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 21 CYS SG : rot 180:sc= -1.16 USER MOD Set 1.2: A 24 CYS SG : rot -121:sc= -1.93! USER MOD Set 1.3: A 42 CYS SG : rot -46:sc= 1.09 USER MOD Set 1.4: A 45 CYS SG : rot 66:sc= 0.425 USER MOD Single : A 18 SER OG : rot 25:sc= 0.0217 USER MOD Single : A 19 GLN : amide:sc= -2.3 K(o=-2.3,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= -0.204 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 MET CE :methyl -113:sc= -3.69! (180deg=-8.28!) USER MOD Single : A 44 LYS NZ :NH3+ -164:sc= -0.0218 (180deg=-0.297) USER MOD ----------------------------------------------------------------- ATOM 249 N SER A 18 -11.775 5.142 -5.097 1.00 0.00 N ATOM 250 CA SER A 18 -10.662 4.200 -5.064 1.00 0.00 C ATOM 251 C SER A 18 -9.911 4.200 -6.392 1.00 0.00 C ATOM 252 O SER A 18 -10.357 4.801 -7.369 1.00 0.00 O ATOM 253 CB SER A 18 -11.168 2.790 -4.752 1.00 0.00 C ATOM 254 OG SER A 18 -11.746 2.731 -3.460 1.00 0.00 O ATOM 0 HA SER A 18 -9.976 4.514 -4.278 1.00 0.00 H new ATOM 0 HB2 SER A 18 -11.905 2.491 -5.498 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.343 2.081 -4.818 1.00 0.00 H new ATOM 0 HG SER A 18 -12.061 3.622 -3.202 1.00 0.00 H new ATOM 260 N GLN A 19 -8.768 3.522 -6.419 1.00 0.00 N ATOM 261 CA GLN A 19 -7.954 3.444 -7.626 1.00 0.00 C ATOM 262 C GLN A 19 -7.116 2.170 -7.637 1.00 0.00 C ATOM 263 O GLN A 19 -6.605 1.741 -6.602 1.00 0.00 O ATOM 264 CB GLN A 19 -7.042 4.668 -7.731 1.00 0.00 C ATOM 265 CG GLN A 19 -6.071 4.605 -8.899 1.00 0.00 C ATOM 266 CD GLN A 19 -5.672 5.978 -9.401 1.00 0.00 C ATOM 267 OE1 GLN A 19 -4.725 6.585 -8.898 1.00 0.00 O ATOM 268 NE2 GLN A 19 -6.393 6.477 -10.398 1.00 0.00 N ATOM 0 H GLN A 19 -8.385 3.019 -5.619 1.00 0.00 H new ATOM 0 HA GLN A 19 -8.625 3.423 -8.485 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -7.658 5.562 -7.829 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -6.477 4.770 -6.805 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -5.178 4.060 -8.595 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -6.525 4.042 -9.714 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -7.169 5.940 -10.785 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -6.171 7.397 -10.777 1.00 0.00 H new ATOM 277 N LYS A 20 -6.981 1.567 -8.813 1.00 0.00 N ATOM 278 CA LYS A 20 -6.205 0.341 -8.960 1.00 0.00 C ATOM 279 C LYS A 20 -4.774 0.651 -9.389 1.00 0.00 C ATOM 280 O LYS A 20 -4.521 0.986 -10.547 1.00 0.00 O ATOM 281 CB LYS A 20 -6.866 -0.585 -9.983 1.00 0.00 C ATOM 282 CG LYS A 20 -6.249 -1.972 -10.036 1.00 0.00 C ATOM 283 CD LYS A 20 -6.719 -2.746 -11.256 1.00 0.00 C ATOM 284 CE LYS A 20 -6.130 -4.148 -11.288 1.00 0.00 C ATOM 285 NZ LYS A 20 -6.356 -4.814 -12.601 1.00 0.00 N ATOM 0 H LYS A 20 -7.399 1.907 -9.679 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.175 -0.159 -7.992 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.926 -0.677 -9.746 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -6.799 -0.129 -10.971 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.162 -1.887 -10.054 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.511 -2.522 -9.132 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.807 -2.807 -11.252 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.433 -2.210 -12.161 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.060 -4.097 -11.086 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.576 -4.748 -10.