USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=9 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 90:sc= -0.98 USER MOD Set 1.2: A 31 CYS SG : rot -48:sc= -1.3 USER MOD Set 1.3: A 44 HIS : no HD1:sc= 0.0595 K(o=-2.3,f=-3.5) USER MOD Set 1.4: A 48 HIS : no HD1:sc= -0.0752 K(o=-2.3,f=-3.1) USER MOD Set 2.1: A 29 LYS NZ :NH3+ 179:sc= 0.00469 (180deg=-0.00603) USER MOD Set 2.2: A 30 HIS : no HD1:sc= -0.135 X(o=-0.13,f=-0.3) USER MOD Set 3.1: A 26 TYR OH : rot 137:sc= 0.687 USER MOD Set 3.2: A 38 THR OG1 : rot -15:sc= 1.83 USER MOD Single : A 27 GLN : amide:sc= 0.235 X(o=0.24,f=-0.2) USER MOD Single : A 33 SER OG : rot 180:sc= 0.00928 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -0.857 K(o=-0.86,f=-1.8!) USER MOD Single : A 37 SER OG : 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= -0.532! X(o=-0.53!,f=-1) USER MOD ----------------------------------------------------------------- ATOM 361 N TYR A 26 -8.520 -7.143 2.101 1.00 0.00 N ATOM 362 CA TYR A 26 -7.870 -6.109 2.897 1.00 0.00 C ATOM 363 C TYR A 26 -6.728 -5.462 2.120 1.00 0.00 C ATOM 364 O TYR A 26 -5.978 -6.140 1.418 1.00 0.00 O ATOM 365 CB TYR A 26 -7.341 -6.699 4.205 1.00 0.00 C ATOM 366 CG TYR A 26 -8.429 -7.048 5.195 1.00 0.00 C ATOM 367 CD1 TYR A 26 -9.521 -7.818 4.815 1.00 0.00 C ATOM 368 CD2 TYR A 26 -8.366 -6.606 6.511 1.00 0.00 C ATOM 369 CE1 TYR A 26 -10.518 -8.139 5.716 1.00 0.00 C ATOM 370 CE2 TYR A 26 -9.358 -6.923 7.419 1.00 0.00 C ATOM 371 CZ TYR A 26 -10.432 -7.689 7.017 1.00 0.00 C ATOM 372 OH TYR A 26 -11.422 -8.006 7.918 1.00 0.00 O ATOM 0 HA TYR A 26 -8.611 -5.343 3.126 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -6.763 -7.596 3.982 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -6.657 -5.986 4.665 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.592 -8.172 3.797 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -7.527 -6.005 6.829 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -11.360 -8.739 5.403 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -9.293 -6.573 8.439 1.00 0.00 H new ATOM 0 HH TYR A 26 -11.017 -8.257 8.774 1.00 0.00 H new ATOM 382 N GLN A 27 -6.602 -4.145 2.252 1.00 0.00 N ATOM 383 CA GLN A 27 -5.552 -3.405 1.562 1.00 0.00 C ATOM 384 C GLN A 27 -4.465 -2.967 2.538 1.00 0.00 C ATOM 385 O GLN A 27 -4.649 -2.021 3.305 1.00 0.00 O ATOM 386 CB GLN A 27 -6.140 -2.184 0.853 1.00 0.00 C ATOM 387 CG GLN A 27 -6.564 -2.459 -0.581 1.00 0.00 C ATOM 388 CD GLN A 27 -5.477 -2.126 -1.584 1.00 0.00 C ATOM 389 OE1 GLN A 27 -5.672 -1.300 -2.477 1.00 0.00 O ATOM 390 NE2 GLN A 27 -4.323 -2.767 -1.443 1.00 0.00 N ATOM 0 H GLN A 27 -7.214 -3.569 2.830 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.104 -4.066 0.820 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.003 -1.828 1.416 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.403 -1.381 0.858 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.836 -3.510 -0.681 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.456 -1.876 -0.810 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.204 -3.444 -0.689 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.555 -2.583 -2.089 1.00 