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 -174:sc= -1.29 USER MOD Set 1.2: A 24 CYS SG : rot -117:sc= -2.39! USER MOD Set 1.3: A 42 CYS SG : rot -36:sc= 1.51 USER MOD Set 1.4: A 45 CYS SG : rot 67:sc= 0.263 USER MOD Single : A 18 SER OG : rot 180:sc= -0.173 USER MOD Single : A 19 GLN : amide:sc= -0.16 X(o=-0.16,f=-0.16) 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 -133:sc= -3.11 (180deg=-8.06!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 249 N SER A 18 -12.351 4.434 -5.527 1.00 0.00 N ATOM 250 CA SER A 18 -11.307 3.421 -5.420 1.00 0.00 C ATOM 251 C SER A 18 -10.594 3.233 -6.756 1.00 0.00 C ATOM 252 O SER A 18 -11.227 2.962 -7.776 1.00 0.00 O ATOM 253 CB SER A 18 -11.903 2.091 -4.955 1.00 0.00 C ATOM 254 OG SER A 18 -12.290 2.154 -3.593 1.00 0.00 O ATOM 0 HA SER A 18 -10.579 3.761 -4.684 1.00 0.00 H new ATOM 0 HB2 SER A 18 -12.767 1.841 -5.571 1.00 0.00 H new ATOM 0 HB3 SER A 18 -11.172 1.294 -5.092 1.00 0.00 H new ATOM 0 HG SER A 18 -12.669 1.292 -3.321 1.00 0.00 H new ATOM 260 N GLN A 19 -9.273 3.378 -6.740 1.00 0.00 N ATOM 261 CA GLN A 19 -8.474 3.225 -7.950 1.00 0.00 C ATOM 262 C GLN A 19 -7.541 2.023 -7.837 1.00 0.00 C ATOM 263 O GLN A 19 -7.064 1.693 -6.751 1.00 0.00 O ATOM 264 CB GLN A 19 -7.661 4.493 -8.213 1.00 0.00 C ATOM 265 CG GLN A 19 -7.234 4.652 -9.664 1.00 0.00 C ATOM 266 CD GLN A 19 -8.408 4.873 -10.597 1.00 0.00 C ATOM 267 OE1 GLN A 19 -9.207 5.789 -10.401 1.00 0.00 O ATOM 268 NE2 GLN A 19 -8.518 4.033 -11.620 1.00 0.00 N ATOM 0 H GLN A 19 -8.734 3.601 -5.903 1.00 0.00 H new ATOM 0 HA GLN A 19 -9.154 3.058 -8.786 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -8.252 5.361 -7.920 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -6.773 4.483 -7.581 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.546 5.494 -9.746 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -6.688 3.762 -9.978 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -7.833 3.288 -11.744 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -9.288 4.133 -12.282 1.00 0.00 H new ATOM 277 N LYS A 20 -7.284 1.372 -8.966 1.00 0.00 N ATOM 278 CA LYS A 20 -6.408 0.207 -8.996 1.00 0.00 C ATOM 279 C LYS A 20 -4.993 0.601 -9.409 1.00 0.00 C ATOM 280 O LYS A 20 -4.761 1.024 -10.542 1.00 0.00 O ATOM 281 CB LYS A 20 -6.958 -0.846 -9.961 1.00 0.00 C ATOM 282 CG LYS A 20 -6.411 -2.242 -9.713 1.00 0.00 C ATOM 283 CD LYS A 20 -7.074 -3.268 -10.617 1.00 0.00 C ATOM 284 CE LYS A 20 -6.266 -4.555 -10.686 1.00 0.00 C ATOM 285 NZ LYS A 20 -6.908 -5.567 -11.569 1.00 0.00 N ATOM 0 H LYS A 20 -7.670 1.632 -9.874 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.371 -0.214 -7.991 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.045 -0.870 -9.878 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -6.723 -0.549 -10.983 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.334 -2.248 -9.883 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.571 -2.517 -8.670 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -8.076 -3.486 -10.248 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.186 -2.853 -11.619 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.264 -4.335 -11.054 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.154 -4.967 -9.