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= -0.143 K(o=-0.14,f=-1.9!) USER MOD Single : A 27 GLN :FLIP amide:sc= -2.52! C(o=-5.9!,f=-2.5!) USER MOD Single : A 29 MET CE :methyl 171:sc= -0.0323 (180deg=-0.0589) USER MOD Single : A 30 HIS : no HD1:sc= -15.6! C(o=-16!,f=-22!) USER MOD Single : A 33 GLN : amide:sc= -12.8! C(o=-13!,f=-13!) USER MOD Single : A 34 TYR OH : rot 150:sc= 0.0637 USER MOD ----------------------------------------------------------------- ATOM 325 N ARG A 17 22.694 2.238 -2.321 1.00 0.00 N ATOM 326 CA ARG A 17 21.789 3.366 -2.461 1.00 0.00 C ATOM 327 C ARG A 17 22.309 4.565 -1.665 1.00 0.00 C ATOM 328 O ARG A 17 21.549 5.217 -0.951 1.00 0.00 O ATOM 329 CB ARG A 17 20.385 3.008 -1.970 1.00 0.00 C ATOM 330 CG ARG A 17 20.003 1.587 -2.391 1.00 0.00 C ATOM 331 CD ARG A 17 18.685 1.581 -3.169 1.00 0.00 C ATOM 332 NE ARG A 17 18.113 0.216 -3.184 1.00 0.00 N ATOM 333 CZ ARG A 17 18.495 -0.755 -4.040 1.00 0.00 C ATOM 334 NH1 ARG A 17 19.456 -0.519 -4.959 1.00 0.00 N ATOM 335 NH2 ARG A 17 17.916 -1.939 -3.966 1.00 0.00 N ATOM 0 HA ARG A 17 21.738 3.622 -3.519 1.00 0.00 H new ATOM 0 HB2 ARG A 17 20.343 3.093 -0.884 1.00 0.00 H new ATOM 0 HB3 ARG A 17 19.663 3.717 -2.374 1.00 0.00 H new ATOM 0 HG2 ARG A 17 20.795 1.161 -3.007 1.00 0.00 H new ATOM 0 HG3 ARG A 17 19.911 0.955 -1.508 1.00 0.00 H new ATOM 0 HD2 ARG A 17 17.980 2.275 -2.711 1.00 0.00 H new ATOM 0 HD3 ARG A 17 18.854 1.925 -4.189 1.00 0.00 H new ATOM 0 HE ARG A 17 17.385 -0.005 -2.505 1.00 0.00 H new ATOM 0 HH11 ARG A 17 19.899 0.398 -5.010 1.00 0.00 H new ATOM 0 HH12 ARG A 17 19.739 -1.258 -5.602 1.00 0.00 H new ATOM 0 HH21 ARG A 17 17.191 -2.110 -3.269 1.00 0.00 H new ATOM 0 HH22 ARG A 17 18.194 -2.683 -4.606 1.00 0.00 H new ATOM 348 N VAL A 18 23.601 4.820 -1.816 1.00 0.00 N ATOM 349 CA VAL A 18 24.231 5.928 -1.121 1.00 0.00 C ATOM 350 C VAL A 18 23.446 7.212 -1.401 1.00 0.00 C ATOM 351 O VAL A 18 23.738 7.926 -2.360 1.00 0.00 O ATOM 352 CB VAL A 18 25.704 6.029 -1.523 1.00 0.00 C ATOM 353 CG1 VAL A 18 26.366 7.249 -0.879 1.00 0.00 C ATOM 354 CG2 VAL A 18 26.457 4.745 -1.169 1.00 0.00 C ATOM 0 H VAL A 18 24.228 4.277 -2.410 1.00 0.00 H new ATOM 0 HA VAL A 18 24.213 5.763 -0.044 1.00 0.00 H new ATOM 0 HB VAL A 18 25.749 6.157 -2.605 1.00 0.00 H new ATOM 0 HG11 VAL A 18 27.412 7.297 -1.181 1.00 0.00 H new ATOM 0 HG12 VAL A 18 25.853 8.155 -1.203 1.00 0.00 H new ATOM 0 HG13 VAL A 18 26.305 7.166 0.206 1.00 0.00 H new ATOM 0 HG21 VAL A 18 27.502 4.842 -1.465 1.00 0.00 H new ATOM 0 HG22 VAL A 18 26.399 4.574 -0.094 1.00 0.00 H new ATOM 0 HG23 VAL A 18 26.008 3.903 -1.695 1.00 0.00 H new ATOM 364 N PHE A 19 22.467 7.467 -0.546 1.00 0.00 N ATOM 365 CA PHE A 19 21.638 8.652 -0.688 1.00 0.00 C ATOM 366 C