USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 127 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 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 74:sc= 1.23 USER MOD Single : A 21 ASN : amide:sc= 0.923 K(o=0.92,f=0) USER MOD Single : A 22 LYS NZ :NH3+ -124:sc= 1.04 (180deg=-0.601) USER MOD Single : A 24 THR OG1 : rot -17:sc= 0.873 USER MOD ----------------------------------------------------------------- ATOM 141 N GLY A 10 -6.564 0.217 0.859 1.00 0.00 N ATOM 142 CA GLY A 10 -6.075 -0.973 1.598 1.00 0.00 C ATOM 143 C GLY A 10 -5.460 -2.049 0.695 1.00 0.00 C ATOM 144 O GLY A 10 -4.390 -2.601 0.987 1.00 0.00 O ATOM 0 HA2 GLY A 10 -5.331 -0.656 2.329 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.904 -1.409 2.156 1.00 0.00 H new ATOM 148 N ASP A 11 -6.102 -2.388 -0.445 1.00 0.00 N ATOM 149 CA ASP A 11 -5.522 -3.364 -1.411 1.00 0.00 C ATOM 150 C ASP A 11 -4.301 -2.802 -2.158 1.00 0.00 C ATOM 151 O ASP A 11 -3.612 -3.604 -2.796 1.00 0.00 O ATOM 152 CB ASP A 11 -6.554 -3.923 -2.436 1.00 0.00 C ATOM 153 CG ASP A 11 -7.752 -4.615 -1.767 1.00 0.00 C ATOM 154 OD1 ASP A 11 -7.681 -5.111 -0.645 1.00 0.00 O ATOM 155 OD2 ASP A 11 -8.935 -4.705 -2.399 1.00 0.00 O ATOM 0 H ASP A 11 -7.008 -2.010 -0.721 1.00 0.00 H new ATOM 0 HA ASP A 11 -5.198 -4.197 -0.787 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -6.916 -3.106 -3.061 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -6.054 -4.632 -3.096 1.00 0.00 H new ATOM 161 N LEU A 12 -3.971 -1.474 -2.119 1.00 0.00 N ATOM 162 CA LEU A 12 -2.653 -0.917 -2.555 1.00 0.00 C ATOM 163 C LEU A 12 -1.629 -0.787 -1.414 1.00 0.00 C ATOM 164 O LEU A 12 -0.426 -1.044 -1.600 1.00 0.00 O ATOM 165 CB LEU A 12 -2.828 0.479 -3.224 1.00 0.00 C ATOM 166 CG LEU A 12 -3.700 0.451 -4.518 1.00 0.00 C ATOM 167 CD1 LEU A 12 -3.969 1.906 -4.995 1.00 0.00 C ATOM 168 CD2 LEU A 12 -3.019 -0.361 -5.655 1.00 0.00 C ATOM 0 H LEU A 12 -4.616 -0.759 -1.783 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.263 -1.640 -3.272 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.282 1.162 -2.506 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.845 0.881 -3.468 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.642 -0.042 -4.279 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.578 1.886 -5.899 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.497 2.453 -4.214 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.021 2.400 -5.207 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.658 -0.356 -6.538 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.058 0.091 -5.900 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.863 -1.388 -5.325 1.00 0.00 H new ATOM 180 N VAL A 13 -2.036 -0.328 -0.210 1.00 0.00 N ATOM 181 CA VAL A 13 -1.079 0.024 0.877 1.00 0.00 C ATOM 182 C VAL A 13 -0.108 -1.118 1.204 1.00 0.00 C ATOM 183 O VAL A 13 1.097 -0.908 1.387 1.00 0.00 O ATOM 184 CB VAL A 13 -1.749 0.626 2.155 1.00 0.00 C ATOM 185 CG1 VAL A 13 -2.356 -0.457 3.089 1.00 0.00 C ATOM 186 CG2 VAL