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=0.944) USER MOD Single : A 19 THR OG1 : rot 77:sc= 1.21 USER MOD Single : A 21 ASN : amide:sc= -0.0464 K(o=-0.046,f=-2!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -13:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 141 N GLY A 10 -5.593 0.184 1.292 1.00 0.00 N ATOM 142 CA GLY A 10 -4.826 -0.914 1.913 1.00 0.00 C ATOM 143 C GLY A 10 -3.986 -1.673 0.886 1.00 0.00 C ATOM 144 O GLY A 10 -2.802 -1.943 1.106 1.00 0.00 O ATOM 0 HA2 GLY A 10 -4.174 -0.509 2.687 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.512 -1.605 2.403 1.00 0.00 H new ATOM 148 N ASP A 11 -4.553 -2.032 -0.284 1.00 0.00 N ATOM 149 CA ASP A 11 -3.791 -2.681 -1.380 1.00 0.00 C ATOM 150 C ASP A 11 -2.640 -1.795 -1.868 1.00 0.00 C ATOM 151 O ASP A 11 -1.504 -2.252 -2.050 1.00 0.00 O ATOM 152 CB ASP A 11 -4.703 -3.115 -2.563 1.00 0.00 C ATOM 153 CG ASP A 11 -5.822 -4.067 -2.112 1.00 0.00 C ATOM 154 OD1 ASP A 11 -5.646 -4.911 -1.239 1.00 0.00 O ATOM 155 OD2 ASP A 11 -7.046 -4.006 -2.665 1.00 0.00 O ATOM 0 H ASP A 11 -5.539 -1.884 -0.498 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.361 -3.590 -0.960 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -5.144 -2.231 -3.024 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.098 -3.604 -3.326 1.00 0.00 H new ATOM 161 N LEU A 12 -2.876 -0.478 -2.066 1.00 0.00 N ATOM 162 CA LEU A 12 -1.752 0.454 -2.362 1.00 0.00 C ATOM 163 C LEU A 12 -0.701 0.386 -1.241 1.00 0.00 C ATOM 164 O LEU A 12 0.502 0.212 -1.483 1.00 0.00 O ATOM 165 CB LEU A 12 -2.207 1.926 -2.590 1.00 0.00 C ATOM 166 CG LEU A 12 -3.228 2.104 -3.757 1.00 0.00 C ATOM 167 CD1 LEU A 12 -3.656 3.595 -3.852 1.00 0.00 C ATOM 168 CD2 LEU A 12 -2.648 1.630 -5.119 1.00 0.00 C ATOM 0 H LEU A 12 -3.798 -0.043 -2.029 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.314 0.122 -3.303 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.654 2.304 -1.670 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.329 2.539 -2.793 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.095 1.481 -3.538 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.369 3.718 -4.667 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.121 3.901 -2.915 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.779 4.214 -4.041 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.393 1.773 -5.901 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.757 2.211 -5.357 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.387 0.574 -5.055 1.00 0.00 H new ATOM 180 N VAL A 13 -1.135 0.497 0.034 1.00 0.00 N ATOM 181 CA VAL A 13 -0.279 0.348 1.239 1.00 0.00 C ATOM 182 C VAL A 13 0.503 -0.974 1.236 1.00 0.00 C ATOM 183 O VAL A 13 1.701 -0.995 1.549 1.00 0.00 O ATOM 184 CB VAL A 13 -1.106 0.584 2.545 1.00 0.00 C ATOM 185 CG1 VAL A 13 -0.399 0.032 3.811 1.00 0.00 C ATOM 186 CG2 VAL A 13 -1.405 2.100 2.733 1.00 0.00 C ATOM 0 H VAL A 13 -2.109 0.697 0.262 1.00 0.00 H new ATOM 0 HA VAL A 13 0.483 1.127 