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= -0.0397 K(o=-0.04,f=-1.4) USER MOD Single : A 27 GLN : amide:sc= -0.388 K(o=-0.39,f=-3.6!) USER MOD Single : A 29 MET CE :methyl -155:sc= -0.0395 (180deg=-0.299) USER MOD Single : A 30 HIS : no HE2:sc= -22.6! C(o=-23!,f=-33!) USER MOD Single : A 33 GLN : amide:sc= -6.98! K(o=-7!,f=-0.73) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 325 N ARG A 17 25.490 4.006 -3.325 1.00 0.00 N ATOM 326 CA ARG A 17 24.478 4.459 -4.264 1.00 0.00 C ATOM 327 C ARG A 17 23.094 4.419 -3.614 1.00 0.00 C ATOM 328 O ARG A 17 22.152 5.034 -4.112 1.00 0.00 O ATOM 329 CB ARG A 17 24.467 3.590 -5.524 1.00 0.00 C ATOM 330 CG ARG A 17 24.004 2.167 -5.204 1.00 0.00 C ATOM 331 CD ARG A 17 22.787 1.784 -6.048 1.00 0.00 C ATOM 332 NE ARG A 17 22.325 0.426 -5.682 1.00 0.00 N ATOM 333 CZ ARG A 17 21.448 -0.297 -6.411 1.00 0.00 C ATOM 334 NH1 ARG A 17 20.930 0.204 -7.553 1.00 0.00 N ATOM 335 NH2 ARG A 17 21.105 -1.500 -5.990 1.00 0.00 N ATOM 0 HA ARG A 17 24.722 5.484 -4.545 1.00 0.00 H new ATOM 0 HB2 ARG A 17 23.806 4.032 -6.270 1.00 0.00 H new ATOM 0 HB3 ARG A 17 25.466 3.562 -5.960 1.00 0.00 H new ATOM 0 HG2 ARG A 17 24.817 1.465 -5.392 1.00 0.00 H new ATOM 0 HG3 ARG A 17 23.755 2.091 -4.145 1.00 0.00 H new ATOM 0 HD2 ARG A 17 21.984 2.505 -5.892 1.00 0.00 H new ATOM 0 HD3 ARG A 17 23.043 1.817 -7.107 1.00 0.00 H new ATOM 0 HE ARG A 17 22.692 0.011 -4.826 1.00 0.00 H new ATOM 0 HH11 ARG A 17 21.201 1.135 -7.870 1.00 0.00 H new ATOM 0 HH12 ARG A 17 20.268 -0.348 -8.098 1.00 0.00 H new ATOM 0 HH21 ARG A 17 21.501 -1.870 -5.126 1.00 0.00 H new ATOM 0 HH22 ARG A 17 20.444 -2.059 -6.529 1.00 0.00 H new ATOM 348 N VAL A 18 23.014 3.690 -2.510 1.00 0.00 N ATOM 349 CA VAL A 18 21.760 3.562 -1.787 1.00 0.00 C ATOM 350 C VAL A 18 21.226 4.955 -1.450 1.00 0.00 C ATOM 351 O VAL A 18 20.090 5.287 -1.784 1.00 0.00 O ATOM 352 CB VAL A 18 21.957 2.683 -0.551 1.00 0.00 C ATOM 353 CG1 VAL A 18 22.308 1.248 -0.950 1.00 0.00 C ATOM 354 CG2 VAL A 18 23.023 3.271 0.376 1.00 0.00 C ATOM 0 H VAL A 18 23.797 3.182 -2.099 1.00 0.00 H new ATOM 0 HA VAL A 18 21.011 3.068 -2.406 1.00 0.00 H new ATOM 0 HB VAL A 18 21.015 2.658 -0.004 1.00 0.00 H new ATOM 0 HG11 VAL A 18 22.443 0.644 -0.053 1.00 0.00 H new ATOM 0 HG12 VAL A 18 21.501 0.830 -1.551 1.00 0.00 H new ATOM 0 HG13 VAL A 18 23.231 1.247 -1.530 1.00 0.00 H new ATOM 0 HG21 VAL A 18 23.143 2.627 1.247 1.00 0.00 H new ATOM 0 HG22 VAL A 18 23.971 3.341 -0.158 1.00 0.00 H new ATOM 0 HG23 VAL A 18 22.715 4.265 0.700 1.00 0.00 H new ATOM 364 N PHE A 19 22.072 5.735 -0.792 1.00 0.00 N ATOM 365 CA PHE A 19 21.699 7.086 -0.406 1.00 0.00 C ATOM 366 C PHE A 19 21.124 7.857 -1.596 1.00 0.00 C ATOM 367 O PHE A 19 20.410 8.843 -1.415 1.00 0.00 