USER MOD reduce.3.24.130724 H: found=0, std=0, add=267, rem=0, adj=8 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 Single : A 22 MET CE :methyl 178:sc= -3.32! (180deg=-3.34!) 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 -137:sc= -0.187 (180deg=-3.62!) USER MOD Single : A 31 ASN : amide:sc= -0.0127 X(o=-0.013,f=-0.046) USER MOD Single : A 32 MET CE :methyl 167:sc= -0.208 (180deg=-0.4) USER MOD Single : A 34 TYR OH : rot -79:sc= 0.183 USER MOD Single : A 39 CYS SG : rot 79:sc= -0.118 USER MOD Single : A 44 ASN : amide:sc= -1.66 K(o=-1.7,f=-0.83) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 79:sc= -0.0297 USER MOD Single : A 54 GLN : amide:sc= -0.603 K(o=-0.6,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 304 N ALA A 21 -6.755 2.871 2.958 1.00 0.00 N ATOM 305 CA ALA A 21 -5.939 1.794 2.421 1.00 0.00 C ATOM 306 C ALA A 21 -6.067 0.565 3.324 1.00 0.00 C ATOM 307 O ALA A 21 -6.466 -0.505 2.868 1.00 0.00 O ATOM 308 CB ALA A 21 -4.491 2.269 2.286 1.00 0.00 C ATOM 0 HA ALA A 21 -6.283 1.511 1.426 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.879 1.462 1.883 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.450 3.125 1.613 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.110 2.559 3.265 1.00 0.00 H new ATOM 314 N MET A 22 -5.722 0.760 4.588 1.00 0.00 N ATOM 315 CA MET A 22 -5.793 -0.319 5.558 1.00 0.00 C ATOM 316 C MET A 22 -7.172 -0.981 5.541 1.00 0.00 C ATOM 317 O MET A 22 -7.304 -2.158 5.874 1.00 0.00 O ATOM 318 CB MET A 22 -5.508 0.232 6.957 1.00 0.00 C ATOM 319 CG MET A 22 -4.025 0.095 7.308 1.00 0.00 C ATOM 320 SD MET A 22 -3.846 -0.640 8.925 1.00 0.00 S ATOM 321 CE MET A 22 -3.717 -2.361 8.470 1.00 0.00 C ATOM 0 H MET A 22 -5.392 1.650 4.963 1.00 0.00 H new ATOM 0 HA MET A 22 -5.047 -1.069 5.295 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.802 1.281 7.006 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.110 -0.302 7.692 1.00 0.00 H new ATOM 0 HG2 MET A 22 -3.522 -0.520 6.562 1.00 0.00 H new ATOM 0 HG3 MET A 22 -3.546 1.074 7.289 1.00 0.00 H new ATOM 0 HE1 MET A 22 -3.564 -2.964 9.365 1.00 0.00 H new ATOM 0 HE2 MET A 22 -4.635 -2.676 7.974 1.00 0.00 H new ATOM 0 HE3 MET A 22 -2.874 -2.496 7.793 1.00 0.00 H new ATOM 331 N ASP A 23 -8.166 -0.196 5.151 1.00 0.00 N ATOM 332 CA ASP A 23 -9.530 -0.692 5.086 1.00 0.00 C ATOM 333 C ASP A 23 -9.659 -1.668 3.915 1.00 0.00 C ATOM 334 O ASP A 23 -10.388 -2.654 4.001 1.00 0.00 O ATOM 335 CB ASP A 23 -10.521 0.451 4.860 1.00 0.00 C ATOM 336 CG ASP A 23 -11.819 0.350 5.664 1.00 0.00 C ATOM 337 OD1 ASP A 23 -11.861 -0.511 6.569 1.00 0.00 O ATOM 338 OD2 ASP A 23 -12.740 1.137 5.355 1.00 0.00 O ATOM 0 H ASP A 23 -8.054 0.780 4.877 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.755 -1.183 6.033 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.030 1.392 5.108 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.770 0.491 3.800 1.00 0.00 H new ATOM 343 N ASP A 24 -8.938 -1.359 2.847 1.00 0.00 N ATOM 344 CA ASP A 24 -8.963 -2.196 1.659 1.00 0.00 C ATOM 345 C ASP A 24 -8.340 -3.555 1.986 1.00 0.00 C ATOM 346 O ASP A 24 -8.935 -4.596 1.714 1.00 0.00 O ATOM 347 CB ASP A 24 -8.154 -1.566 0.524 1.00 0.00 C ATOM 348 CG ASP A 24 -8.285 -2.266 -0.830 1.00 0.00 C ATOM 349 OD1 ASP A 24 -9.443 -2.435 -1.271 1.00 0.00 O ATOM 350 OD2 ASP A 24 -7.226 -2.616 -1.393 1.00 0.00 O ATOM 0 H ASP A 24 -8.333 -0.541 2.779 1.00 0.00 H new ATOM 0 HA ASP A 24 -10.001 -2.305 1.344 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -8.464 -0.527 0.410 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.102 -1.555 0.810 1.00 0.00 H new ATOM 355 N PHE A 25 -7.149 -3.500 2.565 1.00 0.00 N ATOM 356 CA PHE A 25 -6.439 -4.714 2.931 1.00 0.00 C ATOM 357 C PHE A 25 -7.295 -5.596 3.842 1.00 0.00 C ATOM 358 O PHE A 25 -7.412 -6.799 3.616 1.00 0.00 O ATOM 359 CB PHE A 25 -5.182 -4.285 3.691 1.00 0.00 C ATOM 360 CG PHE A 25 -4.070 -3.736 2.795 1.00 0.00 C ATOM 361 CD1 PHE A 25 -3.648 -4.454 1.719 1.00 0.00 C ATOM 362 CD2 PHE A 25 -3.504 -2.532 3.073 1.00 0.00 C ATOM 363 CE1 PHE A 25 -2.616 -3.945 0.887 