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= -0.0221 K(o=-0.022,f=-1.4) USER MOD Single : A 27 GLN : amide:sc=-0.00167 X(o=-0.0017,f=-0.035) USER MOD Single : A 29 MET CE :methyl 173:sc=-0.00904 (180deg=-0.0596) USER MOD Single : A 30 HIS : no HD1:sc= -12.5! C(o=-12!,f=-19!) USER MOD Single : A 33 GLN : amide:sc= -9.51! C(o=-9.5!,f=-3.9!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 325 N ARG A 17 25.457 4.351 -3.758 1.00 0.00 N ATOM 326 CA ARG A 17 24.440 4.712 -4.730 1.00 0.00 C ATOM 327 C ARG A 17 23.045 4.517 -4.135 1.00 0.00 C ATOM 328 O ARG A 17 22.088 5.161 -4.564 1.00 0.00 O ATOM 329 CB ARG A 17 24.568 3.867 -6.000 1.00 0.00 C ATOM 330 CG ARG A 17 24.131 2.423 -5.744 1.00 0.00 C ATOM 331 CD ARG A 17 22.776 2.137 -6.395 1.00 0.00 C ATOM 332 NE ARG A 17 22.926 1.107 -7.446 1.00 0.00 N ATOM 333 CZ ARG A 17 23.246 1.377 -8.730 1.00 0.00 C ATOM 334 NH1 ARG A 17 23.450 2.650 -9.132 1.00 0.00 N ATOM 335 NH2 ARG A 17 23.354 0.378 -9.586 1.00 0.00 N ATOM 0 HA ARG A 17 24.585 5.761 -4.989 1.00 0.00 H new ATOM 0 HB2 ARG A 17 23.958 4.300 -6.792 1.00 0.00 H new ATOM 0 HB3 ARG A 17 25.601 3.882 -6.349 1.00 0.00 H new ATOM 0 HG2 ARG A 17 24.880 1.737 -6.139 1.00 0.00 H new ATOM 0 HG3 ARG A 17 24.068 2.243 -4.671 1.00 0.00 H new ATOM 0 HD2 ARG A 17 22.066 1.798 -5.641 1.00 0.00 H new ATOM 0 HD3 ARG A 17 22.370 3.052 -6.827 1.00 0.00 H new ATOM 0 HE ARG A 17 22.779 0.132 -7.185 1.00 0.00 H new ATOM 0 HH11 ARG A 17 23.363 3.416 -8.464 1.00 0.00 H new ATOM 0 HH12 ARG A 17 23.691 2.846 -10.104 1.00 0.00 H new ATOM 0 HH21 ARG A 17 23.196 -0.580 -9.274 1.00 0.00 H new ATOM 0 HH22 ARG A 17 23.595 0.564 -10.559 1.00 0.00 H new ATOM 348 N VAL A 18 22.971 3.628 -3.156 1.00 0.00 N ATOM 349 CA VAL A 18 21.708 3.341 -2.498 1.00 0.00 C ATOM 350 C VAL A 18 21.099 4.647 -1.983 1.00 0.00 C ATOM 351 O VAL A 18 19.953 4.967 -2.295 1.00 0.00 O ATOM 352 CB VAL A 18 21.918 2.302 -1.394 1.00 0.00 C ATOM 353 CG1 VAL A 18 21.284 2.765 -0.080 1.00 0.00 C ATOM 354 CG2 VAL A 18 21.372 0.937 -1.815 1.00 0.00 C ATOM 0 H VAL A 18 23.766 3.096 -2.802 1.00 0.00 H new ATOM 0 HA VAL A 18 20.999 2.907 -3.203 1.00 0.00 H new ATOM 0 HB VAL A 18 22.991 2.197 -1.231 1.00 0.00 H new ATOM 0 HG11 VAL A 18 21.447 2.010 0.689 1.00 0.00 H new ATOM 0 HG12 VAL A 18 21.739 3.705 0.232 1.00 0.00 H new ATOM 0 HG13 VAL A 18 20.213 2.911 -0.224 1.00 0.00 H new ATOM 0 HG21 VAL A 18 21.534 0.217 -1.013 1.00 0.00 H new ATOM 0 HG22 VAL A 18 20.304 1.019 -2.019 1.00 0.00 H new ATOM 0 HG23 VAL A 18 21.888 0.600 -2.714 1.00 0.00 H new ATOM 364 N PHE A 19 21.892 5.366 -1.202 1.00 0.00 N ATOM 365 CA PHE A 19 21.445 6.630 -0.641 1.00 0.00 C ATOM 366 C PHE A 19 20.829 7.521 -1.721 1.00 0.00 C ATOM 367 O PHE A 19 20.050 8.423 -1.416 1.00 0.00 O ATOM 368 CB PHE A 19 22.680 7.325 -0.066 1.00 0.00 C ATOM 369 CG PHE A 19 23.546 6.426 0.818 1.00 0.00 C ATOM 370 CD1 PHE A 19 22.964 5.473 1.596 1.00 0.00 C ATOM 371 CD2 PHE A 19 24.898 6.577 0.827 1.00 0.00 C ATOM 372 CE1 PHE A 19 23.767 4.637 2.416 1.00 0.00 C ATOM 373 CE2 PHE A 19 25.701 5.742 1.648 1.00 0.00 C ATOM 374 CZ PHE A 19 25.119 4.790 2.425 1.00 0.00 C ATOM 0 H PHE A 19 22.842 5.097 -0.944 1.00 0.00 H new ATOM 0 HA PHE A 19 20.687 6.452 0.121 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.288 7.702 -0.889 1.00 0.00 H new ATOM 0 HB3 PHE A 19 22.360 8.189 0.516 1.00 0.00 H new ATOM 0 HD1 PHE A 19 21.891 5.353 1.590 1.00 0.00 H new ATOM 0 HD2 PHE A 19 25.361 7.332 0.209 1.00 0.00 H new ATOM 0 HE1 PHE A 19 23.305 3.880 3.032 1.00 0.00 H new ATOM 0 HE2 PHE A 19 26.774 5.863 1.655 1.00 0.00 H new ATOM 0 HZ PHE A 19 25.730 4.155 3.049 1.00 0.00 H new ATOM 384 N ASN A 20 21.200 7.237 -2.961 1.00 0.00 N ATOM 385 CA ASN A 20 20.693 8.003 -4.087 1.00 0.00 C ATOM 386 C ASN A 20 19.189 7.762 -4.226 1.00 0.00 C ATOM 387 O ASN A 20 18.396 8.698 -4.141 1.00 0.00 O ATOM 388 CB ASN A 20 21.364 7.571 -5.393 1.00 0.00 C ATOM 389 CG ASN A 20 21.323 8.696 -6.428 1.00 0.00 C ATOM 390 OD1 ASN A 20 20.721 9.738 -6.228 1.00 0.00 O ATOM 391 ND2 ASN A 20 21.996 8.430 -7.544 1.00 0.00 N ATOM 0 H ASN A 20 21.845 6.488 -3.211 1.00 0.00 H new ATOM 0 HA ASN A 20 20.906 9.056 -3.903 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.399 7.289 -5.198 1.00 0.00 H new ATOM 0 HB3 ASN A 20 20.862 6.689 -5.790 1.00 0.00 H new ATOM 0 HD21 ASN A 20 22.029 9.119 -8.296 1.00 0.00 H new ATOM 0 HD22 ASN A 20 22.479 7.538 -7.648 1.00 0.00 H new ATOM 398 N ASP A 21 18.842 6.501 -4.439 1.00 0.00 N ATOM 399 CA ASP A 21 17.446 6.125 -4.592 1.00 0.00 C ATOM 400 C ASP A 21 16.633 6.721 -3.440 1.00 0.00 C ATOM 401 O ASP A 21 15.646 7.418 -3.668 1.00 0.00 O ATOM 402 CB ASP A 21 17.278 4.605 -4.552 1.00 0.00 C ATOM 403 CG ASP A 21 18.266 3.822 -5.420 1.00 0.00 C ATOM 404 OD1 ASP A 21 19.439 3.651 -5.056 1.00 0.00 O ATOM 405 OD2 ASP A 21 17.782 3.373 -6.528 1.00 0.00 O ATOM 0 H ASP A 21 19.503 5.727 -4.509 1.00 0.00 H new ATOM 0 HA ASP A 21 17.098 6.501 -5.554 1.00 0.00 H new ATOM 0 HB2 ASP A 21 17.380 4.270 -3.520 1.00 0.00 H new ATOM 0 HB3 ASP A 21 16.265 4.358 -4.868 1.00 0.00 H new ATOM 411 N ALA A 22 17.079 6.424 -2.228 1.00 0.00 N ATOM 412 CA ALA A 22 16.405 6.921 -1.040 1.00 0.00 C ATOM 413 C ALA A 22 16.246 8.438 -1.148 1.00 0.00 C ATOM 414 O ALA A 22 15.392 9.025 -0.484 1.00 0.00 O ATOM 415 CB ALA A 22 17.191 6.503 0.205 1.00 0.00 C ATOM 0 H ALA A 22 17.899 5.846 -2.043 1.00 0.00 H new ATOM 0 HA ALA A 22 15.407 6.490 -0.955 1.00 0.00 H new ATOM 0 HB1 ALA A 22 16.686 6.876 