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= -0.0624 K(o=-0.062,f=-1.5!) USER MOD Single : A 27 GLN : amide:sc= -7.33! C(o=-7.3!,f=-11!) USER MOD Single : A 29 MET CE :methyl -158:sc= -0.562 (180deg=-2.53!) USER MOD Single : A 30 HIS : no HD1:sc= -13.6! C(o=-14!,f=-21!) USER MOD Single : A 33 GLN :FLIP amide:sc= -3.93! C(o=-9.5!,f=-3.9!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 325 N ARG A 17 25.027 3.640 -3.735 1.00 0.00 N ATOM 326 CA ARG A 17 24.129 3.873 -4.853 1.00 0.00 C ATOM 327 C ARG A 17 22.687 4.006 -4.358 1.00 0.00 C ATOM 328 O ARG A 17 21.837 4.558 -5.054 1.00 0.00 O ATOM 329 CB ARG A 17 24.207 2.731 -5.869 1.00 0.00 C ATOM 330 CG ARG A 17 25.662 2.397 -6.206 1.00 0.00 C ATOM 331 CD ARG A 17 26.089 3.071 -7.512 1.00 0.00 C ATOM 332 NE ARG A 17 26.918 2.143 -8.314 1.00 0.00 N ATOM 333 CZ ARG A 17 27.277 2.364 -9.596 1.00 0.00 C ATOM 334 NH1 ARG A 17 26.885 3.488 -10.233 1.00 0.00 N ATOM 335 NH2 ARG A 17 28.019 1.467 -10.217 1.00 0.00 N ATOM 0 HA ARG A 17 24.438 4.799 -5.338 1.00 0.00 H new ATOM 0 HB2 ARG A 17 23.711 1.847 -5.468 1.00 0.00 H new ATOM 0 HB3 ARG A 17 23.674 3.011 -6.778 1.00 0.00 H new ATOM 0 HG2 ARG A 17 26.312 2.724 -5.394 1.00 0.00 H new ATOM 0 HG3 ARG A 17 25.780 1.317 -6.294 1.00 0.00 H new ATOM 0 HD2 ARG A 17 25.209 3.370 -8.081 1.00 0.00 H new ATOM 0 HD3 ARG A 17 26.652 3.979 -7.295 1.00 0.00 H new ATOM 0 HE ARG A 17 27.238 1.282 -7.870 1.00 0.00 H new ATOM 0 HH11 ARG A 17 26.313 4.178 -9.745 1.00 0.00 H new ATOM 0 HH12 ARG A 17 27.161 3.648 -11.202 1.00 0.00 H new ATOM 0 HH21 ARG A 17 28.313 0.621 -9.728 1.00 0.00 H new ATOM 0 HH22 ARG A 17 28.299 1.619 -11.186 1.00 0.00 H new ATOM 348 N VAL A 18 22.457 3.494 -3.158 1.00 0.00 N ATOM 349 CA VAL A 18 21.134 3.549 -2.562 1.00 0.00 C ATOM 350 C VAL A 18 20.776 5.005 -2.262 1.00 0.00 C ATOM 351 O VAL A 18 19.769 5.514 -2.753 1.00 0.00 O ATOM 352 CB VAL A 18 21.081 2.652 -1.323 1.00 0.00 C ATOM 353 CG1 VAL A 18 19.941 3.072 -0.392 1.00 0.00 C ATOM 354 CG2 VAL A 18 20.954 1.180 -1.716 1.00 0.00 C ATOM 0 H VAL A 18 23.165 3.039 -2.582 1.00 0.00 H new ATOM 0 HA VAL A 18 20.385 3.166 -3.256 1.00 0.00 H new ATOM 0 HB VAL A 18 22.019 2.773 -0.781 1.00 0.00 H new ATOM 0 HG11 VAL A 18 19.925 2.419 0.481 1.00 0.00 H new ATOM 0 HG12 VAL A 18 20.094 4.103 -0.072 1.00 0.00 H new ATOM 0 HG13 VAL A 18 18.991 2.994 -0.921 1.00 0.00 H new ATOM 0 HG21 VAL A 18 20.919 0.565 -0.817 1.00 0.00 H new ATOM 0 HG22 VAL A 18 20.040 1.035 -2.291 1.00 0.00 H new ATOM 0 HG23 VAL A 18 21.813 0.889 -2.321 1.00 0.00 H new ATOM 364 N PHE A 19 21.618 5.636 -1.457 1.00 0.00 N ATOM 365 CA PHE A 19 21.402 7.023 -1.085 1.00 0.00 C ATOM 366 C PHE A 19 21.082 7.877 -2.315 1.00 0.00 C ATOM 367 O PHE A 19 20.493 8.950 -2.194 1.00 