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= 0.0737 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 216 N SER A 16 -2.881 -0.012 -1.991 1.00 0.00 N ATOM 217 CA SER A 16 -1.440 -0.168 -1.611 1.00 0.00 C ATOM 218 C SER A 16 -1.077 -1.700 -1.579 1.00 0.00 C ATOM 219 O SER A 16 -1.051 -2.292 -2.662 1.00 0.00 O ATOM 220 CB SER A 16 -1.120 0.683 -0.346 1.00 0.00 C ATOM 221 OG SER A 16 -1.690 0.156 0.849 1.00 0.00 O ATOM 0 HA SER A 16 -0.762 0.248 -2.357 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.039 0.749 -0.226 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.487 1.698 -0.498 1.00 0.00 H new ATOM 0 HG SER A 16 -1.453 0.732 1.606 1.00 0.00 H new ATOM 227 N ALA A 17 -0.821 -2.338 -0.411 1.00 0.00 N ATOM 228 CA ALA A 17 -0.683 -3.826 -0.211 1.00 0.00 C ATOM 229 C ALA A 17 0.495 -4.534 -0.983 1.00 0.00 C ATOM 230 O ALA A 17 1.365 -5.125 -0.335 1.00 0.00 O ATOM 231 CB ALA A 17 -2.053 -4.478 -0.523 1.00 0.00 C ATOM 0 H ALA A 17 -0.698 -1.822 0.460 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.394 -3.974 0.830 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.982 -5.557 -0.386 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -2.809 -4.076 0.151 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.333 -4.261 -1.554 1.00 0.00 H new ATOM 237 N PHE A 18 0.551 -4.496 -2.326 1.00 0.00 N ATOM 238 CA PHE A 18 1.816 -4.720 -3.093 1.00 0.00 C ATOM 239 C PHE A 18 2.886 -3.597 -2.848 1.00 0.00 C ATOM 240 O PHE A 18 4.034 -3.903 -2.521 1.00 0.00 O ATOM 241 CB PHE A 18 1.418 -4.843 -4.593 1.00 0.00 C ATOM 242 CG PHE A 18 2.581 -5.232 -5.523 1.00 0.00 C ATOM 243 CD1 PHE A 18 3.007 -6.562 -5.581 1.00 0.00 C ATOM 244 CD2 PHE A 18 3.259 -4.259 -6.267 1.00 0.00 C ATOM 245 CE1 PHE A 18 4.092 -6.919 -6.380 1.00 0.00 C ATOM 246 CE2 PHE A 18 4.341 -4.620 -7.068 1.00 0.00 C ATOM 247 CZ PHE A 18 4.757 -5.947 -7.122 1.00 0.00 C ATOM 0 H PHE A 18 -0.261 -4.313 -2.915 1.00 0.00 H new ATOM 0 HA PHE A 18 2.304 -5.633 -2.750 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.627 -5.587 -4.688 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.003 -3.892 -4.927 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.493 -7.317 -5.004 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.943 -3.227 -6.220 1.00 0.00 H new ATOM 0 HE1 PHE A 18 4.416 -7.948 -6.423 1.00 0.00 H new ATOM 0 HE2 PHE A 18 4.857 -3.869 -7.648 1.00 0.00 H new ATOM 0 HZ PHE A 18 5.598 -6.223 -7.741 1.00 0.00 H new ATOM 257 N LEU A 19 2.488 -2.315 -2.939 1.00 0.00 N ATOM 258 CA LEU A 19 3.284 -1.162 -2.426 1.00 0.00 C ATOM 259 C LEU A 19 3.777 -1.301 -0.946 1.00 0.00 C ATOM 260 O LEU A 19 4.935 -1.012 -0.657 1.00 0.00 O ATOM 261 CB LEU A 19 2.374 0.091 -2.571 1.00 0.00 C ATOM 262 CG LEU A 19 3.084 1.466 -2.493 1.00 0.00 C ATOM 263 CD1 LEU A 19 4.017 1.708 -3.691 1.00 0.00 C ATOM 264 CD2 LEU A 19 2.043 2.594 -2.429 1.00 0.00 C ATOM 0 H LEU A 19 1.605 -2.039 -3.369 1.00 0.00 H new ATOM 0 HA LEU A 19 4.204 -1.098 -3.007 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.854 0.028 -3.527 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.613 0.054 -1.791 