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+ 160:sc= 1.21 (180deg=0.924) USER MOD Single : A 19 THR OG1 : rot 76:sc= 1.23 USER MOD Single : A 21 ASN : amide:sc= 1.09 K(o=1.1,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -12:sc= 1.3 USER MOD ----------------------------------------------------------------- ATOM 141 N GLY A 10 -5.649 -0.014 1.498 1.00 0.00 N ATOM 142 CA GLY A 10 -4.897 -1.110 2.145 1.00 0.00 C ATOM 143 C GLY A 10 -4.020 -1.868 1.147 1.00 0.00 C ATOM 144 O GLY A 10 -2.840 -2.139 1.397 1.00 0.00 O ATOM 0 HA2 GLY A 10 -4.273 -0.702 2.940 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.596 -1.803 2.613 1.00 0.00 H new ATOM 148 N ASP A 11 -4.554 -2.231 -0.038 1.00 0.00 N ATOM 149 CA ASP A 11 -3.755 -2.894 -1.101 1.00 0.00 C ATOM 150 C ASP A 11 -2.592 -2.011 -1.573 1.00 0.00 C ATOM 151 O ASP A 11 -1.449 -2.464 -1.714 1.00 0.00 O ATOM 152 CB ASP A 11 -4.641 -3.348 -2.296 1.00 0.00 C ATOM 153 CG ASP A 11 -5.771 -4.288 -1.852 1.00 0.00 C ATOM 154 OD1 ASP A 11 -5.617 -5.118 -0.961 1.00 0.00 O ATOM 155 OD2 ASP A 11 -6.983 -4.233 -2.433 1.00 0.00 O ATOM 0 H ASP A 11 -5.531 -2.079 -0.286 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.325 -3.792 -0.657 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -5.069 -2.472 -2.783 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.020 -3.852 -3.036 1.00 0.00 H new ATOM 161 N LEU A 12 -2.831 -0.699 -1.800 1.00 0.00 N ATOM 162 CA LEU A 12 -1.724 0.256 -2.070 1.00 0.00 C ATOM 163 C LEU A 12 -0.703 0.208 -0.925 1.00 0.00 C ATOM 164 O LEU A 12 0.507 0.070 -1.148 1.00 0.00 O ATOM 165 CB LEU A 12 -2.211 1.717 -2.304 1.00 0.00 C ATOM 166 CG LEU A 12 -3.132 1.884 -3.553 1.00 0.00 C ATOM 167 CD1 LEU A 12 -3.711 3.326 -3.589 1.00 0.00 C ATOM 168 CD2 LEU A 12 -2.372 1.587 -4.877 1.00 0.00 C ATOM 0 H LEU A 12 -3.761 -0.280 -1.803 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.254 -0.061 -3.001 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.750 2.056 -1.419 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.342 2.366 -2.416 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.943 1.161 -3.468 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.353 3.438 -4.462 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.293 3.507 -2.685 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.894 4.045 -3.645 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.049 1.715 -5.722 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.533 2.275 -4.977 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.001 0.562 -4.861 1.00 0.00 H new ATOM 180 N VAL A 13 -1.160 0.295 0.343 1.00 0.00 N ATOM 181 CA VAL A 13 -0.314 0.147 1.555 1.00 0.00 C ATOM 182 C VAL A 13 0.496 -1.158 1.535 1.00 0.00 C ATOM 183 O VAL A 13 1.705 -1.155 1.805 1.00 0.00 O ATOM 184 CB VAL A 13 -1.157 0.348 2.858 1.00 0.00 C ATOM 185 CG1 VAL A 13 -0.477 -0.257 4.114 1.00 0.00 C ATOM 186 CG2 VAL A 13 -1.443 1.860 3.091 1.00 0.00 C ATOM 0 H VAL A 13 -2.141 0.473 0.560 1.00 0.00 H