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= -0.123 K(o=-0.12,f=-1.8!) USER MOD Single : A 27 GLN : amide:sc= -5.09! C(o=-5.1!,f=-13!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HE2:sc= -22.3! C(o=-22!,f=-32!) USER MOD Single : A 33 GLN :FLIP amide:sc= -2.41! C(o=-4.3!,f=-2.4!) USER MOD Single : A 34 TYR OH : rot 150:sc= -0.249 USER MOD ----------------------------------------------------------------- ATOM 325 N ARG A 17 24.692 3.399 -4.116 1.00 0.00 N ATOM 326 CA ARG A 17 23.933 4.517 -4.649 1.00 0.00 C ATOM 327 C ARG A 17 22.584 4.631 -3.936 1.00 0.00 C ATOM 328 O ARG A 17 21.881 5.630 -4.085 1.00 0.00 O ATOM 329 CB ARG A 17 23.694 4.355 -6.153 1.00 0.00 C ATOM 330 CG ARG A 17 24.984 3.957 -6.872 1.00 0.00 C ATOM 331 CD ARG A 17 25.219 4.836 -8.101 1.00 0.00 C ATOM 332 NE ARG A 17 26.017 4.099 -9.106 1.00 0.00 N ATOM 333 CZ ARG A 17 26.119 4.457 -10.404 1.00 0.00 C ATOM 334 NH1 ARG A 17 25.472 5.549 -10.866 1.00 0.00 N ATOM 335 NH2 ARG A 17 26.860 3.725 -11.214 1.00 0.00 N ATOM 0 HA ARG A 17 24.516 5.423 -4.480 1.00 0.00 H new ATOM 0 HB2 ARG A 17 22.929 3.597 -6.324 1.00 0.00 H new ATOM 0 HB3 ARG A 17 23.315 5.289 -6.568 1.00 0.00 H new ATOM 0 HG2 ARG A 17 25.828 4.048 -6.189 1.00 0.00 H new ATOM 0 HG3 ARG A 17 24.929 2.911 -7.174 1.00 0.00 H new ATOM 0 HD2 ARG A 17 24.264 5.136 -8.532 1.00 0.00 H new ATOM 0 HD3 ARG A 17 25.738 5.749 -7.811 1.00 0.00 H new ATOM 0 HE ARG A 17 26.522 3.268 -8.799 1.00 0.00 H new ATOM 0 HH11 ARG A 17 24.901 6.110 -10.233 1.00 0.00 H new ATOM 0 HH12 ARG A 17 25.554 5.813 -11.848 1.00 0.00 H new ATOM 0 HH21 ARG A 17 27.346 2.902 -10.857 1.00 0.00 H new ATOM 0 HH22 ARG A 17 26.947 3.982 -12.197 1.00 0.00 H new ATOM 348 N VAL A 18 22.262 3.595 -3.176 1.00 0.00 N ATOM 349 CA VAL A 18 21.011 3.566 -2.438 1.00 0.00 C ATOM 350 C VAL A 18 20.808 4.909 -1.735 1.00 0.00 C ATOM 351 O VAL A 18 19.781 5.562 -1.919 1.00 0.00 O ATOM 352 CB VAL A 18 20.999 2.379 -1.474 1.00 0.00 C ATOM 353 CG1 VAL A 18 22.238 2.387 -0.577 1.00 0.00 C ATOM 354 CG2 VAL A 18 19.717 2.365 -0.638 1.00 0.00 C ATOM 0 H VAL A 18 22.847 2.768 -3.055 1.00 0.00 H new ATOM 0 HA VAL A 18 20.170 3.424 -3.117 1.00 0.00 H new ATOM 0 HB VAL A 18 21.022 1.465 -2.068 1.00 0.00 H new ATOM 0 HG11 VAL A 18 22.204 1.532 0.098 1.00 0.00 H new ATOM 0 HG12 VAL A 18 23.134 2.326 -1.194 1.00 0.00 H new ATOM 0 HG13 VAL A 18 22.260 3.308 0.005 1.00 0.00 H new ATOM 0 HG21 VAL A 18 19.734 1.511 0.039 1.00 0.00 H new ATOM 0 HG22 VAL A 18 19.650 3.286 -0.059 1.00 0.00 H new ATOM 0 HG23 VAL A 18 18.853 2.288 -1.298 1.00 0.00 H new ATOM 364 N PHE A 19 21.803 5.284 -0.944 1.00 0.00 N ATOM 365 CA PHE A 19 21.746 6.537 -0.212 1.00 0.00 C ATOM 366 C PHE A 19 21.364 7.696 -1.136 1.00 0.00 C ATOM 367 O PHE A 19 