USER MOD reduce.3.24.130724 H: found=0, std=0, add=518, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 518 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 54 SER OG : rot -39:sc= 0.417 USER MOD Set 1.2: A 56 THR OG1 : rot 62:sc= 0.593 USER MOD Set 2.1: A 27 CYS SG : rot 28:sc= 0.772 USER MOD Set 2.2: A 28 CYS SG : rot 80:sc= -1.06! USER MOD Single : A 17 GLN : amide:sc= -0.208 X(o=-0.21,f=-0.22) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -103:sc= 1.86 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot -29:sc= 0.901 USER MOD Single : A 30 SER OG : rot -21:sc= 0.42 USER MOD Single : A 37 ASN : amide:sc= -2.91! K(o=-2.9!,f=-1.9) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 61 HIS : no HD1:sc= -1.75! C(o=-1.8!,f=-4.6!) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0.0998 USER MOD Single : A 70 GLN : amide:sc= -1.33 K(o=-1.3,f=-3.1!) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 ASN : amide:sc= -1.61! K(o=-1.6!,f=-0.015) USER MOD Single : A 83 ASN : amide:sc= -1.32 K(o=-1.3,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 275 N GLN A 17 8.788 -2.874 -6.670 1.00 0.00 N ATOM 276 CA GLN A 17 8.838 -3.899 -5.632 1.00 0.00 C ATOM 277 C GLN A 17 7.604 -3.815 -4.741 1.00 0.00 C ATOM 278 O GLN A 17 7.413 -2.839 -4.017 1.00 0.00 O ATOM 279 CB GLN A 17 10.097 -3.720 -4.784 1.00 0.00 C ATOM 280 CG GLN A 17 10.269 -4.927 -3.859 1.00 0.00 C ATOM 281 CD GLN A 17 10.592 -6.171 -4.681 1.00 0.00 C ATOM 282 OE1 GLN A 17 11.592 -6.199 -5.399 1.00 0.00 O ATOM 283 NE2 GLN A 17 9.799 -7.205 -4.622 1.00 0.00 N ATOM 0 HA GLN A 17 8.860 -4.878 -6.111 1.00 0.00 H new ATOM 0 HB2 GLN A 17 10.970 -3.616 -5.428 1.00 0.00 H new ATOM 0 HB3 GLN A 17 10.024 -2.805 -4.195 1.00 0.00 H new ATOM 0 HG2 GLN A 17 11.068 -4.736 -3.143 1.00 0.00 H new ATOM 0 HG3 GLN A 17 9.357 -5.088 -3.283 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.971 -7.180 -4.027 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.007 -8.039 -5.171 1.00 0.00 H new ATOM 292 N LYS A 18 6.773 -4.850 -4.792 1.00 0.00 N ATOM 293 CA LYS A 18 5.564 -4.892 -3.978 1.00 0.00 C ATOM 294 C LYS A 18 5.890 -5.357 -2.564 1.00 0.00 C ATOM 295 O LYS A 18 6.661 -6.295 -2.367 1.00 0.00 O ATOM 296 CB LYS A 18 4.540 -5.838 -4.606 1.00 0.00 C ATOM 297 CG LYS A 18 5.169 -7.221 -4.798 1.00 0.00 C ATOM 298 CD LYS A 18 4.154 -8.158 -5.453 1.00 0.00 C ATOM 299 CE LYS A 18 4.780 -9.543 -5.630 1.00 0.00 C ATOM 300 NZ LYS A 18 3.779 -10.464 -6.239 1.00 0.00 N ATOM 0 H LYS A 18 6.913 -5.668 -5.385 1.00 0.00 H new ATOM 0 HA LYS A 18 5.145 -3.887 -3.932 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.660 -5.913 -3.968 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.205 -5.443 -5.565 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.061 -7.143 -5.419 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.485 -7.625 -3.836 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.257 -8.228 -4.837 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.846 -7.760 -6.420 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.663 -9.477 -6.265 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.109 -9.931 -4.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.203 -11.406 -6.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.949 -10.535 -5.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.486 -10.094 -7.166 1.00 0.00 H new ATOM 314 N SER A 19 5.296 -4.696 -1.575 1.00 0.00 N ATOM 315 CA SER A 19 5.526 -5.054 -0.175 1.00 0.00 C ATOM 316 C SER A 19 4.219 -5.024 0.601 1.00 0.00 C ATOM 317 O SER A 19 3.362 -4.172 0.364 1.00 0.00 O ATOM 318 CB SER A 19 6.520 -4.082 0.456 1.00 0.00 C ATOM 319 OG SER A 19 6.497 -4.244 1.869 1.00 0.00 O ATOM 0 H SER A 19 4.655 -3.914 -1.713 1.00 0.00 H new ATOM 0 HA SER A 19 5.936 -6.063 -0.138 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.523 -4.268 0.073 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.263 -3.056 0.191 1.00 0.00 H new ATOM 0 HG SER A 19 5.984 -3.514 2.274 1.00 0.00 H new ATOM 325 N TYR A 20 4.065 -5.964 1.530 1.00 0.00 N ATOM 326 CA TYR A 20 2.848 -6.043 2.337 1.00 0.00 C ATOM 327 C TYR A 20 3.101 -5.485 3.728 1.00 0.00 C ATOM 328 O TYR A 20 4.122 -5.782 4.350 1.00 0.00 O ATOM 329 CB TYR A 20 2.386 -7.495 2.448 1.00 0.00 C ATOM 330 CG TYR A 20 2.010 -8.006 1.078 1.00 0.00 C ATOM 331 CD1 TYR A 20 0.821 -7.580 0.471 1.00 0.00 C ATOM 332 CD2 TYR A 20 2.850 -8.909 0.411 1.00 0.00 C ATOM 333 CE1 TYR A 20 0.473 -8.057 -0.798 1.00 0.00 C ATOM 334 CE2 TYR A 20 2.502 -9.383 -0.857 1.00 0.00 C ATOM 335 CZ TYR A 20 1.314 -8.959 -1.462 1.00 0.00 C ATOM 336 OH TYR A 20 0.972 -9.426 -2.714 1.00 0.00 O ATOM 0 H TYR A 20 4.762 -6.678 1.743 1.00 0.00 H new ATOM 0 HA TYR A 20 2.071 -5.453 1.851 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.180 -8.110 2.873 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.532 -7.566 3.122 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.173 -6.884 0.982 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.767 -9.239 0.877 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.444 -7.730 -1.265 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.151 -10.077 -1.370 1.00 0.00 H new ATOM 0 HH TYR A 20 1.664 -10.042 -3.034 1.00 0.00 H new ATOM 346 N PHE A 21 2.168 -4.672 4.216 1.00 0.00 N ATOM 347 CA PHE A 21 2.298 -4.069 5.546 1.00 0.00 C ATOM 348 C PHE A 21 1.123 -4.474 6.424 1.00 0.00 C ATOM 349 O PHE A 21 -0.034 -4.390 6.013 1.00 0.00 O ATOM 350 CB PHE A 21 2.344 -2.546 5.425 1.00 0.00 C ATOM 351 CG PHE A 21 3.480 -2.150 4.507 1.00 0.00 C ATOM 352 CD1 PHE A 21 3.372 -2.370 3.127 1.00 0.00 C ATOM 353 CD2 PHE A 21 4.636 -1.560 5.031 1.00 0.00 C ATOM 354 CE1 PHE A 21 4.420 -2.007 2.278 1.00 0.00 C ATOM 355 CE2 PHE A 21 5.684 -1.194 4.178 1.00 0.00 C ATOM 356 CZ PHE A 21 5.576 -1.418 2.803 1.00 0.00 C ATOM 0 H PHE A 21 1.317 -4.415 3.716 1.00 0.00 H new ATOM 0 HA PHE A 21 3.222 -4.424 6.002 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.398 -2.172 5.033 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.482 -2.096 6.408 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.479 -2.820 2.720 1.00 0.00 H new ATOM 0 HD2 PHE A 21 4.720 -1.387 6.094 1.00 0.00 H new ATOM 0 HE1 PHE A 21 4.338 -2.181 1.215 1.00 0.00 H new ATOM 0 HE2 PHE A 21 6.576 -0.739 4.583 1.00 0.00 H new ATOM 0 HZ PHE A 21 6.385 -1.137 2.145 1.00 0.00 H new ATOM 366 N ASP A 22 1.425 -4.921 7.635 1.00 0.00 N ATOM 367 CA ASP A 22 0.387 -5.347 8.570 1.00 0.00 C ATOM 368 C ASP A 22 -0.071 -4.178 9.428 1.00 0.00 C ATOM 369 O ASP A 22 0.710 -3.617 10.197 1.00 0.00 O ATOM 370 CB ASP A 22 0.919 -6.461 9.473 1.00 0.00 C ATOM 371 CG ASP A 22 -0.233 -7.102 10.241 1.00 0.00 C ATOM 372 OD1 ASP A 22 -1.276 -6.478 10.337 1.00 0.00 O ATOM 373 OD2 ASP A 22 -0.053 -8.209 10.724 1.00 0.00 O ATOM 0 H ASP A 22 2.376 -4.999 7.994 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.461 -5.719 7.994 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.431 -7.214 8.873 1.00 0.00 H new ATOM 0 HB3 ASP A 22 1.652 -6.056 10.171 1.00 0.00 H new ATOM 378 N VAL A 23 -1.345 -3.815 9.298 1.00 0.00 N ATOM 379 CA VAL A 23 -1.903 -2.709 10.077 1.00 0.00 C ATOM 380 C VAL A 23 -2.912 -3.233 11.084 1.00 0.00 C ATOM 381 O VAL A 23 -3.846 -3.952 10.728 1.00 0.00 O ATOM 382 CB VAL A 23 -2.585 -1.705 9.141 1.00 0.00 C ATOM 383 CG1 VAL A 23 -1.527 -0.829 8.474 1.00 0.00 C ATOM 384 CG2 VAL A 23 -3.369 -2.462 8.067 1.00 0.00 C ATOM 0 H VAL A 23 -2.007 -4.266 8.666 