USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=1 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= -0.093 K(o=-0.093,f=-1.6!) USER MOD Single : A 27 GLN : amide:sc= -7.69! C(o=-7.7!,f=-8!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -13.6! C(o=-14!,f=-17!) USER MOD Single : A 33 GLN : amide:sc= -13.7! C(o=-14!,f=-7.4!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 325 N ARG A 17 25.784 4.472 -3.170 1.00 0.00 N ATOM 326 CA ARG A 17 24.701 4.784 -4.087 1.00 0.00 C ATOM 327 C ARG A 17 23.357 4.738 -3.356 1.00 0.00 C ATOM 328 O ARG A 17 22.403 5.400 -3.761 1.00 0.00 O ATOM 329 CB ARG A 17 24.671 3.801 -5.259 1.00 0.00 C ATOM 330 CG ARG A 17 24.519 2.362 -4.764 1.00 0.00 C ATOM 331 CD ARG A 17 24.003 1.450 -5.879 1.00 0.00 C ATOM 332 NE ARG A 17 25.108 0.621 -6.408 1.00 0.00 N ATOM 333 CZ ARG A 17 26.006 1.050 -7.321 1.00 0.00 C ATOM 334 NH1 ARG A 17 25.935 2.304 -7.815 1.00 0.00 N ATOM 335 NH2 ARG A 17 26.953 0.224 -7.723 1.00 0.00 N ATOM 0 HA ARG A 17 24.873 5.788 -4.475 1.00 0.00 H new ATOM 0 HB2 ARG A 17 23.845 4.049 -5.925 1.00 0.00 H new ATOM 0 HB3 ARG A 17 25.588 3.894 -5.840 1.00 0.00 H new ATOM 0 HG2 ARG A 17 25.480 1.994 -4.404 1.00 0.00 H new ATOM 0 HG3 ARG A 17 23.831 2.335 -3.919 1.00 0.00 H new ATOM 0 HD2 ARG A 17 23.208 0.810 -5.497 1.00 0.00 H new ATOM 0 HD3 ARG A 17 23.572 2.050 -6.680 1.00 0.00 H new ATOM 0 HE ARG A 17 25.197 -0.334 -6.062 1.00 0.00 H new ATOM 0 HH11 ARG A 17 25.199 2.936 -7.499 1.00 0.00 H new ATOM 0 HH12 ARG A 17 26.617 2.620 -8.504 1.00 0.00 H new ATOM 0 HH21 ARG A 17 26.999 -0.722 -7.345 1.00 0.00 H new ATOM 0 HH22 ARG A 17 27.639 0.532 -8.412 1.00 0.00 H new ATOM 348 N VAL A 18 23.327 3.949 -2.292 1.00 0.00 N ATOM 349 CA VAL A 18 22.115 3.807 -1.501 1.00 0.00 C ATOM 350 C VAL A 18 21.522 5.191 -1.232 1.00 0.00 C ATOM 351 O VAL A 18 20.351 5.435 -1.518 1.00 0.00 O ATOM 352 CB VAL A 18 22.416 3.026 -0.220 1.00 0.00 C ATOM 353 CG1 VAL A 18 23.505 3.718 0.602 1.00 0.00 C ATOM 354 CG2 VAL A 18 21.147 2.825 0.610 1.00 0.00 C ATOM 0 H VAL A 18 24.121 3.402 -1.959 1.00 0.00 H new ATOM 0 HA VAL A 18 21.366 3.234 -2.048 1.00 0.00 H new ATOM 0 HB VAL A 18 22.788 2.043 -0.507 1.00 0.00 H new ATOM 0 HG11 VAL A 18 23.699 3.142 1.507 1.00 0.00 H new ATOM 0 HG12 VAL A 18 24.419 3.786 0.012 1.00 0.00 H new ATOM 0 HG13 VAL A 18 23.174 4.720 0.874 1.00 0.00 H new ATOM 0 HG21 VAL A 18 21.389 2.267 1.515 1.00 0.00 H new ATOM 0 HG22 VAL A 18 20.733 3.796 0.882 1.00 0.00 H new ATOM 0 HG23 VAL A 18 20.414 2.268 0.026 1.00 0.00 H new ATOM 364 N PHE A 19 22.359 6.061 -0.685 1.00 0.00 N ATOM 365 CA PHE A 19 21.932 7.415 -0.373 1.00 0.00 C ATOM 366 C PHE A 19 21.225 8.056 -1.570 1.00 0.00 C ATOM 367 O PHE A 19 