USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=0 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.676 K(o=-0.68,f=-4.8!) 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 -16.969 13.566 -11.188 1.00 35.31 N ATOM 187 CA ALA A 12 -16.627 12.940 -12.459 1.00 54.33 C ATOM 188 C ALA A 12 -15.696 13.830 -13.276 1.00 32.01 C ATOM 189 O ALA A 12 -14.734 13.352 -13.878 1.00 14.03 O ATOM 190 CB ALA A 12 -17.889 12.627 -13.250 1.00 12.31 C ATOM 0 HA ALA A 12 -16.103 12.008 -12.247 1.00 54.33 H new ATOM 0 HB1 ALA A 12 -17.618 12.160 -14.197 1.00 12.31 H new ATOM 0 HB2 ALA A 12 -18.519 11.947 -12.676 1.00 12.31 H new ATOM 0 HB3 ALA A 12 -18.435 13.550 -13.444 1.00 12.31 H new ATOM 196 N PHE A 13 -15.988 15.126 -13.293 1.00 55.20 N ATOM 197 CA PHE A 13 -15.178 16.083 -14.038 1.00 21.24 C ATOM 198 C PHE A 13 -13.720 16.023 -13.592 1.00 64.23 C ATOM 199 O PHE A 13 -12.833 15.676 -14.373 1.00 54.14 O ATOM 200 CB PHE A 13 -15.722 17.500 -13.849 1.00 54.35 C ATOM 201 CG PHE A 13 -15.265 18.464 -14.907 1.00 64.41 C ATOM 202 CD1 PHE A 13 -15.864 18.478 -16.156 1.00 61.32 C ATOM 203 CD2 PHE A 13 -14.235 19.355 -14.652 1.00 64.42 C ATOM 204 CE1 PHE A 13 -15.445 19.363 -17.132 1.00 13.14 C ATOM 205 CE2 PHE A 13 -13.812 20.243 -15.623 1.00 71.54 C ATOM 206 CZ PHE A 13 -14.417 20.246 -16.865 1.00 33.00 C ATOM 0 H PHE A 13 -16.780 15.538 -12.799 1.00 55.20 H new ATOM 0 HA PHE A 13 -15.229 15.820 -15.095 1.00 21.24 H new ATOM 0 HB2 PHE A 13 -16.811 17.465 -13.847 1.00 54.35 H new ATOM 0 HB3 PHE A 13 -15.413 17.872 -12.872 1.00 54.35 H new ATOM 0 HD1 PHE A 13 -16.668 17.789 -16.370 1.00 61.32 H new ATOM 0 HD2 PHE A 13 -13.757 19.356 -13.683 1.00 64.42 H new ATOM 0 HE1 PHE A 13 -15.921 19.364 -18.102 1.00 13.14 H new ATOM 0 HE2 PHE A 13 -13.009 20.934 -15.411 1.00 71.54 H new ATOM 0 HZ PHE A 13 -14.087 20.938 -17.626 1.00 33.00 H new ATOM 216 N LYS A 14 -13.478 16.364 -12.331 1.00 60.11 N ATOM 217 CA LYS A 14 -12.129 16.349 -11.779 1.00 65.00 C ATOM 218 C LYS A 14 -11.476 14.984 -11.974 1.00 42.34 C ATOM 219 O LYS A 14 -10.289 14.894 -12.287 1.00 21.33 O ATOM 220 CB LYS A 14 -12.160 16.703 -10.290 1.00 74.54 C ATOM 221 CG LYS A 14 -10.788 16.719 -9.640 1.00 0.52 C ATOM 222 CD LYS A 14 -10.635 17.897 -8.692 1.00 45.43 C ATOM 223 CE LYS A 14 -11.260 17.607 -7.337 1.00 13.54 C ATOM 224 NZ LYS A 14 -12.592 18.258 -7.190 1.00 30.40 N ATOM 0 H LYS A 14 -14.200 16.654 -11.671 1.00 60.11 H new ATOM 0 HA LYS A 14 -11.538 17.095 -12.311 1.00 65.00 H new ATOM 0 HB2 LYS