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= -0.0791 K(o=-0.079,f=-1.4) USER MOD Single : A 27 GLN : amide:sc= -2.23 K(o=-2.2,f=-6.2!) USER MOD Single : A 29 MET CE :methyl -144:sc= -0.148 (180deg=-1.02) USER MOD Single : A 30 HIS : no HD1:sc= -8.56! C(o=-8.6!,f=-12!) USER MOD Single : A 33 GLN : amide:sc= -9.65! C(o=-9.7!,f=-4.1!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 325 N ARG A 17 25.386 4.072 -3.794 1.00 0.00 N ATOM 326 CA ARG A 17 24.304 4.090 -4.763 1.00 0.00 C ATOM 327 C ARG A 17 22.951 4.082 -4.048 1.00 0.00 C ATOM 328 O ARG A 17 22.029 4.791 -4.448 1.00 0.00 O ATOM 329 CB ARG A 17 24.385 2.883 -5.700 1.00 0.00 C ATOM 330 CG ARG A 17 25.737 2.832 -6.413 1.00 0.00 C ATOM 331 CD ARG A 17 25.626 3.372 -7.840 1.00 0.00 C ATOM 332 NE ARG A 17 26.569 2.655 -8.728 1.00 0.00 N ATOM 333 CZ ARG A 17 27.068 3.167 -9.873 1.00 0.00 C ATOM 334 NH1 ARG A 17 26.716 4.404 -10.280 1.00 0.00 N ATOM 335 NH2 ARG A 17 27.904 2.438 -10.589 1.00 0.00 N ATOM 0 HA ARG A 17 24.402 5.001 -5.353 1.00 0.00 H new ATOM 0 HB2 ARG A 17 24.235 1.966 -5.131 1.00 0.00 H new ATOM 0 HB3 ARG A 17 23.583 2.936 -6.437 1.00 0.00 H new ATOM 0 HG2 ARG A 17 26.468 3.417 -5.855 1.00 0.00 H new ATOM 0 HG3 ARG A 17 26.101 1.805 -6.437 1.00 0.00 H new ATOM 0 HD2 ARG A 17 24.606 3.251 -8.205 1.00 0.00 H new ATOM 0 HD3 ARG A 17 25.844 4.440 -7.851 1.00 0.00 H new ATOM 0 HE ARG A 17 26.860 1.715 -8.458 1.00 0.00 H new ATOM 0 HH11 ARG A 17 26.068 4.960 -9.721 1.00 0.00 H new ATOM 0 HH12 ARG A 17 27.098 4.784 -11.146 1.00 0.00 H new ATOM 0 HH21 ARG A 17 28.164 1.503 -10.274 1.00 0.00 H new ATOM 0 HH22 ARG A 17 28.290 2.810 -11.457 1.00 0.00 H new ATOM 348 N VAL A 18 22.876 3.272 -3.001 1.00 0.00 N ATOM 349 CA VAL A 18 21.651 3.164 -2.227 1.00 0.00 C ATOM 350 C VAL A 18 21.181 4.563 -1.825 1.00 0.00 C ATOM 351 O VAL A 18 20.028 4.923 -2.056 1.00 0.00 O ATOM 352 CB VAL A 18 21.872 2.239 -1.028 1.00 0.00 C ATOM 353 CG1 VAL A 18 22.930 2.811 -0.081 1.00 0.00 C ATOM 354 CG2 VAL A 18 20.559 1.979 -0.288 1.00 0.00 C ATOM 0 H VAL A 18 23.643 2.685 -2.671 1.00 0.00 H new ATOM 0 HA VAL A 18 20.858 2.716 -2.826 1.00 0.00 H new ATOM 0 HB VAL A 18 22.240 1.285 -1.405 1.00 0.00 H new ATOM 0 HG11 VAL A 18 23.068 2.134 0.762 1.00 0.00 H new ATOM 0 HG12 VAL A 18 23.874 2.922 -0.615 1.00 0.00 H new ATOM 0 HG13 VAL A 18 22.603 3.784 0.285 1.00 0.00 H new ATOM 0 HG21 VAL A 18 20.744 1.319 0.560 1.00 0.00 H new ATOM 0 HG22 VAL A 18 20.150 2.924 0.070 1.00 0.00 H new ATOM 0 HG23 VAL A 18 19.846 1.509 -0.966 1.00 0.00 H new ATOM 364 N PHE A 19 22.096 5.312 -1.230 1.00 0.00 N ATOM 365 CA PHE A 19 21.789 6.664 -0.794 1.00 0.00 C ATOM 366 C PHE A 19 21.102 7.456 -1.908 1.00 0.00 C ATOM 367 O PHE A 19 20.410 8.437 -1.640 1.00 0.00 