USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=12 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 119:sc= 0.581 USER MOD Set 1.2: A 385 CYS SG : rot 113:sc= 0.223 USER MOD Set 1.3: A 392 HIS : no HE2:sc= -0.7 X(o=-0.38,f=-0.48) USER MOD Set 1.4: A 398 HIS : no HE2:sc= -0.482 X(o=-0.38,f=-0.82) 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 180:sc= 0.00578 USER MOD Single : A 380 MET CE :methyl 152:sc= -0.397 (180deg=-2.3!) USER MOD Single : A 381 TYR OH : rot 180:sc= 0 USER MOD Single : A 384 ASN : amide:sc= 0 X(o=0,f=0) 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 X(o=0,f=-0.14) USER MOD Single : A 394 GLN : amide:sc= -1.99 X(o=-2,f=-2.4!) USER MOD Single : A 395 HIS : no HD1:sc= -0.523 X(o=-0.52,f=-0.93) USER MOD Single : A 397 SER OG : rot 130:sc= -0.188 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 -4.339 6.274 -10.954 1.00 0.00 N ATOM 138 CA VAL A 374 -5.429 6.719 -10.045 1.00 0.00 C ATOM 139 C VAL A 374 -4.904 6.885 -8.607 1.00 0.00 C ATOM 140 O VAL A 374 -3.870 6.348 -8.255 1.00 0.00 O ATOM 141 CB VAL A 374 -6.475 5.598 -10.124 1.00 0.00 C ATOM 142 CG1 VAL A 374 -5.883 4.282 -9.609 1.00 0.00 C ATOM 143 CG2 VAL A 374 -7.696 5.973 -9.282 1.00 0.00 C ATOM 0 HA VAL A 374 -5.841 7.687 -10.330 1.00 0.00 H new ATOM 0 HB VAL A 374 -6.774 5.469 -11.164 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -6.635 3.496 -9.671 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -5.021 4.008 -10.217 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -5.571 4.405 -8.572 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -8.437 5.176 -9.340 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -7.393 6.112 -8.244 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -8.129 6.899 -9.661 1.00 0.00 H new ATOM 153 N LYS A 375 -5.620 7.608 -7.771 1.00 0.00 N ATOM 154 CA LYS A 375 -5.164 7.780 -6.348 1.00 0.00 C ATOM 155 C LYS A 375 -5.610 6.557 -5.535 1.00 0.00 C ATOM 156 O LYS A 375 -6.697 6.539 -4.985 1.00 0.00 O ATOM 157 CB LYS A 375 -5.851 9.046 -5.813 1.00 0.00 C ATOM 158 CG LYS A 375 -5.012 10.277 -6.156 1.00 0.00 C ATOM 159 CD LYS A 375 -5.310 10.718 -7.590 1.00 0.00 C ATOM 160 CE LYS A 375 -4.664 12.083 -7.851 1.00 0.00 C ATOM 161 NZ LYS A 375 -5.700 12.872 -8.574 1.00 0.00 N ATOM 0 H LYS A 375 -6.491 8.082 -8.009 1.00 0.00 H new ATOM 0 HA LYS A 375 -4.080 7.871 -6.277 1.00 0.00 H new ATOM 0 HB2 LYS A 375 -6.846 9.141 -6.247 1.00 0.00 H new ATOM 0 HB3 LYS A 375 -5.980 8.972 -4.733 1.00 0.00 H new ATOM 0 HG2 LYS A 375 -5.236 11.087 -5.462 1.00 0.00 H new ATOM 0 HG3 LYS A 375 -3.952 10.048 -6.048 1.00 0.00 H new ATOM 0 HD2 LYS A 375 -4.926 9.981 -8.295 1.00 0.00 H new ATOM 0 HD3 LYS A 375 -6.387 10.778 -7.747 1.00 0.00 H new ATOM 0 HE2 LYS A 375 -4.379 12.569 -6.918 1.00 0.00 H new ATOM 0 HE3 LYS A 375 -3.758 11.982 -8.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 -5.329 13.820 -8.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 -5.947 12.390 -9.