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 77:sc= 1.15 USER MOD Single : A 21 ASN : amide:sc= 1.19 K(o=1.2,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -15:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 141 N GLY A 10 -5.932 0.519 0.808 1.00 0.00 N ATOM 142 CA GLY A 10 -5.097 -0.534 1.444 1.00 0.00 C ATOM 143 C GLY A 10 -4.420 -1.480 0.439 1.00 0.00 C ATOM 144 O GLY A 10 -3.238 -1.829 0.589 1.00 0.00 O ATOM 0 HA2 GLY A 10 -4.330 -0.057 2.054 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.721 -1.121 2.118 1.00 0.00 H new ATOM 148 N ASP A 11 -5.130 -1.917 -0.626 1.00 0.00 N ATOM 149 CA ASP A 11 -4.578 -2.778 -1.711 1.00 0.00 C ATOM 150 C ASP A 11 -3.475 -2.073 -2.513 1.00 0.00 C ATOM 151 O ASP A 11 -2.750 -2.752 -3.246 1.00 0.00 O ATOM 152 CB ASP A 11 -5.661 -3.322 -2.691 1.00 0.00 C ATOM 153 CG ASP A 11 -6.717 -4.203 -2.004 1.00 0.00 C ATOM 154 OD1 ASP A 11 -6.487 -4.813 -0.965 1.00 0.00 O ATOM 155 OD2 ASP A 11 -7.946 -4.335 -2.535 1.00 0.00 O ATOM 0 H ASP A 11 -6.113 -1.682 -0.763 1.00 0.00 H new ATOM 0 HA ASP A 11 -4.148 -3.631 -1.186 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -6.158 -2.481 -3.174 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -5.173 -3.898 -3.477 1.00 0.00 H new ATOM 161 N LEU A 12 -3.318 -0.720 -2.439 1.00 0.00 N ATOM 162 CA LEU A 12 -2.085 -0.015 -2.895 1.00 0.00 C ATOM 163 C LEU A 12 -1.099 0.108 -1.715 1.00 0.00 C ATOM 164 O LEU A 12 0.069 -0.310 -1.774 1.00 0.00 O ATOM 165 CB LEU A 12 -2.419 1.389 -3.484 1.00 0.00 C ATOM 166 CG LEU A 12 -3.344 1.325 -4.740 1.00 0.00 C ATOM 167 CD1 LEU A 12 -3.831 2.754 -5.111 1.00 0.00 C ATOM 168 CD2 LEU A 12 -2.619 0.681 -5.956 1.00 0.00 C ATOM 0 H LEU A 12 -4.033 -0.095 -2.067 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.623 -0.599 -3.691 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.902 1.993 -2.716 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.491 1.895 -3.750 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.200 0.698 -4.492 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.476 2.702 -5.988 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.388 3.177 -4.275 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.971 3.386 -5.330 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.295 0.654 -6.810 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.738 1.271 -6.209 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.315 -0.334 -5.702 1.00 0.00 H new ATOM 180 N VAL A 13 -1.548 0.695 -0.583 1.00 0.00 N ATOM 181 CA VAL A 13 -0.717 1.030 0.608 1.00 0.00 C ATOM 182 C VAL A 13 0.075 -0.173 1.126 1.00 0.00 C ATOM 183 O VAL A 13 1.288 -0.091 1.363 1.00 0.00 O ATOM 184 CB VAL A 13 -1.578 1.692 1.734 1.00 0.00 C ATOM 185 CG1 VAL A 13 -0.949 1.559 3.148 1.00 0.00 C ATOM 186 CG2 VAL A 13 -1.814 3.195 1.407 1.00 0.00 C ATOM 0 H VAL A 13 -2.526 0.959 -0.464 1.00 0.00 H new ATOM 0 HA VAL A 13 0.021 1.764 0.284 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.525 