USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=7 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 -137:sc= -1.35 (180deg=-1.92!) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.00879 USER MOD Single : A 46 ASN : amide:sc= -0.391 K(o=-0.39,f=-0.9) USER MOD Single : A 52 THR OG1 : rot -39:sc= 0.00213 USER MOD Single : A 56 LYS NZ :NH3+ 172:sc= -1.45 (180deg=-1.73) USER MOD Single : A 57 LYS NZ :NH3+ -134:sc= -3.79! (180deg=-8.34!) USER MOD ----------------------------------------------------------------- ATOM 398 N ALA A 29 39.346 -2.376 14.531 1.00 1.00 N ATOM 399 CA ALA A 29 38.839 -2.573 15.885 1.00 1.00 C ATOM 400 C ALA A 29 39.971 -2.961 16.831 1.00 1.00 C ATOM 401 O ALA A 29 39.826 -3.869 17.649 1.00 1.00 O ATOM 402 CB ALA A 29 37.771 -3.669 15.887 1.00 1.00 C ATOM 0 HA ALA A 29 38.400 -1.636 16.229 1.00 1.00 H new ATOM 0 HB1 ALA A 29 37.397 -3.811 16.901 1.00 1.00 H new ATOM 0 HB2 ALA A 29 36.948 -3.377 15.234 1.00 1.00 H new ATOM 0 HB3 ALA A 29 38.206 -4.601 15.527 1.00 1.00 H new ATOM 408 N LEU A 30 41.096 -2.262 16.714 1.00 1.00 N ATOM 409 CA LEU A 30 42.248 -2.538 17.565 1.00 1.00 C ATOM 410 C LEU A 30 42.859 -1.236 18.074 1.00 1.00 C ATOM 411 O LEU A 30 44.040 -0.975 17.862 1.00 1.00 O ATOM 412 CB LEU A 30 43.300 -3.325 16.780 1.00 1.00 C ATOM 413 CG LEU A 30 42.857 -4.784 16.653 1.00 1.00 C ATOM 414 CD1 LEU A 30 43.257 -5.322 15.278 1.00 1.00 C ATOM 415 CD2 LEU A 30 43.535 -5.618 17.742 1.00 1.00 C ATOM 0 H LEU A 30 41.234 -1.506 16.043 1.00 1.00 H new ATOM 0 HA LEU A 30 41.915 -3.129 18.418 1.00 1.00 H new ATOM 0 HB2 LEU A 30 43.434 -2.887 15.791 1.00 1.00 H new ATOM 0 HB3 LEU A 30 44.264 -3.269 17.286 1.00 1.00 H new ATOM 0 HG LEU A 30 41.775 -4.846 16.766 1.00 1.00 H new ATOM 0 HD11 LEU A 30 42.941 -6.361 15.188 1.00 1.00 H new ATOM 0 HD12 LEU A 30 42.776 -4.728 14.501 1.00 1.00 H new ATOM 0 HD13 LEU A 30 44.339 -5.260 15.164 1.00 1.00 H new ATOM 0 HD21 LEU A 30 43.220 -6.658 17.653 1.00 1.00 H new ATOM 0 HD22 LEU A 30 44.617 -5.555 17.628 1.00 1.00 H new ATOM 0 HD23 LEU A 30 43.251 -5.236 18.723 1.00 1.00 H new ATOM 427 N ILE A 31 42.037 -0.432 18.748 1.00 1.00 N ATOM 428 CA ILE A 31 42.475 0.853 19.305 1.00 1.00 C ATOM 429 C ILE A 31 41.264 1.661 19.775 1.00 1.00 C ATOM 430 O ILE A 31 41.309 2.293 20.831 1.00 1.00 O ATOM 431 CB ILE A 31 43.302 1.665 18.274 1.00 1.00 C ATOM 432 CG1 ILE A 31 44.773 1.723 18.731 1.00 1.00 C ATOM 433 CG2 ILE A 31 42.765 3.103 18.117 1.00 1.00 C ATOM 434 CD1 ILE A 31 44.919 2.612 19.972 1.00 1.00 C ATOM 0 H ILE A 31 41.056 -0.648 18.924 1.00 1.00 H new ATOM 0 HA ILE A 31 43.121 0.649 20.159 1.00 1.00 H new ATOM 0 HB ILE A 31 43.220 1.164 17.309 1.00 1.00 H new ATOM 0 HG12 ILE A 31 45.130 0.717 18.954 1.00 1.00 H new ATOM 0 HG13 ILE A 31 45.395 2.111 17.924 1.00 1.00 H new ATOM 0 HG21 ILE A 31 43.370 3.640 17.387 1.00 1.00 H new ATOM 0 HG22 ILE A 31 41.730 3.070 17.776 1.00 1.00 H new ATOM 0 HG23 ILE A 31 42.815 3.617 19.077 1.00 1.00 H new ATOM 0 HD11 ILE A 31 45.965 2.640 20.279 1.00 1.00 H new ATOM 0 HD12 ILE A 31 44.583 3.622 19.738 1.00 1.00 H new ATOM 0 HD13 ILE A 31 44.314 2.207 20.783 1.00 1.00 H new ATOM 446 N PRO A 32 40.189 1.664 19.019 1.00 1.00 N ATOM 447 CA PRO A 32 38.958 2.426 19.381 1.00 1.00 C ATOM 448 C PRO A 32 38.303 1.887 20.650 1.00 1.00 C ATOM 449 O PRO A 32 37.955 2.648 21.552 1.00 1.00 O ATOM 450 CB PRO A 32 38.030 