USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=7 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 172:sc= -2.72! USER MOD Set 1.2: A 24 CYS SG : rot -111:sc= -1.7! USER MOD Set 1.3: A 42 CYS SG : rot -33:sc= 2.39 USER MOD Set 1.4: A 45 CYS SG : rot 70:sc= 0.0916 USER MOD Single : A 18 SER OG : rot 180:sc= -0.417 USER MOD Single : A 19 GLN : amide:sc= -0.558 X(o=-0.56,f=-0.063) 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= -2.86 (180deg=-5.94!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 249 N SER A 18 -12.025 4.316 -4.779 1.00 0.00 N ATOM 250 CA SER A 18 -10.895 3.395 -4.770 1.00 0.00 C ATOM 251 C SER A 18 -10.336 3.207 -6.177 1.00 0.00 C ATOM 252 O SER A 18 -11.049 2.787 -7.088 1.00 0.00 O ATOM 253 CB SER A 18 -11.317 2.042 -4.192 1.00 0.00 C ATOM 254 OG SER A 18 -11.490 2.119 -2.788 1.00 0.00 O ATOM 0 HA SER A 18 -10.114 3.823 -4.142 1.00 0.00 H new ATOM 0 HB2 SER A 18 -12.247 1.718 -4.659 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.563 1.291 -4.428 1.00 0.00 H new ATOM 0 HG SER A 18 -11.761 1.243 -2.443 1.00 0.00 H new ATOM 260 N GLN A 19 -9.056 3.521 -6.345 1.00 0.00 N ATOM 261 CA GLN A 19 -8.400 3.388 -7.641 1.00 0.00 C ATOM 262 C GLN A 19 -7.477 2.174 -7.662 1.00 0.00 C ATOM 263 O GLN A 19 -6.917 1.789 -6.635 1.00 0.00 O ATOM 264 CB GLN A 19 -7.606 4.654 -7.966 1.00 0.00 C ATOM 265 CG GLN A 19 -7.021 4.661 -9.370 1.00 0.00 C ATOM 266 CD GLN A 19 -6.288 5.949 -9.690 1.00 0.00 C ATOM 267 OE1 GLN A 19 -6.675 6.689 -10.595 1.00 0.00 O ATOM 268 NE2 GLN A 19 -5.222 6.223 -8.947 1.00 0.00 N ATOM 0 H GLN A 19 -8.452 3.869 -5.600 1.00 0.00 H new ATOM 0 HA GLN A 19 -9.171 3.247 -8.398 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -8.256 5.521 -7.848 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -6.797 4.761 -7.244 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.335 3.821 -9.478 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -7.822 4.514 -10.094 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -4.937 5.581 -8.207 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -4.688 7.075 -9.116 1.00 0.00 H new ATOM 277 N LYS A 20 -7.323 1.575 -8.837 1.00 0.00 N ATOM 278 CA LYS A 20 -6.467 0.405 -8.993 1.00 0.00 C ATOM 279 C LYS A 20 -5.054 0.814 -9.397 1.00 0.00 C ATOM 280 O LYS A 20 -4.839 1.349 -10.485 1.00 0.00 O ATOM 281 CB LYS A 20 -7.053 -0.545 -10.040 1.00 0.00 C ATOM 282 CG LYS A 20 -6.278 -1.844 -10.185 1.00 0.00 C ATOM 283 CD LYS A 20 -6.818 -2.691 -11.325 1.00 0.00 C ATOM 284 CE LYS A 20 -6.252 -4.103 -11.286 1.00 0.00 C ATOM 285 NZ LYS A 20 -6.621 -4.882 -12.500 1.00 0.00 N ATOM 0 H LYS A 20 -7.780 1.880 -9.696 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.417 -0.108 -8.033 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.084 -0.775 -9.773 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.079 -0.038 -11.004 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.225 -1.623 -10.362 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.333 -2.408 -9.254 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.906 -2.732 -11.266 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.568 -2.224 -12.277 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.166 -4.057 -11.200 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.620 -4.618 -10.