USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=10 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 27 GLN : amide:sc= -3.95! C(o=-3.1!,f=-7.7!) USER MOD Set 1.2: A 34 LYS NZ :NH3+ -145:sc= 0.889 (180deg=-0.0469) USER MOD Set 2.1: A 28 CYS SG : rot -160:sc= -1.62 USER MOD Set 2.2: A 31 CYS SG : rot -172:sc= -0.224 USER MOD Set 2.3: A 33 SER OG : rot 98:sc= 1.15 USER MOD Set 2.4: A 44 HIS : no HD1:sc= 0.263 K(o=-2.1,f=-5.4!) USER MOD Set 2.5: A 48 HIS : no HD1:sc= -1.69 X(o=-2.1,f=-2.4) USER MOD Single : A 26 TYR OH : rot 30:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -163:sc= -0.0373 (180deg=-0.392) USER MOD Single : A 30 HIS : no HD1:sc= -0.66 K(o=-0.66,f=-1.4) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) 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 68:sc= 0.0637 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -2.29! K(o=-2.3!,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 361 N TYR A 26 -8.514 -7.345 1.921 1.00 0.00 N ATOM 362 CA TYR A 26 -7.925 -6.428 2.891 1.00 0.00 C ATOM 363 C TYR A 26 -6.732 -5.691 2.289 1.00 0.00 C ATOM 364 O TYR A 26 -5.709 -6.298 1.976 1.00 0.00 O ATOM 365 CB TYR A 26 -7.490 -7.189 4.144 1.00 0.00 C ATOM 366 CG TYR A 26 -8.637 -7.559 5.057 1.00 0.00 C ATOM 367 CD1 TYR A 26 -9.811 -8.099 4.547 1.00 0.00 C ATOM 368 CD2 TYR A 26 -8.548 -7.367 6.430 1.00 0.00 C ATOM 369 CE1 TYR A 26 -10.862 -8.438 5.377 1.00 0.00 C ATOM 370 CE2 TYR A 26 -9.593 -7.703 7.268 1.00 0.00 C ATOM 371 CZ TYR A 26 -10.748 -8.238 6.737 1.00 0.00 C ATOM 372 OH TYR A 26 -11.792 -8.574 7.568 1.00 0.00 O ATOM 0 HA TYR A 26 -8.682 -5.693 3.165 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -6.968 -8.098 3.844 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -6.777 -6.580 4.699 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.904 -8.257 3.483 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -7.646 -6.948 6.850 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -11.767 -8.857 4.964 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -9.506 -7.548 8.333 1.00 0.00 H new ATOM 0 HH TYR A 26 -12.290 -9.324 7.181 1.00 0.00 H new ATOM 382 N GLN A 27 -6.874 -4.379 2.132 1.00 0.00 N ATOM 383 CA GLN A 27 -5.808 -3.559 1.568 1.00 0.00 C ATOM 384 C GLN A 27 -4.810 -3.148 2.645 1.00 0.00 C ATOM 385 O GLN A 27 -5.047 -2.204 3.400 1.00 0.00 O ATOM 386 CB GLN A 27 -6.394 -2.315 0.898 1.00 0.00 C ATOM 387 CG GLN A 27 -5.341 -1.326 0.424 1.00 0.00 C ATOM 388 CD GLN A 27 -4.880 -1.601 -0.994 1.00 0.00 C ATOM 389 OE1 GLN A 27 -5.667 -1.533 -1.939 1.00 0.00 O ATOM 390 NE2 GLN A 27 -3.599 -1.913 -1.150 1.00 0.00 N ATOM 0 H GLN A 27 -7.715 -3.862 2.387 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.283 -4.153 0.820 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.001 -2.623 0.046 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.061 -1.814 1.600 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.745 -0.315 0.481 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.483 -1.365 1.095 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.983 -1.958 -0.339 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.231 -2.108 -2.081 1.00 0.00 H new ATOM 399 N CYS A 28 -3.692 -3.863 2.712 1.00 0.00 N ATOM 400 CA CYS A 28 -2.657 -3.574 3.697 1.00 0.00 C ATOM 401 C CYS A 28 -2.249 -2.105 3.643 1.00 0.00 C ATOM 402 O CYS A 28 -1.768 -1.620 2.619 1.00 0.00 O ATOM 403 CB CYS A 28 -1.434 -4.463 3.459 1.00 0.00 C ATOM 404 SG CYS A 28 -0.301 -4.566 4.882 1.00 0.00 S ATOM 0 H CYS A 28 -3.480 -4.647 2.095 1.00 0.00 H new ATOM 0 HA CYS A 28 -3.064 -3.784 4.686 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.772 -5.467 3.204 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.885 -4.084 2.597 1.00 0.00 H new ATOM 0 HG CYS A 28 0.868 -4.965 4.478 1.00 0.00 H new ATOM 409 N LYS A 29 -2.444 -1.401 4.753 1.00 0.00 N ATOM 410 CA LYS A 29 -2.096 0.012 4.835 1.00 0.00 C ATOM 411 C LYS A 29 -0.611 0.190 5.136 1.00 0.00 C ATOM 412 O LYS A 29 -0.172 1.271 5.530 1.00 0.00 O ATOM 413 CB LYS A 29 -2.932 0.703 5.915 1.00 0.00 C ATOM 414 CG LYS A 29 -2.811 0.057 7.284 1.00 0.00 C ATOM 415 CD LYS A 29 -1.795 0.779 8.153 1.00 0.00 C ATOM 416 CE LYS A 29 -2.448 1.874 8.982 1.00 0.00 C ATOM 417 NZ LYS A 29 -2.530 3.160 8.236 1.00 0.00 N ATOM 0 H LYS A 29 -2.842 -1.787 5.609 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.311 0.470 3.869 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -2.626 1.747 5.987 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -3.979 0.698 5.611 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -3.783 0.063 7.777 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -2.518 -0.987 7.170 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -1.306 0.063 8.814 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -1.018 1.213 7.523 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.450 1.559 9.275 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -1.880 2.022 9.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -2.705 3.938 8.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -1.634 3.329 7.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -3.308 3.113 7.547 1.00 0.00 H new ATOM 431 N HIS A 30 0.159 -0.877 4.945 1.00 0.00 N ATOM 432 CA HIS A 30 1.596 -0.837 5.195 1.00 0.00 C ATOM 433 C HIS A 30 2.376 -0.881 3.884 1.00 0.00 C ATOM 434 O HIS A 30 3.313 -0.109 3.681 1.00 0.00 O ATOM 435 CB HIS A 30 2.012 -2.005 6.089 1.00 0.00 C ATOM 436 CG HIS A 30 1.929 -1.698 7.553 1.00 0.00 C ATOM 437 ND1 HIS A 30 0.775 -1.256 8.165 1.00 0.00 N ATOM 438 CD2 HIS A 30 2.865 -1.772 8.527 1.00 0.00 C ATOM 439 CE1 HIS A 30 1.005 -1.071 9.452 1.00 0.00 C ATOM 440 NE2 HIS A 30 2.267 -1.377 9.698 1.00 0.00 N ATOM 0 H HIS A 30 -0.188 -1.779 4.618 1.00 0.00 H new ATOM 0 HA HIS A 30 1.826 0.099 5.703 1.00 0.00 H new ATOM 0 HB2 HIS A 30 1.377 -2.864 5.870 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.034 -2.293 5.844 1.00 0.00 H new ATOM 0 HD2 HIS A 30 3.892 -2.084 8.406 1.00 0.00 H new ATOM 0 HE1 HIS A 30 0.285 -0.728 10.180 1.00 0.00 H new ATOM 0 HE2 HIS A 30 2.722 -1.328 10.609 1.00 0.00 H new ATOM 448 N CYS A 31 1.983 -1.790 2.998 1.00 0.00 N ATOM 449 CA CYS A 31 2.645 -1.936 1.707 1.00 0.00 C ATOM 450 C CYS A 31 1.640 -1.824 0.564 1.00 0.00 C ATOM 451 O CYS A 31 1.981 -2.041 -0.599 1.00 0.00 O ATOM 452 CB CYS A 31 3.371 -3.281 1.633 1.00 0.00 C ATOM 453 SG CYS A 31 2.284 -4.726 1.850 1.00 0.00 S ATOM 0 H CYS A 31 1.209 -2.437 3.150 1.00 0.00 H new ATOM 0 HA CYS A 31 3.373 -1.131 1.607 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.872 -3.359 0.668 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.147 -3.305 2.398 1.00 0.00 H new ATOM 0 HG CYS A 31 3.007 -5.803 1.940 1.00 0.00 H new ATOM 458 N ASP A 32 0.402 -1.485 0.904 1.00 0.00 N ATOM 459 CA ASP A 32 -0.653 -1.342 -0.093 1.00 0.00 C ATOM 460 C ASP A 32 -0.948 -2.679 -0.766 1.00 0.00 C ATOM 461 O ASP A 32 -1.403 -2.722 -1.909 1.00 0.00 O ATOM 462 CB ASP A 32 -0.255 -0.304 -1.143 1.00 0.00 C ATOM 463 CG ASP A 32 -0.716 1.093 -0.780 1.00 0.00 C ATOM 464 OD1 ASP A 32 -0.893 1.365 0.426 1.00 0.00 O ATOM 465 OD2 ASP A 32 -0.902 1.916 -1.702 1.00 0.00 O ATOM 0 H ASP A 32 0.104 -1.304 1.862 1.00 0.00 H new ATOM 0 HA ASP A 32 -1.556 -1.004 0.415 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.829 -0.307 -1.260 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -0.680 -0.585 -2.107 1.00 0.00 H new ATOM 470 N SER A 33 -0.683 -3.767 -0.051 1.00 0.00 N ATOM 471 CA SER A 33 -0.915 -5.106 -0.582 1.00 0.00 C ATOM 472 C SER A 33 -2.383 -5.497 -0.445 1.00 0.00 C ATOM 473 O SER A 33 -3.218 -4.690 -0.035 1.00 0.00 O ATOM 474 CB SER A 33 -0.034 -6.125 0.144 1.00 0.00 C ATOM 475 OG SER A 33 1.270 -6.158 -0.410 1.00 0.00 O ATOM 0 H SER A 33 -0.308 -3.748 0.897 1.00 0.00 H new ATOM 0 HA SER A 33 -0.655 -5.101 -1.641 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.024 -5.872 1.203 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.486 -7.115 0.077 1.00 0.00 H new ATOM 0 HG SER A 33 1.871 -5.608 0.135 1.00 0.00 H new ATOM 481 N LYS A 34 -2.692 -6.742 -0.793 1.00 0.00 N ATOM 482 CA LYS A 34 -4.058 -7.244 -0.709 1.00 0.00 C ATOM 483 C LYS A 34 -4.090 -8.636 -0.087 1.00 0.00 C ATOM 484 O LYS A 34 -3.351 -9.530 -0.503 1.00 0.00 O ATOM 485 CB LYS A 34 -4.696 -7.280 -2.100 1.00 0.00 C ATOM 486 CG LYS A 34 -4.809 -5.914 -2.754 1.00 0.00 C ATOM 487 CD LYS A 34 -5.899 -5.891 -3.813 1.00 0.00 C ATOM 488 CE LYS A 34 -6.028 -4.516 -4.450 1.00 0.00 C ATOM 489 NZ LYS A 34 -6.609 -3.520 -3.507 1.00 0.00 N ATOM 0 H LYS A 34 -2.014 -7.422 -1.136 1.00 0.00 H new ATOM 0 HA LYS A 34 -4.628 -6.568 -0.071 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -4.107 -7.934 -2.743 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -5.690 -7.720 -2.023 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -5.023 -5.162 -1.994 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -3.854 -5.646 -3.207 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.676 -6.630 -4.582 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -6.850 -6.176 -3.364 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -5.047 -4.175 -4.779 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -6.656 -4.585 -5.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -7.209 -2.853 -4.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -7.183 -4.012 -2.