2.252 18.170 1.00 1.00 C ATOM 451 CG PRO A 32 38.891 1.720 17.070 1.00 1.00 C ATOM 452 CD PRO A 32 40.018 0.950 17.744 1.00 1.00 C ATOM 0 HA PRO A 32 39.181 3.471 19.595 1.00 1.00 H new ATOM 0 HB2 PRO A 32 37.216 1.564 18.397 1.00 1.00 H new ATOM 0 HB3 PRO A 32 37.575 3.201 17.886 1.00 1.00 H new ATOM 0 HG2 PRO A 32 38.318 1.071 16.408 1.00 1.00 H new ATOM 0 HG3 PRO A 32 39.286 2.531 16.458 1.00 1.00 H new ATOM 0 HD2 PRO A 32 39.756 -0.096 17.899 1.00 1.00 H new ATOM 0 HD3 PRO A 32 40.930 0.965 17.147 1.00 1.00 H new ATOM 460 N ALA A 33 38.140 0.569 20.713 1.00 1.00 N ATOM 461 CA ALA A 33 37.526 -0.059 21.876 1.00 1.00 C ATOM 462 C ALA A 33 38.104 0.516 23.164 1.00 1.00 C ATOM 463 O ALA A 33 37.440 0.530 24.200 1.00 1.00 O ATOM 464 CB ALA A 33 37.763 -1.570 21.843 1.00 1.00 C ATOM 0 H ALA A 33 38.422 -0.080 19.978 1.00 1.00 H new ATOM 0 HA ALA A 33 36.455 0.142 21.848 1.00 1.00 H new ATOM 0 HB1 ALA A 33 37.300 -2.030 22.716 1.00 1.00 H new ATOM 0 HB2 ALA A 33 37.323 -1.988 20.937 1.00 1.00 H new ATOM 0 HB3 ALA A 33 38.834 -1.771 21.852 1.00 1.00 H new ATOM 470 N ILE A 34 39.344 0.987 23.094 1.00 1.00 N ATOM 471 CA ILE A 34 39.999 1.560 24.264 1.00 1.00 C ATOM 472 C ILE A 34 39.590 3.017 24.443 1.00 1.00 C ATOM 473 O ILE A 34 39.424 3.493 25.565 1.00 1.00 O ATOM 474 CB ILE A 34 41.518 1.469 24.111 1.00 1.00 C ATOM 475 CG1 ILE A 34 41.969 0.027 24.360 1.00 1.00 C ATOM 476 CG2 ILE A 34 42.190 2.394 25.127 1.00 1.00 C ATOM 477 CD1 ILE A 34 41.288 -0.902 23.353 1.00 1.00 C ATOM 0 H ILE A 34 39.912 0.984 22.247 1.00 1.00 H new ATOM 0 HA ILE A 34 39.690 0.995 25.144 1.00 1.00 H new ATOM 0 HB ILE A 34 41.800 1.771 23.102 1.00 1.00 H new ATOM 0 HG12 ILE A 34 43.052 -0.048 24.265 1.00 1.00 H new ATOM 0 HG13 ILE A 34 41.717 -0.274 25.377 1.00 1.00 H new ATOM 0 HG21 ILE A 34 43.273 2.329 25.018 1.00 1.00 H new ATOM 0 HG22 ILE A 34 41.869 3.421 24.952 1.00 1.00 H new ATOM 0 HG23 ILE A 34 41.908 2.092 26.136 1.00 1.00 H new ATOM 0 HD11 ILE A 34 41.609 -1.929 23.530 1.00 1.00 H new ATOM 0 HD12 ILE A 34 40.206 -0.835 23.470 1.00 1.00 H new ATOM 0 HD13 ILE A 34 41.563 -0.605 22.341 1.00 1.00 H new ATOM 489 N TYR A 35 39.428 3.718 23.326 1.00 1.00 N ATOM 490 CA TYR A 35 39.036 5.122 23.367 1.00 1.00 C ATOM 491 C TYR A 35 37.602 5.260 23.868 1.00 1.00 C ATOM 492 O TYR A 35 37.321 6.059 24.762 1.00 1.00 O ATOM 493 CB TYR A 35 39.153 5.733 21.971 1.00 1.00 C ATOM 494 CG TYR A 35 40.159 6.859 21.993 1.00 1.00 C ATOM 495 CD1 TYR A 35 39.810 8.096 22.547 1.00 1.00 C ATOM 496 CD2 TYR A 35 41.438 6.666 21.460 1.00 1.00 C ATOM 497 CE1 TYR A 35 40.741 9.142 22.567 1.00 1.00 C ATOM 498 CE2 TYR A 35 42.370 7.710 21.481 1.00 1.00 C ATOM 499 CZ TYR A 35 42.022 8.949 22.034 1.00 1.00 C ATOM 500 OH TYR A 35 42.940 9.979 22.055 1.00 1.00 O ATOM 0 H TYR A 35 39.561 3.341 22.388 1.00 1.00 H new ATOM 0 HA TYR A 35 39.700 5.650 24.052 1.00 1.00 H new ATOM 0 HB2 TYR A 35 39.460 4.971 21.254 1.00 1.00 H new ATOM 0 HB3 TYR A 35 38.182 6.106 21.644 1.00 1.00 H new ATOM 0 HD1 TYR A 35 38.823 8.244 22.959 1.00 1.00 H new ATOM 0 HD2 TYR A 35 41.706 5.711 21.032 1.00 1.00 H new ATOM 0 HE1 TYR A 35 40.471 10.097 22.993 1.00 1.00 H new ATOM 0 HE2 TYR A 35 43.358 7.560 21.071 1.00 1.00 H new ATOM 0 HH TYR A 35 43.779 9.678 21.647 1.00 1.00 H new ATOM 510 N MET A 36 36.701 4.476 23.288 1.00 1.00 N ATOM 511 CA MET A 36 35.298 4.515 23.684 1.00 1.00 C ATOM 512 