A 14 -12.622 17.683 -10.168 1.00 74.54 H new ATOM 0 HB3 LYS A 14 -12.792 15.985 -9.768 1.00 74.54 H new ATOM 0 HG2 LYS A 14 -10.632 15.789 -9.094 1.00 0.52 H new ATOM 0 HG3 LYS A 14 -10.019 16.769 -10.411 1.00 0.52 H new ATOM 0 HD2 LYS A 14 -9.577 18.127 -8.564 1.00 45.43 H new ATOM 0 HD3 LYS A 14 -11.103 18.780 -9.128 1.00 45.43 H new ATOM 0 HE2 LYS A 14 -11.366 16.530 -7.209 1.00 13.54 H new ATOM 0 HE3 LYS A 14 -10.595 17.958 -6.548 1.00 13.54 H new ATOM 0 HZ1 LYS A 14 -12.985 18.036 -6.253 1.00 30.40 H new ATOM 0 HZ2 LYS A 14 -12.487 19.288 -7.287 1.00 30.40 H new ATOM 0 HZ3 LYS A 14 -13.234 17.904 -7.927 1.00 30.40 H new ATOM 238 N GLN A 15 -12.259 13.927 -11.790 1.00 33.33 N ATOM 239 CA GLN A 15 -11.756 12.567 -11.947 1.00 12.23 C ATOM 240 C GLN A 15 -11.148 12.368 -13.331 1.00 41.31 C ATOM 241 O GLN A 15 -10.085 11.764 -13.472 1.00 22.24 O ATOM 242 CB GLN A 15 -12.881 11.555 -11.721 1.00 0.32 C ATOM 243 CG GLN A 15 -13.178 11.293 -10.253 1.00 42.31 C ATOM 244 CD GLN A 15 -14.361 10.367 -10.053 1.00 70.03 C ATOM 245 OE1 GLN A 15 -15.317 10.386 -10.829 1.00 13.42 O ATOM 246 NE2 GLN A 15 -14.303 9.548 -9.009 1.00 43.43 N ATOM 0 H GLN A 15 -13.244 13.985 -11.532 1.00 33.33 H new ATOM 0 HA GLN A 15 -10.977 12.406 -11.201 1.00 12.23 H new ATOM 0 HB2 GLN A 15 -13.787 11.917 -12.207 1.00 0.32 H new ATOM 0 HB3 GLN A 15 -12.614 10.614 -12.203 1.00 0.32 H new ATOM 0 HG2 GLN A 15 -12.297 10.858 -9.780 1.00 42.31 H new ATOM 0 HG3 GLN A 15 -13.374 12.241 -9.751 1.00 42.31 H new ATOM 0 HE21 GLN A 15 -13.491 9.566 -8.391 1.00 43.43 H new ATOM 0 HE22 GLN A 15 -15.070 8.901 -8.825 1.00 43.43 H new ATOM 255 N ARG A 16 -11.829 12.881 -14.351 1.00 35.44 N ATOM 256 CA ARG A 16 -11.357 12.758 -15.724 1.00 62.33 C ATOM 257 C ARG A 16 -10.181 13.696 -15.981 1.00 31.04 C ATOM 258 O ARG A 16 -9.177 13.302 -16.575 1.00 11.44 O ATOM 259 CB ARG A 16 -12.490 13.063 -16.705 1.00 51.14 C ATOM 260 CG ARG A 16 -13.395 11.873 -16.980 1.00 41.13 C ATOM 261 CD ARG A 16 -14.733 12.312 -17.554 1.00 70.44 C ATOM 262 NE ARG A 16 -14.988 11.717 -18.864 1.00 0.41 N ATOM 263 CZ ARG A 16 -15.360 10.454 -19.038 1.00 13.23 C ATOM 264 NH1 ARG A 16 -15.521 9.657 -17.991 1.00 22.23 N ATOM 265 NH2 ARG A 16 -15.574 9.986 -20.261 1.00 44.51 N ATOM 0 H ARG A 16 -12.710 13.386 -14.252 1.00 35.44 H new ATOM 0 HA ARG A 16 -11.021 11.732 -15.875 1.00 62.33 H new ATOM 0 HB2 ARG A 16 -13.091 13.882 -16.309 1.00 51.14 H new ATOM 0 HB3 ARG A 16 -12.061 13.408 -17.646 1.00 51.14 H new ATOM 0 HG2 ARG A 16 -12.904 11.194 -17.677 1.00 41.13 H new ATOM 0 HG3 ARG A 16 -13.559 11.318 -16.056 1.00 41.13 H new ATOM 0 HD2 ARG A 16 -15.532 12.032 -16.867 1.00 70.44 H new ATOM 0 HD3 ARG A 16 -14.752 13.398 -17.639 1.00 70.44 H new ATOM 0 HE ARG A 16 -14.874 12.304 -19.690 1.00 0.41 H new ATOM 0 HH11 ARG A 16 -15.359 10.013 -17.049 1.00 22.23 H new ATOM 0 HH12 ARG A 16 -15.807 8.687 -18.127 1.00 22.23 H new ATOM 0 HH21 ARG A 16 -15.453 10.596 -21.069 1.00 44.51 H new ATOM 0 HH22 ARG A 16 -15.860 9.016 -20.393 1.00 44.51 H new ATOM 279 N VAL A 17 -10.313 14.939 -15.529 1.00 13.20 N ATOM 280 CA VAL A 17 -9.262 15.934 -15.709 1.00 33.43 C ATOM 281 C VAL A 17 -7.917 15.405 -15.223 1.00 51.43 C ATOM 282 O VAL A 17 -6.885 15.628 -15.857 1.00 62.03 O ATOM 283 CB VAL A 17 -9.590 17.238 -14.959 1.00 10.44 C ATOM 284 CG1 VAL A 17 -8.468 18.251 -15.133 1.00 34.10 C ATOM 285 CG2 VAL A 17 -10.915 17.810 -15.439 1.00 52.32 C ATOM 0 H VAL A 17 -11.137 15.281 -15.035 1.00 13.20 H new ATOM 0 HA VAL A 17 -9.203 16.143 -16.777 1.00 33.43 H new ATOM 0 HB VAL A 17 -9.682 17.012 -13.897 1.00 10.44 H new ATOM 0 HG11 VAL A 17 -8.718 19.166 -14.596 1.00 34.10 H new ATOM 0 HG12 VAL A 17 -7.541 17.839 -14.736 1.00 34.10 H new ATOM 0 HG13 VAL A 17 -8.341 18.475 -16.192 1.00 34.10 H new ATOM 0 HG21 VAL A 17 -11.131 18.731 -14.898 1.00 52.32 H new ATOM 0 HG22 VAL A 17 -10.855 18.022 -16.507 1.00 52.32 H new ATOM 0 HG23 VAL A 17 -11.711 17.088 -15.257 1.00 52.32 H new ATOM 295 N LEU A 18 -7.935 14.704 -14.095 1.00 54.12 N ATOM 296 CA LEU A 18 -6.716 14.142 -13.524 1.00 15.44 C ATOM 297 C LEU A 18 -5.953 13.327 -14.563 1.00 34.15 C ATOM 298 O LEU A 18 -4.730 13.418 -14.663 1.00 42.44 O ATOM 299 CB LEU A 18 -7.053 13.265 -12.317 1.00 1.04 C ATOM 300 CG LEU A 18 -5.861 12.743 -11.513 1.00 72.13 C ATOM 301 CD1 LEU A 18 -5.279 13.847 -10.644 1.00 64.42 C ATOM 302 CD2 LEU A 18 -6.273 11.552 -10.661 1.00 35.23 C ATOM 0 H LEU A 18 -8.780 14.511 -13.558 1.00 54.12 H new ATOM 0 HA LEU A 18 -6.081 14.967 -13.200 1.00 15.44 H new ATOM 0 HB2 LEU A 18 -7.696 13.836 -11.647 1.00 1.04 H new ATOM 0 HB3 LEU A 18 -7.633 12.410 -12.665 1.00 1.04 H new ATOM 0 HG LEU A 18 -5.091 12.415 -12.212 1.00 72.13 H new ATOM 0 HD11 LEU A 18 -4.432 13.457 -10.079 1.00 64.42 H new ATOM 0 HD12 LEU A 18 -4.946 14.670 -11.276 1.00 64.42 H new ATOM 0 HD13 LEU A 18 -6.041 14.206 -9.953 1.00 64.42 H new ATOM 0 HD21 LEU A 18 -5.412 11.194 -10.096 1.00 35.23 H new ATOM 0 HD22 LEU A 18 -7.060 11.854 -9.970 1.00 35.23 H new ATOM 0 