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= -0.0122 X(o=-0.012,f=-0.012) 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 -161:sc= 0 (180deg=-0.0706) 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 14.696 0.408 -5.754 1.00 73.01 N ATOM 98 CA CYS A 7 15.769 -0.541 -6.026 1.00 73.34 C ATOM 99 C CYS A 7 15.578 -1.822 -5.220 1.00 23.52 C ATOM 100 O CYS A 7 15.496 -1.788 -3.991 1.00 72.14 O ATOM 101 CB CYS A 7 17.126 0.084 -5.700 1.00 23.44 C ATOM 102 SG CYS A 7 18.349 -0.049 -7.043 1.00 33.53 S ATOM 0 HA CYS A 7 15.739 -0.792 -7.086 1.00 73.34 H new ATOM 0 HB2 CYS A 7 16.980 1.137 -5.459 1.00 23.44 H new ATOM 0 HB3 CYS A 7 17.529 -0.394 -4.807 1.00 23.44 H new ATOM 107 N ILE A 8 15.510 -2.950 -5.919 1.00 1.02 N ATOM 108 CA ILE A 8 15.332 -4.242 -5.268 1.00 30.21 C ATOM 109 C ILE A 8 15.756 -5.384 -6.187 1.00 2.24 C ATOM 110 O ILE A 8 16.160 -5.159 -7.327 1.00 21.11 O ATOM 111 CB ILE A 8 13.869 -4.460 -4.840 1.00 53.44 C ATOM 112 CG1 ILE A 8 12.918 -3.798 -5.840 1.00 71.45 C ATOM 113 CG2 ILE A 8 13.639 -3.911 -3.440 1.00 43.23 C ATOM 114 CD1 ILE A 8 13.093 -4.293 -7.259 1.00 22.14 C ATOM 0 H ILE A 8 15.575 -2.995 -6.936 1.00 1.02 H new ATOM 0 HA ILE A 8 15.965 -4.238 -4.381 1.00 30.21 H new ATOM 0 HB ILE A 8 13.666 -5.531 -4.827 1.00 53.44 H new ATOM 0 HG12 ILE A 8 11.890 -3.978 -5.525 1.00 71.45 H new ATOM 0 HG13 ILE A 8 13.074 -2.719 -5.818 1.00 71.45 H new ATOM 0 HG21 ILE A 8 12.600 -4.073 -3.152 1.00 43.23 H new ATOM 0 HG22 ILE A 8 14.295 -4.423 -2.736 1.00 43.23 H new ATOM 0 HG23 ILE A 8 13.857 -2.843 -3.428 1.00 43.23 H new ATOM 0 HD11 ILE A 8 12.387 -3.781 -7.913 1.00 22.14 H new ATOM 0 HD12 ILE A 8 14.110 -4.089 -7.593 1.00 22.14 H new ATOM 0 HD13 ILE A 8 12.908 -5.367 -7.295 1.00 22.14 H new ATOM 126 N PHE A 9 15.658 -6.609 -5.682 1.00 1.40 N ATOM 127 CA PHE A 9 16.031 -7.787 -6.457 1.00 4.21 C ATOM 128 C PHE A 9 14.878 -8.237 -7.350 1.00 24.43 C ATOM 129 O PHE A 9 13.710 -8.000 -7.042 1.00 21.43 O ATOM 130 CB PHE A 9 16.445 -8.927 -5.524 1.00 42.00 C ATOM 131 CG PHE A 9 17.904 -9.273 -5.611 1.00 74.53 C ATOM 132 CD1 PHE A 9 18.382 -10.058 -6.648 1.00 22.01 C ATOM 133 CD2 PHE A 9 18.797 -8.815 -4.655 1.00 53.32 C ATOM 134 CE1 PHE A 9 19.725 -10.378 -6.731 1.00 32.05 C ATOM 135 CE2 PHE A 9 20.139 -9.131 -4.734 1.00 23.22 C ATOM 136 CZ PHE A 9 20.604 -9.914 -5.772 1.00 33.30 C ATOM 0 H PHE A 9 15.324 -6.812 -4.740 1.00 1.40 H new ATOM 0 HA PHE A 9 16.877 -7.522 -7.092 1.00 4.21 H new ATOM 0 HB2 PHE A 9 