0.00 O ATOM 368 CB PHE A 19 22.704 7.525 -0.456 1.00 0.00 C ATOM 369 CG PHE A 19 23.276 6.596 0.616 1.00 0.00 C ATOM 370 CD1 PHE A 19 22.676 6.510 1.834 1.00 0.00 C ATOM 371 CD2 PHE A 19 24.385 5.854 0.350 1.00 0.00 C ATOM 372 CE1 PHE A 19 23.207 5.647 2.828 1.00 0.00 C ATOM 373 CE2 PHE A 19 24.916 4.990 1.345 1.00 0.00 C ATOM 374 CZ PHE A 19 24.316 4.906 2.563 1.00 0.00 C ATOM 0 H PHE A 19 22.452 5.211 -1.052 1.00 0.00 H new ATOM 0 HA PHE A 19 20.561 7.097 -0.395 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.448 7.657 -1.242 1.00 0.00 H new ATOM 0 HB3 PHE A 19 22.528 8.506 -0.015 1.00 0.00 H new ATOM 0 HD1 PHE A 19 21.795 7.099 2.045 1.00 0.00 H new ATOM 0 HD2 PHE A 19 24.861 5.922 -0.617 1.00 0.00 H new ATOM 0 HE1 PHE A 19 22.730 5.579 3.795 1.00 0.00 H new ATOM 0 HE2 PHE A 19 25.796 4.400 1.134 1.00 0.00 H new ATOM 0 HZ PHE A 19 24.721 4.250 3.320 1.00 0.00 H new ATOM 384 N ASN A 20 21.484 7.366 -3.469 1.00 0.00 N ATOM 385 CA ASN A 20 21.247 8.068 -4.720 1.00 0.00 C ATOM 386 C ASN A 20 19.740 8.166 -4.968 1.00 0.00 C ATOM 387 O ASN A 20 19.212 9.256 -5.178 1.00 0.00 O ATOM 388 CB ASN A 20 21.872 7.319 -5.899 1.00 0.00 C ATOM 389 CG ASN A 20 22.248 8.285 -7.025 1.00 0.00 C ATOM 390 OD1 ASN A 20 21.987 9.475 -6.969 1.00 0.00 O ATOM 391 ND2 ASN A 20 22.874 7.707 -8.046 1.00 0.00 N ATOM 0 H ASN A 20 21.972 6.475 -3.565 1.00 0.00 H new ATOM 0 HA ASN A 20 21.697 9.058 -4.641 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.760 6.782 -5.564 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.171 6.573 -6.274 1.00 0.00 H new ATOM 0 HD21 ASN A 20 23.167 8.266 -8.847 1.00 0.00 H new ATOM 0 HD22 ASN A 20 23.061 6.704 -8.028 1.00 0.00 H new ATOM 398 N ASP A 21 19.091 7.011 -4.933 1.00 0.00 N ATOM 399 CA ASP A 21 17.656 6.953 -5.152 1.00 0.00 C ATOM 400 C ASP A 21 16.932 7.172 -3.821 1.00 0.00 C ATOM 401 O ASP A 21 15.753 7.518 -3.801 1.00 0.00 O ATOM 402 CB ASP A 21 17.236 5.586 -5.697 1.00 0.00 C ATOM 403 CG ASP A 21 18.036 5.100 -6.908 1.00 0.00 C ATOM 404 OD1 ASP A 21 18.909 5.814 -7.425 1.00 0.00 O ATOM 405 OD2 ASP A 21 17.728 3.920 -7.327 1.00 0.00 O ATOM 0 H ASP A 21 19.533 6.109 -4.756 1.00 0.00 H new ATOM 0 HA ASP A 21 17.394 7.726 -5.875 1.00 0.00 H new ATOM 0 HB2 ASP A 21 17.329 4.849 -4.899 1.00 0.00 H new ATOM 0 HB3 ASP A 21 16.182 5.629 -5.970 1.00 0.00 H new ATOM 411 N ALA A 22 17.671 6.963 -2.741 1.00 0.00 N ATOM 412 CA ALA A 22 17.116 7.134 -1.410 1.00 0.00 C ATOM 413 C ALA A 22 16.691 8.592 -1.222 1.00 0.00 C ATOM 414 O ALA A 22 15.849 8.893 -0.378 1.00 0.00 O ATOM 415 CB ALA A 22 18.141 6.686 -0.367 1.00 0.00 C ATOM 0 H ALA A 22 18.650 6.677 -2.761 1.00 0.00 H new ATOM 0 HA ALA A 22 16.229 6.513 -1.282 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.724 