C MET A 36 35.138 4.065 25.133 1.00 1.00 C ATOM 513 O MET A 36 34.176 4.439 25.806 1.00 1.00 O ATOM 514 CB MET A 36 34.469 3.609 22.771 1.00 1.00 C ATOM 515 CG MET A 36 35.204 2.290 22.546 1.00 1.00 C ATOM 516 SD MET A 36 34.039 0.916 22.720 1.00 1.00 S ATOM 517 CE MET A 36 34.332 0.596 24.478 1.00 1.00 C ATOM 0 H MET A 36 36.915 3.809 22.546 1.00 1.00 H new ATOM 0 HA MET A 36 34.944 5.542 23.592 1.00 1.00 H new ATOM 0 HB2 MET A 36 33.493 3.420 23.219 1.00 1.00 H new ATOM 0 HB3 MET A 36 34.291 4.104 21.816 1.00 1.00 H new ATOM 0 HG2 MET A 36 35.654 2.276 21.553 1.00 1.00 H new ATOM 0 HG3 MET A 36 36.016 2.186 23.266 1.00 1.00 H new ATOM 0 HE1 MET A 36 34.397 -0.479 24.646 1.00 1.00 H new ATOM 0 HE2 MET A 36 35.266 1.068 24.783 1.00 1.00 H new ATOM 0 HE3 MET A 36 33.510 1.006 25.064 1.00 1.00 H new ATOM 527 N LEU A 37 36.085 3.262 25.607 1.00 1.00 N ATOM 528 CA LEU A 37 36.037 2.768 26.979 1.00 1.00 C ATOM 529 C LEU A 37 36.164 3.927 27.964 1.00 1.00 C ATOM 530 O LEU A 37 35.571 3.905 29.043 1.00 1.00 O ATOM 531 CB LEU A 37 37.170 1.760 27.209 1.00 1.00 C ATOM 532 CG LEU A 37 37.076 1.166 28.622 1.00 1.00 C ATOM 533 CD1 LEU A 37 35.762 0.395 28.781 1.00 1.00 C ATOM 534 CD2 LEU A 37 38.250 0.209 28.844 1.00 1.00 C ATOM 0 H LEU A 37 36.889 2.941 25.067 1.00 1.00 H new ATOM 0 HA LEU A 37 35.079 2.274 27.142 1.00 1.00 H new ATOM 0 HB2 LEU A 37 37.113 0.963 26.468 1.00 1.00 H new ATOM 0 HB3 LEU A 37 38.135 2.250 27.077 1.00 1.00 H new ATOM 0 HG LEU A 37 37.108 1.974 29.353 1.00 1.00 H new ATOM 0 HD11 LEU A 37 35.704 -0.023 29.786 1.00 1.00 H new ATOM 0 HD12 LEU A 37 34.922 1.071 28.620 1.00 1.00 H new ATOM 0 HD13 LEU A 37 35.723 -0.413 28.050 1.00 1.00 H new ATOM 0 HD21 LEU A 37 38.189 -0.216 29.846 1.00 1.00 H new ATOM 0 HD22 LEU A 37 38.210 -0.593 28.107 1.00 1.00 H new ATOM 0 HD23 LEU A 37 39.188 0.753 28.738 1.00 1.00 H new ATOM 546 N VAL A 38 36.938 4.939 27.586 1.00 1.00 N ATOM 547 CA VAL A 38 37.132 6.101 28.444 1.00 1.00 C ATOM 548 C VAL A 38 36.164 7.215 28.062 1.00 1.00 C ATOM 549 O VAL A 38 36.224 8.318 28.605 1.00 1.00 O ATOM 550 CB VAL A 38 38.571 6.608 28.322 1.00 1.00 C ATOM 551 CG1 VAL A 38 38.940 7.411 29.571 1.00 1.00 C ATOM 552 CG2 VAL A 38 39.521 5.416 28.187 1.00 1.00 C ATOM 0 H VAL A 38 37.438 4.978 26.698 1.00 1.00 H new ATOM 0 HA VAL A 38 36.939 5.804 29.475 1.00 1.00 H new ATOM 0 HB VAL A 38 38.656 7.246 27.442 1.00 1.00 H new ATOM 0 HG11 VAL A 38 39.965 7.771 29.482 1.00 1.00 H new ATOM 0 HG12 VAL A 38 38.264 8.260 29.670 1.00 1.00 H new ATOM 0 HG13 VAL A 38 38.854 6.774 30.451 1.00 1.00 H new ATOM 0 HG21 VAL A 38 40.546 5.776 28.100 1.00 1.00 H new ATOM 0 HG22 VAL A 38 39.433 4.779 29.067 1.00 1.00 H new ATOM 0 HG23 VAL A 38 39.261 4.843 27.297 1.00 1.00 H new ATOM 562 N PHE A 39 35.271 6.918 27.123 1.00 1.00 N ATOM 563 CA PHE A 39 34.292 7.902 26.675 1.00 1.00 C ATOM 564 C PHE A 39 32.991 7.758 27.457 1.00 1.00 C ATOM 565 O PHE A 39 32.602 8.656 28.204 1.00 1.00 O ATOM 566 CB PHE A 39 34.014 7.717 25.182 1.00 1.00 C ATOM 567 CG PHE A 39 33.099 8.817 24.699 1.00 1.00 C ATOM 568 CD1 PHE A 39 33.592 10.118 24.542 1.00 1.00 C ATOM 569 CD2 PHE A 39 31.759 8.536 24.408 1.00 1.00 C ATOM 570 CE1 PHE A 39 32.744 11.138 24.093 1.00 1.00 C ATOM 571 CE2 PHE A 39 30.912 9.555 23.958 1.00 1.00 C ATOM 572 CZ PHE A 39 31.404 10.857 23.801 1.00 1.00 C ATOM 0 H PHE A 39 35.205 6.011 26.661 1.00 1.00 