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 -179:sc= -5.77 (180deg=-5.8!) 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 -108:sc= -3.59! (180deg=-10.4!) USER MOD Single : A 31 ASN : amide:sc=-0.00928 X(o=-0.0093,f=-0.14) USER MOD Single : A 32 MET CE :methyl 148:sc= -0.159 (180deg=-0.982) 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= -2.24 K(o=-2.2,f=-3.1!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 96:sc= -1.42! USER MOD Single : A 54 GLN : amide:sc= -0.253 K(o=-0.25,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 304 N ALA A 21 -6.527 2.954 3.783 1.00 0.00 N ATOM 305 CA ALA A 21 -5.780 1.848 3.209 1.00 0.00 C ATOM 306 C ALA A 21 -6.067 0.575 4.008 1.00 0.00 C ATOM 307 O ALA A 21 -6.443 -0.448 3.438 1.00 0.00 O ATOM 308 CB ALA A 21 -4.290 2.196 3.183 1.00 0.00 C ATOM 0 HA ALA A 21 -6.091 1.669 2.180 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.730 1.366 2.752 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.136 3.090 2.579 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.942 2.380 4.199 1.00 0.00 H new ATOM 314 N MET A 22 -5.879 0.680 5.315 1.00 0.00 N ATOM 315 CA MET A 22 -6.114 -0.450 6.198 1.00 0.00 C ATOM 316 C MET A 22 -7.496 -1.059 5.953 1.00 0.00 C ATOM 317 O MET A 22 -7.629 -2.276 5.830 1.00 0.00 O ATOM 318 CB MET A 22 -6.008 0.008 7.654 1.00 0.00 C ATOM 319 CG MET A 22 -4.619 0.579 7.949 1.00 0.00 C ATOM 320 SD MET A 22 -3.366 -0.627 7.548 1.00 0.00 S ATOM 321 CE MET A 22 -3.559 -1.745 8.926 1.00 0.00 C ATOM 0 H MET A 22 -5.567 1.530 5.784 1.00 0.00 H new ATOM 0 HA MET A 22 -5.361 -1.211 5.992 1.00 0.00 H new ATOM 0 HB2 MET A 22 -6.767 0.764 7.857 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.209 -0.832 8.319 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.460 1.488 7.369 1.00 0.00 H new ATOM 0 HG3 MET A 22 -4.546 0.855 9.001 1.00 0.00 H new ATOM 0 HE1 MET A 22 -2.834 -2.555 8.842 1.00 0.00 H new ATOM 0 HE2 MET A 22 -3.393 -1.205 9.858 1.00 0.00 H new ATOM 0 HE3 MET A 22 -4.567 -2.159 8.920 1.00 0.00 H new ATOM 331 N ASP A 23 -8.490 -0.185 5.891 1.00 0.00 N ATOM 332 CA ASP A 23 -9.857 -0.622 5.664 1.00 0.00 C ATOM 333 C ASP A 23 -9.898 -1.541 4.441 1.00 0.00 C ATOM 334 O ASP A 23 -10.545 -2.586 4.467 1.00 0.00 O ATOM 335 CB ASP A 23 -10.777 0.569 5.391 1.00 0.00 C ATOM 336 CG ASP A 23 -12.038 0.624 6.256 1.00 0.00 C ATOM 337 OD1 ASP A 23 -13.009 -0.071 5.888 1.00 0.00 O ATOM 338 OD2 ASP A 23 -12.002 1.360 7.266 1.00 0.00 O ATOM 0 H ASP A 23 -8.376 0.823 5.994 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.197 -1.144 6.559 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.211 1.488 5.542 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.074 0.546 4.343 1.00 0.00 H new ATOM 343 N ASP A 24 -9.199 -1.117 3.399 1.00 0.00 N ATOM 344 CA ASP A 24 -9.147 -1.888 2.168 1.00 0.00 C ATOM 345 C ASP A 24 -8.535 -3.260 2.457 1.00 0.00 C ATOM 346 O ASP A 24 -9.222 -4.278 2.386 1.00 0.00 O ATOM 347 CB ASP A 24 -8.277 -1.194 1.119 1.00 0.00 C ATOM 348 CG ASP A 24 -8.215 -1.898 -0.238 1.00 0.00 C ATOM 349 OD1 ASP A 24 -9.222 -2.553 -0.584 1.00 0.00 O ATOM 350 OD2 ASP A 24 -7.163 -1.765 -0.899 1.00 0.00 O ATOM 0 H ASP A 24 -8.664 -0.249 3.381 1.00 0.00 H new ATOM 0 HA ASP A 24 -10.164 -1.983 1.787 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -8.653 -0.182 0.969 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.264 -1.104 1.511 1.00 0.00 H new ATOM 355 N PHE A 25 -7.249 -3.244 2.777 1.00 0.00 N ATOM 356 CA PHE A 25 -6.536 -4.474 3.078 1.00 0.00 C ATOM 357 C PHE A 25 -7.373 -5.387 3.977 1.00 0.00 C ATOM 358 O PHE A 25 -7.395 -6.601 3.785 1.00 0.00 O ATOM 359 CB PHE A 25 -5.257 -4.080 3.819 1.00 0.00 C ATOM 360 CG PHE A 25 -4.264 -3.286 2.968 1.00 0.00 C ATOM 361 CD1 PHE A 25 -3.905 -3.743 1.739 1.00 0.00 C ATOM 362 CD2 PHE A 25 -3.740 -2.124 3.442 1.00 0.00 C ATOM 363 CE1 PHE A 25 -2.983 -3.007 0.949 1.00 0.00 C ATOM 364 CE2 PHE A 25 -2.818 -1.387 2.652 1.00 0.00 C ATOM 365 CZ PHE A 25 -2.459 -1.844 1.422 1.00 0.00 C ATOM 0 H PHE A 25 -6.682 -2.398 2.834 