USER MOD reduce.3.24.130724 H: found=0, std=0, add=267, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 268 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 22 MET CE :methyl 179:sc= -9.38! (180deg=-9.61!) 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 -135:sc= -0.224 (180deg=-2.11) USER MOD Single : A 31 ASN : amide:sc= -0.142 K(o=-0.14,f=-1.6) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 CYS SG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -1.86 X(o=-1.9,f=-1.9) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 73:sc= -0.396 USER MOD Single : A 54 GLN : amide:sc= -0.0105 K(o=-0.01,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 304 N ALA A 21 -6.877 2.919 3.802 1.00 0.00 N ATOM 305 CA ALA A 21 -6.084 1.882 3.164 1.00 0.00 C ATOM 306 C ALA A 21 -6.292 0.559 3.903 1.00 0.00 C ATOM 307 O ALA A 21 -6.586 -0.463 3.285 1.00 0.00 O ATOM 308 CB ALA A 21 -4.615 2.309 3.134 1.00 0.00 C ATOM 0 HA ALA A 21 -6.402 1.736 2.132 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.020 1.531 2.655 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.518 3.238 2.572 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.260 2.462 4.153 1.00 0.00 H new ATOM 314 N MET A 22 -6.130 0.620 5.217 1.00 0.00 N ATOM 315 CA MET A 22 -6.296 -0.561 6.047 1.00 0.00 C ATOM 316 C MET A 22 -7.646 -1.231 5.784 1.00 0.00 C ATOM 317 O MET A 22 -7.719 -2.449 5.629 1.00 0.00 O ATOM 318 CB MET A 22 -6.202 -0.165 7.522 1.00 0.00 C ATOM 319 CG MET A 22 -4.842 0.464 7.835 1.00 0.00 C ATOM 320 SD MET A 22 -3.531 -0.659 7.381 1.00 0.00 S ATOM 321 CE MET A 22 -3.606 -1.795 8.756 1.00 0.00 C ATOM 0 H MET A 22 -5.886 1.469 5.727 1.00 0.00 H new ATOM 0 HA MET A 22 -5.506 -1.270 5.800 1.00 0.00 H new ATOM 0 HB2 MET A 22 -6.997 0.540 7.764 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.353 -1.044 8.149 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.732 1.403 7.292 1.00 0.00 H new ATOM 0 HG3 MET A 22 -4.777 0.701 8.897 1.00 0.00 H new ATOM 0 HE1 MET A 22 -2.859 -2.578 8.622 1.00 0.00 H new ATOM 0 HE2 MET A 22 -3.407 -1.258 9.683 1.00 0.00 H new ATOM 0 HE3 MET A 22 -4.598 -2.244 8.803 1.00 0.00 H new ATOM 331 N ASP A 23 -8.682 -0.405 5.741 1.00 0.00 N ATOM 332 CA ASP A 23 -10.025 -0.903 5.499 1.00 0.00 C ATOM 333 C ASP A 23 -10.037 -1.719 4.205 1.00 0.00 C ATOM 334 O ASP A 23 -10.810 -2.667 4.071 1.00 0.00 O ATOM 335 CB ASP A 23 -11.019 0.250 5.339 1.00 0.00 C ATOM 336 CG ASP A 23 -12.280 0.139 6.199 1.00 0.00 C ATOM 337 OD1 ASP A 23 -12.151 0.342 7.425 1.00 0.00 O ATOM 338 OD2 ASP A 23 -13.345 -0.145 5.609 1.00 0.00 O ATOM 0 H ASP A 23 -8.618 0.605 5.870 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.316 -1.516 6.352 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.512 1.184 5.583 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.315 0.312 4.292 1.00 0.00 H new ATOM 343 N ASP A 24 -9.171 -1.322 3.284 1.00 0.00 N ATOM 344 CA ASP A 24 -9.072 -2.004 2.005 1.00 0.00 C ATOM 345 C ASP A 24 -8.445 -3.384 2.216 1.00 0.00 C ATOM 346 O ASP A 24 -8.986 -4.391 1.761 1.00 0.00 O ATOM 347 CB ASP A 24 -8.184 -1.226 1.033 1.00 0.00 C ATOM 348 CG ASP A 24 -8.749 -1.077 -0.381 1.00 0.00 C ATOM 349 OD1 ASP A 24 -8.728 -2.092 -1.110 1.00 0.00 O ATOM 350 OD2 ASP A 24 -9.189 0.048 -0.701 1.00 0.00 O ATOM 0 H ASP A 24 -8.531 -0.536 3.398 1.00 0.00 H new ATOM 0 HA ASP A 24 -10.076 -2.087 1.589 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -8.006 -0.232 1.443 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.216 -1.724 0.971 1.00 0.00 H new ATOM 355 N PHE A 25 -7.314 -3.386 2.907 1.00 0.00 N ATOM 356 CA PHE A 25 -6.609 -4.626 3.183 1.00 0.00 C ATOM 357 C PHE A 25 -7.452 -5.553 4.062 1.00 0.00 C ATOM 358 O PHE A 25 -7.483 -6.763 3.843 1.00 0.00 O ATOM 359 CB PHE A 25 -5.330 -4.254 3.936 1.00 0.00 C ATOM 360 CG PHE A 25 -4.289 -3.535 3.076 1.00 0.00 C ATOM 361 CD1 PHE A 25 -3.828 -4.117 1.936 1.00 0.00 C ATOM 362 CD2 PHE A 25 -3.824 -2.313 3.451 1.00 0.00 C ATOM 363 CE1 PHE A 25 -2.862 -3.449 1.138 1.00 0.00 C ATOM 364 CE2 PHE A 25 -2.858 -1.645 2.652 1.00 0.00 C