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.217 -5.838 -12.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.657 -4.948 -12.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.248 -4.405 -13.345 1.00 0.00 H new ATOM 299 N CYS A 21 -4.094 0.559 -8.514 1.00 0.00 N ATOM 300 CA CYS A 21 -2.701 0.900 -8.779 1.00 0.00 C ATOM 301 C CYS A 21 -2.193 0.183 -10.026 1.00 0.00 C ATOM 302 O CYS A 21 -2.765 -0.819 -10.455 1.00 0.00 O ATOM 303 CB CYS A 21 -1.828 0.535 -7.577 1.00 0.00 C ATOM 304 SG CYS A 21 -0.042 0.514 -7.934 1.00 0.00 S ATOM 0 H CYS A 21 -4.255 0.117 -7.609 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.642 1.975 -8.950 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.019 1.247 -6.774 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.126 -0.447 -7.210 1.00 0.00 H new ATOM 0 HG CYS A 21 0.620 0.365 -6.825 1.00 0.00 H new ATOM 309 N SER A 22 -1.116 0.705 -10.604 1.00 0.00 N ATOM 310 CA SER A 22 -0.532 0.117 -11.804 1.00 0.00 C ATOM 311 C SER A 22 0.789 -0.575 -11.483 1.00 0.00 C ATOM 312 O SER A 22 1.113 -1.616 -12.055 1.00 0.00 O ATOM 313 CB SER A 22 -0.311 1.194 -12.869 1.00 0.00 C ATOM 314 OG SER A 22 -0.220 0.621 -14.162 1.00 0.00 O ATOM 0 H SER A 22 -0.630 1.534 -10.261 1.00 0.00 H new ATOM 0 HA SER A 22 -1.228 -0.628 -12.189 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.132 1.910 -12.842 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.602 1.747 -12.648 1.00 0.00 H new ATOM 0 HG SER A 22 -0.080 1.329 -14.825 1.00 0.00 H new ATOM 320 N LYS A 23 1.549 0.011 -10.564 1.00 0.00 N ATOM 321 CA LYS A 23 2.835 -0.547 -10.164 1.00 0.00 C ATOM 322 C LYS A 23 2.684 -2.001 -9.727 1.00 0.00 C ATOM 323 O LYS A 23 3.292 -2.901 -10.307 1.00 0.00 O ATOM 324 CB LYS A 23 3.441 0.278 -9.027 1.00 0.00 C ATOM 325 CG LYS A 23 4.624 -0.393 -8.352 1.00 0.00 C ATOM 326 CD LYS A 23 5.894 -0.242 -9.172 1.00 0.00 C ATOM 327 CE LYS A 23 7.024 -1.093 -8.613 1.00 0.00 C ATOM 328 NZ LYS A 23 8.068 -1.372 -9.637 1.00 0.00 N ATOM 0 H LYS A 23 1.296 0.873 -10.082 1.00 0.00 H new ATOM 0 HA LYS A 23 3.502 -0.512 -11.025 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.758 1.244 -9.419 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.671 0.474 -8.281 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.774 0.041 -7.364 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.408 -1.451 -8.206 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.698 -0.529 -10.205 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.198 0.805 -9.185 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.477 -0.582 -7.763 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.620 -2.034 -8.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.820 -1.954 -9.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.642 -1.882 -10.