USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 125 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 15 HIS : no HD1:sc= -0.0744 X(o=-0.074,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 97 N CYS A 7 15.118 0.500 -5.632 1.00 42.14 N ATOM 98 CA CYS A 7 16.009 -0.581 -6.034 1.00 31.10 C ATOM 99 C CYS A 7 15.700 -1.857 -5.257 1.00 61.42 C ATOM 100 O CYS A 7 15.651 -1.850 -4.026 1.00 74.22 O ATOM 101 CB CYS A 7 17.468 -0.177 -5.815 1.00 34.31 C ATOM 102 SG CYS A 7 18.534 -0.423 -7.270 1.00 63.11 S ATOM 0 HA CYS A 7 15.849 -0.775 -7.095 1.00 31.10 H new ATOM 0 HB2 CYS A 7 17.503 0.873 -5.525 1.00 34.31 H new ATOM 0 HB3 CYS A 7 17.872 -0.751 -4.981 1.00 34.31 H new ATOM 107 N ILE A 8 15.495 -2.951 -5.983 1.00 62.01 N ATOM 108 CA ILE A 8 15.193 -4.235 -5.362 1.00 40.43 C ATOM 109 C ILE A 8 15.624 -5.393 -6.255 1.00 1.40 C ATOM 110 O ILE A 8 16.012 -5.192 -7.406 1.00 44.23 O ATOM 111 CB ILE A 8 13.690 -4.372 -5.054 1.00 34.03 C ATOM 112 CG1 ILE A 8 12.858 -3.949 -6.266 1.00 62.21 C ATOM 113 CG2 ILE A 8 13.322 -3.539 -3.836 1.00 14.54 C ATOM 114 CD1 ILE A 8 11.389 -4.290 -6.140 1.00 43.32 C ATOM 0 H ILE A 8 15.533 -2.974 -7.002 1.00 62.01 H new ATOM 0 HA ILE A 8 15.753 -4.272 -4.427 1.00 40.43 H new ATOM 0 HB ILE A 8 13.473 -5.417 -4.835 1.00 34.03 H new ATOM 0 HG12 ILE A 8 12.962 -2.874 -6.410 1.00 62.21 H new ATOM 0 HG13 ILE A 8 13.259 -4.431 -7.158 1.00 62.21 H new ATOM 0 HG21 ILE A 8 12.257 -3.646 -3.631 1.00 14.54 H new ATOM 0 HG22 ILE A 8 13.894 -3.882 -2.974 1.00 14.54 H new ATOM 0 HG23 ILE A 8 13.551 -2.491 -4.029 1.00 14.54 H new ATOM 0 HD11 ILE A 8 10.861 -3.961 -7.035 1.00 43.32 H new ATOM 0 HD12 ILE A 8 11.274 -5.368 -6.027 1.00 43.32 H new ATOM 0 HD13 ILE A 8 10.972 -3.787 -5.267 1.00 43.32 H new ATOM 126 N PHE A 9 15.553 -6.607 -5.717 1.00 40.41 N ATOM 127 CA PHE A 9 15.935 -7.798 -6.465 1.00 44.13 C ATOM 128 C PHE A 9 14.798 -8.260 -7.371 1.00 70.42 C ATOM 129 O PHE A 9 13.625 -8.005 -7.094 1.00 11.25 O ATOM 130 CB PHE A 9 16.329 -8.924 -5.507 1.00 2.41 C ATOM 131 CG PHE A 9 17.789 -9.272 -5.559 1.00 51.02 C ATOM 132 CD1 PHE A 9 18.704 -8.603 -4.761 1.00 34.02 C ATOM 133 CD2 PHE A 9 18.248 -10.269 -6.405 1.00 42.30 C ATOM 134 CE1 PHE A 9 20.048 -8.921 -4.808 1.00 52.01 C ATOM 135 CE2 PHE A 9 19.591 -10.591 -6.455 1.00 74.53 C ATOM 136 CZ PHE A 9 20.492 -9.917 -5.655 1.00 72.24 C ATOM 0 H PHE A 9 15.234 -6.791 -4.766 1.00 40.41 H new ATOM 0 HA PHE A 9 16.792 -7.545 -7.089 1.00 44.13 H new ATOM 0 HB2 PHE A 