USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 410 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 Single : A 25 THR OG1 : rot 180:sc= -0.0185 USER MOD Single : A 28 GLN : amide:sc= -2.25 K(o=-2.2,f=-3) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -150:sc= -4.61! (180deg=-6.9!) USER MOD Single : A 44 GLN : amide:sc= -0.216 X(o=-0.22,f=-0.59) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 HIS :FLIP no HE2:sc= -5.16! C(o=-6.3!,f=-5.2!) USER MOD Single : A 53 GLN : amide:sc= -0.0104 X(o=-0.01,f=0) USER MOD Single : A 55 CYS SG : rot 180:sc= -1.33 USER MOD Single : A 58 THR OG1 : rot -171:sc= -0.179 USER MOD Single : A 63 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 66 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.00236) USER MOD Single : A 69 MET CE :methyl 166:sc= -7.91! (180deg=-8.77!) USER MOD Single : A 70 HIS : no HD1:sc= -1.53! C(o=-1.5!,f=-2.8!) USER MOD Single : A 71 ASN : amide:sc= -0.368 X(o=-0.37,f=-0.13) USER MOD Single : A 72 ASN : amide:sc= 0.317 K(o=0.32,f=-1.1) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 326 N THR A 25 3.490 -5.951 -1.339 1.00 0.00 N ATOM 327 CA THR A 25 2.775 -6.491 -0.195 1.00 0.00 C ATOM 328 C THR A 25 2.072 -5.370 0.573 1.00 0.00 C ATOM 329 O THR A 25 2.514 -4.223 0.546 1.00 0.00 O ATOM 330 CB THR A 25 3.772 -7.279 0.657 1.00 0.00 C ATOM 331 OG1 THR A 25 2.988 -7.778 1.737 1.00 0.00 O ATOM 332 CG2 THR A 25 4.806 -6.376 1.333 1.00 0.00 C ATOM 0 HA THR A 25 1.984 -7.172 -0.509 1.00 0.00 H new ATOM 0 HB THR A 25 4.283 -8.012 0.033 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.556 -8.303 2.338 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.489 -6.985 1.925 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.369 -5.835 0.573 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.298 -5.664 1.984 1.00 0.00 H new ATOM 340 N ALA A 26 0.989 -5.742 1.239 1.00 0.00 N ATOM 341 CA ALA A 26 0.220 -4.782 2.013 1.00 0.00 C ATOM 342 C ALA A 26 1.178 -3.827 2.728 1.00 0.00 C ATOM 343 O ALA A 26 1.096 -2.612 2.552 1.00 0.00 O ATOM 344 CB ALA A 26 -0.695 -5.527 2.987 1.00 0.00 C ATOM 0 H ALA A 26 0.626 -6.695 1.259 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.416 -4.184 1.360 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.272 -4.807 3.568 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.375 -6.170 2.428 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.091 -6.135 3.660 1.00 0.00 H new ATOM 350 N GLU A 27 2.064 -4.412 3.521 1.00 0.00 N ATOM 351 CA GLU A 27 3.036 -3.627 4.264 1.00 0.00 C ATOM 352 C GLU A 27 3.519 -2.445 3.422 1.00 0.00 C ATOM 353 O GLU A 27 3.409 -1.294 3.841 1.00 0.00 O ATOM 354 CB GLU A 27 4.212 -4.496 4.715 1.00 0.00 C ATOM 355 CG GLU A 27 4.583 -4.204 6.170 1.00 0.00 C ATOM 356 CD GLU A 27 3.369 -4.364 7.088 1.00 0.00 C ATOM 357 OE1 GLU A 27 2.716 -5.425 6.985 1.00 0.00 O ATOM 358 OE2 GLU A 27 3.123 -3.423 7.872 1.00 0.00 O ATOM 0 H GLU A 27 2.129 -5.420 3.665 1.00 0.00 H new ATOM 0 HA GLU A 27 2.551 -3.236 5.159 1.00 0.00 H new ATOM 0 HB2 GLU A 27 3.953 -5.549 4.606 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.073 -4.311 4.072 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.376 -4.880 6.489 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.975 -3.190 6.253 1.00 0.00 H new ATOM 365 N GLN A 28 4.044 -2.770 2.249 1.00 0.00 N ATOM 366 CA GLN A 28 4.544 -1.749 1.344 1.00 0.00 C ATOM 367 C GLN A 28 3.484 -0.667 1.127 1.00 0.00 C ATOM 368 O GLN A 28 3.729 0.509 1.393 1.00 0.00 O ATOM 369 CB GLN A 28 4.982 -2.363 0.013 1.00 0.00 C ATOM 370 CG GLN A 28 6.472 -2.122 -0.238 1.00 0.00 C ATOM 371 CD GLN A 28 6.919 -2.775 -1.548 1.00 0.00 C ATOM 372 OE1 GLN A 28 6.265 -2.682 -2.573 1.00 0.00 O ATOM 373 NE2 GLN A 28 8.068 -3.438 -1.456 1.00 0.00 N ATOM 0 H GLN A 28 4.134 -3.726 1.905 1.00 0.00 H new ATOM 0 HA GLN A 28 5.420 -1.286 1.798 1.00 0.00 H new ATOM 0 HB2 GLN A 28 4.779 -3.434 0.018 1.00 0.00 H new ATOM 0 HB3 GLN A 28 4.398 -1.932 -0.800 1.00 0.00 H new ATOM 0 HG2 GLN A 28 6.670 -1.051 -0.275 1.00 0.00 H new ATOM 0 HG3 GLN A 28 7.054 -2.525 0.591 1.00 0.00 H new ATOM 0 HE21 GLN A 28 8.565 -3.476 -0.566 1.00 0.00 H new ATOM 0 HE22 GLN A 28 8.452 -3.908 -2.275 1.00 0.00 H new ATOM 382 N LYS A 29 2.329 -1.103 0.646 1.00 0.00 N ATOM 383 CA LYS A 29 1.231 -0.186 0.390 1.00 0.00 C ATOM 384 C LYS A 29 0.994 0.678 1.631 1.00 0.00 C ATOM 385 O LYS A 29 0.947 1.903 1.538 1.00 0.00 O ATOM 386 CB LYS A 29 -0.010 -0.952 -0.072 1.00 0.00 C ATOM 387 CG LYS A 29 0.241 -1.645 -1.413 1.00 0.00 C ATOM 388 CD LYS A 29 0.458 -3.147 -1.222 1.00 0.00 C ATOM 389 CE LYS A 29 -0.744 -3.944 -1.733 1.00 0.00 C ATOM 390 NZ LYS A 29 -0.388 -4.686 -2.964 1.00 0.00 N ATOM 0 H LYS A 29 2.130 -2.079 0.427 1.00 0.00 H new ATOM 0 HA LYS A 29 1.482 0.491 -0.427 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.285 -1.693 0.679 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -0.852 -0.266 -0.165 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -0.607 -1.478 -2.077 1.00 0.00 H new ATOM 0 HG3 LYS A 29 1.115 -1.206 -1.895 1.00 0.00 H new ATOM 0 HD2 LYS A 29 1.358 -3.458 -1.753 1.00 0.00 H new ATOM 0 HD3 LYS A 29 0.620 -3.363 -0.166 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -1.079 -4.641 -0.965 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -1.576 -3.269 -1.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -1.215 -5.222 -3.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -0.090 -4.015 -3.