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.093 -2.213 10.611 1.00 0.00 H new ATOM 0 HB VAL A 23 -3.266 -1.078 9.716 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -2.012 -0.115 7.808 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.967 -0.290 9.238 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.846 -1.456 7.899 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.855 -1.749 7.401 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -2.687 -3.089 7.493 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -4.125 -3.088 8.542 1.00 0.00 H new ATOM 394 N LEU A 24 -2.721 -2.863 12.347 1.00 0.00 N ATOM 395 CA LEU A 24 -3.624 -3.295 13.411 1.00 0.00 C ATOM 396 C LEU A 24 -4.368 -2.102 14.004 1.00 0.00 C ATOM 397 O LEU A 24 -5.481 -2.245 14.514 1.00 0.00 O ATOM 398 CB LEU A 24 -2.832 -4.010 14.511 1.00 0.00 C ATOM 399 CG LEU A 24 -3.785 -4.467 15.624 1.00 0.00 C ATOM 400 CD1 LEU A 24 -4.845 -5.418 15.041 1.00 0.00 C ATOM 401 CD2 LEU A 24 -2.990 -5.190 16.709 1.00 0.00 C ATOM 0 H LEU A 24 -1.953 -2.268 12.659 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.354 -3.984 12.985 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.307 -4.869 14.094 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.075 -3.341 14.920 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.281 -3.597 16.055 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.520 -5.741 15.834 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.414 -4.900 14.269 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.353 -6.288 14.607 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.666 -5.515 17.500 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.492 -6.058 16.278 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.244 -4.513 17.125 1.00 0.00 H new ATOM 413 N GLY A 25 -3.740 -0.935 13.950 1.00 0.00 N ATOM 414 CA GLY A 25 -4.347 0.272 14.497 1.00 0.00 C ATOM 415 C GLY A 25 -5.429 0.801 13.568 1.00 0.00 C ATOM 416 O GLY A 25 -5.898 1.928 13.722 1.00 0.00 O ATOM 0 H GLY A 25 -2.818 -0.798 13.536 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.775 0.058 15.476 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.582 1.035 14.644 1.00 0.00 H new ATOM 420 N ILE A 26 -5.821 -0.018 12.597 1.00 0.00 N ATOM 421 CA ILE A 26 -6.852 0.380 11.644 1.00 0.00 C ATOM 422 C ILE A 26 -8.231 -0.001 12.160 1.00 0.00 C ATOM 423 O ILE A 26 -8.456 -1.133 12.585 1.00 0.00 O ATOM 424 CB ILE A 26 -6.608 -0.302 10.296 1.00 0.00 C ATOM 425 CG1 ILE A 26 -7.689 0.133 9.303 1.00 0.00 C ATOM 426 CG2 ILE A 26 -6.661 -1.822 10.472 1.00 0.00 C ATOM 427 CD1 ILE A 26 -7.321 -0.352 7.900 1.00 0.00 C ATOM 0 H ILE A 26 -5.444 -0.954 12.449 1.00 0.00 H new ATOM 0 HA ILE A 26 -6.806 1.462 11.520 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.627 -0.015 9.918 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -8.655 -0.277 9.599 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -7.788 1.219 9.309 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.487 -2.306 9.511 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -5.892 -2.133 11.179 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -7.641 -2.110 10.851 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.091 -0.042 7.194 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.364 0.079 7.605 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.245 -1.439 7.899 1.00 0.00 H new ATOM 439 N CYS A 27 -9.157 0.952 12.118 1.00 0.00 N ATOM 440 CA CYS A 27 -10.524 0.707 12.576 1.00 0.00 C ATOM 441 C CYS A 27 -11.514 1.217 11.538 1.00 0.00 C ATOM 442 O CYS A 27 -11.330 2.288 10.969 1.00 0.00 O ATOM 443 CB CYS A 27 -10.754 1.403 13.919 1.00 0.00 C ATOM 444 SG CYS A 27 -10.585 3.192 13.715 1.00 0.00 S ATOM 0 H CYS A 27 -8.989 1.897 11.774 1.00 0.00 H new ATOM 0 HA CYS A 27 -10.674 -0.365 12.707 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -11.747 1.163 14.299 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -10.035 1.042 14.655 1.00 0.00 H new ATOM 0 HG CYS A 27 -10.892 3.521 12.495 1.00 0.00 H new ATOM 449 N CYS A 28 -12.562 0.439 11.284 1.00 0.00 N ATOM 450 CA CYS A 28 -13.569 0.824 10.302 1.00 0.00 C ATOM 451 C CYS A 28 -12.928 1.023 8.932 1.00 0.00 C ATOM 452 O CYS A 28 -11.708 1.129 8.818 1.00 0.00 O ATOM 453 CB CYS A 28 -14.272 2.125 10.744 1.00 0.00 C ATOM 454 SG CYS A 28 -14.057 2.356 12.526 1.00 0.00 S ATOM 0 H CYS A 28 -12.735 -0.456 11.741 1.00 0.00 H new ATOM 0 HA CYS A 28 -14.307 0.025 10.232 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -13.857 2.976 10.204 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -15.333 2.078 10.499 1.00 0.00 H new ATOM 0 HG CYS A 28 -12.873 2.839 12.761 1.00 0.00 H new ATOM 459 N THR A 29 -13.757 1.082 7.896 1.00 0.00 N ATOM 460 CA THR A 29 -13.262 1.274 6.534 1.00 0.00 C ATOM 461 C THR A 29 -13.379 2.740 6.122 1.00 0.00 C ATOM 462 O THR A 29 -13.031 3.107 5.001 1.00 0.00 O ATOM 463 CB THR A 29 -14.061 0.403 5.564 1.00 0.00 C ATOM 464 OG1 THR A 29 -13.671 0.707 4.233 1.00 0.00 O ATOM 465 CG2 THR A 29 -15.555 0.674 5.737 1.00 0.00 C ATOM 0 H THR A 29 -14.771 1.000 7.970 1.00 0.00 H new ATOM 0 HA THR A 29 -12.212 0.984 6.503 1.00 0.00 H new ATOM 0 HB THR A 29 -13.864 -0.649 5.772 1.00 0.00 H new ATOM 0 HG1 THR A 29 -13.382 1.642 4.182 1.00 0.00 H new ATOM 0 HG21 THR A 29 -16.120 0.051 5.044 1.00 0.00 H new ATOM 0 HG22 THR A 29 -15.851 0.440 6.760 1.00 0.00 H new ATOM 0 HG23 THR A 29 -15.760 1.724 5.531 1.00 0.00 H new ATOM 473 N SER A 30 -13.877 3.570 7.030 1.00 0.00 N ATOM 474 CA SER A 30 -14.038 4.991 6.748 1.00 0.00 C ATOM 475 C SER A 30 -12.691 5.702 6.782 1.00 0.00 C ATOM 476 O SER A 30 -12.585 6.853 6.377 1.00 0.00 O ATOM 477 CB SER A 30 -14.981 5.625 7.768 1.00 0.00 C ATOM 478 OG SER A 30 -15.167 6.998 7.447 1.00 0.00 O ATOM 0 H SER A 30 -14.175 3.286 7.963 1.00 0.00 H new ATOM 0 HA SER A 30 -14.464 5.096 5.750 1.00 0.00 H new ATOM 0 HB2 SER A 30 -15.940 5.106 7.766 1.00 0.00 H new ATOM 0 HB3 SER A 30 -14.568 5.527 8.772 1.00 0.00 H new ATOM 0 HG SER A 30 -14.421 7.308 6.892 1.00 0.00 H new ATOM 484 N GLU A 31 -11.677 5.017 7.296 1.00 0.00 N ATOM 485 CA GLU A 31 -10.332 5.581 7.394 1.00 0.00 C ATOM 486 C GLU A 31 -9.515 5.241 6.156 1.00 0.00 C ATOM 487 O GLU A 31 -8.310 5.478 6.115 1.00 0.00 O ATOM 488 CB GLU A 31 -9.625 5.050 8.637 1.00 0.00 C ATOM 489 CG GLU A 31 -10.321 5.584 9.895 1.00 0.00 C ATOM 490 CD GLU A 31 -11.572 4.762 10.187 1.00 0.00 C ATOM 491 OE1 GLU A 31 -11.902 3.917 9.373 1.00 0.00 O ATOM 492 OE2 GLU A 31 -12.194 5.003 11.206 1.00 0.00 O ATOM 0 H GLU A 31 -11.759 4.065 7.654 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.423 6.665 7.468 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -9.638 3.960 8.637 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.579 5.356 8.631 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -9.640 5.539 10.745 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -10.588 6.632 9.756 1.00 0.00 H new ATOM 499 N VAL A 32 -10.179 4.687 5.151 1.00 0.00 N ATOM 500 CA VAL A 32 -9.506 4.326 3.912 1.00 0.00 C ATOM 501 C VAL A 32 -8.924 5.562 3.232 1.00 0.00 C ATOM 502 O VAL A 32 -7.817 5.525 2.688 1.00 0.00 O ATOM 503 CB VAL A 32 -10.484 3.609 2.960 1.00 0.00 C ATOM 504 CG1 VAL A 32 -9.877 3.525 1.560 1.00 0.00 C ATOM 505 CG2 VAL A 32 -10.769 2.207 3.490 1.00 0.00 C ATOM 0 H VAL A 32 -11.177 4.479 5.169 1.00 0.00 H new ATOM 0 HA VAL A 32 -8.688 3.648 4.154 1.00 0.00 H new ATOM 0 HB VAL A 32 -11.417 4.171 2.906 