USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 174 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 28 CYS SG : rot 110:sc= 0.214 USER MOD Set 1.2: A 31 CYS SG : rot -40:sc= 0.00865 USER MOD Set 1.3: A 33 SER OG : rot 103:sc= 0.53 USER MOD Set 1.4: A 44 HIS : no HD1:sc= 0.728 K(o=0.26,f=-5.9!) USER MOD Set 1.5: A 48 HIS : no HD1:sc= -1.23 K(o=0.26,f=-0.53) USER MOD Single : A 26 TYR OH : rot 30:sc= -0.0999 USER MOD Single : A 27 GLN : amide:sc= -0.239 X(o=-0.24,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=-0.033) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -1.28 K(o=-1.3,f=-0.69) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.411 X(o=-0.41,f=-0.54) USER MOD ----------------------------------------------------------------- ATOM 361 N TYR A 26 -8.637 -7.672 1.885 1.00 0.00 N ATOM 362 CA TYR A 26 -8.164 -6.693 2.857 1.00 0.00 C ATOM 363 C TYR A 26 -7.033 -5.850 2.276 1.00 0.00 C ATOM 364 O TYR A 26 -5.964 -6.366 1.952 1.00 0.00 O ATOM 365 CB TYR A 26 -7.689 -7.396 4.130 1.00 0.00 C ATOM 366 CG TYR A 26 -8.816 -7.823 5.043 1.00 0.00 C ATOM 367 CD1 TYR A 26 -9.919 -8.506 4.544 1.00 0.00 C ATOM 368 CD2 TYR A 26 -8.779 -7.544 6.403 1.00 0.00 C ATOM 369 CE1 TYR A 26 -10.951 -8.897 5.374 1.00 0.00 C ATOM 370 CE2 TYR A 26 -9.806 -7.933 7.241 1.00 0.00 C ATOM 371 CZ TYR A 26 -10.890 -8.609 6.722 1.00 0.00 C ATOM 372 OH TYR A 26 -11.916 -8.997 7.552 1.00 0.00 O ATOM 0 HA TYR A 26 -8.995 -6.032 3.103 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -7.104 -8.273 3.854 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -7.023 -6.728 4.677 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.970 -8.735 3.490 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -7.932 -7.013 6.813 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -11.802 -9.426 4.970 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -9.760 -7.709 8.297 1.00 0.00 H new ATOM 0 HH TYR A 26 -12.330 -9.813 7.201 1.00 0.00 H new ATOM 382 N GLN A 27 -7.279 -4.550 2.147 1.00 0.00 N ATOM 383 CA GLN A 27 -6.282 -3.635 1.605 1.00 0.00 C ATOM 384 C GLN A 27 -5.386 -3.088 2.712 1.00 0.00 C ATOM 385 O GLN A 27 -5.823 -2.290 3.542 1.00 0.00 O ATOM 386 CB GLN A 27 -6.965 -2.481 0.869 1.00 0.00 C ATOM 387 CG GLN A 27 -7.184 -2.748 -0.611 1.00 0.00 C ATOM 388 CD GLN A 27 -6.058 -2.210 -1.473 1.00 0.00 C ATOM 389 OE1 GLN A 27 -6.289 -1.438 -2.404 1.00 0.00 O ATOM 390 NE2 GLN A 27 -4.832 -2.617 -1.167 1.00 0.00 N ATOM 0 H GLN A 27 -8.159 -4.107 2.410 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.661 -4.189 0.901 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.927 -2.280 1.340 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.361 -1.581 0.982 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.279 -3.822 -0.773 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -8.124 -2.294 -0.923 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.687 -3.258 -0.387 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.035 -2.289 -1.712 1.00 0.00 H new ATOM 399 N CYS A 28 -4.131 -3.523 2.718 1.00 0.00 N ATOM 400 CA CYS A 28 -3.172 -3.078 3.723 1.00 0.00 C ATOM 401 