1.153 1.757 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.597 2.039 3.881 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.837 0.504 3.399 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.029 2.040 3.158 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.414 3.649 2.195 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.855 3.708 1.340 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.339 3.282 0.456 1.00 0.00 H new ATOM 196 N LYS A 14 -0.572 -1.341 1.304 1.00 0.00 N ATOM 197 CA LYS A 14 0.144 -2.574 1.719 1.00 0.00 C ATOM 198 C LYS A 14 1.327 -2.889 0.787 1.00 0.00 C ATOM 199 O LYS A 14 2.368 -3.393 1.226 1.00 0.00 O ATOM 200 CB LYS A 14 -0.842 -3.776 1.796 1.00 0.00 C ATOM 201 CG LYS A 14 -0.156 -5.053 2.352 1.00 0.00 C ATOM 202 CD LYS A 14 -1.184 -6.202 2.539 1.00 0.00 C ATOM 203 CE LYS A 14 -0.499 -7.465 3.130 1.00 0.00 C ATOM 204 NZ LYS A 14 -1.479 -8.562 3.305 1.00 0.00 N ATOM 0 H LYS A 14 -1.576 -1.462 1.170 1.00 0.00 H new ATOM 0 HA LYS A 14 0.556 -2.400 2.713 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.687 -3.512 2.432 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.242 -3.982 0.803 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.632 -5.373 1.670 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.320 -4.828 3.306 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.986 -5.874 3.201 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.642 -6.446 1.580 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.304 -7.791 2.470 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.044 -7.222 4.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.000 -9.396 3.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.232 -8.255 3.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.894 -8.807 2.384 1.00 0.00 H new ATOM 217 N TRP A 15 1.234 -2.575 -0.530 1.00 0.00 N ATOM 218 CA TRP A 15 2.266 -2.878 -1.545 1.00 0.00 C ATOM 219 C TRP A 15 3.297 -1.746 -1.587 1.00 0.00 C ATOM 220 O TRP A 15 4.492 -1.997 -1.780 1.00 0.00 O ATOM 221 CB TRP A 15 1.637 -3.124 -2.944 1.00 0.00 C ATOM 222 CG TRP A 15 0.549 -4.206 -2.888 1.00 0.00 C ATOM 223 CD1 TRP A 15 -0.646 -4.122 -2.241 1.00 0.00 C ATOM 224 CD2 TRP A 15 0.556 -5.503 -3.516 1.00 0.00 C ATOM 225 NE1 TRP A 15 -1.412 -5.232 -2.466 1.00 0.00 N ATOM 226 CE2 TRP A 15 -0.669 -6.093 -3.233 1.00 0.00 C ATOM 227 CE3 TRP A 15 1.535 -6.169 -4.288 1.00 0.00 C ATOM 228 CZ2 TRP A 15 -0.984 -7.382 -3.712 1.00 0.00 C ATOM 229 CZ3 TRP A 15 1.225 -7.434 -4.753 1.00 0.00 C ATOM 230 CH2 TRP A 15 -0.026 -8.037 -4.468 1.00 0.00 C ATOM 0 H TRP A 15 0.423 -2.095 -0.920 1.00 0.00 H new ATOM 0 HA TRP A 15 2.771 -3.801 -1.261 1.00 0.00 H new ATOM 0 HB2 TRP A 15 1.209 -2.195 -3.320 1.00 0.00 H new ATOM 0 HB3 TRP A 15 2.415 -3.424 -3.646 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.950 -3.286 -1.629 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -2.361 -5.391 -2.126 1.00 0.00 H new ATOM 0 HE3 TRP A 15 