16.206 -8.650 -4.497 1.00 42.00 H new ATOM 0 HB3 PHE A 9 15.855 -9.812 -5.761 1.00 42.00 H new ATOM 0 HD1 PHE A 9 17.698 -10.424 -7.400 1.00 22.01 H new ATOM 0 HD2 PHE A 9 18.439 -8.204 -3.839 1.00 53.32 H new ATOM 0 HE1 PHE A 9 20.086 -10.990 -7.545 1.00 32.05 H new ATOM 0 HE2 PHE A 9 20.825 -8.766 -3.984 1.00 23.22 H new ATOM 0 HZ PHE A 9 21.653 -10.163 -5.834 1.00 33.30 H new ATOM 146 N CYS A 10 15.217 -8.887 -8.457 1.00 73.24 N ATOM 147 CA CYS A 10 14.212 -9.371 -9.398 1.00 32.44 C ATOM 148 C CYS A 10 14.818 -10.379 -10.370 1.00 31.11 C ATOM 149 O CYS A 10 15.965 -10.238 -10.795 1.00 1.21 O ATOM 150 CB CYS A 10 13.603 -8.201 -10.173 1.00 24.14 C ATOM 151 SG CYS A 10 14.762 -6.829 -10.479 1.00 70.44 S ATOM 0 H CYS A 10 16.180 -9.091 -8.726 1.00 73.24 H new ATOM 0 HA CYS A 10 13.427 -9.868 -8.829 1.00 32.44 H new ATOM 0 HB2 CYS A 10 13.230 -8.567 -11.129 1.00 24.14 H new ATOM 0 HB3 CYS A 10 12.744 -7.821 -9.620 1.00 24.14 H new ATOM 156 N CYS A 11 14.039 -11.398 -10.718 1.00 72.44 N ATOM 157 CA CYS A 11 14.497 -12.431 -11.640 1.00 53.13 C ATOM 158 C CYS A 11 14.064 -12.115 -13.069 1.00 34.22 C ATOM 159 O CYS A 11 13.013 -12.565 -13.524 1.00 52.04 O ATOM 160 CB CYS A 11 13.951 -13.797 -11.220 1.00 75.24 C ATOM 161 SG CYS A 11 14.751 -14.495 -9.739 1.00 42.45 S ATOM 0 H CYS A 11 13.087 -11.531 -10.375 1.00 72.44 H new ATOM 0 HA CYS A 11 15.586 -12.457 -11.606 1.00 53.13 H new ATOM 0 HB2 CYS A 11 12.881 -13.707 -11.033 1.00 75.24 H new ATOM 0 HB3 CYS A 11 14.072 -14.495 -12.048 1.00 75.24 H new ATOM 166 N GLY A 12 14.882 -11.338 -13.771 1.00 44.32 N ATOM 167 CA GLY A 12 14.568 -10.976 -15.141 1.00 55.43 C ATOM 168 C GLY A 12 14.389 -9.481 -15.318 1.00 65.12 C ATOM 169 O GLY A 12 13.414 -9.031 -15.921 1.00 0.45 O ATOM 0 H GLY A 12 15.757 -10.952 -13.416 1.00 44.32 H new ATOM 0 HA2 GLY A 12 15.366 -11.324 -15.798 1.00 55.43 H new ATOM 0 HA3 GLY A 12 13.656 -11.487 -15.449 1.00 55.43 H new ATOM 173 N CYS A 13 15.334 -8.707 -14.793 1.00 33.43 N ATOM 174 CA CYS A 13 15.277 -7.254 -14.894 1.00 22.11 C ATOM 175 C CYS A 13 16.651 -6.678 -15.225 1.00 14.41 C ATOM 176 O CYS A 13 17.670 -7.355 -15.086 1.00 42.15 O ATOM 177 CB CYS A 13 14.761 -6.651 -13.586 1.00 35.43 C ATOM 178 SG CYS A 13 15.760 -7.079 -12.124 1.00 75.11 S ATOM 0 H CYS A 13 16.149 -9.063 -14.293 1.00 33.43 H new ATOM 0 HA CYS A 13 14.590 -6.997 -15.701 1.00 22.11 H new ATOM 0 HB2 CYS A 13 14.730 -5.566 -13.686 1.00 35.43 H new ATOM 0 HB3 CYS A 13 13.737 -6.986 -13.423 1.00 