A 13 -0.721 1.475 2.956 1.00 0.00 C ATOM 0 H VAL A 13 -3.016 -0.191 0.039 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.481 0.837 0.466 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.568 1.254 1.805 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.806 0.023 3.958 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.119 -1.018 2.548 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.570 -1.137 3.417 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.202 1.887 3.843 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.116 0.844 3.257 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.355 2.289 2.330 1.00 0.00 H new ATOM 196 N LYS A 14 -0.584 -2.386 1.255 1.00 0.00 N ATOM 197 CA LYS A 14 0.317 -3.553 1.429 1.00 0.00 C ATOM 198 C LYS A 14 1.414 -3.602 0.355 1.00 0.00 C ATOM 199 O LYS A 14 2.565 -3.947 0.643 1.00 0.00 O ATOM 200 CB LYS A 14 -0.490 -4.884 1.442 1.00 0.00 C ATOM 201 CG LYS A 14 0.425 -6.112 1.711 1.00 0.00 C ATOM 202 CD LYS A 14 -0.414 -7.411 1.854 1.00 0.00 C ATOM 203 CE LYS A 14 0.506 -8.636 2.114 1.00 0.00 C ATOM 204 NZ LYS A 14 -0.295 -9.874 2.250 1.00 0.00 N ATOM 0 H LYS A 14 -1.573 -2.626 1.179 1.00 0.00 H new ATOM 0 HA LYS A 14 0.808 -3.432 2.395 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.264 -4.832 2.208 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.997 -5.011 0.485 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.139 -6.224 0.895 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.004 -5.947 2.620 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.123 -7.303 2.674 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.997 -7.574 0.948 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.216 -8.745 1.294 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.089 -8.473 3.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.339 -10.680 2.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.955 -9.775 3.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.832 -10.038 1.375 1.00 0.00 H new ATOM 217 N TRP A 15 1.114 -3.235 -0.917 1.00 0.00 N ATOM 218 CA TRP A 15 2.104 -3.232 -2.023 1.00 0.00 C ATOM 219 C TRP A 15 3.029 -2.024 -1.879 1.00 0.00 C ATOM 220 O TRP A 15 4.239 -2.135 -2.101 1.00 0.00 O ATOM 221 CB TRP A 15 1.459 -3.237 -3.436 1.00 0.00 C ATOM 222 CG TRP A 15 0.451 -4.381 -3.555 1.00 0.00 C ATOM 223 CD1 TRP A 15 -0.816 -4.346 -3.069 1.00 0.00 C ATOM 224 CD2 TRP A 15 0.605 -5.676 -4.163 1.00 0.00 C ATOM 225 NE1 TRP A 15 -1.484 -5.508 -3.345 1.00 0.00 N ATOM 226 CE2 TRP A 15 -0.611 -6.332 -4.009 1.00 0.00 C ATOM 227 CE3 TRP A 15 1.701 -6.285 -4.812 1.00 0.00 C ATOM 228 CZ2 TRP A 15 -0.793 -7.642 -4.504 1.00 0.00 C ATOM 229 CZ3 TRP A 15 1.519 -7.569 -5.294 1.00 0.00 C ATOM 230 CH2 TRP A 15 0.280 -8.242 -5.141 1.00 0.00 C ATOM 0 H TRP A 15 0.182 -2.934 -1.203 1.00 0.00 H new ATOM 0 HA TRP A 15 2.668 -4.161 -1.940 1.00 0.00 H new ATOM 0 HB2 TRP A 15 0.962 -2.285 -3.620 1.00 0.00 H new ATOM 0 HB3 TRP A 15 2.233 -3.344 -4.196 