USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=3 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= -0.0201 K(o=-0.02,f=-1.3) USER MOD Single : A 27 GLN : amide:sc= -3.06! C(o=-3.1!,f=-15!) USER MOD Single : A 29 MET CE :methyl 145:sc= -1.86! (180deg=-3.92!) USER MOD Single : A 30 HIS : no HE2:sc= -22.3! C(o=-22!,f=-33!) USER MOD Single : A 33 GLN : amide:sc= -9.06! C(o=-9.1!,f=-1.3!) USER MOD Single : A 34 TYR OH : rot 30:sc= -0.831 USER MOD ----------------------------------------------------------------- ATOM 325 N ARG A 17 25.601 4.109 -2.336 1.00 0.00 N ATOM 326 CA ARG A 17 24.716 3.995 -3.482 1.00 0.00 C ATOM 327 C ARG A 17 23.255 3.988 -3.026 1.00 0.00 C ATOM 328 O ARG A 17 22.352 3.745 -3.825 1.00 0.00 O ATOM 329 CB ARG A 17 25.000 2.717 -4.274 1.00 0.00 C ATOM 330 CG ARG A 17 24.908 1.482 -3.375 1.00 0.00 C ATOM 331 CD ARG A 17 23.484 0.923 -3.358 1.00 0.00 C ATOM 332 NE ARG A 17 23.511 -0.539 -3.584 1.00 0.00 N ATOM 333 CZ ARG A 17 23.519 -1.116 -4.805 1.00 0.00 C ATOM 334 NH1 ARG A 17 23.502 -0.358 -5.921 1.00 0.00 N ATOM 335 NH2 ARG A 17 23.545 -2.432 -4.890 1.00 0.00 N ATOM 0 HA ARG A 17 24.897 4.856 -4.126 1.00 0.00 H new ATOM 0 HB2 ARG A 17 24.288 2.628 -5.094 1.00 0.00 H new ATOM 0 HB3 ARG A 17 25.993 2.774 -4.719 1.00 0.00 H new ATOM 0 HG2 ARG A 17 25.599 0.717 -3.730 1.00 0.00 H new ATOM 0 HG3 ARG A 17 25.213 1.742 -2.361 1.00 0.00 H new ATOM 0 HD2 ARG A 17 23.010 1.143 -2.401 1.00 0.00 H new ATOM 0 HD3 ARG A 17 22.885 1.407 -4.129 1.00 0.00 H new ATOM 0 HE ARG A 17 23.524 -1.149 -2.767 1.00 0.00 H new ATOM 0 HH11 ARG A 17 23.483 0.659 -5.846 1.00 0.00 H new ATOM 0 HH12 ARG A 17 23.508 -0.802 -6.839 1.00 0.00 H new ATOM 0 HH21 ARG A 17 23.559 -2.998 -4.041 1.00 0.00 H new ATOM 0 HH22 ARG A 17 23.551 -2.884 -5.804 1.00 0.00 H new ATOM 348 N VAL A 18 23.068 4.260 -1.743 1.00 0.00 N ATOM 349 CA VAL A 18 21.732 4.288 -1.171 1.00 0.00 C ATOM 350 C VAL A 18 21.254 5.739 -1.076 1.00 0.00 C ATOM 351 O VAL A 18 20.181 6.075 -1.573 1.00 0.00 O ATOM 352 CB VAL A 18 21.725 3.566 0.178 1.00 0.00 C ATOM 353 CG1 VAL A 18 22.528 4.347 1.221 1.00 0.00 C ATOM 354 CG2 VAL A 18 20.294 3.318 0.659 1.00 0.00 C ATOM 0 H VAL A 18 23.819 4.463 -1.083 1.00 0.00 H new ATOM 0 HA VAL A 18 21.030 3.755 -1.812 1.00 0.00 H new ATOM 0 HB VAL A 18 22.205 2.597 0.043 1.00 0.00 H new ATOM 0 HG11 VAL A 18 22.507 3.813 2.171 1.00 0.00 H new ATOM 0 HG12 VAL A 18 23.560 4.449 0.884 1.00 0.00 H new ATOM 0 HG13 VAL A 18 22.090 5.336 1.352 1.00 0.00 H new ATOM 0 HG21 VAL A 18 20.317 2.804 1.620 1.00 0.00 H new ATOM 0 HG22 VAL A 18 19.777 4.271 0.770 1.00 0.00 H new ATOM 0 HG23 VAL A 18 19.767 2.702 -0.070 1.00 0.00 H new ATOM 364 N PHE A 19 22.074 6.557 -0.433 1.00 0.00 N