USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 190 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 20 ASN : amide:sc= -0.0855 K(o=-0.085,f=-1.4!) USER MOD Single : A 27 GLN : amide:sc= -4.36! C(o=-4.4!,f=-11!) USER MOD Single : A 29 MET CE :methyl -125:sc= -0.0152 (180deg=-0.188) USER MOD Single : A 30 HIS :FLIP no HE2:sc= -31.6! C(o=-35!,f=-32!) USER MOD Single : A 33 GLN :FLIP amide:sc= -10.8! C(o=-18!,f=-11!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 325 N ARG A 17 25.389 4.505 -2.878 1.00 0.00 N ATOM 326 CA ARG A 17 24.522 4.772 -4.012 1.00 0.00 C ATOM 327 C ARG A 17 23.063 4.857 -3.558 1.00 0.00 C ATOM 328 O ARG A 17 22.316 5.720 -4.015 1.00 0.00 O ATOM 329 CB ARG A 17 24.654 3.680 -5.076 1.00 0.00 C ATOM 330 CG ARG A 17 24.508 2.290 -4.455 1.00 0.00 C ATOM 331 CD ARG A 17 23.071 1.780 -4.584 1.00 0.00 C ATOM 332 NE ARG A 17 23.072 0.376 -5.052 1.00 0.00 N ATOM 333 CZ ARG A 17 23.351 -0.684 -4.263 1.00 0.00 C ATOM 334 NH1 ARG A 17 23.652 -0.507 -2.959 1.00 0.00 N ATOM 335 NH2 ARG A 17 23.323 -1.896 -4.785 1.00 0.00 N ATOM 0 HA ARG A 17 24.828 5.725 -4.445 1.00 0.00 H new ATOM 0 HB2 ARG A 17 23.893 3.821 -5.844 1.00 0.00 H new ATOM 0 HB3 ARG A 17 25.623 3.762 -5.569 1.00 0.00 H new ATOM 0 HG2 ARG A 17 25.190 1.595 -4.946 1.00 0.00 H new ATOM 0 HG3 ARG A 17 24.792 2.326 -3.403 1.00 0.00 H new ATOM 0 HD2 ARG A 17 22.564 1.851 -3.622 1.00 0.00 H new ATOM 0 HD3 ARG A 17 22.516 2.405 -5.284 1.00 0.00 H new ATOM 0 HE ARG A 17 22.848 0.198 -6.031 1.00 0.00 H new ATOM 0 HH11 ARG A 17 23.670 0.433 -2.563 1.00 0.00 H new ATOM 0 HH12 ARG A 17 23.861 -1.313 -2.370 1.00 0.00 H new ATOM 0 HH21 ARG A 17 23.093 -2.022 -5.771 1.00 0.00 H new ATOM 0 HH22 ARG A 17 23.531 -2.707 -4.203 1.00 0.00 H new ATOM 348 N VAL A 18 22.702 3.950 -2.662 1.00 0.00 N ATOM 349 CA VAL A 18 21.347 3.912 -2.140 1.00 0.00 C ATOM 350 C VAL A 18 20.906 5.330 -1.774 1.00 0.00 C ATOM 351 O VAL A 18 19.852 5.788 -2.212 1.00 0.00 O ATOM 352 CB VAL A 18 21.267 2.937 -0.963 1.00 0.00 C ATOM 353 CG1 VAL A 18 22.265 3.320 0.133 1.00 0.00 C ATOM 354 CG2 VAL A 18 19.844 2.864 -0.408 1.00 0.00 C ATOM 0 H VAL A 18 23.325 3.236 -2.284 1.00 0.00 H new ATOM 0 HA VAL A 18 20.656 3.543 -2.898 1.00 0.00 H new ATOM 0 HB VAL A 18 21.534 1.946 -1.329 1.00 0.00 H new ATOM 0 HG11 VAL A 18 22.189 2.612 0.958 1.00 0.00 H new ATOM 0 HG12 VAL A 18 23.277 3.297 -0.272 1.00 0.00 H new ATOM 0 HG13 VAL A 18 22.041 4.324 0.494 1.00 0.00 H new ATOM 0 HG21 VAL A 18 19.815 2.164 0.427 1.00 0.00 H new ATOM 0 HG22 VAL A 18 19.536 3.852 -0.065 1.00 0.00 H new ATOM 0 HG23 VAL A 18 19.165 2.524 -1.190 1.00 0.00 H new ATOM 364 N PHE A 19 21.733 5.984 -0.973 1.00 0.00 N ATOM 365 CA PHE A 19 21.443 7.342 -0.543 1.00 0.00 C ATOM 366 C PHE A 19 