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 169:sc= -3.39 (180deg=-4.01) 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 -139:sc= -0.328 (180deg=-4.21!) USER MOD Single : A 31 ASN : amide:sc= -0.0588 X(o=-0.059,f=-0.54) USER MOD Single : A 32 MET CE :methyl 149:sc= -0.458 (180deg=-1.63) USER MOD Single : A 34 TYR OH : rot -75:sc= 0.274 USER MOD Single : A 39 CYS SG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -2.09 X(o=-2.1,f=-1.9) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 72:sc= 0.393 USER MOD Single : A 54 GLN : amide:sc= -0.0692 K(o=-0.069,f=-0.9) USER MOD ----------------------------------------------------------------- ATOM 304 N ALA A 21 -6.523 2.327 2.827 1.00 0.00 N ATOM 305 CA ALA A 21 -5.711 1.185 2.443 1.00 0.00 C ATOM 306 C ALA A 21 -5.963 0.034 3.419 1.00 0.00 C ATOM 307 O ALA A 21 -6.439 -1.028 3.023 1.00 0.00 O ATOM 308 CB ALA A 21 -4.239 1.598 2.395 1.00 0.00 C ATOM 0 HA ALA A 21 -5.984 0.837 1.447 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.630 0.741 2.107 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.109 2.397 1.665 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.928 1.950 3.378 1.00 0.00 H new ATOM 314 N MET A 22 -5.631 0.285 4.677 1.00 0.00 N ATOM 315 CA MET A 22 -5.815 -0.717 5.713 1.00 0.00 C ATOM 316 C MET A 22 -7.165 -1.420 5.563 1.00 0.00 C ATOM 317 O MET A 22 -7.243 -2.645 5.641 1.00 0.00 O ATOM 318 CB MET A 22 -5.737 -0.050 7.088 1.00 0.00 C ATOM 319 CG MET A 22 -4.288 0.274 7.460 1.00 0.00 C ATOM 320 SD MET A 22 -3.946 -0.280 9.121 1.00 0.00 S ATOM 321 CE MET A 22 -3.786 -2.035 8.836 1.00 0.00 C ATOM 0 H MET A 22 -5.236 1.167 5.002 1.00 0.00 H new ATOM 0 HA MET A 22 -5.026 -1.462 5.615 1.00 0.00 H new ATOM 0 HB2 MET A 22 -6.329 0.865 7.086 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.171 -0.709 7.841 1.00 0.00 H new ATOM 0 HG2 MET A 22 -3.607 -0.209 6.759 1.00 0.00 H new ATOM 0 HG3 MET A 22 -4.115 1.348 7.383 1.00 0.00 H new ATOM 0 HE1 MET A 22 -3.381 -2.513 9.728 1.00 0.00 H new ATOM 0 HE2 MET A 22 -4.765 -2.458 8.611 1.00 0.00 H new ATOM 0 HE3 MET A 22 -3.114 -2.207 7.995 1.00 0.00 H new ATOM 331 N ASP A 23 -8.195 -0.615 5.348 1.00 0.00 N ATOM 332 CA ASP A 23 -9.538 -1.145 5.186 1.00 0.00 C ATOM 333 C ASP A 23 -9.557 -2.121 4.008 1.00 0.00 C ATOM 334 O ASP A 23 -10.096 -3.222 4.118 1.00 0.00 O ATOM 335 CB ASP A 23 -10.539 -0.027 4.890 1.00 0.00 C ATOM 336 CG ASP A 23 -11.731 0.045 5.847 1.00 0.00 C ATOM 337 OD1 ASP A 23 -11.493 -0.124 7.062 1.00 0.00 O ATOM 338 OD2 ASP A 23 -12.852 0.266 5.341 1.00 0.00 O ATOM 0 H ASP A 23 -8.126 0.401 5.282 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.818 -1.644 6.114 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.013 0.927 4.917 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.915 -0.156 3.875 1.00 0.00 H new ATOM 343 N ASP A 24 -8.963 -1.684 2.908 1.00 0.00 N ATOM 344 CA ASP A 24 -8.905 -2.505 1.711 1.00 0.00 C ATOM 345 C ASP A 24 -8.242 -3.842 2.047 1.00 0.00 C ATOM 346 O ASP A 24 -8.785 -4.903 1.741 1.00 0.00 O ATOM 347 CB ASP A 24 -8.076 -1.828 0.618 1.00 0.00 C ATOM 348 CG ASP A 24 -8.224 -2.438 -0.777 1.00 0.00 C ATOM 349 OD1 ASP A 24 -9.338 -2.924 -1.069 1.00 0.00 O ATOM 350 OD2 ASP A 24 -7.220 -2.405 -1.521 1.00 0.00 O ATOM 0 H ASP A 24 -8.517 -0.771 2.820 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.924 -2.651 1.352 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -8.356 -0.776 0.570 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.025 -1.865 0.905 1.00 0.00 H new ATOM 355 N PHE A 25 -7.078 -3.749 2.673 1.00 0.00 N ATOM 356 CA PHE A 25 -6.336 -4.938 3.053 1.00 0.00 C ATOM 357 C PHE A 25 -7.155 -5.816 4.001 1.00 0.00 C ATOM 358 O PHE A 25 -7.140 -7.041 3.888 1.00 0.00 O ATOM 359 CB PHE A 25 -5.074 -4.465 3.779 1.00 0.00 C ATOM 360 CG PHE A 25 -4.071 -3.745 2.876 1.00 0.00 C ATOM 361 CD1 PHE A 25 -3.796 -4.236 1.637 1.00 0.00 C ATOM 362 CD2 PHE A 25 -3.454 -2.614 3.311 1.00 0.00 C ATOM 363 CE1 PHE A 25 -2.864 -3.567 0.799 1.00 0.00 C ATOM 364 CE2 PHE A 25 -2.523 -1.945 2.473 1.00 0.00 C