ATOM 365 CA PHE A 19 21.748 7.964 -0.267 1.00 0.00 C ATOM 366 C PHE A 19 21.457 8.623 -1.616 1.00 0.00 C ATOM 367 O PHE A 19 20.845 9.689 -1.672 1.00 0.00 O ATOM 368 CB PHE A 19 22.971 8.635 0.362 1.00 0.00 C ATOM 369 CG PHE A 19 23.553 7.874 1.555 1.00 0.00 C ATOM 370 CD1 PHE A 19 22.753 7.531 2.600 1.00 0.00 C ATOM 371 CD2 PHE A 19 24.872 7.540 1.571 1.00 0.00 C ATOM 372 CE1 PHE A 19 23.295 6.825 3.706 1.00 0.00 C ATOM 373 CE2 PHE A 19 25.413 6.833 2.677 1.00 0.00 C ATOM 374 CZ PHE A 19 24.613 6.491 3.721 1.00 0.00 C ATOM 0 H PHE A 19 22.963 6.273 -0.021 1.00 0.00 H new ATOM 0 HA PHE A 19 20.860 8.069 0.357 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.744 8.744 -0.399 1.00 0.00 H new ATOM 0 HB3 PHE A 19 22.696 9.640 0.684 1.00 0.00 H new ATOM 0 HD1 PHE A 19 21.706 7.796 2.588 1.00 0.00 H new ATOM 0 HD2 PHE A 19 25.508 7.813 0.742 1.00 0.00 H new ATOM 0 HE1 PHE A 19 22.660 6.553 4.536 1.00 0.00 H new ATOM 0 HE2 PHE A 19 26.460 6.567 2.689 1.00 0.00 H new ATOM 0 HZ PHE A 19 25.024 5.954 4.563 1.00 0.00 H new ATOM 384 N ASN A 20 21.909 7.962 -2.672 1.00 0.00 N ATOM 385 CA ASN A 20 21.705 8.470 -4.017 1.00 0.00 C ATOM 386 C ASN A 20 20.204 8.540 -4.309 1.00 0.00 C ATOM 387 O ASN A 20 19.660 9.623 -4.523 1.00 0.00 O ATOM 388 CB ASN A 20 22.346 7.549 -5.058 1.00 0.00 C ATOM 389 CG ASN A 20 22.631 8.304 -6.357 1.00 0.00 C ATOM 390 OD1 ASN A 20 22.255 9.451 -6.534 1.00 0.00 O ATOM 391 ND2 ASN A 20 23.315 7.599 -7.253 1.00 0.00 N ATOM 0 H ASN A 20 22.416 7.078 -2.622 1.00 0.00 H new ATOM 0 HA ASN A 20 22.164 9.457 -4.077 1.00 0.00 H new ATOM 0 HB2 ASN A 20 23.274 7.137 -4.662 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.684 6.707 -5.260 1.00 0.00 H new ATOM 0 HD21 ASN A 20 23.556 8.014 -8.153 1.00 0.00 H new ATOM 0 HD22 ASN A 20 23.599 6.643 -7.040 1.00 0.00 H new ATOM 398 N ASP A 21 19.579 7.372 -4.309 1.00 0.00 N ATOM 399 CA ASP A 21 18.152 7.288 -4.571 1.00 0.00 C ATOM 400 C ASP A 21 17.386 7.476 -3.262 1.00 0.00 C ATOM 401 O ASP A 21 16.367 8.165 -3.227 1.00 0.00 O ATOM 402 CB ASP A 21 17.778 5.920 -5.146 1.00 0.00 C ATOM 403 CG ASP A 21 17.135 5.956 -6.534 1.00 0.00 C ATOM 404 OD1 ASP A 21 16.914 7.032 -7.108 1.00 0.00 O ATOM 405 OD2 ASP A 21 16.855 4.801 -7.035 1.00 0.00 O ATOM 0 H ASP A 21 20.034 6.476 -4.132 1.00 0.00 H new ATOM 0 HA ASP A 21 17.895 8.065 -5.291 1.00 0.00 H new ATOM 0 HB2 ASP A 21 18.677 5.305 -5.194 1.00 0.00 H new ATOM 0 HB3 ASP A 21 17.092 5.428 -4.457 1.00 0.00 H new ATOM 411 N ALA A 22 17.904 6.852 -2.214 1.00 0.00 N ATOM 412 CA ALA A 22 17.280 6.942 -0.905 1.00 0.00 C ATOM 413 C ALA A 22 16.873 8.392 -0.638 1.00 0.00 C ATOM 414 O ALA A 22 15.943 8.647 0.126 1.00 0.00 O ATOM 415 CB ALA A 22 18.242 6.402 0.156 1.00 0.00 C