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 116:sc= 0.472 USER MOD Set 1.2: A 385 CYS SG : rot 105:sc= 0.24 USER MOD Set 1.3: A 392 HIS : no HE2:sc= -3 K(o=-2.7,f=-3.6!) USER MOD Set 1.4: A 398 HIS : no HD1:sc= -0.374 X(o=-2.7,f=-3.1) USER MOD Single : A 375 LYS NZ :NH3+ 175:sc= 0.345 (180deg=0.335) 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 162:sc= -0.101 (180deg=-0.285) USER MOD Single : A 381 TYR OH : rot 70:sc= 0.654 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= -0.0634 X(o=-0.063,f=-0.49) USER MOD Single : A 394 GLN : amide:sc= -2.21 X(o=-2.2,f=-2.5!) USER MOD Single : A 395 HIS : no HD1:sc= -0.787 K(o=-0.79,f=-0.27) USER MOD Single : A 397 SER OG : rot -177:sc= -3.06! 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 -3.517 6.259 -10.760 1.00 0.00 N ATOM 138 CA VAL A 374 -4.744 6.624 -10.002 1.00 0.00 C ATOM 139 C VAL A 374 -4.424 6.816 -8.508 1.00 0.00 C ATOM 140 O VAL A 374 -3.426 6.324 -8.018 1.00 0.00 O ATOM 141 CB VAL A 374 -5.691 5.438 -10.214 1.00 0.00 C ATOM 142 CG1 VAL A 374 -5.069 4.156 -9.646 1.00 0.00 C ATOM 143 CG2 VAL A 374 -7.022 5.716 -9.512 1.00 0.00 C ATOM 0 HA VAL A 374 -5.180 7.564 -10.341 1.00 0.00 H new ATOM 0 HB VAL A 374 -5.861 5.306 -11.283 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -5.751 3.320 -9.803 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -4.125 3.954 -10.153 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -4.888 4.281 -8.578 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -7.696 4.873 -9.663 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -6.848 5.856 -8.445 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -7.471 6.618 -9.928 1.00 0.00 H new ATOM 153 N LYS A 375 -5.274 7.511 -7.778 1.00 0.00 N ATOM 154 CA LYS A 375 -5.010 7.706 -6.311 1.00 0.00 C ATOM 155 C LYS A 375 -5.539 6.485 -5.534 1.00 0.00 C ATOM 156 O LYS A 375 -6.635 6.503 -5.006 1.00 0.00 O ATOM 157 CB LYS A 375 -5.758 8.981 -5.891 1.00 0.00 C ATOM 158 CG LYS A 375 -4.858 10.198 -6.120 1.00 0.00 C ATOM 159 CD LYS A 375 -3.763 10.242 -5.046 1.00 0.00 C ATOM 160 CE LYS A 375 -4.087 11.332 -4.019 1.00 0.00 C ATOM 161 NZ LYS A 375 -3.639 10.774 -2.713 1.00 0.00 N ATOM 0 H LYS A 375 -6.127 7.946 -8.130 1.00 0.00 H new ATOM 0 HA LYS A 375 -3.945 7.804 -6.101 1.00 0.00 H new ATOM 0 HB2 LYS A 375 -6.678 9.082 -6.466 1.00 0.00 H new ATOM 0 HB3 LYS A 375 -6.044 8.919 -4.841 1.00 0.00 H new ATOM 0 HG2 LYS A 375 -4.407 10.147 -7.111 1.00 0.00 H new ATOM 0 HG3 LYS A 375 -5.451 11.112 -6.086 1.00 0.00 H new ATOM 0 HD2 LYS A 375 -3.687 9.274 -4.551 1.00 0.00 H new ATOM 0 HD3 LYS A 375 -2.796 10.440 -5.508 1.00 0.00 H new ATOM 0 HE2 LYS A 375 -3.566 12.261 -4.251 1.00 0.00 H new ATOM 0 HE3 LYS A 375 -5.153 11.559 -4.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 -3.749 11.495 -1.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 -4.215 9.942 -2.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 -2.639 10.495 -2.779 1.00 0.00 H new ATOM 175 N ARG A 376 -4.757 5.423 -5.470 1.00 0.00 N ATOM 176 CA ARG A 376 -5.219 4.203 -4.729 1.00 0.00 C ATOM 177 C ARG A 376 -5.566 4.563 -3.285 1.00 0.00 C ATOM 178 O ARG A 376 -5.033 5.503 -2.725 1.00 0.00 O ATOM 179 CB ARG A 376 -4.089 3.157 -4.781 1.00 0.00 C ATOM 180 CG ARG A 376 -4.462 2.037 -5.770 1.00 0.00 C ATOM 181 CD ARG A 376 -5.771 1.345 -5.321 1.00 0.00 C ATOM 182 NE ARG A 376 -6.882 1.886 -6.186 1.00 0.00 N ATOM 183 CZ ARG A 376 -8.139 1.896 -5.758 1.00 0.00 C ATOM 184 