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 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 161:sc=-0.00355 USER MOD Single : A 44 THR OG1 : rot 134:sc= 0.221 USER MOD Single : A 46 ASN : amide:sc= -6.72! C(o=-6.7!,f=-3.8!) USER MOD Single : A 52 THR OG1 : rot 17:sc= 0.537 USER MOD Single : A 56 LYS NZ :NH3+ 145:sc= -0.188 (180deg=-1.13) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 398 N ALA A 29 40.664 -1.794 14.871 1.00 1.00 N ATOM 399 CA ALA A 29 39.418 -2.309 15.431 1.00 1.00 C ATOM 400 C ALA A 29 39.631 -2.794 16.862 1.00 1.00 C ATOM 401 O ALA A 29 38.768 -3.460 17.435 1.00 1.00 O ATOM 402 CB ALA A 29 38.898 -3.464 14.573 1.00 1.00 C ATOM 0 HA ALA A 29 38.686 -1.502 15.438 1.00 1.00 H new ATOM 0 HB1 ALA A 29 37.968 -3.843 14.997 1.00 1.00 H new ATOM 0 HB2 ALA A 29 38.716 -3.110 13.558 1.00 1.00 H new ATOM 0 HB3 ALA A 29 39.639 -4.263 14.551 1.00 1.00 H new ATOM 408 N LEU A 30 40.784 -2.452 17.431 1.00 1.00 N ATOM 409 CA LEU A 30 41.108 -2.852 18.798 1.00 1.00 C ATOM 410 C LEU A 30 41.378 -1.625 19.662 1.00 1.00 C ATOM 411 O LEU A 30 41.026 -1.594 20.841 1.00 1.00 O ATOM 412 CB LEU A 30 42.340 -3.760 18.801 1.00 1.00 C ATOM 413 CG LEU A 30 43.522 -3.028 18.162 1.00 1.00 C ATOM 414 CD1 LEU A 30 44.483 -2.557 19.254 1.00 1.00 C ATOM 415 CD2 LEU A 30 44.258 -3.980 17.215 1.00 1.00 C ATOM 0 H LEU A 30 41.507 -1.901 16.969 1.00 1.00 H new ATOM 0 HA LEU A 30 40.257 -3.395 19.209 1.00 1.00 H new ATOM 0 HB2 LEU A 30 42.588 -4.049 19.822 1.00 1.00 H new ATOM 0 HB3 LEU A 30 42.129 -4.678 18.252 1.00 1.00 H new ATOM 0 HG LEU A 30 43.156 -2.166 17.604 1.00 1.00 H new ATOM 0 HD11 LEU A 30 45.325 -2.036 18.798 1.00 1.00 H new ATOM 0 HD12 LEU A 30 43.961 -1.881 19.931 1.00 1.00 H new ATOM 0 HD13 LEU A 30 44.849 -3.418 19.813 1.00 1.00 H new ATOM 0 HD21 LEU A 30 45.100 -3.460 16.759 1.00 1.00 H new ATOM 0 HD22 LEU A 30 44.623 -4.841 17.776 1.00 1.00 H new ATOM 0 HD23 LEU A 30 43.575 -4.318 16.436 1.00 1.00 H new ATOM 427 N ILE A 31 42.000 -0.614 19.066 1.00 1.00 N ATOM 428 CA ILE A 31 42.309 0.614 19.788 1.00 1.00 C ATOM 429 C ILE A 31 41.035 1.423 20.053 1.00 1.00 C ATOM 430 O ILE A 31 40.874 1.990 21.135 1.00 1.00 O ATOM 431 CB ILE A 31 43.339 1.441 18.990 1.00 1.00 C ATOM 432 CG1 ILE A 31 44.715 1.337 19.667 1.00 1.00 C ATOM 433 CG2 ILE A 31 42.921 2.918 18.889 1.00 1.00 C ATOM 434 CD1 ILE A 31 44.741 2.146 20.971 1.00 1.00 C ATOM 0 H ILE A 31 42.299 -0.620 18.091 1.00 1.00 H new ATOM 0 HA ILE A 31 42.742 0.359 20.755 1.00 1.00 H new ATOM 0 HB ILE A 31 43.389 1.037 17.979 1.00 1.00 H new ATOM 0 HG12 ILE A 31 44.944 0.292 19.877 1.00 1.00 H new ATOM 0 HG13 ILE A 31 45.487 1.703 18.991 1.00 1.00 H new ATOM 0 HG21 ILE A 31 43.670 3.470 18.321 1.00 1.00 H new ATOM 0 HG22 ILE A 31 41.957 2.990 18.385 1.00 1.00 H new ATOM 0 HG23 ILE A 31 42.840 3.342 19.890 1.00 1.00 H new ATOM 0 HD11 ILE A 31 45.724 2.059 21.434 1.00 1.00 H new ATOM 0 HD12 ILE A 31 44.534 3.194 20.753 1.00 1.00 H new ATOM 0 HD13 ILE A 31 43.983 1.761 21.653 1.00 1.00 H new ATOM 446 N PRO A 32 40.133 1.494 19.103 1.00 1.00 N ATOM 447 CA PRO A 32 38.861 2.260 19.266 1.00 1.00 C ATOM 448 C PRO A 32 38.046 1.772 20.461 1.00 1.00 C ATOM 449 O PRO A 32 37.457 2.569 21.190 1.00 1.00 O ATOM 450 CB PRO A 32 38.104 2.018 17.955 1.00 1.00 C ATOM 451 CG PRO A 32 39.135 1.576 16.971 1.00 1.00 C ATOM 452 CD PRO A 32 40.216 0.862 17.777 1.00 1.00 