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 52 THR OG1 : rot 180:sc= 0.988 USER MOD Set 1.2: A 56 LYS NZ :NH3+ -145:sc= 1.16 (180deg=0) 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 USER MOD Single : A 44 THR OG1 : rot -127:sc= 1.07 USER MOD Single : A 46 ASN : amide:sc= -7.69! C(o=-7.7!,f=-6.6!) USER MOD Single : A 57 LYS NZ :NH3+ 155:sc= -0.0143 (180deg=-0.211) USER MOD ----------------------------------------------------------------- ATOM 398 N ALA A 29 41.662 -4.634 17.269 1.00 1.00 N ATOM 399 CA ALA A 29 41.131 -4.141 18.535 1.00 1.00 C ATOM 400 C ALA A 29 42.263 -3.703 19.458 1.00 1.00 C ATOM 401 O ALA A 29 42.452 -4.266 20.537 1.00 1.00 O ATOM 402 CB ALA A 29 40.309 -5.236 19.218 1.00 1.00 C ATOM 0 HA ALA A 29 40.493 -3.282 18.329 1.00 1.00 H new ATOM 0 HB1 ALA A 29 39.916 -4.860 20.163 1.00 1.00 H new ATOM 0 HB2 ALA A 29 39.482 -5.527 18.571 1.00 1.00 H new ATOM 0 HB3 ALA A 29 40.943 -6.102 19.408 1.00 1.00 H new ATOM 408 N LEU A 30 43.012 -2.692 19.027 1.00 1.00 N ATOM 409 CA LEU A 30 44.124 -2.181 19.822 1.00 1.00 C ATOM 410 C LEU A 30 44.111 -0.656 19.841 1.00 1.00 C ATOM 411 O LEU A 30 45.149 -0.018 19.686 1.00 1.00 O ATOM 412 CB LEU A 30 45.451 -2.675 19.241 1.00 1.00 C ATOM 413 CG LEU A 30 45.644 -4.151 19.593 1.00 1.00 C ATOM 414 CD1 LEU A 30 46.219 -4.893 18.385 1.00 1.00 C ATOM 415 CD2 LEU A 30 46.611 -4.272 20.772 1.00 1.00 C ATOM 0 H LEU A 30 42.871 -2.213 18.138 1.00 1.00 H new ATOM 0 HA LEU A 30 44.016 -2.547 20.843 1.00 1.00 H new ATOM 0 HB2 LEU A 30 45.457 -2.544 18.159 1.00 1.00 H new ATOM 0 HB3 LEU A 30 46.277 -2.084 19.638 1.00 1.00 H new ATOM 0 HG LEU A 30 44.683 -4.588 19.864 1.00 1.00 H new ATOM 0 HD11 LEU A 30 46.357 -5.945 18.636 1.00 1.00 H new ATOM 0 HD12 LEU A 30 45.531 -4.807 17.544 1.00 1.00 H new ATOM 0 HD13 LEU A 30 47.180 -4.456 18.113 1.00 1.00 H new ATOM 0 HD21 LEU A 30 46.749 -5.324 21.023 1.00 1.00 H new ATOM 0 HD22 LEU A 30 47.572 -3.835 20.501 1.00 1.00 H new ATOM 0 HD23 LEU A 30 46.202 -3.744 21.633 1.00 1.00 H new ATOM 427 N ILE A 31 42.921 -0.086 20.036 1.00 1.00 N ATOM 428 CA ILE A 31 42.748 1.370 20.084 1.00 1.00 C ATOM 429 C ILE A 31 41.258 1.723 20.088 1.00 1.00 C ATOM 430 O ILE A 31 40.835 2.624 20.810 1.00 1.00 O ATOM 431 CB ILE A 31 43.468 2.065 18.899 1.00 1.00 C ATOM 432 CG1 ILE A 31 44.656 2.889 19.435 1.00 1.00 C ATOM 433 CG2 ILE A 31 42.520 3.003 18.124 1.00 1.00 C ATOM 434 CD1 ILE A 31 44.159 4.047 20.311 1.00 1.00 C ATOM 0 H ILE A 31 42.057 -0.613 20.164 1.00 1.00 H new ATOM 0 HA ILE A 31 43.202 1.734 21.006 1.00 1.00 H new ATOM 0 HB ILE A 31 43.813 1.288 18.217 1.00 1.00 H new ATOM 0 HG12 ILE A 31 45.319 2.247 20.014 1.00 1.00 H new ATOM 0 HG13 ILE A 31 45.239 3.281 18.602 1.00 1.00 H new ATOM 0 HG21 ILE A 31 43.062 3.470 17.302 1.00 1.00 H new ATOM 0 HG22 ILE A 31 41.684 2.428 17.726 1.00 1.00 H new ATOM 0 HG23 ILE A 31 42.143 3.775 18.795 1.00 1.00 H new ATOM 0 HD11 ILE A 31 45.012 4.616 20.680 1.00 1.00 H new ATOM 0 HD12 ILE A 31 43.515 4.699 19.721 1.00 1.00 H new ATOM 0 HD13 ILE A 31 43.596 3.649 21.155 1.00 1.00 H new ATOM 446 N PRO A 32 40.458 1.044 19.297 1.00 1.00 N ATOM 447 CA PRO A 32 38.992 1.314 19.222 1.00 1.00 C ATOM 448 C PRO A 32 38.274 0.942 20.517 1.00 1.00 C ATOM 449 O PRO A 32 37.209 1.477 20.823 1.00 1.00 O ATOM 450 CB PRO A 32 38.501 0.442 18.055 1.00 1.00 C ATOM 451 CG PRO A 32 39.729 -0.043 