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.327 -6.429 -11.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.854 -5.796 -11.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.992 -5.184 -12.532 1.00 0.00 H new ATOM 299 N CYS A 21 -4.050 0.458 -8.484 1.00 0.00 N ATOM 300 CA CYS A 21 -2.658 0.798 -8.751 1.00 0.00 C ATOM 301 C CYS A 21 -2.179 0.147 -10.046 1.00 0.00 C ATOM 302 O CYS A 21 -2.734 -0.857 -10.490 1.00 0.00 O ATOM 303 CB CYS A 21 -1.770 0.356 -7.586 1.00 0.00 C ATOM 304 SG CYS A 21 -0.020 0.828 -7.764 1.00 0.00 S ATOM 0 H CYS A 21 -4.225 0.109 -7.542 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.589 1.880 -8.861 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.159 0.786 -6.663 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.834 -0.727 -7.485 1.00 0.00 H new ATOM 0 HG CYS A 21 0.670 0.309 -6.792 1.00 0.00 H new ATOM 309 N SER A 22 -1.144 0.728 -10.646 1.00 0.00 N ATOM 310 CA SER A 22 -0.592 0.208 -11.891 1.00 0.00 C ATOM 311 C SER A 22 0.746 -0.483 -11.645 1.00 0.00 C ATOM 312 O SER A 22 1.154 -1.362 -12.404 1.00 0.00 O ATOM 313 CB SER A 22 -0.416 1.338 -12.907 1.00 0.00 C ATOM 314 OG SER A 22 0.371 0.916 -14.007 1.00 0.00 O ATOM 0 H SER A 22 -0.671 1.559 -10.290 1.00 0.00 H new ATOM 0 HA SER A 22 -1.292 -0.525 -12.292 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.393 1.669 -13.260 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.056 2.194 -12.425 1.00 0.00 H new ATOM 0 HG SER A 22 0.468 1.655 -14.643 1.00 0.00 H new ATOM 320 N LYS A 23 1.426 -0.079 -10.577 1.00 0.00 N ATOM 321 CA LYS A 23 2.718 -0.658 -10.228 1.00 0.00 C ATOM 322 C LYS A 23 2.555 -2.092 -9.733 1.00 0.00 C ATOM 323 O LYS A 23 3.086 -3.029 -10.329 1.00 0.00 O ATOM 324 CB LYS A 23 3.406 0.189 -9.154 1.00 0.00 C ATOM 325 CG LYS A 23 4.688 -0.428 -8.622 1.00 0.00 C ATOM 326 CD LYS A 23 5.898 0.028 -9.419 1.00 0.00 C ATOM 327 CE LYS A 23 7.189 -0.535 -8.843 1.00 0.00 C ATOM 328 NZ LYS A 23 8.321 -0.421 -9.803 1.00 0.00 N ATOM 0 H LYS A 23 1.103 0.648 -9.938 1.00 0.00 H new ATOM 0 HA LYS A 23 3.338 -0.670 -11.125 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.630 1.172 -9.567 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.715 0.341 -8.325 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.817 -0.155 -7.575 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.614 -1.515 -8.661 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.792 -0.289 -10.456 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.944 1.117 -9.422 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.438 -0.005 -7.924 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.042 -1.582 -8.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.182 -0.815 -9.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.095 -0.948 -10.