USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=4 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= -0.0601 K(o=-0.06,f=-1.6!) USER MOD Single : A 27 GLN : amide:sc= -8.75! C(o=-8.7!,f=-20!) USER MOD Single : A 29 MET CE :methyl -165:sc= -8.45! (180deg=-11.2!) USER MOD Single : A 30 HIS : no HE2:sc= -32.3! C(o=-32!,f=-40!) USER MOD Single : A 33 GLN :FLIP amide:sc= -10.7! C(o=-20!,f=-11!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 325 N ARG A 17 24.865 3.978 -3.437 1.00 0.00 N ATOM 326 CA ARG A 17 23.825 3.848 -4.444 1.00 0.00 C ATOM 327 C ARG A 17 22.445 4.006 -3.806 1.00 0.00 C ATOM 328 O ARG A 17 21.555 4.628 -4.387 1.00 0.00 O ATOM 329 CB ARG A 17 23.903 2.489 -5.142 1.00 0.00 C ATOM 330 CG ARG A 17 24.007 1.353 -4.123 1.00 0.00 C ATOM 331 CD ARG A 17 22.697 0.567 -4.041 1.00 0.00 C ATOM 332 NE ARG A 17 22.945 -0.863 -4.332 1.00 0.00 N ATOM 333 CZ ARG A 17 21.997 -1.724 -4.757 1.00 0.00 C ATOM 334 NH1 ARG A 17 20.727 -1.307 -4.947 1.00 0.00 N ATOM 335 NH2 ARG A 17 22.330 -2.980 -4.986 1.00 0.00 N ATOM 0 HA ARG A 17 23.979 4.634 -5.183 1.00 0.00 H new ATOM 0 HB2 ARG A 17 23.019 2.345 -5.764 1.00 0.00 H new ATOM 0 HB3 ARG A 17 24.767 2.467 -5.806 1.00 0.00 H new ATOM 0 HG2 ARG A 17 24.820 0.683 -4.402 1.00 0.00 H new ATOM 0 HG3 ARG A 17 24.252 1.761 -3.142 1.00 0.00 H new ATOM 0 HD2 ARG A 17 22.261 0.674 -3.048 1.00 0.00 H new ATOM 0 HD3 ARG A 17 21.976 0.971 -4.751 1.00 0.00 H new ATOM 0 HE ARG A 17 23.892 -1.220 -4.203 1.00 0.00 H new ATOM 0 HH11 ARG A 17 20.478 -0.334 -4.769 1.00 0.00 H new ATOM 0 HH12 ARG A 17 20.017 -1.965 -5.268 1.00 0.00 H new ATOM 0 HH21 ARG A 17 23.292 -3.287 -4.841 1.00 0.00 H new ATOM 0 HH22 ARG A 17 21.626 -3.644 -5.308 1.00 0.00 H new ATOM 348 N VAL A 18 22.307 3.434 -2.618 1.00 0.00 N ATOM 349 CA VAL A 18 21.048 3.505 -1.895 1.00 0.00 C ATOM 350 C VAL A 18 20.656 4.972 -1.705 1.00 0.00 C ATOM 351 O VAL A 18 19.680 5.438 -2.290 1.00 0.00 O ATOM 352 CB VAL A 18 21.161 2.741 -0.574 1.00 0.00 C ATOM 353 CG1 VAL A 18 19.901 2.925 0.275 1.00 0.00 C ATOM 354 CG2 VAL A 18 21.444 1.257 -0.822 1.00 0.00 C ATOM 0 H VAL A 18 23.046 2.920 -2.139 1.00 0.00 H new ATOM 0 HA VAL A 18 20.252 3.027 -2.466 1.00 0.00 H new ATOM 0 HB VAL A 18 22.003 3.154 -0.018 1.00 0.00 H new ATOM 0 HG11 VAL A 18 20.007 2.372 1.208 1.00 0.00 H new ATOM 0 HG12 VAL A 18 19.761 3.984 0.494 1.00 0.00 H new ATOM 0 HG13 VAL A 18 19.036 2.551 -0.272 1.00 0.00 H new ATOM 0 HG21 VAL A 18 21.520 0.737 0.133 1.00 0.00 H new ATOM 0 HG22 VAL A 18 20.633 0.825 -1.408 1.00 0.00 H new ATOM 0 HG23 VAL A 18 22.381 1.152 -1.368 1.00 0.00 H new ATOM 364 N PHE A 19 21.438 5.659 -0.885 1.00 0.00 N ATOM 365 CA PHE A 19 21.184 7.063 -0.610 1.00 0.00 C ATOM 366 C PHE A 19 20.939 7.840 -1.906 1.00 0.00 C ATOM 367 O PHE A 19 20.356 8.922 -1.884 1.00 0.00 O ATOM 368 CB PHE A 19 22.434 7.618 0.074 1.00 0.00 C ATOM 369 CG PHE A 19 22.933 6.768 1.244 1.00 0.00 C ATOM 370 CD1 PHE A 19 22.404 6.943 2.485 1.00 0.00 C ATOM 371 CD2 PHE A 19 23.904 5.838 1.044 1.00 0.00 C ATOM 372 CE1 PHE A 19 22.866 6.154 3.571 1.00 0.00 C ATOM 373 CE2 PHE A 19 24.367 5.049 2.131 1.00 0.00 C ATOM 374 CZ PHE A 19 23.837 5.223 3.371 1.00 0.00 C ATOM 0 H PHE A 19 22.248 5.269 -0.402 1.00 0.00 H new ATOM 0 HA PHE A 19 20.298 7.165 0.017 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.231 7.705 -0.664 1.00 0.00 H new ATOM 0 HB3 PHE A 19 22.222 8.625 0.434 1.00 0.00 H new ATOM 0 HD1 PHE A 19 21.633 7.682 2.644 1.00 0.00 H new ATOM 0 HD2 PHE A 19 24.324 5.699 0.059 1.00 0.00 H new ATOM 0 HE1 PHE A 19 22.446 6.293 4.556 1.00 0.00 H new ATOM 0 HE2 PHE A 19 25.140 4.311 1.972 1.00 0.00 H new ATOM 0 HZ PHE A 19 24.187 4.622 4.197 1.00 0.00 H new ATOM 384 N ASN A 20 21.397 7.255 -3.004 1.00 0.00 N ATOM 385 CA ASN A 20 21.234 7.879 -4.307 1.00 0.00 C ATOM 386 C ASN A 20 19.743 8.052 -4.601 1.00 0.00 C ATOM 387 O ASN A 20 19.287 9.159 -4.884 1.00 0.00 O ATOM 388 CB ASN A 20 21.837 7.009 -5.412 1.00 0.00 C ATOM 389 CG ASN A 20 22.294 7.865 -6.594 1.00 0.00 C ATOM 390 OD1 ASN A 20 22.094 9.068 -6.637 1.00 0.00 O ATOM 391 ND2 ASN A 20 22.918 7.180 -7.549 1.00 0.00 N ATOM 0 H ASN A 20 21.880 6.357 -3.018 1.00 0.00 H new ATOM 0 HA ASN A 20 21.744 8.842 -4.287 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.683 6.447 -5.017 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.100 6.280 -5.749 1.00 0.00 H new ATOM 0 HD21 ASN A 20 23.262 7.661 -8.380 1.00 0.00 H new ATOM 0 HD22 ASN A 20 23.052 6.174 -7.450 1.00 0.00 H new ATOM 398 N ASP A 21 19.024 6.942 -4.525 1.00 0.00 N ATOM 399 CA ASP A 21 17.593 6.958 -4.781 1.00 0.00 C ATOM 400 C ASP A 21 16.849 7.231 -3.473 1.00 0.00 C ATOM 401 O ASP A 21 15.761 7.805 -3.481 1.00 0.00 O ATOM 402 CB ASP A 21 17.116 5.610 -5.325 1.00 0.00 C ATOM 403 CG ASP A 21 17.800 4.386 -4.711 1.00 0.00 C ATOM 404 OD1 ASP A 21 17.950 4.287 -3.484 1.00 0.00 O ATOM 405 OD2 ASP A 21 18.192 3.498 -5.560 1.00 0.00 O ATOM 0 H ASP A 21 19.405 6.026 -4.290 1.00 0.00 H new ATOM 0 HA ASP A 21 17.390 7.736 -5.517 1.00 0.00 H new ATOM 0 HB2 ASP A 21 16.042 5.528 -5.160 1.00 0.00 H new ATOM 0 HB3 ASP A 21 17.275 5.594 -6.403 1.00 0.00 H new ATOM 411 N ALA A 22 17.465 6.807 -2.379 1.00 0.00 N ATOM 412 CA ALA A 22 16.874 6.998 -1.065 1.00 0.00 C ATOM 413 C ALA A 22 16.544 8.479 -0.870 1.00 0.00 C ATOM 414 O ALA A 22 15.711 8.827 -0.036 1.00 0.00 O ATOM 415 CB ALA A 22 17.829 6.467 0.006 1.00 0.00 C ATOM 0 H ALA A 22 18.368 6.332 -2.376 1.00 0.00 H new ATOM 0 HA ALA A 22 15.943 6.439 -0.977 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.386 6.610 0.992 1.00 0.00 H new ATOM 0 HB2 ALA A 22 18.008 5.405 -0.161 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.774 7.007 -0.049 1.00 0.00 H new ATOM 421 N ARG A 23 17.216 9.310 -1.653 1.00 0.00 N ATOM 422 CA ARG A 23 17.004 10.746 -1.577 1.00 0.00 C ATOM 423 C ARG A 23 15.939 11.179 -2.586 1.00 0.00 C ATOM 424 O ARG A 23 16.169 12.085 -3.386 1.00 0.00 O ATOM 425 CB ARG A 23 18.300 11.509 -1.854 1.00 0.00 C ATOM 426 CG ARG A 23 18.819 11.215 -3.264 1.00 0.00 C ATOM 427 CD ARG A 23 19.276 12.500 -3.959 1.00 0.00 C ATOM 428 NE ARG A 23 18.135 13.430 -4.106 1.00 0.00 N ATOM 429 CZ ARG A 23 18.169 14.557 -4.849 1.00 0.00 C ATOM 430 NH1 ARG A 23 19.288 14.902 -5.520 1.00 0.00 N ATOM 431 NH2 ARG A 23 17.090 15.315 -4.911 1.00 0.00 N ATOM 0 H ARG A 23 17.908 9.017 -2.343 1.00 0.00 H new ATOM 0 HA ARG A 23 16.668 10.979 -0.567 1.00 0.00 H new ATOM 0 HB2 ARG A 23 18.127 12.579 -1.742 1.00 0.00 H new ATOM 0 HB3 ARG A 23 19.055 11.230 -1.119 1.00 0.00 H new ATOM 0 HG2 ARG A 23 19.650 10.511 -3.210 1.00 0.00 H new ATOM 0 HG3 ARG A 23 18.035 10.738 -3.852 1.00 0.00 H new ATOM 0 HD2 ARG A 23 20.069 12.973 -3.381 1.00 0.00 H new ATOM 0 HD3 ARG A 23 19.693 12.265 -4.938 1.00 0.00 H new ATOM 0 HE ARG A 23 17.269 13.206 -3.616 1.00 0.00 H new ATOM 0 HH11 ARG A 23 20.117 14.310 -5.468 1.00 0.00 H new ATOM 0 HH12 ARG A 23 19.305 15.755 -6.079 1.00 0.00 H new ATOM 0 HH21 ARG A 23 16.248 15.046 -4.402 1.00 0.00 H new ATOM 0 HH22 ARG A 23 17.098 16.170 -5.468 1.00 0.00 H new ATOM 444 N ASP A 24 14.795 10.513 -2.513 1.00 0.00 N ATOM 445 CA ASP A 24 13.693 10.820 -3.411 1.00 0.00 C ATOM 446 C ASP A 24 12.388 10.854 -2.614 1.00 0.00 C ATOM 447 O ASP A 24 11.857 11.927 -2.333 1.00 0.00 O ATOM 448 CB ASP A 24 13.556 9.751 -4.498 1.00 0.00 C ATOM 449 CG ASP A 24 14.309 10.050 -5.796 1.00 0.00 C ATOM 450 OD1 ASP A 24 13.915 10.930 -6.575 1.00 0.00 O ATOM 451 OD2 ASP A 24 15.356 9.323 -5.998 1.00 0.00 O ATOM 0 H ASP A 24 14.607 9.763 -1.847 1.00 0.00 H new ATOM 0 HA ASP A 24 13.894 11.785 -3.877 1.00 0.00 H new ATOM 0 HB2 ASP A 24 13.912 8.801 -4.099 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.499 9.623 -4.730 1.00 0.00 H new ATOM 457 N ILE A 25 11.908 9.667 -2.272 1.00 0.00 N ATOM 458 CA ILE A 25 10.675 9.548 -1.514 1.00 0.00 C ATOM 459 C ILE A 25 10.793 8.376 -0.538 1.00 0.00 C ATOM 460 O ILE A 25 10.807 8.574 0.676 1.00 0.00 O ATOM 461 CB ILE A 25 9.474 9.446 -2.457 1.00 0.00 C ATOM 462 CG1 ILE A 25 9.637 10.382 -3.656 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.165 9.697 -1.706 1.00 0.00 C ATOM 464 CD1 ILE A 25 9.437 11.842 -3.243 1.00 0.00 C ATOM 0 H ILE A 25 12.352 8.779 -2.506 1.00 0.00 H new ATOM 0 HA ILE A 25 