.881 8.430 24.782 1.00 1.00 C ATOM 568 CD1 PHE A 39 33.409 9.664 24.379 1.00 1.00 C ATOM 569 CD2 PHE A 39 31.504 8.193 24.687 1.00 1.00 C ATOM 570 CE1 PHE A 39 32.559 10.659 23.880 1.00 1.00 C ATOM 571 CE2 PHE A 39 30.655 9.188 24.189 1.00 1.00 C ATOM 572 CZ PHE A 39 31.183 10.421 23.785 1.00 1.00 C ATOM 0 H PHE A 39 35.394 5.975 26.684 1.00 1.00 H new ATOM 0 HA PHE A 39 34.508 8.747 26.802 1.00 1.00 H new ATOM 0 HB2 PHE A 39 34.683 7.273 24.689 1.00 1.00 H new ATOM 0 HB3 PHE A 39 33.296 6.390 25.293 1.00 1.00 H new ATOM 0 HD1 PHE A 39 34.471 9.848 24.453 1.00 1.00 H new ATOM 0 HD2 PHE A 39 31.097 7.242 24.998 1.00 1.00 H new ATOM 0 HE1 PHE A 39 32.965 11.610 23.569 1.00 1.00 H new ATOM 0 HE2 PHE A 39 29.593 9.005 24.116 1.00 1.00 H new ATOM 0 HZ PHE A 39 30.528 11.188 23.400 1.00 1.00 H new ATOM 582 N LEU A 40 32.351 6.349 27.546 1.00 1.00 N ATOM 583 CA LEU A 40 31.195 6.039 28.380 1.00 1.00 C ATOM 584 C LEU A 40 31.550 6.166 29.857 1.00 1.00 C ATOM 585 O LEU A 40 30.680 6.087 30.724 1.00 1.00 O ATOM 586 CB LEU A 40 30.708 4.619 28.089 1.00 1.00 C ATOM 587 CG LEU A 40 31.830 3.623 28.382 1.00 1.00 C ATOM 588 CD1 LEU A 40 31.550 2.912 29.708 1.00 1.00 C ATOM 589 CD2 LEU A 40 31.901 2.588 27.257 1.00 1.00 C ATOM 0 H LEU A 40 32.595 5.624 26.871 1.00 1.00 H new ATOM 0 HA LEU A 40 30.402 6.749 28.148 1.00 1.00 H new ATOM 0 HB2 LEU A 40 29.836 4.390 28.701 1.00 1.00 H new ATOM 0 HB3 LEU A 40 30.397 4.536 27.048 1.00 1.00 H new ATOM 0 HG LEU A 40 32.778 4.156 28.448 1.00 1.00 H new ATOM 0 HD11 LEU A 40 32.350 2.202 29.916 1.00 1.00 H new ATOM 0 HD12 LEU A 40 31.499 3.647 30.511 1.00 1.00 H new ATOM 0 HD13 LEU A 40 30.601 2.380 29.642 1.00 1.00 H new ATOM 0 HD21 LEU A 40 32.701 1.878 27.466 1.00 1.00 H new ATOM 0 HD22 LEU A 40 30.952 2.056 27.191 1.00 1.00 H new ATOM 0 HD23 LEU A 40 32.101 3.092 26.311 1.00 1.00 H new ATOM 601 N LEU A 41 32.834 6.364 30.137 1.00 1.00 N ATOM 602 CA LEU A 41 33.292 6.500 31.515 1.00 1.00 C ATOM 603 C LEU A 41 32.747 7.782 32.137 1.00 1.00 C ATOM 604 O LEU A 41 32.404 7.812 33.319 1.00 1.00 O ATOM 605 CB LEU A 41 34.822 6.521 31.556 1.00 1.00 C ATOM 606 CG LEU A 41 35.331 5.285 32.302 1.00 1.00 C ATOM 607 CD1 LEU A 41 36.856 5.223 32.207 1.00 1.00 C ATOM 608 CD2 LEU A 41 34.915 5.370 33.772 1.00 1.00 C ATOM 0 H LEU A 41 33.570 6.433 29.435 1.00 1.00 H new ATOM 0 HA LEU A 41 32.924 5.648 32.087 1.00 1.00 H new ATOM 0 HB2 LEU A 41 35.223 6.538 30.543 1.00 1.00 H new ATOM 0 HB3 LEU A 41 35.170 