USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=1 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=-0.11) USER MOD Single : A 19 LYS NZ :NH3+ 144:sc= 0.231 (180deg=0) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N ALA A 12 -14.850 14.232 -11.262 1.00 35.11 N ATOM 187 CA ALA A 12 -14.424 13.571 -12.489 1.00 31.30 C ATOM 188 C ALA A 12 -13.938 14.585 -13.519 1.00 13.12 C ATOM 189 O ALA A 12 -12.940 14.360 -14.203 1.00 40.24 O ATOM 190 CB ALA A 12 -15.561 12.737 -13.062 1.00 2.22 C ATOM 0 HA ALA A 12 -13.591 12.911 -12.246 1.00 31.30 H new ATOM 0 HB1 ALA A 12 -15.228 12.249 -13.978 1.00 2.22 H new ATOM 0 HB2 ALA A 12 -15.859 11.981 -12.336 1.00 2.22 H new ATOM 0 HB3 ALA A 12 -16.411 13.383 -13.283 1.00 2.22 H new ATOM 196 N PHE A 13 -14.651 15.702 -13.624 1.00 62.23 N ATOM 197 CA PHE A 13 -14.293 16.750 -14.572 1.00 40.44 C ATOM 198 C PHE A 13 -12.877 17.256 -14.315 1.00 4.33 C ATOM 199 O PHE A 13 -11.986 17.095 -15.149 1.00 25.42 O ATOM 200 CB PHE A 13 -15.286 17.911 -14.481 1.00 22.14 C ATOM 201 CG PHE A 13 -15.280 18.802 -15.690 1.00 2.13 C ATOM 202 CD1 PHE A 13 -15.602 18.298 -16.940 1.00 12.25 C ATOM 203 CD2 PHE A 13 -14.952 20.144 -15.576 1.00 72.54 C ATOM 204 CE1 PHE A 13 -15.597 19.116 -18.054 1.00 25.03 C ATOM 205 CE2 PHE A 13 -14.945 20.966 -16.687 1.00 53.30 C ATOM 206 CZ PHE A 13 -15.269 20.452 -17.927 1.00 61.12 C ATOM 0 H PHE A 13 -15.479 15.904 -13.064 1.00 62.23 H new ATOM 0 HA PHE A 13 -14.332 16.326 -15.575 1.00 40.44 H new ATOM 0 HB2 PHE A 13 -16.290 17.510 -14.340 1.00 22.14 H new ATOM 0 HB3 PHE A 13 -15.055 18.508 -13.599 1.00 22.14 H new ATOM 0 HD1 PHE A 13 -15.860 17.254 -17.045 1.00 12.25 H new ATOM 0 HD2 PHE A 13 -14.699 20.552 -14.608 1.00 72.54 H new ATOM 0 HE1 PHE A 13 -15.849 18.711 -19.023 1.00 25.03 H new ATOM 0 HE2 PHE A 13 -14.686 22.010 -16.585 1.00 53.30 H new ATOM 0 HZ PHE A 13 -15.266 21.093 -18.796 1.00 61.12 H new ATOM 216 N LYS A 14 -12.676 17.871 -13.154 1.00 34.43 N ATOM 217 CA LYS A 14 -11.370 18.401 -12.783 1.00 64.33 C ATOM 218 C LYS A 14 -10.297 17.320 -12.878 1.00 34.12 C ATOM 219 O LYS A 14 -9.208 17.559 -13.397 1.00 63.34 O ATOM 220 CB LYS A 14 -11.411 18.970 -11.363 1.00 51.14 C ATOM 221 CG LYS A 14 -10.122 19.655 -10.945 1.00 3.21 C ATOM 222 CD LYS A 14 -10.384 20.786 -9.964 1.00 22.40 C ATOM 223 CE LYS A 14 -9.159 21.078 -9.111 1.00 10.51 C ATOM 224 NZ LYS A 14 -9.426 22.142 -8.103 1.00 74.22 N ATOM 0 H LYS A 14 -13.403 18.015 -12.453 1.00 34.43 H new ATOM 0 HA LYS A 14 -11.119 19.200 -13.481 