10.506 10.444 -0.917 1.00 0.00 H new ATOM 0 HB ILE A 25 9.431 8.429 -2.847 1.00 0.00 H new ATOM 0 HG12 ILE A 25 10.629 10.255 -4.088 1.00 0.00 H new ATOM 0 HG13 ILE A 25 8.916 10.117 -4.429 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.327 9.619 -2.399 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.052 8.956 -0.915 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.182 10.695 -1.269 1.00 0.00 H new ATOM 0 HD11 ILE A 25 9.558 12.486 -4.114 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.435 11.970 -2.833 1.00 0.00 H new ATOM 0 HD13 ILE A 25 10.175 12.111 -2.487 1.00 0.00 H new ATOM 476 N ILE A 26 10.874 7.181 -1.105 1.00 0.00 N ATOM 477 CA ILE A 26 10.989 5.977 -0.299 1.00 0.00 C ATOM 478 C ILE A 26 11.784 4.924 -1.075 1.00 0.00 C ATOM 479 O ILE A 26 11.293 3.822 -1.312 1.00 0.00 O ATOM 480 CB ILE A 26 9.607 5.498 0.150 1.00 0.00 C ATOM 481 CG1 ILE A 26 8.795 6.649 0.745 1.00 0.00 C ATOM 482 CG2 ILE A 26 9.725 4.319 1.117 1.00 0.00 C ATOM 483 CD1 ILE A 26 9.415 7.140 2.053 1.00 0.00 C ATOM 0 H ILE A 26 10.862 7.021 -2.112 1.00 0.00 H new ATOM 0 HA ILE A 26 11.542 6.183 0.618 1.00 0.00 H new ATOM 0 HB ILE A 26 9.066 5.143 -0.727 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.746 7.471 0.031 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.771 6.321 0.925 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.729 3.997 1.421 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.238 3.494 0.624 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.292 4.625 1.996 1.00 0.00 H new ATOM 0 HD11 ILE A 26 8.817 7.959 2.454 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.440 6.322 2.773 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.430 7.490 1.866 1.00 0.00 H new ATOM 495 N GLN A 27 12.997 5.302 -1.449 1.00 0.00 N ATOM 496 CA GLN A 27 13.864 4.404 -2.194 1.00 0.00 C ATOM 497 C GLN A 27 13.030 3.375 -2.960 1.00 0.00 C ATOM 498 O GLN A 27 13.293 2.177 -2.884 1.00 0.00 O ATOM 499 CB GLN A 27 14.867 3.716 -1.266 1.00 0.00 C ATOM 500 CG GLN A 27 15.601 2.588 -1.993 1.00 0.00 C ATOM 501 CD GLN A 27 17.070 2.527 -1.568 1.00 0.00 C ATOM 502 OE1 GLN A 27 17.618 3.458 -1.000 1.00 0.00 O ATOM 503 NE2 GLN A 27 17.675 1.382 -1.873 1.00 0.00 N ATOM 0 H GLN A 27 13.400 6.218 -1.250 1.00 0.00 H new ATOM 0 HA GLN A 27 14.431 4.992 -2.915 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.588 4.446 -0.898 1.00 0.00 H new ATOM 0 HB3 GLN A 27 14.347 3.315 -0.396 1.00 0.00 H new ATOM 0 HG2 GLN A 27 15.116 1.636 -1.777 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.536 2.742 -3.070 1.00 0.00 H new ATOM 0 HE21 GLN A 27 17.158 0.643 -2.349 1.00 0.00 H new ATOM 0 HE22 GLN A 27 18.656 1.243 -1.631 1.00 0.00 H new ATOM 512 N ARG A 28 12.041 3.882 -3.682 1.00 