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 -6.549 12.958 -7.979 1.00 0.00 H new ATOM 175 N ARG A 376 -4.789 5.530 -5.466 1.00 0.00 N ATOM 176 CA ARG A 376 -5.203 4.316 -4.691 1.00 0.00 C ATOM 177 C ARG A 376 -5.407 4.670 -3.221 1.00 0.00 C ATOM 178 O ARG A 376 -4.800 5.589 -2.703 1.00 0.00 O ATOM 179 CB ARG A 376 -4.116 3.242 -4.859 1.00 0.00 C ATOM 180 CG ARG A 376 -4.606 2.161 -5.834 1.00 0.00 C ATOM 181 CD ARG A 376 -5.821 1.426 -5.241 1.00 0.00 C ATOM 182 NE ARG A 376 -6.443 0.683 -6.383 1.00 0.00 N ATOM 183 CZ ARG A 376 -7.207 1.290 -7.278 1.00 0.00 C ATOM 184 NH1 ARG A 376 -7.428 2.580 -7.227 1.00 0.00 N ATOM 185 NH2 ARG A 376 -7.758 0.594 -8.239 1.00 0.00 N ATOM 0 H ARG A 376 -3.869 5.481 -5.904 1.00 0.00 H new ATOM 0 HA ARG A 376 -6.151 3.933 -5.067 1.00 0.00 H new ATOM 0 HB2 ARG A 376 -3.198 3.695 -5.234 1.00 0.00 H new ATOM 0 HB3 ARG A 376 -3.880 2.795 -3.893 1.00 0.00 H new ATOM 0 HG2 ARG A 376 -4.876 2.615 -6.787 1.00 0.00 H new ATOM 0 HG3 ARG A 376 -3.804 1.451 -6.035 1.00 0.00 H new ATOM 0 HD2 ARG A 376 -5.516 0.742 -4.449 1.00 0.00 H new ATOM 0 HD3 ARG A 376 -6.527 2.130 -4.801 1.00 0.00 H new ATOM 0 HE ARG A 376 -6.273 -0.319 -6.474 1.00 0.00 H new ATOM 0 HH11 ARG A 376 -7.008 3.141 -6.486 1.00 0.00 H new ATOM 0 HH12 ARG A 376 -8.020 3.024 -7.929 1.00 0.00 H new ATOM 0 HH21 ARG A 376 -7.598 -0.412 -8.296 1.00 0.00 H new ATOM 0 HH22 ARG A 376 -8.347 1.057 -8.931 1.00 0.00 H new ATOM 199 N THR A 377 -6.270 3.944 -2.547 1.00 0.00 N ATOM 200 CA THR A 377 -6.525 4.240 -1.107 1.00 0.00 C ATOM 201 C THR A 377 -5.327 3.761 -0.285 1.00 0.00 C ATOM 202 O THR A 377 -4.776 2.717 -0.560 1.00 0.00 O ATOM 203 CB THR A 377 -7.823 3.489 -0.740 1.00 0.00 C ATOM 204 OG1 THR A 377 -8.291 3.946 0.519 1.00 0.00 O ATOM 205 CG2 THR A 377 -7.583 1.973 -0.679 1.00 0.00 C ATOM 0 H THR A 377 -6.804 3.165 -2.933 1.00 0.00 H new ATOM 0 HA THR A 377 -6.646 5.304 -0.904 1.00 0.00 H new ATOM 0 HB THR A 377 -8.568 3.688 -1.510 1.00 0.00 H new ATOM 0 HG1 THR A 377 -9.116 3.472 0.753 1.00 0.00 H new ATOM 0 HG21 THR A 377 -8.513 1.468 -0.419 1.00 0.00 H new ATOM 0 HG22 THR A 377 -7.238 1.620 -1.651 1.00 0.00 H new ATOM 0 HG23 THR A 377 -6.828 1.754 0.076 1.00 0.00 H new ATOM 213 N SER A 378 -4.922 4.498 0.722 1.00 0.00 N ATOM 214 CA SER A 378 -3.742 4.048 1.544 1.00 0.00 C ATOM 215 C SER A 378 -4.024 2.652 2.115 1.00 0.00 C ATOM 216 O SER A 378 -5.168 2.260 2.246 1.00 0.00 O ATOM 217 CB SER A 378 -3.574 5.070 2.678 1.00 0.00 C ATOM 218 OG SER A 378 -4.840 5.329 3.269 1.00 0.00 O ATOM 0 H SER A 378 -5.347 5.379 1.011 1.00 0.00 H new ATOM 0 HA SER A 378 -2.833 3.990 0.945 1.00 0.00 H new ATOM 0 HB2 SER A 378 -2.881 4.688 3.428 1.00 0.00 H new ATOM 0 HB3 SER A 378 -3.145 5.994 2.290 1.00 0.00 H new ATOM 0 HG SER A 378 -4.735 5.980 3.994 1.00 0.00 H new ATOM 224 N CYS A 379 -3.005 1.898 2.463 1.00 0.00 N ATOM 225 CA CYS A 379 -3.257 0.523 3.035 1.00 0.00 C ATOM 226 C CYS A 379 -3.796 0.635 4.472 1.00 0.00 C ATOM 227 O CYS A 379 -3.641 1.657 5.113 1.00 0.00 O ATOM 228 CB CYS A 379 -1.896 -0.194 3.032 1.00 0.00 C ATOM 229 SG CYS A 379 -2.140 -1.984 3.079 1.00 0.00 S ATOM 0 H CYS A 379 -2.024 2.164 2.380 1.00 0.00 H new ATOM 0 HA CYS A 379 -3.998 -0.023 2.451 1.00 0.00 H new ATOM 0 HB2 CYS A 379 -1.333 0.081 2.140 1.00 0.00 H new ATOM 0 HB3 CYS A 379 -1.306 0.124 3.892 1.00 0.00 H new ATOM 0 HG CYS A 379 -1.631 -2.520 2.009 1.00 0.00 H new ATOM 234 N MET A 380 -4.413 -0.411 4.992 1.00 0.00 N ATOM 235 CA MET A 380 -4.938 -0.343 6.408 1.00 0.00 C ATOM 236 C MET A 380 -3.777 -0.108 7.391 1.00 0.00 C ATOM 237 O MET A 380 -3.946 0.541 8.406 1.00 0.00 O ATOM 238 CB MET A 380 -5.607 -1.696 6.700 1.00 0.00 C ATOM 239 CG MET A 380 -6.763 -1.927 5.714 1.00 0.00 C ATOM 240 SD MET A 380 -6.426 -3.373 4.673 1.00 0.00 S ATOM 241 CE MET A 380 -6.143 -4.561 6.010 1.00 0.00 C ATOM 0 H MET A 380 -4.574 -1.294 4.508 1.00 0.00 H new ATOM 0 HA MET A 380 -5.646 0.478 6.523 1.00 0.00 H new ATOM 0 HB2 MET A 380 -4.876 -2.500 