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -1.242 -3.510 -2.534 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -2.451 -5.722 -3.102 1.00 0.00 H new ATOM 0 HE3 TRP A 15 2.643 -5.770 -4.927 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.735 -8.157 -4.390 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 2.335 -8.068 -5.796 1.00 0.00 H new ATOM 0 HH2 TRP A 15 0.171 -9.244 -5.530 1.00 0.00 H new ATOM 241 N ILE A 16 2.502 -0.835 -1.505 1.00 0.00 N ATOM 242 CA ILE A 16 3.361 0.317 -1.102 1.00 0.00 C ATOM 243 C ILE A 16 4.343 -0.095 0.010 1.00 0.00 C ATOM 244 O ILE A 16 5.544 0.200 -0.019 1.00 0.00 O ATOM 245 CB ILE A 16 2.527 1.577 -0.696 1.00 0.00 C ATOM 246 CG1 ILE A 16 1.656 2.072 -1.895 1.00 0.00 C ATOM 247 CG2 ILE A 16 3.467 2.714 -0.195 1.00 0.00 C ATOM 248 CD1 ILE A 16 0.667 3.205 -1.507 1.00 0.00 C ATOM 0 H ILE A 16 1.501 -0.643 -1.472 1.00 0.00 H new ATOM 0 HA ILE A 16 3.941 0.605 -1.979 1.00 0.00 H new ATOM 0 HB ILE A 16 1.858 1.298 0.119 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.312 2.428 -2.690 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.094 1.230 -2.299 1.00 0.00 H new ATOM 0 HG21 ILE A 16 2.871 3.583 0.083 1.00 0.00 H new ATOM 0 HG22 ILE A 16 4.028 2.366 0.672 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.161 2.989 -0.990 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.093 3.503 -2.384 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.012 2.846 -0.734 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.225 4.062 -1.130 1.00 0.00 H new ATOM 260 N ILE A 17 3.860 -0.797 1.060 1.00 0.00 N ATOM 261 CA ILE A 17 4.693 -1.225 2.218 1.00 0.00 C ATOM 262 C ILE A 17 5.690 -2.312 1.802 1.00 0.00 C ATOM 263 O ILE A 17 6.878 -2.245 2.150 1.00 0.00 O ATOM 264 CB ILE A 17 3.775 -1.661 3.411 1.00 0.00 C ATOM 265 CG1 ILE A 17 3.040 -0.416 4.003 1.00 0.00 C ATOM 266 CG2 ILE A 17 4.557 -2.394 4.539 1.00 0.00 C ATOM 267 CD1 ILE A 17 1.867 -0.805 4.943 1.00 0.00 C ATOM 0 H ILE A 17 2.884 -1.085 1.133 1.00 0.00 H new ATOM 0 HA ILE A 17 5.289 -0.381 2.565 1.00 0.00 H new ATOM 0 HB ILE A 17 3.050 -2.369 3.009 1.00 0.00 H new ATOM 0 HG12 ILE A 17 3.755 0.195 4.554 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.658 0.198 3.187 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.869 -2.672 5.338 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.024 -3.292 4.134 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.327 -1.733 4.937 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.392 0.099 5.326 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.135 -1.392 4.388 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.249 -1.395 5.776 1.00 0.00 H new ATOM 279 N ASP A 18 5.252 -3.335 1.035 1.00 0.00 N ATOM 280 CA ASP A 18 6.177 -4.304 0.396 1.00 0.00 C ATOM 281 C ASP A 18 7.236 -3.537 -0.397 1.00 0.00 C ATOM 282 O ASP A 18 8.427 -3.562 -0.069 1.00 0.00 O ATOM 283 CB ASP A 18 5.467 -5.320 -0.548 1.00 0.00 C ATOM 284 CG ASP A 18 4.886 -6.524 0.202 1.00 0.00 C ATOM 285 OD1 ASP A 18 4.284 -6.398 