ATOM 0 H ALA A 22 18.749 6.282 -2.245 1.00 0.00 H new ATOM 0 HA ALA A 22 16.376 6.334 -0.867 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.775 6.469 1.139 1.00 0.00 H new ATOM 0 HB2 ALA A 22 18.478 5.361 -0.063 1.00 0.00 H new ATOM 0 HB3 ALA A 22 19.159 6.991 0.149 1.00 0.00 H new ATOM 421 N ARG A 23 17.588 9.302 -1.281 1.00 0.00 N ATOM 422 CA ARG A 23 17.311 10.720 -1.123 1.00 0.00 C ATOM 423 C ARG A 23 16.272 11.176 -2.149 1.00 0.00 C ATOM 424 O ARG A 23 16.508 12.122 -2.898 1.00 0.00 O ATOM 425 CB ARG A 23 18.584 11.552 -1.292 1.00 0.00 C ATOM 426 CG ARG A 23 18.386 12.973 -0.760 1.00 0.00 C ATOM 427 CD ARG A 23 19.557 13.393 0.130 1.00 0.00 C ATOM 428 NE ARG A 23 19.380 14.793 0.573 1.00 0.00 N ATOM 429 CZ ARG A 23 18.686 15.157 1.673 1.00 0.00 C ATOM 430 NH1 ARG A 23 18.098 14.223 2.452 1.00 0.00 N ATOM 431 NH2 ARG A 23 18.591 16.438 1.975 1.00 0.00 N ATOM 0 H ARG A 23 18.359 9.086 -1.913 1.00 0.00 H new ATOM 0 HA ARG A 23 16.922 10.871 -0.116 1.00 0.00 H new ATOM 0 HB2 ARG A 23 19.408 11.074 -0.763 1.00 0.00 H new ATOM 0 HB3 ARG A 23 18.861 11.590 -2.346 1.00 0.00 H new ATOM 0 HG2 ARG A 23 18.291 13.668 -1.595 1.00 0.00 H new ATOM 0 HG3 ARG A 23 17.456 13.027 -0.193 1.00 0.00 H new ATOM 0 HD2 ARG A 23 19.621 12.734 0.996 1.00 0.00 H new ATOM 0 HD3 ARG A 23 20.494 13.292 -0.417 1.00 0.00 H new ATOM 0 HE ARG A 23 19.809 15.530 0.013 1.00 0.00 H new ATOM 0 HH11 ARG A 23 18.176 13.235 2.211 1.00 0.00 H new ATOM 0 HH12 ARG A 23 17.576 14.506 3.281 1.00 0.00 H new ATOM 0 HH21 ARG A 23 19.038 17.136 1.381 1.00 0.00 H new ATOM 0 HH22 ARG A 23 18.070 16.730 2.802 1.00 0.00 H new ATOM 444 N ASP A 24 15.144 10.482 -2.150 1.00 0.00 N ATOM 445 CA ASP A 24 14.068 10.804 -3.072 1.00 0.00 C ATOM 446 C ASP A 24 12.722 10.561 -2.383 1.00 0.00 C ATOM 447 O ASP A 24 12.067 11.504 -1.942 1.00 0.00 O ATOM 448 CB ASP A 24 14.127 9.919 -4.319 1.00 0.00 C ATOM 449 CG ASP A 24 14.988 10.466 -5.459 1.00 0.00 C ATOM 450 OD1 ASP A 24 14.470 10.991 -6.455 1.00 0.00 O ATOM 451 OD2 ASP A 24 16.261 10.334 -5.292 1.00 0.00 O ATOM 0 H ASP A 24 14.951 9.698 -1.527 1.00 0.00 H new ATOM 0 HA ASP A 24 14.177 11.848 -3.366 1.00 0.00 H new ATOM 0 HB2 ASP A 24 14.509 8.939 -4.033 1.00 0.00 H new ATOM 0 HB3 ASP A 24 13.113 9.770 -4.689 1.00 0.00 H new ATOM 457 N ILE A 25 12.351 9.291 -2.313 1.00 0.00 N ATOM 458 CA ILE A 25 11.096 8.912 -1.686 1.00 0.00 C ATOM 459 C ILE A 25 11.271 7.567 -0.976 1.00 0.00 C ATOM 460 O ILE A 25 11.126 7.481 0.242 1.00 0.00 O ATOM 461 CB ILE A 25 9.961 8.922 -2.711 1.00 0.00 C ATOM 462 CG1 ILE A 25 10.043 10.160 -3.608 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.599 8.803 -2.022 1.00 0.00 C ATOM 464 CD1 ILE A 25 9.678 11.425 -2.830 1.00 0.00 C ATOM 0 H