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.478 0.580 -10.037 1.00 0.00 H new ATOM 342 N CYS A 24 1.817 -2.255 -8.640 1.00 0.00 N ATOM 343 CA CYS A 24 1.583 -3.575 -8.065 1.00 0.00 C ATOM 344 C CYS A 24 0.238 -4.135 -8.520 1.00 0.00 C ATOM 345 O CYS A 24 0.142 -5.293 -8.925 1.00 0.00 O ATOM 346 CB CYS A 24 1.628 -3.504 -6.538 1.00 0.00 C ATOM 347 SG CYS A 24 0.228 -2.607 -5.793 1.00 0.00 S ATOM 0 H CYS A 24 1.371 -1.490 -8.135 1.00 0.00 H new ATOM 0 HA CYS A 24 2.372 -4.242 -8.414 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.650 -4.518 -6.138 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.557 -3.022 -6.235 1.00 0.00 H new ATOM 0 HG CYS A 24 0.669 -1.556 -5.168 1.00 0.00 H new ATOM 352 N GLY A 25 -0.798 -3.305 -8.449 1.00 0.00 N ATOM 353 CA GLY A 25 -2.122 -3.735 -8.856 1.00 0.00 C ATOM 354 C GLY A 25 -3.023 -4.035 -7.675 1.00 0.00 C ATOM 355 O GLY A 25 -3.701 -5.063 -7.647 1.00 0.00 O ATOM 0 H GLY A 25 -0.744 -2.342 -8.117 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.580 -2.959 -9.470 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.036 -4.625 -9.479 1.00 0.00 H new ATOM 359 N ILE A 26 -3.030 -3.137 -6.695 1.00 0.00 N ATOM 360 CA ILE A 26 -3.854 -3.312 -5.505 1.00 0.00 C ATOM 361 C ILE A 26 -4.942 -2.245 -5.429 1.00 0.00 C ATOM 362 O ILE A 26 -4.847 -1.201 -6.074 1.00 0.00 O ATOM 363 CB ILE A 26 -3.007 -3.257 -4.221 1.00 0.00 C ATOM 364 CG1 ILE A 26 -3.838 -3.702 -3.016 1.00 0.00 C ATOM 365 CG2 ILE A 26 -2.460 -1.854 -4.005 1.00 0.00 C ATOM 366 CD1 ILE A 26 -3.044 -3.786 -1.731 1.00 0.00 C ATOM 0 H ILE A 26 -2.475 -2.281 -6.702 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.317 -4.296 -5.583 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.165 -3.940 -4.330 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.665 -3.005 -2.878 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.276 -4.678 -3.227 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.863 -1.832 -3.093 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.836 -1.572 -4.853 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.288 -1.151 -3.914 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.697 -4.107 -0.920 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -2.233 -4.505 -1.850 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.628 -2.806 -1.495 1.00 0.00 H new ATOM 378 N ILE A 27 -5.972 -2.515 -4.635 1.00 0.00 N ATOM 379 CA ILE A 27 -7.076 -1.578 -4.472 1.00 0.00 C ATOM 380 C ILE A 27 -6.785 -0.573 -3.362 1.00 0.00 C ATOM 381 O ILE A 27 -6.505 -0.951 -2.225 1.00 0.00 O ATOM 382 CB ILE A 27 -8.394 -2.309 -4.153 1.00 0.00 C ATOM 383 CG1 ILE A 27 -8.754 -3.274 -5.284 1.00 0.00 C ATOM 384 CG2 ILE A 27 -9.515 -1.307 -3.928 1.00 0.00 C ATOM 385 CD1 ILE A 27 -8.874 -2.604 -6.635 1.00 0.00 C ATOM 0 H ILE A 27 -6.065 -3.375 -4.094 1.00 0.00 H new ATOM 0 HA ILE A 27 -7.183 -1.050 -5.419 1.00 0.00 H new ATOM 0 HB ILE A 27 -8.260 -2.885 -3.238 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -7.995 -4.054 -5.341 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -9.698 -3.764 -5.046 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -10.439 -1.839 -3.704 