1.00 0.00 H new ATOM 0 HG LEU A 19 3.692 1.461 -1.588 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.491 2.684 -3.591 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.783 0.933 -3.718 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.439 1.678 -4.614 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.552 3.556 -2.374 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.419 2.564 -3.322 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.419 2.463 -1.545 1.00 0.00 H new ATOM 276 N GLU A 20 2.913 -1.752 -0.025 1.00 0.00 N ATOM 277 CA GLU A 20 3.291 -2.066 1.375 1.00 0.00 C ATOM 278 C GLU A 20 4.254 -3.284 1.563 1.00 0.00 C ATOM 279 O GLU A 20 5.183 -3.156 2.364 1.00 0.00 O ATOM 280 CB GLU A 20 1.969 -2.280 2.164 1.00 0.00 C ATOM 281 CG GLU A 20 1.214 -0.978 2.531 1.00 0.00 C ATOM 282 CD GLU A 20 -0.027 -1.188 3.396 1.00 0.00 C ATOM 283 OE1 GLU A 20 -0.161 -0.708 4.517 1.00 0.00 O ATOM 284 OE2 GLU A 20 -0.972 -1.954 2.783 1.00 0.00 O ATOM 0 H GLU A 20 1.926 -1.913 -0.224 1.00 0.00 H new ATOM 0 HA GLU A 20 3.875 -1.226 1.751 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.307 -2.913 1.572 1.00 0.00 H new ATOM 0 HB3 GLU A 20 2.194 -2.824 3.081 1.00 0.00 H new ATOM 0 HG2 GLU A 20 1.899 -0.312 3.056 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.919 -0.472 1.611 1.00 0.00 H new ATOM 292 N ARG A 21 4.122 -4.408 0.830 1.00 0.00 N ATOM 293 CA ARG A 21 5.200 -5.431 0.705 1.00 0.00 C ATOM 294 C ARG A 21 6.582 -4.854 0.223 1.00 0.00 C ATOM 295 O ARG A 21 7.612 -5.172 0.823 1.00 0.00 O ATOM 296 CB ARG A 21 4.709 -6.533 -0.277 1.00 0.00 C ATOM 297 CG ARG A 21 3.645 -7.499 0.305 1.00 0.00 C ATOM 298 CD ARG A 21 2.957 -8.351 -0.782 1.00 0.00 C ATOM 299 NE ARG A 21 1.987 -9.330 -0.210 1.00 0.00 N ATOM 300 CZ ARG A 21 0.727 -9.064 0.141 1.00 0.00 C ATOM 301 NH1 ARG A 21 0.195 -7.867 0.103 1.00 0.00 N ATOM 302 NH2 ARG A 21 -0.017 -10.050 0.551 1.00 0.00 N ATOM 0 H ARG A 21 3.276 -4.638 0.309 1.00 0.00 H new ATOM 0 HA ARG A 21 5.387 -5.833 1.701 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.295 -6.051 -1.163 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.569 -7.117 -0.604 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.118 -8.159 1.033 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.891 -6.922 0.841 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.437 -7.694 -1.479 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.715 -8.887 -1.353 1.00 0.00 H new ATOM 0 HE ARG A 21 2.316 -10.286 -0.075 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.752 -7.071 -0.209 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.776 -7.731 0.385 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.367 -10.994 0.597 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.984 -9.879 0.826 1.00 0.00 H new ATOM 316 N LEU A 22 6.596 -3.971 -0.796 1.00 0.00 N ATOM 317 CA LEU A 22 7.785 -3.187 -1.189 1.00 0.00 C ATOM 318 C LEU A 22 8.266 -2.176 -0.090 1.00 0.00 C ATOM 319 O LEU A 22 9.475 -2.102 0.115 1.00 0.00 O ATOM 320 CB LEU A 22 7.468 -2.443 -2.520 1.00 0.00 C ATOM 321 CG LEU A 22 7.249 -3.314 -3.789 1.00 0.00 