0.00 N ATOM 513 CA ARG A 28 11.167 3.022 -4.462 1.00 0.00 C ATOM 514 C ARG A 28 10.155 3.862 -5.244 1.00 0.00 C ATOM 515 O ARG A 28 10.326 4.091 -6.440 1.00 0.00 O ATOM 516 CB ARG A 28 10.416 2.038 -3.562 1.00 0.00 C ATOM 517 CG ARG A 28 9.036 1.714 -4.136 1.00 0.00 C ATOM 518 CD ARG A 28 8.629 0.276 -3.806 1.00 0.00 C ATOM 519 NE ARG A 28 7.310 -0.026 -4.405 1.00 0.00 N ATOM 520 CZ ARG A 28 6.478 -0.990 -3.956 1.00 0.00 C ATOM 521 NH1 ARG A 28 6.822 -1.753 -2.898 1.00 0.00 N ATOM 522 NH2 ARG A 28 5.323 -1.174 -4.568 1.00 0.00 N ATOM 0 H ARG A 28 11.826 4.877 -3.743 1.00 0.00 H new ATOM 0 HA ARG A 28 11.790 2.459 -5.157 1.00 0.00 H new ATOM 0 HB2 ARG A 28 10.995 1.120 -3.458 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.308 2.462 -2.564 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.298 2.407 -3.731 1.00 0.00 H new ATOM 0 HG3 ARG A 28 9.046 1.854 -5.217 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.378 -0.419 -4.186 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.587 0.140 -2.725 1.00 0.00 H new ATOM 0 HE ARG A 28 7.011 0.529 -5.207 1.00 0.00 H new ATOM 0 HH11 ARG A 28 7.716 -1.604 -2.431 1.00 0.00 H new ATOM 0 HH12 ARG A 28 6.188 -2.479 -2.565 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.071 -0.592 -5.367 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.683 -1.898 -4.242 1.00 0.00 H new ATOM 535 N MET A 29 9.124 4.299 -4.536 1.00 0.00 N ATOM 536 CA MET A 29 8.084 5.108 -5.148 1.00 0.00 C ATOM 537 C MET A 29 8.649 5.949 -6.295 1.00 0.00 C ATOM 538 O MET A 29 7.919 6.324 -7.212 1.00 0.00 O ATOM 539 CB MET A 29 7.467 6.029 -4.094 1.00 0.00 C ATOM 540 CG MET A 29 7.880 5.604 -2.683 1.00 0.00 C ATOM 541 SD MET A 29 6.843 6.409 -1.475 1.00 0.00 S ATOM 542 CE MET A 29 6.153 7.714 -2.477 1.00 0.00 C ATOM 0 H MET A 29 8.987 4.108 -3.544 1.00 0.00 H new ATOM 0 HA MET A 29 7.321 4.442 -5.552 1.00 0.00 H new ATOM 0 HB2 MET A 29 7.782 7.057 -4.275 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.381 6.009 -4.180 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.798 4.522 -2.582 1.00 0.00 H new ATOM 0 HG3 MET A 29 8.924 5.862 -2.508 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.697 8.465 -1.832 1.00 0.00 H new ATOM 0 HE2 MET A 29 6.944 8.175 -3.068 1.00 0.00 H new ATOM 0 HE3 MET A 29 5.396 7.300 -3.143 1.00 0.00 H new ATOM 552 N HIS A 30 9.943 6.221 -6.206 1.00 0.00 N ATOM 553 CA HIS A 30 10.613 7.011 -7.225 1.00 0.00 C ATOM 554 C HIS A 30 10.469 6.324 -8.584 1.00 0.00 C ATOM 555 O HIS A 30 10.330 6.990 -9.608 1.00 0.00 O ATOM 556 CB HIS A 30 12.072 7.266 -6.841 1.00 0.00 C ATOM 557 CG HIS A 30 12.336 7.208 -5.355 1.00 0.00 C ATOM 558 ND1 HIS A 30 13.497 6.679 -4.820 1.00 0.00 N ATOM 559 CD2 HIS A 30 11.577 7.619 -4.299 1.00 0.00 C