6.815 0.632 1.00 0.00 H new ATOM 0 HB2 ALA A 22 18.386 5.636 -0.525 1.00 0.00 H new ATOM 0 HB3 ALA A 22 19.045 7.288 -0.463 1.00 0.00 H new ATOM 421 N ARG A 23 17.294 9.458 -2.023 1.00 0.00 N ATOM 422 CA ARG A 23 16.989 10.876 -1.956 1.00 0.00 C ATOM 423 C ARG A 23 15.862 11.225 -2.930 1.00 0.00 C ATOM 424 O ARG A 23 16.000 12.135 -3.747 1.00 0.00 O ATOM 425 CB ARG A 23 18.221 11.721 -2.289 1.00 0.00 C ATOM 426 CG ARG A 23 18.786 11.349 -3.661 1.00 0.00 C ATOM 427 CD ARG A 23 19.269 12.592 -4.412 1.00 0.00 C ATOM 428 NE ARG A 23 19.065 12.417 -5.866 1.00 0.00 N ATOM 429 CZ ARG A 23 17.931 12.752 -6.518 1.00 0.00 C ATOM 430 NH1 ARG A 23 16.888 13.284 -5.846 1.00 0.00 N ATOM 431 NH2 ARG A 23 17.857 12.551 -7.820 1.00 0.00 N ATOM 0 H ARG A 23 17.992 9.204 -2.722 1.00 0.00 H new ATOM 0 HA ARG A 23 16.674 11.098 -0.937 1.00 0.00 H new ATOM 0 HB2 ARG A 23 17.956 12.778 -2.275 1.00 0.00 H new ATOM 0 HB3 ARG A 23 18.985 11.574 -1.525 1.00 0.00 H new ATOM 0 HG2 ARG A 23 19.613 10.649 -3.540 1.00 0.00 H new ATOM 0 HG3 ARG A 23 18.021 10.840 -4.247 1.00 0.00 H new ATOM 0 HD2 ARG A 23 18.726 13.471 -4.064 1.00 0.00 H new ATOM 0 HD3 ARG A 23 20.325 12.766 -4.203 1.00 0.00 H new ATOM 0 HE ARG A 23 19.829 12.018 -6.411 1.00 0.00 H new ATOM 0 HH11 ARG A 23 16.954 13.435 -4.839 1.00 0.00 H new ATOM 0 HH12 ARG A 23 16.034 13.535 -6.345 1.00 0.00 H new ATOM 0 HH21 ARG A 23 18.650 12.148 -8.320 1.00 0.00 H new ATOM 0 HH22 ARG A 23 17.007 12.799 -8.327 1.00 0.00 H new ATOM 444 N ASP A 24 14.771 10.481 -2.814 1.00 0.00 N ATOM 445 CA ASP A 24 13.621 10.699 -3.674 1.00 0.00 C ATOM 446 C ASP A 24 12.345 10.675 -2.829 1.00 0.00 C ATOM 447 O ASP A 24 11.765 11.721 -2.546 1.00 0.00 O ATOM 448 CB ASP A 24 13.509 9.601 -4.733 1.00 0.00 C ATOM 449 CG ASP A 24 14.155 9.931 -6.079 1.00 0.00 C ATOM 450 OD1 ASP A 24 14.403 11.103 -6.398 1.00 0.00 O ATOM 451 OD2 ASP A 24 14.409 8.911 -6.827 1.00 0.00 O ATOM 0 H ASP A 24 14.660 9.726 -2.137 1.00 0.00 H new ATOM 0 HA ASP A 24 13.747 11.663 -4.167 1.00 0.00 H new ATOM 0 HB2 ASP A 24 13.965 8.692 -4.341 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.454 9.382 -4.898 1.00 0.00 H new ATOM 457 N ILE A 25 11.948 9.469 -2.451 1.00 0.00 N ATOM 458 CA ILE A 25 10.751 9.294 -1.645 1.00 0.00 C ATOM 459 C ILE A 25 10.976 8.155 -0.648 1.00 0.00 C ATOM 460 O ILE A 25 10.951 8.372 0.563 1.00 0.00 O ATOM 461 CB ILE A 25 9.527 9.096 -2.540 1.00 0.00 C ATOM 462 CG1 ILE A 25 9.579 10.024 -3.755 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.232 9.269 -1.742 1.00 0.00 C ATOM 464 CD1 ILE A 25 9.313 11.474 -3.349 1.00 0.00 C ATOM 0 H ILE A 25 12.433 8.604 -2.688 1.00 0.00 H new ATOM 0 HA ILE A 25 10.548 10.193 -1.063 1.00 0.00 H new ATOM 0 HB ILE A 25 9.541 8.073 -2.916 1.00 