7.427 32.052 1.00 1.00 H new ATOM 0 HG LEU A 41 34.903 4.388 31.854 1.00 1.00 H new ATOM 0 HD11 LEU A 41 37.218 4.343 32.738 1.00 1.00 H new ATOM 0 HD12 LEU A 41 37.153 5.163 31.160 1.00 1.00 H new ATOM 0 HD13 LEU A 41 37.285 6.119 32.655 1.00 1.00 H new ATOM 0 HD21 LEU A 41 35.277 4.490 34.304 1.00 1.00 H new ATOM 0 HD22 LEU A 41 35.343 6.267 34.220 1.00 1.00 H new ATOM 0 HD23 LEU A 41 33.828 5.414 33.841 1.00 1.00 H new ATOM 620 N GLY A 42 32.672 8.837 31.334 1.00 1.00 N ATOM 621 CA GLY A 42 32.166 10.118 31.818 1.00 1.00 C ATOM 622 C GLY A 42 31.804 11.034 30.654 1.00 1.00 C ATOM 623 O GLY A 42 32.245 12.182 30.596 1.00 1.00 O ATOM 0 H GLY A 42 32.952 8.833 30.353 1.00 1.00 H new ATOM 0 HA2 GLY A 42 31.289 9.954 32.444 1.00 1.00 H new ATOM 0 HA3 GLY A 42 32.919 10.598 32.444 1.00 1.00 H new ATOM 627 N THR A 43 31.000 10.520 29.730 1.00 1.00 N ATOM 628 CA THR A 43 30.585 11.303 28.571 1.00 1.00 C ATOM 629 C THR A 43 29.168 11.834 28.764 1.00 1.00 C ATOM 630 O THR A 43 28.895 13.009 28.513 1.00 1.00 O ATOM 631 CB THR A 43 30.642 10.439 27.310 1.00 1.00 C ATOM 632 OG1 THR A 43 30.356 11.244 26.174 1.00 1.00 O ATOM 633 CG2 THR A 43 29.612 9.314 27.412 1.00 1.00 C ATOM 0 H THR A 43 30.625 9.572 29.759 1.00 1.00 H new ATOM 0 HA THR A 43 31.266 12.148 28.463 1.00 1.00 H new ATOM 0 HB THR A 43 31.638 10.007 27.210 1.00 1.00 H new ATOM 0 HG1 THR A 43 30.067 10.672 25.432 1.00 1.00 H new ATOM 0 HG21 THR A 43 29.654 8.700 26.513 1.00 1.00 H new ATOM 0 HG22 THR A 43 29.832 8.697 28.283 1.00 1.00 H new ATOM 0 HG23 THR A 43 28.615 9.742 27.513 1.00 1.00 H new ATOM 641 N THR A 44 28.269 10.962 29.208 1.00 1.00 N ATOM 642 CA THR A 44 26.882 11.354 29.430 1.00 1.00 C ATOM 643 C THR A 44 26.626 11.602 30.912 1.00 1.00 C ATOM 644 O THR A 44 26.182 12.680 31.304 1.00 1.00 O ATOM 645 CB THR A 44 25.942 10.258 28.923 1.00 1.00 C ATOM 646 OG1 THR A 44 26.526 8.986 29.167 1.00 1.00 O ATOM 647 CG2 THR A 44 25.710 10.436 27.422 1.00 1.00 C ATOM 0 H THR A 44 28.474 9.986 29.420 1.00 1.00 H new ATOM 0 HA THR A 44 26.692 12.277 28.882 1.00 1.00 H new ATOM 0 HB THR A 44 24.988 10.326 29.446 1.00 1.00 H new ATOM 0 HG1 THR A 44 25.925 8.283 28.845 1.00 1.00 H new ATOM 0 HG21 THR A 44 25.040 9.655 27.062 1.00 1.00 H new ATOM 0 HG22 THR A 44 25.262 11.412 27.236 1.00 1.00 H new ATOM 0 HG23 THR A 44 26.662 10.368 26.896 1.00 1.00 H new ATOM 655 N GLY A 45 26.907 10.594 31.733 1.00 1.00 N ATOM 656 CA GLY A 45 26.703 10.714 33.172 1.00 1.00 C ATOM 657 C