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.321 -5.015 2.156 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -5.524 -3.488 4.694 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.767 -4.983 4.183 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.321 -4.666 1.363 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.025 -1.762 4.419 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.698 -3.370 -0.027 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.402 -0.464 3.028 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.758 -1.284 0.821 1.00 0.00 H new ATOM 375 N LYS A 26 -8.040 -4.766 4.938 1.00 0.00 N ATOM 376 CA LYS A 26 -8.876 -5.508 5.868 1.00 0.00 C ATOM 377 C LYS A 26 -9.894 -6.336 5.082 1.00 0.00 C ATOM 378 O LYS A 26 -10.064 -7.526 5.341 1.00 0.00 O ATOM 379 CB LYS A 26 -9.510 -4.562 6.890 1.00 0.00 C ATOM 380 CG LYS A 26 -8.605 -4.388 8.111 1.00 0.00 C ATOM 381 CD LYS A 26 -8.339 -5.732 8.793 1.00 0.00 C ATOM 382 CE LYS A 26 -8.176 -5.558 10.304 1.00 0.00 C ATOM 383 NZ LYS A 26 -9.453 -5.834 10.999 1.00 0.00 N ATOM 0 H LYS A 26 -8.019 -3.758 5.093 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.274 -6.208 6.447 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -9.694 -3.592 6.428 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.478 -4.954 7.203 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.660 -3.937 7.807 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.071 -3.703 8.819 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.162 -6.416 8.589 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.439 -6.183 8.376 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.402 -6.232 10.672 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.847 -4.543 10.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.324 -5.711 12.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.182 -5.174 10.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.751 -6.811 10.802 1.00 0.00 H new ATOM 397 N THR A 27 -10.545 -5.673 4.137 1.00 0.00 N ATOM 398 CA THR A 27 -11.542 -6.334 3.311 1.00 0.00 C ATOM 399 C THR A 27 -10.867 -7.270 2.307 1.00 0.00 C ATOM 400 O THR A 27 -11.383 -8.348 2.014 1.00 0.00 O ATOM 401 CB THR A 27 -12.401 -5.253 2.652 1.00 0.00 C ATOM 402 OG1 THR A 27 -13.667 -5.375 3.295 1.00 0.00 O ATOM 403 CG2 THR A 27 -12.699 -5.557 1.182 1.00 0.00 C ATOM 0 H THR A 27 -10.402 -4.686 3.925 1.00 0.00 H new ATOM 0 HA THR A 27 -12.195 -6.968 3.910 1.00 0.00 H new ATOM 0 HB THR A 27 -11.895 -4.291 2.728 1.00 0.00 H new ATOM 0 HG1 THR A 27 -14.285 -4.709 2.929 1.00 0.00 H new ATOM 0 HG21 THR A 27 -13.311 -4.759 0.762 1.00 0.00 H new ATOM 0 HG22 THR A 27 -11.763 -5.626 0.628 1.00 0.00 H new ATOM 0 HG23 THR A 27 -13.235 -6.503 1.108 1.00 0.00 H new ATOM 411 N MET A 28 -9.724 -6.825 1.807 1.00 0.00 N ATOM 412 CA MET A 28 -8.974 -7.610 0.841 1.00 0.00 C ATOM 413 C MET A 28 -8.558 -8.957 1.434 1.00 0.00 C ATOM 414 O MET A 28 -8.804 -10.004 0.838 1.00 0.00 O ATOM 415 CB MET A 28 -7.727 -6.834 0.412 1.00 0.00 C ATOM 416 CG MET A 28 -8.107 -5.532 -0.295 1.00 0.00 C ATOM 417 SD MET A 28 -6.636 -4.604 -0.699 1.00 0.00 S ATOM 418 CE MET A 28 -5.771 -5.811 -1.689 1.00 0.00 C ATOM 0 H MET A 28 -9.299 -5.931 2.052 1.00 0.00 H new ATOM 0 HA MET A 28 -9.613 -7.796 -0.023 1.00 0.00 H new ATOM 0 HB2 MET A 28 -7.114 -6.612 1.286 1.00 0.00 H new ATOM 0 HB3 MET A 28 -7.122 -7.450 -0.253 1.00 0.00 H new ATOM 0 HG2 MET A 28 -8.669 -5.752 -1.203 1.00 0.00 H new ATOM 0 HG3 MET A 28 -8.758 -4.937 0.346 1.00 0.00 H new ATOM 0 HE1 MET A 28 -4.918 -6.196 -1.130 1.00 0.00 H new ATOM 0 HE2 MET A 28 -6.445 -6.632 -1.934 1.00 0.00 H new ATOM 0 HE3 MET A 28 -5.420 -5.343 -2.609 1.00 0.00 H new ATOM 428 N PHE A 29 -7.935 -8.887 2.602 1.00 0.00 N ATOM 429 CA PHE A 29 -7.483 -10.089 3.282 1.00 0.00 C ATOM 430 C PHE A 29 -7.885 -10.067 4.758 1.00 0.00 C ATOM 431 O PHE A 29 -7.242 -9.404 5.571 1.00 0.00 O ATOM 432 CB PHE A 29 -5.957 -10.112 3.182 1.00 0.00 C ATOM 433 CG PHE A 29 -5.428 -10.166 1.747 1.00 0.00 C ATOM 434 CD1 PHE A 29 -5.429 -9.044 0.979 1.00 