ATOM 365 CZ PHE A 25 -2.397 -2.228 1.513 1.00 0.00 C ATOM 0 H PHE A 25 -6.869 -2.549 3.284 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.396 -5.148 2.250 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -5.590 -3.617 4.781 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.885 -5.161 4.345 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.197 -5.087 1.638 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.189 -1.851 4.356 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.497 -3.911 0.233 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.490 -0.674 2.949 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.661 -1.721 0.906 1.00 0.00 H new ATOM 375 N LYS A 26 -8.115 -4.949 5.038 1.00 0.00 N ATOM 376 CA LYS A 26 -8.956 -5.704 5.950 1.00 0.00 C ATOM 377 C LYS A 26 -9.992 -6.493 5.147 1.00 0.00 C ATOM 378 O LYS A 26 -10.270 -7.652 5.454 1.00 0.00 O ATOM 379 CB LYS A 26 -9.569 -4.780 7.004 1.00 0.00 C ATOM 380 CG LYS A 26 -8.643 -4.637 8.213 1.00 0.00 C ATOM 381 CD LYS A 26 -8.364 -5.998 8.854 1.00 0.00 C ATOM 382 CE LYS A 26 -8.130 -5.858 10.360 1.00 0.00 C ATOM 383 NZ LYS A 26 -8.960 -6.830 11.106 1.00 0.00 N ATOM 0 H LYS A 26 -8.086 -3.945 5.216 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.361 -6.430 6.504 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -9.757 -3.799 6.568 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.532 -5.177 7.324 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.704 -4.177 7.904 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.098 -3.972 8.947 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.205 -6.668 8.674 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.490 -6.451 8.387 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.076 -6.021 10.587 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.372 -4.844 10.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.789 -6.722 12.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.965 -6.656 10.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.710 -7.796 10.814 1.00 0.00 H new ATOM 397 N THR A 27 -10.535 -5.835 4.134 1.00 0.00 N ATOM 398 CA THR A 27 -11.535 -6.460 3.284 1.00 0.00 C ATOM 399 C THR A 27 -10.867 -7.400 2.279 1.00 0.00 C ATOM 400 O THR A 27 -11.410 -8.455 1.954 1.00 0.00 O ATOM 401 CB THR A 27 -12.356 -5.350 2.625 1.00 0.00 C ATOM 402 OG1 THR A 27 -13.618 -5.415 3.284 1.00 0.00 O ATOM 403 CG2 THR A 27 -12.684 -5.654 1.162 1.00 0.00 C ATOM 0 H THR A 27 -10.302 -4.875 3.882 1.00 0.00 H new ATOM 0 HA THR A 27 -12.214 -7.085 3.865 1.00 0.00 H new ATOM 0 HB THR A 27 -11.809 -4.409 2.686 1.00 0.00 H new ATOM 0 HG1 THR A 27 -14.213 -4.727 2.919 1.00 0.00 H new ATOM 0 HG21 THR A 27 -13.268 -4.835 0.742 1.00 0.00 H new ATOM 0 HG22 THR A 27 -11.758 -5.767 0.597 1.00 0.00 H new ATOM 0 HG23 THR A 27 -13.260 -6.577 1.103 1.00 0.00 H new ATOM 411 N MET A 28 -9.698 -6.984 1.814 1.00 0.00 N ATOM 412 CA MET A 28 -8.951 -7.776 0.852 1.00 0.00 C ATOM 413 C MET A 28 -8.482 -9.094 1.473 1.00 0.00 C ATOM 414 O MET A 28 -8.643 -10.157 0.877 1.00 0.00 O ATOM 415 CB MET A 28 -7.738 -6.979 0.367 1.00 0.00 C ATOM 416 CG MET A 28 -8.173 -5.746 -0.426 1.00 0.00 C ATOM 417 SD MET A 28 -7.896 -6.011 -2.169 1.00 0.00 S ATOM 418 CE MET A 28 -6.116 -6.134 -2.185 1.00 0.00 C ATOM 0 H MET A 28 -9.250 -6.109 2.086 1.00 0.00 H new ATOM 0 HA MET A 28 -9.606 -8.005 0.011 1.00 0.00 H new ATOM 0 HB2 MET A 28 -7.135 -6.672 1.222 1.00 0.00 H new ATOM 0 HB3 MET A 28 -7.108 -7.613 -0.257 1.00 0.00 H new ATOM 0 HG2 MET A 28 -9.228 -5.540 -0.244 1.00 0.00 H new ATOM 0 HG3 MET A 28 -7.615 -4.872 -0.090 1.00 0.00 H new ATOM 0 HE1 MET A 28 -5.718 -5.542 -3.009 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.717 -5.759 -1.243 1.00 0.00 H new ATOM 0 HE3 MET A 28 -5.824 -7.176 -2.313 1.00 0.00 H new ATOM 428 N PHE A 29 -7.910 -8.979 2.663 1.00 0.00 N ATOM 429 CA PHE A 29 -7.416 -10.148 3.371 1.00 0.00 C ATOM 430 C PHE A 29 -7.929 -10.173 4.812 1.00 0.00 C ATOM 431 O PHE A 29 -7.394 -9.483 5.678 1.00 0.00 O ATOM 432 CB PHE A 29 -5.889 -10.049 3.388 1.00 0.00 C