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 166:sc= -8.45! (180deg=-10.5!) 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 -140:sc= -0.711 (180deg=-4.32!) USER MOD Single : A 31 ASN : amide:sc= -0.304 K(o=-0.3,f=-2.9!) USER MOD Single : A 32 MET CE :methyl 151:sc= -0.412 (180deg=-1.08) USER MOD Single : A 34 TYR OH : rot -72:sc= 1.13 USER MOD Single : A 39 CYS SG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -3.1 X(o=-3.1,f=-3.2!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 99:sc= -0.0501 USER MOD Single : A 54 GLN : amide:sc= -0.399 K(o=-0.4,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 304 N ALA A 21 -6.257 2.290 2.744 1.00 0.00 N ATOM 305 CA ALA A 21 -5.495 1.105 2.390 1.00 0.00 C ATOM 306 C ALA A 21 -5.780 -0.002 3.408 1.00 0.00 C ATOM 307 O ALA A 21 -6.274 -1.069 3.048 1.00 0.00 O ATOM 308 CB ALA A 21 -4.008 1.457 2.313 1.00 0.00 C ATOM 0 HA ALA A 21 -5.794 0.736 1.409 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.437 0.567 2.047 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.855 2.226 1.556 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.671 1.829 3.281 1.00 0.00 H new ATOM 314 N MET A 22 -5.456 0.291 4.659 1.00 0.00 N ATOM 315 CA MET A 22 -5.670 -0.665 5.731 1.00 0.00 C ATOM 316 C MET A 22 -7.012 -1.381 5.567 1.00 0.00 C ATOM 317 O MET A 22 -7.074 -2.609 5.611 1.00 0.00 O ATOM 318 CB MET A 22 -5.640 0.061 7.078 1.00 0.00 C ATOM 319 CG MET A 22 -4.203 0.363 7.506 1.00 0.00 C ATOM 320 SD MET A 22 -3.977 -0.057 9.226 1.00 0.00 S ATOM 321 CE MET A 22 -3.809 -1.829 9.093 1.00 0.00 C ATOM 0 H MET A 22 -5.047 1.178 4.954 1.00 0.00 H new ATOM 0 HA MET A 22 -4.875 -1.409 5.692 1.00 0.00 H new ATOM 0 HB2 MET A 22 -6.205 0.990 7.007 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.128 -0.551 7.836 1.00 0.00 H new ATOM 0 HG2 MET A 22 -3.505 -0.204 6.890 1.00 0.00 H new ATOM 0 HG3 MET A 22 -3.982 1.419 7.349 1.00 0.00 H new ATOM 0 HE1 MET A 22 -3.417 -2.229 10.028 1.00 0.00 H new ATOM 0 HE2 MET A 22 -4.784 -2.273 8.889 1.00 0.00 H new ATOM 0 HE3 MET A 22 -3.123 -2.070 8.280 1.00 0.00 H new ATOM 331 N ASP A 23 -8.053 -0.583 5.382 1.00 0.00 N ATOM 332 CA ASP A 23 -9.391 -1.125 5.211 1.00 0.00 C ATOM 333 C ASP A 23 -9.399 -2.083 4.018 1.00 0.00 C ATOM 334 O ASP A 23 -9.838 -3.226 4.138 1.00 0.00 O ATOM 335 CB ASP A 23 -10.404 -0.013 4.932 1.00 0.00 C ATOM 336 CG ASP A 23 -11.430 0.220 6.043 1.00 0.00 C ATOM 337 OD1 ASP A 23 -11.241 -0.377 7.125 1.00 0.00 O ATOM 338 OD2 ASP A 23 -12.381 0.989 5.785 1.00 0.00 O ATOM 0 H ASP A 23 -7.997 0.435 5.347 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.667 -1.641 6.131 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -9.862 0.916 4.758 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.936 -0.249 4.010 1.00 0.00 H new ATOM 343 N ASP A 24 -8.909 -1.582 2.894 1.00 0.00 N ATOM 344 CA ASP A 24 -8.855 -2.379 1.680 1.00 0.00 C ATOM 345 C ASP A 24 -8.218 -3.734 1.993 1.00 0.00 C ATOM 346 O ASP A 24 -8.773 -4.778 1.653 1.00 0.00 O ATOM 347 CB ASP A 24 -8.006 -1.693 0.608 1.00 0.00 C ATOM 348 CG ASP A 24 -8.094 -2.318 -0.785 1.00 0.00 C ATOM 349 OD1 ASP A 24 -9.174 -2.183 -1.400 1.00 0.00 O ATOM 350 OD2 ASP A 24 -7.080 -2.917 -1.204 1.00 0.00 O ATOM 0 H ASP A 24 -8.546 -0.634 2.798 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.873 -2.500 1.310 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -8.308 -0.648 0.540 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.964 -1.703 0.929 1.00 0.00 H new ATOM 355 N PHE A 25 -7.062 -3.674 2.638 1.00 0.00 N ATOM 356 CA PHE A 25 -6.344 -4.884 3.001 1.00 0.00 C ATOM 357 C PHE A 25 -7.164 -5.739 3.968 1.00 0.00 C ATOM 358 O PHE A 25 -7.160 -6.966 3.874 1.00 0.00 O ATOM 359 CB PHE A 25 -5.053 -4.446 3.695 1.00 0.00 C ATOM 360 CG PHE A 25 -4.103 -3.650 2.798 1.00 0.00 C ATOM 361 CD1 PHE A 25 -3.894 -4.041 1.512 1.00 0.00 C ATOM 362 CD2 PHE A 25 -3.467 -2.551 3.286 1.00 0.00 C ATOM 363 CE1 PHE A 25 -3.012 -3.303 0.680 1.00 0.00 C ATOM 364 CE2 PHE A 25 -2.585 -1.813 2.453 1.00 0.00 C ATOM 365 CZ PHE A 25 -2.376 -2.204 1.168 