HD23 LEU A 18 -6.642 10.754 -11.305 1.00 35.23 H new ATOM 314 N LYS A 19 -6.684 12.530 -15.335 1.00 53.41 N ATOM 315 CA LYS A 19 -6.078 11.701 -16.370 1.00 33.33 C ATOM 316 C LYS A 19 -5.869 12.498 -17.653 1.00 62.21 C ATOM 317 O LYS A 19 -4.895 12.284 -18.376 1.00 35.31 O ATOM 318 CB LYS A 19 -6.957 10.480 -16.653 1.00 23.23 C ATOM 319 CG LYS A 19 -6.598 9.265 -15.814 1.00 53.21 C ATOM 320 CD LYS A 19 -7.394 9.227 -14.520 1.00 24.31 C ATOM 321 CE LYS A 19 -7.248 7.886 -13.816 1.00 4.43 C ATOM 322 NZ LYS A 19 -8.301 7.685 -12.782 1.00 44.41 N ATOM 0 H LYS A 19 -7.698 12.441 -15.263 1.00 53.41 H new ATOM 0 HA LYS A 19 -5.106 11.366 -16.009 1.00 33.33 H new ATOM 0 HB2 LYS A 19 -7.999 10.743 -16.470 1.00 23.23 H new ATOM 0 HB3 LYS A 19 -6.874 10.220 -17.708 1.00 23.23 H new ATOM 0 HG2 LYS A 19 -6.788 8.357 -16.386 1.00 53.21 H new ATOM 0 HG3 LYS A 19 -5.532 9.281 -15.586 1.00 53.21 H new ATOM 0 HD2 LYS A 19 -7.055 10.025 -13.859 1.00 24.31 H new ATOM 0 HD3 LYS A 19 -8.446 9.415 -14.733 1.00 24.31 H new ATOM 0 HE2 LYS A 19 -7.302 7.082 -14.550 1.00 4.43 H new ATOM 0 HE3 LYS A 19 -6.265 7.826 -13.350 1.00 4.43 H new ATOM 0 HZ1 LYS A 19 -8.167 6.760 -12.325 1.00 44.41 H new ATOM 0 HZ2 LYS A 19 -8.234 8.437 -12.067 1.00 44.41 H new ATOM 0 HZ3 LYS A 19 -9.239 7.717 -13.231 1.00 44.41 H new ATOM 336 N ARG A 20 -6.787 13.418 -17.929 1.00 41.23 N ATOM 337 CA ARG A 20 -6.702 14.247 -19.125 1.00 41.34 C ATOM 338 C ARG A 20 -5.343 14.936 -19.214 1.00 60.33 C ATOM 339 O ARG A 20 -4.720 14.969 -20.277 1.00 12.34 O ATOM 340 CB ARG A 20 -7.817 15.294 -19.126 1.00 50.53 C ATOM 341 CG ARG A 20 -8.261 15.711 -20.519 1.00 63.42 C ATOM 342 CD ARG A 20 -9.130 14.645 -21.168 1.00 55.53 C ATOM 343 NE ARG A 20 -8.365 13.788 -22.069 1.00 21.43 N ATOM 344 CZ ARG A 20 -8.039 14.130 -23.310 1.00 3.30 C ATOM 345 NH1 ARG A 20 -8.409 15.307 -23.795 1.00 52.14 N ATOM 346 NH2 ARG A 20 -7.340 13.295 -24.068 1.00 40.13 N ATOM 0 H ARG A 20 -7.598 13.608 -17.341 1.00 41.23 H new ATOM 0 HA ARG A 20 -6.820 13.600 -19.994 1.00 41.34 H new ATOM 0 HB2 ARG A 20 -8.676 14.898 -18.584 1.00 50.53 H new ATOM 0 HB3 ARG A 20 -7.476 16.176 -18.584 1.00 50.53 H new ATOM 0 HG2 ARG A 20 -8.815 16.648 -20.460 1.00 63.42 H new ATOM 0 HG3 ARG A 20 -7.385 15.897 -21.141 1.00 63.42 H new ATOM 0 HD2 ARG A 20 -9.593 14.034 -20.393 1.00 55.53 H new ATOM 0 HD3 ARG A 20 -9.938 15.124 -21.722 1.00 55.53 H new ATOM 0 HE ARG A 20 -8.064 12.876 -21.726 1.00 21.43 H new ATOM 0 HH11 ARG A 20 -8.945 15.952 -23.215 1.00 