USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=8 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 170:sc= -0.872 USER MOD Set 1.2: A 24 CYS SG : rot -52:sc= -0.691 USER MOD Set 1.3: A 42 CYS SG : rot -125:sc= 2.3 USER MOD Set 1.4: A 45 CYS SG : rot 89:sc= 0.107 USER MOD Single : A 18 SER OG : rot 35:sc= 0.0843 USER MOD Single : A 19 GLN : amide:sc= -6.17! C(o=-6.2!,f=-7.5!) 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 -125:sc= -5.39! (180deg=-9.41!) USER MOD Single : A 44 LYS NZ :NH3+ -138:sc= -0.521 (180deg=-1.63) USER MOD ----------------------------------------------------------------- ATOM 249 N SER A 18 -12.030 4.330 -5.209 1.00 0.00 N ATOM 250 CA SER A 18 -10.994 3.307 -5.136 1.00 0.00 C ATOM 251 C SER A 18 -10.335 3.103 -6.497 1.00 0.00 C ATOM 252 O SER A 18 -10.984 2.684 -7.455 1.00 0.00 O ATOM 253 CB SER A 18 -11.585 1.987 -4.640 1.00 0.00 C ATOM 254 OG SER A 18 -12.213 2.150 -3.380 1.00 0.00 O ATOM 0 HA SER A 18 -10.234 3.644 -4.431 1.00 0.00 H new ATOM 0 HB2 SER A 18 -12.309 1.614 -5.365 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.797 1.238 -4.563 1.00 0.00 H new ATOM 0 HG SER A 18 -12.628 3.037 -3.334 1.00 0.00 H new ATOM 260 N GLN A 19 -9.042 3.403 -6.572 1.00 0.00 N ATOM 261 CA GLN A 19 -8.295 3.253 -7.816 1.00 0.00 C ATOM 262 C GLN A 19 -7.414 2.009 -7.775 1.00 0.00 C ATOM 263 O GLN A 19 -6.929 1.612 -6.715 1.00 0.00 O ATOM 264 CB GLN A 19 -7.436 4.492 -8.071 1.00 0.00 C ATOM 265 CG GLN A 19 -7.213 4.784 -9.547 1.00 0.00 C ATOM 266 CD GLN A 19 -6.520 3.645 -10.268 1.00 0.00 C ATOM 267 OE1 GLN A 19 -7.109 2.992 -11.131 1.00 0.00 O ATOM 268 NE2 GLN A 19 -5.263 3.400 -9.919 1.00 0.00 N ATOM 0 H GLN A 19 -8.491 3.751 -5.788 1.00 0.00 H new ATOM 0 HA GLN A 19 -9.011 3.142 -8.630 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -7.911 5.356 -7.606 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -6.469 4.360 -7.585 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -8.173 4.980 -10.024 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -6.616 5.690 -9.648 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -4.814 3.966 -9.199 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -4.746 2.646 -10.371 1.00 0.00 H new ATOM 277 N LYS A 20 -7.211 1.395 -8.936 1.00 0.00 N ATOM 278 CA LYS A 20 -6.388 0.196 -9.034 1.00 0.00 C ATOM 279 C LYS A 20 -4.974 0.542 -9.488 1.00 0.00 C ATOM 280 O LYS A 20 -4.747 0.869 -10.653 1.00 0.00 O ATOM 281 CB LYS A 20 -7.018 -0.801 -10.009 1.00 0.00 C ATOM 282 CG LYS A 20 -6.126 -1.990 -10.325 1.00 0.00 C ATOM 283 CD LYS A 20 -6.925 -3.153 -10.888 1.00 0.00 C ATOM 284 CE LYS A 20 -6.069 -4.402 -11.027 1.00 0.00 C ATOM 285 NZ LYS A 20 -5.097 -4.286 -12.149 1.00 0.00 N ATOM 0 H LYS A 20 -7.606 1.709 -9.823 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.332 -0.258 -8.045 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.957 -1.163 -9.589 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.262 -0.284 -10.937 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.361 -1.692 -11.042 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.608 -2.308 -9.420 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.773 -3.363 -10.236 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.331 -2.879 -11.862 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.530 -4.578 -10.096 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.712 -5.267 -11.