USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 193 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 377 CYS SG : rot -50:sc= -1.37 USER MOD Set 1.2: A 380 CYS SG : rot 150:sc= -4.02! USER MOD Set 1.3: A 393 HIS : no HD1:sc= -1.67 K(o=-7,f=-10) USER MOD Set 1.4: A 397 CYS SG : rot -141:sc= 0.0368 USER MOD Set 2.1: A 381 ASN : amide:sc= -3.65! C(o=-6.1!,f=-7.6!) USER MOD Set 2.2: A 383 GLN : amide:sc= -2.43 K(o=-6.1,f=-7.2) USER MOD Single : A 375 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00264) USER MOD Single : A 387 THR OG1 : rot 180:sc= 0 USER MOD Single : A 394 MET CE :methyl 171:sc=-0.00618 (180deg=-0.163) USER MOD Single : A 395 CYS SG : rot 180:sc= 0 USER MOD Single : A 396 TYR OH : rot 180:sc= 0 USER MOD Single : A 398 CYS SG : rot 180:sc= -0.031 USER MOD ----------------------------------------------------------------- ATOM 133 N LYS A 375 0.798 7.587 -0.881 1.00 0.00 N ATOM 134 CA LYS A 375 0.715 6.433 -1.769 1.00 0.00 C ATOM 135 C LYS A 375 0.353 5.173 -0.990 1.00 0.00 C ATOM 136 O LYS A 375 1.063 4.777 -0.065 1.00 0.00 O ATOM 137 CB LYS A 375 2.045 6.229 -2.499 1.00 0.00 C ATOM 138 CG LYS A 375 2.216 7.126 -3.713 1.00 0.00 C ATOM 139 CD LYS A 375 1.345 6.668 -4.871 1.00 0.00 C ATOM 140 CE LYS A 375 1.134 7.783 -5.884 1.00 0.00 C ATOM 141 NZ LYS A 375 0.104 8.758 -5.430 1.00 0.00 N ATOM 0 HA LYS A 375 -0.069 6.625 -2.501 1.00 0.00 H new ATOM 0 HB2 LYS A 375 2.864 6.413 -1.803 1.00 0.00 H new ATOM 0 HB3 LYS A 375 2.122 5.188 -2.813 1.00 0.00 H new ATOM 0 HG2 LYS A 375 1.960 8.152 -3.448 1.00 0.00 H new ATOM 0 HG3 LYS A 375 3.262 7.128 -4.021 1.00 0.00 H new ATOM 0 HD2 LYS A 375 1.810 5.813 -5.361 1.00 0.00 H new ATOM 0 HD3 LYS A 375 0.380 6.332 -4.491 1.00 0.00 H new ATOM 0 HE2 LYS A 375 2.077 8.303 -6.053 1.00 0.00 H new ATOM 0 HE3 LYS A 375 0.831 7.353 -6.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 -0.035 9.483 -6.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 -0.794 8.261 -5.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 0.420 9.212 -4.549 1.00 0.00 H new ATOM 155 N ILE A 376 -0.756 4.546 -1.370 1.00 0.00 N ATOM 156 CA ILE A 376 -1.210 3.330 -0.709 1.00 0.00 C ATOM 157 C ILE A 376 -1.680 2.294 -1.725 1.00 0.00 C ATOM 158 O ILE A 376 -2.351 2.627 -2.702 1.00 0.00 O ATOM 159 CB ILE A 376 -2.356 3.620 0.279 1.00 0.00 C ATOM 160 CG1 ILE A 376 -1.956 4.739 1.242 1.00 0.00 C ATOM 161 CG2 ILE A 376 -2.725 2.359 1.046 1.00 0.00 C ATOM 162 CD1 ILE A 376 -3.118 5.300 2.032 1.00 0.00 C ATOM 0 H ILE A 376 -1.356 4.861 -2.132 1.00 0.00 H new ATOM 0 HA ILE A 376 -0.357 2.934 -0.158 1.00 0.00 H new ATOM 0 HB ILE A 376 -3.230 3.947 -0.285 1.00 0.00 H new ATOM 0 HG12 ILE A 376 -1.205 4.360 1.935 1.00 0.00 H new ATOM 0 HG13 ILE A 376 -1.489 5.545 0.676 1.00 0.00 H new ATOM 0 HG21 ILE A 376 -3.536 2.580 1.740 1.00 0.00 