C ATOM 0 HA PRO A 32 39.049 3.316 19.460 1.00 1.00 H new ATOM 0 HB2 PRO A 32 37.333 1.258 18.082 1.00 1.00 H new ATOM 0 HB3 PRO A 32 37.604 2.926 17.618 1.00 1.00 H new ATOM 0 HG2 PRO A 32 38.701 0.909 16.226 1.00 1.00 H new ATOM 0 HG3 PRO A 32 39.550 2.428 16.433 1.00 1.00 H new ATOM 0 HD2 PRO A 32 40.032 -0.211 17.832 1.00 1.00 H new ATOM 0 HD3 PRO A 32 41.202 0.994 17.331 1.00 1.00 H new ATOM 460 N ALA A 33 38.017 0.457 20.653 1.00 1.00 N ATOM 461 CA ALA A 33 37.271 -0.125 21.763 1.00 1.00 C ATOM 462 C ALA A 33 37.779 0.417 23.094 1.00 1.00 C ATOM 463 O ALA A 33 37.013 0.571 24.045 1.00 1.00 O ATOM 464 CB ALA A 33 37.412 -1.649 21.744 1.00 1.00 C ATOM 0 H ALA A 33 38.497 -0.220 20.060 1.00 1.00 H new ATOM 0 HA ALA A 33 36.221 0.145 21.651 1.00 1.00 H new ATOM 0 HB1 ALA A 33 36.852 -2.077 22.576 1.00 1.00 H new ATOM 0 HB2 ALA A 33 37.020 -2.039 20.805 1.00 1.00 H new ATOM 0 HB3 ALA A 33 38.464 -1.918 21.838 1.00 1.00 H new ATOM 470 N ILE A 34 39.074 0.708 23.155 1.00 1.00 N ATOM 471 CA ILE A 34 39.673 1.234 24.376 1.00 1.00 C ATOM 472 C ILE A 34 39.641 2.759 24.373 1.00 1.00 C ATOM 473 O ILE A 34 39.931 3.398 25.385 1.00 1.00 O ATOM 474 CB ILE A 34 41.120 0.753 24.497 1.00 1.00 C ATOM 475 CG1 ILE A 34 41.132 -0.731 24.870 1.00 1.00 C ATOM 476 CG2 ILE A 34 41.836 1.557 25.584 1.00 1.00 C ATOM 477 CD1 ILE A 34 42.293 -1.427 24.157 1.00 1.00 C ATOM 0 H ILE A 34 39.725 0.590 22.379 1.00 1.00 H new ATOM 0 HA ILE A 34 39.097 0.871 25.227 1.00 1.00 H new ATOM 0 HB ILE A 34 41.631 0.894 23.545 1.00 1.00 H new ATOM 0 HG12 ILE A 34 41.233 -0.845 25.949 1.00 1.00 H new ATOM 0 HG13 ILE A 34 40.187 -1.195 24.588 1.00 1.00 H new ATOM 0 HG21 ILE A 34 42.867 1.214 25.670 1.00 1.00 H new ATOM 0 HG22 ILE A 34 41.826 2.615 25.320 1.00 1.00 H new ATOM 0 HG23 ILE A 34 41.326 1.416 26.537 1.00 1.00 H new ATOM 0 HD11 ILE A 34 42.302 -2.484 24.423 1.00 1.00 H new ATOM 0 HD12 ILE A 34 42.172 -1.325 23.079 1.00 1.00 H new ATOM 0 HD13 ILE A 34 43.234 -0.969 24.461 1.00 1.00 H new ATOM 489 N TYR A 35 39.287 3.336 23.230 1.00 1.00 N ATOM 490 CA TYR A 35 39.221 4.788 23.105 1.00 1.00 C ATOM 491 C TYR A 35 37.903 5.317 23.661 1.00 1.00 C ATOM 492 O TYR A 35 37.866 6.367 24.302 1.00 1.00 O ATOM 493 CB TYR A 35 39.354 5.190 21.636 1.00 1.00 C ATOM 494 CG TYR A 35 39.879 6.604 21.544 1.00 1.00 C ATOM 495 CD1 TYR A 35 39.021 7.686 21.773 1.00 1.00 C ATOM 496 CD2 TYR A 35 41.224 6.831 21.230 1.00 1.00 C ATOM 497 CE1 TYR A 35 39.508 8.995 21.688 1.00 1.00 C ATOM 498 CE2 TYR A 35 41.711 8.141 21.144 1.00 1.00 C ATOM 499 CZ TYR A 35 40.853 9.223 21.372 1.00 1.00 C ATOM 500 OH TYR A 35 41.333 10.514 21.288 1.00 1.00 O ATOM 0 H TYR A 35 39.043 2.825 22.382 1.00 1.00 H new ATOM 0 HA TYR A 35 40.042 5.220 23.678 1.00 1.00 H new ATOM 0 HB2 TYR A 35 40.029 4.506 21.121 1.00 1.00 H new ATOM 0 HB3 TYR A 35 38.386 5.117 21.139 1.00 1.00 H new ATOM 0 HD1 TYR A 35 37.983 7.511 22.015 1.00 1.00 H new ATOM 0 HD2 TYR A 35 41.886 5.996 21.054 1.00 1.00 H new ATOM 0 HE1 TYR A 35 38.846 9.830 21.866 1.00 1.00 H new ATOM 0 HE2 TYR A 35 42.749 8.316 20.902 1.00 1.00 H new ATOM 0 HH TYR A 35 42.286 10.494 21.061 1.00 1.00 H new ATOM 510 N MET A 36 36.823 4.584 23.411 1.00 1.00 N ATOM 511 CA MET A 36 35.508 4.991 23.892 1.00 1.00 C ATOM 512 C MET A 36 35.340 4.635 25.364 1.00 1.00 C ATOM 513 O MET A 36 34.685 5.357 26.115 1.00 1.00 O ATOM 514 CB MET A 36 34.417 4.304 