USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 208 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 280 MET CE :methyl -154:sc= -1.01 (180deg=-0.663) USER MOD Set 1.2: A 292 TYR OH : rot 180:sc=-0.00605 USER MOD Set 1.3: A 296 LYS NZ :NH3+ -152:sc= -0.466 (180deg=-0.21) USER MOD Single : A 278 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 279 GLN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 285 SER OG : rot 180:sc= 0 USER MOD Single : A 286 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 291 THR OG1 : rot 180:sc= 0 USER MOD Single : A 294 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 298 LYS NZ :NH3+ -139:sc= -0.399 (180deg=-0.98) USER MOD ----------------------------------------------------------------- ATOM 160 N ILE A 276 -2.456 2.046 3.989 1.00 0.00 N ATOM 161 CA ILE A 276 -1.057 1.559 3.855 1.00 0.00 C ATOM 162 C ILE A 276 -0.357 2.275 2.696 1.00 0.00 C ATOM 163 O ILE A 276 0.764 2.726 2.819 1.00 0.00 O ATOM 164 CB ILE A 276 -1.191 0.064 3.565 1.00 0.00 C ATOM 165 CG1 ILE A 276 -1.889 -0.621 4.743 1.00 0.00 C ATOM 166 CG2 ILE A 276 0.197 -0.549 3.372 1.00 0.00 C ATOM 167 CD1 ILE A 276 -2.978 -1.556 4.217 1.00 0.00 C ATOM 0 HA ILE A 276 -0.461 1.750 4.748 1.00 0.00 H new ATOM 0 HB ILE A 276 -1.778 -0.077 2.658 1.00 0.00 H new ATOM 0 HG12 ILE A 276 -1.164 -1.184 5.331 1.00 0.00 H new ATOM 0 HG13 ILE A 276 -2.325 0.127 5.405 1.00 0.00 H new ATOM 0 HG21 ILE A 276 0.099 -1.615 3.165 1.00 0.00 H new ATOM 0 HG22 ILE A 276 0.697 -0.062 2.535 1.00 0.00 H new ATOM 0 HG23 ILE A 276 0.786 -0.408 4.278 1.00 0.00 H new ATOM 0 HD11 ILE A 276 -3.475 -2.044 5.056 1.00 0.00 H new ATOM 0 HD12 ILE A 276 -3.708 -0.980 3.648 1.00 0.00 H new ATOM 0 HD13 ILE A 276 -2.529 -2.311 3.572 1.00 0.00 H new ATOM 179 N ARG A 277 -1.014 2.377 1.571 1.00 0.00 N ATOM 180 CA ARG A 277 -0.401 3.061 0.393 1.00 0.00 C ATOM 181 C ARG A 277 0.388 4.295 0.837 1.00 0.00 C ATOM 182 O ARG A 277 1.576 4.393 0.612 1.00 0.00 O ATOM 183 CB ARG A 277 -1.584 3.470 -0.485 1.00 0.00 C ATOM 184 CG ARG A 277 -1.741 2.468 -1.631 1.00 0.00 C ATOM 185 CD ARG A 277 -1.666 3.205 -2.970 1.00 0.00 C ATOM 186 NE ARG A 277 -2.719 2.575 -3.815 1.00 0.00 N ATOM 187 CZ ARG A 277 -3.158 3.187 -4.882 1.00 0.00 C ATOM 188 NH1 ARG A 277 -2.677 4.355 -5.215 1.00 0.00 N ATOM 189 NH2 ARG A 277 -4.079 2.629 -5.620 1.00 0.00 N ATOM 0 H ARG A 277 -1.955 2.014 1.416 1.00 0.00 H new ATOM 0 HA ARG A 277 0.300 2.415 -0.136 1.00 0.00 H new ATOM 0 HB2 ARG A 277 -2.497 3.504 0.110 1.00 0.00 H new ATOM 0 HB3 ARG A 277 -1.425 4.472 -0.883 1.00 0.00 H new ATOM 0 HG2 ARG A 277 -0.958 1.712 -1.576 1.00 0.00 H new ATOM 0 HG3 ARG A 277 -2.694 1.947 -1.544 1.00 0.00 H new ATOM 0 HD2 ARG A 277 -1.847 4.272 -2.844 1.00 0.00 H new ATOM 0 HD3 ARG A 277 -0.680 3.100 -3.424 1.00 0.00 H new ATOM 0 HE ARG A 277 -3.098 1.663 -3.559 1.00 