H new ATOM 0 HA PHE A 39 34.699 8.898 26.849 1.00 1.00 H new ATOM 0 HB2 PHE A 39 34.949 7.736 24.622 1.00 1.00 H new ATOM 0 HB3 PHE A 39 33.556 6.744 25.005 1.00 1.00 H new ATOM 0 HD1 PHE A 39 34.626 10.335 24.767 1.00 1.00 H new ATOM 0 HD2 PHE A 39 31.379 7.533 24.531 1.00 1.00 H new ATOM 0 HE1 PHE A 39 33.124 12.142 23.972 1.00 1.00 H new ATOM 0 HE2 PHE A 39 29.879 9.337 23.732 1.00 1.00 H new ATOM 0 HZ PHE A 39 30.750 11.644 23.455 1.00 1.00 H new ATOM 582 N LEU A 40 32.324 6.621 27.283 1.00 1.00 N ATOM 583 CA LEU A 40 31.067 6.371 27.979 1.00 1.00 C ATOM 584 C LEU A 40 31.285 6.355 29.488 1.00 1.00 C ATOM 585 O LEU A 40 30.340 6.186 30.259 1.00 1.00 O ATOM 586 CB LEU A 40 30.481 5.030 27.531 1.00 1.00 C ATOM 587 CG LEU A 40 31.472 3.908 27.844 1.00 1.00 C ATOM 588 CD1 LEU A 40 30.999 3.137 29.077 1.00 1.00 C ATOM 589 CD2 LEU A 40 31.555 2.955 26.649 1.00 1.00 C ATOM 0 H LEU A 40 32.630 5.864 26.671 1.00 1.00 H new ATOM 0 HA LEU A 40 30.370 7.172 27.733 1.00 1.00 H new ATOM 0 HB2 LEU A 40 29.535 4.846 28.041 1.00 1.00 H new ATOM 0 HB3 LEU A 40 30.268 5.053 26.462 1.00 1.00 H new ATOM 0 HG LEU A 40 32.455 4.336 28.039 1.00 1.00 H new ATOM 0 HD11 LEU A 40 31.706 2.338 29.299 1.00 1.00 H new ATOM 0 HD12 LEU A 40 30.938 3.815 29.929 1.00 1.00 H new ATOM 0 HD13 LEU A 40 30.016 2.708 28.883 1.00 1.00 H new ATOM 0 HD21 LEU A 40 32.261 2.155 26.870 1.00 1.00 H new ATOM 0 HD22 LEU A 40 30.571 2.528 26.455 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.892 3.503 25.769 1.00 1.00 H new ATOM 601 N LEU A 41 32.535 6.532 29.903 1.00 1.00 N ATOM 602 CA LEU A 41 32.865 6.537 31.323 1.00 1.00 C ATOM 603 C LEU A 41 33.064 7.964 31.822 1.00 1.00 C ATOM 604 O LEU A 41 33.361 8.186 32.996 1.00 1.00 O ATOM 605 CB LEU A 41 34.141 5.728 31.565 1.00 1.00 C ATOM 606 CG LEU A 41 33.812 4.484 32.391 1.00 1.00 C ATOM 607 CD1 LEU A 41 35.049 3.592 32.488 1.00 1.00 C ATOM 608 CD2 LEU A 41 33.378 4.907 33.796 1.00 1.00 C ATOM 0 H LEU A 41 33.331 6.673 29.281 1.00 1.00 H new ATOM 0 HA LEU A 41 32.038 6.085 31.870 1.00 1.00 H new ATOM 0 HB2 LEU A 41 34.585 5.437 30.613 1.00 1.00 H new ATOM 0 HB3 LEU A 41 34.877 6.339 32.087 1.00 1.00 H new ATOM 0 HG LEU A 41 33.004 3.932 31.910 1.00 1.00 H new ATOM 0 HD11 LEU A 41 34.813 2.706 33.077 1.00 1.00 H new ATOM 0 HD12 LEU A 41 35.360 3.291 31.488 1.00 1.00 H new ATOM 0 HD13 LEU A 41 35.858 4.142 32.969 1.00 1.00 H new ATOM 0 HD21 LEU A 41 33.143 4.021 34.386 1.00 1.00 H new ATOM 0 HD22 LEU A 41 34.186 5.459 34.276 1.00 1.00 H new ATOM 0 HD23 LEU A 41 32.495 5.543 33.728 1.00 1.00 H new ATOM 620 N GLY A 42 32.897 8.929 30.923 1.00 1.00 N ATOM 621 CA GLY A 42 33.060 10.333 31.283 1.00 1.00 C ATOM 622 C GLY A 42 31.950 11.184 30.675 1.00 1.00 C ATOM 623 O GLY A 42 31.932 12.405 30.837 1.00 1.00 O ATOM 0 H GLY A 42 32.651 8.766 29.947 1.00 1.00 H new ATOM 0 HA2 GLY A 42 33.051 10.438 32.368 1.00 1.00 H new ATOM 0 HA3 GLY A 42 34.029 10.691 30.936 1.00 1.00 H new ATOM 627 N THR A 43 31.025 10.533 29.977 1.00 1.00 N ATOM 628 CA THR A 43 29.916 11.241 29.350 1.00 1.00 C ATOM 629 C THR A 43 28.642 11.078 30.174 1.00 1.00 C ATOM 630 O THR A 43 27.699 11.858 30.037 1.00 1.00 O ATOM 631 CB THR A 43 29.684 10.703 27.936 1.00 1.00 C ATOM 632 OG1 THR A 43 29.056 11.705 27.148 1.00 1.00 O ATOM 633 CG2 THR A 43 28.789 9.465 27.999 1.00 1.00 C ATOM 0 H THR A 43 31.021 9.523 29.832 1.00 1.00 H new ATOM 0 