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= -6.19! K(o=-17!,f=-9.8) USER MOD Set 1.2: A 54 GLN : amide:sc= -11.2! C(o=-17!,f=-12!) USER MOD Single : A 22 MET CE :methyl 177:sc= -9.76! (180deg=-10.1!) 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 -142:sc= -0.94 (180deg=-5.1!) USER MOD Single : A 31 ASN : amide:sc= -0.284 K(o=-0.28,f=-2.4!) USER MOD Single : A 32 MET CE :methyl 159:sc= -0.678 (180deg=-1.25) USER MOD Single : A 34 TYR OH : rot 180:sc= -0.14 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 86:sc= -0.822 USER MOD ----------------------------------------------------------------- ATOM 304 N ALA A 21 -6.636 2.661 3.614 1.00 0.00 N ATOM 305 CA ALA A 21 -5.852 1.602 3.001 1.00 0.00 C ATOM 306 C ALA A 21 -6.073 0.299 3.772 1.00 0.00 C ATOM 307 O ALA A 21 -6.340 -0.742 3.174 1.00 0.00 O ATOM 308 CB ALA A 21 -4.379 2.014 2.962 1.00 0.00 C ATOM 0 HA ALA A 21 -6.171 1.435 1.972 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.791 1.220 2.502 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.272 2.929 2.379 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.023 2.188 3.977 1.00 0.00 H new ATOM 314 N MET A 22 -5.952 0.399 5.087 1.00 0.00 N ATOM 315 CA MET A 22 -6.135 -0.759 5.946 1.00 0.00 C ATOM 316 C MET A 22 -7.449 -1.474 5.629 1.00 0.00 C ATOM 317 O MET A 22 -7.483 -2.699 5.521 1.00 0.00 O ATOM 318 CB MET A 22 -6.135 -0.314 7.410 1.00 0.00 C ATOM 319 CG MET A 22 -4.810 0.356 7.780 1.00 0.00 C ATOM 320 SD MET A 22 -3.452 -0.752 7.444 1.00 0.00 S ATOM 321 CE MET A 22 -3.600 -1.857 8.838 1.00 0.00 C ATOM 0 H MET A 22 -5.729 1.264 5.579 1.00 0.00 H new ATOM 0 HA MET A 22 -5.314 -1.453 5.769 1.00 0.00 H new ATOM 0 HB2 MET A 22 -6.958 0.380 7.583 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.303 -1.176 8.056 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.688 1.278 7.211 1.00 0.00 H new ATOM 0 HG3 MET A 22 -4.814 0.631 8.835 1.00 0.00 H new ATOM 0 HE1 MET A 22 -2.855 -2.648 8.756 1.00 0.00 H new ATOM 0 HE2 MET A 22 -3.438 -1.301 9.762 1.00 0.00 H new ATOM 0 HE3 MET A 22 -4.597 -2.297 8.849 1.00 0.00 H new ATOM 331 N ASP A 23 -8.500 -0.679 5.489 1.00 0.00 N ATOM 332 CA ASP A 23 -9.814 -1.221 5.187 1.00 0.00 C ATOM 333 C ASP A 23 -9.721 -2.108 3.944 1.00 0.00 C ATOM 334 O ASP A 23 -10.231 -3.227 3.935 1.00 0.00 O ATOM 335 CB ASP A 23 -10.817 -0.104 4.897 1.00 0.00 C ATOM 336 CG ASP A 23 -12.122 -0.183 5.693 1.00 0.00 C ATOM 337 OD1 ASP A 23 -12.060 0.087 6.912 1.00 0.00 O ATOM 338 OD2 ASP A 23 -13.151 -0.512 5.064 1.00 0.00 O ATOM 0 H ASP A 23 -8.468 0.337 5.579 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.151 -1.792 6.052 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.340 0.854 5.104 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.056 -0.118 3.834 1.00 0.00 H new ATOM 343 N ASP A 24 -9.066 -1.575 2.923 1.00 0.00 N ATOM 344 CA ASP A 24 -8.900 -2.304 1.677 1.00 0.00 C ATOM 345 C ASP A 24 -8.255 -3.660 1.967 1.00 0.00 C ATOM 346 O ASP A 24 -8.771 -4.698 1.554 1.00 0.00 O ATOM 347 CB ASP A 24 -7.988 -1.544 0.712 1.00 0.00 C ATOM 348 CG ASP A 24 -8.512 -1.434 -0.722 1.00 0.00 C ATOM 349 OD1 ASP A 24 -9.249 -2.359 -1.129 1.00 0.00 O ATOM 350 OD2 ASP A 24 -8.164 -0.429 -1.378 1.00 0.00 O ATOM 0 H ASP A 24 -8.644 -0.647 2.933 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.884 -2.426 1.224 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -7.828 -0.539 1.102 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.016 -2.036 0.691 1.00 0.00 H new ATOM 355 N PHE A 25 -7.136 -3.609 2.675 1.00 0.00 N ATOM 356 CA PHE A 25 -6.416 -4.821 3.025 1.00 0.00 C ATOM 357 C PHE A 25 -7.260 -5.718 3.933 1.00 0.00 C ATOM 358 O PHE A 25 -7.306 -6.932 3.742 1.00 0.00 O ATOM 359 CB PHE A 25 -5.157 -4.390 3.782 1.00 0.00 C ATOM 360 CG PHE A 25 -4.161 -3.599 2.933 1.00 0.00 C ATOM 361 CD1 PHE A 25 -3.774 -4.074 1.719 1.00 0.00 C ATOM 362 CD2 PHE A 25 -3.662 -2.420 3.392 1.00 0.00 C ATOM 363 CE1 PHE A 25 -2.849 -3.339 0.931 1.00 0.00 C ATOM 364 CE2 PHE A 25 -2.737 -1.685 2.604 1.00 0.00 C ATOM 365 CZ PHE A 25 -2.350 -2.160 