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= -0.0311 K(o=-0.031,f=-1.4) USER MOD Single : A 27 GLN : amide:sc= -2.33 K(o=-2.3,f=-8.9!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HE2:sc= -29.6! C(o=-30!,f=-35!) USER MOD Single : A 33 GLN :FLIP amide:sc= -4.39! C(o=-14!,f=-4.4!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 325 N ARG A 17 25.300 4.190 -3.918 1.00 0.00 N ATOM 326 CA ARG A 17 24.424 5.160 -4.554 1.00 0.00 C ATOM 327 C ARG A 17 23.009 5.052 -3.980 1.00 0.00 C ATOM 328 O ARG A 17 22.178 5.931 -4.203 1.00 0.00 O ATOM 329 CB ARG A 17 24.371 4.948 -6.067 1.00 0.00 C ATOM 330 CG ARG A 17 25.779 4.813 -6.652 1.00 0.00 C ATOM 331 CD ARG A 17 26.075 5.947 -7.636 1.00 0.00 C ATOM 332 NE ARG A 17 26.907 5.444 -8.752 1.00 0.00 N ATOM 333 CZ ARG A 17 26.946 6.005 -9.979 1.00 0.00 C ATOM 334 NH1 ARG A 17 26.197 7.094 -10.259 1.00 0.00 N ATOM 335 NH2 ARG A 17 27.725 5.473 -10.902 1.00 0.00 N ATOM 0 HA ARG A 17 24.827 6.152 -4.353 1.00 0.00 H new ATOM 0 HB2 ARG A 17 23.792 4.052 -6.292 1.00 0.00 H new ATOM 0 HB3 ARG A 17 23.857 5.786 -6.537 1.00 0.00 H new ATOM 0 HG2 ARG A 17 26.514 4.824 -5.847 1.00 0.00 H new ATOM 0 HG3 ARG A 17 25.876 3.853 -7.158 1.00 0.00 H new ATOM 0 HD2 ARG A 17 25.142 6.357 -8.023 1.00 0.00 H new ATOM 0 HD3 ARG A 17 26.591 6.759 -7.124 1.00 0.00 H new ATOM 0 HE ARG A 17 27.487 4.622 -8.583 1.00 0.00 H new ATOM 0 HH11 ARG A 17 25.596 7.498 -9.541 1.00 0.00 H new ATOM 0 HH12 ARG A 17 26.232 7.512 -11.189 1.00 0.00 H new ATOM 0 HH21 ARG A 17 28.286 4.650 -10.683 1.00 0.00 H new ATOM 0 HH22 ARG A 17 27.766 5.885 -11.834 1.00 0.00 H new ATOM 348 N VAL A 18 22.781 3.967 -3.255 1.00 0.00 N ATOM 349 CA VAL A 18 21.481 3.733 -2.649 1.00 0.00 C ATOM 350 C VAL A 18 20.997 5.021 -1.978 1.00 0.00 C ATOM 351 O VAL A 18 19.907 5.508 -2.276 1.00 0.00 O ATOM 352 CB VAL A 18 21.560 2.548 -1.683 1.00 0.00 C ATOM 353 CG1 VAL A 18 22.681 2.748 -0.661 1.00 0.00 C ATOM 354 CG2 VAL A 18 20.217 2.320 -0.986 1.00 0.00 C ATOM 0 H VAL A 18 23.474 3.241 -3.074 1.00 0.00 H new ATOM 0 HA VAL A 18 20.747 3.467 -3.409 1.00 0.00 H new ATOM 0 HB VAL A 18 21.792 1.656 -2.264 1.00 0.00 H new ATOM 0 HG11 VAL A 18 22.716 1.892 0.013 1.00 0.00 H new ATOM 0 HG12 VAL A 18 23.635 2.840 -1.180 1.00 0.00 H new ATOM 0 HG13 VAL A 18 22.492 3.655 -0.087 1.00 0.00 H new ATOM 0 HG21 VAL A 18 20.300 1.473 -0.305 1.00 0.00 H new ATOM 0 HG22 VAL A 18 19.943 3.212 -0.423 1.00 0.00 H new ATOM 0 HG23 VAL A 18 19.450 2.112 -1.732 1.00 0.00 H new ATOM 364 N PHE A 19 21.830 5.534 -1.085 1.00 0.00 N ATOM 365 CA PHE A 19 21.500 6.755 -0.369 1.00 0.00 C ATOM 366 C PHE A 19 21.050 7.852 -1.336 1.00 0.00 C ATOM 367 O PHE A 19 20.373 8.798 -0.935 1.00 0.00 O ATOM 368 CB PHE A 19 