USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=14 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 130:sc= 0.435 USER MOD Set 1.2: A 385 CYS SG : rot -70:sc= 0.81 USER MOD Set 1.3: A 392 HIS : no HE2:sc= 0.419 K(o=0.6,f=-0.085) USER MOD Set 1.4: A 398 HIS : no HE2:sc= -1.07 K(o=0.6,f=-1.1) USER MOD Set 2.1: A 380 MET CE :methyl -112:sc= -2.6! (180deg=-8.28!) USER MOD Set 2.2: A 381 TYR OH : rot -80:sc= 0.0104 USER MOD Set 2.3: A 386 TYR OH : rot 165:sc= 0.0102 USER MOD Single : A 375 LYS NZ :NH3+ 158:sc= -0.0553 (180deg=-0.193) USER MOD Single : A 377 THR OG1 : rot 180:sc= 0 USER MOD Single : A 378 SER OG : rot 180:sc= 0 USER MOD Single : A 384 ASN : amide:sc= -0.122 X(o=-0.12,f=0) USER MOD Single : A 388 LYS NZ :NH3+ 177:sc=-0.000379 (180deg=-0.0141) USER MOD Single : A 389 ASN : amide:sc= -0.227 K(o=-0.23,f=-2.9!) USER MOD Single : A 394 GLN : amide:sc= -0.61 K(o=-0.61,f=-2.9!) USER MOD Single : A 395 HIS : no HD1:sc= -1.91 K(o=-1.9,f=-2.6!) USER MOD Single : A 397 SER OG : rot 170:sc= -3.02! USER MOD Single : A 402 SER OG : rot 180:sc= 0.144 USER MOD Single : A 404 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N VAL A 374 -3.943 6.221 -10.946 1.00 0.00 N ATOM 138 CA VAL A 374 -5.106 6.643 -10.121 1.00 0.00 C ATOM 139 C VAL A 374 -4.682 6.796 -8.651 1.00 0.00 C ATOM 140 O VAL A 374 -3.666 6.262 -8.243 1.00 0.00 O ATOM 141 CB VAL A 374 -6.136 5.516 -10.279 1.00 0.00 C ATOM 142 CG1 VAL A 374 -5.580 4.200 -9.722 1.00 0.00 C ATOM 143 CG2 VAL A 374 -7.416 5.885 -9.524 1.00 0.00 C ATOM 0 HA VAL A 374 -5.511 7.605 -10.434 1.00 0.00 H new ATOM 0 HB VAL A 374 -6.354 5.387 -11.339 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -6.323 3.411 -9.842 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -4.673 3.930 -10.264 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -5.348 4.322 -8.664 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -8.148 5.085 -9.636 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -7.188 6.023 -8.467 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -7.825 6.810 -9.931 1.00 0.00 H new ATOM 153 N LYS A 375 -5.452 7.499 -7.853 1.00 0.00 N ATOM 154 CA LYS A 375 -5.075 7.646 -6.405 1.00 0.00 C ATOM 155 C LYS A 375 -5.569 6.418 -5.628 1.00 0.00 C ATOM 156 O LYS A 375 -6.657 6.419 -5.081 1.00 0.00 O ATOM 157 CB LYS A 375 -5.763 8.914 -5.885 1.00 0.00 C ATOM 158 CG LYS A 375 -4.973 9.460 -4.694 1.00 0.00 C ATOM 159 CD LYS A 375 -5.898 10.282 -3.798 1.00 0.00 C ATOM 160 CE LYS A 375 -5.855 11.748 -4.232 1.00 0.00 C ATOM 161 NZ LYS A 375 -7.005 11.905 -5.164 1.00 0.00 N ATOM 0 H LYS A 375 -6.312 7.971 -8.133 1.00 0.00 H new ATOM 0 HA LYS A 375 -3.995 7.721 -6.280 1.00 0.00 H new ATOM 0 HB2 LYS A 375 -5.818 9.663 -6.675 1.00 0.00 H new ATOM 0 HB3 LYS A 375 -6.787 8.690 -5.586 1.00 0.00 H new ATOM 0 HG2 LYS A 375 -4.537 8.638 -4.127 1.00 0.00 H new ATOM 0 HG3 LYS A 375 -4.147 10.078 -5.045 1.00 0.00 H new ATOM 0 HD2 LYS A 375 -6.917 9.902 -3.863 1.00 0.00 H new ATOM 0 HD3 LYS A 375 -5.589 10.190 -2.757 1.00 0.00 H new ATOM 0 HE2 LYS A 375 -5.946 12.416 -3.376 1.00 0.00 H new ATOM 0 HE3 LYS A 375 -4.912 11.987 -4.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 -7.277 12.908 -5.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 -6.732 11.572 -6.