1.00 64.33 H new ATOM 0 HB2 LYS A 14 -12.232 19.683 -11.290 1.00 51.14 H new ATOM 0 HB3 LYS A 14 -11.627 18.163 -10.663 1.00 51.14 H new ATOM 0 HG2 LYS A 14 -9.452 18.925 -10.490 1.00 3.21 H new ATOM 0 HG3 LYS A 14 -9.615 20.047 -11.827 1.00 3.21 H new ATOM 0 HD2 LYS A 14 -10.671 21.684 -10.511 1.00 22.40 H new ATOM 0 HD3 LYS A 14 -11.223 20.523 -9.320 1.00 22.40 H new ATOM 0 HE2 LYS A 14 -8.845 20.167 -8.602 1.00 10.51 H new ATOM 0 HE3 LYS A 14 -8.334 21.385 -9.754 1.00 10.51 H new ATOM 0 HZ1 LYS A 14 -8.567 22.312 -7.542 1.00 74.22 H new ATOM 0 HZ2 LYS A 14 -9.701 23.019 -8.589 1.00 74.22 H new ATOM 0 HZ3 LYS A 14 -10.196 21.839 -7.474 1.00 74.22 H new ATOM 238 N GLN A 15 -10.615 16.132 -12.374 1.00 30.15 N ATOM 239 CA GLN A 15 -9.678 15.015 -12.403 1.00 31.05 C ATOM 240 C GLN A 15 -9.196 14.746 -13.824 1.00 64.11 C ATOM 241 O GLN A 15 -8.024 14.437 -14.044 1.00 75.14 O ATOM 242 CB GLN A 15 -10.332 13.758 -11.827 1.00 35.12 C ATOM 243 CG GLN A 15 -10.586 13.835 -10.330 1.00 24.21 C ATOM 244 CD GLN A 15 -9.717 12.875 -9.541 1.00 71.20 C ATOM 245 OE1 GLN A 15 -9.704 11.672 -9.805 1.00 4.04 O ATOM 246 NE2 GLN A 15 -8.985 13.402 -8.566 1.00 54.25 N ATOM 0 H GLN A 15 -11.513 15.918 -11.941 1.00 30.15 H new ATOM 0 HA GLN A 15 -8.816 15.281 -11.791 1.00 31.05 H new ATOM 0 HB2 GLN A 15 -11.278 13.584 -12.339 1.00 35.12 H new ATOM 0 HB3 GLN A 15 -9.694 12.899 -12.035 1.00 35.12 H new ATOM 0 HG2 GLN A 15 -10.402 14.853 -9.986 1.00 24.21 H new ATOM 0 HG3 GLN A 15 -11.635 13.616 -10.132 1.00 24.21 H new ATOM 0 HE21 GLN A 15 -9.027 14.404 -8.382 1.00 54.25 H new ATOM 0 HE22 GLN A 15 -8.381 12.804 -8.001 1.00 54.25 H new ATOM 255 N ARG A 16 -10.106 14.865 -14.785 1.00 42.11 N ATOM 256 CA ARG A 16 -9.773 14.633 -16.185 1.00 52.15 C ATOM 257 C ARG A 16 -9.019 15.824 -16.770 1.00 23.05 C ATOM 258 O ARG A 16 -8.019 15.657 -17.468 1.00 70.13 O ATOM 259 CB ARG A 16 -11.043 14.373 -16.997 1.00 75.31 C ATOM 260 CG ARG A 16 -11.307 12.899 -17.259 1.00 74.10 C ATOM 261 CD ARG A 16 -12.087 12.262 -16.120 1.00 34.42 C ATOM 262 NE ARG A 16 -12.371 10.851 -16.372 1.00 5.30 N ATOM 263 CZ ARG A 16 -13.314 10.429 -17.206 1.00 33.11 C ATOM 264 NH1 ARG A 16 -14.061 11.304 -17.865 1.00 35.23 N ATOM 265 NH2 ARG A 16 -13.512 9.129 -17.382 1.00 61.35 N ATOM 0 H ARG A 16 -11.079 15.121 -14.620 1.00 42.11 H new ATOM 0 HA ARG A 16 -9.129 13.755 -16.238 1.00 52.15 H new ATOM 0 HB2 ARG A 16 -11.896 14.798 -16.468 1.00 75.31 H new ATOM 0 HB3 ARG A 16 -10.968 14.895 -17.951 1.00 75.31 H new ATOM 0 