USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 153 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 21 CYS SG : rot 176:sc= -0.959 USER MOD Set 1.2: A 24 CYS SG : rot -49:sc= -2! USER MOD Set 1.3: A 42 CYS SG : rot -125:sc= 0.407 USER MOD Set 1.4: A 45 CYS SG : rot 86:sc= -0.229 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN :FLIP amide:sc= -4.25! C(o=-5.7!,f=-4.2!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 MET CE :methyl -135:sc= -1.38 (180deg=-4.08!) USER MOD Single : A 44 LYS NZ :NH3+ -159:sc= -0.0357 (180deg=-0.275) USER MOD ----------------------------------------------------------------- ATOM 249 N SER A 18 -12.080 4.932 -5.047 1.00 0.00 N ATOM 250 CA SER A 18 -10.985 3.969 -5.032 1.00 0.00 C ATOM 251 C SER A 18 -10.380 3.812 -6.424 1.00 0.00 C ATOM 252 O SER A 18 -11.064 3.985 -7.432 1.00 0.00 O ATOM 253 CB SER A 18 -11.479 2.613 -4.523 1.00 0.00 C ATOM 254 OG SER A 18 -12.311 1.981 -5.480 1.00 0.00 O ATOM 0 HA SER A 18 -10.213 4.344 -4.360 1.00 0.00 H new ATOM 0 HB2 SER A 18 -10.626 1.973 -4.299 1.00 0.00 H new ATOM 0 HB3 SER A 18 -12.029 2.749 -3.592 1.00 0.00 H new ATOM 0 HG SER A 18 -12.612 1.116 -5.131 1.00 0.00 H new ATOM 260 N GLN A 19 -9.093 3.484 -6.468 1.00 0.00 N ATOM 261 CA GLN A 19 -8.394 3.304 -7.736 1.00 0.00 C ATOM 262 C GLN A 19 -7.483 2.082 -7.687 1.00 0.00 C ATOM 263 O GLN A 19 -7.031 1.674 -6.618 1.00 0.00 O ATOM 264 CB GLN A 19 -7.576 4.552 -8.072 1.00 0.00 C ATOM 265 CG GLN A 19 -7.022 4.553 -9.488 1.00 0.00 C ATOM 266 CD GLN A 19 -5.868 5.520 -9.662 1.00 0.00 C ATOM 267 OE1 GLN A 19 -4.816 5.335 -8.872 1.00 0.00 O flip ATOM 268 NE2 GLN A 19 -5.920 6.423 -10.498 1.00 0.00 N flip ATOM 0 H GLN A 19 -8.513 3.337 -5.642 1.00 0.00 H new ATOM 0 HA GLN A 19 -9.140 3.146 -8.515 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -8.201 5.434 -7.935 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -6.749 4.635 -7.367 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.690 3.547 -9.745 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -7.818 4.814 -10.185 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -6.748 6.528 -11.084 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -5.135 7.065 -10.604 1.00 0.00 H new ATOM 277 N LYS A 20 -7.218 1.502 -8.853 1.00 0.00 N ATOM 278 CA LYS A 20 -6.360 0.326 -8.945 1.00 0.00 C ATOM 279 C LYS A 20 -4.948 0.715 -9.369 1.00 0.00 C ATOM 280 O LYS A 20 -4.742 1.259 -10.454 1.00 0.00 O ATOM 281 CB LYS A 20 -6.944 -0.680 -9.939 1.00 0.00 C ATOM 282 CG LYS A 20 -6.089 -1.923 -10.120 1.00 0.00 C ATOM 283 CD LYS A 20 -6.795 -2.966 -10.969 1.00 0.00 C ATOM 284 CE LYS A 20 -6.152 -4.336 -10.817 1.00 0.00 C ATOM 285 NZ LYS A 20 -4.985 -4.506 -11.727 1.00 0.00 N ATOM 0 H LYS A 20 -7.585 1.827 -9.747 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.310 -0.135 -7.958 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.936 -0.978 -9.601 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.070 -0.192 -10.905 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.143 -1.650 -10.589 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.851 -2.347 -9.145 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.845 -3.022 -10.681 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.767 -2.664 -12.016 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.830 -4.474 -9.785 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.891 -5.109 -11.