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -9.259 -0.656 -3.092 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -9.652 -0.706 -4.827 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -9.131 -3.348 -7.389 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -9.653 -1.843 -6.596 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -7.924 -2.137 -6.895 1.00 0.00 H new ATOM 397 N PHE A 28 -6.854 0.710 -3.701 1.00 0.00 N ATOM 398 CA PHE A 28 -6.598 1.771 -2.734 1.00 0.00 C ATOM 399 C PHE A 28 -7.433 3.009 -3.050 1.00 0.00 C ATOM 400 O PHE A 28 -7.860 3.208 -4.188 1.00 0.00 O ATOM 401 CB PHE A 28 -5.112 2.133 -2.723 1.00 0.00 C ATOM 402 CG PHE A 28 -4.680 2.929 -3.922 1.00 0.00 C ATOM 403 CD1 PHE A 28 -4.884 4.298 -3.971 1.00 0.00 C ATOM 404 CD2 PHE A 28 -4.070 2.307 -5.000 1.00 0.00 C ATOM 405 CE1 PHE A 28 -4.488 5.032 -5.074 1.00 0.00 C ATOM 406 CE2 PHE A 28 -3.672 3.035 -6.105 1.00 0.00 C ATOM 407 CZ PHE A 28 -3.881 4.400 -6.141 1.00 0.00 C ATOM 0 H PHE A 28 -7.085 1.040 -4.638 1.00 0.00 H new ATOM 0 HA PHE A 28 -6.883 1.405 -1.748 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -4.892 2.703 -1.820 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -4.523 1.217 -2.674 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -5.357 4.798 -3.139 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -3.904 1.240 -4.976 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -4.653 6.099 -5.101 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -3.199 2.538 -6.939 1.00 0.00 H new ATOM 0 HZ PHE A 28 -3.570 4.972 -7.003 1.00 0.00 H new ATOM 417 N ILE A 29 -7.661 3.836 -2.036 1.00 0.00 N ATOM 418 CA ILE A 29 -8.443 5.054 -2.206 1.00 0.00 C ATOM 419 C ILE A 29 -7.556 6.225 -2.613 1.00 0.00 C ATOM 420 O ILE A 29 -6.456 6.396 -2.087 1.00 0.00 O ATOM 421 CB ILE A 29 -9.199 5.422 -0.915 1.00 0.00 C ATOM 422 CG1 ILE A 29 -10.041 4.238 -0.436 1.00 0.00 C ATOM 423 CG2 ILE A 29 -10.077 6.643 -1.146 1.00 0.00 C ATOM 424 CD1 ILE A 29 -11.195 3.905 -1.356 1.00 0.00 C ATOM 0 H ILE A 29 -7.315 3.685 -1.088 1.00 0.00 H new ATOM 0 HA ILE A 29 -9.166 4.857 -2.998 1.00 0.00 H new ATOM 0 HB ILE A 29 -8.470 5.663 -0.141 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -9.400 3.362 -0.339 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -10.431 4.458 0.558 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.605 6.891 -0.225 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -9.455 7.487 -1.446 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -10.801 6.427 -1.932 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.748 3.056 -0.954 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -11.859 4.766 -1.434 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.811 3.653 -2.344 1.00 0.00 H new ATOM 623 N PRO A 40 -1.464 6.740 -10.789 1.00 0.00 N ATOM 624 CA PRO A 40 -2.252 5.907 -9.877 1.00 0.00 C ATOM 625 C PRO A 40 -1.397 4.873 -9.151 1.00 0.00 C ATOM 626 O PRO A 40 -1.341 3.710 -9.550 1.00 0.00 O ATOM 627 CB PRO A 40 -3.255 5.216 -10.804 1.00 0.00 C ATOM 628 CG PRO A 40 -2.590 5.200 -12.137 1.00 0.00 C ATOM 629 