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.842 -2.999 -3.036 1.00 0.00 H new ATOM 503 N LEU A 35 -4.949 -8.814 0.910 1.00 0.00 N ATOM 504 CA LEU A 35 -5.078 -10.099 1.589 1.00 0.00 C ATOM 505 C LEU A 35 -6.518 -10.597 1.542 1.00 0.00 C ATOM 506 O LEU A 35 -7.447 -9.820 1.320 1.00 0.00 O ATOM 507 CB LEU A 35 -4.614 -9.979 3.042 1.00 0.00 C ATOM 508 CG LEU A 35 -3.103 -10.031 3.271 1.00 0.00 C ATOM 509 CD1 LEU A 35 -2.394 -9.021 2.383 1.00 0.00 C ATOM 510 CD2 LEU A 35 -2.777 -9.778 4.735 1.00 0.00 C ATOM 0 H LEU A 35 -5.567 -8.085 1.267 1.00 0.00 H new ATOM 0 HA LEU A 35 -4.447 -10.821 1.071 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -4.990 -9.039 3.446 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -5.076 -10.781 3.617 1.00 0.00 H new ATOM 0 HG LEU A 35 -2.749 -11.028 3.007 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.320 -9.072 2.560 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -2.601 -9.248 1.337 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -2.752 -8.018 2.615 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -1.697 -9.819 4.880 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -3.145 -8.794 5.025 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -3.255 -10.540 5.351 1.00 0.00 H new ATOM 522 N GLN A 36 -6.697 -11.897 1.755 1.00 0.00 N ATOM 523 CA GLN A 36 -8.025 -12.498 1.739 1.00 0.00 C ATOM 524 C GLN A 36 -8.907 -11.900 2.830 1.00 0.00 C ATOM 525 O GLN A 36 -9.976 -11.359 2.550 1.00 0.00 O ATOM 526 CB GLN A 36 -7.924 -14.014 1.922 1.00 0.00 C ATOM 527 CG GLN A 36 -9.051 -14.784 1.252 1.00 0.00 C ATOM 528 CD GLN A 36 -9.048 -16.256 1.615 1.00 0.00 C ATOM 529 OE1 GLN A 36 -8.354 -17.059 0.992 1.00 0.00 O ATOM 530 NE2 GLN A 36 -9.827 -16.617 2.628 1.00 0.00 N ATOM 0 H GLN A 36 -5.939 -12.554 1.941 1.00 0.00 H new ATOM 0 HA GLN A 36 -8.481 -12.285 0.772 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -6.971 -14.358 1.520 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -7.921 -14.244 2.988 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.007 -14.345 1.539 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -8.964 -14.680 0.170 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -10.386 -15.917 3.116 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -9.867 -17.594 2.918 1.00 0.00 H new ATOM 539 N SER A 37 -8.451 -12.002 4.074 1.00 0.00 N ATOM 540 CA SER A 37 -9.201 -11.475 5.209 1.00 0.00 C ATOM 541 C SER A 37 -8.257 -11.003 6.311 1.00 0.00 C ATOM 542 O SER A 37 -7.036 -11.059 6.166 1.00 0.00 O ATOM 543 CB SER A 37 -10.152 -12.540 5.758 1.00 0.00 C ATOM 544 OG SER A 37 -11.250 -12.742 4.884 1.00 0.00 O ATOM 0 H SER A 37 -7.566 -12.445 4.322 1.00 0.00 H new ATOM 0 HA SER A 37 -9.784 -10.621 4.863 1.00 0.00 H new ATOM 0 HB2 SER A 37 -9.614 -13.478 5.894 1.00 0.00 H new ATOM 0 HB3 SER A 37 -10.515 -12.236 6.740 1.00 0.00 H new ATOM 0 HG SER A 37 -11.842 -13.428 5.256 1.00 0.00 H new ATOM 550 N THR A 38 -8.834 -10.537 7.415 1.00 0.00 N ATOM 551 CA THR A 38 -8.047 -10.053 8.542 1.00 0.00 C ATOM 552 C THR A 38 -7.111 -11.138 9.065 1.00 0.00 C ATOM 553 O THR A 38 -5.994 -10.852 9.494 1.00 0.00 O ATOM 554 CB THR A 38 -8.950 -9.572 9.693 1.00 0.00 C ATOM 555 OG1 THR A 38 -8.327 -8.483 