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= 1.23 (180deg=0.93) USER MOD Single : A 19 THR OG1 : rot 76:sc= 1.2 USER MOD Single : A 21 ASN : amide:sc= -0.038 K(o=-0.038,f=-1.8!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -24:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 141 N GLY A 10 -6.056 0.344 1.055 1.00 0.00 N ATOM 142 CA GLY A 10 -5.333 -0.673 1.852 1.00 0.00 C ATOM 143 C GLY A 10 -4.502 -1.613 0.978 1.00 0.00 C ATOM 144 O GLY A 10 -3.316 -1.854 1.236 1.00 0.00 O ATOM 0 HA2 GLY A 10 -4.680 -0.173 2.567 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.050 -1.256 2.429 1.00 0.00 H new ATOM 148 N ASP A 11 -5.078 -2.165 -0.109 1.00 0.00 N ATOM 149 CA ASP A 11 -4.295 -2.990 -1.069 1.00 0.00 C ATOM 150 C ASP A 11 -3.095 -2.220 -1.635 1.00 0.00 C ATOM 151 O ASP A 11 -1.968 -2.729 -1.689 1.00 0.00 O ATOM 152 CB ASP A 11 -5.158 -3.572 -2.224 1.00 0.00 C ATOM 153 CG ASP A 11 -6.286 -4.484 -1.720 1.00 0.00 C ATOM 154 OD1 ASP A 11 -6.172 -5.169 -0.709 1.00 0.00 O ATOM 155 OD2 ASP A 11 -7.450 -4.564 -2.388 1.00 0.00 O ATOM 0 H ASP A 11 -6.064 -2.061 -0.347 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.924 -3.836 -0.490 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -5.589 -2.752 -2.799 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.517 -4.135 -2.903 1.00 0.00 H new ATOM 161 N LEU A 12 -3.279 -0.945 -2.050 1.00 0.00 N ATOM 162 CA LEU A 12 -2.126 -0.100 -2.465 1.00 0.00 C ATOM 163 C LEU A 12 -1.100 -0.013 -1.324 1.00 0.00 C ATOM 164 O LEU A 12 0.101 -0.249 -1.518 1.00 0.00 O ATOM 165 CB LEU A 12 -2.529 1.330 -2.933 1.00 0.00 C ATOM 166 CG LEU A 12 -3.515 1.352 -4.143 1.00 0.00 C ATOM 167 CD1 LEU A 12 -3.888 2.822 -4.486 1.00 0.00 C ATOM 168 CD2 LEU A 12 -2.920 0.649 -5.395 1.00 0.00 C ATOM 0 H LEU A 12 -4.188 -0.485 -2.107 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.685 -0.590 -3.333 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.986 1.859 -2.097 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.627 1.880 -3.203 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.409 0.799 -3.853 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.576 2.835 -5.331 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.364 3.287 -3.623 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.985 3.375 -4.745 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.641 0.689 -6.212 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.003 1.156 -5.695 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.698 -0.391 -5.157 1.00 0.00 H new ATOM 180 N VAL A 13 -1.546 0.307 -0.090 1.00 0.00 N ATOM 181 CA VAL A 13 -0.713 0.347 1.139 1.00 0.00 C ATOM 182 C VAL A 13 0.051 -0.965 1.360 1.00 0.00 C ATOM 183 O VAL A 13 1.246 -0.948 1.686 1.00 0.00 O ATOM 184 CB VAL A 13 -1.560 0.792 2.377 1.00 0.00 C ATOM 185 CG1 VAL A 13 -0.898 0.417 3.729 1.00 0.00 C ATOM 186 CG2 VAL A 13 -1.821 2.326 2.330 1.00 0.00 C ATOM 0 H VAL A 13 -2.520 0.552 0.087 1.00 0.00 H new ATOM 0 HA VAL A 13 0.056 