USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=2 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= -0.0607 K(o=-0.061,f=-1.7!) USER MOD Single : A 27 GLN : amide:sc= -0.0229 K(o=-0.023,f=-2.9!) USER MOD Single : A 29 MET CE :methyl 171:sc= 0 (180deg=-0.151) USER MOD Single : A 30 HIS : no HD1:sc= -14.4! C(o=-14!,f=-20!) USER MOD Single : A 33 GLN : amide:sc= -12.7! C(o=-13!,f=-13!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 325 N ARG A 17 22.542 2.897 -5.471 1.00 0.00 N ATOM 326 CA ARG A 17 21.632 3.410 -4.461 1.00 0.00 C ATOM 327 C ARG A 17 22.353 4.412 -3.558 1.00 0.00 C ATOM 328 O ARG A 17 21.717 5.105 -2.764 1.00 0.00 O ATOM 329 CB ARG A 17 21.067 2.275 -3.604 1.00 0.00 C ATOM 330 CG ARG A 17 20.359 1.232 -4.472 1.00 0.00 C ATOM 331 CD ARG A 17 18.850 1.240 -4.218 1.00 0.00 C ATOM 332 NE ARG A 17 18.144 0.591 -5.345 1.00 0.00 N ATOM 333 CZ ARG A 17 16.837 0.251 -5.324 1.00 0.00 C ATOM 334 NH1 ARG A 17 16.084 0.494 -4.231 1.00 0.00 N ATOM 335 NH2 ARG A 17 16.309 -0.324 -6.388 1.00 0.00 N ATOM 0 HA ARG A 17 20.809 3.907 -4.975 1.00 0.00 H new ATOM 0 HB2 ARG A 17 21.874 1.801 -3.045 1.00 0.00 H new ATOM 0 HB3 ARG A 17 20.367 2.680 -2.873 1.00 0.00 H new ATOM 0 HG2 ARG A 17 20.555 1.436 -5.525 1.00 0.00 H new ATOM 0 HG3 ARG A 17 20.762 0.242 -4.259 1.00 0.00 H new ATOM 0 HD2 ARG A 17 18.627 0.717 -3.288 1.00 0.00 H new ATOM 0 HD3 ARG A 17 18.498 2.265 -4.099 1.00 0.00 H new ATOM 0 HE ARG A 17 18.678 0.388 -6.190 1.00 0.00 H new ATOM 0 HH11 ARG A 17 16.501 0.938 -3.413 1.00 0.00 H new ATOM 0 HH12 ARG A 17 15.098 0.234 -4.223 1.00 0.00 H new ATOM 0 HH21 ARG A 17 16.886 -0.505 -7.209 1.00 0.00 H new ATOM 0 HH22 ARG A 17 15.324 -0.587 -6.389 1.00 0.00 H new ATOM 348 N VAL A 18 23.667 4.458 -3.708 1.00 0.00 N ATOM 349 CA VAL A 18 24.481 5.364 -2.915 1.00 0.00 C ATOM 350 C VAL A 18 23.704 6.661 -2.675 1.00 0.00 C ATOM 351 O VAL A 18 23.737 7.570 -3.503 1.00 0.00 O ATOM 352 CB VAL A 18 25.830 5.593 -3.601 1.00 0.00 C ATOM 353 CG1 VAL A 18 25.654 6.354 -4.917 1.00 0.00 C ATOM 354 CG2 VAL A 18 26.799 6.324 -2.671 1.00 0.00 C ATOM 0 H VAL A 18 24.190 3.882 -4.368 1.00 0.00 H new ATOM 0 HA VAL A 18 24.698 4.929 -1.940 1.00 0.00 H new ATOM 0 HB VAL A 18 26.258 4.618 -3.833 1.00 0.00 H new ATOM 0 HG11 VAL A 18 26.628 6.503 -5.384 1.00 0.00 H new ATOM 0 HG12 VAL A 18 25.015 5.779 -5.587 1.00 0.00 H new ATOM 0 HG13 VAL A 18 25.194 7.322 -4.719 1.00 0.00 H new ATOM 0 HG21 VAL A 18 27.750 6.475 -3.182 1.00 0.00 H new ATOM 0 HG22 VAL A 18 26.379 7.291 -2.395 1.00 0.00 H new ATOM 0 HG23 VAL A 18 26.960 5.728 -1.773 1.00 0.00 H new ATOM 364 N PHE A 19 23.025 6.705 -1.538 1.00 0.00 N ATOM 365 CA PHE A 19 22.242 7.875 -1.179 1.00 0.00 C ATOM 366 C PHE A 19 21.638 8.533 -2.422 1.00 