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 126:sc= 0.566 USER MOD Set 1.2: A 385 CYS SG : rot 119:sc= -0.774 USER MOD Set 1.3: A 392 HIS : no HE2:sc= 0.15 K(o=-1.2,f=-1.7) USER MOD Set 1.4: A 398 HIS : no HE2:sc= -1.15 K(o=-1.2,f=-2) 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 USER MOD Single : A 380 MET CE :methyl -159:sc= -0.106 (180deg=-1.15) USER MOD Single : A 381 TYR OH : rot 180:sc= -0.235 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 K(o=0,f=-2.6!) USER MOD Single : A 394 GLN : amide:sc= -1.79 K(o=-1.8,f=-2.3!) USER MOD Single : A 395 HIS : no HD1:sc= -0.0111 X(o=-0.011,f=0) USER MOD Single : A 397 SER OG : rot 163:sc= -0.495 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 -4.152 6.101 -10.996 1.00 0.00 N ATOM 138 CA VAL A 374 -5.296 6.385 -10.084 1.00 0.00 C ATOM 139 C VAL A 374 -4.786 6.582 -8.648 1.00 0.00 C ATOM 140 O VAL A 374 -3.690 6.170 -8.316 1.00 0.00 O ATOM 141 CB VAL A 374 -6.198 5.147 -10.172 1.00 0.00 C ATOM 142 CG1 VAL A 374 -7.430 5.343 -9.286 1.00 0.00 C ATOM 143 CG2 VAL A 374 -6.649 4.939 -11.621 1.00 0.00 C ATOM 0 HA VAL A 374 -5.831 7.293 -10.361 1.00 0.00 H new ATOM 0 HB VAL A 374 -5.639 4.274 -9.834 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -8.069 4.462 -9.351 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -7.116 5.488 -8.252 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -7.985 6.219 -9.623 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -7.289 4.059 -11.680 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -7.203 5.815 -11.959 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -5.775 4.795 -12.257 1.00 0.00 H new ATOM 153 N LYS A 375 -5.571 7.200 -7.792 1.00 0.00 N ATOM 154 CA LYS A 375 -5.112 7.404 -6.374 1.00 0.00 C ATOM 155 C LYS A 375 -5.476 6.177 -5.531 1.00 0.00 C ATOM 156 O LYS A 375 -6.533 6.131 -4.931 1.00 0.00 O ATOM 157 CB LYS A 375 -5.852 8.640 -5.847 1.00 0.00 C ATOM 158 CG LYS A 375 -5.180 9.908 -6.373 1.00 0.00 C ATOM 159 CD LYS A 375 -5.603 10.144 -7.825 1.00 0.00 C ATOM 160 CE LYS A 375 -5.187 11.553 -8.260 1.00 0.00 C ATOM 161 NZ LYS A 375 -4.012 11.350 -9.154 1.00 0.00 N ATOM 0 H LYS A 375 -6.497 7.568 -8.008 1.00 0.00 H new ATOM 0 HA LYS A 375 -4.032 7.541 -6.322 1.00 0.00 H new ATOM 0 HB2 LYS A 375 -6.895 8.613 -6.162 1.00 0.00 H new ATOM 0 HB3 LYS A 375 -5.848 8.640 -4.757 1.00 0.00 H new ATOM 0 HG2 LYS A 375 -5.460 10.763 -5.758 1.00 0.00 H new ATOM 0 HG3 LYS A 375 -4.096 9.811 -6.310 1.00 0.00 H new ATOM 0 HD2 LYS A 375 -5.140 9.401 -8.474 1.00 0.00 H new ATOM 0 HD3 LYS A 375 -6.682 10.026 -7.924 1.00 0.00 H new ATOM 0 HE2 LYS A 375 -5.998 12.060 -8.783 1.00 0.00 H new ATOM 0 HE3 LYS A 375 -4.927 12.171 -7.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 -3.670 12.272 -9.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 -3.254 10.872 -8.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 -4.291 10.765 -9.967 1.00 0.00 H new ATOM 175 N ARG A 376 -4.613 5.179 -5.475 1.00 0.00 N ATOM 176 CA ARG A 376 -4.930 3.954 -4.658 1.00 0.00 C ATOM 177 C ARG A 376 -5.349 4.345 -3.235 1.00 0.00 C ATOM 178 O ARG A 376 -4.882 5.327 -2.690 1.00 0.00 O ATOM 179 CB ARG A 376 -3.651 3.107 -4.598 1.00 0.00 C ATOM 180 CG ARG A 376 -3.706 2.020 -5.668 1.00 0.00 C ATOM 181 CD ARG A 376 -2.400 1.216 -5.637 1.00 0.00 C ATOM 182 NE ARG A 376 -1.315 2.208 -5.976 1.00 0.00 N ATOM 183 CZ ARG A 376 -0.142 2.200 -5.359 1.00 0.00 C ATOM 184 NH1 ARG A 376 0.173 1.280 -4.479 