USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 221 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 Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 TYR OH : rot 106:sc= 0.861 USER MOD Single : A 81 HIS : no HD1:sc= -1.09 X(o=-1.1,f=-1.6) USER MOD Single : A 86 CYS SG : rot -38:sc= 1.66 USER MOD Single : A 88 SER OG : rot -170:sc= -0.84 USER MOD Single : A 91 SER OG : rot 180:sc= 0 USER MOD Single : A 95 GLN : amide:sc= -0.0109 X(o=-0.011,f=0) USER MOD Single : A 96 HIS : no HE2:sc= -5.55 K(o=-5.5,f=-6.5!) USER MOD Single : A 98 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 GLN : amide:sc= -0.212 X(o=-0.21,f=-0.037) USER MOD Single : A 102 TYR OH : rot -106:sc= 0.493 USER MOD Single : A 106 ASN : amide:sc= -0.884 K(o=-0.88,f=0.049) USER MOD ----------------------------------------------------------------- ATOM 195 N LYS A 77 -1.773 1.360 -13.404 1.00 0.00 N ATOM 196 CA LYS A 77 -0.316 1.377 -13.382 1.00 0.00 C ATOM 197 C LYS A 77 0.201 1.983 -12.081 1.00 0.00 C ATOM 198 O LYS A 77 -0.454 2.834 -11.478 1.00 0.00 O ATOM 199 CB LYS A 77 0.225 2.169 -14.576 1.00 0.00 C ATOM 200 CG LYS A 77 -0.468 1.839 -15.888 1.00 0.00 C ATOM 201 CD LYS A 77 0.294 2.405 -17.077 1.00 0.00 C ATOM 202 CE LYS A 77 -0.303 1.939 -18.395 1.00 0.00 C ATOM 203 NZ LYS A 77 0.748 1.580 -19.387 1.00 0.00 N ATOM 0 HA LYS A 77 0.035 0.347 -13.448 1.00 0.00 H new ATOM 0 HB2 LYS A 77 0.115 3.235 -14.375 1.00 0.00 H new ATOM 0 HB3 LYS A 77 1.292 1.972 -14.679 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -0.557 0.758 -15.992 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -1.481 2.242 -15.878 1.00 0.00 H new ATOM 0 HD2 LYS A 77 0.279 3.494 -17.035 1.00 0.00 H new ATOM 0 HD3 LYS A 77 1.338 2.098 -17.021 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -0.944 1.076 -18.218 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -0.935 2.726 -18.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 0.299 1.268 -20.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 1.345 2.410 -19.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 1.336 0.811 -19.007 1.00 0.00 H new ATOM 217 N PHE A 78 1.380 1.542 -11.654 1.00 0.00 N ATOM 218 CA PHE A 78 1.984 2.043 -10.423 1.00 0.00 C ATOM 219 C PHE A 78 3.319 2.722 -10.713 1.00 0.00 C ATOM 220 O PHE A 78 3.847 2.628 -11.821 1.00 0.00 O ATOM 221 CB PHE A 78 2.182 0.900 -9.423 1.00 0.00 C ATOM 222 CG PHE A 78 3.280 -0.055 -9.803 1.00 0.00 C ATOM 223 CD1 PHE A 78 4.589 0.188 -9.420 1.00 0.00 C ATOM 224 CD2 PHE A 78 3.002 -1.192 -10.544 1.00 0.00 C ATOM 225 CE1 PHE A 78 5.601 -0.686 -9.769 1.00 0.00 C ATOM 226 CE2 PHE A 78 4.010 -2.070 -10.896 1.00 0.00 C ATOM 227 CZ PHE A 78 5.311 -1.816 -10.507 1.00 0.00 C ATOM 0 H PHE A 78 1.936 0.839 -12.141 1.00 0.00 H new ATOM 0 HA PHE A 78 1.309 2.780 -9.988 1.00 0.00 H new ATOM 0 HB2 PHE A 78 2.403 1.322 -8.442 1.00 0.00 H new ATOM 0 HB3 PHE A 78 1.248 0.346 -9.329 1.00 0.00 H new ATOM 0 HD1 PHE A 78 4.821 1.070 -8.842 1.00 0.00 H new ATOM 0 HD2 PHE A 78 1.986 -1.395 -10.850 1.00 0.00 H new ATOM 0 HE1 PHE A 78 6.618 -0.485 -9.465 1.00 0.00 H new ATOM 0 HE2 PHE A 78 3.781 -2.953 -11.474 1.00 0.00 H new ATOM 0 HZ PHE A 78 6.100 -2.501 -10.780 1.00 0.00 H new ATOM 237 N TYR A 79 3.863 3.404 -9.709 1.00 0.00 N ATOM 238 CA TYR A 79 5.138 4.094 -9.859 1.00 0.00 C ATOM 239 C TYR A 79 