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.532 -5.157 -12.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.612 -4.143 -13.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.467 -3.476 -11.980 1.00 0.00 H new ATOM 299 N CYS A 21 -4.025 0.468 -8.560 1.00 0.00 N ATOM 300 CA CYS A 21 -2.632 0.773 -8.864 1.00 0.00 C ATOM 301 C CYS A 21 -2.217 0.151 -10.195 1.00 0.00 C ATOM 302 O CYS A 21 -2.867 -0.769 -10.691 1.00 0.00 O ATOM 303 CB CYS A 21 -1.721 0.265 -7.745 1.00 0.00 C ATOM 304 SG CYS A 21 0.004 0.838 -7.873 1.00 0.00 S ATOM 0 H CYS A 21 -4.196 0.199 -7.591 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.532 1.856 -8.942 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.129 0.585 -6.786 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.732 -0.825 -7.749 1.00 0.00 H new ATOM 0 HG CYS A 21 0.643 0.539 -6.781 1.00 0.00 H new ATOM 309 N SER A 22 -1.131 0.661 -10.766 1.00 0.00 N ATOM 310 CA SER A 22 -0.630 0.158 -12.041 1.00 0.00 C ATOM 311 C SER A 22 0.722 -0.526 -11.862 1.00 0.00 C ATOM 312 O SER A 22 1.145 -1.320 -12.702 1.00 0.00 O ATOM 313 CB SER A 22 -0.507 1.301 -13.051 1.00 0.00 C ATOM 314 OG SER A 22 -0.181 0.809 -14.339 1.00 0.00 O ATOM 0 H SER A 22 -0.581 1.422 -10.367 1.00 0.00 H new ATOM 0 HA SER A 22 -1.341 -0.576 -12.419 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.445 1.854 -13.096 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.260 2.002 -12.721 1.00 0.00 H new ATOM 0 HG SER A 22 -0.109 1.558 -14.967 1.00 0.00 H new ATOM 320 N LYS A 23 1.395 -0.212 -10.760 1.00 0.00 N ATOM 321 CA LYS A 23 2.699 -0.795 -10.468 1.00 0.00 C ATOM 322 C LYS A 23 2.550 -2.197 -9.884 1.00 0.00 C ATOM 323 O LYS A 23 3.084 -3.165 -10.425 1.00 0.00 O ATOM 324 CB LYS A 23 3.472 0.095 -9.492 1.00 0.00 C ATOM 325 CG LYS A 23 4.766 -0.526 -8.996 1.00 0.00 C ATOM 326 CD LYS A 23 5.688 0.517 -8.386 1.00 0.00 C ATOM 327 CE LYS A 23 6.928 -0.121 -7.781 1.00 0.00 C ATOM 328 NZ LYS A 23 7.997 -0.330 -8.797 1.00 0.00 N ATOM 0 H LYS A 23 1.059 0.443 -10.054 1.00 0.00 H new ATOM 0 HA LYS A 23 3.254 -0.867 -11.403 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.698 1.044 -9.979 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.835 0.320 -8.636 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.542 -1.293 -8.254 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.273 -1.022 -9.824 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.983 1.235 -9.151 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.152 1.073 -7.617 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.308 0.512 -6.979 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.662 -1.078 -7.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.825 -0.767 -8.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.644 -0.955 -9.