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= -0.11 K(o=-0.11,f=-1.7!) USER MOD Single : A 27 GLN : amide:sc= -3! C(o=-3!,f=-10!) USER MOD Single : A 29 MET CE :methyl -158:sc= -0.0208 (180deg=-0.729) USER MOD Single : A 30 HIS : no HD1:sc= -6.17! C(o=-6.2!,f=-9.2!) USER MOD Single : A 33 GLN :FLIP amide:sc= -2.25! F(o=-4.1,f=-2.3!) USER MOD Single : A 34 TYR OH : rot 165:sc= -0.329 USER MOD ----------------------------------------------------------------- ATOM 325 N ARG A 17 25.265 4.193 -2.983 1.00 0.00 N ATOM 326 CA ARG A 17 24.283 4.247 -4.053 1.00 0.00 C ATOM 327 C ARG A 17 22.882 4.459 -3.478 1.00 0.00 C ATOM 328 O ARG A 17 22.121 5.286 -3.976 1.00 0.00 O ATOM 329 CB ARG A 17 24.299 2.959 -4.881 1.00 0.00 C ATOM 330 CG ARG A 17 25.663 2.747 -5.539 1.00 0.00 C ATOM 331 CD ARG A 17 25.878 3.735 -6.687 1.00 0.00 C ATOM 332 NE ARG A 17 26.643 3.088 -7.776 1.00 0.00 N ATOM 333 CZ ARG A 17 27.988 2.972 -7.790 1.00 0.00 C ATOM 334 NH1 ARG A 17 28.729 3.458 -6.772 1.00 0.00 N ATOM 335 NH2 ARG A 17 28.567 2.374 -8.814 1.00 0.00 N ATOM 0 HA ARG A 17 24.543 5.085 -4.700 1.00 0.00 H new ATOM 0 HB2 ARG A 17 24.064 2.108 -4.241 1.00 0.00 H new ATOM 0 HB3 ARG A 17 23.525 3.005 -5.647 1.00 0.00 H new ATOM 0 HG2 ARG A 17 26.452 2.870 -4.797 1.00 0.00 H new ATOM 0 HG3 ARG A 17 25.735 1.726 -5.915 1.00 0.00 H new ATOM 0 HD2 ARG A 17 24.916 4.082 -7.064 1.00 0.00 H new ATOM 0 HD3 ARG A 17 26.414 4.613 -6.327 1.00 0.00 H new ATOM 0 HE ARG A 17 26.122 2.706 -8.565 1.00 0.00 H new ATOM 0 HH11 ARG A 17 28.273 3.917 -5.984 1.00 0.00 H new ATOM 0 HH12 ARG A 17 29.745 3.366 -6.791 1.00 0.00 H new ATOM 0 HH21 ARG A 17 27.999 2.008 -9.579 1.00 0.00 H new ATOM 0 HH22 ARG A 17 29.582 2.278 -8.841 1.00 0.00 H new ATOM 348 N VAL A 18 22.584 3.697 -2.436 1.00 0.00 N ATOM 349 CA VAL A 18 21.286 3.790 -1.787 1.00 0.00 C ATOM 350 C VAL A 18 20.949 5.262 -1.542 1.00 0.00 C ATOM 351 O VAL A 18 19.832 5.701 -1.814 1.00 0.00 O ATOM 352 CB VAL A 18 21.281 2.955 -0.506 1.00 0.00 C ATOM 353 CG1 VAL A 18 22.624 3.055 0.220 1.00 0.00 C ATOM 354 CG2 VAL A 18 20.128 3.366 0.413 1.00 0.00 C ATOM 0 H VAL A 18 23.218 3.012 -2.025 1.00 0.00 H new ATOM 0 HA VAL A 18 20.507 3.380 -2.429 1.00 0.00 H new ATOM 0 HB VAL A 18 21.130 1.913 -0.787 1.00 0.00 H new ATOM 0 HG11 VAL A 18 22.593 2.452 1.127 1.00 0.00 H new ATOM 0 HG12 VAL A 18 23.418 2.690 -0.432 1.00 0.00 H new ATOM 0 HG13 VAL A 18 22.819 4.095 0.482 1.00 0.00 H new ATOM 0 HG21 VAL A 18 20.148 2.757 1.316 1.00 0.00 H new ATOM 0 HG22 VAL A 18 20.234 4.417 0.682 1.00 0.00 H new ATOM 0 HG23 VAL A 18 19.180 3.218 -0.104 1.00 0.00 H new ATOM 364 N PHE A 19 21.935 5.985 -1.030 1.00 0.00 N ATOM 365 CA PHE A 19 21.756 7.399 -0.745 1.00 0.00 C ATOM 366 C PHE A 19 21.244 8.147 -1.978 1.00 