USER MOD reduce.3.24.130724 H: found=0, std=0, add=267, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 268 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 Set 1.1: A 44 ASN : amide:sc= -1.61 K(o=-2.9,f=-9.6) USER MOD Set 1.2: A 54 GLN : amide:sc= -1.29 K(o=-2.9,f=-8.5!) USER MOD Single : A 22 MET CE :methyl 180:sc= -4.84 (180deg=-4.84) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl -136:sc= -0.522 (180deg=-4.76!) USER MOD Single : A 31 ASN : amide:sc= -0.0977 X(o=-0.098,f=-0.55) USER MOD Single : A 32 MET CE :methyl 145:sc= -0.859 (180deg=-1.66) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 CYS SG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot -6:sc= 0.845 USER MOD Single : A 51 THR OG1 : rot 103:sc= 0.257 USER MOD ----------------------------------------------------------------- ATOM 304 N ALA A 21 -6.837 2.648 3.900 1.00 0.00 N ATOM 305 CA ALA A 21 -5.993 1.641 3.278 1.00 0.00 C ATOM 306 C ALA A 21 -6.172 0.310 4.010 1.00 0.00 C ATOM 307 O ALA A 21 -6.386 -0.725 3.381 1.00 0.00 O ATOM 308 CB ALA A 21 -4.540 2.119 3.284 1.00 0.00 C ATOM 0 HA ALA A 21 -6.281 1.487 2.238 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.907 1.364 2.818 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.462 3.053 2.727 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.215 2.281 4.312 1.00 0.00 H new ATOM 314 N MET A 22 -6.078 0.379 5.330 1.00 0.00 N ATOM 315 CA MET A 22 -6.227 -0.808 6.154 1.00 0.00 C ATOM 316 C MET A 22 -7.554 -1.512 5.867 1.00 0.00 C ATOM 317 O MET A 22 -7.596 -2.734 5.727 1.00 0.00 O ATOM 318 CB MET A 22 -6.167 -0.415 7.632 1.00 0.00 C ATOM 319 CG MET A 22 -4.840 0.271 7.963 1.00 0.00 C ATOM 320 SD MET A 22 -3.476 -0.782 7.498 1.00 0.00 S ATOM 321 CE MET A 22 -3.595 -2.025 8.774 1.00 0.00 C ATOM 0 H MET A 22 -5.900 1.239 5.849 1.00 0.00 H new ATOM 0 HA MET A 22 -5.414 -1.495 5.918 1.00 0.00 H new ATOM 0 HB2 MET A 22 -6.995 0.253 7.868 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.287 -1.303 8.253 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.772 1.223 7.436 1.00 0.00 H new ATOM 0 HG3 MET A 22 -4.792 0.493 9.029 1.00 0.00 H new ATOM 0 HE1 MET A 22 -2.810 -2.768 8.633 1.00 0.00 H new ATOM 0 HE2 MET A 22 -3.479 -1.556 9.751 1.00 0.00 H new ATOM 0 HE3 MET A 22 -4.569 -2.511 8.718 1.00 0.00 H new ATOM 331 N ASP A 23 -8.607 -0.712 5.787 1.00 0.00 N ATOM 332 CA ASP A 23 -9.933 -1.243 5.518 1.00 0.00 C ATOM 333 C ASP A 23 -9.886 -2.102 4.253 1.00 0.00 C ATOM 334 O ASP A 23 -10.359 -3.238 4.252 1.00 0.00 O ATOM 335 CB ASP A 23 -10.942 -0.116 5.288 1.00 0.00 C ATOM 336 CG ASP A 23 -12.259 -0.262 6.051 1.00 0.00 C ATOM 337 OD1 ASP A 23 -12.195 -0.717 7.214 1.00 0.00 O ATOM 338 OD2 ASP A 23 -13.302 0.084 5.455 1.00 0.00 O ATOM 0 H ASP A 23 -8.569 0.301 5.904 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.242 -1.832 6.381 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.479 0.829 5.571 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.162 -0.057 4.222 1.00 0.00 H new ATOM 343 N ASP A 24 -9.312 -1.527 3.206 1.00 0.00 N ATOM 344 CA ASP A 24 -9.198 -2.226 1.938 1.00 0.00 C ATOM 345 C ASP A 24 -8.551 -3.593 2.170 1.00 0.00 C ATOM 346 O ASP A 24 -9.112 -4.622 1.796 1.00 0.00 O ATOM 347 CB ASP A 24 -8.320 -1.447 0.957 1.00 0.00 C ATOM 348 CG ASP A 24 -8.000 -2.180 -0.348 1.00 0.00 C ATOM 349 OD1 ASP A 24 -8.967 -2.482 -1.081 1.00 0.00 O ATOM 350 OD2 ASP A 24 -6.797 -2.422 -0.582 1.00 0.00 O ATOM 0 H ASP A 24 -8.921 -0.585 3.210 1.00 0.00 H new ATOM 0 HA ASP A 24 -10.199 -2.332 1.520 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -8.817 -0.507 0.716 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.383 -1.194 1.453 1.00 0.00 H new ATOM 355 N PHE A 25 -7.378 -3.559 2.785 1.00 0.00 N ATOM 356 CA PHE A 25 -6.647 -4.783 3.071 1.00 0.00 C ATOM 357 C PHE A 25 -7.453 -5.699 3.995 1.00 0.00 C ATOM 358 O PHE A 25 -7.520 -6.907 3.773 1.00 0.00 O ATOM 359 CB PHE A 25 -5.353 -4.376 3.779 1.00 0.00 C ATOM 360 CG PHE A 25 -4.373 -3.608 2.890 1.00 0.00 C ATOM 361 CD1 PHE A 25 -3.944 -4.154 1.720 1.00 0.00 C ATOM 362 CD2 PHE A 25 -3.931 -2.379 3.268 1.00 0.00 C ATOM 363 CE1 PHE A 25 -3.034 -3.442 0.895 1.00 0.00 C ATOM 364 CE2 PHE A 25 -3.022 -1.666 2.443 1.00 0.00 C ATOM 365 CZ PHE A 25 -2.592 -2.212 1.274 1.00 0.00 C ATOM 0 H PHE A 25 -6.915 -2.704 3.093 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.452 -5.325 2.146 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -5.602 -3.761 4.644 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.860 -5.272 4.156 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.296 -5.130 1.419 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.272 -1.945 4.196 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.693 -3.876 -0.033 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.672 -0.690 2.744 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.900 -1.670 0.647 1.00 0.00 H new ATOM 375 N LYS A 26 -8.045 -5.089 5.012 1.00 0.00 N ATOM 376 CA LYS A 26 -8.843 -5.834 5.970 1.00 0.00 C ATOM 377 C LYS A 26 -9.889 -6.663 5.220 1.00 0.00 C ATOM 378 O LYS A 26 -10.108 -7.830 5.542 1.00 0.00 O ATOM 379 CB LYS A 26 -9.440 -4.893 7.017 1.00 0.00 C ATOM 380 CG LYS A 26 -8.494 -4.727 8.208 1.00 0.00 C ATOM 381 CD LYS A 26 -8.206 -6.075 8.872 1.00 0.00 C ATOM 382 CE LYS A 26 -7.973 -5.907 10.375 1.00 0.00 C ATOM 383 NZ LYS A 26 -9.225 -6.157 11.125 1.00 0.00 N ATOM 0 H LYS A 26 -7.988 -4.087 5.193 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.218 -6.534 6.524 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -9.637 -3.920 6.566 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.397 -5.285 7.360 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.560 -4.275 7.875 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.936 -4.046 8.936 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.042 -6.753 8.704 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.329 -6.531 8.413 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.198 -6.598 10.708 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.613 -4.899 10.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.049 -6.039 12.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.954 -5.481 10.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.552 -7.127 10.941 1.00 0.00 H new ATOM 397 N THR A 27 -10.506 -6.027 4.235 1.00 0.00 N ATOM 398 CA THR A 27 -11.523 -6.691 3.438 1.00 0.00 C ATOM 399 C THR A 27 -10.874 -7.643 2.431 1.00 0.00 C ATOM 400 O THR A 27 -11.401 -8.722 2.163 1.00 0.00 O ATOM 401 CB THR A 27 -12.389 -5.613 2.783 1.00 0.00 C ATOM 402 OG1 THR A 27 -13.625 -5.685 3.488 1.00 0.00 O ATOM 403 CG2 THR A 27 -12.762 -5.958 1.340 1.00 0.00 C ATOM 0 H THR A 27 -10.321 -5.059 3.971 1.00 0.00 H new ATOM 0 HA THR A 27 -12.167 -7.314 4.059 1.00 0.00 H new ATOM 0 HB THR A 27 -11.859 -4.661 2.803 1.00 0.00 H new ATOM 0 HG1 THR A 27 -14.246 -5.018 3.128 1.00 0.00 H new ATOM 0 HG21 THR A 27 -13.376 -5.160 0.922 1.00 0.00 H new ATOM 0 HG22 THR A 27 -11.855 -6.066 0.746 1.00 0.00 H new ATOM 0 HG23 THR A 27 -13.321 -6.894 1.322 1.00 0.00 H new ATOM 411 N MET A 28 -9.740 -7.210 1.901 1.00 0.00 N ATOM 412 CA MET A 28 -9.014 -8.010 0.930 1.00 0.00 C ATOM 413 C MET A 28 -8.499 -9.305 1.562 1.00 0.00 C ATOM 414 O MET A 28 -8.670 -10.386 0.999 1.00 0.00 O ATOM 415 CB MET A 28 -7.834 -7.204 0.384 1.00 0.00 C ATOM 416 CG MET A 28 -8.318 -5.950 -0.346 1.00 0.00 C ATOM 417 SD MET A 28 -7.982 -6.093 -2.093 1.00 0.00 S ATOM 418 CE MET A 28 -6.208 -6.293 -2.053 1.00 0.00 C ATOM 0 H MET A 28 -9.306 -6.315 2.126 1.00 0.00 H new ATOM 0 HA MET A 28 -9.695 -8.269 0.119 1.00 0.00 H new ATOM 0 HB2 MET A 28 -7.173 -6.920 1.203 1.00 0.00 H new ATOM 0 HB3 MET A 28 -7.250 -7.823 -0.297 1.00 0.00 H new ATOM 0 HG2 MET A 28 -9.387 -5.814 -0.183 1.00 0.00 H new ATOM 0 HG3 MET A 28 -7.819 -5.069 0.058 1.00 0.00 H new ATOM 0 HE1 MET A 28 -5.754 -5.671 -2.825 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.830 -5.992 -1.076 1.00 0.00 H new ATOM 0 HE3 MET A 28 -5.955 -7.338 -2.234 1.00 0.00 H new ATOM 428 N PHE A 29 -7.879 -9.154 2.724 1.00 0.00 N ATOM 429 CA PHE A 29 -7.339 -10.298 3.438 1.00 0.00 C ATOM 430 C PHE A 29 -7.752 -10.269 4.911 1.00 0.00 C