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+ 158:sc= 1.2 (180deg=0.821) USER MOD Single : A 19 THR OG1 : rot 77:sc= 1.21 USER MOD Single : A 21 ASN : amide:sc= 0.832 K(o=0.83,f=-0.00016) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -6:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 141 N GLY A 10 -5.775 0.431 1.355 1.00 0.00 N ATOM 142 CA GLY A 10 -5.095 -0.733 1.962 1.00 0.00 C ATOM 143 C GLY A 10 -4.325 -1.546 0.921 1.00 0.00 C ATOM 144 O GLY A 10 -3.148 -1.878 1.098 1.00 0.00 O ATOM 0 HA2 GLY A 10 -4.408 -0.390 2.736 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.832 -1.371 2.449 1.00 0.00 H new ATOM 148 N ASP A 11 -4.957 -1.883 -0.222 1.00 0.00 N ATOM 149 CA ASP A 11 -4.265 -2.596 -1.327 1.00 0.00 C ATOM 150 C ASP A 11 -3.051 -1.808 -1.835 1.00 0.00 C ATOM 151 O ASP A 11 -1.952 -2.349 -2.005 1.00 0.00 O ATOM 152 CB ASP A 11 -5.227 -2.954 -2.495 1.00 0.00 C ATOM 153 CG ASP A 11 -6.406 -3.821 -2.027 1.00 0.00 C ATOM 154 OD1 ASP A 11 -6.276 -4.690 -1.171 1.00 0.00 O ATOM 155 OD2 ASP A 11 -7.633 -3.654 -2.551 1.00 0.00 O ATOM 0 H ASP A 11 -5.938 -1.677 -0.408 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.904 -3.536 -0.910 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -5.608 -2.037 -2.945 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.674 -3.483 -3.271 1.00 0.00 H new ATOM 161 N LEU A 12 -3.192 -0.483 -2.062 1.00 0.00 N ATOM 162 CA LEU A 12 -2.017 0.372 -2.384 1.00 0.00 C ATOM 163 C LEU A 12 -0.955 0.247 -1.280 1.00 0.00 C ATOM 164 O LEU A 12 0.227 -0.006 -1.551 1.00 0.00 O ATOM 165 CB LEU A 12 -2.388 1.867 -2.616 1.00 0.00 C ATOM 166 CG LEU A 12 -3.353 2.100 -3.821 1.00 0.00 C ATOM 167 CD1 LEU A 12 -3.781 3.594 -3.871 1.00 0.00 C ATOM 168 CD2 LEU A 12 -2.703 1.693 -5.173 1.00 0.00 C ATOM 0 H LEU A 12 -4.083 0.013 -2.031 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.613 0.007 -3.328 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.851 2.261 -1.711 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.473 2.437 -2.780 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.228 1.468 -3.671 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.454 3.752 -4.714 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.291 3.858 -2.945 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.898 4.222 -3.990 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.409 1.871 -5.984 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.803 2.286 -5.337 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.440 0.635 -5.147 1.00 0.00 H new ATOM 180 N VAL A 13 -1.347 0.395 0.003 1.00 0.00 N ATOM 181 CA VAL A 13 -0.474 0.218 1.194 1.00 0.00 C ATOM 182 C VAL A 13 0.240 -1.142 1.189 1.00 0.00 C ATOM 183 O VAL A 13 1.442 -1.220 1.477 1.00 0.00 O ATOM 184 CB VAL A 13 -1.261 0.505 2.516 1.00 0.00 C ATOM 185 CG1 VAL A 13 -0.587 -0.115 3.768 1.00 0.00 C ATOM 186 CG2 VAL A 13 -1.431 2.038 2.724 1.00 0.00 C ATOM 0 H VAL A 13 -2.304 0.647 0.251 1.00 0.00 H new ATOM 0 HA VAL A 13 0.322 