C ATOM 322 CD1 LEU A 22 6.768 -2.433 -4.951 1.00 0.00 C ATOM 323 CD2 LEU A 22 8.518 -4.069 -4.223 1.00 0.00 C ATOM 0 H LEU A 22 5.777 -3.780 -1.373 1.00 0.00 H new ATOM 0 HA LEU A 22 8.612 -3.884 -1.321 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.572 -1.841 -2.365 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.286 -1.751 -2.723 1.00 0.00 H new ATOM 0 HG LEU A 22 6.495 -4.058 -3.532 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.617 -3.050 -5.837 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.828 -1.952 -4.679 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.517 -1.670 -5.164 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.303 -4.660 -5.114 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.310 -3.353 -4.444 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.841 -4.730 -3.419 1.00 0.00 H new ATOM 335 N LYS A 23 7.396 -1.451 0.653 1.00 0.00 N ATOM 336 CA LYS A 23 7.840 -0.593 1.803 1.00 0.00 C ATOM 337 C LYS A 23 8.433 -1.404 3.013 1.00 0.00 C ATOM 338 O LYS A 23 9.417 -0.957 3.606 1.00 0.00 O ATOM 339 CB LYS A 23 6.628 0.263 2.270 1.00 0.00 C ATOM 340 CG LYS A 23 6.194 1.393 1.296 1.00 0.00 C ATOM 341 CD LYS A 23 4.809 2.015 1.586 1.00 0.00 C ATOM 342 CE LYS A 23 4.722 2.795 2.911 1.00 0.00 C ATOM 343 NZ LYS A 23 3.366 3.389 3.067 1.00 0.00 N ATOM 0 H LYS A 23 6.390 -1.436 0.487 1.00 0.00 H new ATOM 0 HA LYS A 23 8.657 0.035 1.447 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.778 -0.400 2.432 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.871 0.711 3.234 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.943 2.184 1.326 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.191 0.995 0.281 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.547 2.685 0.767 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.063 1.220 1.598 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.935 2.130 3.748 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.476 3.582 2.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.318 3.913 3.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.178 4.038 2.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.653 2.632 3.070 1.00 0.00 H new ATOM 357 N GLU A 24 7.880 -2.585 3.359 1.00 0.00 N ATOM 358 CA GLU A 24 8.471 -3.533 4.334 1.00 0.00 C ATOM 359 C GLU A 24 9.851 -4.145 3.877 1.00 0.00 C ATOM 360 O GLU A 24 10.752 -4.301 4.705 1.00 0.00 O ATOM 361 CB GLU A 24 7.399 -4.643 4.593 1.00 0.00 C ATOM 362 CG GLU A 24 7.252 -5.106 6.066 1.00 0.00 C ATOM 363 CD GLU A 24 8.392 -5.898 6.705 1.00 0.00 C ATOM 364 OE1 GLU A 24 9.282 -6.473 6.085 1.00 0.00 O ATOM 365 OE2 GLU A 24 8.285 -5.925 8.061 1.00 0.00 O ATOM 0 H GLU A 24 6.998 -2.914 2.965 1.00 0.00 H new ATOM 0 HA GLU A 24 8.716 -2.996 5.250 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.432 -4.276 4.249 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.646 -5.511 3.982 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.084 -4.218 6.676 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.350 -5.714 6.133 1.00 0.00 H new ATOM 373 N ALA A 25 10.030 -4.462 2.577 1.00 0.00 N ATOM 