ILE A 25 12.897 8.512 -2.680 1.00 0.00 H new ATOM 0 HA ILE A 25 10.815 9.641 -0.926 1.00 0.00 H new ATOM 0 HB ILE A 25 10.074 8.050 -3.355 1.00 0.00 H new ATOM 0 HG12 ILE A 25 11.051 10.255 -4.012 1.00 0.00 H new ATOM 0 HG13 ILE A 25 9.369 10.044 -4.457 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.809 8.813 -2.773 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.555 7.869 -1.461 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.462 9.642 -1.340 1.00 0.00 H new ATOM 0 HD11 ILE A 25 9.744 12.290 -3.490 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.661 11.337 -2.448 1.00 0.00 H new ATOM 0 HD13 ILE A 25 10.369 11.551 -1.996 1.00 0.00 H new ATOM 476 N ILE A 26 11.581 6.552 -1.769 1.00 0.00 N ATOM 477 CA ILE A 26 11.777 5.216 -1.232 1.00 0.00 C ATOM 478 C ILE A 26 12.721 4.436 -2.150 1.00 0.00 C ATOM 479 O ILE A 26 12.450 3.285 -2.489 1.00 0.00 O ATOM 480 CB ILE A 26 10.431 4.527 -1.004 1.00 0.00 C ATOM 481 CG1 ILE A 26 9.729 5.090 0.234 1.00 0.00 C ATOM 482 CG2 ILE A 26 10.598 3.008 -0.927 1.00 0.00 C ATOM 483 CD1 ILE A 26 8.630 6.078 -0.160 1.00 0.00 C ATOM 0 H ILE A 26 11.701 6.628 -2.779 1.00 0.00 H new ATOM 0 HA ILE A 26 12.253 5.265 -0.252 1.00 0.00 H new ATOM 0 HB ILE A 26 9.791 4.737 -1.861 1.00 0.00 H new ATOM 0 HG12 ILE A 26 9.298 4.274 0.815 1.00 0.00 H new ATOM 0 HG13 ILE A 26 10.457 5.587 0.875 1.00 0.00 H new ATOM 0 HG21 ILE A 26 9.626 2.543 -0.764 1.00 0.00 H new ATOM 0 HG22 ILE A 26 11.024 2.641 -1.861 1.00 0.00 H new ATOM 0 HG23 ILE A 26 11.263 2.757 -0.101 1.00 0.00 H new ATOM 0 HD11 ILE A 26 8.147 6.463 0.738 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.068 6.905 -0.719 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.891 5.571 -0.780 1.00 0.00 H new ATOM 495 N GLN A 27 13.807 5.093 -2.526 1.00 0.00 N ATOM 496 CA GLN A 27 14.791 4.475 -3.398 1.00 0.00 C ATOM 497 C GLN A 27 14.145 3.358 -4.220 1.00 0.00 C ATOM 498 O GLN A 27 14.683 2.256 -4.308 1.00 0.00 O ATOM 499 CB GLN A 27 15.981 3.946 -2.594 1.00 0.00 C ATOM 500 CG GLN A 27 16.939 3.156 -3.488 1.00 0.00 C ATOM 501 CD GLN A 27 18.396 3.429 -3.106 1.00 0.00 C ATOM 502 OE1 GLN A 27 18.772 4.530 -2.737 1.00 0.00 O ATOM 503 NE2 GLN A 27 19.191 2.368 -3.214 1.00 0.00 N ATOM 0 H GLN A 27 14.028 6.048 -2.243 1.00 0.00 H new ATOM 0 HA GLN A 27 15.167 5.234 -4.084 1.00 0.00 H new ATOM 0 HB2 GLN A 27 16.512 4.779 -2.133 1.00 0.00 H new ATOM 0 HB3 GLN A 27 15.624 3.309 -1.785 1.00 0.00 H new ATOM 0 HG2 GLN A 27 16.730 2.090 -3.399 1.00 0.00 H new ATOM 0 HG3 GLN A 27 16.776 3.427 -4.531 1.00 0.00 H new ATOM 0 HE21 GLN A 27 18.811 1.476 -3.529 1.00 0.00 H new ATOM 0 HE22 GLN A 27 20.181 2.447 -2.982 1.00 0.00 H new ATOM 512 N ARG A 28 13.000 3.683 -4.803 1.00 0.00 N ATOM 