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 180:sc= 0 USER MOD Set 1.2: A 37 SER OG : rot 180:sc= 0.0116 USER MOD Set 1.3: A 38 THR OG1 : rot -22:sc= 0.199 USER MOD Set 2.1: A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 30 HIS : no HD1:sc= -0.0773 X(o=-0.077,f=-0.12) USER MOD Set 3.1: A 28 CYS SG : rot -145:sc= -0.681 USER MOD Set 3.2: A 31 CYS SG : rot 139:sc= -0.638! USER MOD Set 3.3: A 44 HIS : no HD1:sc= 0.894 K(o=-0.8,f=-8.1!) USER MOD Set 3.4: A 48 HIS : no HD1:sc= -0.378 K(o=-0.8,f=-1.8) USER MOD Single : A 27 GLN : amide:sc= -2.05 X(o=-2.1,f=-2.1) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00497) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) 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= -0.214 K(o=-0.21,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 361 N TYR A 26 -8.394 -6.637 2.161 1.00 0.00 N ATOM 362 CA TYR A 26 -7.555 -5.736 2.943 1.00 0.00 C ATOM 363 C TYR A 26 -6.377 -5.233 2.115 1.00 0.00 C ATOM 364 O TYR A 26 -5.529 -6.015 1.685 1.00 0.00 O ATOM 365 CB TYR A 26 -7.045 -6.442 4.200 1.00 0.00 C ATOM 366 CG TYR A 26 -8.096 -6.594 5.277 1.00 0.00 C ATOM 367 CD1 TYR A 26 -9.345 -7.129 4.985 1.00 0.00 C ATOM 368 CD2 TYR A 26 -7.840 -6.204 6.585 1.00 0.00 C ATOM 369 CE1 TYR A 26 -10.308 -7.270 5.966 1.00 0.00 C ATOM 370 CE2 TYR A 26 -8.796 -6.342 7.572 1.00 0.00 C ATOM 371 CZ TYR A 26 -10.029 -6.875 7.258 1.00 0.00 C ATOM 372 OH TYR A 26 -10.985 -7.014 8.238 1.00 0.00 O ATOM 0 HA TYR A 26 -8.161 -4.879 3.237 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -6.672 -7.429 3.926 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -6.201 -5.883 4.604 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.567 -7.440 3.975 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.876 -5.785 6.835 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -11.274 -7.687 5.723 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -8.579 -6.034 8.584 1.00 0.00 H new ATOM 0 HH TYR A 26 -10.628 -6.690 9.091 1.00 0.00 H new ATOM 382 N GLN A 27 -6.332 -3.923 1.896 1.00 0.00 N ATOM 383 CA GLN A 27 -5.257 -3.315 1.119 1.00 0.00 C ATOM 384 C GLN A 27 -4.088 -2.928 2.018 1.00 0.00 C ATOM 385 O GLN A 27 -4.085 -1.855 2.623 1.00 0.00 O ATOM 386 CB GLN A 27 -5.773 -2.083 0.374 1.00 0.00 C ATOM 387 CG GLN A 27 -4.807 -1.560 -0.677 1.00 0.00 C ATOM 388 CD GLN A 27 -4.466 -2.600 -1.726 1.00 0.00 C ATOM 389 OE1 GLN A 27 -5.334 -3.341 -2.188 1.00 0.00 O ATOM 390 NE2 GLN A 27 -3.195 -2.661 -2.108 1.00 0.00 N ATOM 0 H GLN A 27 -7.026 -3.262 2.245 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.906 -4.049 0.394 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.721 -2.329 -0.105 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.976 -1.291 1.095 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.243 -0.688 -1.164 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.891 -1.228 -0.189 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.508 -2.027 -1.699 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.906 -3.341 -2.811 1.00 0.00 H new ATOM 399 N CYS A 28 -3.096 -3.807 2.102 1.00 0.00 N ATOM 400 CA CYS A 28 -1.920 -3.559 2.928 1.00 0.00 C ATOM 401 C CYS A 28 -1.296 -2.207 2.593 1.00 0.00 C ATOM 402 O CYS A 28 -0.846 -1.980 1.470 1.00 0.00 O ATOM 403 CB CYS A 28 -0.889 -4.672 2.732 1.00 0.00 C ATOM 404 SG CYS A 28 0.301 -4.832 4.102 1.00 0.00 S ATOM 0 H CYS A 28 -3.083 -4.699 1.608 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.235 -3.546 3.971 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.413 -5.620 2.607 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.341 -4.486 1.808 1.00 0.00 H new ATOM 0 HG CYS A 28 1.461 -5.180 3.630 1.00 0.00 H new ATOM 409 N LYS A 29 -1.273 -1.313 3.575 1.00 0.00 N ATOM 410 CA LYS A 29 -0.704 0.016 3.387 1.00 0.00 C ATOM 411 C LYS A 29 0.808 -0.006 3.592 1.00 0.00 C ATOM 412 O LYS A 29 1.409 1.002 3.965 1.00 0.00 O ATOM 413 CB LYS A 29 -1.346 1.011 4.357 1.00 0.00 C ATOM 414 CG LYS A 29 -0.890 0.839 5.795 1.00 0.00 C ATOM 415 CD LYS A 29 -1.507 -0.396 6.431 1.00 0.00 C ATOM 416 CE LYS A 29 -1.601 -0.256 7.943 1.00 0.00 C ATOM 417 NZ LYS A 29 -0.276 -0.436 8.600 1.00 0.00 N ATOM 0 H LYS A 29 -1.642 -1.485 4.510 1.00 0.00 H new ATOM 0 HA LYS A 29 -0.911 0.331 2.364 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -1.115 2.025 4.030 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -2.430 0.901 4.313 1.00 0.00 H new ATOM 0 HG2 LYS A 29 0.197 0.761 5.826 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.163 1.722 6.373 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -2.502 -0.561 6.017 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -0.909 -1.272 6.182 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -2.000 0.727 8.193 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -2.303 -0.993 8.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -0.382 -0.333 9.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 0.093 -1.384 8.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 0.387 0.283 8.247 1.00 0.00 H new ATOM 431 N HIS A 30 1.418 -1.160 3.343 1.00 0.00 N ATOM 432 CA HIS A 30 2.860 -1.312 3.499 1.00 0.00 C ATOM 433 C HIS A 30 3.507 -1.728 2.181 1.00 0.00 C ATOM 434 O HIS A 30 4.551 -1.199 1.796 1.00 0.00 O ATOM 435 CB HIS A 30 3.171 -2.346 4.581 1.00 0.00 C ATOM 436 CG HIS A 30 3.249 -1.765 5.960 1.00 0.00 C ATOM 437 ND1 HIS A 30 2.534 -2.264 7.028 1.00 0.00 N ATOM 438 CD2 HIS A 30 3.964 -0.722 6.442 1.00 0.00 C ATOM 439 CE1 HIS A 30 2.805 -1.551 8.107 1.00 0.00 C ATOM 440 NE2 HIS A 30 3.671 -0.610 7.778 1.00 0.00 N ATOM 0 H HIS A 30 0.936 -2.004 3.032 1.00 0.00 H new ATOM 0 HA HIS A 30 3.272 -0.348 3.799 1.00 0.00 H new ATOM 0 HB2 HIS A 30 2.403 -3.119 4.564 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.118 -2.832 4.346 1.00 0.00 H new ATOM 0 HD2 HIS A 30 4.640 -0.094 5.880 1.00 0.00 H new ATOM 0 HE1 HIS A 30 2.389 -1.711 9.091 1.00 0.00 H new ATOM 0 HE2 HIS A 30 4.059 0.087 8.414 1.00 0.00 H new ATOM 448 N CYS A 31 2.883 -2.678 1.494 1.00 0.00 N ATOM 449 CA CYS A 31 3.398 -3.166 0.220 1.00 0.00 C ATOM 450 C CYS A 31 2.354 -3.013 -0.883 1.00 0.00 C ATOM 451 O CYS A 31 2.646 -3.221 -2.061 1.00 0.00 O ATOM 452 CB CYS A 31 3.816 -4.632 0.343 1.00 0.00 C ATOM 453 SG CYS A 31 2.518 -5.722 1.012 1.00 0.00 S ATOM 0 H CYS A 31 2.019 -3.126 1.798 1.00 0.00 H new ATOM 0 HA CYS A 31 4.270 -2.568 -0.044 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.112 -4.998 -0.640 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.695 -4.695 0.984 1.00 0.00 H new ATOM 0 HG CYS A 31 2.512 -6.844 0.355 1.00 0.00 H new ATOM 458 N ASP A 32 1.138 -2.649 -0.492 1.00 0.00 N ATOM 459 CA ASP A 32 0.051 -2.468 -1.447 1.00 0.00 C ATOM 460 C ASP A 32 -0.473 -3.814 -1.937 1.00 0.00 C ATOM 461 O ASP A 32 -0.692 -4.009 -3.132 1.00 0.00 O ATOM 462 CB ASP A 32 0.522 -1.627 -2.635 1.00 0.00 C ATOM 463 CG ASP A 32 -0.633 -1.049 -3.429 1.00 0.00 C ATOM 464 OD1 ASP A 32 -1.150 -1.752 -4.323 1.00 0.00 O ATOM 465 OD2 ASP A 32 -1.021 0.106 -3.156 1.00 0.00 O ATOM 0 H ASP A 32 0.880 -2.474 0.479 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.761 -1.946 -0.941 1.00 0.00 H new ATOM 0 HB2 ASP A 32 1.153 -0.815 -2.274 1.00 0.00 H new ATOM 0 HB3 ASP A 32 1.138 -2.242 -3.291 1.00 0.00 H new ATOM 470 N SER A 33 -0.672 -4.741 -1.004 1.00 0.00 N ATOM 471 CA SER A 33 -1.165 -6.071 -1.342 1.00 0.00 C ATOM 472 C SER A 33 -2.647 -6.203 -1.002 1.00 0.00 C ATOM 473 O SER A 33 -3.296 -5.232 -0.611 1.00 0.00 O ATOM 474 CB SER A 33 -0.363 -7.139 -0.597 1.00 0.00 C ATOM 475 OG SER A 33 -0.260 -8.327 -1.364 1.00 0.00 O ATOM 0 H SER A 33 -0.499 -4.595 -0.009 1.00 0.00 H new ATOM 0 HA SER A 33 -1.041 -6.216 -2.415 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.634 -6.759 -0.373 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.842 -7.359 0.357 1.00 0.00 H new ATOM 0 HG SER A 33 0.259 -8.993 -0.867 1.00 0.00 H new ATOM 481 N LYS A 34 -3.177 -7.411 -1.155 1.00 0.00 N ATOM 482 CA LYS A 34 -4.582 -7.674 -0.865 1.00 0.00 C ATOM 483 C LYS A 34 -4.739 -8.955 -0.053 1.00 0.00 C ATOM 484 O LYS A 34 -4.290 -10.025 -0.468 1.00 0.00 O ATOM 485 CB LYS A 34 -5.382 -7.780 -2.165 1.00 0.00 C ATOM 486 CG LYS A 34 -5.626 -6.441 -2.840 1.00 0.00 C ATOM 487 CD LYS A 34 -6.828 -6.495 -3.768 1.00 0.00 C ATOM 488 CE LYS A 34 -6.521 -7.281 -5.033 1.00 0.00 C ATOM 489 NZ LYS A 34 -5.709 -6.487 -5.996 1.00 0.00 N ATOM 0 H LYS A 34 -2.654 -8.225 -1.479 1.00 0.00 H new ATOM 0 HA LYS A 34 -4.967 -6.842 -0.276 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -4.851 -8.434 -2.856 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -6.342 -8.251 -1.954 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -5.785 -5.674 -2.082 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -4.741 -6.151 -3.406 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -7.669 -6.954 -3.249 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -7.131 -5.482 -4.032 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -5.985 -8.194 -4.772 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -7.454 -7.584 -5.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -5.564 -7.039 -6.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -6.208 -5.604 -6.