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 28 CYS SG : rot 90:sc= -1.05 USER MOD Set 1.2: A 31 CYS SG : rot -42:sc= -1.19 USER MOD Set 1.3: A 44 HIS : no HD1:sc= 0.014 K(o=-2.3,f=-4.6) USER MOD Set 1.4: A 48 HIS : no HD1:sc= -0.0859 K(o=-2.3,f=-3) USER MOD Set 2.1: A 26 TYR OH : rot 138:sc= 0.0586 USER MOD Set 2.2: A 38 THR OG1 : rot -6:sc= 1.39 USER MOD Single : A 27 GLN : amide:sc= -0.0366 X(o=-0.037,f=-0.0068) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -0.194 K(o=-0.19,f=-2.6!) USER MOD Single : A 33 SER OG : rot 180:sc= 0.0961 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -1.13 X(o=-1.1,f=-0.71) USER MOD Single : A 37 SER OG : rot 180:sc= 0.0144 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 :FLIP amide:sc= -0.0925 F(o=-0.9,f=-0.092) USER MOD ----------------------------------------------------------------- ATOM 361 N TYR A 26 -8.213 -7.012 1.944 1.00 0.00 N ATOM 362 CA TYR A 26 -7.623 -5.993 2.803 1.00 0.00 C ATOM 363 C TYR A 26 -6.414 -5.348 2.132 1.00 0.00 C ATOM 364 O TYR A 26 -5.468 -6.033 1.744 1.00 0.00 O ATOM 365 CB TYR A 26 -7.211 -6.603 4.144 1.00 0.00 C ATOM 366 CG TYR A 26 -8.377 -6.886 5.064 1.00 0.00 C ATOM 367 CD1 TYR A 26 -9.505 -7.554 4.602 1.00 0.00 C ATOM 368 CD2 TYR A 26 -8.351 -6.487 6.394 1.00 0.00 C ATOM 369 CE1 TYR A 26 -10.573 -7.815 5.438 1.00 0.00 C ATOM 370 CE2 TYR A 26 -9.414 -6.745 7.238 1.00 0.00 C ATOM 371 CZ TYR A 26 -10.523 -7.408 6.756 1.00 0.00 C ATOM 372 OH TYR A 26 -11.584 -7.666 7.593 1.00 0.00 O ATOM 0 HA TYR A 26 -8.373 -5.222 2.977 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -6.670 -7.531 3.960 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -6.520 -5.925 4.645 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.547 -7.874 3.572 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -7.485 -5.966 6.775 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -11.442 -8.335 5.063 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -9.377 -6.429 8.270 1.00 0.00 H new ATOM 0 HH TYR A 26 -11.248 -7.964 8.464 1.00 0.00 H new ATOM 382 N GLN A 27 -6.453 -4.026 2.000 1.00 0.00 N ATOM 383 CA GLN A 27 -5.361 -3.288 1.376 1.00 0.00 C ATOM 384 C GLN A 27 -4.338 -2.846 2.417 1.00 0.00 C ATOM 385 O GLN A 27 -4.583 -1.918 3.188 1.00 0.00 O ATOM 386 CB GLN A 27 -5.904 -2.070 0.628 1.00 0.00 C ATOM 387 CG GLN A 27 -6.242 -2.351 -0.827 1.00 0.00 C ATOM 388 CD GLN A 27 -5.100 -2.018 -1.767 1.00 0.00 C ATOM 389 OE1 GLN A 27 -5.262 -1.244 -2.710 1.00 0.00 O ATOM 390 NE2 GLN A 27 -3.935 -2.603 -1.513 1.00 0.00 N ATOM 0 H GLN A 27 -7.229 -3.444 2.317 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.866 -3.951 0.666 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.798 -1.710 1.137 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.167 -1.268 0.673 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.504 -3.403 -0.938 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.121 -1.772 -1.110 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.845 -3.238 -0.720 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.130 -2.417 -2.111 1.00 0.00 H new ATOM 399 N CYS A 28 -3.192 -3.518 2.435 1.00 