21.044 8.220 -1.730 1.00 0.00 C ATOM 367 O PHE A 19 20.380 9.241 -1.558 1.00 0.00 O ATOM 368 CB PHE A 19 22.723 7.898 0.081 1.00 0.00 C ATOM 369 CG PHE A 19 23.376 6.963 1.101 1.00 0.00 C ATOM 370 CD1 PHE A 19 22.898 6.905 2.374 1.00 0.00 C ATOM 371 CD2 PHE A 19 24.433 6.189 0.736 1.00 0.00 C ATOM 372 CE1 PHE A 19 23.504 6.038 3.321 1.00 0.00 C ATOM 373 CE2 PHE A 19 25.039 5.322 1.684 1.00 0.00 C ATOM 374 CZ PHE A 19 24.561 5.264 2.956 1.00 0.00 C ATOM 0 H PHE A 19 22.605 5.599 -0.610 1.00 0.00 H new ATOM 0 HA PHE A 19 20.615 7.338 0.166 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.439 8.110 -0.713 1.00 0.00 H new ATOM 0 HB3 PHE A 19 22.496 8.847 0.567 1.00 0.00 H new ATOM 0 HD1 PHE A 19 22.058 7.518 2.664 1.00 0.00 H new ATOM 0 HD2 PHE A 19 24.812 6.234 -0.274 1.00 0.00 H new ATOM 0 HE1 PHE A 19 23.125 5.993 4.332 1.00 0.00 H new ATOM 0 HE2 PHE A 19 25.880 4.709 1.395 1.00 0.00 H new ATOM 0 HZ PHE A 19 25.021 4.603 3.676 1.00 0.00 H new ATOM 384 N ASN A 20 21.467 7.791 -2.911 1.00 0.00 N ATOM 385 CA ASN A 20 21.163 8.525 -4.127 1.00 0.00 C ATOM 386 C ASN A 20 19.679 8.364 -4.458 1.00 0.00 C ATOM 387 O ASN A 20 18.953 9.352 -4.573 1.00 0.00 O ATOM 388 CB ASN A 20 21.972 7.990 -5.310 1.00 0.00 C ATOM 389 CG ASN A 20 22.196 9.080 -6.360 1.00 0.00 C ATOM 390 OD1 ASN A 20 21.686 10.185 -6.263 1.00 0.00 O ATOM 391 ND2 ASN A 20 22.984 8.711 -7.365 1.00 0.00 N ATOM 0 H ASN A 20 22.018 6.944 -3.051 1.00 0.00 H new ATOM 0 HA ASN A 20 21.416 9.572 -3.961 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.934 7.616 -4.958 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.448 7.147 -5.762 1.00 0.00 H new ATOM 0 HD21 ASN A 20 23.194 9.368 -8.116 1.00 0.00 H new ATOM 0 HD22 ASN A 20 23.378 7.771 -7.385 1.00 0.00 H new ATOM 398 N ASP A 21 19.269 7.112 -4.601 1.00 0.00 N ATOM 399 CA ASP A 21 17.883 6.809 -4.916 1.00 0.00 C ATOM 400 C ASP A 21 17.017 7.064 -3.681 1.00 0.00 C ATOM 401 O ASP A 21 15.982 7.722 -3.770 1.00 0.00 O ATOM 402 CB ASP A 21 17.718 5.341 -5.315 1.00 0.00 C ATOM 403 CG ASP A 21 17.363 5.107 -6.785 1.00 0.00 C ATOM 404 OD1 ASP A 21 17.387 6.038 -7.604 1.00 0.00 O ATOM 405 OD2 ASP A 21 17.047 3.893 -7.082 1.00 0.00 O ATOM 0 H ASP A 21 19.873 6.295 -4.504 1.00 0.00 H new ATOM 0 HA ASP A 21 17.578 7.445 -5.747 1.00 0.00 H new ATOM 0 HB2 ASP A 21 18.645 4.813 -5.092 1.00 0.00 H new ATOM 0 HB3 ASP A 21 16.941 4.896 -4.694 1.00 0.00 H new ATOM 411 N ALA A 22 17.472 6.529 -2.557 1.00 0.00 N ATOM 412 CA ALA A 22 16.751 6.691 -1.306 1.00 0.00 C ATOM 413 C ALA A 22 16.381 8.164 -1.123 1.00 0.00 C ATOM 414 O ALA A 22 15.437 8.485 -0.402 1.00 0.00 O ATOM 415 CB ALA A 22 17.603 6.155 -0.153 1.00 0.00 C ATOM 0 H ALA A 22 18.331 5.983 -2.487 1.00 0.00 H new ATOM 0 HA ALA A 22 15.824 