PHE A 19 21.382 8.968 -2.164 1.00 0.00 C ATOM 367 O PHE A 19 21.112 10.113 -2.520 1.00 0.00 O ATOM 368 CB PHE A 19 22.407 9.815 -0.058 1.00 0.00 C ATOM 369 CG PHE A 19 22.916 9.530 1.357 1.00 0.00 C ATOM 370 CD1 PHE A 19 22.035 9.228 2.348 1.00 0.00 C ATOM 371 CD2 PHE A 19 24.248 9.575 1.622 1.00 0.00 C ATOM 372 CE1 PHE A 19 22.506 8.963 3.661 1.00 0.00 C ATOM 373 CE2 PHE A 19 24.721 9.310 2.935 1.00 0.00 C ATOM 374 CZ PHE A 19 23.839 9.010 3.927 1.00 0.00 C ATOM 0 H PHE A 19 22.229 6.873 0.248 1.00 0.00 H new ATOM 0 HA PHE A 19 20.674 8.491 -0.204 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.256 10.064 -0.695 1.00 0.00 H new ATOM 0 HB3 PHE A 19 21.761 10.692 -0.031 1.00 0.00 H new ATOM 0 HD1 PHE A 19 20.977 9.190 2.136 1.00 0.00 H new ATOM 0 HD2 PHE A 19 24.947 9.812 0.834 1.00 0.00 H new ATOM 0 HE1 PHE A 19 21.806 8.724 4.448 1.00 0.00 H new ATOM 0 HE2 PHE A 19 25.780 9.347 3.146 1.00 0.00 H new ATOM 0 HZ PHE A 19 24.198 8.809 4.926 1.00 0.00 H new ATOM 384 N ASN A 20 21.475 7.929 -2.983 1.00 0.00 N ATOM 385 CA ASN A 20 21.257 8.081 -4.411 1.00 0.00 C ATOM 386 C ASN A 20 19.800 7.749 -4.738 1.00 0.00 C ATOM 387 O ASN A 20 19.122 8.517 -5.420 1.00 0.00 O ATOM 388 CB ASN A 20 22.150 7.128 -5.209 1.00 0.00 C ATOM 389 CG ASN A 20 22.568 7.754 -6.540 1.00 0.00 C ATOM 390 OD1 ASN A 20 22.156 8.845 -6.899 1.00 0.00 O ATOM 391 ND2 ASN A 20 23.408 7.006 -7.250 1.00 0.00 N ATOM 0 H ASN A 20 21.698 6.980 -2.684 1.00 0.00 H new ATOM 0 HA ASN A 20 21.495 9.110 -4.681 1.00 0.00 H new ATOM 0 HB2 ASN A 20 23.037 6.880 -4.625 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.618 6.194 -5.393 1.00 0.00 H new ATOM 0 HD21 ASN A 20 23.746 7.337 -8.154 1.00 0.00 H new ATOM 0 HD22 ASN A 20 23.714 6.102 -6.891 1.00 0.00 H new ATOM 398 N ASP A 21 19.361 6.604 -4.237 1.00 0.00 N ATOM 399 CA ASP A 21 17.996 6.161 -4.468 1.00 0.00 C ATOM 400 C ASP A 21 17.075 6.796 -3.424 1.00 0.00 C ATOM 401 O ASP A 21 15.949 7.181 -3.736 1.00 0.00 O ATOM 402 CB ASP A 21 17.881 4.640 -4.336 1.00 0.00 C ATOM 403 CG ASP A 21 17.254 3.934 -5.540 1.00 0.00 C ATOM 404 OD1 ASP A 21 16.133 4.258 -5.958 1.00 0.00 O ATOM 405 OD2 ASP A 21 17.976 3.000 -6.060 1.00 0.00 O ATOM 0 H ASP A 21 19.926 5.970 -3.672 1.00 0.00 H new ATOM 0 HA ASP A 21 17.711 6.459 -5.477 1.00 0.00 H new ATOM 0 HB2 ASP A 21 18.876 4.228 -4.170 1.00 0.00 H new ATOM 0 HB3 ASP A 21 17.289 4.411 -3.450 1.00 0.00 H new ATOM 411 N ALA A 22 17.588 6.888 -2.206 1.00 0.00 N ATOM 412 CA ALA A 22 16.826 7.470 -1.114 1.00 0.00 C ATOM 413 C ALA A 22 16.452 8.911 -1.470 1.00 0.00 C ATOM 414 O ALA A 22 15.552 9.490 -0.865 1.00 0.00 O ATOM 415 CB ALA A 22 17.637 7.381 0.179 1.00 0.00 C ATOM 0 H ALA A 22 18.523 6.569 -1.951 1.00 0.00 H new ATOM 0 HA ALA A 22 