374 CA ALA A 25 11.345 -4.748 1.965 1.00 0.00 C ATOM 375 C ALA A 25 12.341 -3.536 1.882 1.00 0.00 C ATOM 376 O ALA A 25 13.525 -3.725 2.165 1.00 0.00 O ATOM 377 CB ALA A 25 11.031 -5.308 0.563 1.00 0.00 C ATOM 0 H ALA A 25 9.256 -4.527 1.915 1.00 0.00 H new ATOM 0 HA ALA A 25 11.880 -5.450 2.604 1.00 0.00 H new ATOM 0 HB1 ALA A 25 11.962 -5.544 0.048 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.430 -6.213 0.659 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.478 -4.564 -0.010 1.00 0.00 H new ATOM 383 N TYR A 26 11.904 -2.314 1.508 1.00 0.00 N ATOM 384 CA TYR A 26 12.781 -1.116 1.423 1.00 0.00 C ATOM 385 C TYR A 26 13.167 -0.487 2.807 1.00 0.00 C ATOM 386 O TYR A 26 14.276 0.046 2.922 1.00 0.00 O ATOM 387 CB TYR A 26 12.076 -0.040 0.536 1.00 0.00 C ATOM 388 CG TYR A 26 11.718 -0.317 -0.948 1.00 0.00 C ATOM 389 CD1 TYR A 26 12.204 -1.414 -1.675 1.00 0.00 C ATOM 390 CD2 TYR A 26 10.831 0.569 -1.575 1.00 0.00 C ATOM 391 CE1 TYR A 26 11.790 -1.632 -2.987 1.00 0.00 C ATOM 392 CE2 TYR A 26 10.425 0.353 -2.892 1.00 0.00 C ATOM 393 CZ TYR A 26 10.903 -0.750 -3.593 1.00 0.00 C ATOM 394 OH TYR A 26 10.493 -0.991 -4.878 1.00 0.00 O ATOM 0 H TYR A 26 10.934 -2.126 1.256 1.00 0.00 H new ATOM 0 HA TYR A 26 13.720 -1.452 0.984 1.00 0.00 H new ATOM 0 HB2 TYR A 26 11.148 0.227 1.041 1.00 0.00 H new ATOM 0 HB3 TYR A 26 12.711 0.846 0.548 1.00 0.00 H new ATOM 0 HD1 TYR A 26 12.904 -2.095 -1.214 1.00 0.00 H new ATOM 0 HD2 TYR A 26 10.459 1.426 -1.034 1.00 0.00 H new ATOM 0 HE1 TYR A 26 12.159 -2.487 -3.534 1.00 0.00 H new ATOM 0 HE2 TYR A 26 9.741 1.041 -3.367 1.00 0.00 H new ATOM 0 HH TYR A 26 9.873 -0.287 -5.161 1.00 0.00 H new ATOM 404 N ARG A 27 12.333 -0.580 3.869 1.00 0.00 N ATOM 405 CA ARG A 27 12.755 -0.296 5.275 1.00 0.00 C ATOM 406 C ARG A 27 13.689 -1.428 5.864 1.00 0.00 C ATOM 407 O ARG A 27 13.377 -2.095 6.855 1.00 0.00 O ATOM 408 CB ARG A 27 11.421 -0.103 6.062 1.00 0.00 C ATOM 409 CG ARG A 27 11.537 0.480 7.496 1.00 0.00 C ATOM 410 CD ARG A 27 11.514 2.024 7.624 1.00 0.00 C ATOM 411 NE ARG A 27 12.642 2.733 6.949 1.00 0.00 N ATOM 412 CZ ARG A 27 13.891 2.829 7.407 1.00 0.00 C ATOM 413 NH1 ARG A 27 14.289 2.298 8.534 1.00 0.00 N ATOM 414 NH2 ARG A 27 14.757 3.480 6.690 1.00 0.00 N ATOM 0 H ARG A 27 11.353 -0.852 3.784 1.00 0.00 H new ATOM 0 HA ARG A 27 13.378 0.596 5.348 1.00 0.00 H new ATOM 0 HB2 ARG A 27 10.774 0.552 5.479 1.00 0.00 H new ATOM 0 HB3 ARG A 27 10.921 -1.069 6.127 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.720 0.077 8.094 1.00 0.00 H new ATOM 0 HG3 ARG A 27 12.465 0.116 7.937 1.00 0.00 H new ATOM 0 HD2 ARG A 27 10.575 2.393 7.212 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.522 2.285 8.682 1.00 0.00 H new ATOM 0 HE ARG A 27 12.439 3.185 6.057 1.00 0.00 H new ATOM 0 HH11 ARG A 27 13.630 1.777 9.113 1.00 0.00 H new ATOM 0 HH12 ARG A 27 15.258 2.404 8.834 1.00 0.00 H new ATOM 0 HH21 ARG A 27 14.474 3.900 5.805 1.00 0.00 H new ATOM 0 HH22 ARG A 27 15.720 3.571 7.012 1.00 0.00 H new ATOM 428 N ARG A 28 14.853 -1.628 5.220 1.00 0.00 N ATOM 429 CA ARG A 28 15.825 -2.707 5.500 1.00 0.00 C ATOM 430 