23.070 1.00 1.00 C ATOM 515 CG MET A 36 34.813 4.310 21.593 1.00 1.00 C ATOM 516 SD MET A 36 33.352 4.637 20.577 1.00 1.00 S ATOM 517 CE MET A 36 33.580 6.426 20.422 1.00 1.00 C ATOM 0 H MET A 36 36.832 3.712 22.882 1.00 1.00 H new ATOM 0 HA MET A 36 35.420 6.072 23.781 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.276 3.280 23.416 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.466 4.819 23.205 1.00 1.00 H new ATOM 0 HG2 MET A 36 35.572 5.071 21.412 1.00 1.00 H new ATOM 0 HG3 MET A 36 35.252 3.350 21.319 1.00 1.00 H new ATOM 0 HE1 MET A 36 32.773 6.845 19.820 1.00 1.00 H new ATOM 0 HE2 MET A 36 33.568 6.881 21.412 1.00 1.00 H new ATOM 0 HE3 MET A 36 34.536 6.631 19.940 1.00 1.00 H new ATOM 527 N LEU A 37 35.936 3.520 25.771 1.00 1.00 N ATOM 528 CA LEU A 37 35.842 3.082 27.159 1.00 1.00 C ATOM 529 C LEU A 37 36.256 4.209 28.100 1.00 1.00 C ATOM 530 O LEU A 37 35.967 4.169 29.295 1.00 1.00 O ATOM 531 CB LEU A 37 36.744 1.866 27.386 1.00 1.00 C ATOM 532 CG LEU A 37 35.881 0.638 27.684 1.00 1.00 C ATOM 533 CD1 LEU A 37 34.955 0.359 26.498 1.00 1.00 C ATOM 534 CD2 LEU A 37 36.787 -0.574 27.918 1.00 1.00 C ATOM 0 H LEU A 37 36.484 2.908 25.167 1.00 1.00 H new ATOM 0 HA LEU A 37 34.808 2.808 27.368 1.00 1.00 H new ATOM 0 HB2 LEU A 37 37.359 1.686 26.504 1.00 1.00 H new ATOM 0 HB3 LEU A 37 37.425 2.055 28.216 1.00 1.00 H new ATOM 0 HG LEU A 37 35.281 0.825 28.575 1.00 1.00 H new ATOM 0 HD11 LEU A 37 34.342 -0.516 26.713 1.00 1.00 H new ATOM 0 HD12 LEU A 37 34.310 1.221 26.329 1.00 1.00 H new ATOM 0 HD13 LEU A 37 35.553 0.173 25.606 1.00 1.00 H new ATOM 0 HD21 LEU A 37 36.175 -1.450 28.131 1.00 1.00 H new ATOM 0 HD22 LEU A 37 37.386 -0.758 27.026 1.00 1.00 H new ATOM 0 HD23 LEU A 37 37.446 -0.378 28.764 1.00 1.00 H new ATOM 546 N VAL A 38 36.930 5.213 27.549 1.00 1.00 N ATOM 547 CA VAL A 38 37.375 6.349 28.347 1.00 1.00 C ATOM 548 C VAL A 38 36.460 7.547 28.118 1.00 1.00 C ATOM 549 O VAL A 38 36.497 8.522 28.870 1.00 1.00 O ATOM 550 CB VAL A 38 38.810 6.721 27.971 1.00 1.00 C ATOM 551 CG1 VAL A 38 39.283 7.883 28.846 1.00 1.00 C ATOM 552 CG2 VAL A 38 39.724 5.513 28.194 1.00 1.00 C ATOM 0 H VAL A 38 37.178 5.263 26.561 1.00 1.00 H new ATOM 0 HA VAL A 38 37.338 6.070 29.400 1.00 1.00 H new ATOM 0 HB VAL A 38 38.845 7.017 26.923 1.00 1.00 H new ATOM 0 HG11 VAL A 38 40.306 8.148 28.578 1.00 1.00 H new ATOM 0 HG12 VAL A 38 38.633 8.744 28.690 1.00 1.00 H new ATOM 0 HG13 VAL A 38 39.248 7.587 29.894 1.00 1.00 H new ATOM 0 HG21 VAL A 38 40.747 5.777 27.926 1.00 1.00 H new ATOM 0 HG22 VAL A 38 39.688 5.218 29.243 1.00 1.00 H new ATOM 0 HG23 VAL A 38 39.389 4.683 27.572 1.00 1.00 H new ATOM 562 N PHE A 39 35.639 7.465 27.078 1.00 1.00 N ATOM 563 CA PHE A 39 34.714 8.546 26.757 1.00 1.00 C ATOM 564 C PHE A 39 33.344 8.277 27.372 1.00 1.00 C ATOM 565 O PHE A 39 32.889 9.018 28.243 1.00 1.00 O ATOM 566 CB PHE A 39 34.577 8.685 25.240 1.00 1.00 C ATOM 567 CG PHE A 39 34.073 10.068 24.904 1.00 1.00 C ATOM 568 CD1 PHE A 39 32.700 10.340 24.946 1.00 1.00 C ATOM 569 CD2 PHE A 39 34.977 11.077 24.552 1.00 1.00 C ATOM 570 CE1 PHE A 39 32.231 11.624 24.635 1.00 1.00 C ATOM 571 CE2 PHE A 39 34.508 12.359 24.240 1.00 1.00 C ATOM 572 CZ PHE A 39 33.136 12.632 24.282 1.00 1.00 C ATOM 0 H PHE A 39 35.594 6.666 26.445 1.00 1.00 H new ATOM 0 HA PHE A 39 35.110 9.473 27.171 1.00 1.00 H new ATOM 0 HB2 PHE A 39 35.540 8.511 24.760 