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 180:sc= 0 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= 0.616 USER MOD Single : A 30 THR OG1 : rot 56:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 216 N SER A 16 -2.673 0.290 -0.678 1.00 0.00 N ATOM 217 CA SER A 16 -1.242 -0.104 -0.882 1.00 0.00 C ATOM 218 C SER A 16 -1.092 -1.639 -1.169 1.00 0.00 C ATOM 219 O SER A 16 -1.112 -2.013 -2.346 1.00 0.00 O ATOM 220 CB SER A 16 -0.387 0.460 0.299 1.00 0.00 C ATOM 221 OG SER A 16 -0.020 1.820 0.062 1.00 0.00 O ATOM 0 HA SER A 16 -0.842 0.350 -1.789 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.952 0.389 1.228 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.510 -0.146 0.425 1.00 0.00 H new ATOM 0 HG SER A 16 0.513 2.151 0.815 1.00 0.00 H new ATOM 227 N ALA A 17 -0.938 -2.496 -0.136 1.00 0.00 N ATOM 228 CA ALA A 17 -0.774 -3.983 -0.224 1.00 0.00 C ATOM 229 C ALA A 17 0.455 -4.479 -1.067 1.00 0.00 C ATOM 230 O ALA A 17 1.436 -4.921 -0.465 1.00 0.00 O ATOM 231 CB ALA A 17 -2.125 -4.584 -0.689 1.00 0.00 C ATOM 0 H ALA A 17 -0.922 -2.166 0.829 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.520 -4.352 0.770 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -2.035 -5.668 -0.762 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -2.903 -4.332 0.032 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.389 -4.175 -1.664 1.00 0.00 H new ATOM 237 N PHE A 18 0.453 -4.383 -2.411 1.00 0.00 N ATOM 238 CA PHE A 18 1.693 -4.535 -3.235 1.00 0.00 C ATOM 239 C PHE A 18 2.768 -3.426 -2.943 1.00 0.00 C ATOM 240 O PHE A 18 3.930 -3.758 -2.695 1.00 0.00 O ATOM 241 CB PHE A 18 1.232 -4.562 -4.722 1.00 0.00 C ATOM 242 CG PHE A 18 2.358 -4.796 -5.748 1.00 0.00 C ATOM 243 CD1 PHE A 18 2.892 -6.076 -5.938 1.00 0.00 C ATOM 244 CD2 PHE A 18 2.883 -3.719 -6.470 1.00 0.00 C ATOM 245 CE1 PHE A 18 3.942 -6.272 -6.834 1.00 0.00 C ATOM 246 CE2 PHE A 18 3.929 -3.917 -7.367 1.00 0.00 C ATOM 247 CZ PHE A 18 4.460 -5.193 -7.545 1.00 0.00 C ATOM 0 H PHE A 18 -0.388 -4.201 -2.959 1.00 0.00 H new ATOM 0 HA PHE A 18 2.209 -5.460 -2.979 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.484 -5.346 -4.841 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.742 -3.616 -4.952 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.489 -6.914 -5.389 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.475 -2.729 -6.331 1.00 0.00 H new ATOM 0 HE1 PHE A 18 4.353 -7.260 -6.976 1.00 0.00 H new ATOM 0 HE2 PHE A 18 4.329 -3.083 -7.924 1.00 0.00 H new ATOM 0 HZ PHE A 18 5.276 -5.345 -8.236 1.00 0.00 H new ATOM 257 N LEU A 19 2.369 -2.141 -2.894 1.00 0.00 N ATOM 258 CA LEU A 19 3.203 -1.038 -2.322 1.00 0.00 C ATOM 259 C LEU A 19 3.702 -1.301 -0.861 1.00 0.00 C ATOM 260 O LEU A 19 4.867 -1.043 -0.572 1.00 0.00 O ATOM 261 CB LEU A 19 2.339 0.259 -2.386 1.00 0.00 C ATOM 262 CG LEU A 19 3.026 1.646 -2.504 1.00 0.00 C ATOM 263 CD1 LEU A 19 3.805 2.057 -1.245 1.00 0.00 C ATOM 264 CD2 LEU A 19 3.904 1.784 -3.759 1.00 0.00 C ATOM 0 H LEU A 19 1.464 -1.827 -3.246 1.00 0.00 H new ATOM 0 HA LEU A 19 4.117 -0.953 -2.910 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.665 