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 170:sc= -1.29 USER MOD Set 1.2: A 24 CYS SG : rot -44:sc= -1.41! USER MOD Set 1.3: A 42 CYS SG : rot -117:sc= -2.09 USER MOD Set 1.4: A 45 CYS SG : rot 86:sc= -2.12 USER MOD Single : A 18 SER OG : rot 21:sc= 0.508 USER MOD Single : A 19 GLN : amide:sc= -0.838 K(o=-0.84,f=-4.8!) 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= -4.84! (180deg=-4.96!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 249 N SER A 18 -11.933 4.576 -4.789 1.00 0.00 N ATOM 250 CA SER A 18 -10.983 3.473 -4.877 1.00 0.00 C ATOM 251 C SER A 18 -10.402 3.368 -6.284 1.00 0.00 C ATOM 252 O SER A 18 -11.137 3.238 -7.262 1.00 0.00 O ATOM 253 CB SER A 18 -11.660 2.156 -4.493 1.00 0.00 C ATOM 254 OG SER A 18 -12.632 1.783 -5.455 1.00 0.00 O ATOM 0 HA SER A 18 -10.169 3.671 -4.180 1.00 0.00 H new ATOM 0 HB2 SER A 18 -10.910 1.370 -4.405 1.00 0.00 H new ATOM 0 HB3 SER A 18 -12.131 2.257 -3.515 1.00 0.00 H new ATOM 0 HG SER A 18 -12.442 2.234 -6.304 1.00 0.00 H new ATOM 260 N GLN A 19 -9.077 3.426 -6.376 1.00 0.00 N ATOM 261 CA GLN A 19 -8.397 3.338 -7.663 1.00 0.00 C ATOM 262 C GLN A 19 -7.449 2.143 -7.697 1.00 0.00 C ATOM 263 O GLN A 19 -6.881 1.758 -6.675 1.00 0.00 O ATOM 264 CB GLN A 19 -7.622 4.627 -7.944 1.00 0.00 C ATOM 265 CG GLN A 19 -7.260 4.812 -9.408 1.00 0.00 C ATOM 266 CD GLN A 19 -8.449 5.214 -10.258 1.00 0.00 C ATOM 267 OE1 GLN A 19 -9.563 4.730 -10.056 1.00 0.00 O ATOM 268 NE2 GLN A 19 -8.219 6.105 -11.215 1.00 0.00 N ATOM 0 H GLN A 19 -8.454 3.533 -5.576 1.00 0.00 H new ATOM 0 HA GLN A 19 -9.153 3.201 -8.436 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -8.218 5.478 -7.615 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -6.708 4.629 -7.349 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.484 5.573 -9.493 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -6.840 3.883 -9.794 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -7.280 6.480 -11.347 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -8.981 6.414 -11.818 1.00 0.00 H new ATOM 277 N LYS A 20 -7.282 1.560 -8.879 1.00 0.00 N ATOM 278 CA LYS A 20 -6.402 0.410 -9.048 1.00 0.00 C ATOM 279 C LYS A 20 -4.990 0.854 -9.415 1.00 0.00 C ATOM 280 O LYS A 20 -4.785 1.547 -10.412 1.00 0.00 O ATOM 281 CB LYS A 20 -6.952 -0.524 -10.130 1.00 0.00 C ATOM 282 CG LYS A 20 -5.950 -1.563 -10.602 1.00 0.00 C ATOM 283 CD LYS A 20 -6.645 -2.786 -11.177 1.00 0.00 C ATOM 284 CE LYS A 20 -6.919 -3.828 -10.103 1.00 0.00 C ATOM 285 NZ LYS A 20 -7.972 -4.794 -10.523 1.00 0.00 N ATOM 0 H LYS A 20 -7.745 1.865 -9.735 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.360 -0.126 -8.100 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.836 -1.032 -9.745 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.274 0.072 -10.984 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.298 -1.125 -11.358 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.315 -1.862 -9.768 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.584 -2.487 -11.643 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.026 -3.223 -11.960 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.999 -4.368 -9.878 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.229 -3.330 -9.