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 176:sc= -2.02 USER MOD Set 1.2: A 24 CYS SG : rot -46:sc= -2.12! USER MOD Set 1.3: A 42 CYS SG : rot -117:sc= -4.63! USER MOD Set 1.4: A 45 CYS SG : rot 79:sc= -1.66 USER MOD Single : A 18 SER OG : rot 19:sc= 0.244 USER MOD Single : A 19 GLN : amide:sc= -2.4 K(o=-2.4,f=-6.3!) 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 -177:sc= -6.26! (180deg=-6.62!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 249 N SER A 18 -12.166 4.384 -5.108 1.00 0.00 N ATOM 250 CA SER A 18 -11.197 3.295 -5.050 1.00 0.00 C ATOM 251 C SER A 18 -10.563 3.058 -6.418 1.00 0.00 C ATOM 252 O SER A 18 -11.231 2.622 -7.355 1.00 0.00 O ATOM 253 CB SER A 18 -11.868 2.012 -4.557 1.00 0.00 C ATOM 254 OG SER A 18 -12.664 2.261 -3.411 1.00 0.00 O ATOM 0 HA SER A 18 -10.412 3.578 -4.349 1.00 0.00 H new ATOM 0 HB2 SER A 18 -12.488 1.594 -5.350 1.00 0.00 H new ATOM 0 HB3 SER A 18 -11.108 1.268 -4.321 1.00 0.00 H new ATOM 0 HG SER A 18 -12.863 3.219 -3.353 1.00 0.00 H new ATOM 260 N GLN A 19 -9.271 3.349 -6.523 1.00 0.00 N ATOM 261 CA GLN A 19 -8.547 3.168 -7.775 1.00 0.00 C ATOM 262 C GLN A 19 -7.644 1.940 -7.710 1.00 0.00 C ATOM 263 O GLN A 19 -7.313 1.456 -6.627 1.00 0.00 O ATOM 264 CB GLN A 19 -7.715 4.411 -8.092 1.00 0.00 C ATOM 265 CG GLN A 19 -7.547 4.668 -9.581 1.00 0.00 C ATOM 266 CD GLN A 19 -6.301 5.473 -9.898 1.00 0.00 C ATOM 267 OE1 GLN A 19 -5.373 5.544 -9.092 1.00 0.00 O ATOM 268 NE2 GLN A 19 -6.275 6.083 -11.077 1.00 0.00 N ATOM 0 H GLN A 19 -8.704 3.711 -5.756 1.00 0.00 H new ATOM 0 HA GLN A 19 -9.278 3.017 -8.569 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -8.186 5.280 -7.633 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -6.730 4.305 -7.637 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -7.503 3.715 -10.108 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -8.423 5.198 -9.955 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -7.067 5.996 -11.714 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -5.463 6.638 -11.346 1.00 0.00 H new ATOM 277 N LYS A 20 -7.248 1.440 -8.876 1.00 0.00 N ATOM 278 CA LYS A 20 -6.383 0.269 -8.953 1.00 0.00 C ATOM 279 C LYS A 20 -4.961 0.668 -9.335 1.00 0.00 C ATOM 280 O LYS A 20 -4.692 1.018 -10.484 1.00 0.00 O ATOM 281 CB LYS A 20 -6.934 -0.732 -9.970 1.00 0.00 C ATOM 282 CG LYS A 20 -6.018 -1.918 -10.214 1.00 0.00 C ATOM 283 CD LYS A 20 -6.661 -2.940 -11.136 1.00 0.00 C ATOM 284 CE LYS A 20 -5.870 -4.239 -11.168 1.00 0.00 C ATOM 285 NZ LYS A 20 -4.725 -4.168 -12.117 1.00 0.00 N ATOM 0 H LYS A 20 -7.513 1.828 -9.781 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.359 -0.199 -7.969 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.901 -1.096 -9.622 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.109 -0.218 -10.915 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.081 -1.571 -10.651 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.771 -2.390 -9.263 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.679 -3.141 -10.804 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.730 -2.530 -12.144 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.499 -4.463 -10.168 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.529 -5.058 -11.