USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=5 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= -1.22 K(o=-1.2,f=-2!) USER MOD Single : A 280 MET CE :methyl -140:sc= -0.372 (180deg=-3.39!) 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 292 TYR OH : rot 180:sc= 0 USER MOD Single : A 294 LYS NZ :NH3+ 129:sc= -0.263 (180deg=-1.51!) 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 -2.319 2.314 3.568 1.00 0.00 N ATOM 161 CA ILE A 276 -0.952 1.777 3.346 1.00 0.00 C ATOM 162 C ILE A 276 -0.330 2.414 2.100 1.00 0.00 C ATOM 163 O ILE A 276 0.866 2.612 2.022 1.00 0.00 O ATOM 164 CB ILE A 276 -1.145 0.274 3.140 1.00 0.00 C ATOM 165 CG1 ILE A 276 -1.422 -0.394 4.489 1.00 0.00 C ATOM 166 CG2 ILE A 276 0.122 -0.326 2.526 1.00 0.00 C ATOM 167 CD1 ILE A 276 -2.469 -1.495 4.310 1.00 0.00 C ATOM 0 HA ILE A 276 -0.284 1.991 4.180 1.00 0.00 H new ATOM 0 HB ILE A 276 -1.988 0.106 2.470 1.00 0.00 H new ATOM 0 HG12 ILE A 276 -0.502 -0.815 4.894 1.00 0.00 H new ATOM 0 HG13 ILE A 276 -1.776 0.346 5.207 1.00 0.00 H new ATOM 0 HG21 ILE A 276 -0.017 -1.397 2.380 1.00 0.00 H new ATOM 0 HG22 ILE A 276 0.321 0.149 1.565 1.00 0.00 H new ATOM 0 HG23 ILE A 276 0.966 -0.158 3.195 1.00 0.00 H new ATOM 0 HD11 ILE A 276 -2.665 -1.970 5.271 1.00 0.00 H new ATOM 0 HD12 ILE A 276 -3.391 -1.061 3.925 1.00 0.00 H new ATOM 0 HD13 ILE A 276 -2.097 -2.240 3.606 1.00 0.00 H new ATOM 179 N ARG A 277 -1.136 2.733 1.125 1.00 0.00 N ATOM 180 CA ARG A 277 -0.595 3.353 -0.119 1.00 0.00 C ATOM 181 C ARG A 277 0.303 4.545 0.225 1.00 0.00 C ATOM 182 O ARG A 277 1.496 4.520 -0.005 1.00 0.00 O ATOM 183 CB ARG A 277 -1.826 3.818 -0.897 1.00 0.00 C ATOM 184 CG ARG A 277 -1.436 4.091 -2.351 1.00 0.00 C ATOM 185 CD ARG A 277 -2.297 3.233 -3.282 1.00 0.00 C ATOM 186 NE ARG A 277 -1.371 2.791 -4.361 1.00 0.00 N ATOM 187 CZ ARG A 277 -1.846 2.283 -5.467 1.00 0.00 C ATOM 188 NH1 ARG A 277 -3.136 2.160 -5.632 1.00 0.00 N ATOM 189 NH2 ARG A 277 -1.030 1.897 -6.409 1.00 0.00 N ATOM 0 H ARG A 277 -2.146 2.591 1.135 1.00 0.00 H new ATOM 0 HA ARG A 277 0.014 2.655 -0.694 1.00 0.00 H new ATOM 0 HB2 ARG A 277 -2.605 3.057 -0.855 1.00 0.00 H new ATOM 0 HB3 ARG A 277 -2.237 4.720 -0.444 1.00 0.00 H new ATOM 0 HG2 ARG A 277 -1.573 5.147 -2.583 1.00 0.00 H new ATOM 0 HG3 ARG A 277 -0.381 3.865 -2.504 1.00 0.00 H new ATOM 0 HD2 ARG A 277 -2.722 2.380 -2.753 1.00 0.00 H new ATOM 0 HD3 ARG A 277 -3.132 3.805 -3.687 1.00 0.00 H new ATOM 0 HE ARG A 277 -0.363 2.885 -4.236 1.00 0.00 H new ATOM 0 HH11 ARG A 277 -3.775 2.461 -4.896 1.00 0.00 H new ATOM 0 HH12 ARG A 277 -3.504 1.763 -6.497 1.00 0.00 H new ATOM 0 HH21 ARG A 277 -0.022 1.992 -6.281 1.00 0.00 H new ATOM 0 HH22 ARG A 277 -1.400 1.500 -7.273 1.00 0.00 H new ATOM 203 N LYS A 278 -0.259 5.591 0.766 1.00 0.00 N ATOM 204 CA LYS A 278 