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+ 150:sc= 1.2 (180deg=0.752) USER MOD Single : A 19 THR OG1 : rot 80:sc= 1.19 USER MOD Single : A 21 ASN : amide:sc= -0.0131 K(o=-0.013,f=-1.5) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -4:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 139 N GLY A 10 -5.714 -0.136 1.392 1.00 0.00 N ATOM 140 CA GLY A 10 -4.985 -1.255 2.029 1.00 0.00 C ATOM 141 C GLY A 10 -4.151 -2.040 1.013 1.00 0.00 C ATOM 142 O GLY A 10 -2.960 -2.307 1.213 1.00 0.00 O ATOM 0 HA2 GLY A 10 -4.333 -0.866 2.811 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.697 -1.925 2.511 1.00 0.00 H new ATOM 146 N ASP A 11 -4.747 -2.427 -0.134 1.00 0.00 N ATOM 147 CA ASP A 11 -4.000 -3.116 -1.219 1.00 0.00 C ATOM 148 C ASP A 11 -2.829 -2.270 -1.734 1.00 0.00 C ATOM 149 O ASP A 11 -1.707 -2.759 -1.916 1.00 0.00 O ATOM 150 CB ASP A 11 -4.930 -3.552 -2.387 1.00 0.00 C ATOM 151 CG ASP A 11 -6.074 -4.453 -1.900 1.00 0.00 C ATOM 152 OD1 ASP A 11 -5.902 -5.319 -1.047 1.00 0.00 O ATOM 153 OD2 ASP A 11 -7.316 -4.324 -2.397 1.00 0.00 O ATOM 0 H ASP A 11 -5.735 -2.278 -0.337 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.584 -4.022 -0.779 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -5.345 -2.668 -2.871 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.345 -4.082 -3.139 1.00 0.00 H new ATOM 159 N LEU A 12 -3.028 -0.950 -1.956 1.00 0.00 N ATOM 160 CA LEU A 12 -1.896 -0.034 -2.262 1.00 0.00 C ATOM 161 C LEU A 12 -0.849 -0.100 -1.140 1.00 0.00 C ATOM 162 O LEU A 12 0.351 -0.288 -1.387 1.00 0.00 O ATOM 163 CB LEU A 12 -2.341 1.439 -2.508 1.00 0.00 C ATOM 164 CG LEU A 12 -3.308 1.616 -3.720 1.00 0.00 C ATOM 165 CD1 LEU A 12 -3.797 3.090 -3.792 1.00 0.00 C ATOM 166 CD2 LEU A 12 -2.635 1.216 -5.064 1.00 0.00 C ATOM 0 H LEU A 12 -3.942 -0.498 -1.931 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.457 -0.379 -3.198 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.829 1.815 -1.609 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.455 2.053 -2.670 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.158 0.951 -3.566 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.472 3.208 -4.640 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.323 3.344 -2.872 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.940 3.752 -3.915 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.343 1.355 -5.881 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.759 1.842 -5.233 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.330 0.170 -5.021 1.00 0.00 H new ATOM 178 N VAL A 13 -1.275 0.026 0.135 1.00 0.00 N ATOM 179 CA VAL A 13 -0.411 -0.109 1.336 1.00 0.00 C ATOM 180 C VAL A 13 0.374 -1.428 1.341 1.00 0.00 C ATOM 181 O VAL A 13 1.570 -1.441 1.661 1.00 0.00 O ATOM 182 CB VAL A 13 -1.217 0.148 2.651 1.00 0.00 C ATOM 183 CG1 VAL A 13 -0.533 -0.451 3.908 1.00 0.00 C ATOM 184 CG2 VAL A 13 -1.442 1.675 2.856 1.00 0.00 C ATOM 0 H VAL A 13 -2.247 0.228 0.367 1.00 0.00 H new ATOM 0 