15.899 6.918 -0.956 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.065 7.818 0.998 1.00 0.00 H new ATOM 0 HB2 ALA A 22 17.851 6.336 0.403 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.573 7.926 0.059 1.00 0.00 H new ATOM 421 N ARG A 23 17.163 9.446 -2.452 1.00 0.00 N ATOM 422 CA ARG A 23 16.918 10.808 -2.896 1.00 0.00 C ATOM 423 C ARG A 23 15.934 10.816 -4.068 1.00 0.00 C ATOM 424 O ARG A 23 16.190 11.443 -5.093 1.00 0.00 O ATOM 425 CB ARG A 23 18.218 11.489 -3.327 1.00 0.00 C ATOM 426 CG ARG A 23 18.032 13.004 -3.440 1.00 0.00 C ATOM 427 CD ARG A 23 18.352 13.697 -2.113 1.00 0.00 C ATOM 428 NE ARG A 23 18.133 15.155 -2.239 1.00 0.00 N ATOM 429 CZ ARG A 23 17.836 15.968 -1.202 1.00 0.00 C ATOM 430 NH1 ARG A 23 17.720 15.469 0.047 1.00 0.00 N ATOM 431 NH2 ARG A 23 17.662 17.256 -1.429 1.00 0.00 N ATOM 0 H ARG A 23 17.908 8.961 -2.952 1.00 0.00 H new ATOM 0 HA ARG A 23 16.493 11.359 -2.057 1.00 0.00 H new ATOM 0 HB2 ARG A 23 19.005 11.268 -2.606 1.00 0.00 H new ATOM 0 HB3 ARG A 23 18.543 11.086 -4.286 1.00 0.00 H new ATOM 0 HG2 ARG A 23 18.680 13.396 -4.224 1.00 0.00 H new ATOM 0 HG3 ARG A 23 17.006 13.227 -3.733 1.00 0.00 H new ATOM 0 HD2 ARG A 23 17.722 13.293 -1.321 1.00 0.00 H new ATOM 0 HD3 ARG A 23 19.386 13.499 -1.830 1.00 0.00 H new ATOM 0 HE ARG A 23 18.211 15.572 -3.167 1.00 0.00 H new ATOM 0 HH11 ARG A 23 17.857 14.472 0.213 1.00 0.00 H new ATOM 0 HH12 ARG A 23 17.496 16.089 0.825 1.00 0.00 H new ATOM 0 HH21 ARG A 23 17.752 17.624 -2.376 1.00 0.00 H new ATOM 0 HH22 ARG A 23 17.437 17.884 -0.657 1.00 0.00 H new ATOM 444 N ASP A 24 14.829 10.110 -3.876 1.00 0.00 N ATOM 445 CA ASP A 24 13.806 10.028 -4.904 1.00 0.00 C ATOM 446 C ASP A 24 12.435 10.277 -4.274 1.00 0.00 C ATOM 447 O ASP A 24 11.867 11.358 -4.420 1.00 0.00 O ATOM 448 CB ASP A 24 13.784 8.640 -5.549 1.00 0.00 C ATOM 449 CG ASP A 24 14.589 8.517 -6.844 1.00 0.00 C ATOM 450 OD1 ASP A 24 15.750 8.947 -6.919 1.00 0.00 O ATOM 451 OD2 ASP A 24 13.969 7.944 -7.819 1.00 0.00 O ATOM 0 H ASP A 24 14.620 9.590 -3.024 1.00 0.00 H new ATOM 0 HA ASP A 24 14.031 10.776 -5.664 1.00 0.00 H new ATOM 0 HB2 ASP A 24 14.167 7.916 -4.830 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.749 8.368 -5.755 1.00 0.00 H new ATOM 457 N ILE A 25 11.941 9.258 -3.586 1.00 0.00 N ATOM 458 CA ILE A 25 10.646 9.352 -2.933 1.00 0.00 C ATOM 459 C ILE A 25 10.689 8.584 -1.611 1.00 0.00 C ATOM 460 O ILE A 25 10.434 9.152 -0.549 1.00 0.00 O ATOM 461 CB ILE A 25 9.534 8.891 -3.876 1.00 0.00 C ATOM 462 CG1 ILE A 25 9.761 9.423 -5.293 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.157 9.277 -3.333 1.00 0.00 C ATOM 464 CD1 ILE A 25 9.496 10.929 -5.361 1.00 0.00 C ATOM 0 H ILE A 25 12.415 8.363 -3.466 1.00 0.00 H new ATOM 0 HA ILE