O ATOM 368 CB PHE A 19 23.120 7.337 -0.452 1.00 0.00 C ATOM 369 CG PHE A 19 24.031 6.495 0.445 1.00 0.00 C ATOM 370 CD1 PHE A 19 23.505 5.803 1.490 1.00 0.00 C ATOM 371 CD2 PHE A 19 25.367 6.439 0.195 1.00 0.00 C ATOM 372 CE1 PHE A 19 24.350 5.022 2.323 1.00 0.00 C ATOM 373 CE2 PHE A 19 26.212 5.658 1.028 1.00 0.00 C ATOM 374 CZ PHE A 19 25.686 4.966 2.073 1.00 0.00 C ATOM 0 H PHE A 19 23.051 5.009 -1.039 1.00 0.00 H new ATOM 0 HA PHE A 19 21.116 6.635 0.063 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.649 7.565 -1.378 1.00 0.00 H new ATOM 0 HB3 PHE A 19 22.918 8.287 0.042 1.00 0.00 H new ATOM 0 HD1 PHE A 19 22.444 5.847 1.687 1.00 0.00 H new ATOM 0 HD2 PHE A 19 25.785 6.988 -0.636 1.00 0.00 H new ATOM 0 HE1 PHE A 19 23.932 4.473 3.154 1.00 0.00 H new ATOM 0 HE2 PHE A 19 27.273 5.614 0.831 1.00 0.00 H new ATOM 0 HZ PHE A 19 26.329 4.371 2.705 1.00 0.00 H new ATOM 384 N ASN A 20 21.317 7.002 -3.134 1.00 0.00 N ATOM 385 CA ASN A 20 20.728 7.656 -4.289 1.00 0.00 C ATOM 386 C ASN A 20 19.216 7.421 -4.286 1.00 0.00 C ATOM 387 O ASN A 20 18.437 8.373 -4.271 1.00 0.00 O ATOM 388 CB ASN A 20 21.292 7.087 -5.592 1.00 0.00 C ATOM 389 CG ASN A 20 21.225 8.121 -6.717 1.00 0.00 C ATOM 390 OD1 ASN A 20 20.690 9.208 -6.566 1.00 0.00 O ATOM 391 ND2 ASN A 20 21.797 7.726 -7.850 1.00 0.00 N ATOM 0 H ASN A 20 21.892 6.188 -3.352 1.00 0.00 H new ATOM 0 HA ASN A 20 20.961 8.719 -4.230 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.326 6.777 -5.440 1.00 0.00 H new ATOM 0 HB3 ASN A 20 20.731 6.197 -5.877 1.00 0.00 H new ATOM 0 HD21 ASN A 20 21.806 8.346 -8.660 1.00 0.00 H new ATOM 0 HD22 ASN A 20 22.227 6.803 -7.909 1.00 0.00 H new ATOM 398 N ASP A 21 18.847 6.149 -4.300 1.00 0.00 N ATOM 399 CA ASP A 21 17.442 5.777 -4.299 1.00 0.00 C ATOM 400 C ASP A 21 16.721 6.529 -3.179 1.00 0.00 C ATOM 401 O ASP A 21 15.729 7.213 -3.424 1.00 0.00 O ATOM 402 CB ASP A 21 17.270 4.277 -4.050 1.00 0.00 C ATOM 403 CG ASP A 21 17.159 3.421 -5.312 1.00 0.00 C ATOM 404 OD1 ASP A 21 16.874 3.929 -6.406 1.00 0.00 O ATOM 405 OD2 ASP A 21 17.384 2.162 -5.138 1.00 0.00 O ATOM 0 H ASP A 21 19.496 5.363 -4.312 1.00 0.00 H new ATOM 0 HA ASP A 21 17.025 6.031 -5.274 1.00 0.00 H new ATOM 0 HB2 ASP A 21 18.116 3.922 -3.462 1.00 0.00 H new ATOM 0 HB3 ASP A 21 16.376 4.124 -3.446 1.00 0.00 H new ATOM 411 N ALA A 22 17.247 6.376 -1.972 1.00 0.00 N ATOM 412 CA ALA A 22 16.666 7.033 -0.813 1.00 0.00 C ATOM 413 C ALA A 22 16.548 8.533 -1.088 1.00 0.00 C ATOM 414 O ALA A 22 15.768 9.227 -0.437 1.00 0.00 O ATOM 415 CB ALA A 22 17.516 6.732 0.423 1.00 0.00 C ATOM 0 H ALA A 22 18.069 5.807 -1.772 1.00 0.00 H new ATOM 0 HA ALA A 22 15.663 6.654 -0.619 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.081 7.224 1.293 1.00 