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 79:sc= 1.19 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.0012) USER MOD Single : A 22 LYS NZ :NH3+ -118:sc= 1.12 (180deg=-0.135) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 141 N GLY A 10 -7.797 0.564 -0.386 1.00 0.00 N ATOM 142 CA GLY A 10 -7.486 -0.714 0.350 1.00 0.00 C ATOM 143 C GLY A 10 -6.552 -1.650 -0.435 1.00 0.00 C ATOM 144 O GLY A 10 -5.376 -1.844 -0.104 1.00 0.00 O ATOM 0 HA2 GLY A 10 -7.026 -0.472 1.308 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.417 -1.238 0.566 1.00 0.00 H new ATOM 148 N ASP A 11 -7.052 -2.259 -1.530 1.00 0.00 N ATOM 149 CA ASP A 11 -6.272 -3.081 -2.488 1.00 0.00 C ATOM 150 C ASP A 11 -4.910 -2.461 -2.801 1.00 0.00 C ATOM 151 O ASP A 11 -3.880 -3.147 -2.771 1.00 0.00 O ATOM 152 CB ASP A 11 -7.065 -3.331 -3.806 1.00 0.00 C ATOM 153 CG ASP A 11 -8.137 -4.422 -3.651 1.00 0.00 C ATOM 154 OD1 ASP A 11 -8.637 -4.707 -2.569 1.00 0.00 O ATOM 155 OD2 ASP A 11 -8.570 -5.112 -4.721 1.00 0.00 O ATOM 0 H ASP A 11 -8.038 -2.193 -1.782 1.00 0.00 H new ATOM 0 HA ASP A 11 -6.099 -4.041 -2.002 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -7.540 -2.402 -4.122 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -6.370 -3.619 -4.595 1.00 0.00 H new ATOM 161 N LEU A 12 -4.862 -1.140 -3.093 1.00 0.00 N ATOM 162 CA LEU A 12 -3.542 -0.491 -3.319 1.00 0.00 C ATOM 163 C LEU A 12 -2.687 -0.375 -2.046 1.00 0.00 C ATOM 164 O LEU A 12 -1.453 -0.429 -2.151 1.00 0.00 O ATOM 165 CB LEU A 12 -3.606 0.872 -4.067 1.00 0.00 C ATOM 166 CG LEU A 12 -4.432 0.849 -5.392 1.00 0.00 C ATOM 167 CD1 LEU A 12 -4.238 2.191 -6.155 1.00 0.00 C ATOM 168 CD2 LEU A 12 -4.034 -0.328 -6.327 1.00 0.00 C ATOM 0 H LEU A 12 -5.673 -0.527 -3.175 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.040 -1.186 -3.992 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.036 1.618 -3.399 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.590 1.195 -4.293 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.477 0.711 -5.113 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.816 2.171 -7.079 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.580 3.017 -5.531 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.182 2.326 -6.390 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.640 -0.294 -7.232 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.980 -0.242 -6.592 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.202 -1.274 -5.813 1.00 0.00 H new ATOM 180 N VAL A 13 -3.237 -0.215 -0.818 1.00 0.00 N ATOM 181 CA VAL A 13 -2.416 -0.004 0.412 1.00 0.00 C ATOM 182 C VAL A 13 -1.358 -1.099 0.577 1.00 0.00 C ATOM 183 O VAL A 13 -0.183 -0.827 0.853 1.00 0.00 O ATOM 184 CB VAL A 13 -3.208 0.235 1.749 1.00 0.00 C ATOM 185 CG1 VAL A 13 -3.536 -1.056 2.554 1.00 0.00 C ATOM 186 CG2 VAL A 13 -2.378 1.181 2.664 1.00 0.00 C ATOM 0 H VAL A 13 -4.242 -0.227 -0.647 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.924 0.951 0.229 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.164 