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 X(o=0,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 -14.927 13.450 -11.667 1.00 62.10 N ATOM 187 CA ALA A 12 -14.408 12.829 -12.879 1.00 65.31 C ATOM 188 C ALA A 12 -13.967 13.882 -13.890 1.00 70.22 C ATOM 189 O ALA A 12 -12.940 13.730 -14.552 1.00 71.02 O ATOM 190 CB ALA A 12 -15.455 11.911 -13.492 1.00 41.12 C ATOM 0 HA ALA A 12 -13.535 12.235 -12.608 1.00 65.31 H new ATOM 0 HB1 ALA A 12 -15.054 11.454 -14.397 1.00 41.12 H new ATOM 0 HB2 ALA A 12 -15.718 11.131 -12.778 1.00 41.12 H new ATOM 0 HB3 ALA A 12 -16.345 12.489 -13.742 1.00 41.12 H new ATOM 196 N PHE A 13 -14.750 14.949 -14.005 1.00 52.22 N ATOM 197 CA PHE A 13 -14.441 16.027 -14.938 1.00 15.15 C ATOM 198 C PHE A 13 -13.078 16.638 -14.630 1.00 4.31 C ATOM 199 O PHE A 13 -12.144 16.534 -15.426 1.00 2.34 O ATOM 200 CB PHE A 13 -15.523 17.108 -14.877 1.00 3.04 C ATOM 201 CG PHE A 13 -15.523 18.023 -16.067 1.00 50.44 C ATOM 202 CD1 PHE A 13 -14.625 19.075 -16.150 1.00 4.15 C ATOM 203 CD2 PHE A 13 -16.421 17.832 -17.105 1.00 12.02 C ATOM 204 CE1 PHE A 13 -14.623 19.919 -17.244 1.00 14.32 C ATOM 205 CE2 PHE A 13 -16.424 18.673 -18.202 1.00 34.21 C ATOM 206 CZ PHE A 13 -15.523 19.717 -18.272 1.00 15.22 C ATOM 0 H PHE A 13 -15.603 15.091 -13.464 1.00 52.22 H new ATOM 0 HA PHE A 13 -14.412 15.607 -15.944 1.00 15.15 H new ATOM 0 HB2 PHE A 13 -16.499 16.630 -14.796 1.00 3.04 H new ATOM 0 HB3 PHE A 13 -15.383 17.701 -13.973 1.00 3.04 H new ATOM 0 HD1 PHE A 13 -13.918 19.237 -15.350 1.00 4.15 H new ATOM 0 HD2 PHE A 13 -17.127 17.016 -17.056 1.00 12.02 H new ATOM 0 HE1 PHE A 13 -13.918 20.736 -17.295 1.00 14.32 H new ATOM 0 HE2 PHE A 13 -17.130 18.514 -19.003 1.00 34.21 H new ATOM 0 HZ PHE A 13 -15.522 20.374 -19.129 1.00 15.22 H new ATOM 216 N LYS A 14 -12.970 17.277 -13.470 1.00 33.23 N ATOM 217 CA LYS A 14 -11.722 17.905 -13.054 1.00 42.12 C ATOM 218 C LYS A 14 -10.573 16.903 -13.082 1.00 64.43 C ATOM 219 O LYS A 14 -9.477 17.215 -13.547 1.00 24.02 O ATOM 220 CB LYS A 14 -11.866 18.493 -11.648 1.00 62.35 C ATOM 221 CG LYS A 14 -10.701 19.375 -11.236 1.00 3.50 C ATOM 222 CD LYS A 14 -10.996 20.844 -11.492 1.00 22.13 C ATOM 223 CE LYS A 14 -9.774 21.712 -11.232 1.00 21.43 C ATOM 224 NZ LYS A 14 -9.966 23.103 -11.728 1.00 24.44 N ATOM 0 H LYS A 14 -13.733 17.374 -12.800 1.00 33.23 H new ATOM 0 HA LYS A 14 -11.498 18.708 -13.756 1.00 42.12 H new ATOM 0 HB2 LYS A 14 -12.786 19.075 -11.599 1.00 62.35 H new ATOM 0 HB3 LYS A 14 -11.965 