USER MOD reduce.3.24.130724 H: found=0, std=0, add=518, rem=0, adj=16 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 27 CYS SG : rot 23:sc= 0.381 USER MOD Set 1.2: A 28 CYS SG : rot 74:sc= 0.24 USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= -0.137 USER MOD Single : A 29 THR OG1 : rot 23:sc= 0.928! USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 40 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0932) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.132) 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 54 SER OG : rot -172:sc= -1.18 USER MOD Single : A 56 THR OG1 : rot 84:sc= 1.01 USER MOD Single : A 61 HIS : no HD1:sc= -1.6 K(o=-1.6,f=-4.3!) USER MOD Single : A 63 SER OG : rot 180:sc= -0.0275 USER MOD Single : A 67 SER OG : rot 180:sc= -0.0143 USER MOD Single : A 70 GLN : amide:sc= -2.43 K(o=-2.4,f=-4!) USER MOD Single : A 73 LYS NZ :NH3+ -131:sc= -0.0247 (180deg=-0.371) USER MOD Single : A 76 ASN : amide:sc= -0.834! K(o=-0.83!,f=-1.5) USER MOD Single : A 83 ASN : amide:sc= -0.57 X(o=-0.57,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 275 N GLN A 17 9.242 -2.939 -6.291 1.00 0.00 N ATOM 276 CA GLN A 17 9.279 -3.957 -5.242 1.00 0.00 C ATOM 277 C GLN A 17 8.006 -3.902 -4.408 1.00 0.00 C ATOM 278 O GLN A 17 7.789 -2.956 -3.650 1.00 0.00 O ATOM 279 CB GLN A 17 10.493 -3.731 -4.346 1.00 0.00 C ATOM 280 CG GLN A 17 10.571 -4.850 -3.308 1.00 0.00 C ATOM 281 CD GLN A 17 11.852 -4.719 -2.494 1.00 0.00 C ATOM 282 OE1 GLN A 17 12.804 -4.072 -2.930 1.00 0.00 O ATOM 283 NE2 GLN A 17 11.933 -5.297 -1.327 1.00 0.00 N ATOM 0 HA GLN A 17 9.352 -4.940 -5.708 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.403 -3.712 -4.946 1.00 0.00 H new ATOM 0 HB3 GLN A 17 10.418 -2.764 -3.850 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.705 -4.805 -2.648 1.00 0.00 H new ATOM 0 HG3 GLN A 17 10.544 -5.820 -3.804 1.00 0.00 H new ATOM 0 HE21 GLN A 17 11.143 -5.833 -0.967 1.00 0.00 H new ATOM 0 HE22 GLN A 17 12.786 -5.213 -0.774 1.00 0.00 H new ATOM 292 N LYS A 18 7.169 -4.922 -4.550 1.00 0.00 N ATOM 293 CA LYS A 18 5.921 -4.979 -3.802 1.00 0.00 C ATOM 294 C LYS A 18 6.184 -5.439 -2.375 1.00 0.00 C ATOM 295 O LYS A 18 6.881 -6.428 -2.153 1.00 0.00 O ATOM 296 CB LYS A 18 4.957 -5.952 -4.477 1.00 0.00 C ATOM 297 CG LYS A 18 3.591 -5.880 -3.787 1.00 0.00 C ATOM 298 CD LYS A 18 2.628 -6.880 -4.438 1.00 0.00 C ATOM 299 CE LYS A 18 2.147 -6.347 -5.793 1.00 0.00 C ATOM 300 NZ LYS A 18 1.007 -7.169 -6.273 1.00 0.00 N ATOM 0 H LYS A 18 7.330 -5.715 -5.171 1.00 0.00 H new ATOM 0 HA LYS A 18 5.480 -3.982 -3.782 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.856 -5.706 -5.534 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.351 -6.967 -4.423 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.697 -6.102 -2.725 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.188 -4.870 -3.863 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.126 -7.840 -4.573 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.774 -7.053 -3.783 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.843 -5.305 -5.698 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.961 -6.377 -6.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.681 -6.807 -7.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.312 -8.158 -6.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.229 -7.118 -5.585 1.00 0.00 H new ATOM 314 N SER A 19 5.616 -4.721 -1.410 1.00 0.00 N ATOM 315 CA SER A 19 5.791 -5.066 0.002 1.00 0.00 C ATOM 316 C SER A 19 4.452 -5.031 0.721 1.00 0.00 C ATOM 317 O SER A 19 3.615 -4.172 0.451 1.00 0.00 O ATOM 318 CB SER A 19 6.753 -4.080 0.662 1.00 0.00 C ATOM 319 OG SER A 19 7.105 -4.566 1.950 1.00 0.00 O ATOM 0 H SER A 19 5.033 -3.901 -1.576 1.00 0.00 H new ATOM 0 HA SER A 19 6.204 -6.073 0.068 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.646 -3.958 0.049 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.287 -3.098 0.745 1.00 0.00 H new ATOM 0 HG SER A 19 7.724 -3.938 2.379 1.00 0.00 H new ATOM 325 N TYR A 20 4.252 -5.975 1.639 1.00 0.00 N ATOM 326 CA TYR A 20 3.001 -6.050 2.394 1.00 0.00 C ATOM 327 C TYR A 20 3.216 -5.558 3.815 1.00 0.00 C ATOM 328 O TYR A 20 4.132 -6.004 4.501 1.00 0.00 O ATOM 329 CB TYR A 20 2.499 -7.494 2.422 1.00 0.00 C ATOM 330 CG TYR A 20 2.307 -7.993 1.005 1.00 0.00 C ATOM 331 CD1 TYR A 20 1.408 -7.345 0.147 1.00 0.00 C ATOM 332 CD2 TYR A 20 3.029 -9.103 0.547 1.00 0.00 C ATOM 333 CE1 TYR A 20 1.232 -7.802 -1.161 1.00 0.00 C ATOM 334 CE2 TYR A 20 2.853 -9.559 -0.764 1.00 0.00 C ATOM 335 CZ TYR A 20 1.954 -8.909 -1.617 1.00 0.00 C ATOM 336 OH TYR A 20 1.780 -9.361 -2.908 1.00 0.00 O ATOM 0 H TYR A 20 4.935 -6.694 1.877 1.00 0.00 H new ATOM 0 HA TYR A 20 2.258 -5.417 1.908 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.213 -8.128 2.948 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.558 -7.552 2.969 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.850 -6.490 0.498 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.721 -9.606 1.206 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.539 -7.301 -1.820 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.411 -10.413 -1.118 1.00 0.00 H new ATOM 0 HH TYR A 20 2.358 -10.137 -3.063 1.00 0.00 H new ATOM 346 N PHE A 21 2.365 -4.631 4.250 1.00 0.00 N ATOM 347 CA PHE A 21 2.466 -4.071 5.600 1.00 0.00 C ATOM 348 C PHE A 21 1.302 -4.549 6.456 1.00 0.00 C ATOM 349 O PHE A 21 0.145 -4.487 6.039 1.00 0.00 O ATOM 350 CB PHE A 21 2.456 -2.545 5.525 1.00 0.00 C ATOM 351 CG PHE A 21 3.560 -2.081 4.604 1.00 0.00 C ATOM 352 CD1 PHE A 21 3.418 -2.217 3.217 1.00 0.00 C ATOM 353 CD2 PHE A 21 4.729 -1.513 5.133 1.00 0.00 C ATOM 354 CE1 PHE A 21 4.441 -1.786 2.364 1.00 0.00 C ATOM 355 CE2 PHE A 21 5.748 -1.080 4.278 1.00 0.00 C ATOM 356 CZ PHE A 21 5.604 -1.218 2.895 1.00 0.00 C ATOM 0 H PHE A 21 1.600 -4.252 3.692 1.00 0.00 H new ATOM 0 HA PHE A 21 3.399 -4.407 6.053 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.491 -2.194 5.160 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.594 -2.120 6.519 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.520 -2.654 2.806 1.00 0.00 H new ATOM 0 HD2 PHE A 21 4.842 -1.410 6.202 1.00 0.00 H new ATOM 0 HE1 PHE A 21 4.332 -1.892 1.295 1.00 0.00 H new ATOM 0 HE2 PHE A 21 6.645 -0.639 4.687 1.00 0.00 H new ATOM 0 HZ PHE A 21 6.392 -0.886 2.235 1.00 0.00 H new ATOM 366 N ASP A 22 1.613 -5.026 7.659 1.00 0.00 N ATOM 367 CA ASP A 22 0.585 -5.512 8.574 1.00 0.00 C ATOM 368 C ASP A 22 0.212 -4.425 9.571 1.00 0.00 C ATOM 369 O ASP A 22 1.017 -4.048 10.417 1.00 0.00 O ATOM 370 CB ASP A 22 1.097 -6.739 9.326 1.00 0.00 C ATOM 371 CG ASP A 22 1.187 -7.929 8.376 1.00 0.00 C ATOM 372 OD1 ASP A 22 0.642 -7.835 7.288 1.00 0.00 O ATOM 373 OD2 ASP A 22 1.802 -8.914 8.749 1.00 0.00 O ATOM 0 H ASP A 22 2.565 -5.086 8.021 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.298 -5.783 7.995 1.00 0.00 H new ATOM 0 HB2 ASP A 22 2.077 -6.530 9.756 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.429 -6.974 10.155 1.00 0.00 H new ATOM 378 N VAL A 23 -1.015 -3.925 9.460 1.00 0.00 N ATOM 379 CA VAL A 23 -1.501 -2.872 10.356 1.00 0.00 C ATOM 380 C VAL A 23 -2.643 -3.392 11.212 1.00 0.00 C ATOM 381 O VAL A 23 -3.659 -3.854 10.699 1.00 0.00 O ATOM 382 CB VAL A 23 -1.973 -1.668 9.538 1.00 0.00 C ATOM 383 CG1 VAL A 23 -2.988 -2.119 8.484 1.00 0.00 C ATOM 384 CG2 VAL A 23 -2.628 -0.643 10.469 1.00 0.00 C ATOM 0 H VAL A 23 -1.693 -4.229 8.761 