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 -7.811 11.345 -4.819 1.00 0.00 H new ATOM 175 N ARG A 376 -4.769 5.370 -5.569 1.00 0.00 N ATOM 176 CA ARG A 376 -5.206 4.155 -4.814 1.00 0.00 C ATOM 177 C ARG A 376 -5.405 4.520 -3.343 1.00 0.00 C ATOM 178 O ARG A 376 -4.776 5.430 -2.835 1.00 0.00 O ATOM 179 CB ARG A 376 -4.126 3.069 -4.975 1.00 0.00 C ATOM 180 CG ARG A 376 -4.649 1.952 -5.894 1.00 0.00 C ATOM 181 CD ARG A 376 -5.897 1.290 -5.262 1.00 0.00 C ATOM 182 NE ARG A 376 -7.109 1.878 -5.944 1.00 0.00 N ATOM 183 CZ ARG A 376 -8.297 1.863 -5.354 1.00 0.00 C ATOM 184 NH1 ARG A 376 -8.477 1.300 -4.180 1.00 0.00 N ATOM 185 NH2 ARG A 376 -9.324 2.404 -5.959 1.00 0.00 N ATOM 0 H ARG A 376 -3.849 5.309 -6.005 1.00 0.00 H new ATOM 0 HA ARG A 376 -6.152 3.776 -5.201 1.00 0.00 H new ATOM 0 HB2 ARG A 376 -3.219 3.504 -5.395 1.00 0.00 H new ATOM 0 HB3 ARG A 376 -3.861 2.658 -4.001 1.00 0.00 H new ATOM 0 HG2 ARG A 376 -4.900 2.362 -6.872 1.00 0.00 H new ATOM 0 HG3 ARG A 376 -3.871 1.205 -6.052 1.00 0.00 H new ATOM 0 HD2 ARG A 376 -5.868 0.209 -5.395 1.00 0.00 H new ATOM 0 HD3 ARG A 376 -5.930 1.478 -4.189 1.00 0.00 H new ATOM 0 HE ARG A 376 -7.013 2.292 -6.871 1.00 0.00 H new ATOM 0 HH11 ARG A 376 -7.692 0.860 -3.700 1.00 0.00 H new ATOM 0 HH12 ARG A 376 -9.402 1.303 -3.749 1.00 0.00 H new ATOM 0 HH21 ARG A 376 -9.207 2.833 -6.877 1.00 0.00 H new ATOM 0 HH22 ARG A 376 -10.241 2.397 -5.512 1.00 0.00 H new ATOM 199 N THR A 377 -6.291 3.833 -2.663 1.00 0.00 N ATOM 200 CA THR A 377 -6.540 4.168 -1.230 1.00 0.00 C ATOM 201 C THR A 377 -5.341 3.729 -0.387 1.00 0.00 C ATOM 202 O THR A 377 -4.767 2.688 -0.633 1.00 0.00 O ATOM 203 CB THR A 377 -7.834 3.420 -0.839 1.00 0.00 C ATOM 204 OG1 THR A 377 -8.325 3.933 0.391 1.00 0.00 O ATOM 205 CG2 THR A 377 -7.577 1.914 -0.702 1.00 0.00 C ATOM 0 H THR A 377 -6.846 3.063 -3.035 1.00 0.00 H new ATOM 0 HA THR A 377 -6.661 5.238 -1.062 1.00 0.00 H new ATOM 0 HB THR A 377 -8.573 3.573 -1.626 1.00 0.00 H new ATOM 0 HG1 THR A 377 -9.147 3.460 0.638 1.00 0.00 H new ATOM 0 HG21 THR A 377 -8.503 1.410 -0.426 1.00 0.00 H new ATOM 0 HG22 THR A 377 -7.218 1.518 -1.652 1.00 0.00 H new ATOM 0 HG23 THR A 377 -6.827 1.742 0.070 1.00 0.00 H new ATOM 213 N SER A 378 -4.965 4.503 0.610 1.00 0.00 N ATOM 214 CA SER A 378 -3.795 4.091 1.464 1.00 0.00 C ATOM 215 C SER A 378 -4.058 2.678 1.996 1.00 0.00 C ATOM 216 O SER A 378 -5.198 2.255 2.053 1.00 0.00 O ATOM 217 CB SER A 378 -3.701 5.098 2.618 1.00 0.00 C ATOM 218 OG SER A 378 -3.246 4.433 3.789 1.00 0.00 O ATOM 0 H SER A 378 -5.407 5.386 0.867 1.00 0.00 H new ATOM 0 HA SER A 378 -2.860 4.083 0.903 1.00 0.00 H new ATOM 0 HB2 SER A 378 -3.017 5.905 2.356 1.00 0.00 H new ATOM 0 HB3 SER A 378 -4.675 5.552 2.800 1.00 0.00 H new ATOM 0 HG SER A 378 -3.184 5.075 4.527 1.00 0.00 H new ATOM 224 N CYS A 379 -3.048 1.937 2.376 1.00 0.00 N ATOM 225 CA CYS A 379 -3.312 0.544 2.887 1.00 0.00 C ATOM 226 C CYS A 379 -3.728 0.573 4.370 1.00 0.00 C ATOM 227 O CYS A 379 -3.382 1.483 5.099 1.00 0.00 O ATOM 228 CB CYS A 379 -1.993 -0.221 2.714 1.00 0.00 C ATOM 229 SG CYS A 379 -2.235 -1.970 3.097 1.00 0.00 S ATOM 0 H CYS A 379 -2.069 2.222 2.358 1.00 0.00 H new ATOM 0 HA CYS A 379 -4.128 0.070 2.342 1.00 0.00 H new ATOM 0 HB2 CYS A 379 -1.631 -0.111 1.692 1.00 0.00 H new ATOM 0 HB3 CYS A 379 -1.230 0.201 3.369 1.00 0.00 H new ATOM 0 HG CYS A 379 -1.753 -2.696 2.132 1.00 0.00 H new ATOM 234 N MET A 380 -4.467 -0.424 4.820 1.00 0.00 N ATOM 235 CA MET A 380 -4.904 -0.452 6.267 1.00 0.00 C ATOM 236 C MET A 380 -3.695 -0.337 7.225 1.00 0.00 C ATOM 237 O MET A 380 -3.830 0.171 8.323 1.00 0.00 O ATOM 238 CB MET A 380 -5.626 -1.800 6.482 1.00 0.00 C ATOM 239 CG MET A 380 -4.661 -2.965 6.220 1.00 0.00 C ATOM 240 SD MET A 