GLY A 45 26.713 9.343 33.839 1.00 1.00 C ATOM 658 O GLY A 45 27.355 9.149 34.871 1.00 1.00 O ATOM 0 H GLY A 45 27.274 9.692 31.429 1.00 1.00 H new ATOM 0 HA2 GLY A 45 27.485 11.338 33.603 1.00 1.00 H new ATOM 0 HA3 GLY A 45 25.753 11.212 33.369 1.00 1.00 H new ATOM 662 N ASN A 46 25.998 8.395 33.241 1.00 1.00 N ATOM 663 CA ASN A 46 25.933 7.043 33.787 1.00 1.00 C ATOM 664 C ASN A 46 25.298 7.055 35.174 1.00 1.00 C ATOM 665 O ASN A 46 25.878 7.576 36.127 1.00 1.00 O ATOM 666 CB ASN A 46 27.338 6.445 33.872 1.00 1.00 C ATOM 667 CG ASN A 46 27.385 5.118 33.122 1.00 1.00 C ATOM 668 OD1 ASN A 46 27.824 4.108 33.674 1.00 1.00 O ATOM 669 ND2 ASN A 46 26.957 5.058 31.891 1.00 1.00 N ATOM 0 H ASN A 46 25.460 8.535 32.386 1.00 1.00 H new ATOM 0 HA ASN A 46 25.319 6.433 33.124 1.00 1.00 H new ATOM 0 HB2 ASN A 46 28.064 7.138 33.447 1.00 1.00 H new ATOM 0 HB3 ASN A 46 27.615 6.293 34.915 1.00 1.00 H new ATOM 0 HD21 ASN A 46 26.985 4.174 31.384 1.00 1.00 H new ATOM 0 HD22 ASN A 46 26.594 5.896 31.436 1.00 1.00 H new ATOM 683 N LEU A 48 21.597 8.031 36.315 1.00 1.00 N ATOM 684 CA LEU A 48 20.212 8.454 36.142 1.00 1.00 C ATOM 685 C LEU A 48 20.136 9.682 35.240 1.00 1.00 C ATOM 686 O LEU A 48 19.057 10.219 34.995 1.00 1.00 O ATOM 687 CB LEU A 48 19.590 8.778 37.502 1.00 1.00 C ATOM 688 CG LEU A 48 18.478 7.775 37.809 1.00 1.00 C ATOM 689 CD1 LEU A 48 17.972 7.993 39.235 1.00 1.00 C ATOM 690 CD2 LEU A 48 17.324 7.977 36.824 1.00 1.00 C ATOM 0 HA LEU A 48 19.659 7.639 35.675 1.00 1.00 H new ATOM 0 HB2 LEU A 48 20.352 8.741 38.280 1.00 1.00 H new ATOM 0 HB3 LEU A 48 19.189 9.791 37.498 1.00 1.00 H new ATOM 0 HG LEU A 48 18.867 6.761 37.713 1.00 1.00 H new ATOM 0 HD11 LEU A 48 17.179 7.278 39.453 1.00 1.00 H new ATOM 0 HD12 LEU A 48 18.793 7.851 39.938 1.00 1.00 H new ATOM 0 HD13 LEU A 48 17.583 9.007 39.332 1.00 1.00 H new ATOM 0 HD21 LEU A 48 16.530 7.262 37.042 1.00 1.00 H new ATOM 0 HD22 LEU A 48 16.936 8.991 36.921 1.00 1.00 H new ATOM 0 HD23 LEU A 48 17.683 7.822 35.806 1.00 1.00 H new ATOM 702 N VAL A 49 21.291 10.120 34.748 1.00 1.00 N ATOM 703 CA VAL A 49 21.344 11.285 33.873 1.00 1.00 C ATOM 704 C VAL A 49 20.837 10.931 32.478 1.00 1.00 C ATOM 705 O VAL A 49 19.924 11.573 31.958 1.00 1.00 O ATOM 706 CB VAL A 49 22.781 11.802 33.778 1.00 1.00 C ATOM 707 CG1 VAL A 49 22.816 13.062 32.912 1.00 1.00 C ATOM 708 CG2 VAL A 49 23.294 12.134 35.181 1.00 1.00 C ATOM 0 H VAL A 49 22.196 9.689 34.939 1.00 1.00 H new ATOM 0 HA VAL A 49 20.705 