USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=4 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 Single : A 278 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 279 GLN : amide:sc= -0.024 K(o=-0.024,f=-0.99) USER MOD Single : A 280 MET CE :methyl 136:sc= -8.45! (180deg=-10.6!) USER MOD Single : A 285 SER OG : rot 65:sc= 1.09 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 292 TYR OH : rot 180:sc= 0 USER MOD Single : A 294 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 296 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 298 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 160 N ILE A 276 -2.711 2.364 1.786 1.00 0.00 N ATOM 161 CA ILE A 276 -1.419 1.630 1.827 1.00 0.00 C ATOM 162 C ILE A 276 -0.444 2.223 0.805 1.00 0.00 C ATOM 163 O ILE A 276 0.749 2.272 1.026 1.00 0.00 O ATOM 164 CB ILE A 276 -1.772 0.189 1.458 1.00 0.00 C ATOM 165 CG1 ILE A 276 -2.628 -0.425 2.568 1.00 0.00 C ATOM 166 CG2 ILE A 276 -0.488 -0.627 1.296 1.00 0.00 C ATOM 167 CD1 ILE A 276 -3.566 -1.473 1.967 1.00 0.00 C ATOM 0 HA ILE A 276 -0.936 1.694 2.802 1.00 0.00 H new ATOM 0 HB ILE A 276 -2.328 0.180 0.521 1.00 0.00 H new ATOM 0 HG12 ILE A 276 -1.989 -0.883 3.323 1.00 0.00 H new ATOM 0 HG13 ILE A 276 -3.206 0.352 3.068 1.00 0.00 H new ATOM 0 HG21 ILE A 276 -0.740 -1.654 1.033 1.00 0.00 H new ATOM 0 HG22 ILE A 276 0.124 -0.190 0.507 1.00 0.00 H new ATOM 0 HG23 ILE A 276 0.069 -0.619 2.233 1.00 0.00 H new ATOM 0 HD11 ILE A 276 -4.176 -1.911 2.757 1.00 0.00 H new ATOM 0 HD12 ILE A 276 -4.213 -1.001 1.228 1.00 0.00 H new ATOM 0 HD13 ILE A 276 -2.978 -2.255 1.487 1.00 0.00 H new ATOM 179 N ARG A 277 -0.947 2.671 -0.313 1.00 0.00 N ATOM 180 CA ARG A 277 -0.055 3.261 -1.353 1.00 0.00 C ATOM 181 C ARG A 277 0.930 4.242 -0.713 1.00 0.00 C ATOM 182 O ARG A 277 2.131 4.075 -0.798 1.00 0.00 O ATOM 183 CB ARG A 277 -0.995 3.996 -2.310 1.00 0.00 C ATOM 184 CG ARG A 277 -0.396 3.996 -3.718 1.00 0.00 C ATOM 185 CD ARG A 277 -0.546 2.605 -4.336 1.00 0.00 C ATOM 186 NE ARG A 277 -0.415 2.819 -5.804 1.00 0.00 N ATOM 187 CZ ARG A 277 -1.421 3.291 -6.491 1.00 0.00 C ATOM 188 NH1 ARG A 277 -2.544 3.586 -5.894 1.00 0.00 N ATOM 189 NH2 ARG A 277 -1.302 3.471 -7.779 1.00 0.00 N ATOM 0 H ARG A 277 -1.938 2.654 -0.552 1.00 0.00 H new ATOM 0 HA ARG A 277 0.539 2.503 -1.864 1.00 0.00 H new ATOM 0 HB2 ARG A 277 -1.972 3.512 -2.319 1.00 0.00 H new ATOM 0 HB3 ARG A 277 -1.149 5.020 -1.969 1.00 0.00 H new ATOM 0 HG2 ARG A 277 -0.899 4.738 -4.339 1.00 0.00 H new ATOM 0 HG3 ARG A 277 0.657 4.276 -3.677 1.00 0.00 H new ATOM 0 HD2 ARG A 277 0.221 1.924 -3.966 1.00 0.00 H new ATOM 0 HD3 ARG A 277 -1.511 2.164 -4.086 1.00 0.00 H new ATOM 0 HE ARG A 277 0.462 2.596 -6.274 1.00 0.00 H new ATOM 0 HH11 ARG A 277 -2.638 3.448 -4.888 1.00 0.00 H new ATOM 0 HH12 ARG A 277 -3.327 3.954 -6.434 1.00 0.00 