20.458 9.003 -1.407 1.00 0.00 O ATOM 368 CB PHE A 19 23.193 8.219 -0.050 1.00 0.00 C ATOM 369 CG PHE A 19 24.134 7.528 0.940 1.00 0.00 C ATOM 370 CD1 PHE A 19 23.881 7.590 2.274 1.00 0.00 C ATOM 371 CD2 PHE A 19 25.223 6.854 0.484 1.00 0.00 C ATOM 372 CE1 PHE A 19 24.755 6.950 3.193 1.00 0.00 C ATOM 373 CE2 PHE A 19 26.096 6.213 1.402 1.00 0.00 C ATOM 374 CZ PHE A 19 25.844 6.275 2.737 1.00 0.00 C ATOM 0 H PHE A 19 23.330 5.855 -0.450 1.00 0.00 H new ATOM 0 HA PHE A 19 21.233 7.401 0.463 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.735 8.413 -0.976 1.00 0.00 H new ATOM 0 HB3 PHE A 19 22.900 9.187 0.357 1.00 0.00 H new ATOM 0 HD1 PHE A 19 23.016 8.126 2.635 1.00 0.00 H new ATOM 0 HD2 PHE A 19 25.424 6.806 -0.576 1.00 0.00 H new ATOM 0 HE1 PHE A 19 24.555 6.999 4.253 1.00 0.00 H new ATOM 0 HE2 PHE A 19 26.960 5.676 1.040 1.00 0.00 H new ATOM 0 HZ PHE A 19 26.509 5.788 3.435 1.00 0.00 H new ATOM 384 N ASN A 20 21.510 7.513 -2.744 1.00 0.00 N ATOM 385 CA ASN A 20 20.911 8.020 -3.967 1.00 0.00 C ATOM 386 C ASN A 20 19.451 7.568 -4.041 1.00 0.00 C ATOM 387 O ASN A 20 18.548 8.394 -4.173 1.00 0.00 O ATOM 388 CB ASN A 20 21.636 7.478 -5.201 1.00 0.00 C ATOM 389 CG ASN A 20 21.534 8.458 -6.371 1.00 0.00 C ATOM 390 OD1 ASN A 20 20.849 9.466 -6.313 1.00 0.00 O ATOM 391 ND2 ASN A 20 22.251 8.107 -7.435 1.00 0.00 N ATOM 0 H ASN A 20 22.147 6.727 -2.875 1.00 0.00 H new ATOM 0 HA ASN A 20 20.985 9.107 -3.953 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.684 7.299 -4.962 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.206 6.518 -5.487 1.00 0.00 H new ATOM 0 HD21 ASN A 20 22.249 8.695 -8.268 1.00 0.00 H new ATOM 0 HD22 ASN A 20 22.803 7.250 -7.418 1.00 0.00 H new ATOM 398 N ASP A 21 19.264 6.259 -3.951 1.00 0.00 N ATOM 399 CA ASP A 21 17.929 5.689 -4.005 1.00 0.00 C ATOM 400 C ASP A 21 17.027 6.416 -3.007 1.00 0.00 C ATOM 401 O ASP A 21 16.021 7.011 -3.392 1.00 0.00 O ATOM 402 CB ASP A 21 17.949 4.205 -3.632 1.00 0.00 C ATOM 403 CG ASP A 21 18.850 3.330 -4.506 1.00 0.00 C ATOM 404 OD1 ASP A 21 19.774 2.670 -4.011 1.00 0.00 O ATOM 405 OD2 ASP A 21 18.567 3.343 -5.765 1.00 0.00 O ATOM 0 H ASP A 21 20.015 5.577 -3.841 1.00 0.00 H new ATOM 0 HA ASP A 21 17.556 5.800 -5.023 1.00 0.00 H new ATOM 0 HB2 ASP A 21 18.272 4.111 -2.595 1.00 0.00 H new ATOM 0 HB3 ASP A 21 16.931 3.819 -3.685 1.00 0.00 H new ATOM 411 N ALA A 22 17.420 6.344 -1.743 1.00 0.00 N ATOM 412 CA ALA A 22 16.658 6.989 -0.687 1.00 0.00 C ATOM 413 C ALA A 22 16.510 8.478 -1.006 1.00 0.00 C ATOM 414 O ALA A 22 15.636 9.149 -0.460 1.00 0.00 O ATOM 415 CB ALA A 22 17.346 6.746 0.659 1.00 0.00 C ATOM 0 H ALA A 22 18.255 5.850 -1.427 1.00 0.00 H new ATOM 0 HA ALA A 22 15.656 6.565 -0.623 