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 176:sc= -7.7! (180deg=-7.94!) 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 -133:sc= -0.814 (180deg=-5.3!) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 MET CE :methyl 153:sc= 0 (180deg=-0.166) USER MOD Single : A 34 TYR OH : rot 180:sc= -0.0218 USER MOD Single : A 39 CYS SG : rot 88:sc= -0.0621 USER MOD Single : A 44 ASN : amide:sc= -1.56 K(o=-1.6,f=-3!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 75:sc= -0.0364 USER MOD Single : A 54 GLN : amide:sc= -0.0216 X(o=-0.022,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 304 N ALA A 21 -7.014 2.727 3.718 1.00 0.00 N ATOM 305 CA ALA A 21 -6.202 1.705 3.081 1.00 0.00 C ATOM 306 C ALA A 21 -6.359 0.387 3.841 1.00 0.00 C ATOM 307 O ALA A 21 -6.679 -0.642 3.248 1.00 0.00 O ATOM 308 CB ALA A 21 -4.747 2.173 3.020 1.00 0.00 C ATOM 0 HA ALA A 21 -6.533 1.536 2.056 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.138 1.406 2.542 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.686 3.096 2.444 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.379 2.351 4.031 1.00 0.00 H new ATOM 314 N MET A 22 -6.128 0.461 5.144 1.00 0.00 N ATOM 315 CA MET A 22 -6.240 -0.713 5.992 1.00 0.00 C ATOM 316 C MET A 22 -7.549 -1.459 5.726 1.00 0.00 C ATOM 317 O MET A 22 -7.554 -2.680 5.580 1.00 0.00 O ATOM 318 CB MET A 22 -6.183 -0.290 7.461 1.00 0.00 C ATOM 319 CG MET A 22 -4.850 0.389 7.784 1.00 0.00 C ATOM 320 SD MET A 22 -3.496 -0.701 7.381 1.00 0.00 S ATOM 321 CE MET A 22 -3.608 -1.851 8.742 1.00 0.00 C ATOM 0 H MET A 22 -5.864 1.316 5.633 1.00 0.00 H new ATOM 0 HA MET A 22 -5.410 -1.382 5.765 1.00 0.00 H new ATOM 0 HB2 MET A 22 -7.005 0.392 7.679 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.315 -1.163 8.100 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.760 1.318 7.221 1.00 0.00 H new ATOM 0 HG3 MET A 22 -4.813 0.652 8.841 1.00 0.00 H new ATOM 0 HE1 MET A 22 -2.874 -2.646 8.608 1.00 0.00 H new ATOM 0 HE2 MET A 22 -3.410 -1.328 9.678 1.00 0.00 H new ATOM 0 HE3 MET A 22 -4.609 -2.282 8.772 1.00 0.00 H new ATOM 331 N ASP A 23 -8.629 -0.693 5.672 1.00 0.00 N ATOM 332 CA ASP A 23 -9.941 -1.265 5.426 1.00 0.00 C ATOM 333 C ASP A 23 -9.880 -2.157 4.184 1.00 0.00 C ATOM 334 O ASP A 23 -10.350 -3.293 4.208 1.00 0.00 O ATOM 335 CB ASP A 23 -10.981 -0.171 5.172 1.00 0.00 C ATOM 336 CG ASP A 23 -12.321 -0.376 5.880 1.00 0.00 C ATOM 337 OD1 ASP A 23 -12.406 -1.343 6.667 1.00 0.00 O ATOM 338 OD2 ASP A 23 -13.232 0.440 5.618 1.00 0.00 O ATOM 0 H ASP A 23 -8.622 0.320 5.795 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.229 -1.838 6.307 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.564 0.786 5.486 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.161 -0.104 4.099 1.00 0.00 H new ATOM 343 N ASP A 24 -9.296 -1.608 3.129 1.00 0.00 N ATOM 344 CA ASP A 24 -9.167 -2.339 1.881 1.00 0.00 C ATOM 345 C ASP A 24 -8.529 -3.702 2.157 1.00 0.00 C ATOM 346 O ASP A 24 -9.094 -4.738 1.809 1.00 0.00 O ATOM 347 CB ASP A 24 -8.271 -1.589 0.893 1.00 0.00 C ATOM 348 CG ASP A 24 -8.188 -2.209 -0.504 1.00 0.00 C ATOM 349 OD1 ASP A 24 -9.160 -2.021 -1.267 1.00 0.00 O ATOM 350 OD2 ASP A 24 -7.154 -2.856 -0.777 1.00 0.00 O ATOM 0 H ASP A 24 -8.907 -0.665 3.113 1.00 0.00 H new ATOM 0 HA ASP A 24 -10.163 -2.451 1.452 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -8.636 -0.566 0.799 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.265 -1.532 1.309 1.00 0.00 H new ATOM 355 N PHE A 25 -7.360 -3.658 2.778 1.00 0.00 N ATOM 356 CA PHE A 25 -6.639 -4.876 3.105 1.00 0.00 C ATOM 357 C PHE A 25 -7.457 -5.762 4.047 1.00 0.00 C ATOM 358 O PHE A 25 -7.471 -6.983 3.901 1.00 0.00 O ATOM 359 CB PHE A 25 -5.348 -4.457 3.812 1.00 0.00 C ATOM 360 CG PHE A 25 -4.352 -3.728 2.907 1.00 0.00 C ATOM 361 CD1 PHE A 25 -3.934 -4.307 1.750 1.00 0.00 C ATOM 362 CD2 PHE A 25 -3.886 -2.500 3.261 1.00 0.00 C ATOM 363 CE1 PHE A 25 -3.010 -3.630 0.911 1.00 0.00 C ATOM 364 CE2 PHE A 25 -2.962 -1.823 2.422 1.00 0.00 C ATOM 365 CZ PHE A 25 -2.543 -2.402 1.265 1.00 0.00 C ATOM 0 H PHE A 