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 159:sc= 0.452 USER MOD Set 1.2: A 24 CYS SG : rot -51:sc= 0.0301 USER MOD Set 1.3: A 42 CYS SG : rot -122:sc= 0.375 USER MOD Set 1.4: A 44 LYS NZ :NH3+ -152:sc= -0.0956 (180deg=-1.15) USER MOD Set 1.5: A 45 CYS SG : rot 86:sc= -0.609 USER MOD Single : A 18 SER OG : rot 33:sc= 0.141 USER MOD Single : A 19 GLN : amide:sc= -1.43 X(o=-1.4,f=-1.6) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= -0.0101 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 MET CE :methyl -150:sc= -5.03! (180deg=-7.24!) USER MOD ----------------------------------------------------------------- ATOM 249 N SER A 18 -12.145 4.180 -5.236 1.00 0.00 N ATOM 250 CA SER A 18 -11.013 3.279 -5.059 1.00 0.00 C ATOM 251 C SER A 18 -10.369 2.946 -6.402 1.00 0.00 C ATOM 252 O SER A 18 -11.001 2.349 -7.273 1.00 0.00 O ATOM 253 CB SER A 18 -11.461 1.992 -4.362 1.00 0.00 C ATOM 254 OG SER A 18 -12.138 2.278 -3.151 1.00 0.00 O ATOM 0 HA SER A 18 -10.274 3.782 -4.436 1.00 0.00 H new ATOM 0 HB2 SER A 18 -12.116 1.425 -5.024 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.594 1.364 -4.158 1.00 0.00 H new ATOM 0 HG SER A 18 -12.626 3.123 -3.241 1.00 0.00 H new ATOM 260 N GLN A 19 -9.108 3.335 -6.559 1.00 0.00 N ATOM 261 CA GLN A 19 -8.378 3.079 -7.795 1.00 0.00 C ATOM 262 C GLN A 19 -7.500 1.840 -7.662 1.00 0.00 C ATOM 263 O GLN A 19 -7.201 1.394 -6.554 1.00 0.00 O ATOM 264 CB GLN A 19 -7.521 4.290 -8.167 1.00 0.00 C ATOM 265 CG GLN A 19 -6.775 4.127 -9.481 1.00 0.00 C ATOM 266 CD GLN A 19 -6.467 5.454 -10.146 1.00 0.00 C ATOM 267 OE1 GLN A 19 -6.284 6.470 -9.474 1.00 0.00 O ATOM 268 NE2 GLN A 19 -6.408 5.453 -11.472 1.00 0.00 N ATOM 0 H GLN A 19 -8.571 3.828 -5.846 1.00 0.00 H new ATOM 0 HA GLN A 19 -9.106 2.902 -8.587 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -8.159 5.171 -8.228 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -6.800 4.473 -7.370 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -5.844 3.590 -9.301 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -7.370 3.515 -10.159 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -6.566 4.588 -11.989 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -6.204 6.317 -11.974 1.00 0.00 H new ATOM 277 N LYS A 20 -7.088 1.287 -8.798 1.00 0.00 N ATOM 278 CA LYS A 20 -6.242 0.099 -8.809 1.00 0.00 C ATOM 279 C LYS A 20 -4.834 0.439 -9.287 1.00 0.00 C ATOM 280 O LYS A 20 -4.603 0.631 -10.482 1.00 0.00 O ATOM 281 CB LYS A 20 -6.852 -0.978 -9.709 1.00 0.00 C ATOM 282 CG LYS A 20 -6.071 -2.280 -9.713 1.00 0.00 C ATOM 283 CD LYS A 20 -6.686 -3.296 -10.662 1.00 0.00 C ATOM 284 CE LYS A 20 -6.328 -4.719 -10.263 1.00 0.00 C ATOM 285 NZ LYS A 20 -7.220 -5.234 -9.186 1.00 0.00 N ATOM 0 H LYS A 20 -7.326 1.643 -9.724 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.179 -0.282 -7.790 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.873 -1.177 -9.383 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -6.912 -0.597 -10.728 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.039 -2.086 -10.005 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.044 -2.692 -8.704 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.770 -3.180 -10.668 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.339 -3.104 -11.677 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.398 -5.369 -11.135 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.293 -4.752 -9.