0.00 C ATOM 367 O PHE A 19 20.667 9.226 -1.859 1.00 0.00 O ATOM 368 CB PHE A 19 23.129 7.954 -0.361 1.00 0.00 C ATOM 369 CG PHE A 19 23.883 7.098 0.658 1.00 0.00 C ATOM 370 CD1 PHE A 19 23.316 6.814 1.862 1.00 0.00 C ATOM 371 CD2 PHE A 19 25.122 6.620 0.360 1.00 0.00 C ATOM 372 CE1 PHE A 19 24.016 6.019 2.807 1.00 0.00 C ATOM 373 CE2 PHE A 19 25.821 5.825 1.307 1.00 0.00 C ATOM 374 CZ PHE A 19 25.254 5.542 2.510 1.00 0.00 C ATOM 0 H PHE A 19 22.860 5.618 -0.805 1.00 0.00 H new ATOM 0 HA PHE A 19 21.026 7.528 0.054 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.736 8.048 -1.261 1.00 0.00 H new ATOM 0 HB3 PHE A 19 23.003 8.958 0.045 1.00 0.00 H new ATOM 0 HD1 PHE A 19 22.333 7.194 2.099 1.00 0.00 H new ATOM 0 HD2 PHE A 19 25.573 6.845 -0.595 1.00 0.00 H new ATOM 0 HE1 PHE A 19 23.565 5.793 3.762 1.00 0.00 H new ATOM 0 HE2 PHE A 19 26.804 5.445 1.071 1.00 0.00 H new ATOM 0 HZ PHE A 19 25.787 4.938 3.230 1.00 0.00 H new ATOM 384 N ASN A 20 21.474 7.543 -3.135 1.00 0.00 N ATOM 385 CA ASN A 20 21.043 8.137 -4.388 1.00 0.00 C ATOM 386 C ASN A 20 19.543 7.900 -4.572 1.00 0.00 C ATOM 387 O ASN A 20 18.783 8.845 -4.774 1.00 0.00 O ATOM 388 CB ASN A 20 21.770 7.505 -5.577 1.00 0.00 C ATOM 389 CG ASN A 20 21.918 8.505 -6.725 1.00 0.00 C ATOM 390 OD1 ASN A 20 21.425 9.620 -6.679 1.00 0.00 O ATOM 391 ND2 ASN A 20 22.621 8.044 -7.756 1.00 0.00 N ATOM 0 H ASN A 20 21.954 6.648 -3.230 1.00 0.00 H new ATOM 0 HA ASN A 20 21.271 9.202 -4.350 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.755 7.158 -5.263 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.219 6.630 -5.921 1.00 0.00 H new ATOM 0 HD21 ASN A 20 22.775 8.635 -8.573 1.00 0.00 H new ATOM 0 HD22 ASN A 20 23.006 7.100 -7.729 1.00 0.00 H new ATOM 398 N ASP A 21 19.163 6.634 -4.494 1.00 0.00 N ATOM 399 CA ASP A 21 17.766 6.261 -4.648 1.00 0.00 C ATOM 400 C ASP A 21 16.959 6.829 -3.480 1.00 0.00 C ATOM 401 O ASP A 21 15.870 7.366 -3.675 1.00 0.00 O ATOM 402 CB ASP A 21 17.599 4.740 -4.644 1.00 0.00 C ATOM 403 CG ASP A 21 18.515 3.986 -5.609 1.00 0.00 C ATOM 404 OD1 ASP A 21 19.748 4.009 -5.470 1.00 0.00 O ATOM 405 OD2 ASP A 21 17.907 3.346 -6.550 1.00 0.00 O ATOM 0 H ASP A 21 19.797 5.853 -4.326 1.00 0.00 H new ATOM 0 HA ASP A 21 17.413 6.660 -5.599 1.00 0.00 H new ATOM 0 HB2 ASP A 21 17.779 4.373 -3.634 1.00 0.00 H new ATOM 0 HB3 ASP A 21 16.564 4.503 -4.889 1.00 0.00 H new ATOM 411 N ALA A 22 17.524 6.691 -2.288 1.00 0.00 N ATOM 412 CA ALA A 22 16.870 7.184 -1.089 1.00 0.00 C ATOM 413 C ALA A 22 16.575 8.676 -1.250 1.00 0.00 C ATOM 414 O ALA A 22 15.731 9.225 -0.544 1.00 0.00 O ATOM 415 CB ALA A 22 17.751 6.892 0.129 1.00 0.00 C ATOM 0 H ALA A 22 18.427 6.245 -2.128 1.00 0.00 H new ATOM 0 HA ALA A 22 15.919 6.675 -0.934 