513 CA ARG A 28 12.275 2.721 -5.615 1.00 0.00 C ATOM 514 C ARG A 28 10.946 3.316 -6.083 1.00 0.00 C ATOM 515 O ARG A 28 10.768 3.591 -7.269 1.00 0.00 O ATOM 516 CB ARG A 28 12.001 1.434 -4.833 1.00 0.00 C ATOM 517 CG ARG A 28 10.579 0.930 -5.086 1.00 0.00 C ATOM 518 CD ARG A 28 10.484 -0.580 -4.861 1.00 0.00 C ATOM 519 NE ARG A 28 9.223 -1.100 -5.434 1.00 0.00 N ATOM 520 CZ ARG A 28 9.100 -1.566 -6.695 1.00 0.00 C ATOM 521 NH1 ARG A 28 10.163 -1.582 -7.526 1.00 0.00 N ATOM 522 NH2 ARG A 28 7.923 -2.007 -7.102 1.00 0.00 N ATOM 0 H ARG A 28 12.557 4.599 -4.729 1.00 0.00 H new ATOM 0 HA ARG A 28 12.896 2.483 -6.479 1.00 0.00 H new ATOM 0 HB2 ARG A 28 12.719 0.668 -5.124 1.00 0.00 H new ATOM 0 HB3 ARG A 28 12.142 1.615 -3.767 1.00 0.00 H new ATOM 0 HG2 ARG A 28 9.884 1.444 -4.423 1.00 0.00 H new ATOM 0 HG3 ARG A 28 10.281 1.169 -6.107 1.00 0.00 H new ATOM 0 HD2 ARG A 28 11.336 -1.079 -5.323 1.00 0.00 H new ATOM 0 HD3 ARG A 28 10.526 -0.800 -3.794 1.00 0.00 H new ATOM 0 HE ARG A 28 8.395 -1.107 -4.839 1.00 0.00 H new ATOM 0 HH11 ARG A 28 11.068 -1.240 -7.203 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.061 -1.936 -8.477 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.125 -1.992 -6.467 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.812 -2.363 -8.052 1.00 0.00 H new ATOM 535 N MET A 29 10.047 3.500 -5.128 1.00 0.00 N ATOM 536 CA MET A 29 8.738 4.058 -5.428 1.00 0.00 C ATOM 537 C MET A 29 8.827 5.085 -6.559 1.00 0.00 C ATOM 538 O MET A 29 7.840 5.346 -7.244 1.00 0.00 O ATOM 539 CB MET A 29 8.169 4.727 -4.174 1.00 0.00 C ATOM 540 CG MET A 29 8.829 6.086 -3.931 1.00 0.00 C ATOM 541 SD MET A 29 7.741 7.397 -4.463 1.00 0.00 S ATOM 542 CE MET A 29 6.334 7.079 -3.412 1.00 0.00 C ATOM 0 H MET A 29 10.198 3.273 -4.145 1.00 0.00 H new ATOM 0 HA MET A 29 8.082 3.248 -5.748 1.00 0.00 H new ATOM 0 HB2 MET A 29 7.092 4.856 -4.283 1.00 0.00 H new ATOM 0 HB3 MET A 29 8.327 4.082 -3.310 1.00 0.00 H new ATOM 0 HG2 MET A 29 9.062 6.202 -2.873 1.00 0.00 H new ATOM 0 HG3 MET A 29 9.773 6.143 -4.473 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.871 8.024 -3.129 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.610 6.466 -3.949 1.00 0.00 H new ATOM 0 HE3 MET A 29 6.661 6.552 -2.516 1.00 0.00 H new ATOM 552 N HIS A 30 10.020 5.639 -6.719 1.00 0.00 N ATOM 553 CA HIS A 30 10.250 6.631 -7.756 1.00 0.00 C ATOM 554 C HIS A 30 9.969 6.016 -9.128 1.00 0.00 C ATOM 555 O HIS A 30 9.504 6.702 -10.036 1.00 0.00 O ATOM 556 CB HIS A 30 11.661 7.214 -7.646 1.00 0.00 C ATOM 557 CG HIS A 30 12.187 7.287 -6.233 1.00 0.00 C ATOM 558 ND1 HIS A 30 13.348 6.651 -5.831 1.00 0.00 N ATOM 559 CD2 HIS A 30 11.699 7.928 -5.131 1.00 0.00 C ATOM 560 CE1 HIS A 30 13.540 6.904 -4.544 1.00 