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 0.391 -5.344 -2.760 1.00 0.00 H new ATOM 404 N GLU A 30 0.851 0.004 2.763 1.00 0.00 N ATOM 405 CA GLU A 30 0.620 0.695 4.020 1.00 0.00 C ATOM 406 C GLU A 30 1.701 1.752 4.252 1.00 0.00 C ATOM 407 O GLU A 30 1.399 2.938 4.378 1.00 0.00 O ATOM 408 CB GLU A 30 0.561 -0.294 5.186 1.00 0.00 C ATOM 409 CG GLU A 30 -0.649 -1.221 5.058 1.00 0.00 C ATOM 410 CD GLU A 30 -0.975 -1.887 6.396 1.00 0.00 C ATOM 411 OE1 GLU A 30 -1.354 -1.139 7.324 1.00 0.00 O ATOM 412 OE2 GLU A 30 -0.837 -3.127 6.462 1.00 0.00 O ATOM 0 H GLU A 30 0.891 -1.013 2.836 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.345 1.198 3.963 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.476 -0.886 5.212 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.507 0.252 6.128 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.512 -0.652 4.711 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.448 -1.985 4.307 1.00 0.00 H new ATOM 419 N LYS A 31 2.940 1.284 4.301 1.00 0.00 N ATOM 420 CA LYS A 31 4.068 2.175 4.515 1.00 0.00 C ATOM 421 C LYS A 31 3.942 3.383 3.586 1.00 0.00 C ATOM 422 O LYS A 31 4.030 4.526 4.033 1.00 0.00 O ATOM 423 CB LYS A 31 5.387 1.415 4.361 1.00 0.00 C ATOM 424 CG LYS A 31 5.806 0.768 5.683 1.00 0.00 C ATOM 425 CD LYS A 31 5.921 -0.750 5.538 1.00 0.00 C ATOM 426 CE LYS A 31 7.385 -1.194 5.563 1.00 0.00 C ATOM 427 NZ LYS A 31 7.720 -1.803 6.869 1.00 0.00 N ATOM 0 H LYS A 31 3.187 0.300 4.196 1.00 0.00 H new ATOM 0 HA LYS A 31 4.064 2.557 5.536 1.00 0.00 H new ATOM 0 HB2 LYS A 31 5.281 0.648 3.594 1.00 0.00 H new ATOM 0 HB3 LYS A 31 6.167 2.098 4.023 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.762 1.179 6.006 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.077 1.009 6.457 1.00 0.00 H new ATOM 0 HD2 LYS A 31 5.375 -1.238 6.345 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.457 -1.066 4.603 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.567 -1.912 4.763 1.00 0.00 H new ATOM 0 HE3 LYS A 31 8.034 -0.338 5.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.717 -2.099 6.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 7.565 -1.107 7.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 7.113 -2.632 7.031 1.00 0.00 H new ATOM 441 N MET A 32 3.739 3.090 2.310 1.00 0.00 N ATOM 442 CA MET A 32 3.600 4.139 1.314 1.00 0.00 C ATOM 443 C MET A 32 2.430 5.065 1.652 1.00 0.00 C ATOM 444 O MET A 32 2.593 6.283 1.706 1.00 0.00 O ATOM 445 CB MET A 32 3.371 3.509 -0.062 1.00 0.00 C ATOM 446 CG MET A 32 4.581 2.676 -0.490 1.00 0.00 C ATOM 447 SD MET A 32 4.042 1.264 -1.442 1.00 0.00 S ATOM 448 CE MET A 32 4.552 1.778 -3.074 1.00 0.00 C ATOM 0 H MET A 32 3.667 2.141 1.943 1.00 0.00 H new ATOM 0 HA MET A 32 4.516 4.730 1.306 1.00 0.00 H new ATOM 0 HB2 MET A 32 2.482 2.879 -0.034 1.00 0.00 H new ATOM 0 HB3 MET A 32 3.184 4.291 -0.798 1.00 0.00 H new ATOM 0 HG2 MET A 32 5.262 3.286 -1.083 1.00 0.00 H new ATOM 0 HG3 MET A 32 5.134 2.343 0.389 1.00 0.00 H new ATOM 0 HE1 MET A 32 3.882 1.347 -3.817 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.517 2.865 -3.141 1.00 0.00 H new ATOM 0 HE3 MET A 32 5.570 1.436 -3.262 1.00 0.00 H new ATOM 458 N LEU A 33 1.276 4.452 1.872 1.00 0.00 N ATOM 459 CA LEU A 33 0.079 5.206 2.204 1.00 0.00 C ATOM 460 C LEU A 33 0.437 6.310 3.201 1.00 0.00 C ATOM 461 O LEU A 33 0.032 7.459 3.031 1.00 0.00 O ATOM 462 CB LEU A 33 -1.026 4.268 2.695 1.00 0.00 C ATOM 463 CG LEU A 33 -2.079 3.872 1.658 1.00 0.00 C ATOM 464 CD1 LEU A 33 -3.126 4.975 1.490 1.00 0.00 C ATOM 465 CD2 LEU A 33 -1.424 3.496 0.327 1.00 0.00 C ATOM 0 H LEU A 33 1.145 3.442 1.827 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.322 5.696 1.316 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.561 3.359 3.077 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.533 4.744 3.535 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.600 2.987 2.022 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -3.862 4.668 0.747 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -3.624 5.152 2.443 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -2.638 5.892 1.160 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -2.195 3.219 -0.392 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.861 4.348 -0.055 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.749 2.654 0.479 1.00 0.00 H new ATOM 477 N ALA A 34 1.192 5.922 4.218 1.00 0.00 N ATOM 478 CA ALA A 34 1.609 6.865 5.242 1.00 0.00 C ATOM 479 C ALA A 34 2.761 7.717 4.706 1.00 0.00 C ATOM 480 O ALA A 34 2.656 8.942 4.647 1.00 0.00 O ATOM 481 CB ALA A 34 1.990 6.103 6.513 1.00 0.00 C ATOM 0 H ALA A 34 1.526 4.968 4.355 1.00 0.00 H new ATOM 0 HA ALA A 34 0.792 7.539 5.498 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.303 6.810 7.281 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.129 5.537 6.870 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.810 5.418 6.295 1.00 0.00 H new ATOM 487 N PHE A 35 3.833 7.036 4.329 1.00 0.00 N ATOM 488 CA PHE A 35 5.003 7.716 3.799 1.00 0.00 C ATOM 489 C PHE A 35 4.598 8.897 2.914 1.00 0.00 C ATOM 490 O PHE A 35 5.137 9.993 3.051 1.00 0.00 O ATOM 491 CB PHE A 35 5.767 6.697 2.951 1.00 0.00 C ATOM 492 CG PHE A 35 7.187 7.131 2.586 1.00 0.00 C ATOM 493 CD1 PHE A 35 8.098 7.374 3.567 1.00 0.00 C ATOM 494 CD2 PHE A 35 7.540 7.275 1.281 1.00 0.00 C ATOM 495 CE1 PHE A 35 9.416 7.777 3.228 1.00 0.00 C ATOM 496 CE2 PHE A 35 8.859 7.678 0.942 1.00 0.00 C ATOM 497 CZ PHE A 35 9.769 7.921 1.923 1.00 0.00 C ATOM 0 H PHE A 35 3.916 6.021 4.380 1.00 0.00 H new ATOM 0 HA PHE A 35 5.611 8.102 4.617 1.00 0.00 H new ATOM 0 HB2 PHE A 35 5.815 5.752 3.492 1.00 0.00 H new ATOM 0 HB3 PHE A 35 5.208 6.511 2.034 1.00 0.00 H new ATOM 0 HD1 PHE A 35 7.818 7.260 4.604 1.00 0.00 H new ATOM 0 HD2 PHE A 35 6.817 7.083 0.502 1.00 0.00 H new ATOM 0 HE1 PHE A 35 10.139 7.969 4.007 1.00 0.00 H new ATOM 0 HE2 PHE A 35 9.139 7.791 -0.095 1.00 0.00 H new ATOM 0 HZ PHE A 35 10.772 8.228 1.665 1.00 0.00 H new ATOM 507 N ALA A 36 3.651 8.632 2.026 1.00 0.00 N ATOM 508 CA ALA A 36 3.167 9.659 1.119 1.00 0.00 C ATOM 509 C ALA A 36 2.445 10.743 1.922 1.00 0.00 C ATOM 510 O ALA A 36 2.775 11.923 1.816 1.00 0.00 O ATOM 511 CB ALA A 36 2.268 9.021 0.059 1.00 0.00 C