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 78:sc= 1.2 USER MOD Single : A 21 ASN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -28:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 141 N GLY A 10 -5.738 0.434 1.927 1.00 0.00 N ATOM 142 CA GLY A 10 -4.943 -0.622 2.596 1.00 0.00 C ATOM 143 C GLY A 10 -4.075 -1.427 1.623 1.00 0.00 C ATOM 144 O GLY A 10 -2.934 -1.791 1.936 1.00 0.00 O ATOM 0 HA2 GLY A 10 -4.304 -0.164 3.351 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.617 -1.300 3.119 1.00 0.00 H new ATOM 148 N ASP A 11 -4.570 -1.731 0.402 1.00 0.00 N ATOM 149 CA ASP A 11 -3.749 -2.370 -0.661 1.00 0.00 C ATOM 150 C ASP A 11 -2.609 -1.451 -1.120 1.00 0.00 C ATOM 151 O ASP A 11 -1.463 -1.892 -1.290 1.00 0.00 O ATOM 152 CB ASP A 11 -4.603 -2.835 -1.877 1.00 0.00 C ATOM 153 CG ASP A 11 -5.784 -3.723 -1.458 1.00 0.00 C ATOM 154 OD1 ASP A 11 -5.715 -4.487 -0.501 1.00 0.00 O ATOM 155 OD2 ASP A 11 -6.946 -3.689 -2.134 1.00 0.00 O ATOM 0 H ASP A 11 -5.534 -1.545 0.125 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.312 -3.263 -0.214 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -4.980 -1.961 -2.408 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -3.969 -3.383 -2.574 1.00 0.00 H new ATOM 161 N LEU A 12 -2.876 -0.136 -1.316 1.00 0.00 N ATOM 162 CA LEU A 12 -1.804 0.857 -1.603 1.00 0.00 C ATOM 163 C LEU A 12 -0.770 0.835 -0.469 1.00 0.00 C ATOM 164 O LEU A 12 0.436 0.681 -0.695 1.00 0.00 O ATOM 165 CB LEU A 12 -2.293 2.326 -1.808 1.00 0.00 C ATOM 166 CG LEU A 12 -3.428 2.519 -2.859 1.00 0.00 C ATOM 167 CD1 LEU A 12 -3.684 4.035 -3.087 1.00 0.00 C ATOM 168 CD2 LEU A 12 -3.109 1.817 -4.205 1.00 0.00 C ATOM 0 H LEU A 12 -3.815 0.262 -1.282 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.376 0.548 -2.557 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.641 2.711 -0.849 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.440 2.936 -2.105 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.329 2.052 -2.461 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.478 4.163 -3.822 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.982 4.499 -2.147 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.772 4.507 -3.452 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.929 1.980 -4.904 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.190 2.229 -4.621 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.983 0.747 -4.037 1.00 0.00 H new ATOM 180 N VAL A 13 -1.230 0.973 0.795 1.00 0.00 N ATOM 181 CA VAL A 13 -0.389 0.885 2.017 1.00 0.00 C ATOM 182 C VAL A 13 0.429 -0.411 2.018 1.00 0.00 C ATOM 183 O VAL A 13 1.646 -0.406 2.239 1.00 0.00 O ATOM 184 CB VAL A 13 -1.269 1.044 3.301 1.00 0.00 C ATOM 185 CG1 VAL A 13 -0.572 0.510 4.580 1.00 0.00 C ATOM 186 CG2 VAL A 13 -1.667 2.535 3.505 1.00 0.00 C ATOM 0 H VAL A 13 -2.213 1.152 1.001 1.00 0.00 H new ATOM 0 HA VAL A 13 0.326 1.708 2.018 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.162 