1.390 1.00 0.00 C ATOM 0 H PHE A 25 -6.711 -2.747 3.016 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.177 -5.385 2.123 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -5.450 -3.783 4.639 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.660 -5.277 4.175 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.170 -5.010 1.354 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -3.969 -2.043 4.356 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.542 -3.716 -0.033 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.341 -0.749 2.969 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.647 -1.601 0.791 1.00 0.00 H new ATOM 375 N LYS A 26 -7.907 -5.085 4.900 1.00 0.00 N ATOM 376 CA LYS A 26 -8.747 -5.811 5.837 1.00 0.00 C ATOM 377 C LYS A 26 -9.740 -6.678 5.060 1.00 0.00 C ATOM 378 O LYS A 26 -9.960 -7.838 5.405 1.00 0.00 O ATOM 379 CB LYS A 26 -9.412 -4.845 6.820 1.00 0.00 C ATOM 380 CG LYS A 26 -8.545 -4.647 8.065 1.00 0.00 C ATOM 381 CD LYS A 26 -8.303 -5.976 8.783 1.00 0.00 C ATOM 382 CE LYS A 26 -8.192 -5.771 10.295 1.00 0.00 C ATOM 383 NZ LYS A 26 -9.538 -5.703 10.908 1.00 0.00 N ATOM 0 H LYS A 26 -7.867 -4.078 5.055 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.144 -6.484 6.446 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -9.581 -3.884 6.333 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.389 -5.231 7.110 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.590 -4.204 7.781 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.032 -3.947 8.744 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.119 -6.665 8.565 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.389 -6.435 8.407 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.625 -6.589 10.738 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.643 -4.853 10.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.445 -5.564 11.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.067 -4.907 10.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.049 -6.590 10.724 1.00 0.00 H new ATOM 397 N THR A 27 -10.314 -6.081 4.026 1.00 0.00 N ATOM 398 CA THR A 27 -11.279 -6.784 3.197 1.00 0.00 C ATOM 399 C THR A 27 -10.566 -7.766 2.265 1.00 0.00 C ATOM 400 O THR A 27 -11.065 -8.861 2.012 1.00 0.00 O ATOM 401 CB THR A 27 -12.114 -5.739 2.454 1.00 0.00 C ATOM 402 OG1 THR A 27 -13.402 -5.831 3.056 1.00 0.00 O ATOM 403 CG2 THR A 27 -12.358 -6.117 0.991 1.00 0.00 C ATOM 0 H THR A 27 -10.130 -5.119 3.743 1.00 0.00 H new ATOM 0 HA THR A 27 -11.953 -7.390 3.802 1.00 0.00 H new ATOM 0 HB THR A 27 -11.611 -4.773 2.500 1.00 0.00 H new ATOM 0 HG1 THR A 27 -14.007 -5.185 2.635 1.00 0.00 H new ATOM 0 HG21 THR A 27 -12.955 -5.342 0.510 1.00 0.00 H new ATOM 0 HG22 THR A 27 -11.402 -6.211 0.475 1.00 0.00 H new ATOM 0 HG23 THR A 27 -12.891 -7.067 0.945 1.00 0.00 H new ATOM 411 N MET A 28 -9.409 -7.339 1.781 1.00 0.00 N ATOM 412 CA MET A 28 -8.622 -8.167 0.883 1.00 0.00 C ATOM 413 C MET A 28 -8.128 -9.429 1.593 1.00 0.00 C ATOM 414 O MET A 28 -8.255 -10.533 1.065 1.00 0.00 O ATOM 415 CB MET A 28 -7.423 -7.367 0.369 1.00 0.00 C ATOM 416 CG MET A 28 -7.881 -6.164 -0.459 1.00 0.00 C ATOM 417 SD MET A 28 -7.474 -6.417 -2.178 1.00 0.00 S ATOM 418 CE MET A 28 -5.700 -6.568 -2.059 1.00 0.00 C ATOM 0 H MET A 28 -8.998 -6.430 1.994 1.00 0.00 H new ATOM 0 HA MET A 28 -9.254 -8.467 0.047 1.00 0.00 H new ATOM 0 HB2 MET A 28 -6.821 -7.025 1.211 1.00 0.00 H new ATOM 0 HB3 MET A 28 -6.786 -8.010 -0.238 1.00 0.00 H new ATOM 0 HG2 MET A 28 -8.956 -6.024 -0.348 1.00 0.00 H new ATOM 0 HG3 MET A 28 -7.402 -5.256 -0.093 1.00 0.00 H new ATOM 0 HE1 MET A 28 -5.235 -6.078 -2.914 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.356 -6.096 -1.139 1.00 0.00 H new ATOM 0 HE3 MET A 28 -5.424 -7.623 -2.051 1.00 0.00 H new ATOM 428 N PHE A 29 -7.574 -9.224 2.779 1.00 0.00 N ATOM 429 CA PHE A 29 -7.060 -10.331 3.566 1.00 0.00 C ATOM 430 C PHE A 29 -7.588 -10.275 5.001 1.00 0.00 C ATOM 431 O PHE A 29 -7.079 -9.515 5.824 1.00 0.00 O ATOM 432 CB PHE A 29 -5.536 -10.194 3.590 1.00 0.00 C ATOM 433 CG PHE A 29 -4.903 -10.043 2.205 1.00 0.00 C ATOM 434 CD1 PHE A 29 -4.874 -8.825 1.600 1.00 0.00 C ATOM 435 CD2 PHE A 29 -4.370 -11.127 1.580 1.00 0.00 C ATOM 436 CE1 PHE A 29 -4.286 -8.685 0.315 1.00 0.00 C ATOM 437 CE2 PHE A 29 -3.783 -10.986 0.294 1.00 0.00 C ATOM 438 CZ PHE A 29 -3.753 -9.769 -0.311 1.00 0.00 C ATOM 0 H PHE A 29 -7.470 -8.307 3.214 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.376 -11.277 3.127 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.269 -9.329 4.197 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.110 -11.070 4.079 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -5.298 -7.965 2.097 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -4.393 -12.094 2.061 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.262 -7.718 -0.165 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.360 -11.846 -0.203 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.306 -9.663 -1.288 1.00 0.00 H new ATOM 448 N PRO A 30 -8.628 -11.111 5.264 1.00 0.00 N ATOM 449 CA PRO A 30 -9.230 -11.164 6.586 1.00 0.00 C ATOM 450 C PRO A 30 -8.331 -11.917 7.568 1.00 0.00 C ATOM 451 O PRO A 30 -8.208 -11.525 8.728 1.00 0.00 O ATOM 452 CB PRO A 30 -10.577 -11.836 6.377 1.00 0.00 C ATOM 453 CG PRO A 30 -10.484 -12.551 5.039 1.00 0.00 C ATOM 454 CD PRO A 30 -9.256 -12.025 4.314 1.00 0.00 C ATOM 0 HA PRO A 30 -9.357 -10.177 7.031 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.791 -12.540 7.182 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -11.383 -11.102 6.372 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.408 -13.628 5.186 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -11.382 -12.373 4.448 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -8.581 -12.835 4.039 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -9.530 -11.512 3.392 1.00 0.00 H new ATOM 462 N ASN A 31 -7.726 -12.984 7.068 1.00 0.00 N ATOM 463 CA ASN A 31 -6.842 -13.796 7.888 1.00 0.00 C ATOM 464 C ASN A 31 -5.646 -12.950 8.332 1.00 0.00 C ATOM 465 O ASN A 31 -5.111 -13.150 9.421 1.00 0.00 O ATOM 466 CB ASN A 31 -6.308 -14.994 7.101 1.00 0.00 C ATOM 467 CG ASN A 31 -7.151 -16.243 7.365 1.00 0.00 C ATOM 468 OD1 ASN A 31 -7.842 -16.357 8.364 1.00 0.00 O ATOM 469 ND2 ASN A 31 -7.057 -17.170 6.416 1.00 0.00 N ATOM 0 H ASN A 31 -7.830 -13.305 6.106 1.00 0.00 H new ATOM 0 HA ASN A 31 -7.411 -14.153 8.747 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -6.314 -14.765 6.035 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.272 -15.185 7.380 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.582 -18.040 6.499 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.460 -17.011 5.605 1.00 0.00 H new ATOM 476 N MET A 32 -5.263 -12.024 7.465 1.00 0.00 N ATOM 477 CA MET A 32 -4.141 -11.148 7.755 1.00 0.00 C ATOM 478 C MET A 32 -4.356 -10.398 9.071 1.00 0.00 C ATOM 479 O MET A 32 -5.466 -10.369 9.599 1.00 0.00 O ATOM 480 CB MET A 32 -3.972 -10.141 6.615 1.00 0.00 C ATOM 481 CG MET A 32 -3.090 -10.715 5.503 1.00 0.00 C ATOM 482 SD MET A 32 -1.441 -11.006 6.121 1.00 0.00 S ATOM 483 CE MET A 32 -0.771 -11.967 4.774 1.00 0.00 C ATOM 0 H MET A 32 -5.709 -11.862 6.562 1.00 0.00 H new ATOM 0 HA MET A 32 -3.243 -11.758 7.849 1.00 0.00 H new ATOM 0 HB2 MET A 32 -4.949 -9.878 6.210 1.00 0.00 H new ATOM 0 HB3 MET A 32 -3.528 -9.223 6.999 1.00 0.00 H new ATOM 0 HG2 MET A 32 -3.518 -11.646 5.132 1.00 0.00 H new ATOM 0 HG3 MET A 32 -3.055 -10.023 4.661 1.00 0.00 H new ATOM 0 HE1 MET A 32 0.318 -11.922 4.801 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.093 -13.004 4.871 1.00 0.00 H new ATOM 0 HE3 MET A 32 -1.128 -11.563 3.826 1.00 0.00 H new ATOM 493 N ASP A 33 -3.275 -9.808 9.562 1.00 0.00 N ATOM 494 CA ASP A 33 -3.332 -9.060 10.806 1.00 0.00 C ATOM 495 C ASP A 33 -2.975 -7.597 10.533 1.00 0.00 C ATOM 496 O ASP A 33 -2.081 -7.311 9.738 1.00 0.00 O ATOM 497 CB ASP A 33 -2.331 -9.609 11.825 1.00 0.00 C ATOM 498 CG ASP A 33 -2.956 -10.256 13.062 1.00 0.00 C ATOM 499 OD1 ASP A 33 -3.756 -11.196 12.868 1.00 0.00 O ATOM 500 OD2 ASP A 33 -2.620 -9.795 14.174 1.00 0.00 O ATOM 0 H ASP A 33 -2.356 -9.833 9.121 1.00 0.00 H new ATOM 0 HA ASP A 33 -4.341 -9.150 11.208 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -1.698 -10.345 11.329 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -1.681 -8.796 12.148 1.00 0.00 H new ATOM 505 N TYR A 34 -3.692 -6.711 11.208 1.00 0.00 N ATOM 506 CA TYR A 34 -3.462 -5.285 11.048 1.00 0.00 C ATOM 507 C TYR A 34 -1.976 -4.950 11.187 1.00 0.00 C ATOM 508 O TYR A 34 -1.482 -4.024 10.546 1.00 0.00 O ATOM 509 CB TYR A 34 -4.235 -4.604 12.179 1.00 0.00 C ATOM 510 CG TYR A 34 -4.566 -3.134 11.910 1.00 0.00 C ATOM 511 CD1 TYR A 34 -5.548 -2.804 10.999 1.00 0.00 C ATOM 512 CD2 TYR A 34 -3.882 -2.140 12.579 1.00 0.00 C ATOM 513 CE1 TYR A 34 -5.859 -1.421 10.746 1.00 0.00 C ATOM 514 CE2 TYR A 34 -4.193 -0.757 12.326 1.00 0.00 C ATOM 515 CZ TYR A 34 -5.167 -0.466 11.421 1.00 0.00 C ATOM 516 OH TYR A 34 -5.461 0.841 11.182 1.00 0.00 O ATOM 0 H TYR A 34 -4.432 -6.953 11.867 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.785 -4.952 10.062 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -5.163 -5.149 12.351 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -3.651 -4.672 13.097 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -6.083 -3.583 10.476 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -3.114 -2.399 13.292 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -6.625 -1.149 10.035 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -3.665 0.031 12.843 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.888 1.412 11.736 1.00 0.00 H new ATOM 526 N ASP A 35 -1.305 -5.722 12.030 1.00 0.00 N ATOM 527 CA ASP A 35 0.115 -5.519 12.262 1.00 0.00 C ATOM 528 C ASP A 35 0.898 -5.965 11.026 1.00 0.00 C ATOM 529 O ASP A 35 1.829 -5.284 10.598 1.00 0.00 O ATOM 530 CB ASP A 35 0.602 -6.345 13.454 1.00 0.00 C ATOM 531 CG ASP A 35 0.894 -5.541 14.722 1.00 0.00 C ATOM 532 OD1 ASP A 35 1.934 -4.847 14.727 1.00 0.00 O ATOM 533 OD2 ASP A 35 0.071 -5.638 15.658 1.00 0.00 O ATOM 0 H ASP A 35 -1.719 -6.489 12.560 1.00 0.00 H new ATOM 0 HA ASP A 35 0.275 -4.461 12.467 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.150 -7.099 13.685 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.508 -6.877 13.162 1.00 0.00 H new ATOM 538 N ILE A 36 0.492 -7.105 10.486 1.00 0.00 N ATOM 539 CA ILE A 36 1.144 -7.649 9.308 1.00 0.00 C ATOM 540 C ILE A 36 0.908 -6.713 8.121 1.00 0.00 C ATOM 541 O ILE A 36 1.854 -6.310 7.446 1.00 0.00 O ATOM 542 CB ILE A 36 0.685 -9.087 9.058 1.00 0.00 C ATOM 543 CG1 ILE A 36 0.947 -9.967 10.282 1.00 0.00 C ATOM 544 CG2 ILE A 36 1.331 -9.657 7.793 1.00 0.00 C ATOM 545 CD1 ILE A 36 2.275 -9.600 10.947 1.00 0.00 C ATOM 0 H ILE A 36 -0.281 -7.667 10.843 1.00 0.00 H new ATOM 0 HA ILE A 36 2.222 -7.705 9.461 1.00 0.00 H new ATOM 0 HB ILE A 36 -0.392 -9.078 8.893 1.00 0.00 H new ATOM 0 HG12 ILE A 36 0.133 -9.852 10.998 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.963 -11.015 9.984 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.988 -10.680 7.639 1.00 0.00 H new ATOM 0 HG22 ILE A 36 1.051 -9.047 6.935 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.415 -9.651 7.904 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.437 -10.240 11.814 1.00 0.00 H new ATOM 0 HD12 ILE A 36 3.089 -9.740 10.236 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.247 -8.558 11.266 1.00 0.00 H new ATOM 557 N ILE A 37 -0.359 -6.394 7.903 1.00 0.00 N ATOM 558 CA ILE A 37 -0.732 -5.513 6.809 1.00 0.00 C ATOM 559 C ILE A 37 0.152 -4.265 6.842 1.00 0.00 C ATOM 560 O ILE A 37 0.778 -3.916 5.843 1.00 0.00 O ATOM 561 CB ILE A 37 -2.230 -5.208 6.854 1.00 0.00 C ATOM 562 CG1 ILE A 37 -3.051 -6.425 6.424 1.00 0.00 C ATOM 563 CG2 ILE A 37 -2.562 -3.969 6.020 1.00 0.00 C ATOM 564 CD1 ILE A 37 -4.208 -6.676 7.394 1.00 0.00 C ATOM 0 H ILE A 37 -1.141 -6.730 8.465 1.00 0.00 H new ATOM 0 HA ILE A 37 -0.559 -6.001 5.850 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.502 -4.985 7.886 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.442 -6.268 5.419 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.409 -7.305 6.382 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -3.633 -3.774 6.069 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -2.018 -3.110 6.413 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.271 -4.139 4.983 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -4.776 -7.547 7.066 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.812 -6.857 8.393 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -4.861 -5.804 7.415 1.00 0.00 H new ATOM 576 N GLU A 38 0.175 -3.626 8.003 1.00 0.00 N ATOM 577 CA GLU A 38 0.971 -2.423 8.180 1.00 0.00 C ATOM 578 C GLU A 38 2.459 -2.744 8.021 1.00 0.00 C ATOM 579 O GLU A 38 3.186 -2.017 7.345 1.00 0.00 O ATOM 580 CB GLU A 38 0.692 -1.775 9.537 1.00 0.00 C ATOM 581 CG GLU A 38 -0.719 -1.186 9.584 1.00 0.00 C ATOM 582 CD GLU A 38 -0.721 0.180 10.273 1.00 0.00 C ATOM 583 OE1 GLU A 38 0.305 0.882 10.143 1.00 0.00 O ATOM 584 OE2 GLU A 38 -1.748 0.491 10.914 1.00 0.00 O ATOM 0 H GLU A 38 -0.345 -3.919 8.830 1.00 0.00 H new ATOM 0 HA GLU A 38 0.689 -1.707 7.408 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.807 -2.516 10.328 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.424 -0.990 9.726 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -1.109 -1.087 8.571 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.383 -1.867 10.116 1.00 0.00 H new ATOM 591 N CYS A 39 2.868 -3.833 8.654 1.00 0.00 N ATOM 592 CA CYS A 39 4.255 -4.259 8.592 1.00 0.00 C ATOM 593 C CYS A 39 4.738 -4.115 7.147 1.00 0.00 C ATOM 594 O CYS A 39 5.743 -3.456 6.887 1.00 0.00 O ATOM 595 CB CYS A 39 4.433 -5.687 9.113 1.00 0.00 C ATOM 596 SG CYS A 39 5.427 -5.673 10.649 1.00 0.00 S ATOM 0 H CYS A 39 2.262 -4.434 9.213 1.00 0.00 H new ATOM 0 HA CYS A 39 4.861 -3.627 9.242 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.459 -6.137 9.304 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.924 -6.300 8.358 1.00 0.00 H new ATOM 0 HG CYS A 39 5.570 -6.890 11.084 1.00 0.00 H new ATOM 602 N VAL A 40 3.997 -4.742 6.244 1.00 0.00 N ATOM 603 CA VAL A 40 4.337 -4.692 4.832 1.00 0.00 C ATOM 604 C VAL A 40 4.311 -3.237 4.358 1.00 0.00 C ATOM 605 O VAL A 40 5.248 -2.776 3.708 1.00 0.00 O ATOM 606 CB VAL A 40 3.395 -5.597 4.035 1.00 0.00 C ATOM 607 CG1 VAL A 40 3.882 -5.761 2.594 1.00 0.00 C ATOM 608 CG2 VAL A 40 3.235 -6.957 4.718 1.00 0.00 C ATOM 0 H VAL A 40 3.163 -5.287 6.463 1.00 0.00 H new ATOM 0 HA VAL A 40 5.346 -5.070 4.668 1.00 0.00 H new ATOM 0 HB VAL A 40 2.416 -5.119 4.005 1.00 0.00 H new ATOM 0 HG11 VAL A 40 3.195 -6.409 2.049 1.00 0.00 H new ATOM 0 HG12 VAL A 40 3.922 -4.785 2.110 1.00 0.00 H new ATOM 0 HG13 VAL A 40 4.877 -6.206 2.595 1.00 0.00 H new ATOM 0 HG21 VAL A 40 2.561 -7.581 4.132 1.00 0.00 H new ATOM 0 HG22 VAL A 40 4.208 -7.443 4.792 1.00 0.00 H new ATOM 0 HG23 VAL A 40 2.822 -6.816 5.717 1.00 0.00 H new ATOM 618 N LEU A 41 3.228 -2.555 4.701 1.00 0.00 N ATOM 619 CA LEU A 41 3.068 -1.163 4.318 1.00 0.00 C ATOM 620 C LEU A 41 4.356 -0.400 4.636 1.00 0.00 C ATOM 621 O LEU A 41 4.930 0.247 3.762 1.00 0.00 O ATOM 622 CB LEU A 41 1.822 -0.566 4.974 1.00 0.00 C ATOM 623 CG LEU A 41 0.482 -0.960 4.349 1.00 0.00 C ATOM 624 CD1 LEU A 41 -0.687 -0.367 5.140 1.00 0.00 C ATOM 625 CD2 LEU A 41 0.430 -0.569 2.871 1.00 0.00 C ATOM 0 H LEU A 41 2.453 -2.941 5.240 1.00 0.00 H new ATOM 0 HA LEU A 41 2.904 -1.080 3.244 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.812 -0.860 6.023 1.00 0.00 H new ATOM 0 HB3 LEU A 41 1.907 0.520 4.948 1.00 0.00 H new ATOM 0 HG LEU A 41 0.388 -2.045 4.398 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.628 -0.662 4.675 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -0.657 -0.736 6.165 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.609 0.720 5.144 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.533 -0.860 2.451 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.556 0.509 2.775 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.230 -1.077 2.332 1.00 0.00 H new ATOM 637 N ARG A 42 4.771 -0.501 5.890 1.00 0.00 N ATOM 638 CA ARG A 42 5.980 0.171 6.334 1.00 0.00 C ATOM 639 