USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 141 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+ 174:sc= 0 (180deg=-0.0162) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N ALA A 12 -15.257 13.756 -10.345 1.00 62.30 N ATOM 187 CA ALA A 12 -14.883 12.901 -11.465 1.00 34.31 C ATOM 188 C ALA A 12 -14.323 13.723 -12.620 1.00 53.15 C ATOM 189 O ALA A 12 -13.358 13.322 -13.271 1.00 20.33 O ATOM 190 CB ALA A 12 -16.081 12.084 -11.927 1.00 63.15 C ATOM 0 HA ALA A 12 -14.102 12.221 -11.126 1.00 34.31 H new ATOM 0 HB1 ALA A 12 -15.788 11.450 -12.764 1.00 63.15 H new ATOM 0 HB2 ALA A 12 -16.435 11.461 -11.106 1.00 63.15 H new ATOM 0 HB3 ALA A 12 -16.879 12.756 -12.243 1.00 63.15 H new ATOM 196 N PHE A 13 -14.935 14.876 -12.872 1.00 34.43 N ATOM 197 CA PHE A 13 -14.499 15.754 -13.951 1.00 24.04 C ATOM 198 C PHE A 13 -13.043 16.169 -13.758 1.00 50.33 C ATOM 199 O PHE A 13 -12.174 15.819 -14.557 1.00 53.15 O ATOM 200 CB PHE A 13 -15.390 16.996 -14.019 1.00 33.53 C ATOM 201 CG PHE A 13 -15.314 17.717 -15.334 1.00 1.12 C ATOM 202 CD1 PHE A 13 -16.153 17.369 -16.380 1.00 21.50 C ATOM 203 CD2 PHE A 13 -14.404 18.744 -15.524 1.00 4.23 C ATOM 204 CE1 PHE A 13 -16.084 18.030 -17.591 1.00 40.43 C ATOM 205 CE2 PHE A 13 -14.330 19.410 -16.733 1.00 34.02 C ATOM 206 CZ PHE A 13 -15.173 19.053 -17.768 1.00 5.14 C ATOM 0 H PHE A 13 -15.735 15.224 -12.343 1.00 34.43 H new ATOM 0 HA PHE A 13 -14.582 15.205 -14.889 1.00 24.04 H new ATOM 0 HB2 PHE A 13 -16.423 16.703 -13.834 1.00 33.53 H new ATOM 0 HB3 PHE A 13 -15.105 17.682 -13.221 1.00 33.53 H new ATOM 0 HD1 PHE A 13 -16.869 16.572 -16.247 1.00 21.50 H new ATOM 0 HD2 PHE A 13 -13.744 19.028 -14.718 1.00 4.23 H new ATOM 0 HE1 PHE A 13 -16.742 17.747 -18.399 1.00 40.43 H new ATOM 0 HE2 PHE A 13 -13.615 20.208 -16.868 1.00 34.02 H new ATOM 0 HZ PHE A 13 -15.120 19.573 -18.713 1.00 5.14 H new ATOM 216 N LYS A 14 -12.784 16.919 -12.692 1.00 41.04 N ATOM 217 CA LYS A 14 -11.435 17.383 -12.392 1.00 65.14 C ATOM 218 C LYS A 14 -10.473 16.207 -12.257 1.00 5.04 C ATOM 219 O LYS A 14 -9.291 16.320 -12.582 1.00 10.23 O ATOM 220 CB LYS A 14 -11.432 18.209 -11.104 1.00 42.22 C ATOM 221 CG LYS A 14 -10.110 18.906 -10.831 1.00 61.23 C ATOM 222 CD LYS A 14 -9.419 18.331 -9.606 1.00 70.53 C ATOM 223 CE LYS A 14 -9.647 19.199 -8.378 1.00 74.34 C ATOM 224 NZ LYS A 14 -11.095 19.338 -8.059 1.00 72.01 N ATOM 0 H LYS A 14 -13.491 17.219 -12.021 1.00 41.04 H new ATOM 0 HA LYS A 14 -11.101 18.010 -13.219 1.00 65.14 H new ATOM 0 