22.773 7.211 0.346 1.00 0.00 C ATOM 369 CG PHE A 19 23.489 6.099 1.114 1.00 0.00 C ATOM 370 CD1 PHE A 19 23.082 5.767 2.369 1.00 0.00 C ATOM 371 CD2 PHE A 19 24.532 5.440 0.542 1.00 0.00 C ATOM 372 CE1 PHE A 19 23.746 4.733 3.081 1.00 0.00 C ATOM 373 CE2 PHE A 19 25.197 4.407 1.254 1.00 0.00 C ATOM 374 CZ PHE A 19 24.790 4.076 2.509 1.00 0.00 C ATOM 0 H PHE A 19 22.733 5.127 -0.841 1.00 0.00 H new ATOM 0 HA PHE A 19 20.685 6.569 0.331 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.460 7.631 -0.389 1.00 0.00 H new ATOM 0 HB3 PHE A 19 22.520 8.013 1.040 1.00 0.00 H new ATOM 0 HD1 PHE A 19 22.254 6.290 2.824 1.00 0.00 H new ATOM 0 HD2 PHE A 19 24.855 5.703 -0.455 1.00 0.00 H new ATOM 0 HE1 PHE A 19 23.422 4.469 4.077 1.00 0.00 H new ATOM 0 HE2 PHE A 19 26.026 3.884 0.799 1.00 0.00 H new ATOM 0 HZ PHE A 19 25.296 3.291 3.051 1.00 0.00 H new ATOM 384 N ASN A 20 21.446 7.690 -2.590 1.00 0.00 N ATOM 385 CA ASN A 20 21.093 8.656 -3.616 1.00 0.00 C ATOM 386 C ASN A 20 19.607 8.514 -3.954 1.00 0.00 C ATOM 387 O ASN A 20 18.847 9.474 -3.842 1.00 0.00 O ATOM 388 CB ASN A 20 21.894 8.416 -4.898 1.00 0.00 C ATOM 389 CG ASN A 20 22.050 9.711 -5.697 1.00 0.00 C ATOM 390 OD1 ASN A 20 21.492 10.745 -5.369 1.00 0.00 O ATOM 391 ND2 ASN A 20 22.837 9.597 -6.764 1.00 0.00 N ATOM 0 H ASN A 20 22.008 6.904 -2.918 1.00 0.00 H new ATOM 0 HA ASN A 20 21.316 9.652 -3.233 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.877 8.018 -4.648 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.393 7.665 -5.509 1.00 0.00 H new ATOM 0 HD21 ASN A 20 23.003 10.405 -7.364 1.00 0.00 H new ATOM 0 HD22 ASN A 20 23.274 8.701 -6.982 1.00 0.00 H new ATOM 398 N ASP A 21 19.239 7.308 -4.362 1.00 0.00 N ATOM 399 CA ASP A 21 17.858 7.028 -4.717 1.00 0.00 C ATOM 400 C ASP A 21 16.978 7.162 -3.473 1.00 0.00 C ATOM 401 O ASP A 21 15.853 7.653 -3.553 1.00 0.00 O ATOM 402 CB ASP A 21 17.706 5.603 -5.252 1.00 0.00 C ATOM 403 CG ASP A 21 18.503 4.539 -4.497 1.00 0.00 C ATOM 404 OD1 ASP A 21 18.181 4.193 -3.350 1.00 0.00 O ATOM 405 OD2 ASP A 21 19.510 4.052 -5.140 1.00 0.00 O ATOM 0 H ASP A 21 19.873 6.514 -4.455 1.00 0.00 H new ATOM 0 HA ASP A 21 17.558 7.737 -5.488 1.00 0.00 H new ATOM 0 HB2 ASP A 21 16.651 5.332 -5.225 1.00 0.00 H new ATOM 0 HB3 ASP A 21 18.012 5.590 -6.298 1.00 0.00 H new ATOM 411 N ALA A 22 17.524 6.718 -2.350 1.00 0.00 N ATOM 412 CA ALA A 22 16.803 6.783 -1.091 1.00 0.00 C ATOM 413 C ALA A 22 16.419 8.236 -0.802 1.00 0.00 C ATOM 414 O ALA A 22 15.520 8.496 -0.004 1.00 0.00 O ATOM 415 CB ALA A 22 17.662 6.175 0.021 1.00 0.00 C ATOM 0 H ALA A 22 18.457 6.312 -2.286 1.00 0.00 H new ATOM 0 HA ALA A 22 15.882 6.203 -1.146 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.121 6.224 0.966 