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= -0.0208 K(o=-0.021,f=-1.3) USER MOD Single : A 27 GLN : amide:sc= -0.236 K(o=-0.24,f=-4.1!) USER MOD Single : A 29 MET CE :methyl -121:sc= -0.472 (180deg=-0.539) USER MOD Single : A 30 HIS : no HD1:sc= -7.62! C(o=-7.6!,f=-12!) USER MOD Single : A 33 GLN :FLIP amide:sc= -4.04! C(o=-9.4!,f=-4!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 325 N ARG A 17 25.316 3.831 -2.746 1.00 0.00 N ATOM 326 CA ARG A 17 24.417 3.859 -3.887 1.00 0.00 C ATOM 327 C ARG A 17 22.981 4.111 -3.424 1.00 0.00 C ATOM 328 O ARG A 17 22.124 4.484 -4.223 1.00 0.00 O ATOM 329 CB ARG A 17 24.472 2.543 -4.665 1.00 0.00 C ATOM 330 CG ARG A 17 24.358 1.343 -3.722 1.00 0.00 C ATOM 331 CD ARG A 17 23.442 0.268 -4.309 1.00 0.00 C ATOM 332 NE ARG A 17 24.252 -0.842 -4.856 1.00 0.00 N ATOM 333 CZ ARG A 17 23.802 -1.729 -5.771 1.00 0.00 C ATOM 334 NH1 ARG A 17 22.543 -1.639 -6.249 1.00 0.00 N ATOM 335 NH2 ARG A 17 24.612 -2.683 -6.190 1.00 0.00 N ATOM 0 HA ARG A 17 24.738 4.668 -4.543 1.00 0.00 H new ATOM 0 HB2 ARG A 17 23.663 2.514 -5.395 1.00 0.00 H new ATOM 0 HB3 ARG A 17 25.407 2.485 -5.222 1.00 0.00 H new ATOM 0 HG2 ARG A 17 25.347 0.923 -3.541 1.00 0.00 H new ATOM 0 HG3 ARG A 17 23.969 1.670 -2.758 1.00 0.00 H new ATOM 0 HD2 ARG A 17 22.768 -0.108 -3.539 1.00 0.00 H new ATOM 0 HD3 ARG A 17 22.820 0.697 -5.095 1.00 0.00 H new ATOM 0 HE ARG A 17 25.210 -0.944 -4.522 1.00 0.00 H new ATOM 0 HH11 ARG A 17 21.924 -0.898 -5.920 1.00 0.00 H new ATOM 0 HH12 ARG A 17 22.210 -2.312 -6.939 1.00 0.00 H new ATOM 0 HH21 ARG A 17 25.562 -2.743 -5.824 1.00 0.00 H new ATOM 0 HH22 ARG A 17 24.288 -3.360 -6.880 1.00 0.00 H new ATOM 348 N VAL A 18 22.762 3.897 -2.135 1.00 0.00 N ATOM 349 CA VAL A 18 21.444 4.097 -1.556 1.00 0.00 C ATOM 350 C VAL A 18 21.035 5.561 -1.723 1.00 0.00 C ATOM 351 O VAL A 18 19.993 5.855 -2.307 1.00 0.00 O ATOM 352 CB VAL A 18 21.439 3.636 -0.097 1.00 0.00 C ATOM 353 CG1 VAL A 18 20.311 4.312 0.686 1.00 0.00 C ATOM 354 CG2 VAL A 18 21.336 2.113 -0.003 1.00 0.00 C ATOM 0 H VAL A 18 23.475 3.587 -1.475 1.00 0.00 H new ATOM 0 HA VAL A 18 20.702 3.492 -2.076 1.00 0.00 H new ATOM 0 HB VAL A 18 22.386 3.935 0.353 1.00 0.00 H new ATOM 0 HG11 VAL A 18 20.329 3.968 1.720 1.00 0.00 H new ATOM 0 HG12 VAL A 18 20.448 5.393 0.661 1.00 0.00 H new ATOM 0 HG13 VAL A 18 19.352 4.057 0.235 1.00 0.00 H new ATOM 0 HG21 VAL A 18 21.335 1.812 1.045 1.00 0.00 H new ATOM 0 HG22 VAL A 18 20.412 1.781 -0.477 1.00 0.00 H new ATOM 0 HG23 VAL A 18 22.188 1.659 -0.510 1.00 0.00 H new ATOM 364 N PHE A 19 21.875 6.441 -1.198 1.00 0.00 N ATOM 365 CA PHE A 19 21.614 7.868 -1.281 1.00 0.00 C ATOM 366 C PHE A 19 21.237 8.273 -2.707 1.00 0.00 C ATOM 367 O PHE A 19 20.616 