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=-0.00493 X(o=-0.0049,f=-0.11) 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 -39:sc= 0.355 USER MOD ----------------------------------------------------------------- ATOM 97 N CYS A 7 14.678 0.394 -5.843 1.00 63.31 N ATOM 98 CA CYS A 7 15.774 -0.537 -6.086 1.00 74.10 C ATOM 99 C CYS A 7 15.610 -1.800 -5.245 1.00 21.34 C ATOM 100 O CYS A 7 15.563 -1.738 -4.016 1.00 41.14 O ATOM 101 CB CYS A 7 17.115 0.127 -5.773 1.00 13.42 C ATOM 102 SG CYS A 7 18.344 -0.010 -7.110 1.00 55.23 S ATOM 0 HA CYS A 7 15.753 -0.817 -7.139 1.00 74.10 H new ATOM 0 HB2 CYS A 7 16.944 1.182 -5.558 1.00 13.42 H new ATOM 0 HB3 CYS A 7 17.527 -0.320 -4.868 1.00 13.42 H new ATOM 107 N ILE A 8 15.526 -2.944 -5.915 1.00 65.25 N ATOM 108 CA ILE A 8 15.370 -4.221 -5.231 1.00 23.35 C ATOM 109 C ILE A 8 15.754 -5.384 -6.140 1.00 45.41 C ATOM 110 O ILE A 8 16.123 -5.185 -7.298 1.00 43.30 O ATOM 111 CB ILE A 8 13.924 -4.424 -4.740 1.00 70.41 C ATOM 112 CG1 ILE A 8 12.938 -3.771 -5.710 1.00 73.32 C ATOM 113 CG2 ILE A 8 13.754 -3.854 -3.340 1.00 65.22 C ATOM 114 CD1 ILE A 8 13.057 -4.283 -7.129 1.00 33.12 C ATOM 0 H ILE A 8 15.563 -3.012 -6.932 1.00 65.25 H new ATOM 0 HA ILE A 8 16.038 -4.200 -4.370 1.00 23.35 H new ATOM 0 HB ILE A 8 13.715 -5.493 -4.703 1.00 70.41 H new ATOM 0 HG12 ILE A 8 11.922 -3.944 -5.354 1.00 73.32 H new ATOM 0 HG13 ILE A 8 13.098 -2.693 -5.707 1.00 73.32 H new ATOM 0 HG21 ILE A 8 12.727 -4.005 -3.008 1.00 65.22 H new ATOM 0 HG22 ILE A 8 14.435 -4.360 -2.656 1.00 65.22 H new ATOM 0 HG23 ILE A 8 13.978 -2.787 -3.352 1.00 65.22 H new ATOM 0 HD11 ILE A 8 12.328 -3.776 -7.761 1.00 33.12 H new ATOM 0 HD12 ILE A 8 14.061 -4.086 -7.504 1.00 33.12 H new ATOM 0 HD13 ILE A 8 12.868 -5.356 -7.146 1.00 33.12 H new ATOM 126 N PHE A 9 15.664 -6.599 -5.608 1.00 43.42 N ATOM 127 CA PHE A 9 16.002 -7.794 -6.372 1.00 12.42 C ATOM 128 C PHE A 9 14.874 -8.162 -7.332 1.00 23.22 C ATOM 129 O PHE A 9 13.713 -7.820 -7.105 1.00 62.23 O ATOM 130 CB PHE A 9 16.286 -8.964 -5.429 1.00 1.41 C ATOM 131 CG PHE A 9 17.728 -9.388 -5.416 1.00 55.35 C ATOM 132 CD1 PHE A 9 18.196 -10.321 -6.327 1.00 61.42 C ATOM 133 CD2 PHE A 9 18.613 -8.854 -4.495 1.00 61.41 C ATOM 134 CE1 PHE A 9 19.522 -10.714 -6.319 1.00 52.25 C ATOM 135 CE2 PHE A 9 19.940 -9.243 -4.483 1.00 12.33 C ATOM 136 CZ PHE A 9 20.393 -10.173 -5.395 1.00 64.41 C ATOM 0 H PHE A 9 15.360 -6.781 -4.652 1.00 43.42 H new ATOM 0 HA PHE A 9 16.898 -7.581 -6.956 1.00 12.42 