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 28 CYS SG : rot 156:sc= 0.26 USER MOD Set 1.2: A 31 CYS SG : rot 160:sc= -0.631 USER MOD Set 1.3: A 44 HIS : no HE2:sc= -0.512 K(o=-1.2,f=-2.1) USER MOD Set 1.4: A 48 HIS : no HD1:sc= -0.367 K(o=-1.2,f=-2.1) 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= -0.0642 USER MOD Single : A 27 GLN : amide:sc= -4.25! K(o=-4.2!,f=-1.9) USER MOD Single : A 29 LYS NZ :NH3+ 169:sc= -0.111 (180deg=-0.286) USER MOD Single : A 30 HIS : no HD1:sc= -0.705 K(o=-0.71,f=-3) USER MOD Single : A 33 SER OG : rot 180:sc= 0.0887 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=-0.0082) USER MOD Single : A 37 SER OG : rot -9:sc= 0.961 USER MOD Single : A 42 THR OG1 : rot 180:sc=-0.00828 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.316 X(o=-0.32,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 361 N TYR A 26 -8.438 -6.827 1.577 1.00 0.00 N ATOM 362 CA TYR A 26 -7.743 -5.934 2.498 1.00 0.00 C ATOM 363 C TYR A 26 -6.499 -5.340 1.846 1.00 0.00 C ATOM 364 O TYR A 26 -5.573 -6.063 1.477 1.00 0.00 O ATOM 365 CB TYR A 26 -7.356 -6.685 3.773 1.00 0.00 C ATOM 366 CG TYR A 26 -8.521 -6.943 4.702 1.00 0.00 C ATOM 367 CD1 TYR A 26 -9.739 -7.395 4.210 1.00 0.00 C ATOM 368 CD2 TYR A 26 -8.404 -6.733 6.070 1.00 0.00 C ATOM 369 CE1 TYR A 26 -10.807 -7.631 5.054 1.00 0.00 C ATOM 370 CE2 TYR A 26 -9.466 -6.969 6.922 1.00 0.00 C ATOM 371 CZ TYR A 26 -10.665 -7.417 6.409 1.00 0.00 C ATOM 372 OH TYR A 26 -11.726 -7.651 7.254 1.00 0.00 O ATOM 0 HA TYR A 26 -8.420 -5.119 2.755 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -6.902 -7.638 3.500 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -6.597 -6.112 4.306 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.853 -7.565 3.150 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -7.467 -6.379 6.475 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -11.748 -7.981 4.655 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -9.358 -6.804 7.984 1.00 0.00 H new ATOM 0 HH TYR A 26 -11.460 -7.452 8.176 1.00 0.00 H new ATOM 382 N GLN A 27 -6.485 -4.018 1.708 1.00 0.00 N ATOM 383 CA GLN A 27 -5.354 -3.325 1.101 1.00 0.00 C ATOM 384 C GLN A 27 -4.403 -2.796 2.169 1.00 0.00 C ATOM 385 O GLN A 27 -4.757 -1.909 2.947 1.00 0.00 O ATOM 386 CB GLN A 27 -5.846 -2.173 0.224 1.00 0.00 C ATOM 387 CG GLN A 27 -4.723 -1.377 -0.421 1.00 0.00 C ATOM 388 CD GLN A 27 -4.206 -2.020 -1.692 1.00 0.00 C ATOM 389 OE1 GLN A 27 -4.888 -2.033 -2.717 1.00 0.00 O ATOM 390 NE2 GLN A 27 -2.994 -2.560 -1.632 1.00 0.00 N ATOM 0 H GLN A 27 -7.243 -3.406 2.008 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.813 -4.039 0.480 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.492 -2.573 -0.558 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.455 -1.501 0.829 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.079 -0.372 -0.646 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.902 -1.273 0.289 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.463 -2.527 -0.762 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.594 -3.008 -2.456 1.00 0.00 H new ATOM 399 N CYS A 28 -3.193 -3.346 2.202 