1.00 1.00 H new ATOM 0 HB3 PHE A 39 33.888 7.932 24.856 1.00 1.00 H new ATOM 0 HD1 PHE A 39 32.003 9.561 25.218 1.00 1.00 H new ATOM 0 HD2 PHE A 39 36.036 10.867 24.521 1.00 1.00 H new ATOM 0 HE1 PHE A 39 31.172 11.835 24.668 1.00 1.00 H new ATOM 0 HE2 PHE A 39 35.205 13.137 23.967 1.00 1.00 H new ATOM 0 HZ PHE A 39 32.775 13.621 24.042 1.00 1.00 H new ATOM 582 N LEU A 40 32.693 7.213 26.914 1.00 1.00 N ATOM 583 CA LEU A 40 31.377 6.858 27.431 1.00 1.00 C ATOM 584 C LEU A 40 31.406 6.786 28.954 1.00 1.00 C ATOM 585 O LEU A 40 30.367 6.860 29.610 1.00 1.00 O ATOM 586 CB LEU A 40 30.930 5.510 26.858 1.00 1.00 C ATOM 587 CG LEU A 40 31.944 4.426 27.233 1.00 1.00 C ATOM 588 CD1 LEU A 40 31.390 3.580 28.381 1.00 1.00 C ATOM 589 CD2 LEU A 40 32.196 3.528 26.020 1.00 1.00 C ATOM 0 H LEU A 40 33.051 6.587 26.193 1.00 1.00 H new ATOM 0 HA LEU A 40 30.668 7.628 27.127 1.00 1.00 H new ATOM 0 HB2 LEU A 40 29.945 5.249 27.244 1.00 1.00 H new ATOM 0 HB3 LEU A 40 30.840 5.577 25.774 1.00 1.00 H new ATOM 0 HG LEU A 40 32.877 4.895 27.545 1.00 1.00 H new ATOM 0 HD11 LEU A 40 32.113 2.809 28.647 1.00 1.00 H new ATOM 0 HD12 LEU A 40 31.205 4.217 29.246 1.00 1.00 H new ATOM 0 HD13 LEU A 40 30.457 3.111 28.070 1.00 1.00 H new ATOM 0 HD21 LEU A 40 32.918 2.755 26.283 1.00 1.00 H new ATOM 0 HD22 LEU A 40 31.260 3.061 25.712 1.00 1.00 H new ATOM 0 HD23 LEU A 40 32.590 4.127 25.199 1.00 1.00 H new ATOM 601 N LEU A 41 32.604 6.645 29.510 1.00 1.00 N ATOM 602 CA LEU A 41 32.761 6.567 30.958 1.00 1.00 C ATOM 603 C LEU A 41 32.538 7.937 31.590 1.00 1.00 C ATOM 604 O LEU A 41 31.810 8.067 32.574 1.00 1.00 O ATOM 605 CB LEU A 41 34.164 6.065 31.304 1.00 1.00 C ATOM 606 CG LEU A 41 34.061 4.820 32.187 1.00 1.00 C ATOM 607 CD1 LEU A 41 35.464 4.294 32.497 1.00 1.00 C ATOM 608 CD2 LEU A 41 33.354 5.180 33.494 1.00 1.00 C ATOM 0 H LEU A 41 33.476 6.583 28.984 1.00 1.00 H new ATOM 0 HA LEU A 41 32.020 5.871 31.351 1.00 1.00 H new ATOM 0 HB2 LEU A 41 34.713 5.832 30.392 1.00 1.00 H new ATOM 0 HB3 LEU A 41 34.723 6.845 31.821 1.00 1.00 H new ATOM 0 HG LEU A 41 33.492 4.051 31.664 1.00 1.00 H new ATOM 0 HD11 LEU A 41 35.389 3.407 33.126 1.00 1.00 H new ATOM 0 HD12 LEU A 41 35.970 4.037 31.566 1.00 1.00 H new ATOM 0 HD13 LEU A 41 36.033 5.063 33.020 1.00 1.00 H new ATOM 0 HD21 LEU A 41 33.280 4.293 34.124 1.00 1.00 H new ATOM 0 HD22 LEU A 41 33.923 5.949 34.016 1.00 1.00 H new ATOM 0 HD23 LEU A 41 32.354 5.554 33.276 1.00 1.00 H new ATOM 620 N GLY A 42 33.170 8.955 31.016 1.00 1.00 N ATOM 621 CA GLY A 42 33.032 10.313 31.529 1.00 1.00 C ATOM 622 C GLY A 42 31.769 10.970 30.985 1.00 1.00 C ATOM 623 O GLY A 42 31.559 12.170 31.156 1.00 1.00 O ATOM 0 H GLY A 42 33.778 8.867 30.202 1.00 1.00 H new ATOM 0 HA2 GLY A 42 32.997 10.294 32.618 1.00 1.00 H new ATOM 0 HA3 GLY A 42 33.904 10.903 31.248 1.00 1.00 H new ATOM 627 N THR A 43 30.932 10.173 30.328 1.00 1.00 N ATOM 628 CA THR A 43 29.691 10.686 29.761 1.00 1.00 C ATOM 629 C THR A 43 28.569 9.664 29.909 1.00 1.00 C ATOM 630 O THR A 43 28.315 9.164 31.005 1.00 1.00 O ATOM 631 CB THR A 43 29.892 11.018 28.280 1.00 1.00 C ATOM 632 OG1 THR A 43 31.052 11.824 28.131 1.00 1.00 O ATOM 633 CG2 THR A 43 28.671 11.774 27.757 1.00 1.00 C ATOM 0 H THR A 43 31.089 9.177 30.176 1.00 1.00 H new ATOM 0 HA THR A 43 29.414 11.591 30.302 1.00 1.00 H new ATOM 0 HB THR A 43 30.016 10.096 27.712 1.00 1.00 H new ATOM 0 HG1 