12.061 34.294 1.00 1.00 H new ATOM 0 HB VAL A 49 23.414 11.037 33.329 1.00 1.00 H new ATOM 0 HG11 VAL A 49 23.840 13.429 32.845 1.00 1.00 H new ATOM 0 HG12 VAL A 49 22.449 12.827 31.913 1.00 1.00 H new ATOM 0 HG13 VAL A 49 22.184 13.829 33.360 1.00 1.00 H new ATOM 0 HG21 VAL A 49 24.318 12.503 35.116 1.00 1.00 H new ATOM 0 HG22 VAL A 49 22.660 12.900 35.628 1.00 1.00 H new ATOM 0 HG23 VAL A 49 23.270 11.236 35.799 1.00 1.00 H new ATOM 718 N LEU A 50 21.435 9.906 31.879 1.00 1.00 N ATOM 719 CA LEU A 50 21.036 9.475 30.544 1.00 1.00 C ATOM 720 C LEU A 50 19.517 9.496 30.407 1.00 1.00 C ATOM 721 O LEU A 50 18.980 9.984 29.414 1.00 1.00 O ATOM 722 CB LEU A 50 21.554 8.060 30.270 1.00 1.00 C ATOM 723 CG LEU A 50 22.856 7.825 31.039 1.00 1.00 C ATOM 724 CD1 LEU A 50 22.541 7.294 32.440 1.00 1.00 C ATOM 725 CD2 LEU A 50 23.709 6.800 30.289 1.00 1.00 C ATOM 0 H LEU A 50 22.192 9.362 32.293 1.00 1.00 H new ATOM 0 HA LEU A 50 21.467 10.165 29.818 1.00 1.00 H new ATOM 0 HB2 LEU A 50 20.807 7.325 30.570 1.00 1.00 H new ATOM 0 HB3 LEU A 50 21.723 7.926 29.202 1.00 1.00 H new ATOM 0 HG LEU A 50 23.400 8.766 31.124 1.00 1.00 H new ATOM 0 HD11 LEU A 50 23.471 7.128 32.984 1.00 1.00 H new ATOM 0 HD12 LEU A 50 21.932 8.021 32.976 1.00 1.00 H new ATOM 0 HD13 LEU A 50 21.996 6.354 32.359 1.00 1.00 H new ATOM 0 HD21 LEU A 50 24.637 6.630 30.834 1.00 1.00 H new ATOM 0 HD22 LEU A 50 23.161 5.862 30.205 1.00 1.00 H new ATOM 0 HD23 LEU A 50 23.938 7.177 29.292 1.00 1.00 H new ATOM 737 N TRP A 51 18.830 8.962 31.412 1.00 1.00 N ATOM 738 CA TRP A 51 17.372 8.924 31.394 1.00 1.00 C ATOM 739 C TRP A 51 16.807 10.264 30.934 1.00 1.00 C ATOM 740 O TRP A 51 15.798 10.315 30.232 1.00 1.00 O ATOM 741 CB TRP A 51 16.842 8.595 32.790 1.00 1.00 C ATOM 742 CG TRP A 51 15.903 9.671 33.236 1.00 1.00 C ATOM 743 CD1 TRP A 51 16.277 10.887 33.695 1.00 1.00 C ATOM 744 CD2 TRP A 51 14.446 9.650 33.271 1.00 1.00 C ATOM 745 NE1 TRP A 51 15.143 11.614 34.010 1.00 1.00 N ATOM 746 CE2 TRP A 51 13.991 10.894 33.767 1.00 1.00 C ATOM 747 CE3 TRP A 51 13.487 8.682 32.925 1.00 1.00 C ATOM 748 CZ2 TRP A 51 12.630 11.168 33.914 1.00 1.00 C ATOM 749 CZ3 TRP A 51 12.117 8.955 33.073 1.00 1.00 C ATOM 750 CH2 TRP A 51 11.690 10.196 33.566 1.00 1.00 C ATOM 0 H TRP A 51 19.256 8.552 32.243 1.00 1.00 H new ATOM 0 HA TRP A 51 17.055 8.151 30.694 1.00 1.00 H new ATOM 0 HB2 TRP A 51 16.330 7.633 32.778 1.00 1.00 H new ATOM 0 HB3 TRP A 51 17.670 8.507 33.493 1.00 1.00 H new ATOM 0 