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -10.573 3.017 0.892 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -9.683 4.531 1.186 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -8.942 2.967 1.602 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -11.460 1.698 2.819 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -9.838 1.643 3.548 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -11.213 2.277 4.483 1.00 0.00 H new ATOM 515 N PRO A 33 -9.655 6.641 3.226 1.00 0.00 N ATOM 516 CA PRO A 33 -9.214 7.912 2.587 1.00 0.00 C ATOM 517 C PRO A 33 -7.937 8.458 3.229 1.00 0.00 C ATOM 518 O PRO A 33 -7.037 8.934 2.539 1.00 0.00 O ATOM 519 CB PRO A 33 -10.403 8.870 2.811 1.00 0.00 C ATOM 520 CG PRO A 33 -11.566 7.988 3.116 1.00 0.00 C ATOM 521 CD PRO A 33 -10.987 6.790 3.830 1.00 0.00 C ATOM 0 HA PRO A 33 -8.968 7.780 1.533 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -10.205 9.558 3.633 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -10.591 9.477 1.926 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -12.296 8.503 3.741 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.082 7.689 2.204 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -10.924 6.956 4.905 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -11.598 5.900 3.680 1.00 0.00 H new ATOM 529 N ILE A 34 -7.885 8.404 4.557 1.00 0.00 N ATOM 530 CA ILE A 34 -6.728 8.905 5.286 1.00 0.00 C ATOM 531 C ILE A 34 -5.497 8.064 4.965 1.00 0.00 C ATOM 532 O ILE A 34 -4.406 8.595 4.761 1.00 0.00 O ATOM 533 CB ILE A 34 -7.002 8.870 6.792 1.00 0.00 C ATOM 534 CG1 ILE A 34 -8.111 9.870 7.130 1.00 0.00 C ATOM 535 CG2 ILE A 34 -5.728 9.255 7.550 1.00 0.00 C ATOM 536 CD1 ILE A 34 -8.587 9.638 8.565 1.00 0.00 C ATOM 0 H ILE A 34 -8.625 8.021 5.145 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.542 9.935 4.980 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.312 7.866 7.082 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -7.742 10.890 7.018 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -8.944 9.754 6.436 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.921 9.231 8.622 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.933 8.549 7.308 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.421 10.260 7.259 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -9.377 10.350 8.806 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -8.972 8.623 8.661 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -7.752 9.776 9.252 1.00 0.00 H new ATOM 548 N ILE A 35 -5.681 6.748 4.936 1.00 0.00 N ATOM 549 CA ILE A 35 -4.570 5.844 4.656 1.00 0.00 C ATOM 550 C ILE A 35 -3.999 6.123 3.271 1.00 0.00 C ATOM 551 O ILE A 35 -2.788 6.187 3.097 1.00 0.00 O ATOM 552 CB ILE A 35 -5.058 4.392 4.724 1.00 0.00 C ATOM 553 CG1 ILE A 35 -5.443 4.049 6.164 1.00 0.00 C ATOM 554 CG2 ILE A 35 -3.938 3.454 4.261 1.00 0.00 C ATOM 555 CD1 ILE A 35 -6.174 2.704 6.191 1.00 0.00 C ATOM 0 H ILE A 35 -6.576 6.288 5.101 1.00 0.00 H new ATOM 0 HA ILE A 35 -3.790 6.004 5.400 1.00 0.00 H new ATOM 0 HB ILE A 35 -5.926 4.272 4.076 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -4.551 4.003 6.789 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.081 4.830 6.577 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -4.285 2.422 4.309 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.661 3.696 3.235 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -3.070 3.576 4.909 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.448 2.460 7.217 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.074 2.767 5.580 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -5.520 1.927 5.795 1.00 0.00 H new ATOM 567 N GLU A 36 -4.881 6.292 2.293 1.00 0.00 N ATOM 568 CA GLU A 36 -4.447 6.563 0.927 1.00 0.00 C ATOM 569 C GLU A 36 -3.763 7.925 0.845 1.00 0.00 C ATOM 570 O GLU A 36 -2.840 8.121 0.054 1.00 0.00 O ATOM 571 CB GLU A 36 -5.650 6.534 -0.016 1.00 0.00 C ATOM 572 CG GLU A 36 -6.204 5.109 -0.091 1.00 0.00 C ATOM 573 CD GLU A 36 -7.495 5.095 -0.904 1.00 0.00 C ATOM 574 OE1 GLU A 36 -7.857 6.137 -1.424 1.00 0.00 O ATOM 575 OE2 GLU A 36 -8.103 4.041 -0.992 1.00 0.00 O ATOM 0 H GLU A 36 -5.892 6.247 2.418 1.00 0.00 H new ATOM 0 HA GLU A 36 -3.735 5.793 0.629 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -6.421 7.217 0.340 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -5.356 6.874 -1.009 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -5.469 4.447 -0.549 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.392 4.730 0.913 1.00 0.00 H new ATOM 582 N ASN A 37 -4.225 8.863 1.663 1.00 0.00 N ATOM 583 CA ASN A 37 -3.653 10.203 1.676 1.00 0.00 C ATOM 584 C ASN A 37 -2.199 10.154 2.130 1.00 0.00 C ATOM 585 O ASN A 37 -1.359 10.906 1.635 1.00 0.00 O ATOM 586 CB ASN A 37 -4.458 11.106 2.611 1.00 0.00 C ATOM 587 CG ASN A 37 -5.855 11.337 2.042 1.00 0.00 C ATOM 588 OD1 ASN A 37 -6.799 11.584 2.793 1.00 0.00 O ATOM 589 ND2 ASN A 37 -6.045 11.269 0.752 1.00 0.00 N ATOM 0 H ASN A 37 -4.990 8.721 2.323 1.00 0.00 H new ATOM 0 HA ASN A 37 -3.692 10.609 0.665 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -4.530 10.649 3.598 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -3.946 12.060 2.738 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.976 11.421 0.365 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -5.262 11.064 0.131 1.00 0.00 H new ATOM 596 N ILE A 38 -1.912 9.280 3.086 1.00 0.00 N ATOM 597 CA ILE A 38 -0.555 9.157 3.608 1.00 0.00 C ATOM 598 C ILE A 38 0.406 8.717 2.515 1.00 0.00 C ATOM 599 O ILE A 38 1.493 9.276 2.370 1.00 0.00 O ATOM 600 CB ILE A 38 -0.531 8.135 4.750 1.00 0.00 C ATOM 601 CG1 ILE A 38 -1.337 8.677 5.946 1.00 0.00 C ATOM 602 CG2 ILE A 38 0.921 7.880 5.183 1.00 0.00 C ATOM 603 CD1 ILE A 38 -0.455 9.597 6.800 1.00 0.00 C ATOM 0 H ILE A 38 -2.592 8.651 3.513 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.239 10.132 3.979 1.00 0.00 H new ATOM 0 HB ILE A 38 -0.976 7.201 4.407 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -2.209 9.225 5.589 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.706 7.849 6.551 1.00 0.00 H new ATOM 0 HG21 ILE A 38 0.936 7.153 5.995 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.490 7.492 4.338 1.00 0.00 H new ATOM 0 HG23 ILE A 38 1.368 8.814 5.523 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -1.033 9.975 7.643 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.403 9.037 7.171 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.108 10.434 6.194 1.00 0.00 H new ATOM 615 N LEU A 39 -0.005 7.723 1.741 1.00 0.00 N ATOM 616 CA LEU A 39 0.827 7.227 0.652 1.00 0.00 C ATOM 617 C LEU A 39 1.034 8.313 -0.400 1.00 0.00 C ATOM 618 O LEU A 39 2.120 8.436 -0.966 1.00 0.00 O ATOM 619 CB LEU A 39 0.170 5.992 0.011 1.00 0.00 C ATOM 620 CG LEU A 39 0.576 4.735 0.784 1.00 0.00 C ATOM 621 CD1 LEU A 39 0.187 4.886 2.254 1.00 0.00 C ATOM 622 CD2 LEU A 39 -0.137 3.524 0.188 1.00 0.00 C ATOM 0 H LEU A 39 -0.901 7.247 1.844 1.00 0.00 H new ATOM 0 HA LEU A 39 1.799 6.946 1.057 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -0.915 6.100 0.017 1.00 0.00 H new ATOM 0 HB3 LEU A 39 0.476 5.905 -1.032 1.00 0.00 H new ATOM 0 HG LEU A 39 1.655 4.596 0.711 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.478 3.989 2.801 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.697 5.751 2.678 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.891 5.026 2.333 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.150 2.627 0.736 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.215 