USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=11 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 29 LYS NZ :NH3+ -153:sc= 0.0853 (180deg=0) USER MOD Set 1.2: A 30 HIS : no HD1:sc=-0.00361 X(o=0.082,f=-0.032) USER MOD Set 2.1: A 28 CYS SG : rot 163:sc= -0.303 USER MOD Set 2.2: A 31 CYS SG : rot -45:sc= -1.06 USER MOD Set 2.3: A 44 HIS : no HE2:sc= 0.153 K(o=-1.3,f=-2.4) USER MOD Set 2.4: A 48 HIS : no HD1:sc= -0.086 K(o=-1.3,f=-2.2) USER MOD Set 3.1: A 26 TYR OH : rot 142:sc= 0.0132 USER MOD Set 3.2: A 38 THR OG1 : rot -9:sc= 0.711 USER MOD Single : A 27 GLN : amide:sc= -0.0473 X(o=-0.047,f=0) USER MOD Single : A 33 SER OG : rot 37:sc= 0.00264 USER MOD Single : A 34 LYS NZ :NH3+ -128:sc= 0 (180deg=-0.655) USER MOD Single : A 36 GLN : amide:sc= 0.31 K(o=0.31,f=-6.7!) USER MOD Single : A 37 SER OG : rot 180:sc= -0.0244 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= -0.265 K(o=-0.27,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 361 N TYR A 26 -8.371 -7.198 1.805 1.00 0.00 N ATOM 362 CA TYR A 26 -7.803 -6.190 2.693 1.00 0.00 C ATOM 363 C TYR A 26 -6.623 -5.485 2.033 1.00 0.00 C ATOM 364 O TYR A 26 -5.672 -6.127 1.588 1.00 0.00 O ATOM 365 CB TYR A 26 -7.358 -6.832 4.008 1.00 0.00 C ATOM 366 CG TYR A 26 -8.503 -7.174 4.934 1.00 0.00 C ATOM 367 CD1 TYR A 26 -9.638 -7.819 4.458 1.00 0.00 C ATOM 368 CD2 TYR A 26 -8.451 -6.851 6.285 1.00 0.00 C ATOM 369 CE1 TYR A 26 -10.687 -8.133 5.300 1.00 0.00 C ATOM 370 CE2 TYR A 26 -9.495 -7.162 7.134 1.00 0.00 C ATOM 371 CZ TYR A 26 -10.611 -7.803 6.637 1.00 0.00 C ATOM 372 OH TYR A 26 -11.654 -8.113 7.480 1.00 0.00 O ATOM 0 HA TYR A 26 -8.575 -5.449 2.901 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -6.797 -7.740 3.787 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -6.677 -6.153 4.522 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.701 -8.079 3.412 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -7.579 -6.348 6.677 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -11.562 -8.634 4.913 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -9.438 -6.905 8.181 1.00 0.00 H new ATOM 0 HH TYR A 26 -11.299 -8.395 8.349 1.00 0.00 H new ATOM 382 N GLN A 27 -6.692 -4.159 1.975 1.00 0.00 N ATOM 383 CA GLN A 27 -5.629 -3.365 1.370 1.00 0.00 C ATOM 384 C GLN A 27 -4.636 -2.889 2.425 1.00 0.00 C ATOM 385 O GLN A 27 -4.922 -1.971 3.194 1.00 0.00 O ATOM 386 CB GLN A 27 -6.220 -2.163 0.630 1.00 0.00 C ATOM 387 CG GLN A 27 -6.522 -2.438 -0.834 1.00 0.00 C ATOM 388 CD GLN A 27 -5.382 -2.040 -1.750 1.00 0.00 C ATOM 389 OE1 GLN A 27 -5.561 -1.245 -2.674 1.00 0.00 O ATOM 390 NE2 GLN A 27 -4.200 -2.590 -1.499 1.00 0.00 N ATOM 0 H GLN A 27 -7.472 -3.612 2.339 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.099 -3.997 0.658 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.138 -1.855 1.130 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.524 -1.327 0.698 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.734 -3.499 -0.964 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.422 -1.895 -1.123 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.096 -3.244 -0.723 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.396 -2.359 -2.082 1.00 0.00 H new ATOM 399 N CYS A 28 -3.467 -3.521 2.457 1.00 0.00 N ATOM 400 CA CYS A 28 -2.431 -3.164 3.419 1.00 0.00 C ATOM 401 C CYS A 28 -2.011 -1.706 3.250 1.00 0.00 C ATOM 402 O CYS A 28 -1.887 -1.210 2.130 1.00 0.00 O ATOM 403 CB CYS A 28 -1.216 -4.078 3.253 1.00 0.00 C ATOM 404 SG CYS A 28 -0.032 -4.000 4.636 1.00 0.00 S ATOM 0 H CYS A 28 -3.214 -4.283 1.828 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.840 -3.292 4.421 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.561 -5.106 3.141 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.699 -3.813 2.331 1.00 0.00 H new ATOM 0 HG CYS A 28 0.748 -5.039 4.599 1.00 0.00 H new ATOM 409 N LYS A 29 -1.793 -1.026 4.370 1.00 0.00 N ATOM 410 CA LYS A 29 -1.386 0.374 4.348 1.00 0.00 C ATOM 411 C LYS A 29 0.125 0.504 4.519 1.00 0.00 C ATOM 412 O LYS A 29 0.617 1.505 5.040 1.00 0.00 O ATOM 413 CB LYS A 29 -2.103 1.153 5.453 1.00 0.00 C ATOM 414 CG LYS A 29 -1.807 0.637 6.851 1.00 0.00 C ATOM 415 CD LYS A 29 -0.595 1.326 7.454 1.00 0.00 C ATOM 416 CE LYS A 29 -0.647 1.316 8.974 1.00 0.00 C ATOM 417 NZ LYS A 29 0.598 1.868 9.576 1.00 0.00 N ATOM 0 H LYS A 29 -1.891 -1.422 5.305 1.00 0.00 H new ATOM 0 HA LYS A 29 -1.662 0.791 3.380 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -1.813 2.202 5.393 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -3.178 1.109 5.278 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.674 0.799 7.491 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.634 -0.439 6.814 1.00 0.00 H new ATOM 0 HD2 LYS A 29 0.314 0.827 7.117 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -0.545 2.355 7.097 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -1.503 1.900 9.312 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -0.799 0.295 9.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 0.741 1.453 10.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 1.410 1.636 8.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 0.514 2.901 9.662 1.00 0.00 H new ATOM 431 N HIS A 30 0.856 -0.514 4.075 1.00 0.00 N ATOM 432 CA HIS A 30 2.311 -0.512 4.177 1.00 0.00 C ATOM 433 C HIS A 30 2.950 -0.845 2.832 1.00 0.00 C ATOM 434 O HIS A 30 3.952 -0.244 2.444 1.00 0.00 O ATOM 435 CB HIS A 30 2.770 -1.515 5.236 1.00 0.00 C ATOM 436 CG HIS A 30 2.865 -0.933 6.612 1.00 0.00 C ATOM 437 ND1 HIS A 30 2.255 -1.498 7.712 1.00 0.00 N ATOM 438 CD2 HIS A 30 3.505 0.171 7.064 1.00 0.00 C ATOM 439 CE1 HIS A 30 2.515 -0.766 8.781 1.00 0.00 C ATOM 440 NE2 HIS A 30 3.271 0.253 8.415 1.00 0.00 N ATOM 0 H HIS A 30 0.465 -1.350 3.641 1.00 0.00 H new ATOM 0 HA HIS A 30 2.629 0.488 4.473 1.00 0.00 H new ATOM 0 HB2 HIS A 30 2.076 -2.355 5.253 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.744 -1.912 4.950 1.00 0.00 H new ATOM 0 HD2 HIS A 30 4.091 0.859 6.472 1.00 0.00 H new ATOM 0 HE1 HIS A 30 2.168 -0.967 9.784 1.00 0.00 H new ATOM 0 HE2 HIS A 30 3.624 0.982 9.035 1.00 0.00 H new ATOM 448 N CYS A 31 2.365 -1.807 2.126 1.00 0.00 N ATOM 449 CA CYS A 31 2.877 -2.221 0.826 1.00 0.00 C ATOM 450 C CYS A 31 1.783 -2.156 -0.236 1.00 0.00 C ATOM 451 O CYS A 31 2.051 -2.306 -1.428 1.00 0.00 