0.569 6.780 1.112 1.00 0.00 C ATOM 205 C LYS A 278 1.851 6.342 1.827 1.00 0.00 C ATOM 206 O LYS A 278 2.891 6.953 1.685 1.00 0.00 O ATOM 207 CB LYS A 278 -0.307 7.630 2.036 1.00 0.00 C ATOM 208 CG LYS A 278 -0.821 6.774 3.195 1.00 0.00 C ATOM 209 CD LYS A 278 -1.281 7.685 4.336 1.00 0.00 C ATOM 210 CE LYS A 278 -2.810 7.713 4.382 1.00 0.00 C ATOM 211 NZ LYS A 278 -3.146 8.797 5.347 1.00 0.00 N ATOM 0 H LYS A 278 -1.252 5.674 0.983 1.00 0.00 H new ATOM 0 HA LYS A 278 0.876 7.338 0.228 1.00 0.00 H new ATOM 0 HB2 LYS A 278 0.266 8.473 2.421 1.00 0.00 H new ATOM 0 HB3 LYS A 278 -1.146 8.044 1.477 1.00 0.00 H new ATOM 0 HG2 LYS A 278 -1.647 6.147 2.860 1.00 0.00 H new ATOM 0 HG3 LYS A 278 -0.034 6.105 3.544 1.00 0.00 H new ATOM 0 HD2 LYS A 278 -0.885 7.325 5.285 1.00 0.00 H new ATOM 0 HD3 LYS A 278 -0.892 8.693 4.190 1.00 0.00 H new ATOM 0 HE2 LYS A 278 -3.231 7.916 3.397 1.00 0.00 H new ATOM 0 HE3 LYS A 278 -3.213 6.754 4.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 278 -4.179 8.878 5.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 278 -2.738 8.573 6.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 278 -2.756 9.699 5.006 1.00 0.00 H new ATOM 225 N GLN A 279 1.786 5.288 2.593 1.00 0.00 N ATOM 226 CA GLN A 279 2.996 4.813 3.311 1.00 0.00 C ATOM 227 C GLN A 279 4.040 4.313 2.309 1.00 0.00 C ATOM 228 O GLN A 279 5.160 4.783 2.274 1.00 0.00 O ATOM 229 CB GLN A 279 2.508 3.665 4.195 1.00 0.00 C ATOM 230 CG GLN A 279 3.171 3.762 5.570 1.00 0.00 C ATOM 231 CD GLN A 279 4.677 3.967 5.399 1.00 0.00 C ATOM 232 OE1 GLN A 279 5.142 5.085 5.296 1.00 0.00 O ATOM 233 NE2 GLN A 279 5.466 2.928 5.364 1.00 0.00 N ATOM 0 H GLN A 279 0.943 4.736 2.751 1.00 0.00 H new ATOM 0 HA GLN A 279 3.468 5.603 3.895 1.00 0.00 H new ATOM 0 HB2 GLN A 279 1.424 3.707 4.299 1.00 0.00 H new ATOM 0 HB3 GLN A 279 2.747 2.708 3.731 1.00 0.00 H new ATOM 0 HG2 GLN A 279 2.743 4.590 6.134 1.00 0.00 H new ATOM 0 HG3 GLN A 279 2.980 2.854 6.142 1.00 0.00 H new ATOM 0 HE21 GLN A 279 5.077 1.989 5.450 1.00 0.00 H new ATOM 0 HE22 GLN A 279 6.472 3.055 5.250 1.00 0.00 H new ATOM 242 N MET A 280 3.676 3.362 1.493 1.00 0.00 N ATOM 243 CA MET A 280 4.640 2.827 0.491 1.00 0.00 C ATOM 244 C MET A 280 5.333 3.976 -0.246 1.00 0.00 C ATOM 245 O MET A 280 6.529 3.965 -0.444 1.00 0.00 O ATOM 246 CB MET A 280 3.786 2.008 -0.478 1.00 0.00 C ATOM 247 CG MET A 280 3.776 0.543 -0.038 1.00 0.00 C ATOM 248 SD MET A 280 4.080 -0.520 -1.472 1.00 0.00 S ATOM 249 CE MET A 280 2.595 -0.073 -2.405 1.00 0.00 C ATOM 0 H MET A 280 2.751 2.932 1.477 1.00 0.00 H new ATOM 0 HA MET A 280 5.425 2.228 0.952 1.00 0.00 H new ATOM 0 HB2 MET A 280 2.769 2.398 -0.502 1.00 0.00 H new ATOM 0 HB3 MET A 280 4.183 2.092 -1.490 1.00 0.00 H new ATOM 0 HG2 MET A 280 4.540 0.375 0.721 1.00 0.00 H new ATOM 0 HG3 MET A 