ATOM 431 O PHE A 29 -7.164 -9.542 5.710 1.00 0.00 O ATOM 432 CB PHE A 29 -5.814 -10.203 3.346 1.00 0.00 C ATOM 433 CG PHE A 29 -5.286 -10.040 1.920 1.00 0.00 C ATOM 434 CD1 PHE A 29 -5.252 -8.808 1.344 1.00 0.00 C ATOM 435 CD2 PHE A 29 -4.850 -11.126 1.227 1.00 0.00 C ATOM 436 CE1 PHE A 29 -4.762 -8.656 0.020 1.00 0.00 C ATOM 437 CE2 PHE A 29 -4.360 -10.975 -0.097 1.00 0.00 C ATOM 438 CZ PHE A 29 -4.326 -9.743 -0.673 1.00 0.00 C ATOM 0 H PHE A 29 -7.739 -8.257 3.188 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.716 -11.222 3.001 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.476 -9.358 3.946 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.377 -11.101 3.784 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -5.598 -7.945 1.894 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -4.877 -12.104 1.684 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.735 -7.678 -0.437 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -4.014 -11.838 -0.647 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.953 -9.628 -1.680 1.00 0.00 H new ATOM 448 N PRO A 30 -8.786 -11.091 5.234 1.00 0.00 N ATOM 449 CA PRO A 30 -9.284 -11.167 6.597 1.00 0.00 C ATOM 450 C PRO A 30 -8.328 -11.963 7.487 1.00 0.00 C ATOM 451 O PRO A 30 -8.154 -11.642 8.661 1.00 0.00 O ATOM 452 CB PRO A 30 -10.658 -11.807 6.478 1.00 0.00 C ATOM 453 CG PRO A 30 -10.685 -12.487 5.120 1.00 0.00 C ATOM 454 CD PRO A 30 -9.506 -11.967 4.314 1.00 0.00 C ATOM 0 HA PRO A 30 -9.354 -10.190 7.075 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.824 -12.528 7.279 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -11.446 -11.058 6.555 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.622 -13.569 5.234 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -11.622 -12.275 4.606 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -8.873 -12.783 3.967 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -9.839 -11.424 3.430 1.00 0.00 H new ATOM 462 N ASN A 31 -7.733 -12.988 6.893 1.00 0.00 N ATOM 463 CA ASN A 31 -6.799 -13.833 7.618 1.00 0.00 C ATOM 464 C ASN A 31 -5.598 -12.995 8.061 1.00 0.00 C ATOM 465 O ASN A 31 -4.943 -13.317 9.051 1.00 0.00 O ATOM 466 CB ASN A 31 -6.282 -14.968 6.732 1.00 0.00 C ATOM 467 CG ASN A 31 -7.161 -16.213 6.869 1.00 0.00 C ATOM 468 OD1 ASN A 31 -7.561 -16.606 7.952 1.00 0.00 O ATOM 469 ND2 ASN A 31 -7.437 -16.810 5.713 1.00 0.00 N ATOM 0 H ASN A 31 -7.880 -13.252 5.919 1.00 0.00 H new ATOM 0 HA ASN A 31 -7.322 -14.255 8.476 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -6.265 -14.643 5.692 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.256 -15.211 7.007 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -8.016 -17.650 5.698 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -7.070 -16.428 4.841 1.00 0.00 H new ATOM 476 N MET A 32 -5.345 -11.936 7.306 1.00 0.00 N ATOM 477 CA MET A 32 -4.234 -11.050 7.608 1.00 0.00 C ATOM 478 C MET A 32 -4.415 -10.392 8.977 1.00 0.00 C ATOM 479 O MET A 32 -5.468 -10.522 9.598 1.00 0.00 O ATOM 480 CB MET A 32 -4.136 -9.968 6.530 1.00 0.00 C ATOM 481 CG MET A 32 -2.892 -10.171 5.662 1.00 0.00 C ATOM 482 SD MET A 32 -2.964 -11.762 4.856 1.00 0.00 S ATOM 483 CE MET A 32 -1.414 -11.730 3.970 1.00 0.00 C ATOM 0 H MET A 32 -5.891 -11.672 6.486 1.00 0.00 H new ATOM 0 HA MET A 32 -3.318 -11.640 7.627 1.00 0.00 H new ATOM 0 HB2 MET A 32 -5.028 -9.991 5.904 1.00 0.00 H new ATOM 0 HB3 MET A 32 -4.100 -8.985 6.999 1.00 0.00 H new ATOM 0 HG2 MET A 32 -2.825 -9.379 4.916 1.00 0.00 H new ATOM 0 HG3 MET A 32 -1.995 -10.106 6.277 1.00 0.00 H new ATOM 0 HE1 MET A 32 -0.992 -12.734 3.939 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.584 -11.377 2.953 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.719 -11.059 4.476 1.00 0.00 H new ATOM 493 N ASP A 33 -3.370 -9.699 9.408 1.00 0.00 N ATOM 494 CA ASP A 33 -3.401 -9.020 10.692 1.00 0.00 C ATOM 495 C ASP A 33 -3.036 -7.548 10.495 1.00 0.00 C ATOM 496 O ASP A 33 -2.084 -7.231 9.783 1.00 0.00 O ATOM 497 CB ASP A 33 -2.389 -9.632 11.663 1.00 0.00 C ATOM 498 CG ASP A 33 -2.979 -10.133 12.983 1.00 0.00 C