52.14 H new ATOM 0 HH12 ARG A 20 -8.157 15.568 -24.749 1.00 52.14 H new ATOM 0 HH21 ARG A 20 -7.052 12.389 -23.698 1.00 40.13 H new ATOM 0 HH22 ARG A 20 -7.090 13.559 -25.021 1.00 40.13 H new ATOM 360 N LEU A 21 -4.889 15.484 -18.093 1.00 10.03 N ATOM 361 CA LEU A 21 -3.604 16.173 -18.043 1.00 61.53 C ATOM 362 C LEU A 21 -2.485 15.276 -18.564 1.00 74.15 C ATOM 363 O LEU A 21 -1.527 15.752 -19.174 1.00 24.20 O ATOM 364 CB LEU A 21 -3.294 16.614 -16.612 1.00 31.22 C ATOM 365 CG LEU A 21 -3.480 18.102 -16.313 1.00 65.11 C ATOM 366 CD1 LEU A 21 -2.486 18.934 -17.109 1.00 21.11 C ATOM 367 CD2 LEU A 21 -4.906 18.534 -16.620 1.00 70.20 C ATOM 0 H LEU A 21 -5.392 15.465 -17.206 1.00 10.03 H new ATOM 0 HA LEU A 21 -3.667 17.054 -18.682 1.00 61.53 H new ATOM 0 HB2 LEU A 21 -3.929 16.045 -15.932 1.00 31.22 H new ATOM 0 HB3 LEU A 21 -2.262 16.345 -16.385 1.00 31.22 H new ATOM 0 HG LEU A 21 -3.293 18.266 -15.252 1.00 65.11 H new ATOM 0 HD11 LEU A 21 -2.633 19.990 -16.884 1.00 21.11 H new ATOM 0 HD12 LEU A 21 -1.470 18.643 -16.840 1.00 21.11 H new ATOM 0 HD13 LEU A 21 -2.641 18.765 -18.175 1.00 21.11 H new ATOM 0 HD21 LEU A 21 -5.020 19.596 -16.401 1.00 70.20 H new ATOM 0 HD22 LEU A 21 -5.121 18.356 -17.673 1.00 70.20 H new ATOM 0 HD23 LEU A 21 -5.600 17.961 -16.006 1.00 70.20 H new ATOM 379 N LEU A 22 -2.615 13.976 -18.323 1.00 11.12 N ATOM 380 CA LEU A 22 -1.616 13.011 -18.770 1.00 13.42 C ATOM 381 C LEU A 22 -1.762 12.728 -20.262 1.00 2.54 C ATOM 382 O LEU A 22 -0.821 12.914 -21.033 1.00 72.41 O ATOM 383 CB LEU A 22 -1.746 11.709 -17.977 1.00 43.42 C ATOM 384 CG LEU A 22 -1.105 11.702 -16.589 1.00 4.30 C ATOM 385 CD1 LEU A 22 -2.122 11.297 -15.533 1.00 42.24 C ATOM 386 CD2 LEU A 22 0.096 10.768 -16.561 1.00 5.30 C ATOM 0 H LEU A 22 -3.402 13.566 -17.821 1.00 11.12 H new ATOM 0 HA LEU A 22 -0.629 13.439 -18.595 1.00 13.42 H new ATOM 0 HB2 LEU A 22 -2.806 11.478 -17.867 1.00 43.42 H new ATOM 0 HB3 LEU A 22 -1.304 10.904 -18.564 1.00 43.42 H new ATOM 0 HG LEU A 22 -0.761 12.711 -16.364 1.00 4.30 H new ATOM 0 HD11 LEU A 22 -1.647 11.298 -14.552 1.00 42.24 H new ATOM 0 HD12 LEU A 22 -2.951 12.005 -15.536 1.00 42.24 H new ATOM 0 HD13 LEU A 22 -2.497 10.298 -15.754 1.00 42.24 H new ATOM 0 HD21 LEU A 22 0.540 10.776 -15.565 1.00 5.30 H new ATOM 0 HD22 LEU A 22 -0.224 9.756 -16.808 1.00 5.30 H new ATOM 0 HD23 LEU A 22 0.834 11.103 -17.290 1.00 5.30 H new ATOM 398 N ALA A 23 -2.948 12.281 -20.661 1.00 22.22 N ATOM 399 CA ALA A 23 -3.218 11.977 -22.060 1.00 61.35 C ATOM 