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=-0.55) 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 -15.531 14.131 -11.192 1.00 15.42 N ATOM 187 CA ALA A 12 -15.244 13.435 -12.439 1.00 63.15 C ATOM 188 C ALA A 12 -14.738 14.402 -13.504 1.00 50.32 C ATOM 189 O ALA A 12 -13.778 14.110 -14.218 1.00 32.24 O ATOM 190 CB ALA A 12 -16.483 12.704 -12.934 1.00 31.33 C ATOM 0 HA ALA A 12 -14.458 12.705 -12.245 1.00 63.15 H new ATOM 0 HB1 ALA A 12 -16.253 12.189 -13.867 1.00 31.33 H new ATOM 0 HB2 ALA A 12 -16.800 11.977 -12.186 1.00 31.33 H new ATOM 0 HB3 ALA A 12 -17.285 13.422 -13.104 1.00 31.33 H new ATOM 196 N PHE A 13 -15.390 15.556 -13.607 1.00 33.41 N ATOM 197 CA PHE A 13 -15.008 16.566 -14.586 1.00 65.24 C ATOM 198 C PHE A 13 -13.544 16.961 -14.416 1.00 43.40 C ATOM 199 O PHE A 13 -12.723 16.748 -15.308 1.00 64.33 O ATOM 200 CB PHE A 13 -15.900 17.801 -14.452 1.00 13.11 C ATOM 201 CG PHE A 13 -15.893 18.681 -15.669 1.00 52.30 C ATOM 202 CD1 PHE A 13 -16.455 18.246 -16.858 1.00 63.24 C ATOM 203 CD2 PHE A 13 -15.324 19.944 -15.624 1.00 34.13 C ATOM 204 CE1 PHE A 13 -16.450 19.053 -17.980 1.00 52.42 C ATOM 205 CE2 PHE A 13 -15.317 20.756 -16.742 1.00 72.01 C ATOM 206 CZ PHE A 13 -15.880 20.310 -17.922 1.00 63.31 C ATOM 0 H PHE A 13 -16.186 15.814 -13.024 1.00 33.41 H new ATOM 0 HA PHE A 13 -15.138 16.139 -15.581 1.00 65.24 H new ATOM 0 HB2 PHE A 13 -16.922 17.481 -14.251 1.00 13.11 H new ATOM 0 HB3 PHE A 13 -15.573 18.383 -13.591 1.00 13.11 H new ATOM 0 HD1 PHE A 13 -16.902 17.264 -16.909 1.00 63.24 H new ATOM 0 HD2 PHE A 13 -14.881 20.298 -14.705 1.00 34.13 H new ATOM 0 HE1 PHE A 13 -16.891 18.701 -18.901 1.00 52.42 H new ATOM 0 HE2 PHE A 13 -14.872 21.739 -16.693 1.00 72.01 H new ATOM 0 HZ PHE A 13 -15.875 20.943 -18.797 1.00 63.31 H new ATOM 216 N LYS A 14 -13.224 17.540 -13.264 1.00 2.34 N ATOM 217 CA LYS A 14 -11.860 17.966 -12.973 1.00 41.14 C ATOM 218 C LYS A 14 -10.884 16.803 -13.119 1.00 60.14 C ATOM 219 O LYS A 14 -9.750 16.985 -13.560 1.00 44.22 O ATOM 220 CB LYS A 14 -11.774 18.543 -11.559 1.00 0.34 C ATOM 221 CG LYS A 14 -10.496 19.321 -11.295 1.00 61.44 C ATOM 222 CD LYS A 14 -10.705 20.399 -10.246 1.00 14.21 C ATOM 223 CE LYS A 14 -11.480 21.581 -10.808 1.00 53.03 C ATOM 224 NZ LYS A 14 -12.456 22.124 -9.823 1.00 