USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 229 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 379 CYS SG : rot 129:sc= 0.559 USER MOD Set 1.2: A 385 CYS SG : rot 113:sc= 0.253 USER MOD Set 1.3: A 392 HIS : no HE2:sc= 0.0236 K(o=-0.37,f=-1.1) USER MOD Set 1.4: A 398 HIS : no HE2:sc= -1.2 K(o=-0.37,f=-1.4) USER MOD Single : A 375 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 377 THR OG1 : rot 180:sc= 0 USER MOD Single : A 378 SER OG : rot 115:sc= 0.81 USER MOD Single : A 380 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 381 TYR OH : rot -117:sc= 1.01 USER MOD Single : A 384 ASN : amide:sc= -0.0616 X(o=-0.062,f=-0.062) USER MOD Single : A 386 TYR OH : rot 180:sc= 0 USER MOD Single : A 388 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 389 ASN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 394 GLN : amide:sc= -0.723 K(o=-0.72,f=-3!) USER MOD Single : A 395 HIS : no HD1:sc= -0.334 X(o=-0.33,f=-0.036) USER MOD Single : A 397 SER OG : rot -169:sc= -3.43! USER MOD Single : A 402 SER OG : rot 180:sc= 0 USER MOD Single : A 404 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N VAL A 374 -4.364 5.463 -11.191 1.00 0.00 N ATOM 138 CA VAL A 374 -5.433 6.011 -10.313 1.00 0.00 C ATOM 139 C VAL A 374 -4.897 6.267 -8.892 1.00 0.00 C ATOM 140 O VAL A 374 -3.890 5.712 -8.495 1.00 0.00 O ATOM 141 CB VAL A 374 -6.517 4.924 -10.288 1.00 0.00 C ATOM 142 CG1 VAL A 374 -5.952 3.618 -9.708 1.00 0.00 C ATOM 143 CG2 VAL A 374 -7.697 5.399 -9.434 1.00 0.00 C ATOM 0 HA VAL A 374 -5.811 6.966 -10.679 1.00 0.00 H new ATOM 0 HB VAL A 374 -6.854 4.737 -11.308 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -6.732 2.857 -9.697 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -5.121 3.276 -10.324 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -5.602 3.793 -8.691 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -8.467 4.628 -9.416 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -7.355 5.594 -8.418 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -8.110 6.314 -9.860 1.00 0.00 H new ATOM 153 N LYS A 375 -5.585 7.078 -8.115 1.00 0.00 N ATOM 154 CA LYS A 375 -5.129 7.333 -6.709 1.00 0.00 C ATOM 155 C LYS A 375 -5.645 6.194 -5.815 1.00 0.00 C ATOM 156 O LYS A 375 -6.792 6.182 -5.409 1.00 0.00 O ATOM 157 CB LYS A 375 -5.736 8.673 -6.279 1.00 0.00 C ATOM 158 CG LYS A 375 -5.102 9.808 -7.086 1.00 0.00 C ATOM 159 CD LYS A 375 -4.890 11.018 -6.177 1.00 0.00 C ATOM 160 CE LYS A 375 -3.490 10.950 -5.558 1.00 0.00 C ATOM 161 NZ LYS A 375 -3.485 11.999 -4.500 1.00 0.00 N ATOM 0 H LYS A 375 -6.435 7.569 -8.392 1.00 0.00 H new ATOM 0 HA LYS A 375 -4.043 7.371 -6.630 1.00 0.00 H new ATOM 0 HB2 LYS A 375 -6.815 8.661 -6.435 1.00 0.00 H new ATOM 0 HB3 LYS A 375 -5.569 8.834 -5.214 1.00 0.00 H new ATOM 0 HG2 LYS A 375 -4.150 9.483 -7.506 1.00 0.00 H new ATOM 0 HG3 LYS A 375 -5.745 10.077 -7.924 1.00 0.00 H new ATOM 0 HD2 LYS A 375 -5.003 11.940 -6.748 1.00 0.00 H new ATOM 0 HD3 LYS A 375 -5.646 11.034 -5.392 1.00 0.00 H new ATOM 0 HE2 LYS A 375 -3.292 9.964 -5.137 1.00 0.00 H new ATOM 0 HE3 LYS A 375 -2.719 11.139 -6.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 -2.557 12.014 -4.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 -3.669 12.927 -4.