0.00 H new ATOM 0 HG12 ILE A 25 10.556 9.950 -4.232 1.00 0.00 H new ATOM 0 HG13 ILE A 25 8.840 9.707 -4.491 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.376 9.123 -2.401 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.200 8.534 -0.937 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.197 10.273 -1.318 1.00 0.00 H new ATOM 0 HD11 ILE A 25 9.356 12.113 -4.231 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.325 11.549 -2.894 1.00 0.00 H new ATOM 0 HD13 ILE A 25 10.068 11.795 -2.632 1.00 0.00 H new ATOM 476 N ILE A 26 11.191 6.967 -1.194 1.00 0.00 N ATOM 477 CA ILE A 26 11.419 5.794 -0.368 1.00 0.00 C ATOM 478 C ILE A 26 12.138 4.726 -1.194 1.00 0.00 C ATOM 479 O ILE A 26 11.725 3.568 -1.213 1.00 0.00 O ATOM 480 CB ILE A 26 10.106 5.311 0.252 1.00 0.00 C ATOM 481 CG1 ILE A 26 9.747 6.137 1.489 1.00 0.00 C ATOM 482 CG2 ILE A 26 10.163 3.814 0.559 1.00 0.00 C ATOM 483 CD1 ILE A 26 8.791 7.276 1.130 1.00 0.00 C ATOM 0 H ILE A 26 11.212 6.792 -2.199 1.00 0.00 H new ATOM 0 HA ILE A 26 12.069 6.040 0.471 1.00 0.00 H new ATOM 0 HB ILE A 26 9.309 5.460 -0.477 1.00 0.00 H new ATOM 0 HG12 ILE A 26 9.286 5.494 2.239 1.00 0.00 H new ATOM 0 HG13 ILE A 26 10.654 6.546 1.934 1.00 0.00 H new ATOM 0 HG21 ILE A 26 9.218 3.497 0.999 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.338 3.260 -0.363 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.974 3.617 1.260 1.00 0.00 H new ATOM 0 HD11 ILE A 26 8.552 7.847 2.027 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.264 7.931 0.398 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.875 6.863 0.708 1.00 0.00 H new ATOM 495 N GLN A 27 13.203 5.154 -1.857 1.00 0.00 N ATOM 496 CA GLN A 27 13.983 4.248 -2.683 1.00 0.00 C ATOM 497 C GLN A 27 13.081 3.174 -3.294 1.00 0.00 C ATOM 498 O GLN A 27 13.454 2.004 -3.354 1.00 0.00 O ATOM 499 CB GLN A 27 15.121 3.615 -1.878 1.00 0.00 C ATOM 500 CG GLN A 27 15.757 2.456 -2.648 1.00 0.00 C ATOM 501 CD GLN A 27 17.271 2.416 -2.427 1.00 0.00 C ATOM 502 OE1 GLN A 27 18.027 3.188 -2.993 1.00 0.00 O ATOM 503 NE2 GLN A 27 17.668 1.476 -1.575 1.00 0.00 N ATOM 0 H GLN A 27 13.544 6.115 -1.839 1.00 0.00 H new ATOM 0 HA GLN A 27 14.430 4.822 -3.494 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.877 4.368 -1.656 1.00 0.00 H new ATOM 0 HB3 GLN A 27 14.739 3.256 -0.922 1.00 0.00 H new ATOM 0 HG2 GLN A 27 15.314 1.514 -2.326 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.544 2.561 -3.712 1.00 0.00 H new ATOM 0 HE21 GLN A 27 16.981 0.863 -1.136 1.00 0.00 H new ATOM 0 HE22 GLN A 27 18.659 1.368 -1.360 1.00 0.00 H new ATOM 512 N ARG A 28 11.909 3.611 -3.731 1.00 0.00 N ATOM 513 CA ARG A 28 10.949 2.703 -4.335 1.00 0.00 C ATOM 514 C ARG A 28 9.782 3.487 -4.939 1.00 0.00 C ATOM 515 O ARG A 