NH1 ARG A 376 -8.477 1.386 -4.596 1.00 0.00 N ATOM 185 NH2 ARG A 376 -9.075 2.406 -6.519 1.00 0.00 N ATOM 0 H ARG A 376 -3.832 5.352 -5.894 1.00 0.00 H new ATOM 0 HA ARG A 376 -6.118 3.795 -5.190 1.00 0.00 H new ATOM 0 HB2 ARG A 376 -3.156 3.630 -5.088 1.00 0.00 H new ATOM 0 HB3 ARG A 376 -3.922 2.738 -3.789 1.00 0.00 H new ATOM 0 HG2 ARG A 376 -4.585 2.451 -6.771 1.00 0.00 H new ATOM 0 HG3 ARG A 376 -3.655 1.306 -5.825 1.00 0.00 H new ATOM 0 HD2 ARG A 376 -5.691 0.263 -5.430 1.00 0.00 H new ATOM 0 HD3 ARG A 376 -5.971 1.546 -4.268 1.00 0.00 H new ATOM 0 HE ARG A 376 -6.664 2.250 -7.114 1.00 0.00 H new ATOM 0 HH11 ARG A 376 -7.766 0.968 -3.996 1.00 0.00 H new ATOM 0 HH12 ARG A 376 -9.451 1.408 -4.293 1.00 0.00 H new ATOM 0 HH21 ARG A 376 -8.836 2.791 -7.433 1.00 0.00 H new ATOM 0 HH22 ARG A 376 -10.043 2.418 -6.198 1.00 0.00 H new ATOM 199 N THR A 377 -6.465 3.822 -2.684 1.00 0.00 N ATOM 200 CA THR A 377 -6.852 4.113 -1.272 1.00 0.00 C ATOM 201 C THR A 377 -5.685 3.691 -0.377 1.00 0.00 C ATOM 202 O THR A 377 -5.093 2.653 -0.594 1.00 0.00 O ATOM 203 CB THR A 377 -8.126 3.275 -1.015 1.00 0.00 C ATOM 204 OG1 THR A 377 -9.242 3.946 -1.582 1.00 0.00 O ATOM 205 CG2 THR A 377 -8.370 3.071 0.489 1.00 0.00 C ATOM 0 H THR A 377 -6.946 3.030 -3.111 1.00 0.00 H new ATOM 0 HA THR A 377 -7.058 5.164 -1.070 1.00 0.00 H new ATOM 0 HB THR A 377 -7.992 2.295 -1.474 1.00 0.00 H new ATOM 0 HG1 THR A 377 -10.054 3.420 -1.425 1.00 0.00 H new ATOM 0 HG21 THR A 377 -9.273 2.478 0.634 1.00 0.00 H new ATOM 0 HG22 THR A 377 -7.519 2.550 0.928 1.00 0.00 H new ATOM 0 HG23 THR A 377 -8.491 4.040 0.973 1.00 0.00 H new ATOM 213 N SER A 378 -5.334 4.487 0.614 1.00 0.00 N ATOM 214 CA SER A 378 -4.173 4.113 1.504 1.00 0.00 C ATOM 215 C SER A 378 -4.316 2.657 1.994 1.00 0.00 C ATOM 216 O SER A 378 -5.404 2.111 1.983 1.00 0.00 O ATOM 217 CB SER A 378 -4.207 5.079 2.702 1.00 0.00 C ATOM 218 OG SER A 378 -4.968 4.502 3.754 1.00 0.00 O ATOM 0 H SER A 378 -5.793 5.368 0.845 1.00 0.00 H new ATOM 0 HA SER A 378 -3.229 4.186 0.963 1.00 0.00 H new ATOM 0 HB2 SER A 378 -3.193 5.287 3.044 1.00 0.00 H new ATOM 0 HB3 SER A 378 -4.644 6.032 2.403 1.00 0.00 H new ATOM 0 HG SER A 378 -4.989 5.116 4.518 1.00 0.00 H new ATOM 224 N CYS A 379 -3.248 2.030 2.437 1.00 0.00 N ATOM 225 CA CYS A 379 -3.367 0.611 2.942 1.00 0.00 C ATOM 226 C CYS A 379 -3.832 0.633 4.403 1.00 0.00 C ATOM 227 O CYS A 379 -3.654 1.625 5.086 1.00 0.00 O ATOM 228 CB CYS A 379 -1.954 0.007 2.825 1.00 0.00 C ATOM 229 SG CYS A 379 -1.965 -1.729 3.332 1.00 0.00 S ATOM 0 H CYS A 379 -2.310 2.428 2.473 1.00 0.00 H new ATOM 0 HA CYS A 379 -4.090 0.024 2.375 1.00 0.00 H new ATOM 0 HB2 CYS A 379 -1.600 0.090 1.797 1.00 0.00 H new ATOM 0 HB3 CYS A 379 -1.259 0.570 3.448 1.00 0.00 H new ATOM 0 HG CYS A 379 -1.664 -2.480 2.315 1.00 0.00 H new ATOM 234 N MET A 380 -4.419 -0.441 4.902 1.00 0.00 N ATOM 235 CA MET A 380 -4.876 -0.431 6.338 1.00 0.00 C ATOM 236 C MET A 380 -3.671 -0.234 7.278 1.00 0.00 C ATOM 237 O MET A 380 -3.780 0.431 8.291 1.00 0.00 O ATOM 238 CB MET A 380 -5.564 -1.791 6.607 1.00 0.00 C ATOM 239 CG MET A 380 -4.550 -2.942 6.517 1.00 0.00 C ATOM 240 SD MET A 380 -5.387 -4.507 6.872 1.00 0.00 S ATOM 241 CE MET A 380 -5.477 -5.113 5.168 1.00 0.00 C ATOM 0 H MET A 380 -4.598 -1.305 4.390 1.00 0.00 H new ATOM 0 HA MET A 380 -5.570 0.389 6.521 1.00 0.00 H new ATOM 0 HB2 MET A 380 -6.024 -1.782 7.595 1.00 0.00 H new ATOM 0 HB3 MET A 380 -6.365 -1.948 5.884 1.00 