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= -0.0863 X(o=-0.086,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 -16.203 12.996 -10.462 1.00 2.01 N ATOM 187 CA ALA A 12 -15.768 12.400 -11.719 1.00 42.00 C ATOM 188 C ALA A 12 -15.128 13.443 -12.629 1.00 4.24 C ATOM 189 O ALA A 12 -14.127 13.172 -13.293 1.00 1.13 O ATOM 190 CB ALA A 12 -16.942 11.734 -12.421 1.00 63.23 C ATOM 0 HA ALA A 12 -15.017 11.643 -11.493 1.00 42.00 H new ATOM 0 HB1 ALA A 12 -16.603 11.293 -13.358 1.00 63.23 H new ATOM 0 HB2 ALA A 12 -17.354 10.954 -11.781 1.00 63.23 H new ATOM 0 HB3 ALA A 12 -17.712 12.478 -12.627 1.00 63.23 H new ATOM 196 N PHE A 13 -15.711 14.637 -12.655 1.00 32.22 N ATOM 197 CA PHE A 13 -15.198 15.721 -13.485 1.00 33.52 C ATOM 198 C PHE A 13 -13.765 16.072 -13.096 1.00 71.42 C ATOM 199 O PHE A 13 -12.831 15.868 -13.872 1.00 72.33 O ATOM 200 CB PHE A 13 -16.091 16.957 -13.356 1.00 21.53 C ATOM 201 CG PHE A 13 -15.894 17.956 -14.459 1.00 40.13 C ATOM 202 CD1 PHE A 13 -16.594 17.840 -15.650 1.00 4.43 C ATOM 203 CD2 PHE A 13 -15.010 19.012 -14.306 1.00 63.22 C ATOM 204 CE1 PHE A 13 -16.413 18.758 -16.667 1.00 15.40 C ATOM 205 CE2 PHE A 13 -14.826 19.933 -15.320 1.00 2.21 C ATOM 206 CZ PHE A 13 -15.529 19.807 -16.501 1.00 75.25 C ATOM 0 H PHE A 13 -16.539 14.878 -12.111 1.00 32.22 H new ATOM 0 HA PHE A 13 -15.202 15.385 -14.522 1.00 33.52 H new ATOM 0 HB2 PHE A 13 -17.134 16.642 -13.344 1.00 21.53 H new ATOM 0 HB3 PHE A 13 -15.893 17.440 -12.399 1.00 21.53 H new ATOM 0 HD1 PHE A 13 -17.288 17.024 -15.784 1.00 4.43 H new ATOM 0 HD2 PHE A 13 -14.458 19.117 -13.383 1.00 63.22 H new ATOM 0 HE1 PHE A 13 -16.962 18.656 -17.591 1.00 15.40 H new ATOM 0 HE2 PHE A 13 -14.133 20.751 -15.188 1.00 2.21 H new ATOM 0 HZ PHE A 13 -15.388 20.527 -17.294 1.00 75.25 H new ATOM 216 N LYS A 14 -13.599 16.601 -11.889 1.00 44.42 N ATOM 217 CA LYS A 14 -12.280 16.981 -11.395 1.00 15.12 C ATOM 218 C LYS A 14 -11.309 15.808 -11.479 1.00 32.02 C ATOM 219 O LYS A 14 -10.131 15.988 -11.784 1.00 63.22 O ATOM 220 CB LYS A 14 -12.378 17.474 -9.949 1.00 63.03 C ATOM 221 CG LYS A 14 -11.204 18.338 -9.521 1.00 72.00 C ATOM 222 CD LYS A 14 -11.129 18.467 -8.009 1.00 20.51 C ATOM 223 CE LYS A 14 -9.892 19.238 -7.576 1.00 1.40 C ATOM 224 NZ LYS A 14 -10.237 20.586 -7.044 1.00 21.32 N ATOM 0 H LYS A 14 -14.361 16.777 -11.234 1.00 44.42 H new ATOM 0 HA LYS A 14 -11.902 17.788 -12.023 1.00 15.12 H new ATOM 0 HB2 LYS A 14 -13.300 18.043 -9.830 1.00 63.03 H new ATOM 0 HB3 LYS A 