ATOM 433 CG PHE A 29 -5.248 -10.081 1.999 1.00 0.00 C ATOM 434 CD1 PHE A 29 -5.275 -8.973 1.212 1.00 0.00 C ATOM 435 CD2 PHE A 29 -4.652 -11.219 1.552 1.00 0.00 C ATOM 436 CE1 PHE A 29 -4.680 -9.003 -0.077 1.00 0.00 C ATOM 437 CE2 PHE A 29 -4.057 -11.249 0.263 1.00 0.00 C ATOM 438 CZ PHE A 29 -4.084 -10.140 -0.525 1.00 0.00 C ATOM 0 H PHE A 29 -7.778 -8.095 3.154 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.759 -11.056 2.875 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.601 -9.125 3.889 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.488 -10.871 3.981 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -5.749 -8.070 1.567 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -4.631 -12.099 2.177 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.701 -8.122 -0.702 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.583 -12.152 -0.092 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.632 -10.163 -1.506 1.00 0.00 H new ATOM 448 N PRO A 30 -8.989 -10.998 5.030 1.00 0.00 N ATOM 449 CA PRO A 30 -9.581 -11.122 6.351 1.00 0.00 C ATOM 450 C PRO A 30 -8.694 -11.962 7.273 1.00 0.00 C ATOM 451 O PRO A 30 -8.888 -11.971 8.487 1.00 0.00 O ATOM 452 CB PRO A 30 -10.947 -11.744 6.113 1.00 0.00 C ATOM 453 CG PRO A 30 -10.884 -12.371 4.730 1.00 0.00 C ATOM 454 CD PRO A 30 -9.649 -11.830 4.029 1.00 0.00 C ATOM 0 HA PRO A 30 -9.678 -10.163 6.860 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.172 -12.493 6.872 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -11.733 -10.991 6.165 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.835 -13.457 4.805 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -11.782 -12.131 4.161 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -8.998 -12.638 3.694 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -9.917 -11.250 3.146 1.00 0.00 H new ATOM 462 N ASN A 31 -7.739 -12.646 6.660 1.00 0.00 N ATOM 463 CA ASN A 31 -6.822 -13.487 7.410 1.00 0.00 C ATOM 464 C ASN A 31 -5.640 -12.642 7.890 1.00 0.00 C ATOM 465 O ASN A 31 -5.030 -12.947 8.914 1.00 0.00 O ATOM 466 CB ASN A 31 -6.271 -14.616 6.537 1.00 0.00 C ATOM 467 CG ASN A 31 -7.395 -15.537 6.059 1.00 0.00 C ATOM 468 OD1 ASN A 31 -8.369 -15.112 5.459 1.00 0.00 O ATOM 469 ND2 ASN A 31 -7.207 -16.820 6.356 1.00 0.00 N ATOM 0 H ASN A 31 -7.581 -12.635 5.652 1.00 0.00 H new ATOM 0 HA ASN A 31 -7.368 -13.915 8.251 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -5.751 -14.195 5.677 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.539 -15.193 7.102 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.901 -17.515 6.079 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.369 -17.109 6.861 1.00 0.00 H new ATOM 476 N MET A 32 -5.352 -11.597 7.129 1.00 0.00 N ATOM 477 CA MET A 32 -4.254 -10.706 7.464 1.00 0.00 C ATOM 478 C MET A 32 -4.518 -9.985 8.787 1.00 0.00 C ATOM 479 O MET A 32 -5.668 -9.826 9.193 1.00 0.00 O ATOM 480 CB MET A 32 -4.073 -9.675 6.348 1.00 0.00 C ATOM 481 CG MET A 32 -2.742 -9.880 5.623 1.00 0.00 C ATOM 482 SD MET A 32 -2.936 -11.083 4.319 1.00 0.00 S ATOM 483 CE MET A 32 -1.865 -12.375 4.927 1.00 0.00 C ATOM 0 H MET A 32 -5.860 -11.347 6.281 1.00 0.00 H new ATOM 0 HA MET A 32 -3.347 -11.302 7.570 1.00 0.00 H new ATOM 0 HB2 MET A 32 -4.895 -9.756 5.637 1.00 0.00 H new ATOM 0 HB3 MET A 32 -4.112 -8.670 6.767 1.00 0.00 H new ATOM 0 HG2 MET A 32 -2.395 -8.934 5.207 1.00 0.00 H new ATOM 0 HG3 MET A 32 -1.982 -10.216 6.329 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.869 -13.210 4.227 1.00 0.00 H new ATOM 0 HE2 MET A 32 -0.850 -11.990 5.027 1.00 0.00 H new ATOM 0 HE3 MET A 32 -2.221 -12.715 5.900 1.00 0.00 H new ATOM 493 N ASP A 33 -3.433 -9.568 9.424 1.00 0.00 N ATOM 494 CA ASP A 33 -3.533 -8.867 10.693 1.00 0.00 C ATOM 495 C ASP A 33 -3.095 -7.413 10.504 1.00 0.00 C ATOM 496 O ASP A 33 -2.119 -7.141 9.807 1.00 0.00 O ATOM 497 CB ASP A 33 -2.622 -9.502 11.745 1.00 0.00 C ATOM 498 CG ASP A 33 -3.348 -10.114 12.945 1.00 0.00 C ATOM 499 OD1 ASP A 33 -4.532 -9.760 13.133 1.00 0.00 O ATOM 500 OD2 ASP A 33 -2.703 -10.923 13.647 1.00 