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 Set 1.1: A 43 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 44 THR OG1 : rot 94:sc= -0.34! 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= -15.3! C(o=-15!,f=-4.2!) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ -124:sc= -1.5 (180deg=-3.75!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 398 N ALA A 29 39.730 -3.892 15.325 1.00 1.00 N ATOM 399 CA ALA A 29 39.512 -3.469 16.704 1.00 1.00 C ATOM 400 C ALA A 29 40.800 -3.586 17.511 1.00 1.00 C ATOM 401 O ALA A 29 41.031 -4.590 18.187 1.00 1.00 O ATOM 402 CB ALA A 29 38.423 -4.329 17.347 1.00 1.00 C ATOM 0 HA ALA A 29 39.195 -2.426 16.699 1.00 1.00 H new ATOM 0 HB1 ALA A 29 38.266 -4.007 18.377 1.00 1.00 H new ATOM 0 HB2 ALA A 29 37.494 -4.219 16.787 1.00 1.00 H new ATOM 0 HB3 ALA A 29 38.731 -5.374 17.337 1.00 1.00 H new ATOM 408 N LEU A 30 41.635 -2.555 17.440 1.00 1.00 N ATOM 409 CA LEU A 30 42.896 -2.553 18.170 1.00 1.00 C ATOM 410 C LEU A 30 43.258 -1.138 18.608 1.00 1.00 C ATOM 411 O LEU A 30 44.411 -0.728 18.509 1.00 1.00 O ATOM 412 CB LEU A 30 44.012 -3.118 17.288 1.00 1.00 C ATOM 413 CG LEU A 30 44.081 -2.327 15.982 1.00 1.00 C ATOM 414 CD1 LEU A 30 45.496 -1.777 15.790 1.00 1.00 C ATOM 415 CD2 LEU A 30 43.731 -3.248 14.810 1.00 1.00 C ATOM 0 H LEU A 30 41.462 -1.715 16.888 1.00 1.00 H new ATOM 0 HA LEU A 30 42.783 -3.178 19.056 1.00 1.00 H new ATOM 0 HB2 LEU A 30 44.967 -3.061 17.811 1.00 1.00 H new ATOM 0 HB3 LEU A 30 43.826 -4.171 17.078 1.00 1.00 H new ATOM 0 HG LEU A 30 43.372 -1.500 16.022 1.00 1.00 H new ATOM 0 HD11 LEU A 30 45.544 -1.213 14.858 1.00 1.00 H new ATOM 0 HD12 LEU A 30 45.748 -1.122 16.624 1.00 1.00 H new ATOM 0 HD13 LEU A 30 46.205 -2.604 15.751 1.00 1.00 H new ATOM 0 HD21 LEU A 30 43.780 -2.685 13.878 1.00 1.00 H new ATOM 0 HD22 LEU A 30 44.441 -4.075 14.772 1.00 1.00 H new ATOM 0 HD23 LEU A 30 42.723 -3.641 14.944 1.00 1.00 H new ATOM 427 N ILE A 31 42.257 -0.404 19.095 1.00 1.00 N ATOM 428 CA ILE A 31 42.445 0.973 19.562 1.00 1.00 C ATOM 429 C ILE A 31 41.088 1.634 19.812 1.00 1.00 C ATOM 430 O ILE A 31 40.918 2.353 20.796 1.00 1.00 O ATOM 431 CB ILE A 31 43.277 1.805 18.550 1.00 1.00 C ATOM 432 CG1 ILE A 31 44.656 2.122 19.160 1.00 1.00 C ATOM 433 CG2 ILE A 31 42.572 3.129 18.183 1.00 1.00 C ATOM 434 CD1 ILE A 31 44.521 3.121 20.315 1.00 1.00 C ATOM 0 H ILE A 31 41.298 -0.743 19.177 1.00 1.00 H new ATOM 0 HA ILE A 31 43.001 0.939 20.499 1.00 1.00 H new ATOM 0 HB ILE A 31 43.387 1.214 17.641 1.00 1.00 H new ATOM 0 HG12 ILE A 31 45.120 1.204 19.519 1.00 1.00 H new ATOM 0 HG13 ILE A 31 45.313 2.532 18.393 1.00 1.00 H new ATOM 0 HG21 ILE A 31 43.186 3.683 17.473 1.00 1.00 H new ATOM 0 HG22 ILE A 31 41.603 2.913 17.734 1.00 1.00 H new ATOM 0 HG23 ILE A 31 42.430 3.727 19.083 1.00 1.00 H new ATOM 0 HD11 ILE A 31 45.506 3.331 20.731 1.00 1.00 H new ATOM 0 HD12 ILE A 31 44.078 4.046 19.946 1.00 1.00 H new ATOM 0 HD13 ILE A 31 43.882 2.697 21.090 1.00 1.00 H new ATOM 446 N PRO A 32 40.124 1.416 18.945 1.00 1.00 N ATOM 447 CA PRO A 32 38.765 2.019 19.092 1.00 1.00 C ATOM 448 C PRO A 32 38.024 1.474 20.311 1.00 1.00 C ATOM 449 O PRO A 32 37.132 2.128 20.849 1.00 1.00 O ATOM 450 CB PRO A 32 38.036 1.638 17.794 1.00 1.00 C ATOM 451 CG PRO A 32 39.088 1.127 16.864 1.00 1.00 C ATOM 452 CD PRO A 32 40.208 0.581 17.739 1.00 1.00 C ATOM 0 HA PRO A 32 38.818 3.097 