6.613 1.00 0.00 H new ATOM 0 HB3 MET A 380 -5.981 -1.714 7.724 1.00 0.00 H new ATOM 0 HG2 MET A 380 -7.693 -2.075 6.262 1.00 0.00 H new ATOM 0 HG3 MET A 380 -6.898 -1.044 5.089 1.00 0.00 H new ATOM 0 HE1 MET A 380 -6.404 -5.563 5.668 1.00 0.00 H new ATOM 0 HE2 MET A 380 -5.093 -4.539 6.300 1.00 0.00 H new ATOM 0 HE3 MET A 380 -6.762 -4.298 6.868 1.00 0.00 H new ATOM 251 N TYR A 381 -2.593 -0.611 7.092 1.00 0.00 N ATOM 252 CA TYR A 381 -1.432 -0.379 8.013 1.00 0.00 C ATOM 253 C TYR A 381 -0.756 0.973 7.703 1.00 0.00 C ATOM 254 O TYR A 381 -0.080 1.528 8.549 1.00 0.00 O ATOM 255 CB TYR A 381 -0.456 -1.541 7.778 1.00 0.00 C ATOM 256 CG TYR A 381 -0.946 -2.758 8.527 1.00 0.00 C ATOM 257 CD1 TYR A 381 -1.953 -3.584 7.958 1.00 0.00 C ATOM 258 CD2 TYR A 381 -0.404 -3.074 9.801 1.00 0.00 C ATOM 259 CE1 TYR A 381 -2.418 -4.726 8.664 1.00 0.00 C ATOM 260 CE2 TYR A 381 -0.868 -4.216 10.507 1.00 0.00 C ATOM 261 CZ TYR A 381 -1.875 -5.042 9.938 1.00 0.00 C ATOM 262 OH TYR A 381 -2.326 -6.150 10.624 1.00 0.00 O ATOM 0 H TYR A 381 -2.386 -1.164 6.260 1.00 0.00 H new ATOM 0 HA TYR A 381 -1.754 -0.341 9.054 1.00 0.00 H new ATOM 0 HB2 TYR A 381 -0.382 -1.760 6.713 1.00 0.00 H new ATOM 0 HB3 TYR A 381 0.543 -1.267 8.118 1.00 0.00 H new ATOM 0 HD1 TYR A 381 -2.365 -3.344 6.989 1.00 0.00 H new ATOM 0 HD2 TYR A 381 0.361 -2.446 10.233 1.00 0.00 H new ATOM 0 HE1 TYR A 381 -3.184 -5.353 8.232 1.00 0.00 H new ATOM 0 HE2 TYR A 381 -0.456 -4.457 11.476 1.00 0.00 H new ATOM 0 HH TYR A 381 -1.850 -6.222 11.478 1.00 0.00 H new ATOM 272 N GLY A 382 -0.930 1.519 6.509 1.00 0.00 N ATOM 273 CA GLY A 382 -0.293 2.829 6.186 1.00 0.00 C ATOM 274 C GLY A 382 1.233 2.666 6.159 1.00 0.00 C ATOM 275 O GLY A 382 1.812 2.425 5.118 1.00 0.00 O ATOM 0 H GLY A 382 -1.484 1.109 5.757 1.00 0.00 H new ATOM 0 HA2 GLY A 382 -0.648 3.189 5.220 1.00 0.00 H new ATOM 0 HA3 GLY A 382 -0.576 3.575 6.928 1.00 0.00 H new ATOM 279 N ALA A 383 1.891 2.789 7.293 1.00 0.00 N ATOM 280 CA ALA A 383 3.382 2.633 7.310 1.00 0.00 C ATOM 281 C ALA A 383 3.821 1.275 7.900 1.00 0.00 C ATOM 282 O ALA A 383 4.991 0.944 7.848 1.00 0.00 O ATOM 283 CB ALA A 383 3.904 3.781 8.182 1.00 0.00 C ATOM 0 H ALA A 383 1.463 2.989 8.197 1.00 0.00 H new ATOM 0 HA ALA A 383 3.781 2.662 6.296 1.00 0.00 H new ATOM 0 HB1 ALA A 383 4.991 3.729 8.239 1.00 0.00 H new ATOM 0 HB2 ALA A 383 3.609 4.734 7.744 1.00 0.00 H new ATOM 0 HB3 ALA A 383 3.484 3.697 9.184 1.00 0.00 H new ATOM 289 N ASN A 384 2.924 0.486 8.474 1.00 0.00 N ATOM 290 CA ASN A 384 3.366 -0.822 9.066 1.00 0.00 C ATOM 291 C ASN A 384 2.937 -2.043 8.220 1.00 0.00 C ATOM 292 O ASN A 384 3.014 -3.158 8.700 1.00 0.00 O ATOM 293 CB ASN A 384 2.702 -0.875 10.445 1.00 0.00 C ATOM 294 CG ASN A 384 3.522 -0.041 11.438 1.00 0.00 C ATOM 295 OD1 ASN A 384 4.450 -0.543 12.041 1.00 0.00 O ATOM 296 ND2 ASN A 384 3.222 1.219 11.636 1.00 0.00 N ATOM 0 H ASN A 384 1.928 0.690 8.554 1.00 0.00 H new ATOM 0 HA ASN A 384 4.454 -0.872 9.110 1.00 0.00 H new ATOM 0 HB2 ASN A 384 1.683 -0.492 10.385 1.00 0.00 H new ATOM 0 HB3 ASN A 384 2.634 -1.907 10.789 1.00 0.00 H new ATOM 0 HD21 ASN A 384 3.767 1.776 12.295 1.00 0.00 H new ATOM 0 HD22 ASN A 384 2.444 1.643 11.131 1.00 0.00 H new ATOM 303 N CYS A 385 2.482 -1.870 6.981 1.00 0.00 N ATOM 304 CA CYS A 385 2.061 -3.073 6.146 1.00 0.00 C ATOM 305 C CYS A 385 3.127 -4.186 6.222 1.00 0.00 C ATOM 306 O CYS A 385 4.312 -3.911 6.261 1.00 0.00 O ATOM 307 CB CYS A 385 1.912 -2.567 4.696 1.00 0.00 C ATOM 