0.00 C ATOM 561 NE2 HIS A 30 12.517 7.694 -4.113 1.00 0.00 N ATOM 0 H HIS A 30 10.837 5.420 -6.149 1.00 0.00 H new ATOM 0 HA HIS A 30 9.562 7.466 -7.624 1.00 0.00 H new ATOM 0 HB2 HIS A 30 12.341 6.608 -8.245 1.00 0.00 H new ATOM 0 HB3 HIS A 30 11.664 8.216 -8.076 1.00 0.00 H new ATOM 0 HD1 HIS A 30 13.953 6.084 -6.424 1.00 0.00 H new ATOM 0 HD2 HIS A 30 10.799 8.525 -5.094 1.00 0.00 H new ATOM 0 HE1 HIS A 30 14.363 6.547 -3.943 1.00 0.00 H new ATOM 569 N LEU A 31 10.260 4.728 -9.234 1.00 0.00 N ATOM 570 CA LEU A 31 10.044 4.012 -10.479 1.00 0.00 C ATOM 571 C LEU A 31 8.583 4.166 -10.904 1.00 0.00 C ATOM 572 O LEU A 31 7.879 5.049 -10.414 1.00 0.00 O ATOM 573 CB LEU A 31 10.495 2.556 -10.346 1.00 0.00 C ATOM 574 CG LEU A 31 9.423 1.560 -9.898 1.00 0.00 C ATOM 575 CD1 LEU A 31 9.355 0.365 -10.850 1.00 0.00 C ATOM 576 CD2 LEU A 31 9.648 1.127 -8.448 1.00 0.00 C ATOM 0 H LEU A 31 10.644 4.162 -8.477 1.00 0.00 H new ATOM 0 HA LEU A 31 10.655 4.439 -11.274 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.887 2.229 -11.309 1.00 0.00 H new ATOM 0 HB3 LEU A 31 11.320 2.515 -9.635 1.00 0.00 H new ATOM 0 HG LEU A 31 8.455 2.059 -9.937 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.586 -0.328 -10.510 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.112 0.713 -11.854 1.00 0.00 H new ATOM 0 HD13 LEU A 31 10.319 -0.143 -10.866 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.872 0.419 -8.155 1.00 0.00 H new ATOM 0 HD22 LEU A 31 10.625 0.652 -8.357 1.00 0.00 H new ATOM 0 HD23 LEU A 31 9.607 2.000 -7.797 1.00 0.00 H new ATOM 588 N ARG A 32 8.168 3.294 -11.812 1.00 0.00 N ATOM 589 CA ARG A 32 6.802 3.323 -12.308 1.00 0.00 C ATOM 590 C ARG A 32 6.625 2.300 -13.432 1.00 0.00 C ATOM 591 O ARG A 32 5.750 2.453 -14.283 1.00 0.00 O ATOM 592 CB ARG A 32 6.435 4.713 -12.832 1.00 0.00 C ATOM 593 CG ARG A 32 5.025 5.109 -12.392 1.00 0.00 C ATOM 594 CD ARG A 32 3.989 4.702 -13.442 1.00 0.00 C ATOM 595 NE ARG A 32 3.225 5.890 -13.886 1.00 0.00 N ATOM 596 CZ ARG A 32 2.095 6.329 -13.290 1.00 0.00 C ATOM 597 NH1 ARG A 32 1.589 5.682 -12.219 1.00 0.00 N ATOM 598 NH2 ARG A 32 1.495 7.402 -13.771 1.00 0.00 N ATOM 0 H ARG A 32 8.753 2.563 -12.217 1.00 0.00 H new ATOM 0 HA ARG A 32 6.142 3.075 -11.477 1.00 0.00 H new ATOM 0 HB2 ARG A 32 7.154 5.446 -12.465 1.00 0.00 H new ATOM 0 HB3 ARG A 32 6.497 4.724 -13.920 1.00 0.00 H new ATOM 0 HG2 ARG A 32 4.790 4.633 -11.440 1.00 0.00 H new ATOM 0 HG3 ARG A 32 4.980 6.186 -12.229 1.00 0.00 H new ATOM 0 HD2 ARG A 32 4.486 4.239 -14.295 1.00 0.00 H new ATOM 0 HD3 ARG A 32 3.310 3.957 -13.026 1.00 0.00 H new ATOM 0 HE ARG A 32 3.574 6.409 -14.692 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.060 4.855 -11.853 