1.00 0.00 H new ATOM 0 HB1 ALA A 22 16.775 7.229 1.452 1.00 0.00 H new ATOM 0 HB2 ALA A 22 17.400 5.675 0.852 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.354 7.161 0.633 1.00 0.00 H new ATOM 421 N ARG A 23 17.379 8.951 -1.888 1.00 0.00 N ATOM 422 CA ARG A 23 17.356 10.348 -2.285 1.00 0.00 C ATOM 423 C ARG A 23 16.482 10.531 -3.527 1.00 0.00 C ATOM 424 O ARG A 23 16.858 11.246 -4.455 1.00 0.00 O ATOM 425 CB ARG A 23 18.766 10.860 -2.583 1.00 0.00 C ATOM 426 CG ARG A 23 19.432 11.401 -1.316 1.00 0.00 C ATOM 427 CD ARG A 23 18.824 12.745 -0.909 1.00 0.00 C ATOM 428 NE ARG A 23 19.842 13.576 -0.228 1.00 0.00 N ATOM 429 CZ ARG A 23 20.147 13.475 1.082 1.00 0.00 C ATOM 430 NH1 ARG A 23 19.514 12.578 1.866 1.00 0.00 N ATOM 431 NH2 ARG A 23 21.074 14.269 1.586 1.00 0.00 N ATOM 0 H ARG A 23 18.103 8.391 -2.338 1.00 0.00 H new ATOM 0 HA ARG A 23 16.942 10.922 -1.456 1.00 0.00 H new ATOM 0 HB2 ARG A 23 19.369 10.053 -2.999 1.00 0.00 H new ATOM 0 HB3 ARG A 23 18.720 11.645 -3.338 1.00 0.00 H new ATOM 0 HG2 ARG A 23 19.314 10.683 -0.504 1.00 0.00 H new ATOM 0 HG3 ARG A 23 20.502 11.518 -1.485 1.00 0.00 H new ATOM 0 HD2 ARG A 23 18.448 13.265 -1.790 1.00 0.00 H new ATOM 0 HD3 ARG A 23 17.973 12.583 -0.247 1.00 0.00 H new ATOM 0 HE ARG A 23 20.344 14.268 -0.784 1.00 0.00 H new ATOM 0 HH11 ARG A 23 18.798 11.969 1.469 1.00 0.00 H new ATOM 0 HH12 ARG A 23 19.751 12.509 2.856 1.00 0.00 H new ATOM 0 HH21 ARG A 23 21.547 14.945 0.987 1.00 0.00 H new ATOM 0 HH22 ARG A 23 21.317 14.206 2.575 1.00 0.00 H new ATOM 444 N ASP A 24 15.330 9.875 -3.504 1.00 0.00 N ATOM 445 CA ASP A 24 14.400 9.957 -4.617 1.00 0.00 C ATOM 446 C ASP A 24 13.088 10.576 -4.134 1.00 0.00 C ATOM 447 O ASP A 24 12.831 11.756 -4.369 1.00 0.00 O ATOM 448 CB ASP A 24 14.088 8.569 -5.178 1.00 0.00 C ATOM 449 CG ASP A 24 14.945 8.148 -6.375 1.00 0.00 C ATOM 450 OD1 ASP A 24 15.933 7.414 -6.227 1.00 0.00 O ATOM 451 OD2 ASP A 24 14.555 8.613 -7.514 1.00 0.00 O ATOM 0 H ASP A 24 15.020 9.285 -2.732 1.00 0.00 H new ATOM 0 HA ASP A 24 14.859 10.566 -5.396 1.00 0.00 H new ATOM 0 HB2 ASP A 24 14.216 7.835 -4.383 1.00 0.00 H new ATOM 0 HB3 ASP A 24 13.039 8.540 -5.473 1.00 0.00 H new ATOM 457 N ILE A 25 12.292 9.754 -3.467 1.00 0.00 N ATOM 458 CA ILE A 25 11.012 10.206 -2.949 1.00 0.00 C ATOM 459 C ILE A 25 10.531 9.234 -1.869 1.00 0.00 C ATOM 460 O ILE A 25 10.132 9.654 -0.785 1.00 0.00 O ATOM 461 CB ILE A 25 10.011 10.402 -4.089 1.00 0.00 C ATOM 462 CG1 ILE A 25 10.300 11.694 -4.856 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.573 10.354 -3.570 1.00 0.00 C ATOM 464 CD1 ILE A 25 11.087 11.406 -6.137 1.00 0.00 C ATOM 0 H ILE A 25 12.509 8.776 -3.273 1.00 0.00 H new ATOM 0 HA ILE A 25 11.117 