USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=7 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 158:sc= 0.0138 USER MOD Set 1.2: A 380 CYS SG : rot 180:sc= -4.26! USER MOD Set 1.3: A 393 HIS : no HD1:sc= 0.458 K(o=-3.8,f=-8.4!) USER MOD Set 1.4: A 397 CYS SG : rot 152:sc= 0 USER MOD Single : A 375 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 381 ASN : amide:sc= -4.08! C(o=-4.1!,f=-6.2!) USER MOD Single : A 383 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 387 THR OG1 : rot 180:sc= 0 USER MOD Single : A 394 MET CE :methyl 180:sc= 0 (180deg=0) 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 -53:sc= -0.0804 USER MOD ----------------------------------------------------------------- ATOM 133 N LYS A 375 0.315 7.542 -1.569 1.00 0.00 N ATOM 134 CA LYS A 375 0.678 6.264 -2.170 1.00 0.00 C ATOM 135 C LYS A 375 0.298 5.105 -1.254 1.00 0.00 C ATOM 136 O LYS A 375 0.922 4.893 -0.214 1.00 0.00 O ATOM 137 CB LYS A 375 2.179 6.223 -2.465 1.00 0.00 C ATOM 138 CG LYS A 375 2.575 6.997 -3.711 1.00 0.00 C ATOM 139 CD LYS A 375 2.907 8.444 -3.386 1.00 0.00 C ATOM 140 CE LYS A 375 4.295 8.574 -2.778 1.00 0.00 C ATOM 141 NZ LYS A 375 5.340 8.781 -3.820 1.00 0.00 N ATOM 0 HA LYS A 375 0.127 6.162 -3.105 1.00 0.00 H new ATOM 0 HB2 LYS A 375 2.720 6.627 -1.609 1.00 0.00 H new ATOM 0 HB3 LYS A 375 2.490 5.185 -2.578 1.00 0.00 H new ATOM 0 HG2 LYS A 375 3.437 6.521 -4.178 1.00 0.00 H new ATOM 0 HG3 LYS A 375 1.761 6.963 -4.435 1.00 0.00 H new ATOM 0 HD2 LYS A 375 2.848 9.045 -4.294 1.00 0.00 H new ATOM 0 HD3 LYS A 375 2.166 8.842 -2.692 1.00 0.00 H new ATOM 0 HE2 LYS A 375 4.308 9.410 -2.079 1.00 0.00 H new ATOM 0 HE3 LYS A 375 4.526 7.676 -2.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 6.272 8.865 -3.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 5.345 7.971 -4.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 5.134 9.652 -4.350 1.00 0.00 H new ATOM 155 N ILE A 376 -0.728 4.358 -1.648 1.00 0.00 N ATOM 156 CA ILE A 376 -1.188 3.219 -0.864 1.00 0.00 C ATOM 157 C ILE A 376 -1.718 2.109 -1.765 1.00 0.00 C ATOM 158 O ILE A 376 -2.590 2.338 -2.603 1.00 0.00 O ATOM 159 CB ILE A 376 -2.292 3.629 0.130 1.00 0.00 C ATOM 160 CG1 ILE A 376 -1.779 4.719 1.073 1.00 0.00 C ATOM 161 CG2 ILE A 376 -2.769 2.419 0.920 1.00 0.00 C ATOM 162 CD1 ILE A 376 -2.880 5.431 1.828 1.00 0.00 C ATOM 0 H ILE A 376 -1.256 4.521 -2.505 1.00 0.00 H new ATOM 0 HA ILE A 376 -0.326 2.851 -0.307 1.00 0.00 H new ATOM 0 HB ILE A 376 -3.137 4.028 -0.431 1.00 0.00 H new ATOM 0 HG12 ILE A 376 -1.088 4.274 1.789 1.00 0.00 H new ATOM 0 HG13 ILE A 376 -1.213 5.450 0.496 1.00 0.00 H new ATOM 0 HG21 ILE A 376 -3.549 2.724 1.618 1.00 0.00 H new ATOM 0 HG22 ILE A 376 -3.168 1.671 0.235 1.00 0.00 H new ATOM 0 HG23 ILE A 376 -1.932 1.993 1.474 1.00 0.00 H new ATOM 