A 25 10.417 10.390 -2.692 1.00 0.00 H new ATOM 0 HB ILE A 25 9.564 7.803 -3.931 1.00 0.00 H new ATOM 0 HG12 ILE A 25 10.785 9.216 -5.604 1.00 0.00 H new ATOM 0 HG13 ILE A 25 9.105 8.903 -5.990 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.385 8.937 -4.023 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.005 8.809 -2.360 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.098 10.360 -3.228 1.00 0.00 H new ATOM 0 HD11 ILE A 25 9.664 11.282 -6.378 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.464 11.130 -5.073 1.00 0.00 H new ATOM 0 HD13 ILE A 25 10.171 11.448 -4.680 1.00 0.00 H new ATOM 476 N ILE A 26 11.015 7.304 -1.718 1.00 0.00 N ATOM 477 CA ILE A 26 11.094 6.451 -0.543 1.00 0.00 C ATOM 478 C ILE A 26 11.967 5.236 -0.860 1.00 0.00 C ATOM 479 O ILE A 26 11.645 4.117 -0.465 1.00 0.00 O ATOM 480 CB ILE A 26 9.692 6.090 -0.047 1.00 0.00 C ATOM 481 CG1 ILE A 26 9.066 7.253 0.725 1.00 0.00 C ATOM 482 CG2 ILE A 26 9.719 4.801 0.777 1.00 0.00 C ATOM 483 CD1 ILE A 26 8.136 8.070 -0.173 1.00 0.00 C ATOM 0 H ILE A 26 11.227 6.837 -2.599 1.00 0.00 H new ATOM 0 HA ILE A 26 11.571 6.981 0.282 1.00 0.00 H new ATOM 0 HB ILE A 26 9.059 5.905 -0.915 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.508 6.869 1.579 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.852 7.896 1.121 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.711 4.566 1.118 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.094 3.983 0.161 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.372 4.934 1.640 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.704 8.890 0.401 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.702 8.473 -1.013 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.337 7.430 -0.548 1.00 0.00 H new ATOM 495 N GLN A 27 13.056 5.498 -1.568 1.00 0.00 N ATOM 496 CA GLN A 27 13.979 4.438 -1.942 1.00 0.00 C ATOM 497 C GLN A 27 13.206 3.190 -2.372 1.00 0.00 C ATOM 498 O GLN A 27 13.663 2.068 -2.157 1.00 0.00 O ATOM 499 CB GLN A 27 14.941 4.120 -0.795 1.00 0.00 C ATOM 500 CG GLN A 27 15.763 2.867 -1.103 1.00 0.00 C ATOM 501 CD GLN A 27 17.188 3.001 -0.561 1.00 0.00 C ATOM 502 OE1 GLN A 27 17.809 4.114 -0.940 1.00 0.00 O flip ATOM 503 NE2 GLN A 27 17.690 2.148 0.153 1.00 0.00 N flip ATOM 0 H GLN A 27 13.320 6.428 -1.893 1.00 0.00 H new ATOM 0 HA GLN A 27 14.575 4.782 -2.788 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.608 4.966 -0.630 1.00 0.00 H new ATOM 0 HB3 GLN A 27 14.378 3.973 0.127 1.00 0.00 H new ATOM 0 HG2 GLN A 27 15.282 1.994 -0.661 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.793 2.703 -2.180 1.00 0.00 H new ATOM 0 HE21 GLN A 27 17.157 1.316 0.406 1.00 0.00 H new ATOM 0 HE22 GLN A 27 18.643 2.267 0.497 1.00 0.00 H new ATOM 512 N ARG