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 Set 1.1: A 44 ASN : amide:sc= -1.23! C(o=-2.9!,f=-6.5!) USER MOD Set 1.2: A 54 GLN : amide:sc= -1.7 K(o=-2.9,f=-4.8!) USER MOD Single : A 22 MET CE :methyl -179:sc= -4.6 (180deg=-4.69) 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 -138:sc= -0.384 (180deg=-4.43!) USER MOD Single : A 31 ASN : amide:sc= -0.0157 K(o=-0.016,f=-0.54) USER MOD Single : A 32 MET CE :methyl 159:sc= -0.166 (180deg=-1.02) 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 45 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 100:sc= 0.273 USER MOD ----------------------------------------------------------------- ATOM 304 N ALA A 21 -6.739 2.791 3.523 1.00 0.00 N ATOM 305 CA ALA A 21 -5.934 1.734 2.935 1.00 0.00 C ATOM 306 C ALA A 21 -6.140 0.441 3.726 1.00 0.00 C ATOM 307 O ALA A 21 -6.468 -0.596 3.153 1.00 0.00 O ATOM 308 CB ALA A 21 -4.468 2.169 2.899 1.00 0.00 C ATOM 0 HA ALA A 21 -6.243 1.543 1.907 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.864 1.376 2.458 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.372 3.074 2.300 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.122 2.367 3.914 1.00 0.00 H new ATOM 314 N MET A 22 -5.938 0.546 5.032 1.00 0.00 N ATOM 315 CA MET A 22 -6.097 -0.602 5.908 1.00 0.00 C ATOM 316 C MET A 22 -7.419 -1.322 5.634 1.00 0.00 C ATOM 317 O MET A 22 -7.446 -2.544 5.493 1.00 0.00 O ATOM 318 CB MET A 22 -6.060 -0.140 7.366 1.00 0.00 C ATOM 319 CG MET A 22 -4.722 0.523 7.698 1.00 0.00 C ATOM 320 SD MET A 22 -3.380 -0.595 7.333 1.00 0.00 S ATOM 321 CE MET A 22 -3.589 -1.773 8.658 1.00 0.00 C ATOM 0 H MET A 22 -5.666 1.408 5.504 1.00 0.00 H new ATOM 0 HA MET A 22 -5.280 -1.298 5.717 1.00 0.00 H new ATOM 0 HB2 MET A 22 -6.873 0.562 7.549 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.221 -0.993 8.026 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.609 1.441 7.121 1.00 0.00 H new ATOM 0 HG3 MET A 22 -4.697 0.803 8.751 1.00 0.00 H new ATOM 0 HE1 MET A 22 -2.815 -2.537 8.591 1.00 0.00 H new ATOM 0 HE2 MET A 22 -3.510 -1.260 9.617 1.00 0.00 H new ATOM 0 HE3 MET A 22 -4.570 -2.242 8.577 1.00 0.00 H new ATOM 331 N ASP A 23 -8.482 -0.535 5.565 1.00 0.00 N ATOM 332 CA ASP A 23 -9.804 -1.082 5.310 1.00 0.00 C ATOM 333 C ASP A 23 -9.741 -2.010 4.095 1.00 0.00 C ATOM 334 O ASP A 23 -10.249 -3.129 4.138 1.00 0.00 O ATOM 335 CB ASP A 23 -10.811 0.029 5.005 1.00 0.00 C ATOM 336 CG ASP A 23 -12.084 -0.002 5.853 1.00 0.00 C ATOM 337 OD1 ASP A 23 -12.813 -1.012 5.745 1.00 0.00 O ATOM 338 OD2 ASP A 23 -12.300 0.985 6.589 1.00 0.00 O ATOM 0 H ASP A 23 -8.455 0.478 5.681 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.123 -1.622 6.201 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.321 0.992 5.147 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.091 -0.034 3.953 1.00 0.00 H new ATOM 343 N ASP A 24 -9.112 -1.511 3.041 1.00 0.00 N ATOM 344 CA ASP A 24 -8.976 -2.281 1.817 1.00 0.00 C ATOM 345 C ASP A 24 -8.376 -3.650 2.144 1.00 0.00 C ATOM 346 O ASP A 24 -8.974 -4.682 1.844 1.00 0.00 O ATOM 347 CB ASP A 24 -8.044 -1.580 0.826 1.00 0.00 C ATOM 348 CG ASP A 24 -7.992 -2.209 -0.568 1.00 0.00 C ATOM 349 OD1 ASP A 24 -9.072 -2.296 -1.191 1.00 0.00 O ATOM 350 OD2 ASP A 24 -6.874 -2.587 -0.979 1.00 0.00 O ATOM 0 H ASP A 24 -8.691 -0.583 3.010 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.965 -2.383 1.371 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -8.358 -0.541 0.728 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.037 -1.571 1.242 1.00 0.00 H new ATOM 355 N PHE A 25 -7.202 -3.614 2.756 1.00 0.00 N ATOM 356 CA PHE A 25 -6.514 -4.839 3.128 1.00 0.00 C ATOM 357 C PHE A 25 -7.376 -5.689 4.063 1.00 0.00 C ATOM 358 O PHE A 25 -7.410 -6.913 3.941 1.00 0.00 O ATOM 359 CB PHE A 25 -5.236 -4.429 3.862 1.00 0.00 C ATOM 360 CG PHE A 25 -4.213 -3.713 2.979 1.00 0.00 C ATOM 361 CD1 PHE A 25 -3.804 -4.282 1.813 1.00 0.00 C ATOM 362 CD2 PHE A 25 -3.712 -2.507 3.359 1.00 0.00 C ATOM 363 CE1 PHE A 25 -2.855 -3.617 0.993 1.00 0.00 C ATOM 364 CE2 PHE A 25 -2.763 -1.842 2.539 1.00 0.00 C