O ATOM 368 CB PHE A 19 22.975 7.784 0.069 1.00 0.00 C ATOM 369 CG PHE A 19 23.800 6.962 1.062 1.00 0.00 C ATOM 370 CD1 PHE A 19 23.188 6.343 2.107 1.00 0.00 C ATOM 371 CD2 PHE A 19 25.146 6.851 0.900 1.00 0.00 C ATOM 372 CE1 PHE A 19 23.954 5.581 3.028 1.00 0.00 C ATOM 373 CE2 PHE A 19 25.912 6.089 1.821 1.00 0.00 C ATOM 374 CZ PHE A 19 25.300 5.470 2.865 1.00 0.00 C ATOM 0 H PHE A 19 23.014 5.457 -0.517 1.00 0.00 H new ATOM 0 HA PHE A 19 20.938 7.053 0.374 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.594 8.016 -0.797 1.00 0.00 H new ATOM 0 HB3 PHE A 19 22.707 8.733 0.533 1.00 0.00 H new ATOM 0 HD1 PHE A 19 22.119 6.431 2.236 1.00 0.00 H new ATOM 0 HD2 PHE A 19 25.632 7.343 0.070 1.00 0.00 H new ATOM 0 HE1 PHE A 19 23.468 5.090 3.858 1.00 0.00 H new ATOM 0 HE2 PHE A 19 26.981 6.001 1.692 1.00 0.00 H new ATOM 0 HZ PHE A 19 25.883 4.890 3.565 1.00 0.00 H new ATOM 384 N ASN A 20 21.455 7.378 -2.786 1.00 0.00 N ATOM 385 CA ASN A 20 20.980 8.010 -4.005 1.00 0.00 C ATOM 386 C ASN A 20 19.460 7.858 -4.095 1.00 0.00 C ATOM 387 O ASN A 20 18.734 8.851 -4.124 1.00 0.00 O ATOM 388 CB ASN A 20 21.594 7.353 -5.242 1.00 0.00 C ATOM 389 CG ASN A 20 21.604 8.318 -6.429 1.00 0.00 C ATOM 390 OD1 ASN A 20 21.064 9.411 -6.377 1.00 0.00 O ATOM 391 ND2 ASN A 20 22.245 7.855 -7.498 1.00 0.00 N ATOM 0 H ASN A 20 22.046 6.560 -2.932 1.00 0.00 H new ATOM 0 HA ASN A 20 21.269 9.061 -3.974 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.612 7.033 -5.020 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.028 6.458 -5.501 1.00 0.00 H new ATOM 0 HD21 ASN A 20 22.307 8.424 -8.342 1.00 0.00 H new ATOM 0 HD22 ASN A 20 22.675 6.930 -7.474 1.00 0.00 H new ATOM 398 N ASP A 21 19.024 6.608 -4.136 1.00 0.00 N ATOM 399 CA ASP A 21 17.604 6.313 -4.221 1.00 0.00 C ATOM 400 C ASP A 21 16.871 7.021 -3.080 1.00 0.00 C ATOM 401 O ASP A 21 15.801 7.593 -3.286 1.00 0.00 O ATOM 402 CB ASP A 21 17.345 4.810 -4.090 1.00 0.00 C ATOM 403 CG ASP A 21 17.586 3.999 -5.365 1.00 0.00 C ATOM 404 OD1 ASP A 21 17.049 4.318 -6.436 1.00 0.00 O ATOM 405 OD2 ASP A 21 18.372 2.986 -5.225 1.00 0.00 O ATOM 0 H ASP A 21 19.629 5.787 -4.112 1.00 0.00 H new ATOM 0 HA ASP A 21 17.245 6.657 -5.191 1.00 0.00 H new ATOM 0 HB2 ASP A 21 17.983 4.414 -3.300 1.00 0.00 H new ATOM 0 HB3 ASP A 21 16.313 4.661 -3.772 1.00 0.00 H new ATOM 411 N ALA A 22 17.475 6.957 -1.903 1.00 0.00 N ATOM 412 CA ALA A 22 16.892 7.585 -0.729 1.00 0.00 C ATOM 413 C ALA A 22 16.738 9.086 -0.982 1.00 0.00 C ATOM 414 O ALA A 22 15.980 9.762 -0.288 1.00 0.00 O ATOM 415 CB ALA A 22 17.761 7.287 0.494 1.00 0.00 C ATOM 0 H ALA A 22 18.361 6.480 -1.737 1.00 0.00 H new ATOM 0 HA ALA A 22 15.900 7.180 -0.531 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.324 7.758 1.374 