USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=2 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= -0.0549 K(o=-0.055,f=-1.5!) USER MOD Single : A 27 GLN : amide:sc= -4.87! C(o=-4.9!,f=-7.5!) USER MOD Single : A 29 MET CE :methyl -116:sc= -0.2 (180deg=-1.42) USER MOD Single : A 30 HIS : no HD1:sc= -14.4! C(o=-14!,f=-21!) USER MOD Single : A 33 GLN : amide:sc= -12.2! C(o=-12!,f=-11!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 325 N ARG A 17 24.566 2.786 -3.490 1.00 0.00 N ATOM 326 CA ARG A 17 23.887 3.869 -4.181 1.00 0.00 C ATOM 327 C ARG A 17 22.512 4.117 -3.559 1.00 0.00 C ATOM 328 O ARG A 17 21.698 4.852 -4.117 1.00 0.00 O ATOM 329 CB ARG A 17 23.718 3.553 -5.668 1.00 0.00 C ATOM 330 CG ARG A 17 22.784 2.357 -5.871 1.00 0.00 C ATOM 331 CD ARG A 17 21.640 2.712 -6.823 1.00 0.00 C ATOM 332 NE ARG A 17 22.089 2.580 -8.227 1.00 0.00 N ATOM 333 CZ ARG A 17 21.263 2.348 -9.268 1.00 0.00 C ATOM 334 NH1 ARG A 17 19.933 2.218 -9.071 1.00 0.00 N ATOM 335 NH2 ARG A 17 21.773 2.247 -10.481 1.00 0.00 N ATOM 0 HA ARG A 17 24.501 4.764 -4.079 1.00 0.00 H new ATOM 0 HB2 ARG A 17 23.317 4.424 -6.186 1.00 0.00 H new ATOM 0 HB3 ARG A 17 24.691 3.339 -6.111 1.00 0.00 H new ATOM 0 HG2 ARG A 17 23.348 1.514 -6.272 1.00 0.00 H new ATOM 0 HG3 ARG A 17 22.378 2.041 -4.910 1.00 0.00 H new ATOM 0 HD2 ARG A 17 20.789 2.056 -6.642 1.00 0.00 H new ATOM 0 HD3 ARG A 17 21.303 3.731 -6.635 1.00 0.00 H new ATOM 0 HE ARG A 17 23.087 2.670 -8.420 1.00 0.00 H new ATOM 0 HH11 ARG A 17 19.547 2.295 -8.130 1.00 0.00 H new ATOM 0 HH12 ARG A 17 19.315 2.043 -9.863 1.00 0.00 H new ATOM 0 HH21 ARG A 17 22.779 2.344 -10.621 1.00 0.00 H new ATOM 0 HH22 ARG A 17 21.162 2.072 -11.278 1.00 0.00 H new ATOM 348 N VAL A 18 22.293 3.490 -2.413 1.00 0.00 N ATOM 349 CA VAL A 18 21.030 3.633 -1.710 1.00 0.00 C ATOM 350 C VAL A 18 20.754 5.118 -1.463 1.00 0.00 C ATOM 351 O VAL A 18 19.712 5.634 -1.866 1.00 0.00 O ATOM 352 CB VAL A 18 21.051 2.807 -0.422 1.00 0.00 C ATOM 353 CG1 VAL A 18 21.126 1.311 -0.731 1.00 0.00 C ATOM 354 CG2 VAL A 18 22.206 3.237 0.486 1.00 0.00 C ATOM 0 H VAL A 18 22.970 2.881 -1.953 1.00 0.00 H new ATOM 0 HA VAL A 18 20.210 3.246 -2.315 1.00 0.00 H new ATOM 0 HB VAL A 18 20.118 2.993 0.110 1.00 0.00 H new ATOM 0 HG11 VAL A 18 21.140 0.747 0.202 1.00 0.00 H new ATOM 0 HG12 VAL A 18 20.257 1.017 -1.320 1.00 0.00 H new ATOM 0 HG13 VAL A 18 22.035 1.101 -1.295 1.00 0.00 H new ATOM 0 HG21 VAL A 18 22.198 2.635 1.394 1.00 0.00 H new ATOM 0 HG22 VAL A 18 23.152 3.094 -0.036 1.00 0.00 H new ATOM 0 HG23 VAL A 18 22.091 4.289 0.747 1.00 0.00 H new ATOM 364 N PHE A 19 21.705 5.763 -0.805 1.00 0.00 N ATOM 365 CA PHE A 19 21.578 7.178 -0.501 1.00 0.00 C ATOM 366 C PHE A 19 21.250 7.983 -1.761 1.00 0.00 