380 -5.403 -4.514 6.791 1.00 0.00 S ATOM 241 CE MET A 380 -4.705 -5.578 5.505 1.00 0.00 C ATOM 0 H MET A 380 -4.785 -1.212 4.256 1.00 0.00 H new ATOM 0 HA MET A 380 -5.558 0.393 6.482 1.00 0.00 H new ATOM 0 HB2 MET A 380 -6.009 -1.857 7.501 1.00 0.00 H new ATOM 0 HB3 MET A 380 -6.484 -1.872 5.814 1.00 0.00 H new ATOM 0 HG2 MET A 380 -4.435 -3.030 5.156 1.00 0.00 H new ATOM 0 HG3 MET A 380 -3.717 -2.791 6.736 1.00 0.00 H new ATOM 0 HE1 MET A 380 -5.504 -5.933 4.854 1.00 0.00 H new ATOM 0 HE2 MET A 380 -3.982 -5.012 4.917 1.00 0.00 H new ATOM 0 HE3 MET A 380 -4.208 -6.431 5.968 1.00 0.00 H new ATOM 251 N TYR A 381 -2.521 -0.796 6.828 1.00 0.00 N ATOM 252 CA TYR A 381 -1.333 -0.690 7.745 1.00 0.00 C ATOM 253 C TYR A 381 -0.692 0.709 7.654 1.00 0.00 C ATOM 254 O TYR A 381 -0.110 1.180 8.614 1.00 0.00 O ATOM 255 CB TYR A 381 -0.343 -1.770 7.291 1.00 0.00 C ATOM 256 CG TYR A 381 -0.959 -3.132 7.504 1.00 0.00 C ATOM 257 CD1 TYR A 381 -1.179 -3.614 8.822 1.00 0.00 C ATOM 258 CD2 TYR A 381 -1.315 -3.932 6.385 1.00 0.00 C ATOM 259 CE1 TYR A 381 -1.757 -4.897 9.021 1.00 0.00 C ATOM 260 CE2 TYR A 381 -1.892 -5.216 6.584 1.00 0.00 C ATOM 261 CZ TYR A 381 -2.113 -5.698 7.902 1.00 0.00 C ATOM 262 OH TYR A 381 -2.672 -6.943 8.096 1.00 0.00 O ATOM 0 H TYR A 381 -2.338 -1.232 5.924 1.00 0.00 H new ATOM 0 HA TYR A 381 -1.626 -0.833 8.785 1.00 0.00 H new ATOM 0 HB2 TYR A 381 -0.093 -1.632 6.239 1.00 0.00 H new ATOM 0 HB3 TYR A 381 0.587 -1.687 7.853 1.00 0.00 H new ATOM 0 HD1 TYR A 381 -0.907 -3.006 9.672 1.00 0.00 H new ATOM 0 HD2 TYR A 381 -1.147 -3.565 5.383 1.00 0.00 H new ATOM 0 HE1 TYR A 381 -1.926 -5.264 10.023 1.00 0.00 H new ATOM 0 HE2 TYR A 381 -2.162 -5.825 5.734 1.00 0.00 H new ATOM 0 HH TYR A 381 -1.966 -7.589 8.310 1.00 0.00 H new ATOM 272 N GLY A 382 -0.787 1.380 6.521 1.00 0.00 N ATOM 273 CA GLY A 382 -0.178 2.738 6.409 1.00 0.00 C ATOM 274 C GLY A 382 1.352 2.612 6.356 1.00 0.00 C ATOM 275 O GLY A 382 1.921 2.417 5.302 1.00 0.00 O ATOM 0 H GLY A 382 -1.257 1.043 5.681 1.00 0.00 H new ATOM 0 HA2 GLY A 382 -0.543 3.239 5.512 1.00 0.00 H new ATOM 0 HA3 GLY A 382 -0.473 3.352 7.260 1.00 0.00 H new ATOM 279 N ALA A 383 2.023 2.713 7.485 1.00 0.00 N ATOM 280 CA ALA A 383 3.520 2.591 7.477 1.00 0.00 C ATOM 281 C ALA A 383 4.003 1.217 7.990 1.00 0.00 C ATOM 282 O ALA A 383 5.199 0.980 8.044 1.00 0.00 O ATOM 283 CB ALA A 383 4.026 3.705 8.401 1.00 0.00 C ATOM 0 H ALA A 383 1.604 2.873 8.401 1.00 0.00 H new ATOM 0 HA ALA A 383 3.903 2.680 6.460 1.00 0.00 H new ATOM 0 HB1 ALA A 383 5.115 3.676 8.443 1.00 0.00 H new ATOM 0 HB2 ALA A 383 3.703 4.672 8.015 1.00 0.00 H new ATOM 0 HB3 ALA A 383 3.620 3.560 9.402 1.00 0.00 H new ATOM 289 N ASN A 384 3.122 0.307 8.379 1.00 0.00 N ATOM 290 CA ASN A 384 3.606 -1.014 8.887 1.00 0.00 C ATOM 291 C ASN A 384 3.059 -2.199 8.065 1.00 0.00 C ATOM 292 O ASN A 384 2.965 -3.293 8.582 1.00 0.00 O ATOM 293 CB ASN A 384 3.090 -1.093 10.326 1.00 0.00 C ATOM 294 CG ASN A 384 3.672 0.063 11.151 1.00 0.00 C ATOM 295 OD1 ASN A 384 4.705 -0.084 11.772 1.00 0.00 O ATOM 296 ND2 ASN A 384 3.053 1.219 11.186 1.00 0.00 N ATOM 0 H ASN A 384 2.109 0.427 8.364 1.00 0.00 H new ATOM 0 HA ASN A 384 4.692 -1.082 8.815 1.00 0.00 H new ATOM 0 HB2 ASN A 384 2.001 -1.046 10.335 1.00 0.00 H new ATOM 0 HB3 ASN A 384 3.371 -2.047 10.771 1.00 0.00 H new ATOM 0 HD21 ASN A 384 3.440 1.988 11.733 1.00 0.00 H new ATOM 0 HD22 ASN A 384 2.185 1.349 10.666 1.00 0.00 H new ATOM 303 N CYS A 385 2.679 -2.007 6.810 1.00 0.00 N ATOM 304 CA CYS A 385 