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= -0.0304 K(o=-0.03,f=-1.6!) 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 -15.201 12.826 -9.849 1.00 43.33 N ATOM 187 CA ALA A 12 -14.626 12.050 -10.941 1.00 55.24 C ATOM 188 C ALA A 12 -14.315 12.938 -12.141 1.00 51.14 C ATOM 189 O ALA A 12 -13.283 12.779 -12.793 1.00 63.31 O ATOM 190 CB ALA A 12 -15.571 10.927 -11.344 1.00 43.22 C ATOM 0 HA ALA A 12 -13.690 11.615 -10.592 1.00 55.24 H new ATOM 0 HB1 ALA A 12 -15.130 10.355 -12.160 1.00 43.22 H new ATOM 0 HB2 ALA A 12 -15.740 10.270 -10.491 1.00 43.22 H new ATOM 0 HB3 ALA A 12 -16.521 11.350 -11.670 1.00 43.22 H new ATOM 196 N PHE A 13 -15.214 13.873 -12.429 1.00 14.33 N ATOM 197 CA PHE A 13 -15.036 14.786 -13.552 1.00 72.11 C ATOM 198 C PHE A 13 -13.721 15.550 -13.429 1.00 13.24 C ATOM 199 O PHE A 13 -12.827 15.409 -14.263 1.00 24.15 O ATOM 200 CB PHE A 13 -16.206 15.769 -13.628 1.00 43.52 C ATOM 201 CG PHE A 13 -16.345 16.433 -14.968 1.00 44.33 C ATOM 202 CD1 PHE A 13 -16.662 15.691 -16.094 1.00 64.24 C ATOM 203 CD2 PHE A 13 -16.159 17.800 -15.102 1.00 23.20 C ATOM 204 CE1 PHE A 13 -16.789 16.299 -17.329 1.00 11.12 C ATOM 205 CE2 PHE A 13 -16.285 18.414 -16.334 1.00 33.21 C ATOM 206 CZ PHE A 13 -16.602 17.662 -17.449 1.00 10.45 C ATOM 0 H PHE A 13 -16.074 14.018 -11.900 1.00 14.33 H new ATOM 0 HA PHE A 13 -15.008 14.195 -14.467 1.00 72.11 H new ATOM 0 HB2 PHE A 13 -17.130 15.240 -13.396 1.00 43.52 H new ATOM 0 HB3 PHE A 13 -16.077 16.535 -12.863 1.00 43.52 H new ATOM 0 HD1 PHE A 13 -16.812 14.625 -16.006 1.00 64.24 H new ATOM 0 HD2 PHE A 13 -15.913 18.393 -14.233 1.00 23.20 H new ATOM 0 HE1 PHE A 13 -17.034 15.708 -18.199 1.00 11.12 H new ATOM 0 HE2 PHE A 13 -16.136 19.480 -16.425 1.00 33.21 H new ATOM 0 HZ PHE A 13 -16.703 18.139 -18.413 1.00 10.45 H new ATOM 216 N LYS A 14 -13.612 16.362 -12.382 1.00 63.51 N ATOM 217 CA LYS A 14 -12.407 17.149 -12.147 1.00 33.14 C ATOM 218 C LYS A 14 -11.186 16.246 -12.003 1.00 53.03 C ATOM 219 O LYS A 14 -10.075 16.629 -12.366 1.00 44.40 O ATOM 220 CB LYS A 14 -12.571 18.006 -10.890 1.00 13.24 C ATOM 221 CG LYS A 14 -11.374 18.894 -10.599 1.00 0.34 C ATOM 222 CD LYS A 14 -11.500 20.243 -11.287 1.00 43.00 C ATOM 223 CE LYS A 14 -10.140 20.895 -11.489 1.00 72.51 C ATOM 224 NZ LYS A 14 -10.226 22.097 -12.363 1.00 41.12 N ATOM 0 H LYS A 14 -14.344 16.492 -11.683 1.00 63.51 H new ATOM 0 HA LYS A 14 -12.255 17.801 -13.007 1.00 33.14 H new ATOM 0 HB2 LYS A 14 -13.458 18.630 -10.999 1.00 13.24 H new ATOM 