0 HD11 ILE A 376 -2.444 6.190 2.477 1.00 0.00 H new ATOM 0 HD12 ILE A 376 -3.559 5.906 1.120 1.00 0.00 H new ATOM 0 HD13 ILE A 376 -3.432 4.711 2.432 1.00 0.00 H new ATOM 174 N CYS A 377 -1.187 0.904 -1.585 1.00 0.00 N ATOM 175 CA CYS A 377 -1.607 -0.244 -2.380 1.00 0.00 C ATOM 176 C CYS A 377 -3.123 -0.264 -2.549 1.00 0.00 C ATOM 177 O CYS A 377 -3.878 -0.396 -1.585 1.00 0.00 O ATOM 178 CB CYS A 377 -1.139 -1.544 -1.723 1.00 0.00 C ATOM 179 SG CYS A 377 -0.850 -2.907 -2.897 1.00 0.00 S ATOM 0 H CYS A 377 -0.465 0.697 -0.895 1.00 0.00 H new ATOM 0 HA CYS A 377 -1.151 -0.158 -3.366 1.00 0.00 H new ATOM 0 HB2 CYS A 377 -0.218 -1.350 -1.174 1.00 0.00 H new ATOM 0 HB3 CYS A 377 -1.885 -1.859 -0.993 1.00 0.00 H new ATOM 0 HG CYS A 377 -0.045 -3.777 -2.363 1.00 0.00 H new ATOM 184 N PRO A 378 -3.581 -0.129 -3.802 1.00 0.00 N ATOM 185 CA PRO A 378 -5.010 -0.129 -4.127 1.00 0.00 C ATOM 186 C PRO A 378 -5.648 -1.501 -3.938 1.00 0.00 C ATOM 187 O PRO A 378 -6.828 -1.693 -4.230 1.00 0.00 O ATOM 188 CB PRO A 378 -5.038 0.275 -5.604 1.00 0.00 C ATOM 189 CG PRO A 378 -3.709 -0.138 -6.134 1.00 0.00 C ATOM 190 CD PRO A 378 -2.738 0.034 -4.999 1.00 0.00 C ATOM 0 HA PRO A 378 -5.575 0.539 -3.477 1.00 0.00 H new ATOM 0 HB2 PRO A 378 -5.849 -0.223 -6.136 1.00 0.00 H new ATOM 0 HB3 PRO A 378 -5.194 1.348 -5.718 1.00 0.00 H new ATOM 0 HG2 PRO A 378 -3.730 -1.173 -6.476 1.00 0.00 H new ATOM 0 HG3 PRO A 378 -3.422 0.475 -6.989 1.00 0.00 H new ATOM 0 HD2 PRO A 378 -1.942 -0.710 -5.035 1.00 0.00 H new ATOM 0 HD3 PRO A 378 -2.260 1.013 -5.024 1.00 0.00 H new ATOM 198 N ARG A 379 -4.860 -2.452 -3.446 1.00 0.00 N ATOM 199 CA ARG A 379 -5.348 -3.806 -3.219 1.00 0.00 C ATOM 200 C ARG A 379 -5.518 -4.080 -1.727 1.00 0.00 C ATOM 201 O ARG A 379 -6.575 -4.530 -1.284 1.00 0.00 O ATOM 202 CB ARG A 379 -4.386 -4.827 -3.829 1.00 0.00 C ATOM 203 CG ARG A 379 -4.863 -6.265 -3.703 1.00 0.00 C ATOM 204 CD ARG A 379 -6.062 -6.534 -4.599 1.00 0.00 C ATOM 205 NE ARG A 379 -6.894 -7.621 -4.089 1.00 0.00 N ATOM 206 CZ ARG A 379 -8.184 -7.756 -4.375 1.00 0.00 C ATOM 207 NH1 ARG A 379 -8.787 -6.877 -5.163 1.00 0.00 N ATOM 208 NH2 ARG A 379 -8.873 -8.772 -3.872 1.00 0.00 N ATOM 0 H ARG A 379 -3.881 -2.309 -3.197 1.00 0.00 H new ATOM 0 HA ARG A 379 -6.321 -3.900 -3.702 1.00 0.00 H new ATOM 0 HB2 ARG A 379 -4.241 -4.592 -4.884 1.00 0.00 H new ATOM 0 HB3 ARG A 379 -3.414 -4.732 -3.345 1.00 0.00 H new ATOM 0 HG2 ARG A 379 -4.051 -6.943 -3.966 1.00 0.00 H new ATOM 0 HG3 ARG A 379 -5.128 -6.472 -2.666 1.00 0.00 H new ATOM 0 HD2 ARG A 379 -6.662 -5.628 -4.684 1.00 0.00 H new ATOM 0 HD3 ARG A 379 -5.716 -6.782 -5.602 1.00 0.00 H new ATOM 0 HE ARG A 379 -6.460 -8.315 -3.480 1.00 0.00 H new ATOM 0 HH11 ARG A 379 -8.260 -6.095 -5.551 1.00 0.00 H new ATOM 0 HH12 ARG A 379 -9.778 -6.983 -5.381 1.00 0.00 H