2.131 -3.168 6.000 1.00 0.00 C ATOM 305 C CYS A 385 3.176 -4.301 5.899 1.00 0.00 C ATOM 306 O CYS A 385 3.885 -4.402 4.917 1.00 0.00 O ATOM 307 CB CYS A 385 1.818 -2.610 4.597 1.00 0.00 C ATOM 308 SG CYS A 385 0.991 -3.876 3.598 1.00 0.00 S ATOM 0 H CYS A 385 2.722 -1.115 6.318 1.00 0.00 H new ATOM 0 HA CYS A 385 1.242 -3.587 6.471 1.00 0.00 H new ATOM 0 HB2 CYS A 385 1.183 -1.728 4.681 1.00 0.00 H new ATOM 0 HB3 CYS A 385 2.740 -2.294 4.108 1.00 0.00 H new ATOM 0 HG CYS A 385 1.838 -4.816 3.301 1.00 0.00 H new ATOM 313 N TYR A 386 3.285 -5.143 6.910 1.00 0.00 N ATOM 314 CA TYR A 386 4.306 -6.256 6.861 1.00 0.00 C ATOM 315 C TYR A 386 4.037 -7.228 5.691 1.00 0.00 C ATOM 316 O TYR A 386 4.951 -7.877 5.217 1.00 0.00 O ATOM 317 CB TYR A 386 4.225 -7.000 8.215 1.00 0.00 C ATOM 318 CG TYR A 386 2.880 -7.681 8.371 1.00 0.00 C ATOM 319 CD1 TYR A 386 2.638 -8.924 7.726 1.00 0.00 C ATOM 320 CD2 TYR A 386 1.862 -7.081 9.162 1.00 0.00 C ATOM 321 CE1 TYR A 386 1.380 -9.567 7.870 1.00 0.00 C ATOM 322 CE2 TYR A 386 0.603 -7.726 9.307 1.00 0.00 C ATOM 323 CZ TYR A 386 0.362 -8.968 8.661 1.00 0.00 C ATOM 324 OH TYR A 386 -0.863 -9.594 8.803 1.00 0.00 O ATOM 0 H TYR A 386 2.719 -5.110 7.758 1.00 0.00 H new ATOM 0 HA TYR A 386 5.301 -5.844 6.695 1.00 0.00 H new ATOM 0 HB2 TYR A 386 5.023 -7.740 8.277 1.00 0.00 H new ATOM 0 HB3 TYR A 386 4.379 -6.296 9.033 1.00 0.00 H new ATOM 0 HD1 TYR A 386 3.411 -9.380 7.126 1.00 0.00 H new ATOM 0 HD2 TYR A 386 2.045 -6.136 9.652 1.00 0.00 H new ATOM 0 HE1 TYR A 386 1.197 -10.511 7.379 1.00 0.00 H new ATOM 0 HE2 TYR A 386 -0.170 -7.271 9.909 1.00 0.00 H new ATOM 0 HH TYR A 386 -1.352 -9.190 9.550 1.00 0.00 H new ATOM 334 N ARG A 387 2.808 -7.345 5.219 1.00 0.00 N ATOM 335 CA ARG A 387 2.545 -8.294 4.081 1.00 0.00 C ATOM 336 C ARG A 387 2.775 -7.585 2.737 1.00 0.00 C ATOM 337 O ARG A 387 2.731 -6.371 2.660 1.00 0.00 O ATOM 338 CB ARG A 387 1.081 -8.769 4.222 1.00 0.00 C ATOM 339 CG ARG A 387 0.101 -7.602 4.038 1.00 0.00 C ATOM 340 CD ARG A 387 -1.270 -8.149 3.606 1.00 0.00 C ATOM 341 NE ARG A 387 -1.707 -9.114 4.680 1.00 0.00 N ATOM 342 CZ ARG A 387 -2.576 -10.081 4.419 1.00 0.00 C ATOM 343 NH1 ARG A 387 -3.119 -10.217 3.230 1.00 0.00 N ATOM 344 NH2 ARG A 387 -2.921 -10.914 5.367 1.00 0.00 N ATOM 0 H ARG A 387 1.994 -6.836 5.565 1.00 0.00 H new ATOM 0 HA ARG A 387 3.222 -9.147 4.110 1.00 0.00 H new ATOM 0 HB2 ARG A 387 0.874 -9.542 3.482 1.00 0.00 H new ATOM 0 HB3 ARG A 387 0.935 -9.220 5.204 1.00 0.00 H new ATOM 0 HG2 ARG A 387 0.005 -7.043 4.969 1.00 0.00 H new ATOM 0 HG3 ARG A 387 0.481 -6.909 3.288 1.00 0.00 H new ATOM 0 HD2 ARG A 387 -1.992 -7.340 3.495 1.00 0.00 H new ATOM 0 HD3 ARG A 387 -1.201 -8.650 2.640 1.00 0.00 H new ATOM 0 HE ARG A 387 -1.328 -9.021 5.622 1.00 0.00 H new ATOM 0 HH11 ARG A 387 -2.875 -9.570 2.481 1.00 0.00 H new ATOM 0 HH12 ARG A 387 -3.785 -10.970 3.057 1.00 0.00 H new ATOM 0 HH21 ARG A 387 -2.522 -10.818 6.301 1.00 0.00 H new ATOM 0 HH22 ARG A 387 -3.589 -11.660 5.172 1.00 0.00 H new ATOM 358 N LYS A 388 3.028 -8.328 1.678 1.00 0.00 N ATOM 359 CA LYS A 388 3.265 -7.677 0.352 1.00 0.00 C ATOM 360 C LYS A 388 2.968 -8.655 -0.802 1.00 0.00 C ATOM 361 O LYS A 388 3.531 -9.732 -0.864 1.00 0.00 O ATOM 362 CB LYS A 388 4.748 -7.279 0.365 1.00 0.00 C ATOM 363 CG LYS A 388 5.632 -8.524 0.513 1.00 0.00 C ATOM 364 CD LYS A 388 6.861 -8.183 1.359 1.00 0.00 C ATOM 365 CE LYS A 388 8.005 -7.737 0.445 1.00 0.00 C ATOM 366 NZ LYS A 388 7.953 -6.249 0.462 1.00 0.00 N ATOM 0 H LYS A 388 3.079 -9.347 1.679 1.00 0.00 H new ATOM 0 HA LYS A 388 2.613 -6.817 0.197 1.00 0.00 H new ATOM 0 HB2 LYS A 388 4.999 -6.754 -0.557 1.00 0.00 H new ATOM 0 HB3 LYS A 388 4.939 -6.589 1.187 1.00 0.00 H new ATOM 0 HG2 LYS A 388 5.067 -9.330 0.982 1.00 0.00 H new ATOM 0 HG3 LYS A 388 5.942 -8.881 -0.469 1.00 0.00 H new ATOM 0 HD2 LYS A 388 6.619 -7.391 2.068 1.00 0.00 H new ATOM 0 HD3 LYS A 388 7.166 -9.052 1.943 1.00 0.00 H new ATOM 0 HE2 LYS A 388 8.966 -8.103 0.808 1.00 0.00 H new ATOM 0 HE3 LYS A 388 7.877 -8.125 -0.