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.130 -5.488 -9.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.857 -4.282 -10.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.666 -5.288 -11.385 1.00 0.00 H new ATOM 299 N CYS A 21 -4.018 0.450 -8.603 1.00 0.00 N ATOM 300 CA CYS A 21 -2.625 0.805 -8.842 1.00 0.00 C ATOM 301 C CYS A 21 -2.132 0.216 -10.161 1.00 0.00 C ATOM 302 O CYS A 21 -2.719 -0.727 -10.689 1.00 0.00 O ATOM 303 CB CYS A 21 -1.746 0.313 -7.691 1.00 0.00 C ATOM 304 SG CYS A 21 -0.008 0.845 -7.801 1.00 0.00 S ATOM 0 H CYS A 21 -4.170 -0.124 -7.774 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.558 1.891 -8.902 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.165 0.670 -6.750 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.780 -0.776 -7.662 1.00 0.00 H new ATOM 0 HG CYS A 21 0.603 0.566 -6.688 1.00 0.00 H new ATOM 309 N SER A 22 -1.048 0.780 -10.686 1.00 0.00 N ATOM 310 CA SER A 22 -0.478 0.313 -11.944 1.00 0.00 C ATOM 311 C SER A 22 0.820 -0.451 -11.702 1.00 0.00 C ATOM 312 O SER A 22 1.156 -1.378 -12.439 1.00 0.00 O ATOM 313 CB SER A 22 -0.220 1.495 -12.881 1.00 0.00 C ATOM 314 OG SER A 22 0.127 1.049 -14.181 1.00 0.00 O ATOM 0 H SER A 22 -0.548 1.560 -10.260 1.00 0.00 H new ATOM 0 HA SER A 22 -1.195 -0.362 -12.411 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.110 2.122 -12.934 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.583 2.113 -12.479 1.00 0.00 H new ATOM 0 HG SER A 22 0.285 1.823 -14.761 1.00 0.00 H new ATOM 320 N LYS A 23 1.547 -0.055 -10.663 1.00 0.00 N ATOM 321 CA LYS A 23 2.809 -0.701 -10.319 1.00 0.00 C ATOM 322 C LYS A 23 2.570 -2.110 -9.786 1.00 0.00 C ATOM 323 O LYS A 23 2.995 -3.094 -10.391 1.00 0.00 O ATOM 324 CB LYS A 23 3.564 0.129 -9.279 1.00 0.00 C ATOM 325 CG LYS A 23 4.859 -0.513 -8.813 1.00 0.00 C ATOM 326 CD LYS A 23 5.749 0.486 -8.092 1.00 0.00 C ATOM 327 CE LYS A 23 6.966 -0.192 -7.480 1.00 0.00 C ATOM 328 NZ LYS A 23 7.579 0.636 -6.405 1.00 0.00 N ATOM 0 H LYS A 23 1.284 0.711 -10.043 1.00 0.00 H new ATOM 0 HA LYS A 23 3.412 -0.771 -11.224 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.785 1.110 -9.700 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.917 0.291 -8.417 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.634 -1.347 -8.148 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.392 -0.924 -9.671 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.074 1.257 -8.791 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.178 0.986 -7.310 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.676 -1.160 -7.072 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.705 -0.383 -8.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.405 0.140 -6.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.879 1.550 -6.