USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 294 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 44 MET CE :methyl -141:sc= -3.62! (180deg=-4.97!) USER MOD Set 1.2: A 53 THR OG1 : rot 37:sc= -0.514 USER MOD Set 2.1: A 32 CYS SG : rot -148:sc= -0.0828 USER MOD Set 2.2: A 34 THR OG1 : rot -120:sc= 0 USER MOD Set 2.3: A 48 HIS :FLIP no HD1:sc= -4.11! C(o=-7.9!,f=-7.3!) USER MOD Set 2.4: A 51 HIS : no HD1:sc= -3.12! C(o=-7.3!,f=-7.9!) USER MOD Set 3.1: A 28 MET CE :methyl -151:sc= -0.509 (180deg=-1.39) USER MOD Set 3.2: A 38 CYS SG : rot 29:sc= -0.164 USER MOD Set 4.1: A 21 CYS SG : rot 143:sc= 0.787 USER MOD Set 4.2: A 24 HIS : no HE2:sc= -0.048 X(o=0.21,f=-0.1) USER MOD Set 4.3: A 40 CYS SG : rot -41:sc= 0.584 USER MOD Set 4.4: A 43 CYS SG : rot 180:sc= -1.11 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 GLN :FLIP amide:sc= -0.507 F(o=-1.6!,f=-0.51) USER MOD Single : A 36 GLN : amide:sc= 0.0549 X(o=0.055,f=-0.12) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 165:sc= -1.14 USER MOD Single : A 46 GLN : amide:sc= -0.0402 K(o=-0.04,f=-1.6!) USER MOD Single : A 49 LYS NZ :NH3+ -137:sc= 1.23 (180deg=0.186) USER MOD Single : A 50 ASN :FLIP amide:sc= -0.127 F(o=-1.8!,f=-0.13) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 126:sc= -0.453 USER MOD ----------------------------------------------------------------- ATOM 274 N LYS A 20 2.774 9.631 -2.269 1.00 0.00 N ATOM 275 CA LYS A 20 1.519 9.905 -1.579 1.00 0.00 C ATOM 276 C LYS A 20 0.329 9.682 -2.506 1.00 0.00 C ATOM 277 O LYS A 20 0.473 9.684 -3.729 1.00 0.00 O ATOM 278 CB LYS A 20 1.506 11.341 -1.051 1.00 0.00 C ATOM 279 CG LYS A 20 2.079 11.480 0.349 1.00 0.00 C ATOM 280 CD LYS A 20 2.728 12.838 0.554 1.00 0.00 C ATOM 281 CE LYS A 20 2.665 13.272 2.010 1.00 0.00 C ATOM 282 NZ LYS A 20 2.969 14.721 2.171 1.00 0.00 N ATOM 0 HA LYS A 20 1.437 9.215 -0.739 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.075 11.975 -1.732 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.481 11.711 -1.053 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.286 11.340 1.083 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.815 10.694 0.522 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.768 12.798 0.230 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.228 13.579 -0.070 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.672 13.063 2.409 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.373 12.685 2.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.916 14.977 3.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.926 14.917 1.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.278 15.283 1.634 1.00 0.00 H new ATOM 296 N CYS A 21 -0.847 9.491 -1.917 1.00 0.00 N ATOM 297 CA CYS A 21 -2.063 9.268 -2.690 1.00 0.00 C ATOM 298 C CYS A 21 -2.483 10.539 -3.422 1.00 0.00 C ATOM 299 O CYS A 21 -2.652 11.603 -2.825 1.00 0.00 O ATOM 300 CB CYS A 21 -3.194 8.796 -1.775 1.00 0.00 C ATOM 301 SG CYS A 21 -4.703 8.287 -2.659 1.00 0.00 S ATOM 0 H CYS A 21 -0.983 9.486 -0.906 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.857 8.495 -3.430 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.837 7.958 -1.176 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.445 9.599 -1.082 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.233 7.263 -2.058 1.00 0.00 H new ATOM 306 N PRO A 22 -2.656 10.429 -4.748 1.00 0.00 N ATOM 307 CA PRO A 22 -3.059 11.559 -5.590 1.00 0.00 C ATOM 308 C PRO A 22 -4.502 11.984 -5.338 1.00 0.00 C ATOM 309 O PRO A 22 -4.908 13.085 -5.708 1.00 0.00 O ATOM 310 CB PRO A 22 -2.903 11.014 -7.012 1.00 0.00 C ATOM 311 CG PRO A 22 -3.048 9.538 -6.871 1.00 0.00 C ATOM 312 CD PRO A 22 -2.472 9.192 -5.526 1.00 0.00 C ATOM 0 HA PRO A 22 -2.462 12.449 -5.391 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.662 11.424 -7.678 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.933 11.278 -7.433 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.095 9.241 -6.935 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.519 9.016 -7.668 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.993 8.350 -5.071 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.420 8.915 -5.598 1.00 0.00 H new ATOM 320 N VAL A 23 -5.272 11.104 -4.706 1.00 0.00 N ATOM 321 CA VAL A 23 -6.669 11.389 -4.404 1.00 0.00 C ATOM 322 C VAL A 23 -6.818 11.986 -3.009 1.00 0.00 C ATOM 323 O VAL A 23 -7.644 12.872 -2.786 1.00 0.00 O ATOM 324 CB VAL A 23 -7.535 10.119 -4.502 1.00 0.00 C ATOM 325 CG1 VAL A 23 -8.987 10.436 -4.177 1.00 0.00 C ATOM 326 CG2 VAL A 23 -7.413 9.497 -5.885 1.00 0.00 C ATOM 0 H VAL A 23 -4.951 10.188 -4.393 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.012 12.112 -5.144 