USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, 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 NoAdj-H: A 23 PHE H : A 23 PHE N : A 22 LYS O :(H bumps) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 80:sc= 1.22 USER MOD Single : A 21 ASN : amide:sc= -0.0407 X(o=-0.041,f=-0.18) USER MOD Single : A 22 LYS NZ :NH3+ 140:sc= 1.17 (180deg=0.192) USER MOD Single : A 24 THR OG1 : rot -20:sc= 1.32 USER MOD ----------------------------------------------------------------- ATOM 141 N GLY A 10 -6.179 0.540 1.146 1.00 0.00 N ATOM 142 CA GLY A 10 -5.380 -0.416 1.948 1.00 0.00 C ATOM 143 C GLY A 10 -4.538 -1.376 1.100 1.00 0.00 C ATOM 144 O GLY A 10 -3.397 -1.699 1.457 1.00 0.00 O ATOM 0 HA2 GLY A 10 -4.720 0.142 2.612 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.052 -0.997 2.580 1.00 0.00 H new ATOM 148 N ASP A 11 -5.042 -1.862 -0.056 1.00 0.00 N ATOM 149 CA ASP A 11 -4.214 -2.654 -1.009 1.00 0.00 C ATOM 150 C ASP A 11 -3.066 -1.815 -1.587 1.00 0.00 C ATOM 151 O ASP A 11 -1.925 -2.284 -1.691 1.00 0.00 O ATOM 152 CB ASP A 11 -5.039 -3.286 -2.169 1.00 0.00 C ATOM 153 CG ASP A 11 -6.171 -4.197 -1.673 1.00 0.00 C ATOM 154 OD1 ASP A 11 -6.084 -4.837 -0.630 1.00 0.00 O ATOM 155 OD2 ASP A 11 -7.309 -4.324 -2.379 1.00 0.00 O ATOM 0 H ASP A 11 -6.008 -1.725 -0.355 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.802 -3.474 -0.421 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -5.463 -2.490 -2.782 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.372 -3.861 -2.811 1.00 0.00 H new ATOM 161 N LEU A 12 -3.325 -0.541 -1.972 1.00 0.00 N ATOM 162 CA LEU A 12 -2.241 0.382 -2.415 1.00 0.00 C ATOM 163 C LEU A 12 -1.202 0.541 -1.293 1.00 0.00 C ATOM 164 O LEU A 12 0.005 0.348 -1.486 1.00 0.00 O ATOM 165 CB LEU A 12 -2.730 1.797 -2.859 1.00 0.00 C ATOM 166 CG LEU A 12 -3.849 1.805 -3.945 1.00 0.00 C ATOM 167 CD1 LEU A 12 -4.133 3.263 -4.403 1.00 0.00 C ATOM 168 CD2 LEU A 12 -3.487 0.916 -5.164 1.00 0.00 C ATOM 0 H LEU A 12 -4.259 -0.130 -1.986 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.807 -0.083 -3.300 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.095 2.329 -1.981 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.875 2.356 -3.238 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.748 1.384 -3.496 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.916 3.260 -5.162 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.458 3.856 -3.548 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.224 3.697 -4.821 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.296 0.953 -5.894 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.568 1.283 -5.622 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.343 -0.113 -4.834 1.00 0.00 H new ATOM 180 N VAL A 13 -1.662 0.886 -0.069 1.00 0.00 N ATOM 181 CA VAL A 13 -0.829 0.996 1.154 1.00 0.00 C ATOM 182 C VAL A 13 -0.029 -0.290 1.383 1.00 0.00 C ATOM 183 O VAL A 13 1.184 -0.259 1.630 1.00 0.00 O ATOM 184 CB VAL A 13 -1.712 1.378 2.386 1.00 0.00 C ATOM 