H new ATOM 0 HG22 ILE A 376 -3.046 1.588 0.346 1.00 0.00 H new ATOM 0 HG23 ILE A 376 -1.857 2.005 1.603 1.00 0.00 H new ATOM 0 HD11 ILE A 376 -2.761 6.089 2.694 1.00 0.00 H new ATOM 0 HD12 ILE A 376 -3.860 5.710 1.347 1.00 0.00 H new ATOM 0 HD13 ILE A 376 -3.572 4.506 2.625 1.00 0.00 H new ATOM 174 N CYS A 377 -1.323 1.036 -1.487 1.00 0.00 N ATOM 175 CA CYS A 377 -1.709 -0.050 -2.380 1.00 0.00 C ATOM 176 C CYS A 377 -3.225 -0.103 -2.549 1.00 0.00 C ATOM 177 O CYS A 377 -3.974 -0.303 -1.593 1.00 0.00 O ATOM 178 CB CYS A 377 -1.198 -1.387 -1.841 1.00 0.00 C ATOM 179 SG CYS A 377 -0.984 -2.671 -3.116 1.00 0.00 S ATOM 0 H CYS A 377 -0.767 0.744 -0.683 1.00 0.00 H new ATOM 0 HA CYS A 377 -1.259 0.137 -3.355 1.00 0.00 H new ATOM 0 HB2 CYS A 377 -0.243 -1.224 -1.341 1.00 0.00 H new ATOM 0 HB3 CYS A 377 -1.894 -1.752 -1.086 1.00 0.00 H new ATOM 0 HG CYS A 377 -2.065 -2.755 -3.833 1.00 0.00 H new ATOM 184 N PRO A 378 -3.688 0.079 -3.795 1.00 0.00 N ATOM 185 CA PRO A 378 -5.117 0.056 -4.119 1.00 0.00 C ATOM 186 C PRO A 378 -5.716 -1.341 -3.996 1.00 0.00 C ATOM 187 O PRO A 378 -6.888 -1.554 -4.308 1.00 0.00 O ATOM 188 CB PRO A 378 -5.158 0.528 -5.574 1.00 0.00 C ATOM 189 CG PRO A 378 -3.819 0.178 -6.125 1.00 0.00 C ATOM 190 CD PRO A 378 -2.851 0.322 -4.982 1.00 0.00 C ATOM 0 HA PRO A 378 -5.700 0.677 -3.438 1.00 0.00 H new ATOM 0 HB2 PRO A 378 -5.956 0.033 -6.128 1.00 0.00 H new ATOM 0 HB3 PRO A 378 -5.344 1.600 -5.637 1.00 0.00 H new ATOM 0 HG2 PRO A 378 -3.812 -0.839 -6.517 1.00 0.00 H new ATOM 0 HG3 PRO A 378 -3.551 0.839 -6.949 1.00 0.00 H new ATOM 0 HD2 PRO A 378 -2.035 -0.398 -5.053 1.00 0.00 H new ATOM 0 HD3 PRO A 378 -2.400 1.314 -4.960 1.00 0.00 H new ATOM 198 N ARG A 379 -4.906 -2.290 -3.538 1.00 0.00 N ATOM 199 CA ARG A 379 -5.357 -3.666 -3.374 1.00 0.00 C ATOM 200 C ARG A 379 -5.499 -4.019 -1.896 1.00 0.00 C ATOM 201 O ARG A 379 -6.527 -4.545 -1.468 1.00 0.00 O ATOM 202 CB ARG A 379 -4.378 -4.630 -4.048 1.00 0.00 C ATOM 203 CG ARG A 379 -4.860 -6.071 -4.070 1.00 0.00 C ATOM 204 CD ARG A 379 -5.926 -6.285 -5.133 1.00 0.00 C ATOM 205 NE ARG A 379 -6.651 -7.538 -4.937 1.00 0.00 N ATOM 206 CZ ARG A 379 -7.540 -8.015 -5.800 1.00 0.00 C ATOM 207 NH1 ARG A 379 -7.813 -7.349 -6.913 1.00 0.00 N ATOM 208 NH2 ARG A 379 -8.159 -9.163 -5.551 1.00 0.00 N ATOM 0 H ARG A 379 -3.934 -2.131 -3.274 1.00 0.00 H new ATOM 0 HA ARG A 379 -6.334 -3.761 -3.848 1.00 0.00 H new ATOM 0 HB2 ARG A 379 -4.202 -4.299 -5.072 1.00 0.00 H new ATOM 0 HB3 ARG A 379 -3.421 -4.584 -3.529 1.00 0.00 H new ATOM 0 HG2 ARG A 379 -4.017 -6.735 -4.260 1.00 0.00 H new ATOM 0 HG3 ARG A 379 -5.261 -6.337 -3.092 1.00 0.00 H new ATOM 0 HD2 ARG A 379 -6.629 -5.452 -5.114 1.00 0.00 H new ATOM 0 HD3 ARG A 379 -5.460 -6.286 -6.118 1.00 0.00 H new ATOM 0 HE ARG A 379 -6.464 -8.076 -4.091 1.00 0.00 H new ATOM 0 HH11 