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 65:sc= 1.5 USER MOD Set 1.2: A 380 CYS SG : rot -50:sc= 0.982 USER MOD Set 1.3: A 393 HIS : no HD1:sc= 0.0869 K(o=2.3,f=-2.7!) USER MOD Set 1.4: A 397 CYS SG : rot 160:sc= -0.241 USER MOD Single : A 375 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0638) USER MOD Single : A 381 ASN : amide:sc= -0.321 K(o=-0.32,f=-2.2!) USER MOD Single : A 383 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 387 THR OG1 : rot 180:sc= 0 USER MOD Single : A 394 MET CE :methyl 150:sc= 0 (180deg=-0.00643) 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 -52:sc= -0.0541 USER MOD ----------------------------------------------------------------- ATOM 133 N LYS A 375 0.925 7.395 -1.348 1.00 0.00 N ATOM 134 CA LYS A 375 0.779 6.206 -2.180 1.00 0.00 C ATOM 135 C LYS A 375 0.272 5.026 -1.357 1.00 0.00 C ATOM 136 O LYS A 375 0.909 4.615 -0.387 1.00 0.00 O ATOM 137 CB LYS A 375 2.115 5.849 -2.834 1.00 0.00 C ATOM 138 CG LYS A 375 2.683 6.958 -3.703 1.00 0.00 C ATOM 139 CD LYS A 375 2.227 6.825 -5.146 1.00 0.00 C ATOM 140 CE LYS A 375 0.978 7.651 -5.415 1.00 0.00 C ATOM 141 NZ LYS A 375 1.281 9.107 -5.486 1.00 0.00 N ATOM 0 HA LYS A 375 0.048 6.425 -2.958 1.00 0.00 H new ATOM 0 HB2 LYS A 375 2.837 5.603 -2.055 1.00 0.00 H new ATOM 0 HB3 LYS A 375 1.985 4.954 -3.442 1.00 0.00 H new ATOM 0 HG2 LYS A 375 2.371 7.926 -3.310 1.00 0.00 H new ATOM 0 HG3 LYS A 375 3.772 6.933 -3.661 1.00 0.00 H new ATOM 0 HD2 LYS A 375 3.027 7.146 -5.813 1.00 0.00 H new ATOM 0 HD3 LYS A 375 2.027 5.777 -5.370 1.00 0.00 H new ATOM 0 HE2 LYS A 375 0.524 7.328 -6.352 1.00 0.00 H new ATOM 0 HE3 LYS A 375 0.246 7.470 -4.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 0.457 9.615 -5.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 1.497 9.464 -4.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 2.101 9.261 -6.107 1.00 0.00 H new ATOM 155 N ILE A 376 -0.875 4.484 -1.752 1.00 0.00 N ATOM 156 CA ILE A 376 -1.465 3.350 -1.052 1.00 0.00 C ATOM 157 C ILE A 376 -1.960 2.294 -2.035 1.00 0.00 C ATOM 158 O ILE A 376 -2.723 2.595 -2.953 1.00 0.00 O ATOM 159 CB ILE A 376 -2.636 3.789 -0.154 1.00 0.00 C ATOM 160 CG1 ILE A 376 -2.159 4.806 0.884 1.00 0.00 C ATOM 161 CG2 ILE A 376 -3.263 2.582 0.528 1.00 0.00 C ATOM 162 CD1 ILE A 376 -3.282 5.419 1.691 1.00 0.00 C ATOM 0 H ILE A 376 -1.414 4.812 -2.553 1.00 0.00 H new ATOM 0 HA ILE A 376 -0.681 2.922 -0.428 1.00 0.00 H new ATOM 0 HB ILE A 376 -3.394 4.263 -0.778 1.00 0.00 H new ATOM 0 HG12 ILE A 376 -1.459 4.319 1.563 1.00 0.00 H new ATOM 0 HG13 ILE A 376 -1.611 5.600 0.377 1.00 0.00 H new ATOM 0 HG21 ILE A 376 -4.089 2.909 1.159 1.00 0.00 H new ATOM 0 HG22 ILE A 376 -3.635 1.890 -0.227 1.00 0.00 H new ATOM 0 HG23 ILE A 376 -2.514 2.081 1.141 1.00 0.00 H new ATOM 0 HD11 ILE A 376 -2.870 6.130 2.407 1.00 0.00 H new ATOM 0 HD12 ILE A 376 -3.971 5.935 1.022 1.00 0.00 H new ATOM 0 HD13 ILE A 376 -3.816 4.634 2.226 1.00 0.00 H new ATOM 174 N CYS A 377 -1.522 1.056 -1.835 1.00 0.00 N ATOM 175 CA CYS A 377 -1.921 -0.046 -2.703 1.00 0.00 C ATOM 176 C CYS A 377 -3.442 -0.149 -2.786 1.00 0.00 C ATOM 177 O CYS A 377 -4.132 -0.336 -1.784 1.00 0.00 O ATOM 178 CB CYS A 377 -1.337 -1.364 -2.190 1.00 0.00 C ATOM 179 SG CYS A 377 -1.742 -2.809 -3.223 1.00 0.00 S ATOM 0 H CYS A 377 -0.890 0.790 -1.079 1.00 0.00 H new ATOM 0 HA CYS A 377 -1.532 0.152 -3.702 1.00 0.00 H new ATOM 0 HB2 CYS A 377 -0.253 -1.268 -2.127 1.00 0.00 H new ATOM 0 HB3 CYS A 377 -1.701 -1.541 -1.178 1.00 0.00 H new ATOM 0 HG CYS A 377 -1.190 -2.675 -4.392 1.00 0.00 H new ATOM 184 N PRO A 378 -3.977 -0.026 -4.010 1.00 0.00 N ATOM 185 CA PRO A 378 -5.420 -0.103 -4.254 1.00 0.00 C ATOM 186 C PRO A 378 -5.968 -1.511 -4.050 1.00 0.00 C ATOM 187 O PRO A 378 -7.155 -1.762 -4.261 1.00 0.00 O ATOM 188 CB PRO A 378 -5.555 0.316 -5.720 1.00 0.00 C ATOM 189 CG PRO A 378 -4.237 -0.014 -6.331 1.00 0.00 C ATOM 190 CD PRO A 378 -3.214 0.199 -5.249 1.00 0.00 C ATOM 0 HA PRO A 378 -5.984 0.524 -3.564 1.00 0.00 H new ATOM 0 HB2 PRO A 378 -6.365 -0.222 -6.212 1.00 0.00 H new ATOM 0 HB3 PRO A 378 -5.778 1.379 -5.809 1.00 0.00 H new ATOM 0 HG2 PRO A 378 -4.219 -1.044 -6.688 1.00 0.00 H new ATOM 0 HG3 PRO A 378 -4.035 0.625 -7.191 1.00 0.00 H new ATOM 0 HD2 PRO A 378 -2.381 -0.498 -5.340 1.00 0.00 H new ATOM 0 HD3 PRO A 378 -2.794 1.204 -5.285 1.00 0.00 H new ATOM 198 N ARG A 379 -5.097 -2.426 -3.637 1.00 0.00 N ATOM 199 CA ARG A 379 -5.495 -3.809 -3.405 1.00 0.00 C ATOM 200 C ARG A 379 -5.634 -4.092 -1.912 1.00 0.00 C ATOM 201 O ARG A 379 -6.725 -4.389 -1.424 1.00 0.00 O ATOM 202 CB ARG A 379 -4.474 -4.766 -4.023 1.00 0.00 C ATOM 203 CG ARG A 379 -4.987 -6.189 -4.175 1.00 0.00 C ATOM 204 CD ARG A 379 -4.823 -6.980 -2.887 1.00 0.00 C ATOM 205 NE ARG A 379 -4.687 -8.412 -3.138 1.00 0.00 N ATOM 206 CZ ARG A 379 -4.106 -9.255 -2.291 1.00 0.00 C ATOM 207 NH1 ARG A 379 -3.610 -8.811 -1.144 1.00 0.00 N ATOM 208 NH2 ARG A 379 -4.020 -10.545 -2.591 1.00 0.00 N ATOM 0 H ARG A 379 -4.112 -2.234 -3.456 1.00 0.00 H new ATOM 0 HA ARG A 379 -6.464 -3.966 -3.879 1.00 0.00 H new ATOM 0 HB2 ARG A 379 -4.181 -4.388 -5.002 1.00 0.00 H new ATOM 0 HB3 ARG A 379 -3.577 -4.776 -3.404 1.00 0.00 H new ATOM 0 HG2 ARG A 379 -6.039 -6.169 -4.460 1.00 0.00 H new ATOM 0 HG3 ARG A 379 -4.448 -6.687 -4.981 1.00 0.00 H new ATOM 0 HD2 ARG A 379 -3.945 -6.621 -2.350 1.00 0.00 H new ATOM 0 HD3 ARG A 379 -5.684 -6.805 -2.242 1.00 0.00 H new ATOM 0 HE ARG A 379 -5.058 -8.786 -4.011 1.00 0.00 H new ATOM 0 HH11 ARG A 379 -3.674 -7.820 -0.910 1.00 0.00 H new ATOM 0 HH12 ARG A 379 -3.165 -9.460 -0.496 1.00 0.00 H new ATOM 0 HH21 