19.247 1.00 1.00 H new ATOM 0 HB2 PRO A 32 37.278 0.877 17.981 1.00 1.00 H new ATOM 0 HB3 PRO A 32 37.524 2.500 17.367 1.00 1.00 H new ATOM 0 HG2 PRO A 32 38.687 0.348 16.215 1.00 1.00 H new ATOM 0 HG3 PRO A 32 39.454 1.924 16.217 1.00 1.00 H new ATOM 0 HD2 PRO A 32 40.063 -0.475 17.968 1.00 1.00 H new ATOM 0 HD3 PRO A 32 41.180 0.671 17.253 1.00 1.00 H new ATOM 460 N ALA A 33 38.401 0.273 20.739 1.00 1.00 N ATOM 461 CA ALA A 33 37.765 -0.347 21.895 1.00 1.00 C ATOM 462 C ALA A 33 38.191 0.352 23.181 1.00 1.00 C ATOM 463 O ALA A 33 37.482 0.311 24.185 1.00 1.00 O ATOM 464 CB ALA A 33 38.144 -1.828 21.967 1.00 1.00 C ATOM 0 H ALA A 33 39.137 -0.286 20.307 1.00 1.00 H new ATOM 0 HA ALA A 33 36.685 -0.253 21.785 1.00 1.00 H new ATOM 0 HB1 ALA A 33 37.665 -2.284 22.833 1.00 1.00 H new ATOM 0 HB2 ALA A 33 37.811 -2.333 21.060 1.00 1.00 H new ATOM 0 HB3 ALA A 33 39.226 -1.923 22.059 1.00 1.00 H new ATOM 470 N ILE A 34 39.355 0.993 23.142 1.00 1.00 N ATOM 471 CA ILE A 34 39.867 1.698 24.311 1.00 1.00 C ATOM 472 C ILE A 34 39.596 3.196 24.196 1.00 1.00 C ATOM 473 O ILE A 34 39.876 3.960 25.119 1.00 1.00 O ATOM 474 CB ILE A 34 41.371 1.460 24.447 1.00 1.00 C ATOM 475 CG1 ILE A 34 41.637 -0.039 24.595 1.00 1.00 C ATOM 476 CG2 ILE A 34 41.897 2.196 25.681 1.00 1.00 C ATOM 477 CD1 ILE A 34 43.110 -0.329 24.302 1.00 1.00 C ATOM 0 H ILE A 34 39.957 1.039 22.320 1.00 1.00 H new ATOM 0 HA ILE A 34 39.357 1.315 25.195 1.00 1.00 H new ATOM 0 HB ILE A 34 41.880 1.835 23.559 1.00 1.00 H new ATOM 0 HG12 ILE A 34 41.385 -0.366 25.604 1.00 1.00 H new ATOM 0 HG13 ILE A 34 41.002 -0.601 23.910 1.00 1.00 H new ATOM 0 HG21 ILE A 34 42.969 2.025 25.777 1.00 1.00 H new ATOM 0 HG22 ILE A 34 41.707 3.264 25.576 1.00 1.00 H new ATOM 0 HG23 ILE A 34 41.389 1.823 26.571 1.00 1.00 H new ATOM 0 HD11 ILE A 34 43.299 -1.397 24.408 1.00 1.00 H new ATOM 0 HD12 ILE A 34 43.347 -0.018 23.285 1.00 1.00 H new ATOM 0 HD13 ILE A 34 43.736 0.221 25.005 1.00 1.00 H new ATOM 489 N TYR A 35 39.049 3.607 23.056 1.00 1.00 N ATOM 490 CA TYR A 35 38.745 5.016 22.831 1.00 1.00 C ATOM 491 C TYR A 35 37.385 5.371 23.419 1.00 1.00 C ATOM 492 O TYR A 35 37.171 6.493 23.878 1.00 1.00 O ATOM 493 CB TYR A 35 38.748 5.318 21.332 1.00 1.00 C ATOM 494 CG TYR A 35 39.217 6.735 21.103 1.00 1.00 C ATOM 495 CD1 TYR A 35 38.368 7.809 21.393 1.00 1.00 C ATOM 496 CD2 TYR A 35 40.501 6.974 20.598 1.00 1.00 C ATOM 497 CE1 TYR A 35 38.803 9.122 21.179 1.00 1.00 C ATOM 498 CE2 TYR A 35 40.936 8.288 20.385 1.00 1.00 C ATOM 499 CZ TYR A 35 40.087 9.362 20.676 1.00 1.00 C ATOM 500 OH TYR A 35 40.516 10.657 20.464 1.00 1.00 O ATOM 0 H TYR A 35 38.809 2.990 22.280 1.00 1.00 H new ATOM 0 HA TYR A 35 39.510 5.616 23.324 1.00 1.00 H new ATOM 0 HB2 TYR A 35 39.402 4.619 20.811 1.00 1.00 H new ATOM 0 HB3 TYR A 35 37.747 5.184 20.922 1.00 1.00 H new ATOM 0 HD1 TYR A 35 37.377 7.625 21.782 1.00 1.00 H new ATOM 0 HD2 TYR A 35 41.156 6.145 20.373 1.00 1.00 H new ATOM 0 HE1 TYR A 35 38.147 9.951 21.402 1.00 1.00 H new ATOM 0 HE2 TYR A 35 41.927 8.473 19.996 1.00 1.00 H new ATOM 0 HH TYR A 35 41.431 10.645 20.113 1.00 1.00 H new ATOM 510 N MET A 36 36.470 4.409 23.403 1.00 1.00 N ATOM 511 CA MET A 36 35.134 4.634 23.938 1.00 1.00 C ATOM 512 C MET A 36 35.060 4.196 25.395 1.00 1.00 C ATOM 513 O MET A 36 34.193 4.645 26.145 1.00 1.00 O ATOM 514 CB MET A 36 34.106 3.861 23.113 1.00 1.00 C ATOM 515 