0.667 1.454 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.083 -0.791 3.459 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -4.146 -1.721 1.943 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.609 -1.561 2.825 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.919 1.354 3.595 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.414 0.721 2.884 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.219 2.132 2.155 1.00 0.00 H new ATOM 196 N LYS A 14 -1.735 -2.385 0.384 1.00 0.00 N ATOM 197 CA LYS A 14 -0.762 -3.498 0.461 1.00 0.00 C ATOM 198 C LYS A 14 0.356 -3.330 -0.574 1.00 0.00 C ATOM 199 O LYS A 14 1.529 -3.575 -0.283 1.00 0.00 O ATOM 200 CB LYS A 14 -1.454 -4.883 0.308 1.00 0.00 C ATOM 201 CG LYS A 14 -0.447 -6.047 0.531 1.00 0.00 C ATOM 202 CD LYS A 14 -1.174 -7.419 0.536 1.00 0.00 C ATOM 203 CE LYS A 14 -0.160 -8.578 0.746 1.00 0.00 C ATOM 204 NZ LYS A 14 -0.849 -9.889 0.720 1.00 0.00 N ATOM 0 H LYS A 14 -2.691 -2.674 0.177 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.314 -3.463 1.454 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.271 -4.964 1.025 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.893 -4.965 -0.686 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.308 -6.035 -0.255 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.075 -5.905 1.477 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.923 -7.436 1.328 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.704 -7.559 -0.406 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.602 -8.547 -0.033 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.353 -8.450 1.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.154 -10.649 0.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.559 -9.923 1.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.318 -10.016 -0.199 1.00 0.00 H new ATOM 217 N TRP A 15 0.043 -2.886 -1.816 1.00 0.00 N ATOM 218 CA TRP A 15 1.060 -2.698 -2.882 1.00 0.00 C ATOM 219 C TRP A 15 1.930 -1.469 -2.592 1.00 0.00 C ATOM 220 O TRP A 15 3.153 -1.498 -2.777 1.00 0.00 O ATOM 221 CB TRP A 15 0.413 -2.622 -4.294 1.00 0.00 C ATOM 222 CG TRP A 15 -0.718 -3.646 -4.480 1.00 0.00 C ATOM 223 CD1 TRP A 15 -1.872 -3.398 -5.155 1.00 0.00 C ATOM 224 CD2 TRP A 15 -0.827 -5.002 -3.991 1.00 0.00 C ATOM 225 NE1 TRP A 15 -2.719 -4.475 -5.084 1.00 0.00 N ATOM 226 CE2 TRP A 15 -2.082 -5.458 -4.375 1.00 0.00 C ATOM 227 CE3 TRP A 15 0.054 -5.842 -3.268 1.00 0.00 C ATOM 228 CZ2 TRP A 15 -2.532 -6.752 -4.037 1.00 0.00 C ATOM 229 CZ3 TRP A 15 -0.384 -7.113 -2.945 1.00 0.00 C ATOM 230 CH2 TRP A 15 -1.673 -7.566 -3.321 1.00 0.00 C ATOM 0 H TRP A 15 -0.907 -2.651 -2.105 1.00 0.00 H new ATOM 0 HA TRP A 15 1.707 -3.575 -2.881 1.00 0.00 H new ATOM 0 HB2 TRP A 15 0.020 -1.618 -4.456 1.00 0.00 H new ATOM 0 HB3 TRP A 15 1.179 -2.791 -5.051 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -2.092 -2.478 -5.676 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -3.654 -4.533 -5.487 1.00 0.00 