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.944 -6.207 -8.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.134 -4.628 -8.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.205 -5.227 -9.518 1.00 0.00 H new ATOM 299 N CYS A 21 -3.896 0.510 -8.349 1.00 0.00 N ATOM 300 CA CYS A 21 -2.511 0.825 -8.674 1.00 0.00 C ATOM 301 C CYS A 21 -2.115 0.216 -10.016 1.00 0.00 C ATOM 302 O CYS A 21 -2.655 -0.811 -10.427 1.00 0.00 O ATOM 303 CB CYS A 21 -1.578 0.313 -7.574 1.00 0.00 C ATOM 304 SG CYS A 21 0.175 0.737 -7.830 1.00 0.00 S ATOM 0 H CYS A 21 -4.071 0.353 -7.356 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.418 1.909 -8.745 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.904 0.721 -6.617 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.673 -0.771 -7.507 1.00 0.00 H new ATOM 0 HG CYS A 21 0.805 0.684 -6.694 1.00 0.00 H new ATOM 309 N SER A 22 -1.168 0.857 -10.694 1.00 0.00 N ATOM 310 CA SER A 22 -0.702 0.381 -11.991 1.00 0.00 C ATOM 311 C SER A 22 0.577 -0.437 -11.842 1.00 0.00 C ATOM 312 O SER A 22 0.868 -1.311 -12.660 1.00 0.00 O ATOM 313 CB SER A 22 -0.459 1.561 -12.934 1.00 0.00 C ATOM 314 OG SER A 22 0.389 2.526 -12.335 1.00 0.00 O ATOM 0 H SER A 22 -0.709 1.707 -10.367 1.00 0.00 H new ATOM 0 HA SER A 22 -1.475 -0.260 -12.414 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.011 1.204 -13.861 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.411 2.022 -13.197 1.00 0.00 H new ATOM 0 HG SER A 22 0.530 3.269 -12.958 1.00 0.00 H new ATOM 320 N LYS A 23 1.338 -0.148 -10.792 1.00 0.00 N ATOM 321 CA LYS A 23 2.586 -0.856 -10.532 1.00 0.00 C ATOM 322 C LYS A 23 2.315 -2.245 -9.962 1.00 0.00 C ATOM 323 O LYS A 23 2.522 -3.255 -10.635 1.00 0.00 O ATOM 324 CB LYS A 23 3.458 -0.056 -9.562 1.00 0.00 C ATOM 325 CG LYS A 23 4.714 -0.790 -9.127 1.00 0.00 C ATOM 326 CD LYS A 23 5.724 0.157 -8.499 1.00 0.00 C ATOM 327 CE LYS A 23 6.878 -0.602 -7.862 1.00 0.00 C ATOM 328 NZ LYS A 23 7.457 0.137 -6.706 1.00 0.00 N ATOM 0 H LYS A 23 1.112 0.573 -10.106 1.00 0.00 H new ATOM 0 HA LYS A 23 3.115 -0.968 -11.478 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.742 0.885 -10.033 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.869 0.194 -8.679 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.452 -1.570 -8.412 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.164 -1.285 -9.988 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.109 0.836 -9.259 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.230 0.770 -7.745 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.530 -1.580 -7.530 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.654 -0.776 -8.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.240 -0.413 -6.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.812 1.060 -7.