0.00 H new ATOM 0 HB2 ALA A 22 17.544 5.656 0.592 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.530 7.101 0.266 1.00 0.00 H new ATOM 421 N ARG A 23 17.332 8.989 -2.054 1.00 0.00 N ATOM 422 CA ARG A 23 17.324 10.394 -2.424 1.00 0.00 C ATOM 423 C ARG A 23 16.283 10.651 -3.515 1.00 0.00 C ATOM 424 O ARG A 23 16.598 11.226 -4.556 1.00 0.00 O ATOM 425 CB ARG A 23 18.699 10.840 -2.925 1.00 0.00 C ATOM 426 CG ARG A 23 18.913 12.335 -2.683 1.00 0.00 C ATOM 427 CD ARG A 23 20.205 12.584 -1.901 1.00 0.00 C ATOM 428 NE ARG A 23 20.629 13.993 -2.062 1.00 0.00 N ATOM 429 CZ ARG A 23 21.747 14.514 -1.512 1.00 0.00 C ATOM 430 NH1 ARG A 23 22.562 13.746 -0.759 1.00 0.00 N ATOM 431 NH2 ARG A 23 22.030 15.787 -1.722 1.00 0.00 N ATOM 0 H ARG A 23 17.977 8.410 -2.592 1.00 0.00 H new ATOM 0 HA ARG A 23 17.070 10.969 -1.533 1.00 0.00 H new ATOM 0 HB2 ARG A 23 19.477 10.271 -2.417 1.00 0.00 H new ATOM 0 HB3 ARG A 23 18.790 10.624 -3.989 1.00 0.00 H new ATOM 0 HG2 ARG A 23 18.955 12.859 -3.638 1.00 0.00 H new ATOM 0 HG3 ARG A 23 18.066 12.743 -2.132 1.00 0.00 H new ATOM 0 HD2 ARG A 23 20.050 12.360 -0.846 1.00 0.00 H new ATOM 0 HD3 ARG A 23 20.990 11.916 -2.257 1.00 0.00 H new ATOM 0 HE ARG A 23 20.040 14.609 -2.623 1.00 0.00 H new ATOM 0 HH11 ARG A 23 22.336 12.764 -0.602 1.00 0.00 H new ATOM 0 HH12 ARG A 23 23.404 14.148 -0.347 1.00 0.00 H new ATOM 0 HH21 ARG A 23 21.408 16.360 -2.292 1.00 0.00 H new ATOM 0 HH22 ARG A 23 22.870 16.197 -1.314 1.00 0.00 H new ATOM 444 N ASP A 24 15.063 10.212 -3.240 1.00 0.00 N ATOM 445 CA ASP A 24 13.974 10.387 -4.186 1.00 0.00 C ATOM 446 C ASP A 24 12.692 10.728 -3.424 1.00 0.00 C ATOM 447 O ASP A 24 12.304 11.891 -3.345 1.00 0.00 O ATOM 448 CB ASP A 24 13.724 9.104 -4.982 1.00 0.00 C ATOM 449 CG ASP A 24 14.533 8.976 -6.274 1.00 0.00 C ATOM 450 OD1 ASP A 24 15.660 8.460 -6.274 1.00 0.00 O ATOM 451 OD2 ASP A 24 13.953 9.440 -7.328 1.00 0.00 O ATOM 0 H ASP A 24 14.805 9.736 -2.376 1.00 0.00 H new ATOM 0 HA ASP A 24 14.248 11.189 -4.871 1.00 0.00 H new ATOM 0 HB2 ASP A 24 13.949 8.249 -4.344 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.664 9.048 -5.228 1.00 0.00 H new ATOM 457 N ILE A 25 12.070 9.690 -2.882 1.00 0.00 N ATOM 458 CA ILE A 25 10.841 9.866 -2.128 1.00 0.00 C ATOM 459 C ILE A 25 10.802 8.854 -0.981 1.00 0.00 C ATOM 460 O ILE A 25 10.828 9.235 0.188 1.00 0.00 O ATOM 461 CB ILE A 25 9.627 9.789 -3.058 1.00 0.00 C ATOM 462 CG1 ILE A 25 9.903 10.507 -4.380 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.372 10.322 -2.365 1.00 0.00 C ATOM 464 CD1 ILE A 25 9.891 12.026 -4.191 1.00 0.00 C ATOM 0 H ILE A 25 12.394 8.725 -2.950 1.00 0.00 H new ATOM 0 HA ILE A 25 10.808 10.859 -1.679 1.00 0.00 H new ATOM 0 HB ILE A 25 9.443 8.741 -3.295 1.00 0.00 