17.354 1.00 1.00 C ATOM 452 CD PRO A 32 40.842 -0.051 18.394 1.00 1.00 C ATOM 0 HA PRO A 32 38.786 2.374 19.073 1.00 1.00 H new ATOM 0 HB2 PRO A 32 37.904 -0.394 18.418 1.00 1.00 H new ATOM 0 HB3 PRO A 32 37.868 1.016 17.379 1.00 1.00 H new ATOM 0 HG2 PRO A 32 39.574 -1.041 16.944 1.00 1.00 H new ATOM 0 HG3 PRO A 32 39.983 0.609 16.518 1.00 1.00 H new ATOM 0 HD2 PRO A 32 40.898 -1.005 18.918 1.00 1.00 H new ATOM 0 HD3 PRO A 32 41.818 0.122 17.942 1.00 1.00 H new ATOM 460 N ALA A 33 38.866 0.024 21.274 1.00 1.00 N ATOM 461 CA ALA A 33 38.275 -0.409 22.535 1.00 1.00 C ATOM 462 C ALA A 33 38.578 0.597 23.639 1.00 1.00 C ATOM 463 O ALA A 33 37.740 0.856 24.503 1.00 1.00 O ATOM 464 CB ALA A 33 38.826 -1.781 22.926 1.00 1.00 C ATOM 0 H ALA A 33 39.748 -0.432 21.039 1.00 1.00 H new ATOM 0 HA ALA A 33 37.195 -0.476 22.406 1.00 1.00 H new ATOM 0 HB1 ALA A 33 38.380 -2.097 23.869 1.00 1.00 H new ATOM 0 HB2 ALA A 33 38.583 -2.506 22.149 1.00 1.00 H new ATOM 0 HB3 ALA A 33 39.908 -1.720 23.040 1.00 1.00 H new ATOM 470 N ILE A 34 39.779 1.164 23.604 1.00 1.00 N ATOM 471 CA ILE A 34 40.182 2.144 24.606 1.00 1.00 C ATOM 472 C ILE A 34 39.718 3.539 24.204 1.00 1.00 C ATOM 473 O ILE A 34 40.079 4.531 24.838 1.00 1.00 O ATOM 474 CB ILE A 34 41.703 2.134 24.765 1.00 1.00 C ATOM 475 CG1 ILE A 34 42.258 0.801 24.258 1.00 1.00 C ATOM 476 CG2 ILE A 34 42.064 2.308 26.242 1.00 1.00 C ATOM 477 CD1 ILE A 34 43.693 0.621 24.759 1.00 1.00 C ATOM 0 H ILE A 34 40.487 0.964 22.897 1.00 1.00 H new ATOM 0 HA ILE A 34 39.718 1.878 25.556 1.00 1.00 H new ATOM 0 HB ILE A 34 42.134 2.952 24.188 1.00 1.00 H new ATOM 0 HG12 ILE A 34 41.634 -0.021 24.608 1.00 1.00 H new ATOM 0 HG13 ILE A 34 42.236 0.777 23.168 1.00 1.00 H new ATOM 0 HG21 ILE A 34 43.148 2.301 26.355 1.00 1.00 H new ATOM 0 HG22 ILE A 34 41.668 3.257 26.604 1.00 1.00 H new ATOM 0 HG23 ILE A 34 41.634 1.491 26.820 1.00 1.00 H new ATOM 0 HD11 ILE A 34 44.088 -0.328 24.398 1.00 1.00 H new ATOM 0 HD12 ILE A 34 44.313 1.437 24.388 1.00 1.00 H new ATOM 0 HD13 ILE A 34 43.701 0.626 25.849 1.00 1.00 H new ATOM 489 N TYR A 35 38.915 3.608 23.147 1.00 1.00 N ATOM 490 CA TYR A 35 38.405 4.887 22.668 1.00 1.00 C ATOM 491 C TYR A 35 37.029 5.168 23.261 1.00 1.00 C ATOM 492 O TYR A 35 36.789 6.240 23.816 1.00 1.00 O ATOM 493 CB TYR A 35 38.310 4.872 21.141 1.00 1.00 C ATOM 494 CG TYR A 35 39.105 6.022 20.573 1.00 1.00 C ATOM 495 CD1 TYR A 35 40.504 5.954 20.534 1.00 1.00 C ATOM 496 CD2 TYR A 35 38.446 7.156 20.085 1.00 1.00 C ATOM 497 CE1 TYR A 35 41.241 7.022 20.007 1.00 1.00 C ATOM 498 CE2 TYR A 35 39.183 8.223 19.557 1.00 1.00 C ATOM 499 CZ TYR A 35 40.581 8.156 19.519 1.00 1.00 C ATOM 500 OH TYR A 35 41.308 9.206 18.999 1.00 1.00 O ATOM 0 H TYR A 35 38.605 2.799 22.609 1.00 1.00 H new ATOM 0 HA TYR A 35 39.092 5.673 22.982 1.00 1.00 H new ATOM 0 HB2 TYR A 35 38.690 3.927 20.752 1.00 1.00 H new ATOM 0 HB3 TYR A 35 37.268 4.949 20.831 1.00 1.00 H new ATOM 0 HD1 TYR A 35 41.013 5.079 20.910 1.00 1.00 H new ATOM 0 HD2 TYR A 35 37.368 7.208 20.116 1.00 1.00 H new ATOM 0 HE1 TYR A 35 42.319 6.971 19.977 1.00 1.00 H new ATOM 0 HE2 TYR A 35 38.673 9.097 19.179 1.00 1.00 H new ATOM 0 HH TYR A 35 40.697 9.913 18.704 1.00 1.00 H new ATOM 510 N MET A 36 36.132 4.196 23.142 1.00 1.00 N ATOM 511 CA MET A 36 34.783 4.347 23.672 1.00 1.00 C ATOM 512 C MET A 36 34.779 4.174 25.185 1.00 1.00 