280 2.816 0.295 0.415 1.00 0.00 H new ATOM 0 HE1 MET A 280 2.180 -0.964 -2.876 1.00 0.00 H new ATOM 0 HE2 MET A 280 1.856 0.358 -1.729 1.00 0.00 H new ATOM 0 HE3 MET A 280 2.853 0.657 -3.172 1.00 0.00 H new ATOM 259 N ASP A 281 4.588 4.965 -0.656 1.00 0.00 N ATOM 260 CA ASP A 281 5.206 6.112 -1.382 1.00 0.00 C ATOM 261 C ASP A 281 6.162 6.875 -0.460 1.00 0.00 C ATOM 262 O ASP A 281 7.336 7.014 -0.745 1.00 0.00 O ATOM 263 CB ASP A 281 4.029 7.001 -1.787 1.00 0.00 C ATOM 264 CG ASP A 281 4.356 7.715 -3.100 1.00 0.00 C ATOM 265 OD1 ASP A 281 5.111 8.672 -3.059 1.00 0.00 O ATOM 266 OD2 ASP A 281 3.845 7.293 -4.124 1.00 0.00 O ATOM 0 H ASP A 281 3.579 5.029 -0.520 1.00 0.00 H new ATOM 0 HA ASP A 281 5.791 5.788 -2.243 1.00 0.00 H new ATOM 0 HB2 ASP A 281 3.128 6.399 -1.903 1.00 0.00 H new ATOM 0 HB3 ASP A 281 3.825 7.732 -1.004 1.00 0.00 H new ATOM 271 N ALA A 282 5.665 7.375 0.639 1.00 0.00 N ATOM 272 CA ALA A 282 6.534 8.136 1.582 1.00 0.00 C ATOM 273 C ALA A 282 7.903 7.464 1.723 1.00 0.00 C ATOM 274 O ALA A 282 8.904 8.118 1.933 1.00 0.00 O ATOM 275 CB ALA A 282 5.785 8.109 2.914 1.00 0.00 C ATOM 0 H ALA A 282 4.690 7.289 0.925 1.00 0.00 H new ATOM 0 HA ALA A 282 6.722 9.152 1.234 1.00 0.00 H new ATOM 0 HB1 ALA A 282 6.360 8.650 3.666 1.00 0.00 H new ATOM 0 HB2 ALA A 282 4.810 8.582 2.793 1.00 0.00 H new ATOM 0 HB3 ALA A 282 5.650 7.076 3.235 1.00 0.00 H new ATOM 281 N ALA A 283 7.956 6.164 1.618 1.00 0.00 N ATOM 282 CA ALA A 283 9.262 5.460 1.753 1.00 0.00 C ATOM 283 C ALA A 283 9.787 5.042 0.377 1.00 0.00 C ATOM 284 O ALA A 283 10.933 5.267 0.043 1.00 0.00 O ATOM 285 CB ALA A 283 8.960 4.229 2.608 1.00 0.00 C ATOM 0 H ALA A 283 7.152 5.560 1.445 1.00 0.00 H new ATOM 0 HA ALA A 283 10.027 6.093 2.203 1.00 0.00 H new ATOM 0 HB1 ALA A 283 9.875 3.654 2.754 1.00 0.00 H new ATOM 0 HB2 ALA A 283 8.571 4.545 3.576 1.00 0.00 H new ATOM 0 HB3 ALA A 283 8.219 3.609 2.104 1.00 0.00 H new ATOM 291 N ALA A 284 8.956 4.431 -0.419 1.00 0.00 N ATOM 292 CA ALA A 284 9.400 3.991 -1.772 1.00 0.00 C ATOM 293 C ALA A 284 10.062 5.148 -2.526 1.00 0.00 C ATOM 294 O ALA A 284 11.246 5.127 -2.800 1.00 0.00 O ATOM 295 CB ALA A 284 8.117 3.560 -2.483 1.00 0.00 C ATOM 0 H ALA A 284 7.985 4.216 -0.191 1.00 0.00 H new ATOM 0 HA ALA A 284 10.136 3.188 -1.720 1.00 0.00 H new ATOM 0 HB1 ALA A 284 8.356 3.220 -3.491 1.00 0.00 H new ATOM 0 HB2 ALA A 284 7.649 2.747 -1.928 1.00 0.00 H new ATOM 0 HB3 ALA A 284 7.430 4.405 -2.538 1.00 0.00 H new ATOM 301 N SER A 285 9.305 6.152 -2.871 1.00 0.00 N ATOM 302 CA SER A 285 9.885 7.303 -3.617 1.00 0.00 C ATOM 303 C SER A 285 10.495 8.322 -2.651 1.00 0.00 C ATOM 304 O SER A 285 10.307 9.513 -2.796 1.00 0.00 O ATOM 305 CB SER A 285 8.707 7.920 -4.369 1.00 0.00 C ATOM 306 OG SER A 285 8.966 7.874 -5.766 1.00 0.00 O ATOM 0 H SER A 