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.211 -5.072 -12.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.080 -3.979 -13.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.082 -3.403 -11.829 1.00 0.00 H new ATOM 299 N CYS A 21 -4.054 0.611 -8.365 1.00 0.00 N ATOM 300 CA CYS A 21 -2.660 0.965 -8.600 1.00 0.00 C ATOM 301 C CYS A 21 -2.144 0.321 -9.884 1.00 0.00 C ATOM 302 O CYS A 21 -2.699 -0.669 -10.360 1.00 0.00 O ATOM 303 CB CYS A 21 -1.795 0.530 -7.415 1.00 0.00 C ATOM 304 SG CYS A 21 -0.003 0.625 -7.728 1.00 0.00 S ATOM 0 H CYS A 21 -4.260 0.323 -7.409 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.599 2.048 -8.708 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.036 1.154 -6.554 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.053 -0.495 -7.148 1.00 0.00 H new ATOM 0 HG CYS A 21 0.644 0.321 -6.642 1.00 0.00 H new ATOM 309 N SER A 22 -1.078 0.890 -10.438 1.00 0.00 N ATOM 310 CA SER A 22 -0.489 0.375 -11.668 1.00 0.00 C ATOM 311 C SER A 22 0.818 -0.358 -11.379 1.00 0.00 C ATOM 312 O SER A 22 1.115 -1.386 -11.988 1.00 0.00 O ATOM 313 CB SER A 22 -0.240 1.516 -12.657 1.00 0.00 C ATOM 314 OG SER A 22 0.106 1.015 -13.937 1.00 0.00 O ATOM 0 H SER A 22 -0.605 1.708 -10.054 1.00 0.00 H new ATOM 0 HA SER A 22 -1.192 -0.332 -12.110 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.133 2.136 -12.735 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.560 2.156 -12.285 1.00 0.00 H new ATOM 0 HG SER A 22 0.258 1.763 -14.551 1.00 0.00 H new ATOM 320 N LYS A 23 1.596 0.180 -10.446 1.00 0.00 N ATOM 321 CA LYS A 23 2.871 -0.421 -10.073 1.00 0.00 C ATOM 322 C LYS A 23 2.685 -1.876 -9.653 1.00 0.00 C ATOM 323 O LYS A 23 3.243 -2.786 -10.267 1.00 0.00 O ATOM 324 CB LYS A 23 3.518 0.371 -8.935 1.00 0.00 C ATOM 325 CG LYS A 23 4.796 -0.257 -8.407 1.00 0.00 C ATOM 326 CD LYS A 23 6.001 0.146 -9.241 1.00 0.00 C ATOM 327 CE LYS A 23 6.242 -0.833 -10.380 1.00 0.00 C ATOM 328 NZ LYS A 23 7.592 -0.659 -10.984 1.00 0.00 N ATOM 0 H LYS A 23 1.366 1.032 -9.934 1.00 0.00 H new ATOM 0 HA LYS A 23 3.526 -0.394 -10.944 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.736 1.380 -9.284 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.804 0.464 -8.117 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.951 0.047 -7.372 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.697 -1.343 -8.410 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.847 1.146 -9.646 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.886 0.192 -8.606 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.138 -1.853 -10.010 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.480 -0.693 -11.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.718 -1.344 -11.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.682 0.307 -11.