ATOM 560 CE1 HIS A 30 13.429 6.771 -3.500 1.00 0.00 C ATOM 561 NE2 HIS A 30 12.239 7.355 -3.179 1.00 0.00 N ATOM 0 H HIS A 30 10.545 5.908 -5.444 1.00 0.00 H new ATOM 0 HA HIS A 30 10.141 7.990 -7.301 1.00 0.00 H new ATOM 0 HB2 HIS A 30 12.702 6.530 -7.340 1.00 0.00 H new ATOM 0 HB3 HIS A 30 12.369 8.246 -7.214 1.00 0.00 H new ATOM 0 HD1 HIS A 30 14.273 6.285 -5.351 1.00 0.00 H new ATOM 0 HD2 HIS A 30 10.603 8.081 -4.363 1.00 0.00 H new ATOM 0 HE1 HIS A 30 14.183 6.441 -2.801 1.00 0.00 H new ATOM 569 N LEU A 31 10.505 5.000 -8.549 1.00 0.00 N ATOM 570 CA LEU A 31 10.379 4.215 -9.766 1.00 0.00 C ATOM 571 C LEU A 31 8.910 4.171 -10.190 1.00 0.00 C ATOM 572 O LEU A 31 8.081 4.897 -9.644 1.00 0.00 O ATOM 573 CB LEU A 31 11.009 2.834 -9.579 1.00 0.00 C ATOM 574 CG LEU A 31 12.472 2.699 -10.004 1.00 0.00 C ATOM 575 CD1 LEU A 31 13.374 2.449 -8.794 1.00 0.00 C ATOM 576 CD2 LEU A 31 12.635 1.618 -11.074 1.00 0.00 C ATOM 0 H LEU A 31 10.620 4.451 -7.697 1.00 0.00 H new ATOM 0 HA LEU A 31 10.931 4.683 -10.581 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.931 2.561 -8.527 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.420 2.109 -10.141 1.00 0.00 H new ATOM 0 HG LEU A 31 12.786 3.643 -10.450 1.00 0.00 H new ATOM 0 HD11 LEU A 31 14.409 2.357 -9.124 1.00 0.00 H new ATOM 0 HD12 LEU A 31 13.288 3.283 -8.098 1.00 0.00 H new ATOM 0 HD13 LEU A 31 13.069 1.528 -8.297 1.00 0.00 H new ATOM 0 HD21 LEU A 31 13.685 1.543 -11.358 1.00 0.00 H new ATOM 0 HD22 LEU A 31 12.297 0.660 -10.678 1.00 0.00 H new ATOM 0 HD23 LEU A 31 12.040 1.880 -11.949 1.00 0.00 H new ATOM 588 N ARG A 32 8.633 3.311 -11.158 1.00 0.00 N ATOM 589 CA ARG A 32 7.278 3.162 -11.662 1.00 0.00 C ATOM 590 C ARG A 32 7.247 2.153 -12.812 1.00 0.00 C ATOM 591 O ARG A 32 6.356 2.199 -13.659 1.00 0.00 O ATOM 592 CB ARG A 32 6.721 4.500 -12.151 1.00 0.00 C ATOM 593 CG ARG A 32 7.020 4.708 -13.637 1.00 0.00 C ATOM 594 CD ARG A 32 8.446 4.266 -13.976 1.00 0.00 C ATOM 595 NE ARG A 32 9.121 5.309 -14.781 1.00 0.00 N ATOM 596 CZ ARG A 32 10.120 5.062 -15.655 1.00 0.00 C ATOM 597 NH1 ARG A 32 10.570 3.803 -15.844 1.00 0.00 N ATOM 598 NH2 ARG A 32 10.652 6.070 -16.321 1.00 0.00 N ATOM 0 H ARG A 32 9.324 2.710 -11.607 1.00 0.00 H new ATOM 0 HA ARG A 32 6.657 2.802 -10.841 1.00 0.00 H new ATOM 0 HB2 ARG A 32 5.644 4.532 -11.985 1.00 0.00 H new ATOM 0 HB3 ARG A 32 7.157 5.313 -11.571 1.00 0.00 H new ATOM 0 HG2 ARG A 32 6.308 4.143 -14.238 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.890 5.759 -13.894 1.00 0.00 H new ATOM 0 HD2 ARG A 32 9.006 4.083 -13.059 1.00 0.00 H new ATOM 0 HD3 ARG A 32 8.423 3.327 -14.528 1.00 0.00 H new ATOM 0 HE ARG A 32 8.812 6.275 -14.668 1.00 0.00 H new ATOM 0 HH11 ARG A 32 10.155 3.030 -15.325 1.00 0.00 H