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.882 0.797 -5.650 1.00 0.00 H new ATOM 342 N CYS A 24 1.887 -2.199 -8.649 1.00 0.00 N ATOM 343 CA CYS A 24 1.591 -3.487 -8.034 1.00 0.00 C ATOM 344 C CYS A 24 0.221 -3.997 -8.471 1.00 0.00 C ATOM 345 O CYS A 24 0.052 -5.178 -8.770 1.00 0.00 O ATOM 346 CB CYS A 24 1.642 -3.372 -6.509 1.00 0.00 C ATOM 347 SG CYS A 24 0.254 -2.439 -5.788 1.00 0.00 S ATOM 0 H CYS A 24 1.528 -1.394 -8.135 1.00 0.00 H new ATOM 0 HA CYS A 24 2.347 -4.200 -8.363 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.654 -4.374 -6.080 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.577 -2.891 -6.223 1.00 0.00 H new ATOM 0 HG CYS A 24 0.043 -1.364 -6.488 1.00 0.00 H new ATOM 352 N GLY A 25 -0.756 -3.095 -8.505 1.00 0.00 N ATOM 353 CA GLY A 25 -2.099 -3.472 -8.907 1.00 0.00 C ATOM 354 C GLY A 25 -3.003 -3.747 -7.721 1.00 0.00 C ATOM 355 O GLY A 25 -3.873 -4.616 -7.784 1.00 0.00 O ATOM 0 H GLY A 25 -0.641 -2.111 -8.262 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.531 -2.675 -9.512 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.051 -4.360 -9.537 1.00 0.00 H new ATOM 359 N ILE A 26 -2.797 -3.006 -6.638 1.00 0.00 N ATOM 360 CA ILE A 26 -3.599 -3.175 -5.433 1.00 0.00 C ATOM 361 C ILE A 26 -4.728 -2.152 -5.377 1.00 0.00 C ATOM 362 O ILE A 26 -4.675 -1.116 -6.041 1.00 0.00 O ATOM 363 CB ILE A 26 -2.741 -3.046 -4.161 1.00 0.00 C ATOM 364 CG1 ILE A 26 -3.505 -3.576 -2.947 1.00 0.00 C ATOM 365 CG2 ILE A 26 -2.331 -1.597 -3.944 1.00 0.00 C ATOM 366 CD1 ILE A 26 -2.677 -3.618 -1.682 1.00 0.00 C ATOM 0 H ILE A 26 -2.081 -2.282 -6.570 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.022 -4.179 -5.474 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.839 -3.644 -4.288 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.381 -2.950 -2.777 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -3.869 -4.580 -3.167 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.725 -1.522 -3.041 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.752 -1.251 -4.800 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.222 -0.979 -3.835 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.284 -4.004 -0.863 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.815 -4.268 -1.833 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.335 -2.612 -1.437 1.00 0.00 H new ATOM 378 N ILE A 27 -5.748 -2.447 -4.578 1.00 0.00 N ATOM 379 CA ILE A 27 -6.889 -1.551 -4.432 1.00 0.00 C ATOM 380 C ILE A 27 -6.684 -0.585 -3.271 1.00 0.00 C ATOM 381 O ILE A 27 -6.510 -1.002 -2.125 1.00 0.00 O ATOM 382 CB ILE A 27 -8.196 -2.335 -4.209 1.00 0.00 C ATOM 383 CG1 ILE A 27 -8.472 -3.258 -5.398 1.00 0.00 C ATOM 384 CG2 ILE A 27 -9.358 -1.377 -3.994 1.00 0.00 C ATOM 385 CD1 ILE A 27 -8.799 -2.516 -6.675 1.00 0.00 C ATOM 0 H ILE A 27 -5.808 -3.300 -4.022 1.00 0.00 H new ATOM 0 HA ILE A 27 -6.968 -0.987 -5.361 1.00 0.00 H new ATOM 0 HB ILE A 27 -8.086 -2.949 -3.315 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -7.600 -3.890 -5.567 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -9.302 -3.920 -5.149 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -10.275 -1.946 -3.838 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -9.162 -0.758 -3.119 