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.684 -2.565 11.009 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.115 -1.216 9.040 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -3.319 -1.257 7.906 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -2.522 -2.845 7.818 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -3.846 -2.577 8.977 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.964 0.215 9.887 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -3.482 -1.099 10.969 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.904 -0.314 11.215 1.00 0.00 H new ATOM 394 N LEU A 24 -2.468 -3.311 12.528 1.00 0.00 N ATOM 395 CA LEU A 24 -3.497 -3.777 13.463 1.00 0.00 C ATOM 396 C LEU A 24 -4.215 -2.595 14.100 1.00 0.00 C ATOM 397 O LEU A 24 -5.200 -2.771 14.814 1.00 0.00 O ATOM 398 CB LEU A 24 -2.856 -4.636 14.551 1.00 0.00 C ATOM 399 CG LEU A 24 -2.071 -5.782 13.903 1.00 0.00 C ATOM 400 CD1 LEU A 24 -1.405 -6.623 14.997 1.00 0.00 C ATOM 401 CD2 LEU A 24 -3.019 -6.666 13.076 1.00 0.00 C ATOM 0 H LEU A 24 -1.632 -2.931 12.972 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.224 -4.372 12.911 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.192 -4.028 15.165 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.624 -5.036 15.213 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.308 -5.368 13.244 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.846 -7.439 14.539 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.725 -5.996 15.574 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.170 -7.033 15.657 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.453 -7.478 12.619 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.789 -7.081 13.726 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.488 -6.066 12.296 1.00 0.00 H new ATOM 413 N GLY A 25 -3.719 -1.391 13.836 1.00 0.00 N ATOM 414 CA GLY A 25 -4.322 -0.184 14.394 1.00 0.00 C ATOM 415 C GLY A 25 -5.383 0.372 13.457 1.00 0.00 C ATOM 416 O GLY A 25 -5.759 1.540 13.554 1.00 0.00 O ATOM 0 H GLY A 25 -2.906 -1.224 13.243 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.768 -0.409 15.363 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.551 0.568 14.565 1.00 0.00 H new ATOM 420 N ILE A 26 -5.863 -0.469 12.547 1.00 0.00 N ATOM 421 CA ILE A 26 -6.882 -0.045 11.595 1.00 0.00 C ATOM 422 C ILE A 26 -8.274 -0.270 12.168 1.00 0.00 C ATOM 423 O ILE A 26 -8.595 -1.362 12.631 1.00 0.00 O ATOM 424 CB ILE A 26 -6.735 -0.832 10.288 1.00 0.00 C ATOM 425 CG1 ILE A 26 -7.776 -0.344 9.267 1.00 0.00 C ATOM 426 CG2 ILE A 26 -6.943 -2.323 10.556 1.00 0.00 C ATOM 427 CD1 ILE A 26 -7.549 1.141 8.957 1.00 0.00 C ATOM 0 H ILE A 26 -5.566 -1.440 12.449 1.00 0.00 H new ATOM 0 HA ILE A 26 -6.748 1.019 11.397 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.734 -0.673 9.887 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.703 -0.931 8.351 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.781 -0.492 9.661 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.838 -2.878 9.624 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -6.199 -2.671 11.272 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -7.941 -2.484 10.963 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.290 1.479 8.233 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.645 1.723 9.874 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.550 1.278 8.544 1.00 0.00 H new ATOM 439 N CYS A 27 -9.104 0.770 12.117 1.00 0.00 N ATOM 440 CA CYS A 27 -10.476 0.682 12.621 1.00 0.00 C ATOM 441 C CYS A 27 -11.454 1.259 11.607 1.00 0.00 C ATOM 442 O CYS A 27 -11.069 2.036 10.732 1.00 0.00 O ATOM 443 CB CYS A 27 -10.593 1.454 13.934 1.00 0.00 C ATOM 444 SG CYS A 27 -10.070 3.167 13.675 1.00 0.00 S ATOM 0 H CYS A 27 -8.853 1.681 11.733 1.00 0.00 H new ATOM 0 HA CYS A 27 -10.718 -0.367 12.789 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -11.622 1.427 14.294 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.975 0.986 14.700 1.00 0.00 H new ATOM 0 HG CYS A 27 -10.184 3.470 12.416 1.00 0.00 H new ATOM 449 N CYS A 28 -12.719 0.881 11.735 1.00 0.00 N ATOM 450 CA CYS A 28 -13.751 1.373 10.829 1.00 0.00 C ATOM 451 C CYS A 28 -13.267 1.306 9.384 1.00 0.00 C ATOM 452 O CYS A 28 -12.279 0.637 9.081 1.00 0.00 O ATOM 453 CB CYS A 28 -14.115 2.826 11.194 1.00 0.00 C ATOM 454 SG CYS A 28 -13.759 3.113 12.945 1.00 0.00 S ATOM 0 H CYS A 28 -13.055 0.239 12.453 1.00 0.00 H new ATOM 0 HA CYS A 28 -14.635 0.744 10.929 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -13.546 3.521 10.577 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -15.170 3.010 10.991 1.00 0.00 H new ATOM 0 HG CYS A 28 -12.474 3.202 13.117 1.00 0.00 H new ATOM 459 N THR A 29 -13.969 2.006 8.496 1.00 0.00 N ATOM 460 CA THR A 29 -13.608 2.028 7.079 1.00 0.00 C ATOM 461 C THR A 29 -13.514 3.462 6.570 1.00 0.00 C ATOM 462 O THR A 29 -13.162 3.696 5.415 1.00 0.00 O ATOM 463 CB THR A 29 -14.658 1.265 6.267 1.00 0.00 C ATOM 464 OG1 THR A 29 -14.677 1.765 4.940 1.00 0.00 O ATOM 465 CG2 THR A 29 -16.038 1.451 6.905 1.00 0.00 C ATOM 0 H THR A 29 -14.789 2.565 8.731 1.00 0.00 H new ATOM 0 HA THR A 29 -12.635 1.551 6.962 1.00 0.00 H new ATOM 0 HB THR A 29 -14.409 0.204 6.255 1.00 0.00 H new ATOM 0 HG1 THR A 29 -13.816 2.187 4.737 1.00 0.00 H new ATOM 0 HG21 THR A 29 -16.783 0.907 6.325 1.00 0.00 H new ATOM 0 HG22 THR A 29 -16.022 1.068 7.925 1.00 0.00 H new ATOM 0 HG23 THR A 29 -16.292 2.511 6.919 1.00 0.00 H new ATOM 473 N SER A 30 -13.830 4.418 7.437 1.00 0.00 N ATOM 474 CA SER A 30 -13.777 5.827 7.058 1.00 0.00 C ATOM 475 C SER A 30 -12.335 6.316 6.998 1.00 0.00 C ATOM 476 O SER A 30 -12.065 7.429 6.545 1.00 0.00 O ATOM 477 CB SER A 30 -14.565 6.668 8.063 1.00 0.00 C ATOM 478 OG SER A 30 -13.995 6.509 9.356 1.00 0.00 O ATOM 0 H SER A 30 -14.123 4.246 8.399 1.00 0.00 H new ATOM 0 HA SER A 30 -14.222 5.933 6.069 1.00 0.00 H new ATOM 0 HB2 SER A 30 -14.546 7.718 7.771 1.00 0.00 H new ATOM 0 HB3 SER A 30 -15.610 6.359 8.073 1.00 0.00 H new ATOM 0 HG SER A 30 -14.496 7.048 10.003 1.00 0.00 H new ATOM 484 N GLU A 31 -11.412 5.479 7.464 1.00 0.00 N ATOM 485 CA GLU A 31 -9.993 5.830 7.468 1.00 0.00 C ATOM 486 C GLU A 31 -9.341 5.447 6.150 1.00 0.00 C ATOM 487 O GLU A 31 -8.182 5.779 5.900 1.00 0.00 O ATOM 488 CB GLU A 31 -9.277 5.119 8.615 1.00 0.00 C ATOM 489 CG GLU A 31 -9.752 5.683 9.960 1.00 0.00 C ATOM 490 CD GLU A 31 -11.099 5.080 10.337 1.00 0.00 C ATOM 491 OE1 GLU A 31 -11.643 4.349 9.528 1.00 0.00 O ATOM 492 OE2 GLU A 31 -11.569 5.363 11.422 1.00 0.00 O ATOM 0 H GLU A 31 -11.619 4.555 7.843 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.911 6.909 7.602 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -9.475 4.048 8.570 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.199 5.248 8.517 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -9.017 5.463 10.735 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.835 6.768 9.899 1.00 0.00 H new ATOM 499 N VAL A 32 -10.098 4.771 5.298 1.00 0.00 N ATOM 500 CA VAL A 32 -9.588 4.376 3.995 1.00 0.00 C ATOM 501 C VAL A 32 -8.987 5.587 3.272 1.00 0.00 C ATOM 502 O VAL A 32 -7.832 5.545 2.837 1.00 0.00 O ATOM 503 CB VAL A 32 -10.728 3.764 3.145 1.00 0.00 C ATOM 504 CG1 VAL A 32 -10.439 3.959 1.642 1.00 0.00 C ATOM 505 CG2 VAL A 32 -10.848 2.275 3.445 1.00 0.00 C ATOM 0 H VAL A 32 -11.060 4.487 5.484 1.00 0.00 H new ATOM 0 HA VAL A 32 -8.808 3.628 4.135 1.00 0.00 H new ATOM 0 HB VAL A 32 -11.661 4.267 3.397 