9 16.069 -8.632 -4.489 1.00 2.41 H new ATOM 0 HB3 PHE A 9 15.743 -9.812 -5.743 1.00 2.41 H new ATOM 0 HD1 PHE A 9 18.363 -7.824 -4.095 1.00 34.02 H new ATOM 0 HD2 PHE A 9 17.548 -10.801 -7.033 1.00 42.30 H new ATOM 0 HE1 PHE A 9 20.751 -8.391 -4.182 1.00 52.01 H new ATOM 0 HE2 PHE A 9 19.936 -11.369 -7.120 1.00 74.53 H new ATOM 0 HZ PHE A 9 21.542 -10.168 -5.692 1.00 72.24 H new ATOM 146 N CYS A 10 15.152 -8.943 -8.455 1.00 21.03 N ATOM 147 CA CYS A 10 14.162 -9.441 -9.403 1.00 51.01 C ATOM 148 C CYS A 10 14.792 -10.438 -10.372 1.00 54.41 C ATOM 149 O CYS A 10 15.940 -10.278 -10.786 1.00 3.33 O ATOM 150 CB CYS A 10 13.540 -8.279 -10.180 1.00 61.12 C ATOM 151 SG CYS A 10 14.679 -6.887 -10.474 1.00 75.32 S ATOM 0 H CYS A 10 16.117 -9.164 -8.699 1.00 21.03 H new ATOM 0 HA CYS A 10 13.380 -9.952 -8.841 1.00 51.01 H new ATOM 0 HB2 CYS A 10 13.180 -8.649 -11.140 1.00 61.12 H new ATOM 0 HB3 CYS A 10 12.671 -7.914 -9.633 1.00 61.12 H new ATOM 156 N CYS A 11 14.030 -11.467 -10.731 1.00 0.41 N ATOM 157 CA CYS A 11 14.511 -12.490 -11.651 1.00 13.11 C ATOM 158 C CYS A 11 14.092 -12.174 -13.084 1.00 14.34 C ATOM 159 O CYS A 11 13.049 -12.629 -13.552 1.00 25.40 O ATOM 160 CB CYS A 11 13.976 -13.864 -11.243 1.00 2.22 C ATOM 161 SG CYS A 11 14.790 -14.574 -9.776 1.00 4.51 S ATOM 0 H CYS A 11 13.077 -11.614 -10.398 1.00 0.41 H new ATOM 0 HA CYS A 11 15.600 -12.502 -11.604 1.00 13.11 H new ATOM 0 HB2 CYS A 11 12.907 -13.782 -11.048 1.00 2.22 H new ATOM 0 HB3 CYS A 11 14.096 -14.552 -12.080 1.00 2.22 H new ATOM 166 N GLY A 12 14.913 -11.389 -13.775 1.00 14.33 N ATOM 167 CA GLY A 12 14.612 -11.025 -15.147 1.00 75.24 C ATOM 168 C GLY A 12 14.411 -9.533 -15.320 1.00 54.02 C ATOM 169 O GLY A 12 13.431 -9.097 -15.926 1.00 15.41 O ATOM 0 H GLY A 12 15.781 -10.999 -13.409 1.00 14.33 H new ATOM 0 HA2 GLY A 12 15.424 -11.357 -15.794 1.00 75.24 H new ATOM 0 HA3 GLY A 12 13.713 -11.550 -15.470 1.00 75.24 H new ATOM 173 N CYS A 13 15.338 -8.746 -14.786 1.00 23.34 N ATOM 174 CA CYS A 13 15.259 -7.294 -14.881 1.00 43.45 C ATOM 175 C CYS A 13 16.625 -6.694 -15.201 1.00 65.25 C ATOM 176 O CYS A 13 17.656 -7.350 -15.045 1.00 54.12 O ATOM 177 CB CYS A 13 14.724 -6.704 -13.575 1.00 41.31 C ATOM 178 SG CYS A 13 15.710 -7.136 -12.105 1.00 62.51 S ATOM 0 H CYS A 13 16.155 -9.091 -14.282 1.00 23.34 H new ATOM 0 HA CYS A 13 14.574 -7.045 -15.691 1.00 43.45 H new ATOM 0 HB2 CYS A 13 14.686 -5.619 -13.668 1.00 41.31 H new ATOM 0 HB3 CYS A 13 13.700 -7.047 -13.426 1.00 41.31 H