35.43 H new ATOM 183 N CYS A 14 16.671 -5.424 -15.661 1.00 55.55 N ATOM 184 CA CYS A 14 17.917 -4.755 -16.013 1.00 10.33 C ATOM 185 C CYS A 14 18.909 -5.740 -16.625 1.00 12.42 C ATOM 186 O CYS A 14 20.088 -5.753 -16.270 1.00 2.43 O ATOM 187 CB CYS A 14 18.533 -4.096 -14.776 1.00 74.10 C ATOM 188 SG CYS A 14 19.021 -5.271 -13.473 1.00 33.33 S ATOM 0 H CYS A 14 15.837 -4.849 -15.779 1.00 55.55 H new ATOM 0 HA CYS A 14 17.692 -3.986 -16.752 1.00 10.33 H new ATOM 0 HB2 CYS A 14 19.409 -3.524 -15.081 1.00 74.10 H new ATOM 0 HB3 CYS A 14 17.817 -3.386 -14.361 1.00 74.10 H new ATOM 193 N HIS A 15 18.423 -6.563 -17.548 1.00 72.25 N ATOM 194 CA HIS A 15 19.267 -7.551 -18.212 1.00 13.24 C ATOM 195 C HIS A 15 19.836 -8.543 -17.203 1.00 65.42 C ATOM 196 O HIS A 15 21.050 -8.626 -17.017 1.00 31.42 O ATOM 197 CB HIS A 15 20.405 -6.859 -18.963 1.00 33.04 C ATOM 198 CG HIS A 15 19.956 -5.692 -19.788 1.00 71.10 C ATOM 199 ND1 HIS A 15 20.228 -4.383 -19.451 1.00 23.34 N ATOM 200 CD2 HIS A 15 19.250 -5.643 -20.942 1.00 60.24 C ATOM 201 CE1 HIS A 15 19.709 -3.579 -20.361 1.00 74.33 C ATOM 202 NE2 HIS A 15 19.110 -4.319 -21.278 1.00 3.33 N ATOM 0 H HIS A 15 17.450 -6.566 -17.853 1.00 72.25 H new ATOM 0 HA HIS A 15 18.652 -8.098 -18.926 1.00 13.24 H new ATOM 0 HB2 HIS A 15 21.150 -6.520 -18.244 1.00 33.04 H new ATOM 0 HB3 HIS A 15 20.895 -7.585 -19.612 1.00 33.04 H new ATOM 0 HD2 HIS A 15 18.868 -6.488 -21.495 1.00 60.24 H new ATOM 0 HE1 HIS A 15 19.765 -2.500 -20.357 1.00 74.33 H new ATOM 0 HE2 HIS A 15 18.623 -3.964 -22.101 1.00 3.33 H new ATOM 210 N ARG A 16 18.951 -9.294 -16.554 1.00 65.41 N ATOM 211 CA ARG A 16 19.366 -10.280 -15.563 1.00 1.33 C ATOM 212 C ARG A 16 18.342 -11.404 -15.453 1.00 74.40 C ATOM 213 O ARG A 16 17.537 -11.436 -14.522 1.00 71.14 O ATOM 214 CB ARG A 16 19.556 -9.613 -14.199 1.00 24.21 C ATOM 215 CG ARG A 16 20.620 -10.277 -13.339 1.00 61.45 C ATOM 216 CD ARG A 16 21.886 -9.438 -13.272 1.00 70.25 C ATOM 217 NE ARG A 16 21.659 -8.155 -12.614 1.00 74.13 N ATOM 218 CZ ARG A 16 22.636 -7.346 -12.222 1.00 25.22 C ATOM 219 NH1 ARG A 16 23.902 -7.686 -12.422 1.00 61.00 N ATOM 220 NH2 ARG A 16 22.349 -6.195 -11.629 1.00 22.30 N ATOM 0 H ARG A 16 17.943 -9.238 -16.697 1.00 65.41 H new ATOM 0 HA ARG A 16 20.315 -10.707 -15.887 1.00 1.33 H new ATOM 0 HB2 ARG A 16 19.823 -8.567 -14.350 1.00 24.21 H new ATOM 0 HB3 ARG A 16 18.607 -9.626 -13.663 1.00 24.21 H new ATOM 0 HG2 ARG A 16 20.231 -10.432 -12.333 1.00 61.45 H new ATOM 0 HG3 ARG A 16 