0.00 N ATOM 400 CA CYS A 28 -2.131 -3.195 3.382 1.00 0.00 C ATOM 401 C CYS A 28 -1.600 -1.784 3.144 1.00 0.00 C ATOM 402 O CYS A 28 -1.073 -1.479 2.074 1.00 0.00 O ATOM 403 CB CYS A 28 -0.990 -4.208 3.265 1.00 0.00 C ATOM 404 SG CYS A 28 0.064 -4.314 4.747 1.00 0.00 S ATOM 0 H CYS A 28 -2.974 -4.290 1.805 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.548 -3.242 4.388 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.412 -5.192 3.061 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.369 -3.943 2.409 1.00 0.00 H new ATOM 0 HG CYS A 28 -0.415 -5.211 5.557 1.00 0.00 H new ATOM 409 N LYS A 29 -1.742 -0.928 4.150 1.00 0.00 N ATOM 410 CA LYS A 29 -1.277 0.450 4.054 1.00 0.00 C ATOM 411 C LYS A 29 0.235 0.529 4.244 1.00 0.00 C ATOM 412 O LYS A 29 0.795 1.614 4.401 1.00 0.00 O ATOM 413 CB LYS A 29 -1.978 1.322 5.098 1.00 0.00 C ATOM 414 CG LYS A 29 -1.279 1.338 6.446 1.00 0.00 C ATOM 415 CD LYS A 29 -1.434 0.011 7.171 1.00 0.00 C ATOM 416 CE LYS A 29 -2.851 -0.177 7.692 1.00 0.00 C ATOM 417 NZ LYS A 29 -3.224 -1.616 7.778 1.00 0.00 N ATOM 0 H LYS A 29 -2.176 -1.165 5.042 1.00 0.00 H new ATOM 0 HA LYS A 29 -1.521 0.820 3.058 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -2.045 2.342 4.721 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -2.999 0.964 5.232 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -0.220 1.555 6.305 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.690 2.139 7.060 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -1.182 -0.806 6.495 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -0.730 -0.035 8.002 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -2.939 0.281 8.677 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.551 0.341 7.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -4.196 -1.702 8.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -3.164 -2.047 6.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -2.572 -2.106 8.424 1.00 0.00 H new ATOM 431 N HIS A 30 0.890 -0.628 4.227 1.00 0.00 N ATOM 432 CA HIS A 30 2.337 -0.690 4.395 1.00 0.00 C ATOM 433 C HIS A 30 3.028 -0.956 3.062 1.00 0.00 C ATOM 434 O HIS A 30 4.038 -0.330 2.738 1.00 0.00 O ATOM 435 CB HIS A 30 2.709 -1.779 5.402 1.00 0.00 C ATOM 436 CG HIS A 30 2.769 -1.291 6.817 1.00 0.00 C ATOM 437 ND1 HIS A 30 1.660 -0.858 7.512 1.00 0.00 N ATOM 438 CD2 HIS A 30 3.815 -1.170 7.668 1.00 0.00 C ATOM 439 CE1 HIS A 30 2.021 -0.490 8.729 1.00 0.00 C ATOM 440 NE2 HIS A 30 3.323 -0.671 8.849 1.00 0.00 N ATOM 0 H HIS A 30 0.441 -1.535 4.099 1.00 0.00 H new ATOM 0 HA HIS A 30 2.675 0.275 4.773 1.00 0.00 H new ATOM 0 HB2 HIS A 30 1.981 -2.588 5.336 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.677 -2.199 5.130 1.00 0.00 H new ATOM 0 HD2 HIS A 30 4.844 -1.419 7.457 1.00 0.00 H new ATOM 0 HE1 HIS A 30 1.363 -0.107 9.495 1.00 0.00 H new ATOM 0 HE2 HIS A 30 3.874 -0.472 9.684 1.00 0.00 H new ATOM 448 N CYS A 31 2.479 -1.890 2.292 1.00 0.00 N ATOM 449 CA CYS A 31 3.043 -2.241 0.994 1.00 0.00 C ATOM 450 C CYS A 31 1.987 -2.137 -0.103 1.00 0.00 C ATOM 451 O CYS A 31 2.305 -2.189 -1.291 1.00 0.00 O ATOM 452 CB CYS A 31 3.618 -3.659 1.031 1.00 0.00 C