ATOM 499 OD1 ASP A 33 -3.938 -9.486 13.457 1.00 0.00 O ATOM 500 OD2 ASP A 33 -2.458 -11.150 13.488 1.00 0.00 O ATOM 0 H ASP A 33 -2.497 -9.594 8.891 1.00 0.00 H new ATOM 0 HA ASP A 33 -4.405 -9.124 11.104 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -1.890 -10.464 11.167 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -1.624 -8.887 11.884 1.00 0.00 H new ATOM 505 N TYR A 34 -3.812 -6.687 11.137 1.00 0.00 N ATOM 506 CA TYR A 34 -3.582 -5.256 11.041 1.00 0.00 C ATOM 507 C TYR A 34 -2.095 -4.928 11.195 1.00 0.00 C ATOM 508 O TYR A 34 -1.613 -3.942 10.639 1.00 0.00 O ATOM 509 CB TYR A 34 -4.354 -4.626 12.202 1.00 0.00 C ATOM 510 CG TYR A 34 -4.626 -3.130 12.030 1.00 0.00 C ATOM 511 CD1 TYR A 34 -5.569 -2.701 11.118 1.00 0.00 C ATOM 512 CD2 TYR A 34 -3.929 -2.210 12.785 1.00 0.00 C ATOM 513 CE1 TYR A 34 -5.825 -1.293 10.955 1.00 0.00 C ATOM 514 CE2 TYR A 34 -4.185 -0.802 12.623 1.00 0.00 C ATOM 515 CZ TYR A 34 -5.121 -0.413 11.716 1.00 0.00 C ATOM 516 OH TYR A 34 -5.362 0.916 11.563 1.00 0.00 O ATOM 0 H TYR A 34 -4.601 -6.953 11.726 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.906 -4.880 10.071 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -5.305 -5.147 12.318 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -3.793 -4.779 13.124 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -6.115 -3.421 10.527 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -3.191 -2.546 13.498 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -6.560 -0.944 10.244 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -3.646 -0.072 13.208 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.787 1.425 12.172 1.00 0.00 H new ATOM 526 N ASP A 35 -1.411 -5.772 11.953 1.00 0.00 N ATOM 527 CA ASP A 35 0.010 -5.584 12.188 1.00 0.00 C ATOM 528 C ASP A 35 0.790 -6.024 10.947 1.00 0.00 C ATOM 529 O ASP A 35 1.733 -5.353 10.531 1.00 0.00 O ATOM 530 CB ASP A 35 0.490 -6.427 13.371 1.00 0.00 C ATOM 531 CG ASP A 35 0.824 -5.634 14.636 1.00 0.00 C ATOM 532 OD1 ASP A 35 0.354 -4.479 14.723 1.00 0.00 O ATOM 533 OD2 ASP A 35 1.542 -6.201 15.488 1.00 0.00 O ATOM 0 H ASP A 35 -1.815 -6.588 12.413 1.00 0.00 H new ATOM 0 HA ASP A 35 0.179 -4.529 12.405 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.280 -7.160 13.612 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.375 -6.984 13.065 1.00 0.00 H new ATOM 538 N ILE A 36 0.367 -7.150 10.390 1.00 0.00 N ATOM 539 CA ILE A 36 1.014 -7.688 9.206 1.00 0.00 C ATOM 540 C ILE A 36 0.797 -6.731 8.032 1.00 0.00 C ATOM 541 O ILE A 36 1.757 -6.272 7.415 1.00 0.00 O ATOM 542 CB ILE A 36 0.532 -9.114 8.933 1.00 0.00 C ATOM 543 CG1 ILE A 36 0.675 -9.989 10.181 1.00 0.00 C ATOM 544 CG2 ILE A 36 1.254 -9.716 7.726 1.00 0.00 C ATOM 545 CD1 ILE A 36 2.040 -9.784 10.841 1.00 0.00 C ATOM 0 H ILE A 36 -0.416 -7.704 10.737 1.00 0.00 H new ATOM 0 HA ILE A 36 2.090 -7.764 9.362 1.00 0.00 H new ATOM 0 HB ILE A 36 -0.529 -9.074 8.686 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -0.116 -9.748 10.891 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.552 -11.038 9.910 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.892 -10.730 7.554 1.00 0.00 H new ATOM 0 HG22 ILE A 36 1.058 -9.107 6.844 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.327 -9.741 7.919 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.115 -10.417 11.725 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.828 -10.049 10.136 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.150 -8.739 11.132 1.00 0.00 H new ATOM 557 N ILE A 37 -0.471 -6.458 7.760 1.00 0.00 N ATOM 558 CA ILE A 37 -0.826 -5.563 6.671 1.00 0.00 C ATOM 559 C ILE A 37 0.095 -4.343 6.698 1.00 0.00 C ATOM 560 O ILE A 37 0.737 -4.022 5.698 1.00 0.00 O ATOM 561 CB ILE A 37 -2.314 -5.212 6.731 1.00 0.00 C ATOM 562 CG1 ILE A 37 -3.177 -6.412 6.337 1.00 0.00 C ATOM 563 CG2 ILE A 37 -2.621 -3.980 5.877 1.00 0.00 C ATOM 564 CD1 ILE A 37 -4.317 -6.620 7.336 1.00 0.00 C ATOM 0 H ILE A 37 -1.265 -6.840 8.274 1.00 0.00 H new ATOM 0 HA ILE A 37 -0.676 -6.054 5.710 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.564 -4.960 