20.855 -11.261 -13.745 1.00 61.45 H new ATOM 0 HD2 ARG A 16 22.658 -9.989 -12.735 1.00 70.25 H new ATOM 0 HD3 ARG A 16 22.261 -9.266 -14.281 1.00 70.25 H new ATOM 0 HE ARG A 16 20.696 -7.864 -12.446 1.00 74.13 H new ATOM 0 HH11 ARG A 16 24.127 -8.570 -12.878 1.00 61.00 H new ATOM 0 HH12 ARG A 16 24.651 -7.063 -12.120 1.00 61.00 H new ATOM 0 HH21 ARG A 16 21.376 -5.930 -11.473 1.00 22.30 H new ATOM 0 HH22 ARG A 16 23.101 -5.575 -11.328 1.00 22.30 H new ATOM 234 N SER A 17 18.378 -12.327 -16.410 1.00 0.12 N ATOM 235 CA SER A 17 17.450 -13.452 -16.424 1.00 2.34 C ATOM 236 C SER A 17 17.459 -14.178 -15.082 1.00 72.02 C ATOM 237 O SER A 17 16.413 -14.377 -14.464 1.00 74.44 O ATOM 238 CB SER A 17 17.813 -14.426 -17.546 1.00 41.13 C ATOM 239 OG SER A 17 16.791 -15.389 -17.735 1.00 51.34 O ATOM 0 H SER A 17 19.040 -12.317 -17.186 1.00 0.12 H new ATOM 0 HA SER A 17 16.447 -13.063 -16.601 1.00 2.34 H new ATOM 0 HB2 SER A 17 17.974 -13.875 -18.473 1.00 41.13 H new ATOM 0 HB3 SER A 17 18.751 -14.928 -17.307 1.00 41.13 H new ATOM 0 HG SER A 17 17.046 -15.999 -18.459 1.00 51.34 H new ATOM 245 N LYS A 18 18.646 -14.572 -14.637 1.00 22.11 N ATOM 246 CA LYS A 18 18.794 -15.276 -13.368 1.00 52.14 C ATOM 247 C LYS A 18 18.091 -14.524 -12.244 1.00 11.25 C ATOM 248 O LYS A 18 16.959 -14.845 -11.880 1.00 33.31 O ATOM 249 CB LYS A 18 20.276 -15.453 -13.029 1.00 73.44 C ATOM 250 CG LYS A 18 20.518 -16.006 -11.636 1.00 4.12 C ATOM 251 CD LYS A 18 21.485 -17.179 -11.662 1.00 1.44 C ATOM 252 CE LYS A 18 21.317 -18.066 -10.437 1.00 65.40 C ATOM 253 NZ LYS A 18 22.100 -17.561 -9.275 1.00 73.52 N ATOM 0 H LYS A 18 19.522 -14.416 -15.136 1.00 22.11 H new ATOM 0 HA LYS A 18 18.331 -16.258 -13.470 1.00 52.14 H new ATOM 0 HB2 LYS A 18 20.730 -16.121 -13.760 1.00 73.44 H new ATOM 0 HB3 LYS A 18 20.779 -14.490 -13.121 1.00 73.44 H new ATOM 0 HG2 LYS A 18 20.916 -15.219 -10.995 1.00 4.12 H new ATOM 0 HG3 LYS A 18 19.571 -16.324 -11.200 1.00 4.12 H new ATOM 0 HD2 LYS A 18 21.321 -17.768 -12.564 1.00 1.44 H new ATOM 0 HD3 LYS A 18 22.509 -16.807 -11.706 1.00 1.44 H new ATOM 0 HE2 LYS A 18 20.262 -18.119 -10.169 1.00 65.40 H new ATOM 0 HE3 LYS A 18 21.636 -19.080 -10.677 1.00 65.40 H new ATOM 0 HZ1 LYS A 18 21.959 -18.192 -8.461 1.00 73.52 H new ATOM 0 HZ2 LYS A 18 23.110 -17.535 -9.522 1.00 73.52 H new ATOM 0 HZ3 LYS A 18 21.778 -16.603 -9.030 1.00 73.52 H new ATOM 267 N CYS A 19 18.767 -13.519 -11.697 1.00 3.44 N ATOM 268 CA CYS A 19 18.207 -12.719 -10.615 1.00 31.04 