0.961 1.142 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.236 0.032 2.403 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.179 0.118 4.653 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.523 -1.197 3.649 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.415 0.297 3.883 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.980 2.221 3.648 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.449 2.508 2.786 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -1.983 2.460 1.884 1.00 0.00 H new ATOM 196 N LYS A 14 -0.445 -2.257 0.848 1.00 0.00 N ATOM 197 CA LYS A 14 0.221 -3.580 0.688 1.00 0.00 C ATOM 198 C LYS A 14 1.394 -3.439 -0.284 1.00 0.00 C ATOM 199 O LYS A 14 2.530 -3.835 0.007 1.00 0.00 O ATOM 200 CB LYS A 14 -0.700 -4.721 0.158 1.00 0.00 C ATOM 201 CG LYS A 14 -1.855 -5.095 1.127 1.00 0.00 C ATOM 202 CD LYS A 14 -2.897 -6.004 0.413 1.00 0.00 C ATOM 203 CE LYS A 14 -4.215 -6.087 1.231 1.00 0.00 C ATOM 204 NZ LYS A 14 -5.274 -6.766 0.447 1.00 0.00 N ATOM 0 H LYS A 14 -1.451 -2.273 0.678 1.00 0.00 H new ATOM 0 HA LYS A 14 0.534 -3.867 1.692 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.125 -4.418 -0.799 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.094 -5.607 -0.029 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.453 -5.610 1.999 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.342 -4.189 1.488 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.106 -5.611 -0.582 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.483 -7.004 0.281 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.039 -6.629 2.160 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.544 -5.084 1.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.996 -7.144 1.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.714 -6.085 -0.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.856 -7.546 -0.099 1.00 0.00 H new ATOM 217 N TRP A 15 1.140 -2.850 -1.477 1.00 0.00 N ATOM 218 CA TRP A 15 2.173 -2.750 -2.541 1.00 0.00 C ATOM 219 C TRP A 15 3.295 -1.796 -2.110 1.00 0.00 C ATOM 220 O TRP A 15 4.488 -2.093 -2.269 1.00 0.00 O ATOM 221 CB TRP A 15 1.572 -2.331 -3.916 1.00 0.00 C ATOM 222 CG TRP A 15 0.188 -2.943 -4.190 1.00 0.00 C ATOM 223 CD1 TRP A 15 -0.833 -2.288 -4.805 1.00 0.00 C ATOM 224 CD2 TRP A 15 -0.330 -4.248 -3.839 1.00 0.00 C ATOM 225 NE1 TRP A 15 -1.965 -3.067 -4.828 1.00 0.00 N ATOM 226 CE2 TRP A 15 -1.661 -4.266 -4.236 1.00 0.00 C ATOM 227 CE3 TRP A 15 0.249 -5.374 -3.211 1.00 0.00 C ATOM 228 CZ2 TRP A 15 -2.483 -5.389 -4.005 1.00 0.00 C ATOM 229 CZ3 TRP A 15 -0.558 -6.473 -2.976 1.00 0.00 C ATOM 230 CH2 TRP A 15 -1.919 -6.480 -3.367 1.00 0.00 C ATOM 0 H TRP A 15 0.240 -2.441 -1.727 1.00 0.00 H new ATOM 0 HA TRP A 15 2.596 -3.745 -2.679 1.00 0.00 H new ATOM 0 HB2 TRP A 15 1.495 -1.244 -3.954 1.00 0.00 H new ATOM 0 HB3 TRP A 15 2.257 -2.630 -4.710 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.764 -1.293 -5.218 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -2.870 -2.801 -5.216 1.00 0.00 H new ATOM 0 HE3 TRP A 15 1.290 -5.376 -2.923 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -3.517 -5.397 -4.316 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -0.143 -7.341 -2.486 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -2.526 -7.350 -3.164 1.00 0.00 H new ATOM 241 N ILE A 16 2.943 -0.614 -1.548 1.00 0.00 N ATOM 242 CA ILE A 16 3.901 0.350 -0.945 1.00 0.00 C ATOM 243 C ILE A 16 4.780 -0.328 0.112 1.00 0.00 C ATOM 244 O ILE A 16 6.007 -0.177 0.125 1.00 0.00 O ATOM 245 CB ILE A 16 3.178 1.615 -0.379 1.00 0.00 C ATOM 246 CG1 ILE A 16 2.534 2.445 -1.537 1.00 0.00 C ATOM 247 CG2 ILE A 16 4.162 2.507 0.435 1.00 0.00 C ATOM 248 CD1 ILE A 16 1.445 3.430 -1.031 1.00 0.00 C ATOM 0 H ILE A 16 1.974 -0.298 -1.499 1.00 0.00 H new ATOM 0 HA ILE A 16 4.559 0.697 -1.742 1.00 0.00 H new ATOM 0 HB ILE A 16 2.389 1.275 0.292 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.313 3.005 -2.055 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.093 1.764 -2.265 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.632 3.379 0.816 1.00 0.00 H new ATOM 0 HG22 ILE A 16 4.566 1.935 1.270 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.978 2.832 -0.211 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.031 3.980 -1.876 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.650 2.871 -0.538 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.889 4.131 -0.324 1.00 0.00 H new ATOM 260 N ILE A 17 4.187 -1.085 1.058 1.00 0.00 N ATOM 261 CA ILE A 17 4.961 -1.762 2.133 1.00 0.00 C ATOM 262 C ILE A 17 5.787 -2.912 1.560 1.00 0.00 C ATOM 263 O ILE A 17 6.955 -3.083 1.922 1.00 0.00 O ATOM 264 CB ILE A 17 4.072 -2.219 3.336 1.00 0.00 C ATOM 265 CG1 ILE A 17 3.518 -0.966 4.086 1.00 0.00 C ATOM 266 CG2 ILE A 17 4.882 -3.121 4.316 1.00 0.00 C ATOM 267 CD1 ILE A 17 2.486 -1.326 5.188 1.00 0.00 C ATOM 0 H ILE A 17 3.181 -1.246 1.104 1.00 0.00 H new ATOM 0 HA ILE A 17 5.648 -1.023 2.545 1.00 0.00 H new ATOM 0 HB ILE A 17 3.238 -2.805 2.950 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.348 -0.423 4.537 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.052 -0.294 3.365 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.242 -3.426 5.144 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.237 -4.006 3.787 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.735 -2.563 4.703 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.138 -0.414 5.673 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.639 -1.844 4.738 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.955 -1.974 5.928 1.00 0.00 H new ATOM 279 N ASP A 18 5.241 -3.744 0.648 1.00 0.00 N ATOM 280 CA ASP A 18 6.064 -4.758 -0.057 1.00 0.00 C ATOM 281 C ASP A 18 7.274 -4.071 -0.703 1.00 0.00 C ATOM 282 O ASP A 18 8.435 -4.345 -0.376 1.00 0.00 O ATOM 283 CB ASP A 18 5.251 -5.584 -1.099 1.00 0.00 C ATOM 284 CG ASP A 18 4.074 -6.338 -0.460 1.00 0.00 C ATOM 285 OD1 ASP A 18 4.096 -6.723 0.705 1.00 0.00 O ATOM 286 OD2 ASP A 