ATOM 365 CZ PHE A 25 -2.248 -2.436 1.235 1.00 0.00 C ATOM 0 H PHE A 25 -6.631 -2.868 2.926 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.100 -5.528 2.167 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -5.363 -3.796 4.590 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.585 -5.326 4.234 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.286 -5.134 1.291 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -3.672 -2.224 4.294 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.645 -3.957 -0.184 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.033 -1.047 2.819 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.540 -1.927 0.598 1.00 0.00 H new ATOM 375 N LYS A 26 -7.851 -5.156 4.915 1.00 0.00 N ATOM 376 CA LYS A 26 -8.676 -5.861 5.882 1.00 0.00 C ATOM 377 C LYS A 26 -9.681 -6.744 5.141 1.00 0.00 C ATOM 378 O LYS A 26 -9.946 -7.871 5.555 1.00 0.00 O ATOM 379 CB LYS A 26 -9.324 -4.873 6.854 1.00 0.00 C ATOM 380 CG LYS A 26 -8.412 -4.605 8.053 1.00 0.00 C ATOM 381 CD LYS A 26 -8.103 -5.899 8.808 1.00 0.00 C ATOM 382 CE LYS A 26 -7.921 -5.632 10.303 1.00 0.00 C ATOM 383 NZ LYS A 26 -9.028 -6.237 11.076 1.00 0.00 N ATOM 0 H LYS A 26 -7.861 -4.140 5.007 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.064 -6.521 6.496 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -9.537 -3.937 6.338 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.278 -5.271 7.200 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.483 -4.148 7.712 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.890 -3.893 8.726 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.913 -6.613 8.659 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.198 -6.353 8.403 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.969 -6.042 10.638 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.887 -4.558 10.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.889 -6.046 12.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.932 -5.826 10.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.042 -7.265 10.916 1.00 0.00 H new ATOM 397 N THR A 27 -10.214 -6.198 4.058 1.00 0.00 N ATOM 398 CA THR A 27 -11.185 -6.922 3.255 1.00 0.00 C ATOM 399 C THR A 27 -10.477 -7.904 2.319 1.00 0.00 C ATOM 400 O THR A 27 -10.971 -9.004 2.079 1.00 0.00 O ATOM 401 CB THR A 27 -12.049 -5.897 2.519 1.00 0.00 C ATOM 402 OG1 THR A 27 -13.307 -5.960 3.185 1.00 0.00 O ATOM 403 CG2 THR A 27 -12.366 -6.321 1.083 1.00 0.00 C ATOM 0 H THR A 27 -9.992 -5.262 3.718 1.00 0.00 H new ATOM 0 HA THR A 27 -11.839 -7.531 3.879 1.00 0.00 H new ATOM 0 HB THR A 27 -11.539 -4.934 2.509 1.00 0.00 H new ATOM 0 HG1 THR A 27 -13.928 -5.324 2.772 1.00 0.00 H new ATOM 0 HG21 THR A 27 -12.982 -5.558 0.606 1.00 0.00 H new ATOM 0 HG22 THR A 27 -11.437 -6.439 0.525 1.00 0.00 H new ATOM 0 HG23 THR A 27 -12.905 -7.268 1.094 1.00 0.00 H new ATOM 411 N MET A 28 -9.331 -7.470 1.816 1.00 0.00 N ATOM 412 CA MET A 28 -8.549 -8.297 0.912 1.00 0.00 C ATOM 413 C MET A 28 -8.045 -9.557 1.619 1.00 0.00 C ATOM 414 O MET A 28 -8.179 -10.662 1.095 1.00 0.00 O ATOM 415 CB MET A 28 -7.357 -7.494 0.387 1.00 0.00 C ATOM 416 CG MET A 28 -7.826 -6.290 -0.432 1.00 0.00 C ATOM 417 SD MET A 28 -7.449 -6.543 -2.159 1.00 0.00 S ATOM 418 CE MET A 28 -5.671 -6.678 -2.071 1.00 0.00 C ATOM 0 H MET A 28 -8.925 -6.556 2.017 1.00 0.00 H new ATOM 0 HA MET A 28 -9.188 -8.600 0.082 1.00 0.00 H new ATOM 0 HB2 MET A 28 -6.746 -7.154 1.223 1.00 0.00 H new ATOM 0 HB3 MET A 28 -6.726 -8.134 -0.229 1.00 0.00 H new ATOM 0 HG2 MET A 28 -8.899 -6.147 -0.302 1.00 0.00 H new ATOM 0 HG3 MET A 28 -7.338 -5.384 -0.074 1.00 0.00 H new ATOM 0 HE1 MET A 28 -5.223 -6.140 -2.907 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.319 -6.248 -1.133 1.00 0.00 H new ATOM 0 HE3 MET A 28 -5.383 -7.728 -2.119 1.00 0.00 H new ATOM 428 N PHE A 29 -7.476 -9.348 2.797 1.00 0.00 N ATOM 429 CA PHE A 29 -6.952 -10.454 3.581 1.00 0.00 C ATOM 430 C PHE A 29 -7.445 -10.383 5.027 1.00 0.00 C ATOM 431 O PHE A 29 -6.919 -9.615 5.830 1.00 0.00 O ATOM 432 CB PHE A 29 -5.427 -10.327 3.568 1.00 0.00 