14 -12.446 16.613 -9.284 1.00 63.03 H new ATOM 0 HG2 LYS A 14 -10.277 17.905 -9.897 1.00 72.00 H new ATOM 0 HG3 LYS A 14 -11.298 19.328 -9.967 1.00 72.00 H new ATOM 0 HD2 LYS A 14 -12.022 18.973 -7.641 1.00 20.51 H new ATOM 0 HD3 LYS A 14 -11.117 17.475 -7.558 1.00 20.51 H new ATOM 0 HE2 LYS A 14 -9.360 18.671 -6.812 1.00 1.40 H new ATOM 0 HE3 LYS A 14 -9.215 19.344 -8.424 1.00 1.40 H new ATOM 0 HZ1 LYS A 14 -9.367 21.080 -6.760 1.00 21.32 H new ATOM 0 HZ2 LYS A 14 -10.723 21.136 -7.781 1.00 21.32 H new ATOM 0 HZ3 LYS A 14 -10.863 20.484 -6.219 1.00 21.32 H new ATOM 238 N GLN A 15 -11.813 14.608 -11.207 1.00 45.22 N ATOM 239 CA GLN A 15 -10.988 13.406 -11.253 1.00 53.32 C ATOM 240 C GLN A 15 -10.357 13.231 -12.631 1.00 15.33 C ATOM 241 O GLN A 15 -9.168 12.935 -12.746 1.00 73.53 O ATOM 242 CB GLN A 15 -11.825 12.175 -10.902 1.00 70.22 C ATOM 243 CG GLN A 15 -12.039 11.990 -9.409 1.00 2.25 C ATOM 244 CD GLN A 15 -10.930 11.190 -8.755 1.00 4.03 C ATOM 245 OE1 GLN A 15 -10.214 11.693 -7.888 1.00 22.40 O ATOM 246 NE2 GLN A 15 -10.781 9.937 -9.167 1.00 72.43 N ATOM 0 H GLN A 15 -12.787 14.442 -10.953 1.00 45.22 H new ATOM 0 HA GLN A 15 -10.189 13.515 -10.519 1.00 53.32 H new ATOM 0 HB2 GLN A 15 -12.795 12.254 -11.393 1.00 70.22 H new ATOM 0 HB3 GLN A 15 -11.336 11.287 -11.303 1.00 70.22 H new ATOM 0 HG2 GLN A 15 -12.107 12.968 -8.932 1.00 2.25 H new ATOM 0 HG3 GLN A 15 -12.992 11.487 -9.242 1.00 2.25 H new ATOM 0 HE21 GLN A 15 -11.397 9.561 -9.888 1.00 72.43 H new ATOM 0 HE22 GLN A 15 -10.051 9.351 -8.763 1.00 72.43 H new ATOM 255 N ARG A 16 -11.162 13.417 -13.672 1.00 62.43 N ATOM 256 CA ARG A 16 -10.682 13.277 -15.042 1.00 53.51 C ATOM 257 C ARG A 16 -9.785 14.450 -15.426 1.00 10.52 C ATOM 258 O ARG A 16 -8.720 14.264 -16.015 1.00 12.50 O ATOM 259 CB ARG A 16 -11.862 13.186 -16.011 1.00 74.12 C ATOM 260 CG ARG A 16 -11.821 11.959 -16.907 1.00 61.13 C ATOM 261 CD ARG A 16 -13.211 11.382 -17.126 1.00 64.41 C ATOM 262 NE ARG A 16 -13.389 10.884 -18.488 1.00 4.33 N ATOM 263 CZ ARG A 16 -13.593 11.673 -19.537 1.00 75.40 C ATOM 264 NH1 ARG A 16 -13.645 12.988 -19.382 1.00 15.31 N ATOM 265 NH2 ARG A 16 -13.746 11.145 -20.745 1.00 13.01 N ATOM 0 H ARG A 16 -12.148 13.665 -13.593 1.00 62.43 H new ATOM 0 HA ARG A 16 -10.098 12.359 -15.104 1.00 53.51 H new ATOM 0 HB2 ARG A 16 -12.790 13.178 -15.440 1.00 74.12 H new ATOM 0 HB3 ARG A 16 -11.879 14.080 -16.634 1.00 74.12 H new ATOM 0 HG2 ARG A 16 -11.380 12.224 -17.868 1.00 61.13 H new ATOM 0 HG3 ARG A 16 -11.178 11.201 -16.459 1.00 61.13 H new ATOM 0 HD2 ARG A 16 -13.382 10.571 -16.418 1.00 64.41 H new ATOM 0 HD3 ARG A 16 -13.958 12.148 -16.920 1.00 64.41 H new ATOM 0 HE ARG A 16 -13.355 9.876 -18.642 1.00 4.33 H new ATOM 0 HH11 ARG A 16 -13.528 13.397 -18.455 1.00 15.31 H new ATOM 0 HH12 ARG A 16 -13.802 13.591 -20.190 1.00 15.31 H new ATOM 0 HH21 ARG A 16 -13.707 10.133 -20.868 1.00 13.01 H new ATOM 0 HH22 ARG A 16 -13.903 11.751 -21.550 1.00 13.01 H new ATOM 279 N VAL A 17 -10.223 15.659 -15.088 1.00 10.20 N ATOM 280 CA VAL A 17 -9.460 16.863 -15.396 1.00 62.33 C ATOM 281 C VAL A 17 -8.020 16.740 -14.910 1.00 71.12 C ATOM 282 O VAL A 17 -7.084 17.155 -15.595 1.00 73.13 O ATOM 283 CB VAL A 17 -10.100 18.111 -14.761 1.00 1.30 C ATOM 284 CG1 VAL A 17 -9.273 19.350 -15.068 1.00 41.41 C ATOM 285 CG2 VAL A 17 -11.531 18.282 -15.247 1.00 72.42 C ATOM 0 H VAL A 17 -11.102 15.831 -14.601 1.00 10.20 H new ATOM 0 HA VAL A 17 -9.466 16.973 -16.480 1.00 62.33 H new ATOM 0 HB VAL A 17 -10.121 17.976 -13.680 1.00 1.30 H new ATOM 0 HG11 VAL A 17 -9.741 20.222 -14.611 1.00 41.41 H new ATOM 0 HG12 VAL A 17 -8.268 19.225 -14.666 1.00 41.41 H new ATOM 0 HG13 VAL A 17 -9.217 19.492 -16.147 1.00 41.41 H new ATOM 0 HG21 VAL A 17 -11.968 19.169 -14.788 1.00 72.42 H new ATOM 0 HG22 VAL A 17 -11.536 18.395 -16.331 1.00 72.42 H new ATOM 0 HG23 VAL A 17 -12.116 17.405 -14.971 1.00 72.42 H new ATOM 295 N LEU A 18 -7.849 16.167 -13.724 1.00 0.21 N ATOM 296 CA LEU A 18 -6.522 15.989 -13.145 1.00 20.52 C ATOM 297 C LEU A 18 -5.586 15.297 -14.131 1.00 32.42 C ATOM 298 O LEU A 18 -4.427 15.684 -14.280 1.00 21.43 O ATOM 299 CB LEU A 18 -6.613 15.174 -11.853 1.00 50.02 C ATOM 300 CG LEU A 18 -5.404 15.257 -10.921 1.00 21.12 C ATOM 301 CD1 LEU A 18 -5.343 16.618 -10.245 1.00 52.02 C ATOM 302 CD2 LEU A 18 -5.454 14.146 -9.882 1.00 72.33 C ATOM 0 H LEU A 18 -8.612 15.818 -13.145 1.00 0.21 H new ATOM 0 HA LEU A 18 -6.116 16.975 -12.918 1.00 20.52 H new ATOM 0 HB2 LEU A 18 -7.495 15.501 -11.302 1.00 50.02 H new ATOM 0 HB3 LEU A 18 -6.772 14.128 -12.117 1.00 50.02 H new ATOM 0 HG LEU A 18 -4.501 15.129 -11.518 1.00 21.12 H new ATOM 0 HD11 LEU A 18 -4.476 16.658 -9.586 1.00 52.02 H new ATOM 0 HD12 LEU A 18 -5.259 17.397 -11.003 1.00 52.02 H new ATOM 0 HD13 LEU A 18 -6.250 16.775 -9.662 1.00 52.02 H new ATOM 0 HD21 LEU A 18 -4.586 14.221 -9.227 1.00 72.33 H new ATOM 0 HD22 LEU A 18 -6.364 14.242 -9.290 1.00 72.33 H new ATOM 0 HD23 LEU A 18 -5.448 13.178 -10.384 1.00 72.33 H new