1.00 0.00 C ATOM 0 H PHE A 25 -6.605 -2.806 2.918 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.145 -5.480 2.110 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -5.308 -3.840 4.565 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.533 -5.330 4.063 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.399 -4.913 1.124 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -3.633 -2.240 4.307 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.846 -3.614 -0.341 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.080 -0.941 2.841 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.705 -1.642 0.535 1.00 0.00 H new ATOM 375 N LYS A 26 -7.848 -5.059 4.876 1.00 0.00 N ATOM 376 CA LYS A 26 -8.671 -5.741 5.859 1.00 0.00 C ATOM 377 C LYS A 26 -9.721 -6.591 5.139 1.00 0.00 C ATOM 378 O LYS A 26 -10.022 -7.704 5.566 1.00 0.00 O ATOM 379 CB LYS A 26 -9.267 -4.738 6.849 1.00 0.00 C ATOM 380 CG LYS A 26 -8.311 -4.486 8.017 1.00 0.00 C ATOM 381 CD LYS A 26 -8.016 -5.784 8.773 1.00 0.00 C ATOM 382 CE LYS A 26 -7.790 -5.511 10.262 1.00 0.00 C ATOM 383 NZ LYS A 26 -8.779 -6.248 11.080 1.00 0.00 N ATOM 0 H LYS A 26 -7.849 -4.042 4.951 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.064 -6.421 6.456 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -9.478 -3.799 6.338 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.217 -5.115 7.227 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.380 -4.058 7.644 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.747 -3.755 8.698 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.847 -6.478 8.649 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.134 -6.264 8.349 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.781 -5.811 10.544 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.871 -4.442 10.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.612 -6.052 12.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.739 -5.942 10.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.682 -7.269 10.905 1.00 0.00 H new ATOM 397 N THR A 27 -10.247 -6.032 4.059 1.00 0.00 N ATOM 398 CA THR A 27 -11.256 -6.725 3.275 1.00 0.00 C ATOM 399 C THR A 27 -10.597 -7.711 2.309 1.00 0.00 C ATOM 400 O THR A 27 -11.125 -8.795 2.067 1.00 0.00 O ATOM 401 CB THR A 27 -12.116 -5.671 2.575 1.00 0.00 C ATOM 402 OG1 THR A 27 -13.353 -5.706 3.282 1.00 0.00 O ATOM 403 CG2 THR A 27 -12.491 -6.075 1.148 1.00 0.00 C ATOM 0 H THR A 27 -9.994 -5.108 3.708 1.00 0.00 H new ATOM 0 HA THR A 27 -11.906 -7.327 3.910 1.00 0.00 H new ATOM 0 HB THR A 27 -11.581 -4.722 2.555 1.00 0.00 H new ATOM 0 HG1 THR A 27 -13.970 -5.051 2.894 1.00 0.00 H new ATOM 0 HG21 THR A 27 -13.101 -5.293 0.697 1.00 0.00 H new ATOM 0 HG22 THR A 27 -11.584 -6.213 0.559 1.00 0.00 H new ATOM 0 HG23 THR A 27 -13.055 -7.007 1.170 1.00 0.00 H new ATOM 411 N MET A 28 -9.453 -7.299 1.783 1.00 0.00 N ATOM 412 CA MET A 28 -8.716 -8.133 0.849 1.00 0.00 C ATOM 413 C MET A 28 -8.220 -9.412 1.528 1.00 0.00 C ATOM 414 O MET A 28 -8.394 -10.508 0.997 1.00 0.00 O ATOM 415 CB MET A 28 -7.521 -7.351 0.299 1.00 0.00 C ATOM 416 CG MET A 28 -7.984 -6.119 -0.481 1.00 0.00 C ATOM 417 SD MET A 28 -7.628 -6.326 -2.218 1.00 0.00 S ATOM 418 CE MET A 28 -5.854 -6.512 -2.150 1.00 0.00 C ATOM 0 H MET A 28 -9.018 -6.399 1.986 1.00 0.00 H new ATOM 0 HA MET A 28 -9.385 -8.412 0.035 1.00 0.00 H new ATOM 0 HB2 MET A 28 -6.874 -7.044 1.120 1.00 0.00 H new ATOM 0 HB3 MET A 28 -6.928 -7.995 -0.350 1.00 0.00 H new ATOM 0 HG2 MET A 28 -9.054 -5.968 -0.336 1.00 0.00 H new ATOM 0 HG3 MET A 28 -7.482 -5.229 -0.102 1.00 0.00 H new ATOM 0 HE1 MET A 28 -5.400 -5.975 -2.982 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.481 -6.106 -1.209 1.00 0.00 H new ATOM 0 HE3 MET A 28 -5.596 -7.569 -2.217 1.00 0.00 H new ATOM 428 N PHE A 29 -7.613 -9.229 2.691 1.00 0.00 N ATOM 429 CA PHE A 29 -7.092 -10.354 3.448 1.00 0.00 C ATOM 430 C PHE A 29 -7.542 -10.288 4.909 1.00 0.00 C ATOM 431 O PHE A 29 -6.975 -9.540 5.704 1.00 0.00 O ATOM 432 CB PHE A 29 -5.565 -10.261 3.392 1.00 0.00 C ATOM 433 CG PHE A 29 -5.003 -10.096 