0.439 3.142 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.231 0.647 5.438 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.351 -0.550 4.458 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.356 1.057 4.744 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.279 2.629 4.402 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.767 3.140 3.615 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.234 2.882 2.641 1.00 0.00 H new ATOM 196 N LYS A 14 -0.205 -1.570 1.752 1.00 0.00 N ATOM 197 CA LYS A 14 0.500 -2.871 1.647 1.00 0.00 C ATOM 198 C LYS A 14 1.621 -2.800 0.606 1.00 0.00 C ATOM 199 O LYS A 14 2.765 -3.208 0.858 1.00 0.00 O ATOM 200 CB LYS A 14 -0.492 -4.032 1.345 1.00 0.00 C ATOM 201 CG LYS A 14 0.232 -5.393 1.155 1.00 0.00 C ATOM 202 CD LYS A 14 -0.796 -6.543 0.966 1.00 0.00 C ATOM 203 CE LYS A 14 -0.076 -7.899 0.730 1.00 0.00 C ATOM 204 NZ LYS A 14 -1.059 -8.993 0.548 1.00 0.00 N ATOM 0 H LYS A 14 -1.212 -1.635 1.604 1.00 0.00 H new ATOM 0 HA LYS A 14 0.958 -3.085 2.613 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.209 -4.116 2.162 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.060 -3.797 0.445 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.891 -5.342 0.288 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.861 -5.600 2.021 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.434 -6.614 1.847 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.446 -6.320 0.120 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.563 -7.828 -0.150 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.572 -8.124 1.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.556 -9.890 0.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.652 -9.072 1.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.661 -8.786 -0.275 1.00 0.00 H new ATOM 217 N TRP A 15 1.329 -2.263 -0.600 1.00 0.00 N ATOM 218 CA TRP A 15 2.357 -2.148 -1.670 1.00 0.00 C ATOM 219 C TRP A 15 3.478 -1.190 -1.246 1.00 0.00 C ATOM 220 O TRP A 15 4.668 -1.477 -1.432 1.00 0.00 O ATOM 221 CB TRP A 15 1.787 -1.712 -3.051 1.00 0.00 C ATOM 222 CG TRP A 15 0.485 -2.438 -3.406 1.00 0.00 C ATOM 223 CD1 TRP A 15 0.036 -3.635 -2.938 1.00 0.00 C ATOM 224 CD2 TRP A 15 -0.535 -1.947 -4.297 1.00 0.00 C ATOM 225 NE1 TRP A 15 -1.226 -3.886 -3.416 1.00 0.00 N ATOM 226 CE2 TRP A 15 -1.571 -2.870 -4.270 1.00 0.00 C ATOM 227 CE3 TRP A 15 -0.596 -0.789 -5.104 1.00 0.00 C ATOM 228 CZ2 TRP A 15 -2.733 -2.679 -5.047 1.00 0.00 C ATOM 229 CZ3 TRP A 15 -1.730 -0.613 -5.877 1.00 0.00 C ATOM 230 CH2 TRP A 15 -2.794 -1.548 -5.843 1.00 0.00 C ATOM 0 H TRP A 15 0.409 -1.907 -0.858 1.00 0.00 H new ATOM 0 HA TRP A 15 2.754 -3.155 -1.801 1.00 0.00 H new ATOM 0 HB2 TRP A 15 1.609 -0.637 -3.043 1.00 0.00 H new ATOM 0 HB3 TRP A 15 2.530 -1.907 -3.825 1.00 0.00 H new ATOM 0 HD1 TRP A 15 0.592 -4.292 -2.285 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -1.807 -4.690 -3.177 1.00 0.00 H new ATOM 0 HE3 TRP A 15 0.210 -0.070 -5.117 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -3.546 -3.390 -5.022 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -1.805 0.253 -6.518 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -3.670 -1.375 -6.450 1.00 0.00 H new ATOM 241 N ILE A 16 3.133 -0.014 -0.676 1.00 0.00 N ATOM 242 CA ILE A 16 4.106 0.931 -0.061 1.00 0.00 C ATOM 243 C ILE A 16 4.973 0.228 0.991 1.00 0.00 C ATOM 244 O ILE A 16 6.193 0.408 1.056 1.00 0.00 O ATOM 245 CB ILE A 16 3.404 2.206 0.512 1.00 0.00 C ATOM 246 CG1 ILE A 16 2.797 3.062 -0.647 1.00 0.00 C ATOM 247 CG2 ILE A 16 4.397 3.065 1.350 1.00 0.00 C ATOM 248 CD1 ILE A 16 1.737 4.080 -0.146 1.00 0.00 C ATOM 0 H ILE A 16 2.168 0.313 -0.627 1.00 0.00 H new ATOM 0 HA ILE A 16 4.771 1.275 -0.853 1.00 0.00 H new ATOM 0 HB ILE A 16 2.599 1.878 1.169 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.598 3.598 -1.156 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.340 2.399 -1.382 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.881 3.945 1.736 1.00 0.00 H new ATOM 0 HG22 ILE A 16 4.777 2.473 2.183 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.228 3.379 0.719 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.349 4.647 -0.992 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.920 3.546 0.338 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.197 4.763 0.568 1.00 0.00 H new ATOM 260 N ILE A 17 4.376 -0.596 1.879 1.00 0.00 N ATOM 261 CA ILE A 17 5.135 -1.336 2.920 1.00 0.00 C ATOM 262 C ILE A 17 6.056 -2.375 2.273 1.00 0.00 C ATOM 263 O ILE A 17 7.245 -2.465 2.600 1.00 0.00 O ATOM 264 CB ILE A 17 4.189 -1.954 4.001 1.00 0.00 C ATOM 265 CG1 ILE A 17 3.571 -0.821 4.882 1.00 0.00 C ATOM 266 CG2 ILE A 17 4.954 -2.971 4.896 1.00 0.00 C ATOM 267 CD1 ILE A 17 2.374 -1.319 5.736 1.00 0.00 C ATOM 0 H ILE A 17 3.371 -0.768 1.899 1.00 0.00 H new ATOM 0 HA ILE A 17 5.769 -0.627 3.452 1.00 0.00 H new ATOM 0 HB ILE A 17 3.388 -2.487 3.489 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.340 -0.417 5.540 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.240 -0.005 4.240 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.273 -3.386 5.639 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.349 -3.776 4.276 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.777 -2.465 5.401 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.982 -0.493 6.329 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.591 -1.698 5.079 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.708 -2.116 6.400 1.00 0.00 H new ATOM 279 N ASP A 18 5.545 -3.200 1.331 1.00 0.00 N ATOM 280 CA ASP A 18 6.406 -4.136 0.560 1.00 0.00 C ATOM 281 C ASP A 18 7.570 -3.379 -0.091 1.00 0.00 C ATOM 282 O ASP A 18 8.752 -3.652 0.155 1.00 0.00 O ATOM 283 CB ASP A 18 5.612 -4.949 -0.505 1.00 0.00 C ATOM 284 CG ASP A 18 4.467 -5.770 0.106 1.00 0.00 C ATOM 285 OD1 ASP A 18 4.482 -6.158 1.271 1.00 0.00 O ATOM 286 OD2 ASP A 18 3.397 -6.104 -0.633 1.00 0.00 O ATOM 0 H