10.382 1.00 0.00 O ATOM 556 CG2 THR A 38 -9.230 -10.704 10.671 1.00 0.00 C ATOM 0 H THR A 38 -9.843 -10.485 7.552 1.00 0.00 H new ATOM 0 HA THR A 38 -7.457 -9.212 8.177 1.00 0.00 H new ATOM 0 HB THR A 38 -9.896 -9.238 9.268 1.00 0.00 H new ATOM 0 HG1 THR A 38 -8.908 -8.182 11.111 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.870 -10.340 11.475 1.00 0.00 H new ATOM 0 HG22 THR A 38 -9.731 -11.520 10.150 1.00 0.00 H new ATOM 0 HG23 THR A 38 -8.290 -11.064 11.090 1.00 0.00 H new ATOM 564 N ALA A 39 -7.575 -12.382 9.025 1.00 0.00 N ATOM 565 CA ALA A 39 -6.778 -13.510 9.492 1.00 0.00 C ATOM 566 C ALA A 39 -5.394 -13.506 8.852 1.00 0.00 C ATOM 567 O ALA A 39 -4.399 -13.823 9.503 1.00 0.00 O ATOM 568 CB ALA A 39 -7.494 -14.820 9.198 1.00 0.00 C ATOM 0 H ALA A 39 -8.499 -12.635 8.674 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.651 -13.412 10.570 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -6.887 -15.654 9.552 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.458 -14.830 9.707 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -7.651 -14.916 8.124 1.00 0.00 H new ATOM 574 N GLU A 40 -5.339 -13.146 7.574 1.00 0.00 N ATOM 575 CA GLU A 40 -4.075 -13.103 6.847 1.00 0.00 C ATOM 576 C GLU A 40 -3.284 -11.848 7.204 1.00 0.00 C ATOM 577 O GLU A 40 -2.053 -11.864 7.234 1.00 0.00 O ATOM 578 CB GLU A 40 -4.328 -13.148 5.338 1.00 0.00 C ATOM 579 CG GLU A 40 -4.445 -14.557 4.782 1.00 0.00 C ATOM 580 CD GLU A 40 -5.011 -14.584 3.376 1.00 0.00 C ATOM 581 OE1 GLU A 40 -4.722 -13.646 2.603 1.00 0.00 O ATOM 582 OE2 GLU A 40 -5.742 -15.541 3.048 1.00 0.00 O ATOM 0 H GLU A 40 -6.154 -12.880 7.021 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.489 -13.975 7.136 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.244 -12.601 5.115 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -3.516 -12.631 4.826 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -3.461 -15.027 4.783 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.082 -15.151 5.438 1.00 0.00 H new ATOM 589 N LEU A 41 -3.999 -10.762 7.475 1.00 0.00 N ATOM 590 CA LEU A 41 -3.365 -9.497 7.830 1.00 0.00 C ATOM 591 C LEU A 41 -2.629 -9.612 9.161 1.00 0.00 C ATOM 592 O LEU A 41 -1.514 -9.113 9.312 1.00 0.00 O ATOM 593 CB LEU A 41 -4.411 -8.384 7.907 1.00 0.00 C ATOM 594 CG LEU A 41 -3.876 -6.954 7.833 1.00 0.00 C ATOM 595 CD1 LEU A 41 -3.169 -6.716 6.508 1.00 0.00 C ATOM 596 CD2 LEU A 41 -5.004 -5.951 8.025 1.00 0.00 C ATOM 0 H LEU A 41 -5.018 -10.732 7.456 1.00 0.00 H new ATOM 0 HA LEU A 41 -2.639 -9.252 7.055 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.124 -8.526 7.095 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.964 -8.496 8.840 1.00 0.00 H new ATOM 0 HG LEU A 41 -3.153 -6.816 8.637 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.795 -5.693 6.474 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.335 -7.411 6.411 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.870 -6.874 5.688 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.604 -4.939 7.969 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.751 -6.090 7.244 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -5.466 -6.105 9.000 1.00 0.00 H new ATOM 608 N THR A 42 -3.260 -10.275 10.125 1.00 0.00 N ATOM 609 CA THR A 42 -2.666 -10.457 11.444 1.00 0.00 C ATOM 610 C THR A 42 -1.252 -11.018 11.337 1.00 0.00 C ATOM 611 O THR A 42 -0.373 -10.664 12.122 1.00 0.00 O ATOM 612 CB THR A 42 -3.515 -11.399 12.318 1.00 0.00 C ATOM 613 OG1 THR A 42 -4.823 -10.847 12.506 1.00 0.00 O ATOM 614 CG2 THR A 42 -2.855 -11.624 13.670 1.00 0.00 C ATOM 0 H THR A 42 -4.183 -10.695 10.017 1.00 0.00 H new ATOM 0 HA THR A 42 -2.630 -9.474 11.913 1.00 0.00 H new ATOM 0 HB THR A 42 -3.596 -12.358 11.807 1.00 0.00 H new ATOM 0 HG1 THR A 42 -5.307 -10.856 11.654 1.00 0.00 H new ATOM 0 HG21 THR A 42 -3.473 -12.292 14.270 1.00 0.00 H new ATOM 0 HG22 THR A 42 -1.872 -12.071 13.525 1.00 0.00 H new ATOM 0 HG23 THR A 42 -2.747 -10.670 14.185 1.00 0.00 H new ATOM 622 N SER A 43 -1.040 -11.894 10.359 1.00 0.00 N ATOM 623 CA SER A 43 0.267 -12.506 10.152 1.00 0.00 C ATOM 624 C SER A 43 1.114 -11.668 9.199 1.00 0.00 C ATOM 625 O SER A 43 2.288 -11.407 9.459 1.00 0.00 O ATOM 626 CB SER A 43 0.107 -13.923 9.599 1.00 0.00 C ATOM 627 OG SER A 43 -0.097 -14.858 10.644 1.00 0.00 O ATOM 0 H SER A 43 -1.756 -12.195 9.698 1.00 0.00 H new ATOM 0 HA SER A 43 0.776 -12.555 11.115 1.00 0.00 H new ATOM 0 HB2 SER A 43 -0.736 -13.954 8.909 1.00 0.00 H new ATOM 0 HB3 SER A 43 0.995 -14.197 9.030 1.00 0.00 H new ATOM 0 HG SER A 43 -0.198 -15.756 10.264 1.00 0.00 H new ATOM 633 N HIS A 44 0.508 -11.249 8.092 1.00 0.00 N ATOM 634 CA HIS A 44 1.205 -10.440 7.098 1.00 0.00 C ATOM 635 C HIS A 44 1.890 -9.244 7.755 1.00 0.00 C ATOM 636 O HIS A 44 3.088 -9.025 7.572 1.00 0.00 O ATOM 637 CB HIS A 44 0.228 -9.957 6.026 1.00 0.00 C ATOM 638 CG HIS A 44 0.868 -9.109 4.971 1.00 0.00 C ATOM 639 ND1 HIS A 44 1.550 -9.635 3.893 1.00 0.00 N ATOM 640 CD2 HIS A 44 0.927 -7.764 4.831 1.00 0.00 C ATOM 641 CE1 HIS A 44 2.001 -8.650 3.137 1.00 0.00 C ATOM 642 NE2 HIS A 44 1.636 -7.504 3.684 1.00 0.00 N ATOM 0 H HIS A 44 -0.464 -11.456 7.861 1.00 0.00 H new ATOM 0 HA HIS A 44 1.968 -11.062 6.629 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -0.236 -10.822 5.553 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.570 -9.388 6.503 1.00 0.00 H new ATOM 0 HD2 HIS A 44 0.496 -7.031 5.498 1.00 0.00 H new ATOM 0 HE1 HIS A 44 2.571 -8.762 2.227 1.00 0.00 H new ATOM 0 HE2 HIS A 44 1.847 -6.577 3.314 1.00 0.00 H new ATOM 650 N LEU A 45 1.121 -8.475 8.518 1.00 0.00 N ATOM 651 CA LEU A 45 1.653 -7.301 9.201 1.00 0.00 C ATOM 652 C LEU A 45 2.952 -7.635 9.928 1.00 0.00 C ATOM 653 O LEU A 45 3.944 -6.918 9.808 1.00 0.00 O ATOM 654 CB LEU A 45 0.626 -6.755 10.194 1.00 0.00 C ATOM 655 CG LEU A 45 -0.378 -5.746 9.635 1.00 0.00 C ATOM 656 CD1 LEU A 45 -1.465 -5.452 10.657 1.00 0.00 C ATOM 657 CD2 LEU A 45 0.329 -4.463 9.221 1.00 0.00 C ATOM 0 H LEU A 45 0.128 -8.643 8.679 1.00 0.00 H new ATOM 0 HA LEU A 45 1.864 -6.540 8.450 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.072 -7.595 10.612 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.162 -6.285 11.019 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.847 -6.180 8.752 