0.00 C ATOM 367 O PHE A 19 21.387 9.737 -2.430 1.00 0.00 O ATOM 368 CB PHE A 19 23.197 8.862 -0.506 1.00 0.00 C ATOM 369 CG PHE A 19 24.015 8.257 0.636 1.00 0.00 C ATOM 370 CD1 PHE A 19 23.422 7.988 1.830 1.00 0.00 C ATOM 371 CD2 PHE A 19 25.337 7.988 0.457 1.00 0.00 C ATOM 372 CE1 PHE A 19 24.182 7.425 2.889 1.00 0.00 C ATOM 373 CE2 PHE A 19 26.097 7.426 1.516 1.00 0.00 C ATOM 374 CZ PHE A 19 25.504 7.156 2.711 1.00 0.00 C ATOM 0 H PHE A 19 23.001 5.949 -0.853 1.00 0.00 H new ATOM 0 HA PHE A 19 21.423 7.587 -0.520 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.880 9.260 -1.257 1.00 0.00 H new ATOM 0 HB3 PHE A 19 22.621 9.703 -0.121 1.00 0.00 H new ATOM 0 HD1 PHE A 19 22.373 8.203 1.973 1.00 0.00 H new ATOM 0 HD2 PHE A 19 25.808 8.202 -0.491 1.00 0.00 H new ATOM 0 HE1 PHE A 19 23.710 7.210 3.837 1.00 0.00 H new ATOM 0 HE2 PHE A 19 27.146 7.213 1.373 1.00 0.00 H new ATOM 0 HZ PHE A 19 26.082 6.729 3.517 1.00 0.00 H new ATOM 384 N ASN A 20 21.424 7.715 -3.441 1.00 0.00 N ATOM 385 CA ASN A 20 20.855 8.202 -4.685 1.00 0.00 C ATOM 386 C ASN A 20 19.362 7.867 -4.724 1.00 0.00 C ATOM 387 O ASN A 20 18.527 8.752 -4.901 1.00 0.00 O ATOM 388 CB ASN A 20 21.520 7.540 -5.893 1.00 0.00 C ATOM 389 CG ASN A 20 21.510 8.473 -7.105 1.00 0.00 C ATOM 390 OD1 ASN A 20 20.952 9.558 -7.082 1.00 0.00 O ATOM 391 ND2 ASN A 20 22.157 7.992 -8.164 1.00 0.00 N ATOM 0 H ASN A 20 21.635 6.717 -3.430 1.00 0.00 H new ATOM 0 HA ASN A 20 21.017 9.279 -4.730 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.547 7.271 -5.645 1.00 0.00 H new ATOM 0 HB3 ASN A 20 20.999 6.615 -6.138 1.00 0.00 H new ATOM 0 HD21 ASN A 20 22.207 8.540 -9.023 1.00 0.00 H new ATOM 0 HD22 ASN A 20 22.603 7.076 -8.116 1.00 0.00 H new ATOM 398 N ASP A 21 19.073 6.584 -4.558 1.00 0.00 N ATOM 399 CA ASP A 21 17.696 6.120 -4.572 1.00 0.00 C ATOM 400 C ASP A 21 16.915 6.817 -3.455 1.00 0.00 C ATOM 401 O ASP A 21 15.751 7.171 -3.635 1.00 0.00 O ATOM 402 CB ASP A 21 17.621 4.612 -4.330 1.00 0.00 C ATOM 403 CG ASP A 21 17.358 3.769 -5.580 1.00 0.00 C ATOM 404 OD1 ASP A 21 16.358 3.039 -5.659 1.00 0.00 O ATOM 405 OD2 ASP A 21 18.242 3.884 -6.512 1.00 0.00 O ATOM 0 H ASP A 21 19.769 5.852 -4.413 1.00 0.00 H new ATOM 0 HA ASP A 21 17.273 6.350 -5.550 1.00 0.00 H new ATOM 0 HB2 ASP A 21 18.558 4.284 -3.880 1.00 0.00 H new ATOM 0 HB3 ASP A 21 16.832 4.414 -3.604 1.00 0.00 H new ATOM 411 N ALA A 22 17.588 6.994 -2.329 1.00 0.00 N ATOM 412 CA ALA A 22 16.973 7.643 -1.184 1.00 0.00 C ATOM 413 C ALA A 22 16.581 9.073 -1.562 1.00 0.00 C ATOM 414 O ALA A 22 15.744 9.686 -0.901 1.00 0.00 O ATOM 415 CB ALA A 22 17.933 7.598 0.007 1.00 0.00 C ATOM 0 H ALA A 22 18.554 6.699 -2.184 1.00 0.00 H new ATOM 0 HA ALA A 22 16.064 7.118 -0.890 