1.00 0.00 N ATOM 185 NH2 ARG A 376 0.745 3.116 -5.654 1.00 0.00 N ATOM 0 H ARG A 376 -3.713 5.160 -5.954 1.00 0.00 H new ATOM 0 HA ARG A 376 -5.753 3.402 -5.111 1.00 0.00 H new ATOM 0 HB2 ARG A 376 -2.777 3.739 -4.752 1.00 0.00 H new ATOM 0 HB3 ARG A 376 -3.548 2.655 -3.611 1.00 0.00 H new ATOM 0 HG2 ARG A 376 -4.557 1.362 -5.491 1.00 0.00 H new ATOM 0 HG3 ARG A 376 -3.848 2.468 -6.652 1.00 0.00 H new ATOM 0 HD2 ARG A 376 -2.234 0.772 -4.655 1.00 0.00 H new ATOM 0 HD3 ARG A 376 -2.424 0.398 -6.357 1.00 0.00 H new ATOM 0 HE ARG A 376 -1.489 2.905 -6.701 1.00 0.00 H new ATOM 0 HH11 ARG A 376 -0.494 0.542 -4.252 1.00 0.00 H new ATOM 0 HH12 ARG A 376 1.085 1.302 -4.022 1.00 0.00 H new ATOM 0 HH21 ARG A 376 0.531 3.827 -6.353 1.00 0.00 H new ATOM 0 HH22 ARG A 376 1.651 3.119 -5.185 1.00 0.00 H new ATOM 199 N THR A 377 -6.211 3.567 -2.629 1.00 0.00 N ATOM 200 CA THR A 377 -6.642 3.880 -1.230 1.00 0.00 C ATOM 201 C THR A 377 -5.514 3.435 -0.285 1.00 0.00 C ATOM 202 O THR A 377 -5.003 2.339 -0.417 1.00 0.00 O ATOM 203 CB THR A 377 -7.951 3.076 -1.020 1.00 0.00 C ATOM 204 OG1 THR A 377 -9.031 3.793 -1.602 1.00 0.00 O ATOM 205 CG2 THR A 377 -8.247 2.852 0.470 1.00 0.00 C ATOM 0 H THR A 377 -6.633 2.734 -3.039 1.00 0.00 H new ATOM 0 HA THR A 377 -6.826 4.937 -1.038 1.00 0.00 H new ATOM 0 HB THR A 377 -7.830 2.101 -1.493 1.00 0.00 H new ATOM 0 HG1 THR A 377 -9.863 3.291 -1.475 1.00 0.00 H new ATOM 0 HG21 THR A 377 -9.172 2.285 0.576 1.00 0.00 H new ATOM 0 HG22 THR A 377 -7.427 2.296 0.924 1.00 0.00 H new ATOM 0 HG23 THR A 377 -8.353 3.815 0.969 1.00 0.00 H new ATOM 213 N SER A 378 -5.098 4.272 0.651 1.00 0.00 N ATOM 214 CA SER A 378 -3.969 3.864 1.579 1.00 0.00 C ATOM 215 C SER A 378 -4.244 2.476 2.183 1.00 0.00 C ATOM 216 O SER A 378 -5.385 2.067 2.295 1.00 0.00 O ATOM 217 CB SER A 378 -3.913 4.917 2.695 1.00 0.00 C ATOM 218 OG SER A 378 -3.329 4.340 3.859 1.00 0.00 O ATOM 0 H SER A 378 -5.481 5.203 0.813 1.00 0.00 H new ATOM 0 HA SER A 378 -3.024 3.808 1.038 1.00 0.00 H new ATOM 0 HB2 SER A 378 -3.328 5.778 2.370 1.00 0.00 H new ATOM 0 HB3 SER A 378 -4.916 5.279 2.919 1.00 0.00 H new ATOM 0 HG SER A 378 -3.291 5.011 4.573 1.00 0.00 H new ATOM 224 N CYS A 379 -3.220 1.745 2.572 1.00 0.00 N ATOM 225 CA CYS A 379 -3.465 0.380 3.165 1.00 0.00 C ATOM 226 C CYS A 379 -3.890 0.500 4.639 1.00 0.00 C ATOM 227 O CYS A 379 -3.627 1.499 5.282 1.00 0.00 O ATOM 228 CB CYS A 379 -2.132 -0.374 3.061 1.00 0.00 C ATOM 229 SG CYS A 379 -2.439 -2.154 2.983 1.00 0.00 S ATOM 0 H CYS A 379 -2.241 2.026 2.507 1.00 0.00 H new ATOM 0 HA CYS A 379 -4.265 -0.141 2.638 1.00 0.00 H new ATOM 0 HB2 CYS A 379 -1.589 -0.050 2.173 1.00 0.00 H new ATOM 0 HB3 CYS A 379 -1.504 -0.141 3.921 1.00 0.00 H new ATOM 0 HG CYS A 379 -1.850 -2.651 1.936 1.00 0.00 H new ATOM 234 N MET A 380 -4.533 -0.516 5.185 1.00 0.00 N ATOM 235 CA MET A 380 -4.955 -0.442 6.633 1.00 0.00 C ATOM 236 C MET A 380 -3.729 -0.263 7.550 1.00 0.00 C ATOM 237 O MET A 380 -3.846 0.285 8.631 1.00 0.00 O ATOM 238 CB MET A 380 -5.655 -1.770 6.967 1.00 0.00 C ATOM 239 CG MET A 380 -6.893 -1.942 6.084 1.00 0.00 C ATOM 240 SD MET A 380 -7.976 -3.201 6.807 1.00 0.00 S ATOM 241 CE MET A 380 -6.758 -4.540 6.880 1.00 0.00 C ATOM 0 H MET A 380 -4.781 -1.379 4.701 1.00 0.00 H new ATOM 0 HA MET A 380 -5.617 0.409 6.790 1.00 0.00 H new ATOM 0 HB2 MET A 380 -4.968 -2.602 6.812 1.00 0.00 H new ATOM 0 HB3 MET A 380 -5.942 -1.785 8.018 1.00 0.00 H new ATOM 0 HG2 MET A 380 -7.425 -0.995 5.997 1.00 0.00 H new ATOM 0 HG3 MET A 380 -6.597 -2.236 5.077 1.00 0.00 H new ATOM 0 HE1 MET A 380 -7.274 -5.498 6.938 1.00 0.00 H new ATOM 0 HE2 MET A 380 -6.137 -4.516 5.985 1.00 0.00 H new ATOM 0 HE3 MET A 380 -6.129 -4.412 7.761 1.00 0.00 H new ATOM 251 N TYR A 381 -2.554 -0.707 7.136 1.00 0.00 N ATOM 252 CA TYR A 381 -1.349 -0.533 8.009 1.00 0.00 C ATOM 253 C TYR A 381 -0.667 0.822 7.751 1.00 0.00 C ATOM 254 O TYR A 381 0.079 1.296 8.589 1.00 0.00 O ATOM 255 CB TYR A 381 -0.402 -1.691 7.675 1.00 0.00 C ATOM 256 CG TYR A 381 -0.950 -2.960 8.282 1.00 0.00 C ATOM 257 CD1 TYR A 381 -0.684 -3.267 9.644 1.00 0.00 C ATOM 258 CD2 TYR A 381 -1.742 -3.839 7.497 1.00 0.00 C ATOM 259 CE1 TYR A 381 -1.211 -4.455 10.219 1.00 0.00 C ATOM 260 CE2 TYR A 381 -2.267 -5.028 8.071 1.00 0.00 C ATOM 261 CZ TYR A 381 -2.002 -5.334 9.433 1.00 0.00 C ATOM 262 OH TYR A 381 -2.514 -6.488 9.993 1.00 0.00 O ATOM 0 H TYR A 381 -2.385 -1.174 6.245 1.00 0.00 H new ATOM 0 HA TYR A 381 -1.628 -0.543 9.063 1.00 0.00 H new ATOM 0 HB2 TYR A 381 -0.306 -1.800 6.595 1.00 0.00 H new ATOM 0 HB3 TYR A 381 0.595 -1.487 8.064 1.00 0.00 H new ATOM 0 HD1 TYR A 381 -0.082 -2.598 10.241 1.00 0.00 H new ATOM 0 HD2 TYR A 381 -1.946 -3.604 6.463 1.00 0.00 H new ATOM 0 HE1 TYR A 381 -1.010 -4.689 11.254 1.00 0.00 H new ATOM 0 HE2 TYR A 381 -2.867 -5.698 7.473 1.00 0.00 H new ATOM 0 HH TYR A 381 -3.033 -6.976 9.320 1.00 0.00 H new ATOM 272 N GLY A 382 -0.906 1.466 6.618 1.00 0.00 N ATOM 273 CA GLY A 382 -0.259 2.783 6.363 1.00 0.00 C ATOM 274 C GLY A 382 1.257 2.598 6.235 1.00 0.00 C ATOM 275 O GLY A 382 1.765 2.382 5.155 1.00 0.00 O ATOM 0 H GLY A 382 -1.517 1.130 5.874 1.00 0.00 H new ATOM 0 HA2 GLY A 382 -0.659 3.225 5.451 1.00 0.00 H new ATOM 0 HA3 GLY A 382 -0.483 3.473 7.177 1.00 0.00 H new ATOM 279 N ALA A 383 1.982 2.668 7.329 1.00 0.00 N ATOM 280 CA ALA A 383 3.465 2.489 7.251 1.00 0.00 C ATOM 281 C ALA A 383 3.928 1.127 7.809 1.00 0.00 C ATOM 282 O ALA A 383 5.118 0.878 7.873 1.00 0.00 O ATOM 283 CB ALA A 383 4.048 3.630 8.085 1.00 0.00 C ATOM 0 H ALA A 383 1.612 2.840 8.264 1.00 0.00 H new ATOM 0 HA ALA A 383 3.800 2.507 6.214 1.00 0.00 H new ATOM 0 HB1 ALA A 383 5.136 3.567 8.077 1.00 0.00 H new ATOM 0 HB2 ALA A 383 3.736 4.585 7.663 1.00 0.00 H new ATOM 0 HB3 ALA A 383 3.688 3.552 9.111 1.00 0.00 H new ATOM 289 N ASN A 384 3.035 0.247 8.234 1.00 0.00 N ATOM 290 CA ASN A 384 3.501 -1.060 8.791 1.00 0.00 C ATOM 291 C ASN A 384 2.938 -2.271 8.014 1.00 0.00 C ATOM 292 O ASN A 384 2.854 -3.346 8.566 1.00 0.00 O ATOM 293 CB ASN A 384 2.976 -1.066 10.227 1.00 0.00 C ATOM 294 CG ASN A 384 3.963 -0.326 11.140 1.00 0.00 C ATOM 295 OD1 ASN A 384 4.954 -0.890 11.557 1.00 0.00 O ATOM 296 ND2 ASN A 384 3.737 0.923 11.470 1.00 0.00 N ATOM 0 H ASN A 384 2.024 0.381 8.217 1.00 0.00 H new ATOM 0 HA ASN A 384 4.585 -1.152 8.723 1.00 0.00 H new ATOM 0 HB2 ASN A 384 1.998 -0.587 10.269 1.00 0.00 H new ATOM 0 HB3 ASN A 384 2.844 -2.091 10.572 1.00 0.00 H new ATOM 0 HD21 ASN A 384 4.393 1.417 12.075 1.00 0.00 H new ATOM 0 HD22 ASN A 384 2.906 1.400 11.122 1.00 0.00 H new ATOM 303 N CYS A 385 2.533 -2.118 6.760 1.00 0.00 N ATOM 304 CA CYS A 385 1.966 -3.301 5.991 1.00 0.00 C ATOM 305 C CYS A 385 3.004 -4.449 5.910 1.00 0.00 C ATOM 306 O CYS A 385 3.690 -4.599 4.917 1.00 0.00 O ATOM 307 CB CYS A 385 1.641 -2.772 4.576 1.00 0.00 C ATOM 308 SG CYS A 385 0.785 -4.042 3.608 1.00 0.00 S ATOM 0 H CYS A 385 2.568 -1.241 