C ATOM 433 CG PHE A 29 -4.826 -10.185 2.168 1.00 0.00 C ATOM 434 CD1 PHE A 29 -4.777 -8.965 1.569 1.00 0.00 C ATOM 435 CD2 PHE A 29 -4.341 -11.280 1.523 1.00 0.00 C ATOM 436 CE1 PHE A 29 -4.219 -8.834 0.270 1.00 0.00 C ATOM 437 CE2 PHE A 29 -3.783 -11.149 0.224 1.00 0.00 C ATOM 438 CZ PHE A 29 -3.733 -9.929 -0.375 1.00 0.00 C ATOM 0 H PHE A 29 -7.366 -8.430 3.228 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.286 -11.401 3.158 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.140 -9.461 4.165 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.996 -11.204 4.050 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -5.162 -8.096 2.081 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -4.380 -12.249 1.999 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.180 -7.865 -0.206 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.398 -12.018 -0.289 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.308 -9.829 -1.363 1.00 0.00 H new ATOM 448 N PRO A 30 -8.478 -11.217 5.323 1.00 0.00 N ATOM 449 CA PRO A 30 -9.049 -11.257 6.659 1.00 0.00 C ATOM 450 C PRO A 30 -8.126 -11.999 7.627 1.00 0.00 C ATOM 451 O PRO A 30 -8.020 -11.630 8.796 1.00 0.00 O ATOM 452 CB PRO A 30 -10.400 -11.933 6.489 1.00 0.00 C ATOM 453 CG PRO A 30 -10.337 -12.661 5.156 1.00 0.00 C ATOM 454 CD PRO A 30 -9.127 -12.141 4.398 1.00 0.00 C ATOM 0 HA PRO A 30 -9.167 -10.266 7.096 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.594 -12.629 7.305 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -11.207 -11.200 6.496 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.256 -13.737 5.312 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -11.249 -12.489 4.584 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -8.458 -12.954 4.116 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -9.423 -11.637 3.478 1.00 0.00 H new ATOM 462 N ASN A 31 -7.482 -13.033 7.106 1.00 0.00 N ATOM 463 CA ASN A 31 -6.571 -13.830 7.910 1.00 0.00 C ATOM 464 C ASN A 31 -5.410 -12.952 8.381 1.00 0.00 C ATOM 465 O ASN A 31 -4.833 -13.195 9.439 1.00 0.00 O ATOM 466 CB ASN A 31 -5.989 -14.989 7.098 1.00 0.00 C ATOM 467 CG ASN A 31 -6.603 -16.323 7.527 1.00 0.00 C ATOM 468 OD1 ASN A 31 -7.749 -16.405 7.938 1.00 0.00 O ATOM 469 ND2 ASN A 31 -5.779 -17.360 7.410 1.00 0.00 N ATOM 0 H ASN A 31 -7.573 -13.337 6.137 1.00 0.00 H new ATOM 0 HA ASN A 31 -7.130 -14.228 8.757 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -6.175 -14.824 6.037 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -4.908 -15.023 7.230 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -6.094 -18.294 7.672 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -4.832 -17.221 7.059 1.00 0.00 H new ATOM 476 N MET A 32 -5.103 -11.950 7.571 1.00 0.00 N ATOM 477 CA MET A 32 -4.021 -11.034 7.891 1.00 0.00 C ATOM 478 C MET A 32 -4.274 -10.331 9.226 1.00 0.00 C ATOM 479 O MET A 32 -5.384 -10.377 9.755 1.00 0.00 O ATOM 480 CB MET A 32 -3.890 -9.989 6.780 1.00 0.00 C ATOM 481 CG MET A 32 -2.652 -10.254 5.921 1.00 0.00 C ATOM 482 SD MET A 32 -2.720 -11.904 5.244 1.00 0.00 S ATOM 483 CE MET A 32 -1.090 -12.012 4.526 1.00 0.00 C ATOM 0 H MET A 32 -5.584 -11.752 6.694 1.00 0.00 H new ATOM 0 HA MET A 32 -3.098 -11.607 7.973 1.00 0.00 H new ATOM 0 HB2 MET A 32 -4.782 -10.005 6.154 1.00 0.00 H new ATOM 0 HB3 MET A 32 -3.826 -8.993 7.218 1.00 0.00 H new ATOM 0 HG2 MET A 32 -2.596 -9.523 5.114 1.00 0.00 H new ATOM 0 HG3 MET A 32 -1.750 -10.135 6.522 1.00 0.00 H new ATOM 0 HE1 MET A 32 -0.746 -13.046 4.558 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.125 -11.673 3.491 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.401 -11.383 5.090 1.00 0.00 H new ATOM 493 N ASP A 33 -3.227 -9.696 9.732 1.00 0.00 N ATOM 494 CA ASP A 33 -3.323 -8.984 10.995 1.00 0.00 C ATOM 495 C ASP A 33 -2.981 -7.510 10.772 1.00 0.00 C ATOM 496 O ASP A 33 -2.049 -7.190 10.035 1.00 0.00 O ATOM 497 CB ASP A 33 -2.337 -9.548 12.021 1.00 0.00 C ATOM 498 CG ASP A 33 -2.972 -10.052 13.319 1.00 0.00 C ATOM 499 OD1 ASP A 33 -4.138 -10.495 13.245 1.00 0.00 O ATOM 500 OD2 ASP A 33 -2.276 -9.982 14.355 1.00 0.00 O ATOM 0 H ASP A 33 -2.308 -9.660 9.290 1.00 0.00 H new ATOM 0 HA ASP A 33 -4.340 -9.099 11.370 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -1.787 -10.369 11.561 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -1.609 -8.775 12.267 1.00 0.00 H new ATOM 505 N TYR A 34 -3.753 -6.651 11.421 1.00 0.00 N ATOM 506 CA TYR A 34 -3.544 -5.218 11.303 1.00 0.00 C ATOM 507 C TYR A 34 -2.066 -4.864 11.476 1.00 0.00 C ATOM 508 O TYR A 34 -1.588 -3.885 10.905 1.00 0.00 O ATOM 509 CB TYR A 34 -4.346 -4.580 12.439 1.00 0.00 C ATOM 510 CG TYR A 34 -4.679 -3.104 12.212 1.00 0.00 C ATOM 511 CD1 TYR A 34 -5.659 -2.749 11.308 1.00 0.00 C ATOM 512 CD2 TYR A 34 -3.999 -2.128 12.911 1.00 0.00 C ATOM 513 CE1 TYR A 34 -5.973 -1.360 11.094 1.00 0.00 C ATOM 514 CE2 TYR A 34 -4.313 -0.739 12.698 1.00 0.00 C ATOM 515 CZ TYR A 34 -5.284 -0.423 11.800 1.00 0.00 C ATOM 516 OH TYR A 34 -5.580 0.889 11.598 1.00 0.00 O ATOM 0 H TYR A 34 -4.525 -6.920 12.031 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.857 -4.864 10.321 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -5.275 -5.135 12.571 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -3.782 -4.676 13.367 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -6.191 -3.513 10.761 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -3.231 -2.406 13.618 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -6.738 -1.069 10.389 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -3.789 0.035 13.239 1.00 0.00 H new ATOM 0 HH TYR A 34 -5.207 1.180 10.740 1.00 0.00 H new ATOM 526 N ASP A 35 -1.384 -5.680 12.267 1.00 0.00 N ATOM 527 CA ASP A 35 0.030 -5.464 12.522 1.00 0.00 C ATOM 528 C ASP A 35 0.840 -5.928 11.310 1.00 0.00 C ATOM 529 O ASP A 35 1.818 -5.286 10.929 1.00 0.00 O ATOM 530 CB ASP A 35 0.499 -6.267 13.738 1.00 0.00 C ATOM 531 CG ASP A 35 0.791 -5.434 14.988 1.00 0.00 C ATOM 532 OD1 ASP A 35 0.997 -4.213 14.822 1.00 0.00 O ATOM 533 OD2 ASP A 35 0.801 -6.039 16.082 1.00 0.00 O ATOM 0 H ASP A 35 -1.784 -6.491 12.739 1.00 0.00 H new ATOM 0 HA ASP A 35 0.180 -4.401 12.711 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.263 -7.007 13.982 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.401 -6.816 13.467 1.00 0.00 H new ATOM 538 N ILE A 36 0.403 -7.040 10.736 1.00 0.00 N ATOM 539 CA ILE A 36 1.075 -7.597 9.575 1.00 0.00 C ATOM 540 C ILE A 36 0.827 -6.693 8.365 1.00 0.00 C ATOM 541 O ILE A 36 1.771 -6.202 7.749 1.00 0.00 O ATOM 542 CB ILE A 36 0.648 -9.050 9.355 1.00 0.00 C ATOM 543 CG1 ILE A 36 0.764 -9.857 10.649 1.00 0.00 C ATOM 544 CG2 ILE A 36 1.438 -9.686 8.209 1.00 0.00 C ATOM 545 CD1 ILE A 36 2.124 -9.636 11.313 1.00 0.00 C ATOM 0 H ILE A 36 -0.408 -7.570 11.054 1.00 0.00 H new ATOM 0 HA ILE A 36 2.153 -7.626 9.736 1.00 0.00 H new ATOM 0 HB ILE A 36 -0.403 -9.057 9.064 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -0.031 -9.566 11.335 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.628 -10.917 10.434 1.00 0.00 H new ATOM 0 HG21 ILE A 36 1.115 -10.718 8.074 1.00 0.00 H new ATOM 0 HG22 ILE A 36 1.260 -9.127 7.290 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.502 -9.667 8.446 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.180 -10.221 12.231 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.916 -9.950 10.633 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.246 -8.579 11.549 1.00 0.00 H new ATOM 557 N ILE A 37 -0.449 -6.501 8.062 1.00 0.00 N ATOM 558 CA ILE A 37 -0.833 -5.665 6.937 1.00 0.00 C ATOM 559 C ILE A 37 0.075 -4.435 6.888 1.00 0.00 C ATOM 560 O ILE A 37 0.791 -4.226 5.910 1.00 0.00 O ATOM 561 CB ILE A 37 -2.323 -5.327 7.006 1.00 0.00 C ATOM 562 CG1 ILE A 37 -3.179 -6.556 6.693 1.00 0.00 C ATOM 563 CG2 ILE A 37 -2.660 -4.147 6.092 1.00 0.00 C ATOM 564 CD1 ILE A 37 -4.432 -6.589 7.571 1.00 0.00 C ATOM 0 H ILE A 37 -1.230 -6.910 8.576 1.00 0.00 H new ATOM 0 HA ILE A 37 -0.694 -6.201 5.998 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.557 -5.022 8.026 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.467 -6.545 5.642 