ASP A 18 4.556 -3.240 1.086 1.00 0.00 H new ATOM 0 HA ASP A 18 6.803 -4.860 1.271 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.205 -4.264 -1.249 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.295 -5.619 -1.028 1.00 0.00 H new ATOM 292 N THR A 19 7.249 -2.367 -0.929 1.00 0.00 N ATOM 293 CA THR A 19 8.242 -1.509 -1.624 1.00 0.00 C ATOM 294 C THR A 19 9.211 -0.865 -0.626 1.00 0.00 C ATOM 295 O THR A 19 10.422 -0.808 -0.854 1.00 0.00 O ATOM 296 CB THR A 19 7.545 -0.408 -2.483 1.00 0.00 C ATOM 297 OG1 THR A 19 6.557 -0.998 -3.344 1.00 0.00 O ATOM 298 CG2 THR A 19 8.575 0.361 -3.355 1.00 0.00 C ATOM 0 H THR A 19 6.284 -2.119 -1.145 1.00 0.00 H new ATOM 0 HA THR A 19 8.811 -2.154 -2.294 1.00 0.00 H new ATOM 0 HB THR A 19 7.069 0.292 -1.796 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.752 -1.204 -2.825 1.00 0.00 H new ATOM 0 HG21 THR A 19 8.059 1.121 -3.942 1.00 0.00 H new ATOM 0 HG22 THR A 19 9.313 0.839 -2.710 1.00 0.00 H new ATOM 0 HG23 THR A 19 9.077 -0.337 -4.026 1.00 0.00 H new ATOM 306 N VAL A 20 8.701 -0.360 0.519 1.00 0.00 N ATOM 307 CA VAL A 20 9.504 0.209 1.625 1.00 0.00 C ATOM 308 C VAL A 20 10.441 -0.851 2.224 1.00 0.00 C ATOM 309 O VAL A 20 11.647 -0.662 2.412 1.00 0.00 O ATOM 310 CB VAL A 20 8.595 0.911 2.686 1.00 0.00 C ATOM 311 CG1 VAL A 20 9.356 1.112 4.029 1.00 0.00 C ATOM 312 CG2 VAL A 20 8.146 2.317 2.180 1.00 0.00 C ATOM 0 H VAL A 20 7.698 -0.336 0.704 1.00 0.00 H new ATOM 0 HA VAL A 20 10.147 0.992 1.223 1.00 0.00 H new ATOM 0 HB VAL A 20 7.729 0.268 2.841 1.00 0.00 H new ATOM 0 HG11 VAL A 20 8.701 1.602 4.749 1.00 0.00 H new ATOM 0 HG12 VAL A 20 9.665 0.143 4.421 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.236 1.732 3.859 1.00 0.00 H new ATOM 0 HG21 VAL A 20 7.514 2.790 2.932 1.00 0.00 H new ATOM 0 HG22 VAL A 20 9.024 2.937 2.002 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.585 2.208 1.252 1.00 0.00 H new ATOM 322 N ASN A 21 9.946 -2.058 2.553 1.00 0.00 N ATOM 323 CA ASN A 21 10.790 -3.092 3.204 1.00 0.00 C ATOM 324 C ASN A 21 11.825 -3.632 2.215 1.00 0.00 C ATOM 325 O ASN A 21 12.958 -3.939 2.587 1.00 0.00 O ATOM 326 CB ASN A 21 9.951 -4.271 3.777 1.00 0.00 C ATOM 327 CG ASN A 21 8.954 -3.838 4.863 1.00 0.00 C ATOM 328 OD1 ASN A 21 9.090 -2.779 5.481 1.00 0.00 O ATOM 329 ND2 ASN A 21 7.902 -4.644 5.177 1.00 0.00 N ATOM 0 H ASN A 21 8.982 -2.344 2.385 1.00 0.00 H new ATOM 0 HA ASN A 21 11.293 -2.608 4.041 1.00 0.00 H new ATOM 0 HB2 ASN A 21 9.406 -4.749 2.963 1.00 0.00 H new ATOM 0 HB3 ASN A 21 10.626 -5.020 4.191 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.248 -4.367 5.909 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.768 -5.525 4.680 1.00 0.00 H new ATOM 336 N LYS A 22 11.458 -3.735 0.911 1.00 0.00 N ATOM 337 CA LYS A 22 12.433 -3.925 -0.177 1.00 0.00 C ATOM 338 C LYS A 22 13.431 -2.765 -0.155 1.00 0.00 C ATOM 339 O LYS A 22 14.545 -2.865 0.368 1.00 0.00 O ATOM 340 CB LYS A 22 11.724 -4.103 -1.556 1.00 0.00 