6.118 -1.320 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.063 6.276 0.786 1.00 0.00 H new ATOM 0 HB2 ALA A 22 17.813 5.098 -0.317 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.541 6.708 -0.106 1.00 0.00 H new ATOM 421 N ARG A 23 17.143 9.020 -1.786 1.00 0.00 N ATOM 422 CA ARG A 23 16.908 10.451 -1.705 1.00 0.00 C ATOM 423 C ARG A 23 15.945 10.894 -2.809 1.00 0.00 C ATOM 424 O ARG A 23 16.213 11.861 -3.520 1.00 0.00 O ATOM 425 CB ARG A 23 18.216 11.234 -1.835 1.00 0.00 C ATOM 426 CG ARG A 23 17.990 12.726 -1.585 1.00 0.00 C ATOM 427 CD ARG A 23 18.375 13.108 -0.155 1.00 0.00 C ATOM 428 NE ARG A 23 18.161 14.557 0.059 1.00 0.00 N ATOM 429 CZ ARG A 23 18.906 15.524 -0.517 1.00 0.00 C ATOM 430 NH1 ARG A 23 19.920 15.205 -1.348 1.00 0.00 N ATOM 431 NH2 ARG A 23 18.626 16.788 -0.257 1.00 0.00 N ATOM 0 H ARG A 23 17.925 8.750 -2.383 1.00 0.00 H new ATOM 0 HA ARG A 23 16.469 10.659 -0.729 1.00 0.00 H new ATOM 0 HB2 ARG A 23 18.946 10.849 -1.123 1.00 0.00 H new ATOM 0 HB3 ARG A 23 18.634 11.088 -2.831 1.00 0.00 H new ATOM 0 HG2 ARG A 23 18.579 13.310 -2.292 1.00 0.00 H new ATOM 0 HG3 ARG A 23 16.943 12.973 -1.762 1.00 0.00 H new ATOM 0 HD2 ARG A 23 17.779 12.536 0.556 1.00 0.00 H new ATOM 0 HD3 ARG A 23 19.419 12.856 0.029 1.00 0.00 H new ATOM 0 HE ARG A 23 17.404 14.842 0.680 1.00 0.00 H new ATOM 0 HH11 ARG A 23 20.129 14.226 -1.545 1.00 0.00 H new ATOM 0 HH12 ARG A 23 20.478 15.943 -1.779 1.00 0.00 H new ATOM 0 HH21 ARG A 23 17.857 17.021 0.371 1.00 0.00 H new ATOM 0 HH22 ARG A 23 19.179 17.531 -0.684 1.00 0.00 H new ATOM 444 N ASP A 24 14.844 10.165 -2.917 1.00 0.00 N ATOM 445 CA ASP A 24 13.840 10.471 -3.922 1.00 0.00 C ATOM 446 C ASP A 24 12.486 10.673 -3.239 1.00 0.00 C ATOM 447 O ASP A 24 11.990 11.796 -3.155 1.00 0.00 O ATOM 448 CB ASP A 24 13.698 9.324 -4.924 1.00 0.00 C ATOM 449 CG ASP A 24 14.522 9.477 -6.204 1.00 0.00 C ATOM 450 OD1 ASP A 24 15.552 8.810 -6.384 1.00 0.00 O ATOM 451 OD2 ASP A 24 14.061 10.336 -7.050 1.00 0.00 O ATOM 0 H ASP A 24 14.625 9.363 -2.325 1.00 0.00 H new ATOM 0 HA ASP A 24 14.152 11.373 -4.448 1.00 0.00 H new ATOM 0 HB2 ASP A 24 13.987 8.395 -4.433 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.647 9.227 -5.196 1.00 0.00 H new ATOM 457 N ILE A 25 11.926 9.569 -2.768 1.00 0.00 N ATOM 458 CA ILE A 25 10.639 9.610 -2.095 1.00 0.00 C ATOM 459 C ILE A 25 10.556 8.460 -1.090 1.00 0.00 C ATOM 460 O ILE A 25 10.452 8.689 0.114 1.00 0.00 O ATOM 461 CB ILE A 25 9.500 9.617 -3.117 1.00 0.00 C ATOM 462 CG1 ILE A 25 9.427 10.958 -3.849 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.169 9.251 -2.457 1.00 0.00 C ATOM 464 CD1 ILE A 25 10.254 10.926 -5.136 1.00 0.00 C ATOM 0 H ILE A 25 12.340 8.640 -2.839 1.00 0.00 H new ATOM 0 HA ILE A 25 10.535 