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.174 9.396 -3.770 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.583 9.527 -4.251 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.055 10.833 -3.164 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.365 11.176 -4.882 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -8.031 8.601 -5.937 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.747 10.212 -6.636 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.373 9.232 -6.074 1.00 0.00 H new ATOM 336 N HIS A 24 -6.014 11.496 -2.072 1.00 0.00 N ATOM 337 CA HIS A 24 -6.055 11.982 -0.697 1.00 0.00 C ATOM 338 C HIS A 24 -4.848 12.865 -0.397 1.00 0.00 C ATOM 339 O HIS A 24 -4.989 13.968 0.131 1.00 0.00 O ATOM 340 CB HIS A 24 -6.098 10.807 0.281 1.00 0.00 C ATOM 341 CG HIS A 24 -7.401 10.069 0.273 1.00 0.00 C ATOM 342 ND1 HIS A 24 -7.652 8.992 -0.551 1.00 0.00 N ATOM 343 CD2 HIS A 24 -8.529 10.257 0.997 1.00 0.00 C ATOM 344 CE1 HIS A 24 -8.878 8.551 -0.335 1.00 0.00 C ATOM 345 NE2 HIS A 24 -9.432 9.301 0.600 1.00 0.00 N ATOM 0 H HIS A 24 -5.326 10.762 -2.239 1.00 0.00 H new ATOM 0 HA HIS A 24 -6.959 12.579 -0.576 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.295 10.112 0.037 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.905 11.176 1.288 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.993 8.598 -1.223 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.689 11.017 1.747 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.348 7.718 -0.838 1.00 0.00 H new ATOM 353 N GLY A 25 -3.661 12.372 -0.736 1.00 0.00 N ATOM 354 CA GLY A 25 -2.446 13.129 -0.493 1.00 0.00 C ATOM 355 C GLY A 25 -1.690 12.638 0.725 1.00 0.00 C ATOM 356 O GLY A 25 -0.965 13.400 1.364 1.00 0.00 O ATOM 0 H GLY A 25 -3.519 11.462 -1.175 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.800 13.064 -1.368 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.698 14.181 -0.361 1.00 0.00 H new ATOM 360 N LYS A 26 -1.859 11.360 1.048 1.00 0.00 N ATOM 361 CA LYS A 26 -1.187 10.766 2.198 1.00 0.00 C ATOM 362 C LYS A 26 -0.209 9.682 1.757 1.00 0.00 C ATOM 363 O LYS A 26 -0.484 8.925 0.825 1.00 0.00 O ATOM 364 CB LYS A 26 -2.215 10.177 3.167 1.00 0.00 C ATOM 365 CG LYS A 26 -3.244 11.185 3.649 1.00 0.00 C ATOM 366 CD LYS A 26 -2.641 12.167 4.639 1.00 0.00 C ATOM 367 CE LYS A 26 -3.678 12.660 5.637 1.00 0.00 C ATOM 368 NZ LYS A 26 -3.240 13.908 6.321 1.00 0.00 N ATOM 0 H LYS A 26 -2.456 10.716 0.529 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.627 11.551 2.705 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.730 9.350 2.678 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.693 9.763 4.029 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.649 11.729 2.796 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.077 10.661 4.117 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.819 11.689 5.173 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.220 13.016 4.100 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.621 12.840 5.121 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.864 11.885 6.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.974 14.212 6.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.353 13.730 6.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.087 14.656 5.614 1.00 0.00 H new ATOM 382 N THR A 27 0.934 9.612 2.432 1.00 0.00 N ATOM 383 CA THR A 27 1.952 8.620 2.110 1.00 0.00 C ATOM 384 C THR A 27 1.359 7.217 2.067 1.00 0.00 C ATOM 385 O THR A 27 1.189 6.573 3.101 1.00 0.00 O ATOM 386 CB THR A 27 3.105 8.647 3.131 1.00 0.00 C ATOM 387 OG1 THR A 27 3.742 9.929 3.117 1.00 0.00 O ATOM 388 CG2 THR A 27 4.127 7.564 2.821 1.00 0.00 C ATOM 0 H THR A 27 1.178 10.231 3.205 1.00 0.00 H new ATOM 0 HA THR A 27 2.342 8.876 1.125 1.00 0.00 H new ATOM 0 HB THR A 27 2.689 8.460 4.121 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.473 9.938 3.770 1.00 0.00 H new ATOM 0 HG21 THR A 27 4.932 7.602 3.555 1.00 0.00 H new ATOM 0 HG22 THR A 27 3.645 6.587 2.861 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.537 7.725 1.824 1.00 0.00 H new ATOM 396 N MET A 28 1.047 6.748 0.863 1.00 0.00 N ATOM 397 CA MET A 28 0.474 5.419 0.686 1.00 0.00 C ATOM 398 C MET A 28 1.351 4.357 1.341 1.00 0.00 C ATOM 399 O MET A 28 2.323 3.891 0.749 1.00 0.00 O ATOM 400 CB MET A 28 0.303 5.108 -0.803 1.00 0.00 C ATOM 401 CG MET A 28 -0.581 6.105 -1.534 1.00 0.00 C ATOM 402 SD MET A 28 -0.681 5.777 -3.304 1.00 0.00 S ATOM 403 CE MET A 28 0.910 6.390 -3.853 1.00 0.00 C ATOM 0 H MET A 28 1.181 7.268 -0.004 1.00 0.00 H new ATOM 0 HA MET A 28 -0.504 5.405 1.168 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.284 5.089 -1.277 1.00 0.00 H new ATOM 0 HB3 MET A 28 -0.122 4.110 -0.911 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.583 6.078 -1.106 1.00 0.00 H new ATOM 0 HG3 MET A 28 -0.194 7.112 -1.376 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.830 6.740 -4.882 1.00 0.00 H new ATOM 0 HE2 MET A 28 1.223 7.215 -3.213 1.00 0.00 H new ATOM 0 HE3 MET A 28 1.647 5.589 -3.799 1.00 0.00 H new ATOM 413 N GLU A 29 1.001 3.981 2.567 1.00 0.00 N ATOM 414 CA GLU A 29 1.758 2.975 3.303 1.00 0.00 C ATOM 415 C GLU A 29 1.123 1.596 3.150 1.00 0.00 C ATOM 416 O GLU A 29 1.286 0.726 4.007 1.00 0.00 O ATOM 417 CB GLU A 29 1.842 3.349 4.784 1.00 0.00 C ATOM 418 CG GLU A 29 2.161 4.815 5.025 1.00 0.00 C ATOM 419 CD GLU A 29 2.908 5.044 6.324 1.00 0.00 C ATOM 420 OE1 GLU A 29 4.036 4.523 6.458 1.00 0.00 O ATOM 421 OE2 GLU A 29 2.367 5.742 7.206 1.00 0.00 O ATOM 0 H GLU A 29 0.198 4.358 3.071 1.00 0.00 H new ATOM 0 HA GLU A 29 2.765 2.940 2.888 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.894 3.108 5.265 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.606 2.736 5.262 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.758 5.194 4.195 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.233 5.387 5.038 1.00 0.00 H new ATOM 428 N LEU A 30 0.398 1.404 2.054 1.00 0.00 N ATOM 429 CA LEU A 30 -0.264 0.131 1.787 1.00 0.00 C ATOM 430 C LEU A 30 -0.166 -0.235 0.310 1.00 0.00 C ATOM 431 O LEU A 30 0.315 0.553 -0.505 1.00 0.00 O ATOM 432 CB LEU A 30 -1.732 0.199 2.211 1.00 0.00 C ATOM 433 CG LEU A 30 -2.008 0.820 3.581 1.00 0.00 C ATOM 434 CD1 LEU A 30 -3.362 1.511 3.591 1.00 0.00 C ATOM 435 CD2 LEU A 30 -1.940 -0.240 4.670 1.00 0.00 C ATOM 0 H LEU A 30 0.253 2.113 1.335 1.00 0.00 H new ATOM 0 HA LEU A 30 0.240 -0.641 2.367 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.280 0.768 1.460 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.138 -0.812 2.205 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.240 1.568 3.781 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.541 1.947 4.574 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.374 2.298 2.837 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.143 0.784 3.369 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.139 0.220 5.638 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.685 -1.011 4.474 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.947 -0.689 4.679 1.00 0.00 H new ATOM 447 N PHE A 31 -0.626 -1.435 -0.029 1.00 0.00 N ATOM 448 CA PHE A 31 -0.591 -1.905 -1.409 1.00 0.00 C ATOM 449 C PHE A 31 -1.723 -2.893 -1.676 1.00 0.00 C ATOM 450 O PHE A 31 -1.798 -3.952 -1.052 1.00 0.00 O ATOM 451 CB PHE A 31 0.757 -2.563 -1.712 1.00 0.00 C ATOM 452 CG PHE A 31 0.843 -3.144 -3.094 1.00 0.00 C ATOM 453 CD1 PHE A 31 1.172 -2.345 -4.177 1.00 0.00 C ATOM 454 CD2 PHE A 31 0.596 -4.490 -3.311 1.00 0.00 C ATOM 455 CE1 PHE A 31 1.251 -2.877 -5.450 1.00 0.00 C ATOM 456 CE2 PHE A 31 0.674 -5.028 -4.581 1.00 0.00 C ATOM 457 CZ PHE A 31 1.003 -4.221 -5.652 1.00 0.00 C ATOM 0 H PHE A 31 -1.027 -2.099 0.633 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.722 -1.043 -2.063 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.549 -1.825 -1.587 1.00 0.00 H new ATOM 0 HB3 PHE A 31 0.939 -3.352 -0.983 1.00 0.00 H new ATOM 0 HD1 PHE A 31 1.369 -1.294 -4.025 1.00 0.00 H new ATOM 0 HD2 PHE A 31 0.339 -5.126 -2.477 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.506 -2.243 -6.286 1.00 0.00 H new ATOM 0 HE2 PHE A 31 0.478 -6.079 -4.736 1.00 0.00 H new ATOM 0 HZ PHE A 31 1.066 -4.640 -6.646 1.00 0.00 H new ATOM 467 N CYS A 32 -2.602 -2.538 -2.607 1.00 0.00 N ATOM 468 CA CYS A 32 -3.732 -3.391 -2.957 1.00 0.00 C ATOM 469 C CYS A 32 -3.257 -4.667 -3.645 1.00 0.00 C ATOM 470 O CYS A 32 -2.382 -4.629 -4.510 1.00 0.00 O ATOM 471 CB CYS A 32 -4.703 -2.638 -3.868 1.00 0.00 C ATOM 472 SG CYS A 32 -6.409 -3.274 -3.825 1.00 0.00 S ATOM 0 H CYS A 32 -2.554 -1.665 -3.133 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.247 -3.666 -2.037 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.712 -1.586 -3.582 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.334 -2.686 -4.893 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.963 -3.108 -4.989 1.00 0.00 H new ATOM 477 N GLN A 33 -3.841 -5.796 -3.255 1.00 0.00 N ATOM 478 CA GLN A 33 -3.477 -7.083 -3.834 1.00 0.00 C ATOM 479 C GLN A 33 -4.369 -7.416 -5.025 1.00 0.00 C ATOM 480 O GLN A 33 -4.045 -8.287 -5.833 1.00 0.00 O ATOM 481 CB GLN A 33 -3.580 -8.187 -2.780 1.00 0.00 C ATOM 482 CG GLN A 33 -2.546 -8.070 -1.672 1.00 0.00 C ATOM 483 CD GLN A 33 -2.156 -9.416 -1.093 1.00 0.00 C ATOM 484 OE1 GLN A 33 -0.932 -9.511 -0.587 1.00 0.00 O flip ATOM 485 NE2 GLN A 33 -2.947 -10.360 -1.100 1.00 0.00 N flip ATOM 0 H GLN A 33 -4.568 -5.845 -2.541 1.00 0.00 H new ATOM 0 HA GLN A 33 -2.446 -7.018 -4.183 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.577 -8.165 -2.339 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.469 -9.155 -3.268 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.656 -7.575 -2.061 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -2.941 -7.437 -0.877 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -3.878 -10.242 -1.499 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -2.671 -11.260 -0.706 1.00 0.00 H new ATOM 494 N THR A 34 -5.495 -6.717 -5.129 1.00 0.00 N ATOM 495 CA THR A 34 -6.435 -6.939 -6.220 1.00 0.00 C ATOM 496 C THR A 34 -5.880 -6.412 -7.539 1.00 0.00 C ATOM 497 O THR A 34 -5.636 -7.178 -8.471 1.00 0.00 O ATOM 498 CB THR A 34 -7.791 -6.264 -5.940 1.00 0.00 C ATOM 499 OG1 THR A 34 -8.460 -6.936 -4.868 1.00 0.00 O ATOM 500 CG2 THR A 34 -8.669 -6.279 -7.182 1.00 0.00 C ATOM 0 H THR A 34 -5.778 -5.992 -4.470 1.00 0.00 H new ATOM 0 HA THR A 34 -6.583 -8.016 -6.295 1.00 0.00 H new ATOM 0 HB THR A 34 -7.605 -5.227 -5.658 1.00 0.00 H new ATOM 0 HG1 THR A 34 -9.320 -7.283 -5.185 1.00 0.00 H new ATOM 0 HG21 THR A 34 -9.621 -5.797 -6.960 1.00 0.00 H new ATOM 0 HG22 THR A 34 -8.169 -5.741 -7.988 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.847 -7.310 -7.489 1.00 0.00 H new ATOM 508 N ASP A 35 -5.683 -5.100 -7.610 1.00 0.00 N ATOM 509 CA ASP A 35 -5.155 -4.470 -8.815 1.00 0.00 C ATOM 510 C ASP A 35 -3.637 -4.345 -8.742 1.00 0.00 C ATOM 511 O ASP A 35 -2.999 -3.866 -9.679 1.00 0.00 O ATOM 512 CB ASP A 35 -5.784 -3.090 -9.012 1.00 0.00 C ATOM 513 CG ASP A 35 -6.164 -2.434 -7.699 1.00 0.00 C ATOM 514 OD1 ASP A 35 -5.277 -1.834 -7.058 1.00 0.00 O ATOM 515 OD2 ASP A 35 -7.349 -2.521 -7.312 1.00 0.00 O ATOM 0 H ASP A 35 -5.881 -4.452 -6.848 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.409 -5.101 -9.667 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -5.084 -2.448 -9.546 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -6.671 -3.184 -9.638 1.00 0.00 H new ATOM 520 N GLN A 36 -3.066 -4.778 -7.623 1.00 0.00 N ATOM 521 CA GLN A 36 -1.622 -4.713 -7.428 1.00 0.00 C ATOM 522 C GLN A 36 -1.115 -3.283 -7.590 1.00 0.00 C ATOM 523 O GLN A 36 -0.158 -3.032 -8.324 1.00 0.00 O ATOM 524 CB GLN A 36 -0.910 -5.635 -8.418 1.00 0.00 C ATOM 525 CG GLN A 36 -1.074 -7.112 -8.100 1.00 0.00 C ATOM 526 CD GLN A 36 -0.176 -7.569 -6.968 1.00 0.00 C ATOM 527 OE1 GLN A 36 1.038 -7.366 -7.003 1.00 0.00 O ATOM 528 NE2 GLN A 36 -0.769 -8.189 -5.954 1.00 0.00 N ATOM 0 H GLN A 36 -3.580 -5.177 -6.838 1.00 0.00 H new ATOM 0 HA GLN A 36 -1.402 -5.044 -6.413 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -1.293 -5.443 -9.420 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.152 -5.390 -8.430 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -2.113 -7.310 -7.837 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -0.854 -7.698 -8.992 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -1.778 -8.336 -5.966 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -0.215 -8.518 -5.163 1.00 0.00 H new ATOM 537 N THR A 37 -1.763 -2.349 -6.902 1.00 0.00 N ATOM 538 CA THR A 37 -1.379 -0.944 -6.971 1.00 0.00 C ATOM 539 C THR A 37 -1.189 -0.357 -5.577 1.00 0.00 C ATOM 540 O THR A 37 -1.577 -0.965 -4.579 1.00 0.00 O ATOM 541 CB THR A 37 -2.431 -0.111 -7.728 1.00 0.00 C ATOM 542 OG1 THR A 37 -1.816 1.047 -8.303 1.00 0.00 O ATOM 543 CG2 THR A 37 -3.556 0.315 -6.797 1.00 0.00 C ATOM 0 H THR A 37 -2.557 -2.540 -6.290 1.00 0.00 H new ATOM 0 HA THR A 37 -0.434 -0.901 -7.512 1.00 0.00 H new ATOM 0 HB THR A 37 -2.852 -0.730 -8.520 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.490 1.571 -8.784 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.287 0.902 -7.354 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.040 -0.569 -6.383 1.00 0.00 H new ATOM 0 HG23 THR A 37 -3.148 0.918 -5.986 1.00 0.00 H new ATOM 551 N CYS A 38 -0.591 0.828 -5.516 1.00 0.00 N ATOM 552 CA CYS A 38 -0.349 1.497 -4.243 1.00 0.00 C ATOM 553 C CYS A 38 -1.570 2.305 -3.814 1.00 0.00 C ATOM 554 O CYS A 38 -2.313 2.817 -4.651 1.00 0.00 O ATOM 555 CB CYS A 38 0.872 2.412 -4.348 1.00 0.00 C ATOM 556 SG CYS A 38 0.797 3.588 -5.720 1.00 0.00 S ATOM 0 H CYS A 38 -0.265 1.345 -6.333 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.157 0.733 -3.489 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.980 2.965 -3.415 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.765 1.797 -4.459 1.00 0.00 H new ATOM 0 HG CYS A 38 -0.445 3.868 -5.984 1.00 0.00 H new ATOM 562 N ILE A 39 -1.770 2.413 -2.505 1.00 0.00 N ATOM 563 CA ILE A 39 -2.901 3.157 -1.964 1.00 0.00 C ATOM 564 C ILE A 39 -2.655 3.553 -0.512 1.00 0.00 