USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 137 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 16 SER OG : rot -35:sc= 1.17 USER MOD Set 1.2: A 23 LYS NZ :NH3+ 146:sc= 1.16 (180deg=0.196) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 216 N SER A 16 -2.062 1.703 -1.423 1.00 0.00 N ATOM 217 CA SER A 16 -0.830 0.850 -1.301 1.00 0.00 C ATOM 218 C SER A 16 -0.871 -0.704 -1.021 1.00 0.00 C ATOM 219 O SER A 16 0.025 -1.227 -0.348 1.00 0.00 O ATOM 220 CB SER A 16 -0.038 1.608 -0.188 1.00 0.00 C ATOM 221 OG SER A 16 1.256 1.038 0.003 1.00 0.00 O ATOM 0 HA SER A 16 -0.410 0.765 -2.303 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.061 2.659 -0.460 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.596 1.572 0.748 1.00 0.00 H new ATOM 0 HG SER A 16 1.209 0.068 -0.128 1.00 0.00 H new ATOM 227 N ALA A 17 -1.738 -1.477 -1.692 1.00 0.00 N ATOM 228 CA ALA A 17 -1.584 -2.955 -1.796 1.00 0.00 C ATOM 229 C ALA A 17 -0.481 -3.337 -2.840 1.00 0.00 C ATOM 230 O ALA A 17 -0.295 -2.635 -3.840 1.00 0.00 O ATOM 231 CB ALA A 17 -2.962 -3.516 -2.187 1.00 0.00 C ATOM 0 H ALA A 17 -2.559 -1.112 -2.175 1.00 0.00 H new ATOM 0 HA ALA A 17 -1.256 -3.382 -0.848 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -2.901 -4.601 -2.276 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.692 -3.255 -1.421 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -3.271 -3.090 -3.142 1.00 0.00 H new ATOM 237 N PHE A 18 0.328 -4.382 -2.554 1.00 0.00 N ATOM 238 CA PHE A 18 1.665 -4.647 -3.208 1.00 0.00 C ATOM 239 C PHE A 18 2.768 -3.590 -2.823 1.00 0.00 C ATOM 240 O PHE A 18 3.872 -3.986 -2.435 1.00 0.00 O ATOM 241 CB PHE A 18 1.514 -4.801 -4.759 1.00 0.00 C ATOM 242 CG PHE A 18 2.726 -5.412 -5.482 1.00 0.00 C ATOM 243 CD1 PHE A 18 2.986 -6.783 -5.390 1.00 0.00 C ATOM 244 CD2 PHE A 18 3.574 -4.603 -6.246 1.00 0.00 C ATOM 245 CE1 PHE A 18 4.079 -7.338 -6.052 1.00 0.00 C ATOM 246 CE2 PHE A 18 4.665 -5.159 -6.910 1.00 0.00 C ATOM 247 CZ PHE A 18 4.917 -6.526 -6.812 1.00 0.00 C ATOM 0 H PHE A 18 0.083 -5.084 -1.856 1.00 0.00 H new ATOM 0 HA PHE A 18 2.022 -5.597 -2.810 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.641 -5.421 -4.962 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.314 -3.819 -5.187 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.336 -7.415 -4.803 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.382 -3.543 -6.321 1.00 0.00 H new ATOM 0 HE1 PHE A 18 4.276 -8.397 -5.976 1.00 0.00 H new ATOM 0 HE2 PHE A 18 5.315 -4.531 -7.501 1.00 0.00 H new ATOM 0 HZ PHE A 18 5.764 -6.956 -7.326 1.00 0.00 H new ATOM 257 N LEU A 19 2.482 -2.278 -2.878 1.00 0.00 N ATOM 258 CA LEU A 19 3.391 -1.206 -2.375 1.00 0.00 C ATOM 259 C LEU A 19 3.691 -1.228 -0.830 1.00 0.00 C ATOM 260 O LEU A 19 4.714 -0.673 -0.428 1.00 0.00 O ATOM 261 CB LEU A 19 2.743 0.148 -2.805 1.00 0.00 C ATOM 262 CG LEU A 19 3.131 0.754 -4.182 1.00 0.00 C ATOM 263 CD1 LEU A 19 4.582 1.267 -4.205 1.00 0.00 C ATOM 264 CD2 LEU A 19 2.861 -0.179 -5.377 1.00 0.00 C ATOM 0 H LEU A 19 1.613 -1.918 -3.272 1.00 0.00 H new ATOM 0 HA LEU A 19 4.377 -1.366 -2.812 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.661 