0.00 O ATOM 0 H ASP A 33 -2.480 -9.702 9.085 1.00 0.00 H new ATOM 0 HA ASP A 33 -4.568 -8.924 11.030 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -2.025 -10.278 11.266 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -1.928 -8.744 12.108 1.00 0.00 H new ATOM 505 N TYR A 34 -3.840 -6.518 11.136 1.00 0.00 N ATOM 506 CA TYR A 34 -3.541 -5.099 11.046 1.00 0.00 C ATOM 507 C TYR A 34 -2.046 -4.840 11.243 1.00 0.00 C ATOM 508 O TYR A 34 -1.490 -3.915 10.653 1.00 0.00 O ATOM 509 CB TYR A 34 -4.316 -4.432 12.184 1.00 0.00 C ATOM 510 CG TYR A 34 -4.527 -2.928 11.996 1.00 0.00 C ATOM 511 CD1 TYR A 34 -5.412 -2.470 11.041 1.00 0.00 C ATOM 512 CD2 TYR A 34 -3.833 -2.030 12.780 1.00 0.00 C ATOM 513 CE1 TYR A 34 -5.611 -1.055 10.863 1.00 0.00 C ATOM 514 CE2 TYR A 34 -4.032 -0.615 12.603 1.00 0.00 C ATOM 515 CZ TYR A 34 -4.911 -0.197 11.653 1.00 0.00 C ATOM 516 OH TYR A 34 -5.099 1.139 11.486 1.00 0.00 O ATOM 0 H TYR A 34 -4.650 -6.748 11.712 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.819 -4.710 10.066 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -5.288 -4.916 12.280 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -3.783 -4.599 13.120 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -5.955 -3.173 10.427 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -3.140 -2.388 13.527 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -6.300 -0.683 10.119 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -3.495 0.098 13.211 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.535 1.630 12.119 1.00 0.00 H new ATOM 526 N ASP A 35 -1.438 -5.673 12.074 1.00 0.00 N ATOM 527 CA ASP A 35 -0.018 -5.546 12.356 1.00 0.00 C ATOM 528 C ASP A 35 0.783 -6.007 11.137 1.00 0.00 C ATOM 529 O ASP A 35 1.790 -5.395 10.784 1.00 0.00 O ATOM 530 CB ASP A 35 0.388 -6.418 13.546 1.00 0.00 C ATOM 531 CG ASP A 35 0.916 -5.652 14.760 1.00 0.00 C ATOM 532 OD1 ASP A 35 2.015 -5.071 14.630 1.00 0.00 O ATOM 533 OD2 ASP A 35 0.208 -5.664 15.790 1.00 0.00 O ATOM 0 H ASP A 35 -1.903 -6.439 12.562 1.00 0.00 H new ATOM 0 HA ASP A 35 0.187 -4.501 12.588 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.474 -7.008 13.855 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.154 -7.120 13.218 1.00 0.00 H new ATOM 538 N ILE A 36 0.306 -7.082 10.527 1.00 0.00 N ATOM 539 CA ILE A 36 0.965 -7.632 9.355 1.00 0.00 C ATOM 540 C ILE A 36 0.787 -6.671 8.177 1.00 0.00 C ATOM 541 O ILE A 36 1.767 -6.214 7.591 1.00 0.00 O ATOM 542 CB ILE A 36 0.462 -9.049 9.073 1.00 0.00 C ATOM 543 CG1 ILE A 36 0.665 -9.954 10.290 1.00 0.00 C ATOM 544 CG2 ILE A 36 1.119 -9.624 7.816 1.00 0.00 C ATOM 545 CD1 ILE A 36 1.975 -9.625 11.007 1.00 0.00 C ATOM 0 H ILE A 36 -0.529 -7.587 10.823 1.00 0.00 H new ATOM 0 HA ILE A 36 2.037 -7.728 9.530 1.00 0.00 H new ATOM 0 HB ILE A 36 -0.610 -9.000 8.882 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -0.171 -9.835 10.980 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.671 -10.997 9.974 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.744 -10.632 7.638 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.882 -8.992 6.960 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.200 -9.658 7.953 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.094 -10.283 11.868 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.811 -9.769 10.322 1.00 0.00 H new ATOM 0 HD13 ILE A 36 1.956 -8.588 11.343 1.00 0.00 H new ATOM 557 N ILE A 37 -0.471 -6.393 7.867 1.00 0.00 N ATOM 558 CA ILE A 37 -0.790 -5.495 6.770 1.00 0.00 C ATOM 559 C ILE A 37 0.166 -4.300 6.800 1.00 0.00 C ATOM 560 O ILE A 37 0.953 -4.107 5.876 1.00 0.00 O ATOM 561 CB ILE A 37 -2.268 -5.101 6.812 1.00 0.00 C ATOM 562 CG1 ILE A 37 -3.160 -6.279 6.415 1.00 0.00 C ATOM 563 CG2 ILE A 37 -2.531 -3.866 5.949 1.00 0.00 C ATOM 564 CD1 ILE A 37 -4.480 -6.252 7.188 1.00 0.00 C ATOM 0 H ILE A 37 -1.281 -6.774 8.356 1.00 0.00 H new ATOM 0 HA ILE A 37 -0.645 -5.996 5.813 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.522 -4.836 7.838 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.361 -6.243 5.344 