1.00 0.00 N ATOM 400 CA CYS A 28 -2.190 -2.931 3.175 1.00 0.00 C ATOM 401 C CYS A 28 -1.702 -1.515 2.882 1.00 0.00 C ATOM 402 O CYS A 28 -1.965 -0.964 1.813 1.00 0.00 O ATOM 403 CB CYS A 28 -1.008 -3.902 3.166 1.00 0.00 C ATOM 404 SG CYS A 28 0.029 -3.824 4.662 1.00 0.00 S ATOM 0 H CYS A 28 -2.884 -4.081 1.565 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.651 -2.941 4.162 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.387 -4.918 3.052 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.387 -3.694 2.295 1.00 0.00 H new ATOM 0 HG CYS A 28 0.649 -4.956 4.820 1.00 0.00 H new ATOM 409 N LYS A 29 -0.988 -0.931 3.838 1.00 0.00 N ATOM 410 CA LYS A 29 -0.460 0.419 3.684 1.00 0.00 C ATOM 411 C LYS A 29 1.065 0.411 3.689 1.00 0.00 C ATOM 412 O LYS A 29 1.703 1.410 3.354 1.00 0.00 O ATOM 413 CB LYS A 29 -0.979 1.323 4.805 1.00 0.00 C ATOM 414 CG LYS A 29 -0.217 1.173 6.110 1.00 0.00 C ATOM 415 CD LYS A 29 -0.787 0.052 6.963 1.00 0.00 C ATOM 416 CE LYS A 29 0.304 -0.660 7.749 1.00 0.00 C ATOM 417 NZ LYS A 29 -0.255 -1.704 8.652 1.00 0.00 N ATOM 0 H LYS A 29 -0.761 -1.372 4.729 1.00 0.00 H new ATOM 0 HA LYS A 29 -0.801 0.808 2.724 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.922 2.361 4.478 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -2.032 1.101 4.981 1.00 0.00 H new ATOM 0 HG2 LYS A 29 0.833 0.972 5.898 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -0.257 2.110 6.665 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -1.527 0.458 7.652 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -1.304 -0.665 6.325 1.00 0.00 H new ATOM 0 HE2 LYS A 29 1.010 -1.119 7.057 1.00 0.00 H new ATOM 0 HE3 LYS A 29 0.862 0.068 8.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 0.519 -2.289 9.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -0.758 -1.248 9.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -0.916 -2.305 8.120 1.00 0.00 H new ATOM 431 N HIS A 30 1.646 -0.723 4.070 1.00 0.00 N ATOM 432 CA HIS A 30 3.097 -0.861 4.116 1.00 0.00 C ATOM 433 C HIS A 30 3.638 -1.354 2.777 1.00 0.00 C ATOM 434 O HIS A 30 4.628 -0.829 2.265 1.00 0.00 O ATOM 435 CB HIS A 30 3.503 -1.827 5.230 1.00 0.00 C ATOM 436 CG HIS A 30 3.759 -1.153 6.542 1.00 0.00 C ATOM 437 ND1 HIS A 30 3.214 0.068 6.881 1.00 0.00 N ATOM 438 CD2 HIS A 30 4.506 -1.537 7.604 1.00 0.00 C ATOM 439 CE1 HIS A 30 3.616 0.407 8.093 1.00 0.00 C ATOM 440 NE2 HIS A 30 4.401 -0.551 8.554 1.00 0.00 N ATOM 0 H HIS A 30 1.134 -1.559 4.351 1.00 0.00 H new ATOM 0 HA HIS A 30 3.525 0.120 4.322 1.00 0.00 H new ATOM 0 HB2 HIS A 30 2.716 -2.570 5.360 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.401 -2.364 4.925 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.078 -2.449 7.688 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.349 1.312 8.618 1.00 0.00 H new ATOM 0 HE2 HIS A 30 4.855 -0.557 9.467 1.00 0.00 H new ATOM 448 N CYS A 31 2.985 -2.365 2.216 1.00 0.00 N ATOM 449 CA CYS A 31 3.400 -2.930 0.938 1.00 0.00 C ATOM 450 C CYS A 31 2.326 -2.719 -0.125 1.00 0.00 C ATOM 451 O CYS A 31 2.598 -2.806 -1.323 1.00 0.00 O ATOM 452 CB CYS A 31 3.698 -4.423 1.089 1.00 0.00 C ATOM 453 SG CYS