ATOM 0 H ALA A 36 3.206 7.721 1.915 1.00 0.00 H new ATOM 0 HA ALA A 36 3.998 10.134 0.598 1.00 0.00 H new ATOM 0 HB1 ALA A 36 1.905 9.791 -0.621 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.837 8.280 -0.502 1.00 0.00 H new ATOM 0 HB3 ALA A 36 1.421 8.537 0.544 1.00 0.00 H new ATOM 517 N GLU A 37 1.472 10.303 2.706 1.00 0.00 N ATOM 518 CA GLU A 37 0.699 11.221 3.526 1.00 0.00 C ATOM 519 C GLU A 37 1.632 12.154 4.302 1.00 0.00 C ATOM 520 O GLU A 37 1.230 13.243 4.708 1.00 0.00 O ATOM 521 CB GLU A 37 -0.229 10.461 4.476 1.00 0.00 C ATOM 522 CG GLU A 37 -1.650 10.392 3.914 1.00 0.00 C ATOM 523 CD GLU A 37 -2.300 11.777 3.895 1.00 0.00 C ATOM 524 OE1 GLU A 37 -2.104 12.482 2.882 1.00 0.00 O ATOM 525 OE2 GLU A 37 -2.979 12.099 4.895 1.00 0.00 O ATOM 0 H GLU A 37 1.201 9.323 2.791 1.00 0.00 H new ATOM 0 HA GLU A 37 0.075 11.826 2.868 1.00 0.00 H new ATOM 0 HB2 GLU A 37 0.153 9.452 4.634 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -0.242 10.953 5.449 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -1.626 9.984 2.904 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.251 9.712 4.518 1.00 0.00 H new ATOM 532 N ARG A 38 2.861 11.692 4.483 1.00 0.00 N ATOM 533 CA ARG A 38 3.855 12.472 5.202 1.00 0.00 C ATOM 534 C ARG A 38 4.566 13.434 4.249 1.00 0.00 C ATOM 535 O ARG A 38 4.698 14.621 4.543 1.00 0.00 O ATOM 536 CB ARG A 38 4.891 11.563 5.867 1.00 0.00 C ATOM 537 CG ARG A 38 4.255 10.250 6.326 1.00 0.00 C ATOM 538 CD ARG A 38 4.693 9.896 7.748 1.00 0.00 C ATOM 539 NE ARG A 38 4.523 11.067 8.636 1.00 0.00 N ATOM 540 CZ ARG A 38 4.873 11.087 9.930 1.00 0.00 C ATOM 541 NH1 ARG A 38 5.414 9.998 10.494 1.00 0.00 N ATOM 542 NH2 ARG A 38 4.682 12.194 10.659 1.00 0.00 N ATOM 0 H ARG A 38 3.191 10.788 4.145 1.00 0.00 H new ATOM 0 HA ARG A 38 3.337 13.039 5.975 1.00 0.00 H new ATOM 0 HB2 ARG A 38 5.700 11.354 5.166 1.00 0.00 H new ATOM 0 HB3 ARG A 38 5.334 12.075 6.721 1.00 0.00 H new ATOM 0 HG2 ARG A 38 3.169 10.335 6.287 1.00 0.00 H new ATOM 0 HG3 ARG A 38 4.537 9.447 5.644 1.00 0.00 H new ATOM 0 HD2 ARG A 38 4.104 9.058 8.121 1.00 0.00 H new ATOM 0 HD3 ARG A 38 5.736 9.578 7.748 1.00 0.00 H new ATOM 0 HE ARG A 38 4.114 11.913 8.239 1.00 0.00 H new ATOM 0 HH11 ARG A 38 5.559 9.155 9.939 1.00 0.00 H new ATOM 0 HH12 ARG A 38 5.681 10.013 11.478 1.00 0.00 H new ATOM 0 HH21 ARG A 38 4.270 13.023 10.230 1.00 0.00 H new ATOM 0 HH22 ARG A 38 4.948 12.209 11.643 1.00 0.00 H new ATOM 556 N LEU A 39 5.007 12.886 3.126 1.00 0.00 N ATOM 557 CA LEU A 39 5.702 13.681 2.128 1.00 0.00 C ATOM 558 C LEU A 39 4.693 14.563 1.391 1.00 0.00 C ATOM 559 O LEU A 39 5.076 15.424 0.601 1.00 0.00 O ATOM 560 CB LEU A 39 6.523 12.780 1.203 1.00 0.00 C ATOM 561 CG LEU A 39 7.206 11.582 1.865 1.00 0.00 C ATOM 562 CD1 LEU A 39 6.931 10.294 1.087 1.00 0.00 C ATOM 563 CD2 LEU A 39 8.705 11.835 2.043 1.00 0.00 C ATOM 0 H LEU A 39 4.896 11.901 2.885 1.00 0.00 H new ATOM 0 HA LEU A 39 6.420 14.348 2.605 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.868 12.409 0.415 1.00 0.00 H new ATOM 0 HB3 LEU A 39 7.288 13.389 0.721 1.00 0.00 H new ATOM 0 HG LEU A 39 6.780 11.454 2.860 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.428 9.458 1.579 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.857 10.110 1.056 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.311 10.395 0.071 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.167 10.968 2.516 1.00 0.00 H new ATOM 0 HD22 LEU A 39 9.164 12.004 1.069 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.854 12.713 2.671 1.00 0.00 H new ATOM 575 N GLY A 40 3.422 14.317 1.675 1.00 0.00 N ATOM 576 CA GLY A 40 2.354 15.078 1.049 1.00 0.00 C ATOM 577 C GLY A 40 2.075 14.568 -0.366 1.00 0.00 C ATOM 578 O GLY A 40 1.553 15.304 -1.203 1.00 0.00 O ATOM 0 H GLY A 40 3.108 13.601 2.330 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.449 15.004 1.651 1.00 0.00 H new ATOM 0 HA3 GLY A 40 2.627 16.133 1.012 1.00 0.00 H new ATOM 582 N TRP A 41 2.434 13.313 -0.590 1.00 0.00 N ATOM 583 CA TRP A 41 2.228 12.696 -1.890 1.00 0.00 C ATOM 584 C TRP A 41 3.130 13.409 -2.899 1.00 0.00 C ATOM 585 O TRP A 41 2.841 13.420 -4.095 1.00 0.00 O ATOM 586 CB TRP A 41 0.750 12.726 -2.283 1.00 0.00 C ATOM 587 CG TRP A 41 -0.151 11.881 -1.381 1.00 0.00 C ATOM 588 CD1 TRP A 41 -0.950 12.297 -0.388 1.00 0.00 C ATOM 589 CD2 TRP A 41 -0.315 10.448 -1.429 1.00 0.00 C ATOM 590 NE1 TRP A 41 -1.613 11.242 0.204 1.00 0.00 N ATOM 591 CE2 TRP A 41 -1.215 10.082 -0.449 1.00 0.00 C ATOM 592 CE3 TRP A 41 0.277 9.492 -2.273 1.00 0.00 C ATOM 593 CZ2 TRP A 41 -1.603 8.756 -0.221 1.00 0.00 C ATOM 594 CZ3 TRP A 41 -0.120 8.172 -2.032 1.00 0.00 C ATOM 595 CH2 TRP A 41 -1.025 7.787 -1.050 1.00 0.00 C ATOM 0 H TRP A 41 2.866 12.706 0.106 1.00 0.00 H new ATOM 0 HA TRP A 41 2.500 11.641 -1.864 1.00 0.00 H new ATOM 0 HB2 TRP A 41 0.400 13.758 -2.264 1.00 0.00 H new ATOM 0 HB3 TRP A 41 0.651 12.375 -3.310 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -1.061 13.329 -0.089 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -2.274 11.302 0.979 1.00 0.00 H new ATOM 0 HE3 TRP A 41 0.983 9.756 -3.047 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -2.310 8.495 0.553 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 0.307 7.398 -2.653 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -1.281 6.745 -0.927 1.00 0.00 H new ATOM 606 N ARG A 42 4.204 13.987 -2.381 1.00 0.00 N ATOM 607 CA ARG A 42 5.149 14.700 -3.222 1.00 0.00 C ATOM 608 C ARG A 42 6.571 14.534 -2.682 1.00 0.00 C ATOM 609 O ARG A 42 6.818 14.753 -1.497 1.00 0.00 O ATOM 610 CB ARG A 42 4.809 16.190 -3.293 1.00 0.00 C ATOM 611 CG ARG A 42 4.883 16.836 -1.908 1.00 0.00 C ATOM 612 CD ARG A 42 4.487 18.312 -1.969 1.00 0.00 C ATOM 613 NE ARG A 42 4.482 18.892 -0.608 1.00 0.00 N ATOM 614 CZ ARG A 42 4.242 20.183 -0.342 1.00 0.00 C ATOM 615 NH1 ARG A 42 