C ATOM 269 C CYS A 19 19.212 -11.675 -10.134 1.00 54.24 C ATOM 270 O CYS A 19 20.273 -12.013 -9.612 1.00 13.11 O ATOM 271 CB CYS A 19 17.794 -13.620 -9.448 1.00 54.24 C ATOM 272 SG CYS A 19 16.084 -13.358 -8.876 1.00 42.13 S ATOM 0 H CYS A 19 19.704 -13.239 -11.986 1.00 3.44 H new ATOM 0 HA CYS A 19 17.326 -12.202 -10.997 1.00 31.04 H new ATOM 0 HB2 CYS A 19 17.910 -14.661 -9.748 1.00 54.24 H new ATOM 0 HB3 CYS A 19 18.475 -13.451 -8.614 1.00 54.24 H new ATOM 277 N GLY A 20 18.866 -10.403 -10.315 1.00 64.22 N ATOM 278 CA GLY A 20 19.748 -9.329 -9.895 1.00 72.34 C ATOM 279 C GLY A 20 18.997 -8.187 -9.239 1.00 72.04 C ATOM 280 O GLY A 20 17.767 -8.169 -9.231 1.00 10.42 O ATOM 0 H GLY A 20 17.992 -10.098 -10.744 1.00 64.22 H new ATOM 0 HA2 GLY A 20 20.488 -9.722 -9.197 1.00 72.34 H new ATOM 0 HA3 GLY A 20 20.294 -8.952 -10.760 1.00 72.34 H new ATOM 284 N MET A 21 19.739 -7.232 -8.689 1.00 23.22 N ATOM 285 CA MET A 21 19.136 -6.081 -8.028 1.00 2.15 C ATOM 286 C MET A 21 19.349 -4.811 -8.845 1.00 10.14 C ATOM 287 O MET A 21 20.478 -4.474 -9.204 1.00 33.22 O ATOM 288 CB MET A 21 19.724 -5.905 -6.626 1.00 42.11 C ATOM 289 CG MET A 21 18.985 -4.879 -5.782 1.00 52.41 C ATOM 290 SD MET A 21 20.034 -4.135 -4.517 1.00 73.43 S ATOM 291 CE MET A 21 20.727 -2.754 -5.421 1.00 64.55 C ATOM 0 H MET A 21 20.759 -7.232 -8.688 1.00 23.22 H new ATOM 0 HA MET A 21 18.064 -6.262 -7.944 1.00 2.15 H new ATOM 0 HB2 MET A 21 19.709 -6.866 -6.111 1.00 42.11 H new ATOM 0 HB3 MET A 21 20.769 -5.607 -6.714 1.00 42.11 H new ATOM 0 HG2 MET A 21 18.593 -4.095 -6.430 1.00 52.41 H new ATOM 0 HG3 MET A 21 18.129 -5.356 -5.304 1.00 52.41 H new ATOM 0 HE1 MET A 21 21.626 -2.402 -4.915 1.00 64.55 H new ATOM 0 HE2 MET A 21 20.981 -3.072 -6.432 1.00 64.55 H new ATOM 0 HE3 MET A 21 19.997 -1.946 -5.467 1.00 64.55 H new ATOM 301 N CYS A 22 18.258 -4.110 -9.136 1.00 45.31 N ATOM 302 CA CYS A 22 18.326 -2.878 -9.912 1.00 3.43 C ATOM 303 C CYS A 22 17.209 -1.919 -9.508 1.00 51.30 C ATOM 304 O CYS A 22 16.301 -2.285 -8.761 1.00 24.31 O ATOM 305 CB CYS A 22 18.234 -3.185 -11.407 1.00 61.23 C ATOM 306 SG CYS A 22 19.782 -3.810 -12.135 1.00 24.33 S ATOM 0 H CYS A 22 17.317 -4.374 -8.846 1.00 45.31 H new ATOM 0 HA CYS A 22 19.284 -2.401 -9.705 1.00 3.43 H new ATOM 0 HB2 CYS A 22 17.446 -3.921 -11.568 1.00 61.23 H new ATOM 0 HB3 CYS A 22 17.936 -2.279 -11.935 1.00 61.23 H new ATOM 311 N CYS A 23 17.282 -0.690 -10.008 1.00 71.50 N ATOM 312 CA CYS A 23 16.278 0.322 -9.702 1.00 32.25 