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.735 6.020 -11.775 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.886 7.885 -14.580 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.641 7.748 -13.334 1.00 0.00 H new ATOM 611 N GLN A 33 7.468 1.279 -13.398 1.00 0.00 N ATOM 612 CA GLN A 33 7.416 0.231 -14.403 1.00 0.00 C ATOM 613 C GLN A 33 6.173 -0.638 -14.199 1.00 0.00 C ATOM 614 O GLN A 33 5.865 -1.491 -15.028 1.00 0.00 O ATOM 615 CB GLN A 33 8.688 -0.618 -14.378 1.00 0.00 C ATOM 616 CG GLN A 33 9.806 0.046 -15.185 1.00 0.00 C ATOM 617 CD GLN A 33 10.577 1.054 -14.329 1.00 0.00 C ATOM 618 OE1 GLN A 33 11.769 0.931 -14.103 1.00 0.00 O ATOM 619 NE2 GLN A 33 9.830 2.053 -13.869 1.00 0.00 N ATOM 0 H GLN A 33 8.191 1.155 -12.690 1.00 0.00 H new ATOM 0 HA GLN A 33 7.352 0.700 -15.385 1.00 0.00 H new ATOM 0 HB2 GLN A 33 9.014 -0.761 -13.348 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.478 -1.607 -14.786 1.00 0.00 H new ATOM 0 HG2 GLN A 33 10.490 -0.715 -15.561 1.00 0.00 H new ATOM 0 HG3 GLN A 33 9.382 0.550 -16.053 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.837 2.094 -14.097 1.00 0.00 H new ATOM 0 HE22 GLN A 33 10.250 2.778 -13.288 1.00 0.00 H new ATOM 628 N TYR A 34 5.493 -0.391 -13.089 1.00 0.00 N ATOM 629 CA TYR A 34 4.291 -1.140 -12.765 1.00 0.00 C ATOM 630 C TYR A 34 3.173 -0.844 -13.768 1.00 0.00 C ATOM 631 O TYR A 34 2.273 -1.659 -13.957 1.00 0.00 O ATOM 632 CB TYR A 34 3.856 -0.661 -11.378 1.00 0.00 C ATOM 633 CG TYR A 34 4.433 -1.485 -10.226 1.00 0.00 C ATOM 634 CD1 TYR A 34 4.500 -2.860 -10.326 1.00 0.00 C ATOM 635 CD2 TYR A 34 4.888 -0.853 -9.086 1.00 0.00 C ATOM 636 CE1 TYR A 34 5.043 -3.636 -9.242 1.00 0.00 C ATOM 637 CE2 TYR A 34 5.431 -1.629 -8.002 1.00 0.00 C ATOM 638 CZ TYR A 34 5.482 -2.982 -8.133 1.00 0.00 C ATOM 639 OH TYR A 34 5.995 -3.714 -7.108 1.00 0.00 O ATOM 0 H TYR A 34 5.752 0.318 -12.403 1.00 0.00 H new ATOM 0 HA TYR A 34 4.487 -2.212 -12.794 1.00 0.00 H new ATOM 0 HB2 TYR A 34 4.157 0.379 -11.253 1.00 0.00 H new ATOM 0 HB3 TYR A 34 2.768 -0.687 -11.321 1.00 0.00 H new ATOM 0 HD1 TYR A 34 4.145 -3.354 -11.218 1.00 0.00 H new ATOM 0 HD2 TYR A 34 4.837 0.223 -9.008 1.00 0.00 H new ATOM 0 HE1 TYR A 34 5.101 -4.712 -9.308 1.00 0.00 H new ATOM 0 HE2 TYR A 34 5.790 -1.148 -7.104 1.00 0.00 H new ATOM 0 HH TYR A 34 6.409 -4.528 -7.463 1.00 0.00 H new ATOM 649 N GLU A 35 3.269 0.326 -14.383 1.00 0.00 N ATOM 650 CA GLU A 35 2.277 0.740 -15.361 1.00 0.00 C ATOM 651 C GLU A 35 2.421 -0.082 -16.643 1.00 0.00 C ATOM 652 O GLU A 35 3.486 -0.635 -16.915 1.00 0.00 O ATOM 653 CB GLU A 35 2.389 2.238 -15.654 1.00 0.00 C ATOM 654 CG GLU A 35 1.079 2.959 -15.327 1.00 0.00 C ATOM 655 CD GLU A 35 0.594 2.604 -13.920 1.00 0.00 C ATOM 656 OE1 GLU A 