28 9.793 3.807 -6.126 1.00 0.00 O ATOM 516 CB ARG A 28 10.409 1.709 -3.305 1.00 0.00 C ATOM 517 CG ARG A 28 8.992 1.259 -3.668 1.00 0.00 C ATOM 518 CD ARG A 28 8.793 -0.227 -3.365 1.00 0.00 C ATOM 519 NE ARG A 28 7.405 -0.627 -3.686 1.00 0.00 N ATOM 520 CZ ARG A 28 6.780 -1.693 -3.142 1.00 0.00 C ATOM 521 NH1 ARG A 28 7.416 -2.476 -2.244 1.00 0.00 N ATOM 522 NH2 ARG A 28 5.538 -1.959 -3.500 1.00 0.00 N ATOM 0 H ARG A 28 11.602 4.582 -3.679 1.00 0.00 H new ATOM 0 HA ARG A 28 11.464 2.151 -5.121 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.067 0.842 -3.251 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.406 2.169 -2.317 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.265 1.848 -3.109 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.807 1.446 -4.726 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.496 -0.823 -3.947 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.003 -0.424 -2.314 1.00 0.00 H new ATOM 0 HE ARG A 28 6.888 -0.062 -4.360 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.376 -2.264 -1.972 1.00 0.00 H new ATOM 0 HH12 ARG A 28 6.936 -3.279 -1.838 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.064 -1.363 -4.179 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.052 -2.761 -3.098 1.00 0.00 H new ATOM 535 N MET A 29 8.803 3.773 -4.093 1.00 0.00 N ATOM 536 CA MET A 29 7.631 4.513 -4.528 1.00 0.00 C ATOM 537 C MET A 29 8.028 5.696 -5.413 1.00 0.00 C ATOM 538 O MET A 29 7.182 6.282 -6.089 1.00 0.00 O ATOM 539 CB MET A 29 6.866 5.023 -3.305 1.00 0.00 C ATOM 540 CG MET A 29 7.816 5.673 -2.297 1.00 0.00 C ATOM 541 SD MET A 29 6.907 6.195 -0.851 1.00 0.00 S ATOM 542 CE MET A 29 5.496 6.959 -1.631 1.00 0.00 C ATOM 0 H MET A 29 8.798 3.506 -3.109 1.00 0.00 H new ATOM 0 HA MET A 29 6.997 3.844 -5.110 1.00 0.00 H new ATOM 0 HB2 MET A 29 6.112 5.745 -3.618 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.337 4.196 -2.831 1.00 0.00 H new ATOM 0 HG2 MET A 29 8.595 4.967 -2.011 1.00 0.00 H new ATOM 0 HG3 MET A 29 8.313 6.529 -2.753 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.034 7.663 -0.939 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.819 7.490 -2.527 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.772 6.192 -1.905 1.00 0.00 H new ATOM 552 N HIS A 30 9.313 6.014 -5.381 1.00 0.00 N ATOM 553 CA HIS A 30 9.832 7.118 -6.171 1.00 0.00 C ATOM 554 C HIS A 30 9.792 6.749 -7.655 1.00 0.00 C ATOM 555 O HIS A 30 9.787 7.627 -8.516 1.00 0.00 O ATOM 556 CB HIS A 30 11.231 7.514 -5.696 1.00 0.00 C ATOM 557 CG HIS A 30 12.237 6.389 -5.737 1.00 0.00 C ATOM 558 ND1 HIS A 30 12.151 5.339 -6.635 1.00 0.00 N ATOM 559 CD2 HIS A 30 13.349 6.159 -4.982 1.00 0.00 C ATOM 560 CE1 HIS A 30 13.171 4.520 -6.421 1.00 0.00 C ATOM 561 NE2 HIS A 30 