H new ATOM 0 HG12 ILE A 25 10.870 10.193 -4.774 1.00 0.00 H new ATOM 0 HG13 ILE A 25 9.152 10.222 -5.117 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.524 10.256 -3.047 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.168 9.728 -1.474 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.528 11.362 -2.079 1.00 0.00 H new ATOM 0 HD11 ILE A 25 10.090 12.513 -5.146 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.915 12.339 -3.820 1.00 0.00 H new ATOM 0 HD13 ILE A 25 10.660 12.309 -3.472 1.00 0.00 H new ATOM 476 N ILE A 26 10.739 7.585 -1.356 1.00 0.00 N ATOM 477 CA ILE A 26 10.696 6.515 -0.373 1.00 0.00 C ATOM 478 C ILE A 26 11.513 5.327 -0.883 1.00 0.00 C ATOM 479 O ILE A 26 11.263 4.186 -0.496 1.00 0.00 O ATOM 480 CB ILE A 26 9.249 6.163 -0.027 1.00 0.00 C ATOM 481 CG1 ILE A 26 8.345 7.394 -0.132 1.00 0.00 C ATOM 482 CG2 ILE A 26 9.159 5.503 1.350 1.00 0.00 C ATOM 483 CD1 ILE A 26 8.607 8.368 1.018 1.00 0.00 C ATOM 0 H ILE A 26 10.717 7.273 -2.327 1.00 0.00 H new ATOM 0 HA ILE A 26 11.153 6.838 0.562 1.00 0.00 H new ATOM 0 HB ILE A 26 8.891 5.436 -0.756 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.517 7.896 -1.084 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.300 7.084 -0.120 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.119 5.263 1.571 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.751 4.588 1.354 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.542 6.187 2.107 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.951 9.233 0.919 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.410 7.871 1.968 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.646 8.695 0.988 1.00 0.00 H new ATOM 495 N GLN A 27 12.473 5.634 -1.743 1.00 0.00 N ATOM 496 CA GLN A 27 13.328 4.606 -2.310 1.00 0.00 C ATOM 497 C GLN A 27 12.480 3.500 -2.942 1.00 0.00 C ATOM 498 O GLN A 27 12.901 2.346 -2.998 1.00 0.00 O ATOM 499 CB GLN A 27 14.274 4.034 -1.251 1.00 0.00 C ATOM 500 CG GLN A 27 14.972 2.773 -1.764 1.00 0.00 C ATOM 501 CD GLN A 27 16.388 2.661 -1.195 1.00 0.00 C ATOM 502 OE1 GLN A 27 17.365 2.533 -1.916 1.00 0.00 O ATOM 503 NE2 GLN A 27 16.444 2.717 0.132 1.00 0.00 N ATOM 0 H GLN A 27 12.677 6.581 -2.061 1.00 0.00 H new ATOM 0 HA GLN A 27 13.940 5.059 -3.090 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.019 4.782 -0.981 1.00 0.00 H new ATOM 0 HB3 GLN A 27 13.714 3.801 -0.345 1.00 0.00 H new ATOM 0 HG2 GLN A 27 14.393 1.893 -1.484 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.014 2.794 -2.853 1.00 0.00 H new ATOM 0 HE21 GLN A 27 15.587 2.825 0.675 1.00 0.00 H new ATOM 0 HE22 GLN A 27 17.344 2.652 0.608 1.00 0.00 H new ATOM 512 N ARG A 28 11.302 3.893 -3.404 1.00 0.00 N ATOM 513 CA ARG A 28 10.391 2.950 -4.029 1.00 0.00 C ATOM 514 