C ATOM 513 O MET A 36 34.037 4.853 25.895 1.00 1.00 O ATOM 514 CB MET A 36 33.856 3.311 23.034 1.00 1.00 C ATOM 515 CG MET A 36 33.563 3.716 21.590 1.00 1.00 C ATOM 516 SD MET A 36 31.912 4.449 21.491 1.00 1.00 S ATOM 517 CE MET A 36 32.428 6.101 20.960 1.00 1.00 C ATOM 0 H MET A 36 36.313 3.301 22.687 1.00 1.00 H new ATOM 0 HA MET A 36 34.428 5.350 23.434 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.321 2.325 23.060 1.00 1.00 H new ATOM 0 HB3 MET A 36 32.927 3.240 23.600 1.00 1.00 H new ATOM 0 HG2 MET A 36 34.310 4.429 21.243 1.00 1.00 H new ATOM 0 HG3 MET A 36 33.626 2.845 20.937 1.00 1.00 H new ATOM 0 HE1 MET A 36 31.549 6.734 20.835 1.00 1.00 H new ATOM 0 HE2 MET A 36 33.085 6.537 21.713 1.00 1.00 H new ATOM 0 HE3 MET A 36 32.961 6.029 20.012 1.00 1.00 H new ATOM 527 N LEU A 37 35.615 3.265 25.674 1.00 1.00 N ATOM 528 CA LEU A 37 35.700 3.016 27.107 1.00 1.00 C ATOM 529 C LEU A 37 35.945 4.321 27.857 1.00 1.00 C ATOM 530 O LEU A 37 35.645 4.429 29.046 1.00 1.00 O ATOM 531 CB LEU A 37 36.836 2.024 27.393 1.00 1.00 C ATOM 532 CG LEU A 37 36.930 1.733 28.898 1.00 1.00 C ATOM 533 CD1 LEU A 37 35.613 1.131 29.395 1.00 1.00 C ATOM 534 CD2 LEU A 37 38.064 0.735 29.147 1.00 1.00 C ATOM 0 H LEU A 37 36.238 2.693 25.104 1.00 1.00 H new ATOM 0 HA LEU A 37 34.757 2.590 27.449 1.00 1.00 H new ATOM 0 HB2 LEU A 37 36.663 1.096 26.847 1.00 1.00 H new ATOM 0 HB3 LEU A 37 37.782 2.432 27.036 1.00 1.00 H new ATOM 0 HG LEU A 37 37.126 2.662 29.433 1.00 1.00 H new ATOM 0 HD11 LEU A 37 35.686 0.927 30.463 1.00 1.00 H new ATOM 0 HD12 LEU A 37 34.800 1.835 29.215 1.00 1.00 H new ATOM 0 HD13 LEU A 37 35.413 0.202 28.861 1.00 1.00 H new ATOM 0 HD21 LEU A 37 38.136 0.524 30.214 1.00 1.00 H new ATOM 0 HD22 LEU A 37 37.860 -0.190 28.608 1.00 1.00 H new ATOM 0 HD23 LEU A 37 39.005 1.159 28.797 1.00 1.00 H new ATOM 546 N VAL A 38 36.492 5.308 27.152 1.00 1.00 N ATOM 547 CA VAL A 38 36.776 6.607 27.755 1.00 1.00 C ATOM 548 C VAL A 38 35.847 7.677 27.189 1.00 1.00 C ATOM 549 O VAL A 38 35.972 8.857 27.518 1.00 1.00 O ATOM 550 CB VAL A 38 38.232 6.997 27.485 1.00 1.00 C ATOM 551 CG1 VAL A 38 38.690 8.026 28.521 1.00 1.00 C ATOM 552 CG2 VAL A 38 39.116 5.752 27.581 1.00 1.00 C ATOM 0 H VAL A 38 36.746 5.234 26.167 1.00 1.00 H new ATOM 0 HA VAL A 38 36.611 6.533 28.830 1.00 1.00 H new ATOM 0 HB VAL A 38 38.312 7.428 26.487 1.00 1.00 H new ATOM 0 HG11 VAL A 38 39.726 8.302 28.326 1.00 1.00 H new ATOM 0 HG12 VAL A 38 38.060 8.913 28.456 1.00 1.00 H new ATOM 0 HG13 VAL A 38 38.610 7.597 29.520 1.00 1.00 H new ATOM 0 HG21 VAL A 38 40.153 6.027 27.389 1.00 1.00 H new ATOM 0 HG22 VAL A 38 39.033 5.323 28.580 1.00 1.00 H new ATOM 0 HG23 VAL A 38 38.792 5.018 26.843 1.00 1.00 H new ATOM 562 N PHE A 39 34.914 7.256 26.339 1.00 1.00 N ATOM 563 CA PHE A 39 33.965 8.186 25.732 1.00 1.00 C ATOM 564 C PHE A 39 32.574 7.996 26.330 1.00 1.00 C ATOM 565 O PHE A 39 31.609 8.623 25.893 1.00 1.00 O ATOM 566 CB PHE A 39 33.907 7.961 24.220 1.00 1.00 C ATOM 567 CG PHE A 39 33.586 9.266 23.530 1.00 1.00 C ATOM 568 CD1 PHE A 39 34.571 10.255 23.412 1.00 1.00 C ATOM 569 CD2 PHE A 39 32.307 9.487 23.008 1.00 1.00 C ATOM 570 CE1 PHE A 39 34.274 11.465 22.774 1.00 1.00 C ATOM 571 CE2 PHE A 39 32.010 10.696 22.368 1.00 1.00 C ATOM 572 CZ PHE A 39 32.994 11.685 22.251 1.00 1.00 C ATOM 0 H PHE A 39 34.795 6.283 26.056 1.00 1.00 H new ATOM 0 HA PHE