ARG A 379 -4.400 -10.890 -3.472 1.00 0.00 H new ATOM 0 HH22 ARG A 379 -3.574 -11.191 -1.940 1.00 0.00 H new ATOM 222 N CYS A 380 -4.521 -3.997 -1.191 1.00 0.00 N ATOM 223 CA CYS A 380 -4.518 -4.244 0.246 1.00 0.00 C ATOM 224 C CYS A 380 -4.670 -2.938 1.022 1.00 0.00 C ATOM 225 O CYS A 380 -5.199 -2.923 2.132 1.00 0.00 O ATOM 226 CB CYS A 380 -3.224 -4.948 0.661 1.00 0.00 C ATOM 227 SG CYS A 380 -1.708 -4.043 0.212 1.00 0.00 S ATOM 0 H CYS A 380 -3.610 -3.751 -1.579 1.00 0.00 H new ATOM 0 HA CYS A 380 -5.366 -4.888 0.481 1.00 0.00 H new ATOM 0 HB2 CYS A 380 -3.237 -5.102 1.740 1.00 0.00 H new ATOM 0 HB3 CYS A 380 -3.196 -5.935 0.199 1.00 0.00 H new ATOM 0 HG CYS A 380 -1.757 -3.711 -1.044 1.00 0.00 H new ATOM 232 N ASN A 381 -4.202 -1.845 0.428 1.00 0.00 N ATOM 233 CA ASN A 381 -4.286 -0.535 1.063 1.00 0.00 C ATOM 234 C ASN A 381 -3.358 -0.456 2.271 1.00 0.00 C ATOM 235 O ASN A 381 -3.774 -0.069 3.362 1.00 0.00 O ATOM 236 CB ASN A 381 -5.726 -0.244 1.492 1.00 0.00 C ATOM 237 CG ASN A 381 -6.723 -0.494 0.377 1.00 0.00 C ATOM 238 OD1 ASN A 381 -7.143 -1.628 0.147 1.00 0.00 O ATOM 239 ND2 ASN A 381 -7.106 0.569 -0.322 1.00 0.00 N ATOM 0 H ASN A 381 -3.761 -1.841 -0.492 1.00 0.00 H new ATOM 0 HA ASN A 381 -3.972 0.214 0.336 1.00 0.00 H new ATOM 0 HB2 ASN A 381 -5.980 -0.867 2.349 1.00 0.00 H new ATOM 0 HB3 ASN A 381 -5.802 0.793 1.818 1.00 0.00 H new ATOM 0 HD21 ASN A 381 -7.775 0.464 -1.085 1.00 0.00 H new ATOM 0 HD22 ASN A 381 -6.731 1.490 -0.096 1.00 0.00 H new ATOM 246 N ALA A 382 -2.097 -0.823 2.066 1.00 0.00 N ATOM 247 CA ALA A 382 -1.109 -0.791 3.137 1.00 0.00 C ATOM 248 C ALA A 382 -0.510 0.603 3.290 1.00 0.00 C ATOM 249 O ALA A 382 -0.860 1.523 2.551 1.00 0.00 O ATOM 250 CB ALA A 382 -0.012 -1.812 2.874 1.00 0.00 C ATOM 0 H ALA A 382 -1.736 -1.146 1.168 1.00 0.00 H new ATOM 0 HA ALA A 382 -1.612 -1.046 4.069 1.00 0.00 H new ATOM 0 HB1 ALA A 382 0.719 -1.777 3.682 1.00 0.00 H new ATOM 0 HB2 ALA A 382 -0.448 -2.810 2.822 1.00 0.00 H new ATOM 0 HB3 ALA A 382 0.480 -1.582 1.929 1.00 0.00 H new ATOM 256 N GLN A 383 0.393 0.752 4.254 1.00 0.00 N ATOM 257 CA GLN A 383 1.038 2.035 4.504 1.00 0.00 C ATOM 258 C GLN A 383 2.525 1.971 4.170 1.00 0.00 C ATOM 259 O GLN A 383 3.294 1.286 4.844 1.00 0.00 O ATOM 260 CB GLN A 383 0.849 2.449 5.964 1.00 0.00 C ATOM 261 CG GLN A 383 -0.575 2.862 6.300 1.00 0.00 C ATOM 262 CD GLN A 383 -0.681 3.556 7.643 1.00 0.00 C ATOM 263 OE1 GLN A 383 -0.985 2.928 8.658 1.00 0.00 O ATOM 264 NE2 GLN A 383 -0.429 4.860 7.657 1.00 0.00 N ATOM 0 H GLN A 383 0.694 0.000 4.874 1.00 0.00 H new ATOM 0 HA GLN A 383 0.571 2.779 3.859 1.00 0.00 H new ATOM 0 HB2 GLN A 383 1.140 1.619 6.609 1.00 0.00 H new ATOM 0 HB3 GLN A 383 1.521 3.277 6.188 1.00 0.00 H new ATOM 0 HG2 GLN A 383 -0.949 3.527 5.522 1.00 0.00 H new ATOM 0 HG3 GLN