0.015 -2.795 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.981 0.887 -2.039 1.00 0.00 H new ATOM 0 HG LEU A 19 2.464 1.607 -4.305 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.806 1.681 -5.188 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.706 2.041 -3.448 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.263 0.442 -3.995 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.159 0.317 -6.301 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.435 -1.098 -5.258 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.798 -0.418 -5.419 1.00 0.00 H new ATOM 276 N GLU A 20 2.874 -1.849 0.043 1.00 0.00 N ATOM 277 CA GLU A 20 3.270 -2.215 1.428 1.00 0.00 C ATOM 278 C GLU A 20 4.246 -3.432 1.549 1.00 0.00 C ATOM 279 O GLU A 20 5.133 -3.394 2.409 1.00 0.00 O ATOM 280 CB GLU A 20 1.964 -2.496 2.239 1.00 0.00 C ATOM 281 CG GLU A 20 1.186 -1.270 2.780 1.00 0.00 C ATOM 282 CD GLU A 20 1.941 -0.416 3.794 1.00 0.00 C ATOM 283 OE1 GLU A 20 2.608 0.568 3.485 1.00 0.00 O ATOM 284 OE2 GLU A 20 1.800 -0.873 5.070 1.00 0.00 O ATOM 0 H GLU A 20 1.917 -2.114 -0.188 1.00 0.00 H new ATOM 0 HA GLU A 20 3.836 -1.373 1.825 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.289 -3.070 1.604 1.00 0.00 H new ATOM 0 HB3 GLU A 20 2.223 -3.132 3.086 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.903 -0.639 1.937 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.262 -1.621 3.241 1.00 0.00 H new ATOM 292 N ARG A 21 4.123 -4.492 0.726 1.00 0.00 N ATOM 293 CA ARG A 21 5.178 -5.527 0.559 1.00 0.00 C ATOM 294 C ARG A 21 6.547 -4.970 0.033 1.00 0.00 C ATOM 295 O ARG A 21 7.594 -5.377 0.544 1.00 0.00 O ATOM 296 CB ARG A 21 4.632 -6.639 -0.383 1.00 0.00 C ATOM 297 CG ARG A 21 3.464 -7.487 0.187 1.00 0.00 C ATOM 298 CD ARG A 21 3.866 -8.444 1.332 1.00 0.00 C ATOM 299 NE ARG A 21 2.652 -9.009 1.984 1.00 0.00 N ATOM 300 CZ ARG A 21 2.095 -8.571 3.118 1.00 0.00 C ATOM 301 NH1 ARG A 21 2.563 -7.578 3.835 1.00 0.00 N ATOM 302 NH2 ARG A 21 1.017 -9.166 3.540 1.00 0.00 N ATOM 0 H ARG A 21 3.294 -4.660 0.157 1.00 0.00 H new ATOM 0 HA ARG A 21 5.402 -5.928 1.547 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.300 -6.173 -1.311 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.453 -7.309 -0.638 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.686 -6.814 0.549 1.00 0.00 H new ATOM 0 HG3 ARG A 21 3.028 -8.072 -0.623 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.485 -9.251 0.940 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.467 -7.909 2.068 1.00 0.00 H new ATOM 0 HE ARG A 21 2.205 -9.802 1.524 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.405 -7.086 3.537 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.085 -7.298 4.691 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.622 -9.942 3.009 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.567 -8.856 4.402 1.00 0.00 H new ATOM 316 N LEU A 22 6.549 -4.001 -0.901 1.00 0.00 N ATOM 317 CA LEU A 22 7.745 -3.214 -1.262 1.00 0.00 C ATOM 318 C LEU A 22 8.242 -2.247 -0.128 1.00 0.00 C ATOM 319 O LEU A 22 9.457 -2.112 0.022 1.00 0.00 O ATOM 320 CB LEU A 22 7.428 -2.411 -2.560 1.00 0.00 C ATOM 321 CG LEU A 22 7.130 -3.221 -3.855 1.00 0.00 C ATOM 322 CD1 LEU A 22 6.695 -2.282 -4.992 1.00 0.00 C ATOM 323 CD2 LEU A 22 8.335 -4.055 -4.325 1.00 0.00 C ATOM 0 H LEU A 22 5.717 -3.740 -1.430 1.00 0.00 H new ATOM 0 HA LEU A 22 8.564 -3.916 -1.419 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.568 -1.772 -2.358 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.273 -1.753 -2.763 1.00 0.00 H new ATOM 0 HG LEU A 22 6.322 -3.909 -3.606 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.491 -2.867 -5.889 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.794 -1.745 -4.696 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.492 -1.567 -5.198 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.070 -4.599 -5.232 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.177 -3.394 -4.532 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.613 -4.764 -3.545 1.00 0.00 H new ATOM 335 N LYS A 23 7.368 -1.585 0.669 1.00 0.00 N ATOM 336 CA LYS A 23 7.818 -0.611 1.718 1.00 0.00 C ATOM 337 C LYS A 23 8.465 -1.276 2.985 1.00 0.00 C ATOM 338 O LYS A 23 9.466 -0.757 3.485 1.00 0.00 O ATOM 339 CB LYS A 23 6.568 0.241 2.058 1.00 0.00 C ATOM 340 CG LYS A 23 6.823 1.568 2.804 1.00 0.00 C ATOM 341 CD LYS A 23 5.548 2.399 3.100 1.00 0.00 C ATOM 342 CE LYS A 23 4.739 2.932 1.890 1.00 0.00 C ATOM 343 NZ LYS A 23 3.794 1.908 1.359 1.00 0.00 N ATOM 0 H LYS A 23 6.356 -1.699 0.614 1.00 0.00 H new ATOM 0 HA LYS A 23 8.633 0.003 1.334 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.046 0.467 1.128 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.895 -0.367 2.663 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.325 1.349 3.747 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.508 2.176 2.213 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.881 1.786 3.706 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.839 3.253 3.712 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.182 3.820 2.188 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.425 3.237 1.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.935 2.377 1.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.247 1.388 0.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.540 1.243 2.118 1.00 0.00 H new ATOM 357 N GLU A 24 7.947 -2.421 3.477 1.00 0.00 N ATOM 358 CA GLU A 24 8.636 -3.267 4.486 1.00 0.00 C ATOM 359 C GLU A 24 9.987 -3.907 3.984 1.00 0.00 C ATOM 360 O GLU A 24 10.953 -3.938 4.751 1.00 0.00 O ATOM 361 CB GLU A 24 7.603 -4.330 4.975 1.00 0.00 C ATOM 362 CG GLU A 24 7.173 -5.453 3.992 1.00 0.00 C ATOM 363 CD GLU A 24 5.867 -6.159 4.348 1.00 0.00 C ATOM 364 OE1 GLU A 24 5.806 -7.285 4.832 1.00 0.00 O ATOM 365 OE2 GLU A 24 4.771 -5.419 4.002 1.00 0.00 O ATOM 0 H GLU A 24 7.040 -2.789 3.189 1.00 0.00 H new ATOM 0 HA GLU A 24 8.962 -2.639 5.315 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.015 -4.808 5.864 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.703 -3.799 5.286 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.076 -5.024 2.995 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.969 -6.197 3.943 1.00 0.00 H new ATOM 