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= -0.956 USER MOD Set 1.2: A 24 CYS SG : rot -46:sc= -1.82! USER MOD Set 1.3: A 42 CYS SG : rot -123:sc= 0.153 USER MOD Set 1.4: A 45 CYS SG : rot 84:sc= -0.496 USER MOD Single : A 18 SER OG : rot -34:sc= 0.107 USER MOD Single : A 19 GLN : amide:sc= -0.469 K(o=-0.47,f=-3.9!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= -0.0137 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 MET CE :methyl -132:sc= -1.43 (180deg=-6.01!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 249 N SER A 18 -12.304 4.550 -5.225 1.00 0.00 N ATOM 250 CA SER A 18 -11.250 3.544 -5.179 1.00 0.00 C ATOM 251 C SER A 18 -10.616 3.359 -6.555 1.00 0.00 C ATOM 252 O SER A 18 -11.312 3.295 -7.567 1.00 0.00 O ATOM 253 CB SER A 18 -11.809 2.211 -4.679 1.00 0.00 C ATOM 254 OG SER A 18 -12.894 1.780 -5.483 1.00 0.00 O ATOM 0 HA SER A 18 -10.482 3.889 -4.487 1.00 0.00 H new ATOM 0 HB2 SER A 18 -11.022 1.456 -4.689 1.00 0.00 H new ATOM 0 HB3 SER A 18 -12.137 2.316 -3.645 1.00 0.00 H new ATOM 0 HG SER A 18 -13.396 2.560 -5.800 1.00 0.00 H new ATOM 260 N GLN A 19 -9.289 3.274 -6.581 1.00 0.00 N ATOM 261 CA GLN A 19 -8.561 3.097 -7.832 1.00 0.00 C ATOM 262 C GLN A 19 -7.668 1.863 -7.772 1.00 0.00 C ATOM 263 O GLN A 19 -7.315 1.391 -6.691 1.00 0.00 O ATOM 264 CB GLN A 19 -7.717 4.337 -8.135 1.00 0.00 C ATOM 265 CG GLN A 19 -7.450 4.544 -9.617 1.00 0.00 C ATOM 266 CD GLN A 19 -8.648 5.112 -10.352 1.00 0.00 C ATOM 267 OE1 GLN A 19 -9.774 4.641 -10.187 1.00 0.00 O ATOM 268 NE2 GLN A 19 -8.412 6.131 -11.171 1.00 0.00 N ATOM 0 H GLN A 19 -8.698 3.325 -5.752 1.00 0.00 H new ATOM 0 HA GLN A 19 -9.290 2.957 -8.631 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -8.224 5.217 -7.739 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -6.765 4.255 -7.611 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.601 5.217 -9.739 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -7.169 3.592 -10.068 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -7.463 6.490 -11.278 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -9.179 6.554 -11.693 1.00 0.00 H new ATOM 277 N LYS A 20 -7.305 1.343 -8.939 1.00 0.00 N ATOM 278 CA LYS A 20 -6.452 0.163 -9.021 1.00 0.00 C ATOM 279 C LYS A 20 -5.039 0.542 -9.453 1.00 0.00 C ATOM 280 O LYS A 20 -4.802 0.870 -10.616 1.00 0.00 O ATOM 281 CB LYS A 20 -7.043 -0.851 -10.003 1.00 0.00 C ATOM 282 CG LYS A 20 -6.225 -2.125 -10.126 1.00 0.00 C ATOM 283 CD LYS A 20 -7.019 -3.235 -10.794 1.00 0.00 C ATOM 284 CE LYS A 20 -6.141 -4.437 -11.109 1.00 0.00 C ATOM 285 NZ LYS A 20 -6.934 -5.578 -11.644 1.00 0.00 N ATOM 0 H LYS A 20 -7.589 1.721 -9.843 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.401 -0.288 -8.030 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.053 -1.107 -9.684 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.127 -0.387 -10.986 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.322 -1.924 -10.703 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.905 -2.450 -9.136 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.837 -3.542 -10.142 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.468 -2.860 -11.714 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.381 -4.151 -11.836 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.617 -4.751 -10.