HG2 ARG A 16 -11.864 12.788 -18.190 1.00 74.10 H new ATOM 0 HG3 ARG A 16 -10.360 12.376 -17.390 1.00 74.10 H new ATOM 0 HD2 ARG A 16 -11.520 12.358 -15.194 1.00 34.42 H new ATOM 0 HD3 ARG A 16 -13.024 12.800 -15.977 1.00 34.42 H new ATOM 0 HE ARG A 16 -11.814 10.152 -15.880 1.00 5.30 H new ATOM 0 HH11 ARG A 16 -13.912 12.304 -17.732 1.00 35.23 H new ATOM 0 HH12 ARG A 16 -14.785 10.977 -18.505 1.00 35.23 H new ATOM 0 HH21 ARG A 16 -12.940 8.453 -16.876 1.00 61.35 H new ATOM 0 HH22 ARG A 16 -14.237 8.806 -18.023 1.00 61.35 H new ATOM 279 N VAL A 17 -9.505 17.026 -16.479 1.00 10.53 N ATOM 280 CA VAL A 17 -8.877 18.245 -16.974 1.00 41.42 C ATOM 281 C VAL A 17 -7.386 18.263 -16.657 1.00 1.42 C ATOM 282 O VAL A 17 -6.568 18.658 -17.488 1.00 45.44 O ATOM 283 CB VAL A 17 -9.534 19.501 -16.371 1.00 33.23 C ATOM 284 CG1 VAL A 17 -8.955 20.760 -16.996 1.00 44.31 C ATOM 285 CG2 VAL A 17 -11.044 19.451 -16.553 1.00 43.22 C ATOM 0 H VAL A 17 -10.332 17.182 -15.903 1.00 10.53 H new ATOM 0 HA VAL A 17 -9.016 18.255 -18.055 1.00 41.42 H new ATOM 0 HB VAL A 17 -9.320 19.524 -15.303 1.00 33.23 H new ATOM 0 HG11 VAL A 17 -9.432 21.636 -16.557 1.00 44.31 H new ATOM 0 HG12 VAL A 17 -7.882 20.799 -16.809 1.00 44.31 H new ATOM 0 HG13 VAL A 17 -9.136 20.749 -18.071 1.00 44.31 H new ATOM 0 HG21 VAL A 17 -11.492 20.346 -16.121 1.00 43.22 H new ATOM 0 HG22 VAL A 17 -11.281 19.403 -17.616 1.00 43.22 H new ATOM 0 HG23 VAL A 17 -11.442 18.568 -16.052 1.00 43.22 H new ATOM 295 N LEU A 18 -7.039 17.833 -15.449 1.00 3.11 N ATOM 296 CA LEU A 18 -5.645 17.799 -15.020 1.00 64.34 C ATOM 297 C LEU A 18 -4.780 17.064 -16.039 1.00 63.24 C ATOM 298 O LEU A 18 -3.691 17.520 -16.390 1.00 72.22 O ATOM 299 CB LEU A 18 -5.527 17.123 -13.653 1.00 53.11 C ATOM 300 CG LEU A 18 -4.259 17.434 -12.857 1.00 54.41 C ATOM 301 CD1 LEU A 18 -3.039 16.838 -13.542 1.00 35.13 C ATOM 302 CD2 LEU A 18 -4.094 18.937 -12.683 1.00 53.25 C ATOM 0 H LEU A 18 -7.704 17.503 -14.749 1.00 3.11 H new ATOM 0 HA LEU A 18 -5.290 18.827 -14.942 1.00 64.34 H new ATOM 0 HB2 LEU A 18 -6.389 17.412 -13.052 1.00 53.11 H new ATOM 0 HB3 LEU A 18 -5.586 16.044 -13.797 1.00 53.11 H new ATOM 0 HG LEU A 18 -4.353 16.982 -11.870 1.00 54.41 H new ATOM 0 HD11 LEU A 18 -2.146 17.070 -12.961 1.00 35.13 H new ATOM 0 HD12 LEU A 18 -3.154 15.757 -13.614 1.00 35.13 H new ATOM 0 HD13 LEU A 18 -2.941 17.260 -14.542 1.00 35.13 H new ATOM 0 HD21 LEU A 18 -3.187 19.140 -12.114 1.00 53.25 H new ATOM 0 HD22 LEU A 18 -4.022 19.411 -13.662 1.00 53.25 H new ATOM 0 