373 N ALA A 25 10.085 -4.353 2.711 1.00 0.00 N ATOM 374 CA ALA A 25 11.360 -4.725 2.055 1.00 0.00 C ATOM 375 C ALA A 25 12.392 -3.549 1.912 1.00 0.00 C ATOM 376 O ALA A 25 13.549 -3.716 2.307 1.00 0.00 O ATOM 377 CB ALA A 25 10.975 -5.313 0.684 1.00 0.00 C ATOM 0 H ALA A 25 9.273 -4.466 2.104 1.00 0.00 H new ATOM 0 HA ALA A 25 11.888 -5.444 2.681 1.00 0.00 H new ATOM 0 HB1 ALA A 25 11.877 -5.608 0.148 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.337 -6.185 0.828 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.438 -4.562 0.104 1.00 0.00 H new ATOM 383 N TYR A 26 11.989 -2.349 1.438 1.00 0.00 N ATOM 384 CA TYR A 26 12.829 -1.120 1.488 1.00 0.00 C ATOM 385 C TYR A 26 13.276 -0.651 2.917 1.00 0.00 C ATOM 386 O TYR A 26 14.361 -0.074 3.025 1.00 0.00 O ATOM 387 CB TYR A 26 12.054 0.017 0.752 1.00 0.00 C ATOM 388 CG TYR A 26 12.527 0.221 -0.697 1.00 0.00 C ATOM 389 CD1 TYR A 26 11.960 -0.507 -1.749 1.00 0.00 C ATOM 390 CD2 TYR A 26 13.570 1.115 -0.966 1.00 0.00 C ATOM 391 CE1 TYR A 26 12.427 -0.337 -3.051 1.00 0.00 C ATOM 392 CE2 TYR A 26 14.033 1.286 -2.269 1.00 0.00 C ATOM 393 CZ TYR A 26 13.459 0.560 -3.309 1.00 0.00 C ATOM 394 OH TYR A 26 13.905 0.726 -4.592 1.00 0.00 O ATOM 0 H TYR A 26 11.075 -2.200 1.010 1.00 0.00 H new ATOM 0 HA TYR A 26 13.770 -1.366 0.996 1.00 0.00 H new ATOM 0 HB2 TYR A 26 10.989 -0.217 0.752 1.00 0.00 H new ATOM 0 HB3 TYR A 26 12.176 0.949 1.304 1.00 0.00 H new ATOM 0 HD1 TYR A 26 11.158 -1.203 -1.551 1.00 0.00 H new ATOM 0 HD2 TYR A 26 14.018 1.675 -0.159 1.00 0.00 H new ATOM 0 HE1 TYR A 26 11.988 -0.902 -3.860 1.00 0.00 H new ATOM 0 HE2 TYR A 26 14.835 1.980 -2.472 1.00 0.00 H new ATOM 0 HH TYR A 26 14.628 1.388 -4.604 1.00 0.00 H new ATOM 404 N ARG A 27 12.522 -0.927 3.998 1.00 0.00 N ATOM 405 CA ARG A 27 13.042 -0.794 5.390 1.00 0.00 C ATOM 406 C ARG A 27 13.991 -1.952 5.887 1.00 0.00 C ATOM 407 O ARG A 27 14.548 -1.821 6.978 1.00 0.00 O ATOM 408 CB ARG A 27 11.792 -0.640 6.312 1.00 0.00 C ATOM 409 CG ARG A 27 11.996 0.331 7.510 1.00 0.00 C ATOM 410 CD ARG A 27 11.716 1.822 7.206 1.00 0.00 C ATOM 411 NE ARG A 27 12.733 2.407 6.289 1.00 0.00 N ATOM 412 CZ ARG A 27 12.579 3.494 5.539 1.00 0.00 C ATOM 413 NH1 ARG A 27 11.521 4.264 5.579 1.00 0.00 N ATOM 414 NH2 ARG A 27 13.545 3.808 4.727 1.00 0.00 N ATOM 0 H ARG A 27 11.554 -1.243 3.944 1.00 0.00 H new ATOM 0 HA ARG A 27 13.699 0.075 5.423 1.00 0.00 H new ATOM 0 HB2 ARG A 27 10.954 -0.287 5.712 1.00 0.00 H new ATOM 0 HB3 ARG A 27 11.516 -1.622 6.698 1.00 0.00 H new ATOM 0 HG2 ARG A 27 11.347 0.015 8.327 1.00 0.00 H new ATOM 0 HG3 ARG A 27 13.023 0.236 7.863 1.00 0.00 H new ATOM 0 HD2 ARG A 27 10.726 1.921 6.760 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.703 2.386 8.139 1.00 0.00 H new ATOM 0 HE ARG A 27 13.632 1.929 6.231 1.00 0.00 H new ATOM 0 HH11 ARG A 27 10.753 4.043 6.213 1.00 0.00 H new ATOM 0 HH12 ARG A 27 11.465 5.085 4.976 1.00 0.00 H new ATOM 0 HH21 ARG A 27 14.383 3.228 4.682 1.00 0.00 H new ATOM 0 HH22 ARG A 27 13.465 4.635 4.135 1.00 0.00 H new ATOM 428 N ARG A 28 14.246 -3.037 5.124 1.00 0.00 N ATOM 429 CA ARG A 28 15.498 -3.824 5.227 1.00 0.00 