USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=11 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 26 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 38 THR OG1 : rot 180:sc= 0.0263 USER MOD Set 2.1: A 27 GLN : amide:sc= -0.816 X(o=-0.9,f=-0.44) USER MOD Set 2.2: A 34 LYS NZ :NH3+ -138:sc= -0.0819 (180deg=-0.431) USER MOD Set 3.1: A 28 CYS SG : rot -160:sc= -0.349 USER MOD Set 3.2: A 31 CYS SG : rot 180:sc= -0.806 USER MOD Set 3.3: A 44 HIS : no HD1:sc= 0.198 K(o=-1,f=-3.7!) USER MOD Set 3.4: A 48 HIS : no HD1:sc= -0.0708 X(o=-1,f=-1.3) USER MOD Single : A 29 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0305) USER MOD Single : A 30 HIS : no HD1:sc= -0.417 X(o=-0.42,f=-0.36) USER MOD Single : A 33 SER OG : rot 180:sc= 0.186 USER MOD Single : A 36 GLN : amide:sc= -0.778 X(o=-0.78,f=-0.4) USER MOD Single : A 37 SER OG : rot 26:sc= 1.2 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 :FLIP amide:sc= -3.92! C(o=-5!,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 361 N TYR A 26 -8.872 -7.220 1.867 1.00 0.00 N ATOM 362 CA TYR A 26 -8.222 -6.183 2.660 1.00 0.00 C ATOM 363 C TYR A 26 -7.128 -5.488 1.856 1.00 0.00 C ATOM 364 O TYR A 26 -6.588 -6.052 0.905 1.00 0.00 O ATOM 365 CB TYR A 26 -7.630 -6.783 3.936 1.00 0.00 C ATOM 366 CG TYR A 26 -8.666 -7.119 4.985 1.00 0.00 C ATOM 367 CD1 TYR A 26 -9.875 -7.705 4.631 1.00 0.00 C ATOM 368 CD2 TYR A 26 -8.436 -6.850 6.328 1.00 0.00 C ATOM 369 CE1 TYR A 26 -10.825 -8.013 5.586 1.00 0.00 C ATOM 370 CE2 TYR A 26 -9.380 -7.156 7.289 1.00 0.00 C ATOM 371 CZ TYR A 26 -10.573 -7.737 6.913 1.00 0.00 C ATOM 372 OH TYR A 26 -11.516 -8.043 7.868 1.00 0.00 O ATOM 0 HA TYR A 26 -8.975 -5.443 2.930 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -7.078 -7.687 3.680 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -6.912 -6.080 4.359 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -10.076 -7.923 3.592 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -7.503 -6.394 6.626 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -11.760 -8.468 5.294 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -9.185 -6.941 8.329 1.00 0.00 H new ATOM 0 HH TYR A 26 -11.181 -7.786 8.752 1.00 0.00 H new ATOM 382 N GLN A 27 -6.806 -4.259 2.246 1.00 0.00 N ATOM 383 CA GLN A 27 -5.776 -3.485 1.562 1.00 0.00 C ATOM 384 C GLN A 27 -4.687 -3.047 2.536 1.00 0.00 C ATOM 385 O GLN A 27 -4.875 -2.109 3.312 1.00 0.00 O ATOM 386 CB GLN A 27 -6.393 -2.261 0.884 1.00 0.00 C ATOM 387 CG GLN A 27 -5.368 -1.334 0.252 1.00 0.00 C ATOM 388 CD GLN A 27 -4.929 -1.800 -1.123 1.00 0.00 C ATOM 389 OE1 GLN A 27 -5.710 -1.785 -2.074 1.00 0.00 O ATOM 390 NE2 GLN A 27 -3.673 -2.217 -1.233 1.00 0.00 N ATOM 0 H GLN A 27 -7.243 -3.778 3.032 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.323 -4.122 0.802 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.091 -2.595 0.116 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.972 -1.702 1.619 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.789 -0.332 0.174 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.497 -1.264 0.903 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.061 -2.212 -0.417 