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= -0.0914 K(o=-0.091,f=-1.4!) USER MOD Single : A 27 GLN : amide:sc= -0.921 X(o=-0.92,f=-0.86) USER MOD Single : A 29 MET CE :methyl -116:sc= 0 (180deg=-0.0411) USER MOD Single : A 30 HIS : no HD1:sc= -16.1! C(o=-16!,f=-21!) USER MOD Single : A 33 GLN : amide:sc= -4.31 K(o=-4.3,f=-2.4!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 325 N ARG A 17 25.132 3.251 -3.824 1.00 0.00 N ATOM 326 CA ARG A 17 24.176 4.120 -4.490 1.00 0.00 C ATOM 327 C ARG A 17 22.813 4.038 -3.798 1.00 0.00 C ATOM 328 O ARG A 17 21.777 4.201 -4.440 1.00 0.00 O ATOM 329 CB ARG A 17 24.016 3.738 -5.962 1.00 0.00 C ATOM 330 CG ARG A 17 23.601 2.272 -6.106 1.00 0.00 C ATOM 331 CD ARG A 17 22.753 2.064 -7.363 1.00 0.00 C ATOM 332 NE ARG A 17 23.015 0.724 -7.934 1.00 0.00 N ATOM 333 CZ ARG A 17 22.577 0.318 -9.145 1.00 0.00 C ATOM 334 NH1 ARG A 17 21.852 1.149 -9.924 1.00 0.00 N ATOM 335 NH2 ARG A 17 22.869 -0.901 -9.555 1.00 0.00 N ATOM 0 HA ARG A 17 24.557 5.139 -4.431 1.00 0.00 H new ATOM 0 HB2 ARG A 17 23.268 4.379 -6.429 1.00 0.00 H new ATOM 0 HB3 ARG A 17 24.955 3.907 -6.490 1.00 0.00 H new ATOM 0 HG2 ARG A 17 24.489 1.642 -6.153 1.00 0.00 H new ATOM 0 HG3 ARG A 17 23.037 1.962 -5.227 1.00 0.00 H new ATOM 0 HD2 ARG A 17 21.695 2.164 -7.119 1.00 0.00 H new ATOM 0 HD3 ARG A 17 22.984 2.834 -8.099 1.00 0.00 H new ATOM 0 HE ARG A 17 23.561 0.066 -7.378 1.00 0.00 H new ATOM 0 HH11 ARG A 17 21.632 2.090 -9.599 1.00 0.00 H new ATOM 0 HH12 ARG A 17 21.525 0.835 -10.838 1.00 0.00 H new ATOM 0 HH21 ARG A 17 23.418 -1.521 -8.960 1.00 0.00 H new ATOM 0 HH22 ARG A 17 22.546 -1.223 -10.467 1.00 0.00 H new ATOM 348 N VAL A 18 22.860 3.786 -2.498 1.00 0.00 N ATOM 349 CA VAL A 18 21.642 3.681 -1.713 1.00 0.00 C ATOM 350 C VAL A 18 21.136 5.085 -1.373 1.00 0.00 C ATOM 351 O VAL A 18 20.016 5.449 -1.730 1.00 0.00 O ATOM 352 CB VAL A 18 21.892 2.820 -0.473 1.00 0.00 C ATOM 353 CG1 VAL A 18 20.900 3.162 0.641 1.00 0.00 C ATOM 354 CG2 VAL A 18 21.835 1.330 -0.819 1.00 0.00 C ATOM 0 H VAL A 18 23.722 3.652 -1.969 1.00 0.00 H new ATOM 0 HA VAL A 18 20.860 3.184 -2.287 1.00 0.00 H new ATOM 0 HB VAL A 18 22.895 3.041 -0.108 1.00 0.00 H new ATOM 0 HG11 VAL A 18 21.099 2.536 1.511 1.00 0.00 H new ATOM 0 HG12 VAL A 18 21.009 4.211 0.916 1.00 0.00 H new ATOM 0 HG13 VAL A 18 19.883 2.983 0.291 1.00 0.00 H new ATOM 0 HG21 VAL A 18 22.016 0.741 0.080 1.00 0.00 H new ATOM 0 HG22 VAL A 18 20.851 1.087 -1.220 1.00 0.00 H new ATOM 0 HG23 VAL A 18 22.597 1.100 -1.563 1.00 0.00 H new ATOM 364 N PHE A 19 21.985 5.835 -0.687 1.00 0.00 N ATOM 365 CA PHE A 19 21.638 7.191 -0.295 1.00 0.00 C ATOM 366 C PHE A 19 21.115 7.990 -1.491 1.00 0.00 C ATOM 367 O PHE A 19 20.433 8.999 -1.317 1.00 0.00 