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.472 -0.475 -9.974 1.00 0.00 H new ATOM 342 N CYS A 24 1.869 -2.224 -8.701 1.00 0.00 N ATOM 343 CA CYS A 24 1.637 -3.568 -8.187 1.00 0.00 C ATOM 344 C CYS A 24 0.274 -4.092 -8.630 1.00 0.00 C ATOM 345 O CYS A 24 0.143 -5.246 -9.035 1.00 0.00 O ATOM 346 CB CYS A 24 1.726 -3.574 -6.659 1.00 0.00 C ATOM 347 SG CYS A 24 0.292 -2.819 -5.828 1.00 0.00 S ATOM 0 H CYS A 24 1.358 -1.491 -8.209 1.00 0.00 H new ATOM 0 HA CYS A 24 2.408 -4.224 -8.592 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.831 -4.603 -6.316 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.629 -3.043 -6.356 1.00 0.00 H new ATOM 0 HG CYS A 24 0.653 -1.703 -5.268 1.00 0.00 H new ATOM 352 N GLY A 25 -0.739 -3.235 -8.548 1.00 0.00 N ATOM 353 CA GLY A 25 -2.078 -3.629 -8.944 1.00 0.00 C ATOM 354 C GLY A 25 -2.971 -3.925 -7.755 1.00 0.00 C ATOM 355 O GLY A 25 -3.692 -4.923 -7.746 1.00 0.00 O ATOM 0 H GLY A 25 -0.656 -2.275 -8.214 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.525 -2.835 -9.542 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.020 -4.512 -9.580 1.00 0.00 H new ATOM 359 N ILE A 26 -2.920 -3.058 -6.749 1.00 0.00 N ATOM 360 CA ILE A 26 -3.730 -3.233 -5.550 1.00 0.00 C ATOM 361 C ILE A 26 -4.806 -2.156 -5.451 1.00 0.00 C ATOM 362 O ILE A 26 -4.676 -1.080 -6.036 1.00 0.00 O ATOM 363 CB ILE A 26 -2.865 -3.196 -4.276 1.00 0.00 C ATOM 364 CG1 ILE A 26 -3.656 -3.732 -3.081 1.00 0.00 C ATOM 365 CG2 ILE A 26 -2.380 -1.780 -4.006 1.00 0.00 C ATOM 366 CD1 ILE A 26 -2.884 -3.693 -1.780 1.00 0.00 C ATOM 0 H ILE A 26 -2.327 -2.228 -6.741 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.204 -4.211 -5.630 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.994 -3.834 -4.427 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.570 -3.149 -2.969 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -3.956 -4.760 -3.286 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.770 -1.770 -3.103 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.784 -1.432 -4.850 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.238 -1.121 -3.872 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.505 -4.088 -0.976 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.983 -4.299 -1.873 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.607 -2.664 -1.552 1.00 0.00 H new ATOM 378 N ILE A 27 -5.865 -2.453 -4.707 1.00 0.00 N ATOM 379 CA ILE A 27 -6.962 -1.509 -4.529 1.00 0.00 C ATOM 380 C ILE A 27 -6.694 -0.569 -3.359 1.00 0.00 C ATOM 381 O ILE A 27 -6.511 -1.010 -2.224 1.00 0.00 O ATOM 382 CB ILE A 27 -8.298 -2.237 -4.292 1.00 0.00 C ATOM 383 CG1 ILE A 27 -8.631 -3.139 -5.483 1.00 0.00 C ATOM 384 CG2 ILE A 27 -9.415 -1.231 -4.055 1.00 0.00 C ATOM 385 CD1 ILE A 27 -8.858 -2.379 -6.771 1.00 0.00 C ATOM 0 H ILE A 27 -5.987 -3.339 -4.218 1.00 0.00 H new ATOM 0 HA ILE A 27 -7.032 -0.929 -5.449 1.00 0.00 H new ATOM 0 HB ILE A 27 -8.202 -2.861 -3.403 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -7.818 -3.850 -5.629 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -9.524 -3.719 -5.251 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -10.353 -1.761 -3.889 