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.575 -5.452 -11.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.296 -4.400 -12.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.268 -3.784 -11.511 1.00 0.00 H new ATOM 299 N CYS A 21 -3.977 0.432 -8.507 1.00 0.00 N ATOM 300 CA CYS A 21 -2.583 0.751 -8.792 1.00 0.00 C ATOM 301 C CYS A 21 -2.152 0.156 -10.129 1.00 0.00 C ATOM 302 O CYS A 21 -2.780 -0.771 -10.639 1.00 0.00 O ATOM 303 CB CYS A 21 -1.679 0.229 -7.673 1.00 0.00 C ATOM 304 SG CYS A 21 0.030 0.853 -7.747 1.00 0.00 S ATOM 0 H CYS A 21 -4.130 -0.018 -7.605 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.489 1.835 -8.849 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.113 0.503 -6.712 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.659 -0.860 -7.715 1.00 0.00 H new ATOM 0 HG CYS A 21 0.693 0.426 -6.713 1.00 0.00 H new ATOM 309 N SER A 22 -1.075 0.696 -10.691 1.00 0.00 N ATOM 310 CA SER A 22 -0.560 0.221 -11.970 1.00 0.00 C ATOM 311 C SER A 22 0.789 -0.468 -11.791 1.00 0.00 C ATOM 312 O SER A 22 1.208 -1.267 -12.629 1.00 0.00 O ATOM 313 CB SER A 22 -0.425 1.385 -12.953 1.00 0.00 C ATOM 314 OG SER A 22 0.309 1.000 -14.102 1.00 0.00 O ATOM 0 H SER A 22 -0.542 1.463 -10.281 1.00 0.00 H new ATOM 0 HA SER A 22 -1.268 -0.504 -12.372 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.415 1.731 -13.249 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.072 2.222 -12.464 1.00 0.00 H new ATOM 0 HG SER A 22 0.380 1.761 -14.715 1.00 0.00 H new ATOM 320 N LYS A 23 1.467 -0.151 -10.692 1.00 0.00 N ATOM 321 CA LYS A 23 2.769 -0.739 -10.400 1.00 0.00 C ATOM 322 C LYS A 23 2.615 -2.141 -9.818 1.00 0.00 C ATOM 323 O LYS A 23 3.138 -3.112 -10.365 1.00 0.00 O ATOM 324 CB LYS A 23 3.543 0.148 -9.423 1.00 0.00 C ATOM 325 CG LYS A 23 4.867 -0.450 -8.977 1.00 0.00 C ATOM 326 CD LYS A 23 5.722 0.572 -8.247 1.00 0.00 C ATOM 327 CE LYS A 23 7.042 -0.030 -7.791 1.00 0.00 C ATOM 328 NZ LYS A 23 7.677 0.777 -6.713 1.00 0.00 N ATOM 0 H LYS A 23 1.136 0.510 -9.989 1.00 0.00 H new ATOM 0 HA LYS A 23 3.325 -0.812 -11.335 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.730 1.114 -9.892 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.924 0.334 -8.545 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.681 -1.303 -8.324 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.409 -0.825 -9.845 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.915 1.421 -8.903 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.177 0.954 -7.383 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.873 -1.046 -7.433 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.722 -0.100 -8.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.574 0.334 -6.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.861 1.739 -7.