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 388 8.739 -5.868 -0.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 388 7.050 -5.929 0.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 388 8.034 -5.910 1.442 1.00 0.00 H new ATOM 380 N ASN A 389 2.091 -8.288 -1.714 1.00 0.00 N ATOM 381 CA ASN A 389 1.772 -9.198 -2.854 1.00 0.00 C ATOM 382 C ASN A 389 1.969 -8.453 -4.181 1.00 0.00 C ATOM 383 O ASN A 389 2.088 -7.245 -4.190 1.00 0.00 O ATOM 384 CB ASN A 389 0.296 -9.565 -2.671 1.00 0.00 C ATOM 385 CG ASN A 389 0.170 -10.943 -2.007 1.00 0.00 C ATOM 386 OD1 ASN A 389 1.118 -11.703 -1.971 1.00 0.00 O ATOM 387 ND2 ASN A 389 -0.972 -11.307 -1.477 1.00 0.00 N ATOM 0 H ASN A 389 1.588 -7.401 -1.713 1.00 0.00 H new ATOM 0 HA ASN A 389 2.413 -10.080 -2.873 1.00 0.00 H new ATOM 0 HB2 ASN A 389 -0.200 -8.812 -2.059 1.00 0.00 H new ATOM 0 HB3 ASN A 389 -0.207 -9.572 -3.638 1.00 0.00 H new ATOM 0 HD21 ASN A 389 -1.061 -12.223 -1.038 1.00 0.00 H new ATOM 0 HD22 ASN A 389 -1.771 -10.674 -1.504 1.00 0.00 H new ATOM 394 N PRO A 390 1.985 -9.190 -5.269 1.00 0.00 N ATOM 395 CA PRO A 390 2.158 -8.551 -6.597 1.00 0.00 C ATOM 396 C PRO A 390 0.888 -7.765 -6.981 1.00 0.00 C ATOM 397 O PRO A 390 0.971 -6.747 -7.624 1.00 0.00 O ATOM 398 CB PRO A 390 2.386 -9.731 -7.539 1.00 0.00 C ATOM 399 CG PRO A 390 1.746 -10.899 -6.861 1.00 0.00 C ATOM 400 CD PRO A 390 1.844 -10.653 -5.378 1.00 0.00 C ATOM 0 HA PRO A 390 2.977 -7.832 -6.627 1.00 0.00 H new ATOM 0 HB2 PRO A 390 1.938 -9.548 -8.516 1.00 0.00 H new ATOM 0 HB3 PRO A 390 3.449 -9.905 -7.703 1.00 0.00 H new ATOM 0 HG2 PRO A 390 0.705 -11.000 -7.167 1.00 0.00 H new ATOM 0 HG3 PRO A 390 2.250 -11.827 -7.133 1.00 0.00 H new ATOM 0 HD2 PRO A 390 0.956 -11.009 -4.855 1.00 0.00 H new ATOM 0 HD3 PRO A 390 2.699 -11.170 -4.943 1.00 0.00 H new ATOM 408 N VAL A 391 -0.282 -8.229 -6.586 1.00 0.00 N ATOM 409 CA VAL A 391 -1.554 -7.496 -6.917 1.00 0.00 C ATOM 410 C VAL A 391 -2.001 -6.582 -5.748 1.00 0.00 C ATOM 411 O VAL A 391 -2.708 -5.614 -5.959 1.00 0.00 O ATOM 412 CB VAL A 391 -2.604 -8.587 -7.175 1.00 0.00 C ATOM 413 CG1 VAL A 391 -3.944 -7.953 -7.566 1.00 0.00 C ATOM 414 CG2 VAL A 391 -2.134 -9.508 -8.308 1.00 0.00 C ATOM 0 H VAL A 391 -0.410 -9.086 -6.047 1.00 0.00 H new ATOM 0 HA VAL A 391 -1.418 -6.845 -7.781 1.00 0.00 H new ATOM 0 HB VAL A 391 -2.732 -9.166 -6.261 1.00 0.00 H new ATOM 0 HG11 VAL A 391 -4.679 -8.738 -7.746 1.00 0.00 H new ATOM 0 HG12 VAL A 391 -4.291 -7.309 -6.758 1.00 0.00 H new ATOM 0 HG13 VAL A 391 -3.816 -7.361 -8.472 1.00 0.00 H new ATOM 0 HG21 VAL A 391 -2.884 -10.279 -8.485 1.00 0.00 H new ATOM 0 HG22 VAL A 391 -1.993 -8.924 -9.217 1.00 0.00 H new ATOM 0 HG23 VAL A 391 -1.191 -9.977 -8.028 1.00 0.00 H new ATOM 424 N HIS A 392 -1.608 -6.874 -4.517 1.00 0.00 N ATOM 425 CA HIS A 392 -2.036 -6.011 -3.353 1.00 0.00 C ATOM 426 C HIS A 392 -1.527 -4.573 -3.549 1.00 0.00 C ATOM 427 O HIS A 392 -2.236 -3.624 -3.270 1.00 0.00 O ATOM 428 CB HIS A 392 -1.412 -6.666 -2.100 1.00 