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.639 -7.216 6.610 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -3.589 -3.607 5.997 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.936 -3.031 6.318 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.256 -4.079 4.916 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -5.095 -7.100 6.887 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -4.277 -6.313 8.257 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -5.010 -5.324 6.971 1.00 0.00 H new ATOM 576 N GLU A 38 0.065 -3.529 7.874 1.00 0.00 N ATOM 577 CA GLU A 38 0.910 -2.359 8.037 1.00 0.00 C ATOM 578 C GLU A 38 2.383 -2.743 7.885 1.00 0.00 C ATOM 579 O GLU A 38 3.138 -2.062 7.192 1.00 0.00 O ATOM 580 CB GLU A 38 0.656 -1.682 9.385 1.00 0.00 C ATOM 581 CG GLU A 38 -0.740 -1.057 9.430 1.00 0.00 C ATOM 582 CD GLU A 38 -0.714 0.292 10.152 1.00 0.00 C ATOM 583 OE1 GLU A 38 0.344 0.953 10.081 1.00 0.00 O ATOM 584 OE2 GLU A 38 -1.753 0.631 10.759 1.00 0.00 O ATOM 0 H GLU A 38 -0.589 -3.693 8.639 1.00 0.00 H new ATOM 0 HA GLU A 38 0.659 -1.642 7.255 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.757 -2.412 10.188 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.409 -0.913 9.557 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -1.115 -0.923 8.415 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.428 -1.732 9.938 1.00 0.00 H new ATOM 591 N CYS A 39 2.749 -3.832 8.546 1.00 0.00 N ATOM 592 CA CYS A 39 4.118 -4.315 8.493 1.00 0.00 C ATOM 593 C CYS A 39 4.599 -4.241 7.042 1.00 0.00 C ATOM 594 O CYS A 39 5.650 -3.667 6.762 1.00 0.00 O ATOM 595 CB CYS A 39 4.242 -5.729 9.063 1.00 0.00 C ATOM 596 SG CYS A 39 5.253 -5.703 10.589 1.00 0.00 S ATOM 0 H CYS A 39 2.121 -4.393 9.121 1.00 0.00 H new ATOM 0 HA CYS A 39 4.752 -3.685 9.117 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.252 -6.131 9.280 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.699 -6.388 8.325 1.00 0.00 H new ATOM 0 HG CYS A 39 5.350 -6.908 11.066 1.00 0.00 H new ATOM 602 N VAL A 40 3.805 -4.829 6.159 1.00 0.00 N ATOM 603 CA VAL A 40 4.136 -4.836 4.744 1.00 0.00 C ATOM 604 C VAL A 40 4.201 -3.396 4.232 1.00 0.00 C ATOM 605 O VAL A 40 5.167 -3.010 3.576 1.00 0.00 O ATOM 606 CB VAL A 40 3.133 -5.699 3.977 1.00 0.00 C ATOM 607 CG1 VAL A 40 3.609 -5.951 2.544 1.00 0.00 C ATOM 608 CG2 VAL A 40 2.871 -7.017 4.707 1.00 0.00 C ATOM 0 H VAL A 40 2.934 -5.304 6.396 1.00 0.00 H new ATOM 0 HA VAL A 40 5.118 -5.282 4.584 1.00 0.00 H new ATOM 0 HB VAL A 40 2.192 -5.152 3.926 1.00 0.00 H new ATOM 0 HG11 VAL A 40 2.878 -6.567 2.021 1.00 0.00 H new ATOM 0 HG12 VAL A 40 3.720 -4.999 2.025 1.00 0.00 H new ATOM 0 HG13 VAL A 40 4.569 -6.467 2.565 1.00 0.00 H new ATOM 0 HG21 VAL A 40 2.154 -7.611 4.140 1.00 0.00 H new ATOM 0 HG22 VAL A 40 3.805 -7.571 4.804 1.00 0.00 H new ATOM 0 HG23 VAL A 40 2.467 -6.810 5.698 1.00 0.00 H new ATOM 618 N LEU A 41 3.161 -2.641 4.552 1.00 0.00 N ATOM 619 CA LEU A 41 3.087 -1.251 4.133 1.00 0.00 C ATOM 620 C LEU A 41 4.434 -0.573 4.392 1.00 0.00 C ATOM 621 O LEU A 41 5.002 0.050 3.496 1.00 0.00 O ATOM 622 CB LEU A 41 1.906 -0.550 4.806 1.00 0.00 C ATOM 623 CG LEU A 41 0.523 -0.866 4.233 1.00 0.00 C ATOM 624 CD1 LEU A 41 -0.575 -0.156 5.027 1.00 0.00 C ATOM 625 CD2 LEU A 41 0.459 -0.533 2.741 1.00 0.00 C ATOM 0 H LEU A 41 2.362 -2.965 5.097 1.00 0.00 H new ATOM 0 HA LEU A 41 2.897 -1.186 3.062 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.908 -0.813 5.864 1.00 0.00 H new ATOM 0 HB3 LEU A 41 2.065 0.527 4.745 1.00 0.00 H new ATOM 0 HG LEU A 41 0.349 -1.937 4.331 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.548 -0.398 4.599 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -0.544 -0.485 6.066 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.417 0.922 4.983 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.534 -0.767 2.358 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.663 0.528 2.596 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.203 -1.122 2.204 1.00 0.00 H new ATOM 637 N ARG A 42 4.906 -0.717 5.622 1.00 0.00 N ATOM 638 CA