0.158 -3.237 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.719 0.280 -1.490 1.00 0.00 H new ATOM 0 HG LEU A 19 2.197 2.346 -2.608 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.258 3.036 -1.401 1.00 0.00 H new ATOM 0 HD12 LEU A 19 3.124 2.103 -0.395 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.586 1.324 -1.045 1.00 0.00 H new ATOM 0 HD21 LEU A 19 4.355 2.776 -3.781 1.00 0.00 H new ATOM 0 HD22 LEU A 19 4.690 1.029 -3.738 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.291 1.645 -4.649 1.00 0.00 H new ATOM 276 N GLU A 20 2.860 -1.834 0.048 1.00 0.00 N ATOM 277 CA GLU A 20 3.283 -2.230 1.415 1.00 0.00 C ATOM 278 C GLU A 20 4.281 -3.432 1.471 1.00 0.00 C ATOM 279 O GLU A 20 5.295 -3.329 2.167 1.00 0.00 O ATOM 280 CB GLU A 20 1.993 -2.545 2.236 1.00 0.00 C ATOM 281 CG GLU A 20 2.050 -2.254 3.759 1.00 0.00 C ATOM 282 CD GLU A 20 3.134 -2.990 4.549 1.00 0.00 C ATOM 283 OE1 GLU A 20 4.083 -2.423 5.084 1.00 0.00 O ATOM 284 OE2 GLU A 20 2.949 -4.340 4.543 1.00 0.00 O ATOM 0 H GLU A 20 1.872 -2.003 -0.140 1.00 0.00 H new ATOM 0 HA GLU A 20 3.843 -1.397 1.840 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.170 -1.971 1.810 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.751 -3.599 2.099 1.00 0.00 H new ATOM 0 HG2 GLU A 20 2.194 -1.182 3.898 1.00 0.00 H new ATOM 0 HG3 GLU A 20 1.081 -2.504 4.192 1.00 0.00 H new ATOM 292 N ARG A 21 4.037 -4.525 0.723 1.00 0.00 N ATOM 293 CA ARG A 21 5.028 -5.612 0.489 1.00 0.00 C ATOM 294 C ARG A 21 6.427 -5.106 -0.031 1.00 0.00 C ATOM 295 O ARG A 21 7.464 -5.642 0.378 1.00 0.00 O ATOM 296 CB ARG A 21 4.343 -6.611 -0.498 1.00 0.00 C ATOM 297 CG ARG A 21 4.950 -8.041 -0.607 1.00 0.00 C ATOM 298 CD ARG A 21 5.892 -8.321 -1.799 1.00 0.00 C ATOM 299 NE ARG A 21 7.229 -7.723 -1.555 1.00 0.00 N ATOM 300 CZ ARG A 21 8.296 -7.835 -2.336 1.00 0.00 C ATOM 301 NH1 ARG A 21 8.328 -8.562 -3.425 1.00 0.00 N ATOM 302 NH2 ARG A 21 9.367 -7.181 -1.991 1.00 0.00 N ATOM 0 H ARG A 21 3.144 -4.687 0.258 1.00 0.00 H new ATOM 0 HA ARG A 21 5.281 -6.095 1.433 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.298 -6.710 -0.205 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.354 -6.164 -1.492 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.499 -8.246 0.312 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.127 -8.754 -0.652 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.990 -9.396 -1.949 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.464 -7.910 -2.713 1.00 0.00 H new ATOM 0 HE ARG A 21 7.338 -7.172 -0.704 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.500 -9.083 -3.715 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.180 -8.607 -3.983 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.365 -6.609 -1.147 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.208 -7.241 -2.565 1.00 0.00 H new ATOM 316 N LEU A 22 6.469 -4.094 -0.917 1.00 0.00 N ATOM 317 CA LEU A 22 7.691 -3.345 -1.273 1.00 0.00 C ATOM 318 C LEU A 22 8.221 -2.401 -0.134 1.00 0.00 C ATOM 319 O LEU A 22 9.436 -2.369 0.075 1.00 0.00 O ATOM 320 CB LEU A 22 7.377 -2.535 -2.566 1.00 0.00 C ATOM 321 CG