0 HB3 LYS A 14 -12.744 17.353 -10.035 1.00 13.24 H new ATOM 0 HG2 LYS A 14 -11.282 19.041 -9.523 1.00 0.34 H new ATOM 0 HG3 LYS A 14 -10.462 18.398 -10.933 1.00 0.34 H new ATOM 0 HD2 LYS A 14 -11.991 20.116 -12.252 1.00 43.00 H new ATOM 0 HD3 LYS A 14 -12.134 20.899 -10.691 1.00 43.00 H new ATOM 0 HE2 LYS A 14 -9.726 21.178 -10.521 1.00 72.51 H new ATOM 0 HE3 LYS A 14 -9.453 20.173 -11.931 1.00 72.51 H new ATOM 0 HZ1 LYS A 14 -9.279 22.512 -12.476 1.00 41.12 H new ATOM 0 HZ2 LYS A 14 -10.597 21.823 -13.295 1.00 41.12 H new ATOM 0 HZ3 LYS A 14 -10.861 22.797 -11.929 1.00 41.12 H new ATOM 238 N GLN A 15 -11.402 15.046 -11.474 1.00 51.10 N ATOM 239 CA GLN A 15 -10.318 14.089 -11.284 1.00 53.33 C ATOM 240 C GLN A 15 -9.660 13.742 -12.615 1.00 64.03 C ATOM 241 O GLN A 15 -8.434 13.731 -12.728 1.00 43.21 O ATOM 242 CB GLN A 15 -10.843 12.818 -10.614 1.00 53.34 C ATOM 243 CG GLN A 15 -11.012 12.949 -9.109 1.00 54.14 C ATOM 244 CD GLN A 15 -9.709 12.766 -8.358 1.00 2.25 C ATOM 245 OE1 GLN A 15 -8.691 12.390 -8.939 1.00 43.13 O ATOM 246 NE2 GLN A 15 -9.733 13.032 -7.057 1.00 1.03 N ATOM 0 H GLN A 15 -12.317 14.713 -11.170 1.00 51.10 H new ATOM 0 HA GLN A 15 -9.570 14.549 -10.638 1.00 53.33 H new ATOM 0 HB2 GLN A 15 -11.803 12.554 -11.057 1.00 53.34 H new ATOM 0 HB3 GLN A 15 -10.158 11.997 -10.824 1.00 53.34 H new ATOM 0 HG2 GLN A 15 -11.426 13.931 -8.878 1.00 54.14 H new ATOM 0 HG3 GLN A 15 -11.734 12.209 -8.762 1.00 54.14 H new ATOM 0 HE21 GLN A 15 -10.599 13.341 -6.616 1.00 1.03 H new ATOM 0 HE22 GLN A 15 -8.885 12.927 -6.499 1.00 1.03 H new ATOM 255 N ARG A 16 -10.482 13.458 -13.620 1.00 45.24 N ATOM 256 CA ARG A 16 -9.978 13.109 -14.943 1.00 74.33 C ATOM 257 C ARG A 16 -9.413 14.336 -15.652 1.00 11.33 C ATOM 258 O ARG A 16 -8.321 14.291 -16.219 1.00 14.11 O ATOM 259 CB ARG A 16 -11.092 12.487 -15.788 1.00 30.00 C ATOM 260 CG ARG A 16 -11.725 11.260 -15.153 1.00 61.51 C ATOM 261 CD ARG A 16 -13.025 10.881 -15.846 1.00 43.50 C ATOM 262 NE ARG A 16 -14.195 11.322 -15.092 1.00 32.43 N ATOM 263 CZ ARG A 16 -15.413 11.416 -15.614 1.00 1.42 C ATOM 264 NH1 ARG A 16 -15.619 11.103 -16.886 1.00 2.24 N ATOM 265 NH2 ARG A 16 -16.428 11.825 -14.863 1.00 70.21 N ATOM 0 H ARG A 16 -11.499 13.463 -13.543 1.00 45.24 H new ATOM 0 HA ARG A 16 -9.176 12.382 -14.818 1.00 74.33 H new ATOM 0 HB2 ARG A 16 -11.865 13.235 -15.962 1.00 30.00 H new ATOM 0 HB3 ARG A 16 -10.688 12.214 -16.763 1.00 30.00 H new ATOM 0 HG2 ARG A 16 -11.028 10.423 -15.202 1.00 61.51 H new ATOM 0 HG3 