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 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 41 MET CE :methyl 173:sc= -4.14! (180deg=-4.37!) USER MOD Set 2.1: A 21 CYS SG : rot 178:sc= -1.06 USER MOD Set 2.2: A 24 CYS SG : rot -48:sc= -1.55! USER MOD Set 2.3: A 42 CYS SG : rot -125:sc= -2.98! USER MOD Set 2.4: A 45 CYS SG : rot 83:sc= -2.15 USER MOD Single : A 18 SER OG : rot 27:sc= 0.123 USER MOD Single : A 19 GLN : amide:sc= -0.0301 X(o=-0.03,f=-0.5) USER MOD Single : A 20 LYS NZ :NH3+ 143:sc= 0.186 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= -0.0001 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 249 N SER A 18 -12.164 4.287 -5.094 1.00 0.00 N ATOM 250 CA SER A 18 -11.068 3.325 -5.072 1.00 0.00 C ATOM 251 C SER A 18 -10.465 3.157 -6.464 1.00 0.00 C ATOM 252 O SER A 18 -11.164 2.818 -7.417 1.00 0.00 O ATOM 253 CB SER A 18 -11.558 1.974 -4.550 1.00 0.00 C ATOM 254 OG SER A 18 -12.193 2.114 -3.291 1.00 0.00 O ATOM 0 HA SER A 18 -10.296 3.706 -4.404 1.00 0.00 H new ATOM 0 HB2 SER A 18 -12.254 1.535 -5.265 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.716 1.287 -4.462 1.00 0.00 H new ATOM 0 HG SER A 18 -12.564 3.018 -3.210 1.00 0.00 H new ATOM 260 N GLN A 19 -9.162 3.396 -6.570 1.00 0.00 N ATOM 261 CA GLN A 19 -8.464 3.272 -7.844 1.00 0.00 C ATOM 262 C GLN A 19 -7.506 2.085 -7.827 1.00 0.00 C ATOM 263 O GLN A 19 -6.946 1.741 -6.786 1.00 0.00 O ATOM 264 CB GLN A 19 -7.696 4.558 -8.156 1.00 0.00 C ATOM 265 CG GLN A 19 -7.222 4.648 -9.598 1.00 0.00 C ATOM 266 CD GLN A 19 -8.292 5.178 -10.532 1.00 0.00 C ATOM 267 OE1 GLN A 19 -8.979 6.151 -10.219 1.00 0.00 O ATOM 268 NE2 GLN A 19 -8.440 4.540 -11.687 1.00 0.00 N ATOM 0 H GLN A 19 -8.569 3.677 -5.789 1.00 0.00 H new ATOM 0 HA GLN A 19 -9.208 3.104 -8.622 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -8.334 5.414 -7.938 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -6.833 4.626 -7.494 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.347 5.296 -9.649 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -6.907 3.660 -9.935 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -7.849 3.738 -11.906 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -9.145 4.852 -12.355 1.00 0.00 H new ATOM 277 N LYS A 20 -7.324 1.462 -8.986 1.00 0.00 N ATOM 278 CA LYS A 20 -6.434 0.314 -9.106 1.00 0.00 C ATOM 279 C LYS A 20 -5.018 0.757 -9.460 1.00 0.00 C ATOM 280 O LYS A 20 -4.790 1.365 -10.506 1.00 0.00 O ATOM 281 CB LYS A 20 -6.957 -0.654 -10.170 1.00 0.00 C ATOM 282 CG LYS A 20 -6.215 -1.979 -10.204 1.00 0.00 C ATOM 283 CD LYS A 20 -7.068 -3.079 -10.814 1.00 0.00 C ATOM 284 CE LYS A 20 -6.343 -4.417 -10.802 1.00 0.00 C ATOM 285 NZ LYS A 20 -6.495 -5.119 -9.497 1.00 0.00 N ATOM 0 H LYS A 20 -7.782 1.733 -9.856 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.407 -0.194 -8.142 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.015 -0.844 -9.988 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -6.882 -0.180 -11.149 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.296 -1.868 -10.780 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.925 -2.261 -9.192 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -8.003 -3.165 -10.260 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.328 -2.814 -11.839 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.732 -5.048 -11.601 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.284 -4.258 -11.