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.300 -6.377 -11.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.643 -5.868 -10.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.414 -5.287 -12.520 1.00 0.00 H new ATOM 299 N CYS A 21 -4.104 0.494 -8.510 1.00 0.00 N ATOM 300 CA CYS A 21 -2.715 0.831 -8.793 1.00 0.00 C ATOM 301 C CYS A 21 -2.230 0.124 -10.055 1.00 0.00 C ATOM 302 O CYS A 21 -2.800 -0.883 -10.473 1.00 0.00 O ATOM 303 CB CYS A 21 -1.824 0.450 -7.608 1.00 0.00 C ATOM 304 SG CYS A 21 -0.051 0.770 -7.877 1.00 0.00 S ATOM 0 H CYS A 21 -4.284 0.225 -7.543 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.654 1.907 -8.954 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.152 1.003 -6.728 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.962 -0.609 -7.389 1.00 0.00 H new ATOM 0 HG CYS A 21 0.609 0.497 -6.791 1.00 0.00 H new ATOM 309 N SER A 22 -1.173 0.660 -10.658 1.00 0.00 N ATOM 310 CA SER A 22 -0.613 0.084 -11.875 1.00 0.00 C ATOM 311 C SER A 22 0.710 -0.619 -11.584 1.00 0.00 C ATOM 312 O SER A 22 1.012 -1.663 -12.163 1.00 0.00 O ATOM 313 CB SER A 22 -0.404 1.171 -12.930 1.00 0.00 C ATOM 314 OG SER A 22 -1.642 1.716 -13.353 1.00 0.00 O ATOM 0 H SER A 22 -0.687 1.492 -10.323 1.00 0.00 H new ATOM 0 HA SER A 22 -1.320 -0.652 -12.258 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.225 1.962 -12.522 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.125 0.754 -13.787 1.00 0.00 H new ATOM 0 HG SER A 22 -1.481 2.410 -14.026 1.00 0.00 H new ATOM 320 N LYS A 23 1.494 -0.040 -10.682 1.00 0.00 N ATOM 321 CA LYS A 23 2.785 -0.609 -10.311 1.00 0.00 C ATOM 322 C LYS A 23 2.620 -2.028 -9.776 1.00 0.00 C ATOM 323 O LYS A 23 3.192 -2.976 -10.314 1.00 0.00 O ATOM 324 CB LYS A 23 3.469 0.267 -9.259 1.00 0.00 C ATOM 325 CG LYS A 23 4.720 -0.358 -8.668 1.00 0.00 C ATOM 326 CD LYS A 23 5.961 0.024 -9.458 1.00 0.00 C ATOM 327 CE LYS A 23 7.116 -0.924 -9.174 1.00 0.00 C ATOM 328 NZ LYS A 23 8.287 -0.650 -10.052 1.00 0.00 N ATOM 0 H LYS A 23 1.258 0.824 -10.193 1.00 0.00 H new ATOM 0 HA LYS A 23 3.408 -0.646 -11.205 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.729 1.225 -9.709 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.762 0.474 -8.456 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.834 -0.037 -7.633 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.615 -1.443 -8.656 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.733 0.012 -10.524 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.255 1.043 -9.206 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.415 -0.830 -8.130 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.786 -1.953 -9.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.053 -1.317 -9.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.009 -0.765 -11.