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.040 0.823 -5.893 1.00 0.00 H new ATOM 342 N CYS A 24 1.893 -2.239 -8.707 1.00 0.00 N ATOM 343 CA CYS A 24 1.669 -3.522 -8.052 1.00 0.00 C ATOM 344 C CYS A 24 0.330 -4.121 -8.472 1.00 0.00 C ATOM 345 O CYS A 24 0.243 -5.303 -8.803 1.00 0.00 O ATOM 346 CB CYS A 24 1.710 -3.355 -6.531 1.00 0.00 C ATOM 347 SG CYS A 24 0.249 -2.519 -5.835 1.00 0.00 S ATOM 0 H CYS A 24 1.453 -1.445 -8.241 1.00 0.00 H new ATOM 0 HA CYS A 24 2.464 -4.202 -8.359 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.806 -4.338 -6.071 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.602 -2.789 -6.262 1.00 0.00 H new ATOM 0 HG CYS A 24 0.015 -1.427 -6.501 1.00 0.00 H new ATOM 352 N GLY A 25 -0.713 -3.296 -8.457 1.00 0.00 N ATOM 353 CA GLY A 25 -2.033 -3.762 -8.839 1.00 0.00 C ATOM 354 C GLY A 25 -2.915 -4.052 -7.641 1.00 0.00 C ATOM 355 O GLY A 25 -3.533 -5.114 -7.559 1.00 0.00 O ATOM 0 H GLY A 25 -0.667 -2.313 -8.187 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.513 -3.010 -9.466 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.936 -4.665 -9.442 1.00 0.00 H new ATOM 359 N ILE A 26 -2.972 -3.108 -6.708 1.00 0.00 N ATOM 360 CA ILE A 26 -3.784 -3.268 -5.508 1.00 0.00 C ATOM 361 C ILE A 26 -4.853 -2.185 -5.419 1.00 0.00 C ATOM 362 O ILE A 26 -4.739 -1.133 -6.049 1.00 0.00 O ATOM 363 CB ILE A 26 -2.919 -3.227 -4.234 1.00 0.00 C ATOM 364 CG1 ILE A 26 -3.722 -3.724 -3.030 1.00 0.00 C ATOM 365 CG2 ILE A 26 -2.405 -1.816 -3.988 1.00 0.00 C ATOM 366 CD1 ILE A 26 -2.916 -3.793 -1.752 1.00 0.00 C ATOM 0 H ILE A 26 -2.466 -2.224 -6.760 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.265 -4.244 -5.580 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.062 -3.886 -4.373 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.576 -3.064 -2.876 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.120 -4.714 -3.253 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.796 -1.803 -3.084 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.802 -1.495 -4.837 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.249 -1.137 -3.866 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.549 -4.153 -0.941 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -2.077 -4.475 -1.887 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.540 -2.800 -1.505 1.00 0.00 H new ATOM 378 N ILE A 27 -5.889 -2.448 -4.631 1.00 0.00 N ATOM 379 CA ILE A 27 -6.978 -1.494 -4.457 1.00 0.00 C ATOM 380 C ILE A 27 -6.687 -0.532 -3.309 1.00 0.00 C ATOM 381 O ILE A 27 -6.436 -0.953 -2.180 1.00 0.00 O ATOM 382 CB ILE A 27 -8.315 -2.208 -4.187 1.00 0.00 C ATOM 383 CG1 ILE A 27 -8.623 -3.201 -5.309 1.00 0.00 C ATOM 384 CG2 ILE A 27 -9.439 -1.193 -4.047 1.00 0.00 C ATOM 385 CD1 ILE A 27 -8.926 -2.539 -6.635 1.00 0.00 C ATOM 0 H ILE A 27 -5.998 -3.314 -4.103 1.00 0.00 H new ATOM 0 HA ILE A 27 -7.058 -0.933 -5.388 1.00 0.00 H new ATOM 0 HB ILE A 27 -8.233 -2.760 -3.251 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -7.773 -3.872 -5.433 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -9.474 -3.816 -5.016 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -10.378 -1.713 -3.856 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -9.221 -0.521 -3.217 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -9.525 -0.616 -4.968 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -9.135 -3.303 -7.384 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -9.795 -1.889 -6.527 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -8.067 -1.947 -6.951 1.00 0.00 H new ATOM 397 N PHE A 28 -6.724 0.763 -3.606 1.00 0.00 N ATOM 398 CA PHE A 28 -6.466 1.786 -2.599 1.00 0.00 C ATOM 399 C PHE A 28 -7.328 3.021 -2.845 1.00 0.00 C ATOM 400 O PHE A 28 -7.723 3.299 -3.978 1.00 0.00 O ATOM 401 CB PHE A 28 -4.986 2.173 -2.604 1.00 0.00 C ATOM 402 CG PHE A 28 -4.588 3.005 -3.789 1.00 0.00 C ATOM 403 CD1 PHE A 28 -4.163 2.404 -4.963 1.00 0.00 C ATOM 404 CD2 PHE A 28 -4.637 4.389 -3.729 1.00 0.00 C ATOM 405 CE1 PHE A 28 -3.796 3.167 -6.055 1.00 0.00 C ATOM 406 CE2 PHE A 28 -4.272 5.157 -4.818 1.00 0.00 C ATOM 407 CZ PHE A 28 -3.850 4.545 -5.983 1.00 0.00 C ATOM 0 H PHE A 28 -6.930 1.129 -4.536 1.00 0.00 H new ATOM 0 HA PHE A 28 -6.724 1.374 -1.623 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -4.760 2.724 -1.691 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -4.382 1.266 -2.587 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -4.118 1.327 -5.025 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -4.964 4.873 -2.820 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -3.467 2.686 -6.964 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -4.316 6.234 -4.759 1.00 0.00 H new ATOM 0 HZ PHE A 28 -3.563 5.143 -6.835 1.00 0.00 H new ATOM 417 N ILE A 29 -7.614 3.757 -1.777 1.00 0.00 N ATOM 418 CA ILE A 29 -8.428 4.962 -1.877 1.00 0.00 C ATOM 419 C ILE A 29 -7.580 6.168 -2.268 1.00 0.00 C ATOM 420 O ILE A 29 -6.530 6.419 -1.677 1.00 0.00 O ATOM 421 CB ILE A 29 -9.150 5.266 -0.550 1.00 0.00 C ATOM 422 CG1 ILE A 29 -10.302 4.283 -0.335 1.00 0.00 C ATOM 423 CG2 ILE A 29 -9.660 6.699 -0.541 1.00 0.00 C ATOM 424 CD1 ILE A 29 -9.866 2.961 0.257 1.00 0.00 C ATOM 0 H ILE A 29 -7.294 3.540 -0.833 1.00 0.00 H new ATOM 0 HA ILE A 29 -9.171 4.776 -2.652 1.00 0.00 H new ATOM 0 HB ILE A 29 -8.440 5.149 0.269 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -11.041 4.740 0.323 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -10.795 4.099 -1.290 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.168 6.899 0.403 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -8.820 7.385 -0.653 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -10.358 6.842 -1.366 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -10.734 2.314 0.382 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.150 2.482 -0.410 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -9.399 3.133 1.227 1.00 0.00 H new ATOM 623 N PRO A 40 -1.181 6.632 -11.306 1.00 0.00 N ATOM 624 CA PRO A 40 -1.871 5.941 -10.213 1.00 0.00 C ATOM 625 C PRO A 40 -0.946 5.005 -9.443 1.00 0.00 C ATOM 626 O PRO A 40 -0.383 4.069 -10.010 1.00 0.00 O ATOM 627 CB PRO A 40 -2.963 5.144 -10.930 1.00 0.00 C ATOM 628 CG PRO A 40 -2.437 4.937 -12.309 1.00 0.00 