new ATOM 0 HA VAL A 13 0.430 0.943 1.550 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.095 -0.187 2.708 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.108 -0.087 4.987 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.336 -1.328 3.971 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.492 0.219 4.268 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.030 1.983 4.001 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.500 2.397 3.192 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -1.999 2.260 2.243 1.00 0.00 H new ATOM 196 N LYS A 14 -0.111 -2.317 1.196 1.00 0.00 N ATOM 197 CA LYS A 14 0.642 -3.594 1.037 1.00 0.00 C ATOM 198 C LYS A 14 1.804 -3.389 0.062 1.00 0.00 C ATOM 199 O LYS A 14 2.957 -3.750 0.338 1.00 0.00 O ATOM 200 CB LYS A 14 -0.204 -4.795 0.513 1.00 0.00 C ATOM 201 CG LYS A 14 -1.332 -5.243 1.483 1.00 0.00 C ATOM 202 CD LYS A 14 -2.315 -6.211 0.763 1.00 0.00 C ATOM 203 CE LYS A 14 -3.635 -6.371 1.568 1.00 0.00 C ATOM 204 NZ LYS A 14 -4.642 -7.109 0.770 1.00 0.00 N ATOM 0 H LYS A 14 -1.113 -2.401 1.027 1.00 0.00 H new ATOM 0 HA LYS A 14 0.977 -3.850 2.042 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.649 -4.523 -0.444 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.459 -5.640 0.328 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.898 -5.736 2.353 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.873 -4.371 1.849 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.538 -5.832 -0.234 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.843 -7.185 0.636 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.438 -6.903 2.499 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.024 -5.390 1.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.367 -7.502 1.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.090 -6.461 0.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.177 -7.883 0.255 1.00 0.00 H new ATOM 217 N TRP A 15 1.521 -2.791 -1.119 1.00 0.00 N ATOM 218 CA TRP A 15 2.557 -2.600 -2.166 1.00 0.00 C ATOM 219 C TRP A 15 3.624 -1.600 -1.702 1.00 0.00 C ATOM 220 O TRP A 15 4.827 -1.827 -1.889 1.00 0.00 O ATOM 221 CB TRP A 15 1.956 -2.198 -3.544 1.00 0.00 C ATOM 222 CG TRP A 15 0.637 -2.923 -3.857 1.00 0.00 C ATOM 223 CD1 TRP A 15 -0.425 -2.351 -4.484 1.00 0.00 C ATOM 224 CD2 TRP A 15 0.227 -4.273 -3.532 1.00 0.00 C ATOM 225 NE1 TRP A 15 -1.486 -3.222 -4.531 1.00 0.00 N ATOM 226 CE2 TRP A 15 -1.091 -4.400 -3.950 1.00 0.00 C ATOM 227 CE3 TRP A 15 0.891 -5.355 -2.911 1.00 0.00 C ATOM 228 CZ2 TRP A 15 -1.816 -5.594 -3.749 1.00 0.00 C ATOM 229 CZ3 TRP A 15 0.179 -6.523 -2.704 1.00 0.00 C ATOM 230 CH2 TRP A 15 -1.170 -6.642 -3.117 1.00 0.00 C ATOM 0 H TRP A 15 0.598 -2.436 -1.370 1.00 0.00 H new ATOM 0 HA TRP A 15 3.037 -3.567 -2.317 1.00 0.00 H new ATOM 0 HB2 TRP A 15 1.785 -1.122 -3.560 1.00 0.00 H new ATOM 0 HB3 TRP A 15 2.680 -2.418 -4.328 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.433 -1.350 -4.889 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -2.405 -3.027 -4.928 1.00 0.00 H new ATOM 0 HE3 TRP A 15 1.924 -5.272 -2.607 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -2.841 -5.687 -4.077 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 0.661 -7.359 -2.219 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -1.703 -7.564 -2.936 1.00 0.00 H new ATOM 241 N ILE A 16 3.231 -0.464 -1.083 1.00 0.00 N ATOM 242 CA ILE A 16 4.164 0.489 -0.418 1.00 0.00 C ATOM 243 C ILE A 16 5.051 -0.224 0.611 1.00 0.00 C ATOM 244 O ILE A 16 6.270 -0.024 0.678 1.00 0.00 O ATOM 245 CB ILE A 16 3.408 1.705 0.211 1.00 0.00 C ATOM 246 CG1 ILE A 16 2.760 2.585 -0.908 1.00 0.00 C ATOM 247 CG2 ILE A 16 4.363 2.570 1.086 1.00 0.00 C ATOM 248 CD1 ILE A 16 1.658 3.532 -0.362 1.00 0.00 C ATOM 0 H ILE A 16 2.254 -0.176 -1.027 1.00 0.00 H new ATOM 0 HA ILE A 16 4.819 0.892 -1.191 1.00 0.00 H new ATOM 0 HB ILE A 16 2.620 1.312 0.853 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.535 3.178 -1.393 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.330 1.936 -1.672 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.809 3.408 1.510 1.00 0.00 H new ATOM 0 HG22 ILE A 16 4.771 1.960 1.892 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.178 2.949 0.469 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.243 4.118 -1.182 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.866 2.941 0.098 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.090 4.202 0.381 1.00 0.00 H new ATOM 260 N ILE A 17 4.469 -1.075 1.482 1.00 0.00 N ATOM 261 CA ILE A 17 5.236 -1.810 2.523 1.00 0.00 C ATOM 262 C ILE A 17 6.187 -2.816 1.868 1.00 0.00 C ATOM 263 O ILE A 17 7.381 -2.875 2.199 1.00 0.00 O ATOM 264 CB ILE A 17 4.276 -2.467 3.571 1.00 0.00 C ATOM 265 CG1 ILE A 17 3.619 -1.356 4.453 1.00 0.00 C ATOM 266 CG2 ILE A 17 5.004 -3.497 4.481 1.00 0.00 C ATOM 267 CD1 ILE A 17 2.475 -1.903 5.348 1.00 0.00 C ATOM 0 H ILE A 17 3.469 -1.274 1.489 1.00 0.00 H new ATOM 0 HA ILE A 17 5.852 -1.103 3.079 1.00 0.00 H new ATOM 0 HB ILE A 17 3.511 -3.009 3.015 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.382 -0.899 5.084 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.226 -0.570 3.808 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.293 -3.923 5.189 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.424 -4.293 3.866 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.805 -2.998 5.026 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.055 -1.089 5.939 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.696 -2.335 4.720 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.870 -2.669 6.015 1.00 0.00 H new ATOM 279 N ASP A 18 5.701 -3.646 0.922 1.00 0.00 N ATOM 280 CA ASP A 18 6.578 -4.553 0.138 1.00 0.00 C ATOM 281 C ASP A 18 7.718 -3.764 -0.517 1.00 0.00 C ATOM 282 O ASP A 18 8.907 -4.004 -0.272 1.00 0.00 O ATOM 283 CB ASP A 18 5.783 -5.392 -0.906 1.00 0.00 C ATOM 284 CG ASP A 18 4.674 -6.230 -0.249 1.00 0.00 C ATOM 285 OD1 ASP A 18 4.766 -6.654 0.899 1.00 0.00 O