18 2.964 -6.603 -1.169 1.00 0.00 O ATOM 0 H ASP A 18 4.256 -3.738 0.384 1.00 0.00 H new ATOM 0 HA ASP A 18 6.410 -5.481 0.682 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.874 -4.916 -1.873 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.913 -6.298 -1.589 1.00 0.00 H new ATOM 292 N THR A 19 7.015 -3.105 -1.613 1.00 0.00 N ATOM 293 CA THR A 19 8.070 -2.352 -2.340 1.00 0.00 C ATOM 294 C THR A 19 9.057 -1.696 -1.365 1.00 0.00 C ATOM 295 O THR A 19 10.278 -1.802 -1.514 1.00 0.00 O ATOM 296 CB THR A 19 7.452 -1.275 -3.285 1.00 0.00 C ATOM 297 OG1 THR A 19 6.463 -1.871 -4.140 1.00 0.00 O ATOM 298 CG2 THR A 19 8.544 -0.604 -4.163 1.00 0.00 C ATOM 0 H THR A 19 6.068 -2.823 -1.866 1.00 0.00 H new ATOM 0 HA THR A 19 8.615 -3.071 -2.951 1.00 0.00 H new ATOM 0 HB THR A 19 6.988 -0.514 -2.658 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.639 -2.021 -3.632 1.00 0.00 H new ATOM 0 HG21 THR A 19 8.083 0.142 -4.811 1.00 0.00 H new ATOM 0 HG22 THR A 19 9.281 -0.121 -3.521 1.00 0.00 H new ATOM 0 HG23 THR A 19 9.036 -1.361 -4.774 1.00 0.00 H new ATOM 306 N VAL A 20 8.540 -0.991 -0.333 1.00 0.00 N ATOM 307 CA VAL A 20 9.335 -0.279 0.694 1.00 0.00 C ATOM 308 C VAL A 20 10.163 -1.260 1.536 1.00 0.00 C ATOM 309 O VAL A 20 11.373 -1.127 1.742 1.00 0.00 O ATOM 310 CB VAL A 20 8.436 0.662 1.560 1.00 0.00 C ATOM 311 CG1 VAL A 20 9.206 1.159 2.819 1.00 0.00 C ATOM 312 CG2 VAL A 20 8.010 1.921 0.743 1.00 0.00 C ATOM 0 H VAL A 20 7.535 -0.899 -0.188 1.00 0.00 H new ATOM 0 HA VAL A 20 10.049 0.367 0.184 1.00 0.00 H new ATOM 0 HB VAL A 20 7.560 0.085 1.856 1.00 0.00 H new ATOM 0 HG11 VAL A 20 8.560 1.812 3.406 1.00 0.00 H new ATOM 0 HG12 VAL A 20 9.504 0.303 3.425 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.094 1.710 2.509 1.00 0.00 H new ATOM 0 HG21 VAL A 20 7.385 2.563 1.364 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.898 2.471 0.432 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.449 1.610 -0.138 1.00 0.00 H new ATOM 322 N ASN A 21 9.555 -2.332 2.076 1.00 0.00 N ATOM 323 CA ASN A 21 10.267 -3.274 2.976 1.00 0.00 C ATOM 324 C ASN A 21 11.266 -4.096 2.159 1.00 0.00 C ATOM 325 O ASN A 21 12.329 -4.465 2.667 1.00 0.00 O ATOM 326 CB ASN A 21 9.277 -4.176 3.772 1.00 0.00 C ATOM 327 CG ASN A 21 9.889 -4.879 4.999 1.00 0.00 C ATOM 328 OD1 ASN A 21 9.171 -5.113 5.978 1.00 0.00 O ATOM 329 ND2 ASN A 21 11.187 -5.274 5.077 1.00 0.00 N ATOM 0 H ASN A 21 8.578 -2.572 1.909 1.00 0.00 H new ATOM 0 HA ASN A 21 10.816 -2.702 3.724 1.00 0.00 H new ATOM 0 HB2 ASN A 21 8.436 -3.566 4.102 1.00 0.00 H new ATOM 0 HB3 ASN A 21 8.876 -4.934 3.099 1.00 0.00 H new ATOM 0 HD21 ASN A 21 11.528 -5.741 5.917 1.00 0.00 H new ATOM 0 HD22 ASN A 21 11.820 -5.104 4.295 1.00 0.00 H new ATOM 336 N LYS A 22 10.967 -4.390 0.869 1.00 0.00 N ATOM 337 CA LYS A 22 11.984 -4.875 -0.080 1.00 0.00 C ATOM 338 C LYS A 22 13.070 -3.804 -0.207 1.00 0.00 C ATOM 339 O LYS A 22 14.130 -3.864 0.422 1.00 0.00 O ATOM 340 CB LYS A 22 11.366 -5.284 -1.453 