1.096 1.00 0.00 H new ATOM 0 HB2 ALA A 22 17.251 5.416 0.250 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.197 6.920 0.157 1.00 0.00 H new ATOM 421 N ARG A 23 17.082 9.031 -1.988 1.00 0.00 N ATOM 422 CA ARG A 23 17.044 10.469 -2.191 1.00 0.00 C ATOM 423 C ARG A 23 16.085 10.820 -3.330 1.00 0.00 C ATOM 424 O ARG A 23 16.477 11.472 -4.297 1.00 0.00 O ATOM 425 CB ARG A 23 18.435 11.016 -2.517 1.00 0.00 C ATOM 426 CG ARG A 23 18.650 12.388 -1.875 1.00 0.00 C ATOM 427 CD ARG A 23 19.610 12.292 -0.686 1.00 0.00 C ATOM 428 NE ARG A 23 18.946 12.788 0.541 1.00 0.00 N ATOM 429 CZ ARG A 23 18.848 14.093 0.874 1.00 0.00 C ATOM 430 NH1 ARG A 23 19.371 15.045 0.073 1.00 0.00 N ATOM 431 NH2 ARG A 23 18.234 14.423 1.994 1.00 0.00 N ATOM 0 H ARG A 23 17.790 8.541 -2.536 1.00 0.00 H new ATOM 0 HA ARG A 23 16.695 10.925 -1.265 1.00 0.00 H new ATOM 0 HB2 ARG A 23 19.195 10.321 -2.161 1.00 0.00 H new ATOM 0 HB3 ARG A 23 18.555 11.094 -3.598 1.00 0.00 H new ATOM 0 HG2 ARG A 23 19.050 13.081 -2.615 1.00 0.00 H new ATOM 0 HG3 ARG A 23 17.694 12.792 -1.543 1.00 0.00 H new ATOM 0 HD2 ARG A 23 19.927 11.258 -0.546 1.00 0.00 H new ATOM 0 HD3 ARG A 23 20.508 12.876 -0.885 1.00 0.00 H new ATOM 0 HE ARG A 23 18.537 12.101 1.174 1.00 0.00 H new ATOM 0 HH11 ARG A 23 19.844 14.781 -0.791 1.00 0.00 H new ATOM 0 HH12 ARG A 23 19.293 16.029 0.332 1.00 0.00 H new ATOM 0 HH21 ARG A 23 17.842 13.697 2.594 1.00 0.00 H new ATOM 0 HH22 ARG A 23 18.151 15.404 2.260 1.00 0.00 H new ATOM 444 N ASP A 24 14.848 10.372 -3.179 1.00 0.00 N ATOM 445 CA ASP A 24 13.830 10.630 -4.182 1.00 0.00 C ATOM 446 C ASP A 24 12.488 10.877 -3.491 1.00 0.00 C ATOM 447 O ASP A 24 12.044 12.019 -3.377 1.00 0.00 O ATOM 448 CB ASP A 24 13.665 9.434 -5.121 1.00 0.00 C ATOM 449 CG ASP A 24 14.471 9.514 -6.419 1.00 0.00 C ATOM 450 OD1 ASP A 24 14.743 10.608 -6.936 1.00 0.00 O ATOM 451 OD2 ASP A 24 14.829 8.376 -6.910 1.00 0.00 O ATOM 0 H ASP A 24 14.527 9.831 -2.376 1.00 0.00 H new ATOM 0 HA ASP A 24 14.140 11.501 -4.759 1.00 0.00 H new ATOM 0 HB2 ASP A 24 13.955 8.529 -4.587 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.609 9.332 -5.372 1.00 0.00 H new ATOM 457 N ILE A 25 11.879 9.787 -3.047 1.00 0.00 N ATOM 458 CA ILE A 25 10.596 9.871 -2.369 1.00 0.00 C ATOM 459 C ILE A 25 10.576 8.881 -1.202 1.00 0.00 C ATOM 460 O ILE A 25 10.437 9.281 -0.047 1.00 0.00 O ATOM 461 CB ILE A 25 9.450 9.671 -3.364 1.00 0.00 C ATOM 462 CG1 ILE A 25 9.799 10.269 -4.728 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.139 10.232 -2.810 1.00 0.00 C ATOM 464 CD1 ILE A 25 9.806 11.799 -4.670 1.00 0.00 C ATOM 0 H ILE A 25 12.250 8.842 -3.143 1.00 0.00 H new ATOM 0 HA ILE A 25 10.452 10.866 -1.947 1.00 0.00 H new ATOM 0 HB ILE A 25 9.306 8.600 -3.509 1.00 0.00 H new ATOM 0 HG12 ILE A 25 10.777 9.909 -5.048 1.00 0.00 H new ATOM 0 HG13 ILE A 25 9.077 9.933 -5.472 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.341 10.077 -3.536 1.00 0.00 H new ATOM 0 HG22 ILE A 25 7.888 9.720 -1.881 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.252 11.299 -2.618 1.00 0.00 H new ATOM 0 HD11 ILE A 25 10.057 12.199 -5.652 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.820 12.156 -4.374 1.00 0.00 H new ATOM 0 HD13 ILE A 25 10.546 12.132 -3.943 1.00 0.00 H new ATOM 476 N ILE A 26 10.716 7.609 -1.544 1.00 0.00 N ATOM 477 CA ILE A 26 10.716 6.559 -0.538 1.00 0.00 C ATOM 478 C ILE A 26 11.382 5.309 -1.113 1.00 0.00 C ATOM 479 O ILE A 26 10.823 4.214 -1.041 1.00 0.00 O ATOM 480 CB ILE A 26 9.298 6.318 -0.016 1.00 0.00 C ATOM 481 CG1 ILE A 26 8.929 7.337 1.063 1.00 0.00 C ATOM 482 CG2 ILE A 26 9.132 4.878 0.474 1.00 0.00 C ATOM 483 CD1 ILE A 26 8.114 8.490 0.474 1.00 0.00 C ATOM 0 H ILE A 26 10.830 7.281 -2.503 1.00 0.00 H new ATOM 0 HA ILE A 26 11.302 6.861 0.330 1.00 0.00 H new ATOM 0 HB ILE A 26 8.602 6.460 -0.842 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.356 6.847 1.850 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.836 7.727 1.525 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.115 4.733 0.840 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.323 4.189 -0.349 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.839 4.684 1.281 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.865 9.200 1.263 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.699 8.993 -0.296 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.196 8.099 0.035 1.00 0.00 H new ATOM 495 N GLN A 27 12.567 5.510 -1.671 1.00 0.00 N ATOM 496 CA GLN A 27 13.315 4.411 -2.258 1.00 0.00 C ATOM 497 C GLN A 27 12.357 3.357 -2.816 1.00 0.00 C ATOM 498 O GLN A 27 12.588 2.158 -2.659 1.00 0.00 O ATOM 499 CB GLN A 27 14.275 3.796 -1.238 1.00 0.00 C ATOM 500 CG GLN A 27 14.845 2.473 -1.752 1.00 0.00 C ATOM 501 CD GLN A 27 16.312 2.314 -1.349 1.00 0.00 C ATOM 502 OE1 GLN A 27 16.711 2.601 -0.232 1.00 0.00 O ATOM 503 NE2 GLN A 27 17.092 1.842 -2.318 1.00 0.00 N ATOM 0 H GLN A 27 13.028 6.418 -1.729 1.00 0.00 H new ATOM 0 HA GLN A 27 13.914 4.801 -3.081 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.089 4.492 -1.033 1.00 0.00 H new ATOM 0 HB3 GLN A 27 13.753 3.630 -0.296 1.00 0.00 H new ATOM 0 HG2 GLN A 27 14.263 1.643 -1.353 1.00 0.00 H new ATOM 0 HG3 GLN A 27 14.756 2.432 -2.838 1.00 0.00 H new ATOM 0 HE21 GLN A 27 16.694 1.622 -3.231 1.00 0.00 H new ATOM 0 HE22 GLN A 27 18.088 1.701 -2.148 1.00 0.00 H new ATOM 512 N ARG A 28 11.302 3.840 -3.457 1.00 0.00 N ATOM 513 CA ARG A 28 10.310 2.954 -4.039 1.00 0.00 C ATOM 514 C ARG