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 -32:sc= 0.00152 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 -142:sc= 0.641 USER MOD Single : A 30 THR OG1 : rot 67:sc= 0.572 USER MOD ----------------------------------------------------------------- ATOM 216 N SER A 16 -2.330 -0.988 -2.718 1.00 0.00 N ATOM 217 CA SER A 16 -1.735 -0.684 -1.386 1.00 0.00 C ATOM 218 C SER A 16 -0.997 -1.867 -0.671 1.00 0.00 C ATOM 219 O SER A 16 0.102 -1.643 -0.162 1.00 0.00 O ATOM 220 CB SER A 16 -2.868 -0.128 -0.484 1.00 0.00 C ATOM 221 OG SER A 16 -3.880 -1.092 -0.178 1.00 0.00 O ATOM 0 HA SER A 16 -0.940 0.041 -1.560 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.434 0.239 0.446 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.329 0.726 -0.979 1.00 0.00 H new ATOM 0 HG SER A 16 -3.983 -1.709 -0.933 1.00 0.00 H new ATOM 227 N ALA A 17 -1.533 -3.104 -0.659 1.00 0.00 N ATOM 228 CA ALA A 17 -0.799 -4.300 -0.153 1.00 0.00 C ATOM 229 C ALA A 17 0.475 -4.707 -0.978 1.00 0.00 C ATOM 230 O ALA A 17 1.488 -5.072 -0.375 1.00 0.00 O ATOM 231 CB ALA A 17 -1.841 -5.436 -0.125 1.00 0.00 C ATOM 0 H ALA A 17 -2.474 -3.310 -0.993 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.384 -4.075 0.829 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.372 -6.351 0.238 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -2.661 -5.161 0.538 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.227 -5.601 -1.131 1.00 0.00 H new ATOM 237 N PHE A 18 0.463 -4.600 -2.323 1.00 0.00 N ATOM 238 CA PHE A 18 1.697 -4.687 -3.162 1.00 0.00 C ATOM 239 C PHE A 18 2.735 -3.534 -2.905 1.00 0.00 C ATOM 240 O PHE A 18 3.931 -3.808 -2.786 1.00 0.00 O ATOM 241 CB PHE A 18 1.199 -4.722 -4.638 1.00 0.00 C ATOM 242 CG PHE A 18 2.260 -5.057 -5.702 1.00 0.00 C ATOM 243 CD1 PHE A 18 3.053 -4.045 -6.257 1.00 0.00 C ATOM 244 CD2 PHE A 18 2.395 -6.368 -6.170 1.00 0.00 C ATOM 245 CE1 PHE A 18 3.964 -4.343 -7.268 1.00 0.00 C ATOM 246 CE2 PHE A 18 3.298 -6.661 -7.190 1.00 0.00 C ATOM 247 CZ PHE A 18 4.080 -5.648 -7.740 1.00 0.00 C ATOM 0 H PHE A 18 -0.390 -4.452 -2.863 1.00 0.00 H new ATOM 0 HA PHE A 18 2.262 -5.582 -2.903 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.395 -5.455 -4.712 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.767 -3.750 -4.878 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.958 -3.030 -5.900 1.00 0.00 H new ATOM 0 HD2 PHE A 18 1.797 -7.157 -5.739 1.00 0.00 H new ATOM 0 HE1 PHE A 18 4.581 -3.561 -7.686 1.00 0.00 H new ATOM 0 HE2 PHE A 18 3.392 -7.673 -7.554 1.00 0.00 H new ATOM 0 HZ PHE A 18 4.777 -5.875 -8.533 1.00 0.00 H new ATOM 257 N LEU A 19 2.281 -2.274 -2.796 1.00 0.00 N ATOM 258 CA LEU A 19 3.110 -1.128 -2.324 1.00 0.00 C ATOM 259 C LEU A 19 3.720 -1.305 -0.891 1.00 0.00 C ATOM 260 O LEU A 19 4.908 -1.044 -0.698 1.00 0.00 O ATOM 261 CB LEU A 19 2.187 0.125 -2.382 1.00 0.00 C ATOM 262 CG LEU A 19 2.898 1.501 -2.428 1.00 0.00 C ATOM 263 CD1 LEU A 19 3.656 1.730 -3.750 1.00 0.00 C ATOM 264 CD2 LEU A 19 1.869 2.628 -2.235 1.00 0.00 C ATOM 0 H LEU A 19 1.324 -2.010 -3.032 1.00 0.00 H new ATOM 0 HA LEU A 19 3.984 -1.039 -2.969 