1.211 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.039 0.034 2.425 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.019 0.224 4.687 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.246 -1.042 3.703 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.565 0.525 3.934 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.981 2.247 3.647 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.467 2.650 2.804 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -1.977 2.467 1.881 1.00 0.00 H new ATOM 196 N LYS A 14 -0.110 -2.121 0.869 1.00 0.00 N ATOM 197 CA LYS A 14 0.625 -3.406 0.713 1.00 0.00 C ATOM 198 C LYS A 14 1.798 -3.207 -0.248 1.00 0.00 C ATOM 199 O LYS A 14 2.939 -3.592 0.038 1.00 0.00 O ATOM 200 CB LYS A 14 -0.229 -4.592 0.170 1.00 0.00 C ATOM 201 CG LYS A 14 -1.347 -5.056 1.142 1.00 0.00 C ATOM 202 CD LYS A 14 -2.334 -6.016 0.417 1.00 0.00 C ATOM 203 CE LYS A 14 -3.643 -6.196 1.234 1.00 0.00 C ATOM 204 NZ LYS A 14 -4.656 -6.930 0.439 1.00 0.00 N ATOM 0 H LYS A 14 -1.109 -2.188 0.675 1.00 0.00 H new ATOM 0 HA LYS A 14 0.942 -3.675 1.721 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.683 -4.297 -0.776 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.429 -5.435 -0.041 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.904 -5.560 2.001 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.887 -4.190 1.525 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.570 -5.621 -0.571 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.859 -6.986 0.268 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.432 -6.739 2.155 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.035 -5.221 1.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.371 -7.335 1.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.116 -6.276 -0.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.193 -7.695 -0.093 1.00 0.00 H new ATOM 217 N TRP A 15 1.543 -2.591 -1.425 1.00 0.00 N ATOM 218 CA TRP A 15 2.599 -2.407 -2.453 1.00 0.00 C ATOM 219 C TRP A 15 3.674 -1.432 -1.953 1.00 0.00 C ATOM 220 O TRP A 15 4.879 -1.685 -2.088 1.00 0.00 O ATOM 221 CB TRP A 15 2.021 -1.970 -3.830 1.00 0.00 C ATOM 222 CG TRP A 15 0.690 -2.660 -4.172 1.00 0.00 C ATOM 223 CD1 TRP A 15 -0.346 -2.053 -4.809 1.00 0.00 C ATOM 224 CD2 TRP A 15 0.241 -4.002 -3.871 1.00 0.00 C ATOM 225 NE1 TRP A 15 -1.427 -2.898 -4.891 1.00 0.00 N ATOM 226 CE2 TRP A 15 -1.071 -4.092 -4.319 1.00 0.00 C ATOM 227 CE3 TRP A 15 0.864 -5.109 -3.250 1.00 0.00 C ATOM 228 CZ2 TRP A 15 -1.830 -5.268 -4.149 1.00 0.00 C ATOM 229 CZ3 TRP A 15 0.117 -6.260 -3.073 1.00 0.00 C ATOM 230 CH2 TRP A 15 -1.225 -6.340 -3.516 1.00 0.00 C ATOM 0 H TRP A 15 0.631 -2.217 -1.686 1.00 0.00 H new ATOM 0 HA TRP A 15 3.067 -3.378 -2.616 1.00 0.00 H new ATOM 0 HB2 TRP A 15 1.874 -0.890 -3.829 1.00 0.00 H new ATOM 0 HB3 TRP A 15 2.749 -2.192 -4.610 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.323 -1.045 -5.197 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -2.333 -2.676 -5.304 1.00 0.00 H new ATOM 0 HE3 TRP A 15 1.892 -5.058 -2.924 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -2.849 -5.330 -4.501 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 0.566 -7.114 -2.588 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -1.785 -7.250 -3.358 1.00 0.00 H new ATOM 241 N ILE A 16 3.269 -0.288 -1.353 1.00 0.00 N ATOM 242 CA ILE A 16 4.196 0.663 -0.678 1.00 0.00 C ATOM 243 C ILE A 16 5.061 -0.046 0.374 1.00 0.00 C ATOM 244 O ILE A 16 6.284 0.124 0.442 1.00 0.00 O ATOM 245 CB ILE A 16 3.434 1.886 -0.070 1.00 0.00 C ATOM 246 CG1 ILE A 16 2.798 2.755 -1.203 1.00 0.00 C ATOM 247 CG2 ILE A 16 4.382 2.756 0.807 1.00 0.00 C ATOM 248 CD1 ILE A 16 1.704 3.722 -0.677 1.00 0.00 C ATOM 0 H ILE A 16 2.293 0.005 -1.321 1.00 0.00 H new ATOM 0 HA ILE A 16 4.868 1.054 -1.442 1.00 0.00 H new ATOM 0 HB ILE A 16 2.637 1.501 0.566 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.581 3.332 -1.695 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.364 2.099 -1.958 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.826 3.599 1.217 1.00 0.00 H new ATOM 0 HG22 ILE A 16 4.779 2.152 1.623 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.205 3.127 0.196 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.299 4.299 -1.508 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.904 3.147 -0.210 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.140 4.400 0.057 1.00 0.00 H new ATOM 260 N ILE A 17 4.452 -0.860 1.262 1.00 0.00 N ATOM 261 CA ILE A 17 5.195 -1.564 2.339 1.00 0.00 C ATOM 262 C ILE A 17 6.089 -2.654 1.750 1.00 0.00 C ATOM 263 O ILE A 17 7.250 -2.793 2.143 1.00 0.00 O ATOM 264 CB ILE A 17 4.243 -2.113 3.453 1.00 0.00 C ATOM 265 CG1 ILE A 17 3.617 -0.922 4.246 1.00 0.00 C ATOM 266 CG2 ILE A 17 4.997 -3.065 4.429 1.00 0.00 C ATOM 267 CD1 ILE A 17 2.518 -1.374 5.243 1.00 0.00 C ATOM 0 H ILE A 17 3.450 -1.048 1.258 1.00 0.00 H new ATOM 0 HA ILE A 17 5.840 -0.836 2.830 1.00 0.00 H new ATOM 0 HB ILE A 17 3.452 -2.687 2.970 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.404 -0.401 4.792 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.191 -0.207 3.542 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.306 -3.428 5.190 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.401 -3.911 3.873 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.812 -2.523 4.908 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.120 -0.504 5.765 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.714 -1.870 4.698 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.946 -2.067 5.967 1.00 0.00 H new ATOM 279 N ASP A 18 5.604 -3.471 0.790 1.00 0.00 N ATOM 280 CA ASP A 18 6.477 -4.423 0.060 1.00 0.00 C ATOM 281 C ASP A 18 7.675 -3.673 -0.534 1.00 0.00 C ATOM 282 O ASP A 18 8.837 -3.922 -0.195 1.00 0.00 O ATOM 283 CB ASP A 18 5.712 -5.237 -1.025 1.00 0.00 C ATOM 284 CG ASP A 18 4.561 -6.067 -0.434 1.00 0.00 C ATOM 285 OD1 ASP A 18 4.585 -6.494 0.717 1.00 0.00 O ATOM 286 OD2 