10.536 -1.529 1.00 0.00 H new ATOM 0 HB ILE A 25 9.709 8.853 -3.866 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.389 11.191 -4.085 1.00 0.00 H new ATOM 0 HG13 ILE A 25 9.792 11.752 -3.198 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.376 9.263 -3.205 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.241 8.255 -2.021 1.00 0.00 H new ATOM 0 HG23 ILE A 25 7.940 9.974 -1.674 1.00 0.00 H new ATOM 0 HD11 ILE A 25 10.185 11.892 -5.637 1.00 0.00 H new ATOM 0 HD12 ILE A 25 11.296 10.717 -4.894 1.00 0.00 H new ATOM 0 HD13 ILE A 25 9.871 10.147 -5.795 1.00 0.00 H new ATOM 476 N ILE A 26 10.605 7.247 -1.621 1.00 0.00 N ATOM 477 CA ILE A 26 10.537 6.060 -0.786 1.00 0.00 C ATOM 478 C ILE A 26 11.304 4.921 -1.461 1.00 0.00 C ATOM 479 O ILE A 26 10.714 3.910 -1.838 1.00 0.00 O ATOM 480 CB ILE A 26 9.082 5.715 -0.462 1.00 0.00 C ATOM 481 CG1 ILE A 26 8.542 6.610 0.655 1.00 0.00 C ATOM 482 CG2 ILE A 26 8.932 4.230 -0.130 1.00 0.00 C ATOM 483 CD1 ILE A 26 7.579 7.660 0.099 1.00 0.00 C ATOM 0 H ILE A 26 10.691 7.061 -2.620 1.00 0.00 H new ATOM 0 HA ILE A 26 11.018 6.243 0.175 1.00 0.00 H new ATOM 0 HB ILE A 26 8.479 5.909 -1.349 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.030 6.000 1.399 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.371 7.104 1.163 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.888 4.011 0.096 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.251 3.632 -0.984 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.550 3.986 0.734 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.210 8.283 0.914 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.100 8.284 -0.627 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.739 7.163 -0.387 1.00 0.00 H new ATOM 495 N GLN A 27 12.606 5.124 -1.594 1.00 0.00 N ATOM 496 CA GLN A 27 13.460 4.127 -2.218 1.00 0.00 C ATOM 497 C GLN A 27 12.627 3.188 -3.092 1.00 0.00 C ATOM 498 O GLN A 27 12.677 1.970 -2.924 1.00 0.00 O ATOM 499 CB GLN A 27 14.246 3.343 -1.165 1.00 0.00 C ATOM 500 CG GLN A 27 15.115 2.267 -1.819 1.00 0.00 C ATOM 501 CD GLN A 27 16.365 1.988 -0.981 1.00 0.00 C ATOM 502 OE1 GLN A 27 17.257 2.811 -0.857 1.00 0.00 O ATOM 503 NE2 GLN A 27 16.380 0.784 -0.417 1.00 0.00 N ATOM 0 H GLN A 27 13.091 5.965 -1.280 1.00 0.00 H new ATOM 0 HA GLN A 27 14.181 4.640 -2.854 1.00 0.00 H new ATOM 0 HB2 GLN A 27 14.875 4.025 -0.593 1.00 0.00 H new ATOM 0 HB3 GLN A 27 13.555 2.879 -0.461 1.00 0.00 H new ATOM 0 HG2 GLN A 27 14.538 1.349 -1.935 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.407 2.588 -2.819 1.00 0.00 H new ATOM 0 HE21 GLN A 27 15.600 0.143 -0.562 1.00 0.00 H new ATOM 0 HE22 GLN A 27 17.172 0.501 0.161 1.00 0.00 H new ATOM 512 N ARG A 28 11.880 3.789 -4.006 1.00 0.00 N ATOM 513 CA ARG A 28 11.037 