C CYS A 28 -2.938 -1.573 3.623 1.00 0.00 C ATOM 402 O CYS A 28 -3.240 -0.953 2.603 1.00 0.00 O ATOM 403 CB CYS A 28 -1.847 -3.824 3.559 1.00 0.00 C ATOM 404 SG CYS A 28 -0.769 -3.756 5.026 1.00 0.00 S ATOM 0 H CYS A 28 -3.754 -4.183 2.038 1.00 0.00 H new ATOM 0 HA CYS A 28 -3.586 -3.299 4.707 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.057 -4.867 3.323 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.310 -3.406 2.707 1.00 0.00 H new ATOM 0 HG CYS A 28 -0.717 -4.930 5.581 1.00 0.00 H new ATOM 409 N LYS A 29 -2.397 -0.992 4.688 1.00 0.00 N ATOM 410 CA LYS A 29 -2.120 0.439 4.722 1.00 0.00 C ATOM 411 C LYS A 29 -0.622 0.700 4.845 1.00 0.00 C ATOM 412 O LYS A 29 -0.181 1.850 4.860 1.00 0.00 O ATOM 413 CB LYS A 29 -2.860 1.095 5.889 1.00 0.00 C ATOM 414 CG LYS A 29 -3.081 0.165 7.070 1.00 0.00 C ATOM 415 CD LYS A 29 -3.103 0.928 8.384 1.00 0.00 C ATOM 416 CE LYS A 29 -3.990 0.241 9.412 1.00 0.00 C ATOM 417 NZ LYS A 29 -3.231 -0.747 10.227 1.00 0.00 N ATOM 0 H LYS A 29 -2.141 -1.491 5.540 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.472 0.874 3.787 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -2.295 1.965 6.223 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -3.826 1.458 5.538 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -4.023 -0.369 6.943 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -2.290 -0.585 7.097 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -2.089 1.012 8.775 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -3.463 1.942 8.211 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -4.432 0.990 10.069 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -4.812 -0.263 8.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -3.870 -1.193 10.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -2.830 -1.476 9.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -2.462 -0.262 10.732 1.00 0.00 H new ATOM 431 N HIS A 30 0.157 -0.374 4.931 1.00 0.00 N ATOM 432 CA HIS A 30 1.606 -0.261 5.050 1.00 0.00 C ATOM 433 C HIS A 30 2.281 -0.477 3.699 1.00 0.00 C ATOM 434 O HIS A 30 3.269 0.182 3.375 1.00 0.00 O ATOM 435 CB HIS A 30 2.136 -1.273 6.066 1.00 0.00 C ATOM 436 CG HIS A 30 1.895 -0.875 7.490 1.00 0.00 C ATOM 437 ND1 HIS A 30 0.641 -0.860 8.065 1.00 0.00 N ATOM 438 CD2 HIS A 30 2.755 -0.478 8.456 1.00 0.00 C ATOM 439 CE1 HIS A 30 0.741 -0.469 9.323 1.00 0.00 C ATOM 440 NE2 HIS A 30 2.014 -0.232 9.586 1.00 0.00 N ATOM 0 H HIS A 30 -0.191 -1.333 4.920 1.00 0.00 H new ATOM 0 HA HIS A 30 1.840 0.746 5.396 1.00 0.00 H new ATOM 0 HB2 HIS A 30 1.666 -2.239 5.883 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.207 -1.405 5.910 1.00 0.00 H new ATOM 0 HD2 HIS A 30 3.825 -0.374 8.357 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.078 -0.361 10.018 1.00 0.00 H new ATOM 0 HE2 HIS A 30 2.386 0.082 10.482 1.00 0.00 H new ATOM 448 N CYS A 31 1.742 -1.405 2.916 1.00 0.00 N ATOM 449 CA CYS A 31 2.292 -1.709 1.600 1.00 0.00 C ATOM 450 C CYS A 31 1.207 -1.642 0.529 1.00 0.00 C ATOM 451 O CYS A 31 1.495 -1.722 -0.666 1.00 0.00 O ATOM 452 CB CYS A 31 2.937 -3.097 1.603 1.00 0.00 C ATOM 453 SG CYS A 31 1.795 -4.447 2.041 1.00 0.00 S ATOM 0 H CYS A 31 0.925 -1.960 3.170 1.00 0.00 H new ATOM 0 HA CYS A 31 3.052 -0.963 1.369 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.354 -3.294 0.615 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.770 -3.097 2.306 1.00 0.00 H new ATOM 0 HG CYS A 31 1.018 -4.061 3.009 1.00 0.00 H new ATOM 458 N ASP A 32 -0.039 -1.495 0.964 1.00 0.00 N ATOM 459 CA ASP A 32 -1.167 -1.416 0.043 1.00 0.00 C ATOM 460 C ASP A 32 -1.343 -2.729 -0.714 1.00 0.00 C ATOM 461 O ASP A 32 -1.661 -2.733 -1.903 1.00 0.00 O ATOM 462 CB ASP A 32 -0.966 -0.266 -0.945 1.00 0.00 C ATOM 463 CG ASP A 32 -1.585 1.029 -0.458 1.00 0.00 C ATOM 464 OD1 ASP A 32 -1.369 1.384 0.719 1.00 0.00 O ATOM 465 OD2 ASP A 32 -2.286 1.688 -1.255 1.00 0.00 O ATOM 0 H ASP A 32 -0.294 -1.428 1.949 1.00 0.00 H new ATOM 0 HA ASP A 32 -2.069 -1.230 0.626 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.101 -0.116 -1.111 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.403 -0.536 -1.906 1.00 0.00 H new ATOM 470 N SER A 33 -1.132 -3.841 -0.018 1.00 0.00 N ATOM 471 CA SER A 33 -1.263 -5.160 -0.626 1.00 0.00 C ATOM 472 C SER A 33 -2.705 -5.653 -0.550 1.00 0.00 C ATOM 473 O SER A 33 -3.599 -4.928 -0.114 1.00 0.00 O ATOM 474 CB SER A 33 -0.334 -6.159 0.068 1.00 0.00 C ATOM 475 OG SER A 33 0.936 -6.196 -0.561 1.00 0.00 O ATOM 0 H SER A 33 -0.870 -3.855 0.968 1.00 0.00 H new ATOM 0 HA SER A 33 -0.980 -5.079 -1.675 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.216 -5.884 1.116 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.783 -7.152 0.048 1.00 0.00 H new ATOM 0 HG SER A 33 1.582 -5.691 -0.024 1.00 0.00 H new ATOM 481 N LYS A 34 -2.923 -6.891 -0.979 1.00 0.00 N ATOM 482 CA LYS A 34 -4.255 -7.484 -0.960 1.00 0.00 C ATOM 483 C LYS A 34 -4.234 -8.848 -0.277 1.00 0.00 C ATOM 484 O LYS A 34 -3.431 -9.715 -0.624 1.00 0.00 O ATOM 485 CB LYS A 34 -4.794 -7.624 -2.385 1.00 0.00 C ATOM 486 CG LYS A 34 -5.560 -6.405 -2.868 1.00 0.00 C ATOM 487 CD LYS A 34 -6.422 -6.731 -4.077 1.00 0.00 C ATOM 488 CE LYS A 34 -7.426 -5.624 -4.359 1.00 0.00 C ATOM 489 NZ LYS A 34 -7.943 -5.687 -5.755 1.00 0.00 N ATOM 0 H LYS A 34 -2.194 -7.504 -1.344 1.00 0.00 H new ATOM 0 HA LYS A 34 -4.911 -6.823 -0.393 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -3.961 -7.811 -3.063 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -5.447 -8.496 -2.434 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -6.190 -6.027 -2.062 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -4.858 -5.611 -3.124 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.786 -6.878 -4.950 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -6.951 -7.669 -3.906 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -8.258 -5.702 -3.660 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -6.956 -4.655 -4.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -8.624 -4.916 -5.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -7.152 -5.588 -6.