new ATOM 183 N CYS A 14 16.626 -5.443 -15.650 1.00 33.42 N ATOM 184 CA CYS A 14 17.864 -4.753 -15.992 1.00 30.11 C ATOM 185 C CYS A 14 18.866 -5.715 -16.624 1.00 11.03 C ATOM 186 O CYS A 14 20.056 -5.682 -16.311 1.00 11.02 O ATOM 187 CB CYS A 14 18.474 -4.109 -14.745 1.00 63.31 C ATOM 188 SG CYS A 14 19.082 -5.305 -13.513 1.00 20.02 S ATOM 0 H CYS A 14 15.782 -4.886 -15.785 1.00 33.42 H new ATOM 0 HA CYS A 14 17.629 -3.974 -16.717 1.00 30.11 H new ATOM 0 HB2 CYS A 14 19.299 -3.465 -15.048 1.00 63.31 H new ATOM 0 HB3 CYS A 14 17.726 -3.469 -14.277 1.00 63.31 H new ATOM 193 N HIS A 15 18.374 -6.572 -17.513 1.00 63.24 N ATOM 194 CA HIS A 15 19.227 -7.543 -18.191 1.00 10.32 C ATOM 195 C HIS A 15 19.814 -8.538 -17.194 1.00 51.14 C ATOM 196 O HIS A 15 21.033 -8.634 -17.044 1.00 73.41 O ATOM 197 CB HIS A 15 20.352 -6.830 -18.942 1.00 32.35 C ATOM 198 CG HIS A 15 20.924 -7.634 -20.068 1.00 70.51 C ATOM 199 ND1 HIS A 15 22.275 -7.704 -20.333 1.00 13.10 N ATOM 200 CD2 HIS A 15 20.318 -8.409 -20.999 1.00 45.51 C ATOM 201 CE1 HIS A 15 22.476 -8.483 -21.381 1.00 25.54 C ATOM 202 NE2 HIS A 15 21.305 -8.925 -21.803 1.00 41.22 N ATOM 0 H HIS A 15 17.391 -6.614 -17.781 1.00 63.24 H new ATOM 0 HA HIS A 15 18.615 -8.091 -18.907 1.00 10.32 H new ATOM 0 HB2 HIS A 15 19.974 -5.887 -19.336 1.00 32.35 H new ATOM 0 HB3 HIS A 15 21.149 -6.586 -18.239 1.00 32.35 H new ATOM 0 HD2 HIS A 15 19.257 -8.588 -21.092 1.00 45.51 H new ATOM 0 HE1 HIS A 15 23.435 -8.718 -21.818 1.00 25.54 H new ATOM 0 HE2 HIS A 15 21.158 -9.548 -22.597 1.00 41.22 H new ATOM 210 N ARG A 16 18.941 -9.274 -16.516 1.00 11.02 N ATOM 211 CA ARG A 16 19.374 -10.259 -15.532 1.00 73.33 C ATOM 212 C ARG A 16 18.371 -11.406 -15.434 1.00 62.54 C ATOM 213 O ARG A 16 17.562 -11.460 -14.508 1.00 43.22 O ATOM 214 CB ARG A 16 19.547 -9.602 -14.162 1.00 53.11 C ATOM 215 CG ARG A 16 20.600 -10.272 -13.293 1.00 71.34 C ATOM 216 CD ARG A 16 21.888 -9.466 -13.259 1.00 4.14 C ATOM 217 NE ARG A 16 21.679 -8.121 -12.729 1.00 73.12 N ATOM 218 CZ ARG A 16 22.664 -7.258 -12.504 1.00 34.41 C ATOM 219 NH1 ARG A 16 23.918 -7.598 -12.761 1.00 63.23 N ATOM 220 NH2 ARG A 16 22.393 -6.053 -12.020 1.00 10.44 N ATOM 0 H ARG A 16 17.930 -9.207 -16.630 1.00 11.02 H new ATOM 0 HA ARG A 16 20.333 -10.663 -15.857 1.00 73.33 H new ATOM 0 HB2 ARG A 16 19.816 -8.555 -14.302 1.00 53.11 H new ATOM 0 HB3 ARG A 16 18.592 -9.618 -13.638 1.00 53.11 H new ATOM 0 HG2 ARG A 16 20.216 -10.390 -12.280 1.00 71.34 H new ATOM 0 HG3 ARG A 16 