O ATOM 368 CB PHE A 19 22.920 7.849 0.221 1.00 0.00 C ATOM 369 CG PHE A 19 23.695 6.996 1.227 1.00 0.00 C ATOM 370 CD1 PHE A 19 23.258 6.893 2.510 1.00 0.00 C ATOM 371 CD2 PHE A 19 24.821 6.340 0.837 1.00 0.00 C ATOM 372 CE1 PHE A 19 23.979 6.101 3.444 1.00 0.00 C ATOM 373 CE2 PHE A 19 25.542 5.549 1.770 1.00 0.00 C ATOM 374 CZ PHE A 19 25.105 5.446 3.053 1.00 0.00 C ATOM 0 H PHE A 19 22.913 5.530 -0.392 1.00 0.00 H new ATOM 0 HA PHE A 19 20.857 7.171 0.465 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.568 8.072 -0.626 1.00 0.00 H new ATOM 0 HB3 PHE A 19 22.666 8.801 0.687 1.00 0.00 H new ATOM 0 HD1 PHE A 19 22.363 7.413 2.819 1.00 0.00 H new ATOM 0 HD2 PHE A 19 25.167 6.421 -0.183 1.00 0.00 H new ATOM 0 HE1 PHE A 19 23.633 6.019 4.464 1.00 0.00 H new ATOM 0 HE2 PHE A 19 26.437 5.030 1.461 1.00 0.00 H new ATOM 0 HZ PHE A 19 25.652 4.843 3.763 1.00 0.00 H new ATOM 384 N ASN A 20 21.454 7.509 -2.677 1.00 0.00 N ATOM 385 CA ASN A 20 21.027 8.166 -3.902 1.00 0.00 C ATOM 386 C ASN A 20 19.527 7.938 -4.100 1.00 0.00 C ATOM 387 O ASN A 20 18.759 8.894 -4.197 1.00 0.00 O ATOM 388 CB ASN A 20 21.757 7.593 -5.117 1.00 0.00 C ATOM 389 CG ASN A 20 21.856 8.631 -6.237 1.00 0.00 C ATOM 390 OD1 ASN A 20 21.321 9.724 -6.154 1.00 0.00 O ATOM 391 ND2 ASN A 20 22.567 8.229 -7.287 1.00 0.00 N ATOM 0 H ASN A 20 22.020 6.672 -2.817 1.00 0.00 H new ATOM 0 HA ASN A 20 21.255 9.228 -3.813 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.757 7.270 -4.826 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.230 6.711 -5.480 1.00 0.00 H new ATOM 0 HD21 ASN A 20 22.691 8.850 -8.087 1.00 0.00 H new ATOM 0 HD22 ASN A 20 22.989 7.300 -7.292 1.00 0.00 H new ATOM 398 N ASP A 21 19.156 6.669 -4.156 1.00 0.00 N ATOM 399 CA ASP A 21 17.762 6.303 -4.341 1.00 0.00 C ATOM 400 C ASP A 21 16.925 6.916 -3.216 1.00 0.00 C ATOM 401 O ASP A 21 15.845 7.453 -3.462 1.00 0.00 O ATOM 402 CB ASP A 21 17.578 4.785 -4.293 1.00 0.00 C ATOM 403 CG ASP A 21 17.638 4.084 -5.652 1.00 0.00 C ATOM 404 OD1 ASP A 21 17.342 4.686 -6.695 1.00 0.00 O ATOM 405 OD2 ASP A 21 18.013 2.850 -5.612 1.00 0.00 O ATOM 0 H ASP A 21 19.797 5.879 -4.076 1.00 0.00 H new ATOM 0 HA ASP A 21 17.444 6.673 -5.315 1.00 0.00 H new ATOM 0 HB2 ASP A 21 18.347 4.361 -3.648 1.00 0.00 H new ATOM 0 HB3 ASP A 21 16.616 4.565 -3.829 1.00 0.00 H new ATOM 411 N ALA A 22 17.455 6.816 -2.006 1.00 0.00 N ATOM 412 CA ALA A 22 16.770 7.354 -0.843 1.00 0.00 C ATOM 413 C ALA A 22 16.458 8.833 -1.078 1.00 0.00 C ATOM 414 O ALA A 22 15.582 9.398 -0.426 1.00 0.00 O ATOM 415 CB ALA A 22 17.629 7.131 0.404 1.00 0.00 C ATOM 0 H ALA A 22 18.350 6.371 -1.806 1.00 0.00 H new ATOM 0 HA ALA A 22 15.823 6.839 -0.684 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.115 