ATOM 365 CZ PHE A 25 -2.354 -2.411 1.374 1.00 0.00 C ATOM 0 H PHE A 25 -6.709 -2.756 3.004 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.299 -5.431 2.238 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -5.501 -3.777 4.695 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.773 -5.319 4.288 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.201 -5.240 1.511 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.036 -2.055 4.285 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.531 -4.068 0.067 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.366 -0.884 2.841 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.631 -1.905 0.751 1.00 0.00 H new ATOM 375 N LYS A 26 -8.051 -5.007 4.977 1.00 0.00 N ATOM 376 CA LYS A 26 -8.910 -5.685 5.933 1.00 0.00 C ATOM 377 C LYS A 26 -9.921 -6.552 5.179 1.00 0.00 C ATOM 378 O LYS A 26 -10.259 -7.647 5.624 1.00 0.00 O ATOM 379 CB LYS A 26 -9.556 -4.674 6.883 1.00 0.00 C ATOM 380 CG LYS A 26 -8.668 -4.427 8.105 1.00 0.00 C ATOM 381 CD LYS A 26 -8.417 -5.727 8.872 1.00 0.00 C ATOM 382 CE LYS A 26 -8.259 -5.457 10.370 1.00 0.00 C ATOM 383 NZ LYS A 26 -9.556 -5.617 11.065 1.00 0.00 N ATOM 0 H LYS A 26 -8.020 -3.992 5.076 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.324 -6.353 6.564 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -9.728 -3.734 6.358 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.530 -5.043 7.205 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.717 -3.999 7.788 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.142 -3.698 8.762 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.246 -6.416 8.708 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.519 -6.212 8.489 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.526 -6.143 10.794 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.878 -4.447 10.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.431 -5.430 12.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.246 -4.945 10.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.904 -6.588 10.932 1.00 0.00 H new ATOM 397 N THR A 27 -10.375 -6.028 4.049 1.00 0.00 N ATOM 398 CA THR A 27 -11.340 -6.741 3.229 1.00 0.00 C ATOM 399 C THR A 27 -10.629 -7.744 2.319 1.00 0.00 C ATOM 400 O THR A 27 -11.122 -8.850 2.103 1.00 0.00 O ATOM 401 CB THR A 27 -12.165 -5.705 2.463 1.00 0.00 C ATOM 402 OG1 THR A 27 -13.462 -5.793 3.048 1.00 0.00 O ATOM 403 CG2 THR A 27 -12.388 -6.099 1.001 1.00 0.00 C ATOM 0 H THR A 27 -10.093 -5.119 3.683 1.00 0.00 H new ATOM 0 HA THR A 27 -12.020 -7.332 3.842 1.00 0.00 H new ATOM 0 HB THR A 27 -11.664 -4.738 2.506 1.00 0.00 H new ATOM 0 HG1 THR A 27 -14.062 -5.153 2.611 1.00 0.00 H new ATOM 0 HG21 THR A 27 -12.979 -5.330 0.503 1.00 0.00 H new ATOM 0 HG22 THR A 27 -11.425 -6.198 0.500 1.00 0.00 H new ATOM 0 HG23 THR A 27 -12.919 -7.050 0.957 1.00 0.00 H new ATOM 411 N MET A 28 -9.480 -7.323 1.811 1.00 0.00 N ATOM 412 CA MET A 28 -8.696 -8.171 0.929 1.00 0.00 C ATOM 413 C MET A 28 -8.196 -9.415 1.667 1.00 0.00 C ATOM 414 O MET A 28 -8.319 -10.531 1.163 1.00 0.00 O ATOM 415 CB MET A 28 -7.501 -7.382 0.391 1.00 0.00 C ATOM 416 CG MET A 28 -7.964 -6.185 -0.442 1.00 0.00 C ATOM 417 SD MET A 28 -7.557 -6.443 -2.160 1.00 0.00 S ATOM 418 CE MET A 28 -5.783 -6.599 -2.038 1.00 0.00 C ATOM 0 H MET A 28 -9.073 -6.406 1.993 1.00 0.00 H new ATOM 0 HA MET A 28 -9.332 -8.492 0.104 1.00 0.00 H new ATOM 0 HB2 MET A 28 -6.886 -7.035 1.221 1.00 0.00 H new ATOM 0 HB3 MET A 28 -6.875 -8.034 -0.219 1.00 0.00 H new ATOM 0 HG2 MET A 28 -9.040 -6.049 -0.331 1.00 0.00 H new ATOM 0 HG3 MET A 28 -7.488 -5.274 -0.080 1.00 0.00 H new ATOM 0 HE1 MET A 28 -5.313 -6.052 -2.855 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.446 -6.189 -1.086 1.00 0.00 H new ATOM 0 HE3 MET A 28 -5.505 -7.651 -2.098 1.00 0.00 H new ATOM 428 N PHE A 29 -7.644 -9.181 2.848 1.00 0.00 N ATOM 429 CA PHE A 29 -7.125 -10.269 3.660 1.00 0.00 C ATOM 430 C PHE A 29 -7.625 -10.164 5.102 1.00 0.00 C ATOM 431 O PHE A 29 -7.098 -9.380 5.890 1.00 0.00 O ATOM 432 CB PHE A 29 -5.600 -10.146 3.651 1.00 0.00 C ATOM 