1.00 0.00 H new ATOM 0 HB2 ALA A 22 17.815 6.209 0.648 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.764 7.681 0.332 1.00 0.00 H new ATOM 421 N ARG A 23 17.468 9.564 -1.979 1.00 0.00 N ATOM 422 CA ARG A 23 17.422 10.972 -2.333 1.00 0.00 C ATOM 423 C ARG A 23 16.371 11.213 -3.419 1.00 0.00 C ATOM 424 O ARG A 23 16.666 11.810 -4.453 1.00 0.00 O ATOM 425 CB ARG A 23 18.783 11.459 -2.834 1.00 0.00 C ATOM 426 CG ARG A 23 19.083 12.870 -2.321 1.00 0.00 C ATOM 427 CD ARG A 23 19.757 12.822 -0.949 1.00 0.00 C ATOM 428 NE ARG A 23 21.110 13.416 -1.028 1.00 0.00 N ATOM 429 CZ ARG A 23 21.355 14.744 -1.036 1.00 0.00 C ATOM 430 NH1 ARG A 23 20.337 15.628 -0.969 1.00 0.00 N ATOM 431 NH2 ARG A 23 22.603 15.165 -1.111 1.00 0.00 N ATOM 0 H ARG A 23 18.095 9.000 -2.553 1.00 0.00 H new ATOM 0 HA ARG A 23 17.157 11.530 -1.435 1.00 0.00 H new ATOM 0 HB2 ARG A 23 19.563 10.774 -2.502 1.00 0.00 H new ATOM 0 HB3 ARG A 23 18.797 11.454 -3.924 1.00 0.00 H new ATOM 0 HG2 ARG A 23 19.729 13.389 -3.029 1.00 0.00 H new ATOM 0 HG3 ARG A 23 18.157 13.442 -2.256 1.00 0.00 H new ATOM 0 HD2 ARG A 23 19.155 13.364 -0.220 1.00 0.00 H new ATOM 0 HD3 ARG A 23 19.824 11.790 -0.603 1.00 0.00 H new ATOM 0 HE ARG A 23 21.908 12.783 -1.080 1.00 0.00 H new ATOM 0 HH11 ARG A 23 19.375 15.294 -0.912 1.00 0.00 H new ATOM 0 HH12 ARG A 23 20.530 16.630 -0.976 1.00 0.00 H new ATOM 0 HH21 ARG A 23 23.367 14.491 -1.162 1.00 0.00 H new ATOM 0 HH22 ARG A 23 22.804 16.165 -1.118 1.00 0.00 H new ATOM 444 N ASP A 24 15.165 10.734 -3.147 1.00 0.00 N ATOM 445 CA ASP A 24 14.069 10.890 -4.088 1.00 0.00 C ATOM 446 C ASP A 24 12.787 11.221 -3.320 1.00 0.00 C ATOM 447 O ASP A 24 12.361 12.373 -3.284 1.00 0.00 O ATOM 448 CB ASP A 24 13.830 9.599 -4.873 1.00 0.00 C ATOM 449 CG ASP A 24 14.585 9.501 -6.201 1.00 0.00 C ATOM 450 OD1 ASP A 24 15.812 9.328 -6.226 1.00 0.00 O ATOM 451 OD2 ASP A 24 13.849 9.612 -7.255 1.00 0.00 O ATOM 0 H ASP A 24 14.924 10.238 -2.289 1.00 0.00 H new ATOM 0 HA ASP A 24 14.330 11.690 -4.781 1.00 0.00 H new ATOM 0 HB2 ASP A 24 14.114 8.753 -4.247 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.762 9.504 -5.071 1.00 0.00 H new ATOM 457 N ILE A 25 12.209 10.188 -2.725 1.00 0.00 N ATOM 458 CA ILE A 25 10.985 10.353 -1.960 1.00 0.00 C ATOM 459 C ILE A 25 10.970 9.350 -0.805 1.00 0.00 C ATOM 460 O ILE A 25 11.002 9.740 0.361 1.00 0.00 O ATOM 461 CB ILE A 25 9.763 10.254 -2.876 1.00 0.00 C ATOM 462 CG1 ILE A 25 9.688 11.454 -3.822 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.479 10.084 -2.062 1.00 0.00 C ATOM 464 CD1 ILE A 25 10.243 11.099 -5.203 1.00 0.00 C ATOM 0 H ILE A 25 12.566 9.233 -2.757 1.00 0.00 H new ATOM 0 HA ILE A 25 10.944 11.349 -1.518 1.00 0.00 H new ATOM 0 HB ILE A 25 9.872 9.363 -3.495 