USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=8 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 57:sc= 1.14 USER MOD Set 1.2: A 380 CYS SG : rot -49:sc= -4.11! USER MOD Set 1.3: A 393 HIS : no HD1:sc= -0.451 K(o=-4.3,f=-6.2) USER MOD Set 1.4: A 397 CYS SG : rot -145:sc= -0.881 USER MOD Single : A 375 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 381 ASN : amide:sc= -1.28 X(o=-1.3,f=-1.3) USER MOD Single : A 383 GLN : amide:sc=-0.00376 X(o=-0.0038,f=0) USER MOD Single : A 387 THR OG1 : rot 180:sc= 0 USER MOD Single : A 394 MET CE :methyl 159:sc= 0 (180deg=-0.224) 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= -0.0202 USER MOD ----------------------------------------------------------------- ATOM 133 N LYS A 375 0.843 7.183 -2.157 1.00 0.00 N ATOM 134 CA LYS A 375 0.868 5.881 -2.814 1.00 0.00 C ATOM 135 C LYS A 375 0.451 4.776 -1.849 1.00 0.00 C ATOM 136 O LYS A 375 1.195 4.427 -0.932 1.00 0.00 O ATOM 137 CB LYS A 375 2.267 5.592 -3.363 1.00 0.00 C ATOM 138 CG LYS A 375 2.585 6.344 -4.644 1.00 0.00 C ATOM 139 CD LYS A 375 1.876 5.733 -5.841 1.00 0.00 C ATOM 140 CE LYS A 375 2.280 6.418 -7.138 1.00 0.00 C ATOM 141 NZ LYS A 375 1.287 6.181 -8.222 1.00 0.00 N ATOM 0 HA LYS A 375 0.157 5.905 -3.640 1.00 0.00 H new ATOM 0 HB2 LYS A 375 3.006 5.852 -2.606 1.00 0.00 H new ATOM 0 HB3 LYS A 375 2.362 4.522 -3.547 1.00 0.00 H new ATOM 0 HG2 LYS A 375 2.288 7.387 -4.538 1.00 0.00 H new ATOM 0 HG3 LYS A 375 3.662 6.335 -4.814 1.00 0.00 H new ATOM 0 HD2 LYS A 375 2.111 4.670 -5.901 1.00 0.00 H new ATOM 0 HD3 LYS A 375 0.797 5.814 -5.706 1.00 0.00 H new ATOM 0 HE2 LYS A 375 2.382 7.490 -6.967 1.00 0.00 H new ATOM 0 HE3 LYS A 375 3.257 6.051 -7.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 1.598 6.664 -9.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 1.208 5.160 -8.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 0.360 6.554 -7.932 1.00 0.00 H new ATOM 155 N ILE A 376 -0.741 4.229 -2.063 1.00 0.00 N ATOM 156 CA ILE A 376 -1.254 3.162 -1.213 1.00 0.00 C ATOM 157 C ILE A 376 -1.831 2.024 -2.048 1.00 0.00 C ATOM 158 O ILE A 376 -2.729 2.232 -2.864 1.00 0.00 O ATOM 159 CB ILE A 376 -2.341 3.681 -0.252 1.00 0.00 C ATOM 160 CG1 ILE A 376 -1.760 4.743 0.683 1.00 0.00 C ATOM 161 CG2 ILE A 376 -2.934 2.530 0.547 1.00 0.00 C ATOM 162 CD1 ILE A 376 -2.813 5.518 1.445 1.00 0.00 C ATOM 0 H ILE A 376 -1.369 4.507 -2.817 1.00 0.00 H new ATOM 0 HA ILE A 376 -0.412 2.791 -0.629 1.00 0.00 H new ATOM 0 HB ILE A 376 -3.138 4.138 -0.839 1.00 0.00 H new ATOM 0 HG12 ILE A 376 -1.089 4.261 1.394 1.00 0.00 H new ATOM 0 HG13 ILE A 376 -1.159 5.440 0.099 1.00 0.00 H new ATOM 0 HG21 ILE A 376 -3.700 2.912 1.221 1.00 0.00 H new ATOM 0 HG22 ILE A 376 -3.379 1.805 -0.135 1.00 0.00 H new ATOM 0 HG23 ILE A 376 -2.148 2.047 1.127 1.00 0.00 H