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= -0.0863 K(o=-0.086,f=-1.6!) USER MOD Single : A 27 GLN : amide:sc= -0.195 K(o=-0.2,f=-3) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HE2:sc= -30.8! C(o=-31!,f=-37!) USER MOD Single : A 33 GLN : amide:sc= -12.2! K(o=-12!,f=-1.7) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 325 N ARG A 17 22.463 2.399 -3.329 1.00 0.00 N ATOM 326 CA ARG A 17 21.611 3.576 -3.365 1.00 0.00 C ATOM 327 C ARG A 17 22.449 4.843 -3.186 1.00 0.00 C ATOM 328 O ARG A 17 22.213 5.848 -3.856 1.00 0.00 O ATOM 329 CB ARG A 17 20.545 3.519 -2.269 1.00 0.00 C ATOM 330 CG ARG A 17 21.123 2.953 -0.970 1.00 0.00 C ATOM 331 CD ARG A 17 20.096 3.015 0.161 1.00 0.00 C ATOM 332 NE ARG A 17 20.143 1.769 0.957 1.00 0.00 N ATOM 333 CZ ARG A 17 19.719 1.670 2.234 1.00 0.00 C ATOM 334 NH1 ARG A 17 19.213 2.746 2.874 1.00 0.00 N ATOM 335 NH2 ARG A 17 19.807 0.506 2.850 1.00 0.00 N ATOM 0 HA ARG A 17 21.116 3.597 -4.336 1.00 0.00 H new ATOM 0 HB2 ARG A 17 20.149 4.519 -2.090 1.00 0.00 H new ATOM 0 HB3 ARG A 17 19.711 2.900 -2.600 1.00 0.00 H new ATOM 0 HG2 ARG A 17 21.435 1.920 -1.126 1.00 0.00 H new ATOM 0 HG3 ARG A 17 22.013 3.516 -0.689 1.00 0.00 H new ATOM 0 HD2 ARG A 17 20.300 3.873 0.801 1.00 0.00 H new ATOM 0 HD3 ARG A 17 19.097 3.155 -0.251 1.00 0.00 H new ATOM 0 HE ARG A 17 20.520 0.932 0.512 1.00 0.00 H new ATOM 0 HH11 ARG A 17 19.149 3.643 2.392 1.00 0.00 H new ATOM 0 HH12 ARG A 17 18.895 2.662 3.839 1.00 0.00 H new ATOM 0 HH21 ARG A 17 20.191 -0.302 2.361 1.00 0.00 H new ATOM 0 HH22 ARG A 17 19.491 0.415 3.815 1.00 0.00 H new ATOM 348 N VAL A 18 23.411 4.755 -2.280 1.00 0.00 N ATOM 349 CA VAL A 18 24.286 5.883 -2.004 1.00 0.00 C ATOM 350 C VAL A 18 23.506 7.185 -2.189 1.00 0.00 C ATOM 351 O VAL A 18 23.597 7.825 -3.235 1.00 0.00 O ATOM 352 CB VAL A 18 25.534 5.803 -2.884 1.00 0.00 C ATOM 353 CG1 VAL A 18 26.474 6.979 -2.610 1.00 0.00 C ATOM 354 CG2 VAL A 18 26.256 4.468 -2.693 1.00 0.00 C ATOM 0 H VAL A 18 23.605 3.920 -1.727 1.00 0.00 H new ATOM 0 HA VAL A 18 24.631 5.856 -0.970 1.00 0.00 H new ATOM 0 HB VAL A 18 25.214 5.864 -3.924 1.00 0.00 H new ATOM 0 HG11 VAL A 18 27.354 6.898 -3.249 1.00 0.00 H new ATOM 0 HG12 VAL A 18 25.957 7.915 -2.821 1.00 0.00 H new ATOM 0 HG13 VAL A 18 26.782 6.963 -1.565 1.00 0.00 H new ATOM 0 HG21 VAL A 18 27.140 4.438 -3.330 1.00 0.00 H new ATOM 0 HG22 VAL A 18 26.557 4.363 -1.651 1.00 0.00 H new ATOM 0 HG23 VAL A 18 25.587 3.651 -2.962 1.00 0.00 H new ATOM 364 N PHE A 19 22.754 7.539 -1.156 1.00 0.00 N ATOM 365 CA PHE A 19 21.958 8.755 -1.192 1.00 0.00 C ATOM 366 C PHE A 19 21.506 9.073 -2.618 1.00 0.00 C ATOM 367 O PHE A 19 21.316 10.236 -2.968 1.00 0.00 O ATOM 368 CB PHE A 19 22.851 9.890 -0.687 1.00 0.00 C ATOM 369 CG PHE A 19 23.520 9.604 0.659 1.00 0.00 C ATOM 370 CD1 PHE A 19 22.772 9.180 1.713 1.00 0.00 C ATOM 371 CD2 PHE A 19 24.862 9.775 0.803 1.00 0.00 C ATOM 372 CE1 PHE A 19 23.392 8.915 2.963 1.00 0.00 C ATOM 373 CE2 PHE A 19 25.481 9.510 2.053 1.00 0.00 C ATOM 374 CZ PHE A 19 24.733 9.087 3.106 1.00 0.00 C ATOM 0 H PHE A 19 22.679 7.005 -0.290 1.00 0.00 H new ATOM 0 HA PHE A 19 21.067 8.634 -0.576 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.623 10.089 -1.430 1.00 0.00 H new ATOM 0 HB3 PHE A 19 22.253 10.797 -0.598 1.00 0.00 H new ATOM 0 HD1 PHE A 19 21.707 9.045 1.599 1.00 0.00 H new ATOM 0 HD2 PHE A 19 25.456 10.112 -0.033 1.00 0.00 H new ATOM 0 HE1 PHE A 19 22.798 8.577 3.800 1.00 0.00 H new ATOM 0 HE2 PHE A 19 26.546 9.645 2.167 1.00 0.00 H new ATOM 0 HZ PHE A 19 25.204 8.887 4.057 1.00 0.00 H new ATOM 384 N ASN A 20 21.348 8.017 -3.403 1.00 0.00 N ATOM 385 CA ASN A 20 20.922 8.170 -4.785 1.00 0.00 C ATOM 386 C ASN A 20 19.471 7.703 -4.920 1.00 0.00 C ATOM 387 O ASN A 20 18.617 8.451 -5.396 1.00 0.00 O ATOM 388 CB ASN A 20 21.780 7.319 -5.723 1.00 0.00 C ATOM 389 CG ASN A 20 21.843 7.938 -7.121 1.00 0.00 C ATOM 390 OD1 ASN A 20 21.193 8.927 -7.420 1.00 0.00 O ATOM 391 ND2 ASN A 20 22.658 7.303 -7.957 1.00 0.00 N ATOM 0 H ASN A 20 21.507 7.053 -3.109 1.00 0.00 H new ATOM 0 HA ASN A 20 21.025 9.221 -5.056 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.787 7.226 -5.317 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.368 6.312 -5.785 1.00 0.00 H new ATOM 0 HD21 ASN A 20 22.769 7.638 -8.914 1.00 0.00 H new ATOM 0 HD22 ASN A 20 23.173 6.481 -7.642 1.00 0.00 H new ATOM 398 N ASP A 21 19.236 6.471 -4.494 1.00 0.00 N ATOM 399 CA ASP A 21 17.903 5.897 -4.562 1.00 0.00 C ATOM 400 C ASP A 21 17.079 6.386 -3.370 1.00 0.00 C ATOM 401 O ASP A 21 16.031 7.006 -3.546 1.00 0.00 O ATOM 402 CB ASP A 21 17.958 4.368 -4.504 1.00 0.00 C ATOM 403 CG ASP A 21 18.709 3.704 -5.659 1.00 0.00 C ATOM 404 OD1 ASP A 21 19.736 4.214 -6.131 1.00 0.00 O ATOM 405 OD2 ASP A 21 18.192 2.600 -6.081 1.00 0.00 O ATOM 0 H ASP A 21 19.946 5.854 -4.100 1.00 0.00 H new ATOM 0 HA ASP A 21 17.451 6.207 -5.504 1.00 0.00 H new ATOM 0 HB2 ASP A 21 18.428 4.072 -3.566 1.00 0.00 H new ATOM 0 HB3 ASP A 21 16.938 3.983 -4.485 1.00 0.00 H new ATOM 411 N ALA A 22 17.585 6.090 -2.181 1.00 0.00 N ATOM 412 CA ALA A 22 16.909 6.493 -0.959 1.00 0.00 C ATOM 413 C ALA A 22 16.677 8.005 -0.984 1.00 0.00 C ATOM 414 O ALA A 22 15.828 8.518 -0.258 1.00 0.00 O ATOM 415 CB ALA A 22 17.734 6.051 0.250 1.00 0.00 C ATOM 0 H ALA A 22 18.455 5.576 -2.038 1.00 0.00 H new ATOM 0 HA ALA A 22 15.934 6.011 -0.883 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.227 6.353 1.166 