C ARG A 28 17.238 -2.295 4.961 1.00 0.00 C ATOM 431 O ARG A 28 18.190 -2.324 5.743 1.00 0.00 O ATOM 432 CB ARG A 28 15.422 -4.077 4.865 1.00 0.00 C ATOM 433 CG ARG A 28 14.097 -4.741 5.317 1.00 0.00 C ATOM 434 CD ARG A 28 13.949 -6.164 4.748 1.00 0.00 C ATOM 435 NE ARG A 28 12.588 -6.712 5.008 1.00 0.00 N ATOM 436 CZ ARG A 28 12.211 -7.965 4.747 1.00 0.00 C ATOM 437 NH1 ARG A 28 13.027 -8.895 4.314 1.00 0.00 N ATOM 438 NH2 ARG A 28 10.968 -8.290 4.931 1.00 0.00 N ATOM 0 H ARG A 28 15.157 -1.020 4.460 1.00 0.00 H new ATOM 0 HA ARG A 28 15.841 -2.840 6.582 1.00 0.00 H new ATOM 0 HB2 ARG A 28 15.372 -3.940 3.785 1.00 0.00 H new ATOM 0 HB3 ARG A 28 16.230 -4.783 5.060 1.00 0.00 H new ATOM 0 HG2 ARG A 28 14.062 -4.779 6.406 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.255 -4.130 4.992 1.00 0.00 H new ATOM 0 HD2 ARG A 28 14.139 -6.150 3.675 1.00 0.00 H new ATOM 0 HD3 ARG A 28 14.698 -6.817 5.196 1.00 0.00 H new ATOM 0 HE ARG A 28 11.895 -6.084 5.415 1.00 0.00 H new ATOM 0 HH11 ARG A 28 14.011 -8.678 4.159 1.00 0.00 H new ATOM 0 HH12 ARG A 28 12.678 -9.836 4.133 1.00 0.00 H new ATOM 0 HH21 ARG A 28 10.303 -7.594 5.268 1.00 0.00 H new ATOM 0 HH22 ARG A 28 10.656 -9.242 4.738 1.00 0.00 H new ATOM 452 N TYR A 29 17.406 -1.940 3.657 1.00 0.00 N ATOM 453 CA TYR A 29 18.754 -1.606 3.085 1.00 0.00 C ATOM 454 C TYR A 29 19.441 -0.326 3.692 1.00 0.00 C ATOM 455 O TYR A 29 20.662 -0.342 3.866 1.00 0.00 O ATOM 456 CB TYR A 29 18.625 -1.515 1.531 1.00 0.00 C ATOM 457 CG TYR A 29 17.681 -0.491 0.854 1.00 0.00 C ATOM 458 CD1 TYR A 29 18.029 0.864 0.771 1.00 0.00 C ATOM 459 CD2 TYR A 29 16.509 -0.932 0.229 1.00 0.00 C ATOM 460 CE1 TYR A 29 17.197 1.767 0.111 1.00 0.00 C ATOM 461 CE2 TYR A 29 15.694 -0.030 -0.454 1.00 0.00 C ATOM 462 CZ TYR A 29 16.029 1.317 -0.499 1.00 0.00 C ATOM 463 OH TYR A 29 15.204 2.191 -1.156 1.00 0.00 O ATOM 0 H TYR A 29 16.641 -1.876 2.986 1.00 0.00 H new ATOM 0 HA TYR A 29 19.430 -2.413 3.369 1.00 0.00 H new ATOM 0 HB2 TYR A 29 19.626 -1.329 1.141 1.00 0.00 H new ATOM 0 HB3 TYR A 29 18.325 -2.502 1.180 1.00 0.00 H new ATOM 0 HD1 TYR A 29 18.947 1.211 1.221 1.00 0.00 H new ATOM 0 HD2 TYR A 29 16.235 -1.976 0.276 1.00 0.00 H new ATOM 0 HE1 TYR A 29 17.458 2.814 0.073 1.00 0.00 H new ATOM 0 HE2 TYR A 29 14.800 -0.380 -0.949 1.00 0.00 H new ATOM 0 HH TYR A 29 14.436 1.704 -1.522 1.00 0.00 H new ATOM 473 N THR A 30 18.698 0.736 4.056 1.00 0.00 N ATOM 474 CA THR A 30 19.190 1.775 5.003 1.00 0.00 C ATOM 475 C THR A 30 18.373 1.631 6.336 1.00 0.00 C ATOM 476 O THR A 30 17.224 2.086 6.395 1.00 0.00 O ATOM 477 CB THR A 30 19.128 3.197 4.361 1.00 0.00 C ATOM 478 OG1 THR A 30 19.519 4.165 5.332 1.00 0.00 O ATOM 479 CG2 THR A 30 17.772 3.687 3.811 1.00 0.00 C ATOM 0 H THR A 30 17.752 0.904 3.712 1.00 0.00 H new ATOM 0 HA THR A 30 20.245 1.631 5.238 1.00 0.00 H new ATOM 0 HB THR A 30 19.789 3.097 3.500 1.00 0.00 H new ATOM 0 HG1 THR A 30 19.484 5.060 4.934 1.00 0.00 H new ATOM 0 HG21 THR A 30 17.888 4.689 3.398 1.00 0.00 H new ATOM 0 HG22 THR A 30 17.430 3.009 3.029 1.00 0.00 H new ATOM 0 HG23 THR A 30 17.039 3.709 4.617 1.00 0.00 H new