new ATOM 0 HD11 ILE A 376 -2.329 6.253 2.088 1.00 0.00 H new ATOM 0 HD12 ILE A 376 -3.470 6.028 0.741 1.00 0.00 H new ATOM 0 HD13 ILE A 376 -3.399 4.831 2.056 1.00 0.00 H new ATOM 174 N CYS A 377 -1.310 0.820 -1.837 1.00 0.00 N ATOM 175 CA CYS A 377 -1.774 -0.353 -2.568 1.00 0.00 C ATOM 176 C CYS A 377 -3.294 -0.350 -2.694 1.00 0.00 C ATOM 177 O CYS A 377 -4.024 -0.436 -1.706 1.00 0.00 O ATOM 178 CB CYS A 377 -1.311 -1.632 -1.868 1.00 0.00 C ATOM 179 SG CYS A 377 -1.174 -3.076 -2.971 1.00 0.00 S ATOM 0 H CYS A 377 -0.566 0.631 -1.165 1.00 0.00 H new ATOM 0 HA CYS A 377 -1.345 -0.319 -3.569 1.00 0.00 H new ATOM 0 HB2 CYS A 377 -0.342 -1.449 -1.404 1.00 0.00 H new ATOM 0 HB3 CYS A 377 -2.009 -1.867 -1.065 1.00 0.00 H new ATOM 0 HG CYS A 377 -0.357 -2.802 -3.944 1.00 0.00 H new ATOM 184 N PRO A 378 -3.785 -0.250 -3.938 1.00 0.00 N ATOM 185 CA PRO A 378 -5.223 -0.235 -4.224 1.00 0.00 C ATOM 186 C PRO A 378 -5.879 -1.587 -3.969 1.00 0.00 C ATOM 187 O PRO A 378 -7.062 -1.777 -4.253 1.00 0.00 O ATOM 188 CB PRO A 378 -5.285 0.118 -5.712 1.00 0.00 C ATOM 189 CG PRO A 378 -3.979 -0.338 -6.264 1.00 0.00 C ATOM 190 CD PRO A 378 -2.974 -0.145 -5.163 1.00 0.00 C ATOM 0 HA PRO A 378 -5.759 0.465 -3.583 1.00 0.00 H new ATOM 0 HB2 PRO A 378 -6.119 -0.383 -6.203 1.00 0.00 H new ATOM 0 HB3 PRO A 378 -5.425 1.189 -5.859 1.00 0.00 H new ATOM 0 HG2 PRO A 378 -4.028 -1.383 -6.569 1.00 0.00 H new ATOM 0 HG3 PRO A 378 -3.706 0.239 -7.147 1.00 0.00 H new ATOM 0 HD2 PRO A 378 -2.193 -0.905 -5.194 1.00 0.00 H new ATOM 0 HD3 PRO A 378 -2.479 0.824 -5.236 1.00 0.00 H new ATOM 198 N ARG A 379 -5.104 -2.523 -3.431 1.00 0.00 N ATOM 199 CA ARG A 379 -5.611 -3.859 -3.138 1.00 0.00 C ATOM 200 C ARG A 379 -5.728 -4.078 -1.632 1.00 0.00 C ATOM 201 O ARG A 379 -6.799 -4.410 -1.124 1.00 0.00 O ATOM 202 CB ARG A 379 -4.694 -4.920 -3.749 1.00 0.00 C ATOM 203 CG ARG A 379 -5.254 -6.331 -3.663 1.00 0.00 C ATOM 204 CD ARG A 379 -4.144 -7.366 -3.573 1.00 0.00 C ATOM 205 NE ARG A 379 -4.598 -8.693 -3.981 1.00 0.00 N ATOM 206 CZ ARG A 379 -5.225 -9.537 -3.169 1.00 0.00 C ATOM 207 NH1 ARG A 379 -5.471 -9.194 -1.912 1.00 0.00 N ATOM 208 NH2 ARG A 379 -5.608 -10.727 -3.614 1.00 0.00 N ATOM 0 H ARG A 379 -4.123 -2.381 -3.189 1.00 0.00 H new ATOM 0 HA ARG A 379 -6.604 -3.949 -3.579 1.00 0.00 H new ATOM 0 HB2 ARG A 379 -4.513 -4.673 -4.795 1.00 0.00 H new ATOM 0 HB3 ARG A 379 -3.729 -4.889 -3.243 1.00 0.00 H new ATOM 0 HG2 ARG A 379 -5.902 -6.414 -2.790 1.00 0.00 H new ATOM 0 HG3 ARG A 379 -5.871 -6.533 -4.539 1.00 0.00 H new ATOM 0 HD2 ARG A 379 -3.310 -7.059 -4.204 1.00 0.00 H new ATOM 0 HD3 ARG A 379 -3.771 -7.409 -2.550 1.00 0.00 H new ATOM 0 HE ARG A 379 -4.424 -8.988 -4.942 1.00 0.00 H new ATOM 0 HH11 ARG A 379 -5.179 -8.280 -1.566 1.00 0.00 H new ATOM 0 HH12 ARG A 379 -5.953 -9.844 -1.291 