3.664 0.261 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.145 3.415 -0.859 1.00 0.00 H new ATOM 634 N LYS A 40 -0.015 9.080 -0.664 1.00 0.00 N ATOM 635 CA LYS A 40 0.059 10.140 -1.662 1.00 0.00 C ATOM 636 C LYS A 40 1.168 11.122 -1.306 1.00 0.00 C ATOM 637 O LYS A 40 1.878 11.616 -2.182 1.00 0.00 O ATOM 638 CB LYS A 40 -1.277 10.878 -1.739 1.00 0.00 C ATOM 639 CG LYS A 40 -1.228 11.903 -2.872 1.00 0.00 C ATOM 640 CD LYS A 40 -2.589 12.594 -2.994 1.00 0.00 C ATOM 641 CE LYS A 40 -2.543 13.612 -4.135 1.00 0.00 C ATOM 642 NZ LYS A 40 -3.871 14.281 -4.256 1.00 0.00 N ATOM 0 H LYS A 40 -0.921 8.990 -0.205 1.00 0.00 H new ATOM 0 HA LYS A 40 0.279 9.693 -2.631 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.087 10.169 -1.910 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -1.485 11.376 -0.792 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.450 12.641 -2.676 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.972 11.412 -3.811 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.368 11.856 -3.182 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -2.841 13.092 -2.058 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.766 14.353 -3.945 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -2.287 13.115 -5.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -3.841 14.974 -5.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.602 13.568 -4.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.097 14.768 -3.365 1.00 0.00 H new ATOM 656 N SER A 41 1.320 11.395 -0.015 1.00 0.00 N ATOM 657 CA SER A 41 2.355 12.312 0.448 1.00 0.00 C ATOM 658 C SER A 41 3.739 11.778 0.088 1.00 0.00 C ATOM 659 O SER A 41 4.630 12.538 -0.291 1.00 0.00 O ATOM 660 CB SER A 41 2.252 12.496 1.962 1.00 0.00 C ATOM 661 OG SER A 41 3.418 13.158 2.433 1.00 0.00 O ATOM 0 H SER A 41 0.743 10.997 0.726 1.00 0.00 H new ATOM 0 HA SER A 41 2.210 13.275 -0.042 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.364 13.077 2.210 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.146 11.528 2.452 1.00 0.00 H new ATOM 0 HG SER A 41 3.356 13.280 3.403 1.00 0.00 H new ATOM 667 N LEU A 42 3.914 10.468 0.222 1.00 0.00 N ATOM 668 CA LEU A 42 5.196 9.842 -0.084 1.00 0.00 C ATOM 669 C LEU A 42 5.465 9.886 -1.579 1.00 0.00 C ATOM 670 O LEU A 42 4.547 9.777 -2.389 1.00 0.00 O ATOM 671 CB LEU A 42 5.195 8.388 0.390 1.00 0.00 C ATOM 672 CG LEU A 42 4.867 8.338 1.886 1.00 0.00 C ATOM 673 CD1 LEU A 42 4.792 6.881 2.344 1.00 0.00 C ATOM 674 CD2 LEU A 42 5.959 9.072 2.680 1.00 0.00 C ATOM 0 H LEU A 42 3.190 9.822 0.538 1.00 0.00 H new ATOM 0 HA LEU A 42 5.981 10.393 0.435 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.461 7.811 -0.173 1.00 0.00 H new ATOM 0 HB3 LEU A 42 6.168 7.933 0.205 1.00 0.00 H new ATOM 0 HG LEU A 42 3.907 8.823 2.062 1.00 0.00 H new ATOM 0 HD11 LEU A 42 4.559 6.846 3.408 1.00 0.00 H new ATOM 0 HD12 LEU A 42 4.013 6.363 1.784 1.00 0.00 H new ATOM 0 HD13 LEU A 42 5.751 6.394 2.166 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.723 9.035 3.743 1.00 0.00 H new ATOM 0 HD22 LEU A 42 6.921 8.591 2.505 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.008 10.111 2.356 1.00 0.00 H new ATOM 686 N ASP A 43 6.736 10.051 -1.943 1.00 0.00 N ATOM 687 CA ASP A 43 7.122 10.111 -3.353 1.00 0.00 C ATOM 688 C ASP A 43 7.786 8.810 -3.779 1.00 0.00 C ATOM 689 O ASP A 43 8.884 8.484 -3.329 1.00 0.00 O ATOM 690 CB ASP A 43 8.083 11.277 -3.582 1.00 0.00 C ATOM 691 CG ASP A 43 9.305 11.132 -2.684 1.00 0.00 C ATOM 692 OD1 ASP A 43 9.284 10.266 -1.823 1.00 0.00 O ATOM 693 OD2 ASP A 43 10.241 11.891 -2.864 1.00 0.00 O ATOM 0 H ASP A 43 7.511 10.145 -1.287 1.00 0.00 H new ATOM 0 HA ASP A 43 6.223 10.260 -3.952 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.391 11.305 -4.627 1.00 0.00 H new ATOM 0 HB3 ASP A 43 7.579 12.221 -3.373 1.00 0.00 H new ATOM 698 N GLY A 44 7.116 8.064 -4.653 1.00 0.00 N ATOM 699 CA GLY A 44 7.654 6.793 -5.138 1.00 0.00 C ATOM 700 C GLY A 44 6.548 5.755 -5.278 1.00 0.00 C ATOM 701 O GLY A 44 6.696 4.771 -6.003 1.00 0.00 O ATOM 0 H GLY A 44 6.205 8.314 -5.039 1.00 0.00 H new ATOM 0 HA2 GLY A 44 8.142 6.943 -6.101 1.00 0.00 H new ATOM 0 HA3 GLY A 44 8.416 6.429 -4.449 1.00 0.00 H new ATOM 705 N VAL A 45 5.440 5.977 -4.577 1.00 0.00 N ATOM 706 CA VAL A 45 4.318 5.050 -4.631 1.00 0.00 C ATOM 707 C VAL A 45 3.608 5.148 -5.974 1.00 0.00 C ATOM 708 O VAL A 45 3.293 6.240 -6.444 1.00 0.00 O ATOM 709 CB VAL A 45 3.328 5.361 -3.507 1.00 0.00 C ATOM 710 CG1 VAL A 45 4.069 5.397 -2.170 1.00 0.00 C ATOM 711 CG2 VAL A 45 2.676 6.721 -3.764 1.00 0.00 C ATOM 0 H VAL A 45 5.297 6.784 -3.970 1.00 0.00 H new ATOM 0 HA VAL A 45 4.702 4.038 -4.507 1.00 0.00 H new ATOM 0 HB VAL A 45 2.559 4.589 -3.476 1.00 0.00 H new ATOM 0 HG11 VAL A 45 3.364 5.619 -1.369 1.00 0.00 H new ATOM 0 HG12 VAL A 45 4.535 4.429 -1.986 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.838 6.169 -2.201 1.00 0.00 H new ATOM 0 HG21 VAL A 45 1.970 6.943 -2.963 1.00 0.00 H new ATOM 0 HG22 VAL A 45 3.445 7.493 -3.795 1.00 0.00 H new ATOM 0 HG23 VAL A 45 2.148 6.697 -4.717 1.00 0.00 H new ATOM 721 N LYS A 46 3.354 3.998 -6.591 1.00 0.00 N ATOM 722 CA LYS A 46 2.670 3.962 -7.882 1.00 0.00 C ATOM 723 C LYS A 46 1.195 3.648 -7.704 1.00 0.00 C ATOM 724 O LYS A 46 0.335 4.323 -8.272 1.00 0.00 O ATOM 725 CB LYS A 46 3.318 2.907 -8.781 1.00 0.00 C ATOM 726 CG LYS A 46 4.732 3.349 -9.167 1.00 0.00 C ATOM 727 CD LYS A 46 4.665 4.506 -10.174 1.00 0.00 C ATOM 728 CE LYS A 46 6.007 4.649 -10.879 1.00 0.00 C ATOM 729 NZ LYS A 46 5.937 5.784 -11.842 1.00 0.00 N ATOM 0 H LYS A 46 3.609 3.082 -6.221 1.00 0.00 H new ATOM 0 HA LYS A 46 2.760 4.944 -8.347 1.00 0.00 H new ATOM 0 HB2 LYS A 46 3.356 1.949 -8.263 1.00 0.00 H new ATOM 0 HB3 LYS A 46 2.716 2.761 -9.678 1.00 0.00 H new ATOM 0 HG2 LYS A 46 5.279 3.661 -8.278 1.00 0.00 H new ATOM 0 HG3 LYS A 46 5.278 2.511 -9.600 1.00 0.00 H new ATOM 0 HD2 LYS A 46 3.877 4.321 -10.904 1.00 0.00 H new ATOM 0 HD3 LYS A 46 4.412 5.434 -9.661 1.00 0.00 H new ATOM 0 HE2 LYS A 46 6.798 4.824 -10.149 1.00 0.00 H new ATOM 0 HE3 LYS A 46 6.256 3.726 -11.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 6.852 5.885 -12.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 5.193 5.598 -12.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 5.718 6.662 -11.329 1.00 0.00 H new ATOM 743 N GLU A 47 0.905 2.620 -6.913 1.00 0.00 N ATOM 744 CA GLU A 47 -0.476 2.222 -6.665 1.00 0.00 C ATOM 745 C GLU A 47 -0.594 1.502 -5.326 1.00 0.00 C ATOM 746 O GLU A 47 0.392 1.000 -4.791 1.00 0.00 O ATOM 747 CB GLU A 47 -0.964 1.305 -7.787 1.00 0.00 C ATOM 748 CG GLU A 47 0.077 0.213 -8.042 1.00 0.00 C ATOM 749 CD GLU A 47 -0.405 -0.718 -9.150 1.00 0.00 C ATOM 750 OE1 GLU A 47 -1.584 -1.030 -9.163 1.00 0.00 O ATOM 751 OE2 GLU A 47 0.413 -1.100 -9.972 1.00 0.00 O ATOM 0 H GLU A 47 1.603 2.050 -6.435 1.00 0.00 H new ATOM 0 HA GLU A 47 -1.094 3.119 -6.636 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.919 0.856 -7.515 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.131 1.882 -8.696 1.00 0.00 H new ATOM 0 HG2 GLU A 47 1.028 0.664 -8.323 1.00 0.00 H new ATOM 0 HG3 GLU A 47 0.251 -0.355 -7.128 1.00 0.00 H new ATOM 758 N TYR A 48 -1.808 1.461 -4.792 1.00 0.00 N ATOM 759 CA TYR A 48 -2.052 0.804 -3.514 1.00 0.00 C ATOM 760 C TYR A 48 -3.533 0.513 -3.329 1.00 0.00 C ATOM 761 O TYR A 48 -4.381 1.113 -3.989 1.00 0.00 O ATOM 762 CB TYR A 48 -1.547 1.687 -2.366 1.00 0.00 C ATOM 763 