433 CG PHE A 29 -4.993 -10.034 2.251 1.00 0.00 C ATOM 434 CD1 PHE A 29 -4.927 -8.824 1.633 1.00 0.00 C ATOM 435 CD2 PHE A 29 -4.518 -11.144 1.625 1.00 0.00 C ATOM 436 CE1 PHE A 29 -4.364 -8.720 0.334 1.00 0.00 C ATOM 437 CE2 PHE A 29 -3.955 -11.040 0.326 1.00 0.00 C ATOM 438 CZ PHE A 29 -3.889 -9.830 -0.292 1.00 0.00 C ATOM 0 H PHE A 29 -7.545 -8.254 3.262 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.458 -11.225 3.257 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.313 -9.269 4.231 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.173 -11.014 4.153 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -5.303 -7.942 2.131 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -4.569 -12.105 2.116 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.313 -7.759 -0.157 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.579 -11.922 -0.172 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.459 -9.751 -1.280 1.00 0.00 H new ATOM 448 N PRO A 30 -8.664 -10.985 5.411 1.00 0.00 N ATOM 449 CA PRO A 30 -9.241 -10.992 6.745 1.00 0.00 C ATOM 450 C PRO A 30 -8.328 -11.717 7.734 1.00 0.00 C ATOM 451 O PRO A 30 -8.227 -11.324 8.895 1.00 0.00 O ATOM 452 CB PRO A 30 -10.595 -11.664 6.584 1.00 0.00 C ATOM 453 CG PRO A 30 -10.531 -12.422 5.268 1.00 0.00 C ATOM 454 CD PRO A 30 -9.314 -11.926 4.504 1.00 0.00 C ATOM 0 HA PRO A 30 -9.355 -9.990 7.159 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.796 -12.340 7.415 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -11.398 -10.927 6.571 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.458 -13.494 5.448 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -11.439 -12.258 4.688 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -8.648 -12.749 4.243 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -9.603 -11.442 3.571 1.00 0.00 H new ATOM 462 N ASN A 31 -7.685 -12.765 7.239 1.00 0.00 N ATOM 463 CA ASN A 31 -6.783 -13.549 8.065 1.00 0.00 C ATOM 464 C ASN A 31 -5.612 -12.670 8.510 1.00 0.00 C ATOM 465 O ASN A 31 -5.001 -12.923 9.547 1.00 0.00 O ATOM 466 CB ASN A 31 -6.214 -14.736 7.285 1.00 0.00 C ATOM 467 CG ASN A 31 -7.032 -16.003 7.541 1.00 0.00 C ATOM 468 OD1 ASN A 31 -8.208 -15.960 7.860 1.00 0.00 O ATOM 469 ND2 ASN A 31 -6.345 -17.131 7.384 1.00 0.00 N ATOM 0 H ASN A 31 -7.771 -13.089 6.276 1.00 0.00 H new ATOM 0 HA ASN A 31 -7.345 -13.918 8.923 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -6.213 -14.509 6.219 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.177 -14.903 7.576 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -6.802 -18.031 7.532 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.362 -17.096 7.115 1.00 0.00 H new ATOM 476 N MET A 32 -5.335 -11.657 7.703 1.00 0.00 N ATOM 477 CA MET A 32 -4.248 -10.739 8.001 1.00 0.00 C ATOM 478 C MET A 32 -4.535 -9.945 9.277 1.00 0.00 C ATOM 479 O MET A 32 -5.680 -9.866 9.719 1.00 0.00 O ATOM 480 CB MET A 32 -4.060 -9.773 6.830 1.00 0.00 C ATOM 481 CG MET A 32 -2.856 -10.174 5.976 1.00 0.00 C ATOM 482 SD MET A 32 -3.034 -11.863 5.424 1.00 0.00 S ATOM 483 CE MET A 32 -1.391 -12.158 4.793 1.00 0.00 C ATOM 0 H MET A 32 -5.844 -11.451 6.843 1.00 0.00 H new ATOM 0 HA MET A 32 -3.338 -11.320 8.154 1.00 0.00 H new ATOM 0 HB2 MET A 32 -4.960 -9.763 6.215 1.00 0.00 H new ATOM 0 HB3 MET A 32 -3.921 -8.760 7.208 1.00 0.00 H new ATOM 0 HG2 MET A 32 -2.772 -9.509 5.117 1.00 0.00 H new ATOM 0 HG3 MET A 32 -1.938 -10.066 6.554 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.203 -13.231 4.755 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.306 -11.739 3.790 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.659 -11.685 5.448 1.00 0.00 H new ATOM 493 N ASP A 33 -3.475 -9.378 9.834 1.00 0.00 N ATOM 494 CA ASP A 33 -3.598 -8.593 11.050 1.00 0.00 C ATOM 495 C ASP A 33 -3.174 -7.151 10.767 1.00 0.00 C ATOM 496 O ASP A 33 -2.222 -6.914 10.024 1.00 0.00 O ATOM 497 CB ASP A 33 -2.694 -9.144 12.155 1.00 0.00 C ATOM 498 CG ASP A 33 -3.413 -9.525 13.450 1.00 0.00 C ATOM 499 OD1 ASP A 33 -4.535 -10.066 13.338 1.00 0.00 O ATOM 500 OD2 ASP A 33 -2.826 -9.269 14.523 1.00 0.00 O ATOM 0 H ASP A 33 -2.527 -9.447 9.465 1.00 0.00 H new ATOM 0 HA ASP A 33 -4.637 -8.639 11.377 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -2.174 -10.023 11.774 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -1.933 -8.399 12.386 1.00 0.00 H new ATOM 505 N TYR A 34 -3.901 -6.224 11.374 1.00 0.00 N ATOM 506 CA TYR A 34 -3.612 -4.811 11.196 1.00 0.00 C ATOM 507 C TYR A 34 -2.119 -4.530 11.376 1.00 0.00 C ATOM 508 O TYR A 34 -1.574 -3.623 10.748 1.00 0.00 O ATOM 509 CB TYR A 34 -4.391 -4.080 12.291 1.00 0.00 C ATOM 510 CG TYR A 34 -4.631 -2.597 12.000 1.00 0.00 C ATOM 511 CD1 TYR A 34 -5.556 -2.222 11.046 1.00 0.00 C ATOM 512 CD2 TYR A 34 -3.923 -1.635 12.690 1.00 0.00 C ATOM 513 CE1 TYR A 34 -5.782 -0.827 10.772 1.00 0.00 C ATOM 514 CE2 TYR A 34 -4.149 -0.240 12.416 1.00 0.00 C ATOM 515 CZ TYR A 34 -5.067 0.096 11.471 1.00 0.00 C ATOM 516 OH TYR A 34 -5.280 1.414 11.212 1.00 0.00 O ATOM 0 H TYR A 34 -4.689 -6.424 11.989 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.893 -4.485 10.194 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -5.353 -4.573 12.429 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -3.848 -4.172 13.232 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -6.110 -2.975 10.505 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -3.199 -1.928 13.436 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -6.503 -0.520 10.029 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -3.601 0.523 12.949 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.701 1.958 11.786 1.00 0.00 H new ATOM 526 N ASP A 35 -1.499 -5.325 12.235 1.00 0.00 N ATOM 527 CA ASP A 35 -0.079 -5.173 12.505 1.00 0.00 C ATOM 528 C ASP A 35 0.722 -5.744 11.334 1.00 0.00 C ATOM 529 O ASP A 35 1.755 -5.193 10.956 1.00 0.00 O ATOM 530 CB ASP A 35 0.325 -5.933 13.770 1.00 0.00 C ATOM 531 CG ASP A 35 1.045 -5.092 14.827 1.00 0.00 C ATOM 532 OD1 ASP A 35 0.670 -3.907 14.961 1.00 0.00 O ATOM 533 OD2 ASP A 35 1.952 -5.654 15.477 1.00 0.00 O ATOM 0 H ASP A 35 -1.954 -6.077 12.753 1.00 0.00 H new ATOM 0 HA ASP A 35 0.127 -4.111 12.641 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.570 -6.364 14.218 1.00 0.00 H new ATOM 0 HB3 ASP A 35 0.971 -6.764 13.486 1.00 0.00 H new ATOM 538 N ILE A 36 0.216 -6.842 10.792 1.00 0.00 N ATOM 539 CA ILE A 36 0.872 -7.494 9.671 1.00 0.00 C ATOM 540 C ILE A 36 0.716 -6.628 8.420 1.00 0.00 C ATOM 541 O ILE A 36 1.704 -6.271 7.780 1.00 0.00 O ATOM 542 CB ILE A 36 0.348 -8.922 9.500 1.00 0.00 C ATOM 543 CG1 ILE A 36 0.423 -9.695 10.819 1.00 0.00 C ATOM 544 CG2 ILE A 36 1.084 -9.644 8.370 1.00 0.00 C ATOM 545 CD1 ILE A 36 1.777 -9.486 11.500 1.00 0.00 C ATOM 0 H ILE A 36 -0.641 -7.297 11.108 1.00 0.00 H new ATOM 0 HA ILE A 36 1.941 -7.592 9.860 1.00 0.00 H new ATOM 0 HB ILE A 36 -0.703 -8.869 9.217 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -0.377 -9.367 11.483 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.266 -10.757 10.632 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.693 -10.656 8.269 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.936 -9.103 7.435 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.149 -9.688 8.599 1.00 0.00 H new ATOM 0 HD11 ILE A 36 1.804 -10.046 12.435 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.573 -9.837 10.843 1.00 0.00 H new ATOM 0 HD13 ILE A 36 1.920 -8.426 11.708 1.00 0.00 H new ATOM 557 N ILE A 37 -0.533 -6.315 8.108 1.00 0.00 N ATOM 558 CA ILE A 37 -0.832 -5.497 6.945 1.00 0.00 C ATOM 559 C ILE A 37 0.139 -4.315 6.895 1.00 0.00 C ATOM 560 O ILE A 37 0.870 -4.148 5.920 1.00 0.00 O ATOM 561 CB ILE A 37 -2.305 -5.083 6.944 1.00 0.00 C ATOM 562 CG1 ILE A 37 -3.208 -6.273 6.614 1.00 0.00 C ATOM 563 CG2 ILE A 37 -2.542 -3.903 6.000 1.00 0.00 C ATOM 564 CD1 ILE A 37 -4.485 -6.242 7.456 1.00 0.00 C ATOM 0 H ILE A 37 -1.350 -6.613 8.641 1.00 0.00 H new ATOM 0 HA ILE A 37 -0.686 -6.070 6.029 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.567 -4.749 7.948 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.466 -6.256 5.555 