1.00 0.00 H new ATOM 0 HH21 ARG A 379 -5.421 -10.994 -4.580 1.00 0.00 H new ATOM 0 HH22 ARG A 379 -6.089 -11.374 -2.990 1.00 0.00 H new ATOM 222 N CYS A 380 -4.619 -3.891 -0.925 1.00 0.00 N ATOM 223 CA CYS A 380 -4.595 -4.069 0.522 1.00 0.00 C ATOM 224 C CYS A 380 -4.335 -2.743 1.229 1.00 0.00 C ATOM 225 O CYS A 380 -3.857 -2.715 2.362 1.00 0.00 O ATOM 226 CB CYS A 380 -3.523 -5.088 0.914 1.00 0.00 C ATOM 227 SG CYS A 380 -1.816 -4.485 0.712 1.00 0.00 S ATOM 0 H CYS A 380 -3.724 -3.616 -1.331 1.00 0.00 H new ATOM 0 HA CYS A 380 -5.571 -4.441 0.833 1.00 0.00 H new ATOM 0 HB2 CYS A 380 -3.674 -5.377 1.954 1.00 0.00 H new ATOM 0 HB3 CYS A 380 -3.653 -5.987 0.311 1.00 0.00 H new ATOM 0 HG CYS A 380 -1.678 -3.962 -0.470 1.00 0.00 H new ATOM 232 N ASN A 381 -4.654 -1.645 0.552 1.00 0.00 N ATOM 233 CA ASN A 381 -4.454 -0.314 1.114 1.00 0.00 C ATOM 234 C ASN A 381 -3.234 -0.288 2.029 1.00 0.00 C ATOM 235 O ASN A 381 -3.235 0.377 3.065 1.00 0.00 O ATOM 236 CB ASN A 381 -5.697 0.125 1.891 1.00 0.00 C ATOM 237 CG ASN A 381 -5.759 1.629 2.081 1.00 0.00 C ATOM 238 OD1 ASN A 381 -6.119 2.367 1.164 1.00 0.00 O ATOM 239 ND2 ASN A 381 -5.407 2.089 3.276 1.00 0.00 N ATOM 0 H ASN A 381 -5.052 -1.650 -0.387 1.00 0.00 H new ATOM 0 HA ASN A 381 -4.284 0.380 0.291 1.00 0.00 H new ATOM 0 HB2 ASN A 381 -6.590 -0.209 1.362 1.00 0.00 H new ATOM 0 HB3 ASN A 381 -5.704 -0.362 2.866 1.00 0.00 H new ATOM 0 HD21 ASN A 381 -5.429 3.091 3.463 1.00 0.00 H new ATOM 0 HD22 ASN A 381 -5.115 1.440 4.007 1.00 0.00 H new ATOM 246 N ALA A 382 -2.192 -1.015 1.637 1.00 0.00 N ATOM 247 CA ALA A 382 -0.964 -1.073 2.420 1.00 0.00 C ATOM 248 C ALA A 382 -0.304 0.299 2.509 1.00 0.00 C ATOM 249 O ALA A 382 -0.267 1.044 1.530 1.00 0.00 O ATOM 250 CB ALA A 382 -0.001 -2.085 1.817 1.00 0.00 C ATOM 0 H ALA A 382 -2.174 -1.571 0.782 1.00 0.00 H new ATOM 0 HA ALA A 382 -1.222 -1.390 3.431 1.00 0.00 H new ATOM 0 HB1 ALA A 382 0.912 -2.118 2.412 1.00 0.00 H new ATOM 0 HB2 ALA A 382 -0.466 -3.071 1.811 1.00 0.00 H new ATOM 0 HB3 ALA A 382 0.242 -1.792 0.796 1.00 0.00 H new ATOM 256 N GLN A 383 0.215 0.626 3.688 1.00 0.00 N ATOM 257 CA GLN A 383 0.871 1.910 3.903 1.00 0.00 C ATOM 258 C GLN A 383 2.375 1.798 3.670 1.00 0.00 C ATOM 259 O GLN A 383 3.004 0.819 4.071 1.00 0.00 O ATOM 260 CB GLN A 383 0.600 2.414 5.322 1.00 0.00 C ATOM 261 CG GLN A 383 0.580 3.930 5.436 1.00 0.00 C ATOM 262 CD GLN A 383 0.521 4.406 6.873 1.00 0.00 C ATOM 263 OE1 GLN A 383 -0.474 4.988 7.307 1.00 0.00 O ATOM 264 NE2 GLN A 383 1.591 4.162 7.622 1.00 0.00 N ATOM 0 H GLN A 383 0.194 0.020 4.508 1.00 0.00 H new ATOM 0 HA GLN A 383 0.462 2.623 3.187 1.00 0.00 H new ATOM 0 HB2 GLN A 383 -0.358 2.020 5.662 1.00 0.00 H new ATOM 0 HB3 GLN A 383 1.364 2.018 5.991 1.00 0.00 H new ATOM 0 HG2 GLN A 383 1.471 4.338 4.958 1.00 0.00 H new ATOM 