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 -4.225 11.789 -3.800 1.00 0.00 H new ATOM 175 N ARG A 376 -4.798 5.235 -5.525 1.00 0.00 N ATOM 176 CA ARG A 376 -5.239 4.089 -4.673 1.00 0.00 C ATOM 177 C ARG A 376 -5.400 4.526 -3.215 1.00 0.00 C ATOM 178 O ARG A 376 -4.760 5.452 -2.757 1.00 0.00 O ATOM 179 CB ARG A 376 -4.189 2.975 -4.805 1.00 0.00 C ATOM 180 CG ARG A 376 -4.758 1.843 -5.669 1.00 0.00 C ATOM 181 CD ARG A 376 -5.933 1.174 -4.937 1.00 0.00 C ATOM 182 NE ARG A 376 -7.172 1.711 -5.582 1.00 0.00 N ATOM 183 CZ ARG A 376 -7.476 1.423 -6.838 1.00 0.00 C ATOM 184 NH1 ARG A 376 -6.727 0.615 -7.556 1.00 0.00 N ATOM 185 NH2 ARG A 376 -8.551 1.936 -7.378 1.00 0.00 N ATOM 0 H ARG A 376 -3.828 5.197 -5.839 1.00 0.00 H new ATOM 0 HA ARG A 376 -6.212 3.724 -5.003 1.00 0.00 H new ATOM 0 HB2 ARG A 376 -3.278 3.369 -5.256 1.00 0.00 H new ATOM 0 HB3 ARG A 376 -3.919 2.595 -3.820 1.00 0.00 H new ATOM 0 HG2 ARG A 376 -5.092 2.237 -6.629 1.00 0.00 H new ATOM 0 HG3 ARG A 376 -3.982 1.107 -5.879 1.00 0.00 H new ATOM 0 HD2 ARG A 376 -5.884 0.089 -5.027 1.00 0.00 H new ATOM 0 HD3 ARG A 376 -5.914 1.406 -3.872 1.00 0.00 H new ATOM 0 HE ARG A 376 -7.795 2.312 -5.043 1.00 0.00 H new ATOM 0 HH11 ARG A 376 -5.892 0.196 -7.147 1.00 0.00 H new ATOM 0 HH12 ARG A 376 -6.981 0.408 -8.522 1.00 0.00 H new ATOM 0 HH21 ARG A 376 -9.151 2.555 -6.832 1.00 0.00 H new ATOM 0 HH22 ARG A 376 -8.790 1.717 -8.345 1.00 0.00 H new ATOM 199 N THR A 377 -6.259 3.851 -2.486 1.00 0.00 N ATOM 200 CA THR A 377 -6.473 4.209 -1.049 1.00 0.00 C ATOM 201 C THR A 377 -5.244 3.739 -0.253 1.00 0.00 C ATOM 202 O THR A 377 -4.713 2.682 -0.517 1.00 0.00 O ATOM 203 CB THR A 377 -7.769 3.468 -0.635 1.00 0.00 C ATOM 204 OG1 THR A 377 -8.889 4.209 -1.099 1.00 0.00 O ATOM 205 CG2 THR A 377 -7.870 3.307 0.890 1.00 0.00 C ATOM 0 H THR A 377 -6.820 3.069 -2.825 1.00 0.00 H new ATOM 0 HA THR A 377 -6.583 5.278 -0.866 1.00 0.00 H new ATOM 0 HB THR A 377 -7.750 2.472 -1.078 1.00 0.00 H new ATOM 0 HG1 THR A 377 -9.715 3.748 -0.844 1.00 0.00 H new ATOM 0 HG21 THR A 377 -8.792 2.783 1.140 1.00 0.00 H new ATOM 0 HG22 THR A 377 -7.017 2.734 1.253 1.00 0.00 H new ATOM 0 HG23 THR A 377 -7.873 4.290 1.360 1.00 0.00 H new ATOM 213 N SER A 378 -4.801 4.500 0.727 1.00 0.00 N ATOM 214 CA SER A 378 -3.600 4.048 1.525 1.00 0.00 C ATOM 215 C SER A 378 -3.914 2.686 2.145 1.00 0.00 C ATOM 216 O SER A 378 -5.073 2.337 2.293 1.00 0.00 O ATOM 217 CB SER A 378 -3.341 5.090 2.618 1.00 0.00 C ATOM 218 OG SER A 378 -2.042 4.888 3.161 1.00 0.00 O ATOM 0 H SER A 378 -5.205 5.394 1.007 1.00 0.00 H new ATOM 0 HA SER A 378 -2.715 3.954 0.896 1.00 0.00 H new ATOM 0 HB2 SER A 378 -3.423 6.095 2.205 1.00 0.00 H new ATOM 0 HB3 SER A 378 -4.093 5.006 3.403 1.00 0.00 H new ATOM 0 HG SER A 378 -1.475 5.659 2.949 1.00 0.00 H new ATOM 224 N CYS A 379 -2.924 1.908 2.512 1.00 0.00 N ATOM 225 CA CYS A 379 -3.232 0.565 3.124 1.00 0.00 C ATOM 226 C CYS A 379 -3.677 0.727 4.587 1.00 0.00 C ATOM 227 O CYS A 379 -3.274 1.654 5.263 1.00 0.00 O ATOM 228 CB CYS A 379 -1.925 -0.241 3.063 1.00 0.00 C ATOM 229 SG CYS A 379 -2.293 -2.005 2.943 1.00 0.00 S ATOM 0 H CYS A 379 -1.933 2.133 2.419 1.00 0.00 H new ATOM 0 HA CYS A 379 -4.041 0.067 2.590 1.00 0.00 H new ATOM 0 HB2 CYS A 379 -1.333 0.075 2.204 1.00 0.00 H new ATOM 0 HB3 CYS A 379 -1.326 -0.046 3.952 1.00 0.00 H new ATOM 0 HG CYS A 379 -1.632 -2.519 1.948 1.00 0.00 H new ATOM 234 N MET A 380 -4.499 -0.179 5.087 1.00 0.00 N ATOM 235 CA MET A 380 -4.955 -0.073 6.527 1.00 0.00 C ATOM 236 C MET A 380 -3.749 0.055 7.485 1.00 0.00 C ATOM 237 O MET A 380 -3.859 0.660 8.536 1.00 0.00 O ATOM 238 CB MET A 380 -5.748 -1.359 6.836 1.00 0.00 C ATOM 239 CG MET A 380 -4.842 -2.586 6.687 1.00 0.00 C ATOM 240 SD MET A 380 -5.701 -4.047 