ATOM 453 SG CYS A 31 2.434 -4.927 1.585 1.00 0.00 S ATOM 0 H CYS A 31 1.644 -2.418 2.545 1.00 0.00 H new ATOM 0 HA CYS A 31 3.845 -1.537 0.771 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.975 -3.921 0.035 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.484 -3.671 1.693 1.00 0.00 H new ATOM 0 HG CYS A 31 1.757 -4.475 2.599 1.00 0.00 H new ATOM 458 N ASP A 32 0.731 -1.991 0.304 1.00 0.00 N ATOM 459 CA ASP A 32 -0.371 -1.878 -0.644 1.00 0.00 C ATOM 460 C ASP A 32 -0.693 -3.232 -1.267 1.00 0.00 C ATOM 461 O ASP A 32 -0.885 -3.339 -2.478 1.00 0.00 O ATOM 462 CB ASP A 32 -0.029 -0.867 -1.739 1.00 0.00 C ATOM 463 CG ASP A 32 -1.263 -0.216 -2.333 1.00 0.00 C ATOM 464 OD1 ASP A 32 -2.294 -0.149 -1.631 1.00 0.00 O ATOM 465 OD2 ASP A 32 -1.198 0.225 -3.500 1.00 0.00 O ATOM 0 H ASP A 32 0.451 -1.948 1.284 1.00 0.00 H new ATOM 0 HA ASP A 32 -1.250 -1.530 -0.101 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.622 -0.096 -1.327 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.530 -1.367 -2.530 1.00 0.00 H new ATOM 470 N SER A 33 -0.749 -4.264 -0.431 1.00 0.00 N ATOM 471 CA SER A 33 -1.042 -5.613 -0.901 1.00 0.00 C ATOM 472 C SER A 33 -2.527 -5.929 -0.754 1.00 0.00 C ATOM 473 O SER A 33 -3.324 -5.066 -0.384 1.00 0.00 O ATOM 474 CB SER A 33 -0.212 -6.638 -0.126 1.00 0.00 C ATOM 475 OG SER A 33 -0.074 -7.843 -0.859 1.00 0.00 O ATOM 0 H SER A 33 -0.595 -4.192 0.575 1.00 0.00 H new ATOM 0 HA SER A 33 -0.779 -5.668 -1.957 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.773 -6.225 0.089 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.687 -6.845 0.833 1.00 0.00 H new ATOM 0 HG SER A 33 0.462 -8.481 -0.343 1.00 0.00 H new ATOM 481 N LYS A 34 -2.893 -7.173 -1.046 1.00 0.00 N ATOM 482 CA LYS A 34 -4.282 -7.606 -0.946 1.00 0.00 C ATOM 483 C LYS A 34 -4.387 -8.926 -0.189 1.00 0.00 C ATOM 484 O LYS A 34 -3.743 -9.913 -0.549 1.00 0.00 O ATOM 485 CB LYS A 34 -4.893 -7.755 -2.341 1.00 0.00 C ATOM 486 CG LYS A 34 -5.450 -6.459 -2.903 1.00 0.00 C ATOM 487 CD LYS A 34 -6.376 -6.714 -4.080 1.00 0.00 C ATOM 488 CE LYS A 34 -5.593 -6.942 -5.365 1.00 0.00 C ATOM 489 NZ LYS A 34 -6.388 -6.579 -6.570 1.00 0.00 N ATOM 0 H LYS A 34 -2.246 -7.899 -1.354 1.00 0.00 H new ATOM 0 HA LYS A 34 -4.835 -6.846 -0.394 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -4.134 -8.140 -3.022 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -5.691 -8.497 -2.302 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -5.992 -5.926 -2.122 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -4.629 -5.815 -3.218 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -6.999 -7.584 -3.873 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -7.047 -5.865 -4.207 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.677 -6.351 -5.342 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -5.295 -7.989 -5.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -5.820 -6.748 -7.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -7.249 -7.161 -6.