1.00 0.00 C ATOM 364 CE2 PHE A 25 -2.472 -2.023 2.241 1.00 0.00 C ATOM 365 CZ PHE A 25 -2.049 -2.740 1.166 1.00 0.00 C ATOM 0 H PHE A 25 -6.658 -2.634 2.789 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.198 -5.288 2.036 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -5.454 -3.524 4.422 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.797 -5.139 4.248 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.098 -5.411 1.498 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -3.839 -1.962 3.927 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.281 -4.514 0.033 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.023 -1.066 2.462 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.263 -2.353 0.534 1.00 0.00 H new ATOM 375 N LYS A 26 -7.872 -4.963 4.853 1.00 0.00 N ATOM 376 CA LYS A 26 -8.714 -5.675 5.800 1.00 0.00 C ATOM 377 C LYS A 26 -9.727 -6.528 5.033 1.00 0.00 C ATOM 378 O LYS A 26 -9.859 -7.723 5.292 1.00 0.00 O ATOM 379 CB LYS A 26 -9.355 -4.699 6.788 1.00 0.00 C ATOM 380 CG LYS A 26 -8.484 -4.529 8.034 1.00 0.00 C ATOM 381 CD LYS A 26 -8.275 -5.868 8.744 1.00 0.00 C ATOM 382 CE LYS A 26 -8.145 -5.673 10.256 1.00 0.00 C ATOM 383 NZ LYS A 26 -9.056 -6.590 10.976 1.00 0.00 N ATOM 0 H LYS A 26 -7.773 -3.965 5.037 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.115 -6.356 6.405 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -9.500 -3.732 6.307 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.341 -5.063 7.076 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.519 -4.108 7.753 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.954 -3.821 8.717 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.113 -6.532 8.530 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.378 -6.352 8.358 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.116 -5.856 10.565 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.377 -4.641 10.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.956 -6.445 12.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.038 -6.396 10.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.816 -7.574 10.740 1.00 0.00 H new ATOM 397 N THR A 27 -10.416 -5.880 4.105 1.00 0.00 N ATOM 398 CA THR A 27 -11.413 -6.564 3.299 1.00 0.00 C ATOM 399 C THR A 27 -10.743 -7.575 2.366 1.00 0.00 C ATOM 400 O THR A 27 -11.282 -8.653 2.124 1.00 0.00 O ATOM 401 CB THR A 27 -12.231 -5.504 2.559 1.00 0.00 C ATOM 402 OG1 THR A 27 -13.492 -5.513 3.223 1.00 0.00 O ATOM 403 CG2 THR A 27 -12.563 -5.916 1.124 1.00 0.00 C ATOM 0 H THR A 27 -10.303 -4.889 3.893 1.00 0.00 H new ATOM 0 HA THR A 27 -12.094 -7.145 3.921 1.00 0.00 H new ATOM 0 HB THR A 27 -11.680 -4.563 2.548 1.00 0.00 H new ATOM 0 HG1 THR A 27 -14.085 -4.852 2.808 1.00 0.00 H new ATOM 0 HG21 THR A 27 -13.144 -5.128 0.645 1.00 0.00 H new ATOM 0 HG22 THR A 27 -11.639 -6.075 0.568 1.00 0.00 H new ATOM 0 HG23 THR A 27 -13.143 -6.839 1.135 1.00 0.00 H new ATOM 411 N MET A 28 -9.577 -7.190 1.869 1.00 0.00 N ATOM 412 CA MET A 28 -8.827 -8.049 0.968 1.00 0.00 C ATOM 413 C MET A 28 -8.382 -9.330 1.676 1.00 0.00 C ATOM 414 O MET A 28 -8.563 -10.428 1.152 1.00 0.00 O ATOM 415 CB MET A 28 -7.599 -7.298 0.450 1.00 0.00 C ATOM 416 CG MET A 28 -8.010 -6.106 -0.416 1.00 0.00 C ATOM 417 SD MET A 28 -7.689 -6.462 -2.136 1.00 0.00 S ATOM 418 CE MET A 28 -5.912 -6.626 -2.093 1.00 0.00 C ATOM 0 H MET A 28 -9.133 -6.295 2.073 1.00 0.00 H new ATOM 0 HA MET A 28 -9.474 -8.323 0.135 1.00 0.00 H new ATOM 0 HB2 MET A 28 -6.999 -6.951 1.291 1.00 0.00 H new ATOM 0 HB3 MET A 28 -6.972 -7.975 -0.131 1.00 0.00 H new ATOM 0 HG2 MET A 28 -9.069 -5.889 -0.272 1.00 0.00 H new ATOM 0 HG3 MET A 28 -7.458 -5.217 -0.111 1.00 0.00 H new ATOM 0 HE1 MET A 28 -5.478 -6.114 -2.952 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.528 -6.183 -1.174 1.00 0.00 H new ATOM 0 HE3 MET A 28 -5.643 -7.682 -2.126 1.00 0.00 H new ATOM 428 N PHE A 29 -7.808 -9.148 2.856 1.00 0.00 N ATOM 429 CA PHE A 29 -7.336 -10.275 3.641 1.00 0.00 C ATOM 430 C PHE A 29 -7.838 -10.187 5.084 1.00 0.00 C ATOM 431 O PHE A 29 -7.287 -9.441 5.892 