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 28 CYS SG : rot 160:sc= -1.27 USER MOD Set 1.2: A 31 CYS SG : rot -41:sc= -0.675 USER MOD Set 1.3: A 44 HIS : no HD1:sc= 0.697 K(o=-3.9,f=-9.9!) USER MOD Set 1.4: A 48 HIS : no HE2:sc= -2.63 K(o=-3.9,f=-5.8!) USER MOD Set 2.1: A 26 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 38 THR OG1 : rot 180:sc= 0.0029 USER MOD Single : A 27 GLN :FLIP amide:sc= -1.4 F(o=-4!,f=-1.4) USER MOD Single : A 29 LYS NZ :NH3+ 156:sc= -0.0903 (180deg=-0.419) USER MOD Single : A 30 HIS : no HD1:sc= -1.59 K(o=-1.6,f=-4.6!) USER MOD Single : A 33 SER OG : rot 180:sc= 0.139 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 37 SER OG : rot 180:sc= -0.143 USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.0443 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= 0.206 K(o=0.21,f=-0.39) USER MOD ----------------------------------------------------------------- ATOM 361 N TYR A 26 -7.933 -6.786 1.285 1.00 0.00 N ATOM 362 CA TYR A 26 -7.420 -5.916 2.337 1.00 0.00 C ATOM 363 C TYR A 26 -6.199 -5.138 1.853 1.00 0.00 C ATOM 364 O TYR A 26 -5.143 -5.717 1.598 1.00 0.00 O ATOM 365 CB TYR A 26 -7.058 -6.736 3.576 1.00 0.00 C ATOM 366 CG TYR A 26 -8.259 -7.172 4.385 1.00 0.00 C ATOM 367 CD1 TYR A 26 -9.377 -7.717 3.767 1.00 0.00 C ATOM 368 CD2 TYR A 26 -8.275 -7.038 5.768 1.00 0.00 C ATOM 369 CE1 TYR A 26 -10.477 -8.115 4.502 1.00 0.00 C ATOM 370 CE2 TYR A 26 -9.369 -7.435 6.511 1.00 0.00 C ATOM 371 CZ TYR A 26 -10.468 -7.973 5.874 1.00 0.00 C ATOM 372 OH TYR A 26 -11.561 -8.369 6.611 1.00 0.00 O ATOM 0 HA TYR A 26 -8.203 -5.204 2.598 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -6.499 -7.619 3.267 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -6.397 -6.147 4.211 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.387 -7.832 2.693 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -7.417 -6.616 6.270 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -11.339 -8.535 4.005 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -9.364 -7.325 7.585 1.00 0.00 H new ATOM 0 HH TYR A 26 -11.392 -8.202 7.562 1.00 0.00 H new ATOM 382 N GLN A 27 -6.353 -3.824 1.731 1.00 0.00 N ATOM 383 CA GLN A 27 -5.264 -2.967 1.278 1.00 0.00 C ATOM 384 C GLN A 27 -4.404 -2.513 2.453 1.00 0.00 C ATOM 385 O GLN A 27 -4.666 -1.476 3.063 1.00 0.00 O ATOM 386 CB GLN A 27 -5.820 -1.749 0.537 1.00 0.00 C ATOM 387 CG GLN A 27 -4.744 -0.795 0.043 1.00 0.00 C ATOM 388 CD GLN A 27 -3.955 -1.358 -1.122 1.00 0.00 C ATOM 389 OE1 GLN A 27 -2.987 -2.216 -0.822 1.00 0.00 O flip ATOM 390 NE2 GLN A 27 -4.211 -1.025 -2.279 1.00 0.00 N flip ATOM 0 H GLN A 27 -7.221 -3.330 1.939 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.640 -3.545 0.596 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.410 -2.090 -0.314 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.497 -1.209 1.199 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.207 0.145 -0.257 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.062 -0.567 0.862 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.964 -0.362 -2.464 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.670 -1.412 -3.053 1.00 0.00 H new ATOM 399 N CYS A 28 -3.377 -3.296 2.765 1.00 0.00 N ATOM 400 CA CYS A 28 -2.478 -2.977 3.868 1.00 0.00 C ATOM 401 C CYS A 28 -2.022 -1.522 3.793 1.00 0.00 C ATOM 402 O CYS A 28 -1.905 -0.951 2.709 1.00 0.00 O ATOM 403 CB CYS A 28 -1.263 -3.906 3.848 1.00 0.00 C ATOM 404 SG CYS A 28 -0.048 -3.568 5.163 1.00 0.00 S ATOM 0 H CYS A 28 -3.146 -4.157 2.269 1.00 0.00 H new ATOM 0 HA CYS A 28 -3.022 -3.122 4.802 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.605 -4.937 3.940 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.769 -3.820 2.880 1.00 0.00 H new ATOM 0 HG CYS A 28 0.699 -4.616 5.343 1.00 0.00 H new ATOM 409 N LYS A 29 -1.766 -0.929 4.954 1.00 0.00 N ATOM 410 CA LYS A 29 -1.321 0.458 5.022 1.00 0.00 C ATOM 411 C LYS A 29 0.156 0.538 5.394 1.00 0.00 C ATOM 412 O LYS A 29 0.595 1.495 6.033 1.00 0.00 O ATOM 413 CB LYS A 29 -2.157 1.234 6.043 1.00 0.00 C ATOM 414 CG LYS A 29 -1.857 0.861 7.484 1.00 0.00 C ATOM 415 CD LYS A 29 -2.434 -0.499 7.841 1.00 0.00 C ATOM 416 CE LYS A 29 -2.857 -0.560 9.300 1.00 0.00 C ATOM 417 NZ LYS A 29 -4.018 0.330 9.579 1.00 0.00 N ATOM 0 H LYS A 29 -1.859 -1.387 5.861 1.00 0.00 H new ATOM 0 HA LYS A 29 -1.455 0.905 4.037 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -1.981 2.301 5.909 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -3.214 1.058 5.843 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -0.778 0.852 7.641 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -2.270 1.618 8.150 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -3.292 -0.710 7.203 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -1.692 -1.273 7.644 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.115 -1.586 9.560 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -2.018 -0.272 9.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -4.526 -0.015 10.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -3.680 1.298 9.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -4.660 0.330 8.761 1.00 0.00 H new ATOM 431 N HIS A 30 0.919 -0.473 4.990 1.00 0.00 N ATOM 432 CA HIS A 30 2.348 -0.515 5.279 1.00 0.00 C ATOM 433 C HIS A 30 3.150 -0.806 4.014 1.00 0.00 C ATOM 434 O HIS A 30 4.220 -0.235 3.800 1.00 0.00 O ATOM 435 CB HIS A 30 2.644 -1.577 6.339 1.00 0.00 C ATOM 436 CG HIS A 30 2.221 -1.179 7.720 1.00 0.00 C ATOM 437 ND1 HIS A 30 0.928 -0.821 8.037 1.00 0.00 N ATOM 438 CD2 HIS A 30 2.929 -1.085 8.870 1.00 0.00 C ATOM 439 CE1 HIS A 30 0.858 -0.523 9.322 1.00 0.00 C ATOM 440 NE2 HIS A 30 2.059 -0.675 9.851 1.00 0.00 N ATOM 0 H HIS A 30 0.572 -1.274 4.462 1.00 0.00 H new ATOM 0 HA HIS A 30 2.645 0.462 5.660 1.00 0.00 H new ATOM 0 HB2 HIS A 30 2.138 -2.503 6.065 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.713 -1.787 6.342 1.00 0.00 H new ATOM 0 HD2 HIS A 30 3.981 -1.293 8.993 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.030 -0.209 9.850 1.00 0.00 H new ATOM 0 HE2 HIS A 30 2.301 -0.514 10.829 1.00 0.00 H new ATOM 448 N CYS A 31 2.626 -1.697 3.179 1.00 0.00 N ATOM 449 CA CYS A 31 3.293 -2.064 1.935 1.00 0.00 C ATOM 450 C CYS A 31 2.339 -1.945 0.751 1.00 0.00 C ATOM 451 O CYS A 31 2.732 -2.143 -0.399 