3.986 21.037 -1.343 1.00 0.00 N ATOM 616 NH2 ARG A 42 4.258 20.621 0.924 1.00 0.00 N ATOM 0 H ARG A 42 4.440 13.976 -1.389 1.00 0.00 H new ATOM 0 HA ARG A 42 5.085 14.276 -4.224 1.00 0.00 H new ATOM 0 HB2 ARG A 42 5.500 16.692 -3.970 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.808 16.319 -3.705 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.223 16.307 -1.220 1.00 0.00 H new ATOM 0 HG3 ARG A 42 5.895 16.743 -1.513 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.185 18.858 -2.603 1.00 0.00 H new ATOM 0 HD3 ARG A 42 3.500 18.414 -2.420 1.00 0.00 H new ATOM 0 HE ARG A 42 4.673 18.270 0.177 1.00 0.00 H new ATOM 0 HH11 ARG A 42 3.974 20.704 -2.307 1.00 0.00 H new ATOM 0 HH12 ARG A 42 3.803 22.020 -1.141 1.00 0.00 H new ATOM 0 HH21 ARG A 42 4.453 19.972 1.686 1.00 0.00 H new ATOM 0 HH22 ARG A 42 4.075 21.604 1.126 1.00 0.00 H new ATOM 630 N ILE A 43 7.469 14.148 -3.577 1.00 0.00 N ATOM 631 CA ILE A 43 8.859 13.950 -3.205 1.00 0.00 C ATOM 632 C ILE A 43 9.688 15.141 -3.691 1.00 0.00 C ATOM 633 O ILE A 43 9.692 15.455 -4.881 1.00 0.00 O ATOM 634 CB ILE A 43 9.364 12.600 -3.717 1.00 0.00 C ATOM 635 CG1 ILE A 43 8.557 11.448 -3.114 1.00 0.00 C ATOM 636 CG2 ILE A 43 10.865 12.443 -3.464 1.00 0.00 C ATOM 637 CD1 ILE A 43 8.590 10.220 -4.026 1.00 0.00 C ATOM 0 H ILE A 43 7.260 13.967 -4.559 1.00 0.00 H new ATOM 0 HA ILE A 43 8.961 13.912 -2.120 1.00 0.00 H new ATOM 0 HB ILE A 43 9.215 12.567 -4.796 1.00 0.00 H new ATOM 0 HG12 ILE A 43 8.961 11.190 -2.135 1.00 0.00 H new ATOM 0 HG13 ILE A 43 7.525 11.764 -2.960 1.00 0.00 H new ATOM 0 HG21 ILE A 43 11.198 11.475 -3.838 1.00 0.00 H new ATOM 0 HG22 ILE A 43 11.406 13.236 -3.980 1.00 0.00 H new ATOM 0 HG23 ILE A 43 11.062 12.506 -2.394 1.00 0.00 H new ATOM 0 HD11 ILE A 43 8.009 9.416 -3.574 1.00 0.00 H new ATOM 0 HD12 ILE A 43 8.163 10.476 -4.996 1.00 0.00 H new ATOM 0 HD13 ILE A 43 9.621 9.893 -4.158 1.00 0.00 H new ATOM 649 N GLN A 44 10.369 15.773 -2.746 1.00 0.00 N ATOM 650 CA GLN A 44 11.199 16.922 -3.064 1.00 0.00 C ATOM 651 C GLN A 44 12.680 16.559 -2.934 1.00 0.00 C ATOM 652 O GLN A 44 13.023 15.393 -2.747 1.00 0.00 O ATOM 653 CB GLN A 44 10.847 18.115 -2.173 1.00 0.00 C ATOM 654 CG GLN A 44 9.402 18.563 -2.402 1.00 0.00 C ATOM 655 CD GLN A 44 9.286 20.088 -2.353 1.00 0.00 C ATOM 656 OE1 GLN A 44 10.092 20.816 -2.911 1.00 0.00 O ATOM 657 NE2 GLN A 44 8.242 20.529 -1.657 1.00 0.00 N ATOM 0 H GLN A 44 10.363 15.511 -1.760 1.00 0.00 H new ATOM 0 HA GLN A 44 11.005 17.212 -4.097 1.00 0.00 H new ATOM 0 HB2 GLN A 44 10.986 17.845 -1.126 1.00 0.00 H new ATOM 0 HB3 GLN A 44 11.525 18.942 -2.382 1.00 0.00 H new ATOM 0 HG2 GLN A 44 9.054 18.199 -3.369 1.00 0.00 H new ATOM 0 HG3 GLN A 44 8.756 18.121 -1.643 1.00 0.00 H new ATOM 0 HE21 GLN A 44 7.606 19.865 -1.215 1.00 0.00 H new ATOM 0 HE22 GLN A 44 8.077 21.531 -1.565 1.00 0.00 H new ATOM 666 N LYS A 45 13.518 17.580 -3.039 1.00 0.00 N ATOM 667 CA LYS A 45 14.954 17.384 -2.936 1.00 0.00 C ATOM 668 C LYS A 45 15.294 16.863 -1.539 1.00 0.00 C ATOM 669 O LYS A 45 15.997 15.863 -1.399 1.00 0.00 O ATOM 670 CB LYS A 45 15.698 18.666 -3.312 1.00 0.00 C ATOM 671 CG LYS A 45 17.092 18.696 -2.683 1.00 0.00 C ATOM 672 CD LYS A 45 17.927 17.499 -3.144 1.00 0.00 C ATOM 673 CE LYS A 45 18.470 16.715 -1.947 1.00 0.00 C ATOM 674 NZ LYS A 45 19.919 16.962 -1.780 1.00 0.00 N ATOM 0 H LYS A 45 13.230 18.546 -3.194 1.00 0.00 H new ATOM 0 HA LYS A 45 15.287 16.629 -3.648 1.00 0.00 H new ATOM 0 HB2 LYS A 45 15.783 18.737 -4.396 1.00 0.00 H new ATOM 0 HB3 LYS A 45 15.127 19.533 -2.980 1.00 0.00 H new ATOM 0 HG2 LYS A 45 17.598 19.623 -2.954 1.00 0.00 H new ATOM 0 HG3 LYS A 45 17.005 18.687 -1.597 1.00 0.00 H new ATOM 0 HD2 LYS A 45 17.317 16.844 -3.766 1.00 0.00 H new ATOM 0 HD3 LYS A 45 18.755 17.845 -3.762 1.00 0.00 H new ATOM 0 HE2 LYS A 45 17.938 17.008 -1.042 1.00 0.00 H new ATOM 0 HE3 LYS A 45 18.291 15.650 -2.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 20.271 16.423 -0.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 20.424 16.661 -2.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 20.082 17.977 -1.621 1.00 0.00 H new ATOM 688 N HIS A 46 14.779 17.563 -0.539 1.00 0.00 N ATOM 689 CA HIS A 46 15.019 17.184 0.843 1.00 0.00 C ATOM 690 C HIS A 46 14.497 15.766 1.084 1.00 0.00 C ATOM 691 O HIS A 46 15.075 15.012 1.865 1.00 0.00 O ATOM 692 CB HIS A 46 14.412 18.210 1.802 1.00 0.00 C ATOM 693 CG HIS A 46 12.965 18.534 1.519 1.00 0.00 C ATOM 694 ND1 HIS A 46 11.821 18.104 2.124 1.00 0.00 N flip ATOM 695 CD2 HIS A 46 12.573 19.395 0.509 1.00 0.00 C flip ATOM 696 CE1 HIS A 46 10.786 18.672 1.517 1.00 0.00 C flip ATOM 697 NE2 HIS A 46 11.250 19.472 0.515 1.00 0.00 N flip ATOM 0 H HIS A 46 14.196 18.391 -0.659 1.00 0.00 H new ATOM 0 HA HIS A 46 16.091 17.178 1.041 1.00 0.00 H new ATOM 0 HB2 HIS A 46 14.497 17.834 2.821 1.00 0.00 H new ATOM 0 HB3 HIS A 46 14.996 19.129 1.752 1.00 0.00 H new ATOM 0 HD1 HIS A 46 11.769 17.456 2.910 1.00 0.00 H new ATOM 0 HD2 HIS A 46 13.233 19.916 -0.169 1.00 0.00 H new ATOM 0 HE1 HIS A 46 9.748 18.525 1.774 1.00 0.00 H new ATOM 705 N ASP A 47 13.408 15.447 0.399 1.00 0.00 N ATOM 706 CA ASP A 47 12.801 14.133 0.529 1.00 0.00 C ATOM 707 C ASP A 47 13.475 13.166 -0.446 1.00 0.00 C ATOM 708 O ASP A 47 12.799 12.414 -1.147 1.00 0.00 O ATOM 709 CB ASP A 47 11.309 14.180 0.193 1.00 0.00 C ATOM 710 CG ASP A 47 10.598 15.476 0.587 1.00 0.00 C ATOM 711 OD1 ASP A 47 10.706 15.843 1.777 1.00 0.00 O ATOM 712 OD2 ASP A 47 9.962 16.070 -0.310 1.00 0.00 O ATOM 0 H ASP A 47 12.931 16.076 -0.247 1.00 0.00 H new ATOM 0 HA ASP A 47 12.928 13.803 1.560 1.00 0.00 H new ATOM 0 HB2 ASP A 47 11.189 14.029 -0.880 1.00 0.00 H new ATOM 0 HB3 ASP A 47 10.814 13.346 0.690 1.00 0.00 H new ATOM 717 N ASP A 48 14.799 13.216 -0.459 1.00 0.00 N ATOM 718 CA ASP A 48 15.572 12.354 -1.336 1.00 0.00 C ATOM 719 C