0.00 H new ATOM 0 HH11 ARG A 277 -1.956 4.792 -4.641 1.00 0.00 H new ATOM 0 HH12 ARG A 277 -3.022 4.830 -6.049 1.00 0.00 H new ATOM 0 HH21 ARG A 277 -4.455 1.716 -5.363 1.00 0.00 H new ATOM 0 HH22 ARG A 277 -4.423 3.106 -6.454 1.00 0.00 H new ATOM 203 N LYS A 278 -0.265 5.239 1.459 1.00 0.00 N ATOM 204 CA LYS A 278 0.445 6.469 1.912 1.00 0.00 C ATOM 205 C LYS A 278 1.825 6.115 2.477 1.00 0.00 C ATOM 206 O LYS A 278 2.838 6.613 2.025 1.00 0.00 O ATOM 207 CB LYS A 278 -0.446 7.059 3.006 1.00 0.00 C ATOM 208 CG LYS A 278 -0.484 8.582 2.868 1.00 0.00 C ATOM 209 CD LYS A 278 -1.718 9.129 3.589 1.00 0.00 C ATOM 210 CE LYS A 278 -2.745 9.603 2.558 1.00 0.00 C ATOM 211 NZ LYS A 278 -3.297 10.867 3.119 1.00 0.00 N ATOM 0 H LYS A 278 -1.262 5.211 1.673 1.00 0.00 H new ATOM 0 HA LYS A 278 0.611 7.171 1.095 1.00 0.00 H new ATOM 0 HB2 LYS A 278 -1.454 6.651 2.928 1.00 0.00 H new ATOM 0 HB3 LYS A 278 -0.065 6.782 3.989 1.00 0.00 H new ATOM 0 HG2 LYS A 278 0.421 9.019 3.291 1.00 0.00 H new ATOM 0 HG3 LYS A 278 -0.511 8.862 1.815 1.00 0.00 H new ATOM 0 HD2 LYS A 278 -2.154 8.357 4.223 1.00 0.00 H new ATOM 0 HD3 LYS A 278 -1.435 9.955 4.242 1.00 0.00 H new ATOM 0 HE2 LYS A 278 -2.280 9.772 1.587 1.00 0.00 H new ATOM 0 HE3 LYS A 278 -3.529 8.860 2.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 278 -4.010 11.254 2.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 278 -3.739 10.674 4.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 278 -2.529 11.557 3.241 1.00 0.00 H new ATOM 225 N GLN A 279 1.872 5.263 3.464 1.00 0.00 N ATOM 226 CA GLN A 279 3.180 4.881 4.060 1.00 0.00 C ATOM 227 C GLN A 279 4.103 4.271 3.001 1.00 0.00 C ATOM 228 O GLN A 279 5.165 4.787 2.717 1.00 0.00 O ATOM 229 CB GLN A 279 2.838 3.843 5.129 1.00 0.00 C ATOM 230 CG GLN A 279 2.590 4.545 6.464 1.00 0.00 C ATOM 231 CD GLN A 279 1.084 4.669 6.702 1.00 0.00 C ATOM 232 OE1 GLN A 279 0.484 5.671 6.368 1.00 0.00 O ATOM 233 NE2 GLN A 279 0.444 3.683 7.270 1.00 0.00 N ATOM 0 H GLN A 279 1.058 4.815 3.883 1.00 0.00 H new ATOM 0 HA GLN A 279 3.705 5.742 4.473 1.00 0.00 H new ATOM 0 HB2 GLN A 279 1.953 3.279 4.833 1.00 0.00 H new ATOM 0 HB3 GLN A 279 3.654 3.127 5.229 1.00 0.00 H new ATOM 0 HG2 GLN A 279 3.052 3.982 7.275 1.00 0.00 H new ATOM 0 HG3 GLN A 279 3.051 5.533 6.459 1.00 0.00 H new ATOM 0 HE21 GLN A 279 0.948 2.842 7.550 1.00 0.00 H new ATOM 0 HE22 GLN A 279 -0.560 3.754 7.433 1.00 0.00 H new ATOM 242 N MET A 280 3.710 3.168 2.423 1.00 0.00 N ATOM 243 CA MET A 280 4.570 2.516 1.392 1.00 0.00 C ATOM 244 C MET A 280 4.831 3.467 0.221 1.00 0.00 C ATOM 245 O MET A 280 5.941 3.578 -0.259 1.00 0.00 O ATOM 246 CB MET A 280 3.780 1.287 0.933 1.00 0.00 C ATOM 247 CG MET A 280 2.476 1.722 0.265 1.00 0.00 C ATOM 248 SD MET A 280 1.537 0.253 -0.220 1.00 0.00 S ATOM 249 CE MET A 280 1.731 0.442 -2.009 1.00 0.00 C ATOM 0 H MET A 280 