17.678 -10.931 1.00 62.35 H new ATOM 0 HG2 LYS A 14 -10.486 19.225 -10.178 1.00 3.50 H new ATOM 0 HG3 LYS A 14 -9.808 19.081 -11.787 1.00 3.50 H new ATOM 0 HD2 LYS A 14 -11.324 20.976 -12.523 1.00 22.13 H new ATOM 0 HD3 LYS A 14 -11.817 21.168 -10.852 1.00 22.13 H new ATOM 0 HE2 LYS A 14 -9.565 21.733 -10.162 1.00 21.43 H new ATOM 0 HE3 LYS A 14 -8.904 21.270 -11.718 1.00 21.43 H new ATOM 0 HZ1 LYS A 14 -9.111 23.662 -11.532 1.00 24.44 H new ATOM 0 HZ2 LYS A 14 -10.141 23.085 -12.753 1.00 24.44 H new ATOM 0 HZ3 LYS A 14 -10.780 23.534 -11.246 1.00 24.44 H new ATOM 238 N GLN A 15 -10.832 15.698 -12.584 1.00 3.02 N ATOM 239 CA GLN A 15 -9.818 14.650 -12.553 1.00 51.33 C ATOM 240 C GLN A 15 -9.205 14.446 -13.934 1.00 64.15 C ATOM 241 O GLN A 15 -7.984 14.364 -14.077 1.00 14.55 O ATOM 242 CB GLN A 15 -10.425 13.339 -12.053 1.00 32.54 C ATOM 243 CG GLN A 15 -10.590 13.282 -10.543 1.00 32.25 C ATOM 244 CD GLN A 15 -9.652 12.286 -9.890 1.00 30.30 C ATOM 245 OE1 GLN A 15 -9.965 11.100 -9.780 1.00 74.15 O ATOM 246 NE2 GLN A 15 -8.493 12.763 -9.452 1.00 62.02 N ATOM 0 H GLN A 15 -11.735 15.423 -12.197 1.00 3.02 H new ATOM 0 HA GLN A 15 -9.030 14.962 -11.868 1.00 51.33 H new ATOM 0 HB2 GLN A 15 -11.399 13.197 -12.522 1.00 32.54 H new ATOM 0 HB3 GLN A 15 -9.793 12.510 -12.373 1.00 32.54 H new ATOM 0 HG2 GLN A 15 -10.411 14.272 -10.124 1.00 32.25 H new ATOM 0 HG3 GLN A 15 -11.620 13.016 -10.304 1.00 32.25 H new ATOM 0 HE21 GLN A 15 -8.274 13.753 -9.564 1.00 62.02 H new ATOM 0 HE22 GLN A 15 -7.822 12.139 -9.004 1.00 62.02 H new ATOM 255 N ARG A 16 -10.059 14.363 -14.949 1.00 45.45 N ATOM 256 CA ARG A 16 -9.600 14.167 -16.319 1.00 72.25 C ATOM 257 C ARG A 16 -8.917 15.424 -16.850 1.00 21.22 C ATOM 258 O ARG A 16 -7.864 15.351 -17.484 1.00 32.52 O ATOM 259 CB ARG A 16 -10.775 13.792 -17.224 1.00 75.02 C ATOM 260 CG ARG A 16 -11.027 12.295 -17.307 1.00 14.34 C ATOM 261 CD ARG A 16 -12.514 11.978 -17.275 1.00 53.25 C ATOM 262 NE ARG A 16 -13.066 11.807 -18.617 1.00 2.50 N ATOM 263 CZ ARG A 16 -14.291 11.353 -18.856 1.00 20.04 C ATOM 264 NH1 ARG A 16 -15.088 11.026 -17.848 1.00 32.21 N ATOM 265 NH2 ARG A 16 -14.721 11.225 -20.104 1.00 51.43 N ATOM 0 H ARG A 16 -11.072 14.428 -14.849 1.00 45.45 H new ATOM 0 HA ARG A 16 -8.875 13.353 -16.319 1.00 72.25 H new ATOM 0 HB2 ARG A 16 -11.676 14.284 -16.858 1.00 75.02 H new ATOM 0 HB3 ARG A 16 -10.587 14.176 -18.227 1.00 75.02 H new ATOM 0 HG2 ARG A 16 -10.590 11.902 -18.225 1.00 14.34 H new ATOM 0 HG3 ARG A 16 -10.529 11.794 -16.477 1.00 14.34 H new ATOM 0 HD2 ARG A 16 -12.679 11.069 -16.697 1.00 53.25 H new ATOM 0 HD3 ARG A 16 -13.045 12.781 -16.764 1.00 53.25 H new ATOM 0 HE ARG A 16 -12.478 12.050 -19.414 1.00 2.50 H new ATOM 0 HH11 ARG A 16 -14.761 11.123 -16.887 1.00 32.21 H new ATOM 0 HH12 ARG A 16 -16.028 10.678 -18.034 1.00 32.21 H new ATOM 0 HH21 ARG A 16 -14.111 11.475 -20.882 1.00 51.43 H new ATOM 0 HH22 ARG A 16 -15.662 10.876 -20.286 1.00 51.43 H new ATOM 279 N VAL A 17 -9.523 16.577 -16.586 1.00 75.13 N ATOM 280 CA VAL A 17 -8.974 17.850 -17.036 1.00 42.22 C ATOM 281 C VAL A 17 -7.513 17.994 -16.625 1.00 62.03 C ATOM 282 O VAL A 17 -6.688 18.496 -17.390 1.00 63.30 O ATOM 283 CB VAL A 17 -9.774 19.038 -16.470 1.00 52.33 C ATOM 284 CG1 VAL A 17 -9.167 20.357 -16.926 1.00 31.43 C ATOM 285 CG2 VAL A 17 -11.234 18.943 -16.886 1.00 34.33 C ATOM 0 H VAL A 17 -10.395 16.655 -16.062 1.00 75.13 H new ATOM 0 HA VAL A 17 -9.046 17.859 -18.124 1.00 42.22 H new ATOM 0 HB VAL A 17 -9.726 19.000 -15.382 1.00 52.33 H new ATOM 0 HG11 VAL A 17 -9.746 21.185 -16.516 1.00 31.43 H new ATOM 0 HG12 VAL A 17 -8.138 20.425 -16.574 1.00 31.43 H new ATOM 0 HG13 VAL A 17 -9.182 20.407 -18.015 1.00 31.43 H new ATOM 0 HG21 VAL A 17 -11.785 19.790 -16.477 1.00 34.33 H new ATOM 0 HG22 VAL A 17 -11.304 18.955 -17.974 1.00 34.33 H new ATOM 0 HG23 VAL A 17 -11.661 18.015 -16.505 1.00 34.33 H new ATOM 295 N LEU A 18 -7.199 17.550 -15.413 1.00 44.32 N ATOM 296 CA LEU A 18 -5.836 17.629 -14.899 1.00 65.44 C ATOM 297 C LEU A 18 -4.846 17.016 -15.885 1.00 61.41 C ATOM 298 O LEU A 18 -3.778 17.573 -16.137 1.00 44.32 O ATOM 299 CB LEU A 18 -5.737 16.915 -13.550 1.00 5.43 C ATOM 300 CG LEU A 18 -4.371 16.962 -12.864 1.00 45.53 C ATOM 301 CD1 LEU A 18 -4.513 17.417 -11.420 1.00 53.11 C ATOM 302 CD2 LEU A 18 -3.692 15.602 -12.932 1.00 74.15 C ATOM 0 H LEU A 18 -7.869 17.132 -14.768 1.00 44.32 H new ATOM 0 HA LEU A 18 -5.584 18.681 -14.766 1.00 65.44 H new ATOM 0 HB2 LEU A 18 -6.475 17.350 -12.876 1.00 5.43 H new ATOM 0 HB3 LEU A 18 -6.013 15.870 -13.693 1.00 5.43 H new ATOM 0 HG LEU A 18 -3.747 17.684 -13.391 1.00 45.53 H new ATOM 0 HD11 LEU A 18 -3.531 17.444 -10.949 1.00 53.11 H new ATOM 0 HD12 LEU A 18 -4.955 18.413 -11.394 1.00 53.11 H new ATOM 0 HD13 LEU A 18 -5.155 16.721 -10.881 1.00 53.11 H new ATOM 0 HD21 LEU A 18 -2.721 15.655 -12.439 1.00 74.15 H new ATOM 0 HD22 LEU A 18 -4.313 14.860 -12.431 1.00 74.15 H new ATOM 0 HD23 LEU A 18 -3.554 15.316 -13.975 1.00 74.15 