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.261 7.262 1.030 1.00 0.00 H new ATOM 0 HB2 ALA A 22 17.907 5.817 0.216 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.713 7.389 0.010 1.00 0.00 H new ATOM 421 N ARG A 23 17.287 9.290 -2.184 1.00 0.00 N ATOM 422 CA ARG A 23 17.111 10.708 -2.447 1.00 0.00 C ATOM 423 C ARG A 23 16.066 10.919 -3.545 1.00 0.00 C ATOM 424 O ARG A 23 16.340 11.572 -4.551 1.00 0.00 O ATOM 425 CB ARG A 23 18.429 11.356 -2.876 1.00 0.00 C ATOM 426 CG ARG A 23 18.422 12.858 -2.584 1.00 0.00 C ATOM 427 CD ARG A 23 19.571 13.240 -1.650 1.00 0.00 C ATOM 428 NE ARG A 23 19.151 14.339 -0.753 1.00 0.00 N ATOM 429 CZ ARG A 23 19.868 14.767 0.308 1.00 0.00 C ATOM 430 NH1 ARG A 23 21.051 14.191 0.613 1.00 0.00 N ATOM 431 NH2 ARG A 23 19.396 15.756 1.043 1.00 0.00 N ATOM 0 H ARG A 23 17.987 8.831 -2.768 1.00 0.00 H new ATOM 0 HA ARG A 23 16.772 11.177 -1.523 1.00 0.00 H new ATOM 0 HB2 ARG A 23 19.259 10.884 -2.350 1.00 0.00 H new ATOM 0 HB3 ARG A 23 18.590 11.190 -3.941 1.00 0.00 H new ATOM 0 HG2 ARG A 23 18.507 13.414 -3.518 1.00 0.00 H new ATOM 0 HG3 ARG A 23 17.471 13.140 -2.131 1.00 0.00 H new ATOM 0 HD2 ARG A 23 19.874 12.375 -1.061 1.00 0.00 H new ATOM 0 HD3 ARG A 23 20.438 13.548 -2.234 1.00 0.00 H new ATOM 0 HE ARG A 23 18.264 14.803 -0.948 1.00 0.00 H new ATOM 0 HH11 ARG A 23 21.409 13.427 0.040 1.00 0.00 H new ATOM 0 HH12 ARG A 23 21.587 14.520 1.416 1.00 0.00 H new ATOM 0 HH21 ARG A 23 18.502 16.186 0.806 1.00 0.00 H new ATOM 0 HH22 ARG A 23 19.925 16.091 1.848 1.00 0.00 H new ATOM 444 N ASP A 24 14.890 10.354 -3.315 1.00 0.00 N ATOM 445 CA ASP A 24 13.803 10.472 -4.271 1.00 0.00 C ATOM 446 C ASP A 24 12.481 10.631 -3.518 1.00 0.00 C ATOM 447 O ASP A 24 11.943 11.734 -3.426 1.00 0.00 O ATOM 448 CB ASP A 24 13.700 9.220 -5.146 1.00 0.00 C ATOM 449 CG ASP A 24 14.444 9.301 -6.480 1.00 0.00 C ATOM 450 OD1 ASP A 24 14.336 10.295 -7.212 1.00 0.00 O ATOM 451 OD2 ASP A 24 15.171 8.273 -6.762 1.00 0.00 O ATOM 0 H ASP A 24 14.666 9.813 -2.480 1.00 0.00 H new ATOM 0 HA ASP A 24 14.002 11.338 -4.902 1.00 0.00 H new ATOM 0 HB2 ASP A 24 14.085 8.369 -4.584 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.647 9.020 -5.346 1.00 0.00 H new ATOM 457 N ILE A 25 11.995 9.514 -2.997 1.00 0.00 N ATOM 458 CA ILE A 25 10.746 9.515 -2.254 1.00 0.00 C ATOM 459 C ILE A 25 10.847 8.523 -1.093 1.00 0.00 C ATOM 460 O ILE A 25 10.727 8.906 0.069 1.00 0.00 O ATOM 461 CB ILE A 25 9.565 9.250 -3.189 1.00 0.00 C ATOM 462 CG1 ILE A 25 9.676 10.090 -4.464 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.234 9.474 -2.470 1.00 0.00 C ATOM 464 CD1 ILE A 25 9.473 11.576 -4.162 1.00 0.00 C ATOM 0 H ILE A 25 12.444 8.601 -3.075 1.00 0.00 H new ATOM 0 HA ILE A 25 10.563 10.498 -1.819 1.00 0.00 H new ATOM 0 HB ILE A 25 9.596 