USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=4 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 Single : A 16 SER OG : rot -29:sc= 0.0474 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 81:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 216 N SER A 16 -2.026 -0.776 -3.299 1.00 0.00 N ATOM 217 CA SER A 16 -1.676 -0.438 -1.892 1.00 0.00 C ATOM 218 C SER A 16 -1.188 -1.641 -1.003 1.00 0.00 C ATOM 219 O SER A 16 -0.278 -1.440 -0.190 1.00 0.00 O ATOM 220 CB SER A 16 -2.902 0.268 -1.260 1.00 0.00 C ATOM 221 OG SER A 16 -4.093 -0.520 -1.282 1.00 0.00 O ATOM 0 HA SER A 16 -0.804 0.215 -1.926 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.668 0.528 -0.228 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.085 1.202 -1.790 1.00 0.00 H new ATOM 0 HG SER A 16 -4.068 -1.130 -2.049 1.00 0.00 H new ATOM 227 N ALA A 17 -1.695 -2.879 -1.176 1.00 0.00 N ATOM 228 CA ALA A 17 -1.045 -4.100 -0.620 1.00 0.00 C ATOM 229 C ALA A 17 0.345 -4.458 -1.259 1.00 0.00 C ATOM 230 O ALA A 17 1.274 -4.768 -0.509 1.00 0.00 O ATOM 231 CB ALA A 17 -2.066 -5.238 -0.807 1.00 0.00 C ATOM 0 H ALA A 17 -2.552 -3.067 -1.695 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.796 -3.928 0.427 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.650 -6.167 -0.418 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -2.982 -4.997 -0.268 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.289 -5.356 -1.867 1.00 0.00 H new ATOM 237 N PHE A 18 0.525 -4.378 -2.597 1.00 0.00 N ATOM 238 CA PHE A 18 1.859 -4.567 -3.247 1.00 0.00 C ATOM 239 C PHE A 18 2.909 -3.440 -2.927 1.00 0.00 C ATOM 240 O PHE A 18 4.072 -3.753 -2.667 1.00 0.00 O ATOM 241 CB PHE A 18 1.593 -4.708 -4.775 1.00 0.00 C ATOM 242 CG PHE A 18 2.751 -5.360 -5.549 1.00 0.00 C ATOM 243 CD1 PHE A 18 2.832 -6.755 -5.641 1.00 0.00 C ATOM 244 CD2 PHE A 18 3.740 -4.575 -6.152 1.00 0.00 C ATOM 245 CE1 PHE A 18 3.888 -7.354 -6.325 1.00 0.00 C ATOM 246 CE2 PHE A 18 4.795 -5.176 -6.834 1.00 0.00 C ATOM 247 CZ PHE A 18 4.868 -6.564 -6.921 1.00 0.00 C ATOM 0 H PHE A 18 -0.231 -4.184 -3.254 1.00 0.00 H new ATOM 0 HA PHE A 18 2.329 -5.462 -2.839 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.690 -5.300 -4.924 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.399 -3.720 -5.193 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.073 -7.369 -5.180 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.685 -3.498 -6.088 1.00 0.00 H new ATOM 0 HE1 PHE A 18 3.946 -8.430 -6.393 1.00 0.00 H new ATOM 0 HE2 PHE A 18 5.557 -4.565 -7.296 1.00 0.00 H new ATOM 0 HZ PHE A 18 5.686 -7.029 -7.452 1.00 0.00 H new ATOM 257 N LEU A 19 2.515 -2.156 -2.881 1.00 0.00 N ATOM 258 CA LEU A 19 3.328 -1.050 -2.287 1.00 0.00 C ATOM 259 C LEU A 19 3.749 -1.284 -0.792 1.00 0.00 C ATOM 260 O LEU A 19 4.890 -0.978 -0.456 1.00 0.00 O ATOM 261 CB LEU A 19 2.502 0.269 -2.442 1.00 0.00 C ATOM 262 CG LEU A 19 2.851 1.154 -3.670 1.00 0.00 C ATOM 263 CD1 LEU A 19 2.555 0.489 -5.027 1.00 0.00 C ATOM 264 CD2 LEU A 19 2.082 2.485 -3.599 1.00 0.00 C ATOM 0 H LEU A 19 1.619 -1.841 -3.254 1.00 0.00 H new ATOM 0 HA LEU A 19 4.275 -0.997 -2.824 