C ATOM 341 CG LYS A 22 10.932 -5.440 -1.632 1.00 0.00 C ATOM 342 CD LYS A 22 9.977 -5.452 -2.857 1.00 0.00 C ATOM 343 CE LYS A 22 9.136 -6.758 -2.891 1.00 0.00 C ATOM 344 NZ LYS A 22 8.196 -6.749 -4.036 1.00 0.00 N ATOM 0 H LYS A 22 10.489 -3.689 0.595 1.00 0.00 H new ATOM 0 HA LYS A 22 12.988 -4.850 -0.021 1.00 0.00 H new ATOM 0 HB2 LYS A 22 11.044 -3.268 -1.725 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.467 -4.075 -2.353 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.628 -6.276 -1.701 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.357 -5.579 -0.717 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.313 -4.588 -2.814 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.557 -5.364 -3.776 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.798 -7.620 -2.965 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.580 -6.862 -1.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.644 -7.631 -4.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.551 -5.938 -3.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.732 -6.672 -4.924 1.00 0.00 H new ATOM 357 N PHE A 23 13.064 -1.627 -0.782 1.00 0.00 N ATOM 358 CA PHE A 23 13.857 -0.413 -0.858 1.00 0.00 C ATOM 359 C PHE A 23 13.380 0.370 0.357 1.00 0.00 C ATOM 360 O PHE A 23 12.377 1.066 0.183 1.00 0.00 O ATOM 361 CB PHE A 23 13.614 0.314 -2.212 1.00 0.00 C ATOM 362 CG PHE A 23 13.975 -0.620 -3.374 1.00 0.00 C ATOM 363 CD1 PHE A 23 15.275 -0.641 -3.884 1.00 0.00 C ATOM 364 CD2 PHE A 23 13.004 -1.462 -3.923 1.00 0.00 C ATOM 365 CE1 PHE A 23 15.601 -1.495 -4.938 1.00 0.00 C ATOM 366 CE2 PHE A 23 13.330 -2.318 -4.976 1.00 0.00 C ATOM 367 CZ PHE A 23 14.629 -2.334 -5.485 1.00 0.00 C ATOM 0 H PHE A 23 12.169 -1.541 -1.264 1.00 0.00 H new ATOM 0 HA PHE A 23 14.936 -0.568 -0.837 1.00 0.00 H new ATOM 0 HB2 PHE A 23 12.571 0.619 -2.289 1.00 0.00 H new ATOM 0 HB3 PHE A 23 14.216 1.221 -2.262 1.00 0.00 H new ATOM 0 HD1 PHE A 23 16.030 0.006 -3.461 1.00 0.00 H new ATOM 0 HD2 PHE A 23 11.998 -1.450 -3.531 1.00 0.00 H new ATOM 0 HE1 PHE A 23 16.607 -1.507 -5.331 1.00 0.00 H new ATOM 0 HE2 PHE A 23 12.577 -2.968 -5.397 1.00 0.00 H new ATOM 0 HZ PHE A 23 14.882 -2.995 -6.301 1.00 0.00 H new ATOM 377 N THR A 24 13.998 0.404 1.569 1.00 0.00 N ATOM 378 CA THR A 24 13.605 1.460 2.546 1.00 0.00 C ATOM 379 C THR A 24 14.333 2.712 2.029 1.00 0.00 C ATOM 380 O THR A 24 15.280 3.240 2.623 1.00 0.00 O ATOM 381 CB THR A 24 13.986 1.034 4.004 1.00 0.00 C ATOM 382 OG1 THR A 24 13.424 -0.236 4.371 1.00 0.00 O ATOM 383 CG2 THR A 24 13.528 2.089 5.051 1.00 0.00 C ATOM 0 H THR A 24 14.724 -0.241 1.881 1.00 0.00 H new ATOM 0 HA THR A 24 12.532 1.642 2.612 1.00 0.00 H new ATOM 0 HB THR A 24 15.073 0.956 4.007 1.00 0.00 H new ATOM 0 HG1 THR A 24 12.598 -0.386 3.866 1.00 0.00 H new ATOM 0 HG21 THR A 24 13.811 1.757 6.050 1.00 0.00 H new ATOM 0 HG22 THR A 24 14.006 3.045 4.838 1.00 0.00 H new ATOM 0 HG23 THR A 24 12.445 2.206 5.000 1.00 0.00 H new