A 383 -1.215 1.979 6.300 1.00 0.00 H new ATOM 0 HE21 GLN A 383 -0.181 5.341 6.792 1.00 0.00 H new ATOM 0 HE22 GLN A 383 -0.484 5.381 8.532 1.00 0.00 H new ATOM 273 N PHE A 384 2.923 2.689 3.125 1.00 0.00 N ATOM 274 CA PHE A 384 4.318 2.713 2.701 1.00 0.00 C ATOM 275 C PHE A 384 4.859 4.140 2.689 1.00 0.00 C ATOM 276 O PHE A 384 4.105 5.102 2.832 1.00 0.00 O ATOM 277 CB PHE A 384 4.461 2.090 1.311 1.00 0.00 C ATOM 278 CG PHE A 384 4.078 0.638 1.262 1.00 0.00 C ATOM 279 CD1 PHE A 384 4.782 -0.303 1.996 1.00 0.00 C ATOM 280 CD2 PHE A 384 3.013 0.215 0.483 1.00 0.00 C ATOM 281 CE1 PHE A 384 4.432 -1.639 1.954 1.00 0.00 C ATOM 282 CE2 PHE A 384 2.658 -1.120 0.437 1.00 0.00 C ATOM 283 CZ PHE A 384 3.369 -2.048 1.173 1.00 0.00 C ATOM 0 H PHE A 384 2.299 3.262 2.556 1.00 0.00 H new ATOM 0 HA PHE A 384 4.899 2.129 3.415 1.00 0.00 H new ATOM 0 HB2 PHE A 384 3.841 2.645 0.607 1.00 0.00 H new ATOM 0 HB3 PHE A 384 5.494 2.197 0.978 1.00 0.00 H new ATOM 0 HD1 PHE A 384 5.614 0.012 2.608 1.00 0.00 H new ATOM 0 HD2 PHE A 384 2.454 0.936 -0.095 1.00 0.00 H new ATOM 0 HE1 PHE A 384 4.989 -2.362 2.531 1.00 0.00 H new ATOM 0 HE2 PHE A 384 1.826 -1.437 -0.174 1.00 0.00 H new ATOM 0 HZ PHE A 384 3.094 -3.092 1.138 1.00 0.00 H new ATOM 293 N ARG A 385 6.171 4.267 2.518 1.00 0.00 N ATOM 294 CA ARG A 385 6.814 5.576 2.489 1.00 0.00 C ATOM 295 C ARG A 385 7.541 5.795 1.165 1.00 0.00 C ATOM 296 O ARG A 385 7.292 6.775 0.463 1.00 0.00 O ATOM 297 CB ARG A 385 7.798 5.709 3.652 1.00 0.00 C ATOM 298 CG ARG A 385 7.129 6.000 4.986 1.00 0.00 C ATOM 299 CD ARG A 385 8.064 5.716 6.151 1.00 0.00 C ATOM 300 NE ARG A 385 7.536 6.227 7.413 1.00 0.00 N ATOM 301 CZ ARG A 385 7.882 5.747 8.603 1.00 0.00 C ATOM 302 NH1 ARG A 385 8.752 4.751 8.692 1.00 0.00 N ATOM 303 NH2 ARG A 385 7.358 6.265 9.706 1.00 0.00 N ATOM 0 H ARG A 385 6.809 3.480 2.398 1.00 0.00 H new ATOM 0 HA ARG A 385 6.040 6.337 2.588 1.00 0.00 H new ATOM 0 HB2 ARG A 385 8.373 4.787 3.737 1.00 0.00 H new ATOM 0 HB3 ARG A 385 8.506 6.507 3.428 1.00 0.00 H new ATOM 0 HG2 ARG A 385 6.814 7.043 5.017 1.00 0.00 H new ATOM 0 HG3 ARG A 385 6.229 5.392 5.083 1.00 0.00 H new ATOM 0 HD2 ARG A 385 8.224 4.641 6.234 1.00 0.00 H new ATOM 0 HD3 ARG A 385 9.036 6.169 5.955 1.00 0.00 H new ATOM 0 HE ARG A 385 6.865 6.994 7.379 1.00 0.00 H new ATOM 0 HH11 ARG A 385 9.158 4.351 7.846 1.00 0.00 H new ATOM 0 HH12 ARG A 385 9.016 4.384 9.607 1.00 0.00 H new ATOM 0 HH21 ARG A 385 6.689 7.032 9.641 1.00 0.00 H new ATOM 0 HH22 ARG A 385 7.624 5.896 10.619 1.00 0.00 H new ATOM 317 N VAL A 386 8.441 4.876 0.831 1.00 0.00 N ATOM 318 CA VAL A 386 9.204 4.968 -0.408 1.00 0.00 C ATOM 319 C VAL A 386 8.487 4.256 -1.549 1.00 0.00 C ATOM 320 O VAL A 386 7.572 3.463 -1.324 1.00 0.00 O ATOM 321 CB VAL A 386 10.613 4.366 -0.246 1.00 0.00 C ATOM 322 CG1 