A 39 34.301 9.203 25.935 1.00 1.00 H new ATOM 0 HB2 PHE A 39 34.861 7.573 23.862 1.00 1.00 H new ATOM 0 HB3 PHE A 39 33.149 7.215 23.981 1.00 1.00 H new ATOM 0 HD1 PHE A 39 35.559 10.084 23.813 1.00 1.00 H new ATOM 0 HD2 PHE A 39 31.548 8.724 23.099 1.00 1.00 H new ATOM 0 HE1 PHE A 39 35.032 12.229 22.685 1.00 1.00 H new ATOM 0 HE2 PHE A 39 31.023 10.866 21.965 1.00 1.00 H new ATOM 0 HZ PHE A 39 32.766 12.618 21.757 1.00 1.00 H new ATOM 582 N LEU A 40 32.481 7.128 27.331 1.00 1.00 N ATOM 583 CA LEU A 40 31.204 6.862 27.983 1.00 1.00 C ATOM 584 C LEU A 40 31.418 6.513 29.452 1.00 1.00 C ATOM 585 O LEU A 40 30.481 6.541 30.250 1.00 1.00 O ATOM 586 CB LEU A 40 30.486 5.708 27.282 1.00 1.00 C ATOM 587 CG LEU A 40 31.367 4.456 27.316 1.00 1.00 C ATOM 588 CD1 LEU A 40 30.835 3.485 28.371 1.00 1.00 C ATOM 589 CD2 LEU A 40 31.341 3.780 25.944 1.00 1.00 C ATOM 0 H LEU A 40 33.269 6.600 27.707 1.00 1.00 H new ATOM 0 HA LEU A 40 30.591 7.761 27.918 1.00 1.00 H new ATOM 0 HB2 LEU A 40 29.534 5.508 27.773 1.00 1.00 H new ATOM 0 HB3 LEU A 40 30.262 5.979 26.250 1.00 1.00 H new ATOM 0 HG LEU A 40 32.390 4.738 27.565 1.00 1.00 H new ATOM 0 HD11 LEU A 40 31.462 2.594 28.395 1.00 1.00 H new ATOM 0 HD12 LEU A 40 30.851 3.966 29.349 1.00 1.00 H new ATOM 0 HD13 LEU A 40 29.812 3.202 28.122 1.00 1.00 H new ATOM 0 HD21 LEU A 40 31.968 2.888 25.966 1.00 1.00 H new ATOM 0 HD22 LEU A 40 30.318 3.498 25.697 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.719 4.471 25.191 1.00 1.00 H new ATOM 601 N LEU A 41 32.657 6.185 29.800 1.00 1.00 N ATOM 602 CA LEU A 41 32.986 5.832 31.175 1.00 1.00 C ATOM 603 C LEU A 41 32.272 6.760 32.152 1.00 1.00 C ATOM 604 O LEU A 41 31.746 6.316 33.173 1.00 1.00 O ATOM 605 CB LEU A 41 34.498 5.928 31.388 1.00 1.00 C ATOM 606 CG LEU A 41 35.034 4.578 31.871 1.00 1.00 C ATOM 607 CD1 LEU A 41 36.555 4.657 32.018 1.00 1.00 C ATOM 608 CD2 LEU A 41 34.409 4.238 33.226 1.00 1.00 C ATOM 0 H LEU A 41 33.445 6.156 29.153 1.00 1.00 H new ATOM 0 HA LEU A 41 32.657 4.809 31.358 1.00 1.00 H new ATOM 0 HB2 LEU A 41 34.989 6.214 30.458 1.00 1.00 H new ATOM 0 HB3 LEU A 41 34.724 6.704 32.120 1.00 1.00 H new ATOM 0 HG LEU A 41 34.778 3.804 31.147 1.00 1.00 H new ATOM 0 HD11 LEU A 41 36.938 3.696 32.362 1.00 1.00 H new ATOM 0 HD12 LEU A 41 37.001 4.901 31.054 1.00 1.00 H new ATOM 0 HD13 LEU A 41 36.811 5.430 32.743 1.00 1.00 H new ATOM 0 HD21 LEU A 41 34.790 3.277 33.571 1.00 1.00 H new ATOM 0 HD22 LEU A 41 34.666 5.011 33.950 1.00 1.00 H new ATOM 0 HD23 LEU A 41 33.325 4.183 33.123 1.00 1.00 H new ATOM 620 N GLY A 42 32.257 8.050 31.831 1.00 1.00 N ATOM 621 CA GLY A 42 31.602 9.030 32.689 1.00 1.00 C ATOM 622 C GLY A 42 31.836 10.449 32.179 1.00 1.00 C ATOM 623 O GLY A 42 31.897 11.395 32.964 1.00 1.00 O ATOM 0 H GLY A 42 32.687 8.438 30.991 1.00 1.00 H new ATOM 0 HA2 GLY A 42 30.532 8.826 32.728 1.00 1.00 H new ATOM 0 HA3 GLY A 42 31.982 8.939 33.707 1.00 1.00 H new ATOM 627 N THR A 43 31.964 10.587 30.861 1.00 1.00 N ATOM 628 CA THR A 43 32.189 11.897 30.257 1.00 1.00 C ATOM 629 C THR A 43 30.938 12.373 29.526 1.00 1.00 C ATOM 630 O THR A 43 30.427 13.460 29.793 1.00 1.00 O ATOM 631 CB THR A 43 33.359 11.823 29.274 1.00 1.00 C ATOM 632 OG1 THR A 43 33.101 12.677 28.168 1.00 1.00 O ATOM 633 CG2 THR A 43 33.528 10.385 28.783 1.00 1.00 C ATOM 0 H THR A 43 31.916 9.815 30.196 1.00 1.00 H new ATOM 0 HA THR