25 -6.894 -2.797 3.064 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.439 -5.444 2.197 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -5.600 -3.811 4.653 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.867 -5.344 4.224 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.305 -5.282 1.469 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.219 -2.040 4.180 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.678 -4.090 -0.008 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.592 -0.848 2.703 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.840 -1.887 0.627 1.00 0.00 H new ATOM 375 N LYS A 26 -8.120 -5.112 4.992 1.00 0.00 N ATOM 376 CA LYS A 26 -8.939 -5.825 5.957 1.00 0.00 C ATOM 377 C LYS A 26 -9.966 -6.681 5.214 1.00 0.00 C ATOM 378 O LYS A 26 -10.273 -7.795 5.637 1.00 0.00 O ATOM 379 CB LYS A 26 -9.561 -4.848 6.958 1.00 0.00 C ATOM 380 CG LYS A 26 -8.625 -4.609 8.144 1.00 0.00 C ATOM 381 CD LYS A 26 -8.308 -5.920 8.866 1.00 0.00 C ATOM 382 CE LYS A 26 -8.068 -5.682 10.358 1.00 0.00 C ATOM 383 NZ LYS A 26 -9.095 -6.376 11.166 1.00 0.00 N ATOM 0 H LYS A 26 -8.107 -4.099 5.110 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.326 -6.504 6.549 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -9.775 -3.901 6.462 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.512 -5.243 7.315 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.700 -4.149 7.795 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.086 -3.909 8.840 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.133 -6.620 8.734 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.425 -6.380 8.421 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.076 -6.040 10.634 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.091 -4.613 10.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.917 -6.204 12.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.037 -6.015 10.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.054 -7.398 10.977 1.00 0.00 H new ATOM 397 N THR A 27 -10.469 -6.129 4.120 1.00 0.00 N ATOM 398 CA THR A 27 -11.456 -6.829 3.315 1.00 0.00 C ATOM 399 C THR A 27 -10.767 -7.790 2.344 1.00 0.00 C ATOM 400 O THR A 27 -11.269 -8.883 2.085 1.00 0.00 O ATOM 401 CB THR A 27 -12.325 -5.781 2.617 1.00 0.00 C ATOM 402 OG1 THR A 27 -13.579 -5.867 3.290 1.00 0.00 O ATOM 403 CG2 THR A 27 -12.652 -6.159 1.171 1.00 0.00 C ATOM 0 H THR A 27 -10.212 -5.205 3.772 1.00 0.00 H new ATOM 0 HA THR A 27 -12.103 -7.450 3.934 1.00 0.00 H new ATOM 0 HB THR A 27 -11.815 -4.818 2.633 1.00 0.00 H new ATOM 0 HG1 THR A 27 -14.204 -5.219 2.902 1.00 0.00 H new ATOM 0 HG21 THR A 27 -13.271 -5.381 0.723 1.00 0.00 H new ATOM 0 HG22 THR A 27 -11.727 -6.259 0.603 1.00 0.00 H new ATOM 0 HG23 THR A 27 -13.192 -7.106 1.156 1.00 0.00 H new ATOM 411 N MET A 28 -9.626 -7.348 1.833 1.00 0.00 N ATOM 412 CA MET A 28 -8.863 -8.156 0.897 1.00 0.00 C ATOM 413 C MET A 28 -8.350 -9.433 1.565 1.00 0.00 C ATOM 414 O MET A 28 -8.497 -10.525 1.020 1.00 0.00 O ATOM 415 CB MET A 28 -7.679 -7.344 0.370 1.00 0.00 C ATOM 416 CG MET A 28 -8.157 -6.093 -0.369 1.00 0.00 C ATOM 417 SD MET A 28 -7.717 -6.198 -2.096 1.00 0.00 S ATOM 418 CE MET A 28 -5.956 -6.451 -1.953 1.00 0.00 C ATOM 0 H MET A 28 -9.212 -6.441 2.050 1.00 0.00 H new ATOM 0 HA MET A 28 -9.517 -8.439 0.072 1.00 0.00 H new ATOM 0 HB2 MET A 28 -7.033 -7.056 1.199 1.00 0.00 H new ATOM 0 HB3 MET A 28 -7.081 -7.960 -0.301 1.00 0.00 H new ATOM 0 HG2 MET A 28 -9.237 -5.990 -0.266 1.00 0.00 H new ATOM 0 HG3 MET A 28 -7.709 -5.204 0.076 1.00 0.00 H new ATOM 0 HE1 MET A 28 -5.436 -5.783 -2.640 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.640 -6.239 -0.932 1.00 0.00 H new ATOM 0 HE3 MET A 28 -5.716 -7.485 -2.200 1.00 0.00 H new ATOM 428 N PHE A 29 -7.760 -9.253 2.738 1.00 0.00 N ATOM 429 CA PHE A 29 -7.224 -10.377 3.487 1.00 0.00 C ATOM 430 C PHE A 29 -7.660 -10.317 4.952 1.00 0.00 C ATOM 431 O PHE A 29 -7.091 -9.565 5.742 1.00 0.00 O ATOM 432 CB PHE A 29 -5.699 -10.276 3.416 1.00 0.00 C ATOM 433 CG PHE A 29 -5.147 -10.193 1.991 1.00 0.00 C ATOM 434 CD1 