new ATOM 0 HH21 ARG A 379 -8.412 -9.450 -3.265 1.00 0.00 H new ATOM 0 HH22 ARG A 379 -9.864 -8.875 -4.092 1.00 0.00 H new ATOM 222 N CYS A 380 -4.470 -3.805 -0.958 1.00 0.00 N ATOM 223 CA CYS A 380 -4.501 -4.021 0.484 1.00 0.00 C ATOM 224 C CYS A 380 -4.264 -2.714 1.235 1.00 0.00 C ATOM 225 O CYS A 380 -3.821 -2.718 2.383 1.00 0.00 O ATOM 226 CB CYS A 380 -3.448 -5.054 0.888 1.00 0.00 C ATOM 227 SG CYS A 380 -1.730 -4.488 0.671 1.00 0.00 S ATOM 0 H CYS A 380 -3.588 -3.432 -1.309 1.00 0.00 H new ATOM 0 HA CYS A 380 -5.489 -4.397 0.749 1.00 0.00 H new ATOM 0 HB2 CYS A 380 -3.601 -5.324 1.933 1.00 0.00 H new ATOM 0 HB3 CYS A 380 -3.598 -5.959 0.300 1.00 0.00 H new ATOM 0 HG CYS A 380 -0.913 -5.429 1.041 1.00 0.00 H new ATOM 232 N ASN A 381 -4.563 -1.598 0.579 1.00 0.00 N ATOM 233 CA ASN A 381 -4.382 -0.284 1.184 1.00 0.00 C ATOM 234 C ASN A 381 -3.077 -0.222 1.972 1.00 0.00 C ATOM 235 O ASN A 381 -2.940 0.567 2.906 1.00 0.00 O ATOM 236 CB ASN A 381 -5.561 0.044 2.103 1.00 0.00 C ATOM 237 CG ASN A 381 -5.982 -1.142 2.949 1.00 0.00 C ATOM 238 OD1 ASN A 381 -6.482 -2.141 2.432 1.00 0.00 O ATOM 239 ND2 ASN A 381 -5.781 -1.036 4.258 1.00 0.00 N ATOM 0 H ASN A 381 -4.932 -1.577 -0.372 1.00 0.00 H new ATOM 0 HA ASN A 381 -4.337 0.454 0.383 1.00 0.00 H new ATOM 0 HB2 ASN A 381 -5.290 0.874 2.755 1.00 0.00 H new ATOM 0 HB3 ASN A 381 -6.407 0.375 1.500 1.00 0.00 H new ATOM 0 HD21 ASN A 381 -6.044 -1.802 4.878 1.00 0.00 H new ATOM 0 HD22 ASN A 381 -5.363 -0.189 4.643 1.00 0.00 H new ATOM 246 N ALA A 382 -2.120 -1.061 1.588 1.00 0.00 N ATOM 247 CA ALA A 382 -0.825 -1.101 2.256 1.00 0.00 C ATOM 248 C ALA A 382 -0.240 0.299 2.403 1.00 0.00 C ATOM 249 O ALA A 382 -0.280 1.099 1.468 1.00 0.00 O ATOM 250 CB ALA A 382 0.136 -1.999 1.490 1.00 0.00 C ATOM 0 H ALA A 382 -2.218 -1.722 0.817 1.00 0.00 H new ATOM 0 HA ALA A 382 -0.971 -1.512 3.255 1.00 0.00 H new ATOM 0 HB1 ALA A 382 1.099 -2.020 2.000 1.00 0.00 H new ATOM 0 HB2 ALA A 382 -0.271 -3.009 1.441 1.00 0.00 H new ATOM 0 HB3 ALA A 382 0.269 -1.612 0.480 1.00 0.00 H new ATOM 256 N GLN A 383 0.301 0.589 3.581 1.00 0.00 N ATOM 257 CA GLN A 383 0.893 1.894 3.850 1.00 0.00 C ATOM 258 C GLN A 383 2.411 1.842 3.714 1.00 0.00 C ATOM 259 O GLN A 383 3.065 0.963 4.276 1.00 0.00 O ATOM 260 CB GLN A 383 0.510 2.372 5.252 1.00 0.00 C ATOM 261 CG GLN A 383 -0.925 2.862 5.357 1.00 0.00 C ATOM 262 CD GLN A 383 -1.262 3.389 6.738 1.00 0.00 C ATOM 263 OE1 GLN A 383 -0.454 4.071 7.369 1.00 0.00 O ATOM 264 NE2 GLN A 383 -2.461 3.075 7.215 1.00 0.00 N ATOM 0 H GLN A 383 0.342 -0.062 4.365 1.00 0.00 H new ATOM 0 HA GLN A 383 0.505 2.599 3.115 1.00 0.00 H new ATOM 0 HB2 GLN A 383 0.659 1.555 5.958 1.00 0.00 H new ATOM 0 HB3 GLN A 383 1.183 3.177 5.549 1.00 0.00 H new ATOM 0 HG2 GLN A 383 -1.091 3.649 4.621 1.00 0.00 H new ATOM 0 HG3 