20.890 8.732 -0.675 1.00 0.00 O ATOM 368 CB PHE A 19 23.146 6.790 0.352 1.00 0.00 C ATOM 369 CG PHE A 19 23.759 5.581 1.061 1.00 0.00 C ATOM 370 CD1 PHE A 19 23.051 4.923 2.018 1.00 0.00 C ATOM 371 CD2 PHE A 19 25.012 5.166 0.736 1.00 0.00 C ATOM 372 CE1 PHE A 19 23.619 3.801 2.676 1.00 0.00 C ATOM 373 CE2 PHE A 19 25.581 4.043 1.395 1.00 0.00 C ATOM 374 CZ PHE A 19 24.873 3.385 2.351 1.00 0.00 C ATOM 0 H PHE A 19 22.654 4.741 -0.794 1.00 0.00 H new ATOM 0 HA PHE A 19 20.995 6.473 0.576 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.805 7.094 -0.462 1.00 0.00 H new ATOM 0 HB3 PHE A 19 23.099 7.624 1.052 1.00 0.00 H new ATOM 0 HD1 PHE A 19 22.056 5.254 2.277 1.00 0.00 H new ATOM 0 HD2 PHE A 19 25.575 5.690 -0.023 1.00 0.00 H new ATOM 0 HE1 PHE A 19 23.056 3.278 3.435 1.00 0.00 H new ATOM 0 HE2 PHE A 19 26.576 3.712 1.136 1.00 0.00 H new ATOM 0 HZ PHE A 19 25.306 2.532 2.852 1.00 0.00 H new ATOM 384 N ASN A 20 21.585 7.479 -2.424 1.00 0.00 N ATOM 385 CA ASN A 20 21.271 8.492 -3.418 1.00 0.00 C ATOM 386 C ASN A 20 19.782 8.418 -3.762 1.00 0.00 C ATOM 387 O ASN A 20 19.077 9.424 -3.707 1.00 0.00 O ATOM 388 CB ASN A 20 22.065 8.266 -4.705 1.00 0.00 C ATOM 389 CG ASN A 20 22.358 9.593 -5.410 1.00 0.00 C ATOM 390 OD1 ASN A 20 21.919 10.654 -4.997 1.00 0.00 O ATOM 391 ND2 ASN A 20 23.120 9.473 -6.492 1.00 0.00 N ATOM 0 H ASN A 20 21.978 6.617 -2.803 1.00 0.00 H new ATOM 0 HA ASN A 20 21.530 9.465 -3.001 1.00 0.00 H new ATOM 0 HB2 ASN A 20 23.002 7.758 -4.474 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.504 7.612 -5.372 1.00 0.00 H new ATOM 0 HD21 ASN A 20 23.372 10.300 -7.033 1.00 0.00 H new ATOM 0 HD22 ASN A 20 23.453 8.554 -6.782 1.00 0.00 H new ATOM 398 N ASP A 21 19.346 7.215 -4.107 1.00 0.00 N ATOM 399 CA ASP A 21 17.953 6.996 -4.460 1.00 0.00 C ATOM 400 C ASP A 21 17.112 6.935 -3.183 1.00 0.00 C ATOM 401 O ASP A 21 15.896 6.769 -3.245 1.00 0.00 O ATOM 402 CB ASP A 21 17.776 5.673 -5.207 1.00 0.00 C ATOM 403 CG ASP A 21 18.303 5.664 -6.643 1.00 0.00 C ATOM 404 OD1 ASP A 21 17.572 5.336 -7.589 1.00 0.00 O ATOM 405 OD2 ASP A 21 19.536 6.020 -6.773 1.00 0.00 O ATOM 0 H ASP A 21 19.933 6.382 -4.150 1.00 0.00 H new ATOM 0 HA ASP A 21 17.634 7.817 -5.102 1.00 0.00 H new ATOM 0 HB2 ASP A 21 18.281 4.886 -4.646 1.00 0.00 H new ATOM 0 HB3 ASP A 21 16.715 5.422 -5.224 1.00 0.00 H new ATOM 411 N ALA A 22 17.795 7.073 -2.056 1.00 0.00 N ATOM 412 CA ALA A 22 17.126 7.036 -0.766 1.00 0.00 C ATOM 413 C ALA A 22 16.690 8.450 -0.382 1.00 0.00 C ATOM 414 O ALA A 22 15.785 8.626 0.432 1.00 0.00 O ATOM 415 CB ALA A 22 18.057 6.410 0.274 1.00 0.00 C ATOM 0 H ALA A 22 18.805 7.211 -2.009 1.00 0.00 H new ATOM 0 HA ALA A 22 16.230 6.417 -0.816 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.556 