ARG A 16 -11.917 11.453 -14.098 1.00 61.51 H new ATOM 0 HD2 ARG A 16 -13.047 11.324 -16.842 1.00 43.50 H new ATOM 0 HD3 ARG A 16 -13.064 9.800 -15.977 1.00 43.50 H new ATOM 0 HE ARG A 16 -14.070 11.572 -14.111 1.00 32.43 H new ATOM 0 HH11 ARG A 16 -14.841 10.789 -17.466 1.00 2.24 H new ATOM 0 HH12 ARG A 16 -16.555 11.176 -17.284 1.00 2.24 H new ATOM 0 HH21 ARG A 16 -16.273 12.067 -13.884 1.00 70.21 H new ATOM 0 HH22 ARG A 16 -17.363 11.897 -15.264 1.00 70.21 H new ATOM 279 N VAL A 17 -10.164 15.433 -15.615 1.00 72.53 N ATOM 280 CA VAL A 17 -9.738 16.673 -16.253 1.00 33.41 C ATOM 281 C VAL A 17 -8.331 17.061 -15.815 1.00 23.35 C ATOM 282 O VAL A 17 -7.524 17.526 -16.620 1.00 42.43 O ATOM 283 CB VAL A 17 -10.702 17.830 -15.930 1.00 32.34 C ATOM 284 CG1 VAL A 17 -10.315 19.080 -16.705 1.00 21.13 C ATOM 285 CG2 VAL A 17 -12.138 17.427 -16.233 1.00 45.51 C ATOM 0 H VAL A 17 -11.070 15.488 -15.150 1.00 72.53 H new ATOM 0 HA VAL A 17 -9.744 16.494 -17.328 1.00 33.41 H new ATOM 0 HB VAL A 17 -10.629 18.055 -14.866 1.00 32.34 H new ATOM 0 HG11 VAL A 17 -11.007 19.887 -16.464 1.00 21.13 H new ATOM 0 HG12 VAL A 17 -9.302 19.378 -16.433 1.00 21.13 H new ATOM 0 HG13 VAL A 17 -10.358 18.873 -17.774 1.00 21.13 H new ATOM 0 HG21 VAL A 17 -12.806 18.256 -15.999 1.00 45.51 H new ATOM 0 HG22 VAL A 17 -12.230 17.174 -17.289 1.00 45.51 H new ATOM 0 HG23 VAL A 17 -12.408 16.562 -15.628 1.00 45.51 H new ATOM 295 N LEU A 18 -8.041 16.866 -14.533 1.00 35.33 N ATOM 296 CA LEU A 18 -6.730 17.195 -13.986 1.00 23.23 C ATOM 297 C LEU A 18 -5.620 16.542 -14.803 1.00 44.23 C ATOM 298 O LEU A 18 -4.589 17.158 -15.074 1.00 44.40 O ATOM 299 CB LEU A 18 -6.636 16.745 -12.527 1.00 32.32 C ATOM 300 CG LEU A 18 -5.370 17.159 -11.776 1.00 61.24 C ATOM 301 CD1 LEU A 18 -5.725 17.820 -10.454 1.00 33.13 C ATOM 302 CD2 LEU A 18 -4.468 15.955 -11.548 1.00 23.13 C ATOM 0 H LEU A 18 -8.697 16.481 -13.853 1.00 35.33 H new ATOM 0 HA LEU A 18 -6.605 18.277 -14.035 1.00 23.23 H new ATOM 0 HB2 LEU A 18 -7.498 17.140 -11.990 1.00 32.32 H new ATOM 0 HB3 LEU A 18 -6.713 15.658 -12.497 1.00 32.32 H new ATOM 0 HG LEU A 18 -4.829 17.883 -12.386 1.00 61.24 H new ATOM 0 HD11 LEU A 18 -4.811 18.108 -9.934 1.00 33.13 H new ATOM 0 HD12 LEU A 18 -6.330 18.707 -10.642 1.00 33.13 H new ATOM 0 HD13 LEU A 18 -6.289 17.120 -9.837 1.00 33.13 H new ATOM 0 HD21 LEU A 18 -3.572 16.268 -11.012 1.00 23.13 H new ATOM 0 HD22 LEU A 18 -5.000 15.208 -10.959 1.00 23.13 H new ATOM 0 HD23 LEU A 18 -4.185 15.525 -12.509 1.00 