H new ATOM 0 HE3 TRP A 15 1.037 -5.501 -2.978 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -3.514 -7.095 -4.328 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 0.269 -7.774 -2.395 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -1.989 -8.561 -3.045 1.00 0.00 H new ATOM 241 N ILE A 16 1.334 -0.348 -2.120 1.00 0.00 N ATOM 242 CA ILE A 16 2.077 0.818 -1.574 1.00 0.00 C ATOM 243 C ILE A 16 3.040 0.373 -0.465 1.00 0.00 C ATOM 244 O ILE A 16 4.222 0.735 -0.443 1.00 0.00 O ATOM 245 CB ILE A 16 1.119 1.959 -1.096 1.00 0.00 C ATOM 246 CG1 ILE A 16 0.333 2.557 -2.307 1.00 0.00 C ATOM 247 CG2 ILE A 16 1.917 3.078 -0.362 1.00 0.00 C ATOM 248 CD1 ILE A 16 -0.866 3.440 -1.869 1.00 0.00 C ATOM 0 H ILE A 16 0.322 -0.225 -2.106 1.00 0.00 H new ATOM 0 HA ILE A 16 2.671 1.241 -2.384 1.00 0.00 H new ATOM 0 HB ILE A 16 0.403 1.531 -0.394 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.013 3.152 -2.917 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -0.031 1.744 -2.935 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.231 3.861 -0.038 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.421 2.655 0.507 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.657 3.502 -1.041 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.374 3.828 -2.752 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.563 2.842 -1.283 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.504 4.271 -1.264 1.00 0.00 H new ATOM 260 N ILE A 17 2.566 -0.423 0.516 1.00 0.00 N ATOM 261 CA ILE A 17 3.422 -0.915 1.630 1.00 0.00 C ATOM 262 C ILE A 17 4.510 -1.856 1.100 1.00 0.00 C ATOM 263 O ILE A 17 5.700 -1.701 1.407 1.00 0.00 O ATOM 264 CB ILE A 17 2.569 -1.563 2.770 1.00 0.00 C ATOM 265 CG1 ILE A 17 1.727 -0.469 3.502 1.00 0.00 C ATOM 266 CG2 ILE A 17 3.477 -2.312 3.788 1.00 0.00 C ATOM 267 CD1 ILE A 17 0.569 -1.072 4.342 1.00 0.00 C ATOM 0 H ILE A 17 1.598 -0.741 0.565 1.00 0.00 H new ATOM 0 HA ILE A 17 3.926 -0.059 2.078 1.00 0.00 H new ATOM 0 HB ILE A 17 1.893 -2.289 2.318 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.380 0.112 4.154 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.316 0.221 2.766 1.00 0.00 H new ATOM 0 HG21 ILE A 17 2.859 -2.753 4.570 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.028 -3.099 3.273 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.180 -1.609 4.234 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.016 -0.269 4.829 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.102 -1.630 3.689 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.979 -1.741 5.099 1.00 0.00 H new ATOM 279 N ASP A 18 4.144 -2.863 0.278 1.00 0.00 N ATOM 280 CA ASP A 18 5.126 -3.764 -0.375 1.00 0.00 C ATOM 281 C ASP A 18 6.182 -2.953 -1.127 1.00 0.00 C ATOM 282 O ASP A 18 7.387 -3.106 -0.907 1.00 0.00 O ATOM 283 CB ASP A 18 4.469 -4.800 -1.333 1.00 0.00 C ATOM 284 CG ASP A 18 3.776 -5.944 -0.579 1.00 0.00 C ATOM 285 OD1 ASP A 18 3.226 -5.780 0.503 1.00 0.00 O ATOM 286 OD2 ASP A 18 3.761 -7.188 -1.095 1.00 