PHE A 29 -5.097 -8.995 1.349 1.00 0.00 C ATOM 435 CD2 PHE A 29 -4.705 -11.318 1.367 1.00 0.00 C ATOM 436 CE1 PHE A 29 -4.584 -8.919 0.027 1.00 0.00 C ATOM 437 CE2 PHE A 29 -4.193 -11.241 0.045 1.00 0.00 C ATOM 438 CZ PHE A 29 -4.143 -10.043 -0.597 1.00 0.00 C ATOM 0 H PHE A 29 -7.641 -8.345 3.188 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.589 -11.313 3.065 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.377 -9.395 3.971 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.264 -11.143 3.913 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -5.447 -8.102 1.845 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -4.744 -12.269 1.877 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.544 -7.968 -0.483 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.843 -12.134 -0.451 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.753 -9.985 -1.602 1.00 0.00 H new ATOM 448 N PRO A 30 -8.691 -11.140 5.279 1.00 0.00 N ATOM 449 CA PRO A 30 -9.210 -11.188 6.636 1.00 0.00 C ATOM 450 C PRO A 30 -8.260 -11.954 7.559 1.00 0.00 C ATOM 451 O PRO A 30 -8.104 -11.600 8.727 1.00 0.00 O ATOM 452 CB PRO A 30 -10.575 -11.844 6.512 1.00 0.00 C ATOM 453 CG PRO A 30 -10.575 -12.557 5.170 1.00 0.00 C ATOM 454 CD PRO A 30 -9.389 -12.044 4.370 1.00 0.00 C ATOM 0 HA PRO A 30 -9.297 -10.200 7.088 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.746 -12.547 7.327 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -11.371 -11.101 6.559 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.503 -13.635 5.311 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -11.506 -12.367 4.637 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -8.743 -12.862 4.052 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -9.714 -11.525 3.468 1.00 0.00 H new ATOM 462 N ASN A 31 -7.650 -12.989 7.001 1.00 0.00 N ATOM 463 CA ASN A 31 -6.720 -13.808 7.759 1.00 0.00 C ATOM 464 C ASN A 31 -5.522 -12.955 8.179 1.00 0.00 C ATOM 465 O ASN A 31 -4.833 -13.279 9.146 1.00 0.00 O ATOM 466 CB ASN A 31 -6.199 -14.974 6.917 1.00 0.00 C ATOM 467 CG ASN A 31 -7.171 -16.155 6.953 1.00 0.00 C ATOM 468 OD1 ASN A 31 -7.908 -16.415 6.015 1.00 0.00 O ATOM 469 ND2 ASN A 31 -7.133 -16.853 8.084 1.00 0.00 N ATOM 0 H ASN A 31 -7.782 -13.279 6.032 1.00 0.00 H new ATOM 0 HA ASN A 31 -7.247 -14.200 8.629 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -6.056 -14.648 5.887 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.224 -15.289 7.290 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.744 -17.660 8.206 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.492 -16.581 8.830 1.00 0.00 H new ATOM 476 N MET A 32 -5.309 -11.882 7.432 1.00 0.00 N ATOM 477 CA MET A 32 -4.205 -10.980 7.715 1.00 0.00 C ATOM 478 C MET A 32 -4.435 -10.227 9.027 1.00 0.00 C ATOM 479 O MET A 32 -5.555 -10.185 9.535 1.00 0.00 O ATOM 480 CB MET A 32 -4.059 -9.977 6.569 1.00 0.00 C ATOM 481 CG MET A 32 -2.825 -10.290 5.720 1.00 0.00 C ATOM 482 SD MET A 32 -2.934 -11.950 5.073 1.00 0.00 S ATOM 483 CE MET A 32 -1.367 -12.056 4.226 1.00 0.00 C ATOM 0 H MET A 32 -5.882 -11.617 6.631 1.00 0.00 H new ATOM 0 HA MET A 32 -3.294 -11.570 7.812 1.00 0.00 H new ATOM 0 HB2 MET A 32 -4.951 -10.002 5.943 1.00 0.00 H new ATOM 0 HB3 MET A 32 -3.981 -8.967 6.972 1.00 0.00 H new ATOM 0 HG2 MET A 32 -2.747 -9.576 4.900 1.00 0.00 H new ATOM 0 HG3 MET A 32 -1.923 -10.184 6.322 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.047 -13.097 4.182 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.473 -11.665 3.214 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.622 -11.470 4.764 1.00 0.00 H new ATOM 493 N ASP A 33 -3.357 -9.650 9.538 1.00 0.00 N ATOM 494 CA ASP A 33 -3.427 -8.901 10.781 1.00 0.00 C ATOM 495 C ASP A 33 -3.055 -7.441 10.513 1.00 0.00 C ATOM 496 O ASP A 33 -2.180 -7.160 9.695 1.00 0.00 O ATOM 497 CB ASP A 33 -2.446 -9.457 11.815 1.00 0.00 C ATOM 498 CG ASP A 33 -3.078 -9.882 13.142 1.00 0.00 C ATOM 499 OD1 ASP A 33 -4.294 -9.639 13.295 1.00 0.00 O ATOM 500 OD2 ASP A 33 -2.331 -10.442 13.973 1.00 0.00 O ATOM 0 H ASP A 33 -2.430 -9.686 