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.445 0.007 -2.497 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.636 0.866 -1.540 1.00 0.00 H new ATOM 0 HG LEU A 19 3.928 1.315 -3.618 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.826 1.171 -5.833 1.00 0.00 H new ATOM 0 HD12 LEU A 19 3.136 -0.429 -5.117 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.493 0.253 -5.093 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.334 3.098 -4.465 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.010 2.286 -3.595 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.356 3.015 -2.687 1.00 0.00 H new ATOM 276 N GLU A 20 2.898 -1.845 0.085 1.00 0.00 N ATOM 277 CA GLU A 20 3.274 -2.242 1.465 1.00 0.00 C ATOM 278 C GLU A 20 4.139 -3.547 1.573 1.00 0.00 C ATOM 279 O GLU A 20 5.025 -3.604 2.434 1.00 0.00 O ATOM 280 CB GLU A 20 1.932 -2.361 2.253 1.00 0.00 C ATOM 281 CG GLU A 20 1.324 -1.071 2.877 1.00 0.00 C ATOM 282 CD GLU A 20 1.551 0.294 2.212 1.00 0.00 C ATOM 283 OE1 GLU A 20 2.274 1.159 2.701 1.00 0.00 O ATOM 284 OE2 GLU A 20 0.866 0.441 1.039 1.00 0.00 O ATOM 0 H GLU A 20 1.922 -2.039 -0.140 1.00 0.00 H new ATOM 0 HA GLU A 20 3.937 -1.486 1.885 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.188 -2.787 1.580 1.00 0.00 H new ATOM 0 HB3 GLU A 20 2.082 -3.080 3.058 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.247 -1.222 2.944 1.00 0.00 H new ATOM 0 HG3 GLU A 20 1.699 -0.999 3.898 1.00 0.00 H new ATOM 292 N ARG A 21 3.954 -4.566 0.709 1.00 0.00 N ATOM 293 CA ARG A 21 4.965 -5.620 0.428 1.00 0.00 C ATOM 294 C ARG A 21 6.383 -5.064 0.014 1.00 0.00 C ATOM 295 O ARG A 21 7.397 -5.541 0.530 1.00 0.00 O ATOM 296 CB ARG A 21 4.327 -6.509 -0.679 1.00 0.00 C ATOM 297 CG ARG A 21 5.124 -7.763 -1.105 1.00 0.00 C ATOM 298 CD ARG A 21 4.477 -8.450 -2.325 1.00 0.00 C ATOM 299 NE ARG A 21 5.306 -9.585 -2.814 1.00 0.00 N ATOM 300 CZ ARG A 21 6.320 -9.495 -3.681 1.00 0.00 C ATOM 301 NH1 ARG A 21 6.736 -8.365 -4.200 1.00 0.00 N ATOM 302 NH2 ARG A 21 6.936 -10.589 -4.026 1.00 0.00 N ATOM 0 H ARG A 21 3.091 -4.686 0.178 1.00 0.00 H new ATOM 0 HA ARG A 21 5.186 -6.185 1.333 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.345 -6.831 -0.333 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.167 -5.891 -1.562 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.149 -7.481 -1.345 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.173 -8.465 -0.273 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.485 -8.812 -2.056 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.345 -7.723 -3.126 1.00 0.00 H new ATOM 0 HE ARG A 21 5.081 -10.513 -2.456 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.279 -7.489 -3.947 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.516 -8.362 -4.857 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.641 -11.485 -3.637 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.713 -10.550 -4.686 1.00 0.00 H new ATOM 316 N LEU A 22 6.453 -4.053 -0.874 1.00 0.00 N ATOM 317 CA LEU A 22 7.693 -3.321 -1.204 1.00 0.00 C ATOM 318 C LEU A 22 8.223 -2.393 -0.055 1.00 0.00 C ATOM 319 O LEU A 22 9.437 -2.348 0.144 1.00 0.00 O ATOM 320 CB