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 K(o=0,f=-0.73) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl 180:sc= -0.0165 (180deg=-0.0165) USER MOD ----------------------------------------------------------------- ATOM 186 N ALA A 12 -15.523 13.111 -10.513 1.00 41.31 N ATOM 187 CA ALA A 12 -15.159 12.304 -11.671 1.00 42.41 C ATOM 188 C ALA A 12 -14.500 13.158 -12.750 1.00 31.24 C ATOM 189 O ALA A 12 -13.538 12.733 -13.389 1.00 45.53 O ATOM 190 CB ALA A 12 -16.386 11.599 -12.230 1.00 2.13 C ATOM 0 HA ALA A 12 -14.438 11.553 -11.347 1.00 42.41 H new ATOM 0 HB1 ALA A 12 -16.099 11.000 -13.094 1.00 2.13 H new ATOM 0 HB2 ALA A 12 -16.813 10.951 -11.465 1.00 2.13 H new ATOM 0 HB3 ALA A 12 -17.126 12.340 -12.532 1.00 2.13 H new ATOM 196 N PHE A 13 -15.025 14.363 -12.947 1.00 71.51 N ATOM 197 CA PHE A 13 -14.489 15.275 -13.950 1.00 43.20 C ATOM 198 C PHE A 13 -13.034 15.623 -13.647 1.00 31.52 C ATOM 199 O PHE A 13 -12.127 15.259 -14.396 1.00 33.51 O ATOM 200 CB PHE A 13 -15.328 16.553 -14.009 1.00 34.13 C ATOM 201 CG PHE A 13 -15.127 17.345 -15.269 1.00 12.12 C ATOM 202 CD1 PHE A 13 -15.184 16.727 -16.508 1.00 2.13 C ATOM 203 CD2 PHE A 13 -14.882 18.708 -15.215 1.00 32.34 C ATOM 204 CE1 PHE A 13 -14.998 17.454 -17.669 1.00 32.44 C ATOM 205 CE2 PHE A 13 -14.696 19.440 -16.372 1.00 73.44 C ATOM 206 CZ PHE A 13 -14.755 18.812 -17.601 1.00 75.30 C ATOM 0 H PHE A 13 -15.821 14.730 -12.425 1.00 71.51 H new ATOM 0 HA PHE A 13 -14.531 14.775 -14.918 1.00 43.20 H new ATOM 0 HB2 PHE A 13 -16.382 16.290 -13.919 1.00 34.13 H new ATOM 0 HB3 PHE A 13 -15.081 17.180 -13.152 1.00 34.13 H new ATOM 0 HD1 PHE A 13 -15.376 15.666 -16.567 1.00 2.13 H new ATOM 0 HD2 PHE A 13 -14.836 19.204 -14.257 1.00 32.34 H new ATOM 0 HE1 PHE A 13 -15.043 16.960 -18.629 1.00 32.44 H new ATOM 0 HE2 PHE A 13 -14.505 20.501 -16.316 1.00 73.44 H new ATOM 0 HZ PHE A 13 -14.611 19.382 -18.507 1.00 75.30 H new ATOM 216 N LYS A 14 -12.819 16.330 -12.543 1.00 21.01 N ATOM 217 CA LYS A 14 -11.476 16.727 -12.138 1.00 2.31 C ATOM 218 C LYS A 14 -10.558 15.514 -12.032 1.00 61.42 C ATOM 219 O LYS A 14 -9.342 15.630 -12.182 1.00 70.44 O ATOM 220 CB LYS A 14 -11.522 17.463 -10.797 1.00 1.41 C ATOM 221 CG LYS A 14 -10.267 18.266 -10.500 1.00 52.22 C ATOM 222 CD LYS A 14 -10.547 19.760 -10.505 1.00 63.22 C ATOM 223 CE LYS A 14 -9.336 20.552 -10.973 1.00 64.15 C ATOM 224 NZ LYS A 14 -9.270 20.639 -12.459 1.00 20.43 N ATOM 0 H LYS A 14 -13.558 16.640 -11.912 1.00 21.01 H new ATOM 0 HA LYS A 14 -11.077 