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -8.414 -6.601 -5.910 1.00 0.00 H new ATOM 503 N LEU A 35 -5.121 -9.032 0.694 1.00 0.00 N ATOM 504 CA LEU A 35 -5.206 -10.292 1.425 1.00 0.00 C ATOM 505 C LEU A 35 -6.624 -10.851 1.385 1.00 0.00 C ATOM 506 O LEU A 35 -7.581 -10.122 1.124 1.00 0.00 O ATOM 507 CB LEU A 35 -4.764 -10.093 2.876 1.00 0.00 C ATOM 508 CG LEU A 35 -3.256 -10.012 3.114 1.00 0.00 C ATOM 509 CD1 LEU A 35 -2.628 -8.966 2.206 1.00 0.00 C ATOM 510 CD2 LEU A 35 -2.963 -9.699 4.575 1.00 0.00 C ATOM 0 H LEU A 35 -5.792 -8.325 0.994 1.00 0.00 H new ATOM 0 HA LEU A 35 -4.540 -11.008 0.944 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -5.220 -9.177 3.251 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -5.162 -10.915 3.472 1.00 0.00 H new ATOM 0 HG LEU A 35 -2.817 -10.981 2.876 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.554 -8.922 2.389 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -2.808 -9.233 1.165 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -3.071 -7.992 2.412 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -1.885 -9.645 4.726 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -3.415 -8.743 4.840 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -3.379 -10.484 5.206 1.00 0.00 H new ATOM 522 N GLN A 36 -6.751 -12.148 1.647 1.00 0.00 N ATOM 523 CA GLN A 36 -8.054 -12.804 1.642 1.00 0.00 C ATOM 524 C GLN A 36 -8.955 -12.232 2.731 1.00 0.00 C ATOM 525 O GLN A 36 -10.011 -11.667 2.444 1.00 0.00 O ATOM 526 CB GLN A 36 -7.890 -14.312 1.839 1.00 0.00 C ATOM 527 CG GLN A 36 -7.613 -15.067 0.549 1.00 0.00 C ATOM 528 CD GLN A 36 -6.841 -16.352 0.779 1.00 0.00 C ATOM 529 OE1 GLN A 36 -7.327 -17.272 1.438 1.00 0.00 O ATOM 530 NE2 GLN A 36 -5.631 -16.421 0.236 1.00 0.00 N ATOM 0 H GLN A 36 -5.969 -12.765 1.865 1.00 0.00 H new ATOM 0 HA GLN A 36 -8.522 -12.620 0.675 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -7.073 -14.492 2.538 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -8.795 -14.711 2.297 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -8.558 -15.298 0.058 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -7.050 -14.426 -0.129 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -5.268 -15.634 -0.302 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -5.065 -17.261 0.357 1.00 0.00 H new ATOM 539 N SER A 37 -8.532 -12.382 3.982 1.00 0.00 N ATOM 540 CA SER A 37 -9.303 -11.884 5.115 1.00 0.00 C ATOM 541 C SER A 37 -8.382 -11.348 6.206 1.00 0.00 C ATOM 542 O SER A 37 -7.157 -11.415 6.091 1.00 0.00 O ATOM 543 CB SER A 37 -10.192 -12.993 5.681 1.00 0.00 C ATOM 544 OG SER A 37 -9.440 -14.165 5.945 1.00 0.00 O ATOM 0 H SER A 37 -7.659 -12.845 4.237 1.00 0.00 H new ATOM 0 HA SER A 37 -9.933 -11.067 4.763 1.00 0.00 H new ATOM 0 HB2 SER A 37 -10.669 -12.649 6.599 1.00 0.00 H new ATOM 0 HB3 SER A 37 -10.990 -13.221 4.974 1.00 0.00 H new ATOM 0 HG SER A 37 -10.031 -14.858 6.307 1.00 0.00 H new ATOM 550 N THR A 38 -8.979 -10.815 7.268 1.00 0.00 N ATOM 551 CA THR A 38 -8.214 -10.267 8.380 1.00 0.00 C ATOM 552 C THR A 38 -7.207 -11.282 8.909 1.00 0.00 C ATOM 553 O THR A 38 -6.071 -10.935 9.230 1.00 0.00 O ATOM 554 CB THR A 38 -9.136 -9.826 9.533 1.00 0.00 C ATOM 555 OG1 THR A 38 -8.551 -8.723 10.234 1.00 0.00 O ATOM 556 CG2 THR A 38 -9.380 -10.975 10.500 