20.805 -11.272 -13.674 1.00 71.34 H new ATOM 0 HD2 ARG A 16 22.625 -9.986 -12.647 1.00 4.14 H new ATOM 0 HD3 ARG A 16 22.300 -9.399 -14.266 1.00 4.14 H new ATOM 0 HE ARG A 16 20.725 -7.828 -12.520 1.00 73.12 H new ATOM 0 HH11 ARG A 16 24.129 -8.524 -13.133 1.00 63.23 H new ATOM 0 HH12 ARG A 16 24.672 -6.934 -12.587 1.00 63.23 H new ATOM 0 HH21 ARG A 16 21.428 -5.789 -11.820 1.00 10.44 H new ATOM 0 HH22 ARG A 16 23.149 -5.391 -11.847 1.00 10.44 H new ATOM 234 N SER A 17 18.431 -12.322 -16.397 1.00 12.42 N ATOM 235 CA SER A 17 17.526 -13.464 -16.423 1.00 23.50 C ATOM 236 C SER A 17 17.540 -14.197 -15.084 1.00 71.24 C ATOM 237 O SER A 17 16.494 -14.418 -14.473 1.00 63.35 O ATOM 238 CB SER A 17 17.916 -14.426 -17.547 1.00 52.45 C ATOM 239 OG SER A 17 16.977 -15.480 -17.664 1.00 64.33 O ATOM 0 H SER A 17 19.097 -12.294 -17.169 1.00 12.42 H new ATOM 0 HA SER A 17 16.517 -13.093 -16.606 1.00 23.50 H new ATOM 0 HB2 SER A 17 17.977 -13.883 -18.490 1.00 52.45 H new ATOM 0 HB3 SER A 17 18.906 -14.837 -17.351 1.00 52.45 H new ATOM 0 HG SER A 17 17.248 -16.080 -18.390 1.00 64.33 H new ATOM 245 N LYS A 18 18.732 -14.573 -14.635 1.00 43.45 N ATOM 246 CA LYS A 18 18.886 -15.281 -13.369 1.00 40.50 C ATOM 247 C LYS A 18 18.158 -14.550 -12.246 1.00 43.31 C ATOM 248 O LYS A 18 17.030 -14.895 -11.895 1.00 73.05 O ATOM 249 CB LYS A 18 20.368 -15.427 -13.020 1.00 22.41 C ATOM 250 CG LYS A 18 20.613 -15.985 -11.628 1.00 51.33 C ATOM 251 CD LYS A 18 21.493 -17.222 -11.670 1.00 33.24 C ATOM 252 CE LYS A 18 20.676 -18.478 -11.932 1.00 72.00 C ATOM 253 NZ LYS A 18 20.630 -19.368 -10.739 1.00 13.14 N ATOM 0 H LYS A 18 19.607 -14.399 -15.129 1.00 43.45 H new ATOM 0 HA LYS A 18 18.446 -16.272 -13.479 1.00 40.50 H new ATOM 0 HB2 LYS A 18 20.843 -16.080 -13.753 1.00 22.41 H new ATOM 0 HB3 LYS A 18 20.850 -14.453 -13.102 1.00 22.41 H new ATOM 0 HG2 LYS A 18 21.084 -15.223 -11.007 1.00 51.33 H new ATOM 0 HG3 LYS A 18 19.660 -16.231 -11.161 1.00 51.33 H new ATOM 0 HD2 LYS A 18 22.247 -17.108 -12.449 1.00 33.24 H new ATOM 0 HD3 LYS A 18 22.025 -17.324 -10.724 1.00 33.24 H new ATOM 0 HE2 LYS A 18 19.661 -18.199 -12.216 1.00 72.00 H new ATOM 0 HE3 LYS A 18 21.105 -19.021 -12.774 1.00 72.00 H new ATOM 0 HZ1 LYS A 18 20.064 -20.213 -10.958 1.00 13.14 H new ATOM 0 HZ2 LYS A 18 21.596 -19.655 -10.483 1.00 13.14 H new ATOM 0 HZ3 LYS A 18 20.198 -18.858 -9.942 1.00 13.14 H new ATOM 267 N CYS A 19 18.810 -13.537 -11.685 1.00 53.40 N ATOM 268 CA CYS A 19 18.226 -12.755 -10.602 