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 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 216 N SER A 16 -2.822 -0.032 -3.146 1.00 0.00 N ATOM 217 CA SER A 16 -1.909 -0.007 -1.971 1.00 0.00 C ATOM 218 C SER A 16 -2.086 -1.292 -1.093 1.00 0.00 C ATOM 219 O SER A 16 -2.706 -1.282 -0.026 1.00 0.00 O ATOM 220 CB SER A 16 -2.134 1.283 -1.130 1.00 0.00 C ATOM 221 OG SER A 16 -1.598 2.423 -1.801 1.00 0.00 O ATOM 0 HA SER A 16 -0.883 0.003 -2.338 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.200 1.427 -0.954 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.661 1.174 -0.154 1.00 0.00 H new ATOM 0 HG SER A 16 -1.751 3.224 -1.258 1.00 0.00 H new ATOM 227 N ALA A 17 -1.453 -2.396 -1.525 1.00 0.00 N ATOM 228 CA ALA A 17 -1.067 -3.519 -0.617 1.00 0.00 C ATOM 229 C ALA A 17 0.258 -4.213 -1.086 1.00 0.00 C ATOM 230 O ALA A 17 1.123 -4.453 -0.242 1.00 0.00 O ATOM 231 CB ALA A 17 -2.233 -4.523 -0.510 1.00 0.00 C ATOM 0 H ALA A 17 -1.192 -2.546 -2.499 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.867 -3.113 0.375 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.949 -5.341 0.152 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.112 -4.019 -0.108 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.463 -4.920 -1.499 1.00 0.00 H new ATOM 237 N PHE A 18 0.482 -4.479 -2.396 1.00 0.00 N ATOM 238 CA PHE A 18 1.842 -4.799 -2.938 1.00 0.00 C ATOM 239 C PHE A 18 2.884 -3.627 -2.786 1.00 0.00 C ATOM 240 O PHE A 18 4.040 -3.875 -2.440 1.00 0.00 O ATOM 241 CB PHE A 18 1.644 -5.210 -4.426 1.00 0.00 C ATOM 242 CG PHE A 18 2.860 -5.921 -5.047 1.00 0.00 C ATOM 243 CD1 PHE A 18 2.994 -7.309 -4.942 1.00 0.00 C ATOM 244 CD2 PHE A 18 3.859 -5.182 -5.691 1.00 0.00 C ATOM 245 CE1 PHE A 18 4.118 -7.948 -5.462 1.00 0.00 C ATOM 246 CE2 PHE A 18 4.982 -5.823 -6.209 1.00 0.00 C ATOM 247 CZ PHE A 18 5.111 -7.204 -6.094 1.00 0.00 C ATOM 0 H PHE A 18 -0.254 -4.480 -3.102 1.00 0.00 H new ATOM 0 HA PHE A 18 2.279 -5.610 -2.355 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.777 -5.866 -4.499 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.419 -4.319 -5.012 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.223 -7.888 -4.456 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.759 -4.111 -5.787 1.00 0.00 H new ATOM 0 HE1 PHE A 18 4.219 -9.020 -5.375 1.00 0.00 H new ATOM 0 HE2 PHE A 18 5.753 -5.248 -6.700 1.00 0.00 H new ATOM 0 HZ PHE A 18 5.983 -7.699 -6.496 1.00 0.00 H new ATOM 257 N LEU A 19 2.458 -2.366 -2.969 1.00 0.00 N ATOM 258 CA LEU A 19 3.183 -1.146 -2.499 1.00 0.00 C ATOM 259 C LEU A 19 3.684 -1.197 -1.006 1.00 0.00 C ATOM 260 O LEU A 19 4.829 -0.827 -0.743 1.00 0.00 O ATOM 261 CB LEU A 19 2.198 0.051 -2.708 1.00 0.00 C ATOM 262 CG LEU A 19 1.899 0.594 -4.136 1.00 0.00 C ATOM 263 CD1 LEU A 19 3.169 1.026 -4.889 1.00 0.00 C ATOM 264 CD2 LEU A 19 1.058 -0.343 -5.021 1.00 0.00 C ATOM 0 H LEU A 19 1.587 -2.149 -3.454 1.00 0.00 H new ATOM 0 HA LEU A 19 4.103 -1.050 -3.076 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.243 -0.239 -2.269 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.579 