H new ATOM 0 HB2 PHE A 9 15.988 -8.686 -4.418 1.00 1.41 H new ATOM 0 HB3 PHE A 9 15.668 -9.813 -5.721 1.00 1.41 H new ATOM 0 HD1 PHE A 9 17.518 -10.746 -7.052 1.00 61.42 H new ATOM 0 HD2 PHE A 9 18.263 -8.126 -3.778 1.00 61.41 H new ATOM 0 HE1 PHE A 9 19.875 -11.442 -7.034 1.00 52.25 H new ATOM 0 HE2 PHE A 9 20.621 -8.819 -3.760 1.00 12.33 H new ATOM 0 HZ PHE A 9 21.429 -10.478 -5.386 1.00 64.41 H new ATOM 146 N CYS A 10 15.225 -8.862 -8.406 1.00 52.24 N ATOM 147 CA CYS A 10 14.245 -9.277 -9.403 1.00 1.43 C ATOM 148 C CYS A 10 14.843 -10.304 -10.359 1.00 41.23 C ATOM 149 O CYS A 10 15.993 -10.181 -10.780 1.00 42.55 O ATOM 150 CB CYS A 10 13.742 -8.064 -10.189 1.00 31.44 C ATOM 151 SG CYS A 10 14.973 -6.734 -10.373 1.00 15.24 S ATOM 0 H CYS A 10 16.181 -9.154 -8.608 1.00 52.24 H new ATOM 0 HA CYS A 10 13.406 -9.738 -8.882 1.00 1.43 H new ATOM 0 HB2 CYS A 10 13.426 -8.392 -11.179 1.00 31.44 H new ATOM 0 HB3 CYS A 10 12.860 -7.662 -9.690 1.00 31.44 H new ATOM 156 N CYS A 11 14.055 -11.319 -10.697 1.00 13.32 N ATOM 157 CA CYS A 11 14.504 -12.368 -11.603 1.00 24.51 C ATOM 158 C CYS A 11 14.102 -12.055 -13.042 1.00 11.01 C ATOM 159 O CYS A 11 13.071 -12.520 -13.524 1.00 34.02 O ATOM 160 CB CYS A 11 13.921 -13.719 -11.182 1.00 51.31 C ATOM 161 SG CYS A 11 14.744 -14.466 -9.738 1.00 11.51 S ATOM 0 H CYS A 11 13.101 -11.437 -10.356 1.00 13.32 H new ATOM 0 HA CYS A 11 15.592 -12.416 -11.551 1.00 24.51 H new ATOM 0 HB2 CYS A 11 12.862 -13.592 -10.958 1.00 51.31 H new ATOM 0 HB3 CYS A 11 13.988 -14.410 -12.023 1.00 51.31 H new ATOM 166 N GLY A 12 14.926 -11.263 -13.722 1.00 32.23 N ATOM 167 CA GLY A 12 14.640 -10.901 -15.098 1.00 22.44 C ATOM 168 C GLY A 12 14.509 -9.403 -15.287 1.00 62.42 C ATOM 169 O GLY A 12 13.638 -8.936 -16.022 1.00 31.33 O ATOM 0 H GLY A 12 15.786 -10.866 -13.344 1.00 32.23 H new ATOM 0 HA2 GLY A 12 15.434 -11.277 -15.742 1.00 22.44 H new ATOM 0 HA3 GLY A 12 13.717 -11.386 -15.414 1.00 22.44 H new ATOM 173 N CYS A 13 15.376 -8.646 -14.624 1.00 32.21 N ATOM 174 CA CYS A 13 15.354 -7.192 -14.720 1.00 74.21 C ATOM 175 C CYS A 13 16.723 -6.652 -15.125 1.00 32.41 C ATOM 176 O CYS A 13 17.725 -7.366 -15.070 1.00 74.25 O ATOM 177 CB CYS A 13 14.926 -6.578 -13.386 1.00 55.32 C ATOM 178 SG CYS A 13 16.036 -6.969 -11.996 1.00 64.24 S ATOM 0 H CYS A 13 16.104 -9.016 -14.013 1.00 32.21 H new ATOM 0 HA CYS A 13 14.632 -6.915 -15.488 1.00 74.21 H new ATOM 0 HB2 CYS A 13 14.870 -5.495 -13.498 1.00 55.32 H new ATOM 0 HB3 CYS A 13 13.922 -6.926 -13.144 1.00 55.32 H new ATOM 183 N CYS A 14 16.757 -5.387 -15.531 1.00 71.34 N ATOM 184 CA CYS A 14 18.001 -4.751 -15.946 1.00 62.22 C ATOM 185 C CYS A 14 18.916 -5.750 -16.648 1.00 20.30 C ATOM 186 O CYS A 14 20.115 -5.812 -16.372 1.00 53.32 O ATOM 187 CB CYS A 14 18.719 -4.149 -14.736 1.00 33.43 C ATOM 188 SG CYS A 14 19.227 -5.375 -13.488 1.00 33.13 S ATOM 0 H CYS A 14 15.937 -4.782 -15.581 1.00 71.34 H new ATOM 0 HA CYS A 14 17.755 -3.955 -16.648 1.00 62.22 H new ATOM 0 HB2 CYS A 14 19.602 -3.611 -15.081 1.00 33.43 H new ATOM 0 HB3 CYS A 14 18.063 -3.417 -14.265 1.00 33.43 H new ATOM 193 N HIS A 15 18.342 -6.532 -17.558 1.00 0.51 N ATOM 194 CA HIS A 15 19.106 -7.527 -18.301 1.00 73.01 C ATOM 195 C HIS A 15 19.728 -8.551 -17.356 1.00 61.44 C ATOM 196 O HIS A 15 20.950 -8.676 -17.278 1.00 54.13 O ATOM 197 CB HIS A 15 20.198 -6.850 -19.129 1.00 74.32 C ATOM 198 CG HIS A 15 19.713 -5.666 -19.907 1.00 52.23 C ATOM 199 ND1 HIS A 15 18.482 -5.627 -20.530 1.00 24.52 N ATOM 200 CD2 HIS A 15 20.298 -4.473 -20.161 1.00 5.11 C ATOM 201 CE1 HIS A 15 18.333 -4.462 -21.133 1.00 62.24 C ATOM 202 NE2 HIS A 15 19.422 -3.742 -20.924 1.00 71.15 N ATOM 0 H HIS A 15 17.351 -6.495 -17.798 1.00 0.51 H new ATOM 0 HA HIS A 15 18.422 -8.046 -18.972 1.00 73.01 H new ATOM 0 HB2 HIS A 15 21.002 -6.533 -18.465 1.00 74.32 H new ATOM 0 HB3 HIS A 15 20.623 -7.579 -19.819 1.00 74.32 H new ATOM 0 HD2 HIS A 15 21.274 -4.155 -19.825 1.00 5.11 H new ATOM 0 HE1 HIS A 15 17.469 -4.150 -21.700 1.00 62.24 H new ATOM 0 HE2 HIS A 15 19.585 -2.797 -21.273 1.00 71.15 H new ATOM 210 N ARG A 16 18.879 -9.280 -16.639 1.00 61.24 N ATOM 211 CA ARG A 16 19.346 -10.291 -15.698 1.00 61.43 C ATOM 212 C ARG A 16 18.304 -11.392 -15.522 1.00 33.24 C ATOM 213 O ARG A 16 17.567 -11.411 -14.537 1.00 53.41 O ATOM 214 CB ARG A 16 19.662 -9.651 -14.345 1.00 62.52 C ATOM 215 CG ARG A 16 20.809 -10.323 -13.607 1.00 73.41 C ATOM 216 CD ARG A 16 21.705 -9.302 -12.925 1.00 43.34 C ATOM 217 NE ARG A 16 23.070 -9.339 -13.444 1.00 21.23 N ATOM 218 CZ ARG A 16 23.467 -8.666 -14.518 1.00 63.23 C ATOM 219 NH1 ARG A 16 22.608 -7.907 -15.183 1.00 51.21 N ATOM 220 NH2 ARG A 16 24.726 -8.751 -14.929 1.00 11.24 N ATOM 0 H ARG A 16 17.864 -9.189 -16.692 1.00 61.24 H new ATOM 0 HA ARG A 16 20.255 -10.736 -16.102 1.00 61.43 H new ATOM 0 HB2 ARG A 16 19.906 -8.600 -14.498 1.00 62.52 H new ATOM 0 HB3 ARG A 16 18.770 -9.684 -13.720 1.00 62.52 H new ATOM 0 HG2 ARG A 16 20.410 -11.013 -12.864 1.00 73.41 H new