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.723 0.281 -5.983 1.00 0.00 H new ATOM 342 N CYS A 24 1.849 -2.288 -8.718 1.00 0.00 N ATOM 343 CA CYS A 24 1.549 -3.552 -8.057 1.00 0.00 C ATOM 344 C CYS A 24 0.192 -4.089 -8.502 1.00 0.00 C ATOM 345 O CYS A 24 0.057 -5.266 -8.834 1.00 0.00 O ATOM 346 CB CYS A 24 1.565 -3.373 -6.537 1.00 0.00 C ATOM 347 SG CYS A 24 0.268 -2.262 -5.905 1.00 0.00 S ATOM 0 H CYS A 24 1.671 -1.461 -8.148 1.00 0.00 H new ATOM 0 HA CYS A 24 2.316 -4.273 -8.340 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.453 -4.350 -6.066 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.539 -2.984 -6.238 1.00 0.00 H new ATOM 0 HG CYS A 24 0.288 -1.147 -6.573 1.00 0.00 H new ATOM 352 N GLY A 25 -0.812 -3.217 -8.506 1.00 0.00 N ATOM 353 CA GLY A 25 -2.145 -3.622 -8.912 1.00 0.00 C ATOM 354 C GLY A 25 -3.063 -3.863 -7.730 1.00 0.00 C ATOM 355 O GLY A 25 -3.917 -4.749 -7.770 1.00 0.00 O ATOM 0 H GLY A 25 -0.726 -2.237 -8.235 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.576 -2.852 -9.552 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.079 -4.532 -9.508 1.00 0.00 H new ATOM 359 N ILE A 26 -2.886 -3.075 -6.675 1.00 0.00 N ATOM 360 CA ILE A 26 -3.705 -3.208 -5.476 1.00 0.00 C ATOM 361 C ILE A 26 -4.800 -2.148 -5.438 1.00 0.00 C ATOM 362 O ILE A 26 -4.684 -1.099 -6.073 1.00 0.00 O ATOM 363 CB ILE A 26 -2.854 -3.097 -4.198 1.00 0.00 C ATOM 364 CG1 ILE A 26 -3.626 -3.643 -2.995 1.00 0.00 C ATOM 365 CG2 ILE A 26 -2.444 -1.652 -3.958 1.00 0.00 C ATOM 366 CD1 ILE A 26 -2.865 -3.544 -1.692 1.00 0.00 C ATOM 0 H ILE A 26 -2.183 -2.338 -6.626 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.161 -4.197 -5.514 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.951 -3.694 -4.328 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.566 -3.099 -2.900 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -3.879 -4.687 -3.180 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.843 -1.590 -3.051 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.860 -1.294 -4.806 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.335 -1.035 -3.845 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.473 -3.950 -0.884 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.938 -4.112 -1.768 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.635 -2.499 -1.484 1.00 0.00 H new ATOM 378 N ILE A 27 -5.861 -2.428 -4.689 1.00 0.00 N ATOM 379 CA ILE A 27 -6.976 -1.497 -4.566 1.00 0.00 C ATOM 380 C ILE A 27 -6.761 -0.532 -3.405 1.00 0.00 C ATOM 381 O ILE A 27 -6.379 -0.940 -2.308 1.00 0.00 O ATOM 382 CB ILE A 27 -8.310 -2.239 -4.362 1.00 0.00 C ATOM 383 CG1 ILE A 27 -8.514 -3.279 -5.466 1.00 0.00 C ATOM 384 CG2 ILE A 27 -9.467 -1.252 -4.336 1.00 0.00 C ATOM 385 CD1 ILE A 27 -8.647 -2.675 -6.847 1.00 0.00 C ATOM 0 H ILE A 27 -5.972 -3.292 -4.158 1.00 0.00 H new ATOM 0 HA ILE A 27 -7.022 -0.935 -5.499 1.00 0.00 H new ATOM 0 HB ILE A 27 -8.278 -2.756 -3.403 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -7.673 -3.972 -5.461 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -9.409 -3.861 -5.245 