1.00 0.00 H new ATOM 0 HB2 ALA A 22 17.883 5.135 -0.218 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.594 6.733 0.107 1.00 0.00 H new ATOM 421 N ARG A 23 17.118 9.143 -1.468 1.00 0.00 N ATOM 422 CA ARG A 23 16.861 10.562 -1.293 1.00 0.00 C ATOM 423 C ARG A 23 15.870 11.057 -2.350 1.00 0.00 C ATOM 424 O ARG A 23 16.124 12.050 -3.027 1.00 0.00 O ATOM 425 CB ARG A 23 18.153 11.373 -1.398 1.00 0.00 C ATOM 426 CG ARG A 23 18.106 12.601 -0.486 1.00 0.00 C ATOM 427 CD ARG A 23 17.114 13.639 -1.016 1.00 0.00 C ATOM 428 NE ARG A 23 17.209 14.882 -0.221 1.00 0.00 N ATOM 429 CZ ARG A 23 16.223 15.800 -0.129 1.00 0.00 C ATOM 430 NH1 ARG A 23 15.057 15.620 -0.785 1.00 0.00 N ATOM 431 NH2 ARG A 23 16.415 16.875 0.612 1.00 0.00 N ATOM 0 H ARG A 23 17.862 8.923 -2.130 1.00 0.00 H new ATOM 0 HA ARG A 23 16.437 10.701 -0.298 1.00 0.00 H new ATOM 0 HB2 ARG A 23 19.003 10.747 -1.127 1.00 0.00 H new ATOM 0 HB3 ARG A 23 18.306 11.688 -2.430 1.00 0.00 H new ATOM 0 HG2 ARG A 23 17.819 12.300 0.521 1.00 0.00 H new ATOM 0 HG3 ARG A 23 19.099 13.044 -0.415 1.00 0.00 H new ATOM 0 HD2 ARG A 23 17.323 13.851 -2.064 1.00 0.00 H new ATOM 0 HD3 ARG A 23 16.100 13.243 -0.967 1.00 0.00 H new ATOM 0 HE ARG A 23 18.074 15.057 0.290 1.00 0.00 H new ATOM 0 HH11 ARG A 23 14.916 14.786 -1.355 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.317 16.318 -0.711 1.00 0.00 H new ATOM 0 HH21 ARG A 23 17.299 17.003 1.105 1.00 0.00 H new ATOM 0 HH22 ARG A 23 15.680 17.578 0.692 1.00 0.00 H new ATOM 444 N ASP A 24 14.762 10.338 -2.456 1.00 0.00 N ATOM 445 CA ASP A 24 13.732 10.691 -3.419 1.00 0.00 C ATOM 446 C ASP A 24 12.370 10.703 -2.721 1.00 0.00 C ATOM 447 O ASP A 24 11.806 11.767 -2.472 1.00 0.00 O ATOM 448 CB ASP A 24 13.670 9.672 -4.558 1.00 0.00 C ATOM 449 CG ASP A 24 14.514 10.021 -5.785 1.00 0.00 C ATOM 450 OD1 ASP A 24 14.140 10.883 -6.594 1.00 0.00 O ATOM 451 OD2 ASP A 24 15.615 9.358 -5.897 1.00 0.00 O ATOM 0 H ASP A 24 14.555 9.514 -1.892 1.00 0.00 H new ATOM 0 HA ASP A 24 13.974 11.673 -3.826 1.00 0.00 H new ATOM 0 HB2 ASP A 24 13.994 8.703 -4.177 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.631 9.561 -4.870 1.00 0.00 H new ATOM 457 N ILE A 25 11.883 9.507 -2.424 1.00 0.00 N ATOM 458 CA ILE A 25 10.598 9.367 -1.760 1.00 0.00 C ATOM 459 C ILE A 25 10.668 8.208 -0.763 1.00 0.00 C ATOM 460 O ILE A 25 10.468 8.402 0.435 1.00 0.00 O ATOM 461 CB ILE A 25 9.475 9.225 -2.790 1.00 0.00 C ATOM 462 CG1 ILE A 25 9.698 10.163 -3.977 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.106 9.439 -2.141 1.00 0.00 C ATOM 464 CD1 ILE A 25 9.427 11.618 -3.586 1.00 0.00 C ATOM 0 H ILE A 25 12.355 8.627 -2.631 1.00 0.00 H new ATOM 0 HA ILE A 25 10.364 10.266 -1.189 1.00 0.00 H new ATOM 0 HB