C ATOM 430 C ARG A 28 16.693 -3.145 4.471 1.00 0.00 C ATOM 431 O ARG A 28 17.791 -3.074 5.024 1.00 0.00 O ATOM 432 CB ARG A 28 15.275 -5.266 4.670 1.00 0.00 C ATOM 433 CG ARG A 28 14.101 -6.096 5.249 1.00 0.00 C ATOM 434 CD ARG A 28 14.212 -6.403 6.757 1.00 0.00 C ATOM 435 NE ARG A 28 12.915 -6.901 7.298 1.00 0.00 N ATOM 436 CZ ARG A 28 11.910 -6.127 7.722 1.00 0.00 C ATOM 437 NH1 ARG A 28 11.922 -4.818 7.651 1.00 0.00 N ATOM 438 NH2 ARG A 28 10.858 -6.705 8.225 1.00 0.00 N ATOM 0 H ARG A 28 13.595 -3.392 4.423 1.00 0.00 H new ATOM 0 HA ARG A 28 15.761 -3.871 6.284 1.00 0.00 H new ATOM 0 HB2 ARG A 28 15.130 -5.189 3.592 1.00 0.00 H new ATOM 0 HB3 ARG A 28 16.194 -5.831 4.829 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.170 -5.558 5.069 1.00 0.00 H new ATOM 0 HG3 ARG A 28 14.036 -7.038 4.704 1.00 0.00 H new ATOM 0 HD2 ARG A 28 14.990 -7.148 6.924 1.00 0.00 H new ATOM 0 HD3 ARG A 28 14.512 -5.503 7.294 1.00 0.00 H new ATOM 0 HE ARG A 28 12.784 -7.911 7.349 1.00 0.00 H new ATOM 0 HH11 ARG A 28 12.729 -4.336 7.255 1.00 0.00 H new ATOM 0 HH12 ARG A 28 11.124 -4.281 7.991 1.00 0.00 H new ATOM 0 HH21 ARG A 28 10.816 -7.722 8.288 1.00 0.00 H new ATOM 0 HH22 ARG A 28 10.076 -6.141 8.557 1.00 0.00 H new ATOM 452 N TYR A 29 16.490 -2.653 3.230 1.00 0.00 N ATOM 453 CA TYR A 29 17.563 -2.025 2.398 1.00 0.00 C ATOM 454 C TYR A 29 18.072 -0.654 2.979 1.00 0.00 C ATOM 455 O TYR A 29 19.281 -0.455 3.096 1.00 0.00 O ATOM 456 CB TYR A 29 17.026 -1.827 0.937 1.00 0.00 C ATOM 457 CG TYR A 29 16.287 -2.960 0.175 1.00 0.00 C ATOM 458 CD1 TYR A 29 16.453 -4.319 0.477 1.00 0.00 C ATOM 459 CD2 TYR A 29 15.346 -2.595 -0.796 1.00 0.00 C ATOM 460 CE1 TYR A 29 15.642 -5.280 -0.121 1.00 0.00 C ATOM 461 CE2 TYR A 29 14.535 -3.556 -1.394 1.00 0.00 C ATOM 462 CZ TYR A 29 14.683 -4.898 -1.055 1.00 0.00 C ATOM 463 OH TYR A 29 13.874 -5.842 -1.625 1.00 0.00 O ATOM 0 H TYR A 29 15.581 -2.675 2.768 1.00 0.00 H new ATOM 0 HA TYR A 29 18.420 -2.698 2.405 1.00 0.00 H new ATOM 0 HB2 TYR A 29 16.350 -0.972 0.963 1.00 0.00 H new ATOM 0 HB3 TYR A 29 17.880 -1.540 0.324 1.00 0.00 H new ATOM 0 HD1 TYR A 29 17.216 -4.623 1.179 1.00 0.00 H new ATOM 0 HD2 TYR A 29 15.249 -1.559 -1.084 1.00 0.00 H new ATOM 0 HE1 TYR A 29 15.757 -6.322 0.140 1.00 0.00 H new ATOM 0 HE2 TYR A 29 13.792 -3.261 -2.120 1.00 0.00 H new ATOM 0 HH TYR A 29 13.260 -5.409 -2.254 1.00 0.00 H new ATOM 473 N THR A 30 17.169 0.279 3.348 1.00 0.00 N ATOM 474 CA THR A 30 17.513 1.498 4.135 1.00 0.00 C ATOM 475 C THR A 30 16.691 1.456 5.485 1.00 0.00 C ATOM 476 O THR A 30 15.530 1.893 5.510 1.00 0.00 O ATOM 477 CB THR A 30 17.193 2.750 3.292 1.00 0.00 C ATOM 478 OG1 THR A 30 17.905 2.716 2.060 1.00 0.00 O ATOM 479 CG2 THR A 30 17.564 4.086 3.955 1.00 0.00 C ATOM 0 H THR A 30 16.179 0.215 3.112 1.00 0.00 H new ATOM 0 HA THR A 30 18.575 1.534 4.379 1.00 0.00 H new ATOM 0 HB THR A 30 16.111 2.711 3.164 1.00 0.00 H new ATOM 0 HG1 THR A 30 17.690 3.516 1.536 1.00 0.00 H new ATOM 0 HG21 THR A 30 17.302 4.908 3.289 1.00 0.00 H new ATOM 0 HG22 THR A 30 17.018 4.191 4.892 1.00 0.00 H new ATOM 0 HG23 THR A 30 18.635 4.108 4.155 1.00 0.00 H new