1.00 0.00 C ATOM 341 CG LYS A 22 10.500 -6.572 -1.334 1.00 0.00 C ATOM 342 CD LYS A 22 9.628 -6.771 -2.604 1.00 0.00 C ATOM 343 CE LYS A 22 8.696 -8.005 -2.447 1.00 0.00 C ATOM 344 NZ LYS A 22 7.848 -8.181 -3.649 1.00 0.00 N ATOM 0 H LYS A 22 10.033 -4.298 0.470 1.00 0.00 H new ATOM 0 HA LYS A 22 12.434 -5.792 0.301 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.753 -4.467 -1.834 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.164 -5.448 -2.177 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.146 -7.438 -1.192 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.859 -6.505 -0.455 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.029 -5.878 -2.783 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.271 -6.903 -3.474 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.296 -8.901 -2.285 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.065 -7.880 -1.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.234 -9.011 -3.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.261 -7.334 -3.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.453 -8.322 -4.483 1.00 0.00 H new ATOM 357 N PHE A 23 12.840 -2.800 -1.081 1.00 0.00 N ATOM 358 CA PHE A 23 13.745 -1.693 -1.343 1.00 0.00 C ATOM 359 C PHE A 23 13.274 -0.637 -0.354 1.00 0.00 C ATOM 360 O PHE A 23 12.349 0.087 -0.740 1.00 0.00 O ATOM 361 CB PHE A 23 13.660 -1.256 -2.834 1.00 0.00 C ATOM 362 CG PHE A 23 13.973 -2.459 -3.734 1.00 0.00 C ATOM 363 CD1 PHE A 23 15.292 -2.753 -4.086 1.00 0.00 C ATOM 364 CD2 PHE A 23 12.937 -3.280 -4.188 1.00 0.00 C ATOM 365 CE1 PHE A 23 15.574 -3.862 -4.885 1.00 0.00 C ATOM 366 CE2 PHE A 23 13.218 -4.391 -4.984 1.00 0.00 C ATOM 367 CZ PHE A 23 14.538 -4.683 -5.333 1.00 0.00 C ATOM 0 H PHE A 23 11.985 -2.749 -1.636 1.00 0.00 H new ATOM 0 HA PHE A 23 14.802 -1.922 -1.206 1.00 0.00 H new ATOM 0 HB2 PHE A 23 12.665 -0.871 -3.056 1.00 0.00 H new ATOM 0 HB3 PHE A 23 14.365 -0.448 -3.029 1.00 0.00 H new ATOM 0 HD1 PHE A 23 16.096 -2.121 -3.739 1.00 0.00 H new ATOM 0 HD2 PHE A 23 11.915 -3.054 -3.922 1.00 0.00 H new ATOM 0 HE1 PHE A 23 16.595 -4.085 -5.157 1.00 0.00 H new ATOM 0 HE2 PHE A 23 12.415 -5.025 -5.330 1.00 0.00 H new ATOM 0 HZ PHE A 23 14.757 -5.543 -5.949 1.00 0.00 H new ATOM 377 N THR A 24 13.827 -0.393 0.863 1.00 0.00 N ATOM 378 CA THR A 24 13.461 0.862 1.578 1.00 0.00 C ATOM 379 C THR A 24 14.301 1.944 0.879 1.00 0.00 C ATOM 380 O THR A 24 15.198 2.564 1.458 1.00 0.00 O ATOM 381 CB THR A 24 13.732 0.721 3.114 1.00 0.00 C ATOM 382 OG1 THR A 24 13.077 -0.424 3.684 1.00 0.00 O ATOM 383 CG2 THR A 24 13.280 1.983 3.905 1.00 0.00 C ATOM 0 H THR A 24 14.486 -1.003 1.346 1.00 0.00 H new ATOM 0 HA THR A 24 12.402 1.113 1.527 1.00 0.00 H new ATOM 0 HB THR A 24 14.811 0.599 3.203 1.00 0.00 H new ATOM 0 HG1 THR A 24 12.499 -0.839 3.010 1.00 0.00 H new ATOM 0 HG21 THR A 24 13.487 1.841 4.966 1.00 0.00 H new ATOM 0 HG22 THR A 24 13.825 2.854 3.542 1.00 0.00 H new ATOM 0 HG23 THR A 24 12.211 2.139 3.762 1.00 0.00 H new