6.382 1.241 1.00 0.00 H new ATOM 0 HB2 ALA A 22 18.313 5.395 -0.031 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.966 7.006 0.354 1.00 0.00 H new ATOM 421 N ARG A 23 17.355 9.425 -0.985 1.00 0.00 N ATOM 422 CA ARG A 23 17.047 10.819 -0.716 1.00 0.00 C ATOM 423 C ARG A 23 16.029 11.344 -1.731 1.00 0.00 C ATOM 424 O ARG A 23 16.234 12.397 -2.334 1.00 0.00 O ATOM 425 CB ARG A 23 18.308 11.684 -0.777 1.00 0.00 C ATOM 426 CG ARG A 23 18.982 11.575 -2.146 1.00 0.00 C ATOM 427 CD ARG A 23 19.635 12.901 -2.542 1.00 0.00 C ATOM 428 NE ARG A 23 21.079 12.870 -2.222 1.00 0.00 N ATOM 429 CZ ARG A 23 21.590 13.143 -1.002 1.00 0.00 C ATOM 430 NH1 ARG A 23 20.776 13.469 0.024 1.00 0.00 N ATOM 431 NH2 ARG A 23 22.897 13.084 -0.828 1.00 0.00 N ATOM 0 H ARG A 23 18.106 9.277 -1.659 1.00 0.00 H new ATOM 0 HA ARG A 23 16.628 10.877 0.288 1.00 0.00 H new ATOM 0 HB2 ARG A 23 18.050 12.724 -0.576 1.00 0.00 H new ATOM 0 HB3 ARG A 23 19.005 11.373 0.001 1.00 0.00 H new ATOM 0 HG2 ARG A 23 19.735 10.787 -2.123 1.00 0.00 H new ATOM 0 HG3 ARG A 23 18.245 11.290 -2.897 1.00 0.00 H new ATOM 0 HD2 ARG A 23 19.494 13.081 -3.608 1.00 0.00 H new ATOM 0 HD3 ARG A 23 19.155 13.724 -2.013 1.00 0.00 H new ATOM 0 HE ARG A 23 21.729 12.627 -2.969 1.00 0.00 H new ATOM 0 HH11 ARG A 23 19.767 13.511 -0.119 1.00 0.00 H new ATOM 0 HH12 ARG A 23 21.170 13.674 0.942 1.00 0.00 H new ATOM 0 HH21 ARG A 23 23.505 12.835 -1.609 1.00 0.00 H new ATOM 0 HH22 ARG A 23 23.299 13.287 0.087 1.00 0.00 H new ATOM 444 N ASP A 24 14.954 10.586 -1.889 1.00 0.00 N ATOM 445 CA ASP A 24 13.904 10.960 -2.820 1.00 0.00 C ATOM 446 C ASP A 24 12.547 10.857 -2.121 1.00 0.00 C ATOM 447 O ASP A 24 11.939 11.872 -1.785 1.00 0.00 O ATOM 448 CB ASP A 24 13.883 10.027 -4.033 1.00 0.00 C ATOM 449 CG ASP A 24 14.790 10.450 -5.190 1.00 0.00 C ATOM 450 OD1 ASP A 24 14.313 10.834 -6.268 1.00 0.00 O ATOM 451 OD2 ASP A 24 16.055 10.373 -4.948 1.00 0.00 O ATOM 0 H ASP A 24 14.788 9.714 -1.387 1.00 0.00 H new ATOM 0 HA ASP A 24 14.098 11.980 -3.153 1.00 0.00 H new ATOM 0 HB2 ASP A 24 14.175 9.028 -3.709 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.859 9.957 -4.401 1.00 0.00 H new ATOM 457 N ILE A 25 12.112 9.621 -1.923 1.00 0.00 N ATOM 458 CA ILE A 25 10.839 9.372 -1.269 1.00 0.00 C ATOM 459 C ILE A 25 10.903 8.034 -0.529 1.00 0.00 C ATOM 460 O ILE A 25 10.846 7.997 0.700 1.00 0.00 O ATOM 461 CB ILE A 25 9.692 9.462 -2.279 1.00 0.00 C ATOM 462 CG1 ILE A 25 9.210 10.905 -2.434 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.552 8.514 -1.899 1.00 0.00 C ATOM 464 CD1 ILE A 25 9.782 11.540 -3.703 1.00 0.00 C ATOM 0 H ILE A 25 12.619 8.782 -2.204 1.00 0.00 H new ATOM 0 HA ILE A 25 10.638 10.140 -0.522 1.00 0.00 H new ATOM 0 HB ILE A 25 10.067 9.142 -3.251 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.121 10.926 -2.471 1.00 0.00 H new ATOM 0 HG13 ILE A 25 9.511 11.488 -1.564 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.750 8.597 -2.632 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.922 7.489 -1.881 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.171 8.780 -0.913 1.00 0.00 H new ATOM 0 HD11 ILE A 25 9.424 12.566 -3.790 1.00 0.00 H new ATOM 0 HD12 ILE A 25 10.871 11.539 -3.652 1.00 0.00 H new ATOM 0 HD13 ILE A 25 9.459 10.968 -4.573 1.00 0.00 H new ATOM 476 N ILE A 26 11.022 6.969 -1.307 1.00 0.00 N ATOM 477 CA ILE A 26 11.095 5.633 -0.740 1.00 0.00 C ATOM 478 C ILE A 26 11.896 4.729 -1.679 1.00 0.00 C ATOM 479 O ILE A 26 11.468 3.618 -1.991 1.00 0.00 O ATOM 480 CB ILE A 26 9.693 5.107 -0.427 1.00 0.00 C ATOM 481 CG1 ILE A 26 8.919 6.095 0.448 1.00 0.00 C ATOM 482 CG2 ILE A 26 9.758 3.713 0.203 1.00 0.00 C ATOM 483 CD1 ILE A 26 9.581 6.249 1.819 1.00 0.00 C ATOM 0 H ILE A 26 11.070 7.004 -2.325 1.00 0.00 H new ATOM 0 HA ILE A 26 11.623 5.651 0.213 1.00 0.00 H new ATOM 0 HB ILE A 26 9.147 5.012 -1.366 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.871 7.065 -0.047 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.893 5.749 0.573 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.748 3.362 0.416 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.243 3.024 -0.488 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.329 3.759 1.130 1.00 0.00 H new ATOM 0 HD11 ILE A 26 9.011 6.957 2.421 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.606 5.282 2.322 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.599 6.618 1.692 1.00 0.00 H new ATOM 495 N GLN A 27 13.043 5.237 -2.103 1.00 0.00 N ATOM 496 CA GLN A 27 13.908 4.489 -2.999 1.00 0.00 C ATOM 497 C GLN A 27 13.094 3.455 -3.781 1.00 0.00 C ATOM 498 O GLN A 27 13.460 2.281 -3.829 1.00 0.00 O ATOM 499 CB GLN A 27 15.049 3.821 -2.230 1.00 0.00 C ATOM 500 CG GLN A 27 15.778 2.799 -3.107 1.00 0.00 C ATOM 501 CD GLN A 27 17.284 2.822 -2.838 1.00 0.00 C ATOM 502 OE1 GLN A 27 17.812 3.711 -2.191 1.00 0.00 O ATOM 503 NE2 GLN A 27 17.943 1.798 -3.372 1.00 0.00 N ATOM 0 H GLN A 27 13.394 6.159 -1.842 1.00 0.00 H new ATOM 0 HA GLN A 27 14.353 5.186 -3.709 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.753 4.579 -1.887 1.00 0.00 H new ATOM 0 HB3 GLN A 27 14.654 3.327 -1.342 1.00 0.00 H new ATOM 0 HG2 GLN A 27 15.385 1.801 -2.912 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.589 3.016 -4.158 1.00 0.00 H new ATOM 0 HE21 GLN A 27 17.439 1.088 -3.903 1.00 0.00 H new ATOM 0 HE22 GLN A 27 18.953 1.723 -3.251 1.00 0.00 H new ATOM 512 N ARG A 28 12.008 3.928 -4.373 1.00 0.00 N ATOM 513 CA ARG A 28 11.141 3.059 -5.149 1.00 0.00 C ATOM 514 C ARG A 