3.022 -4.907 1.00 0.00 C ATOM 514 C ARG A 28 10.307 3.955 -5.875 1.00 0.00 C ATOM 515 O ARG A 28 10.471 3.847 -7.089 1.00 0.00 O ATOM 516 CB ARG A 28 10.009 2.197 -4.131 1.00 0.00 C ATOM 517 CG ARG A 28 8.595 2.444 -4.661 1.00 0.00 C ATOM 518 CD ARG A 28 7.642 1.329 -4.223 1.00 0.00 C ATOM 519 NE ARG A 28 6.274 1.613 -4.708 1.00 0.00 N ATOM 520 CZ ARG A 28 5.888 1.498 -5.997 1.00 0.00 C ATOM 521 NH1 ARG A 28 6.767 1.103 -6.942 1.00 0.00 N ATOM 522 NH2 ARG A 28 4.639 1.778 -6.319 1.00 0.00 N ATOM 0 H ARG A 28 11.841 4.799 -4.142 1.00 0.00 H new ATOM 0 HA ARG A 28 11.681 2.344 -5.467 1.00 0.00 H new ATOM 0 HB2 ARG A 28 10.252 1.137 -4.212 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.055 2.454 -3.073 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.229 3.404 -4.297 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.616 2.503 -5.749 1.00 0.00 H new ATOM 0 HD2 ARG A 28 7.984 0.372 -4.616 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.641 1.246 -3.136 1.00 0.00 H new ATOM 0 HE ARG A 28 5.578 1.915 -4.026 1.00 0.00 H new ATOM 0 HH11 ARG A 28 7.731 0.889 -6.685 1.00 0.00 H new ATOM 0 HH12 ARG A 28 6.468 1.019 -7.913 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.981 2.076 -5.599 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.332 1.696 -7.288 1.00 0.00 H new ATOM 535 N MET A 29 9.517 4.849 -5.301 1.00 0.00 N ATOM 536 CA MET A 29 8.760 5.800 -6.099 1.00 0.00 C ATOM 537 C MET A 29 9.644 6.442 -7.170 1.00 0.00 C ATOM 538 O MET A 29 9.144 7.116 -8.069 1.00 0.00 O ATOM 539 CB MET A 29 8.189 6.890 -5.188 1.00 0.00 C ATOM 540 CG MET A 29 7.843 6.325 -3.808 1.00 0.00 C ATOM 541 SD MET A 29 6.300 7.016 -3.236 1.00 0.00 S ATOM 542 CE MET A 29 5.155 6.112 -4.264 1.00 0.00 C ATOM 0 H MET A 29 9.384 4.936 -4.293 1.00 0.00 H new ATOM 0 HA MET A 29 7.949 5.266 -6.595 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.913 7.698 -5.083 1.00 0.00 H new ATOM 0 HB3 MET A 29 7.297 7.319 -5.644 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.768 5.239 -3.859 1.00 0.00 H new ATOM 0 HG3 MET A 29 8.639 6.557 -3.101 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.523 6.813 -4.808 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.710 5.498 -4.973 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.532 5.472 -3.639 1.00 0.00 H new ATOM 552 N HIS A 30 10.942 6.210 -7.039 1.00 0.00 N ATOM 553 CA HIS A 30 11.899 6.757 -7.985 1.00 0.00 C ATOM 554 C HIS A 30 11.769 6.030 -9.325 1.00 0.00 C ATOM 555 O HIS A 30 12.000 6.619 -10.380 1.00 0.00 O ATOM 556 CB HIS A 30 13.319 6.700 -7.415 1.00 0.00 C ATOM 557 CG HIS A 30 13.372 6.580 -5.911 1.00 0.00 C ATOM 558 ND1 HIS A 30 14.398 6.237 -5.080 1.00 0.00 N flip ATOM 559 CD2 HIS A 30 12.278 6.825 -5.099 1.00 0.00 C flip ATOM 560 