HD23 LEU A 18 -4.955 19.338 -12.148 1.00 53.25 H new ATOM 314 N LYS A 19 -5.272 15.924 -16.513 1.00 40.23 N ATOM 315 CA LYS A 19 -4.547 15.127 -17.495 1.00 61.41 C ATOM 316 C LYS A 19 -4.730 15.694 -18.899 1.00 44.11 C ATOM 317 O LYS A 19 -3.813 15.651 -19.720 1.00 74.22 O ATOM 318 CB LYS A 19 -5.025 13.673 -17.455 1.00 5.21 C ATOM 319 CG LYS A 19 -4.392 12.856 -16.342 1.00 64.43 C ATOM 320 CD LYS A 19 -5.202 12.938 -15.060 1.00 20.14 C ATOM 321 CE LYS A 19 -5.603 11.557 -14.564 1.00 72.02 C ATOM 322 NZ LYS A 19 -6.657 11.629 -13.514 1.00 63.11 N ATOM 0 H LYS A 19 -6.171 15.531 -16.232 1.00 40.23 H new ATOM 0 HA LYS A 19 -3.487 15.163 -17.243 1.00 61.41 H new ATOM 0 HB2 LYS A 19 -6.108 13.658 -17.334 1.00 5.21 H new ATOM 0 HB3 LYS A 19 -4.805 13.200 -18.412 1.00 5.21 H new ATOM 0 HG2 LYS A 19 -4.309 11.815 -16.655 1.00 64.43 H new ATOM 0 HG3 LYS A 19 -3.379 13.214 -16.157 1.00 64.43 H new ATOM 0 HD2 LYS A 19 -4.619 13.446 -14.292 1.00 20.14 H new ATOM 0 HD3 LYS A 19 -6.096 13.538 -15.231 1.00 20.14 H new ATOM 0 HE2 LYS A 19 -5.965 10.961 -15.402 1.00 72.02 H new ATOM 0 HE3 LYS A 19 -4.727 11.046 -14.165 1.00 72.02 H new ATOM 0 HZ1 LYS A 19 -7.310 10.827 -13.622 1.00 63.11 H new ATOM 0 HZ2 LYS A 19 -6.214 11.591 -12.574 1.00 63.11 H new ATOM 0 HZ3 LYS A 19 -7.184 12.520 -13.612 1.00 63.11 H new ATOM 336 N ARG A 20 -5.917 16.227 -19.167 1.00 73.11 N ATOM 337 CA ARG A 20 -6.219 16.803 -20.472 1.00 11.32 C ATOM 338 C ARG A 20 -5.169 17.838 -20.865 1.00 40.12 C ATOM 339 O ARG A 20 -4.698 17.859 -22.003 1.00 62.31 O ATOM 340 CB ARG A 20 -7.606 17.448 -20.460 1.00 14.14 C ATOM 341 CG ARG A 20 -8.745 16.444 -20.527 1.00 33.14 C ATOM 342 CD ARG A 20 -10.012 17.075 -21.083 1.00 32.31 C ATOM 343 NE ARG A 20 -11.202 16.292 -20.757 1.00 43.53 N ATOM 344 CZ ARG A 20 -12.436 16.666 -21.074 1.00 54.03 C ATOM 345 NH1 ARG A 20 -12.643 17.804 -21.722 1.00 45.32 N ATOM 346 NH2 ARG A 20 -13.468 15.900 -20.744 1.00 32.04 N ATOM 0 H ARG A 20 -6.686 16.272 -18.498 1.00 73.11 H new ATOM 0 HA ARG A 20 -6.206 15.999 -21.208 1.00 11.32 H new ATOM 0 HB2 ARG A 20 -7.712 18.045 -19.554 1.00 14.14 H new ATOM 0 HB3 ARG A 20 -7.686 18.133 -21.304 1.00 14.14 H new ATOM 0 HG2 ARG A 20 -8.452 15.601 -21.153 1.00 33.14 H new ATOM 0 HG3 ARG A 20 -8.941 16.048 -19.531 1.00 33.14 H new ATOM 0 HD2 ARG A 20 -10.121 18.083 -20.683 1.00 32.31 H new ATOM 0 HD3 ARG A 20 -9.925 17.169 -22.165 1.00 32.31 H new ATOM 0 HE ARG A 20 -11.078 15.411 -20.259 1.00 43.53 H new ATOM 0 HH11 ARG A 20 -11.853 18.396 -21.979 