VAL A 386 11.387 5.104 0.836 1.00 0.00 C ATOM 323 CG2 VAL A 386 10.524 2.881 0.069 1.00 0.00 C ATOM 0 H VAL A 386 8.660 4.059 1.401 1.00 0.00 H new ATOM 0 HA VAL A 386 9.295 6.028 -0.645 1.00 0.00 H new ATOM 0 HB VAL A 386 11.150 4.483 -1.187 1.00 0.00 H new ATOM 0 HG11 VAL A 386 12.380 4.665 0.937 1.00 0.00 H new ATOM 0 HG12 VAL A 386 11.481 6.155 0.564 1.00 0.00 H new ATOM 0 HG13 VAL A 386 10.856 5.021 1.784 1.00 0.00 H new ATOM 0 HG21 VAL A 386 11.528 2.472 0.180 1.00 0.00 H new ATOM 0 HG22 VAL A 386 9.969 2.738 0.996 1.00 0.00 H new ATOM 0 HG23 VAL A 386 10.011 2.367 -0.744 1.00 0.00 H new ATOM 333 N THR A 387 8.910 4.542 -2.777 1.00 0.00 N ATOM 334 CA THR A 387 8.308 3.929 -3.954 1.00 0.00 C ATOM 335 C THR A 387 8.774 2.488 -4.123 1.00 0.00 C ATOM 336 O THR A 387 7.990 1.612 -4.487 1.00 0.00 O ATOM 337 CB THR A 387 8.647 4.719 -5.233 1.00 0.00 C ATOM 338 OG1 THR A 387 8.047 4.089 -6.371 1.00 0.00 O ATOM 339 CG2 THR A 387 10.152 4.808 -5.431 1.00 0.00 C ATOM 0 H THR A 387 9.667 5.194 -2.982 1.00 0.00 H new ATOM 0 HA THR A 387 7.229 3.943 -3.801 1.00 0.00 H new ATOM 0 HB THR A 387 8.251 5.729 -5.126 1.00 0.00 H new ATOM 0 HG1 THR A 387 8.266 4.598 -7.180 1.00 0.00 H new ATOM 0 HG21 THR A 387 10.367 5.370 -6.340 1.00 0.00 H new ATOM 0 HG22 THR A 387 10.602 5.314 -4.577 1.00 0.00 H new ATOM 0 HG23 THR A 387 10.567 3.804 -5.518 1.00 0.00 H new ATOM 347 N GLU A 388 10.054 2.249 -3.854 1.00 0.00 N ATOM 348 CA GLU A 388 10.622 0.912 -3.977 1.00 0.00 C ATOM 349 C GLU A 388 9.734 -0.123 -3.291 1.00 0.00 C ATOM 350 O GLU A 388 9.276 -1.077 -3.918 1.00 0.00 O ATOM 351 CB GLU A 388 12.028 0.874 -3.373 1.00 0.00 C ATOM 352 CG GLU A 388 12.805 -0.386 -3.718 1.00 0.00 C ATOM 353 CD GLU A 388 13.433 -0.324 -5.096 1.00 0.00 C ATOM 354 OE1 GLU A 388 12.691 -0.111 -6.077 1.00 0.00 O ATOM 355 OE2 GLU A 388 14.667 -0.489 -5.194 1.00 0.00 O ATOM 0 H GLU A 388 10.716 2.963 -3.550 1.00 0.00 H new ATOM 0 HA GLU A 388 10.682 0.667 -5.037 1.00 0.00 H new ATOM 0 HB2 GLU A 388 12.587 1.742 -3.721 1.00 0.00 H new ATOM 0 HB3 GLU A 388 11.951 0.958 -2.289 1.00 0.00 H new ATOM 0 HG2 GLU A 388 13.586 -0.542 -2.974 1.00 0.00 H new ATOM 0 HG3 GLU A 388 12.137 -1.246 -3.665 1.00 0.00 H new ATOM 362 N ALA A 389 9.496 0.075 -1.998 1.00 0.00 N ATOM 363 CA ALA A 389 8.662 -0.839 -1.227 1.00 0.00 C ATOM 364 C ALA A 389 7.404 -1.219 -2.000 1.00 0.00 C ATOM 365 O ALA A 389 7.023 -2.389 -2.049 1.00 0.00 O ATOM 366 CB ALA A 389 8.293 -0.214 0.111 1.00 0.00 C ATOM 0 H ALA A 389 9.869 0.859 -1.463 1.00 0.00 H new ATOM 0 HA ALA A 389 9.234 -1.749 -1.046 1.00 0.00 H new ATOM 0 HB1 ALA A 389 7.670 -0.907 0.677 1.00 0.00 H new ATOM 0 HB2 ALA A 389 9.201 0.001 0.675 1.00 0.00 H new ATOM 0 HB3 ALA A 389 7.743 0.712 -0.059 1.00 0.00 H new ATOM 372 N LEU A 390 6.762 -0.224 -2.603 1.00 0.00 