A 28 12.049 3.426 -2.973 1.00 0.00 N ATOM 513 CA ARG A 28 11.209 2.334 -3.435 1.00 0.00 C ATOM 514 C ARG A 28 9.983 2.882 -4.169 1.00 0.00 C ATOM 515 O ARG A 28 9.975 2.960 -5.397 1.00 0.00 O ATOM 516 CB ARG A 28 10.747 1.462 -2.266 1.00 0.00 C ATOM 517 CG ARG A 28 9.368 0.859 -2.543 1.00 0.00 C ATOM 518 CD ARG A 28 9.266 -0.560 -1.981 1.00 0.00 C ATOM 519 NE ARG A 28 7.926 -1.122 -2.263 1.00 0.00 N ATOM 520 CZ ARG A 28 7.542 -2.370 -1.923 1.00 0.00 C ATOM 521 NH1 ARG A 28 8.394 -3.199 -1.284 1.00 0.00 N ATOM 522 NH2 ARG A 28 6.320 -2.768 -2.224 1.00 0.00 N ATOM 0 H ARG A 28 11.673 4.358 -3.151 1.00 0.00 H new ATOM 0 HA ARG A 28 11.802 1.724 -4.116 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.469 0.664 -2.095 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.710 2.059 -1.355 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.597 1.487 -2.097 1.00 0.00 H new ATOM 0 HG3 ARG A 28 9.184 0.842 -3.617 1.00 0.00 H new ATOM 0 HD2 ARG A 28 10.035 -1.192 -2.425 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.445 -0.548 -0.906 1.00 0.00 H new ATOM 0 HE ARG A 28 7.250 -0.529 -2.745 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.336 -2.884 -1.054 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.095 -4.141 -1.031 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.682 -2.135 -2.707 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.014 -3.708 -1.974 1.00 0.00 H new ATOM 535 N MET A 29 8.979 3.246 -3.387 1.00 0.00 N ATOM 536 CA MET A 29 7.751 3.785 -3.948 1.00 0.00 C ATOM 537 C MET A 29 8.050 4.748 -5.099 1.00 0.00 C ATOM 538 O MET A 29 7.166 5.065 -5.893 1.00 0.00 O ATOM 539 CB MET A 29 6.970 4.519 -2.857 1.00 0.00 C ATOM 540 CG MET A 29 7.572 4.251 -1.477 1.00 0.00 C ATOM 541 SD MET A 29 6.677 5.165 -0.232 1.00 0.00 S ATOM 542 CE MET A 29 6.042 3.814 0.747 1.00 0.00 C ATOM 0 H MET A 29 8.990 3.179 -2.369 1.00 0.00 H new ATOM 0 HA MET A 29 7.158 2.957 -4.337 1.00 0.00 H new ATOM 0 HB2 MET A 29 6.976 5.590 -3.059 1.00 0.00 H new ATOM 0 HB3 MET A 29 5.928 4.198 -2.872 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.533 3.185 -1.255 1.00 0.00 H new ATOM 0 HG3 MET A 29 8.623 4.540 -1.467 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.591 4.206 1.659 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.289 3.272 0.174 1.00 0.00 H new ATOM 0 HE3 MET A 29 6.857 3.138 1.006 1.00 0.00 H new ATOM 552 N HIS A 30 9.299 5.186 -5.152 1.00 0.00 N ATOM 553 CA HIS A 30 9.725 6.106 -6.192 1.00 0.00 C ATOM 554 C HIS A 30 9.680 5.404 -7.550 1.00 0.00 C ATOM 555 O HIS A 30 9.516 6.051 -8.584 1.00 0.00 O ATOM 556 CB HIS A 30 11.105 6.687 -5.872 1.00 0.00 C ATOM 557 CG HIS A 30 12.149 5.647 -5.549 1.00 0.00 C ATOM 558 ND1 HIS A 30 12.265 4.458 -6.249 1.00 0.00 N