7.535 1.277 1.00 0.00 H new ATOM 0 HB2 ALA A 22 17.797 6.063 0.544 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.587 7.636 0.281 1.00 0.00 H new ATOM 421 N ARG A 23 17.192 9.418 -2.013 1.00 0.00 N ATOM 422 CA ARG A 23 17.004 10.821 -2.343 1.00 0.00 C ATOM 423 C ARG A 23 15.991 10.968 -3.480 1.00 0.00 C ATOM 424 O ARG A 23 16.291 11.571 -4.509 1.00 0.00 O ATOM 425 CB ARG A 23 18.327 11.471 -2.760 1.00 0.00 C ATOM 426 CG ARG A 23 18.321 12.969 -2.452 1.00 0.00 C ATOM 427 CD ARG A 23 18.512 13.222 -0.955 1.00 0.00 C ATOM 428 NE ARG A 23 18.280 14.651 -0.650 1.00 0.00 N ATOM 429 CZ ARG A 23 19.232 15.606 -0.725 1.00 0.00 C ATOM 430 NH1 ARG A 23 20.490 15.291 -1.096 1.00 0.00 N ATOM 431 NH2 ARG A 23 18.912 16.852 -0.429 1.00 0.00 N ATOM 0 H ARG A 23 17.918 8.946 -2.553 1.00 0.00 H new ATOM 0 HA ARG A 23 16.630 11.324 -1.451 1.00 0.00 H new ATOM 0 HB2 ARG A 23 19.153 10.991 -2.236 1.00 0.00 H new ATOM 0 HB3 ARG A 23 18.493 11.316 -3.826 1.00 0.00 H new ATOM 0 HG2 ARG A 23 19.116 13.462 -3.012 1.00 0.00 H new ATOM 0 HG3 ARG A 23 17.379 13.408 -2.781 1.00 0.00 H new ATOM 0 HD2 ARG A 23 17.822 12.603 -0.382 1.00 0.00 H new ATOM 0 HD3 ARG A 23 19.520 12.937 -0.655 1.00 0.00 H new ATOM 0 HE ARG A 23 17.342 14.933 -0.365 1.00 0.00 H new ATOM 0 HH11 ARG A 23 20.728 14.325 -1.322 1.00 0.00 H new ATOM 0 HH12 ARG A 23 21.203 16.018 -1.150 1.00 0.00 H new ATOM 0 HH21 ARG A 23 17.958 17.081 -0.149 1.00 0.00 H new ATOM 0 HH22 ARG A 23 19.618 17.586 -0.480 1.00 0.00 H new ATOM 444 N ASP A 24 14.812 10.406 -3.255 1.00 0.00 N ATOM 445 CA ASP A 24 13.753 10.467 -4.248 1.00 0.00 C ATOM 446 C ASP A 24 12.407 10.636 -3.541 1.00 0.00 C ATOM 447 O ASP A 24 11.848 11.732 -3.516 1.00 0.00 O ATOM 448 CB ASP A 24 13.696 9.179 -5.072 1.00 0.00 C ATOM 449 CG ASP A 24 14.536 9.192 -6.351 1.00 0.00 C ATOM 450 OD1 ASP A 24 15.441 10.024 -6.512 1.00 0.00 O ATOM 451 OD2 ASP A 24 14.224 8.287 -7.217 1.00 0.00 O ATOM 0 H ASP A 24 14.567 9.907 -2.400 1.00 0.00 H new ATOM 0 HA ASP A 24 13.958 11.309 -4.909 1.00 0.00 H new ATOM 0 HB2 ASP A 24 14.027 8.350 -4.446 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.658 8.982 -5.339 1.00 0.00 H new ATOM 457 N ILE A 25 11.924 9.535 -2.985 1.00 0.00 N ATOM 458 CA ILE A 25 10.653 9.548 -2.280 1.00 0.00 C ATOM 459 C ILE A 25 10.708 8.551 -1.120 1.00 0.00 C ATOM 460 O ILE A 25 10.613 8.940 0.042 1.00 0.00 O ATOM 461 CB ILE A 25 9.498 9.298 -3.251 1.00 0.00 C ATOM 462 CG1 ILE A 25 9.285 10.502 -4.171 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.222 8.917 -2.499 1.00 0.00 C ATOM 464 CD1 ILE A 25 9.909 10.260 -5.546 1.00 0.00 C ATOM 0 H ILE A 25 12.390 8.628 -3.008 1.00 0.00 H new ATOM 0 HA ILE A 25 10.468 10.531 -1.848 1.00 0.00 H new ATOM 0 HB ILE A 25 9.762 