2.831 2.690 2.620 1.00 0.00 H new ATOM 0 HA MET A 280 5.548 2.245 1.789 1.00 0.00 H new ATOM 0 HB2 MET A 280 4.377 0.701 0.235 1.00 0.00 H new ATOM 0 HB3 MET A 280 3.564 0.644 1.786 1.00 0.00 H new ATOM 0 HG2 MET A 280 1.889 2.334 0.950 1.00 0.00 H new ATOM 0 HG3 MET A 280 2.689 2.337 -0.609 1.00 0.00 H new ATOM 0 HE1 MET A 280 0.898 -0.042 -2.518 1.00 0.00 H new ATOM 0 HE2 MET A 280 1.746 1.502 -2.263 1.00 0.00 H new ATOM 0 HE3 MET A 280 2.666 -0.020 -2.324 1.00 0.00 H new ATOM 259 N ASP A 281 3.826 4.157 -0.243 1.00 0.00 N ATOM 260 CA ASP A 281 4.040 5.097 -1.379 1.00 0.00 C ATOM 261 C ASP A 281 5.254 5.984 -1.094 1.00 0.00 C ATOM 262 O ASP A 281 6.278 5.878 -1.739 1.00 0.00 O ATOM 263 CB ASP A 281 2.765 5.939 -1.453 1.00 0.00 C ATOM 264 CG ASP A 281 2.625 6.530 -2.857 1.00 0.00 C ATOM 265 OD1 ASP A 281 2.051 5.865 -3.704 1.00 0.00 O ATOM 266 OD2 ASP A 281 3.094 7.637 -3.062 1.00 0.00 O ATOM 0 H ASP A 281 2.871 4.111 0.113 1.00 0.00 H new ATOM 0 HA ASP A 281 4.232 4.577 -2.317 1.00 0.00 H new ATOM 0 HB2 ASP A 281 1.896 5.324 -1.217 1.00 0.00 H new ATOM 0 HB3 ASP A 281 2.801 6.738 -0.712 1.00 0.00 H new ATOM 271 N ALA A 282 5.148 6.855 -0.130 1.00 0.00 N ATOM 272 CA ALA A 282 6.296 7.743 0.197 1.00 0.00 C ATOM 273 C ALA A 282 7.590 6.926 0.264 1.00 0.00 C ATOM 274 O ALA A 282 8.477 7.083 -0.550 1.00 0.00 O ATOM 275 CB ALA A 282 5.963 8.336 1.567 1.00 0.00 C ATOM 0 H ALA A 282 4.316 6.990 0.445 1.00 0.00 H new ATOM 0 HA ALA A 282 6.447 8.518 -0.554 1.00 0.00 H new ATOM 0 HB1 ALA A 282 6.765 9.005 1.879 1.00 0.00 H new ATOM 0 HB2 ALA A 282 5.029 8.894 1.505 1.00 0.00 H new ATOM 0 HB3 ALA A 282 5.857 7.532 2.295 1.00 0.00 H new ATOM 281 N ALA A 283 7.702 6.052 1.228 1.00 0.00 N ATOM 282 CA ALA A 283 8.938 5.224 1.347 1.00 0.00 C ATOM 283 C ALA A 283 9.298 4.606 -0.008 1.00 0.00 C ATOM 284 O ALA A 283 10.436 4.268 -0.263 1.00 0.00 O ATOM 285 CB ALA A 283 8.586 4.133 2.359 1.00 0.00 C ATOM 0 H ALA A 283 6.992 5.875 1.938 1.00 0.00 H new ATOM 0 HA ALA A 283 9.800 5.812 1.663 1.00 0.00 H new ATOM 0 HB1 ALA A 283 9.446 3.479 2.503 1.00 0.00 H new ATOM 0 HB2 ALA A 283 8.316 4.592 3.310 1.00 0.00 H new ATOM 0 HB3 ALA A 283 7.745 3.549 1.986 1.00 0.00 H new ATOM 291 N ALA A 284 8.334 4.452 -0.875 1.00 0.00 N ATOM 292 CA ALA A 284 8.620 3.849 -2.209 1.00 0.00 C ATOM 293 C ALA A 284 9.178 4.903 -3.174 1.00 0.00 C ATOM 294 O ALA A 284 10.334 4.869 -3.545 1.00 0.00 O ATOM 295 CB ALA A 284 7.270 3.334 -2.707 1.00 0.00 C ATOM 0 H ALA A 284 7.362 4.717 -0.718 1.00 0.00 H new ATOM 0 HA ALA A 284 9.367 3.057 -2.145 1.00 0.00 H new ATOM 0 HB1 ALA A 284 7.395 2.874 -3.687 1.00 0.00 H new ATOM 0 HB2 ALA A 284 6.882 2.595 -2.006 1.00 0.00 H new ATOM 0 HB3 ALA A 284 6.569 4.165 -2.783 1.00 0.00 H new ATOM 301 N SER A 285 8.359 5.830 -3.591 1.00 0.00 N ATOM 302 CA SER A 285 8.830 6.877 -4.542 1.00 0.00 C ATOM 