13.912 5.030 -5.395 1.00 0.00 N ATOM 0 H HIS A 30 10.011 5.526 -4.820 1.00 0.00 H new ATOM 0 HA HIS A 30 9.202 7.997 -6.034 1.00 0.00 H new ATOM 0 HB2 HIS A 30 11.594 8.335 -6.315 1.00 0.00 H new ATOM 0 HB3 HIS A 30 11.164 7.890 -4.675 1.00 0.00 H new ATOM 0 HD2 HIS A 30 13.711 6.789 -4.183 1.00 0.00 H new ATOM 0 HE1 HIS A 30 13.379 3.609 -6.963 1.00 0.00 H new ATOM 0 HE2 HIS A 30 14.759 4.613 -5.009 1.00 0.00 H new ATOM 569 N LEU A 31 9.765 5.449 -7.908 1.00 0.00 N ATOM 570 CA LEU A 31 9.724 4.953 -9.273 1.00 0.00 C ATOM 571 C LEU A 31 8.269 4.736 -9.691 1.00 0.00 C ATOM 572 O LEU A 31 7.350 5.202 -9.018 1.00 0.00 O ATOM 573 CB LEU A 31 10.597 3.704 -9.416 1.00 0.00 C ATOM 574 CG LEU A 31 12.077 3.951 -9.718 1.00 0.00 C ATOM 575 CD1 LEU A 31 12.744 2.686 -10.260 1.00 0.00 C ATOM 576 CD2 LEU A 31 12.253 5.142 -10.662 1.00 0.00 C ATOM 0 H LEU A 31 9.771 4.724 -7.191 1.00 0.00 H new ATOM 0 HA LEU A 31 10.145 5.689 -9.957 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.526 3.128 -8.493 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.183 3.084 -10.211 1.00 0.00 H new ATOM 0 HG LEU A 31 12.579 4.204 -8.784 1.00 0.00 H new ATOM 0 HD11 LEU A 31 13.795 2.889 -10.466 1.00 0.00 H new ATOM 0 HD12 LEU A 31 12.667 1.889 -9.521 1.00 0.00 H new ATOM 0 HD13 LEU A 31 12.247 2.378 -11.180 1.00 0.00 H new ATOM 0 HD21 LEU A 31 13.314 5.296 -10.860 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.734 4.943 -11.600 1.00 0.00 H new ATOM 0 HD23 LEU A 31 11.837 6.037 -10.200 1.00 0.00 H new ATOM 588 N ARG A 32 8.103 4.029 -10.798 1.00 0.00 N ATOM 589 CA ARG A 32 6.774 3.744 -11.313 1.00 0.00 C ATOM 590 C ARG A 32 6.867 2.917 -12.597 1.00 0.00 C ATOM 591 O ARG A 32 5.948 2.925 -13.413 1.00 0.00 O ATOM 592 CB ARG A 32 6.007 5.036 -11.602 1.00 0.00 C ATOM 593 CG ARG A 32 4.548 4.741 -11.954 1.00 0.00 C ATOM 594 CD ARG A 32 3.603 5.301 -10.890 1.00 0.00 C ATOM 595 NE ARG A 32 2.761 6.371 -11.472 1.00 0.00 N ATOM 596 CZ ARG A 32 1.551 6.727 -10.992 1.00 0.00 C ATOM 597 NH1 ARG A 32 1.030 6.102 -9.915 1.00 0.00 N ATOM 598 NH2 ARG A 32 0.885 7.698 -11.591 1.00 0.00 N ATOM 0 H ARG A 32 8.867 3.644 -11.354 1.00 0.00 H new ATOM 0 HA ARG A 32 6.238 3.178 -10.551 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.049 5.691 -10.732 1.00 0.00 H new ATOM 0 HB3 ARG A 32 6.483 5.569 -12.425 1.00 0.00 H new ATOM 0 HG2 ARG A 32 4.309 5.177 -12.924 1.00 0.00 H new ATOM 0 HG3 ARG A 32 4.403 3.665 -12.044 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.972 4.504 -10.497 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.178 5.695 -10.052 1.00 0.00 H new ATOM 0 HE ARG A 32 3.118 6.870 -12.287 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.552 5.354 -9.457 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.115 