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -9.180 -0.626 -3.179 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -9.513 -0.584 -4.927 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -9.089 -3.081 -7.572 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -9.691 -1.687 -6.643 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -7.958 -1.820 -7.027 1.00 0.00 H new ATOM 397 N PHE A 28 -6.674 0.729 -3.643 1.00 0.00 N ATOM 398 CA PHE A 28 -6.429 1.733 -2.614 1.00 0.00 C ATOM 399 C PHE A 28 -7.336 2.944 -2.809 1.00 0.00 C ATOM 400 O PHE A 28 -7.767 3.237 -3.925 1.00 0.00 O ATOM 401 CB PHE A 28 -4.963 2.170 -2.636 1.00 0.00 C ATOM 402 CG PHE A 28 -4.608 3.016 -3.825 1.00 0.00 C ATOM 403 CD1 PHE A 28 -4.265 2.428 -5.032 1.00 0.00 C ATOM 404 CD2 PHE A 28 -4.616 4.398 -3.736 1.00 0.00 C ATOM 405 CE1 PHE A 28 -3.938 3.203 -6.129 1.00 0.00 C ATOM 406 CE2 PHE A 28 -4.291 5.179 -4.830 1.00 0.00 C ATOM 407 CZ PHE A 28 -3.950 4.580 -6.027 1.00 0.00 C ATOM 0 H PHE A 28 -6.824 1.110 -4.577 1.00 0.00 H new ATOM 0 HA PHE A 28 -6.653 1.286 -1.645 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -4.745 2.727 -1.725 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -4.328 1.284 -2.628 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -4.253 1.351 -5.117 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -4.879 4.871 -2.802 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -3.674 2.732 -7.064 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -4.304 6.256 -4.749 1.00 0.00 H new ATOM 0 HZ PHE A 28 -3.693 5.188 -6.882 1.00 0.00 H new ATOM 417 N ILE A 29 -7.621 3.645 -1.717 1.00 0.00 N ATOM 418 CA ILE A 29 -8.476 4.824 -1.768 1.00 0.00 C ATOM 419 C ILE A 29 -7.662 6.081 -2.057 1.00 0.00 C ATOM 420 O ILE A 29 -6.598 6.292 -1.474 1.00 0.00 O ATOM 421 CB ILE A 29 -9.247 5.019 -0.449 1.00 0.00 C ATOM 422 CG1 ILE A 29 -10.260 3.888 -0.254 1.00 0.00 C ATOM 423 CG2 ILE A 29 -9.945 6.370 -0.437 1.00 0.00 C ATOM 424 CD1 ILE A 29 -9.640 2.600 0.241 1.00 0.00 C ATOM 0 H ILE A 29 -7.272 3.417 -0.786 1.00 0.00 H new ATOM 0 HA ILE A 29 -9.189 4.661 -2.576 1.00 0.00 H new ATOM 0 HB ILE A 29 -8.536 4.993 0.377 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -11.021 4.211 0.456 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -10.767 3.698 -1.200 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.485 6.492 0.502 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -9.204 7.163 -0.535 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -10.647 6.424 -1.269 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -10.416 1.843 0.356 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -8.899 2.253 -0.479 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -9.158 2.774 1.203 1.00 0.00 H new ATOM 623 N PRO A 40 -1.115 6.329 -10.643 1.00 0.00 N ATOM 624 CA PRO A 40 -2.115 5.621 -9.838 1.00 0.00 C ATOM 625 C PRO A 40 -1.479 4.742 -8.766 1.00 0.00 C ATOM 626 O PRO A 40 -2.168 3.987 -8.081 1.00 0.00 O ATOM 627 CB PRO A 40 -2.853 4.760 -10.866 1.00 0.00 C ATOM 628 CG PRO A 40 -1.871 4.561 -11.969 1.00 0.00 C ATOM 629 CD PRO A 40 -1.048 