7.321 1.00 0.00 S ATOM 241 CE MET A 380 -5.385 -5.126 5.903 1.00 0.00 C ATOM 0 H MET A 380 -4.870 -0.977 4.571 1.00 0.00 H new ATOM 0 HA MET A 380 -5.569 0.816 6.669 1.00 0.00 H new ATOM 0 HB2 MET A 380 -6.148 -1.314 7.849 1.00 0.00 H new ATOM 0 HB3 MET A 380 -6.599 -1.442 6.160 1.00 0.00 H new ATOM 0 HG2 MET A 380 -4.578 -2.732 5.640 1.00 0.00 H new ATOM 0 HG3 MET A 380 -3.911 -2.433 7.232 1.00 0.00 H new ATOM 0 HE1 MET A 380 -5.835 -6.102 6.081 1.00 0.00 H new ATOM 0 HE2 MET A 380 -5.819 -4.684 5.006 1.00 0.00 H new ATOM 0 HE3 MET A 380 -4.310 -5.242 5.766 1.00 0.00 H new ATOM 251 N TYR A 381 -2.596 -0.490 7.130 1.00 0.00 N ATOM 252 CA TYR A 381 -1.403 -0.359 8.037 1.00 0.00 C ATOM 253 C TYR A 381 -0.793 1.047 7.911 1.00 0.00 C ATOM 254 O TYR A 381 -0.264 1.576 8.872 1.00 0.00 O ATOM 255 CB TYR A 381 -0.386 -1.424 7.604 1.00 0.00 C ATOM 256 CG TYR A 381 -0.626 -2.686 8.391 1.00 0.00 C ATOM 257 CD1 TYR A 381 -0.166 -2.782 9.732 1.00 0.00 C ATOM 258 CD2 TYR A 381 -1.320 -3.773 7.797 1.00 0.00 C ATOM 259 CE1 TYR A 381 -0.402 -3.966 10.480 1.00 0.00 C ATOM 260 CE2 TYR A 381 -1.555 -4.957 8.543 1.00 0.00 C ATOM 261 CZ TYR A 381 -1.097 -5.054 9.885 1.00 0.00 C ATOM 262 OH TYR A 381 -1.327 -6.204 10.612 1.00 0.00 O ATOM 0 H TYR A 381 -2.435 -1.010 6.267 1.00 0.00 H new ATOM 0 HA TYR A 381 -1.690 -0.503 9.079 1.00 0.00 H new ATOM 0 HB2 TYR A 381 -0.482 -1.623 6.537 1.00 0.00 H new ATOM 0 HB3 TYR A 381 0.629 -1.064 7.771 1.00 0.00 H new ATOM 0 HD1 TYR A 381 0.363 -1.955 10.182 1.00 0.00 H new ATOM 0 HD2 TYR A 381 -1.669 -3.699 6.778 1.00 0.00 H new ATOM 0 HE1 TYR A 381 -0.054 -4.040 11.500 1.00 0.00 H new ATOM 0 HE2 TYR A 381 -2.082 -5.784 8.091 1.00 0.00 H new ATOM 0 HH TYR A 381 -0.870 -6.958 10.184 1.00 0.00 H new ATOM 272 N GLY A 382 -0.864 1.667 6.747 1.00 0.00 N ATOM 273 CA GLY A 382 -0.290 3.034 6.593 1.00 0.00 C ATOM 274 C GLY A 382 1.239 2.951 6.503 1.00 0.00 C ATOM 275 O GLY A 382 1.788 2.808 5.430 1.00 0.00 O ATOM 0 H GLY A 382 -1.294 1.280 5.907 1.00 0.00 H new ATOM 0 HA2 GLY A 382 -0.691 3.507 5.697 1.00 0.00 H new ATOM 0 HA3 GLY A 382 -0.580 3.657 7.439 1.00 0.00 H new ATOM 279 N ALA A 383 1.930 3.035 7.619 1.00 0.00 N ATOM 280 CA ALA A 383 3.425 2.961 7.575 1.00 0.00 C ATOM 281 C ALA A 383 3.962 1.613 8.098 1.00 0.00 C ATOM 282 O ALA A 383 5.162 1.451 8.218 1.00 0.00 O ATOM 283 CB ALA A 383 3.913 4.107 8.464 1.00 0.00 C ATOM 0 H ALA A 383 1.526 3.150 8.549 1.00 0.00 H new ATOM 0 HA ALA A 383 3.783 3.043 6.549 1.00 0.00 H new ATOM 0 HB1 ALA A 383 5.003 4.116 8.481 1.00 0.00 H new ATOM 0 HB2 ALA A 383 3.548 5.055 8.068 1.00 0.00 H new ATOM 0 HB3 ALA A 383 3.536 3.967 9.477 1.00 0.00 H new ATOM 289 N ASN A 384 3.118 0.650 8.425 1.00 0.00 N ATOM 290 CA ASN A 384 3.654 -0.646 8.944 1.00 0.00 C ATOM 291 C ASN A 384 3.087 -1.857 8.181 1.00 0.00 C ATOM 292 O ASN A 384 3.024 -2.940 8.732 1.00 0.00 O ATOM 293 CB ASN A 384 3.207 -0.683 10.404 1.00 0.00 C ATOM 294 CG ASN A 384 3.901 0.449 11.171 1.00 0.00 C ATOM 295 OD1 ASN A 384 5.113 0.476 11.257 1.00 0.00 O ATOM 296 ND2 ASN A 384 3.189 1.396 11.732 1.00 0.00 N ATOM 0 H ASN A 384 2.102 0.709 8.354 1.00 0.00 H new ATOM 0 HA ASN A 384 4.736 -0.705 8.824 1.00 0.00 H new ATOM 0 HB2 ASN A 384 2.125 -0.572 10.469 1.00 0.00 H new ATOM 0 HB3 ASN A 384 3.456 -1.646 10.849 1.00 0.00 H new ATOM 0 HD21 ASN A 384 3.652 2.151 12.238 1.00 0.00 H new ATOM 0 HD22 ASN A 384 2.172 1.378 11.663 1.00 0.00 H new ATOM 303 N CYS A 385 2.667 -1.708 6.929 1.00 0.00 N ATOM 304 CA CYS A 385 2.106 -2.901 