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.584 -6.142 -9.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.660 -4.935 -8.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.347 -4.771 -9.013 1.00 0.00 H new ATOM 299 N CYS A 21 -4.069 0.449 -8.582 1.00 0.00 N ATOM 300 CA CYS A 21 -2.675 0.814 -8.801 1.00 0.00 C ATOM 301 C CYS A 21 -2.163 0.240 -10.119 1.00 0.00 C ATOM 302 O CYS A 21 -2.751 -0.687 -10.674 1.00 0.00 O ATOM 303 CB CYS A 21 -1.807 0.316 -7.644 1.00 0.00 C ATOM 304 SG CYS A 21 -0.059 0.814 -7.758 1.00 0.00 S ATOM 0 H CYS A 21 -4.241 -0.053 -7.711 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.614 1.901 -8.850 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.220 0.690 -6.707 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.862 -0.772 -7.605 1.00 0.00 H new ATOM 0 HG CYS A 21 0.584 0.383 -6.713 1.00 0.00 H new ATOM 309 N SER A 22 -1.063 0.799 -10.614 1.00 0.00 N ATOM 310 CA SER A 22 -0.473 0.346 -11.868 1.00 0.00 C ATOM 311 C SER A 22 0.815 -0.431 -11.613 1.00 0.00 C ATOM 312 O SER A 22 1.136 -1.377 -12.332 1.00 0.00 O ATOM 313 CB SER A 22 -0.190 1.538 -12.783 1.00 0.00 C ATOM 314 OG SER A 22 1.112 2.053 -12.563 1.00 0.00 O ATOM 0 H SER A 22 -0.563 1.566 -10.166 1.00 0.00 H new ATOM 0 HA SER A 22 -1.186 -0.317 -12.358 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.293 1.233 -13.824 1.00 0.00 H new ATOM 0 HB3 SER A 22 -0.928 2.320 -12.606 1.00 0.00 H new ATOM 0 HG SER A 22 1.269 2.813 -13.161 1.00 0.00 H new ATOM 320 N LYS A 23 1.550 -0.024 -10.584 1.00 0.00 N ATOM 321 CA LYS A 23 2.803 -0.680 -10.231 1.00 0.00 C ATOM 322 C LYS A 23 2.553 -2.104 -9.742 1.00 0.00 C ATOM 323 O LYS A 23 2.958 -3.072 -10.385 1.00 0.00 O ATOM 324 CB LYS A 23 3.535 0.120 -9.151 1.00 0.00 C ATOM 325 CG LYS A 23 4.797 -0.557 -8.643 1.00 0.00 C ATOM 326 CD LYS A 23 6.021 -0.113 -9.425 1.00 0.00 C ATOM 327 CE LYS A 23 7.308 -0.484 -8.704 1.00 0.00 C ATOM 328 NZ LYS A 23 7.736 0.577 -7.752 1.00 0.00 N ATOM 0 H LYS A 23 1.299 0.758 -9.979 1.00 0.00 H new ATOM 0 HA LYS A 23 3.425 -0.725 -11.125 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.794 1.101 -9.550 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.859 0.286 -8.312 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.935 -0.326 -7.587 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.687 -1.639 -8.721 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.010 -0.574 -10.413 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.986 0.966 -9.577 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.165 -1.420 -8.164 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.098 -0.655 -9.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.616 0.286 -7.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.897 1.464 -8.