17.397 -12.900 1.00 2.31 H new ATOM 0 HB2 LYS A 14 -12.382 18.133 -10.789 1.00 1.41 H new ATOM 0 HB3 LYS A 14 -11.676 16.737 -9.999 1.00 1.41 H new ATOM 0 HG2 LYS A 14 -9.868 17.973 -9.529 1.00 52.22 H new ATOM 0 HG3 LYS A 14 -9.502 18.036 -11.242 1.00 52.22 H new ATOM 0 HD2 LYS A 14 -11.395 19.970 -11.157 1.00 63.22 H new ATOM 0 HD3 LYS A 14 -10.828 20.082 -9.502 1.00 63.22 H new ATOM 0 HE2 LYS A 14 -9.374 21.557 -10.552 1.00 64.15 H new ATOM 0 HE3 LYS A 14 -8.427 20.083 -10.596 1.00 64.15 H new ATOM 0 HZ1 LYS A 14 -8.431 21.186 -12.738 1.00 20.43 H new ATOM 0 HZ2 LYS A 14 -9.208 19.682 -12.860 1.00 20.43 H new ATOM 0 HZ3 LYS A 14 -10.125 21.110 -12.818 1.00 20.43 H new ATOM 238 N GLN A 15 -11.149 14.351 -11.774 1.00 43.35 N ATOM 239 CA GLN A 15 -10.383 13.117 -11.650 1.00 21.30 C ATOM 240 C GLN A 15 -9.764 12.723 -12.987 1.00 70.21 C ATOM 241 O GLN A 15 -8.552 12.535 -13.090 1.00 4.33 O ATOM 242 CB GLN A 15 -11.277 11.987 -11.136 1.00 23.14 C ATOM 243 CG GLN A 15 -11.495 12.021 -9.632 1.00 31.34 C ATOM 244 CD GLN A 15 -10.357 11.381 -8.862 1.00 64.40 C ATOM 245 OE1 GLN A 15 -9.273 11.953 -8.744 1.00 64.21 O ATOM 246 NE2 GLN A 15 -10.597 10.187 -8.333 1.00 21.32 N ATOM 0 H GLN A 15 -12.155 14.238 -11.647 1.00 43.35 H new ATOM 0 HA GLN A 15 -9.578 13.289 -10.935 1.00 21.30 H new ATOM 0 HB2 GLN A 15 -12.244 12.043 -11.636 1.00 23.14 H new ATOM 0 HB3 GLN A 15 -10.832 11.030 -11.409 1.00 23.14 H new ATOM 0 HG2 GLN A 15 -11.610 13.056 -9.309 1.00 31.34 H new ATOM 0 HG3 GLN A 15 -12.425 11.506 -9.392 1.00 31.34 H new ATOM 0 HE21 GLN A 15 -11.510 9.749 -8.455 1.00 21.32 H new ATOM 0 HE22 GLN A 15 -9.868 9.708 -7.804 1.00 21.32 H new ATOM 255 N ARG A 16 -10.605 12.599 -14.009 1.00 23.41 N ATOM 256 CA ARG A 16 -10.140 12.225 -15.339 1.00 52.34 C ATOM 257 C ARG A 16 -9.351 13.364 -15.979 1.00 25.32 C ATOM 258 O ARG A 16 -8.337 13.136 -16.640 1.00 32.22 O ATOM 259 CB ARG A 16 -11.326 11.850 -16.230 1.00 61.40 C ATOM 260 CG ARG A 16 -12.329 12.976 -16.416 1.00 43.44 C ATOM 261 CD ARG A 16 -13.519 12.531 -17.252 1.00 22.44 C ATOM 262 NE ARG A 16 -13.672 13.336 -18.460 1.00 1.30 N ATOM 263 CZ ARG A 16 -14.761 13.322 -19.220 1.00 35.13 C ATOM 264 NH1 ARG A 16 -15.788 12.547 -18.897 1.00 53.53 N ATOM 265 NH2 ARG A 16 -14.826 14.084 -20.304 1.00 63.43 N ATOM 0 H ARG A 16 -11.611 12.752 -13.941 1.00 23.41 H new ATOM 0 HA ARG A 16 -9.482 11.362 -15.237 1.00 52.34 H new ATOM 0 HB2 ARG A 16 -10.953 11.543 -17.207 1.00 61.40 H new ATOM 0 HB3 ARG A 16 -11.836 10.989 -15.798 