7.762 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.587 -6.257 5.339 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.560 -7.309 6.292 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -3.685 -3.752 5.937 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -2.046 -3.130 6.245 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.351 -4.179 4.840 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -4.915 -7.479 7.032 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.903 -6.799 8.328 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -4.946 -5.730 7.360 1.00 0.00 H new ATOM 576 N GLU A 38 0.132 -3.694 7.853 1.00 0.00 N ATOM 577 CA GLU A 38 0.965 -2.515 8.023 1.00 0.00 C ATOM 578 C GLU A 38 2.440 -2.877 7.839 1.00 0.00 C ATOM 579 O GLU A 38 3.164 -2.195 7.115 1.00 0.00 O ATOM 580 CB GLU A 38 0.725 -1.867 9.388 1.00 0.00 C ATOM 581 CG GLU A 38 -0.652 -1.203 9.446 1.00 0.00 C ATOM 582 CD GLU A 38 -0.569 0.174 10.107 1.00 0.00 C ATOM 583 OE1 GLU A 38 0.493 0.816 9.952 1.00 0.00 O ATOM 584 OE2 GLU A 38 -1.569 0.554 10.754 1.00 0.00 O ATOM 0 H GLU A 38 -0.401 -3.962 8.680 1.00 0.00 H new ATOM 0 HA GLU A 38 0.692 -1.787 7.259 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.802 -2.621 10.171 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.499 -1.125 9.583 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -1.054 -1.103 8.438 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.342 -1.837 10.003 1.00 0.00 H new ATOM 591 N CYS A 39 2.842 -3.949 8.506 1.00 0.00 N ATOM 592 CA CYS A 39 4.218 -4.409 8.425 1.00 0.00 C ATOM 593 C CYS A 39 4.673 -4.308 6.968 1.00 0.00 C ATOM 594 O CYS A 39 5.703 -3.702 6.677 1.00 0.00 O ATOM 595 CB CYS A 39 4.373 -5.828 8.975 1.00 0.00 C ATOM 596 SG CYS A 39 5.677 -5.864 10.258 1.00 0.00 S ATOM 0 H CYS A 39 2.239 -4.512 9.105 1.00 0.00 H new ATOM 0 HA CYS A 39 4.853 -3.778 9.047 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.427 -6.169 9.397 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.627 -6.514 8.167 1.00 0.00 H new ATOM 0 HG CYS A 39 5.798 -7.073 10.720 1.00 0.00 H new ATOM 602 N VAL A 40 3.883 -4.910 6.092 1.00 0.00 N ATOM 603 CA VAL A 40 4.192 -4.896 4.672 1.00 0.00 C ATOM 604 C VAL A 40 4.195 -3.450 4.170 1.00 0.00 C ATOM 605 O VAL A 40 5.122 -3.031 3.479 1.00 0.00 O ATOM 606 CB VAL A 40 3.210 -5.790 3.913 1.00 0.00 C ATOM 607 CG1 VAL A 40 3.661 -5.996 2.466 1.00 0.00 C ATOM 608 CG2 VAL A 40 3.027 -7.132 4.626 1.00 0.00 C ATOM 0 H VAL A 40 3.029 -5.411 6.338 1.00 0.00 H new ATOM 0 HA VAL A 40 5.187 -5.305 4.494 1.00 0.00 H new ATOM 0 HB VAL A 40 2.244 -5.285 3.894 1.00 0.00 H new ATOM 0 HG11 VAL A 40 2.945 -6.635 1.949 1.00 0.00 H new ATOM 0 HG12 VAL A 40 3.717 -5.031 1.961 1.00 0.00 H new ATOM 0 HG13 VAL A 40 4.643 -6.468 2.455 1.00 0.00 H new ATOM 0 HG21 VAL A 40 2.324 -7.749 4.066 1.00 0.00 H new ATOM 0 HG22 VAL A 40 3.987 -7.644 4.690 1.00 0.00 H new ATOM 0 HG23 VAL A 40 2.639 -6.961 5.630 1.00 0.00 H new ATOM 618 N LEU A 41 3.146 -2.728 4.536 1.00 0.00 N ATOM 619 CA LEU A 41 3.016 -1.339 4.132 1.00 0.00 C ATOM 620 C LEU A 41 4.323 -0.601 4.430 1.00 0.00 C ATOM 621 O LEU A 41 4.888 0.048 3.551 1.00 0.00 O ATOM 622 CB LEU A 41 1.788 -0.703 4.785 1.00 0.00 C ATOM 623 CG LEU A 41 0.432 -1.106 4.200 1.00 0.00 C ATOM 624 CD1 LEU A 41 -0.716 -0.501 5.010 1.00 0.00 C ATOM 625 CD2 LEU A 41 0.344 -0.737 2.718 1.00 0.00 C ATOM 0 H LEU A 41 2.378 -3.079 5.108 1.00 0.00 H new ATOM 0 HA LEU A 41 2.848 -1.269 3.057 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.793 -0.955 5.845 1.00 0.00 H new ATOM 0 HB3 LEU A 41 1.884 0.380 4.715 1.00 0.00 H new ATOM 0 HG LEU A 41 0.338 -2.190 4.269 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.668 -0.803 4.573 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -0.661 -0.855 6.040 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.638 0.586 4.995 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.629 -1.034 2.326 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.468 0.340 2.603 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.130 -1.254 2.167 1.00 0.00 H new ATOM 