CE1 HIS A 30 13.955 6.272 -3.830 1.00 0.00 C flip ATOM 561 NE2 HIS A 30 12.641 6.636 -3.839 1.00 0.00 N flip ATOM 0 H HIS A 30 11.353 5.650 -6.292 1.00 0.00 H new ATOM 0 HA HIS A 30 11.681 7.811 -8.160 1.00 0.00 H new ATOM 0 HB2 HIS A 30 13.843 5.852 -7.856 1.00 0.00 H new ATOM 0 HB3 HIS A 30 13.857 7.599 -7.717 1.00 0.00 H new ATOM 0 HD1 HIS A 30 15.345 5.995 -5.370 1.00 0.00 H new ATOM 0 HD2 HIS A 30 11.295 7.120 -5.436 1.00 0.00 H new ATOM 0 HE1 HIS A 30 14.539 6.049 -2.950 1.00 0.00 H new ATOM 569 N LEU A 31 11.399 4.761 -9.239 1.00 0.00 N ATOM 570 CA LEU A 31 11.235 3.947 -10.433 1.00 0.00 C ATOM 571 C LEU A 31 9.820 4.135 -10.983 1.00 0.00 C ATOM 572 O LEU A 31 9.111 5.056 -10.578 1.00 0.00 O ATOM 573 CB LEU A 31 11.592 2.489 -10.140 1.00 0.00 C ATOM 574 CG LEU A 31 13.006 2.053 -10.527 1.00 0.00 C ATOM 575 CD1 LEU A 31 13.621 1.160 -9.447 1.00 0.00 C ATOM 576 CD2 LEU A 31 13.016 1.380 -11.901 1.00 0.00 C ATOM 0 H LEU A 31 11.208 4.276 -8.362 1.00 0.00 H new ATOM 0 HA LEU A 31 11.926 4.270 -11.212 1.00 0.00 H new ATOM 0 HB2 LEU A 31 11.458 2.310 -9.073 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.880 1.850 -10.662 1.00 0.00 H new ATOM 0 HG LEU A 31 13.629 2.944 -10.600 1.00 0.00 H new ATOM 0 HD11 LEU A 31 14.626 0.865 -9.748 1.00 0.00 H new ATOM 0 HD12 LEU A 31 13.670 1.708 -8.506 1.00 0.00 H new ATOM 0 HD13 LEU A 31 13.005 0.270 -9.317 1.00 0.00 H new ATOM 0 HD21 LEU A 31 14.033 1.080 -12.152 1.00 0.00 H new ATOM 0 HD22 LEU A 31 12.373 0.500 -11.880 1.00 0.00 H new ATOM 0 HD23 LEU A 31 12.649 2.080 -12.652 1.00 0.00 H new ATOM 588 N ARG A 32 9.452 3.250 -11.897 1.00 0.00 N ATOM 589 CA ARG A 32 8.134 3.308 -12.506 1.00 0.00 C ATOM 590 C ARG A 32 7.980 2.193 -13.543 1.00 0.00 C ATOM 591 O ARG A 32 7.181 2.309 -14.471 1.00 0.00 O ATOM 592 CB ARG A 32 7.898 4.659 -13.182 1.00 0.00 C ATOM 593 CG ARG A 32 6.568 5.271 -12.735 1.00 0.00 C ATOM 594 CD ARG A 32 5.458 4.963 -13.742 1.00 0.00 C ATOM 595 NE ARG A 32 5.064 6.199 -14.456 1.00 0.00 N ATOM 596 CZ ARG A 32 4.158 7.085 -13.989 1.00 0.00 C ATOM 597 NH1 ARG A 32 3.544 6.879 -12.806 1.00 0.00 N ATOM 598 NH2 ARG A 32 3.883 8.156 -14.711 1.00 0.00 N ATOM 0 H ARG A 32 10.043 2.489 -12.231 1.00 0.00 H new ATOM 0 HA ARG A 32 7.397 3.178 -11.714 1.00 0.00 H new ATOM 0 HB2 ARG A 32 8.715 5.339 -12.940 1.00 0.00 H new ATOM 0 HB3 ARG A 32 7.899 4.533 -14.265 1.00 0.00 H new ATOM 0 HG2 ARG A 32 6.294 4.879 -11.755 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.678 6.350 -12.628 1.00 0.00 H new ATOM 0 HD2 ARG A 32 5.801 4.214 -14.456 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.595 4.540 -13.227 1.00 0.00 H new ATOM 0 HE ARG A 32 5.504 6.393 -15.356 1.00 0.00 H new ATOM 0 HH11 ARG A 32 3.763 6.048 -12.256 