8.452 -3.885 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.218 10.695 -4.281 1.00 0.00 H new ATOM 0 HG13 ILE A 25 9.725 11.391 -3.720 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.417 8.745 -3.213 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.397 8.008 -1.923 1.00 0.00 H new ATOM 0 HG23 ILE A 25 7.942 9.726 -1.824 1.00 0.00 H new ATOM 0 HD11 ILE A 25 9.743 11.131 -6.179 1.00 0.00 H new ATOM 0 HD12 ILE A 25 10.980 10.091 -5.435 1.00 0.00 H new ATOM 0 HD13 ILE A 25 9.449 9.385 -6.005 1.00 0.00 H new ATOM 476 N ILE A 26 10.863 7.284 -1.477 1.00 0.00 N ATOM 477 CA ILE A 26 10.932 6.229 -0.481 1.00 0.00 C ATOM 478 C ILE A 26 11.841 5.110 -0.993 1.00 0.00 C ATOM 479 O ILE A 26 11.625 3.939 -0.683 1.00 0.00 O ATOM 480 CB ILE A 26 9.527 5.755 -0.104 1.00 0.00 C ATOM 481 CG1 ILE A 26 8.630 6.939 0.261 1.00 0.00 C ATOM 482 CG2 ILE A 26 9.581 4.710 1.012 1.00 0.00 C ATOM 483 CD1 ILE A 26 9.129 7.635 1.530 1.00 0.00 C ATOM 0 H ILE A 26 10.943 6.965 -2.442 1.00 0.00 H new ATOM 0 HA ILE A 26 11.375 6.604 0.441 1.00 0.00 H new ATOM 0 HB ILE A 26 9.084 5.271 -0.975 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.608 7.651 -0.564 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.607 6.593 0.410 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.569 4.390 1.260 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.161 3.850 0.677 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.051 5.144 1.894 1.00 0.00 H new ATOM 0 HD11 ILE A 26 8.474 8.473 1.767 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.126 6.927 2.358 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.143 8.002 1.369 1.00 0.00 H new ATOM 495 N GLN A 27 12.840 5.510 -1.767 1.00 0.00 N ATOM 496 CA GLN A 27 13.784 4.556 -2.324 1.00 0.00 C ATOM 497 C GLN A 27 13.037 3.387 -2.970 1.00 0.00 C ATOM 498 O GLN A 27 13.498 2.247 -2.920 1.00 0.00 O ATOM 499 CB GLN A 27 14.757 4.059 -1.254 1.00 0.00 C ATOM 500 CG GLN A 27 15.568 2.864 -1.760 1.00 0.00 C ATOM 501 CD GLN A 27 16.998 2.902 -1.219 1.00 0.00 C ATOM 502 OE1 GLN A 27 17.965 2.685 -1.930 1.00 0.00 O ATOM 503 NE2 GLN A 27 17.078 3.187 0.078 1.00 0.00 N ATOM 0 H GLN A 27 13.016 6.482 -2.021 1.00 0.00 H new ATOM 0 HA GLN A 27 14.368 5.060 -3.094 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.432 4.866 -0.969 1.00 0.00 H new ATOM 0 HB3 GLN A 27 14.204 3.774 -0.359 1.00 0.00 H new ATOM 0 HG2 GLN A 27 15.084 1.936 -1.454 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.588 2.869 -2.850 1.00 0.00 H new ATOM 0 HE21 GLN A 27 16.228 3.358 0.616 1.00 0.00 H new ATOM 0 HE22 GLN A 27 17.989 3.234 0.535 1.00 0.00 H new ATOM 512 N ARG A 28 11.897 3.709 -3.562 1.00 0.00 N ATOM 513 CA ARG A 28 11.082 2.701 -4.218 1.00 0.00 C ATOM 514 C ARG A 28 