9.315 -2.917 1.00 0.00 O ATOM 368 CB PHE A 19 22.907 8.583 -0.885 1.00 0.00 C ATOM 369 CG PHE A 19 23.539 8.058 0.406 1.00 0.00 C ATOM 370 CD1 PHE A 19 22.782 7.926 1.528 1.00 0.00 C ATOM 371 CD2 PHE A 19 24.857 7.724 0.431 1.00 0.00 C ATOM 372 CE1 PHE A 19 23.367 7.440 2.726 1.00 0.00 C ATOM 373 CE2 PHE A 19 25.443 7.238 1.630 1.00 0.00 C ATOM 374 CZ PHE A 19 24.686 7.105 2.751 1.00 0.00 C ATOM 0 H PHE A 19 22.737 6.193 -0.713 1.00 0.00 H new ATOM 0 HA PHE A 19 20.785 8.134 -0.625 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.628 8.484 -1.697 1.00 0.00 H new ATOM 0 HB3 PHE A 19 22.701 9.647 -0.770 1.00 0.00 H new ATOM 0 HD1 PHE A 19 21.735 8.191 1.507 1.00 0.00 H new ATOM 0 HD2 PHE A 19 25.458 7.828 -0.460 1.00 0.00 H new ATOM 0 HE1 PHE A 19 22.766 7.336 3.617 1.00 0.00 H new ATOM 0 HE2 PHE A 19 26.490 6.974 1.651 1.00 0.00 H new ATOM 0 HZ PHE A 19 25.131 6.733 3.662 1.00 0.00 H new ATOM 384 N ASN A 20 21.627 7.429 -3.652 1.00 0.00 N ATOM 385 CA ASN A 20 21.337 7.688 -5.052 1.00 0.00 C ATOM 386 C ASN A 20 19.821 7.747 -5.252 1.00 0.00 C ATOM 387 O ASN A 20 19.282 8.785 -5.632 1.00 0.00 O ATOM 388 CB ASN A 20 21.888 6.572 -5.943 1.00 0.00 C ATOM 389 CG ASN A 20 22.095 7.068 -7.376 1.00 0.00 C ATOM 390 OD1 ASN A 20 21.732 8.175 -7.736 1.00 0.00 O ATOM 391 ND2 ASN A 20 22.695 6.186 -8.171 1.00 0.00 N ATOM 0 H ASN A 20 22.141 6.566 -3.475 1.00 0.00 H new ATOM 0 HA ASN A 20 21.806 8.633 -5.325 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.834 6.212 -5.538 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.199 5.727 -5.942 1.00 0.00 H new ATOM 0 HD21 ASN A 20 22.877 6.420 -9.147 1.00 0.00 H new ATOM 0 HD22 ASN A 20 22.973 5.276 -7.805 1.00 0.00 H new ATOM 398 N ASP A 21 19.177 6.620 -4.988 1.00 0.00 N ATOM 399 CA ASP A 21 17.734 6.531 -5.133 1.00 0.00 C ATOM 400 C ASP A 21 17.064 6.997 -3.840 1.00 0.00 C ATOM 401 O ASP A 21 16.039 7.674 -3.876 1.00 0.00 O ATOM 402 CB ASP A 21 17.296 5.090 -5.400 1.00 0.00 C ATOM 403 CG ASP A 21 17.224 4.698 -6.877 1.00 0.00 C ATOM 404 OD1 ASP A 21 17.688 5.438 -7.757 1.00 0.00 O ATOM 405 OD2 ASP A 21 16.655 3.564 -7.113 1.00 0.00 O ATOM 0 H ASP A 21 19.628 5.761 -4.674 1.00 0.00 H new ATOM 0 HA ASP A 21 17.441 7.159 -5.974 1.00 0.00 H new ATOM 0 HB2 ASP A 21 17.988 4.416 -4.894 1.00 0.00 H new ATOM 0 HB3 ASP A 21 16.315 4.935 -4.951 1.00 0.00 H new ATOM 411 N ALA A 22 17.673 6.615 -2.725 1.00 0.00 N ATOM 412 CA ALA A 22 17.149 6.986 -1.422 1.00 0.00 C ATOM 413 C ALA A 22 16.816 8.480 -1.417 1.00 0.00 C ATOM 414 O ALA A 22 15.985 8.931 -0.630 1.00 0.00 O ATOM 415 CB ALA A 22 18.162 6.612 -0.339 1.00 0.00 C ATOM 0 H ALA A 22 18.524 6.053 -2.698 1.00 0.00 H new ATOM 0 HA ALA A 22 16.229 6.442 -1.210 