ATOM 0 HG3 ARG A 16 21.398 -10.915 -14.308 1.00 73.41 H new ATOM 0 HD2 ARG A 16 21.290 -8.304 -13.066 1.00 43.34 H new ATOM 0 HD3 ARG A 16 21.720 -9.492 -11.852 1.00 43.34 H new ATOM 0 HE ARG A 16 23.756 -9.913 -12.955 1.00 21.23 H new ATOM 0 HH11 ARG A 16 21.640 -7.839 -14.870 1.00 51.21 H new ATOM 0 HH12 ARG A 16 22.915 -7.391 -16.007 1.00 51.21 H new ATOM 0 HH21 ARG A 16 25.390 -9.334 -14.420 1.00 11.24 H new ATOM 0 HH22 ARG A 16 25.029 -8.233 -15.754 1.00 11.24 H new ATOM 234 N SER A 17 18.249 -12.308 -16.484 1.00 40.23 N ATOM 235 CA SER A 17 17.296 -13.410 -16.437 1.00 52.23 C ATOM 236 C SER A 17 17.377 -14.143 -15.102 1.00 42.50 C ATOM 237 O SER A 17 16.361 -14.392 -14.453 1.00 35.20 O ATOM 238 CB SER A 17 17.555 -14.387 -17.585 1.00 4.22 C ATOM 239 OG SER A 17 16.578 -15.413 -17.614 1.00 11.44 O ATOM 0 H SER A 17 18.854 -12.308 -17.305 1.00 40.23 H new ATOM 0 HA SER A 17 16.294 -12.994 -16.543 1.00 52.23 H new ATOM 0 HB2 SER A 17 17.549 -13.849 -18.533 1.00 4.22 H new ATOM 0 HB3 SER A 17 18.546 -14.828 -17.475 1.00 4.22 H new ATOM 0 HG SER A 17 16.766 -16.023 -18.358 1.00 11.44 H new ATOM 245 N LYS A 18 18.595 -14.486 -14.696 1.00 32.30 N ATOM 246 CA LYS A 18 18.813 -15.189 -13.437 1.00 74.44 C ATOM 247 C LYS A 18 18.110 -14.478 -12.287 1.00 2.43 C ATOM 248 O LYS A 18 16.984 -14.821 -11.926 1.00 1.11 O ATOM 249 CB LYS A 18 20.311 -15.300 -13.144 1.00 42.11 C ATOM 250 CG LYS A 18 20.621 -15.871 -11.771 1.00 65.14 C ATOM 251 CD LYS A 18 21.679 -16.959 -11.846 1.00 13.14 C ATOM 252 CE LYS A 18 21.999 -17.520 -10.468 1.00 62.25 C ATOM 253 NZ LYS A 18 23.236 -16.917 -9.898 1.00 22.14 N ATOM 0 H LYS A 18 19.447 -14.288 -15.221 1.00 32.30 H new ATOM 0 HA LYS A 18 18.392 -16.190 -13.532 1.00 74.44 H new ATOM 0 HB2 LYS A 18 20.776 -15.929 -13.903 1.00 42.11 H new ATOM 0 HB3 LYS A 18 20.763 -14.312 -13.228 1.00 42.11 H new ATOM 0 HG2 LYS A 18 20.965 -15.073 -11.113 1.00 65.14 H new ATOM 0 HG3 LYS A 18 19.710 -16.277 -11.331 1.00 65.14 H new ATOM 0 HD2 LYS A 18 21.331 -17.762 -12.495 1.00 13.14 H new ATOM 0 HD3 LYS A 18 22.586 -16.556 -12.296 1.00 13.14 H new ATOM 0 HE2 LYS A 18 21.161 -17.334 -9.796 1.00 62.25 H new ATOM 0 HE3 LYS A 18 22.119 -18.601 -10.535 1.00 62.25 H new ATOM 0 HZ1 LYS A 18 23.420 -17.325 -8.959 1.00 22.14 H new ATOM 0 HZ2 LYS A 18 24.041 -17.116 -10.526 1.00 22.14 H new ATOM 0 HZ3 LYS A 18 23.112 -15.888 -9.810 1.00 22.14 H new ATOM 267 N CYS A 19 18.780 -13.483 -11.716 1.00 1.35 N ATOM 268 CA CYS A 19 18.219 -12.720 -10.606 1.00 1.24 C ATOM 269 C CYS A 19 19.225 -11.696 -10.086 1.00 61.53 C ATOM 270 O CYS A 19 20.291 -12.056 -9.587 1.00 11.33 O ATOM 271 CB CYS A 19 17.800 -13.660 -9.474 1.00 3.31 C ATOM 272 SG CYS A 19 16.103 -13.388 -8.870 1.00 43.33 S ATOM 0 H CYS A 19 19.712 -13.186 -12.003 1.00 1.35 H new ATOM 0 HA CYS A 19 17.341 -12.187 -10.971 1.00 1.24 H new ATOM 0 HB2 CYS A 19 17.890 -14.690 -9.819 1.00 3.31 H new ATOM 0 HB3 CYS A 19 18.494 -13.541 -8.642 1.00 3.31 H new ATOM 277 N GLY A 20 18.877 -10.419 -10.207 1.00 41.51 N ATOM 278 CA GLY A 20 19.759 -9.363 -9.746 1.00 33.21 C ATOM 279 C GLY A 20 19.003 -8.208 -9.120 1.00 74.03 C ATOM 280 O GLY A 20 17.774 -8.166 -9.165 1.00 55.43 O ATOM 0 H GLY A 20 18.000 -10.097 -10.616 1.00 41.51 H new ATOM 0 HA2 GLY A 20 20.460 -9.771 -9.018 1.00 33.21 H new ATOM 0 HA3 GLY A 20 20.349 -8.995 -10.585 1.00 33.21 H new ATOM 284 N MET A 21 19.738 -7.269 -8.534 1.00 32.31 N ATOM 285 CA MET A 21 19.128 -6.108 -7.895 1.00 74.53 C ATOM 286 C MET A 21 19.353 -4.850 -8.729 1.00 32.54 C ATOM 287 O MET A 21 20.488 -4.501 -9.051 1.00 23.45 O ATOM 288 CB MET A 21 19.700 -5.913 -6.490 1.00 34.12 C ATOM 289 CG MET A 21 18.965 -4.861 -5.676 1.00 35.14 C ATOM 290 SD MET A 21 20.073 -3.871 -4.655 1.00 64.42 S ATOM 291 CE MET A 21 20.093 -4.833 -3.145 1.00 54.02 C ATOM 0 H MET A 21 20.757 -7.289 -8.488 1.00 32.31 H new ATOM 0 HA MET A 21 18.055 -6.286 -7.820 1.00 74.53 H new ATOM 0 HB2 MET A 21 19.665 -6.863 -5.957 1.00 34.12 H new ATOM 0 HB3 MET A 21 20.750 -5.631 -6.570 1.00 34.12 H new ATOM 0 HG2 MET A 21 18.415 -4.204 -6.350 1.00 35.14 H new ATOM 0 HG3 MET A 21 18.229 -5.350 -5.038 1.00 35.14 H new ATOM 0 HE1 MET A 21 20.738 -4.347 -2.413 1.00 54.02 H new ATOM 0 HE2 MET A 21 19.081 -4.905 -2.746 1.00 54.02 H new ATOM 0 HE3 MET A 21 20.472 -5.833 -3.356 1.00 54.02 H new ATOM 301 N CYS A 22 18.263 -4.172 -9.074 1.00 61.41 N ATOM 302 CA CYS A 22 18.340 -2.954 -9.870 1.00 2.14 C ATOM 303 C CYS A 22 17.205 -1.998 -9.512 1.00 22.10 C ATOM 304 O CYS A 22 16.285 -2.357 -8.778 1.00 11.02 O ATOM 305 CB CYS A 22 18.289 -3.289 -11.361 1.00 13.30 C ATOM 306 SG CYS A 22 19.841 -3.975 -12.023 1.00 53.14 S ATOM 0 H CYS A 22 17.316 -4.446 -8.814 1.00 61.41 H new ATOM 0 HA CYS A 22 19.288 -2.464 -9.648 1.00 2.14 H new ATOM 0 HB2 CYS A 22 17.485 -4.004 -11.534 1.00 13.30 H new ATOM 0 HB3 CYS A 22 18.037 -2.386 -11.917 1.00 13.30 H new ATOM 311 N CYS A 23 17.277 -0.780 -10.038 1.00 5.45 N ATOM 312 CA CYS A 23 16.258 0.229 -9.775 1.00 12.10 C ATOM 313 C CYS A 23 15.298 0.351 -10.955 1.00 2.43 C ATOM 314 O CYS A 23 15.696 0.206 -12.111 1.00 35.52 O ATOM 315 CB CYS A 23 16.911 1.583 -9.492 1.00 31.43 C ATOM 316 SG CYS A 23 18.317 1.503 -8.336 1.00 54.21 S ATOM 0 H CYS A 23 18.031 -0.468 -10.650 1.00 5.45 H new ATOM 0 HA CYS A 23 15.691 -0.083 -8.898 1.00 12.10 H new ATOM 0 HB2 CYS A 23 17.252 2.014 -10.433 1.00 31.43 H new ATOM 0 HB3 CYS A 23 16.159 2.259 -9.086 1.00 31.43 H new ATOM 321 N LYS A 24 14.032 0.621 -10.655 1.00 20.42 N ATOM 322 CA LYS A 24 13.014 0.765 -11.689 1.00 0.50 C ATOM 323 C LYS A 24 13.364 1.904 -12.641 1.00 71.13 C ATOM 324 O LYS A 24 12.830 1.987 -13.749 1.00 4.34 O ATOM 325 CB LYS A 24 11.645 1.020 -11.054 1.00 74.12 C ATOM 326 CG LYS A 24 10.508 0.287 -11.745 1.00 71.00 C ATOM 327 CD LYS A 24 9.184 0.516 -11.036 1.00 11.13 C ATOM 328 CE LYS A 24 9.039 -0.386 -9.820 1.00 71.41 C ATOM 329 NZ LYS A 24 7.725 -0.199 -9.143 1.00 43.44 N ATOM 0 H LYS A 24 13.686 0.745 -9.703 1.00 20.42 H new ATOM 0 HA LYS A 24 12.976 -0.164 -12.259 1.00 0.50 H new ATOM 0 HB2 LYS A 24 11.678 0.718 -10.007 1.00 74.12 H new ATOM 0 HB3 LYS A 24 11.440 2.090 -11.071 1.00 74.12 H new ATOM 0 HG2 LYS A 24 10.431 0.625 -12.779 1.00 71.00 H new ATOM 0 HG3 LYS A 24 10.726 -0.781 -11.774 1.00 71.00 H new ATOM 0 HD2 LYS A 24 9.111 1.559 -10.727 1.00 11.13 H new ATOM 0 HD3 LYS A 24 8.363 0.330 -11.728 1.00 11.13 H new ATOM 0 HE2 LYS A 24 9.145 -1.427 -10.125 1.00 71.41 H new ATOM 0 HE3 LYS A 24 9.844 -0.177 -9.115 1.00 71.41 H new ATOM 0 HZ1 LYS A 24 7.666 -0.831 -8.320 1.00 43.44 H new ATOM 0 HZ2 LYS A 24 7.634 0.788 -8.829 1.00 43.44 H new ATOM 0 HZ3 LYS A 24 6.957 -0.423 -9.808 1.00 43.44 H new ATOM 343 N THR A 25 14.264 2.779 -12.206 1.00 2.13 N ATOM 344 CA THR A 25 14.686 3.912 -13.019 1.00 70.22 C ATOM 345 C THR A 25 13.509 4.506 -13.786 1.00 1.02 C ATOM 346 O THR A 25 13.628 5.566 -14.401 1.00 15.43 O ATOM 347 CB THR A 25 15.784 3.507 -14.021 1.00 25.25 C ATOM 348 OG1 THR A 25 16.334 4.674 -14.642 1.00 73.23 O ATOM 349 CG2 THR A 25 15.228 2.573 -15.085 1.00 24.51 C ATOM 0 H THR A 25 14.716 2.725 -11.293 1.00 2.13 H new ATOM 0 HA THR A 25 15.087 4.660 -12.335 1.00 70.22 H new ATOM 0 HB THR A 25 16.568 2.983 -13.475 1.00 25.25 H new ATOM 0 HG1 THR A 25 15.617 5.317 -14.824 1.00 73.23 H new ATOM 0 HG21 THR A 25 16.022 2.301 -15.781 1.00 24.51 H new ATOM 0 HG22 THR A 25 14.837 1.673 -14.611 1.00 24.51 H new ATOM 0 HG23 THR A 25 14.427 3.075 -15.627 1.00 24.51 H new