6.186 3.509 -8.918 1.00 0.00 C ATOM 240 O TYR A 79 5.936 3.336 -7.725 1.00 0.00 O ATOM 241 CB TYR A 79 4.971 5.590 -9.585 1.00 0.00 C ATOM 242 CG TYR A 79 6.128 6.427 -10.082 1.00 0.00 C ATOM 243 CD1 TYR A 79 7.393 6.298 -9.524 1.00 0.00 C ATOM 244 CD2 TYR A 79 5.954 7.347 -11.109 1.00 0.00 C ATOM 245 CE1 TYR A 79 8.453 7.061 -9.974 1.00 0.00 C ATOM 246 CE2 TYR A 79 7.010 8.114 -11.565 1.00 0.00 C ATOM 247 CZ TYR A 79 8.257 7.967 -10.995 1.00 0.00 C ATOM 248 OH TYR A 79 9.310 8.729 -11.446 1.00 0.00 O ATOM 0 H TYR A 79 3.441 3.493 -8.785 1.00 0.00 H new ATOM 0 HA TYR A 79 5.477 3.956 -10.886 1.00 0.00 H new ATOM 0 HB2 TYR A 79 4.052 5.937 -10.057 1.00 0.00 H new ATOM 0 HB3 TYR A 79 4.856 5.744 -8.512 1.00 0.00 H new ATOM 0 HD1 TYR A 79 7.551 5.589 -8.725 1.00 0.00 H new ATOM 0 HD2 TYR A 79 4.979 7.465 -11.558 1.00 0.00 H new ATOM 0 HE1 TYR A 79 9.430 6.949 -9.528 1.00 0.00 H new ATOM 0 HE2 TYR A 79 6.859 8.825 -12.364 1.00 0.00 H new ATOM 0 HH TYR A 79 9.609 8.392 -12.316 1.00 0.00 H new ATOM 258 N ASP A 80 7.358 3.205 -9.464 1.00 0.00 N ATOM 259 CA ASP A 80 8.447 2.639 -8.674 1.00 0.00 C ATOM 260 C ASP A 80 9.520 3.691 -8.405 1.00 0.00 C ATOM 261 O ASP A 80 10.093 4.260 -9.334 1.00 0.00 O ATOM 262 CB ASP A 80 9.051 1.433 -9.396 1.00 0.00 C ATOM 263 CG ASP A 80 9.893 0.569 -8.479 1.00 0.00 C ATOM 264 OD1 ASP A 80 9.757 0.705 -7.244 1.00 0.00 O ATOM 265 OD2 ASP A 80 10.688 -0.245 -8.994 1.00 0.00 O ATOM 0 H ASP A 80 7.579 3.341 -10.450 1.00 0.00 H new ATOM 0 HA ASP A 80 8.045 2.309 -7.716 1.00 0.00 H new ATOM 0 HB2 ASP A 80 8.249 0.830 -9.823 1.00 0.00 H new ATOM 0 HB3 ASP A 80 9.665 1.781 -10.227 1.00 0.00 H new ATOM 270 N HIS A 81 9.779 3.953 -7.126 1.00 0.00 N ATOM 271 CA HIS A 81 10.773 4.947 -6.732 1.00 0.00 C ATOM 272 C HIS A 81 12.191 4.489 -7.064 1.00 0.00 C ATOM 273 O HIS A 81 12.969 5.236 -7.657 1.00 0.00 O ATOM 274 CB HIS A 81 10.659 5.249 -5.235 1.00 0.00 C ATOM 275 CG HIS A 81 10.995 4.084 -4.357 1.00 0.00 C ATOM 276 ND1 HIS A 81 10.120 3.046 -4.112 1.00 0.00 N ATOM 277 CD2 HIS A 81 12.121 3.796 -3.662 1.00 0.00 C ATOM 278 CE1 HIS A 81 10.692 2.171 -3.304 1.00 0.00 C ATOM 279 NE2 HIS A 81 11.906 2.603 -3.017 1.00 0.00 N ATOM 0 H HIS A 81 9.314 3.490 -6.345 1.00 0.00 H new ATOM 0 HA HIS A 81 10.572 5.855 -7.300 1.00 0.00 H new ATOM 0 HB2 HIS A 81 11.321 6.080 -4.990 1.00 0.00 H new ATOM 0 HB3 HIS A 81 9.643 5.576 -5.016 1.00 0.00 H new ATOM 0 HD2 HIS A 81 13.020 4.393 -3.622 1.00 0.00 H new ATOM 0 HE1 HIS A 81 10.243 1.258 -2.940 1.00 0.00 H new ATOM 0 HE2 HIS A 81 12.576 2.127 -2.413 1.00 0.00 H new ATOM 288 N LEU A 82 12.527 3.261 -6.677 1.00 0.00 N ATOM 289 CA LEU A 82 13.858 2.717 -6.936 1.00 0.00 C ATOM 290 C LEU A 82 14.204 2.786 -8.422 1.00 0.00 C ATOM 291 O LEU A 82 15.378 2.789 -8.794 1.00 0.00 O ATOM 292 CB LEU A 82 13.951 1.271 -6.443 1.00 0.00 C ATOM 293 CG LEU A 82 12.841 0.342 -6.941 1.00 0.00 C ATOM 294 CD1 LEU A 82 13.395 -0.673 -7.928 1.00 0.00 C ATOM 295 CD2 LEU A 82 12.168 -0.362 -5.772 1.00 0.00 C ATOM 0 H LEU A 82 11.899 2.626 -6.185 1.00 0.00 H new ATOM 0 HA LEU A 82 14.578 3.326 -6.389 1.00 0.00 H new ATOM 0 HB2 LEU A 82 14.913 0.860 -6.750 1.00 0.00 H new ATOM 0 HB3 LEU A 82 13.939 1.274 -5.353 1.00 0.00 H new ATOM 0 HG LEU A 82 12.093 0.947 -7.454 1.00 0.00 H new ATOM 0 HD11 LEU A 82 12.591 -1.324 -8.270 1.00 0.00 H new ATOM 