285 8.308 6.225 -2.668 1.00 0.00 H new ATOM 0 HA SER A 285 10.685 6.992 -4.289 1.00 0.00 H new ATOM 0 HB2 SER A 285 7.790 7.378 -4.139 1.00 0.00 H new ATOM 0 HB3 SER A 285 8.556 8.951 -4.049 1.00 0.00 H new ATOM 0 HG SER A 285 8.211 8.268 -6.252 1.00 0.00 H new ATOM 312 N LYS A 286 11.223 7.870 -1.666 1.00 0.00 N ATOM 313 CA LYS A 286 11.833 8.829 -0.704 1.00 0.00 C ATOM 314 C LYS A 286 13.192 8.321 -0.213 1.00 0.00 C ATOM 315 O LYS A 286 13.783 8.882 0.689 1.00 0.00 O ATOM 316 CB LYS A 286 10.841 8.916 0.454 1.00 0.00 C ATOM 317 CG LYS A 286 11.100 10.193 1.255 1.00 0.00 C ATOM 318 CD LYS A 286 10.057 11.249 0.883 1.00 0.00 C ATOM 319 CE LYS A 286 10.491 12.610 1.432 1.00 0.00 C ATOM 320 NZ LYS A 286 9.352 13.064 2.277 1.00 0.00 N ATOM 0 H LYS A 286 11.420 6.885 -1.487 1.00 0.00 H new ATOM 0 HA LYS A 286 12.015 9.801 -1.162 1.00 0.00 H new ATOM 0 HB2 LYS A 286 9.820 8.914 0.073 1.00 0.00 H new ATOM 0 HB3 LYS A 286 10.942 8.043 1.099 1.00 0.00 H new ATOM 0 HG2 LYS A 286 11.053 9.981 2.323 1.00 0.00 H new ATOM 0 HG3 LYS A 286 12.102 10.568 1.048 1.00 0.00 H new ATOM 0 HD2 LYS A 286 9.946 11.300 -0.200 1.00 0.00 H new ATOM 0 HD3 LYS A 286 9.084 10.974 1.290 1.00 0.00 H new ATOM 0 HE2 LYS A 286 11.407 12.526 2.016 1.00 0.00 H new ATOM 0 HE3 LYS A 286 10.690 13.316 0.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 286 9.574 13.992 2.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 286 8.495 13.141 1.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 286 9.190 12.376 3.040 1.00 0.00 H new ATOM 334 N GLY A 287 13.695 7.270 -0.795 1.00 0.00 N ATOM 335 CA GLY A 287 15.017 6.740 -0.353 1.00 0.00 C ATOM 336 C GLY A 287 14.803 5.487 0.494 1.00 0.00 C ATOM 337 O GLY A 287 15.545 4.530 0.401 1.00 0.00 O ATOM 0 H GLY A 287 13.251 6.755 -1.555 1.00 0.00 H new ATOM 0 HA2 GLY A 287 15.635 6.506 -1.219 1.00 0.00 H new ATOM 0 HA3 GLY A 287 15.550 7.496 0.224 1.00 0.00 H new ATOM 341 N ASP A 288 13.789 5.482 1.314 1.00 0.00 N ATOM 342 CA ASP A 288 13.525 4.285 2.158 1.00 0.00 C ATOM 343 C ASP A 288 12.824 3.216 1.321 1.00 0.00 C ATOM 344 O ASP A 288 11.774 2.718 1.677 1.00 0.00 O ATOM 345 CB ASP A 288 12.611 4.779 3.279 1.00 0.00 C ATOM 346 CG ASP A 288 13.044 4.154 4.606 1.00 0.00 C ATOM 347 OD1 ASP A 288 13.143 2.939 4.661 1.00 0.00 O ATOM 348 OD2 ASP A 288 13.270 4.900 5.544 1.00 0.00 O ATOM 0 H ASP A 288 13.133 6.254 1.436 1.00 0.00 H new ATOM 0 HA ASP A 288 14.438 3.841 2.554 1.00 0.00 H new ATOM 0 HB2 ASP A 288 12.655 5.866 3.346 1.00 0.00 H new ATOM 0 HB3 ASP A 288 11.576 4.515 3.061 1.00 0.00 H new ATOM 353 N VAL A 289 13.400 2.865 0.205 1.00 0.00 N ATOM 354 CA VAL A 289 12.773 1.833 -0.668 1.00 0.00 C ATOM 355 C VAL A 289 12.722 0.489 0.061 1.00 0.00 C ATOM 356 O VAL A 289 11.979 -0.399 -0.307 1.00 0.00 O ATOM 357 CB VAL A 289 13.675 