N ATOM 373 CA LEU A 390 5.546 -0.455 -3.374 1.00 0.00 C ATOM 374 C LEU A 390 5.845 -1.253 -4.639 1.00 0.00 C ATOM 375 O LEU A 390 5.141 -2.210 -4.962 1.00 0.00 O ATOM 376 CB LEU A 390 4.891 0.878 -3.742 1.00 0.00 C ATOM 377 CG LEU A 390 4.055 1.541 -2.647 1.00 0.00 C ATOM 378 CD1 LEU A 390 3.820 3.008 -2.969 1.00 0.00 C ATOM 379 CD2 LEU A 390 2.731 0.812 -2.472 1.00 0.00 C ATOM 0 H LEU A 390 7.064 0.750 -2.573 1.00 0.00 H new ATOM 0 HA LEU A 390 4.859 -1.033 -2.756 1.00 0.00 H new ATOM 0 HB2 LEU A 390 5.674 1.573 -4.044 1.00 0.00 H new ATOM 0 HB3 LEU A 390 4.253 0.719 -4.612 1.00 0.00 H new ATOM 0 HG LEU A 390 4.607 1.481 -1.709 1.00 0.00 H new ATOM 0 HD11 LEU A 390 3.223 3.463 -2.178 1.00 0.00 H new ATOM 0 HD12 LEU A 390 4.778 3.522 -3.042 1.00 0.00 H new ATOM 0 HD13 LEU A 390 3.290 3.092 -3.918 1.00 0.00 H new ATOM 0 HD21 LEU A 390 2.149 1.298 -1.689 1.00 0.00 H new ATOM 0 HD22 LEU A 390 2.174 0.840 -3.408 1.00 0.00 H new ATOM 0 HD23 LEU A 390 2.920 -0.225 -2.193 1.00 0.00 H new ATOM 391 N ARG A 391 6.896 -0.855 -5.349 1.00 0.00 N ATOM 392 CA ARG A 391 7.289 -1.534 -6.577 1.00 0.00 C ATOM 393 C ARG A 391 7.252 -3.049 -6.397 1.00 0.00 C ATOM 394 O ARG A 391 6.526 -3.751 -7.100 1.00 0.00 O ATOM 395 CB ARG A 391 8.692 -1.095 -7.001 1.00 0.00 C ATOM 396 CG ARG A 391 8.728 0.274 -7.662 1.00 0.00 C ATOM 397 CD ARG A 391 8.417 0.183 -9.148 1.00 0.00 C ATOM 398 NE ARG A 391 7.023 -0.173 -9.395 1.00 0.00 N ATOM 399 CZ ARG A 391 6.010 0.671 -9.235 1.00 0.00 C ATOM 400 NH1 ARG A 391 6.235 1.913 -8.831 1.00 0.00 N ATOM 401 NH2 ARG A 391 4.768 0.273 -9.481 1.00 0.00 N ATOM 0 H ARG A 391 7.490 -0.066 -5.094 1.00 0.00 H new ATOM 0 HA ARG A 391 6.578 -1.260 -7.357 1.00 0.00 H new ATOM 0 HB2 ARG A 391 9.340 -1.083 -6.125 1.00 0.00 H new ATOM 0 HB3 ARG A 391 9.102 -1.833 -7.691 1.00 0.00 H new ATOM 0 HG2 ARG A 391 8.007 0.932 -7.178 1.00 0.00 H new ATOM 0 HG3 ARG A 391 9.712 0.721 -7.522 1.00 0.00 H new ATOM 0 HD2 ARG A 391 8.637 1.139 -9.623 1.00 0.00 H new ATOM 0 HD3 ARG A 391 9.068 -0.559 -9.610 1.00 0.00 H new ATOM 0 HE ARG A 391 6.816 -1.122 -9.707 1.00 0.00 H new ATOM 0 HH11 ARG A 391 7.188 2.223 -8.642 1.00 0.00 H new ATOM 0 HH12 ARG A 391 5.455 2.559 -8.709 1.00 0.00 H new ATOM 0 HH21 ARG A 391 4.591 -0.682 -9.793 1.00 0.00 H new ATOM 0 HH22 ARG A 391 3.991 0.922 -9.358 1.00 0.00 H new ATOM 415 N GLY A 392 8.042 -3.547 -5.450 1.00 0.00 N ATOM 416 CA GLY A 392 8.085 -4.975 -5.194 1.00 0.00 C ATOM 417 C GLY A 392 6.799 -5.493 -4.582 1.00 0.00 C ATOM 418 O GLY A 392 6.125 -6.345 -5.163 1.00 0.00 O ATOM 0 H GLY A 392 8.653 -2.987 -4.856 1.00 0.00 H new ATOM 0 HA2 GLY A 392 8.278 -5.503 -6.128 1.00 0.00 H new ATOM 0 HA3 GLY A 392 8.917 -5.196 -4.525 1.00 0.00 H new ATOM 422 N HIS A 393 6.457 -4.980 -3.404 1.00 0.00 N ATOM 423 CA HIS A 393 5.243 -5.397 -2.712 1.00 0.00 C ATOM 424 C HIS A 393 4.092 -5.582 -3.697 1.00 0.00 C ATOM 425 O HIS A 393 3.461 -6.638 -3.737 1.00 0.00 O ATOM 426 CB HIS A 393 4.858 -4.370 -1.647 1.00 0.00 C ATOM 427 CG HIS A 393 3.414 -4.424 -1.256 1.00 0.00 C ATOM 428 ND1 HIS A 393 2.921 -5.307 -0.318 1.00 0.00 N ATOM 429 CD2 HIS A 393 2.353 -3.697 -1.680 1.00 0.00 C ATOM 430 CE1 HIS A 393 1.620 -5.123 -0.184 1.00 0.00 C ATOM 431 NE2 HIS A 393 1.251 -4.151 -0.998 1.00 0.00 N ATOM 0 H HIS A 393 7.004 -4.275 -2.909 1.00 0.00 H new ATOM 0 HA HIS A 393 5.441 -6.353 -2.228 1.00 0.00 H new ATOM 0 HB2 HIS A 393 5.472 -4.531 -0.761 1.00 0.00 H new ATOM 0 HB3 HIS A 393 5.088 -3.371 -2.018 1.00 0.00 H new ATOM 0 HD2 HIS A 393 2.370 -2.908 -2.417 1.00 0.00 H new ATOM 0 HE1 HIS A 393 0.969 -5.674 0.479 1.00 0.00 H new ATOM 0 HE2 HIS A 393 0.301 -3.795 -1.103 1.00 0.00 H new ATOM 439 N MET A 394 3.824 -4.548 -4.487 1.00 0.00 N ATOM 440 CA MET A 394 2.750 -4.598 -5.472 1.00 0.00 C ATOM 441 C MET A 394 2.987 -5.717 -6.481 1.00 0.00 C ATOM 442 O MET A 394 2.075 -6.480 -6.802 1.00 0.00 O ATOM 443 CB MET A 394 2.633 -3.257 -6.199 1.00 0.00 C ATOM 444 CG MET A 394 1.882 -2.199 -5.406 1.00 0.00 C ATOM 445 SD MET A 394 0.114 -2.194 -5.755 1.00 0.00 S ATOM 446 CE MET A 394 0.079 -1.315 -7.315 1.00 0.00 C ATOM 0 H MET A 394 4.335 -3.666 -4.464 1.00 0.00 H new ATOM 0 HA MET A 394 1.818 -4.801 -4.945 1.00 0.00 H new ATOM 0 HB2 MET A 394 3.633 -2.888 -6.426 1.00 0.00 H new ATOM 0 HB3 MET A 394 2.127 -3.413 -7.152 1.00 0.00 H new ATOM 0 HG2 MET A 394 2.038 -2.370 -4.341 1.00 0.00 H new ATOM 0 HG3 MET A 394 2.296 -1.217 -5.635 1.00 0.00 H new ATOM 0 HE1 MET A 394 -0.765 -1.663 -7.910 1.00 0.00 H new ATOM 0 HE2 MET A 394 -0.025 -0.246 -7.128 1.00 0.00 H new ATOM 0 HE3 MET A 394 1.006 -1.500 -7.858 1.00 0.00 H new ATOM 456 N CYS A 395 4.216 -5.809 -6.976 1.00 0.00 N ATOM 457 CA CYS A 395 4.573 -6.835 -7.950 1.00 0.00 C ATOM 458 C CYS A 395 4.018 -8.194 -7.535 1.00 0.00 C ATOM 459 O CYS A 395 3.458 -8.923 -8.354 1.00 0.00 O ATOM 460 CB CYS A 395 6.093 -6.916 -8.103 1.00 0.00 C ATOM 461 SG CYS A 395 6.643 -7.992 -9.448 1.00 0.00 S ATOM 0 H CYS A 395 4.982 -5.186 -6.719 1.00 0.00 H new ATOM 0 HA CYS A 395 4.133 -6.560 -8.909 1.00 0.00 H new ATOM 0 HB2 CYS A 395 6.484 -5.913 -8.271 1.00 0.00 H new ATOM 0 HB3 CYS A 395 6.523 -7.273 -7.167 1.00 0.00 H new ATOM 0 HG CYS A 395 7.942 -7.994 -9.499 1.00 0.00 H new ATOM 467 N TYR A 396 4.179 -8.529 -6.260 1.00 0.00 N ATOM 468 CA TYR A 396 3.698 -9.803 -5.738 1.00 0.00 C ATOM 469 C TYR A 396 2.236 -9.701 -5.316 1.00 0.00 C ATOM 470 O TYR A 396 1.383 -10.442 -5.806 1.00 0.00 O ATOM 471 CB TYR A 396 4.553 -10.246 -4.550 1.00 0.00 C ATOM 472 CG TYR A 396 5.983 -10.570 -4.920 1.00 0.00 C ATOM 473 CD1 TYR A 396 6.295 -11.730 -5.618 1.00 0.00 C ATOM 474 CD2 TYR A 