GLN A 383 -1.603 2.045 5.108 1.00 0.00 H new ATOM 0 HE21 GLN A 383 -3.099 2.507 6.657 1.00 0.00 H new ATOM 0 HE22 GLN A 383 -2.744 3.402 8.139 1.00 0.00 H new ATOM 273 N PHE A 384 2.966 2.789 2.964 1.00 0.00 N ATOM 274 CA PHE A 384 4.407 2.850 2.753 1.00 0.00 C ATOM 275 C PHE A 384 4.881 4.297 2.649 1.00 0.00 C ATOM 276 O PHE A 384 4.072 5.222 2.572 1.00 0.00 O ATOM 277 CB PHE A 384 4.791 2.083 1.486 1.00 0.00 C ATOM 278 CG PHE A 384 4.703 0.592 1.638 1.00 0.00 C ATOM 279 CD1 PHE A 384 5.617 -0.094 2.422 1.00 0.00 C ATOM 280 CD2 PHE A 384 3.707 -0.125 0.995 1.00 0.00 C ATOM 281 CE1 PHE A 384 5.538 -1.466 2.564 1.00 0.00 C ATOM 282 CE2 PHE A 384 3.623 -1.498 1.134 1.00 0.00 C ATOM 283 CZ PHE A 384 4.540 -2.169 1.918 1.00 0.00 C ATOM 0 H PHE A 384 2.439 3.524 2.493 1.00 0.00 H new ATOM 0 HA PHE A 384 4.895 2.388 3.611 1.00 0.00 H new ATOM 0 HB2 PHE A 384 4.140 2.396 0.670 1.00 0.00 H new ATOM 0 HB3 PHE A 384 5.809 2.352 1.203 1.00 0.00 H new ATOM 0 HD1 PHE A 384 6.400 0.450 2.928 1.00 0.00 H new ATOM 0 HD2 PHE A 384 2.988 0.394 0.378 1.00 0.00 H new ATOM 0 HE1 PHE A 384 6.256 -1.988 3.179 1.00 0.00 H new ATOM 0 HE2 PHE A 384 2.840 -2.045 0.630 1.00 0.00 H new ATOM 0 HZ PHE A 384 4.477 -3.242 2.026 1.00 0.00 H new ATOM 293 N ARG A 385 6.196 4.484 2.649 1.00 0.00 N ATOM 294 CA ARG A 385 6.779 5.817 2.556 1.00 0.00 C ATOM 295 C ARG A 385 7.536 5.990 1.243 1.00 0.00 C ATOM 296 O ARG A 385 7.352 6.979 0.533 1.00 0.00 O ATOM 297 CB ARG A 385 7.719 6.069 3.737 1.00 0.00 C ATOM 298 CG ARG A 385 7.010 6.581 4.981 1.00 0.00 C ATOM 299 CD ARG A 385 6.539 8.015 4.803 1.00 0.00 C ATOM 300 NE ARG A 385 6.225 8.651 6.080 1.00 0.00 N ATOM 301 CZ ARG A 385 7.148 9.058 6.944 1.00 0.00 C ATOM 302 NH1 ARG A 385 8.435 8.897 6.670 1.00 0.00 N ATOM 303 NH2 ARG A 385 6.784 9.628 8.086 1.00 0.00 N ATOM 0 H ARG A 385 6.879 3.729 2.712 1.00 0.00 H new ATOM 0 HA ARG A 385 5.967 6.544 2.585 1.00 0.00 H new ATOM 0 HB2 ARG A 385 8.239 5.143 3.981 1.00 0.00 H new ATOM 0 HB3 ARG A 385 8.478 6.792 3.438 1.00 0.00 H new ATOM 0 HG2 ARG A 385 6.156 5.941 5.204 1.00 0.00 H new ATOM 0 HG3 ARG A 385 7.684 6.522 5.836 1.00 0.00 H new ATOM 0 HD2 ARG A 385 7.312 8.590 4.292 1.00 0.00 H new ATOM 0 HD3 ARG A 385 5.656 8.030 4.164 1.00 0.00 H new ATOM 0 HE ARG A 385 5.244 8.790 6.321 1.00 0.00 H new ATOM 0 HH11 ARG A 385 8.719 8.459 5.793 1.00 0.00 H new ATOM 0 HH12 ARG A 385 9.141 9.211 7.336 1.00 0.00 H new ATOM 0 HH21 ARG A 385 5.795 9.754 8.301 1.00 0.00 H new ATOM 0 HH22 ARG A 385 7.493 9.940 8.749 1.00 0.00 H new ATOM 317 N VAL A 386 8.389 5.021 0.926 1.00 0.00 N ATOM 318 CA VAL A 386 9.175 5.065 -0.302 1.00 0.00 C ATOM 319 C VAL A 386 8.510 4.255 -1.409 1.00 0.00 C ATOM 320 O VAL A 386 7.673 3.390 -1.145 1.00 0.00 O ATOM 321 CB VAL A 386 10.601 4.531 -0.075 1.00 0.00 C ATOM 322 CG1 