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.618 0.323 -9.895 1.00 0.00 H new ATOM 342 N CYS A 24 1.833 -2.168 -8.714 1.00 0.00 N ATOM 343 CA CYS A 24 1.591 -3.470 -8.106 1.00 0.00 C ATOM 344 C CYS A 24 0.243 -4.035 -8.548 1.00 0.00 C ATOM 345 O CYS A 24 0.139 -5.204 -8.916 1.00 0.00 O ATOM 346 CB CYS A 24 1.635 -3.361 -6.581 1.00 0.00 C ATOM 347 SG CYS A 24 0.216 -2.479 -5.857 1.00 0.00 S ATOM 0 H CYS A 24 1.352 -1.394 -8.257 1.00 0.00 H new ATOM 0 HA CYS A 24 2.377 -4.149 -8.438 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.680 -4.364 -6.157 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.553 -2.850 -6.290 1.00 0.00 H new ATOM 0 HG CYS A 24 -0.010 -1.392 -6.533 1.00 0.00 H new ATOM 352 N GLY A 25 -0.786 -3.194 -8.508 1.00 0.00 N ATOM 353 CA GLY A 25 -2.113 -3.627 -8.906 1.00 0.00 C ATOM 354 C GLY A 25 -3.025 -3.867 -7.719 1.00 0.00 C ATOM 355 O GLY A 25 -3.859 -4.773 -7.743 1.00 0.00 O ATOM 0 H GLY A 25 -0.725 -2.221 -8.207 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.558 -2.873 -9.556 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.033 -4.544 -9.490 1.00 0.00 H new ATOM 359 N ILE A 26 -2.865 -3.057 -6.679 1.00 0.00 N ATOM 360 CA ILE A 26 -3.681 -3.187 -5.478 1.00 0.00 C ATOM 361 C ILE A 26 -4.761 -2.111 -5.427 1.00 0.00 C ATOM 362 O ILE A 26 -4.652 -1.077 -6.086 1.00 0.00 O ATOM 363 CB ILE A 26 -2.822 -3.097 -4.202 1.00 0.00 C ATOM 364 CG1 ILE A 26 -3.614 -3.598 -2.992 1.00 0.00 C ATOM 365 CG2 ILE A 26 -2.353 -1.667 -3.980 1.00 0.00 C ATOM 366 CD1 ILE A 26 -2.811 -3.615 -1.710 1.00 0.00 C ATOM 0 H ILE A 26 -2.178 -2.304 -6.643 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.152 -4.169 -5.521 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.944 -3.731 -4.326 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.490 -2.965 -2.854 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -3.977 -4.605 -3.197 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.747 -1.619 -3.075 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.757 -1.343 -4.833 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.218 -1.013 -3.873 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.435 -3.981 -0.895 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.949 -4.271 -1.829 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.470 -2.605 -1.481 1.00 0.00 H new ATOM 378 N ILE A 27 -5.801 -2.363 -4.640 1.00 0.00 N ATOM 379 CA ILE A 27 -6.900 -1.414 -4.502 1.00 0.00 C ATOM 380 C ILE A 27 -6.660 -0.462 -3.335 1.00 0.00 C ATOM 381 O ILE A 27 -6.477 -0.892 -2.196 1.00 0.00 O ATOM 382 CB ILE A 27 -8.244 -2.137 -4.292 1.00 0.00 C ATOM 383 CG1 ILE A 27 -8.517 -3.098 -5.450 1.00 0.00 C ATOM 384 CG2 ILE A 27 -9.373 -1.126 -4.158 1.00 0.00 C ATOM 385 CD1 ILE A 27 -8.858 -2.400 -6.748 1.00 0.00 C ATOM 0 H ILE A 27 -5.906 -3.215 -4.089 1.00 0.00 H new ATOM 0 HA ILE A 27 -6.944 -0.844 -5.430 1.00 0.00 H new ATOM 0 HB ILE A 27 -8.189 -2.716 -3.370 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -7.640 -3.726 -5.604 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -9.339 -3.760 -5.176 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -10.316 -1.652 -4.010 