O ATOM 452 CB CYS A 31 3.441 -3.641 0.906 1.00 0.00 C ATOM 453 SG CYS A 31 2.239 -4.888 1.469 1.00 0.00 S ATOM 0 H CYS A 31 1.535 -2.315 2.433 1.00 0.00 H new ATOM 0 HA CYS A 31 3.675 -1.535 0.543 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.813 -3.929 -0.077 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.295 -3.644 1.583 1.00 0.00 H new ATOM 0 HG CYS A 31 1.579 -4.425 2.489 1.00 0.00 H new ATOM 458 N ASP A 32 0.551 -1.930 0.206 1.00 0.00 N ATOM 459 CA ASP A 32 -0.585 -1.843 -0.705 1.00 0.00 C ATOM 460 C ASP A 32 -0.894 -3.205 -1.319 1.00 0.00 C ATOM 461 O ASP A 32 -1.088 -3.322 -2.529 1.00 0.00 O ATOM 462 CB ASP A 32 -0.302 -0.824 -1.811 1.00 0.00 C ATOM 463 CG ASP A 32 -1.535 -0.504 -2.632 1.00 0.00 C ATOM 464 OD1 ASP A 32 -2.391 0.262 -2.143 1.00 0.00 O ATOM 465 OD2 ASP A 32 -1.645 -1.020 -3.764 1.00 0.00 O ATOM 0 H ASP A 32 0.313 -1.804 1.190 1.00 0.00 H new ATOM 0 HA ASP A 32 -1.454 -1.516 -0.134 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.083 0.094 -1.366 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.477 -1.211 -2.467 1.00 0.00 H new ATOM 470 N SER A 33 -0.938 -4.232 -0.476 1.00 0.00 N ATOM 471 CA SER A 33 -1.219 -5.587 -0.936 1.00 0.00 C ATOM 472 C SER A 33 -2.698 -5.921 -0.769 1.00 0.00 C ATOM 473 O SER A 33 -3.500 -5.069 -0.385 1.00 0.00 O ATOM 474 CB SER A 33 -0.366 -6.597 -0.166 1.00 0.00 C ATOM 475 OG SER A 33 -0.436 -7.881 -0.761 1.00 0.00 O ATOM 0 H SER A 33 -0.783 -4.151 0.529 1.00 0.00 H new ATOM 0 HA SER A 33 -0.969 -5.644 -1.995 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.670 -6.260 -0.142 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.707 -6.653 0.868 1.00 0.00 H new ATOM 0 HG SER A 33 -0.472 -7.788 -1.736 1.00 0.00 H new ATOM 481 N LYS A 34 -3.053 -7.168 -1.060 1.00 0.00 N ATOM 482 CA LYS A 34 -4.435 -7.619 -0.942 1.00 0.00 C ATOM 483 C LYS A 34 -4.510 -8.956 -0.212 1.00 0.00 C ATOM 484 O LYS A 34 -3.884 -9.934 -0.620 1.00 0.00 O ATOM 485 CB LYS A 34 -5.072 -7.745 -2.328 1.00 0.00 C ATOM 486 CG LYS A 34 -5.671 -6.448 -2.842 1.00 0.00 C ATOM 487 CD LYS A 34 -6.568 -6.687 -4.045 1.00 0.00 C ATOM 488 CE LYS A 34 -5.755 -6.912 -5.311 1.00 0.00 C ATOM 489 NZ LYS A 34 -5.443 -8.353 -5.522 1.00 0.00 N ATOM 0 H LYS A 34 -2.402 -7.885 -1.380 1.00 0.00 H new ATOM 0 HA LYS A 34 -4.985 -6.878 -0.363 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -4.318 -8.093 -3.035 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -5.851 -8.506 -2.293 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -6.245 -5.971 -2.048 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -4.871 -5.759 -3.114 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -7.203 -7.554 -3.860 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -7.229 -5.831 -4.183 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -6.307 -6.531 -6.170 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.826 -6.344 -5.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -4.421 -8.468 -5.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.733 -8.897 -4.