1.979 1.00 0.00 C ATOM 434 CD1 PHE A 29 -4.905 -8.858 1.427 1.00 0.00 C ATOM 435 CD2 PHE A 29 -4.602 -11.189 1.275 1.00 0.00 C ATOM 436 CE1 PHE A 29 -4.383 -8.704 0.115 1.00 0.00 C ATOM 437 CE2 PHE A 29 -4.080 -11.035 -0.037 1.00 0.00 C ATOM 438 CZ PHE A 29 -3.981 -9.797 -0.589 1.00 0.00 C ATOM 0 H PHE A 29 -7.470 -8.318 3.128 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.459 -11.289 3.025 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.240 -9.418 4.002 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.140 -11.160 3.838 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -5.224 -7.991 1.986 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -4.681 -12.173 1.713 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.305 -7.720 -0.324 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.762 -11.902 -0.596 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.583 -9.681 -1.586 1.00 0.00 H new ATOM 448 N PRO A 30 -8.584 -11.102 5.226 1.00 0.00 N ATOM 449 CA PRO A 30 -9.117 -11.143 6.577 1.00 0.00 C ATOM 450 C PRO A 30 -8.184 -11.917 7.511 1.00 0.00 C ATOM 451 O PRO A 30 -8.037 -11.563 8.680 1.00 0.00 O ATOM 452 CB PRO A 30 -10.487 -11.787 6.440 1.00 0.00 C ATOM 453 CG PRO A 30 -10.479 -12.502 5.099 1.00 0.00 C ATOM 454 CD PRO A 30 -9.280 -12.001 4.311 1.00 0.00 C ATOM 0 HA PRO A 30 -9.200 -10.154 7.027 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.673 -12.487 7.255 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -11.277 -11.037 6.478 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.418 -13.581 5.242 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -11.403 -12.304 4.555 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -8.638 -12.825 4.001 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -9.591 -11.481 3.405 1.00 0.00 H new ATOM 462 N ASN A 31 -7.577 -12.958 6.960 1.00 0.00 N ATOM 463 CA ASN A 31 -6.662 -13.784 7.730 1.00 0.00 C ATOM 464 C ASN A 31 -5.470 -12.936 8.177 1.00 0.00 C ATOM 465 O ASN A 31 -4.870 -13.202 9.218 1.00 0.00 O ATOM 466 CB ASN A 31 -6.128 -14.944 6.888 1.00 0.00 C ATOM 467 CG ASN A 31 -6.292 -16.276 7.623 1.00 0.00 C ATOM 468 OD1 ASN A 31 -6.933 -16.369 8.658 1.00 0.00 O ATOM 469 ND2 ASN A 31 -5.680 -17.299 7.033 1.00 0.00 N ATOM 0 H ASN A 31 -7.701 -13.248 5.990 1.00 0.00 H new ATOM 0 HA ASN A 31 -7.205 -14.181 8.588 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -6.659 -14.982 5.937 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.075 -14.778 6.660 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -5.731 -18.230 7.446 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.160 -17.152 6.168 1.00 0.00 H new ATOM 476 N MET A 32 -5.161 -11.932 7.369 1.00 0.00 N ATOM 477 CA MET A 32 -4.051 -11.044 7.668 1.00 0.00 C ATOM 478 C MET A 32 -4.261 -10.337 9.009 1.00 0.00 C ATOM 479 O MET A 32 -5.395 -10.174 9.458 1.00 0.00 O ATOM 480 CB MET A 32 -3.917 -10.001 6.557 1.00 0.00 C ATOM 481 CG MET A 32 -2.734 -10.324 5.642 1.00 0.00 C ATOM 482 SD MET A 32 -2.916 -11.966 4.965 1.00 0.00 S ATOM 483 CE MET A 32 -1.315 -12.165 4.201 1.00 0.00 C ATOM 0 H MET A 32 -5.661 -11.714 6.507 1.00 0.00 H new ATOM 0 HA MET A 32 -3.140 -11.640 7.731 1.00 0.00 H new ATOM 0 HB2 MET A 32 -4.836 -9.968 5.972 1.00 0.00 H new ATOM 0 HB3 MET A 32 -3.783 -9.012 6.996 1.00 0.00 H new ATOM 0 HG2 MET A 32 -2.678 -9.593 4.835 1.00 0.00 H new ATOM 0 HG3 MET A 32 -1.801 -10.254 6.201 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.046 -13.221 4.190 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.350 -11.789 3.179 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.570 -11.607 4.767 1.00 0.00 H new ATOM 493 N ASP A 33 -3.151 -9.936 9.610 1.00 0.00 N ATOM 494 CA ASP A 33 -3.199 -9.250 10.891 1.00 0.00 C ATOM 495 C ASP A 33 -2.861 -7.772 10.686 1.00 0.00 C ATOM 496 O ASP A 33 -1.934 -7.440 9.949 1.00 0.00 O ATOM 497 CB ASP A 33 -2.179 -9.837 11.868 1.00 0.00 C ATOM 498 CG ASP A 33 -2.781 -10.525 13.095 1.00 0.00 C ATOM 499 OD1 ASP A 33 -3.977 -10.879 13.018 1.00 0.00 O ATOM 500 OD2 ASP A 33 -2.031 -10.683 14.083 1.00 0.00 