new ATOM 0 HH12 ARG A 32 11.325 3.625 -16.506 1.00 0.00 H new ATOM 0 HH21 ARG A 32 10.308 7.018 -16.172 1.00 0.00 H new ATOM 0 HH22 ARG A 32 11.408 5.900 -16.985 1.00 0.00 H new ATOM 611 N GLN A 33 8.230 1.265 -12.804 1.00 0.00 N ATOM 612 CA GLN A 33 8.325 0.246 -13.836 1.00 0.00 C ATOM 613 C GLN A 33 7.252 -0.824 -13.627 1.00 0.00 C ATOM 614 O GLN A 33 7.079 -1.707 -14.466 1.00 0.00 O ATOM 615 CB GLN A 33 9.722 -0.378 -13.862 1.00 0.00 C ATOM 616 CG GLN A 33 10.675 0.447 -14.730 1.00 0.00 C ATOM 617 CD GLN A 33 11.336 1.559 -13.913 1.00 0.00 C ATOM 618 OE1 GLN A 33 10.475 2.372 -13.309 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 12.549 1.672 -13.837 1.00 0.00 N flip ATOM 0 H GLN A 33 8.967 1.230 -12.100 1.00 0.00 H new ATOM 0 HA GLN A 33 8.155 0.719 -14.803 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.114 -0.444 -12.847 1.00 0.00 H new ATOM 0 HB3 GLN A 33 9.662 -1.396 -14.247 1.00 0.00 H new ATOM 0 HG2 GLN A 33 11.441 -0.202 -15.154 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.127 0.882 -15.566 1.00 0.00 H new ATOM 0 HE21 GLN A 33 13.154 1.013 -14.326 1.00 0.00 H new ATOM 0 HE22 GLN A 33 12.957 2.426 -13.284 1.00 0.00 H new ATOM 628 N TYR A 34 6.557 -0.709 -12.505 1.00 0.00 N ATOM 629 CA TYR A 34 5.504 -1.655 -12.176 1.00 0.00 C ATOM 630 C TYR A 34 4.179 -1.245 -12.820 1.00 0.00 C ATOM 631 O TYR A 34 3.122 -1.761 -12.455 1.00 0.00 O ATOM 632 CB TYR A 34 5.356 -1.608 -10.655 1.00 0.00 C ATOM 633 CG TYR A 34 4.433 -0.495 -10.153 1.00 0.00 C ATOM 634 CD1 TYR A 34 4.924 0.783 -9.983 1.00 0.00 C ATOM 635 CD2 TYR A 34 3.110 -0.770 -9.872 1.00 0.00 C ATOM 636 CE1 TYR A 34 4.056 1.831 -9.512 1.00 0.00 C ATOM 637 CE2 TYR A 34 2.242 0.277 -9.401 1.00 0.00 C ATOM 638 CZ TYR A 34 2.757 1.526 -9.244 1.00 0.00 C ATOM 639 OH TYR A 34 1.938 2.516 -8.799 1.00 0.00 O ATOM 0 H TYR A 34 6.702 0.025 -11.812 1.00 0.00 H new ATOM 0 HA TYR A 34 5.754 -2.651 -12.540 1.00 0.00 H new ATOM 0 HB2 TYR A 34 4.973 -2.568 -10.308 1.00 0.00 H new ATOM 0 HB3 TYR A 34 6.342 -1.478 -10.208 1.00 0.00 H new ATOM 0 HD1 TYR A 34 5.959 0.997 -10.203 1.00 0.00 H new ATOM 0 HD2 TYR A 34 2.726 -1.771 -10.006 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.427 2.836 -9.375 1.00 0.00 H new ATOM 0 HE2 TYR A 34 1.205 0.075 -9.177 1.00 0.00 H new ATOM 0 HH TYR A 34 1.039 2.155 -8.650 1.00 0.00 H new ATOM 649 N GLU A 35 4.276 -0.321 -13.765 1.00 0.00 N ATOM 650 CA GLU A 35 3.097 0.164 -14.462 1.00 0.00 C ATOM 651 C GLU A 35 2.532 -0.929 -15.373 1.00 0.00 C ATOM 652 O GLU A 35 1.391 -0.839 -15.821 1.00 0.00 O ATOM 653 CB GLU A 35 3.413 1.432 -15.257 1.00 0.00 C ATOM 654 CG GLU A 35 2.350 2.506 -15.022 1.00 0.00 C ATOM 655 CD GLU A 35 2.767 3.837 -15.651 1.00 0.00 C ATOM 656 OE1 GLU A 35 2.943 