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= -0.0166 K(o=-0.017,f=-1.4) 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 -15.530 12.772 -10.156 1.00 34.34 N ATOM 187 CA ALA A 12 -15.090 12.064 -11.351 1.00 65.20 C ATOM 188 C ALA A 12 -14.606 13.039 -12.419 1.00 61.43 C ATOM 189 O ALA A 12 -13.596 12.799 -13.082 1.00 31.44 O ATOM 190 CB ALA A 12 -16.215 11.196 -11.896 1.00 4.32 C ATOM 0 HA ALA A 12 -14.253 11.422 -11.075 1.00 65.20 H new ATOM 0 HB1 ALA A 12 -15.871 10.673 -12.789 1.00 4.32 H new ATOM 0 HB2 ALA A 12 -16.511 10.468 -11.141 1.00 4.32 H new ATOM 0 HB3 ALA A 12 -17.069 11.824 -12.149 1.00 4.32 H new ATOM 196 N PHE A 13 -15.333 14.139 -12.583 1.00 32.34 N ATOM 197 CA PHE A 13 -14.979 15.149 -13.572 1.00 41.53 C ATOM 198 C PHE A 13 -13.600 15.735 -13.282 1.00 62.45 C ATOM 199 O PHE A 13 -12.654 15.532 -14.044 1.00 23.42 O ATOM 200 CB PHE A 13 -16.025 16.266 -13.590 1.00 35.53 C ATOM 201 CG PHE A 13 -16.010 17.082 -14.850 1.00 74.25 C ATOM 202 CD1 PHE A 13 -16.053 16.466 -16.091 1.00 21.31 C ATOM 203 CD2 PHE A 13 -15.954 18.465 -14.795 1.00 53.13 C ATOM 204 CE1 PHE A 13 -16.038 17.215 -17.252 1.00 74.54 C ATOM 205 CE2 PHE A 13 -15.940 19.219 -15.954 1.00 1.24 C ATOM 206 CZ PHE A 13 -15.983 18.593 -17.184 1.00 31.13 C ATOM 0 H PHE A 13 -16.171 14.353 -12.043 1.00 32.34 H new ATOM 0 HA PHE A 13 -14.953 14.669 -14.550 1.00 41.53 H new ATOM 0 HB2 PHE A 13 -17.015 15.828 -13.462 1.00 35.53 H new ATOM 0 HB3 PHE A 13 -15.856 16.925 -12.738 1.00 35.53 H new ATOM 0 HD1 PHE A 13 -16.099 15.389 -16.151 1.00 21.31 H new ATOM 0 HD2 PHE A 13 -15.921 18.960 -13.836 1.00 53.13 H new ATOM 0 HE1 PHE A 13 -16.069 16.723 -18.213 1.00 74.54 H new ATOM 0 HE2 PHE A 13 -15.895 20.297 -15.897 1.00 1.24 H new ATOM 0 HZ PHE A 13 -15.974 19.180 -18.091 1.00 31.13 H new ATOM 216 N LYS A 14 -13.493 16.463 -12.176 1.00 73.32 N ATOM 217 CA LYS A 14 -12.231 17.078 -11.783 1.00 72.11 C ATOM 218 C LYS A 14 -11.106 16.048 -11.765 1.00 52.03 C ATOM 219 O LYS A 14 -9.957 16.367 -12.067 1.00 44.10 O ATOM 220 CB LYS A 14 -12.364 17.727 -10.404 1.00 14.33 C ATOM 221 CG LYS A 14 -11.083 18.377 -9.911 1.00 21.21 C ATOM 222 CD LYS A 14 -10.549 17.684 -8.669 1.00 24.24 C ATOM 223 CE LYS A 14 -11.015 18.379 -7.399 1.00 32.44 C ATOM 224 NZ LYS A 14 -10.052 18.192 -6.278 1.00 71.42 N ATOM 0 H LYS A 14 -14.266 16.642 -11.535 1.00 73.32 H new ATOM 0 HA LYS A 14 -11.986 17.845 -12.517 1.00 72.11 H new ATOM 0 HB2 LYS A 14 -13.152 18.479 -10.440 1.00 14.33 H new ATOM 0 