9.948 3.362 -5.004 1.00 0.00 C ATOM 515 O ARG A 28 10.095 3.643 -6.193 1.00 0.00 O ATOM 516 CB ARG A 28 10.486 1.727 -3.199 1.00 0.00 C ATOM 517 CG ARG A 28 9.181 1.121 -3.719 1.00 0.00 C ATOM 518 CD ARG A 28 9.078 -0.360 -3.347 1.00 0.00 C ATOM 519 NE ARG A 28 7.778 -0.906 -3.798 1.00 0.00 N ATOM 520 CZ ARG A 28 7.174 -1.977 -3.242 1.00 0.00 C ATOM 521 NH1 ARG A 28 7.748 -2.629 -2.208 1.00 0.00 N ATOM 522 NH2 ARG A 28 6.013 -2.379 -3.725 1.00 0.00 N ATOM 0 H ARG A 28 11.518 4.655 -3.601 1.00 0.00 H new ATOM 0 HA ARG A 28 11.726 2.147 -4.901 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.202 0.932 -2.988 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.301 2.247 -2.259 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.332 1.664 -3.303 1.00 0.00 H new ATOM 0 HG3 ARG A 28 9.130 1.232 -4.802 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.895 -0.917 -3.807 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.178 -0.480 -2.268 1.00 0.00 H new ATOM 0 HE ARG A 28 7.310 -0.444 -4.577 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.646 -2.313 -1.841 1.00 0.00 H new ATOM 0 HH12 ARG A 28 7.284 -3.438 -1.794 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.586 -1.882 -4.507 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.543 -3.187 -3.317 1.00 0.00 H new ATOM 535 N MET A 29 8.844 3.592 -4.309 1.00 0.00 N ATOM 536 CA MET A 29 7.687 4.215 -4.928 1.00 0.00 C ATOM 537 C MET A 29 8.111 5.320 -5.897 1.00 0.00 C ATOM 538 O MET A 29 7.332 5.731 -6.755 1.00 0.00 O ATOM 539 CB MET A 29 6.784 4.806 -3.842 1.00 0.00 C ATOM 540 CG MET A 29 7.572 5.067 -2.556 1.00 0.00 C ATOM 541 SD MET A 29 7.205 3.801 -1.351 1.00 0.00 S ATOM 542 CE MET A 29 5.603 4.357 -0.795 1.00 0.00 C ATOM 0 H MET A 29 8.726 3.358 -3.323 1.00 0.00 H new ATOM 0 HA MET A 29 7.145 3.454 -5.490 1.00 0.00 H new ATOM 0 HB2 MET A 29 6.343 5.737 -4.198 1.00 0.00 H new ATOM 0 HB3 MET A 29 5.961 4.122 -3.636 1.00 0.00 H new ATOM 0 HG2 MET A 29 8.641 5.079 -2.770 1.00 0.00 H new ATOM 0 HG3 MET A 29 7.316 6.048 -2.155 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.658 4.629 0.259 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.296 5.225 -1.379 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.875 3.557 -0.925 1.00 0.00 H new ATOM 552 N HIS A 30 9.346 5.770 -5.727 1.00 0.00 N ATOM 553 CA HIS A 30 9.884 6.819 -6.577 1.00 0.00 C ATOM 554 C HIS A 30 9.941 6.329 -8.025 1.00 0.00 C ATOM 555 O HIS A 30 9.857 7.125 -8.958 1.00 0.00 O ATOM 556 CB HIS A 30 11.243 7.294 -6.058 1.00 0.00 C ATOM 557 CG HIS A 30 12.237 6.182 -5.831 1.00 0.00 C ATOM 558 ND1 HIS A 30 12.389 5.121 -6.707 1.00 0.00 N ATOM 559 CD2 HIS A 30 13.129 5.976 -4.819 1.00 0.00 C ATOM 560 CE1 HIS A 30 13.332 4.319 -6.234 1.00 