A 28 9.325 3.751 -4.897 1.00 0.00 C ATOM 515 O ARG A 28 9.501 3.864 -6.109 1.00 0.00 O ATOM 516 CB ARG A 28 9.538 2.201 -2.953 1.00 0.00 C ATOM 517 CG ARG A 28 8.121 1.864 -3.421 1.00 0.00 C ATOM 518 CD ARG A 28 7.693 0.482 -2.925 1.00 0.00 C ATOM 519 NE ARG A 28 6.315 0.186 -3.375 1.00 0.00 N ATOM 520 CZ ARG A 28 5.541 -0.788 -2.853 1.00 0.00 C ATOM 521 NH1 ARG A 28 6.004 -1.570 -1.855 1.00 0.00 N ATOM 522 NH2 ARG A 28 4.324 -0.965 -3.333 1.00 0.00 N ATOM 0 H ARG A 28 11.114 4.834 -3.586 1.00 0.00 H new ATOM 0 HA ARG A 28 10.836 2.230 -4.661 1.00 0.00 H new ATOM 0 HB2 ARG A 28 10.067 1.284 -2.695 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.491 2.807 -2.048 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.424 2.618 -3.054 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.077 1.893 -4.510 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.378 -0.277 -3.302 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.745 0.445 -1.837 1.00 0.00 H new ATOM 0 HE ARG A 28 5.926 0.754 -4.127 1.00 0.00 H new ATOM 0 HH11 ARG A 28 6.946 -1.427 -1.490 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.412 -2.304 -1.466 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.982 -0.370 -4.087 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.726 -1.697 -2.950 1.00 0.00 H new ATOM 535 N MET A 29 8.308 4.282 -4.233 1.00 0.00 N ATOM 536 CA MET A 29 7.294 5.065 -4.919 1.00 0.00 C ATOM 537 C MET A 29 7.933 6.045 -5.906 1.00 0.00 C ATOM 538 O MET A 29 7.247 6.614 -6.754 1.00 0.00 O ATOM 539 CB MET A 29 6.467 5.840 -3.893 1.00 0.00 C ATOM 540 CG MET A 29 7.346 6.341 -2.745 1.00 0.00 C ATOM 541 SD MET A 29 6.476 7.587 -1.808 1.00 0.00 S ATOM 542 CE MET A 29 5.315 6.557 -0.926 1.00 0.00 C ATOM 0 H MET A 29 8.165 4.185 -3.228 1.00 0.00 H new ATOM 0 HA MET A 29 6.651 4.384 -5.477 1.00 0.00 H new ATOM 0 HB2 MET A 29 5.979 6.686 -4.378 1.00 0.00 H new ATOM 0 HB3 MET A 29 5.678 5.200 -3.499 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.618 5.509 -2.095 1.00 0.00 H new ATOM 0 HG3 MET A 29 8.274 6.754 -3.140 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.773 7.161 -0.198 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.609 6.118 -1.631 1.00 0.00 H new ATOM 0 HE3 MET A 29 5.853 5.762 -0.409 1.00 0.00 H new ATOM 552 N HIS A 30 9.240 6.212 -5.763 1.00 0.00 N ATOM 553 CA HIS A 30 9.978 7.112 -6.631 1.00 0.00 C ATOM 554 C HIS A 30 10.059 6.519 -8.038 1.00 0.00 C ATOM 555 O HIS A 30 10.271 7.242 -9.010 1.00 0.00 O ATOM 556 CB HIS A 30 11.354 7.429 -6.041 1.00 0.00 C ATOM 557 CG HIS A 30 12.211 6.210 -5.794 1.00 0.00 C ATOM 558 ND1 HIS A 30 12.079 5.040 -6.522 1.00 0.00 N ATOM 559 CD2 HIS A 30 13.213 5.993 -4.894 1.00 0.00 C ATOM 560 CE1 HIS A 30 12.965 4.165 -6.072 