0.00 C ATOM 435 CD2 PHE A 29 -4.956 -11.337 1.240 1.00 0.00 C ATOM 436 CE1 PHE A 29 -4.939 -9.094 -0.352 1.00 0.00 C ATOM 437 CE2 PHE A 29 -4.466 -11.387 -0.091 1.00 0.00 C ATOM 438 CZ PHE A 29 -4.467 -10.265 -0.859 1.00 0.00 C ATOM 0 H PHE A 29 -7.733 -8.017 3.094 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.934 -10.969 2.823 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.558 -9.224 3.672 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.580 -10.976 3.730 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -5.803 -8.114 1.382 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -4.954 -12.228 1.850 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.941 -8.203 -0.962 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -4.092 -12.317 -0.494 1.00 0.00 H new ATOM 0 HZ PHE A 29 -4.093 -10.303 -1.871 1.00 0.00 H new ATOM 448 N PRO A 30 -8.975 -10.819 5.068 1.00 0.00 N ATOM 449 CA PRO A 30 -9.471 -10.892 6.432 1.00 0.00 C ATOM 450 C PRO A 30 -8.571 -11.779 7.295 1.00 0.00 C ATOM 451 O PRO A 30 -8.484 -11.587 8.507 1.00 0.00 O ATOM 452 CB PRO A 30 -10.888 -11.427 6.307 1.00 0.00 C ATOM 453 CG PRO A 30 -10.972 -12.070 4.932 1.00 0.00 C ATOM 454 CD PRO A 30 -9.762 -11.616 4.131 1.00 0.00 C ATOM 0 HA PRO A 30 -9.468 -9.924 6.934 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.102 -12.153 7.091 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -11.619 -10.624 6.408 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.987 -13.156 5.019 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -11.894 -11.778 4.430 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -9.192 -12.467 3.759 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.060 -11.027 3.263 1.00 0.00 H new ATOM 462 N ASN A 31 -7.925 -12.730 6.637 1.00 0.00 N ATOM 463 CA ASN A 31 -7.035 -13.646 7.330 1.00 0.00 C ATOM 464 C ASN A 31 -5.803 -12.882 7.819 1.00 0.00 C ATOM 465 O ASN A 31 -5.104 -13.338 8.722 1.00 0.00 O ATOM 466 CB ASN A 31 -6.560 -14.763 6.398 1.00 0.00 C ATOM 467 CG ASN A 31 -7.171 -16.107 6.797 1.00 0.00 C ATOM 468 OD1 ASN A 31 -7.074 -16.551 7.929 1.00 0.00 O ATOM 469 ND2 ASN A 31 -7.804 -16.729 5.806 1.00 0.00 N ATOM 0 H ASN A 31 -8.000 -12.886 5.632 1.00 0.00 H new ATOM 0 HA ASN A 31 -7.583 -14.082 8.165 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -6.835 -14.525 5.370 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.473 -14.830 6.430 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -8.245 -17.634 5.971 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -7.848 -16.301 4.881 1.00 0.00 H new ATOM 476 N MET A 32 -5.575 -11.733 7.200 1.00 0.00 N ATOM 477 CA MET A 32 -4.439 -10.901 7.561 1.00 0.00 C ATOM 478 C MET A 32 -4.675 -10.204 8.902 1.00 0.00 C ATOM 479 O MET A 32 -5.783 -10.233 9.434 1.00 0.00 O ATOM 480 CB MET A 32 -4.209 -9.851 6.472 1.00 0.00 C ATOM 481 CG MET A 32 -2.998 -10.212 5.610 1.00 0.00 C ATOM 482 SD MET A 32 -3.122 -11.906 5.061 1.00 0.00 S ATOM 483 CE MET A 32 -1.594 -12.049 4.149 1.00 0.00 C ATOM 0 H MET A 32 -6.157 -11.358 6.451 1.00 0.00 H new ATOM 0 HA MET A 32 -3.560 -11.538 7.654 1.00 0.00 H new ATOM 0 HB2 MET A 32 -5.097 -9.773 5.844 1.00 0.00 H new ATOM 0 HB3 MET A 32 -4.055 -8.874 6.930 1.00 0.00 H new ATOM 0 HG2 MET A 32 -2.942 -9.545 4.749 1.00 0.00 H new ATOM 0 HG3 MET A 32 -2.080 -10.073 6.181 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.221 -13.071 4.222 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.770 -11.801 3.102 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.856 -11.363 4.565 1.00 0.00 H new ATOM 493 N ASP A 33 -3.614 -9.594 9.409 1.00 0.00 N ATOM 494 CA ASP A 33 -3.691 -8.890 10.678 1.00 0.00 C ATOM 495 C ASP A 33 -3.270 -7.433 10.475 1.00 0.00 C ATOM 496 O ASP A 33 -2.352 -7.150 9.706 1.00 0.00 O ATOM 497 CB ASP A 33 -2.751 -9.513 11.712 1.00 0.00 C ATOM 498 CG ASP A 33 -3.426 -9.970 13.007 1.00 0.00 C ATOM 499 OD1 ASP A 33 -4.582 -10.436 12.911 1.00 0.00 O ATOM 500 OD2 ASP A 33 -2.771 -9.843 14.064 1.00 0.00 O ATOM 0 H ASP A 33 -2.696 -9.573 8.964 1.00 0.00 H new ATOM 0 HA