CG MET A 36 33.756 4.663 21.860 1.00 1.00 C ATOM 516 SD MET A 36 32.297 5.684 22.185 1.00 1.00 S ATOM 517 CE MET A 36 32.775 7.095 21.158 1.00 1.00 C ATOM 0 H MET A 36 36.627 3.473 23.029 1.00 1.00 H new ATOM 0 HA MET A 36 34.914 5.700 23.883 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.506 2.886 22.834 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.209 3.681 23.705 1.00 1.00 H new ATOM 0 HG2 MET A 36 34.597 5.293 21.572 1.00 1.00 H new ATOM 0 HG3 MET A 36 33.563 3.989 21.026 1.00 1.00 H new ATOM 0 HE1 MET A 36 32.002 7.862 21.211 1.00 1.00 H new ATOM 0 HE2 MET A 36 33.718 7.505 21.519 1.00 1.00 H new ATOM 0 HE3 MET A 36 32.893 6.769 20.124 1.00 1.00 H new ATOM 527 N LEU A 37 35.976 3.319 25.791 1.00 1.00 N ATOM 528 CA LEU A 37 36.004 2.834 27.164 1.00 1.00 C ATOM 529 C LEU A 37 36.534 3.919 28.096 1.00 1.00 C ATOM 530 O LEU A 37 36.894 3.648 29.241 1.00 1.00 O ATOM 531 CB LEU A 37 36.890 1.590 27.263 1.00 1.00 C ATOM 532 CG LEU A 37 36.058 0.399 27.749 1.00 1.00 C ATOM 533 CD1 LEU A 37 36.934 -0.855 27.782 1.00 1.00 C ATOM 534 CD2 LEU A 37 35.521 0.678 29.159 1.00 1.00 C ATOM 0 H LEU A 37 36.702 2.933 25.187 1.00 1.00 H new ATOM 0 HA LEU A 37 34.988 2.575 27.463 1.00 1.00 H new ATOM 0 HB2 LEU A 37 37.329 1.366 26.291 1.00 1.00 H new ATOM 0 HB3 LEU A 37 37.715 1.774 27.951 1.00 1.00 H new ATOM 0 HG LEU A 37 35.221 0.246 27.068 1.00 1.00 H new ATOM 0 HD11 LEU A 37 36.343 -1.703 28.128 1.00 1.00 H new ATOM 0 HD12 LEU A 37 37.313 -1.061 26.781 1.00 1.00 H new ATOM 0 HD13 LEU A 37 37.772 -0.696 28.461 1.00 1.00 H new ATOM 0 HD21 LEU A 37 34.930 -0.173 29.498 1.00 1.00 H new ATOM 0 HD22 LEU A 37 36.356 0.836 29.842 1.00 1.00 H new ATOM 0 HD23 LEU A 37 34.895 1.570 29.140 1.00 1.00 H new ATOM 546 N VAL A 38 36.572 5.149 27.591 1.00 1.00 N ATOM 547 CA VAL A 38 37.055 6.279 28.376 1.00 1.00 C ATOM 548 C VAL A 38 36.052 7.426 28.318 1.00 1.00 C ATOM 549 O VAL A 38 36.001 8.266 29.217 1.00 1.00 O ATOM 550 CB VAL A 38 38.406 6.752 27.836 1.00 1.00 C ATOM 551 CG1 VAL A 38 38.908 7.931 28.673 1.00 1.00 C ATOM 552 CG2 VAL A 38 39.415 5.605 27.916 1.00 1.00 C ATOM 0 H VAL A 38 36.275 5.387 26.645 1.00 1.00 H new ATOM 0 HA VAL A 38 37.173 5.960 29.412 1.00 1.00 H new ATOM 0 HB VAL A 38 38.292 7.067 26.799 1.00 1.00 H new ATOM 0 HG11 VAL A 38 39.871 8.267 28.287 1.00 1.00 H new ATOM 0 HG12 VAL A 38 38.189 8.749 28.618 1.00 1.00 H new ATOM 0 HG13 VAL A 38 39.022 7.618 29.711 1.00 1.00 H new ATOM 0 HG21 VAL A 38 40.378 5.940 27.532 1.00 1.00 H new ATOM 0 HG22 VAL A 38 39.528 5.291 28.954 1.00 1.00 H new ATOM 0 HG23 VAL A 38 39.059 4.765 27.320 1.00 1.00 H new ATOM 562 N PHE A 39 35.255 7.453 27.254 1.00 1.00 N ATOM 563 CA PHE A 39 34.255 8.500 27.088 1.00 1.00 C ATOM 564 C PHE A 39 32.999 8.171 27.890 1.00 1.00 C ATOM 565 O PHE A 39 32.687 8.842 28.874 1.00 1.00 O ATOM 566 CB PHE A 39 33.894 8.647 25.608 1.00 1.00 C ATOM 567 CG PHE A 39 34.674 9.793 25.011 1.00 1.00 C ATOM 568 CD1 PHE A 39 36.045 9.913 25.263 1.00 1.00 C ATOM 569 CD2 PHE A 39 34.026 10.736 24.204 1.00 1.00 C ATOM 570 CE1 PHE A 39 36.769 10.976 24.708 1.00 1.00 C ATOM 571 CE2 PHE A 39 34.749 11.798 23.649 1.00 1.00 C ATOM 572 CZ PHE A 39 36.121 11.919 23.901 1.00 1.00 C ATOM 0 H PHE A 39 35.282 6.767 26.500 1.00 1.00 H new ATOM 0 HA PHE A 39 34.672 9.438 27.455 1.00 1.00 H new ATOM 0 HB2 PHE A 39 34.118 7.723 25.074 1.00 1.00 H new ATOM 0 