1.00 0.00 C ATOM 0 H THR A 38 -9.991 -10.752 7.381 1.00 0.00 H new ATOM 0 HA THR A 38 -7.681 -9.397 7.998 1.00 0.00 H new ATOM 0 HB THR A 38 -10.092 -9.520 9.108 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.144 -8.448 10.964 1.00 0.00 H new ATOM 0 HG21 THR A 38 -10.033 -10.640 11.306 1.00 0.00 H new ATOM 0 HG22 THR A 38 -9.852 -11.802 9.970 1.00 0.00 H new ATOM 0 HG23 THR A 38 -8.430 -11.307 10.918 1.00 0.00 H new ATOM 564 N ALA A 39 -7.632 -12.538 8.997 1.00 0.00 N ATOM 565 CA ALA A 39 -6.766 -13.605 9.485 1.00 0.00 C ATOM 566 C ALA A 39 -5.396 -13.547 8.820 1.00 0.00 C ATOM 567 O ALA A 39 -4.372 -13.760 9.468 1.00 0.00 O ATOM 568 CB ALA A 39 -7.414 -14.961 9.246 1.00 0.00 C ATOM 0 H ALA A 39 -8.570 -12.842 8.737 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.627 -13.465 10.557 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -6.757 -15.748 9.615 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.367 -15.007 9.773 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -7.583 -15.100 8.178 1.00 0.00 H new ATOM 574 N GLU A 40 -5.384 -13.257 7.522 1.00 0.00 N ATOM 575 CA GLU A 40 -4.138 -13.173 6.770 1.00 0.00 C ATOM 576 C GLU A 40 -3.375 -11.899 7.122 1.00 0.00 C ATOM 577 O GLU A 40 -2.144 -11.894 7.174 1.00 0.00 O ATOM 578 CB GLU A 40 -4.420 -13.212 5.266 1.00 0.00 C ATOM 579 CG GLU A 40 -4.593 -14.618 4.716 1.00 0.00 C ATOM 580 CD GLU A 40 -4.162 -14.734 3.267 1.00 0.00 C ATOM 581 OE1 GLU A 40 -3.300 -13.937 2.839 1.00 0.00 O ATOM 582 OE2 GLU A 40 -4.685 -15.621 2.560 1.00 0.00 O ATOM 0 H GLU A 40 -6.223 -13.077 6.970 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.523 -14.031 7.040 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.322 -12.636 5.059 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -3.601 -12.723 4.738 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.013 -15.315 5.321 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.639 -14.913 4.805 1.00 0.00 H new ATOM 589 N LEU A 41 -4.113 -10.822 7.362 1.00 0.00 N ATOM 590 CA LEU A 41 -3.508 -9.541 7.709 1.00 0.00 C ATOM 591 C LEU A 41 -2.769 -9.631 9.041 1.00 0.00 C ATOM 592 O LEU A 41 -1.665 -9.105 9.188 1.00 0.00 O ATOM 593 CB LEU A 41 -4.578 -8.450 7.780 1.00 0.00 C ATOM 594 CG LEU A 41 -4.075 -7.009 7.687 1.00 0.00 C ATOM 595 CD1 LEU A 41 -3.322 -6.790 6.385 1.00 0.00 C ATOM 596 CD2 LEU A 41 -5.235 -6.031 7.806 1.00 0.00 C ATOM 0 H LEU A 41 -5.132 -10.810 7.323 1.00 0.00 H new ATOM 0 HA LEU A 41 -2.789 -9.285 6.931 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.292 -8.617 6.974 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -5.123 -8.564 8.717 1.00 0.00 H new ATOM 0 HG LEU A 41 -3.388 -6.830 8.514 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.972 -5.759 6.336 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.468 -7.466 6.340 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.986 -6.988 5.543 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.859 -5.010 7.738 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.946 -6.210 7.000 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -5.732 -6.171 8.766 1.00 0.00 H new ATOM 