6.241 1.00 0.00 H new ATOM 0 HA CYS A 385 1.081 -3.705 6.483 1.00 0.00 H new ATOM 0 HB2 CYS A 385 1.019 -1.880 4.648 1.00 0.00 H new ATOM 0 HB3 CYS A 385 2.561 -2.479 4.070 1.00 0.00 H new ATOM 0 HG CYS A 385 -0.392 -3.608 3.267 1.00 0.00 H new ATOM 313 N TYR A 386 3.139 -5.240 6.958 1.00 0.00 N ATOM 314 CA TYR A 386 4.154 -6.364 6.953 1.00 0.00 C ATOM 315 C TYR A 386 3.986 -7.298 5.736 1.00 0.00 C ATOM 316 O TYR A 386 4.953 -7.868 5.264 1.00 0.00 O ATOM 317 CB TYR A 386 3.940 -7.156 8.265 1.00 0.00 C ATOM 318 CG TYR A 386 2.594 -7.852 8.241 1.00 0.00 C ATOM 319 CD1 TYR A 386 2.470 -9.126 7.624 1.00 0.00 C ATOM 320 CD2 TYR A 386 1.456 -7.231 8.822 1.00 0.00 C ATOM 321 CE1 TYR A 386 1.210 -9.781 7.590 1.00 0.00 C ATOM 322 CE2 TYR A 386 0.194 -7.885 8.787 1.00 0.00 C ATOM 323 CZ TYR A 386 0.071 -9.160 8.171 1.00 0.00 C ATOM 324 OH TYR A 386 -1.154 -9.794 8.135 1.00 0.00 O ATOM 0 H TYR A 386 2.593 -5.159 7.816 1.00 0.00 H new ATOM 0 HA TYR A 386 5.161 -5.953 6.884 1.00 0.00 H new ATOM 0 HB2 TYR A 386 4.736 -7.891 8.389 1.00 0.00 H new ATOM 0 HB3 TYR A 386 3.994 -6.481 9.119 1.00 0.00 H new ATOM 0 HD1 TYR A 386 3.335 -9.597 7.180 1.00 0.00 H new ATOM 0 HD2 TYR A 386 1.549 -6.262 9.290 1.00 0.00 H new ATOM 0 HE1 TYR A 386 1.117 -10.750 7.123 1.00 0.00 H new ATOM 0 HE2 TYR A 386 -0.671 -7.413 9.229 1.00 0.00 H new ATOM 0 HH TYR A 386 -1.825 -9.234 8.577 1.00 0.00 H new ATOM 334 N ARG A 387 2.782 -7.468 5.224 1.00 0.00 N ATOM 335 CA ARG A 387 2.612 -8.381 4.039 1.00 0.00 C ATOM 336 C ARG A 387 3.090 -7.663 2.769 1.00 0.00 C ATOM 337 O ARG A 387 3.235 -6.454 2.763 1.00 0.00 O ATOM 338 CB ARG A 387 1.116 -8.749 3.954 1.00 0.00 C ATOM 339 CG ARG A 387 0.261 -7.500 3.688 1.00 0.00 C ATOM 340 CD ARG A 387 -0.776 -7.796 2.595 1.00 0.00 C ATOM 341 NE ARG A 387 -2.107 -7.620 3.256 1.00 0.00 N ATOM 342 CZ ARG A 387 -2.623 -8.559 4.036 1.00 0.00 C ATOM 343 NH1 ARG A 387 -1.994 -9.691 4.255 1.00 0.00 N ATOM 344 NH2 ARG A 387 -3.786 -8.362 4.600 1.00 0.00 N ATOM 0 H ARG A 387 1.929 -7.026 5.566 1.00 0.00 H new ATOM 0 HA ARG A 387 3.205 -9.290 4.143 1.00 0.00 H new ATOM 0 HB2 ARG A 387 0.961 -9.478 3.158 1.00 0.00 H new ATOM 0 HB3 ARG A 387 0.799 -9.221 4.884 1.00 0.00 H new ATOM 0 HG2 ARG A 387 -0.242 -7.192 4.604 1.00 0.00 H new ATOM 0 HG3 ARG A 387 0.899 -6.671 3.381 1.00 0.00 H new ATOM 0 HD2 ARG A 387 -0.663 -7.116 1.751 1.00 0.00 H new ATOM 0 HD3 ARG A 387 -0.660 -8.808 2.207 1.00 0.00 H new ATOM 0 HE ARG A 387 -2.629 -6.757 3.103 1.00 0.00 H new ATOM 0 HH11 ARG A 387 -1.087 -9.863 3.821 1.00 0.00 H new ATOM 0 HH12 ARG A 387 -2.412 -10.398 4.860 1.00 0.00 H new ATOM 0 HH21 ARG A 387 -4.290 -7.490 4.438 1.00 0.00 H new ATOM 0 HH22 ARG A 387 -4.189 -9.080 5.202 1.00 0.00 H new ATOM 358 N LYS A 388 3.348 -8.387 1.700 1.00 0.00 N ATOM 359 CA LYS A 388 3.829 -7.713 0.455 1.00 0.00 C ATOM 360 C LYS A 388 3.463 -8.530 -0.797 1.00 0.00 C ATOM 361 O LYS A 388 4.193 -9.415 -1.203 1.00 0.00 O ATOM 362 CB LYS A 388 5.354 -7.603 0.613 1.00 0.00 C ATOM 363 CG LYS A 388 5.980 -8.989 0.825 1.00 0.00 C ATOM 364 CD LYS A 388 7.334 -8.834 1.518 1.00 0.00 C ATOM 365 CE LYS A 388 8.310 -8.120 0.579 1.00 0.00 C ATOM 366 NZ LYS A 388 9.664 -8.475 1.091 1.00 0.00 N ATOM 0 H LYS A 388 3.247 -9.400 1.639 1.00 0.00 H new ATOM 0 HA LYS A 388 3.364 -6.736 0.324 1.00 0.00 H new ATOM 0 HB2 LYS A 388 5.784 -7.136 -0.274 1.00 0.00 H new ATOM 0 HB3 LYS A 388 5.591 -6.958 1.459 1.00 0.00 H new ATOM 0 HG2 LYS A 388 5.319 -9.610 1.429 1.00 0.00 H new ATOM 0 HG3 LYS A 388 6.105 -9.494 -0.133 1.00 0.00 H new ATOM 0 HD2 LYS A 388 7.219 -8.266 2.441 1.00 0.00 H new ATOM 0 HD3 LYS A 388 7.728 -9.812 1.793 1.00 0.00 H new ATOM 0 HE2 LYS A 388 8.179 -8.449 -0.452 1.00 0.00 H new ATOM 0 HE3 LYS A 388 8.153 -7.041 0.