9.114 1.00 0.00 H new ATOM 0 HA ASP A 33 -4.443 -8.983 11.168 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -1.933 -10.316 11.382 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -1.687 -8.701 12.017 1.00 0.00 H new ATOM 505 N TYR A 34 -3.738 -6.551 11.217 1.00 0.00 N ATOM 506 CA TYR A 34 -3.490 -5.127 11.066 1.00 0.00 C ATOM 507 C TYR A 34 -2.000 -4.812 11.212 1.00 0.00 C ATOM 508 O TYR A 34 -1.502 -3.858 10.614 1.00 0.00 O ATOM 509 CB TYR A 34 -4.257 -4.442 12.198 1.00 0.00 C ATOM 510 CG TYR A 34 -4.536 -2.958 11.953 1.00 0.00 C ATOM 511 CD1 TYR A 34 -5.502 -2.579 11.043 1.00 0.00 C ATOM 512 CD2 TYR A 34 -3.822 -1.999 12.641 1.00 0.00 C ATOM 513 CE1 TYR A 34 -5.765 -1.182 10.811 1.00 0.00 C ATOM 514 CE2 TYR A 34 -4.085 -0.602 12.409 1.00 0.00 C ATOM 515 CZ TYR A 34 -5.043 -0.263 11.506 1.00 0.00 C ATOM 516 OH TYR A 34 -5.291 1.056 11.288 1.00 0.00 O ATOM 0 H TYR A 34 -4.463 -6.788 11.894 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.806 -4.785 10.081 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -5.205 -4.960 12.346 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -3.689 -4.546 13.123 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -6.061 -3.330 10.505 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -3.066 -2.295 13.353 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -6.518 -0.872 10.102 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -3.533 0.159 12.941 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.702 1.597 11.854 1.00 0.00 H new ATOM 526 N ASP A 35 -1.329 -5.630 12.009 1.00 0.00 N ATOM 527 CA ASP A 35 0.094 -5.450 12.241 1.00 0.00 C ATOM 528 C ASP A 35 0.873 -5.972 11.033 1.00 0.00 C ATOM 529 O ASP A 35 1.903 -5.410 10.665 1.00 0.00 O ATOM 530 CB ASP A 35 0.554 -6.232 13.474 1.00 0.00 C ATOM 531 CG ASP A 35 0.831 -5.379 14.714 1.00 0.00 C ATOM 532 OD1 ASP A 35 0.857 -4.139 14.556 1.00 0.00 O ATOM 533 OD2 ASP A 35 1.011 -5.987 15.791 1.00 0.00 O ATOM 0 H ASP A 35 -1.745 -6.420 12.503 1.00 0.00 H new ATOM 0 HA ASP A 35 0.279 -4.387 12.398 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.208 -6.971 13.722 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.460 -6.782 13.220 1.00 0.00 H new ATOM 538 N ILE A 36 0.351 -7.041 10.448 1.00 0.00 N ATOM 539 CA ILE A 36 0.985 -7.644 9.289 1.00 0.00 C ATOM 540 C ILE A 36 0.788 -6.735 8.074 1.00 0.00 C ATOM 541 O ILE A 36 1.749 -6.399 7.384 1.00 0.00 O ATOM 542 CB ILE A 36 0.472 -9.070 9.079 1.00 0.00 C ATOM 543 CG1 ILE A 36 0.687 -9.920 10.333 1.00 0.00 C ATOM 544 CG2 ILE A 36 1.107 -9.705 7.841 1.00 0.00 C ATOM 545 CD1 ILE A 36 2.029 -9.596 10.992 1.00 0.00 C ATOM 0 H ILE A 36 -0.504 -7.504 10.756 1.00 0.00 H new ATOM 0 HA ILE A 36 2.059 -7.736 9.448 1.00 0.00 H new ATOM 0 HB ILE A 36 -0.602 -9.023 8.901 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -0.122 -9.741 11.041 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.653 -10.977 10.070 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.725 -10.718 7.715 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.860 -9.112 6.961 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.190 -9.738 7.964 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.157 -10.214 11.881 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.838 -9.799 10.290 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.050 -8.544 11.276 1.00 0.00 H new ATOM 557 N ILE A 37 -0.464 -6.363 7.850 1.00 0.00 N ATOM 558 CA ILE A 37 -0.799 -5.500 6.731 1.00 0.00 C ATOM 559 C ILE A 37 0.123 -4.279 6.740 1.00 0.00 C ATOM 560 O ILE A 37 0.804 -4.003 5.754 1.00 0.00 O ATOM 561 CB ILE A 37 -2.287 -5.146 6.754 1.00 0.00 C ATOM 562 CG1 ILE A 37 -3.145 -6.358 6.384 1.00 0.00 C ATOM 563 CG2 ILE A 37 -2.579 -3.942 5.856 1.00 0.00 C ATOM 564 CD1 ILE A 37 -4.335 -6.499 7.334 1.00 0.00 C ATOM 0 H ILE A 37 -1.258 -6.644 8.425 1.00 0.00 H new ATOM 0 HA ILE A 37 -0.633 -6.019 5.787 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.554 -4.861 7.772 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.503 -6.255 5.360 