ATOM 286 OD2 ASP A 18 3.549 -6.530 -0.918 1.00 0.00 O ATOM 0 H ASP A 18 4.712 -3.710 0.680 1.00 0.00 H new ATOM 0 HA ASP A 18 7.015 -5.269 0.834 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.342 -4.725 -1.647 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.468 -6.052 -1.438 1.00 0.00 H new ATOM 292 N THR A 19 7.373 -2.759 -1.353 1.00 0.00 N ATOM 293 CA THR A 19 8.351 -1.872 -2.037 1.00 0.00 C ATOM 294 C THR A 19 9.298 -1.207 -1.033 1.00 0.00 C ATOM 295 O THR A 19 10.502 -1.091 -1.273 1.00 0.00 O ATOM 296 CB THR A 19 7.647 -0.786 -2.908 1.00 0.00 C ATOM 297 OG1 THR A 19 6.703 -1.401 -3.800 1.00 0.00 O ATOM 298 CG2 THR A 19 8.674 0.021 -3.750 1.00 0.00 C ATOM 0 H THR A 19 6.403 -2.536 -1.576 1.00 0.00 H new ATOM 0 HA THR A 19 8.936 -2.508 -2.701 1.00 0.00 H new ATOM 0 HB THR A 19 7.135 -0.105 -2.228 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.899 -1.655 -3.301 1.00 0.00 H new ATOM 0 HG21 THR A 19 8.149 0.769 -4.345 1.00 0.00 H new ATOM 0 HG22 THR A 19 9.380 0.517 -3.084 1.00 0.00 H new ATOM 0 HG23 THR A 19 9.214 -0.656 -4.412 1.00 0.00 H new ATOM 306 N VAL A 20 8.787 -0.746 0.131 1.00 0.00 N ATOM 307 CA VAL A 20 9.587 -0.171 1.237 1.00 0.00 C ATOM 308 C VAL A 20 10.573 -1.212 1.793 1.00 0.00 C ATOM 309 O VAL A 20 11.792 -1.029 1.885 1.00 0.00 O ATOM 310 CB VAL A 20 8.663 0.473 2.324 1.00 0.00 C ATOM 311 CG1 VAL A 20 9.422 0.648 3.672 1.00 0.00 C ATOM 312 CG2 VAL A 20 8.177 1.884 1.869 1.00 0.00 C ATOM 0 H VAL A 20 7.787 -0.763 0.332 1.00 0.00 H new ATOM 0 HA VAL A 20 10.198 0.645 0.851 1.00 0.00 H new ATOM 0 HB VAL A 20 7.814 -0.198 2.457 1.00 0.00 H new ATOM 0 HG11 VAL A 20 8.756 1.097 4.409 1.00 0.00 H new ATOM 0 HG12 VAL A 20 9.756 -0.326 4.031 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.286 1.295 3.522 1.00 0.00 H new ATOM 0 HG21 VAL A 20 7.536 2.314 2.639 1.00 0.00 H new ATOM 0 HG22 VAL A 20 9.039 2.532 1.711 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.616 1.793 0.939 1.00 0.00 H new ATOM 322 N ASN A 21 10.097 -2.409 2.186 1.00 0.00 N ATOM 323 CA ASN A 21 10.973 -3.435 2.813 1.00 0.00 C ATOM 324 C ASN A 21 11.978 -3.968 1.791 1.00 0.00 C ATOM 325 O ASN A 21 13.108 -4.311 2.138 1.00 0.00 O ATOM 326 CB ASN A 21 10.163 -4.589 3.465 1.00 0.00 C ATOM 327 CG ASN A 21 9.544 -4.091 4.779 1.00 0.00 C ATOM 328 OD1 ASN A 21 10.087 -4.337 5.860 1.00 0.00 O ATOM 329 ND2 ASN A 21 8.406 -3.348 4.777 1.00 0.00 N ATOM 0 H ASN A 21 9.123 -2.694 2.085 1.00 0.00 H new ATOM 0 HA ASN A 21 11.520 -2.950 3.622 1.00 0.00 H new ATOM 0 HB2 ASN A 21 9.381 -4.929 2.786 1.00 0.00 H new ATOM 0 HB3 ASN A 21 10.813 -5.443 3.656 1.00 0.00 H new ATOM 0 HD21 ASN A 21 8.018 -3.006 5.656 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.940 -3.132 3.896 1.00 0.00 H new ATOM 336 N LYS A 22 11.599 -4.019 0.487 1.00 0.00 N ATOM 337 CA LYS A 22 12.570 -4.188 -0.604 1.00 0.00 C ATOM 338 C LYS A 22 13.535 -3.000 -0.577 1.00 0.00 C ATOM 339 O LYS A 22 14.645 -3.063 -0.041 1.00 0.00 O ATOM 340 CB LYS A 22 