74.42 N ATOM 0 H LYS A 14 -13.892 17.725 -12.515 1.00 2.34 H new ATOM 0 HA LYS A 14 -11.587 18.739 -13.691 1.00 41.14 H new ATOM 0 HB2 LYS A 14 -12.629 19.198 -11.390 1.00 0.34 H new ATOM 0 HB3 LYS A 14 -11.849 17.729 -10.838 1.00 0.34 H new ATOM 0 HG2 LYS A 14 -9.715 18.637 -10.964 1.00 61.44 H new ATOM 0 HG3 LYS A 14 -10.149 19.777 -12.222 1.00 61.44 H new ATOM 0 HD2 LYS A 14 -11.243 19.981 -9.395 1.00 14.21 H new ATOM 0 HD3 LYS A 14 -9.738 20.740 -9.875 1.00 14.21 H new ATOM 0 HE2 LYS A 14 -10.783 22.367 -11.099 1.00 53.03 H new ATOM 0 HE3 LYS A 14 -12.008 21.273 -11.710 1.00 53.03 H new ATOM 0 HZ1 LYS A 14 -12.964 22.928 -10.244 1.00 74.42 H new ATOM 0 HZ2 LYS A 14 -13.137 21.382 -9.564 1.00 74.42 H new ATOM 0 HZ3 LYS A 14 -11.950 22.442 -8.972 1.00 74.42 H new ATOM 238 N GLN A 15 -11.334 15.609 -12.748 1.00 21.21 N ATOM 239 CA GLN A 15 -10.500 14.416 -12.839 1.00 5.42 C ATOM 240 C GLN A 15 -10.036 14.184 -14.273 1.00 54.22 C ATOM 241 O GLN A 15 -8.868 13.884 -14.518 1.00 23.15 O ATOM 242 CB GLN A 15 -11.265 13.193 -12.333 1.00 72.41 C ATOM 243 CG GLN A 15 -11.301 13.081 -10.817 1.00 63.35 C ATOM 244 CD GLN A 15 -10.032 12.479 -10.247 1.00 23.12 C ATOM 245 OE1 GLN A 15 -9.004 13.149 -10.146 1.00 43.21 O ATOM 246 NE2 GLN A 15 -10.097 11.207 -9.869 1.00 40.52 N ATOM 0 H GLN A 15 -12.271 15.442 -12.382 1.00 21.21 H new ATOM 0 HA GLN A 15 -9.621 14.570 -12.213 1.00 5.42 H new ATOM 0 HB2 GLN A 15 -12.287 13.233 -12.710 1.00 72.41 H new ATOM 0 HB3 GLN A 15 -10.808 12.293 -12.745 1.00 72.41 H new ATOM 0 HG2 GLN A 15 -11.454 14.071 -10.387 1.00 63.35 H new ATOM 0 HG3 GLN A 15 -12.154 12.469 -10.522 1.00 63.35 H new ATOM 0 HE21 GLN A 15 -10.970 10.689 -9.971 1.00 40.52 H new ATOM 0 HE22 GLN A 15 -9.274 10.749 -9.477 1.00 40.52 H new ATOM 255 N ARG A 16 -10.960 14.325 -15.218 1.00 72.12 N ATOM 256 CA ARG A 16 -10.647 14.129 -16.628 1.00 63.24 C ATOM 257 C ARG A 16 -9.840 15.303 -17.174 1.00 42.14 C ATOM 258 O ARG A 16 -8.851 15.115 -17.883 1.00 60.51 O ATOM 259 CB ARG A 16 -11.932 13.959 -17.440 1.00 34.43 C ATOM 260 CG ARG A 16 -12.203 12.523 -17.858 1.00 32.53 C ATOM 261 CD ARG A 16 -13.348 11.917 -17.061 1.00 73.02 C ATOM 262 NE ARG A 16 -13.950 10.777 -17.748 1.00 54.51 N ATOM 263 CZ ARG A 16 -15.099 10.220 -17.380 1.00 3.31 C ATOM 264 NH1 ARG