3.916 -16.875 1.00 0.00 O ATOM 657 OE2 GLU A 35 2.906 4.813 -14.819 1.00 0.00 O ATOM 0 H GLU A 35 5.153 0.105 -14.064 1.00 0.00 H new ATOM 0 HA GLU A 35 2.340 0.419 -13.721 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.391 1.814 -14.965 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.467 1.195 -16.320 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.400 2.181 -15.446 1.00 0.00 H new ATOM 0 HG3 GLU A 35 2.193 2.639 -13.952 1.00 0.00 H new ATOM 665 N LEU A 36 3.359 -1.934 -15.620 1.00 0.00 N ATOM 666 CA LEU A 36 2.956 -3.042 -16.470 1.00 0.00 C ATOM 667 C LEU A 36 2.809 -4.305 -15.618 1.00 0.00 C ATOM 668 O LEU A 36 2.171 -5.269 -16.037 1.00 0.00 O ATOM 669 CB LEU A 36 3.927 -3.200 -17.641 1.00 0.00 C ATOM 670 CG LEU A 36 5.168 -4.053 -17.373 1.00 0.00 C ATOM 671 CD1 LEU A 36 5.968 -3.502 -16.192 1.00 0.00 C ATOM 672 CD2 LEU A 36 4.791 -5.522 -17.175 1.00 0.00 C ATOM 0 H LEU A 36 4.306 -2.005 -15.247 1.00 0.00 H new ATOM 0 HA LEU A 36 1.982 -2.844 -16.918 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.385 -3.636 -18.480 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.253 -2.208 -17.953 1.00 0.00 H new ATOM 0 HG LEU A 36 5.813 -4.002 -18.250 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.845 -4.127 -16.023 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.286 -2.483 -16.412 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.344 -3.503 -15.298 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.691 -6.106 -16.986 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.115 -5.613 -16.325 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.298 -5.895 -18.073 1.00 0.00 H new ATOM 684 N LEU A 37 3.411 -4.258 -14.438 1.00 0.00 N ATOM 685 CA LEU A 37 3.355 -5.386 -13.525 1.00 0.00 C ATOM 686 C LEU A 37 1.960 -6.011 -13.577 1.00 0.00 C ATOM 687 O LEU A 37 1.230 -5.990 -12.587 1.00 0.00 O ATOM 688 CB LEU A 37 3.787 -4.960 -12.120 1.00 0.00 C ATOM 689 CG LEU A 37 5.078 -5.590 -11.594 1.00 0.00 C ATOM 690 CD1 LEU A 37 5.325 -5.196 -10.137 1.00 0.00 C ATOM 691 CD2 LEU A 37 5.065 -7.107 -11.784 1.00 0.00 C ATOM 0 H LEU A 37 3.940 -3.456 -14.094 1.00 0.00 H new ATOM 0 HA LEU A 37 4.061 -6.158 -13.830 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.905 -3.876 -12.111 1.00 0.00 H new ATOM 0 HB3 LEU A 37 2.981 -5.198 -11.426 1.00 0.00 H new ATOM 0 HG LEU A 37 5.912 -5.201 -12.179 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.249 -5.657 -9.787 1.00 0.00 H new ATOM 0 HD12 LEU A 37 5.409 -4.112 -10.063 1.00 0.00 H new ATOM 0 HD13 LEU A 37 4.493 -5.538 -9.522 1.00 0.00 H new ATOM 0 HD21 LEU A 37 5.994 -7.530 -11.402 1.00 0.00 H new ATOM 0 HD22 LEU A 37 4.222 -7.534 -11.241 1.00 0.00 H new ATOM 0 HD23 LEU A 37 4.970 -7.340 -12.845 1.00 0.00 H new