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.270 0.586 -9.207 1.00 0.00 H new ATOM 342 N CYS A 24 1.818 -2.298 -8.780 1.00 0.00 N ATOM 343 CA CYS A 24 1.597 -3.580 -8.123 1.00 0.00 C ATOM 344 C CYS A 24 0.243 -4.165 -8.514 1.00 0.00 C ATOM 345 O CYS A 24 0.135 -5.347 -8.836 1.00 0.00 O ATOM 346 CB CYS A 24 1.676 -3.420 -6.604 1.00 0.00 C ATOM 347 SG CYS A 24 0.276 -2.508 -5.878 1.00 0.00 S ATOM 0 H CYS A 24 1.367 -1.506 -8.321 1.00 0.00 H new ATOM 0 HA CYS A 24 2.378 -4.266 -8.450 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.728 -4.408 -6.148 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.602 -2.904 -6.352 1.00 0.00 H new ATOM 0 HG CYS A 24 0.128 -1.375 -6.498 1.00 0.00 H new ATOM 352 N GLY A 25 -0.789 -3.327 -8.482 1.00 0.00 N ATOM 353 CA GLY A 25 -2.122 -3.778 -8.835 1.00 0.00 C ATOM 354 C GLY A 25 -2.988 -4.035 -7.618 1.00 0.00 C ATOM 355 O GLY A 25 -3.630 -5.082 -7.515 1.00 0.00 O ATOM 0 H GLY A 25 -0.725 -2.344 -8.218 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.600 -3.029 -9.466 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.049 -4.692 -9.425 1.00 0.00 H new ATOM 359 N ILE A 26 -3.006 -3.081 -6.694 1.00 0.00 N ATOM 360 CA ILE A 26 -3.799 -3.211 -5.478 1.00 0.00 C ATOM 361 C ILE A 26 -4.880 -2.137 -5.409 1.00 0.00 C ATOM 362 O ILE A 26 -4.779 -1.098 -6.062 1.00 0.00 O ATOM 363 CB ILE A 26 -2.918 -3.117 -4.218 1.00 0.00 C ATOM 364 CG1 ILE A 26 -3.686 -3.618 -2.993 1.00 0.00 C ATOM 365 CG2 ILE A 26 -2.448 -1.686 -4.006 1.00 0.00 C ATOM 366 CD1 ILE A 26 -2.869 -3.604 -1.720 1.00 0.00 C ATOM 0 H ILE A 26 -2.481 -2.210 -6.764 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.268 -4.194 -5.511 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.042 -3.750 -4.358 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.573 -3.000 -2.853 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.032 -4.634 -3.182 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.827 -1.636 -3.112 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.868 -1.362 -4.870 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.312 -1.033 -3.884 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.477 -3.972 -0.893 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.996 -4.245 -1.841 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.545 -2.585 -1.507 1.00 0.00 H new ATOM 378 N ILE A 27 -5.913 -2.395 -4.614 1.00 0.00 N ATOM 379 CA ILE A 27 -7.011 -1.449 -4.458 1.00 0.00 C ATOM 380 C ILE A 27 -6.745 -0.483 -3.309 1.00 0.00 C ATOM 381 O ILE A 27 -6.537 -0.899 -2.169 1.00 0.00 O ATOM 382 CB ILE A 27 -8.346 -2.173 -4.206 1.00 0.00 C ATOM 383 CG1 ILE A 27 -8.640 -3.157 -5.341 1.00 0.00 C ATOM 384 CG2 ILE A 27 -9.477 -1.166 -4.065 1.00 0.00 C ATOM 385 CD1 ILE A 27 -8.870 -2.486 -6.677 1.00 0.00 C ATOM 0 H ILE A 27 -6.013 -3.251 -4.068 1.00 0.00 H new ATOM 0 HA ILE A 27 -7.081 -0.890 -5.391 1.00 0.00 H new ATOM 0 HB ILE A 27 -8.267 -2.734 -3.275 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -7.807 -3.854 -5.432 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -9.521 -3.745 -5.082 