A 31 2.316 -5.391 1.775 1.00 0.00 S ATOM 0 H CYS A 31 2.165 -2.811 2.627 1.00 0.00 H new ATOM 0 HA CYS A 31 4.307 -2.416 0.620 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.964 -4.830 0.113 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.569 -4.546 1.733 1.00 0.00 H new ATOM 0 HG CYS A 31 2.477 -6.647 1.480 1.00 0.00 H new ATOM 458 N ASP A 32 1.106 -2.443 0.322 1.00 0.00 N ATOM 459 CA ASP A 32 -0.010 -2.219 -0.590 1.00 0.00 C ATOM 460 C ASP A 32 -0.446 -3.525 -1.246 1.00 0.00 C ATOM 461 O ASP A 32 -0.805 -3.550 -2.424 1.00 0.00 O ATOM 462 CB ASP A 32 0.377 -1.199 -1.663 1.00 0.00 C ATOM 463 CG ASP A 32 -0.828 -0.641 -2.393 1.00 0.00 C ATOM 464 OD1 ASP A 32 -1.465 0.291 -1.859 1.00 0.00 O ATOM 465 OD2 ASP A 32 -1.136 -1.136 -3.497 1.00 0.00 O ATOM 0 H ASP A 32 0.864 -2.369 1.310 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.847 -1.827 -0.012 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.929 -0.381 -1.200 1.00 0.00 H new ATOM 0 HB3 ASP A 32 1.048 -1.669 -2.382 1.00 0.00 H new ATOM 470 N SER A 33 -0.412 -4.608 -0.477 1.00 0.00 N ATOM 471 CA SER A 33 -0.799 -5.919 -0.985 1.00 0.00 C ATOM 472 C SER A 33 -2.295 -6.154 -0.797 1.00 0.00 C ATOM 473 O SER A 33 -3.022 -5.271 -0.342 1.00 0.00 O ATOM 474 CB SER A 33 -0.006 -7.019 -0.276 1.00 0.00 C ATOM 475 OG SER A 33 -0.194 -8.272 -0.910 1.00 0.00 O ATOM 0 H SER A 33 -0.120 -4.604 0.500 1.00 0.00 H new ATOM 0 HA SER A 33 -0.575 -5.949 -2.051 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.054 -6.764 -0.274 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.320 -7.084 0.766 1.00 0.00 H new ATOM 0 HG SER A 33 0.324 -8.958 -0.439 1.00 0.00 H new ATOM 481 N LYS A 34 -2.748 -7.352 -1.150 1.00 0.00 N ATOM 482 CA LYS A 34 -4.156 -7.707 -1.020 1.00 0.00 C ATOM 483 C LYS A 34 -4.321 -8.998 -0.224 1.00 0.00 C ATOM 484 O LYS A 34 -3.789 -10.043 -0.600 1.00 0.00 O ATOM 485 CB LYS A 34 -4.794 -7.863 -2.403 1.00 0.00 C ATOM 486 CG LYS A 34 -5.339 -6.565 -2.971 1.00 0.00 C ATOM 487 CD LYS A 34 -6.291 -6.819 -4.128 1.00 0.00 C ATOM 488 CE LYS A 34 -6.266 -5.676 -5.131 1.00 0.00 C ATOM 489 NZ LYS A 34 -7.067 -5.989 -6.348 1.00 0.00 N ATOM 0 H LYS A 34 -2.160 -8.094 -1.529 1.00 0.00 H new ATOM 0 HA LYS A 34 -4.659 -6.903 -0.483 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -4.053 -8.269 -3.092 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -5.603 -8.591 -2.341 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -5.857 -6.013 -2.187 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -4.513 -5.939 -3.309 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -6.019 -7.749 -4.627 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -7.304 -6.947 -3.746 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -6.656 -4.773 -4.662 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -5.235 -5.467 -5.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -7.025 -5.186 -7.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -6.680 -6.837 -6.