23.13 H new ATOM 314 N LYS A 19 -5.838 15.292 -15.196 1.00 60.20 N ATOM 315 CA LYS A 19 -4.859 14.555 -15.986 1.00 45.31 C ATOM 316 C LYS A 19 -5.004 14.877 -17.470 1.00 60.31 C ATOM 317 O LYS A 19 -4.015 14.938 -18.201 1.00 54.22 O ATOM 318 CB LYS A 19 -5.019 13.050 -15.761 1.00 52.13 C ATOM 319 CG LYS A 19 -4.115 12.498 -14.674 1.00 25.45 C ATOM 320 CD LYS A 19 -4.543 11.104 -14.246 1.00 54.00 C ATOM 321 CE LYS A 19 -3.356 10.157 -14.163 1.00 34.41 C ATOM 322 NZ LYS A 19 -3.422 9.290 -12.953 1.00 41.34 N ATOM 0 H LYS A 19 -6.686 14.767 -14.980 1.00 60.20 H new ATOM 0 HA LYS A 19 -3.864 14.860 -15.662 1.00 45.31 H new ATOM 0 HB2 LYS A 19 -6.056 12.838 -15.501 1.00 52.13 H new ATOM 0 HB3 LYS A 19 -4.811 12.527 -16.695 1.00 52.13 H new ATOM 0 HG2 LYS A 19 -3.087 12.469 -15.035 1.00 25.45 H new ATOM 0 HG3 LYS A 19 -4.132 13.165 -13.812 1.00 25.45 H new ATOM 0 HD2 LYS A 19 -5.037 11.156 -13.276 1.00 54.00 H new ATOM 0 HD3 LYS A 19 -5.273 10.713 -14.955 1.00 54.00 H new ATOM 0 HE2 LYS A 19 -3.326 9.533 -15.056 1.00 34.41 H new ATOM 0 HE3 LYS A 19 -2.431 10.734 -14.146 1.00 34.41 H new ATOM 0 HZ1 LYS A 19 -2.596 8.659 -12.933 1.00 41.34 H new ATOM 0 HZ2 LYS A 19 -3.425 9.885 -12.100 1.00 41.34 H new ATOM 0 HZ3 LYS A 19 -4.292 8.721 -12.981 1.00 41.34 H new ATOM 336 N ARG A 20 -6.242 15.082 -17.908 1.00 1.22 N ATOM 337 CA ARG A 20 -6.516 15.398 -19.305 1.00 22.34 C ATOM 338 C ARG A 20 -5.679 16.586 -19.768 1.00 4.32 C ATOM 339 O ARG A 20 -5.100 16.566 -20.855 1.00 25.33 O ATOM 340 CB ARG A 20 -8.003 15.701 -19.499 1.00 64.20 C ATOM 341 CG ARG A 20 -8.888 14.467 -19.443 1.00 32.23 C ATOM 342 CD ARG A 20 -10.265 14.742 -20.027 1.00 11.03 C ATOM 343 NE ARG A 20 -10.469 14.050 -21.296 1.00 75.23 N ATOM 344 CZ ARG A 20 -11.541 14.221 -22.062 1.00 72.33 C ATOM 345 NH1 ARG A 20 -12.500 15.057 -21.690 1.00 10.05 N ATOM 346 NH2 ARG A 20 -11.655 13.555 -23.204 1.00 60.43 N ATOM 0 H ARG A 20 -7.071 15.035 -17.316 1.00 1.22 H new ATOM 0 HA ARG A 20 -6.247 14.530 -19.907 1.00 22.34 H new ATOM 0 HB2 ARG A 20 -8.325 16.404 -18.731 1.00 64.20 H new ATOM 0 HB3 ARG A 20 -8.142 16.194 -20.461 1.00 64.20 H new ATOM 0 HG2 ARG A 20 -8.415 13.653 -19.992 1.00 32.23 H new ATOM 0 HG3 ARG A 20 -8.989 14.137 -18.409 1.00 32.23 H new ATOM 0 HD2 ARG A 20 -11.029 14.428 -19.316 1.00 11.03 H new ATOM 0 HD3 ARG A 20 -10.388 15.815 -20.175 1.00 11.03 H new ATOM 0 HE ARG A 20 -9.749 13.400 -21.612 1.00 75.23 H new ATOM 0 HH11 ARG A 20 -12.416 15.571 -20.813 1.00 10.05 H new ATOM 0 HH12 