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.861 7.554 -12.462 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.352 8.303 -15.605 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.202 8.836 -14.375 1.00 0.00 H new ATOM 611 N GLN A 33 8.759 1.138 -13.351 1.00 0.00 N ATOM 612 CA GLN A 33 8.719 0.003 -14.259 1.00 0.00 C ATOM 613 C GLN A 33 7.519 -0.890 -13.939 1.00 0.00 C ATOM 614 O GLN A 33 7.246 -1.850 -14.659 1.00 0.00 O ATOM 615 CB GLN A 33 10.025 -0.790 -14.202 1.00 0.00 C ATOM 616 CG GLN A 33 11.063 -0.210 -15.164 1.00 0.00 C ATOM 617 CD GLN A 33 11.875 0.899 -14.491 1.00 0.00 C ATOM 618 OE1 GLN A 33 11.134 1.872 -13.969 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 13.094 0.873 -14.450 1.00 0.00 N flip ATOM 0 H GLN A 33 9.421 1.045 -12.581 1.00 0.00 H new ATOM 0 HA GLN A 33 8.606 0.379 -15.276 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.419 -0.776 -13.186 1.00 0.00 H new ATOM 0 HB3 GLN A 33 9.832 -1.833 -14.455 1.00 0.00 H new ATOM 0 HG2 GLN A 33 11.732 -1.001 -15.503 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.563 0.186 -16.048 1.00 0.00 H new ATOM 0 HE21 GLN A 33 13.602 0.095 -14.871 1.00 0.00 H new ATOM 0 HE22 GLN A 33 13.605 1.629 -13.995 1.00 0.00 H new ATOM 628 N TYR A 34 6.836 -0.544 -12.858 1.00 0.00 N ATOM 629 CA TYR A 34 5.672 -1.303 -12.434 1.00 0.00 C ATOM 630 C TYR A 34 4.411 -0.825 -13.158 1.00 0.00 C ATOM 631 O TYR A 34 3.389 -1.509 -13.150 1.00 0.00 O ATOM 632 CB TYR A 34 5.517 -1.036 -10.936 1.00 0.00 C ATOM 633 CG TYR A 34 4.734 0.237 -10.608 1.00 0.00 C ATOM 634 CD1 TYR A 34 3.357 0.241 -10.692 1.00 0.00 C ATOM 635 CD2 TYR A 34 5.407 1.381 -10.228 1.00 0.00 C ATOM 636 CE1 TYR A 34 2.620 1.440 -10.383 1.00 0.00 C ATOM 637 CE2 TYR A 34 4.670 2.579 -9.920 1.00 0.00 C ATOM 638 CZ TYR A 34 3.314 2.550 -10.012 1.00 0.00 C ATOM 639 OH TYR A 34 2.618 3.682 -9.722 1.00 0.00 O ATOM 0 H TYR A 34 7.066 0.252 -12.263 1.00 0.00 H new ATOM 0 HA TYR A 34 5.802 -2.362 -12.659 1.00 0.00 H new ATOM 0 HB2 TYR A 34 5.016 -1.887 -10.476 1.00 0.00 H new ATOM 0 HB3 TYR A 34 6.507 -0.967 -10.485 1.00 0.00 H new ATOM 0 HD1 TYR A 34 2.831 -0.654 -10.989 1.00 0.00 H new ATOM 0 HD2 TYR A 34 6.485 1.377 -10.162 1.00 0.00 H new ATOM 0 HE1 TYR A 34 1.542 1.457 -10.444 1.00 0.00 H new ATOM 0 HE2 TYR A 34 5.183 3.481 -9.622 1.00 0.00 H new ATOM 0 HH TYR A 34 3.242 4.395 -9.471 1.00 0.00 H new ATOM 649 N GLU A 35 4.526 0.346 -13.766 1.00 0.00 N ATOM 650 CA GLU A 35 3.408 0.924 -14.494 1.00 0.00 C ATOM 651 C GLU A 35 3.223 0.212 -15.835 1.00 0.00 C ATOM 652 O GLU A 35 4.117 -0.496 -16.295 1.00 0.00 O ATOM 653 CB GLU A 35 3.604 2.428 -14.694 1.00 0.00 C ATOM 654 CG GLU A 35 2.365 3.206 -14.245 1.00 0.00 C ATOM 655 CD GLU A 35 1.984 4.272 -15.274 1.00 0.00 C ATOM 656 OE1 GLU