1.753 -1.901 1.00 0.00 C ATOM 358 CG1 VAL A 289 12.939 1.019 -3.022 1.00 0.00 C ATOM 359 CG2 VAL A 289 14.028 3.167 -2.370 1.00 0.00 C ATOM 0 H VAL A 289 14.279 3.249 -0.141 1.00 0.00 H new ATOM 0 HA VAL A 289 11.747 2.083 -0.937 1.00 0.00 H new ATOM 0 HB VAL A 289 14.588 1.214 -1.647 1.00 0.00 H new ATOM 0 HG11 VAL A 289 13.580 0.961 -3.901 1.00 0.00 H new ATOM 0 HG12 VAL A 289 12.684 0.012 -2.692 1.00 0.00 H new ATOM 0 HG13 VAL A 289 12.027 1.560 -3.273 1.00 0.00 H new ATOM 0 HG21 VAL A 289 14.671 3.109 -3.248 1.00 0.00 H new ATOM 0 HG22 VAL A 289 13.114 3.705 -2.623 1.00 0.00 H new ATOM 0 HG23 VAL A 289 14.551 3.695 -1.572 1.00 0.00 H new ATOM 369 N GLU A 290 13.498 0.333 1.098 1.00 0.00 N ATOM 370 CA GLU A 290 13.476 -0.948 1.847 1.00 0.00 C ATOM 371 C GLU A 290 12.031 -1.313 2.186 1.00 0.00 C ATOM 372 O GLU A 290 11.485 -2.275 1.684 1.00 0.00 O ATOM 373 CB GLU A 290 14.274 -0.673 3.120 1.00 0.00 C ATOM 374 CG GLU A 290 14.707 -1.999 3.749 1.00 0.00 C ATOM 375 CD GLU A 290 15.362 -1.731 5.105 1.00 0.00 C ATOM 376 OE1 GLU A 290 14.692 -1.187 5.967 1.00 0.00 O ATOM 377 OE2 GLU A 290 16.522 -2.075 5.259 1.00 0.00 O ATOM 0 H GLU A 290 14.144 1.037 1.456 1.00 0.00 H new ATOM 0 HA GLU A 290 13.897 -1.778 1.279 1.00 0.00 H new ATOM 0 HB2 GLU A 290 15.149 -0.065 2.889 1.00 0.00 H new ATOM 0 HB3 GLU A 290 13.668 -0.104 3.826 1.00 0.00 H new ATOM 0 HG2 GLU A 290 13.844 -2.654 3.873 1.00 0.00 H new ATOM 0 HG3 GLU A 290 15.406 -2.515 3.091 1.00 0.00 H new ATOM 384 N THR A 291 11.407 -0.540 3.031 1.00 0.00 N ATOM 385 CA THR A 291 9.996 -0.823 3.402 1.00 0.00 C ATOM 386 C THR A 291 9.142 -0.960 2.139 1.00 0.00 C ATOM 387 O THR A 291 8.352 -1.874 2.006 1.00 0.00 O ATOM 388 CB THR A 291 9.552 0.389 4.224 1.00 0.00 C ATOM 389 OG1 THR A 291 10.134 0.320 5.518 1.00 0.00 O ATOM 390 CG2 THR A 291 8.027 0.393 4.347 1.00 0.00 C ATOM 0 H THR A 291 11.817 0.278 3.481 1.00 0.00 H new ATOM 0 HA THR A 291 9.890 -1.752 3.962 1.00 0.00 H new ATOM 0 HB THR A 291 9.876 1.304 3.728 1.00 0.00 H new ATOM 0 HG1 THR A 291 9.852 1.096 6.045 1.00 0.00 H new ATOM 0 HG21 THR A 291 7.711 1.256 4.933 1.00 0.00 H new ATOM 0 HG22 THR A 291 7.582 0.446 3.353 1.00 0.00 H new ATOM 0 HG23 THR A 291 7.700 -0.521 4.843 1.00 0.00 H new ATOM 398 N TYR A 292 9.298 -0.056 1.209 1.00 0.00 N ATOM 399 CA TYR A 292 8.500 -0.130 -0.049 1.00 0.00 C ATOM 400 C TYR A 292 8.447 -1.575 -0.551 1.00 0.00 C ATOM 401 O TYR A 292 7.397 -2.182 -0.614 1.00 0.00 O ATOM 402 CB TYR A 292 9.251 0.760 -1.040 1.00 0.00 C ATOM 403 CG TYR A 292 8.531 0.772 -2.367 1.00 0.00 C ATOM 404 CD1 TYR A 292 7.141 0.617 -2.415 1.00 0.00 C ATOM 405 CD2 TYR A 292 9.257 0.945 -3.552 1.00 0.00 C ATOM 406 CE1 TYR A 292 6.477 0.634 -3.648 1.00 0.00 C ATOM 407 CE2 TYR A 292 8.594 0.962 -4.784 1.00 0.00 C ATOM 408 CZ TYR A 292 7.204 