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.653 11.784 -3.916 1.00 0.00 H new ATOM 0 HG13 ILE A 25 10.251 12.288 -3.403 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.626 10.016 -2.738 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.544 9.173 -1.467 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.351 10.941 -1.401 1.00 0.00 H new ATOM 0 HD11 ILE A 25 10.178 11.969 -5.856 1.00 0.00 H new ATOM 0 HD12 ILE A 25 11.285 10.793 -5.109 1.00 0.00 H new ATOM 0 HD13 ILE A 25 9.662 10.281 -5.629 1.00 0.00 H new ATOM 476 N ILE A 26 10.922 8.077 -1.169 1.00 0.00 N ATOM 477 CA ILE A 26 10.902 7.015 -0.177 1.00 0.00 C ATOM 478 C ILE A 26 11.608 5.782 -0.743 1.00 0.00 C ATOM 479 O ILE A 26 11.086 4.672 -0.664 1.00 0.00 O ATOM 480 CB ILE A 26 9.471 6.744 0.290 1.00 0.00 C ATOM 481 CG1 ILE A 26 8.764 8.044 0.679 1.00 0.00 C ATOM 482 CG2 ILE A 26 9.449 5.719 1.425 1.00 0.00 C ATOM 483 CD1 ILE A 26 9.417 8.676 1.909 1.00 0.00 C ATOM 0 H ILE A 26 10.896 7.757 -2.137 1.00 0.00 H new ATOM 0 HA ILE A 26 11.451 7.317 0.715 1.00 0.00 H new ATOM 0 HB ILE A 26 8.917 6.314 -0.544 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.798 8.744 -0.155 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.712 7.843 0.884 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.420 5.545 1.738 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.886 4.783 1.078 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.026 6.098 2.269 1.00 0.00 H new ATOM 0 HD11 ILE A 26 8.895 9.598 2.164 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.360 7.983 2.748 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.462 8.898 1.693 1.00 0.00 H new ATOM 495 N GLN A 27 12.787 6.019 -1.300 1.00 0.00 N ATOM 496 CA GLN A 27 13.571 4.941 -1.879 1.00 0.00 C ATOM 497 C GLN A 27 12.664 3.768 -2.256 1.00 0.00 C ATOM 498 O GLN A 27 12.943 2.624 -1.899 1.00 0.00 O ATOM 499 CB GLN A 27 14.678 4.492 -0.923 1.00 0.00 C ATOM 500 CG GLN A 27 15.272 3.153 -1.361 1.00 0.00 C ATOM 501 CD GLN A 27 16.787 3.127 -1.144 1.00 0.00 C ATOM 502 OE1 GLN A 27 17.399 4.105 -0.745 1.00 0.00 O ATOM 503 NE2 GLN A 27 17.354 1.959 -1.427 1.00 0.00 N ATOM 0 H GLN A 27 13.218 6.941 -1.363 1.00 0.00 H new ATOM 0 HA GLN A 27 14.048 5.313 -2.786 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.463 5.248 -0.889 1.00 0.00 H new ATOM 0 HB3 GLN A 27 14.277 4.403 0.087 1.00 0.00 H new ATOM 0 HG2 GLN A 27 14.807 2.343 -0.799 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.049 2.979 -2.414 1.00 0.00 H new ATOM 0 HE21 GLN A 27 16.782 1.181 -1.757 1.00 0.00 H new ATOM 0 HE22 GLN A 27 18.361 1.840 -1.314 1.00 0.00 H new ATOM 512 N ARG A 28 11.597 4.092 -2.972 1.00 0.00 N ATOM 513 CA ARG A 28 10.647 3.079 -3.401 1.00 0.00 C ATOM 514 C ARG A 