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.471 8.085 0.866 1.00 0.00 H new ATOM 0 HB2 ALA A 22 18.156 6.560 0.255 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.857 8.116 -0.250 1.00 0.00 H new ATOM 421 N ARG A 23 17.204 9.561 -2.624 1.00 0.00 N ATOM 422 CA ARG A 23 16.931 10.908 -3.098 1.00 0.00 C ATOM 423 C ARG A 23 15.835 10.882 -4.166 1.00 0.00 C ATOM 424 O ARG A 23 16.022 11.400 -5.266 1.00 0.00 O ATOM 425 CB ARG A 23 18.189 11.551 -3.685 1.00 0.00 C ATOM 426 CG ARG A 23 18.952 12.337 -2.617 1.00 0.00 C ATOM 427 CD ARG A 23 20.412 12.542 -3.025 1.00 0.00 C ATOM 428 NE ARG A 23 21.245 12.782 -1.825 1.00 0.00 N ATOM 429 CZ ARG A 23 22.565 13.057 -1.863 1.00 0.00 C ATOM 430 NH1 ARG A 23 23.217 13.128 -3.044 1.00 0.00 N ATOM 431 NH2 ARG A 23 23.211 13.254 -0.729 1.00 0.00 N ATOM 0 H ARG A 23 17.897 9.049 -3.170 1.00 0.00 H new ATOM 0 HA ARG A 23 16.599 11.499 -2.245 1.00 0.00 H new ATOM 0 HB2 ARG A 23 18.834 10.779 -4.104 1.00 0.00 H new ATOM 0 HB3 ARG A 23 17.914 12.216 -4.504 1.00 0.00 H new ATOM 0 HG2 ARG A 23 18.475 13.305 -2.462 1.00 0.00 H new ATOM 0 HG3 ARG A 23 18.908 11.804 -1.667 1.00 0.00 H new ATOM 0 HD2 ARG A 23 20.775 11.665 -3.560 1.00 0.00 H new ATOM 0 HD3 ARG A 23 20.492 13.388 -3.708 1.00 0.00 H new ATOM 0 HE ARG A 23 20.792 12.737 -0.912 1.00 0.00 H new ATOM 0 HH11 ARG A 23 22.711 12.973 -3.916 1.00 0.00 H new ATOM 0 HH12 ARG A 23 24.215 13.337 -3.064 1.00 0.00 H new ATOM 0 HH21 ARG A 23 22.712 13.197 0.159 1.00 0.00 H new ATOM 0 HH22 ARG A 23 24.209 13.463 -0.740 1.00 0.00 H new ATOM 444 N ASP A 24 14.715 10.273 -3.804 1.00 0.00 N ATOM 445 CA ASP A 24 13.589 10.173 -4.716 1.00 0.00 C ATOM 446 C ASP A 24 12.292 10.450 -3.952 1.00 0.00 C ATOM 447 O ASP A 24 11.703 11.521 -4.088 1.00 0.00 O ATOM 448 CB ASP A 24 13.491 8.771 -5.320 1.00 0.00 C ATOM 449 CG ASP A 24 14.225 8.587 -6.649 1.00 0.00 C ATOM 450 OD1 ASP A 24 15.081 7.700 -6.789 1.00 0.00 O ATOM 451 OD2 ASP A 24 13.882 9.412 -7.580 1.00 0.00 O ATOM 0 H ASP A 24 14.564 9.844 -2.891 1.00 0.00 H new ATOM 0 HA ASP A 24 13.738 10.900 -5.514 1.00 0.00 H new ATOM 0 HB2 ASP A 24 13.887 8.054 -4.601 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.439 8.528 -5.467 1.00 0.00 H new ATOM 457 N ILE A 25 11.886 9.465 -3.164 1.00 0.00 N ATOM 458 CA ILE A 25 10.671 9.589 -2.378 1.00 0.00 C ATOM 459 C ILE A 25 10.807 8.757 -1.101 1.00 0.00 C ATOM 460 O ILE A 25 10.804 9.301 0.002 1.00 0.00 O ATOM 461 CB ILE A 25 9.447 9.225 -3.222 1.00 0.00 C ATOM 462 CG1 ILE A 25 8.911 10.449 -3.967 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.369 8.557 -2.366 1.00 0.00 C ATOM 464 CD1 ILE A 25 9.220 10.360 -5.462 1.00 0.00 C ATOM 0 H ILE A 25 12.377 8.578 -3.053 1.00 0.00 H new ATOM 0 HA ILE A 25 10.521 10.624 -2.070 1.00 0.00 