0.00 H new ATOM 399 N CYS A 28 -3.332 -3.660 2.504 1.00 0.00 N ATOM 400 CA CYS A 28 -2.214 -3.343 3.385 1.00 0.00 C ATOM 401 C CYS A 28 -1.730 -1.914 3.158 1.00 0.00 C ATOM 402 O CYS A 28 -1.376 -1.536 2.041 1.00 0.00 O ATOM 403 CB CYS A 28 -1.064 -4.325 3.157 1.00 0.00 C ATOM 404 SG CYS A 28 0.242 -4.249 4.426 1.00 0.00 S ATOM 0 H CYS A 28 -3.164 -4.445 1.875 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.559 -3.431 4.415 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.466 -5.338 3.125 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.620 -4.127 2.181 1.00 0.00 H new ATOM 0 HG CYS A 28 -0.040 -5.076 5.389 1.00 0.00 H new ATOM 409 N LYS A 29 -1.718 -1.123 4.225 1.00 0.00 N ATOM 410 CA LYS A 29 -1.276 0.265 4.145 1.00 0.00 C ATOM 411 C LYS A 29 0.234 0.367 4.332 1.00 0.00 C ATOM 412 O LYS A 29 0.734 1.327 4.919 1.00 0.00 O ATOM 413 CB LYS A 29 -1.990 1.110 5.202 1.00 0.00 C ATOM 414 CG LYS A 29 -1.752 0.635 6.625 1.00 0.00 C ATOM 415 CD LYS A 29 -0.562 1.337 7.256 1.00 0.00 C ATOM 416 CE LYS A 29 -0.697 1.412 8.769 1.00 0.00 C ATOM 417 NZ LYS A 29 -0.686 0.060 9.394 1.00 0.00 N ATOM 0 H LYS A 29 -2.009 -1.419 5.157 1.00 0.00 H new ATOM 0 HA LYS A 29 -1.528 0.644 3.154 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -1.658 2.144 5.113 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -3.061 1.101 4.999 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.644 0.819 7.225 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.583 -0.442 6.627 1.00 0.00 H new ATOM 0 HD2 LYS A 29 0.354 0.806 6.997 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -0.473 2.344 6.847 1.00 0.00 H new ATOM 0 HE2 LYS A 29 0.119 2.008 9.177 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -1.625 1.924 9.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -0.763 0.154 10.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -1.490 -0.494 9.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 0.203 -0.425 9.156 1.00 0.00 H new ATOM 431 N HIS A 30 0.957 -0.629 3.829 1.00 0.00 N ATOM 432 CA HIS A 30 2.412 -0.650 3.939 1.00 0.00 C ATOM 433 C HIS A 30 3.053 -0.983 2.596 1.00 0.00 C ATOM 434 O HIS A 30 4.057 -0.383 2.210 1.00 0.00 O ATOM 435 CB HIS A 30 2.850 -1.667 4.993 1.00 0.00 C ATOM 436 CG HIS A 30 2.835 -1.126 6.390 1.00 0.00 C ATOM 437 ND1 HIS A 30 3.299 0.131 6.715 1.00 0.00 N ATOM 438 CD2 HIS A 30 2.406 -1.679 7.549 1.00 0.00 C ATOM 439 CE1 HIS A 30 3.159 0.327 8.014 1.00 0.00 C ATOM 440 NE2 HIS A 30 2.618 -0.756 8.543 1.00 0.00 N ATOM 0 H HIS A 30 0.559 -1.432 3.341 1.00 0.00 H new ATOM 0 HA HIS A 30 2.743 0.343 4.244 1.00 0.00 H new ATOM 0 HB2 HIS A 30 2.194 -2.536 4.942 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.856 -2.012 4.757 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.977 -2.663 7.669 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.439 1.221 8.552 1.00 0.00 H new ATOM 0 HE2 HIS A 30 2.394 -0.885 9.530 1.00 0.00 H new ATOM 448 N CYS A 31 2.468 -1.943 1.888 1.00 0.00 N ATOM 449 CA CYS A 31 2.983 -2.358 0.588 1.00 0.00 C ATOM 450 C CYS A 31 1.882 -2.326 -0.468 1.00 0.00 C ATOM 451 O CYS A 31 2.126 -2.608 -1.642 1.00 0.00 O ATOM 452 CB CYS