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.320 -0.818 -10.258 1.00 0.00 H new ATOM 342 N CYS A 24 1.896 -2.088 -8.605 1.00 0.00 N ATOM 343 CA CYS A 24 1.635 -3.432 -8.103 1.00 0.00 C ATOM 344 C CYS A 24 0.275 -3.935 -8.577 1.00 0.00 C ATOM 345 O CYS A 24 0.148 -5.065 -9.045 1.00 0.00 O ATOM 346 CB CYS A 24 1.693 -3.448 -6.574 1.00 0.00 C ATOM 347 SG CYS A 24 0.252 -2.679 -5.767 1.00 0.00 S ATOM 0 H CYS A 24 1.426 -1.346 -8.087 1.00 0.00 H new ATOM 0 HA CYS A 24 2.405 -4.096 -8.496 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.778 -4.481 -6.235 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.596 -2.931 -6.250 1.00 0.00 H new ATOM 0 HG CYS A 24 -0.012 -1.543 -6.342 1.00 0.00 H new ATOM 352 N GLY A 25 -0.740 -3.085 -8.452 1.00 0.00 N ATOM 353 CA GLY A 25 -2.078 -3.461 -8.872 1.00 0.00 C ATOM 354 C GLY A 25 -2.996 -3.743 -7.699 1.00 0.00 C ATOM 355 O GLY A 25 -3.853 -4.624 -7.771 1.00 0.00 O ATOM 0 H GLY A 25 -0.660 -2.144 -8.068 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.503 -2.661 -9.478 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.021 -4.346 -9.506 1.00 0.00 H new ATOM 359 N ILE A 26 -2.815 -2.996 -6.615 1.00 0.00 N ATOM 360 CA ILE A 26 -3.634 -3.171 -5.422 1.00 0.00 C ATOM 361 C ILE A 26 -4.724 -2.107 -5.342 1.00 0.00 C ATOM 362 O ILE A 26 -4.602 -1.033 -5.931 1.00 0.00 O ATOM 363 CB ILE A 26 -2.781 -3.113 -4.141 1.00 0.00 C ATOM 364 CG1 ILE A 26 -3.591 -3.606 -2.940 1.00 0.00 C ATOM 365 CG2 ILE A 26 -2.280 -1.697 -3.902 1.00 0.00 C ATOM 366 CD1 ILE A 26 -2.842 -3.519 -1.629 1.00 0.00 C ATOM 0 H ILE A 26 -2.109 -2.264 -6.538 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.096 -4.155 -5.498 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.918 -3.767 -4.267 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.507 -3.020 -2.865 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -3.887 -4.641 -3.112 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.679 -1.672 -2.993 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.671 -1.379 -4.748 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.130 -1.024 -3.793 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.477 -3.885 -0.822 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.939 -4.127 -1.685 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.569 -2.482 -1.434 1.00 0.00 H new ATOM 378 N ILE A 27 -5.789 -2.413 -4.608 1.00 0.00 N ATOM 379 CA ILE A 27 -6.899 -1.483 -4.449 1.00 0.00 C ATOM 380 C ILE A 27 -6.624 -0.485 -3.329 1.00 0.00 C ATOM 381 O ILE A 27 -6.319 -0.871 -2.200 1.00 0.00 O ATOM 382 CB ILE A 27 -8.216 -2.223 -4.149 1.00 0.00 C ATOM 383 CG1 ILE A 27 -8.566 -3.172 -5.297 1.00 0.00 C ATOM 384 CG2 ILE A 27 -9.342 -1.228 -3.915 1.00 0.00 C ATOM 385 CD1 ILE A 27 -8.741 -2.472 -6.627 1.00 0.00 C ATOM 0 H ILE A 27 -5.906 -3.298 -4.114 1.00 0.00 H new ATOM 0 HA ILE A 27 -6.999 -0.948 -5.393 1.00 0.00 H new ATOM 0 HB ILE A 27 -8.085 -2.813 -3.242 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -7.780 -3.922 -5.391 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -9.486 -3.703 -5.051 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -10.266 -1.767 -3.704 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -9.093 -0.589 -3.067 