C ATOM 629 CD PRO A 40 -1.623 6.161 -12.629 1.00 0.00 C ATOM 0 HA PRO A 40 -2.253 6.638 -9.468 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.151 4.193 -10.431 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.907 5.689 -10.944 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -1.825 4.036 -12.362 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.251 4.812 -13.023 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.777 5.924 -13.274 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.217 6.915 -13.146 1.00 0.00 H new ATOM 637 N MET A 41 -0.794 5.263 -8.148 1.00 0.00 N ATOM 638 CA MET A 41 0.062 4.441 -7.300 1.00 0.00 C ATOM 639 C MET A 41 -0.504 4.345 -5.887 1.00 0.00 C ATOM 640 O MET A 41 -0.988 5.332 -5.333 1.00 0.00 O ATOM 641 CB MET A 41 1.478 5.019 -7.257 1.00 0.00 C ATOM 642 CG MET A 41 2.199 4.960 -8.593 1.00 0.00 C ATOM 643 SD MET A 41 3.973 5.248 -8.439 1.00 0.00 S ATOM 644 CE MET A 41 4.578 3.568 -8.300 1.00 0.00 C ATOM 0 H MET A 41 -1.252 6.034 -7.663 1.00 0.00 H new ATOM 0 HA MET A 41 0.099 3.438 -7.726 1.00 0.00 H new ATOM 0 HB2 MET A 41 1.428 6.056 -6.926 1.00 0.00 H new ATOM 0 HB3 MET A 41 2.061 4.475 -6.514 1.00 0.00 H new ATOM 0 HG2 MET A 41 2.032 3.984 -9.049 1.00 0.00 H new ATOM 0 HG3 MET A 41 1.771 5.704 -9.265 1.00 0.00 H new ATOM 0 HE1 MET A 41 5.313 3.511 -7.497 1.00 0.00 H new ATOM 0 HE2 MET A 41 3.746 2.899 -8.079 1.00 0.00 H new ATOM 0 HE3 MET A 41 5.044 3.270 -9.239 1.00 0.00 H new ATOM 654 N CYS A 42 -0.441 3.150 -5.310 1.00 0.00 N ATOM 655 CA CYS A 42 -0.947 2.924 -3.962 1.00 0.00 C ATOM 656 C CYS A 42 0.056 3.402 -2.916 1.00 0.00 C ATOM 657 O CYS A 42 1.266 3.309 -3.115 1.00 0.00 O ATOM 658 CB CYS A 42 -1.251 1.439 -3.751 1.00 0.00 C ATOM 659 SG CYS A 42 0.222 0.368 -3.773 1.00 0.00 S ATOM 0 H CYS A 42 -0.044 2.323 -5.755 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.867 3.497 -3.846 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.762 1.316 -2.796 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.940 1.106 -4.527 1.00 0.00 H new ATOM 0 HG CYS A 42 0.066 -0.566 -4.664 1.00 0.00 H new ATOM 664 N GLU A 43 -0.458 3.914 -1.802 1.00 0.00 N ATOM 665 CA GLU A 43 0.393 4.408 -0.726 1.00 0.00 C ATOM 666 C GLU A 43 1.661 3.566 -0.605 1.00 0.00 C ATOM 667 O GLU A 43 2.768 4.098 -0.523 1.00 0.00 O ATOM 668 CB GLU A 43 -0.368 4.398 0.602 1.00 0.00 C ATOM 669 CG GLU A 43 -0.722 3.003 1.089 1.00 0.00 C ATOM 670 CD GLU A 43 -1.684 3.022 2.262 1.00 0.00 C ATOM 671 OE1 GLU A 43 -2.906 3.124 2.024 1.00 0.00 O ATOM 672 OE2 GLU A 43 -1.215 2.934 3.416 1.00 0.00 O ATOM 0 H GLU A 43 -1.458 3.997 -1.621 1.00 0.00 H new ATOM 0 HA GLU A 43 0.679 5.432 -0.965 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.235 4.897 1.361 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -1.284 4.978 0.491 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.165 2.437 0.269 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.190 2.481 1.380 1.00 0.00 H new ATOM 679 N LYS A 44 1.490 2.249 -0.594 1.00 0.00 N ATOM 680 CA LYS A 44 2.617 1.331 -0.484 1.00 0.00 C ATOM 681 C LYS A 44 3.691 1.663 -1.515 