0 HG3 GLN A 383 -0.280 4.320 4.892 1.00 0.00 H new ATOM 0 HE21 GLN A 383 2.394 3.677 7.222 1.00 0.00 H new ATOM 0 HE22 GLN A 383 1.610 4.460 8.597 1.00 0.00 H new ATOM 273 N PHE A 384 2.944 2.807 3.019 1.00 0.00 N ATOM 274 CA PHE A 384 4.373 2.822 2.731 1.00 0.00 C ATOM 275 C PHE A 384 4.907 4.251 2.699 1.00 0.00 C ATOM 276 O PHE A 384 4.140 5.210 2.608 1.00 0.00 O ATOM 277 CB PHE A 384 4.653 2.131 1.395 1.00 0.00 C ATOM 278 CG PHE A 384 4.661 0.632 1.485 1.00 0.00 C ATOM 279 CD1 PHE A 384 5.725 -0.034 2.071 1.00 0.00 C ATOM 280 CD2 PHE A 384 3.605 -0.111 0.983 1.00 0.00 C ATOM 281 CE1 PHE A 384 5.736 -1.414 2.156 1.00 0.00 C ATOM 282 CE2 PHE A 384 3.610 -1.491 1.065 1.00 0.00 C ATOM 283 CZ PHE A 384 4.678 -2.143 1.651 1.00 0.00 C ATOM 0 H PHE A 384 2.437 3.625 2.681 1.00 0.00 H new ATOM 0 HA PHE A 384 4.884 2.280 3.527 1.00 0.00 H new ATOM 0 HB2 PHE A 384 3.899 2.439 0.671 1.00 0.00 H new ATOM 0 HB3 PHE A 384 5.617 2.469 1.015 1.00 0.00 H new ATOM 0 HD1 PHE A 384 6.556 0.531 2.466 1.00 0.00 H new ATOM 0 HD2 PHE A 384 2.768 0.394 0.522 1.00 0.00 H new ATOM 0 HE1 PHE A 384 6.571 -1.921 2.617 1.00 0.00 H new ATOM 0 HE2 PHE A 384 2.780 -2.059 0.671 1.00 0.00 H new ATOM 0 HZ PHE A 384 4.685 -3.221 1.714 1.00 0.00 H new ATOM 293 N ARG A 385 6.227 4.385 2.776 1.00 0.00 N ATOM 294 CA ARG A 385 6.864 5.696 2.758 1.00 0.00 C ATOM 295 C ARG A 385 7.665 5.894 1.474 1.00 0.00 C ATOM 296 O ARG A 385 7.565 6.934 0.822 1.00 0.00 O ATOM 297 CB ARG A 385 7.780 5.858 3.972 1.00 0.00 C ATOM 298 CG ARG A 385 8.579 7.151 3.964 1.00 0.00 C ATOM 299 CD ARG A 385 9.408 7.302 5.230 1.00 0.00 C ATOM 300 NE ARG A 385 9.611 8.703 5.588 1.00 0.00 N ATOM 301 CZ ARG A 385 8.703 9.437 6.223 1.00 0.00 C ATOM 302 NH1 ARG A 385 7.538 8.906 6.567 1.00 0.00 N ATOM 303 NH2 ARG A 385 8.961 10.706 6.514 1.00 0.00 N ATOM 0 H ARG A 385 6.876 3.602 2.851 1.00 0.00 H new ATOM 0 HA ARG A 385 6.081 6.453 2.798 1.00 0.00 H new ATOM 0 HB2 ARG A 385 7.177 5.819 4.879 1.00 0.00 H new ATOM 0 HB3 ARG A 385 8.470 5.015 4.011 1.00 0.00 H new ATOM 0 HG2 ARG A 385 9.235 7.169 3.094 1.00 0.00 H new ATOM 0 HG3 ARG A 385 7.900 7.999 3.869 1.00 0.00 H new ATOM 0 HD2 ARG A 385 8.912 6.786 6.052 1.00 0.00 H new ATOM 0 HD3 ARG A 385 10.375 6.820 5.089 1.00 0.00 H new ATOM 0 HE ARG A 385 10.497 9.142 5.337 1.00 0.00 H new ATOM 0 HH11 ARG A 385 7.336 7.931 6.344 1.00 0.00 H new ATOM 0 HH12 ARG A 385 6.843 9.472 7.054 1.00 0.00 H new ATOM 0 HH21 ARG A 385 9.856 11.118 6.250 1.00 0.00 H new ATOM 0 HH22 ARG A 385 8.264 11.269 7.001 1.00 0.00 H new ATOM 317 N VAL A 386 8.459 4.889 1.116 1.00 0.00 N ATOM 318 CA VAL A 386 9.276 4.952 -0.090 1.00 0.00 C ATOM 319 C VAL A 386 8.532 4.374 -1.288 1.00 0.00 C ATOM 320 O VAL A 386 7.421 3.858 -1.155 1.00 0.00 O ATOM 321 CB VAL A 386 10.603 4.193 0.092 1.00 0.00 C ATOM 