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -11.249 3.524 1.056 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -10.363 5.024 1.421 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -9.501 3.467 1.385 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -11.651 1.847 2.845 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -9.909 1.778 3.202 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -11.070 2.134 4.503 1.00 0.00 H new ATOM 515 N PRO A 33 -9.748 6.642 3.110 1.00 0.00 N ATOM 516 CA PRO A 33 -9.280 7.868 2.402 1.00 0.00 C ATOM 517 C PRO A 33 -8.040 8.465 3.054 1.00 0.00 C ATOM 518 O PRO A 33 -7.139 8.950 2.370 1.00 0.00 O ATOM 519 CB PRO A 33 -10.488 8.829 2.503 1.00 0.00 C ATOM 520 CG PRO A 33 -11.325 8.291 3.619 1.00 0.00 C ATOM 521 CD PRO A 33 -11.138 6.796 3.581 1.00 0.00 C ATOM 0 HA PRO A 33 -8.982 7.665 1.373 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -10.164 9.849 2.710 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -11.048 8.857 1.568 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -11.010 8.701 4.578 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.373 8.558 3.487 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.282 6.347 4.564 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -11.847 6.318 2.905 1.00 0.00 H new ATOM 529 N ILE A 34 -8.009 8.433 4.380 1.00 0.00 N ATOM 530 CA ILE A 34 -6.882 8.983 5.118 1.00 0.00 C ATOM 531 C ILE A 34 -5.614 8.197 4.808 1.00 0.00 C ATOM 532 O ILE A 34 -4.545 8.776 4.616 1.00 0.00 O ATOM 533 CB ILE A 34 -7.165 8.938 6.623 1.00 0.00 C ATOM 534 CG1 ILE A 34 -8.316 9.895 6.951 1.00 0.00 C ATOM 535 CG2 ILE A 34 -5.912 9.370 7.394 1.00 0.00 C ATOM 536 CD1 ILE A 34 -8.744 9.706 8.411 1.00 0.00 C ATOM 0 H ILE A 34 -8.746 8.035 4.962 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.739 10.020 4.813 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.437 7.923 6.911 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -8.004 10.926 6.784 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -9.160 9.706 6.287 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.114 9.338 8.465 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.090 8.694 7.160 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.640 10.386 7.107 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -9.563 10.388 8.641 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -9.074 8.678 8.563 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -7.900 9.917 9.068 1.00 0.00 H new ATOM 548 N ILE A 35 -5.739 6.874 4.770 1.00 0.00 N ATOM 549 CA ILE A 35 -4.593 6.021 4.490 1.00 0.00 C ATOM 550 C ILE A 35 -4.055 6.298 3.093 1.00 0.00 C ATOM 551 O ILE A 35 -2.850 6.419 2.899 1.00 0.00 O ATOM 552 CB ILE A 35 -5.003 4.551 4.597 1.00 0.00 C ATOM 553 CG1 ILE A 35 -5.339 4.220 6.052 1.00 0.00 C ATOM 554 CG2 ILE A 35 -3.850 3.657 4.131 1.00 0.00 C ATOM 555 CD1 ILE A 35 -6.039 2.862 6.120 1.00 0.00 C ATOM 0 H ILE A 35 -6.614 6.375 4.928 1.00 0.00 H new ATOM 0 HA ILE A 35 -3.812 6.236 5.219 1.00 0.00 H new ATOM 0 HB ILE A 35 -5.876 4.376 3.968 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -4.429 4.202 6.651 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -5.982 4.993 6.473 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -4.146 2.611 4.209 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.606 3.889 3.094 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.976 3.834 4.758 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.278 2.627 7.157 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.958 2.897 5.535 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -5.381 2.093 5.716 1.00 0.00 H new ATOM 567 N GLU A 36 -4.955 6.398 2.123 1.00 0.00 N ATOM 568 CA GLU A 36 -4.552 6.659 0.745 1.00 0.00 C ATOM 569 C GLU A 36 -3.871 8.017 0.635 1.00 0.00 C ATOM 570 O GLU A 36 -2.959 8.203 -0.170 1.00 0.00 O ATOM 571 CB GLU A 36 -5.776 6.620 -0.172 1.00 0.00 C ATOM 572 CG GLU A 36 -6.332 5.194 -0.223 1.00 0.00 C ATOM 573 CD GLU A 36 -7.584 5.156 -1.093 1.00 0.00 C ATOM 574 OE1 GLU A 36 -7.956 6.196 -1.607 1.00 0.00 O ATOM 575 OE2 GLU A 36 -8.152 4.083 -1.231 1.00 0.00 O ATOM 0 H GLU A 36 -5.961 6.303 2.262 1.00 0.00 H new ATOM 0 HA GLU A 36 -3.846 5.887 0.439 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -6.540 7.306 0.194 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -5.503 6.951 -1.174 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -5.579 4.515 -0.624 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.568 4.850 0.784 1.00 0.00 H new ATOM 582 N ASN A 37 -4.321 8.962 1.451 1.00 0.00 N ATOM 583 CA ASN A 37 -3.747 10.304 1.443 1.00 0.00 C ATOM 584 C ASN A 37 -2.294 10.269 1.909 1.00 0.00 C ATOM 585 O ASN A 37 -1.447 10.993 1.385 1.00 0.00 O ATOM 586 CB ASN A 37 -4.555 11.226 2.358 1.00 0.00 C ATOM 587 CG ASN A 37 -3.915 12.610 2.400 1.00 0.00 C ATOM 588 OD1 ASN A 37 -3.430 13.102 1.381 1.00 0.00 O ATOM 589 ND2 ASN A 37 -3.884 13.269 3.525 1.00 0.00 N ATOM 0 H ASN A 37 -5.076 8.827 2.123 1.00 0.00 H new ATOM 0 HA ASN A 37 -3.781 10.685 0.422 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -5.581 11.301 1.998 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -4.600 10.806 3.363 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -3.457 14.195 3.562 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -4.287 12.859 4.368 1.00 0.00 H new ATOM 596 N ILE A 38 -2.018 9.435 2.906 1.00 0.00 N ATOM 597 CA ILE A 38 -0.666 9.326 3.446 1.00 0.00 C ATOM 598 C ILE A 38 0.298 8.812 2.380 1.00 0.00 C ATOM 599 O ILE A 38 1.400 9.334 2.220 1.00 0.00 O ATOM 600 CB ILE A 38 -0.659 8.381 4.648 1.00 0.00 C ATOM 601 CG1 ILE A 38 -1.439 9.017 5.802 1.00 0.00 C ATOM 602 CG2 ILE A 38 0.785 8.125 5.092 1.00 0.00 C ATOM 603 CD1 ILE A 38 -1.662 7.980 6.906 1.00 0.00 C ATOM 0 H ILE A 38 -2.705 8.829 3.354 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.340 10.316 3.763 1.00 0.00 H new ATOM 0 HB ILE A 38 -1.126 7.437 4.368 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -0.890 9.872 6.198 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.397 9.392 5.443 1.00 0.00 H new ATOM 0 HG21 ILE A 38 0.788 7.451 5.949 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.343 7.672 4.272 1.00 0.00 H new ATOM 0 HG23 ILE A 38 1.253 9.069 5.371 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -2.217 8.435 7.726 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -2.229 7.139 6.506 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.698 7.626 7.273 1.00 0.00 H new ATOM 615 N LEU A 39 -0.128 7.789 1.650 1.00 0.00 N ATOM 616 CA LEU A 39 0.703 7.221 0.595 1.00 0.00 C ATOM 617 C LEU A 39 0.945 8.245 -0.500 1.00 0.00 C ATOM 618 O LEU A 39 2.041 8.327 -1.059 1.00 0.00 O ATOM 619 CB LEU A 39 0.029 5.963 0.015 1.00 0.00 C ATOM 620 CG LEU A 39 0.445 4.731 0.824 1.00 0.00 C ATOM 621 CD1 LEU A 39 0.089 4.929 2.296 1.00 0.00 C ATOM 622 CD2 LEU A 39 -0.284 3.505 0.281 1.00 0.00 C ATOM 0 H LEU A 39 -1.036 7.339 1.767 1.00 0.00 H new ATOM 0 HA LEU A 39 1.667 6.940 1.020 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.055 6.076 0.039 1.00 0.00 H new ATOM 0 HB3 LEU A 39 0.313 5.836 -1.030 1.00 0.00 H new ATOM 0 HG LEU A 39 1.522 4.588 0.737 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.388 4.048 2.864 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.611 5.805 2.682 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.987 5.076 2.394 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.008 2.625 0.853 