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.550 0.040 -3.262 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.532 0.108 -1.511 1.00 0.00 H new ATOM 0 HG LEU A 19 3.629 1.509 -1.620 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.136 2.709 -3.730 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.414 0.957 -3.873 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.955 1.687 -4.584 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.375 3.593 -2.268 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.125 2.581 -3.030 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.377 2.510 -1.270 1.00 0.00 H new ATOM 276 N GLU A 20 2.933 -1.761 0.099 1.00 0.00 N ATOM 277 CA GLU A 20 3.435 -2.104 1.452 1.00 0.00 C ATOM 278 C GLU A 20 4.380 -3.347 1.503 1.00 0.00 C ATOM 279 O GLU A 20 5.395 -3.260 2.194 1.00 0.00 O ATOM 280 CB GLU A 20 2.210 -2.318 2.388 1.00 0.00 C ATOM 281 CG GLU A 20 1.441 -1.039 2.814 1.00 0.00 C ATOM 282 CD GLU A 20 2.200 -0.120 3.770 1.00 0.00 C ATOM 283 OE1 GLU A 20 2.991 0.746 3.407 1.00 0.00 O ATOM 284 OE2 GLU A 20 1.897 -0.366 5.075 1.00 0.00 O ATOM 0 H GLU A 20 1.929 -1.904 -0.011 1.00 0.00 H new ATOM 0 HA GLU A 20 4.054 -1.270 1.783 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.510 -2.988 1.889 1.00 0.00 H new ATOM 0 HB3 GLU A 20 2.552 -2.828 3.289 1.00 0.00 H new ATOM 0 HG2 GLU A 20 1.182 -0.474 1.919 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.504 -1.336 3.286 1.00 0.00 H new ATOM 292 N ARG A 21 4.143 -4.444 0.753 1.00 0.00 N ATOM 293 CA ARG A 21 5.162 -5.498 0.491 1.00 0.00 C ATOM 294 C ARG A 21 6.561 -4.951 -0.001 1.00 0.00 C ATOM 295 O ARG A 21 7.600 -5.396 0.494 1.00 0.00 O ATOM 296 CB ARG A 21 4.503 -6.447 -0.551 1.00 0.00 C ATOM 297 CG ARG A 21 5.297 -7.727 -0.920 1.00 0.00 C ATOM 298 CD ARG A 21 4.772 -8.444 -2.187 1.00 0.00 C ATOM 299 NE ARG A 21 4.957 -7.645 -3.439 1.00 0.00 N ATOM 300 CZ ARG A 21 6.094 -7.521 -4.126 1.00 0.00 C ATOM 301 NH1 ARG A 21 7.206 -8.133 -3.804 1.00 0.00 N ATOM 302 NH2 ARG A 21 6.100 -6.751 -5.173 1.00 0.00 N ATOM 0 H ARG A 21 3.243 -4.629 0.310 1.00 0.00 H new ATOM 0 HA ARG A 21 5.419 -6.009 1.419 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.528 -6.749 -0.169 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.326 -5.880 -1.465 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.344 -7.463 -1.071 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.261 -8.421 -0.080 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.286 -9.399 -2.295 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.712 -8.665 -2.058 1.00 0.00 H new ATOM 0 HE ARG A 21 4.141 -7.151 -3.799 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.234 -8.744 -2.988 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.044 -7.998 -4.369 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.250 -6.260 -5.450 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.955 -6.637 -5.717 1.00 0.00 H new ATOM 316 N LEU A 22 6.581 -3.968 -0.925 1.00 0.00 N ATOM 317 CA LEU A 22 7.788 -3.207 -1.300 1.00 0.00 C ATOM 318 C LEU A 22 8.322 -2.272 -0.159 1.00 0.00 C ATOM 319 O LEU A 22 9.525 -2.316 0.098 1.00 0.00 O ATOM 