0.00 H new ATOM 0 HG2 MET A 380 -4.104 -2.972 5.523 1.00 0.00 H new ATOM 0 HG3 MET A 380 -3.737 -2.782 7.226 1.00 0.00 H new ATOM 0 HE1 MET A 380 -5.663 -6.187 5.173 1.00 0.00 H new ATOM 0 HE2 MET A 380 -6.288 -4.607 4.644 1.00 0.00 H new ATOM 0 HE3 MET A 380 -4.534 -4.910 4.660 1.00 0.00 H new ATOM 251 N TYR A 381 -2.523 -0.800 6.952 1.00 0.00 N ATOM 252 CA TYR A 381 -1.329 -0.620 7.848 1.00 0.00 C ATOM 253 C TYR A 381 -0.707 0.771 7.635 1.00 0.00 C ATOM 254 O TYR A 381 -0.190 1.359 8.566 1.00 0.00 O ATOM 255 CB TYR A 381 -0.323 -1.715 7.471 1.00 0.00 C ATOM 256 CG TYR A 381 -0.607 -2.965 8.270 1.00 0.00 C ATOM 257 CD1 TYR A 381 -1.506 -3.943 7.765 1.00 0.00 C ATOM 258 CD2 TYR A 381 0.030 -3.165 9.524 1.00 0.00 C ATOM 259 CE1 TYR A 381 -1.767 -5.122 8.516 1.00 0.00 C ATOM 260 CE2 TYR A 381 -0.230 -4.344 10.274 1.00 0.00 C ATOM 261 CZ TYR A 381 -1.127 -5.322 9.770 1.00 0.00 C ATOM 262 OH TYR A 381 -1.379 -6.468 10.498 1.00 0.00 O ATOM 0 H TYR A 381 -2.365 -1.368 6.120 1.00 0.00 H new ATOM 0 HA TYR A 381 -1.614 -0.696 8.897 1.00 0.00 H new ATOM 0 HB2 TYR A 381 -0.389 -1.931 6.405 1.00 0.00 H new ATOM 0 HB3 TYR A 381 0.693 -1.371 7.665 1.00 0.00 H new ATOM 0 HD1 TYR A 381 -1.990 -3.791 6.812 1.00 0.00 H new ATOM 0 HD2 TYR A 381 0.712 -2.421 9.908 1.00 0.00 H new ATOM 0 HE1 TYR A 381 -2.451 -5.865 8.134 1.00 0.00 H new ATOM 0 HE2 TYR A 381 0.255 -4.496 11.227 1.00 0.00 H new ATOM 0 HH TYR A 381 -0.973 -7.238 10.047 1.00 0.00 H new ATOM 272 N GLY A 382 -0.754 1.310 6.431 1.00 0.00 N ATOM 273 CA GLY A 382 -0.163 2.661 6.198 1.00 0.00 C ATOM 274 C GLY A 382 1.369 2.550 6.142 1.00 0.00 C ATOM 275 O GLY A 382 1.940 2.357 5.088 1.00 0.00 O ATOM 0 H GLY A 382 -1.174 0.871 5.611 1.00 0.00 H new ATOM 0 HA2 GLY A 382 -0.542 3.079 5.265 1.00 0.00 H new ATOM 0 HA3 GLY A 382 -0.460 3.342 6.996 1.00 0.00 H new ATOM 279 N ALA A 383 2.034 2.663 7.271 1.00 0.00 N ATOM 280 CA ALA A 383 3.529 2.562 7.274 1.00 0.00 C ATOM 281 C ALA A 383 4.024 1.223 7.868 1.00 0.00 C ATOM 282 O ALA A 383 5.215 0.966 7.871 1.00 0.00 O ATOM 283 CB ALA A 383 4.006 3.735 8.137 1.00 0.00 C ATOM 0 H ALA A 383 1.608 2.820 8.184 1.00 0.00 H new ATOM 0 HA ALA A 383 3.923 2.598 6.258 1.00 0.00 H new ATOM 0 HB1 ALA A 383 5.095 3.730 8.188 1.00 0.00 H new ATOM 0 HB2 ALA A 383 3.668 4.673 7.696 1.00 0.00 H new ATOM 0 HB3 ALA A 383 3.595 3.638 9.142 1.00 0.00 H new ATOM 289 N ASN A 384 3.152 0.365 8.380 1.00 0.00 N ATOM 290 CA ASN A 384 3.641 -0.928 8.966 1.00 0.00 C ATOM 291 C ASN A 384 3.193 -2.160 8.144 1.00 0.00 C ATOM 292 O ASN A 384 3.234 -3.264 8.650 1.00 0.00 O ATOM 293 CB ASN A 384 3.031 -0.981 10.369 1.00 0.00 C ATOM 294 CG ASN A 384 3.970 -0.285 11.363 1.00 0.00 C ATOM 295 OD1 ASN A 384 4.781 -0.931 11.997 1.00 0.00 O ATOM 296 ND2 ASN A 384 3.900 1.014 11.531 1.00 0.00 N ATOM 0 H ASN A 384 2.142 0.507 8.414 1.00 0.00 H new ATOM 0 HA ASN A 384 4.730 -0.961 8.971 1.00 0.00 H new ATOM 0 HB2 ASN A 384 2.056 -0.494 10.372 1.00 0.00 H new ATOM 0 HB3 ASN A 384 2.871 -2.017 10.668 1.00 0.00 H new ATOM 0 HD21 ASN A 384 4.524 1.477 12.191 1.00 0.00 H new ATOM 0 HD22 ASN A 384 3.221 1.561 11.001 1.00 0.00 H new ATOM 303 N CYS A 385 2.753 -2.001 6.898 1.00 0.00 N ATOM 304 CA CYS A 385 2.299 -3.206 6.083 1.00 0.00 C ATOM 305 C CYS A 385 3.307 -4.368 6.206 1.00 0.00 C ATOM 306 O CYS A 385 4.504 -4.152 6.222 1.00 0.00 O ATOM 307 CB CYS A 385 2.219 -2.733 4.618 1.00 0.00 C ATOM 308 SG CYS A 385 1.182 -3.870 3.658 1.00 0.00 S ATOM 0 H