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -9.471 -0.740 -4.871 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -8.983 -3.233 -7.475 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -9.689 -1.905 -6.523 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -7.961 -1.875 -6.948 1.00 0.00 H new ATOM 397 N PHE A 28 -6.708 0.709 -3.573 1.00 0.00 N ATOM 398 CA PHE A 28 -6.526 1.736 -2.554 1.00 0.00 C ATOM 399 C PHE A 28 -7.452 2.922 -2.806 1.00 0.00 C ATOM 400 O PHE A 28 -8.115 2.997 -3.841 1.00 0.00 O ATOM 401 CB PHE A 28 -5.070 2.207 -2.529 1.00 0.00 C ATOM 402 CG PHE A 28 -4.693 3.053 -3.711 1.00 0.00 C ATOM 403 CD1 PHE A 28 -4.923 4.420 -3.703 1.00 0.00 C ATOM 404 CD2 PHE A 28 -4.109 2.482 -4.830 1.00 0.00 C ATOM 405 CE1 PHE A 28 -4.577 5.200 -4.790 1.00 0.00 C ATOM 406 CE2 PHE A 28 -3.761 3.258 -5.920 1.00 0.00 C ATOM 407 CZ PHE A 28 -3.995 4.619 -5.899 1.00 0.00 C ATOM 0 H PHE A 28 -6.852 1.071 -4.516 1.00 0.00 H new ATOM 0 HA PHE A 28 -6.777 1.301 -1.586 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -4.896 2.775 -1.615 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -4.415 1.336 -2.492 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -5.377 4.880 -2.838 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -3.923 1.418 -4.851 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -4.762 6.264 -4.772 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -3.307 2.801 -6.787 1.00 0.00 H new ATOM 0 HZ PHE A 28 -3.723 5.228 -6.749 1.00 0.00 H new ATOM 417 N ILE A 29 -7.491 3.847 -1.853 1.00 0.00 N ATOM 418 CA ILE A 29 -8.335 5.030 -1.971 1.00 0.00 C ATOM 419 C ILE A 29 -7.505 6.266 -2.302 1.00 0.00 C ATOM 420 O ILE A 29 -6.718 6.736 -1.480 1.00 0.00 O ATOM 421 CB ILE A 29 -9.127 5.288 -0.676 1.00 0.00 C ATOM 422 CG1 ILE A 29 -9.916 4.040 -0.278 1.00 0.00 C ATOM 423 CG2 ILE A 29 -10.060 6.477 -0.854 1.00 0.00 C ATOM 424 CD1 ILE A 29 -11.130 3.790 -1.145 1.00 0.00 C ATOM 0 H ILE A 29 -6.948 3.800 -0.991 1.00 0.00 H new ATOM 0 HA ILE A 29 -9.036 4.838 -2.783 1.00 0.00 H new ATOM 0 HB ILE A 29 -8.423 5.520 0.123 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -9.258 3.172 -0.329 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -10.235 4.137 0.760 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.613 6.647 0.070 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -9.476 7.365 -1.096 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -10.760 6.272 -1.664 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.641 2.889 -0.805 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -11.809 4.640 -1.075 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.817 3.660 -2.181 1.00 0.00 H new ATOM 623 N PRO A 40 -1.425 5.844 -11.412 1.00 0.00 N ATOM 624 CA PRO A 40 -2.084 5.486 -10.152 1.00 0.00 C ATOM 625 C PRO A 40 -1.216 4.586 -9.279 1.00 0.00 C ATOM 626 O PRO A 40 -1.092 3.389 -9.536 1.00 0.00 O ATOM 627 CB PRO A 40 -3.339 4.739 -10.608 1.00 0.00 C ATOM 628 CG PRO A 40 -2.991 4.197 -11.952 1.00 0.00 C ATOM 629 CD PRO A 40 -2.060 5.201 -12.574 1.00 0.00 C ATOM 0 HA PRO A 40 -2.292 