1.00 45.32 H new ATOM 0 HH12 ARG A 20 -13.592 18.088 -21.964 1.00 45.32 H new ATOM 0 HH21 ARG A 20 -13.314 15.023 -20.246 1.00 32.04 H new ATOM 0 HH22 ARG A 20 -14.416 16.188 -20.988 1.00 32.04 H new ATOM 360 N LEU A 21 -4.807 18.696 -19.917 1.00 70.44 N ATOM 361 CA LEU A 21 -3.813 19.734 -20.164 1.00 43.24 C ATOM 362 C LEU A 21 -2.520 19.133 -20.707 1.00 73.40 C ATOM 363 O LEU A 21 -1.829 19.749 -21.518 1.00 45.34 O ATOM 364 CB LEU A 21 -3.527 20.510 -18.878 1.00 5.24 C ATOM 365 CG LEU A 21 -2.376 21.515 -18.942 1.00 24.25 C ATOM 366 CD1 LEU A 21 -2.717 22.768 -18.151 1.00 4.32 C ATOM 367 CD2 LEU A 21 -1.090 20.887 -18.422 1.00 14.33 C ATOM 0 H LEU A 21 -5.187 18.693 -18.971 1.00 70.44 H new ATOM 0 HA LEU A 21 -4.216 20.417 -20.912 1.00 43.24 H new ATOM 0 HB2 LEU A 21 -4.433 21.043 -18.590 1.00 5.24 H new ATOM 0 HB3 LEU A 21 -3.313 19.793 -18.085 1.00 5.24 H new ATOM 0 HG LEU A 21 -2.223 21.798 -19.984 1.00 24.25 H new ATOM 0 HD11 LEU A 21 -1.886 23.472 -18.208 1.00 4.32 H new ATOM 0 HD12 LEU A 21 -3.612 23.229 -18.568 1.00 4.32 H new ATOM 0 HD13 LEU A 21 -2.897 22.503 -17.109 1.00 4.32 H new ATOM 0 HD21 LEU A 21 -0.282 21.616 -18.475 1.00 14.33 H new ATOM 0 HD22 LEU A 21 -1.230 20.575 -17.387 1.00 14.33 H new ATOM 0 HD23 LEU A 21 -0.836 20.020 -19.031 1.00 14.33 H new ATOM 379 N LEU A 22 -2.201 17.925 -20.256 1.00 32.41 N ATOM 380 CA LEU A 22 -0.993 17.238 -20.698 1.00 25.52 C ATOM 381 C LEU A 22 -1.179 16.651 -22.093 1.00 71.24 C ATOM 382 O LEU A 22 -0.420 16.957 -23.013 1.00 34.14 O ATOM 383 CB LEU A 22 -0.623 16.129 -19.711 1.00 61.41 C ATOM 384 CG LEU A 22 0.114 16.573 -18.447 1.00 61.02 C ATOM 385 CD1 LEU A 22 -0.506 15.933 -17.215 1.00 12.32 C ATOM 386 CD2 LEU A 22 1.593 16.227 -18.543 1.00 11.13 C ATOM 0 H LEU A 22 -2.762 17.401 -19.584 1.00 32.41 H new ATOM 0 HA LEU A 22 -0.184 17.967 -20.736 1.00 25.52 H new ATOM 0 HB2 LEU A 22 -1.537 15.616 -19.413 1.00 61.41 H new ATOM 0 HB3 LEU A 22 -0.003 15.399 -20.231 1.00 61.41 H new ATOM 0 HG LEU A 22 0.019 17.655 -18.355 1.00 61.02 H new ATOM 0 HD11 LEU A 22 0.032 16.261 -16.325 1.00 12.32 H new ATOM 0 HD12 LEU A 22 -1.552 16.231 -17.137 1.00 12.32 H new ATOM 0 HD13 LEU A 22 -0.443 14.848 -17.298 1.00 12.32 H new ATOM 0 HD21 LEU A 22 2.102 16.550 -17.635 1.00 11.13 H new ATOM 0 HD22 LEU A 22 1.708 15.149 -18.659 1.00 11.13 H new ATOM 0 HD23 LEU A 22 2.030 16.733 -19.404 1.00 11.13 H new ATOM 398 N ALA A 23 -2.195 15.808 -22.244 1.00 72.41 N ATOM 399 CA ALA A 23 -2.484 15.181 -23.528 1.00 52.43 C ATOM 400 