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= -0.144 X(o=-0.14,f=-0.5) 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 -42:sc= 0.749 USER MOD ----------------------------------------------------------------- ATOM 97 N CYS A 7 14.824 0.451 -5.634 1.00 23.31 N ATOM 98 CA CYS A 7 15.861 -0.526 -5.947 1.00 22.22 C ATOM 99 C CYS A 7 15.634 -1.825 -5.179 1.00 2.42 C ATOM 100 O CYS A 7 15.600 -1.832 -3.948 1.00 34.31 O ATOM 101 CB CYS A 7 17.243 0.041 -5.615 1.00 35.04 C ATOM 102 SG CYS A 7 18.436 -0.057 -6.988 1.00 20.03 S ATOM 0 HA CYS A 7 15.811 -0.742 -7.014 1.00 22.22 H new ATOM 0 HB2 CYS A 7 17.134 1.084 -5.316 1.00 35.04 H new ATOM 0 HB3 CYS A 7 17.648 -0.496 -4.757 1.00 35.04 H new ATOM 107 N ILE A 8 15.481 -2.922 -5.913 1.00 54.21 N ATOM 108 CA ILE A 8 15.259 -4.226 -5.302 1.00 11.03 C ATOM 109 C ILE A 8 15.704 -5.351 -6.229 1.00 63.30 C ATOM 110 O ILE A 8 16.169 -5.105 -7.343 1.00 11.51 O ATOM 111 CB ILE A 8 13.777 -4.432 -4.938 1.00 1.34 C ATOM 112 CG1 ILE A 8 12.878 -3.965 -6.084 1.00 40.10 C ATOM 113 CG2 ILE A 8 13.438 -3.688 -3.655 1.00 2.34 C ATOM 114 CD1 ILE A 8 11.466 -4.500 -6.000 1.00 73.34 C ATOM 0 H ILE A 8 15.507 -2.933 -6.933 1.00 54.21 H new ATOM 0 HA ILE A 8 15.856 -4.253 -4.390 1.00 11.03 H new ATOM 0 HB ILE A 8 13.603 -5.496 -4.775 1.00 1.34 H new ATOM 0 HG12 ILE A 8 12.845 -2.875 -6.089 1.00 40.10 H new ATOM 0 HG13 ILE A 8 13.320 -4.275 -7.031 1.00 40.10 H new ATOM 0 HG21 ILE A 8 12.387 -3.843 -3.411 1.00 2.34 H new ATOM 0 HG22 ILE A 8 14.059 -4.064 -2.842 1.00 2.34 H new ATOM 0 HG23 ILE A 8 13.625 -2.623 -3.792 1.00 2.34 H new ATOM 0 HD11 ILE A 8 10.885 -4.128 -6.844 1.00 73.34 H new ATOM 0 HD12 ILE A 8 11.488 -5.589 -6.026 1.00 73.34 H new ATOM 0 HD13 ILE A 8 11.006 -4.168 -5.069 1.00 73.34 H new ATOM 126 N PHE A 9 15.558 -6.587 -5.764 1.00 13.54 N ATOM 127 CA PHE A 9 15.945 -7.752 -6.553 1.00 11.34 C ATOM 128 C PHE A 9 14.821 -8.166 -7.498 1.00 14.34 C ATOM 129 O PHE A 9 13.648 -7.879 -7.250 1.00 42.33 O ATOM 130 CB PHE A 9 16.309 -8.919 -5.632 1.00 51.03 C ATOM 131 CG PHE A 9 17.774 -9.249 -5.635 1.00 60.21 C ATOM 132 CD1 PHE A 9 18.342 -9.931 -6.699 1.00 30.53 C ATOM 133 CD2 PHE A 9 18.583 -8.879 -4.573 1.00 41.13 C ATOM 134 CE1 PHE A 9 19.690 -10.237 -6.705 1.00 11.11 C ATOM 135 CE2 PHE A 9 19.932 -9.181 -4.574 1.00 75.11 C ATOM 136 CZ PHE A 9 20.485 -9.862 -5.640 1.00 44.50 C ATOM 0 H PHE A 9 15.175 -6.808 -4.845 1.00 13.54 H new ATOM 0 HA PHE A 9 16.817 -7.483 -7.150 1.00 11.34 H new ATOM 