USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=3 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= -0.028 X(o=-0.028,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 -175:sc= 0 (180deg=-0.0125) 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 15.157 0.495 -5.595 1.00 61.34 N ATOM 98 CA CYS A 7 16.047 -0.585 -6.005 1.00 44.54 C ATOM 99 C CYS A 7 15.743 -1.864 -5.232 1.00 14.45 C ATOM 100 O CYS A 7 15.704 -1.863 -4.001 1.00 70.40 O ATOM 101 CB CYS A 7 17.507 -0.179 -5.789 1.00 31.00 C ATOM 102 SG CYS A 7 18.569 -0.418 -7.249 1.00 44.23 S ATOM 0 HA CYS A 7 15.882 -0.776 -7.065 1.00 44.54 H new ATOM 0 HB2 CYS A 7 17.542 0.870 -5.496 1.00 31.00 H new ATOM 0 HB3 CYS A 7 17.914 -0.756 -4.958 1.00 31.00 H new ATOM 107 N ILE A 8 15.528 -2.953 -5.963 1.00 23.25 N ATOM 108 CA ILE A 8 15.229 -4.239 -5.346 1.00 0.05 C ATOM 109 C ILE A 8 15.655 -5.393 -6.247 1.00 24.43 C ATOM 110 O ILE A 8 16.031 -5.188 -7.401 1.00 3.34 O ATOM 111 CB ILE A 8 13.728 -4.376 -5.030 1.00 25.24 C ATOM 112 CG1 ILE A 8 12.890 -3.954 -6.238 1.00 21.52 C ATOM 113 CG2 ILE A 8 13.366 -3.543 -3.809 1.00 54.45 C ATOM 114 CD1 ILE A 8 11.448 -4.404 -6.159 1.00 72.34 C ATOM 0 H ILE A 8 15.555 -2.970 -6.982 1.00 23.25 H new ATOM 0 HA ILE A 8 15.793 -4.281 -4.414 1.00 0.05 H new ATOM 0 HB ILE A 8 13.512 -5.421 -4.809 1.00 25.24 H new ATOM 0 HG12 ILE A 8 12.919 -2.868 -6.329 1.00 21.52 H new ATOM 0 HG13 ILE A 8 13.340 -4.362 -7.143 1.00 21.52 H new ATOM 0 HG21 ILE A 8 12.302 -3.650 -3.598 1.00 54.45 H new ATOM 0 HG22 ILE A 8 13.943 -3.887 -2.950 1.00 54.45 H new ATOM 0 HG23 ILE A 8 13.594 -2.495 -4.003 1.00 54.45 H new ATOM 0 HD11 ILE A 8 10.913 -4.070 -7.048 1.00 72.34 H new ATOM 0 HD12 ILE A 8 11.409 -5.492 -6.099 1.00 72.34 H new ATOM 0 HD13 ILE A 8 10.981 -3.975 -5.272 1.00 72.34 H new ATOM 126 N PHE A 9 15.592 -6.609 -5.712 1.00 11.32 N ATOM 127 CA PHE A 9 15.970 -7.796 -6.468 1.00 21.42 C ATOM 128 C PHE A 9 14.825 -8.258 -7.366 1.00 3.52 C ATOM 129 O PHE A 9 13.655 -8.006 -7.077 1.00 71.04 O ATOM 130 CB PHE A 9 16.373 -8.926 -5.517 1.00 54.01 C ATOM 131 CG PHE A 9 17.835 -9.264 -5.573 1.00 41.32 C ATOM 132 CD1 PHE A 9 18.747 -8.589 -4.778 1.00 2.31 C ATOM 133 CD2 PHE A 9 18.298 -10.258 -6.421 1.00 62.00 C ATOM 134 CE1 PHE A 9 20.094 -8.898 -4.828 1.00 34.40 C ATOM 135 CE2 PHE A 9 19.643 -10.571 -6.475 1.00 72.51 C ATOM 136 CZ PHE A 9 20.541 -9.891 -5.678 1.00 4.24 C ATOM 0 H PHE A 9 15.283 -6.797 -4.758 1.00 11.32 H new ATOM 0 HA PHE A 9 16.821 -7.538 -7.098 1.00 21.42 H new ATOM 0 HB2 PHE A 9 16.113 -8.642 -4.497 1.00 54.01 H new ATOM 0 HB3 PHE A 9 15.793 -9.817 -5.758 1.00 54.01 H new ATOM 0 HD1 PHE A 9 18.402 -7.812 -4.111 1.00 2.31 H new ATOM 0 HD2 PHE A 9 17.600 -10.794 -7.047 1.00 62.00 H new ATOM 0 HE1 PHE A 9 20.795 -8.364 -4.204 1.00 34.40 H new ATOM 0 HE2 PHE A 9 19.991 -11.347 -7.140 1.00 72.51 H new ATOM 0 HZ PHE A 9 21.592 -10.135 -5.719 1.00 4.24 H new ATOM 146 N CYS A 10 15.173 -8.932 -8.456 1.00 73.50 N ATOM 147 CA CYS A 10 14.176 -9.428 -9.399 1.00 1.32 C ATOM 148 C CYS A 10 14.797 -10.427 -10.371 1.00 12.10 C ATOM 149 O CYS A 10 15.949 -10.278 -10.780 1.00 74.33 O ATOM 150 CB CYS A 10 13.554 -8.265 -10.174 1.00 13.43 C ATOM 151 SG CYS A 10 14.691 -6.872 -10.466 1.00 31.11 S ATOM 0 H CYS A 10 16.137 -9.148 -8.709 1.00 73.50 H new ATOM 0 HA CYS A 10 13.396 -9.936 -8.832 1.00 1.32 H new ATOM 0 HB2 CYS A 10 13.194 -8.634 -11.135 1.00 13.43 H new ATOM 0 HB3 CYS A 10 12.684 -7.901 -9.626 1.00 13.43 H new ATOM 156 N CYS A 11 14.025 -11.446 -10.738 1.00 10.55 N ATOM 157 CA CYS A 11 14.497 -12.469 -11.661 1.00 11.13 C ATOM 158 C CYS A 11 14.064 -12.154 -13.090 1.00 40.14 C ATOM 159 O CYS A 11 13.013 -12.603 -13.545 1.00 32.23 O ATOM 160 CB CYS A 11 13.966 -13.843 -11.247 1.00 42.10 C ATOM 161 SG CYS A 11 14.778 -14.541 -9.773 1.00 42.12 S ATOM 0 H CYS A 11 13.069 -11.584 -10.409 1.00 10.55 H new ATOM 0 HA CYS A 11 15.586 -12.481 -11.624 1.00 11.13 H new ATOM 0 HB2 CYS A 11 12.896 -13.765 -11.056 1.00 42.10 H new ATOM 0 HB3 CYS A 11 14.091 -14.535 -12.080 1.00 42.10 H new ATOM 166 N GLY A 12 14.883 -11.378 -13.793 1.00 62.42 N ATOM 167 CA GLY A 12 14.568 -11.015 -15.163 1.00 21.34 C ATOM 168 C GLY A 12 14.389 -9.521 -15.340 1.00 73.44 C ATOM 169 O GLY A 12 13.432 -9.075 -15.974 1.00 40.33 O ATOM 0 H GLY A 12 15.759 -10.994 -13.439 1.00 62.42 H new ATOM 0 HA2 GLY A 12 15.365 -11.363 -15.820 1.00 21.34 H new ATOM 0 HA3 GLY A 12 13.656 -11.526 -15.470 1.00 21.34 H new ATOM 173 N CYS A 13 15.310 -8.745 -14.779 1.00 34.50 N ATOM 174 CA CYS A 13 15.249 -7.292 -14.876 1.00 52.52 C ATOM 175 C CYS A 13 16.623 -6.710 -15.193 1.00 1.21 C ATOM 176 O CYS A 13 17.644 -7.384 -15.051 1.00 12.01 O ATOM 177 CB CYS A 13 14.717 -6.694 -13.572 1.00 65.10 C ATOM 178 SG CYS A 13 15.710 -7.115 -12.103 1.00 3.33 S ATOM 0 H CYS A 13 16.108 -9.099 -14.252 1.00 34.50 H new ATOM 0 HA CYS A 13 14.569 -7.035 -15.689 1.00 52.52 H new ATOM 0 HB2 CYS A 13 14.677 -5.609 -13.672 1.00 65.10 H new ATOM 0 HB3 CYS