0.00 O ATOM 0 H ASP A 18 3.173 -3.075 0.049 1.00 0.00 H new ATOM 0 HA ASP A 18 5.599 -4.331 0.427 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.741 -4.293 -1.966 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.231 -5.214 -1.993 1.00 0.00 H new ATOM 292 N THR A 19 5.767 -2.043 -2.031 1.00 0.00 N ATOM 293 CA THR A 19 6.704 -1.165 -2.779 1.00 0.00 C ATOM 294 C THR A 19 7.547 -0.331 -1.804 1.00 0.00 C ATOM 295 O THR A 19 8.787 -0.275 -1.862 1.00 0.00 O ATOM 296 CB THR A 19 5.951 -0.242 -3.787 1.00 0.00 C ATOM 297 OG1 THR A 19 5.096 -1.026 -4.635 1.00 0.00 O ATOM 298 CG2 THR A 19 6.948 0.555 -4.672 1.00 0.00 C ATOM 0 H THR A 19 4.786 -1.893 -2.265 1.00 0.00 H new ATOM 0 HA THR A 19 7.368 -1.806 -3.359 1.00 0.00 H new ATOM 0 HB THR A 19 5.354 0.462 -3.207 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.275 -1.254 -4.151 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.394 1.189 -5.364 1.00 0.00 H new ATOM 0 HG22 THR A 19 7.581 1.176 -4.038 1.00 0.00 H new ATOM 0 HG23 THR A 19 7.570 -0.140 -5.236 1.00 0.00 H new ATOM 306 N VAL A 20 6.868 0.343 -0.853 1.00 0.00 N ATOM 307 CA VAL A 20 7.506 1.167 0.192 1.00 0.00 C ATOM 308 C VAL A 20 8.592 0.377 0.934 1.00 0.00 C ATOM 309 O VAL A 20 9.690 0.877 1.182 1.00 0.00 O ATOM 310 CB VAL A 20 6.452 1.843 1.129 1.00 0.00 C ATOM 311 CG1 VAL A 20 7.113 2.346 2.445 1.00 0.00 C ATOM 312 CG2 VAL A 20 5.802 3.075 0.426 1.00 0.00 C ATOM 0 H VAL A 20 5.850 0.330 -0.789 1.00 0.00 H new ATOM 0 HA VAL A 20 8.021 1.996 -0.293 1.00 0.00 H new ATOM 0 HB VAL A 20 5.697 1.090 1.355 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.357 2.811 3.077 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.559 1.503 2.973 1.00 0.00 H new ATOM 0 HG13 VAL A 20 7.887 3.076 2.208 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.072 3.532 1.094 1.00 0.00 H new ATOM 0 HG22 VAL A 20 6.575 3.804 0.181 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.305 2.752 -0.489 1.00 0.00 H new ATOM 322 N ASN A 21 8.349 -0.902 1.302 1.00 0.00 N ATOM 323 CA ASN A 21 9.376 -1.726 1.988 1.00 0.00 C ATOM 324 C ASN A 21 10.425 -2.265 1.008 1.00 0.00 C ATOM 325 O ASN A 21 11.632 -2.093 1.190 1.00 0.00 O ATOM 326 CB ASN A 21 8.737 -2.897 2.793 1.00 0.00 C ATOM 327 CG ASN A 21 7.629 -2.458 3.766 1.00 0.00 C ATOM 328 OD1 ASN A 21 6.686 -3.220 3.992 1.00 0.00 O ATOM 329 ND2 ASN A 21 7.638 -1.257 4.412 1.00 0.00 N ATOM 0 H ASN A 21 7.464 -1.382 1.139 1.00 0.00 H new ATOM 0 HA ASN A 21 9.880 -1.065 2.693 1.00 0.00 H new ATOM 0 HB2 ASN A 21 8.324 -3.623 2.092 1.00 0.00 H new ATOM 0 HB3 ASN A 21 9.519 -3.406 3.356 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.883 -1.018 5.054 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.400 -0.598 4.253 1.00 0.00 H new ATOM 336 N LYS A 22 9.989 -2.975 -0.058 1.00 0.00 N ATOM 337 CA LYS A 22 10.870 -3.679 -1.025 1.00 0.00 C ATOM 338 C LYS A 22 11.739 -2.708 -1.834 1.00 0.00 C ATOM 339 O LYS A 22 12.948 -2.899 -1.982 1.00 0.00 O ATOM 340 CB LYS A 22 10.049 -4.587 -1.991 1.00 0.00 C ATOM 341 CG LYS A 22 9.278 -5.713 -1.238 1.00 0.00 C ATOM 342 CD LYS A 22 8.210 -6.377 -2.152 1.00 0.00 C ATOM 343 CE LYS A 22 7.333 -7.377 -1.347 1.00 0.00 C ATOM 344 NZ LYS A 22 6.271 -7.954 -2.209 1.00 0.00 N ATOM 0 H LYS A 22 8.998 -3.078 -0.276 1.00 0.00 H new ATOM 0 HA LYS A 22 11.533 -4.308 -0.431 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.339 -3.974 -2.546 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.721 -5.037 -2.721 1.00 0.00 H new ATOM 0 HG2 LYS A 22 9.982 -6.469 -0.890 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.795 -5.297 -0.354 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.577 -5.608 -2.596 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.702 -6.898 -2.973 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.957 -8.176 -0.947 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.881 -6.868 -0.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.338 -7.692 -1.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.370 -7.585 -3.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.360 -8.990 -2.223 1.00 0.00 H new ATOM 357 N PHE A 23 11.120 -1.652 -2.424 1.00 0.00 N ATOM 358 CA PHE A 23 11.792 -0.627 -3.255 1.00 0.00 C ATOM 359 C PHE A 23 12.283 0.512 -2.369 1.00 0.00 C ATOM 360 O PHE A 23 13.483 0.802 -2.296 1.00 0.00 O ATOM 361 CB PHE A 23 10.921 -0.127 -4.441 1.00 0.00 C ATOM 362 CG PHE A 23 10.764 -1.251 -5.475 1.00 0.00 C ATOM 363 CD1 PHE A 23 9.788 -2.236 -5.307 1.00 0.00 C ATOM 364 CD2 PHE A 23 11.608 -1.309 -6.587 1.00 0.00 C ATOM 365 CE1 PHE A 23 9.648 -3.263 -6.241 1.00 0.00 C ATOM 366 CE2 PHE A 23 11.470 -2.335 -7.524 1.00 0.00 C ATOM 367 CZ PHE A 23 10.489 -3.312 -7.353 1.00 0.00 C ATOM 0 H PHE A 23 10.117 -1.489 -2.331 1.00 0.00 H new ATOM 0 HA PHE A 23 12.655 -1.097 -3.728 1.00 0.00 H new ATOM 0 HB2 PHE A 23 9.942 0.187 -4.079 1.00 0.00 H new ATOM 0 HB3 PHE A 23 11.385 0.744 -4.904 1.00 0.00 H new ATOM 0 HD1 PHE A 23 9.136 -2.202 -4.447 1.00 0.00 H new ATOM 0 HD2 PHE A 23 12.371 -0.557 -6.722 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.889 -4.019 -6.103 1.00 0.00 H new ATOM 0 HE2 PHE A 23 12.124 -2.372 -8.383 1.00 0.00 H new ATOM 0 HZ PHE A 23 10.381 -4.104 -8.079 1.00 0.00 H new ATOM 377 N THR A 24 11.369 1.185 -1.630 1.00 0.00 N ATOM 378 CA THR A 24 11.739 2.424 -0.887 1.00 0.00 C ATOM 379 C THR A 24 12.376 2.042 0.467 1.00 0.00 C ATOM 380 O THR A 24 12.058 2.614 1.512 1.00 0.00 O ATOM 381 CB THR A 24 10.532 3.413 -0.783 1.00 0.00 C ATOM 382 OG1 THR A 24 9.785 3.407 -2.013 1.00 0.00 O ATOM 383 CG2 THR A 24 11.006 4.868 -0.505 1.00 0.00 C ATOM 0 H THR A 24 10.393 0.904 -1.530 1.00 0.00 H new ATOM 0 HA THR A 24 12.496 2.979 -1.441 1.00 0.00 H new ATOM 0 HB THR A 24 9.909 3.079 0.047 1.00 0.00 H new ATOM 0 HG1 THR A 24 9.030 4.027 -1.940 1.00 0.00 H new ATOM 0 HG21 THR A 24 10.140 5.527 -0.439 1.00 0.00 H new ATOM 0 HG22 THR A 24 11.557 4.898 0.435 1.00 0.00 H new ATOM 0 HG23 THR A 24 11.654 5.201 -1.316 1.00 0.00 H new