308 SG CYS A 385 1.131 -3.843 3.672 1.00 0.00 S ATOM 0 H CYS A 385 2.385 -0.966 6.518 1.00 0.00 H new ATOM 0 HA CYS A 385 1.127 -3.498 6.513 1.00 0.00 H new ATOM 0 HB2 CYS A 385 1.311 -1.658 4.679 1.00 0.00 H new ATOM 0 HB3 CYS A 385 2.890 -2.311 4.289 1.00 0.00 H new ATOM 0 HG CYS A 385 -0.047 -3.439 3.299 1.00 0.00 H new ATOM 313 N TYR A 386 2.713 -5.437 6.263 1.00 0.00 N ATOM 314 CA TYR A 386 3.714 -6.552 6.361 1.00 0.00 C ATOM 315 C TYR A 386 3.617 -7.547 5.178 1.00 0.00 C ATOM 316 O TYR A 386 4.627 -8.048 4.723 1.00 0.00 O ATOM 317 CB TYR A 386 3.420 -7.245 7.703 1.00 0.00 C ATOM 318 CG TYR A 386 2.096 -7.976 7.656 1.00 0.00 C ATOM 319 CD1 TYR A 386 2.027 -9.279 7.090 1.00 0.00 C ATOM 320 CD2 TYR A 386 0.924 -7.367 8.181 1.00 0.00 C ATOM 321 CE1 TYR A 386 0.788 -9.971 7.048 1.00 0.00 C ATOM 322 CE2 TYR A 386 -0.316 -8.061 8.138 1.00 0.00 C ATOM 323 CZ TYR A 386 -0.384 -9.363 7.571 1.00 0.00 C ATOM 324 OH TYR A 386 -1.588 -10.036 7.532 1.00 0.00 O ATOM 0 H TYR A 386 1.736 -5.730 6.233 1.00 0.00 H new ATOM 0 HA TYR A 386 4.732 -6.165 6.313 1.00 0.00 H new ATOM 0 HB2 TYR A 386 4.220 -7.948 7.936 1.00 0.00 H new ATOM 0 HB3 TYR A 386 3.403 -6.505 8.503 1.00 0.00 H new ATOM 0 HD1 TYR A 386 2.918 -9.742 6.692 1.00 0.00 H new ATOM 0 HD2 TYR A 386 0.975 -6.378 8.612 1.00 0.00 H new ATOM 0 HE1 TYR A 386 0.737 -10.960 6.618 1.00 0.00 H new ATOM 0 HE2 TYR A 386 -1.207 -7.599 8.536 1.00 0.00 H new ATOM 0 HH TYR A 386 -2.288 -9.478 7.932 1.00 0.00 H new ATOM 334 N ARG A 387 2.430 -7.850 4.682 1.00 0.00 N ATOM 335 CA ARG A 387 2.326 -8.833 3.538 1.00 0.00 C ATOM 336 C ARG A 387 3.205 -8.382 2.357 1.00 0.00 C ATOM 337 O ARG A 387 3.524 -7.214 2.233 1.00 0.00 O ATOM 338 CB ARG A 387 0.840 -8.875 3.125 1.00 0.00 C ATOM 339 CG ARG A 387 0.383 -7.489 2.645 1.00 0.00 C ATOM 340 CD ARG A 387 -0.956 -7.118 3.308 1.00 0.00 C ATOM 341 NE ARG A 387 -1.978 -8.093 2.781 1.00 0.00 N ATOM 342 CZ ARG A 387 -3.079 -8.371 3.468 1.00 0.00 C ATOM 343 NH1 ARG A 387 -3.341 -7.786 4.615 1.00 0.00 N ATOM 344 NH2 ARG A 387 -3.936 -9.235 2.989 1.00 0.00 N ATOM 0 H ARG A 387 1.544 -7.468 5.012 1.00 0.00 H new ATOM 0 HA ARG A 387 2.675 -9.821 3.838 1.00 0.00 H new ATOM 0 HB2 ARG A 387 0.696 -9.608 2.331 1.00 0.00 H new ATOM 0 HB3 ARG A 387 0.229 -9.195 3.969 1.00 0.00 H new ATOM 0 HG2 ARG A 387 1.139 -6.743 2.890 1.00 0.00 H new ATOM 0 HG3 ARG A 387 0.274 -7.488 1.560 1.00 0.00 H new ATOM 0 HD2 ARG A 387 -0.882 -7.182 4.394 1.00 0.00 H new ATOM 0 HD3 ARG A 387 -1.237 -6.093 3.067 1.00 0.00 H new ATOM 0 HE ARG A 387 -1.821 -8.547 1.881 1.00 0.00 H new ATOM 0 HH11 ARG A 387 -2.691 -7.100 4.998 1.00 0.00 H new ATOM 0 HH12 ARG A 387 -4.195 -8.018 5.123 1.00 0.00 H new ATOM 0 HH21 ARG A 387 -3.756 -9.690 2.094 1.00 0.00 H new ATOM 0 HH22 ARG A 387 -4.785 -9.454 3.511 1.00 0.00 H new ATOM 358 N LYS A 388 3.601 -9.295 1.490 1.00 0.00 N ATOM 359 CA LYS A 388 4.458 -8.900 0.331 1.00 0.00 C ATOM 360 C LYS A 388 3.869 -9.431 -0.989 1.00 0.00 C ATOM 361 O LYS A 388 4.472 -10.255 -1.652 1.00 0.00 O ATOM 362 CB LYS A 388 5.830 -9.533 0.607 1.00 0.00 C ATOM 363 CG LYS A 388 5.701 -11.062 0.701 1.00 0.00 C ATOM 364 CD LYS A 388 6.833 -11.726 -0.091 1.00 0.00 C ATOM 365 CE LYS A 388 7.281 -13.002 0.626 1.00 0.00 C ATOM 366 NZ LYS A 388 6.303 -14.045 0.205 1.00 0.00 N ATOM 0 H LYS A 388 3.367 -10.286 1.540 1.00 0.00 H new ATOM 0 HA LYS A 388 4.524 -7.817 0.227 1.00 0.00 H new ATOM 0 HB2 LYS A 388 6.527 -9.268 -0.188 1.00 0.00 H new ATOM 0 HB3 LYS A 388 6.241 -9.138 1.536 1.00 0.00 H new ATOM 0 HG2 LYS A 388 5.741 -11.376 1.744 1.00 0.00 H new ATOM 0 HG3 LYS A 388 4.735 -11.380 0.309 1.00 0.00 H new ATOM 0 HD2 LYS A 388 6.494 -11.963 -1.100 1.00 0.00 H new ATOM 0 HD3 LYS A 388 7.673 -11.038 -0.190 1.00 0.00 H new ATOM 0 HE2 LYS A 388 8.297 -13.277 0.344 1.00 0.00 H new ATOM 0 HE3 LYS A 388 7.275 -12.869 1.