637 N ARG A 42 4.764 -0.724 5.673 1.00 0.00 N ATOM 638 CA ARG A 42 5.994 -0.077 6.098 1.00 0.00 C ATOM 639 C ARG A 42 7.204 -0.771 5.470 1.00 0.00 C ATOM 640 O ARG A 42 8.156 -0.112 5.055 1.00 0.00 O ATOM 641 CB ARG A 42 6.132 -0.105 7.621 1.00 0.00 C ATOM 642 CG ARG A 42 4.801 0.224 8.299 1.00 0.00 C ATOM 643 CD ARG A 42 5.012 1.128 9.515 1.00 0.00 C ATOM 644 NE ARG A 42 3.711 1.441 10.146 1.00 0.00 N ATOM 645 CZ ARG A 42 3.511 2.464 10.989 1.00 0.00 C ATOM 646 NH1 ARG A 42 4.526 3.279 11.306 1.00 0.00 N ATOM 647 NH2 ARG A 42 2.296 2.672 11.514 1.00 0.00 N ATOM 0 H ARG A 42 4.292 -1.262 6.400 1.00 0.00 H new ATOM 0 HA ARG A 42 5.955 0.961 5.767 1.00 0.00 H new ATOM 0 HB2 ARG A 42 6.473 -1.090 7.941 1.00 0.00 H new ATOM 0 HB3 ARG A 42 6.891 0.612 7.934 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.138 0.716 7.587 1.00 0.00 H new ATOM 0 HG3 ARG A 42 4.309 -0.698 8.608 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.665 0.636 10.235 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.509 2.049 9.211 1.00 0.00 H new ATOM 0 HE ARG A 42 2.916 0.841 9.926 1.00 0.00 H new ATOM 0 HH11 ARG A 42 5.451 3.121 10.906 1.00 0.00 H new ATOM 0 HH12 ARG A 42 4.374 4.057 11.947 1.00 0.00 H new ATOM 0 HH21 ARG A 42 1.523 2.052 11.272 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.144 3.450 12.155 1.00 0.00 H new ATOM 661 N ALA A 43 7.127 -2.093 5.420 1.00 0.00 N ATOM 662 CA ALA A 43 8.205 -2.884 4.849 1.00 0.00 C ATOM 663 C ALA A 43 8.447 -2.441 3.405 1.00 0.00 C ATOM 664 O ALA A 43 9.578 -2.146 3.024 1.00 0.00 O ATOM 665 CB ALA A 43 7.857 -4.370 4.953 1.00 0.00 C ATOM 0 H ALA A 43 6.336 -2.636 5.765 1.00 0.00 H new ATOM 0 HA ALA A 43 9.131 -2.727 5.401 1.00 0.00 H new ATOM 0 HB1 ALA A 43 8.665 -4.964 4.525 1.00 0.00 H new ATOM 0 HB2 ALA A 43 7.724 -4.640 6.001 1.00 0.00 H new ATOM 0 HB3 ALA A 43 6.934 -4.567 4.408 1.00 0.00 H new ATOM 671 N ASN A 44 7.365 -2.410 2.640 1.00 0.00 N ATOM 672 CA ASN A 44 7.446 -2.008 1.246 1.00 0.00 C ATOM 673 C ASN A 44 7.586 -0.487 1.165 1.00 0.00 C ATOM 674 O ASN A 44 7.702 0.072 0.076 1.00 0.00 O ATOM 675 CB ASN A 44 6.181 -2.408 0.484 1.00 0.00 C ATOM 676 CG ASN A 44 6.227 -3.883 0.080 1.00 0.00 C ATOM 677 OD1 ASN A 44 6.510 -4.235 -1.054 1.00 0.00 O ATOM 678 ND2 ASN A 44 5.934 -4.724 1.068 1.00 0.00 N ATOM 0 H ASN A 44 6.428 -2.657 2.959 1.00 0.00 H new ATOM 0 HA ASN A 44 8.308 -2.505 0.801 1.00 0.00 H new ATOM 0 HB2 ASN A 44 5.305 -2.225 1.106 1.00 0.00 H new ATOM 0 HB3 ASN A 44 6.076 -1.787 -0.406 1.00 0.00 H new ATOM 0 HD21 ASN A 44 5.938 -5.730 0.899 1.00 0.00 H new ATOM 0 HD22 ASN A 44 5.706 -4.363 1.994 1.00 0.00 H new ATOM 685 N SER A 45 7.569 0.140 2.332 1.00 0.00 N ATOM 686 CA SER A 45 7.693 1.585 2.407 1.00 0.00 C ATOM 687 C SER A 45 6.464 2.249 1.781 1.00 0.00 C ATOM 688 O SER A 45 6.508 2.681 0.630 1.00 0.00 O ATOM 689 CB SER A 45 8.968 2.066 1.713 1.00 0.00 C ATOM 690 OG SER A 45 8.801 2.170 0.301 1.00 0.00 O ATOM 0 H SER A 45 7.471 -0.327 3.234 1.00 0.00 H new ATOM 0 HA SER A 45 7.756 1.868 3.458 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.256 3.037 2.116 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.782 1.375 1.932 1.00 0.00 H new ATOM 0 HG SER A 45 7.924 1.814 0.048 1.00 0.00 H new ATOM 696 N GLY A 46 5.398 2.308 2.565 1.00 0.00 N ATOM 697 CA GLY A 46 4.161 2.911 2.102 1.00 0.00 C ATOM 698 C GLY A 46 3.925 2.610 0.620 1.00 0.00 C ATOM 699 O GLY A 46 3.762 3.526 -0.185 1.00 0.00 O ATOM 0 H GLY A 46 5.366 1.948 3.519 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.325 2.533 2.691 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.198 3.989 2.256 1.00 0.00 H new ATOM 703 N ALA A 47 3.915 1.323 0.305 1.00 0.00 N ATOM 704 CA ALA A 47 3.702 0.890 -1.065 1.00 0.00 C ATOM 705 C ALA A 47 2.545 -0.111 -1.105 1.00 0.00 C ATOM 706 O ALA A 47 2.726 -1.287 -0.793 1.00 0.00 O ATOM 707 CB ALA A 47 5.000 0.303 -1.623 1.00 0.00 C ATOM 0 H ALA A 47 4.051 0.566 0.975 1.00 0.00 H new ATOM 0 HA ALA A 47 3.429 1.735 -1.696 1.00 0.00 H new ATOM 0 HB1 ALA A 47 4.840 -0.022 -2.651 1.00 0.00 H new ATOM 0 HB2 ALA A 47 5.782 1.062 -1.600 