0.806 -4.833 1.00 0.00 C ATOM 409 OH TYR A 292 6.549 0.823 -6.048 1.00 0.00 O ATOM 0 H TYR A 292 9.944 0.731 1.266 1.00 0.00 H new ATOM 0 HA TYR A 292 7.469 0.195 0.089 1.00 0.00 H new ATOM 0 HB2 TYR A 292 9.325 1.774 -0.647 1.00 0.00 H new ATOM 0 HB3 TYR A 292 10.269 0.394 -1.172 1.00 0.00 H new ATOM 0 HD1 TYR A 292 6.580 0.484 -1.501 1.00 0.00 H new ATOM 0 HD2 TYR A 292 10.330 1.065 -3.515 1.00 0.00 H new ATOM 0 HE1 TYR A 292 5.404 0.514 -3.685 1.00 0.00 H new ATOM 0 HE2 TYR A 292 9.155 1.096 -5.697 1.00 0.00 H new ATOM 0 HH TYR A 292 7.200 0.953 -6.769 1.00 0.00 H new ATOM 419 N ARG A 293 9.573 -2.131 -0.908 1.00 0.00 N ATOM 420 CA ARG A 293 9.586 -3.535 -1.403 1.00 0.00 C ATOM 421 C ARG A 293 8.680 -4.408 -0.532 1.00 0.00 C ATOM 422 O ARG A 293 7.623 -4.836 -0.952 1.00 0.00 O ATOM 423 CB ARG A 293 11.043 -3.984 -1.287 1.00 0.00 C ATOM 424 CG ARG A 293 11.225 -5.319 -2.011 1.00 0.00 C ATOM 425 CD ARG A 293 12.567 -5.323 -2.745 1.00 0.00 C ATOM 426 NE ARG A 293 13.204 -6.617 -2.374 1.00 0.00 N ATOM 427 CZ ARG A 293 14.243 -7.050 -3.036 1.00 0.00 C ATOM 428 NH1 ARG A 293 14.728 -6.351 -4.027 1.00 0.00 N ATOM 429 NH2 ARG A 293 14.796 -8.185 -2.707 1.00 0.00 N ATOM 0 H ARG A 293 10.484 -1.673 -0.878 1.00 0.00 H new ATOM 0 HA ARG A 293 9.218 -3.618 -2.426 1.00 0.00 H new ATOM 0 HB2 ARG A 293 11.702 -3.231 -1.719 1.00 0.00 H new ATOM 0 HB3 ARG A 293 11.321 -4.086 -0.238 1.00 0.00 H new ATOM 0 HG2 ARG A 293 11.187 -6.141 -1.296 1.00 0.00 H new ATOM 0 HG3 ARG A 293 10.411 -5.475 -2.719 1.00 0.00 H new ATOM 0 HD2 ARG A 293 12.428 -5.246 -3.823 1.00 0.00 H new ATOM 0 HD3 ARG A 293 13.185 -4.478 -2.443 1.00 0.00 H new ATOM 0 HE ARG A 293 12.828 -7.166 -1.601 1.00 0.00 H new ATOM 0 HH11 ARG A 293 14.295 -5.464 -4.286 1.00 0.00 H new ATOM 0 HH12 ARG A 293 15.540 -6.692 -4.542 1.00 0.00 H new ATOM 0 HH21 ARG A 293 14.417 -8.732 -1.934 1.00 0.00 H new ATOM 0 HH22 ARG A 293 15.608 -8.525 -3.223 1.00 0.00 H new ATOM 443 N LYS A 294 9.083 -4.674 0.682 1.00 0.00 N ATOM 444 CA LYS A 294 8.241 -5.516 1.577 1.00 0.00 C ATOM 445 C LYS A 294 6.774 -5.096 1.462 1.00 0.00 C ATOM 446 O LYS A 294 5.921 -5.876 1.087 1.00 0.00 O ATOM 447 CB LYS A 294 8.767 -5.246 2.987 1.00 0.00 C ATOM 448 CG LYS A 294 9.789 -6.320 3.366 1.00 0.00 C ATOM 449 CD LYS A 294 9.202 -7.224 4.452 1.00 0.00 C ATOM 450 CE LYS A 294 8.059 -8.055 3.864 1.00 0.00 C ATOM 451 NZ LYS A 294 8.702 -8.918 2.834 1.00 0.00 N ATOM 0 H LYS A 294 9.958 -4.345 1.091 1.00 0.00 H new ATOM 0 HA LYS A 294 8.292 -6.574 1.321 1.00 0.00 H new ATOM 0 HB2 LYS A 294 9.227 -4.259 3.032 1.00 0.00 H new ATOM 0 HB3 LYS A 294 7.943 -5.246 3.700 1.00 0.00 H new ATOM 0 HG2 LYS A 294 10.053 -6.911 2.489 1.00 0.00 H new ATOM 0 HG3 LYS A 294 10.707 -5.853 3.724 1.00 0.00 H new ATOM 0 HD2 LYS A 294 9.975 -7.881 4.850 1.00 0.00 H new ATOM 0 HD3 LYS A 294 8.837 -6.621 5.283 1.00 0.00 H new ATOM 0 HE2 LYS A 294 7.571 -8.654 4.632 1.00 0.00 H new ATOM 0 HE3 LYS A 294 7.293 -7.417 3.