11.183 -2.476 1.00 0.00 H new ATOM 0 HB ILE A 25 10.128 9.577 -4.792 1.00 0.00 H new ATOM 0 HG12 ILE A 25 9.362 12.191 -5.105 1.00 0.00 H new ATOM 0 HG13 ILE A 25 10.865 12.378 -4.223 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.882 10.496 -4.401 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.387 9.386 -3.104 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.425 11.145 -2.835 1.00 0.00 H new ATOM 0 HD11 ILE A 25 11.279 12.341 -6.664 1.00 0.00 H new ATOM 0 HD12 ILE A 25 12.035 10.931 -5.883 1.00 0.00 H new ATOM 0 HD13 ILE A 25 10.508 10.741 -6.778 1.00 0.00 H new ATOM 476 N ILE A 26 10.586 7.953 -2.204 1.00 0.00 N ATOM 477 CA ILE A 26 10.161 6.918 -1.277 1.00 0.00 C ATOM 478 C ILE A 26 11.254 5.852 -1.175 1.00 0.00 C ATOM 479 O ILE A 26 11.019 4.767 -0.645 1.00 0.00 O ATOM 480 CB ILE A 26 8.795 6.363 -1.683 1.00 0.00 C ATOM 481 CG1 ILE A 26 8.025 7.371 -2.537 1.00 0.00 C ATOM 482 CG2 ILE A 26 7.995 5.921 -0.456 1.00 0.00 C ATOM 483 CD1 ILE A 26 7.352 8.431 -1.662 1.00 0.00 C ATOM 0 H ILE A 26 10.918 7.608 -3.105 1.00 0.00 H new ATOM 0 HA ILE A 26 10.025 7.333 -0.278 1.00 0.00 H new ATOM 0 HB ILE A 26 8.956 5.477 -2.298 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.705 7.853 -3.239 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.272 6.851 -3.129 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.028 5.531 -0.773 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.544 5.143 0.075 1.00 0.00 H new ATOM 0 HG23 ILE A 26 7.842 6.774 0.205 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.811 9.135 -2.294 1.00 0.00 H new ATOM 0 HD12 ILE A 26 6.654 7.948 -0.978 1.00 0.00 H new ATOM 0 HD13 ILE A 26 8.110 8.966 -1.090 1.00 0.00 H new ATOM 495 N GLN A 27 12.425 6.197 -1.691 1.00 0.00 N ATOM 496 CA GLN A 27 13.553 5.283 -1.665 1.00 0.00 C ATOM 497 C GLN A 27 13.222 4.008 -2.443 1.00 0.00 C ATOM 498 O GLN A 27 13.936 3.011 -2.341 1.00 0.00 O ATOM 499 CB GLN A 27 13.962 4.958 -0.227 1.00 0.00 C ATOM 500 CG GLN A 27 15.253 4.137 -0.195 1.00 0.00 C ATOM 501 CD GLN A 27 15.893 4.175 1.193 1.00 0.00 C ATOM 502 OE1 GLN A 27 17.103 4.162 1.347 1.00 0.00 O ATOM 503 NE2 GLN A 27 15.017 4.224 2.191 1.00 0.00 N ATOM 0 H GLN A 27 12.616 7.098 -2.130 1.00 0.00 H new ATOM 0 HA GLN A 27 14.401 5.769 -2.148 1.00 0.00 H new ATOM 0 HB2 GLN A 27 14.101 5.883 0.333 1.00 0.00 H new ATOM 0 HB3 GLN A 27 13.163 4.404 0.266 1.00 0.00 H new ATOM 0 HG2 GLN A 27 15.039 3.105 -0.472 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.954 4.526 -0.933 1.00 0.00 H new ATOM 0 HE21 GLN A 27 14.017 4.232 1.992 1.00 0.00 H new ATOM 0 HE22 GLN A 27 15.345 4.253 3.156 1.00 0.00 H new ATOM 512 N ARG A 28 12.138 4.081 -3.202 1.00 0.00 N ATOM 513 CA ARG A 