320 CB LEU A 22 7.463 -2.387 -2.585 1.00 0.00 C ATOM 321 CG LEU A 22 7.139 -3.181 -3.882 1.00 0.00 C ATOM 322 CD1 LEU A 22 6.650 -2.221 -4.980 1.00 0.00 C ATOM 323 CD2 LEU A 22 8.352 -3.974 -4.403 1.00 0.00 C ATOM 0 H LEU A 22 5.748 -3.678 -1.437 1.00 0.00 H new ATOM 0 HA LEU A 22 8.593 -3.918 -1.484 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.613 -1.741 -2.365 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.313 -1.737 -2.793 1.00 0.00 H new ATOM 0 HG LEU A 22 6.356 -3.896 -3.630 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.426 -2.787 -5.884 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.750 -1.708 -4.640 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.427 -1.487 -5.194 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.073 -4.511 -5.310 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.168 -3.286 -4.625 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.674 -4.687 -3.644 1.00 0.00 H new ATOM 335 N LYS A 23 7.495 -1.466 0.549 1.00 0.00 N ATOM 336 CA LYS A 23 7.985 -0.587 1.664 1.00 0.00 C ATOM 337 C LYS A 23 8.526 -1.366 2.918 1.00 0.00 C ATOM 338 O LYS A 23 9.545 -0.961 3.482 1.00 0.00 O ATOM 339 CB LYS A 23 6.820 0.355 2.081 1.00 0.00 C ATOM 340 CG LYS A 23 6.482 1.479 1.066 1.00 0.00 C ATOM 341 CD LYS A 23 5.189 2.244 1.436 1.00 0.00 C ATOM 342 CE LYS A 23 4.854 3.455 0.540 1.00 0.00 C ATOM 343 NZ LYS A 23 5.718 4.623 0.869 1.00 0.00 N ATOM 0 H LYS A 23 6.492 -1.399 0.378 1.00 0.00 H new ATOM 0 HA LYS A 23 8.842 -0.030 1.285 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.926 -0.248 2.241 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.070 0.814 3.037 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.314 2.181 1.017 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.372 1.045 0.072 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.352 1.546 1.402 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.274 2.589 2.466 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.987 3.184 -0.507 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.806 3.727 0.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.471 5.422 0.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.571 4.894 1.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.716 4.369 0.723 1.00 0.00 H new ATOM 357 N GLU A 24 7.885 -2.476 3.329 1.00 0.00 N ATOM 358 CA GLU A 24 8.408 -3.420 4.347 1.00 0.00 C ATOM 359 C GLU A 24 9.764 -4.116 3.966 1.00 0.00 C ATOM 360 O GLU A 24 10.574 -4.369 4.862 1.00 0.00 O ATOM 361 CB GLU A 24 7.311 -4.499 4.593 1.00 0.00 C ATOM 362 CG GLU A 24 6.026 -4.002 5.307 1.00 0.00 C ATOM 363 CD GLU A 24 4.913 -5.046 5.348 1.00 0.00 C ATOM 364 OE1 GLU A 24 4.076 -5.193 4.462 1.00 0.00 O ATOM 365 OE2 GLU A 24 4.950 -5.798 6.482 1.00 0.00 O ATOM 0 H GLU A 24 6.975 -2.751 2.960 1.00 0.00 H new ATOM 0 HA GLU A 24 8.633 -2.840 5.242 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.028 -4.928 3.632 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.746 -5.304 5.186 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.276 -3.708 6.326 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.659 -3.110 