ATOM 559 CD2 HIS A 30 13.123 5.629 -4.595 1.00 0.00 C ATOM 560 CE1 HIS A 30 13.267 3.764 -5.730 1.00 0.00 C ATOM 561 NE2 HIS A 30 13.798 4.490 -4.704 1.00 0.00 N ATOM 0 H HIS A 30 10.030 4.921 -4.491 1.00 0.00 H new ATOM 0 HA HIS A 30 9.039 6.952 -6.236 1.00 0.00 H new ATOM 0 HB2 HIS A 30 11.446 7.277 -6.723 1.00 0.00 H new ATOM 0 HB3 HIS A 30 11.013 7.370 -5.027 1.00 0.00 H new ATOM 0 HD2 HIS A 30 13.314 6.409 -3.873 1.00 0.00 H new ATOM 0 HE1 HIS A 30 13.605 2.793 -6.061 1.00 0.00 H new ATOM 0 HE2 HIS A 30 14.583 4.205 -4.118 1.00 0.00 H new ATOM 569 N LEU A 31 9.825 4.088 -7.505 1.00 0.00 N ATOM 570 CA LEU A 31 9.803 3.290 -8.719 1.00 0.00 C ATOM 571 C LEU A 31 8.478 3.517 -9.448 1.00 0.00 C ATOM 572 O LEU A 31 7.711 4.408 -9.086 1.00 0.00 O ATOM 573 CB LEU A 31 10.084 1.820 -8.400 1.00 0.00 C ATOM 574 CG LEU A 31 8.872 0.974 -8.009 1.00 0.00 C ATOM 575 CD1 LEU A 31 9.223 -0.514 -7.997 1.00 0.00 C ATOM 576 CD2 LEU A 31 8.289 1.436 -6.671 1.00 0.00 C ATOM 0 H LEU A 31 9.958 3.554 -6.646 1.00 0.00 H new ATOM 0 HA LEU A 31 10.599 3.603 -9.395 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.555 1.364 -9.271 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.809 1.778 -7.587 1.00 0.00 H new ATOM 0 HG LEU A 31 8.099 1.116 -8.764 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.343 -1.093 -7.716 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.555 -0.818 -8.990 1.00 0.00 H new ATOM 0 HD13 LEU A 31 10.021 -0.694 -7.277 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.428 0.818 -6.416 1.00 0.00 H new ATOM 0 HD22 LEU A 31 9.046 1.342 -5.892 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.977 2.477 -6.750 1.00 0.00 H new ATOM 588 N ARG A 32 8.249 2.696 -10.463 1.00 0.00 N ATOM 589 CA ARG A 32 7.029 2.796 -11.246 1.00 0.00 C ATOM 590 C ARG A 32 7.065 1.808 -12.414 1.00 0.00 C ATOM 591 O ARG A 32 6.351 1.980 -13.400 1.00 0.00 O ATOM 592 CB ARG A 32 6.839 4.214 -11.792 1.00 0.00 C ATOM 593 CG ARG A 32 5.482 4.783 -11.378 1.00 0.00 C ATOM 594 CD ARG A 32 4.468 4.670 -12.517 1.00 0.00 C ATOM 595 NE ARG A 32 4.195 6.008 -13.087 1.00 0.00 N ATOM 596 CZ ARG A 32 3.336 6.899 -12.547 1.00 0.00 C ATOM 597 NH1 ARG A 32 2.658 6.601 -11.419 1.00 0.00 N ATOM 598 NH2 ARG A 32 3.168 8.066 -13.141 1.00 0.00 N ATOM 0 H ARG A 32 8.888 1.959 -10.761 1.00 0.00 H new ATOM 0 HA ARG A 32 6.193 2.557 -10.589 1.00 0.00 H new ATOM 0 HB2 ARG A 32 7.636 4.860 -11.423 1.00 0.00 H new ATOM 0 HB3 ARG A 32 6.916 4.202 -12.879 1.00 0.00 H new ATOM 0 HG2 ARG A 32 5.112 4.249 -10.503 1.00 0.00 H new ATOM 0 HG3 ARG A 32 5.595 5.828 -11.090 1.00 0.00 H new ATOM 0 HD2 ARG A 32 4.852 4.007 -13.292 1.00 0.00 H new ATOM 0 HD3 ARG A 32 3.543 4.227 -12.148 1.00 0.00 H new ATOM 0 HE ARG A 32 4.686 6.274 -13.941 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.792 5.696 -10.967 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.011 7.280 -11.018 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.683 8.283 -13.994 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.523 8.751 -12.747 1.00 0.00 H new ATOM 611 N GLN A 33 7.906 0.795 -12.264 1.00 0.00 N ATOM 612 CA GLN A 33 8.045 -0.220 -13.294 1.00 0.00 C ATOM 613 C GLN A 33 6.683 -0.839 -13.618 1.00 0.00 C ATOM 614 O GLN A 33 6.538 -1.543 -14.616 1.00 0.00 O ATOM 615 CB GLN A 33 9.048 -1.296 -12.872 1.00 0.00 C ATOM 616 CG GLN A 33 8.339 -2.478 -12.210 1.00 0.00 C ATOM 617 CD GLN A 33 7.312 -1.996 -11.183 1.00 0.00 C ATOM 618 OE1 GLN A 33 6.166 -2.412 -11.171 1.00 0.00 O ATOM 619 NE2 GLN A 33 7.786 -1.098 -10.324 1.00 0.00 N ATOM 0 H GLN A 33 8.498 0.656 -11.445 1.00 0.00 H new ATOM 0 HA GLN A 33 8.430 0.257 -14.196 1.00 0.00 H new ATOM 0 HB2 GLN A 33 9.603 -1.642 -13.744 1.00 0.00 H new ATOM 0 HB3 GLN A 33 9.774 -0.870 -12.180 1.00 0.00 H new ATOM 0 HG2 GLN A 33 7.843 -3.081 -12.970 1.00 0.00 H new ATOM 0 HG3 GLN A 33 9.073 -3.120 -11.722 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.757 -0.792 -10.390 1.00 0.00 H new ATOM 0 HE22 GLN A 33 7.179 -0.715 -9.600 1.00 0.00 H new ATOM 628 N TYR A 34 5.719 -0.552 -12.755 1.00 0.00 N ATOM 629 CA TYR A 34 4.374 -1.070 -12.937 1.00 0.00 C ATOM 630 C TYR A 34 3.621 -0.278 -14.007 1.00 0.00 C ATOM 631 O TYR A 34 2.529 -0.668 -14.420 1.00 0.00 O ATOM 632 CB TYR A 34 3.666 -0.888 -11.592 1.00 0.00 C ATOM 633 CG TYR A 34 2.998 0.478 -11.422 1.00 0.00 C ATOM 634 CD1 TYR A 34 1.811 0.750 -12.072 1.00 0.00 C ATOM 635 CD2 TYR A 34 3.580 1.436 -10.618 1.00 0.00 C ATOM 636 CE1 TYR A 34 1.180 2.035 -11.910 1.00 0.00 C ATOM 637 CE2 TYR A 34 2.951 2.721 -10.458 1.00 0.00 C ATOM 638 CZ TYR A 34 1.782 2.957 -11.112 1.00 0.00 C ATOM 639 OH TYR A 34 1.187 4.170 -10.960 1.00 0.00 O ATOM 0 H TYR A 34 5.843 0.032 -11.928 1.00 0.00 H new ATOM 0 HA TYR A 34 4.404 -2.112 -13.256 1.00 0.00 H new ATOM 0 HB2 TYR A 34 2.911 -1.667 -11.482 1.00 0.00 H new ATOM 0 HB3 TYR A 34 4.390 -1.030 -10.790 1.00 0.00 H new ATOM 0 HD1 TYR A 34 1.356 -0.000 -12.702 1.00 0.00 H new ATOM 0 HD2 TYR A 34 4.508 1.222 -10.108 1.00 0.00 H new ATOM 0 HE1 TYR A 34 0.250 2.261 -12.411 1.00 0.00 H new ATOM 0 HE2 TYR A 34 3.397 3.480 -9.833 1.00 0.00 H new ATOM 0 HH TYR A 34 1.400 4.530 -10.074 1.00 0.00 H new ATOM 649 N GLU A 35 4.234 0.818 -14.428 1.00 0.00 N ATOM 650 CA GLU A 35 3.635 1.668 -15.442 1.00 0.00 C ATOM 651 C GLU A 35 3.390 0.871 -16.725 1.00 0.00 C ATOM 652 O GLU A 35 3.236 -0.348 -16.683 1.00 0.00 O ATOM 653 CB GLU A 35 4.509 2.893 -15.717 1.00 0.00 C ATOM 654 CG GLU A 35 3.670 4.173 -15.740 1.00 0.00 C ATOM 