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.360 3.653 0.368 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.021 3.360 -0.767 1.00 0.00 H new ATOM 634 N LYS A 40 -0.085 9.017 -0.813 1.00 0.00 N ATOM 635 CA LYS A 40 0.030 10.021 -1.852 1.00 0.00 C ATOM 636 C LYS A 40 1.157 10.995 -1.522 1.00 0.00 C ATOM 637 O LYS A 40 1.913 11.404 -2.404 1.00 0.00 O ATOM 638 CB LYS A 40 -1.288 10.792 -1.983 1.00 0.00 C ATOM 639 CG LYS A 40 -1.220 11.767 -3.169 1.00 0.00 C ATOM 640 CD LYS A 40 -1.245 10.983 -4.492 1.00 0.00 C ATOM 641 CE LYS A 40 -1.600 11.921 -5.636 1.00 0.00 C ATOM 642 NZ LYS A 40 -0.512 12.923 -5.809 1.00 0.00 N ATOM 0 H LYS A 40 -1.000 8.966 -0.366 1.00 0.00 H new ATOM 0 HA LYS A 40 0.253 9.522 -2.795 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.113 10.094 -2.124 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -1.489 11.341 -1.063 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.061 12.460 -3.131 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.311 12.365 -3.108 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -0.273 10.525 -4.673 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -1.973 10.174 -4.433 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.737 11.354 -6.557 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -2.544 12.425 -5.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -0.667 13.455 -6.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.513 13.580 -5.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 0.405 12.435 -5.856 1.00 0.00 H new ATOM 656 N SER A 41 1.259 11.363 -0.251 1.00 0.00 N ATOM 657 CA SER A 41 2.296 12.289 0.182 1.00 0.00 C ATOM 658 C SER A 41 3.679 11.713 -0.103 1.00 0.00 C ATOM 659 O SER A 41 4.617 12.449 -0.411 1.00 0.00 O ATOM 660 CB SER A 41 2.152 12.569 1.679 1.00 0.00 C ATOM 661 OG SER A 41 1.027 13.412 1.891 1.00 0.00 O ATOM 0 H SER A 41 0.641 11.037 0.492 1.00 0.00 H new ATOM 0 HA SER A 41 2.183 13.221 -0.372 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.029 11.634 2.226 1.00 0.00 H new ATOM 0 HB3 SER A 41 3.055 13.045 2.061 1.00 0.00 H new ATOM 0 HG SER A 41 0.930 13.593 2.849 1.00 0.00 H new ATOM 667 N LEU A 42 3.798 10.395 0.007 1.00 0.00 N ATOM 668 CA LEU A 42 5.073 9.730 -0.236 1.00 0.00 C ATOM 669 C LEU A 42 5.385 9.700 -1.723 1.00 0.00 C ATOM 670 O LEU A 42 4.484 9.607 -2.553 1.00 0.00 O ATOM 671 CB LEU A 42 5.025 8.300 0.305 1.00 0.00 C ATOM 672 CG LEU A 42 4.702 8.328 1.804 1.00 0.00 C ATOM 673 CD1 LEU A 42 4.575 6.893 2.323 1.00 0.00 C ATOM 674 CD2 LEU A 42 5.824 9.053 2.568 1.00 0.00 C ATOM 0 H LEU A 42 3.033 9.769 0.261 1.00 0.00 H new ATOM 0 HA LEU A 42 5.857 10.288 0.277 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.270 7.723 -0.229 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.982 7.805 0.138 1.00 0.00 H new ATOM 0 HG LEU A 42 3.763 8.859 1.960 1.00 0.00 H new ATOM 0 HD11 LEU A 42 4.345 6.910 3.388 1.00 0.00 H new ATOM 0 HD12 LEU A 42 3.775 6.382 1.788 1.00 0.00 H new ATOM 0 HD13 LEU A 42 5.514 6.364 2.163 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.588 9.069 3.632 1.00 0.00 H new ATOM 0 HD22 LEU A 42 6.767 8.529 2.413 1.00 0.00 H new ATOM 0 HD23 LEU A 42 5.913 10.075 2.200 1.00 0.00 H new ATOM 686 N ASP A 43 6.672 9.778 -2.055 1.00 0.00 N ATOM 687 CA ASP A 43 7.101 9.758 -3.452 1.00 0.00 C ATOM 688 C ASP A 43 7.613 8.373 -3.826 1.00 0.00 C ATOM 689 O ASP A 43 8.269 7.709 -3.027 1.00 0.00 O ATOM 690 CB ASP A 43 8.209 10.788 -3.674 1.00 0.00 C ATOM 691 CG ASP A 43 8.434 10.988 -5.169 1.00 0.00 C ATOM 692 OD1 ASP A 43 7.497 11.394 -5.838 1.00 0.00 O ATOM 693 OD2 ASP A 43 9.537 10.735 -5.621 1.00 0.00 O ATOM 0 H ASP A 43 7.433 9.855 -1.380 1.00 0.00 H new ATOM 0 HA ASP A 43 6.246 10.005 -4.082 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.937 11.735 -3.208 1.00 0.00 H new ATOM 0 HB3 ASP A 43 9.131 10.452 -3.200 1.00 0.00 H new ATOM 698 N GLY A 44 7.304 7.943 -5.044 1.00 0.00 N ATOM 699 CA GLY A 44 7.734 6.631 -5.527 1.00 0.00 C ATOM 700 C GLY A 44 6.565 5.658 -5.562 1.00 0.00 C ATOM 701 O GLY A 44 6.629 4.627 -6.231 1.00 0.00 O ATOM 0 H GLY A 44 6.758 8.481 -5.717 1.00 0.00 H new ATOM 0 HA2 GLY A 44 8.162 6.728 -6.525 1.00 0.00 H new ATOM 0 HA3 GLY A 44 8.519 6.240 -4.880 1.00 0.00 H new ATOM 705 N VAL A 45 5.495 5.990 -4.844 1.00 0.00 N ATOM 706 CA VAL A 45 4.316 5.131 -4.810 1.00 0.00 C ATOM 707 C VAL A 45 3.608 5.146 -6.157 1.00 0.00 C ATOM 708 O VAL A 45 3.352 6.209 -6.719 1.00 0.00 O ATOM 709 CB VAL A 45 3.356 5.611 -3.721 1.00 0.00 C ATOM 710 CG1 VAL A 45 4.102 5.712 -2.391 1.00 0.00 C ATOM 711 CG2 VAL A 45 2.801 6.987 -4.103 1.00 0.00 C ATOM 0 H VAL A 45 5.420 6.839 -4.283 1.00 0.00 H new ATOM 0 HA VAL A 45 4.634 4.112 -4.591 1.00 0.00 H new ATOM 0 HB VAL A 45 2.534 4.902 -3.621 1.00 0.00 H new ATOM 0 HG11 VAL A 45 3.417 6.054 -1.615 1.00 0.00 H new ATOM 0 HG12 VAL A 45 4.497 4.733 -2.120 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.924 6.421 -2.488 1.00 0.00 H new ATOM 0 HG21 VAL A 45 2.116 7.331 -3.328 1.00 0.00 H new ATOM 0 HG22 VAL A 45 3.623 7.696 -4.202 1.00 0.00 H new ATOM 0 HG23 VAL A 45 2.268 6.914 -5.051 1.00 0.00 H new ATOM 721 N LYS A 46 3.292 3.961 -6.671 1.00 0.00 N ATOM 722 CA LYS A 46 2.610 3.842 -7.959 1.00 0.00 C ATOM 723 C LYS A 46 1.134 3.539 -7.762 1.00 0.00 C ATOM 724 O LYS A 46 0.273 4.207 -8.337 1.00 0.00 O ATOM 725 CB LYS A 46 3.266 2.731 -8.787 1.00 0.00 C ATOM 726 CG LYS A 46 4.608 3.223 -9.355 1.00 0.00 C ATOM 727 CD LYS A 46 4.376 3.935 -10.692 1.00 0.00 C ATOM 728 CE LYS A 46 5.643 4.677 -11.100 1.00 0.00 C ATOM 729 NZ LYS A 46 6.727 3.695 -11.376 1.00 0.00 N ATOM 0 H LYS A 46 3.496 3.070 -6.218 1.00 0.00 H new ATOM 0 HA LYS A 46 2.697 4.791 -8.489 1.00 0.00 H new ATOM 0 HB2 LYS A 46 3.425 1.849 -8.166 1.00 0.00 H new ATOM 0 HB3 LYS A 46 2.604 2.433 -9.600 1.00 0.00 H new ATOM 0 HG2 LYS A 46 5.085 3.902 -8.649 1.00 0.00 H new ATOM 0 HG3 LYS A 46 5.285 2.380 -9.494 1.00 0.00 H new ATOM 0 HD2 LYS A 46 4.103 3.210 -11.459 1.00 0.00 H new ATOM 0 HD3 LYS A 46 3.545 4.634 -10.604 1.00 0.00 H new ATOM 0 HE2 LYS A 46 5.453 5.283 -11.986 1.00 0.00 H new ATOM 0 HE3 LYS A 46 5.949 5.359 -10.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 7.527 4.180 -11.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 7.043 3.267 -10.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 6.369 2.951 -12.009 1.00 0.00 H new ATOM 743 N GLU A 47 0.847 2.527 -6.953 1.00 0.00 N ATOM 744 CA GLU A 47 -0.536 2.138 -6.691 1.00 0.00 C ATOM 745 C GLU A 47 -0.650 1.461 -5.329 1.00 0.00 C ATOM 746 O GLU A 47 0.325 0.924 -4.805 1.00 0.00 O ATOM 747 CB GLU A 47 -1.026 1.185 -7.785 1.00 0.00 C ATOM 748 CG GLU A 47 0.090 0.200 -8.143 1.00 0.00 C ATOM 749 CD GLU A 47 -0.434 -0.849 -9.116 1.00 0.00 C ATOM 750 OE1 GLU A 47 -1.602 -1.185 -9.020 1.00 0.00 O ATOM 751 OE2 GLU A 47 0.341 -1.300 -9.943 1.00 0.00 O ATOM 0 H GLU A 47 1.546 1.963 -6.469 1.00 0.00 H new ATOM 0 HA GLU A 47 -1.155 3.035 -6.690 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.907 0.643 -7.442 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.323 1.751 -8.668 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.929 0.734 -8.589 1.00 0.00 H new ATOM 0 HG3 GLU A 47 0.463 -0.283 -7.240 1.00 0.00 H new ATOM 758 N TYR A 48 -1.852 1.491 -4.768 1.00 0.00 N ATOM 759 CA TYR A 48 -2.099 0.876 -3.470 1.00 0.00 C ATOM 760 C TYR A 48 -3.586 0.620 -3.267 1.00 0.00 C ATOM 761 O TYR A 48 -4.424 1.214 -3.942 1.00 0.00 O ATOM 762 CB TYR A 48 -1.564 1.778 -2.353 1.00 0.00 C ATOM 