1.00 0.00 H new ATOM 0 HB2 ALA A 22 17.846 4.967 0.238 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.718 6.518 0.209 1.00 0.00 H new ATOM 421 N ARG A 23 17.447 8.676 -1.830 1.00 0.00 N ATOM 422 CA ARG A 23 17.336 10.119 -1.959 1.00 0.00 C ATOM 423 C ARG A 23 16.354 10.477 -3.077 1.00 0.00 C ATOM 424 O ARG A 23 16.689 11.245 -3.978 1.00 0.00 O ATOM 425 CB ARG A 23 18.695 10.751 -2.261 1.00 0.00 C ATOM 426 CG ARG A 23 18.734 12.212 -1.807 1.00 0.00 C ATOM 427 CD ARG A 23 20.075 12.548 -1.152 1.00 0.00 C ATOM 428 NE ARG A 23 20.414 13.969 -1.390 1.00 0.00 N ATOM 429 CZ ARG A 23 19.997 14.986 -0.607 1.00 0.00 C ATOM 430 NH1 ARG A 23 19.223 14.748 0.472 1.00 0.00 N ATOM 431 NH2 ARG A 23 20.360 16.218 -0.914 1.00 0.00 N ATOM 0 H ARG A 23 18.150 8.247 -2.432 1.00 0.00 H new ATOM 0 HA ARG A 23 16.970 10.510 -1.010 1.00 0.00 H new ATOM 0 HB2 ARG A 23 19.481 10.189 -1.757 1.00 0.00 H new ATOM 0 HB3 ARG A 23 18.897 10.693 -3.331 1.00 0.00 H new ATOM 0 HG2 ARG A 23 18.569 12.867 -2.663 1.00 0.00 H new ATOM 0 HG3 ARG A 23 17.924 12.399 -1.102 1.00 0.00 H new ATOM 0 HD2 ARG A 23 20.025 12.352 -0.081 1.00 0.00 H new ATOM 0 HD3 ARG A 23 20.858 11.906 -1.557 1.00 0.00 H new ATOM 0 HE ARG A 23 20.999 14.193 -2.195 1.00 0.00 H new ATOM 0 HH11 ARG A 23 18.948 13.793 0.702 1.00 0.00 H new ATOM 0 HH12 ARG A 23 18.913 15.523 1.058 1.00 0.00 H new ATOM 0 HH21 ARG A 23 20.946 16.388 -1.731 1.00 0.00 H new ATOM 0 HH22 ARG A 23 20.054 16.999 -0.334 1.00 0.00 H new ATOM 444 N ASP A 24 15.164 9.904 -2.982 1.00 0.00 N ATOM 445 CA ASP A 24 14.131 10.154 -3.974 1.00 0.00 C ATOM 446 C ASP A 24 12.802 10.418 -3.265 1.00 0.00 C ATOM 447 O ASP A 24 12.339 11.557 -3.211 1.00 0.00 O ATOM 448 CB ASP A 24 13.946 8.944 -4.891 1.00 0.00 C ATOM 449 CG ASP A 24 14.766 8.979 -6.182 1.00 0.00 C ATOM 450 OD1 ASP A 24 15.851 8.385 -6.266 1.00 0.00 O ATOM 451 OD2 ASP A 24 14.242 9.661 -7.143 1.00 0.00 O ATOM 0 H ASP A 24 14.891 9.267 -2.233 1.00 0.00 H new ATOM 0 HA ASP A 24 14.435 11.015 -4.569 1.00 0.00 H new ATOM 0 HB2 ASP A 24 14.208 8.043 -4.336 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.891 8.862 -5.151 1.00 0.00 H new ATOM 457 N ILE A 25 12.225 9.348 -2.739 1.00 0.00 N ATOM 458 CA ILE A 25 10.958 9.450 -2.036 1.00 0.00 C ATOM 459 C ILE A 25 10.959 8.486 -0.848 1.00 0.00 C ATOM 460 O ILE A 25 10.845 8.910 0.301 1.00 0.00 O ATOM 461 CB ILE A 25 9.790 9.237 -3.001 1.00 0.00 C ATOM 462 CG1 ILE A 25 10.087 9.860 -4.367 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.482 9.759 -2.404 1.00 0.00 C ATOM 464 CD1 ILE A 25 9.998 11.385 -4.304 1.00 0.00 C ATOM 0 H ILE A 25 12.612 8.405 -2.786 1.00 0.00 H new ATOM 0 HA ILE A 25 10.827 10.454 -1.632 1.00 0.00 H new ATOM 0 HB ILE A 25 