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 388 10.389 -8.022 0.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 388 9.762 -8.143 2.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 388 9.787 -9.507 1.061 1.00 0.00 H new ATOM 380 N ASN A 389 2.345 -8.229 -1.422 1.00 0.00 N ATOM 381 CA ASN A 389 1.950 -8.972 -2.653 1.00 0.00 C ATOM 382 C ASN A 389 1.915 -8.002 -3.838 1.00 0.00 C ATOM 383 O ASN A 389 1.691 -6.823 -3.648 1.00 0.00 O ATOM 384 CB ASN A 389 0.550 -9.514 -2.367 1.00 0.00 C ATOM 385 CG ASN A 389 0.659 -10.874 -1.668 1.00 0.00 C ATOM 386 OD1 ASN A 389 1.518 -11.066 -0.830 1.00 0.00 O ATOM 387 ND2 ASN A 389 -0.177 -11.837 -1.974 1.00 0.00 N ATOM 0 H ASN A 389 1.694 -7.501 -1.129 1.00 0.00 H new ATOM 0 HA ASN A 389 2.646 -9.774 -2.900 1.00 0.00 H new ATOM 0 HB2 ASN A 389 -0.001 -8.814 -1.739 1.00 0.00 H new ATOM 0 HB3 ASN A 389 -0.009 -9.615 -3.297 1.00 0.00 H new ATOM 0 HD21 ASN A 389 -0.105 -12.742 -1.509 1.00 0.00 H new ATOM 0 HD22 ASN A 389 -0.900 -11.681 -2.677 1.00 0.00 H new ATOM 394 N PRO A 390 2.126 -8.514 -5.030 1.00 0.00 N ATOM 395 CA PRO A 390 2.104 -7.638 -6.222 1.00 0.00 C ATOM 396 C PRO A 390 0.688 -7.068 -6.456 1.00 0.00 C ATOM 397 O PRO A 390 0.457 -5.900 -6.214 1.00 0.00 O ATOM 398 CB PRO A 390 2.593 -8.548 -7.355 1.00 0.00 C ATOM 399 CG PRO A 390 2.338 -9.949 -6.887 1.00 0.00 C ATOM 400 CD PRO A 390 2.392 -9.922 -5.381 1.00 0.00 C ATOM 0 HA PRO A 390 2.735 -6.754 -6.130 1.00 0.00 H new ATOM 0 HB2 PRO A 390 2.058 -8.341 -8.282 1.00 0.00 H new ATOM 0 HB3 PRO A 390 3.652 -8.389 -7.556 1.00 0.00 H new ATOM 0 HG2 PRO A 390 1.366 -10.301 -7.233 1.00 0.00 H new ATOM 0 HG3 PRO A 390 3.086 -10.633 -7.288 1.00 0.00 H new ATOM 0 HD2 PRO A 390 1.647 -10.588 -4.945 1.00 0.00 H new ATOM 0 HD3 PRO A 390 3.365 -10.247 -5.012 1.00 0.00 H new ATOM 408 N VAL A 391 -0.261 -7.863 -6.916 1.00 0.00 N ATOM 409 CA VAL A 391 -1.665 -7.337 -7.154 1.00 0.00 C ATOM 410 C VAL A 391 -2.165 -6.513 -5.942 1.00 0.00 C ATOM 411 O VAL A 391 -2.939 -5.589 -6.107 1.00 0.00 O ATOM 412 CB VAL A 391 -2.555 -8.577 -7.378 1.00 0.00 C ATOM 413 CG1 VAL A 391 -4.032 -8.170 -7.485 1.00 0.00 C ATOM 414 CG2 VAL A 391 -2.133 -9.275 -8.675 1.00 0.00 C ATOM 0 H VAL A 391 -0.130 -8.850 -7.138 1.00 0.00 H new ATOM 0 HA VAL A 391 -1.692 -6.668 -8.014 1.00 0.00 H new ATOM 0 HB VAL A 391 -2.435 -9.251 -6.530 1.00 0.00 H new ATOM 0 HG11 VAL A 391 -4.644 -9.058 -7.643 1.00 0.00 H new ATOM 0 HG12 VAL A 391 -4.341 -7.676 -6.564 1.00 0.00 H new ATOM 0 HG13 VAL A 391 -4.161 -7.487 -8.324 1.00 0.00 H new ATOM 0 HG21 VAL A 391 -2.760 -10.152 -8.837 1.00 0.00 H new ATOM 0 HG22 VAL A 391 -2.248 -8.587 -9.513 1.00 0.00 H new ATOM 0 HG23 VAL A 391 -1.090 -9.583 -8.600 1.00 0.00 H new ATOM 424 N HIS A 392 -1.711 -6.808 -4.737 1.00 0.00 N ATOM 425 CA HIS A 392 -2.148 -5.995 -3.544 1.00 0.00 C ATOM 426 C HIS A 392 -1.602 -4.555 -3.678 1.00 0.00 C ATOM 427 O HIS A 392 -2.269 -3.604 -3.318 1.00 0.00 O ATOM 428 CB HIS A 392 -1.525 -6.707 -2.318 1.00 0.00 C ATOM 429 CG HIS A 392 -1.642 -5.866 -1.073 1.00 0.00 C ATOM 430 ND1 HIS A 392 -2.704 -5.987 -0.191 1.00 0.00 N ATOM 431 CD2 HIS A 392 -0.821 -4.904 -0.544 1.00 0.00 