608 N THR A 42 -3.384 -10.303 10.009 1.00 0.00 N ATOM 609 CA THR A 42 -2.785 -10.463 11.328 1.00 0.00 C ATOM 610 C THR A 42 -1.356 -10.983 11.223 1.00 0.00 C ATOM 611 O THR A 42 -0.485 -10.594 12.001 1.00 0.00 O ATOM 612 CB THR A 42 -3.607 -11.426 12.205 1.00 0.00 C ATOM 613 OG1 THR A 42 -4.991 -11.063 12.167 1.00 0.00 O ATOM 614 CG2 THR A 42 -3.111 -11.405 13.643 1.00 0.00 C ATOM 0 H THR A 42 -4.297 -10.745 9.904 1.00 0.00 H new ATOM 0 HA THR A 42 -2.777 -9.477 11.793 1.00 0.00 H new ATOM 0 HB THR A 42 -3.486 -12.435 11.810 1.00 0.00 H new ATOM 0 HG1 THR A 42 -5.507 -11.681 12.726 1.00 0.00 H new ATOM 0 HG21 THR A 42 -3.707 -12.093 14.243 1.00 0.00 H new ATOM 0 HG22 THR A 42 -2.065 -11.711 13.672 1.00 0.00 H new ATOM 0 HG23 THR A 42 -3.205 -10.397 14.046 1.00 0.00 H new ATOM 622 N SER A 43 -1.121 -11.865 10.256 1.00 0.00 N ATOM 623 CA SER A 43 0.203 -12.441 10.052 1.00 0.00 C ATOM 624 C SER A 43 1.035 -11.570 9.116 1.00 0.00 C ATOM 625 O SER A 43 2.212 -11.311 9.373 1.00 0.00 O ATOM 626 CB SER A 43 0.084 -13.855 9.480 1.00 0.00 C ATOM 627 OG SER A 43 -0.483 -14.742 10.427 1.00 0.00 O ATOM 0 H SER A 43 -1.830 -12.196 9.602 1.00 0.00 H new ATOM 0 HA SER A 43 0.705 -12.489 11.018 1.00 0.00 H new ATOM 0 HB2 SER A 43 -0.532 -13.836 8.581 1.00 0.00 H new ATOM 0 HB3 SER A 43 1.069 -14.215 9.184 1.00 0.00 H new ATOM 0 HG SER A 43 -0.550 -15.638 10.037 1.00 0.00 H new ATOM 633 N HIS A 44 0.417 -11.120 8.029 1.00 0.00 N ATOM 634 CA HIS A 44 1.100 -10.277 7.055 1.00 0.00 C ATOM 635 C HIS A 44 1.759 -9.082 7.737 1.00 0.00 C ATOM 636 O HIS A 44 2.910 -8.748 7.451 1.00 0.00 O ATOM 637 CB HIS A 44 0.115 -9.791 5.990 1.00 0.00 C ATOM 638 CG HIS A 44 0.673 -8.721 5.102 1.00 0.00 C ATOM 639 ND1 HIS A 44 1.542 -8.981 4.064 1.00 0.00 N ATOM 640 CD2 HIS A 44 0.478 -7.382 5.102 1.00 0.00 C ATOM 641 CE1 HIS A 44 1.860 -7.848 3.464 1.00 0.00 C ATOM 642 NE2 HIS A 44 1.227 -6.862 4.074 1.00 0.00 N ATOM 0 H HIS A 44 -0.556 -11.325 7.801 1.00 0.00 H new ATOM 0 HA HIS A 44 1.877 -10.874 6.577 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -0.191 -10.638 5.376 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.782 -9.413 6.481 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.149 -6.826 5.783 1.00 0.00 H new ATOM 0 HE1 HIS A 44 2.524 -7.745 2.619 1.00 0.00 H new ATOM 0 HE2 HIS A 44 1.285 -5.875 3.823 1.00 0.00 H new ATOM 650 N LEU A 45 1.023 -8.442 8.639 1.00 0.00 N ATOM 651 CA LEU A 45 1.536 -7.283 9.362 1.00 0.00 C ATOM 652 C LEU A 45 2.820 -7.632 10.109 1.00 0.00 C ATOM 653 O LEU A 45 3.834 -6.949 9.972 1.00 0.00 O ATOM 654 CB LEU A 45 0.485 -6.764 10.345 1.00 0.00 C ATOM 655 CG LEU A 45 -0.558 -5.807 9.768 1.00 0.00 C ATOM 656 CD1 LEU A 45 -1.631 -5.502 10.802 1.00 0.00 C ATOM 657 CD2 LEU A 45 0.103 -4.523 9.289 1.00 0.00 C ATOM 0 H LEU A 45 0.069 -8.706 8.887 1.00 0.00 H new ATOM 0 HA LEU A 45 1.761 -6.502 8.635 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.035 -7.620 10.775 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.999 -6.259 11.163 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.032 -6.289 8.913 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.365 -4.819 10.374 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.125 -6.428 11.097 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.173 -5.040 11.677 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.655 -3.854 8.881 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.604 -4.037 10.127 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.834 -4.757 8.515 1.00 0.00 H new ATOM 669 N ASN A 46 2.768 -8.700 10.897 1.00 0.00 N ATOM 670 CA ASN A 46 3.927 -9.141 11.665 1.00 0.00 C ATOM 671 C ASN A 46 5.208 -8.986 10.852 1.00 0.00 C ATOM 672 O ASN A 46 6.235 -8.546 11.370 1.00 0.00 O ATOM 673 CB ASN A 46 3.755 -10.599 12.095 1.00 0.00 C ATOM 674 CG ASN A 46 2.955 -10.734 13.376 1.00 0.00 C ATOM 675 OD1 ASN A 46 3.176 -10.000 14.339 1.00 0.00 O ATOM 676 ND2 ASN A 46 2.018 -11.675 13.391 1.00 0.00 N ATOM 0 H ASN A 46 1.936 -9.277 11.021 1.00 0.00 H new ATOM 0 HA ASN A 46 4.004 -8.514 12.554 1.00 0.00 H new ATOM 0 HB2 ASN A 46 3.257 -11.153 11.299 1.00 0.00 H new ATOM 0 HB3 ASN A 46 4.737 -11.052 12.234 1.00 0.00 H new ATOM 0 HD21 ASN A 46 1.446 -11.812 14.225 1.00 0.00 H new ATOM 0 HD22 ASN A 46 1.870 -12.260 12.569 1.00 0.00 H new ATOM 683 N ILE A 47 5.141 -9.351 9.576 1.00 0.00 N ATOM 684 CA ILE A 47 6.294 -9.251 8.691 1.00 0.00 C ATOM 685 C ILE A 47 6.919 -7.861 8.757 1.00 0.00 C ATOM 686 O ILE A 47 8.117 -7.718 9.003 1.00 0.00 O ATOM 687 CB ILE A 47 5.913 -9.561 7.231 1.00 0.00 C ATOM 688 CG1 ILE A 47 5.323 -10.969 7.123 1.00 0.00 C ATOM 689 CG2 ILE A 47 7.127 -9.419 6.325 1.00 0.00 C ATOM 690 CD1 ILE A 47 4.576 -11.213 5.831 1.00 0.00 C ATOM 0 H ILE A 47 4.300 -9.719 9.132 1.00 0.00 H new ATOM 0 HA ILE A 47 7.019 -9.990 9.033 1.00 0.00 H new ATOM 0 HB ILE A 47 5.157 -8.845 6.908 1.00 0.00 H new ATOM 0 HG12 ILE A 47 6.127 -11.699 7.212 1.00 0.00 H new ATOM 0 HG13 ILE A 47 4.647 -11.136 7.961 1.00 0.00 H new ATOM 0 HG21 ILE A 47 6.842 -9.641 5.297 1.00 0.00 H new ATOM 0 HG22 ILE A 47 7.507 -8.399 6.384 1.00 0.00 H new ATOM 0 HG23 ILE A 47 7.903 -10.115 6.645 1.00 0.00 H new ATOM 0 HD11 ILE A 47 4.185 -12.231 5.823 1.00 0.00 H new ATOM 0 HD12 ILE A 47 3.750 -10.506 5.749 1.00 0.00 H new ATOM 0 HD13 ILE A 47 5.254 -11.078 4.988 1.00 0.00 H new ATOM 702 N HIS A 48 6.099 -6.838 8.537 1.00 0.00 N ATOM 703 CA HIS A 48 6.570 -5.459 8.574 1.00 0.00 C ATOM 704 C HIS A 48 7.488 -5.230 9.771 1.00 0.00 C ATOM 705 O HIS A 48 8.697 -5.065 9.615 1.00 0.00 O ATOM 706 CB HIS A 48 5.385 -4.494 8.633 1.00 0.00 C ATOM 707 CG HIS A 48 4.598 -4.434 7.360 1.00 0.00 C ATOM 708 ND1 HIS A 48 5.167 -4.595 6.115 1.00 0.00 N ATOM 709 CD2 HIS A 48 3.277 -4.230 7.145 1.00 0.00 C ATOM 710 CE1 HIS A 48 4.231 -4.491 5.189 1.00 0.00 C ATOM 711 NE2 HIS A 48 3.075 -4.270 5.788 1.00 0.00 N ATOM 0 H HIS A 48 5.105 -6.939 8.331 1.00 0.00 H new ATOM 0 HA HIS A 48 7.137 -5.271 7.662 1.00 0.00 H new ATOM 0 HB2 HIS A 48 4.723 -4.793 9.446 1.00 0.00 H new ATOM 0 HB3 HIS A 48 5.752 -3.496 8.871 1.00 0.00 H new ATOM 0 HD2 HIS A 48 2.523 -4.066 7.900 1.00 0.00 H new ATOM 0 HE1 HIS A 48 4.385 -4.573 4.123 1.00 0.00 H new ATOM 0 HE2 HIS A 48 2.178 -4.149 5.318 1.00 0.00 H new