28 9.604 3.693 -4.336 1.00 0.00 C ATOM 515 O ARG A 28 9.771 3.677 -5.554 1.00 0.00 O ATOM 516 CB ARG A 28 9.939 2.446 -2.201 1.00 0.00 C ATOM 517 CG ARG A 28 8.579 1.874 -2.608 1.00 0.00 C ATOM 518 CD ARG A 28 8.317 0.537 -1.911 1.00 0.00 C ATOM 519 NE ARG A 28 6.957 0.054 -2.239 1.00 0.00 N ATOM 520 CZ ARG A 28 6.534 -1.211 -2.035 1.00 0.00 C ATOM 521 NH1 ARG A 28 7.362 -2.134 -1.501 1.00 0.00 N ATOM 522 NH2 ARG A 28 5.297 -1.535 -2.366 1.00 0.00 N ATOM 0 H ARG A 28 11.369 5.042 -3.266 1.00 0.00 H new ATOM 0 HA ARG A 28 11.202 2.305 -3.930 1.00 0.00 H new ATOM 0 HB2 ARG A 28 10.561 1.654 -1.783 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.804 3.192 -1.418 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.791 2.582 -2.352 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.546 1.738 -3.689 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.058 -0.198 -2.225 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.420 0.653 -0.832 1.00 0.00 H new ATOM 0 HE ARG A 28 6.298 0.719 -2.645 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.316 -1.878 -1.248 1.00 0.00 H new ATOM 0 HH12 ARG A 28 7.033 -3.088 -1.350 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.677 -0.833 -2.770 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.962 -2.487 -2.218 1.00 0.00 H new ATOM 535 N MET A 29 8.548 4.218 -3.730 1.00 0.00 N ATOM 536 CA MET A 29 7.478 4.835 -4.493 1.00 0.00 C ATOM 537 C MET A 29 7.970 5.273 -5.874 1.00 0.00 C ATOM 538 O MET A 29 7.202 5.287 -6.835 1.00 0.00 O ATOM 539 CB MET A 29 6.944 6.050 -3.733 1.00 0.00 C ATOM 540 CG MET A 29 7.619 6.183 -2.367 1.00 0.00 C ATOM 541 SD MET A 29 6.811 5.121 -1.181 1.00 0.00 S ATOM 542 CE MET A 29 5.346 6.086 -0.848 1.00 0.00 C ATOM 0 H MET A 29 8.412 4.228 -2.719 1.00 0.00 H new ATOM 0 HA MET A 29 6.684 4.101 -4.627 1.00 0.00 H new ATOM 0 HB2 MET A 29 7.117 6.954 -4.317 1.00 0.00 H new ATOM 0 HB3 MET A 29 5.866 5.956 -3.602 1.00 0.00 H new ATOM 0 HG2 MET A 29 8.673 5.918 -2.446 1.00 0.00 H new ATOM 0 HG3 MET A 29 7.575 7.219 -2.030 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.962 5.835 0.140 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.594 7.147 -0.882 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.587 5.866 -1.599 1.00 0.00 H new ATOM 552 N HIS A 30 9.248 5.617 -5.930 1.00 0.00 N ATOM 553 CA HIS A 30 9.852 6.054 -7.177 1.00 0.00 C ATOM 554 C HIS A 30 9.592 5.011 -8.266 1.00 0.00 C ATOM 555 O HIS A 30 9.370 5.360 -9.425 1.00 0.00 O ATOM 556 CB HIS A 30 11.340 6.351 -6.985 1.00 0.00 C ATOM 557 CG HIS A 30 11.689 6.882 -5.615 1.00 0.00 C ATOM 558 ND1 HIS A 30 12.739 6.383 -4.863 1.00 0.00 N ATOM 559 CD2 HIS A 30 11.118 7.871 -4.870 1.00 0.00 C ATOM 560 CE1 HIS A 30 12.787 7.049 -3.719 1.00 0.00 C ATOM 