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -6.651 -5.574 -6.523 1.00 0.00 H new ATOM 503 N LEU A 35 -5.201 -8.938 0.860 1.00 0.00 N ATOM 504 CA LEU A 35 -5.392 -10.139 1.667 1.00 0.00 C ATOM 505 C LEU A 35 -6.867 -10.520 1.735 1.00 0.00 C ATOM 506 O LEU A 35 -7.744 -9.658 1.681 1.00 0.00 O ATOM 507 CB LEU A 35 -4.844 -9.920 3.078 1.00 0.00 C ATOM 508 CG LEU A 35 -3.322 -9.958 3.221 1.00 0.00 C ATOM 509 CD1 LEU A 35 -2.674 -8.937 2.298 1.00 0.00 C ATOM 510 CD2 LEU A 35 -2.916 -9.707 4.666 1.00 0.00 C ATOM 0 H LEU A 35 -5.740 -8.130 1.172 1.00 0.00 H new ATOM 0 HA LEU A 35 -4.847 -10.956 1.195 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -5.199 -8.954 3.438 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -5.269 -10.680 3.733 1.00 0.00 H new ATOM 0 HG LEU A 35 -2.973 -10.950 2.934 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.591 -8.978 2.413 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -2.938 -9.162 1.265 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -3.028 -7.939 2.554 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -1.830 -9.738 4.749 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -3.277 -8.728 4.980 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -3.351 -10.476 5.305 1.00 0.00 H new ATOM 522 N GLN A 36 -7.132 -11.817 1.856 1.00 0.00 N ATOM 523 CA GLN A 36 -8.502 -12.312 1.933 1.00 0.00 C ATOM 524 C GLN A 36 -9.255 -11.652 3.083 1.00 0.00 C ATOM 525 O GLN A 36 -10.311 -11.052 2.883 1.00 0.00 O ATOM 526 CB GLN A 36 -8.508 -13.832 2.110 1.00 0.00 C ATOM 527 CG GLN A 36 -9.748 -14.505 1.543 1.00 0.00 C ATOM 528 CD GLN A 36 -10.073 -14.041 0.137 1.00 0.00 C ATOM 529 OE1 GLN A 36 -9.596 -14.613 -0.843 1.00 0.00 O ATOM 530 NE2 GLN A 36 -10.889 -12.999 0.031 1.00 0.00 N ATOM 0 H GLN A 36 -6.417 -12.543 1.903 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.006 -12.060 1.000 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -7.625 -14.249 1.626 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -8.431 -14.066 3.172 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -9.601 -15.585 1.540 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.598 -14.300 2.194 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -11.261 -12.555 0.871 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -11.144 -12.642 -0.890 1.00 0.00 H new ATOM 539 N SER A 37 -8.706 -11.768 4.288 1.00 0.00 N ATOM 540 CA SER A 37 -9.328 -11.185 5.471 1.00 0.00 C ATOM 541 C SER A 37 -8.291 -10.925 6.559 1.00 0.00 C ATOM 542 O SER A 37 -7.113 -11.249 6.401 1.00 0.00 O ATOM 543 CB SER A 37 -10.423 -12.111 6.006 1.00 0.00 C ATOM 544 OG SER A 37 -11.256 -11.435 6.931 1.00 0.00 O ATOM 0 H SER A 37 -7.832 -12.260 4.471 1.00 0.00 H new ATOM 0 HA SER A 37 -9.774 -10.233 5.184 1.00 0.00 H new ATOM 0 HB2 SER A 37 -11.024 -12.486 5.177 1.00 0.00 H new ATOM 0 HB3 SER A 37 -9.968 -12.977 6.487 1.00 0.00 H new ATOM 0 HG SER A 37 -11.948 -12.048 7.256 1.00 0.00 H new ATOM 550 N THR A 38 -8.736 -10.338 7.665 1.00 0.00 N ATOM 551 CA THR A 38 -7.848 -10.032 8.779 1.00 0.00 C ATOM 552 C THR A 38 -6.959 -11.224 9.116 1.00 0.00 C ATOM 553 O THR A 38 -5.743 -11.087 9.242 1.00 0.00 O ATOM 554 CB THR A 38 -8.642 -9.626 10.036 1.00 0.00 C ATOM 555 OG1 THR A 38 -9.457 -8.484 9.752 1.00 0.00 O ATOM 556 CG2 THR A 38 -7.703 -9.312 11.191 1.00 0.00 C ATOM 0 H THR A 38 -9.707 -10.065 7.813 1.00 0.00 H new ATOM 0 HA THR A 38 -7.225 -9.194 8.466 1.00 0.00 H new ATOM 0 HB THR A 38 -9.278 -10.463 10.324 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.256 -8.154 8.851 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.286 -9.028 12.067 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.105 -10.193 11.423 1.00 0.00 H new ATOM 0 HG23 THR A 38 -7.044 -8.490 10.911 1.00 0.00 H new ATOM 564 N ALA A 39 -7.574 -12.393 9.261 1.00 0.00 N ATOM 565 CA ALA A 39 -6.838 -13.609 9.581 1.00 0.00 C ATOM 566 C ALA A 39 -5.493 -13.642 8.863 1.00 0.00 C ATOM 567 O ALA A 39 -4.496 -14.109 9.413 1.00 0.00 O ATOM 568 CB ALA A 39 -7.661 -14.836 9.218 1.00 0.00 C ATOM 0 H ALA A 39 -8.581 -12.523 9.162 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.648 -13.616 10.654 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -7.098 -15.737 9.463 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.595 -14.827 9.780 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -7.880 -14.824 8.150 1.00 0.00 H new ATOM 574 N GLU A 40 -5.473 -13.143 7.631 1.00 0.00 N ATOM 575 CA GLU A 40 -4.249 -13.117 6.838 1.00 0.00 C ATOM 576 C GLU A 40 -3.388 -11.912 7.205 1.00 0.00 C ATOM 577 O GLU A 40 -2.162 -12.007 7.270 1.00 0.00 O ATOM 578 CB GLU A 40 -4.584 -13.082 5.345 1.00 0.00 C ATOM 579 CG GLU A 40 -4.864 -14.452 4.752 1.00 0.00 C ATOM 580 CD GLU A 40 -5.950 -15.201 5.500 1.00 0.00 C ATOM 581 OE1 GLU A 40 -7.116 -14.754 5.456 1.00 0.00 O ATOM 582 OE2 GLU A 40 -5.635 -16.232 6.130 1.00 0.00 O ATOM 0 H GLU A 40 -6.289 -12.752 7.161 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.686 -14.024 7.056 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.454 -12.444 5.191 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -3.754 -12.625 4.806 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.159 -14.339 3.709 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -3.948 -15.042 4.762 1.00 0.00 H new ATOM 589 N LEU A 41 -4.038 -10.778 7.445 1.00 0.00 N ATOM 590 CA LEU A 41 -3.333 -9.553 7.806 1.00 0.00 C ATOM 591 C LEU A 41 -2.569 -9.730 9.114 1.00 0.00 C ATOM 592 O LEU A 41 -1.421 -9.301 9.238 1.00 0.00 O ATOM 593 CB LEU A 41 -4.320 -8.392 7.932 1.00 0.00 C ATOM 594 CG LEU A 41 -3.727 -6.989 7.797 1.00 0.00 C ATOM 595 CD1 LEU A 41 -3.194 -6.768 6.390 1.00 0.00 C ATOM 596 CD2 LEU A 41 -4.766 -5.934 8.148 1.00 0.00 C ATOM 0 H LEU A 41 -5.052 -10.682 7.396 1.00 0.00 H new ATOM 0 HA LEU A 41 -2.617 -9.329 7.016 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.092 -8.513 7.172 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.813 -8.464 8.901 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.896 -6.898 8.497 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.776 -5.764 6.313 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.417 -7.502 6.176 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.006 -6.879 5.672 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.326 -4.942 8.046 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.618 -6.024 7.474 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -5.099 -6.079 9.176 1.00 0.00 H new ATOM 608 N THR A 42 -3.211 -10.368 10.087 1.00 0.00 N ATOM 609 CA THR A 42 -2.592 -10.603 11.386 1.00 0.00 C ATOM 610 C THR A 42 -1.215 -11.238 11.231 1.00 0.00 C ATOM 611 O THR A 42 -0.324 -11.017 12.051 1.00 0.00 O ATOM 612 CB THR A 42 -3.468 -11.511 12.269 1.00 0.00 C ATOM 613 OG1 THR A 42 -4.760 -10.922 12.449 1.00 0.00 O ATOM 614 CG2 THR A 42 -2.815 -11.739 13.625 1.00 0.00 C ATOM 0 H THR A 42 -4.160 -10.732 10.000 1.00 0.00 H new ATOM 0 HA THR A 42 -2.488 -9.631 11.868 1.00 0.00 H new ATOM 0 HB THR A 42 -3.576 -12.473 11.768 1.00 0.00 H new ATOM 0 HG1 THR A 42 -5.311 -11.507 13.010 1.00 0.00 H new ATOM 0 HG21 THR A 42 -3.452 -12.383 14.232 1.00 0.00 H new ATOM 0 HG22 THR A 42 -1.844 -12.215 13.486 1.00 0.00 H new ATOM 0 HG23 THR A 42 -2.681 -10.782 14.130 1.00 0.00 H new ATOM 622 N SER A 43 -1.047 -12.027 10.174 1.00 0.00 N ATOM 623 CA SER A 43 0.221 -12.696 9.914 1.00 0.00 C ATOM 624 C SER A 43 1.084 -11.875 8.961 1.00 0.00 C ATOM 625 O SER A 43 2.296 -11.757 9.146 1.00 0.00 O ATOM 626 CB SER A 43 -0.023 -14.088 9.328 1.00 0.00 C ATOM 627 OG SER A 43 1.097 -14.931 9.532 1.00 0.00 O ATOM 0 H SER A 43 -1.774 -12.218 9.484 1.00 0.00 H new ATOM 0 HA SER A 43 0.751 -12.796 10.861 1.00 0.00 H new ATOM 0 HB2 SER A 43 -0.905 -14.531 9.791 1.00 0.00 H new ATOM 0 HB3 SER A 43 -0.230 -14.006 8.261 1.00 0.00 H new ATOM 0 HG SER A 43 0.915 -15.815 9.150 1.00 0.00 H new ATOM 633 N HIS A 44 0.450 -11.308 7.939 1.00 0.00 N ATOM 634 CA HIS A 44 1.158 -10.496 6.956 1.00 0.00 C ATOM 635 C HIS A 44 1.861 -9.320 7.627 1.00 0.00 C ATOM 636 O HIS A 44 3.047 -9.078 7.396 1.00 0.00 O ATOM 637 CB HIS A 44 0.187 -9.985 5.891 1.00 0.00 C ATOM 638 CG HIS A 44 0.799 -8.994 4.949 1.00 0.00 C ATOM 639 ND1 HIS A 44 1.406 -9.356 3.765 1.00 0.00 N ATOM 640 CD2 HIS A 44 0.893 -7.646 5.021 1.00 0.00 C ATOM 641 CE1 HIS A 44 1.849 -8.274 3.150 1.00 0.00 C ATOM 642 NE2 HIS A 44 1.550 -7.223 3.891 1.00 0.00 N ATOM 0 H HIS A 44 -0.552 -11.396 7.770 1.00 0.00 H new ATOM 0 HA HIS A 44 1.912 -11.122 6.479 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -0.191 -10.832 5.319 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.670 -9.525 6.383 1.00 0.00 H new ATOM 0 HD2 HIS A 44 0.521 -7.019 5.818 1.00 0.00 H new ATOM 0 HE1 HIS A 44 2.367 -8.253 2.203 1.00 0.00 H new ATOM 0 HE2 HIS A 44 1.771 -6.254 3.662 1.00 0.00 H new ATOM 650 N LEU A 45 1.124 -8.592 8.457 1.00 0.00 N ATOM 651 CA LEU A 45 1.676 -7.440 9.162 1.00 0.00 C ATOM 652 C LEU A 45 2.956 -7.817 9.902 1.00 0.00 C ATOM 653 O LEU A 45 3.944 -7.086 9.864 1.00 0.00 O ATOM 654 CB LEU A 45 0.649 -6.880 10.147 1.00 0.00 C ATOM 655 CG LEU A 45 -0.281 -5.795 9.603 1.00 0.00 C ATOM 656 CD1 LEU A 45 -1.254 -5.338 10.678 1.00 0.00 C ATOM 657 CD2 LEU A 45 0.524 -4.617 9.074 1.00 0.00 C ATOM 0 H LEU A 45 0.142 -8.779 8.659 1.00 0.00 H new ATOM 0 HA LEU A 45 1.917 -6.674 8.424 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.037 -7.705 10.512 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.183 -6.475 11.007 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.855 -6.216 8.778 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.908 -4.566 10.273 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.855 -6.185 11.009 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.698 -4.935 11.524 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.155 -3.855 8.691 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.125 -4.196 9.880 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.179 -4.955 8.271 1.00 0.00 H new ATOM 669 N ASN A 46 2.929 -8.964 10.573 1.00 0.00 N ATOM 670 CA ASN A 46 4.087 -9.439 11.321 1.00 0.00 C ATOM 671 C ASN A 46 5.351 -9.368 10.469 1.00 0.00 C ATOM 672 O ASN A 46 6.429 -9.041 10.966 1.00 0.00 O ATOM 673 CB ASN A 46 3.859 -10.875 11.797 1.00 0.00 C ATOM 674 CG ASN A 46 3.151 -10.935 13.136 1.00 0.00 C ATOM 675 OD1 ASN A 46 2.000 -10.280 13.226 1.00 0.00 O flip ATOM 676 ND2 ASN A 46 3.635 -11.563 14.079 1.00 0.00 N flip ATOM 0 H ASN A 46 2.118 -9.581 10.614 1.00 0.00 H new ATOM 0 HA ASN A 46 4.218 -8.793 12.189 1.00 0.00 H new ATOM 0 HB2 ASN A 46 3.270 -11.412 11.053 1.00 0.00 H new ATOM 0 HB3 ASN A 46 4.819 -11.386 11.873 1.00 0.00 H new ATOM 0 HD21 ASN A 46 4.523 -12.052 13.964 1.00 0.00 H new ATOM 0 HD22 ASN A 46 3.148 -11.594 14.975 1.00 0.00 H new ATOM 683 N ILE A 47 5.210 -9.675 9.184 1.00 0.00 N ATOM 684 CA ILE A 47 6.339 -9.644 8.263 1.00 0.00 C ATOM 685 C ILE A 47 7.057 -8.300 8.319 1.00 0.00 C ATOM 686 O ILE A 47 8.267 -8.221 8.102 1.00 0.00 O ATOM 687 CB ILE A 47 5.892 -9.915 6.815 1.00 0.00 C ATOM 688 CG1 ILE A 47 5.236 -11.294 6.709 1.00 0.00 C ATOM 689 CG2 ILE A 47 7.077 -9.812 5.866 1.00 0.00 C ATOM 690 CD1 ILE A 47 4.464 -11.499 5.425 1.00 0.00 C ATOM 0 H ILE A 47 4.325 -9.948 8.757 1.00 0.00 H new ATOM 0 HA ILE A 47 7.024 -10.432 8.576 1.00 0.00 H new ATOM 0 HB ILE A 47 5.157 -9.161 6.531 1.00 0.00 H new ATOM 0 HG12 ILE A 47 6.007 -12.061 6.786 1.00 0.00 H new ATOM 0 HG13 ILE A 47 4.562 -11.433 7.555 1.00 0.00 H new ATOM 0 HG21 ILE A 47 6.744 -10.006 4.846 1.00 0.00 H new ATOM 0 HG22 ILE A 47 7.504 -8.811 5.924 1.00 0.00 H new ATOM 0 HG23 ILE A 47 7.833 -10.545 6.147 1.00 0.00 H new ATOM 0 HD11 ILE A 47 4.027 -12.497 5.419 1.00 0.00 H new ATOM 0 HD12 ILE A 47 3.671 -10.755 5.355 1.00 0.00 H new ATOM 0 HD13 ILE A 47 5.138 -11.393 4.575 1.00 0.00 H new ATOM 702 N HIS A 48 6.305 -7.245 8.613 1.00 0.00 N ATOM 703 CA HIS A 48 6.870 -5.903 8.700 1.00 0.00 C ATOM 704 C HIS A 48 7.534 -5.680 10.055 1.00 0.00 C ATOM 705 O HIS A 48 8.709 -5.324 10.130 1.00 0.00 O ATOM 706 CB HIS A 48 5.782 -4.853 8.472 1.00 0.00 C ATOM 707 CG HIS A 48 5.231 -4.853 7.080 1.00 0.00 C ATOM 708 ND1 HIS A 48 6.024 -4.968 5.957 1.00 0.00 N ATOM 709 CD2 HIS A 48 3.958 -4.752 6.631 1.00 0.00 C ATOM 710 CE1 HIS A 48 5.262 -4.937 4.878 1.00 0.00 C ATOM 711 NE2 HIS A 48 4.004 -4.807 5.260 1.00 0.00 N ATOM 0 H HIS A 48 5.303 -7.293 8.795 1.00 0.00 H new ATOM 0 HA HIS A 48 7.628 -5.803 7.923 1.00 0.00 H new ATOM 0 HB2 HIS A 48 4.968 -5.027 9.176 1.00 0.00 H new ATOM 0 HB3 HIS A 48 6.189 -3.866 8.693 1.00 0.00 H new ATOM 0 HD2 HIS A 48 3.071 -4.648 7.238 1.00 0.00 H new ATOM 0 HE1 HIS A 48 5.609 -5.006 3.857 1.00 0.00 H new ATOM 0 HE2 HIS A 48 3.198 -4.756 4.637 1.00 0.00 H new