VAL A 386 11.345 5.400 0.927 1.00 0.00 C ATOM 323 CG2 VAL A 386 10.559 3.083 0.390 1.00 0.00 C ATOM 0 H VAL A 386 8.554 4.196 1.502 1.00 0.00 H new ATOM 0 HA VAL A 386 9.231 6.111 -0.605 1.00 0.00 H new ATOM 0 HB VAL A 386 11.139 4.570 -1.022 1.00 0.00 H new ATOM 0 HG11 VAL A 386 12.351 5.006 1.074 1.00 0.00 H new ATOM 0 HG12 VAL A 386 11.406 6.420 0.549 1.00 0.00 H new ATOM 0 HG13 VAL A 386 10.812 5.397 1.878 1.00 0.00 H new ATOM 0 HG21 VAL A 386 11.575 2.721 0.546 1.00 0.00 H new ATOM 0 HG22 VAL A 386 10.003 3.017 1.325 1.00 0.00 H new ATOM 0 HG23 VAL A 386 10.068 2.472 -0.367 1.00 0.00 H new ATOM 333 N THR A 387 8.887 4.540 -2.651 1.00 0.00 N ATOM 334 CA THR A 387 8.328 3.838 -3.800 1.00 0.00 C ATOM 335 C THR A 387 8.849 2.408 -3.878 1.00 0.00 C ATOM 336 O THR A 387 8.075 1.463 -4.025 1.00 0.00 O ATOM 337 CB THR A 387 8.657 4.565 -5.117 1.00 0.00 C ATOM 338 OG1 THR A 387 8.161 5.908 -5.073 1.00 0.00 O ATOM 339 CG2 THR A 387 8.050 3.834 -6.305 1.00 0.00 C ATOM 0 H THR A 387 9.578 5.253 -2.887 1.00 0.00 H new ATOM 0 HA THR A 387 7.247 3.820 -3.664 1.00 0.00 H new ATOM 0 HB THR A 387 9.740 4.582 -5.236 1.00 0.00 H new ATOM 0 HG1 THR A 387 8.376 6.364 -5.914 1.00 0.00 H new ATOM 0 HG21 THR A 387 8.296 4.366 -7.224 1.00 0.00 H new ATOM 0 HG22 THR A 387 8.452 2.822 -6.353 1.00 0.00 H new ATOM 0 HG23 THR A 387 6.967 3.789 -6.190 1.00 0.00 H new ATOM 347 N GLU A 388 10.166 2.257 -3.778 1.00 0.00 N ATOM 348 CA GLU A 388 10.790 0.940 -3.838 1.00 0.00 C ATOM 349 C GLU A 388 9.899 -0.114 -3.188 1.00 0.00 C ATOM 350 O GLU A 388 9.587 -1.138 -3.796 1.00 0.00 O ATOM 351 CB GLU A 388 12.155 0.966 -3.147 1.00 0.00 C ATOM 352 CG GLU A 388 13.045 -0.210 -3.512 1.00 0.00 C ATOM 353 CD GLU A 388 14.392 -0.160 -2.818 1.00 0.00 C ATOM 354 OE1 GLU A 388 14.429 -0.322 -1.580 1.00 0.00 O ATOM 355 OE2 GLU A 388 15.410 0.041 -3.513 1.00 0.00 O ATOM 0 H GLU A 388 10.821 3.029 -3.655 1.00 0.00 H new ATOM 0 HA GLU A 388 10.927 0.678 -4.887 1.00 0.00 H new ATOM 0 HB2 GLU A 388 12.667 1.893 -3.407 1.00 0.00 H new ATOM 0 HB3 GLU A 388 12.006 0.977 -2.067 1.00 0.00 H new ATOM 0 HG2 GLU A 388 12.539 -1.139 -3.249 1.00 0.00 H new ATOM 0 HG3 GLU A 388 13.197 -0.225 -4.591 1.00 0.00 H new ATOM 362 N ALA A 389 9.493 0.144 -1.950 1.00 0.00 N ATOM 363 CA ALA A 389 8.636 -0.781 -1.218 1.00 0.00 C ATOM 364 C ALA A 389 7.406 -1.156 -2.037 1.00 0.00 C ATOM 365 O ALA A 389 7.236 -2.312 -2.427 1.00 0.00 O ATOM 366 CB ALA A 389 8.221 -0.174 0.114 1.00 0.00 C ATOM 0 H ALA A 389 9.744 0.986 -1.432 1.00 0.00 H new ATOM 0 HA ALA A 389 9.205 -1.691 -1.029 1.00 0.00 H new ATOM 0 HB1 ALA A 389 7.581 -0.875 0.650 1.00 0.00 H new ATOM 0 HB2 ALA A 389 9.109 0.036 0.710 1.00 0.00 H new ATOM 0 HB3 ALA A 389 7.675 0.753 -0.063 1.00 0.00 H new ATOM 372 N LEU A 390 6.551 -0.173 -2.295 1.00 0.00 N ATOM 373 