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.538 -7.262 6.420 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -3.644 -3.712 5.891 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -2.010 -3.081 6.206 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.291 -4.175 4.831 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -4.928 -7.368 7.048 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.973 -6.626 8.354 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -4.954 -5.603 7.278 1.00 0.00 H new ATOM 576 N GLU A 38 0.115 -3.579 7.866 1.00 0.00 N ATOM 577 CA GLU A 38 0.942 -2.394 8.016 1.00 0.00 C ATOM 578 C GLU A 38 2.420 -2.754 7.854 1.00 0.00 C ATOM 579 O GLU A 38 3.164 -2.048 7.175 1.00 0.00 O ATOM 580 CB GLU A 38 0.688 -1.716 9.364 1.00 0.00 C ATOM 581 CG GLU A 38 -0.715 -1.107 9.416 1.00 0.00 C ATOM 582 CD GLU A 38 -0.679 0.301 10.013 1.00 0.00 C ATOM 583 OE1 GLU A 38 0.106 0.494 10.967 1.00 0.00 O ATOM 584 OE2 GLU A 38 -1.438 1.154 9.503 1.00 0.00 O ATOM 0 H GLU A 38 -0.451 -3.810 8.682 1.00 0.00 H new ATOM 0 HA GLU A 38 0.673 -1.685 7.233 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.803 -2.443 10.168 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.433 -0.937 9.530 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -1.137 -1.069 8.412 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.369 -1.742 10.013 1.00 0.00 H new ATOM 591 N CYS A 39 2.802 -3.853 8.489 1.00 0.00 N ATOM 592 CA CYS A 39 4.178 -4.315 8.423 1.00 0.00 C ATOM 593 C CYS A 39 4.646 -4.224 6.969 1.00 0.00 C ATOM 594 O CYS A 39 5.693 -3.644 6.686 1.00 0.00 O ATOM 595 CB CYS A 39 4.326 -5.732 8.982 1.00 0.00 C ATOM 596 SG CYS A 39 4.977 -5.665 10.691 1.00 0.00 S ATOM 0 H CYS A 39 2.183 -4.436 9.051 1.00 0.00 H new ATOM 0 HA CYS A 39 4.808 -3.681 9.047 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.361 -6.239 8.971 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.998 -6.313 8.350 1.00 0.00 H new ATOM 0 HG CYS A 39 3.989 -5.542 11.527 1.00 0.00 H new ATOM 602 N VAL A 40 3.848 -4.806 6.086 1.00 0.00 N ATOM 603 CA VAL A 40 4.168 -4.797 4.669 1.00 0.00 C ATOM 604 C VAL A 40 4.203 -3.352 4.167 1.00 0.00 C ATOM 605 O VAL A 40 5.154 -2.946 3.501 1.00 0.00 O ATOM 606 CB VAL A 40 3.174 -5.672 3.903 1.00 0.00 C ATOM 607 CG1 VAL A 40 3.629 -5.883 2.457 1.00 0.00 C ATOM 608 CG2 VAL A 40 2.962 -7.011 4.612 1.00 0.00 C ATOM 0 H VAL A 40 2.981 -5.287 6.325 1.00 0.00 H new ATOM 0 HA VAL A 40 5.156 -5.224 4.498 1.00 0.00 H new ATOM 0 HB VAL A 40 2.217 -5.150 3.880 1.00 0.00 H new ATOM 0 HG11 VAL A 40 2.905 -6.508 1.935 1.00 0.00 H new ATOM 0 HG12 VAL A 40 3.704 -4.919 1.955 1.00 0.00 H new ATOM 0 HG13 VAL A 40 4.603 -6.373 2.450 1.00 0.00 H new ATOM 0 HG21 VAL A 40 2.251 -7.614 4.047 1.00 0.00 H new ATOM 0 HG22 VAL A 40 3.912 -7.541 4.681 1.00 0.00 H new ATOM 0 HG23 VAL A 40 2.571 -6.834 5.614 1.00 0.00 H new ATOM 618 N LEU A 41 3.155 -2.616 4.506 1.00 0.00 N ATOM 619 CA LEU A 41 3.054 -1.225 4.098 1.00 0.00 C ATOM 620 C LEU A 41 4.390 -0.524 4.356 1.00 0.00 C ATOM 621 O LEU A 41 4.946 0.107 3.459 1.00 0.00 O ATOM 622 CB LEU A 41 1.864 -0.551 4.783 1.00 0.00 C ATOM 623 CG LEU A 41 0.484 -0.887 4.213 1.00 0.00 C ATOM 624 CD1 LEU A 41 -0.622 -0.195 5.012 1.00 0.00 C ATOM 625 CD2 LEU A 41 0.409 -0.552 2.722 1.00 0.00 C ATOM 0 H LEU A 41 2.368 -2.957 5.059 1.00 0.00 H new ATOM 0 HA LEU A 41 2.858 -1.155 3.028 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.876 -0.823 5.838 1.00 0.00 H new ATOM 0 HB3 LEU A 41 2.004 0.529 4.731 1.00 0.00 H new ATOM 0 HG LEU A 41 0.328 -1.961 4.309 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.592 -0.450 4.586 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -0.583 -0.526 6.050 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.480 0.885 4.970 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.582 -0.801 2.343 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.596 0.512 2.578 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.160 -1.129 2.181 1.00 0.00 H new ATOM 637 N ARG A 42 4.865 -0.660 5.585 1.00 0.00 N ATOM 638 CA ARG A 42 6.124 -0.047 