LEU A 22 7.072 -3.341 -3.860 1.00 0.00 C ATOM 322 CD1 LEU A 22 6.525 -2.407 -4.952 1.00 0.00 C ATOM 323 CD2 LEU A 22 8.309 -4.079 -4.403 1.00 0.00 C ATOM 0 H LEU A 22 5.641 -3.767 -1.415 1.00 0.00 H new ATOM 0 HA LEU A 22 8.498 -4.061 -1.431 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.521 -1.892 -2.361 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.226 -1.882 -2.768 1.00 0.00 H new ATOM 0 HG LEU A 22 6.326 -4.090 -3.593 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.316 -2.984 -5.853 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.607 -1.936 -4.601 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.264 -1.638 -5.177 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.039 -4.625 -5.307 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.091 -3.356 -4.636 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.674 -4.779 -3.651 1.00 0.00 H new ATOM 335 N LYS A 23 7.369 -1.649 0.605 1.00 0.00 N ATOM 336 CA LYS A 23 7.817 -0.692 1.661 1.00 0.00 C ATOM 337 C LYS A 23 8.524 -1.367 2.887 1.00 0.00 C ATOM 338 O LYS A 23 9.560 -0.867 3.330 1.00 0.00 O ATOM 339 CB LYS A 23 6.540 0.082 2.093 1.00 0.00 C ATOM 340 CG LYS A 23 6.775 1.285 3.039 1.00 0.00 C ATOM 341 CD LYS A 23 5.484 1.863 3.657 1.00 0.00 C ATOM 342 CE LYS A 23 4.854 0.950 4.731 1.00 0.00 C ATOM 343 NZ LYS A 23 3.709 1.643 5.379 1.00 0.00 N ATOM 0 H LYS A 23 6.356 -1.684 0.491 1.00 0.00 H new ATOM 0 HA LYS A 23 8.586 -0.034 1.256 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.034 0.441 1.197 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.862 -0.616 2.584 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.443 0.976 3.843 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.285 2.074 2.486 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.706 2.833 4.101 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.756 2.034 2.864 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.516 0.019 4.276 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.601 0.686 5.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.291 1.022 6.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.043 2.520 5.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.992 1.873 4.662 1.00 0.00 H new ATOM 357 N GLU A 24 7.984 -2.478 3.424 1.00 0.00 N ATOM 358 CA GLU A 24 8.637 -3.276 4.493 1.00 0.00 C ATOM 359 C GLU A 24 10.016 -3.919 4.088 1.00 0.00 C ATOM 360 O GLU A 24 10.937 -3.937 4.907 1.00 0.00 O ATOM 361 CB GLU A 24 7.595 -4.329 4.970 1.00 0.00 C ATOM 362 CG GLU A 24 7.163 -5.455 3.989 1.00 0.00 C ATOM 363 CD GLU A 24 5.911 -6.233 4.398 1.00 0.00 C ATOM 364 OE1 GLU A 24 4.998 -5.778 5.084 1.00 0.00 O ATOM 365 OE2 GLU A 24 5.898 -7.490 3.872 1.00 0.00 O ATOM 0 H GLU A 24 7.081 -2.852 3.132 1.00 0.00 H new ATOM 0 HA GLU A 24 8.921 -2.610 5.308 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.995 -4.807 5.865 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.696 -3.791 5.271 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.992 -5.013 3.007 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.989 -6.158 3.882 1.00 0.00 H new ATOM 373 N ALA A 25 10.187 -4.368 2.826 1.00 0.00 N ATOM 374 CA ALA A 25 11.503 -4.672 2.234 1.00 0.00 C ATOM 375 C ALA A 25 12.462 -3.432 2.139 1.00 0.00 C ATOM 376 O ALA A 25 13.547 -3.482 2.722 1.00 0.00 O ATOM 377 CB ALA A 25 11.205 -5.302 0.857 1.00 0.00 C ATOM 0 H ALA A 25 9.409 -4.530 2.187 1.00 0.00 H new ATOM 0 HA ALA A 25 12.056 -5.357 2.877 1.00 0.00 H new ATOM 0 HB1 ALA A 25 12.143 -5.553 0.361 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.612 -6.207 0.991 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.649 -4.592 0.245 1.00 0.00 H new ATOM 383 N TYR A 26 12.076 -2.309 1.487 1.00 0.00 N ATOM 384 CA TYR A 26 12.904 -1.071 1.427 1.00 0.00 C ATOM 385 C TYR A 26 13.286 -0.454 2.820 1.00 0.00 C ATOM 386 O TYR A 26 14.442 -0.059 2.991 1.00 0.00 O ATOM 387 CB TYR A 26 12.149 0.002 0.583 1.00 0.00 C ATOM 388 CG TYR A 26 11.987 -0.238 -0.934 1.00 0.00 C ATOM 389 CD1 TYR A 26 13.080 -0.598 -1.734 1.00 0.00 C ATOM 390 CD2 TYR A 26 10.744 -0.022 -1.539 1.00 0.00 C ATOM 391 CE1 TYR A 26 12.921 -0.780 -3.106 1.00 0.00 C ATOM 392 CE2 TYR A 26 10.589 -0.196 -2.913 1.00 0.00 C ATOM 393 CZ TYR A 26 11.674 -0.580 -3.693 1.00 0.00 C ATOM 394 OH TYR A 26 11.510 -0.758 -5.040 1.00 0.00 O ATOM 0 H TYR A 26 11.189 -2.231 0.990 1.00 0.00 H new ATOM 0 HA TYR A 26 13.848 -1.367 0.969 1.00 0.00 H new ATOM 0 HB2 TYR A 26 11.153 0.119 1.009 1.00 0.00 H new ATOM 0 HB3 TYR A 26 12.666 0.953 0.716 1.00 0.00 H new ATOM 0 HD1 TYR A 26 14.052 -0.735 -1.284 1.00 0.00 H new ATOM 0 HD2 TYR A 26 9.900 0.281 -0.938 1.00 0.00 H new ATOM 0 HE1 TYR A 26 13.764 -1.076 -3.714 1.00 0.00 H new ATOM 0 HE2 TYR A 26 9.625 -0.032 -3.372 1.00 0.00 H new ATOM 0 HH TYR A 26 10.578 -0.578 -5.283 1.00 0.00 H new ATOM 404 N ARG A 27 12.377 -0.400 3.817 1.00 0.00 N ATOM 405 CA ARG A 27 12.736 -0.040 5.220 1.00 0.00 C ATOM 406 C ARG A 27 13.691 -1.066 5.936 1.00 0.00 C ATOM 407 O ARG A 27 14.546 -0.605 6.702 1.00 0.00 O ATOM 408 CB ARG A 27 11.394 0.142 5.987 1.00 0.00 C ATOM 409 CG ARG A 27 11.455 0.578 7.479 1.00 0.00 C ATOM 410 CD ARG A 27 12.119 1.937 7.797 1.00 0.00 C ATOM 411 NE ARG A 27 13.603 1.808 7.842 1.00 0.00 N ATOM 412 CZ ARG A 27 14.453 2.748 8.243 1.00 0.00 C ATOM 413 NH1 ARG A 27 14.086 3.931 8.670 1.00 0.00 N ATOM 414 NH2 ARG A 27 15.723 2.483 8.211 1.00 0.00 N ATOM 0 H ARG A 27 11.386 -0.600 3.683 1.00 0.00 H new ATOM 0 HA ARG A 27 13.323 0.878 5.211 1.00 0.00 H new ATOM 0 HB2 ARG A 27 10.800 0.880 5.448 1.00 0.00 H new ATOM 0 HB3 ARG A 27 10.851 -0.802 5.938 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.436 0.603 7.864 1.00 0.00 H new ATOM 0 HG3 ARG A 27 11.987 -0.195 8.034 1.00 0.00 H new ATOM 0 HD2 ARG A 27 11.837 2.670 7.041 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.753 2.309 8.754 1.00 0.00 H new ATOM 0 HE ARG A 27 14.002 0.920 7.538 1.00 0.00 H new ATOM 0 HH11 ARG A 27 13.096 4.175 8.709 1.00 0.00 H new ATOM 0 HH12 ARG A 27 14.790 4.608 8.964 1.00 0.00 H new ATOM 0 HH21 ARG A 27 16.046 1.572 7.884 1.00 0.00 H new ATOM 0 HH22 ARG A 27 16.398 3.185 8.513 1.00 0.00 H new ATOM 428 N ARG A 28 13.609 -2.395 5.700 1.00 0.00 N ATOM 429 CA ARG A 28 14.616 -3.372 6.175 1.00 