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.321 -2.542 -2.133 1.00 0.00 H new ATOM 399 N CYS A 28 -3.549 -3.732 2.491 1.00 0.00 N ATOM 400 CA CYS A 28 -2.430 -3.414 3.370 1.00 0.00 C ATOM 401 C CYS A 28 -1.988 -1.965 3.186 1.00 0.00 C ATOM 402 O CYS A 28 -1.648 -1.544 2.080 1.00 0.00 O ATOM 403 CB CYS A 28 -1.256 -4.356 3.095 1.00 0.00 C ATOM 404 SG CYS A 28 -0.111 -4.546 4.499 1.00 0.00 S ATOM 0 H CYS A 28 -3.378 -4.511 1.855 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.760 -3.546 4.400 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.647 -5.337 2.823 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.700 -3.985 2.234 1.00 0.00 H new ATOM 0 HG CYS A 28 1.032 -4.993 4.070 1.00 0.00 H new ATOM 409 N LYS A 29 -1.995 -1.208 4.277 1.00 0.00 N ATOM 410 CA LYS A 29 -1.594 0.194 4.239 1.00 0.00 C ATOM 411 C LYS A 29 -0.102 0.340 4.518 1.00 0.00 C ATOM 412 O LYS A 29 0.336 1.331 5.104 1.00 0.00 O ATOM 413 CB LYS A 29 -2.397 1.004 5.259 1.00 0.00 C ATOM 414 CG LYS A 29 -2.202 0.540 6.693 1.00 0.00 C ATOM 415 CD LYS A 29 -1.053 1.273 7.364 1.00 0.00 C ATOM 416 CE LYS A 29 -1.263 1.381 8.867 1.00 0.00 C ATOM 417 NZ LYS A 29 -2.282 2.411 9.212 1.00 0.00 N ATOM 0 H LYS A 29 -2.274 -1.542 5.200 1.00 0.00 H new ATOM 0 HA LYS A 29 -1.798 0.578 3.239 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -2.111 2.053 5.183 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -3.456 0.943 5.007 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -3.120 0.705 7.258 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -2.008 -0.533 6.706 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -0.119 0.749 7.163 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -0.957 2.271 6.936 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -1.576 0.414 9.260 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -0.317 1.630 9.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -2.252 2.600 10.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -2.079 3.288 8.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -3.227 2.065 8.951 1.00 0.00 H new ATOM 431 N HIS A 30 0.675 -0.652 4.095 1.00 0.00 N ATOM 432 CA HIS A 30 2.119 -0.632 4.298 1.00 0.00 C ATOM 433 C HIS A 30 2.856 -0.896 2.989 1.00 0.00 C ATOM 434 O HIS A 30 3.876 -0.269 2.701 1.00 0.00 O ATOM 435 CB HIS A 30 2.523 -1.673 5.343 1.00 0.00 C ATOM 436 CG HIS A 30 2.458 -1.166 6.751 1.00 0.00 C ATOM 437 ND1 HIS A 30 2.772 0.131 7.099 1.00 0.00 N ATOM 438 CD2 HIS A 30 2.110 -1.789 7.901 1.00 0.00 C ATOM 439 CE1 HIS A 30 2.622 0.283 8.402 1.00 0.00 C ATOM 440 NE2 HIS A 30 2.220 -0.867 8.913 1.00 0.00 N ATOM 0 H HIS A 30 0.329 -1.480 3.610 1.00 0.00 H new ATOM 0 HA HIS A 30 2.396 0.359 4.657 1.00 0.00 H new ATOM 0 HB2 HIS A 30 1.872 -2.542 5.248 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.538 -2.011 5.134 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.803 -2.819 8.004 1.00 0.00 H new ATOM 0 HE1 HIS A 30 2.798 1.193 8.956 1.00 0.00 H new ATOM 0 HE2 HIS A 30 2.023 -1.042 9.898 1.00 0.00 H new ATOM 448 N CYS A 31 2.333 -1.828 2.199 1.00 0.00 N ATOM 449 CA CYS A 31 2.941 -2.176 0.920 1.00 0.00 C ATOM 450 C CYS A 31 1.929 -2.051 -0.215 