A 13 13.694 -7.038 -13.417 1.00 65.10 H new ATOM 183 N CYS A 14 16.643 -5.452 -15.622 1.00 74.41 N ATOM 184 CA CYS A 14 17.890 -4.777 -15.959 1.00 75.42 C ATOM 185 C CYS A 14 18.885 -5.753 -16.582 1.00 50.42 C ATOM 186 O CYS A 14 20.064 -5.764 -16.228 1.00 25.31 O ATOM 187 CB CYS A 14 18.501 -4.136 -14.711 1.00 73.24 C ATOM 188 SG CYS A 14 19.042 -5.333 -13.449 1.00 64.44 S ATOM 0 H CYS A 14 15.808 -4.879 -15.744 1.00 74.41 H new ATOM 0 HA CYS A 14 17.667 -3.997 -16.687 1.00 75.42 H new ATOM 0 HB2 CYS A 14 19.355 -3.528 -15.009 1.00 73.24 H new ATOM 0 HB3 CYS A 14 17.769 -3.462 -14.267 1.00 73.24 H new ATOM 193 N HIS A 15 18.401 -6.570 -17.512 1.00 75.01 N ATOM 194 CA HIS A 15 19.247 -7.548 -18.185 1.00 63.44 C ATOM 195 C HIS A 15 19.831 -8.542 -17.185 1.00 12.53 C ATOM 196 O HIS A 15 21.048 -8.626 -17.018 1.00 15.40 O ATOM 197 CB HIS A 15 20.375 -6.845 -18.941 1.00 50.24 C ATOM 198 CG HIS A 15 20.007 -6.456 -20.340 1.00 34.12 C ATOM 199 ND1 HIS A 15 20.941 -6.232 -21.329 1.00 0.40 N ATOM 200 CD2 HIS A 15 18.798 -6.254 -20.914 1.00 42.30 C ATOM 201 CE1 HIS A 15 20.322 -5.906 -22.450 1.00 23.11 C ATOM 202 NE2 HIS A 15 19.021 -5.913 -22.225 1.00 45.22 N ATOM 0 H HIS A 15 17.427 -6.574 -17.816 1.00 75.01 H new ATOM 0 HA HIS A 15 18.630 -8.096 -18.897 1.00 63.44 H new ATOM 0 HB2 HIS A 15 20.669 -5.952 -18.390 1.00 50.24 H new ATOM 0 HB3 HIS A 15 21.245 -7.501 -18.972 1.00 50.24 H new ATOM 0 HD2 HIS A 15 17.837 -6.344 -20.431 1.00 42.30 H new ATOM 0 HE1 HIS A 15 20.799 -5.673 -23.391 1.00 23.11 H new ATOM 0 HE2 HIS A 15 18.299 -5.700 -22.913 1.00 45.22 H new ATOM 210 N ARG A 16 18.956 -9.289 -16.522 1.00 32.51 N ATOM 211 CA ARG A 16 19.385 -10.276 -15.537 1.00 0.33 C ATOM 212 C ARG A 16 18.382 -11.420 -15.441 1.00 71.42 C ATOM 213 O ARG A 16 17.568 -11.471 -14.519 1.00 21.20 O ATOM 214 CB ARG A 16 19.556 -9.617 -14.167 1.00 31.00 C ATOM 215 CG ARG A 16 20.620 -10.275 -13.304 1.00 25.13 C ATOM 216 CD ARG A 16 21.844 -9.385 -13.153 1.00 55.02 C ATOM 217 NE ARG A 16 22.402 -8.998 -14.446 1.00 71.51 N ATOM 218 CZ ARG A 16 23.288 -8.022 -14.602 1.00 4.43 C ATOM 219 NH1 ARG A 16 23.716 -7.336 -13.550 1.00 24.30 N ATOM 220 NH2 ARG A 16 23.750 -7.729 -15.810 1.00 41.13 N ATOM 0 H ARG A 16 17.946 -9.230 -16.648 1.00 32.51 H new ATOM 0 HA ARG A 16 20.343 -10.683 -15.860 1.00 0.33 H new ATOM 0 HB2 ARG A 16 19.812 -8.567 -14.308 1.00 31.00 H new ATOM 0 HB3 ARG A 16 18.603 -9.644 -13.638 1.00 31.00 H new ATOM 0 HG2 ARG A 16 20.206 -10.496 -12.320 1.00 