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.940 -5.767 -12.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.377 -4.885 -12.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.908 -4.255 -13.355 1.00 0.00 H new ATOM 299 N CYS A 21 -3.842 0.536 -8.449 1.00 0.00 N ATOM 300 CA CYS A 21 -2.436 0.802 -8.730 1.00 0.00 C ATOM 301 C CYS A 21 -2.034 0.232 -10.087 1.00 0.00 C ATOM 302 O CYS A 21 -2.607 -0.753 -10.553 1.00 0.00 O ATOM 303 CB CYS A 21 -1.553 0.204 -7.632 1.00 0.00 C ATOM 304 SG CYS A 21 0.194 0.713 -7.724 1.00 0.00 S ATOM 0 H CYS A 21 -4.035 0.260 -7.486 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.295 1.883 -8.754 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.954 0.493 -6.660 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.607 -0.883 -7.689 1.00 0.00 H new ATOM 0 HG CYS A 21 0.859 0.159 -6.754 1.00 0.00 H new ATOM 309 N SER A 22 -1.046 0.860 -10.717 1.00 0.00 N ATOM 310 CA SER A 22 -0.570 0.418 -12.023 1.00 0.00 C ATOM 311 C SER A 22 0.734 -0.363 -11.890 1.00 0.00 C ATOM 312 O SER A 22 1.130 -1.093 -12.798 1.00 0.00 O ATOM 313 CB SER A 22 -0.366 1.619 -12.948 1.00 0.00 C ATOM 314 OG SER A 22 -1.585 2.001 -13.563 1.00 0.00 O ATOM 0 H SER A 22 -0.560 1.676 -10.345 1.00 0.00 H new ATOM 0 HA SER A 22 -1.325 -0.240 -12.454 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.036 2.457 -12.378 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.370 1.372 -13.713 1.00 0.00 H new ATOM 0 HG SER A 22 -1.429 2.772 -14.148 1.00 0.00 H new ATOM 320 N LYS A 23 1.398 -0.203 -10.750 1.00 0.00 N ATOM 321 CA LYS A 23 2.657 -0.892 -10.494 1.00 0.00 C ATOM 322 C LYS A 23 2.409 -2.300 -9.962 1.00 0.00 C ATOM 323 O LYS A 23 2.610 -3.287 -10.670 1.00 0.00 O ATOM 324 CB LYS A 23 3.503 -0.099 -9.495 1.00 0.00 C ATOM 325 CG LYS A 23 4.807 -0.784 -9.124 1.00 0.00 C ATOM 326 CD LYS A 23 5.509 -0.066 -7.983 1.00 0.00 C ATOM 327 CE LYS A 23 6.318 -1.031 -7.131 1.00 0.00 C ATOM 328 NZ LYS A 23 7.622 -1.372 -7.765 1.00 0.00 N ATOM 0 H LYS A 23 1.085 0.398 -9.988 1.00 0.00 H new ATOM 0 HA LYS A 23 3.198 -0.969 -11.437 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.724 0.881 -9.917 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.920 0.068 -8.590 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.608 -1.817 -8.838 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.463 -0.815 -9.994 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.167 0.704 -8.386 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.771 0.439 -7.361 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.496 -0.589 -6.151 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.743 -1.943 -6.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.143 -2.032 -7.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.453 -1.817 -8.