H new ATOM 0 HH21 ARG A 277 -0.425 3.243 -8.247 1.00 0.00 H new ATOM 0 HH22 ARG A 277 -2.086 3.839 -8.317 1.00 0.00 H new ATOM 203 N LYS A 278 0.431 5.266 -0.076 1.00 0.00 N ATOM 204 CA LYS A 278 1.336 6.261 0.566 1.00 0.00 C ATOM 205 C LYS A 278 2.498 5.552 1.269 1.00 0.00 C ATOM 206 O LYS A 278 3.648 5.727 0.918 1.00 0.00 O ATOM 207 CB LYS A 278 0.462 6.993 1.583 1.00 0.00 C ATOM 208 CG LYS A 278 0.210 8.423 1.102 1.00 0.00 C ATOM 209 CD LYS A 278 0.369 9.392 2.275 1.00 0.00 C ATOM 210 CE LYS A 278 -0.755 10.429 2.237 1.00 0.00 C ATOM 211 NZ LYS A 278 -1.835 9.856 3.088 1.00 0.00 N ATOM 0 H LYS A 278 -0.566 5.457 0.028 1.00 0.00 H new ATOM 0 HA LYS A 278 1.777 6.943 -0.161 1.00 0.00 H new ATOM 0 HB2 LYS A 278 -0.485 6.468 1.709 1.00 0.00 H new ATOM 0 HB3 LYS A 278 0.952 7.006 2.557 1.00 0.00 H new ATOM 0 HG2 LYS A 278 0.911 8.679 0.307 1.00 0.00 H new ATOM 0 HG3 LYS A 278 -0.792 8.505 0.682 1.00 0.00 H new ATOM 0 HD2 LYS A 278 0.342 8.846 3.218 1.00 0.00 H new ATOM 0 HD3 LYS A 278 1.338 9.888 2.222 1.00 0.00 H new ATOM 0 HE2 LYS A 278 -0.418 11.391 2.622 1.00 0.00 H new ATOM 0 HE3 LYS A 278 -1.103 10.597 1.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 278 -2.643 10.511 3.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 278 -2.141 8.944 2.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 278 -1.477 9.713 4.054 1.00 0.00 H new ATOM 225 N GLN A 279 2.206 4.756 2.261 1.00 0.00 N ATOM 226 CA GLN A 279 3.290 4.039 2.990 1.00 0.00 C ATOM 227 C GLN A 279 4.334 3.505 2.005 1.00 0.00 C ATOM 228 O GLN A 279 5.523 3.627 2.221 1.00 0.00 O ATOM 229 CB GLN A 279 2.589 2.885 3.706 1.00 0.00 C ATOM 230 CG GLN A 279 2.567 3.156 5.212 1.00 0.00 C ATOM 231 CD GLN A 279 2.139 1.890 5.955 1.00 0.00 C ATOM 232 OE1 GLN A 279 2.601 0.808 5.651 1.00 0.00 O ATOM 233 NE2 GLN A 279 1.269 1.980 6.924 1.00 0.00 N ATOM 0 H GLN A 279 1.261 4.571 2.599 1.00 0.00 H new ATOM 0 HA GLN A 279 3.818 4.691 3.685 1.00 0.00 H new ATOM 0 HB2 GLN A 279 1.572 2.775 3.331 1.00 0.00 H new ATOM 0 HB3 GLN A 279 3.107 1.948 3.502 1.00 0.00 H new ATOM 0 HG2 GLN A 279 3.554 3.472 5.549 1.00 0.00 H new ATOM 0 HG3 GLN A 279 1.878 3.971 5.435 1.00 0.00 H new ATOM 0 HE21 GLN A 279 0.882 2.888 7.179 1.00 0.00 H new ATOM 0 HE22 GLN A 279 0.977 1.142 7.426 1.00 0.00 H new ATOM 242 N MET A 280 3.901 2.912 0.926 1.00 0.00 N ATOM 243 CA MET A 280 4.874 2.372 -0.067 1.00 0.00 C ATOM 244 C MET A 280 5.551 3.517 -0.823 1.00 0.00 C ATOM 245 O MET A 280 6.742 3.727 -0.711 1.00 0.00 O ATOM 246 CB MET A 280 4.037 1.518 -1.021 1.00 0.00 C ATOM 247 CG MET A 280 3.963 0.084 -0.494 1.00 0.00 C ATOM 248 SD MET A 280 4.575 -1.055 -1.761 1.00 0.00 S ATOM 249 CE MET A 280 2.969 -1.719 -2.264 1.00 0.00 C ATOM 0 H MET A 280 2.918 2.778 0.689 1.00 0.00 H new ATOM 0 HA MET A 280 5.667 1.793 0.407 1.00 0.00 H new ATOM 0 HB2 MET A 