ILE A 25 9.493 8.206 -3.177 1.00 0.00 H new ATOM 0 HG12 ILE A 25 10.723 10.064 -4.336 1.00 0.00 H new ATOM 0 HG13 ILE A 25 9.043 9.876 -4.800 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.326 9.333 -2.894 1.00 0.00 H new ATOM 0 HG22 ILE A 25 7.956 8.698 -1.356 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.060 10.439 -1.710 1.00 0.00 H new ATOM 0 HD11 ILE A 25 9.593 12.264 -4.448 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.395 11.718 -3.251 1.00 0.00 H new ATOM 0 HD13 ILE A 25 10.100 11.909 -2.780 1.00 0.00 H new ATOM 476 N ILE A 26 10.953 7.029 -1.296 1.00 0.00 N ATOM 477 CA ILE A 26 11.052 5.838 -0.468 1.00 0.00 C ATOM 478 C ILE A 26 11.745 4.728 -1.260 1.00 0.00 C ATOM 479 O ILE A 26 11.157 3.675 -1.503 1.00 0.00 O ATOM 480 CB ILE A 26 9.675 5.444 0.070 1.00 0.00 C ATOM 481 CG1 ILE A 26 9.299 6.289 1.287 1.00 0.00 C ATOM 482 CG2 ILE A 26 9.613 3.945 0.371 1.00 0.00 C ATOM 483 CD1 ILE A 26 10.494 6.461 2.226 1.00 0.00 C ATOM 0 H ILE A 26 11.118 6.873 -2.290 1.00 0.00 H new ATOM 0 HA ILE A 26 11.667 6.034 0.410 1.00 0.00 H new ATOM 0 HB ILE A 26 8.935 5.648 -0.704 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.945 7.267 0.960 1.00 0.00 H new ATOM 0 HG13 ILE A 26 8.476 5.815 1.823 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.624 3.691 0.752 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.806 3.382 -0.542 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.365 3.692 1.118 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.199 7.066 3.083 1.00 0.00 H new ATOM 0 HD12 ILE A 26 10.830 5.483 2.570 1.00 0.00 H new ATOM 0 HD13 ILE A 26 11.306 6.957 1.694 1.00 0.00 H new ATOM 495 N GLN A 27 12.984 5.001 -1.641 1.00 0.00 N ATOM 496 CA GLN A 27 13.763 4.038 -2.401 1.00 0.00 C ATOM 497 C GLN A 27 12.835 3.098 -3.176 1.00 0.00 C ATOM 498 O GLN A 27 12.991 1.880 -3.117 1.00 0.00 O ATOM 499 CB GLN A 27 14.702 3.248 -1.486 1.00 0.00 C ATOM 500 CG GLN A 27 15.369 2.100 -2.245 1.00 0.00 C ATOM 501 CD GLN A 27 16.811 1.895 -1.772 1.00 0.00 C ATOM 502 OE1 GLN A 27 17.319 2.604 -0.919 1.00 0.00 O ATOM 503 NE2 GLN A 27 17.439 0.889 -2.374 1.00 0.00 N ATOM 0 H GLN A 27 13.468 5.876 -1.438 1.00 0.00 H new ATOM 0 HA GLN A 27 14.379 4.582 -3.117 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.465 3.913 -1.081 1.00 0.00 H new ATOM 0 HB3 GLN A 27 14.142 2.852 -0.639 1.00 0.00 H new ATOM 0 HG2 GLN A 27 14.800 1.182 -2.097 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.360 2.312 -3.314 1.00 0.00 H new ATOM 0 HE21 GLN A 27 16.954 0.335 -3.080 1.00 0.00 H new ATOM 0 HE22 GLN A 27 18.405 0.672 -2.130 1.00 0.00 H new ATOM 512 N ARG A 28 11.893 3.702 -3.884 1.00 0.00 N ATOM 513 CA ARG A 28 10.941 2.935 -4.670 1.00 0.00 C ATOM 514 C