5.818 -12.022 1.00 0.00 C ATOM 0 HA PRO A 40 -2.762 6.309 -9.295 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.163 3.808 -10.435 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.755 5.257 -11.224 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -1.243 3.691 -11.780 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -2.379 4.387 -12.917 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.021 5.613 -12.325 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -1.454 6.534 -12.736 1.00 0.00 H new ATOM 637 N MET A 41 -0.162 4.845 -8.627 1.00 0.00 N ATOM 638 CA MET A 41 0.566 4.060 -7.636 1.00 0.00 C ATOM 639 C MET A 41 -0.116 4.138 -6.274 1.00 0.00 C ATOM 640 O MET A 41 -0.535 5.210 -5.838 1.00 0.00 O ATOM 641 CB MET A 41 2.010 4.552 -7.525 1.00 0.00 C ATOM 642 CG MET A 41 2.970 3.833 -8.460 1.00 0.00 C ATOM 643 SD MET A 41 4.635 4.523 -8.410 1.00 0.00 S ATOM 644 CE MET A 41 5.603 3.050 -8.091 1.00 0.00 C ATOM 0 H MET A 41 0.424 5.464 -9.188 1.00 0.00 H new ATOM 0 HA MET A 41 0.568 3.020 -7.963 1.00 0.00 H new ATOM 0 HB2 MET A 41 2.039 5.620 -7.739 1.00 0.00 H new ATOM 0 HB3 MET A 41 2.351 4.423 -6.498 1.00 0.00 H new ATOM 0 HG2 MET A 41 3.010 2.777 -8.192 1.00 0.00 H new ATOM 0 HG3 MET A 41 2.588 3.889 -9.479 1.00 0.00 H new ATOM 0 HE1 MET A 41 6.214 3.202 -7.202 1.00 0.00 H new ATOM 0 HE2 MET A 41 4.935 2.203 -7.932 1.00 0.00 H new ATOM 0 HE3 MET A 41 6.249 2.847 -8.945 1.00 0.00 H new ATOM 654 N CYS A 42 -0.224 2.994 -5.605 1.00 0.00 N ATOM 655 CA CYS A 42 -0.855 2.932 -4.293 1.00 0.00 C ATOM 656 C CYS A 42 0.042 3.556 -3.228 1.00 0.00 C ATOM 657 O CYS A 42 1.251 3.681 -3.416 1.00 0.00 O ATOM 658 CB CYS A 42 -1.170 1.481 -3.923 1.00 0.00 C ATOM 659 SG CYS A 42 0.279 0.377 -3.948 1.00 0.00 S ATOM 0 H CYS A 42 0.118 2.097 -5.951 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.785 3.499 -4.338 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.613 1.459 -2.927 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.919 1.095 -4.614 1.00 0.00 H new ATOM 0 HG CYS A 42 1.102 0.762 -4.878 1.00 0.00 H new ATOM 664 N GLU A 43 -0.561 3.947 -2.109 1.00 0.00 N ATOM 665 CA GLU A 43 0.183 4.559 -1.014 1.00 0.00 C ATOM 666 C GLU A 43 1.461 3.778 -0.722 1.00 0.00 C ATOM 667 O GLU A 43 2.529 4.360 -0.532 1.00 0.00 O ATOM 668 CB GLU A 43 -0.684 4.630 0.244 1.00 0.00 C ATOM 669 CG GLU A 43 -1.145 3.271 0.743 1.00 0.00 C ATOM 670 CD GLU A 43 -1.930 3.360 2.038 1.00 0.00 C ATOM 671 OE1 GLU A 43 -1.302 3.332 3.116 1.00 0.00 O ATOM 672 OE2 GLU A 43 -3.174 3.460 1.971 1.00 0.00 O ATOM 0 H GLU A 43 -1.562 3.851 -1.937 1.00 0.00 H new ATOM 0 HA GLU A 43 0.457 5.570 -1.315 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -0.122 5.126 1.035 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -1.558 5.248 0.038 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.763 2.798 -0.020 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -0.277 2.629 0.892 1.00 0.00 H new ATOM 679 N LYS A 44 1.343 2.455 -0.685 1.00 0.00 N ATOM 680 CA LYS A 44 2.487 1.591 -0.416 1.00 0.00 C ATOM 681 C LYS A 44 3.584 1.802 -1.455 1.00 