28 11.704 2.944 -3.997 1.00 0.00 C ATOM 514 C ARG A 28 10.303 3.195 -4.560 1.00 0.00 C ATOM 515 O ARG A 28 10.142 3.410 -5.760 1.00 0.00 O ATOM 516 CB ARG A 28 11.688 1.663 -3.162 1.00 0.00 C ATOM 517 CG ARG A 28 10.427 0.842 -3.441 1.00 0.00 C ATOM 518 CD ARG A 28 10.681 -0.650 -3.209 1.00 0.00 C ATOM 519 NE ARG A 28 9.451 -1.422 -3.492 1.00 0.00 N ATOM 520 CZ ARG A 28 9.115 -1.889 -4.714 1.00 0.00 C ATOM 521 NH1 ARG A 28 9.916 -1.664 -5.778 1.00 0.00 N ATOM 522 NH2 ARG A 28 7.992 -2.568 -4.853 1.00 0.00 N ATOM 0 H ARG A 28 11.548 4.909 -3.283 1.00 0.00 H new ATOM 0 HA ARG A 28 12.413 2.821 -4.816 1.00 0.00 H new ATOM 0 HB2 ARG A 28 12.572 1.066 -3.388 1.00 0.00 H new ATOM 0 HB3 ARG A 28 11.735 1.915 -2.103 1.00 0.00 H new ATOM 0 HG2 ARG A 28 9.617 1.181 -2.795 1.00 0.00 H new ATOM 0 HG3 ARG A 28 10.103 1.004 -4.469 1.00 0.00 H new ATOM 0 HD2 ARG A 28 11.492 -0.994 -3.851 1.00 0.00 H new ATOM 0 HD3 ARG A 28 10.997 -0.818 -2.179 1.00 0.00 H new ATOM 0 HE ARG A 28 8.817 -1.613 -2.716 1.00 0.00 H new ATOM 0 HH11 ARG A 28 10.782 -1.138 -5.662 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.655 -2.020 -6.697 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.392 -2.733 -4.044 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.724 -2.928 -5.769 1.00 0.00 H new ATOM 535 N MET A 29 9.325 3.160 -3.666 1.00 0.00 N ATOM 536 CA MET A 29 7.944 3.381 -4.059 1.00 0.00 C ATOM 537 C MET A 29 7.833 4.552 -5.038 1.00 0.00 C ATOM 538 O MET A 29 6.797 4.739 -5.674 1.00 0.00 O ATOM 539 CB MET A 29 7.100 3.671 -2.817 1.00 0.00 C ATOM 540 CG MET A 29 7.794 3.163 -1.552 1.00 0.00 C ATOM 541 SD MET A 29 6.614 3.038 -0.217 1.00 0.00 S ATOM 542 CE MET A 29 7.085 1.456 0.464 1.00 0.00 C ATOM 0 H MET A 29 9.462 2.982 -2.671 1.00 0.00 H new ATOM 0 HA MET A 29 7.579 2.482 -4.555 1.00 0.00 H new ATOM 0 HB2 MET A 29 6.925 4.744 -2.734 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.124 3.195 -2.917 1.00 0.00 H new ATOM 0 HG2 MET A 29 8.246 2.189 -1.741 1.00 0.00 H new ATOM 0 HG3 MET A 29 8.601 3.840 -1.273 1.00 0.00 H new ATOM 0 HE1 MET A 29 6.444 1.220 1.314 1.00 0.00 H new ATOM 0 HE2 MET A 29 6.975 0.685 -0.298 1.00 0.00 H new ATOM 0 HE3 MET A 29 8.123 1.496 0.793 1.00 0.00 H new ATOM 552 N HIS A 30 8.915 5.311 -5.127 1.00 0.00 N ATOM 553 CA HIS A 30 8.952 6.459 -6.018 1.00 0.00 C ATOM 554 C HIS A 30 8.990 5.981 -7.470 1.00 0.00 C ATOM 555 O HIS A 30 8.550 6.692 -8.373 1.00 0.00 O ATOM 556 CB HIS A 30 10.122 7.381 -5.666 1.00 0.00 C ATOM 557 CG HIS A 30 11.481 6.778 -5.928 1.00 0.00 C ATOM 558 ND1 HIS A 30 12.354 6.426 -4.913 1.00 0.00 N ATOM 559 CD2 HIS A 30 12.106 6.467 -7.100 1.00 0.00 C ATOM 560 CE1 HIS A 30 13.452 5.928 -5.461 1.00 0.00 C ATOM 561 NE2 