9.666 8.165 -3.156 1.00 0.00 H new ATOM 0 HG12 ILE A 25 11.083 9.563 -4.697 1.00 0.00 H new ATOM 0 HG13 ILE A 25 9.380 9.481 -5.105 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.669 9.595 -3.111 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.269 9.229 -1.476 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.575 10.826 -2.200 1.00 0.00 H new ATOM 0 HD11 ILE A 25 10.213 11.803 -5.287 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.994 11.679 -3.997 1.00 0.00 H new ATOM 0 HD13 ILE A 25 10.723 11.762 -3.583 1.00 0.00 H new ATOM 476 N ILE A 26 11.089 7.206 -1.167 1.00 0.00 N ATOM 477 CA ILE A 26 11.106 6.177 -0.140 1.00 0.00 C ATOM 478 C ILE A 26 11.713 4.896 -0.718 1.00 0.00 C ATOM 479 O ILE A 26 11.058 3.856 -0.751 1.00 0.00 O ATOM 480 CB ILE A 26 9.708 5.985 0.449 1.00 0.00 C ATOM 481 CG1 ILE A 26 9.382 7.087 1.459 1.00 0.00 C ATOM 482 CG2 ILE A 26 9.556 4.588 1.055 1.00 0.00 C ATOM 483 CD1 ILE A 26 8.495 8.163 0.828 1.00 0.00 C ATOM 0 H ILE A 26 11.183 6.858 -2.121 1.00 0.00 H new ATOM 0 HA ILE A 26 11.738 6.481 0.694 1.00 0.00 H new ATOM 0 HB ILE A 26 8.982 6.066 -0.360 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.878 6.655 2.324 1.00 0.00 H new ATOM 0 HG13 ILE A 26 10.306 7.538 1.821 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.553 4.477 1.467 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.716 3.837 0.282 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.291 4.454 1.849 1.00 0.00 H new ATOM 0 HD11 ILE A 26 8.278 8.935 1.567 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.012 8.609 -0.021 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.562 7.713 0.489 1.00 0.00 H new ATOM 495 N GLN A 27 12.956 5.015 -1.159 1.00 0.00 N ATOM 496 CA GLN A 27 13.657 3.880 -1.734 1.00 0.00 C ATOM 497 C GLN A 27 12.659 2.884 -2.326 1.00 0.00 C ATOM 498 O GLN A 27 12.733 1.688 -2.050 1.00 0.00 O ATOM 499 CB GLN A 27 14.555 3.206 -0.694 1.00 0.00 C ATOM 500 CG GLN A 27 15.131 1.895 -1.234 1.00 0.00 C ATOM 501 CD GLN A 27 16.564 1.682 -0.741 1.00 0.00 C ATOM 502 OE1 GLN A 27 16.960 2.149 0.314 1.00 0.00 O ATOM 503 NE2 GLN A 27 17.315 0.953 -1.561 1.00 0.00 N ATOM 0 H GLN A 27 13.496 5.880 -1.130 1.00 0.00 H new ATOM 0 HA GLN A 27 14.298 4.243 -2.538 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.368 3.879 -0.419 1.00 0.00 H new ATOM 0 HB3 GLN A 27 13.983 3.010 0.213 1.00 0.00 H new ATOM 0 HG2 GLN A 27 14.506 1.061 -0.917 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.116 1.908 -2.324 1.00 0.00 H new ATOM 0 HE21 GLN A 27 16.920 0.593 -2.429 1.00 0.00 H new ATOM 0 HE22 GLN A 27 18.286 0.754 -1.322 1.00 0.00 H new ATOM 512 N ARG A 28 11.749 3.414 -3.130 1.00 0.00 N ATOM 513 CA ARG A 28 10.736 2.586 -3.764 