THR A 43 31.360 11.785 27.201 1.00 1.00 H new ATOM 0 HG21 THR A 43 28.814 12.011 26.703 1.00 1.00 H new ATOM 0 HG22 THR A 43 27.782 11.154 27.873 1.00 1.00 H new ATOM 0 HG23 THR A 43 28.545 12.697 28.322 1.00 1.00 H new ATOM 641 N THR A 44 27.899 9.359 28.801 1.00 1.00 N ATOM 642 CA THR A 44 26.803 8.396 28.816 1.00 1.00 C ATOM 643 C THR A 44 25.733 8.816 29.818 1.00 1.00 C ATOM 644 O THR A 44 24.705 9.380 29.445 1.00 1.00 O ATOM 645 CB THR A 44 27.332 7.009 29.185 1.00 1.00 C ATOM 646 OG1 THR A 44 28.341 6.629 28.261 1.00 1.00 O ATOM 647 CG2 THR A 44 26.187 5.995 29.139 1.00 1.00 C ATOM 0 H THR A 44 28.095 9.763 27.885 1.00 1.00 H new ATOM 0 HA THR A 44 26.360 8.364 27.821 1.00 1.00 H new ATOM 0 HB THR A 44 27.751 7.035 30.191 1.00 1.00 H new ATOM 0 HG1 THR A 44 29.112 6.270 28.748 1.00 1.00 H new ATOM 0 HG21 THR A 44 26.565 5.007 29.402 1.00 1.00 H new ATOM 0 HG22 THR A 44 25.413 6.288 29.848 1.00 1.00 H new ATOM 0 HG23 THR A 44 25.766 5.967 28.134 1.00 1.00 H new ATOM 655 N GLY A 45 25.985 8.538 31.092 1.00 1.00 N ATOM 656 CA GLY A 45 25.043 8.892 32.145 1.00 1.00 C ATOM 657 C GLY A 45 25.786 9.326 33.400 1.00 1.00 C ATOM 658 O GLY A 45 25.594 8.761 34.478 1.00 1.00 O ATOM 0 H GLY A 45 26.830 8.070 31.419 1.00 1.00 H new ATOM 0 HA2 GLY A 45 24.392 9.697 31.804 1.00 1.00 H new ATOM 0 HA3 GLY A 45 24.403 8.039 32.371 1.00 1.00 H new ATOM 662 N ASN A 46 26.639 10.330 33.249 1.00 1.00 N ATOM 663 CA ASN A 46 27.417 10.837 34.366 1.00 1.00 C ATOM 664 C ASN A 46 27.609 12.345 34.234 1.00 1.00 C ATOM 665 O ASN A 46 28.195 12.828 33.265 1.00 1.00 O ATOM 666 CB ASN A 46 28.776 10.137 34.411 1.00 1.00 C ATOM 667 CG ASN A 46 29.899 11.160 34.301 1.00 1.00 C ATOM 668 OD1 ASN A 46 30.446 11.598 35.314 1.00 1.00 O ATOM 669 ND2 ASN A 46 30.272 11.578 33.123 1.00 1.00 N ATOM 0 H ASN A 46 26.808 10.808 32.364 1.00 1.00 H new ATOM 0 HA ASN A 46 26.880 10.633 35.292 1.00 1.00 H new ATOM 0 HB2 ASN A 46 28.874 9.577 35.341 1.00 1.00 H new ATOM 0 HB3 ASN A 46 28.849 9.417 33.596 1.00 1.00 H new ATOM 0 HD21 ASN A 46 31.018 12.269 33.040 1.00 1.00 H new ATOM 0 HD22 ASN A 46 29.818 11.214 32.285 1.00 1.00 H new ATOM 683 N LEU A 48 26.435 14.702 32.909 1.00 1.00 N ATOM 684 CA LEU A 48 25.606 15.212 31.824 1.00 1.00 C ATOM 685 C LEU A 48 24.126 15.077 32.171 1.00 1.00 C ATOM 686 O LEU A 48 23.358 16.028 32.035 1.00 1.00 O ATOM 687 CB LEU A 48 25.902 14.445 30.533 1.00 1.00 C ATOM 688 CG LEU A 48 26.080 15.435 29.380 1.00 1.00 C ATOM 689 CD1 LEU A 48 27.383 16.218 29.562 1.00 1.00 C ATOM 690 CD2 LEU A 48 26.130 14.668 28.056 1.00 1.00 C ATOM 0 HA LEU A 48 25.839 16.267 31.680 1.00 1.00 H new ATOM 0 HB2 LEU A 48 26.804 13.844 30.653 1.00 1.00 H new ATOM 0 HB3 LEU A 48 25.087 13.756 30.312 1.00 1.00 H new ATOM 0 HG LEU A 48 25.241 16.131 29.372 1.00 1.00 H new ATOM 0 HD11 LEU A 48 27.503 16.921 28.738 1.00 1.00 H new ATOM 0 HD12 LEU A 48 27.350 16.766 30.504 1.00 1.00 H new ATOM 0 HD13 LEU A 48 28.225 15.526 29.574 1.00 1.00 H new ATOM 0 HD21 LEU A 48 26.257 15.371 27.233 1.00 1.00 H new ATOM 0 HD22 LEU A 48 26.968 13.971 28.071 1.00 1.00 H new ATOM 0 HD23 LEU A 48 25.201 14.115 27.921 1.00 1.00 H new ATOM 702 N VAL A 49 23.734 13.889 32.620 1.00 1.00 N ATOM 703 CA VAL A 49 22.343 13.644 32.983 1.00 1.00 C ATOM 704 C VAL A 49 21.782 14.821 33.775 1.00 1.00 C ATOM 705 O VAL A 49 20.746 15.382 33.419 1.00 1.00 O ATOM 706 CB VAL A 49 22.238 