1.107 1.002 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.504 0.250 2.318 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.532 0.752 4.550 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.772 -0.664 3.785 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.076 0.900 3.803 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.411 2.621 3.197 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.869 2.857 2.341 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.365 2.575 1.419 1.00 0.00 H new ATOM 196 N LYS A 14 -0.576 -2.147 1.174 1.00 0.00 N ATOM 197 CA LYS A 14 0.152 -3.446 1.240 1.00 0.00 C ATOM 198 C LYS A 14 1.351 -3.417 0.286 1.00 0.00 C ATOM 199 O LYS A 14 2.487 -3.743 0.657 1.00 0.00 O ATOM 200 CB LYS A 14 -0.717 -4.691 0.883 1.00 0.00 C ATOM 201 CG LYS A 14 -1.884 -4.939 1.878 1.00 0.00 C ATOM 202 CD LYS A 14 -2.891 -5.975 1.299 1.00 0.00 C ATOM 203 CE LYS A 14 -4.237 -5.938 2.074 1.00 0.00 C ATOM 204 NZ LYS A 14 -5.252 -6.782 1.402 1.00 0.00 N ATOM 0 H LYS A 14 -1.573 -2.235 0.979 1.00 0.00 H new ATOM 0 HA LYS A 14 0.458 -3.553 2.281 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.126 -4.563 -0.119 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.079 -5.574 0.857 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.488 -5.300 2.827 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.398 -4.000 2.084 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.069 -5.764 0.244 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.462 -6.975 1.356 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.084 -6.288 3.095 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.596 -4.911 2.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.006 -7.021 2.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.658 -6.262 0.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.805 -7.656 1.059 1.00 0.00 H new ATOM 217 N TRP A 15 1.120 -3.008 -0.985 1.00 0.00 N ATOM 218 CA TRP A 15 2.185 -3.012 -2.023 1.00 0.00 C ATOM 219 C TRP A 15 3.250 -1.953 -1.708 1.00 0.00 C ATOM 220 O TRP A 15 4.458 -2.210 -1.808 1.00 0.00 O ATOM 221 CB TRP A 15 1.617 -2.831 -3.463 1.00 0.00 C ATOM 222 CG TRP A 15 0.277 -3.551 -3.683 1.00 0.00 C ATOM 223 CD1 TRP A 15 -0.753 -3.053 -4.419 1.00 0.00 C ATOM 224 CD2 TRP A 15 -0.187 -4.815 -3.155 1.00 0.00 C ATOM 225 NE1 TRP A 15 -1.842 -3.889 -4.357 1.00 0.00 N ATOM 226 CE2 TRP A 15 -1.500 -4.966 -3.580 1.00 0.00 C ATOM 227 CE3 TRP A 15 0.428 -5.803 -2.351 1.00 0.00 C ATOM 228 CZ2 TRP A 15 -2.273 -6.084 -3.201 1.00 0.00 C ATOM 229 CZ3 TRP A 15 -0.331 -6.897 -1.974 1.00 0.00 C ATOM 230 CH2 TRP A 15 -1.676 -7.035 -2.391 1.00 0.00 C ATOM 0 H TRP A 15 0.215 -2.674 -1.316 1.00 0.00 H new ATOM 0 HA TRP A 15 2.655 -3.995 -1.998 1.00 0.00 H new ATOM 0 HB2 TRP A 15 1.487 -1.768 -3.664 1.00 0.00 H new ATOM 0 HB3 TRP A 15 2.345 -3.205 -4.183 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.720 -2.128 -4.975 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -2.744 -3.736 -4.808 1.00 0.00 H new ATOM 0 HE3 TRP A 15 1.458 -5.707 -2.041 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -3.295 -6.194 -3.531 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 0.111 -7.659 -1.350 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -2.246 -7.895 -2.073 1.00 0.00 H new ATOM 241 N ILE A 16 2.836 -0.725 -1.315 1.00 0.00 N ATOM 242 CA ILE A 16 3.740 0.339 -0.803 1.00 0.00 C ATOM 243 C ILE A 16 4.594 -0.173 0.364 1.00 0.00 C ATOM 244 O ILE A 16 5.809 0.043 0.419 1.00 0.00 O ATOM 245 CB ILE A 16 2.957 1.639 -0.424 1.00 0.00 C ATOM 246 CG1 ILE A 16 2.333 2.296 -1.698 1.00 0.00 C ATOM 247 CG2 ILE A 16 3.880 2.659 0.307 1.00 0.00 C ATOM 248 CD1 ILE A 16 1.200 3.302 -1.359 1.00 0.00 C ATOM 0 H ILE A 16 1.857 -0.440 -1.344 1.00 0.00 H new ATOM 0 HA ILE A 16 4.418 0.607 -1.613 1.00 0.00 H new ATOM 0 HB ILE A 16 2.154 1.357 0.257 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.115 2.810 -2.257 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.938 1.515 -2.348 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.308 3.552 0.558 1.00 0.00 H new ATOM 0 HG22 ILE A 16 4.269 2.209 1.220 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.710 2.931 -0.345 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.803 3.728 -2.281 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.402 2.785 -0.825 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.598 4.100 -0.733 1.00 0.00 H new ATOM 260 N ILE A 17 3.991 -0.857 1.359 1.00 0.00 N ATOM 261 CA ILE A 17 4.740 -1.390 2.527 1.00 0.00 C ATOM 262 C ILE A 17 5.684 -2.509 2.085 1.00 0.00 C ATOM 263 O ILE A 17 6.858 -2.528 2.462 1.00 0.00 O ATOM 264 CB ILE A 17 3.800 -1.838 3.694 1.00 0.00 C ATOM 265 CG1 ILE A 17 3.131 -0.586 4.346 1.00 0.00 C ATOM 266 CG2 ILE A 17 4.579 -2.648 4.774 1.00 0.00 C ATOM 267 CD1 ILE A 17 1.987 -0.963 5.326 1.00 0.00 C ATOM 0 H ILE A 17 2.991 -1.055 1.381 1.00 0.00 H new ATOM 0 HA ILE A 17 5.341 -0.576 2.932 1.00 0.00 H new ATOM 0 HB ILE A 17 3.031 -2.488 3.277 1.00 0.00 H new ATOM 0 HG12 ILE A 17 3.887 -0.011 4.880 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.735 0.059 3.562 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.896 -2.944 5.570 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.012 -3.538 4.319 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.374 -2.029 5.190 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.557 -0.055 5.750 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.215 -1.513 4.789 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.385 -1.585 6.128 1.00 0.00 H new ATOM 279 N ASP A 18 5.218 -3.482 1.271 1.00 0.00 N ATOM 280 CA ASP A 18 6.122 -4.516 0.704 1.00 0.00 C ATOM 281 C ASP A 18 7.305 -3.847 -0.006 1.00 0.00 C ATOM 282 O ASP A 18 8.475 -4.042 0.344 1.00 0.00 O ATOM 283 CB ASP A 18 5.379 -5.512 -0.234 1.00 0.00 C ATOM 284 CG ASP A 18 4.231 -6.240 0.483 1.00 0.00 C ATOM 285 OD1 ASP A 18 4.255 -6.474 1.687 1.00 0.00 O ATOM 286 OD2 ASP A 18 3.146 -6.650 -0.195 