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.958 -8.701 -6.356 1.00 0.00 H new ATOM 503 N LEU A 35 -5.282 -8.991 0.869 1.00 0.00 N ATOM 504 CA LEU A 35 -5.441 -10.209 1.656 1.00 0.00 C ATOM 505 C LEU A 35 -6.907 -10.624 1.727 1.00 0.00 C ATOM 506 O LEU A 35 -7.803 -9.815 1.485 1.00 0.00 O ATOM 507 CB LEU A 35 -4.888 -10.004 3.067 1.00 0.00 C ATOM 508 CG LEU A 35 -3.368 -10.084 3.211 1.00 0.00 C ATOM 509 CD1 LEU A 35 -2.689 -9.148 2.223 1.00 0.00 C ATOM 510 CD2 LEU A 35 -2.949 -9.754 4.636 1.00 0.00 C ATOM 0 H LEU A 35 -5.807 -8.190 1.220 1.00 0.00 H new ATOM 0 HA LEU A 35 -4.881 -11.005 1.165 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -5.216 -9.028 3.426 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -5.335 -10.751 3.723 1.00 0.00 H new ATOM 0 HG LEU A 35 -3.054 -11.104 2.989 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.608 -9.218 2.340 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -2.963 -9.431 1.207 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -3.009 -8.124 2.414 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -1.864 -9.816 4.720 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -3.275 -8.745 4.887 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -3.407 -10.465 5.324 1.00 0.00 H new ATOM 522 N GLN A 36 -7.144 -11.888 2.062 1.00 0.00 N ATOM 523 CA GLN A 36 -8.502 -12.409 2.167 1.00 0.00 C ATOM 524 C GLN A 36 -9.259 -11.731 3.304 1.00 0.00 C ATOM 525 O GLN A 36 -10.300 -11.111 3.087 1.00 0.00 O ATOM 526 CB GLN A 36 -8.474 -13.922 2.388 1.00 0.00 C ATOM 527 CG GLN A 36 -8.225 -14.718 1.117 1.00 0.00 C ATOM 528 CD GLN A 36 -6.749 -14.927 0.839 1.00 0.00 C ATOM 529 OE1 GLN A 36 -5.894 -14.285 1.449 1.00 0.00 O ATOM 530 NE2 GLN A 36 -6.442 -15.829 -0.085 1.00 0.00 N ATOM 0 H GLN A 36 -6.414 -12.570 2.265 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.020 -12.195 1.232 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -7.697 -14.160 3.114 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -9.423 -14.235 2.823 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -8.716 -15.688 1.198 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -8.680 -14.199 0.273 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -7.183 -16.339 -0.566 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -5.465 -16.013 -0.314 1.00 0.00 H new ATOM 539 N SER A 37 -8.729 -11.853 4.517 1.00 0.00 N ATOM 540 CA SER A 37 -9.357 -11.255 5.689 1.00 0.00 C ATOM 541 C SER A 37 -8.325 -10.979 6.778 1.00 0.00 C ATOM 542 O SER A 37 -7.157 -11.349 6.651 1.00 0.00 O ATOM 543 CB SER A 37 -10.453 -12.175 6.231 1.00 0.00 C ATOM 544 OG SER A 37 -11.499 -12.333 5.288 1.00 0.00 O ATOM 0 H SER A 37 -7.866 -12.361 4.714 1.00 0.00 H new ATOM 0 HA SER A 37 -9.803 -10.307 5.388 1.00 0.00 H new ATOM 0 HB2 SER A 37 -10.028 -13.149 6.473 1.00 0.00 H new ATOM 0 HB3 SER A 37 -10.853 -11.762 7.157 1.00 0.00 H new ATOM 0 HG SER A 37 -12.186 -12.926 5.658 1.00 0.00 H new ATOM 550 N THR A 38 -8.763 -10.326 7.849 1.00 0.00 N ATOM 551 CA THR A 38 -7.879 -9.998 8.960 1.00 0.00 C ATOM 552 C THR A 38 -6.963 -11.169 9.297 1.00 0.00 C ATOM 553 O THR A 38 -5.749 -11.006 9.415 1.00 0.00 O ATOM 554 CB THR A 38 -8.677 -9.607 10.218 1.00 0.00 C ATOM 555 OG1 THR A 38 -9.661 -8.621 9.886 1.00 0.00 