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -10.403 -1.792 -4.191 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -9.325 -0.546 -3.518 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -9.504 -0.709 -5.281 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -8.789 -3.470 -7.580 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -9.505 -2.003 -6.869 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -7.743 -2.116 -7.088 1.00 0.00 H new ATOM 397 N PHE A 28 -7.010 0.749 -3.653 1.00 0.00 N ATOM 398 CA PHE A 28 -6.845 1.773 -2.628 1.00 0.00 C ATOM 399 C PHE A 28 -7.722 2.986 -2.924 1.00 0.00 C ATOM 400 O PHE A 28 -8.218 3.149 -4.039 1.00 0.00 O ATOM 401 CB PHE A 28 -5.378 2.200 -2.535 1.00 0.00 C ATOM 402 CG PHE A 28 -4.926 3.046 -3.691 1.00 0.00 C ATOM 403 CD1 PHE A 28 -5.145 4.414 -3.692 1.00 0.00 C ATOM 404 CD2 PHE A 28 -4.282 2.473 -4.775 1.00 0.00 C ATOM 405 CE1 PHE A 28 -4.731 5.195 -4.755 1.00 0.00 C ATOM 406 CE2 PHE A 28 -3.865 3.249 -5.841 1.00 0.00 C ATOM 407 CZ PHE A 28 -4.089 4.611 -5.830 1.00 0.00 C ATOM 0 H PHE A 28 -7.327 1.103 -4.555 1.00 0.00 H new ATOM 0 HA PHE A 28 -7.154 1.348 -1.673 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.227 2.754 -1.609 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -4.751 1.310 -2.480 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -5.645 4.875 -2.853 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -4.103 1.408 -4.788 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -4.909 6.260 -4.745 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -3.365 2.790 -6.681 1.00 0.00 H new ATOM 0 HZ PHE A 28 -3.763 5.219 -6.661 1.00 0.00 H new ATOM 417 N ILE A 29 -7.908 3.833 -1.917 1.00 0.00 N ATOM 418 CA ILE A 29 -8.725 5.031 -2.069 1.00 0.00 C ATOM 419 C ILE A 29 -7.880 6.219 -2.517 1.00 0.00 C ATOM 420 O ILE A 29 -6.840 6.512 -1.927 1.00 0.00 O ATOM 421 CB ILE A 29 -9.443 5.393 -0.756 1.00 0.00 C ATOM 422 CG1 ILE A 29 -10.568 4.395 -0.473 1.00 0.00 C ATOM 423 CG2 ILE A 29 -9.991 6.811 -0.826 1.00 0.00 C ATOM 424 CD1 ILE A 29 -10.073 3.037 -0.028 1.00 0.00 C ATOM 0 H ILE A 29 -7.504 3.712 -0.988 1.00 0.00 H new ATOM 0 HA ILE A 29 -9.471 4.810 -2.832 1.00 0.00 H new ATOM 0 HB ILE A 29 -8.723 5.342 0.061 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -11.221 4.805 0.297 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.172 4.276 -1.373 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.496 7.053 0.109 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -9.171 7.511 -0.987 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -10.700 6.887 -1.651 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -10.924 2.381 0.155 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.444 2.606 -0.807 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -9.494 3.143 0.889 1.00 0.00 H new ATOM 623 N PRO A 40 -1.282 6.298 -10.558 1.00 0.00 N ATOM 624 CA PRO A 40 -2.191 5.756 -9.544 1.00 0.00 C ATOM 625 C PRO A 40 -1.454 4.966 -8.468 1.00 0.00 C ATOM 626 O PRO A 40 -2.071 4.259 -7.672 1.00 0.00 O ATOM 627 CB PRO A 40 -3.111 4.834 -10.349 1.00 0.00 C ATOM 628 CG PRO A 40 -2.307 