USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=2 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 76:sc= 1.24 USER MOD Single : A 21 ASN : amide:sc=-0.00209 K(o=-0.0021,f=-1.3) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -29:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 141 N GLY A 10 -5.739 0.183 1.671 1.00 0.00 N ATOM 142 CA GLY A 10 -4.906 -0.987 2.060 1.00 0.00 C ATOM 143 C GLY A 10 -4.244 -1.689 0.862 1.00 0.00 C ATOM 144 O GLY A 10 -3.052 -2.034 0.897 1.00 0.00 O ATOM 0 HA2 GLY A 10 -4.131 -0.658 2.753 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.528 -1.705 2.595 1.00 0.00 H new ATOM 148 N ASP A 11 -4.999 -1.907 -0.241 1.00 0.00 N ATOM 149 CA ASP A 11 -4.516 -2.527 -1.506 1.00 0.00 C ATOM 150 C ASP A 11 -3.411 -1.709 -2.190 1.00 0.00 C ATOM 151 O ASP A 11 -2.755 -2.244 -3.088 1.00 0.00 O ATOM 152 CB ASP A 11 -5.665 -2.772 -2.530 1.00 0.00 C ATOM 153 CG ASP A 11 -6.806 -3.633 -1.969 1.00 0.00 C ATOM 154 OD1 ASP A 11 -6.617 -4.488 -1.109 1.00 0.00 O ATOM 155 OD2 ASP A 11 -8.066 -3.474 -2.413 1.00 0.00 O ATOM 0 H ASP A 11 -5.986 -1.652 -0.281 1.00 0.00 H new ATOM 0 HA ASP A 11 -4.101 -3.487 -1.199 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -6.068 -1.811 -2.850 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -5.255 -3.257 -3.416 1.00 0.00 H new ATOM 161 N LEU A 12 -3.183 -0.413 -1.829 1.00 0.00 N ATOM 162 CA LEU A 12 -1.944 0.343 -2.176 1.00 0.00 C ATOM 163 C LEU A 12 -0.939 0.292 -1.008 1.00 0.00 C ATOM 164 O LEU A 12 0.247 -0.038 -1.169 1.00 0.00 O ATOM 165 CB LEU A 12 -2.272 1.823 -2.538 1.00 0.00 C ATOM 166 CG LEU A 12 -3.245 1.963 -3.751 1.00 0.00 C ATOM 167 CD1 LEU A 12 -3.658 3.451 -3.923 1.00 0.00 C ATOM 168 CD2 LEU A 12 -2.607 1.434 -5.066 1.00 0.00 C ATOM 0 H LEU A 12 -3.853 0.136 -1.290 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.496 -0.130 -3.050 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.713 2.313 -1.670 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.344 2.348 -2.763 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.127 1.357 -3.544 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.337 3.545 -4.771 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.157 3.797 -3.018 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.770 4.057 -4.101 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.316 1.549 -5.886 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.703 2.001 -5.286 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.355 0.380 -4.950 1.00 0.00 H new ATOM 180 N VAL A 13 -1.383 0.624 0.225 1.00 0.00 N ATOM 181 CA VAL A 13 -0.542 0.727 1.449 1.00 0.00 C ATOM 182 C VAL A 13 0.294 -0.534 1.676 1.00 0.00 C ATOM 183 O VAL A 13 1.510 -0.466 1.902 1.00 0.00 O ATOM 184 CB VAL A 13 -1.404 1.091 2.703 1.00 0.00 C ATOM 185 CG1 VAL A 13 -0.733 0.696 4.047 1.00 0.00 C ATOM 186 CG2 VAL A 13 -1.726 2.614 2.709 1.00 0.00 C ATOM 0 H VAL A 13 -2.364 0.835 0.406 1.00 0.00 H new ATOM 0 HA VAL A 13 0.162 