322 CG1 VAL A 386 11.448 4.845 1.176 1.00 0.00 C ATOM 323 CG2 VAL A 386 10.340 2.731 0.417 1.00 0.00 C ATOM 0 H VAL A 386 8.553 4.022 1.644 1.00 0.00 H new ATOM 0 HA VAL A 386 9.491 6.005 -0.273 1.00 0.00 H new ATOM 0 HB VAL A 386 11.159 4.239 -0.845 1.00 0.00 H new ATOM 0 HG11 VAL A 386 12.382 4.294 1.290 1.00 0.00 H new ATOM 0 HG12 VAL A 386 11.666 5.876 0.896 1.00 0.00 H new ATOM 0 HG13 VAL A 386 10.902 4.833 2.119 1.00 0.00 H new ATOM 0 HG21 VAL A 386 11.289 2.210 0.542 1.00 0.00 H new ATOM 0 HG22 VAL A 386 9.763 2.661 1.339 1.00 0.00 H new ATOM 0 HG23 VAL A 386 9.779 2.272 -0.397 1.00 0.00 H new ATOM 333 N THR A 387 9.151 4.463 -2.461 1.00 0.00 N ATOM 334 CA THR A 387 8.548 3.950 -3.685 1.00 0.00 C ATOM 335 C THR A 387 8.963 2.505 -3.938 1.00 0.00 C ATOM 336 O THR A 387 8.119 1.636 -4.153 1.00 0.00 O ATOM 337 CB THR A 387 8.938 4.805 -4.905 1.00 0.00 C ATOM 338 OG1 THR A 387 8.531 6.163 -4.701 1.00 0.00 O ATOM 339 CG2 THR A 387 8.296 4.263 -6.173 1.00 0.00 C ATOM 0 H THR A 387 10.070 4.886 -2.589 1.00 0.00 H new ATOM 0 HA THR A 387 7.468 3.997 -3.549 1.00 0.00 H new ATOM 0 HB THR A 387 10.021 4.764 -5.019 1.00 0.00 H new ATOM 0 HG1 THR A 387 8.784 6.701 -5.480 1.00 0.00 H new ATOM 0 HG21 THR A 387 8.586 4.883 -7.021 1.00 0.00 H new ATOM 0 HG22 THR A 387 8.630 3.239 -6.341 1.00 0.00 H new ATOM 0 HG23 THR A 387 7.211 4.278 -6.067 1.00 0.00 H new ATOM 347 N GLU A 388 10.269 2.255 -3.910 1.00 0.00 N ATOM 348 CA GLU A 388 10.794 0.914 -4.136 1.00 0.00 C ATOM 349 C GLU A 388 9.937 -0.133 -3.432 1.00 0.00 C ATOM 350 O GLU A 388 9.527 -1.124 -4.035 1.00 0.00 O ATOM 351 CB GLU A 388 12.240 0.819 -3.645 1.00 0.00 C ATOM 352 CG GLU A 388 13.265 1.240 -4.685 1.00 0.00 C ATOM 353 CD GLU A 388 14.679 0.850 -4.302 1.00 0.00 C ATOM 354 OE1 GLU A 388 15.020 0.955 -3.105 1.00 0.00 O ATOM 355 OE2 GLU A 388 15.445 0.439 -5.199 1.00 0.00 O ATOM 0 H GLU A 388 10.982 2.963 -3.733 1.00 0.00 H new ATOM 0 HA GLU A 388 10.768 0.718 -5.208 1.00 0.00 H new ATOM 0 HB2 GLU A 388 12.356 1.444 -2.759 1.00 0.00 H new ATOM 0 HB3 GLU A 388 12.445 -0.207 -3.340 1.00 0.00 H new ATOM 0 HG2 GLU A 388 13.013 0.785 -5.643 1.00 0.00 H new ATOM 0 HG3 GLU A 388 13.215 2.320 -4.823 1.00 0.00 H new ATOM 362 N ALA A 389 9.670 0.095 -2.150 1.00 0.00 N ATOM 363 CA ALA A 389 8.860 -0.827 -1.363 1.00 0.00 C ATOM 364 C ALA A 389 7.566 -1.178 -2.089 1.00 0.00 C ATOM 365 O ALA A 389 7.289 -2.349 -2.353 1.00 0.00 O ATOM 366 CB ALA A 389 8.555 -0.228 0.003 1.00 0.00 C ATOM 0 H ALA A 389 10.003 0.910 -1.635 1.00 0.00 H new ATOM 0 HA ALA A 389 9.430 -1.746 -1.226 1.00 0.00 H new ATOM 0 HB1 ALA A 389 7.950 -0.927 0.580 1.00 0.00 H new ATOM 0 HB2 ALA A 389 9.488 -0.034 0.532 1.00 0.00 H new ATOM 0 HB3 ALA A 389 8.009 0.707 -0.123 1.00 0.00 H new ATOM 372 N LEU A 390 6.777 -0.159 -2.408 1.00 0.00 N ATOM 