HB3 PHE A 39 32.824 8.826 25.500 1.00 1.00 H new ATOM 0 HD1 PHE A 39 36.545 9.186 25.886 1.00 1.00 H new ATOM 0 HD2 PHE A 39 32.968 10.644 24.010 1.00 1.00 H new ATOM 0 HE1 PHE A 39 37.827 11.068 24.903 1.00 1.00 H new ATOM 0 HE2 PHE A 39 34.248 12.525 23.026 1.00 1.00 H new ATOM 0 HZ PHE A 39 36.679 12.739 23.473 1.00 1.00 H new ATOM 582 N LEU A 40 32.285 7.135 27.464 1.00 1.00 N ATOM 583 CA LEU A 40 31.065 6.728 28.152 1.00 1.00 C ATOM 584 C LEU A 40 31.308 6.615 29.654 1.00 1.00 C ATOM 585 O LEU A 40 30.367 6.508 30.439 1.00 1.00 O ATOM 586 CB LEU A 40 30.572 5.382 27.607 1.00 1.00 C ATOM 587 CG LEU A 40 31.671 4.323 27.747 1.00 1.00 C ATOM 588 CD1 LEU A 40 31.363 3.420 28.943 1.00 1.00 C ATOM 589 CD2 LEU A 40 31.720 3.475 26.473 1.00 1.00 C ATOM 0 H LEU A 40 32.527 6.566 26.653 1.00 1.00 H new ATOM 0 HA LEU A 40 30.304 7.488 27.974 1.00 1.00 H new ATOM 0 HB2 LEU A 40 29.680 5.066 28.149 1.00 1.00 H new ATOM 0 HB3 LEU A 40 30.288 5.487 26.560 1.00 1.00 H new ATOM 0 HG LEU A 40 32.632 4.814 27.901 1.00 1.00 H new ATOM 0 HD11 LEU A 40 32.145 2.667 29.042 1.00 1.00 H new ATOM 0 HD12 LEU A 40 31.321 4.021 29.851 1.00 1.00 H new ATOM 0 HD13 LEU A 40 30.403 2.927 28.789 1.00 1.00 H new ATOM 0 HD21 LEU A 40 32.501 2.720 26.568 1.00 1.00 H new ATOM 0 HD22 LEU A 40 30.758 2.985 26.325 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.937 4.115 25.618 1.00 1.00 H new ATOM 601 N LEU A 41 32.578 6.638 30.046 1.00 1.00 N ATOM 602 CA LEU A 41 32.934 6.537 31.455 1.00 1.00 C ATOM 603 C LEU A 41 32.446 7.763 32.223 1.00 1.00 C ATOM 604 O LEU A 41 31.992 7.653 33.361 1.00 1.00 O ATOM 605 CB LEU A 41 34.454 6.415 31.597 1.00 1.00 C ATOM 606 CG LEU A 41 34.846 4.952 31.838 1.00 1.00 C ATOM 607 CD1 LEU A 41 34.368 4.500 33.222 1.00 1.00 C ATOM 608 CD2 LEU A 41 34.207 4.064 30.765 1.00 1.00 C ATOM 0 H LEU A 41 33.372 6.725 29.412 1.00 1.00 H new ATOM 0 HA LEU A 41 32.455 5.651 31.870 1.00 1.00 H new ATOM 0 HB2 LEU A 41 34.942 6.786 30.696 1.00 1.00 H new ATOM 0 HB3 LEU A 41 34.800 7.033 32.425 1.00 1.00 H new ATOM 0 HG LEU A 41 35.931 4.864 31.788 1.00 1.00 H new ATOM 0 HD11 LEU A 41 34.651 3.460 33.383 1.00 1.00 H new ATOM 0 HD12 LEU A 41 34.828 5.124 33.988 1.00 1.00 H new ATOM 0 HD13 LEU A 41 33.284 4.594 33.281 1.00 1.00 H new ATOM 0 HD21 LEU A 41 34.487 3.025 30.938 1.00 1.00 H new ATOM 0 HD22 LEU A 41 33.122 4.160 30.812 1.00 1.00 H new ATOM 0 HD23 LEU A 41 34.557 4.374 29.780 1.00 1.00 H new ATOM 620 N GLY A 42 32.545 8.930 31.593 1.00 1.00 N ATOM 621 CA GLY A 42 32.112 10.168 32.232 1.00 1.00 C ATOM 622 C GLY A 42 31.649 11.188 31.198 1.00 1.00 C ATOM 623 O GLY A 42 31.783 12.393 31.400 1.00 1.00 O ATOM 0 H GLY A 42 32.917 9.044 30.650 1.00 1.00 H new ATOM 0 HA2 GLY A 42 31.300 9.957 32.928 1.00 1.00 H new ATOM 0 HA3 GLY A 42 32.932 10.585 32.817 1.00 1.00 H new ATOM 627 N THR A 43 31.100 10.696 30.088 1.00 1.00 N ATOM 628 CA THR A 43 30.620 11.574 29.030 1.00 1.00 C ATOM 629 C THR A 43 30.024 10.757 27.889 1.00 1.00 C ATOM 630 O THR A 43 30.603 9.761 27.457 1.00 1.00 O ATOM 631 CB THR A 43 31.768 12.433 28.493 1.00 1.00 C ATOM 632 OG1 THR A 43 31.370 13.038 27.271 1.00 1.00 O ATOM 633 CG2 THR A 43 32.995 11.554 28.251 1.00 1.00 C ATOM 0 H THR A 43 30.979 9.701 29.902 1.00 1.00 H new ATOM 0 HA THR A 43 29.849 12.221 29.447 1.00 1.00 H new ATOM 0 HB THR A 43 32.016 13.206 29.220 1.00 1.00 H new ATOM 0 HG1 THR A 