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 388 6.545 -14.950 0.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 388 5.345 -13.759 0.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 388 6.336 -14.154 -0.829 1.00 0.00 H new ATOM 380 N ASN A 389 2.702 -8.966 -1.381 1.00 0.00 N ATOM 381 CA ASN A 389 2.099 -9.451 -2.662 1.00 0.00 C ATOM 382 C ASN A 389 2.082 -8.317 -3.694 1.00 0.00 C ATOM 383 O ASN A 389 1.951 -7.166 -3.327 1.00 0.00 O ATOM 384 CB ASN A 389 0.671 -9.870 -2.306 1.00 0.00 C ATOM 385 CG ASN A 389 0.692 -11.266 -1.670 1.00 0.00 C ATOM 386 OD1 ASN A 389 1.143 -11.424 -0.552 1.00 0.00 O ATOM 387 ND2 ASN A 389 0.223 -12.295 -2.332 1.00 0.00 N ATOM 0 H ASN A 389 2.148 -8.278 -0.872 1.00 0.00 H new ATOM 0 HA ASN A 389 2.664 -10.276 -3.096 1.00 0.00 H new ATOM 0 HB2 ASN A 389 0.231 -9.151 -1.616 1.00 0.00 H new ATOM 0 HB3 ASN A 389 0.048 -9.875 -3.201 1.00 0.00 H new ATOM 0 HD21 ASN A 389 0.237 -13.223 -1.909 1.00 0.00 H new ATOM 0 HD22 ASN A 389 -0.156 -12.168 -3.270 1.00 0.00 H new ATOM 394 N PRO A 390 2.210 -8.666 -4.958 1.00 0.00 N ATOM 395 CA PRO A 390 2.199 -7.631 -6.014 1.00 0.00 C ATOM 396 C PRO A 390 0.776 -7.070 -6.205 1.00 0.00 C ATOM 397 O PRO A 390 0.528 -5.931 -5.874 1.00 0.00 O ATOM 398 CB PRO A 390 2.731 -8.361 -7.248 1.00 0.00 C ATOM 399 CG PRO A 390 2.484 -9.819 -7.006 1.00 0.00 C ATOM 400 CD PRO A 390 2.369 -10.024 -5.513 1.00 0.00 C ATOM 0 HA PRO A 390 2.809 -6.758 -5.781 1.00 0.00 H new ATOM 0 HB2 PRO A 390 2.221 -8.024 -8.150 1.00 0.00 H new ATOM 0 HB3 PRO A 390 3.794 -8.164 -7.390 1.00 0.00 H new ATOM 0 HG2 PRO A 390 1.571 -10.141 -7.508 1.00 0.00 H new ATOM 0 HG3 PRO A 390 3.299 -10.418 -7.413 1.00 0.00 H new ATOM 0 HD2 PRO A 390 1.516 -10.655 -5.265 1.00 0.00 H new ATOM 0 HD3 PRO A 390 3.256 -10.514 -5.111 1.00 0.00 H new ATOM 408 N VAL A 391 -0.158 -7.839 -6.739 1.00 0.00 N ATOM 409 CA VAL A 391 -1.574 -7.320 -6.948 1.00 0.00 C ATOM 410 C VAL A 391 -2.078 -6.513 -5.721 1.00 0.00 C ATOM 411 O VAL A 391 -2.857 -5.590 -5.874 1.00 0.00 O ATOM 412 CB VAL A 391 -2.454 -8.564 -7.197 1.00 0.00 C ATOM 413 CG1 VAL A 391 -3.937 -8.172 -7.264 1.00 0.00 C ATOM 414 CG2 VAL A 391 -2.053 -9.205 -8.529 1.00 0.00 C ATOM 0 H VAL A 391 -0.007 -8.802 -7.040 1.00 0.00 H new ATOM 0 HA VAL A 391 -1.613 -6.630 -7.791 1.00 0.00 H new ATOM 0 HB VAL A 391 -2.308 -9.266 -6.376 1.00 0.00 H new ATOM 0 HG11 VAL A 391 -4.541 -9.062 -7.440 1.00 0.00 H new ATOM 0 HG12 VAL A 391 -4.235 -7.712 -6.322 1.00 0.00 H new ATOM 0 HG13 VAL A 391 -4.090 -7.463 -8.078 1.00 0.00 H new ATOM 0 HG21 VAL A 391 -2.671 -10.084 -8.710 1.00 0.00 H new ATOM 0 HG22 VAL A 391 -2.197 -8.487 -9.336 1.00 0.00 H new ATOM 0 HG23 VAL A 391 -1.005 -9.500 -8.490 1.00 0.00 H new ATOM 424 N HIS A 392 -1.616 -6.809 -4.518 1.00 0.00 N ATOM 425 CA HIS A 392 -2.052 -5.998 -3.321 1.00 0.00 C ATOM 426 C HIS A 392 -1.524 -4.552 -3.476 1.00 0.00 C ATOM 427 O HIS A 392 -2.206 -3.604 -3.135 1.00 0.00 O ATOM 428 CB HIS A 392 -1.420 -6.691 -2.090 1.00 0.00 C ATOM 429 CG HIS A 392 -1.492 -5.810 -0.866 1.00 0.00 C ATOM 430 ND1 HIS A 392 -2.539 -5.881 0.039 1.00 0.00 