HD1 TRP A 51 17.295 11.234 33.799 1.00 1.00 H new ATOM 0 HE1 TRP A 51 15.157 12.566 34.377 1.00 1.00 H new ATOM 0 HE3 TRP A 51 13.805 7.723 32.543 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 12.306 12.126 34.294 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 11.388 8.204 32.805 1.00 1.00 H new ATOM 0 HH2 TRP A 51 10.635 10.400 33.676 1.00 1.00 H new ATOM 761 N THR A 52 17.464 11.347 31.337 1.00 1.00 N ATOM 762 CA THR A 52 17.017 12.684 30.959 1.00 1.00 C ATOM 763 C THR A 52 17.463 13.017 29.539 1.00 1.00 C ATOM 764 O THR A 52 16.655 13.410 28.700 1.00 1.00 O ATOM 765 CB THR A 52 17.587 13.719 31.932 1.00 1.00 C ATOM 766 OG1 THR A 52 16.938 13.591 33.189 1.00 1.00 O ATOM 767 CG2 THR A 52 17.355 15.125 31.376 1.00 1.00 C ATOM 0 H THR A 52 18.301 11.327 31.920 1.00 1.00 H new ATOM 0 HA THR A 52 15.928 12.708 31.000 1.00 1.00 H new ATOM 0 HB THR A 52 18.657 13.552 32.057 1.00 1.00 H new ATOM 0 HG1 THR A 52 16.376 12.788 33.187 1.00 1.00 H new ATOM 0 HG21 THR A 52 17.761 15.862 32.069 1.00 1.00 H new ATOM 0 HG22 THR A 52 17.853 15.221 30.411 1.00 1.00 H new ATOM 0 HG23 THR A 52 16.286 15.295 31.251 1.00 1.00 H new ATOM 775 N VAL A 53 18.757 12.857 29.278 1.00 1.00 N ATOM 776 CA VAL A 53 19.300 13.144 27.956 1.00 1.00 C ATOM 777 C VAL A 53 18.502 12.417 26.879 1.00 1.00 C ATOM 778 O VAL A 53 18.465 12.845 25.724 1.00 1.00 O ATOM 779 CB VAL A 53 20.765 12.711 27.887 1.00 1.00 C ATOM 780 CG1 VAL A 53 21.398 13.251 26.603 1.00 1.00 C ATOM 781 CG2 VAL A 53 21.518 13.268 29.098 1.00 1.00 C ATOM 0 H VAL A 53 19.444 12.533 29.959 1.00 1.00 H new ATOM 0 HA VAL A 53 19.230 14.218 27.782 1.00 1.00 H new ATOM 0 HB VAL A 53 20.822 11.623 27.890 1.00 1.00 H new ATOM 0 HG11 VAL A 53 22.442 12.942 26.554 1.00 1.00 H new ATOM 0 HG12 VAL A 53 20.862 12.857 25.740 1.00 1.00 H new ATOM 0 HG13 VAL A 53 21.341 14.340 26.599 1.00 1.00 H new ATOM 0 HG21 VAL A 53 22.563 12.960 29.050 1.00 1.00 H new ATOM 0 HG22 VAL A 53 21.460 14.356 29.093 1.00 1.00 H new ATOM 0 HG23 VAL A 53 21.068 12.885 30.014 1.00 1.00 H new ATOM 791 N PHE A 54 17.865 11.316 27.263 1.00 1.00 N ATOM 792 CA PHE A 54 17.070 10.536 26.322 1.00 1.00 C ATOM 793 C PHE A 54 15.629 11.036 26.295 1.00 1.00 C ATOM 794 O PHE A 54 14.885 10.761 25.354 1.00 1.00 O ATOM 795 CB PHE A 54 17.093 9.059 26.717 1.00 1.00 C ATOM 796 CG PHE A 54 15.700 8.485 26.600 1.00 1.00 C ATOM 797 CD1 PHE A 54 15.187 8.147 25.343 1.00 1.00 C ATOM 798 CD2 PHE A 54 14.924 8.292 27.749 1.00 1.00 