1.00 0.00 C ATOM 561 NE2 HIS A 30 13.667 4.757 -5.062 1.00 0.00 N ATOM 0 H HIS A 30 9.806 5.739 -5.059 1.00 0.00 H new ATOM 0 HA HIS A 30 9.451 8.063 -6.706 1.00 0.00 H new ATOM 0 HB2 HIS A 30 11.882 8.101 -6.717 1.00 0.00 H new ATOM 0 HB3 HIS A 30 11.221 7.964 -5.100 1.00 0.00 H new ATOM 0 HD2 HIS A 30 13.575 6.706 -4.168 1.00 0.00 H new ATOM 0 HE1 HIS A 30 13.107 3.159 -6.440 1.00 0.00 H new ATOM 0 HE2 HIS A 30 14.417 4.321 -4.525 1.00 0.00 H new ATOM 569 N LEU A 31 9.887 5.206 -8.103 1.00 0.00 N ATOM 570 CA LEU A 31 9.938 4.506 -9.375 1.00 0.00 C ATOM 571 C LEU A 31 8.520 4.377 -9.938 1.00 0.00 C ATOM 572 O LEU A 31 7.599 5.043 -9.468 1.00 0.00 O ATOM 573 CB LEU A 31 10.663 3.168 -9.222 1.00 0.00 C ATOM 574 CG LEU A 31 12.183 3.206 -9.388 1.00 0.00 C ATOM 575 CD1 LEU A 31 12.744 1.801 -9.615 1.00 0.00 C ATOM 576 CD2 LEU A 31 12.588 4.171 -10.503 1.00 0.00 C ATOM 0 H LEU A 31 9.712 4.609 -7.295 1.00 0.00 H new ATOM 0 HA LEU A 31 10.519 5.075 -10.100 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.435 2.765 -8.235 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.255 2.471 -9.953 1.00 0.00 H new ATOM 0 HG LEU A 31 12.619 3.582 -8.462 1.00 0.00 H new ATOM 0 HD11 LEU A 31 13.827 1.856 -9.730 1.00 0.00 H new ATOM 0 HD12 LEU A 31 12.501 1.170 -8.760 1.00 0.00 H new ATOM 0 HD13 LEU A 31 12.304 1.375 -10.517 1.00 0.00 H new ATOM 0 HD21 LEU A 31 13.674 4.179 -10.600 1.00 0.00 H new ATOM 0 HD22 LEU A 31 12.142 3.848 -11.444 1.00 0.00 H new ATOM 0 HD23 LEU A 31 12.238 5.174 -10.261 1.00 0.00 H new ATOM 588 N ARG A 32 8.391 3.517 -10.937 1.00 0.00 N ATOM 589 CA ARG A 32 7.103 3.293 -11.569 1.00 0.00 C ATOM 590 C ARG A 32 7.226 2.231 -12.664 1.00 0.00 C ATOM 591 O ARG A 32 6.403 2.178 -13.577 1.00 0.00 O ATOM 592 CB ARG A 32 6.556 4.585 -12.181 1.00 0.00 C ATOM 593 CG ARG A 32 5.051 4.713 -11.938 1.00 0.00 C ATOM 594 CD ARG A 32 4.255 4.148 -13.116 1.00 0.00 C ATOM 595 NE ARG A 32 3.381 5.197 -13.686 1.00 0.00 N ATOM 596 CZ ARG A 32 2.128 5.453 -13.257 1.00 0.00 C ATOM 597 NH1 ARG A 32 1.589 4.736 -12.248 1.00 0.00 N ATOM 598 NH2 ARG A 32 1.435 6.415 -13.839 1.00 0.00 N ATOM 0 H ARG A 32 9.158 2.967 -11.324 1.00 0.00 H new ATOM 0 HA ARG A 32 6.413 2.948 -10.799 1.00 0.00 H new ATOM 0 HB2 ARG A 32 7.072 5.443 -11.749 1.00 0.00 H new ATOM 0 HB3 ARG A 32 6.757 4.598 -13.252 1.00 0.00 H new ATOM 0 HG2 ARG A 32 4.780 4.184 -11.024 1.00 0.00 H new ATOM 0 HG3 ARG A 32 4.791 5.761 -11.788 1.00 0.00 H new ATOM 0 HD2 ARG A 32 4.937 3.776 -13.881 1.00 0.00 H new ATOM 0 HD3 ARG A 32 3.653 3.301 -12.786 1.00 0.00 H new ATOM 0 HE ARG A 32 3.749 5.762 -14.451 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.130 3.994 -11.804 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.641 