ARG A 379 -7.339 -6.467 -7.109 1.00 0.00 H new ATOM 0 HH12 ARG A 379 -8.497 -7.718 -7.574 1.00 0.00 H new ATOM 0 HH21 ARG A 379 -7.952 -9.679 -4.696 1.00 0.00 H new ATOM 0 HH22 ARG A 379 -8.842 -9.529 -6.215 1.00 0.00 H new ATOM 222 N CYS A 380 -4.460 -3.728 -1.121 1.00 0.00 N ATOM 223 CA CYS A 380 -4.467 -4.015 0.308 1.00 0.00 C ATOM 224 C CYS A 380 -4.242 -2.743 1.120 1.00 0.00 C ATOM 225 O CYS A 380 -3.799 -2.796 2.266 1.00 0.00 O ATOM 226 CB CYS A 380 -3.390 -5.047 0.648 1.00 0.00 C ATOM 227 SG CYS A 380 -1.686 -4.454 0.395 1.00 0.00 S ATOM 0 H CYS A 380 -3.602 -3.293 -1.459 1.00 0.00 H new ATOM 0 HA CYS A 380 -5.445 -4.422 0.566 1.00 0.00 H new ATOM 0 HB2 CYS A 380 -3.507 -5.350 1.689 1.00 0.00 H new ATOM 0 HB3 CYS A 380 -3.548 -5.936 0.038 1.00 0.00 H new ATOM 0 HG CYS A 380 -0.891 -5.045 1.237 1.00 0.00 H new ATOM 232 N ASN A 381 -4.551 -1.600 0.516 1.00 0.00 N ATOM 233 CA ASN A 381 -4.383 -0.313 1.182 1.00 0.00 C ATOM 234 C ASN A 381 -3.074 -0.273 1.965 1.00 0.00 C ATOM 235 O ASN A 381 -2.939 0.479 2.929 1.00 0.00 O ATOM 236 CB ASN A 381 -5.560 -0.043 2.120 1.00 0.00 C ATOM 237 CG ASN A 381 -5.734 -1.135 3.159 1.00 0.00 C ATOM 238 OD1 ASN A 381 -6.223 -2.223 2.856 1.00 0.00 O ATOM 239 ND2 ASN A 381 -5.332 -0.848 4.392 1.00 0.00 N ATOM 0 H ASN A 381 -4.919 -1.539 -0.433 1.00 0.00 H new ATOM 0 HA ASN A 381 -4.352 0.463 0.417 1.00 0.00 H new ATOM 0 HB2 ASN A 381 -5.409 0.912 2.623 1.00 0.00 H new ATOM 0 HB3 ASN A 381 -6.475 0.046 1.534 1.00 0.00 H new ATOM 0 HD21 ASN A 381 -5.423 -1.543 5.133 1.00 0.00 H new ATOM 0 HD22 ASN A 381 -4.932 0.067 4.598 1.00 0.00 H new ATOM 246 N ALA A 382 -2.113 -1.089 1.543 1.00 0.00 N ATOM 247 CA ALA A 382 -0.814 -1.145 2.202 1.00 0.00 C ATOM 248 C ALA A 382 -0.280 0.256 2.482 1.00 0.00 C ATOM 249 O ALA A 382 -0.407 1.155 1.652 1.00 0.00 O ATOM 250 CB ALA A 382 0.175 -1.930 1.354 1.00 0.00 C ATOM 0 H ALA A 382 -2.210 -1.720 0.748 1.00 0.00 H new ATOM 0 HA ALA A 382 -0.940 -1.655 3.157 1.00 0.00 H new ATOM 0 HB1 ALA A 382 1.141 -1.964 1.859 1.00 0.00 H new ATOM 0 HB2 ALA A 382 -0.195 -2.945 1.210 1.00 0.00 H new ATOM 0 HB3 ALA A 382 0.289 -1.445 0.385 1.00 0.00 H new ATOM 256 N GLN A 383 0.318 0.432 3.656 1.00 0.00 N ATOM 257 CA GLN A 383 0.871 1.725 4.044 1.00 0.00 C ATOM 258 C GLN A 383 2.389 1.734 3.897 1.00 0.00 C ATOM 259 O GLN A 383 3.100 1.074 4.655 1.00 0.00 O ATOM 260 CB GLN A 383 0.484 2.056 5.487 1.00 0.00 C ATOM 261 CG GLN A 383 -0.897 2.676 5.619 1.00 0.00 C ATOM 262 CD GLN A 383 -2.008 1.712 5.252 1.00 0.00 C ATOM 263 OE1 GLN A 383 -1.868 0.498 5.407 1.00 0.00 O ATOM 264 NE2 GLN A 383 -3.120 2.247 4.763 1.00 0.00 N ATOM 0 H GLN A 383 0.432 -0.303 4.354 1.00 0.00 H new ATOM 0 HA GLN A 383 0.456 2.484 3.381 1.00 0.00 H new ATOM 0 HB2 GLN A 383 0.522 1.144 6.083 1.00 0.00 H new ATOM 0 HB3 GLN A 383 1.222 2.741 