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.670 -7.204 6.796 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -3.597 -3.629 6.018 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.940 -3.053 6.322 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.258 -4.185 4.986 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -5.109 -7.099 7.202 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -4.225 -6.284 8.514 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -5.032 -5.321 7.253 1.00 0.00 H new ATOM 576 N GLU A 38 0.115 -3.526 7.959 1.00 0.00 N ATOM 577 CA GLU A 38 0.984 -2.364 8.048 1.00 0.00 C ATOM 578 C GLU A 38 2.448 -2.784 7.902 1.00 0.00 C ATOM 579 O GLU A 38 3.214 -2.141 7.186 1.00 0.00 O ATOM 580 CB GLU A 38 0.758 -1.611 9.360 1.00 0.00 C ATOM 581 CG GLU A 38 -0.615 -0.936 9.375 1.00 0.00 C ATOM 582 CD GLU A 38 -0.526 0.474 9.963 1.00 0.00 C ATOM 583 OE1 GLU A 38 0.437 0.712 10.724 1.00 0.00 O ATOM 584 OE2 GLU A 38 -1.423 1.282 9.638 1.00 0.00 O ATOM 0 H GLU A 38 -0.492 -3.668 8.766 1.00 0.00 H new ATOM 0 HA GLU A 38 0.738 -1.686 7.231 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.836 -2.303 10.199 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.538 -0.861 9.492 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -1.011 -0.887 8.361 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.312 -1.535 9.961 1.00 0.00 H new ATOM 591 N CYS A 39 2.793 -3.861 8.592 1.00 0.00 N ATOM 592 CA CYS A 39 4.152 -4.375 8.549 1.00 0.00 C ATOM 593 C CYS A 39 4.644 -4.307 7.102 1.00 0.00 C ATOM 594 O CYS A 39 5.712 -3.761 6.830 1.00 0.00 O ATOM 595 CB CYS A 39 4.239 -5.793 9.116 1.00 0.00 C ATOM 596 SG CYS A 39 5.585 -5.891 10.352 1.00 0.00 S ATOM 0 H CYS A 39 2.155 -4.392 9.184 1.00 0.00 H new ATOM 0 HA CYS A 39 4.796 -3.763 9.180 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.290 -6.068 9.577 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.421 -6.505 8.311 1.00 0.00 H new ATOM 0 HG CYS A 39 5.649 -7.099 10.829 1.00 0.00 H new ATOM 602 N VAL A 40 3.842 -4.871 6.210 1.00 0.00 N ATOM 603 CA VAL A 40 4.183 -4.882 4.798 1.00 0.00 C ATOM 604 C VAL A 40 4.271 -3.442 4.288 1.00 0.00 C ATOM 605 O VAL A 40 5.242 -3.071 3.631 1.00 0.00 O ATOM 606 CB VAL A 40 3.173 -5.730 4.022 1.00 0.00 C ATOM 607 CG1 VAL A 40 3.653 -5.982 2.592 1.00 0.00 C ATOM 608 CG2 VAL A 40 2.893 -7.048 4.747 1.00 0.00 C ATOM 0 H VAL A 40 2.957 -5.324 6.438 1.00 0.00 H new ATOM 0 HA VAL A 40 5.159 -5.342 4.645 1.00 0.00 H new ATOM 0 HB VAL A 40 2.238 -5.172 3.968 1.00 0.00 H new ATOM 0 HG11 VAL A 40 2.917 -6.587 2.062 1.00 0.00 H new ATOM 0 HG12 VAL A 40 3.778 -5.030 2.077 1.00 0.00 H new ATOM 0 HG13 VAL A 40 4.607 -6.509 2.616 1.00 0.00 H new ATOM 0 HG21 VAL A 40 2.172 -7.632 4.175 1.00 0.00 H new ATOM 0 HG22 VAL A 40 3.820 -7.613 4.847 1.00 0.00 H new ATOM 0 HG23 VAL A 40 2.487 -6.840 5.737 1.00 0.00 H new ATOM 618 N LEU A 41 3.243 -2.670 4.610 1.00 0.00 N ATOM 619 CA LEU A 41 3.192 -1.279 4.192 1.00 0.00 C ATOM 620 C LEU A 41 4.530 -0.607 4.509 1.00 0.00 C ATOM 621 O LEU A 41 5.144 0.003 3.635 1.00 0.00 O ATOM 622 CB LEU A 41 1.987 -0.576 4.819 1.00 0.00 C ATOM 623 CG LEU A 41 0.625 -0.900 4.202 1.00 0.00 C ATOM 624 CD1 LEU A 41 -0.506 -0.230 4.985 1.00 0.00 C ATOM 625 CD2 LEU A 41 0.593 -0.530 2.718 1.00 0.00 C ATOM 0 H LEU A 41 2.439 -2.981 5.155 1.00 0.00 H new ATOM 0 HA LEU A 41 3.047 -1.209 3.114 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.954 -0.831 5.878 1.00 0.00 H new ATOM 0 HB3 LEU A 41 2.146 0.500 4.755 1.00 0.00 H new ATOM 0 HG LEU A 41 0.468 -1.977 4.268 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.463 -0.477 4.525 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -0.496 -0.586 6.015 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.366 0.851 4.973 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.386 -0.771 2.304 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.782 0.537 2.605 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.360 -1.093 2.186 1.00 0.00 H new ATOM 637 N ARG A 42 4.941 -0.741 5.761 1.00 0.00 N ATOM 638 CA ARG A 42 6.195 -0.154 6.203 1.00 0.00 C ATOM 639 C ARG A 42 7.378 -0.918 5.605 1.00 0.00 C ATOM 640 O ARG A 42 8.358 -0.312 5.174 1.00 0.00 O ATOM 641 CB ARG A 42 6.303 -0.173 7.729 1.00 0.00 C ATOM 642 CG ARG A 42 5.018 0.348 8.376 1.00 0.00 C ATOM 643 CD ARG A 42 5.333 1.231 9.586 1.00 0.00 C ATOM 644 NE ARG A 42 4.115 1.417 10.407 1.00 0.00 N ATOM 645 CZ ARG A 42 3.688 0.540 11.326 1.00 0.00 C ATOM 646 NH1 ARG A 42 4.376 -0.588 11.547 1.00 0.00 N ATOM 647 NH2 ARG A 42 2.572 0.792 12.024 1.00 0.00 N ATOM 0 H ARG A 42 4.429 -1.247 6.483 1.00 0.00 H new ATOM 0 HA ARG A 42 6.216 0.881 5.861 1.00 0.00 H new ATOM 0 HB2 ARG A 42 6.500 -1.189 8.071 1.00 0.00 H new ATOM 0 HB3 ARG A 42 7.148 0.439 8.045 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.444 0.917 7.645 1.00 0.00 H new ATOM 0 HG3 ARG A 42 4.396 -0.492 8.686 1.00 0.00 H new ATOM 0 HD2 ARG A 42 6.120 0.773 10.186 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.708 2.199 9.253 1.00 0.00 H new ATOM 0 HE ARG A 42 3.567 2.265 10.264 1.00 0.00 H new ATOM 0 HH11 ARG A 42 5.225 -0.780 11.016 1.00 0.00 H new ATOM 0 HH12 ARG A 42 4.051 -1.255 12.247 1.00 0.00 H new ATOM 0 HH21 ARG A 42 2.048 1.651 11.856 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.246 0.125 12.724 1.00 0.00 H new ATOM 661 N ALA A 43 7.249 -2.236 5.599 1.00 0.00 N ATOM 662 CA ALA A 43 8.296 -3.088 5.061 1.00 0.00 C ATOM 663 C ALA A 43 8.587 -2.681 3.616 1.00 0.00 C ATOM 664 O ALA A 43 9.743 -2.650 3.196 1.00 0.00 O ATOM 665 CB ALA A 43 7.872 -4.554 5.180 1.00 0.00 C ATOM 0 H ALA A 43 6.435 -2.735 5.958 1.00 0.00 H new ATOM 0 HA ALA A 43 9.219 -2.968 5.629 1.00 0.00 H new ATOM 0 HB1 ALA A 43 8.657 -5.194 4.777 1.00 0.00 H new ATOM 0 HB2 ALA A 43 7.706 -4.801 6.229 1.00 0.00 H new ATOM 0 HB3 ALA A 43 6.951 -4.713 4.620 1.00 0.00 H new ATOM 671 N ASN A 44 7.518 -2.378 2.893 1.00 0.00 N ATOM 672 CA ASN A 44 7.645 -1.974 1.503 1.00 0.00 C ATOM 673 C ASN A 44 7.796 -0.453 1.431 1.00 0.00 C ATOM 674 O ASN A 44 8.186 0.087 0.397 1.00 0.00 O ATOM 675 CB ASN A 44 6.402 -2.364 0.701 1.00 0.00 C ATOM 676 CG ASN A 44 6.364 -3.872 0.448 1.00 0.00 C ATOM 677 OD1 ASN A 44 6.662 -4.355 -0.632 1.00 0.00 O ATOM 678 ND2 ASN A 44 5.980 -4.587 1.502 1.00 0.00 N ATOM 0 H ASN A 44 6.561 -2.404 3.244 1.00 0.00 H new ATOM 0 HA ASN A 44 8.517 -2.476 1.084 1.00 0.00 H new ATOM 0 HB2 ASN A 44 5.506 -2.060 1.242 1.00 0.00 H new ATOM 0 HB3 ASN A 44 6.397 -1.832 -0.250 1.00 0.00 H new ATOM 0 HD21 ASN A 44 5.921 -5.603 1.435 1.00 0.00 H new ATOM 0 HD22 ASN A 44 5.745 -4.119 2.377 1.00 0.00 H new ATOM 685 N SER A 45 7.480 0.195 2.543 1.00 0.00 N ATOM 686 CA SER A 45 7.577 1.643 2.618 1.00 0.00 C ATOM 687 C SER A 45 6.489 2.285 1.755 1.00 0.00 C ATOM 688 O SER A 45 6.718 2.588 0.585 1.00 0.00 O ATOM 689 CB SER A 45 8.959 2.127 2.177 1.00 0.00 C ATOM 690 OG SER A 45 9.740 2.586 3.277 1.00 0.00 O ATOM 0 H SER A 45 7.157 -0.256 3.399 1.00 0.00 H new ATOM 0 HA SER A 45 7.433 1.942 3.656 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.484 1.315 1.674 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.847 2.932 1.451 1.00 0.00 H new ATOM 0 HG SER A 45 10.616 2.885 2.954 1.00 0.00 H new ATOM 696 N GLY A 46 5.328 2.474 2.365 1.00 0.00 N ATOM 697 CA GLY A 46 4.204 3.075 1.667 1.00 0.00 C ATOM 698 C GLY A 46 4.148 2.604 0.213 1.00 0.00 C ATOM 699 O GLY A 46 4.746 3.221 -0.667 1.00 0.00 O ATOM 0 H GLY A 46 5.141 2.221 3.335 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.275 2.814 2.174 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.290 4.161 1.698 1.00 0.00 H new ATOM 703 N ALA A 47 3.422 1.515 0.005 1.00 0.00 N ATOM 704 CA ALA A 47 3.280 0.954 -1.328 1.00 0.00 C ATOM 705 C ALA A 47 2.166 -0.096 -1.319 1.00 0.00 C ATOM 706 O ALA A 47 2.408 -1.259 -1.002 1.00 0.00 O ATOM 707 CB ALA A 47 4.621 0.377 -1.786 1.00 0.00 C ATOM 0 H ALA A 47 2.926 1.006 0.737 1.00 0.00 H new ATOM 0 HA ALA A 47 2.998 1.728 -2.042 1.00 0.00 H new ATOM 0 HB1 ALA A 47 4.514 -0.044 -2.786 1.00 0.00 H new ATOM 0 HB2 ALA A 47 5.371 1.168 -1.804 1.00 0.00 H new ATOM 0 HB3 ALA A 47 4.935 -0.405 -1.095 1.00 