6.362 -9.538 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.598 3.940 -9.914 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.199 5.406 -10.661 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.513 3.221 -11.868 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.884 4.063 -12.562 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.324 4.721 -13.219 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.599 5.923 -13.188 1.00 0.00 H new ATOM 637 N MET A 41 -0.617 5.170 -8.247 1.00 0.00 N ATOM 638 CA MET A 41 0.238 4.419 -7.335 1.00 0.00 C ATOM 639 C MET A 41 -0.385 4.341 -5.945 1.00 0.00 C ATOM 640 O MET A 41 -0.870 5.341 -5.414 1.00 0.00 O ATOM 641 CB MET A 41 1.622 5.067 -7.250 1.00 0.00 C ATOM 642 CG MET A 41 2.396 5.020 -8.558 1.00 0.00 C ATOM 643 SD MET A 41 4.179 4.939 -8.307 1.00 0.00 S ATOM 644 CE MET A 41 4.526 3.275 -8.871 1.00 0.00 C ATOM 0 H MET A 41 -0.708 6.161 -8.021 1.00 0.00 H new ATOM 0 HA MET A 41 0.341 3.406 -7.725 1.00 0.00 H new ATOM 0 HB2 MET A 41 1.509 6.106 -6.941 1.00 0.00 H new ATOM 0 HB3 MET A 41 2.202 4.565 -6.476 1.00 0.00 H new ATOM 0 HG2 MET A 41 2.074 4.153 -9.135 1.00 0.00 H new ATOM 0 HG3 MET A 41 2.156 5.903 -9.150 1.00 0.00 H new ATOM 0 HE1 MET A 41 5.584 3.055 -8.728 1.00 0.00 H new ATOM 0 HE2 MET A 41 3.928 2.565 -8.300 1.00 0.00 H new ATOM 0 HE3 MET A 41 4.278 3.190 -9.929 1.00 0.00 H new ATOM 654 N CYS A 42 -0.370 3.148 -5.361 1.00 0.00 N ATOM 655 CA CYS A 42 -0.934 2.938 -4.033 1.00 0.00 C ATOM 656 C CYS A 42 0.044 3.383 -2.950 1.00 0.00 C ATOM 657 O CYS A 42 1.259 3.280 -3.117 1.00 0.00 O ATOM 658 CB CYS A 42 -1.295 1.465 -3.836 1.00 0.00 C ATOM 659 SG CYS A 42 0.139 0.342 -3.836 1.00 0.00 S ATOM 0 H CYS A 42 0.027 2.311 -5.787 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.839 3.541 -3.951 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.828 1.356 -2.892 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.981 1.161 -4.627 1.00 0.00 H new ATOM 0 HG CYS A 42 0.043 -0.484 -4.835 1.00 0.00 H new ATOM 664 N GLU A 43 -0.495 3.877 -1.840 1.00 0.00 N ATOM 665 CA GLU A 43 0.331 4.338 -0.730 1.00 0.00 C ATOM 666 C GLU A 43 1.593 3.490 -0.602 1.00 0.00 C ATOM 667 O GLU A 43 2.692 4.014 -0.422 1.00 0.00 O ATOM 668 CB GLU A 43 -0.462 4.293 0.578 1.00 0.00 C ATOM 669 CG GLU A 43 -1.491 5.404 0.705 1.00 0.00 C ATOM 670 CD GLU A 43 -2.131 5.453 2.078 1.00 0.00 C ATOM 671 OE1 GLU A 43 -1.475 5.030 3.053 1.00 0.00 O ATOM 672 OE2 GLU A 43 -3.287 5.913 2.179 1.00 0.00 O ATOM 0 H GLU A 43 -1.499 3.968 -1.685 1.00 0.00 H new ATOM 0 HA GLU A 43 0.625 5.368 -0.933 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -0.968 3.330 0.653 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.232 4.355 1.416 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.014 6.362 0.497 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.266 5.264 -0.048 1.00 0.00 H new ATOM 679 N LYS A 44 1.426 2.175 -0.695 1.00 0.00 N ATOM 680 CA LYS A 44 2.550 1.252 -0.590 1.00 0.00 C ATOM 681 C LYS A 44 3.641 1.606 -1.596 1.00 0.00 C ATOM 682 O LYS A 44 4.777 1.894 -1.219 1.00 