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.170 -4.732 10.241 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.991 -6.374 10.904 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.014 -5.039 11.559 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.401 -3.757 8.826 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.825 -4.025 10.087 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.070 -4.687 8.453 1.00 0.00 H new ATOM 669 N ASN A 46 2.938 -8.731 10.679 1.00 0.00 N ATOM 670 CA ASN A 46 4.115 -9.162 11.424 1.00 0.00 C ATOM 671 C ASN A 46 5.369 -9.072 10.560 1.00 0.00 C ATOM 672 O ASN A 46 6.405 -8.574 11.001 1.00 0.00 O ATOM 673 CB ASN A 46 3.930 -10.596 11.926 1.00 0.00 C ATOM 674 CG ASN A 46 2.751 -10.730 12.871 1.00 0.00 C ATOM 675 OD1 ASN A 46 2.458 -9.821 13.648 1.00 0.00 O ATOM 676 ND2 ASN A 46 2.069 -11.868 12.808 1.00 0.00 N ATOM 0 H ASN A 46 2.125 -9.337 10.788 1.00 0.00 H new ATOM 0 HA ASN A 46 4.236 -8.497 12.279 1.00 0.00 H new ATOM 0 HB2 ASN A 46 3.787 -11.261 11.074 1.00 0.00 H new ATOM 0 HB3 ASN A 46 4.838 -10.920 12.434 1.00 0.00 H new ATOM 0 HD21 ASN A 46 1.266 -12.016 13.419 1.00 0.00 H new ATOM 0 HD22 ASN A 46 2.348 -12.594 12.148 1.00 0.00 H new ATOM 683 N ILE A 47 5.267 -9.557 9.327 1.00 0.00 N ATOM 684 CA ILE A 47 6.392 -9.530 8.400 1.00 0.00 C ATOM 685 C ILE A 47 7.064 -8.161 8.392 1.00 0.00 C ATOM 686 O ILE A 47 8.282 -8.056 8.238 1.00 0.00 O ATOM 687 CB ILE A 47 5.949 -9.880 6.967 1.00 0.00 C ATOM 688 CG1 ILE A 47 5.327 -11.277 6.930 1.00 0.00 C ATOM 689 CG2 ILE A 47 7.131 -9.794 6.012 1.00 0.00 C ATOM 690 CD1 ILE A 47 4.597 -11.579 5.640 1.00 0.00 C ATOM 0 H ILE A 47 4.417 -9.973 8.947 1.00 0.00 H new ATOM 0 HA ILE A 47 7.104 -10.280 8.745 1.00 0.00 H new ATOM 0 HB ILE A 47 5.196 -9.159 6.648 1.00 0.00 H new ATOM 0 HG12 ILE A 47 6.112 -12.019 7.076 1.00 0.00 H new ATOM 0 HG13 ILE A 47 4.632 -11.379 7.764 1.00 0.00 H new ATOM 0 HG21 ILE A 47 6.803 -10.044 5.003 1.00 0.00 H new ATOM 0 HG22 ILE A 47 7.534 -8.781 6.022 1.00 0.00 H new ATOM 0 HG23 ILE A 47 7.904 -10.495 6.326 1.00 0.00 H new ATOM 0 HD11 ILE A 47 4.182 -12.586 5.684 1.00 0.00 H new ATOM 0 HD12 ILE A 47 3.790 -10.859 5.501 1.00 0.00 H new ATOM 0 HD13 ILE A 47 5.292 -11.510 4.804 1.00 0.00 H new ATOM 702 N HIS A 48 6.264 -7.113 8.562 1.00 0.00 N ATOM 703 CA HIS A 48 6.782 -5.750 8.577 1.00 0.00 C ATOM 704 C HIS A 48 7.562 -5.479 9.860 1.00 0.00 C ATOM 705 O HIS A 48 8.682 -4.973 9.821 1.00 0.00 O ATOM 706 CB HIS A 48 5.637 -4.745 8.440 1.00 0.00 C ATOM 707 CG HIS A 48 4.998 -4.747 7.085 1.00 0.00 C ATOM 708 ND1 HIS A 48 5.708 -4.934 5.918 1.00 0.00 N ATOM 709 CD2 HIS A 48 3.706 -4.583 6.716 1.00 0.00 C ATOM 710 CE1 HIS A 48 4.881 -4.885 4.890 1.00 0.00 C ATOM 711 NE2 HIS A 48 3.660 -4.673 5.347 1.00 0.00 N ATOM 0 H HIS A 48 5.255 -7.182 8.691 1.00 0.00 H new ATOM 0 HA HIS A 48 7.459 -5.636 7.730 1.00 0.00 H new ATOM 0 HB2 HIS A 48 4.878 -4.966 9.191 1.00 0.00 H new ATOM 0 HB3 HIS A 48 6.015 -3.745 8.653 1.00 0.00 H new ATOM 0 HD2 HIS A 48 2.868 -4.413 7.376 1.00 0.00 H new ATOM 0 HE1 HIS A 48 5.156 -4.999 3.852 1.00 0.00 H new ATOM 0 HE2 HIS A 48 2.819 -4.590 4.775 1.00 0.00 H new