43 32.102 13.590 26.925 1.00 1.00 H new ATOM 0 HG21 THR A 43 33.812 12.166 27.869 1.00 1.00 H new ATOM 0 HG22 THR A 43 33.299 11.088 29.188 1.00 1.00 H new ATOM 0 HG23 THR A 43 32.750 10.780 27.523 1.00 1.00 H new ATOM 641 N THR A 44 28.865 11.192 27.409 1.00 1.00 N ATOM 642 CA THR A 44 28.186 10.503 26.312 1.00 1.00 C ATOM 643 C THR A 44 27.410 9.297 26.828 1.00 1.00 C ATOM 644 O THR A 44 26.827 8.545 26.047 1.00 1.00 O ATOM 645 CB THR A 44 29.204 10.040 25.269 1.00 1.00 C ATOM 646 OG1 THR A 44 30.334 10.901 25.292 1.00 1.00 O ATOM 647 CG2 THR A 44 28.565 10.071 23.881 1.00 1.00 C ATOM 0 H THR A 44 28.375 12.015 27.759 1.00 1.00 H new ATOM 0 HA THR A 44 27.488 11.204 25.855 1.00 1.00 H new ATOM 0 HB THR A 44 29.520 9.022 25.499 1.00 1.00 H new ATOM 0 HG1 THR A 44 31.022 10.522 25.877 1.00 1.00 H new ATOM 0 HG21 THR A 44 29.292 9.741 23.139 1.00 1.00 H new ATOM 0 HG22 THR A 44 27.701 9.407 23.863 1.00 1.00 H new ATOM 0 HG23 THR A 44 28.246 11.087 23.650 1.00 1.00 H new ATOM 655 N GLY A 45 27.407 9.116 28.142 1.00 1.00 N ATOM 656 CA GLY A 45 26.697 7.994 28.740 1.00 1.00 C ATOM 657 C GLY A 45 27.238 7.684 30.131 1.00 1.00 C ATOM 658 O GLY A 45 28.012 6.744 30.311 1.00 1.00 O ATOM 0 H GLY A 45 27.883 9.725 28.808 1.00 1.00 H new ATOM 0 HA2 GLY A 45 25.633 8.224 28.803 1.00 1.00 H new ATOM 0 HA3 GLY A 45 26.796 7.115 28.103 1.00 1.00 H new ATOM 662 N ASN A 46 26.826 8.482 31.110 1.00 1.00 N ATOM 663 CA ASN A 46 27.279 8.282 32.481 1.00 1.00 C ATOM 664 C ASN A 46 26.152 8.577 33.468 1.00 1.00 C ATOM 665 O ASN A 46 26.389 8.749 34.664 1.00 1.00 O ATOM 666 CB ASN A 46 28.473 9.195 32.770 1.00 1.00 C ATOM 667 CG ASN A 46 28.513 10.338 31.761 1.00 1.00 C ATOM 668 OD1 ASN A 46 28.337 11.498 32.129 1.00 1.00 O ATOM 669 ND2 ASN A 46 28.737 10.076 30.502 1.00 1.00 N ATOM 0 H ASN A 46 26.186 9.266 30.982 1.00 1.00 H new ATOM 0 HA ASN A 46 27.581 7.241 32.599 1.00 1.00 H new ATOM 0 HB2 ASN A 46 28.399 9.594 33.781 1.00 1.00 H new ATOM 0 HB3 ASN A 46 29.399 8.623 32.720 1.00 1.00 H new ATOM 0 HD21 ASN A 46 28.766 10.834 29.821 1.00 1.00 H new ATOM 0 HD22 ASN A 46 28.883 9.113 30.200 1.00 1.00 H new ATOM 683 N LEU A 48 24.118 11.298 33.890 1.00 1.00 N ATOM 684 CA LEU A 48 23.749 12.700 33.731 1.00 1.00 C ATOM 685 C LEU A 48 23.667 13.063 32.251 1.00 1.00 C ATOM 686 O LEU A 48 23.305 14.185 31.897 1.00 1.00 O ATOM 687 CB LEU A 48 24.783 13.596 34.422 1.00 1.00 C ATOM 688 CG LEU A 48 24.242 14.082 35.772 1.00 1.00 C ATOM 689 CD1 LEU A 48 23.075 15.050 35.552 1.00 1.00 C ATOM 690 CD2 LEU A 48 23.762 12.882 36.593 1.00 1.00 C ATOM 0 HA LEU A 48 22.772 12.855 34.189 1.00 1.00 H new ATOM 0 HB2 LEU A 48 25.712 13.045 34.571 1.00 1.00 H new ATOM 0 HB3 LEU A 48 25.018 14.450 33.787 1.00 1.00 H new ATOM 0 HG LEU A 48 25.038 14.598 36.309 1.00 1.00 H new ATOM 0 HD11 LEU A 48 22.697 15.390 36.516 1.00 1.00 H new ATOM 0 HD12 LEU A 48 23.418 15.908 34.974 1.00 1.00 H new ATOM 0 HD13 LEU A 48 22.278 14.542 35.009 1.00 1.00 H new ATOM 0 HD21 LEU A 48 23.378 13.228 37.552 1.00 1.00 H new ATOM 0 HD22 LEU A 48 22.971 12.363 36.051 1.00 1.00 H new ATOM 0 HD23 LEU A 48 24.595 12.199 36.761 1.00 1.00 H new ATOM 702 N VAL A 49 24.003 12.106 31.392 1.00 1.00 N ATOM 703 CA VAL A 49 23.962 12.338 29.953 1.00 1.00 C ATOM 704 C VAL A 49 22.594 11.968 29.390 1.00 1.00 C ATOM 705 O VAL A 49 21.890 12.814 28.839 1.00 1.00 O ATOM 706 CB VAL A 49 25.044 