O ATOM 556 CG2 THR A 38 -7.754 -9.067 11.299 1.00 0.00 C ATOM 0 H THR A 38 -9.726 -10.013 7.971 1.00 0.00 H new ATOM 0 HA THR A 38 -7.276 -9.147 8.643 1.00 0.00 H new ATOM 0 HB THR A 38 -9.172 -10.500 10.600 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.510 -8.303 8.972 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.341 -8.798 12.177 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.025 -9.831 11.570 1.00 0.00 H new ATOM 0 HG23 THR A 38 -7.234 -8.185 10.926 1.00 0.00 H new ATOM 564 N ALA A 39 -7.552 -12.350 9.451 1.00 0.00 N ATOM 565 CA ALA A 39 -6.788 -13.549 9.772 1.00 0.00 C ATOM 566 C ALA A 39 -5.466 -13.578 9.013 1.00 0.00 C ATOM 567 O ALA A 39 -4.439 -13.986 9.553 1.00 0.00 O ATOM 568 CB ALA A 39 -7.605 -14.795 9.460 1.00 0.00 C ATOM 0 H ALA A 39 -8.556 -12.502 9.359 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.564 -13.532 10.839 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -7.022 -15.683 9.705 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.520 -14.787 10.052 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -7.858 -14.808 8.400 1.00 0.00 H new ATOM 574 N GLU A 40 -5.501 -13.142 7.757 1.00 0.00 N ATOM 575 CA GLU A 40 -4.304 -13.119 6.924 1.00 0.00 C ATOM 576 C GLU A 40 -3.432 -11.912 7.257 1.00 0.00 C ATOM 577 O GLU A 40 -2.205 -12.014 7.309 1.00 0.00 O ATOM 578 CB GLU A 40 -4.688 -13.092 5.443 1.00 0.00 C ATOM 579 CG GLU A 40 -5.083 -14.452 4.891 1.00 0.00 C ATOM 580 CD GLU A 40 -6.266 -15.056 5.622 1.00 0.00 C ATOM 581 OE1 GLU A 40 -7.415 -14.711 5.277 1.00 0.00 O ATOM 582 OE2 GLU A 40 -6.042 -15.874 6.539 1.00 0.00 O ATOM 0 H GLU A 40 -6.344 -12.801 7.295 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.733 -14.025 7.128 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.517 -12.398 5.304 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -3.848 -12.705 4.866 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.326 -14.354 3.833 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.232 -15.130 4.961 1.00 0.00 H new ATOM 589 N LEU A 41 -4.073 -10.771 7.481 1.00 0.00 N ATOM 590 CA LEU A 41 -3.357 -9.543 7.809 1.00 0.00 C ATOM 591 C LEU A 41 -2.524 -9.719 9.075 1.00 0.00 C ATOM 592 O LEU A 41 -1.355 -9.333 9.121 1.00 0.00 O ATOM 593 CB LEU A 41 -4.342 -8.387 7.990 1.00 0.00 C ATOM 594 CG LEU A 41 -3.772 -6.982 7.795 1.00 0.00 C ATOM 595 CD1 LEU A 41 -3.197 -6.828 6.396 1.00 0.00 C ATOM 596 CD2 LEU A 41 -4.843 -5.931 8.052 1.00 0.00 C ATOM 0 H LEU A 41 -5.087 -10.670 7.442 1.00 0.00 H new ATOM 0 HA LEU A 41 -2.684 -9.313 6.983 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.165 -8.524 7.288 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.765 -8.450 8.993 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.967 -6.835 8.515 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.796 -5.822 6.276 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.400 -7.556 6.248 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.983 -6.996 5.659 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.419 -4.937 7.909 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.670 -6.077 7.357 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -5.208 -6.026 9.075 1.00 0.00 H new ATOM 608 N THR A 42 -3.132 -10.307 10.100 1.00 0.00 N ATOM 609 CA THR A 42 -2.447 -10.536 11.366 1.00 0.00 C ATOM 610 C THR A 42 -1.110 -11.236 11.149 1.00 0.00 C ATOM 611 O THR A 42 -0.150 -11.000 11.882 1.00 0.00 O ATOM 612 CB THR A 42 -3.307 -11.382 12.325 1.00 0.00 C ATOM 613 OG1 THR A 42 -4.552 -10.722 12.578 1.00 0.00 O ATOM 614 CG2 THR A 42 -2.577 -11.621 13.638 1.00 0.00 C ATOM 0 H THR A 42 -4.098 -10.634 10.078 1.00 0.00 H new ATOM 0 HA THR A 42 -2.273 -9.557 11.813 1.00 0.00 H new ATOM 0 HB THR A 42 -3.497 -12.346 11.853 1.00 0.00 H new ATOM 0 HG1 THR A 42 -5.093 -11.267 13.187 1.00 0.00 H new ATOM 0 HG21 THR A 42 -3.203 -12.220 14.299 1.00 0.00 H new ATOM 0 HG22 THR A 42 -1.644 -12.150 13.444 1.00 0.00 H new ATOM 0 HG23 THR A 42 -2.360 -10.664 14.113 1.00 0.00 H new ATOM 622 N SER A 43 -1.055 -12.096 10.137 1.00 0.00 N ATOM 623 CA SER A 43 0.164 -12.832 9.826 1.00 0.00 C ATOM 624 C SER A 43 1.042 -12.045 8.857 1.00 0.00 C ATOM 625 O SER A 43 2.268 -12.051 8.968 1.00 0.00 O ATOM 626 CB SER A 43 -0.178 -14.198 9.227 1.00 0.00 C ATOM 627 OG SER A 43 0.840 -15.145 9.502 1.00 0.00 O ATOM 0 H SER A 43 -1.840 -12.300 9.519 1.00 0.00 H new ATOM 0 HA SER A 43 0.717 -12.978 10.754 1.00 0.00 H new ATOM 0 HB2 SER A 43 -1.126 -14.550 9.634 1.00 0.00 H new ATOM 0 HB3 SER A 43 -0.309 -14.103 8.149 1.00 0.00 H new ATOM 0 HG SER A 43 0.597 -16.010 9.110 1.00 0.00 H new ATOM 633 N HIS A 44 0.404 -11.369 7.907 1.00 0.00 N ATOM 634 CA HIS A 44 1.125 -10.575 6.918 1.00 0.00 C ATOM 635 C HIS A 44 1.846 -9.405 7.581 1.00 0.00 C ATOM 636 O HIS A 44 3.070 -9.292 7.502 1.00 0.00 O ATOM 637 CB HIS A 44 0.163 -10.057 5.849 1.00 0.00 C ATOM 638 CG HIS A 44 0.758 -9.000 4.970 1.00 0.00 C ATOM 639 ND1 HIS A 44 1.776 -9.251 4.075 1.00 0.00 N ATOM 640 CD2 HIS A 44 0.470 -7.683 4.850 1.00 0.00 C ATOM 641 CE1 HIS A 44 2.091 -8.134 3.445 1.00 0.00 C ATOM 642 NE2 HIS A 44 1.312 -7.167 3.896 1.00 0.00 N ATOM 0 H HIS A 44 -0.610 -11.355 7.801 1.00 0.00 H new ATOM 0 HA HIS A 44 1.869 -11.217 6.446 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -0.163 -10.892 5.229 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.726 -9.655 6.336 1.00 0.00 H new ATOM 0 HD1 HIS A 44 2.217 -10.158 3.923 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.282 -7.139 5.402 1.00 0.00 H new ATOM 0 HE1 HIS A 44 2.856 -8.029 2.689 1.00 0.00 H new ATOM 650 N LEU A 45 1.080 -8.538 8.233 1.00 0.00 N ATOM 651 CA LEU A 45 1.646 -7.376 8.910 1.00 0.00 C ATOM 652 C LEU A 45 2.868 -7.766 9.734 1.00 0.00 C ATOM 653 O LEU A 45 3.916 -7.127 9.650 1.00 0.00 O ATOM 654 CB LEU A 45 0.596 -6.725 9.812 1.00 0.00 C ATOM 655 CG LEU A 45 -0.356 -5.740 9.131 1.00 0.00 C ATOM 656 CD1 LEU A 45 -1.399 -5.238 10.117 1.00 0.00 C ATOM 657 CD2 LEU A 45 0.420 -4.575 8.534 1.00 0.00 C ATOM 0 H LEU A 45 0.066 -8.617 8.308 1.00 0.00 H new ATOM 0 HA LEU A 45 1.958 -6.660 8.149 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.002 -7.514 10.272 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.112 -6.203 10.618 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.870 -6.261 8.323 