5.904 1.00 0.00 H new ATOM 0 HG2 GLN A 383 -1.041 3.017 6.644 1.00 0.00 H new ATOM 0 HG3 GLN A 383 -0.959 3.556 4.979 1.00 0.00 H new ATOM 0 HE21 GLN A 383 -3.193 3.258 4.651 1.00 0.00 H new ATOM 0 HE22 GLN A 383 -3.901 1.647 4.499 1.00 0.00 H new ATOM 273 N PHE A 384 2.879 2.486 2.917 1.00 0.00 N ATOM 274 CA PHE A 384 4.313 2.580 2.670 1.00 0.00 C ATOM 275 C PHE A 384 4.769 4.036 2.664 1.00 0.00 C ATOM 276 O PHE A 384 3.953 4.954 2.749 1.00 0.00 O ATOM 277 CB PHE A 384 4.666 1.918 1.336 1.00 0.00 C ATOM 278 CG PHE A 384 4.682 0.417 1.398 1.00 0.00 C ATOM 279 CD1 PHE A 384 5.586 -0.246 2.212 1.00 0.00 C ATOM 280 CD2 PHE A 384 3.793 -0.329 0.642 1.00 0.00 C ATOM 281 CE1 PHE A 384 5.603 -1.627 2.271 1.00 0.00 C ATOM 282 CE2 PHE A 384 3.805 -1.710 0.697 1.00 0.00 C ATOM 283 CZ PHE A 384 4.711 -2.360 1.512 1.00 0.00 C ATOM 0 H PHE A 384 2.304 3.039 2.281 1.00 0.00 H new ATOM 0 HA PHE A 384 4.831 2.059 3.475 1.00 0.00 H new ATOM 0 HB2 PHE A 384 3.947 2.235 0.581 1.00 0.00 H new ATOM 0 HB3 PHE A 384 5.645 2.271 1.012 1.00 0.00 H new ATOM 0 HD1 PHE A 384 6.285 0.322 2.807 1.00 0.00 H new ATOM 0 HD2 PHE A 384 3.083 0.174 0.003 1.00 0.00 H new ATOM 0 HE1 PHE A 384 6.313 -2.132 2.909 1.00 0.00 H new ATOM 0 HE2 PHE A 384 3.106 -2.280 0.103 1.00 0.00 H new ATOM 0 HZ PHE A 384 4.722 -3.439 1.556 1.00 0.00 H new ATOM 293 N ARG A 385 6.079 4.239 2.565 1.00 0.00 N ATOM 294 CA ARG A 385 6.645 5.583 2.550 1.00 0.00 C ATOM 295 C ARG A 385 7.426 5.829 1.263 1.00 0.00 C ATOM 296 O ARG A 385 7.323 6.895 0.655 1.00 0.00 O ATOM 297 CB ARG A 385 7.557 5.788 3.761 1.00 0.00 C ATOM 298 CG ARG A 385 7.869 7.248 4.048 1.00 0.00 C ATOM 299 CD ARG A 385 8.094 7.487 5.533 1.00 0.00 C ATOM 300 NE ARG A 385 8.694 8.793 5.792 1.00 0.00 N ATOM 301 CZ ARG A 385 8.599 9.428 6.955 1.00 0.00 C ATOM 302 NH1 ARG A 385 7.932 8.879 7.961 1.00 0.00 N ATOM 303 NH2 ARG A 385 9.172 10.614 7.113 1.00 0.00 N ATOM 0 H ARG A 385 6.768 3.490 2.494 1.00 0.00 H new ATOM 0 HA ARG A 385 5.823 6.298 2.598 1.00 0.00 H new ATOM 0 HB2 ARG A 385 7.086 5.347 4.639 1.00 0.00 H new ATOM 0 HB3 ARG A 385 8.491 5.251 3.597 1.00 0.00 H new ATOM 0 HG2 ARG A 385 8.757 7.548 3.491 1.00 0.00 H new ATOM 0 HG3 ARG A 385 7.047 7.873 3.698 1.00 0.00 H new ATOM 0 HD2 ARG A 385 7.143 7.414 6.060 1.00 0.00 H new ATOM 0 HD3 ARG A 385 8.740 6.705 5.932 1.00 0.00 H new ATOM 0 HE ARG A 385 9.215 9.242 5.039 1.00 0.00 H new ATOM 0 HH11 ARG A 385 7.490 7.967 7.843 1.00 0.00 H new ATOM 0 HH12 ARG A 385 7.861 9.369 8.853 1.00 0.00 H new ATOM 0 HH21 ARG A 385 9.686 11.039 6.341 1.00 0.00 H new ATOM 0 HH22 ARG A 385 9.099 11.101 8.006 1.00 0.00 H new ATOM 317 N VAL A 386 8.210 4.836 0.853 1.00 0.00 N ATOM 318 CA VAL A 386 9.008 4.945 -0.362 1.00 0.00 C ATOM 319 C VAL A 386 8.308 4.280 -1.542 1.00 0.00 C ATOM 320 O VAL A 386 7.322 3.563 -1.369 1.00 