HA VAL A 13 0.347 0.673 1.290 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.174 -0.359 2.532 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.140 -0.240 4.788 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.431 -1.530 3.788 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.454 -0.005 4.032 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.004 1.840 3.775 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.478 2.179 2.925 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.002 2.077 2.011 1.00 0.00 H new ATOM 194 N LYS A 14 -0.228 -2.579 0.970 1.00 0.00 N ATOM 195 CA LYS A 14 0.541 -3.848 0.806 1.00 0.00 C ATOM 196 C LYS A 14 1.731 -3.622 -0.135 1.00 0.00 C ATOM 197 O LYS A 14 2.877 -3.993 0.158 1.00 0.00 O ATOM 198 CB LYS A 14 -0.288 -5.041 0.240 1.00 0.00 C ATOM 199 CG LYS A 14 -1.458 -5.483 1.160 1.00 0.00 C ATOM 200 CD LYS A 14 -2.405 -6.460 0.406 1.00 0.00 C ATOM 201 CE LYS A 14 -3.721 -6.679 1.203 1.00 0.00 C ATOM 202 NZ LYS A 14 -4.710 -7.417 0.384 1.00 0.00 N ATOM 0 H LYS A 14 -1.226 -2.664 0.780 1.00 0.00 H new ATOM 0 HA LYS A 14 0.856 -4.118 1.814 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.689 -4.762 -0.734 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.377 -5.890 0.080 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.063 -5.967 2.053 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.018 -4.609 1.492 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.635 -6.061 -0.582 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.903 -7.416 0.255 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.511 -7.234 2.117 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.135 -5.716 1.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.322 -7.983 1.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.291 -6.741 -0.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.212 -8.046 -0.278 1.00 0.00 H new ATOM 215 N TRP A 15 1.480 -2.989 -1.306 1.00 0.00 N ATOM 216 CA TRP A 15 2.527 -2.774 -2.338 1.00 0.00 C ATOM 217 C TRP A 15 3.560 -1.749 -1.850 1.00 0.00 C ATOM 218 O TRP A 15 4.772 -1.937 -2.021 1.00 0.00 O ATOM 219 CB TRP A 15 1.932 -2.363 -3.718 1.00 0.00 C ATOM 220 CG TRP A 15 0.605 -3.068 -4.048 1.00 0.00 C ATOM 221 CD1 TRP A 15 -0.437 -2.476 -4.690 1.00 0.00 C ATOM 222 CD2 TRP A 15 0.166 -4.411 -3.735 1.00 0.00 C ATOM 223 NE1 TRP A 15 -1.511 -3.330 -4.766 1.00 0.00 N ATOM 224 CE2 TRP A 15 -1.146 -4.514 -4.180 1.00 0.00 C ATOM 225 CE3 TRP A 15 0.799 -5.506 -3.104 1.00 0.00 C ATOM 226 CZ2 TRP A 15 -1.897 -5.693 -3.993 1.00 0.00 C ATOM 227 CZ3 TRP A 15 0.062 -6.662 -2.915 1.00 0.00 C ATOM 228 CH2 TRP A 15 -1.282 -6.755 -3.352 1.00 0.00 C ATOM 0 H TRP A 15 0.564 -2.619 -1.561 1.00 0.00 H new ATOM 0 HA TRP A 15 3.029 -3.729 -2.492 1.00 0.00 H new ATOM 0 HB2 TRP A 15 1.774 -1.285 -3.730 1.00 0.00 H new ATOM 0 HB3 TRP A 15 2.658 -2.588 -4.499 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.423 -1.471 -5.086 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -2.418 -3.120 -5.184 1.00 0.00 H new ATOM 0 HE3 TRP A 15 1.827 -5.442 -2.779 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -2.918 -5.765 -4.338 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 0.520 -7.509 -2.425 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -1.835 -7.667 -3.183 1.00 0.00 H new ATOM 239 N ILE A 16 3.118 -0.629 -1.231 1.00 0.00 N ATOM 240 CA ILE A 16 4.005 0.342 -0.531 1.00 0.00 C ATOM 241 C ILE A 16 4.883 -0.357 0.515 1.00 0.00 C ATOM 242 O ILE A 16 6.090 -0.113 0.623 1.00 0.00 O ATOM 243 CB ILE A 16 3.205 1.533 0.090 1.00 0.00 C ATOM 244 CG1 ILE A 16 2.537 2.390 -1.034 1.00 0.00 C ATOM 245 CG2 ILE A 16 4.125 2.427 0.974 1.00 0.00 C ATOM 246 CD1 ILE A 16 1.424 3.329 -0.497 1.00 0.00 C ATOM 0 H ILE A 16 2.132 -0.369 -1.201 1.00 0.00 H new ATOM 0 HA ILE A 16 4.666 0.769 -1.285 1.00 0.00 H new ATOM 0 HB ILE A 16 2.424 1.116 0.725 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.301 2.988 -1.531 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.113 1.726 -1.787 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.542 3.247 1.393 1.00 0.00 H new ATOM 0 HG22 ILE A 16 4.544 1.829 1.784 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.934 2.831 0.365 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.998 3.898 -1.323 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.642 2.734 -0.025 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.849 4.016 0.235 1.00 0.00 H new ATOM 258 N ILE A 17 4.308 -1.246 1.353 1.00 0.00 N ATOM 259 CA ILE A 17 5.085 -1.978 2.386 1.00 0.00 C ATOM 260 C ILE A 17 6.066 -2.944 1.720 1.00 0.00 C ATOM 261 O ILE A 17 7.243 -2.994 2.083 1.00 0.00 O ATOM 262 CB ILE A 17 4.175 -2.690 3.440 1.00 0.00 C ATOM 263 CG1 ILE A 17 3.459 -1.625 4.330 1.00 0.00 C ATOM 264 CG2 ILE A 17 5.005 -3.658 4.335 1.00 0.00 C ATOM 265 CD1 ILE A 17 2.313 -2.234 5.182 1.00 0.00 C ATOM 0 H ILE A 17 3.314 -1.476 1.338 1.00 0.00 H new ATOM 0 HA ILE A 17 5.658 -1.243 2.951 1.00 0.00 H new ATOM 0 HB ILE A 17 3.429 -3.277 2.905 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.190 -1.158 4.991 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.055 -0.837 3.694 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.347 -4.139 5.058 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.475 -4.418 3.711 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.775 -3.095 4.863 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.849 -1.451 5.781 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.566 -2.677 4.523 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.718 -3.003 5.840 1.00 0.00 H new ATOM 277 N ASP A 18 5.632 -3.749 0.726 1.00 0.00 N ATOM 278 CA ASP A 18 6.577 -4.596 -0.050 1.00 0.00 C ATOM 279 C ASP A 18 7.718 -3.745 -0.626 1.00 0.00 C ATOM 280 O ASP A 18 8.905 -3.959 -0.348 1.00 0.00 O ATOM 281 CB ASP A 18 5.861 -5.422 -1.158 1.00 0.00 C ATOM 282 CG ASP A 18 4.761 -6.328 -0.585 1.00 0.00 C ATOM 283 OD1 ASP A 18 4.811 -6.784 0.554 1.00 