561 NE2 HIS A 30 11.782 7.970 -3.724 1.00 0.00 N ATOM 0 H HIS A 30 9.882 5.602 -5.131 1.00 0.00 H new ATOM 0 HA HIS A 30 9.393 6.988 -7.500 1.00 0.00 H new ATOM 0 HB2 HIS A 30 11.908 5.438 -7.165 1.00 0.00 H new ATOM 0 HB3 HIS A 30 11.655 7.076 -7.735 1.00 0.00 H new ATOM 0 HD1 HIS A 30 13.368 5.631 -5.142 1.00 0.00 H new ATOM 0 HD2 HIS A 30 10.270 8.472 -5.162 1.00 0.00 H new ATOM 0 HE1 HIS A 30 13.498 6.890 -2.922 1.00 0.00 H new ATOM 569 N LEU A 31 9.627 3.752 -7.855 1.00 0.00 N ATOM 570 CA LEU A 31 9.397 2.657 -8.781 1.00 0.00 C ATOM 571 C LEU A 31 7.901 2.562 -9.092 1.00 0.00 C ATOM 572 O LEU A 31 7.148 3.497 -8.825 1.00 0.00 O ATOM 573 CB LEU A 31 9.994 1.358 -8.234 1.00 0.00 C ATOM 574 CG LEU A 31 11.190 0.794 -9.005 1.00 0.00 C ATOM 575 CD1 LEU A 31 11.610 -0.566 -8.444 1.00 0.00 C ATOM 576 CD2 LEU A 31 10.895 0.729 -10.505 1.00 0.00 C ATOM 0 H LEU A 31 9.811 3.466 -6.893 1.00 0.00 H new ATOM 0 HA LEU A 31 9.908 2.844 -9.725 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.300 1.528 -7.202 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.210 0.601 -8.214 1.00 0.00 H new ATOM 0 HG LEU A 31 12.033 1.472 -8.873 1.00 0.00 H new ATOM 0 HD11 LEU A 31 12.462 -0.945 -9.009 1.00 0.00 H new ATOM 0 HD12 LEU A 31 11.889 -0.457 -7.396 1.00 0.00 H new ATOM 0 HD13 LEU A 31 10.779 -1.266 -8.527 1.00 0.00 H new ATOM 0 HD21 LEU A 31 11.761 0.325 -11.029 1.00 0.00 H new ATOM 0 HD22 LEU A 31 10.033 0.085 -10.679 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.681 1.731 -10.877 1.00 0.00 H new ATOM 588 N ARG A 32 7.516 1.425 -9.652 1.00 0.00 N ATOM 589 CA ARG A 32 6.124 1.195 -10.001 1.00 0.00 C ATOM 590 C ARG A 32 5.946 -0.213 -10.570 1.00 0.00 C ATOM 591 O ARG A 32 4.866 -0.794 -10.470 1.00 0.00 O ATOM 592 CB ARG A 32 5.640 2.219 -11.030 1.00 0.00 C ATOM 593 CG ARG A 32 4.113 2.312 -11.033 1.00 0.00 C ATOM 594 CD ARG A 32 3.620 3.289 -9.965 1.00 0.00 C ATOM 595 NE ARG A 32 3.712 4.678 -10.467 1.00 0.00 N ATOM 596 CZ ARG A 32 3.121 5.738 -9.876 1.00 0.00 C ATOM 597 NH1 ARG A 32 2.388 5.577 -8.755 1.00 0.00 N ATOM 598 NH2 ARG A 32 3.270 6.935 -10.413 1.00 0.00 N ATOM 0 H ARG A 32 8.144 0.652 -9.873 1.00 0.00 H new ATOM 0 HA ARG A 32 5.531 1.301 -9.093 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.067 3.196 -10.805 1.00 0.00 H new ATOM 0 HB3 ARG A 32 5.993 1.938 -12.022 1.00 0.00 H new ATOM 0 HG2 ARG A 32 3.767 2.636 -12.015 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.685 1.326 -10.854 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.589 3.058 -9.698 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.216 3.181 -9.059 1.00 0.00 H new ATOM 0 HE ARG A 32 4.256 4.845 -11.313 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.277 4.649 -8.347 