0 HB2 PHE A 9 16.001 -8.678 -4.615 1.00 51.03 H new ATOM 0 HB3 PHE A 9 15.745 -9.801 -5.936 1.00 51.03 H new ATOM 0 HD1 PHE A 9 17.724 -10.227 -7.534 1.00 30.53 H new ATOM 0 HD2 PHE A 9 18.155 -8.349 -3.735 1.00 41.13 H new ATOM 0 HE1 PHE A 9 20.121 -10.768 -7.541 1.00 11.11 H new ATOM 0 HE2 PHE A 9 20.553 -8.884 -3.742 1.00 75.11 H new ATOM 0 HZ PHE A 9 21.538 -10.101 -5.641 1.00 44.50 H new ATOM 146 N CYS A 10 15.186 -8.842 -8.581 1.00 1.11 N ATOM 147 CA CYS A 10 14.210 -9.296 -9.565 1.00 5.51 C ATOM 148 C CYS A 10 14.822 -10.338 -10.498 1.00 2.33 C ATOM 149 O CYS A 10 15.969 -10.204 -10.929 1.00 35.52 O ATOM 150 CB CYS A 10 13.687 -8.111 -10.380 1.00 20.02 C ATOM 151 SG CYS A 10 14.886 -6.752 -10.570 1.00 70.44 S ATOM 0 H CYS A 10 16.151 -9.088 -8.800 1.00 1.11 H new ATOM 0 HA CYS A 10 13.379 -9.756 -9.030 1.00 5.51 H new ATOM 0 HB2 CYS A 10 13.395 -8.465 -11.369 1.00 20.02 H new ATOM 0 HB3 CYS A 10 12.788 -7.723 -9.902 1.00 20.02 H new ATOM 156 N CYS A 11 14.051 -11.375 -10.805 1.00 1.10 N ATOM 157 CA CYS A 11 14.515 -12.440 -11.686 1.00 5.55 C ATOM 158 C CYS A 11 14.102 -12.170 -13.130 1.00 14.11 C ATOM 159 O CYS A 11 13.065 -12.647 -13.589 1.00 12.20 O ATOM 160 CB CYS A 11 13.957 -13.789 -11.227 1.00 41.31 C ATOM 161 SG CYS A 11 14.738 -14.441 -9.716 1.00 22.24 S ATOM 0 H CYS A 11 13.101 -11.501 -10.456 1.00 1.10 H new ATOM 0 HA CYS A 11 15.604 -12.470 -11.638 1.00 5.55 H new ATOM 0 HB2 CYS A 11 12.886 -13.687 -11.055 1.00 41.31 H new ATOM 0 HB3 CYS A 11 14.083 -14.515 -12.031 1.00 41.31 H new ATOM 166 N GLY A 12 14.922 -11.403 -13.841 1.00 42.42 N ATOM 167 CA GLY A 12 14.625 -11.083 -15.225 1.00 11.04 C ATOM 168 C GLY A 12 14.434 -9.596 -15.449 1.00 71.42 C ATOM 169 O GLY A 12 13.528 -9.182 -16.173 1.00 0.31 O ATOM 0 H GLY A 12 15.787 -10.997 -13.483 1.00 42.42 H new ATOM 0 HA2 GLY A 12 15.436 -11.442 -15.859 1.00 11.04 H new ATOM 0 HA3 GLY A 12 13.723 -11.612 -15.531 1.00 11.04 H new ATOM 173 N CYS A 13 15.286 -8.791 -14.825 1.00 4.12 N ATOM 174 CA CYS A 13 15.207 -7.341 -14.957 1.00 34.34 C ATOM 175 C CYS A 13 16.579 -6.746 -15.257 1.00 51.25 C ATOM 176 O CYS A 13 17.605 -7.407 -15.089 1.00 4.41 O ATOM 177 CB CYS A 13 14.639 -6.722 -13.678 1.00 0.00 C ATOM 178 SG CYS A 13 15.787 -6.752 -12.264 1.00 45.01 S ATOM 0 H CYS A 13 16.041 -9.118 -14.222 1.00 4.12 H new ATOM 0 HA CYS A 13 14.542 -7.113 -15.790 1.00 34.34 H new ATOM 0 HB2 CYS A 13 14.357 -5.689 -13.881 1.00 0.00 H new ATOM 0 HB3 CYS A 13 13.728 -7.253 -13.404 1.00 