0.00 O ATOM 284 OD2 ASP A 18 3.689 -6.659 -1.323 1.00 0.00 O ATOM 0 H ASP A 18 4.656 -3.833 0.443 1.00 0.00 H new ATOM 0 HA ASP A 18 7.008 -5.321 0.641 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.425 -4.743 -1.891 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.594 -6.032 -1.685 1.00 0.00 H new ATOM 290 N THR A 19 7.370 -2.714 -1.429 1.00 0.00 N ATOM 291 CA THR A 19 8.340 -1.779 -2.058 1.00 0.00 C ATOM 292 C THR A 19 9.232 -1.101 -1.010 1.00 0.00 C ATOM 293 O THR A 19 10.439 -0.938 -1.203 1.00 0.00 O ATOM 294 CB THR A 19 7.616 -0.697 -2.918 1.00 0.00 C ATOM 295 OG1 THR A 19 6.708 -1.322 -3.841 1.00 0.00 O ATOM 296 CG2 THR A 19 8.632 0.162 -3.720 1.00 0.00 C ATOM 0 H THR A 19 6.400 -2.503 -1.663 1.00 0.00 H new ATOM 0 HA THR A 19 8.972 -2.378 -2.714 1.00 0.00 H new ATOM 0 HB THR A 19 7.068 -0.049 -2.234 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.878 -1.556 -3.376 1.00 0.00 H new ATOM 0 HG21 THR A 19 8.095 0.906 -4.308 1.00 0.00 H new ATOM 0 HG22 THR A 19 9.308 0.665 -3.029 1.00 0.00 H new ATOM 0 HG23 THR A 19 9.207 -0.482 -4.386 1.00 0.00 H new ATOM 304 N VAL A 20 8.663 -0.679 0.140 1.00 0.00 N ATOM 305 CA VAL A 20 9.399 -0.097 1.286 1.00 0.00 C ATOM 306 C VAL A 20 10.365 -1.134 1.883 1.00 0.00 C ATOM 307 O VAL A 20 11.579 -0.948 2.037 1.00 0.00 O ATOM 308 CB VAL A 20 8.409 0.518 2.330 1.00 0.00 C ATOM 309 CG1 VAL A 20 9.116 0.752 3.697 1.00 0.00 C ATOM 310 CG2 VAL A 20 7.876 1.899 1.837 1.00 0.00 C ATOM 0 H VAL A 20 7.657 -0.734 0.302 1.00 0.00 H new ATOM 0 HA VAL A 20 10.016 0.732 0.940 1.00 0.00 H new ATOM 0 HB VAL A 20 7.588 -0.190 2.446 1.00 0.00 H new ATOM 0 HG11 VAL A 20 8.406 1.180 4.405 1.00 0.00 H new ATOM 0 HG12 VAL A 20 9.485 -0.198 4.083 1.00 0.00 H new ATOM 0 HG13 VAL A 20 9.952 1.438 3.562 1.00 0.00 H new ATOM 0 HG21 VAL A 20 7.189 2.309 2.577 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.713 2.584 1.699 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.353 1.770 0.889 1.00 0.00 H new ATOM 320 N ASN A 21 9.877 -2.331 2.244 1.00 0.00 N ATOM 321 CA ASN A 21 10.707 -3.369 2.906 1.00 0.00 C ATOM 322 C ASN A 21 11.824 -3.815 1.961 1.00 0.00 C ATOM 323 O ASN A 21 12.943 -4.103 2.389 1.00 0.00 O ATOM 324 CB ASN A 21 9.855 -4.583 3.375 1.00 0.00 C ATOM 325 CG ASN A 21 8.853 -4.220 4.485 1.00 0.00 C ATOM 326 OD1 ASN A 21 8.565 -3.049 4.746 1.00 0.00 O ATOM 327 ND2 ASN A 21 8.252 -5.206 5.209 1.00 0.00 N ATOM 0 H ASN A 21 8.908 -2.612 2.091 1.00 0.00 H new ATOM 0 HA ASN A 21 11.149 -2.931 3.801 1.00 0.00 H new ATOM 0 HB2 ASN A 21 9.312 -4.990 2.522 1.00 0.00 H new ATOM 0 HB3 ASN A 21 10.519 -5.369 3.735 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.585 -4.966 5.943 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.469 -6.184 5.017 1.00 0.00 H new ATOM 334 N LYS A 22 11.548 -3.847 0.630 1.00 0.00 N ATOM 335 CA LYS A 22 12.603 -3.929 -0.392 1.00 0.00 C ATOM 336 C LYS A 22 13.507 -2.698 -0.272 1.00 0.00 C ATOM 337 O LYS A 22 14.580 -2.725 0.337 1.00 0.00 