280 3.034 1.935 -1.113 1.00 0.00 H new ATOM 0 HB3 MET A 280 4.479 1.528 -2.017 1.00 0.00 H new ATOM 0 HG2 MET A 280 4.557 -0.012 0.415 1.00 0.00 H new ATOM 0 HG3 MET A 280 2.935 -0.166 -0.231 1.00 0.00 H new ATOM 0 HE1 MET A 280 2.922 -1.772 -3.352 1.00 0.00 H new ATOM 0 HE2 MET A 280 2.841 -2.717 -1.846 1.00 0.00 H new ATOM 0 HE3 MET A 280 2.175 -1.068 -1.898 1.00 0.00 H new ATOM 259 N ASP A 281 4.802 4.261 -1.591 1.00 0.00 N ATOM 260 CA ASP A 281 5.408 5.393 -2.351 1.00 0.00 C ATOM 261 C ASP A 281 6.387 6.158 -1.457 1.00 0.00 C ATOM 262 O ASP A 281 7.516 6.410 -1.829 1.00 0.00 O ATOM 263 CB ASP A 281 4.227 6.283 -2.740 1.00 0.00 C ATOM 264 CG ASP A 281 4.469 6.875 -4.130 1.00 0.00 C ATOM 265 OD1 ASP A 281 4.635 6.103 -5.060 1.00 0.00 O ATOM 266 OD2 ASP A 281 4.482 8.090 -4.241 1.00 0.00 O ATOM 0 H ASP A 281 3.799 4.135 -1.725 1.00 0.00 H new ATOM 0 HA ASP A 281 5.968 5.057 -3.223 1.00 0.00 H new ATOM 0 HB2 ASP A 281 3.304 5.703 -2.736 1.00 0.00 H new ATOM 0 HB3 ASP A 281 4.104 7.082 -2.009 1.00 0.00 H new ATOM 271 N ALA A 282 5.962 6.529 -0.281 1.00 0.00 N ATOM 272 CA ALA A 282 6.861 7.276 0.637 1.00 0.00 C ATOM 273 C ALA A 282 8.155 6.491 0.871 1.00 0.00 C ATOM 274 O ALA A 282 9.213 6.871 0.414 1.00 0.00 O ATOM 275 CB ALA A 282 6.073 7.411 1.940 1.00 0.00 C ATOM 0 H ALA A 282 5.027 6.345 0.083 1.00 0.00 H new ATOM 0 HA ALA A 282 7.149 8.246 0.232 1.00 0.00 H new ATOM 0 HB1 ALA A 282 6.671 7.953 2.672 1.00 0.00 H new ATOM 0 HB2 ALA A 282 5.148 7.956 1.751 1.00 0.00 H new ATOM 0 HB3 ALA A 282 5.837 6.420 2.327 1.00 0.00 H new ATOM 281 N ALA A 283 8.078 5.399 1.582 1.00 0.00 N ATOM 282 CA ALA A 283 9.305 4.592 1.849 1.00 0.00 C ATOM 283 C ALA A 283 9.901 4.075 0.537 1.00 0.00 C ATOM 284 O ALA A 283 11.006 3.569 0.504 1.00 0.00 O ATOM 285 CB ALA A 283 8.831 3.427 2.718 1.00 0.00 C ATOM 0 H ALA A 283 7.219 5.030 1.990 1.00 0.00 H new ATOM 0 HA ALA A 283 10.083 5.178 2.339 1.00 0.00 H new ATOM 0 HB1 ALA A 283 9.678 2.784 2.959 1.00 0.00 H new ATOM 0 HB2 ALA A 283 8.396 3.814 3.639 1.00 0.00 H new ATOM 0 HB3 ALA A 283 8.081 2.851 2.176 1.00 0.00 H new ATOM 291 N ALA A 284 9.179 4.192 -0.544 1.00 0.00 N ATOM 292 CA ALA A 284 9.706 3.701 -1.849 1.00 0.00 C ATOM 293 C ALA A 284 10.756 4.669 -2.405 1.00 0.00 C ATOM 294 O ALA A 284 11.944 4.445 -2.288 1.00 0.00 O ATOM 295 CB ALA A 284 8.488 3.646 -2.772 1.00 0.00 C ATOM 0 H ALA A 284 8.248 4.606 -0.580 1.00 0.00 H new ATOM 0 HA ALA A 284 10.194 2.731 -1.754 1.00 0.00 H new ATOM 0 HB1 ALA A 284 8.793 3.292 -3.757 1.00 0.00 H new ATOM 0 HB2 ALA A 284 7.746 2.964 -2.356 1.00 0.00 H new ATOM 0 HB3 ALA A 284 8.055 4.642 -2.862 1.00 0.00 H new ATOM 301 N SER A 285 10.326 5.741 -3.013 1.00 0.00 N ATOM 302 CA SER A 285 11.296 6.718 -3.583 1.00 0.00 C ATOM 303 C SER A 285 11.749 7.711 -2.510 1.00 0.00 C ATOM 304 O SER A 285 11.810 8.903 -2.741 1.00 0.00 O ATOM 305 CB SER A 285 10.527 7.440 -4.689 1.00 0.00 C ATOM 306 OG SER A 285 9.893 8.590 -4.146 1.00 0.00 O ATOM 0 H SER A 285 9.343 5.982 -3.140 1.00 0.00 H new ATOM 0 HA SER A 285 12.195 6.230 -3.960 1.00 0.00 H new ATOM 0 HB2 SER A 285 11.206 7.730 -5.491 1.00 0.00 H new ATOM 0 HB3 SER A 285 9.784 6.773 -5.126 1.00 0.00 H new ATOM 0 HG SER A 285 10.574 9.225 -3.839 1.00 0.00 H new ATOM 312 N LYS A 286 12.071 7.233 -1.340 1.00 0.00 N ATOM 313 CA LYS A 286 12.521 8.153 -0.261 1.00 0.00 C ATOM 314 C LYS A 286 13.879 7.704 0.284 1.00 0.00 C ATOM 315 O LYS A 286 14.500 8.390 1.071 1.00 0.00 O ATOM 316 CB LYS A 286 11.448 8.053 0.823 1.00 0.00 C ATOM 317 CG LYS A 286 11.933 8.764 2.088 1.00 0.00 C ATOM 318 CD LYS A 286 10.889 8.605 3.195 1.00 0.00 C ATOM 319 CE LYS A 286 9.751 9.604 2.971 1.00 0.00 C ATOM 320 NZ LYS A 286 9.663 10.378 4.240 1.00 0.00 N ATOM 0 H LYS A 286 12.042 6.246 -1.086 1.00 0.00 H new ATOM 0 HA LYS A 286 12.644 9.176 -0.617 1.00 0.00 H new ATOM 0 HB2 LYS A 286 10.519 8.504 0.473 1.00 0.00 H new ATOM 0 HB3 LYS A 286 11.232 7.007 1.041 1.00 0.00 H new ATOM 0 HG2 LYS A 286 12.887 8.346 2.410 1.00 0.00 H new ATOM 0 HG3 LYS A 286 12.102 9.821 1.882 1.00 0.00 H new ATOM 0 HD2 LYS A 286 10.498 7.587 3.198 1.00 0.00 H new ATOM 0 HD3 LYS A 286 11.348 8.773 4.169 1.00 0.00 H new ATOM 0 HE2 LYS A 286 9.960 10.257 2.124 1.00 0.00 H new ATOM 0 HE3 LYS A 286 8.813 9.092 2.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 286 8.904 11.084 4.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 286 9.456 9.731 5.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 286 10.568 10.860 4.416 1.00 0.00 H new ATOM 334 N GLY A 287 14.343 6.558 -0.129 1.00 0.00 N ATOM 335 CA GLY A 287 15.660 6.066 0.366 1.00 0.00 C ATOM 336 C GLY A 287 15.459 4.761 1.137 1.00 0.00 C ATOM 337 O GLY A 287 16.152 3.787 0.918 1.00 0.00 O ATOM 0 H GLY A 287 13.868 5.941 -0.788 1.00 0.00 H new ATOM 0 HA2 GLY A 287 16.339 5.905 -0.472 1.00 0.00 H new ATOM 0 HA3 GLY A 287 16.121 6.814 1.010 1.00 0.00 H new ATOM 341 N ASP A 288 14.513 4.732 2.035 1.00 0.00 N ATOM 342 CA ASP A 288 14.267 3.488 2.816 1.00 0.00 C ATOM 343 C ASP A 288 13.450 2.502 1.980 1.00 0.00 C ATOM 344 O ASP A 288 12.393 2.057 2.381 1.00 0.00 O ATOM 345 CB ASP A 288 13.472 3.939 4.042 1.00 0.00 C ATOM 346 CG ASP A 288 14.349 3.825 5.290 1.00 0.00 C ATOM 347 OD1 ASP A 288 15.070 4.768 5.571 1.00 0.00 O ATOM 348 OD2 ASP A 288 14.285 2.797 5.943 1.00 0.00 O ATOM 0 H ASP A 288 13.900 5.516 2.261 1.00 0.00 H new ATOM 0 HA ASP A 288 15.192 2.983 3.096 1.00 0.00 H new ATOM 0 HB2 ASP A 288 13.137 4.968 3.913 1.00 0.00 H new ATOM 0 HB3 ASP A 288 12.579 3.325 4.155 1.00 0.00 H new ATOM 353 N VAL A 289 13.932 2.160 0.817 1.00 0.00 N ATOM 354 CA VAL A 289 13.184 1.206 -0.052 1.00 0.00 C ATOM 355 C VAL A 289 13.035 -0.146 