HB2 LYS A 14 -12.223 18.957 -11.160 1.00 42.22 H new ATOM 0 HB3 LYS A 14 -11.670 17.557 -10.264 1.00 42.22 H new ATOM 0 HG2 LYS A 14 -9.458 18.805 -11.699 1.00 61.23 H new ATOM 0 HG3 LYS A 14 -10.283 19.972 -10.685 1.00 61.23 H new ATOM 0 HD2 LYS A 14 -9.792 17.325 -9.416 1.00 70.53 H new ATOM 0 HD3 LYS A 14 -8.350 18.244 -9.798 1.00 70.53 H new ATOM 0 HE2 LYS A 14 -9.127 18.764 -7.524 1.00 74.34 H new ATOM 0 HE3 LYS A 14 -9.215 20.186 -8.545 1.00 74.34 H new ATOM 0 HZ1 LYS A 14 -11.205 19.850 -7.161 1.00 72.01 H new ATOM 0 HZ2 LYS A 14 -11.569 19.867 -8.819 1.00 72.01 H new ATOM 0 HZ3 LYS A 14 -11.524 18.394 -7.974 1.00 72.01 H new ATOM 238 N GLN A 15 -10.987 15.080 -11.776 1.00 71.32 N ATOM 239 CA GLN A 15 -10.173 13.883 -11.599 1.00 4.41 C ATOM 240 C GLN A 15 -9.596 13.415 -12.931 1.00 11.11 C ATOM 241 O GLN A 15 -8.414 13.086 -13.025 1.00 24.30 O ATOM 242 CB GLN A 15 -11.003 12.765 -10.967 1.00 62.54 C ATOM 243 CG GLN A 15 -11.170 12.906 -9.463 1.00 61.10 C ATOM 244 CD GLN A 15 -10.369 11.878 -8.688 1.00 13.22 C ATOM 245 OE1 GLN A 15 -9.262 12.156 -8.226 1.00 52.40 O ATOM 246 NE2 GLN A 15 -10.926 10.682 -8.540 1.00 73.23 N ATOM 0 H GLN A 15 -11.963 14.970 -11.502 1.00 71.32 H new ATOM 0 HA GLN A 15 -9.346 14.132 -10.934 1.00 4.41 H new ATOM 0 HB2 GLN A 15 -11.988 12.747 -11.433 1.00 62.54 H new ATOM 0 HB3 GLN A 15 -10.531 11.807 -11.183 1.00 62.54 H new ATOM 0 HG2 GLN A 15 -10.861 13.906 -9.159 1.00 61.10 H new ATOM 0 HG3 GLN A 15 -12.225 12.807 -9.208 1.00 61.10 H new ATOM 0 HE21 GLN A 15 -11.846 10.495 -8.940 1.00 73.23 H new ATOM 0 HE22 GLN A 15 -10.434 9.950 -8.027 1.00 73.23 H new ATOM 255 N ARG A 16 -10.439 13.388 -13.958 1.00 30.40 N ATOM 256 CA ARG A 16 -10.013 12.958 -15.284 1.00 73.15 C ATOM 257 C ARG A 16 -9.155 14.028 -15.953 1.00 53.03 C ATOM 258 O ARG A 16 -8.100 13.732 -16.513 1.00 44.00 O ATOM 259 CB ARG A 16 -11.230 12.645 -16.158 1.00 1.35 C ATOM 260 CG ARG A 16 -12.064 11.483 -15.646 1.00 34.44 C ATOM 261 CD ARG A 16 -11.499 10.147 -16.103 1.00 3.22 C ATOM 262 NE ARG A 16 -12.377 9.479 -17.059 1.00 52.23 N ATOM 263 CZ ARG A 16 -12.070 8.339 -17.668 1.00 4.22 C ATOM 264 NH1 ARG A 16 -10.911 7.743 -17.420 1.00 54.21 N ATOM 265 NH2 ARG A 16 -12.922 7.793 -18.526 1.00 24.22 N ATOM 0 H ARG A 16 -11.421 13.659 -13.897 1.00 30.40 H new ATOM 0 HA ARG A 16 -9.414 12.055 -15.170 1.00 73.15 H new ATOM 0 HB2 ARG A 16 -11.859 13.533 -16.221 1.00 1.35 H new ATOM 0 HB3 ARG A 16 -10.892 12.421 -17.170 1.00 1.35 H new ATOM 0 HG2 ARG A 16 -12.099 11.511 -14.557 1.00 34.44 H new ATOM 0 HG3 ARG A 16 -13.090 11.586 -16.001 1.00 34.44 H new ATOM 0 HD2 ARG A 16 -10.521 10.304 -16.558 1.00 3.22 H new ATOM 0 HD3 ARG A 16 -11.348 9.502 -15.237 1.00 3.22 H new ATOM 0 HE ARG A 16 -13.276 9.912 -17.271 1.00 52.23 H new ATOM 0 HH11 ARG A 16 -10.254 8.160 -16.761 1.00 54.21 H new ATOM 0 HH12 ARG A 16 -10.677 6.868 -17.889 1.00 54.21 H new ATOM 0 HH21 ARG A 16 -13.814 8.249 -18.719 1.00 24.22 H new ATOM 0 HH22 ARG A 16 -12.685 6.918 -18.993 1.00 24.22 H new ATOM 279 N VAL A 17 -9.617 15.273 -15.891 1.00 43.24 N ATOM 280 CA VAL A 17 -8.892 16.388 -16.490 1.00 61.42 C ATOM 281 C VAL A 17 -7.439 16.409 -16.029 1.00 42.13 C ATOM 282 O VAL A 17 -6.530 16.676 -16.817 1.00 11.22 O ATOM 283 CB VAL A 17 -9.549 17.736 -16.142 1.00 53.33 C ATOM 284 CG1 VAL A 17 -8.858 18.873 -16.879 1.00 3.42 C ATOM 285 CG2 VAL A 17 -11.035 17.704 -16.469 1.00 2.34 C ATOM 0 H VAL A 17 -10.490 15.535 -15.432 1.00 43.24 H new ATOM 0 HA VAL A 17 -8.926 16.244 -17.570 1.00 61.42 H new ATOM 0 HB VAL A 17 -9.439 17.909 -15.071 1.00 53.33 H new ATOM 0 HG11 VAL A 17 -9.336 19.818 -16.621 1.00 3.42 H new ATOM 0 HG12 VAL A 17 -7.807 18.907 -16.591 1.00 3.42 H new ATOM 0 HG13 VAL A 17 -8.935 18.710 -17.954 1.00 3.42 H new ATOM 0 HG21 VAL A 17 -11.484 18.665 -16.217 1.00 2.34 H new ATOM 0 HG22 VAL A 17 -11.169 17.509 -17.533 1.00 2.34 H new ATOM 0 HG23 VAL A 17 -11.518 16.915 -15.892 1.00 2.34 H new ATOM 295 N LEU A 18 -7.226 16.126 -14.749 1.00 61.21 N ATOM 296 CA LEU A 18 -5.882 16.112 -14.182 1.00 21.21 C ATOM 297 C LEU A 18 -4.953 15.224 -15.004 1.00 32.21 C ATOM 298 O LEU A 18 -3.806 15.583 -15.268 1.00 43.33 O ATOM 299 CB LEU A 18 -5.924 15.623 -12.733 1.00 64.41 C ATOM 300 CG LEU A 18 -4.572 15.490 -12.030 1.00 70.14 C ATOM 301 CD1 LEU A 18 -4.654 16.027 -10.610 1.00 20.11 C ATOM 302 CD2 LEU A 18 -4.112 14.039 -12.028 1.00 50.44 C ATOM 0 H LEU A 18 -7.967 15.903 -14.084 1.00 61.21 H new ATOM 0 HA LEU A 18 -5.494 17.130 -14.204 1.00 21.21 H new ATOM 0 HB2 LEU A 18 -6.545 16.309 -12.157 1.00 64.41 H new ATOM 0 HB3 LEU A 18 -6.419 14.652 -12.712 1.00 64.41 H new ATOM 0 HG LEU A 18 -3.839 16.082 -12.579 1.00 70.14 H new ATOM 0 HD11 LEU A 18 -3.683 15.924 -10.125 1.00 20.11 H new ATOM 0 HD12 LEU A 18 -4.938 17.079 -10.635 1.00 20.11 H new ATOM 0 HD13 LEU A 18 -5.400 15.463 -10.050 1.00 20.11 H new ATOM 0 HD21 LEU A 18 -3.149 13.963 -11.524 1.00 50.44 H new ATOM 0 HD22 LEU A 18 -4.845 13.426 -11.504 1.00 50.44 H new ATOM 0 HD23 LEU A 18 -4.013 13.687 -13.055 1.00 50.44 H new ATOM 314 N LYS A 19 -5.457 14.063 -15.408 1.00 35.34 N ATOM 315 CA LYS A 19 -4.676 13.124 -16.203 1.00 64.40 C ATOM 316 C LYS A 19 -4.735 13.484 -17.684 1.00 61.10 C ATOM 317 O LYS A 19 -3.761 13.305 -18.415 1.00 61.14 O ATOM 318 CB LYS A 19 -5.187 11.697 -15.994 1.00 33.44 C ATOM 319 CG LYS A 19 -4.619 11.022 -14.757 1.00 11.10 C ATOM 320 CD LYS A 19 -3.542 10.013 -15.117 1.00 61.24 C ATOM 321 CE LYS A 19 -3.116 9.196 -13.907 1.00 5.50 C ATOM 322 NZ LYS A 19 -1.636 9.046 -13.833 1.00 2.24 N ATOM 0 H LYS A 19 -6.405 13.750 -15.197 1.00 35.34 H new ATOM 0 HA LYS A 19 -3.639 13.184 -15.873 1.00 64.40 H new ATOM 0 HB2 LYS A 19 -6.274 11.717 -15.920 1.00 33.44 H new ATOM 0 HB3 LYS A 19 -4.938 11.099 -16.871 1.00 33.44 H new ATOM 0 HG2 LYS A 19 -4.203 11.776 -14.088 1.00 11.10 H new ATOM 0 HG3 LYS A 19 -5.421 10.522 -14.214 1.00 11.10 H new ATOM 0 HD2 LYS A 19 -3.913 9.346 -15.895 1.00 61.24 H new ATOM 0 HD3 LYS A 19 -2.677 10.534 -15.528 1.00 61.24 H new ATOM 0 HE2 LYS A 19 -3.478 9.677 -12.998 1.00 5.50 H new ATOM 0 HE3 LYS A 19 -3.579 8.210 -13.953 1.00 5.50 H new ATOM 0 HZ1 LYS A 19 -1.386 8.483 -12.995 1.00 2.24 H new ATOM 0 HZ2 LYS A 19 -1.293 8.565 -14.689 1.00 2.24 H new ATOM 0 HZ3 LYS A 19 -1.195 9.985 -13.764 1.00 2.24 H new ATOM 336 N ARG A 20 -5.883 13.993 -18.119 1.00 3.51 N ATOM 337 CA ARG A 20 -6.068 14.379 -19.513 1.00 0.23 C ATOM 338 C ARG A 20 -4.962 15.328 -19.966 1.00 21.41 C ATOM 339 O ARG A 20 -4.403 15.173 -21.053 1.00 34.11 O ATOM 340 CB ARG A 20 -7.433 15.043 -19.703 1.00 72.53 C ATOM 341 CG ARG A 20 -8.071 14.748 -21.051 1.00 62.41 C ATOM 342 CD ARG A 20 -8.910 15.918 -21.539 1.00 0.35 C ATOM 343 NE ARG A 20 -10.330 15.585 -21.601 1.00 75.12 N ATOM 344 CZ ARG A 20 -10.874 14.863 -22.575 1.00 43.10 C ATOM 345 NH1 ARG A 20 -10.119 14.401 -23.562 1.00 40.14 N ATOM 346 NH2 ARG A 20 -12.175 14.602 -22.562 1.00 65.32 N ATOM 0 H ARG A 20 -6.699 14.148 -17.527 1.00 3.51 H new ATOM 0 HA ARG A 20 -6.022 13.477 -20.123 1.00 0.23 H new ATOM 0 HB2 ARG A 20 -8.104 14.708 -18.912 1.00 72.53 H new ATOM 0 HB3 ARG A 20 -7.322 16.122 -19.591 1.00 72.53 H new ATOM 0 HG2 ARG A 20 -7.293 14.527 -21.782 1.00 62.41 H new ATOM 0 HG3 ARG A 20 -8.696 13.859 -20.972 1.00 62.41 H new ATOM 0 HD2 ARG A 20 -8.766 16.769 -20.874 1.00 0.35 H new ATOM 0 HD3 ARG A 20 -8.566 16.224 -22.527 1.00 0.35 H new ATOM 0 HE ARG A 20 -10.938 15.925 -20.856 1.00 75.12 H new ATOM 0 HH11 ARG A 20 -9.119 14.600 -23.575 1.00 40.14 H new ATOM 