0.00 H new ATOM 183 N CYS A 14 16.590 -5.494 -15.702 1.00 22.31 N ATOM 184 CA CYS A 14 17.836 -4.809 -16.027 1.00 55.52 C ATOM 185 C CYS A 14 18.859 -5.783 -16.603 1.00 42.31 C ATOM 186 O CYS A 14 20.027 -5.776 -16.214 1.00 21.02 O ATOM 187 CB CYS A 14 18.407 -4.129 -14.781 1.00 41.44 C ATOM 188 SG CYS A 14 18.868 -5.283 -13.450 1.00 21.12 S ATOM 0 H CYS A 14 15.750 -4.933 -15.846 1.00 22.31 H new ATOM 0 HA CYS A 14 17.620 -4.051 -16.780 1.00 55.52 H new ATOM 0 HB2 CYS A 14 19.286 -3.551 -15.066 1.00 41.44 H new ATOM 0 HB3 CYS A 14 17.671 -3.423 -14.396 1.00 41.44 H new ATOM 193 N HIS A 15 18.412 -6.620 -17.534 1.00 44.02 N ATOM 194 CA HIS A 15 19.289 -7.601 -18.165 1.00 40.14 C ATOM 195 C HIS A 15 19.865 -8.561 -17.129 1.00 1.12 C ATOM 196 O HIS A 15 21.035 -8.463 -16.761 1.00 3.14 O ATOM 197 CB HIS A 15 20.422 -6.897 -18.910 1.00 40.35 C ATOM 198 CG HIS A 15 19.958 -5.766 -19.776 1.00 44.35 C ATOM 199 ND1 HIS A 15 18.697 -5.712 -20.332 1.00 73.05 N ATOM 200 CD2 HIS A 15 20.594 -4.641 -20.180 1.00 52.15 C ATOM 201 CE1 HIS A 15 18.578 -4.604 -21.042 1.00 32.12 C ATOM 202 NE2 HIS A 15 19.715 -3.936 -20.965 1.00 41.50 N ATOM 0 H HIS A 15 17.448 -6.639 -17.868 1.00 44.02 H new ATOM 0 HA HIS A 15 18.697 -8.176 -18.877 1.00 40.14 H new ATOM 0 HB2 HIS A 15 21.141 -6.517 -18.185 1.00 40.35 H new ATOM 0 HB3 HIS A 15 20.947 -7.625 -19.528 1.00 40.35 H new ATOM 0 HD2 HIS A 15 21.604 -4.352 -19.931 1.00 52.15 H new ATOM 0 HE1 HIS A 15 17.701 -4.297 -21.592 1.00 32.12 H new ATOM 0 HE2 HIS A 15 19.909 -3.042 -21.416 1.00 41.50 H new ATOM 210 N ARG A 16 19.035 -9.488 -16.661 1.00 50.12 N ATOM 211 CA ARG A 16 19.461 -10.464 -15.666 1.00 43.12 C ATOM 212 C ARG A 16 18.419 -11.566 -15.505 1.00 21.32 C ATOM 213 O ARG A 16 17.621 -11.547 -14.569 1.00 14.43 O ATOM 214 CB ARG A 16 19.707 -9.778 -14.321 1.00 65.51 C ATOM 215 CG ARG A 16 20.848 -10.390 -13.525 1.00 22.11 C ATOM 216 CD ARG A 16 22.166 -9.685 -13.809 1.00 21.24 C ATOM 217 NE ARG A 16 22.102 -8.260 -13.496 1.00 60.24 N ATOM 218 CZ ARG A 16 22.334 -7.761 -12.288 1.00 5.54 C ATOM 219 NH1 ARG A 16 22.644 -8.567 -11.283 1.00 23.12 N ATOM 220 NH2 ARG A 16 22.257 -6.451 -12.083 1.00 72.22 N ATOM 0 H ARG A 16 18.063 -9.583 -16.956 1.00 50.12 H new ATOM 0 HA ARG A 16 20.391 -10.916 -16.011 1.00 43.12 H new ATOM 0 HB2 ARG A 16 19.921 -8.723 -14.494 1.00 65.51 H new ATOM 0 HB3 ARG A 16 18.795 -9.825 -13.727 1.00 65.51 H new ATOM 0 HG2 ARG A 16 20.624 -10.329 -12.460 1.00 22.11 H new ATOM 0 HG3 ARG A 