4.443 -11.541 1.00 0.00 C ATOM 629 CD PRO A 40 -1.438 5.628 -11.860 1.00 0.00 C ATOM 0 HA PRO A 40 -2.719 6.544 -9.007 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.405 3.961 -9.766 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.028 5.346 -10.641 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -1.702 3.561 -11.332 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -2.953 4.194 -12.383 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.476 5.322 -12.272 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -1.906 6.283 -12.595 1.00 0.00 H new ATOM 637 N MET A 41 -0.131 5.091 -8.450 1.00 0.00 N ATOM 638 CA MET A 41 0.689 4.390 -7.469 1.00 0.00 C ATOM 639 C MET A 41 0.029 4.409 -6.094 1.00 0.00 C ATOM 640 O MET A 41 -0.310 5.471 -5.572 1.00 0.00 O ATOM 641 CB MET A 41 2.079 5.024 -7.389 1.00 0.00 C ATOM 642 CG MET A 41 2.909 4.830 -8.647 1.00 0.00 C ATOM 643 SD MET A 41 4.678 4.739 -8.306 1.00 0.00 S ATOM 644 CE MET A 41 4.980 2.991 -8.549 1.00 0.00 C ATOM 0 H MET A 41 0.396 5.671 -9.103 1.00 0.00 H new ATOM 0 HA MET A 41 0.788 3.353 -7.790 1.00 0.00 H new ATOM 0 HB2 MET A 41 1.972 6.091 -7.195 1.00 0.00 H new ATOM 0 HB3 MET A 41 2.615 4.598 -6.541 1.00 0.00 H new ATOM 0 HG2 MET A 41 2.592 3.916 -9.149 1.00 0.00 H new ATOM 0 HG3 MET A 41 2.717 5.654 -9.334 1.00 0.00 H new ATOM 0 HE1 MET A 41 5.801 2.671 -7.907 1.00 0.00 H new ATOM 0 HE2 MET A 41 4.081 2.428 -8.297 1.00 0.00 H new ATOM 0 HE3 MET A 41 5.242 2.808 -9.591 1.00 0.00 H new ATOM 654 N CYS A 42 -0.152 3.227 -5.514 1.00 0.00 N ATOM 655 CA CYS A 42 -0.773 3.108 -4.200 1.00 0.00 C ATOM 656 C CYS A 42 0.166 3.609 -3.107 1.00 0.00 C ATOM 657 O CYS A 42 1.379 3.684 -3.303 1.00 0.00 O ATOM 658 CB CYS A 42 -1.161 1.653 -3.927 1.00 0.00 C ATOM 659 SG CYS A 42 0.254 0.510 -3.838 1.00 0.00 S ATOM 0 H CYS A 42 0.122 2.338 -5.933 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.672 3.725 -4.193 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.712 1.605 -2.988 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.838 1.315 -4.712 1.00 0.00 H new ATOM 0 HG CYS A 42 0.110 -0.429 -4.726 1.00 0.00 H new ATOM 664 N GLU A 43 -0.404 3.951 -1.955 1.00 0.00 N ATOM 665 CA GLU A 43 0.383 4.445 -0.832 1.00 0.00 C ATOM 666 C GLU A 43 1.649 3.614 -0.646 1.00 0.00 C ATOM 667 O GLU A 43 2.736 4.155 -0.440 1.00 0.00 O ATOM 668 CB GLU A 43 -0.449 4.420 0.452 1.00 0.00 C ATOM 669 CG GLU A 43 -0.971 3.039 0.812 1.00 0.00 C ATOM 670 CD GLU A 43 -2.231 3.093 1.655 1.00 0.00 C ATOM 671 OE1 GLU A 43 -3.104 3.937 1.362 1.00 0.00 O ATOM 672 OE2 GLU A 43 -2.343 2.293 2.607 1.00 0.00 O ATOM 0 H GLU A 43 -1.407 3.895 -1.776 1.00 0.00 H new ATOM 0 HA GLU A 43 0.673 5.473 -1.050 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.158 4.796 1.276 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -1.293 5.101 0.341 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.174 2.482 -0.102 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -0.199 2.493 1.354 1.00 0.00 H new ATOM 679 N LYS A 44 1.501 2.296 -0.721 1.00 0.00 N ATOM 680 CA LYS A 44 2.631 1.388 -0.563 1.00 0.00 C ATOM 681 