6.177 1.00 0.00 C ATOM 305 C CYS A 385 3.077 -4.097 6.276 1.00 0.00 C ATOM 306 O CYS A 385 4.282 -3.923 6.269 1.00 0.00 O ATOM 307 CB CYS A 385 1.931 -2.467 4.702 1.00 0.00 C ATOM 308 SG CYS A 385 1.014 -3.743 3.790 1.00 0.00 S ATOM 0 H CYS A 385 2.687 -0.833 6.406 1.00 0.00 H new ATOM 0 HA CYS A 385 1.152 -3.215 6.601 1.00 0.00 H new ATOM 0 HB2 CYS A 385 1.397 -1.518 4.653 1.00 0.00 H new ATOM 0 HB3 CYS A 385 2.906 -2.308 4.242 1.00 0.00 H new ATOM 0 HG CYS A 385 -0.148 -3.276 3.440 1.00 0.00 H new ATOM 313 N TYR A 386 2.561 -5.305 6.370 1.00 0.00 N ATOM 314 CA TYR A 386 3.470 -6.497 6.472 1.00 0.00 C ATOM 315 C TYR A 386 3.321 -7.446 5.257 1.00 0.00 C ATOM 316 O TYR A 386 4.294 -8.021 4.806 1.00 0.00 O ATOM 317 CB TYR A 386 3.109 -7.196 7.799 1.00 0.00 C ATOM 318 CG TYR A 386 1.775 -7.911 7.711 1.00 0.00 C ATOM 319 CD1 TYR A 386 1.683 -9.166 7.052 1.00 0.00 C ATOM 320 CD2 TYR A 386 0.618 -7.333 8.298 1.00 0.00 C ATOM 321 CE1 TYR A 386 0.436 -9.842 6.978 1.00 0.00 C ATOM 322 CE2 TYR A 386 -0.631 -8.010 8.226 1.00 0.00 C ATOM 323 CZ TYR A 386 -0.721 -9.263 7.564 1.00 0.00 C ATOM 324 OH TYR A 386 -1.933 -9.918 7.489 1.00 0.00 O ATOM 0 H TYR A 386 1.563 -5.515 6.380 1.00 0.00 H new ATOM 0 HA TYR A 386 4.516 -6.192 6.463 1.00 0.00 H new ATOM 0 HB2 TYR A 386 3.889 -7.912 8.057 1.00 0.00 H new ATOM 0 HB3 TYR A 386 3.075 -6.459 8.601 1.00 0.00 H new ATOM 0 HD1 TYR A 386 2.563 -9.607 6.607 1.00 0.00 H new ATOM 0 HD2 TYR A 386 0.687 -6.379 8.799 1.00 0.00 H new ATOM 0 HE1 TYR A 386 0.368 -10.796 6.476 1.00 0.00 H new ATOM 0 HE2 TYR A 386 -1.510 -7.571 8.674 1.00 0.00 H new ATOM 0 HH TYR A 386 -2.621 -9.386 7.941 1.00 0.00 H new ATOM 334 N ARG A 387 2.128 -7.612 4.719 1.00 0.00 N ATOM 335 CA ARG A 387 1.969 -8.524 3.531 1.00 0.00 C ATOM 336 C ARG A 387 2.552 -7.850 2.279 1.00 0.00 C ATOM 337 O ARG A 387 2.542 -6.638 2.167 1.00 0.00 O ATOM 338 CB ARG A 387 0.456 -8.792 3.361 1.00 0.00 C ATOM 339 CG ARG A 387 -0.300 -7.480 3.078 1.00 0.00 C ATOM 340 CD ARG A 387 -1.175 -7.112 4.286 1.00 0.00 C ATOM 341 NE ARG A 387 -2.407 -6.490 3.710 1.00 0.00 N ATOM 342 CZ ARG A 387 -3.345 -7.227 3.136 1.00 0.00 C ATOM 343 NH1 ARG A 387 -3.207 -8.525 2.997 1.00 0.00 N ATOM 344 NH2 ARG A 387 -4.432 -6.652 2.688 1.00 0.00 N ATOM 0 H ARG A 387 1.271 -7.164 5.044 1.00 0.00 H new ATOM 0 HA ARG A 387 2.502 -9.464 3.678 1.00 0.00 H new ATOM 0 HB2 ARG A 387 0.295 -9.494 2.543 1.00 0.00 H new ATOM 0 HB3 ARG A 387 0.060 -9.258 4.263 1.00 0.00 H new ATOM 0 HG2 ARG A 387 0.409 -6.678 2.873 1.00 0.00 H new ATOM 0 HG3 ARG A 387 -0.920 -7.592 2.189 1.00 0.00 H new ATOM 0 HD2 ARG A 387 -1.420 -7.995 4.877 1.00 0.00 H new ATOM 0 HD3 ARG A 387 -0.658 -6.418 4.949 1.00 0.00 H new ATOM 0 HE ARG A 387 -2.527 -5.478 3.760 1.00 0.00 H new ATOM 0 HH11 ARG A 387 -2.363 -8.987 3.335 1.00 0.00 H new ATOM 0 HH12 ARG A 387 -3.944 -9.071 2.551 1.00 0.00 H new ATOM 0 HH21 ARG A 387 -4.551 -5.643 2.782 1.00 0.00 H new ATOM 0 HH22 ARG A 387 -5.160 -7.212 2.244 1.00 0.00 H new ATOM 358 N LYS A 388 3.066 -8.616 1.337 1.00 0.00 N ATOM 359 CA LYS A 388 3.652 -7.994 0.106 1.00 0.00 C ATOM 360 C LYS A 388 3.367 -8.852 -1.140 1.00 0.00 C ATOM 361 O LYS A 388 4.034 -9.839 -1.384 1.00 0.00 O ATOM 362 CB LYS A 388 5.164 -7.904 0.366 1.00 0.00 C ATOM 363 CG LYS A 388 5.742 -9.288 0.718 1.00 0.00 C ATOM 364 CD LYS A 388 6.917 -9.617 -0.208 1.00 0.00 C ATOM 365 CE LYS A 388 6.994 -11.132 -0.418 1.00 0.00 C ATOM 366 NZ LYS A 388 7.596 -11.303 -1.769 1.00 0.00 N ATOM 0 H LYS A 388 3.103 -9.635 1.370 1.00 0.00 H new ATOM 0 HA LYS A 388 3.215 -7.014 -0.088 1.00 0.00 H new ATOM 0 HB2 LYS A 388 5.666 -7.509 -0.517 1.00 0.00 H new ATOM 0 HB3 LYS A 388 5.356 -7.206 1.181 1.00 0.00 H new ATOM 0 HG2 LYS A 388 6.073 -9.299 1.757 1.00 0.00 H new ATOM 0 HG3 LYS A 388 4.968 -10.050 0.621 1.00 0.00 H new ATOM 0 HD2 LYS A 388 6.791 -9.112 -1.166 1.00 0.00 H new ATOM 0 HD3 LYS A 388 7.848 -9.251 0.225 1.00 0.00 H new ATOM 0 HE2 LYS A 388 7.605 -11.606 0.350 1.00 0.00 H new ATOM 0 HE3 LYS A 388 6.006 -11.589 -0.