HB3 LYS A 14 -12.678 16.971 -9.685 1.00 14.33 H new ATOM 0 HG2 LYS A 14 -10.331 18.344 -10.699 1.00 21.21 H new ATOM 0 HG3 LYS A 14 -11.269 19.428 -9.691 1.00 21.21 H new ATOM 0 HD2 LYS A 14 -10.881 16.646 -8.659 1.00 24.24 H new ATOM 0 HD3 LYS A 14 -9.459 17.670 -8.699 1.00 24.24 H new ATOM 0 HE2 LYS A 14 -11.143 19.444 -7.594 1.00 32.44 H new ATOM 0 HE3 LYS A 14 -11.990 17.989 -7.109 1.00 32.44 H new ATOM 0 HZ1 LYS A 14 -10.406 18.681 -5.431 1.00 71.42 H new ATOM 0 HZ2 LYS A 14 -9.949 17.177 -6.075 1.00 71.42 H new ATOM 0 HZ3 LYS A 14 -9.128 18.587 -6.545 1.00 71.42 H new ATOM 238 N GLN A 15 -11.446 14.813 -11.411 1.00 73.13 N ATOM 239 CA GLN A 15 -10.464 13.737 -11.356 1.00 22.14 C ATOM 240 C GLN A 15 -9.872 13.468 -12.735 1.00 71.02 C ATOM 241 O GLN A 15 -8.659 13.318 -12.882 1.00 71.55 O ATOM 242 CB GLN A 15 -11.104 12.461 -10.805 1.00 1.43 C ATOM 243 CG GLN A 15 -11.229 12.449 -9.290 1.00 31.03 C ATOM 244 CD GLN A 15 -9.904 12.201 -8.597 1.00 20.54 C ATOM 245 OE1 GLN A 15 -8.870 12.041 -9.247 1.00 14.53 O ATOM 246 NE2 GLN A 15 -9.927 12.166 -7.269 1.00 72.04 N ATOM 0 H GLN A 15 -12.394 14.533 -11.158 1.00 73.13 H new ATOM 0 HA GLN A 15 -9.659 14.048 -10.690 1.00 22.14 H new ATOM 0 HB2 GLN A 15 -12.095 12.342 -11.244 1.00 1.43 H new ATOM 0 HB3 GLN A 15 -10.511 11.602 -11.119 1.00 1.43 H new ATOM 0 HG2 GLN A 15 -11.637 13.403 -8.955 1.00 31.03 H new ATOM 0 HG3 GLN A 15 -11.940 11.677 -8.994 1.00 31.03 H new ATOM 0 HE21 GLN A 15 -10.806 12.304 -6.770 1.00 72.04 H new ATOM 0 HE22 GLN A 15 -9.066 12.002 -6.748 1.00 72.04 H new ATOM 255 N ARG A 16 -10.736 13.408 -13.743 1.00 54.50 N ATOM 256 CA ARG A 16 -10.299 13.156 -15.111 1.00 31.03 C ATOM 257 C ARG A 16 -9.637 14.395 -15.707 1.00 74.33 C ATOM 258 O ARG A 16 -8.556 14.314 -16.290 1.00 52.14 O ATOM 259 CB ARG A 16 -11.486 12.731 -15.978 1.00 24.22 C ATOM 260 CG ARG A 16 -11.312 11.363 -16.619 1.00 14.53 C ATOM 261 CD ARG A 16 -12.536 10.487 -16.401 1.00 52.45 C ATOM 262 NE ARG A 16 -12.676 9.474 -17.444 1.00 1.02 N ATOM 263 CZ ARG A 16 -13.800 8.804 -17.672 1.00 12.24 C ATOM 264 NH1 ARG A 16 -14.877 9.039 -16.935 1.00 1.54 N ATOM 265 NH2 ARG A 16 -13.849 7.897 -18.639 1.00 11.12 N ATOM 0 H ARG A 16 -11.743 13.531 -13.638 1.00 54.50 H new ATOM 0 HA ARG A 16 -9.567 12.349 -15.089 1.00 31.03 H new ATOM 0 HB2 ARG A 16 -12.388 12.724 -15.366 1.00 24.22 H new ATOM 0 HB3 ARG A 16 -11.637 13.474 -16.761 1.00 24.22 H new ATOM 0 HG2 ARG A 16 -11.133 11.481 -17.688 1.00 14.53 H new ATOM 0 HG3 ARG