1.00 0.00 C ATOM 514 C ARG A 28 9.844 3.437 -4.669 1.00 0.00 C ATOM 515 O ARG A 28 9.953 3.371 -5.892 1.00 0.00 O ATOM 516 CB ARG A 28 9.868 1.882 -2.719 1.00 0.00 C ATOM 517 CG ARG A 28 8.412 1.797 -3.183 1.00 0.00 C ATOM 518 CD ARG A 28 7.717 0.573 -2.586 1.00 0.00 C ATOM 519 NE ARG A 28 6.358 0.435 -3.155 1.00 0.00 N ATOM 520 CZ ARG A 28 5.439 -0.453 -2.715 1.00 0.00 C ATOM 521 NH1 ARG A 28 5.727 -1.288 -1.696 1.00 0.00 N ATOM 522 NH2 ARG A 28 4.255 -0.489 -3.297 1.00 0.00 N ATOM 0 H ARG A 28 11.692 4.407 -3.357 1.00 0.00 H new ATOM 0 HA ARG A 28 11.250 1.832 -4.361 1.00 0.00 H new ATOM 0 HB2 ARG A 28 10.254 0.879 -2.536 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.921 2.422 -1.773 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.880 2.701 -2.889 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.376 1.745 -4.271 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.300 -0.324 -2.794 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.658 0.671 -1.502 1.00 0.00 H new ATOM 0 HE ARG A 28 6.099 1.048 -3.928 1.00 0.00 H new ATOM 0 HH11 ARG A 28 6.644 -1.252 -1.251 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.028 -1.955 -1.370 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.045 0.147 -4.066 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.550 -1.153 -2.978 1.00 0.00 H new ATOM 535 N MET A 29 8.982 4.217 -4.032 1.00 0.00 N ATOM 536 CA MET A 29 8.071 5.079 -4.765 1.00 0.00 C ATOM 537 C MET A 29 8.738 5.634 -6.025 1.00 0.00 C ATOM 538 O MET A 29 8.055 6.054 -6.959 1.00 0.00 O ATOM 539 CB MET A 29 7.632 6.238 -3.866 1.00 0.00 C ATOM 540 CG MET A 29 7.816 5.886 -2.389 1.00 0.00 C ATOM 541 SD MET A 29 6.826 6.973 -1.376 1.00 0.00 S ATOM 542 CE MET A 29 5.397 5.936 -1.114 1.00 0.00 C ATOM 0 H MET A 29 8.896 4.270 -3.017 1.00 0.00 H new ATOM 0 HA MET A 29 7.204 4.491 -5.065 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.212 7.129 -4.106 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.586 6.477 -4.059 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.527 4.849 -2.215 1.00 0.00 H new ATOM 0 HG3 MET A 29 8.867 5.975 -2.113 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.672 6.465 -0.495 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.944 5.691 -2.075 1.00 0.00 H new ATOM 0 HE3 MET A 29 5.701 5.018 -0.612 1.00 0.00 H new ATOM 552 N HIS A 30 10.062 5.620 -6.011 1.00 0.00 N ATOM 553 CA HIS A 30 10.827 6.116 -7.143 1.00 0.00 C ATOM 554 C HIS A 30 10.565 5.237 -8.367 1.00 0.00 C ATOM 555 O HIS A 30 10.575 5.721 -9.497 1.00 0.00 O ATOM 556 CB HIS A 30 12.314 6.215 -6.791 1.00 0.00 C ATOM 557 CG HIS A 30 12.588 6.348 -5.313 1.00 0.00 C ATOM 558 ND1 HIS A 30 13.670 5.748 -4.694 1.00 0.00 N ATOM 559 CD2 HIS A 