C ARG A 28 9.274 3.695 -4.762 1.00 0.00 C ATOM 515 O ARG A 28 9.386 3.971 -5.955 1.00 0.00 O ATOM 516 CB ARG A 28 9.773 2.009 -2.993 1.00 0.00 C ATOM 517 CG ARG A 28 8.403 1.508 -3.455 1.00 0.00 C ATOM 518 CD ARG A 28 8.202 0.039 -3.079 1.00 0.00 C ATOM 519 NE ARG A 28 6.872 -0.423 -3.536 1.00 0.00 N ATOM 520 CZ ARG A 28 6.597 -0.804 -4.802 1.00 0.00 C ATOM 521 NH1 ARG A 28 7.559 -0.782 -5.749 1.00 0.00 N ATOM 522 NH2 ARG A 28 5.373 -1.198 -5.101 1.00 0.00 N ATOM 0 H ARG A 28 10.958 4.852 -3.358 1.00 0.00 H new ATOM 0 HA ARG A 28 10.966 2.359 -4.742 1.00 0.00 H new ATOM 0 HB2 ARG A 28 10.437 1.161 -2.825 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.672 2.528 -2.040 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.618 2.114 -3.002 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.314 1.626 -4.535 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.983 -0.571 -3.532 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.288 -0.084 -1.999 1.00 0.00 H new ATOM 0 HE ARG A 28 6.116 -0.456 -2.852 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.502 -0.476 -5.511 1.00 0.00 H new ATOM 0 HH12 ARG A 28 7.342 -1.072 -6.703 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.651 -1.211 -4.380 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.149 -1.489 -6.053 1.00 0.00 H new ATOM 535 N MET A 29 8.223 4.003 -4.015 1.00 0.00 N ATOM 536 CA MET A 29 7.087 4.712 -4.578 1.00 0.00 C ATOM 537 C MET A 29 7.549 5.850 -5.492 1.00 0.00 C ATOM 538 O MET A 29 6.760 6.386 -6.268 1.00 0.00 O ATOM 539 CB MET A 29 6.228 5.281 -3.447 1.00 0.00 C ATOM 540 CG MET A 29 7.092 5.661 -2.242 1.00 0.00 C ATOM 541 SD MET A 29 6.584 4.728 -0.808 1.00 0.00 S ATOM 542 CE MET A 29 4.885 5.255 -0.680 1.00 0.00 C ATOM 0 H MET A 29 8.135 3.774 -3.025 1.00 0.00 H new ATOM 0 HA MET A 29 6.502 4.009 -5.171 1.00 0.00 H new ATOM 0 HB2 MET A 29 5.687 6.158 -3.802 1.00 0.00 H new ATOM 0 HB3 MET A 29 5.482 4.546 -3.147 1.00 0.00 H new ATOM 0 HG2 MET A 29 8.142 5.465 -2.460 1.00 0.00 H new ATOM 0 HG3 MET A 29 7.002 6.729 -2.042 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.607 5.335 0.371 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.768 6.226 -1.161 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.240 4.527 -1.172 1.00 0.00 H new ATOM 552 N HIS A 30 8.825 6.185 -5.367 1.00 0.00 N ATOM 553 CA HIS A 30 9.400 7.249 -6.171 1.00 0.00 C ATOM 554 C HIS A 30 9.494 6.797 -7.630 1.00 0.00 C ATOM 555 O HIS A 30 9.465 7.622 -8.542 1.00 0.00 O ATOM 556 CB HIS A 30 10.748 7.694 -5.600 1.00 0.00 C ATOM 557 CG HIS A 30 11.877 6.727 -5.869 1.00 0.00 C ATOM 558 ND1 HIS A 30 12.460 5.960 -4.875 1.00 0.00 N ATOM 559 CD2 HIS A 30 12.523 6.411 -7.027 1.00 0.00 C ATOM 560 CE1 HIS A 30 13.413 5.220 -5.423 1.00 