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 294 8.424 -9.908 2.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 294 8.395 -8.616 1.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 294 9.736 -8.833 2.906 1.00 0.00 H new ATOM 465 N LEU A 295 6.477 -3.866 1.782 1.00 0.00 N ATOM 466 CA LEU A 295 5.070 -3.389 1.692 1.00 0.00 C ATOM 467 C LEU A 295 4.425 -3.899 0.402 1.00 0.00 C ATOM 468 O LEU A 295 3.410 -4.566 0.426 1.00 0.00 O ATOM 469 CB LEU A 295 5.170 -1.864 1.677 1.00 0.00 C ATOM 470 CG LEU A 295 5.225 -1.343 3.113 1.00 0.00 C ATOM 471 CD1 LEU A 295 5.340 0.183 3.100 1.00 0.00 C ATOM 472 CD2 LEU A 295 3.948 -1.751 3.851 1.00 0.00 C ATOM 0 H LEU A 295 7.151 -3.170 2.102 1.00 0.00 H new ATOM 0 HA LEU A 295 4.456 -3.747 2.518 1.00 0.00 H new ATOM 0 HB2 LEU A 295 6.061 -1.553 1.131 1.00 0.00 H new ATOM 0 HB3 LEU A 295 4.312 -1.438 1.157 1.00 0.00 H new ATOM 0 HG LEU A 295 6.091 -1.767 3.620 1.00 0.00 H new ATOM 0 HD11 LEU A 295 5.379 0.554 4.124 1.00 0.00 H new ATOM 0 HD12 LEU A 295 6.249 0.475 2.573 1.00 0.00 H new ATOM 0 HD13 LEU A 295 4.474 0.609 2.593 1.00 0.00 H new ATOM 0 HD21 LEU A 295 3.986 -1.380 4.875 1.00 0.00 H new ATOM 0 HD22 LEU A 295 3.082 -1.326 3.343 1.00 0.00 H new ATOM 0 HD23 LEU A 295 3.865 -2.838 3.861 1.00 0.00 H new ATOM 484 N LYS A 296 5.010 -3.592 -0.725 1.00 0.00 N ATOM 485 CA LYS A 296 4.436 -4.061 -2.016 1.00 0.00 C ATOM 486 C LYS A 296 3.975 -5.514 -1.888 1.00 0.00 C ATOM 487 O LYS A 296 2.807 -5.819 -2.019 1.00 0.00 O ATOM 488 CB LYS A 296 5.580 -3.946 -3.024 1.00 0.00 C ATOM 489 CG LYS A 296 5.099 -4.417 -4.398 1.00 0.00 C ATOM 490 CD LYS A 296 4.449 -3.248 -5.140 1.00 0.00 C ATOM 491 CE LYS A 296 4.288 -3.607 -6.619 1.00 0.00 C ATOM 492 NZ LYS A 296 3.056 -4.442 -6.679 1.00 0.00 N ATOM 0 H LYS A 296 5.861 -3.036 -0.806 1.00 0.00 H new ATOM 0 HA LYS A 296 3.567 -3.477 -2.320 1.00 0.00 H new ATOM 0 HB2 LYS A 296 5.925 -2.914 -3.082 1.00 0.00 H new ATOM 0 HB3 LYS A 296 6.428 -4.548 -2.698 1.00 0.00 H new ATOM 0 HG2 LYS A 296 5.938 -4.806 -4.975 1.00 0.00 H new ATOM 0 HG3 LYS A 296 4.384 -5.232 -4.285 1.00 0.00 H new ATOM 0 HD2 LYS A 296 3.477 -3.021 -4.702 1.00 0.00 H new ATOM 0 HD3 LYS A 296 5.062 -2.352 -5.037 1.00 0.00 H new ATOM 0 HE2 LYS A 296 4.189 -2.713 -7.234 1.00 0.00 H new ATOM 0 HE3 LYS A 296 5.155 -4.155 -6.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 296 2.878 -4.728 -7.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 296 3.182 -5.289 -6.