25.13 H new ATOM 0 HG3 ARG A 16 20.913 -11.226 -13.748 1.00 25.13 H new ATOM 0 HD2 ARG A 16 21.575 -8.490 -12.592 1.00 55.02 H new ATOM 0 HD3 ARG A 16 22.604 -9.909 -12.572 1.00 55.02 H new ATOM 0 HE ARG A 16 22.094 -9.506 -15.275 1.00 71.51 H new ATOM 0 HH11 ARG A 16 23.364 -7.558 -12.619 1.00 24.30 H new ATOM 0 HH12 ARG A 16 24.397 -6.586 -13.673 1.00 24.30 H new ATOM 0 HH21 ARG A 16 23.425 -8.254 -16.622 1.00 41.13 H new ATOM 0 HH22 ARG A 16 24.431 -6.979 -15.927 1.00 41.13 H new ATOM 234 N SER A 17 18.445 -12.339 -16.401 1.00 50.40 N ATOM 235 CA SER A 17 17.540 -13.482 -16.427 1.00 42.42 C ATOM 236 C SER A 17 17.542 -14.207 -15.085 1.00 62.02 C ATOM 237 O SER A 17 16.493 -14.419 -14.478 1.00 74.33 O ATOM 238 CB SER A 17 17.937 -14.448 -17.544 1.00 43.22 C ATOM 239 OG SER A 17 17.152 -15.626 -17.502 1.00 72.41 O ATOM 0 H SER A 17 19.114 -12.313 -17.171 1.00 50.40 H new ATOM 0 HA SER A 17 16.532 -13.113 -16.618 1.00 42.42 H new ATOM 0 HB2 SER A 17 17.815 -13.960 -18.511 1.00 43.22 H new ATOM 0 HB3 SER A 17 18.992 -14.706 -17.448 1.00 43.22 H new ATOM 0 HG SER A 17 17.424 -16.227 -18.227 1.00 72.41 H new ATOM 245 N LYS A 18 18.730 -14.587 -14.628 1.00 23.12 N ATOM 246 CA LYS A 18 18.873 -15.288 -13.357 1.00 32.40 C ATOM 247 C LYS A 18 18.145 -14.545 -12.240 1.00 62.23 C ATOM 248 O LYS A 18 17.015 -14.885 -11.890 1.00 13.44 O ATOM 249 CB LYS A 18 20.353 -15.445 -13.001 1.00 15.44 C ATOM 250 CG LYS A 18 20.588 -15.994 -11.604 1.00 14.20 C ATOM 251 CD LYS A 18 21.536 -17.180 -11.623 1.00 45.00 C ATOM 252 CE LYS A 18 22.320 -17.288 -10.324 1.00 43.43 C ATOM 253 NZ LYS A 18 23.639 -17.950 -10.526 1.00 24.52 N ATOM 0 H LYS A 18 19.609 -14.421 -15.119 1.00 23.12 H new ATOM 0 HA LYS A 18 18.425 -16.276 -13.463 1.00 32.40 H new ATOM 0 HB2 LYS A 18 20.824 -16.108 -13.727 1.00 15.44 H new ATOM 0 HB3 LYS A 18 20.844 -14.476 -13.089 1.00 15.44 H new ATOM 0 HG2 LYS A 18 20.998 -15.209 -10.968 1.00 14.20 H new ATOM 0 HG3 LYS A 18 19.636 -16.295 -11.166 1.00 14.20 H new ATOM 0 HD2 LYS A 18 20.970 -18.097 -11.785 1.00 45.00 H new ATOM 0 HD3 LYS A 18 22.228 -17.081 -12.460 1.00 45.00 H new ATOM 0 HE2 LYS A 18 22.473 -16.292 -9.908 1.00 43.43 H new ATOM 0 HE3 LYS A 18 21.739 -17.852 -9.595 1.00 43.43 H new ATOM 0 HZ1 LYS A 18 24.143 -18.005 -9.618 1.00 24.52 H new ATOM 0 HZ2 LYS A 18 23.492 -18.910 -10.899 1.00 24.52 H new ATOM 0 HZ3 LYS A 18 24.204 -17.398 -11.203 1.00 24.52 H new ATOM 267 N CYS A 19 18.801 -13.530 -11.687 1.00 22.54 N ATOM 268 CA CYS