0.00 H new ATOM 713 N VAL A 48 0.970 0.353 -1.670 1.00 0.00 N ATOM 714 CA VAL A 48 -0.181 -0.532 -1.705 1.00 0.00 C ATOM 715 C VAL A 48 -0.008 -1.540 -2.844 1.00 0.00 C ATOM 716 O VAL A 48 0.001 -2.748 -2.613 1.00 0.00 O ATOM 717 CB VAL A 48 -1.468 0.287 -1.821 1.00 0.00 C ATOM 718 CG1 VAL A 48 -2.697 -0.625 -1.850 1.00 0.00 C ATOM 719 CG2 VAL A 48 -1.571 1.310 -0.689 1.00 0.00 C ATOM 0 H VAL A 48 0.773 1.319 -1.933 1.00 0.00 H new ATOM 0 HA VAL A 48 -0.256 -1.099 -0.777 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.434 0.833 -2.763 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.599 -0.018 -1.933 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.632 -1.296 -2.706 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.737 -1.211 -0.932 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.495 1.879 -0.795 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.572 0.792 0.270 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.720 1.989 -0.734 1.00 0.00 H new ATOM 729 N ASP A 49 0.124 -1.006 -4.049 1.00 0.00 N ATOM 730 CA ASP A 49 0.295 -1.843 -5.224 1.00 0.00 C ATOM 731 C ASP A 49 1.231 -3.005 -4.885 1.00 0.00 C ATOM 732 O ASP A 49 0.982 -4.143 -5.280 1.00 0.00 O ATOM 733 CB ASP A 49 0.920 -1.054 -6.376 1.00 0.00 C ATOM 734 CG ASP A 49 0.879 -1.753 -7.736 1.00 0.00 C ATOM 735 OD1 ASP A 49 -0.133 -1.559 -8.444 1.00 0.00 O ATOM 736 OD2 ASP A 49 1.860 -2.466 -8.038 1.00 0.00 O ATOM 0 H ASP A 49 0.116 -0.004 -4.237 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.688 -2.205 -5.526 1.00 0.00 H new ATOM 0 HB2 ASP A 49 0.407 -0.096 -6.461 1.00 0.00 H new ATOM 0 HB3 ASP A 49 1.959 -0.838 -6.127 1.00 0.00 H new ATOM 741 N ALA A 50 2.289 -2.678 -4.157 1.00 0.00 N ATOM 742 CA ALA A 50 3.263 -3.680 -3.760 1.00 0.00 C ATOM 743 C ALA A 50 2.731 -4.451 -2.551 1.00 0.00 C ATOM 744 O ALA A 50 2.554 -5.667 -2.614 1.00 0.00 O ATOM 745 CB ALA A 50 4.605 -3.003 -3.476 1.00 0.00 C ATOM 0 H ALA A 50 2.493 -1.733 -3.832 1.00 0.00 H new ATOM 0 HA ALA A 50 3.424 -4.398 -4.564 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.336 -3.755 -3.178 1.00 0.00 H new ATOM 0 HB2 ALA A 50 4.953 -2.494 -4.375 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.483 -2.277 -2.672 1.00 0.00 H new ATOM 751 N THR A 51 2.491 -3.713 -1.477 1.00 0.00 N ATOM 752 CA THR A 51 1.983 -4.313 -0.255 1.00 0.00 C ATOM 753 C THR A 51 0.888 -5.332 -0.576 1.00 0.00 C ATOM 754 O THR A 51 0.677 -6.280 0.178 1.00 0.00 O ATOM 755 CB THR A 51 1.512 -3.185 0.665 1.00 0.00 C ATOM 756 OG1 THR A 51 2.712 -2.506 1.025 1.00 0.00 O ATOM 757 CG2 THR A 51 0.964 -3.704 1.996 1.00 0.00 C ATOM 0 H THR A 51 2.639 -2.705 -1.428 1.00 0.00 H new ATOM 0 HA THR A 51 2.761 -4.872 0.264 1.00 0.00 H new ATOM 0 HB THR A 51 0.743 -2.602 0.159 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.810 -1.701 0.475 1.00 0.00 H new ATOM 0 HG21 THR A 51 0.644 -2.863 2.611 1.00 0.00 H new ATOM 0 HG22 THR A 51 0.114 -4.360 1.808 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.743 -4.259 2.518 1.00 0.00 H new ATOM 765 N ILE A 52 0.220 -5.102 -1.697 1.00 0.00 N ATOM 766 CA ILE A 52 -0.847 -5.988 -2.128 1.00 0.00 C ATOM 767 C ILE A 52 -0.247 -7.319 -2.585 1.00 0.00 C ATOM 768 O ILE A 52 -0.416 -8.341 -1.921 1.00 0.00 O ATOM 769 CB ILE A 52 -1.713 -5.308 -3.189 1.00 0.00 C ATOM 770 CG1 ILE A 52 -2.672 -4.300 -2.552 1.00 0.00 C ATOM 771 CG2 ILE A 52 -2.452 -6.343 -4.040 1.00 0.00 C ATOM 772 CD1 ILE A 52 -3.348 -3.436 -3.618 1.00 0.00 C ATOM 0 H ILE A 52 0.398 -4.314 -2.320 1.00 0.00 H new ATOM 0 HA ILE A 52 -1.517 -6.209 -1.297 1.00 0.00 H new ATOM 0 HB ILE A 52 -1.057 -4.750 -3.858 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -3.430 -4.829 -1.974 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.126 -3.664 -1.856 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -3.060 -5.833 -4.787 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.728 -6.987 -4.540 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -3.094 -6.948 -3.400 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -4.024 -2.729 -3.138 