0.00 C ATOM 429 CG HIS A 392 -1.546 -5.777 -0.894 1.00 0.00 C ATOM 430 ND1 HIS A 392 -2.621 -5.858 -0.025 1.00 0.00 N ATOM 431 CD2 HIS A 392 -0.721 -4.810 -0.389 1.00 0.00 C ATOM 432 CE1 HIS A 392 -2.412 -4.963 0.957 1.00 0.00 C ATOM 433 NE2 HIS A 392 -1.266 -4.296 0.784 1.00 0.00 N ATOM 0 H HIS A 392 -1.014 -7.666 -4.271 1.00 0.00 H new ATOM 0 HA HIS A 392 -3.120 -5.947 -3.260 1.00 0.00 H new ATOM 0 HB2 HIS A 392 -1.899 -7.622 -1.906 1.00 0.00 H new ATOM 0 HB3 HIS A 392 -0.358 -6.877 -2.284 1.00 0.00 H new ATOM 0 HD1 HIS A 392 -3.423 -6.481 -0.113 1.00 0.00 H new ATOM 0 HD2 HIS A 392 0.211 -4.493 -0.833 1.00 0.00 H new ATOM 0 HE1 HIS A 392 -3.087 -4.803 1.784 1.00 0.00 H new ATOM 441 N PHE A 393 -0.322 -4.398 -4.058 1.00 0.00 N ATOM 442 CA PHE A 393 0.187 -2.997 -4.297 1.00 0.00 C ATOM 443 C PHE A 393 -0.795 -2.241 -5.211 1.00 0.00 C ATOM 444 O PHE A 393 -0.908 -1.031 -5.133 1.00 0.00 O ATOM 445 CB PHE A 393 1.553 -3.128 -4.991 1.00 0.00 C ATOM 446 CG PHE A 393 2.636 -3.265 -3.949 1.00 0.00 C ATOM 447 CD1 PHE A 393 2.922 -2.182 -3.073 1.00 0.00 C ATOM 448 CD2 PHE A 393 3.369 -4.476 -3.844 1.00 0.00 C ATOM 449 CE1 PHE A 393 3.940 -2.312 -2.092 1.00 0.00 C ATOM 450 CE2 PHE A 393 4.389 -4.607 -2.862 1.00 0.00 C ATOM 451 CZ PHE A 393 4.674 -3.525 -1.986 1.00 0.00 C ATOM 0 H PHE A 393 0.321 -5.148 -4.314 1.00 0.00 H new ATOM 0 HA PHE A 393 0.278 -2.446 -3.361 1.00 0.00 H new ATOM 0 HB2 PHE A 393 1.556 -3.996 -5.650 1.00 0.00 H new ATOM 0 HB3 PHE A 393 1.742 -2.254 -5.614 1.00 0.00 H new ATOM 0 HD1 PHE A 393 2.365 -1.260 -3.154 1.00 0.00 H new ATOM 0 HD2 PHE A 393 3.152 -5.298 -4.510 1.00 0.00 H new ATOM 0 HE1 PHE A 393 4.157 -1.490 -1.426 1.00 0.00 H new ATOM 0 HE2 PHE A 393 4.947 -5.528 -2.782 1.00 0.00 H new ATOM 0 HZ PHE A 393 5.448 -3.624 -1.240 1.00 0.00 H new ATOM 461 N GLN A 394 -1.510 -2.944 -6.073 1.00 0.00 N ATOM 462 CA GLN A 394 -2.480 -2.233 -6.975 1.00 0.00 C ATOM 463 C GLN A 394 -3.780 -1.915 -6.225 1.00 0.00 C ATOM 464 O GLN A 394 -4.422 -0.929 -6.516 1.00 0.00 O ATOM 465 CB GLN A 394 -2.774 -3.176 -8.151 1.00 0.00 C ATOM 466 CG GLN A 394 -1.585 -3.186 -9.114 1.00 0.00 C ATOM 467 CD GLN A 394 -0.724 -4.418 -8.833 1.00 0.00 C ATOM 468 OE1 GLN A 394 -0.937 -5.459 -9.421 1.00 0.00 O ATOM 469 NE2 GLN A 394 0.251 -4.347 -7.964 1.00 0.00 N ATOM 0 H GLN A 394 -1.464 -3.957 -6.187 1.00 0.00 H new ATOM 0 HA GLN A 394 -2.058 -1.290 -7.322 1.00 0.00 H new ATOM 0 HB2 GLN A 394 -2.964 -4.184 -7.783 1.00 0.00 H new ATOM 0 HB3 GLN A 394 -3.674 -2.852 -8.673 1.00 0.00 H new ATOM 0 HG2 GLN A 394 -1.937 -3.200 -10.146 1.00 0.00 H new ATOM 0 HG3 GLN A 394 -0.994 -2.278 -8.991 1.00 0.00 H new ATOM 0 HE21 GLN A 394 0.431 -3.473 -7.470 1.00 0.00 H new ATOM 0 HE22 GLN A 394 0.832 -5.165 -7.781 1.00 0.00 H new ATOM 478 N HIS A 395 -4.190 -2.746 -5.282 1.00 0.00 N ATOM 479 CA HIS A 395 -5.479 -2.466 -4.548 1.00 0.00 C ATOM 480 C HIS A 395 -5.292 -1.378 -3.475 1.00 0.00 C ATOM 481 O HIS A 395 -6.192 -0.598 -3.228 1.00 0.00 O ATOM 482 CB HIS A 395 -5.897 -3.786 -3.879 1.00 0.00 C ATOM 483 CG HIS A 395 -6.183 -4.823 -4.930 1.00 0.00 C ATOM 484 ND1 HIS A 395 -6.899 -5.976 -4.651 1.00 0.00 N ATOM 485 CD2 HIS A 395 -5.854 -4.898 -6.261 1.00 0.00 C ATOM 486 CE1 HIS A 395 -6.976 -6.691 -5.790 1.00 0.00 C ATOM 487 NE2 HIS A 395 -6.356 -6.079 -6.801 1.00 0.00 N ATOM 0 H HIS A 395 -3.698 -3.591 -4.993 1.00 0.00 H new ATOM 0 HA HIS A 395 -6.236 -2.103 -5.243 1.00 0.00 H new ATOM 0 HB2 HIS A 395 -5.105 -4.135 -3.217 1.00 0.00 H new ATOM 0 HB3 HIS A 395 -6.781 -3.627 -3.262 1.00 0.00 H new ATOM 0 HD2 HIS A 395 -5.292 -4.154 -6.806 1.00 0.00 H new ATOM 0 HE1 HIS A 395 -7.478 -7.643 -5.875 1.00 0.00 H new ATOM 0 HE2 HIS A 395 -6.269 -6.406 -7.763 1.00 0.00 H new ATOM 496 N PHE A 396 -4.149 -1.324 -2.820 1.00 0.00 N ATOM 497 CA PHE A 396 -3.951 -0.288 -1.755 1.00 0.00 C ATOM 498 C PHE A 396 -2.626 0.460 -1.964 1.00 0.00 C ATOM 499 O PHE A 396 -1.640 -0.121 -2.378 1.00 0.00 O ATOM 500 CB PHE A 396 -3.895 -1.066 -0.435 1.00 0.00 C ATOM 501 CG PHE A 396 -5.132 -1.923 -0.268 1.00 0.00 C ATOM 502 CD1 PHE A 396 -5.159 -3.240 -0.803 1.00 0.00 C ATOM 503 CD2 PHE A 396 -6.263 -1.417 0.427 1.00 0.00 C ATOM 504 CE1 PHE A 396 -6.315 -4.049 -0.644 1.00 0.00 C ATOM 505 CE2 PHE A 396 -7.421 -2.226 0.586 1.00 0.00 C ATOM 506 CZ PHE A 396 -7.447 -3.543 0.051 1.00 0.00 C ATOM 0 H PHE A 396 -3.356 -1.946 -2.977 1.00 0.00 H new ATOM 0 HA PHE A 396 -4.750 0.453 -1.770 1.00 0.00 H new ATOM 0 HB2 PHE A 396 -3.005 -1.695 -0.415 1.00 0.00 H new ATOM 0 HB3 PHE A 396 -3.813 -0.370 0.400 1.00 0.00 H new ATOM 0 HD1 PHE A 396 -4.299 -3.625 -1.331 1.00 0.00 H new ATOM 0 HD2 PHE A 396 -6.243 -0.417 0.835 1.00 0.00 H new ATOM 0 HE1 PHE A 396 -6.334 -5.049 -1.051 1.00 0.00 H new ATOM 0 HE2 PHE A 396 -8.281 -1.840 1.113 1.00 0.00 H new ATOM 0 HZ PHE A 396 -8.326 -4.158 0.173 1.00 0.00 H new ATOM 516 N SER A 397 -2.590 1.744 -1.666 1.00 0.00 N ATOM 517 CA SER A 397 -1.320 2.514 -1.838 1.00 0.00 C ATOM 518 C SER A 397 -0.511 2.490 -0.537 1.00 0.00 C ATOM 519 O SER A 397 -0.984 2.024 0.482 1.00 0.00 O ATOM 520 CB SER A 397 -1.722 3.953 -2.196 1.00 0.00 C ATOM 521 OG SER A 397 -2.088 4.009 -3.568 1.00 0.00 O ATOM 0 H SER A 397 -3.381 2.283 -1.314 1.00 0.00 H new ATOM 0 HA SER A 397 -0.697 2.080 -2.620 1.00 0.00 H new ATOM 0 HB2 SER A 397 -2.555 4.276 -1.572 1.00 0.00 H new ATOM 0 HB3 SER A 397 -0.894 4.634 -2.000 1.00 0.00 H new ATOM 0 HG SER A 397 -2.496 4.879 -3.762 1.00 0.00 H new ATOM 527 N HIS A 398 0.710 2.974 -0.568 1.00 0.00 N ATOM 528 CA HIS A 398 1.552 2.964 0.661 1.00 0.00 C ATOM 529 C HIS A 398 2.409 4.234 0.714 1.00 0.00 C ATOM 530 O HIS A 398 2.644 4.851 -0.305 1.00 0.00 O ATOM 531 CB HIS A 398 2.446 1.727 0.523 1.00 0.00 C ATOM 532 CG HIS A 398 1.607 0.476 0.486 1.00 0.00 C ATOM 533 ND1 HIS A 398 1.199 -0.109 -0.705 1.00 0.00 N ATOM 534 CD2 HIS A 398 1.117 -0.328 1.485 1.00 0.00 C ATOM 535 CE1 HIS A 398 0.500 -1.219 -0.395 1.00 0.00 C ATOM 536 NE2 HIS A 398 0.421 -1.399 0.929 1.00 0.00 N ATOM 0 H HIS A 398 1.155 3.374 -1.394 1.00 0.00 H new ATOM 0 HA HIS A 398 0.955 2.935 1.572 1.00 0.00 H new ATOM 0 HB2 HIS A 398 3.042 1.800 -0.387 1.00 0.00 H new ATOM 0 HB3 HIS A 398 3.144 1.680 1.358 1.00 0.00 H new ATOM 0 HD1 HIS A 398 1.393 0.238 -1.644 1.00 0.00 H new ATOM 0 HD2 HIS A 398 1.251 -0.156 2.543 1.00 0.00 H new ATOM 0 HE1 HIS A 398 0.058 -1.881 -1.125 1.00 0.00 H new ATOM 544 N PRO A 399 2.875 4.585 1.894 1.00 0.00 N ATOM 545 CA PRO A 399 3.734 5.787 2.032 1.00 0.00 C ATOM 546 C PRO A 399 4.999 5.578 1.190 1.00 0.00 C ATOM 547 O PRO A 399 5.525 4.481 1.132 1.00 0.00 O ATOM 548 CB PRO A 399 4.027 5.849 3.535 1.00 0.00 C ATOM 549 CG PRO A 399 3.826 4.447 4.004 1.00 0.00 C ATOM 550 CD PRO A 399 2.685 3.912 3.183 1.00 0.00 C ATOM 0 HA PRO A 399 3.285 6.717 1.684 1.00 0.00 H new ATOM 0 HB2 PRO A 399 5.043 6.192 3.729 1.00 0.00 H new ATOM 0 HB3 PRO A 399 3.355 6.540 4.044 1.00 0.00 H new ATOM 0 HG2 PRO A 399 4.727 3.851 3.860 1.00 0.00 H new ATOM 0 HG3 PRO A 399 3.592 4.418 5.068 1.00 0.00 H new ATOM 0 HD2 