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 388 7.681 -12.317 -1.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 388 6.989 -10.847 -2.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 388 8.539 -10.865 -1.787 1.00 0.00 H new ATOM 380 N ASN A 389 2.387 -8.477 -1.939 1.00 0.00 N ATOM 381 CA ASN A 389 2.076 -9.267 -3.169 1.00 0.00 C ATOM 382 C ASN A 389 2.231 -8.379 -4.412 1.00 0.00 C ATOM 383 O ASN A 389 2.266 -7.169 -4.295 1.00 0.00 O ATOM 384 CB ASN A 389 0.614 -9.692 -3.009 1.00 0.00 C ATOM 385 CG ASN A 389 0.542 -11.094 -2.392 1.00 0.00 C ATOM 386 OD1 ASN A 389 1.303 -11.415 -1.502 1.00 0.00 O ATOM 387 ND2 ASN A 389 -0.350 -11.953 -2.826 1.00 0.00 N ATOM 0 H ASN A 389 1.795 -7.660 -1.788 1.00 0.00 H new ATOM 0 HA ASN A 389 2.742 -10.122 -3.291 1.00 0.00 H new ATOM 0 HB2 ASN A 389 0.086 -8.979 -2.376 1.00 0.00 H new ATOM 0 HB3 ASN A 389 0.116 -9.686 -3.979 1.00 0.00 H new ATOM 0 HD21 ASN A 389 -0.402 -12.885 -2.416 1.00 0.00 H new ATOM 0 HD22 ASN A 389 -0.992 -11.688 -3.573 1.00 0.00 H new ATOM 394 N PRO A 390 2.299 -8.995 -5.572 1.00 0.00 N ATOM 395 CA PRO A 390 2.427 -8.212 -6.827 1.00 0.00 C ATOM 396 C PRO A 390 1.105 -7.486 -7.146 1.00 0.00 C ATOM 397 O PRO A 390 1.116 -6.434 -7.739 1.00 0.00 O ATOM 398 CB PRO A 390 2.737 -9.267 -7.885 1.00 0.00 C ATOM 399 CG PRO A 390 2.180 -10.540 -7.336 1.00 0.00 C ATOM 400 CD PRO A 390 2.261 -10.445 -5.835 1.00 0.00 C ATOM 0 HA PRO A 390 3.193 -7.439 -6.770 1.00 0.00 H new ATOM 0 HB2 PRO A 390 2.277 -9.015 -8.841 1.00 0.00 H new ATOM 0 HB3 PRO A 390 3.810 -9.348 -8.059 1.00 0.00 H new ATOM 0 HG2 PRO A 390 1.148 -10.680 -7.658 1.00 0.00 H new ATOM 0 HG3 PRO A 390 2.747 -11.397 -7.699 1.00 0.00 H new ATOM 0 HD2 PRO A 390 1.401 -10.915 -5.358 1.00 0.00 H new ATOM 0 HD3 PRO A 390 3.151 -10.944 -5.451 1.00 0.00 H new ATOM 408 N VAL A 391 -0.030 -8.036 -6.752 1.00 0.00 N ATOM 409 CA VAL A 391 -1.346 -7.359 -7.024 1.00 0.00 C ATOM 410 C VAL A 391 -1.801 -6.509 -5.815 1.00 0.00 C ATOM 411 O VAL A 391 -2.578 -5.587 -5.975 1.00 0.00 O ATOM 412 CB VAL A 391 -2.351 -8.484 -7.292 1.00 0.00 C ATOM 413 CG1 VAL A 391 -3.727 -7.892 -7.613 1.00 0.00 C ATOM 414 CG2 VAL A 391 -1.874 -9.327 -8.478 1.00 0.00 C ATOM 0 H VAL A 391 -0.099 -8.924 -6.254 1.00 0.00 H new ATOM 0 HA VAL A 391 -1.265 -6.677 -7.870 1.00 0.00 H new ATOM 0 HB VAL A 391 -2.427 -9.110 -6.403 1.00 0.00 H new ATOM 0 HG11 VAL A 391 -4.435 -8.699 -7.802 1.00 0.00 H new ATOM 0 HG12 VAL A 391 -4.073 -7.296 -6.768 1.00 0.00 H new ATOM 0 HG13 VAL A 391 -3.653 -7.259 -8.497 1.00 0.00 H new ATOM 0 HG21 VAL A 391 -2.590 -10.127 -8.667 1.00 0.00 H new ATOM 0 HG22 VAL A 391 -1.792 -8.696 -9.363 1.00 0.00 H new ATOM 0 HG23 VAL A 391 -0.900 -9.759 -8.249 1.00 0.00 H new ATOM 424 N HIS A 392 -1.340 -6.804 -4.611 1.00 0.00 N ATOM 425 CA HIS A 392 -1.777 -5.994 -3.417 1.00 0.00 C ATOM 426 C HIS A 392 -1.338 -4.532 -3.596 1.00 0.00 C ATOM 427 O HIS A 392 -2.068 -3.619 -3.256 1.00 0.00 O ATOM 428 CB HIS A 392 -1.085 -6.642 -2.198 1.00 0.00 