2.487 -5.708 -4.506 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.938 -7.841 -3.497 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 1.950 -7.973 -5.345 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -0.236 -9.026 -4.848 1.00 0.00 H new ATOM 241 N ILE A 16 2.885 -0.469 -1.398 1.00 0.00 N ATOM 242 CA ILE A 16 3.833 0.642 -1.093 1.00 0.00 C ATOM 243 C ILE A 16 4.702 0.274 0.125 1.00 0.00 C ATOM 244 O ILE A 16 5.924 0.476 0.141 1.00 0.00 O ATOM 245 CB ILE A 16 3.100 2.009 -0.885 1.00 0.00 C ATOM 246 CG1 ILE A 16 2.390 2.452 -2.205 1.00 0.00 C ATOM 247 CG2 ILE A 16 4.088 3.114 -0.403 1.00 0.00 C ATOM 248 CD1 ILE A 16 1.473 3.691 -2.020 1.00 0.00 C ATOM 0 H ILE A 16 1.909 -0.179 -1.450 1.00 0.00 H new ATOM 0 HA ILE A 16 4.483 0.774 -1.958 1.00 0.00 H new ATOM 0 HB ILE A 16 2.347 1.871 -0.109 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.145 2.676 -2.958 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.796 1.622 -2.587 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.548 4.051 -0.268 1.00 0.00 H new ATOM 0 HG22 ILE A 16 4.536 2.814 0.544 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.872 3.251 -1.148 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.010 3.947 -2.973 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.697 3.463 -1.289 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.067 4.534 -1.667 1.00 0.00 H new ATOM 260 N ILE A 17 4.071 -0.279 1.195 1.00 0.00 N ATOM 261 CA ILE A 17 4.756 -0.758 2.424 1.00 0.00 C ATOM 262 C ILE A 17 5.669 -1.945 2.095 1.00 0.00 C ATOM 263 O ILE A 17 6.866 -1.949 2.417 1.00 0.00 O ATOM 264 CB ILE A 17 3.738 -1.060 3.574 1.00 0.00 C ATOM 265 CG1 ILE A 17 3.096 0.270 4.084 1.00 0.00 C ATOM 266 CG2 ILE A 17 4.418 -1.806 4.759 1.00 0.00 C ATOM 267 CD1 ILE A 17 1.852 0.029 4.981 1.00 0.00 C ATOM 0 H ILE A 17 3.059 -0.406 1.228 1.00 0.00 H new ATOM 0 HA ILE A 17 5.394 0.040 2.804 1.00 0.00 H new ATOM 0 HB ILE A 17 2.961 -1.709 3.169 1.00 0.00 H new ATOM 0 HG12 ILE A 17 3.840 0.836 4.645 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.809 0.882 3.229 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.681 -1.999 5.539 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.829 -2.752 4.406 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.221 -1.190 5.164 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.447 0.987 5.307 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.094 -0.512 4.414 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.140 -0.558 5.853 1.00 0.00 H new ATOM 279 N ASP A 18 5.144 -3.004 1.445 1.00 0.00 N ATOM 280 CA ASP A 18 5.991 -4.153 1.021 1.00 0.00 C ATOM 281 C ASP A 18 7.191 -3.666 0.200 1.00 0.00 C ATOM 282 O ASP A 18 8.356 -3.924 0.522 1.00 0.00 O ATOM 283 CB ASP A 18 5.217 -5.241 0.220 1.00 0.00 C ATOM 284 CG ASP A 18 4.045 -5.854 0.998 1.00 0.00 C ATOM 285 OD1 ASP A 18 4.020 -5.896 2.224 1.00 0.00 O ATOM 286 OD2 ASP A 18 2.998 -6.386 0.343 1.00 0.00 O ATOM 0 H ASP A 18 