HA THR A 43 30.169 12.300 29.298 1.00 1.00 H new ATOM 0 HB THR A 43 30.640 10.433 27.488 1.00 1.00 H new ATOM 0 HG1 THR A 43 28.908 11.363 26.242 1.00 1.00 H new ATOM 0 HG21 THR A 43 28.625 9.083 26.991 1.00 1.00 H new ATOM 0 HG22 THR A 43 29.272 8.697 28.604 1.00 1.00 H new ATOM 0 HG23 THR A 43 27.831 9.731 28.447 1.00 1.00 H new ATOM 641 N THR A 44 28.622 10.061 31.029 1.00 1.00 N ATOM 642 CA THR A 44 27.459 9.805 31.870 1.00 1.00 C ATOM 643 C THR A 44 27.892 9.315 33.248 1.00 1.00 C ATOM 644 O THR A 44 28.130 10.113 34.155 1.00 1.00 O ATOM 645 CB THR A 44 26.559 8.756 31.213 1.00 1.00 C ATOM 646 OG1 THR A 44 27.355 7.873 30.434 1.00 1.00 O ATOM 647 CG2 THR A 44 25.535 9.450 30.314 1.00 1.00 C ATOM 0 H THR A 44 29.392 9.405 31.157 1.00 1.00 H new ATOM 0 HA THR A 44 26.906 10.737 31.985 1.00 1.00 H new ATOM 0 HB THR A 44 26.037 8.190 31.985 1.00 1.00 H new ATOM 0 HG1 THR A 44 26.781 7.199 30.014 1.00 1.00 H new ATOM 0 HG21 THR A 44 24.895 8.702 29.847 1.00 1.00 H new ATOM 0 HG22 THR A 44 24.925 10.127 30.912 1.00 1.00 H new ATOM 0 HG23 THR A 44 26.054 10.017 29.541 1.00 1.00 H new ATOM 655 N GLY A 45 27.992 7.998 33.399 1.00 1.00 N ATOM 656 CA GLY A 45 28.397 7.414 34.672 1.00 1.00 C ATOM 657 C GLY A 45 28.941 6.003 34.475 1.00 1.00 C ATOM 658 O GLY A 45 30.120 5.743 34.713 1.00 1.00 O ATOM 0 H GLY A 45 27.800 7.320 32.662 1.00 1.00 H new ATOM 0 HA2 GLY A 45 29.158 8.040 35.138 1.00 1.00 H new ATOM 0 HA3 GLY A 45 27.546 7.388 35.352 1.00 1.00 H new ATOM 662 N ASN A 46 28.074 5.096 34.037 1.00 1.00 N ATOM 663 CA ASN A 46 28.479 3.714 33.811 1.00 1.00 C ATOM 664 C ASN A 46 29.145 3.139 35.057 1.00 1.00 C ATOM 665 O ASN A 46 30.304 3.437 35.346 1.00 1.00 O ATOM 666 CB ASN A 46 29.450 3.640 32.631 1.00 1.00 C ATOM 667 CG ASN A 46 28.757 3.018 31.423 1.00 1.00 C ATOM 668 OD1 ASN A 46 29.028 1.869 31.073 1.00 1.00 O ATOM 669 ND2 ASN A 46 27.873 3.713 30.761 1.00 1.00 N ATOM 0 H ASN A 46 27.094 5.291 33.833 1.00 1.00 H new ATOM 0 HA ASN A 46 27.588 3.127 33.586 1.00 1.00 H new ATOM 0 HB2 ASN A 46 29.808 4.639 32.381 1.00 1.00 H new ATOM 0 HB3 ASN A 46 30.323 3.048 32.905 1.00 1.00 H new ATOM 0 HD21 ASN A 46 27.405 3.305 29.952 1.00 1.00 H new ATOM 0 HD22 ASN A 46 27.650 4.665 31.053 1.00 1.00 H new ATOM 683 N LEU A 48 26.975 2.543 38.163 1.00 1.00 N ATOM 684 CA LEU A 48 25.885 2.498 39.131 1.00 1.00 C ATOM 685 C LEU A 48 24.665 3.242 38.598 1.00 1.00 C ATOM 686 O LEU A 48 23.550 3.060 39.090 1.00 1.00 O ATOM 687 CB LEU A 48 26.333 3.128 40.452 1.00 1.00 C ATOM 688 CG LEU A 48 26.351 2.062 41.547 1.00 1.00 C ATOM 689 CD1 LEU A 48 26.950 2.652 42.825 1.00 1.00 C ATOM 690 CD2 LEU A 48 24.921 1.593 41.825 1.00 1.00 C ATOM 0 HA LEU A 48 25.616 1.455 39.299 1.00 1.00 H new ATOM 0 HB2 LEU A 48 27.325 3.566 40.340 1.00 1.00 H new ATOM 0 HB3 LEU A 48 25.657 3.937 40.729 1.00 1.00 H new ATOM 0 HG LEU A 48 26.955 1.216 41.220 1.00 1.00 H new ATOM 0 HD11 LEU A 48 26.963 1.891 43.606 1.00 1.00 H new ATOM 0 HD12 LEU A 48 27.968 2.987 42.628 1.00 1.00 H new ATOM 0 HD13 LEU A 48 26.346 3.498 43.153 1.00 1.00 H new ATOM 0 HD21 LEU A 48 24.933 0.833 42.606 1.00 1.00 H new ATOM 0 HD22 LEU A 48 24.317 2.440 42.152 1.00 1.00 H new ATOM 0 HD23 LEU A 48 24.493 1.172 40.915 1.00 1.00 H new ATOM 702 N VAL A 49 24.882 4.080 37.589 1.00 1.00 N ATOM 703 CA VAL A 49 23.791 4.846 36.997 1.00 1.00 C ATOM 704 C VAL A 49 22.867 3.933 36.199 