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -8.056 -6.163 -6.077 1.00 0.00 H new ATOM 503 N LEU A 35 -5.062 -8.918 0.876 1.00 0.00 N ATOM 504 CA LEU A 35 -5.298 -10.081 1.725 1.00 0.00 C ATOM 505 C LEU A 35 -6.790 -10.384 1.830 1.00 0.00 C ATOM 506 O LEU A 35 -7.622 -9.479 1.770 1.00 0.00 O ATOM 507 CB LEU A 35 -4.714 -9.847 3.119 1.00 0.00 C ATOM 508 CG LEU A 35 -3.202 -10.032 3.253 1.00 0.00 C ATOM 509 CD1 LEU A 35 -2.470 -9.235 2.185 1.00 0.00 C ATOM 510 CD2 LEU A 35 -2.735 -9.621 4.642 1.00 0.00 C ATOM 0 H LEU A 35 -5.509 -8.061 1.201 1.00 0.00 H new ATOM 0 HA LEU A 35 -4.803 -10.939 1.270 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -4.965 -8.833 3.431 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -5.206 -10.526 3.816 1.00 0.00 H new ATOM 0 HG LEU A 35 -2.971 -11.088 3.112 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.395 -9.379 2.296 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -2.782 -9.577 1.198 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -2.707 -8.177 2.294 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -1.657 -9.759 4.719 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -2.979 -8.573 4.813 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -3.234 -10.236 5.391 1.00 0.00 H new ATOM 522 N GLN A 36 -7.119 -11.662 1.990 1.00 0.00 N ATOM 523 CA GLN A 36 -8.510 -12.083 2.105 1.00 0.00 C ATOM 524 C GLN A 36 -9.228 -11.297 3.197 1.00 0.00 C ATOM 525 O GLN A 36 -10.260 -10.673 2.950 1.00 0.00 O ATOM 526 CB GLN A 36 -8.588 -13.581 2.404 1.00 0.00 C ATOM 527 CG GLN A 36 -8.235 -14.458 1.213 1.00 0.00 C ATOM 528 CD GLN A 36 -8.770 -15.870 1.350 1.00 0.00 C ATOM 529 OE1 GLN A 36 -9.981 -16.091 1.340 1.00 0.00 O ATOM 530 NE2 GLN A 36 -7.867 -16.835 1.478 1.00 0.00 N ATOM 0 H GLN A 36 -6.442 -12.423 2.043 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.004 -11.883 1.154 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -7.914 -13.814 3.229 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -9.597 -13.824 2.738 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -8.635 -14.008 0.304 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -7.151 -14.493 1.101 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -6.873 -16.606 1.481 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -8.167 -17.805 1.573 1.00 0.00 H new ATOM 539 N SER A 37 -8.675 -11.331 4.405 1.00 0.00 N ATOM 540 CA SER A 37 -9.265 -10.625 5.536 1.00 0.00 C ATOM 541 C SER A 37 -8.249 -10.458 6.662 1.00 0.00 C ATOM 542 O SER A 37 -7.091 -10.857 6.535 1.00 0.00 O ATOM 543 CB SER A 37 -10.494 -11.378 6.050 1.00 0.00 C ATOM 544 OG SER A 37 -11.523 -11.399 5.077 1.00 0.00 O ATOM 0 H SER A 37 -7.819 -11.840 4.626 1.00 0.00 H new ATOM 0 HA SER A 37 -9.570 -9.636 5.196 1.00 0.00 H new ATOM 0 HB2 SER A 37 -10.216 -12.399 6.312 1.00 0.00 H new ATOM 0 HB3 SER A 37 -10.860 -10.904 6.961 1.00 0.00 H new ATOM 0 HG SER A 37 -11.288 -10.798 4.340 1.00 0.00 H new ATOM 550 N THR A 38 -8.691 -9.864 7.767 1.00 0.00 N ATOM 551 CA THR A 38 -7.822 -9.642 8.915 1.00 0.00 C ATOM 552 C THR A 38 -7.005 -10.888 9.236 1.00 0.00 C ATOM 553 O THR A 38 -5.777 -10.839 9.296 1.00 0.00 O ATOM 554 CB THR A 38 -8.631 -9.237 10.162 1.00 0.00 C ATOM 555 OG1 THR A 38 -9.532 -8.173 9.837 1.00 0.00 O ATOM 556 CG2 THR A 38 -7.707 -8.800 11.289 1.00 0.00 C ATOM 0 H THR A 38 -9.646 -9.528 7.890 1.00 0.00 H new ATOM 0 HA THR A 38 -7.148 -8.828 8.648 1.00 0.00 H new ATOM 0 HB THR A 38 -9.200 -10.105 10.496 1.00 0.00 H new ATOM 0 HG1 THR A 38 -10.044 -7.922 10.634 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.301 -8.519 12.158 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.042 -9.622 11.554 1.00 0.00 H new ATOM 0 HG23 THR A 38 -7.114 -7.945 10.963 1.00 0.00 H new ATOM 564 N ALA A 39 -7.695 -12.006 9.440 1.00 0.00 N ATOM 565 CA ALA A 39 -7.033 -13.266 9.752 1.00 0.00 C ATOM 566 C ALA A 39 -5.716 -13.397 8.994 1.00 0.00 C ATOM 567 O ALA A 39 -4.768 -14.011 9.481 1.00 0.00 O ATOM 568 CB ALA A 39 -7.949 -14.437 9.429 1.00 0.00 C ATOM 0 H ALA A 39 -8.712 -12.064 9.395 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.810 -13.277 10.819 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -7.442 -15.372 9.667 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.862 -14.359 10.020 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.201 -14.420 8.369 1.00 0.00 H new ATOM 574 N GLU A 40 -5.666 -12.815 7.800 1.00 0.00 N ATOM 575 CA GLU A 40 -4.465 -12.869 6.974 1.00 0.00 C ATOM 576 C GLU A 40 -3.549 -11.685 7.269 1.00 0.00 C ATOM 577 O GLU A 40 -2.325 -11.822 7.289 1.00 0.00 O ATOM 578 CB GLU A 40 -4.839 -12.882 5.491 1.00 0.00 C ATOM 579 CG GLU A 40 -5.469 -14.187 5.033 1.00 0.00 C ATOM 580 CD GLU A 40 -4.438 -15.251 4.712 1.00 0.00 C ATOM 581 OE1 GLU A 40 -3.355 -14.895 4.203 1.00 0.00 O ATOM 582 OE2 GLU A 40 -4.715 -16.441 4.971 1.00 0.00 O ATOM 0 H GLU A 40 -6.442 -12.301 7.383 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.931 -13.788 7.214 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.532 -12.065 5.293 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -3.944 -12.692 4.898 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.137 -14.557 5.811 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.081 -14.001 4.150 1.00 0.00 H new ATOM 589 N LEU A 41 -4.150 -10.522 7.498 1.00 0.00 N ATOM 590 CA LEU A 41 -3.390 -9.313 7.791 1.00 0.00 C ATOM 591 C LEU A 41 -2.615 -9.460 9.097 1.00 0.00 C ATOM 592 O LEU A 41 -1.482 -8.991 9.216 1.00 0.00 O ATOM 593 CB LEU A 41 -4.326 -8.105 7.873 1.00 0.00 C ATOM 594 CG LEU A 41 -3.685 -6.741 7.616 1.00 0.00 C ATOM 595 CD1 LEU A 41 -3.255 -6.618 6.163 1.00 0.00 C ATOM 596 CD2 LEU A 41 -4.648 -5.622 7.986 1.00 0.00 C ATOM 0 H LEU A 41 -5.162 -10.392 7.486 1.00 0.00 H new ATOM 0 HA LEU A 41 -2.676 -9.157 6.982 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.133 -8.246 7.154 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.781 -8.090 8.863 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.798 -6.653 8.244 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.801 -5.641 5.999 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.530 -7.398 5.931 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.125 -6.727 5.516 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.176 -4.658 7.797 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.553 -5.707 7.384 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.906 -5.698 