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -9.181 -0.477 -3.303 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -9.431 -0.524 -5.065 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -9.039 -3.143 -7.524 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -9.753 -1.793 -6.611 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -8.028 -1.759 -7.046 1.00 0.00 H new ATOM 397 N PHE A 28 -6.664 0.835 -3.627 1.00 0.00 N ATOM 398 CA PHE A 28 -6.447 1.849 -2.602 1.00 0.00 C ATOM 399 C PHE A 28 -7.335 3.066 -2.845 1.00 0.00 C ATOM 400 O PHE A 28 -7.871 3.247 -3.939 1.00 0.00 O ATOM 401 CB PHE A 28 -4.977 2.273 -2.576 1.00 0.00 C ATOM 402 CG PHE A 28 -4.554 3.044 -3.794 1.00 0.00 C ATOM 403 CD1 PHE A 28 -4.338 2.397 -4.999 1.00 0.00 C ATOM 404 CD2 PHE A 28 -4.373 4.417 -3.732 1.00 0.00 C ATOM 405 CE1 PHE A 28 -3.949 3.104 -6.122 1.00 0.00 C ATOM 406 CE2 PHE A 28 -3.985 5.129 -4.851 1.00 0.00 C ATOM 407 CZ PHE A 28 -3.772 4.472 -6.047 1.00 0.00 C ATOM 0 H PHE A 28 -6.815 1.208 -4.564 1.00 0.00 H new ATOM 0 HA PHE A 28 -6.710 1.416 -1.637 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -4.798 2.882 -1.690 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -4.352 1.385 -2.483 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -4.475 1.328 -5.063 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -4.537 4.936 -2.799 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -3.784 2.588 -7.056 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -3.848 6.199 -4.790 1.00 0.00 H new ATOM 0 HZ PHE A 28 -3.468 5.027 -6.922 1.00 0.00 H new ATOM 417 N ILE A 29 -7.485 3.896 -1.819 1.00 0.00 N ATOM 418 CA ILE A 29 -8.307 5.096 -1.921 1.00 0.00 C ATOM 419 C ILE A 29 -7.504 6.267 -2.477 1.00 0.00 C ATOM 420 O ILE A 29 -6.460 6.630 -1.934 1.00 0.00 O ATOM 421 CB ILE A 29 -8.894 5.494 -0.554 1.00 0.00 C ATOM 422 CG1 ILE A 29 -9.749 4.357 0.009 1.00 0.00 C ATOM 423 CG2 ILE A 29 -9.715 6.768 -0.681 1.00 0.00 C ATOM 424 CD1 ILE A 29 -10.933 4.002 -0.863 1.00 0.00 C ATOM 0 H ILE A 29 -7.048 3.760 -0.907 1.00 0.00 H new ATOM 0 HA ILE A 29 -9.124 4.862 -2.604 1.00 0.00 H new ATOM 0 HB ILE A 29 -8.072 5.682 0.137 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -9.124 3.473 0.137 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -10.109 4.639 0.998 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.123 7.036 0.293 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -9.079 7.576 -1.043 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -10.532 6.606 -1.384 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.494 3.189 -0.402 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -11.580 4.873 -0.971 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.580 3.688 -1.845 1.00 0.00 H new ATOM 623 N PRO A 40 -1.317 6.370 -11.108 1.00 0.00 N ATOM 624 CA PRO A 40 -2.084 5.786 -10.004 1.00 0.00 C ATOM 625 C PRO A 40 -1.269 4.777 -9.202 1.00 0.00 C ATOM 626 O PRO A 40 -1.326 3.575 -9.460 1.00 0.00 O ATOM 627 CB PRO A 40 -3.250 5.091 -10.711 1.00 0.00 C ATOM 628 CG PRO A 40 -2.741 4.794 -12.079 1.00 0.00 C ATOM 629 CD PRO A 40 -1.799 5.915 -12.422 