ARG A 42 6.175 -0.126 6.010 1.00 0.00 C ATOM 639 C ARG A 42 7.337 -0.912 5.397 1.00 0.00 C ATOM 640 O ARG A 42 8.286 -0.323 4.882 1.00 0.00 O ATOM 641 CB ARG A 42 6.330 -0.104 7.532 1.00 0.00 C ATOM 642 CG ARG A 42 5.042 0.369 8.208 1.00 0.00 C ATOM 643 CD ARG A 42 5.348 1.314 9.372 1.00 0.00 C ATOM 644 NE ARG A 42 4.092 1.708 10.048 1.00 0.00 N ATOM 645 CZ ARG A 42 3.259 2.654 9.594 1.00 0.00 C ATOM 646 NH1 ARG A 42 3.545 3.310 8.461 1.00 0.00 N ATOM 647 NH2 ARG A 42 2.142 2.946 10.273 1.00 0.00 N ATOM 0 H ARG A 42 4.432 -1.234 6.362 1.00 0.00 H new ATOM 0 HA ARG A 42 6.190 0.899 5.640 1.00 0.00 H new ATOM 0 HB2 ARG A 42 6.587 -1.101 7.889 1.00 0.00 H new ATOM 0 HB3 ARG A 42 7.153 0.556 7.808 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.410 0.877 7.479 1.00 0.00 H new ATOM 0 HG3 ARG A 42 4.481 -0.492 8.572 1.00 0.00 H new ATOM 0 HD2 ARG A 42 6.015 0.825 10.082 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.867 2.200 9.005 1.00 0.00 H new ATOM 0 HE ARG A 42 3.845 1.229 10.914 1.00 0.00 H new ATOM 0 HH11 ARG A 42 4.396 3.089 7.945 1.00 0.00 H new ATOM 0 HH12 ARG A 42 2.911 4.030 8.115 1.00 0.00 H new ATOM 0 HH21 ARG A 42 1.925 2.448 11.136 1.00 0.00 H new ATOM 0 HH22 ARG A 42 1.508 3.666 9.927 1.00 0.00 H new ATOM 661 N ALA A 43 7.223 -2.230 5.474 1.00 0.00 N ATOM 662 CA ALA A 43 8.251 -3.102 4.933 1.00 0.00 C ATOM 663 C ALA A 43 8.470 -2.771 3.455 1.00 0.00 C ATOM 664 O ALA A 43 9.549 -3.009 2.915 1.00 0.00 O ATOM 665 CB ALA A 43 7.848 -4.562 5.150 1.00 0.00 C ATOM 0 H ALA A 43 6.435 -2.715 5.903 1.00 0.00 H new ATOM 0 HA ALA A 43 9.198 -2.945 5.449 1.00 0.00 H new ATOM 0 HB1 ALA A 43 8.619 -5.217 4.744 1.00 0.00 H new ATOM 0 HB2 ALA A 43 7.734 -4.753 6.217 1.00 0.00 H new ATOM 0 HB3 ALA A 43 6.903 -4.758 4.644 1.00 0.00 H new ATOM 671 N ASN A 44 7.428 -2.226 2.844 1.00 0.00 N ATOM 672 CA ASN A 44 7.493 -1.860 1.439 1.00 0.00 C ATOM 673 C ASN A 44 7.703 -0.349 1.320 1.00 0.00 C ATOM 674 O ASN A 44 8.149 0.139 0.283 1.00 0.00 O ATOM 675 CB ASN A 44 6.192 -2.215 0.717 1.00 0.00 C ATOM 676 CG ASN A 44 6.093 -3.722 0.475 1.00 0.00 C ATOM 677 OD1 ASN A 44 6.130 -4.201 -0.646 1.00 0.00 O ATOM 678 ND2 ASN A 44 5.964 -4.441 1.587 1.00 0.00 N ATOM 0 H ASN A 44 6.535 -2.029 3.296 1.00 0.00 H new ATOM 0 HA ASN A 44 8.318 -2.408 0.985 1.00 0.00 H new ATOM 0 HB2 ASN A 44 5.340 -1.882 1.310 1.00 0.00 H new ATOM 0 HB3 ASN A 44 6.144 -1.686 -0.235 1.00 0.00 H new ATOM 0 HD21 ASN A 44 5.889 -5.457 1.532 1.00 0.00 H new ATOM 0 HD22 ASN A 44 5.940 -3.976 2.495 1.00 0.00 H new ATOM 685 N SER A 45 7.372 0.349 2.396 1.00 0.00 N ATOM 686 CA SER A 45 7.519 1.794 2.425 1.00 0.00 C ATOM 687 C SER A 45 6.387 2.451 1.632 1.00 0.00 C ATOM 688 O SER A 45 6.574 2.831 0.477 1.00 0.00 O ATOM 689 CB SER A 45 8.877 2.221 1.865 1.00 0.00 C ATOM 690 OG SER A 45 9.621 2.996 2.802 1.00 0.00 O ATOM 0 H SER A 45 7.002 -0.059 3.254 1.00 0.00 H new ATOM 0 HA SER A 45 7.465 2.123 3.463 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.450 1.336 1.590 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.728 2.800 0.953 1.00 0.00 H new ATOM 0 HG SER A 45 10.482 3.248 2.408 1.00 0.00 H new ATOM 696 N GLY A 46 5.239 2.564 2.283 1.00 0.00 N ATOM 697 CA GLY A 46 4.078 3.169 1.653 1.00 0.00 C ATOM 698 C GLY A 46 3.945 2.715 0.198 1.00 0.00 C ATOM 699 O GLY A 46 4.396 3.406 -0.715 1.00 0.00 O ATOM 0 H GLY A 46 5.088 2.247 3.241 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.178 2.899 2.206 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.163 4.255 1.693 1.00 0.00 H new ATOM 703 N ALA A 47 3.325 1.557 0.027 1.00 0.00 N ATOM 704 CA ALA A 47 3.128 1.003 -1.302 1.00 0.00 C ATOM 705 C ALA A 47 2.027 -0.058 -1.249 1.00 0.00 C ATOM 706 O ALA A 47 2.276 -1.197 -0.858 1.00 0.00 O ATOM 707 CB ALA A 47 4.453 0.443 -1.824 1.00 0.00 C ATOM 0 H ALA A 47 2.952 0.987 0.786 1.00 0.00 H new ATOM 0 HA ALA A 47 2.806 1.778 -1.997 1.00 0.00 H new ATOM 0 HB1 ALA A 47 4.305 0.028 -2.821 1.00 0.00 H new ATOM 0 HB2 ALA A 47 5.193 1.242 -1.870 1.00 0.00 H new ATOM 0 HB3 ALA A 47 4.806 -0.340 -1.153 1.00 0.00 H