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -10.414 -1.694 -3.887 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -9.270 -0.501 -3.226 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -9.559 -0.580 -4.980 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -9.073 -3.243 -7.434 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -9.722 -1.810 -6.603 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -7.982 -1.920 -6.958 1.00 0.00 H new ATOM 397 N PHE A 28 -6.755 0.810 -3.615 1.00 0.00 N ATOM 398 CA PHE A 28 -6.516 1.837 -2.608 1.00 0.00 C ATOM 399 C PHE A 28 -7.419 3.046 -2.838 1.00 0.00 C ATOM 400 O PHE A 28 -8.035 3.181 -3.896 1.00 0.00 O ATOM 401 CB PHE A 28 -5.049 2.270 -2.629 1.00 0.00 C ATOM 402 CG PHE A 28 -4.676 3.064 -3.849 1.00 0.00 C ATOM 403 CD1 PHE A 28 -4.259 2.426 -5.006 1.00 0.00 C ATOM 404 CD2 PHE A 28 -4.742 4.448 -3.838 1.00 0.00 C ATOM 405 CE1 PHE A 28 -3.915 3.153 -6.130 1.00 0.00 C ATOM 406 CE2 PHE A 28 -4.400 5.180 -4.959 1.00 0.00 C ATOM 407 CZ PHE A 28 -3.985 4.532 -6.106 1.00 0.00 C ATOM 0 H PHE A 28 -6.926 1.172 -4.553 1.00 0.00 H new ATOM 0 HA PHE A 28 -6.749 1.413 -1.631 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -4.841 2.866 -1.740 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -4.416 1.384 -2.574 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -4.202 1.348 -5.030 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -5.064 4.960 -2.943 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -3.592 2.643 -7.026 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -4.457 6.258 -4.938 1.00 0.00 H new ATOM 0 HZ PHE A 28 -3.716 5.103 -6.982 1.00 0.00 H new ATOM 417 N ILE A 29 -7.492 3.921 -1.841 1.00 0.00 N ATOM 418 CA ILE A 29 -8.318 5.118 -1.934 1.00 0.00 C ATOM 419 C ILE A 29 -7.553 6.264 -2.587 1.00 0.00 C ATOM 420 O ILE A 29 -6.483 6.655 -2.120 1.00 0.00 O ATOM 421 CB ILE A 29 -8.813 5.570 -0.548 1.00 0.00 C ATOM 422 CG1 ILE A 29 -9.521 4.417 0.166 1.00 0.00 C ATOM 423 CG2 ILE A 29 -9.742 6.767 -0.682 1.00 0.00 C ATOM 424 CD1 ILE A 29 -10.853 4.051 -0.449 1.00 0.00 C ATOM 0 H ILE A 29 -6.989 3.823 -0.959 1.00 0.00 H new ATOM 0 HA ILE A 29 -9.179 4.860 -2.551 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.952 5.868 0.050 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -8.872 3.541 0.155 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -9.675 4.687 1.211 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.084 7.075 0.306 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -9.208 7.591 -1.154 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -10.601 6.494 -1.294 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.297 3.227 0.109 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -11.519 4.913 -0.414 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.704 3.749 -1.486 1.00 0.00 H new ATOM 623 N PRO A 40 -1.153 6.583 -10.831 1.00 0.00 N ATOM 624 CA PRO A 40 -1.914 5.815 -9.840 1.00 0.00 C ATOM 625 C PRO A 40 -1.042 4.813 -9.091 1.00 0.00 C ATOM 626 O PRO A 40 -0.868 3.677 -9.530 1.00 0.00 O ATOM 627 CB PRO A 40 -2.961 5.086 -10.685 1.00 0.00 C ATOM 628 CG