0.886 -2.120 1.00 0.00 H new ATOM 0 HG LEU A 19 1.286 1.475 -3.944 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.898 1.395 -5.878 1.00 0.00 H new ATOM 0 HD12 LEU A 19 3.671 1.817 -4.332 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.839 0.172 -4.992 1.00 0.00 H new ATOM 0 HD21 LEU A 19 0.902 0.120 -5.995 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.582 -1.290 -5.149 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.094 -0.524 -4.546 1.00 0.00 H new ATOM 276 N GLU A 20 2.872 -1.690 -0.046 1.00 0.00 N ATOM 277 CA GLU A 20 3.311 -1.961 1.345 1.00 0.00 C ATOM 278 C GLU A 20 4.241 -3.209 1.515 1.00 0.00 C ATOM 279 O GLU A 20 5.187 -3.118 2.299 1.00 0.00 O ATOM 280 CB GLU A 20 2.038 -2.113 2.223 1.00 0.00 C ATOM 281 CG GLU A 20 1.277 -0.792 2.503 1.00 0.00 C ATOM 282 CD GLU A 20 -0.017 -0.989 3.287 1.00 0.00 C ATOM 283 OE1 GLU A 20 -0.110 -0.868 4.504 1.00 0.00 O ATOM 284 OE2 GLU A 20 -1.062 -1.308 2.476 1.00 0.00 O ATOM 0 H GLU A 20 1.891 -1.913 -0.212 1.00 0.00 H new ATOM 0 HA GLU A 20 3.928 -1.118 1.657 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.358 -2.810 1.734 1.00 0.00 H new ATOM 0 HB3 GLU A 20 2.322 -2.560 3.175 1.00 0.00 H new ATOM 0 HG2 GLU A 20 1.929 -0.117 3.057 1.00 0.00 H new ATOM 0 HG3 GLU A 20 1.047 -0.306 1.555 1.00 0.00 H new ATOM 292 N ARG A 21 4.055 -4.334 0.788 1.00 0.00 N ATOM 293 CA ARG A 21 5.082 -5.415 0.674 1.00 0.00 C ATOM 294 C ARG A 21 6.500 -4.890 0.220 1.00 0.00 C ATOM 295 O ARG A 21 7.510 -5.230 0.843 1.00 0.00 O ATOM 296 CB ARG A 21 4.604 -6.507 -0.331 1.00 0.00 C ATOM 297 CG ARG A 21 3.265 -7.233 -0.031 1.00 0.00 C ATOM 298 CD ARG A 21 2.958 -8.365 -1.042 1.00 0.00 C ATOM 299 NE ARG A 21 1.499 -8.622 -1.237 1.00 0.00 N ATOM 300 CZ ARG A 21 0.702 -9.299 -0.412 1.00 0.00 C ATOM 301 NH1 ARG A 21 1.086 -9.774 0.744 1.00 0.00 N ATOM 302 NH2 ARG A 21 -0.530 -9.493 -0.785 1.00 0.00 N ATOM 0 H ARG A 21 3.200 -4.525 0.265 1.00 0.00 H new ATOM 0 HA ARG A 21 5.193 -5.830 1.676 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.520 -6.043 -1.314 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.386 -7.263 -0.401 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.301 -7.650 0.975 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.452 -6.507 -0.047 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.404 -8.111 -2.004 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.436 -9.283 -0.701 1.00 0.00 H new ATOM 0 HE ARG A 21 1.073 -8.243 -2.083 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.046 -9.634 1.060 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.426 -10.285 1.330 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.854 -9.131 -1.682 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.171 -10.007 -0.181 1.00 0.00 H new ATOM 316 N LEU A 22 6.559 -4.017 -0.809 1.00 0.00 N ATOM 317 CA LEU A 22 7.766 -3.251 -1.184 1.00 0.00 C ATOM 318 C LEU A 22 8.254 -2.245 -0.082 1.00 0.00 C ATOM 319 O LEU A 22 9.464 -2.173 0.136 1.00 0.00 O ATOM 320 CB LEU A 22 7.471 -2.489 -2.511 1.00 0.00 C ATOM 321 CG LEU A 22 7.183 -3.329 -3.787 1.00 0.00 C ATOM 