16 20.939 -11.448 -13.772 1.00 22.11 H new ATOM 0 HD2 ARG A 16 22.959 -10.150 -13.223 1.00 21.24 H new ATOM 0 HD3 ARG A 16 22.427 -9.814 -14.859 1.00 21.24 H new ATOM 0 HE ARG A 16 21.866 -7.612 -14.248 1.00 60.24 H new ATOM 0 HH11 ARG A 16 22.705 -9.574 -11.437 1.00 23.12 H new ATOM 0 HH12 ARG A 16 22.822 -8.181 -10.356 1.00 23.12 H new ATOM 0 HH21 ARG A 16 22.019 -5.827 -12.854 1.00 72.22 H new ATOM 0 HH22 ARG A 16 22.435 -6.069 -11.154 1.00 72.22 H new ATOM 234 N SER A 17 18.434 -12.526 -16.424 1.00 31.03 N ATOM 235 CA SER A 17 17.487 -13.635 -16.386 1.00 11.14 C ATOM 236 C SER A 17 17.496 -14.309 -15.017 1.00 75.31 C ATOM 237 O SER A 17 16.449 -14.483 -14.391 1.00 23.43 O ATOM 238 CB SER A 17 17.823 -14.657 -17.473 1.00 33.22 C ATOM 239 OG SER A 17 16.786 -15.613 -17.612 1.00 73.41 O ATOM 0 H SER A 17 19.091 -12.559 -17.204 1.00 31.03 H new ATOM 0 HA SER A 17 16.489 -13.236 -16.569 1.00 11.14 H new ATOM 0 HB2 SER A 17 17.979 -14.145 -18.422 1.00 33.22 H new ATOM 0 HB3 SER A 17 18.757 -15.162 -17.226 1.00 33.22 H new ATOM 0 HG SER A 17 17.024 -16.254 -18.314 1.00 73.41 H new ATOM 245 N LYS A 18 18.683 -14.688 -14.559 1.00 31.21 N ATOM 246 CA LYS A 18 18.831 -15.344 -13.264 1.00 14.40 C ATOM 247 C LYS A 18 18.113 -14.557 -12.172 1.00 53.22 C ATOM 248 O LYS A 18 16.981 -14.874 -11.807 1.00 20.12 O ATOM 249 CB LYS A 18 20.312 -15.491 -12.911 1.00 63.20 C ATOM 250 CG LYS A 18 20.553 -15.993 -11.497 1.00 63.30 C ATOM 251 CD LYS A 18 21.281 -14.958 -10.656 1.00 33.23 C ATOM 252 CE LYS A 18 22.261 -15.613 -9.693 1.00 11.14 C ATOM 253 NZ LYS A 18 22.803 -14.638 -8.707 1.00 4.41 N ATOM 0 H LYS A 18 19.558 -14.553 -15.065 1.00 31.21 H new ATOM 0 HA LYS A 18 18.380 -16.334 -13.331 1.00 14.40 H new ATOM 0 HB2 LYS A 18 20.779 -16.179 -13.616 1.00 63.20 H new ATOM 0 HB3 LYS A 18 20.804 -14.526 -13.034 1.00 63.20 H new ATOM 0 HG2 LYS A 18 19.599 -16.238 -11.029 1.00 63.30 H new ATOM 0 HG3 LYS A 18 21.137 -16.913 -11.531 1.00 63.30 H new ATOM 0 HD2 LYS A 18 21.816 -14.268 -11.309 1.00 33.23 H new ATOM 0 HD3 LYS A 18 20.556 -14.368 -10.095 1.00 33.23 H new ATOM 0 HE2 LYS A 18 21.763 -16.426 -9.164 1.00 11.14 H new ATOM 0 HE3 LYS A 18 23.083 -16.056 -10.256 1.00 11.14 H new ATOM 0 HZ1 LYS A 18 23.466 -15.122 -8.069 1.00 4.41 H new ATOM 0 HZ2 LYS A 18 23.300 -13.876 -9.210 1.00 4.41 H new ATOM 0 HZ3 LYS A 18 22.021 -14.234 -8.152 1.00 4.41 H new ATOM 267 N CYS A 19 18.778 -13.529 -11.655 1.00 21.53 N ATOM 268 CA CYS A 19 18.204 -12.696 -10.605 1.00 