USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=4 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+ 165:sc= 1.22 (180deg=1.05) USER MOD Single : A 19 THR OG1 : rot 78:sc= 1.2 USER MOD Single : A 21 ASN : amide:sc= -0.0198 K(o=-0.02,f=-3.4!) USER MOD Single : A 22 LYS NZ :NH3+ 135:sc= 1.24 (180deg=0.386) USER MOD Single : A 24 THR OG1 : rot 70:sc= 0.934 USER MOD ----------------------------------------------------------------- ATOM 141 N GLY A 10 -6.067 1.183 0.527 1.00 0.00 N ATOM 142 CA GLY A 10 -5.316 0.206 1.346 1.00 0.00 C ATOM 143 C GLY A 10 -4.476 -0.738 0.485 1.00 0.00 C ATOM 144 O GLY A 10 -3.289 -0.959 0.753 1.00 0.00 O ATOM 0 HA2 GLY A 10 -4.666 0.739 2.040 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.015 -0.376 1.947 1.00 0.00 H new ATOM 148 N ASP A 11 -5.039 -1.314 -0.597 1.00 0.00 N ATOM 149 CA ASP A 11 -4.243 -2.152 -1.537 1.00 0.00 C ATOM 150 C ASP A 11 -3.077 -1.368 -2.156 1.00 0.00 C ATOM 151 O ASP A 11 -1.937 -1.846 -2.224 1.00 0.00 O ATOM 152 CB ASP A 11 -5.108 -2.814 -2.647 1.00 0.00 C ATOM 153 CG ASP A 11 -6.148 -3.797 -2.085 1.00 0.00 C ATOM 154 OD1 ASP A 11 -5.968 -4.422 -1.044 1.00 0.00 O ATOM 155 OD2 ASP A 11 -7.306 -4.015 -2.733 1.00 0.00 O ATOM 0 H ASP A 11 -6.024 -1.221 -0.845 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.830 -2.959 -0.931 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -5.619 -2.037 -3.215 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.456 -3.341 -3.344 1.00 0.00 H new ATOM 161 N LEU A 12 -3.306 -0.113 -2.606 1.00 0.00 N ATOM 162 CA LEU A 12 -2.187 0.757 -3.056 1.00 0.00 C ATOM 163 C LEU A 12 -1.146 0.899 -1.936 1.00 0.00 C ATOM 164 O LEU A 12 0.057 0.693 -2.144 1.00 0.00 O ATOM 165 CB LEU A 12 -2.659 2.159 -3.544 1.00 0.00 C ATOM 166 CG LEU A 12 -3.582 2.113 -4.802 1.00 0.00 C ATOM 167 CD1 LEU A 12 -4.141 3.535 -5.095 1.00 0.00 C ATOM 168 CD2 LEU A 12 -2.831 1.577 -6.053 1.00 0.00 C ATOM 0 H LEU A 12 -4.230 0.315 -2.668 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.734 0.268 -3.918 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.192 2.655 -2.733 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.784 2.768 -3.770 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.401 1.427 -4.587 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.785 3.499 -5.974 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.717 3.883 -4.238 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.314 4.220 -5.279 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.510 1.561 -6.906 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.984 2.226 -6.275 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.472 0.567 -5.857 1.00 0.00 H new ATOM 180 N VAL A 13 -1.581 1.231 -0.701 1.00 0.00 N ATOM 181 CA VAL A 13 -0.720 1.292 0.509 1.00 0.00 C ATOM 182 C VAL A 13 0.060 -0.012 0.724 1.00 0.00 C ATOM 183 O VAL A 13 1.267 0.013 1.002 1.00 0.00 O ATOM 184 CB VAL A 13 -1.534 1.745 1.766 1.00 0.00 C ATOM 185 CG1 VAL A 13 -0.840 1.369 3.102 1.00 0.00 C ATOM 186 