A 19 18.217 -12.739 -10.611 1.00 61.33 C ATOM 269 C CYS A 19 19.202 -11.684 -10.117 1.00 12.14 C ATOM 270 O CYS A 19 20.262 -12.010 -9.583 1.00 40.44 O ATOM 271 CB CYS A 19 17.799 -13.646 -9.452 1.00 54.11 C ATOM 272 SG CYS A 19 16.083 -13.392 -8.891 1.00 2.41 S ATOM 0 H CYS A 19 19.737 -13.236 -11.966 1.00 22.54 H new ATOM 0 HA CYS A 19 17.335 -12.232 -11.003 1.00 61.33 H new ATOM 0 HB2 CYS A 19 17.921 -14.686 -9.756 1.00 54.11 H new ATOM 0 HB3 CYS A 19 18.473 -13.479 -8.612 1.00 54.11 H new ATOM 277 N GLY A 20 18.843 -10.416 -10.296 1.00 74.12 N ATOM 278 CA GLY A 20 19.704 -9.332 -9.863 1.00 32.32 C ATOM 279 C GLY A 20 18.925 -8.172 -9.275 1.00 44.14 C ATOM 280 O GLY A 20 17.696 -8.168 -9.294 1.00 74.21 O ATOM 0 H GLY A 20 17.970 -10.121 -10.734 1.00 74.12 H new ATOM 0 HA2 GLY A 20 20.408 -9.706 -9.120 1.00 32.32 H new ATOM 0 HA3 GLY A 20 20.292 -8.979 -10.710 1.00 32.32 H new ATOM 284 N MET A 21 19.644 -7.184 -8.751 1.00 13.03 N ATOM 285 CA MET A 21 19.012 -6.013 -8.155 1.00 31.41 C ATOM 286 C MET A 21 19.104 -4.811 -9.089 1.00 53.01 C ATOM 287 O MET A 21 20.188 -4.446 -9.543 1.00 45.01 O ATOM 288 CB MET A 21 19.667 -5.681 -6.813 1.00 10.15 C ATOM 289 CG MET A 21 18.941 -4.596 -6.034 1.00 4.43 C ATOM 290 SD MET A 21 20.034 -3.252 -5.534 1.00 55.41 S ATOM 291 CE MET A 21 21.124 -4.106 -4.399 1.00 1.40 C ATOM 0 H MET A 21 20.664 -7.171 -8.727 1.00 13.03 H new ATOM 0 HA MET A 21 17.959 -6.244 -7.991 1.00 31.41 H new ATOM 0 HB2 MET A 21 19.711 -6.585 -6.206 1.00 10.15 H new ATOM 0 HB3 MET A 21 20.695 -5.365 -6.988 1.00 10.15 H new ATOM 0 HG2 MET A 21 18.133 -4.194 -6.645 1.00 4.43 H new ATOM 0 HG3 MET A 21 18.482 -5.035 -5.148 1.00 4.43 H new ATOM 0 HE1 MET A 21 21.802 -3.389 -3.937 1.00 1.40 H new ATOM 0 HE2 MET A 21 20.532 -4.597 -3.626 1.00 1.40 H new ATOM 0 HE3 MET A 21 21.702 -4.853 -4.943 1.00 1.40 H new ATOM 301 N CYS A 22 17.958 -4.200 -9.374 1.00 12.44 N ATOM 302 CA CYS A 22 17.908 -3.039 -10.255 1.00 63.45 C ATOM 303 C CYS A 22 16.994 -1.960 -9.682 1.00 64.40 C ATOM 304 O CYS A 22 16.146 -2.236 -8.833 1.00 61.11 O ATOM 305 CB CYS A 22 17.422 -3.450 -11.646 1.00 41.02 C ATOM 306 SG CYS A 22 17.710 -5.204 -12.047 1.00 33.03 S ATOM 0 H CYS A 22 17.051 -4.490 -9.007 1.00 12.44 H new ATOM 0 HA CYS A 22 18.915 -2.631 -10.335 1.00 63.45 H new ATOM 0 HB2 CYS A 22 16.355 -3.241 -11.722 1.00 41.02 H new ATOM 0 HB3 CYS A 22 17.922 -2.831 -12.391 1.00 41.02 H new ATOM 311 N CYS A 23 17.173 -0.731 -10.153 1.00 72.41 N ATOM 312 CA CYS A 23 