1.00 0.00 C ATOM 0 HA PRO A 40 -2.395 6.539 -9.280 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.541 4.179 -10.190 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.130 5.733 -10.747 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.229 3.832 -12.105 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.560 4.739 -12.797 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.980 5.572 -13.054 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.306 6.714 -12.963 1.00 0.00 H new ATOM 637 N MET A 41 -0.512 5.274 -8.229 1.00 0.00 N ATOM 638 CA MET A 41 0.313 4.414 -7.389 1.00 0.00 C ATOM 639 C MET A 41 -0.231 4.361 -5.965 1.00 0.00 C ATOM 640 O MET A 41 -0.519 5.395 -5.360 1.00 0.00 O ATOM 641 CB MET A 41 1.759 4.913 -7.376 1.00 0.00 C ATOM 642 CG MET A 41 2.507 4.640 -8.671 1.00 0.00 C ATOM 643 SD MET A 41 4.265 5.026 -8.552 1.00 0.00 S ATOM 644 CE MET A 41 4.945 3.404 -8.215 1.00 0.00 C ATOM 0 H MET A 41 -0.453 6.267 -8.003 1.00 0.00 H new ATOM 0 HA MET A 41 0.287 3.408 -7.807 1.00 0.00 H new ATOM 0 HB2 MET A 41 1.763 5.986 -7.183 1.00 0.00 H new ATOM 0 HB3 MET A 41 2.291 4.439 -6.551 1.00 0.00 H new ATOM 0 HG2 MET A 41 2.387 3.591 -8.941 1.00 0.00 H new ATOM 0 HG3 MET A 41 2.063 5.229 -9.474 1.00 0.00 H new ATOM 0 HE1 MET A 41 5.637 3.467 -7.376 1.00 0.00 H new ATOM 0 HE2 MET A 41 4.137 2.715 -7.968 1.00 0.00 H new ATOM 0 HE3 MET A 41 5.475 3.041 -9.096 1.00 0.00 H new ATOM 654 N CYS A 42 -0.371 3.151 -5.434 1.00 0.00 N ATOM 655 CA CYS A 42 -0.882 2.963 -4.081 1.00 0.00 C ATOM 656 C CYS A 42 0.135 3.434 -3.046 1.00 0.00 C ATOM 657 O CYS A 42 1.339 3.432 -3.299 1.00 0.00 O ATOM 658 CB CYS A 42 -1.224 1.491 -3.843 1.00 0.00 C ATOM 659 SG CYS A 42 0.214 0.374 -3.899 1.00 0.00 S ATOM 0 H CYS A 42 -0.138 2.285 -5.920 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.787 3.561 -3.974 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.708 1.394 -2.871 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.948 1.172 -4.593 1.00 0.00 H new ATOM 0 HG CYS A 42 0.014 -0.546 -4.795 1.00 0.00 H new ATOM 664 N GLU A 43 -0.360 3.837 -1.880 1.00 0.00 N ATOM 665 CA GLU A 43 0.506 4.312 -0.806 1.00 0.00 C ATOM 666 C GLU A 43 1.729 3.412 -0.656 1.00 0.00 C ATOM 667 O GLU A 43 2.853 3.892 -0.510 1.00 0.00 O ATOM 668 CB GLU A 43 -0.266 4.368 0.514 1.00 0.00 C ATOM 669 CG GLU A 43 -1.354 5.428 0.538 1.00 0.00 C ATOM 670 CD GLU A 43 -2.482 5.084 1.492 1.00 0.00 C ATOM 671 OE1 GLU A 43 -2.188 4.698 2.643 1.00 0.00 O ATOM 672 OE2 GLU A 43 -3.658 5.201 1.087 1.00 0.00 O ATOM 0 H GLU A 43 -1.355 3.844 -1.655 1.00 0.00 H new ATOM 0 HA GLU A 43 0.845 5.316 -1.063 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -0.716 3.393 0.704 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.434 4.560 1.327 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -0.918 6.384 0.826 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -1.758 5.552 -0.467 1.00 0.00 H new ATOM 679 N LYS A 44 1.501 2.103 -0.691 1.00 0.00 N ATOM 680 CA LYS A 44 2.582 1.134 -0.560 1.00 0.00 C ATOM 681 C LYS A 44 3.687 1.410 -1.575 1.00 0.00 C ATOM 682 O