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -4.787 -6.263 -5.570 1.00 0.00 H new ATOM 503 N LEU A 35 -5.380 -8.841 1.105 1.00 0.00 N ATOM 504 CA LEU A 35 -5.598 -9.992 1.975 1.00 0.00 C ATOM 505 C LEU A 35 -7.088 -10.227 2.203 1.00 0.00 C ATOM 506 O LEU A 35 -7.883 -9.288 2.186 1.00 0.00 O ATOM 507 CB LEU A 35 -4.892 -9.784 3.316 1.00 0.00 C ATOM 508 CG LEU A 35 -3.386 -10.047 3.329 1.00 0.00 C ATOM 509 CD1 LEU A 35 -2.692 -9.228 2.251 1.00 0.00 C ATOM 510 CD2 LEU A 35 -2.801 -9.733 4.698 1.00 0.00 C ATOM 0 H LEU A 35 -5.758 -7.964 1.463 1.00 0.00 H new ATOM 0 HA LEU A 35 -5.181 -10.871 1.485 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -5.064 -8.757 3.639 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -5.361 -10.434 4.055 1.00 0.00 H new ATOM 0 HG LEU A 35 -3.220 -11.103 3.118 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.621 -9.428 2.275 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -3.090 -9.501 1.274 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -2.867 -8.167 2.431 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -1.728 -9.926 4.688 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -2.979 -8.685 4.938 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -3.276 -10.363 5.450 1.00 0.00 H new ATOM 522 N GLN A 36 -7.457 -11.486 2.419 1.00 0.00 N ATOM 523 CA GLN A 36 -8.851 -11.843 2.652 1.00 0.00 C ATOM 524 C GLN A 36 -9.420 -11.072 3.839 1.00 0.00 C ATOM 525 O GLN A 36 -10.374 -10.307 3.695 1.00 0.00 O ATOM 526 CB GLN A 36 -8.980 -13.347 2.898 1.00 0.00 C ATOM 527 CG GLN A 36 -10.311 -13.926 2.448 1.00 0.00 C ATOM 528 CD GLN A 36 -10.418 -15.416 2.706 1.00 0.00 C ATOM 529 OE1 GLN A 36 -10.263 -15.874 3.838 1.00 0.00 O ATOM 530 NE2 GLN A 36 -10.683 -16.182 1.654 1.00 0.00 N ATOM 0 H GLN A 36 -6.810 -12.275 2.437 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.421 -11.577 1.762 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -8.174 -13.862 2.376 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -8.848 -13.545 3.962 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -11.120 -13.412 2.967 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.444 -13.735 1.383 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -10.804 -15.760 0.733 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -10.766 -17.192 1.767 1.00 0.00 H new ATOM 539 N SER A 37 -8.828 -11.277 5.011 1.00 0.00 N ATOM 540 CA SER A 37 -9.278 -10.604 6.223 1.00 0.00 C ATOM 541 C SER A 37 -8.138 -10.479 7.230 1.00 0.00 C ATOM 542 O SER A 37 -7.026 -10.950 6.990 1.00 0.00 O ATOM 543 CB SER A 37 -10.446 -11.366 6.851 1.00 0.00 C ATOM 544 OG SER A 37 -11.221 -10.519 7.682 1.00 0.00 O ATOM 0 H SER A 37 -8.035 -11.904 5.147 1.00 0.00 H new ATOM 0 HA SER A 37 -9.611 -9.603 5.951 1.00 0.00 H new ATOM 0 HB2 SER A 37 -11.075 -11.785 6.066 1.00 0.00 H new ATOM 0 HB3 SER A 37 -10.065 -12.204 7.435 1.00 0.00 H new ATOM 0 HG SER A 37 -11.962 -11.030 8.070 1.00 0.00 H new ATOM 550 N THR A 38 -8.423 -9.839 8.360 1.00 0.00 N ATOM 551 CA THR A 38 -7.424 -9.649 9.404 1.00 0.00 C ATOM 552 C THR A 38 -6.607 -10.918 9.620 1.00 0.00 C ATOM 553 O THR A 38 -5.377 -10.891 9.575 1.00 0.00 O ATOM 554 CB THR A 38 -8.075 -9.238 10.738 1.00 0.00 C ATOM 555 OG1 THR A 38 -8.990 -8.158 10.524 1.00 0.00 O ATOM 556 CG2 THR A 38 -7.019 -8.822 