6.377 -9.559 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.287 8.166 -12.403 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -0.031 7.980 -11.241 1.00 0.00 H new ATOM 611 N GLN A 33 7.988 2.224 -12.736 1.00 0.00 N ATOM 612 CA GLN A 33 8.214 1.393 -13.907 1.00 0.00 C ATOM 613 C GLN A 33 7.341 0.139 -13.844 1.00 0.00 C ATOM 614 O GLN A 33 7.268 -0.620 -14.809 1.00 0.00 O ATOM 615 CB GLN A 33 9.693 1.026 -14.041 1.00 0.00 C ATOM 616 CG GLN A 33 10.468 2.130 -14.764 1.00 0.00 C ATOM 617 CD GLN A 33 10.887 3.234 -13.791 1.00 0.00 C ATOM 618 OE1 GLN A 33 9.869 3.816 -13.164 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 12.057 3.535 -13.620 1.00 0.00 N flip ATOM 0 H GLN A 33 8.749 2.221 -12.057 1.00 0.00 H new ATOM 0 HA GLN A 33 7.933 1.963 -14.793 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.122 0.863 -13.052 1.00 0.00 H new ATOM 0 HB3 GLN A 33 9.791 0.089 -14.589 1.00 0.00 H new ATOM 0 HG2 GLN A 33 11.352 1.706 -15.241 1.00 0.00 H new ATOM 0 HG3 GLN A 33 9.851 2.554 -15.556 1.00 0.00 H new ATOM 0 HE21 GLN A 33 12.790 3.047 -14.135 1.00 0.00 H new ATOM 0 HE22 GLN A 33 12.302 4.275 -12.962 1.00 0.00 H new ATOM 628 N TYR A 34 6.701 -0.041 -12.698 1.00 0.00 N ATOM 629 CA TYR A 34 5.836 -1.191 -12.496 1.00 0.00 C ATOM 630 C TYR A 34 4.448 -0.944 -13.093 1.00 0.00 C ATOM 631 O TYR A 34 3.437 -1.298 -12.489 1.00 0.00 O ATOM 632 CB TYR A 34 5.703 -1.359 -10.982 1.00 0.00 C ATOM 633 CG TYR A 34 6.858 -2.129 -10.338 1.00 0.00 C ATOM 634 CD1 TYR A 34 8.144 -1.636 -10.415 1.00 0.00 C ATOM 635 CD2 TYR A 34 6.613 -3.317 -9.679 1.00 0.00 C ATOM 636 CE1 TYR A 34 9.231 -2.360 -9.809 1.00 0.00 C ATOM 637 CE2 TYR A 34 7.700 -4.042 -9.073 1.00 0.00 C ATOM 638 CZ TYR A 34 8.955 -3.528 -9.168 1.00 0.00 C ATOM 639 OH TYR A 34 9.982 -4.212 -8.595 1.00 0.00 O ATOM 0 H TYR A 34 6.764 0.590 -11.899 1.00 0.00 H new ATOM 0 HA TYR A 34 6.253 -2.074 -12.979 1.00 0.00 H new ATOM 0 HB2 TYR A 34 5.636 -0.373 -10.522 1.00 0.00 H new ATOM 0 HB3 TYR A 34 4.769 -1.877 -10.765 1.00 0.00 H new ATOM 0 HD1 TYR A 34 8.336 -0.706 -10.930 1.00 0.00 H new ATOM 0 HD2 TYR A 34 5.606 -3.703 -9.618 1.00 0.00 H new ATOM 0 HE1 TYR A 34 10.242 -1.985 -9.862 1.00 0.00 H new ATOM 0 HE2 TYR A 34 7.522 -4.973 -8.555 1.00 0.00 H new ATOM 0 HH TYR A 34 9.637 -5.026 -8.172 1.00 0.00 H new ATOM 649 N GLU A 35 4.446 -0.340 -14.272 1.00 0.00 N ATOM 650 CA GLU A 35 3.199 -0.043 -14.957 1.00 0.00 C ATOM 651 C GLU A 35 2.400 -1.327 -15.187 1.00 0.00 C ATOM 652 O GLU A 35 2.597 -2.319 -14.487 1.00 0.00 O ATOM 653 CB GLU A 35 3.460 0.686 -16.278 1.00 0.00 C ATOM 654 CG GLU A 35 2.438 1.803 -16.498 1.00 0.00 C ATOM 655 CD GLU A 35 2.489 2.316 -17.938 1.00 0.00 C ATOM 656 OE1 GLU A 35 1.585 2.022 -18.734 1.00 