400 C ALA A 23 -2.821 13.141 -22.962 1.00 13.13 C ATOM 401 O ALA A 23 -2.280 12.940 -24.049 1.00 13.44 O ATOM 402 CB ALA A 23 -4.688 11.635 -22.252 1.00 52.42 C ATOM 0 H ALA A 23 -3.737 12.121 -20.035 1.00 22.22 H new ATOM 0 HA ALA A 23 -2.616 11.113 -22.341 1.00 61.35 H new ATOM 0 HB1 ALA A 23 -4.875 11.410 -23.302 1.00 52.42 H new ATOM 0 HB2 ALA A 23 -4.942 10.767 -21.644 1.00 52.42 H new ATOM 0 HB3 ALA A 23 -5.302 12.483 -21.948 1.00 52.42 H new ATOM 408 N MET A 24 -3.095 14.358 -22.503 1.00 3.10 N ATOM 409 CA MET A 24 -2.765 15.555 -23.269 1.00 33.33 C ATOM 410 C MET A 24 -1.273 15.859 -23.187 1.00 21.03 C ATOM 411 O MET A 24 -0.646 16.215 -24.185 1.00 62.14 O ATOM 412 CB MET A 24 -3.570 16.751 -22.757 1.00 74.03 C ATOM 413 CG MET A 24 -3.417 17.997 -23.614 1.00 14.31 C ATOM 414 SD MET A 24 -4.221 19.440 -22.890 1.00 43.43 S ATOM 415 CE MET A 24 -3.163 20.754 -23.493 1.00 1.33 C ATOM 0 H MET A 24 -3.544 14.541 -21.606 1.00 3.10 H new ATOM 0 HA MET A 24 -3.023 15.372 -24.312 1.00 33.33 H new ATOM 0 HB2 MET A 24 -4.624 16.477 -22.713 1.00 74.03 H new ATOM 0 HB3 MET A 24 -3.257 16.980 -21.738 1.00 74.03 H new ATOM 0 HG2 MET A 24 -2.357 18.209 -23.755 1.00 14.31 H new ATOM 0 HG3 MET A 24 -3.838 17.808 -24.601 1.00 14.31 H new ATOM 0 HE1 MET A 24 -3.531 21.713 -23.129 1.00 1.33 H new ATOM 0 HE2 MET A 24 -2.146 20.596 -23.134 1.00 1.33 H new ATOM 0 HE3 MET A 24 -3.168 20.754 -24.583 1.00 1.33 H new ATOM 425 N LEU A 25 -0.710 15.717 -21.992 1.00 44.20 N ATOM 426 CA LEU A 25 0.710 15.977 -21.780 1.00 1.22 C ATOM 427 C LEU A 25 1.561 15.210 -22.787 1.00 32.32 C ATOM 428 O LEU A 25 2.405 15.789 -23.470 1.00 41.02 O ATOM 429 CB LEU A 25 1.112 15.590 -20.356 1.00 3.44 C ATOM 430 CG LEU A 25 2.614 15.519 -20.078 1.00 63.43 C ATOM 431 CD1 LEU A 25 3.242 16.900 -20.177 1.00 11.35 C ATOM 432 CD2 LEU A 25 2.875 14.908 -18.709 1.00 3.30 C ATOM 0 H LEU A 25 -1.215 15.423 -21.156 1.00 44.20 H new ATOM 0 HA LEU A 25 0.884 17.043 -21.923 1.00 1.22 H new ATOM 0 HB2 LEU A 25 0.669 16.309 -19.667 1.00 3.44 H new ATOM 0 HB3 LEU A 25 0.674 14.618 -20.128 1.00 3.44 H new ATOM 0 HG LEU A 25 3.073 14.880 -20.832 1.00 63.43 H new ATOM 0 HD11 LEU A 25 4.311 16.829 -19.976 1.00 11.35 H new ATOM 0 HD12 LEU A 25 3.087 17.299 -21.179 1.00 11.35 H new ATOM 0 HD13 LEU A 25 2.779 17.564 -19.447 1.00 11.35 H new ATOM 0 HD21 LEU A 25 3.949 14.865 -18.528 1.00 3.30 H new ATOM 0 HD22 LEU A 25 2.402 15.520 -17.941 1.00 3.30 H new ATOM 0 HD23 LEU A 25 2.461 13.900 -18.676 1.00 3.30 H new