C ATOM 565 O ILE A 39 -1.774 3.006 0.151 1.00 0.00 O ATOM 566 CB ILE A 39 -4.204 2.341 -2.049 1.00 0.00 C ATOM 567 CG1 ILE A 39 -4.089 1.066 -1.211 1.00 0.00 C ATOM 568 CG2 ILE A 39 -4.525 2.003 -3.497 1.00 0.00 C ATOM 569 CD1 ILE A 39 -5.412 0.581 -0.663 1.00 0.00 C ATOM 0 H ILE A 39 -1.164 1.995 -1.799 1.00 0.00 H new ATOM 0 HA ILE A 39 -3.006 4.057 -2.570 1.00 0.00 H new ATOM 0 HB ILE A 39 -5.019 2.944 -1.649 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.647 0.278 -1.822 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.406 1.247 -0.381 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.449 1.426 -3.540 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.646 2.924 -4.067 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -3.711 1.416 -3.923 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.254 -0.326 -0.080 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.846 1.351 -0.026 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.091 0.368 -1.488 1.00 0.00 H new ATOM 581 N CYS A 40 -3.441 4.507 -0.024 1.00 0.00 N ATOM 582 CA CYS A 40 -3.311 4.976 1.350 1.00 0.00 C ATOM 583 C CYS A 40 -4.336 4.300 2.255 1.00 0.00 C ATOM 584 O CYS A 40 -5.185 3.539 1.790 1.00 0.00 O ATOM 585 CB CYS A 40 -3.483 6.495 1.411 1.00 0.00 C ATOM 586 SG CYS A 40 -5.154 7.072 0.968 1.00 0.00 S ATOM 0 H CYS A 40 -4.175 4.970 -0.560 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.313 4.716 1.703 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.248 6.837 2.419 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.760 6.959 0.740 1.00 0.00 H new ATOM 0 HG CYS A 40 -5.594 6.389 -0.047 1.00 0.00 H new ATOM 591 N TYR A 41 -4.252 4.584 3.550 1.00 0.00 N ATOM 592 CA TYR A 41 -5.171 4.002 4.521 1.00 0.00 C ATOM 593 C TYR A 41 -6.610 4.410 4.222 1.00 0.00 C ATOM 594 O TYR A 41 -7.524 3.585 4.265 1.00 0.00 O ATOM 595 CB TYR A 41 -4.790 4.435 5.938 1.00 0.00 C ATOM 596 CG TYR A 41 -4.136 5.797 6.000 1.00 0.00 C ATOM 597 CD1 TYR A 41 -4.898 6.949 6.149 1.00 0.00 C ATOM 598 CD2 TYR A 41 -2.756 5.931 5.909 1.00 0.00 C ATOM 599 CE1 TYR A 41 -4.305 8.196 6.205 1.00 0.00 C ATOM 600 CE2 TYR A 41 -2.154 7.173 5.966 1.00 0.00 C ATOM 601 CZ TYR A 41 -2.933 8.302 6.114 1.00 0.00 C ATOM 602 OH TYR A 41 -2.338 9.542 6.170 1.00 0.00 O ATOM 0 H TYR A 41 -3.557 5.214 3.952 1.00 0.00 H new ATOM 0 HA TYR A 41 -5.098 2.917 4.448 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -5.685 4.443 6.560 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -4.112 3.696 6.365 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -5.973 6.869 6.222 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -2.144 5.049 5.792 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -4.912 9.082 6.319 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -1.080 7.260 5.895 1.00 0.00 H new ATOM 0 HH TYR A 41 -1.377 9.437 6.332 1.00 0.00 H new ATOM 612 N LEU A 42 -6.804 5.689 3.918 1.00 0.00 N ATOM 613 CA LEU A 42 -8.132 6.209 3.610 1.00 0.00 C ATOM 614 C LEU A 42 -8.715 5.521 2.380 1.00 0.00 C ATOM 615 O LEU A 42 -9.931 5.495 2.187 1.00 0.00 O ATOM 616 CB LEU A 42 -8.069 7.720 3.381 1.00 0.00 C ATOM 617 CG LEU A 42 -7.436 8.543 4.504 1.00 0.00 C ATOM 618 CD1 LEU A 42 -7.225 9.982 4.057 1.00 0.00 C ATOM 619 CD2 LEU A 42 -8.300 8.492 5.755 1.00 0.00 C ATOM 0 H LEU A 42 -6.059 6.385 3.878 1.00 0.00 H new ATOM 0 HA LEU A 42 -8.782 6.003 4.461 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -7.511 7.905 2.463 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -9.083 8.085 3.217 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.464 8.112 4.741 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.774 10.553 4.869 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -6.565 10.001 3.190 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -8.185 10.425 3.792 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -7.834 9.083 6.543 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -9.287 8.898 5.532 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -8.399 7.458 6.087 1.00 0.00 H new ATOM 631 N CYS A 43 -7.840 4.961 1.551 1.00 0.00 N ATOM 632 CA CYS A 43 -8.266 4.271 0.340 1.00 0.00 C ATOM 633 C CYS A 43 -8.793 2.876 0.667 1.00 0.00 C ATOM 634 O CYS A 43 -9.937 2.545 0.356 1.00 0.00 O ATOM 635 CB CYS A 43 -7.105 4.170 -0.650 1.00 0.00 C ATOM 636 SG CYS A 43 -6.990 5.573 -1.807 1.00 0.00 S ATOM 0 H CYS A 43 -6.830 4.972 1.697 1.00 0.00 H new ATOM 0 HA CYS A 43 -9.072 4.848 -0.114 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -6.171 4.095 -0.092 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.209 3.248 -1.223 1.00 0.00 H new ATOM 0 HG CYS A 43 -5.977 5.397 -2.603 1.00 0.00 H new ATOM 641 N MET A 44 -7.950 2.063 1.295 1.00 0.00 N ATOM 642 CA MET A 44 -8.331 0.705 1.664 1.00 0.00 C ATOM 643 C MET A 44 -9.685 0.692 2.366 1.00 0.00 C ATOM 644 O MET A 44 -10.365 -0.334 2.408 1.00 0.00 O ATOM 645 CB MET A 44 -7.268 0.083 2.572 1.00 0.00 C ATOM 646 CG MET A 44 -7.276 0.638 3.987 1.00 0.00 C ATOM 647 SD MET A 44 -6.861 -0.607 5.223 1.00 0.00 S ATOM 648 CE MET A 44 -5.330 -1.252 4.554 1.00 0.00 C ATOM 0 H MET A 44 -6.999 2.321 1.559 1.00 0.00 H new ATOM 0 HA MET A 44 -8.409 0.116 0.750 1.00 0.00 H new ATOM 0 HB2 MET A 44 -7.423 -0.995 2.613 1.00 0.00 H new ATOM 0 HB3 MET A 44 -6.285 0.248 2.132 1.00 0.00 H new ATOM 0 HG2 MET A 44 -6.566 1.462 4.054 1.00 0.00 H new ATOM 0 HG3 MET A 44 -8.262 1.048 4.207 1.00 0.00 H new ATOM 0 HE1 MET A 44 -5.296 -2.332 4.699 1.00 0.00 H new ATOM 0 HE2 MET A 44 -5.275 -1.027 3.489 1.00 0.00 H new ATOM 0 HE3 MET A 44 -4.486 -0.790 5.066 1.00 0.00 H new ATOM 658 N PHE A 45 -10.072 1.838 2.917 1.00 0.00 N ATOM 659 CA PHE A 45 -11.345 1.958 3.618 1.00 0.00 C ATOM 660 C PHE A 45 -12.467 2.324 2.650 1.00 0.00 C ATOM 661 O PHE A 45 -13.539 1.721 2.671 1.00 0.00 O ATOM 662 CB PHE A 45 -11.246 3.012 4.723 1.00 0.00 C ATOM 663 CG PHE A 45 -10.090 2.793 5.657 1.00 0.00 C ATOM 664 CD1 PHE A 45 -9.728 1.513 6.045 1.00 0.00 C ATOM 665 CD2 PHE A 45 -9.367 3.868 6.149 1.00 0.00 C ATOM 666 CE1 PHE A 45 -8.665 1.309 6.904 1.00 0.00 C ATOM 667 CE2 PHE A 45 -8.303 3.669 7.008 1.00 0.00 C ATOM 668 CZ PHE A 45 -7.952 2.388 7.387 1.00 0.00 C ATOM 0 H PHE A 45 -9.522 2.697 2.892 1.00 0.00 H new ATOM 0 HA PHE A 45 -11.576 0.992 4.066 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -11.153 3.998 4.267 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -12.172 3.013 5.298 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -10.283 0.665 5.672 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -9.638 4.872 5.858 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -8.392 0.306 7.197 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -7.746 4.515 7.383 1.00 0.00 H new ATOM 0 HZ PHE A 45 -7.122 2.231 8.060 1.00 0.00 H new ATOM 678 N GLN A 46 -12.210 3.317 1.805 1.00 0.00 N ATOM 679 CA GLN A 46 -13.199 3.764 0.830 1.00 0.00 C ATOM 680 C GLN A 46 -12.812 3.325 -0.578 1.00 0.00 C ATOM 681 O GLN A 46 -13.398 2.396 -1.132 1.00 0.00 O ATOM 682 CB GLN A 46 -13.344 5.286 0.881 1.00 0.00 C ATOM 683 CG GLN A 46 -14.405 5.763 1.860 1.00 0.00 C ATOM 684 CD GLN A 46 -14.830 7.196 1.606 1.00 0.00 C ATOM 685 OE1 GLN A 46 -14.739 7.693 0.483 1.00 0.00 O ATOM 686 NE2 GLN A 46 -15.298 7.869 2.651 1.00 0.00 N ATOM 0 H GLN A 46 -11.327 3.827 1.775 1.00 0.00 H new ATOM 0 HA GLN A 46 -14.155 3.306 1.083 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -12.385 5.725 1.155 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -13.590 5.653 -0.116 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -15.276 5.112 1.792 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -14.021 5.676 2.877 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -15.356 7.418 3.564 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -15.599 8.837 2.541 1.00 0.00 H new ATOM 695 N GLU A 47 -11.821 4.001 -1.152 1.00 0.00 N ATOM 696 CA GLU A 47 -11.357 3.681 -2.497 1.00 0.00 C ATOM 697 C GLU A 47 -11.348 2.172 -2.724 1.00 0.00 C ATOM 698 O GLU A 47 -12.099 1.653 -3.551 1.00 0.00 O ATOM 699 CB GLU A 47 -9.956 4.251 -2.727 1.00 0.00 C ATOM 700 CG GLU A 47 -9.583 4.377 -4.194 1.00 0.00 C ATOM 701 CD GLU A 47 -8.624 5.522 -4.456 1.00 0.00 C ATOM 702 OE1 GLU A 47 -8.918 6.655 -4.022 1.00 0.00 O ATOM 703 OE2 GLU A 47 -7.578 5.284 -5.096 1.00 0.00 O ATOM 0 H GLU A 47 -11.325 4.773 -0.707 1.00 0.00 H new ATOM 0 HA GLU A 47 -12.047 4.134 -3.209 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.891 5.233 -2.259 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.227 3.612 -2.229 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -9.130 3.445 -4.531 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -10.488 4.524 -4.784 1.00 0.00 H new ATOM 710 N HIS A 48 -10.493 1.473 -1.985 1.00 0.00 N ATOM 711 CA HIS A 48 -10.385 0.023 -2.105 1.00 0.00 C ATOM 712 C HIS A 48 -10.858 -0.664 -0.828 1.00 0.00 C ATOM 713 O HIS A 48 -10.049 -1.098 -0.008 1.00 0.00 O ATOM 714 CB HIS A 48 -8.941 -0.378 -2.410 1.00 0.00 C ATOM 715 CG HIS A 48 -8.351 0.350 -3.578 1.00 0.00 C ATOM 716 ND1 HIS A 48 -7.869 1.611 -3.683 1.00 0.00 N flip ATOM 717 CD2 HIS A 48 -8.205 -0.219 -4.825 1.00 0.00 C flip ATOM 718 CE1 HIS A 48 -7.445 1.778 -4.978 1.00 0.00 C flip ATOM 719 NE2 HIS A 48 -7.658 0.659 -5.647 1.00 0.00 N flip ATOM 0 H HIS A 48 -9.865 1.887 -1.296 1.00 0.00 H new ATOM 0 HA HIS A 48 -11.024 -0.298 -2.927 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -8.327 -0.192 -1.529 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -8.904 -1.450 -2.604 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -8.493 -1.226 -5.089 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -7.008 2.678 -5.384 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -7.438 0.500 -6.630 1.00 0.00 H new ATOM 727 N LYS A 49 -12.173 -0.760 -0.666 1.00 0.00 N ATOM 728 CA LYS A 49 -12.755 -1.395 0.511 1.00 0.00 C ATOM 729 C LYS A 49 -13.160 -2.834 0.208 1.00 0.00 C ATOM 730 O LYS A 49 -13.158 -3.688 1.093 1.00 0.00 O ATOM 731 CB LYS A 49 -13.971 -0.602 0.994 1.00 0.00 C ATOM 732 CG LYS A 49 -14.302 -0.829 2.459 1.00 0.00 C ATOM 733 CD LYS A 49 -15.592 -0.130 2.855 1.00 0.00 C ATOM 734 CE LYS A 49 -15.686 0.056 4.361 1.00 0.00 C ATOM 735 NZ LYS A 49 -15.110 1.358 4.796 1.00 0.00 N ATOM 0 H LYS A 49 -12.857 -0.406 -1.335 1.00 0.00 H new ATOM 0 HA LYS A 49 -12.001 -1.407 1.298 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -13.789 0.460 0.832 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -14.836 -0.874 0.388 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -14.393 -1.898 2.651 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -13.484 -0.462 3.079 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -15.646 0.841 2.363 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -16.445 -0.712 2.505 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -16.730 -0.000 4.669 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -15.161 -0.758 4.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -14.536 1.215 5.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -14.511 1.743 4.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -15.880 2.026 5.003 1.00 0.00 H new ATOM 749 N ASN A 50 -13.507 -3.094 -1.049 1.00 0.00 N ATOM 750 CA ASN A 50 -13.913 -4.431 -1.468 1.00 0.00 C ATOM 751 C ASN A 50 -12.738 -5.192 -2.074 1.00 0.00 C ATOM 752 O ASN A 50 -12.909 -5.981 -3.003 1.00 0.00 O ATOM 753 CB ASN A 50 -15.056 -4.344 -2.482 1.00 0.00 C ATOM 754 CG ASN A 50 -16.361 -3.905 -1.846 1.00 0.00 C ATOM 755 OD1 ASN A 50 -16.324 -2.786 -1.132 1.00 0.00 O flip ATOM 756 ND2 ASN A 50 -17.390 -4.565 -1.995 1.00 0.00 N flip ATOM 0 H ASN A 50 -13.515 -2.397 -1.794 1.00 0.00 H new ATOM 0 HA ASN A 50 -14.257 -4.972 -0.587 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -14.785 -3.642 -3.271 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -15.194 -5.317 -2.954 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -17.372 -5.419 -2.552 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -18.260 -4.258 -1.561 1.00 0.00 H new ATOM 763 N HIS A 51 -11.545 -4.950 -1.540 1.00 0.00 N ATOM 764 CA HIS A 51 -10.341 -5.613 -2.027 1.00 0.00 C ATOM 765 C HIS A 51 -9.485 -6.107 -0.864 1.00 0.00 C ATOM 766 O HIS A 51 -9.790 -5.845 0.299 1.00 0.00 O ATOM 767 CB HIS A 51 -9.529 -4.662 -2.906 1.00 0.00 C ATOM 768 CG HIS A 51 -10.149 -4.407 -4.245 1.00 0.00 C ATOM 769 ND1 HIS A 51 -9.864 -3.293 -5.006 1.00 0.00 N ATOM 770 CD2 HIS A 51 -11.042 -5.131 -4.959 1.00 0.00 C ATOM 771 CE1 HIS A 51 -10.558 -3.341 -6.130 1.00 0.00 C ATOM 772 NE2 HIS A 51 -11.280 -4.447 -6.126 1.00 0.00 N ATOM 0 H HIS A 51 -11.386 -4.300 -0.770 1.00 0.00 H new ATOM 0 HA HIS A 51 -10.645 -6.474 -2.622 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -9.408 -3.713 -2.384 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -8.531 -5.076 -3.050 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -11.485 -6.071 -4.666 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -10.538 -2.602 -6.917 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -11.912 -4.745 -6.869 1.00 0.00 H new ATOM 780 N SER A 52 -8.412 -6.822 -1.187 1.00 0.00 N ATOM 781 CA SER A 52 -7.514 -7.356 -0.170 1.00 0.00 C ATOM 782 C SER A 52 -6.239 -6.524 -0.080 1.00 0.00 C ATOM 783 O SER A 52 -5.202 -6.893 -0.632 1.00 0.00 O ATOM 784 CB SER A 52 -7.165 -8.813 -0.481 1.00 0.00 C ATOM 785 OG SER A 52 -8.166 -9.691 0.003 1.00 0.00 O ATOM 0 H SER A 52 -8.143 -7.045 -2.145 1.00 0.00 H new ATOM 0 HA SER A 52 -8.026 -7.310 0.791 1.00 0.00 H new ATOM 0 HB2 SER A 52 -7.053 -8.942 -1.558 1.00 0.00 H new ATOM 0 HB3 SER A 52 -6.206 -9.065 -0.029 1.00 0.00 H new ATOM 0 HG SER A 52 -7.921 -10.616 -0.210 1.00 0.00 H new ATOM 791 N THR A 53 -6.323 -5.397 0.621 1.00 0.00 N ATOM 792 CA THR A 53 -5.178 -4.510 0.783 1.00 0.00 C ATOM 793 C THR A 53 -4.219 -5.039 1.844 1.00 0.00 C ATOM 794 O THR A 53 -4.637 -5.680 2.808 1.00 0.00 O ATOM 795 CB THR A 53 -5.620 -3.087 1.171 1.00 0.00 C ATOM 796 OG1 THR A 53 -6.735 -3.147 2.068 1.00 0.00 O ATOM 797 CG2 THR A 53 -5.998 -2.282 -0.063 1.00 0.00 C ATOM 0 H THR A 53 -7.173 -5.077 1.086 1.00 0.00 H