CG2 VAL A 13 -1.785 3.281 1.723 1.00 0.00 C ATOM 0 H VAL A 13 -2.554 1.468 -0.510 1.00 0.00 H new ATOM 0 HA VAL A 13 0.035 2.060 0.344 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.483 1.210 1.731 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.451 1.709 3.938 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.719 0.287 3.157 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.139 1.847 3.151 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.352 3.582 2.604 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.830 3.806 1.710 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.349 3.533 0.825 1.00 0.00 H new ATOM 196 N LYS A 14 -0.567 -1.200 0.588 1.00 0.00 N ATOM 197 CA LYS A 14 0.165 -2.495 0.671 1.00 0.00 C ATOM 198 C LYS A 14 1.331 -2.495 -0.321 1.00 0.00 C ATOM 199 O LYS A 14 2.468 -2.841 0.016 1.00 0.00 O ATOM 200 CB LYS A 14 -0.706 -3.756 0.387 1.00 0.00 C ATOM 201 CG LYS A 14 -1.820 -3.998 1.442 1.00 0.00 C ATOM 202 CD LYS A 14 -2.826 -5.071 0.936 1.00 0.00 C ATOM 203 CE LYS A 14 -4.131 -5.059 1.779 1.00 0.00 C ATOM 204 NZ LYS A 14 -5.152 -5.943 1.172 1.00 0.00 N ATOM 0 H LYS A 14 -1.569 -1.296 0.422 1.00 0.00 H new ATOM 0 HA LYS A 14 0.502 -2.565 1.705 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.165 -3.655 -0.596 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.059 -4.632 0.348 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.374 -4.324 2.382 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.346 -3.065 1.645 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.065 -4.885 -0.111 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.366 -6.058 0.987 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.916 -5.387 2.796 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.517 -4.042 1.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.909 -6.125 1.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.554 -5.482 0.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.712 -6.844 0.896 1.00 0.00 H new ATOM 217 N TRP A 15 1.077 -2.094 -1.589 1.00 0.00 N ATOM 218 CA TRP A 15 2.125 -2.119 -2.643 1.00 0.00 C ATOM 219 C TRP A 15 3.194 -1.050 -2.378 1.00 0.00 C ATOM 220 O TRP A 15 4.399 -1.306 -2.515 1.00 0.00 O ATOM 221 CB TRP A 15 1.525 -1.998 -4.073 1.00 0.00 C ATOM 222 CG TRP A 15 0.203 -2.767 -4.222 1.00 0.00 C ATOM 223 CD1 TRP A 15 -0.858 -2.329 -4.951 1.00 0.00 C ATOM 224 CD2 TRP A 15 -0.214 -4.014 -3.615 1.00 0.00 C ATOM 225 NE1 TRP A 15 -1.923 -3.184 -4.815 1.00 0.00 N ATOM 226 CE2 TRP A 15 -1.535 -4.212 -3.995 1.00 0.00 C ATOM 227 CE3 TRP A 15 0.440 -4.949 -2.777 1.00 0.00 C ATOM 228 CZ2 TRP A 15 -2.276 -5.324 -3.541 1.00 0.00 C ATOM 229 CZ3 TRP A 15 -0.287 -6.036 -2.327 1.00 0.00 C ATOM 230 CH2 TRP A 15 -1.640 -6.222 -2.701 1.00 0.00 C ATOM 0 H TRP A 15 0.169 -1.753 -1.907 1.00 0.00 H new ATOM 0 HA TRP A 15 2.611 -3.094 -2.597 1.00 0.00 H new ATOM 0 HB2 TRP A 15 1.358 -0.946 -4.306 1.00 0.00 H new ATOM 0 HB3 TRP A 15 2.245 -2.375 -4.799 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.862 -1.433 -5.553 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -2.840 -3.074 -5.247 1.00 0.00 H new ATOM 0 HE3 TRP A 15 1.475 -4.817 -2.498 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -3.304 -5.469 -3.839 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 0.187 -6.757 -1.677 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -2.183 -7.076 -2.326 1.00 0.00 H new ATOM 241 N ILE A 16 2.794 0.180 -1.982 1.00 0.00 N ATOM 242 CA ILE A 16 3.718 1.229 -1.465 1.00 0.00 C ATOM 243 C ILE A 16 4.569 0.708 -0.297 1.00 0.00 C ATOM 244 O ILE A 16 5.762 1.019 -0.177 1.00 0.00 O ATOM 245 CB ILE A 16 2.951 2.539 -1.090 1.00 0.00 C ATOM 246 CG1 ILE A 16 2.336 3.198 -2.368 1.00 0.00 C ATOM 247 CG2 ILE A 16 3.883 3.552 -0.361 1.00 0.00 C ATOM 248 CD1 ILE A 16 1.219 4.223 -2.035 1.00 0.00 C ATOM 0 H ILE A 16 1.819 0.479 -2.010 1.00 0.00 H new ATOM 0 HA ILE A 16 4.405 1.482 -2.272 1.00 0.00 H new ATOM 0 HB ILE A 16 2.145 2.268 -0.408 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.125 3.697 -2.930 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.929 2.419 -3.013 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.320 4.452 -0.114 1.00 0.00 H new ATOM 0 HG22 ILE A 16 4.266 3.101 0.554 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.717 3.813 -1.013 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.829 4.649 -2.959 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.414 3.722 -1.498 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.629 5.019 -1.414 1.00 0.00 H new ATOM 260 N ILE A 17 3.991 -0.091 0.629 1.00 0.00 N ATOM 261 CA ILE A 17 4.748 -0.671 1.768 1.00 0.00 C ATOM 262 C ILE A 17 5.684 -1.787 1.302 1.00 0.00 C ATOM 263 O ILE A 17 6.854 -1.834 1.697 1.00 0.00 O ATOM 264 CB ILE A 17 3.821 -1.124 2.944 1.00 0.00 C ATOM 265 CG1 ILE A 17 3.204 0.129 3.644 1.00 0.00 C ATOM 266 CG2 ILE A 17 4.600 -1.985 3.983 1.00 0.00 C ATOM 267 CD1 ILE A 17 2.033 -0.237 4.595 1.00 0.00 C ATOM 0 H ILE A 17 3.005 -0.350 0.612 1.00 0.00 H new ATOM 0 HA ILE A 17 5.370 0.127 2.174 1.00 0.00 H new ATOM 0 HB ILE A 17 3.024 -1.740 2.529 1.00 0.00 H new ATOM 0 HG12 ILE A 17 3.980 0.644 4.210 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.847 0.826 2.886 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.927 -2.283 4.787 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.997 -2.874 3.494 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.422 -1.401 4.396 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.641 0.670 5.055 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.242 -0.727 4.027 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.393 -0.912 5.372 1.00 0.00 H new ATOM 279 N ASP A 18 5.225 -2.729 0.452 1.00 0.00 N ATOM 280 CA ASP A 18 6.137 -3.723 -0.168 1.00 0.00 C ATOM 281 C ASP A 18 7.297 -2.991 -0.854 1.00 0.00 C ATOM 282 O ASP A 18 8.475 -3.175 -0.522 1.00 0.00 O ATOM 283 CB ASP A 18 5.407 -4.676 -1.159 1.00 0.00 C ATOM 284 CG ASP A 18 4.454 -5.644 -0.442 1.00 0.00 C ATOM 285 OD1 ASP