0.00 O ATOM 321 CB VAL A 386 10.398 4.307 -0.179 1.00 0.00 C ATOM 322 CG1 VAL A 386 11.246 5.137 0.772 1.00 0.00 C ATOM 323 CG2 VAL A 386 10.265 2.877 0.323 1.00 0.00 C ATOM 0 H VAL A 386 8.309 3.948 1.345 1.00 0.00 H new ATOM 0 HA VAL A 386 9.128 6.009 -0.567 1.00 0.00 H new ATOM 0 HB VAL A 386 10.898 4.284 -1.147 1.00 0.00 H new ATOM 0 HG11 VAL A 386 12.224 4.670 0.889 1.00 0.00 H new ATOM 0 HG12 VAL A 386 11.369 6.142 0.367 1.00 0.00 H new ATOM 0 HG13 VAL A 386 10.753 5.195 1.743 1.00 0.00 H new ATOM 0 HG21 VAL A 386 11.256 2.441 0.447 1.00 0.00 H new ATOM 0 HG22 VAL A 386 9.745 2.875 1.281 1.00 0.00 H new ATOM 0 HG23 VAL A 386 9.698 2.289 -0.399 1.00 0.00 H new ATOM 333 N THR A 387 8.823 4.524 -2.743 1.00 0.00 N ATOM 334 CA THR A 387 8.247 3.950 -3.952 1.00 0.00 C ATOM 335 C THR A 387 8.759 2.533 -4.187 1.00 0.00 C ATOM 336 O THR A 387 8.027 1.672 -4.673 1.00 0.00 O ATOM 337 CB THR A 387 8.566 4.810 -5.190 1.00 0.00 C ATOM 338 OG1 THR A 387 7.980 4.225 -6.358 1.00 0.00 O ATOM 339 CG2 THR A 387 10.069 4.943 -5.383 1.00 0.00 C ATOM 0 H THR A 387 9.638 5.116 -2.904 1.00 0.00 H new ATOM 0 HA THR A 387 7.167 3.924 -3.805 1.00 0.00 H new ATOM 0 HB THR A 387 8.146 5.803 -5.033 1.00 0.00 H new ATOM 0 HG1 THR A 387 8.186 4.779 -7.140 1.00 0.00 H new ATOM 0 HG21 THR A 387 10.270 5.554 -6.263 1.00 0.00 H new ATOM 0 HG22 THR A 387 10.508 5.416 -4.505 1.00 0.00 H new ATOM 0 HG23 THR A 387 10.507 3.954 -5.520 1.00 0.00 H new ATOM 347 N GLU A 388 10.020 2.299 -3.837 1.00 0.00 N ATOM 348 CA GLU A 388 10.629 0.985 -4.010 1.00 0.00 C ATOM 349 C GLU A 388 9.785 -0.097 -3.344 1.00 0.00 C ATOM 350 O GLU A 388 9.524 -1.146 -3.934 1.00 0.00 O ATOM 351 CB GLU A 388 12.044 0.974 -3.428 1.00 0.00 C ATOM 352 CG GLU A 388 12.103 1.369 -1.962 1.00 0.00 C ATOM 353 CD GLU A 388 13.523 1.457 -1.438 1.00 0.00 C ATOM 354 OE1 GLU A 388 14.434 1.752 -2.239 1.00 0.00 O ATOM 355 OE2 GLU A 388 13.722 1.231 -0.226 1.00 0.00 O ATOM 0 H GLU A 388 10.639 3.001 -3.432 1.00 0.00 H new ATOM 0 HA GLU A 388 10.682 0.775 -5.078 1.00 0.00 H new ATOM 0 HB2 GLU A 388 12.468 -0.024 -3.544 1.00 0.00 H new ATOM 0 HB3 GLU A 388 12.670 1.655 -4.004 1.00 0.00 H new ATOM 0 HG2 GLU A 388 11.610 2.332 -1.829 1.00 0.00 H new ATOM 0 HG3 GLU A 388 11.546 0.642 -1.371 1.00 0.00 H new ATOM 362 N ALA A 389 9.361 0.165 -2.112 1.00 0.00 N ATOM 363 CA ALA A 389 8.545 -0.786 -1.367 1.00 0.00 C ATOM 364 C ALA A 389 7.297 -1.172 -2.152 1.00 0.00 C ATOM 365 O ALA A 389 7.014 -2.356 -2.345 1.00 0.00 O ATOM 366 CB ALA A 389 8.162 -0.204 -0.014 1.00 0.00 C ATOM 0 H ALA A 389 9.569 1.028 -1.609 1.00 0.00 H new ATOM 0 HA ALA A 389 9.135 -1.689 -1.209 1.00 0.00 H new ATOM 0 HB1 ALA A 389 7.553 -0.924 0.532 1.00 0.00 H new ATOM 0 HB2 ALA A 389 9.065 0.015 0.557 1.00 0.00 H new ATOM 0 HB3 ALA A 389 7.594 0.715 -0.161 1.00 0.00 H new ATOM 