1.00 0.00 C ATOM 682 O LYS A 44 4.817 2.016 -1.162 1.00 0.00 O ATOM 683 CB LYS A 44 2.147 -0.113 -0.668 1.00 0.00 C ATOM 684 CG LYS A 44 3.282 -1.120 -0.727 1.00 0.00 C ATOM 685 CD LYS A 44 2.838 -2.425 -1.367 1.00 0.00 C ATOM 686 CE LYS A 44 2.230 -3.370 -0.341 1.00 0.00 C ATOM 687 NZ LYS A 44 3.256 -3.903 0.597 1.00 0.00 N ATOM 0 H LYS A 44 0.580 1.793 -0.660 1.00 0.00 H new ATOM 0 HA LYS A 44 3.047 1.441 0.512 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.481 -0.377 0.154 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.563 -0.182 -1.586 1.00 0.00 H new ATOM 0 HG2 LYS A 44 4.113 -0.700 -1.294 1.00 0.00 H new ATOM 0 HG3 LYS A 44 3.650 -1.315 0.281 1.00 0.00 H new ATOM 0 HD2 LYS A 44 2.108 -2.218 -2.150 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.691 -2.906 -1.846 1.00 0.00 H new ATOM 0 HE2 LYS A 44 1.459 -2.846 0.224 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.742 -4.198 -0.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 2.905 -4.780 1.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 4.133 -4.103 0.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 3.447 -3.199 1.339 1.00 0.00 H new ATOM 701 N CYS A 45 3.336 1.549 -2.790 1.00 0.00 N ATOM 702 CA CYS A 45 4.268 1.837 -3.873 1.00 0.00 C ATOM 703 C CYS A 45 4.789 3.268 -3.776 1.00 0.00 C ATOM 704 O CYS A 45 5.997 3.504 -3.812 1.00 0.00 O ATOM 705 CB CYS A 45 3.592 1.620 -5.228 1.00 0.00 C ATOM 706 SG CYS A 45 3.285 -0.130 -5.633 1.00 0.00 S ATOM 0 H CYS A 45 2.408 1.259 -3.099 1.00 0.00 H new ATOM 0 HA CYS A 45 5.113 1.154 -3.783 1.00 0.00 H new ATOM 0 HB2 CYS A 45 2.643 2.156 -5.239 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.215 2.059 -6.007 1.00 0.00 H new ATOM 0 HG CYS A 45 2.148 -0.501 -5.122 1.00 0.00 H new ATOM 711 N ARG A 46 3.869 4.219 -3.653 1.00 0.00 N ATOM 712 CA ARG A 46 4.234 5.627 -3.551 1.00 0.00 C ATOM 713 C ARG A 46 5.487 5.804 -2.699 1.00 0.00 C ATOM 714 O ARG A 46 6.387 6.568 -3.048 1.00 0.00 O ATOM 715 CB ARG A 46 3.080 6.434 -2.954 1.00 0.00 C ATOM 716 CG ARG A 46 1.869 6.532 -3.867 1.00 0.00 C ATOM 717 CD ARG A 46 1.076 7.803 -3.606 1.00 0.00 C ATOM 718 NE ARG A 46 -0.070 7.927 -4.502 1.00 0.00 N ATOM 719 CZ ARG A 46 0.033 8.252 -5.786 1.00 0.00 C ATOM 720 NH1 ARG A 46 1.224 8.483 -6.321 1.00 0.00 N ATOM 721 NH2 ARG A 46 -1.057 8.345 -6.538 1.00 0.00 N ATOM 0 H ARG A 46 2.865 4.040 -3.622 1.00 0.00 H new ATOM 0 HA ARG A 46 4.444 5.995 -4.555 1.00 0.00 H new ATOM 0 HB2 ARG A 46 2.778 5.977 -2.012 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.432 7.439 -2.723 1.00 0.00 H new ATOM 0 HG2 ARG A 46 2.194 6.512 -4.907 1.00 0.00 H new ATOM 0 HG3 ARG A 46 1.227 5.664 -3.716 1.00 0.00 H new ATOM 0 HD2 ARG A 46 0.730 7.809 -2.572 1.00 0.00 H new ATOM 0 HD3 ARG A 46 1.727 8.668 -3.729 1.00 0.00 H new ATOM 0 HE ARG A 46 -1.001 7.755 -4.121 1.00 0.00 H new ATOM 0 HH11 ARG A 46 2.064 8.411 -5.746 1.00 0.00 H new ATOM 0 HH12 ARG A 46 1.300 8.732 -7.307 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -1.975 8.167 -6.130 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -0.977 8.595 -7.524 1.00 0.00 H new