LEU A 22 7.421 -2.477 -2.484 1.00 0.00 C ATOM 321 CG LEU A 22 7.162 -3.235 -3.816 1.00 0.00 C ATOM 322 CD1 LEU A 22 6.703 -2.242 -4.899 1.00 0.00 C ATOM 323 CD2 LEU A 22 8.404 -3.996 -4.314 1.00 0.00 C ATOM 0 H LEU A 22 5.639 -3.717 -1.389 1.00 0.00 H new ATOM 0 HA LEU A 22 8.478 -4.061 -1.359 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.557 -1.842 -2.288 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.275 -1.816 -2.636 1.00 0.00 H new ATOM 0 HG LEU A 22 6.383 -3.972 -3.620 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.523 -2.778 -5.831 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.783 -1.753 -4.578 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.478 -1.491 -5.056 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.167 -4.507 -5.247 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.219 -3.292 -4.483 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.706 -4.728 -3.565 1.00 0.00 H new ATOM 335 N LYS A 23 7.367 -1.664 0.696 1.00 0.00 N ATOM 336 CA LYS A 23 7.807 -0.672 1.723 1.00 0.00 C ATOM 337 C LYS A 23 8.482 -1.310 2.986 1.00 0.00 C ATOM 338 O LYS A 23 9.503 -0.800 3.458 1.00 0.00 O ATOM 339 CB LYS A 23 6.529 0.141 2.074 1.00 0.00 C ATOM 340 CG LYS A 23 6.746 1.409 2.930 1.00 0.00 C ATOM 341 CD LYS A 23 5.400 2.109 3.229 1.00 0.00 C ATOM 342 CE LYS A 23 5.500 3.452 3.973 1.00 0.00 C ATOM 343 NZ LYS A 23 5.873 3.261 5.403 1.00 0.00 N ATOM 0 H LYS A 23 6.353 -1.741 0.613 1.00 0.00 H new ATOM 0 HA LYS A 23 8.600 -0.039 1.325 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.042 0.434 1.144 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.838 -0.516 2.602 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.237 1.142 3.866 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.410 2.097 2.407 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.880 2.275 2.286 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.782 1.432 3.819 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.241 4.085 3.485 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.545 3.974 3.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.931 4.187 5.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.153 2.678 5.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.796 2.785 5.460 1.00 0.00 H new ATOM 357 N GLU A 24 7.940 -2.427 3.509 1.00 0.00 N ATOM 358 CA GLU A 24 8.602 -3.258 4.544 1.00 0.00 C ATOM 359 C GLU A 24 9.970 -3.922 4.115 1.00 0.00 C ATOM 360 O GLU A 24 10.848 -4.094 4.969 1.00 0.00 O ATOM 361 CB GLU A 24 7.550 -4.312 5.002 1.00 0.00 C ATOM 362 CG GLU A 24 7.177 -5.458 4.022 1.00 0.00 C ATOM 363 CD GLU A 24 5.937 -6.238 4.443 1.00 0.00 C ATOM 364 OE1 GLU A 24 5.983 -7.269 5.108 1.00 0.00 O ATOM 365 OE2 GLU A 24 4.784 -5.653 4.000 1.00 0.00 O ATOM 0 H GLU A 24 7.027 -2.783 3.227 1.00 0.00 H new ATOM 0 HA GLU A 24 8.912 -2.608 5.362 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.916 -4.768 5.922 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.633 -3.779 5.253 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.013 -5.038 3.030 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.019 -6.145 3.942 1.00 