5.972 1.00 0.00 C ATOM 639 C ARG A 42 7.297 -0.805 5.346 1.00 0.00 C ATOM 640 O ARG A 42 8.208 -0.195 4.788 1.00 0.00 O ATOM 641 CB ARG A 42 6.287 -0.036 7.493 1.00 0.00 C ATOM 642 CG ARG A 42 5.031 0.511 8.175 1.00 0.00 C ATOM 643 CD ARG A 42 5.397 1.430 9.342 1.00 0.00 C ATOM 644 NE ARG A 42 4.194 1.722 10.153 1.00 0.00 N ATOM 645 CZ ARG A 42 3.674 0.879 11.055 1.00 0.00 C ATOM 646 NH1 ARG A 42 4.248 -0.313 11.267 1.00 0.00 N ATOM 647 NH2 ARG A 42 2.579 1.228 11.745 1.00 0.00 N ATOM 0 H ARG A 42 4.401 -1.186 6.326 1.00 0.00 H new ATOM 0 HA ARG A 42 6.117 0.982 5.612 1.00 0.00 H new ATOM 0 HB2 ARG A 42 6.487 -1.047 7.848 1.00 0.00 H new ATOM 0 HB3 ARG A 42 7.148 0.574 7.766 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.429 1.059 7.450 1.00 0.00 H new ATOM 0 HG3 ARG A 42 4.420 -0.316 8.536 1.00 0.00 H new ATOM 0 HD2 ARG A 42 6.158 0.958 9.963 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.825 2.358 8.964 1.00 0.00 H new ATOM 0 HE ARG A 42 3.732 2.621 10.017 1.00 0.00 H new ATOM 0 HH11 ARG A 42 5.081 -0.579 10.742 1.00 0.00 H new ATOM 0 HH12 ARG A 42 3.852 -0.955 11.954 1.00 0.00 H new ATOM 0 HH21 ARG A 42 2.142 2.135 11.583 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.183 0.586 12.432 1.00 0.00 H new ATOM 661 N ALA A 43 7.237 -2.123 5.460 1.00 0.00 N ATOM 662 CA ALA A 43 8.283 -2.971 4.913 1.00 0.00 C ATOM 663 C ALA A 43 8.546 -2.573 3.459 1.00 0.00 C ATOM 664 O ALA A 43 9.695 -2.539 3.019 1.00 0.00 O ATOM 665 CB ALA A 43 7.875 -4.439 5.050 1.00 0.00 C ATOM 0 H ALA A 43 6.480 -2.625 5.923 1.00 0.00 H new ATOM 0 HA ALA A 43 9.213 -2.838 5.466 1.00 0.00 H new ATOM 0 HB1 ALA A 43 8.660 -5.075 4.640 1.00 0.00 H new ATOM 0 HB2 ALA A 43 7.727 -4.679 6.103 1.00 0.00 H new ATOM 0 HB3 ALA A 43 6.947 -4.611 4.505 1.00 0.00 H new ATOM 671 N ASN A 44 7.464 -2.282 2.753 1.00 0.00 N ATOM 672 CA ASN A 44 7.563 -1.887 1.358 1.00 0.00 C ATOM 673 C ASN A 44 7.797 -0.378 1.275 1.00 0.00 C ATOM 674 O ASN A 44 8.327 0.118 0.282 1.00 0.00 O ATOM 675 CB ASN A 44 6.273 -2.209 0.601 1.00 0.00 C ATOM 676 CG ASN A 44 6.167 -3.707 0.310 1.00 0.00 C ATOM 677 OD1 ASN A 44 6.121 -4.142 -0.829 1.00 0.00 O ATOM 678 ND2 ASN A 44 6.131 -4.469 1.399 1.00 0.00 N ATOM 0 H ASN A 44 6.513 -2.312 3.121 1.00 0.00 H new ATOM 0 HA ASN A 44 8.390 -2.437 0.910 1.00 0.00 H new ATOM 0 HB2 ASN A 44 5.413 -1.887 1.188 1.00 0.00 H new ATOM 0 HB3 ASN A 44 6.247 -1.650 -0.335 1.00 0.00 H new ATOM 0 HD21 ASN A 44 6.061 -5.483 1.310 1.00 0.00 H new ATOM 0 HD22 ASN A 44 6.174 -4.040 2.323 1.00 0.00 H new ATOM 685 N SER A 45 7.389 0.311 2.330 1.00 0.00 N ATOM 686 CA SER A 45 7.547 1.754 2.389 1.00 0.00 C ATOM 687 C SER A 45 6.395 2.438 1.650 1.00 0.00 C ATOM 688 O SER A 45 6.532 2.807 0.485 1.00 0.00 O ATOM 689 CB SER A 45 8.889 2.186 1.794 1.00 0.00 C ATOM 690 OG SER A 45 9.547 3.155 2.606 1.00 0.00 O ATOM 0 H SER A 45 6.949 -0.104 3.151 1.00 0.00 H new ATOM 0 HA SER A 45 7.529 2.057 3.436 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.532 1.313 1.678 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.728 2.597 0.798 1.00 0.00 H new ATOM 0 HG SER A 45 10.400 3.403 2.193 1.00 0.00 H new ATOM 696 N GLY A 46 5.285 2.585 2.359 1.00 0.00 N ATOM 697 CA GLY A 46 4.109 3.217 1.785 1.00 0.00 C ATOM 698 C GLY A 46 3.936 2.822 0.317 1.00 0.00 C ATOM 699 O GLY A 46 4.095 3.652 -0.576 1.00 0.00 O ATOM 0 H GLY A 46 5.175 2.277 3.325 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.223 2.927 2.350 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.198 4.300 1.866 1.00 0.00 H new ATOM 703 N ALA A 47 3.611 1.553 0.113 1.00 0.00 N ATOM 704 CA ALA A 47 3.414 1.038 -1.231 1.00 0.00 C ATOM 705 C ALA A 47 2.303 -0.014 -1.212 1.00 0.00 C ATOM 706 O ALA A 47 2.539 -1.165 -0.849 1.00 0.00 O ATOM 707 CB ALA A 47 4.735 0.480 -1.763 1.00 0.00 C ATOM 0 H ALA A 47 3.479 0.867 0.856 1.00 0.00 H new ATOM 0 HA ALA A 47 3.102 1.836 -1.905 1.00 0.00 H new ATOM 0 HB1 ALA A 47 4.587 0.094 -2.771 1.00 0.00 H new ATOM 0 HB2 ALA A 47 5.483 1.273 -1.784 1.00 0.00 H new ATOM 0 HB3 ALA A 47 5.078 -0.325 -1.113 1.00 0.00 