ASP A 33 -4.718 -8.956 11.038 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -2.252 -10.369 11.258 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -1.976 -8.788 11.960 1.00 0.00 H new ATOM 505 N TYR A 34 -3.961 -6.547 11.177 1.00 0.00 N ATOM 506 CA TYR A 34 -3.671 -5.127 11.083 1.00 0.00 C ATOM 507 C TYR A 34 -2.173 -4.862 11.248 1.00 0.00 C ATOM 508 O TYR A 34 -1.641 -3.909 10.679 1.00 0.00 O ATOM 509 CB TYR A 34 -4.424 -4.465 12.239 1.00 0.00 C ATOM 510 CG TYR A 34 -4.676 -2.969 12.042 1.00 0.00 C ATOM 511 CD1 TYR A 34 -5.644 -2.544 11.154 1.00 0.00 C ATOM 512 CD2 TYR A 34 -3.937 -2.045 12.752 1.00 0.00 C ATOM 513 CE1 TYR A 34 -5.882 -1.136 10.968 1.00 0.00 C ATOM 514 CE2 TYR A 34 -4.175 -0.637 12.566 1.00 0.00 C ATOM 515 CZ TYR A 34 -5.136 -0.252 11.683 1.00 0.00 C ATOM 516 OH TYR A 34 -5.361 1.078 11.508 1.00 0.00 O ATOM 0 H TYR A 34 -4.721 -6.786 11.814 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.972 -4.737 10.111 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -5.381 -4.970 12.372 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -3.857 -4.609 13.159 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -6.223 -3.267 10.599 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -3.180 -2.378 13.447 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -6.636 -0.790 10.276 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -3.604 0.097 13.115 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.756 1.591 12.084 1.00 0.00 H new ATOM 526 N ASP A 35 -1.534 -5.721 12.029 1.00 0.00 N ATOM 527 CA ASP A 35 -0.108 -5.592 12.275 1.00 0.00 C ATOM 528 C ASP A 35 0.664 -6.089 11.051 1.00 0.00 C ATOM 529 O ASP A 35 1.698 -5.526 10.695 1.00 0.00 O ATOM 530 CB ASP A 35 0.321 -6.433 13.479 1.00 0.00 C ATOM 531 CG ASP A 35 0.643 -5.634 14.744 1.00 0.00 C ATOM 532 OD1 ASP A 35 0.925 -4.426 14.596 1.00 0.00 O ATOM 533 OD2 ASP A 35 0.599 -6.251 15.830 1.00 0.00 O ATOM 0 H ASP A 35 -1.978 -6.509 12.500 1.00 0.00 H new ATOM 0 HA ASP A 35 0.106 -4.542 12.474 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.473 -7.143 13.708 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.200 -7.016 13.202 1.00 0.00 H new ATOM 538 N ILE A 36 0.132 -7.138 10.442 1.00 0.00 N ATOM 539 CA ILE A 36 0.758 -7.717 9.266 1.00 0.00 C ATOM 540 C ILE A 36 0.584 -6.766 8.080 1.00 0.00 C ATOM 541 O ILE A 36 1.550 -6.446 7.390 1.00 0.00 O ATOM 542 CB ILE A 36 0.217 -9.125 9.010 1.00 0.00 C ATOM 543 CG1 ILE A 36 0.365 -10.005 10.253 1.00 0.00 C ATOM 544 CG2 ILE A 36 0.880 -9.753 7.782 1.00 0.00 C ATOM 545 CD1 ILE A 36 1.717 -9.772 10.931 1.00 0.00 C ATOM 0 H ILE A 36 -0.726 -7.602 10.741 1.00 0.00 H new ATOM 0 HA ILE A 36 1.830 -7.836 9.425 1.00 0.00 H new ATOM 0 HB ILE A 36 -0.849 -9.046 8.796 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -0.440 -9.788 10.955 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.270 -11.054 9.974 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.477 -10.753 7.623 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.679 -9.137 6.905 1.00 0.00 H new ATOM 0 HG23 ILE A 36 1.956 -9.816 7.942 1.00 0.00 H new ATOM 0 HD11 ILE A 36 1.797 -10.409 11.812 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.520 -10.013 10.234 1.00 0.00 H new ATOM 0 HD13 ILE A 36 1.798 -8.727 11.231 1.00 0.00 H new ATOM 557 N ILE A 37 -0.655 -6.342 7.880 1.00 0.00 N ATOM 558 CA ILE A 37 -0.968 -5.434 6.789 1.00 0.00 C ATOM 559 C ILE A 37 0.006 -4.255 6.817 1.00 0.00 C ATOM 560 O ILE A 37 0.656 -3.958 5.816 1.00 0.00 O ATOM 561 CB ILE A 37 -2.439 -5.018 6.845 1.00 0.00 C ATOM 562 CG1 ILE A 37 -3.354 -6.182 6.459 1.00 0.00 C ATOM 563 CG2 ILE A 37 -2.692 -3.780 5.981 1.00 0.00 C ATOM 564 CD1 ILE A 37 -4.606 -6.210 7.338 1.00 0.00 C ATOM 0 H ILE A 37 -1.454 -6.610 8.455 1.00 0.00 H new ATOM 0 HA ILE A 37 -0.837 -5.933 5.829 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.678 -4.748 7.874 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.642 -6.091 5.412 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.813 -7.123 6.560 