4.799 1.00 0.00 H new ATOM 373 N ALA A 25 10.029 -4.414 2.677 1.00 0.00 N ATOM 374 CA ALA A 25 11.376 -4.733 2.163 1.00 0.00 C ATOM 375 C ALA A 25 12.376 -3.521 2.119 1.00 0.00 C ATOM 376 O ALA A 25 13.518 -3.679 2.555 1.00 0.00 O ATOM 377 CB ALA A 25 11.160 -5.339 0.761 1.00 0.00 C ATOM 0 H ALA A 25 9.307 -4.440 1.957 1.00 0.00 H new ATOM 0 HA ALA A 25 11.861 -5.426 2.850 1.00 0.00 H new ATOM 0 HB1 ALA A 25 12.124 -5.598 0.324 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.546 -6.236 0.843 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.657 -4.612 0.124 1.00 0.00 H new ATOM 383 N TYR A 26 11.974 -2.333 1.623 1.00 0.00 N ATOM 384 CA TYR A 26 12.852 -1.136 1.506 1.00 0.00 C ATOM 385 C TYR A 26 13.267 -0.443 2.847 1.00 0.00 C ATOM 386 O TYR A 26 14.331 0.191 2.859 1.00 0.00 O ATOM 387 CB TYR A 26 12.110 -0.091 0.615 1.00 0.00 C ATOM 388 CG TYR A 26 11.735 -0.385 -0.859 1.00 0.00 C ATOM 389 CD1 TYR A 26 12.182 -1.504 -1.577 1.00 0.00 C ATOM 390 CD2 TYR A 26 10.897 0.537 -1.498 1.00 0.00 C ATOM 391 CE1 TYR A 26 11.797 -1.695 -2.902 1.00 0.00 C ATOM 392 CE2 TYR A 26 10.513 0.344 -2.822 1.00 0.00 C ATOM 393 CZ TYR A 26 10.964 -0.769 -3.522 1.00 0.00 C ATOM 394 OH TYR A 26 10.572 -0.948 -4.821 1.00 0.00 O ATOM 0 H TYR A 26 11.025 -2.169 1.288 1.00 0.00 H new ATOM 0 HA TYR A 26 13.788 -1.497 1.080 1.00 0.00 H new ATOM 0 HB2 TYR A 26 11.183 0.159 1.131 1.00 0.00 H new ATOM 0 HB3 TYR A 26 12.725 0.809 0.609 1.00 0.00 H new ATOM 0 HD1 TYR A 26 12.830 -2.223 -1.099 1.00 0.00 H new ATOM 0 HD2 TYR A 26 10.546 1.405 -0.959 1.00 0.00 H new ATOM 0 HE1 TYR A 26 12.144 -2.560 -3.447 1.00 0.00 H new ATOM 0 HE2 TYR A 26 9.864 1.059 -3.306 1.00 0.00 H new ATOM 0 HH TYR A 26 9.991 -0.207 -5.093 1.00 0.00 H new ATOM 404 N ARG A 27 12.521 -0.574 3.971 1.00 0.00 N ATOM 405 CA ARG A 27 13.024 -0.177 5.322 1.00 0.00 C ATOM 406 C ARG A 27 14.105 -1.208 5.828 1.00 0.00 C ATOM 407 O ARG A 27 13.884 -2.077 6.676 1.00 0.00 O ATOM 408 CB ARG A 27 11.781 -0.036 6.252 1.00 0.00 C ATOM 409 CG ARG A 27 12.030 0.778 7.552 1.00 0.00 C ATOM 410 CD ARG A 27 12.376 -0.066 8.796 1.00 0.00 C ATOM 411 NE ARG A 27 12.854 0.845 9.866 1.00 0.00 N ATOM 412 CZ ARG A 27 13.080 0.517 11.133 1.00 0.00 C ATOM 413 NH1 ARG A 27 12.760 -0.640 11.655 1.00 0.00 N ATOM 414 NH2 ARG A 27 13.653 1.406 11.889 1.00 0.00 N ATOM 0 H ARG A 27 11.572 -0.949 3.976 1.00 0.00 H new ATOM 0 HA ARG A 27 13.543 0.782 5.306 1.00 0.00 H new ATOM 0 HB2 ARG A 27 10.977 0.439 5.691 1.00 0.00 H new ATOM 0 HB3 ARG A 27 11.434 -1.033 6.525 1.00 0.00 H new ATOM 0 HG2 ARG A 27 12.843 1.481 7.372 1.00 0.00 H new ATOM 0 HG3 ARG A 27 11.140 1.368 7.769 1.00 0.00 H new ATOM 0 HD2 ARG A 27 11.500 -0.620 9.134 1.00 0.00 H new ATOM 0 HD3 ARG A 27 13.144 -0.801 8.553 1.00 0.00 H new ATOM 0 HE ARG A 27 13.025 1.816 9.603 1.00 0.00 H new ATOM 0 HH11 ARG A 27 12.309 -1.352 11.080 1.00 0.00 H new ATOM 0 HH12 ARG A 27 12.961 -0.830 12.637 1.00 0.00 H new ATOM 0 HH21 ARG A 27 13.911 2.314 11.503 1.00 0.00 H new ATOM 0 HH22 ARG A 27 13.845 1.195 12.868 1.00 0.00 H new ATOM 428 N ARG A 28 15.290 -1.118 5.209 1.00 0.00 N ATOM 429 CA ARG A 28 