12.368 33.819 1.00 1.00 C ATOM 707 CG1 VAL A 49 20.915 12.368 34.587 1.00 1.00 C ATOM 708 CG2 VAL A 49 22.289 11.149 32.895 1.00 1.00 C ATOM 0 H VAL A 49 24.353 13.088 32.740 1.00 1.00 H new ATOM 0 HA VAL A 49 21.763 13.526 32.068 1.00 1.00 H new ATOM 0 HB VAL A 49 23.068 12.327 34.524 1.00 1.00 H new ATOM 0 HG11 VAL A 49 20.840 11.458 35.183 1.00 1.00 H new ATOM 0 HG12 VAL A 49 20.876 13.237 35.244 1.00 1.00 H new ATOM 0 HG13 VAL A 49 20.085 12.409 33.882 1.00 1.00 H new ATOM 0 HG21 VAL A 49 22.214 10.238 33.489 1.00 1.00 H new ATOM 0 HG22 VAL A 49 21.458 11.192 32.190 1.00 1.00 H new ATOM 0 HG23 VAL A 49 23.231 11.148 32.346 1.00 1.00 H new ATOM 718 N LEU A 50 22.475 15.190 34.847 1.00 1.00 N ATOM 719 CA LEU A 50 22.036 16.304 35.680 1.00 1.00 C ATOM 720 C LEU A 50 22.237 17.628 34.952 1.00 1.00 C ATOM 721 O LEU A 50 21.291 18.391 34.754 1.00 1.00 O ATOM 722 CB LEU A 50 22.820 16.316 36.993 1.00 1.00 C ATOM 723 CG LEU A 50 22.889 14.898 37.561 1.00 1.00 C ATOM 724 CD1 LEU A 50 24.293 14.329 37.348 1.00 1.00 C ATOM 725 CD2 LEU A 50 22.578 14.935 39.060 1.00 1.00 C ATOM 0 H LEU A 50 23.335 14.739 35.158 1.00 1.00 H new ATOM 0 HA LEU A 50 20.975 16.177 35.893 1.00 1.00 H new ATOM 0 HB2 LEU A 50 23.826 16.701 36.824 1.00 1.00 H new ATOM 0 HB3 LEU A 50 22.340 16.983 37.709 1.00 1.00 H new ATOM 0 HG LEU A 50 22.160 14.267 37.052 1.00 1.00 H new ATOM 0 HD11 LEU A 50 24.341 13.318 37.753 1.00 1.00 H new ATOM 0 HD12 LEU A 50 24.517 14.304 36.282 1.00 1.00 H new ATOM 0 HD13 LEU A 50 25.022 14.959 37.857 1.00 1.00 H new ATOM 0 HD21 LEU A 50 22.627 13.925 39.467 1.00 1.00 H new ATOM 0 HD22 LEU A 50 23.308 15.566 39.567 1.00 1.00 H new ATOM 0 HD23 LEU A 50 21.578 15.340 39.214 1.00 1.00 H new ATOM 737 N TRP A 51 23.476 17.896 34.553 1.00 1.00 N ATOM 738 CA TRP A 51 23.792 19.130 33.846 1.00 1.00 C ATOM 739 C TRP A 51 22.743 19.416 32.776 1.00 1.00 C ATOM 740 O TRP A 51 22.461 20.574 32.463 1.00 1.00 O ATOM 741 CB TRP A 51 25.175 19.022 33.198 1.00 1.00 C ATOM 742 CG TRP A 51 25.111 19.515 31.787 1.00 1.00 C ATOM 743 CD1 TRP A 51 24.663 18.796 30.731 1.00 1.00 C ATOM 744 CD2 TRP A 51 25.499 20.817 31.261 1.00 1.00 C ATOM 745 NE1 TRP A 51 24.752 19.574 29.592 1.00 1.00 N ATOM 746 CE2 TRP A 51 25.261 20.828 29.867 1.00 1.00 C ATOM 747 CE3 TRP A 51 26.029 21.978 31.853 1.00 1.00 C ATOM 748 CZ2 TRP A 51 25.540 21.951 29.087 1.00 1.00 C ATOM 749 CZ3 TRP A 51 26.311 23.110 31.071 1.00 1.00 C ATOM 750 CH2 TRP A 51 26.067 23.096 29.690 1.00 1.00 C ATOM 0 H TRP A 51 24.273 17.278 34.706 1.00 1.00 H new ATOM 0 HA TRP A 51 23.793 19.950 34.564 1.00 1.00 H new ATOM 0 HB2 TRP A 51 25.899 19.607 33.765 1.00 1.00 H new ATOM 0 HB3 TRP A 51 25.516 17.987 33.217 1.00 1.00 H new ATOM 0 HD1 TRP A 51 24.296 17.781 30.772 1.00 1.00 H new ATOM 0 HE1 TRP A 51 24.475 19.260 28.662 1.00 1.00 H new ATOM 0 HE3 TRP A 51 26.220 21.999 32.916 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 25.350 21.935 28.024 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 26.718 23.996 31.536 1.00 1.00 H new ATOM 0 HH2 TRP A 51 26.286 23.969 29.093 1.00 1.00 H new ATOM 761 N THR A 52 22.168 18.356 32.220 1.00 1.00 N ATOM 762 CA THR A 52 21.149 18.506 31.187 1.00 1.00 C ATOM 763 C THR A 52 19.798 18.830 31.814 1.00 1.00 C ATOM 764 O THR A 52 19.075 19.706 31.339 1.00 1.00 O ATOM 765 CB THR A 52 21.038 17.216 30.370 1.00 1.00 C ATOM 766 OG1 THR A 52 22.151 