1.263 1.00 0.00 O ATOM 286 OD2 ASP A 18 5.033 -7.767 -0.299 1.00 0.00 O ATOM 0 H ASP A 18 4.266 -3.513 0.842 1.00 0.00 H new ATOM 0 HA ASP A 18 6.625 -4.887 1.201 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.666 -4.811 -1.085 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.178 -5.672 -1.295 1.00 0.00 H new ATOM 292 N THR A 19 6.810 -2.819 -1.459 1.00 0.00 N ATOM 293 CA THR A 19 7.714 -2.058 -2.356 1.00 0.00 C ATOM 294 C THR A 19 8.646 -1.163 -1.539 1.00 0.00 C ATOM 295 O THR A 19 9.845 -1.106 -1.802 1.00 0.00 O ATOM 296 CB THR A 19 6.943 -1.204 -3.410 1.00 0.00 C ATOM 297 OG1 THR A 19 6.019 -2.031 -4.134 1.00 0.00 O ATOM 298 CG2 THR A 19 7.918 -0.537 -4.420 1.00 0.00 C ATOM 0 H THR A 19 5.827 -2.749 -1.721 1.00 0.00 H new ATOM 0 HA THR A 19 8.300 -2.794 -2.906 1.00 0.00 H new ATOM 0 HB THR A 19 6.405 -0.423 -2.872 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.255 -2.247 -3.560 1.00 0.00 H new ATOM 0 HG21 THR A 19 7.349 0.051 -5.141 1.00 0.00 H new ATOM 0 HG22 THR A 19 8.608 0.115 -3.884 1.00 0.00 H new ATOM 0 HG23 THR A 19 8.482 -1.308 -4.945 1.00 0.00 H new ATOM 306 N VAL A 20 8.122 -0.454 -0.512 1.00 0.00 N ATOM 307 CA VAL A 20 8.902 0.381 0.426 1.00 0.00 C ATOM 308 C VAL A 20 9.969 -0.456 1.152 1.00 0.00 C ATOM 309 O VAL A 20 11.187 -0.303 1.021 1.00 0.00 O ATOM 310 CB VAL A 20 7.951 1.181 1.377 1.00 0.00 C ATOM 311 CG1 VAL A 20 8.722 1.708 2.624 1.00 0.00 C ATOM 312 CG2 VAL A 20 7.355 2.422 0.639 1.00 0.00 C ATOM 0 H VAL A 20 7.122 -0.448 -0.310 1.00 0.00 H new ATOM 0 HA VAL A 20 9.458 1.133 -0.134 1.00 0.00 H new ATOM 0 HB VAL A 20 7.159 0.498 1.684 1.00 0.00 H new ATOM 0 HG11 VAL A 20 8.038 2.260 3.268 1.00 0.00 H new ATOM 0 HG12 VAL A 20 9.140 0.866 3.176 1.00 0.00 H new ATOM 0 HG13 VAL A 20 9.528 2.367 2.302 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.696 2.966 1.316 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.164 3.077 0.316 1.00 0.00 H new ATOM 0 HG23 VAL A 20 6.788 2.090 -0.231 1.00 0.00 H new ATOM 322 N ASN A 21 9.553 -1.444 1.966 1.00 0.00 N ATOM 323 CA ASN A 21 10.505 -2.183 2.841 1.00 0.00 C ATOM 324 C ASN A 21 11.483 -3.013 2.005 1.00 0.00 C ATOM 325 O ASN A 21 12.638 -3.206 2.388 1.00 0.00 O ATOM 326 CB ASN A 21 9.769 -3.068 3.883 1.00 0.00 C ATOM 327 CG ASN A 21 9.107 -2.163 4.932 1.00 0.00 C ATOM 328 OD1 ASN A 21 9.680 -1.915 5.997 1.00 0.00 O ATOM 329 ND2 ASN A 21 7.894 -1.597 4.698 1.00 0.00 N ATOM 0 H ASN A 21 8.583 -1.751 2.042 1.00 0.00 H new ATOM 0 HA ASN A 21 11.077 -1.441 3.398 1.00 0.00 H new ATOM 0 HB2 ASN A 21 9.017 -3.684 3.389 1.00 0.00 H new ATOM 0 HB3 ASN A 21 10.473 -3.748 4.363 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.475 -0.981 5.395 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.402 -1.788 3.825 1.00 0.00 H new ATOM 336 N LYS A 22 11.056 -3.492 0.808 1.00 0.00 N ATOM 337 CA LYS A 22 11.965 -4.015 -0.223 1.00 0.00 C ATOM 338 C LYS A 22 12.894 -2.890 -0.681 1.00 0.00 C ATOM 339 O LYS A 22 14.052 -2.784 -0.267 1.00 0.00 O ATOM 