0.00 C ATOM 682 O LYS A 44 4.729 2.098 -1.112 1.00 0.00 O ATOM 683 CB LYS A 44 2.053 0.124 -0.408 1.00 0.00 C ATOM 684 CG LYS A 44 3.202 -0.851 -0.598 1.00 0.00 C ATOM 685 CD LYS A 44 3.416 -1.182 -2.065 1.00 0.00 C ATOM 686 CE LYS A 44 4.089 -2.536 -2.239 1.00 0.00 C ATOM 687 NZ LYS A 44 3.100 -3.649 -2.249 1.00 0.00 N ATOM 0 H LYS A 44 0.466 1.957 -0.838 1.00 0.00 H new ATOM 0 HA LYS A 44 2.885 1.851 0.565 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.555 -0.094 0.537 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.319 -0.033 -1.199 1.00 0.00 H new ATOM 0 HG2 LYS A 44 4.115 -0.424 -0.184 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.998 -1.767 -0.043 1.00 0.00 H new ATOM 0 HD2 LYS A 44 2.457 -1.182 -2.583 1.00 0.00 H new ATOM 0 HD3 LYS A 44 4.028 -0.408 -2.528 1.00 0.00 H new ATOM 0 HE2 LYS A 44 4.654 -2.544 -3.171 1.00 0.00 H new ATOM 0 HE3 LYS A 44 4.804 -2.693 -1.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 3.597 -4.554 -2.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.578 -3.658 -1.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 2.433 -3.513 -3.035 1.00 0.00 H new ATOM 701 N CYS A 45 3.226 1.650 -2.726 1.00 0.00 N ATOM 702 CA CYS A 45 4.179 1.824 -3.815 1.00 0.00 C ATOM 703 C CYS A 45 4.795 3.220 -3.780 1.00 0.00 C ATOM 704 O CYS A 45 6.003 3.381 -3.953 1.00 0.00 O ATOM 705 CB CYS A 45 3.494 1.590 -5.163 1.00 0.00 C ATOM 706 SG CYS A 45 3.046 -0.147 -5.477 1.00 0.00 S ATOM 0 H CYS A 45 2.282 1.407 -3.027 1.00 0.00 H new ATOM 0 HA CYS A 45 4.976 1.091 -3.688 1.00 0.00 H new ATOM 0 HB2 CYS A 45 2.593 2.201 -5.211 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.155 1.933 -5.959 1.00 0.00 H new ATOM 0 HG CYS A 45 2.074 -0.494 -4.686 1.00 0.00 H new ATOM 711 N ARG A 46 3.956 4.226 -3.556 1.00 0.00 N ATOM 712 CA ARG A 46 4.416 5.608 -3.499 1.00 0.00 C ATOM 713 C ARG A 46 5.662 5.730 -2.626 1.00 0.00 C ATOM 714 O ARG A 46 6.601 6.452 -2.963 1.00 0.00 O ATOM 715 CB ARG A 46 3.310 6.515 -2.958 1.00 0.00 C ATOM 716 CG ARG A 46 2.187 6.765 -3.951 1.00 0.00 C ATOM 717 CD ARG A 46 1.295 7.913 -3.505 1.00 0.00 C ATOM 718 NE ARG A 46 2.026 9.174 -3.421 1.00 0.00 N ATOM 719 CZ ARG A 46 1.450 10.366 -3.525 1.00 0.00 C ATOM 720 NH1 ARG A 46 0.141 10.459 -3.716 1.00 0.00 N ATOM 721 NH2 ARG A 46 2.183 11.469 -3.437 1.00 0.00 N ATOM 0 H ARG A 46 2.953 4.109 -3.411 1.00 0.00 H new ATOM 0 HA ARG A 46 4.670 5.922 -4.511 1.00 0.00 H new ATOM 0 HB2 ARG A 46 2.893 6.067 -2.056 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.746 7.471 -2.667 1.00 0.00 H new ATOM 0 HG2 ARG A 46 2.609 6.990 -4.930 1.00 0.00 H new ATOM 0 HG3 ARG A 46 1.589 5.860 -4.062 1.00 0.00 H new ATOM 0 HD2 ARG A 46 0.466 8.021 -4.205 1.00 0.00 H new ATOM 0 HD3 ARG A 46 0.863 7.679 -2.532 1.00 0.00 H new ATOM 0 HE ARG A 46 3.035 9.137 -3.274 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -0.426 9.614 -3.783 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -0.299 11.376 -3.796 1.00 0.00 H new ATOM 0 HH21 ARG A 46 3.190 11.402 -3.289 1.00 0.00 H new ATOM 0 HH22 ARG A 46 1.739 12.384 -3.517 1.00 0.00 H new