303 C SER A 285 9.487 8.037 -3.788 1.00 0.00 C ATOM 304 O SER A 285 9.218 9.192 -4.052 1.00 0.00 O ATOM 305 CB SER A 285 7.568 7.353 -5.258 1.00 0.00 C ATOM 306 OG SER A 285 7.400 6.609 -6.458 1.00 0.00 O ATOM 0 H SER A 285 7.381 5.907 -3.313 1.00 0.00 H new ATOM 0 HA SER A 285 9.578 6.492 -5.235 1.00 0.00 H new ATOM 0 HB2 SER A 285 6.699 7.225 -4.612 1.00 0.00 H new ATOM 0 HB3 SER A 285 7.643 8.417 -5.483 1.00 0.00 H new ATOM 0 HG SER A 285 6.590 6.911 -6.919 1.00 0.00 H new ATOM 312 N LYS A 286 10.347 7.741 -2.855 1.00 0.00 N ATOM 313 CA LYS A 286 11.018 8.831 -2.093 1.00 0.00 C ATOM 314 C LYS A 286 12.510 8.533 -1.926 1.00 0.00 C ATOM 315 O LYS A 286 13.332 9.427 -1.898 1.00 0.00 O ATOM 316 CB LYS A 286 10.319 8.857 -0.734 1.00 0.00 C ATOM 317 CG LYS A 286 10.891 9.994 0.115 1.00 0.00 C ATOM 318 CD LYS A 286 9.963 11.208 0.036 1.00 0.00 C ATOM 319 CE LYS A 286 8.571 10.821 0.542 1.00 0.00 C ATOM 320 NZ LYS A 286 7.647 11.175 -0.570 1.00 0.00 N ATOM 0 H LYS A 286 10.614 6.794 -2.587 1.00 0.00 H new ATOM 0 HA LYS A 286 10.947 9.790 -2.606 1.00 0.00 H new ATOM 0 HB2 LYS A 286 9.246 8.994 -0.868 1.00 0.00 H new ATOM 0 HB3 LYS A 286 10.457 7.904 -0.224 1.00 0.00 H new ATOM 0 HG2 LYS A 286 10.997 9.671 1.151 1.00 0.00 H new ATOM 0 HG3 LYS A 286 11.887 10.261 -0.239 1.00 0.00 H new ATOM 0 HD2 LYS A 286 10.365 12.026 0.635 1.00 0.00 H new ATOM 0 HD3 LYS A 286 9.901 11.566 -0.992 1.00 0.00 H new ATOM 0 HE2 LYS A 286 8.517 9.758 0.777 1.00 0.00 H new ATOM 0 HE3 LYS A 286 8.318 11.362 1.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 286 6.671 10.939 -0.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 286 7.715 12.194 -0.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 286 7.909 10.640 -1.422 1.00 0.00 H new ATOM 334 N GLY A 287 12.865 7.285 -1.812 1.00 0.00 N ATOM 335 CA GLY A 287 14.301 6.930 -1.642 1.00 0.00 C ATOM 336 C GLY A 287 14.398 5.634 -0.843 1.00 0.00 C ATOM 337 O GLY A 287 15.259 4.808 -1.077 1.00 0.00 O ATOM 0 H GLY A 287 12.222 6.494 -1.829 1.00 0.00 H new ATOM 0 HA2 GLY A 287 14.777 6.810 -2.615 1.00 0.00 H new ATOM 0 HA3 GLY A 287 14.829 7.732 -1.126 1.00 0.00 H new ATOM 341 N ASP A 288 13.513 5.446 0.096 1.00 0.00 N ATOM 342 CA ASP A 288 13.542 4.201 0.908 1.00 0.00 C ATOM 343 C ASP A 288 12.802 3.088 0.168 1.00 0.00 C ATOM 344 O ASP A 288 11.933 2.435 0.710 1.00 0.00 O ATOM 345 CB ASP A 288 12.823 4.555 2.210 1.00 0.00 C ATOM 346 CG ASP A 288 13.480 3.814 3.376 1.00 0.00 C ATOM 347 OD1 ASP A 288 13.579 2.601 3.300 1.00 0.00 O ATOM 348 OD2 ASP A 288 13.872 4.474 4.324 1.00 0.00 O ATOM 0 H ASP A 288 12.770 6.103 0.335 1.00 0.00 H new ATOM 0 HA ASP A 288 14.556 3.847 1.094 1.00 0.00 H new ATOM 0 HB2 ASP A 288 12.865 5.631 2.380 1.00 0.00 H new ATOM 0 HB3 ASP A 288 11.769 4.284 2.141 1.00 0.00 H new ATOM 353 N VAL A 289 13.141 2.874 -1.072 1.00 0.00 N ATOM 354 CA