1.00 61.40 H new ATOM 0 HG2 ARG A 16 -12.676 13.320 -15.442 1.00 43.44 H new ATOM 0 HG3 ARG A 16 -11.841 13.823 -16.898 1.00 43.44 H new ATOM 0 HD2 ARG A 16 -13.397 11.484 -17.528 1.00 22.44 H new ATOM 0 HD3 ARG A 16 -14.428 12.599 -16.654 1.00 22.44 H new ATOM 0 HE ARG A 16 -12.900 13.943 -18.736 1.00 1.30 H new ATOM 0 HH11 ARG A 16 -15.742 11.961 -18.064 1.00 53.53 H new ATOM 0 HH12 ARG A 16 -16.624 12.538 -19.482 1.00 53.53 H new ATOM 0 HH21 ARG A 16 -14.039 14.682 -20.555 1.00 63.43 H new ATOM 0 HH22 ARG A 16 -15.663 14.072 -20.886 1.00 63.43 H new ATOM 279 N VAL A 17 -9.822 14.590 -15.778 1.00 11.13 N ATOM 280 CA VAL A 17 -9.160 15.764 -16.334 1.00 14.32 C ATOM 281 C VAL A 17 -7.741 15.902 -15.795 1.00 62.21 C ATOM 282 O VAL A 17 -6.824 16.290 -16.521 1.00 33.21 O ATOM 283 CB VAL A 17 -9.944 17.052 -16.019 1.00 13.22 C ATOM 284 CG1 VAL A 17 -9.207 18.270 -16.554 1.00 12.54 C ATOM 285 CG2 VAL A 17 -11.350 16.974 -16.595 1.00 11.03 C ATOM 0 H VAL A 17 -10.660 14.796 -15.234 1.00 11.13 H new ATOM 0 HA VAL A 17 -9.123 15.624 -17.414 1.00 14.32 H new ATOM 0 HB VAL A 17 -10.024 17.152 -14.937 1.00 13.22 H new ATOM 0 HG11 VAL A 17 -9.776 19.170 -16.322 1.00 12.54 H new ATOM 0 HG12 VAL A 17 -8.223 18.333 -16.090 1.00 12.54 H new ATOM 0 HG13 VAL A 17 -9.093 18.181 -17.634 1.00 12.54 H new ATOM 0 HG21 VAL A 17 -11.890 17.892 -16.363 1.00 11.03 H new ATOM 0 HG22 VAL A 17 -11.294 16.849 -17.676 1.00 11.03 H new ATOM 0 HG23 VAL A 17 -11.875 16.124 -16.159 1.00 11.03 H new ATOM 295 N LEU A 18 -7.565 15.581 -14.518 1.00 51.00 N ATOM 296 CA LEU A 18 -6.256 15.668 -13.880 1.00 62.15 C ATOM 297 C LEU A 18 -5.236 14.801 -14.612 1.00 5.52 C ATOM 298 O LEU A 18 -4.074 15.181 -14.759 1.00 3.41 O ATOM 299 CB LEU A 18 -6.351 15.238 -12.416 1.00 25.24 C ATOM 300 CG LEU A 18 -5.051 15.299 -11.613 1.00 4.33 C ATOM 301 CD1 LEU A 18 -5.261 16.060 -10.313 1.00 15.30 C ATOM 302 CD2 LEU A 18 -4.530 13.897 -11.333 1.00 44.13 C ATOM 0 H LEU A 18 -8.313 15.258 -13.904 1.00 51.00 H new ATOM 0 HA LEU A 18 -5.924 16.705 -13.926 1.00 62.15 H new ATOM 0 HB2 LEU A 18 -7.091 15.867 -11.921 1.00 25.24 H new ATOM 0 HB3 LEU A 18 -6.728 14.216 -12.382 1.00 25.24 H new ATOM 0 HG LEU A 18 -4.306 15.831 -12.205 1.00 4.33 H new ATOM 0 HD11 LEU A 18 -4.325 16.093 -9.755 1.00 15.30 H new ATOM 0 HD12 LEU A 18 -5.587 17.076 -10.535 1.00 15.30 H new ATOM 0 HD13 LEU A 18 -6.022 15.557 -9.716 1.00 15.30 H new ATOM 0 HD21 LEU A 18 -3.604 13.960 -10.761 1.00 44.13 H new ATOM 0 HD22 LEU A 18 -5.273 13.340 -10.761 1.00 44.13 H new ATOM 0 HD23 LEU A 18 -4.339 13.385 -12.276 1.00 44.13 H new ATOM 314 N LYS A 19 -5.678 13.636 -15.071 1.00 22.54 N ATOM 315 CA LYS A 19 -4.805 12.715 -15.790 1.00 53.43 C ATOM 316 C LYS A 19 -4.740 13.073 -17.272 1.00 14.44 C ATOM 317 O LYS A 19 -3.678 13.005 -17.890 1.00 52.13 O ATOM 318 CB LYS A 19 -5.299 11.276 -15.624 1.00 1.43 C ATOM 319 CG LYS A 19 -4.512 10.478 -14.599 1.00 4.10 C ATOM 320 CD LYS A 19 -5.270 9.238 -14.156 1.00 2.11 C ATOM 321 CE LYS A 19 -4.782 8.739 -12.805 1.00 5.45 C ATOM 322 NZ LYS A 19 -3.581 7.868 -12.936 1.00 1.24 N ATOM 0 H LYS A 19 -6.637 13.306 -14.958 1.00 22.54 H new ATOM 0 HA LYS A 19 -3.803 12.800 -15.369 1.00 53.43 H new ATOM 0 HB2 LYS A 19 -6.349 11.292 -15.331 1.00 1.43 H new ATOM 0 HB3 LYS A 19 -5.245 10.769 -16.587 1.00 1.43 H new ATOM 0 HG2 LYS A 19 -3.551 10.186 -15.023 1.00 4.10 H new ATOM 0 HG3 LYS A 19 -4.300 11.105 -13.733 1.00 4.10 H new ATOM 0 HD2 LYS A 19 -6.335 9.462 -14.099 1.00 2.11 H new ATOM 0 HD3 LYS A 19 -5.149 8.451 -14.901 1.00 2.11 H new ATOM 0 HE2 LYS A 19 -4.545 9.591 -12.167 1.00 5.45 H new ATOM 0 HE3 LYS A 19 -5.581 8.184 -12.313 1.00 5.45 H new ATOM 0 HZ1 LYS A 19 -3.279 7.548 -11.993 1.00 1.24 H new ATOM 0 HZ2 LYS A 19 -3.814 7.042 -13.524 1.00 1.24 H new ATOM 0 HZ3 LYS A 19 -2.810 8.404 -13.383 1.00 1.24 H new ATOM 336 N ARG A 20 -5.882 13.456 -17.834 1.00 12.22 N ATOM 337 CA ARG A 20 -5.954 13.825 -19.242 1.00 51.34 C ATOM 338 C ARG A 20 -4.921 14.897 -19.577 1.00 64.32 C ATOM 339 O ARG A 20 -4.240 14.820 -20.601 1.00 53.03 O ATOM 340 CB ARG A 20 -7.357 14.329 -19.589 1.00 23.53 C ATOM 341 CG ARG A 20 -7.561 14.591 -21.072 1.00 4.12 C ATOM 342 CD ARG A 20 -9.027 14.484 -21.460 1.00 10.40 C ATOM 343 NE ARG A 20 -9.275 14.991 -22.807 1.00 62.43 N ATOM 344 CZ ARG A 20 -8.980 14.315 -23.912 1.00 61.41 C ATOM 345 NH1 ARG A 20 -8.430 13.111 -23.830 1.00 21.02 N ATOM 346 NH2 ARG A 20 -9.236 14.842 -25.102 1.00 44.34 N ATOM 0 H ARG A 20 -6.770 13.519 -17.336 1.00 12.22 H new ATOM 0 HA ARG A 20 -5.737 12.937 -19.835 1.00 51.34 H new ATOM 0 HB2 ARG A 20 -8.090 13.595 -19.254 1.00 23.53 H new ATOM 0 HB3 ARG A 20 -7.550 15.248 -19.036 1.00 23.53 H new ATOM 0 HG2 ARG A 20 -7.189 15.585 -21.322 1.00 4.12 H new ATOM 0 HG3 ARG A 20 -6.977 13.877 -21.652 1.00 4.12 H new ATOM 0 HD2 ARG A 20 -9.343 13.442 -21.401 1.00 10.40 H new ATOM 0 HD3 ARG A 20 -9.633 15.042 -20.746 1.00 10.40 H new ATOM 0 HE ARG A 20 -9.698 15.914 -22.905 1.00 62.43 H new ATOM 0 HH11 ARG A 20 -8.232 12.702 -22.917 