C ATOM 432 CE1 HIS A 392 -2.492 -5.121 0.817 1.00 0.00 C ATOM 433 NE2 HIS A 392 -1.357 -4.436 0.651 1.00 0.00 N ATOM 0 H HIS A 392 -1.064 -7.568 -4.530 1.00 0.00 H new ATOM 0 HA HIS A 392 -3.232 -5.925 -3.455 1.00 0.00 H new ATOM 0 HB2 HIS A 392 -2.022 -7.664 -2.160 1.00 0.00 H new ATOM 0 HB3 HIS A 392 -0.475 -6.922 -2.516 1.00 0.00 H new ATOM 0 HD1 HIS A 392 -3.500 -6.617 -0.288 1.00 0.00 H new ATOM 0 HD2 HIS A 392 0.102 -4.561 -0.988 1.00 0.00 H new ATOM 0 HE1 HIS A 392 -3.158 -4.995 1.658 1.00 0.00 H new ATOM 441 N PHE A 393 -0.407 -4.390 -4.217 1.00 0.00 N ATOM 442 CA PHE A 393 0.145 -2.999 -4.389 1.00 0.00 C ATOM 443 C PHE A 393 -0.761 -2.190 -5.331 1.00 0.00 C ATOM 444 O PHE A 393 -0.786 -0.977 -5.266 1.00 0.00 O ATOM 445 CB PHE A 393 1.553 -3.137 -4.999 1.00 0.00 C ATOM 446 CG PHE A 393 2.583 -3.099 -3.896 1.00 0.00 C ATOM 447 CD1 PHE A 393 2.823 -1.888 -3.195 1.00 0.00 C ATOM 448 CD2 PHE A 393 3.306 -4.273 -3.554 1.00 0.00 C ATOM 449 CE1 PHE A 393 3.788 -1.850 -2.152 1.00 0.00 C ATOM 450 CE2 PHE A 393 4.271 -4.236 -2.512 1.00 0.00 C ATOM 451 CZ PHE A 393 4.512 -3.023 -1.811 1.00 0.00 C ATOM 0 H PHE A 393 0.199 -5.144 -4.539 1.00 0.00 H new ATOM 0 HA PHE A 393 0.190 -2.479 -3.432 1.00 0.00 H new ATOM 0 HB2 PHE A 393 1.631 -4.073 -5.553 1.00 0.00 H new ATOM 0 HB3 PHE A 393 1.734 -2.330 -5.709 1.00 0.00 H new ATOM 0 HD1 PHE A 393 2.272 -0.996 -3.454 1.00 0.00 H new ATOM 0 HD2 PHE A 393 3.122 -5.194 -4.087 1.00 0.00 H new ATOM 0 HE1 PHE A 393 3.971 -0.929 -1.619 1.00 0.00 H new ATOM 0 HE2 PHE A 393 4.821 -5.129 -2.253 1.00 0.00 H new ATOM 0 HZ PHE A 393 5.246 -2.994 -1.019 1.00 0.00 H new ATOM 461 N GLN A 394 -1.511 -2.841 -6.204 1.00 0.00 N ATOM 462 CA GLN A 394 -2.408 -2.061 -7.130 1.00 0.00 C ATOM 463 C GLN A 394 -3.717 -1.660 -6.425 1.00 0.00 C ATOM 464 O GLN A 394 -4.335 -0.678 -6.795 1.00 0.00 O ATOM 465 CB GLN A 394 -2.723 -2.980 -8.322 1.00 0.00 C ATOM 466 CG GLN A 394 -1.537 -3.001 -9.288 1.00 0.00 C ATOM 467 CD GLN A 394 -0.689 -4.247 -9.023 1.00 0.00 C ATOM 468 OE1 GLN A 394 -0.910 -5.281 -9.621 1.00 0.00 O ATOM 469 NE2 GLN A 394 0.282 -4.199 -8.147 1.00 0.00 N ATOM 0 H GLN A 394 -1.540 -3.855 -6.313 1.00 0.00 H new ATOM 0 HA GLN A 394 -1.914 -1.143 -7.449 1.00 0.00 H new ATOM 0 HB2 GLN A 394 -2.934 -3.989 -7.969 1.00 0.00 H new ATOM 0 HB3 GLN A 394 -3.617 -2.629 -8.837 1.00 0.00 H new ATOM 0 HG2 GLN A 394 -1.893 -3.002 -10.318 1.00 0.00 H new ATOM 0 HG3 GLN A 394 -0.933 -2.103 -9.160 1.00 0.00 H new ATOM 0 HE21 GLN A 394 0.471 -3.333 -7.642 1.00 0.00 H new ATOM 0 HE22 GLN A 394 0.850 -5.028 -7.969 1.00 0.00 H new ATOM 478 N HIS A 395 -4.161 -2.404 -5.432 1.00 0.00 N ATOM 479 CA HIS A 395 -5.450 -2.033 -4.750 1.00 0.00 C ATOM 480 C HIS A 395 -5.207 -1.111 -3.546 1.00 0.00 C ATOM 481 O HIS A 395 -5.981 -0.202 -3.302 1.00 0.00 O ATOM 482 CB HIS A 395 -6.064 -3.348 -4.274 1.00 0.00 C ATOM 483 CG HIS A 395 -6.823 -3.996 -5.401 1.00 0.00 C ATOM 484 ND1 HIS A 395 -8.022 -4.666 -5.200 1.00 0.00 N ATOM 485 CD2 HIS A 395 -6.565 -4.089 -6.746 1.00 0.00 C ATOM 486 CE1 HIS A 395 -8.433 -5.130 -6.396 1.00 0.00 C ATOM 487 NE2 HIS A 395 -7.582 -4.805 -7.371 1.00 0.00 N ATOM 0 H HIS A 395 -3.697 -3.237 -5.070 1.00 0.00 H new ATOM 0 HA HIS A 395 -6.103 -1.492 -5.435 1.00 0.00 H new ATOM 0 HB2 HIS A 395 -5.281 -4.018 -3.919 1.00 0.00 H new ATOM 0 HB3 HIS A 395 -6.732 -3.164 -3.432 1.00 0.00 H new ATOM 0 HD2 HIS A 395 -5.703 -3.670 -7.244 1.00 0.00 H new ATOM 0 HE1 HIS A 395 -9.340 -5.696 -6.547 1.00 0.00 H new ATOM 0 HE2 HIS A 395 -7.660 -5.033 -8.362 1.00 0.00 H new ATOM 496 N PHE A 396 -4.158 -1.332 -2.780 1.00 0.00 N ATOM 497 CA PHE A 396 -3.914 -0.453 -1.591 1.00 0.00 C ATOM 498 C PHE A 396 -2.629 0.362 -1.777 1.00 0.00 C ATOM 499 O PHE A 396 -1.616 -0.166 -2.200 1.00 0.00 O ATOM 500 CB PHE A 396 -3.756 -1.410 -0.405 1.00 0.00 C ATOM 501 CG PHE A 396 -5.012 -2.231 -0.222 1.00 0.00 C ATOM 502 CD1 PHE A 396 -5.268 -3.341 -1.070 1.00 0.00 C ATOM 503 CD2 PHE A 396 -5.933 -1.899 0.810 1.00 0.00 C ATOM 504 CE1 PHE A 396 -6.444 -4.119 -0.890 1.00 0.00 C ATOM 505 CE2 PHE A 396 -7.108 -2.677 0.991 1.00 0.00 C ATOM 506 CZ PHE A 396 -7.363 -3.787 0.140 1.00 0.00 C ATOM 0 H PHE A 396 -3.472 -2.072 -2.926 1.00 0.00 H new ATOM 0 HA PHE A 396 -4.728 0.257 -1.444 1.00 0.00 H new ATOM 0 HB2 PHE A 396 -2.904 -2.069 -0.572 1.00 0.00 H new ATOM 0 HB3 PHE A 396 -3.548 -0.844 0.503 1.00 0.00 H new ATOM 0 HD1 PHE A 396 -4.568 -3.594 -1.853 1.00 0.00 H new ATOM 0 HD2 PHE A 396 -5.739 -1.055 1.456 1.00 0.00 H new ATOM 0 HE1 PHE A 396 -6.638 -4.962 -1.536 1.00 0.00 H new ATOM 0 HE2 PHE A 396 -7.807 -2.425 1.775 1.00 0.00 H new ATOM 0 HZ PHE A 396 -8.256 -4.378 0.277 1.00 0.00 H new ATOM 516 N SER A 397 -2.654 1.643 -1.468 1.00 0.00 N ATOM 517 CA SER A 397 -1.421 2.467 -1.637 1.00 0.00 C ATOM 518 C SER A 397 -0.583 2.458 -0.354 1.00 0.00 C ATOM 519 O SER A 397 -1.042 2.056 0.699 1.00 0.00 O ATOM 520 CB SER A 397 -1.884 3.892 -1.975 1.00 0.00 C ATOM 521 OG SER A 397 -1.201 4.340 -3.139 1.00 0.00 O ATOM 0 H SER A 397 -3.468 2.143 -1.111 1.00 0.00 H new ATOM 0 HA SER A 397 -0.790 2.065 -2.430 1.00 0.00 H new ATOM 0 HB2 SER A 397 -2.961 3.908 -2.142 1.00 0.00 H new ATOM 0 HB3 SER A 397 -1.681 4.561 -1.139 1.00 0.00 H new ATOM 0 HG SER A 397 -1.671 5.112 -3.517 1.00 0.00 H new ATOM 527 N HIS A 398 0.651 2.891 -0.447 1.00 0.00 N ATOM 528 CA HIS A 398 1.540 2.902 0.746 1.00 0.00 C ATOM 529 C HIS A 398 2.419 4.156 0.724 1.00 0.00 C ATOM 530 O HIS A 398 2.608 4.745 -0.320 1.00 0.00 O ATOM 531 CB HIS A 398 2.409 1.638 0.631 1.00 0.00 C ATOM 532 CG HIS A 398 1.549 0.398 0.543 1.00 0.00 C ATOM 533 ND1 HIS A 398 1.115 -0.118 -0.671 1.00 0.00 N ATOM 534 CD2 HIS A 398 1.063 -0.454 1.506 1.00 0.00 C ATOM 535 CE1 HIS A 398 0.403 -1.235 -0.411 1.00 0.00 C ATOM 536 NE2 HIS A 398 0.342 -1.484 0.905 1.00 0.00 N ATOM 0 H HIS A 398 1.079 3.238 -1.305 1.00 0.00 H new ATOM 0 HA HIS A 398 0.974 2.913 1.677 1.00 0.00 H new ATOM 0 HB2 HIS A 398 3.045 1.708 -0.252 1.00 0.00 H new ATOM 0 HB3 HIS A 398 3.070 1.566 1.495 1.00 0.00 H new ATOM 0 HD1 HIS A 398 1.301 0.276 -1.593 1.00 0.00 H new ATOM 0 HD2 HIS A 398 1.217 -0.342 2.569 1.00 0.00 H new ATOM 0 HE1 HIS A 398 -0.060 -1.851 -1.168 1.00 0.00 H new ATOM 544 N PRO A 399 2.945 4.530 1.871 1.00 0.00 N ATOM 545 CA PRO A 399 3.817 5.731 1.944 1.00 0.00 C ATOM 546 C PRO A 399 5.033 5.515 1.034 1.00 0.00 C ATOM 547 O PRO A 399 5.551 4.417 0.947 1.00 0.00 O ATOM 548 CB PRO A 399 4.197 5.807 3.426 1.00 0.00 C ATOM 549 CG PRO A 399 4.020 4.412 3.915 1.00 0.00 C ATOM 550 CD PRO A 399 2.819 3.886 3.181 1.00 0.00 C ATOM 0 HA PRO A 399 3.350 6.657 1.609 1.00 0.00 H new ATOM 0 HB2 PRO A 399 5.224 6.149 3.558 1.00 0.00 H new ATOM 0 HB3 PRO A 399 3.557 6.504 3.967 1.00 0.00 H new ATOM 0 HG2 PRO A 399 4.903 3.808 3.709 1.00 0.00 H new ATOM 0 HG3 PRO A 399 3.863 4.390 4.993 1.00 0.00 H new ATOM 0 HD2 PRO A 399 2.835 2.799 3.103 1.00 0.00 H new ATOM 0 HD3 PRO