1.00 0.00 C ATOM 451 O CYS A 31 2.287 -2.126 -1.391 1.00 0.00 O ATOM 452 CB CYS A 31 3.498 -3.600 0.968 1.00 0.00 C ATOM 453 SG CYS A 31 2.243 -4.879 1.295 1.00 0.00 S ATOM 0 H CYS A 31 1.489 -2.356 2.422 1.00 0.00 H new ATOM 0 HA CYS A 31 3.758 -1.480 0.732 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.986 -3.820 0.019 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.265 -3.653 1.741 1.00 0.00 H new ATOM 0 HG CYS A 31 2.810 -6.049 1.315 1.00 0.00 H new ATOM 458 N ASP A 32 0.665 -1.861 0.145 1.00 0.00 N ATOM 459 CA ASP A 32 -0.400 -1.725 -0.842 1.00 0.00 C ATOM 460 C ASP A 32 -0.738 -3.075 -1.466 1.00 0.00 C ATOM 461 O ASP A 32 -0.870 -3.192 -2.685 1.00 0.00 O ATOM 462 CB ASP A 32 0.011 -0.734 -1.932 1.00 0.00 C ATOM 463 CG ASP A 32 -1.181 -0.047 -2.568 1.00 0.00 C ATOM 464 OD1 ASP A 32 -1.705 0.912 -1.964 1.00 0.00 O ATOM 465 OD2 ASP A 32 -1.591 -0.468 -3.671 1.00 0.00 O ATOM 0 H ASP A 32 0.352 -1.798 1.114 1.00 0.00 H new ATOM 0 HA ASP A 32 -1.287 -1.348 -0.334 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.674 0.018 -1.504 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.578 -1.259 -2.701 1.00 0.00 H new ATOM 470 N SER A 33 -0.876 -4.093 -0.623 1.00 0.00 N ATOM 471 CA SER A 33 -1.194 -5.437 -1.092 1.00 0.00 C ATOM 472 C SER A 33 -2.662 -5.767 -0.841 1.00 0.00 C ATOM 473 O SER A 33 -3.435 -4.916 -0.400 1.00 0.00 O ATOM 474 CB SER A 33 -0.302 -6.467 -0.397 1.00 0.00 C ATOM 475 OG SER A 33 -0.411 -7.737 -1.017 1.00 0.00 O ATOM 0 H SER A 33 -0.773 -4.013 0.389 1.00 0.00 H new ATOM 0 HA SER A 33 -1.010 -5.473 -2.166 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.735 -6.133 -0.425 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.583 -6.546 0.653 1.00 0.00 H new ATOM 0 HG SER A 33 0.170 -8.377 -0.556 1.00 0.00 H new ATOM 481 N LYS A 34 -3.040 -7.008 -1.126 1.00 0.00 N ATOM 482 CA LYS A 34 -4.415 -7.454 -0.931 1.00 0.00 C ATOM 483 C LYS A 34 -4.454 -8.794 -0.203 1.00 0.00 C ATOM 484 O LYS A 34 -3.774 -9.744 -0.593 1.00 0.00 O ATOM 485 CB LYS A 34 -5.130 -7.572 -2.279 1.00 0.00 C ATOM 486 CG LYS A 34 -5.457 -6.232 -2.914 1.00 0.00 C ATOM 487 CD LYS A 34 -6.528 -6.368 -3.983 1.00 0.00 C ATOM 488 CE LYS A 34 -7.003 -5.008 -4.472 1.00 0.00 C ATOM 489 NZ LYS A 34 -7.642 -4.220 -3.382 1.00 0.00 N ATOM 0 H LYS A 34 -2.413 -7.724 -1.493 1.00 0.00 H new ATOM 0 HA LYS A 34 -4.928 -6.713 -0.318 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -4.505 -8.146 -2.963 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -6.053 -8.135 -2.143 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -5.795 -5.537 -2.145 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -4.555 -5.807 -3.354 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -6.135 -6.941 -4.823 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -7.374 -6.928 -3.583 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -6.157 -4.451 -4.875 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -7.714 -5.143 -5.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -8.493 -3.748 -3.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -7.907 -4.856 -2.