ASP A 48 16.005 11.105 -0.565 1.00 0.00 C ATOM 720 O ASP A 48 15.832 9.985 -1.042 1.00 0.00 O ATOM 721 CB ASP A 48 16.833 13.063 -1.835 1.00 0.00 C ATOM 722 CG ASP A 48 17.844 12.161 -2.546 1.00 0.00 C ATOM 723 OD1 ASP A 48 17.530 11.741 -3.680 1.00 0.00 O ATOM 724 OD2 ASP A 48 18.907 11.912 -1.938 1.00 0.00 O ATOM 0 H ASP A 48 15.356 13.841 0.124 1.00 0.00 H new ATOM 0 HA ASP A 48 14.945 12.092 -2.188 1.00 0.00 H new ATOM 0 HB2 ASP A 48 16.537 13.860 -2.517 1.00 0.00 H new ATOM 0 HB3 ASP A 48 17.326 13.536 -0.986 1.00 0.00 H new ATOM 729 N VAL A 49 16.561 11.341 0.615 1.00 0.00 N ATOM 730 CA VAL A 49 17.020 10.249 1.457 1.00 0.00 C ATOM 731 C VAL A 49 15.811 9.473 1.983 1.00 0.00 C ATOM 732 O VAL A 49 15.738 8.255 1.832 1.00 0.00 O ATOM 733 CB VAL A 49 17.915 10.791 2.573 1.00 0.00 C ATOM 734 CG1 VAL A 49 18.456 9.654 3.443 1.00 0.00 C ATOM 735 CG2 VAL A 49 19.057 11.634 2.000 1.00 0.00 C ATOM 0 H VAL A 49 16.704 12.272 1.007 1.00 0.00 H new ATOM 0 HA VAL A 49 17.628 9.551 0.881 1.00 0.00 H new ATOM 0 HB VAL A 49 17.307 11.437 3.206 1.00 0.00 H new ATOM 0 HG11 VAL A 49 19.089 10.067 4.229 1.00 0.00 H new ATOM 0 HG12 VAL A 49 17.624 9.113 3.894 1.00 0.00 H new ATOM 0 HG13 VAL A 49 19.041 8.971 2.827 1.00 0.00 H new ATOM 0 HG21 VAL A 49 19.678 12.007 2.814 1.00 0.00 H new ATOM 0 HG22 VAL A 49 19.663 11.021 1.333 1.00 0.00 H new ATOM 0 HG23 VAL A 49 18.644 12.476 1.444 1.00 0.00 H new ATOM 745 N ALA A 50 14.893 10.211 2.590 1.00 0.00 N ATOM 746 CA ALA A 50 13.691 9.607 3.140 1.00 0.00 C ATOM 747 C ALA A 50 13.166 8.550 2.167 1.00 0.00 C ATOM 748 O ALA A 50 12.646 7.518 2.588 1.00 0.00 O ATOM 749 CB ALA A 50 12.658 10.698 3.429 1.00 0.00 C ATOM 0 H ALA A 50 14.957 11.222 2.713 1.00 0.00 H new ATOM 0 HA ALA A 50 13.910 9.107 4.084 1.00 0.00 H new ATOM 0 HB1 ALA A 50 11.756 10.245 3.842 1.00 0.00 H new ATOM 0 HB2 ALA A 50 13.069 11.407 4.147 1.00 0.00 H new ATOM 0 HB3 ALA A 50 12.412 11.220 2.504 1.00 0.00 H new ATOM 755 N VAL A 51 13.321 8.843 0.884 1.00 0.00 N ATOM 756 CA VAL A 51 12.869 7.930 -0.152 1.00 0.00 C ATOM 757 C VAL A 51 13.833 6.744 -0.237 1.00 0.00 C ATOM 758 O VAL A 51 13.404 5.591 -0.241 1.00 0.00 O ATOM 759 CB VAL A 51 12.722 8.677 -1.479 1.00 0.00 C ATOM 760 CG1 VAL A 51 12.764 7.706 -2.662 1.00 0.00 C ATOM 761 CG2 VAL A 51 11.440 9.511 -1.500 1.00 0.00 C ATOM 0 H VAL A 51 13.753 9.700 0.538 1.00 0.00 H new ATOM 0 HA VAL A 51 11.884 7.532 0.093 1.00 0.00 H new ATOM 0 HB VAL A 51 13.567 9.359 -1.575 1.00 0.00 H new ATOM 0 HG11 VAL A 51 12.657 8.262 -3.593 1.00 0.00 H new ATOM 0 HG12 VAL A 51 13.716 7.175 -2.663 1.00 0.00 H new ATOM 0 HG13 VAL A 51 11.948 6.988 -2.573 1.00 0.00 H new ATOM 0 HG21 VAL A 51 11.360 10.032 -2.454 1.00 0.00 H new ATOM 0 HG22 VAL A 51 10.578 8.857 -1.370 1.00 0.00 H new ATOM 0 HG23 VAL A 51 11.467 10.240 -0.690 1.00 0.00 H new ATOM 771 N GLU A 52 15.116 7.069 -0.302 1.00 0.00 N ATOM 772 CA GLU A 52 16.143 6.045 -0.386 1.00 0.00 C ATOM 773 C GLU A 52 16.104 5.150 0.855 1.00 0.00 C ATOM 774 O GLU A 52 16.352 3.949 0.766 1.00 0.00 O ATOM 775 CB GLU A 52 17.527 6.670 -0.567 1.00 0.00 C ATOM 776 CG GLU A 52 18.294 6.700 0.757 1.00 0.00 C ATOM 777 CD GLU A 52 18.874 5.322 1.085 1.00 0.00 C ATOM 778 OE1 GLU A 52 19.074 4.548 0.125 1.00 0.00 O ATOM 779 OE2 GLU A 52 19.104 5.075 2.288 1.00 0.00 O ATOM 0 H GLU A 52 15.467 8.027 -0.298 1.00 0.00 H new ATOM 0 HA GLU A 52 15.942 5.428 -1.262 1.00 0.00 H new ATOM 0 HB2 GLU A 52 18.092 6.102 -1.306 1.00 0.00 H new ATOM 0 HB3 GLU A 52 17.424 7.684 -0.955 1.00 0.00 H new ATOM 0 HG2 GLU A 52 19.099 7.433 0.699 1.00 0.00 H new ATOM 0 HG3 GLU A 52 17.629 7.019 1.560 1.00 0.00 H new ATOM 786 N GLN A 53 15.790 5.771 1.983 1.00 0.00 N ATOM 787 CA GLN A 53 15.715 5.046 3.240 1.00 0.00 C ATOM 788 C GLN A 53 14.472 4.155 3.266 1.00 0.00 C ATOM 789 O GLN A 53 14.489 3.076 3.857 1.00 0.00 O ATOM 790 CB GLN A 53 15.725 6.008 4.429 1.00 0.00 C ATOM 791 CG GLN A 53 17.097 6.028 5.107 1.00 0.00 C ATOM 792 CD GLN A 53 16.985 5.643 6.583 1.00 0.00 C ATOM 793 OE1 GLN A 53 16.609 4.537 6.936 1.00 0.00 O ATOM 794 NE2 GLN A 53 17.330 6.614 7.424 1.00 0.00 N ATOM 0 H GLN A 53 15.585 6.768 2.052 1.00 0.00 H new ATOM 0 HA GLN A 53 16.596 4.409 3.323 1.00 0.00 H new ATOM 0 HB2 GLN A 53 15.468 7.012 4.091 1.00 0.00 H new ATOM 0 HB3 GLN A 53 14.964 5.709 5.150 1.00 0.00 H new ATOM 0 HG2 GLN A 53 17.769 5.337 4.597 1.00 0.00 H new ATOM 0 HG3 GLN A 53 17.536 7.022 5.019 1.00 0.00 H new ATOM 0 HE21 GLN A 53 17.636 7.517 7.062 1.00 0.00 H new ATOM 0 HE22 GLN A 53 17.288 6.455 8.431 1.00 0.00 H new ATOM 803 N PHE A 54 13.423 4.639 2.617 1.00 0.00 N ATOM 804 CA PHE A 54 12.173 3.900 2.558 1.00 0.00 C ATOM 805 C PHE A 54 12.324 2.635 1.711 1.00 0.00 C ATOM 806 O PHE A 54 11.800 1.580 2.065 1.00 0.00 O ATOM 807 CB PHE A 54 11.141 4.818 1.902 1.00 0.00 C ATOM 808 CG PHE A 54 9.710 4.277 1.944 1.00 0.00 C ATOM 809 CD1 PHE A 54 8.959 4.427 3.067 1.00 0.00 C ATOM 810 CD2 PHE A 54 9.190 3.645 0.857 1.00 0.00 C ATOM 811 CE1 PHE A 54 7.631 3.924 3.106 1.00 0.00 C ATOM 812 CE2 PHE A 54 7.863 3.142 0.896 1.00 0.00 C ATOM 813 CZ PHE A 54 7.111 3.292 2.019 1.00 0.00 C ATOM 0 H PHE A 54 13.413 5.534 2.127 1.00 0.00 H new ATOM 0 HA PHE A 54 11.871 3.600 3.561 1.00 0.00 H new ATOM 0 HB2 PHE A 54 11.166 5.788 2.398 1.00 0.00 H new ATOM 0 HB3 PHE A 54 11.426 4.983 0.863 1.00 0.00 H new ATOM 0 HD1 PHE A 54 9.372 4.929 3.930 1.00 0.00 H new ATOM 0 HD2 PHE A 54 9.787 3.526 -0.035 1.00 0.00 H new ATOM 0 HE1 PHE A 54 7.034 4.043 3.998 1.00 0.00 H new ATOM 0 HE2 PHE A 54 7.451 2.640 0.033 1.00 0.00 H new ATOM 0 HZ PHE A 54 6.101 2.910 2.048 1.00 0.00 H new ATOM 823 N CYS A 55 13.042 2.782 0.607 1.00 0.00 N ATOM 824 CA CYS A 55 13.268 1.665 -0.294 1.00 0.00 C ATOM 825 C CYS A 55 14.118 0.623 0.437 1.00 0.00 C ATOM 826 O CYS A 55 13.822 -0.570 0.388 1.00 0.00 O ATOM 827 CB CYS A 55 