A 16 -10.433 10.873 -16.201 1.00 14.53 H new ATOM 0 HD2 ARG A 16 -12.464 9.999 -15.429 1.00 52.45 H new ATOM 0 HD3 ARG A 16 -13.429 11.111 -16.379 1.00 52.45 H new ATOM 0 HE ARG A 16 -11.866 9.270 -18.029 1.00 1.02 H new ATOM 0 HH11 ARG A 16 -14.844 9.736 -16.191 1.00 1.54 H new ATOM 0 HH12 ARG A 16 -15.739 8.523 -17.112 1.00 1.54 H new ATOM 0 HH21 ARG A 16 -13.023 7.713 -19.208 1.00 11.12 H new ATOM 0 HH22 ARG A 16 -14.713 7.383 -18.813 1.00 11.12 H new ATOM 279 N VAL A 17 -10.295 15.541 -15.558 1.00 24.53 N ATOM 280 CA VAL A 17 -9.770 16.796 -16.081 1.00 14.41 C ATOM 281 C VAL A 17 -8.334 17.025 -15.625 1.00 23.31 C ATOM 282 O VAL A 17 -7.492 17.486 -16.397 1.00 25.44 O ATOM 283 CB VAL A 17 -10.634 17.993 -15.639 1.00 30.33 C ATOM 284 CG1 VAL A 17 -10.054 19.295 -16.169 1.00 1.15 C ATOM 285 CG2 VAL A 17 -12.071 17.812 -16.103 1.00 34.12 C ATOM 0 H VAL A 17 -11.192 15.625 -15.080 1.00 24.53 H new ATOM 0 HA VAL A 17 -9.795 16.720 -17.168 1.00 14.41 H new ATOM 0 HB VAL A 17 -10.631 18.039 -14.550 1.00 30.33 H new ATOM 0 HG11 VAL A 17 -10.678 20.129 -15.847 1.00 1.15 H new ATOM 0 HG12 VAL A 17 -9.043 19.427 -15.783 1.00 1.15 H new ATOM 0 HG13 VAL A 17 -10.025 19.264 -17.258 1.00 1.15 H new ATOM 0 HG21 VAL A 17 -12.667 18.666 -15.782 1.00 34.12 H new ATOM 0 HG22 VAL A 17 -12.096 17.740 -17.190 1.00 34.12 H new ATOM 0 HG23 VAL A 17 -12.481 16.900 -15.669 1.00 34.12 H new ATOM 295 N LEU A 18 -8.060 16.699 -14.367 1.00 4.14 N ATOM 296 CA LEU A 18 -6.723 16.868 -13.806 1.00 73.23 C ATOM 297 C LEU A 18 -5.676 16.186 -14.681 1.00 50.21 C ATOM 298 O LEU A 18 -4.599 16.733 -14.919 1.00 23.31 O ATOM 299 CB LEU A 18 -6.668 16.299 -12.388 1.00 30.44 C ATOM 300 CG LEU A 18 -5.535 16.816 -11.500 1.00 53.13 C ATOM 301 CD1 LEU A 18 -4.189 16.337 -12.020 1.00 22.21 C ATOM 302 CD2 LEU A 18 -5.569 18.336 -11.424 1.00 74.40 C ATOM 0 H LEU A 18 -8.745 16.316 -13.716 1.00 4.14 H new ATOM 0 HA LEU A 18 -6.502 17.935 -13.771 1.00 73.23 H new ATOM 0 HB2 LEU A 18 -7.616 16.514 -11.895 1.00 30.44 H new ATOM 0 HB3 LEU A 18 -6.583 15.214 -12.456 1.00 30.44 H new ATOM 0 HG LEU A 18 -5.676 16.418 -10.495 1.00 53.13 H new ATOM 0 HD11 LEU A 18 -3.395 16.714 -11.376 1.00 22.21 H new ATOM 0 HD12 LEU A 18 -4.167 15.247 -12.023 1.00 22.21 H new ATOM 0 HD13 LEU A 18 -4.039 16.705 -13.035 1.00 22.21 H new ATOM 0 HD21 LEU A 18 -4.756 18.687 -10.788 1.00 74.40 H new ATOM 0 HD22 LEU A 18 -5.453 18.753 -12.424 1.00 74.40 H new ATOM 0 HD23 LEU A 18 -6.522 18.658 -11.005 1.00 74.40 H new