new ATOM 713 N VAL A 48 0.833 0.353 -1.649 1.00 0.00 N ATOM 714 CA VAL A 48 -0.307 -0.548 -1.652 1.00 0.00 C ATOM 715 C VAL A 48 -0.113 -1.605 -2.741 1.00 0.00 C ATOM 716 O VAL A 48 -0.060 -2.799 -2.450 1.00 0.00 O ATOM 717 CB VAL A 48 -1.603 0.248 -1.815 1.00 0.00 C ATOM 718 CG1 VAL A 48 -2.817 -0.682 -1.853 1.00 0.00 C ATOM 719 CG2 VAL A 48 -1.748 1.294 -0.707 1.00 0.00 C ATOM 0 H VAL A 48 0.630 1.298 -1.974 1.00 0.00 H new ATOM 0 HA VAL A 48 -0.382 -1.073 -0.699 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.554 0.774 -2.768 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.725 -0.090 -1.969 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.722 -1.370 -2.693 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.870 -1.249 -0.924 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.678 1.846 -0.847 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.763 0.797 0.263 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.906 1.985 -0.747 1.00 0.00 H new ATOM 729 N ASP A 49 -0.014 -1.127 -3.973 1.00 0.00 N ATOM 730 CA ASP A 49 0.173 -2.016 -5.107 1.00 0.00 C ATOM 731 C ASP A 49 1.176 -3.109 -4.733 1.00 0.00 C ATOM 732 O ASP A 49 0.961 -4.283 -5.034 1.00 0.00 O ATOM 733 CB ASP A 49 0.728 -1.258 -6.315 1.00 0.00 C ATOM 734 CG ASP A 49 -0.228 -1.148 -7.504 1.00 0.00 C ATOM 735 OD1 ASP A 49 -0.684 -2.216 -7.968 1.00 0.00 O ATOM 736 OD2 ASP A 49 -0.483 0.002 -7.923 1.00 0.00 O ATOM 0 H ASP A 49 -0.060 -0.136 -4.211 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.796 -2.444 -5.364 1.00 0.00 H new ATOM 0 HB2 ASP A 49 1.006 -0.253 -5.998 1.00 0.00 H new ATOM 0 HB3 ASP A 49 1.641 -1.752 -6.647 1.00 0.00 H new ATOM 741 N ALA A 50 2.249 -2.686 -4.083 1.00 0.00 N ATOM 742 CA ALA A 50 3.286 -3.614 -3.664 1.00 0.00 C ATOM 743 C ALA A 50 2.807 -4.386 -2.434 1.00 0.00 C ATOM 744 O ALA A 50 2.776 -5.616 -2.441 1.00 0.00 O ATOM 745 CB ALA A 50 4.583 -2.847 -3.403 1.00 0.00 C ATOM 0 H ALA A 50 2.424 -1.712 -3.836 1.00 0.00 H new ATOM 0 HA ALA A 50 3.490 -4.341 -4.450 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.361 -3.543 -3.089 1.00 0.00 H new ATOM 0 HB2 ALA A 50 4.896 -2.341 -4.316 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.418 -2.109 -2.618 1.00 0.00 H new ATOM 751 N THR A 51 2.444 -3.632 -1.406 1.00 0.00 N ATOM 752 CA THR A 51 1.968 -4.231 -0.170 1.00 0.00 C ATOM 753 C THR A 51 0.910 -5.296 -0.466 1.00 0.00 C ATOM 754 O THR A 51 0.699 -6.205 0.335 1.00 0.00 O ATOM 755 CB THR A 51 1.461 -3.106 0.735 1.00 0.00 C ATOM 756 OG1 THR A 51 2.647 -2.441 1.160 1.00 0.00 O ATOM 757 CG2 THR A 51 0.842 -3.632 2.031 1.00 0.00 C ATOM 0 H THR A 51 2.470 -2.612 -1.404 1.00 0.00 H new ATOM 0 HA THR A 51 2.771 -4.752 0.352 1.00 0.00 H new ATOM 0 HB THR A 51 0.723 -2.511 0.196 1.00 0.00 H new ATOM 0 HG1 THR A 51 3.016 -1.923 0.415 1.00 0.00 H new ATOM 0 HG21 THR A 51 0.498 -2.793 2.637 1.00 0.00 H new ATOM 0 HG22 THR A 51 -0.003 -4.279 1.794 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.589 -4.199 2.587 1.00 0.00 H new ATOM 765 N ILE A 52 0.275 -5.148 -1.619 1.00 0.00 N ATOM 766 CA ILE A 52 -0.756 -6.086 -2.031 1.00 0.00 C ATOM 767 C ILE A 52 -0.099 -7.393 -2.480 1.00 0.00 C ATOM 768 O ILE A 52 -0.251 -8.425 -1.828 1.00 0.00 O ATOM 769 CB ILE A 52 -1.661 -5.457 -3.092 1.00 0.00 C ATOM 770 CG1 ILE A 52 -2.619 -4.443 -2.463 1.00 0.00 C ATOM 771 CG2 ILE A 52 -2.405 -6.532 -3.886 1.00 0.00 C ATOM 772 CD1 ILE A 52 -3.279 -3.574 -3.536 1.00 0.00 C ATOM 0 H ILE A 52 0.454 -4.393 -2.281 1.00 0.00 H new ATOM 0 HA ILE A 52 -1.409 -6.327 -1.192 1.00 0.00 H new ATOM 0 HB ILE A 52 -1.033 -4.913 -3.798 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -3.386 -4.967 -1.892 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.075 -3.810 -1.761 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -3.041 -6.058 -4.633 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.684 -7.182 -4.383 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -3.021 -7.124 -3.209 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -3.955 -2.862 -3.063 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -2.511 -3.033 -4.089 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -3.842 -4.207 -4.222 1.00 0.00 H new ATOM 784 N ASP A 53 0.617 -7.307 -3.592 1.00 0.00 N ATOM 785 CA ASP A 53 1.297 -8.470 -4.136 1.00 0.00 C ATOM 786 C ASP A 53 1.898 -9.287 -2.990 1.00 0.00 C ATOM 787 O ASP A 53 1.816 -10.514 -2.988 1.00 0.00 O ATOM 788 CB ASP A 53 2.436 -8.056 -5.069 1.00 0.00 C ATOM 789 CG ASP A 53 2.786 -9.075 -6.156 1.00 0.00 C ATOM 790 OD1 ASP A 53 1.837 -9.543 -6.821 1.00 0.00 O ATOM 791 OD2 ASP A 53 3.994 -9.362 -6.296 1.00 0.00 O ATOM 0 H ASP A 53 0.741 -6.450 -4.131 1.00 0.00 H new ATOM 0 HA ASP A 53 0.567 -9.056 -4.695 1.00 0.00 H new ATOM 0 HB2 ASP A 53 2.169 -7.114 -5.548 1.00 0.00 H new ATOM 0 HB3 ASP A 53 3.326 -7.867 -4.469 1.00 0.00 H new ATOM 796 N GLN A 54 2.489 -8.572 -2.043 1.00 0.00 N ATOM 797 CA GLN A 54 3.103 -9.215 -0.894 1.00 0.00 C ATOM 798 C GLN A 54 2.129 -10.208 -0.257 1.00 0.00 C ATOM 799 O GLN A 54 2.317 -11.419 -0.357 1.00 0.00 O ATOM 800 CB GLN A 54 3.575 -8.178 0.127 1.00 0.00 C ATOM 801 CG GLN A 54 5.044 -7.815 -0.099 1.00 0.00 C ATOM 802 CD GLN A 54 5.969 -8.792 0.629 1.00 0.00 C ATOM 803 OE1 GLN A 54 5.562 -9.845 1.093 1.00 0.00 O ATOM 804 NE2 GLN A 54 7.234 -8.386 0.705 1.00 0.00 N ATOM 0 H GLN A 54 2.555 -7.554 -2.048 1.00 0.00 H new ATOM 0 HA GLN A 54 3.980 -9.765 -1.236 1.00 0.00 H new ATOM 0 HB2 GLN A 54 2.959 -7.282 0.051 1.00 0.00 H new ATOM 0 HB3 GLN A 54 3.445 -8.570 1.136 1.00 0.00 H new ATOM 0 HG2 GLN A 54 5.265 -7.826 -1.166 1.00 0.00 H new ATOM 0 HG3 GLN A 54 5.230 -6.801 0.254 1.00 0.00 H new ATOM 0 HE21 GLN A 54 7.509 -7.493 0.295 1.00 0.00 H new ATOM 0 HE22 GLN A 54 7.929 -8.968 1.173 1.00 0.00 H new ATOM 813 N LEU A 55 1.108 -9.657 0.384 1.00 0.00 N ATOM 814 CA LEU A 55 0.104 -10.479 1.037 1.00 0.00 C ATOM 815 C LEU A 55 -0.443 -11.500 0.037 1.00 0.00 C ATOM 816 O LEU A 55 -0.670 -12.657 0.387 1.00 0.00 O ATOM 817 CB LEU A 55 -0.977 -9.601 1.672 1.00 0.00 C ATOM 818 CG LEU A 55 -0.481 -8.516 2.631 1.00 0.00 C ATOM 819 CD1 LEU A 55 -1.623 -7.582 3.038 1.00 0.00 C ATOM 820 CD2 LEU A 55 0.215 -9.134 3.845 1.00 0.00 C ATOM 0 H LEU A 55 0.955 -8.652 0.465 1.00 0.00 H new ATOM 0 HA LEU A 55 0.548 -11.042 1.858 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -1.543 -9.121 0.874 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -1.671 -10.246 2.212 1.00 0.00 H new ATOM 0 HG LEU A 55 0.260 -7.911 2.109 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -1.245 -6.820 3.719 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -2.035 -7.102 2.150 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -2.404 -8.157 3.535 1.00 0.00 H new ATOM 0 HD21 LEU A 55 0.558 -8.342 4.510 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -0.485 -9.777 4.378 1.00 0.00 H new ATOM 0 HD23 LEU A 55 1.069 -9.724 3.513 1.00 0.00 H new ATOM 832 N LEU A 56 -0.638 -11.035 -1.188 1.00 0.00 N ATOM 833 CA LEU A 56 -1.154 -11.893 -2.241 1.00 0.00 C ATOM 834 C LEU A 56 -0.430 -13.240 -2.196 1.00 0.00 C ATOM 835 O LEU A 56 -1.049 -14.274 -1.948 1.00 0.00 O ATOM 836 CB LEU A 56 -1.062 -11.191 -3.597 1.00 0.00 C ATOM 837 CG LEU A 56 -2.365 -10.594 -4.133 1.00 0.00 C ATOM 838 CD1 LEU A 56 -2.093 -9.639 -5.297 1.00 0.00 C ATOM 839 CD2 LEU A 56 -3.357 -11.695 -4.515 1.00 0.00 C ATOM 0 H LEU A 56 -0.448 -10.075 -1.475 1.00 0.00 H new ATOM 0 HA LEU A 56 -2.214 -12.094 -2.083 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.324 -10.393 -3.521 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -0.685 -11.905 -4.329 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.825 -10.009 -3.337 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -3.036 -9.229 -5.659 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.450 -8.827 -4.958 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.599 -10.180 -6.104 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -4.274 -11.243 -4.893 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -2.919 -12.327 -5.287 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.585 -12.300 -3.637 1.00 0.00 H new