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -9.475 -0.614 -4.805 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -8.988 -3.206 -7.395 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -9.547 -1.742 -6.551 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -7.815 -1.964 -6.895 1.00 0.00 H new ATOM 397 N PHE A 28 -6.734 0.800 -3.649 1.00 0.00 N ATOM 398 CA PHE A 28 -6.498 1.855 -2.670 1.00 0.00 C ATOM 399 C PHE A 28 -7.463 3.018 -2.880 1.00 0.00 C ATOM 400 O PHE A 28 -8.199 3.057 -3.866 1.00 0.00 O ATOM 401 CB PHE A 28 -5.054 2.352 -2.763 1.00 0.00 C ATOM 402 CG PHE A 28 -4.800 3.236 -3.950 1.00 0.00 C ATOM 403 CD1 PHE A 28 -5.226 4.555 -3.952 1.00 0.00 C ATOM 404 CD2 PHE A 28 -4.134 2.750 -5.063 1.00 0.00 C ATOM 405 CE1 PHE A 28 -4.994 5.370 -5.044 1.00 0.00 C ATOM 406 CE2 PHE A 28 -3.898 3.561 -6.157 1.00 0.00 C ATOM 407 CZ PHE A 28 -4.329 4.873 -6.147 1.00 0.00 C ATOM 0 H PHE A 28 -6.985 1.136 -4.579 1.00 0.00 H new ATOM 0 HA PHE A 28 -6.669 1.440 -1.677 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -4.807 2.899 -1.853 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -4.385 1.493 -2.810 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -5.745 4.950 -3.091 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -3.795 1.725 -5.076 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -5.333 6.395 -5.034 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -3.377 3.169 -7.018 1.00 0.00 H new ATOM 0 HZ PHE A 28 -4.146 5.509 -7.000 1.00 0.00 H new ATOM 417 N ILE A 29 -7.453 3.963 -1.946 1.00 0.00 N ATOM 418 CA ILE A 29 -8.326 5.127 -2.028 1.00 0.00 C ATOM 419 C ILE A 29 -7.565 6.351 -2.524 1.00 0.00 C ATOM 420 O ILE A 29 -6.535 6.725 -1.962 1.00 0.00 O ATOM 421 CB ILE A 29 -8.963 5.451 -0.664 1.00 0.00 C ATOM 422 CG1 ILE A 29 -9.713 4.231 -0.124 1.00 0.00 C ATOM 423 CG2 ILE A 29 -9.900 6.643 -0.786 1.00 0.00 C ATOM 424 CD1 ILE A 29 -10.861 3.789 -1.005 1.00 0.00 C ATOM 0 H ILE A 29 -6.850 3.945 -1.124 1.00 0.00 H new ATOM 0 HA ILE A 29 -9.115 4.880 -2.738 1.00 0.00 H new ATOM 0 HB ILE A 29 -8.170 5.707 0.038 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -9.012 3.404 -0.012 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -10.096 4.461 0.870 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.342 6.859 0.187 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -9.340 7.512 -1.131 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -10.690 6.413 -1.501 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.347 2.920 -0.561 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -11.583 4.601 -1.097 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.482 3.527 -1.993 1.00 0.00 H new ATOM 623 N PRO A 40 -1.021 6.098 -11.274 1.00 0.00 N ATOM 624 CA PRO A 40 -1.801 5.672 -10.108 1.00 0.00 C ATOM 625 C PRO A 40 -1.067 4.633 -9.267 1.00 0.00 C ATOM 626 O PRO A 40 -1.056 3.448 -9.599 1.00 0.00 O ATOM 627 CB PRO A 40 -3.062 5.065 -10.728 1.00 0.00 C ATOM 628 CG PRO A 40 -2.642 4.628 -12.089 1.00 0.00 C ATOM 629 CD PRO A 40 -1.601 5.615 -12.538 1.00 0.00 C ATOM 0 HA PRO A 40 -2.000 