C ARG A 42 7.214 -0.490 5.716 1.00 0.00 C ATOM 640 O ARG A 42 8.145 0.195 5.296 1.00 0.00 O ATOM 641 CB ARG A 42 6.101 0.136 7.859 1.00 0.00 C ATOM 642 CG ARG A 42 4.758 0.444 8.523 1.00 0.00 C ATOM 643 CD ARG A 42 4.944 1.348 9.743 1.00 0.00 C ATOM 644 NE ARG A 42 3.653 1.523 10.445 1.00 0.00 N ATOM 645 CZ ARG A 42 3.457 2.381 11.455 1.00 0.00 C ATOM 646 NH1 ARG A 42 4.467 3.149 11.887 1.00 0.00 N ATOM 647 NH2 ARG A 42 2.251 2.472 12.033 1.00 0.00 N ATOM 0 H ARG A 42 4.292 -1.038 6.613 1.00 0.00 H new ATOM 0 HA ARG A 42 5.920 1.210 6.009 1.00 0.00 H new ATOM 0 HB2 ARG A 42 6.451 -0.846 8.177 1.00 0.00 H new ATOM 0 HB3 ARG A 42 6.847 0.861 8.185 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.096 0.928 7.805 1.00 0.00 H new ATOM 0 HG3 ARG A 42 4.276 -0.486 8.825 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.679 0.913 10.420 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.332 2.318 9.432 1.00 0.00 H new ATOM 0 HE ARG A 42 2.863 0.955 10.141 1.00 0.00 H new ATOM 0 HH11 ARG A 42 5.385 3.080 11.447 1.00 0.00 H new ATOM 0 HH12 ARG A 42 4.318 3.802 12.656 1.00 0.00 H new ATOM 0 HH21 ARG A 42 1.482 1.888 11.704 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.102 3.125 12.802 1.00 0.00 H new ATOM 661 N ALA A 43 7.180 -1.814 5.680 1.00 0.00 N ATOM 662 CA ALA A 43 8.283 -2.576 5.120 1.00 0.00 C ATOM 663 C ALA A 43 8.551 -2.101 3.690 1.00 0.00 C ATOM 664 O ALA A 43 9.659 -1.669 3.373 1.00 0.00 O ATOM 665 CB ALA A 43 7.959 -4.070 5.187 1.00 0.00 C ATOM 0 H ALA A 43 6.406 -2.379 6.030 1.00 0.00 H new ATOM 0 HA ALA A 43 9.193 -2.414 5.698 1.00 0.00 H new ATOM 0 HB1 ALA A 43 8.787 -4.641 4.767 1.00 0.00 H new ATOM 0 HB2 ALA A 43 7.806 -4.363 6.226 1.00 0.00 H new ATOM 0 HB3 ALA A 43 7.053 -4.272 4.616 1.00 0.00 H new ATOM 671 N ASN A 44 7.519 -2.198 2.865 1.00 0.00 N ATOM 672 CA ASN A 44 7.629 -1.783 1.477 1.00 0.00 C ATOM 673 C ASN A 44 7.715 -0.257 1.410 1.00 0.00 C ATOM 674 O ASN A 44 7.963 0.308 0.346 1.00 0.00 O ATOM 675 CB ASN A 44 6.405 -2.224 0.672 1.00 0.00 C ATOM 676 CG ASN A 44 6.518 -3.694 0.263 1.00 0.00 C ATOM 677 OD1 ASN A 44 6.882 -4.028 -0.853 1.00 0.00 O ATOM 678 ND2 ASN A 44 6.186 -4.550 1.225 1.00 0.00 N ATOM 0 H ASN A 44 6.603 -2.558 3.131 1.00 0.00 H new ATOM 0 HA ASN A 44 8.522 -2.245 1.057 1.00 0.00 H new ATOM 0 HB2 ASN A 44 5.503 -2.076 1.265 1.00 0.00 H new ATOM 0 HB3 ASN A 44 6.307 -1.602 -0.218 1.00 0.00 H new ATOM 0 HD21 ASN A 44 6.228 -5.554 1.051 1.00 0.00 H new ATOM 0 HD22 ASN A 44 5.890 -4.202 2.137 1.00 0.00 H new ATOM 685 N SER A 45 7.505 0.367 2.559 1.00 0.00 N ATOM 686 CA SER A 45 7.555 1.816 2.645 1.00 0.00 C ATOM 687 C SER A 45 6.394 2.427 1.857 1.00 0.00 C ATOM 688 O SER A 45 6.584 2.918 0.745 1.00 0.00 O ATOM 689 CB SER A 45 8.890 2.352 2.124 1.00 0.00 C ATOM 690 OG SER A 45 9.805 2.625 3.182 1.00 0.00 O ATOM 0 H SER A 45 7.300 -0.105 3.439 1.00 0.00 H new ATOM 0 HA SER A 45 7.464 2.100 3.693 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.331 1.625 1.442 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.716 3.263 1.551 1.00 0.00 H new ATOM 0 HG SER A 45 10.645 2.964 2.808 1.00 0.00 H new ATOM 696 N GLY A 46 5.218 2.378 2.464 1.00 0.00 N ATOM 697 CA GLY A 46 4.027 2.920 1.834 1.00 0.00 C ATOM 698 C GLY A 46 3.974 2.549 0.351 1.00 0.00 C ATOM 699 O GLY A 46 4.553 3.240 -0.487 1.00 0.00 O ATOM 0 H GLY A 46 5.064 1.971 3.387 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.139 2.540 2.339 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.016 4.005 1.942 1.00 0.00 H new ATOM 703 N ALA A 47 3.275 1.459 0.071 1.00 0.00 N ATOM 704 CA ALA A 47 3.139 0.988 -1.297 1.00 0.00 C ATOM 705 C ALA A 47 2.101 -0.135 -1.344 1.00 0.00 C ATOM 706 O ALA A 47 2.435 -1.303 -1.147 1.00 0.00 O ATOM 707 CB ALA A 47 4.505 0.541 -1.821 1.00 0.00 C ATOM 0 H ALA A 47 2.797 0.888 0.768 1.00 0.00 H new ATOM 0 HA ALA A 47 2.787 1.790 -1.946 1.00 0.00 H new ATOM 0 HB1 ALA A 47 4.403 0.188 -2.847 1.00 0.00 H new ATOM 0 HB2 ALA A 47 5.198 1.382 -1.794 1.00 0.00 H new ATOM 0 HB3 ALA A 47 4.888 -0.265 -1.196 1.00 0.00 H new ATOM 713 