1.00 0.00 O ATOM 452 CB CYS A 31 3.836 -3.492 2.026 1.00 0.00 C ATOM 453 SG CYS A 31 2.570 -4.746 2.404 1.00 0.00 S ATOM 0 H CYS A 31 1.741 -2.178 3.341 1.00 0.00 H new ATOM 0 HA CYS A 31 4.124 -1.376 1.780 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.315 -3.748 1.081 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.608 -3.527 2.795 1.00 0.00 H new ATOM 0 HG CYS A 31 1.760 -4.285 3.310 1.00 0.00 H new ATOM 458 N ASP A 32 1.084 -1.621 1.040 1.00 0.00 N ATOM 459 CA ASP A 32 0.073 -1.474 -0.001 1.00 0.00 C ATOM 460 C ASP A 32 -0.185 -2.805 -0.700 1.00 0.00 C ATOM 461 O ASP A 32 -0.238 -2.873 -1.928 1.00 0.00 O ATOM 462 CB ASP A 32 0.511 -0.424 -1.023 1.00 0.00 C ATOM 463 CG ASP A 32 0.022 0.967 -0.670 1.00 0.00 C ATOM 464 OD1 ASP A 32 0.040 1.315 0.529 1.00 0.00 O ATOM 465 OD2 ASP A 32 -0.379 1.707 -1.592 1.00 0.00 O ATOM 0 H ASP A 32 0.742 -1.455 1.986 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.853 -1.146 0.471 1.00 0.00 H new ATOM 0 HB2 ASP A 32 1.599 -0.418 -1.089 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.133 -0.700 -2.008 1.00 0.00 H new ATOM 470 N SER A 33 -0.343 -3.862 0.091 1.00 0.00 N ATOM 471 CA SER A 33 -0.590 -5.193 -0.452 1.00 0.00 C ATOM 472 C SER A 33 -2.085 -5.500 -0.478 1.00 0.00 C ATOM 473 O SER A 33 -2.912 -4.646 -0.158 1.00 0.00 O ATOM 474 CB SER A 33 0.145 -6.249 0.375 1.00 0.00 C ATOM 475 OG SER A 33 0.154 -7.501 -0.288 1.00 0.00 O ATOM 0 H SER A 33 -0.304 -3.822 1.110 1.00 0.00 H new ATOM 0 HA SER A 33 -0.214 -5.217 -1.475 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.169 -5.924 0.558 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.335 -6.353 1.348 1.00 0.00 H new ATOM 0 HG SER A 33 0.631 -8.158 0.260 1.00 0.00 H new ATOM 481 N LYS A 34 -2.423 -6.726 -0.861 1.00 0.00 N ATOM 482 CA LYS A 34 -3.817 -7.149 -0.929 1.00 0.00 C ATOM 483 C LYS A 34 -3.994 -8.537 -0.320 1.00 0.00 C ATOM 484 O LYS A 34 -3.552 -9.536 -0.889 1.00 0.00 O ATOM 485 CB LYS A 34 -4.301 -7.152 -2.381 1.00 0.00 C ATOM 486 CG LYS A 34 -4.613 -5.767 -2.920 1.00 0.00 C ATOM 487 CD LYS A 34 -5.141 -5.829 -4.344 1.00 0.00 C ATOM 488 CE LYS A 34 -4.939 -4.508 -5.071 1.00 0.00 C ATOM 489 NZ LYS A 34 -5.414 -4.573 -6.481 1.00 0.00 N ATOM 0 H LYS A 34 -1.751 -7.445 -1.129 1.00 0.00 H new ATOM 0 HA LYS A 34 -4.414 -6.440 -0.355 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -3.539 -7.614 -3.008 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -5.194 -7.772 -2.456 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -5.350 -5.283 -2.279 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -3.713 -5.153 -2.891 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -4.633 -6.626 -4.887 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -6.202 -6.079 -4.329 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -5.473 -3.718 -4.544 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -3.882 -4.243 -5.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -5.259 -3.654 -6.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -4.887 -5.310 -6.