CA LEU A 390 5.335 -0.399 -3.068 1.00 0.00 C ATOM 374 C LEU A 390 5.644 -1.143 -4.364 1.00 0.00 C ATOM 375 O LEU A 390 4.981 -2.124 -4.702 1.00 0.00 O ATOM 376 CB LEU A 390 4.650 0.932 -3.382 1.00 0.00 C ATOM 377 CG LEU A 390 3.810 1.537 -2.257 1.00 0.00 C ATOM 378 CD1 LEU A 390 3.601 3.025 -2.487 1.00 0.00 C ATOM 379 CD2 LEU A 390 2.473 0.819 -2.145 1.00 0.00 C ATOM 0 H LEU A 390 6.677 0.789 -1.980 1.00 0.00 H new ATOM 0 HA LEU A 390 4.663 -1.013 -2.469 1.00 0.00 H new ATOM 0 HB2 LEU A 390 5.416 1.654 -3.665 1.00 0.00 H new ATOM 0 HB3 LEU A 390 4.008 0.791 -4.252 1.00 0.00 H new ATOM 0 HG LEU A 390 4.349 1.409 -1.318 1.00 0.00 H new ATOM 0 HD11 LEU A 390 3.001 3.438 -1.676 1.00 0.00 H new ATOM 0 HD12 LEU A 390 4.568 3.528 -2.516 1.00 0.00 H new ATOM 0 HD13 LEU A 390 3.084 3.178 -3.435 1.00 0.00 H new ATOM 0 HD21 LEU A 390 1.888 1.263 -1.339 1.00 0.00 H new ATOM 0 HD22 LEU A 390 1.928 0.915 -3.084 1.00 0.00 H new ATOM 0 HD23 LEU A 390 2.643 -0.236 -1.931 1.00 0.00 H new ATOM 391 N ARG A 391 6.656 -0.671 -5.084 1.00 0.00 N ATOM 392 CA ARG A 391 7.054 -1.291 -6.342 1.00 0.00 C ATOM 393 C ARG A 391 7.047 -2.812 -6.224 1.00 0.00 C ATOM 394 O ARG A 391 6.327 -3.498 -6.948 1.00 0.00 O ATOM 395 CB ARG A 391 8.446 -0.808 -6.756 1.00 0.00 C ATOM 396 CG ARG A 391 8.940 -1.419 -8.056 1.00 0.00 C ATOM 397 CD ARG A 391 10.456 -1.538 -8.075 1.00 0.00 C ATOM 398 NE ARG A 391 10.974 -1.730 -9.427 1.00 0.00 N ATOM 399 CZ ARG A 391 12.141 -2.305 -9.692 1.00 0.00 C ATOM 400 NH1 ARG A 391 12.908 -2.744 -8.703 1.00 0.00 N ATOM 401 NH2 ARG A 391 12.544 -2.444 -10.949 1.00 0.00 N ATOM 0 H ARG A 391 7.216 0.139 -4.818 1.00 0.00 H new ATOM 0 HA ARG A 391 6.333 -0.999 -7.106 1.00 0.00 H new ATOM 0 HB2 ARG A 391 8.430 0.277 -6.857 1.00 0.00 H new ATOM 0 HB3 ARG A 391 9.154 -1.043 -5.962 1.00 0.00 H new ATOM 0 HG2 ARG A 391 8.495 -2.405 -8.188 1.00 0.00 H new ATOM 0 HG3 ARG A 391 8.612 -0.806 -8.895 1.00 0.00 H new ATOM 0 HD2 ARG A 391 10.895 -0.639 -7.643 1.00 0.00 H new ATOM 0 HD3 ARG A 391 10.762 -2.375 -7.448 1.00 0.00 H new ATOM 0 HE ARG A 391 10.408 -1.404 -10.211 1.00 0.00 H new ATOM 0 HH11 ARG A 391 12.602 -2.640 -7.736 1.00 0.00 H new ATOM 0 HH12 ARG A 391 13.804 -3.185 -8.910 1.00 0.00 H new ATOM 0 HH21 ARG A 391 11.957 -2.109 -11.713 1.00 0.00 H new ATOM 0 HH22 ARG A 391 13.441 -2.886 -11.151 1.00 0.00 H new ATOM 415 N GLY A 392 7.854 -3.334 -5.305 1.00 0.00 N ATOM 416 CA GLY A 392 7.926 -4.770 -5.109 1.00 0.00 C ATOM 417 C GLY A 392 6.661 -5.335 -4.494 1.00 0.00 C ATOM 418 O GLY A 392 5.949 -6.115 -5.127 1.00 0.00 O ATOM 0 H GLY A 392 8.459 -2.787 -4.693 1.00 0.00 H new ATOM 0 HA2 GLY A 392 8.109 -5.256 -6.068 1.00 0.00 H new ATOM 0 HA3 GLY A 392 8.775 -5.004 -4.466 1.00 0.00 H new ATOM 422 N HIS A 393 6.381 -4.943 -3.255 1.00 0.00 N ATOM 423 CA HIS A 393 5.193 -5.417 -2.553 1.00 0.00 C ATOM 424 C HIS A 393 4.019 -5.570 -3.515 1.00 0.00 C ATOM 425 O HIS A 393 3.308 -6.574 -3.487 1.00 0.00 O ATOM 426 CB HIS A 393 4.822 -4.452 -1.426 1.00 0.00 C ATOM 427 CG HIS A 393 3.398 -4.574 -0.978 1.00 0.00 C ATOM 428 ND1 HIS A 393 2.953 -5.586 -0.154 1.00 0.00 N ATOM 429 CD2 HIS A 393 2.318 -3.803 -1.243 1.00 0.00 C ATOM 430 CE1 HIS A 393 1.659 -5.432 0.068 1.00 0.00 C ATOM 431 NE2 HIS A 393 1.250 -4.358 -0.582 1.00 0.00 N ATOM 0 H HIS A 393 6.960 -4.299 -2.717 1.00 0.00 H new ATOM 0 HA HIS A 393 5.419 -6.394 -2.125 1.00 0.00 H new ATOM 0 HB2 HIS A 393 5.479 -4.631 -0.575 1.00 0.00 H new ATOM 0 HB3 HIS A 393 5.003 -3.430 -1.759 1.00 0.00 H new ATOM 0 HD2 HIS A 393 2.299 -2.916 -1.859 1.00 0.00 H new ATOM 0 HE1 HIS A 393 1.041 -6.075 0.677 1.00 0.00 H new ATOM 0 HE2 HIS A 393 0.295 -3.999 -0.592 1.00 0.00 H new ATOM 439 N MET A 394 3.822 -4.567 -4.364 1.00 0.00 N ATOM 440 CA MET A 394 2.733 -4.591 -5.335 1.00 0.00 C ATOM 441 C MET A 394 2.926 -5.723 -6.339 1.00 0.00 C ATOM 442 O MET A 394 2.075 -6.604 -6.466 1.00 0.00 O ATOM 443 CB MET A 394 2.646 -3.252 -6.069 1.00 0.00 C ATOM 444 CG MET A 394 2.109 -2.120 -5.207 1.00 0.00 C ATOM 445 SD MET A 394 2.456 -0.493 -5.902 1.00 0.00 S ATOM 446 CE MET A 394 1.059 -0.291 -7.005 1.00 0.00 C ATOM 0 H MET A 394 4.401 -3.728 -4.400 1.00 0.00 H new ATOM 0 HA MET A 394 1.802 -4.762 -4.795 1.00 0.00 H new ATOM 0 HB2 MET A 394 3.637 -2.982 -6.433 1.00 0.00 H new ATOM 0 HB3 MET A 394 2.005 -3.367 -6.943 1.00 0.00 H new ATOM 0 HG2 MET A 394 1.032 -2.238 -5.089 1.00 0.00 H new ATOM 0 HG3 MET A 394 2.548 -2.187 -4.212 1.00 0.00 H new ATOM 0 HE1 MET A 394 1.131 0.672 -7.511 1.00 0.00 H new ATOM 0 HE2 MET A 394 1.062 -1.091 -7.746 1.00 0.00 H new ATOM 0 HE3 MET A 394 0.133 -0.331 -6.431 1.00 0.00 H new ATOM 456 N CYS A 395 4.047 -5.692 -7.051 1.00 0.00 N ATOM 457 CA CYS A 395 4.350 -6.716 -8.045 1.00 0.00 C ATOM 458 C CYS A 395 3.871 -8.086 -7.578 1.00 0.00 C ATOM 459 O CYS A 395 3.277 -8.843 -8.346 1.00 0.00 O ATOM 460 CB CYS A 395 5.853 -6.755 -8.325 1.00 0.00 C ATOM 461 SG CYS A 395 6.391 -5.628 -9.632 1.00 0.00 S ATOM 0 H CYS A 395 4.761 -4.969 -6.959 1.00 0.00 H new ATOM 0 HA CYS A 395 3.823 -6.462 -8.965 1.00 0.00 H new ATOM 0 HB2 CYS A 395 6.389 -6.512 -7.407 1.00 0.00 H new ATOM 0 HB3 CYS A 395 6.134 -7.772 -8.599 1.00 0.00 H new ATOM 0 HG CYS A 395 7.677 -5.732 -9.793 1.00 0.00 H new ATOM 467 N TYR A 396 4.135 -8.400 -6.314 1.00 0.00 N ATOM 468 CA TYR A 396 3.735 -9.682 -5.745 1.00 0.00 C ATOM 469 C TYR A 396 2.278 -9.647 -5.296 1.00 0.00 C ATOM 470 O TYR A 396 1.526 -10.598 -5.512 1.00 0.00 O ATOM 471 CB TYR A 396 4.636 -10.043 -4.563 1.00 0.00 C ATOM 472 CG TYR A 396 5.989 -10.579 -4.974 1.00 0.00 C ATOM 473 CD1 TYR A 396 6.833 -9.838 -5.792 1.00 0.00 C ATOM 474 CD2 TYR A 