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.594 -7.462 6.854 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -3.725 -3.927 6.160 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -2.088 -3.272 6.402 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.406 -4.400 5.063 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -5.023 -7.472 7.329 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -4.140 -6.625 8.621 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -5.027 -5.694 7.390 1.00 0.00 H new ATOM 576 N GLU A 38 0.016 -3.653 7.956 1.00 0.00 N ATOM 577 CA GLU A 38 0.825 -2.449 8.048 1.00 0.00 C ATOM 578 C GLU A 38 2.306 -2.790 7.878 1.00 0.00 C ATOM 579 O GLU A 38 3.028 -2.100 7.160 1.00 0.00 O ATOM 580 CB GLU A 38 0.577 -1.721 9.370 1.00 0.00 C ATOM 581 CG GLU A 38 -0.824 -1.108 9.405 1.00 0.00 C ATOM 582 CD GLU A 38 -0.799 0.282 10.044 1.00 0.00 C ATOM 583 OE1 GLU A 38 0.108 1.059 9.676 1.00 0.00 O ATOM 584 OE2 GLU A 38 -1.688 0.536 10.886 1.00 0.00 O ATOM 0 H GLU A 38 -0.579 -3.830 8.765 1.00 0.00 H new ATOM 0 HA GLU A 38 0.533 -1.776 7.241 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.694 -2.418 10.200 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.324 -0.938 9.504 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -1.220 -1.039 8.392 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.495 -1.758 9.966 1.00 0.00 H new ATOM 591 N CYS A 39 2.716 -3.854 8.553 1.00 0.00 N ATOM 592 CA CYS A 39 4.099 -4.296 8.486 1.00 0.00 C ATOM 593 C CYS A 39 4.560 -4.215 7.029 1.00 0.00 C ATOM 594 O CYS A 39 5.610 -3.644 6.737 1.00 0.00 O ATOM 595 CB CYS A 39 4.272 -5.702 9.062 1.00 0.00 C ATOM 596 SG CYS A 39 5.634 -5.715 10.285 1.00 0.00 S ATOM 0 H CYS A 39 2.115 -4.423 9.149 1.00 0.00 H new ATOM 0 HA CYS A 39 4.721 -3.644 9.099 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.345 -6.027 9.534 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.486 -6.409 8.260 1.00 0.00 H new ATOM 0 HG CYS A 39 5.771 -6.914 10.770 1.00 0.00 H new ATOM 602 N VAL A 40 3.751 -4.793 6.154 1.00 0.00 N ATOM 603 CA VAL A 40 4.063 -4.794 4.734 1.00 0.00 C ATOM 604 C VAL A 40 4.088 -3.352 4.222 1.00 0.00 C ATOM 605 O VAL A 40 5.035 -2.944 3.552 1.00 0.00 O ATOM 606 CB VAL A 40 3.068 -5.679 3.981 1.00 0.00 C ATOM 607 CG1 VAL A 40 3.532 -5.924 2.543 1.00 0.00 C ATOM 608 CG2 VAL A 40 2.844 -7.001 4.717 1.00 0.00 C ATOM 0 H VAL A 40 2.880 -5.264 6.400 1.00 0.00 H new ATOM 0 HA VAL A 40 5.052 -5.219 4.559 1.00 0.00 H new ATOM 0 HB VAL A 40 2.115 -5.152 3.941 1.00 0.00 H new ATOM 0 HG11 VAL A 40 2.807 -6.556 2.029 1.00 0.00 H new ATOM 0 HG12 VAL A 40 3.617 -4.971 2.021 1.00 0.00 H new ATOM 0 HG13 VAL A 40 4.503 -6.420 2.553 1.00 0.00 H new ATOM 0 HG21 VAL A 40 2.133 -7.611 4.161 1.00 0.00 H new ATOM 0 HG22 VAL A 40 3.791 -7.535 4.803 1.00 0.00 H new ATOM 0 HG23 VAL A 40 2.449 -6.801 5.713 1.00 0.00 H new ATOM 618 N LEU A 41 3.034 -2.621 4.555 1.00 0.00 N ATOM 619 CA LEU A 41 2.923 -1.234 4.137 1.00 0.00 C ATOM 620 C LEU A 41 4.264 -0.530 4.358 1.00 0.00 C ATOM 621 O LEU A 41 4.794 0.104 3.448 1.00 0.00 O ATOM 622 CB LEU A 41 1.748 -0.554 4.842 1.00 0.00 C ATOM 623 CG LEU A 41 0.362 -0.836 4.259 1.00 0.00 C ATOM 624 CD1 LEU A 41 -0.731 -0.167 5.095 1.00 0.00 C ATOM 625 CD2 LEU A 41 0.292 -0.423 2.788 1.00 0.00 C ATOM 0 H LEU A 41 2.249 -2.963 5.110 1.00 0.00 H new ATOM 0 HA LEU A 41 2.703 -1.174 3.071 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.750 -0.862 5.888 1.00 0.00 H new ATOM 0 HB3 LEU A 41 1.915 0.523 4.826 1.00 0.00 H new ATOM 0 HG LEU A 41 0.186 -1.911 4.300 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.706 -0.383 4.659 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -0.696 -0.551 6.114 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.570 0.911 5.108 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.704 -0.634 2.398 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.498 0.644 2.699 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.032 -0.984 2.217 1.00 0.00 H new ATOM 637 N ARG A 42 4.774 -0.667 5.574 1.00 0.00 N ATOM 638 