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.769 6.890 0.639 1.00 0.00 H new ATOM 0 HB2 ALA A 22 18.342 5.537 -0.365 1.00 0.00 H new ATOM 0 HB3 ALA A 22 19.098 7.141 -0.518 1.00 0.00 H new ATOM 421 N ARG A 23 17.480 9.204 -2.304 1.00 0.00 N ATOM 422 CA ARG A 23 17.266 10.638 -2.413 1.00 0.00 C ATOM 423 C ARG A 23 16.127 10.931 -3.391 1.00 0.00 C ATOM 424 O ARG A 23 16.302 11.694 -4.341 1.00 0.00 O ATOM 425 CB ARG A 23 18.534 11.351 -2.885 1.00 0.00 C ATOM 426 CG ARG A 23 18.800 11.071 -4.367 1.00 0.00 C ATOM 427 CD ARG A 23 18.759 12.363 -5.184 1.00 0.00 C ATOM 428 NE ARG A 23 20.135 12.833 -5.456 1.00 0.00 N ATOM 429 CZ ARG A 23 20.475 13.618 -6.501 1.00 0.00 C ATOM 430 NH1 ARG A 23 19.538 14.028 -7.383 1.00 0.00 N ATOM 431 NH2 ARG A 23 21.737 13.979 -6.648 1.00 0.00 N ATOM 0 H ARG A 23 18.168 8.825 -2.955 1.00 0.00 H new ATOM 0 HA ARG A 23 17.003 11.011 -1.423 1.00 0.00 H new ATOM 0 HB2 ARG A 23 18.433 12.425 -2.726 1.00 0.00 H new ATOM 0 HB3 ARG A 23 19.385 11.020 -2.290 1.00 0.00 H new ATOM 0 HG2 ARG A 23 19.774 10.594 -4.482 1.00 0.00 H new ATOM 0 HG3 ARG A 23 18.056 10.372 -4.748 1.00 0.00 H new ATOM 0 HD2 ARG A 23 18.232 12.193 -6.123 1.00 0.00 H new ATOM 0 HD3 ARG A 23 18.205 13.129 -4.641 1.00 0.00 H new ATOM 0 HE ARG A 23 20.874 12.546 -4.814 1.00 0.00 H new ATOM 0 HH11 ARG A 23 18.566 13.745 -7.262 1.00 0.00 H new ATOM 0 HH12 ARG A 23 19.803 14.621 -8.170 1.00 0.00 H new ATOM 0 HH21 ARG A 23 22.439 13.665 -5.978 1.00 0.00 H new ATOM 0 HH22 ARG A 23 22.010 14.572 -7.432 1.00 0.00 H new ATOM 444 N ASP A 24 14.987 10.311 -3.127 1.00 0.00 N ATOM 445 CA ASP A 24 13.820 10.496 -3.973 1.00 0.00 C ATOM 446 C ASP A 24 12.566 10.560 -3.099 1.00 0.00 C ATOM 447 O ASP A 24 12.029 11.640 -2.856 1.00 0.00 O ATOM 448 CB ASP A 24 13.656 9.330 -4.950 1.00 0.00 C ATOM 449 CG ASP A 24 14.294 9.542 -6.324 1.00 0.00 C ATOM 450 OD1 ASP A 24 15.410 9.069 -6.590 1.00 0.00 O ATOM 451 OD2 ASP A 24 13.588 10.236 -7.151 1.00 0.00 O ATOM 0 H ASP A 24 14.846 9.679 -2.339 1.00 0.00 H new ATOM 0 HA ASP A 24 13.955 11.420 -4.535 1.00 0.00 H new ATOM 0 HB2 ASP A 24 14.087 8.436 -4.500 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.592 9.137 -5.086 1.00 0.00 H new ATOM 457 N ILE A 25 12.137 9.390 -2.651 1.00 0.00 N ATOM 458 CA ILE A 25 10.956 9.300 -1.808 1.00 0.00 C ATOM 459 C ILE A 25 11.162 8.201 -0.763 1.00 0.00 C ATOM 460 O ILE A 25 11.140 8.469 0.436 1.00 0.00 O ATOM 461 CB ILE A 25 9.702 9.109 -2.663 1.00 0.00 C ATOM 462 CG1 ILE A 25 9.717 10.040 -3.877 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.433 9.281 -1.823 1.00 0.00 C ATOM 464 CD1 ILE A 25 9.522 11.496 -3.451 1.00 0.00 C ATOM 0 H ILE A 25 12.585 8.497 -2.855 1.00 0.00 H new ATOM 0 HA ILE A 25 10.804 10.232 -1.264 1.00 