35 1.255 2.953 -12.930 1.00 0.00 O ATOM 657 OE2 GLU A 35 -0.512 1.941 -13.876 1.00 0.00 O ATOM 0 H GLU A 35 4.018 1.000 -14.223 1.00 0.00 H new ATOM 0 HA GLU A 35 1.286 0.557 -14.945 1.00 0.00 H new ATOM 0 HB2 GLU A 35 3.201 2.667 -15.067 1.00 0.00 H new ATOM 0 HB3 GLU A 35 2.640 2.389 -16.704 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.224 4.037 -15.405 1.00 0.00 H new ATOM 0 HG3 GLU A 35 0.317 2.686 -16.058 1.00 0.00 H new ATOM 665 N LEU A 36 1.334 -0.137 -17.398 1.00 0.00 N ATOM 666 CA LEU A 36 1.325 -0.883 -18.645 1.00 0.00 C ATOM 667 C LEU A 36 1.058 -2.359 -18.351 1.00 0.00 C ATOM 668 O LEU A 36 0.345 -3.027 -19.099 1.00 0.00 O ATOM 669 CB LEU A 36 2.619 -0.636 -19.425 1.00 0.00 C ATOM 670 CG LEU A 36 3.727 -1.673 -19.232 1.00 0.00 C ATOM 671 CD1 LEU A 36 3.794 -2.634 -20.421 1.00 0.00 C ATOM 672 CD2 LEU A 36 5.073 -0.996 -18.966 1.00 0.00 C ATOM 0 H LEU A 36 0.453 0.323 -17.170 1.00 0.00 H new ATOM 0 HA LEU A 36 0.518 -0.536 -19.290 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.376 -0.586 -20.486 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.010 0.341 -19.141 1.00 0.00 H new ATOM 0 HG LEU A 36 3.486 -2.268 -18.351 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.590 -3.360 -20.257 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.842 -3.155 -20.522 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.998 -2.072 -21.332 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.843 -1.756 -18.833 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.334 -0.360 -19.812 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.003 -0.389 -18.064 1.00 0.00 H new ATOM 684 N LEU A 37 1.643 -2.828 -17.258 1.00 0.00 N ATOM 685 CA LEU A 37 1.476 -4.214 -16.854 1.00 0.00 C ATOM 686 C LEU A 37 -0.014 -4.558 -16.831 1.00 0.00 C ATOM 687 O LEU A 37 -0.576 -4.970 -17.844 1.00 0.00 O ATOM 688 CB LEU A 37 2.189 -4.474 -15.526 1.00 0.00 C ATOM 689 CG LEU A 37 3.412 -5.391 -15.589 1.00 0.00 C ATOM 690 CD1 LEU A 37 3.973 -5.653 -14.190 1.00 0.00 C ATOM 691 CD2 LEU A 37 3.086 -6.690 -16.329 1.00 0.00 C ATOM 0 H LEU A 37 2.234 -2.272 -16.639 1.00 0.00 H new ATOM 0 HA LEU A 37 1.946 -4.881 -17.577 1.00 0.00 H new ATOM 0 HB2 LEU A 37 2.499 -3.516 -15.109 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.471 -4.907 -14.830 1.00 0.00 H new ATOM 0 HG LEU A 37 4.191 -4.883 -16.158 1.00 0.00 H new ATOM 0 HD11 LEU A 37 4.842 -6.307 -14.263 1.00 0.00 H new ATOM 0 HD12 LEU A 37 4.268 -4.708 -13.733 1.00 0.00 H new ATOM 0 HD13 LEU A 37 3.210 -6.130 -13.575 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.972 -7.324 -16.360 1.00 0.00 H new ATOM 0 HD22 LEU A 37 2.284 -7.213 -15.809 1.00 0.00 H new ATOM 0 HD23 LEU A 37 2.770 -6.460 -17.346 1.00 0.00 H new