0.00 C ATOM 561 NE2 HIS A 30 13.789 4.850 -5.063 1.00 0.00 N ATOM 0 H HIS A 30 9.989 5.427 -5.013 1.00 0.00 H new ATOM 0 HA HIS A 30 9.225 7.687 -6.550 1.00 0.00 H new ATOM 0 HB2 HIS A 30 11.664 8.004 -6.770 1.00 0.00 H new ATOM 0 HB3 HIS A 30 11.095 7.832 -5.121 1.00 0.00 H new ATOM 0 HD2 HIS A 30 13.274 6.620 -3.964 1.00 0.00 H new ATOM 0 HE1 HIS A 30 13.678 3.405 -6.695 1.00 0.00 H new ATOM 0 HE2 HIS A 30 14.517 4.448 -4.473 1.00 0.00 H new ATOM 569 N LEU A 31 10.083 5.018 -8.167 1.00 0.00 N ATOM 570 CA LEU A 31 10.152 4.412 -9.486 1.00 0.00 C ATOM 571 C LEU A 31 8.740 4.295 -10.063 1.00 0.00 C ATOM 572 O LEU A 31 7.815 4.951 -9.588 1.00 0.00 O ATOM 573 CB LEU A 31 10.904 3.081 -9.424 1.00 0.00 C ATOM 574 CG LEU A 31 12.246 3.034 -10.159 1.00 0.00 C ATOM 575 CD1 LEU A 31 12.856 1.633 -10.096 1.00 0.00 C ATOM 576 CD2 LEU A 31 12.101 3.533 -11.598 1.00 0.00 C ATOM 0 H LEU A 31 10.152 4.360 -7.391 1.00 0.00 H new ATOM 0 HA LEU A 31 10.723 5.043 -10.167 1.00 0.00 H new ATOM 0 HB2 LEU A 31 11.077 2.832 -8.377 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.260 2.303 -9.834 1.00 0.00 H new ATOM 0 HG LEU A 31 12.937 3.709 -9.653 1.00 0.00 H new ATOM 0 HD11 LEU A 31 13.809 1.627 -10.626 1.00 0.00 H new ATOM 0 HD12 LEU A 31 13.018 1.353 -9.055 1.00 0.00 H new ATOM 0 HD13 LEU A 31 12.177 0.919 -10.562 1.00 0.00 H new ATOM 0 HD21 LEU A 31 13.069 3.489 -12.098 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.389 2.904 -12.131 1.00 0.00 H new ATOM 0 HD23 LEU A 31 11.742 4.562 -11.592 1.00 0.00 H new ATOM 588 N ARG A 32 8.618 3.453 -11.078 1.00 0.00 N ATOM 589 CA ARG A 32 7.334 3.240 -11.726 1.00 0.00 C ATOM 590 C ARG A 32 7.474 2.223 -12.860 1.00 0.00 C ATOM 591 O ARG A 32 6.639 2.177 -13.763 1.00 0.00 O ATOM 592 CB ARG A 32 6.779 4.550 -12.289 1.00 0.00 C ATOM 593 CG ARG A 32 5.282 4.430 -12.579 1.00 0.00 C ATOM 594 CD ARG A 32 4.456 5.106 -11.482 1.00 0.00 C ATOM 595 NE ARG A 32 4.653 6.572 -11.530 1.00 0.00 N ATOM 596 CZ ARG A 32 4.091 7.381 -12.454 1.00 0.00 C ATOM 597 NH1 ARG A 32 3.292 6.873 -13.416 1.00 0.00 N ATOM 598 NH2 ARG A 32 4.337 8.678 -12.402 1.00 0.00 N ATOM 0 H ARG A 32 9.388 2.909 -11.468 1.00 0.00 H new ATOM 0 HA ARG A 32 6.642 2.858 -10.976 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.952 5.358 -11.578 1.00 0.00 H new ATOM 0 HB3 ARG A 32 7.311 4.811 -13.204 1.00 0.00 H new ATOM 0 HG2 ARG A 32 5.057 4.887 -13.543 1.00 0.00 H new ATOM 0 HG3 ARG A 32 5.005 3.378 -12.652 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.400 4.868 -11.612 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.751 4.723 -10.505 1.00 0.00 H new ATOM 0 HE ARG A 32 5.250 6.998 -10.821 1.00 0.00 H new ATOM 0 HH11 ARG A 32 3.108 5.870 -13.449 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.872 