0.00 H new ATOM 0 HB ILE A 25 9.701 8.087 -3.042 1.00 0.00 H new ATOM 0 HG12 ILE A 25 10.663 9.936 -4.408 1.00 0.00 H new ATOM 0 HG13 ILE A 25 8.928 9.751 -4.571 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.556 9.140 -2.455 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.425 8.543 -1.021 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.414 10.283 -1.394 1.00 0.00 H new ATOM 0 HD11 ILE A 25 9.536 12.138 -4.332 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.564 11.601 -2.941 1.00 0.00 H new ATOM 0 HD13 ILE A 25 10.326 11.788 -2.776 1.00 0.00 H new ATOM 476 N ILE A 26 11.358 6.988 -1.258 1.00 0.00 N ATOM 477 CA ILE A 26 11.568 5.848 -0.384 1.00 0.00 C ATOM 478 C ILE A 26 12.353 4.771 -1.135 1.00 0.00 C ATOM 479 O ILE A 26 12.196 3.581 -0.866 1.00 0.00 O ATOM 480 CB ILE A 26 10.235 5.354 0.183 1.00 0.00 C ATOM 481 CG1 ILE A 26 9.691 6.328 1.230 1.00 0.00 C ATOM 482 CG2 ILE A 26 10.367 3.933 0.736 1.00 0.00 C ATOM 483 CD1 ILE A 26 8.758 7.358 0.589 1.00 0.00 C ATOM 0 H ILE A 26 11.376 6.770 -2.254 1.00 0.00 H new ATOM 0 HA ILE A 26 12.168 6.137 0.479 1.00 0.00 H new ATOM 0 HB ILE A 26 9.510 5.317 -0.630 1.00 0.00 H new ATOM 0 HG12 ILE A 26 9.154 5.776 2.001 1.00 0.00 H new ATOM 0 HG13 ILE A 26 10.519 6.839 1.722 1.00 0.00 H new ATOM 0 HG21 ILE A 26 9.406 3.606 1.133 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.678 3.259 -0.062 1.00 0.00 H new ATOM 0 HG23 ILE A 26 11.111 3.920 1.532 1.00 0.00 H new ATOM 0 HD11 ILE A 26 8.385 8.038 1.355 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.305 7.925 -0.165 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.918 6.846 0.119 1.00 0.00 H new ATOM 495 N GLN A 27 13.182 5.227 -2.063 1.00 0.00 N ATOM 496 CA GLN A 27 13.992 4.317 -2.855 1.00 0.00 C ATOM 497 C GLN A 27 13.124 3.194 -3.427 1.00 0.00 C ATOM 498 O GLN A 27 13.593 2.071 -3.600 1.00 0.00 O ATOM 499 CB GLN A 27 15.148 3.751 -2.028 1.00 0.00 C ATOM 500 CG GLN A 27 15.828 2.592 -2.759 1.00 0.00 C ATOM 501 CD GLN A 27 17.332 2.571 -2.475 1.00 0.00 C ATOM 502 OE1 GLN A 27 18.036 3.551 -2.648 1.00 0.00 O ATOM 503 NE2 GLN A 27 17.781 1.401 -2.029 1.00 0.00 N ATOM 0 H GLN A 27 13.310 6.215 -2.284 1.00 0.00 H new ATOM 0 HA GLN A 27 14.423 4.875 -3.686 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.876 4.537 -1.828 1.00 0.00 H new ATOM 0 HB3 GLN A 27 14.776 3.409 -1.062 1.00 0.00 H new ATOM 0 HG2 GLN A 27 15.382 1.648 -2.446 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.658 2.684 -3.832 1.00 0.00 H new ATOM 0 HE21 GLN A 27 17.136 0.620 -1.907 1.00 0.00 H new ATOM 0 HE22 GLN A 27 18.770 1.285 -1.809 1.00 0.00 H new ATOM 512 N ARG A 28 11.875 3.538 -3.703 1.00 0.00 N ATOM 513 CA ARG A 28 10.938 2.573 -4.251 1.00 0.00 C ATOM 514 