ARG A 28 10.002 3.874 -5.430 1.00 0.00 C ATOM 515 O ARG A 28 10.119 4.024 -6.646 1.00 0.00 O ATOM 516 CB ARG A 28 10.112 2.007 -3.779 1.00 0.00 C ATOM 517 CG ARG A 28 8.667 1.918 -4.275 1.00 0.00 C ATOM 518 CD ARG A 28 8.043 0.571 -3.905 1.00 0.00 C ATOM 519 NE ARG A 28 6.702 0.449 -4.520 1.00 0.00 N ATOM 520 CZ ARG A 28 5.830 -0.543 -4.241 1.00 0.00 C ATOM 521 NH1 ARG A 28 6.151 -1.510 -3.356 1.00 0.00 N ATOM 522 NH2 ARG A 28 4.658 -0.554 -4.849 1.00 0.00 N ATOM 0 H ARG A 28 11.768 4.713 -3.930 1.00 0.00 H new ATOM 0 HA ARG A 28 11.507 2.330 -5.378 1.00 0.00 H new ATOM 0 HB2 ARG A 28 10.559 1.013 -3.768 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.126 2.374 -2.753 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.079 2.727 -3.841 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.641 2.050 -5.357 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.684 -0.242 -4.246 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.965 0.482 -2.821 1.00 0.00 H new ATOM 0 HE ARG A 28 6.419 1.158 -5.196 1.00 0.00 H new ATOM 0 HH11 ARG A 28 7.059 -1.495 -2.892 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.486 -2.256 -3.152 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.423 0.180 -5.518 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.987 -1.296 -4.650 1.00 0.00 H new ATOM 535 N MET A 29 9.092 4.481 -4.683 1.00 0.00 N ATOM 536 CA MET A 29 8.133 5.400 -5.272 1.00 0.00 C ATOM 537 C MET A 29 8.769 6.202 -6.410 1.00 0.00 C ATOM 538 O MET A 29 8.066 6.731 -7.269 1.00 0.00 O ATOM 539 CB MET A 29 7.619 6.360 -4.196 1.00 0.00 C ATOM 540 CG MET A 29 7.873 5.800 -2.796 1.00 0.00 C ATOM 541 SD MET A 29 6.913 6.706 -1.593 1.00 0.00 S ATOM 542 CE MET A 29 5.598 5.534 -1.302 1.00 0.00 C ATOM 0 H MET A 29 8.998 4.355 -3.675 1.00 0.00 H new ATOM 0 HA MET A 29 7.305 4.820 -5.680 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.112 7.326 -4.300 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.551 6.530 -4.335 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.608 4.743 -2.764 1.00 0.00 H new ATOM 0 HG3 MET A 29 8.934 5.870 -2.554 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.902 5.943 -0.569 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.070 5.340 -2.236 1.00 0.00 H new ATOM 0 HE3 MET A 29 6.018 4.602 -0.923 1.00 0.00 H new ATOM 552 N HIS A 30 10.092 6.266 -6.378 1.00 0.00 N ATOM 553 CA HIS A 30 10.831 6.994 -7.395 1.00 0.00 C ATOM 554 C HIS A 30 10.640 6.314 -8.752 1.00 0.00 C ATOM 555 O HIS A 30 10.609 6.980 -9.786 1.00 0.00 O ATOM 556 CB HIS A 30 12.303 7.132 -7.003 1.00 0.00 C ATOM 557 CG HIS A 30 12.554 7.043 -5.517 1.00 0.00 C ATOM 558 ND1 HIS A 30 13.650 6.392 -4.979 1.00 0.00 N ATOM 559 CD2 HIS A 30 11.841 7.531 -4.461 1.00 