C LYS A 44 3.749 1.736 -1.541 1.00 0.00 C ATOM 682 O LYS A 44 4.851 2.107 -1.133 1.00 0.00 O ATOM 683 CB LYS A 44 2.183 -0.059 -0.778 1.00 0.00 C ATOM 684 CG LYS A 44 3.329 -1.056 -0.785 1.00 0.00 C ATOM 685 CD LYS A 44 2.880 -2.425 -0.304 1.00 0.00 C ATOM 686 CE LYS A 44 2.311 -3.258 -1.442 1.00 0.00 C ATOM 687 NZ LYS A 44 0.981 -2.758 -1.885 1.00 0.00 N ATOM 0 H LYS A 44 0.609 1.832 -0.890 1.00 0.00 H new ATOM 0 HA LYS A 44 3.013 1.496 0.452 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.479 -0.333 0.008 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.647 -0.128 -1.725 1.00 0.00 H new ATOM 0 HG2 LYS A 44 3.734 -1.139 -1.793 1.00 0.00 H new ATOM 0 HG3 LYS A 44 4.134 -0.691 -0.147 1.00 0.00 H new ATOM 0 HD2 LYS A 44 3.724 -2.949 0.145 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.126 -2.309 0.475 1.00 0.00 H new ATOM 0 HE2 LYS A 44 3.003 -3.243 -2.284 1.00 0.00 H new ATOM 0 HE3 LYS A 44 2.220 -4.296 -1.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 0.427 -3.546 -2.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 0.475 -2.350 -1.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 1.110 -2.028 -2.615 1.00 0.00 H new ATOM 701 N CYS A 45 3.459 1.615 -2.832 1.00 0.00 N ATOM 702 CA CYS A 45 4.439 1.917 -3.868 1.00 0.00 C ATOM 703 C CYS A 45 5.007 3.322 -3.686 1.00 0.00 C ATOM 704 O CYS A 45 6.222 3.518 -3.694 1.00 0.00 O ATOM 705 CB CYS A 45 3.804 1.787 -5.254 1.00 0.00 C ATOM 706 SG CYS A 45 3.501 0.068 -5.773 1.00 0.00 S ATOM 0 H CYS A 45 2.552 1.310 -3.186 1.00 0.00 H new ATOM 0 HA CYS A 45 5.255 1.200 -3.781 1.00 0.00 H new ATOM 0 HB2 CYS A 45 2.859 2.330 -5.261 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.453 2.267 -5.986 1.00 0.00 H new ATOM 0 HG CYS A 45 2.355 -0.330 -5.307 1.00 0.00 H new ATOM 711 N ARG A 46 4.118 4.297 -3.523 1.00 0.00 N ATOM 712 CA ARG A 46 4.529 5.684 -3.341 1.00 0.00 C ATOM 713 C ARG A 46 5.809 5.767 -2.514 1.00 0.00 C ATOM 714 O ARG A 46 6.815 6.318 -2.960 1.00 0.00 O ATOM 715 CB ARG A 46 3.416 6.483 -2.661 1.00 0.00 C ATOM 716 CG ARG A 46 2.259 6.823 -3.585 1.00 0.00 C ATOM 717 CD ARG A 46 1.353 7.882 -2.976 1.00 0.00 C ATOM 718 NE ARG A 46 1.814 9.235 -3.276 1.00 0.00 N ATOM 719 CZ ARG A 46 1.730 9.790 -4.480 1.00 0.00 C ATOM 720 NH1 ARG A 46 1.205 9.111 -5.491 1.00 0.00 N ATOM 721 NH2 ARG A 46 2.171 11.026 -4.675 1.00 0.00 N ATOM 0 H ARG A 46 3.108 4.152 -3.513 1.00 0.00 H new ATOM 0 HA ARG A 46 4.724 6.112 -4.325 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.037 5.913 -1.813 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.835 7.407 -2.262 1.00 0.00 H new ATOM 0 HG2 ARG A 46 2.647 7.179 -4.539 1.00 0.00 H new ATOM 0 HG3 ARG A 46 1.680 5.923 -3.792 1.00 0.00 H new ATOM 0 HD2 ARG A 46 0.339 7.752 -3.354 1.00 0.00 H new ATOM 0 HD3 ARG A 46 1.310 7.745 -1.896 1.00 0.00 H new ATOM 0 HE ARG A 46 2.223 9.784 -2.520 1.00 0.00 H new ATOM 0 HH11 ARG A 46 0.865 8.161 -5.345 1.00 0.00 H new ATOM 0 HH12 ARG A 46 1.142 9.539 -6.415 1.00 0.00 H new ATOM 0 HH21 ARG A 46 2.575 11.551 -3.900 1.00 0.00 H new ATOM 0 HH22 ARG A 46 2.106 11.451 -5.600 1.00 0.00 H new