ATOM 314 N LYS A 19 -6.098 14.272 -14.804 1.00 63.24 N ATOM 315 CA LYS A 19 -5.310 13.527 -15.780 1.00 12.14 C ATOM 316 C LYS A 19 -5.329 14.221 -17.138 1.00 23.11 C ATOM 317 O LYS A 19 -4.343 14.191 -17.874 1.00 65.32 O ATOM 318 CB LYS A 19 -5.847 12.100 -15.916 1.00 43.44 C ATOM 319 CG LYS A 19 -4.885 11.038 -15.412 1.00 52.05 C ATOM 320 CD LYS A 19 -5.595 9.719 -15.158 1.00 13.04 C ATOM 321 CE LYS A 19 -5.013 8.996 -13.953 1.00 3.22 C ATOM 322 NZ LYS A 19 -5.623 9.463 -12.677 1.00 51.02 N ATOM 0 H LYS A 19 -7.055 13.938 -14.692 1.00 63.24 H new ATOM 0 HA LYS A 19 -4.280 13.489 -15.426 1.00 12.14 H new ATOM 0 HB2 LYS A 19 -6.785 12.020 -15.366 1.00 43.44 H new ATOM 0 HB3 LYS A 19 -6.074 11.905 -16.964 1.00 43.44 H new ATOM 0 HG2 LYS A 19 -4.090 10.890 -16.143 1.00 52.05 H new ATOM 0 HG3 LYS A 19 -4.412 11.381 -14.492 1.00 52.05 H new ATOM 0 HD2 LYS A 19 -6.657 9.902 -14.996 1.00 13.04 H new ATOM 0 HD3 LYS A 19 -5.512 9.084 -16.040 1.00 13.04 H new ATOM 0 HE2 LYS A 19 -5.174 7.923 -14.061 1.00 3.22 H new ATOM 0 HE3 LYS A 19 -3.935 9.155 -13.920 1.00 3.22 H new ATOM 0 HZ1 LYS A 19 -5.199 8.946 -11.880 1.00 51.02 H new ATOM 0 HZ2 LYS A 19 -5.448 10.482 -12.561 1.00 51.02 H new ATOM 0 HZ3 LYS A 19 -6.648 9.288 -12.698 1.00 51.02 H new ATOM 336 N ARG A 20 -6.456 14.846 -17.463 1.00 4.24 N ATOM 337 CA ARG A 20 -6.602 15.548 -18.732 1.00 65.32 C ATOM 338 C ARG A 20 -5.466 16.546 -18.935 1.00 42.42 C ATOM 339 O ARG A 20 -4.886 16.632 -20.019 1.00 12.03 O ATOM 340 CB ARG A 20 -7.948 16.272 -18.787 1.00 42.12 C ATOM 341 CG ARG A 20 -8.345 16.715 -20.186 1.00 64.21 C ATOM 342 CD ARG A 20 -9.796 17.164 -20.237 1.00 54.43 C ATOM 343 NE ARG A 20 -10.296 17.245 -21.607 1.00 74.21 N ATOM 344 CZ ARG A 20 -10.524 16.181 -22.370 1.00 13.41 C ATOM 345 NH1 ARG A 20 -10.299 14.963 -21.899 1.00 24.23 N ATOM 346 NH2 ARG A 20 -10.980 16.336 -23.607 1.00 24.23 N ATOM 0 H ARG A 20 -7.281 14.880 -16.865 1.00 4.24 H new ATOM 0 HA ARG A 20 -6.562 14.810 -19.533 1.00 65.32 H new ATOM 0 HB2 ARG A 20 -8.721 15.614 -18.390 1.00 42.12 H new ATOM 0 HB3 ARG A 20 -7.908 17.145 -18.136 1.00 42.12 H new ATOM 0 HG2 ARG A 20 -7.699 17.532 -20.507 1.00 64.21 H new ATOM 0 HG3 ARG A 20 -8.192 15.894 -20.886 1.00 64.21 H new ATOM 0 HD2 ARG A 20 -10.411 16.468 -19.667 1.00 54.43 H new ATOM 0 HD3 ARG A 20 -9.891 18.139 -19.758 1.00 54.43 H new ATOM 0 HE ARG A 20 -10.480 18.168 -21.999 1.00 74.21 H new ATOM 0 HH11 ARG A 20 -9.950 14.840 -20.948 1.00 24.23 H new ATOM 0 HH12 ARG A 20 -10.475 