A 31 3.580 -3.764 0.677 1.00 0.00 C ATOM 453 SG CYS A 31 2.392 -5.044 1.197 1.00 0.00 S ATOM 0 H CYS A 31 1.636 -2.449 2.193 1.00 0.00 H new ATOM 0 HA CYS A 31 3.765 -1.657 0.294 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.988 -4.036 -0.296 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.413 -3.750 1.380 1.00 0.00 H new ATOM 0 HG CYS A 31 1.735 -4.629 2.239 1.00 0.00 H new ATOM 458 N ASP A 32 0.672 -1.982 -0.043 1.00 0.00 N ATOM 459 CA ASP A 32 -0.467 -1.913 -0.951 1.00 0.00 C ATOM 460 C ASP A 32 -0.798 -3.291 -1.514 1.00 0.00 C ATOM 461 O ASP A 32 -0.980 -3.453 -2.721 1.00 0.00 O ATOM 462 CB ASP A 32 -0.176 -0.938 -2.094 1.00 0.00 C ATOM 463 CG ASP A 32 -0.637 0.472 -1.783 1.00 0.00 C ATOM 464 OD1 ASP A 32 -0.772 0.802 -0.586 1.00 0.00 O ATOM 465 OD2 ASP A 32 -0.863 1.247 -2.736 1.00 0.00 O ATOM 0 H ASP A 32 0.454 -1.746 0.925 1.00 0.00 H new ATOM 0 HA ASP A 32 -1.328 -1.555 -0.387 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.895 -0.931 -2.298 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -0.670 -1.287 -3.000 1.00 0.00 H new ATOM 470 N SER A 33 -0.873 -4.283 -0.632 1.00 0.00 N ATOM 471 CA SER A 33 -1.178 -5.649 -1.041 1.00 0.00 C ATOM 472 C SER A 33 -2.658 -5.959 -0.841 1.00 0.00 C ATOM 473 O SER A 33 -3.445 -5.084 -0.480 1.00 0.00 O ATOM 474 CB SER A 33 -0.325 -6.643 -0.250 1.00 0.00 C ATOM 475 OG SER A 33 -0.449 -7.953 -0.776 1.00 0.00 O ATOM 0 H SER A 33 -0.727 -4.166 0.371 1.00 0.00 H new ATOM 0 HA SER A 33 -0.945 -5.745 -2.102 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.720 -6.334 -0.279 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.631 -6.637 0.796 1.00 0.00 H new ATOM 0 HG SER A 33 0.107 -8.569 -0.254 1.00 0.00 H new ATOM 481 N LYS A 34 -3.030 -7.212 -1.078 1.00 0.00 N ATOM 482 CA LYS A 34 -4.415 -7.642 -0.923 1.00 0.00 C ATOM 483 C LYS A 34 -4.493 -8.969 -0.175 1.00 0.00 C ATOM 484 O LYS A 34 -3.841 -9.944 -0.551 1.00 0.00 O ATOM 485 CB LYS A 34 -5.086 -7.775 -2.292 1.00 0.00 C ATOM 486 CG LYS A 34 -5.659 -6.471 -2.818 1.00 0.00 C ATOM 487 CD LYS A 34 -6.651 -6.712 -3.944 1.00 0.00 C ATOM 488 CE LYS A 34 -7.583 -5.524 -4.130 1.00 0.00 C ATOM 489 NZ LYS A 34 -6.887 -4.366 -4.755 1.00 0.00 N ATOM 0 H LYS A 34 -2.391 -7.948 -1.378 1.00 0.00 H new ATOM 0 HA LYS A 34 -4.941 -6.886 -0.340 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -4.359 -8.157 -3.008 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -5.886 -8.513 -2.225 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -6.151 -5.935 -2.006 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -4.849 -5.834 -3.175 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -6.111 -6.901 -4.872 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -7.237 -7.605 -3.729 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -8.428 -5.819 -4.752 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -7.988 -5.225 -3.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -7.556 -3.577 -4.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -6.096 -4.068 -4.