A 35 2.418 4.197 -16.433 1.00 0.00 O ATOM 657 OE2 GLU A 35 1.206 5.202 -14.833 1.00 0.00 O ATOM 0 H GLU A 35 5.375 0.911 -13.770 1.00 0.00 H new ATOM 0 HA GLU A 35 2.503 0.784 -13.903 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.473 2.764 -14.129 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.807 2.636 -15.745 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.531 2.518 -14.103 1.00 0.00 H new ATOM 0 HG3 GLU A 35 2.557 3.678 -13.281 1.00 0.00 H new ATOM 665 N LEU A 36 2.055 0.424 -16.425 1.00 0.00 N ATOM 666 CA LEU A 36 1.742 -0.189 -17.704 1.00 0.00 C ATOM 667 C LEU A 36 1.435 -1.673 -17.492 1.00 0.00 C ATOM 668 O LEU A 36 0.525 -2.218 -18.117 1.00 0.00 O ATOM 669 CB LEU A 36 2.864 0.069 -18.712 1.00 0.00 C ATOM 670 CG LEU A 36 3.196 -1.088 -19.656 1.00 0.00 C ATOM 671 CD1 LEU A 36 4.092 -2.119 -18.965 1.00 0.00 C ATOM 672 CD2 LEU A 36 1.922 -1.721 -20.219 1.00 0.00 C ATOM 0 H LEU A 36 1.315 1.011 -16.041 1.00 0.00 H new ATOM 0 HA LEU A 36 0.849 0.264 -18.134 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.593 0.936 -19.314 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.767 0.333 -18.161 1.00 0.00 H new ATOM 0 HG LEU A 36 3.756 -0.689 -20.501 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.313 -2.931 -19.658 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.022 -1.643 -18.655 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.579 -2.518 -18.090 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.187 -2.541 -20.887 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.313 -2.103 -19.400 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.357 -0.971 -20.772 1.00 0.00 H new ATOM 684 N LEU A 37 2.210 -2.284 -16.610 1.00 0.00 N ATOM 685 CA LEU A 37 2.032 -3.694 -16.308 1.00 0.00 C ATOM 686 C LEU A 37 0.542 -3.987 -16.115 1.00 0.00 C ATOM 687 O LEU A 37 0.124 -5.143 -16.148 1.00 0.00 O ATOM 688 CB LEU A 37 2.898 -4.100 -15.113 1.00 0.00 C ATOM 689 CG LEU A 37 4.031 -5.084 -15.410 1.00 0.00 C ATOM 690 CD1 LEU A 37 4.829 -5.399 -14.144 1.00 0.00 C ATOM 691 CD2 LEU A 37 3.496 -6.351 -16.081 1.00 0.00 C ATOM 0 H LEU A 37 2.963 -1.829 -16.094 1.00 0.00 H new ATOM 0 HA LEU A 37 2.372 -4.307 -17.142 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.331 -3.198 -14.680 1.00 0.00 H new ATOM 0 HB3 LEU A 37 2.251 -4.540 -14.354 1.00 0.00 H new ATOM 0 HG LEU A 37 4.717 -4.613 -16.114 1.00 0.00 H new ATOM 0 HD11 LEU A 37 5.628 -6.101 -14.383 1.00 0.00 H new ATOM 0 HD12 LEU A 37 5.260 -4.480 -13.747 1.00 0.00 H new ATOM 0 HD13 LEU A 37 4.169 -5.842 -13.398 1.00 0.00 H new ATOM 0 HD21 LEU A 37 4.322 -7.033 -16.281 1.00 0.00 H new ATOM 0 HD22 LEU A 37 2.776 -6.836 -15.421 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.008 -6.087 -17.019 1.00 0.00 H new