23.22 C ATOM 269 C CYS A 19 19.200 -11.635 -10.147 1.00 50.10 C ATOM 270 O CYS A 19 20.257 -11.952 -9.606 1.00 25.20 O ATOM 271 CB CYS A 19 17.780 -13.560 -9.415 1.00 1.11 C ATOM 272 SG CYS A 19 16.064 -13.282 -8.870 1.00 31.41 S ATOM 0 H CYS A 19 19.716 -13.253 -11.947 1.00 21.53 H new ATOM 0 HA CYS A 19 17.327 -12.194 -11.013 1.00 23.22 H new ATOM 0 HB2 CYS A 19 17.900 -14.610 -9.681 1.00 1.11 H new ATOM 0 HB3 CYS A 19 18.452 -13.364 -8.579 1.00 1.11 H new ATOM 277 N GLY A 20 18.853 -10.371 -10.369 1.00 55.32 N ATOM 278 CA GLY A 20 19.725 -9.280 -9.974 1.00 22.43 C ATOM 279 C GLY A 20 18.971 -8.146 -9.309 1.00 42.42 C ATOM 280 O GLY A 20 17.741 -8.131 -9.299 1.00 33.22 O ATOM 0 H GLY A 20 17.983 -10.083 -10.816 1.00 55.32 H new ATOM 0 HA2 GLY A 20 20.486 -9.657 -9.290 1.00 22.43 H new ATOM 0 HA3 GLY A 20 20.246 -8.900 -10.852 1.00 22.43 H new ATOM 284 N MET A 21 19.712 -7.193 -8.751 1.00 74.14 N ATOM 285 CA MET A 21 19.104 -6.049 -8.082 1.00 3.25 C ATOM 286 C MET A 21 19.322 -4.770 -8.885 1.00 35.45 C ATOM 287 O MET A 21 20.449 -4.440 -9.252 1.00 55.05 O ATOM 288 CB MET A 21 19.686 -5.886 -6.675 1.00 31.31 C ATOM 289 CG MET A 21 18.942 -4.871 -5.823 1.00 34.21 C ATOM 290 SD MET A 21 20.052 -3.765 -4.933 1.00 40.31 S ATOM 291 CE MET A 21 20.435 -4.756 -3.492 1.00 1.44 C ATOM 0 H MET A 21 20.732 -7.191 -8.749 1.00 74.14 H new ATOM 0 HA MET A 21 18.032 -6.232 -8.006 1.00 3.25 H new ATOM 0 HB2 MET A 21 19.671 -6.852 -6.170 1.00 31.31 H new ATOM 0 HB3 MET A 21 20.730 -5.585 -6.755 1.00 31.31 H new ATOM 0 HG2 MET A 21 18.282 -4.282 -6.460 1.00 34.21 H new ATOM 0 HG3 MET A 21 18.309 -5.397 -5.108 1.00 34.21 H new ATOM 0 HE1 MET A 21 21.115 -4.205 -2.842 1.00 1.44 H new ATOM 0 HE2 MET A 21 19.516 -4.980 -2.950 1.00 1.44 H new ATOM 0 HE3 MET A 21 20.907 -5.687 -3.806 1.00 1.44 H new ATOM 301 N CYS A 22 18.234 -4.054 -9.153 1.00 65.11 N ATOM 302 CA CYS A 22 18.305 -2.812 -9.914 1.00 31.22 C ATOM 303 C CYS A 22 17.211 -1.843 -9.475 1.00 51.04 C ATOM 304 O CYS A 22 16.303 -2.211 -8.729 1.00 24.00 O ATOM 305 CB CYS A 22 18.178 -3.098 -11.411 1.00 34.54 C ATOM 306 SG CYS A 22 19.684 -3.793 -12.165 1.00 75.03 S ATOM 0 H CYS A 22 17.294 -4.313 -8.855 1.00 65.11 H new ATOM 0 HA CYS A 22 19.274 -2.351 -9.721 1.00 31.22 H new ATOM 0 HB2 CYS A 22 17.352 -3.792 -11.569 1.00 34.54 H new ATOM 0 HB3 CYS A 22 17.920 -2.173 -11.926 1.00 34.54 H new ATOM 311 N CYS A 23 17.304 -0.603 -9.944 1.00 20.03 N ATOM 312 CA CYS A 23 16.324 0.420 -9.601 1.00 62.41 