N ATOM 431 CD2 HIS A 392 -0.640 -4.847 -0.382 1.00 0.00 C ATOM 432 CE1 HIS A 392 -2.292 -4.985 1.012 1.00 0.00 C ATOM 433 NE2 HIS A 392 -1.147 -4.329 0.807 1.00 0.00 N ATOM 0 H HIS A 392 -0.964 -7.567 -4.315 1.00 0.00 H new ATOM 0 HA HIS A 392 -3.136 -5.946 -3.219 1.00 0.00 H new ATOM 0 HB2 HIS A 392 -1.936 -7.631 -1.895 1.00 0.00 H new ATOM 0 HB3 HIS A 392 -0.380 -6.937 -2.303 1.00 0.00 H new ATOM 0 HD1 HIS A 392 -3.348 -6.499 -0.021 1.00 0.00 H new ATOM 0 HD2 HIS A 392 0.282 -4.539 -0.852 1.00 0.00 H new ATOM 0 HE1 HIS A 392 -2.942 -4.816 1.858 1.00 0.00 H new ATOM 441 N PHE A 393 -0.333 -4.376 -4.029 1.00 0.00 N ATOM 442 CA PHE A 393 0.190 -2.977 -4.239 1.00 0.00 C ATOM 443 C PHE A 393 -0.804 -2.195 -5.114 1.00 0.00 C ATOM 444 O PHE A 393 -0.936 -0.991 -4.980 1.00 0.00 O ATOM 445 CB PHE A 393 1.541 -3.101 -4.961 1.00 0.00 C ATOM 446 CG PHE A 393 2.648 -3.224 -3.942 1.00 0.00 C ATOM 447 CD1 PHE A 393 3.021 -2.097 -3.159 1.00 0.00 C ATOM 448 CD2 PHE A 393 3.316 -4.464 -3.765 1.00 0.00 C ATOM 449 CE1 PHE A 393 4.063 -2.212 -2.200 1.00 0.00 C ATOM 450 CE2 PHE A 393 4.359 -4.579 -2.807 1.00 0.00 C ATOM 451 CZ PHE A 393 4.732 -3.453 -2.025 1.00 0.00 C ATOM 0 H PHE A 393 0.286 -5.126 -4.337 1.00 0.00 H new ATOM 0 HA PHE A 393 0.310 -2.451 -3.292 1.00 0.00 H new ATOM 0 HB2 PHE A 393 1.537 -3.972 -5.616 1.00 0.00 H new ATOM 0 HB3 PHE A 393 1.709 -2.229 -5.593 1.00 0.00 H new ATOM 0 HD1 PHE A 393 2.512 -1.154 -3.293 1.00 0.00 H new ATOM 0 HD2 PHE A 393 3.031 -5.320 -4.359 1.00 0.00 H new ATOM 0 HE1 PHE A 393 4.346 -1.357 -1.605 1.00 0.00 H new ATOM 0 HE2 PHE A 393 4.868 -5.522 -2.673 1.00 0.00 H new ATOM 0 HZ PHE A 393 5.525 -3.541 -1.297 1.00 0.00 H new ATOM 461 N GLN A 394 -1.522 -2.869 -5.999 1.00 0.00 N ATOM 462 CA GLN A 394 -2.521 -2.138 -6.852 1.00 0.00 C ATOM 463 C GLN A 394 -3.840 -1.937 -6.083 1.00 0.00 C ATOM 464 O GLN A 394 -4.545 -0.986 -6.329 1.00 0.00 O ATOM 465 CB GLN A 394 -2.770 -3.004 -8.096 1.00 0.00 C ATOM 466 CG GLN A 394 -1.542 -2.968 -9.008 1.00 0.00 C ATOM 467 CD GLN A 394 -0.692 -4.218 -8.767 1.00 0.00 C ATOM 468 OE1 GLN A 394 -0.925 -5.244 -9.373 1.00 0.00 O ATOM 469 NE2 GLN A 394 0.294 -4.179 -7.906 1.00 0.00 N ATOM 0 H GLN A 394 -1.459 -3.874 -6.162 1.00 0.00 H new ATOM 0 HA GLN A 394 -2.142 -1.154 -7.127 1.00 0.00 H new ATOM 0 HB2 GLN A 394 -2.983 -4.031 -7.799 1.00 0.00 H new ATOM 0 HB3 GLN A 394 -3.645 -2.640 -8.635 1.00 0.00 H new ATOM 0 HG2 GLN A 394 -1.852 -2.922 -10.052 1.00 0.00 H new ATOM 0 HG3 GLN A 394 -0.954 -2.072 -8.810 1.00 0.00 H new ATOM 0 HE21 GLN A 394 0.492 -3.318 -7.396 1.00 0.00 H new ATOM 0 HE22 GLN A 394 0.864 -5.009 -7.746 1.00 0.00 H new ATOM 478 N HIS A 395 -4.181 -2.815 -5.154 1.00 0.00 N ATOM 479 CA HIS A 395 -5.469 -2.633 -4.388 1.00 0.00 C ATOM 480 C HIS A 395 -5.330 -1.513 -3.338 1.00 0.00 C ATOM 481 O HIS A 395 -6.280 -0.805 -3.062 1.00 0.00 O ATOM 482 CB HIS A 395 -5.756 -3.972 -3.688 1.00 0.00 C ATOM 483 CG HIS A 395 -6.106 -5.019 -4.713 1.00 0.00 C ATOM 484 ND1 HIS A 395 -6.705 -6.219 -4.363 1.00 0.00 N ATOM 485 CD2 HIS A 395 -5.941 -5.067 -6.076 1.00 0.00 C ATOM 486 CE1 HIS A 395 -6.877 -6.931 -5.492 1.00 0.00 C ATOM 487 NE2 HIS A 395 -6.428 -6.275 -6.565 1.00 0.00 N ATOM 0 H HIS A 395 -3.633 -3.636 -4.897 1.00 0.00 H new ATOM 0 HA HIS A 395 -6.279 -2.350 -5.061 1.00 0.00 H new ATOM 0 HB2 HIS A 395 -4.884 -4.288 -3.115 1.00 0.00 H new ATOM 0 HB3 HIS A 395 -6.577 -3.854 -2.980 1.00 0.00 H new ATOM 0 HD2 HIS A 395 -5.500 -4.285 -6.677 