H new ATOM 0 HB ILE A 25 9.755 8.499 -3.975 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.834 10.526 -3.819 1.00 0.00 H new ATOM 0 HG13 ILE A 25 9.356 11.354 -3.553 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.511 8.309 -2.990 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.770 7.646 -1.922 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.057 9.240 -1.575 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.828 11.242 -5.968 1.00 0.00 H new ATOM 0 HD12 ILE A 25 10.299 10.307 -5.608 1.00 0.00 H new ATOM 0 HD13 ILE A 25 8.754 9.467 -5.877 1.00 0.00 H new ATOM 476 N ILE A 26 10.923 7.451 -1.293 1.00 0.00 N ATOM 477 CA ILE A 26 11.060 6.539 -0.172 1.00 0.00 C ATOM 478 C ILE A 26 11.886 5.326 -0.604 1.00 0.00 C ATOM 479 O ILE A 26 11.571 4.194 -0.239 1.00 0.00 O ATOM 480 CB ILE A 26 9.685 6.177 0.396 1.00 0.00 C ATOM 481 CG1 ILE A 26 8.914 7.432 0.807 1.00 0.00 C ATOM 482 CG2 ILE A 26 9.814 5.179 1.549 1.00 0.00 C ATOM 483 CD1 ILE A 26 9.653 8.193 1.910 1.00 0.00 C ATOM 0 H ILE A 26 10.925 7.003 -2.209 1.00 0.00 H new ATOM 0 HA ILE A 26 11.600 7.018 0.644 1.00 0.00 H new ATOM 0 HB ILE A 26 9.108 5.689 -0.389 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.779 8.080 -0.059 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.919 7.154 1.156 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.823 4.938 1.935 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.295 4.269 1.190 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.416 5.618 2.345 1.00 0.00 H new ATOM 0 HD11 ILE A 26 9.083 9.081 2.184 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.765 7.550 2.783 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.638 8.490 1.550 1.00 0.00 H new ATOM 495 N GLN A 27 12.926 5.604 -1.376 1.00 0.00 N ATOM 496 CA GLN A 27 13.800 4.549 -1.862 1.00 0.00 C ATOM 497 C GLN A 27 12.984 3.303 -2.213 1.00 0.00 C ATOM 498 O GLN A 27 13.413 2.181 -1.951 1.00 0.00 O ATOM 499 CB GLN A 27 14.887 4.221 -0.837 1.00 0.00 C ATOM 500 CG GLN A 27 15.624 2.935 -1.212 1.00 0.00 C ATOM 501 CD GLN A 27 17.114 3.037 -0.875 1.00 0.00 C ATOM 502 OE1 GLN A 27 17.979 2.911 -1.725 1.00 0.00 O ATOM 503 NE2 GLN A 27 17.362 3.274 0.410 1.00 0.00 N ATOM 0 H GLN A 27 13.183 6.544 -1.677 1.00 0.00 H new ATOM 0 HA GLN A 27 14.295 4.903 -2.767 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.596 5.047 -0.777 1.00 0.00 H new ATOM 0 HB3 GLN A 27 14.439 4.113 0.151 1.00 0.00 H new ATOM 0 HG2 GLN A 27 15.184 2.091 -0.680 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.501 2.739 -2.277 1.00 0.00 H new ATOM 0 HE21 GLN A 27 16.590 3.369 1.069 1.00 0.00 H new ATOM 0 HE22 GLN A 27 18.325 3.361 0.736 1.00 0.00 H new ATOM 512 N ARG A 28 11.820 3.542 -2.799 1.00 0.00 N ATOM 513 CA ARG