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.182 -0.505 -7.896 1.00 0.00 H new ATOM 342 N CYS A 24 1.969 -2.385 -8.711 1.00 0.00 N ATOM 343 CA CYS A 24 1.692 -3.672 -8.084 1.00 0.00 C ATOM 344 C CYS A 24 0.321 -4.197 -8.502 1.00 0.00 C ATOM 345 O CYS A 24 0.177 -5.362 -8.870 1.00 0.00 O ATOM 346 CB CYS A 24 1.758 -3.545 -6.561 1.00 0.00 C ATOM 347 SG CYS A 24 0.316 -2.714 -5.820 1.00 0.00 S ATOM 0 H CYS A 24 1.797 -1.578 -8.111 1.00 0.00 H new ATOM 0 HA CYS A 24 2.450 -4.381 -8.417 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.852 -4.541 -6.128 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.659 -2.994 -6.292 1.00 0.00 H new ATOM 0 HG CYS A 24 0.711 -1.665 -5.162 1.00 0.00 H new ATOM 352 N GLY A 25 -0.683 -3.327 -8.444 1.00 0.00 N ATOM 353 CA GLY A 25 -2.028 -3.721 -8.819 1.00 0.00 C ATOM 354 C GLY A 25 -2.902 -4.021 -7.617 1.00 0.00 C ATOM 355 O GLY A 25 -3.525 -5.080 -7.543 1.00 0.00 O ATOM 0 H GLY A 25 -0.589 -2.357 -8.144 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.485 -2.925 -9.407 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.980 -4.603 -9.458 1.00 0.00 H new ATOM 359 N ILE A 26 -2.946 -3.087 -6.673 1.00 0.00 N ATOM 360 CA ILE A 26 -3.749 -3.257 -5.468 1.00 0.00 C ATOM 361 C ILE A 26 -4.781 -2.143 -5.334 1.00 0.00 C ATOM 362 O ILE A 26 -4.592 -1.042 -5.852 1.00 0.00 O ATOM 363 CB ILE A 26 -2.870 -3.281 -4.204 1.00 0.00 C ATOM 364 CG1 ILE A 26 -3.659 -3.840 -3.018 1.00 0.00 C ATOM 365 CG2 ILE A 26 -2.352 -1.885 -3.892 1.00 0.00 C ATOM 366 CD1 ILE A 26 -2.909 -3.769 -1.707 1.00 0.00 C ATOM 0 H ILE A 26 -2.435 -2.205 -6.719 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.261 -4.215 -5.563 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.015 -3.932 -4.387 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.595 -3.289 -2.922 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -3.920 -4.878 -3.222 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.732 -1.919 -2.996 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.758 -1.522 -4.730 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.194 -1.213 -3.726 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.528 -4.182 -0.911 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.986 -4.344 -1.784 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.671 -2.730 -1.480 1.00 0.00 H new ATOM 378 N ILE A 27 -5.873 -2.436 -4.635 1.00 0.00 N ATOM 379 CA ILE A 27 -6.934 -1.458 -4.430 1.00 0.00 C ATOM 380 C ILE A 27 -6.588 -0.502 -3.294 1.00 0.00 C ATOM 381 O ILE A 27 -6.329 -0.927 -2.167 1.00 0.00 O ATOM 382 CB ILE A 27 -8.278 -2.142 -4.119 1.00 0.00 C ATOM 383 CG1 ILE A 27 -8.675 -3.078 -5.263 1.00 0.00 C ATOM 384 CG2 ILE A 27 -9.360 -1.100 -3.880 1.00 0.00 C ATOM 385 CD1 ILE A 27 -8.880 -2.367 -6.582 1.00 0.00 C ATOM 0 H ILE A 27 -6.046 -3.343 -4.201 1.00 0.00 H new ATOM 0 HA ILE A 27 -7.029 -0.896 -5.359 1.00 0.00 H new ATOM 0 HB ILE A 27 -8.166 -2.735 -3.211 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -7.903 -3.837 -5.385 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -9.594 -3.599 -4.993 