C ATOM 367 O PHE A 19 20.755 9.105 -1.673 1.00 0.00 O ATOM 368 CB PHE A 19 22.929 7.641 0.048 1.00 0.00 C ATOM 369 CG PHE A 19 23.510 6.724 1.126 1.00 0.00 C ATOM 370 CD1 PHE A 19 22.896 6.621 2.335 1.00 0.00 C ATOM 371 CD2 PHE A 19 24.640 6.010 0.874 1.00 0.00 C ATOM 372 CE1 PHE A 19 23.435 5.769 3.336 1.00 0.00 C ATOM 373 CE2 PHE A 19 25.180 5.159 1.874 1.00 0.00 C ATOM 374 CZ PHE A 19 24.566 5.056 3.084 1.00 0.00 C ATOM 0 H PHE A 19 22.568 5.332 -0.473 1.00 0.00 H new ATOM 0 HA PHE A 19 20.772 7.333 0.217 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.639 7.712 -0.776 1.00 0.00 H new ATOM 0 HB3 PHE A 19 22.818 8.644 0.460 1.00 0.00 H new ATOM 0 HD1 PHE A 19 21.998 7.187 2.534 1.00 0.00 H new ATOM 0 HD2 PHE A 19 25.126 6.090 -0.087 1.00 0.00 H new ATOM 0 HE1 PHE A 19 22.947 5.687 4.296 1.00 0.00 H new ATOM 0 HE2 PHE A 19 26.078 4.593 1.674 1.00 0.00 H new ATOM 0 HZ PHE A 19 24.977 4.408 3.844 1.00 0.00 H new ATOM 384 N ASN A 20 21.539 7.376 -2.903 1.00 0.00 N ATOM 385 CA ASN A 20 21.281 8.021 -4.178 1.00 0.00 C ATOM 386 C ASN A 20 19.785 7.947 -4.491 1.00 0.00 C ATOM 387 O ASN A 20 19.143 8.971 -4.719 1.00 0.00 O ATOM 388 CB ASN A 20 22.035 7.323 -5.311 1.00 0.00 C ATOM 389 CG ASN A 20 22.359 8.303 -6.442 1.00 0.00 C ATOM 390 OD1 ASN A 20 21.959 9.455 -6.432 1.00 0.00 O ATOM 391 ND2 ASN A 20 23.103 7.783 -7.413 1.00 0.00 N ATOM 0 H ASN A 20 21.949 6.445 -2.971 1.00 0.00 H new ATOM 0 HA ASN A 20 21.616 9.056 -4.105 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.958 6.890 -4.925 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.435 6.500 -5.699 1.00 0.00 H new ATOM 0 HD21 ASN A 20 23.372 8.357 -8.212 1.00 0.00 H new ATOM 0 HD22 ASN A 20 23.404 6.810 -7.359 1.00 0.00 H new ATOM 398 N ASP A 21 19.273 6.725 -4.488 1.00 0.00 N ATOM 399 CA ASP A 21 17.865 6.504 -4.768 1.00 0.00 C ATOM 400 C ASP A 21 17.038 6.894 -3.541 1.00 0.00 C ATOM 401 O ASP A 21 15.817 7.012 -3.622 1.00 0.00 O ATOM 402 CB ASP A 21 17.589 5.030 -5.074 1.00 0.00 C ATOM 403 CG ASP A 21 17.776 4.628 -6.537 1.00 0.00 C ATOM 404 OD1 ASP A 21 18.099 3.470 -6.846 1.00 0.00 O ATOM 405 OD2 ASP A 21 17.573 5.572 -7.393 1.00 0.00 O ATOM 0 H ASP A 21 19.808 5.878 -4.296 1.00 0.00 H new ATOM 0 HA ASP A 21 17.594 7.109 -5.633 1.00 0.00 H new ATOM 0 HB2 ASP A 21 18.247 4.417 -4.458 1.00 0.00 H new ATOM 0 HB3 ASP A 21 16.566 4.798 -4.777 1.00 0.00 H new ATOM 411 N ALA A 22 17.738 7.085 -2.432 1.00 0.00 N ATOM 412 CA ALA A 22 17.084 7.461 -1.190 1.00 0.00 C ATOM 413 C ALA A 22 16.658 8.927 -1.266 1.00 0.00 C ATOM 414 O ALA A 22 15.782 9.363 -0.519 1.00 0.00 O ATOM 415 CB ALA A 22 18.024 7.187 -0.015 1.00 0.00 C ATOM 0 H ALA A 22 18.751 6.986 -2.368 1.00 0.00 H new ATOM 0 HA ALA A 22 16.185 6.865 -1.034 