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 296 2.247 -3.892 -6.327 1.00 0.00 H new ATOM 506 N ALA A 297 4.886 -6.413 -1.628 1.00 0.00 N ATOM 507 CA ALA A 297 4.502 -7.844 -1.487 1.00 0.00 C ATOM 508 C ALA A 297 3.221 -7.961 -0.659 1.00 0.00 C ATOM 509 O ALA A 297 2.176 -8.326 -1.162 1.00 0.00 O ATOM 510 CB ALA A 297 5.675 -8.499 -0.757 1.00 0.00 C ATOM 0 H ALA A 297 5.880 -6.216 -1.507 1.00 0.00 H new ATOM 0 HA ALA A 297 4.307 -8.319 -2.448 1.00 0.00 H new ATOM 0 HB1 ALA A 297 5.468 -9.560 -0.614 1.00 0.00 H new ATOM 0 HB2 ALA A 297 6.583 -8.383 -1.349 1.00 0.00 H new ATOM 0 HB3 ALA A 297 5.812 -8.022 0.214 1.00 0.00 H new ATOM 516 N LYS A 298 3.291 -7.651 0.607 1.00 0.00 N ATOM 517 CA LYS A 298 2.077 -7.741 1.463 1.00 0.00 C ATOM 518 C LYS A 298 0.878 -7.125 0.737 1.00 0.00 C ATOM 519 O LYS A 298 -0.145 -7.756 0.559 1.00 0.00 O ATOM 520 CB LYS A 298 2.415 -6.939 2.720 1.00 0.00 C ATOM 521 CG LYS A 298 2.620 -7.895 3.897 1.00 0.00 C ATOM 522 CD LYS A 298 1.485 -7.714 4.906 1.00 0.00 C ATOM 523 CE LYS A 298 1.857 -6.615 5.904 1.00 0.00 C ATOM 524 NZ LYS A 298 0.591 -6.303 6.624 1.00 0.00 N ATOM 0 H LYS A 298 4.137 -7.339 1.084 1.00 0.00 H new ATOM 0 HA LYS A 298 1.812 -8.771 1.700 1.00 0.00 H new ATOM 0 HB2 LYS A 298 3.317 -6.349 2.556 1.00 0.00 H new ATOM 0 HB3 LYS A 298 1.611 -6.237 2.944 1.00 0.00 H new ATOM 0 HG2 LYS A 298 2.644 -8.925 3.542 1.00 0.00 H new ATOM 0 HG3 LYS A 298 3.580 -7.700 4.375 1.00 0.00 H new ATOM 0 HD2 LYS A 298 0.562 -7.452 4.388 1.00 0.00 H new ATOM 0 HD3 LYS A 298 1.300 -8.650 5.433 1.00 0.00 H new ATOM 0 HE2 LYS A 298 2.630 -6.954 6.594 1.00 0.00 H new ATOM 0 HE3 LYS A 298 2.248 -5.735 5.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 298 0.766 -5.556 7.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 298 -0.124 -5.977 5.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 298 0.246 -7.158 7.106 1.00 0.00 H new ATOM 538 N LEU A 299 0.997 -5.895 0.318 1.00 0.00 N ATOM 539 CA LEU A 299 -0.131 -5.236 -0.396 1.00 0.00 C ATOM 540 C LEU A 299 -0.755 -6.202 -1.407 1.00 0.00 C ATOM 541 O LEU A 299 -1.937 -6.151 -1.681 1.00 0.00 O ATOM 542 CB LEU A 299 0.501 -4.042 -1.115 1.00 0.00 C ATOM 543 CG LEU A 299 -0.569 -2.983 -1.386 1.00 0.00 C ATOM 544 CD1 LEU A 299 -0.259 -1.723 -0.576 1.00 0.00 C ATOM 545 CD2 LEU A 299 -0.578 -2.639 -2.877 1.00 0.00 C ATOM 0 H LEU A 299 1.829 -5.317 0.440 1.00 0.00 H new ATOM 0 HA LEU A 299 -0.927 -4.930 0.283 1.00 0.00 H new ATOM 0 HB2 LEU A 299 1.300 -3.619 -0.506 1.00 0.00 H new ATOM 0 HB3 LEU A 299 0.952 -4.366 -2.053 1.00 0.00 H new ATOM 0 HG LEU A 299 -1.545 -3.371 -1.094 1.00 0.00 H new ATOM 0 HD11 LEU A 299 -1.022 -0.969 -0.770 1.00 0.00 H new ATOM 0 HD12 LEU A 299 -0.251 -1.966 0.486 1.00 0.00 H new ATOM 0 HD13 LEU A 299 0.717 -1.335 -0.867 1.00 0.00 H new ATOM 0 HD21 LEU A 299 -1.340 -1.884 -3.072 1.00 0.00 H new ATOM 0 HD22 LEU A 299 0.399 -2.252 -3.167 1.00 0.00 H new ATOM 0 HD23 LEU A 299 -0.799 -3.536 -3.456 1.00 0.00 H new