CD PRO A 40 -1.764 6.455 -12.203 1.00 0.00 C ATOM 0 HA PRO A 40 -2.717 6.496 -9.087 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.480 4.206 -10.462 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.200 5.758 -10.839 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -1.964 4.315 -12.250 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.326 5.175 -12.940 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.854 6.307 -12.785 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.312 7.273 -12.670 1.00 0.00 H new ATOM 637 N MET A 41 -0.733 5.305 -8.084 1.00 0.00 N ATOM 638 CA MET A 41 0.118 4.415 -7.302 1.00 0.00 C ATOM 639 C MET A 41 -0.361 4.336 -5.856 1.00 0.00 C ATOM 640 O MET A 41 -0.768 5.341 -5.271 1.00 0.00 O ATOM 641 CB MET A 41 1.570 4.894 -7.346 1.00 0.00 C ATOM 642 CG MET A 41 2.291 4.533 -8.634 1.00 0.00 C ATOM 643 SD MET A 41 4.052 4.914 -8.575 1.00 0.00 S ATOM 644 CE MET A 41 4.739 3.292 -8.250 1.00 0.00 C ATOM 0 H MET A 41 -0.768 6.265 -7.741 1.00 0.00 H new ATOM 0 HA MET A 41 0.059 3.419 -7.740 1.00 0.00 H new ATOM 0 HB2 MET A 41 1.591 5.976 -7.219 1.00 0.00 H new ATOM 0 HB3 MET A 41 2.111 4.464 -6.503 1.00 0.00 H new ATOM 0 HG2 MET A 41 2.160 3.469 -8.833 1.00 0.00 H new ATOM 0 HG3 MET A 41 1.834 5.071 -9.464 1.00 0.00 H new ATOM 0 HE1 MET A 41 5.472 3.362 -7.446 1.00 0.00 H new ATOM 0 HE2 MET A 41 3.941 2.611 -7.955 1.00 0.00 H new ATOM 0 HE3 MET A 41 5.223 2.915 -9.151 1.00 0.00 H new ATOM 654 N CYS A 42 -0.311 3.138 -5.285 1.00 0.00 N ATOM 655 CA CYS A 42 -0.740 2.928 -3.908 1.00 0.00 C ATOM 656 C CYS A 42 0.288 3.485 -2.927 1.00 0.00 C ATOM 657 O CYS A 42 1.480 3.539 -3.227 1.00 0.00 O ATOM 658 CB CYS A 42 -0.960 1.437 -3.642 1.00 0.00 C ATOM 659 SG CYS A 42 0.541 0.420 -3.822 1.00 0.00 S ATOM 0 H CYS A 42 0.023 2.297 -5.755 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.681 3.459 -3.762 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.351 1.313 -2.632 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.722 1.065 -4.327 1.00 0.00 H new ATOM 0 HG CYS A 42 1.265 0.884 -4.797 1.00 0.00 H new ATOM 664 N GLU A 43 -0.184 3.897 -1.754 1.00 0.00 N ATOM 665 CA GLU A 43 0.695 4.450 -0.730 1.00 0.00 C ATOM 666 C GLU A 43 1.916 3.559 -0.522 1.00 0.00 C ATOM 667 O GLU A 43 3.001 4.040 -0.194 1.00 0.00 O ATOM 668 CB GLU A 43 -0.063 4.612 0.590 1.00 0.00 C ATOM 669 CG GLU A 43 -0.600 3.304 1.147 1.00 0.00 C ATOM 670 CD GLU A 43 -0.770 3.339 2.654 1.00 0.00 C ATOM 671 OE1 GLU A 43 -1.527 4.202 3.145 1.00 0.00 O ATOM 672 OE2 GLU A 43 -0.146 2.504 3.341 1.00 0.00 O ATOM 0 H GLU A 43 -1.168 3.858 -1.490 1.00 0.00 H new ATOM 0 HA GLU A 43 1.035 5.429 -1.069 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.600 5.066 1.327 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.894 5.302 0.440 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.560 3.082 0.682 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.078 2.494 0.880 1.00 0.00 H new ATOM 679 N LYS A 44 1.731 2.257 -0.714 1.00 0.00 N ATOM 680 CA LYS A 44 2.816 1.297 -0.549 1.00 0.00 C ATOM 681 C