0.00 C ATOM 561 NE2 HIS A 30 13.451 5.501 -6.756 1.00 0.00 N ATOM 0 H HIS A 30 9.476 5.738 -4.721 1.00 0.00 H new ATOM 0 HA HIS A 30 8.751 8.124 -6.139 1.00 0.00 H new ATOM 0 HB2 HIS A 30 11.007 8.665 -6.021 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.648 7.830 -4.523 1.00 0.00 H new ATOM 0 HD2 HIS A 30 12.315 6.830 -8.000 1.00 0.00 H new ATOM 0 HE1 HIS A 30 14.048 4.517 -4.904 1.00 0.00 H new ATOM 0 HE2 HIS A 30 14.087 5.081 -7.434 1.00 0.00 H new ATOM 569 N LEU A 31 9.605 5.489 -7.804 1.00 0.00 N ATOM 570 CA LEU A 31 9.703 4.917 -9.136 1.00 0.00 C ATOM 571 C LEU A 31 8.297 4.737 -9.714 1.00 0.00 C ATOM 572 O LEU A 31 7.329 5.276 -9.180 1.00 0.00 O ATOM 573 CB LEU A 31 10.525 3.626 -9.106 1.00 0.00 C ATOM 574 CG LEU A 31 12.041 3.794 -9.230 1.00 0.00 C ATOM 575 CD1 LEU A 31 12.715 2.461 -9.562 1.00 0.00 C ATOM 576 CD2 LEU A 31 12.390 4.882 -10.246 1.00 0.00 C ATOM 0 H LEU A 31 9.629 4.808 -7.045 1.00 0.00 H new ATOM 0 HA LEU A 31 10.238 5.593 -9.802 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.312 3.105 -8.173 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.183 2.982 -9.916 1.00 0.00 H new ATOM 0 HG LEU A 31 12.429 4.119 -8.265 1.00 0.00 H new ATOM 0 HD11 LEU A 31 13.792 2.608 -9.645 1.00 0.00 H new ATOM 0 HD12 LEU A 31 12.507 1.741 -8.771 1.00 0.00 H new ATOM 0 HD13 LEU A 31 12.327 2.083 -10.508 1.00 0.00 H new ATOM 0 HD21 LEU A 31 13.473 4.981 -10.315 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.987 4.611 -11.222 1.00 0.00 H new ATOM 0 HD23 LEU A 31 11.958 5.830 -9.926 1.00 0.00 H new ATOM 588 N ARG A 32 8.231 3.977 -10.798 1.00 0.00 N ATOM 589 CA ARG A 32 6.961 3.720 -11.455 1.00 0.00 C ATOM 590 C ARG A 32 7.164 2.804 -12.663 1.00 0.00 C ATOM 591 O ARG A 32 6.345 2.792 -13.581 1.00 0.00 O ATOM 592 CB ARG A 32 6.305 5.023 -11.915 1.00 0.00 C ATOM 593 CG ARG A 32 4.833 4.801 -12.270 1.00 0.00 C ATOM 594 CD ARG A 32 3.923 5.185 -11.100 1.00 0.00 C ATOM 595 NE ARG A 32 3.793 6.656 -11.022 1.00 0.00 N ATOM 596 CZ ARG A 32 4.520 7.439 -10.197 1.00 0.00 C ATOM 597 NH1 ARG A 32 5.438 6.894 -9.370 1.00 0.00 N ATOM 598 NH2 ARG A 32 4.320 8.744 -10.210 1.00 0.00 N ATOM 0 H ARG A 32 9.036 3.531 -11.237 1.00 0.00 H new ATOM 0 HA ARG A 32 6.306 3.233 -10.732 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.384 5.772 -11.127 1.00 0.00 H new ATOM 0 HB3 ARG A 32 6.837 5.416 -12.782 1.00 0.00 H new ATOM 0 HG2 ARG A 32 4.573 5.394 -13.147 1.00 0.00 H new ATOM 0 HG3 ARG A 32 4.672 3.755 -12.533 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.940 4.731 -11.229 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.333 4.798 -10.167 1.00 0.00 H new ATOM 0 HE ARG A 32 3.110 7.108 -11.630 1.00 0.00 H new ATOM 0 HH11 ARG A 32 5.586 5.885 -9.366 1.00 0.00 H