O ATOM 0 H ASP A 33 -2.213 -10.073 9.234 1.00 0.00 H new ATOM 0 HA ASP A 33 -4.202 -9.370 11.301 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -1.559 -10.557 11.334 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -1.520 -9.037 12.205 1.00 0.00 H new ATOM 505 N TYR A 34 -3.632 -6.924 11.350 1.00 0.00 N ATOM 506 CA TYR A 34 -3.426 -5.489 11.250 1.00 0.00 C ATOM 507 C TYR A 34 -1.941 -5.139 11.365 1.00 0.00 C ATOM 508 O TYR A 34 -1.476 -4.182 10.749 1.00 0.00 O ATOM 509 CB TYR A 34 -4.177 -4.872 12.432 1.00 0.00 C ATOM 510 CG TYR A 34 -4.506 -3.389 12.254 1.00 0.00 C ATOM 511 CD1 TYR A 34 -5.482 -3.001 11.358 1.00 0.00 C ATOM 512 CD2 TYR A 34 -3.827 -2.438 12.989 1.00 0.00 C ATOM 513 CE1 TYR A 34 -5.791 -1.605 11.191 1.00 0.00 C ATOM 514 CE2 TYR A 34 -4.137 -1.042 12.822 1.00 0.00 C ATOM 515 CZ TYR A 34 -5.104 -0.694 11.931 1.00 0.00 C ATOM 516 OH TYR A 34 -5.397 0.624 11.772 1.00 0.00 O ATOM 0 H TYR A 34 -4.401 -7.203 11.960 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.781 -5.116 10.289 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -5.104 -5.423 12.588 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -3.578 -4.995 13.334 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -6.013 -3.745 10.783 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -3.063 -2.741 13.690 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -6.552 -1.288 10.493 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -3.614 -0.288 13.391 1.00 0.00 H new ATOM 0 HH TYR A 34 -5.063 0.931 10.903 1.00 0.00 H new ATOM 526 N ASP A 35 -1.239 -5.934 12.159 1.00 0.00 N ATOM 527 CA ASP A 35 0.184 -5.720 12.363 1.00 0.00 C ATOM 528 C ASP A 35 0.942 -6.117 11.094 1.00 0.00 C ATOM 529 O ASP A 35 1.877 -5.430 10.685 1.00 0.00 O ATOM 530 CB ASP A 35 0.711 -6.578 13.515 1.00 0.00 C ATOM 531 CG ASP A 35 1.052 -5.806 14.792 1.00 0.00 C ATOM 532 OD1 ASP A 35 1.693 -4.742 14.657 1.00 0.00 O ATOM 533 OD2 ASP A 35 0.664 -6.298 15.873 1.00 0.00 O ATOM 0 H ASP A 35 -1.629 -6.727 12.669 1.00 0.00 H new ATOM 0 HA ASP A 35 0.336 -4.667 12.599 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.035 -7.336 13.755 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.604 -7.105 13.177 1.00 0.00 H new ATOM 538 N ILE A 36 0.510 -7.223 10.507 1.00 0.00 N ATOM 539 CA ILE A 36 1.136 -7.719 9.293 1.00 0.00 C ATOM 540 C ILE A 36 0.888 -6.727 8.154 1.00 0.00 C ATOM 541 O ILE A 36 1.832 -6.190 7.577 1.00 0.00 O ATOM 542 CB ILE A 36 0.660 -9.140 8.986 1.00 0.00 C ATOM 543 CG1 ILE A 36 0.979 -10.087 10.145 1.00 0.00 C ATOM 544 CG2 ILE A 36 1.240 -9.639 7.661 1.00 0.00 C ATOM 545 CD1 ILE A 36 2.367 -9.802 10.720 1.00 0.00 C ATOM 0 H ILE A 36 -0.266 -7.790 10.849 1.00 0.00 H new ATOM 0 HA ILE A 36 2.216 -7.791 9.424 1.00 0.00 H new ATOM 0 HB ILE A 36 -0.424 -9.121 8.875 1.00 0.00 H new ATOM 0 HG12 ILE A 36 0.228 -9.976 10.927 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.930 -11.120 9.800 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.886 -10.651 7.467 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.920 -8.981 6.853 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.329 -9.640 7.718 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.568 -10.489 11.542 1.00 0.00 H new ATOM 0 HD12 ILE A 36 3.118 -9.937 9.942 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.405 -8.776 11.087 1.00 0.00 H new ATOM 557 N ILE A 37 -0.388 -6.515 7.865 1.00 0.00 N ATOM 558 CA ILE A 37 -0.773 -5.598 6.806 1.00 0.00 C ATOM 559 C ILE A 37 0.132 -4.365 6.852 1.00 0.00 C ATOM 560 O ILE A 37 0.889 -4.111 5.916 1.00 0.00 O ATOM 561 CB ILE A 37 -2.264 -5.270 6.896 1.00 0.00 C ATOM 562 CG1 ILE A 37 -3.115 -6.464 6.458 1.00 0.00 C ATOM 563 CG2 ILE A 37 -2.597 -4.006 6.102 1.00 0.00 C ATOM 564 CD1 ILE A 37 -4.439 -6.505 7.225 1.00 0.00 C ATOM 0 H ILE A 37 -1.168 -6.963 8.346 1.00 0.00 H new ATOM 0 HA ILE A 37 -0.632 -6.062 5.830 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.507 -5.067 7.939 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.312 -6.401 5.388 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.564 -7.389 6.627 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -3.663 -3.796 6.183 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -2.030 -3.165 6.502 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.335 -4.155 5.054 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -5.025 -7.363 6.895 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -4.238 -6.592 8.293 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -4.998 -5.589 7.035 1.00 0.00 H new ATOM 576 N GLU A 38 0.023 -3.631 7.950 1.00 0.00 N ATOM 577 CA GLU A 38 0.822 -2.431 8.130 1.00 0.00 C ATOM 578 C GLU A 38 2.308 -2.752 7.960 1.00 0.00 C ATOM 579 O GLU A 38 3.025 -2.040 7.257 1.00 0.00 O ATOM 580 CB GLU A 38 0.551 -1.791 9.493 1.00 0.00 C ATOM 581 CG GLU A 38 -0.855 -1.190 9.547 1.00 0.00 C ATOM 582 CD GLU A 38 -0.850 0.151 10.284 1.00 0.00 C ATOM 583 OE1 GLU A 38 0.092 0.933 10.032 1.00 0.00 O ATOM 584 OE2 GLU A 38 -1.787 0.363 11.083 1.00 0.00 O ATOM 0 H GLU A 38 -0.607 -3.844 8.724 1.00 0.00 H new ATOM 0 HA GLU A 38 0.537 -1.710 7.364 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.661 -2.539 10.278 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.290 -1.014 9.687 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -1.234 -1.051 8.535 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.531 -1.882 10.049 1.00 0.00 H new ATOM 591 N CYS A 39 2.728 -3.824 8.616 1.00 0.00 N ATOM 592 CA CYS A 39 4.116 -4.248 8.547 1.00 0.00 C ATOM 593 C CYS A 39 4.582 -4.132 7.094 1.00 0.00 C ATOM 594 O CYS A 39 5.623 -3.537 6.817 1.00 0.00 O ATOM 595 CB CYS A 39 4.303 -5.664 9.095 1.00 0.00 C ATOM 596 SG CYS A 39 5.142 -5.600 10.720 1.00 0.00 S ATOM 0 H CYS A 39 2.131 -4.412 9.198 1.00 0.00 H new ATOM 0 HA CYS A 39 4.728 -3.602 9.177 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.335 -6.155 9.195 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.891 -6.259 8.396 1.00 0.00 H new ATOM 0 HG CYS A 39 5.294 -6.807 11.178 1.00 0.00 H new ATOM 602 N VAL A 40 3.788 -4.709 6.204 1.00 0.00 N ATOM 603 CA VAL A 40 4.106 -4.679 4.786 1.00 0.00 C ATOM 604 C VAL A 40 4.106 -3.228 4.299 1.00 0.00 C ATOM 605 O VAL A 40 5.046 -2.792 3.637 1.00 0.00 O ATOM 606 CB VAL A 40 3.133 -5.570 4.012 1.00 0.00 C ATOM 607 CG1 VAL A 40 3.608 -5.780 2.573 1.00 0.00 C ATOM 608 CG2 VAL A 40 2.930 -6.909 4.724 1.00 0.00 C ATOM 0 H VAL A 40 2.925 -5.200 6.437 1.00 0.00 H new ATOM 0 HA VAL A 40 5.103 -5.081 4.609 1.00 0.00 H new ATOM 0 HB VAL A 40 2.170 -5.061 3.976 1.00 0.00 H new ATOM 0 HG11 VAL A 40 2.898 -6.417 2.045 1.00 0.00 H new ATOM 0 HG12 VAL A 40 3.676 -4.816 2.068 1.00 0.00 H new ATOM 0 HG13 VAL A 40 4.588 -6.257 2.579 1.00 0.00 H new ATOM 0 HG21 VAL A 40 2.234 -7.523 4.153 1.00 0.00 H new ATOM 0 HG22 VAL A 40 3.886 -7.426 4.807 1.00 0.00 H new ATOM 0 HG23 VAL A 40 2.525 -6.733 5.721 1.00 0.00 H new ATOM 618 N LEU A 41 3.040 -2.521 4.646 1.00 0.00 N ATOM 619 CA LEU A 41 2.905 -1.129 4.253 1.00 0.00 C ATOM 620 C LEU A 41 4.230 -0.404 4.497 1.00 0.00 C ATOM 621 O LEU A 41 4.745 0.271 3.607 1.00 0.00 O ATOM 622 CB LEU A 41 1.711 -0.486 4.962 1.00 0.00 C ATOM 623 CG LEU A 41 0.334 -0.795 4.372 1.00 0.00 C ATOM 624 CD1 LEU A 41 -0.779 -0.199 5.236 1.00 0.00 C ATOM 625 CD2 LEU A 41 0.243 -0.328 2.918 1.00 0.00 C ATOM 0 H LEU A 41 2.262 -2.887 5.195 1.00 0.00 H new ATOM 0 HA LEU A 41 2.692 -1.052 3.187 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.718 -0.805 6.004 1.00 0.00 H new ATOM 0 HB3 LEU A 41 1.851 0.595 4.959 1.00 0.00 H new ATOM 0 HG LEU A 41 0.197 -1.876 4.372 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.748 -0.433 4.794 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -0.726 -0.621 6.239 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.657 0.883 5.291 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.746 -0.560 2.523 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.410 0.748 2.870 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.000 -0.839 2.324 1.00 0.00 H new ATOM 637 N ARG A 42 4.743 -0.567 5.707 1.00 0.00 N ATOM 638 CA ARG A 42 5.998 0.064 6.079 1.00 