ARG A 20 -13.322 15.186 -22.281 1.00 10.05 H new ATOM 0 HH21 ARG A 20 -10.919 12.911 -23.494 1.00 60.43 H new ATOM 0 HH22 ARG A 20 -12.478 13.687 -23.791 1.00 60.43 H new ATOM 360 N LEU A 21 -5.620 17.621 -18.937 1.00 4.11 N ATOM 361 CA LEU A 21 -4.854 18.820 -19.261 1.00 24.31 C ATOM 362 C LEU A 21 -3.410 18.467 -19.604 1.00 3.13 C ATOM 363 O LEU A 21 -2.783 19.116 -20.442 1.00 1.50 O ATOM 364 CB LEU A 21 -4.886 19.802 -18.089 1.00 31.13 C ATOM 365 CG LEU A 21 -5.090 21.273 -18.451 1.00 40.34 C ATOM 366 CD1 LEU A 21 -6.541 21.678 -18.245 1.00 34.11 C ATOM 367 CD2 LEU A 21 -4.165 22.159 -17.629 1.00 34.55 C ATOM 0 H LEU A 21 -6.093 17.654 -18.034 1.00 4.11 H new ATOM 0 HA LEU A 21 -5.311 19.289 -20.132 1.00 24.31 H new ATOM 0 HB2 LEU A 21 -5.685 19.501 -17.411 1.00 31.13 H new ATOM 0 HB3 LEU A 21 -3.950 19.711 -17.539 1.00 31.13 H new ATOM 0 HG LEU A 21 -4.844 21.404 -19.505 1.00 40.34 H new ATOM 0 HD11 LEU A 21 -6.666 22.728 -18.508 1.00 34.11 H new ATOM 0 HD12 LEU A 21 -7.183 21.066 -18.879 1.00 34.11 H new ATOM 0 HD13 LEU A 21 -6.815 21.530 -17.200 1.00 34.11 H new ATOM 0 HD21 LEU A 21 -4.325 23.203 -17.901 1.00 34.55 H new ATOM 0 HD22 LEU A 21 -4.378 22.023 -16.569 1.00 34.55 H new ATOM 0 HD23 LEU A 21 -3.129 21.887 -17.828 1.00 34.55 H new ATOM 379 N LEU A 22 -2.888 17.434 -18.952 1.00 60.31 N ATOM 380 CA LEU A 22 -1.518 16.992 -19.189 1.00 41.34 C ATOM 381 C LEU A 22 -1.418 16.200 -20.489 1.00 34.01 C ATOM 382 O LEU A 22 -0.652 16.552 -21.385 1.00 51.31 O ATOM 383 CB LEU A 22 -1.026 16.138 -18.019 1.00 55.42 C ATOM 384 CG LEU A 22 -0.547 16.903 -16.785 1.00 45.22 C ATOM 385 CD1 LEU A 22 -0.964 16.181 -15.514 1.00 21.23 C ATOM 386 CD2 LEU A 22 0.964 17.087 -16.825 1.00 74.44 C ATOM 0 H LEU A 22 -3.393 16.887 -18.255 1.00 60.31 H new ATOM 0 HA LEU A 22 -0.887 17.877 -19.275 1.00 41.34 H new ATOM 0 HB2 LEU A 22 -1.833 15.471 -17.717 1.00 55.42 H new ATOM 0 HB3 LEU A 22 -0.208 15.510 -18.372 1.00 55.42 H new ATOM 0 HG LEU A 22 -1.014 17.888 -16.788 1.00 45.22 H new ATOM 0 HD11 LEU A 22 -0.614 16.740 -14.646 1.00 21.23 H new ATOM 0 HD12 LEU A 22 -2.051 16.101 -15.481 1.00 21.23 H new ATOM 0 HD13 LEU A 22 -0.527 15.183 -15.502 1.00 21.23 H new ATOM 0 HD21 LEU A 22 1.288 17.633 -15.939 1.00 74.44 H new ATOM 0 HD22 LEU A 22 1.449 16.111 -16.847 1.00 74.44 H new ATOM 0 HD23 LEU A 22 1.239 17.648 -17.718 1.00 74.44 H new ATOM 398 N ALA A 23 -2.200 15.129 -20.585 1.00 1.35 N ATOM 399 CA ALA A 23 -2.203 14.290 -21.776 1.00 21.40 C ATOM 400 C ALA A 23 -2.387 15.127 -23.037 1.00 63.12 C ATOM 401 O ALA A 23 -1.757 14.868 -24.062 1.00 44.51 O ATOM 402 CB ALA A 23 -3.296 13.236 -21.676 1.00 64.50 C ATOM 0 H ALA A 23 -2.839 14.823 -19.852 1.00 1.35 H new ATOM 0 HA ALA A 23 -1.236 13.791 -21.841 1.00 21.40 H new ATOM 0 HB1 ALA A 23 -3.287 12.616 -22.573 1.00 64.50 H new ATOM 0 HB2 ALA A 23 -3.120 12.611 -20.801 1.00 64.50 H new ATOM 0 HB3 ALA A 23 -4.266 13.725 -21.583 1.00 64.50 H new ATOM 408 N MET A 24 -3.254 16.130 -22.955 1.00 13.25 N ATOM 409 CA MET A 24 -3.520 17.006 -24.090 1.00 71.42 C ATOM 410 C MET A 24 -2.383 18.003 -24.286 1.00 25.21 C ATOM 411 O MET A 24 -1.959 18.264 -25.413 1.00 20.42 O ATOM 412 CB MET A 24 -4.840 17.753 -23.888 1.00 23.24 C ATOM 413 CG MET A 24 -5.345 18.445 -25.143 1.00 73.52 C ATOM 414 SD MET A 24 -7.145 18.545 -25.204 1.00 64.43 S ATOM 415 CE MET A 24 -7.460 19.762 -23.929 1.00 45.31 C ATOM 0 H MET A 24 -3.785 16.357 -22.114 1.00 13.25 H new ATOM 0 HA MET A 24 -3.595 16.387 -24.984 1.00 71.42 H new ATOM 0 HB2 MET A 24 -5.597 17.049 -23.542 1.00 23.24 H new ATOM 0 HB3 MET A 24 -4.711 18.496 -23.101 1.00 23.24 H new ATOM 0 HG2 MET A 24 -4.927 19.451 -25.192 1.00 73.52 H new ATOM 0 HG3 MET A 24 -4.985 17.907 -26.020 1.00 73.52 H new ATOM 0 HE1 MET A 24 -8.533 19.933 -23.846 1.00 45.31 H new ATOM 0 HE2 MET A 24 -7.076 19.398 -22.976 1.00 45.31 H new ATOM 0 HE3 MET A 24 -6.963 20.697 -24.188 1.00 45.31 H new ATOM 425 N LEU A 25 -1.892 18.558 -23.183 1.00 60.31 N ATOM 426 CA LEU A 25 -0.803 19.527 -23.234 1.00 21.04 C ATOM 427 C LEU A 25 0.380 18.976 -24.024 1.00 10.33 C ATOM 428 O LEU A 25 1.006 19.694 -24.804 1.00 2.04 O ATOM 429 CB LEU A 25 -0.357 19.897 -21.818 1.00 13.11 C ATOM 430 CG LEU A 25 0.930 20.715 -21.712 1.00 24.02 C ATOM 431 CD1 LEU A 25 0.713 22.124 -22.241 1.00 71.12 C ATOM 432 CD2 LEU A 25 1.420 20.754 -20.272 1.00 2.04 C ATOM 0 H LEU A 25 -2.231 18.353 -22.243 1.00 60.31 H new ATOM 0 HA LEU A 25 -1.169 20.421 -23.739 1.00 21.04 H new ATOM 0 HB2 LEU A 25 -1.161 20.458 -21.340 1.00 13.11 H new ATOM 0 HB3 LEU A 25 -0.227 18.977 -21.248 1.00 13.11 H new ATOM 0 HG LEU A 25 1.694 20.234 -22.322 1.00 24.02 H new ATOM 0 HD11 LEU A 25 1.640 22.691 -22.157 1.00 71.12 H new ATOM 0 HD12 LEU A 25 0.409 22.077 -23.287 1.00 71.12 H new ATOM 0 HD13 LEU A 25 -0.066 22.615 -21.659 1.00 71.12 H new ATOM 0 HD21 LEU A 25 2.337 21.341 -20.215 1.00 2.04 H new ATOM 0 HD22 LEU A 25 0.658 21.210 -19.641 1.00 2.04 H new ATOM 0 HD23 LEU A 25 1.617 19.739 -19.927 1.00 2.04 H new