0.650 1.00 0.00 C ATOM 356 O VAL A 289 12.260 -0.986 0.238 1.00 0.00 O ATOM 357 CB VAL A 289 14.034 1.068 -1.315 1.00 0.00 C ATOM 358 CG1 VAL A 289 13.211 0.389 -2.411 1.00 0.00 C ATOM 359 CG2 VAL A 289 14.466 2.457 -1.793 1.00 0.00 C ATOM 0 H VAL A 289 14.812 2.500 0.430 1.00 0.00 H new ATOM 0 HA VAL A 289 12.177 1.556 -0.278 1.00 0.00 H new ATOM 0 HB VAL A 289 14.916 0.467 -1.095 1.00 0.00 H new ATOM 0 HG11 VAL A 289 13.816 0.290 -3.312 1.00 0.00 H new ATOM 0 HG12 VAL A 289 12.900 -0.599 -2.073 1.00 0.00 H new ATOM 0 HG13 VAL A 289 12.330 0.992 -2.630 1.00 0.00 H new ATOM 0 HG21 VAL A 289 15.072 2.360 -2.694 1.00 0.00 H new ATOM 0 HG22 VAL A 289 13.583 3.057 -2.013 1.00 0.00 H new ATOM 0 HG23 VAL A 289 15.051 2.945 -1.013 1.00 0.00 H new ATOM 369 N GLU A 290 13.767 -0.364 1.708 1.00 0.00 N ATOM 370 CA GLU A 290 13.659 -1.658 2.431 1.00 0.00 C ATOM 371 C GLU A 290 12.187 -2.014 2.643 1.00 0.00 C ATOM 372 O GLU A 290 11.666 -2.936 2.047 1.00 0.00 O ATOM 373 CB GLU A 290 14.354 -1.419 3.772 1.00 0.00 C ATOM 374 CG GLU A 290 14.655 -2.762 4.440 1.00 0.00 C ATOM 375 CD GLU A 290 14.791 -2.563 5.951 1.00 0.00 C ATOM 376 OE1 GLU A 290 15.489 -1.644 6.347 1.00 0.00 O ATOM 377 OE2 GLU A 290 14.194 -3.332 6.686 1.00 0.00 O ATOM 0 H GLU A 290 14.435 0.299 2.101 1.00 0.00 H new ATOM 0 HA GLU A 290 14.111 -2.483 1.881 1.00 0.00 H new ATOM 0 HB2 GLU A 290 15.278 -0.862 3.620 1.00 0.00 H new ATOM 0 HB3 GLU A 290 13.720 -0.813 4.419 1.00 0.00 H new ATOM 0 HG2 GLU A 290 13.857 -3.473 4.227 1.00 0.00 H new ATOM 0 HG3 GLU A 290 15.574 -3.184 4.034 1.00 0.00 H new ATOM 384 N THR A 291 11.513 -1.285 3.489 1.00 0.00 N ATOM 385 CA THR A 291 10.076 -1.571 3.743 1.00 0.00 C ATOM 386 C THR A 291 9.302 -1.606 2.422 1.00 0.00 C ATOM 387 O THR A 291 8.461 -2.456 2.206 1.00 0.00 O ATOM 388 CB THR A 291 9.592 -0.412 4.617 1.00 0.00 C ATOM 389 OG1 THR A 291 10.081 -0.583 5.940 1.00 0.00 O ATOM 390 CG2 THR A 291 8.063 -0.387 4.635 1.00 0.00 C ATOM 0 H THR A 291 11.898 -0.501 4.016 1.00 0.00 H new ATOM 0 HA THR A 291 9.925 -2.537 4.225 1.00 0.00 H new ATOM 0 HB THR A 291 9.963 0.529 4.211 1.00 0.00 H new ATOM 0 HG1 THR A 291 9.773 0.159 6.501 1.00 0.00 H new ATOM 0 HG21 THR A 291 7.720 0.439 5.258 1.00 0.00 H new ATOM 0 HG22 THR A 291 7.689 -0.255 3.620 1.00 0.00 H new ATOM 0 HG23 THR A 291 7.688 -1.327 5.040 1.00 0.00 H new ATOM 398 N TYR A 292 9.579 -0.687 1.539 1.00 0.00 N ATOM 399 CA TYR A 292 8.860 -0.662 0.233 1.00 0.00 C ATOM 400 C TYR A 292 8.843 -2.061 -0.391 1.00 0.00 C ATOM 401 O TYR A 292 7.797 -2.623 -0.647 1.00 0.00 O ATOM 402 CB TYR A 292 9.660 0.306 -0.640 1.00 0.00 C ATOM 403 CG TYR A 292 8.990 0.450 -1.987 1.00 0.00 C ATOM 404 CD1 TYR A 292 7.594 0.386 -2.088 1.00 0.00 C ATOM 405 CD2 TYR A 292 9.766 0.648 -3.136 1.00 0.00 C ATOM 406 CE1 TYR A 292 6.976 0.521 -3.338 1.00 0.00 C