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -10.304 -1.599 -3.661 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -9.079 -0.470 -3.036 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -9.474 -0.483 -4.771 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -9.159 -3.092 -7.347 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -9.673 -1.627 -6.477 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -7.955 -1.869 -6.875 1.00 0.00 H new ATOM 397 N PHE A 28 -6.588 0.792 -3.596 1.00 0.00 N ATOM 398 CA PHE A 28 -6.275 1.810 -2.599 1.00 0.00 C ATOM 399 C PHE A 28 -7.186 3.024 -2.757 1.00 0.00 C ATOM 400 O PHE A 28 -8.021 3.073 -3.661 1.00 0.00 O ATOM 401 CB PHE A 28 -4.811 2.238 -2.718 1.00 0.00 C ATOM 402 CG PHE A 28 -4.512 3.007 -3.973 1.00 0.00 C ATOM 403 CD1 PHE A 28 -4.324 2.348 -5.177 1.00 0.00 C ATOM 404 CD2 PHE A 28 -4.417 4.389 -3.948 1.00 0.00 C ATOM 405 CE1 PHE A 28 -4.049 3.053 -6.334 1.00 0.00 C ATOM 406 CE2 PHE A 28 -4.142 5.100 -5.101 1.00 0.00 C ATOM 407 CZ PHE A 28 -3.956 4.431 -6.295 1.00 0.00 C ATOM 0 H PHE A 28 -6.801 1.161 -4.523 1.00 0.00 H new ATOM 0 HA PHE A 28 -6.441 1.379 -1.612 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -4.548 2.850 -1.855 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -4.178 1.352 -2.685 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -4.393 1.271 -5.212 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -4.559 4.917 -3.017 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -3.907 2.527 -7.267 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -4.073 6.177 -5.068 1.00 0.00 H new ATOM 0 HZ PHE A 28 -3.738 4.984 -7.197 1.00 0.00 H new ATOM 417 N ILE A 29 -7.019 4.001 -1.872 1.00 0.00 N ATOM 418 CA ILE A 29 -7.825 5.214 -1.913 1.00 0.00 C ATOM 419 C ILE A 29 -7.014 6.396 -2.434 1.00 0.00 C ATOM 420 O ILE A 29 -5.862 6.591 -2.044 1.00 0.00 O ATOM 421 CB ILE A 29 -8.387 5.565 -0.523 1.00 0.00 C ATOM 422 CG1 ILE A 29 -9.136 4.368 0.066 1.00 0.00 C ATOM 423 CG2 ILE A 29 -9.301 6.778 -0.611 1.00 0.00 C ATOM 424 CD1 ILE A 29 -10.290 3.896 -0.791 1.00 0.00 C ATOM 0 H ILE A 29 -6.333 3.976 -1.118 1.00 0.00 H new ATOM 0 HA ILE A 29 -8.655 5.018 -2.592 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.555 5.809 0.137 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -8.436 3.544 0.204 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -9.513 4.635 1.053 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -9.690 7.013 0.380 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -8.739 7.631 -0.992 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -10.130 6.561 -1.284 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -10.775 3.045 -0.312 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -11.011 4.705 -0.909 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -9.917 3.597 -1.771 1.00 0.00 H new ATOM 623 N PRO A 40 -1.193 6.587 -11.009 1.00 0.00 N ATOM 624 CA PRO A 40 -2.056 5.799 -10.125 1.00 0.00 C ATOM 625 C PRO A 40 -1.275 4.758 -9.329 1.00 0.00 C ATOM 626 O PRO A 40 -1.144 3.610 -9.753 1.00 0.00 O ATOM 627 CB PRO A 40 -3.026 5.115 -11.092 1.00 