16.401 -2.083 5.328 1.00 0.00 C ATOM 430 C ARG A 28 17.686 -1.425 4.726 1.00 0.00 C ATOM 431 O ARG A 28 18.679 -1.293 5.443 1.00 0.00 O ATOM 432 CB ARG A 28 16.063 -3.443 4.632 1.00 0.00 C ATOM 433 CG ARG A 28 16.680 -4.684 5.323 1.00 0.00 C ATOM 434 CD ARG A 28 15.833 -5.246 6.489 1.00 0.00 C ATOM 435 NE ARG A 28 14.743 -6.145 6.004 1.00 0.00 N ATOM 436 CZ ARG A 28 13.459 -5.816 5.859 1.00 0.00 C ATOM 437 NH1 ARG A 28 12.955 -4.651 6.163 1.00 0.00 N ATOM 438 NH2 ARG A 28 12.641 -6.703 5.375 1.00 0.00 N ATOM 0 H ARG A 28 15.514 -0.342 4.586 1.00 0.00 H new ATOM 0 HA ARG A 28 16.571 -2.320 6.378 1.00 0.00 H new ATOM 0 HB2 ARG A 28 14.980 -3.561 4.599 1.00 0.00 H new ATOM 0 HB3 ARG A 28 16.411 -3.406 3.600 1.00 0.00 H new ATOM 0 HG2 ARG A 28 16.820 -5.468 4.579 1.00 0.00 H new ATOM 0 HG3 ARG A 28 17.669 -4.422 5.700 1.00 0.00 H new ATOM 0 HD2 ARG A 28 16.478 -5.795 7.174 1.00 0.00 H new ATOM 0 HD3 ARG A 28 15.399 -4.420 7.053 1.00 0.00 H new ATOM 0 HE ARG A 28 15.006 -7.100 5.761 1.00 0.00 H new ATOM 0 HH11 ARG A 28 13.556 -3.918 6.540 1.00 0.00 H new ATOM 0 HH12 ARG A 28 11.960 -4.474 6.024 1.00 0.00 H new ATOM 0 HH21 ARG A 28 12.986 -7.627 5.116 1.00 0.00 H new ATOM 0 HH22 ARG A 28 11.654 -6.475 5.255 1.00 0.00 H new ATOM 452 N TYR A 29 17.665 -0.961 3.453 1.00 0.00 N ATOM 453 CA TYR A 29 18.687 0.003 2.940 1.00 0.00 C ATOM 454 C TYR A 29 18.492 1.486 3.444 1.00 0.00 C ATOM 455 O TYR A 29 19.492 2.186 3.608 1.00 0.00 O ATOM 456 CB TYR A 29 18.688 -0.115 1.384 1.00 0.00 C ATOM 457 CG TYR A 29 17.479 0.371 0.561 1.00 0.00 C ATOM 458 CD1 TYR A 29 17.304 1.730 0.277 1.00 0.00 C ATOM 459 CD2 TYR A 29 16.571 -0.558 0.045 1.00 0.00 C ATOM 460 CE1 TYR A 29 16.201 2.157 -0.459 1.00 0.00 C ATOM 461 CE2 TYR A 29 15.497 -0.132 -0.729 1.00 0.00 C ATOM 462 CZ TYR A 29 15.302 1.225 -0.969 1.00 0.00 C ATOM 463 OH TYR A 29 14.223 1.647 -1.699 1.00 0.00 O ATOM 0 H TYR A 29 16.963 -1.231 2.764 1.00 0.00 H new ATOM 0 HA TYR A 29 19.663 -0.263 3.345 1.00 0.00 H new ATOM 0 HB2 TYR A 29 19.562 0.426 1.021 1.00 0.00 H new ATOM 0 HB3 TYR A 29 18.840 -1.167 1.141 1.00 0.00 H new ATOM 0 HD1 TYR A 29 18.027 2.451 0.630 1.00 0.00 H new ATOM 0 HD2 TYR A 29 16.704 -1.610 0.248 1.00 0.00 H new ATOM 0 HE1 TYR A 29 16.044 3.211 -0.634 1.00 0.00 H new ATOM 0 HE2 TYR A 29 14.812 -0.856 -1.145 1.00 0.00 H new ATOM 0 HH TYR A 29 13.445 1.092 -1.483 1.00 0.00 H new ATOM 473 N THR A 30 17.252 1.972 3.683 1.00 0.00 N ATOM 474 CA THR A 30 16.999 3.287 4.342 1.00 0.00 C ATOM 475 C THR A 30 16.489 3.020 5.809 1.00 0.00 C ATOM 476 O THR A 30 15.532 2.247 5.964 1.00 0.00 O ATOM 477 CB THR A 30 15.939 4.104 3.546 1.00 0.00 C ATOM 478 OG1 THR A 30 16.287 4.159 2.168 1.00 0.00 O ATOM 479 CG2 THR A 30 15.811 5.569 3.997 1.00 0.00 C ATOM 0 H THR A 30 16.400 1.472 3.429 1.00 0.00 H new ATOM 0 HA THR A 30 17.921 3.868 4.366 1.00 0.00 H new ATOM 0 HB THR A 30 14.999 3.583 3.730 1.00 0.00 H new ATOM 0 HG1 THR A 30 16.220 3.263 1.778 1.00 0.00 H new ATOM 0 HG21 THR A 30 15.053 6.070 3.395 1.00 0.00 H new ATOM 0 HG22 THR A 30 15.521 5.602 5.047 1.00 0.00 H new ATOM 0 HG23 THR A 30 16.768 6.074 3.869 1.00 0.00 H new