ATOM 407 CE2 TYR A 292 9.147 0.783 -4.384 1.00 0.00 C ATOM 408 CZ TYR A 292 7.752 0.720 -4.485 1.00 0.00 C ATOM 409 OH TYR A 292 7.143 0.853 -5.716 1.00 0.00 O ATOM 0 H TYR A 292 10.273 0.049 1.665 1.00 0.00 H new ATOM 0 HA TYR A 292 7.821 -0.351 0.340 1.00 0.00 H new ATOM 0 HB2 TYR A 292 9.730 1.278 -0.152 1.00 0.00 H new ATOM 0 HB3 TYR A 292 10.679 -0.061 -0.767 1.00 0.00 H new ATOM 0 HD1 TYR A 292 6.995 0.233 -1.203 1.00 0.00 H new ATOM 0 HD2 TYR A 292 10.842 0.697 -3.059 1.00 0.00 H new ATOM 0 HE1 TYR A 292 5.900 0.471 -3.416 1.00 0.00 H new ATOM 0 HE2 TYR A 292 9.746 0.936 -5.270 1.00 0.00 H new ATOM 0 HH TYR A 292 7.826 0.986 -6.406 1.00 0.00 H new ATOM 419 N ARG A 293 9.994 -2.624 -0.641 1.00 0.00 N ATOM 420 CA ARG A 293 10.044 -3.982 -1.251 1.00 0.00 C ATOM 421 C ARG A 293 8.993 -4.893 -0.610 1.00 0.00 C ATOM 422 O ARG A 293 8.014 -5.257 -1.230 1.00 0.00 O ATOM 423 CB ARG A 293 11.453 -4.500 -0.959 1.00 0.00 C ATOM 424 CG ARG A 293 11.694 -5.792 -1.742 1.00 0.00 C ATOM 425 CD ARG A 293 13.087 -5.756 -2.374 1.00 0.00 C ATOM 426 NE ARG A 293 13.971 -6.440 -1.389 1.00 0.00 N ATOM 427 CZ ARG A 293 15.267 -6.287 -1.453 1.00 0.00 C ATOM 428 NH1 ARG A 293 15.794 -5.534 -2.381 1.00 0.00 N ATOM 429 NH2 ARG A 293 16.036 -6.888 -0.587 1.00 0.00 N ATOM 0 H ARG A 293 10.902 -2.201 -0.449 1.00 0.00 H new ATOM 0 HA ARG A 293 9.833 -3.959 -2.320 1.00 0.00 H new ATOM 0 HB2 ARG A 293 12.193 -3.750 -1.238 1.00 0.00 H new ATOM 0 HB3 ARG A 293 11.571 -4.682 0.109 1.00 0.00 H new ATOM 0 HG2 ARG A 293 11.606 -6.653 -1.079 1.00 0.00 H new ATOM 0 HG3 ARG A 293 10.935 -5.907 -2.516 1.00 0.00 H new ATOM 0 HD2 ARG A 293 13.098 -6.267 -3.337 1.00 0.00 H new ATOM 0 HD3 ARG A 293 13.413 -4.732 -2.554 1.00 0.00 H new ATOM 0 HE ARG A 293 13.563 -7.029 -0.663 1.00 0.00 H new ATOM 0 HH11 ARG A 293 15.193 -5.064 -3.058 1.00 0.00 H new ATOM 0 HH12 ARG A 293 16.806 -5.416 -2.429 1.00 0.00 H new ATOM 0 HH21 ARG A 293 15.625 -7.476 0.138 1.00 0.00 H new ATOM 0 HH22 ARG A 293 17.048 -6.770 -0.635 1.00 0.00 H new ATOM 443 N LYS A 294 9.189 -5.265 0.625 1.00 0.00 N ATOM 444 CA LYS A 294 8.201 -6.152 1.300 1.00 0.00 C ATOM 445 C LYS A 294 6.775 -5.695 0.982 1.00 0.00 C ATOM 446 O LYS A 294 6.026 -6.382 0.316 1.00 0.00 O ATOM 447 CB LYS A 294 8.491 -6.008 2.795 1.00 0.00 C ATOM 448 CG LYS A 294 7.378 -6.686 3.598 1.00 0.00 C ATOM 449 CD LYS A 294 7.231 -8.139 3.142 1.00 0.00 C ATOM 450 CE LYS A 294 8.498 -8.919 3.501 1.00 0.00 C ATOM 451 NZ LYS A 294 8.094 -9.815 4.620 1.00 0.00 N ATOM 0 H LYS A 294 9.990 -4.993 1.195 1.00 0.00 H new ATOM 0 HA LYS A 294 8.283 -7.187 0.969 1.00 0.00 H new ATOM 0 HB2 LYS A 294 9.454 -6.459 3.035 1.00 0.00 H new ATOM 0 HB3 LYS A 294 8.557 -4.954 3.064 1.00 0.00 H new ATOM 0 HG2 LYS A 294 7.609 -6.650 4.663 1.00 0.00 H new ATOM 0 HG3 LYS A 294 6.438 -6.153 3.458 1.00 0.00 H new ATOM 0 HD2 LYS A 294 6.363 -8.595 3.619 1.00 0.00 H new ATOM 0 HD3 LYS A 294 7.060 -8.178 2.066 1.00 0.00 H new ATOM 0 HE2 LYS A 294 8.864 -9.492 2.649 1.00 0.00 H new ATOM 0 HE3 LYS A 294 9.302 -8.248 3.