CYS A 385 2.689 -1.104 6.416 1.00 0.00 H new ATOM 0 HA CYS A 385 1.338 -3.574 6.442 1.00 0.00 H new ATOM 0 HB2 CYS A 385 1.806 -1.725 4.574 1.00 0.00 H new ATOM 0 HB3 CYS A 385 3.219 -2.687 4.187 1.00 0.00 H new ATOM 0 HG CYS A 385 0.027 -3.318 3.433 1.00 0.00 H new ATOM 313 N TYR A 386 2.829 -5.592 6.309 1.00 0.00 N ATOM 314 CA TYR A 386 3.772 -6.749 6.448 1.00 0.00 C ATOM 315 C TYR A 386 3.675 -7.733 5.254 1.00 0.00 C ATOM 316 O TYR A 386 4.682 -8.252 4.809 1.00 0.00 O ATOM 317 CB TYR A 386 3.391 -7.429 7.776 1.00 0.00 C ATOM 318 CG TYR A 386 2.044 -8.114 7.673 1.00 0.00 C ATOM 319 CD1 TYR A 386 1.961 -9.431 7.147 1.00 0.00 C ATOM 320 CD2 TYR A 386 0.867 -7.446 8.106 1.00 0.00 C ATOM 321 CE1 TYR A 386 0.700 -10.081 7.053 1.00 0.00 C ATOM 322 CE2 TYR A 386 -0.394 -8.097 8.012 1.00 0.00 C ATOM 323 CZ TYR A 386 -0.478 -9.415 7.485 1.00 0.00 C ATOM 324 OH TYR A 386 -1.702 -10.047 7.395 1.00 0.00 O ATOM 0 H TYR A 386 1.838 -5.835 6.303 1.00 0.00 H new ATOM 0 HA TYR A 386 4.809 -6.413 6.449 1.00 0.00 H new ATOM 0 HB2 TYR A 386 4.154 -8.159 8.046 1.00 0.00 H new ATOM 0 HB3 TYR A 386 3.364 -6.686 8.574 1.00 0.00 H new ATOM 0 HD1 TYR A 386 2.856 -9.939 6.818 1.00 0.00 H new ATOM 0 HD2 TYR A 386 0.930 -6.445 8.506 1.00 0.00 H new ATOM 0 HE1 TYR A 386 0.638 -11.082 6.653 1.00 0.00 H new ATOM 0 HE2 TYR A 386 -1.289 -7.590 8.341 1.00 0.00 H new ATOM 0 HH TYR A 386 -2.403 -9.452 7.734 1.00 0.00 H new ATOM 334 N ARG A 387 2.489 -8.006 4.734 1.00 0.00 N ATOM 335 CA ARG A 387 2.388 -8.977 3.579 1.00 0.00 C ATOM 336 C ARG A 387 3.297 -8.533 2.418 1.00 0.00 C ATOM 337 O ARG A 387 3.665 -7.377 2.324 1.00 0.00 O ATOM 338 CB ARG A 387 0.913 -8.992 3.138 1.00 0.00 C ATOM 339 CG ARG A 387 0.475 -7.585 2.724 1.00 0.00 C ATOM 340 CD ARG A 387 -0.731 -7.684 1.789 1.00 0.00 C ATOM 341 NE ARG A 387 -1.822 -8.268 2.627 1.00 0.00 N ATOM 342 CZ ARG A 387 -2.433 -7.550 3.556 1.00 0.00 C ATOM 343 NH1 ARG A 387 -2.108 -6.297 3.778 1.00 0.00 N ATOM 344 NH2 ARG A 387 -3.381 -8.095 4.274 1.00 0.00 N ATOM 0 H ARG A 387 1.605 -7.608 5.051 1.00 0.00 H new ATOM 0 HA ARG A 387 2.714 -9.973 3.878 1.00 0.00 H new ATOM 0 HB2 ARG A 387 0.781 -9.682 2.305 1.00 0.00 H new ATOM 0 HB3 ARG A 387 0.285 -9.352 3.953 1.00 0.00 H new ATOM 0 HG2 ARG A 387 0.218 -6.998 3.606 1.00 0.00 H new ATOM 0 HG3 ARG A 387 1.295 -7.069 2.225 1.00 0.00 H new ATOM 0 HD2 ARG A 387 -1.012 -6.705 1.402 1.00 0.00 H new ATOM 0 HD3 ARG A 387 -0.513 -8.316 0.928 1.00 0.00 H new ATOM 0 HE ARG A 387 -2.101 -9.238 2.480 1.00 0.00 H new ATOM 0 HH11 ARG A 387 -1.370 -5.857 3.229 1.00 0.00 H new ATOM 0 HH12 ARG A 387 -2.594 -5.764 4.500 1.00 0.00 H new ATOM 0 HH21 ARG A 387 -3.645 -9.067 4.116 1.00 0.00 H new ATOM 0 HH22 ARG A 387 -3.856 -7.547 4.992 1.00 0.00 H new ATOM 358 N LYS A 388 3.663 -9.442 1.534 1.00 0.00 N ATOM 359 CA LYS A 388 4.549 -9.059 0.391 1.00 0.00 C ATOM 360 C LYS A 388 3.936 -9.518 -0.944 1.00 0.00 C ATOM 361 O LYS A 388 4.512 -10.323 -1.652 1.00 0.00 O ATOM 362 CB LYS A 388 5.884 -9.768 0.655 1.00 0.00 C ATOM 363 CG LYS A 388 5.675 -11.286 0.731 1.00 0.00 C ATOM 364 CD LYS A 388 6.859 -12.001 0.076 1.00 0.00 C ATOM 365 CE LYS A 388 6.589 -13.507 0.043 1.00 0.00 C ATOM 366 NZ LYS A 388 6.000 -13.762 -1.301 1.00 0.00 N ATOM 0 H LYS A 388 3.386 -10.423 1.559 1.00 0.00 H new ATOM 0 HA LYS A 388 4.677 -7.979 0.318 1.00 0.00 H new ATOM 0 HB2 LYS A 388 6.593 -9.531 -0.139 1.00 0.00 H new ATOM 0 HB3 LYS A 388 6.317 -9.407 1.588 1.00 0.00 H new ATOM 0 HG2 LYS A 388 5.579 -11.598 1.771 1.00 0.00 H new ATOM 0 HG3 LYS A 388 4.748 -11.561 0.228 1.00 0.00 H new ATOM 0 HD2 LYS A 388 7.010 -11.625 -0.936 1.00 0.00 H new ATOM 0 HD3 LYS A 388 7.774 -11.797 0.632 1.00 0.00 H new ATOM 0 HE2 LYS A 388 7.508 -14.076 0.186 1.00 0.00 H new ATOM 0 HE3 LYS A 388 5.904 -13.803 0.