A 43 32.424 12.607 31.050 1.00 1.00 H new ATOM 0 HB THR A 43 34.274 12.142 29.774 1.00 1.00 H new ATOM 0 HG1 THR A 43 33.850 12.632 27.538 1.00 1.00 H new ATOM 0 HG21 THR A 43 34.362 10.335 28.083 1.00 1.00 H new ATOM 0 HG22 THR A 43 33.728 9.732 29.632 1.00 1.00 H new ATOM 0 HG23 THR A 43 32.615 10.062 28.283 1.00 1.00 H new ATOM 641 N THR A 44 30.449 11.552 28.602 1.00 1.00 N ATOM 642 CA THR A 44 29.257 11.900 27.838 1.00 1.00 C ATOM 643 C THR A 44 28.013 11.807 28.713 1.00 1.00 C ATOM 644 O THR A 44 27.743 12.695 29.522 1.00 1.00 O ATOM 645 CB THR A 44 29.112 10.959 26.640 1.00 1.00 C ATOM 646 OG1 THR A 44 29.413 9.631 27.043 1.00 1.00 O ATOM 647 CG2 THR A 44 30.073 11.389 25.530 1.00 1.00 C ATOM 0 H THR A 44 30.857 10.647 28.365 1.00 1.00 H new ATOM 0 HA THR A 44 29.362 12.926 27.484 1.00 1.00 H new ATOM 0 HB THR A 44 28.089 11.002 26.267 1.00 1.00 H new ATOM 0 HG1 THR A 44 30.089 9.252 26.443 1.00 1.00 H new ATOM 0 HG21 THR A 44 29.968 10.718 24.678 1.00 1.00 H new ATOM 0 HG22 THR A 44 29.839 12.408 25.220 1.00 1.00 H new ATOM 0 HG23 THR A 44 31.098 11.349 25.900 1.00 1.00 H new ATOM 655 N GLY A 45 27.257 10.726 28.548 1.00 1.00 N ATOM 656 CA GLY A 45 26.042 10.528 29.329 1.00 1.00 C ATOM 657 C GLY A 45 25.888 9.067 29.735 1.00 1.00 C ATOM 658 O GLY A 45 25.450 8.764 30.845 1.00 1.00 O ATOM 0 H GLY A 45 27.463 9.979 27.885 1.00 1.00 H new ATOM 0 HA2 GLY A 45 26.071 11.156 30.220 1.00 1.00 H new ATOM 0 HA3 GLY A 45 25.175 10.841 28.746 1.00 1.00 H new ATOM 662 N ASN A 46 26.252 8.165 28.829 1.00 1.00 N ATOM 663 CA ASN A 46 26.149 6.735 29.103 1.00 1.00 C ATOM 664 C ASN A 46 24.848 6.421 29.833 1.00 1.00 C ATOM 665 O ASN A 46 24.859 5.992 30.986 1.00 1.00 O ATOM 666 CB ASN A 46 27.337 6.281 29.954 1.00 1.00 C ATOM 667 CG ASN A 46 27.281 6.945 31.325 1.00 1.00 C ATOM 668 OD1 ASN A 46 26.824 6.337 32.294 1.00 1.00 O ATOM 669 ND2 ASN A 46 27.722 8.165 31.468 1.00 1.00 N ATOM 0 H ASN A 46 26.618 8.396 27.905 1.00 1.00 H new ATOM 0 HA ASN A 46 26.156 6.200 28.153 1.00 1.00 H new ATOM 0 HB2 ASN A 46 27.322 5.197 30.065 1.00 1.00 H new ATOM 0 HB3 ASN A 46 28.271 6.537 29.455 1.00 1.00 H new ATOM 0 HD21 ASN A 46 27.688 8.616 32.382 1.00 1.00 H new ATOM 0 HD22 ASN A 46 28.100 8.668 30.665 1.00 1.00 H new ATOM 683 N LEU A 48 21.421 7.667 27.955 1.00 1.00 N ATOM 684 CA LEU A 48 20.417 7.981 26.945 1.00 1.00 C ATOM 685 C LEU A 48 21.071 8.615 25.721 1.00 1.00 C ATOM 686 O LEU A 48 20.385 9.080 24.809 1.00 1.00 O ATOM 687 CB LEU A 48 19.374 8.940 27.522 1.00 1.00 C ATOM 688 CG LEU A 48 18.022 8.230 27.614 1.00 1.00 C ATOM 689 CD1 LEU A 48 17.024 9.125 28.352 1.00 1.00 C ATOM 690 CD2 LEU A 48 17.501 7.944 26.202 1.00 1.00 C ATOM 0 HA LEU A 48 19.929 7.054 26.645 1.00 1.00 H new ATOM 0 HB2 LEU A 48 19.685 9.281 28.509 1.00 1.00 H new ATOM 0 HB3 LEU A 48 19.290 9.825 26.891 1.00 1.00 H new ATOM 0 HG LEU A 48 18.140 7.292 28.157 1.00 1.00 H new ATOM 0 HD11 LEU A 48 16.061 8.619 28.417 1.00 1.00 H new ATOM 0 HD12 LEU A 48 17.394 9.332 29.356 1.00 1.00 H new ATOM 0 HD13 LEU A 48 16.905 10.063 27.809 1.00 1.00 H new ATOM 0 HD21 LEU A 48 16.538 7.438 26.265 1.00 1.00 H new ATOM 0 HD22 LEU A 48 17.383 8.883 25.661 1.00 1.00 H new ATOM 0 HD23 LEU A 48 18.211 7.307 25.674 1.00 1.00 H new ATOM 702 N VAL A 49 22.399 8.628 25.706 1.00 1.00 N ATOM 703 CA VAL A 49 23.135 9.208 24.588 1.00 1.00 C ATOM 704 C VAL A 49 