CG TYR A 48 -1.934 3.123 -2.635 1.00 0.00 C ATOM 764 CD1 TYR A 48 -3.263 3.529 -2.493 1.00 0.00 C ATOM 765 CD2 TYR A 48 -0.956 4.046 -3.030 1.00 0.00 C ATOM 766 CE1 TYR A 48 -3.618 4.861 -2.747 1.00 0.00 C ATOM 767 CE2 TYR A 48 -1.310 5.376 -3.282 1.00 0.00 C ATOM 768 CZ TYR A 48 -2.641 5.784 -3.139 1.00 0.00 C ATOM 769 OH TYR A 48 -2.991 7.095 -3.386 1.00 0.00 O ATOM 0 H TYR A 48 -2.636 1.873 -5.222 1.00 0.00 H new ATOM 0 HA TYR A 48 -1.511 -0.142 -3.506 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -1.974 1.354 -1.420 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -0.464 1.601 -2.274 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -4.016 2.818 -2.188 1.00 0.00 H new ATOM 0 HD2 TYR A 48 0.071 3.731 -3.140 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -4.646 5.175 -2.640 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -0.557 6.087 -3.587 1.00 0.00 H new ATOM 0 HH TYR A 48 -2.194 7.603 -3.647 1.00 0.00 H new ATOM 779 N SER A 49 -3.844 -0.404 -2.417 1.00 0.00 N ATOM 780 CA SER A 49 -5.234 -0.759 -2.146 1.00 0.00 C ATOM 781 C SER A 49 -5.409 -1.146 -0.683 1.00 0.00 C ATOM 782 O SER A 49 -4.617 -1.913 -0.134 1.00 0.00 O ATOM 783 CB SER A 49 -5.657 -1.922 -3.042 1.00 0.00 C ATOM 784 OG SER A 49 -7.074 -1.940 -3.148 1.00 0.00 O ATOM 0 H SER A 49 -3.159 -0.911 -1.857 1.00 0.00 H new ATOM 0 HA SER A 49 -5.862 0.106 -2.357 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.208 -1.818 -4.030 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.300 -2.865 -2.627 1.00 0.00 H new ATOM 0 HG SER A 49 -7.350 -2.684 -3.724 1.00 0.00 H new ATOM 790 N VAL A 50 -6.457 -0.620 -0.055 1.00 0.00 N ATOM 791 CA VAL A 50 -6.731 -0.926 1.348 1.00 0.00 C ATOM 792 C VAL A 50 -7.818 -1.984 1.455 1.00 0.00 C ATOM 793 O VAL A 50 -8.957 -1.759 1.045 1.00 0.00 O ATOM 794 CB VAL A 50 -7.177 0.339 2.080 1.00 0.00 C ATOM 795 CG1 VAL A 50 -7.178 0.082 3.586 1.00 0.00 C ATOM 796 CG2 VAL A 50 -6.208 1.478 1.756 1.00 0.00 C ATOM 0 H VAL A 50 -7.126 0.015 -0.490 1.00 0.00 H new ATOM 0 HA VAL A 50 -5.818 -1.307 1.805 1.00 0.00 H new ATOM 0 HB VAL A 50 -8.182 0.613 1.759 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -7.496 0.984 4.109 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -7.865 -0.732 3.816 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -6.173 -0.190 3.909 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -6.523 2.383 2.276 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -5.204 1.204 2.079 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -6.206 1.660 0.681 1.00 0.00 H new ATOM 806 N ILE A 51 -7.463 -3.145 2.005 1.00 0.00 N ATOM 807 CA ILE A 51 -8.422 -4.237 2.159 1.00 0.00 C ATOM 808 C ILE A 51 -8.659 -4.518 3.640 1.00 0.00 C ATOM 809 O ILE A 51 -7.867 -5.195 4.290 1.00 0.00 O ATOM 810 CB ILE A 51 -7.883 -5.497 1.476 1.00 0.00 C ATOM 811 CG1 ILE A 51 -7.499 -5.166 0.031 1.00 0.00 C ATOM 812 CG2 ILE A 51 -8.967 -6.577 1.474 1.00 0.00 C ATOM 813 CD1 ILE A 51 -6.800 -6.372 -0.600 1.00 0.00 C ATOM 0 H ILE A 51 -6.525 -3.352 2.349 1.00 0.00 H new ATOM 0 HA ILE A 51 -9.366 -3.950 1.695 1.00 0.00 H new ATOM 0 HB ILE A 51 -7.007 -5.857 2.016 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -8.389 -4.907 -0.543 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -6.841 -4.298 0.008 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -8.585 -7.475 0.988 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -9.249 -6.812 2.500 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -9.841 -6.215 0.932 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -6.526 -6.137 -1.629 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -5.901 -6.610 -0.031 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -7.474 -7.229 -0.591 1.00 0.00 H new ATOM 825 N VAL A 52 -9.764 -4.007 4.159 1.00 0.00 N ATOM 826 CA VAL A 52 -10.115 -4.225 5.555 1.00 0.00 C ATOM 827 C VAL A 52 -10.631 -5.645 5.778 1.00 0.00 C ATOM 828 O VAL A 52 -10.335 -6.272 6.797 1.00 0.00 O ATOM 829 CB VAL A 52 -11.193 -3.207 5.994 1.00 0.00 C ATOM 830 CG1 VAL A 52 -10.970 -2.817 7.451 1.00 0.00 C ATOM 831 CG2 VAL A 52 -11.102 -1.962 5.103 1.00 0.00 C ATOM 0 H VAL A 52 -10.432 -3.440 3.637 1.00 0.00 H new ATOM 0 HA VAL A 52 -9.215 -4.087 6.155 1.00 0.00 H new ATOM 0 HB VAL A 52 -12.182 -3.655 5.895 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -11.732 -2.100 7.756 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -11.035 -3.705 8.079 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -9.983 -2.367 7.560 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -11.860 -1.240 5.408 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -10.113 -1.514 5.203 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -11.268 -2.245 4.064 1.00 0.00 H new ATOM 841 N PRO A 53 -11.409 -6.148 4.855 1.00 0.00 N ATOM 842 CA PRO A 53 -12.000 -7.511 4.955 1.00 0.00 C ATOM 843 C PRO A 53 -10.932 -8.577 5.164 1.00 0.00 C ATOM 844 O PRO A 53 -11.172 -9.584 5.828 1.00 0.00 O ATOM 845 CB PRO A 53 -12.717 -7.701 3.607 1.00 0.00 C ATOM 846 CG PRO A 53 -12.975 -6.318 3.102 1.00 0.00 C ATOM 847 CD PRO A 53 -11.821 -5.470 3.611 1.00 0.00 C ATOM 0 HA PRO A 53 -12.670 -7.609 5.809 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -12.100 -8.266 2.909 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -13.647 -8.255 3.731 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -13.022 -6.302 2.013 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -13.930 -5.940 3.468 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -11.006 -5.429 2.889 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -12.132 -4.442 3.799 1.00 0.00 H new ATOM 855 N SER A 54 -9.758 -8.355 4.582 1.00 0.00 N ATOM 856 CA SER A 54 -8.653 -9.307 4.702 1.00 0.00 C ATOM 857 C SER A 54 -7.559 -8.740 5.596 1.00 0.00 C ATOM 858 O SER A 54 -6.529 -9.378 5.812 1.00 0.00 O ATOM 859 CB SER A 54 -8.078 -9.618 3.320 1.00 0.00 C ATOM 860 OG SER A 54 -7.211 -10.740 3.420 1.00 0.00 O ATOM 0 H SER A 54 -9.545 -7.528 4.024 1.00 0.00 H new ATOM 0 HA SER A 54 -9.034 -10.225 5.149 1.00 0.00 H new ATOM 0 HB2 SER A 54 -8.883 -9.826 2.616 1.00 0.00 H new ATOM 0 HB3 SER A 54 -7.534 -8.755 2.936 1.00 0.00 H new ATOM 0 HG SER A 54 -6.697 -10.683 4.253 1.00 0.00 H new ATOM 866 N ARG A 55 -7.787 -7.536 6.117 1.00 0.00 N ATOM 867 CA ARG A 55 -6.811 -6.895 6.988 1.00 0.00 C ATOM 868 C ARG A 55 -5.427 -6.932 6.359 1.00 0.00 C ATOM 869 O ARG A 55 -4.428 -7.145 7.046 1.00 0.00 O ATOM 870 CB ARG A 55 -6.770 -7.601 8.344 1.00 0.00 C ATOM 871 CG ARG A 55 -8.123 -7.445 9.039 1.00 0.00 C ATOM 872 CD ARG A 55 -8.111 -8.216 10.361 1.00 0.00 C ATOM 873 NE ARG A 55 -7.138 -7.630 11.275 1.00 0.00 N ATOM 874 CZ ARG A 55 -6.888 -8.183 12.458 1.00 0.00 C ATOM 875 NH1 ARG A 55 -7.522 -9.266 12.819 1.00 0.00 N ATOM 876 NH2 ARG A 55 -6.011 -7.642 13.259 1.00 0.00 N ATOM 0 H ARG A 55 -8.633 -6.990 5.952 1.00 0.00 H new ATOM 0 HA ARG A 55 -7.110 -5.856 7.128 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -6.538 -8.657 8.209 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -5.980 -7.177 8.963 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -8.330 -6.391 9.223 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -8.919 -7.819 8.395 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -9.103 -8.195 10.812 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -7.866 -9.262 10.178 1.00 0.00 H new ATOM 0 HE ARG A 55 -6.641 -6.782 11.002 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -8.209 -9.687 12.194 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -7.330 -9.691 13.726 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -5.517 -6.795 12.977 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -5.819 -8.066 14.167 1.00 0.00 H new ATOM 890 N THR A 56 -5.371 -6.726 5.046 1.00 0.00 N ATOM 891 CA THR A 56 -4.095 -6.740 4.324 1.00 0.00 C ATOM 892 C THR A 56 -3.917 -5.451 3.540 1.00 0.00 C ATOM 893 O THR A 56 -4.866 -4.937 2.947 1.00 0.00 O ATOM 894 CB THR A 56 -4.052 -7.930 3.367 1.00 0.00 C ATOM 895 OG1 THR A 56 -4.157 -9.135 4.111 1.00 0.00 O ATOM 896 CG2 THR A 56 -2.730 -7.915 2.597 1.00 0.00 C ATOM 0 H THR A 56 -6.187 -6.548 4.460 1.00 0.00 H new ATOM 0 HA THR A 56 -3.286 -6.828 5.049 1.00 0.00 H new ATOM 0 HB THR A 56 -4.881 -7.865 2.663 1.00 0.00 H new ATOM 0 HG1 THR A 56 -5.015 -9.154 4.584 1.00 0.00 H new ATOM 0 HG21 THR A 56 -2.697 -8.763 1.914 1.00 0.00 H new ATOM 0 HG22 THR A 56 -2.650 -6.988 2.029 1.00 0.00 H new ATOM 0 HG23 THR A 56 -1.899 -7.983 3.299 1.00 0.00 H new ATOM 904 N VAL A 57 -2.693 -4.927 3.541 1.00 0.00 N ATOM 905 CA VAL A 57 -2.398 -3.685 2.824 1.00 0.00 C ATOM 906 C VAL A 57 -1.372 -3.949 1.731 1.00 0.00 C ATOM 907 O VAL A 57 -0.336 -4.567 1.972 1.00 0.00 O ATOM 908 CB VAL A 57 -1.856 -2.636 3.796 1.00 0.00 C ATOM 909 CG1 VAL A 57 -1.380 -1.411 3.011 1.00 0.00 C ATOM 910 CG2 VAL A 57 -2.966 -2.223 4.766 1.00 0.00 C ATOM 0 H VAL A 57 -1.895 -5.338 4.025 1.00 0.00 H new ATOM 0 HA VAL A 57 -3.317 -3.312 2.372 1.00 0.00 H new ATOM 0 HB VAL A 57 -1.020 -3.054 4.356 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -0.994 -0.663 3.703 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.592 -1.706 2.319 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -2.215 -0.990 2.451 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -2.583 -1.475 5.460 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -3.801 -1.803 4.206 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.305 -3.096 5.324 1.00 0.00 H new ATOM 920 N ILE A 58 -1.665 -3.470 0.525 1.00 0.00 N ATOM 921 CA ILE A 58 -0.760 -3.652 -0.611 1.00 0.00 C ATOM 922 C ILE A 58 -0.402 -2.310 -1.230 1.00 0.00 C ATOM 923 O ILE A 58 -1.274 -1.492 -1.521 1.00 0.00 O ATOM 924 CB ILE A 58 -1.421 -4.542 -1.663 1.00 0.00 C ATOM 925 CG1 ILE A 58 -0.463 -4.738 -2.839 1.00 0.00 C ATOM 926 CG2 ILE A 58 -2.711 -3.887 -2.157 1.00 0.00 C ATOM 927 CD1 ILE A 58 -1.048 -5.764 -3.810 1.00 0.00 C ATOM 0 H ILE A 58 -2.518 -2.955 0.307 1.00 0.00 H new ATOM 0 HA ILE A 58 0.153 -4.128 -0.253 1.00 0.00 H new ATOM 0 HB ILE A 58 -1.657 -5.510 -1.220 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -0.300 -3.789 -3.351 1.00 0.00 H new ATOM 0 HG13 ILE A 58 0.508 -5.076 -2.478 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -3.179 -4.525 -2.907 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -3.394 -3.751 -1.319 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -2.481 -2.917 -2.598 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -0.365 -5.903 -4.648 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -1.188 -6.714 -3.295 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -2.009 -5.407 -4.181 1.00 0.00 H new ATOM 939 N VAL A 59 0.891 -2.090 -1.432 1.00 0.00 N ATOM 940 CA VAL A 59 1.362 -0.841 -2.028 1.00 0.00 C ATOM 941 C VAL A 59 2.578 -1.094 -2.909 1.00 0.00 C ATOM 942 O VAL A 59 3.511 -1.789 -2.510 1.00 0.00 O ATOM 943 CB VAL A 59 1.719 0.158 -0.926 1.00 0.00 C ATOM 944 CG1 VAL A 59 2.677 -0.498 0.067 1.00 0.00 C ATOM 945 CG2 VAL A 59 2.392 1.390 -1.544 1.00 0.00 C ATOM 0 H VAL A 59 1.629 -2.753 -1.195 1.00 0.00 H new ATOM 0 HA VAL A 59 0.564 -0.428 -2.646 1.00 0.00 H new ATOM 0 HB VAL A 59 0.809 0.463 -0.409 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.931 0.214 0.852 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.199 -1.372 0.510 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.585 -0.805 -0.452 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.645 2.100 -0.756 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.300 1.086 -2.064 1.00 0.00 H new ATOM 0 HG23 VAL A 59 1.709 1.861 -2.251 1.00 0.00 H new ATOM 955 N VAL A 60 2.577 -0.503 -4.102 1.00 0.00 N ATOM 956 CA VAL A 60 3.700 -0.655 -5.026 1.00 0.00 C ATOM 957 C VAL A 60 4.531 0.623 -5.064 1.00 0.00 C ATOM 958 O VAL A 60 3.998 1.719 -5.233 1.00 0.00 O ATOM 959 CB VAL A 60 3.183 -0.971 -6.428 1.00 0.00 C ATOM 960 CG1 VAL A 60 4.368 -1.135 -7.379 1.00 0.00 C ATOM 961 CG2 VAL A 60 2.377 -2.271 -6.388 1.00 0.00 C ATOM 0 H VAL A 60 1.817 0.082 -4.450 1.00 0.00 H new ATOM 0 HA VAL A 60 4.327 -1.476 -4.679 1.00 0.00 H new ATOM 0 HB VAL A 60 2.546 -0.158 -6.777 1.00 0.00 H new ATOM 0 HG11 VAL A 60 4.002 -1.361 -8.381 1.00 0.00 H new ATOM 0 HG12 VAL A 60 4.946 -0.211 -7.403 1.00 0.00 H new ATOM 0 HG13 VAL A 60 5.003 -1.951 -7.032 1.00 0.00 H new ATOM 0 HG21 VAL A 60 2.006 -2.500 -7.387 1.00 0.00 H new ATOM 0 HG22 VAL A 60 3.015 -3.084 -6.043 1.00 0.00 H new ATOM 0 HG23 VAL A 60 1.535 -2.156 -5.706 1.00 0.00 H new ATOM 971 N HIS A 61 5.838 0.475 -4.883 1.00 0.00 N ATOM 972 CA HIS A 61 6.738 1.625 -4.881 1.00 0.00 C ATOM 973 C HIS A 61 8.158 1.201 -5.252 1.00 0.00 C ATOM 974 O HIS A 61 8.525 0.036 -5.102 1.00 0.00 O ATOM 975 CB HIS A 61 6.741 2.272 -3.492 1.00 0.00 C ATOM 976 CG HIS A 61 7.413 1.356 -2.505 1.00 0.00 C ATOM 977 ND1 HIS A 61 8.746 1.500 -2.150 1.00 0.00 N ATOM 978 CD2 HIS A 61 6.951 0.278 -1.793 1.00 0.00 C ATOM 979 CE1 HIS A 61 9.038 0.531 -1.262 1.00 0.00 C ATOM 980 NE2 HIS A 61 7.977 -0.242 -1.009 1.00 0.00 N ATOM 0 H HIS A 61 6.297 -0.424 -4.736 1.00 0.00 H new ATOM 0 HA HIS A 61 6.386 2.343 -5.621 1.00 0.00 H new ATOM 0 HB2 HIS A 61 7.262 3.229 -3.527 1.00 0.00 H new ATOM 0 HB3 HIS A 61 5.719 2.477 -3.174 1.00 0.00 H new ATOM 0 HD2 HIS A 61 5.943 -0.109 -1.835 1.00 0.00 H new ATOM 0 HE1 HIS A 61 10.009 0.395 -0.810 1.00 0.00 H new ATOM 0 HE2 HIS A 61 7.929 -1.041 -0.377 1.00 0.00 H new ATOM 989 N ASP A 62 8.952 2.159 -5.709 1.00 0.00 N ATOM 990 CA ASP A 62 10.338 1.878 -6.072 1.00 0.00 C ATOM 991 C ASP A 62 11.209 1.800 -4.824 1.00 0.00 C ATOM 992 O ASP A 62 11.366 2.781 -4.105 1.00 0.00 O ATOM 993 CB ASP A 62 10.866 2.971 -7.002 1.00 0.00 C ATOM 994 CG ASP A 62 12.297 2.652 -7.419 1.00 0.00 C ATOM 995 OD1 ASP A 62 12.862 1.722 -6.866 1.00 0.00 O ATOM 996 OD2 ASP A 62 12.812 3.349 -8.276 1.00 0.00 O ATOM 0 H ASP A 62 8.666 3.130 -5.837 1.00 0.00 H new ATOM 0 HA ASP A 62 10.374 0.918 -6.587 1.00 0.00 H new ATOM 0 HB2 ASP A 62 10.230 3.049 -7.884 1.00 0.00 H new ATOM 0 HB3 ASP A 62 10.832 3.937 -6.498 1.00 0.00 H new ATOM 1001 N SER A 63 11.771 0.624 -4.572 1.00 0.00 N ATOM 1002 CA SER A 63 12.618 0.428 -3.402 1.00 0.00 C ATOM 1003 C SER A 63 13.790 1.402 -3.423 1.00 0.00 C ATOM 1004 O SER A 63 14.160 1.964 -2.390 1.00 0.00 O ATOM 1005 CB SER A 63 13.146 -1.006 -3.373 1.00 0.00 C ATOM 1006 OG SER A 63 14.226 -1.095 -2.453 1.00 0.00 O ATOM 0 H SER A 63 11.657 -0.203 -5.158 1.00 0.00 H new ATOM 0 HA SER A 63 12.021 0.612 -2.509 1.00 0.00 H new ATOM 0 HB2 SER A 63 12.350 -1.692 -3.083 1.00 0.00 H new ATOM 0 HB3 SER A 63 13.477 -1.303 -4.368 1.00 0.00 H new ATOM 0 HG SER A 63 14.564 -2.015 -2.433 1.00 0.00 H new ATOM 1012 N LEU A 64 14.383 1.588 -4.595 1.00 0.00 N ATOM 1013 CA LEU A 64 15.516 2.488 -4.721 1.00 0.00 C ATOM 1014 C LEU A 64 15.120 3.914 -4.373 1.00 0.00 C ATOM 1015 O LEU A 64 15.808 4.585 -3.600 1.00 0.00 O ATOM 1016 CB LEU A 64 16.045 2.442 -6.163 1.00 0.00 C ATOM 1017 CG