1.00 1.00 C ATOM 705 O VAL A 49 21.744 4.311 35.864 1.00 1.00 O ATOM 706 CB VAL A 49 24.355 5.932 36.079 1.00 1.00 C ATOM 707 CG1 VAL A 49 23.213 6.586 35.300 1.00 1.00 C ATOM 708 CG2 VAL A 49 25.066 6.992 36.923 1.00 1.00 C ATOM 0 H VAL A 49 25.796 4.245 37.167 1.00 1.00 H new ATOM 0 HA VAL A 49 23.219 5.310 37.801 1.00 1.00 H new ATOM 0 HB VAL A 49 25.063 5.486 35.381 1.00 1.00 H new ATOM 0 HG11 VAL A 49 23.615 7.360 34.646 1.00 1.00 H new ATOM 0 HG12 VAL A 49 22.704 5.832 34.700 1.00 1.00 H new ATOM 0 HG13 VAL A 49 22.505 7.033 35.998 1.00 1.00 H new ATOM 0 HG21 VAL A 49 25.469 7.767 36.270 1.00 1.00 H new ATOM 0 HG22 VAL A 49 24.357 7.438 37.621 1.00 1.00 H new ATOM 0 HG23 VAL A 49 25.880 6.528 37.480 1.00 1.00 H new ATOM 718 N LEU A 50 23.345 2.729 35.900 1.00 1.00 N ATOM 719 CA LEU A 50 22.548 1.770 35.143 1.00 1.00 C ATOM 720 C LEU A 50 21.801 0.832 36.085 1.00 1.00 C ATOM 721 O LEU A 50 21.033 -0.023 35.645 1.00 1.00 O ATOM 722 CB LEU A 50 23.445 0.954 34.206 1.00 1.00 C ATOM 723 CG LEU A 50 24.827 0.760 34.837 1.00 1.00 C ATOM 724 CD1 LEU A 50 24.682 0.087 36.204 1.00 1.00 C ATOM 725 CD2 LEU A 50 25.679 -0.127 33.926 1.00 1.00 C ATOM 0 H LEU A 50 24.271 2.396 36.167 1.00 1.00 H new ATOM 0 HA LEU A 50 21.822 2.325 34.549 1.00 1.00 H new ATOM 0 HB2 LEU A 50 22.989 -0.015 34.006 1.00 1.00 H new ATOM 0 HB3 LEU A 50 23.543 1.464 33.248 1.00 1.00 H new ATOM 0 HG LEU A 50 25.306 1.731 34.961 1.00 1.00 H new ATOM 0 HD11 LEU A 50 25.668 -0.049 36.649 1.00 1.00 H new ATOM 0 HD12 LEU A 50 24.073 0.714 36.855 1.00 1.00 H new ATOM 0 HD13 LEU A 50 24.202 -0.884 36.082 1.00 1.00 H new ATOM 0 HD21 LEU A 50 26.664 -0.267 34.372 1.00 1.00 H new ATOM 0 HD22 LEU A 50 25.194 -1.096 33.805 1.00 1.00 H new ATOM 0 HD23 LEU A 50 25.787 0.349 32.952 1.00 1.00 H new ATOM 737 N TRP A 51 22.030 1.001 37.383 1.00 1.00 N ATOM 738 CA TRP A 51 21.371 0.166 38.380 1.00 1.00 C ATOM 739 C TRP A 51 19.995 0.730 38.719 1.00 1.00 C ATOM 740 O TRP A 51 19.101 -0.002 39.143 1.00 1.00 O ATOM 741 CB TRP A 51 22.222 0.094 39.648 1.00 1.00 C ATOM 742 CG TRP A 51 21.384 0.452 40.833 1.00 1.00 C ATOM 743 CD1 TRP A 51 21.061 1.711 41.205 1.00 1.00 C ATOM 744 CD2 TRP A 51 20.756 -0.436 41.804 1.00 1.00 C ATOM 745 NE1 TRP A 51 20.276 1.654 42.344 1.00 1.00 N ATOM 746 CE2 TRP A 51 20.061 0.353 42.751 1.00 1.00 C ATOM 747 CE3 TRP A 51 20.724 -1.834 41.954 1.00 1.00 C ATOM 748 CZ2 TRP A 51 19.357 -0.225 43.809 1.00 1.00 C ATOM 749 CZ3 TRP A 51 20.018 -2.419 43.018 1.00 1.00 C ATOM 750 CH2 TRP A 51 19.336 -1.616 43.943 1.00 1.00 C ATOM 0 H TRP A 51 22.662 1.703 37.767 1.00 1.00 H new ATOM 0 HA TRP A 51 21.252 -0.836 37.968 1.00 1.00 H new ATOM 0 HB2 TRP A 51 22.630 -0.909 39.768 1.00 1.00 H new ATOM 0 HB3 TRP A 51 23.069 0.775 39.569 1.00 1.00 H new ATOM 0 HD1 TRP A 51 21.366 2.614 40.697 1.00 1.00 H new ATOM 0 HE1 TRP A 51 19.902 2.473 42.823 1.00 1.00 H new ATOM 0 HE3 TRP A 51 21.246 -2.462 41.247 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 18.833 0.398 44.518 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 20.000 -3.494 43.124 1.00 1.00 H new ATOM 0 HH2 TRP A 51 18.795 -2.072 44.759 1.00 1.00 H new ATOM 761 N THR A 52 19.835 2.035 38.524 1.00 1.00 N ATOM 762 CA THR A 52 18.565 2.690 38.809 1.00 1.00 C ATOM 763 C THR A 52 17.560 2.411 37.695 1.00 1.00 C ATOM 764 O THR A 52 16.355 2.585 37.875 1.00 1.00 O ATOM 765 CB THR A 52 18.775 