1.00 0.00 O ATOM 0 H ASP A 18 4.241 -3.576 0.994 1.00 0.00 H new ATOM 0 HA ASP A 18 6.503 -5.113 1.533 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.983 -4.972 -1.094 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.089 -6.245 -0.617 1.00 0.00 H new ATOM 292 N THR A 19 7.013 -2.988 -1.010 1.00 0.00 N ATOM 293 CA THR A 19 8.040 -2.243 -1.784 1.00 0.00 C ATOM 294 C THR A 19 8.954 -1.431 -0.858 1.00 0.00 C ATOM 295 O THR A 19 10.179 -1.442 -0.999 1.00 0.00 O ATOM 296 CB THR A 19 7.391 -1.307 -2.850 1.00 0.00 C ATOM 297 OG1 THR A 19 6.460 -2.043 -3.659 1.00 0.00 O ATOM 298 CG2 THR A 19 8.470 -0.673 -3.772 1.00 0.00 C ATOM 0 H THR A 19 6.058 -2.790 -1.309 1.00 0.00 H new ATOM 0 HA THR A 19 8.644 -2.985 -2.306 1.00 0.00 H new ATOM 0 HB THR A 19 6.870 -0.512 -2.316 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.635 -2.196 -3.152 1.00 0.00 H new ATOM 0 HG21 THR A 19 7.988 -0.026 -4.505 1.00 0.00 H new ATOM 0 HG22 THR A 19 9.164 -0.086 -3.170 1.00 0.00 H new ATOM 0 HG23 THR A 19 9.016 -1.462 -4.289 1.00 0.00 H new ATOM 306 N VAL A 20 8.375 -0.699 0.120 1.00 0.00 N ATOM 307 CA VAL A 20 9.105 0.115 1.122 1.00 0.00 C ATOM 308 C VAL A 20 10.010 -0.765 1.997 1.00 0.00 C ATOM 309 O VAL A 20 11.202 -0.518 2.214 1.00 0.00 O ATOM 310 CB VAL A 20 8.127 1.007 1.955 1.00 0.00 C ATOM 311 CG1 VAL A 20 8.821 1.550 3.239 1.00 0.00 C ATOM 312 CG2 VAL A 20 7.657 2.237 1.119 1.00 0.00 C ATOM 0 H VAL A 20 7.363 -0.656 0.239 1.00 0.00 H new ATOM 0 HA VAL A 20 9.763 0.802 0.590 1.00 0.00 H new ATOM 0 HB VAL A 20 7.277 0.381 2.225 1.00 0.00 H new ATOM 0 HG11 VAL A 20 8.118 2.167 3.799 1.00 0.00 H new ATOM 0 HG12 VAL A 20 9.144 0.714 3.859 1.00 0.00 H new ATOM 0 HG13 VAL A 20 9.687 2.150 2.959 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.977 2.845 1.716 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.522 2.835 0.833 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.142 1.892 0.222 1.00 0.00 H new ATOM 322 N ASN A 21 9.495 -1.869 2.560 1.00 0.00 N ATOM 323 CA ASN A 21 10.275 -2.719 3.495 1.00 0.00 C ATOM 324 C ASN A 21 11.344 -3.491 2.721 1.00 0.00 C ATOM 325 O ASN A 21 12.438 -3.737 3.232 1.00 0.00 O ATOM 326 CB ASN A 21 9.362 -3.692 4.297 1.00 0.00 C ATOM 327 CG ASN A 21 8.403 -2.960 5.253 1.00 0.00 C ATOM 328 OD1 ASN A 21 8.094 -1.777 5.086 1.00 0.00 O ATOM 329 ND2 ASN A 21 7.863 -3.619 6.318 1.00 0.00 N ATOM 0 H ASN A 21 8.545 -2.200 2.390 1.00 0.00 H new ATOM 0 HA ASN A 21 10.758 -2.066 4.222 1.00 0.00 H new ATOM 0 HB2 ASN A 21 8.781 -4.296 3.600 1.00 0.00 H new ATOM 0 HB3 ASN A 21 9.985 -4.378 4.870 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.224 -3.133 6.948 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.098 -4.598 6.485 1.00 0.00 H new ATOM 336 N LYS A 22 11.061 -3.871 1.447 1.00 0.00 N ATOM 337 CA LYS A 22 12.103 -4.312 0.505 1.00 0.00 C ATOM 338 C LYS A 22 13.108 -3.170 0.332 1.00 0.00 C ATOM 339 O LYS A 22 14.172 -3.136 0.955 1.00 0.00 O ATOM 340 CB LYS A 22 11.496 -4.809 -0.844 1.00 0.00 C ATOM 341 CG LYS A 22 10.721 -6.146 -0.663 1.00 0.00 C ATOM 342 CD LYS A 22 9.826 -6.444 -1.898 1.00 0.00 C ATOM 343 CE LYS A 22 8.994 -7.737 -1.677 1.00 0.00 C ATOM 344 NZ LYS A 22 8.110 -7.999 -2.836 1.00 0.00 N ATOM 0 H LYS A 22 10.119 -3.878 1.057 1.00 0.00 H new ATOM 0 HA LYS A 22 12.628 -5.178 0.907 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.824 -4.049 -1.244 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.293 -4.946 -1.574 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.428 -6.963 -0.516 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.103 -6.094 0.234 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.157 -5.603 -2.080 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.449 -6.554 -2.786 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.663 -8.584 -1.526 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.395 -7.639 -0.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.564 -8.868 -2.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.458 -7.199 -2.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.687 -8.115 -3.693 1.00 0.00 H new ATOM 357 N PHE A 23 12.808 -2.214 -0.574 1.00 0.00 N ATOM 358 CA PHE A 23 13.623 -1.042 -0.854 1.00 0.00 C ATOM 359 C PHE A 23 13.056 0.008 0.090 1.00 0.00 C ATOM 360 O PHE A 23 12.056 0.606 -0.321 1.00 0.00 O ATOM 361 CB PHE A 23 13.541 -0.647 -2.357 1.00 0.00 C ATOM 362 CG PHE A 23 13.917 -1.856 -3.223 1.00 0.00 C ATOM 363 CD1 PHE A 23 15.257 -2.143 -3.491 1.00 0.00 C ATOM 364 CD2 PHE A 23 12.916 -2.686 -3.735 1.00 0.00 C ATOM 365 CE1 PHE A 23 15.594 -3.249 -4.274 1.00 0.00 C ATOM 366 CE2 PHE A 23 13.251 -3.793 -4.515 1.00 0.00 C ATOM 367 CZ PHE A 23 14.591 -4.074 -4.786 1.00 0.00 C ATOM 0 H PHE A 23 11.961 -2.251 -1.142 1.00 0.00 H new ATOM 0 HA PHE A 23 14.690 -1.192 -0.688 1.00 0.00 H new ATOM 0 HB2 PHE A 23 12.534 -0.310 -2.601 1.00 0.00 H new ATOM 0 HB3 PHE A 23 14.214 0.185 -2.563 1.00 0.00 H new ATOM 0 HD1 PHE A 23 16.034 -1.508 -3.092 1.00 0.00 H new ATOM 0 HD2 PHE A 23 11.879 -2.470 -3.526 1.00 0.00 H new ATOM 0 HE1 PHE A 23 16.631 -3.466 -4.484 1.00 0.00 H new ATOM 0 HE2 PHE A 23 12.474 -4.432 -4.909 1.00 0.00 H new ATOM 0 HZ PHE A 23 14.852 -4.929 -5.392 1.00 0.00 H new ATOM 377 N THR A 24 13.585 0.366 1.291 1.00 0.00 N ATOM 378 CA THR A 24 13.113 1.628 1.925 1.00 0.00 C ATOM 379 C THR A 24 13.881 2.701 1.137 1.00 0.00 C ATOM 380 O THR A 24 14.856 3.297 1.601 1.00 0.00 O ATOM 381 CB THR A 24 13.386 1.622 3.467 1.00 0.00 C ATOM 382 OG1 THR A 24 12.748 0.525 4.141 1.00 0.00 O ATOM 383 CG2 THR A 24 12.912 2.944 4.136 1.00 0.00 C ATOM 0 H THR A 24 14.289 -0.158 1.810 1.00 0.00 H new ATOM 0 HA THR A 24 12.037 1.794 1.875 1.00 0.00 H new ATOM 0 HB THR A 24 14.466 1.516 3.567 1.00 0.00 H new ATOM 0 HG1 THR A 24 11.984 0.216 3.611 1.00 0.00 H new ATOM 0 HG21 THR A 24 13.117 2.904 5.206 1.00 0.00 H new ATOM 0 HG22 THR A 24 13.445 3.786 3.695 1.00 0.00 H new ATOM 0 HG23 THR A 24 11.841 3.069 3.976 1.00 0.00 H new