23.453 8.142 23.545 1.00 1.00 C ATOM 705 O VAL A 49 23.570 8.437 22.355 1.00 1.00 O ATOM 706 CB VAL A 49 24.435 9.839 25.087 1.00 1.00 C ATOM 707 CG1 VAL A 49 25.216 10.409 23.901 1.00 1.00 C ATOM 708 CG2 VAL A 49 24.109 10.965 26.070 1.00 1.00 C ATOM 0 H VAL A 49 22.985 8.247 26.449 1.00 1.00 H new ATOM 0 HA VAL A 49 22.512 9.976 24.129 1.00 1.00 H new ATOM 0 HB VAL A 49 25.038 9.081 25.587 1.00 1.00 H new ATOM 0 HG11 VAL A 49 26.143 10.859 24.258 1.00 1.00 H new ATOM 0 HG12 VAL A 49 25.448 9.608 23.199 1.00 1.00 H new ATOM 0 HG13 VAL A 49 24.614 11.167 23.400 1.00 1.00 H new ATOM 0 HG21 VAL A 49 25.035 11.416 26.427 1.00 1.00 H new ATOM 0 HG22 VAL A 49 23.506 11.722 25.569 1.00 1.00 H new ATOM 0 HG23 VAL A 49 23.553 10.560 26.916 1.00 1.00 H new ATOM 718 N LEU A 50 23.590 6.899 23.998 1.00 1.00 N ATOM 719 CA LEU A 50 23.894 5.797 23.092 1.00 1.00 C ATOM 720 C LEU A 50 22.642 5.369 22.335 1.00 1.00 C ATOM 721 O LEU A 50 22.708 4.547 21.421 1.00 1.00 O ATOM 722 CB LEU A 50 24.460 4.595 23.864 1.00 1.00 C ATOM 723 CG LEU A 50 24.317 4.804 25.377 1.00 1.00 C ATOM 724 CD1 LEU A 50 22.834 4.857 25.758 1.00 1.00 C ATOM 725 CD2 LEU A 50 24.980 3.634 26.108 1.00 1.00 C ATOM 0 H LEU A 50 23.496 6.632 24.978 1.00 1.00 H new ATOM 0 HA LEU A 50 24.644 6.146 22.381 1.00 1.00 H new ATOM 0 HB2 LEU A 50 23.936 3.687 23.567 1.00 1.00 H new ATOM 0 HB3 LEU A 50 25.511 4.455 23.609 1.00 1.00 H new ATOM 0 HG LEU A 50 24.795 5.742 25.659 1.00 1.00 H new ATOM 0 HD11 LEU A 50 22.740 5.006 26.834 1.00 1.00 H new ATOM 0 HD12 LEU A 50 22.353 5.683 25.234 1.00 1.00 H new ATOM 0 HD13 LEU A 50 22.353 3.920 25.478 1.00 1.00 H new ATOM 0 HD21 LEU A 50 24.883 3.775 27.184 1.00 1.00 H new ATOM 0 HD22 LEU A 50 24.494 2.702 25.819 1.00 1.00 H new ATOM 0 HD23 LEU A 50 26.036 3.590 25.842 1.00 1.00 H new ATOM 737 N TRP A 51 21.502 5.933 22.721 1.00 1.00 N ATOM 738 CA TRP A 51 20.239 5.603 22.071 1.00 1.00 C ATOM 739 C TRP A 51 20.120 6.326 20.734 1.00 1.00 C ATOM 740 O TRP A 51 19.535 5.806 19.784 1.00 1.00 O ATOM 741 CB TRP A 51 19.069 5.996 22.973 1.00 1.00 C ATOM 742 CG TRP A 51 18.219 7.009 22.275 1.00 1.00 C ATOM 743 CD1 TRP A 51 18.542 8.312 22.109 1.00 1.00 C ATOM 744 CD2 TRP A 51 16.916 6.827 21.647 1.00 1.00 C ATOM 745 NE1 TRP A 51 17.521 8.941 21.419 1.00 1.00 N ATOM 746 CE2 TRP A 51 16.497 8.068 21.114 1.00 1.00 C ATOM 747 CE3 TRP A 51 16.067 5.716 21.492 1.00 1.00 C ATOM 748 CZ2 TRP A 51 15.277 8.202 20.448 1.00 1.00 C ATOM 749 CZ3 TRP A 51 14.839 5.848 20.823 1.00 1.00 C ATOM 750 CH2 TRP A 51 14.445 7.089 20.302 1.00 1.00 C ATOM 0 H TRP A 51 21.427 6.616 23.475 1.00 1.00 H new ATOM 0 HA TRP A 51 20.214 4.528 21.893 1.00 1.00 H new ATOM 0 HB2 TRP A 51 18.475 5.116 23.220 1.00 1.00 H new ATOM 0 HB3 TRP A 51 19.442 6.404 23.913 1.00 1.00 H new ATOM 0 HD1 TRP A 51 19.449 8.784 22.458 1.00 1.00 H new ATOM 0 HE1 TRP A 51 17.525 9.929 21.167 1.00 1.00 H new ATOM 0 HE3 TRP A 51 16.361 4.756 21.890 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 14.978 9.160 20.048 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 14.195 4.989 20.709 1.00 1.00 H new ATOM 0 HH2 TRP A 51 13.500 7.184 19.789 1.00 1.00 H new ATOM 761 N THR A 52 20.680 7.530 20.666 1.00 1.00 N ATOM 762 CA THR A 52 20.630 8.317 19.439 1.00 1.00 C ATOM 763 C THR A 52 21.500 7.680 18.361 1.00 1.00 C ATOM 764 O THR A 52 21.250 7.852 17.168 1.00 1.00 O ATOM 765 