11.509 29.259 1.00 1.00 C ATOM 707 CG1 VAL A 49 24.698 11.357 27.777 1.00 1.00 C ATOM 708 CG2 VAL A 49 26.394 12.217 29.397 1.00 1.00 C ATOM 0 H VAL A 49 24.304 11.170 31.664 1.00 1.00 H new ATOM 0 HA VAL A 49 24.143 13.397 29.769 1.00 1.00 H new ATOM 0 HB VAL A 49 25.100 10.524 29.722 1.00 1.00 H new ATOM 0 HG11 VAL A 49 25.469 10.766 27.282 1.00 1.00 H new ATOM 0 HG12 VAL A 49 23.736 10.854 27.678 1.00 1.00 H new ATOM 0 HG13 VAL A 49 24.642 12.342 27.314 1.00 1.00 H new ATOM 0 HG21 VAL A 49 27.166 11.627 28.903 1.00 1.00 H new ATOM 0 HG22 VAL A 49 26.337 13.202 28.934 1.00 1.00 H new ATOM 0 HG23 VAL A 49 26.641 12.327 30.453 1.00 1.00 H new ATOM 718 N LEU A 50 22.224 10.700 29.533 1.00 1.00 N ATOM 719 CA LEU A 50 20.936 10.230 29.033 1.00 1.00 C ATOM 720 C LEU A 50 19.794 10.852 29.829 1.00 1.00 C ATOM 721 O LEU A 50 18.626 10.530 29.612 1.00 1.00 O ATOM 722 CB LEU A 50 20.862 8.705 29.136 1.00 1.00 C ATOM 723 CG LEU A 50 21.217 8.270 30.558 1.00 1.00 C ATOM 724 CD1 LEU A 50 20.067 7.448 31.143 1.00 1.00 C ATOM 725 CD2 LEU A 50 22.487 7.416 30.527 1.00 1.00 C ATOM 0 H LEU A 50 22.792 9.984 29.987 1.00 1.00 H new ATOM 0 HA LEU A 50 20.841 10.529 27.989 1.00 1.00 H new ATOM 0 HB2 LEU A 50 19.860 8.361 28.879 1.00 1.00 H new ATOM 0 HB3 LEU A 50 21.548 8.248 28.423 1.00 1.00 H new ATOM 0 HG LEU A 50 21.385 9.152 31.176 1.00 1.00 H new ATOM 0 HD11 LEU A 50 20.320 7.138 32.157 1.00 1.00 H new ATOM 0 HD12 LEU A 50 19.161 8.054 31.164 1.00 1.00 H new ATOM 0 HD13 LEU A 50 19.899 6.566 30.525 1.00 1.00 H new ATOM 0 HD21 LEU A 50 22.741 7.105 31.540 1.00 1.00 H new ATOM 0 HD22 LEU A 50 22.318 6.534 29.909 1.00 1.00 H new ATOM 0 HD23 LEU A 50 23.308 7.999 30.110 1.00 1.00 H new ATOM 737 N TRP A 51 20.138 11.745 30.751 1.00 1.00 N ATOM 738 CA TRP A 51 19.132 12.406 31.574 1.00 1.00 C ATOM 739 C TRP A 51 18.669 13.702 30.915 1.00 1.00 C ATOM 740 O TRP A 51 17.528 14.127 31.095 1.00 1.00 O ATOM 741 CB TRP A 51 19.707 12.712 32.958 1.00 1.00 C ATOM 742 CG TRP A 51 19.507 14.159 33.272 1.00 1.00 C ATOM 743 CD1 TRP A 51 20.276 15.170 32.805 1.00 1.00 C ATOM 744 CD2 TRP A 51 18.488 14.776 34.111 1.00 1.00 C ATOM 745 NE1 TRP A 51 19.794 16.366 33.304 1.00 1.00 N ATOM 746 CE2 TRP A 51 18.692 16.176 34.114 1.00 1.00 C ATOM 747 CE3 TRP A 51 17.416 14.262 34.863 1.00 1.00 C ATOM 748 CZ2 TRP A 51 17.864 17.036 34.836 1.00 1.00 C ATOM 749 CZ3 TRP A 51 16.579 15.124 35.591 1.00 1.00 C ATOM 750 CH2 TRP A 51 16.804 16.508 35.578 1.00 1.00 C ATOM 0 H TRP A 51 21.099 12.026 30.946 1.00 1.00 H new ATOM 0 HA TRP A 51 18.277 11.738 31.677 1.00 1.00 H new ATOM 0 HB2 TRP A 51 19.218 12.094 33.711 1.00 1.00 H new ATOM 0 HB3 TRP A 51 20.769 12.466 32.985 1.00 1.00 H new ATOM 0 HD1 TRP A 51 21.127 15.060 32.149 1.00 1.00 H new ATOM 0 HE1 TRP A 51 20.203 17.278 33.099 1.00 1.00 H new ATOM 0 HE3 TRP A 51 17.235 13.197 34.881 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 18.041 18.101 34.822 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 15.758 14.719 36.164 1.00 1.00 H new ATOM 0 HH2 TRP A 51 16.158 17.166 36.141 1.00 1.00 H new ATOM 761 N THR A 52 19.562 14.323 30.152 1.00 1.00 N ATOM 762 CA THR A 52 19.234 15.570 29.470 1.00 1.00 C ATOM 763 C THR A 52 18.403 15.295 28.221 1.00 1.00 C ATOM 764 O THR A 52 17.664 16.161 27.753 1.00 1.00 O ATOM 765 CB THR A 52 20.518 16.305 29.080 1.00 1.00 C ATOM 766 OG1 THR A 52 20.245 17.692 