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -6.429 -4.801 -6.495 1.00 0.00 H new ATOM 503 N LEU A 35 -4.644 -8.592 0.837 1.00 0.00 N ATOM 504 CA LEU A 35 -4.881 -9.858 1.522 1.00 0.00 C ATOM 505 C LEU A 35 -6.351 -10.256 1.437 1.00 0.00 C ATOM 506 O LEU A 35 -7.217 -9.417 1.192 1.00 0.00 O ATOM 507 CB LEU A 35 -4.452 -9.756 2.987 1.00 0.00 C ATOM 508 CG LEU A 35 -2.957 -9.916 3.261 1.00 0.00 C ATOM 509 CD1 LEU A 35 -2.150 -8.965 2.391 1.00 0.00 C ATOM 510 CD2 LEU A 35 -2.656 -9.679 4.734 1.00 0.00 C ATOM 0 H LEU A 35 -5.016 -7.775 1.321 1.00 0.00 H new ATOM 0 HA LEU A 35 -4.286 -10.627 1.029 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -4.770 -8.787 3.371 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -4.989 -10.516 3.556 1.00 0.00 H new ATOM 0 HG LEU A 35 -2.669 -10.937 3.011 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.088 -9.093 2.600 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -2.342 -9.182 1.340 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -2.441 -7.937 2.608 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -1.587 -9.797 4.910 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -2.960 -8.669 5.010 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -3.205 -10.401 5.338 1.00 0.00 H new ATOM 522 N GLN A 36 -6.624 -11.540 1.643 1.00 0.00 N ATOM 523 CA GLN A 36 -7.989 -12.049 1.591 1.00 0.00 C ATOM 524 C GLN A 36 -8.830 -11.468 2.723 1.00 0.00 C ATOM 525 O GLN A 36 -9.860 -10.838 2.485 1.00 0.00 O ATOM 526 CB GLN A 36 -7.991 -13.576 1.670 1.00 0.00 C ATOM 527 CG GLN A 36 -7.360 -14.249 0.461 1.00 0.00 C ATOM 528 CD GLN A 36 -7.093 -15.724 0.687 1.00 0.00 C ATOM 529 OE1 GLN A 36 -7.723 -16.358 1.534 1.00 0.00 O ATOM 530 NE2 GLN A 36 -6.155 -16.279 -0.072 1.00 0.00 N ATOM 0 H GLN A 36 -5.918 -12.247 1.848 1.00 0.00 H new ATOM 0 HA GLN A 36 -8.428 -11.742 0.642 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -7.456 -13.886 2.568 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -9.018 -13.925 1.774 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -8.018 -14.131 -0.400 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -6.423 -13.747 0.218 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -5.658 -15.716 -0.762 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -5.932 -17.269 0.035 1.00 0.00 H new ATOM 539 N SER A 37 -8.383 -11.685 3.956 1.00 0.00 N ATOM 540 CA SER A 37 -9.096 -11.187 5.126 1.00 0.00 C ATOM 541 C SER A 37 -8.144 -10.998 6.303 1.00 0.00 C ATOM 542 O SER A 37 -6.953 -11.294 6.208 1.00 0.00 O ATOM 543 CB SER A 37 -10.219 -12.151 5.514 1.00 0.00 C ATOM 544 OG SER A 37 -11.100 -12.373 4.426 1.00 0.00 O ATOM 0 H SER A 37 -7.530 -12.202 4.170 1.00 0.00 H new ATOM 0 HA SER A 37 -9.529 -10.219 4.872 1.00 0.00 H new ATOM 0 HB2 SER A 37 -9.792 -13.100 5.839 1.00 0.00 H new ATOM 0 HB3 SER A 37 -10.775 -11.745 6.359 1.00 0.00 H new ATOM 0 HG SER A 37 -11.808 -12.994 4.699 1.00 0.00 H new ATOM 550 N THR A 38 -8.679 -10.503 7.415 1.00 0.00 N ATOM 551 CA THR A 38 -7.879 -10.273 8.611 1.00 0.00 C ATOM 552 C THR A 38 -6.986 -11.471 8.915 1.00 0.00 C ATOM 553 O THR A 38 -5.775 -11.329 9.079 1.00 0.00 O ATOM 554 CB THR A 38 -8.768 -9.986 9.836 1.00 0.00 C ATOM 555 OG1 THR A 38 -9.760 -9.009 9.503 1.00 0.00 O ATOM 