A 18 3.839 -5.333 0.571 1.00 0.00 O ATOM 286 OD2 ASP A 18 4.261 -6.890 -0.911 1.00 0.00 O ATOM 0 H ASP A 18 4.247 -2.825 0.180 1.00 0.00 H new ATOM 0 HA ASP A 18 6.527 -4.360 0.626 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.845 -4.084 -1.881 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.146 -5.247 -1.721 1.00 0.00 H new ATOM 292 N THR A 19 6.975 -2.094 -1.812 1.00 0.00 N ATOM 293 CA THR A 19 7.966 -1.260 -2.537 1.00 0.00 C ATOM 294 C THR A 19 8.868 -0.492 -1.566 1.00 0.00 C ATOM 295 O THR A 19 10.104 -0.469 -1.682 1.00 0.00 O ATOM 296 CB THR A 19 7.271 -0.275 -3.528 1.00 0.00 C ATOM 297 OG1 THR A 19 6.360 -0.988 -4.381 1.00 0.00 O ATOM 298 CG2 THR A 19 8.311 0.468 -4.411 1.00 0.00 C ATOM 0 H THR A 19 6.014 -1.925 -2.108 1.00 0.00 H new ATOM 0 HA THR A 19 8.590 -1.940 -3.117 1.00 0.00 H new ATOM 0 HB THR A 19 6.727 0.458 -2.933 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.535 -1.183 -3.889 1.00 0.00 H new ATOM 0 HG21 THR A 19 7.794 1.146 -5.090 1.00 0.00 H new ATOM 0 HG22 THR A 19 8.988 1.038 -3.774 1.00 0.00 H new ATOM 0 HG23 THR A 19 8.882 -0.258 -4.989 1.00 0.00 H new ATOM 306 N VAL A 20 8.262 0.195 -0.575 1.00 0.00 N ATOM 307 CA VAL A 20 9.015 1.080 0.332 1.00 0.00 C ATOM 308 C VAL A 20 9.928 0.255 1.252 1.00 0.00 C ATOM 309 O VAL A 20 11.114 0.549 1.419 1.00 0.00 O ATOM 310 CB VAL A 20 8.181 2.204 1.032 1.00 0.00 C ATOM 311 CG1 VAL A 20 7.602 1.763 2.400 1.00 0.00 C ATOM 312 CG2 VAL A 20 9.094 3.440 1.291 1.00 0.00 C ATOM 0 H VAL A 20 7.261 0.153 -0.385 1.00 0.00 H new ATOM 0 HA VAL A 20 9.668 1.689 -0.294 1.00 0.00 H new ATOM 0 HB VAL A 20 7.353 2.437 0.363 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.034 2.584 2.837 1.00 0.00 H new ATOM 0 HG12 VAL A 20 6.947 0.904 2.258 1.00 0.00 H new ATOM 0 HG13 VAL A 20 8.418 1.490 3.069 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.515 4.224 1.779 1.00 0.00 H new ATOM 0 HG22 VAL A 20 9.925 3.150 1.934 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.481 3.812 0.342 1.00 0.00 H new ATOM 322 N ASN A 21 9.422 -0.849 1.857 1.00 0.00 N ATOM 323 CA ASN A 21 10.206 -1.707 2.775 1.00 0.00 C ATOM 324 C ASN A 21 11.168 -2.606 1.998 1.00 0.00 C ATOM 325 O ASN A 21 12.387 -2.545 2.161 1.00 0.00 O ATOM 326 CB ASN A 21 9.313 -2.587 3.705 1.00 0.00 C ATOM 327 CG ASN A 21 8.466 -1.774 4.697 1.00 0.00 C ATOM 328 OD1 ASN A 21 8.121 -0.616 4.456 1.00 0.00 O ATOM 329 ND2 ASN A 21 8.063 -2.330 5.875 1.00 0.00 N ATOM 0 H ASN A 21 8.462 -1.167 1.722 1.00 0.00 H new ATOM 0 HA ASN A 21 10.770 -1.024 3.410 1.00 0.00 H new ATOM 0 HB2 ASN A 21 8.651 -3.195 3.089 1.00 0.00 H new ATOM 0 HB3 ASN A 21 9.950 -3.274 4.262 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.493 -1.789 6.526 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.331 -3.287 6.106 1.00 0.00 H new ATOM 336 N LYS A 22 10.624 -3.505 1.145 1.00 0.00 N ATOM 337 CA LYS A 22 11.409 -4.595 0.514 1.00 0.00 C ATOM 338 C LYS A 22 12.471 -4.035 -0.437 1.00 0.00 C ATOM 339 O LYS A 22 13.639 -4.429 -0.403 1.00 