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -2.589 -2.890 -4.178 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -3.913 -4.073 -4.298 1.00 0.00 H new ATOM 784 N ASP A 53 0.443 -7.264 -3.715 1.00 0.00 N ATOM 785 CA ASP A 53 1.069 -8.452 -4.268 1.00 0.00 C ATOM 786 C ASP A 53 1.677 -9.278 -3.133 1.00 0.00 C ATOM 787 O ASP A 53 1.574 -10.504 -3.129 1.00 0.00 O ATOM 788 CB ASP A 53 2.194 -8.081 -5.238 1.00 0.00 C ATOM 789 CG ASP A 53 2.447 -9.097 -6.353 1.00 0.00 C ATOM 790 OD1 ASP A 53 1.744 -8.997 -7.382 1.00 0.00 O ATOM 791 OD2 ASP A 53 3.338 -9.950 -6.153 1.00 0.00 O ATOM 0 H ASP A 53 0.582 -6.415 -4.262 1.00 0.00 H new ATOM 0 HA ASP A 53 0.305 -9.019 -4.801 1.00 0.00 H new ATOM 0 HB2 ASP A 53 1.960 -7.118 -5.691 1.00 0.00 H new ATOM 0 HB3 ASP A 53 3.115 -7.951 -4.670 1.00 0.00 H new ATOM 796 N GLN A 54 2.298 -8.574 -2.199 1.00 0.00 N ATOM 797 CA GLN A 54 2.923 -9.228 -1.061 1.00 0.00 C ATOM 798 C GLN A 54 1.930 -10.173 -0.381 1.00 0.00 C ATOM 799 O GLN A 54 2.070 -11.392 -0.467 1.00 0.00 O ATOM 800 CB GLN A 54 3.468 -8.198 -0.069 1.00 0.00 C ATOM 801 CG GLN A 54 4.995 -8.128 -0.134 1.00 0.00 C ATOM 802 CD GLN A 54 5.454 -7.253 -1.303 1.00 0.00 C ATOM 803 OE1 GLN A 54 4.668 -6.595 -1.964 1.00 0.00 O ATOM 804 NE2 GLN A 54 6.766 -7.283 -1.518 1.00 0.00 N ATOM 0 H GLN A 54 2.382 -7.558 -2.206 1.00 0.00 H new ATOM 0 HA GLN A 54 3.766 -9.817 -1.422 1.00 0.00 H new ATOM 0 HB2 GLN A 54 3.046 -7.217 -0.289 1.00 0.00 H new ATOM 0 HB3 GLN A 54 3.155 -8.460 0.942 1.00 0.00 H new ATOM 0 HG2 GLN A 54 5.384 -7.726 0.801 1.00 0.00 H new ATOM 0 HG3 GLN A 54 5.404 -9.132 -0.244 1.00 0.00 H new ATOM 0 HE21 GLN A 54 7.367 -7.856 -0.926 1.00 0.00 H new ATOM 0 HE22 GLN A 54 7.171 -6.733 -2.275 1.00 0.00 H new ATOM 813 N LEU A 55 0.950 -9.574 0.280 1.00 0.00 N ATOM 814 CA LEU A 55 -0.065 -10.348 0.975 1.00 0.00 C ATOM 815 C LEU A 55 -0.674 -11.365 0.008 1.00 0.00 C ATOM 816 O LEU A 55 -0.989 -12.488 0.400 1.00 0.00 O ATOM 817 CB LEU A 55 -1.096 -9.420 1.621 1.00 0.00 C ATOM 818 CG LEU A 55 -0.538 -8.350 2.562 1.00 0.00 C ATOM 819 CD1 LEU A 55 -1.601 -7.300 2.889 1.00 0.00 C ATOM 820 CD2 LEU A 55 0.050 -8.982 3.825 1.00 0.00 C ATOM 0 H LEU A 55 0.837 -8.563 0.349 1.00 0.00 H new ATOM 0 HA LEU A 55 0.380 -10.913 1.794 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -1.655 -8.923 0.828 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -1.807 -10.031 2.178 1.00 0.00 H new ATOM 0 HG LEU A 55 0.276 -7.837 2.050 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -1.179 -6.551 3.559 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -1.932 -6.818 1.969 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -2.451 -7.781 3.372 1.00 0.00 H new ATOM 0 HD21 LEU A 55 0.439 -8.199 4.476 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -0.727 -9.537 4.350 1.00 0.00 H new ATOM 0 HD23 LEU A 55 0.858 -9.660 3.550 1.00 0.00 H new ATOM 832 N LEU A 56 -0.823 -10.936 -1.237 1.00 0.00 N ATOM 833 CA LEU A 56 -1.389 -11.796 -2.262 1.00 0.00 C ATOM 834 C LEU A 56 -0.672 -13.148 -2.241 1.00 0.00 C ATOM 835 O LEU A 56 -1.263 -14.163 -1.875 1.00 0.00 O ATOM 836 CB LEU A 56 -1.352 -11.101 -3.624 1.00 0.00 C ATOM 837 CG LEU A 56 -2.653 -10.432 -4.071 1.00 0.00 C ATOM 838 CD1 LEU A 56 -2.402 -9.468 -5.233 1.00 0.00 C ATOM 839 CD2 LEU A 56 -3.718 -11.476 -4.413 1.00 0.00 C ATOM 0 H LEU A 56 -0.561 -10.004 -1.559 1.00 0.00 H new ATOM 0 HA LEU A 56 -2.442 -11.991 -2.058 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.567 -10.345 -3.603 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -1.067 -11.836 -4.377 1.00 0.00 H new ATOM 0 HG LEU A 56 -3.037 -9.842 -3.239 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -3.343 -9.006 -5.532 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.701 -8.695 -4.919 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.983 -10.016 -6.077 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -4.633 -10.973 -4.728 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -3.357 -12.112 -5.221 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.924 -12.087 -3.534 1.00 0.00 H new