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.534 7.469 0.917 1.00 0.00 H new ATOM 0 HB2 ALA A 22 18.273 6.126 0.012 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.937 7.770 -0.136 1.00 0.00 H new ATOM 421 N ARG A 23 17.294 9.649 -2.177 1.00 0.00 N ATOM 422 CA ARG A 23 16.991 11.059 -2.361 1.00 0.00 C ATOM 423 C ARG A 23 15.917 11.235 -3.435 1.00 0.00 C ATOM 424 O ARG A 23 16.098 12.001 -4.380 1.00 0.00 O ATOM 425 CB ARG A 23 18.241 11.842 -2.766 1.00 0.00 C ATOM 426 CG ARG A 23 18.641 11.528 -4.209 1.00 0.00 C ATOM 427 CD ARG A 23 18.650 12.798 -5.063 1.00 0.00 C ATOM 428 NE ARG A 23 20.016 13.057 -5.570 1.00 0.00 N ATOM 429 CZ ARG A 23 20.345 14.101 -6.360 1.00 0.00 C ATOM 430 NH1 ARG A 23 19.407 14.996 -6.740 1.00 0.00 N ATOM 431 NH2 ARG A 23 21.597 14.236 -6.755 1.00 0.00 N ATOM 0 H ARG A 23 18.018 9.284 -2.796 1.00 0.00 H new ATOM 0 HA ARG A 23 16.625 11.447 -1.410 1.00 0.00 H new ATOM 0 HB2 ARG A 23 18.055 12.911 -2.661 1.00 0.00 H new ATOM 0 HB3 ARG A 23 19.063 11.594 -2.095 1.00 0.00 H new ATOM 0 HG2 ARG A 23 19.629 11.068 -4.225 1.00 0.00 H new ATOM 0 HG3 ARG A 23 17.945 10.804 -4.634 1.00 0.00 H new ATOM 0 HD2 ARG A 23 17.958 12.690 -5.898 1.00 0.00 H new ATOM 0 HD3 ARG A 23 18.306 13.646 -4.472 1.00 0.00 H new ATOM 0 HE ARG A 23 20.755 12.406 -5.306 1.00 0.00 H new ATOM 0 HH11 ARG A 23 18.442 14.886 -6.430 1.00 0.00 H new ATOM 0 HH12 ARG A 23 19.664 15.782 -7.337 1.00 0.00 H new ATOM 0 HH21 ARG A 23 22.300 13.557 -6.463 1.00 0.00 H new ATOM 0 HH22 ARG A 23 21.862 15.019 -7.352 1.00 0.00 H new ATOM 444 N ASP A 24 14.820 10.514 -3.253 1.00 0.00 N ATOM 445 CA ASP A 24 13.716 10.581 -4.195 1.00 0.00 C ATOM 446 C ASP A 24 12.397 10.648 -3.424 1.00 0.00 C ATOM 447 O ASP A 24 11.789 11.712 -3.318 1.00 0.00 O ATOM 448 CB ASP A 24 13.679 9.339 -5.088 1.00 0.00 C ATOM 449 CG ASP A 24 14.357 9.502 -6.450 1.00 0.00 C ATOM 450 OD1 ASP A 24 15.576 9.320 -6.582 1.00 0.00 O ATOM 451 OD2 ASP A 24 13.569 9.835 -7.416 1.00 0.00 O ATOM 0 H ASP A 24 14.672 9.881 -2.467 1.00 0.00 H new ATOM 0 HA ASP A 24 13.854 11.467 -4.814 1.00 0.00 H new ATOM 0 HB2 ASP A 24 14.156 8.514 -4.558 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.639 9.056 -5.248 1.00 0.00 H new ATOM 457 N ILE A 25 11.992 9.498 -2.905 1.00 0.00 N ATOM 458 CA ILE A 25 10.756 9.413 -2.146 1.00 0.00 C ATOM 459 C ILE A 25 10.935 8.419 -0.997 1.00 0.00 C ATOM 460 O ILE A 25 10.823 8.789 0.172 1.00 0.00 O ATOM 461 CB ILE A 25 9.582 9.080 -3.070 1.00 0.00 C ATOM 462 CG1 ILE A 25 9.673 9.869 -4.378 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.245 9.301 -2.359 1.00 0.00 C ATOM 464 CD1 ILE A 25 9.369 11.350 -4.148 1.00 0.00 C ATOM 0 H ILE A 25 12.498 8.617 -2.995 1.00 0.00 H new ATOM 0 HA ILE A 25 10.517 10.378 -1.699 1.00 