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.994 0.723 -7.038 1.00 0.00 H new ATOM 342 N CYS A 24 1.881 -2.223 -8.601 1.00 0.00 N ATOM 343 CA CYS A 24 1.576 -3.528 -8.027 1.00 0.00 C ATOM 344 C CYS A 24 0.196 -4.008 -8.469 1.00 0.00 C ATOM 345 O CYS A 24 0.024 -5.162 -8.859 1.00 0.00 O ATOM 346 CB CYS A 24 1.640 -3.463 -6.500 1.00 0.00 C ATOM 347 SG CYS A 24 0.219 -2.621 -5.731 1.00 0.00 S ATOM 0 H CYS A 24 1.538 -1.432 -8.056 1.00 0.00 H new ATOM 0 HA CYS A 24 2.321 -4.239 -8.386 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.704 -4.477 -6.106 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.555 -2.949 -6.207 1.00 0.00 H new ATOM 0 HG CYS A 24 0.001 -1.494 -6.340 1.00 0.00 H new ATOM 352 N GLY A 25 -0.784 -3.112 -8.406 1.00 0.00 N ATOM 353 CA GLY A 25 -2.135 -3.462 -8.802 1.00 0.00 C ATOM 354 C GLY A 25 -3.040 -3.721 -7.614 1.00 0.00 C ATOM 355 O GLY A 25 -3.917 -4.583 -7.670 1.00 0.00 O ATOM 0 H GLY A 25 -0.666 -2.150 -8.088 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.554 -2.656 -9.405 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.106 -4.350 -9.433 1.00 0.00 H new ATOM 359 N ILE A 26 -2.826 -2.974 -6.536 1.00 0.00 N ATOM 360 CA ILE A 26 -3.629 -3.128 -5.329 1.00 0.00 C ATOM 361 C ILE A 26 -4.763 -2.109 -5.290 1.00 0.00 C ATOM 362 O ILE A 26 -4.698 -1.068 -5.944 1.00 0.00 O ATOM 363 CB ILE A 26 -2.772 -2.975 -4.059 1.00 0.00 C ATOM 364 CG1 ILE A 26 -3.538 -3.482 -2.836 1.00 0.00 C ATOM 365 CG2 ILE A 26 -2.362 -1.522 -3.869 1.00 0.00 C ATOM 366 CD1 ILE A 26 -2.712 -3.494 -1.568 1.00 0.00 C ATOM 0 H ILE A 26 -2.104 -2.256 -6.474 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.048 -4.134 -5.355 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.869 -3.575 -4.173 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.416 -2.855 -2.682 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -3.898 -4.491 -3.035 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.757 -1.430 -2.967 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.782 -1.192 -4.731 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.253 -0.902 -3.773 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.319 -3.865 -0.742 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.847 -4.144 -1.703 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.374 -2.482 -1.344 1.00 0.00 H new ATOM 378 N ILE A 27 -5.799 -2.415 -4.517 1.00 0.00 N ATOM 379 CA ILE A 27 -6.946 -1.524 -4.389 1.00 0.00 C ATOM 380 C ILE A 27 -6.733 -0.511 -3.270 1.00 0.00 C ATOM 381 O ILE A 27 -6.597 -0.878 -2.103 1.00 0.00 O ATOM 382 CB ILE A 27 -8.242 -2.310 -4.115 1.00 0.00 C ATOM 383 CG1 ILE A 27 -8.531 -3.276 -5.266 1.00 0.00 C ATOM 384 CG2 ILE A 27 -9.408 -1.355 -3.912 1.00 0.00 C ATOM 385 CD1 ILE A 27 -8.652 -2.595 -6.611 1.00 0.00 C ATOM 0 H ILE A 27 -5.868 -3.273 -3.970 1.00 0.00 H new ATOM 0 HA ILE A 27 -7.044 -0.998 -5.338 1.00 0.00 H new ATOM 0 HB ILE A 27 -8.111 -2.891 -3.202 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -7.735 -4.019 -5.314 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -9.456 -3.813 -5.055 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -10.316 -1.926 -3.719 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -9.201 -0.704 -3.062 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -9.543 -0.750 -4.808 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -8.857 -3.341 -7.379 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -9.467 -1.872 -6.581 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -7.719 -2.081 -6.844 1.00 0.00 H new ATOM 397 N PHE A 28 -6.707 0.767 -3.633 1.00 0.00 N ATOM 398 CA PHE A 28 -6.512 1.835 -2.660 1.00 0.00 C ATOM 399 C PHE A 28 -7.402 3.033 -2.980 1.00 0.00 C ATOM 400 O PHE A 28 -7.721 3.289 -4.141 1.00 0.00 O ATOM 401 CB PHE A 28 -5.044 2.269 -2.634 1.00 0.00 C ATOM 402 CG PHE A 28 -4.622 3.026 -3.861 1.00 0.00 C ATOM 403 CD1 PHE A 28 -4.150 2.354 -4.977 1.00 0.00 C ATOM 404 CD2 PHE A 28 -4.695 4.409 -3.897 1.00 0.00 C ATOM 405 CE1 PHE A 28 -3.761 3.048 -6.108 1.00 0.00 C ATOM 406 CE2 PHE A 28 -4.308 5.108 -5.025 1.00 0.00 C ATOM 407 CZ PHE A 28 -3.838 4.426 -6.131 1.00 0.00 C ATOM 0 H PHE A 28 -6.819 1.088 -4.595 1.00 0.00 H new ATOM 0 HA PHE A 28 -6.788 1.452 -1.678 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -4.873 2.891 -1.756 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -4.414 1.386 -2.527 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -4.085 1.276 -4.963 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -5.058 4.947 -3.034 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -3.397 2.512 -6.972 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -4.373 6.186 -5.042 1.00 0.00 H new ATOM 0 HZ PHE A 28 -3.531 4.970 -7.012 1.00 0.00 H new ATOM 417 N ILE A 29 -7.799 3.761 -1.942 1.00 0.00 N ATOM 418 CA ILE A 29 -8.652 4.931 -2.112 1.00 0.00 C ATOM 419 C ILE A 29 -7.823 6.179 -2.392 1.00 0.00 C ATOM 420 O ILE A 29 -6.791 6.407 -1.759 1.00 0.00 O ATOM 421 CB ILE A 29 -9.525 5.176 -0.867 1.00 0.00 C ATOM 422 CG1 ILE A 29 -10.408 3.958 -0.588 1.00 0.00 C ATOM 423 CG2 ILE A 29 -10.378 6.422 -1.056 1.00 0.00 C ATOM 424 CD1 ILE A 29 -9.723 2.893 0.239 1.00 0.00 C ATOM 0 H ILE A 29 -7.544 3.562 -0.975 1.00 0.00 H new ATOM 0 HA ILE A 29 -9.299 4.729 -2.965 1.00 0.00 H new ATOM 0 HB ILE A 29 -8.872 5.332 -0.008 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -11.310 4.284 -0.071 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -10.724 3.523 -1.536 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.990 6.582 -0.168 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -9.731 7.285 -1.212 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -11.025 6.292 -1.924 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -10.407 2.060 0.398 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -8.836 2.539 -0.286 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -9.431 3.312 1.202 1.00 0.00 H new ATOM 623 N PRO A 40 -1.353 6.126 -11.226 1.00 0.00 N ATOM 624 CA PRO A 40 -2.029 5.686 -10.002 1.00 0.00 C ATOM 625 C PRO A 40 -1.176 4.722 -9.184 1.00 0.00 C ATOM 626 O PRO A 40 -1.085 3.537 -9.500 1.00 0.00 O ATOM 627 CB PRO A 40 -3.282 4.979 -10.523 1.00 0.00 C ATOM 628 CG PRO A 40 -2.920 4.529 -11.897 1.00 0.00 C ATOM 629 CD