1.544 1.291 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.322 0.509 2.623 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.384 0.977 4.875 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.564 -0.381 4.067 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.221 1.214 4.144 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.326 2.856 3.586 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.796 3.182 2.738 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.281 2.872 1.807 1.00 0.00 H new ATOM 196 N LYS A 14 -0.318 -1.734 1.601 1.00 0.00 N ATOM 197 CA LYS A 14 0.450 -3.001 1.717 1.00 0.00 C ATOM 198 C LYS A 14 1.636 -3.045 0.737 1.00 0.00 C ATOM 199 O LYS A 14 2.713 -3.561 1.057 1.00 0.00 O ATOM 200 CB LYS A 14 -0.488 -4.225 1.507 1.00 0.00 C ATOM 201 CG LYS A 14 0.251 -5.569 1.751 1.00 0.00 C ATOM 202 CD LYS A 14 -0.725 -6.772 1.640 1.00 0.00 C ATOM 203 CE LYS A 14 0.023 -8.113 1.880 1.00 0.00 C ATOM 204 NZ LYS A 14 -0.904 -9.263 1.763 1.00 0.00 N ATOM 0 H LYS A 14 -1.321 -1.857 1.464 1.00 0.00 H new ATOM 0 HA LYS A 14 0.864 -3.045 2.724 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.339 -4.151 2.184 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.885 -4.208 0.492 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.056 -5.682 1.025 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.711 -5.560 2.739 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.528 -6.663 2.369 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.188 -6.780 0.653 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.832 -8.218 1.157 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.479 -8.108 2.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.382 -10.148 1.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.662 -9.172 2.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.320 -9.278 0.810 1.00 0.00 H new ATOM 217 N TRP A 15 1.499 -2.471 -0.486 1.00 0.00 N ATOM 218 CA TRP A 15 2.528 -2.486 -1.550 1.00 0.00 C ATOM 219 C TRP A 15 3.515 -1.337 -1.338 1.00 0.00 C ATOM 220 O TRP A 15 4.714 -1.486 -1.600 1.00 0.00 O ATOM 221 CB TRP A 15 1.893 -2.430 -2.966 1.00 0.00 C ATOM 222 CG TRP A 15 0.837 -3.530 -3.124 1.00 0.00 C ATOM 223 CD1 TRP A 15 -0.388 -3.550 -2.532 1.00 0.00 C ATOM 224 CD2 TRP A 15 0.913 -4.738 -3.905 1.00 0.00 C ATOM 225 NE1 TRP A 15 -1.107 -4.648 -2.920 1.00 0.00 N ATOM 226 CE2 TRP A 15 -0.304 -5.389 -3.750 1.00 0.00 C ATOM 227 CE3 TRP A 15 1.945 -5.274 -4.706 1.00 0.00 C ATOM 228 CZ2 TRP A 15 -0.554 -6.619 -4.397 1.00 0.00 C ATOM 229 CZ3 TRP A 15 1.697 -6.480 -5.337 1.00 0.00 C ATOM 230 CH2 TRP A 15 0.456 -7.147 -5.183 1.00 0.00 C ATOM 0 H TRP A 15 0.651 -1.975 -0.762 1.00 0.00 H new ATOM 0 HA TRP A 15 3.071 -3.429 -1.486 1.00 0.00 H new ATOM 0 HB2 TRP A 15 1.437 -1.453 -3.128 1.00 0.00 H new ATOM 0 HB3 TRP A 15 2.668 -2.550 -3.724 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.746 -2.797 -1.845 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -2.063 -4.874 -2.643 1.00 0.00 H new ATOM 0 HE3 TRP A 15 2.890 -4.763 -4.821 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.499 -7.129 -4.283 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 2.463 -6.921 -5.958 1.00 0.00 H new ATOM 0 HH2 TRP A 15 0.295 -8.087 -5.690 1.00 0.00 H new ATOM 241 N ILE A 16 3.063 -0.155 -0.856 1.00 0.00 N ATOM 242 CA ILE A 16 3.985 0.879 -0.311 1.00 0.00 C ATOM 243 C ILE A 16 4.877 0.258 0.777 1.00 0.00 C ATOM 244 O ILE A 16 6.094 0.465 0.826 1.00 0.00 O ATOM 245 CB ILE A 16 3.235 2.151 0.205 1.00 0.00 C ATOM 246 CG1 ILE A 16 2.488 2.857 -0.973 1.00 0.00 C ATOM 247 CG2 ILE A 16 4.231 3.133 0.891 1.00 0.00 C ATOM 248 CD1 ILE A 16 1.546 3.998 -0.503 1.00 0.00 C ATOM 0 H ILE A 16 2.078 0.108 -0.832 1.00 0.00 H new ATOM 0 HA ILE A 16 4.617 1.226 -1.129 1.00 0.00 H new ATOM 0 HB ILE A 16 2.497 1.842 0.945 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.222 3.264 -1.668 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.906 2.116 -1.521 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.691 4.012 1.243 1.00 0.00 H new ATOM 0 HG22 ILE A 16 4.707 2.637 1.736 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.993 3.439 0.174 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.058 4.447 -1.368 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.790 3.592 0.170 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.127 4.757 0.020 1.00 0.00 H new ATOM 260 N ILE A 17 4.297 -0.540 1.704 1.00 0.00 N ATOM 261 CA ILE A 17 5.076 -1.235 2.760 1.00 0.00 C ATOM 262 C ILE A 17 5.986 -2.305 2.150 1.00 0.00 C ATOM 263 O ILE A 17 7.171 -2.386 2.484 1.00 0.00 O ATOM 264 CB ILE A 17 4.174 -1.796 3.906 1.00 0.00 C ATOM 265 CG1 ILE A 17 3.452 -0.658 4.699 1.00 0.00 C ATOM 266 CG2 ILE A 17 4.986 -2.701 4.877 1.00 0.00 C ATOM 267 CD1 ILE A 17 4.402 0.302 5.466 1.00 0.00 C ATOM 0 H ILE A 17 3.294 -0.719 1.743 1.00 0.00 H new ATOM 0 HA ILE A 17 5.716 -0.491 3.234 1.00 0.00 H new ATOM 0 HB ILE A 17 3.407 -2.404 3.427 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.851 -0.073 4.002 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.763 -1.111 5.412 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.328 -3.074 5.662 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.406 -3.542 4.325 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.793 -2.122 5.325 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.813 1.058 5.986 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.985 -0.266 6.191 1.00 0.00 H new ATOM 0 HD13 ILE A 17 5.075 0.789 4.760 1.00 0.00 H new ATOM 279 N ASP A 18 5.490 -3.163 1.229 1.00 0.00 N ATOM 280 CA ASP A 18 6.376 -4.120 0.508 1.00 0.00 C ATOM 281 C ASP A 18 7.552 -3.378 -0.142 1.00 0.00 C ATOM 282 O ASP A 18 8.729 -3.653 0.119 1.00 0.00 O ATOM 283 CB ASP A 18 5.633 -4.972 -0.564 1.00 0.00 C ATOM 284 CG ASP A 18 4.468 -5.790 0.009 1.00 0.00 C ATOM 285 OD1 ASP A 18 4.452 -6.184 1.170 1.00 0.00 O ATOM 286 OD2 ASP A 18 3.417 -6.115 -0.766 1.00 0.00 