1.00 0.00 O ATOM 432 CB PHE A 29 -5.807 -10.211 3.641 1.00 0.00 C ATOM 433 CG PHE A 29 -5.188 -10.133 2.244 1.00 0.00 C ATOM 434 CD1 PHE A 29 -5.126 -8.940 1.593 1.00 0.00 C ATOM 435 CD2 PHE A 29 -4.701 -11.257 1.652 1.00 0.00 C ATOM 436 CE1 PHE A 29 -4.552 -8.868 0.297 1.00 0.00 C ATOM 437 CE2 PHE A 29 -4.126 -11.184 0.356 1.00 0.00 C ATOM 438 CZ PHE A 29 -4.064 -9.991 -0.295 1.00 0.00 C ATOM 0 H PHE A 29 -7.659 -8.236 3.288 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.705 -11.207 3.213 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.490 -9.342 4.217 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.417 -11.091 4.152 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -5.514 -8.048 2.062 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -4.752 -12.205 2.168 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.503 -7.921 -0.219 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.738 -12.076 -0.113 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.628 -9.936 -1.281 1.00 0.00 H new ATOM 448 N PRO A 30 -8.905 -10.981 5.371 1.00 0.00 N ATOM 449 CA PRO A 30 -9.487 -11.000 6.702 1.00 0.00 C ATOM 450 C PRO A 30 -8.601 -11.779 7.677 1.00 0.00 C ATOM 451 O PRO A 30 -8.496 -11.420 8.848 1.00 0.00 O ATOM 452 CB PRO A 30 -10.862 -11.622 6.521 1.00 0.00 C ATOM 453 CG PRO A 30 -10.818 -12.350 5.188 1.00 0.00 C ATOM 454 CD PRO A 30 -9.582 -11.877 4.439 1.00 0.00 C ATOM 0 HA PRO A 30 -9.569 -10.005 7.140 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.089 -12.311 7.335 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -11.640 -10.858 6.523 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.781 -13.428 5.343 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -11.718 -12.142 4.609 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -8.943 -12.715 4.160 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -9.851 -11.361 3.517 1.00 0.00 H new ATOM 462 N ASN A 31 -7.987 -12.831 7.156 1.00 0.00 N ATOM 463 CA ASN A 31 -7.114 -13.664 7.966 1.00 0.00 C ATOM 464 C ASN A 31 -5.874 -12.861 8.363 1.00 0.00 C ATOM 465 O ASN A 31 -5.303 -13.081 9.430 1.00 0.00 O ATOM 466 CB ASN A 31 -6.650 -14.896 7.186 1.00 0.00 C ATOM 467 CG ASN A 31 -7.731 -15.979 7.177 1.00 0.00 C ATOM 468 OD1 ASN A 31 -8.834 -15.788 6.692 1.00 0.00 O ATOM 469 ND2 ASN A 31 -7.354 -17.124 7.740 1.00 0.00 N ATOM 0 H ASN A 31 -8.077 -13.126 6.184 1.00 0.00 H new ATOM 0 HA ASN A 31 -7.673 -13.983 8.846 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -6.406 -14.612 6.162 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.738 -15.291 7.633 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -8.004 -17.909 7.784 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.415 -17.217 8.127 1.00 0.00 H new ATOM 476 N MET A 32 -5.494 -11.946 7.483 1.00 0.00 N ATOM 477 CA MET A 32 -4.332 -11.109 7.728 1.00 0.00 C ATOM 478 C MET A 32 -4.468 -10.357 9.053 1.00 0.00 C ATOM 479 O MET A 32 -5.580 -10.111 9.521 1.00 0.00 O ATOM 480 CB MET A 32 -4.175 -10.105 6.585 1.00 0.00 C ATOM 481 CG MET A 32 -3.287 -10.673 5.475 1.00 0.00 C ATOM 482 SD MET A 32 -1.651 -10.998 6.109 1.00 0.00 S ATOM 483 CE MET A 32 -1.045 -12.107 4.848 1.00 0.00 C ATOM 0 H MET A 32 -5.970 -11.766 6.599 1.00 0.00 H new ATOM 0 HA MET A 32 -3.452 -11.750 7.784 1.00 0.00 H new ATOM 0 HB2 MET A 32 -5.155 -9.854 6.179 1.00 0.00 H new ATOM 0 HB3 MET A 32 -3.741 -9.180 6.965 1.00 0.00 H new ATOM 0 HG2 MET A 32 -3.723 -11.592 5.083 1.00 0.00 H new ATOM 0 HG3 MET A 32 -3.231 -9.968 4.646 1.00 0.00 H new ATOM 0 HE1 MET A 32 0.033 -12.228 4.958 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.532 -13.077 4.952 1.00 0.00 H new ATOM 0 HE3 MET A 32 -1.265 -11.694 3.864 1.00 0.00 H new ATOM 493 N ASP A 33 -3.323 -10.011 9.622 1.00 0.00 N ATOM 494 CA ASP A 33 -3.300 -9.291 10.884 1.00 0.00 C ATOM 495 C ASP A 33 -2.979 -7.819 10.621 1.00 0.00 C ATOM 496 O ASP A 33 -2.042 -7.505 9.888 1.00 0.00 O ATOM 497 CB ASP A 33 -2.225 -9.850 11.817 1.00 0.00 C ATOM 498 CG ASP A 33 -2.752 -10.471 13.113 1.00 0.00 C ATOM 499 OD1 ASP A 33 -3.526 -9.773 13.803 