PRO A 40 -1.978 5.569 -12.438 1.00 0.00 C ATOM 0 HA PRO A 40 -2.240 6.519 -9.331 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.553 4.135 -9.889 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.139 5.653 -10.540 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.446 3.548 -11.874 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.806 4.441 -12.525 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.237 5.131 -13.107 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.507 6.335 -13.005 1.00 0.00 H new ATOM 637 N MET A 41 -0.553 5.240 -8.129 1.00 0.00 N ATOM 638 CA MET A 41 0.291 4.424 -7.265 1.00 0.00 C ATOM 639 C MET A 41 -0.290 4.343 -5.857 1.00 0.00 C ATOM 640 O MET A 41 -0.704 5.352 -5.286 1.00 0.00 O ATOM 641 CB MET A 41 1.709 4.997 -7.212 1.00 0.00 C ATOM 642 CG MET A 41 2.518 4.736 -8.472 1.00 0.00 C ATOM 643 SD MET A 41 4.295 4.749 -8.171 1.00 0.00 S ATOM 644 CE MET A 41 4.765 3.158 -8.846 1.00 0.00 C ATOM 0 H MET A 41 -0.617 6.220 -7.853 1.00 0.00 H new ATOM 0 HA MET A 41 0.329 3.418 -7.682 1.00 0.00 H new ATOM 0 HB2 MET A 41 1.651 6.072 -7.044 1.00 0.00 H new ATOM 0 HB3 MET A 41 2.234 4.568 -6.358 1.00 0.00 H new ATOM 0 HG2 MET A 41 2.231 3.771 -8.890 1.00 0.00 H new ATOM 0 HG3 MET A 41 2.274 5.492 -9.219 1.00 0.00 H new ATOM 0 HE1 MET A 41 5.851 3.070 -8.847 1.00 0.00 H new ATOM 0 HE2 MET A 41 4.337 2.363 -8.235 1.00 0.00 H new ATOM 0 HE3 MET A 41 4.393 3.071 -9.867 1.00 0.00 H new ATOM 654 N CYS A 42 -0.319 3.136 -5.302 1.00 0.00 N ATOM 655 CA CYS A 42 -0.851 2.922 -3.961 1.00 0.00 C ATOM 656 C CYS A 42 0.174 3.316 -2.901 1.00 0.00 C ATOM 657 O CYS A 42 1.379 3.181 -3.109 1.00 0.00 O ATOM 658 CB CYS A 42 -1.255 1.458 -3.777 1.00 0.00 C ATOM 659 SG CYS A 42 0.145 0.293 -3.795 1.00 0.00 S ATOM 0 H CYS A 42 0.020 2.290 -5.761 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.732 3.552 -3.842 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.787 1.355 -2.831 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.953 1.183 -4.567 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.062 -0.620 -4.697 1.00 0.00 H new ATOM 664 N GLU A 43 -0.315 3.802 -1.765 1.00 0.00 N ATOM 665 CA GLU A 43 0.558 4.216 -0.673 1.00 0.00 C ATOM 666 C GLU A 43 1.828 3.370 -0.642 1.00 0.00 C ATOM 667 O GLU A 43 2.939 3.898 -0.603 1.00 0.00 O ATOM 668 CB GLU A 43 -0.175 4.105 0.666 1.00 0.00 C ATOM 669 CG GLU A 43 -1.147 5.244 0.923 1.00 0.00 C ATOM 670 CD GLU A 43 -1.873 5.686 -0.333 1.00 0.00 C ATOM 671 OE1 GLU A 43 -2.921 5.087 -0.654 1.00 0.00 O ATOM 672 OE2 GLU A 43 -1.394 6.630 -0.995 1.00 0.00 O ATOM 0 H GLU A 43 -1.311 3.919 -1.577 1.00 0.00 H new ATOM 0 HA GLU A 43 0.838 5.256 -0.840 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -0.719 3.161 0.696 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.559 4.076 1.471 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.877 4.932 1.670 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -0.605 6.092 1.342 1.00 0.00 H new ATOM 679 N LYS A 44 1.654 2.052 -0.658 1.00 0.00 N ATOM 680 CA LYS A 44 2.784 1.131 -0.632 1.00 0.00 C ATOM 681 C LYS A 44 3.824 1.516 -1.679 