LYS A 44 4.873 1.329 -1.254 1.00 0.00 O ATOM 683 CB LYS A 44 2.046 -0.287 -0.747 1.00 0.00 C ATOM 684 CG LYS A 44 3.109 -1.362 -0.600 1.00 0.00 C ATOM 685 CD LYS A 44 3.315 -1.747 0.855 1.00 0.00 C ATOM 686 CE LYS A 44 2.167 -2.597 1.376 1.00 0.00 C ATOM 687 NZ LYS A 44 2.303 -4.023 0.967 1.00 0.00 N ATOM 0 H LYS A 44 0.576 1.689 -0.809 1.00 0.00 H new ATOM 0 HA LYS A 44 3.002 1.229 0.442 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.256 -0.467 -0.018 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.593 -0.368 -1.735 1.00 0.00 H new ATOM 0 HG2 LYS A 44 2.819 -2.243 -1.173 1.00 0.00 H new ATOM 0 HG3 LYS A 44 4.049 -1.005 -1.019 1.00 0.00 H new ATOM 0 HD2 LYS A 44 4.251 -2.296 0.958 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.406 -0.846 1.461 1.00 0.00 H new ATOM 0 HE2 LYS A 44 2.132 -2.533 2.464 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.223 -2.200 1.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 1.501 -4.570 1.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.311 -4.087 -0.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 3.192 -4.409 1.345 1.00 0.00 H new ATOM 701 N CYS A 45 3.290 1.737 -2.800 1.00 0.00 N ATOM 702 CA CYS A 45 4.245 2.026 -3.862 1.00 0.00 C ATOM 703 C CYS A 45 4.786 3.447 -3.736 1.00 0.00 C ATOM 704 O CYS A 45 5.943 3.714 -4.059 1.00 0.00 O ATOM 705 CB CYS A 45 3.590 1.837 -5.232 1.00 0.00 C ATOM 706 SG CYS A 45 3.197 0.105 -5.636 1.00 0.00 S ATOM 0 H CYS A 45 2.312 1.808 -3.082 1.00 0.00 H new ATOM 0 HA CYS A 45 5.078 1.329 -3.766 1.00 0.00 H new ATOM 0 HB2 CYS A 45 2.673 2.424 -5.268 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.254 2.236 -5.999 1.00 0.00 H new ATOM 0 HG CYS A 45 2.049 -0.212 -5.115 1.00 0.00 H new ATOM 711 N ARG A 46 3.939 4.356 -3.264 1.00 0.00 N ATOM 712 CA ARG A 46 4.330 5.751 -3.096 1.00 0.00 C ATOM 713 C ARG A 46 5.729 5.854 -2.497 1.00 0.00 C ATOM 714 O ARG A 46 6.591 6.561 -3.021 1.00 0.00 O ATOM 715 CB ARG A 46 3.326 6.480 -2.202 1.00 0.00 C ATOM 716 CG ARG A 46 1.937 6.591 -2.810 1.00 0.00 C ATOM 717 CD ARG A 46 1.931 7.512 -4.020 1.00 0.00 C ATOM 718 NE ARG A 46 2.186 8.902 -3.651 1.00 0.00 N ATOM 719 CZ ARG A 46 1.248 9.727 -3.200 1.00 0.00 C ATOM 720 NH1 ARG A 46 -0.001 9.304 -3.063 1.00 0.00 N ATOM 721 NH2 ARG A 46 1.558 10.978 -2.885 1.00 0.00 N ATOM 0 H ARG A 46 2.978 4.152 -2.991 1.00 0.00 H new ATOM 0 HA ARG A 46 4.338 6.221 -4.079 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.255 5.957 -1.248 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.701 7.481 -1.990 1.00 0.00 H new ATOM 0 HG2 ARG A 46 1.587 5.601 -3.103 1.00 0.00 H new ATOM 0 HG3 ARG A 46 1.240 6.967 -2.061 1.00 0.00 H new ATOM 0 HD2 ARG A 46 2.688 7.181 -4.731 1.00 0.00 H new ATOM 0 HD3 ARG A 46 0.967 7.442 -4.524 1.00 0.00 H new ATOM 0 HE ARG A 46 3.137 9.259 -3.745 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -0.243 8.343 -3.304 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -0.720 9.940 -2.716 1.00 0.00 H new ATOM 0 HH21 ARG A 46 2.518 11.307 -2.989 1.00 0.00 H new ATOM 0 HH22 ARG A 46 0.837 11.610 -2.539 1.00 0.00 H new