763 CG TYR A 48 -1.945 3.210 -2.643 1.00 0.00 C ATOM 764 CD1 TYR A 48 -3.273 3.630 -2.488 1.00 0.00 C ATOM 765 CD2 TYR A 48 -0.971 4.121 -3.069 1.00 0.00 C ATOM 766 CE1 TYR A 48 -3.624 4.956 -2.763 1.00 0.00 C ATOM 767 CE2 TYR A 48 -1.322 5.446 -3.343 1.00 0.00 C ATOM 768 CZ TYR A 48 -2.649 5.866 -3.189 1.00 0.00 C ATOM 769 OH TYR A 48 -2.995 7.173 -3.456 1.00 0.00 O ATOM 0 H TYR A 48 -2.669 1.933 -5.190 1.00 0.00 H new ATOM 0 HA TYR A 48 -1.579 -0.081 -3.438 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -1.974 1.468 -1.392 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -0.480 1.685 -2.282 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -4.025 2.930 -2.156 1.00 0.00 H new ATOM 0 HD2 TYR A 48 0.053 3.799 -3.186 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -4.648 5.278 -2.647 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -0.569 6.146 -3.674 1.00 0.00 H new ATOM 0 HH TYR A 48 -2.200 7.671 -3.739 1.00 0.00 H new ATOM 779 N SER A 49 -3.906 -0.267 -2.329 1.00 0.00 N ATOM 780 CA SER A 49 -5.300 -0.592 -2.042 1.00 0.00 C ATOM 781 C SER A 49 -5.469 -0.953 -0.573 1.00 0.00 C ATOM 782 O SER A 49 -4.645 -1.665 -0.004 1.00 0.00 O ATOM 783 CB SER A 49 -5.748 -1.765 -2.912 1.00 0.00 C ATOM 784 OG SER A 49 -7.145 -1.962 -2.750 1.00 0.00 O ATOM 0 H SER A 49 -3.226 -0.770 -1.759 1.00 0.00 H new ATOM 0 HA SER A 49 -5.914 0.281 -2.264 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.516 -1.566 -3.958 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.207 -2.669 -2.631 1.00 0.00 H new ATOM 0 HG SER A 49 -7.436 -2.713 -3.308 1.00 0.00 H new ATOM 790 N VAL A 50 -6.545 -0.460 0.036 1.00 0.00 N ATOM 791 CA VAL A 50 -6.819 -0.739 1.446 1.00 0.00 C ATOM 792 C VAL A 50 -8.017 -1.666 1.575 1.00 0.00 C ATOM 793 O VAL A 50 -9.121 -1.329 1.151 1.00 0.00 O ATOM 794 CB VAL A 50 -7.103 0.567 2.187 1.00 0.00 C ATOM 795 CG1 VAL A 50 -7.352 0.267 3.666 1.00 0.00 C ATOM 796 CG2 VAL A 50 -5.898 1.499 2.051 1.00 0.00 C ATOM 0 H VAL A 50 -7.239 0.132 -0.421 1.00 0.00 H new ATOM 0 HA VAL A 50 -5.946 -1.223 1.883 1.00 0.00 H new ATOM 0 HB VAL A 50 -7.984 1.046 1.760 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -7.555 1.197 4.197 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -8.208 -0.400 3.763 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -6.470 -0.210 4.094 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -6.098 2.432 2.579 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -5.018 1.021 2.480 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -5.718 1.710 0.997 1.00 0.00 H new ATOM 806 N ILE A 51 -7.793 -2.841 2.163 1.00 0.00 N ATOM 807 CA ILE A 51 -8.864 -3.815 2.347 1.00 0.00 C ATOM 808 C ILE A 51 -9.229 -3.907 3.824 1.00 0.00 C ATOM 809 O ILE A 51 -8.439 -4.363 4.649 1.00 0.00 O ATOM 810 CB ILE A 51 -8.405 -5.188 1.847 1.00 0.00 C ATOM 811 CG1 ILE A 51 -7.867 -5.055 0.418 1.00 0.00 C ATOM 812 CG2 ILE A 51 -9.600 -6.151 1.844 1.00 0.00 C ATOM 813 CD1 ILE A 51 -7.250 -6.383 -0.024 1.00 0.00 C ATOM 0 H ILE A 51 -6.884 -3.139 2.518 1.00 0.00 H new ATOM 0 HA ILE A 51 -9.738 -3.497 1.779 1.00 0.00 H new ATOM 0 HB ILE A 51 -7.622 -5.571 2.501 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -8.673 -4.773 -0.260 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -7.120 -4.262 0.372 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -9.278 -7.130 1.489 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -9.995 -6.244 2.856 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -10.378 -5.764 1.185 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -6.868 -6.286 -1.040 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -6.433 -6.646 0.647 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -8.009 -7.165 0.005 1.00 0.00 H new ATOM 825 N VAL A 52 -10.437 -3.479 4.146 1.00 0.00 N ATOM 826 CA VAL A 52 -10.923 -3.522 5.519 1.00 0.00 C ATOM 827 C VAL A 52 -11.294 -4.950 5.927 1.00 0.00 C ATOM 828 O VAL A 52 -10.959 -5.401 7.028 1.00 0.00 O ATOM 829 CB VAL A 52 -12.161 -2.602 5.680 1.00 0.00 C ATOM 830 CG1 VAL A 52 -12.076 -1.840 6.999 1.00 0.00 C ATOM 831 CG2 VAL A 52 -12.213 -1.611 4.512 1.00 0.00 C ATOM 0 H VAL A 52 -11.103 -3.096 3.475 1.00 0.00 H new ATOM 0 HA VAL A 52 -10.121 -3.170 6.168 1.00 0.00 H new ATOM 0 HB VAL A 52 -13.065 -3.211 5.681 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -12.949 -1.196 7.104 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -12.045 -2.548 7.827 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -11.172 -1.230 7.009 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -13.083 -0.963 4.623 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -11.307 -1.005 4.508 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -12.286 -2.159 3.573 1.00 0.00 H new ATOM 841 N PRO A 53 -12.006 -5.651 5.076 1.00 0.00 N ATOM 842 CA PRO A 53 -12.465 -7.041 5.368 1.00 0.00 C ATOM 843 C PRO A 53 -11.318 -8.033 5.408 1.00 0.00 C ATOM 844 O PRO A 53 -11.486 -9.168 5.842 1.00 0.00 O ATOM 845 CB PRO A 53 -13.441 -7.352 4.219 1.00 0.00 C ATOM 846 CG PRO A 53 -13.032 -6.451 3.096 1.00 0.00 C ATOM 847 CD PRO A 53 -12.441 -5.205 3.734 1.00 0.00 C ATOM 0 HA PRO A 53 -12.927 -7.122 6.352 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -13.380 -8.400 3.924 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -14.472 -7.164 4.518 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -12.301 -6.941 2.452 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -13.888 -6.198 2.471 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -11.604 -4.820 3.152 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -13.178 -4.405 3.801 1.00 0.00 H new ATOM 855 N SER A 54 -10.149 -7.601 4.943 1.00 0.00 N ATOM 856 CA SER A 54 -8.971 -8.465 4.917 1.00 0.00 C ATOM 857 C SER A 54 -7.842 -7.845 5.714 1.00 0.00 C ATOM 858 O SER A 54 -6.723 -8.349 5.682 1.00 0.00 O ATOM 859 CB SER A 54 -8.513 -8.681 3.479 1.00 0.00 C ATOM 860 OG SER A 54 -9.644 -8.955 2.664 1.00 0.00 O ATOM 0 H SER A 54 -9.992 -6.661 4.580 1.00 0.00 H new ATOM 0 HA SER A 54 -9.238 -9.423 5.362 1.00 0.00 H new ATOM 0 HB2 SER A 54 -7.993 -7.796 3.114 1.00 0.00 H new ATOM 0 HB3 SER A 54 -7.806 -9.509 3.431 1.00 0.00 H new ATOM 0 HG SER A 54 -9.346 -9.218 1.768 1.00 0.00 H new ATOM 866 N ARG A 55 -8.145 -6.756 6.431 1.00 0.00 N ATOM 867 CA ARG A 55 -7.140 -6.068 7.244 1.00 0.00 C ATOM 868 C ARG A 55 -5.757 -6.179 6.609 1.00 0.00 C ATOM 869 O ARG A 55 -4.752 -6.307 7.306 1.00 0.00 O ATOM 870 CB ARG A 55 -7.097 -6.669 8.653 1.00 0.00 C ATOM 871 CG ARG A 55 -6.901 -8.184 8.567 1.00 0.00 C ATOM 872 CD ARG A 55 -6.690 -8.757 9.965 1.00 0.00 C ATOM 873 NE ARG A 55 -6.517 -10.204 9.895 1.00 0.00 N ATOM 874 CZ ARG A 55 -6.210 -10.911 10.977 1.00 0.00 C ATOM 875 NH1 ARG A 55 -6.059 -10.311 12.125 1.00 0.00 N ATOM 876 NH2 ARG A 55 -6.062 -12.203 10.891 1.00 0.00 N ATOM 0 H ARG A 55 -9.074 -6.335 6.464 1.00 0.00 H new ATOM 0 HA ARG A 55 -7.419 -5.016 7.302 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -6.285 -6.220 9.225 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -8.022 -6.443 9.183 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -7.771 -8.647 8.102 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -6.042 -8.414 7.936 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -5.814 -8.300 10.425 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -7.544 -8.516 10.598 1.00 0.00 H new ATOM 0 HE ARG A 55 -6.634 -10.681 9.001 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -6.177 -9.300 12.191 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -5.823 -10.853 12.956 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -6.182 -12.671 9.993 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -5.826 -12.746 11.722 1.00 0.00 H new ATOM 890 N THR A 56 -5.724 -6.146 5.278 1.00 0.00 N ATOM 891 CA THR A 56 -4.467 -6.258 4.537 1.00 0.00 C ATOM 892 C THR A 56 -4.273 -5.045 3.644 1.00 0.00 C ATOM 893 O THR A 56 -5.191 -4.633 2.939 1.00 0.00 O ATOM 894 CB THR A 56 -4.472 -7.524 3.682 1.00 0.00 C ATOM 895 OG1 THR A 56 -4.635 -8.662 4.520 1.00 0.00 O ATOM 896 CG2 THR A 56 -3.147 -7.630 2.926 1.00 0.00 C ATOM 0 H THR A 56 -6.551 -6.043 4.691 1.00 0.00 H new ATOM 0 HA THR A 56 -3.647 -6.310 5.253 1.00 0.00 H new ATOM 0 HB THR A 56 -5.295 -7.480 2.969 1.00 0.00 H new ATOM 0 HG1 THR A 56 -5.588 -8.800 4.703 1.00 0.00 H new ATOM 0 HG21 THR A 56 -3.148 -8.533 2.315 1.00 0.00 H new ATOM 0 HG22 THR A 56 -3.023 -6.758 2.284 1.00 0.00 H new ATOM 0 HG23 THR A 56 -2.324 -7.675 3.639 1.00 0.00 H new ATOM 904 N VAL A 57 -3.075 -4.474 3.687 1.00 0.00 N ATOM 905 CA VAL A 57 -2.758 -3.294 2.880 1.00 0.00 C ATOM 906 C VAL A 57 -1.609 -3.599 1.932 1.00 0.00 C ATOM 907 O VAL A 57 -0.600 -4.173 2.333 1.00 0.00 O ATOM 908 CB VAL A 57 -2.369 -2.127 3.791 1.00 0.00 C ATOM 909 CG1 VAL A 57 -1.859 -0.960 2.939 1.00 0.00 C ATOM 910 CG2 VAL A 57 -3.592 -1.677 4.593 1.00 0.00 C ATOM 0 H VAL A 57 -2.306 -4.805 4.270 1.00 0.00 H new ATOM 0 HA VAL A 57 -3.640 -3.023 2.299 1.00 0.00 H new ATOM 0 HB VAL A 57 -1.583 -2.447 4.475 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -1.582 -0.129 3.588 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.988 -1.280 2.368 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -2.644 -0.639 2.254 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -3.316 -0.846 5.242 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -4.378 -1.357 3.909 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.954 -2.507 5.200 1.00 0.00 H new ATOM 920 N ILE A 58 -1.770 -3.207 0.672 1.00 0.00 N ATOM 921 CA ILE A 58 -0.738 -3.436 -0.335 1.00 0.00 C ATOM 922 C ILE A 58 -0.385 -2.125 -1.034 1.00 0.00 C ATOM 923 O ILE A 58 -1.250 -1.300 -1.321 1.00 0.00 O ATOM 924 CB ILE A 58 -1.242 -4.459 -1.361 1.00 0.00 C ATOM 925 CG1 ILE A 58 -2.335 -3.820 -2.261 1.00 0.00 C ATOM 926 CG2 ILE A 58 -1.827 -5.681 -0.629 1.00 0.00 C ATOM 927 CD1 ILE A 58 -1.725 -3.379 -3.594 1.00 0.00 C ATOM 0 H ILE A 58 -2.602 -2.731 0.324 1.00 0.00 H new ATOM 0 HA ILE A 58 0.157 -3.824 0.151 1.00 0.00 H new ATOM 0 HB ILE A 58 -0.406 -4.774 -1.986 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -3.137 -4.537 -2.438 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -2.780 -2.964 -1.754 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -2.184 -6.406 -1.360 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -1.055 -6.139 -0.011 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -2.657 -5.364 0.003 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -2.499 -2.932 -4.218 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -0.939 -2.646 -3.410 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -1.302 -4.244 -4.104 1.00 0.00 H new ATOM 939 N VAL A 59 0.895 -1.942 -1.311 1.00 0.00 N ATOM 940 CA VAL A 59 1.358 -0.734 -1.985 1.00 0.00 C ATOM 941 C VAL A 59 2.589 -1.029 -2.828 1.00 0.00 C ATOM 942 O VAL A 59 3.508 -1.711 -2.382 1.00 0.00 O ATOM 943 CB VAL A 59 1.689 0.343 -0.947 1.00 0.00 C ATOM 944 CG1 VAL A 59 2.634 -0.241 0.103 1.00 0.00 C ATOM 945 CG2 VAL A 59 2.365 1.536 -1.633 1.00 0.00 C ATOM 0 H VAL A 59 1.632 -2.609 -1.082 1.00 0.00 H new ATOM 0 HA VAL A 59 0.564 -0.376 -2.641 1.00 0.00 H new ATOM 0 HB VAL A 59 0.769 0.678 -0.469 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.872 0.523 0.843 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.153 -1.086 0.595 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.552 -0.576 -0.380 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.598 2.299 -0.890 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.285 1.205 -2.115 1.00 0.00 H new ATOM 0 HG23 VAL A 59 1.693 1.953 -2.383 1.00 0.00 H new ATOM 955 N VAL A 60 2.619 -0.487 -4.045 1.00 0.00 N ATOM 956 CA VAL A 60 3.762 -0.673 -4.939 1.00 0.00 C ATOM 957 C VAL A 60 4.553 0.625 -5.041 1.00 0.00 C ATOM 958 O VAL A 60 3.991 1.689 -5.305 1.00 0.00 O ATOM 959 CB VAL A 60 3.279 -1.094 -6.323 1.00 0.00 C ATOM 960 CG1 VAL A 60 4.487 -1.449 -7.189 1.00 0.00 C ATOM 961 CG2 VAL A 60 2.368 -2.315 -6.190 1.00 0.00 C ATOM 0 H VAL A 60 1.868 0.083 -4.434 1.00 0.00 H new ATOM 0 HA VAL A 60 4.405 -1.455 -4.535 1.00 0.00 H new ATOM 0 HB VAL A 60 2.725 -0.277 -6.786 1.00 0.00 H new ATOM 0 HG11 VAL A 60 4.148 -1.751 -8.180 1.00 0.00 H new ATOM 0 HG12 VAL A 60 5.139 -0.580 -7.278 1.00 0.00 H new ATOM 0 HG13 VAL A 60 5.037 -2.270 -6.728 1.00 0.00 H new ATOM 0 HG21 VAL A 60 2.021 -2.619 -7.177 1.00 0.00 H new ATOM 0 HG22 VAL A 60 2.922 -3.134 -5.732 1.00 0.00 H new ATOM 0 HG23 VAL A 60 1.511 -2.063 -5.565 1.00 0.00 H new ATOM 971 N HIS A 61 5.861 0.534 -4.820 1.00 0.00 N ATOM 972 CA HIS A 61 6.726 1.707 -4.877 1.00 0.00 C ATOM 973 C HIS A 61 8.148 1.309 -5.257 1.00 0.00 C ATOM 974 O HIS A 61 8.526 0.143 -5.154 1.00 0.00 O ATOM 975 CB HIS A 61 6.743 2.404 -3.514 1.00 0.00 C ATOM 976 CG HIS A 61 7.356 1.487 -2.489 1.00 0.00 C ATOM 977 ND1 HIS A 61 8.630 1.688 -1.986 1.00 0.00 N ATOM 978 CD2 HIS A 61 6.878 0.365 -1.862 1.00 0.00 C ATOM 979 CE1 HIS A 61 8.874 0.711 -1.093 1.00 0.00 C ATOM 980 NE2 HIS A 61 7.838 -0.123 -0.981 1.00 0.00 N ATOM 0 H HIS A 61 6.344 -0.337 -4.600 1.00 0.00 H new ATOM 0 HA HIS A 61 6.335 2.386 -5.635 1.00 0.00 H new ATOM 0 HB2 HIS A 61 7.313 3.331 -3.575 1.00 0.00 H new ATOM 0 HB3 HIS A 61 5.729 2.672 -3.218 1.00 0.00 H new ATOM 0 HD2 HIS A 61 5.905 -0.073 -2.027 1.00 0.00 H new ATOM 0 HE1 HIS A 61 9.794 0.614 -0.536 1.00 0.00 H new ATOM 0 HE2 HIS A 61 7.766 -0.943 -0.378 1.00 0.00 H new ATOM 989 N ASP A 62 8.932 2.287 -5.697 1.00 0.00 N ATOM 990 CA ASP A 62 10.315 2.026 -6.086 1.00 0.00 C ATOM 991 C ASP A 62 11.205 1.951 -4.850 1.00 0.00 C ATOM 992 O ASP A 62 11.364 2.933 -4.129 1.00 0.00 O ATOM 993 CB ASP A 62 10.816 3.138 -7.009 1.00 0.00 C ATOM 994 CG ASP A 62 12.246 2.845 -7.449 1.00 0.00 C ATOM 995 OD1 ASP A 62 12.801 1.867 -6.977 1.00 0.00 O ATOM 996 OD2 ASP A 62 12.765 3.600 -8.256 1.00 0.00 O ATOM 0 H ASP A 62 8.638 3.259 -5.793 1.00 0.00 H new ATOM 0 HA ASP A 62 10.355 1.073 -6.613 1.00 0.00 H new ATOM 0 HB2 ASP A 62 10.167 3.218 -7.881 1.00 0.00 H new ATOM 0 HB3 ASP A 62 10.775 4.097 -6.492 1.00 0.00 H new ATOM 1001 N SER A 63 11.774 0.775 -4.606 1.00 0.00 N ATOM 1002 CA SER A 63 12.635 0.581 -3.447 1.00 0.00 C ATOM 1003 C SER A 63 13.800 1.559 -3.478 1.00 0.00 C ATOM 1004 O SER A 63 14.230 2.062 -2.440 1.00 0.00 O ATOM 1005 CB SER A 63 13.172 -0.852 -3.432 1.00 0.00 C ATOM 1006 OG SER A 63 14.022 -1.047 -4.554 1.00 0.00 O ATOM 0 H SER A 63 11.655 -0.052 -5.191 1.00 0.00 H new ATOM 0 HA SER A 63 12.048 0.760 -2.546 1.00 0.00 H new ATOM 0 HB2 SER A 63 13.721 -1.037 -2.509 1.00 0.00 H new ATOM 0 HB3 SER A 63 12.346 -1.562 -3.459 1.00 0.00 H new ATOM 0 HG SER A 63 14.369 -1.964 -4.546 1.00 0.00 H new ATOM 1012 N LEU A 64 14.310 1.825 -4.674 1.00 0.00 N ATOM 1013 CA LEU A 64 15.424 2.744 -4.815 1.00 0.00 C ATOM 1014 C LEU A 64 15.008 4.160 -4.432 1.00 0.00 C ATOM 1015 O LEU A 64 15.680 4.825 -3.641 1.00 0.00 O ATOM 1016 CB LEU A 64 15.931 2.734 -6.266 1.00 0.00 C