H new ATOM 314 N LYS A 19 -5.209 15.865 -16.442 1.00 12.31 N ATOM 315 CA LYS A 19 -4.356 15.177 -17.403 1.00 71.13 C ATOM 316 C LYS A 19 -4.559 15.735 -18.808 1.00 43.52 C ATOM 317 O LYS A 19 -3.620 15.799 -19.602 1.00 72.24 O ATOM 318 CB LYS A 19 -4.649 13.675 -17.393 1.00 35.01 C ATOM 319 CG LYS A 19 -3.660 12.868 -16.570 1.00 74.30 C ATOM 320 CD LYS A 19 -3.940 11.377 -16.667 1.00 1.30 C ATOM 321 CE LYS A 19 -5.316 11.031 -16.118 1.00 5.30 C ATOM 322 NZ LYS A 19 -5.521 9.559 -16.024 1.00 51.42 N ATOM 0 H LYS A 19 -6.089 15.389 -16.244 1.00 12.31 H new ATOM 0 HA LYS A 19 -3.318 15.341 -17.112 1.00 71.13 H new ATOM 0 HB2 LYS A 19 -5.653 13.512 -17.002 1.00 35.01 H new ATOM 0 HB3 LYS A 19 -4.643 13.305 -18.418 1.00 35.01 H new ATOM 0 HG2 LYS A 19 -2.646 13.072 -16.915 1.00 74.30 H new ATOM 0 HG3 LYS A 19 -3.711 13.182 -15.527 1.00 74.30 H new ATOM 0 HD2 LYS A 19 -3.872 11.060 -17.708 1.00 1.30 H new ATOM 0 HD3 LYS A 19 -3.178 10.826 -16.116 1.00 1.30 H new ATOM 0 HE2 LYS A 19 -5.436 11.478 -15.131 1.00 5.30 H new ATOM 0 HE3 LYS A 19 -6.083 11.464 -16.760 1.00 5.30 H new ATOM 0 HZ1 LYS A 19 -6.470 9.364 -15.646 1.00 51.42 H new ATOM 0 HZ2 LYS A 19 -5.431 9.135 -16.969 1.00 51.42 H new ATOM 0 HZ3 LYS A 19 -4.805 9.149 -15.391 1.00 51.42 H new ATOM 336 N ARG A 20 -5.789 16.140 -19.107 1.00 44.44 N ATOM 337 CA ARG A 20 -6.114 16.694 -20.416 1.00 65.04 C ATOM 338 C ARG A 20 -5.169 17.838 -20.772 1.00 41.24 C ATOM 339 O ARG A 20 -4.669 17.918 -21.895 1.00 41.33 O ATOM 340 CB ARG A 20 -7.561 17.188 -20.440 1.00 73.50 C ATOM 341 CG ARG A 20 -8.167 17.232 -21.833 1.00 71.33 C ATOM 342 CD ARG A 20 -9.324 18.216 -21.907 1.00 21.01 C ATOM 343 NE ARG A 20 -10.487 17.644 -22.579 1.00 35.21 N ATOM 344 CZ ARG A 20 -11.308 16.769 -22.009 1.00 74.53 C ATOM 345 NH1 ARG A 20 -11.095 16.367 -20.764 1.00 5.42 N ATOM 346 NH2 ARG A 20 -12.346 16.293 -22.686 1.00 13.14 N ATOM 0 H ARG A 20 -6.577 16.095 -18.461 1.00 44.44 H new ATOM 0 HA ARG A 20 -5.995 15.903 -21.157 1.00 65.04 H new ATOM 0 HB2 ARG A 20 -8.168 16.539 -19.809 1.00 73.50 H new ATOM 0 HB3 ARG A 20 -7.603 18.186 -20.003 1.00 73.50 H new ATOM 0 HG2 ARG A 20 -7.401 17.515 -22.555 1.00 71.33 H new ATOM 0 HG3 ARG A 20 -8.516 16.237 -22.111 1.00 71.33 H new ATOM 0 HD2 ARG A 20 -9.603 18.524 -20.899 1.00 21.01 H new ATOM 0 HD3 ARG A 20 -9.004 19.113 -22.437 1.00 21.01 H new ATOM 0 HE ARG A 20 -10.680 17.932 -23.538 1.00 35.21 H new ATOM 0 HH11 ARG A 20 -10.298 16.730 -20.240 1.00 5.42 H new ATOM 0 HH12 ARG