HIS A 30 13.297 5.954 -6.815 1.00 0.00 N ATOM 0 H HIS A 30 9.772 5.154 -4.597 1.00 0.00 H new ATOM 0 HA HIS A 30 8.046 7.052 -5.892 1.00 0.00 H new ATOM 0 HB2 HIS A 30 10.029 8.304 -6.239 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.053 7.652 -4.612 1.00 0.00 H new ATOM 0 HD2 HIS A 30 11.701 6.613 -8.091 1.00 0.00 H new ATOM 0 HE1 HIS A 30 14.319 5.565 -4.928 1.00 0.00 H new ATOM 0 HE2 HIS A 30 13.983 5.632 -7.497 1.00 0.00 H new ATOM 569 N LEU A 31 9.521 4.781 -7.651 1.00 0.00 N ATOM 570 CA LEU A 31 9.622 4.199 -8.979 1.00 0.00 C ATOM 571 C LEU A 31 8.231 4.136 -9.610 1.00 0.00 C ATOM 572 O LEU A 31 7.310 4.820 -9.164 1.00 0.00 O ATOM 573 CB LEU A 31 10.332 2.845 -8.918 1.00 0.00 C ATOM 574 CG LEU A 31 9.445 1.636 -8.616 1.00 0.00 C ATOM 575 CD1 LEU A 31 10.227 0.330 -8.768 1.00 0.00 C ATOM 576 CD2 LEU A 31 8.801 1.760 -7.233 1.00 0.00 C ATOM 0 H LEU A 31 9.886 4.195 -6.900 1.00 0.00 H new ATOM 0 HA LEU A 31 10.237 4.826 -9.624 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.831 2.675 -9.872 1.00 0.00 H new ATOM 0 HB3 LEU A 31 11.110 2.899 -8.157 1.00 0.00 H new ATOM 0 HG LEU A 31 8.637 1.615 -9.347 1.00 0.00 H new ATOM 0 HD11 LEU A 31 9.573 -0.514 -8.548 1.00 0.00 H new ATOM 0 HD12 LEU A 31 10.598 0.245 -9.790 1.00 0.00 H new ATOM 0 HD13 LEU A 31 11.069 0.327 -8.075 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.176 0.888 -7.043 1.00 0.00 H new ATOM 0 HD22 LEU A 31 9.580 1.820 -6.473 1.00 0.00 H new ATOM 0 HD23 LEU A 31 8.188 2.661 -7.196 1.00 0.00 H new ATOM 588 N ARG A 32 8.120 3.310 -10.641 1.00 0.00 N ATOM 589 CA ARG A 32 6.856 3.148 -11.338 1.00 0.00 C ATOM 590 C ARG A 32 6.998 2.124 -12.466 1.00 0.00 C ATOM 591 O ARG A 32 6.157 2.060 -13.361 1.00 0.00 O ATOM 592 CB ARG A 32 6.376 4.478 -11.924 1.00 0.00 C ATOM 593 CG ARG A 32 4.933 4.370 -12.421 1.00 0.00 C ATOM 594 CD ARG A 32 3.990 5.197 -11.546 1.00 0.00 C ATOM 595 NE ARG A 32 3.759 6.523 -12.161 1.00 0.00 N ATOM 596 CZ ARG A 32 2.791 6.779 -13.066 1.00 0.00 C ATOM 597 NH1 ARG A 32 1.952 5.801 -13.468 1.00 0.00 N ATOM 598 NH2 ARG A 32 2.675 8.002 -13.551 1.00 0.00 N ATOM 0 H ARG A 32 8.886 2.746 -11.010 1.00 0.00 H new ATOM 0 HA ARG A 32 6.121 2.796 -10.614 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.446 5.259 -11.167 1.00 0.00 H new ATOM 0 HB3 ARG A 32 7.027 4.773 -12.747 1.00 0.00 H new ATOM 0 HG2 ARG A 32 4.873 4.715 -13.453 1.00 0.00 H new ATOM 0 HG3 ARG A 32 4.619 3.326 -12.415 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.042 4.674 -11.424 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.417 5.318 -10.551 1.00 0.00 H new ATOM 0 HE ARG A 32 4.370 7.292 -11.884 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.047 4.859 -13.087 