396 7.022 -9.716 -4.572 1.00 0.00 C ATOM 475 CE1 TYR A 396 7.600 -12.031 -5.958 1.00 0.00 C ATOM 476 CE2 TYR A 396 8.330 -10.007 -4.909 1.00 0.00 C ATOM 477 CZ TYR A 396 8.614 -11.166 -5.602 1.00 0.00 C ATOM 478 OH TYR A 396 9.915 -11.460 -5.938 1.00 0.00 O ATOM 0 H TYR A 396 4.639 -7.936 -5.569 1.00 0.00 H new ATOM 0 HA TYR A 396 3.778 -10.546 -6.532 1.00 0.00 H new ATOM 0 HB2 TYR A 396 4.551 -9.457 -3.798 1.00 0.00 H new ATOM 0 HB3 TYR A 396 4.097 -11.124 -4.092 1.00 0.00 H new ATOM 0 HD1 TYR A 396 5.503 -12.409 -5.900 1.00 0.00 H new ATOM 0 HD2 TYR A 396 6.804 -8.809 -4.028 1.00 0.00 H new ATOM 0 HE1 TYR A 396 7.825 -12.938 -6.499 1.00 0.00 H new ATOM 0 HE2 TYR A 396 9.126 -9.331 -4.632 1.00 0.00 H new ATOM 0 HH TYR A 396 10.505 -10.748 -5.614 1.00 0.00 H new ATOM 488 N CYS A 397 1.953 -8.777 -4.404 1.00 0.00 N ATOM 489 CA CYS A 397 0.594 -8.575 -3.915 1.00 0.00 C ATOM 490 C CYS A 397 -0.384 -8.414 -5.075 1.00 0.00 C ATOM 491 O CYS A 397 -1.319 -9.201 -5.226 1.00 0.00 O ATOM 492 CB CYS A 397 0.534 -7.345 -3.008 1.00 0.00 C ATOM 493 SG CYS A 397 -1.154 -6.732 -2.698 1.00 0.00 S ATOM 0 H CYS A 397 2.647 -8.156 -3.988 1.00 0.00 H new ATOM 0 HA CYS A 397 0.307 -9.456 -3.341 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.002 -7.587 -2.054 1.00 0.00 H new ATOM 0 HB3 CYS A 397 1.123 -6.546 -3.458 1.00 0.00 H new ATOM 0 HG CYS A 397 -1.158 -5.996 -1.627 1.00 0.00 H new ATOM 498 N CYS A 398 -0.160 -7.391 -5.892 1.00 0.00 N ATOM 499 CA CYS A 398 -1.022 -7.126 -7.039 1.00 0.00 C ATOM 500 C CYS A 398 -0.198 -6.964 -8.312 1.00 0.00 C ATOM 501 O CYS A 398 0.129 -5.854 -8.732 1.00 0.00 O ATOM 502 CB CYS A 398 -1.858 -5.869 -6.795 1.00 0.00 C ATOM 503 SG CYS A 398 -2.865 -5.366 -8.210 1.00 0.00 S ATOM 0 H CYS A 398 0.610 -6.732 -5.782 1.00 0.00 H new ATOM 0 HA CYS A 398 -1.689 -7.978 -7.166 1.00 0.00 H new ATOM 0 HB2 CYS A 398 -2.512 -6.041 -5.940 1.00 0.00 H new ATOM 0 HB3 CYS A 398 -1.192 -5.049 -6.527 1.00 0.00 H new ATOM 0 HG CYS A 398 -2.116 -5.288 -9.270 1.00 0.00 H new ATOM 509 N PRO A 399 0.149 -8.097 -8.941 1.00 0.00 N ATOM 510 CA PRO A 399 0.941 -8.108 -10.174 1.00 0.00 C ATOM 511 C PRO A 399 0.161 -7.568 -11.368 1.00 0.00 C ATOM 512 O PRO A 399 0.667 -7.539 -12.489 1.00 0.00 O ATOM 513 CB PRO A 399 1.266 -9.590 -10.374 1.00 0.00 C ATOM 514 CG PRO A 399 0.174 -10.316 -9.669 1.00 0.00 C ATOM 515 CD PRO A 399 -0.206 -9.455 -8.496 1.00 0.00 C ATOM 0 HA PRO A 399 1.822 -7.471 -10.098 1.00 0.00 H new ATOM 0 HB2 PRO A 399 1.295 -9.850 -11.432 1.00 0.00 H new ATOM 0 HB3 PRO A 399 2.241 -9.841 -9.957 1.00 0.00 H new ATOM 0 HG2 PRO A 399 -0.679 -10.475 -10.329 1.00 0.00 H new ATOM 0 HG3 PRO A 399 0.509 -11.299 -9.339 1.00 0.00 H new ATOM 0 HD2 PRO A 399 -1.268 -9.537 -8.264 1.00 0.00 H new ATOM 0 HD3 PRO A 399 0.340 -9.738 -7.596 1.00 0.00 H new