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -6.522 -4.643 -5.689 1.00 0.00 H new ATOM 503 N LEU A 35 -5.294 -9.000 0.884 1.00 0.00 N ATOM 504 CA LEU A 35 -5.458 -10.209 1.684 1.00 0.00 C ATOM 505 C LEU A 35 -6.927 -10.613 1.764 1.00 0.00 C ATOM 506 O LEU A 35 -7.818 -9.771 1.659 1.00 0.00 O ATOM 507 CB LEU A 35 -4.899 -9.993 3.091 1.00 0.00 C ATOM 508 CG LEU A 35 -3.377 -10.059 3.226 1.00 0.00 C ATOM 509 CD1 LEU A 35 -2.714 -9.081 2.268 1.00 0.00 C ATOM 510 CD2 LEU A 35 -2.956 -9.772 4.660 1.00 0.00 C ATOM 0 H LEU A 35 -5.840 -8.202 1.209 1.00 0.00 H new ATOM 0 HA LEU A 35 -4.905 -11.014 1.200 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -5.233 -9.019 3.448 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -5.335 -10.741 3.752 1.00 0.00 H new ATOM 0 HG LEU A 35 -3.051 -11.067 2.968 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.631 -9.142 2.378 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -2.989 -9.332 1.244 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -3.046 -8.068 2.495 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -1.870 -9.823 4.738 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -3.294 -8.776 4.946 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -3.402 -10.511 5.325 1.00 0.00 H new ATOM 522 N GLN A 36 -7.170 -11.906 1.954 1.00 0.00 N ATOM 523 CA GLN A 36 -8.531 -12.421 2.050 1.00 0.00 C ATOM 524 C GLN A 36 -9.273 -11.782 3.220 1.00 0.00 C ATOM 525 O GLN A 36 -10.330 -11.178 3.041 1.00 0.00 O ATOM 526 CB GLN A 36 -8.513 -13.942 2.212 1.00 0.00 C ATOM 527 CG GLN A 36 -9.789 -14.619 1.738 1.00 0.00 C ATOM 528 CD GLN A 36 -10.122 -14.293 0.295 1.00 0.00 C ATOM 529 OE1 GLN A 36 -10.657 -13.225 -0.005 1.00 0.00 O ATOM 530 NE2 GLN A 36 -9.805 -15.213 -0.608 1.00 0.00 N ATOM 0 H GLN A 36 -6.443 -12.616 2.044 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.055 -12.167 1.128 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -7.668 -14.348 1.656 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -8.351 -14.185 3.262 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -9.685 -15.698 1.848 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.617 -14.312 2.376 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -9.363 -16.084 -0.315 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -10.004 -15.049 -1.595 1.00 0.00 H new ATOM 539 N SER A 37 -8.712 -11.921 4.417 1.00 0.00 N ATOM 540 CA SER A 37 -9.323 -11.362 5.617 1.00 0.00 C ATOM 541 C SER A 37 -8.263 -11.043 6.668 1.00 0.00 C ATOM 542 O SER A 37 -7.085 -11.355 6.493 1.00 0.00 O ATOM 543 CB SER A 37 -10.352 -12.336 6.193 1.00 0.00 C ATOM 544 OG SER A 37 -11.441 -12.512 5.303 1.00 0.00 O ATOM 0 H SER A 37 -7.835 -12.416 4.581 1.00 0.00 H new ATOM 0 HA SER A 37 -9.826 -10.436 5.341 1.00 0.00 H new ATOM 0 HB2 SER A 37 -9.878 -13.298 6.387 1.00 0.00 H new ATOM 0 HB3 SER A 37 -10.717 -11.961 7.149 1.00 0.00 H new ATOM 0 HG SER A 37 -12.084 -13.140 5.693 1.00 0.00 H new ATOM 550 N THR A 38 -8.692 -10.420 7.761 1.00 0.00 N ATOM 551 CA THR A 38 -7.782 -10.058 8.841 1.00 0.00 C ATOM 552 C THR A 38 -6.851 -11.214 9.186 1.00 0.00 C ATOM 553 O THR A 38 -5.635 -11.042 9.267 1.00 0.00 O ATOM 554 CB THR A 38 -8.552 -9.637 10.107 1.00 0.00 C ATOM 555 OG1 THR A 38 -9.397 -8.518 9.817 1.00 0.00 O