ATOM 314 N LYS A 19 -6.000 14.990 -15.160 1.00 33.13 N ATOM 315 CA LYS A 19 -5.090 14.234 -16.012 1.00 31.34 C ATOM 316 C LYS A 19 -5.209 14.680 -17.465 1.00 64.24 C ATOM 317 O LYS A 19 -4.218 14.718 -18.196 1.00 31.44 O ATOM 318 CB LYS A 19 -5.382 12.735 -15.901 1.00 41.45 C ATOM 319 CG LYS A 19 -4.766 12.084 -14.675 1.00 42.33 C ATOM 320 CD LYS A 19 -4.551 10.595 -14.883 1.00 72.45 C ATOM 321 CE LYS A 19 -3.120 10.290 -15.300 1.00 12.51 C ATOM 322 NZ LYS A 19 -2.970 8.892 -15.790 1.00 13.23 N ATOM 0 H LYS A 19 -6.887 14.523 -14.972 1.00 33.13 H new ATOM 0 HA LYS A 19 -4.072 14.425 -15.674 1.00 31.34 H new ATOM 0 HB2 LYS A 19 -6.461 12.584 -15.878 1.00 41.45 H new ATOM 0 HB3 LYS A 19 -5.009 12.234 -16.794 1.00 41.45 H new ATOM 0 HG2 LYS A 19 -3.813 12.562 -14.448 1.00 42.33 H new ATOM 0 HG3 LYS A 19 -5.415 12.242 -13.813 1.00 42.33 H new ATOM 0 HD2 LYS A 19 -4.784 10.061 -13.962 1.00 72.45 H new ATOM 0 HD3 LYS A 19 -5.239 10.230 -15.646 1.00 72.45 H new ATOM 0 HE2 LYS A 19 -2.814 10.984 -16.083 1.00 12.51 H new ATOM 0 HE3 LYS A 19 -2.453 10.451 -14.453 1.00 12.51 H new ATOM 0 HZ1 LYS A 19 -1.981 8.724 -16.064 1.00 13.23 H new ATOM 0 HZ2 LYS A 19 -3.237 8.229 -15.035 1.00 13.23 H new ATOM 0 HZ3 LYS A 19 -3.587 8.745 -16.614 1.00 13.23 H new ATOM 336 N ARG A 20 -6.426 15.018 -17.879 1.00 3.15 N ATOM 337 CA ARG A 20 -6.673 15.462 -19.245 1.00 43.01 C ATOM 338 C ARG A 20 -5.737 16.607 -19.622 1.00 71.13 C ATOM 339 O ARG A 20 -5.161 16.619 -20.711 1.00 54.42 O ATOM 340 CB ARG A 20 -8.128 15.905 -19.405 1.00 32.12 C ATOM 341 CG ARG A 20 -8.811 15.323 -20.632 1.00 3.20 C ATOM 342 CD ARG A 20 -9.606 14.074 -20.287 1.00 61.44 C ATOM 343 NE ARG A 20 -10.881 14.023 -20.997 1.00 52.34 N ATOM 344 CZ ARG A 20 -10.986 13.817 -22.306 1.00 13.45 C ATOM 345 NH1 ARG A 20 -9.898 13.643 -23.042 1.00 42.11 N ATOM 346 NH2 ARG A 20 -12.182 13.785 -22.879 1.00 73.12 N ATOM 0 H ARG A 20 -7.256 14.993 -17.287 1.00 3.15 H new ATOM 0 HA ARG A 20 -6.481 14.623 -19.913 1.00 43.01 H new ATOM 0 HB2 ARG A 20 -8.687 15.614 -18.516 1.00 32.12 H new ATOM 0 HB3 ARG A 20 -8.163 16.993 -19.462 1.00 32.12 H new ATOM 0 HG2 ARG A 20 -9.475 16.069 -21.068 1.00 3.20 H new ATOM 0 HG3 ARG A 20 -8.062 15.082 -21.387 1.00 3.20 H new ATOM 0 HD2 ARG A 20 -9.018 13.190 -20.534 1.00 61.44 H new ATOM 0 HD3 ARG A 20 -9.788 14.045 -19.213 1.00 61.44 H new ATOM 0 HE ARG A 20 -11.738 14.153 -20.459 1.00 52.34 H new ATOM 0 HH11 ARG A 20 -8.977 13.667 -22.604 1.00 42.11 H new ATOM 0 HH12 ARG A 20 -9.981 13.485 -24.046 1.00 42.11 H new ATOM 0 HH21 ARG A 20 -13.021 13.919 -22.315 1.00 73.12 H new ATOM 0 HH22 ARG A 20 -12.262 13.627 -23.883 1.00 73.12 H new ATOM 360 N LEU A 21 -5.591 17.567 -18.716 1.00 44.22 N ATOM 361 CA LEU A 21 -4.725 18.717 -18.953 1.00 53.44 C ATOM 362 C LEU A 21 -3.317 18.270 -19.332 1.00 40.42 C ATOM 363 O LEU A 21 -2.640 18.922 -20.129 1.00 13.33 O ATOM 364 CB LEU A 21 -4.673 19.606 -17.710 1.00 12.53 C ATOM 365 CG LEU A 21 -4.744 21.114 -17.958 1.00 72.55 C ATOM 366 CD1 LEU A 21 -5.402 21.818 -16.782 1.00 43.42 C ATOM 367 CD2 LEU A 21 -3.354 21.678 -18.212 1.00 0.34 C ATOM 0 H LEU A 21 -6.061 17.572 -17.811 1.00 44.22 H new ATOM 0 HA LEU A 21 -5.140 19.288 -19.783 1.00 53.44 H new ATOM 0 HB2 LEU A 21 -5.497 19.327 -17.054 1.00 12.53 H new ATOM 0 HB3 LEU A 21 -3.750 19.390 -17.172 1.00 12.53 H new ATOM 0 HG LEU A 21 -5.353 21.289 -18.845 1.00 72.55 H new ATOM 0 HD11 LEU A 21 -5.444 22.890 -16.976 1.00 43.42 H new ATOM 0 HD12 LEU A 21 -6.413 21.434 -16.648 1.00 43.42 H new ATOM 0 HD13 LEU A 21 -4.821 21.636 -15.878 1.00 43.42 H new ATOM 0 HD21 LEU A 21 -3.423 22.752 -18.386 1.00 0.34 H new ATOM 0 HD22 LEU A 21 -2.721 21.491 -17.344 1.00 0.34 H new ATOM 0 HD23 LEU A 21 -2.920 21.195 -19.088 1.00 0.34 H new ATOM 379 N LEU A 22 -2.882 17.154 -18.758 1.00 41.23 N ATOM 380 CA LEU A 22 -1.554 16.618 -19.037 1.00 73.33 C ATOM 381 C LEU A 22 -1.522 15.923 -20.395 1.00 42.41 C ATOM 382 O LEU A 22 -0.726 16.276 -21.265 1.00 10.51 O ATOM 383 CB LEU A 22 -1.138 15.637 -17.940 1.00 32.40 C ATOM 384 CG LEU A 22 -0.595 16.259 -16.653 1.00 41.45 C ATOM 385 CD1 LEU A 22 -1.241 15.618 -15.436 1.00 32.25 C ATOM 386 CD2 LEU A 22 0.919 16.120 -16.592 1.00 2.14 C ATOM 0 H LEU A 22 -3.429 16.603 -18.097 1.00 41.23 H new ATOM 0 HA LEU A 22 -0.850 17.450 -19.058 1.00 73.33 H new ATOM 0 HB2 LEU A 22 -2.000 15.020 -17.686 1.00 32.40 H new ATOM 0 HB3 LEU A 22 -0.378 14.970 -18.346 1.00 32.40 H new ATOM 0 HG LEU A 22 -0.843 17.320 -16.652 1.00 41.45 H new ATOM 0 HD11 LEU A 22 -0.842 16.074 -14.530 1.00 32.25 H new ATOM 0 HD12 LEU A 22 -2.320 15.770 -15.474 1.00 32.25 H new ATOM 0 HD13 LEU A 22 -1.025 14.550 -15.430 1.00 32.25 H new ATOM 0 HD21 LEU A 22 1.289 16.568 -15.670 1.00 2.14 H new ATOM 0 HD22 LEU A 22 1.189 15.064 -16.616 1.00 2.14 H new ATOM 0 HD23 LEU A 22 1.366 16.628 -17.447 1.00 2.14 H new ATOM 398 N ALA A 23 -2.393 14.936 -20.570 1.00 35.42 N ATOM 399 CA ALA A 23 -2.467 14.195 -21.823 1.00 35.20 C ATOM 400 C ALA A 23 -2.576 