13.919 2.116 -1.603 1.00 0.00 C ATOM 828 SG CYS A 55 14.337 0.659 -2.628 1.00 0.00 S ATOM 0 H CYS A 55 13.475 3.659 0.316 1.00 0.00 H new ATOM 0 HA CYS A 55 12.312 1.222 -0.574 1.00 0.00 H new ATOM 0 HB2 CYS A 55 13.241 2.772 -2.149 1.00 0.00 H new ATOM 0 HB3 CYS A 55 14.820 2.693 -1.391 1.00 0.00 H new ATOM 0 HG CYS A 55 14.887 1.053 -3.738 1.00 0.00 H new ATOM 834 N ALA A 56 15.157 1.112 1.098 1.00 0.00 N ATOM 835 CA ALA A 56 16.052 0.238 1.838 1.00 0.00 C ATOM 836 C ALA A 56 15.227 -0.694 2.727 1.00 0.00 C ATOM 837 O ALA A 56 15.687 -1.774 3.096 1.00 0.00 O ATOM 838 CB ALA A 56 17.043 1.083 2.640 1.00 0.00 C ATOM 0 H ALA A 56 15.399 2.102 1.137 1.00 0.00 H new ATOM 0 HA ALA A 56 16.632 -0.384 1.156 1.00 0.00 H new ATOM 0 HB1 ALA A 56 17.714 0.428 3.195 1.00 0.00 H new ATOM 0 HB2 ALA A 56 17.624 1.706 1.960 1.00 0.00 H new ATOM 0 HB3 ALA A 56 16.498 1.719 3.338 1.00 0.00 H new ATOM 844 N GLU A 57 14.023 -0.243 3.047 1.00 0.00 N ATOM 845 CA GLU A 57 13.130 -1.023 3.886 1.00 0.00 C ATOM 846 C GLU A 57 12.175 -1.849 3.022 1.00 0.00 C ATOM 847 O GLU A 57 12.336 -3.062 2.897 1.00 0.00 O ATOM 848 CB GLU A 57 12.356 -0.122 4.850 1.00 0.00 C ATOM 849 CG GLU A 57 12.657 -0.488 6.305 1.00 0.00 C ATOM 850 CD GLU A 57 11.487 -0.115 7.218 1.00 0.00 C ATOM 851 OE1 GLU A 57 11.070 1.062 7.153 1.00 0.00 O ATOM 852 OE2 GLU A 57 11.037 -1.014 7.960 1.00 0.00 O ATOM 0 H GLU A 57 13.645 0.653 2.740 1.00 0.00 H new ATOM 0 HA GLU A 57 13.732 -1.707 4.484 1.00 0.00 H new ATOM 0 HB2 GLU A 57 12.621 0.920 4.671 1.00 0.00 H new ATOM 0 HB3 GLU A 57 11.287 -0.216 4.662 1.00 0.00 H new ATOM 0 HG2 GLU A 57 12.856 -1.557 6.381 1.00 0.00 H new ATOM 0 HG3 GLU A 57 13.559 0.028 6.634 1.00 0.00 H new ATOM 859 N THR A 58 11.201 -1.159 2.447 1.00 0.00 N ATOM 860 CA THR A 58 10.221 -1.813 1.597 1.00 0.00 C ATOM 861 C THR A 58 10.892 -2.377 0.344 1.00 0.00 C ATOM 862 O THR A 58 10.746 -3.558 0.035 1.00 0.00 O ATOM 863 CB THR A 58 9.112 -0.804 1.291 1.00 0.00 C ATOM 864 OG1 THR A 58 9.802 0.433 1.137 1.00 0.00 O ATOM 865 CG2 THR A 58 8.188 -0.568 2.488 1.00 0.00 C ATOM 0 H THR A 58 11.070 -0.153 2.553 1.00 0.00 H new ATOM 0 HA THR A 58 9.772 -2.670 2.099 1.00 0.00 H new ATOM 0 HB THR A 58 8.525 -1.156 0.443 1.00 0.00 H new ATOM 0 HG1 THR A 58 9.153 1.165 1.082 1.00 0.00 H new ATOM 0 HG21 THR A 58 7.419 0.156 2.217 1.00 0.00 H new ATOM 0 HG22 THR A 58 7.716 -1.508 2.775 1.00 0.00 H new ATOM 0 HG23 THR A 58 8.769 -0.183 3.326 1.00 0.00 H new ATOM 873 N GLY A 59 11.614 -1.505 -0.345 1.00 0.00 N ATOM 874 CA GLY A 59 12.309 -1.901 -1.558 1.00 0.00 C ATOM 875 C GLY A 59 11.673 -1.253 -2.790 1.00 0.00 C ATOM 876 O GLY A 59 12.035 -1.575 -3.921 1.00 0.00 O ATOM 0 H GLY A 59 11.733 -0.526 -0.086 1.00 0.00 H new ATOM 0 HA2 GLY A 59 13.358 -1.612 -1.491 1.00 0.00 H new ATOM 0 HA3 GLY A 59 12.283 -2.986 -1.659 1.00 0.00 H new ATOM 880 N VAL A 60 10.737 -0.352 -2.529 1.00 0.00 N ATOM 881 CA VAL A 60 10.048 0.343 -3.603 1.00 0.00 C ATOM 882 C VAL A 60 11.006 1.342 -4.255 1.00 0.00 C ATOM 883 O VAL A 60 11.717 2.069 -3.562 1.00 0.00 O ATOM 884 CB VAL A 60 8.774 0.999 -3.068 1.00 0.00 C ATOM 885 CG1 VAL A 60 8.060 1.788 -4.167 1.00 0.00 C ATOM 886 CG2 VAL A 60 7.841 -0.042 -2.446 1.00 0.00 C ATOM 0 H VAL A 60 10.440 -0.087 -1.590 1.00 0.00 H new ATOM 0 HA VAL A 60 9.736 -0.360 -4.375 1.00 0.00 H new ATOM 0 HB VAL A 60 9.062 1.701 -2.285 1.00 0.00 H new ATOM 0 HG11 VAL A 60 7.158 2.244 -3.760 1.00 0.00 H new ATOM 0 HG12 VAL A 60 8.722 2.567 -4.544 1.00 0.00 H new ATOM 0 HG13 VAL A 60 7.791 1.115 -4.981 1.00 0.00 H new ATOM 0 HG21 VAL A 60 6.943 0.451 -2.073 1.00 0.00 H new ATOM 0 HG22 VAL A 60 7.564 -0.779 -3.200 1.00 0.00 H new ATOM 0 HG23 VAL A 60 8.350 -0.540 -1.621 1.00 0.00 H new ATOM 896 N ARG A 61 10.995 1.346 -5.579 1.00 0.00 N ATOM 897 CA ARG A 61 11.854 2.244 -6.333 1.00 0.00 C ATOM 898 C ARG A 61 11.256 3.652 -6.359 1.00 0.00 C ATOM 899 O ARG A 61 10.066 3.821 -6.621 1.00 0.00 O ATOM 900 CB ARG A 61 12.042 1.750 -7.768 1.00 0.00 C ATOM 901 CG ARG A 61 12.744 0.391 -7.793 1.00 0.00 C ATOM 902 CD ARG A 61 13.478 0.177 -9.118 1.00 0.00 C ATOM 903 NE ARG A 61 14.646 -0.709 -8.913 1.00 0.00 N ATOM 904 CZ ARG A 61 15.738 -0.364 -8.216 1.00 0.00 C ATOM 905 NH1 ARG A 61 15.818 0.850 -7.655 1.00 0.00 N ATOM 906 NH2 ARG A 61 16.749 -1.232 -8.082 1.00 0.00 N ATOM 0 H ARG A 61 10.405 0.741 -6.150 1.00 0.00 H new ATOM 0 HA ARG A 61 12.825 2.267 -5.839 1.00 0.00 H new ATOM 0 HB2 ARG A 61 11.072 1.671 -8.259 1.00 0.00 H new ATOM 0 HB3 ARG A 61 12.627 2.476 -8.332 1.00 0.00 H new ATOM 0 HG2 ARG A 61 13.452 0.328 -6.967 1.00 0.00 H new ATOM 0 HG3 ARG A 61 12.012 -0.403 -7.646 1.00 0.00 H new ATOM 0 HD2 ARG A 61 12.802 -0.263 -9.851 1.00 0.00 H new ATOM 0 HD3 ARG A 61 13.805 1.136 -9.521 1.00 0.00 H new ATOM 0 HE ARG A 61 14.618 -1.640 -9.328 1.00 0.00 H new ATOM 0 HH11 ARG A 61 15.048 1.511 -7.758 1.00 0.00 H new ATOM 0 HH12 ARG A 61 16.649 1.113 -7.125 1.00 0.00 H new ATOM 0 HH21 ARG A 61 16.688 -2.156 -8.510 1.00 0.00 H new ATOM 0 HH22 ARG A 61 17.580 -0.969 -7.552 1.00 0.00 H new ATOM 920 N ARG A 62 12.110 4.628 -6.085 1.00 0.00 N ATOM 921 CA ARG A 62 11.681 6.016 -6.074 1.00 0.00 C ATOM 922 C ARG A 62 10.681 6.272 -7.203 1.00 0.00 C ATOM 923 O ARG A 62 9.580 6.767 -6.963 1.00 0.00 O ATOM 924 CB ARG A 62 12.873 6.962 -6.235 1.00 0.00 C ATOM 925 CG ARG A 62 12.473 8.406 -5.924 1.00 0.00 C ATOM 926 CD ARG A 62 12.320 9.221 -7.210 1.00 0.00 C ATOM 927 NE ARG A 62 13.627 9.787 -7.609 1.00 0.00 N ATOM 928 CZ ARG A 62 13.904 10.247 -8.837 1.00 0.00 C ATOM 929 NH1 ARG A 62 12.966 10.209 -9.794 1.00 0.00 N ATOM 930 NH2 ARG A 62 15.119 10.744 -9.109 1.00 0.00 N ATOM 0 H ARG A 62 13.097 4.485 -5.869 1.00 0.00 H new ATOM 0 HA ARG A 62 11.206 6.208 -5.112 1.00 0.00 H new ATOM 0 HB2 ARG A 62 13.679 6.653 -5.570 1.00 0.00 H new ATOM 0 HB3 ARG A 62 13.257 6.899 -7.253 