8.203 -3.489 1.00 0.00 H new ATOM 0 HG12 ILE A 25 10.655 9.938 -4.919 1.00 0.00 H new ATOM 0 HG13 ILE A 25 8.932 9.758 -5.188 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.411 9.279 -3.158 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.163 8.798 -1.618 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.178 10.505 -2.121 1.00 0.00 H new ATOM 0 HD11 ILE A 25 9.557 12.150 -5.085 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.484 11.728 -3.729 1.00 0.00 H new ATOM 0 HD13 ILE A 25 10.233 11.911 -3.456 1.00 0.00 H new ATOM 476 N ILE A 26 11.065 7.265 -1.450 1.00 0.00 N ATOM 477 CA ILE A 26 11.182 6.215 -0.453 1.00 0.00 C ATOM 478 C ILE A 26 12.002 5.060 -1.031 1.00 0.00 C ATOM 479 O ILE A 26 11.785 3.901 -0.677 1.00 0.00 O ATOM 480 CB ILE A 26 9.799 5.796 0.049 1.00 0.00 C ATOM 481 CG1 ILE A 26 9.195 6.871 0.955 1.00 0.00 C ATOM 482 CG2 ILE A 26 9.856 4.432 0.740 1.00 0.00 C ATOM 483 CD1 ILE A 26 8.329 7.842 0.151 1.00 0.00 C ATOM 0 H ILE A 26 11.163 6.950 -2.415 1.00 0.00 H new ATOM 0 HA ILE A 26 11.717 6.580 0.424 1.00 0.00 H new ATOM 0 HB ILE A 26 9.140 5.694 -0.813 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.594 6.400 1.733 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.993 7.419 1.457 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.860 4.158 1.087 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.214 3.682 0.035 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.535 4.483 1.591 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.912 8.596 0.819 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.939 8.329 -0.610 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.518 7.294 -0.329 1.00 0.00 H new ATOM 495 N GLN A 27 12.928 5.414 -1.910 1.00 0.00 N ATOM 496 CA GLN A 27 13.782 4.422 -2.539 1.00 0.00 C ATOM 497 C GLN A 27 12.942 3.256 -3.065 1.00 0.00 C ATOM 498 O GLN A 27 13.398 2.113 -3.079 1.00 0.00 O ATOM 499 CB GLN A 27 14.858 3.929 -1.569 1.00 0.00 C ATOM 500 CG GLN A 27 15.573 2.696 -2.124 1.00 0.00 C ATOM 501 CD GLN A 27 17.050 2.691 -1.722 1.00 0.00 C ATOM 502 OE1 GLN A 27 17.623 3.704 -1.357 1.00 0.00 O ATOM 503 NE2 GLN A 27 17.630 1.498 -1.809 1.00 0.00 N ATOM 0 H GLN A 27 13.105 6.375 -2.201 1.00 0.00 H new ATOM 0 HA GLN A 27 14.288 4.890 -3.383 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.582 4.724 -1.389 1.00 0.00 H new ATOM 0 HB3 GLN A 27 14.404 3.688 -0.608 1.00 0.00 H new ATOM 0 HG2 GLN A 27 15.089 1.793 -1.753 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.488 2.680 -3.211 1.00 0.00 H new ATOM 0 HE21 GLN A 27 17.091 0.691 -2.122 1.00 0.00 H new ATOM 0 HE22 GLN A 27 18.614 1.390 -1.562 1.00 0.00 H new ATOM 512 N ARG A 28 11.729 3.583 -3.485 1.00 0.00 N ATOM 513 CA ARG A 28 10.821 2.579 -4.010 1.00 0.00 C ATOM 