322 CD1 LEU A 22 6.765 -2.404 -4.943 1.00 0.00 C ATOM 323 CD2 LEU A 22 8.390 -4.179 -4.224 1.00 0.00 C ATOM 0 H LEU A 22 5.758 -3.822 -1.410 1.00 0.00 H new ATOM 0 HA LEU A 22 8.579 -3.966 -1.306 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.613 -1.839 -2.339 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.323 -1.843 -2.722 1.00 0.00 H new ATOM 0 HG LEU A 22 6.373 -4.014 -3.538 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.565 -3.001 -5.833 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.865 -1.857 -4.664 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.568 -1.698 -5.153 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.132 -4.744 -5.119 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.236 -3.526 -4.438 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.658 -4.869 -3.424 1.00 0.00 H new ATOM 335 N LYS A 23 7.370 -1.511 0.636 1.00 0.00 N ATOM 336 CA LYS A 23 7.779 -0.664 1.801 1.00 0.00 C ATOM 337 C LYS A 23 8.400 -1.453 3.004 1.00 0.00 C ATOM 338 O LYS A 23 9.361 -0.954 3.593 1.00 0.00 O ATOM 339 CB LYS A 23 6.531 0.137 2.275 1.00 0.00 C ATOM 340 CG LYS A 23 6.212 1.410 1.446 1.00 0.00 C ATOM 341 CD LYS A 23 6.680 2.742 2.078 1.00 0.00 C ATOM 342 CE LYS A 23 8.202 2.879 2.281 1.00 0.00 C ATOM 343 NZ LYS A 23 8.502 4.192 2.915 1.00 0.00 N ATOM 0 H LYS A 23 6.370 -1.483 0.436 1.00 0.00 H new ATOM 0 HA LYS A 23 8.579 -0.010 1.454 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.663 -0.522 2.248 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.678 0.427 3.315 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.674 1.310 0.464 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.135 1.460 1.287 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.339 3.563 1.447 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.190 2.858 3.045 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.570 2.067 2.909 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.716 2.800 1.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.529 4.285 3.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.164 4.960 2.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.023 4.250 3.836 1.00 0.00 H new ATOM 357 N GLU A 24 7.904 -2.658 3.346 1.00 0.00 N ATOM 358 CA GLU A 24 8.561 -3.584 4.301 1.00 0.00 C ATOM 359 C GLU A 24 9.989 -4.042 3.839 1.00 0.00 C ATOM 360 O GLU A 24 10.933 -3.969 4.630 1.00 0.00 O ATOM 361 CB GLU A 24 7.628 -4.817 4.507 1.00 0.00 C ATOM 362 CG GLU A 24 6.288 -4.572 5.251 1.00 0.00 C ATOM 363 CD GLU A 24 6.426 -4.228 6.733 1.00 0.00 C ATOM 364 OE1 GLU A 24 6.534 -5.066 7.622 1.00 0.00 O ATOM 365 OE2 GLU A 24 6.415 -2.885 6.959 1.00 0.00 O ATOM 0 H GLU A 24 7.030 -3.023 2.967 1.00 0.00 H new ATOM 0 HA GLU A 24 8.713 -3.051 5.239 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.399 -5.236 3.527 1.00 0.00 H new ATOM 0 HB3 GLU A 24 8.186 -5.576 5.056 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.756 -3.761 4.753 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.669 -5.464 5.157 1.00 0.00 H new ATOM 373 N ALA A 25 10.156 -4.453 2.562 1.00 0.00 N ATOM 