new ATOM 0 HH12 ARG A 32 5.984 7.492 -8.749 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.624 9.147 -10.837 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.861 9.349 -9.593 1.00 0.00 H new ATOM 611 N GLN A 33 8.259 2.060 -12.624 1.00 0.00 N ATOM 612 CA GLN A 33 8.579 1.143 -13.704 1.00 0.00 C ATOM 613 C GLN A 33 7.673 -0.088 -13.642 1.00 0.00 C ATOM 614 O GLN A 33 7.704 -0.931 -14.538 1.00 0.00 O ATOM 615 CB GLN A 33 10.055 0.740 -13.662 1.00 0.00 C ATOM 616 CG GLN A 33 10.927 1.779 -14.371 1.00 0.00 C ATOM 617 CD GLN A 33 11.284 2.931 -13.429 1.00 0.00 C ATOM 618 OE1 GLN A 33 12.440 3.214 -13.164 1.00 0.00 O ATOM 619 NE2 GLN A 33 10.229 3.575 -12.940 1.00 0.00 N ATOM 0 H GLN A 33 8.936 2.074 -11.861 1.00 0.00 H new ATOM 0 HA GLN A 33 8.402 1.653 -14.651 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.378 0.635 -12.626 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.184 -0.233 -14.136 1.00 0.00 H new ATOM 0 HG2 GLN A 33 11.839 1.306 -14.735 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.400 2.167 -15.243 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.287 3.285 -13.204 1.00 0.00 H new ATOM 0 HE22 GLN A 33 10.361 4.359 -12.301 1.00 0.00 H new ATOM 628 N TYR A 34 6.889 -0.154 -12.577 1.00 0.00 N ATOM 629 CA TYR A 34 5.976 -1.267 -12.386 1.00 0.00 C ATOM 630 C TYR A 34 4.625 -0.988 -13.048 1.00 0.00 C ATOM 631 O TYR A 34 3.581 -1.379 -12.527 1.00 0.00 O ATOM 632 CB TYR A 34 5.773 -1.393 -10.875 1.00 0.00 C ATOM 633 CG TYR A 34 4.654 -0.508 -10.321 1.00 0.00 C ATOM 634 CD1 TYR A 34 4.870 0.842 -10.135 1.00 0.00 C ATOM 635 CD2 TYR A 34 3.429 -1.061 -10.009 1.00 0.00 C ATOM 636 CE1 TYR A 34 3.817 1.674 -9.614 1.00 0.00 C ATOM 637 CE2 TYR A 34 2.376 -0.228 -9.487 1.00 0.00 C ATOM 638 CZ TYR A 34 2.622 1.098 -9.316 1.00 0.00 C ATOM 639 OH TYR A 34 1.627 1.884 -8.824 1.00 0.00 O ATOM 0 H TYR A 34 6.867 0.547 -11.836 1.00 0.00 H new ATOM 0 HA TYR A 34 6.382 -2.176 -12.830 1.00 0.00 H new ATOM 0 HB2 TYR A 34 5.553 -2.433 -10.634 1.00 0.00 H new ATOM 0 HB3 TYR A 34 6.706 -1.140 -10.371 1.00 0.00 H new ATOM 0 HD1 TYR A 34 5.829 1.274 -10.380 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.260 -2.117 -10.156 1.00 0.00 H new ATOM 0 HE1 TYR A 34 3.973 2.732 -9.463 1.00 0.00 H new ATOM 0 HE2 TYR A 34 1.413 -0.648 -9.237 1.00 0.00 H new ATOM 0 HH TYR A 34 0.831 1.338 -8.658 1.00 0.00 H new ATOM 649 N GLU A 35 4.689 -0.314 -14.187 1.00 0.00 N ATOM 650 CA GLU A 35 3.483 0.021 -14.926 1.00 0.00 C ATOM 651 C GLU A 35 2.702 -1.248 -15.273 1.00 0.00 C ATOM 652 O GLU A 35 2.875 -2.282 -14.630 1.00 0.00 O ATOM 653 CB GLU A 35 3.818 0.821 -16.187 1.00 0.00 C ATOM 654 CG GLU A 35 2.765 1.901 -16.447 1.00 0.00 C ATOM 655 CD GLU A 35 2.724 2.281 -17.929 1.00 0.00 C