340 CB LYS A 22 11.166 -4.703 -1.377 1.00 0.00 C ATOM 341 CG LYS A 22 10.420 -5.970 -0.853 1.00 0.00 C ATOM 342 CD LYS A 22 9.302 -6.457 -1.818 1.00 0.00 C ATOM 343 CE LYS A 22 8.479 -7.599 -1.148 1.00 0.00 C ATOM 344 NZ LYS A 22 7.340 -8.084 -1.972 1.00 0.00 N ATOM 0 H LYS A 22 10.073 -3.523 0.539 1.00 0.00 H new ATOM 0 HA LYS A 22 12.597 -4.804 0.185 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.447 -4.000 -1.798 1.00 0.00 H new ATOM 0 HB3 LYS A 22 11.847 -4.982 -2.181 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.141 -6.774 -0.705 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.982 -5.751 0.121 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.645 -5.626 -2.075 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.743 -6.814 -2.749 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.144 -8.436 -0.936 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.097 -7.245 -0.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.458 -8.005 -1.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.266 -7.509 -2.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.498 -9.079 -2.232 1.00 0.00 H new ATOM 357 N PHE A 23 12.407 -2.028 -1.600 1.00 0.00 N ATOM 358 CA PHE A 23 13.142 -0.921 -2.194 1.00 0.00 C ATOM 359 C PHE A 23 12.789 0.222 -1.251 1.00 0.00 C ATOM 360 O PHE A 23 11.752 0.833 -1.523 1.00 0.00 O ATOM 361 CB PHE A 23 12.721 -0.709 -3.679 1.00 0.00 C ATOM 362 CG PHE A 23 12.845 -2.031 -4.449 1.00 0.00 C ATOM 363 CD1 PHE A 23 14.056 -2.395 -5.042 1.00 0.00 C ATOM 364 CD2 PHE A 23 11.744 -2.888 -4.547 1.00 0.00 C ATOM 365 CE1 PHE A 23 14.166 -3.608 -5.724 1.00 0.00 C ATOM 366 CE2 PHE A 23 11.854 -4.101 -5.226 1.00 0.00 C ATOM 367 CZ PHE A 23 13.066 -4.462 -5.816 1.00 0.00 C ATOM 0 H PHE A 23 11.453 -2.098 -1.953 1.00 0.00 H new ATOM 0 HA PHE A 23 14.221 -1.056 -2.273 1.00 0.00 H new ATOM 0 HB2 PHE A 23 11.695 -0.345 -3.727 1.00 0.00 H new ATOM 0 HB3 PHE A 23 13.351 0.051 -4.140 1.00 0.00 H new ATOM 0 HD1 PHE A 23 14.909 -1.737 -4.973 1.00 0.00 H new ATOM 0 HD2 PHE A 23 10.804 -2.609 -4.095 1.00 0.00 H new ATOM 0 HE1 PHE A 23 15.104 -3.886 -6.181 1.00 0.00 H new ATOM 0 HE2 PHE A 23 11.002 -4.761 -5.295 1.00 0.00 H new ATOM 0 HZ PHE A 23 13.153 -5.401 -6.343 1.00 0.00 H new ATOM 377 N THR A 24 13.505 0.591 -0.151 1.00 0.00 N ATOM 378 CA THR A 24 13.114 1.815 0.602 1.00 0.00 C ATOM 379 C THR A 24 13.655 2.974 -0.243 1.00 0.00 C ATOM 380 O THR A 24 14.644 3.653 0.060 1.00 0.00 O ATOM 381 CB THR A 24 13.684 1.789 2.055 1.00 0.00 C ATOM 382 OG1 THR A 24 13.320 0.557 2.698 1.00 0.00 O ATOM 383 CG2 THR A 24 13.136 2.981 2.889 1.00 0.00 C ATOM 0 H THR A 24 14.313 0.089 0.218 1.00 0.00 H new ATOM 0 HA THR A 24 12.037 1.906 0.740 1.00 0.00 H new ATOM 0 HB THR A 24 14.769 1.872 1.995 1.00 0.00 H new ATOM 0 HG1 THR A 24 12.586 0.135 2.204 1.00 0.00 H new ATOM 0 HG21 THR A 24 13.548 2.940 3.897 1.00 0.00 H new ATOM 0 HG22 THR A 24 13.426 3.919 2.416 1.00 0.00 H new ATOM 0 HG23 THR A 24 12.049 2.921 2.939 1.00 0.00 H new