556 CG2 THR A 38 -7.933 -9.491 11.007 1.00 0.00 C ATOM 0 H THR A 38 -9.663 -10.254 7.512 1.00 0.00 H new ATOM 0 HA THR A 38 -7.257 -9.401 8.411 1.00 0.00 H new ATOM 0 HB THR A 38 -9.258 -10.915 10.128 1.00 0.00 H new ATOM 0 HG1 THR A 38 -10.322 -8.833 10.286 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.583 -9.295 11.860 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.199 -10.250 11.277 1.00 0.00 H new ATOM 0 HG23 THR A 38 -7.418 -8.573 10.724 1.00 0.00 H new ATOM 564 N ALA A 39 -7.592 -12.651 8.988 1.00 0.00 N ATOM 565 CA ALA A 39 -6.852 -13.875 9.269 1.00 0.00 C ATOM 566 C ALA A 39 -5.462 -13.831 8.642 1.00 0.00 C ATOM 567 O ALA A 39 -4.489 -14.294 9.236 1.00 0.00 O ATOM 568 CB ALA A 39 -7.622 -15.086 8.765 1.00 0.00 C ATOM 0 H ALA A 39 -8.594 -12.785 8.856 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.733 -13.959 10.349 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -7.057 -15.993 8.982 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.591 -15.134 9.263 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -7.771 -15.000 7.689 1.00 0.00 H new ATOM 574 N GLU A 40 -5.378 -13.273 7.439 1.00 0.00 N ATOM 575 CA GLU A 40 -4.106 -13.171 6.732 1.00 0.00 C ATOM 576 C GLU A 40 -3.330 -11.937 7.183 1.00 0.00 C ATOM 577 O GLU A 40 -2.107 -11.975 7.320 1.00 0.00 O ATOM 578 CB GLU A 40 -4.340 -13.115 5.221 1.00 0.00 C ATOM 579 CG GLU A 40 -4.543 -14.480 4.586 1.00 0.00 C ATOM 580 CD GLU A 40 -3.319 -15.367 4.706 1.00 0.00 C ATOM 581 OE1 GLU A 40 -2.204 -14.883 4.421 1.00 0.00 O ATOM 582 OE2 GLU A 40 -3.477 -16.547 5.085 1.00 0.00 O ATOM 0 H GLU A 40 -6.174 -12.885 6.933 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.516 -14.057 6.969 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.215 -12.496 5.020 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -3.488 -12.626 4.748 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.392 -14.974 5.058 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.793 -14.353 3.533 1.00 0.00 H new ATOM 589 N LEU A 41 -4.050 -10.844 7.413 1.00 0.00 N ATOM 590 CA LEU A 41 -3.430 -9.597 7.848 1.00 0.00 C ATOM 591 C LEU A 41 -2.727 -9.779 9.190 1.00 0.00 C ATOM 592 O LEU A 41 -1.576 -9.374 9.360 1.00 0.00 O ATOM 593 CB LEU A 41 -4.482 -8.492 7.956 1.00 0.00 C ATOM 594 CG LEU A 41 -3.961 -7.058 7.858 1.00 0.00 C ATOM 595 CD1 LEU A 41 -3.448 -6.771 6.456 1.00 0.00 C ATOM 596 CD2 LEU A 41 -5.051 -6.068 8.243 1.00 0.00 C ATOM 0 H LEU A 41 -5.063 -10.796 7.306 1.00 0.00 H new ATOM 0 HA LEU A 41 -2.686 -9.310 7.104 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.221 -8.643 7.169 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -5.002 -8.604 8.908 1.00 0.00 H new ATOM 0 HG LEU A 41 -3.131 -6.944 8.556 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -3.081 -5.746 6.406 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.637 -7.459 6.218 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.258 -6.902 5.738 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.663 -5.052 8.168 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.901 -6.183 7.570 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -5.371 -6.259 9.267 1.00 0.00 H new ATOM 608 N THR A 42 -3.425 -10.392 10.140 1.00 0.00 N ATOM 609 CA THR A 42 -2.868 -10.628 11.466 1.00 0.00 C ATOM 610 C THR A 42 -1.457 -11.196 11.376 1.00 0.00 C ATOM 611 O THR A 42 -0.585 -10.847 12.172 1.00 0.00 O ATOM 612 CB THR A 42 -3.748 -11.595 12.281 1.00 0.00 C ATOM 613 OG1 THR A 42 -5.097 -11.117 12.318 1.00 0.00 O ATOM 614 CG2 THR A 42 -3.218 -11.743 13.699 1.00 0.00 C ATOM 0 H THR A 42 -4.378 -10.734 10.016 1.00 0.00 H new ATOM 0 HA THR A 42 -2.837 -9.663 11.972 1.00 0.00 H new ATOM 0 HB THR A 42 -3.722 -12.571 11.796 1.00 0.00 H new ATOM 0 HG1 THR A 42 -5.650 -11.738 12.836 1.00 0.00 H new ATOM 0 HG21 THR A 42 -3.855 -12.430 14.256 1.00 0.00 H new ATOM 0 HG22 THR A 42 -2.201 -12.135 13.668 1.00 0.00 H new ATOM 0 HG23 THR A 42 -3.217 -10.770 14.191 1.00 0.00 H new ATOM 622 N SER A 43 -1.238 -12.074 10.402 1.00 0.00 N ATOM 623 CA SER A 43 0.068 -12.693 10.210 1.00 0.00 C ATOM 624 C SER A 43 0.969 -11.809 9.354 1.00 0.00 C ATOM 625 O SER A 43 2.107 -11.519 9.723 1.00 0.00 O ATOM 626 CB SER A 43 -0.087 -14.068 9.557 1.00 0.00 C ATOM 627 OG SER A 43 1.174 -14.685 9.361 1.00 0.00 O ATOM 0 H SER A 43 -1.948 -12.373 9.734 1.00 0.00 H new ATOM 0 HA SER A 43 0.532 -12.814 11.189 1.00 0.00 H new ATOM 0 HB2 SER A 43 -0.713 -14.703 10.184 1.00 0.00 H new ATOM 0 HB3 SER A 43 -0.597 -13.964 8.599 1.00 0.00 H new ATOM 0 HG SER A 43 1.047 -15.563 8.944 1.00 0.00 H new ATOM 633 N HIS A 44 0.450 -11.382 8.207 1.00 0.00 N ATOM 634 CA HIS A 44 1.206 -10.529 7.296 1.00 0.00 C ATOM 635 C HIS A 44 1.857 -9.373 8.049 1.00 0.00 C ATOM 636 O HIS A 44 3.043 -9.091 7.870 1.00 0.00 O ATOM 637 CB HIS A 44 0.293 -9.987 6.196 1.00 0.00 C ATOM 638 CG HIS A 44 0.933 -8.924 5.356 1.00 0.00 C ATOM 639 ND1 HIS A 44 1.948 -9.183 4.460 1.00 0.00 N ATOM 640 CD2 HIS A 44 0.696 -7.594 5.280 1.00 0.00 C ATOM 641 CE1 HIS A 44 2.309 -8.058 3.869 1.00 0.00 C ATOM 642 NE2 HIS A 44 1.564 -7.078 4.349 1.00 0.00 N ATOM 0 H HIS A 44 -0.490 -11.612 7.886 1.00 0.00 H new ATOM 0 HA HIS A 44 1.992 -11.132 6.841 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -0.015 -10.811 5.552 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.611 -9.583 6.652 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.039 -7.041 5.846 1.00 0.00 H new ATOM 0 HE1 HIS A 44 3.081 -7.957 3.121 1.00 0.00 H new ATOM 0 HE2 HIS A 44 1.624 -6.098 4.073 1.00 0.00 H new ATOM 650 N LEU A 45 1.075 -8.707 8.891 1.00 0.00 N ATOM 651 CA LEU A 45 1.575 -7.580 9.671 1.00 0.00 C ATOM 652 C LEU A 45 2.810 -7.979 10.473 1.00 0.00 C ATOM 653 O LEU A 45 3.864 -7.355 10.359 1.00 0.00 O ATOM 654 CB LEU A 45 0.486 -7.063 10.613 1.00 0.00 C ATOM 655 CG LEU A 45 -0.446 -5.995 10.039 1.00 0.00 C ATOM 656 CD1 LEU A 45 -1.591 -5.714 10.999 1.00 0.00 C ATOM 657 CD2 LEU A 45 0.326 -4.719 9.738 1.00 0.00 C ATOM 0 H LEU A 45 0.092 -8.928 9.051 1.00 0.00 H new ATOM 0 HA LEU A 45 1.855 -6.786 8.979 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.120 -7.910 10.936 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.966 -6.657 11.503 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.866 -6.370 9.106 