1.00 21.02 H new ATOM 0 HH12 ARG A 20 -8.205 12.594 -24.680 1.00 21.02 H new ATOM 0 HH21 ARG A 20 -9.660 15.767 -25.169 1.00 44.34 H new ATOM 0 HH22 ARG A 20 -9.009 14.322 -25.950 1.00 44.34 H new ATOM 360 N LEU A 21 -4.808 15.895 -18.708 1.00 53.00 N ATOM 361 CA LEU A 21 -3.858 16.983 -18.911 1.00 50.11 C ATOM 362 C LEU A 21 -2.443 16.443 -19.092 1.00 2.41 C ATOM 363 O LEU A 21 -1.637 17.016 -19.827 1.00 15.41 O ATOM 364 CB LEU A 21 -3.900 17.951 -17.727 1.00 63.40 C ATOM 365 CG LEU A 21 -3.307 19.339 -17.973 1.00 72.42 C ATOM 366 CD1 LEU A 21 -4.413 20.371 -18.126 1.00 41.54 C ATOM 367 CD2 LEU A 21 -2.367 19.725 -16.841 1.00 44.42 C ATOM 0 H LEU A 21 -5.363 15.973 -17.856 1.00 53.00 H new ATOM 0 HA LEU A 21 -4.142 17.516 -19.818 1.00 50.11 H new ATOM 0 HB2 LEU A 21 -4.938 18.071 -17.418 1.00 63.40 H new ATOM 0 HB3 LEU A 21 -3.370 17.494 -16.891 1.00 63.40 H new ATOM 0 HG LEU A 21 -2.734 19.310 -18.900 1.00 72.42 H new ATOM 0 HD11 LEU A 21 -3.973 21.353 -18.300 1.00 41.54 H new ATOM 0 HD12 LEU A 21 -5.047 20.102 -18.971 1.00 41.54 H new ATOM 0 HD13 LEU A 21 -5.013 20.399 -17.216 1.00 41.54 H new ATOM 0 HD21 LEU A 21 -1.954 20.715 -17.033 1.00 44.42 H new ATOM 0 HD22 LEU A 21 -2.917 19.737 -15.900 1.00 44.42 H new ATOM 0 HD23 LEU A 21 -1.556 19.000 -16.778 1.00 44.42 H new ATOM 379 N LEU A 22 -2.147 15.337 -18.419 1.00 2.02 N ATOM 380 CA LEU A 22 -0.829 14.718 -18.507 1.00 20.44 C ATOM 381 C LEU A 22 -0.678 13.942 -19.811 1.00 62.31 C ATOM 382 O LEU A 22 0.235 14.199 -20.596 1.00 32.15 O ATOM 383 CB LEU A 22 -0.602 13.785 -17.316 1.00 21.32 C ATOM 384 CG LEU A 22 -0.178 14.456 -16.009 1.00 21.42 C ATOM 385 CD1 LEU A 22 -0.163 13.447 -14.871 1.00 73.40 C ATOM 386 CD2 LEU A 22 1.188 15.108 -16.163 1.00 2.10 C ATOM 0 H LEU A 22 -2.801 14.850 -17.806 1.00 2.02 H new ATOM 0 HA LEU A 22 -0.081 15.510 -18.488 1.00 20.44 H new ATOM 0 HB2 LEU A 22 -1.522 13.230 -17.134 1.00 21.32 H new ATOM 0 HB3 LEU A 22 0.161 13.056 -17.591 1.00 21.32 H new ATOM 0 HG LEU A 22 -0.905 15.232 -15.770 1.00 21.42 H new ATOM 0 HD11 LEU A 22 0.141 13.943 -13.949 1.00 73.40 H new ATOM 0 HD12 LEU A 22 -1.161 13.026 -14.745 1.00 73.40 H new ATOM 0 HD13 LEU A 22 0.541 12.648 -15.103 1.00 73.40 H new ATOM 0 HD21 LEU A 22 1.474 15.581 -15.223 1.00 2.10 H new ATOM 0 HD22 LEU A 22 1.925 14.350 -16.427 1.00 2.10 H new ATOM 0 HD23 LEU A 22 1.145 15.861 -16.950 1.00 2.10 H new ATOM 398 N ALA A 23 -1.580 12.993 -20.037 1.00 32.50 N ATOM 399 CA ALA A 23 -1.550 12.182 -21.248 1.00 43.22 C ATOM 