0.00 C ATOM 628 CG PRO A 40 -2.287 5.049 -12.384 1.00 0.00 C ATOM 629 CD PRO A 40 -1.422 6.277 -12.430 1.00 0.00 C ATOM 0 HA PRO A 40 -2.547 6.420 -9.376 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.300 4.120 -10.741 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.951 5.683 -11.193 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -1.683 4.144 -12.442 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -2.977 5.026 -13.227 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.486 6.090 -12.956 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -1.918 7.099 -12.946 1.00 0.00 H new ATOM 637 N MET A 41 -0.759 5.167 -8.175 1.00 0.00 N ATOM 638 CA MET A 41 0.008 4.268 -7.320 1.00 0.00 C ATOM 639 C MET A 41 -0.637 4.146 -5.943 1.00 0.00 C ATOM 640 O MET A 41 -1.254 5.090 -5.449 1.00 0.00 O ATOM 641 CB MET A 41 1.447 4.768 -7.179 1.00 0.00 C ATOM 642 CG MET A 41 2.361 4.314 -8.306 1.00 0.00 C ATOM 643 SD MET A 41 3.032 2.663 -8.034 1.00 0.00 S ATOM 644 CE MET A 41 4.786 2.975 -8.220 1.00 0.00 C ATOM 0 H MET A 41 -0.858 6.114 -7.810 1.00 0.00 H new ATOM 0 HA MET A 41 0.017 3.283 -7.786 1.00 0.00 H new ATOM 0 HB2 MET A 41 1.443 5.857 -7.142 1.00 0.00 H new ATOM 0 HB3 MET A 41 1.853 4.419 -6.230 1.00 0.00 H new ATOM 0 HG2 MET A 41 1.807 4.327 -9.245 1.00 0.00 H new ATOM 0 HG3 MET A 41 3.182 5.023 -8.410 1.00 0.00 H new ATOM 0 HE1 MET A 41 5.152 2.471 -9.114 1.00 0.00 H new ATOM 0 HE2 MET A 41 4.957 4.048 -8.312 1.00 0.00 H new ATOM 0 HE3 MET A 41 5.317 2.597 -7.347 1.00 0.00 H new ATOM 654 N CYS A 42 -0.492 2.976 -5.329 1.00 0.00 N ATOM 655 CA CYS A 42 -1.061 2.730 -4.009 1.00 0.00 C ATOM 656 C CYS A 42 -0.242 3.426 -2.925 1.00 0.00 C ATOM 657 O CYS A 42 0.818 3.986 -3.199 1.00 0.00 O ATOM 658 CB CYS A 42 -1.123 1.227 -3.731 1.00 0.00 C ATOM 659 SG CYS A 42 0.500 0.399 -3.749 1.00 0.00 S ATOM 0 H CYS A 42 0.014 2.184 -5.724 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.072 3.138 -3.994 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.590 1.067 -2.759 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.767 0.757 -4.475 1.00 0.00 H new ATOM 0 HG CYS A 42 1.173 0.786 -4.792 1.00 0.00 H new ATOM 664 N GLU A 43 -0.744 3.385 -1.695 1.00 0.00 N ATOM 665 CA GLU A 43 -0.060 4.012 -0.570 1.00 0.00 C ATOM 666 C GLU A 43 1.194 3.228 -0.191 1.00 0.00 C ATOM 667 O GLU A 43 2.009 3.688 0.610 1.00 0.00 O ATOM 668 CB GLU A 43 -0.997 4.111 0.635 1.00 0.00 C ATOM 669 CG GLU A 43 -2.275 4.882 0.350 1.00 0.00 C ATOM 670 CD GLU A 43 -3.129 5.073 1.588 1.00 0.00 C ATOM 671 OE1 GLU A 43 -3.719 4.080 2.063 1.00 0.00 O ATOM 672 OE2 GLU A 43 -3.208 6.217 2.083 1.00 0.00 O ATOM 0 H GLU A 43 -1.621 2.925 -1.452 1.00 0.00 H new ATOM 0 HA GLU A 43 0.237 5.016 -0.872 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -1.256 3.106 0.967 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.468 4.592 1.458 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -2.022 5.857 -0.066 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.853 4.353 -0.408 1.00 0.00 H new ATOM 679 N LYS A 44 1.340 2.042 -0.770 1.00 0.00 N ATOM 680 CA LYS A 