514 C ARG A 28 9.658 3.246 -4.747 1.00 0.00 C ATOM 515 O ARG A 28 9.715 3.437 -5.960 1.00 0.00 O ATOM 516 CB ARG A 28 10.267 1.697 -2.889 1.00 0.00 C ATOM 517 CG ARG A 28 8.891 1.139 -3.259 1.00 0.00 C ATOM 518 CD ARG A 28 8.733 -0.301 -2.765 1.00 0.00 C ATOM 519 NE ARG A 28 7.403 -0.824 -3.151 1.00 0.00 N ATOM 520 CZ ARG A 28 7.034 -2.118 -3.028 1.00 0.00 C ATOM 521 NH1 ARG A 28 7.895 -3.031 -2.529 1.00 0.00 N ATOM 522 NH2 ARG A 28 5.821 -2.475 -3.404 1.00 0.00 N ATOM 0 H ARG A 28 11.354 4.531 -3.472 1.00 0.00 H new ATOM 0 HA ARG A 28 11.384 1.955 -4.704 1.00 0.00 H new ATOM 0 HB2 ARG A 28 10.956 0.875 -2.694 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.193 2.276 -1.969 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.112 1.764 -2.823 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.760 1.173 -4.341 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.517 -0.928 -3.189 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.847 -0.337 -1.682 1.00 0.00 H new ATOM 0 HE ARG A 28 6.723 -0.167 -3.533 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.831 -2.746 -2.242 1.00 0.00 H new ATOM 0 HH12 ARG A 28 7.609 -4.006 -2.439 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.178 -1.778 -3.781 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.526 -3.448 -3.318 1.00 0.00 H new ATOM 535 N MET A 29 8.630 3.582 -3.981 1.00 0.00 N ATOM 536 CA MET A 29 7.456 4.225 -4.546 1.00 0.00 C ATOM 537 C MET A 29 7.854 5.343 -5.512 1.00 0.00 C ATOM 538 O MET A 29 7.021 5.840 -6.270 1.00 0.00 O ATOM 539 CB MET A 29 6.598 4.804 -3.419 1.00 0.00 C ATOM 540 CG MET A 29 7.462 5.558 -2.406 1.00 0.00 C ATOM 541 SD MET A 29 6.658 5.577 -0.813 1.00 0.00 S ATOM 542 CE MET A 29 5.030 6.130 -1.294 1.00 0.00 C ATOM 0 H MET A 29 8.586 3.421 -2.975 1.00 0.00 H new ATOM 0 HA MET A 29 6.887 3.478 -5.100 1.00 0.00 H new ATOM 0 HB2 MET A 29 5.849 5.477 -3.836 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.060 4.000 -2.917 1.00 0.00 H new ATOM 0 HG2 MET A 29 8.439 5.082 -2.324 1.00 0.00 H new ATOM 0 HG3 MET A 29 7.632 6.579 -2.749 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.525 6.567 -0.432 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.118 6.879 -2.081 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.452 5.283 -1.662 1.00 0.00 H new ATOM 552 N HIS A 30 9.126 5.707 -5.453 1.00 0.00 N ATOM 553 CA HIS A 30 9.644 6.759 -6.313 1.00 0.00 C ATOM 554 C HIS A 30 9.686 6.264 -7.760 1.00 0.00 C ATOM 555 O HIS A 30 9.595 7.057 -8.694 1.00 0.00 O ATOM 556 CB HIS A 30 11.005 7.247 -5.814 1.00 0.00 C ATOM 557 CG HIS A 30 12.140 6.292 -6.091 1.00 0.00 C ATOM 558 ND1 HIS A 30 12.786 5.584 -5.091 1.00 0.00 N ATOM 559 CD2 HIS A 30 12.737 5.932 -7.263 1.00 0.00 C ATOM 560 CE1 HIS A 30 13.728 4.838 -5.650 