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.223 6.004 -14.152 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.312 8.736 -13.241 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.949 8.212 -14.236 1.00 0.00 H new ATOM 611 N GLN A 33 8.070 1.349 -12.385 1.00 0.00 N ATOM 612 CA GLN A 33 8.334 0.331 -13.388 1.00 0.00 C ATOM 613 C GLN A 33 7.048 -0.426 -13.727 1.00 0.00 C ATOM 614 O GLN A 33 6.951 -1.050 -14.782 1.00 0.00 O ATOM 615 CB GLN A 33 9.429 -0.630 -12.919 1.00 0.00 C ATOM 616 CG GLN A 33 8.829 -1.814 -12.158 1.00 0.00 C ATOM 617 CD GLN A 33 8.809 -1.544 -10.652 1.00 0.00 C ATOM 618 OE1 GLN A 33 9.353 -2.290 -9.854 1.00 0.00 O ATOM 619 NE2 GLN A 33 8.153 -0.439 -10.309 1.00 0.00 N ATOM 0 H GLN A 33 8.765 1.406 -11.641 1.00 0.00 H new ATOM 0 HA GLN A 33 8.692 0.823 -14.292 1.00 0.00 H new ATOM 0 HB2 GLN A 33 9.992 -0.993 -13.779 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.133 -0.100 -12.278 1.00 0.00 H new ATOM 0 HG2 GLN A 33 7.815 -2.002 -12.511 1.00 0.00 H new ATOM 0 HG3 GLN A 33 9.409 -2.714 -12.362 1.00 0.00 H new ATOM 0 HE21 GLN A 33 7.720 0.141 -11.028 1.00 0.00 H new ATOM 0 HE22 GLN A 33 8.083 -0.172 -9.327 1.00 0.00 H new ATOM 628 N TYR A 34 6.093 -0.346 -12.812 1.00 0.00 N ATOM 629 CA TYR A 34 4.818 -1.016 -13.001 1.00 0.00 C ATOM 630 C TYR A 34 3.949 -0.267 -14.013 1.00 0.00 C ATOM 631 O TYR A 34 2.790 0.038 -13.738 1.00 0.00 O ATOM 632 CB TYR A 34 4.124 -0.993 -11.637 1.00 0.00 C ATOM 633 CG TYR A 34 4.498 -2.167 -10.729 1.00 0.00 C ATOM 634 CD1 TYR A 34 3.933 -3.408 -10.938 1.00 0.00 C ATOM 635 CD2 TYR A 34 5.401 -1.983 -9.702 1.00 0.00 C ATOM 636 CE1 TYR A 34 4.285 -4.512 -10.083 1.00 0.00 C ATOM 637 CE2 TYR A 34 5.753 -3.087 -8.847 1.00 0.00 C ATOM 638 CZ TYR A 34 5.178 -4.298 -9.080 1.00 0.00 C ATOM 639 OH TYR A 34 5.510 -5.341 -8.273 1.00 0.00 O ATOM 0 H TYR A 34 6.177 0.173 -11.938 1.00 0.00 H new ATOM 0 HA TYR A 34 4.969 -2.028 -13.378 1.00 0.00 H new ATOM 0 HB2 TYR A 34 4.373 -0.061 -11.130 1.00 0.00 H new ATOM 0 HB3 TYR A 34 3.045 -0.994 -11.790 1.00 0.00 H new ATOM 0 HD1 TYR A 34 3.227 -3.552 -11.743 1.00 0.00 H new ATOM 0 HD2 TYR A 34 5.844 -1.011 -9.539 1.00 0.00 H new ATOM 0 HE1 TYR A 34 3.849 -5.488 -10.235 1.00 0.00 H new ATOM 0 HE2 TYR A 34 6.458 -2.957 -8.039 1.00 0.00 H new ATOM 0 HH TYR A 34 6.159 -5.042 -7.602 1.00 0.00 H new ATOM 649 N GLU A 35 4.544 0.008 -15.165 1.00 0.00 N ATOM 650 CA GLU A 35 3.839 0.716 -16.221 1.00 0.00 C ATOM 651 C GLU A 35 2.697 -0.144 -16.766 1.00 0.00 C ATOM 652 O GLU A 35 2.230 -1.061 -16.091 1.00 0.00 O ATOM 653 CB GLU A 35 4.798 1.127 -17.339 1.00 0.00 C ATOM 654 CG GLU A 35 4.488 2.541 -17.836 1.00 0.00 C ATOM 655 CD GLU A 35 5.226 2.838 -19.142 1.00 0.00 C