VAL A 289 12.460 1.809 -1.860 1.00 0.00 C ATOM 355 C VAL A 289 12.637 0.453 -1.173 1.00 0.00 C ATOM 356 O VAL A 289 11.866 -0.463 -1.378 1.00 0.00 O ATOM 357 CB VAL A 289 13.152 1.825 -3.222 1.00 0.00 C ATOM 358 CG1 VAL A 289 12.355 0.970 -4.208 1.00 0.00 C ATOM 359 CG2 VAL A 289 13.221 3.265 -3.738 1.00 0.00 C ATOM 0 H VAL A 289 13.862 3.392 -1.575 1.00 0.00 H new ATOM 0 HA VAL A 289 11.387 1.977 -1.950 1.00 0.00 H new ATOM 0 HB VAL A 289 14.160 1.423 -3.124 1.00 0.00 H new ATOM 0 HG11 VAL A 289 12.848 0.981 -5.180 1.00 0.00 H new ATOM 0 HG12 VAL A 289 12.301 -0.055 -3.840 1.00 0.00 H new ATOM 0 HG13 VAL A 289 11.347 1.374 -4.308 1.00 0.00 H new ATOM 0 HG21 VAL A 289 13.714 3.280 -4.710 1.00 0.00 H new ATOM 0 HG22 VAL A 289 12.212 3.665 -3.837 1.00 0.00 H new ATOM 0 HG23 VAL A 289 13.786 3.877 -3.035 1.00 0.00 H new ATOM 369 N GLU A 290 13.643 0.319 -0.354 1.00 0.00 N ATOM 370 CA GLU A 290 13.862 -0.969 0.349 1.00 0.00 C ATOM 371 C GLU A 290 12.584 -1.386 1.079 1.00 0.00 C ATOM 372 O GLU A 290 11.980 -2.392 0.772 1.00 0.00 O ATOM 373 CB GLU A 290 14.981 -0.678 1.347 1.00 0.00 C ATOM 374 CG GLU A 290 15.658 -1.988 1.757 1.00 0.00 C ATOM 375 CD GLU A 290 16.459 -1.768 3.042 1.00 0.00 C ATOM 376 OE1 GLU A 290 16.785 -0.627 3.325 1.00 0.00 O ATOM 377 OE2 GLU A 290 16.732 -2.744 3.721 1.00 0.00 O ATOM 0 H GLU A 290 14.323 1.050 -0.143 1.00 0.00 H new ATOM 0 HA GLU A 290 14.121 -1.782 -0.330 1.00 0.00 H new ATOM 0 HB2 GLU A 290 15.712 -0.003 0.902 1.00 0.00 H new ATOM 0 HB3 GLU A 290 14.577 -0.176 2.226 1.00 0.00 H new ATOM 0 HG2 GLU A 290 14.909 -2.764 1.911 1.00 0.00 H new ATOM 0 HG3 GLU A 290 16.316 -2.334 0.960 1.00 0.00 H new ATOM 384 N THR A 291 12.171 -0.616 2.045 1.00 0.00 N ATOM 385 CA THR A 291 10.936 -0.957 2.800 1.00 0.00 C ATOM 386 C THR A 291 9.740 -1.071 1.849 1.00 0.00 C ATOM 387 O THR A 291 8.809 -1.815 2.092 1.00 0.00 O ATOM 388 CB THR A 291 10.732 0.206 3.772 1.00 0.00 C ATOM 389 OG1 THR A 291 11.769 0.197 4.744 1.00 0.00 O ATOM 390 CG2 THR A 291 9.377 0.063 4.466 1.00 0.00 C ATOM 0 H THR A 291 12.639 0.239 2.345 1.00 0.00 H new ATOM 0 HA THR A 291 11.023 -1.914 3.315 1.00 0.00 H new ATOM 0 HB THR A 291 10.757 1.147 3.223 1.00 0.00 H new ATOM 0 HG1 THR A 291 11.640 0.943 5.366 1.00 0.00 H new ATOM 0 HG21 THR A 291 9.233 0.893 5.158 1.00 0.00 H new ATOM 0 HG22 THR A 291 8.583 0.072 3.719 1.00 0.00 H new ATOM 0 HG23 THR A 291 9.347 -0.878 5.016 1.00 0.00 H new ATOM 398 N TYR A 292 9.753 -0.332 0.774 1.00 0.00 N ATOM 399 CA TYR A 292 8.613 -0.388 -0.187 1.00 0.00 C ATOM 400 C TYR A 292 8.440 -1.805 -0.741 1.00 0.00 C ATOM 401 O TYR A 292 7.425 -2.440 -0.532 1.00 0.00 O ATOM 402 CB TYR A 292 8.988 0.580 -1.308 1.00 0.00 C ATOM 403 CG TYR A 292 7.938 0.522 -2.391 1.00 0.00 C ATOM 404 CD1 TYR A 292 6.588 0.371 -2.050 1.00 0.00 C ATOM 405 CD2 TYR A 292 8.313 0.619 -3.736 1.00 