374 CA ALA A 25 11.477 -4.715 1.951 1.00 0.00 C ATOM 375 C ALA A 25 12.437 -3.473 1.922 1.00 0.00 C ATOM 376 O ALA A 25 13.556 -3.590 2.419 1.00 0.00 O ATOM 377 CB ALA A 25 11.200 -5.255 0.533 1.00 0.00 C ATOM 0 H ALA A 25 9.376 -4.613 1.925 1.00 0.00 H new ATOM 0 HA ALA A 25 12.016 -5.437 2.564 1.00 0.00 H new ATOM 0 HB1 ALA A 25 12.145 -5.467 0.033 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.612 -6.171 0.601 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.646 -4.510 -0.038 1.00 0.00 H new ATOM 383 N TYR A 26 12.018 -2.283 1.440 1.00 0.00 N ATOM 384 CA TYR A 26 12.801 -1.017 1.558 1.00 0.00 C ATOM 385 C TYR A 26 13.183 -0.612 3.030 1.00 0.00 C ATOM 386 O TYR A 26 14.305 -0.148 3.252 1.00 0.00 O ATOM 387 CB TYR A 26 11.983 0.139 0.899 1.00 0.00 C ATOM 388 CG TYR A 26 11.578 0.059 -0.595 1.00 0.00 C ATOM 389 CD1 TYR A 26 12.326 -0.647 -1.547 1.00 0.00 C ATOM 390 CD2 TYR A 26 10.408 0.713 -1.003 1.00 0.00 C ATOM 391 CE1 TYR A 26 11.892 -0.730 -2.868 1.00 0.00 C ATOM 392 CE2 TYR A 26 9.976 0.630 -2.324 1.00 0.00 C ATOM 393 CZ TYR A 26 10.714 -0.095 -3.253 1.00 0.00 C ATOM 394 OH TYR A 26 10.268 -0.195 -4.543 1.00 0.00 O ATOM 0 H TYR A 26 11.128 -2.165 0.956 1.00 0.00 H new ATOM 0 HA TYR A 26 13.748 -1.193 1.047 1.00 0.00 H new ATOM 0 HB2 TYR A 26 11.066 0.254 1.476 1.00 0.00 H new ATOM 0 HB3 TYR A 26 12.558 1.056 1.028 1.00 0.00 H new ATOM 0 HD1 TYR A 26 13.246 -1.131 -1.254 1.00 0.00 H new ATOM 0 HD2 TYR A 26 9.837 1.286 -0.287 1.00 0.00 H new ATOM 0 HE1 TYR A 26 12.468 -1.286 -3.593 1.00 0.00 H new ATOM 0 HE2 TYR A 26 9.067 1.129 -2.627 1.00 0.00 H new ATOM 0 HH TYR A 26 9.432 0.307 -4.640 1.00 0.00 H new ATOM 404 N ARG A 27 12.301 -0.834 4.029 1.00 0.00 N ATOM 405 CA ARG A 27 12.631 -0.674 5.475 1.00 0.00 C ATOM 406 C ARG A 27 13.748 -1.652 6.020 1.00 0.00 C ATOM 407 O ARG A 27 14.444 -1.270 6.967 1.00 0.00 O ATOM 408 CB ARG A 27 11.285 -0.823 6.267 1.00 0.00 C ATOM 409 CG ARG A 27 11.007 0.295 7.316 1.00 0.00 C ATOM 410 CD ARG A 27 11.392 0.027 8.786 1.00 0.00 C ATOM 411 NE ARG A 27 12.854 -0.188 8.918 1.00 0.00 N ATOM 412 CZ ARG A 27 13.565 -0.143 10.035 1.00 0.00 C ATOM 413 NH1 ARG A 27 13.078 0.220 11.194 1.00 0.00 N ATOM 414 NH2 ARG A 27 14.818 -0.483 9.957 1.00 0.00 N ATOM 0 H ARG A 27 11.339 -1.129 3.863 1.00 0.00 H new ATOM 0 HA ARG A 27 13.078 0.310 5.619 1.00 0.00 H new ATOM 0 HB2 ARG A 27 10.462 -0.842 5.553 1.00 0.00 H new ATOM 0 HB3 ARG A 27 11.287 -1.786 6.777 1.00 0.00 H new ATOM 0 HG2 ARG A 27 11.533 1.193 6.993 1.00 0.00 H new ATOM 0 HG3 ARG A 27 9.941 0.521 7.287 1.00 0.00 H new ATOM 0 HD2 ARG A 27 11.087 0.870 9.406 1.00 0.00 H new ATOM 0 HD3 ARG A 27 10.857 -0.849 9.153 1.00 0.00 H new ATOM 0 HE ARG A 27 13.365 -0.392 8.059 1.00 0.00 H new ATOM 0 HH11 ARG A 27 12.097 0.489 11.273 1.00 0.00 H new ATOM 0 HH12 ARG A 27 13.679 0.233 12.018 1.00 0.00 H new ATOM 0 HH21 ARG A 27 15.214 -0.769 9.062 1.00 0.00 H new ATOM 0 HH22 ARG A 27 15.405 -0.464 10.791 1.00 0.00 H new ATOM 428 N ARG A 28 13.995 -2.853 5.442 1.00 0.00 N ATOM 429 CA ARG A 28 15.240 -3.638 5.663 1.00 0.00 C ATOM 430 C ARG