A 399 1.888 4.156 3.679 1.00 0.00 H new ATOM 558 N GLY A 400 5.470 6.532 0.327 1.00 0.00 N ATOM 559 CA GLY A 400 6.618 6.344 -0.602 1.00 0.00 C ATOM 560 C GLY A 400 6.111 6.048 -2.034 1.00 0.00 C ATOM 561 O GLY A 400 6.907 5.896 -2.942 1.00 0.00 O ATOM 0 H GLY A 400 5.081 7.475 0.356 1.00 0.00 H new ATOM 0 HA2 GLY A 400 7.240 7.239 -0.607 1.00 0.00 H new ATOM 0 HA3 GLY A 400 7.245 5.523 -0.254 1.00 0.00 H new ATOM 565 N ASP A 401 4.802 5.990 -2.267 1.00 0.00 N ATOM 566 CA ASP A 401 4.303 5.737 -3.649 1.00 0.00 C ATOM 567 C ASP A 401 3.742 7.044 -4.208 1.00 0.00 C ATOM 568 O ASP A 401 3.213 7.854 -3.469 1.00 0.00 O ATOM 569 CB ASP A 401 3.197 4.688 -3.517 1.00 0.00 C ATOM 570 CG ASP A 401 3.819 3.290 -3.485 1.00 0.00 C ATOM 571 OD1 ASP A 401 4.498 2.945 -4.438 1.00 0.00 O ATOM 572 OD2 ASP A 401 3.607 2.590 -2.508 1.00 0.00 O ATOM 0 H ASP A 401 4.078 6.108 -1.558 1.00 0.00 H new ATOM 0 HA ASP A 401 5.086 5.385 -4.320 1.00 0.00 H new ATOM 0 HB2 ASP A 401 2.622 4.863 -2.607 1.00 0.00 H new ATOM 0 HB3 ASP A 401 2.503 4.769 -4.353 1.00 0.00 H new ATOM 577 N SER A 402 3.860 7.273 -5.494 1.00 0.00 N ATOM 578 CA SER A 402 3.334 8.562 -6.065 1.00 0.00 C ATOM 579 C SER A 402 1.845 8.772 -5.733 1.00 0.00 C ATOM 580 O SER A 402 1.379 9.898 -5.734 1.00 0.00 O ATOM 581 CB SER A 402 3.530 8.486 -7.586 1.00 0.00 C ATOM 582 OG SER A 402 4.873 8.831 -7.900 1.00 0.00 O ATOM 0 H SER A 402 4.290 6.638 -6.166 1.00 0.00 H new ATOM 0 HA SER A 402 3.871 9.406 -5.631 1.00 0.00 H new ATOM 0 HB2 SER A 402 3.306 7.481 -7.944 1.00 0.00 H new ATOM 0 HB3 SER A 402 2.840 9.164 -8.088 1.00 0.00 H new ATOM 0 HG SER A 402 5.005 8.783 -8.870 1.00 0.00 H new ATOM 588 N ASP A 403 1.076 7.726 -5.476 1.00 0.00 N ATOM 589 CA ASP A 403 -0.385 7.941 -5.187 1.00 0.00 C ATOM 590 C ASP A 403 -0.747 7.725 -3.703 1.00 0.00 C ATOM 591 O ASP A 403 -1.918 7.672 -3.376 1.00 0.00 O ATOM 592 CB ASP A 403 -1.124 6.910 -6.047 1.00 0.00 C ATOM 593 CG ASP A 403 -0.786 7.130 -7.523 1.00 0.00 C ATOM 594 OD1 ASP A 403 -0.886 8.259 -7.972 1.00 0.00 O ATOM 595 OD2 ASP A 403 -0.430 6.164 -8.178 1.00 0.00 O ATOM 0 H ASP A 403 1.391 6.756 -5.455 1.00 0.00 H new ATOM 0 HA ASP A 403 -0.659 8.972 -5.412 1.00 0.00 H new ATOM 0 HB2 ASP A 403 -0.841 5.901 -5.746 1.00 0.00 H new ATOM 0 HB3 ASP A 403 -2.200 6.998 -5.893 1.00 0.00 H new ATOM 600 N TYR A 404 0.209 7.606 -2.793 1.00 0.00 N ATOM 601 CA TYR A 404 -0.172 7.402 -1.344 1.00 0.00 C ATOM 602 C TYR A 404 -1.127 8.521 -0.902 1.00 0.00 C ATOM 603 O TYR A 404 -0.935 9.672 -1.251 1.00 0.00 O ATOM 604 CB TYR A 404 1.121 7.468 -0.516 1.00 0.00 C ATOM 605 CG TYR A 404 0.794 7.176 0.933 1.00 0.00 C ATOM 606 CD1 TYR A 404 0.104 5.982 1.279 1.00 0.00 C ATOM 607 CD2 TYR A 404 1.159 8.103 1.946 1.00 0.00 C ATOM 608 CE1 TYR A 404 -0.221 5.715 2.637 1.00 0.00 C ATOM 609 CE2 TYR A 404 0.837 7.835 3.305 1.00 0.00 C ATOM 610 CZ TYR A 404 0.146 6.642 3.649 1.00 0.00 C ATOM 611 OH TYR A 404 -0.172 6.384 4.968 1.00 0.00 O ATOM 0 H TYR A 404 1.210 7.640 -2.984 1.00 0.00 H new ATOM 0 HA TYR A 404 -0.671 6.443 -1.205 1.00 0.00 H new ATOM 0 HB2 TYR A 404 1.846 6.745 -0.891 1.00 0.00 H new ATOM 0 HB3 TYR A 404 1.577 8.454 -0.608 1.00 0.00 H new ATOM 0 HD1 TYR A 404 -0.174 5.277 0.509 1.00 0.00 H new ATOM 0 HD2 TYR A 404 1.681 9.011 1.684 1.00 0.00 H new ATOM 0 HE1 TYR A 404 -0.746 4.808 2.899 1.00 0.00 H new ATOM 0 HE2 TYR A 404 1.118 8.538 4.075 1.00 0.00 H new ATOM 0 HH TYR A 404 0.151 7.117 5.532 1.00 0.00 H new