30 11.910 7.019 -4.338 1.00 0.00 C ATOM 560 CE1 HIS A 30 13.635 6.050 -3.405 1.00 0.00 C ATOM 561 NE2 HIS A 30 12.543 6.836 -3.185 1.00 0.00 N ATOM 0 H HIS A 30 10.625 5.273 -5.234 1.00 0.00 H new ATOM 0 HA HIS A 30 10.502 7.127 -7.390 1.00 0.00 H new ATOM 0 HB2 HIS A 30 12.825 5.329 -7.166 1.00 0.00 H new ATOM 0 HB3 HIS A 30 12.743 7.073 -7.308 1.00 0.00 H new ATOM 0 HD1 HIS A 30 14.375 5.171 -5.153 1.00 0.00 H new ATOM 0 HD2 HIS A 30 11.011 7.600 -4.480 1.00 0.00 H new ATOM 0 HE1 HIS A 30 14.347 5.730 -2.659 1.00 0.00 H new ATOM 569 N LEU A 31 10.335 3.960 -8.099 1.00 0.00 N ATOM 570 CA LEU A 31 10.069 3.009 -9.165 1.00 0.00 C ATOM 571 C LEU A 31 8.914 3.524 -10.027 1.00 0.00 C ATOM 572 O LEU A 31 8.467 4.657 -9.859 1.00 0.00 O ATOM 573 CB LEU A 31 9.831 1.611 -8.588 1.00 0.00 C ATOM 574 CG LEU A 31 8.397 1.301 -8.153 1.00 0.00 C ATOM 575 CD1 LEU A 31 7.642 2.584 -7.799 1.00 0.00 C ATOM 576 CD2 LEU A 31 7.667 0.480 -9.218 1.00 0.00 C ATOM 0 H LEU A 31 10.327 3.562 -7.160 1.00 0.00 H new ATOM 0 HA LEU A 31 10.937 2.916 -9.818 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.130 0.875 -9.335 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.487 1.478 -7.728 1.00 0.00 H new ATOM 0 HG LEU A 31 8.437 0.692 -7.250 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.626 2.336 -7.493 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.153 3.093 -6.982 1.00 0.00 H new ATOM 0 HD13 LEU A 31 7.609 3.239 -8.670 1.00 0.00 H new ATOM 0 HD21 LEU A 31 6.650 0.273 -8.884 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.635 1.041 -10.152 1.00 0.00 H new ATOM 0 HD23 LEU A 31 8.195 -0.460 -9.378 1.00 0.00 H new ATOM 588 N ARG A 32 8.464 2.665 -10.930 1.00 0.00 N ATOM 589 CA ARG A 32 7.370 3.019 -11.818 1.00 0.00 C ATOM 590 C ARG A 32 7.105 1.885 -12.811 1.00 0.00 C ATOM 591 O ARG A 32 6.551 2.114 -13.886 1.00 0.00 O ATOM 592 CB ARG A 32 7.681 4.302 -12.590 1.00 0.00 C ATOM 593 CG ARG A 32 8.368 3.989 -13.921 1.00 0.00 C ATOM 594 CD ARG A 32 9.427 2.898 -13.748 1.00 0.00 C ATOM 595 NE ARG A 32 10.685 3.304 -14.413 1.00 0.00 N ATOM 596 CZ ARG A 32 11.598 2.437 -14.900 1.00 0.00 C ATOM 597 NH1 ARG A 32 11.401 1.105 -14.798 1.00 0.00 N ATOM 598 NH2 ARG A 32 12.688 2.910 -15.475 1.00 0.00 N ATOM 0 H ARG A 32 8.837 1.725 -11.066 1.00 0.00 H new ATOM 0 HA ARG A 32 6.484 3.184 -11.205 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.758 4.853 -12.774 1.00 0.00 H new ATOM 0 HB3 ARG A 32 8.322 4.946 -11.988 1.00 0.00 H new ATOM 0 HG2 ARG A 32 7.625 3.667 -14.651 1.00 0.00 H new ATOM 0 HG3 ARG A 32 8.833 4.892 -14.316 1.00 0.00 H new ATOM 0 HD2 ARG A 32 9.607 2.720 -12.688 1.00 0.00 H new ATOM 0 HD3 ARG A 32 9.068 1.960 -14.172 1.00 0.00 H new ATOM 0 HE ARG A 32 