1.00 0.00 C ATOM 561 NE2 HIS A 30 13.696 5.056 -6.995 1.00 0.00 N ATOM 0 H HIS A 30 9.814 5.293 -4.824 1.00 0.00 H new ATOM 0 HA HIS A 30 8.979 7.622 -6.280 1.00 0.00 H new ATOM 0 HB2 HIS A 30 11.229 8.206 -6.281 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.945 7.422 -4.740 1.00 0.00 H new ATOM 0 HD2 HIS A 30 12.473 6.298 -8.244 1.00 0.00 H new ATOM 0 HE1 HIS A 30 14.403 4.174 -5.131 1.00 0.00 H new ATOM 0 HE2 HIS A 30 14.309 4.618 -7.682 1.00 0.00 H new ATOM 569 N LEU A 31 9.825 4.953 -7.899 1.00 0.00 N ATOM 570 CA LEU A 31 9.880 4.342 -9.216 1.00 0.00 C ATOM 571 C LEU A 31 8.462 4.221 -9.778 1.00 0.00 C ATOM 572 O LEU A 31 7.538 4.865 -9.284 1.00 0.00 O ATOM 573 CB LEU A 31 10.634 3.012 -9.159 1.00 0.00 C ATOM 574 CG LEU A 31 11.988 2.978 -9.871 1.00 0.00 C ATOM 575 CD1 LEU A 31 12.592 1.573 -9.832 1.00 0.00 C ATOM 576 CD2 LEU A 31 11.868 3.511 -11.301 1.00 0.00 C ATOM 0 H LEU A 31 9.901 4.298 -7.121 1.00 0.00 H new ATOM 0 HA LEU A 31 10.443 4.972 -9.904 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.789 2.750 -8.113 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.999 2.238 -9.591 1.00 0.00 H new ATOM 0 HG LEU A 31 12.672 3.638 -9.337 1.00 0.00 H new ATOM 0 HD11 LEU A 31 13.554 1.576 -10.345 1.00 0.00 H new ATOM 0 HD12 LEU A 31 12.734 1.267 -8.796 1.00 0.00 H new ATOM 0 HD13 LEU A 31 11.919 0.874 -10.328 1.00 0.00 H new ATOM 0 HD21 LEU A 31 12.844 3.476 -11.785 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.163 2.896 -11.861 1.00 0.00 H new ATOM 0 HD23 LEU A 31 11.511 4.541 -11.277 1.00 0.00 H new ATOM 588 N ARG A 32 8.334 3.390 -10.802 1.00 0.00 N ATOM 589 CA ARG A 32 7.045 3.176 -11.436 1.00 0.00 C ATOM 590 C ARG A 32 7.176 2.173 -12.584 1.00 0.00 C ATOM 591 O ARG A 32 6.334 2.133 -13.478 1.00 0.00 O ATOM 592 CB ARG A 32 6.472 4.488 -11.978 1.00 0.00 C ATOM 593 CG ARG A 32 5.024 4.308 -12.434 1.00 0.00 C ATOM 594 CD ARG A 32 4.064 5.094 -11.536 1.00 0.00 C ATOM 595 NE ARG A 32 3.471 6.218 -12.293 1.00 0.00 N ATOM 596 CZ ARG A 32 2.954 7.326 -11.721 1.00 0.00 C ATOM 597 NH1 ARG A 32 2.951 7.466 -10.378 1.00 0.00 N ATOM 598 NH2 ARG A 32 2.448 8.270 -12.493 1.00 0.00 N ATOM 0 H ARG A 32 9.103 2.857 -11.208 1.00 0.00 H new ATOM 0 HA ARG A 32 6.367 2.781 -10.680 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.521 5.256 -11.206 1.00 0.00 H new ATOM 0 HB3 ARG A 32 7.079 4.836 -12.813 1.00 0.00 H new ATOM 0 HG2 ARG A 32 4.920 4.644 -13.466 1.00 0.00 H new ATOM 0 HG3 ARG A 32 4.762 3.250 -12.415 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.276 4.437 -11.168 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.596 5.473 -10.664 1.00 0.00 H new ATOM 0 HE ARG A 32 3.452 6.152 -13.311 1.00 0.00 H new ATOM 0 HH11 ARG A 32 3.341 6.731 -9.788 