A 28 10.940 2.453 -3.188 1.00 0.00 C ATOM 514 C ARG A 28 9.770 2.987 -4.018 1.00 0.00 C ATOM 515 O ARG A 28 9.845 3.034 -5.245 1.00 0.00 O ATOM 516 CB ARG A 28 10.393 1.722 -1.960 1.00 0.00 C ATOM 517 CG ARG A 28 9.048 1.063 -2.269 1.00 0.00 C ATOM 518 CD ARG A 28 8.949 -0.316 -1.614 1.00 0.00 C ATOM 519 NE ARG A 28 7.613 -0.902 -1.867 1.00 0.00 N ATOM 520 CZ ARG A 28 7.283 -1.577 -2.988 1.00 0.00 C ATOM 521 NH1 ARG A 28 8.191 -1.757 -3.971 1.00 0.00 N ATOM 522 NH2 ARG A 28 6.060 -2.059 -3.109 1.00 0.00 N ATOM 0 H ARG A 28 11.466 4.474 -3.014 1.00 0.00 H new ATOM 0 HA ARG A 28 11.523 1.752 -3.785 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.107 0.965 -1.635 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.277 2.425 -1.135 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.237 1.698 -1.912 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.926 0.967 -3.348 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.724 -0.972 -2.010 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.121 -0.231 -0.541 1.00 0.00 H new ATOM 0 HE ARG A 28 6.897 -0.788 -1.149 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.134 -1.382 -3.869 1.00 0.00 H new ATOM 0 HH12 ARG A 28 7.934 -2.268 -4.815 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.380 -1.919 -2.361 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.795 -2.572 -3.950 1.00 0.00 H new ATOM 535 N MET A 29 8.717 3.375 -3.315 1.00 0.00 N ATOM 536 CA MET A 29 7.533 3.904 -3.972 1.00 0.00 C ATOM 537 C MET A 29 7.915 4.821 -5.136 1.00 0.00 C ATOM 538 O MET A 29 7.085 5.118 -5.995 1.00 0.00 O ATOM 539 CB MET A 29 6.693 4.686 -2.959 1.00 0.00 C ATOM 540 CG MET A 29 7.574 5.269 -1.853 1.00 0.00 C ATOM 541 SD MET A 29 6.685 6.543 -0.973 1.00 0.00 S ATOM 542 CE MET A 29 5.476 5.544 -0.119 1.00 0.00 C ATOM 0 H MET A 29 8.658 3.334 -2.298 1.00 0.00 H new ATOM 0 HA MET A 29 6.956 3.068 -4.367 1.00 0.00 H new ATOM 0 HB2 MET A 29 6.160 5.490 -3.466 1.00 0.00 H new ATOM 0 HB3 MET A 29 5.940 4.030 -2.522 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.875 4.481 -1.163 1.00 0.00 H new ATOM 0 HG3 MET A 29 8.487 5.682 -2.283 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.938 6.160 0.602 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.771 5.130 -0.840 1.00 0.00 H new ATOM 0 HE3 MET A 29 5.980 4.731 0.403 1.00 0.00 H new ATOM 552 N HIS A 30 9.171 5.244 -5.127 1.00 0.00 N ATOM 553 CA HIS A 30 9.672 6.121 -6.171 1.00 0.00 C ATOM 554 C HIS A 30 9.677 5.376 -7.508 1.00 0.00 C ATOM 555 O HIS A 30 9.603 5.995 -8.568 1.00 0.00 O ATOM 556 CB HIS A 30 11.047 6.679 -5.799 1.00 0.00 C ATOM 557 CG HIS A 30 12.067 5.620 -5.459 1.00 0.00 C ATOM 558 ND1 HIS A 30 12.135 4.404 -6.118 1.00 0.00 N ATOM 559 CD2 HIS A 30 13.061 5.607 -4.524 