C ATOM 799 CE1 PHE A 54 13.896 7.615 25.234 1.00 1.00 C ATOM 800 CE2 PHE A 54 13.633 7.761 27.640 1.00 1.00 C ATOM 801 CZ PHE A 54 13.119 7.421 26.383 1.00 1.00 C ATOM 0 H PHE A 54 17.883 10.945 28.213 1.00 1.00 H new ATOM 0 HA PHE A 54 17.501 10.652 25.328 1.00 1.00 H new ATOM 0 HB2 PHE A 54 17.780 8.510 26.073 1.00 1.00 H new ATOM 0 HB3 PHE A 54 17.458 8.950 27.738 1.00 1.00 H new ATOM 0 HD1 PHE A 54 15.786 8.296 24.457 1.00 1.00 H new ATOM 0 HD2 PHE A 54 15.321 8.553 28.719 1.00 1.00 H new ATOM 0 HE1 PHE A 54 13.500 7.354 24.264 1.00 1.00 H new ATOM 0 HE2 PHE A 54 13.033 7.614 28.526 1.00 1.00 H new ATOM 0 HZ PHE A 54 12.124 7.009 26.299 1.00 1.00 H new ATOM 811 N ARG A 55 15.244 11.772 27.332 1.00 1.00 N ATOM 812 CA ARG A 55 13.889 12.307 27.416 1.00 1.00 C ATOM 813 C ARG A 55 13.749 13.552 26.548 1.00 1.00 C ATOM 814 O ARG A 55 12.766 13.710 25.825 1.00 1.00 O ATOM 815 CB ARG A 55 13.554 12.653 28.868 1.00 1.00 C ATOM 816 CG ARG A 55 13.300 11.365 29.655 1.00 1.00 C ATOM 817 CD ARG A 55 11.795 11.156 29.822 1.00 1.00 C ATOM 818 NE ARG A 55 11.101 11.459 28.576 1.00 1.00 N ATOM 819 CZ ARG A 55 9.822 11.143 28.407 1.00 1.00 C ATOM 820 NH1 ARG A 55 9.164 10.551 29.366 1.00 1.00 N ATOM 821 NH2 ARG A 55 9.222 11.425 27.282 1.00 1.00 N ATOM 0 H ARG A 55 15.845 12.011 28.121 1.00 1.00 H new ATOM 0 HA ARG A 55 13.196 11.548 27.054 1.00 1.00 H new ATOM 0 HB2 ARG A 55 14.375 13.211 29.319 1.00 1.00 H new ATOM 0 HB3 ARG A 55 12.674 13.295 28.906 1.00 1.00 H new ATOM 0 HG2 ARG A 55 13.740 10.515 29.133 1.00 1.00 H new ATOM 0 HG3 ARG A 55 13.780 11.423 30.632 1.00 1.00 H new ATOM 0 HD2 ARG A 55 11.594 10.126 30.117 1.00 1.00 H new ATOM 0 HD3 ARG A 55 11.419 11.795 30.621 1.00 1.00 H new ATOM 0 HE ARG A 55 11.607 11.922 27.821 1.00 1.00 H new ATOM 0 HH11 ARG A 55 9.632 10.331 30.245 1.00 1.00 H new ATOM 0 HH12 ARG A 55 8.182 10.308 29.236 1.00 1.00 H new ATOM 0 HH21 ARG A 55 9.736 11.888 26.532 1.00 1.00 H new ATOM 0 HH22 ARG A 55 8.240 11.182 27.153 1.00 1.00 H new ATOM 835 N LYS A 56 14.740 14.436 26.626 1.00 1.00 N ATOM 836 CA LYS A 56 14.716 15.666 25.842 1.00 1.00 C ATOM 837 C LYS A 56 14.755 15.352 24.350 1.00 1.00 C ATOM 838 O LYS A 56 13.985 15.909 23.568 1.00 1.00 O ATOM 839 CB LYS A 56 15.913 16.543 26.212 1.00 1.00 C ATOM 840 CG LYS A 56 16.145 16.481 27.723 1.00 1.00 C ATOM 841 CD LYS A 56 16.653 17.836 28.218 1.00 1.00 C ATOM 842 CE LYS A 56 17.938 18.204 27.475 1.00 1.00 C ATOM 843 NZ LYS A 56 18.867 18.907 28.405 