0.00 H new ATOM 0 HB ILE A 25 9.639 8.022 -3.327 1.00 0.00 H new ATOM 0 HG12 ILE A 25 10.671 9.761 -4.803 1.00 0.00 H new ATOM 0 HG13 ILE A 25 8.971 9.459 -5.104 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.427 9.057 -3.037 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.190 8.659 -1.479 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.164 10.344 -2.053 1.00 0.00 H new ATOM 0 HD11 ILE A 25 9.441 11.887 -5.094 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.362 11.456 -3.746 1.00 0.00 H new ATOM 0 HD13 ILE A 25 10.088 11.763 -3.440 1.00 0.00 H new ATOM 476 N ILE A 26 11.210 7.178 -1.368 1.00 0.00 N ATOM 477 CA ILE A 26 11.405 6.127 -0.383 1.00 0.00 C ATOM 478 C ILE A 26 12.296 5.035 -0.977 1.00 0.00 C ATOM 479 O ILE A 26 12.189 3.869 -0.601 1.00 0.00 O ATOM 480 CB ILE A 26 10.057 5.613 0.127 1.00 0.00 C ATOM 481 CG1 ILE A 26 9.546 6.469 1.287 1.00 0.00 C ATOM 482 CG2 ILE A 26 10.142 4.132 0.501 1.00 0.00 C ATOM 483 CD1 ILE A 26 8.667 7.613 0.778 1.00 0.00 C ATOM 0 H ILE A 26 11.303 6.876 -2.338 1.00 0.00 H new ATOM 0 HA ILE A 26 11.922 6.518 0.493 1.00 0.00 H new ATOM 0 HB ILE A 26 9.330 5.700 -0.681 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.977 5.848 1.979 1.00 0.00 H new ATOM 0 HG13 ILE A 26 10.391 6.875 1.844 1.00 0.00 H new ATOM 0 HG21 ILE A 26 9.171 3.791 0.860 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.429 3.551 -0.376 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.887 3.997 1.285 1.00 0.00 H new ATOM 0 HD11 ILE A 26 8.317 8.206 1.623 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.246 8.246 0.106 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.811 7.203 0.242 1.00 0.00 H new ATOM 495 N GLN A 27 13.155 5.453 -1.896 1.00 0.00 N ATOM 496 CA GLN A 27 14.064 4.524 -2.547 1.00 0.00 C ATOM 497 C GLN A 27 13.287 3.341 -3.129 1.00 0.00 C ATOM 498 O GLN A 27 13.788 2.217 -3.156 1.00 0.00 O ATOM 499 CB GLN A 27 15.146 4.045 -1.576 1.00 0.00 C ATOM 500 CG GLN A 27 15.938 2.879 -2.171 1.00 0.00 C ATOM 501 CD GLN A 27 17.409 2.947 -1.754 1.00 0.00 C ATOM 502 OE1 GLN A 27 17.884 3.936 -1.222 1.00 0.00 O ATOM 503 NE2 GLN A 27 18.100 1.843 -2.023 1.00 0.00 N ATOM 0 H GLN A 27 13.241 6.421 -2.205 1.00 0.00 H new ATOM 0 HA GLN A 27 14.561 5.045 -3.365 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.822 4.868 -1.344 1.00 0.00 H new ATOM 0 HB3 GLN A 27 14.686 3.736 -0.637 1.00 0.00 H new ATOM 0 HG2 GLN A 27 15.506 1.935 -1.840 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.863 2.901 -3.258 1.00 0.00 H new ATOM 0 HE21 GLN A 27 17.640 1.050 -2.471 1.00 0.00 H new ATOM 0 HE22 GLN A 27 19.090 1.789 -1.782 1.00 0.00 H new ATOM 512 N ARG A 28 12.077 3.634 -3.583 1.00 0.00 N ATOM 513 CA ARG A 28 11.227 2.610 -4.164 1.00 