PRO A 40 -2.352 4.983 -12.040 1.00 0.00 C ATOM 629 CD PRO A 40 -1.515 6.221 -12.212 1.00 0.00 C ATOM 0 HA PRO A 40 -2.340 6.455 -9.067 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.184 4.101 -10.275 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.900 5.639 -10.714 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -1.742 4.084 -12.126 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.121 4.922 -12.810 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.632 6.028 -12.821 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.073 7.018 -12.703 1.00 0.00 H new ATOM 637 N MET A 41 -0.497 5.242 -7.957 1.00 0.00 N ATOM 638 CA MET A 41 0.355 4.380 -7.145 1.00 0.00 C ATOM 639 C MET A 41 -0.196 4.249 -5.729 1.00 0.00 C ATOM 640 O MET A 41 -0.490 5.247 -5.071 1.00 0.00 O ATOM 641 CB MET A 41 1.781 4.933 -7.101 1.00 0.00 C ATOM 642 CG MET A 41 2.483 4.913 -8.449 1.00 0.00 C ATOM 643 SD MET A 41 4.267 5.132 -8.306 1.00 0.00 S ATOM 644 CE MET A 41 4.814 3.428 -8.240 1.00 0.00 C ATOM 0 H MET A 41 -0.630 6.180 -7.580 1.00 0.00 H new ATOM 0 HA MET A 41 0.370 3.391 -7.602 1.00 0.00 H new ATOM 0 HB2 MET A 41 1.753 5.958 -6.730 1.00 0.00 H new ATOM 0 HB3 MET A 41 2.365 4.352 -6.388 1.00 0.00 H new ATOM 0 HG2 MET A 41 2.276 3.966 -8.948 1.00 0.00 H new ATOM 0 HG3 MET A 41 2.073 5.702 -9.079 1.00 0.00 H new ATOM 0 HE1 MET A 41 5.416 3.273 -7.344 1.00 0.00 H new ATOM 0 HE2 MET A 41 3.947 2.768 -8.213 1.00 0.00 H new ATOM 0 HE3 MET A 41 5.413 3.204 -9.123 1.00 0.00 H new ATOM 654 N CYS A 42 -0.335 3.011 -5.266 1.00 0.00 N ATOM 655 CA CYS A 42 -0.851 2.748 -3.928 1.00 0.00 C ATOM 656 C CYS A 42 0.097 3.290 -2.862 1.00 0.00 C ATOM 657 O CYS A 42 1.310 3.336 -3.063 1.00 0.00 O ATOM 658 CB CYS A 42 -1.059 1.246 -3.725 1.00 0.00 C ATOM 659 SG CYS A 42 0.453 0.251 -3.932 1.00 0.00 S ATOM 0 H CYS A 42 -0.097 2.174 -5.798 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.809 3.258 -3.829 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.458 1.077 -2.725 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.811 0.895 -4.432 1.00 0.00 H new ATOM 0 HG CYS A 42 0.244 -0.677 -4.819 1.00 0.00 H new ATOM 664 N GLU A 43 -0.466 3.699 -1.730 1.00 0.00 N ATOM 665 CA GLU A 43 0.329 4.238 -0.633 1.00 0.00 C ATOM 666 C GLU A 43 1.675 3.526 -0.536 1.00 0.00 C ATOM 667 O GLU A 43 2.712 4.158 -0.329 1.00 0.00 O ATOM 668 CB GLU A 43 -0.428 4.104 0.690 1.00 0.00 C ATOM 669 CG GLU A 43 -1.767 4.821 0.700 1.00 0.00 C ATOM 670 CD GLU A 43 -2.757 4.194 1.663 1.00 0.00 C ATOM 671 OE1 GLU A 43 -2.605 4.400 2.886 1.00 0.00 O ATOM 672 OE2 GLU A 43 -3.682 3.499 1.195 1.00 0.00 O ATOM 0 H GLU A 43 -1.469 3.667 -1.548 1.00 0.00 H new ATOM 0 HA GLU A 43 0.509 5.294 -0.834 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -0.590 3.047 0.901 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.192 4.498 1.495 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.614 5.866 0.971 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.188 4.811 -0.305 1.00 0.00 H new ATOM 679 N LYS A 44 1.652 2.206 -0.686 1.00 0.00 N ATOM 680 CA LYS A 44 2.869 1.406 -0.616 