44 2.493 1.193 -0.495 1.00 0.00 C ATOM 681 C LYS A 44 3.610 1.448 -1.502 1.00 0.00 C ATOM 682 O LYS A 44 4.791 1.300 -1.186 1.00 0.00 O ATOM 683 CB LYS A 44 2.087 -0.282 -0.531 1.00 0.00 C ATOM 684 CG LYS A 44 3.259 -1.239 -0.405 1.00 0.00 C ATOM 685 CD LYS A 44 2.806 -2.622 0.033 1.00 0.00 C ATOM 686 CE LYS A 44 3.955 -3.619 0.010 1.00 0.00 C ATOM 687 NZ LYS A 44 4.469 -3.840 -1.370 1.00 0.00 N ATOM 0 H LYS A 44 0.674 1.646 -1.433 1.00 0.00 H new ATOM 0 HA LYS A 44 2.863 1.438 0.501 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.382 -0.476 0.277 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.563 -0.483 -1.466 1.00 0.00 H new ATOM 0 HG2 LYS A 44 3.776 -1.311 -1.362 1.00 0.00 H new ATOM 0 HG3 LYS A 44 3.976 -0.845 0.315 1.00 0.00 H new ATOM 0 HD2 LYS A 44 2.390 -2.568 1.039 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.008 -2.970 -0.624 1.00 0.00 H new ATOM 0 HE2 LYS A 44 4.763 -3.256 0.645 1.00 0.00 H new ATOM 0 HE3 LYS A 44 3.621 -4.568 0.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 5.049 -4.703 -1.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 3.669 -3.945 -2.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 5.049 -3.026 -1.659 1.00 0.00 H new ATOM 701 N CYS A 45 3.230 1.835 -2.715 1.00 0.00 N ATOM 702 CA CYS A 45 4.198 2.113 -3.768 1.00 0.00 C ATOM 703 C CYS A 45 4.574 3.592 -3.786 1.00 0.00 C ATOM 704 O CYS A 45 5.752 3.944 -3.728 1.00 0.00 O ATOM 705 CB CYS A 45 3.634 1.703 -5.130 1.00 0.00 C ATOM 706 SG CYS A 45 3.277 -0.077 -5.281 1.00 0.00 S ATOM 0 H CYS A 45 2.257 1.963 -2.993 1.00 0.00 H new ATOM 0 HA CYS A 45 5.096 1.530 -3.563 1.00 0.00 H new ATOM 0 HB2 CYS A 45 2.718 2.264 -5.316 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.344 1.987 -5.906 1.00 0.00 H new ATOM 0 HG CYS A 45 2.309 -0.395 -4.474 1.00 0.00 H new ATOM 711 N ARG A 46 3.565 4.452 -3.866 1.00 0.00 N ATOM 712 CA ARG A 46 3.789 5.893 -3.892 1.00 0.00 C ATOM 713 C ARG A 46 4.988 6.272 -3.029 1.00 0.00 C ATOM 714 O ARG A 46 5.772 7.152 -3.388 1.00 0.00 O ATOM 715 CB ARG A 46 2.542 6.633 -3.404 1.00 0.00 C ATOM 716 CG ARG A 46 2.192 6.347 -1.953 1.00 0.00 C ATOM 717 CD ARG A 46 1.011 7.185 -1.489 1.00 0.00 C ATOM 718 NE ARG A 46 0.906 7.224 -0.033 1.00 0.00 N ATOM 719 CZ ARG A 46 1.606 8.054 0.733 1.00 0.00 C ATOM 720 NH1 ARG A 46 2.457 8.910 0.183 1.00 0.00 N ATOM 721 NH2 ARG A 46 1.455 8.029 2.051 1.00 0.00 N ATOM 0 H ARG A 46 2.584 4.177 -3.914 1.00 0.00 H new ATOM 0 HA ARG A 46 3.997 6.185 -4.921 1.00 0.00 H new ATOM 0 HB2 ARG A 46 2.695 7.705 -3.527 1.00 0.00 H new ATOM 0 HB3 ARG A 46 1.696 6.357 -4.034 1.00 0.00 H new ATOM 0 HG2 ARG A 46 1.957 5.289 -1.836 1.00 0.00 H new ATOM 0 HG3 ARG A 46 3.056 6.553 -1.322 1.00 0.00 H new ATOM 0 HD2 ARG A 46 1.114 8.200 -1.872 1.00 0.00 H new ATOM 0 HD3 ARG A 46 0.091 6.778 -1.908 1.00 0.00 H new ATOM 0 HE ARG A 46 0.260 6.579 0.421 1.00 0.00 H new ATOM 0 HH11 ARG A 46 2.575 8.932 -0.830 1.00 0.00 H new ATOM 0 HH12 ARG A 46 2.993 9.546 0.773 1.00 0.00 H new ATOM 0 HH21 ARG A 46 0.801 7.372 2.477 1.00 0.00 H new ATOM 0 HH22 ARG A 46 1.993 8.667 2.638 1.00 0.00 H new