373 CA LEU A 390 5.510 -0.361 -3.104 1.00 0.00 C ATOM 374 C LEU A 390 5.724 -1.097 -4.422 1.00 0.00 C ATOM 375 O LEU A 390 4.959 -1.996 -4.774 1.00 0.00 O ATOM 376 CB LEU A 390 4.828 0.984 -3.363 1.00 0.00 C ATOM 377 CG LEU A 390 4.078 1.595 -2.179 1.00 0.00 C ATOM 378 CD1 LEU A 390 3.877 3.088 -2.388 1.00 0.00 C ATOM 379 CD2 LEU A 390 2.740 0.898 -1.978 1.00 0.00 C ATOM 0 H LEU A 390 6.991 0.816 -2.196 1.00 0.00 H new ATOM 0 HA LEU A 390 4.868 -0.971 -2.469 1.00 0.00 H new ATOM 0 HB2 LEU A 390 5.585 1.695 -3.694 1.00 0.00 H new ATOM 0 HB3 LEU A 390 4.126 0.860 -4.187 1.00 0.00 H new ATOM 0 HG LEU A 390 4.678 1.452 -1.280 1.00 0.00 H new ATOM 0 HD11 LEU A 390 3.342 3.506 -1.536 1.00 0.00 H new ATOM 0 HD12 LEU A 390 4.847 3.576 -2.482 1.00 0.00 H new ATOM 0 HD13 LEU A 390 3.298 3.254 -3.297 1.00 0.00 H new ATOM 0 HD21 LEU A 390 2.220 1.346 -1.131 1.00 0.00 H new ATOM 0 HD22 LEU A 390 2.133 1.009 -2.877 1.00 0.00 H new ATOM 0 HD23 LEU A 390 2.907 -0.161 -1.782 1.00 0.00 H new ATOM 391 N ARG A 391 6.771 -0.713 -5.146 1.00 0.00 N ATOM 392 CA ARG A 391 7.086 -1.337 -6.425 1.00 0.00 C ATOM 393 C ARG A 391 7.049 -2.859 -6.311 1.00 0.00 C ATOM 394 O ARG A 391 6.295 -3.526 -7.018 1.00 0.00 O ATOM 395 CB ARG A 391 8.464 -0.885 -6.911 1.00 0.00 C ATOM 396 CG ARG A 391 8.744 -1.240 -8.362 1.00 0.00 C ATOM 397 CD ARG A 391 10.133 -0.788 -8.788 1.00 0.00 C ATOM 398 NE ARG A 391 11.179 -1.380 -7.959 1.00 0.00 N ATOM 399 CZ ARG A 391 12.435 -1.536 -8.361 1.00 0.00 C ATOM 400 NH1 ARG A 391 12.799 -1.146 -9.575 1.00 0.00 N ATOM 401 NH2 ARG A 391 13.330 -2.083 -7.549 1.00 0.00 N ATOM 0 H ARG A 391 7.415 0.027 -4.868 1.00 0.00 H new ATOM 0 HA ARG A 391 6.333 -1.025 -7.148 1.00 0.00 H new ATOM 0 HB2 ARG A 391 8.548 0.195 -6.787 1.00 0.00 H new ATOM 0 HB3 ARG A 391 9.229 -1.338 -6.281 1.00 0.00 H new ATOM 0 HG2 ARG A 391 8.653 -2.318 -8.498 1.00 0.00 H new ATOM 0 HG3 ARG A 391 7.996 -0.773 -9.003 1.00 0.00 H new ATOM 0 HD2 ARG A 391 10.299 -1.060 -9.830 1.00 0.00 H new ATOM 0 HD3 ARG A 391 10.195 0.299 -8.729 1.00 0.00 H new ATOM 0 HE ARG A 391 10.931 -1.691 -7.020 1.00 0.00 H new ATOM 0 HH11 ARG A 391 12.114 -0.725 -10.202 1.00 0.00 H new ATOM 0 HH12 ARG A 391 13.764 -1.267 -9.881 1.00 0.00 H new ATOM 0 HH21 ARG A 391 13.054 -2.384 -6.615 1.00 0.00 H new ATOM 0 HH22 ARG A 391 14.294 -2.202 -7.859 1.00 0.00 H new ATOM 415 N GLY A 392 7.868 -3.400 -5.415 1.00 0.00 N ATOM 416 CA GLY A 392 7.914 -4.838 -5.225 1.00 0.00 C ATOM 417 C GLY A 392 6.651 -5.379 -4.585 1.00 0.00 C ATOM 418 O GLY A 392 5.986 -6.250 -5.146 1.00 0.00 O ATOM 0 H GLY A 392 8.501 -2.868 -4.817 1.00 0.00 H new ATOM 0 HA2 GLY A 392 8.066 -5.324 -6.189 1.00 0.00 H new ATOM 0 HA3 GLY A 392 8.771 -5.092 -4.601 1.00 0.00 H new ATOM 422 N HIS A 393 6.318 -4.863 -3.406 1.00 0.00 N ATOM 423 CA HIS A 393 