0.00 C ATOM 639 C ARG A 42 7.174 -0.679 5.443 1.00 0.00 C ATOM 640 O ARG A 42 8.050 -0.060 4.839 1.00 0.00 O ATOM 641 CB ARG A 42 6.176 0.081 7.599 1.00 0.00 C ATOM 642 CG ARG A 42 4.888 0.522 8.297 1.00 0.00 C ATOM 643 CD ARG A 42 5.192 1.471 9.459 1.00 0.00 C ATOM 644 NE ARG A 42 3.932 1.889 10.113 1.00 0.00 N ATOM 645 CZ ARG A 42 3.864 2.419 11.342 1.00 0.00 C ATOM 646 NH1 ARG A 42 4.983 2.599 12.057 1.00 0.00 N ATOM 647 NH2 ARG A 42 2.677 2.769 11.856 1.00 0.00 N ATOM 0 H ARG A 42 4.313 -1.127 6.443 1.00 0.00 H new ATOM 0 HA ARG A 42 5.974 1.091 5.716 1.00 0.00 H new ATOM 0 HB2 ARG A 42 6.460 -0.912 7.947 1.00 0.00 H new ATOM 0 HB3 ARG A 42 6.988 0.757 7.866 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.233 1.017 7.580 1.00 0.00 H new ATOM 0 HG3 ARG A 42 4.353 -0.352 8.667 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.841 0.977 10.183 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.730 2.346 9.094 1.00 0.00 H new ATOM 0 HE ARG A 42 3.061 1.766 9.596 1.00 0.00 H new ATOM 0 HH11 ARG A 42 5.887 2.333 11.666 1.00 0.00 H new ATOM 0 HH12 ARG A 42 4.931 3.002 12.992 1.00 0.00 H new ATOM 0 HH21 ARG A 42 1.825 2.632 11.312 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.625 3.172 12.791 1.00 0.00 H new ATOM 661 N ALA A 43 7.157 -1.994 5.599 1.00 0.00 N ATOM 662 CA ALA A 43 8.212 -2.828 5.048 1.00 0.00 C ATOM 663 C ALA A 43 8.450 -2.440 3.587 1.00 0.00 C ATOM 664 O ALA A 43 9.593 -2.386 3.134 1.00 0.00 O ATOM 665 CB ALA A 43 7.833 -4.302 5.205 1.00 0.00 C ATOM 0 H ALA A 43 6.429 -2.503 6.100 1.00 0.00 H new ATOM 0 HA ALA A 43 9.146 -2.673 5.588 1.00 0.00 H new ATOM 0 HB1 ALA A 43 8.624 -4.927 4.792 1.00 0.00 H new ATOM 0 HB2 ALA A 43 7.702 -4.534 6.262 1.00 0.00 H new ATOM 0 HB3 ALA A 43 6.902 -4.497 4.673 1.00 0.00 H new ATOM 671 N ASN A 44 7.354 -2.180 2.890 1.00 0.00 N ATOM 672 CA ASN A 44 7.429 -1.800 1.490 1.00 0.00 C ATOM 673 C ASN A 44 7.587 -0.281 1.387 1.00 0.00 C ATOM 674 O ASN A 44 8.102 0.227 0.392 1.00 0.00 O ATOM 675 CB ASN A 44 6.154 -2.194 0.742 1.00 0.00 C ATOM 676 CG ASN A 44 6.131 -3.696 0.451 1.00 0.00 C ATOM 677 OD1 ASN A 44 6.275 -4.138 -0.676 1.00 0.00 O ATOM 678 ND2 ASN A 44 5.943 -4.453 1.529 1.00 0.00 N ATOM 0 H ASN A 44 6.408 -2.225 3.269 1.00 0.00 H new ATOM 0 HA ASN A 44 8.281 -2.315 1.046 1.00 0.00 H new ATOM 0 HB2 ASN A 44 5.281 -1.921 1.335 1.00 0.00 H new ATOM 0 HB3 ASN A 44 6.090 -1.638 -0.193 1.00 0.00 H new ATOM 0 HD21 ASN A 44 5.913 -5.469 1.440 1.00 0.00 H new ATOM 0 HD22 ASN A 44 5.829 -4.018 2.444 1.00 0.00 H new ATOM 685 N SER A 45 7.135 0.401 2.429 1.00 0.00 N ATOM 686 CA SER A 45 7.220 1.851 2.468 1.00 0.00 C ATOM 687 C SER A 45 6.068 2.464 1.670 1.00 0.00 C ATOM 688 O SER A 45 6.256 2.895 0.533 1.00 0.00 O ATOM 689 CB SER A 45 8.563 2.339 1.922 1.00 0.00 C ATOM 690 OG SER A 45 9.169 3.304 2.778 1.00 0.00 O ATOM 0 H SER A 45 6.709 -0.024 3.253 1.00 0.00 H new ATOM 0 HA SER A 45 7.144 2.170 3.507 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.235 1.490 1.800 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.416 2.773 0.933 1.00 0.00 H new ATOM 0 HG SER A 45 10.025 3.589 2.395 1.00 0.00 H new ATOM 696 N GLY A 46 4.901 2.484 2.296 1.00 0.00 N ATOM 697 CA GLY A 46 3.718 3.037 1.659 1.00 0.00 C ATOM 698 C GLY A 46 3.689 2.697 0.167 1.00 0.00 C ATOM 699 O GLY A 46 4.225 3.441 -0.653 1.00 0.00 O ATOM 0 H GLY A 46 4.749 2.126 3.239 1.00 0.00 H new ATOM 0 HA2 GLY A 46 2.823 2.645 2.142 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.702 4.119 1.789 1.00 0.00 H new ATOM 703 N ALA A 47 3.059 1.573 -0.139 1.00 0.00 N ATOM 704 CA ALA A 47 2.954 1.125 -1.517 1.00 0.00 C ATOM 705 C ALA A 47 1.928 -0.007 -1.604 1.00 0.00 C ATOM 706 O ALA A 47 2.259 -1.169 -1.374 1.00 0.00 O ATOM 707 CB ALA A 47 4.334 0.701 -2.023 1.00 0.00 C ATOM 0 H ALA A 47 2.616 0.959 0.544 1.00 0.00 H new ATOM 0 HA ALA A 47 2.607 1.935 -2.158 1.00 0.00 H new ATOM 0 HB1 ALA A 47 4.255 0.365 -3.057 1.00 0.00 H new ATOM 0 HB2 ALA A 47 5.018 1.548 -1.968 1.00 0.00 H new ATOM 0 HB3 ALA A 47 4.714 -0.113 -1.405 1.00 0.00 H new ATOM 713 N