A 20 -11.728 15.695 -20.330 1.00 5.42 H new ATOM 0 HH21 ARG A 20 -12.513 16.599 -23.644 1.00 13.14 H new ATOM 0 HH22 ARG A 20 -12.976 15.621 -22.248 1.00 13.14 H new ATOM 360 N LEU A 21 -4.929 18.722 -19.810 1.00 33.21 N ATOM 361 CA LEU A 21 -4.045 19.863 -20.021 1.00 61.43 C ATOM 362 C LEU A 21 -2.682 19.407 -20.533 1.00 1.52 C ATOM 363 O LEU A 21 -2.039 20.102 -21.322 1.00 33.14 O ATOM 364 CB LEU A 21 -3.877 20.651 -18.721 1.00 72.21 C ATOM 365 CG LEU A 21 -3.511 22.127 -18.874 1.00 4.41 C ATOM 366 CD1 LEU A 21 -4.749 23.001 -18.750 1.00 75.31 C ATOM 367 CD2 LEU A 21 -2.468 22.528 -17.840 1.00 71.22 C ATOM 0 H LEU A 21 -5.335 18.671 -18.875 1.00 33.21 H new ATOM 0 HA LEU A 21 -4.498 20.509 -20.773 1.00 61.43 H new ATOM 0 HB2 LEU A 21 -4.807 20.585 -18.156 1.00 72.21 H new ATOM 0 HB3 LEU A 21 -3.106 20.166 -18.123 1.00 72.21 H new ATOM 0 HG LEU A 21 -3.086 22.274 -19.867 1.00 4.41 H new ATOM 0 HD11 LEU A 21 -4.468 24.048 -18.862 1.00 75.31 H new ATOM 0 HD12 LEU A 21 -5.464 22.732 -19.528 1.00 75.31 H new ATOM 0 HD13 LEU A 21 -5.204 22.850 -17.771 1.00 75.31 H new ATOM 0 HD21 LEU A 21 -2.219 23.582 -17.964 1.00 71.22 H new ATOM 0 HD22 LEU A 21 -2.867 22.364 -16.839 1.00 71.22 H new ATOM 0 HD23 LEU A 21 -1.570 21.925 -17.976 1.00 71.22 H new ATOM 379 N LEU A 22 -2.247 18.237 -20.081 1.00 31.53 N ATOM 380 CA LEU A 22 -0.961 17.687 -20.494 1.00 63.52 C ATOM 381 C LEU A 22 -1.047 17.096 -21.898 1.00 30.32 C ATOM 382 O LEU A 22 -0.302 17.490 -22.795 1.00 34.12 O ATOM 383 CB LEU A 22 -0.500 16.615 -19.505 1.00 32.32 C ATOM 384 CG LEU A 22 0.152 17.124 -18.219 1.00 33.02 C ATOM 385 CD1 LEU A 22 0.100 16.058 -17.136 1.00 31.24 C ATOM 386 CD2 LEU A 22 1.589 17.550 -18.482 1.00 14.20 C ATOM 0 H LEU A 22 -2.766 17.650 -19.428 1.00 31.53 H new ATOM 0 HA LEU A 22 -0.234 18.499 -20.505 1.00 63.52 H new ATOM 0 HB2 LEU A 22 -1.361 16.004 -19.235 1.00 32.32 H new ATOM 0 HB3 LEU A 22 0.208 15.961 -20.013 1.00 32.32 H new ATOM 0 HG LEU A 22 -0.406 17.993 -17.871 1.00 33.02 H new ATOM 0 HD11 LEU A 22 0.569 16.438 -16.228 1.00 31.24 H new ATOM 0 HD12 LEU A 22 -0.939 15.801 -16.928 1.00 31.24 H new ATOM 0 HD13 LEU A 22 0.633 15.169 -17.474 1.00 31.24 H new ATOM 0 HD21 LEU A 22 2.037 17.909 -17.556 1.00 14.20 H new ATOM 0 HD22 LEU A 22 2.159 16.698 -18.854 1.00 14.20 H new ATOM 0 HD23 LEU A 22 1.602 18.348 -19.225 1.00 14.20 H new ATOM 398 N ALA A 23 -1.962 16.149 -22.081 1.00 12.53 N ATOM 399 CA ALA A 23 -2.149 15.508 -23.376 1.00 20.51 C ATOM 400 C ALA A 