0.00 O ATOM 683 CB LYS A 44 2.078 -0.186 -0.819 1.00 0.00 C ATOM 684 CG LYS A 44 3.189 -1.216 -0.705 1.00 0.00 C ATOM 685 CD LYS A 44 2.647 -2.579 -0.306 1.00 0.00 C ATOM 686 CE LYS A 44 2.517 -2.707 1.204 1.00 0.00 C ATOM 687 NZ LYS A 44 1.585 -3.803 1.589 1.00 0.00 N ATOM 0 H LYS A 44 0.523 1.724 -0.843 1.00 0.00 H new ATOM 0 HA LYS A 44 2.965 1.337 0.414 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.298 -0.423 -0.095 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.627 -0.258 -1.809 1.00 0.00 H new ATOM 0 HG2 LYS A 44 3.711 -1.296 -1.658 1.00 0.00 H new ATOM 0 HG3 LYS A 44 3.920 -0.884 0.032 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.673 -2.735 -0.771 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.308 -3.359 -0.683 1.00 0.00 H new ATOM 0 HE2 LYS A 44 3.499 -2.896 1.638 1.00 0.00 H new ATOM 0 HE3 LYS A 44 2.160 -1.764 1.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 1.523 -3.858 2.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 0.642 -3.611 1.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 1.938 -4.707 1.215 1.00 0.00 H new ATOM 701 N CYS A 45 3.288 1.585 -2.877 1.00 0.00 N ATOM 702 CA CYS A 45 4.236 1.905 -3.937 1.00 0.00 C ATOM 703 C CYS A 45 4.786 3.318 -3.766 1.00 0.00 C ATOM 704 O CYS A 45 5.995 3.537 -3.841 1.00 0.00 O ATOM 705 CB CYS A 45 3.567 1.768 -5.306 1.00 0.00 C ATOM 706 SG CYS A 45 3.256 0.046 -5.813 1.00 0.00 S ATOM 0 H CYS A 45 2.352 1.350 -3.206 1.00 0.00 H new ATOM 0 HA CYS A 45 5.066 1.201 -3.874 1.00 0.00 H new ATOM 0 HB2 CYS A 45 2.620 2.308 -5.291 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.196 2.248 -6.056 1.00 0.00 H new ATOM 0 HG CYS A 45 2.121 -0.353 -5.320 1.00 0.00 H new ATOM 711 N ARG A 46 3.890 4.272 -3.537 1.00 0.00 N ATOM 712 CA ARG A 46 4.285 5.664 -3.356 1.00 0.00 C ATOM 713 C ARG A 46 5.527 5.766 -2.475 1.00 0.00 C ATOM 714 O ARG A 46 6.461 6.507 -2.784 1.00 0.00 O ATOM 715 CB ARG A 46 3.139 6.465 -2.736 1.00 0.00 C ATOM 716 CG ARG A 46 1.931 6.606 -3.648 1.00 0.00 C ATOM 717 CD ARG A 46 1.187 7.907 -3.390 1.00 0.00 C ATOM 718 NE ARG A 46 0.041 8.068 -4.280 1.00 0.00 N ATOM 719 CZ ARG A 46 -1.155 7.542 -4.042 1.00 0.00 C ATOM 720 NH1 ARG A 46 -1.360 6.824 -2.946 1.00 0.00 N ATOM 721 NH2 ARG A 46 -2.149 7.733 -4.900 1.00 0.00 N ATOM 0 H ARG A 46 2.886 4.107 -3.472 1.00 0.00 H new ATOM 0 HA ARG A 46 4.520 6.079 -4.336 1.00 0.00 H new ATOM 0 HB2 ARG A 46 2.829 5.982 -1.809 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.502 7.458 -2.472 1.00 0.00 H new ATOM 0 HG2 ARG A 46 2.253 6.570 -4.689 1.00 0.00 H new ATOM 0 HG3 ARG A 46 1.257 5.763 -3.494 1.00 0.00 H new ATOM 0 HD2 ARG A 46 0.848 7.931 -2.354 1.00 0.00 H new ATOM 0 HD3 ARG A 46 1.869 8.747 -3.522 1.00 0.00 H new ATOM 0 HE ARG A 46 0.166 8.615 -5.132 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -0.598 6.675 -2.284 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -2.279 6.421 -2.765 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -1.995 8.285 -5.744 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -3.067 7.328 -4.715 1.00 0.00 H new