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.558 8.306 -9.954 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.451 8.156 -13.507 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.054 9.113 -12.076 1.00 0.00 H new ATOM 611 N GLN A 33 8.242 1.388 -12.520 1.00 0.00 N ATOM 612 CA GLN A 33 8.495 0.387 -13.543 1.00 0.00 C ATOM 613 C GLN A 33 7.312 -0.577 -13.647 1.00 0.00 C ATOM 614 O GLN A 33 7.217 -1.348 -14.601 1.00 0.00 O ATOM 615 CB GLN A 33 9.796 -0.368 -13.261 1.00 0.00 C ATOM 616 CG GLN A 33 9.587 -1.435 -12.183 1.00 0.00 C ATOM 617 CD GLN A 33 9.877 -0.871 -10.791 1.00 0.00 C ATOM 618 OE1 GLN A 33 8.901 -0.112 -10.300 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 10.918 -1.109 -10.201 1.00 0.00 N flip ATOM 0 H GLN A 33 8.940 1.425 -11.777 1.00 0.00 H new ATOM 0 HA GLN A 33 8.609 0.895 -14.501 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.155 -0.837 -14.177 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.566 0.334 -12.939 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.562 -1.803 -12.224 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.239 -2.286 -12.378 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.627 -1.700 -10.635 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.080 -0.717 -9.273 1.00 0.00 H new ATOM 628 N TYR A 34 6.440 -0.503 -12.653 1.00 0.00 N ATOM 629 CA TYR A 34 5.267 -1.360 -12.620 1.00 0.00 C ATOM 630 C TYR A 34 4.208 -0.878 -13.614 1.00 0.00 C ATOM 631 O TYR A 34 3.230 -1.577 -13.873 1.00 0.00 O ATOM 632 CB TYR A 34 4.704 -1.251 -11.201 1.00 0.00 C ATOM 633 CG TYR A 34 3.815 -0.026 -10.976 1.00 0.00 C ATOM 634 CD1 TYR A 34 2.538 0.003 -11.497 1.00 0.00 C ATOM 635 CD2 TYR A 34 4.291 1.049 -10.252 1.00 0.00 C ATOM 636 CE1 TYR A 34 1.701 1.157 -11.284 1.00 0.00 C ATOM 637 CE2 TYR A 34 3.454 2.201 -10.040 1.00 0.00 C ATOM 638 CZ TYR A 34 2.201 2.197 -10.567 1.00 0.00 C ATOM 639 OH TYR A 34 1.411 3.286 -10.367 1.00 0.00 O ATOM 0 H TYR A 34 6.522 0.138 -11.864 1.00 0.00 H new ATOM 0 HA TYR A 34 5.532 -2.383 -12.887 1.00 0.00 H new ATOM 0 HB2 TYR A 34 4.129 -2.150 -10.979 1.00 0.00 H new ATOM 0 HB3 TYR A 34 5.533 -1.220 -10.494 1.00 0.00 H new ATOM 0 HD1 TYR A 34 2.166 -0.838 -12.064 1.00 0.00 H new ATOM 0 HD2 TYR A 34 5.291 1.026 -9.845 1.00 0.00 H new ATOM 0 HE1 TYR A 34 0.699 1.194 -11.685 1.00 0.00 H new ATOM 0 HE2 TYR A 34 3.813 3.049 -9.475 1.00 0.00 H new ATOM 0 HH TYR A 34 1.791 3.839 -9.653 1.00 0.00 H new ATOM 649 N GLU A 35 4.438 0.315 -14.142 1.00 0.00 N ATOM 650 CA GLU A 35 3.517 0.900 -15.102 1.00 0.00 C ATOM 651 C GLU A 35 3.701 0.252 -16.476 1.00 0.00 C ATOM 652 O GLU A 35 4.758 -0.303 -16.769 1.00 0.00 O ATOM 653 CB GLU A 35 3.696 2.416 -15.182 1.00 0.00 C ATOM 654 CG GLU A 35 2.373 3.139 -14.923 1.00 0.00 C ATOM 655 CD GLU A 35 2.267 