0 HD12 LEU A 82 13.828 -0.152 -8.782 1.00 0.00 H new ATOM 0 HD13 LEU A 82 14.164 -1.272 -7.441 1.00 0.00 H new ATOM 0 HD21 LEU A 82 11.382 -1.018 -6.146 1.00 0.00 H new ATOM 0 HD22 LEU A 82 12.906 -0.953 -5.229 1.00 0.00 H new ATOM 0 HD23 LEU A 82 11.733 0.380 -5.102 1.00 0.00 H new ATOM 307 N LEU A 83 13.179 2.846 -9.266 1.00 0.00 N ATOM 308 CA LEU A 83 13.381 2.919 -10.709 1.00 0.00 C ATOM 309 C LEU A 83 13.179 4.343 -11.217 1.00 0.00 C ATOM 310 O LEU A 83 13.717 4.724 -12.256 1.00 0.00 O ATOM 311 CB LEU A 83 12.421 1.971 -11.428 1.00 0.00 C ATOM 312 CG LEU A 83 12.734 0.479 -11.269 1.00 0.00 C ATOM 313 CD1 LEU A 83 11.858 -0.353 -12.194 1.00 0.00 C ATOM 314 CD2 LEU A 83 14.208 0.210 -11.544 1.00 0.00 C ATOM 0 H LEU A 83 12.201 2.846 -8.976 1.00 0.00 H new ATOM 0 HA LEU A 83 14.407 2.618 -10.921 1.00 0.00 H new ATOM 0 HB2 LEU A 83 11.411 2.155 -11.061 1.00 0.00 H new ATOM 0 HB3 LEU A 83 12.423 2.215 -12.490 1.00 0.00 H new ATOM 0 HG LEU A 83 12.518 0.191 -10.240 1.00 0.00 H new ATOM 0 HD11 LEU A 83 12.095 -1.409 -12.067 1.00 0.00 H new ATOM 0 HD12 LEU A 83 10.809 -0.184 -11.951 1.00 0.00 H new ATOM 0 HD13 LEU A 83 12.042 -0.062 -13.228 1.00 0.00 H new ATOM 0 HD21 LEU A 83 14.412 -0.854 -11.426 1.00 0.00 H new ATOM 0 HD22 LEU A 83 14.450 0.515 -12.562 1.00 0.00 H new ATOM 0 HD23 LEU A 83 14.819 0.776 -10.841 1.00 0.00 H new ATOM 326 N ARG A 84 12.394 5.125 -10.480 1.00 0.00 N ATOM 327 CA ARG A 84 12.113 6.507 -10.856 1.00 0.00 C ATOM 328 C ARG A 84 11.234 6.567 -12.103 1.00 0.00 C ATOM 329 O ARG A 84 11.120 7.613 -12.743 1.00 0.00 O ATOM 330 CB ARG A 84 13.418 7.275 -11.093 1.00 0.00 C ATOM 331 CG ARG A 84 13.637 8.416 -10.112 1.00 0.00 C ATOM 332 CD ARG A 84 14.845 9.254 -10.493 1.00 0.00 C ATOM 333 NE ARG A 84 16.090 8.494 -10.409 1.00 0.00 N ATOM 334 CZ ARG A 84 17.296 9.052 -10.348 1.00 0.00 C ATOM 335 NH1 ARG A 84 17.426 10.372 -10.358 1.00 0.00 N ATOM 336 NH2 ARG A 84 18.376 8.286 -10.276 1.00 0.00 N ATOM 0 H ARG A 84 11.941 4.824 -9.617 1.00 0.00 H new ATOM 0 HA ARG A 84 11.573 6.976 -10.033 1.00 0.00 H new ATOM 0 HB2 ARG A 84 14.256 6.581 -11.024 1.00 0.00 H new ATOM 0 HB3 ARG A 84 13.417 7.674 -12.107 1.00 0.00 H new ATOM 0 HG2 ARG A 84 12.749 9.048 -10.083 1.00 0.00 H new ATOM 0 HG3 ARG A 84 13.774 8.013 -9.109 1.00 0.00 H new ATOM 0 HD2 ARG A 84 14.719 9.631 -11.508 1.00 0.00 H new ATOM 0 HD3 ARG A 84 14.905 10.122 -9.836 1.00 0.00 H new ATOM 0 HE ARG A 84 16.031 7.476 -10.396 1.00 0.00 H new ATOM 0 HH11 ARG A 84 16.598 10.966 -10.413 1.00 0.00 H new ATOM 0 HH12 ARG A 84 18.354 10.793 -10.311 1.00 0.00 H new ATOM 0 HH21 ARG A 84 18.281 7.270 -10.267 1.00 0.00 H new ATOM 0 HH22 ARG A 84 19.301 8.712 -10.229 1.00 0.00 H new ATOM 350 N ASP A 85 10.610 5.441 -12.444 1.00 0.00 N ATOM 351 CA ASP A 85 9.740 5.371 -13.611 1.00 0.00 C ATOM 352 C ASP A 85 8.356 4.866 -13.222 1.00 0.00 C ATOM 353 O ASP A 85 8.119 4.502 -12.070 1.00 0.00 O ATOM 354 CB ASP A 85 10.349 4.453 -14.673 1.00 0.00 C ATOM 355 CG ASP A 85 11.114 5.221 -15.734 1.00 0.00 C ATOM 356 OD1 ASP A 85 10.533 6.157 -16.324 1.00 0.00 O ATOM 357 OD2 ASP A 85 12.294 4.889 -15.974 1.00 0.00 O ATOM 0 H ASP A 85 10.692 4.566 -11.927 1.00 0.00 H new ATOM 0 HA ASP A 85 9.641 6.375 -14.023 1.00 0.00 H new ATOM 0 HB2 ASP A 85 11.018 3.740 -14.192 1.00 0.00 H new ATOM 0 HB3 ASP A 85 9.556 3.876 -15.148 