H new ATOM 713 N VAL A 48 1.114 0.420 -1.605 1.00 0.00 N ATOM 714 CA VAL A 48 -0.034 -0.470 -1.638 1.00 0.00 C ATOM 715 C VAL A 48 0.150 -1.493 -2.760 1.00 0.00 C ATOM 716 O VAL A 48 0.194 -2.696 -2.508 1.00 0.00 O ATOM 717 CB VAL A 48 -1.323 0.343 -1.776 1.00 0.00 C ATOM 718 CG1 VAL A 48 -2.544 -0.574 -1.856 1.00 0.00 C ATOM 719 CG2 VAL A 48 -1.464 1.346 -0.629 1.00 0.00 C ATOM 0 H VAL A 48 0.921 1.376 -1.903 1.00 0.00 H new ATOM 0 HA VAL A 48 -0.113 -1.024 -0.703 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.266 0.906 -2.708 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.446 0.029 -1.954 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.450 -1.230 -2.722 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.607 -1.176 -0.950 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.388 1.911 -0.751 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.488 0.812 0.321 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.616 2.031 -0.638 1.00 0.00 H new ATOM 729 N ASP A 49 0.254 -0.977 -3.976 1.00 0.00 N ATOM 730 CA ASP A 49 0.432 -1.831 -5.139 1.00 0.00 C ATOM 731 C ASP A 49 1.405 -2.960 -4.792 1.00 0.00 C ATOM 732 O ASP A 49 1.191 -4.109 -5.177 1.00 0.00 O ATOM 733 CB ASP A 49 1.018 -1.046 -6.314 1.00 0.00 C ATOM 734 CG ASP A 49 0.060 -0.050 -6.968 1.00 0.00 C ATOM 735 OD1 ASP A 49 -0.216 0.983 -6.320 1.00 0.00 O ATOM 736 OD2 ASP A 49 -0.376 -0.343 -8.103 1.00 0.00 O ATOM 0 H ASP A 49 0.218 0.021 -4.181 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.544 -2.226 -5.421 1.00 0.00 H new ATOM 0 HB2 ASP A 49 1.899 -0.506 -5.967 1.00 0.00 H new ATOM 0 HB3 ASP A 49 1.356 -1.753 -7.072 1.00 0.00 H new ATOM 741 N ALA A 50 2.453 -2.594 -4.069 1.00 0.00 N ATOM 742 CA ALA A 50 3.459 -3.562 -3.666 1.00 0.00 C ATOM 743 C ALA A 50 2.942 -4.359 -2.467 1.00 0.00 C ATOM 744 O ALA A 50 2.830 -5.583 -2.533 1.00 0.00 O ATOM 745 CB ALA A 50 4.772 -2.837 -3.362 1.00 0.00 C ATOM 0 H ALA A 50 2.627 -1.640 -3.752 1.00 0.00 H new ATOM 0 HA ALA A 50 3.656 -4.269 -4.472 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.527 -3.563 -3.060 1.00 0.00 H new ATOM 0 HB2 ALA A 50 5.112 -2.310 -4.254 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.614 -2.121 -2.556 1.00 0.00 H new ATOM 751 N THR A 51 2.641 -3.634 -1.400 1.00 0.00 N ATOM 752 CA THR A 51 2.139 -4.259 -0.188 1.00 0.00 C ATOM 753 C THR A 51 1.100 -5.329 -0.531 1.00 0.00 C ATOM 754 O THR A 51 0.916 -6.284 0.222 1.00 0.00 O ATOM 755 CB THR A 51 1.597 -3.156 0.723 1.00 0.00 C ATOM 756 OG1 THR A 51 2.762 -2.457 1.153 1.00 0.00 O ATOM 757 CG2 THR A 51 0.995 -3.708 2.017 1.00 0.00 C ATOM 0 H THR A 51 2.735 -2.620 -1.349 1.00 0.00 H new ATOM 0 HA THR A 51 2.933 -4.781 0.346 1.00 0.00 H new ATOM 0 HB THR A 51 0.841 -2.582 0.187 1.00 0.00 H new ATOM 0 HG1 THR A 51 3.094 -1.895 0.422 1.00 0.00 H new ATOM 0 HG21 THR A 51 0.625 -2.884 2.627 1.00 0.00 H new ATOM 0 HG22 THR A 51 0.171 -4.380 1.777 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.759 -4.254 2.570 1.00 0.00 H new ATOM 765 N ILE A 52 0.448 -5.133 -1.667 1.00 0.00 N ATOM 766 CA ILE A 52 -0.567 -6.069 -2.119 1.00 0.00 C ATOM 767 C ILE A 52 0.104 -7.375 -2.548 1.00 0.00 C ATOM 768 O ILE A 52 -0.105 -8.417 -1.930 1.00 0.00 O ATOM 769 CB ILE A 52 -1.433 -5.435 -3.210 1.00 0.00 C ATOM 770 CG1 ILE A 52 -2.346 -4.354 -2.626 1.00 0.00 C ATOM 771 CG2 ILE A 52 -2.222 -6.501 -3.972 1.00 0.00 C ATOM 772 CD1 ILE A 52 -3.016 -3.544 -3.738 1.00 0.00 C ATOM 0 H ILE A 52 0.603 -4.339 -2.289 1.00 0.00 H new ATOM 0 HA ILE A 52 -1.249 -6.313 -1.305 1.00 0.00 H new ATOM 0 HB ILE A 52 -0.774 -4.947 -3.928 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -3.108 -4.816 -1.998 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -1.766 -3.689 -1.986 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -2.829 -6.024 -4.741 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.530 -7.202 -4.439 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -2.870 -7.038 -3.280 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -3.659 -2.783 -3.297 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -2.252 -3.064 -4.349 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -3.615 -4.208 -4.362 1.00 0.00 H new ATOM 784 N ASP A 53 0.897 -7.276 -3.605 1.00 0.00 N ATOM 785 CA ASP A 53 1.600 -8.436 -4.125 1.00 0.00 C ATOM 786 C ASP A 53 2.104 -9.286 -2.957 1.00 0.00 C ATOM 787 O ASP A 53 2.052 -10.514 -3.010 1.00 0.00 O ATOM 788 CB ASP A 53 2.811 -8.018 -4.961 1.00 0.00 C ATOM 789 CG ASP A 53 3.275 -9.052 -5.989 1.00 0.00 C ATOM 790 OD1 ASP A 53 2.502 -10.006 -6.223 1.00 0.00 O ATOM 791 OD2 ASP A 53 4.392 -8.864 -6.518 1.00 0.00 O ATOM 0 H ASP A 53 1.068 -6.410 -4.115 1.00 0.00 H new ATOM 0 HA ASP A 53 0.907 -8.998 -4.751 1.00 0.00 H new ATOM 0 HB2 ASP A 53 2.571 -7.092 -5.483 1.00 0.00 H new ATOM 0 HB3 ASP A 53 3.640 -7.799 -4.288 1.00 0.00 H new ATOM 796 N GLN A 54 2.581 -8.600 -1.929 1.00 0.00 N ATOM 797 CA GLN A 54 3.094 -9.277 -0.750 1.00 0.00 C ATOM 798 C GLN A 54 2.000 -10.135 -0.113 1.00 0.00 C ATOM 799 O GLN A 54 2.084 -11.362 -0.123 1.00 0.00 O ATOM 800 CB GLN A 54 3.659 -8.272 0.257 1.00 0.00 C ATOM 801 CG GLN A 54 5.129 -7.969 -0.038 1.00 0.00 C ATOM 802 CD GLN A 54 6.051 -8.838 0.820 1.00 0.00 C ATOM 803 OE1 GLN A 54 5.973 -8.858 2.037 1.00 0.00 O ATOM 804 NE2 GLN A 54 6.925 -9.554 0.119 1.00 0.00 N ATOM 0 H GLN A 54 2.623 -7.582 -1.888 1.00 0.00 H new ATOM 0 HA GLN A 54 3.910 -9.932 -1.057 1.00 0.00 H new ATOM 0 HB2 GLN A 54 3.079 -7.350 0.220 1.00 0.00 H new ATOM 0 HB3 GLN A 54 3.561 -8.670 1.267 1.00 0.00 H new ATOM 0 HG2 GLN A 54 5.336 -8.145 -1.094 1.00 0.00 H new ATOM 0 HG3 GLN A 54 5.333 -6.916 0.155 1.00 0.00 H new ATOM 0 HE21 GLN A 54 6.937 -9.490 -0.899 1.00 0.00 H new ATOM 0 HE22 GLN A 54 7.584 -10.167 0.599 1.00 0.00 H new ATOM 813 N LEU A 55 0.998 -9.456 0.427 1.00 0.00 N ATOM 814 CA LEU A 55 -0.112 -10.142 1.067 1.00 0.00 C ATOM 815 C LEU A 55 -0.631 -11.241 0.138 1.00 0.00 C ATOM 816 O LEU A 55 -0.959 -12.337 0.590 1.00 0.00 O ATOM 817 CB LEU A 55 -1.186 -9.139 1.495 1.00 0.00 C ATOM 818 CG LEU A 55 -0.715 -7.994 2.394 1.00 0.00 C ATOM 819 CD1 LEU A 55 -1.823 -6.957 2.587 1.00 0.00 C ATOM 820 CD2 LEU A 55 -0.188 -8.526 3.728 1.00 0.00 C ATOM 0 H LEU A 55 0.932 -8.438 0.434 1.00 0.00 H new ATOM 0 HA LEU A 55 0.219 -10.630 1.984 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -1.632 -8.710 0.598 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -1.975 -9.682 2.015 1.00 0.00 H new ATOM 0 HG LEU A 55 0.115 -7.489 1.899 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -1.462 -6.154 3.230 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -2.109 -6.546 1.619 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -2.688 -7.431 3.050 1.00 0.00 H new ATOM 0 HD21 LEU A 55 0.140 -7.692 4.348 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -0.981 -9.070 4.242 1.00 0.00 H new ATOM 0 HD23 LEU A 55 0.653 -9.196 3.546 1.00 0.00 H new ATOM 832 N LEU A 56 -0.691 -10.909 -1.143 1.00 0.00 N ATOM 833 CA LEU A 56 -1.165 -11.854 -2.140 1.00 0.00 C ATOM 834 C LEU A 56 -0.464 -13.199 -1.935 1.00 0.00 C ATOM 835 O LEU A 56 -1.107 -14.194 -1.604 1.00 0.00 O ATOM 836 CB LEU A 56 -0.994 -11.280 -3.547 1.00 0.00 C ATOM 837 CG LEU A 56 -2.126 -10.382 -4.048 1.00 0.00 C ATOM 838 CD1 LEU A 56 -1.598 -9.321 -5.015 1.00 0.00 C ATOM 839 CD2 LEU A 56 -3.252 -11.212 -4.667 1.00 0.00 C ATOM 0 H LEU A 56 -0.419 -9.998 -1.514 1.00 0.00 H new ATOM 0 HA LEU A 56 -2.234 -12.029 -2.021 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.066 -10.710 -3.575 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -0.879 -12.110 -4.245 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.548 -9.856 -3.192 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -2.424 -8.696 -5.356 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -0.860 -8.701 -4.507 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.134 -9.809 -5.872 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -4.044 -10.549 -5.015 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -2.862 -11.784 -5.509 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.654 -11.895 -3.919 1.00 0.00 H new