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 294 8.911 -10.383 4.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 294 7.757 -9.242 5.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 294 7.332 -10.447 4.301 1.00 0.00 H new ATOM 465 N LEU A 295 6.395 -4.538 1.453 1.00 0.00 N ATOM 466 CA LEU A 295 5.020 -4.037 1.179 1.00 0.00 C ATOM 467 C LEU A 295 4.645 -4.296 -0.283 1.00 0.00 C ATOM 468 O LEU A 295 3.609 -4.859 -0.577 1.00 0.00 O ATOM 469 CB LEU A 295 5.081 -2.536 1.460 1.00 0.00 C ATOM 470 CG LEU A 295 3.922 -2.142 2.378 1.00 0.00 C ATOM 471 CD1 LEU A 295 4.063 -2.866 3.719 1.00 0.00 C ATOM 472 CD2 LEU A 295 3.948 -0.630 2.612 1.00 0.00 C ATOM 0 H LEU A 295 6.978 -3.919 2.016 1.00 0.00 H new ATOM 0 HA LEU A 295 4.269 -4.535 1.792 1.00 0.00 H new ATOM 0 HB2 LEU A 295 6.032 -2.281 1.927 1.00 0.00 H new ATOM 0 HB3 LEU A 295 5.025 -1.978 0.526 1.00 0.00 H new ATOM 0 HG LEU A 295 2.978 -2.423 1.911 1.00 0.00 H new ATOM 0 HD11 LEU A 295 3.237 -2.585 4.373 1.00 0.00 H new ATOM 0 HD12 LEU A 295 4.045 -3.943 3.554 1.00 0.00 H new ATOM 0 HD13 LEU A 295 5.007 -2.586 4.186 1.00 0.00 H new ATOM 0 HD21 LEU A 295 3.123 -0.349 3.266 1.00 0.00 H new ATOM 0 HD22 LEU A 295 4.892 -0.350 3.079 1.00 0.00 H new ATOM 0 HD23 LEU A 295 3.848 -0.112 1.658 1.00 0.00 H new ATOM 484 N LYS A 296 5.479 -3.889 -1.202 1.00 0.00 N ATOM 485 CA LYS A 296 5.168 -4.113 -2.641 1.00 0.00 C ATOM 486 C LYS A 296 4.616 -5.525 -2.849 1.00 0.00 C ATOM 487 O LYS A 296 3.464 -5.705 -3.192 1.00 0.00 O ATOM 488 CB LYS A 296 6.502 -3.944 -3.370 1.00 0.00 C ATOM 489 CG LYS A 296 6.269 -3.218 -4.696 1.00 0.00 C ATOM 490 CD LYS A 296 7.151 -3.838 -5.782 1.00 0.00 C ATOM 491 CE LYS A 296 8.149 -2.795 -6.287 1.00 0.00 C ATOM 492 NZ LYS A 296 7.871 -2.671 -7.745 1.00 0.00 N ATOM 0 H LYS A 296 6.361 -3.412 -1.017 1.00 0.00 H new ATOM 0 HA LYS A 296 4.413 -3.419 -3.012 1.00 0.00 H new ATOM 0 HB2 LYS A 296 7.198 -3.378 -2.751 1.00 0.00 H new ATOM 0 HB3 LYS A 296 6.956 -4.918 -3.551 1.00 0.00 H new ATOM 0 HG2 LYS A 296 5.219 -3.289 -4.981 1.00 0.00 H new ATOM 0 HG3 LYS A 296 6.499 -2.158 -4.587 1.00 0.00 H new ATOM 0 HD2 LYS A 296 7.683 -4.702 -5.384 1.00 0.00 H new ATOM 0 HD3 LYS A 296 6.534 -4.195 -6.606 1.00 0.00 H new ATOM 0 HE2 LYS A 296 8.015 -1.841 -5.777 1.00 0.00 H new ATOM 0 HE3 LYS A 296 9.176 -3.112 -6.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 296 8.517 -1.972 -8.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 296 8.013 -3.593 -8.