28.944 1.00 1.00 O ATOM 767 CG2 THR A 52 21.041 15.754 27.752 1.00 1.00 C ATOM 0 H THR A 52 20.511 13.987 29.991 1.00 1.00 H new ATOM 0 HA THR A 52 18.652 16.192 30.150 1.00 1.00 H new ATOM 0 HB THR A 52 21.271 16.156 29.854 1.00 1.00 H new ATOM 0 HG1 THR A 52 21.067 18.164 28.696 1.00 1.00 H new ATOM 0 HG21 THR A 52 21.956 16.278 27.475 1.00 1.00 H new ATOM 0 HG22 THR A 52 21.251 14.690 27.857 1.00 1.00 H new ATOM 0 HG23 THR A 52 20.290 15.901 26.976 1.00 1.00 H new ATOM 775 N VAL A 53 18.529 14.085 27.687 1.00 1.00 N ATOM 776 CA VAL A 53 17.783 13.706 26.493 1.00 1.00 C ATOM 777 C VAL A 53 16.298 13.569 26.808 1.00 1.00 C ATOM 778 O VAL A 53 15.446 14.007 26.035 1.00 1.00 O ATOM 779 CB VAL A 53 18.315 12.381 25.945 1.00 1.00 C ATOM 780 CG1 VAL A 53 17.427 11.912 24.791 1.00 1.00 C ATOM 781 CG2 VAL A 53 19.746 12.576 25.439 1.00 1.00 C ATOM 0 H VAL A 53 19.136 13.355 28.059 1.00 1.00 H new ATOM 0 HA VAL A 53 17.912 14.487 25.744 1.00 1.00 H new ATOM 0 HB VAL A 53 18.308 11.632 26.737 1.00 1.00 H new ATOM 0 HG11 VAL A 53 17.806 10.968 24.401 1.00 1.00 H new ATOM 0 HG12 VAL A 53 16.407 11.773 25.150 1.00 1.00 H new ATOM 0 HG13 VAL A 53 17.434 12.661 23.999 1.00 1.00 H new ATOM 0 HG21 VAL A 53 20.126 11.632 25.048 1.00 1.00 H new ATOM 0 HG22 VAL A 53 19.753 13.325 24.647 1.00 1.00 H new ATOM 0 HG23 VAL A 53 20.380 12.910 26.260 1.00 1.00 H new ATOM 791 N PHE A 54 15.993 12.958 27.949 1.00 1.00 N ATOM 792 CA PHE A 54 14.607 12.769 28.356 1.00 1.00 C ATOM 793 C PHE A 54 13.977 14.099 28.754 1.00 1.00 C ATOM 794 O PHE A 54 12.755 14.246 28.748 1.00 1.00 O ATOM 795 CB PHE A 54 14.537 11.796 29.535 1.00 1.00 C ATOM 796 CG PHE A 54 13.670 12.384 30.624 1.00 1.00 C ATOM 797 CD1 PHE A 54 12.277 12.261 30.551 1.00 1.00 C ATOM 798 CD2 PHE A 54 14.259 13.052 31.704 1.00 1.00 C ATOM 799 CE1 PHE A 54 11.474 12.806 31.561 1.00 1.00 C ATOM 800 CE2 PHE A 54 13.455 13.597 32.712 1.00 1.00 C ATOM 801 CZ PHE A 54 12.062 13.474 32.640 1.00 1.00 C ATOM 0 H PHE A 54 16.683 12.588 28.603 1.00 1.00 H new ATOM 0 HA PHE A 54 14.054 12.358 27.511 1.00 1.00 H new ATOM 0 HB2 PHE A 54 14.129 10.840 29.207 1.00 1.00 H new ATOM 0 HB3 PHE A 54 15.538 11.600 29.919 1.00 1.00 H new ATOM 0 HD1 PHE A 54 11.822 11.747 29.717 1.00 1.00 H new ATOM 0 HD2 PHE A 54 15.333 13.147 31.760 1.00 1.00 H new ATOM 0 HE1 PHE A 54 10.400 12.710 31.507 1.00 1.00 H new ATOM 0 HE2 PHE A 54 13.909 14.112 33.545 1.00 1.00 H new ATOM 0 HZ PHE A 54 11.442 13.895 33.418 1.00 1.00 H new ATOM 811 N ARG A 55 14.820 15.067 29.099 1.00 1.00 N ATOM 812 CA ARG A 55 14.335 16.383 29.498 1.00 1.00 C ATOM 813 C ARG A 55 13.808 17.149 28.289 1.00 1.00 C ATOM 814 O ARG A 55 12.653 17.577 28.268 1.00 1.00 O ATOM 815 CB ARG A 55 15.464 17.180 30.155 1.00 1.00 C ATOM 816 CG ARG A 55 15.012 17.667 31.533 1.00 1.00 C ATOM 817 CD ARG A 55 14.838 16.469 32.469 1.00 1.00 C ATOM 818 NE ARG A 55 13.496 16.466 33.041 1.00 1.00 N ATOM 819 CZ ARG A 55 13.208 17.188 34.118 1.00 1.00 C ATOM 820 NH1 ARG A 55 14.133 17.916 34.683 1.00 1.00 N ATOM 821 NH2 ARG A 55 12.000 17.169 34.612 1.00 1.00 N ATOM 0 H ARG A 55 15.835 14.966 29.110 1.00 1.00 H new ATOM 0 HA ARG A 55 13.523 16.248 30.212 1.00 1.00 H new ATOM 0 HB2 ARG A 55 16.354 16.558 30.252 1.00 1.00 H new ATOM 0 HB3 ARG A 55 15.736 18.030 29.529 1.00 1.00 H new ATOM 0 HG2 ARG A 55 15.747 18.359 31.944 1.00 1.00 H new ATOM 0 HG3 ARG A 55 