1.00 0.00 C ATOM 560 CE1 HIS A 30 13.128 3.699 -5.595 1.00 0.00 C ATOM 561 NE2 HIS A 30 13.700 4.446 -4.607 1.00 0.00 N ATOM 0 H HIS A 30 9.856 4.995 -4.413 1.00 0.00 H new ATOM 0 HA HIS A 30 9.011 6.982 -6.276 1.00 0.00 H new ATOM 0 HB2 HIS A 30 11.422 7.277 -6.630 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.937 7.350 -4.947 1.00 0.00 H new ATOM 0 HD2 HIS A 30 13.289 6.406 -3.834 1.00 0.00 H new ATOM 0 HE1 HIS A 30 13.431 2.708 -5.898 1.00 0.00 H new ATOM 0 HE2 HIS A 30 14.489 4.160 -4.027 1.00 0.00 H new ATOM 569 N LEU A 31 9.765 4.057 -7.414 1.00 0.00 N ATOM 570 CA LEU A 31 9.782 3.221 -8.602 1.00 0.00 C ATOM 571 C LEU A 31 8.482 3.428 -9.383 1.00 0.00 C ATOM 572 O LEU A 31 7.702 4.326 -9.070 1.00 0.00 O ATOM 573 CB LEU A 31 10.047 1.763 -8.228 1.00 0.00 C ATOM 574 CG LEU A 31 8.815 0.922 -7.887 1.00 0.00 C ATOM 575 CD1 LEU A 31 9.147 -0.572 -7.912 1.00 0.00 C ATOM 576 CD2 LEU A 31 8.210 1.352 -6.550 1.00 0.00 C ATOM 0 H LEU A 31 9.825 3.547 -6.533 1.00 0.00 H new ATOM 0 HA LEU A 31 10.601 3.511 -9.260 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.570 1.286 -9.057 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.722 1.745 -7.373 1.00 0.00 H new ATOM 0 HG LEU A 31 8.060 1.097 -8.653 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.254 -1.147 -7.666 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.496 -0.851 -8.906 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.928 -0.784 -7.181 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.336 0.738 -6.332 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.949 1.225 -5.759 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.913 2.399 -6.605 1.00 0.00 H new ATOM 588 N ARG A 32 8.290 2.583 -10.385 1.00 0.00 N ATOM 589 CA ARG A 32 7.099 2.662 -11.214 1.00 0.00 C ATOM 590 C ARG A 32 7.193 1.670 -12.375 1.00 0.00 C ATOM 591 O ARG A 32 6.508 1.825 -13.385 1.00 0.00 O ATOM 592 CB ARG A 32 6.909 4.074 -11.773 1.00 0.00 C ATOM 593 CG ARG A 32 5.465 4.545 -11.589 1.00 0.00 C ATOM 594 CD ARG A 32 4.615 4.198 -12.814 1.00 0.00 C ATOM 595 NE ARG A 32 3.830 5.379 -13.236 1.00 0.00 N ATOM 596 CZ ARG A 32 2.609 5.310 -13.809 1.00 0.00 C ATOM 597 NH1 ARG A 32 2.023 4.115 -14.033 1.00 0.00 N ATOM 598 NH2 ARG A 32 1.997 6.430 -14.148 1.00 0.00 N ATOM 0 H ARG A 32 8.940 1.840 -10.642 1.00 0.00 H new ATOM 0 HA ARG A 32 6.242 2.413 -10.587 1.00 0.00 H new ATOM 0 HB2 ARG A 32 7.587 4.763 -11.270 1.00 0.00 H new ATOM 0 HB3 ARG A 32 7.168 4.088 -12.832 1.00 0.00 H new ATOM 0 HG2 ARG A 32 5.037 4.079 -10.701 1.00 0.00 H new ATOM 0 HG3 ARG A 32 5.448 5.622 -11.423 1.00 0.00 H new ATOM 0 HD2 ARG A 32 5.257 3.867 -13.630 1.00 0.00 H new ATOM 0 HD3 ARG A 32 3.945 3.371 -12.580 1.00 0.00 H new ATOM 0 HE ARG A 32 4.236 6.302 -13.085 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.503 3.254 -13.769 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.101 4.073 -14.466 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.447 7.329 -13.976 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.074 6.396 -14.582 1.00 0.00 H new ATOM 611 N GLN A 33 8.047 0.673 -12.192 1.00 0.00 N ATOM 612 CA GLN A 33 8.239 -0.344 -13.212 1.00 0.00 C ATOM 613 C GLN A 33 6.891 -0.920 -13.648 1.00 0.00 C ATOM 614 O GLN A 33 6.799 -1.580 -14.683 1.00 0.00 O ATOM 615 CB GLN A 33 9.173 -1.449 -12.714 1.00 0.00 C ATOM 616 CG GLN A 33 8.377 -2.623 -12.140 1.00 0.00 C ATOM 617 CD GLN A 33 7.302 -2.133 -11.168 1.00 0.00 C ATOM 618 OE1 GLN A 33 6.152 -2.536 -11.219 1.00 0.00 O ATOM 619 NE2 GLN A 33 7.739 -1.242 -10.283 1.00 0.00 N ATOM 0 H GLN A 33 8.613 0.548 -11.353 1.00 0.00 H new ATOM 0 HA GLN A 33 8.709 0.121 -14.078 1.00 0.00 H new ATOM 0 HB2 GLN A 33 9.800 -1.797 -13.535 1.00 0.00 H new ATOM 0 HB3 GLN A 33 9.840 -1.049 -11.950 1.00 0.00 H new ATOM 0 HG2 GLN A 33 7.911 -3.182 -12.951 1.00 0.00 H new ATOM 0 HG3 GLN A 33 9.052 -3.308 -11.627 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.715 -0.947 -10.295 1.00 0.00 H new ATOM 0 HE22 GLN A 33 7.098 -0.853 -9.592 1.00 0.00 H new ATOM 628 N TYR A 34 5.878 -0.651 -12.837 1.00 0.00 N ATOM 629 CA TYR A 34 4.539 -1.135 -13.126 1.00 0.00 C ATOM 630 C TYR A 34 3.853 -0.255 -14.174 1.00 0.00 C ATOM 631 O TYR A 34 2.695 -0.486 -14.521 1.00 0.00 O ATOM 632 CB TYR A 34 3.763 -1.040 -11.811 1.00 0.00 C ATOM 633 CG TYR A 34 3.012 0.280 -11.625 1.00 0.00 C ATOM 634 CD1 TYR A 34 1.778 0.461 -12.218 1.00 0.00 C ATOM 635 CD2 TYR A 34 3.568 1.290 -10.867 1.00 0.00 C ATOM 636 CE1 TYR A 34 1.070 1.703 -12.043 1.00 0.00 C ATOM 637 CE2 TYR A 34 2.861 2.532 -10.692 1.00 0.00 C ATOM 638 CZ TYR A 34 1.647 2.678 -11.289 1.00 0.00 C ATOM 639 OH TYR A 34 0.979 3.850 -11.124 1.00 0.00 O ATOM 0 H TYR A 34 5.958 -0.104 -11.980 1.00 0.00 H new ATOM 0 HA TYR A 34 4.574 -2.152 -13.518 1.00 0.00 H new ATOM 0 HB2 TYR A 34 3.049 -1.862 -11.762 1.00 0.00 H new ATOM 0 HB3 TYR A 34 4.457 -1.171 -10.981 1.00 0.00 H new ATOM 0 HD1 TYR A 34 1.344 -0.329 -12.813 1.00 0.00 H new ATOM 0 HD2 TYR A 34 4.534 1.149 -10.405 1.00 0.00 H new ATOM 0 HE1 TYR A 34 0.103 1.857 -12.500 1.00 0.00 H new ATOM 0 HE2 TYR A 34 3.285 3.330 -10.100 1.00 0.00 H new ATOM 0 HH TYR A 34 1.509 4.453 -10.562 1.00 0.00 H new ATOM 649 N GLU A 35 4.596 0.734 -14.648 1.00 0.00 N ATOM 650 CA GLU A 35 4.073 1.649 -15.649 1.00 0.00 C ATOM 651 C GLU A 35 3.612 0.875 -16.886 1.00 0.00 C ATOM 652 O GLU A 35 3.287 -0.308 -16.796 1.00 0.00 O ATOM 653 CB GLU A 35 5.114 2.707 -16.021 1.00 0.00 C ATOM 654 CG GLU A 35 4.454 4.068 -16.246 1.00 0.00 C