17.118 29.491 1.00 1.00 O ATOM 767 CG2 THR A 52 19.743 17.234 29.557 1.00 1.00 C ATOM 0 H THR A 52 22.387 17.390 32.464 1.00 1.00 H new ATOM 0 HA THR A 52 21.440 19.326 30.531 1.00 1.00 H new ATOM 0 HB THR A 52 21.029 16.359 31.043 1.00 1.00 H new ATOM 0 HG1 THR A 52 22.854 17.734 29.784 1.00 1.00 H new ATOM 0 HG21 THR A 52 19.665 16.315 28.976 1.00 1.00 H new ATOM 0 HG22 THR A 52 18.891 17.310 30.232 1.00 1.00 H new ATOM 0 HG23 THR A 52 19.749 18.090 28.883 1.00 1.00 H new ATOM 775 N VAL A 53 19.462 18.117 32.884 1.00 1.00 N ATOM 776 CA VAL A 53 18.195 18.336 33.573 1.00 1.00 C ATOM 777 C VAL A 53 18.103 19.769 34.083 1.00 1.00 C ATOM 778 O VAL A 53 17.091 20.165 34.662 1.00 1.00 O ATOM 779 CB VAL A 53 18.070 17.368 34.749 1.00 1.00 C ATOM 780 CG1 VAL A 53 16.729 17.588 35.455 1.00 1.00 C ATOM 781 CG2 VAL A 53 18.144 15.929 34.234 1.00 1.00 C ATOM 0 H VAL A 53 20.046 17.386 33.291 1.00 1.00 H new ATOM 0 HA VAL A 53 17.383 18.161 32.867 1.00 1.00 H new ATOM 0 HB VAL A 53 18.883 17.546 35.453 1.00 1.00 H new ATOM 0 HG11 VAL A 53 16.641 16.897 36.293 1.00 1.00 H new ATOM 0 HG12 VAL A 53 16.675 18.613 35.822 1.00 1.00 H new ATOM 0 HG13 VAL A 53 15.915 17.411 34.752 1.00 1.00 H new ATOM 0 HG21 VAL A 53 18.055 15.238 35.072 1.00 1.00 H new ATOM 0 HG22 VAL A 53 17.331 15.752 33.530 1.00 1.00 H new ATOM 0 HG23 VAL A 53 19.099 15.771 33.733 1.00 1.00 H new ATOM 791 N PHE A 54 19.166 20.537 33.865 1.00 1.00 N ATOM 792 CA PHE A 54 19.205 21.928 34.304 1.00 1.00 C ATOM 793 C PHE A 54 19.328 22.860 33.103 1.00 1.00 C ATOM 794 O PHE A 54 19.233 24.080 33.237 1.00 1.00 O ATOM 795 CB PHE A 54 20.389 22.141 35.248 1.00 1.00 C ATOM 796 CG PHE A 54 19.906 22.778 36.532 1.00 1.00 C ATOM 797 CD1 PHE A 54 19.173 23.970 36.487 1.00 1.00 C ATOM 798 CD2 PHE A 54 20.191 22.178 37.764 1.00 1.00 C ATOM 799 CE1 PHE A 54 18.724 24.561 37.674 1.00 1.00 C ATOM 800 CE2 PHE A 54 19.743 22.768 38.951 1.00 1.00 C ATOM 801 CZ PHE A 54 19.010 23.960 38.907 1.00 1.00 C ATOM 0 H PHE A 54 20.010 20.221 33.388 1.00 1.00 H new ATOM 0 HA PHE A 54 18.278 22.155 34.831 1.00 1.00 H new ATOM 0 HB2 PHE A 54 20.872 21.188 35.462 1.00 1.00 H new ATOM 0 HB3 PHE A 54 21.136 22.777 34.773 1.00 1.00 H new ATOM 0 HD1 PHE A 54 18.954 24.434 35.536 1.00 1.00 H new ATOM 0 HD2 PHE A 54 20.757 21.259 37.798 1.00 1.00 H new ATOM 0 HE1 PHE A 54 18.157 25.480 37.639 1.00 1.00 H new ATOM 0 HE2 PHE A 54 19.963 22.304 39.901 1.00 1.00 H new ATOM 0 HZ PHE A 54 18.665 24.416 39.823 1.00 1.00 H new ATOM 811 N ARG A 55 19.538 22.277 31.927 1.00 1.00 N ATOM 812 CA ARG A 55 19.668 23.067 30.708 1.00 1.00 C ATOM 813 C ARG A 55 18.307 23.248 30.046 1.00 1.00 C ATOM 814 O ARG A 55 18.088 24.207 29.306 1.00 1.00 O ATOM 815 CB ARG A 55 20.625 22.376 29.734 1.00 1.00 C ATOM 816 CG ARG A 55 22.071 22.684 30.131 1.00 1.00 C ATOM 817 CD ARG A 55 22.583 23.876 29.320 1.00 1.00 C ATOM 818 NE ARG A 55 21.746 25.048 29.560 1.00 1.00 N ATOM 819 CZ ARG A 55 21.951 25.833 30.613 1.00 1.00 C ATOM 820 NH1 ARG A 55 22.913 25.562 31.452 1.00 1.00 N ATOM 821 NH2 ARG A 55 21.191 26.876 30.805 1.00 1.00 N ATOM 0 H ARG A 55 19.621 21.269 31.793 1.00 1.00 H new ATOM 0 HA ARG A 55 20.068 24.046 30.971 1.00 1.00 H new ATOM 0 HB2 ARG A 55 20.456 21.299 29.744 1.00 1.00 H new ATOM 0 HB3 ARG A 55 20.435 22.719 28.717 1.00 1.00 H new ATOM 0 HG2 ARG A 55 22.127 22.905 31.197 1.00 1.00 H new ATOM 0 HG3 ARG A 55 