N VAL A 48 0.863 0.257 -1.606 1.00 0.00 N ATOM 714 CA VAL A 48 -0.226 -0.702 -1.682 1.00 0.00 C ATOM 715 C VAL A 48 0.054 -1.698 -2.809 1.00 0.00 C ATOM 716 O VAL A 48 0.111 -2.904 -2.577 1.00 0.00 O ATOM 717 CB VAL A 48 -1.559 0.031 -1.849 1.00 0.00 C ATOM 718 CG1 VAL A 48 -2.721 -0.959 -1.941 1.00 0.00 C ATOM 719 CG2 VAL A 48 -1.779 1.033 -0.715 1.00 0.00 C ATOM 0 H VAL A 48 0.590 1.226 -1.768 1.00 0.00 H new ATOM 0 HA VAL A 48 -0.298 -1.272 -0.756 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.520 0.589 -2.785 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.656 -0.412 -2.059 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.573 -1.615 -2.799 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.763 -1.557 -1.030 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.733 1.540 -0.858 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.787 0.506 0.239 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.974 1.768 -0.717 1.00 0.00 H new ATOM 729 N ASP A 49 0.223 -1.156 -4.006 1.00 0.00 N ATOM 730 CA ASP A 49 0.496 -1.981 -5.170 1.00 0.00 C ATOM 731 C ASP A 49 1.463 -3.101 -4.780 1.00 0.00 C ATOM 732 O ASP A 49 1.358 -4.220 -5.281 1.00 0.00 O ATOM 733 CB ASP A 49 1.147 -1.162 -6.286 1.00 0.00 C ATOM 734 CG ASP A 49 0.168 -0.456 -7.225 1.00 0.00 C ATOM 735 OD1 ASP A 49 -0.397 -1.160 -8.090 1.00 0.00 O ATOM 736 OD2 ASP A 49 0.006 0.772 -7.057 1.00 0.00 O ATOM 0 H ASP A 49 0.176 -0.155 -4.195 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.451 -2.386 -5.526 1.00 0.00 H new ATOM 0 HB2 ASP A 49 1.798 -0.413 -5.834 1.00 0.00 H new ATOM 0 HB3 ASP A 49 1.782 -1.822 -6.877 1.00 0.00 H new ATOM 741 N ALA A 50 2.383 -2.761 -3.889 1.00 0.00 N ATOM 742 CA ALA A 50 3.368 -3.724 -3.426 1.00 0.00 C ATOM 743 C ALA A 50 2.786 -4.520 -2.256 1.00 0.00 C ATOM 744 O ALA A 50 2.802 -5.750 -2.269 1.00 0.00 O ATOM 745 CB ALA A 50 4.658 -2.993 -3.049 1.00 0.00 C ATOM 0 H ALA A 50 2.467 -1.832 -3.476 1.00 0.00 H new ATOM 0 HA ALA A 50 3.614 -4.433 -4.217 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.397 -3.715 -2.702 1.00 0.00 H new ATOM 0 HB2 ALA A 50 5.046 -2.467 -3.921 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.451 -2.275 -2.255 1.00 0.00 H new ATOM 751 N THR A 51 2.285 -3.787 -1.274 1.00 0.00 N ATOM 752 CA THR A 51 1.698 -4.409 -0.099 1.00 0.00 C ATOM 753 C THR A 51 0.630 -5.424 -0.510 1.00 0.00 C ATOM 754 O THR A 51 0.274 -6.306 0.269 1.00 0.00 O ATOM 755 CB THR A 51 1.165 -3.299 0.808 1.00 0.00 C ATOM 756 OG1 THR A 51 2.273 -2.418 0.968 1.00 0.00 O ATOM 757 CG2 THR A 51 0.873 -3.791 2.227 1.00 0.00 C ATOM 0 H THR A 51 2.273 -2.767 -1.267 1.00 0.00 H new ATOM 0 HA THR A 51 2.442 -4.976 0.461 1.00 0.00 H new ATOM 0 HB THR A 51 0.256 -2.882 0.374 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.289 -1.775 0.229 1.00 0.00 H new ATOM 0 HG21 THR A 51 0.497 -2.964 2.829 1.00 0.00 H new ATOM 0 HG22 THR A 51 0.125 -4.583 2.191 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.789 -4.178 2.674 1.00 0.00 H new ATOM 765 N ILE A 52 0.148 -5.265 -1.734 1.00 0.00 N ATOM 766 CA ILE A 52 -0.872 -6.156 -2.259 1.00 0.00 C ATOM 767 C ILE A 52 -0.220 -7.467 -2.701 1.00 0.00 C ATOM 768 O ILE A 52 -0.420 -8.507 -2.075 1.00 0.00 O ATOM 769 CB ILE A 52 -1.672 -5.463 -3.365 1.00 0.00 C ATOM 770 CG1 ILE A 52 -2.678 -4.473 -2.775 1.00 0.00 C ATOM 771 CG2 ILE A 52 -2.344 -6.489 -4.279 1.00 0.00 C ATOM 772 CD1 ILE A 52 -3.241 -3.553 -3.860 1.00 0.00 C ATOM 0 H ILE A 52 0.446 -4.532 -2.377 1.00 0.00 H new ATOM 0 HA ILE A 52 -1.595 -6.405 -1.483 1.00 0.00 H new ATOM 0 HB ILE A 52 -0.980 -4.889 -3.981 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -3.492 -5.018 -2.296 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.195 -3.876 -2.001 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -2.906 -5.971 -5.056 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.583 -7.119 -4.740 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -3.022 -7.109 -3.693 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -3.954 -2.859 -3.415 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -2.427 -2.992 -4.320 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -3.744 -4.152 -4.620 1.00 0.00 H new ATOM 784 N ASP A 53 0.548 -7.376 -3.777 1.00 0.00 N ATOM 785 CA ASP A 53 1.231 -8.542 -4.310 1.00 0.00 C ATOM 786 C ASP A 53 1.776 -9.382 -3.153 1.00 0.00 C ATOM 787 O ASP A 53 1.556 -10.591 -3.101 1.00 0.00 O ATOM 788 CB ASP A 53 2.411 -8.133 -5.195 1.00 0.00 C ATOM 789 CG ASP A 53 2.758 -9.124 -6.308 1.00 0.00 C ATOM 790 OD1 ASP A 53 1.803 -9.696 -6.876 1.00 0.00 O ATOM 791 OD2 ASP A 53 3.970 -9.285 -6.566 1.00 0.00 O ATOM 0 H ASP A 53 0.712 -6.512 -4.294 1.00 0.00 H new ATOM 0 HA ASP A 53 0.515 -9.110 -4.904 1.00 0.00 H new ATOM 0 HB2 ASP A 53 2.189 -7.166 -5.646 1.00 0.00 H new ATOM 0 HB3 ASP A 53 3.289 -7.996 -4.564 1.00 0.00 H new ATOM 796 N GLN A 54 2.477 -8.707 -2.254 1.00 0.00 N ATOM 797 CA GLN A 54 3.055 -9.376 -1.101 1.00 0.00 C ATOM 798 C GLN A 54 2.007 -10.255 -0.416 1.00 0.00 C ATOM 799 O GLN A 54 2.079 -11.481 -0.485 1.00 0.00 O ATOM 800 CB GLN A 54 3.647 -8.363 -0.119 1.00 0.00 C ATOM 801 CG GLN A 54 5.027 -8.811 0.366 1.00 0.00 C ATOM 802 CD GLN A 54 5.414 -8.092 1.660 1.00 0.00 C ATOM 803 OE1 GLN A 54 4.780 -8.234 2.693 1.00 0.00 O ATOM 804 NE2 GLN A 54 6.487 -7.314 1.548 1.00 0.00 N ATOM 0 H GLN A 54 2.658 -7.704 -2.301 1.00 0.00 H new ATOM 0 HA GLN A 54 3.867 -10.015 -1.447 1.00 0.00 H new ATOM 0 HB2 GLN A 54 3.726 -7.388 -0.600 1.00 0.00 H new ATOM 0 HB3 GLN A 54 2.979 -8.245 0.734 1.00 0.00 H new ATOM 0 HG2 GLN A 54 5.026 -9.888 0.531 1.00 0.00 H new ATOM 0 HG3 GLN A 54 5.771 -8.607 -0.404 1.00 0.00 H new ATOM 0 HE21 GLN A 54 6.972 -7.240 0.654 1.00 0.00 H new ATOM 0 HE22 GLN A 54 6.825 -6.792 2.356 1.00 0.00 H new ATOM 813 N LEU A 55 1.057 -9.595 0.230 1.00 0.00 N ATOM 814 CA LEU A 55 -0.004 -10.301 0.927 1.00 0.00 C ATOM 815 C LEU A 55 -0.677 -11.281 -0.037 1.00 0.00 C ATOM 816 O LEU A 55 -1.043 -12.388 0.354 1.00 0.00 O ATOM 817 CB LEU A 55 -0.974 -9.309 1.571 1.00 0.00 C ATOM 818 CG LEU A 55 -0.348 -8.261 2.494 1.00 0.00 C ATOM 819 CD1 LEU A 55 -1.365 -7.180 2.866 1.00 0.00 C ATOM 820 CD2 LEU A 55 0.269 -8.918 3.730 1.00 0.00 C ATOM 0 H LEU A 55 1.000 -8.578 0.285 1.00 0.00 H new ATOM 0 HA LEU A 55 0.405 -10.890 1.748 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -1.512 -8.790 0.778 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -1.713 -9.872 2.142 1.00 0.00 H new ATOM 0 HG LEU A 55 0.461 -7.769 1.954 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -0.894 -6.448 3.522 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -1.716 -6.684 1.961 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -2.211 -7.637 3.380 1.00 0.00 H new ATOM 0 HD21 LEU A 55 0.707 -8.151 4.369 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -0.504 -9.453 4.282 1.00 0.00 H new ATOM 0 HD23 LEU A 55 1.044 -9.619 3.421 1.00 0.00 H new ATOM 832 N LEU A 56 -0.818 -10.838 -1.278 1.00 0.00 N ATOM 833 CA LEU A 56 -1.440 -11.663 -2.300 1.00 0.00 C ATOM 834 C LEU A 56 -0.810 -13.057 -2.278 1.00 0.00 C ATOM 835 O LEU A 56 -1.498 -14.049 -2.047 1.00 0.00 O ATOM 836 CB LEU A 56 -1.362 -10.974 -3.664 1.00 0.00 C ATOM 837 CG LEU A 56 -2.626 -10.239 -4.117 1.00 0.00 C ATOM 838 CD1 LEU A 56 -2.315 -9.267 -5.257 1.00 0.00 C ATOM 839 CD2 LEU A 56 -3.731 -11.229 -4.492 1.00 0.00 C ATOM 0 H LEU A 56 -0.512 -9.919 -1.599 1.00 0.00 H new ATOM 0 HA LEU A 56 -2.502 -11.790 -2.093 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.539 -10.260 -3.642 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -1.113 -11.724 -4.414 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.996 -9.646 -3.280 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -3.230 -8.758 -5.560 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.585 -8.531 -4.919 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.909 -9.819 -6.105 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -4.618 -10.681 -4.810 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -3.387 -11.867 -5.306 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.976 -11.845 -3.627 1.00 0.00 H new