1.00 0.00 H new ATOM 0 HG2 ARG A 62 11.535 8.416 -5.369 1.00 0.00 H new ATOM 0 HG3 ARG A 62 13.226 8.866 -5.285 1.00 0.00 H new ATOM 0 HD2 ARG A 62 11.930 8.588 -8.007 1.00 0.00 H new ATOM 0 HD3 ARG A 62 11.598 10.023 -7.058 1.00 0.00 H new ATOM 0 HE ARG A 62 14.364 9.830 -6.905 1.00 0.00 H new ATOM 0 HH11 ARG A 62 12.042 9.830 -9.587 1.00 0.00 H new ATOM 0 HH12 ARG A 62 13.177 10.559 -10.729 1.00 0.00 H new ATOM 0 HH21 ARG A 62 15.833 10.772 -8.381 1.00 0.00 H new ATOM 0 HH22 ARG A 62 15.329 11.094 -10.044 1.00 0.00 H new ATOM 944 N GLN A 63 11.098 5.923 -8.411 1.00 0.00 N ATOM 945 CA GLN A 63 10.253 6.108 -9.578 1.00 0.00 C ATOM 946 C GLN A 63 8.897 5.432 -9.364 1.00 0.00 C ATOM 947 O GLN A 63 7.857 5.998 -9.698 1.00 0.00 O ATOM 948 CB GLN A 63 10.936 5.578 -10.840 1.00 0.00 C ATOM 949 CG GLN A 63 10.692 4.077 -11.007 1.00 0.00 C ATOM 950 CD GLN A 63 11.388 3.544 -12.262 1.00 0.00 C ATOM 951 OE1 GLN A 63 12.112 4.248 -12.947 1.00 0.00 O ATOM 952 NE2 GLN A 63 11.129 2.266 -12.522 1.00 0.00 N ATOM 0 H GLN A 63 12.011 5.513 -8.607 1.00 0.00 H new ATOM 0 HA GLN A 63 10.087 7.176 -9.716 1.00 0.00 H new ATOM 0 HB2 GLN A 63 10.559 6.111 -11.713 1.00 0.00 H new ATOM 0 HB3 GLN A 63 12.007 5.772 -10.787 1.00 0.00 H new ATOM 0 HG2 GLN A 63 11.060 3.545 -10.129 1.00 0.00 H new ATOM 0 HG3 GLN A 63 9.621 3.884 -11.071 1.00 0.00 H new ATOM 0 HE21 GLN A 63 10.513 1.735 -11.906 1.00 0.00 H new ATOM 0 HE22 GLN A 63 11.546 1.817 -13.337 1.00 0.00 H new ATOM 961 N VAL A 64 8.952 4.230 -8.808 1.00 0.00 N ATOM 962 CA VAL A 64 7.741 3.471 -8.546 1.00 0.00 C ATOM 963 C VAL A 64 6.967 4.133 -7.405 1.00 0.00 C ATOM 964 O VAL A 64 5.749 4.290 -7.486 1.00 0.00 O ATOM 965 CB VAL A 64 8.092 2.009 -8.261 1.00 0.00 C ATOM 966 CG1 VAL A 64 6.828 1.172 -8.056 1.00 0.00 C ATOM 967 CG2 VAL A 64 8.961 1.426 -9.377 1.00 0.00 C ATOM 0 H VAL A 64 9.816 3.763 -8.532 1.00 0.00 H new ATOM 0 HA VAL A 64 7.092 3.471 -9.422 1.00 0.00 H new ATOM 0 HB VAL A 64 8.669 1.977 -7.337 1.00 0.00 H new ATOM 0 HG11 VAL A 64 7.105 0.137 -7.855 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.263 1.567 -7.211 1.00 0.00 H new ATOM 0 HG13 VAL A 64 6.213 1.215 -8.955 1.00 0.00 H new ATOM 0 HG21 VAL A 64 9.196 0.386 -9.150 1.00 0.00 H new ATOM 0 HG22 VAL A 64 8.422 1.478 -10.323 1.00 0.00 H new ATOM 0 HG23 VAL A 64 9.885 1.998 -9.455 1.00 0.00 H new ATOM 977 N LEU A 65 7.704 4.504 -6.368 1.00 0.00 N ATOM 978 CA LEU A 65 7.101 5.146 -5.212 1.00 0.00 C ATOM 979 C LEU A 65 6.442 6.456 -5.648 1.00 0.00 C ATOM 980 O LEU A 65 5.310 6.744 -5.262 1.00 0.00 O ATOM 981 CB LEU A 65 8.134 5.318 -4.096 1.00 0.00 C ATOM 982 CG LEU A 65 7.615 5.133 -2.669 1.00 0.00 C ATOM 983 CD1 LEU A 65 8.749 5.276 -1.651 1.00 0.00 C ATOM 984 CD2 LEU A 65 6.459 6.091 -2.377 1.00 0.00 C ATOM 0 H LEU A 65 8.713 4.372 -6.304 1.00 0.00 H new ATOM 0 HA LEU A 65 6.315 4.518 -4.793 1.00 0.00 H new ATOM 0 HB2 LEU A 65 8.942 4.606 -4.263 1.00 0.00 H new ATOM 0 HB3 LEU A 65 8.566 6.315 -4.178 1.00 0.00 H new ATOM 0 HG LEU A 65 7.224 4.120 -2.576 1.00 0.00 H new ATOM 0 HD11 LEU A 65 8.354 5.140 -0.644 1.00 0.00 H new ATOM 0 HD12 LEU A 65 9.511 4.521 -1.847 1.00 0.00 H new ATOM 0 HD13 LEU A 65 9.191 6.269 -1.736 1.00 0.00 H new ATOM 0 HD21 LEU A 65 6.109 5.938 -1.356 1.00 0.00 H new ATOM 0 HD22 LEU A 65 6.801 7.120 -2.494 1.00 0.00 H new ATOM 0 HD23 LEU A 65 5.642 5.899 -3.073 1.00 0.00 H new ATOM 996 N LYS A 66 7.178 7.215 -6.447 1.00 0.00 N ATOM 997 CA LYS A 66 6.679 8.487 -6.939 1.00 0.00 C ATOM 998 C LYS A 66 5.446 8.243 -7.812 1.00 0.00 C ATOM 999 O LYS A 66 4.383 8.810 -7.562 1.00 0.00 O ATOM 1000 CB LYS A 66 7.792 9.261 -7.649 1.00 0.00 C ATOM 1001 CG LYS A 66 7.369 10.707 -7.918 1.00 0.00 C ATOM 1002 CD LYS A 66 8.590 11.616 -8.066 1.00 0.00 C ATOM 1003 CE LYS A 66 8.900 11.882 -9.541 1.00 0.00 C ATOM 1004 NZ LYS A 66 7.960 12.881 -10.096 1.00 0.00 N ATOM 0 H LYS A 66 8.116 6.973 -6.766 1.00 0.00 H new ATOM 0 HA LYS A 66 6.363 9.119 -6.109 1.00 0.00 H new ATOM 0 HB2 LYS A 66 8.694 9.250 -7.038 1.00 0.00 H new ATOM 0 HB3 LYS A 66 8.038 8.769 -8.590 1.00 0.00 H new ATOM 0 HG2 LYS A 66 6.766 10.751 -8.825 1.00 0.00 H new ATOM 0 HG3 LYS A 66 6.742 11.064 -7.101 1.00 0.00 H new ATOM 0 HD2 LYS A 66 8.409 12.560 -7.553 1.00 0.00 H new ATOM 0 HD3 LYS A 66 9.453 11.153 -7.587 1.00 0.00 H new ATOM 0 HE2 LYS A 66 9.924 12.241 -9.645 1.00 0.00 H new ATOM 0 HE3 LYS A 66 8.829 10.953 -10.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 7.948 12.807 -11.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 7.005 12.703 -9.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 8.266 13.836 -9.820 1.00 0.00 H new ATOM 1018 N ILE A 67 5.629 7.400 -8.817 1.00 0.00 N ATOM 1019 CA ILE A 67 4.545 7.074 -9.728 1.00 0.00 C ATOM 1020 C ILE A 67 3.401 6.430 -8.943 1.00 0.00 C ATOM 1021 O ILE A 67 2.239 6.540 -9.329 1.00 0.00 O ATOM 1022 CB ILE A 67 5.058 6.215 -10.885 1.00 0.00 C ATOM 1023 CG1 ILE A 67 6.199 6.916 -11.625 1.00 0.00 C ATOM 1024 CG2 ILE A 67 3.916 5.827 -11.827 1.00 0.00 C ATOM 1025 CD1 ILE A 67 7.186 5.898 -12.200 1.00 0.00 C ATOM 0 H ILE A 67 6.512 6.932 -9.021 1.00 0.00 H new ATOM 0 HA ILE A 67 4.147 7.979 -10.186 1.00 0.00 H new ATOM 0 HB ILE A 67 5.463 5.291 -10.472 1.00 0.00 H new ATOM 0 HG12 ILE A 67 5.793 7.529 -12.430 1.00 0.00 H new ATOM 0 HG13 ILE A 67 6.720 7.589 -10.944 1.00 0.00 H new ATOM 0 HG21 ILE A 67 4.307 5.217 -12.641 1.00 0.00 H new ATOM 0 HG22 ILE A 67 3.166 5.259 -11.276 1.00 0.00 H new ATOM 0 HG23 ILE A 67 3.460 6.728 -12.236 1.00 0.00 H new ATOM 0 HD11 ILE A 67 7.987 6.422 -12.721 1.00 0.00 H new ATOM 0 HD12 ILE A 67 7.608 5.303 -11.390 1.00 0.00 H new ATOM 0 HD13 ILE A 67 6.667 5.243 -12.899 1.00 0.00 H new ATOM 1037 N TRP A 68 3.771 5.771 -7.854 1.00 0.00 N ATOM 1038 CA TRP A 68 2.790 5.109 -7.011 1.00 0.00 C ATOM 1039 C TRP A 68 1.988 6.188 -6.281 1.00 0.00 C