4.157 -3.094 1.203 1.00 0.00 H new ATOM 0 HA ASP A 18 6.332 -4.624 1.943 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.840 -4.802 -0.704 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.909 -6.034 -0.063 1.00 0.00 H new ATOM 292 N THR A 19 6.929 -2.909 -0.888 1.00 0.00 N ATOM 293 CA THR A 19 7.973 -2.346 -1.779 1.00 0.00 C ATOM 294 C THR A 19 8.905 -1.401 -1.012 1.00 0.00 C ATOM 295 O THR A 19 10.119 -1.398 -1.224 1.00 0.00 O ATOM 296 CB THR A 19 7.350 -1.637 -3.018 1.00 0.00 C ATOM 297 OG1 THR A 19 6.392 -2.496 -3.658 1.00 0.00 O ATOM 298 CG2 THR A 19 8.437 -1.232 -4.052 1.00 0.00 C ATOM 0 H THR A 19 5.981 -2.668 -1.177 1.00 0.00 H new ATOM 0 HA THR A 19 8.570 -3.180 -2.147 1.00 0.00 H new ATOM 0 HB THR A 19 6.857 -0.734 -2.659 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.558 -2.496 -3.144 1.00 0.00 H new ATOM 0 HG21 THR A 19 7.965 -0.740 -4.902 1.00 0.00 H new ATOM 0 HG22 THR A 19 9.146 -0.548 -3.585 1.00 0.00 H new ATOM 0 HG23 THR A 19 8.963 -2.123 -4.394 1.00 0.00 H new ATOM 306 N VAL A 20 8.379 -0.577 -0.077 1.00 0.00 N ATOM 307 CA VAL A 20 9.184 0.207 0.892 1.00 0.00 C ATOM 308 C VAL A 20 10.129 -0.720 1.676 1.00 0.00 C ATOM 309 O VAL A 20 11.337 -0.502 1.806 1.00 0.00 O ATOM 310 CB VAL A 20 8.279 1.085 1.827 1.00 0.00 C ATOM 311 CG1 VAL A 20 8.977 1.361 3.193 1.00 0.00 C ATOM 312 CG2 VAL A 20 7.968 2.475 1.197 1.00 0.00 C ATOM 0 H VAL A 20 7.374 -0.435 0.028 1.00 0.00 H new ATOM 0 HA VAL A 20 9.805 0.910 0.336 1.00 0.00 H new ATOM 0 HB VAL A 20 7.360 0.516 1.965 1.00 0.00 H new ATOM 0 HG11 VAL A 20 8.325 1.971 3.818 1.00 0.00 H new ATOM 0 HG12 VAL A 20 9.180 0.415 3.695 1.00 0.00 H new ATOM 0 HG13 VAL A 20 9.915 1.890 3.022 1.00 0.00 H new ATOM 0 HG21 VAL A 20 7.339 3.050 1.877 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.900 3.012 1.023 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.446 2.337 0.250 1.00 0.00 H new ATOM 322 N ASN A 21 9.633 -1.835 2.250 1.00 0.00 N ATOM 323 CA ASN A 21 10.472 -2.721 3.102 1.00 0.00 C ATOM 324 C ASN A 21 11.467 -3.506 2.245 1.00 0.00 C ATOM 325 O ASN A 21 12.584 -3.787 2.681 1.00 0.00 O ATOM 326 CB ASN A 21 9.617 -3.674 3.984 1.00 0.00 C ATOM 327 CG ASN A 21 9.019 -2.892 5.163 1.00 0.00 C ATOM 328 OD1 ASN A 21 9.577 -2.898 6.264 1.00 0.00 O ATOM 329 ND2 ASN A 21 7.880 -2.166 5.018 1.00 0.00 N ATOM 0 H ASN A 21 8.667 -2.146 2.145 1.00 0.00 H new ATOM 0 HA ASN A 21 11.031 -2.081 3.784 1.00 0.00 H new ATOM 0 HB2 ASN A 21 8.820 -4.119 3.388 1.00 0.00 H new ATOM 0 HB3 ASN A 21 10.233 -4.493 4.354 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.505 -1.642 5.809 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.400 -2.145 4.118 1.00 0.00 H new ATOM 336 N LYS A 22 11.101 -3.858 0.985 1.00 0.00 N ATOM 337 CA LYS A 22 12.079 -4.312 -0.019 1.00 0.00 C ATOM 338 C LYS A 22 13.102 -3.194 -0.237 1.00 0.00 C ATOM 339 O LYS A 22 14.211 -3.197 0.304 1.00 0.00 O ATOM 340 CB LYS A 22 11.397 -4.768 -1.347 1.00 0.00 C ATOM 341 