1.00 0.00 H new ATOM 0 HB3 ALA A 47 5.304 -0.550 -1.016 1.00 0.00 H new ATOM 713 N VAL A 48 1.382 0.393 -1.492 1.00 0.00 N ATOM 714 CA VAL A 48 0.196 -0.442 -1.577 1.00 0.00 C ATOM 715 C VAL A 48 0.337 -1.401 -2.761 1.00 0.00 C ATOM 716 O VAL A 48 0.328 -2.618 -2.583 1.00 0.00 O ATOM 717 CB VAL A 48 -1.055 0.434 -1.663 1.00 0.00 C ATOM 718 CG1 VAL A 48 -2.315 -0.423 -1.805 1.00 0.00 C ATOM 719 CG2 VAL A 48 -1.158 1.364 -0.453 1.00 0.00 C ATOM 0 H VAL A 48 1.236 1.369 -1.750 1.00 0.00 H new ATOM 0 HA VAL A 48 0.090 -1.049 -0.678 1.00 0.00 H new ATOM 0 HB VAL A 48 -0.969 1.054 -2.555 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.190 0.224 -1.864 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.246 -1.024 -2.712 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.407 -1.080 -0.940 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.056 1.976 -0.540 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.210 0.770 0.459 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.281 2.010 -0.415 1.00 0.00 H new ATOM 729 N ASP A 49 0.464 -0.817 -3.943 1.00 0.00 N ATOM 730 CA ASP A 49 0.606 -1.605 -5.156 1.00 0.00 C ATOM 731 C ASP A 49 1.537 -2.788 -4.884 1.00 0.00 C ATOM 732 O ASP A 49 1.298 -3.894 -5.366 1.00 0.00 O ATOM 733 CB ASP A 49 1.217 -0.772 -6.285 1.00 0.00 C ATOM 734 CG ASP A 49 0.227 0.113 -7.045 1.00 0.00 C ATOM 735 OD1 ASP A 49 -0.978 -0.218 -7.003 1.00 0.00 O ATOM 736 OD2 ASP A 49 0.697 1.100 -7.650 1.00 0.00 O ATOM 0 H ASP A 49 0.472 0.193 -4.087 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.385 -1.946 -5.455 1.00 0.00 H new ATOM 0 HB2 ASP A 49 2.000 -0.139 -5.867 1.00 0.00 H new ATOM 0 HB3 ASP A 49 1.697 -1.446 -6.994 1.00 0.00 H new ATOM 741 N ALA A 50 2.579 -2.515 -4.112 1.00 0.00 N ATOM 742 CA ALA A 50 3.547 -3.543 -3.771 1.00 0.00 C ATOM 743 C ALA A 50 3.013 -4.371 -2.599 1.00 0.00 C ATOM 744 O ALA A 50 2.822 -5.580 -2.725 1.00 0.00 O ATOM 745 CB ALA A 50 4.895 -2.892 -3.457 1.00 0.00 C ATOM 0 H ALA A 50 2.774 -1.597 -3.713 1.00 0.00 H new ATOM 0 HA ALA A 50 3.700 -4.220 -4.612 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.621 -3.664 -3.201 1.00 0.00 H new ATOM 0 HB2 ALA A 50 5.244 -2.340 -4.329 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.782 -2.208 -2.616 1.00 0.00 H new ATOM 751 N THR A 51 2.787 -3.687 -1.487 1.00 0.00 N ATOM 752 CA THR A 51 2.279 -4.343 -0.295 1.00 0.00 C ATOM 753 C THR A 51 1.197 -5.359 -0.665 1.00 0.00 C ATOM 754 O THR A 51 1.007 -6.352 0.035 1.00 0.00 O ATOM 755 CB THR A 51 1.791 -3.260 0.670 1.00 0.00 C ATOM 756 OG1 THR A 51 2.990 -2.661 1.154 1.00 0.00 O ATOM 757 CG2 THR A 51 1.135 -3.844 1.922 1.00 0.00 C ATOM 0 H THR A 51 2.947 -2.685 -1.387 1.00 0.00 H new ATOM 0 HA THR A 51 3.061 -4.915 0.204 1.00 0.00 H new ATOM 0 HB THR A 51 1.081 -2.611 0.158 1.00 0.00 H new ATOM 0 HG1 THR A 51 3.134 -1.805 0.700 1.00 0.00 H new ATOM 0 HG21 THR A 51 0.807 -3.033 2.573 1.00 0.00 H new ATOM 0 HG22 THR A 51 0.275 -4.449 1.634 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.855 -4.467 2.453 1.00 0.00 H new ATOM 765 N ILE A 52 0.516 -5.076 -1.766 1.00 0.00 N ATOM 766 CA ILE A 52 -0.542 -5.953 -2.238 1.00 0.00 C ATOM 767 C ILE A 52 0.067 -7.279 -2.696 1.00 0.00 C ATOM 768 O ILE A 52 -0.196 -8.325 -2.103 1.00 0.00 O ATOM 769 CB ILE A 52 -1.376 -5.255 -3.314 1.00 0.00 C ATOM 770 CG1 ILE A 52 -2.233 -4.142 -2.708 1.00 0.00 C ATOM 771 CG2 ILE A 52 -2.217 -6.265 -4.097 1.00 0.00 C ATOM 772 CD1 ILE A 52 -2.851 -3.268 -3.802 1.00 0.00 C ATOM 0 H ILE A 52 0.676 -4.252 -2.345 1.00 0.00 H new ATOM 0 HA ILE A 52 -1.235 -6.183 -1.429 1.00 0.00 H new ATOM 0 HB ILE A 52 -0.694 -4.786 -4.023 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -3.023 -4.578 -2.097 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -1.622 -3.526 -2.048 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -2.800 -5.743 -4.855 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.560 -6.989 -4.579 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -2.891 -6.784 -3.415 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -3.455 -2.485 -3.344 