11.862 -4.376 -1.982 1.00 0.00 C ATOM 341 CG LYS A 22 11.099 -5.730 -2.061 1.00 0.00 C ATOM 342 CD LYS A 22 10.132 -5.750 -3.277 1.00 0.00 C ATOM 343 CE LYS A 22 9.312 -7.069 -3.312 1.00 0.00 C ATOM 344 NZ LYS A 22 8.360 -7.064 -4.448 1.00 0.00 N ATOM 0 H LYS A 22 10.630 -3.945 0.176 1.00 0.00 H new ATOM 0 HA LYS A 22 13.144 -5.103 -0.458 1.00 0.00 H new ATOM 0 HB2 LYS A 22 11.164 -3.555 -2.147 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.603 -4.329 -2.780 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.812 -6.550 -2.145 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.537 -5.890 -1.141 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.455 -4.898 -3.222 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.701 -5.646 -4.201 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.987 -7.920 -3.400 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.768 -7.190 -2.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.822 -7.954 -4.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.704 -6.263 -4.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.885 -6.971 -5.341 1.00 0.00 H new ATOM 357 N PHE A 23 13.140 -1.881 -1.224 1.00 0.00 N ATOM 358 CA PHE A 23 13.921 -0.663 -1.362 1.00 0.00 C ATOM 359 C PHE A 23 13.466 0.149 -0.155 1.00 0.00 C ATOM 360 O PHE A 23 12.436 0.809 -0.322 1.00 0.00 O ATOM 361 CB PHE A 23 13.661 0.001 -2.746 1.00 0.00 C ATOM 362 CG PHE A 23 13.857 -1.027 -3.868 1.00 0.00 C ATOM 363 CD1 PHE A 23 15.123 -1.242 -4.416 1.00 0.00 C ATOM 364 CD2 PHE A 23 12.767 -1.765 -4.337 1.00 0.00 C ATOM 365 CE1 PHE A 23 15.298 -2.191 -5.426 1.00 0.00 C ATOM 366 CE2 PHE A 23 12.941 -2.716 -5.343 1.00 0.00 C ATOM 367 CZ PHE A 23 14.208 -2.928 -5.889 1.00 0.00 C ATOM 0 H PHE A 23 12.229 -1.814 -1.678 1.00 0.00 H new ATOM 0 HA PHE A 23 15.003 -0.794 -1.360 1.00 0.00 H new ATOM 0 HB2 PHE A 23 12.648 0.401 -2.782 1.00 0.00 H new ATOM 0 HB3 PHE A 23 14.341 0.841 -2.889 1.00 0.00 H new ATOM 0 HD1 PHE A 23 15.969 -0.673 -4.058 1.00 0.00 H new ATOM 0 HD2 PHE A 23 11.785 -1.598 -3.919 1.00 0.00 H new ATOM 0 HE1 PHE A 23 16.278 -2.354 -5.849 1.00 0.00 H new ATOM 0 HE2 PHE A 23 12.096 -3.287 -5.699 1.00 0.00 H new ATOM 0 HZ PHE A 23 14.344 -3.662 -6.669 1.00 0.00 H new ATOM 377 N THR A 24 14.094 0.196 1.053 1.00 0.00 N ATOM 378 CA THR A 24 13.624 1.168 2.078 1.00 0.00 C ATOM 379 C THR A 24 14.214 2.507 1.623 1.00 0.00 C ATOM 380 O THR A 24 15.171 3.062 2.180 1.00 0.00 O ATOM 381 CB THR A 24 14.062 0.731 3.515 1.00 0.00 C ATOM 382 OG1 THR A 24 13.615 -0.599 3.831 1.00 0.00 O ATOM 383 CG2 THR A 24 13.526 1.707 4.600 1.00 0.00 C ATOM 0 H THR A 24 14.881 -0.391 1.330 1.00 0.00 H new ATOM 0 HA THR A 24 12.538 1.233 2.152 1.00 0.00 H new ATOM 0 HB THR A 24 15.152 0.752 3.516 1.00 0.00 H new ATOM 0 HG1 THR A 24 12.958 -0.890 3.165 1.00 0.00 H new ATOM 0 HG21 THR A 24 13.851 1.370 5.585 1.00 0.00 H new ATOM 0 HG22 THR A 24 13.914 2.708 4.413 1.00 0.00 H new ATOM 0 HG23 THR A 24 12.437 1.728 4.565 1.00 0.00 H new