ASP A 18 3.474 -6.356 -1.168 1.00 0.00 O ATOM 0 H ASP A 18 4.625 -3.493 0.503 1.00 0.00 H new ATOM 0 HA ASP A 18 6.838 -5.160 0.777 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.315 -4.553 -1.775 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.409 -5.901 -1.536 1.00 0.00 H new ATOM 292 N THR A 19 7.402 -2.687 -1.419 1.00 0.00 N ATOM 293 CA THR A 19 8.449 -1.875 -2.093 1.00 0.00 C ATOM 294 C THR A 19 9.389 -1.220 -1.074 1.00 0.00 C ATOM 295 O THR A 19 10.612 -1.227 -1.233 1.00 0.00 O ATOM 296 CB THR A 19 7.826 -0.785 -3.020 1.00 0.00 C ATOM 297 OG1 THR A 19 6.876 -1.381 -3.918 1.00 0.00 O ATOM 298 CG2 THR A 19 8.920 -0.059 -3.851 1.00 0.00 C ATOM 0 H THR A 19 6.452 -2.430 -1.688 1.00 0.00 H new ATOM 0 HA THR A 19 9.029 -2.560 -2.712 1.00 0.00 H new ATOM 0 HB THR A 19 7.327 -0.056 -2.381 1.00 0.00 H new ATOM 0 HG1 THR A 19 6.042 -1.564 -3.437 1.00 0.00 H new ATOM 0 HG21 THR A 19 8.454 0.694 -4.487 1.00 0.00 H new ATOM 0 HG22 THR A 19 9.629 0.423 -3.177 1.00 0.00 H new ATOM 0 HG23 THR A 19 9.445 -0.784 -4.473 1.00 0.00 H new ATOM 306 N VAL A 20 8.838 -0.631 0.010 1.00 0.00 N ATOM 307 CA VAL A 20 9.602 0.012 1.104 1.00 0.00 C ATOM 308 C VAL A 20 10.476 -1.022 1.830 1.00 0.00 C ATOM 309 O VAL A 20 11.706 -0.945 1.926 1.00 0.00 O ATOM 310 CB VAL A 20 8.652 0.808 2.058 1.00 0.00 C ATOM 311 CG1 VAL A 20 9.379 1.166 3.388 1.00 0.00 C ATOM 312 CG2 VAL A 20 8.202 2.147 1.396 1.00 0.00 C ATOM 0 H VAL A 20 7.829 -0.588 0.153 1.00 0.00 H new ATOM 0 HA VAL A 20 10.285 0.749 0.680 1.00 0.00 H new ATOM 0 HB VAL A 20 7.789 0.172 2.256 1.00 0.00 H new ATOM 0 HG11 VAL A 20 8.700 1.719 4.036 1.00 0.00 H new ATOM 0 HG12 VAL A 20 9.693 0.250 3.889 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.254 1.779 3.171 1.00 0.00 H new ATOM 0 HG21 VAL A 20 7.542 2.685 2.076 1.00 0.00 H new ATOM 0 HG22 VAL A 20 9.078 2.759 1.181 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.671 1.934 0.468 1.00 0.00 H new ATOM 322 N ASN A 21 9.877 -2.089 2.380 1.00 0.00 N ATOM 323 CA ASN A 21 10.610 -3.081 3.207 1.00 0.00 C ATOM 324 C ASN A 21 11.653 -3.802 2.353 1.00 0.00 C ATOM 325 O ASN A 21 12.733 -4.152 2.835 1.00 0.00 O ATOM 326 CB ASN A 21 9.657 -4.103 3.891 1.00 0.00 C ATOM 327 CG ASN A 21 8.720 -3.444 4.919 1.00 0.00 C ATOM 328 OD1 ASN A 21 8.450 -2.241 4.873 1.00 0.00 O ATOM 329 ND2 ASN A 21 8.158 -4.192 5.910 1.00 0.00 N ATOM 0 H ASN A 21 8.884 -2.294 2.271 1.00 0.00 H new ATOM 0 HA ASN A 21 11.112 -2.536 4.007 1.00 0.00 H new ATOM 0 HB2 ASN A 21 9.059 -4.603 3.129 1.00 0.00 H new ATOM 0 HB3 ASN A 21 10.250 -4.872 4.386 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.533 -3.754 6.587 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.362 -5.189 5.974 1.00 0.00 H new ATOM 336 N LYS A 22 11.365 -4.014 1.043 1.00 0.00 N ATOM 337 CA LYS A 22 12.404 -4.383 0.069 1.00 0.00 C ATOM 338 C LYS A 22 13.439 -3.257 0.016 1.00 0.00 C ATOM 339 O LYS A 22 14.510 -3.311 0.627 1.00 0.00 O ATOM 340 CB LYS A 22 11.803 -4.718 -1.331 1.00 0.00 C ATOM 341 CG LYS A 22 10.976 -6.035 -1.307 1.00 0.00 C ATOM 342 CD LYS A 22 10.121 -6.173 -2.597 1.00 0.00 C ATOM 343 CE LYS A 22 9.233 -7.446 -2.539 1.00 0.00 C ATOM 344 NZ LYS A 22 8.394 -7.558 -3.755 1.00 0.00 N ATOM 0 H LYS A 22 10.428 -3.935 0.648 1.00 0.00 H new ATOM 0 HA LYS A 22 12.897 -5.300 0.390 1.00 0.00 H new ATOM 0 HB2 LYS A 22 11.167 -3.896 -1.659 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.609 -4.808 -2.060 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.647 -6.889 -1.217 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.326 -6.046 -0.432 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.492 -5.291 -2.717 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.774 -6.220 -3.468 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.863 -8.330 -2.444 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.597 -7.411 -1.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.809 -8.416 -3.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.778 -6.723 -3.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.005 -7.614 -4.595 1.00 0.00 H new ATOM 357 N PHE A 23 13.149 -2.212 -0.789 1.00 0.00 N ATOM 358 CA PHE A 23 14.026 -1.083 -1.049 1.00 0.00 C ATOM 359 C PHE A 23 13.584 -0.097 0.024 1.00 0.00 C ATOM 360 O PHE A 23 12.630 0.622 -0.285 1.00 0.00 O ATOM 361 CB PHE A 23 13.864 -0.595 -2.518 1.00 0.00 C ATOM 362 CG PHE A 23 14.039 -1.778 -3.480 1.00 0.00 C ATOM 363 CD1 PHE A 23 15.313 -2.159 -3.905 1.00 0.00 C ATOM 364 CD2 PHE A 23 12.921 -2.493 -3.920 1.00 0.00 C ATOM 365 CE1 PHE A 23 15.469 -3.251 -4.761 1.00 0.00 C ATOM 366 CE2 PHE A 23 13.076 -3.586 -4.773 1.00 0.00 C ATOM 367 CZ PHE A 23 14.351 -3.966 -5.194 1.00 0.00 C ATOM 0 H PHE A 23 12.262 -2.143 -1.287 1.00 0.00 H new ATOM 0 HA PHE A 23 15.096 -1.280 -0.984 1.00 0.00 H new ATOM 0 HB2 PHE A 23 12.881 -0.145 -2.655 1.00 0.00 H new ATOM 0 HB3 PHE A 23 14.601 0.177 -2.738 1.00 0.00 H new ATOM 0 HD1 PHE A 23 16.180 -1.608 -3.571 1.00 0.00 H new ATOM 0 HD2 PHE A 23 11.933 -2.198 -3.598 1.00 0.00 H new ATOM 0 HE1 PHE A 23 16.456 -3.543 -5.089 1.00 0.00 H new ATOM 0 HE2 PHE A 23 12.210 -4.138 -5.107 1.00 0.00 H new ATOM 0 HZ PHE A 23 14.473 -4.812 -5.854 1.00 0.00 H new ATOM 377 N THR A 24 14.140 0.032 1.261 1.00 0.00 N ATOM 378 CA THR A 24 13.703 1.151 2.144 1.00 0.00 C ATOM 379 C THR A 24 14.452 2.367 1.586 1.00 0.00 C ATOM 380 O THR A 24 15.398 2.918 2.167 1.00 0.00 O ATOM 381 CB THR A 24 14.017 0.846 3.645 1.00 0.00 C ATOM 382 OG1 THR A 24 13.402 -0.391 4.036 1.00 0.00 O ATOM 383 CG2 THR A 24 13.499 1.976 4.579 1.00 0.00 C ATOM 0 H THR A 24 14.851 -0.586 1.653 1.00 0.00 H new ATOM 0 HA THR A 24 12.626 1.318 2.140 1.00 0.00 H new ATOM 0 HB THR A 24 15.100 0.778 3.743 1.00 0.00 H new ATOM 0 HG1 THR A 24 12.759 -0.668 3.350 1.00 0.00 H new ATOM 0 HG21 THR A 24 13.735 1.729 5.614 1.00 0.00 H new ATOM 0 HG22 THR A 24 13.979 2.917 4.312 1.00 0.00 H new ATOM 0 HG23 THR A 24 12.419 2.074 4.467 1.00 0.00 H new