14.148 -22.487 1.00 24.23 H new ATOM 0 HH21 ARG A 20 -11.156 17.272 -23.972 1.00 24.23 H new ATOM 0 HH22 ARG A 20 -11.155 15.519 -24.192 1.00 24.23 H new ATOM 360 N LEU A 21 -5.153 17.300 -17.887 1.00 33.12 N ATOM 361 CA LEU A 21 -4.087 18.294 -17.949 1.00 71.44 C ATOM 362 C LEU A 21 -2.783 17.664 -18.428 1.00 21.51 C ATOM 363 O LEU A 21 -1.986 18.305 -19.114 1.00 72.13 O ATOM 364 CB LEU A 21 -3.882 18.938 -16.577 1.00 72.22 C ATOM 365 CG LEU A 21 -4.508 20.319 -16.384 1.00 53.41 C ATOM 366 CD1 LEU A 21 -3.833 21.342 -17.285 1.00 10.04 C ATOM 367 CD2 LEU A 21 -6.004 20.270 -16.658 1.00 74.13 C ATOM 0 H LEU A 21 -5.623 17.242 -16.983 1.00 33.12 H new ATOM 0 HA LEU A 21 -4.382 19.063 -18.663 1.00 71.44 H new ATOM 0 HB2 LEU A 21 -4.288 18.268 -15.819 1.00 72.22 H new ATOM 0 HB3 LEU A 21 -2.811 19.018 -16.392 1.00 72.22 H new ATOM 0 HG LEU A 21 -4.358 20.622 -15.348 1.00 53.41 H new ATOM 0 HD11 LEU A 21 -4.292 22.319 -17.134 1.00 10.04 H new ATOM 0 HD12 LEU A 21 -2.772 21.398 -17.041 1.00 10.04 H new ATOM 0 HD13 LEU A 21 -3.951 21.043 -18.327 1.00 10.04 H new ATOM 0 HD21 LEU A 21 -6.433 21.262 -16.516 1.00 74.13 H new ATOM 0 HD22 LEU A 21 -6.176 19.944 -17.684 1.00 74.13 H new ATOM 0 HD23 LEU A 21 -6.477 19.568 -15.971 1.00 74.13 H new ATOM 379 N LEU A 22 -2.572 16.404 -18.063 1.00 70.32 N ATOM 380 CA LEU A 22 -1.365 15.685 -18.457 1.00 52.01 C ATOM 381 C LEU A 22 -1.453 15.229 -19.910 1.00 23.10 C ATOM 382 O LEU A 22 -0.601 15.570 -20.730 1.00 72.03 O ATOM 383 CB LEU A 22 -1.146 14.478 -17.544 1.00 30.51 C ATOM 384 CG LEU A 22 -0.507 14.770 -16.186 1.00 44.21 C ATOM 385 CD1 LEU A 22 -1.072 13.845 -15.119 1.00 51.53 C ATOM 386 CD2 LEU A 22 1.007 14.631 -16.268 1.00 35.41 C ATOM 0 H LEU A 22 -3.221 15.859 -17.495 1.00 70.32 H new ATOM 0 HA LEU A 22 -0.518 16.365 -18.359 1.00 52.01 H new ATOM 0 HB2 LEU A 22 -2.109 13.997 -17.374 1.00 30.51 H new ATOM 0 HB3 LEU A 22 -0.519 13.758 -18.071 1.00 30.51 H new ATOM 0 HG LEU A 22 -0.743 15.797 -15.909 1.00 44.21 H new ATOM 0 HD11 LEU A 22 -0.605 14.068 -14.160 1.00 51.53 H new ATOM 0 HD12 LEU A 22 -2.149 13.994 -15.042 1.00 51.53 H new ATOM 0 HD13 LEU A 22 -0.867 12.809 -15.390 1.00 51.53 H new ATOM 0 HD21 LEU A 22 1.445 14.842 -15.293 1.00 35.41 H new ATOM 0 HD22 LEU A 22 1.263 13.615 -16.568 1.00 35.41 H new ATOM 0 HD23 LEU A 22 1.398 15.336 -17.002 1.00 35.41 H new ATOM 398 N ALA A 23 -2.489 14.458 -20.221 1.00 73.42 N ATOM 399 CA ALA A 23 -2.691 13.958 -21.576 1.00 4.52 C ATOM 400 C ALA A 23 -2.617 15.091 -22.595 1.00 21.34 C ATOM 401 O ALA A 23 -2.057 14.928 -23.678 1.00 65.40 O ATOM 402 CB ALA A 23 -4.027 13.238 -21.680 1.00 1.42 C ATOM 0 H ALA A 23 -3.202 14.166 -19.553 1.00 73.42 H new ATOM 0 HA ALA A 23 -1.892 13.251 -21.799 1.00 4.52 H new ATOM 0 HB1 ALA A 23 -4.164 12.870 -22.697 1.00 1.42 H new ATOM 0 HB2 ALA A 23 -4.043 12.398 -20.985 1.00 1.42 H new ATOM 0 HB3 ALA A 23 -4.833 13.929 -21.432 1.00 1.42 H new ATOM 408 N MET A 24 -3.187 16.238 -22.240 1.00 23.31 N ATOM 409 CA MET A 24 -3.185 17.397 -23.124 1.00 45.23 C ATOM 410 C MET A 24 -1.819 18.076 -23.127 1.00 3.51 C ATOM 411 O MET A 24 -1.316 18.479 -24.177 1.00 71.30 O ATOM 412 CB MET A 24 -4.262 18.395 -22.695 1.00 73.33 C ATOM 413 CG MET A 24 -4.475 19.525 -23.690 1.00 30.44 C ATOM 414 SD MET A 24 -5.548 19.052 -25.059 1.00 75.11 S ATOM 415 CE MET A 24 -4.531 19.510 -26.460 1.00 71.33 C ATOM 0 H MET A 24 -3.656 16.389 -21.347 1.00 23.31 H new ATOM 0 HA MET A 24 -3.402 17.052 -24.135 1.00 45.23 H new ATOM 0 HB2 MET A 24 -5.203 17.863 -22.555 1.00 73.33 H new ATOM 0 HB3 MET A 24 -3.988 18.819 -21.729 1.00 73.33 H new ATOM 0 HG2 MET A 24 -4.908 20.382 -23.174 1.00 30.44 H new ATOM 0 HG3 MET A 24 -3.510 19.844 -24.083 1.00 30.44 H new ATOM 0 HE1 MET A 24 -5.060 19.278 -27.385 1.00 71.33 H new ATOM 0 HE2 MET A 24 -4.319 20.578 -26.422 1.00 71.33 H new ATOM 0 HE3 MET A 24 -3.595 18.953 -26.428 1.00 71.33 H new ATOM 425 N LEU A 25 -1.223 18.202 -21.946 1.00 71.41 N ATOM 426 CA LEU A 25 0.085 18.833 -21.812 1.00 63.32 C ATOM 427 C LEU A 25 1.092 18.209 -22.774 1.00 55.53 C ATOM 428 O LEU A 25 1.796 18.916 -23.495 1.00 4.52 O ATOM 429 CB LEU A 25 0.591 18.704 -20.374 1.00 55.41 C ATOM 430 CG LEU A 25 2.063 19.048 -20.147 1.00 21.01 C ATOM 431 CD1 LEU A 25 2.355 20.471 -20.597 1.00 71.14 C ATOM 432 CD2 LEU A 25 2.434 18.864 -18.683 1.00 30.44 C ATOM 0 H LEU A 25 -1.625 17.875 -21.067 1.00 71.41 H new ATOM 0 HA LEU A 25 -0.022 19.889 -22.060 1.00 63.32 H new ATOM 0 HB2 LEU A 25 -0.014 19.350 -19.738 1.00 55.41 H new ATOM 0 HB3 LEU A 25 0.422 17.680 -20.041 1.00 55.41 H new ATOM 0 HG LEU A 25 2.671 18.368 -20.744 1.00 21.01 H new ATOM 0 HD11 LEU A 25 3.408 20.697 -20.427 1.00 71.14 H new ATOM 0 HD12 LEU A 25 2.129 20.571 -21.659 1.00 71.14 H new ATOM 0 HD13 LEU A 25 1.738 21.166 -20.028 1.00 71.14 H new ATOM 0 HD21 LEU A 25 3.485 19.113 -18.540 1.00 30.44 H new ATOM 0 HD22 LEU A 25 1.819 19.519 -18.067 1.00 30.44 H new ATOM 0 HD23 LEU A 25 2.264 17.827 -18.392 1.00 30.44 H new