LEU A 64 16.888 1.169 -6.368 1.00 0.00 C ATOM 1018 CD1 LEU A 64 16.891 0.791 -7.851 1.00 0.00 C ATOM 1019 CD2 LEU A 64 18.327 1.425 -5.907 1.00 0.00 C ATOM 0 H LEU A 64 14.100 1.132 -5.462 1.00 0.00 H new ATOM 0 HA LEU A 64 16.292 2.166 -4.027 1.00 0.00 H new ATOM 0 HB2 LEU A 64 15.212 2.455 -6.866 1.00 0.00 H new ATOM 0 HB3 LEU A 64 16.649 3.326 -6.367 1.00 0.00 H new ATOM 0 HG LEU A 64 16.459 0.355 -5.784 1.00 0.00 H new ATOM 0 HD11 LEU A 64 17.488 -0.110 -7.996 1.00 0.00 H new ATOM 0 HD12 LEU A 64 15.869 0.606 -8.181 1.00 0.00 H new ATOM 0 HD13 LEU A 64 17.319 1.607 -8.434 1.00 0.00 H new ATOM 0 HD21 LEU A 64 18.922 0.523 -6.053 1.00 0.00 H new ATOM 0 HD22 LEU A 64 18.756 2.241 -6.489 1.00 0.00 H new ATOM 0 HD23 LEU A 64 18.328 1.694 -4.851 1.00 0.00 H new ATOM 1031 N LEU A 65 14.020 4.376 -4.953 1.00 0.00 N ATOM 1032 CA LEU A 65 13.561 5.730 -4.695 1.00 0.00 C ATOM 1033 C LEU A 65 13.099 5.871 -3.245 1.00 0.00 C ATOM 1034 O LEU A 65 13.458 6.820 -2.553 1.00 0.00 O ATOM 1035 CB LEU A 65 12.396 6.069 -5.644 1.00 0.00 C ATOM 1036 CG LEU A 65 12.352 7.580 -5.889 1.00 0.00 C ATOM 1037 CD1 LEU A 65 11.232 7.907 -6.876 1.00 0.00 C ATOM 1038 CD2 LEU A 65 12.100 8.316 -4.563 1.00 0.00 C ATOM 0 H LEU A 65 13.437 3.840 -5.596 1.00 0.00 H new ATOM 0 HA LEU A 65 14.387 6.420 -4.868 1.00 0.00 H new ATOM 0 HB2 LEU A 65 12.519 5.541 -6.590 1.00 0.00 H new ATOM 0 HB3 LEU A 65 11.453 5.733 -5.212 1.00 0.00 H new ATOM 0 HG LEU A 65 13.307 7.903 -6.303 1.00 0.00 H new ATOM 0 HD11 LEU A 65 11.202 8.983 -7.049 1.00 0.00 H new ATOM 0 HD12 LEU A 65 11.416 7.393 -7.819 1.00 0.00 H new ATOM 0 HD13 LEU A 65 10.277 7.579 -6.465 1.00 0.00 H new ATOM 0 HD21 LEU A 65 12.070 9.391 -4.743 1.00 0.00 H new ATOM 0 HD22 LEU A 65 11.148 7.992 -4.142 1.00 0.00 H new ATOM 0 HD23 LEU A 65 12.903 8.088 -3.862 1.00 0.00 H new ATOM 1050 N ILE A 66 12.299 4.915 -2.788 1.00 0.00 N ATOM 1051 CA ILE A 66 11.788 4.942 -1.420 1.00 0.00 C ATOM 1052 C ILE A 66 11.747 3.537 -0.842 1.00 0.00 C ATOM 1053 O ILE A 66 11.324 2.591 -1.507 1.00 0.00 O ATOM 1054 CB ILE A 66 10.382 5.545 -1.396 1.00 0.00 C ATOM 1055 CG1 ILE A 66 9.919 5.694 0.054 1.00 0.00 C ATOM 1056 CG2 ILE A 66 9.414 4.630 -2.148 1.00 0.00 C ATOM 1057 CD1 ILE A 66 8.588 6.447 0.093 1.00 0.00 C ATOM 0 H ILE A 66 11.991 4.115 -3.340 1.00 0.00 H new ATOM 0 HA ILE A 66 12.455 5.556 -0.815 1.00 0.00 H new ATOM 0 HB ILE A 66 10.400 6.523 -1.878 1.00 0.00 H new ATOM 0 HG12 ILE A 66 9.806 4.712 0.513 1.00 0.00 H new ATOM 0 HG13 ILE A 66 10.670 6.232 0.633 1.00 0.00 H new ATOM 0 HG21 ILE A 66 8.414 5.063 -2.128 1.00 0.00 H new ATOM 0 HG22 ILE A 66 9.743 4.523 -3.182 1.00 0.00 H new ATOM 0 HG23 ILE A 66 9.394 3.650 -1.671 1.00 0.00 H new ATOM 0 HD11 ILE A 66 8.260 6.552 1.127 1.00 0.00 H new ATOM 0 HD12 ILE A 66 8.716 7.435 -0.349 1.00 0.00 H new ATOM 0 HD13 ILE A 66 7.839 5.891 -0.471 1.00 0.00 H new ATOM 1069 N SER A 67 12.190 3.404 0.401 1.00 0.00 N ATOM 1070 CA SER A 67 12.202 2.101 1.059 1.00 0.00 C ATOM 1071 C SER A 67 10.870 1.841 1.758 1.00 0.00 C ATOM 1072 O SER A 67 10.123 2.768 2.066 1.00 0.00 O ATOM 1073 CB SER A 67 13.354 2.046 2.087 1.00 0.00 C ATOM 1074 OG SER A 67 13.839 3.361 2.305 1.00 0.00 O ATOM 0 H SER A 67 12.543 4.173 0.971 1.00 0.00 H new ATOM 0 HA SER A 67 12.354 1.330 0.304 1.00 0.00 H new ATOM 0 HB2 SER A 67 13.003 1.614 3.024 1.00 0.00 H new ATOM 0 HB3 SER A 67 14.156 1.405 1.721 1.00 0.00 H new ATOM 0 HG SER A 67 14.570 3.336 2.958 1.00 0.00 H new ATOM 1080 N PRO A 68 10.581 0.597 2.031 1.00 0.00 N ATOM 1081 CA PRO A 68 9.325 0.195 2.729 1.00 0.00 C ATOM 1082 C PRO A 68 9.261 0.736 4.158 1.00 0.00 C ATOM 1083 O PRO A 68 8.179 0.943 4.704 1.00 0.00 O ATOM 1084 CB PRO A 68 9.371 -1.344 2.721 1.00 0.00 C ATOM 1085 CG PRO A 68 10.817 -1.688 2.543 1.00 0.00 C ATOM 1086 CD PRO A 68 11.423 -0.569 1.710 1.00 0.00 C ATOM 0 HA PRO A 68 8.439 0.597 2.237 1.00 0.00 H new ATOM 0 HB2 PRO A 68 8.979 -1.755 3.651 1.00 0.00 H new ATOM 0 HB3 PRO A 68 8.766 -1.753 1.912 1.00 0.00 H new ATOM 0 HG2 PRO A 68 11.319 -1.770 3.507 1.00 0.00 H new ATOM 0 HG3 PRO A 68 10.929 -2.650 2.042 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.467 -0.394 1.972 1.00 0.00 H new ATOM 0 HD3 PRO A 68 11.396 -0.802 0.646 1.00 0.00 H new ATOM 1094 N PHE A 69 10.424 0.952 4.756 1.00 0.00 N ATOM 1095 CA PHE A 69 10.486 1.455 6.123 1.00 0.00 C ATOM 1096 C PHE A 69 9.849 2.836 6.209 1.00 0.00 C ATOM 1097 O PHE A 69 9.198 3.167 7.198 1.00 0.00 O ATOM 1098 CB PHE A 69 11.942 1.529 6.587 1.00 0.00 C ATOM 1099 CG PHE A 69 12.502 0.132 6.723 1.00 0.00 C ATOM 1100 CD1 PHE A 69 12.289 -0.596 7.900 1.00 0.00 C ATOM 1101 CD2 PHE A 69 13.232 -0.435 5.671 1.00 0.00 C ATOM 1102 CE1 PHE A 69 12.807 -1.890 8.026 1.00 0.00 C ATOM 1103 CE2 PHE A 69 13.751 -1.729 5.798 1.00 0.00 C ATOM 1104 CZ PHE A 69 13.539 -2.457 6.974 1.00 0.00 C ATOM 0 H PHE A 69 11.332 0.789 4.321 1.00 0.00 H new ATOM 0 HA PHE A 69 9.936 0.772 6.770 1.00 0.00 H new ATOM 0 HB2 PHE A 69 12.534 2.101 5.872 1.00 0.00 H new ATOM 0 HB3 PHE A 69 12.004 2.051 7.542 1.00 0.00 H new ATOM 0 HD1 PHE A 69 11.725 -0.159 8.711 1.00 0.00 H new ATOM 0 HD2 PHE A 69 13.394 0.126 4.762 1.00 0.00 H new ATOM 0 HE1 PHE A 69 12.643 -2.452 8.934 1.00 0.00 H new ATOM 0 HE2 PHE A 69 14.316 -2.166 4.988 1.00 0.00 H new ATOM 0 HZ PHE A 69 13.939 -3.455 7.071 1.00 0.00 H new ATOM 1114 N GLN A 70 10.046 3.639 5.169 1.00 0.00 N ATOM 1115 CA GLN A 70 9.488 4.985 5.140 1.00 0.00 C ATOM 1116 C GLN A 70 7.962 4.936 5.120 1.00 0.00 C ATOM 1117 O GLN A 70 7.299 5.750 5.762 1.00 0.00 O ATOM 1118 CB GLN A 70 9.995 5.735 3.906 1.00 0.00 C ATOM 1119 CG GLN A 70 9.436 7.157 3.906 1.00 0.00 C ATOM 1120 CD GLN A 70 10.117 7.986 2.825 1.00 0.00 C ATOM 1121 OE1 GLN A 70 11.217 7.652 2.386 1.00 0.00 O ATOM 1122 NE2 GLN A 70 9.528 9.056 2.367 1.00 0.00 N ATOM 0 H GLN A 70 10.584 3.383 4.341 1.00 0.00 H new ATOM 0 HA GLN A 70 9.809 5.509 6.040 1.00 0.00 H new ATOM 0 HB2 GLN A 70 11.085 5.762 3.906 1.00 0.00 H new ATOM 0 HB3 GLN A 70 9.689 5.213 2.999 1.00 0.00 H new ATOM 0 HG2 GLN A 70 8.360 7.133 3.733 1.00 0.00 H new ATOM 0 HG3 GLN A 70 9.592 7.618 4.881 1.00 0.00 H new ATOM 0 HE21 GLN A 70 8.616 9.332 2.732 1.00 0.00 H new ATOM 0 HE22 GLN A 70 9.979 9.617 1.644 1.00 0.00 H new ATOM 1131 N ILE A 71 7.417 3.974 4.383 1.00 0.00 N ATOM 1132 CA ILE A 71 5.969 3.827 4.292 1.00 0.00 C ATOM 1133 C ILE A 71 5.383 3.492 5.660 1.00 0.00 C ATOM 1134 O ILE A 71 4.358 4.046 6.059 1.00 0.00 O ATOM 1135 CB ILE A 71 5.620 2.720 3.294 1.00 0.00 C ATOM 1136 CG1 ILE A 71 6.002 3.169 1.881 1.00 0.00 C ATOM 1137 CG2 ILE A 71 4.116 2.435 3.349 1.00 0.00 C ATOM 1138 CD1 ILE A 71 5.888 1.985 0.918 1.00 0.00 C ATOM 0 H ILE A 71 7.950 3.291 3.845 1.00 0.00 H new ATOM 0 HA ILE A 71 5.543 4.769 3.948 1.00 0.00 H new ATOM 0 HB ILE A 71 6.170 1.815 3.550 1.00 0.00 H new ATOM 0 HG12 ILE A 71 5.348 3.979 1.557 1.00 0.00 H new ATOM 0 HG13 ILE A 71 7.020 3.559 1.875 1.00 0.00 H new ATOM 0 HG21 ILE A 71 3.869 1.647 2.638 1.00 0.00 H new ATOM 0 HG22 ILE A 71 3.843 2.115 4.355 1.00 0.00 H new ATOM 0 HG23 ILE A 71 3.565 3.340 3.094 1.00 0.00 H new ATOM 0 HD11 ILE A 71 6.160 2.306 -0.087 1.00 0.00 H new ATOM 0 HD12 ILE A 71 6.560 1.189 1.239 1.00 0.00 H new ATOM 0 HD13 ILE A 71 4.863 1.615 0.916 1.00 0.00 H new ATOM 1150 N ALA A 72 6.036 2.580 6.374 1.00 0.00 N ATOM 1151 CA ALA A 72 5.567 2.181 7.697 1.00 0.00 C ATOM 1152 C ALA A 72 5.621 3.360 8.660 1.00 0.00 C ATOM 1153 O ALA A 72 4.707 3.569 9.456 1.00 