7.492 -14.110 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.943 9.053 -11.672 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.921 9.304 -13.092 1.00 0.00 H new ATOM 611 N GLN A 33 8.533 1.432 -12.776 1.00 0.00 N ATOM 612 CA GLN A 33 8.792 0.419 -13.785 1.00 0.00 C ATOM 613 C GLN A 33 7.602 -0.537 -13.893 1.00 0.00 C ATOM 614 O GLN A 33 7.511 -1.314 -14.842 1.00 0.00 O ATOM 615 CB GLN A 33 10.082 -0.345 -13.476 1.00 0.00 C ATOM 616 CG GLN A 33 9.853 -1.388 -12.382 1.00 0.00 C ATOM 617 CD GLN A 33 10.137 -0.802 -10.997 1.00 0.00 C ATOM 618 OE1 GLN A 33 11.173 -1.033 -10.397 1.00 0.00 O ATOM 619 NE2 GLN A 33 9.159 -0.033 -10.524 1.00 0.00 N ATOM 0 H GLN A 33 9.222 1.472 -12.025 1.00 0.00 H new ATOM 0 HA GLN A 33 8.924 0.916 -14.746 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.444 -0.835 -14.380 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.856 0.354 -13.160 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.824 -1.746 -12.425 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.498 -2.250 -12.555 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.317 0.119 -11.079 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.252 0.404 -9.607 1.00 0.00 H new ATOM 628 N TYR A 34 6.721 -0.448 -12.908 1.00 0.00 N ATOM 629 CA TYR A 34 5.540 -1.296 -12.881 1.00 0.00 C ATOM 630 C TYR A 34 4.377 -0.639 -13.628 1.00 0.00 C ATOM 631 O TYR A 34 3.216 -0.834 -13.270 1.00 0.00 O ATOM 632 CB TYR A 34 5.164 -1.447 -11.406 1.00 0.00 C ATOM 633 CG TYR A 34 4.270 -0.326 -10.874 1.00 0.00 C ATOM 634 CD1 TYR A 34 4.823 0.887 -10.517 1.00 0.00 C ATOM 635 CD2 TYR A 34 2.910 -0.527 -10.751 1.00 0.00 C ATOM 636 CE1 TYR A 34 3.981 1.942 -10.017 1.00 0.00 C ATOM 637 CE2 TYR A 34 2.069 0.528 -10.250 1.00 0.00 C ATOM 638 CZ TYR A 34 2.646 1.711 -9.907 1.00 0.00 C ATOM 639 OH TYR A 34 1.850 2.708 -9.434 1.00 0.00 O ATOM 0 H TYR A 34 6.801 0.198 -12.123 1.00 0.00 H new ATOM 0 HA TYR A 34 5.743 -2.254 -13.361 1.00 0.00 H new ATOM 0 HB2 TYR A 34 4.655 -2.401 -11.267 1.00 0.00 H new ATOM 0 HB3 TYR A 34 6.077 -1.483 -10.811 1.00 0.00 H new ATOM 0 HD1 TYR A 34 5.887 1.045 -10.613 1.00 0.00 H new ATOM 0 HD2 TYR A 34 2.477 -1.476 -11.031 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.401 2.896 -9.735 1.00 0.00 H new ATOM 0 HE2 TYR A 34 1.004 0.384 -10.149 1.00 0.00 H new ATOM 0 HH TYR A 34 0.920 2.401 -9.411 1.00 0.00 H new ATOM 649 N GLU A 35 4.729 0.124 -14.652 1.00 0.00 N ATOM 650 CA GLU A 35 3.729 0.811 -15.452 1.00 0.00 C ATOM 651 C GLU A 35 2.739 -0.197 -16.042 1.00 0.00 C ATOM 652 O GLU A 35 2.603 -1.309 -15.534 1.00 0.00 O ATOM 653 CB GLU A 35 4.385 1.644 -16.553 1.00 0.00 C ATOM 654 CG GLU A 35 3.632 2.959 -16.768 1.00 0.00 C ATOM 655 CD GLU