0.00 C ATOM 560 CE1 HIS A 30 13.588 6.488 -3.660 1.00 0.00 C ATOM 561 NE2 HIS A 30 12.466 7.194 -3.341 1.00 0.00 N ATOM 0 H HIS A 30 10.671 5.825 -5.663 1.00 0.00 H new ATOM 0 HA HIS A 30 10.441 8.009 -7.477 1.00 0.00 H new ATOM 0 HB2 HIS A 30 12.877 6.353 -7.505 1.00 0.00 H new ATOM 0 HB3 HIS A 30 12.677 8.089 -7.368 1.00 0.00 H new ATOM 0 HD1 HIS A 30 14.382 5.918 -5.509 1.00 0.00 H new ATOM 0 HD2 HIS A 30 10.923 8.096 -4.526 1.00 0.00 H new ATOM 0 HE1 HIS A 30 14.301 6.079 -2.960 1.00 0.00 H new ATOM 569 N LEU A 31 10.517 4.996 -8.707 1.00 0.00 N ATOM 570 CA LEU A 31 10.331 4.218 -9.919 1.00 0.00 C ATOM 571 C LEU A 31 8.851 4.235 -10.308 1.00 0.00 C ATOM 572 O LEU A 31 8.064 4.991 -9.738 1.00 0.00 O ATOM 573 CB LEU A 31 10.905 2.810 -9.747 1.00 0.00 C ATOM 574 CG LEU A 31 12.416 2.673 -9.949 1.00 0.00 C ATOM 575 CD1 LEU A 31 12.806 1.212 -10.182 1.00 0.00 C ATOM 576 CD2 LEU A 31 12.903 3.584 -11.077 1.00 0.00 C ATOM 0 H LEU A 31 10.543 4.446 -7.848 1.00 0.00 H new ATOM 0 HA LEU A 31 10.885 4.663 -10.746 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.659 2.459 -8.745 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.403 2.146 -10.450 1.00 0.00 H new ATOM 0 HG LEU A 31 12.915 2.998 -9.036 1.00 0.00 H new ATOM 0 HD11 LEU A 31 13.885 1.141 -10.323 1.00 0.00 H new ATOM 0 HD12 LEU A 31 12.513 0.615 -9.318 1.00 0.00 H new ATOM 0 HD13 LEU A 31 12.299 0.837 -11.071 1.00 0.00 H new ATOM 0 HD21 LEU A 31 13.980 3.467 -11.200 1.00 0.00 H new ATOM 0 HD22 LEU A 31 12.401 3.314 -12.006 1.00 0.00 H new ATOM 0 HD23 LEU A 31 12.676 4.621 -10.831 1.00 0.00 H new ATOM 588 N ARG A 32 8.516 3.393 -11.275 1.00 0.00 N ATOM 589 CA ARG A 32 7.145 3.302 -11.746 1.00 0.00 C ATOM 590 C ARG A 32 7.045 2.299 -12.897 1.00 0.00 C ATOM 591 O ARG A 32 6.131 2.379 -13.718 1.00 0.00 O ATOM 592 CB ARG A 32 6.633 4.664 -12.219 1.00 0.00 C ATOM 593 CG ARG A 32 6.891 4.857 -13.715 1.00 0.00 C ATOM 594 CD ARG A 32 8.284 4.357 -14.100 1.00 0.00 C ATOM 595 NE ARG A 32 8.982 5.377 -14.914 1.00 0.00 N ATOM 596 CZ ARG A 32 9.948 5.097 -15.814 1.00 0.00 C ATOM 597 NH1 ARG A 32 10.339 3.823 -16.025 1.00 0.00 N ATOM 598 NH2 ARG A 32 10.503 6.089 -16.485 1.00 0.00 N ATOM 0 H ARG A 32 9.171 2.768 -11.745 1.00 0.00 H new ATOM 0 HA ARG A 32 6.529 2.966 -10.912 1.00 0.00 H new ATOM 0 HB2 ARG A 32 5.565 4.745 -12.017 1.00 0.00 H new ATOM 0 HB3 ARG A 32 7.125 5.457 -11.656 1.00 0.00 H new ATOM 0 HG2 ARG A 32 6.136 4.320 -14.290 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.796 5.912 -13.971 1.00 0.00 H new ATOM 0 HD2 ARG A 32 8.862 4.139 -13.202 1.00 0.00 H new ATOM 0 HD3 ARG A 32 8.203 3.426 -14.661 1.00 0.00 H new ATOM 0 HE ARG A 32 8.716 6.354 -14.787 1.00 0.00 H new ATOM 0 HH11 ARG A 32 9.904 