CB THR A 52 21.113 9.743 19.713 1.00 1.00 C ATOM 766 OG1 THR A 52 20.566 10.621 18.738 1.00 1.00 O ATOM 767 CG2 THR A 52 22.640 9.789 19.645 1.00 1.00 C ATOM 0 H THR A 52 21.170 7.979 21.440 1.00 1.00 H new ATOM 0 HA THR A 52 19.598 8.346 19.088 1.00 1.00 H new ATOM 0 HB THR A 52 20.787 10.053 20.706 1.00 1.00 H new ATOM 0 HG1 THR A 52 20.873 11.535 18.912 1.00 1.00 H new ATOM 0 HG21 THR A 52 22.982 10.805 19.840 1.00 1.00 H new ATOM 0 HG22 THR A 52 23.058 9.115 20.393 1.00 1.00 H new ATOM 0 HG23 THR A 52 22.970 9.479 18.653 1.00 1.00 H new ATOM 775 N VAL A 53 22.521 6.945 18.788 1.00 1.00 N ATOM 776 CA VAL A 53 23.422 6.287 17.849 1.00 1.00 C ATOM 777 C VAL A 53 22.696 5.171 17.104 1.00 1.00 C ATOM 778 O VAL A 53 22.679 5.142 15.874 1.00 1.00 O ATOM 779 CB VAL A 53 24.623 5.708 18.596 1.00 1.00 C ATOM 780 CG1 VAL A 53 25.546 4.995 17.605 1.00 1.00 C ATOM 781 CG2 VAL A 53 25.391 6.841 19.281 1.00 1.00 C ATOM 0 H VAL A 53 22.745 6.790 19.771 1.00 1.00 H new ATOM 0 HA VAL A 53 23.767 7.026 17.126 1.00 1.00 H new ATOM 0 HB VAL A 53 24.276 4.997 19.346 1.00 1.00 H new ATOM 0 HG11 VAL A 53 26.403 4.582 18.138 1.00 1.00 H new ATOM 0 HG12 VAL A 53 25.000 4.189 17.115 1.00 1.00 H new ATOM 0 HG13 VAL A 53 25.893 5.706 16.855 1.00 1.00 H new ATOM 0 HG21 VAL A 53 26.248 6.429 19.814 1.00 1.00 H new ATOM 0 HG22 VAL A 53 25.738 7.551 18.530 1.00 1.00 H new ATOM 0 HG23 VAL A 53 24.735 7.350 19.987 1.00 1.00 H new ATOM 791 N PHE A 54 22.098 4.254 17.858 1.00 1.00 N ATOM 792 CA PHE A 54 21.374 3.141 17.258 1.00 1.00 C ATOM 793 C PHE A 54 20.445 3.639 16.155 1.00 1.00 C ATOM 794 O PHE A 54 20.124 2.904 15.221 1.00 1.00 O ATOM 795 CB PHE A 54 20.557 2.413 18.327 1.00 1.00 C ATOM 796 CG PHE A 54 19.130 2.263 17.855 1.00 1.00 C ATOM 797 CD1 PHE A 54 18.815 1.327 16.861 1.00 1.00 C ATOM 798 CD2 PHE A 54 18.122 3.061 18.409 1.00 1.00 C ATOM 799 CE1 PHE A 54 17.493 1.189 16.424 1.00 1.00 C ATOM 800 CE2 PHE A 54 16.800 2.923 17.971 1.00 1.00 C ATOM 801 CZ PHE A 54 16.485 1.986 16.978 1.00 1.00 C ATOM 0 H PHE A 54 22.100 4.260 18.878 1.00 1.00 H new ATOM 0 HA PHE A 54 22.098 2.452 16.823 1.00 1.00 H new ATOM 0 HB2 PHE A 54 20.990 1.433 18.526 1.00 1.00 H new ATOM 0 HB3 PHE A 54 20.585 2.970 19.263 1.00 1.00 H new ATOM 0 HD1 PHE A 54 19.593 0.712 16.432 1.00 1.00 H new ATOM 0 HD2 PHE A 54 18.365 3.783 19.174 1.00 1.00 H new ATOM 0 HE1 PHE A 54 17.250 0.467 15.659 1.00 1.00 H new ATOM 0 HE2 PHE A 54 16.023 3.539 18.398 1.00 1.00 H new ATOM 0 HZ PHE A 54 15.465 1.879 16.640 1.00 1.00 H new ATOM 811 N ARG A 55 20.017 4.892 16.270 1.00 1.00 N ATOM 812 CA ARG A 55 19.124 5.478 15.277 1.00 1.00 C ATOM 813 C ARG A 55 19.915 5.974 14.072 1.00 1.00 C ATOM 814 O ARG A 55 19.527 5.745 12.926 1.00 1.00 O ATOM 815 CB ARG A 55 18.350 6.644 15.896 1.00 1.00 C ATOM 816 CG ARG A 55 16.923 6.658 15.343 1.00 1.00 C ATOM 817 CD ARG A 55 16.261 7.997 15.675 1.00 1.00 C ATOM 818 NE ARG A 55 16.234 8.851 14.493 1.00 1.00 N ATOM 819 CZ ARG A 55 15.742 10.085 14.549 1.00 1.00 C ATOM 820 NH1 ARG A 55 15.274 10.550 15.675 1.00 1.00 N ATOM 821 NH2 ARG A 55 15.727 10.831 13.479 1.00 1.00 N ATOM 0 H ARG A 55 20.272 5.517 17.035 1.00 1.00 H new ATOM 0 HA ARG A 55 18.424 4.711 14.947 1.00 1.00 H new ATOM 0 HB2 ARG A 55 18.330 6.546 16.981 1.00 1.00 H new ATOM 0 HB3 ARG A 55 18.849 7.587 15.670 1.00 1.00 H new ATOM 0 HG2 ARG A 55 16.938 6.505 14.264 