14.073 18.213 31.447 1.00 1.00 H new ATOM 0 HD2 ARG A 55 15.010 15.542 31.921 1.00 1.00 H new ATOM 0 HD3 ARG A 55 15.581 16.510 33.266 1.00 1.00 H new ATOM 0 HE ARG A 55 12.767 15.900 32.607 1.00 1.00 H new ATOM 0 HH11 ARG A 55 15.077 17.930 34.297 1.00 1.00 H new ATOM 0 HH12 ARG A 55 13.911 18.470 35.510 1.00 1.00 H new ATOM 0 HH21 ARG A 55 11.278 16.600 34.171 1.00 1.00 H new ATOM 0 HH22 ARG A 55 11.778 17.723 35.439 1.00 1.00 H new ATOM 835 N LYS A 56 14.661 17.319 27.285 1.00 1.00 N ATOM 836 CA LYS A 56 14.270 18.036 26.076 1.00 1.00 C ATOM 837 C LYS A 56 12.994 17.439 25.488 1.00 1.00 C ATOM 838 O LYS A 56 12.185 18.149 24.890 1.00 1.00 O ATOM 839 CB LYS A 56 15.394 17.963 25.040 1.00 1.00 C ATOM 840 CG LYS A 56 15.857 16.512 24.890 1.00 1.00 C ATOM 841 CD LYS A 56 16.864 16.412 23.742 1.00 1.00 C ATOM 842 CE LYS A 56 18.077 17.296 24.043 1.00 1.00 C ATOM 843 NZ LYS A 56 17.816 18.680 23.556 1.00 1.00 N ATOM 0 H LYS A 56 15.621 16.973 27.283 1.00 1.00 H new ATOM 0 HA LYS A 56 14.083 19.078 26.337 1.00 1.00 H new ATOM 0 HB2 LYS A 56 15.044 18.345 24.081 1.00 1.00 H new ATOM 0 HB3 LYS A 56 16.229 18.592 25.349 1.00 1.00 H new ATOM 0 HG2 LYS A 56 16.313 16.167 25.818 1.00 1.00 H new ATOM 0 HG3 LYS A 56 15.002 15.865 24.695 1.00 1.00 H new ATOM 0 HD2 LYS A 56 17.179 15.377 23.611 1.00 1.00 H new ATOM 0 HD3 LYS A 56 16.397 16.724 22.808 1.00 1.00 H new ATOM 0 HE2 LYS A 56 18.275 17.307 25.115 1.00 1.00 H new ATOM 0 HE3 LYS A 56 18.965 16.890 23.559 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 18.570 18.965 22.899 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 16.900 18.708 23.065 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 17.796 19.334 24.364 1.00 1.00 H new ATOM 857 N LYS A 57 12.821 16.134 25.664 1.00 1.00 N ATOM 858 CA LYS A 57 11.639 15.454 25.147 1.00 1.00 C ATOM 859 C LYS A 57 10.511 15.491 26.175 1.00 1.00 C ATOM 860 O LYS A 57 9.857 14.480 26.431 1.00 1.00 O ATOM 861 CB LYS A 57 11.979 14.001 24.809 1.00 1.00 C ATOM 862 CG LYS A 57 12.755 13.952 23.491 1.00 1.00 C ATOM 863 CD LYS A 57 13.689 12.741 23.492 1.00 1.00 C ATOM 864 CE LYS A 57 14.197 12.486 22.071 1.00 1.00 C ATOM 865 NZ LYS A 57 13.267 11.554 21.372 1.00 1.00 N ATOM 0 H LYS A 57 13.478 15.529 26.157 1.00 1.00 H new ATOM 0 HA LYS A 57 11.310 15.968 24.244 1.00 1.00 H new ATOM 0 HB2 LYS A 57 12.573 13.560 25.610 1.00 1.00 H new ATOM 0 HB3 LYS A 57 11.065 13.412 24.728 1.00 1.00 H new ATOM 0 HG2 LYS A 57 12.063 13.890 22.651 1.00 1.00 H new ATOM 0 HG3 LYS A 57 13.331 14.868 23.362 1.00 1.00 H new ATOM 0 HD2 LYS A 57 14.529 12.917 24.164 1.00 1.00 H new ATOM 0 HD3 LYS A 57 13.162 11.862 23.864 1.00 1.00 H new ATOM 0 HE2 LYS A 57 14.267 13.426 21.524 1.00 1.00 H new ATOM 0 HE3 LYS A 57 15.200 12.061 22.103 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 13.611 11.380 20.406 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 13.222 10.654 21.891 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 12.318 11.977 21.330 1.00 1.00 H new ATOM 879 N GLY A 58 10.290 16.665 26.758 1.00 1.00 N ATOM 880 CA GLY A 58 9.238 16.824 27.756 1.00 1.00 C ATOM 881 C GLY A 58 7.967 17.380 27.125 1.00 1.00 C ATOM 882 O GLY A 58 7.216 18.117 27.763 1.00 1.00 O ATOM 0 H GLY A 58 10.820 17.513 26.559 1.00 1.00 H new ATOM 0 HA2 GLY A 58 9.026 15.862 28.223 1.00 1.00 H new ATOM 0 HA3 GLY A 58 9.579 17.493 28.546 1.00 1.00 H new