4.198 38.943 1.00 1.00 C ATOM 766 OG1 THR A 52 17.695 4.763 39.674 1.00 1.00 O ATOM 767 CG2 THR A 52 18.840 4.832 37.553 1.00 1.00 C ATOM 0 H THR A 52 20.564 2.656 38.172 1.00 1.00 H new ATOM 0 HA THR A 52 18.173 2.294 39.746 1.00 1.00 H new ATOM 0 HB THR A 52 19.710 4.389 39.470 1.00 1.00 H new ATOM 0 HG1 THR A 52 16.859 4.324 39.414 1.00 1.00 H new ATOM 0 HG21 THR A 52 18.990 5.907 37.650 1.00 1.00 H new ATOM 0 HG22 THR A 52 19.670 4.399 36.994 1.00 1.00 H new ATOM 0 HG23 THR A 52 17.907 4.642 37.022 1.00 1.00 H new ATOM 775 N VAL A 53 18.066 1.978 36.545 1.00 1.00 N ATOM 776 CA VAL A 53 17.206 1.679 35.406 1.00 1.00 C ATOM 777 C VAL A 53 16.595 0.289 35.546 1.00 1.00 C ATOM 778 O VAL A 53 15.374 0.132 35.534 1.00 1.00 O ATOM 779 CB VAL A 53 18.010 1.756 34.109 1.00 1.00 C ATOM 780 CG1 VAL A 53 17.114 1.377 32.929 1.00 1.00 C ATOM 781 CG2 VAL A 53 18.527 3.184 33.916 1.00 1.00 C ATOM 0 H VAL A 53 19.061 1.827 36.377 1.00 1.00 H new ATOM 0 HA VAL A 53 16.403 2.416 35.379 1.00 1.00 H new ATOM 0 HB VAL A 53 18.852 1.066 34.162 1.00 1.00 H new ATOM 0 HG11 VAL A 53 17.688 1.432 32.004 1.00 1.00 H new ATOM 0 HG12 VAL A 53 16.743 0.361 33.066 1.00 1.00 H new ATOM 0 HG13 VAL A 53 16.272 2.067 32.875 1.00 1.00 H new ATOM 0 HG21 VAL A 53 19.101 3.241 32.991 1.00 1.00 H new ATOM 0 HG22 VAL A 53 17.683 3.872 33.863 1.00 1.00 H new ATOM 0 HG23 VAL A 53 19.165 3.457 34.757 1.00 1.00 H new ATOM 791 N PHE A 54 17.453 -0.718 35.679 1.00 1.00 N ATOM 792 CA PHE A 54 16.987 -2.093 35.820 1.00 1.00 C ATOM 793 C PHE A 54 15.782 -2.158 36.752 1.00 1.00 C ATOM 794 O PHE A 54 14.806 -2.855 36.473 1.00 1.00 O ATOM 795 CB PHE A 54 18.111 -2.971 36.373 1.00 1.00 C ATOM 796 CG PHE A 54 17.647 -3.643 37.643 1.00 1.00 C ATOM 797 CD1 PHE A 54 16.770 -4.733 37.578 1.00 1.00 C ATOM 798 CD2 PHE A 54 18.094 -3.177 38.885 1.00 1.00 C ATOM 799 CE1 PHE A 54 16.340 -5.357 38.755 1.00 1.00 C ATOM 800 CE2 PHE A 54 17.664 -3.802 40.063 1.00 1.00 C ATOM 801 CZ PHE A 54 16.787 -4.891 39.997 1.00 1.00 C ATOM 0 H PHE A 54 18.467 -0.609 35.692 1.00 1.00 H new ATOM 0 HA PHE A 54 16.691 -2.459 34.837 1.00 1.00 H new ATOM 0 HB2 PHE A 54 18.397 -3.721 35.636 1.00 1.00 H new ATOM 0 HB3 PHE A 54 18.995 -2.366 36.572 1.00 1.00 H new ATOM 0 HD1 PHE A 54 16.425 -5.092 36.620 1.00 1.00 H new ATOM 0 HD2 PHE A 54 18.770 -2.336 38.935 1.00 1.00 H new ATOM 0 HE1 PHE A 54 15.664 -6.198 38.705 1.00 1.00 H new ATOM 0 HE2 PHE A 54 18.009 -3.444 41.022 1.00 1.00 H new ATOM 0 HZ PHE A 54 16.455 -5.372 40.905 1.00 1.00 H new ATOM 811 N ARG A 55 15.856 -1.427 37.860 1.00 1.00 N ATOM 812 CA ARG A 55 14.764 -1.409 38.826 1.00 1.00 C ATOM 813 C ARG A 55 13.514 -0.786 38.210 1.00 1.00 C ATOM 814 O ARG A 55 12.417 -1.332 38.322 1.00 1.00 O ATOM 815 CB ARG A 55 15.176 -0.612 40.066 1.00 1.00 C ATOM 816 CG ARG A 55 13.957 -0.400 40.966 1.00 1.00 C ATOM 817 CD ARG A 55 14.390 -0.458 42.433 1.00 1.00 C ATOM 818 NE ARG A 55 14.504 -1.844 42.870 1.00 1.00 N ATOM 819 CZ ARG A 55 15.183 -2.165 43.967 1.00 1.00 C ATOM 820 NH1 ARG A 55 15.761 -1.232 44.673 1.00 1.00 N ATOM 821 NH2 ARG A 55 15.270 -3.413 44.338 1.00 1.00 N ATOM 0 H ARG A 55 16.655 -0.844 38.110 1.00 1.00 H new ATOM 0 HA ARG A 55 14.541 -2.437 39.113 1.00 1.00 H new ATOM 0 HB2 ARG A 55 15.955 -1.145 40.611 1.00 1.00 H new ATOM 0 HB3 ARG A 55 15.595 0.350 39.770 1.00 1.00 H new ATOM 0 HG2 ARG A 55 13.495 0.563 40.750 1.00 