0.00 C ATOM 406 CE1 TYR A 292 5.614 0.316 -3.054 1.00 0.00 C ATOM 407 CE2 TYR A 292 7.339 0.564 -4.740 1.00 0.00 C ATOM 408 CZ TYR A 292 5.989 0.413 -4.399 1.00 0.00 C ATOM 409 OH TYR A 292 5.030 0.358 -5.390 1.00 0.00 O ATOM 0 H TYR A 292 10.504 0.309 0.518 1.00 0.00 H new ATOM 0 HA TYR A 292 7.669 -0.120 0.288 1.00 0.00 H new ATOM 0 HB2 TYR A 292 9.067 1.594 -0.917 1.00 0.00 H new ATOM 0 HB3 TYR A 292 9.964 0.319 -1.718 1.00 0.00 H new ATOM 0 HD1 TYR A 292 6.298 0.297 -1.012 1.00 0.00 H new ATOM 0 HD2 TYR A 292 9.354 0.736 -3.999 1.00 0.00 H new ATOM 0 HE1 TYR A 292 4.573 0.199 -2.791 1.00 0.00 H new ATOM 0 HE2 TYR A 292 7.629 0.638 -5.778 1.00 0.00 H new ATOM 0 HH TYR A 292 5.460 0.441 -6.267 1.00 0.00 H new ATOM 419 N ARG A 293 9.416 -2.303 -1.453 1.00 0.00 N ATOM 420 CA ARG A 293 9.293 -3.674 -2.024 1.00 0.00 C ATOM 421 C ARG A 293 8.682 -4.625 -0.987 1.00 0.00 C ATOM 422 O ARG A 293 7.817 -5.421 -1.294 1.00 0.00 O ATOM 423 CB ARG A 293 10.726 -4.086 -2.394 1.00 0.00 C ATOM 424 CG ARG A 293 11.420 -4.750 -1.199 1.00 0.00 C ATOM 425 CD ARG A 293 12.830 -5.186 -1.604 1.00 0.00 C ATOM 426 NE ARG A 293 12.639 -6.467 -2.338 1.00 0.00 N ATOM 427 CZ ARG A 293 13.656 -7.256 -2.559 1.00 0.00 C ATOM 428 NH1 ARG A 293 14.848 -6.924 -2.140 1.00 0.00 N ATOM 429 NH2 ARG A 293 13.482 -8.378 -3.201 1.00 0.00 N ATOM 0 H ARG A 293 10.290 -1.821 -1.663 1.00 0.00 H new ATOM 0 HA ARG A 293 8.637 -3.708 -2.894 1.00 0.00 H new ATOM 0 HB2 ARG A 293 10.706 -4.774 -3.239 1.00 0.00 H new ATOM 0 HB3 ARG A 293 11.292 -3.210 -2.710 1.00 0.00 H new ATOM 0 HG2 ARG A 293 11.470 -4.054 -0.361 1.00 0.00 H new ATOM 0 HG3 ARG A 293 10.844 -5.612 -0.863 1.00 0.00 H new ATOM 0 HD2 ARG A 293 13.309 -4.437 -2.235 1.00 0.00 H new ATOM 0 HD3 ARG A 293 13.468 -5.322 -0.730 1.00 0.00 H new ATOM 0 HE ARG A 293 11.711 -6.729 -2.669 1.00 0.00 H new ATOM 0 HH11 ARG A 293 14.986 -6.047 -1.639 1.00 0.00 H new ATOM 0 HH12 ARG A 293 15.640 -7.542 -2.314 1.00 0.00 H new ATOM 0 HH21 ARG A 293 12.552 -8.638 -3.530 1.00 0.00 H new ATOM 0 HH22 ARG A 293 14.276 -8.995 -3.374 1.00 0.00 H new ATOM 443 N LYS A 294 9.127 -4.545 0.238 1.00 0.00 N ATOM 444 CA LYS A 294 8.575 -5.438 1.290 1.00 0.00 C ATOM 445 C LYS A 294 7.052 -5.297 1.353 1.00 0.00 C ATOM 446 O LYS A 294 6.320 -6.201 1.002 1.00 0.00 O ATOM 447 CB LYS A 294 9.214 -4.956 2.593 1.00 0.00 C ATOM 448 CG LYS A 294 10.704 -5.300 2.587 1.00 0.00 C ATOM 449 CD LYS A 294 11.023 -6.214 3.772 1.00 0.00 C ATOM 450 CE LYS A 294 12.451 -6.749 3.634 1.00 0.00 C ATOM 451 NZ LYS A 294 13.005 -6.722 5.016 1.00 0.00 N ATOM 0 H LYS A 294 9.850 -3.898 0.553 1.00 0.00 H new ATOM 0 HA LYS A 294 8.789 -6.489 1.097 1.00 0.00 H new ATOM 0 HB2 LYS A 294 9.079 -3.880 2.701 1.00 0.00 H new ATOM 0 HB3 LYS A 294 8.725 -5.426 3.446 1.00 0.00 H new ATOM 0 HG2 LYS A 294 10.970 -5.793 1.652 1.00 0.00 H new ATOM 0 HG3 LYS A 294 11.299 -4.388 2.647 1.00 0.00 H new ATOM 0 HD2 LYS A 294 10.918 -5.664 4.707 1.00 0.00 H new ATOM 0 HD3 LYS A 294 10.315 -7.042 3.807 1.00 0.00 H new ATOM 0 HE2 LYS A 294 12.457 -7.760 3.226 1.00 0.00 H new ATOM 0 HE3 LYS A 294 13.042 -6.129 2.