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 26 TYR OH : rot 137:sc= 0.331 USER MOD Set 1.2: A 37 SER OG : rot 15:sc= 0.39 USER MOD Set 1.3: A 38 THR OG1 : rot -6:sc= 1.64 USER MOD Set 2.1: A 28 CYS SG : rot -160:sc= -1.08 USER MOD Set 2.2: A 30 HIS : no HD1:sc= -0.0262 X(o=-3.4,f=-3.7) USER MOD Set 2.3: A 31 CYS SG : rot 180:sc= -0.386 USER MOD Set 2.4: A 44 HIS : no HD1:sc= 1.09 K(o=-3.4,f=-11!) USER MOD Set 2.5: A 48 HIS : no HD1:sc= -3.03! C(o=-3.4!,f=-4.2!) USER MOD Single : A 27 GLN : amide:sc= -6.14! C(o=-6.1!,f=-2.6!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0.116 USER MOD Single : A 34 LYS NZ :NH3+ -127:sc= 0 (180deg=-0.108) USER MOD Single : A 36 GLN : amide:sc= -0.224 X(o=-0.22,f=-0.22) 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= -0.632 K(o=-0.63,f=-2.1) USER MOD ----------------------------------------------------------------- ATOM 361 N TYR A 26 -8.342 -7.144 2.078 1.00 0.00 N ATOM 362 CA TYR A 26 -7.780 -6.065 2.882 1.00 0.00 C ATOM 363 C TYR A 26 -6.629 -5.382 2.150 1.00 0.00 C ATOM 364 O TYR A 26 -5.661 -6.029 1.754 1.00 0.00 O ATOM 365 CB TYR A 26 -7.294 -6.604 4.229 1.00 0.00 C ATOM 366 CG TYR A 26 -8.415 -6.929 5.191 1.00 0.00 C ATOM 367 CD1 TYR A 26 -9.526 -7.652 4.776 1.00 0.00 C ATOM 368 CD2 TYR A 26 -8.363 -6.511 6.515 1.00 0.00 C ATOM 369 CE1 TYR A 26 -10.552 -7.950 5.651 1.00 0.00 C ATOM 370 CE2 TYR A 26 -9.383 -6.806 7.398 1.00 0.00 C ATOM 371 CZ TYR A 26 -10.476 -7.526 6.961 1.00 0.00 C ATOM 372 OH TYR A 26 -11.496 -7.820 7.837 1.00 0.00 O ATOM 0 HA TYR A 26 -8.565 -5.328 3.054 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -6.701 -7.502 4.059 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -6.634 -5.868 4.689 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.589 -7.987 3.751 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -7.510 -5.945 6.860 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -11.409 -8.512 5.311 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -9.326 -6.475 8.424 1.00 0.00 H new ATOM 0 HH TYR A 26 -11.118 -8.102 8.696 1.00 0.00 H new ATOM 382 N GLN A 27 -6.744 -4.069 1.975 1.00 0.00 N ATOM 383 CA GLN A 27 -5.714 -3.297 1.291 1.00 0.00 C ATOM 384 C GLN A 27 -4.607 -2.889 2.258 1.00 0.00 C ATOM 385 O GLN A 27 -4.720 -1.883 2.958 1.00 0.00 O ATOM 386 CB GLN A 27 -6.325 -2.054 0.643 1.00 0.00 C ATOM 387 CG GLN A 27 -5.540 -1.545 -0.556 1.00 0.00 C ATOM 388 CD GLN A 27 -4.042 -1.573 -0.327 1.00 0.00 C ATOM 389 OE1 GLN A 27 -3.479 -0.667 0.288 1.00 0.00 O ATOM 390 NE2 GLN A 27 -3.386 -2.617 -0.822 1.00 0.00 N ATOM 0 H GLN A 27 -7.540 -3.518 2.297 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.279 -3.926 0.515 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.344 -2.281 0.330 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.390 -1.261 1.388 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.782 -2.152 -1.428 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.850 -0.525 -0.782 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.892 -3.346 -1.325 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.376 -2.690 -0.699 1.00 0.00 H new ATOM 399 N CYS A 28 -3.538 -3.677 2.291 1.00 0.00 N ATOM 400 CA CYS A 28 -2.410 -3.399 3.173 1.00 0.00 C ATOM 401 C CYS A 28 -1.798 -2.037 2.860 1.00 0.00 C ATOM 402 O CYS A 28 -1.207 -1.837 1.799 1.00 0.00 O ATOM 403 CB CYS A 28 -1.347 -4.491 3.035 1.00 0.00 C ATOM 404 SG CYS A 28 -0.226 -4.622 4.465 1.00 0.00 S ATOM 0 H CYS A 28 -3.429 -4.513 1.717 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.778 -3.386 4.199 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.844 -5.450 2.887 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.756 -4.297 2.140 1.00 0.00 H new ATOM 0 HG CYS A 28 0.860 -5.243 4.110 1.00 0.00 H new ATOM 409 N LYS A 29 -1.945 -1.101 3.793 1.00 0.00 N ATOM 410 CA LYS A 29 -1.406 0.243 3.620 1.00 0.00 C ATOM 411 C LYS A 29 0.089 0.273 3.921 1.00 0.00 C ATOM 412 O LYS A 29 0.678 1.342 4.082 1.00 0.00 O ATOM 413 CB LYS A 29 -2.141 1.230 4.530 1.00 0.00 C ATOM 414 CG LYS A 29 -1.564 1.308 5.933 1.00 0.00 C ATOM 415 CD LYS A 29 -2.038 0.151 6.796 1.00 0.00 C ATOM 416 CE LYS A 29 -3.519 0.269 7.122 1.00 0.00 C ATOM 417 NZ LYS A 29 -3.985 -0.845 7.995 1.00 0.00 N ATOM 0 H LYS A 29 -2.433 -1.249 4.676 1.00 0.00 H new ATOM 0 HA LYS A 29 -1.555 0.536 2.581 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -2.110 2.221 4.078 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -3.190 0.941 4.593 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -0.475 1.302 5.880 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.855 2.251 6.395 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -1.852 -0.790 6.279 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -1.462 0.126 7.721 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.707 1.222 7.617 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -4.096 0.271 6.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -4.999 -0.729 8.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -3.829 -1.753 7.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -3.453 -0.832 8.888 1.00 0.00 H new ATOM 431 N HIS A 30 0.697 -0.907 3.993 1.00 0.00 N ATOM 432 CA HIS A 30 2.125 -1.015 4.273 1.00 0.00 C ATOM 433 C HIS A 30 2.907 -1.312 2.997 1.00 0.00 C ATOM 434 O HIS A 30 3.883 -0.631 2.681 1.00 0.00 O ATOM 435 CB HIS A 30 2.381 -2.109 5.309 1.00 0.00 C ATOM 436 CG HIS A 30 2.319 -1.620 6.724 1.00 0.00 C ATOM 437 ND1 HIS A 30 1.178 -1.089 7.287 1.00 0.00 N ATOM 438 CD2 HIS A 30 3.266 -1.586 7.691 1.00 0.00 C ATOM 439 CE1 HIS A 30 1.426 -0.747 8.539 1.00 0.00 C ATOM 440 NE2 HIS A 30 2.686 -1.039 8.809 1.00 0.00 N ATOM 0 H HIS A 30 0.224 -1.801 3.862 1.00 0.00 H new ATOM 0 HA HIS A 30 2.466 -0.060 4.673 1.00 0.00 H new ATOM 0 HB2 HIS A 30 1.647 -2.904 5.175 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.362 -2.548 5.127 1.00 0.00 H new ATOM 0 HD2 HIS A 30 4.287 -1.926 7.600 1.00 0.00 H new ATOM 0 HE1 HIS A 30 0.719 -0.304 9.225 1.00 0.00 H new ATOM 0 HE2 HIS A 30 3.152 -0.883 9.703 1.00 0.00 H new ATOM 448 N CYS A 31 2.473 -2.335 2.268 1.00 0.00 N ATOM 449 CA CYS A 31 3.133 -2.724 1.027 1.00 0.00 C ATOM 450 C CYS A 31 2.173 -2.622 -0.155 1.00 0.00 C ATOM 451 O CYS A 31 2.513 -2.993 -1.278 1.00 0.00 O ATOM 452 CB CYS A 31 3.672 -4.152 1.138 1.00 0.00 C ATOM 453 SG CYS A 31 2.405 -5.395 1.548 1.00 0.00 S ATOM 0 H CYS A 31 1.667 -2.910 2.515 1.00 0.00 H new ATOM 0 HA CYS A 31 3.965 -2.040 0.857 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.142 -4.426 0.194 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.450 -4.177 1.901 1.00 0.00 H new ATOM 0 HG CYS A 31 2.957 -6.570 1.618 1.00 0.00 H new ATOM 458 N ASP A 32 0.973 -2.116 0.107 1.00 0.00 N ATOM 459 CA ASP A 32 -0.037 -1.963 -0.934 1.00 0.00 C ATOM 460 C ASP A 32 -0.426 -3.318 -1.517 1.00 0.00 C ATOM 461 O ASP A 32 -0.577 -3.462 -2.730 1.00 0.00 O ATOM 462 CB ASP A 32 0.480 -1.045 -2.044 1.00 0.00 C ATOM 463 CG ASP A 32 0.122 0.408 -1.806 1.00 0.00 C ATOM 464 OD1 ASP A 32 -0.021 0.799 -0.629 1.00 0.00 O ATOM 465 OD2 ASP A 32 -0.016 1.156 -2.797 1.00 0.00 O ATOM 0 H ASP A 32 0.676 -1.805 1.032 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.923 -1.514 -0.484 1.00 0.00 H new ATOM 0 HB2 ASP A 32 1.563 -1.142 -2.117 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.066 -1.366 -3.000 1.00 0.00 H new ATOM 470 N SER A 33 -0.585 -4.308 -0.645 1.00 0.00 N ATOM 471 CA SER A 33 -0.951 -5.653 -1.073 1.00 0.00 C ATOM 472 C SER A 33 -2.434 -5.916 -0.830 1.00 0.00 C ATOM 473 O SER A 33 -3.179 -5.018 -0.436 1.00 0.00 O ATOM 474 CB SER A 33 -0.109 -6.694 -0.333 1.00 0.00 C ATOM 475 OG SER A 33 -0.249 -7.975 -0.922 1.00 0.00 O ATOM 0 H SER A 33 -0.466 -4.204 0.363 1.00 0.00 H new ATOM 0 HA SER A 33 -0.756 -5.732 -2.142 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.939 -6.396 -0.348 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.413 -6.736 0.713 1.00 0.00 H new ATOM 0 HG SER A 33 0.300 -8.622 -0.432 1.00 0.00 H new ATOM 481 N LYS A 34 -2.856 -7.153 -1.068 1.00 0.00 N ATOM 482 CA LYS A 34 -4.249 -7.537 -0.874 1.00 0.00 C ATOM 483 C LYS A 34 -4.348 -8.878 -0.153 1.00 0.00 C ATOM 484 O LYS A 34 -3.675 -9.842 -0.518 1.00 0.00 O ATOM 485 CB LYS A 34 -4.970 -7.616 -2.221 1.00 0.00 C ATOM 486 CG LYS A 34 -5.523 -6.283 -2.695 1.00 0.00 C ATOM 487 CD LYS A 34 -6.729 -6.470 -3.600 1.00 0.00 C ATOM 488 CE LYS A 34 -6.316 -6.621 -5.055 1.00 0.00 C ATOM 489 NZ LYS A 34 -5.960 -8.028 -5.388 1.00 0.00 N ATOM 0 H LYS A 34 -2.253 -7.907 -1.396 1.00 0.00 H new ATOM 0 HA LYS A 34 -4.727 -6.776 -0.257 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -4.279 -8.000 -2.971 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -5.788 -8.332 -2.144 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -5.804 -5.677 -1.833 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -4.747 -5.736 -3.230 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -7.288 -7.352 -3.286 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -7.398 -5.616 -3.497 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -7.130 -6.290 -5.700 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -5.464 -5.973 -5.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -5.016 -8.053 -5.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.955 -8.600 -4.