4.410 -15.768 1.00 0.00 C ATOM 656 OE1 GLU A 35 2.943 4.525 -16.802 1.00 0.00 O ATOM 657 OE2 GLU A 35 1.447 5.298 -15.319 1.00 0.00 O ATOM 0 H GLU A 35 5.249 0.893 -13.923 1.00 0.00 H new ATOM 0 HA GLU A 35 2.499 0.706 -14.764 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.439 2.737 -14.452 1.00 0.00 H new ATOM 0 HB3 GLU A 35 4.077 2.689 -16.166 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.540 2.474 -15.154 1.00 0.00 H new ATOM 0 HG3 GLU A 35 2.295 3.393 -13.866 1.00 0.00 H new ATOM 665 N LEU A 36 2.655 0.347 -17.284 1.00 0.00 N ATOM 666 CA LEU A 36 2.688 -0.222 -18.622 1.00 0.00 C ATOM 667 C LEU A 36 2.371 -1.716 -18.543 1.00 0.00 C ATOM 668 O LEU A 36 1.680 -2.254 -19.407 1.00 0.00 O ATOM 669 CB LEU A 36 4.022 0.089 -19.303 1.00 0.00 C ATOM 670 CG LEU A 36 5.096 -0.996 -19.201 1.00 0.00 C ATOM 671 CD1 LEU A 36 5.209 -1.779 -20.511 1.00 0.00 C ATOM 672 CD2 LEU A 36 6.438 -0.401 -18.772 1.00 0.00 C ATOM 0 H LEU A 36 1.779 0.809 -17.039 1.00 0.00 H new ATOM 0 HA LEU A 36 1.922 0.234 -19.250 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.832 0.286 -20.358 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.421 1.008 -18.874 1.00 0.00 H new ATOM 0 HG LEU A 36 4.796 -1.703 -18.427 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.979 -2.544 -20.412 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.253 -2.253 -20.735 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.475 -1.099 -21.320 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.183 -1.194 -18.707 1.00 0.00 H new ATOM 0 HD22 LEU A 36 6.759 0.340 -19.505 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.330 0.076 -17.798 1.00 0.00 H new ATOM 684 N LEU A 37 2.891 -2.346 -17.500 1.00 0.00 N ATOM 685 CA LEU A 37 2.673 -3.767 -17.297 1.00 0.00 C ATOM 686 C LEU A 37 1.174 -4.066 -17.384 1.00 0.00 C ATOM 687 O LEU A 37 0.447 -3.895 -16.408 1.00 0.00 O ATOM 688 CB LEU A 37 3.317 -4.228 -15.989 1.00 0.00 C ATOM 689 CG LEU A 37 4.518 -5.165 -16.125 1.00 0.00 C ATOM 690 CD1 LEU A 37 5.035 -5.598 -14.751 1.00 0.00 C ATOM 691 CD2 LEU A 37 4.182 -6.364 -17.015 1.00 0.00 C ATOM 0 H LEU A 37 3.464 -1.897 -16.785 1.00 0.00 H new ATOM 0 HA LEU A 37 3.160 -4.343 -18.084 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.631 -3.346 -15.432 1.00 0.00 H new ATOM 0 HB3 LEU A 37 2.557 -4.729 -15.390 1.00 0.00 H new ATOM 0 HG LEU A 37 5.323 -4.617 -16.614 1.00 0.00 H new ATOM 0 HD11 LEU A 37 5.889 -6.264 -14.877 1.00 0.00 H new ATOM 0 HD12 LEU A 37 5.341 -4.719 -14.184 1.00 0.00 H new ATOM 0 HD13 LEU A 37 4.244 -6.120 -14.213 1.00 0.00 H new ATOM 0 HD21 LEU A 37 5.054 -7.014 -17.094 1.00 0.00 H new ATOM 0 HD22 LEU A 37 3.353 -6.921 -16.578 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.900 -6.013 -18.007 1.00 0.00 H new