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.945 6.384 -8.315 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.825 7.048 -11.261 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.830 7.747 -9.979 1.00 0.00 H new ATOM 611 N GLN A 33 7.019 -0.721 -11.156 1.00 0.00 N ATOM 612 CA GLN A 33 6.994 -2.050 -11.742 1.00 0.00 C ATOM 613 C GLN A 33 5.867 -2.156 -12.771 1.00 0.00 C ATOM 614 O GLN A 33 5.726 -3.178 -13.441 1.00 0.00 O ATOM 615 CB GLN A 33 6.852 -3.123 -10.661 1.00 0.00 C ATOM 616 CG GLN A 33 8.199 -3.782 -10.361 1.00 0.00 C ATOM 617 CD GLN A 33 8.882 -3.115 -9.165 1.00 0.00 C ATOM 618 OE1 GLN A 33 9.658 -3.719 -8.444 1.00 0.00 O ATOM 619 NE2 GLN A 33 8.550 -1.838 -8.996 1.00 0.00 N ATOM 0 H GLN A 33 7.913 -0.236 -11.238 1.00 0.00 H new ATOM 0 HA GLN A 33 7.942 -2.218 -12.253 1.00 0.00 H new ATOM 0 HB2 GLN A 33 6.451 -2.676 -9.751 1.00 0.00 H new ATOM 0 HB3 GLN A 33 6.138 -3.879 -10.986 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.051 -4.842 -10.155 1.00 0.00 H new ATOM 0 HG3 GLN A 33 8.844 -3.714 -11.237 1.00 0.00 H new ATOM 0 HE21 GLN A 33 7.893 -1.393 -9.637 1.00 0.00 H new ATOM 0 HE22 GLN A 33 8.952 -1.304 -8.225 1.00 0.00 H new ATOM 628 N TYR A 34 5.091 -1.086 -12.864 1.00 0.00 N ATOM 629 CA TYR A 34 3.980 -1.045 -13.799 1.00 0.00 C ATOM 630 C TYR A 34 4.475 -1.154 -15.243 1.00 0.00 C ATOM 631 O TYR A 34 3.682 -1.350 -16.163 1.00 0.00 O ATOM 632 CB TYR A 34 3.314 0.318 -13.604 1.00 0.00 C ATOM 633 CG TYR A 34 2.162 0.308 -12.597 1.00 0.00 C ATOM 634 CD1 TYR A 34 2.121 -0.649 -11.604 1.00 0.00 C ATOM 635 CD2 TYR A 34 1.162 1.256 -12.683 1.00 0.00 C ATOM 636 CE1 TYR A 34 1.037 -0.659 -10.657 1.00 0.00 C ATOM 637 CE2 TYR A 34 0.078 1.247 -11.735 1.00 0.00 C ATOM 638 CZ TYR A 34 0.069 0.289 -10.769 1.00 0.00 C ATOM 639 OH TYR A 34 -0.956 0.281 -9.874 1.00 0.00 O ATOM 0 H TYR A 34 5.210 -0.240 -12.306 1.00 0.00 H new ATOM 0 HA TYR A 34 3.296 -1.874 -13.618 1.00 0.00 H new ATOM 0 HB2 TYR A 34 4.066 1.035 -13.274 1.00 0.00 H new ATOM 0 HB3 TYR A 34 2.940 0.669 -14.566 1.00 0.00 H new ATOM 0 HD1 TYR A 34 2.903 -1.391 -11.537 1.00 0.00 H new ATOM 0 HD2 TYR A 34 1.193 2.004 -13.461 1.00 0.00 H new ATOM 0 HE1 TYR A 34 0.994 -1.403 -9.875 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -0.710 1.984 -11.790 1.00 0.00 H new ATOM 0 HH TYR A 34 -1.572 1.016 -10.075 1.00 0.00 H new ATOM 649 N GLU A 35 5.785 -1.024 -15.398 1.00 0.00 N ATOM 650 CA GLU A 35 6.395 -1.105 -16.714 1.00 0.00 C ATOM 651 C GLU A 35 6.441 -2.559 -17.188 1.00 0.00 C ATOM 652 O GLU A 35 6.281 -3.482 -16.391 1.00 0.00 O ATOM 653 CB GLU A 35 7.793 -0.484 -16.709 1.00 0.00 C ATOM 654 CG GLU A 35 7.946 0.533 -17.842 1.00 0.00 C ATOM 655 CD GLU A 35 8.411 -0.147 -19.131 1.00 0.00 C ATOM 656 OE1 GLU A 35 9.495 -0.750 -19.157 1.00 0.00 O ATOM 657 OE2 GLU A 35 7.603 -0.033 -20.130 1.00 0.00 O ATOM 0 H GLU A 35 6.441 -0.863 -14.633 1.00 0.00 H new ATOM 0 HA GLU A 35 5.783 -0.535 -17.413 1.00 0.00 H new ATOM 0 HB2 GLU A 35 7.975 0.003 -15.751 1.00 0.00 H new ATOM 0 HB3 GLU A 35 8.543 -1.268 -16.815 1.00 0.00 H new ATOM 0 HG2 GLU A 35 6.994 1.036 -18.015 1.00 0.00 H new ATOM 0 HG3 GLU A 35 8.664 1.300 -17.552 1.00 0.00 H new ATOM 665 N LEU A 36 6.661 -2.718 -18.485 1.00 0.00 N ATOM 666 CA LEU A 36 6.731 -4.044 -19.075 1.00 0.00 C ATOM 667 C LEU A 36 5.320 -4.627 -19.178 1.00 0.00 C ATOM 668 O LEU A 36 4.982 -5.274 -20.168 1.00 0.00 O ATOM 669 CB LEU A 36 7.706 -4.927 -18.294 1.00 0.00 C ATOM 670 CG LEU A 36 7.295 -6.391 -18.124 1.00 0.00 C ATOM 671 CD1 LEU A 36 6.285 -6.549 -16.987 1.00 0.00 C ATOM 672 CD2 LEU A 36 6.772 -6.970 -19.440 1.00 0.00 C ATOM 0 H LEU A 36 6.793 -1.951 -19.144 1.00 0.00 H new ATOM 0 HA LEU A 36 7.128 -3.990 -20.089 1.00 0.00 H new ATOM 0 HB2 LEU A 36 8.673 -4.898 -18.795 1.00 0.00 H new ATOM 0 HB3 LEU A 36 7.846 -4.492 -17.304 1.00 0.00 H new ATOM 0 HG LEU A 36 8.180 -6.964 -17.849 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.010 -7.599 -16.888 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.729 -6.201 -16.055 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.395 -5.960 -17.207 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.487 -8.011 -19.291 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.904 -6.399 -19.769 1.00 0.00 H new ATOM 0 HD23 LEU A 36 7.553 -6.912 -20.199 1.00 0.00 H new ATOM 684 N LEU A 37 4.534 -4.376 -18.141 1.00 0.00 N ATOM 685 CA LEU A 37 3.167 -4.868 -18.102 1.00 0.00 C ATOM 686 C LEU A 37 2.497 -4.609 -19.453 1.00 0.00 C ATOM 687 O LEU A 37 1.426 -5.145 -19.731 1.00 0.00 O ATOM 688 CB LEU A 37 2.413 -4.261 -16.916 1.00 0.00 C ATOM 689 CG LEU A 37 1.995 -5.240 -15.817 1.00 0.00 C ATOM 690 CD1 LEU A 37 1.308 -4.507 -14.663 1.00 0.00 C ATOM 691 CD2 LEU A 37 1.123 -6.362 -16.383 1.00 0.00 C ATOM 0 H LEU A 37 4.818 -3.839 -17.322 1.00 0.00 H new ATOM 0 HA LEU A 37 3.155 -5.946 -17.941 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.039 -3.489 -16.469 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.518 -3.766 -17.294 1.00 0.00 H new ATOM 0 HG LEU A 37 2.895 -5.705 -15.414 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.021 -5.225 -13.895 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.994 -3.775 -14.237 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.419 -3.997 -15.034 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.840 -7.043 -15.580 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.225 -5.935 -16.830 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.681 -6.909 -17.143 1.00 0.00 H new