A 35 3.840 3.483 -18.190 1.00 0.00 C ATOM 656 OE1 GLU A 35 4.944 3.361 -18.741 1.00 0.00 O ATOM 657 OE2 GLU A 35 2.803 4.034 -18.725 1.00 0.00 O ATOM 0 H GLU A 35 5.693 0.282 -14.946 1.00 0.00 H new ATOM 0 HA GLU A 35 3.180 1.495 -14.804 1.00 0.00 H new ATOM 0 HB2 GLU A 35 5.421 1.853 -16.287 1.00 0.00 H new ATOM 0 HB3 GLU A 35 4.403 1.075 -17.483 1.00 0.00 H new ATOM 0 HG2 GLU A 35 2.568 2.807 -16.584 1.00 0.00 H new ATOM 0 HG3 GLU A 35 3.977 3.702 -16.049 1.00 0.00 H new ATOM 665 N LEU A 36 2.073 0.230 -17.106 1.00 0.00 N ATOM 666 CA LEU A 36 1.100 -0.621 -17.770 1.00 0.00 C ATOM 667 C LEU A 36 1.667 -2.037 -17.891 1.00 0.00 C ATOM 668 O LEU A 36 0.912 -3.007 -17.948 1.00 0.00 O ATOM 669 CB LEU A 36 0.681 -0.010 -19.109 1.00 0.00 C ATOM 670 CG LEU A 36 1.745 -0.009 -20.209 1.00 0.00 C ATOM 671 CD1 LEU A 36 2.973 0.796 -19.783 1.00 0.00 C ATOM 672 CD2 LEU A 36 2.110 -1.437 -20.619 1.00 0.00 C ATOM 0 H LEU A 36 2.188 1.153 -17.524 1.00 0.00 H new ATOM 0 HA LEU A 36 0.188 -0.692 -17.178 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.191 -0.551 -19.475 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.367 1.019 -18.934 1.00 0.00 H new ATOM 0 HG LEU A 36 1.327 0.482 -21.088 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.714 0.781 -20.583 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.680 1.826 -19.579 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.402 0.356 -18.883 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.868 -1.408 -21.402 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.501 -1.975 -19.755 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.222 -1.947 -20.992 1.00 0.00 H new ATOM 684 N LEU A 37 2.989 -2.110 -17.927 1.00 0.00 N ATOM 685 CA LEU A 37 3.663 -3.393 -18.040 1.00 0.00 C ATOM 686 C LEU A 37 2.910 -4.436 -17.211 1.00 0.00 C ATOM 687 O LEU A 37 2.261 -5.321 -17.765 1.00 0.00 O ATOM 688 CB LEU A 37 5.140 -3.256 -17.662 1.00 0.00 C ATOM 689 CG LEU A 37 6.142 -3.405 -18.808 1.00 0.00 C ATOM 690 CD1 LEU A 37 7.561 -3.069 -18.342 1.00 0.00 C ATOM 691 CD2 LEU A 37 6.060 -4.800 -19.430 1.00 0.00 C ATOM 0 H LEU A 37 3.611 -1.303 -17.880 1.00 0.00 H new ATOM 0 HA LEU A 37 3.652 -3.740 -19.073 1.00 0.00 H new ATOM 0 HB2 LEU A 37 5.288 -2.279 -17.201 1.00 0.00 H new ATOM 0 HB3 LEU A 37 5.371 -4.004 -16.904 1.00 0.00 H new ATOM 0 HG LEU A 37 5.879 -2.689 -19.587 1.00 0.00 H new ATOM 0 HD11 LEU A 37 8.254 -3.183 -19.175 1.00 0.00 H new ATOM 0 HD12 LEU A 37 7.592 -2.041 -17.982 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.849 -3.744 -17.536 1.00 0.00 H new ATOM 0 HD21 LEU A 37 6.783 -4.879 -20.242 1.00 0.00 H new ATOM 0 HD22 LEU A 37 6.283 -5.550 -18.671 1.00 0.00 H new ATOM 0 HD23 LEU A 37 5.056 -4.966 -19.820 1.00 0.00 H new