PRO A 399 2.730 2.827 3.084 1.00 0.00 H new ATOM 0 HD3 PRO A 399 1.719 4.152 3.627 1.00 0.00 H new ATOM 558 N GLY A 400 5.467 6.592 0.499 1.00 0.00 N ATOM 559 CA GLY A 400 6.666 6.403 -0.370 1.00 0.00 C ATOM 560 C GLY A 400 6.233 6.216 -1.849 1.00 0.00 C ATOM 561 O GLY A 400 7.074 6.093 -2.720 1.00 0.00 O ATOM 0 H GLY A 400 5.073 7.533 0.501 1.00 0.00 H new ATOM 0 HA2 GLY A 400 7.326 7.266 -0.283 1.00 0.00 H new ATOM 0 HA3 GLY A 400 7.232 5.533 -0.037 1.00 0.00 H new ATOM 565 N ASP A 401 4.939 6.222 -2.153 1.00 0.00 N ATOM 566 CA ASP A 401 4.498 6.081 -3.561 1.00 0.00 C ATOM 567 C ASP A 401 3.807 7.381 -3.962 1.00 0.00 C ATOM 568 O ASP A 401 3.272 8.074 -3.114 1.00 0.00 O ATOM 569 CB ASP A 401 3.509 4.914 -3.557 1.00 0.00 C ATOM 570 CG ASP A 401 4.224 3.633 -3.983 1.00 0.00 C ATOM 571 OD1 ASP A 401 4.736 3.604 -5.089 1.00 0.00 O ATOM 572 OD2 ASP A 401 4.244 2.701 -3.195 1.00 0.00 O ATOM 0 H ASP A 401 4.185 6.319 -1.473 1.00 0.00 H new ATOM 0 HA ASP A 401 5.312 5.894 -4.261 1.00 0.00 H new ATOM 0 HB2 ASP A 401 3.082 4.790 -2.562 1.00 0.00 H new ATOM 0 HB3 ASP A 401 2.682 5.123 -4.235 1.00 0.00 H new ATOM 577 N SER A 402 3.788 7.728 -5.225 1.00 0.00 N ATOM 578 CA SER A 402 3.091 9.003 -5.614 1.00 0.00 C ATOM 579 C SER A 402 1.588 8.904 -5.295 1.00 0.00 C ATOM 580 O SER A 402 0.939 9.911 -5.074 1.00 0.00 O ATOM 581 CB SER A 402 3.294 9.176 -7.125 1.00 0.00 C ATOM 582 OG SER A 402 3.535 7.904 -7.713 1.00 0.00 O ATOM 0 H SER A 402 4.212 7.202 -5.990 1.00 0.00 H new ATOM 0 HA SER A 402 3.495 9.852 -5.063 1.00 0.00 H new ATOM 0 HB2 SER A 402 2.413 9.636 -7.572 1.00 0.00 H new ATOM 0 HB3 SER A 402 4.134 9.844 -7.317 1.00 0.00 H new ATOM 0 HG SER A 402 3.664 8.009 -8.679 1.00 0.00 H new ATOM 588 N ASP A 403 1.012 7.715 -5.322 1.00 0.00 N ATOM 589 CA ASP A 403 -0.470 7.589 -5.073 1.00 0.00 C ATOM 590 C ASP A 403 -0.848 7.487 -3.584 1.00 0.00 C ATOM 591 O ASP A 403 -2.023 7.378 -3.290 1.00 0.00 O ATOM 592 CB ASP A 403 -0.903 6.301 -5.787 1.00 0.00 C ATOM 593 CG ASP A 403 -0.709 6.451 -7.296 1.00 0.00 C ATOM 594 OD1 ASP A 403 -1.115 7.470 -7.828 1.00 0.00 O ATOM 595 OD2 ASP A 403 -0.160 5.540 -7.895 1.00 0.00 O ATOM 0 H ASP A 403 1.498 6.837 -5.503 1.00 0.00 H new ATOM 0 HA ASP A 403 -0.967 8.487 -5.441 1.00 0.00 H new ATOM 0 HB2 ASP A 403 -0.319 5.457 -5.419 1.00 0.00 H new ATOM 0 HB3 ASP A 403 -1.948 6.086 -5.566 1.00 0.00 H new ATOM 600 N TYR A 404 0.094 7.477 -2.642 1.00 0.00 N ATOM 601 CA TYR A 404 -0.297 7.343 -1.172 1.00 0.00 C ATOM 602 C TYR A 404 -1.545 8.196 -0.848 1.00 0.00 C ATOM 603 O TYR A 404 -1.510 9.409 -0.931 1.00 0.00 O ATOM 604 CB TYR A 404 0.910 7.850 -0.365 1.00 0.00 C ATOM 605 CG TYR A 404 0.672 7.633 1.111 1.00 0.00 C ATOM 606 CD1 TYR A 404 0.263 6.357 1.591 1.00 0.00 C ATOM 607 CD2 TYR A 404 0.860 8.706 2.021 1.00 0.00 C ATOM 608 CE1 TYR A 404 0.043 6.159 2.982 1.00 0.00 C ATOM 609 CE2 TYR A 404 0.642 8.507 3.411 1.00 0.00 C ATOM 610 CZ TYR A 404 0.234 7.233 3.891 1.00 0.00 C ATOM 611 OH TYR A 404 0.023 7.039 5.241 1.00 0.00 O ATOM 0 H TYR A 404 1.095 7.554 -2.820 1.00 0.00 H new ATOM 0 HA TYR A 404 -0.546 6.310 -0.929 1.00 0.00 H new ATOM 0 HB2 TYR A 404 1.813 7.325 -0.677 1.00 0.00 H new ATOM 0 HB3 TYR A 404 1.072 8.909 -0.564 1.00 0.00 H new ATOM 0 HD1 TYR A 404 0.120 5.540 0.899 1.00 0.00 H new ATOM 0 HD2 TYR A 404 1.169 9.675 1.657 1.00 0.00 H new ATOM 0 HE1 TYR A 404 -0.269 5.192 3.347 1.00 0.00 H new ATOM 0 HE2 TYR A 404 0.786 9.324 4.103 1.00 0.00 H new ATOM 0 HH TYR A 404 0.199 7.874 5.723 1.00 0.00 H new