1.00 0.00 C ATOM 681 C LYS A 44 3.847 1.806 -1.716 1.00 0.00 C ATOM 682 O LYS A 44 4.999 2.146 -1.443 1.00 0.00 O ATOM 683 CB LYS A 44 2.532 -0.083 -0.736 1.00 0.00 C ATOM 684 CG LYS A 44 3.692 -0.998 -0.385 1.00 0.00 C ATOM 685 CD LYS A 44 3.639 -1.434 1.070 1.00 0.00 C ATOM 686 CE LYS A 44 4.116 -0.330 2.000 1.00 0.00 C ATOM 687 NZ LYS A 44 2.984 0.484 2.523 1.00 0.00 N ATOM 0 H LYS A 44 0.803 1.667 -0.857 1.00 0.00 H new ATOM 0 HA LYS A 44 3.340 1.590 0.350 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.690 -0.310 -0.082 1.00 0.00 H new ATOM 0 HB3 LYS A 44 2.210 -0.293 -1.756 1.00 0.00 H new ATOM 0 HG2 LYS A 44 3.671 -1.877 -1.030 1.00 0.00 H new ATOM 0 HG3 LYS A 44 4.633 -0.483 -0.577 1.00 0.00 H new ATOM 0 HD2 LYS A 44 2.618 -1.714 1.330 1.00 0.00 H new ATOM 0 HD3 LYS A 44 4.258 -2.320 1.208 1.00 0.00 H new ATOM 0 HE2 LYS A 44 4.663 -0.769 2.834 1.00 0.00 H new ATOM 0 HE3 LYS A 44 4.813 0.317 1.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 3.245 1.491 2.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.145 0.337 1.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 2.769 0.194 3.498 1.00 0.00 H new ATOM 701 N CYS A 45 3.381 1.765 -2.960 1.00 0.00 N ATOM 702 CA CYS A 45 4.214 2.125 -4.101 1.00 0.00 C ATOM 703 C CYS A 45 4.611 3.597 -4.043 1.00 0.00 C ATOM 704 O CYS A 45 5.641 3.995 -4.586 1.00 0.00 O ATOM 705 CB CYS A 45 3.475 1.836 -5.409 1.00 0.00 C ATOM 706 SG CYS A 45 3.342 0.065 -5.813 1.00 0.00 S ATOM 0 H CYS A 45 2.431 1.486 -3.203 1.00 0.00 H new ATOM 0 HA CYS A 45 5.121 1.521 -4.062 1.00 0.00 H new ATOM 0 HB2 CYS A 45 2.473 2.260 -5.349 1.00 0.00 H new ATOM 0 HB3 CYS A 45 3.988 2.346 -6.224 1.00 0.00 H new ATOM 0 HG CYS A 45 2.258 -0.421 -5.284 1.00 0.00 H new ATOM 711 N ARG A 46 3.787 4.400 -3.379 1.00 0.00 N ATOM 712 CA ARG A 46 4.051 5.828 -3.250 1.00 0.00 C ATOM 713 C ARG A 46 5.367 6.074 -2.517 1.00 0.00 C ATOM 714 O ARG A 46 6.088 7.026 -2.815 1.00 0.00 O ATOM 715 CB ARG A 46 2.904 6.516 -2.505 1.00 0.00 C ATOM 716 CG ARG A 46 1.663 6.724 -3.357 1.00 0.00 C ATOM 717 CD ARG A 46 0.614 7.544 -2.623 1.00 0.00 C ATOM 718 NE ARG A 46 0.938 8.968 -2.616 1.00 0.00 N ATOM 719 CZ ARG A 46 0.421 9.835 -1.753 1.00 0.00 C ATOM 720 NH1 ARG A 46 -0.439 9.425 -0.831 1.00 0.00 N ATOM 721 NH2 ARG A 46 0.765 11.115 -1.810 1.00 0.00 N ATOM 0 H ARG A 46 2.931 4.086 -2.922 1.00 0.00 H new ATOM 0 HA ARG A 46 4.129 6.249 -4.252 1.00 0.00 H new ATOM 0 HB2 ARG A 46 2.639 5.919 -1.632 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.249 7.483 -2.138 1.00 0.00 H new ATOM 0 HG2 ARG A 46 1.937 7.228 -4.284 1.00 0.00 H new ATOM 0 HG3 ARG A 46 1.243 5.757 -3.632 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -0.357 7.396 -3.095 1.00 0.00 H new ATOM 0 HD3 ARG A 46 0.528 7.187 -1.597 1.00 0.00 H new ATOM 0 HE ARG A 46 1.598 9.316 -3.312 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -0.705 8.441 -0.783 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -0.834 10.093 -0.169 1.00 0.00 H new ATOM 0 HH21 ARG A 46 1.427 11.434 -2.517 1.00 0.00 H new ATOM 0 HH22 ARG A 46 0.367 11.780 -1.147 1.00 0.00 H new