CA ARG A 42 6.043 -0.052 5.926 1.00 0.00 C ATOM 639 C ARG A 42 7.202 -0.830 5.299 1.00 0.00 C ATOM 640 O ARG A 42 8.074 -0.243 4.661 1.00 0.00 O ATOM 641 CB ARG A 42 6.230 -0.007 7.444 1.00 0.00 C ATOM 642 CG ARG A 42 5.067 0.724 8.118 1.00 0.00 C ATOM 643 CD ARG A 42 5.420 2.189 8.382 1.00 0.00 C ATOM 644 NE ARG A 42 4.183 2.985 8.550 1.00 0.00 N ATOM 645 CZ ARG A 42 4.128 4.320 8.440 1.00 0.00 C ATOM 646 NH1 ARG A 42 5.238 5.015 8.161 1.00 0.00 N ATOM 647 NH2 ARG A 42 2.962 4.958 8.609 1.00 0.00 N ATOM 0 H ARG A 42 4.332 -1.194 6.327 1.00 0.00 H new ATOM 0 HA ARG A 42 6.036 0.968 5.541 1.00 0.00 H new ATOM 0 HB2 ARG A 42 6.302 -1.022 7.835 1.00 0.00 H new ATOM 0 HB3 ARG A 42 7.168 0.495 7.684 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.182 0.668 7.485 1.00 0.00 H new ATOM 0 HG3 ARG A 42 4.819 0.231 9.058 1.00 0.00 H new ATOM 0 HD2 ARG A 42 6.037 2.267 9.277 1.00 0.00 H new ATOM 0 HD3 ARG A 42 6.008 2.585 7.554 1.00 0.00 H new ATOM 0 HE ARG A 42 3.319 2.487 8.763 1.00 0.00 H new ATOM 0 HH11 ARG A 42 6.125 4.529 8.032 1.00 0.00 H new ATOM 0 HH12 ARG A 42 5.196 6.031 8.077 1.00 0.00 H new ATOM 0 HH21 ARG A 42 2.117 4.428 8.821 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.920 5.974 8.525 1.00 0.00 H new ATOM 661 N ALA A 43 7.173 -2.139 5.503 1.00 0.00 N ATOM 662 CA ALA A 43 8.210 -3.003 4.965 1.00 0.00 C ATOM 663 C ALA A 43 8.471 -2.631 3.504 1.00 0.00 C ATOM 664 O ALA A 43 9.599 -2.737 3.025 1.00 0.00 O ATOM 665 CB ALA A 43 7.792 -4.465 5.129 1.00 0.00 C ATOM 0 H ALA A 43 6.448 -2.622 6.033 1.00 0.00 H new ATOM 0 HA ALA A 43 9.144 -2.868 5.511 1.00 0.00 H new ATOM 0 HB1 ALA A 43 8.570 -5.113 4.725 1.00 0.00 H new ATOM 0 HB2 ALA A 43 7.648 -4.686 6.187 1.00 0.00 H new ATOM 0 HB3 ALA A 43 6.860 -4.639 4.592 1.00 0.00 H new ATOM 671 N ASN A 44 7.410 -2.201 2.837 1.00 0.00 N ATOM 672 CA ASN A 44 7.511 -1.813 1.441 1.00 0.00 C ATOM 673 C ASN A 44 7.714 -0.299 1.350 1.00 0.00 C ATOM 674 O ASN A 44 8.298 0.196 0.387 1.00 0.00 O ATOM 675 CB ASN A 44 6.232 -2.165 0.678 1.00 0.00 C ATOM 676 CG ASN A 44 6.110 -3.678 0.481 1.00 0.00 C ATOM 677 OD1 ASN A 44 6.239 -4.200 -0.614 1.00 0.00 O ATOM 678 ND2 ASN A 44 5.854 -4.349 1.600 1.00 0.00 N ATOM 0 H ASN A 44 6.476 -2.113 3.238 1.00 0.00 H new ATOM 0 HA ASN A 44 8.352 -2.349 1.002 1.00 0.00 H new ATOM 0 HB2 ASN A 44 5.365 -1.795 1.224 1.00 0.00 H new ATOM 0 HB3 ASN A 44 6.234 -1.667 -0.292 1.00 0.00 H new ATOM 0 HD21 ASN A 44 5.754 -5.364 1.575 1.00 0.00 H new ATOM 0 HD22 ASN A 44 5.758 -3.849 2.484 1.00 0.00 H new ATOM 685 N SER A 45 7.220 0.394 2.366 1.00 0.00 N ATOM 686 CA SER A 45 7.340 1.841 2.413 1.00 0.00 C ATOM 687 C SER A 45 6.194 2.487 1.632 1.00 0.00 C ATOM 688 O SER A 45 6.362 2.860 0.472 1.00 0.00 O ATOM 689 CB SER A 45 8.688 2.300 1.855 1.00 0.00 C ATOM 690 OG SER A 45 9.222 3.401 2.585 1.00 0.00 O ATOM 0 H SER A 45 6.736 -0.020 3.163 1.00 0.00 H new ATOM 0 HA SER A 45 7.283 2.155 3.455 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.394 1.470 1.884 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.570 2.582 0.809 1.00 0.00 H new ATOM 0 HG SER A 45 10.084 3.663 2.198 1.00 0.00 H new ATOM 696 N GLY A 46 5.055 2.599 2.299 1.00 0.00 N ATOM 697 CA GLY A 46 3.882 3.193 1.681 1.00 0.00 C ATOM 698 C GLY A 46 3.777 2.795 0.208 1.00 0.00 C ATOM 699 O GLY A 46 4.153 3.564 -0.675 1.00 0.00 O ATOM 0 H GLY A 46 4.919 2.289 3.261 1.00 0.00 H new ATOM 0 HA2 GLY A 46 2.986 2.873 2.212 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.933 4.279 1.765 1.00 0.00 H new ATOM 703 N ALA A 47 3.263 1.594 -0.012 1.00 0.00 N ATOM 704 CA ALA A 47 3.103 1.084 -1.364 1.00 0.00 C ATOM 705 C ALA A 47 2.028 -0.004 -1.370 1.00 0.00 C ATOM 706 O ALA A 47 2.302 -1.154 -1.032 1.00 0.00 O ATOM 707 CB ALA A 47 4.451 0.575 -1.880 1.00 0.00 C ATOM 0 H ALA A 47 2.952 0.959 0.723 1.00 0.00 H new ATOM 0 HA ALA A 47 2.774 1.876 -2.037 1.00 0.00 H new ATOM 0 HB1 ALA A 47 4.332 0.192 -2.894 1.00 0.00 H new ATOM 0 HB2 ALA A 47 5.172 1.393 -1.883 1.00 0.00 H new ATOM 0 HB3 ALA A 47 4.811 -0.223 -1.231 1.00 0.00 H new ATOM 713 N