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.244 -4.952 10.574 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.161 -6.629 11.164 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.191 -5.360 11.949 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.353 -3.970 9.330 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.775 -4.340 10.656 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.110 -4.931 9.011 1.00 0.00 H new ATOM 669 N ASN A 46 2.671 -9.023 11.284 1.00 0.00 N ATOM 670 CA ASN A 46 3.775 -9.506 12.104 1.00 0.00 C ATOM 671 C ASN A 46 5.097 -9.410 11.348 1.00 0.00 C ATOM 672 O ASN A 46 6.125 -9.046 11.919 1.00 0.00 O ATOM 673 CB ASN A 46 3.525 -10.953 12.533 1.00 0.00 C ATOM 674 CG ASN A 46 2.734 -11.044 13.824 1.00 0.00 C ATOM 675 OD1 ASN A 46 3.263 -11.442 14.862 1.00 0.00 O ATOM 676 ND2 ASN A 46 1.460 -10.676 13.765 1.00 0.00 N ATOM 0 H ASN A 46 1.804 -9.550 11.390 1.00 0.00 H new ATOM 0 HA ASN A 46 3.837 -8.876 12.992 1.00 0.00 H new ATOM 0 HB2 ASN A 46 2.987 -11.476 11.742 1.00 0.00 H new ATOM 0 HB3 ASN A 46 4.480 -11.462 12.659 1.00 0.00 H new ATOM 0 HD21 ASN A 46 0.878 -10.717 14.602 1.00 0.00 H new ATOM 0 HD22 ASN A 46 1.063 -10.352 12.883 1.00 0.00 H new ATOM 683 N ILE A 47 5.061 -9.738 10.061 1.00 0.00 N ATOM 684 CA ILE A 47 6.255 -9.687 9.226 1.00 0.00 C ATOM 685 C ILE A 47 6.928 -8.321 9.312 1.00 0.00 C ATOM 686 O ILE A 47 8.145 -8.225 9.469 1.00 0.00 O ATOM 687 CB ILE A 47 5.926 -9.993 7.753 1.00 0.00 C ATOM 688 CG1 ILE A 47 5.228 -11.350 7.635 1.00 0.00 C ATOM 689 CG2 ILE A 47 7.192 -9.968 6.911 1.00 0.00 C ATOM 690 CD1 ILE A 47 4.402 -11.497 6.377 1.00 0.00 C ATOM 0 H ILE A 47 4.218 -10.042 9.574 1.00 0.00 H new ATOM 0 HA ILE A 47 6.936 -10.450 9.603 1.00 0.00 H new ATOM 0 HB ILE A 47 5.250 -9.224 7.380 1.00 0.00 H new ATOM 0 HG12 ILE A 47 5.979 -12.139 7.661 1.00 0.00 H new ATOM 0 HG13 ILE A 47 4.584 -11.495 8.502 1.00 0.00 H new ATOM 0 HG21 ILE A 47 6.943 -10.186 5.873 1.00 0.00 H new ATOM 0 HG22 ILE A 47 7.652 -8.982 6.974 1.00 0.00 H new ATOM 0 HG23 ILE A 47 7.890 -10.718 7.282 1.00 0.00 H new ATOM 0 HD11 ILE A 47 3.937 -12.483 6.360 1.00 0.00 H new ATOM 0 HD12 ILE A 47 3.628 -10.730 6.358 1.00 0.00 H new ATOM 0 HD13 ILE A 47 5.045 -11.385 5.504 1.00 0.00 H new ATOM 702 N HIS A 48 6.126 -7.266 9.209 1.00 0.00 N ATOM 703 CA HIS A 48 6.644 -5.903 9.277 1.00 0.00 C ATOM 704 C HIS A 48 7.482 -5.703 10.536 1.00 0.00 C ATOM 705 O HIS A 48 8.594 -5.181 10.476 1.00 0.00 O ATOM 706 CB HIS A 48 5.493 -4.897 9.251 1.00 0.00 C ATOM 707 CG HIS A 48 4.863 -4.742 7.901 1.00 0.00 C ATOM 708 ND1 HIS A 48 5.537 -4.989 6.723 1.00 0.00 N ATOM 709 CD2 HIS A 48 3.613 -4.366 7.545 1.00 0.00 C ATOM 710 CE1 HIS A 48 4.729 -4.769 5.701 1.00 0.00 C ATOM 711 NE2 HIS A 48 3.555 -4.390 6.173 1.00 0.00 N ATOM 0 H HIS A 48 5.116 -7.328 9.078 1.00 0.00 H new ATOM 0 HA HIS A 48 7.281 -5.738 8.408 1.00 0.00 H new ATOM 0 HB2 HIS A 48 4.731 -5.211 9.965 1.00 0.00 H new ATOM 0 HB3 HIS A 48 5.862 -3.927 9.584 1.00 0.00 H new ATOM 0 HD1 HIS A 48 6.508 -5.294 6.652 1.00 0.00 H new ATOM 0 HD2 HIS A 48 2.810 -4.097 8.215 1.00 0.00 H new ATOM 0 HE1 HIS A 48 4.985 -4.880 4.658 1.00 0.00 H new