22.701 21.813 29.953 1.00 1.00 H new ATOM 0 HD2 ARG A 55 23.615 24.095 29.594 1.00 1.00 H new ATOM 0 HD3 ARG A 55 22.581 23.630 28.258 1.00 1.00 H new ATOM 0 HE ARG A 55 20.992 25.268 28.909 1.00 1.00 H new ATOM 0 HH11 ARG A 55 23.508 24.748 31.300 1.00 1.00 H new ATOM 0 HH12 ARG A 55 23.070 26.165 32.260 1.00 1.00 H new ATOM 0 HH21 ARG A 55 20.441 27.088 30.148 1.00 1.00 H new ATOM 0 HH22 ARG A 55 21.347 27.479 31.613 1.00 1.00 H new ATOM 835 N LYS A 56 17.395 22.320 30.317 1.00 1.00 N ATOM 836 CA LYS A 56 16.057 22.388 29.743 1.00 1.00 C ATOM 837 C LYS A 56 15.145 23.245 30.616 1.00 1.00 C ATOM 838 O LYS A 56 14.100 23.713 30.166 1.00 1.00 O ATOM 839 CB LYS A 56 15.471 20.981 29.608 1.00 1.00 C ATOM 840 CG LYS A 56 16.587 19.993 29.260 1.00 1.00 C ATOM 841 CD LYS A 56 16.009 18.825 28.458 1.00 1.00 C ATOM 842 CE LYS A 56 16.041 19.163 26.966 1.00 1.00 C ATOM 843 NZ LYS A 56 17.456 19.304 26.520 1.00 1.00 N ATOM 0 H LYS A 56 17.556 21.518 30.926 1.00 1.00 H new ATOM 0 HA LYS A 56 16.128 22.843 28.755 1.00 1.00 H new ATOM 0 HB2 LYS A 56 14.988 20.686 30.539 1.00 1.00 H new ATOM 0 HB3 LYS A 56 14.705 20.968 28.833 1.00 1.00 H new ATOM 0 HG2 LYS A 56 17.363 20.495 28.682 1.00 1.00 H new ATOM 0 HG3 LYS A 56 17.057 19.624 30.172 1.00 1.00 H new ATOM 0 HD2 LYS A 56 16.585 17.919 28.649 1.00 1.00 H new ATOM 0 HD3 LYS A 56 14.985 18.625 28.774 1.00 1.00 H new ATOM 0 HE2 LYS A 56 15.544 18.379 26.394 1.00 1.00 H new ATOM 0 HE3 LYS A 56 15.496 20.088 26.780 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 17.550 18.950 25.547 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 17.732 20.306 26.552 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 18.075 18.754 27.150 1.00 1.00 H new ATOM 857 N LYS A 57 15.551 23.451 31.866 1.00 1.00 N ATOM 858 CA LYS A 57 14.764 24.260 32.791 1.00 1.00 C ATOM 859 C LYS A 57 15.150 25.729 32.667 1.00 1.00 C ATOM 860 O LYS A 57 15.213 26.451 33.662 1.00 1.00 O ATOM 861 CB LYS A 57 14.982 23.803 34.241 1.00 1.00 C ATOM 862 CG LYS A 57 15.337 22.312 34.291 1.00 1.00 C ATOM 863 CD LYS A 57 14.181 21.482 33.729 1.00 1.00 C ATOM 864 CE LYS A 57 13.839 20.357 34.707 1.00 1.00 C ATOM 865 NZ LYS A 57 12.894 19.405 34.058 1.00 1.00 N ATOM 0 H LYS A 57 16.413 23.072 32.259 1.00 1.00 H new ATOM 0 HA LYS A 57 13.712 24.134 32.533 1.00 1.00 H new ATOM 0 HB2 LYS A 57 15.782 24.388 34.696 1.00 1.00 H new ATOM 0 HB3 LYS A 57 14.080 23.987 34.825 1.00 1.00 H new ATOM 0 HG2 LYS A 57 16.243 22.126 33.715 1.00 1.00 H new ATOM 0 HG3 LYS A 57 15.545 22.013 35.318 1.00 1.00 H new ATOM 0 HD2 LYS A 57 13.309 22.116 33.568 1.00 1.00 H new ATOM 0 HD3 LYS A 57 14.456 21.065 32.760 1.00 1.00 H new ATOM 0 HE2 LYS A 57 14.747 19.835 35.010 1.00 1.00 H new ATOM 0 HE3 LYS A 57 13.392 20.770 35.611 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 12.661 18.640 34.723 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 12.024 19.908 33.790 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 13.337 19.002 33.208 1.00 1.00 H new ATOM 879 N GLY A 58 15.410 26.164 31.439 1.00 1.00 N ATOM 880 CA GLY A 58 15.792 27.549 31.195 1.00 1.00 C ATOM 881 C GLY A 58 14.623 28.345 30.627 1.00 1.00 C ATOM 882 O GLY A 58 14.488 28.486 29.411 1.00 1.00 O ATOM 0 H GLY A 58 15.364 25.582 30.603 1.00 1.00 H new ATOM 0 HA2 GLY A 58 16.130 28.006 32.125 1.00 1.00 H new ATOM 0 HA3 GLY A 58 16.631 27.582 30.500 1.00 1.00 H new