0.00 C ATOM 430 C ARG A 28 16.062 -3.147 5.599 1.00 0.00 C ATOM 431 O ARG A 28 17.032 -3.329 6.337 1.00 0.00 O ATOM 432 CB ARG A 28 14.056 -4.775 5.803 1.00 0.00 C ATOM 433 CG ARG A 28 14.790 -5.957 6.477 1.00 0.00 C ATOM 434 CD ARG A 28 14.154 -7.313 6.123 1.00 0.00 C ATOM 435 NE ARG A 28 14.859 -8.384 6.877 1.00 0.00 N ATOM 436 CZ ARG A 28 15.397 -9.495 6.368 1.00 0.00 C ATOM 437 NH1 ARG A 28 15.423 -9.791 5.093 1.00 0.00 N ATOM 438 NH2 ARG A 28 15.940 -10.341 7.194 1.00 0.00 N ATOM 0 H ARG A 28 12.844 -2.820 5.176 1.00 0.00 H new ATOM 0 HA ARG A 28 14.756 -3.257 7.250 1.00 0.00 H new ATOM 0 HB2 ARG A 28 13.001 -4.815 6.076 1.00 0.00 H new ATOM 0 HB3 ARG A 28 14.110 -4.899 4.721 1.00 0.00 H new ATOM 0 HG2 ARG A 28 15.836 -5.956 6.169 1.00 0.00 H new ATOM 0 HG3 ARG A 28 14.776 -5.822 7.559 1.00 0.00 H new ATOM 0 HD2 ARG A 28 13.093 -7.310 6.375 1.00 0.00 H new ATOM 0 HD3 ARG A 28 14.227 -7.496 5.051 1.00 0.00 H new ATOM 0 HE ARG A 28 14.940 -8.257 7.886 1.00 0.00 H new ATOM 0 HH11 ARG A 28 15.013 -9.151 4.412 1.00 0.00 H new ATOM 0 HH12 ARG A 28 15.853 -10.661 4.780 1.00 0.00 H new ATOM 0 HH21 ARG A 28 15.945 -10.145 8.195 1.00 0.00 H new ATOM 0 HH22 ARG A 28 16.361 -11.200 6.841 1.00 0.00 H new ATOM 452 N TYR A 29 16.210 -2.762 4.316 1.00 0.00 N ATOM 453 CA TYR A 29 17.550 -2.568 3.668 1.00 0.00 C ATOM 454 C TYR A 29 18.004 -1.064 3.528 1.00 0.00 C ATOM 455 O TYR A 29 19.018 -0.798 2.876 1.00 0.00 O ATOM 456 CB TYR A 29 17.491 -3.274 2.268 1.00 0.00 C ATOM 457 CG TYR A 29 16.948 -4.726 2.213 1.00 0.00 C ATOM 458 CD1 TYR A 29 17.395 -5.692 3.123 1.00 0.00 C ATOM 459 CD2 TYR A 29 15.839 -5.009 1.408 1.00 0.00 C ATOM 460 CE1 TYR A 29 16.700 -6.887 3.275 1.00 0.00 C ATOM 461 CE2 TYR A 29 15.150 -6.209 1.557 1.00 0.00 C ATOM 462 CZ TYR A 29 15.578 -7.147 2.492 1.00 0.00 C ATOM 463 OH TYR A 29 14.858 -8.296 2.678 1.00 0.00 O ATOM 0 H TYR A 29 15.423 -2.575 3.695 1.00 0.00 H new ATOM 0 HA TYR A 29 18.307 -3.009 4.316 1.00 0.00 H new ATOM 0 HB2 TYR A 29 16.876 -2.661 1.609 1.00 0.00 H new ATOM 0 HB3 TYR A 29 18.498 -3.277 1.852 1.00 0.00 H new ATOM 0 HD1 TYR A 29 18.283 -5.508 3.709 1.00 0.00 H new ATOM 0 HD2 TYR A 29 15.516 -4.293 0.667 1.00 0.00 H new ATOM 0 HE1 TYR A 29 17.031 -7.615 4.001 1.00 0.00 H new ATOM 0 HE2 TYR A 29 14.283 -6.413 0.947 1.00 0.00 H new ATOM 0 HH TYR A 29 14.107 -8.317 2.049 1.00 0.00 H new ATOM 473 N THR A 30 17.319 -0.090 4.165 1.00 0.00 N ATOM 474 CA THR A 30 17.759 1.332 4.229 1.00 0.00 C ATOM 475 C THR A 30 18.455 1.564 5.622 1.00 0.00 C ATOM 476 O THR A 30 17.846 1.231 6.650 1.00 0.00 O ATOM 477 CB THR A 30 16.535 2.282 4.057 1.00 0.00 C ATOM 478 OG1 THR A 30 15.858 2.016 2.832 1.00 0.00 O ATOM 479 CG2 THR A 30 16.893 3.777 3.994 1.00 0.00 C ATOM 0 H THR A 30 16.440 -0.263 4.653 1.00 0.00 H new ATOM 0 HA THR A 30 18.461 1.549 3.424 1.00 0.00 H new ATOM 0 HB THR A 30 15.928 2.086 4.941 1.00 0.00 H new ATOM 0 HG1 THR A 30 15.601 1.071 2.799 1.00 0.00 H new ATOM 0 HG21 THR A 30 15.983 4.364 3.874 1.00 0.00 H new ATOM 0 HG22 THR A 30 17.395 4.070 4.916 1.00 0.00 H new ATOM 0 HG23 THR A 30 17.556 3.957 3.147 1.00 0.00 H new