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -6.973 -3.505 -3.033 1.00 0.00 H new ATOM 503 N LEU A 35 -5.255 -8.864 0.854 1.00 0.00 N ATOM 504 CA LEU A 35 -5.385 -10.089 1.636 1.00 0.00 C ATOM 505 C LEU A 35 -6.847 -10.509 1.752 1.00 0.00 C ATOM 506 O LEU A 35 -7.752 -9.705 1.530 1.00 0.00 O ATOM 507 CB LEU A 35 -4.786 -9.893 3.030 1.00 0.00 C ATOM 508 CG LEU A 35 -3.265 -10.007 3.129 1.00 0.00 C ATOM 509 CD1 LEU A 35 -2.593 -9.072 2.135 1.00 0.00 C ATOM 510 CD2 LEU A 35 -2.799 -9.706 4.546 1.00 0.00 C ATOM 0 H LEU A 35 -5.824 -8.087 1.190 1.00 0.00 H new ATOM 0 HA LEU A 35 -4.840 -10.880 1.121 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -5.081 -8.909 3.395 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -5.230 -10.628 3.701 1.00 0.00 H new ATOM 0 HG LEU A 35 -2.980 -11.030 2.883 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.511 -9.167 2.220 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -2.902 -9.334 1.123 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -2.885 -8.044 2.348 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -1.714 -9.792 4.598 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -3.096 -8.694 4.820 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -3.253 -10.417 5.237 1.00 0.00 H new ATOM 522 N GLN A 36 -7.068 -11.771 2.104 1.00 0.00 N ATOM 523 CA GLN A 36 -8.420 -12.296 2.251 1.00 0.00 C ATOM 524 C GLN A 36 -9.146 -11.616 3.407 1.00 0.00 C ATOM 525 O GLN A 36 -10.291 -11.187 3.267 1.00 0.00 O ATOM 526 CB GLN A 36 -8.381 -13.809 2.477 1.00 0.00 C ATOM 527 CG GLN A 36 -7.876 -14.591 1.276 1.00 0.00 C ATOM 528 CD GLN A 36 -8.366 -14.020 -0.040 1.00 0.00 C ATOM 529 OE1 GLN A 36 -9.402 -14.433 -0.562 1.00 0.00 O ATOM 530 NE2 GLN A 36 -7.622 -13.064 -0.585 1.00 0.00 N ATOM 0 H GLN A 36 -6.329 -12.448 2.293 1.00 0.00 H new ATOM 0 HA GLN A 36 -8.965 -12.087 1.331 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -7.743 -14.023 3.334 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -9.383 -14.156 2.731 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -6.786 -14.596 1.282 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -8.200 -15.628 1.361 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -6.771 -12.752 -0.118 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -7.902 -12.642 -1.470 1.00 0.00 H new ATOM 539 N SER A 37 -8.472 -11.521 4.548 1.00 0.00 N ATOM 540 CA SER A 37 -9.054 -10.896 5.730 1.00 0.00 C ATOM 541 C SER A 37 -8.021 -10.779 6.847 1.00 0.00 C ATOM 542 O SER A 37 -6.858 -11.147 6.676 1.00 0.00 O ATOM 543 CB SER A 37 -10.259 -11.702 6.218 1.00 0.00 C ATOM 544 OG SER A 37 -11.456 -11.250 5.607 1.00 0.00 O ATOM 0 H SER A 37 -7.522 -11.869 4.679 1.00 0.00 H new ATOM 0 HA SER A 37 -9.383 -9.894 5.456 1.00 0.00 H new ATOM 0 HB2 SER A 37 -10.109 -12.758 5.994 1.00 0.00 H new ATOM 0 HB3 SER A 37 -10.344 -11.615 7.301 1.00 0.00 H new ATOM 0 HG SER A 37 -11.247 -10.843 4.740 1.00 0.00 H new ATOM 550 N THR A 38 -8.454 -10.263 7.993 1.00 0.00 N ATOM 551 CA THR A 38 -7.569 -10.095 9.139 1.00 0.00 C ATOM 552 C THR A 38 -6.648 -11.300 9.304 1.00 0.00 C ATOM 553 O THR A 38 -5.427 -11.174 9.227 1.00 0.00 O ATOM 554 CB THR A 38 -8.367 -9.892 10.441 1.00 0.00 C ATOM 555 OG1 THR A 38 -9.700 -10.390 10.281 1.00 0.00 O ATOM 556 CG2 THR A 38 -8.412 -8.420 10.823 1.00 0.00 C ATOM 0 H THR A 38 -9.413 -9.954 8.152 1.00 0.00 H new ATOM 0 HA THR A 38 -6.969 -9.205 8.947 1.00 0.00 H new ATOM 0 HB THR A 38 -7.867 -10.443 11.238 1.00 0.00 H new ATOM 0 HG1 THR A 38 -10.200 -10.259 11.113 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.981 -8.301 11.745 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.397 -8.052 10.972 1.00 0.00 H new ATOM 0 HG23 THR A 38 -8.891 -7.852 10.026 1.00 0.00 H new ATOM 564 N ALA A 39 -7.243 -12.466 9.530 1.00 0.00 N ATOM 565 CA ALA A 39 -6.476 -13.694 9.702 1.00 0.00 C ATOM 566 C ALA A 39 -5.194 -13.661 8.877 1.00 0.00 C ATOM 567 O ALA A 39 -4.154 -14.156 9.310 1.00 0.00 O ATOM 568 CB ALA A 39 -7.320 -14.901 9.322 1.00 0.00 C ATOM 0 H ALA A 39 -8.254 -12.587 9.598 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.198 -13.775 10.753 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -6.735 -15.811 9.455 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.204 -14.942 9.958 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -7.627 -14.817 8.280 1.00 0.00 H new ATOM 574 N GLU A 40 -5.277 -13.074 7.687 1.00 0.00 N ATOM 575 CA GLU A 40 -4.122 -12.979 6.801 1.00 0.00 C ATOM 576 C GLU A 40 -3.292 -11.739 7.121 1.00 0.00 C ATOM 577 O GLU A 40 -2.062 -11.795 7.159 1.00 0.00 O ATOM 578 CB GLU A 40 -4.575 -12.940 5.340 1.00 0.00 C ATOM 579 CG GLU A 40 -4.846 -14.314 4.750 1.00 0.00 C ATOM 580 CD GLU A 40 -3.573 -15.056 4.391 1.00 0.00 C ATOM 581 OE1 GLU A 40 -2.548 -14.390 4.141 1.00 0.00 O ATOM 582 OE2 GLU A 40 -3.604 -16.305 4.362 1.00 0.00 O ATOM 0 H GLU A 40 -6.130 -12.658 7.315 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.501 -13.861 6.958 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.480 -12.337 5.265 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -3.810 -12.442 4.744 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.418 -14.906 5.465 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.464 -14.207 3.858 1.00 0.00 H new ATOM 589 N LEU A 41 -3.973 -10.622 7.350 1.00 0.00 N ATOM 590 CA LEU A 41 -3.299 -9.367 7.666 1.00 0.00 C ATOM 591 C LEU A 41 -2.474 -9.499 8.942 1.00 0.00 C ATOM 592 O LEU A 41 -1.291 -9.157 8.968 1.00 0.00 O ATOM 593 CB LEU A 41 -4.323 -8.241 7.822 1.00 0.00 C ATOM 594 CG LEU A 41 -3.814 -6.827 7.538 1.00 0.00 C ATOM 595 CD1 LEU A 41 -3.493 -6.661 6.061 1.00 0.00 C ATOM 596 CD2 LEU A 41 -4.837 -5.793 7.983 1.00 0.00 C ATOM 0 H LEU A 41 -4.991 -10.559 7.323 1.00 0.00 H new ATOM 0 HA LEU A 41 -2.626 -9.127 6.843 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.161 -8.444 7.156 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.711 -8.268 8.840 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.898 -6.671 8.107 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -3.132 -5.649 5.879 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.724 -7.378 5.773 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.392 -6.838 5.471 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.458 -4.793 7.773 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.770 -5.948 7.442 