C ALA A 23 -2.538 16.218 -24.645 1.00 44.50 C ATOM 401 O ALA A 23 -2.058 15.977 -25.752 1.00 70.13 O ATOM 402 CB ALA A 23 -3.795 14.412 -23.457 1.00 63.31 C ATOM 0 H ALA A 23 -2.832 15.543 -21.493 1.00 72.41 H new ATOM 0 HA ALA A 23 -1.677 14.483 -23.753 1.00 52.43 H new ATOM 0 HB1 ALA A 23 -3.998 13.949 -24.423 1.00 63.31 H new ATOM 0 HB2 ALA A 23 -3.722 13.639 -22.692 1.00 63.31 H new ATOM 0 HB3 ALA A 23 -4.605 15.096 -23.205 1.00 63.31 H new ATOM 408 N MET A 24 -3.124 17.373 -24.347 1.00 34.14 N ATOM 409 CA MET A 24 -3.240 18.447 -25.326 1.00 64.14 C ATOM 410 C MET A 24 -1.917 19.192 -25.474 1.00 0.41 C ATOM 411 O MET A 24 -1.521 19.562 -26.580 1.00 51.12 O ATOM 412 CB MET A 24 -4.345 19.422 -24.918 1.00 54.21 C ATOM 413 CG MET A 24 -4.601 20.514 -25.944 1.00 15.42 C ATOM 414 SD MET A 24 -6.355 20.736 -26.299 1.00 53.30 S ATOM 415 CE MET A 24 -6.281 21.910 -27.650 1.00 73.43 C ATOM 0 H MET A 24 -3.526 17.589 -23.435 1.00 34.14 H new ATOM 0 HA MET A 24 -3.496 18.002 -26.288 1.00 64.14 H new ATOM 0 HB2 MET A 24 -5.268 18.865 -24.754 1.00 54.21 H new ATOM 0 HB3 MET A 24 -4.078 19.883 -23.967 1.00 54.21 H new ATOM 0 HG2 MET A 24 -4.186 21.454 -25.580 1.00 15.42 H new ATOM 0 HG3 MET A 24 -4.075 20.270 -26.867 1.00 15.42 H new ATOM 0 HE1 MET A 24 -7.292 22.148 -27.981 1.00 73.43 H new ATOM 0 HE2 MET A 24 -5.786 22.821 -27.314 1.00 73.43 H new ATOM 0 HE3 MET A 24 -5.720 21.477 -28.478 1.00 73.43 H new ATOM 425 N LEU A 25 -1.238 19.410 -24.353 1.00 42.43 N ATOM 426 CA LEU A 25 0.041 20.112 -24.358 1.00 10.41 C ATOM 427 C LEU A 25 1.007 19.478 -25.354 1.00 13.31 C ATOM 428 O LEU A 25 1.532 20.153 -26.240 1.00 21.24 O ATOM 429 CB LEU A 25 0.656 20.103 -22.957 1.00 74.42 C ATOM 430 CG LEU A 25 2.130 20.499 -22.868 1.00 72.13 C ATOM 431 CD1 LEU A 25 2.349 21.878 -23.471 1.00 62.21 C ATOM 432 CD2 LEU A 25 2.605 20.465 -21.423 1.00 60.21 C ATOM 0 H LEU A 25 -1.551 19.111 -23.430 1.00 42.43 H new ATOM 0 HA LEU A 25 -0.140 21.143 -24.662 1.00 10.41 H new ATOM 0 HB2 LEU A 25 0.080 20.779 -22.325 1.00 74.42 H new ATOM 0 HB3 LEU A 25 0.543 19.103 -22.539 1.00 74.42 H new ATOM 0 HG LEU A 25 2.716 19.778 -23.439 1.00 72.13 H new ATOM 0 HD11 LEU A 25 3.404 22.143 -23.399 1.00 62.21 H new ATOM 0 HD12 LEU A 25 2.048 21.869 -24.519 1.00 62.21 H new ATOM 0 HD13 LEU A 25 1.752 22.611 -22.928 1.00 62.21 H new ATOM 0 HD21 LEU A 25 3.656 20.750 -21.379 1.00 60.21 H new ATOM 0 HD22 LEU A 25 2.015 21.163 -20.829 1.00 60.21 H new ATOM 0 HD23 LEU A 25 2.485 19.458 -21.024 1.00 60.21 H new