A 28 16.583 -2.881 5.328 1.00 0.00 C ATOM 431 O ARG A 28 17.593 -3.117 6.001 1.00 0.00 O ATOM 432 CB ARG A 28 15.074 -4.928 4.797 1.00 0.00 C ATOM 433 CG ARG A 28 16.214 -5.983 4.757 1.00 0.00 C ATOM 434 CD ARG A 28 16.600 -6.663 6.086 1.00 0.00 C ATOM 435 NE ARG A 28 17.562 -5.799 6.821 1.00 0.00 N ATOM 436 CZ ARG A 28 18.210 -6.113 7.936 1.00 0.00 C ATOM 437 NH1 ARG A 28 18.124 -7.281 8.523 1.00 0.00 N ATOM 438 NH2 ARG A 28 18.973 -5.203 8.467 1.00 0.00 N ATOM 0 H ARG A 28 13.337 -3.307 4.808 1.00 0.00 H new ATOM 0 HA ARG A 28 15.346 -3.849 6.727 1.00 0.00 H new ATOM 0 HB2 ARG A 28 14.173 -5.436 5.140 1.00 0.00 H new ATOM 0 HB3 ARG A 28 14.890 -4.609 3.771 1.00 0.00 H new ATOM 0 HG2 ARG A 28 15.927 -6.762 4.051 1.00 0.00 H new ATOM 0 HG3 ARG A 28 17.105 -5.501 4.354 1.00 0.00 H new ATOM 0 HD2 ARG A 28 15.710 -6.833 6.692 1.00 0.00 H new ATOM 0 HD3 ARG A 28 17.045 -7.639 5.892 1.00 0.00 H new ATOM 0 HE ARG A 28 17.741 -4.874 6.430 1.00 0.00 H new ATOM 0 HH11 ARG A 28 17.533 -8.010 8.124 1.00 0.00 H new ATOM 0 HH12 ARG A 28 18.648 -7.461 9.379 1.00 0.00 H new ATOM 0 HH21 ARG A 28 19.057 -4.287 8.026 1.00 0.00 H new ATOM 0 HH22 ARG A 28 19.488 -5.406 9.324 1.00 0.00 H new ATOM 452 N TYR A 29 16.596 -2.024 4.296 1.00 0.00 N ATOM 453 CA TYR A 29 17.829 -1.379 3.755 1.00 0.00 C ATOM 454 C TYR A 29 17.972 0.114 4.211 1.00 0.00 C ATOM 455 O TYR A 29 19.074 0.528 4.579 1.00 0.00 O ATOM 456 CB TYR A 29 17.787 -1.509 2.194 1.00 0.00 C ATOM 457 CG TYR A 29 17.604 -2.939 1.634 1.00 0.00 C ATOM 458 CD1 TYR A 29 18.561 -3.932 1.870 1.00 0.00 C ATOM 459 CD2 TYR A 29 16.377 -3.294 1.063 1.00 0.00 C ATOM 460 CE1 TYR A 29 18.276 -5.264 1.575 1.00 0.00 C ATOM 461 CE2 TYR A 29 16.094 -4.625 0.769 1.00 0.00 C ATOM 462 CZ TYR A 29 17.043 -5.610 1.028 1.00 0.00 C ATOM 463 OH TYR A 29 16.753 -6.926 0.792 1.00 0.00 O ATOM 0 H TYR A 29 15.748 -1.748 3.800 1.00 0.00 H new ATOM 0 HA TYR A 29 18.709 -1.885 4.152 1.00 0.00 H new ATOM 0 HB2 TYR A 29 16.973 -0.888 1.820 1.00 0.00 H new ATOM 0 HB3 TYR A 29 18.713 -1.099 1.791 1.00 0.00 H new ATOM 0 HD1 TYR A 29 19.523 -3.666 2.282 1.00 0.00 H new ATOM 0 HD2 TYR A 29 15.644 -2.530 0.849 1.00 0.00 H new ATOM 0 HE1 TYR A 29 19.013 -6.029 1.771 1.00 0.00 H new ATOM 0 HE2 TYR A 29 15.140 -4.893 0.341 1.00 0.00 H new ATOM 0 HH TYR A 29 15.854 -6.999 0.410 1.00 0.00 H new ATOM 473 N THR A 30 16.892 0.921 4.178 1.00 0.00 N ATOM 474 CA THR A 30 16.872 2.319 4.694 1.00 0.00 C ATOM 475 C THR A 30 15.885 2.397 5.917 1.00 0.00 C ATOM 476 O THR A 30 14.759 1.906 5.781 1.00 0.00 O ATOM 477 CB THR A 30 16.409 3.261 3.545 1.00 0.00 C ATOM 478 OG1 THR A 30 17.294 3.142 2.437 1.00 0.00 O ATOM 479 CG2 THR A 30 16.395 4.750 3.909 1.00 0.00 C ATOM 0 H THR A 30 15.997 0.624 3.790 1.00 0.00 H new ATOM 0 HA THR A 30 17.863 2.627 5.028 1.00 0.00 H new ATOM 0 HB THR A 30 15.390 2.945 3.324 1.00 0.00 H new ATOM 0 HG1 THR A 30 16.997 3.736 1.716 1.00 0.00 H new ATOM 0 HG21 THR A 30 16.060 5.331 3.050 1.00 0.00 H new ATOM 0 HG22 THR A 30 15.715 4.914 4.745 1.00 0.00 H new ATOM 0 HG23 THR A 30 17.400 5.065 4.191 1.00 0.00 H new