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -6.660 -8.415 -6.053 1.00 0.00 H new ATOM 503 N LEU A 35 -5.192 -8.932 0.872 1.00 0.00 N ATOM 504 CA LEU A 35 -5.381 -10.155 1.644 1.00 0.00 C ATOM 505 C LEU A 35 -6.851 -10.562 1.669 1.00 0.00 C ATOM 506 O LEU A 35 -7.737 -9.729 1.481 1.00 0.00 O ATOM 507 CB LEU A 35 -4.868 -9.965 3.072 1.00 0.00 C ATOM 508 CG LEU A 35 -3.357 -10.104 3.267 1.00 0.00 C ATOM 509 CD1 LEU A 35 -2.608 -9.228 2.274 1.00 0.00 C ATOM 510 CD2 LEU A 35 -2.969 -9.748 4.695 1.00 0.00 C ATOM 0 H LEU A 35 -5.756 -8.143 1.187 1.00 0.00 H new ATOM 0 HA LEU A 35 -4.811 -10.950 1.163 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -5.169 -8.976 3.416 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -5.365 -10.691 3.715 1.00 0.00 H new ATOM 0 HG LEU A 35 -3.080 -11.142 3.085 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.535 -9.340 2.428 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -2.863 -9.530 1.258 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -2.889 -8.186 2.424 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -1.891 -9.852 4.816 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -3.260 -8.719 4.905 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -3.478 -10.418 5.388 1.00 0.00 H new ATOM 522 N GLN A 36 -7.100 -11.846 1.905 1.00 0.00 N ATOM 523 CA GLN A 36 -8.463 -12.361 1.957 1.00 0.00 C ATOM 524 C GLN A 36 -9.238 -11.738 3.113 1.00 0.00 C ATOM 525 O GLN A 36 -10.411 -11.393 2.974 1.00 0.00 O ATOM 526 CB GLN A 36 -8.450 -13.884 2.098 1.00 0.00 C ATOM 527 CG GLN A 36 -7.588 -14.381 3.247 1.00 0.00 C ATOM 528 CD GLN A 36 -7.866 -15.828 3.602 1.00 0.00 C ATOM 529 OE1 GLN A 36 -8.500 -16.120 4.617 1.00 0.00 O ATOM 530 NE2 GLN A 36 -7.392 -16.745 2.766 1.00 0.00 N ATOM 0 H GLN A 36 -6.377 -12.548 2.063 1.00 0.00 H new ATOM 0 HA GLN A 36 -8.961 -12.093 1.025 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -9.471 -14.236 2.242 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -8.090 -14.324 1.168 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -6.537 -14.272 2.981 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -7.762 -13.756 4.123 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -6.872 -16.459 1.937 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -7.548 -17.735 2.953 1.00 0.00 H new ATOM 539 N SER A 37 -8.573 -11.597 4.256 1.00 0.00 N ATOM 540 CA SER A 37 -9.201 -11.019 5.439 1.00 0.00 C ATOM 541 C SER A 37 -8.185 -10.851 6.565 1.00 0.00 C ATOM 542 O SER A 37 -7.041 -11.295 6.458 1.00 0.00 O ATOM 543 CB SER A 37 -10.359 -11.900 5.909 1.00 0.00 C ATOM 544 OG SER A 37 -11.381 -11.122 6.509 1.00 0.00 O ATOM 0 H SER A 37 -7.600 -11.875 4.388 1.00 0.00 H new ATOM 0 HA SER A 37 -9.588 -10.036 5.172 1.00 0.00 H new ATOM 0 HB2 SER A 37 -10.767 -12.452 5.062 1.00 0.00 H new ATOM 0 HB3 SER A 37 -9.992 -12.638 6.623 1.00 0.00 H new ATOM 0 HG SER A 37 -11.244 -10.177 6.289 1.00 0.00 H new ATOM 550 N THR A 38 -8.611 -10.204 7.646 1.00 0.00 N ATOM 551 CA THR A 38 -7.740 -9.975 8.792 1.00 0.00 C ATOM 552 C THR A 38 -6.904 -11.211 9.103 1.00 0.00 C ATOM 553 O THR A 38 -5.683 -11.128 9.237 1.00 0.00 O ATOM 554 CB THR A 38 -8.550 -9.589 10.044 1.00 0.00 C ATOM 555 OG1 THR A 38 -9.363 -8.443 9.767 1.00 0.00 O ATOM 556 CG2 THR A 38 -7.626 -9.291 11.215 1.00 0.00 C ATOM 0 H THR A 38 -9.554 -9.830 7.751 1.00 0.00 H new ATOM 0 HA THR A 38 -7.079 -9.150 8.527 1.00 0.00 H new ATOM 0 HB THR A 38 -9.189 -10.431 10.311 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.155 -8.103 8.872 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.220 -9.021 12.088 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.029 -10.175 11.442 1.00 0.00 H new ATOM 0 HG23 THR A 38 -6.965 -8.464 10.956 1.00 0.00 H new ATOM 564 N ALA A 39 -7.568 -12.356 9.215 1.00 0.00 N ATOM 565 CA ALA A 39 -6.884 -13.610 9.507 1.00 0.00 C ATOM 566 C ALA A 39 -5.518 -13.661 8.832 1.00 0.00 C ATOM 567 O ALA A 39 -4.544 -14.132 9.417 1.00 0.00 O ATOM 568 CB ALA A 39 -7.736 -14.791 9.067 1.00 0.00 C ATOM 0 H ALA A 39 -8.579 -12.442 9.108 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.730 -13.668 10.585 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -7.213 -15.721 9.291 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.687 -14.772 9.600 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -7.920 -14.728 7.994 1.00 0.00 H new ATOM 574 N GLU A 40 -5.455 -13.173 7.597 1.00 0.00 N ATOM 575 CA GLU A 40 -4.207 -13.165 6.842 1.00 0.00 C ATOM 576 C GLU A 40 -3.355 -11.954 7.211 1.00 0.00 C ATOM 577 O GLU A 40 -2.128 -12.038 7.271 1.00 0.00 O ATOM 578 CB GLU A 40 -4.494 -13.161 5.339 1.00 0.00 C ATOM 579 CG GLU A 40 -4.640 -14.552 4.744 1.00 0.00 C ATOM 580 CD GLU A 40 -4.236 -14.606 3.283 1.00 0.00 C ATOM 581 OE1 GLU A 40 -4.228 -13.542 2.629 1.00 0.00 O ATOM 582 OE2 GLU A 40 -3.928 -15.713 2.795 1.00 0.00 O ATOM 0 H GLU A 40 -6.253 -12.778 7.098 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.653 -14.069 7.097 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.409 -12.598 5.154 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -3.688 -12.638 4.825 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.028 -15.253 5.313 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.675 -14.879 4.843 1.00 0.00 H new ATOM 589 N LEU A 41 -4.015 -10.827 7.458 1.00 0.00 N ATOM 590 CA LEU A 41 -3.320 -9.597 7.821 1.00 0.00 C ATOM 591 C LEU A 41 -2.547 -9.773 9.124 1.00 0.00 C ATOM 592 O LEU A 41 -1.388 -9.371 9.231 1.00 0.00 O ATOM 593 CB LEU A 41 -4.318 -8.446 7.958 1.00 0.00 C ATOM 594 CG LEU A 41 -3.750 -7.039 7.768 1.00 0.00 C ATOM 595 CD1 LEU A 41 -3.320 -6.828 6.325 1.00 0.00 C ATOM 596 CD2 LEU A 41 -4.772 -5.991 8.181 1.00 0.00 C ATOM 0 H LEU A 41 -5.030 -10.740 7.413 1.00 0.00 H new ATOM 0 HA LEU A 41 -2.610 -9.362 7.028 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.116 -8.595 7.231 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.773 -8.502 8.947 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.873 -6.933 8.406 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.918 -5.821 6.208 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.553 -7.557 6.064 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.180 -6.954 5.667 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.350 -4.996 8.039 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.668 -6.096 7.570 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -5.031 -6.129 9.231 1.00 0.00 H new ATOM 608 N THR A 42 -3.196 -10.379 10.114 1.00 0.00 N ATOM 609 CA THR A 42 -2.569 -10.610 11.410 1.00 0.00 C ATOM 610 C THR A 42 -1.188 -11.234 11.249 1.00 0.00 C ATOM 611 O THR A 42 -0.263 -10.919 11.998 1.00 0.00 O ATOM 612 CB THR A 42 -3.435 -11.524 12.297 1.00 0.00 C ATOM 613 OG1 THR A 42 -4.707 -10.913 12.538 1.00 0.00 O ATOM 614 CG2 THR A 42 -2.742 -11.805 13.622 1.00 0.00 C ATOM 0 H THR A 42 -4.155 -10.719 10.043 1.00 0.00 H new ATOM 0 HA THR A 42 -2.470 -9.637 11.892 1.00 0.00 H new ATOM 0 HB THR A 42 -3.581 -12.469 11.773 1.00 0.00 H new ATOM 0 HG1 THR A 42 -5.251 -11.502 13.101 1.00 0.00 H new ATOM 0 HG21 THR A 42 -3.372 -12.452 14.232 1.00 0.00 H new ATOM 0 HG22 THR A 42 -1.788 -12.298 13.436 1.00 0.00 H new ATOM 0 HG23 THR A 42 -2.569 -10.866 14.148 1.00 0.00 H new ATOM 622 N SER A 43 -1.055 -12.122 10.269 1.00 0.00 N ATOM 623 CA SER A 43 0.213 -12.794 10.013 1.00 0.00 C ATOM 624 C SER A 43 1.062 -11.995 9.028 1.00 0.00 C ATOM 625 O SER A 43 2.285 -11.932 9.153 1.00 0.00 O ATOM 626 CB SER A 43 -0.032 -14.202 9.467 1.00 0.00 C ATOM 627 OG SER A 43 1.047 -15.065 9.780 1.00 0.00 O ATOM 0 H SER A 43 -1.810 -12.393 9.639 1.00 0.00 H new ATOM 0 HA SER A 43 0.754 -12.867 10.957 1.00 0.00 H new ATOM 0 HB2 SER A 43 -0.955 -14.602 9.886 1.00 0.00 H new ATOM 0 HB3 SER A 43 -0.165 -14.158 8.386 1.00 0.00 H new ATOM 0 HG SER A 43 0.865 -15.959 9.422 1.00 0.00 H new ATOM 633 N HIS A 44 0.403 -11.385 8.047 1.00 0.00 N ATOM 634 CA HIS A 44 1.095 -10.589 7.040 1.00 0.00 C ATOM 635 C HIS A 44 1.817 -9.409 7.683 1.00 0.00 C ATOM 636 O HIS A 44 3.041 -9.300 7.606 1.00 0.00 O ATOM 637 CB HIS A 44 0.106 -10.086 5.988 1.00 0.00 C ATOM 638 CG HIS A 44 0.751 -9.312 4.881 1.00 0.00 C ATOM 639 ND1 HIS A 44 1.443 -9.910 3.848 1.00 0.00 N ATOM 640 CD2 HIS A 44 0.806 -7.980 4.647 1.00 0.00 C ATOM 641 CE1 HIS A 44 1.897 -8.979 3.028 1.00 0.00 C ATOM 642 NE2 HIS A 44 1.523 -7.799 3.490 1.00 0.00 N ATOM 0 H HIS A 44 -0.609 -11.427 7.929 1.00 0.00 H new ATOM 0 HA HIS A 44 1.836 -11.225 6.555 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -0.424 -10.938 5.563 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.640 -9.457 6.474 1.00 0.00 H new ATOM 0 HD2 HIS A 44 0.368 -7.204 5.257 1.00 0.00 H new ATOM 0 HE1 HIS A 44 2.475 -9.153 2.133 1.00 0.00 H new ATOM 0 HE2 HIS A 44 1.733 -6.899 3.057 1.00 0.00 H new ATOM 650 N LEU A 45 1.051 -8.526 8.314 1.00 0.00 N ATOM 651 CA LEU A 45 1.617 -7.352 8.970 1.00 0.00 C ATOM 652 C LEU A 45 2.837 -7.730 9.804 1.00 0.00 C ATOM 653 O LEU A 45 3.881 -7.085 9.720 1.00 0.00 O ATOM 654 CB LEU A 45 0.566 -6.683 9.857 1.00 0.00 C ATOM 655 CG LEU A 45 -0.445 -5.787 9.140 1.00 0.00 C ATOM 656 CD1 LEU A 45 -1.491 -5.274 10.118 1.00 0.00 C ATOM 657 CD2 LEU A 45 0.262 -4.627 8.455 1.00 0.00 C ATOM 0 H LEU A 45 0.036 -8.600 8.385 1.00 0.00 H new ATOM 0 HA LEU A 45 1.931 -6.650 8.197 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.019 -7.462 10.388 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.081 -6.086 10.609 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.950 -6.380 8.377 