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 294 13.983 -7.075 5.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 294 12.993 -5.746 5.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 294 12.426 -7.326 5.634 1.00 0.00 H new ATOM 465 N LEU A 295 6.570 -4.168 1.798 1.00 0.00 N ATOM 466 CA LEU A 295 5.097 -3.967 1.884 1.00 0.00 C ATOM 467 C LEU A 295 4.419 -4.483 0.612 1.00 0.00 C ATOM 468 O LEU A 295 3.591 -5.369 0.659 1.00 0.00 O ATOM 469 CB LEU A 295 4.909 -2.455 2.016 1.00 0.00 C ATOM 470 CG LEU A 295 4.539 -2.107 3.459 1.00 0.00 C ATOM 471 CD1 LEU A 295 5.490 -2.823 4.420 1.00 0.00 C ATOM 472 CD2 LEU A 295 4.655 -0.594 3.663 1.00 0.00 C ATOM 0 H LEU A 295 7.134 -3.376 2.106 1.00 0.00 H new ATOM 0 HA LEU A 295 4.655 -4.506 2.722 1.00 0.00 H new ATOM 0 HB2 LEU A 295 5.825 -1.938 1.730 1.00 0.00 H new ATOM 0 HB3 LEU A 295 4.127 -2.115 1.337 1.00 0.00 H new ATOM 0 HG LEU A 295 3.516 -2.426 3.657 1.00 0.00 H new ATOM 0 HD11 LEU A 295 5.225 -2.574 5.447 1.00 0.00 H new ATOM 0 HD12 LEU A 295 5.410 -3.900 4.276 1.00 0.00 H new ATOM 0 HD13 LEU A 295 6.514 -2.506 4.222 1.00 0.00 H new ATOM 0 HD21 LEU A 295 4.392 -0.344 4.691 1.00 0.00 H new ATOM 0 HD22 LEU A 295 5.679 -0.277 3.464 1.00 0.00 H new ATOM 0 HD23 LEU A 295 3.977 -0.082 2.980 1.00 0.00 H new ATOM 484 N LYS A 296 4.762 -3.937 -0.524 1.00 0.00 N ATOM 485 CA LYS A 296 4.135 -4.405 -1.792 1.00 0.00 C ATOM 486 C LYS A 296 4.044 -5.932 -1.789 1.00 0.00 C ATOM 487 O LYS A 296 3.014 -6.504 -2.087 1.00 0.00 O ATOM 488 CB LYS A 296 5.070 -3.925 -2.902 1.00 0.00 C ATOM 489 CG LYS A 296 4.455 -2.709 -3.598 1.00 0.00 C ATOM 490 CD LYS A 296 3.279 -3.157 -4.469 1.00 0.00 C ATOM 491 CE LYS A 296 2.959 -2.067 -5.495 1.00 0.00 C ATOM 492 NZ LYS A 296 2.368 -0.954 -4.702 1.00 0.00 N ATOM 0 H LYS A 296 5.448 -3.189 -0.628 1.00 0.00 H new ATOM 0 HA LYS A 296 3.124 -4.020 -1.924 1.00 0.00 H new ATOM 0 HB2 LYS A 296 6.043 -3.665 -2.485 1.00 0.00 H new ATOM 0 HB3 LYS A 296 5.236 -4.725 -3.624 1.00 0.00 H new ATOM 0 HG2 LYS A 296 4.117 -1.985 -2.856 1.00 0.00 H new ATOM 0 HG3 LYS A 296 5.205 -2.210 -4.211 1.00 0.00 H new ATOM 0 HD2 LYS A 296 3.524 -4.089 -4.978 1.00 0.00 H new ATOM 0 HD3 LYS A 296 2.406 -3.353 -3.847 1.00 0.00 H new ATOM 0 HE2 LYS A 296 3.857 -1.744 -6.021 1.00 0.00 H new ATOM 0 HE3 LYS A 296 2.261 -2.428 -6.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 296 1.715 -0.409 -5.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 296 1.849 -1.344 -3.