185 CG1 VAL A 13 -1.013 1.087 3.741 1.00 0.00 C ATOM 186 CG2 VAL A 13 -2.113 2.880 2.319 1.00 0.00 C ATOM 0 H VAL A 13 -2.644 1.101 0.102 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.104 1.799 1.018 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.602 0.751 2.337 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.674 1.372 4.560 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.786 0.023 3.812 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.088 1.661 3.804 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.728 3.131 3.183 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.214 3.497 2.321 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.678 3.065 1.406 1.00 0.00 H new ATOM 196 N LYS A 14 -0.673 -1.472 1.292 1.00 0.00 N ATOM 197 CA LYS A 14 0.033 -2.769 1.401 1.00 0.00 C ATOM 198 C LYS A 14 1.161 -2.840 0.371 1.00 0.00 C ATOM 199 O LYS A 14 2.306 -3.170 0.699 1.00 0.00 O ATOM 200 CB LYS A 14 -0.920 -3.993 1.262 1.00 0.00 C ATOM 201 CG LYS A 14 -0.145 -5.336 1.380 1.00 0.00 C ATOM 202 CD LYS A 14 -1.112 -6.547 1.288 1.00 0.00 C ATOM 203 CE LYS A 14 -0.326 -7.884 1.396 1.00 0.00 C ATOM 204 NZ LYS A 14 -1.242 -9.043 1.292 1.00 0.00 N ATOM 0 H LYS A 14 -1.679 -1.557 1.144 1.00 0.00 H new ATOM 0 HA LYS A 14 0.454 -2.821 2.405 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.688 -3.946 2.034 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.431 -3.950 0.300 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.600 -5.400 0.587 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.393 -5.367 2.327 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.853 -6.489 2.085 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.656 -6.514 0.344 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.423 -7.935 0.606 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.208 -7.921 2.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.696 -9.925 1.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.941 -9.003 2.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.733 -9.016 0.376 1.00 0.00 H new ATOM 217 N TRP A 15 0.869 -2.515 -0.910 1.00 0.00 N ATOM 218 CA TRP A 15 1.909 -2.562 -1.970 1.00 0.00 C ATOM 219 C TRP A 15 3.044 -1.581 -1.655 1.00 0.00 C ATOM 220 O TRP A 15 4.227 -1.928 -1.753 1.00 0.00 O ATOM 221 CB TRP A 15 1.368 -2.306 -3.406 1.00 0.00 C ATOM 222 CG TRP A 15 0.078 -3.083 -3.693 1.00 0.00 C ATOM 223 CD1 TRP A 15 -0.387 -4.200 -3.069 1.00 0.00 C ATOM 224 CD2 TRP A 15 -0.908 -2.734 -4.684 1.00 0.00 C ATOM 225 NE1 TRP A 15 -1.632 -4.524 -3.549 1.00 0.00 N ATOM 226 CE2 TRP A 15 -1.944 -3.646 -4.556 1.00 0.00 C ATOM 227 CE3 TRP A 15 -0.935 -1.710 -5.656 1.00 0.00 C ATOM 228 CZ2 TRP A 15 -3.076 -3.579 -5.395 1.00 0.00 C ATOM 229 CZ3 TRP A 15 -2.038 -1.657 -6.490 1.00 0.00 C ATOM 230 CH2 TRP A 15 -3.104 -2.581 -6.356 1.00 0.00 C ATOM 0 H TRP A 15 -0.054 -2.224 -1.232 1.00 0.00 H new ATOM 0 HA TRP A 15 2.285 -3.585 -1.965 1.00 0.00 H new ATOM 0 HB2 TRP A 15 1.183 -1.240 -3.537 1.00 0.00 