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.067 -4.538 9.615 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.976 -6.081 10.498 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.903 -4.734 10.946 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.273 -3.884 8.054 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.961 -4.055 9.325 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.129 -4.950 7.796 1.00 0.00 H new ATOM 669 N ASN A 46 2.727 -8.822 10.529 1.00 0.00 N ATOM 670 CA ASN A 46 3.821 -9.300 11.367 1.00 0.00 C ATOM 671 C ASN A 46 5.150 -9.220 10.623 1.00 0.00 C ATOM 672 O ASN A 46 6.173 -8.846 11.198 1.00 0.00 O ATOM 673 CB ASN A 46 3.558 -10.740 11.813 1.00 0.00 C ATOM 674 CG ASN A 46 2.601 -10.816 12.986 1.00 0.00 C ATOM 675 OD1 ASN A 46 2.215 -9.795 13.555 1.00 0.00 O ATOM 676 ND2 ASN A 46 2.212 -12.032 13.354 1.00 0.00 N ATOM 0 H ASN A 46 1.866 -9.363 10.610 1.00 0.00 H new ATOM 0 HA ASN A 46 3.879 -8.660 12.247 1.00 0.00 H new ATOM 0 HB2 ASN A 46 3.149 -11.308 10.977 1.00 0.00 H new ATOM 0 HB3 ASN A 46 4.502 -11.211 12.087 1.00 0.00 H new ATOM 0 HD21 ASN A 46 1.568 -12.146 14.137 1.00 0.00 H new ATOM 0 HD22 ASN A 46 2.557 -12.851 12.854 1.00 0.00 H new ATOM 683 N ILE A 47 5.128 -9.574 9.343 1.00 0.00 N ATOM 684 CA ILE A 47 6.331 -9.542 8.521 1.00 0.00 C ATOM 685 C ILE A 47 7.023 -8.186 8.613 1.00 0.00 C ATOM 686 O ILE A 47 8.226 -8.106 8.867 1.00 0.00 O ATOM 687 CB ILE A 47 6.013 -9.843 7.045 1.00 0.00 C ATOM 688 CG1 ILE A 47 5.352 -11.217 6.913 1.00 0.00 C ATOM 689 CG2 ILE A 47 7.280 -9.777 6.205 1.00 0.00 C ATOM 690 CD1 ILE A 47 4.735 -11.463 5.554 1.00 0.00 C ATOM 0 H ILE A 47 4.290 -9.886 8.852 1.00 0.00 H new ATOM 0 HA ILE A 47 6.996 -10.315 8.906 1.00 0.00 H new ATOM 0 HB ILE A 47 5.317 -9.088 6.678 1.00 0.00 H new ATOM 0 HG12 ILE A 47 6.095 -11.989 7.111 1.00 0.00 H new ATOM 0 HG13 ILE A 47 4.580 -11.315 7.676 1.00 0.00 H new ATOM 0 HG21 ILE A 47 7.038 -9.992 5.164 1.00 0.00 H new ATOM 0 HG22 ILE A 47 7.713 -8.780 6.278 1.00 0.00 H new ATOM 0 HG23 ILE A 47 7.997 -10.512 6.570 1.00 0.00 H new ATOM 0 HD11 ILE A 47 4.285 -12.456 5.533 1.00 0.00 H new ATOM 0 HD12 ILE A 47 3.968 -10.713 5.361 1.00 0.00 H new ATOM 0 HD13 ILE A 47 5.507 -11.398 4.787 1.00 0.00 H new ATOM 702 N HIS A 48 6.255 -7.120 8.408 1.00 0.00 N ATOM 703 CA HIS A 48 6.794 -5.766 8.470 1.00 0.00 C ATOM 704 C HIS A 48 7.507 -5.526 9.797 1.00 0.00 C ATOM 705 O HIS A 48 8.696 -5.212 9.825 1.00 0.00 O ATOM 706 CB HIS A 48 5.675 -4.741 8.286 1.00 0.00 C ATOM 707 CG HIS A 48 5.111 -4.712 6.899 1.00 0.00 C ATOM 708 ND1 HIS A 48 5.867 -4.964 5.774 1.00 0.00 N ATOM 709 CD2 HIS A 48 3.856 -4.460 6.459 1.00 0.00 C ATOM 710 CE1 HIS A 48 5.102 -4.867 4.701 1.00 0.00 C ATOM 711 NE2 HIS A 48 3.877 -4.563 5.090 1.00 0.00 N ATOM 0 H HIS A 48 5.258 -7.168 8.198 1.00 0.00 H new ATOM 0 HA HIS A 48 7.518 -5.651 7.663 1.00 0.00 H new ATOM 0 HB2 HIS A 48 4.873 -4.960 8.991 1.00 0.00 H new ATOM 0 HB3 HIS A 48 6.056 -3.751 8.535 1.00 0.00 H new ATOM 0 HD2 HIS A 48 2.998 -4.222 7.071 1.00 0.00 H new ATOM 0 HE1 HIS A 48 5.424 -5.012 3.680 1.00 0.00 H new ATOM 0 HE2 HIS A 48 3.076 -4.427 4.473 1.00 0.00 H new