O ATOM 0 H ASP A 18 4.505 -3.217 0.968 1.00 0.00 H new ATOM 0 HA ASP A 18 6.743 -4.816 1.263 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.255 -4.311 -1.344 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.345 -5.649 -1.037 1.00 0.00 H new ATOM 292 N THR A 19 7.249 -2.379 -1.002 1.00 0.00 N ATOM 293 CA THR A 19 8.254 -1.563 -1.730 1.00 0.00 C ATOM 294 C THR A 19 9.197 -0.860 -0.750 1.00 0.00 C ATOM 295 O THR A 19 10.416 -0.837 -0.936 1.00 0.00 O ATOM 296 CB THR A 19 7.581 -0.515 -2.670 1.00 0.00 C ATOM 297 OG1 THR A 19 6.613 -1.154 -3.518 1.00 0.00 O ATOM 298 CG2 THR A 19 8.635 0.199 -3.560 1.00 0.00 C ATOM 0 H THR A 19 6.288 -2.112 -1.214 1.00 0.00 H new ATOM 0 HA THR A 19 8.833 -2.247 -2.351 1.00 0.00 H new ATOM 0 HB THR A 19 7.090 0.225 -2.038 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.806 -1.355 -3.000 1.00 0.00 H new ATOM 0 HG21 THR A 19 8.137 0.923 -4.204 1.00 0.00 H new ATOM 0 HG22 THR A 19 9.358 0.714 -2.927 1.00 0.00 H new ATOM 0 HG23 THR A 19 9.152 -0.538 -4.175 1.00 0.00 H new ATOM 306 N VAL A 20 8.653 -0.260 0.331 1.00 0.00 N ATOM 307 CA VAL A 20 9.434 0.372 1.418 1.00 0.00 C ATOM 308 C VAL A 20 10.352 -0.653 2.104 1.00 0.00 C ATOM 309 O VAL A 20 11.556 -0.463 2.310 1.00 0.00 O ATOM 310 CB VAL A 20 8.491 1.128 2.411 1.00 0.00 C ATOM 311 CG1 VAL A 20 9.231 1.445 3.745 1.00 0.00 C ATOM 312 CG2 VAL A 20 8.020 2.483 1.798 1.00 0.00 C ATOM 0 H VAL A 20 7.645 -0.200 0.476 1.00 0.00 H new ATOM 0 HA VAL A 20 10.094 1.127 0.989 1.00 0.00 H new ATOM 0 HB VAL A 20 7.636 0.479 2.600 1.00 0.00 H new ATOM 0 HG11 VAL A 20 8.555 1.971 4.420 1.00 0.00 H new ATOM 0 HG12 VAL A 20 9.557 0.515 4.210 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.099 2.072 3.540 1.00 0.00 H new ATOM 0 HG21 VAL A 20 7.365 2.994 2.504 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.888 3.109 1.590 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.478 2.294 0.871 1.00 0.00 H new ATOM 322 N ASN A 21 9.839 -1.831 2.496 1.00 0.00 N ATOM 323 CA ASN A 21 10.640 -2.835 3.244 1.00 0.00 C ATOM 324 C ASN A 21 11.701 -3.453 2.330 1.00 0.00 C ATOM 325 O ASN A 21 12.817 -3.748 2.761 1.00 0.00 O ATOM 326 CB ASN A 21 9.743 -3.946 3.863 1.00 0.00 C ATOM 327 CG ASN A 21 8.787 -3.418 4.947 1.00 0.00 C ATOM 328 OD1 ASN A 21 8.603 -2.210 5.122 1.00 0.00 O ATOM 329 ND2 ASN A 21 8.115 -4.296 5.743 1.00 0.00 N ATOM 0 H ASN A 21 8.878 -2.118 2.312 1.00 0.00 H new ATOM 0 HA ASN A 21 11.134 -2.318 4.066 1.00 0.00 H new ATOM 0 HB2 ASN A 21 9.160 -4.417 3.071 1.00 0.00 H new ATOM 0 HB3 ASN A 21 10.379 -4.720 4.294 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.479 -3.949 6.461 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.248 -5.300 5.621 1.00 0.00 H new ATOM 336 N LYS A 22 11.382 -3.637 1.022 1.00 0.00 N ATOM 337 CA LYS A 22 12.393 -3.911 -0.014 1.00 0.00 C ATOM 338 C LYS A 22 13.398 -2.757 -0.050 1.00 0.00 C ATOM 339 O LYS A 22 14.499 -2.823 0.506 1.00 0.00 O ATOM 340 CB LYS A 22 11.736 -4.183 -1.404 1.00 0.00 C ATOM 341 CG LYS A 22 10.965 -5.534 -1.425 1.00 0.00 C ATOM 342 CD LYS A 22 10.062 -5.634 -2.685 1.00 0.00 C ATOM 343 CE LYS A 22 9.252 -6.960 -2.683 1.00 0.00 C ATOM 344 NZ LYS A 22 8.363 -7.034 -3.866 1.00 0.00 N ATOM 0 H LYS A 22 10.427 -3.599 0.667 1.00 0.00 H new ATOM 0 HA LYS A 22 12.931 -4.825 0.237 1.00 0.00 H new ATOM 0 HB2 LYS A 22 11.052 -3.370 -1.648 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.507 -4.193 -2.175 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.673 -6.362 -1.413 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.355 -5.624 -0.526 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.378 -4.786 -2.716 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.677 -5.580 -3.583 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.935 -7.809 -2.682 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.658 -7.028 -1.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.831 -7.927 -3.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.698 -6.235 -3.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.935 -6.992 -4.733 1.00 0.00 H new ATOM 357 N PHE A 23 13.046 -1.664 -0.761 1.00 0.00 N ATOM 358 CA PHE A 23 13.851 -0.469 -0.924 1.00 0.00 C ATOM 359 C PHE A 23 13.369 0.389 0.238 1.00 0.00 C ATOM 360 O PHE A 23 12.385 1.098 0.012 1.00 0.00 O ATOM 361 CB PHE A 23 13.610 0.167 -2.326 1.00 0.00 C ATOM 362 CG PHE A 23 13.903 -0.861 -3.426 1.00 0.00 C ATOM 363 CD1 PHE A 23 15.189 -0.986 -3.954 1.00 0.00 C ATOM 364 CD2 PHE A 23 12.878 -1.685 -3.900 1.00 0.00 C ATOM 365 CE1 PHE A 23 15.448 -1.925 -4.954 1.00 0.00 C ATOM 366 CE2 PHE A 23 13.136 -2.625 -4.898 1.00 0.00 C ATOM 367 CZ PHE A 23 14.422 -2.744 -5.427 1.00 0.00 C ATOM 0 H PHE A 23 12.153 -1.604 -1.251 1.00 0.00 H new ATOM 0 HA PHE A 23 14.930 -0.624 -0.899 1.00 0.00 H new ATOM 0 HB2 PHE A 23 12.579 0.513 -2.405 1.00 0.00 H new ATOM 0 HB3 PHE A 23 14.250 1.040 -2.453 1.00 0.00 H new ATOM 0 HD1 PHE A 23 15.985 -0.355 -3.588 1.00 0.00 H new ATOM 0 HD2 PHE A 23 11.882 -1.593 -3.492 1.00 0.00 H new ATOM 0 HE1 PHE A 23 16.444 -2.018 -5.362 1.00 0.00 H new ATOM 0 HE2 PHE A 23 12.341 -3.260 -5.261 1.00 0.00 H new ATOM 0 HZ PHE A 23 14.623 -3.469 -6.202 1.00 0.00 H new ATOM 377 N THR A 24 13.966 0.467 1.460 1.00 0.00 N ATOM 378 CA THR A 24 13.590 1.585 2.371 1.00 0.00 C ATOM 379 C THR A 24 14.368 2.783 1.804 1.00 0.00 C ATOM 380 O THR A 24 15.321 3.312 2.386 1.00 0.00 O ATOM 381 CB THR A 24 13.931 1.223 3.856 1.00 0.00 C ATOM 382 OG1 THR A 24 13.336 -0.019 4.266 1.00 0.00 O ATOM 383 CG2 THR A 24 13.470 2.335 4.838 1.00 0.00 C ATOM 0 H THR A 24 14.664 -0.184 1.820 1.00 0.00 H new ATOM 0 HA THR A 24 12.523 1.806 2.406 1.00 0.00 H new ATOM 0 HB THR A 24 15.016 1.126 3.892 1.00 0.00 H new ATOM 0 HG1 THR A 24 12.508 -0.167 3.763 1.00 0.00 H new ATOM 0 HG21 THR A 24 13.724 2.048 5.858 1.00 0.00 H new ATOM 0 HG22 THR A 24 13.971 3.271 4.589 1.00 0.00 H new ATOM 0 HG23 THR A 24 12.391 2.468 4.756 1.00 0.00 H new