0.00 O ATOM 340 CB LYS A 22 10.520 -5.626 -0.245 1.00 0.00 C ATOM 341 CG LYS A 22 9.421 -6.259 0.656 1.00 0.00 C ATOM 342 CD LYS A 22 8.474 -7.163 -0.182 1.00 0.00 C ATOM 343 CE LYS A 22 7.313 -7.713 0.692 1.00 0.00 C ATOM 344 NZ LYS A 22 6.389 -8.536 -0.123 1.00 0.00 N ATOM 0 H LYS A 22 9.640 -3.497 0.876 1.00 0.00 H new ATOM 0 HA LYS A 22 11.897 -5.122 1.334 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.047 -5.134 -1.095 1.00 0.00 H new ATOM 0 HB3 LYS A 22 11.153 -6.417 -0.647 1.00 0.00 H new ATOM 0 HG2 LYS A 22 9.887 -6.847 1.447 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.844 -5.472 1.142 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.067 -6.594 -1.018 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.039 -7.993 -0.607 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.718 -8.312 1.508 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.768 -6.885 1.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.158 -9.410 0.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.516 -8.001 -0.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.843 -8.776 -1.027 1.00 0.00 H new ATOM 357 N PHE A 23 12.060 -3.120 -1.355 1.00 0.00 N ATOM 358 CA PHE A 23 12.925 -2.538 -2.405 1.00 0.00 C ATOM 359 C PHE A 23 13.636 -1.278 -1.912 1.00 0.00 C ATOM 360 O PHE A 23 14.858 -1.137 -2.043 1.00 0.00 O ATOM 361 CB PHE A 23 12.155 -2.318 -3.738 1.00 0.00 C ATOM 362 CG PHE A 23 11.694 -3.678 -4.284 1.00 0.00 C ATOM 363 CD1 PHE A 23 10.488 -4.244 -3.862 1.00 0.00 C ATOM 364 CD2 PHE A 23 12.492 -4.374 -5.196 1.00 0.00 C ATOM 365 CE1 PHE A 23 10.081 -5.489 -4.344 1.00 0.00 C ATOM 366 CE2 PHE A 23 12.086 -5.618 -5.683 1.00 0.00 C ATOM 367 CZ PHE A 23 10.881 -6.177 -5.257 1.00 0.00 C ATOM 0 H PHE A 23 11.105 -2.764 -1.383 1.00 0.00 H new ATOM 0 HA PHE A 23 13.706 -3.265 -2.627 1.00 0.00 H new ATOM 0 HB2 PHE A 23 11.295 -1.668 -3.573 1.00 0.00 H new ATOM 0 HB3 PHE A 23 12.796 -1.819 -4.465 1.00 0.00 H new ATOM 0 HD1 PHE A 23 9.865 -3.713 -3.157 1.00 0.00 H new ATOM 0 HD2 PHE A 23 13.428 -3.947 -5.526 1.00 0.00 H new ATOM 0 HE1 PHE A 23 9.148 -5.919 -4.011 1.00 0.00 H new ATOM 0 HE2 PHE A 23 12.706 -6.148 -6.391 1.00 0.00 H new ATOM 0 HZ PHE A 23 10.568 -7.140 -5.633 1.00 0.00 H new ATOM 377 N THR A 24 12.890 -0.311 -1.329 1.00 0.00 N ATOM 378 CA THR A 24 13.441 1.026 -0.977 1.00 0.00 C ATOM 379 C THR A 24 13.978 0.989 0.470 1.00 0.00 C ATOM 380 O THR A 24 13.823 1.962 1.210 1.00 0.00 O ATOM 381 CB THR A 24 12.367 2.136 -1.240 1.00 0.00 C ATOM 382 OG1 THR A 24 11.579 1.840 -2.412 1.00 0.00 O ATOM 383 CG2 THR A 24 13.019 3.531 -1.450 1.00 0.00 C ATOM 0 H THR A 24 11.905 -0.428 -1.091 1.00 0.00 H new ATOM 0 HA THR A 24 14.288 1.282 -1.614 1.00 0.00 H new ATOM 0 HB THR A 24 11.732 2.154 -0.354 1.00 0.00 H new ATOM 0 HG1 THR A 24 10.997 1.073 -2.230 1.00 0.00 H new ATOM 0 HG21 THR A 24 12.241 4.273 -1.629 1.00 0.00 H new ATOM 0 HG22 THR A 24 13.584 3.806 -0.560 1.00 0.00 H new ATOM 0 HG23 THR A 24 13.690 3.494 -2.308 1.00 0.00 H new