1.00 0.00 C ATOM 682 O LYS A 44 4.984 1.770 -1.353 1.00 0.00 O ATOM 683 CB LYS A 44 2.305 -0.302 -0.876 1.00 0.00 C ATOM 684 CG LYS A 44 3.437 -1.300 -1.051 1.00 0.00 C ATOM 685 CD LYS A 44 4.187 -1.528 0.250 1.00 0.00 C ATOM 686 CE LYS A 44 5.383 -2.446 0.052 1.00 0.00 C ATOM 687 NZ LYS A 44 5.915 -2.952 1.347 1.00 0.00 N ATOM 0 H LYS A 44 0.741 1.598 -0.689 1.00 0.00 H new ATOM 0 HA LYS A 44 3.247 1.190 0.353 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.682 -0.615 -0.039 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.676 -0.319 -1.766 1.00 0.00 H new ATOM 0 HG2 LYS A 44 3.035 -2.247 -1.411 1.00 0.00 H new ATOM 0 HG3 LYS A 44 4.128 -0.937 -1.812 1.00 0.00 H new ATOM 0 HD2 LYS A 44 4.524 -0.571 0.649 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.513 -1.962 0.988 1.00 0.00 H new ATOM 0 HE2 LYS A 44 5.094 -3.289 -0.576 1.00 0.00 H new ATOM 0 HE3 LYS A 44 6.169 -1.909 -0.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 6.729 -3.574 1.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 6.215 -2.149 1.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 5.173 -3.487 1.842 1.00 0.00 H new ATOM 701 N CYS A 45 3.402 1.557 -2.938 1.00 0.00 N ATOM 702 CA CYS A 45 4.296 1.912 -4.034 1.00 0.00 C ATOM 703 C CYS A 45 4.775 3.355 -3.900 1.00 0.00 C ATOM 704 O CYS A 45 5.972 3.632 -3.976 1.00 0.00 O ATOM 705 CB CYS A 45 3.590 1.720 -5.378 1.00 0.00 C ATOM 706 SG CYS A 45 3.148 -0.008 -5.745 1.00 0.00 S ATOM 0 H CYS A 45 2.446 1.349 -3.225 1.00 0.00 H new ATOM 0 HA CYS A 45 5.164 1.254 -3.990 1.00 0.00 H new ATOM 0 HB2 CYS A 45 2.684 2.326 -5.390 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.235 2.095 -6.172 1.00 0.00 H new ATOM 0 HG CYS A 45 2.024 -0.302 -5.162 1.00 0.00 H new ATOM 711 N ARG A 46 3.831 4.269 -3.699 1.00 0.00 N ATOM 712 CA ARG A 46 4.156 5.683 -3.555 1.00 0.00 C ATOM 713 C ARG A 46 5.375 5.872 -2.657 1.00 0.00 C ATOM 714 O ARG A 46 6.219 6.733 -2.909 1.00 0.00 O ATOM 715 CB ARG A 46 2.962 6.447 -2.979 1.00 0.00 C ATOM 716 CG ARG A 46 1.771 6.514 -3.921 1.00 0.00 C ATOM 717 CD ARG A 46 0.824 7.642 -3.542 1.00 0.00 C ATOM 718 NE ARG A 46 1.332 8.946 -3.960 1.00 0.00 N ATOM 719 CZ ARG A 46 0.860 10.100 -3.502 1.00 0.00 C ATOM 720 NH1 ARG A 46 -0.126 10.111 -2.615 1.00 0.00 N ATOM 721 NH2 ARG A 46 1.374 11.245 -3.930 1.00 0.00 N ATOM 0 H ARG A 46 2.836 4.056 -3.632 1.00 0.00 H new ATOM 0 HA ARG A 46 4.389 6.079 -4.544 1.00 0.00 H new ATOM 0 HB2 ARG A 46 2.652 5.972 -2.048 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.276 7.461 -2.730 1.00 0.00 H new ATOM 0 HG2 ARG A 46 2.122 6.660 -4.943 1.00 0.00 H new ATOM 0 HG3 ARG A 46 1.235 5.565 -3.900 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -0.149 7.468 -4.001 1.00 0.00 H new ATOM 0 HD3 ARG A 46 0.672 7.641 -2.463 1.00 0.00 H new ATOM 0 HE ARG A 46 2.091 8.972 -4.641 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -0.523 9.232 -2.283 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -0.487 10.998 -2.265 1.00 0.00 H new ATOM 0 HH21 ARG A 46 2.133 11.240 -4.612 1.00 0.00 H new ATOM 0 HH22 ARG A 46 1.011 12.131 -3.578 1.00 0.00 H new