1.00 0.00 H new ATOM 0 HE1 HIS A 395 -7.324 -7.914 -5.526 1.00 0.00 H new ATOM 0 HE2 HIS A 395 -6.440 -6.592 -7.535 1.00 0.00 H new ATOM 496 N PHE A 396 -4.164 -1.351 -2.739 1.00 0.00 N ATOM 497 CA PHE A 396 -3.994 -0.279 -1.705 1.00 0.00 C ATOM 498 C PHE A 396 -2.685 0.484 -1.944 1.00 0.00 C ATOM 499 O PHE A 396 -1.718 -0.072 -2.428 1.00 0.00 O ATOM 500 CB PHE A 396 -3.919 -1.009 -0.355 1.00 0.00 C ATOM 501 CG PHE A 396 -5.106 -1.933 -0.181 1.00 0.00 C ATOM 502 CD1 PHE A 396 -5.038 -3.268 -0.662 1.00 0.00 C ATOM 503 CD2 PHE A 396 -6.283 -1.469 0.466 1.00 0.00 C ATOM 504 CE1 PHE A 396 -6.147 -4.140 -0.497 1.00 0.00 C ATOM 505 CE2 PHE A 396 -7.392 -2.341 0.631 1.00 0.00 C ATOM 506 CZ PHE A 396 -7.324 -3.677 0.149 1.00 0.00 C ATOM 0 H PHE A 396 -3.332 -1.912 -2.923 1.00 0.00 H new ATOM 0 HA PHE A 396 -4.813 0.440 -1.739 1.00 0.00 H new ATOM 0 HB2 PHE A 396 -2.994 -1.582 -0.297 1.00 0.00 H new ATOM 0 HB3 PHE A 396 -3.895 -0.282 0.457 1.00 0.00 H new ATOM 0 HD1 PHE A 396 -4.143 -3.620 -1.153 1.00 0.00 H new ATOM 0 HD2 PHE A 396 -6.334 -0.454 0.832 1.00 0.00 H new ATOM 0 HE1 PHE A 396 -6.095 -5.155 -0.863 1.00 0.00 H new ATOM 0 HE2 PHE A 396 -8.287 -1.989 1.123 1.00 0.00 H new ATOM 0 HZ PHE A 396 -8.168 -4.340 0.274 1.00 0.00 H new ATOM 516 N SER A 397 -2.647 1.751 -1.599 1.00 0.00 N ATOM 517 CA SER A 397 -1.399 2.548 -1.796 1.00 0.00 C ATOM 518 C SER A 397 -0.543 2.546 -0.518 1.00 0.00 C ATOM 519 O SER A 397 -0.997 2.172 0.546 1.00 0.00 O ATOM 520 CB SER A 397 -1.848 3.973 -2.140 1.00 0.00 C ATOM 521 OG SER A 397 -0.812 4.635 -2.852 1.00 0.00 O ATOM 0 H SER A 397 -3.428 2.264 -1.190 1.00 0.00 H new ATOM 0 HA SER A 397 -0.784 2.124 -2.590 1.00 0.00 H new ATOM 0 HB2 SER A 397 -2.757 3.945 -2.741 1.00 0.00 H new ATOM 0 HB3 SER A 397 -2.086 4.521 -1.228 1.00 0.00 H new ATOM 0 HG SER A 397 -1.181 5.041 -3.664 1.00 0.00 H new ATOM 527 N HIS A 398 0.707 2.941 -0.634 1.00 0.00 N ATOM 528 CA HIS A 398 1.611 2.943 0.551 1.00 0.00 C ATOM 529 C HIS A 398 2.450 4.223 0.584 1.00 0.00 C ATOM 530 O HIS A 398 2.632 4.858 -0.432 1.00 0.00 O ATOM 531 CB HIS A 398 2.524 1.726 0.364 1.00 0.00 C ATOM 532 CG HIS A 398 1.717 0.456 0.389 1.00 0.00 C ATOM 533 ND1 HIS A 398 1.341 -0.206 -0.772 1.00 0.00 N ATOM 534 CD2 HIS A 398 1.232 -0.303 1.426 1.00 0.00 C ATOM 535 CE1 HIS A 398 0.663 -1.311 -0.409 1.00 0.00 C ATOM 536 NE2 HIS A 398 0.568 -1.419 0.921 1.00 0.00 N ATOM 0 H HIS A 398 1.135 3.261 -1.503 1.00 0.00 H new ATOM 0 HA HIS A 398 1.051 2.900 1.485 1.00 0.00 H new ATOM 0 HB2 HIS A 398 3.058 1.806 -0.583 1.00 0.00 H new ATOM 0 HB3 HIS A 398 3.275 1.702 1.153 1.00 0.00 H new ATOM 0 HD1 HIS A 398 1.542 0.091 -1.727 1.00 0.00 H new ATOM 0 HD2 HIS A 398 1.348 -0.070 2.474 1.00 0.00 H new ATOM 0 HE1 HIS A 398 0.247 -2.023 -1.106 1.00 0.00 H new ATOM 544 N PRO A 399 2.963 4.562 1.750 1.00 0.00 N ATOM 545 CA PRO A 399 3.812 5.772 1.869 1.00 0.00 C ATOM 546 C PRO A 399 5.054 5.570 0.991 1.00 0.00 C ATOM 547 O PRO A 399 5.580 4.474 0.914 1.00 0.00 O ATOM 548 CB PRO A 399 4.150 5.834 3.359 1.00 0.00 C ATOM 549 CG PRO A 399 3.983 4.429 3.831 1.00 0.00 C ATOM 550 CD PRO A 399 2.833 3.868 3.038 1.00 0.00 C ATOM 0 HA PRO A 399 3.344 6.700 1.540 1.00 0.00 H new ATOM 0 HB2 PRO A 399 5.167 6.191 3.522 1.00 0.00 H new ATOM 0 HB3 PRO A 399 3.485 6.514 3.890 1.00 0.00 H new ATOM 0 HG2 PRO A 399 4.892 3.850 3.667 1.00 0.00 H new ATOM 0 HG3 PRO A 399 3.774 4.397 4.900 1.00 0.00 H new ATOM 0 HD2 PRO A 399 2.908 2.786 2.925 1.00 0.00 H