6.499 -9.426 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.428 4.225 -10.138 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.869 5.795 -10.778 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.237 3.616 -12.066 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.490 4.616 -12.774 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.849 5.145 -13.172 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.041 6.428 -13.115 1.00 0.00 H new ATOM 637 N MET A 41 -0.457 5.085 -8.177 1.00 0.00 N ATOM 638 CA MET A 41 0.278 4.193 -7.288 1.00 0.00 C ATOM 639 C MET A 41 -0.367 4.150 -5.906 1.00 0.00 C ATOM 640 O MET A 41 -0.911 5.148 -5.433 1.00 0.00 O ATOM 641 CB MET A 41 1.736 4.643 -7.169 1.00 0.00 C ATOM 642 CG MET A 41 2.600 4.221 -8.347 1.00 0.00 C ATOM 643 SD MET A 41 4.326 4.701 -8.149 1.00 0.00 S ATOM 644 CE MET A 41 5.156 3.189 -8.630 1.00 0.00 C ATOM 0 H MET A 41 -0.457 6.063 -7.888 1.00 0.00 H new ATOM 0 HA MET A 41 0.249 3.191 -7.715 1.00 0.00 H new ATOM 0 HB2 MET A 41 1.766 5.729 -7.077 1.00 0.00 H new ATOM 0 HB3 MET A 41 2.161 4.234 -6.252 1.00 0.00 H new ATOM 0 HG2 MET A 41 2.539 3.139 -8.468 1.00 0.00 H new ATOM 0 HG3 MET A 41 2.205 4.667 -9.260 1.00 0.00 H new ATOM 0 HE1 MET A 41 6.232 3.310 -8.509 1.00 0.00 H new ATOM 0 HE2 MET A 41 4.810 2.368 -8.002 1.00 0.00 H new ATOM 0 HE3 MET A 41 4.931 2.967 -9.673 1.00 0.00 H new ATOM 654 N CYS A 42 -0.303 2.989 -5.264 1.00 0.00 N ATOM 655 CA CYS A 42 -0.881 2.815 -3.937 1.00 0.00 C ATOM 656 C CYS A 42 0.112 3.227 -2.853 1.00 0.00 C ATOM 657 O CYS A 42 1.322 3.076 -3.017 1.00 0.00 O ATOM 658 CB CYS A 42 -1.306 1.360 -3.729 1.00 0.00 C ATOM 659 SG CYS A 42 0.075 0.172 -3.748 1.00 0.00 S ATOM 0 H CYS A 42 0.144 2.154 -5.642 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.759 3.456 -3.864 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.829 1.278 -2.776 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.018 1.086 -4.508 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.071 -0.647 -4.747 1.00 0.00 H new ATOM 664 N GLU A 43 -0.410 3.746 -1.746 1.00 0.00 N ATOM 665 CA GLU A 43 0.430 4.179 -0.636 1.00 0.00 C ATOM 666 C GLU A 43 1.675 3.304 -0.523 1.00 0.00 C ATOM 667 O GLU A 43 2.767 3.793 -0.233 1.00 0.00 O ATOM 668 CB GLU A 43 -0.357 4.137 0.675 1.00 0.00 C ATOM 669 CG GLU A 43 -0.886 2.756 1.024 1.00 0.00 C ATOM 670 CD GLU A 43 0.103 1.939 1.831 1.00 0.00 C ATOM 671 OE1 GLU A 43 0.927 2.545 2.548 1.00 0.00 O ATOM 672 OE2 GLU A 43 0.054 0.694 1.746 1.00 0.00 O ATOM 0 H GLU A 43 -1.410 3.877 -1.594 1.00 0.00 H new ATOM 0 HA GLU A 43 0.744 5.205 -0.830 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.283 4.487 1.485 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -1.195 4.831 0.609 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.813 2.858 1.588 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -1.129 2.222 0.106 1.00 0.00 H new ATOM 679 N LYS A 44 1.502 2.007 -0.752 1.00 0.00 N ATOM 680 CA LYS A 44 2.610 1.062 -0.677 1.00 0.00 C ATOM 681 C LYS A 44 3.701 1.421 -1.681 1.00 0.00 C ATOM 682 O LYS A 44 4.855 1.634 -1.309 1.00 0.00 O ATOM 683 CB LYS A 44 2.111 -0.362 -0.937 1.00 0.00 C ATOM 684 CG LYS A 44 3.136 -1.434 -0.610 1.00 0.00 C ATOM 685 CD LYS A 44 2.468 -2.731 -0.184 1.00 0.00 C ATOM 686 CE LYS A 44 3.442 -3.899 -0.226 1.00 0.00 C ATOM 687 NZ LYS A 44 2.749 -5.189 -0.501 1.00 0.00 N ATOM 0 H LYS A 44 0.604 1.586 -0.991 1.00 0.00 H new ATOM 0 HA LYS A 44 3.033 1.115 0.326 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.213 -0.537 -0.345 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.825 -0.452 -1.985 1.00 0.00 H new ATOM 0 HG2 LYS A 44 3.764 -1.616 -1.482 1.00 0.00 H new ATOM 0 HG3 LYS A 44 3.791 -1.082 0.187 1.00 0.00 H new ATOM 0 HD2 LYS A 44 2.071 -2.623 0.825 1.00 0.00 H new ATOM 0 HD3 LYS A 44 1.622 -2.938 -0.839 1.00 0.00 H new ATOM 0 HE2 LYS A 44 4.193 -3.719 -0.996 1.00 0.00 H new ATOM 0 HE3 LYS A 44 3.970 -3.966 0.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 3.446 -5.960 -0.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.050 -5.374 0.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 2.266 -5.134 -1.420 1.00 0.00 H new ATOM 701 N CYS A 45 3.328 1.488 -2.955 1.00 0.00 N ATOM 702 CA CYS A 45 4.273 1.822 -4.013 1.00 0.00 C ATOM 703 C CYS A 45 4.610 3.311 -3.991 1.00 0.00 C ATOM 704 O CYS A 45 5.780 3.693 -4.000 1.00 0.00 O ATOM 705 CB CYS A 45 3.701 1.438 -5.378 1.00 0.00 C ATOM 706 SG CYS A 45 3.191 -0.306 -5.506 1.00 0.00 S ATOM 0 H CYS A 45 2.377 1.315 -3.279 1.00 0.00 H new ATOM 0 HA CYS A 45 5.189 1.257 -3.839 1.00 0.00 H new ATOM 0 HB2 CYS A 45 2.842 2.073 -5.592 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.448 1.644 -6.144 1.00 0.00 H new ATOM 0 HG CYS A 45 2.037 -0.464 -4.929 1.00 0.00 H new ATOM 711 N ARG A 46 3.576 4.145 -3.962 1.00 0.00 N ATOM 712 CA ARG A 46 3.761 5.591 -3.939 1.00 0.00 C ATOM 713 C ARG A 46 5.029 5.965 -3.178 1.00 0.00 C ATOM 714 O ARG A 46 6.010 6.418 -3.768 1.00 0.00 O ATOM 715 CB ARG A 46 2.549 6.272 -3.300 1.00 0.00 C ATOM 716 CG ARG A 46 1.276 6.146 -4.121 1.00 0.00 C ATOM 717 CD ARG A 46 0.268 7.224 -3.754 1.00 0.00 C ATOM 718 NE ARG A 46 -0.486 6.880 -2.551 1.00 0.00 N ATOM 719 CZ ARG A 46 -1.212 7.755 -1.863 1.00 0.00 C ATOM 720 NH1 ARG A 46 -1.282 9.019 -2.259 1.00 0.00 N ATOM 721 NH2 ARG A 46 -1.870 7.367 -0.779 1.00 0.00 N ATOM 0 H ARG A 46 2.601 3.844 -3.954 1.00 0.00 H new ATOM 0 HA ARG A 46 3.861 5.936 -4.968 1.00 0.00 H new ATOM 0 HB2 ARG A 46 2.379 5.841 -2.313 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.773 7.328 -3.152 1.00 0.00 H new ATOM 0 HG2 ARG A 46 1.517 6.218 -5.182 1.00 0.00 H new ATOM 0 HG3 ARG A 46 0.834 5.163 -3.960 1.00 0.00 H new ATOM 0 HD2 ARG A 46 0.788 8.169 -3.598 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -0.422 7.373 -4.584 1.00 0.00 H new ATOM 0 HE ARG A 46 -0.453 5.915 -2.221 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -0.778 9.321 -3.093 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -1.840 9.689 -1.730 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -1.819 6.396 -0.472 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -2.427 8.040 -0.252 1.00 0.00 H new