0.00 C ATOM 514 C ARG A 28 9.990 3.246 -4.801 1.00 0.00 C ATOM 515 O ARG A 28 9.970 3.500 -6.005 1.00 0.00 O ATOM 516 CB ARG A 28 10.782 1.598 -3.105 1.00 0.00 C ATOM 517 CG ARG A 28 9.408 1.016 -3.445 1.00 0.00 C ATOM 518 CD ARG A 28 9.331 -0.464 -3.070 1.00 0.00 C ATOM 519 NE ARG A 28 7.995 -1.003 -3.408 1.00 0.00 N ATOM 520 CZ ARG A 28 7.568 -1.231 -4.668 1.00 0.00 C ATOM 521 NH1 ARG A 28 8.370 -0.968 -5.722 1.00 0.00 N ATOM 522 NH2 ARG A 28 6.353 -1.714 -4.854 1.00 0.00 N ATOM 0 H ARG A 28 11.665 4.567 -3.560 1.00 0.00 H new ATOM 0 HA ARG A 28 11.807 2.091 -4.927 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.514 0.794 -3.035 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.745 2.081 -2.128 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.633 1.570 -2.915 1.00 0.00 H new ATOM 0 HG3 ARG A 28 9.212 1.135 -4.511 1.00 0.00 H new ATOM 0 HD2 ARG A 28 10.102 -1.023 -3.600 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.523 -0.588 -2.004 1.00 0.00 H new ATOM 0 HE ARG A 28 7.357 -1.215 -2.641 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.307 -0.594 -5.569 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.039 -1.143 -6.671 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.753 -1.909 -4.052 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.014 -1.892 -5.799 1.00 0.00 H new ATOM 535 N MET A 29 8.989 3.484 -3.967 1.00 0.00 N ATOM 536 CA MET A 29 7.751 4.085 -4.435 1.00 0.00 C ATOM 537 C MET A 29 8.033 5.269 -5.361 1.00 0.00 C ATOM 538 O MET A 29 7.135 5.750 -6.051 1.00 0.00 O ATOM 539 CB MET A 29 6.929 4.560 -3.236 1.00 0.00 C ATOM 540 CG MET A 29 7.830 5.176 -2.162 1.00 0.00 C ATOM 541 SD MET A 29 6.859 6.188 -1.059 1.00 0.00 S ATOM 542 CE MET A 29 6.516 5.002 0.230 1.00 0.00 C ATOM 0 H MET A 29 9.010 3.272 -2.970 1.00 0.00 H new ATOM 0 HA MET A 29 7.193 3.334 -4.995 1.00 0.00 H new ATOM 0 HB2 MET A 29 6.193 5.294 -3.563 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.376 3.721 -2.814 1.00 0.00 H new ATOM 0 HG2 MET A 29 8.331 4.388 -1.600 1.00 0.00 H new ATOM 0 HG3 MET A 29 8.609 5.778 -2.630 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.443 4.815 0.277 1.00 0.00 H new ATOM 0 HE2 MET A 29 7.038 4.069 0.015 1.00 0.00 H new ATOM 0 HE3 MET A 29 6.858 5.396 1.187 1.00 0.00 H new ATOM 552 N HIS A 30 9.284 5.705 -5.349 1.00 0.00 N ATOM 553 CA HIS A 30 9.695 6.825 -6.179 1.00 0.00 C ATOM 554 C HIS A 30 9.653 6.412 -7.652 1.00 0.00 C ATOM 555 O HIS A 30 9.514 7.260 -8.533 1.00 0.00 O ATOM 556 CB HIS A 30 11.069 7.345 -5.748 1.00 0.00 C ATOM 557 CG HIS A 30 12.145 6.286 -5.716 1.00 0.00 C ATOM 558 ND1 HIS A 30 12.190 5.235 -6.614 1.00 0.00 N ATOM 559 CD2 HIS A 30 13.214 6.128 -4.884 1.00 0.00 C ATOM 560 CE1 HIS A 30 13.243 4.484 -6.327 1.00 0.00 