372 N LEU A 390 6.553 -0.169 -2.602 1.00 0.00 N ATOM 373 CA LEU A 390 5.332 -0.404 -3.367 1.00 0.00 C ATOM 374 C LEU A 390 5.628 -1.205 -4.631 1.00 0.00 C ATOM 375 O LEU A 390 4.897 -2.134 -4.974 1.00 0.00 O ATOM 376 CB LEU A 390 4.673 0.927 -3.734 1.00 0.00 C ATOM 377 CG LEU A 390 3.845 1.592 -2.635 1.00 0.00 C ATOM 378 CD1 LEU A 390 3.493 3.020 -3.021 1.00 0.00 C ATOM 379 CD2 LEU A 390 2.584 0.786 -2.356 1.00 0.00 C ATOM 0 H LEU A 390 6.773 0.816 -2.451 1.00 0.00 H new ATOM 0 HA LEU A 390 4.648 -0.981 -2.746 1.00 0.00 H new ATOM 0 HB2 LEU A 390 5.453 1.622 -4.044 1.00 0.00 H new ATOM 0 HB3 LEU A 390 4.029 0.764 -4.598 1.00 0.00 H new ATOM 0 HG LEU A 390 4.443 1.621 -1.724 1.00 0.00 H new ATOM 0 HD11 LEU A 390 2.903 3.477 -2.226 1.00 0.00 H new ATOM 0 HD12 LEU A 390 4.408 3.593 -3.169 1.00 0.00 H new ATOM 0 HD13 LEU A 390 2.915 3.015 -3.945 1.00 0.00 H new ATOM 0 HD21 LEU A 390 2.007 1.274 -1.571 1.00 0.00 H new ATOM 0 HD22 LEU A 390 1.983 0.725 -3.263 1.00 0.00 H new ATOM 0 HD23 LEU A 390 2.858 -0.219 -2.034 1.00 0.00 H new ATOM 391 N ARG A 391 6.705 -0.839 -5.319 1.00 0.00 N ATOM 392 CA ARG A 391 7.097 -1.524 -6.544 1.00 0.00 C ATOM 393 C ARG A 391 7.126 -3.035 -6.337 1.00 0.00 C ATOM 394 O ARG A 391 6.421 -3.779 -7.018 1.00 0.00 O ATOM 395 CB ARG A 391 8.471 -1.036 -7.009 1.00 0.00 C ATOM 396 CG ARG A 391 9.053 -1.852 -8.151 1.00 0.00 C ATOM 397 CD ARG A 391 8.589 -1.331 -9.502 1.00 0.00 C ATOM 398 NE ARG A 391 9.155 -2.098 -10.608 1.00 0.00 N ATOM 399 CZ ARG A 391 8.632 -3.232 -11.060 1.00 0.00 C ATOM 400 NH1 ARG A 391 7.537 -3.729 -10.503 1.00 0.00 N ATOM 401 NH2 ARG A 391 9.206 -3.872 -12.071 1.00 0.00 N ATOM 0 H ARG A 391 7.321 -0.072 -5.049 1.00 0.00 H new ATOM 0 HA ARG A 391 6.358 -1.294 -7.311 1.00 0.00 H new ATOM 0 HB2 ARG A 391 8.391 0.005 -7.322 1.00 0.00 H new ATOM 0 HB3 ARG A 391 9.161 -1.063 -6.166 1.00 0.00 H new ATOM 0 HG2 ARG A 391 10.142 -1.822 -8.103 1.00 0.00 H new ATOM 0 HG3 ARG A 391 8.758 -2.895 -8.041 1.00 0.00 H new ATOM 0 HD2 ARG A 391 7.501 -1.372 -9.552 1.00 0.00 H new ATOM 0 HD3 ARG A 391 8.874 -0.284 -9.604 1.00 0.00 H new ATOM 0 HE ARG A 391 9.999 -1.743 -11.058 1.00 0.00 H new ATOM 0 HH11 ARG A 391 7.094 -3.240 -9.725 1.00 0.00 H new ATOM 0 HH12 ARG A 391 7.138 -4.600 -10.852 1.00 0.00 H new ATOM 0 HH21 ARG A 391 10.049 -3.493 -12.501 1.00 0.00 H new ATOM 0 HH22 ARG A 391 8.804 -4.743 -12.418 1.00 0.00 H new ATOM 415 N GLY A 392 7.948 -3.482 -5.392 1.00 0.00 N ATOM 416 CA GLY A 392 8.054 -4.903 -5.113 1.00 0.00 C ATOM 417 C GLY A 392 6.806 -5.459 -4.455 1.00 0.00 C ATOM 418 O GLY A 392 6.195 -6.399 -4.963 1.00 0.00 O ATOM 0 H GLY A 392 8.542 -2.886 -4.815 1.00 0.00 H new ATOM 0 HA2 GLY A 392 8.241 -5.440 -6.043 1.00 0.00 H new ATOM 0 HA3 GLY A 392 8.912 -5.080 -4.465 1.00 0.00 H new ATOM 422 N HIS A 393 6.428 -4.878 -3.321 1.00 