C ATOM 313 C CYS A 23 15.352 0.650 -10.755 1.00 1.41 C ATOM 314 O CYS A 23 15.724 0.550 -11.924 1.00 54.10 O ATOM 315 CB CYS A 23 17.027 1.731 -9.243 1.00 64.33 C ATOM 316 SG CYS A 23 18.441 1.531 -8.112 1.00 30.25 S ATOM 0 H CYS A 23 18.049 -0.283 -10.563 1.00 20.03 H new ATOM 0 HA CYS A 23 15.759 0.071 -8.737 1.00 62.41 H new ATOM 0 HB2 CYS A 23 17.373 2.207 -10.160 1.00 64.33 H new ATOM 0 HB3 CYS A 23 16.303 2.406 -8.787 1.00 64.33 H new ATOM 321 N LYS A 24 14.105 0.960 -10.417 1.00 75.35 N ATOM 322 CA LYS A 24 13.078 1.206 -11.423 1.00 15.11 C ATOM 323 C LYS A 24 13.464 2.379 -12.319 1.00 23.32 C ATOM 324 O LYS A 24 12.920 2.545 -13.411 1.00 53.22 O ATOM 325 CB LYS A 24 11.732 1.487 -10.750 1.00 24.22 C ATOM 326 CG LYS A 24 10.552 0.846 -11.459 1.00 73.24 C ATOM 327 CD LYS A 24 10.217 -0.513 -10.868 1.00 14.31 C ATOM 328 CE LYS A 24 10.852 -1.641 -11.665 1.00 4.33 C ATOM 329 NZ LYS A 24 11.030 -2.869 -10.843 1.00 34.31 N ATOM 0 H LYS A 24 13.781 1.047 -9.454 1.00 75.35 H new ATOM 0 HA LYS A 24 12.989 0.313 -12.041 1.00 15.11 H new ATOM 0 HB2 LYS A 24 11.767 1.126 -9.722 1.00 24.22 H new ATOM 0 HB3 LYS A 24 11.576 2.565 -10.705 1.00 24.22 H new ATOM 0 HG2 LYS A 24 9.683 1.500 -11.385 1.00 73.24 H new ATOM 0 HG3 LYS A 24 10.779 0.737 -12.519 1.00 73.24 H new ATOM 0 HD2 LYS A 24 10.563 -0.557 -9.835 1.00 14.31 H new ATOM 0 HD3 LYS A 24 9.135 -0.645 -10.848 1.00 14.31 H new ATOM 0 HE2 LYS A 24 10.229 -1.870 -12.530 1.00 4.33 H new ATOM 0 HE3 LYS A 24 11.820 -1.316 -12.046 1.00 4.33 H new ATOM 0 HZ1 LYS A 24 11.466 -3.615 -11.423 1.00 34.31 H new ATOM 0 HZ2 LYS A 24 11.645 -2.657 -10.031 1.00 34.31 H new ATOM 0 HZ3 LYS A 24 10.104 -3.194 -10.500 1.00 34.31 H new ATOM 343 N THR A 25 14.409 3.188 -11.852 1.00 23.42 N ATOM 344 CA THR A 25 14.870 4.344 -12.611 1.00 72.21 C ATOM 345 C THR A 25 13.710 5.030 -13.325 1.00 30.33 C ATOM 346 O THR A 25 13.912 5.775 -14.284 1.00 12.03 O ATOM 347 CB THR A 25 15.934 3.946 -13.650 1.00 43.23 C ATOM 348 OG1 THR A 25 16.526 5.120 -14.218 1.00 5.21 O ATOM 349 CG2 THR A 25 15.323 3.096 -14.753 1.00 44.34 C ATOM 0 H THR A 25 14.871 3.064 -10.951 1.00 23.42 H new ATOM 0 HA THR A 25 15.314 5.036 -11.895 1.00 72.21 H new ATOM 0 HB THR A 25 16.702 3.360 -13.145 1.00 43.23 H new ATOM 0 HG1 THR A 25 15.828 5.783 -14.399 1.00 5.21 H new ATOM 0 HG21 THR A 25 16.094 2.827 -15.475 1.00 44.34 H new ATOM 0 HG22 THR A 25 14.899 2.190 -14.321 1.00 44.34 H new ATOM 0 HG23 THR A 25 14.537 3.661 -15.255 1.00 44.34 H new