1.00 0.00 H new ATOM 362 N CYS A 86 7.447 4.842 -14.189 1.00 0.00 N ATOM 363 CA CYS A 86 6.088 4.374 -13.946 1.00 0.00 C ATOM 364 C CYS A 86 5.899 2.971 -14.510 1.00 0.00 C ATOM 365 O CYS A 86 5.676 2.796 -15.708 1.00 0.00 O ATOM 366 CB CYS A 86 5.072 5.333 -14.568 1.00 0.00 C ATOM 367 SG CYS A 86 5.441 7.095 -14.287 1.00 0.00 S ATOM 0 H CYS A 86 7.626 5.141 -15.148 1.00 0.00 H new ATOM 0 HA CYS A 86 5.924 4.343 -12.869 1.00 0.00 H new ATOM 0 HB2 CYS A 86 5.026 5.150 -15.641 1.00 0.00 H new ATOM 0 HB3 CYS A 86 4.084 5.111 -14.164 1.00 0.00 H new ATOM 0 HG CYS A 86 5.923 7.252 -13.090 1.00 0.00 H new ATOM 372 N ILE A 87 6.002 1.975 -13.639 1.00 0.00 N ATOM 373 CA ILE A 87 5.854 0.582 -14.043 1.00 0.00 C ATOM 374 C ILE A 87 4.396 0.134 -13.967 1.00 0.00 C ATOM 375 O ILE A 87 3.759 0.230 -12.918 1.00 0.00 O ATOM 376 CB ILE A 87 6.724 -0.343 -13.167 1.00 0.00 C ATOM 377 CG1 ILE A 87 8.191 0.079 -13.246 1.00 0.00 C ATOM 378 CG2 ILE A 87 6.568 -1.795 -13.597 1.00 0.00 C ATOM 379 CD1 ILE A 87 8.505 1.337 -12.467 1.00 0.00 C ATOM 0 H ILE A 87 6.188 2.107 -12.645 1.00 0.00 H new ATOM 0 HA ILE A 87 6.189 0.510 -15.078 1.00 0.00 H new ATOM 0 HB ILE A 87 6.388 -0.254 -12.134 1.00 0.00 H new ATOM 0 HG12 ILE A 87 8.814 -0.734 -12.873 1.00 0.00 H new ATOM 0 HG13 ILE A 87 8.460 0.233 -14.291 1.00 0.00 H new ATOM 0 HG21 ILE A 87 7.190 -2.430 -12.966 1.00 0.00 H new ATOM 0 HG22 ILE A 87 5.525 -2.094 -13.496 1.00 0.00 H new ATOM 0 HG23 ILE A 87 6.877 -1.902 -14.637 1.00 0.00 H new ATOM 0 HD11 ILE A 87 9.564 1.574 -12.570 1.00 0.00 H new ATOM 0 HD12 ILE A 87 7.909 2.163 -12.854 1.00 0.00 H new ATOM 0 HD13 ILE A 87 8.269 1.182 -11.414 1.00 0.00 H new ATOM 391 N SER A 88 3.879 -0.358 -15.088 1.00 0.00 N ATOM 392 CA SER A 88 2.501 -0.828 -15.160 1.00 0.00 C ATOM 393 C SER A 88 2.366 -2.211 -14.530 1.00 0.00 C ATOM 394 O SER A 88 3.364 -2.867 -14.237 1.00 0.00 O ATOM 395 CB SER A 88 2.028 -0.869 -16.614 1.00 0.00 C ATOM 396 OG SER A 88 3.069 -1.296 -17.475 1.00 0.00 O ATOM 0 H SER A 88 4.397 -0.442 -15.963 1.00 0.00 H new ATOM 0 HA SER A 88 1.876 -0.131 -14.602 1.00 0.00 H new ATOM 0 HB2 SER A 88 1.177 -1.544 -16.704 1.00 0.00 H new ATOM 0 HB3 SER A 88 1.684 0.120 -16.916 1.00 0.00 H new ATOM 0 HG SER A 88 2.797 -1.165 -18.407 1.00 0.00 H new ATOM 402 N CYS A 89 1.127 -2.646 -14.326 1.00 0.00 N ATOM 403 CA CYS A 89 0.864 -3.951 -13.731 1.00 0.00 C ATOM 404 C CYS A 89 0.673 -5.013 -14.810 1.00 0.00 C ATOM 405 O CYS A 89 1.193 -6.124 -14.700 1.00 0.00 O ATOM 406 CB CYS A 89 -0.379 -3.891 -12.839 1.00 0.00 C ATOM 407 SG CYS A 89 -0.074 -3.245 -11.162 1.00 0.00 S ATOM 0 H CYS A 89 0.290 -2.114 -14.564 1.00 0.00 H new ATOM 0 HA CYS A 89 1.727 -4.223 -13.123 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -1.129 -3.267 -13.324 1.00 0.00 H new ATOM 0 HB3 CYS A 89 -0.801 -4.893 -12.758 1.00 0.00 H new ATOM 412 N ALA A 90 -0.078 -4.665 -15.850 1.00 0.00 N ATOM 413 CA ALA A 90 -0.340 -5.588 -16.948 1.00 0.00 C ATOM 414 C ALA A 90 0.940 -5.931 -17.703 1.00 0.00 C ATOM 415 O ALA A 90 1.069 -7.020 -18.265 1.00 0.00 O ATOM 416 CB ALA A 90 -1.367 -4.993 -17.900 1.00 0.00 C ATOM 0 H ALA A 90 -0.516 -3.750 -15.955 1.00 0.00 H new ATOM 0 HA ALA A 90 -0.737 -6.510 -16.524 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -1.554 -5.691 -18.716 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -2.296 -4.806 -17.362 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -0.987 -4.055 -18.305 1.00 0.00 H new ATOM 422 N SER A 91 1.882 -4.996 -17.716 1.00 0.00 N ATOM 423 CA SER A 91 3.150 -5.196 -18.408 1.00 0.00 C ATOM 424 C SER A 91 4.043 -6.187 -17.665 1.00 0.00 C ATOM 425 O SER A 91 5.007 -6.706 -18.228 1.00 0.00 O ATOM 426 CB SER A 91 3.878 -3.862 -18.570 1.00 0.00 C ATOM 427 OG SER A 91 5.139 -4.041 -19.192 1.00 0.00 O ATOM 0 H SER A 91 1.792 -4.091 -17.255 1.00 0.00 H new ATOM 0 HA SER A 91 2.930 -5.611 -19.391 1.00 0.00 H new ATOM 0 HB2 SER A 91 3.269 -3.182 -19.165 1.00 0.00 H new ATOM 0 HB3 SER A 91 4.013 -3.397 -17.593 1.00 0.00 H new ATOM 0 HG SER A 91 5.584 -3.173 -19.285 1.00 0.00 H new ATOM 433 N ILE A 92 3.727 -6.445 -16.397 1.00 0.00 N ATOM 434 CA ILE A 92 4.516 -7.371 -15.592 1.00 0.00 C ATOM 435 C ILE A 92 3.685 -8.564 -15.129 1.00 0.00 C ATOM 436 O ILE A 92 3.995 -9.186 -14.113 1.00 0.00 O ATOM 437 CB ILE A 92 5.115 -6.674 -14.356 1.00 0.00 C ATOM 438 CG1 ILE A 92 4.057 -5.818 -13.661 1.00 0.00 C ATOM 439 CG2 ILE A 92 6.314 -5.825 -14.755 1.00 0.00 C ATOM 440 CD1 ILE A 92 4.551 -5.160 -12.392 1.00 0.00 C ATOM 0 H ILE A 92 2.935 -6.028 -15.909 1.00 0.00 H new ATOM 0 HA ILE A 92 5.323 -7.725 -16.234 1.00 0.00 H new ATOM 0 HB ILE A 92 5.452 -7.438 -13.656 1.00 0.00 H new ATOM 0 HG12 ILE A 92 3.714 -5.047 -14.351 1.00 0.00 H new ATOM 0 HG13 ILE A 92 3.194 -6.441 -13.426 1.00 0.00 H new ATOM 0 HG21 ILE A 92 6.726 -5.339 -13.871 1.00 0.00 H new ATOM 0 HG22 ILE A 92 7.075 -6.460 -15.208 1.00 0.00 H new ATOM 0 HG23 ILE A 92 6.000 -5.067 -15.473 1.00 0.00 H new ATOM 0 HD11 ILE A 92 3.748 -4.569 -11.952 1.00 0.00 H new ATOM 0 HD12 ILE A 92 4.867 -5.926 -11.684 1.00 0.00 H new ATOM 0 HD13 ILE A 92 5.395 -4.510 -12.624 1.00 0.00 H new ATOM 452 N CYS A 93 2.632 -8.887 -15.877 1.00 0.00 N ATOM 453 CA CYS A 93 1.775 -10.015 -15.529 1.00 0.00 C ATOM 454 C CYS A 93 2.580 -11.308 -15.444 1.00 0.00 C ATOM 455 O CYS A 93 3.156 -11.762 -16.433 1.00 0.00 O ATOM 456 CB CYS A 93 0.636 -10.163 -16.542 1.00 0.00 C ATOM 457 SG CYS A 93 -0.878 -9.264 -16.079 1.00 0.00 S ATOM 0 H CYS A 93 2.354 -8.387 -16.722 1.00 0.00 H new ATOM 0 HA CYS A 93 1.343 -9.816 -14.548 1.00 0.00 H new ATOM 0 HB2 CYS A 93 0.977 -9.806 -17.514 1.00 0.00 H new ATOM 0 HB3 CYS A 93 0.399 -11.221 -16.657 1.00 0.00 H new ATOM 462 N GLY A 94 2.619 -11.889 -14.249 1.00 0.00 N ATOM 463 CA GLY A 94 3.360 -13.120 -14.043 1.00 0.00 C ATOM 464 C GLY A 94 4.410 -12.979 -12.958 1.00 0.00 C ATOM 465 O GLY A 94 4.506 -13.819 -12.063 1.00 0.00 O ATOM 0 H GLY A 94 2.150 -11.528 -13.418 1.00 0.00 H new ATOM 0 HA2 GLY A 94 2.668 -13.919 -13.776 1.00 0.00 H new ATOM 0 HA3 GLY A 94 3.841 -13.414 -14.976 1.00 0.00 H new ATOM 469 N GLN A 95 5.193 -11.909 -13.036 1.00 0.00 N ATOM 470 CA GLN A 95 6.238 -11.648 -12.052 1.00 0.00 C ATOM 471 C GLN A 95 6.144 -10.214 -11.543 1.00 0.00 C ATOM 472 O GLN A 95 7.037 -9.399 -11.774 1.00 0.00 O ATOM 473 CB GLN A 95 7.621 -11.899 -12.661 1.00 0.00 C ATOM 474 CG GLN A 95 7.732 -13.228 -13.391 1.00 0.00 C ATOM 475 CD GLN A 95 8.556 -14.246 -12.626 1.00 0.00 C ATOM 476 OE1 GLN A 95 9.534 -14.785 -13.144 1.00 0.00 O ATOM 477 NE2 GLN A 95 8.162 -14.513 -11.387 1.00 0.00 N ATOM 0 H GLN A 95 5.124 -11.206 -13.772 1.00 0.00 H new ATOM 0 HA GLN A 95 6.096 -12.328 -11.212 1.00 