655 CD GLU A 35 2.304 3.920 -16.382 1.00 0.00 C ATOM 656 OE1 GLU A 35 1.300 3.780 -15.669 1.00 0.00 O ATOM 657 OE2 GLU A 35 2.308 3.873 -17.671 1.00 0.00 O ATOM 0 H GLU A 35 5.140 1.137 -14.085 1.00 0.00 H new ATOM 0 HA GLU A 35 2.675 2.024 -15.069 1.00 0.00 H new ATOM 0 HB2 GLU A 35 5.280 2.973 -14.951 1.00 0.00 H new ATOM 0 HB3 GLU A 35 5.020 2.772 -16.672 1.00 0.00 H new ATOM 0 HG2 GLU A 35 3.536 4.543 -14.723 1.00 0.00 H new ATOM 0 HG3 GLU A 35 4.198 4.949 -16.294 1.00 0.00 H new ATOM 665 N LEU A 36 3.362 1.593 -17.836 1.00 0.00 N ATOM 666 CA LEU A 36 3.138 0.968 -19.129 1.00 0.00 C ATOM 667 C LEU A 36 3.844 -0.389 -19.163 1.00 0.00 C ATOM 668 O LEU A 36 3.363 -1.326 -19.799 1.00 0.00 O ATOM 669 CB LEU A 36 3.559 1.910 -20.259 1.00 0.00 C ATOM 670 CG LEU A 36 5.060 2.188 -20.376 1.00 0.00 C ATOM 671 CD1 LEU A 36 5.584 1.797 -21.758 1.00 0.00 C ATOM 672 CD2 LEU A 36 5.375 3.646 -20.035 1.00 0.00 C ATOM 0 H LEU A 36 3.491 2.604 -17.868 1.00 0.00 H new ATOM 0 HA LEU A 36 2.076 0.779 -19.283 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.213 1.490 -21.203 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.043 2.861 -20.124 1.00 0.00 H new ATOM 0 HG LEU A 36 5.580 1.567 -19.647 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.653 2.005 -21.814 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.412 0.734 -21.925 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.062 2.373 -22.522 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.448 3.817 -20.126 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.843 4.304 -20.723 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.059 3.857 -19.013 1.00 0.00 H new ATOM 684 N LEU A 37 4.973 -0.451 -18.472 1.00 0.00 N ATOM 685 CA LEU A 37 5.748 -1.678 -18.417 1.00 0.00 C ATOM 686 C LEU A 37 5.759 -2.333 -19.799 1.00 0.00 C ATOM 687 O LEU A 37 6.371 -1.815 -20.732 1.00 0.00 O ATOM 688 CB LEU A 37 5.227 -2.592 -17.306 1.00 0.00 C ATOM 689 CG LEU A 37 3.778 -3.064 -17.451 1.00 0.00 C ATOM 690 CD1 LEU A 37 3.664 -4.169 -18.503 1.00 0.00 C ATOM 691 CD2 LEU A 37 3.205 -3.497 -16.101 1.00 0.00 C ATOM 0 H LEU A 37 5.369 0.328 -17.946 1.00 0.00 H new ATOM 0 HA LEU A 37 6.785 -1.462 -18.159 1.00 0.00 H new ATOM 0 HB2 LEU A 37 5.871 -3.470 -17.253 1.00 0.00 H new ATOM 0 HB3 LEU A 37 5.324 -2.067 -16.355 1.00 0.00 H new ATOM 0 HG LEU A 37 3.178 -2.224 -17.801 1.00 0.00 H new ATOM 0 HD11 LEU A 37 2.625 -4.486 -18.586 1.00 0.00 H new ATOM 0 HD12 LEU A 37 4.006 -3.791 -19.466 1.00 0.00 H new ATOM 0 HD13 LEU A 37 4.280 -5.018 -18.207 1.00 0.00 H new ATOM 0 HD21 LEU A 37 2.175 -3.828 -16.232 1.00 0.00 H new ATOM 0 HD22 LEU A 37 3.801 -4.316 -15.699 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.231 -2.656 -15.408 1.00 0.00 H new