28 10.071 3.883 -5.870 1.00 0.00 C ATOM 515 O ARG A 28 10.217 4.199 -7.050 1.00 0.00 O ATOM 516 CB ARG A 28 10.458 2.021 -4.256 1.00 0.00 C ATOM 517 CG ARG A 28 9.101 1.609 -4.832 1.00 0.00 C ATOM 518 CD ARG A 28 8.817 0.131 -4.560 1.00 0.00 C ATOM 519 NE ARG A 28 7.524 -0.255 -5.166 1.00 0.00 N ATOM 520 CZ ARG A 28 7.329 -0.421 -6.492 1.00 0.00 C ATOM 521 NH1 ARG A 28 8.346 -0.237 -7.362 1.00 0.00 N ATOM 522 NH2 ARG A 28 6.131 -0.768 -6.925 1.00 0.00 N ATOM 0 H ARG A 28 11.709 4.902 -4.331 1.00 0.00 H new ATOM 0 HA ARG A 28 11.761 2.541 -5.881 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.097 1.143 -4.158 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.323 2.430 -3.255 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.314 2.221 -4.392 1.00 0.00 H new ATOM 0 HG3 ARG A 28 9.086 1.794 -5.906 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.618 -0.483 -4.970 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.794 -0.052 -3.486 1.00 0.00 H new ATOM 0 HE ARG A 28 6.730 -0.405 -4.543 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.269 0.029 -7.019 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.191 -0.364 -8.362 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.369 -0.907 -6.261 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.967 -0.897 -7.923 1.00 0.00 H new ATOM 535 N MET A 29 9.021 4.209 -5.130 1.00 0.00 N ATOM 536 CA MET A 29 7.929 4.990 -5.683 1.00 0.00 C ATOM 537 C MET A 29 8.420 5.895 -6.814 1.00 0.00 C ATOM 538 O MET A 29 7.653 6.252 -7.707 1.00 0.00 O ATOM 539 CB MET A 29 7.303 5.845 -4.579 1.00 0.00 C ATOM 540 CG MET A 29 7.760 5.376 -3.197 1.00 0.00 C ATOM 541 SD MET A 29 6.769 6.151 -1.931 1.00 0.00 S ATOM 542 CE MET A 29 5.590 4.849 -1.618 1.00 0.00 C ATOM 0 H MET A 29 8.904 3.946 -4.151 1.00 0.00 H new ATOM 0 HA MET A 29 7.186 4.304 -6.089 1.00 0.00 H new ATOM 0 HB2 MET A 29 7.579 6.890 -4.722 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.216 5.791 -4.644 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.674 4.292 -3.125 1.00 0.00 H new ATOM 0 HG3 MET A 29 8.811 5.623 -3.049 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.890 5.169 -0.846 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.043 4.626 -2.534 1.00 0.00 H new ATOM 0 HE3 MET A 29 6.116 3.955 -1.283 1.00 0.00 H new ATOM 552 N HIS A 30 9.696 6.243 -6.739 1.00 0.00 N ATOM 553 CA HIS A 30 10.299 7.100 -7.745 1.00 0.00 C ATOM 554 C HIS A 30 10.124 6.470 -9.128 1.00 0.00 C ATOM 555 O HIS A 30 9.925 7.176 -10.116 1.00 0.00 O ATOM 556 CB HIS A 30 11.762 7.390 -7.406 1.00 0.00 C ATOM 557 CG HIS A 30 12.041 7.493 -5.926 1.00 0.00 C ATOM 558 ND1 HIS A 30 13.042 6.769 -5.300 1.00 0.00 N ATOM 559 CD2 HIS A 30 11.442 8.240 -4.955 1.00 0.00 C ATOM 560 CE1 HIS A 30 