0.00 O ATOM 657 OE2 GLU A 35 3.514 3.047 -18.221 1.00 0.00 O ATOM 0 H GLU A 35 5.287 -0.048 -14.770 1.00 0.00 H new ATOM 0 HA GLU A 35 2.608 0.620 -14.325 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.466 1.104 -16.274 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.413 -0.023 -17.104 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.437 1.434 -16.275 1.00 0.00 H new ATOM 0 HG3 GLU A 35 2.636 2.624 -15.808 1.00 0.00 H new ATOM 665 N LEU A 36 1.514 -1.267 -16.171 1.00 0.00 N ATOM 666 CA LEU A 36 0.685 -2.413 -16.502 1.00 0.00 C ATOM 667 C LEU A 36 1.541 -3.681 -16.481 1.00 0.00 C ATOM 668 O LEU A 36 1.034 -4.774 -16.238 1.00 0.00 O ATOM 669 CB LEU A 36 -0.040 -2.183 -17.830 1.00 0.00 C ATOM 670 CG LEU A 36 0.835 -2.200 -19.085 1.00 0.00 C ATOM 671 CD1 LEU A 36 1.895 -1.098 -19.029 1.00 0.00 C ATOM 672 CD2 LEU A 36 1.456 -3.581 -19.302 1.00 0.00 C ATOM 0 H LEU A 36 1.353 -0.442 -16.749 1.00 0.00 H new ATOM 0 HA LEU A 36 -0.098 -2.545 -15.755 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.810 -2.947 -17.938 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.550 -1.221 -17.780 1.00 0.00 H new ATOM 0 HG LEU A 36 0.200 -1.993 -19.947 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.503 -1.132 -19.933 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.406 -0.126 -18.957 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.532 -1.249 -18.157 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.073 -3.565 -20.200 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.073 -3.841 -18.442 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.665 -4.322 -19.418 1.00 0.00 H new ATOM 684 N LEU A 37 2.827 -3.492 -16.739 1.00 0.00 N ATOM 685 CA LEU A 37 3.759 -4.606 -16.753 1.00 0.00 C ATOM 686 C LEU A 37 3.089 -5.818 -17.403 1.00 0.00 C ATOM 687 O LEU A 37 3.440 -6.200 -18.519 1.00 0.00 O ATOM 688 CB LEU A 37 4.288 -4.880 -15.342 1.00 0.00 C ATOM 689 CG LEU A 37 3.233 -5.209 -14.283 1.00 0.00 C ATOM 690 CD1 LEU A 37 2.674 -6.618 -14.488 1.00 0.00 C ATOM 691 CD2 LEU A 37 3.794 -5.014 -12.873 1.00 0.00 C ATOM 0 H LEU A 37 3.245 -2.584 -16.940 1.00 0.00 H new ATOM 0 HA LEU A 37 4.634 -4.363 -17.356 1.00 0.00 H new ATOM 0 HB2 LEU A 37 4.993 -5.710 -15.394 1.00 0.00 H new ATOM 0 HB3 LEU A 37 4.848 -4.006 -15.009 1.00 0.00 H new ATOM 0 HG LEU A 37 2.402 -4.513 -14.398 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.926 -6.828 -13.723 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.214 -6.687 -15.474 1.00 0.00 H new ATOM 0 HD13 LEU A 37 3.483 -7.345 -14.414 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.025 -5.254 -12.139 1.00 0.00 H new ATOM 0 HD22 LEU A 37 4.651 -5.671 -12.728 1.00 0.00 H new ATOM 0 HD23 LEU A 37 4.106 -3.977 -12.746 1.00 0.00 H new