LYS A 44 3.895 1.509 -1.606 1.00 0.00 C ATOM 682 O LYS A 44 5.089 1.467 -1.307 1.00 0.00 O ATOM 683 CB LYS A 44 2.277 -0.132 -0.634 1.00 0.00 C ATOM 684 CG LYS A 44 3.366 -1.190 -0.694 1.00 0.00 C ATOM 685 CD LYS A 44 2.779 -2.590 -0.774 1.00 0.00 C ATOM 686 CE LYS A 44 2.266 -2.901 -2.171 1.00 0.00 C ATOM 687 NZ LYS A 44 1.458 -4.151 -2.200 1.00 0.00 N ATOM 0 H LYS A 44 0.839 1.842 -0.984 1.00 0.00 H new ATOM 0 HA LYS A 44 3.260 1.453 0.434 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.643 -0.324 0.231 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.646 -0.221 -1.518 1.00 0.00 H new ATOM 0 HG2 LYS A 44 4.001 -1.011 -1.561 1.00 0.00 H new ATOM 0 HG3 LYS A 44 4.001 -1.110 0.188 1.00 0.00 H new ATOM 0 HD2 LYS A 44 3.538 -3.320 -0.493 1.00 0.00 H new ATOM 0 HD3 LYS A 44 1.964 -2.685 -0.057 1.00 0.00 H new ATOM 0 HE2 LYS A 44 1.660 -2.069 -2.529 1.00 0.00 H new ATOM 0 HE3 LYS A 44 3.110 -2.998 -2.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 1.127 -4.328 -3.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.043 -4.950 -1.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 0.639 -4.049 -1.568 1.00 0.00 H new ATOM 701 N CYS A 45 3.468 1.737 -2.844 1.00 0.00 N ATOM 702 CA CYS A 45 4.397 1.957 -3.946 1.00 0.00 C ATOM 703 C CYS A 45 4.965 3.372 -3.905 1.00 0.00 C ATOM 704 O CYS A 45 6.130 3.595 -4.237 1.00 0.00 O ATOM 705 CB CYS A 45 3.699 1.714 -5.285 1.00 0.00 C ATOM 706 SG CYS A 45 3.205 -0.018 -5.563 1.00 0.00 S ATOM 0 H CYS A 45 2.484 1.774 -3.109 1.00 0.00 H new ATOM 0 HA CYS A 45 5.221 1.251 -3.840 1.00 0.00 H new ATOM 0 HB2 CYS A 45 2.813 2.347 -5.341 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.364 2.025 -6.091 1.00 0.00 H new ATOM 0 HG CYS A 45 2.268 -0.342 -4.722 1.00 0.00 H new ATOM 711 N ARG A 46 4.134 4.326 -3.495 1.00 0.00 N ATOM 712 CA ARG A 46 4.553 5.720 -3.412 1.00 0.00 C ATOM 713 C ARG A 46 5.659 5.894 -2.376 1.00 0.00 C ATOM 714 O ARG A 46 6.730 6.422 -2.677 1.00 0.00 O ATOM 715 CB ARG A 46 3.362 6.611 -3.057 1.00 0.00 C ATOM 716 CG ARG A 46 2.222 6.533 -4.059 1.00 0.00 C ATOM 717 CD ARG A 46 1.083 7.467 -3.682 1.00 0.00 C ATOM 718 NE ARG A 46 1.430 8.869 -3.899 1.00 0.00 N ATOM 719 CZ ARG A 46 1.346 9.472 -5.079 1.00 0.00 C ATOM 720 NH1 ARG A 46 0.928 8.800 -6.143 1.00 0.00 N ATOM 721 NH2 ARG A 46 1.680 10.751 -5.197 1.00 0.00 N ATOM 0 H ARG A 46 3.167 4.159 -3.215 1.00 0.00 H new ATOM 0 HA ARG A 46 4.942 6.016 -4.386 1.00 0.00 H new ATOM 0 HB2 ARG A 46 2.989 6.329 -2.073 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.701 7.644 -2.985 1.00 0.00 H new ATOM 0 HG2 ARG A 46 2.591 6.790 -5.052 1.00 0.00 H new ATOM 0 HG3 ARG A 46 1.852 5.509 -4.112 1.00 0.00 H new ATOM 0 HD2 ARG A 46 0.200 7.217 -4.270 1.00 0.00 H new ATOM 0 HD3 ARG A 46 0.822 7.316 -2.634 1.00 0.00 H new ATOM 0 HE ARG A 46 1.755 9.415 -3.101 1.00 0.00 H new ATOM 0 HH11 ARG A 46 0.670 7.817 -6.056 1.00 0.00 H new ATOM 0 HH12 ARG A 46 0.865 9.266 -7.048 1.00 0.00 H new ATOM 0 HH21 ARG A 46 2.002 11.272 -4.381 1.00 0.00 H new ATOM 0 HH22 ARG A 46 1.615 11.213 -6.104 1.00 0.00 H new