0.00 N ATOM 423 CA HIS A 393 5.245 -5.322 -2.592 1.00 0.00 C ATOM 424 C HIS A 393 4.081 -5.572 -3.546 1.00 0.00 C ATOM 425 O HIS A 393 3.494 -6.654 -3.554 1.00 0.00 O ATOM 426 CB HIS A 393 4.846 -4.284 -1.543 1.00 0.00 C ATOM 427 CG HIS A 393 3.406 -4.362 -1.140 1.00 0.00 C ATOM 428 ND1 HIS A 393 2.954 -5.169 -0.117 1.00 0.00 N ATOM 429 CD2 HIS A 393 2.314 -3.728 -1.627 1.00 0.00 C ATOM 430 CE1 HIS A 393 1.646 -5.029 0.006 1.00 0.00 C ATOM 431 NE2 HIS A 393 1.233 -4.159 -0.898 1.00 0.00 N ATOM 0 H HIS A 393 6.923 -4.099 -2.887 1.00 0.00 H new ATOM 0 HA HIS A 393 5.488 -6.259 -2.090 1.00 0.00 H new ATOM 0 HB2 HIS A 393 5.470 -4.415 -0.659 1.00 0.00 H new ATOM 0 HB3 HIS A 393 5.052 -3.287 -1.933 1.00 0.00 H new ATOM 0 HD2 HIS A 393 2.296 -3.015 -2.438 1.00 0.00 H new ATOM 0 HE1 HIS A 393 1.021 -5.539 0.724 1.00 0.00 H new ATOM 0 HE2 HIS A 393 0.268 -3.857 -1.033 1.00 0.00 H new ATOM 439 N MET A 394 3.752 -4.565 -4.348 1.00 0.00 N ATOM 440 CA MET A 394 2.659 -4.676 -5.306 1.00 0.00 C ATOM 441 C MET A 394 2.932 -5.785 -6.317 1.00 0.00 C ATOM 442 O MET A 394 2.040 -6.564 -6.654 1.00 0.00 O ATOM 443 CB MET A 394 2.452 -3.346 -6.033 1.00 0.00 C ATOM 444 CG MET A 394 1.970 -2.226 -5.126 1.00 0.00 C ATOM 445 SD MET A 394 2.040 -0.609 -5.922 1.00 0.00 S ATOM 446 CE MET A 394 0.823 -0.818 -7.219 1.00 0.00 C ATOM 0 H MET A 394 4.227 -3.662 -4.353 1.00 0.00 H new ATOM 0 HA MET A 394 1.752 -4.926 -4.756 1.00 0.00 H new ATOM 0 HB2 MET A 394 3.391 -3.046 -6.499 1.00 0.00 H new ATOM 0 HB3 MET A 394 1.729 -3.489 -6.836 1.00 0.00 H new ATOM 0 HG2 MET A 394 0.945 -2.430 -4.816 1.00 0.00 H new ATOM 0 HG3 MET A 394 2.579 -2.208 -4.222 1.00 0.00 H new ATOM 0 HE1 MET A 394 0.634 0.142 -7.698 1.00 0.00 H new ATOM 0 HE2 MET A 394 1.198 -1.525 -7.959 1.00 0.00 H new ATOM 0 HE3 MET A 394 -0.104 -1.198 -6.790 1.00 0.00 H new ATOM 456 N CYS A 395 4.169 -5.850 -6.796 1.00 0.00 N ATOM 457 CA CYS A 395 4.560 -6.863 -7.770 1.00 0.00 C ATOM 458 C CYS A 395 4.043 -8.238 -7.361 1.00 0.00 C ATOM 459 O CYS A 395 3.466 -8.963 -8.171 1.00 0.00 O ATOM 460 CB CYS A 395 6.081 -6.899 -7.917 1.00 0.00 C ATOM 461 SG CYS A 395 6.662 -7.839 -9.349 1.00 0.00 S ATOM 0 H CYS A 395 4.919 -5.213 -6.526 1.00 0.00 H new ATOM 0 HA CYS A 395 4.116 -6.599 -8.730 1.00 0.00 H new ATOM 0 HB2 CYS A 395 6.452 -5.877 -7.992 1.00 0.00 H new ATOM 0 HB3 CYS A 395 6.513 -7.330 -7.014 1.00 0.00 H new ATOM 0 HG CYS A 395 7.961 -7.810 -9.389 1.00 0.00 H new ATOM 467 N TYR A 396 4.256 -8.592 -6.098 1.00 0.00 N ATOM 468 CA TYR A 396 3.816 -9.883 -5.581 1.00 0.00 C ATOM 469 C TYR A 396 2.361 -9.820 -5.127 1.00 0.00 C ATOM 470 O TYR A 396 1.591 -10.758 -5.337 1.00 0.00 O ATOM 471 CB TYR A 396 4.706 -10.320 -4.417 1.00 0.00 C ATOM 472 CG TYR A 396 6.165 -10.461 -4.790 1.00 0.00 C ATOM 473 CD1 TYR A 396 6.564 -11.333 -5.795 1.00 0.00 C