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 388 5.787 -14.775 -1.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 388 5.124 -13.212 -1.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 388 6.678 -13.477 -2.037 1.00 0.00 H new ATOM 380 N ASN A 389 2.772 -9.010 -1.295 1.00 0.00 N ATOM 381 CA ASN A 389 2.133 -9.416 -2.584 1.00 0.00 C ATOM 382 C ASN A 389 2.067 -8.211 -3.532 1.00 0.00 C ATOM 383 O ASN A 389 1.874 -7.098 -3.086 1.00 0.00 O ATOM 384 CB ASN A 389 0.717 -9.876 -2.206 1.00 0.00 C ATOM 385 CG ASN A 389 0.553 -11.369 -2.516 1.00 0.00 C ATOM 386 OD1 ASN A 389 1.479 -12.138 -2.347 1.00 0.00 O ATOM 387 ND2 ASN A 389 -0.592 -11.820 -2.968 1.00 0.00 N ATOM 0 H ASN A 389 2.243 -8.335 -0.743 1.00 0.00 H new ATOM 0 HA ASN A 389 2.691 -10.202 -3.093 1.00 0.00 H new ATOM 0 HB2 ASN A 389 0.537 -9.694 -1.147 1.00 0.00 H new ATOM 0 HB3 ASN A 389 -0.023 -9.297 -2.759 1.00 0.00 H new ATOM 0 HD21 ASN A 389 -0.703 -12.812 -3.176 1.00 0.00 H new ATOM 0 HD22 ASN A 389 -1.372 -11.179 -3.111 1.00 0.00 H new ATOM 394 N PRO A 390 2.221 -8.457 -4.816 1.00 0.00 N ATOM 395 CA PRO A 390 2.164 -7.347 -5.792 1.00 0.00 C ATOM 396 C PRO A 390 0.708 -6.880 -6.011 1.00 0.00 C ATOM 397 O PRO A 390 0.397 -5.730 -5.778 1.00 0.00 O ATOM 398 CB PRO A 390 2.784 -7.942 -7.058 1.00 0.00 C ATOM 399 CG PRO A 390 2.623 -9.428 -6.937 1.00 0.00 C ATOM 400 CD PRO A 390 2.456 -9.757 -5.471 1.00 0.00 C ATOM 0 HA PRO A 390 2.696 -6.455 -5.462 1.00 0.00 H new ATOM 0 HB2 PRO A 390 2.284 -7.567 -7.951 1.00 0.00 H new ATOM 0 HB3 PRO A 390 3.836 -7.669 -7.143 1.00 0.00 H new ATOM 0 HG2 PRO A 390 1.756 -9.766 -7.505 1.00 0.00 H new ATOM 0 HG3 PRO A 390 3.493 -9.941 -7.347 1.00 0.00 H new ATOM 0 HD2 PRO A 390 1.619 -10.437 -5.311 1.00 0.00 H new ATOM 0 HD3 PRO A 390 3.345 -10.246 -5.072 1.00 0.00 H new ATOM 408 N VAL A 391 -0.179 -7.748 -6.469 1.00 0.00 N ATOM 409 CA VAL A 391 -1.622 -7.329 -6.714 1.00 0.00 C ATOM 410 C VAL A 391 -2.171 -6.460 -5.555 1.00 0.00 C ATOM 411 O VAL A 391 -2.955 -5.556 -5.773 1.00 0.00 O ATOM 412 CB VAL A 391 -2.420 -8.635 -6.837 1.00 0.00 C ATOM 413 CG1 VAL A 391 -2.427 -9.392 -5.503 1.00 0.00 C ATOM 414 CG2 VAL A 391 -3.859 -8.321 -7.259 1.00 0.00 C ATOM 0 H VAL A 391 0.027 -8.724 -6.684 1.00 0.00 H new ATOM 0 HA VAL A 391 -1.702 -6.717 -7.612 1.00 0.00 H new ATOM 0 HB VAL A 391 -1.946 -9.263 -7.591 1.00 0.00 H new ATOM 0 HG11 VAL A 391 -2.998 -10.314 -5.611 1.00 0.00 H new ATOM 0 HG12 VAL A 391 -1.403 -9.630 -5.214 1.00 0.00 H new ATOM 0 HG13 VAL A 391 -2.885 -8.770 -4.734 1.00 0.00 H new ATOM 0 HG21 VAL A 391 -4.424 -9.249 -7.346 1.00 0.00 H new ATOM 0 HG22 VAL A 391 -4.326 -7.681 -6.511 1.00 0.00 H new ATOM 0 HG23 VAL A 391 -3.852 -7.809 -8.221 1.00 0.00 H new ATOM 424 N HIS A 392 -1.739 -6.709 -4.337 1.00 0.00 N ATOM 425 CA HIS A 392 -2.213 -5.868 -3.174 1.00 0.00 C ATOM 426 C HIS A 392 -1.680 -4.426 -3.328 1.00 0.00 C ATOM 427 O HIS A 392 -2.372 -3.475 -3.012 1.00 0.00 O ATOM 428 CB HIS A 392 -1.631 -6.547 -1.911 1.00 0.00 C ATOM 429 CG HIS A 392 -1.674 -5.625 -0.714 1.00 0.00 C ATOM 430 ND1 HIS A 392 -2.753 -5.586 0.156 1.00 0.00 N ATOM 431 CD2 HIS A 392 -0.764 -4.720 -0.229 1.00 0.00 C ATOM 432 CE1 HIS A 392 -2.464 -4.686 1.116 1.00 0.00 C ATOM 433 NE2 HIS A 392 -1.262 -4.130 0.930 1.00 0.00 N ATOM 0 H HIS A 392 -1.083 -7.452 -4.094 1.00 0.00 H new ATOM 0 HA HIS A 392 -3.300 -5.803 -3.118 1.00 0.00 H new ATOM 0 HB2 HIS A 392 -2.194 -7.454 -1.693 1.00 0.00 H new ATOM 0 HB3 HIS A 392 -0.601 -6.849 -2.101 1.00 0.00 H new ATOM 0 HD1 HIS A 392 -3.608 -6.137 0.083 1.00 0.00 H new ATOM 0 HD2 HIS A 392 0.193 -4.499 -0.678 1.00 0.00 H new ATOM 0 HE1 HIS A 392 -3.123 -4.443 1.936 1.00 0.00 H new ATOM 441 N PHE A 393 -0.472 -4.252 -3.834 1.00 0.00 N ATOM 442 CA PHE A 393 0.052 -2.853 -4.025 1.00 0.00 C ATOM 443 C PHE A 393 -0.851 -2.105 -5.016 1.00 0.00 C ATOM 444 O PHE A 393 -0.994 -0.899 -4.935 1.00 0.00 O ATOM 445 CB PHE A 393 1.477 -2.971 -4.590 1.00 0.00 C ATOM 446 CG PHE A 393 2.471 -2.879 -3.459 1.00 0.00 C ATOM 447 CD1 PHE A 393 2.688 -3.999 -2.616 1.00 0.00 C ATOM 448 CD2 PHE A 393 3.187 -1.672 -3.236 1.00 0.00 C ATOM 449 CE1 PHE A 393 3.621 -3.916 -1.548 1.00 0.00 C ATOM 450 CE2 PHE A 393 4.121 -1.587 -2.169 1.00 0.00 C ATOM 451 CZ PHE A 393 4.338 -2.710 -1.324 1.00 0.00 C ATOM 0 H PHE A 393 0.160 -5.001 -4.117 1.00 0.00 H new ATOM 0 HA PHE A 393 0.062 -2.303 -3.084 1.00 0.00 H new ATOM 0 HB2 PHE A 393 1.594 -3.918 -5.117 1.00 0.00 H new ATOM 0 HB3 PHE A 393 1.660 -2.178 -5.315 1.00 0.00 H new ATOM 0 HD1 PHE A 393 2.143 -4.916 -2.786 1.00 0.00 H new ATOM 0 HD2 PHE A 393 3.021 -0.819 -3.878 1.00 0.00 H new ATOM 0 HE1 PHE A 393 3.785 -4.769 -0.907 1.00 0.00 H new ATOM 0 HE2 PHE A 393 4.666 -0.670 -2.000 1.00 0.00 H new ATOM 0 HZ PHE A 393 5.048 -2.646 -0.512 1.00 0.00 H new ATOM 461 N GLN A 394 -1.470 -2.807 -5.948 1.00 0.00 N ATOM 462 CA GLN A 394 -2.368 -2.106 -6.926 1.00 0.00 C ATOM 463 C GLN A 394 -3.718 -1.762 -6.276 1.00 0.00 C ATOM 464 O GLN A 394 -4.347 -0.805 -6.667 1.00 0.00 O ATOM 465 CB GLN A 394 -2.584 -3.068 -8.105 1.00 0.00 C ATOM 466 CG GLN A 394 -1.339 -3.082 -8.992 1.00 0.00 C ATOM 467 CD GLN A 394 -0.412 -4.213 -8.537 1.00 0.00 C ATOM 468 OE1 GLN A 394 -0.545 -5.334 -8.986 1.00 0.00 O ATOM 469 NE2 GLN A 394 0.528 -3.971 -7.658 1.00 0.00 N ATOM 0 H GLN A 394 -1.392 -3.817 -6.070 1.00 0.00 H new ATOM 0 HA GLN A 394 -1.915 -1.171 -7.256 1.00 0.00 H new ATOM 0 HB2 GLN A 394 -2.790 -4.072 -7.735 1.00 0.00 H new ATOM 0 HB3 GLN A 394 -3.453 -2.758 -8.686 1.00 0.00 H new ATOM 0 HG2 GLN A 394 -1.622 -3.224 -10.035 1.00 0.00 H new ATOM 0 HG3 GLN A 394 -0.822 -2.124 -8.930 1.00 0.00 H new ATOM 0 HE21 GLN A 394 0.642 -3.031 -7.279 1.00 0.00 H new ATOM 0 HE22 GLN A 394 1.146 -4.723 -7.352 1.00 0.00 H new ATOM 478 N HIS A 395 -4.180 -2.537 -5.304 1.00 0.00 N ATOM 479 CA HIS A 395 -5.509 -2.223 -4.661 1.00 0.00 C ATOM 480 C HIS A 395 -5.351 -1.207 -3.510 1.00 0.00 C ATOM 481 O HIS A 395 -6.238 -0.408 -3.271 1.00 0.00 O ATOM 482 CB HIS A 395 -6.051 -3.553 -4.110 1.00 0.00 C ATOM 483 CG HIS A 395 -6.299 -4.515 -5.241 1.00 0.00 C ATOM 484 ND1 HIS A 395 -7.065 -5.660 -5.080 1.00 0.00 N ATOM 485 CD2 HIS A 395 -5.888 -4.521 -6.551 1.00 0.00 C ATOM 486 CE1 HIS A 395 -7.089 -6.302 -6.263 1.00 0.00 C ATOM 487 NE2 HIS A 395 -6.388 -5.650 -7.194 1.00 0.00 N ATOM 0 H HIS A 395 -3.701 -3.359 -4.936 1.00 0.00 H new ATOM 0 HA HIS A 395 -6.187 -1.778 -5.390 1.00 0.00 H new ATOM 0 HB2 HIS A 395 -5.338 -3.982 -3.406 1.00 0.00 H new ATOM 0 HB3 HIS A 395 -6.976 -3.379 -3.560 1.00 0.00 H new ATOM 0 HD2 HIS A 395 -5.271 -3.765 -7.013 1.00 0.00 H new ATOM 