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -5.017 -5.896 9.053 1.00 0.00 H new ATOM 608 N THR A 42 -3.105 -9.998 10.001 1.00 0.00 N ATOM 609 CA THR A 42 -2.430 -10.177 11.280 1.00 0.00 C ATOM 610 C THR A 42 -1.066 -10.831 11.095 1.00 0.00 C ATOM 611 O THR A 42 -0.102 -10.483 11.776 1.00 0.00 O ATOM 612 CB THR A 42 -3.271 -11.033 12.245 1.00 0.00 C ATOM 613 OG1 THR A 42 -4.524 -10.391 12.504 1.00 0.00 O ATOM 614 CG2 THR A 42 -2.530 -11.258 13.554 1.00 0.00 C ATOM 0 H THR A 42 -4.084 -10.285 9.997 1.00 0.00 H new ATOM 0 HA THR A 42 -2.298 -9.184 11.709 1.00 0.00 H new ATOM 0 HB THR A 42 -3.450 -12.001 11.776 1.00 0.00 H new ATOM 0 HG1 THR A 42 -5.054 -10.942 13.117 1.00 0.00 H new ATOM 0 HG21 THR A 42 -3.144 -11.865 14.220 1.00 0.00 H new ATOM 0 HG22 THR A 42 -1.590 -11.773 13.356 1.00 0.00 H new ATOM 0 HG23 THR A 42 -2.325 -10.297 14.026 1.00 0.00 H new ATOM 622 N SER A 43 -0.991 -11.781 10.167 1.00 0.00 N ATOM 623 CA SER A 43 0.256 -12.487 9.895 1.00 0.00 C ATOM 624 C SER A 43 1.143 -11.678 8.953 1.00 0.00 C ATOM 625 O SER A 43 2.310 -11.422 9.249 1.00 0.00 O ATOM 626 CB SER A 43 -0.034 -13.860 9.287 1.00 0.00 C ATOM 627 OG SER A 43 1.011 -14.775 9.572 1.00 0.00 O ATOM 0 H SER A 43 -1.779 -12.079 9.592 1.00 0.00 H new ATOM 0 HA SER A 43 0.784 -12.620 10.839 1.00 0.00 H new ATOM 0 HB2 SER A 43 -0.975 -14.244 9.680 1.00 0.00 H new ATOM 0 HB3 SER A 43 -0.155 -13.765 8.208 1.00 0.00 H new ATOM 0 HG SER A 43 0.801 -15.646 9.174 1.00 0.00 H new ATOM 633 N HIS A 44 0.580 -11.279 7.817 1.00 0.00 N ATOM 634 CA HIS A 44 1.319 -10.499 6.831 1.00 0.00 C ATOM 635 C HIS A 44 2.022 -9.316 7.490 1.00 0.00 C ATOM 636 O HIS A 44 3.130 -8.944 7.102 1.00 0.00 O ATOM 637 CB HIS A 44 0.377 -10.001 5.734 1.00 0.00 C ATOM 638 CG HIS A 44 1.046 -9.117 4.726 1.00 0.00 C ATOM 639 ND1 HIS A 44 2.036 -9.561 3.875 1.00 0.00 N ATOM 640 CD2 HIS A 44 0.861 -7.809 4.434 1.00 0.00 C ATOM 641 CE1 HIS A 44 2.432 -8.564 3.105 1.00 0.00 C ATOM 642 NE2 HIS A 44 1.734 -7.489 3.424 1.00 0.00 N ATOM 0 H HIS A 44 -0.385 -11.483 7.557 1.00 0.00 H new ATOM 0 HA HIS A 44 2.075 -11.145 6.385 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -0.056 -10.860 5.221 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.447 -9.455 6.194 1.00 0.00 H new ATOM 0 HD2 HIS A 44 0.157 -7.141 4.908 1.00 0.00 H new ATOM 0 HE1 HIS A 44 3.196 -8.618 2.344 1.00 0.00 H new ATOM 0 HE2 HIS A 44 1.828 -6.571 2.990 1.00 0.00 H new ATOM 650 N LEU A 45 1.371 -8.728 8.487 1.00 0.00 N ATOM 651 CA LEU A 45 1.933 -7.586 9.200 1.00 0.00 C ATOM 652 C LEU A 45 3.209 -7.979 9.938 1.00 0.00 C ATOM 653 O LEU A 45 4.206 -7.260 9.899 1.00 0.00 O ATOM 654 CB LEU A 45 0.910 -7.024 10.189 1.00 0.00 C ATOM 655 CG LEU A 45 -0.114 -6.046 9.613 1.00 0.00 C ATOM 656 CD1 LEU A 45 -1.076 -5.580 10.695 1.00 0.00 C ATOM 657 CD2 LEU A 45 0.586 -4.856 8.972 1.00 0.00 C ATOM 0 H LEU A 45 0.453 -9.023 8.820 1.00 0.00 H new ATOM 0 HA LEU A 45 2.181 -6.818 8.468 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.372 -7.859 10.638 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.449 -6.523 10.993 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.687 -6.563 8.844 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.797 -4.885 10.266 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.603 -6.440 11.108 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.518 -5.081 11.487 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.159 -4.171 8.567 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.185 -4.339 9.722 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.233 -5.205 8.167 1.00 0.00 H new ATOM 669 N ASN A 46 3.169 -9.126 10.608 1.00 0.00 N ATOM 670 CA ASN A 46 4.323 -9.616 11.353 1.00 0.00 C ATOM 671 C ASN A 46 5.596 -9.503 10.521 1.00 0.00 C ATOM 672 O ASN A 46 6.667 -9.194 11.045 1.00 0.00 O ATOM 673 CB ASN A 46 4.103 -11.070 11.776 1.00 0.00 C ATOM 674 CG ASN A 46 2.733 -11.295 12.385 1.00 0.00 C ATOM 675 OD1 ASN A 46 2.101 -10.216 12.834 1.00 0.00 O flip ATOM 676 ND2 ASN A 46 2.248 -12.424 12.451 1.00 0.00 N flip ATOM 0 H ASN A 46 2.351 -9.733 10.650 1.00 0.00 H new ATOM 0 HA ASN A 46 4.438 -8.999 12.244 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.223 -11.720 10.909 1.00 0.00 H new ATOM 0 HB3 ASN A 46 4.869 -11.356 12.497 1.00 0.00 H new ATOM 0 HD21 ASN A 46 2.769 -13.225 12.093 1.00 0.00 H new ATOM 0 HD22 ASN A 46 1.325 -12.559 12.863 1.00 0.00 H new ATOM 683 N ILE A 47 5.472 -9.756 9.222 1.00 0.00 N ATOM 684 CA ILE A 47 6.612 -9.681 8.317 1.00 0.00 C ATOM 685 C ILE A 47 7.208 -8.278 8.299 1.00 0.00 C ATOM 686 O ILE A 47 8.425 -8.110 8.203 1.00 0.00 O ATOM 687 CB ILE A 47 6.219 -10.079 6.882 1.00 0.00 C ATOM 688 CG1 ILE A 47 5.673 -11.508 6.857 1.00 0.00 C ATOM 689 CG2 ILE A 47 7.414 -9.946 5.950 1.00 0.00 C ATOM 690 CD1 ILE A 47 4.823 -11.808 5.642 1.00 0.00 C ATOM 0 H ILE A 47 4.593 -10.015 8.773 1.00 0.00 H new ATOM 0 HA ILE A 47 7.357 -10.385 8.689 1.00 0.00 H new ATOM 0 HB ILE A 47 5.436 -9.405 6.535 1.00 0.00 H new ATOM 0 HG12 ILE A 47 6.508 -12.208 6.888 1.00 0.00 H new ATOM 0 HG13 ILE A 47 5.081 -11.678 7.756 1.00 0.00 H new ATOM 0 HG21 ILE A 47 7.121 -10.231 4.940 1.00 0.00 H new ATOM 0 HG22 ILE A 47 7.762 -8.913 5.949 1.00 0.00 H new ATOM 0 HG23 ILE A 47 8.217 -10.599 6.292 1.00 0.00 H new ATOM 0 HD11 ILE A 47 4.470 -12.838 5.690 1.00 0.00 H new ATOM 0 HD12 ILE A 47 3.968 -11.132 5.620 1.00 0.00 H new ATOM 0 HD13 ILE A 47 5.418 -11.670 4.739 1.00 0.00 H new ATOM 702 N HIS A 48 6.344 -7.273 8.394 1.00 0.00 N ATOM 703 CA HIS A 48 6.785 -5.882 8.391 1.00 0.00 C ATOM 704 C HIS A 48 7.489 -5.533 9.699 1.00 0.00 C ATOM 705 O HIS A 48 8.602 -5.009 9.695 1.00 0.00 O ATOM 706 CB HIS A 48 5.595 -4.948 8.172 1.00 0.00 C ATOM 707 CG HIS A 48 5.054 -4.983 6.776 1.00 0.00 C ATOM 708 ND1 HIS A 48 5.835 -5.254 5.673 1.00 0.00 N ATOM 709 CD2 HIS A 48 3.800 -4.783 6.308 1.00 0.00 C ATOM 710 CE1 HIS A 48 5.086 -5.216 4.585 1.00 0.00 C ATOM 711 NE2 HIS A 48 3.846 -4.933 4.943 1.00 0.00 N ATOM 0 H HIS A 48 5.335 -7.395 8.474 1.00 0.00 H new ATOM 0 HA HIS A 48 7.493 -5.752 7.572 1.00 0.00 H new ATOM 0 HB2 HIS A 48 4.800 -5.217 8.868 1.00 0.00 H new ATOM 0 HB3 HIS A 48 5.896 -3.928 8.411 1.00 0.00 H new ATOM 0 HD2 HIS A 48 2.926 -4.549 6.898 1.00 0.00 H new ATOM 0 HE1 HIS A 48 5.429 -5.387 3.575 1.00 0.00 H new ATOM 0 HE2 HIS A 48 3.052 -4.841 4.309 1.00 0.00 H new