0.00 H new ATOM 0 HB2 GLN A 95 7.855 -11.092 -13.355 1.00 0.00 H new ATOM 0 HB3 GLN A 95 8.369 -11.865 -11.869 1.00 0.00 H new ATOM 0 HG2 GLN A 95 6.733 -13.629 -13.562 1.00 0.00 H new ATOM 0 HG3 GLN A 95 8.182 -13.064 -14.370 1.00 0.00 H new ATOM 0 HE21 GLN A 95 7.345 -14.042 -10.999 1.00 0.00 H new ATOM 0 HE22 GLN A 95 8.676 -15.190 -10.823 1.00 0.00 H new ATOM 486 N HIS A 96 5.047 -9.911 -10.856 1.00 0.00 N ATOM 487 CA HIS A 96 4.824 -8.574 -10.320 1.00 0.00 C ATOM 488 C HIS A 96 4.531 -8.626 -8.823 1.00 0.00 C ATOM 489 O HIS A 96 4.132 -9.663 -8.295 1.00 0.00 O ATOM 490 CB HIS A 96 3.658 -7.907 -11.053 1.00 0.00 C ATOM 491 CG HIS A 96 2.415 -8.739 -11.076 1.00 0.00 C ATOM 492 ND1 HIS A 96 1.694 -8.981 -12.224 1.00 0.00 N ATOM 493 CD2 HIS A 96 1.770 -9.397 -10.083 1.00 0.00 C ATOM 494 CE1 HIS A 96 0.660 -9.752 -11.938 1.00 0.00 C ATOM 495 NE2 HIS A 96 0.683 -10.017 -10.646 1.00 0.00 N ATOM 0 H HIS A 96 4.298 -10.575 -10.658 1.00 0.00 H new ATOM 0 HA HIS A 96 5.732 -7.990 -10.472 1.00 0.00 H new ATOM 0 HB2 HIS A 96 3.438 -6.952 -10.576 1.00 0.00 H new ATOM 0 HB3 HIS A 96 3.960 -7.690 -12.078 1.00 0.00 H new ATOM 0 HD1 HIS A 96 1.923 -8.621 -13.151 1.00 0.00 H new ATOM 0 HD2 HIS A 96 2.058 -9.428 -9.042 1.00 0.00 H new ATOM 0 HE1 HIS A 96 -0.079 -10.105 -12.642 1.00 0.00 H new ATOM 504 N PRO A 97 4.725 -7.498 -8.116 1.00 0.00 N ATOM 505 CA PRO A 97 4.476 -7.419 -6.673 1.00 0.00 C ATOM 506 C PRO A 97 3.020 -7.712 -6.321 1.00 0.00 C ATOM 507 O PRO A 97 2.164 -7.800 -7.202 1.00 0.00 O ATOM 508 CB PRO A 97 4.833 -5.969 -6.319 1.00 0.00 C ATOM 509 CG PRO A 97 4.790 -5.228 -7.611 1.00 0.00 C ATOM 510 CD PRO A 97 5.199 -6.216 -8.665 1.00 0.00 C ATOM 0 HA PRO A 97 5.058 -8.157 -6.121 1.00 0.00 H new ATOM 0 HB2 PRO A 97 4.124 -5.553 -5.603 1.00 0.00 H new ATOM 0 HB3 PRO A 97 5.821 -5.907 -5.863 1.00 0.00 H new ATOM 0 HG2 PRO A 97 3.790 -4.840 -7.806 1.00 0.00 H new ATOM 0 HG3 PRO A 97 5.466 -4.373 -7.594 1.00 0.00 H new ATOM 0 HD2 PRO A 97 4.738 -5.994 -9.628 1.00 0.00 H new ATOM 0 HD3 PRO A 97 6.278 -6.217 -8.821 1.00 0.00 H new ATOM 518 N LYS A 98 2.748 -7.864 -5.029 1.00 0.00 N ATOM 519 CA LYS A 98 1.395 -8.151 -4.559 1.00 0.00 C ATOM 520 C LYS A 98 0.411 -7.077 -5.016 1.00 0.00 C ATOM 521 O LYS A 98 -0.783 -7.339 -5.160 1.00 0.00 O ATOM 522 CB LYS A 98 1.379 -8.253 -3.033 1.00 0.00 C ATOM 523 CG LYS A 98 0.109 -8.880 -2.478 1.00 0.00 C ATOM 524 CD LYS A 98 -0.620 -7.931 -1.538 1.00 0.00 C ATOM 525 CE LYS A 98 -1.795 -7.255 -2.227 1.00 0.00 C ATOM 526 NZ LYS A 98 -2.875 -6.901 -1.264 1.00 0.00 N ATOM 0 H LYS A 98 3.445 -7.793 -4.288 1.00 0.00 H new ATOM 0 HA LYS A 98 1.085 -9.103 -4.989 1.00 0.00 H new ATOM 0 HB2 LYS A 98 2.237 -8.841 -2.707 1.00 0.00 H new ATOM 0 HB3 LYS A 98 1.497 -7.256 -2.609 1.00 0.00 H new ATOM 0 HG2 LYS A 98 -0.551 -9.156 -3.301 1.00 0.00 H new ATOM 0 HG3 LYS A 98 0.358 -9.799 -1.947 1.00 0.00 H new ATOM 0 HD2 LYS A 98 -0.976 -8.482 -0.667 1.00 0.00 H new ATOM 0 HD3 LYS A 98 0.074 -7.174 -1.174 1.00 0.00 H new ATOM 0 HE2 LYS A 98 -1.450 -6.353 -2.733 1.00 0.00 H new ATOM 0 HE3 LYS A 98 -2.196 -7.917 -2.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 98 -3.657 -6.442 -1.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 98 -3.223 -7.764 -0.