1.00 H new ATOM 0 HG3 ARG A 55 13.207 -1.165 40.767 1.00 1.00 H new ATOM 0 HD2 ARG A 55 15.346 0.050 42.558 1.00 1.00 H new ATOM 0 HD3 ARG A 55 13.666 0.069 43.055 1.00 1.00 H new ATOM 0 HE ARG A 55 14.055 -2.580 42.325 1.00 1.00 H new ATOM 0 HH11 ARG A 55 15.692 -0.256 44.383 1.00 1.00 H new ATOM 0 HH12 ARG A 55 16.282 -1.478 45.515 1.00 1.00 H new ATOM 0 HH21 ARG A 55 14.817 -4.142 43.786 1.00 1.00 H new ATOM 0 HH22 ARG A 55 15.791 -3.660 45.180 1.00 1.00 H new ATOM 835 N LYS A 56 13.690 0.358 37.559 1.00 1.00 N ATOM 836 CA LYS A 56 12.571 1.047 36.928 1.00 1.00 C ATOM 837 C LYS A 56 11.703 0.059 36.156 1.00 1.00 C ATOM 838 O LYS A 56 10.490 -0.006 36.357 1.00 1.00 O ATOM 839 CB LYS A 56 13.094 2.124 35.973 1.00 1.00 C ATOM 840 CG LYS A 56 12.578 3.501 36.400 1.00 1.00 C ATOM 841 CD LYS A 56 13.220 3.904 37.730 1.00 1.00 C ATOM 842 CE LYS A 56 12.146 4.455 38.670 1.00 1.00 C ATOM 843 NZ LYS A 56 11.176 3.376 39.005 1.00 1.00 N ATOM 0 H LYS A 56 14.591 0.825 37.455 1.00 1.00 H new ATOM 0 HA LYS A 56 11.968 1.513 37.707 1.00 1.00 H new ATOM 0 HB2 LYS A 56 14.184 2.120 35.970 1.00 1.00 H new ATOM 0 HB3 LYS A 56 12.772 1.906 34.955 1.00 1.00 H new ATOM 0 HG2 LYS A 56 12.811 4.241 35.634 1.00 1.00 H new ATOM 0 HG3 LYS A 56 11.493 3.478 36.501 1.00 1.00 H new ATOM 0 HD2 LYS A 56 13.709 3.043 38.185 1.00 1.00 H new ATOM 0 HD3 LYS A 56 13.991 4.656 37.561 1.00 1.00 H new ATOM 0 HE2 LYS A 56 12.607 4.839 39.580 1.00 1.00 H new ATOM 0 HE3 LYS A 56 11.628 5.290 38.198 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 10.527 3.710 39.746 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 10.631 3.123 38.156 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 11.691 2.540 39.347 1.00 1.00 H new ATOM 857 N LYS A 57 12.333 -0.707 35.271 1.00 1.00 N ATOM 858 CA LYS A 57 11.609 -1.689 34.472 1.00 1.00 C ATOM 859 C LYS A 57 11.343 -2.950 35.287 1.00 1.00 C ATOM 860 O LYS A 57 11.474 -4.066 34.782 1.00 1.00 O ATOM 861 CB LYS A 57 12.420 -2.046 33.224 1.00 1.00 C ATOM 862 CG LYS A 57 12.711 -0.775 32.422 1.00 1.00 C ATOM 863 CD LYS A 57 14.208 -0.696 32.116 1.00 1.00 C ATOM 864 CE LYS A 57 14.466 0.431 31.114 1.00 1.00 C ATOM 865 NZ LYS A 57 15.886 0.381 30.665 1.00 1.00 N ATOM 0 H LYS A 57 13.336 -0.668 35.090 1.00 1.00 H new ATOM 0 HA LYS A 57 10.655 -1.256 34.173 1.00 1.00 H new ATOM 0 HB2 LYS A 57 13.354 -2.530 33.510 1.00 1.00 H new ATOM 0 HB3 LYS A 57 11.868 -2.758 32.610 1.00 1.00 H new ATOM 0 HG2 LYS A 57 12.139 -0.779 31.494 1.00 1.00 H new ATOM 0 HG3 LYS A 57 12.397 0.103 32.986 1.00 1.00 H new ATOM 0 HD2 LYS A 57 14.768 -0.516 33.033 1.00 1.00 H new ATOM 0 HD3 LYS A 57 14.557 -1.645 31.710 1.00 1.00 H new ATOM 0 HE2 LYS A 57 13.799 0.331 30.258 1.00 1.00 H new ATOM 0 HE3 LYS A 57 14.252 1.396 31.573 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 16.292 1.338 30.689 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 16.428 -0.241 31.298 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 15.930 0.011 29.694 1.00 1.00 H new ATOM 879 N GLY A 58 10.969 -2.766 36.548 1.00 1.00 N ATOM 880 CA GLY A 58 10.686 -3.897 37.424 1.00 1.00 C ATOM 881 C GLY A 58 9.541 -4.740 36.873 1.00 1.00 C ATOM 882 O GLY A 58 9.496 -5.953 37.076 1.00 1.00 O ATOM 0 H GLY A 58 10.855 -1.851 36.985 1.00 1.00 H new ATOM 0 HA2 GLY A 58 11.579 -4.513 37.528 1.00 1.00 H new ATOM 0 HA3 GLY A 58 10.430 -3.535 38.420 1.00 1.00 H new