new ATOM 0 HA THR A 53 -4.667 -4.474 -0.179 1.00 0.00 H new ATOM 0 HB THR A 53 -4.783 -2.593 1.665 1.00 0.00 H new ATOM 0 HG1 THR A 53 -6.624 -3.906 2.678 1.00 0.00 H new ATOM 0 HG21 THR A 53 -6.307 -1.280 0.236 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.138 -2.213 -0.730 1.00 0.00 H new ATOM 0 HG23 THR A 53 -6.820 -2.775 -0.581 1.00 0.00 H new ATOM 805 N VAL A 54 -2.931 -4.767 1.659 1.00 0.00 N ATOM 806 CA VAL A 54 -1.913 -5.214 2.602 1.00 0.00 C ATOM 807 C VAL A 54 -0.789 -4.191 2.723 1.00 0.00 C ATOM 808 O VAL A 54 -0.360 -3.602 1.731 1.00 0.00 O ATOM 809 CB VAL A 54 -1.315 -6.569 2.181 1.00 0.00 C ATOM 810 CG1 VAL A 54 -2.385 -7.650 2.184 1.00 0.00 C ATOM 811 CG2 VAL A 54 -0.660 -6.460 0.812 1.00 0.00 C ATOM 0 H VAL A 54 -2.568 -4.239 0.865 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.404 -5.326 3.569 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.549 -6.848 2.904 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -1.943 -8.600 1.884 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -2.804 -7.745 3.186 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -3.176 -7.381 1.484 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -0.243 -7.427 0.530 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.404 -6.158 0.075 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.137 -5.717 0.848 1.00 0.00 H new ATOM 821 N THR A 55 -0.314 -3.983 3.948 1.00 0.00 N ATOM 822 CA THR A 55 0.759 -3.031 4.200 1.00 0.00 C ATOM 823 C THR A 55 1.950 -3.290 3.285 1.00 0.00 C ATOM 824 O THR A 55 2.456 -4.410 3.209 1.00 0.00 O ATOM 825 CB THR A 55 1.230 -3.090 5.666 1.00 0.00 C ATOM 826 OG1 THR A 55 1.291 -4.451 6.106 1.00 0.00 O ATOM 827 CG2 THR A 55 0.292 -2.302 6.567 1.00 0.00 C ATOM 0 H THR A 55 -0.657 -4.462 4.781 1.00 0.00 H new ATOM 0 HA THR A 55 0.356 -2.039 3.995 1.00 0.00 H new ATOM 0 HB THR A 55 2.223 -2.645 5.724 1.00 0.00 H new ATOM 0 HG1 THR A 55 2.185 -4.640 6.461 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.644 -2.358 7.597 1.00 0.00 H new ATOM 0 HG22 THR A 55 0.270 -1.260 6.247 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.712 -2.722 6.504 1.00 0.00 H new ATOM 835 N VAL A 56 2.396 -2.247 2.591 1.00 0.00 N ATOM 836 CA VAL A 56 3.530 -2.361 1.682 1.00 0.00 C ATOM 837 C VAL A 56 4.595 -3.295 2.246 1.00 0.00 C ATOM 838 O VAL A 56 4.882 -4.344 1.672 1.00 0.00 O ATOM 839 CB VAL A 56 4.164 -0.987 1.400 1.00 0.00 C ATOM 840 CG1 VAL A 56 5.319 -1.122 0.419 1.00 0.00 C ATOM 841 CG2 VAL A 56 3.118 -0.015 0.875 1.00 0.00 C ATOM 0 H VAL A 56 1.989 -1.313 2.641 1.00 0.00 H new ATOM 0 HA VAL A 56 3.147 -2.774 0.749 1.00 0.00 H new ATOM 0 HB VAL A 56 4.559 -0.590 2.335 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.754 -0.140 0.232 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.078 -1.782 0.839 1.00 0.00 H new ATOM 0 HG13 VAL A 56 4.953 -1.541 -0.518 1.00 0.00 H new ATOM 0 HG21 VAL A 56 3.584 0.951 0.681 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.691 -0.404 -0.049 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.328 0.105 1.617 1.00 0.00 H new ATOM 851 N GLU A 57 5.177 -2.904 3.376 1.00 0.00 N ATOM 852 CA GLU A 57 6.212 -3.707 4.018 1.00 0.00 C ATOM 853 C GLU A 57 5.868 -5.192 3.951 1.00 0.00 C ATOM 854 O GLU A 57 6.742 -6.033 3.741 1.00 0.00 O ATOM 855 CB GLU A 57 6.389 -3.278 5.476 1.00 0.00 C ATOM 856 CG GLU A 57 5.142 -3.468 6.322 1.00 0.00 C ATOM 857 CD GLU A 57 5.056 -4.853 6.933 1.00 0.00 C ATOM 858 OE1 GLU A 57 6.057 -5.304 7.526 1.00 0.00 O ATOM 859 OE2 GLU A 57 3.985 -5.487 6.817 1.00 0.00 O ATOM 0 H GLU A 57 4.950 -2.038 3.865 1.00 0.00 H new ATOM 0 HA GLU A 57 7.147 -3.544 3.483 1.00 0.00 H new ATOM 0 HB2 GLU A 57 7.207 -3.848 5.917 1.00 0.00 H new ATOM 0 HB3 GLU A 57 6.680 -2.228 5.504 1.00 0.00 H new ATOM 0 HG2 GLU A 57 5.130 -2.723 7.117 1.00 0.00 H new ATOM 0 HG3 GLU A 57 4.260 -3.291 5.707 1.00 0.00 H new ATOM 866 N GLU A 58 4.589 -5.506 4.132 1.00 0.00 N ATOM 867 CA GLU A 58 4.130 -6.890 4.093 1.00 0.00 C ATOM 868 C GLU A 58 4.356 -7.500 2.713 1.00 0.00 C ATOM 869 O GLU A 58 4.830 -8.629 2.592 1.00 0.00 O ATOM 870 CB GLU A 58 2.647 -6.969 4.462 1.00 0.00 C ATOM 871 CG GLU A 58 2.242 -8.300 5.073 1.00 0.00 C ATOM 872 CD GLU A 58 2.695 -8.442 6.513 1.00 0.00 C ATOM 873 OE1 GLU A 58 3.841 -8.050 6.816 1.00 0.00 O ATOM 874 OE2 GLU A 58 1.903 -8.945 7.337 1.00 0.00 O ATOM 0 H GLU A 58 3.853 -4.822 4.307 1.00 0.00 H new ATOM 0 HA GLU A 58 4.709 -7.459 4.821 1.00 0.00 H new ATOM 0 HB2 GLU A 58 2.413 -6.170 5.165 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.049 -6.792 3.568 1.00 0.00 H new ATOM 0 HG2 GLU A 58 1.158 -8.403 5.025 1.00 0.00 H new ATOM 0 HG3 GLU A 58 2.666 -9.111 4.481 1.00 0.00 H new