1.00 35.01 C ATOM 269 C CYS A 19 19.208 -11.701 -10.100 1.00 30.21 C ATOM 270 O CYS A 19 20.270 -12.028 -9.573 1.00 22.12 O ATOM 271 CB CYS A 19 17.811 -13.673 -9.450 1.00 42.41 C ATOM 272 SG CYS A 19 16.096 -13.429 -8.884 1.00 44.43 S ATOM 0 H CYS A 19 19.745 -13.238 -11.963 1.00 53.40 H new ATOM 0 HA CYS A 19 17.343 -12.246 -10.989 1.00 35.01 H new ATOM 0 HB2 CYS A 19 17.935 -14.710 -9.763 1.00 42.41 H new ATOM 0 HB3 CYS A 19 18.486 -13.511 -8.610 1.00 42.41 H new ATOM 277 N GLY A 20 18.843 -10.434 -10.267 1.00 10.32 N ATOM 278 CA GLY A 20 19.703 -9.350 -9.825 1.00 60.33 C ATOM 279 C GLY A 20 18.920 -8.187 -9.250 1.00 51.52 C ATOM 280 O GLY A 20 17.689 -8.182 -9.280 1.00 63.43 O ATOM 0 H GLY A 20 17.968 -10.138 -10.700 1.00 10.32 H new ATOM 0 HA2 GLY A 20 20.397 -9.725 -9.072 1.00 60.33 H new ATOM 0 HA3 GLY A 20 20.303 -9.000 -10.665 1.00 60.33 H new ATOM 284 N MET A 21 19.634 -7.198 -8.723 1.00 65.31 N ATOM 285 CA MET A 21 18.998 -6.024 -8.138 1.00 13.15 C ATOM 286 C MET A 21 19.091 -4.828 -9.079 1.00 44.21 C ATOM 287 O MET A 21 20.179 -4.463 -9.529 1.00 53.43 O ATOM 288 CB MET A 21 19.645 -5.682 -6.794 1.00 64.53 C ATOM 289 CG MET A 21 18.917 -4.591 -6.027 1.00 72.40 C ATOM 290 SD MET A 21 20.036 -3.348 -5.354 1.00 25.01 S ATOM 291 CE MET A 21 19.467 -3.263 -3.659 1.00 31.03 C ATOM 0 H MET A 21 20.653 -7.186 -8.689 1.00 65.31 H new ATOM 0 HA MET A 21 17.945 -6.256 -7.977 1.00 13.15 H new ATOM 0 HB2 MET A 21 19.684 -6.582 -6.180 1.00 64.53 H new ATOM 0 HB3 MET A 21 20.675 -5.368 -6.966 1.00 64.53 H new ATOM 0 HG2 MET A 21 18.198 -4.107 -6.687 1.00 72.40 H new ATOM 0 HG3 MET A 21 18.349 -5.042 -5.213 1.00 72.40 H new ATOM 0 HE1 MET A 21 20.064 -2.534 -3.111 1.00 31.03 H new ATOM 0 HE2 MET A 21 18.420 -2.962 -3.641 1.00 31.03 H new ATOM 0 HE3 MET A 21 19.571 -4.242 -3.191 1.00 31.03 H new ATOM 301 N CYS A 22 17.946 -4.221 -9.374 1.00 64.23 N ATOM 302 CA CYS A 22 17.899 -3.066 -10.263 1.00 25.24 C ATOM 303 C CYS A 22 16.979 -1.987 -9.703 1.00 10.51 C ATOM 304 O CYS A 22 16.127 -2.259 -8.857 1.00 14.22 O ATOM 305 CB CYS A 22 17.422 -3.487 -11.654 1.00 63.40 C ATOM 306 SG CYS A 22 17.781 -5.225 -12.070 1.00 4.44 S ATOM 0 H CYS A 22 17.038 -4.510 -9.010 1.00 64.23 H new ATOM 0 HA CYS A 22 18.906 -2.656 -10.340 1.00 25.24 H new ATOM 0 HB2 CYS A 22 16.347 -3.323 -11.723 1.00 63.40 H new ATOM 0 HB3 CYS A 22 17.891 -2.842 -12.398 1.00 63.40 H new ATOM 311 N CYS A 23 17.157 -0.758 -10.180 1.00 65.42 N ATOM 312 CA CYS A 23 16.344 0.364 -9.729 