VAL A 48 0.703 0.372 -1.937 1.00 0.00 N ATOM 714 CA VAL A 48 -0.374 -0.597 -2.057 1.00 0.00 C ATOM 715 C VAL A 48 -0.027 -1.605 -3.154 1.00 0.00 C ATOM 716 O VAL A 48 -0.020 -2.811 -2.915 1.00 0.00 O ATOM 717 CB VAL A 48 -1.701 0.123 -2.305 1.00 0.00 C ATOM 718 CG1 VAL A 48 -2.852 -0.876 -2.430 1.00 0.00 C ATOM 719 CG2 VAL A 48 -1.982 1.149 -1.204 1.00 0.00 C ATOM 0 H VAL A 48 0.432 1.337 -2.128 1.00 0.00 H new ATOM 0 HA VAL A 48 -0.491 -1.155 -1.128 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.620 0.659 -3.250 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.783 -0.338 -2.606 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.659 -1.550 -3.264 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.935 -1.453 -1.509 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.931 1.647 -1.404 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -2.034 0.643 -0.240 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -1.182 1.889 -1.183 1.00 0.00 H new ATOM 729 N ASP A 49 0.254 -1.073 -4.335 1.00 0.00 N ATOM 730 CA ASP A 49 0.601 -1.911 -5.470 1.00 0.00 C ATOM 731 C ASP A 49 1.524 -3.038 -5.003 1.00 0.00 C ATOM 732 O ASP A 49 1.411 -4.171 -5.467 1.00 0.00 O ATOM 733 CB ASP A 49 1.341 -1.108 -6.542 1.00 0.00 C ATOM 734 CG ASP A 49 0.502 -0.037 -7.241 1.00 0.00 C ATOM 735 OD1 ASP A 49 -0.741 -0.159 -7.179 1.00 0.00 O ATOM 736 OD2 ASP A 49 1.122 0.880 -7.822 1.00 0.00 O ATOM 0 H ASP A 49 0.248 -0.072 -4.530 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.323 -2.308 -5.890 1.00 0.00 H new ATOM 0 HB2 ASP A 49 2.206 -0.629 -6.083 1.00 0.00 H new ATOM 0 HB3 ASP A 49 1.721 -1.799 -7.294 1.00 0.00 H new ATOM 741 N ALA A 50 2.418 -2.688 -4.089 1.00 0.00 N ATOM 742 CA ALA A 50 3.360 -3.656 -3.554 1.00 0.00 C ATOM 743 C ALA A 50 2.703 -4.417 -2.401 1.00 0.00 C ATOM 744 O ALA A 50 2.533 -5.633 -2.472 1.00 0.00 O ATOM 745 CB ALA A 50 4.641 -2.938 -3.124 1.00 0.00 C ATOM 0 H ALA A 50 2.509 -1.747 -3.706 1.00 0.00 H new ATOM 0 HA ALA A 50 3.635 -4.385 -4.316 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.348 -3.664 -2.723 1.00 0.00 H new ATOM 0 HB2 ALA A 50 5.084 -2.438 -3.985 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.405 -2.200 -2.358 1.00 0.00 H new ATOM 751 N THR A 51 2.351 -3.669 -1.365 1.00 0.00 N ATOM 752 CA THR A 51 1.716 -4.258 -0.198 1.00 0.00 C ATOM 753 C THR A 51 0.714 -5.334 -0.622 1.00 0.00 C ATOM 754 O THR A 51 0.476 -6.290 0.114 1.00 0.00 O ATOM 755 CB THR A 51 1.085 -3.128 0.618 1.00 0.00 C ATOM 756 OG1 THR A 51 2.145 -2.192 0.792 1.00 0.00 O ATOM 757 CG2 THR A 51 0.732 -3.560 2.042 1.00 0.00 C ATOM 0 H THR A 51 2.494 -2.661 -1.310 1.00 0.00 H new ATOM 0 HA THR A 51 2.444 -4.767 0.434 1.00 0.00 H new ATOM 0 HB THR A 51 0.186 -2.774 0.113 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.060 -1.475 0.130 1.00 0.00 H new ATOM 0 HG21 THR A 51 0.288 -2.721 2.577 1.00 0.00 H new ATOM 0 HG22 THR A 51 0.021 -4.385 2.006 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.636 -3.882 2.559 1.00 0.00 H new ATOM 765 N ILE A 52 0.154 -5.141 -1.808 1.00 0.00 N ATOM 766 CA ILE A 52 -0.817 -6.083 -2.338 1.00 0.00 C ATOM 767 C ILE A 52 -0.111 -7.396 -2.684 1.00 0.00 C ATOM 768 O ILE A 52 -0.284 -8.399 -1.993 1.00 0.00 O ATOM 769 CB ILE A 52 -1.576 -5.465 -3.514 1.00 0.00 C ATOM 770 CG1 ILE A 52 -2.681 -4.529 -3.021 1.00 0.00 C ATOM 771 CG2 ILE A 52 -2.117 -6.549 -4.448 1.00 0.00 C ATOM 772 CD1 ILE A 52 -3.254 -3.702 -4.174 1.00 0.00 C ATOM 0 H ILE A 52 0.354 -4.347 -2.416 1.00 0.00 H new ATOM 0 HA ILE A 52 -1.572 -6.315 -1.587 1.00 0.00 H new ATOM 0 HB ILE A 52 -0.877 -4.861 -4.093 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -3.476 -5.112 -2.557 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.284 -3.864 -2.254 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -2.652 -6.083 -5.275 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.288 -7.139 -4.839 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -2.797 -7.199 -3.896 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -4.038 -3.045 -3.796 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -2.461 -3.102 -4.620 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -3.672 -4.369 -4.928 1.00 0.00 H new ATOM 784 N ASP A 53 0.670 -7.347 -3.754 1.00 0.00 N ATOM 785 CA ASP A 53 1.403 -8.520 -4.200 1.00 0.00 C ATOM 786 C ASP A 53 1.956 -9.263 -2.982 1.00 0.00 C ATOM 787 O ASP A 53 1.982 -10.493 -2.960 1.00 0.00 O ATOM 788 CB ASP A 53 2.583 -8.126 -5.090 1.00 0.00 C ATOM 789 CG ASP A 53 2.994 -9.179 -6.121 1.00 0.00 C ATOM 790 OD1 ASP A 53 2.154 -10.062 -6.397 1.00 0.00 O ATOM 791 OD2 ASP A 53 4.140 -9.077 -6.610 1.00 0.00 O ATOM 0 H ASP A 53 0.811 -6.513 -4.325 1.00 0.00 H new ATOM 0 HA ASP A 53 0.719 -9.151 -4.767 1.00 0.00 H new ATOM 0 HB2 ASP A 53 2.331 -7.204 -5.615 1.00 0.00 H new ATOM 0 HB3 ASP A 53 3.441 -7.907 -4.454 1.00 0.00 H new ATOM 796 N GLN A 54 2.386 -8.486 -1.999 1.00 0.00 N ATOM 797 CA GLN A 54 2.938 -9.055 -0.782 1.00 0.00 C ATOM 798 C GLN A 54 1.934 -10.019 -0.144 1.00 0.00 C ATOM 799 O GLN A 54 2.135 -11.232 -0.165 1.00 0.00 O ATOM 800 CB GLN A 54 3.344 -7.957 0.203 1.00 0.00 C ATOM 801 CG GLN A 54 4.786 -7.508 -0.042 1.00 0.00 C ATOM 802 CD GLN A 54 5.755 -8.248 0.883 1.00 0.00 C ATOM 803 OE1 GLN A 54 5.532 -8.388 2.074 1.00 0.00 O ATOM 804 NE2 GLN A 54 6.839 -8.713 0.269 1.00 0.00 N ATOM 0 H GLN A 54 2.363 -7.466 -2.021 1.00 0.00 H new ATOM 0 HA GLN A 54 3.837 -9.615 -1.042 1.00 0.00 H new ATOM 0 HB2 GLN A 54 2.672 -7.105 0.101 1.00 0.00 H new ATOM 0 HB3 GLN A 54 3.242 -8.324 1.224 1.00 0.00 H new ATOM 0 HG2 GLN A 54 5.057 -7.693 -1.081 1.00 0.00 H new ATOM 0 HG3 GLN A 54 4.869 -6.434 0.123 1.00 0.00 H new ATOM 0 HE21 GLN A 54 6.963 -8.560 -0.732 1.00 0.00 H new ATOM 0 HE22 GLN A 54 7.546 -9.222 0.799 1.00 0.00 H new ATOM 813 N LEU A 55 0.876 -9.442 0.406 1.00 0.00 N ATOM 814 CA LEU A 55 -0.159 -10.235 1.048 1.00 0.00 C ATOM 815 C LEU A 55 -0.709 -11.253 0.048 1.00 0.00 C ATOM 816 O LEU A 55 -1.010 -12.388 0.414 1.00 0.00 O ATOM 817 CB LEU A 55 -1.231 -9.326 1.654 1.00 0.00 C ATOM 818 CG LEU A 55 -0.726 -8.220 2.582 1.00 0.00 C ATOM 819 CD1 LEU A 55 -1.854 -7.252 2.946 1.00 0.00 C ATOM 820 CD2 LEU A 55 -0.054 -8.809 3.824 1.00 0.00 C ATOM 0 H LEU A 55 0.713 -8.435 0.420 1.00 0.00 H new ATOM 0 HA LEU A 55 0.256 -10.800 1.883 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -1.789 -8.863 0.840 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -1.934 -9.947 2.210 1.00 0.00 H new ATOM 0 HG LEU A 55 0.032 -7.646 2.048 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -1.468 -6.476 3.607 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -2.247 -6.794 2.039 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -2.651 -7.796 3.453 1.00 0.00 H new ATOM 0 HD21 LEU A 55 0.296 -8.001 4.466 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -0.771 -9.422 4.370 1.00 0.00 H new ATOM 0 HD23 LEU A 55 0.793 -9.425 3.522 1.00 0.00 H new ATOM 832 N LEU A 56 -0.825 -10.811 -1.196 1.00 0.00 N ATOM 833 CA LEU A 56 -1.334 -11.669 -2.251 1.00 0.00 C ATOM 834 C LEU A 56 -0.667 -13.042 -2.152 1.00 0.00 C ATOM 835 O LEU A 56 -1.323 -14.035 -1.841 1.00 0.00 O ATOM 836 CB LEU A 56 -1.164 -10.999 -3.616 1.00 0.00 C ATOM 837 CG LEU A 56 -2.430 -10.401 -4.233 1.00 0.00 C ATOM 838 CD1 LEU A 56 -2.087 -9.490 -5.413 1.00 0.00 C ATOM 839 CD2 LEU A 56 -3.420 -11.500 -4.626 1.00 0.00 C ATOM 0 H LEU A 56 -0.575 -9.869 -1.496 1.00 0.00 H new ATOM 0 HA LEU A 56 -2.406 -11.826 -2.131 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.422 -10.207 -3.520 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -0.757 -11.734 -4.311 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.918 -9.782 -3.480 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -3.004 -9.078 -5.833 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.447 -8.676 -5.071 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.564 -10.065 -6.177 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -4.311 -11.048 -5.062 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -2.956 -12.164 -5.355 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.699 -12.072 -3.741 1.00 0.00 H new