C ARG A 28 9.710 3.289 -4.820 1.00 0.00 C ATOM 515 O ARG A 28 9.662 3.594 -6.010 1.00 0.00 O ATOM 516 CB ARG A 28 10.486 1.574 -3.183 1.00 0.00 C ATOM 517 CG ARG A 28 9.087 1.038 -3.490 1.00 0.00 C ATOM 518 CD ARG A 28 8.979 -0.447 -3.135 1.00 0.00 C ATOM 519 NE ARG A 28 7.629 -0.950 -3.473 1.00 0.00 N ATOM 520 CZ ARG A 28 6.558 -0.853 -2.657 1.00 0.00 C ATOM 521 NH1 ARG A 28 6.672 -0.268 -1.445 1.00 0.00 N ATOM 522 NH2 ARG A 28 5.399 -1.338 -3.061 1.00 0.00 N ATOM 0 H ARG A 28 11.490 4.471 -3.557 1.00 0.00 H new ATOM 0 HA ARG A 28 11.449 2.031 -5.046 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.193 0.746 -3.132 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.488 2.056 -2.205 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.345 1.605 -2.928 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.863 1.180 -4.547 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.734 -1.015 -3.678 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.174 -0.591 -2.072 1.00 0.00 H new ATOM 0 HE ARG A 28 7.500 -1.398 -4.380 1.00 0.00 H new ATOM 0 HH11 ARG A 28 7.572 0.104 -1.141 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.858 -0.198 -0.834 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.322 -1.778 -3.978 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.580 -1.273 -2.456 1.00 0.00 H new ATOM 535 N MET A 29 8.749 3.536 -3.942 1.00 0.00 N ATOM 536 CA MET A 29 7.526 4.211 -4.342 1.00 0.00 C ATOM 537 C MET A 29 7.831 5.423 -5.223 1.00 0.00 C ATOM 538 O MET A 29 6.933 5.977 -5.855 1.00 0.00 O ATOM 539 CB MET A 29 6.762 4.664 -3.096 1.00 0.00 C ATOM 540 CG MET A 29 7.702 5.328 -2.088 1.00 0.00 C ATOM 541 SD MET A 29 7.047 5.156 -0.437 1.00 0.00 S ATOM 542 CE MET A 29 5.673 6.293 -0.528 1.00 0.00 C ATOM 0 H MET A 29 8.792 3.281 -2.955 1.00 0.00 H new ATOM 0 HA MET A 29 6.919 3.512 -4.917 1.00 0.00 H new ATOM 0 HB2 MET A 29 5.976 5.363 -3.381 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.273 3.807 -2.633 1.00 0.00 H new ATOM 0 HG2 MET A 29 8.690 4.872 -2.145 1.00 0.00 H new ATOM 0 HG3 MET A 29 7.823 6.383 -2.332 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.790 7.067 0.231 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.647 6.754 -1.515 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.742 5.753 -0.355 1.00 0.00 H new ATOM 552 N HIS A 30 9.101 5.800 -5.238 1.00 0.00 N ATOM 553 CA HIS A 30 9.536 6.936 -6.031 1.00 0.00 C ATOM 554 C HIS A 30 9.506 6.568 -7.516 1.00 0.00 C ATOM 555 O HIS A 30 9.352 7.438 -8.372 1.00 0.00 O ATOM 556 CB HIS A 30 10.910 7.427 -5.571 1.00 0.00 C ATOM 557 CG HIS A 30 12.059 6.565 -6.038 1.00 0.00 C ATOM 558 ND1 HIS A 30 12.767 5.734 -5.187 1.00 0.00 N ATOM 559 CD2 HIS A 30 12.612 6.412 -7.274 1.00 0.00 C