new ATOM 0 HD3 PRO A 399 1.874 4.073 3.514 1.00 0.00 H new ATOM 558 N GLY A 400 5.490 6.584 0.283 1.00 0.00 N ATOM 559 CA GLY A 400 6.651 6.395 -0.632 1.00 0.00 C ATOM 560 C GLY A 400 6.142 6.153 -2.076 1.00 0.00 C ATOM 561 O GLY A 400 6.936 6.038 -2.993 1.00 0.00 O ATOM 0 H GLY A 400 5.095 7.524 0.301 1.00 0.00 H new ATOM 0 HA2 GLY A 400 7.295 7.274 -0.605 1.00 0.00 H new ATOM 0 HA3 GLY A 400 7.253 5.549 -0.301 1.00 0.00 H new ATOM 565 N ASP A 401 4.832 6.102 -2.301 1.00 0.00 N ATOM 566 CA ASP A 401 4.316 5.909 -3.682 1.00 0.00 C ATOM 567 C ASP A 401 3.665 7.220 -4.121 1.00 0.00 C ATOM 568 O ASP A 401 2.997 7.870 -3.337 1.00 0.00 O ATOM 569 CB ASP A 401 3.274 4.789 -3.589 1.00 0.00 C ATOM 570 CG ASP A 401 3.966 3.433 -3.723 1.00 0.00 C ATOM 571 OD1 ASP A 401 4.303 3.070 -4.838 1.00 0.00 O ATOM 572 OD2 ASP A 401 4.147 2.781 -2.709 1.00 0.00 O ATOM 0 H ASP A 401 4.116 6.187 -1.580 1.00 0.00 H new ATOM 0 HA ASP A 401 5.092 5.646 -4.400 1.00 0.00 H new ATOM 0 HB2 ASP A 401 2.747 4.847 -2.637 1.00 0.00 H new ATOM 0 HB3 ASP A 401 2.527 4.907 -4.374 1.00 0.00 H new ATOM 577 N SER A 402 3.864 7.635 -5.348 1.00 0.00 N ATOM 578 CA SER A 402 3.260 8.943 -5.798 1.00 0.00 C ATOM 579 C SER A 402 1.742 9.022 -5.518 1.00 0.00 C ATOM 580 O SER A 402 1.202 10.111 -5.444 1.00 0.00 O ATOM 581 CB SER A 402 3.528 9.064 -7.307 1.00 0.00 C ATOM 582 OG SER A 402 4.671 9.890 -7.512 1.00 0.00 O ATOM 0 H SER A 402 4.409 7.139 -6.053 1.00 0.00 H new ATOM 0 HA SER A 402 3.713 9.762 -5.240 1.00 0.00 H new ATOM 0 HB2 SER A 402 3.694 8.078 -7.740 1.00 0.00 H new ATOM 0 HB3 SER A 402 2.660 9.491 -7.810 1.00 0.00 H new ATOM 0 HG SER A 402 4.849 9.970 -8.472 1.00 0.00 H new ATOM 588 N ASP A 403 1.031 7.914 -5.385 1.00 0.00 N ATOM 589 CA ASP A 403 -0.452 8.020 -5.144 1.00 0.00 C ATOM 590 C ASP A 403 -0.860 7.752 -3.679 1.00 0.00 C ATOM 591 O ASP A 403 -2.036 7.575 -3.417 1.00 0.00 O ATOM 592 CB ASP A 403 -1.087 6.964 -6.058 1.00 0.00 C ATOM 593 CG ASP A 403 -1.078 7.460 -7.506 1.00 0.00 C ATOM 594 OD1 ASP A 403 -1.611 8.530 -7.751 1.00 0.00 O ATOM 595 OD2 ASP A 403 -0.541 6.758 -8.348 1.00 0.00 O ATOM 0 H ASP A 403 1.404 6.966 -5.432 1.00 0.00 H new ATOM 0 HA ASP A 403 -0.786 9.036 -5.354 1.00 0.00 H new ATOM 0 HB2 ASP A 403 -0.538 6.026 -5.982 1.00 0.00 H new ATOM 0 HB3 ASP A 403 -2.110 6.761 -5.740 1.00 0.00 H new ATOM 600 N TYR A 404 0.061 7.695 -2.720 1.00 0.00 N ATOM 601 CA TYR A 404 -0.360 7.419 -1.283 1.00 0.00 C ATOM 602 C TYR A 404 -1.560 8.302 -0.881 1.00 0.00 C ATOM 603 O TYR A 404 -1.540 9.504 -1.068 1.00 0.00 O ATOM 604 CB TYR A 404 0.851 7.741 -0.381 1.00 0.00 C ATOM 605 CG TYR A 404 0.578 7.265 1.033 1.00 0.00 C ATOM 606 CD1 TYR A 404 0.064 5.957 1.263 1.00 0.00 C ATOM 607 CD2 TYR A 404 0.835 8.127 2.135 1.00 0.00 C ATOM 608 CE1 TYR A 404 -0.192 5.514 2.587 1.00 0.00 C ATOM 609 CE2 TYR A 404 0.577 7.681 3.462 1.00 0.00 C ATOM 610 CZ TYR A 404 0.063 6.377 3.687 1.00 0.00 C ATOM 611 OH TYR A 404 -0.189 5.945 4.974 1.00 0.00 O ATOM 0 H TYR A 404 1.063 7.824 -2.864 1.00 0.00 H new ATOM 0 HA TYR A 404 -0.666 6.378 -1.176 1.00 0.00 H new ATOM 0 HB2 TYR A 404 1.746 7.257 -0.771 1.00 0.00 H new ATOM 0 HB3 TYR A 404 1.043 8.814 -0.383 1.00 0.00 H new ATOM 0 HD1 TYR A 404 -0.132 5.301 0.428 1.00 0.00 H new ATOM 0 HD2 TYR A 404 1.226 9.119 1.965 1.00 0.00 H new ATOM 0 HE1 TYR A 404 -0.581 4.521 2.758 1.00 0.00 H new ATOM 0 HE2 TYR A 404 0.773 8.335 4.299 1.00 0.00 H new ATOM 0 HH TYR A 404 0.041 6.656 5.608 1.00 0.00 H new