1.00 1.00 H new ATOM 0 HG3 ARG A 55 16.347 5.839 15.773 1.00 1.00 H new ATOM 0 HD2 ARG A 55 15.246 7.830 16.035 1.00 1.00 H new ATOM 0 HD3 ARG A 55 16.807 8.492 16.478 1.00 1.00 H new ATOM 0 HE ARG A 55 16.598 8.496 13.609 1.00 1.00 H new ATOM 0 HH11 ARG A 55 15.286 9.967 16.512 1.00 1.00 H new ATOM 0 HH12 ARG A 55 14.897 11.497 15.718 1.00 1.00 H new ATOM 0 HH21 ARG A 55 16.093 10.468 12.599 1.00 1.00 H new ATOM 0 HH22 ARG A 55 15.349 11.778 13.522 1.00 1.00 H new ATOM 835 N LYS A 56 21.026 6.655 14.336 1.00 1.00 N ATOM 836 CA LYS A 56 21.865 7.177 13.264 1.00 1.00 C ATOM 837 C LYS A 56 22.117 6.105 12.209 1.00 1.00 C ATOM 838 O LYS A 56 22.573 6.402 11.104 1.00 1.00 O ATOM 839 CB LYS A 56 23.201 7.660 13.833 1.00 1.00 C ATOM 840 CG LYS A 56 23.262 9.187 13.774 1.00 1.00 C ATOM 841 CD LYS A 56 22.102 9.778 14.578 1.00 1.00 C ATOM 842 CE LYS A 56 22.638 10.831 15.550 1.00 1.00 C ATOM 843 NZ LYS A 56 21.498 11.490 16.245 1.00 1.00 N ATOM 0 H LYS A 56 21.364 6.857 15.277 1.00 1.00 H new ATOM 0 HA LYS A 56 21.345 8.014 12.798 1.00 1.00 H new ATOM 0 HB2 LYS A 56 23.313 7.321 14.863 1.00 1.00 H new ATOM 0 HB3 LYS A 56 24.026 7.231 13.265 1.00 1.00 H new ATOM 0 HG2 LYS A 56 24.212 9.539 14.175 1.00 1.00 H new ATOM 0 HG3 LYS A 56 23.209 9.524 12.739 1.00 1.00 H new ATOM 0 HD2 LYS A 56 21.371 10.227 13.905 1.00 1.00 H new ATOM 0 HD3 LYS A 56 21.587 8.989 15.127 1.00 1.00 H new ATOM 0 HE2 LYS A 56 23.302 10.365 16.278 1.00 1.00 H new ATOM 0 HE3 LYS A 56 23.227 11.573 15.011 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 21.724 12.492 16.409 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 20.644 11.419 15.655 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 21.329 11.020 17.157 1.00 1.00 H new ATOM 857 N LYS A 57 21.820 4.857 12.557 1.00 1.00 N ATOM 858 CA LYS A 57 22.019 3.749 11.631 1.00 1.00 C ATOM 859 C LYS A 57 20.748 3.487 10.830 1.00 1.00 C ATOM 860 O LYS A 57 20.385 2.338 10.580 1.00 1.00 O ATOM 861 CB LYS A 57 22.413 2.483 12.401 1.00 1.00 C ATOM 862 CG LYS A 57 23.055 2.863 13.739 1.00 1.00 C ATOM 863 CD LYS A 57 24.243 3.797 13.495 1.00 1.00 C ATOM 864 CE LYS A 57 25.391 3.419 14.432 1.00 1.00 C ATOM 865 NZ LYS A 57 25.998 2.134 13.980 1.00 1.00 N ATOM 0 H LYS A 57 21.444 4.589 13.466 1.00 1.00 H new ATOM 0 HA LYS A 57 22.821 4.016 10.943 1.00 1.00 H new ATOM 0 HB2 LYS A 57 21.533 1.863 12.573 1.00 1.00 H new ATOM 0 HB3 LYS A 57 23.110 1.889 11.809 1.00 1.00 H new ATOM 0 HG2 LYS A 57 22.321 3.352 14.379 1.00 1.00 H new ATOM 0 HG3 LYS A 57 23.387 1.966 14.262 1.00 1.00 H new ATOM 0 HD2 LYS A 57 24.568 3.725 12.457 1.00 1.00 H new ATOM 0 HD3 LYS A 57 23.946 4.832 13.665 1.00 1.00 H new ATOM 0 HE2 LYS A 57 26.144 4.207 14.438 1.00 1.00 H new ATOM 0 HE3 LYS A 57 25.024 3.321 15.454 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 26.984 2.082 14.307 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 25.459 1.337 14.376 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 25.975 2.086 12.941 1.00 1.00 H new ATOM 879 N GLY A 58 20.078 4.562 10.431 1.00 1.00 N ATOM 880 CA GLY A 58 18.848 4.439 9.657 1.00 1.00 C ATOM 881 C GLY A 58 19.109 4.684 8.175 1.00 1.00 C ATOM 882 O GLY A 58 19.031 5.816 7.699 1.00 1.00 O ATOM 0 H GLY A 58 20.363 5.521 10.628 1.00 1.00 H new ATOM 0 HA2 GLY A 58 18.425 3.444 9.796 1.00 1.00 H new ATOM 0 HA3 GLY A 58 18.111 5.153 10.023 1.00 1.00 H new