10.874 4.302 -14.509 1.00 0.00 H new ATOM 0 HH11 ARG A 32 10.557 0.747 -14.350 1.00 0.00 H new ATOM 0 HH12 ARG A 32 12.096 0.457 -15.169 1.00 0.00 H new ATOM 0 HH21 ARG A 32 12.831 3.917 -15.546 1.00 0.00 H new ATOM 0 HH22 ARG A 32 13.387 2.268 -15.848 1.00 0.00 H new ATOM 611 N GLN A 33 7.514 0.689 -12.417 1.00 0.00 N ATOM 612 CA GLN A 33 7.327 -0.481 -13.260 1.00 0.00 C ATOM 613 C GLN A 33 5.841 -0.827 -13.365 1.00 0.00 C ATOM 614 O GLN A 33 5.457 -1.695 -14.148 1.00 0.00 O ATOM 615 CB GLN A 33 8.132 -1.671 -12.732 1.00 0.00 C ATOM 616 CG GLN A 33 9.586 -1.600 -13.200 1.00 0.00 C ATOM 617 CD GLN A 33 10.432 -0.763 -12.238 1.00 0.00 C ATOM 618 OE1 GLN A 33 11.380 -1.237 -11.633 1.00 0.00 O ATOM 619 NE2 GLN A 33 10.038 0.502 -12.131 1.00 0.00 N ATOM 0 H GLN A 33 7.974 0.504 -11.526 1.00 0.00 H new ATOM 0 HA GLN A 33 7.697 -0.249 -14.259 1.00 0.00 H new ATOM 0 HB2 GLN A 33 8.097 -1.684 -11.643 1.00 0.00 H new ATOM 0 HB3 GLN A 33 7.680 -2.601 -13.076 1.00 0.00 H new ATOM 0 HG2 GLN A 33 9.998 -2.606 -13.271 1.00 0.00 H new ATOM 0 HG3 GLN A 33 9.629 -1.167 -14.199 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.236 0.833 -12.667 1.00 0.00 H new ATOM 0 HE22 GLN A 33 10.538 1.141 -11.513 1.00 0.00 H new ATOM 628 N TYR A 34 5.045 -0.131 -12.566 1.00 0.00 N ATOM 629 CA TYR A 34 3.610 -0.355 -12.560 1.00 0.00 C ATOM 630 C TYR A 34 2.959 0.223 -13.819 1.00 0.00 C ATOM 631 O TYR A 34 1.745 0.131 -13.993 1.00 0.00 O ATOM 632 CB TYR A 34 3.073 0.389 -11.336 1.00 0.00 C ATOM 633 CG TYR A 34 3.089 -0.437 -10.048 1.00 0.00 C ATOM 634 CD1 TYR A 34 2.458 -1.664 -10.008 1.00 0.00 C ATOM 635 CD2 TYR A 34 3.735 0.044 -8.927 1.00 0.00 C ATOM 636 CE1 TYR A 34 2.474 -2.442 -8.795 1.00 0.00 C ATOM 637 CE2 TYR A 34 3.752 -0.734 -7.716 1.00 0.00 C ATOM 638 CZ TYR A 34 3.120 -1.938 -7.710 1.00 0.00 C ATOM 639 OH TYR A 34 3.135 -2.673 -6.565 1.00 0.00 O ATOM 0 H TYR A 34 5.367 0.588 -11.918 1.00 0.00 H new ATOM 0 HA TYR A 34 3.388 -1.422 -12.532 1.00 0.00 H new ATOM 0 HB2 TYR A 34 3.665 1.292 -11.184 1.00 0.00 H new ATOM 0 HB3 TYR A 34 2.051 0.709 -11.538 1.00 0.00 H new ATOM 0 HD1 TYR A 34 1.953 -2.041 -10.885 1.00 0.00 H new ATOM 0 HD2 TYR A 34 4.228 1.004 -8.958 1.00 0.00 H new ATOM 0 HE1 TYR A 34 1.984 -3.403 -8.749 1.00 0.00 H new ATOM 0 HE2 TYR A 34 4.255 -0.370 -6.832 1.00 0.00 H new ATOM 0 HH TYR A 34 3.633 -2.190 -5.873 1.00 0.00 H new ATOM 649 N GLU A 35 3.797 0.804 -14.665 1.00 0.00 N ATOM 650 CA GLU A 35 3.319 1.397 -15.902 1.00 0.00 C ATOM 651 C GLU A 35 2.590 0.349 -16.746 1.00 0.00 C ATOM 652 O GLU A 35 2.078 -0.634 -16.213 1.00 0.00 O ATOM 653 CB GLU A 35 4.469 2.030 -16.688 1.00 0.00 C ATOM 654 CG GLU A 35 4.048 3.370 -17.294 1.00 0.00 C ATOM 655 CD GLU A 35 5.225 