ATOM 1040 O TRP A 68 0.760 6.130 -6.236 1.00 0.00 O ATOM 1041 CB TRP A 68 3.465 4.119 -6.059 1.00 0.00 C ATOM 1042 CG TRP A 68 2.510 3.477 -5.050 1.00 0.00 C ATOM 1043 CD1 TRP A 68 1.944 2.264 -5.107 1.00 0.00 C ATOM 1044 CD2 TRP A 68 2.030 4.067 -3.824 1.00 0.00 C ATOM 1045 NE1 TRP A 68 1.138 2.030 -4.012 1.00 0.00 N ATOM 1046 CE2 TRP A 68 1.192 3.161 -3.207 1.00 0.00 C ATOM 1047 CE3 TRP A 68 2.296 5.325 -3.255 1.00 0.00 C ATOM 1048 CZ2 TRP A 68 0.551 3.417 -1.989 1.00 0.00 C ATOM 1049 CZ3 TRP A 68 1.648 5.565 -2.037 1.00 0.00 C ATOM 1050 CH2 TRP A 68 0.801 4.664 -1.403 1.00 0.00 C ATOM 0 H TRP A 68 4.736 5.682 -7.536 1.00 0.00 H new ATOM 0 HA TRP A 68 2.104 4.513 -7.613 1.00 0.00 H new ATOM 0 HB2 TRP A 68 3.940 3.333 -6.646 1.00 0.00 H new ATOM 0 HB3 TRP A 68 4.257 4.635 -5.517 1.00 0.00 H new ATOM 0 HD1 TRP A 68 2.099 1.558 -5.909 1.00 0.00 H new ATOM 0 HE1 TRP A 68 0.601 1.183 -3.827 1.00 0.00 H new ATOM 0 HE3 TRP A 68 2.948 6.049 -3.720 1.00 0.00 H new ATOM 0 HZ2 TRP A 68 -0.101 2.691 -1.526 1.00 0.00 H new ATOM 0 HZ3 TRP A 68 1.818 6.517 -1.557 1.00 0.00 H new ATOM 0 HH2 TRP A 68 0.338 4.924 -0.463 1.00 0.00 H new ATOM 1061 N MET A 69 2.714 7.148 -5.728 1.00 0.00 N ATOM 1062 CA MET A 69 2.086 8.239 -5.003 1.00 0.00 C ATOM 1063 C MET A 69 1.160 9.043 -5.917 1.00 0.00 C ATOM 1064 O MET A 69 0.012 9.310 -5.565 1.00 0.00 O ATOM 1065 CB MET A 69 3.165 9.160 -4.430 1.00 0.00 C ATOM 1066 CG MET A 69 3.849 8.517 -3.222 1.00 0.00 C ATOM 1067 SD MET A 69 4.280 9.770 -2.026 1.00 0.00 S ATOM 1068 CE MET A 69 6.017 9.963 -2.391 1.00 0.00 C ATOM 0 H MET A 69 3.732 7.193 -5.768 1.00 0.00 H new ATOM 0 HA MET A 69 1.490 7.817 -4.194 1.00 0.00 H new ATOM 0 HB2 MET A 69 3.906 9.379 -5.198 1.00 0.00 H new ATOM 0 HB3 MET A 69 2.719 10.110 -4.137 1.00 0.00 H new ATOM 0 HG2 MET A 69 3.186 7.781 -2.767 1.00 0.00 H new ATOM 0 HG3 MET A 69 4.745 7.984 -3.542 1.00 0.00 H new ATOM 0 HE1 MET A 69 6.390 10.871 -1.917 1.00 0.00 H new ATOM 0 HE2 MET A 69 6.567 9.103 -2.010 1.00 0.00 H new ATOM 0 HE3 MET A 69 6.156 10.034 -3.470 1.00 0.00 H new ATOM 1078 N HIS A 70 1.694 9.409 -7.073 1.00 0.00 N ATOM 1079 CA HIS A 70 0.930 10.178 -8.041 1.00 0.00 C ATOM 1080 C HIS A 70 -0.268 9.355 -8.520 1.00 0.00 C ATOM 1081 O HIS A 70 -1.316 9.910 -8.845 1.00 0.00 O ATOM 1082 CB HIS A 70 1.824 10.646 -9.190 1.00 0.00 C ATOM 1083 CG HIS A 70 1.141 11.583 -10.158 1.00 0.00 C ATOM 1084 ND1 HIS A 70 1.215 12.960 -10.047 1.00 0.00 N ATOM 1085 CD2 HIS A 70 0.371 11.325 -11.254 1.00 0.00 C ATOM 1086 CE1 HIS A 70 0.517 13.498 -11.037 1.00 0.00 C ATOM 1087 NE2 HIS A 70 -0.006 12.483 -11.783 1.00 0.00 N ATOM 0 H HIS A 70 2.647 9.187 -7.361 1.00 0.00 H new ATOM 0 HA HIS A 70 0.542 11.080 -7.569 1.00 0.00 H new ATOM 0 HB2 HIS A 70 2.700 11.144 -8.775 1.00 0.00 H new ATOM 0 HB3 HIS A 70 2.182 9.774 -9.736 1.00 0.00 H new ATOM 0 HD2 HIS A 70 0.112 10.345 -11.628 1.00 0.00 H new ATOM 0 HE1 HIS A 70 0.386 14.554 -11.221 1.00 0.00 H new ATOM 0 HE2 HIS A 70 -0.591 12.595 -12.611 1.00 0.00 H new ATOM 1095 N ASN A 71 -0.072 8.045 -8.548 1.00 0.00 N ATOM 1096 CA ASN A 71 -1.123 7.140 -8.981 1.00 0.00 C ATOM 1097 C ASN A 71 -2.205 7.068 -7.902 1.00 0.00 C ATOM 1098 O ASN A 71 -3.318 6.613 -8.163 1.00 0.00 O ATOM 1099 CB ASN A 71 -0.578 5.727 -9.200 1.00 0.00 C ATOM 1100 CG ASN A 71 -0.359 5.448 -10.688 1.00 0.00 C ATOM 1101 OD1 ASN A 71 -0.866 4.489 -11.247 1.00 0.00 O ATOM 1102 ND2 ASN A 71 0.421 6.337 -11.296 1.00 0.00 N ATOM 0 H ASN A 71 0.799 7.589 -8.278 1.00 0.00 H new ATOM 0 HA ASN A 71 -1.529 7.519 -9.919 1.00 0.00 H new ATOM 0 HB2 ASN A 71 0.363 5.609 -8.662 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -1.275 4.997 -8.788 1.00 0.00 H new ATOM 0 HD21 ASN A 71 0.627 6.239 -12.290 1.00 0.00 H new ATOM 0 HD22 ASN A 71 0.813 7.117 -10.768 1.00 0.00 H new ATOM 1109 N ASN A 72 -1.841 7.524 -6.712 1.00 0.00 N ATOM 1110 CA ASN A 72 -2.767 7.516 -5.592 1.00 0.00 C ATOM 1111 C ASN A 72 -3.398 8.903 -5.449 1.00 0.00 C ATOM 1112 O ASN A 72 -4.612 9.023 -5.297 1.00 0.00 O ATOM 1113 CB ASN A 72 -2.045 7.188 -4.284 1.00 0.00 C ATOM 1114 CG ASN A 72 -1.914 5.675 -4.095 1.00 0.00 C ATOM 1115 OD1 ASN A 72 -2.821 5.000 -3.635 1.00 0.00 O ATOM 1116 ND2 ASN A 72 -0.739 5.182 -4.474 1.00 0.00 N ATOM 0 H ASN A 72 -0.918 7.901 -6.499 1.00 0.00 H new ATOM 0 HA ASN A 72 -3.525 6.757 -5.786 1.00 0.00 H new ATOM 0 HB2 ASN A 72 -1.055 7.645 -4.286 1.00 0.00 H new ATOM 0 HB3 ASN A 72 -2.592 7.617 -3.445 1.00 0.00 H new ATOM 0 HD21 ASN A 72 -0.553 4.183 -4.388 1.00 0.00 H new ATOM 0 HD22 ASN A 72 -0.023 5.803 -4.851 1.00 0.00 H new ATOM 1123 N LYS A 73 -2.544 9.915 -5.503 1.00 0.00 N ATOM 1124 CA LYS A 73 -3.003 11.288 -5.381 1.00 0.00 C ATOM 1125 C LYS A 73 -4.151 11.527 -6.363 1.00 0.00 C ATOM 1126 O LYS A 73 -4.411 10.697 -7.234 1.00 0.00 O ATOM 1127 CB LYS A 73 -1.835 12.261 -5.553 1.00 0.00 C ATOM 1128 CG LYS A 73 -1.687 12.687 -7.015 1.00 0.00 C ATOM 1129 CD LYS A 73 -0.437 13.547 -7.211 1.00 0.00 C ATOM 1130 CE LYS A 73 -0.702 15.000 -6.811 1.00 0.00 C ATOM 1131 NZ LYS A 73 -0.406 15.911 -7.939 1.00 0.00 N ATOM 0 H LYS A 73 -1.537 9.811 -5.630 1.00 0.00 H new ATOM 0 HA LYS A 73 -3.395 11.470 -4.381 1.00 0.00 H new ATOM 0 HB2 LYS A 73 -1.994 13.140 -4.929 1.00 0.00 H new ATOM 0 HB3 LYS A 73 -0.912 11.791 -5.212 1.00 0.00 H new ATOM 0 HG2 LYS A 73 -1.628 11.804 -7.651 1.00 0.00 H new ATOM 0 HG3 LYS A 73 -2.570 13.246 -7.326 1.00 0.00 H new ATOM 0 HD2 LYS A 73 0.382 13.146 -6.614 1.00 0.00 H new ATOM 0 HD3 LYS A 73 -0.122 13.505 -8.254 1.00 0.00 H new ATOM 0 HE2 LYS A 73 -1.742 15.115 -6.506 1.00 0.00 H new ATOM 0 HE3 LYS A 73 -0.087 15.265 -5.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 -0.591 16.893 -7.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 0.593 15.813 -8.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 -1.011 15.668 -8.749 1.00 0.00 H new