C ATOM 313 C CYS A 23 15.316 0.506 -10.871 1.00 34.41 C ATOM 314 O CYS A 23 15.702 0.381 -12.034 1.00 23.43 O ATOM 315 CB CYS A 23 16.952 1.653 -9.366 1.00 41.23 C ATOM 316 SG CYS A 23 18.357 1.508 -8.216 1.00 22.44 S ATOM 0 H CYS A 23 18.027 -0.371 -10.627 1.00 71.50 H new ATOM 0 HA CYS A 23 15.708 -0.017 -8.837 1.00 32.25 H new ATOM 0 HB2 CYS A 23 17.299 2.115 -10.290 1.00 41.23 H new ATOM 0 HB3 CYS A 23 16.210 2.324 -8.933 1.00 41.23 H new ATOM 321 N LYS A 24 14.061 0.805 -10.556 1.00 75.14 N ATOM 322 CA LYS A 24 13.041 1.008 -11.579 1.00 44.14 C ATOM 323 C LYS A 24 13.415 2.171 -12.493 1.00 74.23 C ATOM 324 O LYS A 24 12.874 2.309 -13.592 1.00 62.34 O ATOM 325 CB LYS A 24 11.682 1.273 -10.929 1.00 31.31 C ATOM 326 CG LYS A 24 10.525 0.599 -11.646 1.00 34.14 C ATOM 327 CD LYS A 24 10.274 -0.800 -11.109 1.00 24.22 C ATOM 328 CE LYS A 24 9.524 -0.765 -9.787 1.00 71.21 C ATOM 329 NZ LYS A 24 9.100 -2.125 -9.353 1.00 62.13 N ATOM 0 H LYS A 24 13.725 0.912 -9.599 1.00 75.14 H new ATOM 0 HA LYS A 24 12.977 0.101 -12.180 1.00 44.14 H new ATOM 0 HB2 LYS A 24 11.709 0.928 -9.895 1.00 31.31 H new ATOM 0 HB3 LYS A 24 11.505 2.348 -10.901 1.00 31.31 H new ATOM 0 HG2 LYS A 24 9.624 1.201 -11.530 1.00 34.14 H new ATOM 0 HG3 LYS A 24 10.738 0.547 -12.714 1.00 34.14 H new ATOM 0 HD2 LYS A 24 9.701 -1.373 -11.838 1.00 24.22 H new ATOM 0 HD3 LYS A 24 11.225 -1.315 -10.975 1.00 24.22 H new ATOM 0 HE2 LYS A 24 10.159 -0.321 -9.021 1.00 71.21 H new ATOM 0 HE3 LYS A 24 8.647 -0.125 -9.884 1.00 71.21 H new ATOM 0 HZ1 LYS A 24 8.592 -2.058 -8.448 1.00 62.13 H new ATOM 0 HZ2 LYS A 24 8.473 -2.539 -10.072 1.00 62.13 H new ATOM 0 HZ3 LYS A 24 9.938 -2.729 -9.236 1.00 62.13 H new ATOM 343 N THR A 25 14.341 3.006 -12.035 1.00 33.12 N ATOM 344 CA THR A 25 14.785 4.156 -12.811 1.00 45.51 C ATOM 345 C THR A 25 13.620 4.807 -13.546 1.00 54.24 C ATOM 346 O THR A 25 12.746 5.417 -12.929 1.00 23.02 O ATOM 347 CB THR A 25 15.866 3.760 -13.834 1.00 71.25 C ATOM 348 OG1 THR A 25 16.442 4.934 -14.419 1.00 31.44 O ATOM 349 CG2 THR A 25 15.279 2.879 -14.927 1.00 62.31 C ATOM 0 H THR A 25 14.799 2.907 -11.129 1.00 33.12 H new ATOM 0 HA THR A 25 15.208 4.869 -12.104 1.00 45.51 H new ATOM 0 HB THR A 25 16.640 3.198 -13.312 1.00 71.25 H new ATOM 0 HG1 THR A 25 17.129 4.673 -15.067 1.00 31.44 H new ATOM 0 HG21 THR A 25 16.061 2.612 -15.638 1.00 62.31 H new ATOM 0 HG22 THR A 25 14.868 1.973 -14.482 1.00 62.31 H new ATOM 0 HG23 THR A 25 14.487 3.420 -15.445 1.00 62.31 H new