ATOM 560 CE1 HIS A 30 13.704 5.115 -5.891 1.00 0.00 C ATOM 561 NE2 HIS A 30 13.607 5.537 -7.184 1.00 0.00 N ATOM 0 H HIS A 30 9.843 5.338 -4.713 1.00 0.00 H new ATOM 0 HA HIS A 30 8.849 7.769 -5.884 1.00 0.00 H new ATOM 0 HB2 HIS A 30 11.061 8.444 -5.934 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.922 7.472 -4.482 1.00 0.00 H new ATOM 0 HD2 HIS A 30 12.295 6.917 -8.174 1.00 0.00 H new ATOM 0 HE1 HIS A 30 14.419 4.402 -5.508 1.00 0.00 H new ATOM 0 HE2 HIS A 30 14.201 5.231 -7.955 1.00 0.00 H new ATOM 569 N LEU A 31 9.653 5.277 -7.775 1.00 0.00 N ATOM 570 CA LEU A 31 9.644 4.782 -9.142 1.00 0.00 C ATOM 571 C LEU A 31 8.198 4.542 -9.583 1.00 0.00 C ATOM 572 O LEU A 31 7.262 4.983 -8.918 1.00 0.00 O ATOM 573 CB LEU A 31 10.539 3.548 -9.270 1.00 0.00 C ATOM 574 CG LEU A 31 12.023 3.820 -9.522 1.00 0.00 C ATOM 575 CD1 LEU A 31 12.736 2.558 -10.014 1.00 0.00 C ATOM 576 CD2 LEU A 31 12.210 4.995 -10.483 1.00 0.00 C ATOM 0 H LEU A 31 9.779 4.559 -7.062 1.00 0.00 H new ATOM 0 HA LEU A 31 10.065 5.525 -9.820 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.448 2.961 -8.356 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.159 2.931 -10.085 1.00 0.00 H new ATOM 0 HG LEU A 31 12.484 4.102 -8.575 1.00 0.00 H new ATOM 0 HD11 LEU A 31 13.790 2.779 -10.186 1.00 0.00 H new ATOM 0 HD12 LEU A 31 12.647 1.774 -9.262 1.00 0.00 H new ATOM 0 HD13 LEU A 31 12.280 2.222 -10.945 1.00 0.00 H new ATOM 0 HD21 LEU A 31 13.274 5.167 -10.645 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.730 4.766 -11.435 1.00 0.00 H new ATOM 0 HD23 LEU A 31 11.759 5.890 -10.055 1.00 0.00 H new ATOM 588 N ARG A 32 8.063 3.845 -10.701 1.00 0.00 N ATOM 589 CA ARG A 32 6.748 3.542 -11.239 1.00 0.00 C ATOM 590 C ARG A 32 6.876 2.724 -12.526 1.00 0.00 C ATOM 591 O ARG A 32 5.967 2.719 -13.355 1.00 0.00 O ATOM 592 CB ARG A 32 5.963 4.822 -11.531 1.00 0.00 C ATOM 593 CG ARG A 32 4.462 4.604 -11.329 1.00 0.00 C ATOM 594 CD ARG A 32 3.968 5.328 -10.075 1.00 0.00 C ATOM 595 NE ARG A 32 3.610 6.726 -10.406 1.00 0.00 N ATOM 596 CZ ARG A 32 2.414 7.103 -10.904 1.00 0.00 C ATOM 597 NH1 ARG A 32 1.447 6.190 -11.132 1.00 0.00 N ATOM 598 NH2 ARG A 32 2.203 8.380 -11.164 1.00 0.00 N ATOM 0 H ARG A 32 8.842 3.481 -11.249 1.00 0.00 H new ATOM 0 HA ARG A 32 6.209 2.963 -10.489 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.309 5.622 -10.877 1.00 0.00 H new ATOM 0 HB3 ARG A 32 6.153 5.143 -12.555 1.00 0.00 H new ATOM 0 HG2 ARG A 32 3.917 4.966 -12.201 1.00 0.00 H new ATOM 0 HG3 ARG A 32 4.254 3.537 -11.244 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.102 4.810 -9.663 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.742 5.314 -9.308 1.00 0.00 H new ATOM 0 HE ARG A 32 4.311 7.449 -10.248 