11.750 1.00 0.00 C ATOM 0 H THR A 38 -9.338 -9.443 8.575 1.00 0.00 H new ATOM 0 HA THR A 38 -6.765 -8.848 9.069 1.00 0.00 H new ATOM 0 HB THR A 38 -8.615 -10.098 11.134 1.00 0.00 H new ATOM 0 HG1 THR A 38 -8.760 -7.695 9.692 1.00 0.00 H new ATOM 0 HG21 THR A 38 -7.503 -8.536 12.684 1.00 0.00 H new ATOM 0 HG22 THR A 38 -6.342 -9.656 11.933 1.00 0.00 H new ATOM 0 HG23 THR A 38 -6.455 -7.975 11.360 1.00 0.00 H new ATOM 564 N ALA A 39 -7.298 -12.029 9.854 1.00 0.00 N ATOM 565 CA ALA A 39 -6.636 -13.308 10.074 1.00 0.00 C ATOM 566 C ALA A 39 -5.371 -13.425 9.230 1.00 0.00 C ATOM 567 O ALA A 39 -4.366 -13.976 9.676 1.00 0.00 O ATOM 568 CB ALA A 39 -7.587 -14.455 9.765 1.00 0.00 C ATOM 0 H ALA A 39 -8.316 -12.068 9.896 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.347 -13.363 11.124 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -7.079 -15.404 9.934 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.459 -14.390 10.415 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -7.905 -14.394 8.724 1.00 0.00 H new ATOM 574 N GLU A 40 -5.430 -12.902 8.009 1.00 0.00 N ATOM 575 CA GLU A 40 -4.289 -12.950 7.103 1.00 0.00 C ATOM 576 C GLU A 40 -3.343 -11.780 7.357 1.00 0.00 C ATOM 577 O GLU A 40 -2.122 -11.931 7.304 1.00 0.00 O ATOM 578 CB GLU A 40 -4.763 -12.930 5.648 1.00 0.00 C ATOM 579 CG GLU A 40 -5.135 -14.301 5.110 1.00 0.00 C ATOM 580 CD GLU A 40 -4.148 -15.377 5.520 1.00 0.00 C ATOM 581 OE1 GLU A 40 -2.934 -15.183 5.300 1.00 0.00 O ATOM 582 OE2 GLU A 40 -4.590 -16.412 6.062 1.00 0.00 O ATOM 0 H GLU A 40 -6.255 -12.441 7.625 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.749 -13.879 7.289 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.627 -12.270 5.565 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -3.976 -12.505 5.024 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.129 -14.570 5.468 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.188 -14.258 4.022 1.00 0.00 H new ATOM 589 N LEU A 41 -3.916 -10.613 7.633 1.00 0.00 N ATOM 590 CA LEU A 41 -3.125 -9.416 7.895 1.00 0.00 C ATOM 591 C LEU A 41 -2.243 -9.604 9.126 1.00 0.00 C ATOM 592 O LEU A 41 -1.126 -9.091 9.187 1.00 0.00 O ATOM 593 CB LEU A 41 -4.042 -8.208 8.091 1.00 0.00 C ATOM 594 CG LEU A 41 -3.407 -6.837 7.855 1.00 0.00 C ATOM 595 CD1 LEU A 41 -3.075 -6.649 6.383 1.00 0.00 C ATOM 596 CD2 LEU A 41 -4.331 -5.730 8.340 1.00 0.00 C ATOM 0 H LEU A 41 -4.925 -10.471 7.681 1.00 0.00 H new ATOM 0 HA LEU A 41 -2.481 -9.240 7.033 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.894 -8.312 7.420 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.432 -8.235 9.108 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.480 -6.785 8.426 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.624 -5.668 6.234 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.375 -7.422 6.066 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.988 -6.722 5.792 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -3.862 -4.762 8.164 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.275 -5.780 7.798 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.518 -5.854 9.407 1.00 0.00 H new