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 98 -2.500 -6.249 -0.546 1.00 0.00 H new ATOM 540 N GLN A 99 0.916 -5.867 -5.238 1.00 0.00 N ATOM 541 CA GLN A 99 0.077 -4.756 -5.672 1.00 0.00 C ATOM 542 C GLN A 99 -0.571 -5.049 -7.023 1.00 0.00 C ATOM 543 O GLN A 99 -1.712 -4.657 -7.271 1.00 0.00 O ATOM 544 CB GLN A 99 0.901 -3.471 -5.758 1.00 0.00 C ATOM 545 CG GLN A 99 0.060 -2.206 -5.698 1.00 0.00 C ATOM 546 CD GLN A 99 0.651 -1.157 -4.775 1.00 0.00 C ATOM 547 OE1 GLN A 99 0.872 -0.015 -5.176 1.00 0.00 O ATOM 548 NE2 GLN A 99 0.911 -1.543 -3.530 1.00 0.00 N ATOM 0 H GLN A 99 1.902 -5.632 -5.124 1.00 0.00 H new ATOM 0 HA GLN A 99 -0.714 -4.626 -4.934 1.00 0.00 H new ATOM 0 HB2 GLN A 99 1.623 -3.457 -4.942 1.00 0.00 H new ATOM 0 HB3 GLN A 99 1.470 -3.475 -6.687 1.00 0.00 H new ATOM 0 HG2 GLN A 99 -0.036 -1.790 -6.701 1.00 0.00 H new ATOM 0 HG3 GLN A 99 -0.945 -2.458 -5.360 1.00 0.00 H new ATOM 0 HE21 GLN A 99 0.711 -2.501 -3.241 1.00 0.00 H new ATOM 0 HE22 GLN A 99 1.310 -0.882 -2.864 1.00 0.00 H new ATOM 557 N CYS A 100 0.162 -5.737 -7.893 1.00 0.00 N ATOM 558 CA CYS A 100 -0.345 -6.079 -9.220 1.00 0.00 C ATOM 559 C CYS A 100 -0.968 -7.474 -9.230 1.00 0.00 C ATOM 560 O CYS A 100 -1.040 -8.120 -10.274 1.00 0.00 O ATOM 561 CB CYS A 100 0.784 -6.013 -10.251 1.00 0.00 C ATOM 562 SG CYS A 100 1.490 -4.349 -10.485 1.00 0.00 S ATOM 0 H CYS A 100 1.108 -6.069 -7.704 1.00 0.00 H new ATOM 0 HA CYS A 100 -1.117 -5.354 -9.480 1.00 0.00 H new ATOM 0 HB2 CYS A 100 1.579 -6.693 -9.945 1.00 0.00 H new ATOM 0 HB3 CYS A 100 0.407 -6.373 -11.208 1.00 0.00 H new ATOM 567 N ALA A 101 -1.415 -7.934 -8.065 1.00 0.00 N ATOM 568 CA ALA A 101 -2.027 -9.252 -7.951 1.00 0.00 C ATOM 569 C ALA A 101 -3.470 -9.245 -8.450 1.00 0.00 C ATOM 570 O ALA A 101 -4.029 -10.293 -8.770 1.00 0.00 O ATOM 571 CB ALA A 101 -1.970 -9.734 -6.508 1.00 0.00 C ATOM 0 H ALA A 101 -1.365 -7.414 -7.189 1.00 0.00 H new ATOM 0 HA ALA A 101 -1.461 -9.939 -8.581 1.00 0.00 H new ATOM 0 HB1 ALA A 101 -2.430 -10.719 -6.435 1.00 0.00 H new ATOM 0 HB2 ALA A 101 -0.931 -9.794 -6.185 1.00 0.00 H new ATOM 0 HB3 ALA A 101 -2.508 -9.034 -5.869 1.00 0.00 H new ATOM 577 N TYR A 102 -4.070 -8.060 -8.511 1.00 0.00 N ATOM 578 CA TYR A 102 -5.449 -7.924 -8.969 1.00 0.00 C ATOM 579 C TYR A 102 -5.552 -8.045 -10.489 1.00 0.00 C ATOM 580 O TYR A 102 -6.652 -8.041 -11.043 1.00 0.00 O ATOM 581 CB TYR A 102 -6.023 -6.580 -8.518 1.00 0.00 C ATOM 582 CG TYR A 102 -5.284 -5.388 -9.083 1.00 0.00 C ATOM 583 CD1 TYR A 102 -5.499 -4.969 -10.390 1.00 0.00 C ATOM 584 CD2 TYR A 102 -4.371 -4.682 -8.310 1.00 0.00 C ATOM 585 CE1 TYR A 102 -4.825 -3.880 -10.911 1.00 0.00 C ATOM 586 CE2 TYR A 102 -3.693 -3.593 -8.823 1.00 0.00 C ATOM 587 CZ TYR A 102 -3.924 -3.195 -10.123 1.00 0.00 C ATOM 588 OH TYR A 102 -3.251 -2.112 -10.638 1.00 0.00 O ATOM 0 H TYR A 102 -3.624 -7.181 -8.249 1.00 0.00 H new ATOM 0 HA TYR A 102 -6.026 -8.736 -8.526 1.00 0.00 H new ATOM 0 HB2 TYR A 102 -7.070 -6.523 -8.816 1.00 0.00 H new ATOM 0 HB3 TYR A 102 -5.998 -6.530 -7.429 1.00 0.00 H new ATOM 0 HD1 TYR A 102 -6.204 -5.503 -11.009 1.00 0.00 H new ATOM 0 HD2 TYR A 102 -4.188 -4.990 -7.291 1.00 0.00 H new ATOM 0 HE1 TYR A 102 -5.003 -3.568 -11.929 1.00 0.00 H new ATOM 0 HE2 TYR A 102 -2.985 -3.056 -8.209 1.00 0.00 H new ATOM 0 HH TYR A 102 -2.320 -2.360 -10.816 1.00 0.00 H new ATOM 598 N PHE A 103 -4.409 -8.144 -11.164 1.00 0.00 N ATOM 599 CA PHE A 103 -4.394 -8.258 -12.618 1.00 0.00 C ATOM 600 C PHE A 103 -4.182 -9.705 -13.052 1.00 0.00 C ATOM 601 O PHE A 103 -5.089 -10.343 -13.585 1.00 0.00 O ATOM 602 CB PHE A 103 -3.298 -7.367 -13.205 1.00 0.00 C ATOM 603 CG PHE A 103 -3.627 -6.835 -14.569 1.00 0.00 C ATOM 604 CD1 PHE A 103 -3.977 -7.694 -15.598 1.00 0.00 C ATOM 605 CD2 PHE A 103 -3.589 -5.474 -14.822 1.00 0.00 C ATOM 606 CE1 PHE A 103 -4.283 -7.206 -16.854 1.00 0.00 C ATOM 607 CE2 PHE A 103 -3.894 -4.979 -16.075 1.00 0.00 C ATOM 608 CZ PHE A 103 -4.241 -5.846 -17.092 1.00 0.00 C ATOM 0 H PHE A 103 -3.486 -8.147 -10.729 1.00 0.00 H new ATOM 0 HA PHE A 103 -5.362 -7.928 -12.994 1.00 0.00 H new ATOM 0 HB2 PHE A 103 -3.121 -6.530 -12.530 1.00 0.00 H new ATOM 0 HB3 PHE A 103 -2.369 -7.935 -13.259 1.00 0.00 H new ATOM 0 HD1 PHE A 103 -4.011 -8.758 -15.416 1.00 0.00 H new ATOM 0 HD2 PHE A 103 -3.318 -4.791 -14.030 1.00 0.00 H new ATOM 0 HE1 PHE A 103 -4.554 -7.886 -17.648 1.00 0.00 H new ATOM 0 HE2 PHE A 103 -3.861 -3.915 -16.259 1.00 0.00 H new ATOM 0 HZ PHE A 103 -4.479 -5.461 -18.073 1.00 0.00 H new ATOM 618 N CYS A 104 -2.979 -10.221 -12.814 1.00 0.00 N ATOM 619 CA CYS A 104 -2.651 -11.596 -13.175 1.00 0.00 C ATOM 620 C CYS A 104 -2.034 -12.329 -11.988 1.00 0.00 C ATOM 621 O CYS A 104 -0.811 -12.392 -11.854 1.00 0.00 O ATOM 622 CB CYS A 104 -1.680 -11.627 -14.357 1.00 0.00 C ATOM 623 SG CYS A 104 -2.254 -10.739 -15.841 1.00 0.00 S ATOM 0 H CYS A 104 -2.216 -9.707 -12.373 1.00 0.00 H new ATOM 0 HA CYS A 104 -3.575 -12.097 -13.462 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.729 -11.199 -14.039 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -1.488 -12.666 -14.624 1.00 0.00 H new ATOM 628 N GLU A 105 -2.882 -12.878 -11.124 1.00 0.00 N ATOM 629 CA GLU A 105 -2.409 -13.600 -9.950 1.00 0.00 C ATOM 630 C GLU A 105 -3.495 -14.512 -9.390 1.00 0.00 C ATOM 631 O GLU A 105 -4.556 -14.678 -9.991 1.00 0.00 O ATOM 632 CB GLU A 105 -1.945 -12.613 -8.875 1.00 0.00 C ATOM 633 CG GLU A 105 -0.439 -12.596 -8.675 1.00 0.00 C ATOM 634 CD GLU A 105 0.019 -13.570 -7.607 1.00 0.00 C ATOM 635 OE1 GLU A 105 0.225 -14.758 -7.935 1.00 0.00 O ATOM 636 OE2 GLU A 105 0.170 -13.146 -6.441 1.00 0.00 O ATOM 0 H GLU A 105 -3.897 -12.837 -11.215 1.00 0.00 H new ATOM 0 HA GLU A 105 -1.567 -14.222 -10.253 1.00 0.00 H new ATOM 0 HB2 GLU A 105 -2.279 -11.611 -9.145 1.00 0.00 H new ATOM 0 HB3 GLU A 105 -2.426 -12.865 -7.930 1.00 0.00 H new ATOM 0 HG2 GLU A 105 0.052 -12.839 -9.618 1.00 0.00 H new ATOM 0 HG3 GLU A 105 -0.124 -11.589 -8.402 1.00 0.00 H new ATOM 643 N ASN A 106 -3.217 -15.105 -8.232 1.00 0.00 N ATOM 644 CA ASN A 106 -4.161 -16.006 -7.578 1.00 0.00 C ATOM 645 C ASN A 106 -5.549 -15.379 -7.478 1.00 0.00 C ATOM 646 O ASN A 106 -6.561 -16.069 -7.594 1.00 0.00 O ATOM 647 CB ASN A 106 -3.654 -16.372 -6.180 1.00 0.00 C ATOM 648 CG ASN A 106 -3.258 -15.150 -5.374 1.00 0.00 C ATOM 649 OD1 ASN A 106 -4.075 -14.579 -4.651 1.00 0.00 O ATOM 650 ND2 ASN A 106 -2.000 -14.742 -5.496 1.00 0.00 N ATOM 0 H ASN A 106 -2.341 -14.977 -7.725 1.00 0.00 H new ATOM 0 HA ASN A 106 -4.239 -16.908 -8.184 1.00 0.00 H new ATOM 0 HB2 ASN A 106 -4.430 -16.921 -5.646 1.00 0.00 H new ATOM 0 HB3 ASN A 106 -2.797 -17.039 -6.270 1.00 0.00 H new ATOM 0 HD21 ASN A 106 -1.677 -13.925 -4.979 1.00 0.00 H new ATOM 0 HD22 ASN A 106 -1.357 -15.246 -6.107 1.00 0.00 H new