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -3.745 -3.505 6.038 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -2.081 -2.953 6.343 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.430 -3.999 4.946 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -5.239 -7.047 7.043 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -4.315 -6.326 8.382 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -5.157 -5.277 7.216 1.00 0.00 H new ATOM 576 N GLU A 38 0.077 -3.615 7.975 1.00 0.00 N ATOM 577 CA GLU A 38 0.962 -2.475 8.147 1.00 0.00 C ATOM 578 C GLU A 38 2.418 -2.896 7.937 1.00 0.00 C ATOM 579 O GLU A 38 3.168 -2.221 7.233 1.00 0.00 O ATOM 580 CB GLU A 38 0.770 -1.834 9.523 1.00 0.00 C ATOM 581 CG GLU A 38 -0.605 -1.171 9.631 1.00 0.00 C ATOM 582 CD GLU A 38 -0.490 0.234 10.227 1.00 0.00 C ATOM 583 OE1 GLU A 38 0.555 0.873 9.977 1.00 0.00 O ATOM 584 OE2 GLU A 38 -1.450 0.637 10.918 1.00 0.00 O ATOM 0 H GLU A 38 -0.464 -3.864 8.803 1.00 0.00 H new ATOM 0 HA GLU A 38 0.708 -1.727 7.396 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.874 -2.592 10.299 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.550 -1.092 9.695 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -1.064 -1.115 8.644 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.259 -1.782 10.253 1.00 0.00 H new ATOM 591 N CYS A 39 2.774 -4.010 8.560 1.00 0.00 N ATOM 592 CA CYS A 39 4.126 -4.530 8.450 1.00 0.00 C ATOM 593 C CYS A 39 4.551 -4.457 6.982 1.00 0.00 C ATOM 594 O CYS A 39 5.619 -3.934 6.666 1.00 0.00 O ATOM 595 CB CYS A 39 4.233 -5.951 9.005 1.00 0.00 C ATOM 596 SG CYS A 39 5.330 -5.970 10.471 1.00 0.00 S ATOM 0 H CYS A 39 2.149 -4.567 9.143 1.00 0.00 H new ATOM 0 HA CYS A 39 4.801 -3.923 9.053 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.244 -6.320 9.276 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.624 -6.621 8.239 1.00 0.00 H new ATOM 0 HG CYS A 39 5.412 -7.181 10.936 1.00 0.00 H new ATOM 602 N VAL A 40 3.693 -4.989 6.124 1.00 0.00 N ATOM 603 CA VAL A 40 3.966 -4.992 4.697 1.00 0.00 C ATOM 604 C VAL A 40 4.054 -3.548 4.196 1.00 0.00 C ATOM 605 O VAL A 40 5.003 -3.185 3.503 1.00 0.00 O ATOM 606 CB VAL A 40 2.906 -5.815 3.962 1.00 0.00 C ATOM 607 CG1 VAL A 40 3.316 -6.066 2.510 1.00 0.00 C ATOM 608 CG2 VAL A 40 2.634 -7.133 4.691 1.00 0.00 C ATOM 0 H VAL A 40 2.808 -5.421 6.390 1.00 0.00 H new ATOM 0 HA VAL A 40 4.926 -5.467 4.493 1.00 0.00 H new ATOM 0 HB VAL A 40 1.981 -5.239 3.953 1.00 0.00 H new ATOM 0 HG11 VAL A 40 2.545 -6.653 2.011 1.00 0.00 H new ATOM 0 HG12 VAL A 40 3.436 -5.112 1.996 1.00 0.00 H new ATOM 0 HG13 VAL A 40 4.259 -6.612 2.487 1.00 0.00 H new ATOM 0 HG21 VAL A 40 1.877 -7.699 4.148 1.00 0.00 H new ATOM 0 HG22 VAL A 40 3.554 -7.715 4.745 1.00 0.00 H new ATOM 0 HG23 VAL A 40 2.277 -6.924 5.700 1.00 0.00 H new ATOM 618 N LEU A 41 3.052 -2.765 4.568 1.00 0.00 N ATOM 619 CA LEU A 41 3.005 -1.369 4.166 1.00 0.00 C ATOM 620 C LEU A 41 4.388 -0.743 4.350 1.00 0.00 C ATOM 621 O LEU A 41 4.922 -0.126 3.429 1.00 0.00 O ATOM 622 CB LEU A 41 1.892 -0.634 4.914 1.00 0.00 C ATOM 623 CG LEU A 41 0.470 -0.865 4.398 1.00 0.00 C ATOM 624 CD1 LEU A 41 -0.554 -0.125 5.261 1.00 0.00 C ATOM 625 CD2 LEU A 41 0.355 -0.485 2.920 1.00 0.00 C ATOM 0 H LEU A 41 2.267 -3.070 5.143 1.00 0.00 H new ATOM 0 HA LEU A 41 2.756 -1.285 3.108 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.929 -0.930 5.962 1.00 0.00 H new ATOM 0 HB3 LEU A 41 2.101 0.435 4.877 1.00 0.00 H new ATOM 0 HG LEU A 41 0.247 -1.929 4.476 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.556 -0.306 4.872 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -0.492 -0.485 6.288 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.344 0.944 5.238 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.665 -0.659 2.578 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.605 0.568 2.795 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.043 -1.094 2.333 1.00 0.00 H new ATOM 637 N ARG A 42 4.930 -0.922 5.546 1.00 0.00 N ATOM 638 CA ARG A 42 6.241 -0.382 5.863 1.00 0.00 C ATOM 639 C ARG A 42 7.334 -1.216 5.194 1.00 0.00 C ATOM 640 O ARG A 42 8.227 -0.672 4.545 1.00 0.00 O ATOM 641 CB ARG A 42 6.477 -0.360 7.374 1.00 0.00 C ATOM 642 CG ARG A 42 5.268 0.222 8.110 1.00 0.00 C ATOM 643 CD ARG A 42 5.709 1.202 9.199 1.00 0.00 C ATOM 644 NE ARG A 42 4.567 1.524 10.082 1.00 0.00 N ATOM 645 CZ ARG A 42 4.074 0.690 11.008 1.00 0.00 C ATOM 646 NH1 ARG A 42 4.620 -0.521 11.177 1.00 0.00 N ATOM 647 NH2 ARG A 42 3.034 1.068 11.765 1.00 0.00 N ATOM 0 H ARG A 42 4.484 -1.434 6.308 1.00 0.00 H new ATOM 0 HA ARG A 42 6.279 0.640 5.487 1.00 0.00 H new ATOM 0 HB2 ARG A 42 6.671 -1.372 7.730 1.00 0.00 H new ATOM 0 HB3 ARG A 42 7.364 0.233 7.598 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.616 0.731 7.400 1.00 0.00 H new ATOM 0 HG3 ARG A 42 4.686 -0.585 8.556 1.00 0.00 H new ATOM 0 HD2 ARG A 42 6.520 0.768 9.784 1.00 0.00 H new ATOM 0 HD3 ARG A 42 6.096 2.114 8.744 1.00 0.00 H new ATOM 0 HE ARG A 42 4.127 2.438 9.980 1.00 0.00 H new ATOM 0 HH11 ARG A 42 5.411 -0.809 10.601 1.00 0.00 H new ATOM 0 HH12 ARG A 42 4.245 -1.156 11.882 1.00 0.00 H new ATOM 0 HH21 ARG A 42 2.618 1.990 11.636 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.659 0.433 12.470 1.00 0.00 H new ATOM 661 N ALA A 43 7.230 -2.525 5.375 1.00 0.00 N ATOM 662 CA ALA A 43 8.199 -3.440 4.797 1.00 0.00 C ATOM 663 C ALA A 43 8.418 -3.082 3.326 1.00 0.00 C ATOM 664 O ALA A 43 9.518 -3.247 2.800 1.00 0.00 O ATOM 665 CB ALA A 43 7.715 -4.880 4.981 1.00 0.00 C ATOM 0 H ALA A 43 6.489 -2.973 5.914 1.00 0.00 H new ATOM 0 HA ALA A 43 9.160 -3.352 5.304 1.00 0.00 H new ATOM 0 HB1 ALA A 43 8.442 -5.566 4.547 1.00 0.00 H new ATOM 0 HB2 ALA A 43 7.604 -5.093 6.044 1.00 0.00 H new ATOM 0 HB3 ALA A 43 6.754 -5.007 4.483 1.00 0.00 H new ATOM 671 N ASN A 44 7.353 -2.599 2.702 1.00 0.00 N ATOM 672 CA ASN A 44 7.416 -2.217 1.302 1.00 0.00 C ATOM 673 C ASN A 44 7.723 -0.721 1.199 1.00 0.00 C ATOM 674 O ASN A 44 8.283 -0.266 0.203 1.00 0.00 O ATOM 675 CB ASN A 44 6.080 -2.474 0.601 1.00 0.00 C ATOM 676 CG ASN A 44 5.856 -3.971 0.381 1.00 0.00 C ATOM 677 OD1 ASN A 44 5.796 -4.459 -0.735 1.00 0.00 O ATOM 678 ND2 ASN A 44 5.735 -4.671 1.506 1.00 0.00 N ATOM 0 H ASN A 44 6.442 -2.464 3.141 1.00 0.00 H new ATOM 0 HA ASN A 44 8.195 -2.812 0.825 1.00 0.00 H new ATOM 0 HB2 ASN A 44 5.266 -2.065 1.200 1.00 0.00 H new ATOM 0 HB3 ASN A 44 6.062 -1.955 -0.357 1.00 0.00 H new ATOM 0 HD21 ASN A 44 5.582 -5.679 1.466 1.00 0.00 H new ATOM 0 HD22 ASN A 44 5.795 -4.200 2.409 1.00 0.00 H new ATOM 685 N SER A 45 7.343 0.001 2.243 1.00 0.00 N ATOM 686 CA SER A 45 7.570 1.436 2.283 1.00 0.00 C ATOM 687 C SER A 45 6.432 2.167 1.568 1.00 0.00 C ATOM 688 O SER A 45 6.581 2.584 0.420 1.00 0.00 O ATOM 689 CB SER A 45 8.915 1.798 1.648 1.00 0.00 C ATOM 690 OG SER A 45 9.600 2.805 2.387 1.00 0.00 O ATOM 0 H SER A 45 6.879 -0.381 3.068 1.00 0.00 H new ATOM 0 HA SER A 45 7.595 1.749 3.327 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.539 0.906 1.586 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.753 2.145 0.627 1.00 0.00 H new ATOM 0 HG SER A 45 10.454 3.007 1.951 1.00 0.00 H new ATOM 696 N GLY A 46 5.320 2.300 2.276 1.00 0.00 N ATOM 697 CA GLY A 46 4.157 2.973 1.724 1.00 0.00 C ATOM 698 C GLY A 46 3.990 2.649 0.238 1.00 0.00 C ATOM 699 O GLY A 46 4.477 3.385 -0.620 1.00 0.00 O ATOM 0 H GLY A 46 5.200 1.953 3.228 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.263 2.668 2.269 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.259 4.050 1.856 1.00 0.00 H new ATOM 703 N ALA A 47 3.301 1.547 -0.022 1.00 0.00 N ATOM 704 CA ALA A 47 3.065 1.117 -1.389 1.00 0.00 C ATOM 705 C ALA A 47 2.004 0.014 -1.396 1.00 0.00 C ATOM 706 O ALA A 47 2.322 -1.158 -1.202 1.00 0.00 O ATOM 707 CB ALA A 47 4.384 0.662 -2.017 1.00 0.00 C ATOM 0 H ALA A 47 2.899 0.939 0.692 1.00 0.00 H new ATOM 0 HA ALA A 47 2.686 1.943 -1.991 1.00 0.00 H new ATOM 0 HB1 ALA A 47 4.206 0.339 -3.043 1.00 0.00 H new ATOM 0 HB2 ALA A 47 5.093 1.490 -2.015 1.00 0.00 H new ATOM 0 HB3 ALA A 47 4.794 -0.168 -1.441 1.00 0.00 H new ATOM 713 N VAL A 48 0.766 0.429 -1.622 