C ATOM 429 CG HIS A 392 -1.264 -5.798 -0.967 1.00 0.00 C ATOM 430 ND1 HIS A 392 -2.336 -5.957 -0.105 1.00 0.00 N ATOM 431 CD2 HIS A 392 -0.497 -4.795 -0.439 1.00 0.00 C ATOM 432 CE1 HIS A 392 -2.185 -5.069 0.895 1.00 0.00 C ATOM 433 NE2 HIS A 392 -1.078 -4.335 0.742 1.00 0.00 N ATOM 0 H HIS A 392 -0.688 -7.561 -4.407 1.00 0.00 H new ATOM 0 HA HIS A 392 -2.860 -5.988 -3.291 1.00 0.00 H new ATOM 0 HB2 HIS A 392 -1.499 -7.636 -2.026 1.00 0.00 H new ATOM 0 HB3 HIS A 392 -0.022 -6.771 -2.404 1.00 0.00 H new ATOM 0 HD1 HIS A 392 -3.100 -6.625 -0.209 1.00 0.00 H new ATOM 0 HD2 HIS A 392 0.418 -4.418 -0.871 1.00 0.00 H new ATOM 0 HE1 HIS A 392 -2.874 -4.962 1.720 1.00 0.00 H new ATOM 441 N PHE A 393 -0.167 -4.296 -4.162 1.00 0.00 N ATOM 442 CA PHE A 393 0.274 -2.874 -4.389 1.00 0.00 C ATOM 443 C PHE A 393 -0.765 -2.143 -5.256 1.00 0.00 C ATOM 444 O PHE A 393 -0.896 -0.936 -5.175 1.00 0.00 O ATOM 445 CB PHE A 393 1.624 -2.939 -5.122 1.00 0.00 C ATOM 446 CG PHE A 393 2.736 -3.060 -4.111 1.00 0.00 C ATOM 447 CD1 PHE A 393 2.994 -1.993 -3.210 1.00 0.00 C ATOM 448 CD2 PHE A 393 3.523 -4.242 -4.056 1.00 0.00 C ATOM 449 CE1 PHE A 393 4.040 -2.106 -2.255 1.00 0.00 C ATOM 450 CE2 PHE A 393 4.569 -4.356 -3.103 1.00 0.00 C ATOM 451 CZ PHE A 393 4.828 -3.288 -2.201 1.00 0.00 C ATOM 0 H PHE A 393 0.490 -5.013 -4.471 1.00 0.00 H new ATOM 0 HA PHE A 393 0.370 -2.333 -3.448 1.00 0.00 H new ATOM 0 HB2 PHE A 393 1.641 -3.791 -5.802 1.00 0.00 H new ATOM 0 HB3 PHE A 393 1.765 -2.044 -5.729 1.00 0.00 H new ATOM 0 HD1 PHE A 393 2.395 -1.095 -3.251 1.00 0.00 H new ATOM 0 HD2 PHE A 393 3.325 -5.054 -4.740 1.00 0.00 H new ATOM 0 HE1 PHE A 393 4.236 -1.294 -1.570 1.00 0.00 H new ATOM 0 HE2 PHE A 393 5.168 -5.254 -3.063 1.00 0.00 H new ATOM 0 HZ PHE A 393 5.623 -3.375 -1.475 1.00 0.00 H new ATOM 461 N GLN A 394 -1.519 -2.858 -6.077 1.00 0.00 N ATOM 462 CA GLN A 394 -2.550 -2.163 -6.920 1.00 0.00 C ATOM 463 C GLN A 394 -3.833 -1.923 -6.107 1.00 0.00 C ATOM 464 O GLN A 394 -4.546 -0.978 -6.367 1.00 0.00 O ATOM 465 CB GLN A 394 -2.855 -3.082 -8.111 1.00 0.00 C ATOM 466 CG GLN A 394 -1.710 -3.013 -9.126 1.00 0.00 C ATOM 467 CD GLN A 394 -0.771 -4.198 -8.902 1.00 0.00 C ATOM 468 OE1 GLN A 394 -0.947 -5.240 -9.500 1.00 0.00 O ATOM 469 NE2 GLN A 394 0.233 -4.086 -8.071 1.00 0.00 N ATOM 0 H GLN A 394 -1.464 -3.870 -6.195 1.00 0.00 H new ATOM 0 HA GLN A 394 -2.179 -1.195 -7.256 1.00 0.00 H new ATOM 0 HB2 GLN A 394 -2.986 -4.108 -7.766 1.00 0.00 H new ATOM 0 HB3 GLN A 394 -3.790 -2.782 -8.583 1.00 0.00 H new ATOM 0 HG2 GLN A 394 -2.106 -3.034 -10.141 1.00 0.00 H new ATOM 0 HG3 GLN A 394 -1.165 -2.075 -9.015 1.00 0.00 H new ATOM 0 HE21 GLN A 394 0.383 -3.212 -7.567 1.00 0.00 H new ATOM 0 HE22 GLN A 394 0.866 -4.873 -7.927 1.00 0.00 H new ATOM 478 N HIS A 395 -4.151 -2.777 -5.148 1.00 0.00 N ATOM 479 CA HIS A 395 -5.420 -2.566 -4.358 1.00 0.00 C ATOM 480 C HIS A 395 -5.233 -1.487 -3.275 1.00 0.00 C ATOM 481 O HIS A 395 -6.161 -0.759 -2.971 1.00 0.00 O ATOM 482 CB HIS A 395 -5.755 -3.913 -3.698 1.00 0.00 C ATOM 483 CG HIS A 395 -6.265 -4.872 -4.738 1.00 0.00 C ATOM 484 ND1 HIS A 395 -7.340 -5.715 -4.502 1.00 0.00 N ATOM 485 CD2 HIS A 395 -5.861 -5.131 -6.024 1.00 0.00 C ATOM 486 CE1 HIS A 395 -7.545 -6.434 -5.621 1.00 0.00 C ATOM 487 NE2 HIS A 395 -6.671 -6.117 -6.579 1.00 0.00 N ATOM 0 H HIS A 395 -3.600 -3.593 -4.883 1.00 0.00 H new ATOM 0 HA HIS A 395 -6.221 -2.226 -5.014 1.00 0.00 H new ATOM 0 HB2 HIS A 395 -4.868 -4.323 -3.215 1.00 0.00 H new ATOM 0 HB3 HIS A 395 -6.505 -3.772 -2.920 1.00 0.00 H new ATOM 0 HD2 HIS A 395 -5.040 -4.644 -6.528 1.00 0.00 H new ATOM 0 HE1 HIS A 395 -8.322 -7.177 -5.731 1.00 0.00 H new ATOM 0 HE2 HIS A 395 -6.610 -6.513 -7.517 1.00 0.00 H new ATOM 496 N PHE A 396 -4.064 -1.376 -2.677 1.00 0.00 N ATOM 497 CA PHE A 396 -3.873 -0.342 -1.606 1.00 0.00 C ATOM 498 C PHE A 396 -2.568 0.442 -1.816 1.00 0.00 C ATOM 499 O PHE A 396 -1.562 -0.110 -2.220 1.00 0.00 O ATOM 500 CB PHE A 396 -3.793 -1.128 -0.291 1.00 0.00 C ATOM 501 CG PHE A 396 -5.019 -1.998 -0.115 1.00 0.00 C ATOM 502 CD1 PHE A 396 -5.046 -3.305 -0.673 1.00 0.00 C ATOM 503 CD2 PHE A 396 -6.138 -1.514 0.614 1.00 0.00 C ATOM 504 CE1 PHE A 396 -6.192 -4.127 -0.502 1.00 0.00 C ATOM 505 CE2 PHE A 396 -7.285 -2.336 0.783 1.00 0.00 C ATOM 506 CZ PHE A 396 -7.311 -3.642 0.226 1.00 0.00 C ATOM 0 H PHE A 396 -3.246 -1.949 -2.882 1.00 0.00 H new ATOM 0 HA PHE A 396 -4.686 0.384 -1.613 1.00 0.00 H new ATOM 0 HB2 PHE A 396 -2.897 -1.748 -0.286 1.00 0.00 H new ATOM 0 HB3 PHE A 396 -3.707 -0.437 0.547 1.00 0.00 H new ATOM 0 HD1 PHE A 396 -4.195 -3.673 -1.227 1.00 0.00 H new ATOM 0 HD2 PHE A 396 -6.117 -0.522 1.040 1.00 0.00 H new ATOM 0 HE1 PHE A 396 -6.212 -5.120 -0.925 1.00 0.00 H new ATOM 0 HE2 PHE A 396 -8.137 -1.967 1.335 1.00 0.00 H new ATOM 0 HZ PHE A 396 -8.182 -4.267 0.356 1.00 0.00 H new ATOM 516 N SER A 397 -2.580 1.728 -1.539 1.00 0.00 N ATOM 517 CA SER A 397 -1.347 2.555 -1.712 1.00 0.00 C ATOM 518 C SER A 397 -0.478 2.473 -0.459 1.00 0.00 C ATOM 519 O SER A 397 -0.901 1.971 0.566 1.00 0.00 O ATOM 520 CB SER A 397 -1.811 4.007 -1.918 1.00 0.00 C ATOM 521 OG SER A 397 -2.441 4.128 -3.185 1.00 0.00 O ATOM 0 H SER A 397 -3.395 2.238 -1.200 1.00 0.00 H new ATOM 0 HA SER A 397 -0.759 2.200 -2.558 1.00 0.00 H new ATOM 0 HB2 SER A 397 -2.503 4.294 -1.127 1.00 0.00 H new ATOM 0 HB3 SER A 397 -0.959 4.684 -1.857 1.00 0.00 H new ATOM 0 HG SER A 397 -2.575 5.076 -3.395 1.00 0.00 H new ATOM 527 N HIS A 398 0.735 2.966 -0.533 1.00 0.00 N ATOM 528 CA HIS A 398 1.629 2.927 0.653 1.00 0.00 C ATOM 529 C HIS A 398 2.496 4.187 0.694 1.00 0.00 C ATOM 530 O HIS A 398 2.696 4.820 -0.324 1.00 0.00 O ATOM 531 CB HIS A 398 2.508 1.685 0.471 1.00 0.00 C ATOM 532 CG HIS A 398 1.663 0.442 0.463 1.00 0.00 C ATOM 533 ND1 HIS A 398 1.219 -0.147 -0.713 1.00 0.00 N ATOM 534 CD2 HIS A 398 1.195 -0.355 1.479 1.00 0.00 C ATOM 535 CE1 HIS A 398 0.523 -1.250 -0.377 1.00 0.00 C ATOM 536 NE2 HIS A 398 0.478 -1.422 0.948 1.00 0.00 N ATOM 0 H HIS A 398 1.139 3.393 -1.367 1.00 0.00 H new ATOM 0 HA HIS A 398 1.065 2.886 1.585 1.00 0.00 H new ATOM 0 HB2 HIS A 398 3.065 1.760 -0.463 1.00 0.00 H new ATOM 0 HB3 HIS A 398 3.241 1.629 1.276 1.00 0.00 H new ATOM 0 HD1 HIS A 398 1.389 0.194 -1.659 1.00 0.00 H new ATOM 0 HD2 HIS A 398 1.359 -0.180 2.532 1.00 0.00 H new ATOM 0 HE1 HIS A 398 0.058 -1.914 -1.091 1.00 0.00 H new ATOM 544 N PRO A 399 3.008 4.513 1.859 1.00 0.00 N ATOM 545 CA PRO A 399 3.878 5.707 1.983 1.00 0.00 C ATOM 546 C PRO A 399 5.120 5.493 1.106 1.00 0.00 C ATOM 547 O PRO A 399 5.662 4.404 1.062 1.00 0.00 O ATOM 548 CB PRO A 399 4.204 5.757 3.481 1.00 0.00 C ATOM 549 CG PRO A 399 4.005 4.357 3.953 1.00 0.00 C ATOM 550 CD PRO A 399 2.858 3.817 3.144 1.00 0.00 C ATOM 0 HA PRO A 399 3.431 6.645 1.652 1.00 0.00 H new ATOM 0 HB2 PRO A 399 5.227 6.093 3.654 1.00 0.00 H new ATOM 0 HB3 PRO A 399 3.548 6.450 4.007 1.00 0.00 H new ATOM 0 HG2 PRO A 399 4.905 3.761 3.803 1.00 0.00 H new ATOM 0 HG3 PRO A 399 3.779 4.331 5.019 1.00 0.00 H new ATOM 0 HD2 