4.348 -17.333 1.00 0.00 C ATOM 656 OE1 GLU A 35 5.486 5.043 -16.341 1.00 0.00 O ATOM 657 OE2 GLU A 35 5.878 4.369 -18.444 1.00 0.00 O ATOM 0 H GLU A 35 4.804 0.877 -14.518 1.00 0.00 H new ATOM 0 HA GLU A 35 2.614 2.190 -15.653 1.00 0.00 H new ATOM 0 HB2 GLU A 35 5.326 2.178 -16.030 1.00 0.00 H new ATOM 0 HB3 GLU A 35 4.788 1.353 -17.480 1.00 0.00 H new ATOM 0 HG2 GLU A 35 3.667 3.213 -18.303 1.00 0.00 H new ATOM 0 HG3 GLU A 35 3.234 3.798 -16.709 1.00 0.00 H new ATOM 665 N LEU A 36 2.567 0.595 -18.047 1.00 0.00 N ATOM 666 CA LEU A 36 1.910 -0.315 -18.970 1.00 0.00 C ATOM 667 C LEU A 36 2.116 -1.755 -18.493 1.00 0.00 C ATOM 668 O LEU A 36 1.242 -2.602 -18.668 1.00 0.00 O ATOM 669 CB LEU A 36 2.389 -0.067 -20.401 1.00 0.00 C ATOM 670 CG LEU A 36 3.842 -0.446 -20.697 1.00 0.00 C ATOM 671 CD1 LEU A 36 3.914 -1.642 -21.647 1.00 0.00 C ATOM 672 CD2 LEU A 36 4.625 0.757 -21.230 1.00 0.00 C ATOM 0 H LEU A 36 2.993 1.412 -18.485 1.00 0.00 H new ATOM 0 HA LEU A 36 0.835 -0.133 -18.983 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.743 -0.623 -21.081 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.256 0.991 -20.629 1.00 0.00 H new ATOM 0 HG LEU A 36 4.313 -0.749 -19.762 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.957 -1.890 -21.841 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.415 -2.498 -21.193 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.420 -1.391 -22.586 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.654 0.461 -21.432 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.162 1.113 -22.150 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.616 1.555 -20.487 1.00 0.00 H new ATOM 684 N LEU A 37 3.279 -1.987 -17.900 1.00 0.00 N ATOM 685 CA LEU A 37 3.610 -3.308 -17.397 1.00 0.00 C ATOM 686 C LEU A 37 2.354 -3.959 -16.814 1.00 0.00 C ATOM 687 O LEU A 37 2.427 -4.673 -15.815 1.00 0.00 O ATOM 688 CB LEU A 37 4.776 -3.228 -16.409 1.00 0.00 C ATOM 689 CG LEU A 37 6.064 -3.938 -16.830 1.00 0.00 C ATOM 690 CD1 LEU A 37 7.186 -3.683 -15.823 1.00 0.00 C ATOM 691 CD2 LEU A 37 5.819 -5.433 -17.050 1.00 0.00 C ATOM 0 H LEU A 37 4.002 -1.282 -17.757 1.00 0.00 H new ATOM 0 HA LEU A 37 3.953 -3.949 -18.209 1.00 0.00 H new ATOM 0 HB2 LEU A 37 5.005 -2.177 -16.233 1.00 0.00 H new ATOM 0 HB3 LEU A 37 4.449 -3.647 -15.457 1.00 0.00 H new ATOM 0 HG LEU A 37 6.388 -3.521 -17.784 1.00 0.00 H new ATOM 0 HD11 LEU A 37 8.090 -4.199 -16.147 1.00 0.00 H new ATOM 0 HD12 LEU A 37 7.382 -2.613 -15.760 1.00 0.00 H new ATOM 0 HD13 LEU A 37 6.887 -4.055 -14.843 1.00 0.00 H new ATOM 0 HD21 LEU A 37 6.750 -5.914 -17.349 1.00 0.00 H new ATOM 0 HD22 LEU A 37 5.459 -5.883 -16.125 1.00 0.00 H new ATOM 0 HD23 LEU A 37 5.073 -5.568 -17.834 1.00 0.00 H new