400 C ALA A 23 -1.461 13.059 -22.493 1.00 21.40 C ATOM 401 O ALA A 23 -0.749 12.733 -23.443 1.00 14.41 O ATOM 402 CB ALA A 23 -2.779 11.288 -21.316 1.00 51.43 C ATOM 0 H ALA A 23 -2.341 12.767 -19.397 1.00 32.50 H new ATOM 0 HA ALA A 23 -0.660 11.554 -21.213 1.00 43.22 H new ATOM 0 HB1 ALA A 23 -2.743 10.688 -22.226 1.00 51.43 H new ATOM 0 HB2 ALA A 23 -2.798 10.629 -20.448 1.00 51.43 H new ATOM 0 HB3 ALA A 23 -3.678 11.905 -21.324 1.00 51.43 H new ATOM 408 N MET A 24 -2.188 14.171 -22.481 1.00 74.20 N ATOM 409 CA MET A 24 -2.191 15.094 -23.610 1.00 4.22 C ATOM 410 C MET A 24 -0.914 15.929 -23.632 1.00 12.02 C ATOM 411 O MET A 24 -0.322 16.149 -24.689 1.00 71.33 O ATOM 412 CB MET A 24 -3.413 16.012 -23.543 1.00 60.21 C ATOM 413 CG MET A 24 -3.746 16.677 -24.868 1.00 52.45 C ATOM 414 SD MET A 24 -4.413 15.519 -26.079 1.00 50.30 S ATOM 415 CE MET A 24 -6.157 15.573 -25.674 1.00 41.11 C ATOM 0 H MET A 24 -2.783 14.455 -21.702 1.00 74.20 H new ATOM 0 HA MET A 24 -2.237 14.507 -24.527 1.00 4.22 H new ATOM 0 HB2 MET A 24 -4.274 15.433 -23.210 1.00 60.21 H new ATOM 0 HB3 MET A 24 -3.237 16.783 -22.793 1.00 60.21 H new ATOM 0 HG2 MET A 24 -4.469 17.475 -24.698 1.00 52.45 H new ATOM 0 HG3 MET A 24 -2.847 17.142 -25.273 1.00 52.45 H new ATOM 0 HE1 MET A 24 -6.706 14.906 -26.339 1.00 41.11 H new ATOM 0 HE2 MET A 24 -6.301 15.255 -24.641 1.00 41.11 H new ATOM 0 HE3 MET A 24 -6.527 16.591 -25.795 1.00 41.11 H new ATOM 425 N LEU A 25 -0.495 16.392 -22.459 1.00 54.23 N ATOM 426 CA LEU A 25 0.711 17.204 -22.344 1.00 65.40 C ATOM 427 C LEU A 25 1.899 16.510 -23.004 1.00 51.21 C ATOM 428 O LEU A 25 2.709 17.150 -23.676 1.00 30.55 O ATOM 429 CB LEU A 25 1.023 17.483 -20.873 1.00 0.42 C ATOM 430 CG LEU A 25 2.402 18.075 -20.579 1.00 63.25 C ATOM 431 CD1 LEU A 25 2.286 19.255 -19.627 1.00 74.14 C ATOM 432 CD2 LEU A 25 3.327 17.012 -20.004 1.00 12.03 C ATOM 0 H LEU A 25 -0.973 16.219 -21.575 1.00 54.23 H new ATOM 0 HA LEU A 25 0.534 18.149 -22.857 1.00 65.40 H new ATOM 0 HB2 LEU A 25 0.267 18.165 -20.485 1.00 0.42 H new ATOM 0 HB3 LEU A 25 0.925 16.550 -20.318 1.00 0.42 H new ATOM 0 HG LEU A 25 2.829 18.432 -21.516 1.00 63.25 H new ATOM 0 HD11 LEU A 25 3.278 19.662 -19.430 1.00 74.14 H new ATOM 0 HD12 LEU A 25 1.660 20.025 -20.077 1.00 74.14 H new ATOM 0 HD13 LEU A 25 1.837 18.924 -18.690 1.00 74.14 H new ATOM 0 HD21 LEU A 25 4.304 17.451 -19.801 1.00 12.03 H new ATOM 0 HD22 LEU A 25 2.904 16.624 -19.078 1.00 12.03 H new ATOM 0 HD23 LEU A 25 3.437 16.199 -20.721 1.00 12.03 H new