16.364 0.391 -9.689 1.00 4.22 C ATOM 313 C CYS A 23 15.329 0.786 -10.737 1.00 64.23 C ATOM 314 O CYS A 23 15.564 0.655 -11.939 1.00 53.22 O ATOM 315 CB CYS A 23 17.259 1.589 -9.363 1.00 13.11 C ATOM 316 SG CYS A 23 18.719 1.174 -8.355 1.00 42.23 S ATOM 0 H CYS A 23 17.871 -0.486 -10.856 1.00 72.41 H new ATOM 0 HA CYS A 23 15.839 0.080 -8.786 1.00 4.22 H new ATOM 0 HB2 CYS A 23 17.592 2.044 -10.296 1.00 13.11 H new ATOM 0 HB3 CYS A 23 16.668 2.338 -8.836 1.00 13.11 H new ATOM 321 N LYS A 24 14.181 1.270 -10.275 1.00 1.21 N ATOM 322 CA LYS A 24 13.109 1.686 -11.171 1.00 12.33 C ATOM 323 C LYS A 24 13.569 2.821 -12.079 1.00 44.32 C ATOM 324 O LYS A 24 12.945 3.103 -13.103 1.00 65.21 O ATOM 325 CB LYS A 24 11.886 2.128 -10.364 1.00 51.25 C ATOM 326 CG LYS A 24 10.563 1.774 -11.023 1.00 4.24 C ATOM 327 CD LYS A 24 9.383 2.171 -10.151 1.00 70.12 C ATOM 328 CE LYS A 24 9.222 1.229 -8.969 1.00 43.11 C ATOM 329 NZ LYS A 24 7.831 0.706 -8.861 1.00 41.24 N ATOM 0 H LYS A 24 13.969 1.384 -9.284 1.00 1.21 H new ATOM 0 HA LYS A 24 12.838 0.834 -11.794 1.00 12.33 H new ATOM 0 HB2 LYS A 24 11.926 1.667 -9.377 1.00 51.25 H new ATOM 0 HB3 LYS A 24 11.931 3.207 -10.214 1.00 51.25 H new ATOM 0 HG2 LYS A 24 10.490 2.277 -11.987 1.00 4.24 H new ATOM 0 HG3 LYS A 24 10.528 0.702 -11.219 1.00 4.24 H new ATOM 0 HD2 LYS A 24 9.523 3.190 -9.789 1.00 70.12 H new ATOM 0 HD3 LYS A 24 8.471 2.167 -10.748 1.00 70.12 H new ATOM 0 HE2 LYS A 24 9.916 0.395 -9.072 1.00 43.11 H new ATOM 0 HE3 LYS A 24 9.486 1.752 -8.050 1.00 43.11 H new ATOM 0 HZ1 LYS A 24 7.763 0.068 -8.043 1.00 41.24 H new ATOM 0 HZ2 LYS A 24 7.170 1.500 -8.737 1.00 41.24 H new ATOM 0 HZ3 LYS A 24 7.588 0.185 -9.728 1.00 41.24 H new ATOM 343 N THR A 25 14.665 3.471 -11.699 1.00 3.23 N ATOM 344 CA THR A 25 15.208 4.575 -12.480 1.00 24.30 C ATOM 345 C THR A 25 14.095 5.443 -13.055 1.00 32.14 C ATOM 346 O THR A 25 14.094 6.663 -12.886 1.00 31.44 O ATOM 347 CB THR A 25 16.094 4.066 -13.632 1.00 74.05 C ATOM 348 OG1 THR A 25 16.790 5.161 -14.237 1.00 44.20 O ATOM 349 CG2 THR A 25 15.256 3.351 -14.682 1.00 23.51 C ATOM 0 H THR A 25 15.194 3.251 -10.855 1.00 3.23 H new ATOM 0 HA THR A 25 15.816 5.173 -11.801 1.00 24.30 H new ATOM 0 HB THR A 25 16.816 3.360 -13.221 1.00 74.05 H new ATOM 0 HG1 THR A 25 17.352 4.828 -14.967 1.00 44.20 H new ATOM 0 HG21 THR A 25 15.903 3.000 -15.486 1.00 23.51 H new ATOM 0 HG22 THR A 25 14.750 2.500 -14.226 1.00 23.51 H new ATOM 0 HG23 THR A 25 14.515 4.040 -15.087 1.00 23.51 H new