1.00 0.00 N ATOM 714 CA VAL A 48 -0.343 -0.509 -1.656 1.00 0.00 C ATOM 715 C VAL A 48 -0.135 -1.494 -2.808 1.00 0.00 C ATOM 716 O VAL A 48 -0.070 -2.703 -2.591 1.00 0.00 O ATOM 717 CB VAL A 48 -1.668 0.251 -1.750 1.00 0.00 C ATOM 718 CG1 VAL A 48 -2.852 -0.717 -1.801 1.00 0.00 C ATOM 719 CG2 VAL A 48 -1.816 1.239 -0.592 1.00 0.00 C ATOM 0 H VAL A 48 0.507 1.402 -1.783 1.00 0.00 H new ATOM 0 HA VAL A 48 -0.382 -1.090 -0.734 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.662 0.822 -2.678 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.782 -0.152 -1.868 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.757 -1.363 -2.674 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.862 -1.327 -0.898 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.766 1.766 -0.682 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.790 0.698 0.354 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.998 1.959 -0.621 1.00 0.00 H new ATOM 729 N ASP A 49 -0.038 -0.941 -4.008 1.00 0.00 N ATOM 730 CA ASP A 49 0.160 -1.756 -5.194 1.00 0.00 C ATOM 731 C ASP A 49 1.149 -2.879 -4.876 1.00 0.00 C ATOM 732 O ASP A 49 1.057 -3.970 -5.438 1.00 0.00 O ATOM 733 CB ASP A 49 0.740 -0.927 -6.342 1.00 0.00 C ATOM 734 CG ASP A 49 -0.284 -0.103 -7.126 1.00 0.00 C ATOM 735 OD1 ASP A 49 -1.279 -0.713 -7.575 1.00 0.00 O ATOM 736 OD2 ASP A 49 -0.049 1.117 -7.259 1.00 0.00 O ATOM 0 H ASP A 49 -0.093 0.062 -4.184 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.808 -2.158 -5.493 1.00 0.00 H new ATOM 0 HB2 ASP A 49 1.494 -0.252 -5.938 1.00 0.00 H new ATOM 0 HB3 ASP A 49 1.250 -1.598 -7.033 1.00 0.00 H new ATOM 741 N ALA A 50 2.073 -2.574 -3.976 1.00 0.00 N ATOM 742 CA ALA A 50 3.078 -3.545 -3.577 1.00 0.00 C ATOM 743 C ALA A 50 2.551 -4.362 -2.396 1.00 0.00 C ATOM 744 O ALA A 50 2.510 -5.590 -2.455 1.00 0.00 O ATOM 745 CB ALA A 50 4.385 -2.820 -3.248 1.00 0.00 C ATOM 0 H ALA A 50 2.147 -1.669 -3.512 1.00 0.00 H new ATOM 0 HA ALA A 50 3.286 -4.239 -4.391 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.139 -3.548 -2.949 1.00 0.00 H new ATOM 0 HB2 ALA A 50 4.732 -2.279 -4.128 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.216 -2.117 -2.433 1.00 0.00 H new ATOM 751 N THR A 51 2.160 -3.647 -1.351 1.00 0.00 N ATOM 752 CA THR A 51 1.637 -4.291 -0.157 1.00 0.00 C ATOM 753 C THR A 51 0.661 -5.406 -0.537 1.00 0.00 C ATOM 754 O THR A 51 0.497 -6.372 0.206 1.00 0.00 O ATOM 755 CB THR A 51 1.011 -3.210 0.727 1.00 0.00 C ATOM 756 OG1 THR A 51 2.059 -2.262 0.910 1.00 0.00 O ATOM 757 CG2 THR A 51 0.711 -3.712 2.141 1.00 0.00 C ATOM 0 H THR A 51 2.195 -2.629 -1.306 1.00 0.00 H new ATOM 0 HA THR A 51 2.431 -4.776 0.411 1.00 0.00 H new ATOM 0 HB THR A 51 0.090 -2.852 0.266 1.00 0.00 H new ATOM 0 HG1 THR A 51 1.968 -1.543 0.251 1.00 0.00 H new ATOM 0 HG21 THR A 51 0.268 -2.906 2.727 1.00 0.00 H new ATOM 0 HG22 THR A 51 0.014 -4.549 2.090 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.636 -4.039 2.615 1.00 0.00 H new ATOM 765 N ILE A 52 0.039 -5.235 -1.694 1.00 0.00 N ATOM 766 CA ILE A 52 -0.917 -6.215 -2.182 1.00 0.00 C ATOM 767 C ILE A 52 -0.165 -7.455 -2.671 1.00 0.00 C ATOM 768 O ILE A 52 -0.281 -8.528 -2.082 1.00 0.00 O ATOM 769 CB ILE A 52 -1.830 -5.593 -3.240 1.00 0.00 C ATOM 770 CG1 ILE A 52 -2.775 -4.566 -2.612 1.00 0.00 C ATOM 771 CG2 ILE A 52 -2.589 -6.673 -4.013 1.00 0.00 C ATOM 772 CD1 ILE A 52 -3.503 -3.760 -3.690 1.00 0.00 C ATOM 0 H ILE A 52 0.178 -4.432 -2.308 1.00 0.00 H new ATOM 0 HA ILE A 52 -1.576 -6.538 -1.376 1.00 0.00 H new ATOM 0 HB ILE A 52 -1.207 -5.061 -3.959 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -3.503 -5.075 -1.980 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.210 -3.892 -1.968 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -3.231 -6.204 -4.759 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.878 -7.333 -4.510 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -3.200 -7.253 -3.322 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -4.168 -3.037 -3.217 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -2.774 -3.233 -4.305 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -4.087 -4.434 -4.317 1.00 0.00 H new ATOM 784 N ASP A 53 0.590 -7.265 -3.743 1.00 0.00 N ATOM 785 CA ASP A 53 1.360 -8.354 -4.318 1.00 0.00 C ATOM 786 C ASP A 53 1.972 -9.190 -3.193 1.00 0.00 C ATOM 787 O ASP A 53 2.074 -10.411 -3.306 1.00 0.00 O ATOM 788 CB ASP A 53 2.502 -7.823 -5.187 1.00 0.00 C ATOM 789 CG ASP A 53 2.961 -8.766 -6.300 1.00 0.00 C ATOM 790 OD1 ASP A 53 2.118 -9.578 -6.740 1.00 0.00 O ATOM 791 OD2 ASP A 53 4.144 -8.654 -6.687 1.00 0.00 O ATOM 0 H ASP A 53 0.685 -6.373 -4.228 1.00 0.00 H new ATOM 0 HA ASP A 53 0.688 -8.954 -4.932 1.00 0.00 H new ATOM 0 HB2 ASP A 53 2.188 -6.881 -5.636 1.00 0.00 H new ATOM 0 HB3 ASP A 53 3.354 -7.602 -4.545 1.00 0.00 H new ATOM 796 N GLN A 54 2.363 -8.500 -2.132 1.00 0.00 N ATOM 797 CA GLN A 54 2.962 -9.163 -0.986 1.00 0.00 C ATOM 798 C GLN A 54 1.941 -10.079 -0.309 1.00 0.00 C ATOM 799 O GLN A 54 2.047 -11.302 -0.391 1.00 0.00 O ATOM 800 CB GLN A 54 3.526 -8.144 0.005 1.00 0.00 C ATOM 801 CG GLN A 54 5.014 -8.392 0.261 1.00 0.00 C ATOM 802 CD GLN A 54 5.223 -9.652 1.104 1.00 0.00 C ATOM 803 OE1 GLN A 54 4.720 -10.722 0.802 1.00 0.00 O ATOM 804 NE2 GLN A 54 5.990 -9.466 2.174 1.00 0.00 N ATOM 0 H GLN A 54 2.277 -7.488 -2.042 1.00 0.00 H new ATOM 0 HA GLN A 54 3.792 -9.775 -1.339 1.00 0.00 H new ATOM 0 HB2 GLN A 54 3.384 -7.136 -0.384 1.00 0.00 H new ATOM 0 HB3 GLN A 54 2.977 -8.203 0.945 1.00 0.00 H new ATOM 0 HG2 GLN A 54 5.538 -8.495 -0.689 1.00 0.00 H new ATOM 0 HG3 GLN A 54 5.447 -7.532 0.772 1.00 0.00 H new ATOM 0 HE21 GLN A 54 6.379 -8.544 2.368 1.00 0.00 H new ATOM 0 HE22 GLN A 54 6.189 -10.246 2.801 1.00 0.00 H new ATOM 813 N LEU A 55 0.974 -9.453 0.345 1.00 0.00 N ATOM 814 CA LEU A 55 -0.066 -10.196 1.036 1.00 0.00 C ATOM 815 C LEU A 55 -0.589 -11.304 0.120 1.00 0.00 C ATOM 816 O LEU A 55 -0.997 -12.364 0.592 1.00 0.00 O ATOM 817 CB LEU A 55 -1.157 -9.249 1.539 1.00 0.00 C ATOM 818 CG LEU A 55 -0.695 -8.131 2.476 1.00 0.00 C ATOM 819 CD1 LEU A 55 -1.716 -6.993 2.517 1.00 0.00 C ATOM 820 CD2 LEU A 55 -0.389 -8.677 3.872 1.00 0.00 C ATOM 0 H LEU A 55 0.889 -8.439 0.411 1.00 0.00 H new ATOM 0 HA LEU A 55 0.339 -10.680 1.925 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -1.643 -8.795 0.675 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -1.913 -9.840 2.056 1.00 0.00 H new ATOM 0 HG LEU A 55 0.233 -7.717 2.082 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -1.363 -6.212 3.190 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -1.841 -6.580 1.516 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -2.672 -7.375 2.874 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -0.063 -7.862 4.518 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -1.287 -9.133 4.289 1.00 0.00 H new ATOM 0 HD23 LEU A 55 0.401 -9.425 3.805 1.00 0.00 H new ATOM 832 N LEU A 56 -0.559 -11.022 -1.174 1.00 0.00 N ATOM 833 CA LEU A 56 -1.025 -11.982 -2.161 1.00 0.00 C ATOM 834 C LEU A 56 -0.223 -13.278 -2.022 1.00 0.00 C ATOM 835 O LEU A 56 -0.765 -14.307 -1.621 1.00 0.00 O ATOM 836 CB LEU A 56 -0.975 -11.375 -3.564 1.00 0.00 C ATOM 837 CG LEU A 56 -2.174 -10.514 -3.966 1.00 0.00 C ATOM 838 CD1 LEU A 56 -1.768 -9.450 -4.988 1.00 0.00 C ATOM 839 CD2 LEU A 56 -3.328 -11.382 -4.470 1.00 0.00 C ATOM 0 H LEU A 56 -0.219 -10.142 -1.562 1.00 0.00 H new ATOM 0 HA LEU A 56 -2.071 -12.233 -1.985 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.074 -10.767 -3.643 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -0.877 -12.186 -4.286 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.529 -9.989 -3.079 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -2.639 -8.852 -5.256 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.003 -8.804 -4.556 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.372 -9.935 -5.880 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -4.167 -10.745 -4.749 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -3.001 -11.953 -5.339 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.639 -12.067 -3.682 1.00 0.00 H new