ATOM 1017 CG LEU A 64 17.046 3.777 -6.444 1.00 0.00 C ATOM 1018 CD1 LEU A 64 18.172 3.513 -5.433 1.00 0.00 C ATOM 1019 CD2 LEU A 64 17.601 3.688 -7.867 1.00 0.00 C ATOM 0 H LEU A 64 13.973 1.422 -5.548 1.00 0.00 H new ATOM 0 HA LEU A 64 16.222 2.420 -4.147 1.00 0.00 H new ATOM 0 HB2 LEU A 64 16.306 1.743 -6.522 1.00 0.00 H new ATOM 0 HB3 LEU A 64 15.109 2.950 -6.948 1.00 0.00 H new ATOM 0 HG LEU A 64 16.640 4.774 -6.273 1.00 0.00 H new ATOM 0 HD11 LEU A 64 18.960 4.255 -5.564 1.00 0.00 H new ATOM 0 HD12 LEU A 64 17.775 3.580 -4.420 1.00 0.00 H new ATOM 0 HD13 LEU A 64 18.582 2.516 -5.597 1.00 0.00 H new ATOM 0 HD21 LEU A 64 18.392 4.427 -7.996 1.00 0.00 H new ATOM 0 HD22 LEU A 64 18.005 2.690 -8.038 1.00 0.00 H new ATOM 0 HD23 LEU A 64 16.802 3.884 -8.582 1.00 0.00 H new ATOM 1031 N LEU A 65 13.908 4.626 -5.015 1.00 0.00 N ATOM 1032 CA LEU A 65 13.436 5.972 -4.739 1.00 0.00 C ATOM 1033 C LEU A 65 13.016 6.100 -3.275 1.00 0.00 C ATOM 1034 O LEU A 65 13.381 7.052 -2.589 1.00 0.00 O ATOM 1035 CB LEU A 65 12.241 6.296 -5.657 1.00 0.00 C ATOM 1036 CG LEU A 65 12.156 7.809 -5.893 1.00 0.00 C ATOM 1037 CD1 LEU A 65 11.006 8.115 -6.853 1.00 0.00 C ATOM 1038 CD2 LEU A 65 11.934 8.540 -4.561 1.00 0.00 C ATOM 0 H LEU A 65 13.335 4.097 -5.673 1.00 0.00 H new ATOM 0 HA LEU A 65 14.245 6.677 -4.931 1.00 0.00 H new ATOM 0 HB2 LEU A 65 12.352 5.777 -6.609 1.00 0.00 H new ATOM 0 HB3 LEU A 65 11.316 5.938 -5.204 1.00 0.00 H new ATOM 0 HG LEU A 65 13.092 8.154 -6.331 1.00 0.00 H new ATOM 0 HD11 LEU A 65 10.947 9.191 -7.019 1.00 0.00 H new ATOM 0 HD12 LEU A 65 11.181 7.610 -7.803 1.00 0.00 H new ATOM 0 HD13 LEU A 65 10.069 7.763 -6.422 1.00 0.00 H new ATOM 0 HD21 LEU A 65 11.875 9.614 -4.740 1.00 0.00 H new ATOM 0 HD22 LEU A 65 11.004 8.196 -4.108 1.00 0.00 H new ATOM 0 HD23 LEU A 65 12.765 8.330 -3.888 1.00 0.00 H new ATOM 1050 N ILE A 66 12.251 5.126 -2.802 1.00 0.00 N ATOM 1051 CA ILE A 66 11.784 5.135 -1.417 1.00 0.00 C ATOM 1052 C ILE A 66 11.757 3.723 -0.857 1.00 0.00 C ATOM 1053 O ILE A 66 11.381 2.777 -1.550 1.00 0.00 O ATOM 1054 CB ILE A 66 10.381 5.743 -1.346 1.00 0.00 C ATOM 1055 CG1 ILE A 66 9.954 5.852 0.122 1.00 0.00 C ATOM 1056 CG2 ILE A 66 9.390 4.851 -2.102 1.00 0.00 C ATOM 1057 CD1 ILE A 66 8.690 6.710 0.228 1.00 0.00 C ATOM 0 H ILE A 66 11.941 4.324 -3.350 1.00 0.00 H new ATOM 0 HA ILE A 66 12.471 5.737 -0.822 1.00 0.00 H new ATOM 0 HB ILE A 66 10.390 6.733 -1.802 1.00 0.00 H new ATOM 0 HG12 ILE A 66 9.767 4.859 0.531 1.00 0.00 H new ATOM 0 HG13 ILE A 66 10.756 6.294 0.713 1.00 0.00 H new ATOM 0 HG21 ILE A 66 8.393 5.288 -2.048 1.00 0.00 H new ATOM 0 HG22 ILE A 66 9.695 4.771 -3.145 1.00 0.00 H new ATOM 0 HG23 ILE A 66 9.376 3.859 -1.651 1.00 0.00 H new ATOM 0 HD11 ILE A 66 8.388 6.786 1.273 1.00 0.00 H new ATOM 0 HD12 ILE A 66 8.893 7.706 -0.165 1.00 0.00 H new ATOM 0 HD13 ILE A 66 7.888 6.249 -0.349 1.00 0.00 H new ATOM 1069 N SER A 67 12.163 3.586 0.401 1.00 0.00 N ATOM 1070 CA SER A 67 12.188 2.278 1.049 1.00 0.00 C ATOM 1071 C SER A 67 10.864 2.008 1.765 1.00 0.00 C ATOM 1072 O SER A 67 10.104 2.934 2.062 1.00 0.00 O ATOM 1073 CB SER A 67 13.354 2.216 2.052 1.00 0.00 C ATOM 1074 OG SER A 67 14.369 1.376 1.526 1.00 0.00 O ATOM 0 H SER A 67 12.477 4.358 0.989 1.00 0.00 H new ATOM 0 HA SER A 67 12.329 1.512 0.287 1.00 0.00 H new ATOM 0 HB2 SER A 67 13.749 3.216 2.233 1.00 0.00 H new ATOM 0 HB3 SER A 67 13.006 1.832 3.011 1.00 0.00 H new ATOM 0 HG SER A 67 15.117 1.332 2.158 1.00 0.00 H new ATOM 1080 N PRO A 68 10.587 0.763 2.053 1.00 0.00 N ATOM 1081 CA PRO A 68 9.337 0.358 2.761 1.00 0.00 C ATOM 1082 C PRO A 68 9.283 0.909 4.185 1.00 0.00 C ATOM 1083 O PRO A 68 8.207 1.090 4.751 1.00 0.00 O ATOM 1084 CB PRO A 68 9.394 -1.182 2.755 1.00 0.00 C ATOM 1085 CG PRO A 68 10.842 -1.519 2.575 1.00 0.00 C ATOM 1086 CD PRO A 68 11.437 -0.398 1.731 1.00 0.00 C ATOM 0 HA PRO A 68 8.442 0.750 2.277 1.00 0.00 H new ATOM 0 HB2 PRO A 68 9.006 -1.594 3.687 1.00 0.00 H new ATOM 0 HB3 PRO A 68 8.790 -1.596 1.948 1.00 0.00 H new ATOM 0 HG2 PRO A 68 11.347 -1.592 3.538 1.00 0.00 H new ATOM 0 HG3 PRO A 68 10.959 -2.483 2.080 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.481 -0.214 1.986 1.00 0.00 H new ATOM 0 HD3 PRO A 68 11.406 -0.636 0.668 1.00 0.00 H new ATOM 1094 N PHE A 69 10.450 1.172 4.757 1.00 0.00 N ATOM 1095 CA PHE A 69 10.519 1.696 6.115 1.00 0.00 C ATOM 1096 C PHE A 69 9.824 3.051 6.200 1.00 0.00 C ATOM 1097 O PHE A 69 9.149 3.354 7.180 1.00 0.00 O ATOM 1098 CB PHE A 69 11.979 1.838 6.549 1.00 0.00 C ATOM 1099 CG PHE A 69 12.583 0.467 6.745 1.00 0.00 C ATOM 1100 CD1 PHE A 69 12.391 -0.215 7.953 1.00 0.00 C ATOM 1101 CD2 PHE A 69 13.336 -0.121 5.722 1.00 0.00 C ATOM 1102 CE1 PHE A 69 12.951 -1.484 8.136 1.00 0.00 C ATOM 1103 CE2 PHE A 69 13.895 -1.391 5.905 1.00 0.00 C ATOM 1104 CZ PHE A 69 13.704 -2.073 7.111 1.00 0.00 C ATOM 0 H PHE A 69 11.355 1.033 4.307 1.00 0.00 H new ATOM 0 HA PHE A 69 10.012 0.998 6.781 1.00 0.00 H new ATOM 0 HB2 PHE A 69 12.541 2.390 5.796 1.00 0.00 H new ATOM 0 HB3 PHE A 69 12.040 2.410 7.475 1.00 0.00 H new ATOM 0 HD1 PHE A 69 11.811 0.238 8.743 1.00 0.00 H new ATOM 0 HD2 PHE A 69 13.486 0.406 4.791 1.00 0.00 H new ATOM 0 HE1 PHE A 69 12.803 -2.010 9.068 1.00 0.00 H new ATOM 0 HE2 PHE A 69 14.474 -1.845 5.114 1.00 0.00 H new ATOM 0 HZ PHE A 69 14.136 -3.053 7.252 1.00 0.00 H new ATOM 1114 N GLN A 70 9.995 3.861 5.160 1.00 0.00 N ATOM 1115 CA GLN A 70 9.381 5.182 5.125 1.00 0.00 C ATOM 1116 C GLN A 70 7.862 5.067 5.100 1.00 0.00 C ATOM 1117 O GLN A 70 7.160 5.814 5.782 1.00 0.00 O ATOM 1118 CB GLN A 70 9.862 5.948 3.889 1.00 0.00 C ATOM 1119 CG GLN A 70 9.247 7.346 3.887 1.00 0.00 C ATOM 1120 CD GLN A 70 9.900 8.203 2.807 1.00 0.00 C ATOM 1121 OE1 GLN A 70 11.018 7.918 2.381 1.00 0.00 O ATOM 1122 NE2 GLN A 70 9.264 9.238 2.332 1.00 0.00 N ATOM 0 H GLN A 70 10.550 3.628 4.336 1.00 0.00 H new ATOM 0 HA GLN A 70 9.675 5.724 6.024 1.00 0.00 H new ATOM 0 HB2 GLN A 70 10.950 6.017 3.891 1.00 0.00 H new ATOM 0 HB3 GLN A 70 9.578 5.413 2.983 1.00 0.00 H new ATOM 0 HG2 GLN A 70 8.174 7.280 3.710 1.00 0.00 H new ATOM 0 HG3 GLN A 70 9.381 7.812 4.863 1.00 0.00 H new ATOM 0 HE21 GLN A 70 8.337 9.473 2.686 1.00 0.00 H new ATOM 0 HE22 GLN A 70 9.694 9.812 1.607 1.00 0.00 H new ATOM 1131 N ILE A 71 7.358 4.116 4.318 1.00 0.00 N ATOM 1132 CA ILE A 71 5.919 3.906 4.224 1.00 0.00 C ATOM 1133 C ILE A 71 5.357 3.470 5.574 1.00 0.00 C ATOM 1134 O ILE A 71 4.312 3.954 6.007 1.00 0.00 O ATOM 1135 CB ILE A 71 5.616 2.839 3.168 1.00 0.00 C ATOM 1136 CG1 ILE A 71 5.957 3.386 1.778 1.00 0.00 C ATOM 1137 CG2 ILE A 71 4.131 2.470 3.217 1.00 0.00 C ATOM 1138 CD1 ILE A 71 5.937 2.246 0.759 1.00 0.00 C ATOM 0 H ILE A 71 7.919 3.485 3.746 1.00 0.00 H new ATOM 0 HA ILE A 71 5.447 4.845 3.933 1.00 0.00 H new ATOM 0 HB ILE A 71 6.216 1.952 3.371 1.00 0.00 H new ATOM 0 HG12 ILE A 71 5.239 4.155 1.493 1.00 0.00 H new ATOM 0 HG13 ILE A 71 6.940 3.857 1.793 1.00 0.00 H new ATOM 0 HG21 ILE A 71 3.920 1.711 2.464 1.00 0.00 H new ATOM 0 HG22 ILE A 71 3.885 2.080 4.205 1.00 0.00 H new ATOM 0 HG23 ILE A 71 3.529 3.356 3.017 1.00 0.00 H new ATOM 0 HD11 ILE A 71 6.180 2.637 -0.229 1.00 0.00 H new ATOM 0 HD12 ILE A 71 6.672 1.492 1.042 1.00 0.00 H new ATOM 0 HD13 ILE A 71 4.945 1.795 0.737 1.00 0.00 H new ATOM 1150 N ALA A 72 6.055 2.550 6.233 1.00 0.00 N ATOM 1151 CA ALA A 72 5.612 2.056 7.530 1.00 0.00 C ATOM 1152 C ALA A 72 5.617 3.182 8.558 1.00 0.00 C ATOM 1153 O ALA A 72 4.689 3.311 9.356 