ATOM 655 CD GLU A 35 5.284 5.190 -15.619 1.00 0.00 C ATOM 656 OE1 GLU A 35 4.760 6.289 -15.377 1.00 0.00 O ATOM 657 OE2 GLU A 35 6.516 4.890 -15.379 1.00 0.00 O ATOM 0 H GLU A 35 5.556 0.922 -14.358 1.00 0.00 H new ATOM 0 HA GLU A 35 3.212 2.166 -15.226 1.00 0.00 H new ATOM 0 HB2 GLU A 35 5.857 2.786 -15.228 1.00 0.00 H new ATOM 0 HB3 GLU A 35 5.642 2.401 -16.924 1.00 0.00 H new ATOM 0 HG2 GLU A 35 4.340 4.249 -17.315 1.00 0.00 H new ATOM 0 HG3 GLU A 35 3.453 4.067 -15.815 1.00 0.00 H new ATOM 665 N LEU A 36 3.596 1.575 -18.011 1.00 0.00 N ATOM 666 CA LEU A 36 3.179 0.969 -19.263 1.00 0.00 C ATOM 667 C LEU A 36 3.659 -0.484 -19.306 1.00 0.00 C ATOM 668 O LEU A 36 2.989 -1.346 -19.873 1.00 0.00 O ATOM 669 CB LEU A 36 3.656 1.809 -20.450 1.00 0.00 C ATOM 670 CG LEU A 36 5.167 1.843 -20.684 1.00 0.00 C ATOM 671 CD1 LEU A 36 5.536 1.134 -21.988 1.00 0.00 C ATOM 672 CD2 LEU A 36 5.696 3.279 -20.643 1.00 0.00 C ATOM 0 H LEU A 36 3.865 2.556 -18.081 1.00 0.00 H new ATOM 0 HA LEU A 36 2.091 0.949 -19.333 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.177 1.431 -21.353 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.307 2.832 -20.309 1.00 0.00 H new ATOM 0 HG LEU A 36 5.650 1.298 -19.873 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.616 1.173 -22.130 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.213 0.094 -21.941 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.042 1.629 -22.824 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.773 3.275 -20.812 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.209 3.869 -21.420 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.484 3.717 -19.668 1.00 0.00 H new ATOM 684 N LEU A 37 4.816 -0.709 -18.702 1.00 0.00 N ATOM 685 CA LEU A 37 5.393 -2.042 -18.664 1.00 0.00 C ATOM 686 C LEU A 37 4.274 -3.073 -18.502 1.00 0.00 C ATOM 687 O LEU A 37 4.338 -3.931 -17.623 1.00 0.00 O ATOM 688 CB LEU A 37 6.471 -2.130 -17.582 1.00 0.00 C ATOM 689 CG LEU A 37 7.919 -2.113 -18.074 1.00 0.00 C ATOM 690 CD1 LEU A 37 8.803 -1.273 -17.150 1.00 0.00 C ATOM 691 CD2 LEU A 37 8.456 -3.536 -18.243 1.00 0.00 C ATOM 0 H LEU A 37 5.370 0.009 -18.235 1.00 0.00 H new ATOM 0 HA LEU A 37 5.899 -2.264 -19.604 1.00 0.00 H new ATOM 0 HB2 LEU A 37 6.333 -1.298 -16.892 1.00 0.00 H new ATOM 0 HB3 LEU A 37 6.312 -3.046 -17.013 1.00 0.00 H new ATOM 0 HG LEU A 37 7.941 -1.641 -19.056 1.00 0.00 H new ATOM 0 HD11 LEU A 37 9.827 -1.278 -17.523 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.431 -0.249 -17.123 1.00 0.00 H new ATOM 0 HD13 LEU A 37 8.781 -1.693 -16.144 1.00 0.00 H new ATOM 0 HD21 LEU A 37 9.487 -3.496 -18.594 1.00 0.00 H new ATOM 0 HD22 LEU A 37 8.418 -4.055 -17.285 1.00 0.00 H new ATOM 0 HD23 LEU A 37 7.846 -4.071 -18.970 1.00 0.00 H new