PRO A 399 2.920 2.735 3.027 1.00 0.00 H new ATOM 0 HD3 PRO A 399 1.897 4.033 3.611 1.00 0.00 H new ATOM 558 N GLY A 400 5.556 6.499 0.380 1.00 0.00 N ATOM 559 CA GLY A 400 6.738 6.308 -0.516 1.00 0.00 C ATOM 560 C GLY A 400 6.284 6.090 -1.984 1.00 0.00 C ATOM 561 O GLY A 400 7.111 5.981 -2.870 1.00 0.00 O ATOM 0 H GLY A 400 5.147 7.434 0.371 1.00 0.00 H new ATOM 0 HA2 GLY A 400 7.390 7.180 -0.457 1.00 0.00 H new ATOM 0 HA3 GLY A 400 7.321 5.451 -0.179 1.00 0.00 H new ATOM 565 N ASP A 401 4.985 6.057 -2.262 1.00 0.00 N ATOM 566 CA ASP A 401 4.514 5.892 -3.655 1.00 0.00 C ATOM 567 C ASP A 401 3.653 7.103 -3.996 1.00 0.00 C ATOM 568 O ASP A 401 3.015 7.659 -3.121 1.00 0.00 O ATOM 569 CB ASP A 401 3.677 4.614 -3.648 1.00 0.00 C ATOM 570 CG ASP A 401 4.592 3.403 -3.837 1.00 0.00 C ATOM 571 OD1 ASP A 401 5.193 2.980 -2.863 1.00 0.00 O ATOM 572 OD2 ASP A 401 4.673 2.917 -4.954 1.00 0.00 O ATOM 0 H ASP A 401 4.244 6.139 -1.566 1.00 0.00 H new ATOM 0 HA ASP A 401 5.319 5.822 -4.387 1.00 0.00 H new ATOM 0 HB2 ASP A 401 3.133 4.528 -2.708 1.00 0.00 H new ATOM 0 HB3 ASP A 401 2.934 4.649 -4.444 1.00 0.00 H new ATOM 577 N SER A 402 3.590 7.514 -5.241 1.00 0.00 N ATOM 578 CA SER A 402 2.713 8.692 -5.570 1.00 0.00 C ATOM 579 C SER A 402 1.254 8.365 -5.199 1.00 0.00 C ATOM 580 O SER A 402 0.489 9.249 -4.859 1.00 0.00 O ATOM 581 CB SER A 402 2.837 8.937 -7.081 1.00 0.00 C ATOM 582 OG SER A 402 2.202 7.874 -7.782 1.00 0.00 O ATOM 0 H SER A 402 4.092 7.100 -6.027 1.00 0.00 H new ATOM 0 HA SER A 402 3.014 9.579 -5.013 1.00 0.00 H new ATOM 0 HB2 SER A 402 2.377 9.889 -7.346 1.00 0.00 H new ATOM 0 HB3 SER A 402 3.887 9.000 -7.366 1.00 0.00 H new ATOM 0 HG SER A 402 2.277 8.027 -8.747 1.00 0.00 H new ATOM 588 N ASP A 403 0.844 7.109 -5.302 1.00 0.00 N ATOM 589 CA ASP A 403 -0.585 6.762 -4.998 1.00 0.00 C ATOM 590 C ASP A 403 -0.924 6.909 -3.511 1.00 0.00 C ATOM 591 O ASP A 403 -2.087 6.840 -3.163 1.00 0.00 O ATOM 592 CB ASP A 403 -0.777 5.296 -5.426 1.00 0.00 C ATOM 593 CG ASP A 403 -0.637 5.181 -6.943 1.00 0.00 C ATOM 594 OD1 ASP A 403 0.386 5.603 -7.458 1.00 0.00 O ATOM 595 OD2 ASP A 403 -1.556 4.676 -7.565 1.00 0.00 O ATOM 0 H ASP A 403 1.433 6.324 -5.580 1.00 0.00 H new ATOM 0 HA ASP A 403 -1.246 7.444 -5.533 1.00 0.00 H new ATOM 0 HB2 ASP A 403 -0.038 4.663 -4.934 1.00 0.00 H new ATOM 0 HB3 ASP A 403 -1.759 4.941 -5.114 1.00 0.00 H new ATOM 600 N TYR A 404 0.048 7.084 -2.613 1.00 0.00 N ATOM 601 CA TYR A 404 -0.306 7.215 -1.144 1.00 0.00 C ATOM 602 C TYR A 404 -1.492 8.178 -0.967 1.00 0.00 C ATOM 603 O TYR A 404 -1.387 9.357 -1.252 1.00 0.00 O ATOM 604 CB TYR A 404 0.944 7.776 -0.442 1.00 0.00 C ATOM 605 CG TYR A 404 0.835 7.575 1.054 1.00 0.00 C ATOM 606 CD1 TYR A 404 0.480 6.303 1.583 1.00 0.00 C ATOM 607 CD2 TYR A 404 1.089 8.662 1.932 1.00 0.00 C ATOM 608 CE1 TYR A 404 0.378 6.122 2.989 1.00 0.00 C ATOM 609 CE2 TYR A 404 0.988 8.481 3.337 1.00 0.00 C ATOM 610 CZ TYR A 404 0.632 7.212 3.866 1.00 0.00 C ATOM 611 OH TYR A 404 0.531 7.037 5.232 1.00 0.00 O ATOM 0 H TYR A 404 1.043 7.140 -2.830 1.00 0.00 H new ATOM 0 HA TYR A 404 -0.598 6.254 -0.721 1.00 0.00 H new ATOM 0 HB2 TYR A 404 1.837 7.278 -0.820 1.00 0.00 H new ATOM 0 HB3 TYR A 404 1.052 8.837 -0.667 1.00 0.00 H new ATOM 0 HD1 TYR A 404 0.288 5.475 0.916 1.00 0.00 H new ATOM 0 HD2 TYR A 404 1.359 9.628 1.531 1.00 0.00 H new ATOM 0 HE1 TYR A 404 0.108 5.157 3.391 1.00 0.00 H new ATOM 0 HE2 TYR A 404 1.182 9.309 4.003 1.00 0.00 H new ATOM 0 HH TYR A 404 0.738 7.881 5.686 1.00 0.00 H new