396 6.424 -11.826 -4.544 1.00 0.00 C ATOM 475 CE1 TYR A 396 8.069 -10.324 -6.171 1.00 0.00 C ATOM 476 CE2 TYR A 396 7.659 -12.320 -4.916 1.00 0.00 C ATOM 477 CZ TYR A 396 8.478 -11.565 -5.730 1.00 0.00 C ATOM 478 OH TYR A 396 9.709 -12.052 -6.104 1.00 0.00 O ATOM 0 H TYR A 396 4.624 -7.784 -5.664 1.00 0.00 H new ATOM 0 HA TYR A 396 3.840 -10.443 -6.519 1.00 0.00 H new ATOM 0 HB2 TYR A 396 4.778 -9.158 -3.942 1.00 0.00 H new ATOM 0 HB3 TYR A 396 4.132 -10.787 -3.947 1.00 0.00 H new ATOM 0 HD1 TYR A 396 6.517 -8.865 -6.138 1.00 0.00 H new ATOM 0 HD2 TYR A 396 5.785 -12.420 -3.907 1.00 0.00 H new ATOM 0 HE1 TYR A 396 8.712 -9.736 -6.809 1.00 0.00 H new ATOM 0 HE2 TYR A 396 7.982 -13.291 -4.572 1.00 0.00 H new ATOM 0 HH TYR A 396 9.844 -12.938 -5.708 1.00 0.00 H new ATOM 488 N CYS A 397 1.884 -8.543 -4.670 1.00 0.00 N ATOM 489 CA CYS A 397 0.518 -8.381 -4.190 1.00 0.00 C ATOM 490 C CYS A 397 -0.482 -8.525 -5.334 1.00 0.00 C ATOM 491 O CYS A 397 -1.276 -9.466 -5.363 1.00 0.00 O ATOM 492 CB CYS A 397 0.349 -7.016 -3.519 1.00 0.00 C ATOM 493 SG CYS A 397 -1.144 -6.876 -2.484 1.00 0.00 S ATOM 0 H CYS A 397 2.493 -7.746 -4.483 1.00 0.00 H new ATOM 0 HA CYS A 397 0.322 -9.165 -3.458 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.225 -6.815 -2.903 1.00 0.00 H new ATOM 0 HB3 CYS A 397 0.318 -6.246 -4.290 1.00 0.00 H new ATOM 0 HG CYS A 397 -0.938 -6.006 -1.540 1.00 0.00 H new ATOM 498 N CYS A 398 -0.436 -7.587 -6.274 1.00 0.00 N ATOM 499 CA CYS A 398 -1.337 -7.609 -7.420 1.00 0.00 C ATOM 500 C CYS A 398 -0.563 -7.443 -8.724 1.00 0.00 C ATOM 501 O CYS A 398 -0.470 -6.352 -9.286 1.00 0.00 O ATOM 502 CB CYS A 398 -2.385 -6.502 -7.292 1.00 0.00 C ATOM 503 SG CYS A 398 -3.475 -6.348 -8.726 1.00 0.00 S ATOM 0 H CYS A 398 0.216 -6.802 -6.265 1.00 0.00 H new ATOM 0 HA CYS A 398 -1.839 -8.576 -7.437 1.00 0.00 H new ATOM 0 HB2 CYS A 398 -2.992 -6.692 -6.407 1.00 0.00 H new ATOM 0 HB3 CYS A 398 -1.876 -5.551 -7.132 1.00 0.00 H new ATOM 0 HG CYS A 398 -2.759 -6.237 -9.805 1.00 0.00 H new ATOM 509 N PRO A 399 0.009 -8.552 -9.217 1.00 0.00 N ATOM 510 CA PRO A 399 0.787 -8.556 -10.460 1.00 0.00 C ATOM 511 C PRO A 399 -0.086 -8.340 -11.691 1.00 0.00 C ATOM 512 O PRO A 399 0.400 -8.373 -12.821 1.00 0.00 O ATOM 513 CB PRO A 399 1.410 -9.953 -10.484 1.00 0.00 C ATOM 514 CG PRO A 399 0.489 -10.793 -9.667 1.00 0.00 C ATOM 515 CD PRO A 399 -0.060 -9.887 -8.600 1.00 0.00 C ATOM 0 HA PRO A 399 1.518 -7.748 -10.486 1.00 0.00 H new ATOM 0 HB2 PRO A 399 1.493 -10.332 -11.503 1.00 0.00 H new ATOM 0 HB3 PRO A 399 2.416 -9.945 -10.064 1.00 0.00 H new ATOM 0 HG2 PRO A 399 -0.313 -11.204 -10.281 1.00 0.00 H new ATOM 0 HG3 PRO A 399 1.018 -11.638 -9.227 1.00 0.00 H new ATOM 0 HD2 PRO A 399 -1.083 -10.154 -8.333 1.00 0.00 H new ATOM 0 HD3 PRO A 399 0.532 -9.938 -7.686 1.00 0.00 H new