O ATOM 338 CB LYS A 22 12.007 -4.111 -1.822 1.00 0.00 C ATOM 339 CG LYS A 22 11.331 -5.502 -1.996 1.00 0.00 C ATOM 340 CD LYS A 22 10.473 -5.541 -3.290 1.00 0.00 C ATOM 341 CE LYS A 22 9.735 -6.902 -3.424 1.00 0.00 C ATOM 342 NZ LYS A 22 8.895 -6.927 -4.643 1.00 0.00 N ATOM 0 H LYS A 22 10.602 -3.817 0.249 1.00 0.00 H new ATOM 0 HA LYS A 22 13.212 -4.817 -0.220 1.00 0.00 H new ATOM 0 HB2 LYS A 22 11.276 -3.326 -2.013 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.799 -3.997 -2.563 1.00 0.00 H new ATOM 0 HG2 LYS A 22 12.094 -6.279 -2.037 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.703 -5.717 -1.131 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.746 -4.729 -3.274 1.00 0.00 H new ATOM 0 HD3 LYS A 22 11.111 -5.381 -4.159 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.462 -7.713 -3.461 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.113 -7.072 -2.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.411 -7.845 -4.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.188 -6.166 -4.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.495 -6.787 -5.481 1.00 0.00 H new ATOM 355 N PHE A 23 13.102 -1.579 -0.914 1.00 0.00 N ATOM 356 CA PHE A 23 13.849 -0.329 -0.978 1.00 0.00 C ATOM 357 C PHE A 23 13.299 0.425 0.224 1.00 0.00 C ATOM 358 O PHE A 23 12.259 1.056 0.007 1.00 0.00 O ATOM 359 CB PHE A 23 13.627 0.388 -2.342 1.00 0.00 C ATOM 360 CG PHE A 23 14.063 -0.542 -3.482 1.00 0.00 C ATOM 361 CD1 PHE A 23 15.390 -0.548 -3.918 1.00 0.00 C ATOM 362 CD2 PHE A 23 13.135 -1.401 -4.077 1.00 0.00 C ATOM 363 CE1 PHE A 23 15.786 -1.409 -4.943 1.00 0.00 C ATOM 364 CE2 PHE A 23 13.531 -2.264 -5.099 1.00 0.00 C ATOM 365 CZ PHE A 23 14.858 -2.268 -5.533 1.00 0.00 C ATOM 0 H PHE A 23 12.215 -1.533 -1.415 1.00 0.00 H new ATOM 0 HA PHE A 23 14.933 -0.434 -0.933 1.00 0.00 H new ATOM 0 HB2 PHE A 23 12.577 0.656 -2.458 1.00 0.00 H new ATOM 0 HB3 PHE A 23 14.199 1.316 -2.375 1.00 0.00 H new ATOM 0 HD1 PHE A 23 16.111 0.114 -3.462 1.00 0.00 H new ATOM 0 HD2 PHE A 23 12.108 -1.397 -3.744 1.00 0.00 H new ATOM 0 HE1 PHE A 23 16.812 -1.410 -5.280 1.00 0.00 H new ATOM 0 HE2 PHE A 23 12.812 -2.929 -5.554 1.00 0.00 H new ATOM 0 HZ PHE A 23 15.166 -2.935 -6.324 1.00 0.00 H new ATOM 375 N THR A 24 13.842 0.433 1.470 1.00 0.00 N ATOM 376 CA THR A 24 13.260 1.312 2.524 1.00 0.00 C ATOM 377 C THR A 24 13.808 2.704 2.194 1.00 0.00 C ATOM 378 O THR A 24 14.707 3.244 2.838 1.00 0.00 O ATOM 379 CB THR A 24 13.625 0.788 3.953 1.00 0.00 C ATOM 380 OG1 THR A 24 13.221 -0.578 4.149 1.00 0.00 O ATOM 381 CG2 THR A 24 12.981 1.659 5.068 1.00 0.00 C ATOM 0 H THR A 24 14.642 -0.128 1.762 1.00 0.00 H new ATOM 0 HA THR A 24 12.170 1.330 2.535 1.00 0.00 H new ATOM 0 HB THR A 24 14.711 0.852 4.022 1.00 0.00 H new ATOM 0 HG1 THR A 24 12.739 -0.894 3.356 1.00 0.00 H new ATOM 0 HG21 THR A 24 13.258 1.263 6.045 1.00 0.00 H new ATOM 0 HG22 THR A 24 13.336 2.686 4.979 1.00 0.00 H new ATOM 0 HG23 THR A 24 11.896 1.640 4.963 1.00 0.00 H new