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.202 -4.638 9.590 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.019 -6.118 10.562 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.003 -4.698 10.904 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.473 -4.000 7.950 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.794 -4.035 9.199 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.972 -5.014 7.724 1.00 0.00 H new ATOM 669 N ASN A 46 2.696 -8.780 10.607 1.00 0.00 N ATOM 670 CA ASN A 46 3.788 -9.244 11.455 1.00 0.00 C ATOM 671 C ASN A 46 5.120 -9.177 10.714 1.00 0.00 C ATOM 672 O ASN A 46 6.133 -8.760 11.275 1.00 0.00 O ATOM 673 CB ASN A 46 3.524 -10.677 11.923 1.00 0.00 C ATOM 674 CG ASN A 46 2.431 -10.750 12.972 1.00 0.00 C ATOM 675 OD1 ASN A 46 1.930 -9.726 13.435 1.00 0.00 O ATOM 676 ND2 ASN A 46 2.057 -11.967 13.352 1.00 0.00 N ATOM 0 H ASN A 46 1.838 -9.325 10.688 1.00 0.00 H new ATOM 0 HA ASN A 46 3.843 -8.588 12.324 1.00 0.00 H new ATOM 0 HB2 ASN A 46 3.244 -11.290 11.067 1.00 0.00 H new ATOM 0 HB3 ASN A 46 4.443 -11.099 12.330 1.00 0.00 H new ATOM 0 HD21 ASN A 46 1.327 -12.080 14.055 1.00 0.00 H new ATOM 0 HD22 ASN A 46 2.500 -12.788 12.941 1.00 0.00 H new ATOM 683 N ILE A 47 5.109 -9.589 9.451 1.00 0.00 N ATOM 684 CA ILE A 47 6.315 -9.573 8.632 1.00 0.00 C ATOM 685 C ILE A 47 6.980 -8.202 8.660 1.00 0.00 C ATOM 686 O ILE A 47 8.188 -8.090 8.872 1.00 0.00 O ATOM 687 CB ILE A 47 6.009 -9.954 7.172 1.00 0.00 C ATOM 688 CG1 ILE A 47 5.407 -11.359 7.103 1.00 0.00 C ATOM 689 CG2 ILE A 47 7.272 -9.871 6.327 1.00 0.00 C ATOM 690 CD1 ILE A 47 4.740 -11.667 5.781 1.00 0.00 C ATOM 0 H ILE A 47 4.279 -9.938 8.972 1.00 0.00 H new ATOM 0 HA ILE A 47 6.995 -10.312 9.056 1.00 0.00 H new ATOM 0 HB ILE A 47 5.281 -9.248 6.773 1.00 0.00 H new ATOM 0 HG12 ILE A 47 6.194 -12.092 7.283 1.00 0.00 H new ATOM 0 HG13 ILE A 47 4.677 -11.472 7.904 1.00 0.00 H new ATOM 0 HG21 ILE A 47 7.040 -10.143 5.297 1.00 0.00 H new ATOM 0 HG22 ILE A 47 7.662 -8.853 6.354 1.00 0.00 H new ATOM 0 HG23 ILE A 47 8.021 -10.557 6.723 1.00 0.00 H new ATOM 0 HD11 ILE A 47 4.336 -12.679 5.804 1.00 0.00 H new ATOM 0 HD12 ILE A 47 3.931 -10.957 5.608 1.00 0.00 H new ATOM 0 HD13 ILE A 47 5.472 -11.587 4.977 1.00 0.00 H new ATOM 702 N HIS A 48 6.184 -7.159 8.445 1.00 0.00 N ATOM 703 CA HIS A 48 6.695 -5.793 8.448 1.00 0.00 C ATOM 704 C HIS A 48 7.423 -5.488 9.754 1.00 0.00 C ATOM 705 O HIS A 48 8.541 -4.973 9.747 1.00 0.00 O ATOM 706 CB HIS A 48 5.553 -4.798 8.243 1.00 0.00 C ATOM 707 CG HIS A 48 4.952 -4.850 6.872 1.00 0.00 C ATOM 708 ND1 HIS A 48 5.693 -5.091 5.734 1.00 0.00 N ATOM 709 CD2 HIS A 48 3.672 -4.693 6.459 1.00 0.00 C ATOM 710 CE1 HIS A 48 4.895 -5.077 4.681 1.00 0.00 C ATOM 711 NE2 HIS A 48 3.664 -4.838 5.094 1.00 0.00 N ATOM 0 H HIS A 48 5.183 -7.234 8.267 1.00 0.00 H new ATOM 0 HA HIS A 48 7.404 -5.695 7.626 1.00 0.00 H new ATOM 0 HB2 HIS A 48 4.774 -4.995 8.980 1.00 0.00 H new ATOM 0 HB3 HIS A 48 5.922 -3.790 8.431 1.00 0.00 H new ATOM 0 HD2 HIS A 48 2.817 -4.491 7.087 1.00 0.00 H new ATOM 0 HE1 HIS A 48 5.198 -5.234 3.656 1.00 0.00 H new ATOM 0 HE2 HIS A 48 2.841 -4.772 4.496 1.00 0.00 H new