1.00 0.00 O ATOM 1154 CB ALA A 72 6.532 0.929 8.001 1.00 0.00 C ATOM 0 H ALA A 72 6.922 2.135 5.893 1.00 0.00 H new ATOM 0 HA ALA A 72 4.596 1.675 7.427 1.00 0.00 H new ATOM 0 HB1 ALA A 72 6.194 0.565 8.971 1.00 0.00 H new ATOM 0 HB2 ALA A 72 6.507 0.113 7.279 1.00 0.00 H new ATOM 0 HB3 ALA A 72 7.551 1.304 8.089 1.00 0.00 H new ATOM 1160 N LYS A 73 6.662 4.000 8.526 1.00 0.00 N ATOM 1161 CA LYS A 73 6.775 5.117 9.453 1.00 0.00 C ATOM 1162 C LYS A 73 5.638 6.105 9.243 1.00 0.00 C ATOM 1163 O LYS A 73 5.099 6.653 10.203 1.00 0.00 O ATOM 1164 CB LYS A 73 8.117 5.826 9.253 1.00 0.00 C ATOM 1165 CG LYS A 73 9.267 4.907 9.708 1.00 0.00 C ATOM 1166 CD LYS A 73 9.502 5.069 11.216 1.00 0.00 C ATOM 1167 CE LYS A 73 10.710 4.239 11.634 1.00 0.00 C ATOM 1168 NZ LYS A 73 10.413 2.794 11.428 1.00 0.00 N ATOM 0 H LYS A 73 7.439 3.911 7.871 1.00 0.00 H new ATOM 0 HA LYS A 73 6.717 4.729 10.470 1.00 0.00 H new ATOM 0 HB2 LYS A 73 8.245 6.092 8.204 1.00 0.00 H new ATOM 0 HB3 LYS A 73 8.136 6.756 9.822 1.00 0.00 H new ATOM 0 HG2 LYS A 73 9.027 3.869 9.478 1.00 0.00 H new ATOM 0 HG3 LYS A 73 10.178 5.152 9.161 1.00 0.00 H new ATOM 0 HD2 LYS A 73 9.667 6.119 11.458 1.00 0.00 H new ATOM 0 HD3 LYS A 73 8.619 4.749 11.769 1.00 0.00 H new ATOM 0 HE2 LYS A 73 11.584 4.529 11.050 1.00 0.00 H new ATOM 0 HE3 LYS A 73 10.949 4.427 12.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 10.662 2.263 12.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 9.400 2.673 11.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 10.970 2.436 10.626 1.00 0.00 H new ATOM 1182 N ALA A 74 5.282 6.330 7.984 1.00 0.00 N ATOM 1183 CA ALA A 74 4.208 7.260 7.662 1.00 0.00 C ATOM 1184 C ALA A 74 2.894 6.791 8.279 1.00 0.00 C ATOM 1185 O ALA A 74 2.101 7.597 8.765 1.00 0.00 O ATOM 1186 CB ALA A 74 4.057 7.371 6.140 1.00 0.00 C ATOM 0 H ALA A 74 5.717 5.885 7.176 1.00 0.00 H new ATOM 0 HA ALA A 74 4.457 8.238 8.073 1.00 0.00 H new ATOM 0 HB1 ALA A 74 3.253 8.068 5.904 1.00 0.00 H new ATOM 0 HB2 ALA A 74 4.989 7.733 5.707 1.00 0.00 H new ATOM 0 HB3 ALA A 74 3.821 6.391 5.725 1.00 0.00 H new ATOM 1192 N LEU A 75 2.668 5.484 8.253 1.00 0.00 N ATOM 1193 CA LEU A 75 1.449 4.917 8.816 1.00 0.00 C ATOM 1194 C LEU A 75 1.404 5.112 10.324 1.00 0.00 C ATOM 1195 O LEU A 75 0.350 5.408 10.889 1.00 0.00 O ATOM 1196 CB LEU A 75 1.369 3.425 8.488 1.00 0.00 C ATOM 1197 CG LEU A 75 1.160 3.242 6.977 1.00 0.00 C ATOM 1198 CD1 LEU A 75 1.370 1.768 6.611 1.00 0.00 C ATOM 1199 CD2 LEU A 75 -0.265 3.673 6.576 1.00 0.00 C ATOM 0 H LEU A 75 3.308 4.800 7.851 1.00 0.00 H new ATOM 0 HA LEU A 75 0.597 5.434 8.375 1.00 0.00 H new ATOM 0 HB2 LEU A 75 2.284 2.923 8.803 1.00 0.00 H new ATOM 0 HB3 LEU A 75 0.548 2.965 9.038 1.00 0.00 H new ATOM 0 HG LEU A 75 1.879 3.863 6.442 1.00 0.00 H new ATOM 0 HD11 LEU A 75 1.222 1.635 5.539 1.00 0.00 H new ATOM 0 HD12 LEU A 75 2.383 1.468 6.878 1.00 0.00 H new ATOM 0 HD13 LEU A 75 0.654 1.152 7.155 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -0.398 3.537 5.503 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -0.993 3.064 7.111 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -0.413 4.723 6.830 1.00 0.00 H new ATOM 1211 N ASN A 76 2.548 4.935 10.969 1.00 0.00 N ATOM 1212 CA ASN A 76 2.631 5.083 12.416 1.00 0.00 C ATOM 1213 C ASN A 76 2.267 6.505 12.829 1.00 0.00 C ATOM 1214 O ASN A 76 1.604 6.715 13.845 1.00 0.00 O ATOM 1215 CB ASN A 76 4.047 4.759 12.895 1.00 0.00 C ATOM 1216 CG ASN A 76 4.317 3.265 12.759 1.00 0.00 C ATOM 1217 OD1 ASN A 76 3.945 2.485 13.636 1.00 0.00 O ATOM 1218 ND2 ASN A 76 4.941 2.817 11.705 1.00 0.00 N ATOM 0 H ASN A 76 3.428 4.690 10.516 1.00 0.00 H new ATOM 0 HA ASN A 76 1.926 4.390 12.874 1.00 0.00 H new ATOM 0 HB2 ASN A 76 4.775 5.323 12.311 1.00 0.00 H new ATOM 0 HB3 ASN A 76 4.167 5.065 13.934 1.00 0.00 H new ATOM 0 HD21 ASN A 76 5.122 1.818 11.606 1.00 0.00 H new ATOM 0 HD22 ASN A 76 5.248 3.466 10.980 1.00 0.00 H new ATOM 1225 N GLU A 77 2.705 7.478 12.038 1.00 0.00 N ATOM 1226 CA GLU A 77 2.418 8.877 12.336 1.00 0.00 C ATOM 1227 C GLU A 77 0.927 9.084 12.570 1.00 0.00 C ATOM 1228 O GLU A 77 0.527 9.819 13.472 1.00 0.00 O ATOM 1229 CB GLU A 77 2.884 9.766 11.181 1.00 0.00 C ATOM 1230 CG GLU A 77 4.412 9.802 11.143 1.00 0.00 C ATOM 1231 CD GLU A 77 4.886 10.619 9.947 1.00 0.00 C ATOM 1232 OE1 GLU A 77 4.040 11.092 9.205 1.00 0.00 O ATOM 1233 OE2 GLU A 77 6.088 10.758 9.789 1.00 0.00 O ATOM 0 H GLU A 77 3.255 7.327 11.193 1.00 0.00 H new ATOM 0 HA GLU A 77 2.956 9.150 13.244 1.00 0.00 H new ATOM 0 HB2 GLU A 77 2.496 9.385 10.236 1.00 0.00 H new ATOM 0 HB3 GLU A 77 2.490 10.775 11.304 1.00 0.00 H new ATOM 0 HG2 GLU A 77 4.797 10.237 12.066 1.00 0.00 H new ATOM 0 HG3 GLU A 77 4.806 8.788 11.080 1.00 0.00 H new ATOM 1240 N ALA A 78 0.108 8.428 11.756 1.00 0.00 N ATOM 1241 CA ALA A 78 -1.342 8.545 11.887 1.00 0.00 C ATOM 1242 C ALA A 78 -1.854 7.630 12.992 1.00 0.00 C ATOM 1243 O ALA A 78 -2.959 7.099 12.905 1.00 0.00 O ATOM 1244 CB ALA A 78 -2.015 8.182 10.564 1.00 0.00 C ATOM 0 H ALA A 78 0.419 7.814 11.003 1.00 0.00 H new ATOM 0 HA ALA A 78 -1.585 9.576 12.145 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -3.096 8.271 10.669 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -1.669 8.858 9.782 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -1.760 7.157 10.295 1.00 0.00 H new ATOM 1308 N ALA A 82 1.951 -0.071 12.141 1.00 0.00 N ATOM 1309 CA ALA A 82 2.063 -1.020 11.034 1.00 0.00 C ATOM 1310 C ALA A 82 3.508 -1.449 10.845 1.00 0.00 C ATOM 1311 O ALA A 82 4.427 -0.648 10.996 1.00 0.00 O ATOM 1312 CB ALA A 82 1.544 -0.383 9.744 1.00 0.00 C ATOM 0 HA ALA A 82 1.463 -1.898 11.271 1.00 0.00 H new ATOM 0 HB1 ALA A 82 1.631 -1.097 8.925 1.00 0.00 H new ATOM 0 HB2 ALA A 82 0.498 -0.103 9.872 1.00 0.00 H new ATOM 0 HB3 ALA A 82 2.132 0.506 9.515 1.00 0.00 H new ATOM 1318 N ASN A 83 3.701 -2.727 10.526 1.00 0.00 N ATOM 1319 CA ASN A 83 5.051 -3.266 10.328 1.00 0.00 C ATOM 1320 C ASN A 83 5.109 -4.097 9.050 1.00 0.00 C ATOM 1321 O ASN A 83 4.139 -4.760 8.683 1.00 0.00 O ATOM 1322 CB ASN A 83 5.454 -4.138 11.543 1.00 0.00 C ATOM 1323 CG ASN A 83 4.538 -3.842 12.724 1.00 0.00 C ATOM 1324 OD1 ASN A 83 4.918 -3.119 13.645 1.00 0.00 O ATOM 1325 ND2 ASN A 83 3.337 -4.358 12.742 1.00 0.00 N ATOM 0 H ASN A 83 2.950 -3.405 10.399 1.00 0.00 H new ATOM 0 HA ASN A 83 5.750 -2.434 10.236 1.00 0.00 H new ATOM 0 HB2 ASN A 83 5.392 -5.194 11.280 1.00 0.00 H new ATOM 0 HB3 ASN A 83 6.490 -3.938 11.817 1.00 0.00 H new ATOM 0 HD21 ASN A 83 2.709 -4.162 13.522 1.00 0.00 H new ATOM 0 HD22 ASN A 83 3.027 -4.956 11.976 1.00 0.00 H new ATOM 1332 N VAL A 84 6.259 -4.070 8.391 1.00 0.00 N ATOM 1333 CA VAL A 84 6.443 -4.839 7.167 1.00 0.00 C ATOM 1334 C VAL A 84 6.272 -6.327 7.450 1.00 0.00 C ATOM 1335 O VAL A 84 6.624 -6.805 8.529 1.00 0.00 O ATOM 1336 CB VAL A 84 7.837 -4.584 6.592 1.00 0.00 C ATOM 1337 CG1 VAL A 84 8.070 -5.497 5.387 1.00 0.00 C ATOM 1338 CG2 VAL A 84 7.942 -3.124 6.156 1.00 0.00 C ATOM 0 H VAL A 84 7.073 -3.528 8.680 1.00 0.00 H new ATOM 0 HA VAL A 84 5.692 -4.525 6.442 1.00 0.00 H new ATOM 0 HB VAL A 84 8.590 -4.794 7.352 1.00 0.00 H new ATOM 0 HG11 VAL A 84 9.064 -5.314 4.979 1.00 0.00 H new ATOM 0 HG12 VAL A 84 7.992 -6.538 5.699 1.00 0.00 H new ATOM 0 HG13 VAL A 84 7.320 -5.290 4.623 1.00 0.00 H new ATOM 0 HG21 VAL A 84 8.934 -2.937 5.745 1.00 0.00 H new ATOM 0 HG22 VAL A 84 7.190 -2.916 5.395 1.00 0.00 H new ATOM 0 HG23 VAL A 84 7.777 -2.475 7.016 1.00 0.00 H new