0 HH12 ARG A 20 -10.539 13.847 -24.309 1.00 40.14 H new ATOM 0 HH21 ARG A 20 -12.759 14.956 -21.804 1.00 65.32 H new ATOM 0 HH22 ARG A 20 -12.591 14.048 -23.310 1.00 65.32 H new ATOM 360 N LEU A 21 -4.651 16.309 -19.127 1.00 1.33 N ATOM 361 CA LEU A 21 -3.612 17.284 -19.441 1.00 22.23 C ATOM 362 C LEU A 21 -2.300 16.588 -19.789 1.00 61.12 C ATOM 363 O LEU A 21 -1.531 17.070 -20.622 1.00 72.03 O ATOM 364 CB LEU A 21 -3.401 18.232 -18.259 1.00 41.44 C ATOM 365 CG LEU A 21 -3.712 19.707 -18.519 1.00 25.02 C ATOM 366 CD1 LEU A 21 -2.676 20.315 -19.452 1.00 24.42 C ATOM 367 CD2 LEU A 21 -5.110 19.864 -19.098 1.00 32.54 C ATOM 0 H LEU A 21 -5.103 16.451 -18.224 1.00 1.33 H new ATOM 0 HA LEU A 21 -3.938 17.860 -20.307 1.00 22.23 H new ATOM 0 HB2 LEU A 21 -4.021 17.891 -17.430 1.00 41.44 H new ATOM 0 HB3 LEU A 21 -2.363 18.152 -17.935 1.00 41.44 H new ATOM 0 HG LEU A 21 -3.672 20.239 -17.569 1.00 25.02 H new ATOM 0 HD11 LEU A 21 -2.914 21.365 -19.625 1.00 24.42 H new ATOM 0 HD12 LEU A 21 -1.688 20.237 -18.999 1.00 24.42 H new ATOM 0 HD13 LEU A 21 -2.683 19.780 -20.402 1.00 24.42 H new ATOM 0 HD21 LEU A 21 -5.313 20.920 -19.276 1.00 32.54 H new ATOM 0 HD22 LEU A 21 -5.178 19.317 -20.039 1.00 32.54 H new ATOM 0 HD23 LEU A 21 -5.842 19.467 -18.394 1.00 32.54 H new ATOM 379 N LEU A 22 -2.051 15.451 -19.148 1.00 41.34 N ATOM 380 CA LEU A 22 -0.833 14.687 -19.392 1.00 64.30 C ATOM 381 C LEU A 22 -0.932 13.905 -20.698 1.00 52.32 C ATOM 382 O LEU A 22 -0.103 14.065 -21.593 1.00 41.13 O ATOM 383 CB LEU A 22 -0.568 13.728 -18.230 1.00 22.11 C ATOM 384 CG LEU A 22 0.086 14.340 -16.990 1.00 71.14 C ATOM 385 CD1 LEU A 22 -0.162 13.467 -15.770 1.00 15.20 C ATOM 386 CD2 LEU A 22 1.578 14.533 -17.215 1.00 44.42 C ATOM 0 H LEU A 22 -2.676 15.038 -18.456 1.00 41.34 H new ATOM 0 HA LEU A 22 -0.004 15.390 -19.473 1.00 64.30 H new ATOM 0 HB2 LEU A 22 -1.516 13.279 -17.932 1.00 22.11 H new ATOM 0 HB3 LEU A 22 0.068 12.920 -18.590 1.00 22.11 H new ATOM 0 HG LEU A 22 -0.364 15.316 -16.810 1.00 71.14 H new ATOM 0 HD11 LEU A 22 0.311 13.918 -14.898 1.00 15.20 H new ATOM 0 HD12 LEU A 22 -1.235 13.380 -15.597 1.00 15.20 H new ATOM 0 HD13 LEU A 22 0.260 12.476 -15.940 1.00 15.20 H new ATOM 0 HD21 LEU A 22 2.027 14.969 -16.323 1.00 44.42 H new ATOM 0 HD22 LEU A 22 2.043 13.569 -17.421 1.00 44.42 H new ATOM 0 HD23 LEU A 22 1.735 15.200 -18.063 1.00 44.42 H new ATOM 398 N ALA A 23 -1.954 13.062 -20.801 1.00 21.44 N ATOM 399 CA ALA A 23 -2.165 12.259 -21.999 1.00 25.21 C ATOM 400 C ALA