ATOM 608 N THR A 42 -2.752 -10.346 10.104 1.00 0.00 N ATOM 609 CA THR A 42 -2.011 -10.604 11.333 1.00 0.00 C ATOM 610 C THR A 42 -0.704 -11.332 11.044 1.00 0.00 C ATOM 611 O THR A 42 0.301 -11.116 11.721 1.00 0.00 O ATOM 612 CB THR A 42 -2.842 -11.439 12.325 1.00 0.00 C ATOM 613 OG1 THR A 42 -4.072 -10.767 12.621 1.00 0.00 O ATOM 614 CG2 THR A 42 -2.067 -11.680 13.612 1.00 0.00 C ATOM 0 H THR A 42 -3.675 -10.779 10.069 1.00 0.00 H new ATOM 0 HA THR A 42 -1.792 -9.634 11.780 1.00 0.00 H new ATOM 0 HB THR A 42 -3.057 -12.403 11.864 1.00 0.00 H new ATOM 0 HG1 THR A 42 -4.595 -11.305 13.251 1.00 0.00 H new ATOM 0 HG21 THR A 42 -2.674 -12.272 14.297 1.00 0.00 H new ATOM 0 HG22 THR A 42 -1.146 -12.217 13.387 1.00 0.00 H new ATOM 0 HG23 THR A 42 -1.825 -10.724 14.075 1.00 0.00 H new ATOM 622 N SER A 43 -0.723 -12.196 10.033 1.00 0.00 N ATOM 623 CA SER A 43 0.461 -12.959 9.657 1.00 0.00 C ATOM 624 C SER A 43 1.296 -12.195 8.633 1.00 0.00 C ATOM 625 O SER A 43 2.526 -12.204 8.686 1.00 0.00 O ATOM 626 CB SER A 43 0.057 -14.321 9.089 1.00 0.00 C ATOM 627 OG SER A 43 -0.327 -15.210 10.123 1.00 0.00 O ATOM 0 H SER A 43 -1.546 -12.385 9.460 1.00 0.00 H new ATOM 0 HA SER A 43 1.065 -13.112 10.552 1.00 0.00 H new ATOM 0 HB2 SER A 43 -0.768 -14.196 8.387 1.00 0.00 H new ATOM 0 HB3 SER A 43 0.890 -14.747 8.529 1.00 0.00 H new ATOM 0 HG SER A 43 -0.582 -16.073 9.735 1.00 0.00 H new ATOM 633 N HIS A 44 0.617 -11.535 7.699 1.00 0.00 N ATOM 634 CA HIS A 44 1.295 -10.766 6.662 1.00 0.00 C ATOM 635 C HIS A 44 2.062 -9.595 7.268 1.00 0.00 C ATOM 636 O HIS A 44 3.225 -9.362 6.935 1.00 0.00 O ATOM 637 CB HIS A 44 0.284 -10.252 5.636 1.00 0.00 C ATOM 638 CG HIS A 44 0.910 -9.492 4.507 1.00 0.00 C ATOM 639 ND1 HIS A 44 1.531 -10.105 3.440 1.00 0.00 N ATOM 640 CD2 HIS A 44 1.007 -8.161 4.283 1.00 0.00 C ATOM 641 CE1 HIS A 44 1.985 -9.184 2.609 1.00 0.00 C ATOM 642 NE2 HIS A 44 1.679 -7.996 3.097 1.00 0.00 N ATOM 0 H HIS A 44 -0.401 -11.518 7.640 1.00 0.00 H new ATOM 0 HA HIS A 44 2.006 -11.424 6.163 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -0.271 -11.098 5.230 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.438 -9.609 6.140 1.00 0.00 H new ATOM 0 HD2 HIS A 44 0.627 -7.375 4.919 1.00 0.00 H new ATOM 0 HE1 HIS A 44 2.516 -9.371 1.687 1.00 0.00 H new ATOM 0 HE2 HIS A 44 1.905 -7.101 2.663 1.00 0.00 H new ATOM 650 N LEU A 45 1.405 -8.861 8.158 1.00 0.00 N ATOM 651 CA LEU A 45 2.025 -7.713 8.811 1.00 0.00 C ATOM 652 C LEU A 45 3.277 -8.131 9.576 1.00 0.00 C ATOM 653 O LEU A 45 4.290 -7.434 9.556 1.00 0.00 O ATOM 654 CB LEU A 45 1.032 -7.044 9.763 1.00 0.00 C ATOM 655 CG LEU A 45 0.093 -6.012 9.138 1.00 0.00 C ATOM 656 CD1 LEU A 45 -1.005 -5.627 10.117 1.00 0.00 C ATOM 657 CD2 LEU A 45 0.872 -4.782 8.696 1.00 0.00 C ATOM 0 H LEU A 45 0.443 -9.040 8.445 1.00 0.00 H new ATOM 0 HA LEU A 45 2.315 -7.001 8.038 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.426 -7.821 10.229 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.595 -6.558 10.560 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.373 -6.458 8.259 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.663 -4.892 9.655 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.581 -6.513 10.384 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.558 -5.200 11.015 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.188 -4.058 8.253 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.366 -4.335 9.559 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.621 -5.071 7.959 1.00 0.00 H new ATOM 669 N ASN A 46 3.199 -9.276 10.247 1.00 0.00 N ATOM 670 CA ASN A 46 4.326 -9.789 11.017 1.00 0.00 C ATOM 671 C ASN A 46 5.617 -9.716 10.206 1.00 0.00 C ATOM 672 O ASN A 46 6.686 -9.430 10.747 1.00 0.00 O ATOM 673 CB ASN A 46 4.062 -11.233 11.447 1.00 0.00 C ATOM 674 CG ASN A 46 3.132 -11.320 12.642 1.00 0.00 C ATOM 675 OD1 ASN A 46 2.806 -10.308 13.263 1.00 0.00 O ATOM 676 ND2 ASN A 46 2.702 -12.532 12.970 1.00 0.00 N ATOM 0 H ASN A 46 2.367 -9.866 10.273 1.00 0.00 H new ATOM 0 HA ASN A 46 4.440 -9.168 11.905 1.00 0.00 H new ATOM 0 HB2 ASN A 46 3.629 -11.784 10.612 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.009 -11.715 11.691 1.00 0.00 H new ATOM 0 HD21 ASN A 46 2.075 -12.653 13.766 1.00 0.00 H new ATOM 0 HD22 ASN A 46 2.998 -13.343 12.427 1.00 0.00 H new ATOM 683 N ILE A 47 5.508 -9.975 8.908 1.00 0.00 N ATOM 684 CA ILE A 47 6.666 -9.937 8.022 1.00 0.00 C ATOM 685 C ILE A 47 7.319 -8.559 8.030 1.00 0.00 C ATOM 686 O ILE A 47 8.537 -8.436 7.899 1.00 0.00 O ATOM 687 CB ILE A 47 6.281 -10.303 6.577 1.00 0.00 C ATOM 688 CG1 ILE A 47 5.686 -11.711 6.525 1.00 0.00 C ATOM 689 CG2 ILE A 47 7.494 -10.200 5.664 1.00 0.00 C ATOM 690 CD1 ILE A 47 4.794 -11.946 5.326 1.00 0.00 C ATOM 0 H ILE A 47 4.631 -10.213 8.446 1.00 0.00 H new ATOM 0 HA ILE A 47 7.376 -10.674 8.398 1.00 0.00 H new ATOM 0 HB ILE A 47 5.527 -9.598 6.228 1.00 0.00 H new ATOM 0 HG12 ILE A 47 6.497 -12.439 6.513 1.00 0.00 H new ATOM 0 HG13 ILE A 47 5.112 -11.888 7.435 1.00 0.00 H new ATOM 0 HG21 ILE A 47 7.206 -10.462 4.646 1.00 0.00 H new ATOM 0 HG22 ILE A 47 7.877 -9.180 5.682 1.00 0.00 H new ATOM 0 HG23 ILE A 47 8.269 -10.885 6.009 1.00 0.00 H new ATOM 0 HD11 ILE A 47 4.407 -12.965 5.354 1.00 0.00 H new ATOM 0 HD12 ILE A 47 3.962 -11.242 5.347 1.00 0.00 H new ATOM 0 HD13 ILE A 47 5.369 -11.801 4.411 1.00 0.00 H new ATOM 702 N HIS A 48 6.500 -7.523 8.187 1.00 0.00 N ATOM 703 CA HIS A 48 6.998 -6.153 8.214 1.00 0.00 C ATOM 704 C HIS A 48 7.599 -5.820 9.577 1.00 0.00 C ATOM 705 O HIS A 48 8.796 -5.560 9.691 1.00 0.00 O ATOM 706 CB HIS A 48 5.872 -5.172 7.887 1.00 0.00 C ATOM 707 CG HIS A 48 5.383 -5.270 6.475 1.00 0.00 C ATOM 708 ND1 HIS A 48 6.226 -5.442 5.397 1.00 0.00 N ATOM 709 CD2 HIS A 48 4.130 -5.220 5.966 1.00 0.00 C ATOM 710 CE1 HIS A 48 5.512 -5.493 4.287 1.00 0.00 C ATOM 711 NE2 HIS A 48 4.237 -5.360 4.605 1.00 0.00 N ATOM 0 H HIS A 48 5.489 -7.607 8.297 1.00 0.00 H new ATOM 0 HA HIS A 48 7.780 -6.062 7.460 1.00 0.00 H new ATOM 0 HB2 HIS A 48 5.037 -5.351 8.565 1.00 0.00 H new ATOM 0 HB3 HIS A 48 6.221 -4.156 8.072 1.00 0.00 H new ATOM 0 HD2 HIS A 48 3.216 -5.093 6.527 1.00 0.00 H new ATOM 0 HE1 HIS A 48 5.904 -5.622 3.289 1.00 0.00 H new ATOM 0 HE2 HIS A 48 3.458 -5.361 3.946 1.00 0.00 H new