0 HE1 HIS A 395 -7.611 -7.231 -6.438 1.00 0.00 H new ATOM 0 HE2 HIS A 395 -6.249 -5.921 -8.167 1.00 0.00 H new ATOM 496 N PHE A 396 -4.246 -1.226 -2.788 1.00 0.00 N ATOM 497 CA PHE A 396 -4.073 -0.251 -1.660 1.00 0.00 C ATOM 498 C PHE A 396 -2.786 0.561 -1.842 1.00 0.00 C ATOM 499 O PHE A 396 -1.788 0.047 -2.309 1.00 0.00 O ATOM 500 CB PHE A 396 -3.957 -1.105 -0.396 1.00 0.00 C ATOM 501 CG PHE A 396 -5.195 -1.948 -0.219 1.00 0.00 C ATOM 502 CD1 PHE A 396 -5.316 -3.181 -0.912 1.00 0.00 C ATOM 503 CD2 PHE A 396 -6.232 -1.513 0.649 1.00 0.00 C ATOM 504 CE1 PHE A 396 -6.476 -3.981 -0.739 1.00 0.00 C ATOM 505 CE2 PHE A 396 -7.394 -2.313 0.821 1.00 0.00 C ATOM 506 CZ PHE A 396 -7.514 -3.548 0.128 1.00 0.00 C ATOM 0 H PHE A 396 -3.467 -1.868 -2.931 1.00 0.00 H new ATOM 0 HA PHE A 396 -4.904 0.453 -1.614 1.00 0.00 H new ATOM 0 HB2 PHE A 396 -3.078 -1.746 -0.462 1.00 0.00 H new ATOM 0 HB3 PHE A 396 -3.819 -0.463 0.474 1.00 0.00 H new ATOM 0 HD1 PHE A 396 -4.526 -3.510 -1.571 1.00 0.00 H new ATOM 0 HD2 PHE A 396 -6.138 -0.576 1.177 1.00 0.00 H new ATOM 0 HE1 PHE A 396 -6.569 -4.919 -1.267 1.00 0.00 H new ATOM 0 HE2 PHE A 396 -8.185 -1.983 1.478 1.00 0.00 H new ATOM 0 HZ PHE A 396 -8.395 -4.158 0.261 1.00 0.00 H new ATOM 516 N SER A 397 -2.798 1.828 -1.483 1.00 0.00 N ATOM 517 CA SER A 397 -1.567 2.661 -1.647 1.00 0.00 C ATOM 518 C SER A 397 -0.673 2.588 -0.402 1.00 0.00 C ATOM 519 O SER A 397 -1.060 2.068 0.627 1.00 0.00 O ATOM 520 CB SER A 397 -2.037 4.105 -1.877 1.00 0.00 C ATOM 521 OG SER A 397 -3.431 4.195 -1.629 1.00 0.00 O ATOM 0 H SER A 397 -3.603 2.314 -1.087 1.00 0.00 H new ATOM 0 HA SER A 397 -0.973 2.296 -2.485 1.00 0.00 H new ATOM 0 HB2 SER A 397 -1.495 4.784 -1.219 1.00 0.00 H new ATOM 0 HB3 SER A 397 -1.819 4.411 -2.900 1.00 0.00 H new ATOM 0 HG SER A 397 -3.739 5.106 -1.819 1.00 0.00 H new ATOM 527 N HIS A 398 0.526 3.113 -0.506 1.00 0.00 N ATOM 528 CA HIS A 398 1.468 3.089 0.644 1.00 0.00 C ATOM 529 C HIS A 398 2.272 4.390 0.676 1.00 0.00 C ATOM 530 O HIS A 398 2.491 4.987 -0.357 1.00 0.00 O ATOM 531 CB HIS A 398 2.408 1.911 0.374 1.00 0.00 C ATOM 532 CG HIS A 398 1.654 0.609 0.431 1.00 0.00 C ATOM 533 ND1 HIS A 398 1.336 -0.111 -0.713 1.00 0.00 N ATOM 534 CD2 HIS A 398 1.177 -0.131 1.485 1.00 0.00 C ATOM 535 CE1 HIS A 398 0.698 -1.231 -0.323 1.00 0.00 C ATOM 536 NE2 HIS A 398 0.574 -1.293 1.007 1.00 0.00 N ATOM 0 H HIS A 398 0.889 3.559 -1.348 1.00 0.00 H new ATOM 0 HA HIS A 398 0.949 2.989 1.597 1.00 0.00 H new ATOM 0 HB2 HIS A 398 2.872 2.026 -0.605 1.00 0.00 H new ATOM 0 HB3 HIS A 398 3.212 1.904 1.109 1.00 0.00 H new ATOM 0 HD2 HIS A 398 1.257 0.145 2.526 1.00 0.00 H new ATOM 0 HE1 HIS A 398 0.331 -1.987 -1.002 1.00 0.00 H new ATOM 0 HE2 HIS A 398 0.133 -2.032 1.554 1.00 0.00 H new ATOM 544 N PRO A 399 2.721 4.784 1.845 1.00 0.00 N ATOM 545 CA PRO A 399 3.536 6.017 1.955 1.00 0.00 C ATOM 546 C PRO A 399 4.829 5.804 1.157 1.00 0.00 C ATOM 547 O PRO A 399 5.374 4.713 1.151 1.00 0.00 O ATOM 548 CB PRO A 399 3.783 6.154 3.459 1.00 0.00 C ATOM 549 CG PRO A 399 3.625 4.767 3.985 1.00 0.00 C ATOM 550 CD PRO A 399 2.545 4.137 3.150 1.00 0.00 C ATOM 0 HA PRO A 399 3.071 6.919 1.557 1.00 0.00 H new ATOM 0 HB2 PRO A 399 4.779 6.547 3.665 1.00 0.00 H new ATOM 0 HB3 PRO A 399 3.070 6.838 3.919 1.00 0.00 H new ATOM 0 HG2 PRO A 399 4.558 4.209 3.905 1.00 0.00 H new ATOM 0 HG3 PRO A 399 3.349 4.777 5.039 1.00 0.00 H new ATOM 0 HD2 PRO A 399 2.664 3.056 3.084 1.00 0.00 H new ATOM 0 