0.00 H new ATOM 373 N ALA A 25 10.152 -4.264 2.823 1.00 0.00 N ATOM 374 CA ALA A 25 11.438 -4.661 2.223 1.00 0.00 C ATOM 375 C ALA A 25 12.424 -3.475 1.916 1.00 0.00 C ATOM 376 O ALA A 25 13.609 -3.610 2.222 1.00 0.00 O ATOM 377 CB ALA A 25 11.046 -5.432 0.948 1.00 0.00 C ATOM 0 H ALA A 25 9.385 -4.271 2.151 1.00 0.00 H new ATOM 0 HA ALA A 25 12.012 -5.261 2.929 1.00 0.00 H new ATOM 0 HB1 ALA A 25 11.947 -5.767 0.434 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.439 -6.296 1.218 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.474 -4.779 0.289 1.00 0.00 H new ATOM 383 N TYR A 26 11.984 -2.310 1.383 1.00 0.00 N ATOM 384 CA TYR A 26 12.817 -1.071 1.262 1.00 0.00 C ATOM 385 C TYR A 26 13.395 -0.529 2.626 1.00 0.00 C ATOM 386 O TYR A 26 14.562 -0.134 2.697 1.00 0.00 O ATOM 387 CB TYR A 26 11.954 0.044 0.589 1.00 0.00 C ATOM 388 CG TYR A 26 11.442 -0.108 -0.865 1.00 0.00 C ATOM 389 CD1 TYR A 26 12.018 -0.980 -1.800 1.00 0.00 C ATOM 390 CD2 TYR A 26 10.369 0.698 -1.266 1.00 0.00 C ATOM 391 CE1 TYR A 26 11.522 -1.055 -3.099 1.00 0.00 C ATOM 392 CE2 TYR A 26 9.876 0.626 -2.567 1.00 0.00 C ATOM 393 CZ TYR A 26 10.454 -0.248 -3.481 1.00 0.00 C ATOM 394 OH TYR A 26 9.957 -0.321 -4.754 1.00 0.00 O ATOM 0 H TYR A 26 11.038 -2.194 1.021 1.00 0.00 H new ATOM 0 HA TYR A 26 13.685 -1.340 0.660 1.00 0.00 H new ATOM 0 HB2 TYR A 26 11.079 0.194 1.221 1.00 0.00 H new ATOM 0 HB3 TYR A 26 12.537 0.964 0.627 1.00 0.00 H new ATOM 0 HD1 TYR A 26 12.854 -1.599 -1.510 1.00 0.00 H new ATOM 0 HD2 TYR A 26 9.920 1.381 -0.560 1.00 0.00 H new ATOM 0 HE1 TYR A 26 11.965 -1.738 -3.809 1.00 0.00 H new ATOM 0 HE2 TYR A 26 9.045 1.249 -2.865 1.00 0.00 H new ATOM 0 HH TYR A 26 9.213 0.309 -4.851 1.00 0.00 H new ATOM 404 N ARG A 27 12.601 -0.572 3.712 1.00 0.00 N ATOM 405 CA ARG A 27 13.098 -0.559 5.119 1.00 0.00 C ATOM 406 C ARG A 27 14.235 -1.600 5.462 1.00 0.00 C ATOM 407 O ARG A 27 15.131 -1.244 6.230 1.00 0.00 O ATOM 408 CB ARG A 27 11.800 -0.790 5.949 1.00 0.00 C ATOM 409 CG ARG A 27 11.925 -0.888 7.496 1.00 0.00 C ATOM 410 CD ARG A 27 10.700 -1.522 8.195 1.00 0.00 C ATOM 411 NE ARG A 27 10.588 -2.958 7.805 1.00 0.00 N ATOM 412 CZ ARG A 27 9.873 -3.891 8.424 1.00 0.00 C ATOM 413 NH1 ARG A 27 9.123 -3.658 9.471 1.00 0.00 N ATOM 414 NH2 ARG A 27 9.925 -5.102 7.950 1.00 0.00 N ATOM 0 H ARG A 27 11.584 -0.617 3.647 1.00 0.00 H new ATOM 0 HA ARG A 27 13.610 0.377 5.340 1.00 0.00 H new ATOM 0 HB2 ARG A 27 11.110 0.023 5.721 1.00 0.00 H new ATOM 0 HB3 ARG A 27 11.337 -1.710 5.593 1.00 0.00 H new ATOM 0 HG2 ARG A 27 12.811 -1.473 7.741 1.00 0.00 H new ATOM 0 HG3 ARG A 27 12.082 0.112 7.900 1.00 0.00 H new ATOM 0 HD2 ARG A 27 10.801 -1.435 9.277 1.00 0.00 H new ATOM 0 HD3 ARG A 27 9.792 -0.987 7.916 1.00 0.00 H new ATOM 0 HE ARG A 27 11.113 -3.252 6.981 1.00 0.00 H new ATOM 0 HH11 ARG A 27 9.064 -2.716 9.857 1.00 0.00 H new ATOM 0 HH12 ARG A 27 8.597 -4.419 9.901 1.00 0.00 H new ATOM 0 HH21 ARG A 27 10.500 -5.305 7.132 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.391 -5.848 8.396 1.00 0.00 H new ATOM 428 N ARG A 28 14.229 -2.850 4.940 1.00 0.00 N ATOM 429 CA ARG A 28 15.351 -3.800 