1.00 33.12 C ATOM 313 C CYS A 23 15.313 0.748 -10.786 1.00 3.44 C ATOM 314 O CYS A 23 15.554 0.607 -11.985 1.00 34.11 O ATOM 315 CB CYS A 23 17.232 1.567 -9.404 1.00 60.24 C ATOM 316 SG CYS A 23 18.687 1.164 -8.385 1.00 34.24 S ATOM 0 H CYS A 23 17.858 -0.515 -10.880 1.00 65.42 H new ATOM 0 HA CYS A 23 15.815 0.058 -8.826 1.00 33.12 H new ATOM 0 HB2 CYS A 23 17.569 2.019 -10.337 1.00 60.24 H new ATOM 0 HB3 CYS A 23 16.634 2.316 -8.885 1.00 60.24 H new ATOM 321 N LYS A 24 14.163 1.237 -10.333 1.00 71.23 N ATOM 322 CA LYS A 24 13.095 1.645 -11.238 1.00 21.12 C ATOM 323 C LYS A 24 13.560 2.768 -12.158 1.00 4.32 C ATOM 324 O LYS A 24 12.944 3.037 -13.189 1.00 53.11 O ATOM 325 CB LYS A 24 11.870 2.098 -10.441 1.00 33.10 C ATOM 326 CG LYS A 24 10.549 1.728 -11.094 1.00 62.53 C ATOM 327 CD LYS A 24 9.489 2.789 -10.850 1.00 11.11 C ATOM 328 CE LYS A 24 9.757 4.043 -11.669 1.00 63.44 C ATOM 329 NZ LYS A 24 8.827 5.149 -11.310 1.00 23.23 N ATOM 0 H LYS A 24 13.947 1.360 -9.344 1.00 71.23 H new ATOM 0 HA LYS A 24 12.825 0.786 -11.852 1.00 21.12 H new ATOM 0 HB2 LYS A 24 11.910 1.655 -9.446 1.00 33.10 H new ATOM 0 HB3 LYS A 24 11.911 3.179 -10.311 1.00 33.10 H new ATOM 0 HG2 LYS A 24 10.696 1.599 -12.166 1.00 62.53 H new ATOM 0 HG3 LYS A 24 10.204 0.771 -10.702 1.00 62.53 H new ATOM 0 HD2 LYS A 24 8.507 2.390 -11.105 1.00 11.11 H new ATOM 0 HD3 LYS A 24 9.464 3.043 -9.790 1.00 11.11 H new ATOM 0 HE2 LYS A 24 10.785 4.367 -11.510 1.00 63.44 H new ATOM 0 HE3 LYS A 24 9.655 3.813 -12.730 1.00 63.44 H new ATOM 0 HZ1 LYS A 24 9.042 5.985 -11.890 1.00 23.23 H new ATOM 0 HZ2 LYS A 24 7.847 4.849 -11.485 1.00 23.23 H new ATOM 0 HZ3 LYS A 24 8.942 5.386 -10.304 1.00 23.23 H new ATOM 343 N THR A 25 14.655 3.423 -11.779 1.00 35.22 N ATOM 344 CA THR A 25 15.203 4.518 -12.570 1.00 31.42 C ATOM 345 C THR A 25 14.092 5.377 -13.163 1.00 11.45 C ATOM 346 O THR A 25 14.138 6.606 -13.089 1.00 51.31 O ATOM 347 CB THR A 25 16.096 3.994 -13.710 1.00 55.43 C ATOM 348 OG1 THR A 25 16.796 5.083 -14.323 1.00 35.33 O ATOM 349 CG2 THR A 25 15.266 3.265 -14.756 1.00 72.13 C ATOM 0 H THR A 25 15.179 3.213 -10.929 1.00 35.22 H new ATOM 0 HA THR A 25 15.807 5.125 -11.895 1.00 31.42 H new ATOM 0 HB THR A 25 16.815 3.293 -13.286 1.00 55.43 H new ATOM 0 HG1 THR A 25 17.363 4.742 -15.046 1.00 35.33 H new ATOM 0 HG21 THR A 25 15.918 2.904 -15.551 1.00 72.13 H new ATOM 0 HG22 THR A 25 14.757 2.420 -14.292 1.00 72.13 H new ATOM 0 HG23 THR A 25 14.527 3.948 -15.175 1.00 72.13 H new