5.126 -5.300 -2.689 1.00 0.00 C ATOM 424 C HIS A 393 3.928 -5.387 -3.628 1.00 0.00 C ATOM 425 O HIS A 393 3.107 -6.298 -3.521 1.00 0.00 O ATOM 426 CB HIS A 393 4.818 -4.342 -1.537 1.00 0.00 C ATOM 427 CG HIS A 393 3.421 -4.468 -1.011 1.00 0.00 C ATOM 428 ND1 HIS A 393 3.106 -5.183 0.125 1.00 0.00 N ATOM 429 CD2 HIS A 393 2.253 -3.963 -1.472 1.00 0.00 C ATOM 430 CE1 HIS A 393 1.805 -5.114 0.339 1.00 0.00 C ATOM 431 NE2 HIS A 393 1.264 -4.378 -0.615 1.00 0.00 N ATOM 0 H HIS A 393 6.857 -4.142 -2.927 1.00 0.00 H new ATOM 0 HA HIS A 393 5.320 -6.293 -2.284 1.00 0.00 H new ATOM 0 HB2 HIS A 393 5.521 -4.525 -0.725 1.00 0.00 H new ATOM 0 HB3 HIS A 393 4.980 -3.318 -1.874 1.00 0.00 H new ATOM 0 HD2 HIS A 393 2.123 -3.348 -2.350 1.00 0.00 H new ATOM 0 HE1 HIS A 393 1.273 -5.580 1.155 1.00 0.00 H new ATOM 0 HE2 HIS A 393 0.273 -4.154 -0.701 1.00 0.00 H new ATOM 439 N MET A 394 3.833 -4.433 -4.549 1.00 0.00 N ATOM 440 CA MET A 394 2.734 -4.403 -5.507 1.00 0.00 C ATOM 441 C MET A 394 2.873 -5.528 -6.528 1.00 0.00 C ATOM 442 O MET A 394 1.904 -6.227 -6.830 1.00 0.00 O ATOM 443 CB MET A 394 2.691 -3.051 -6.224 1.00 0.00 C ATOM 444 CG MET A 394 2.314 -1.893 -5.314 1.00 0.00 C ATOM 445 SD MET A 394 0.534 -1.614 -5.247 1.00 0.00 S ATOM 446 CE MET A 394 0.300 -0.577 -6.689 1.00 0.00 C ATOM 0 H MET A 394 4.503 -3.671 -4.652 1.00 0.00 H new ATOM 0 HA MET A 394 1.803 -4.546 -4.959 1.00 0.00 H new ATOM 0 HB2 MET A 394 3.667 -2.852 -6.666 1.00 0.00 H new ATOM 0 HB3 MET A 394 1.975 -3.106 -7.044 1.00 0.00 H new ATOM 0 HG2 MET A 394 2.685 -2.091 -4.308 1.00 0.00 H new ATOM 0 HG3 MET A 394 2.807 -0.986 -5.663 1.00 0.00 H new ATOM 0 HE1 MET A 394 -0.743 -0.622 -7.004 1.00 0.00 H new ATOM 0 HE2 MET A 394 0.561 0.452 -6.443 1.00 0.00 H new ATOM 0 HE3 MET A 394 0.939 -0.930 -7.498 1.00 0.00 H new ATOM 456 N CYS A 395 4.080 -5.697 -7.056 1.00 0.00 N ATOM 457 CA CYS A 395 4.344 -6.737 -8.044 1.00 0.00 C ATOM 458 C CYS A 395 3.867 -8.097 -7.542 1.00 0.00 C ATOM 459 O CYS A 395 3.210 -8.842 -8.269 1.00 0.00 O ATOM 460 CB CYS A 395 5.837 -6.795 -8.368 1.00 0.00 C ATOM 461 SG CYS A 395 6.349 -5.673 -9.690 1.00 0.00 S ATOM 0 H CYS A 395 4.891 -5.127 -6.817 1.00 0.00 H new ATOM 0 HA CYS A 395 3.792 -6.490 -8.951 1.00 0.00 H new ATOM 0 HB2 CYS A 395 6.403 -6.560 -7.467 1.00 0.00 H new ATOM 0 HB3 CYS A 395 6.097 -7.815 -8.651 1.00 0.00 H new ATOM 0 HG CYS A 395 7.628 -5.793 -9.890 1.00 0.00 H new ATOM 467 N TYR A 396 4.203 -8.413 -6.297 1.00 0.00 N ATOM 468 CA TYR A 396 3.813 -9.685 -5.700 1.00 0.00 C ATOM 469 C TYR A 396 2.359 -9.648 -5.241 1.00 0.00 C ATOM 470 O TYR A 396 1.564 -10.522 -5.588 1.00 0.00 O ATOM 471 CB TYR A 396 4.724 -10.017 -4.517 1.00 0.00 C ATOM 472 CG TYR A 396 6.173 -10.209 -4.904 1.00 0.00 C ATOM 473 CD1 TYR A 396 6.621 -11.420 -5.418 1.00 0.00 C ATOM 474 CD2 TYR