5.106 1.00 0.00 C ATOM 430 C ARG A 28 16.590 -3.493 4.188 1.00 0.00 C ATOM 431 O ARG A 28 17.723 -3.589 4.671 1.00 0.00 O ATOM 432 CB ARG A 28 14.780 -5.230 4.866 1.00 0.00 C ATOM 433 CG ARG A 28 15.748 -6.434 5.054 1.00 0.00 C ATOM 434 CD ARG A 28 16.419 -6.580 6.439 1.00 0.00 C ATOM 435 NE ARG A 28 17.569 -5.635 6.552 1.00 0.00 N ATOM 436 CZ ARG A 28 18.097 -5.182 7.682 1.00 0.00 C ATOM 437 NH1 ARG A 28 17.929 -5.765 8.841 1.00 0.00 N ATOM 438 NH2 ARG A 28 18.821 -4.100 7.621 1.00 0.00 N ATOM 0 H ARG A 28 13.451 -3.224 4.396 1.00 0.00 H new ATOM 0 HA ARG A 28 15.751 -3.705 6.116 1.00 0.00 H new ATOM 0 HB2 ARG A 28 13.934 -5.371 5.539 1.00 0.00 H new ATOM 0 HB3 ARG A 28 14.389 -5.269 3.849 1.00 0.00 H new ATOM 0 HG2 ARG A 28 15.195 -7.350 4.846 1.00 0.00 H new ATOM 0 HG3 ARG A 28 16.534 -6.359 4.302 1.00 0.00 H new ATOM 0 HD2 ARG A 28 15.693 -6.378 7.227 1.00 0.00 H new ATOM 0 HD3 ARG A 28 16.764 -7.604 6.579 1.00 0.00 H new ATOM 0 HE ARG A 28 17.987 -5.308 5.681 1.00 0.00 H new ATOM 0 HH11 ARG A 28 17.367 -6.614 8.908 1.00 0.00 H new ATOM 0 HH12 ARG A 28 18.360 -5.371 9.677 1.00 0.00 H new ATOM 0 HH21 ARG A 28 18.965 -3.632 6.726 1.00 0.00 H new ATOM 0 HH22 ARG A 28 19.244 -3.721 8.468 1.00 0.00 H new ATOM 452 N TYR A 29 16.410 -3.133 2.905 1.00 0.00 N ATOM 453 CA TYR A 29 17.535 -2.702 2.006 1.00 0.00 C ATOM 454 C TYR A 29 18.194 -1.323 2.387 1.00 0.00 C ATOM 455 O TYR A 29 19.339 -1.065 2.006 1.00 0.00 O ATOM 456 CB TYR A 29 16.993 -2.646 0.541 1.00 0.00 C ATOM 457 CG TYR A 29 16.202 -3.858 -0.014 1.00 0.00 C ATOM 458 CD1 TYR A 29 16.532 -5.177 0.327 1.00 0.00 C ATOM 459 CD2 TYR A 29 15.041 -3.617 -0.754 1.00 0.00 C ATOM 460 CE1 TYR A 29 15.679 -6.224 -0.008 1.00 0.00 C ATOM 461 CE2 TYR A 29 14.192 -4.666 -1.095 1.00 0.00 C ATOM 462 CZ TYR A 29 14.514 -5.969 -0.728 1.00 0.00 C ATOM 463 OH TYR A 29 13.664 -6.994 -1.045 1.00 0.00 O ATOM 0 H TYR A 29 15.497 -3.127 2.450 1.00 0.00 H new ATOM 0 HA TYR A 29 18.332 -3.437 2.121 1.00 0.00 H new ATOM 0 HB2 TYR A 29 16.350 -1.769 0.461 1.00 0.00 H new ATOM 0 HB3 TYR A 29 17.844 -2.479 -0.119 1.00 0.00 H new ATOM 0 HD1 TYR A 29 17.453 -5.382 0.852 1.00 0.00 H new ATOM 0 HD2 TYR A 29 14.801 -2.610 -1.063 1.00 0.00 H new ATOM 0 HE1 TYR A 29 15.920 -7.234 0.290 1.00 0.00 H new ATOM 0 HE2 TYR A 29 13.283 -4.469 -1.644 1.00 0.00 H new ATOM 0 HH TYR A 29 12.900 -6.642 -1.548 1.00 0.00 H new ATOM 473 N THR A 30 17.513 -0.476 3.185 1.00 0.00 N ATOM 474 CA THR A 30 18.147 0.620 3.962 1.00 0.00 C ATOM 475 C THR A 30 19.022 -0.013 5.119 1.00 0.00 C ATOM 476 O THR A 30 18.494 -0.833 5.884 1.00 0.00 O ATOM 477 CB THR A 30 17.033 1.544 4.544 1.00 0.00 C ATOM 478 OG1 THR A 30 16.082 1.917 3.543 1.00 0.00 O ATOM 479 CG2 THR A 30 17.579 2.867 5.106 1.00 0.00 C ATOM 0 H THR A 30 16.502 -0.529 3.312 1.00 0.00 H new ATOM 0 HA THR A 30 18.794 1.220 3.322 1.00 0.00 H new ATOM 0 HB THR A 30 16.579 0.951 5.338 1.00 0.00 H new ATOM 0 HG1 THR A 30 15.440 1.188 3.414 1.00 0.00 H new ATOM 0 HG21 THR A 30 16.755 3.465 5.496 1.00 0.00 H new ATOM 0 HG22 THR A 30 18.286 2.657 5.909 1.00 0.00 H new ATOM 0 HG23 THR A 30 18.084 3.418 4.313 1.00 0.00 H new