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.617 5.205 -10.928 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.546 6.485 -11.509 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.938 9.065 -10.988 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.305 8.682 -11.541 1.00 0.00 H new ATOM 611 N GLN A 33 8.012 2.054 -12.653 1.00 0.00 N ATOM 612 CA GLN A 33 8.272 1.237 -13.826 1.00 0.00 C ATOM 613 C GLN A 33 7.451 -0.053 -13.765 1.00 0.00 C ATOM 614 O GLN A 33 7.434 -0.829 -14.720 1.00 0.00 O ATOM 615 CB GLN A 33 9.764 0.930 -13.962 1.00 0.00 C ATOM 616 CG GLN A 33 10.496 2.070 -14.672 1.00 0.00 C ATOM 617 CD GLN A 33 10.884 3.173 -13.685 1.00 0.00 C ATOM 618 OE1 GLN A 33 9.852 3.713 -13.044 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 12.045 3.510 -13.517 1.00 0.00 N flip ATOM 0 H GLN A 33 8.763 2.060 -11.963 1.00 0.00 H new ATOM 0 HA GLN A 33 7.969 1.798 -14.710 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.198 0.774 -12.975 1.00 0.00 H new ATOM 0 HB3 GLN A 33 9.899 0.003 -14.520 1.00 0.00 H new ATOM 0 HG2 GLN A 33 11.390 1.684 -15.161 1.00 0.00 H new ATOM 0 HG3 GLN A 33 9.859 2.484 -15.454 1.00 0.00 H new ATOM 0 HE21 GLN A 33 12.790 3.053 -14.043 1.00 0.00 H new ATOM 0 HE22 GLN A 33 12.270 4.249 -12.851 1.00 0.00 H new ATOM 628 N TYR A 34 6.788 -0.243 -12.633 1.00 0.00 N ATOM 629 CA TYR A 34 5.967 -1.425 -12.436 1.00 0.00 C ATOM 630 C TYR A 34 4.795 -1.449 -13.420 1.00 0.00 C ATOM 631 O TYR A 34 4.097 -2.456 -13.535 1.00 0.00 O ATOM 632 CB TYR A 34 5.418 -1.324 -11.011 1.00 0.00 C ATOM 633 CG TYR A 34 6.286 -2.020 -9.960 1.00 0.00 C ATOM 634 CD1 TYR A 34 7.462 -1.434 -9.537 1.00 0.00 C ATOM 635 CD2 TYR A 34 5.892 -3.235 -9.435 1.00 0.00 C ATOM 636 CE1 TYR A 34 8.278 -2.089 -8.548 1.00 0.00 C ATOM 637 CE2 TYR A 34 6.709 -3.890 -8.446 1.00 0.00 C ATOM 638 CZ TYR A 34 7.861 -3.285 -8.051 1.00 0.00 C ATOM 639 OH TYR A 34 8.631 -3.904 -7.117 1.00 0.00 O ATOM 0 H TYR A 34 6.803 0.402 -11.843 1.00 0.00 H new ATOM 0 HA TYR A 34 6.553 -2.330 -12.596 1.00 0.00 H new ATOM 0 HB2 TYR A 34 5.317 -0.272 -10.745 1.00 0.00 H new ATOM 0 HB3 TYR A 34 4.418 -1.757 -10.986 1.00 0.00 H new ATOM 0 HD1 TYR A 34 7.770 -0.484 -9.948 1.00 0.00 H new ATOM 0 HD2 TYR A 34 4.972 -3.694 -9.766 1.00 0.00 H new ATOM 0 HE1 TYR A 34 9.200 -1.641 -8.208 1.00 0.00 H new ATOM 0 HE2 TYR A 34 6.413 -4.841 -8.027 1.00 0.00 H new ATOM 0 HH TYR A 34 8.209 -4.748 -6.852 1.00 0.00 H new ATOM 649 N GLU A 35 4.616 -0.329 -14.104 1.00 0.00 N ATOM 650 CA GLU A 35 3.541 -0.209 -15.075 1.00 0.00 C ATOM 651 C GLU A 35 3.859 -1.032 -16.325 1.00 0.00 C ATOM 652 O GLU A 35 2.969 -1.333 -17.118 1.00 0.00 O ATOM 653 CB GLU A 35 3.287 1.257 -15.433 1.00 0.00 C ATOM 654 CG GLU A 35 1.792 1.580 -15.392 1.00 0.00 C ATOM 655 CD GLU A 35 1.316 2.143 -16.733 1.00 0.00 C ATOM 656 OE1 GLU A 35 1.608 1.562 -17.788 1.00 0.00 O ATOM 657 OE2 GLU A 35 0.617 3.224 -16.652 1.00 0.00 O ATOM 0 H GLU A 35 5.197 0.504 -14.005 1.00 0.00 H new ATOM 0 HA GLU A 35 2.628 -0.603 -14.628 1.00 0.00 H new ATOM 0 HB2 GLU A 35 3.822 1.903 -14.737 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.681 1.466 -16.428 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.228 0.679 -15.151 1.00 0.00 H new ATOM 0 HG3 GLU A 35 1.594 2.302 -14.600 1.00 0.00 H new ATOM 665 N LEU A 36 5.132 -1.373 -16.461 1.00 0.00 N ATOM 666 CA LEU A 36 5.580 -2.156 -17.599 1.00 0.00 C ATOM 667 C LEU A 36 5.369 -3.643 -17.307 1.00 0.00 C ATOM 668 O LEU A 36 5.032 -4.414 -18.205 1.00 0.00 O ATOM 669 CB LEU A 36 7.023 -1.800 -17.961 1.00 0.00 C ATOM 670 CG LEU A 36 8.105 -2.377 -17.047 1.00 0.00 C ATOM 671 CD1 LEU A 36 8.785 -3.584 -17.695 1.00 0.00 C ATOM 672 CD2 LEU A 36 9.114 -1.300 -16.643 1.00 0.00 C ATOM 0 H LEU A 36 5.868 -1.121 -15.801 1.00 0.00 H new ATOM 0 HA LEU A 36 4.986 -1.917 -18.481 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.216 -2.140 -18.979 1.00 0.00 H new ATOM 0 HB3 LEU A 36 7.119 -0.714 -17.964 1.00 0.00 H new ATOM 0 HG LEU A 36 7.626 -2.729 -16.133 1.00 0.00 H new ATOM 0 HD11 LEU A 36 9.550 -3.974 -17.024 1.00 0.00 H new ATOM 0 HD12 LEU A 36 8.043 -4.359 -17.890 1.00 0.00 H new ATOM 0 HD13 LEU A 36 9.247 -3.280 -18.634 1.00 0.00 H new ATOM 0 HD21 LEU A 36 9.872 -1.737 -15.993 1.00 0.00 H new ATOM 0 HD22 LEU A 36 9.591 -0.895 -17.536 1.00 0.00 H new ATOM 0 HD23 LEU A 36 8.599 -0.500 -16.112 1.00 0.00 H new ATOM 684 N LEU A 37 5.574 -4.000 -16.048 1.00 0.00 N ATOM 685 CA LEU A 37 5.409 -5.381 -15.625 1.00 0.00 C ATOM 686 C LEU A 37 4.190 -5.983 -16.327 1.00 0.00 C ATOM 687 O LEU A 37 3.421 -6.723 -15.717 1.00 0.00 O ATOM 688 CB LEU A 37 5.347 -5.471 -14.099 1.00 0.00 C ATOM 689 CG LEU A 37 6.692 -5.576 -13.378 1.00 0.00 C ATOM 690 CD1 LEU A 37 6.903 -6.984 -12.816 1.00 0.00 C ATOM 691 CD2 LEU A 37 7.841 -5.146 -14.293 1.00 0.00 C ATOM 0 H LEU A 37 5.853 -3.357 -15.307 1.00 0.00 H new ATOM 0 HA LEU A 37 6.273 -5.975 -15.921 1.00 0.00 H new ATOM 0 HB2 LEU A 37 4.824 -4.591 -13.724 1.00 0.00 H new ATOM 0 HB3 LEU A 37 4.745 -6.339 -13.830 1.00 0.00 H new ATOM 0 HG LEU A 37 6.681 -4.889 -12.532 1.00 0.00 H new ATOM 0 HD11 LEU A 37 7.866 -7.033 -12.308 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.107 -7.216 -12.108 1.00 0.00 H new ATOM 0 HD13 LEU A 37 6.886 -7.707 -13.631 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.785 -5.230 -13.755 1.00 0.00 H new ATOM 0 HD22 LEU A 37 7.866 -5.789 -15.173 1.00 0.00 H new ATOM 0 HD23 LEU A 37 7.691 -4.112 -14.603 1.00 0.00 H new