ATOM 556 CG2 THR A 38 -7.591 -9.276 11.229 1.00 0.00 C ATOM 0 H THR A 38 -9.664 -10.156 7.922 1.00 0.00 H new ATOM 0 HA THR A 38 -7.191 -9.213 8.487 1.00 0.00 H new ATOM 0 HB THR A 38 -9.164 -10.479 10.431 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.130 -8.119 8.963 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.157 -8.982 12.113 1.00 0.00 H new ATOM 0 HG22 THR A 38 -6.969 -10.139 11.467 1.00 0.00 H new ATOM 0 HG23 THR A 38 -6.957 -8.448 10.912 1.00 0.00 H new ATOM 564 N ALA A 39 -7.429 -12.393 9.389 1.00 0.00 N ATOM 565 CA ALA A 39 -6.650 -13.579 9.724 1.00 0.00 C ATOM 566 C ALA A 39 -5.326 -13.597 8.968 1.00 0.00 C ATOM 567 O ALA A 39 -4.300 -14.009 9.507 1.00 0.00 O ATOM 568 CB ALA A 39 -7.450 -14.838 9.421 1.00 0.00 C ATOM 0 H ALA A 39 -8.435 -12.553 9.327 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.429 -13.550 10.791 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -6.857 -15.716 9.676 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.367 -14.837 10.010 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -7.700 -14.864 8.360 1.00 0.00 H new ATOM 574 N GLU A 40 -5.357 -13.147 7.717 1.00 0.00 N ATOM 575 CA GLU A 40 -4.158 -13.114 6.888 1.00 0.00 C ATOM 576 C GLU A 40 -3.315 -11.881 7.201 1.00 0.00 C ATOM 577 O GLU A 40 -2.085 -11.936 7.185 1.00 0.00 O ATOM 578 CB GLU A 40 -4.536 -13.125 5.406 1.00 0.00 C ATOM 579 CG GLU A 40 -4.814 -14.515 4.859 1.00 0.00 C ATOM 580 CD GLU A 40 -5.972 -15.197 5.561 1.00 0.00 C ATOM 581 OE1 GLU A 40 -5.741 -15.821 6.618 1.00 0.00 O ATOM 582 OE2 GLU A 40 -7.109 -15.107 5.053 1.00 0.00 O ATOM 0 H GLU A 40 -6.199 -12.801 7.256 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.567 -14.003 7.111 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.419 -12.503 5.260 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -3.729 -12.672 4.830 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.030 -14.445 3.793 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -3.919 -15.128 4.963 1.00 0.00 H new ATOM 589 N LEU A 41 -3.986 -10.769 7.483 1.00 0.00 N ATOM 590 CA LEU A 41 -3.299 -9.521 7.798 1.00 0.00 C ATOM 591 C LEU A 41 -2.516 -9.645 9.101 1.00 0.00 C ATOM 592 O LEU A 41 -1.402 -9.133 9.220 1.00 0.00 O ATOM 593 CB LEU A 41 -4.307 -8.375 7.903 1.00 0.00 C ATOM 594 CG LEU A 41 -3.739 -6.965 7.736 1.00 0.00 C ATOM 595 CD1 LEU A 41 -3.246 -6.752 6.313 1.00 0.00 C ATOM 596 CD2 LEU A 41 -4.785 -5.922 8.102 1.00 0.00 C ATOM 0 H LEU A 41 -5.004 -10.706 7.500 1.00 0.00 H new ATOM 0 HA LEU A 41 -2.597 -9.307 6.992 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.079 -8.526 7.148 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.796 -8.435 8.875 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.891 -6.854 8.412 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.846 -5.743 6.214 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.464 -7.477 6.087 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.075 -6.883 5.617 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.363 -4.925 7.977 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.653 -6.033 7.452 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -5.089 -6.060 9.140 1.00 0.00 H new ATOM 608 N THR A 42 -3.105 -10.329 10.077 1.00 0.00 N ATOM 609 CA THR A 42 -2.462 -10.522 11.371 1.00 0.00 C ATOM 610 C THR A 42 -1.080 -11.144 11.211 1.00 0.00 C ATOM 611 O THR A 42 -0.172 -10.874 11.998 1.00 0.00 O ATOM 612 CB THR A 42 -3.312 -11.416 12.293 1.00 0.00 C ATOM 613 OG1 THR A 42 -4.660 -10.935 12.336 1.00 0.00 O ATOM 614 CG2 THR A 42 -2.734 -11.447 13.700 1.00 0.00 C ATOM 0 H THR A 42 -4.027 -10.759 9.996 1.00 0.00 H new ATOM 0 HA THR A 42 -2.363 -9.536 11.825 1.00 0.00 H new ATOM 0 HB THR A 42 -3.301 -12.429 11.890 1.00 0.00 H new ATOM 0 HG1 THR A 42 -5.194 -11.510 12.923 1.00 0.00 H new ATOM 0 HG21 THR A 42 -3.351 -12.085 14.333 1.00 0.00 H new ATOM 0 HG22 THR A 42 -1.719 -11.842 13.668 1.00 0.00 H new ATOM 0 HG23 THR A 42 -2.718 -10.437 14.109 1.00 0.00 H new ATOM 622 N SER A 43 -0.926 -11.978 10.187 1.00 0.00 N ATOM 623 CA SER A 43 0.346 -12.641 9.926 1.00 0.00 C ATOM 624 C SER A 43 1.174 -11.851 8.917 1.00 0.00 C ATOM 625 O SER A 43 2.389 -11.716 9.063 1.00 0.00 O ATOM 626 CB SER A 43 0.108 -14.061 9.408 1.00 0.00 C ATOM 627 OG SER A 43 -0.407 -14.897 10.430 1.00 0.00 O ATOM 0 H SER A 43 -1.666 -12.210 9.525 1.00 0.00 H new ATOM 0 HA SER A 43 0.900 -12.692 10.863 1.00 0.00 H new ATOM 0 HB2 SER A 43 -0.589 -14.034 8.570 1.00 0.00 H new ATOM 0 HB3 SER A 43 1.043 -14.476 9.031 1.00 0.00 H new ATOM 0 HG SER A 43 -0.552 -15.798 10.073 1.00 0.00 H new ATOM 633 N HIS A 44 0.506 -11.331 7.892 1.00 0.00 N ATOM 634 CA HIS A 44 1.179 -10.553 6.857 1.00 0.00 C ATOM 635 C HIS A 44 1.873 -9.335 7.458 1.00 0.00 C ATOM 636 O HIS A 44 3.027 -9.044 7.140 1.00 0.00 O ATOM 637 CB HIS A 44 0.177 -10.109 5.791 1.00 0.00 C ATOM 638 CG HIS A 44 0.765 -9.196 4.760 1.00 0.00 C ATOM 639 ND1 HIS A 44 1.462 -9.651 3.661 1.00 0.00 N ATOM 640 CD2 HIS A 44 0.756 -7.846 4.665 1.00 0.00 C ATOM 641 CE1 HIS A 44 1.857 -8.621 2.935 1.00 0.00 C ATOM 642 NE2 HIS A 44 1.441 -7.513 3.522 1.00 0.00 N ATOM 0 H HIS A 44 -0.500 -11.434 7.756 1.00 0.00 H new ATOM 0 HA HIS A 44 1.934 -11.188 6.393 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -0.228 -10.991 5.295 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.658 -9.605 6.277 1.00 0.00 H new ATOM 0 HD2 HIS A 44 0.296 -7.158 5.359 1.00 0.00 H new ATOM 0 HE1 HIS A 44 2.424 -8.675 2.017 1.00 0.00 H new ATOM 0 HE2 HIS A 44 1.602 -6.565 3.182 1.00 0.00 H new ATOM 650 N LEU A 45 1.163 -8.625 8.328 1.00 0.00 N ATOM 651 CA LEU A 45 1.711 -7.437 8.974 1.00 0.00 C ATOM 652 C LEU A 45 3.014 -7.761 9.697 1.00 0.00 C ATOM 653 O LEU A 45 3.994 -7.025 9.592 1.00 0.00 O ATOM 654 CB LEU A 45 0.698 -6.856 9.962 1.00 0.00 C ATOM 655 CG LEU A 45 -0.267 -5.812 9.399 1.00 0.00 C ATOM 656 CD1 LEU A 45 -1.263 -5.377 10.462 1.00 0.00 C ATOM 657 CD2 LEU A 45 0.500 -4.613 8.861 1.00 0.00 C ATOM 0 H LEU A 45 0.207 -8.851 8.602 1.00 0.00 H new ATOM 0 HA LEU A 45 1.920 -6.698 8.200 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.112 -7.677 10.376 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.246 -6.406 10.790 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.821 -6.263 8.576 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.941 -4.634 10.043 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.835 -6.241 10.800 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.728 -4.944 11.307 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.202 -3.880 8.464 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.080 -4.161 9.666 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.173 -4.938 8.067 1.00 0.00 H new ATOM 669 N ASN A 46 3.019 -8.871 10.428 1.00 0.00 N ATOM 670 CA ASN A 46 4.203 -9.295 11.167 1.00 0.00 C ATOM 671 C ASN A 46 5.454 -9.180 10.302 1.00 0.00 C ATOM 672 O ASN A 46 6.516 -8.781 10.778 1.00 0.00 O ATOM 673 CB ASN A 46 4.037 -10.735 11.655 1.00 0.00 C ATOM 674 CG ASN A 46 3.363 -10.812 13.012 1.00 0.00 C ATOM 675 OD1 ASN A 46 3.993 -10.582 14.044 1.00 0.00 O ATOM 676 ND2 ASN A 46 2.076 -11.136 13.016 1.00 0.00 N ATOM 0 H ASN A 46 2.217 -9.493 10.525 1.00 0.00 H new ATOM 0 HA ASN A 46 4.317 -8.638 12.029 1.00 0.00 H new ATOM 0 HB2 ASN A 46 3.450 -11.297 10.928 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.016 -11.212 11.711 1.00 0.00 H new ATOM 0 HD21 ASN A 46 1.570 -11.203 13.899 1.00 0.00 H new ATOM 0 HD22 ASN A 46 1.593 -11.318 12.136 1.00 0.00 H new ATOM 683 N ILE A 47 5.320 -9.533 9.028 1.00 0.00 N ATOM 684 CA ILE A 47 6.438 -9.469 8.095 1.00 0.00 C ATOM 685 C ILE A 47 7.097 -8.094 8.122 1.00 0.00 C ATOM 686 O ILE A 47 8.316 -7.975 7.992 1.00 0.00 O ATOM 687 CB ILE A 47 5.990 -9.784 6.656 1.00 0.00 C ATOM 688 CG1 ILE A 47 5.423 -11.203 6.574 1.00 0.00 C ATOM 689 CG2 ILE A 47 7.154 -9.616 5.690 1.00 0.00 C ATOM 690 CD1 ILE A 47 4.624 -11.462 5.316 1.00 0.00 C ATOM 0 H ILE A 47 4.448 -9.867 8.618 1.00 0.00 H new ATOM 0 HA ILE A 47 7.159 -10.222 8.414 1.00 0.00 H new ATOM 0 HB ILE A 47 5.205 -9.082 6.374 1.00 0.00 H new ATOM 0 HG12 ILE A 47 6.244 -11.918 6.627 1.00 0.00 H new ATOM 0 HG13 ILE A 47 4.788 -11.383 7.442 1.00 0.00 H new ATOM 0 HG21 ILE A 47 6.822 -9.842 4.677 1.00 0.00 H new ATOM 0 HG22 ILE A 47 7.516 -8.589 5.732 1.00 0.00 H new ATOM 0 HG23 ILE A 47 7.959 -10.296 5.968 1.00 0.00 H new ATOM 0 HD11 ILE A 47 4.253 -12.487 5.325 1.00 0.00 H new ATOM 0 HD12 ILE A 47 3.782 -10.771 5.271 1.00 0.00 H new ATOM 0 HD13 ILE A 47 5.261 -11.315 4.444 1.00 0.00 H new ATOM 702 N HIS A 48 6.283 -7.057 8.292 1.00 0.00 N ATOM 703 CA HIS A 48 6.787 -5.689 8.338 1.00 0.00 C ATOM 704 C HIS A 48 7.462 -5.403 9.676 1.00 0.00 C ATOM 705 O HIS A 48 8.593 -4.923 9.722 1.00 0.00 O ATOM 706 CB HIS A 48 5.648 -4.695 8.105 1.00 0.00 C ATOM 707 CG HIS A 48 5.104 -4.724 6.710 1.00 0.00 C ATOM 708 ND1 HIS A 48 5.901 -4.876 5.595 1.00 0.00 N ATOM 709 CD2 HIS A 48 3.835 -4.620 6.253 1.00 0.00 C ATOM 710 CE1 HIS A 48 5.145 -4.863 4.512 1.00 0.00 C ATOM 711 NE2 HIS A 48 3.887 -4.709 4.883 1.00 0.00 N ATOM 0 H HIS A 48 5.272 -7.138 8.400 1.00 0.00 H new ATOM 0 HA HIS A 48 7.527 -5.574 7.546 1.00 0.00 H new ATOM 0 HB2 HIS A 48 4.841 -4.909 8.805 1.00 0.00 H new ATOM 0 HB3 HIS A 48 6.004 -3.689 8.327 1.00 0.00 H new ATOM 0 HD2 HIS A 48 2.947 -4.491 6.853 1.00 0.00 H new ATOM 0 HE1 HIS A 48 5.496 -4.962 3.495 1.00 0.00 H new ATOM 0 HE2 HIS A 48 3.085 -4.664 4.255 1.00 0.00 H new