A 23 -2.137 13.126 -23.253 1.00 4.23 C ATOM 401 O ALA A 23 -1.590 12.729 -24.281 1.00 40.13 O ATOM 402 CB ALA A 23 -3.483 11.506 -21.905 1.00 14.13 C ATOM 0 H ALA A 23 -2.649 12.917 -20.069 1.00 21.44 H new ATOM 0 HA ALA A 23 -1.352 11.537 -22.070 1.00 25.21 H new ATOM 0 HB1 ALA A 23 -3.627 10.911 -22.807 1.00 14.13 H new ATOM 0 HB2 ALA A 23 -3.466 10.849 -21.035 1.00 14.13 H new ATOM 0 HB3 ALA A 23 -4.302 12.218 -21.805 1.00 14.13 H new ATOM 408 N MET A 24 -2.730 14.312 -23.160 1.00 21.22 N ATOM 409 CA MET A 24 -2.772 15.235 -24.288 1.00 1.33 C ATOM 410 C MET A 24 -1.424 15.924 -24.477 1.00 13.44 C ATOM 411 O MET A 24 -0.950 16.084 -25.602 1.00 3.30 O ATOM 412 CB MET A 24 -3.868 16.282 -24.077 1.00 21.31 C ATOM 413 CG MET A 24 -4.000 17.264 -25.229 1.00 43.32 C ATOM 414 SD MET A 24 -5.714 17.535 -25.719 1.00 2.14 S ATOM 415 CE MET A 24 -5.496 18.169 -27.379 1.00 44.43 C ATOM 0 H MET A 24 -3.188 14.656 -22.316 1.00 21.22 H new ATOM 0 HA MET A 24 -2.996 14.661 -25.187 1.00 1.33 H new ATOM 0 HB2 MET A 24 -4.821 15.774 -23.932 1.00 21.31 H new ATOM 0 HB3 MET A 24 -3.659 16.835 -23.161 1.00 21.31 H new ATOM 0 HG2 MET A 24 -3.553 18.216 -24.942 1.00 43.32 H new ATOM 0 HG3 MET A 24 -3.436 16.892 -26.085 1.00 43.32 H new ATOM 0 HE1 MET A 24 -6.471 18.385 -27.817 1.00 44.43 H new ATOM 0 HE2 MET A 24 -4.903 19.083 -27.344 1.00 44.43 H new ATOM 0 HE3 MET A 24 -4.981 17.426 -27.988 1.00 44.43 H new ATOM 425 N LEU A 25 -0.813 16.331 -23.370 1.00 25.03 N ATOM 426 CA LEU A 25 0.481 17.004 -23.414 1.00 22.44 C ATOM 427 C LEU A 25 1.487 16.197 -24.229 1.00 52.21 C ATOM 428 O LEU A 25 2.130 16.724 -25.137 1.00 52.40 O ATOM 429 CB LEU A 25 1.014 17.220 -21.996 1.00 52.51 C ATOM 430 CG LEU A 25 2.489 17.608 -21.885 1.00 72.32 C ATOM 431 CD1 LEU A 25 2.658 18.806 -20.964 1.00 24.31 C ATOM 432 CD2 LEU A 25 3.314 16.429 -21.388 1.00 54.41 C ATOM 0 H LEU A 25 -1.192 16.207 -22.431 1.00 25.03 H new ATOM 0 HA LEU A 25 0.343 17.972 -23.896 1.00 22.44 H new ATOM 0 HB2 LEU A 25 0.418 17.998 -21.520 1.00 52.51 H new ATOM 0 HB3 LEU A 25 0.856 16.304 -21.427 1.00 52.51 H new ATOM 0 HG LEU A 25 2.848 17.885 -22.876 1.00 72.32 H new ATOM 0 HD11 LEU A 25 3.714 19.068 -20.897 1.00 24.31 H new ATOM 0 HD12 LEU A 25 2.099 19.653 -21.362 1.00 24.31 H new ATOM 0 HD13 LEU A 25 2.282 18.558 -19.971 1.00 24.31 H new ATOM 0 HD21 LEU A 25 4.361 16.723 -21.315 1.00 54.41 H new ATOM 0 HD22 LEU A 25 2.954 16.121 -20.406 1.00 54.41 H new ATOM 0 HD23 LEU A 25 3.218 15.598 -22.087 1.00 54.41 H new