1.00 0.00 O ATOM 500 OD2 ASP A 33 -2.368 -11.629 13.384 1.00 0.00 O ATOM 0 H ASP A 33 -2.403 -10.216 9.232 1.00 0.00 H new ATOM 0 HA ASP A 33 -4.278 -9.402 11.353 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -1.653 -10.604 11.277 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -1.533 -9.047 12.072 1.00 0.00 H new ATOM 505 N TYR A 34 -3.775 -6.954 11.232 1.00 0.00 N ATOM 506 CA TYR A 34 -3.588 -5.522 11.073 1.00 0.00 C ATOM 507 C TYR A 34 -2.110 -5.146 11.198 1.00 0.00 C ATOM 508 O TYR A 34 -1.659 -4.176 10.590 1.00 0.00 O ATOM 509 CB TYR A 34 -4.367 -4.865 12.214 1.00 0.00 C ATOM 510 CG TYR A 34 -4.728 -3.400 11.959 1.00 0.00 C ATOM 511 CD1 TYR A 34 -5.732 -3.082 11.068 1.00 0.00 C ATOM 512 CD2 TYR A 34 -4.048 -2.398 12.620 1.00 0.00 C ATOM 513 CE1 TYR A 34 -6.071 -1.703 10.828 1.00 0.00 C ATOM 514 CE2 TYR A 34 -4.387 -1.019 12.380 1.00 0.00 C ATOM 515 CZ TYR A 34 -5.382 -0.740 11.496 1.00 0.00 C ATOM 516 OH TYR A 34 -5.702 0.563 11.269 1.00 0.00 O ATOM 0 H TYR A 34 -4.552 -7.218 11.839 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.932 -5.197 10.091 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -5.283 -5.429 12.387 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -3.776 -4.929 13.128 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -6.264 -3.867 10.551 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -3.262 -2.648 13.317 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -6.855 -1.440 10.133 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -3.863 -0.225 12.890 1.00 0.00 H new ATOM 0 HH TYR A 34 -5.292 0.859 10.429 1.00 0.00 H new ATOM 526 N ASP A 35 -1.397 -5.933 11.990 1.00 0.00 N ATOM 527 CA ASP A 35 0.021 -5.694 12.202 1.00 0.00 C ATOM 528 C ASP A 35 0.797 -6.112 10.952 1.00 0.00 C ATOM 529 O ASP A 35 1.723 -5.421 10.531 1.00 0.00 O ATOM 530 CB ASP A 35 0.547 -6.514 13.381 1.00 0.00 C ATOM 531 CG ASP A 35 1.176 -5.694 14.510 1.00 0.00 C ATOM 532 OD1 ASP A 35 1.106 -4.450 14.414 1.00 0.00 O ATOM 533 OD2 ASP A 35 1.712 -6.331 15.443 1.00 0.00 O ATOM 0 H ASP A 35 -1.774 -6.736 12.493 1.00 0.00 H new ATOM 0 HA ASP A 35 0.156 -4.633 12.411 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.275 -7.100 13.792 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.288 -7.222 13.010 1.00 0.00 H new ATOM 538 N ILE A 36 0.390 -7.242 10.392 1.00 0.00 N ATOM 539 CA ILE A 36 1.036 -7.761 9.198 1.00 0.00 C ATOM 540 C ILE A 36 0.749 -6.826 8.022 1.00 0.00 C ATOM 541 O ILE A 36 1.672 -6.366 7.351 1.00 0.00 O ATOM 542 CB ILE A 36 0.615 -9.211 8.949 1.00 0.00 C ATOM 543 CG1 ILE A 36 0.933 -10.090 10.160 1.00 0.00 C ATOM 544 CG2 ILE A 36 1.248 -9.752 7.665 1.00 0.00 C ATOM 545 CD1 ILE A 36 2.268 -9.692 10.792 1.00 0.00 C ATOM 0 H ILE A 36 -0.379 -7.813 10.743 1.00 0.00 H new ATOM 0 HA ILE A 36 2.118 -7.786 9.329 1.00 0.00 H new ATOM 0 HB ILE A 36 -0.466 -9.234 8.810 1.00 0.00 H new ATOM 0 HG12 ILE A 36 0.136 -10.000 10.898 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.969 -11.136 9.855 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.933 -10.784 7.511 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.929 -9.145 6.818 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.334 -9.713 7.750 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.469 -10.333 11.651 1.00 0.00 H new ATOM 0 HD12 ILE A 36 3.066 -9.806 10.059 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.221 -8.653 11.118 1.00 0.00 H new ATOM 557 N ILE A 37 -0.533 -6.573 7.807 1.00 0.00 N ATOM 558 CA ILE A 37 -0.953 -5.701 6.723 1.00 0.00 C ATOM 559 C ILE A 37 -0.083 -4.442 6.721 1.00 0.00 C ATOM 560 O ILE A 37 0.468 -4.066 5.687 1.00 0.00 O ATOM 561 CB ILE A 37 -2.452 -5.412 6.818 1.00 0.00 C ATOM 562 CG1 ILE A 37 -3.273 -6.669 6.523 1.00 0.00 C ATOM 563 CG2 ILE A 37 -2.844 -4.246 5.909 1.00 0.00 C ATOM 564 CD1 ILE A 37 -4.462 -6.785 7.479 1.00 0.00 C ATOM 0 H ILE A 37 -1.296 -6.957 8.365 1.00 0.00 H new ATOM 0 HA ILE A 37 -0.807 -6.192 5.761 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.678 -5.113 7.842 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.631 -6.641 5.494 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.640 -7.551 6.616 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -3.915 -4.061 5.995 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -2.296 -3.352 6.207 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.601 -4.493 4.876 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -5.028 -7.687 7.247 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -4.100 -6.838 8.506 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -5.106 -5.913 7.366 1.00 0.00 H new ATOM 576 N GLU A 38 0.014 -3.826 7.890 1.00 0.00 N ATOM 577 CA GLU A 38 0.807 -2.618 8.036 1.00 0.00 C ATOM 578 C GLU A 38 2.293 -2.934 7.854 1.00 0.00 C ATOM 579 O GLU A 38 2.991 -2.245 7.111 1.00 0.00 O ATOM 580 CB GLU A 38 0.550 -1.953 9.389 1.00 0.00 C ATOM 581 CG GLU A 38 -0.850 -1.337 9.440 1.00 0.00 C ATOM 582 CD GLU A 38 -0.829 0.014 10.158 1.00 0.00 C ATOM 583 OE1 GLU A 38 0.011 0.157 11.073 1.00 0.00 O ATOM 584 OE2 GLU A 38 -1.652 0.873 9.776 1.00 0.00 O ATOM 0 H GLU A 38 -0.444 -4.141 8.745 1.00 0.00 H new ATOM 0 HA GLU A 38 0.507 -1.914 7.260 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.657 -2.689 10.186 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.298 -1.180 9.566 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -1.232 -1.209 8.427 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.531 -2.015 9.954 1.00 0.00 H new ATOM 591 N CYS A 39 2.733 -3.975 8.545 1.00 0.00 N ATOM 592 CA CYS A 39 4.124 -4.390 8.469 1.00 0.00 C ATOM 593 C CYS A 39 4.562 -4.334 7.004 1.00 0.00 C ATOM 594 O CYS A 39 5.644 -3.836 6.695 1.00 0.00 O ATOM 595 CB CYS A 39 4.333 -5.780 9.074 1.00 0.00 C ATOM 596 SG CYS A 39 4.553 -5.646 10.886 1.00 0.00 S ATOM 0 H CYS A 39 2.151 -4.544 9.160 1.00 0.00 H new ATOM 0 HA CYS A 39 4.742 -3.712 9.058 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.477 -6.416 8.849 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.208 -6.253 8.627 1.00 0.00 H new ATOM 0 HG CYS A 39 3.394 -5.491 11.454 1.00 0.00 H new ATOM 602 N VAL A 40 3.700 -4.851 6.141 1.00 0.00 N ATOM 603 CA VAL A 40 3.986 -4.866 4.716 1.00 0.00 C ATOM 604 C VAL A 40 4.088 -3.427 4.206 1.00 0.00 C ATOM 605 O VAL A 40 5.056 -3.069 3.537 1.00 0.00 O ATOM 606 CB VAL A 40 2.926 -5.687 3.979 1.00 0.00 C ATOM 607 CG1 VAL A 40 3.345 -5.949 2.531 1.00 0.00 C ATOM 608 CG2 VAL A 40 2.642 -6.999 4.713 1.00 0.00 C ATOM 0 H VAL A 40 2.804 -5.263 6.401 1.00 0.00 H new ATOM 0 HA VAL A 40 4.944 -5.348 4.523 1.00 0.00 H new ATOM 0 HB VAL A 40 2.004 -5.106 3.961 1.00 0.00 H new ATOM 0 HG11 VAL A 40 2.574 -6.534 2.029 1.00 0.00 H new ATOM 0 HG12 VAL A 40 3.474 -4.999 2.012 1.00 0.00 H new ATOM 0 HG13 VAL A 40 4.285 -6.500 2.518 1.00 0.00 H new ATOM 0 HG21 VAL A 40 1.885 -7.564 4.169 1.00 0.00 H new ATOM 0 HG22 VAL A 40 3.558 -7.586 4.776 1.00 0.00 H new ATOM 0 HG23 VAL A 40 2.280 -6.783 5.718 1.00 0.00 H new ATOM 618 N LEU A 41 3.076 -2.640 4.542 1.00 0.00 N ATOM 619 CA LEU A 41 3.039 -1.249 4.126 1.00 0.00 C ATOM 620 C LEU A 41 4.417 -0.619 4.345 1.00 0.00 C ATOM 621 O LEU A 41 4.977 -0.011 3.435 1.00 0.00 O ATOM 622 CB LEU A 41 1.904 -0.507 4.835 1.00 0.00 C ATOM 623 CG LEU A 41 0.493 -0.789 4.317 1.00 0.00 C ATOM 624 CD1 LEU A 41 -0.553 -0.022 5.130 1.00 0.00 C ATOM 625 CD2 LEU A 41 0.388 -0.489 2.820 1.00 0.00 C ATOM 0 H LEU A 41 2.275 -2.940 5.098 1.00 0.00 H new ATOM 0 HA LEU A 41 2.820 -1.176 3.061 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.938 -0.759 5.895 1.00 0.00 H new ATOM 0 HB3 LEU A 41 2.091 0.564 4.756 1.00 0.00 H new ATOM 0 HG LEU A 41 0.287 -1.851 4.448 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.548 -0.240 4.741 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -0.497 -0.327 6.175 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.360 1.048 5.054 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.625 -0.698 2.477 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.622 0.561 2.642 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.092 -1.116 2.273 1.00 0.00 H new ATOM 637 N ARG A 42 4.922 -0.787 5.559 1.00 0.00 N ATOM 638 CA ARG A 42 6.223 -0.243 5.909 1.00 0.00 C ATOM 639 C ARG A 42 7.336 -1.074 5.267 1.00 0.00 C ATOM 640 O ARG A 42 8.243 -0.526 4.643 1.00 0.00 O ATOM 641 CB ARG A 42 6.421 -0.223 7.426 1.00 0.00 C ATOM 642 CG ARG A 42 5.196 0.362 8.131 1.00 0.00 C ATOM 643 CD ARG A 42 5.612 1.311 9.256 1.00 0.00 C ATOM 644 NE ARG A 42 4.421 1.744 10.020 1.00 0.00 N ATOM 645 CZ ARG A 42 4.423 2.744 10.912 1.00 0.00 C ATOM 646 NH1 ARG A 42 5.553 3.420 11.158 1.00 0.00 N ATOM 647 NH2 ARG A 42 3.294 3.068 11.558 1.00 0.00 N ATOM 0 H ARG A 42 4.454 -1.292 6.312 1.00 0.00 H new ATOM 0 HA ARG A 42 6.267 0.780 5.535 1.00 0.00 H new ATOM 0 HB2 ARG A 42 6.603 -1.236 7.786 1.00 0.00 H new ATOM 0 HB3 ARG A 42 7.304 0.367 7.673 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.578 0.896 7.410 1.00 0.00 H new ATOM 0 HG3 ARG A 42 4.586 -0.445 8.538 1.00 0.00 H new ATOM 0 HD2 ARG A 42 6.319 0.813 9.920 1.00 0.00 H new ATOM 0 HD3 ARG A 42 6.123 2.179 8.840 1.00 0.00 H new ATOM 0 HE ARG A 42 3.543 1.250 9.857 1.00 0.00 H new ATOM 0 HH11 ARG A 42 6.412 3.174 10.666 1.00 0.00 H new ATOM 0 HH12 ARG A 42 5.554 4.181 11.837 1.00 0.00 H new ATOM 0 HH21 ARG A 42 2.434 2.553 11.371 1.00 0.00 H new ATOM 0 HH22 ARG A 42 3.295 3.829 12.237 1.00 0.00 H new ATOM 661 N ALA A 43 7.231 -2.383 5.443 1.00 0.00 N ATOM 662 CA ALA A 43 8.217 -3.295 4.889 1.00 0.00 C ATOM 663 C ALA A 43 8.464 -2.941 3.421 1.00 0.00 C ATOM 664 O ALA A 43 9.569 -3.124 2.912 1.00 0.00 O ATOM 665 CB ALA A 43 7.738 -4.737 5.069 1.00 0.00 C ATOM 0 H ALA A 43 6.477 -2.834 5.962 1.00 0.00 H new ATOM 0 HA ALA A 43 9.167 -3.200 5.416 1.00 0.00 H new ATOM 0 HB1 ALA A 43 8.478 -5.421 4.653 1.00 0.00 H new ATOM 0 HB2 ALA A 43 7.606 -4.947 6.130 1.00 0.00 H new ATOM 0 HB3 ALA A 43 6.788 -4.872 4.552 1.00 0.00 H new ATOM 671 N ASN A 44 7.417 -2.441 2.782 1.00 0.00 N ATOM 672 CA ASN A 44 7.507 -2.060 1.383 1.00 0.00 C ATOM 673 C ASN A 44 7.815 -0.564 1.284 1.00 0.00 C ATOM 674 O ASN A 44 8.391 -0.109 0.298 1.00 0.00 O ATOM 675 CB ASN A 44 6.186 -2.319 0.656 1.00 0.00 C ATOM 676 CG ASN A 44 5.984 -3.814 0.403 1.00 0.00 C ATOM 677 OD1 ASN A 44 6.026 -4.292 -0.719 1.00 0.00 O ATOM 678 ND2 ASN A 44 5.762 -4.524 1.505 1.00 0.00 N ATOM 0 H ASN A 44 6.502 -2.291 3.207 1.00 0.00 H new ATOM 0 HA ASN A 44 8.296 -2.655 0.922 1.00 0.00 H new ATOM 0 HB2 ASN A 44 5.358 -1.932 1.250 1.00 0.00 H new ATOM 0 HB3 ASN A 44 6.177 -1.781 -0.292 1.00 0.00 H new ATOM 0 HD21 ASN A 44 5.614 -5.531 1.442 1.00 0.00 H new ATOM 0 HD22 ASN A 44 5.740 -4.061 2.414 1.00 0.00 H new ATOM 685 N SER A 45 7.416 0.159 2.321 1.00 0.00 N ATOM 686 CA SER A 45 7.643 1.594 2.364 1.00 0.00 C ATOM 687 C SER A 45 6.508 2.324 1.642 1.00 0.00 C ATOM 688 O SER A 45 6.637 2.673 0.470 1.00 0.00 O ATOM 689 CB SER A 45 8.991 1.957 1.738 1.00 0.00 C ATOM 690 OG SER A 45 9.661 2.980 2.471 1.00 0.00 O ATOM 0 H SER A 45 6.937 -0.222 3.137 1.00 0.00 H new ATOM 0 HA SER A 45 7.662 1.907 3.408 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.622 1.069 1.695 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.837 2.288 0.711 1.00 0.00 H new ATOM 0 HG SER A 45 10.518 3.183 2.041 1.00 0.00 H new ATOM 696 N GLY A 46 5.423 2.533 2.373 1.00 0.00 N ATOM 697 CA GLY A 46 4.267 3.216 1.817 1.00 0.00 C ATOM 698 C GLY A 46 4.048 2.821 0.355 1.00 0.00 C ATOM 699 O GLY A 46 4.432 3.556 -0.554 1.00 0.00 O ATOM 0 H GLY A 46 5.320 2.242 3.345 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.380 2.971 2.401 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.408 4.294 1.889 1.00 0.00 H new ATOM 703 N ALA A 47 3.432 1.663 0.174 1.00 0.00 N ATOM 704 CA ALA A 47 3.157 1.162 -1.162 1.00 0.00 C ATOM 705 C ALA A 47 2.052 0.107 -1.090 1.00 0.00 C ATOM 706 O ALA A 47 2.313 -1.049 -0.760 1.00 0.00 O ATOM 707 CB ALA A 47 4.446 0.615 -1.778 1.00 0.00 C ATOM 0 H ALA A 47 3.115 1.057 0.930 1.00 0.00 H new ATOM 0 HA ALA A 47 2.803 1.966 -1.807 1.00 0.00 H new ATOM 0 HB1 ALA A 47 4.239 0.239 -2.780 1.00 0.00 H new ATOM 0 HB2 ALA A 47 5.188 1.411 -1.835 1.00 0.00 H new ATOM 0 HB3 ALA A 47 4.830 -0.196 -1.159 1.00 0.00 H new ATOM 713 N VAL A 48 0.840 0.542 -1.403 1.00 0.00 N ATOM 714 CA VAL A 48 -0.306 -0.351 -1.377 1.00 0.00 C ATOM 715 C VAL A 48 -0.199 -1.345 -2.536 1.00 0.00 C ATOM 716 O VAL A 48 -0.126 -2.553 -2.318 1.00 0.00 O ATOM 717 CB VAL A 48 -1.602 0.460 -1.403 1.00 0.00 C ATOM 718 CG1 VAL A 48 -2.825 -0.460 -1.411 1.00 0.00 C ATOM 719 CG2 VAL A 48 -1.660 1.439 -0.229 1.00 0.00 C ATOM 0 H VAL A 48 0.627 1.501 -1.676 1.00 0.00 H new ATOM 0 HA VAL A 48 -0.319 -0.929 -0.453 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.614 1.042 -2.325 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.733 0.142 -1.430 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.795 -1.098 -2.294 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.819 -1.081 -0.515 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.592 2.003 -0.271 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.613 0.886 0.709 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.816 2.127 -0.287 1.00 0.00 H new ATOM 729 N ASP A 49 -0.193 -0.798 -3.743 1.00 0.00 N ATOM 730 CA ASP A 49 -0.097 -1.621 -4.937 1.00 0.00 C ATOM 731 C ASP A 49 0.930 -2.732 -4.703 1.00 0.00 C ATOM 732 O ASP A 49 0.718 -3.873 -5.109 1.00 0.00 O ATOM 733 CB ASP A 49 0.365 -0.796 -6.139 1.00 0.00 C ATOM 734 CG ASP A 49 -0.748 -0.049 -6.876 1.00 0.00 C ATOM 735 OD1 ASP A 49 -1.694 -0.735 -7.322 1.00 0.00 O ATOM 736 OD2 ASP A 49 -0.629 1.191 -6.978 1.00 0.00 O ATOM 0 H ASP A 49 -0.253 0.205 -3.920 1.00 0.00 H new ATOM 0 HA ASP A 49 -1.084 -2.035 -5.142 1.00 0.00 H new ATOM 0 HB2 ASP A 49 1.106 -0.072 -5.800 1.00 0.00 H new ATOM 0 HB3 ASP A 49 0.866 -1.459 -6.844 1.00 0.00 H new ATOM 741 N ALA A 50 2.021 -2.358 -4.051 1.00 0.00 N ATOM 742 CA ALA A 50 3.081 -3.308 -3.759 1.00 0.00 C ATOM 743 C ALA A 50 2.686 -4.147 -2.543 1.00 0.00 C ATOM 744 O ALA A 50 2.625 -5.373 -2.624 1.00 0.00 O ATOM 745 CB ALA A 50 4.396 -2.556 -3.547 1.00 0.00 C ATOM 0 H ALA A 50 2.194 -1.410 -3.717 1.00 0.00 H new ATOM 0 HA ALA A 50 3.227 -3.990 -4.597 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.191 -3.268 -3.328 1.00 0.00 H new ATOM 0 HB2 ALA A 50 4.646 -1.999 -4.450 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.289 -1.864 -2.712 1.00 0.00 H new ATOM 751 N THR A 51 2.429 -3.454 -1.443 1.00 0.00 N ATOM 752 CA THR A 51 2.043 -4.121 -0.211 1.00 0.00 C ATOM 753 C THR A 51 0.989 -5.193 -0.494 1.00 0.00 C ATOM 754 O THR A 51 0.872 -6.165 0.252 1.00 0.00 O ATOM 755 CB THR A 51 1.572 -3.052 0.777 1.00 0.00 C ATOM 756 OG1 THR A 51 2.771 -2.392 1.172 1.00 0.00 O ATOM 757 CG2 THR A 51 1.032 -3.653 2.076 1.00 0.00 C ATOM 0 H THR A 51 2.481 -2.437 -1.379 1.00 0.00 H new ATOM 0 HA THR A 51 2.886 -4.648 0.235 1.00 0.00 H new ATOM 0 HB THR A 51 0.799 -2.442 0.310 1.00 0.00 H new ATOM 0 HG1 THR A 51 3.045 -1.764 0.471 1.00 0.00 H new ATOM 0 HG21 THR A 51 0.711 -2.852 2.742 1.00 0.00 H new ATOM 0 HG22 THR A 51 0.184 -4.300 1.852 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.815 -4.236 2.561 1.00 0.00 H new ATOM 765 N ILE A 52 0.249 -4.982 -1.572 1.00 0.00 N ATOM 766 CA ILE A 52 -0.791 -5.918 -1.962 1.00 0.00 C ATOM 767 C ILE A 52 -0.145 -7.218 -2.448 1.00 0.00 C ATOM 768 O ILE A 52 -0.303 -8.265 -1.823 1.00 0.00 O ATOM 769 CB ILE A 52 -1.731 -5.279 -2.986 1.00 0.00 C ATOM 770 CG1 ILE A 52 -2.625 -4.226 -2.327 1.00 0.00 C ATOM 771 CG2 ILE A 52 -2.547 -6.344 -3.721 1.00 0.00 C ATOM 772 CD1 ILE A 52 -3.379 -3.411 -3.379 1.00 0.00 C ATOM 0 H ILE A 52 0.349 -4.175 -2.188 1.00 0.00 H new ATOM 0 HA ILE A 52 -1.415 -6.172 -1.105 1.00 0.00 H new ATOM 0 HB ILE A 52 -1.125 -4.766 -3.732 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -3.337 -4.714 -1.661 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.018 -3.561 -1.713 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -3.207 -5.863 -4.443 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.873 -7.023 -4.242 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -3.144 -6.906 -3.002 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -4.007 -2.670 -2.884 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -2.664 -2.905 -4.028 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -4.004 -4.076 -3.975 1.00 0.00 H new ATOM 784 N ASP A 53 0.570 -7.107 -3.558 1.00 0.00 N ATOM 785 CA ASP A 53 1.240 -8.260 -4.135 1.00 0.00 C ATOM 786 C ASP A 53 1.848 -9.104 -3.014 1.00 0.00 C ATOM 787 O ASP A 53 1.893 -10.330 -3.109 1.00 0.00 O ATOM 788 CB ASP A 53 2.373 -7.828 -5.069 1.00 0.00 C ATOM 789 CG ASP A 53 2.779 -8.868 -6.115 1.00 0.00 C ATOM 790 OD1 ASP A 53 1.984 -9.810 -6.318 1.00 0.00 O ATOM 791 OD2 ASP A 53 3.876 -8.696 -6.689 1.00 0.00 O ATOM 0 H ASP A 53 0.700 -6.236 -4.073 1.00 0.00 H new ATOM 0 HA ASP A 53 0.503 -8.830 -4.701 1.00 0.00 H new ATOM 0 HB2 ASP A 53 2.072 -6.915 -5.583 1.00 0.00 H new ATOM 0 HB3 ASP A 53 3.247 -7.581 -4.466 1.00 0.00 H new ATOM 796 N GLN A 54 2.301 -8.416 -1.976 1.00 0.00 N ATOM 797 CA GLN A 54 2.904 -9.087 -0.838 1.00 0.00 C ATOM 798 C GLN A 54 1.901 -10.048 -0.195 1.00 0.00 C ATOM 799 O GLN A 54 2.045 -11.264 -0.303 1.00 0.00 O ATOM 800 CB GLN A 54 3.425 -8.074 0.184 1.00 0.00 C ATOM 801 CG GLN A 54 4.953 -8.101 0.252 1.00 0.00 C ATOM 802 CD GLN A 54 5.461 -9.499 0.610 1.00 0.00 C ATOM 803 OE1 GLN A 54 5.705 -10.336 -0.243 1.00 0.00 O ATOM 804 NE2 GLN A 54 5.607 -9.703 1.917 1.00 0.00 N ATOM 0 H GLN A 54 2.262 -7.400 -1.900 1.00 0.00 H new ATOM 0 HA GLN A 54 3.756 -9.666 -1.193 1.00 0.00 H new ATOM 0 HB2 GLN A 54 3.087 -7.073 -0.085 1.00 0.00 H new ATOM 0 HB3 GLN A 54 3.010 -8.297 1.167 1.00 0.00 H new ATOM 0 HG2 GLN A 54 5.369 -7.794 -0.708 1.00 0.00 H new ATOM 0 HG3 GLN A 54 5.300 -7.383 0.995 1.00 0.00 H new ATOM 0 HE21 GLN A 54 5.384 -8.958 2.577 1.00 0.00 H new ATOM 0 HE22 GLN A 54 5.942 -10.604 2.258 1.00 0.00 H new ATOM 813 N LEU A 55 0.908 -9.464 0.459 1.00 0.00 N ATOM 814 CA LEU A 55 -0.119 -10.253 1.119 1.00 0.00 C ATOM 815 C LEU A 55 -0.644 -11.313 0.148 1.00 0.00 C ATOM 816 O LEU A 55 -0.914 -12.445 0.547 1.00 0.00 O ATOM 817 CB LEU A 55 -1.211 -9.344 1.686 1.00 0.00 C ATOM 818 CG LEU A 55 -0.744 -8.267 2.667 1.00 0.00 C ATOM 819 CD1 LEU A 55 -1.872 -7.279 2.974 1.00 0.00 C ATOM 820 CD2 LEU A 55 -0.171 -8.895 3.939 1.00 0.00 C ATOM 0 H LEU A 55 0.792 -8.454 0.546 1.00 0.00 H new ATOM 0 HA LEU A 55 0.299 -10.783 1.975 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -1.717 -8.855 0.854 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -1.951 -9.968 2.187 1.00 0.00 H new ATOM 0 HG LEU A 55 0.060 -7.702 2.196 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -1.514 -6.524 3.674 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -2.193 -6.796 2.051 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -2.713 -7.813 3.416 1.00 0.00 H new ATOM 0 HD21 LEU A 55 0.154 -8.108 4.619 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -0.938 -9.500 4.423 1.00 0.00 H new ATOM 0 HD23 LEU A 55 0.680 -9.526 3.682 1.00 0.00 H new ATOM 832 N LEU A 56 -0.773 -10.909 -1.107 1.00 0.00 N ATOM 833 CA LEU A 56 -1.261 -11.810 -2.137 1.00 0.00 C ATOM 834 C LEU A 56 -0.509 -13.139 -2.043 1.00 0.00 C ATOM 835 O LEU A 56 -1.105 -14.174 -1.749 1.00 0.00 O ATOM 836 CB LEU A 56 -1.171 -11.148 -3.514 1.00 0.00 C ATOM 837 CG LEU A 56 -2.389 -10.328 -3.944 1.00 0.00 C ATOM 838 CD1 LEU A 56 -2.005 -9.290 -5.001 1.00 0.00 C ATOM 839 CD2 LEU A 56 -3.523 -11.239 -4.420 1.00 0.00 C ATOM 0 H LEU A 56 -0.548 -9.969 -1.434 1.00 0.00 H new ATOM 0 HA LEU A 56 -2.318 -12.029 -1.983 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.297 -10.497 -3.526 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -1.000 -11.925 -4.259 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.758 -9.782 -3.076 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -2.889 -8.721 -5.290 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.255 -8.613 -4.591 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.597 -9.796 -5.876 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -4.377 -10.631 -4.720 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -3.182 -11.830 -5.270 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.819 -11.905 -3.610 1.00 0.00 H new