C ATOM 561 NE2 HIS A 30 13.876 5.039 -5.254 1.00 0.00 N ATOM 0 H HIS A 30 10.027 5.303 -4.777 1.00 0.00 H new ATOM 0 HA HIS A 30 9.000 7.655 -6.049 1.00 0.00 H new ATOM 0 HB2 HIS A 30 11.375 8.139 -6.429 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.983 7.791 -4.757 1.00 0.00 H new ATOM 0 HD2 HIS A 30 13.477 6.779 -4.063 1.00 0.00 H new ATOM 0 HE1 HIS A 30 13.547 3.590 -6.851 1.00 0.00 H new ATOM 0 HE2 HIS A 30 14.719 4.677 -4.809 1.00 0.00 H new ATOM 569 N LEU A 31 9.776 5.112 -7.874 1.00 0.00 N ATOM 570 CA LEU A 31 9.754 4.578 -9.224 1.00 0.00 C ATOM 571 C LEU A 31 8.303 4.413 -9.679 1.00 0.00 C ATOM 572 O LEU A 31 7.392 4.980 -9.078 1.00 0.00 O ATOM 573 CB LEU A 31 10.574 3.288 -9.305 1.00 0.00 C ATOM 574 CG LEU A 31 11.870 3.366 -10.115 1.00 0.00 C ATOM 575 CD1 LEU A 31 12.555 2.001 -10.185 1.00 0.00 C ATOM 576 CD2 LEU A 31 11.611 3.949 -11.506 1.00 0.00 C ATOM 0 H LEU A 31 9.891 4.412 -7.141 1.00 0.00 H new ATOM 0 HA LEU A 31 10.229 5.274 -9.916 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.821 2.974 -8.291 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.946 2.508 -9.736 1.00 0.00 H new ATOM 0 HG LEU A 31 12.554 4.043 -9.603 1.00 0.00 H new ATOM 0 HD11 LEU A 31 13.473 2.084 -10.766 1.00 0.00 H new ATOM 0 HD12 LEU A 31 12.793 1.661 -9.177 1.00 0.00 H new ATOM 0 HD13 LEU A 31 11.888 1.283 -10.662 1.00 0.00 H new ATOM 0 HD21 LEU A 31 12.548 3.994 -12.062 1.00 0.00 H new ATOM 0 HD22 LEU A 31 10.902 3.316 -12.040 1.00 0.00 H new ATOM 0 HD23 LEU A 31 11.198 4.953 -11.409 1.00 0.00 H new ATOM 588 N ARG A 32 8.133 3.634 -10.738 1.00 0.00 N ATOM 589 CA ARG A 32 6.808 3.388 -11.280 1.00 0.00 C ATOM 590 C ARG A 32 6.897 2.477 -12.506 1.00 0.00 C ATOM 591 O ARG A 32 5.976 2.435 -13.320 1.00 0.00 O ATOM 592 CB ARG A 32 6.121 4.697 -11.675 1.00 0.00 C ATOM 593 CG ARG A 32 4.662 4.455 -12.064 1.00 0.00 C ATOM 594 CD ARG A 32 3.710 5.146 -11.084 1.00 0.00 C ATOM 595 NE ARG A 32 2.970 6.225 -11.774 1.00 0.00 N ATOM 596 CZ ARG A 32 2.085 7.045 -11.165 1.00 0.00 C ATOM 597 NH1 ARG A 32 1.825 6.913 -9.846 1.00 0.00 N ATOM 598 NH2 ARG A 32 1.480 7.975 -11.879 1.00 0.00 N ATOM 0 H ARG A 32 8.891 3.165 -11.234 1.00 0.00 H new ATOM 0 HA ARG A 32 6.218 2.902 -10.503 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.168 5.401 -10.844 1.00 0.00 H new ATOM 0 HB3 ARG A 32 6.653 5.153 -12.510 1.00 0.00 H new ATOM 0 HG2 ARG A 32 4.484 4.828 -13.073 1.00 0.00 H new ATOM 0 HG3 ARG A 32 4.459 3.384 -12.080 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.010 4.420 -10.671 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.273 5.558 -10.246 1.00 0.00 H new ATOM 0 HE ARG A 32 3.138 6.358 -12.771 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.298 6.191 -9.303 