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 296 6.888 -2.362 -7.886 1.00 0.00 H new ATOM 506 N ALA A 297 5.427 -6.527 -2.642 1.00 0.00 N ATOM 507 CA ALA A 297 4.947 -7.925 -2.826 1.00 0.00 C ATOM 508 C ALA A 297 3.544 -8.081 -2.235 1.00 0.00 C ATOM 509 O ALA A 297 2.605 -8.428 -2.923 1.00 0.00 O ATOM 510 CB ALA A 297 5.950 -8.794 -2.067 1.00 0.00 C ATOM 0 H ALA A 297 6.401 -6.437 -2.353 1.00 0.00 H new ATOM 0 HA ALA A 297 4.883 -8.205 -3.877 1.00 0.00 H new ATOM 0 HB1 ALA A 297 5.664 -9.842 -2.156 1.00 0.00 H new ATOM 0 HB2 ALA A 297 6.945 -8.653 -2.488 1.00 0.00 H new ATOM 0 HB3 ALA A 297 5.957 -8.507 -1.015 1.00 0.00 H new ATOM 516 N LYS A 298 3.395 -7.824 -0.964 1.00 0.00 N ATOM 517 CA LYS A 298 2.055 -7.953 -0.331 1.00 0.00 C ATOM 518 C LYS A 298 0.994 -7.278 -1.205 1.00 0.00 C ATOM 519 O LYS A 298 0.075 -7.911 -1.686 1.00 0.00 O ATOM 520 CB LYS A 298 2.180 -7.233 1.012 1.00 0.00 C ATOM 521 CG LYS A 298 2.678 -8.215 2.075 1.00 0.00 C ATOM 522 CD LYS A 298 1.852 -8.048 3.352 1.00 0.00 C ATOM 523 CE LYS A 298 0.620 -8.952 3.286 1.00 0.00 C ATOM 524 NZ LYS A 298 -0.540 -8.033 3.453 1.00 0.00 N ATOM 0 H LYS A 298 4.145 -7.530 -0.338 1.00 0.00 H new ATOM 0 HA LYS A 298 1.753 -8.993 -0.208 1.00 0.00 H new ATOM 0 HB2 LYS A 298 2.871 -6.395 0.924 1.00 0.00 H new ATOM 0 HB3 LYS A 298 1.215 -6.821 1.307 1.00 0.00 H new ATOM 0 HG2 LYS A 298 2.596 -9.238 1.707 1.00 0.00 H new ATOM 0 HG3 LYS A 298 3.732 -8.036 2.285 1.00 0.00 H new ATOM 0 HD2 LYS A 298 2.456 -8.301 4.224 1.00 0.00 H new ATOM 0 HD3 LYS A 298 1.547 -7.008 3.467 1.00 0.00 H new ATOM 0 HE2 LYS A 298 0.570 -9.482 2.335 1.00 0.00 H new ATOM 0 HE3 LYS A 298 0.642 -9.707 4.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 298 -1.424 -8.580 3.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 298 -0.469 -7.547 4.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 298 -0.538 -7.329 2.687 1.00 0.00 H new ATOM 538 N LEU A 299 1.115 -5.994 -1.411 1.00 0.00 N ATOM 539 CA LEU A 299 0.119 -5.271 -2.250 1.00 0.00 C ATOM 540 C LEU A 299 -0.243 -6.101 -3.485 1.00 0.00 C ATOM 541 O LEU A 299 -1.390 -6.176 -3.879 1.00 0.00 O ATOM 542 CB LEU A 299 0.819 -3.975 -2.661 1.00 0.00 C ATOM 543 CG LEU A 299 -0.078 -3.190 -3.619 1.00 0.00 C ATOM 544 CD1 LEU A 299 -0.066 -1.710 -3.233 1.00 0.00 C ATOM 545 CD2 LEU A 299 0.446 -3.346 -5.049 1.00 0.00 C ATOM 0 H LEU A 299 1.864 -5.414 -1.033 1.00 0.00 H new ATOM 0 HA LEU A 299 -0.812 -5.083 -1.715 1.00 0.00 H new ATOM 0 HB2 LEU A 299 1.041 -3.374 -1.779 1.00 0.00 H new ATOM 0 HB3 LEU A 299 1.771 -4.200 -3.141 1.00 0.00 H new ATOM 0 HG LEU A 299 -1.097 -3.573 -3.559 1.00 0.00 H new ATOM 0 HD11 LEU A 299 -0.705 -1.151 -3.916 1.00 0.00 H new ATOM 0 HD12 LEU A 299 -0.437 -1.597 -2.214 1.00 0.00 H new ATOM 0 HD13 LEU A 299 0.953 -1.326 -3.293 1.00 0.00 H new ATOM 0 HD21 LEU A 299 -0.192 -2.787 -5.733 1.00 0.00 H new ATOM 0 HD22 LEU A 299 1.464 -2.962 -5.107 1.00 0.00 H new ATOM 0 HD23 LEU A 299 0.439 -4.400 -5.326 1.00 0.00 H new