13.034 7.075 -4.010 1.00 0.00 C ATOM 561 NE2 HIS A 30 12.042 7.986 -3.799 1.00 0.00 N ATOM 0 H HIS A 30 10.329 5.947 -5.996 1.00 0.00 H new ATOM 0 HA HIS A 30 9.792 8.065 -7.757 1.00 0.00 H new ATOM 0 HB2 HIS A 30 12.385 6.602 -7.829 1.00 0.00 H new ATOM 0 HB3 HIS A 30 12.058 8.323 -7.887 1.00 0.00 H new ATOM 0 HD1 HIS A 30 13.677 6.112 -5.754 1.00 0.00 H new ATOM 0 HD2 HIS A 30 10.618 8.923 -5.102 1.00 0.00 H new ATOM 0 HE1 HIS A 30 13.697 6.673 -3.258 1.00 0.00 H new ATOM 569 N LEU A 31 10.205 5.147 -9.155 1.00 0.00 N ATOM 570 CA LEU A 31 10.059 4.414 -10.400 1.00 0.00 C ATOM 571 C LEU A 31 8.584 4.393 -10.805 1.00 0.00 C ATOM 572 O LEU A 31 7.787 5.183 -10.300 1.00 0.00 O ATOM 573 CB LEU A 31 10.682 3.022 -10.279 1.00 0.00 C ATOM 574 CG LEU A 31 11.928 2.769 -11.130 1.00 0.00 C ATOM 575 CD1 LEU A 31 12.438 1.338 -10.943 1.00 0.00 C ATOM 576 CD2 LEU A 31 11.663 3.094 -12.601 1.00 0.00 C ATOM 0 H LEU A 31 10.370 4.565 -8.334 1.00 0.00 H new ATOM 0 HA LEU A 31 10.603 4.914 -11.201 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.939 2.850 -9.234 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.927 2.283 -10.547 1.00 0.00 H new ATOM 0 HG LEU A 31 12.716 3.440 -10.789 1.00 0.00 H new ATOM 0 HD11 LEU A 31 13.324 1.184 -11.559 1.00 0.00 H new ATOM 0 HD12 LEU A 31 12.692 1.176 -9.895 1.00 0.00 H new ATOM 0 HD13 LEU A 31 11.662 0.633 -11.242 1.00 0.00 H new ATOM 0 HD21 LEU A 31 12.565 2.905 -13.183 1.00 0.00 H new ATOM 0 HD22 LEU A 31 10.853 2.466 -12.972 1.00 0.00 H new ATOM 0 HD23 LEU A 31 11.382 4.143 -12.697 1.00 0.00 H new ATOM 588 N ARG A 32 8.264 3.482 -11.711 1.00 0.00 N ATOM 589 CA ARG A 32 6.898 3.349 -12.190 1.00 0.00 C ATOM 590 C ARG A 32 6.804 2.222 -13.221 1.00 0.00 C ATOM 591 O ARG A 32 5.868 2.182 -14.018 1.00 0.00 O ATOM 592 CB ARG A 32 6.406 4.652 -12.822 1.00 0.00 C ATOM 593 CG ARG A 32 4.879 4.675 -12.911 1.00 0.00 C ATOM 594 CD ARG A 32 4.282 5.598 -11.846 1.00 0.00 C ATOM 595 NE ARG A 32 4.428 7.011 -12.260 1.00 0.00 N ATOM 596 CZ ARG A 32 4.476 8.051 -11.400 1.00 0.00 C ATOM 597 NH1 ARG A 32 4.390 7.843 -10.068 1.00 0.00 N ATOM 598 NH2 ARG A 32 4.610 9.273 -11.879 1.00 0.00 N ATOM 0 H ARG A 32 8.927 2.828 -12.127 1.00 0.00 H new ATOM 0 HA ARG A 32 6.268 3.115 -11.332 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.752 5.500 -12.232 1.00 0.00 H new ATOM 0 HB3 ARG A 32 6.834 4.761 -13.819 1.00 0.00 H new ATOM 0 HG2 ARG A 32 4.574 5.012 -13.902 1.00 0.00 H new ATOM 0 HG3 ARG A 32 4.488 3.665 -12.783 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.228 5.361 -11.697 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.783 5.437 -10.891 1.00 0.00 H new ATOM 0 HE ARG A 32 4.497 7.212 -13.258 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.288 6.895 -9.705 1.00 0.00 H new ATOM 0 HH12 ARG A 32 4.427 8.634 -9.425 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.676 9.422 -12.886 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.648 10.069 -11.242 1.00 0.00 H new ATOM 611 N GLN A 33 7.787 1.336 -13.173 1.00 0.00 N ATOM 612 CA GLN A 33 7.827 0.212 -14.093 1.00 0.00 C ATOM 613 C GLN A 33 6.554 -0.626 -13.963 1.00 0.00 C ATOM 614 O GLN A 33 6.280 -1.480 -14.806 1.00 0.00 O ATOM 615 CB GLN A 33 9.074 -0.644 -13.859 1.00 0.00 C ATOM 616 CG GLN A 33 8.890 -1.560 -12.647 1.00 0.00 C ATOM 617 CD GLN A 33 9.383 -0.883 -11.368 1.00 0.00 C ATOM 618 OE1 GLN A 33 8.541 0.019 -10.873 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 10.458 -1.160 -10.862 1.00 0.00 N flip ATOM 0 H GLN A 33 8.562 1.373 -12.511 1.00 0.00 H new ATOM 0 HA GLN A 33 7.880 0.601 -15.110 1.00 0.00 H new ATOM 0 HB2 GLN A 33 9.279 -1.244 -14.745 1.00 0.00 H new ATOM 0 HB3 GLN A 33 9.939 0.001 -13.704 1.00 0.00 H new ATOM 0 HG2 GLN A 33 7.837 -1.822 -12.541 1.00 0.00 H new ATOM 0 HG3 GLN A 33 9.436 -2.490 -12.804 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.058 -1.863 -11.293 1.00 0.00 H new ATOM 0 HE22 GLN A 33 10.756 -0.689 -10.008 1.00 0.00 H new ATOM 628 N TYR A 34 5.809 -0.353 -12.902 1.00 0.00 N ATOM 629 CA TYR A 34 4.572 -1.072 -12.650 1.00 0.00 C ATOM 630 C TYR A 34 3.459 -0.589 -13.583 1.00 0.00 C ATOM 631 O TYR A 34 2.357 -1.136 -13.575 1.00 0.00 O ATOM 632 CB TYR A 34 4.184 -0.752 -11.205 1.00 0.00 C ATOM 633 CG TYR A 34 3.448 0.578 -11.038 1.00 0.00 C ATOM 634 CD1 TYR A 34 2.108 0.671 -11.356 1.00 0.00 C ATOM 635 CD2 TYR A 34 4.125 1.687 -10.570 1.00 0.00 C ATOM 636 CE1 TYR A 34 1.416 1.924 -11.199 1.00 0.00 C ATOM 637 CE2 TYR A 34 3.432 2.940 -10.413 1.00 0.00 C ATOM 638 CZ TYR A 34 2.112 2.997 -10.735 1.00 0.00 C ATOM 639 OH TYR A 34 1.458 4.180 -10.586 1.00 0.00 O ATOM 0 H TYR A 34 6.039 0.357 -12.206 1.00 0.00 H new ATOM 0 HA TYR A 34 4.707 -2.140 -12.819 1.00 0.00 H new ATOM 0 HB2 TYR A 34 3.553 -1.555 -10.823 1.00 0.00 H new ATOM 0 HB3 TYR A 34 5.086 -0.736 -10.593 1.00 0.00 H new ATOM 0 HD1 TYR A 34 1.579 -0.196 -11.723 1.00 0.00 H new ATOM 0 HD2 TYR A 34 5.174 1.615 -10.322 1.00 0.00 H new ATOM 0 HE1 TYR A 34 0.368 2.010 -11.444 1.00 0.00 H new ATOM 0 HE2 TYR A 34 3.949 3.815 -10.048 1.00 0.00 H new ATOM 0 HH TYR A 34 1.864 4.688 -9.853 1.00 0.00 H new ATOM 649 N GLU A 35 3.786 0.430 -14.365 1.00 0.00 N ATOM 650 CA GLU A 35 2.828 0.993 -15.301 1.00 0.00 C ATOM 651 C GLU A 35 2.709 0.101 -16.539 1.00 0.00 C ATOM 652 O GLU A 35 1.751 0.216 -17.301 1.00 0.00 O ATOM 653 CB GLU A 35 3.215 2.421 -15.690 1.00 0.00 C ATOM 654 CG GLU A 35 2.010 3.360 -15.597 1.00 0.00 C ATOM 655 CD GLU A 35 2.057 4.421 -16.697 1.00 0.00 C ATOM 656 OE1 GLU A 35 2.985 