15.141 -23.014 1.00 70.42 C ATOM 401 O ALA A 23 -1.970 14.909 -24.060 1.00 22.22 O ATOM 402 CB ALA A 23 -3.648 13.235 -21.800 1.00 24.34 C ATOM 0 H ALA A 23 -3.058 14.630 -19.860 1.00 35.42 H new ATOM 0 HA ALA A 23 -1.547 13.620 -21.931 1.00 35.20 H new ATOM 0 HB1 ALA A 23 -3.691 12.688 -22.742 1.00 24.34 H new ATOM 0 HB2 ALA A 23 -3.528 12.531 -20.977 1.00 24.34 H new ATOM 0 HB3 ALA A 23 -4.572 13.798 -21.665 1.00 24.34 H new ATOM 408 N MET A 24 -3.353 16.206 -22.849 1.00 4.42 N ATOM 409 CA MET A 24 -3.540 17.187 -23.911 1.00 44.45 C ATOM 410 C MET A 24 -2.314 18.086 -24.044 1.00 62.41 C ATOM 411 O MET A 24 -1.872 18.391 -25.153 1.00 33.22 O ATOM 412 CB MET A 24 -4.782 18.037 -23.637 1.00 42.33 C ATOM 413 CG MET A 24 -5.156 18.956 -24.789 1.00 42.11 C ATOM 414 SD MET A 24 -6.906 19.388 -24.793 1.00 14.13 S ATOM 415 CE MET A 24 -6.836 21.091 -24.241 1.00 71.23 C ATOM 0 H MET A 24 -3.863 16.412 -21.990 1.00 4.42 H new ATOM 0 HA MET A 24 -3.677 16.648 -24.848 1.00 44.45 H new ATOM 0 HB2 MET A 24 -5.623 17.378 -23.421 1.00 42.33 H new ATOM 0 HB3 MET A 24 -4.611 18.638 -22.744 1.00 42.33 H new ATOM 0 HG2 MET A 24 -4.561 19.867 -24.729 1.00 42.11 H new ATOM 0 HG3 MET A 24 -4.903 18.471 -25.732 1.00 42.11 H new ATOM 0 HE1 MET A 24 -7.845 21.499 -24.192 1.00 71.23 H new ATOM 0 HE2 MET A 24 -6.379 21.135 -23.253 1.00 71.23 H new ATOM 0 HE3 MET A 24 -6.241 21.677 -24.942 1.00 71.23 H new ATOM 425 N LEU A 25 -1.769 18.506 -22.908 1.00 44.21 N ATOM 426 CA LEU A 25 -0.593 19.370 -22.897 1.00 51.15 C ATOM 427 C LEU A 25 0.571 18.715 -23.633 1.00 61.34 C ATOM 428 O LEU A 25 1.309 19.377 -24.363 1.00 54.04 O ATOM 429 CB LEU A 25 -0.185 19.692 -21.459 1.00 15.13 C ATOM 430 CG LEU A 25 1.130 20.452 -21.288 1.00 3.20 C ATOM 431 CD1 LEU A 25 0.953 21.916 -21.660 1.00 43.04 C ATOM 432 CD2 LEU A 25 1.641 20.321 -19.860 1.00 54.13 C ATOM 0 H LEU A 25 -2.122 18.263 -21.983 1.00 44.21 H new ATOM 0 HA LEU A 25 -0.849 20.296 -23.411 1.00 51.15 H new ATOM 0 HB2 LEU A 25 -0.982 20.277 -20.999 1.00 15.13 H new ATOM 0 HB3 LEU A 25 -0.115 18.756 -20.904 1.00 15.13 H new ATOM 0 HG LEU A 25 1.869 20.014 -21.959 1.00 3.20 H new ATOM 0 HD11 LEU A 25 1.900 22.441 -21.532 1.00 43.04 H new ATOM 0 HD12 LEU A 25 0.634 21.991 -22.700 1.00 43.04 H new ATOM 0 HD13 LEU A 25 0.198 22.367 -21.015 1.00 43.04 H new ATOM 0 HD21 LEU A 25 2.578 20.868 -19.757 1.00 54.13 H new ATOM 0 HD22 LEU A 25 0.903 20.732 -19.170 1.00 54.13 H new ATOM 0 HD23 LEU A 25 1.808 19.269 -19.628 1.00 54.13 H new