9.042 1.00 0.00 H new ATOM 608 N THR A 42 -3.232 -10.116 10.075 1.00 0.00 N ATOM 609 CA THR A 42 -2.601 -10.326 11.371 1.00 0.00 C ATOM 610 C THR A 42 -1.295 -11.099 11.228 1.00 0.00 C ATOM 611 O THR A 42 -0.334 -10.853 11.957 1.00 0.00 O ATOM 612 CB THR A 42 -3.533 -11.088 12.333 1.00 0.00 C ATOM 613 OG1 THR A 42 -4.792 -10.413 12.433 1.00 0.00 O ATOM 614 CG2 THR A 42 -2.905 -11.209 13.713 1.00 0.00 C ATOM 0 H THR A 42 -4.169 -10.511 9.993 1.00 0.00 H new ATOM 0 HA THR A 42 -2.392 -9.339 11.784 1.00 0.00 H new ATOM 0 HB THR A 42 -3.690 -12.090 11.934 1.00 0.00 H new ATOM 0 HG1 THR A 42 -5.379 -10.905 13.045 1.00 0.00 H new ATOM 0 HG21 THR A 42 -3.581 -11.750 14.374 1.00 0.00 H new ATOM 0 HG22 THR A 42 -1.962 -11.750 13.637 1.00 0.00 H new ATOM 0 HG23 THR A 42 -2.721 -10.214 14.118 1.00 0.00 H new ATOM 622 N SER A 43 -1.266 -12.034 10.284 1.00 0.00 N ATOM 623 CA SER A 43 -0.078 -12.845 10.047 1.00 0.00 C ATOM 624 C SER A 43 0.879 -12.141 9.090 1.00 0.00 C ATOM 625 O SER A 43 2.090 -12.113 9.313 1.00 0.00 O ATOM 626 CB SER A 43 -0.472 -14.210 9.480 1.00 0.00 C ATOM 627 OG SER A 43 -0.750 -15.133 10.519 1.00 0.00 O ATOM 0 H SER A 43 -2.052 -12.249 9.671 1.00 0.00 H new ATOM 0 HA SER A 43 0.430 -12.988 11.001 1.00 0.00 H new ATOM 0 HB2 SER A 43 -1.348 -14.103 8.841 1.00 0.00 H new ATOM 0 HB3 SER A 43 0.334 -14.594 8.854 1.00 0.00 H new ATOM 0 HG SER A 43 -1.001 -15.997 10.131 1.00 0.00 H new ATOM 633 N HIS A 44 0.327 -11.572 8.023 1.00 0.00 N ATOM 634 CA HIS A 44 1.130 -10.867 7.031 1.00 0.00 C ATOM 635 C HIS A 44 1.882 -9.702 7.669 1.00 0.00 C ATOM 636 O HIS A 44 3.067 -9.495 7.404 1.00 0.00 O ATOM 637 CB HIS A 44 0.243 -10.355 5.896 1.00 0.00 C ATOM 638 CG HIS A 44 0.819 -9.178 5.170 1.00 0.00 C ATOM 639 ND1 HIS A 44 1.872 -9.280 4.285 1.00 0.00 N ATOM 640 CD2 HIS A 44 0.481 -7.868 5.200 1.00 0.00 C ATOM 641 CE1 HIS A 44 2.158 -8.084 3.805 1.00 0.00 C ATOM 642 NE2 HIS A 44 1.328 -7.209 4.344 1.00 0.00 N ATOM 0 H HIS A 44 -0.673 -11.586 7.823 1.00 0.00 H new ATOM 0 HA HIS A 44 1.859 -11.569 6.625 1.00 0.00 H new ATOM 0 HB2 HIS A 44 0.075 -11.163 5.185 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.730 -10.080 6.302 1.00 0.00 H new ATOM 0 HD1 HIS A 44 2.354 -10.145 4.040 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.308 -7.424 5.788 1.00 0.00 H new ATOM 0 HE1 HIS A 44 2.938 -7.859 3.093 1.00 0.00 H new ATOM 650 N LEU A 45 1.186 -8.946 8.511 1.00 0.00 N ATOM 651 CA LEU A 45 1.788 -7.801 9.187 1.00 0.00 C ATOM 652 C LEU A 45 3.031 -8.220 9.965 1.00 0.00 C ATOM 653 O LEU A 45 4.077 -7.580 9.873 1.00 0.00 O ATOM 654 CB LEU A 45 0.775 -7.152 10.131 1.00 0.00 C ATOM 655 CG LEU A 45 -0.241 -6.211 9.482 1.00 0.00 C ATOM 656 CD1 LEU A 45 -1.321 -5.821 10.479 1.00 0.00 C ATOM 657 CD2 LEU A 45 0.454 -4.972 8.935 1.00 0.00 C ATOM 0 H LEU A 45 0.205 -9.105 8.742 1.00 0.00 H new ATOM 0 HA LEU A 45 2.085 -7.076 8.429 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.230 -7.943 10.646 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.322 -6.595 10.891 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.714 -6.735 8.652 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.035 -5.151 9.999 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.839 -6.716 10.823 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.865 -5.315 11.330 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.284 -4.313 8.477 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.954 -4.446 9.748 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.190 -5.268 8.188 1.00 0.00 H new ATOM 669 N ASN A 46 2.907 -9.300 10.730 1.00 0.00 N ATOM 670 CA ASN A 46 4.021 -9.805 11.524 1.00 0.00 C ATOM 671 C ASN A 46 5.327 -9.731 10.738 1.00 0.00 C ATOM 672 O ASN A 46 6.377 -9.402 11.291 1.00 0.00 O ATOM 673 CB ASN A 46 3.754 -11.249 11.954 1.00 0.00 C ATOM 674 CG ASN A 46 3.006 -11.331 13.271 1.00 0.00 C ATOM 675 OD1 ASN A 46 3.354 -10.653 14.238 1.00 0.00 O ATOM 676 ND2 ASN A 46 1.974 -12.165 13.314 1.00 0.00 N ATOM 0 H ASN A 46 2.047 -9.842 10.817 1.00 0.00 H new ATOM 0 HA ASN A 46 4.115 -9.179 12.412 1.00 0.00 H new ATOM 0 HB2 ASN A 46 3.177 -11.755 11.180 1.00 0.00 H new ATOM 0 HB3 ASN A 46 4.702 -11.780 12.044 1.00 0.00 H new ATOM 0 HD21 ASN A 46 1.433 -12.264 14.173 1.00 0.00 H new ATOM 0 HD22 ASN A 46 1.722 -12.707 12.488 1.00 0.00 H new ATOM 683 N ILE A 47 5.253 -10.037 9.448 1.00 0.00 N ATOM 684 CA ILE A 47 6.428 -10.003 8.586 1.00 0.00 C ATOM 685 C ILE A 47 7.128 -8.650 8.664 1.00 0.00 C ATOM 686 O ILE A 47 8.351 -8.577 8.787 1.00 0.00 O ATOM 687 CB ILE A 47 6.060 -10.294 7.119 1.00 0.00 C ATOM 688 CG1 ILE A 47 5.404 -11.671 6.999 1.00 0.00 C ATOM 689 CG2 ILE A 47 7.296 -10.211 6.236 1.00 0.00 C ATOM 690 CD1 ILE A 47 4.725 -11.903 5.667 1.00 0.00 C ATOM 0 H ILE A 47 4.391 -10.311 8.976 1.00 0.00 H new ATOM 0 HA ILE A 47 7.103 -10.780 8.943 1.00 0.00 H new ATOM 0 HB ILE A 47 5.347 -9.542 6.783 1.00 0.00 H new ATOM 0 HG12 ILE A 47 6.162 -12.440 7.150 1.00 0.00 H new ATOM 0 HG13 ILE A 47 4.670 -11.786 7.797 1.00 0.00 H new ATOM 0 HG21 ILE A 47 7.019 -10.419 5.202 1.00 0.00 H new ATOM 0 HG22 ILE A 47 7.724 -9.211 6.303 1.00 0.00 H new ATOM 0 HG23 ILE A 47 8.031 -10.943 6.569 1.00 0.00 H new ATOM 0 HD11 ILE A 47 4.282 -12.899 5.653 1.00 0.00 H new ATOM 0 HD12 ILE A 47 3.944 -11.157 5.522 1.00 0.00 H new ATOM 0 HD13 ILE A 47 5.459 -11.821 4.865 1.00 0.00 H new ATOM 702 N HIS A 48 6.343 -7.579 8.593 1.00 0.00 N ATOM 703 CA HIS A 48 6.886 -6.227 8.659 1.00 0.00 C ATOM 704 C HIS A 48 7.671 -6.019 9.950 1.00 0.00 C ATOM 705 O HIS A 48 8.804 -5.539 9.929 1.00 0.00 O ATOM 706 CB HIS A 48 5.761 -5.197 8.560 1.00 0.00 C ATOM 707 CG HIS A 48 5.115 -5.143 7.209 1.00 0.00 C ATOM 708 ND1 HIS A 48 5.809 -5.340 6.034 1.00 0.00 N ATOM 709 CD2 HIS A 48 3.830 -4.915 6.851 1.00 0.00 C ATOM 710 CE1 HIS A 48 4.980 -5.234 5.012 1.00 0.00 C ATOM 711 NE2 HIS A 48 3.772 -4.976 5.481 1.00 0.00 N ATOM 0 H HIS A 48 5.329 -7.622 8.490 1.00 0.00 H new ATOM 0 HA HIS A 48 7.565 -6.093 7.817 1.00 0.00 H new ATOM 0 HB2 HIS A 48 5.002 -5.427 9.308 1.00 0.00 H new ATOM 0 HB3 HIS A 48 6.159 -4.212 8.803 1.00 0.00 H new ATOM 0 HD2 HIS A 48 3.004 -4.721 7.519 1.00 0.00 H new ATOM 0 HE1 HIS A 48 5.244 -5.340 3.970 1.00 0.00 H new ATOM 0 HE2 HIS A 48 2.933 -4.844 4.917 1.00 0.00 H new