A 396 7.095 -9.180 -4.754 1.00 0.00 C ATOM 475 CE1 TYR A 396 7.944 -11.600 -5.772 1.00 0.00 C ATOM 476 CE2 TYR A 396 8.420 -9.351 -5.107 1.00 0.00 C ATOM 477 CZ TYR A 396 8.839 -10.563 -5.615 1.00 0.00 C ATOM 478 OH TYR A 396 10.158 -10.738 -5.966 1.00 0.00 O ATOM 0 H TYR A 396 4.744 -7.806 -5.681 1.00 0.00 H new ATOM 0 HA TYR A 396 3.916 -10.461 -6.459 1.00 0.00 H new ATOM 0 HB2 TYR A 396 4.656 -9.216 -3.781 1.00 0.00 H new ATOM 0 HB3 TYR A 396 4.362 -10.925 -4.034 1.00 0.00 H new ATOM 0 HD1 TYR A 396 5.923 -12.234 -5.543 1.00 0.00 H new ATOM 0 HD2 TYR A 396 6.770 -8.230 -4.355 1.00 0.00 H new ATOM 0 HE1 TYR A 396 8.276 -12.548 -6.170 1.00 0.00 H new ATOM 0 HE2 TYR A 396 9.123 -8.540 -4.986 1.00 0.00 H new ATOM 0 HH TYR A 396 10.655 -9.911 -5.794 1.00 0.00 H new ATOM 488 N CYS A 397 2.017 -8.629 -4.460 1.00 0.00 N ATOM 489 CA CYS A 397 0.659 -8.475 -3.953 1.00 0.00 C ATOM 490 C CYS A 397 -0.354 -8.502 -5.094 1.00 0.00 C ATOM 491 O CYS A 397 -1.167 -9.421 -5.194 1.00 0.00 O ATOM 492 CB CYS A 397 0.529 -7.167 -3.171 1.00 0.00 C ATOM 493 SG CYS A 397 -1.088 -6.940 -2.363 1.00 0.00 S ATOM 0 H CYS A 397 2.663 -7.897 -4.164 1.00 0.00 H new ATOM 0 HA CYS A 397 0.450 -9.311 -3.286 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.310 -7.131 -2.412 1.00 0.00 H new ATOM 0 HB3 CYS A 397 0.705 -6.332 -3.849 1.00 0.00 H new ATOM 0 HG CYS A 397 -1.409 -5.680 -2.381 1.00 0.00 H new ATOM 498 N CYS A 398 -0.298 -7.488 -5.950 1.00 0.00 N ATOM 499 CA CYS A 398 -1.210 -7.394 -7.084 1.00 0.00 C ATOM 500 C CYS A 398 -0.440 -7.230 -8.390 1.00 0.00 C ATOM 501 O CYS A 398 -0.241 -6.121 -8.887 1.00 0.00 O ATOM 502 CB CYS A 398 -2.173 -6.221 -6.895 1.00 0.00 C ATOM 503 SG CYS A 398 -3.286 -5.947 -8.293 1.00 0.00 S ATOM 0 H CYS A 398 0.369 -6.720 -5.880 1.00 0.00 H new ATOM 0 HA CYS A 398 -1.782 -8.320 -7.135 1.00 0.00 H new ATOM 0 HB2 CYS A 398 -2.769 -6.395 -5.999 1.00 0.00 H new ATOM 0 HB3 CYS A 398 -1.594 -5.314 -6.722 1.00 0.00 H new ATOM 0 HG CYS A 398 -4.062 -4.936 -8.038 1.00 0.00 H new ATOM 509 N PRO A 399 0.007 -8.359 -8.960 1.00 0.00 N ATOM 510 CA PRO A 399 0.764 -8.367 -10.215 1.00 0.00 C ATOM 511 C PRO A 399 -0.098 -7.986 -11.414 1.00 0.00 C ATOM 512 O PRO A 399 0.404 -7.464 -12.409 1.00 0.00 O ATOM 513 CB PRO A 399 1.237 -9.817 -10.336 1.00 0.00 C ATOM 514 CG PRO A 399 0.244 -10.606 -9.553 1.00 0.00 C ATOM 515 CD PRO A 399 -0.194 -9.716 -8.423 1.00 0.00 C ATOM 0 HA PRO A 399 1.576 -7.640 -10.206 1.00 0.00 H new ATOM 0 HB2 PRO A 399 1.266 -10.138 -11.377 1.00 0.00 H new ATOM 0 HB3 PRO A 399 2.244 -9.940 -9.937 1.00 0.00 H new ATOM 0 HG2 PRO A 399 -0.604 -10.893 -10.175 1.00 0.00 H new ATOM 0 HG3 PRO A 399 0.688 -11.527 -9.175 1.00 0.00 H new ATOM 0 HD2 PRO A 399 -1.236 -9.891 -8.154 1.00 0.00 H new ATOM 0 HD3 PRO A 399 0.400 -9.885 -7.525 1.00 0.00 H new