3.063 -15.502 1.00 0.00 H new ATOM 0 HH12 ARG A 32 11.070 3.620 -16.707 1.00 0.00 H new ATOM 0 HH21 ARG A 32 10.200 7.049 -16.319 1.00 0.00 H new ATOM 0 HH22 ARG A 32 11.235 5.896 -17.169 1.00 0.00 H new ATOM 611 N GLN A 33 7.996 1.378 -12.921 1.00 0.00 N ATOM 612 CA GLN A 33 8.026 0.360 -13.958 1.00 0.00 C ATOM 613 C GLN A 33 6.869 -0.623 -13.771 1.00 0.00 C ATOM 614 O GLN A 33 6.634 -1.480 -14.622 1.00 0.00 O ATOM 615 CB GLN A 33 9.370 -0.371 -13.969 1.00 0.00 C ATOM 616 CG GLN A 33 10.401 0.389 -14.807 1.00 0.00 C ATOM 617 CD GLN A 33 11.090 1.473 -13.977 1.00 0.00 C ATOM 618 OE1 GLN A 33 10.255 2.364 -13.450 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 12.300 1.499 -13.825 1.00 0.00 N flip ATOM 0 H GLN A 33 8.752 1.315 -12.239 1.00 0.00 H new ATOM 0 HA GLN A 33 7.908 0.850 -14.924 1.00 0.00 H new ATOM 0 HB2 GLN A 33 9.736 -0.482 -12.948 1.00 0.00 H new ATOM 0 HB3 GLN A 33 9.238 -1.375 -14.371 1.00 0.00 H new ATOM 0 HG2 GLN A 33 11.146 -0.307 -15.193 1.00 0.00 H new ATOM 0 HG3 GLN A 33 9.912 0.842 -15.669 1.00 0.00 H new ATOM 0 HE21 GLN A 33 12.884 0.783 -14.258 1.00 0.00 H new ATOM 0 HE22 GLN A 33 12.728 2.236 -13.265 1.00 0.00 H new ATOM 628 N TYR A 34 6.176 -0.466 -12.653 1.00 0.00 N ATOM 629 CA TYR A 34 5.048 -1.328 -12.344 1.00 0.00 C ATOM 630 C TYR A 34 3.786 -0.863 -13.072 1.00 0.00 C ATOM 631 O TYR A 34 2.739 -1.503 -12.977 1.00 0.00 O ATOM 632 CB TYR A 34 4.826 -1.209 -10.835 1.00 0.00 C ATOM 633 CG TYR A 34 3.979 -0.002 -10.426 1.00 0.00 C ATOM 634 CD1 TYR A 34 2.607 -0.117 -10.347 1.00 0.00 C ATOM 635 CD2 TYR A 34 4.588 1.202 -10.134 1.00 0.00 C ATOM 636 CE1 TYR A 34 1.808 1.018 -9.961 1.00 0.00 C ATOM 637 CE2 TYR A 34 3.790 2.337 -9.749 1.00 0.00 C ATOM 638 CZ TYR A 34 2.440 2.189 -9.681 1.00 0.00 C ATOM 639 OH TYR A 34 1.687 3.262 -9.317 1.00 0.00 O ATOM 0 H TYR A 34 6.374 0.246 -11.950 1.00 0.00 H new ATOM 0 HA TYR A 34 5.252 -2.352 -12.657 1.00 0.00 H new ATOM 0 HB2 TYR A 34 4.343 -2.118 -10.476 1.00 0.00 H new ATOM 0 HB3 TYR A 34 5.795 -1.146 -10.339 1.00 0.00 H new ATOM 0 HD1 TYR A 34 2.131 -1.059 -10.575 1.00 0.00 H new ATOM 0 HD2 TYR A 34 5.663 1.293 -10.194 1.00 0.00 H new ATOM 0 HE1 TYR A 34 0.733 0.941 -9.896 1.00 0.00 H new ATOM 0 HE2 TYR A 34 4.253 3.285 -9.519 1.00 0.00 H new ATOM 0 HH TYR A 34 2.272 4.029 -9.146 1.00 0.00 H new ATOM 649 N GLU A 35 3.926 0.245 -13.783 1.00 0.00 N ATOM 650 CA GLU A 35 2.810 0.804 -14.527 1.00 0.00 C ATOM 651 C GLU A 35 2.585 0.014 -15.819 1.00 0.00 C ATOM 652 O GLU A 35 1.521 0.107 -16.429 1.00 0.00 O ATOM 653 CB GLU A 35 3.036 2.288 -14.824 1.00 0.00 C ATOM 654 CG GLU A 35 1.793 3.111 -14.481 1.00 0.00 C ATOM 655 CD GLU A 35 1.665 4.322 -15.406 1.00 0.00 C ATOM 656 OE1 GLU A 35 1.863 4.196 -16.624 1.00 0.00 O ATOM 657 OE2 GLU A 35 1.346 5.426 -14.819 1.00 0.00 O ATOM 0 H GLU A 35 4.796 0.772 -13.860 1.00 0.00 H new ATOM 0 HA GLU A 35 1.913 0.723 -13.913 1.00 0.00 H new ATOM 0 HB2 GLU A 35 3.888 2.652 -14.249 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.283 2.418 -15.878 1.00 0.00 H new ATOM 0 HG2 GLU A 35 0.904 2.487 -14.568 1.00 0.00 H new ATOM 0 HG3 GLU A 35 1.848 3.445 -13.445 1.00 0.00 H new ATOM 665 N LEU A 36 3.604 -0.744 -16.196 1.00 0.00 N ATOM 666 CA LEU A 36 3.531 -1.548 -17.403 1.00 0.00 C ATOM 667 C LEU A 36 2.698 -2.801 -17.126 1.00 0.00 C ATOM 668 O LEU A 36 1.916 -3.231 -17.974 1.00 0.00 O ATOM 669 CB LEU A 36 4.935 -1.847 -17.934 1.00 0.00 C ATOM 670 CG LEU A 36 5.601 -3.113 -17.391 1.00 0.00 C ATOM 671 CD1 LEU A 36 5.259 -4.327 -18.256 1.00 0.00 C ATOM 672 CD2 LEU A 36 7.112 -2.919 -17.247 1.00 0.00 C ATOM 0 H LEU A 36 4.485 -0.818 -15.687 1.00 0.00 H new ATOM 0 HA LEU A 36 3.026 -0.998 -18.197 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.882 -1.925 -19.020 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.577 -0.996 -17.706 1.00 0.00 H new ATOM 0 HG LEU A 36 5.205 -3.306 -16.394 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.745 -5.213 -17.848 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.179 -4.476 -18.263 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.609 -4.158 -19.275 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.561 -3.833 -16.859 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.544 -2.687 -18.221 1.00 0.00 H new ATOM 0 HD23 LEU A 36 7.309 -2.098 -16.558 1.00 0.00 H new ATOM 684 N LEU A 37 2.894 -3.352 -15.938 1.00 0.00 N ATOM 685 CA LEU A 37 2.171 -4.548 -15.538 1.00 0.00 C ATOM 686 C LEU A 37 0.729 -4.457 -16.041 1.00 0.00 C ATOM 687 O LEU A 37 0.014 -3.509 -15.719 1.00 0.00 O ATOM 688 CB LEU A 37 2.284 -4.763 -14.028 1.00 0.00 C ATOM 689 CG LEU A 37 1.076 -4.327 -13.196 1.00 0.00 C ATOM 690 CD1 LEU A 37 -0.102 -5.280 -13.399 1.00 0.00 C ATOM 691 CD2 LEU A 37 1.451 -4.185 -11.719 1.00 0.00 C ATOM 0 H LEU A 37 3.543 -2.993 -15.238 1.00 0.00 H new ATOM 0 HA LEU A 37 2.614 -5.433 -15.995 1.00 0.00 H new ATOM 0 HB2 LEU A 37 2.463 -5.822 -13.844 1.00 0.00 H new ATOM 0 HB3 LEU A 37 3.161 -4.224 -13.669 1.00 0.00 H new ATOM 0 HG LEU A 37 0.758 -3.344 -13.544 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -0.947 -4.947 -12.796 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.387 -5.287 -14.451 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.187 -6.286 -13.094 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.575 -3.874 -11.149 1.00 0.00 H new ATOM 0 HD22 LEU A 37 1.809 -5.143 -11.341 1.00 0.00 H new ATOM 0 HD23 LEU A 37 2.237 -3.437 -11.613 1.00 0.00 H new