5.243 -16.727 1.00 0.00 O ATOM 657 OE2 GLU A 35 1.084 4.374 -17.543 1.00 0.00 O ATOM 0 H GLU A 35 4.701 0.880 -14.369 1.00 0.00 H new ATOM 0 HA GLU A 35 1.855 1.036 -14.812 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.010 2.778 -15.035 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.611 2.431 -16.706 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.088 2.784 -15.681 1.00 0.00 H new ATOM 0 HG3 GLU A 35 1.996 3.844 -14.620 1.00 0.00 H new ATOM 665 N LEU A 36 3.696 -0.768 -16.700 1.00 0.00 N ATOM 666 CA LEU A 36 3.715 -1.679 -17.832 1.00 0.00 C ATOM 667 C LEU A 36 2.809 -2.874 -17.533 1.00 0.00 C ATOM 668 O LEU A 36 2.131 -3.384 -18.425 1.00 0.00 O ATOM 669 CB LEU A 36 5.152 -2.068 -18.183 1.00 0.00 C ATOM 670 CG LEU A 36 5.802 -3.118 -17.280 1.00 0.00 C ATOM 671 CD1 LEU A 36 5.767 -4.501 -17.933 1.00 0.00 C ATOM 672 CD2 LEU A 36 7.222 -2.704 -16.892 1.00 0.00 C ATOM 0 H LEU A 36 4.489 -0.861 -16.065 1.00 0.00 H new ATOM 0 HA LEU A 36 3.316 -1.191 -18.721 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.167 -2.439 -19.208 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.767 -1.168 -18.161 1.00 0.00 H new ATOM 0 HG LEU A 36 5.222 -3.182 -16.359 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.235 -5.228 -17.270 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.732 -4.791 -18.116 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.308 -4.471 -18.879 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.661 -3.468 -16.250 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.828 -2.594 -17.792 1.00 0.00 H new ATOM 0 HD23 LEU A 36 7.191 -1.755 -16.357 1.00 0.00 H new ATOM 684 N LEU A 37 2.825 -3.289 -16.275 1.00 0.00 N ATOM 685 CA LEU A 37 2.014 -4.416 -15.848 1.00 0.00 C ATOM 686 C LEU A 37 0.652 -4.351 -16.542 1.00 0.00 C ATOM 687 O LEU A 37 -0.036 -5.363 -16.663 1.00 0.00 O ATOM 688 CB LEU A 37 1.924 -4.462 -14.321 1.00 0.00 C ATOM 689 CG LEU A 37 2.568 -5.677 -13.647 1.00 0.00 C ATOM 690 CD1 LEU A 37 2.481 -5.568 -12.124 1.00 0.00 C ATOM 691 CD2 LEU A 37 1.956 -6.979 -14.165 1.00 0.00 C ATOM 0 H LEU A 37 3.387 -2.865 -15.537 1.00 0.00 H new ATOM 0 HA LEU A 37 2.480 -5.355 -16.146 1.00 0.00 H new ATOM 0 HB2 LEU A 37 2.390 -3.561 -13.922 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.872 -4.429 -14.038 1.00 0.00 H new ATOM 0 HG LEU A 37 3.626 -5.693 -13.909 1.00 0.00 H new ATOM 0 HD11 LEU A 37 2.945 -6.443 -11.669 1.00 0.00 H new ATOM 0 HD12 LEU A 37 3.000 -4.669 -11.793 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.435 -5.514 -11.822 1.00 0.00 H new ATOM 0 HD21 LEU A 37 2.431 -7.826 -13.670 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.887 -6.988 -13.953 1.00 0.00 H new ATOM 0 HD23 LEU A 37 2.113 -7.052 -15.241 1.00 0.00 H new