0.00 O ATOM 1154 CB ALA A 72 6.432 1.041 8.233 1.00 0.00 C ATOM 0 H ALA A 72 6.884 2.107 6.062 1.00 0.00 H new ATOM 0 HA ALA A 72 4.534 1.844 7.612 1.00 0.00 H new ATOM 0 HB1 ALA A 72 6.077 0.748 9.221 1.00 0.00 H new ATOM 0 HB2 ALA A 72 6.369 0.188 7.557 1.00 0.00 H new ATOM 0 HB3 ALA A 72 7.468 1.373 8.304 1.00 0.00 H new ATOM 1160 N LYS A 73 6.696 4.140 8.573 1.00 0.00 N ATOM 1161 CA LYS A 73 6.853 5.308 9.434 1.00 0.00 C ATOM 1162 C LYS A 73 5.748 6.324 9.165 1.00 0.00 C ATOM 1163 O LYS A 73 5.218 6.936 10.091 1.00 0.00 O ATOM 1164 CB LYS A 73 8.218 5.957 9.193 1.00 0.00 C ATOM 1165 CG LYS A 73 9.317 5.075 9.790 1.00 0.00 C ATOM 1166 CD LYS A 73 10.683 5.699 9.502 1.00 0.00 C ATOM 1167 CE LYS A 73 11.782 4.823 10.107 1.00 0.00 C ATOM 1168 NZ LYS A 73 13.115 5.416 9.803 1.00 0.00 N ATOM 0 H LYS A 73 7.465 3.986 7.921 1.00 0.00 H new ATOM 0 HA LYS A 73 6.786 4.982 10.472 1.00 0.00 H new ATOM 0 HB2 LYS A 73 8.385 6.091 8.124 1.00 0.00 H new ATOM 0 HB3 LYS A 73 8.246 6.948 9.646 1.00 0.00 H new ATOM 0 HG2 LYS A 73 9.172 4.972 10.865 1.00 0.00 H new ATOM 0 HG3 LYS A 73 9.266 4.073 9.364 1.00 0.00 H new ATOM 0 HD2 LYS A 73 10.831 5.796 8.426 1.00 0.00 H new ATOM 0 HD3 LYS A 73 10.732 6.704 9.922 1.00 0.00 H new ATOM 0 HE2 LYS A 73 11.645 4.743 11.185 1.00 0.00 H new ATOM 0 HE3 LYS A 73 11.721 3.813 9.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 13.862 4.820 10.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 13.244 5.471 8.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 13.171 6.371 10.210 1.00 0.00 H new ATOM 1182 N ALA A 74 5.405 6.498 7.894 1.00 0.00 N ATOM 1183 CA ALA A 74 4.361 7.446 7.518 1.00 0.00 C ATOM 1184 C ALA A 74 3.045 7.089 8.204 1.00 0.00 C ATOM 1185 O ALA A 74 2.351 7.960 8.728 1.00 0.00 O ATOM 1186 CB ALA A 74 4.173 7.434 5.999 1.00 0.00 C ATOM 0 H ALA A 74 5.830 6.000 7.112 1.00 0.00 H new ATOM 0 HA ALA A 74 4.663 8.444 7.837 1.00 0.00 H new ATOM 0 HB1 ALA A 74 3.393 8.143 5.723 1.00 0.00 H new ATOM 0 HB2 ALA A 74 5.108 7.716 5.514 1.00 0.00 H new ATOM 0 HB3 ALA A 74 3.885 6.434 5.676 1.00 0.00 H new ATOM 1192 N LEU A 75 2.715 5.802 8.205 1.00 0.00 N ATOM 1193 CA LEU A 75 1.492 5.337 8.842 1.00 0.00 C ATOM 1194 C LEU A 75 1.564 5.533 10.349 1.00 0.00 C ATOM 1195 O LEU A 75 0.565 5.854 10.996 1.00 0.00 O ATOM 1196 CB LEU A 75 1.267 3.856 8.524 1.00 0.00 C ATOM 1197 CG LEU A 75 0.963 3.695 7.031 1.00 0.00 C ATOM 1198 CD1 LEU A 75 1.010 2.213 6.657 1.00 0.00 C ATOM 1199 CD2 LEU A 75 -0.436 4.261 6.714 1.00 0.00 C ATOM 0 H LEU A 75 3.275 5.067 7.774 1.00 0.00 H new ATOM 0 HA LEU A 75 0.658 5.921 8.453 1.00 0.00 H new ATOM 0 HB2 LEU A 75 2.151 3.277 8.790 1.00 0.00 H new ATOM 0 HB3 LEU A 75 0.440 3.467 9.118 1.00 0.00 H new ATOM 0 HG LEU A 75 1.709 4.242 6.454 1.00 0.00 H new ATOM 0 HD11 LEU A 75 0.794 2.099 5.595 1.00 0.00 H new ATOM 0 HD12 LEU A 75 2.002 1.815 6.870 1.00 0.00 H new ATOM 0 HD13 LEU A 75 0.268 1.667 7.239 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -0.644 4.143 5.651 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -1.186 3.722 7.293 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -0.468 5.319 6.974 1.00 0.00 H new ATOM 1211 N ASN A 76 2.751 5.325 10.908 1.00 0.00 N ATOM 1212 CA ASN A 76 2.944 5.469 12.348 1.00 0.00 C ATOM 1213 C ASN A 76 2.618 6.892 12.789 1.00 0.00 C ATOM 1214 O ASN A 76 2.014 7.100 13.842 1.00 0.00 O ATOM 1215 CB ASN A 76 4.394 5.141 12.717 1.00 0.00 C ATOM 1216 CG ASN A 76 4.653 3.648 12.544 1.00 0.00 C ATOM 1217 OD1 ASN A 76 5.790 3.196 12.676 1.00 0.00 O ATOM 1218 ND2 ASN A 76 3.662 2.854 12.243 1.00 0.00 N ATOM 0 H ASN A 76 3.589 5.058 10.391 1.00 0.00 H new ATOM 0 HA ASN A 76 2.274 4.777 12.857 1.00 0.00 H new ATOM 0 HB2 ASN A 76 5.076 5.712 12.087 1.00 0.00 H new ATOM 0 HB3 ASN A 76 4.591 5.435 13.748 1.00 0.00 H new ATOM 0 HD21 ASN A 76 3.829 1.856 12.116 1.00 0.00 H new ATOM 0 HD22 ASN A 76 2.721 3.232 12.134 1.00 0.00 H new ATOM 1225 N GLU A 77 3.014 7.863 11.976 1.00 0.00 N ATOM 1226 CA GLU A 77 2.753 9.264 12.296 1.00 0.00 C ATOM 1227 C GLU A 77 1.267 9.490 12.552 1.00 0.00 C ATOM 1228 O GLU A 77 0.891 10.246 13.447 1.00 0.00 O ATOM 1229 CB GLU A 77 3.214 10.157 11.141 1.00 0.00 C ATOM 1230 CG GLU A 77 4.741 10.120 11.038 1.00 0.00 C ATOM 1231 CD GLU A 77 5.361 10.812 12.246 1.00 0.00 C ATOM 1232 OE1 GLU A 77 4.667 11.592 12.876 1.00 0.00 O ATOM 1233 OE2 GLU A 77 6.519 10.548 12.526 1.00 0.00 O ATOM 0 H GLU A 77 3.512 7.711 11.099 1.00 0.00 H new ATOM 0 HA GLU A 77 3.308 9.519 13.199 1.00 0.00 H new ATOM 0 HB2 GLU A 77 2.768 9.818 10.206 1.00 0.00 H new ATOM 0 HB3 GLU A 77 2.875 11.180 11.302 1.00 0.00 H new ATOM 0 HG2 GLU A 77 5.085 9.087 10.984 1.00 0.00 H new ATOM 0 HG3 GLU A 77 5.064 10.612 10.121 1.00 0.00 H new ATOM 1240 N ALA A 78 0.428 8.823 11.767 1.00 0.00 N ATOM 1241 CA ALA A 78 -1.017 8.954 11.922 1.00 0.00 C ATOM 1242 C ALA A 78 -1.515 8.081 13.070 1.00 0.00 C ATOM 1243 O ALA A 78 -2.716 7.990 13.319 1.00 0.00 O ATOM 1244 CB ALA A 78 -1.720 8.547 10.628 1.00 0.00 C ATOM 0 H ALA A 78 0.720 8.190 11.022 1.00 0.00 H new ATOM 0 HA ALA A 78 -1.246 9.996 12.147 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -2.798 8.648 10.752 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -1.387 9.192 9.815 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -1.477 7.511 10.392 1.00 0.00 H new ATOM 1308 N ALA A 82 1.506 0.356 12.231 1.00 0.00 N ATOM 1309 CA ALA A 82 1.744 -0.488 11.060 1.00 0.00 C ATOM 1310 C ALA A 82 3.155 -1.063 11.096 1.00 0.00 C ATOM 1311 O ALA A 82 4.077 -0.441 11.623 1.00 0.00 O ATOM 1312 CB ALA A 82 1.558 0.333 9.781 1.00 0.00 C ATOM 0 HA ALA A 82 1.028 -1.309 11.073 1.00 0.00 H new ATOM 0 HB1 ALA A 82 1.737 -0.301 8.913 1.00 0.00 H new ATOM 0 HB2 ALA A 82 0.541 0.722 9.743 1.00 0.00 H new ATOM 0 HB3 ALA A 82 2.264 1.163 9.776 1.00 0.00 H new ATOM 1318 N ASN A 83 3.315 -2.254 10.528 1.00 0.00 N ATOM 1319 CA ASN A 83 4.623 -2.906 10.493 1.00 0.00 C ATOM 1320 C ASN A 83 4.750 -3.786 9.255 1.00 0.00 C ATOM 1321 O ASN A 83 3.808 -4.472 8.870 1.00 0.00 O ATOM 1322 CB ASN A 83 4.812 -3.757 11.749 1.00 0.00 C ATOM 1323 CG ASN A 83 3.811 -4.907 11.757 1.00 0.00 C ATOM 1324 OD1 ASN A 83 3.931 -5.842 10.964 1.00 0.00 O ATOM 1325 ND2 ASN A 83 2.822 -4.894 12.607 1.00 0.00 N ATOM 0 H ASN A 83 2.563 -2.785 10.089 1.00 0.00 H new ATOM 0 HA ASN A 83 5.393 -2.136 10.456 1.00 0.00 H new ATOM 0 HB2 ASN A 83 5.829 -4.149 11.783 1.00 0.00 H new ATOM 0 HB3 ASN A 83 4.678 -3.141 12.639 1.00 0.00 H new ATOM 0 HD21 ASN A 83 2.147 -5.659 12.616 1.00 0.00 H new ATOM 0 HD22 ASN A 83 2.724 -4.119 13.263 1.00 0.00 H new ATOM 1332 N VAL A 84 5.926 -3.761 8.638 1.00 0.00 N ATOM 1333 CA VAL A 84 6.167 -4.562 7.443 1.00 0.00 C ATOM 1334 C VAL A 84 5.925 -6.038 7.730 1.00 0.00 C ATOM 1335 O VAL A 84 6.283 -6.541 8.795 1.00 0.00 O ATOM 1336 CB VAL A 84 7.607 -4.365 6.963 1.00 0.00 C ATOM 1337 CG1 VAL A 84 7.877 -5.279 5.765 1.00 0.00 C ATOM 1338 CG2 VAL A 84 7.810 -2.906 6.546 1.00 0.00 C ATOM 0 H VAL A 84 6.722 -3.200 8.942 1.00 0.00 H new ATOM 0 HA VAL A 84 5.476 -4.236 6.666 1.00 0.00 H new ATOM 0 HB VAL A 84 8.296 -4.613 7.771 1.00 0.00 H new ATOM 0 HG11 VAL A 84 8.903 -5.138 5.424 1.00 0.00 H new ATOM 0 HG12 VAL A 84 7.732 -6.318 6.060 1.00 0.00 H new ATOM 0 HG13 VAL A 84 7.189 -5.032 4.957 1.00 0.00 H new ATOM 0 HG21 VAL A 84 8.835 -2.765 6.204 1.00 0.00 H new ATOM 0 HG22 VAL A 84 7.121 -2.659 5.738 1.00 0.00 H new ATOM 0 HG23 VAL A 84 7.619 -2.254 7.398 1.00 0.00 H new