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.156 7.536 -9.393 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.683 8.066 -12.874 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.809 8.603 -11.436 1.00 0.00 H new ATOM 611 N GLN A 33 8.014 1.770 -12.599 1.00 0.00 N ATOM 612 CA GLN A 33 8.236 0.863 -13.713 1.00 0.00 C ATOM 613 C GLN A 33 7.069 -0.120 -13.837 1.00 0.00 C ATOM 614 O GLN A 33 6.929 -0.797 -14.854 1.00 0.00 O ATOM 615 CB GLN A 33 9.564 0.120 -13.559 1.00 0.00 C ATOM 616 CG GLN A 33 9.363 -1.224 -12.855 1.00 0.00 C ATOM 617 CD GLN A 33 8.505 -1.062 -11.598 1.00 0.00 C ATOM 618 OE1 GLN A 33 7.554 -1.789 -11.367 1.00 0.00 O ATOM 619 NE2 GLN A 33 8.894 -0.070 -10.802 1.00 0.00 N ATOM 0 H GLN A 33 8.775 1.807 -11.921 1.00 0.00 H new ATOM 0 HA GLN A 33 8.291 1.451 -14.629 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.010 -0.043 -14.540 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.263 0.732 -12.989 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.886 -1.928 -13.537 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.331 -1.646 -12.587 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.700 0.501 -11.056 1.00 0.00 H new ATOM 0 HE22 GLN A 33 8.386 0.120 -9.938 1.00 0.00 H new ATOM 628 N TYR A 34 6.261 -0.165 -12.787 1.00 0.00 N ATOM 629 CA TYR A 34 5.112 -1.054 -12.766 1.00 0.00 C ATOM 630 C TYR A 34 4.000 -0.533 -13.678 1.00 0.00 C ATOM 631 O TYR A 34 2.840 -0.470 -13.274 1.00 0.00 O ATOM 632 CB TYR A 34 4.609 -1.059 -11.321 1.00 0.00 C ATOM 633 CG TYR A 34 5.230 -2.154 -10.450 1.00 0.00 C ATOM 634 CD1 TYR A 34 5.189 -3.470 -10.863 1.00 0.00 C ATOM 635 CD2 TYR A 34 5.828 -1.826 -9.251 1.00 0.00 C ATOM 636 CE1 TYR A 34 5.772 -4.501 -10.044 1.00 0.00 C ATOM 637 CE2 TYR A 34 6.412 -2.857 -8.432 1.00 0.00 C ATOM 638 CZ TYR A 34 6.355 -4.142 -8.869 1.00 0.00 C ATOM 639 OH TYR A 34 6.905 -5.117 -8.095 1.00 0.00 O ATOM 0 H TYR A 34 6.380 0.399 -11.946 1.00 0.00 H new ATOM 0 HA TYR A 34 5.390 -2.048 -13.116 1.00 0.00 H new ATOM 0 HB2 TYR A 34 4.818 -0.089 -10.871 1.00 0.00 H new ATOM 0 HB3 TYR A 34 3.526 -1.182 -11.324 1.00 0.00 H new ATOM 0 HD1 TYR A 34 4.719 -3.727 -11.801 1.00 0.00 H new ATOM 0 HD2 TYR A 34 5.858 -0.796 -8.926 1.00 0.00 H new ATOM 0 HE1 TYR A 34 5.747 -5.535 -10.355 1.00 0.00 H new ATOM 0 HE2 TYR A 34 6.885 -2.614 -7.492 1.00 0.00 H new ATOM 0 HH TYR A 34 7.287 -4.716 -7.286 1.00 0.00 H new ATOM 649 N GLU A 35 4.393 -0.173 -14.891 1.00 0.00 N ATOM 650 CA GLU A 35 3.443 0.341 -15.864 1.00 0.00 C ATOM 651 C GLU A 35 2.323 -0.674 -16.097 1.00 0.00 C ATOM 652 O GLU A 35 2.105 -1.564 -15.277 1.00 0.00 O ATOM 653 CB GLU A 35 4.142 0.697 -17.177 1.00 0.00 C ATOM 654 CG GLU A 35 3.485 1.911 -17.836 1.00 0.00 C ATOM 655 CD GLU A 35 3.263 1.670 -19.330 1.00 0.00 C ATOM 656 OE1 GLU A 35 4.013 0.905 -19.953 1.00 0.00 O ATOM 657 OE2 GLU A 35 2.268 2.311 -19.844 1.00 0.00 O ATOM 0 H GLU A 35 5.356 -0.227 -15.223 1.00 0.00 H new ATOM 0 HA GLU A 35 3.002 1.255 -15.466 1.00 0.00 H new ATOM 0 HB2 GLU A 35 5.195 0.907 -16.987 1.00 0.00 H new ATOM 0 HB3 GLU A 35 4.104 -0.155 -17.856 1.00 0.00 H new ATOM 0 HG2 GLU A 35 2.531 2.120 -17.352 1.00 0.00 H new ATOM 0 HG3 GLU A 35 4.114 2.790 -17.695 1.00 0.00 H new ATOM 665 N LEU A 36 1.639 -0.504 -17.220 1.00 0.00 N ATOM 666 CA LEU A 36 0.546 -1.393 -17.571 1.00 0.00 C ATOM 667 C LEU A 36 0.933 -2.833 -17.225 1.00 0.00 C ATOM 668 O LEU A 36 0.070 -3.657 -16.927 1.00 0.00 O ATOM 669 CB LEU A 36 0.147 -1.200 -19.036 1.00 0.00 C ATOM 670 CG LEU A 36 0.861 -2.095 -20.050 1.00 0.00 C ATOM 671 CD1 LEU A 36 2.381 -1.968 -19.918 1.00 0.00 C ATOM 672 CD2 LEU A 36 0.394 -3.547 -19.926 1.00 0.00 C ATOM 0 H LEU A 36 1.821 0.236 -17.898 1.00 0.00 H new ATOM 0 HA LEU A 36 -0.342 -1.152 -16.987 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.926 -1.369 -19.125 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.329 -0.160 -19.307 1.00 0.00 H new ATOM 0 HG LEU A 36 0.595 -1.756 -21.051 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.865 -2.614 -20.650 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.676 -0.934 -20.095 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.685 -2.265 -18.914 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.918 -4.161 -20.658 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.611 -3.914 -18.923 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.679 -3.601 -20.108 1.00 0.00 H new ATOM 684 N LEU A 37 2.231 -3.092 -17.277 1.00 0.00 N ATOM 685 CA LEU A 37 2.743 -4.416 -16.973 1.00 0.00 C ATOM 686 C LEU A 37 1.948 -5.011 -15.809 1.00 0.00 C ATOM 687 O LEU A 37 1.814 -6.229 -15.701 1.00 0.00 O ATOM 688 CB LEU A 37 4.253 -4.364 -16.724 1.00 0.00 C ATOM 689 CG LEU A 37 5.129 -5.060 -17.767 1.00 0.00 C ATOM 690 CD1 LEU A 37 6.607 -4.730 -17.549 1.00 0.00 C ATOM 691 CD2 LEU A 37 4.874 -6.570 -17.777 1.00 0.00 C ATOM 0 H LEU A 37 2.944 -2.406 -17.526 1.00 0.00 H new ATOM 0 HA LEU A 37 2.607 -5.081 -17.826 1.00 0.00 H new ATOM 0 HB2 LEU A 37 4.555 -3.319 -16.664 1.00 0.00 H new ATOM 0 HB3 LEU A 37 4.456 -4.811 -15.751 1.00 0.00 H new ATOM 0 HG LEU A 37 4.856 -4.680 -18.752 1.00 0.00 H new ATOM 0 HD11 LEU A 37 7.208 -5.237 -18.304 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.755 -3.653 -17.630 1.00 0.00 H new ATOM 0 HD13 LEU A 37 6.912 -5.064 -16.557 1.00 0.00 H new ATOM 0 HD21 LEU A 37 5.509 -7.041 -18.527 1.00 0.00 H new ATOM 0 HD22 LEU A 37 5.103 -6.984 -16.795 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.828 -6.761 -18.016 1.00 0.00 H new