1.00 1.00 N ATOM 0 H LYS A 56 15.563 14.325 27.219 1.00 1.00 H new ATOM 0 HA LYS A 56 13.792 16.199 26.065 1.00 1.00 H new ATOM 0 HB2 LYS A 56 16.803 16.203 25.683 1.00 1.00 H new ATOM 0 HB3 LYS A 56 15.732 17.573 25.903 1.00 1.00 H new ATOM 0 HG2 LYS A 56 15.218 16.220 28.233 1.00 1.00 H new ATOM 0 HG3 LYS A 56 16.869 15.701 27.959 1.00 1.00 H new ATOM 0 HD2 LYS A 56 15.895 18.602 28.055 1.00 1.00 H new ATOM 0 HD3 LYS A 56 16.840 17.796 29.291 1.00 1.00 H new ATOM 0 HE2 LYS A 56 18.412 17.305 27.081 1.00 1.00 H new ATOM 0 HE3 LYS A 56 17.707 18.843 26.623 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 19.741 19.157 27.900 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 18.413 19.772 28.761 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 19.096 18.283 29.204 1.00 1.00 H new ATOM 857 N LYS A 57 15.657 14.456 23.962 1.00 1.00 N ATOM 858 CA LYS A 57 15.788 14.076 22.560 1.00 1.00 C ATOM 859 C LYS A 57 14.682 13.103 22.163 1.00 1.00 C ATOM 860 O LYS A 57 14.953 12.004 21.682 1.00 1.00 O ATOM 861 CB LYS A 57 17.151 13.426 22.320 1.00 1.00 C ATOM 862 CG LYS A 57 18.236 14.504 22.306 1.00 1.00 C ATOM 863 CD LYS A 57 19.574 13.890 22.721 1.00 1.00 C ATOM 864 CE LYS A 57 20.698 14.898 22.477 1.00 1.00 C ATOM 865 NZ LYS A 57 21.397 14.564 21.205 1.00 1.00 N ATOM 0 H LYS A 57 16.303 13.983 24.593 1.00 1.00 H new ATOM 0 HA LYS A 57 15.702 14.975 21.950 1.00 1.00 H new ATOM 0 HB2 LYS A 57 17.360 12.695 23.101 1.00 1.00 H new ATOM 0 HB3 LYS A 57 17.147 12.887 21.373 1.00 1.00 H new ATOM 0 HG2 LYS A 57 18.317 14.939 21.310 1.00 1.00 H new ATOM 0 HG3 LYS A 57 17.969 15.312 22.986 1.00 1.00 H new ATOM 0 HD2 LYS A 57 19.546 13.609 23.774 1.00 1.00 H new ATOM 0 HD3 LYS A 57 19.759 12.979 22.153 1.00 1.00 H new ATOM 0 HE2 LYS A 57 20.291 15.908 22.426 1.00 1.00 H new ATOM 0 HE3 LYS A 57 21.404 14.880 23.308 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 22.161 15.249 21.039 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 21.798 13.607 21.270 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 20.720 14.602 20.416 1.00 1.00 H new ATOM 879 N GLY A 58 13.435 13.515 22.370 1.00 1.00 N ATOM 880 CA GLY A 58 12.296 12.672 22.030 1.00 1.00 C ATOM 881 C GLY A 58 12.265 12.376 20.535 1.00 1.00 C ATOM 882 O GLY A 58 13.251 11.909 19.964 1.00 1.00 O ATOM 0 H GLY A 58 13.189 14.421 22.769 1.00 1.00 H new ATOM 0 HA2 GLY A 58 12.350 11.738 22.589 1.00 1.00 H new ATOM 0 HA3 GLY A 58 11.371 13.167 22.326 1.00 1.00 H new