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 296 3.127 -0.330 -4.360 1.00 0.00 H new ATOM 506 N ALA A 297 5.115 -6.593 -1.446 1.00 0.00 N ATOM 507 CA ALA A 297 5.094 -8.078 -1.412 1.00 0.00 C ATOM 508 C ALA A 297 3.946 -8.561 -0.523 1.00 0.00 C ATOM 509 O ALA A 297 2.991 -9.149 -0.990 1.00 0.00 O ATOM 510 CB ALA A 297 6.445 -8.478 -0.816 1.00 0.00 C ATOM 0 H ALA A 297 6.004 -6.166 -1.188 1.00 0.00 H new ATOM 0 HA ALA A 297 4.941 -8.517 -2.398 1.00 0.00 H new ATOM 0 HB1 ALA A 297 6.509 -9.564 -0.757 1.00 0.00 H new ATOM 0 HB2 ALA A 297 7.248 -8.101 -1.449 1.00 0.00 H new ATOM 0 HB3 ALA A 297 6.542 -8.054 0.183 1.00 0.00 H new ATOM 516 N LYS A 298 4.032 -8.315 0.756 1.00 0.00 N ATOM 517 CA LYS A 298 2.951 -8.755 1.675 1.00 0.00 C ATOM 518 C LYS A 298 1.616 -8.130 1.258 1.00 0.00 C ATOM 519 O LYS A 298 0.576 -8.753 1.329 1.00 0.00 O ATOM 520 CB LYS A 298 3.384 -8.264 3.062 1.00 0.00 C ATOM 521 CG LYS A 298 3.064 -6.775 3.221 1.00 0.00 C ATOM 522 CD LYS A 298 3.302 -6.356 4.673 1.00 0.00 C ATOM 523 CE LYS A 298 2.557 -7.311 5.608 1.00 0.00 C ATOM 524 NZ LYS A 298 3.604 -8.229 6.135 1.00 0.00 N ATOM 0 H LYS A 298 4.808 -7.826 1.203 1.00 0.00 H new ATOM 0 HA LYS A 298 2.805 -9.835 1.661 1.00 0.00 H new ATOM 0 HB2 LYS A 298 2.872 -8.838 3.835 1.00 0.00 H new ATOM 0 HB3 LYS A 298 4.453 -8.430 3.197 1.00 0.00 H new ATOM 0 HG2 LYS A 298 3.690 -6.184 2.553 1.00 0.00 H new ATOM 0 HG3 LYS A 298 2.028 -6.582 2.940 1.00 0.00 H new ATOM 0 HD2 LYS A 298 4.369 -6.370 4.896 1.00 0.00 H new ATOM 0 HD3 LYS A 298 2.957 -5.334 4.829 1.00 0.00 H new ATOM 0 HE2 LYS A 298 2.065 -6.769 6.415 1.00 0.00 H new ATOM 0 HE3 LYS A 298 1.782 -7.861 5.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 298 3.232 -9.200 6.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 298 4.439 -8.196 5.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 298 3.874 -7.933 7.095 1.00 0.00 H new ATOM 538 N LEU A 299 1.641 -6.899 0.823 1.00 0.00 N ATOM 539 CA LEU A 299 0.381 -6.228 0.400 1.00 0.00 C ATOM 540 C LEU A 299 -0.475 -7.185 -0.432 1.00 0.00 C ATOM 541 O LEU A 299 -1.559 -7.568 -0.037 1.00 0.00 O ATOM 542 CB LEU A 299 0.838 -5.039 -0.448 1.00 0.00 C ATOM 543 CG LEU A 299 -0.260 -3.975 -0.475 1.00 0.00 C ATOM 544 CD1 LEU A 299 0.106 -2.837 0.480 1.00 0.00 C ATOM 545 CD2 LEU A 299 -0.393 -3.421 -1.896 1.00 0.00 C ATOM 0 H LEU A 299 2.483 -6.329 0.743 1.00 0.00 H new ATOM 0 HA LEU A 299 -0.229 -5.916 1.248 1.00 0.00 H new ATOM 0 HB2 LEU A 299 1.756 -4.618 -0.037 1.00 0.00 H new ATOM 0 HB3 LEU A 299 1.064 -5.368 -1.462 1.00 0.00 H new ATOM 0 HG LEU A 299 -1.205 -4.420 -0.164 1.00 0.00 H new ATOM 0 HD11 LEU A 299 -0.677 -2.079 0.460 1.00 0.00 H new ATOM 0 HD12 LEU A 299 0.206 -3.229 1.492 1.00 0.00 H new ATOM 0 HD13 LEU A 299 1.051 -2.391 0.169 1.00 0.00 H new ATOM 0 HD21 LEU A 299 -1.175 -2.662 -1.919 1.00 0.00 H new ATOM 0 HD22 LEU A 299 0.553 -2.976 -2.203 1.00 0.00 H new ATOM 0 HD23 LEU A 299 -0.652 -4.230 -2.579 1.00 0.00 H new