H new ATOM 0 HB3 TRP A 15 2.129 -2.589 -4.134 1.00 0.00 H new ATOM 0 HD1 TRP A 15 0.145 -4.751 -2.308 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -2.223 -5.286 -3.215 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -0.128 -0.998 -5.745 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -3.891 -4.280 -5.292 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -2.087 -0.898 -7.257 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -3.955 -2.506 -7.016 1.00 0.00 H new ATOM 241 N ILE A 16 2.719 -0.323 -1.274 1.00 0.00 N ATOM 242 CA ILE A 16 3.710 0.685 -0.802 1.00 0.00 C ATOM 243 C ILE A 16 4.562 0.140 0.354 1.00 0.00 C ATOM 244 O ILE A 16 5.792 0.273 0.388 1.00 0.00 O ATOM 245 CB ILE A 16 3.027 2.043 -0.434 1.00 0.00 C ATOM 246 CG1 ILE A 16 2.438 2.722 -1.713 1.00 0.00 C ATOM 247 CG2 ILE A 16 4.032 3.003 0.270 1.00 0.00 C ATOM 248 CD1 ILE A 16 1.401 3.828 -1.381 1.00 0.00 C ATOM 0 H ILE A 16 1.761 0.027 -1.284 1.00 0.00 H new ATOM 0 HA ILE A 16 4.387 0.887 -1.632 1.00 0.00 H new ATOM 0 HB ILE A 16 2.213 1.833 0.260 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.251 3.155 -2.296 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.966 1.963 -2.338 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.530 3.939 0.515 1.00 0.00 H new ATOM 0 HG22 ILE A 16 4.399 2.538 1.185 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.871 3.204 -0.396 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.026 4.265 -2.307 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.572 3.394 -0.822 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.876 4.604 -0.781 1.00 0.00 H new ATOM 260 N ILE A 17 3.935 -0.481 1.375 1.00 0.00 N ATOM 261 CA ILE A 17 4.659 -1.002 2.563 1.00 0.00 C ATOM 262 C ILE A 17 5.526 -2.205 2.182 1.00 0.00 C ATOM 263 O ILE A 17 6.696 -2.294 2.578 1.00 0.00 O ATOM 264 CB ILE A 17 3.679 -1.301 3.744 1.00 0.00 C ATOM 265 CG1 ILE A 17 3.114 0.040 4.315 1.00 0.00 C ATOM 266 CG2 ILE A 17 4.384 -2.106 4.871 1.00 0.00 C ATOM 267 CD1 ILE A 17 1.963 -0.179 5.333 1.00 0.00 C ATOM 0 H ILE A 17 2.927 -0.636 1.404 1.00 0.00 H new ATOM 0 HA ILE A 17 5.336 -0.228 2.925 1.00 0.00 H new ATOM 0 HB ILE A 17 2.858 -1.907 3.361 1.00 0.00 H new ATOM 0 HG12 ILE A 17 3.920 0.593 4.798 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.753 0.657 3.492 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.677 -2.298 5.678 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.744 -3.054 4.471 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.226 -1.531 5.256 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.610 0.786 5.696 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.142 -0.706 4.846 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.327 -0.771 6.172 1.00 0.00 H new ATOM 279 N ASP A 18 5.008 -3.165 1.387 1.00 0.00 N ATOM 280 CA ASP A 18 5.852 -4.232 0.794 1.00 0.00 C ATOM 281 C ASP A 18 7.026 -3.584 0.052 1.00 0.00 C ATOM 282 O ASP A 18 8.188 -3.735 0.439 1.00 0.00 O ATOM 283 CB ASP A 18 5.061 -5.202 -0.132 1.00 0.00 C ATOM 284 CG ASP A 18 4.152 -6.144 0.670 1.00 0.00 C ATOM 285 OD1 ASP A 18 3.479 -5.750 1.615 1.00 0.00 O ATOM 286 OD2 ASP A 18 4.072 -7.451 0.357 1.00 0.00 O ATOM 0 H ASP A 18 4.020 -3.226 1.141 1.00 0.00 H new ATOM 0 HA ASP A 18 6.224 -4.854 1.608 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.458 -4.624 -0.832 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.761 -5.791 -0.725 1.00 0.00 H new ATOM 292 N THR A 19 6.743 -2.797 -1.008 1.00 0.00 N ATOM 293 CA THR A 19 7.761 -2.077 -1.826 1.00 0.00 C ATOM 294 C THR A 19 8.754 -1.272 -0.972 1.00 0.00 C ATOM 295 O THR A 19 9.940 -1.184 -1.296 1.00 0.00 O ATOM 296 CB THR A 19 7.064 -1.138 -2.859 1.00 0.00 C ATOM 297 OG1 THR A 19 6.141 -1.887 -3.666 1.00 0.00 O ATOM 298 CG2 THR A 19 8.086 -0.439 -3.794 1.00 0.00 C ATOM 0 H THR A 19 5.788 -2.637 -1.330 1.00 0.00 H new ATOM 0 HA THR A 19 8.335 -2.840 -2.351 1.00 0.00 H new ATOM 0 HB THR A 19 6.538 -0.373 -2.288 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.310 -2.028 -3.167 1.00 0.00 H new ATOM 0 HG21 THR A 19 7.556 0.204 -4.496 1.00 0.00 H new ATOM 0 HG22 THR A 19 8.772 0.162 -3.198 1.00 0.00 H new ATOM 0 HG23 THR A 19 8.649 -1.192 -4.346 1.00 0.00 H new ATOM 306 N VAL A 20 8.288 -0.649 0.141 1.00 0.00 N ATOM 307 CA VAL A 20 9.102 0.129 1.106 1.00 0.00 C ATOM 308 C VAL A 20 9.900 -0.776 2.065 1.00 0.00 C ATOM 309 O VAL A 20 11.076 -0.560 2.378 1.00 0.00 O ATOM 310 CB VAL A 20 8.194 1.168 1.844 1.00 0.00 C ATOM 311 CG1 VAL A 20 8.929 1.770 3.076 1.00 0.00 C ATOM 312 CG2 VAL A 20 7.823 2.349 0.894 1.00 0.00 C ATOM 0 H VAL A 20 7.301 -0.677 0.398 1.00 0.00 H new ATOM 0 HA VAL A 20 9.861 0.685 0.556 1.00 0.00 H new ATOM 0 HB VAL A 20 7.296 0.639 2.162 1.00 0.00 H new ATOM 0 HG11 VAL A 20 8.278 2.489 3.572 1.00 0.00 H new ATOM 0 HG12 VAL A 20 9.186 0.972 3.772 1.00 0.00 H new ATOM 0 HG13 VAL A 20 9.839 2.271 2.747 1.00 0.00 H new ATOM 0 HG21 VAL A 20 7.191 3.060 1.427 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.733 2.849 0.563 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.285 1.964 0.028 1.00 0.00 H new ATOM 322 N ASN A 21 9.344 -1.878 2.599 1.00 0.00 N ATOM 323 CA ASN A 21 10.064 -2.719 3.603 1.00 0.00 C ATOM 324 C ASN A 21 11.016 -3.610 2.809 1.00 0.00 C ATOM 325 O ASN A 21 12.223 -3.695 3.080 1.00 0.00 O ATOM 326 CB ASN A 21 9.132 -3.579 4.503 1.00 0.00 C ATOM 327 CG ASN A 21 8.136 -2.772 5.353 1.00 0.00 C ATOM 328 OD1 ASN A 21 7.130 -3.341 5.783 1.00 0.00 O ATOM 329 ND2 ASN A 21 8.311 -1.459 5.682 1.00 0.00 N ATOM 0 H ASN A 21 8.410 -2.214 2.363 1.00 0.00 H new ATOM 0 HA ASN A 21 10.585 -2.065 4.302 1.00 0.00 H new ATOM 0 HB2 ASN A 21 8.573 -4.268 3.870 1.00 0.00 H new ATOM 0 HB3 ASN A 21 9.749 -4.184 5.167 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.622 -0.983 6.264 1.00 0.00 H new ATOM 0 HD22 ASN A 21 9.131 -0.954 5.345 1.00 0.00 H new ATOM 336 N LYS A 22 10.462 -4.265 1.769 1.00 0.00 N ATOM 337 CA LYS A 22 11.235 -4.888 0.689 1.00 0.00 C ATOM 338 C LYS A 22 12.054 -3.762 0.079 1.00 0.00 C ATOM 339 O LYS A 22 11.124 -3.521 -0.705 1.00 0.00 O ATOM 340 CB LYS A 22 10.426 -5.942 -0.161 1.00 0.00 C ATOM 341 CG LYS A 22 9.633 -6.954 0.722 1.00 0.00 C ATOM 342 CD LYS A 22 8.518 -7.665 -0.099 1.00 0.00 C ATOM 343 CE LYS A 22 7.556 -8.459 0.829 1.00 0.00 C ATOM 344 NZ LYS A 22 6.422 -9.023 0.055 1.00 0.00 N ATOM 0 H LYS A 22 9.454 -4.374 1.659 1.00 0.00 H new ATOM 0 HA LYS A 22 11.978 -5.626 0.992 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.731 -5.417 -0.816 1.00 0.00 H new ATOM 0 HB3 LYS A 22 11.116 -6.490 -0.803 1.00 0.00 H new ATOM 0 HG2 LYS A 22 10.317 -7.698 1.131 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.188 -6.431 1.568 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.953 -6.925 -0.666 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.971 -8.343 -0.822 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.101 -9.264 1.322 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.177 -7.804 1.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.210 -9.982 0.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.584 -8.419 0.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.676 -9.064 -0.953 1.00 0.00 H new ATOM 357 N PHE A 23 12.401 -2.751 -0.674 1.00 0.00 N ATOM 358 CA PHE A 23 13.539 -1.838 -0.510 1.00 0.00 C ATOM 359 C PHE A 23 13.069 -0.611 0.267 1.00 0.00 C ATOM 360 O PHE A 23 12.215 0.081 -0.292 1.00 0.00 O ATOM 361 CB PHE A 23 14.207 -1.508 -1.869 1.00 0.00 C ATOM 362 CG PHE A 23 15.569 -0.795 -1.791 1.00 0.00 C ATOM 363 CD1 PHE A 23 16.367 -0.779 -0.640 1.00 0.00 C ATOM 364 CD2 PHE A 23 16.046 -0.176 -2.949 1.00 0.00 C ATOM 365 CE1 PHE A 23 17.627 -0.181 -0.659 1.00 0.00 C ATOM 366 CE2 PHE A 23 17.309 0.418 -2.973 1.00 0.00 C ATOM 367 CZ PHE A 23 18.106 0.406 -1.830 1.00 0.00 C ATOM 0 HA PHE A 23 14.328 -2.316 0.070 1.00 0.00 H new ATOM 0 HB2 PHE A 23 14.336 -2.437 -2.424 1.00 0.00 H new ATOM 0 HB3 PHE A 23 13.524 -0.884 -2.446 1.00 0.00 H new ATOM 0 HD1 PHE A 23 16.004 -1.234 0.270 1.00 0.00 H new ATOM 0 HD2 PHE A 23 15.430 -0.157 -3.836 1.00 0.00 H new ATOM 0 HE1 PHE A 23 18.233 -0.173 0.235 1.00 0.00 H new ATOM 0 HE2 PHE A 23 17.668 0.887 -3.877 1.00 0.00 H new ATOM 0 HZ PHE A 23 19.091 0.849 -1.851 1.00 0.00 H new ATOM 377 N THR A 24 13.610 -0.153 1.428 1.00 0.00 N ATOM 378 CA THR A 24 13.245 1.199 1.947 1.00 0.00 C ATOM 379 C THR A 24 14.040 2.243 1.144 1.00 0.00 C ATOM 380 O THR A 24 14.878 2.979 1.668 1.00 0.00 O ATOM 381 CB THR A 24 13.499 1.253 3.493 1.00 0.00 C ATOM 382 OG1 THR A 24 12.915 0.133 4.178 1.00 0.00 O ATOM 383 CG2 THR A 24 12.951 2.558 4.140 1.00 0.00 C ATOM 0 H THR A 24 14.273 -0.672 2.004 1.00 0.00 H new ATOM 0 HA THR A 24 12.186 1.419 1.813 1.00 0.00 H new ATOM 0 HB THR A 24 14.583 1.224 3.603 1.00 0.00 H new ATOM 0 HG1 THR A 24 12.218 -0.267 3.617 1.00 0.00 H new ATOM 0 HG21 THR A 24 13.152 2.545 5.211 1.00 0.00 H new ATOM 0 HG22 THR A 24 13.440 3.421 3.689 1.00 0.00 H new ATOM 0 HG23 THR A 24 11.876 2.623 3.974 1.00 0.00 H new