23 -2.285 16.543 -24.487 1.00 64.23 C ATOM 401 O ALA A 23 -1.754 16.364 -25.583 1.00 23.10 O ATOM 402 CB ALA A 23 -3.371 14.601 -23.344 1.00 45.04 C ATOM 0 H ALA A 23 -2.585 15.809 -21.348 1.00 12.53 H new ATOM 0 HA ALA A 23 -1.266 14.904 -23.585 1.00 20.51 H new ATOM 0 HB1 ALA A 23 -3.499 14.128 -24.318 1.00 45.04 H new ATOM 0 HB2 ALA A 23 -3.234 13.833 -22.583 1.00 45.04 H new ATOM 0 HB3 ALA A 23 -4.256 15.191 -23.108 1.00 45.04 H new ATOM 408 N MET A 24 -3.000 17.625 -24.197 1.00 45.05 N ATOM 409 CA MET A 24 -3.204 18.689 -25.173 1.00 51.24 C ATOM 410 C MET A 24 -1.966 19.573 -25.281 1.00 42.33 C ATOM 411 O MET A 24 -1.584 19.993 -26.374 1.00 45.14 O ATOM 412 CB MET A 24 -4.418 19.537 -24.789 1.00 32.35 C ATOM 413 CG MET A 24 -4.978 20.355 -25.941 1.00 1.12 C ATOM 414 SD MET A 24 -5.864 19.346 -27.144 1.00 22.43 S ATOM 415 CE MET A 24 -7.514 20.030 -27.011 1.00 4.32 C ATOM 0 H MET A 24 -3.447 17.788 -23.295 1.00 45.05 H new ATOM 0 HA MET A 24 -3.385 18.227 -26.144 1.00 51.24 H new ATOM 0 HB2 MET A 24 -5.201 18.883 -24.405 1.00 32.35 H new ATOM 0 HB3 MET A 24 -4.139 20.210 -23.978 1.00 32.35 H new ATOM 0 HG2 MET A 24 -5.650 21.117 -25.547 1.00 1.12 H new ATOM 0 HG3 MET A 24 -4.162 20.877 -26.441 1.00 1.12 H new ATOM 0 HE1 MET A 24 -8.181 19.508 -27.697 1.00 4.32 H new ATOM 0 HE2 MET A 24 -7.877 19.910 -25.990 1.00 4.32 H new ATOM 0 HE3 MET A 24 -7.490 21.090 -27.265 1.00 4.32 H new ATOM 425 N LEU A 25 -1.343 19.853 -24.142 1.00 20.13 N ATOM 426 CA LEU A 25 -0.147 20.688 -24.108 1.00 72.13 C ATOM 427 C LEU A 25 0.906 20.170 -25.082 1.00 63.31 C ATOM 428 O LEU A 25 1.380 20.905 -25.949 1.00 33.32 O ATOM 429 CB LEU A 25 0.429 20.732 -22.692 1.00 32.42 C ATOM 430 CG LEU A 25 1.841 21.303 -22.559 1.00 13.23 C ATOM 431 CD1 LEU A 25 1.888 22.358 -21.465 1.00 5.53 C ATOM 432 CD2 LEU A 25 2.841 20.192 -22.275 1.00 3.42 C ATOM 0 H LEU A 25 -1.646 19.514 -23.229 1.00 20.13 H new ATOM 0 HA LEU A 25 -0.430 21.697 -24.409 1.00 72.13 H new ATOM 0 HB2 LEU A 25 -0.241 21.323 -22.067 1.00 32.42 H new ATOM 0 HB3 LEU A 25 0.429 19.719 -22.290 1.00 32.42 H new ATOM 0 HG LEU A 25 2.112 21.775 -23.503 1.00 13.23 H new ATOM 0 HD11 LEU A 25 2.900 22.754 -21.384 1.00 5.53 H new ATOM 0 HD12 LEU A 25 1.201 23.168 -21.710 1.00 5.53 H new ATOM 0 HD13 LEU A 25 1.597 21.910 -20.515 1.00 5.53 H new ATOM 0 HD21 LEU A 25 3.841 20.617 -22.183 1.00 3.42 H new ATOM 0 HD22 LEU A 25 2.573 19.690 -21.345 1.00 3.42 H new ATOM 0 HD23 LEU A 25 2.826 19.472 -23.093 1.00 3.42 H new