4.936 -11.930 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.849 6.952 -14.601 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.486 6.621 -13.526 1.00 0.00 H new ATOM 611 N GLN A 33 8.259 1.413 -12.536 1.00 0.00 N ATOM 612 CA GLN A 33 8.502 0.356 -13.503 1.00 0.00 C ATOM 613 C GLN A 33 7.507 -0.789 -13.298 1.00 0.00 C ATOM 614 O GLN A 33 7.488 -1.745 -14.071 1.00 0.00 O ATOM 615 CB GLN A 33 9.943 -0.148 -13.417 1.00 0.00 C ATOM 616 CG GLN A 33 10.882 0.730 -14.247 1.00 0.00 C ATOM 617 CD GLN A 33 11.333 1.956 -13.450 1.00 0.00 C ATOM 618 OE1 GLN A 33 12.510 2.187 -13.230 1.00 0.00 O ATOM 619 NE2 GLN A 33 10.332 2.727 -13.033 1.00 0.00 N ATOM 0 H GLN A 33 8.938 1.460 -11.777 1.00 0.00 H new ATOM 0 HA GLN A 33 8.356 0.765 -14.503 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.269 -0.153 -12.377 1.00 0.00 H new ATOM 0 HB3 GLN A 33 9.994 -1.177 -13.772 1.00 0.00 H new ATOM 0 HG2 GLN A 33 11.753 0.150 -14.553 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.376 1.050 -15.158 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.368 2.475 -13.253 1.00 0.00 H new ATOM 0 HE22 GLN A 33 10.528 3.570 -12.494 1.00 0.00 H new ATOM 628 N TYR A 34 6.704 -0.653 -12.253 1.00 0.00 N ATOM 629 CA TYR A 34 5.710 -1.664 -11.937 1.00 0.00 C ATOM 630 C TYR A 34 4.347 -1.296 -12.527 1.00 0.00 C ATOM 631 O TYR A 34 3.346 -1.951 -12.242 1.00 0.00 O ATOM 632 CB TYR A 34 5.602 -1.686 -10.411 1.00 0.00 C ATOM 633 CG TYR A 34 4.494 -0.792 -9.852 1.00 0.00 C ATOM 634 CD1 TYR A 34 4.586 0.579 -9.976 1.00 0.00 C ATOM 635 CD2 TYR A 34 3.401 -1.357 -9.225 1.00 0.00 C ATOM 636 CE1 TYR A 34 3.542 1.421 -9.449 1.00 0.00 C ATOM 637 CE2 TYR A 34 2.358 -0.516 -8.700 1.00 0.00 C ATOM 638 CZ TYR A 34 2.479 0.831 -8.838 1.00 0.00 C ATOM 639 OH TYR A 34 1.494 1.626 -8.341 1.00 0.00 O ATOM 0 H TYR A 34 6.722 0.142 -11.614 1.00 0.00 H new ATOM 0 HA TYR A 34 6.000 -2.630 -12.350 1.00 0.00 H new ATOM 0 HB2 TYR A 34 5.427 -2.711 -10.084 1.00 0.00 H new ATOM 0 HB3 TYR A 34 6.556 -1.374 -9.985 1.00 0.00 H new ATOM 0 HD1 TYR A 34 5.440 1.021 -10.468 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.329 -2.430 -9.129 1.00 0.00 H new ATOM 0 HE1 TYR A 34 3.602 2.496 -9.537 1.00 0.00 H new ATOM 0 HE2 TYR A 34 1.498 -0.945 -8.207 1.00 0.00 H new ATOM 0 HH TYR A 34 0.798 1.069 -7.934 1.00 0.00 H new ATOM 649 N GLU A 35 4.353 -0.250 -13.340 1.00 0.00 N ATOM 650 CA GLU A 35 3.130 0.214 -13.973 1.00 0.00 C ATOM 651 C GLU A 35 2.470 -0.928 -14.750 1.00 0.00 C ATOM 652 O GLU A 35 2.754 -2.098 -14.501 1.00 0.00 O ATOM 653 CB GLU A 35 3.403 1.411 -14.884 1.00 0.00 C ATOM 654 CG GLU A 35 2.197 2.351 -14.931 1.00 0.00 C ATOM 655 CD GLU A 35 1.881 2.767 -16.368 1.00 0.00 C ATOM 656 OE1 GLU A 35 0.756 2.549 -16.844 1.00 0.00 O ATOM 657 OE2 GLU A 35 2.853 3.335 -16.998 1.00 0.00 O ATOM 0 H GLU A 35 5.186 0.290 -13.575 1.00 0.00 H new ATOM 0 HA GLU A 35 2.443 0.543 -13.194 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.278 1.954 -14.525 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.635 1.061 -15.890 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.330 1.857 -14.493 1.00 0.00 H new ATOM 0 HG3 GLU A 35 2.398 3.237 -14.328 1.00 0.00 H new ATOM 665 N LEU A 36 1.603 -0.546 -15.676 1.00 0.00 N ATOM 666 CA LEU A 36 0.901 -1.523 -16.491 1.00 0.00 C ATOM 667 C LEU A 36 1.862 -2.651 -16.870 1.00 0.00 C ATOM 668 O LEU A 36 1.445 -3.795 -17.042 1.00 0.00 O ATOM 669 CB LEU A 36 0.246 -0.843 -17.696 1.00 0.00 C ATOM 670 CG LEU A 36 1.064 -0.837 -18.989 1.00 0.00 C ATOM 671 CD1 LEU A 36 2.429 -0.183 -18.771 1.00 0.00 C ATOM 672 CD2 LEU A 36 1.189 -2.249 -19.564 1.00 0.00 C ATOM 0 H LEU A 36 1.371 0.426 -15.880 1.00 0.00 H new ATOM 0 HA LEU A 36 0.086 -1.975 -15.926 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.706 -1.336 -17.894 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.020 0.189 -17.427 1.00 0.00 H new ATOM 0 HG LEU A 36 0.534 -0.235 -19.727 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.990 -0.192 -19.705 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.291 0.846 -18.441 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.981 -0.737 -18.011 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.775 -2.217 -20.483 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.685 -2.894 -18.839 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.196 -2.643 -19.780 1.00 0.00 H new ATOM 684 N LEU A 37 3.131 -2.289 -16.987 1.00 0.00 N ATOM 685 CA LEU A 37 4.155 -3.258 -17.341 1.00 0.00 C ATOM 686 C LEU A 37 3.543 -4.339 -18.233 1.00 0.00 C ATOM 687 O LEU A 37 3.216 -5.427 -17.760 1.00 0.00 O ATOM 688 CB LEU A 37 4.831 -3.807 -16.084 1.00 0.00 C ATOM 689 CG LEU A 37 6.334 -3.546 -15.960 1.00 0.00 C ATOM 690 CD1 LEU A 37 6.901 -4.194 -14.696 1.00 0.00 C ATOM 691 CD2 LEU A 37 7.074 -4.000 -17.220 1.00 0.00 C ATOM 0 H LEU A 37 3.474 -1.339 -16.843 1.00 0.00 H new ATOM 0 HA LEU A 37 4.947 -2.781 -17.918 1.00 0.00 H new ATOM 0 HB2 LEU A 37 4.335 -3.379 -15.213 1.00 0.00 H new ATOM 0 HB3 LEU A 37 4.665 -4.884 -16.048 1.00 0.00 H new ATOM 0 HG LEU A 37 6.488 -2.471 -15.866 1.00 0.00 H new ATOM 0 HD11 LEU A 37 7.970 -3.993 -14.633 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.402 -3.781 -13.820 1.00 0.00 H new ATOM 0 HD13 LEU A 37 6.736 -5.271 -14.734 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.140 -3.804 -17.106 1.00 0.00 H new ATOM 0 HD22 LEU A 37 6.916 -5.068 -17.370 1.00 0.00 H new ATOM 0 HD23 LEU A 37 6.694 -3.452 -18.082 1.00 0.00 H new