HD3 PRO A 399 1.554 4.324 3.563 1.00 0.00 H new ATOM 558 N GLY A 400 5.304 6.804 0.452 1.00 0.00 N ATOM 559 CA GLY A 400 6.529 6.605 -0.372 1.00 0.00 C ATOM 560 C GLY A 400 6.148 6.274 -1.838 1.00 0.00 C ATOM 561 O GLY A 400 7.021 6.103 -2.668 1.00 0.00 O ATOM 0 H GLY A 400 4.898 7.739 0.414 1.00 0.00 H new ATOM 0 HA2 GLY A 400 7.144 7.505 -0.344 1.00 0.00 H new ATOM 0 HA3 GLY A 400 7.128 5.796 0.046 1.00 0.00 H new ATOM 565 N ASP A 401 4.864 6.203 -2.185 1.00 0.00 N ATOM 566 CA ASP A 401 4.485 5.917 -3.596 1.00 0.00 C ATOM 567 C ASP A 401 3.835 7.178 -4.179 1.00 0.00 C ATOM 568 O ASP A 401 3.159 7.902 -3.474 1.00 0.00 O ATOM 569 CB ASP A 401 3.485 4.758 -3.529 1.00 0.00 C ATOM 570 CG ASP A 401 4.241 3.428 -3.590 1.00 0.00 C ATOM 571 OD1 ASP A 401 5.094 3.216 -2.744 1.00 0.00 O ATOM 572 OD2 ASP A 401 3.952 2.644 -4.480 1.00 0.00 O ATOM 0 H ASP A 401 4.081 6.332 -1.544 1.00 0.00 H new ATOM 0 HA ASP A 401 5.333 5.651 -4.227 1.00 0.00 H new ATOM 0 HB2 ASP A 401 2.905 4.817 -2.608 1.00 0.00 H new ATOM 0 HB3 ASP A 401 2.778 4.825 -4.356 1.00 0.00 H new ATOM 577 N SER A 402 4.048 7.471 -5.442 1.00 0.00 N ATOM 578 CA SER A 402 3.447 8.726 -6.028 1.00 0.00 C ATOM 579 C SER A 402 1.931 8.827 -5.770 1.00 0.00 C ATOM 580 O SER A 402 1.392 9.918 -5.763 1.00 0.00 O ATOM 581 CB SER A 402 3.717 8.681 -7.536 1.00 0.00 C ATOM 582 OG SER A 402 5.113 8.825 -7.761 1.00 0.00 O ATOM 0 H SER A 402 4.602 6.909 -6.088 1.00 0.00 H new ATOM 0 HA SER A 402 3.897 9.600 -5.557 1.00 0.00 H new ATOM 0 HB2 SER A 402 3.364 7.738 -7.954 1.00 0.00 H new ATOM 0 HB3 SER A 402 3.170 9.478 -8.040 1.00 0.00 H new ATOM 0 HG SER A 402 5.294 8.795 -8.724 1.00 0.00 H new ATOM 588 N ASP A 403 1.221 7.727 -5.592 1.00 0.00 N ATOM 589 CA ASP A 403 -0.263 7.838 -5.382 1.00 0.00 C ATOM 590 C ASP A 403 -0.687 7.649 -3.912 1.00 0.00 C ATOM 591 O ASP A 403 -1.866 7.517 -3.646 1.00 0.00 O ATOM 592 CB ASP A 403 -0.884 6.726 -6.241 1.00 0.00 C ATOM 593 CG ASP A 403 -0.464 6.899 -7.705 1.00 0.00 C ATOM 594 OD1 ASP A 403 -1.009 7.773 -8.359 1.00 0.00 O ATOM 595 OD2 ASP A 403 0.392 6.150 -8.144 1.00 0.00 O ATOM 0 H ASP A 403 1.597 6.779 -5.583 1.00 0.00 H new ATOM 0 HA ASP A 403 -0.598 8.838 -5.659 1.00 0.00 H new ATOM 0 HB2 ASP A 403 -0.564 5.751 -5.875 1.00 0.00 H new ATOM 0 HB3 ASP A 403 -1.971 6.756 -6.160 1.00 0.00 H new ATOM 600 N TYR A 404 0.226 7.621 -2.949 1.00 0.00 N ATOM 601 CA TYR A 404 -0.210 7.432 -1.510 1.00 0.00 C ATOM 602 C TYR A 404 -1.323 8.432 -1.152 1.00 0.00 C ATOM 603 O TYR A 404 -1.257 9.592 -1.518 1.00 0.00 O ATOM 604 CB TYR A 404 1.030 7.687 -0.629 1.00 0.00 C ATOM 605 CG TYR A 404 0.683 7.468 0.832 1.00 0.00 C ATOM 606 CD1 TYR A 404 -0.024 6.299 1.233 1.00 0.00 C ATOM 607 CD2 TYR A 404 1.061 8.434 1.805 1.00 0.00 C ATOM 608 CE1 TYR A 404 -0.351 6.099 2.602 1.00 0.00 C ATOM 609 CE2 TYR A 404 0.734 8.232 3.173 1.00 0.00 C ATOM 610 CZ TYR A 404 0.028 7.065 3.571 1.00 0.00 C ATOM 611 OH TYR A 404 -0.292 6.872 4.900 1.00 0.00 O ATOM 0 H TYR A 404 1.231 7.718 -3.092 1.00 0.00 H new ATOM 0 HA TYR A 404 -0.603 6.427 -1.354 1.00 0.00 H new ATOM 0 HB2 TYR A 404 1.839 7.018 -0.923 1.00 0.00 H new ATOM 0 HB3 TYR A 404 1.388 8.706 -0.777 1.00 0.00 H new ATOM 0 HD1 TYR A 404 -0.312 5.564 0.496 1.00 0.00 H new ATOM 0 HD2 TYR A 404 1.597 9.322 1.504 1.00 0.00 H new ATOM 0 HE1 TYR A 404 -0.888 5.212 2.905 1.00 0.00 H new ATOM 0 HE2 TYR A 404 1.022 8.966 3.911 1.00 0.00 H new ATOM 0 HH TYR A 404 0.042 7.626 5.430 1.00 0.00 H new