ATOM 474 CD2 TYR A 396 7.144 -9.721 -4.138 1.00 0.00 C ATOM 475 CE1 TYR A 396 7.896 -11.465 -6.139 1.00 0.00 C ATOM 476 CE2 TYR A 396 8.477 -9.846 -4.476 1.00 0.00 C ATOM 477 CZ TYR A 396 8.848 -10.719 -5.477 1.00 0.00 C ATOM 478 OH TYR A 396 10.176 -10.847 -5.816 1.00 0.00 O ATOM 0 H TYR A 396 4.731 -8.003 -5.414 1.00 0.00 H new ATOM 0 HA TYR A 396 3.896 -10.614 -6.385 1.00 0.00 H new ATOM 0 HB2 TYR A 396 4.615 -9.595 -3.609 1.00 0.00 H new ATOM 0 HB3 TYR A 396 4.344 -11.273 -4.032 1.00 0.00 H new ATOM 0 HD1 TYR A 396 5.821 -11.918 -6.316 1.00 0.00 H new ATOM 0 HD2 TYR A 396 6.857 -9.036 -3.353 1.00 0.00 H new ATOM 0 HE1 TYR A 396 8.190 -12.149 -6.922 1.00 0.00 H new ATOM 0 HE2 TYR A 396 9.225 -9.263 -3.959 1.00 0.00 H new ATOM 0 HH TYR A 396 10.716 -10.251 -5.255 1.00 0.00 H new ATOM 488 N CYS A 397 1.990 -8.707 -4.504 1.00 0.00 N ATOM 489 CA CYS A 397 0.628 -8.518 -4.020 1.00 0.00 C ATOM 490 C CYS A 397 -0.358 -8.445 -5.182 1.00 0.00 C ATOM 491 O CYS A 397 -1.210 -9.319 -5.343 1.00 0.00 O ATOM 492 CB CYS A 397 0.535 -7.245 -3.177 1.00 0.00 C ATOM 493 SG CYS A 397 -1.167 -6.657 -2.902 1.00 0.00 S ATOM 0 H CYS A 397 2.614 -7.921 -4.322 1.00 0.00 H new ATOM 0 HA CYS A 397 0.368 -9.376 -3.400 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.006 -7.427 -2.211 1.00 0.00 H new ATOM 0 HB3 CYS A 397 1.106 -6.456 -3.666 1.00 0.00 H new ATOM 0 HG CYS A 397 -1.191 -5.358 -2.955 1.00 0.00 H new ATOM 498 N CYS A 398 -0.235 -7.397 -5.989 1.00 0.00 N ATOM 499 CA CYS A 398 -1.115 -7.208 -7.137 1.00 0.00 C ATOM 500 C CYS A 398 -0.307 -7.026 -8.418 1.00 0.00 C ATOM 501 O CYS A 398 -0.082 -5.910 -8.886 1.00 0.00 O ATOM 502 CB CYS A 398 -2.023 -5.997 -6.917 1.00 0.00 C ATOM 503 SG CYS A 398 -3.134 -5.646 -8.299 1.00 0.00 S ATOM 0 H CYS A 398 0.465 -6.665 -5.870 1.00 0.00 H new ATOM 0 HA CYS A 398 -1.731 -8.101 -7.241 1.00 0.00 H new ATOM 0 HB2 CYS A 398 -2.618 -6.161 -6.019 1.00 0.00 H new ATOM 0 HB3 CYS A 398 -1.403 -5.120 -6.732 1.00 0.00 H new ATOM 0 HG CYS A 398 -3.862 -4.606 -8.017 1.00 0.00 H new ATOM 509 N PRO A 399 0.143 -8.149 -8.998 1.00 0.00 N ATOM 510 CA PRO A 399 0.935 -8.140 -10.232 1.00 0.00 C ATOM 511 C PRO A 399 0.111 -7.725 -11.446 1.00 0.00 C ATOM 512 O PRO A 399 0.660 -7.362 -12.485 1.00 0.00 O ATOM 513 CB PRO A 399 1.395 -9.593 -10.369 1.00 0.00 C ATOM 514 CG PRO A 399 0.372 -10.386 -9.630 1.00 0.00 C ATOM 515 CD PRO A 399 -0.087 -9.513 -8.495 1.00 0.00 C ATOM 0 HA PRO A 399 1.754 -7.422 -10.186 1.00 0.00 H new ATOM 0 HB2 PRO A 399 1.449 -9.894 -11.415 1.00 0.00 H new ATOM 0 HB3 PRO A 399 2.389 -9.735 -9.944 1.00 0.00 H new ATOM 0 HG2 PRO A 399 -0.462 -10.651 -10.281 1.00 0.00 H new ATOM 0 HG3 PRO A 399 0.795 -11.319 -9.258 1.00 0.00 H new ATOM 0 HD2 PRO A 399 -1.137 -9.682 -8.258 1.00 0.00 H new ATOM 0 HD3 PRO A 399 0.480 -9.706 -7.585 1.00 0.00 H new