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -2.058 -2.814 -4.396 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -3.481 -3.882 -4.446 1.00 0.00 H new ATOM 784 N ASP A 53 0.870 -7.194 -3.747 1.00 0.00 N ATOM 785 CA ASP A 53 1.518 -8.375 -4.291 1.00 0.00 C ATOM 786 C ASP A 53 2.066 -9.225 -3.144 1.00 0.00 C ATOM 787 O ASP A 53 2.064 -10.453 -3.221 1.00 0.00 O ATOM 788 CB ASP A 53 2.691 -7.991 -5.196 1.00 0.00 C ATOM 789 CG ASP A 53 3.058 -9.033 -6.255 1.00 0.00 C ATOM 790 OD1 ASP A 53 3.086 -10.228 -5.890 1.00 0.00 O ATOM 791 OD2 ASP A 53 3.303 -8.610 -7.406 1.00 0.00 O ATOM 0 H ASP A 53 1.086 -6.325 -4.236 1.00 0.00 H new ATOM 0 HA ASP A 53 0.779 -8.928 -4.871 1.00 0.00 H new ATOM 0 HB2 ASP A 53 2.452 -7.053 -5.698 1.00 0.00 H new ATOM 0 HB3 ASP A 53 3.566 -7.805 -4.573 1.00 0.00 H new ATOM 796 N GLN A 54 2.520 -8.539 -2.105 1.00 0.00 N ATOM 797 CA GLN A 54 3.069 -9.217 -0.943 1.00 0.00 C ATOM 798 C GLN A 54 1.977 -10.014 -0.228 1.00 0.00 C ATOM 799 O GLN A 54 1.970 -11.243 -0.274 1.00 0.00 O ATOM 800 CB GLN A 54 3.733 -8.220 0.009 1.00 0.00 C ATOM 801 CG GLN A 54 5.251 -8.206 -0.182 1.00 0.00 C ATOM 802 CD GLN A 54 5.644 -7.346 -1.385 1.00 0.00 C ATOM 803 OE1 GLN A 54 4.819 -6.940 -2.187 1.00 0.00 O ATOM 804 NE2 GLN A 54 6.947 -7.093 -1.467 1.00 0.00 N ATOM 0 H GLN A 54 2.519 -7.521 -2.044 1.00 0.00 H new ATOM 0 HA GLN A 54 3.836 -9.913 -1.281 1.00 0.00 H new ATOM 0 HB2 GLN A 54 3.332 -7.222 -0.166 1.00 0.00 H new ATOM 0 HB3 GLN A 54 3.495 -8.482 1.040 1.00 0.00 H new ATOM 0 HG2 GLN A 54 5.731 -7.820 0.718 1.00 0.00 H new ATOM 0 HG3 GLN A 54 5.613 -9.224 -0.325 1.00 0.00 H new ATOM 0 HE21 GLN A 54 7.584 -7.464 -0.762 1.00 0.00 H new ATOM 0 HE22 GLN A 54 7.310 -6.528 -2.235 1.00 0.00 H new ATOM 813 N LEU A 55 1.079 -9.282 0.415 1.00 0.00 N ATOM 814 CA LEU A 55 -0.015 -9.906 1.139 1.00 0.00 C ATOM 815 C LEU A 55 -0.644 -10.994 0.266 1.00 0.00 C ATOM 816 O LEU A 55 -1.136 -11.998 0.778 1.00 0.00 O ATOM 817 CB LEU A 55 -1.013 -8.849 1.617 1.00 0.00 C ATOM 818 CG LEU A 55 -0.445 -7.749 2.516 1.00 0.00 C ATOM 819 CD1 LEU A 55 -1.365 -6.526 2.533 1.00 0.00 C ATOM 820 CD2 LEU A 55 -0.171 -8.279 3.925 1.00 0.00 C ATOM 0 H LEU A 55 1.087 -8.263 0.450 1.00 0.00 H new ATOM 0 HA LEU A 55 0.355 -10.394 2.041 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -1.462 -8.380 0.742 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -1.816 -9.353 2.156 1.00 0.00 H new ATOM 0 HG LEU A 55 0.511 -7.428 2.101 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -0.938 -5.759 3.179 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -1.467 -6.133 1.521 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -2.346 -6.814 2.910 1.00 0.00 H new ATOM 0 HD21 LEU A 55 0.232 -7.477 4.543 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -1.100 -8.644 4.364 1.00 0.00 H new ATOM 0 HD23 LEU A 55 0.550 -9.095 3.873 1.00 0.00 H new ATOM 832 N LEU A 56 -0.606 -10.758 -1.037 1.00 0.00 N ATOM 833 CA LEU A 56 -1.165 -11.705 -1.986 1.00 0.00 C ATOM 834 C LEU A 56 -0.486 -13.064 -1.803 1.00 0.00 C ATOM 835 O LEU A 56 -1.116 -14.021 -1.354 1.00 0.00 O ATOM 836 CB LEU A 56 -1.069 -11.156 -3.411 1.00 0.00 C ATOM 837 CG LEU A 56 -2.165 -10.173 -3.826 1.00 0.00 C ATOM 838 CD1 LEU A 56 -1.664 -9.222 -4.915 1.00 0.00 C ATOM 839 CD2 LEU A 56 -3.435 -10.913 -4.251 1.00 0.00 C ATOM 0 H LEU A 56 -0.196 -9.924 -1.458 1.00 0.00 H new ATOM 0 HA LEU A 56 -2.228 -11.851 -1.797 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.104 -10.662 -3.525 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -1.081 -11.997 -4.105 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.423 -9.564 -2.960 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -2.462 -8.534 -5.192 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -0.811 -8.656 -4.540 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.361 -9.798 -5.790 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -4.198 -10.190 -4.541 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -3.211 -11.563 -5.097 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.802 -11.513 -3.419 1.00 0.00 H new