ATOM 656 OE1 GLU A 35 3.770 2.297 -18.594 1.00 0.00 O ATOM 657 OE2 GLU A 35 1.552 2.566 -18.385 1.00 0.00 O ATOM 0 H GLU A 35 5.556 0.009 -14.616 1.00 0.00 H new ATOM 0 HA GLU A 35 2.855 0.648 -14.293 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.799 1.283 -16.079 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.875 0.149 -17.044 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.785 1.542 -16.133 1.00 0.00 H new ATOM 0 HG3 GLU A 35 2.988 2.784 -15.848 1.00 0.00 H new ATOM 665 N LEU A 36 1.858 -1.127 -16.288 1.00 0.00 N ATOM 666 CA LEU A 36 1.051 -2.252 -16.727 1.00 0.00 C ATOM 667 C LEU A 36 1.918 -3.512 -16.769 1.00 0.00 C ATOM 668 O LEU A 36 1.411 -4.624 -16.631 1.00 0.00 O ATOM 669 CB LEU A 36 0.365 -1.931 -18.057 1.00 0.00 C ATOM 670 CG LEU A 36 1.282 -1.844 -19.279 1.00 0.00 C ATOM 671 CD1 LEU A 36 2.324 -0.738 -19.105 1.00 0.00 C ATOM 672 CD2 LEU A 36 1.926 -3.198 -19.580 1.00 0.00 C ATOM 0 H LEU A 36 1.716 -0.267 -16.818 1.00 0.00 H new ATOM 0 HA LEU A 36 0.246 -2.444 -16.017 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.390 -2.694 -18.247 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.160 -0.982 -17.953 1.00 0.00 H new ATOM 0 HG LEU A 36 0.674 -1.579 -20.144 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.963 -0.698 -19.987 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.820 0.220 -18.978 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.933 -0.947 -18.226 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.572 -3.107 -20.453 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.517 -3.518 -18.722 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.148 -3.935 -19.780 1.00 0.00 H new ATOM 684 N LEU A 37 3.211 -3.295 -16.963 1.00 0.00 N ATOM 685 CA LEU A 37 4.153 -4.399 -17.026 1.00 0.00 C ATOM 686 C LEU A 37 3.753 -5.465 -16.002 1.00 0.00 C ATOM 687 O LEU A 37 4.586 -6.260 -15.571 1.00 0.00 O ATOM 688 CB LEU A 37 5.586 -3.891 -16.855 1.00 0.00 C ATOM 689 CG LEU A 37 6.492 -4.013 -18.083 1.00 0.00 C ATOM 690 CD1 LEU A 37 7.843 -3.340 -17.837 1.00 0.00 C ATOM 691 CD2 LEU A 37 6.648 -5.476 -18.505 1.00 0.00 C ATOM 0 H LEU A 37 3.628 -2.371 -17.079 1.00 0.00 H new ATOM 0 HA LEU A 37 4.121 -4.871 -18.008 1.00 0.00 H new ATOM 0 HB2 LEU A 37 5.546 -2.842 -16.560 1.00 0.00 H new ATOM 0 HB3 LEU A 37 6.048 -4.436 -16.032 1.00 0.00 H new ATOM 0 HG LEU A 37 6.018 -3.487 -18.912 1.00 0.00 H new ATOM 0 HD11 LEU A 37 8.467 -3.441 -18.725 1.00 0.00 H new ATOM 0 HD12 LEU A 37 7.689 -2.283 -17.621 1.00 0.00 H new ATOM 0 HD13 LEU A 37 8.337 -3.815 -16.990 1.00 0.00 H new ATOM 0 HD21 LEU A 37 7.296 -5.535 -19.379 1.00 0.00 H new ATOM 0 HD22 LEU A 37 7.089 -6.046 -17.687 1.00 0.00 H new ATOM 0 HD23 LEU A 37 5.670 -5.890 -18.750 1.00 0.00 H new