CG LYS A 22 10.548 -6.057 -1.162 1.00 0.00 C ATOM 342 CD LYS A 22 9.749 -6.379 -2.456 1.00 0.00 C ATOM 343 CE LYS A 22 8.843 -7.625 -2.256 1.00 0.00 C ATOM 344 NZ LYS A 22 8.071 -7.916 -3.487 1.00 0.00 N ATOM 0 H LYS A 22 10.138 -3.834 0.648 1.00 0.00 H new ATOM 0 HA LYS A 22 12.593 -5.199 0.351 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.760 -3.966 -1.719 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.162 -4.945 -2.103 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.199 -6.895 -0.913 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.860 -5.929 -0.326 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.137 -5.521 -2.733 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.440 -6.556 -3.280 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.456 -8.487 -1.993 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.159 -7.454 -1.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.472 -8.752 -3.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.471 -7.099 -3.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.727 -8.101 -4.273 1.00 0.00 H new ATOM 357 N PHE A 23 12.754 -2.212 -1.097 1.00 0.00 N ATOM 358 CA PHE A 23 13.555 -1.055 -1.442 1.00 0.00 C ATOM 359 C PHE A 23 13.100 -0.009 -0.434 1.00 0.00 C ATOM 360 O PHE A 23 12.123 0.674 -0.762 1.00 0.00 O ATOM 361 CB PHE A 23 13.310 -0.653 -2.926 1.00 0.00 C ATOM 362 CG PHE A 23 13.637 -1.840 -3.841 1.00 0.00 C ATOM 363 CD1 PHE A 23 14.942 -2.039 -4.296 1.00 0.00 C ATOM 364 CD2 PHE A 23 12.632 -2.739 -4.207 1.00 0.00 C ATOM 365 CE1 PHE A 23 15.240 -3.131 -5.113 1.00 0.00 C ATOM 366 CE2 PHE A 23 12.929 -3.832 -5.021 1.00 0.00 C ATOM 367 CZ PHE A 23 14.235 -4.028 -5.475 1.00 0.00 C ATOM 0 H PHE A 23 11.858 -2.221 -1.585 1.00 0.00 H new ATOM 0 HA PHE A 23 14.632 -1.212 -1.386 1.00 0.00 H new ATOM 0 HB2 PHE A 23 12.272 -0.349 -3.064 1.00 0.00 H new ATOM 0 HB3 PHE A 23 13.931 0.204 -3.189 1.00 0.00 H new ATOM 0 HD1 PHE A 23 15.722 -1.347 -4.015 1.00 0.00 H new ATOM 0 HD2 PHE A 23 11.621 -2.587 -3.858 1.00 0.00 H new ATOM 0 HE1 PHE A 23 16.250 -3.281 -5.465 1.00 0.00 H new ATOM 0 HE2 PHE A 23 12.150 -4.526 -5.300 1.00 0.00 H new ATOM 0 HZ PHE A 23 14.467 -4.873 -6.106 1.00 0.00 H new ATOM 377 N THR A 24 13.719 0.268 0.745 1.00 0.00 N ATOM 378 CA THR A 24 13.369 1.532 1.455 1.00 0.00 C ATOM 379 C THR A 24 14.155 2.602 0.678 1.00 0.00 C ATOM 380 O THR A 24 15.078 3.249 1.183 1.00 0.00 O ATOM 381 CB THR A 24 13.743 1.429 2.972 1.00 0.00 C ATOM 382 OG1 THR A 24 13.179 0.263 3.596 1.00 0.00 O ATOM 383 CG2 THR A 24 13.275 2.682 3.764 1.00 0.00 C ATOM 0 H THR A 24 14.416 -0.320 1.201 1.00 0.00 H new ATOM 0 HA THR A 24 12.305 1.767 1.468 1.00 0.00 H new ATOM 0 HB THR A 24 14.830 1.358 3.002 1.00 0.00 H new ATOM 0 HG1 THR A 24 12.479 -0.109 3.021 1.00 0.00 H new ATOM 0 HG21 THR A 24 13.552 2.574 4.813 1.00 0.00 H new ATOM 0 HG22 THR A 24 13.752 3.572 3.352 1.00 0.00 H new ATOM 0 HG23 THR A 24 12.192 2.780 3.683 1.00 0.00 H new