ATOM 656 OE1 GLU A 35 6.133 3.683 -19.163 1.00 0.00 O ATOM 657 OE2 GLU A 35 4.829 2.155 -20.161 1.00 0.00 O ATOM 0 H GLU A 35 5.506 -0.246 -15.390 1.00 0.00 H new ATOM 0 HA GLU A 35 3.412 1.626 -15.800 1.00 0.00 H new ATOM 0 HB2 GLU A 35 5.825 1.082 -16.977 1.00 0.00 H new ATOM 0 HB3 GLU A 35 4.721 0.422 -18.167 1.00 0.00 H new ATOM 0 HG2 GLU A 35 3.414 2.649 -17.988 1.00 0.00 H new ATOM 0 HG3 GLU A 35 4.777 3.268 -17.077 1.00 0.00 H new ATOM 665 N LEU A 36 2.281 0.182 -17.980 1.00 0.00 N ATOM 666 CA LEU A 36 1.204 -0.549 -18.624 1.00 0.00 C ATOM 667 C LEU A 36 1.366 -2.044 -18.339 1.00 0.00 C ATOM 668 O LEU A 36 0.383 -2.781 -18.296 1.00 0.00 O ATOM 669 CB LEU A 36 1.140 -0.210 -20.115 1.00 0.00 C ATOM 670 CG LEU A 36 1.911 -1.146 -21.048 1.00 0.00 C ATOM 671 CD1 LEU A 36 3.369 -1.284 -20.605 1.00 0.00 C ATOM 672 CD2 LEU A 36 1.215 -2.504 -21.160 1.00 0.00 C ATOM 0 H LEU A 36 2.671 0.944 -18.535 1.00 0.00 H new ATOM 0 HA LEU A 36 0.241 -0.248 -18.212 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.094 -0.204 -20.422 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.519 0.803 -20.254 1.00 0.00 H new ATOM 0 HG LEU A 36 1.918 -0.705 -22.045 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.894 -1.955 -21.285 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.848 -0.305 -20.619 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.405 -1.691 -19.594 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.783 -3.150 -21.829 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.156 -2.965 -20.174 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.209 -2.366 -21.557 1.00 0.00 H new ATOM 684 N LEU A 37 2.614 -2.446 -18.153 1.00 0.00 N ATOM 685 CA LEU A 37 2.919 -3.839 -17.874 1.00 0.00 C ATOM 686 C LEU A 37 1.840 -4.417 -16.955 1.00 0.00 C ATOM 687 O LEU A 37 2.064 -5.427 -16.290 1.00 0.00 O ATOM 688 CB LEU A 37 4.337 -3.977 -17.320 1.00 0.00 C ATOM 689 CG LEU A 37 5.343 -4.694 -18.223 1.00 0.00 C ATOM 690 CD1 LEU A 37 6.772 -4.509 -17.707 1.00 0.00 C ATOM 691 CD2 LEU A 37 4.979 -6.171 -18.386 1.00 0.00 C ATOM 0 H LEU A 37 3.427 -1.831 -18.190 1.00 0.00 H new ATOM 0 HA LEU A 37 2.904 -4.424 -18.793 1.00 0.00 H new ATOM 0 HB2 LEU A 37 4.720 -2.980 -17.103 1.00 0.00 H new ATOM 0 HB3 LEU A 37 4.285 -4.512 -16.371 1.00 0.00 H new ATOM 0 HG LEU A 37 5.297 -4.240 -19.213 1.00 0.00 H new ATOM 0 HD11 LEU A 37 7.467 -5.028 -18.367 1.00 0.00 H new ATOM 0 HD12 LEU A 37 7.017 -3.447 -17.686 1.00 0.00 H new ATOM 0 HD13 LEU A 37 6.851 -4.920 -16.700 1.00 0.00 H new ATOM 0 HD21 LEU A 37 5.710 -6.657 -19.032 1.00 0.00 H new ATOM 0 HD22 LEU A 37 4.979 -6.656 -17.410 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.988 -6.254 -18.832 1.00 0.00 H new