VAL A 48 0.827 0.398 -1.759 1.00 0.00 N ATOM 714 CA VAL A 48 -0.291 -0.528 -1.814 1.00 0.00 C ATOM 715 C VAL A 48 -0.043 -1.555 -2.921 1.00 0.00 C ATOM 716 O VAL A 48 -0.002 -2.756 -2.661 1.00 0.00 O ATOM 717 CB VAL A 48 -1.601 0.242 -1.996 1.00 0.00 C ATOM 718 CG1 VAL A 48 -2.793 -0.714 -2.075 1.00 0.00 C ATOM 719 CG2 VAL A 48 -1.794 1.267 -0.876 1.00 0.00 C ATOM 0 H VAL A 48 0.604 1.353 -2.039 1.00 0.00 H new ATOM 0 HA VAL A 48 -0.379 -1.076 -0.876 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.543 0.783 -2.940 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.711 -0.141 -2.204 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.664 -1.388 -2.922 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.855 -1.295 -1.155 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.732 1.801 -1.029 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.820 0.755 0.086 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.967 1.977 -0.886 1.00 0.00 H new ATOM 729 N ASP A 49 0.116 -1.044 -4.133 1.00 0.00 N ATOM 730 CA ASP A 49 0.359 -1.901 -5.281 1.00 0.00 C ATOM 731 C ASP A 49 1.329 -3.016 -4.883 1.00 0.00 C ATOM 732 O ASP A 49 1.117 -4.179 -5.224 1.00 0.00 O ATOM 733 CB ASP A 49 0.988 -1.115 -6.432 1.00 0.00 C ATOM 734 CG ASP A 49 0.124 0.017 -6.991 1.00 0.00 C ATOM 735 OD1 ASP A 49 0.151 1.106 -6.379 1.00 0.00 O ATOM 736 OD2 ASP A 49 -0.544 -0.233 -8.018 1.00 0.00 O ATOM 0 H ASP A 49 0.081 -0.047 -4.345 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.598 -2.310 -5.605 1.00 0.00 H new ATOM 0 HB2 ASP A 49 1.934 -0.695 -6.091 1.00 0.00 H new ATOM 0 HB3 ASP A 49 1.220 -1.808 -7.241 1.00 0.00 H new ATOM 741 N ALA A 50 2.371 -2.621 -4.167 1.00 0.00 N ATOM 742 CA ALA A 50 3.375 -3.572 -3.720 1.00 0.00 C ATOM 743 C ALA A 50 2.834 -4.350 -2.519 1.00 0.00 C ATOM 744 O ALA A 50 2.739 -5.576 -2.560 1.00 0.00 O ATOM 745 CB ALA A 50 4.673 -2.831 -3.397 1.00 0.00 C ATOM 0 H ALA A 50 2.542 -1.656 -3.885 1.00 0.00 H new ATOM 0 HA ALA A 50 3.598 -4.292 -4.507 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.426 -3.545 -3.062 1.00 0.00 H new ATOM 0 HB2 ALA A 50 5.031 -2.318 -4.290 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.489 -2.101 -2.609 1.00 0.00 H new ATOM 751 N THR A 51 2.493 -3.606 -1.477 1.00 0.00 N ATOM 752 CA THR A 51 1.964 -4.211 -0.266 1.00 0.00 C ATOM 753 C THR A 51 0.922 -5.277 -0.614 1.00 0.00 C ATOM 754 O THR A 51 0.724 -6.226 0.143 1.00 0.00 O ATOM 755 CB THR A 51 1.415 -3.091 0.621 1.00 0.00 C ATOM 756 OG1 THR A 51 2.574 -2.365 1.020 1.00 0.00 O ATOM 757 CG2 THR A 51 0.833 -3.617 1.934 1.00 0.00 C ATOM 0 H THR A 51 2.573 -2.590 -1.446 1.00 0.00 H new ATOM 0 HA THR A 51 2.744 -4.732 0.289 1.00 0.00 H new ATOM 0 HB THR A 51 0.646 -2.541 0.078 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.923 -1.861 0.256 1.00 0.00 H new ATOM 0 HG21 THR A 51 0.457 -2.782 2.526 1.00 0.00 H new ATOM 0 HG22 THR A 51 0.016 -4.306 1.720 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.610 -4.138 2.494 1.00 0.00 H new ATOM 765 N ILE A 52 0.285 -5.084 -1.759 1.00 0.00 N ATOM 766 CA ILE A 52 -0.731 -6.017 -2.216 1.00 0.00 C ATOM 767 C ILE A 52 -0.066 -7.340 -2.601 1.00 0.00 C ATOM 768 O ILE A 52 -0.239 -8.348 -1.917 1.00 0.00 O ATOM 769 CB ILE A 52 -1.562 -5.396 -3.341 1.00 0.00 C ATOM 770 CG1 ILE A 52 -2.566 -4.383 -2.786 1.00 0.00 C ATOM 771 CG2 ILE A 52 -2.244 -6.478 -4.180 1.00 0.00 C ATOM 772 CD1 ILE A 52 -3.211 -3.576 -3.914 1.00 0.00 C ATOM 0 H ILE A 52 0.452 -4.296 -2.384 1.00 0.00 H new ATOM 0 HA ILE A 52 -1.436 -6.236 -1.414 1.00 0.00 H new ATOM 0 HB ILE A 52 -0.888 -4.852 -4.003 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -3.338 -4.904 -2.219 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.062 -3.709 -2.093 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -2.828 -6.010 -4.972 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.488 -7.127 -4.622 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -2.903 -7.070 -3.545 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -3.920 -2.864 -3.492 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -2.439 -3.037 -4.463 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -3.734 -4.251 -4.591 1.00 0.00 H new ATOM 784 N ASP A 53 0.680 -7.294 -3.695 1.00 0.00 N ATOM 785 CA ASP A 53 1.372 -8.477 -4.179 1.00 0.00 C ATOM 786 C ASP A 53 1.947 -9.248 -2.990 1.00 0.00 C ATOM 787 O ASP A 53 1.940 -10.478 -2.981 1.00 0.00 O ATOM 788 CB ASP A 53 2.531 -8.097 -5.103 1.00 0.00 C ATOM 789 CG ASP A 53 2.905 -9.158 -6.140 1.00 0.00 C ATOM 790 OD1 ASP A 53 1.982 -9.886 -6.565 1.00 0.00 O ATOM 791 OD2 ASP A 53 4.105 -9.216 -6.485 1.00 0.00 O ATOM 0 H ASP A 53 0.820 -6.456 -4.260 1.00 0.00 H new ATOM 0 HA ASP A 53 0.656 -9.085 -4.731 1.00 0.00 H new ATOM 0 HB2 ASP A 53 2.273 -7.175 -5.625 1.00 0.00 H new ATOM 0 HB3 ASP A 53 3.408 -7.883 -4.492 1.00 0.00 H new ATOM 796 N GLN A 54 2.433 -8.494 -2.015 1.00 0.00 N ATOM 797 CA GLN A 54 3.012 -9.091 -0.824 1.00 0.00 C ATOM 798 C GLN A 54 2.011 -10.046 -0.169 1.00 0.00 C ATOM 799 O GLN A 54 2.189 -11.262 -0.211 1.00 0.00 O ATOM 800 CB GLN A 54 3.469 -8.015 0.163 1.00 0.00 C ATOM 801 CG GLN A 54 4.946 -7.674 -0.043 1.00 0.00 C ATOM 802 CD GLN A 54 5.844 -8.621 0.756 1.00 0.00 C ATOM 803 OE1 GLN A 54 5.546 -9.003 1.876 1.00 0.00 O ATOM 804 NE2 GLN A 54 6.957 -8.976 0.120 1.00 0.00 N ATOM 0 H GLN A 54 2.438 -7.474 -2.026 1.00 0.00 H new ATOM 0 HA GLN A 54 3.892 -9.663 -1.119 1.00 0.00 H new ATOM 0 HB2 GLN A 54 2.864 -7.118 0.034 1.00 0.00 H new ATOM 0 HB3 GLN A 54 3.311 -8.362 1.184 1.00 0.00 H new ATOM 0 HG2 GLN A 54 5.194 -7.740 -1.102 1.00 0.00 H new ATOM 0 HG3 GLN A 54 5.132 -6.645 0.265 1.00 0.00 H new ATOM 0 HE21 GLN A 54 7.145 -8.619 -0.817 1.00 0.00 H new ATOM 0 HE22 GLN A 54 7.623 -9.605 0.569 1.00 0.00 H new ATOM 813 N LEU A 55 0.980 -9.458 0.420 1.00 0.00 N ATOM 814 CA LEU A 55 -0.049 -10.241 1.083 1.00 0.00 C ATOM 815 C LEU A 55 -0.587 -11.294 0.112 1.00 0.00 C ATOM 816 O LEU A 55 -0.949 -12.395 0.522 1.00 0.00 O ATOM 817 CB LEU A 55 -1.130 -9.326 1.660 1.00 0.00 C ATOM 818 CG LEU A 55 -0.642 -8.215 2.592 1.00 0.00 C ATOM 819 CD1 LEU A 55 -1.737 -7.171 2.822 1.00 0.00 C ATOM 820 CD2 LEU A 55 -0.118 -8.795 3.907 1.00 0.00 C ATOM 0 H LEU A 55 0.835 -8.449 0.452 1.00 0.00 H new ATOM 0 HA LEU A 55 0.369 -10.777 1.935 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -1.669 -8.867 0.832 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -1.846 -9.941 2.205 1.00 0.00 H new ATOM 0 HG LEU A 55 0.192 -7.705 2.109 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -1.364 -6.393 3.488 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -2.022 -6.727 1.868 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -2.606 -7.649 3.274 1.00 0.00 H new ATOM 0 HD21 LEU A 55 0.223 -7.985 4.552 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -0.916 -9.345 4.406 1.00 0.00 H new ATOM 0 HD23 LEU A 55 0.713 -9.469 3.702 1.00 0.00 H new ATOM 832 N LEU A 56 -0.624 -10.917 -1.158 1.00 0.00 N ATOM 833 CA LEU A 56 -1.112 -11.814 -2.191 1.00 0.00 C ATOM 834 C LEU A 56 -0.360 -13.144 -2.103 1.00 0.00 C ATOM 835 O LEU A 56 -0.935 -14.162 -1.721 1.00 0.00 O ATOM 836 CB LEU A 56 -1.024 -11.148 -3.566 1.00 0.00 C ATOM 837 CG LEU A 56 -2.313 -10.509 -4.085 1.00 0.00 C ATOM 838 CD1 LEU A 56 -2.026 -9.571 -5.260 1.00 0.00 C ATOM 839 CD2 LEU A 56 -3.349 -11.576 -4.444 1.00 0.00 C ATOM 0 H LEU A 56 -0.324 -10.002 -1.495 1.00 0.00 H new ATOM 0 HA LEU A 56 -2.168 -12.033 -2.036 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.251 -10.380 -3.527 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -0.695 -11.895 -4.289 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.739 -9.903 -3.285 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -2.959 -9.130 -5.610 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.349 -8.780 -4.937 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.564 -10.134 -6.071 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -4.256 -11.094 -4.810 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -2.946 -12.228 -5.219 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.584 -12.167 -3.559 1.00 0.00 H new