A 16 -15.766 10.696 -16.337 1.00 64.42 N ATOM 265 NH2 ARG A 16 -15.582 9.186 -18.056 1.00 33.24 N ATOM 0 H ARG A 16 -11.931 14.574 -15.032 1.00 72.12 H new ATOM 0 HA ARG A 16 -10.047 13.224 -16.718 1.00 63.24 H new ATOM 0 HB2 ARG A 16 -12.774 14.322 -16.851 1.00 34.43 H new ATOM 0 HB3 ARG A 16 -11.874 14.583 -18.332 1.00 34.43 H new ATOM 0 HG2 ARG A 16 -12.442 12.491 -18.921 1.00 32.53 H new ATOM 0 HG3 ARG A 16 -11.303 11.925 -17.715 1.00 32.53 H new ATOM 0 HD2 ARG A 16 -12.982 11.600 -16.085 1.00 73.02 H new ATOM 0 HD3 ARG A 16 -14.109 12.677 -16.885 1.00 73.02 H new ATOM 0 HE ARG A 16 -13.462 10.387 -18.554 1.00 54.51 H new ATOM 0 HH11 ARG A 16 -15.397 11.491 -15.816 1.00 64.42 H new ATOM 0 HH12 ARG A 16 -16.648 10.267 -16.056 1.00 64.42 H new ATOM 0 HH21 ARG A 16 -15.071 8.818 -18.859 1.00 33.24 H new ATOM 0 HH22 ARG A 16 -16.464 8.759 -17.773 1.00 33.24 H new ATOM 279 N VAL A 17 -10.269 16.516 -16.840 1.00 20.12 N ATOM 280 CA VAL A 17 -9.587 17.721 -17.296 1.00 4.14 C ATOM 281 C VAL A 17 -8.095 17.657 -16.989 1.00 3.44 C ATOM 282 O VAL A 17 -7.263 18.043 -17.811 1.00 52.33 O ATOM 283 CB VAL A 17 -10.181 18.983 -16.643 1.00 5.33 C ATOM 284 CG1 VAL A 17 -9.436 20.226 -17.107 1.00 61.32 C ATOM 285 CG2 VAL A 17 -11.666 19.095 -16.953 1.00 24.41 C ATOM 0 H VAL A 17 -11.086 16.690 -16.255 1.00 20.12 H new ATOM 0 HA VAL A 17 -9.731 17.778 -18.375 1.00 4.14 H new ATOM 0 HB VAL A 17 -10.064 18.901 -15.562 1.00 5.33 H new ATOM 0 HG11 VAL A 17 -9.870 21.108 -16.635 1.00 61.32 H new ATOM 0 HG12 VAL A 17 -8.385 20.145 -16.829 1.00 61.32 H new ATOM 0 HG13 VAL A 17 -9.519 20.317 -18.190 1.00 61.32 H new ATOM 0 HG21 VAL A 17 -12.069 19.992 -16.484 1.00 24.41 H new ATOM 0 HG22 VAL A 17 -11.809 19.154 -18.032 1.00 24.41 H new ATOM 0 HG23 VAL A 17 -12.186 18.219 -16.566 1.00 24.41 H new ATOM 295 N LEU A 18 -7.762 17.168 -15.800 1.00 24.44 N ATOM 296 CA LEU A 18 -6.368 17.052 -15.383 1.00 14.13 C ATOM 297 C LEU A 18 -5.545 16.315 -16.434 1.00 23.13 C ATOM 298 O LEU A 18 -4.441 16.736 -16.781 1.00 20.41 O ATOM 299 CB LEU A 18 -6.276 16.322 -14.042 1.00 4.35 C ATOM 300 CG LEU A 18 -4.950 16.460 -13.293 1.00 5.13 C ATOM 301 CD1 LEU A 18 -5.191 16.893 -11.855 1.00 1.10 C ATOM 302 CD2 LEU A 18 -4.175 15.151 -13.334 1.00 61.15 C ATOM 0 H LEU A 18 -8.438 16.845 -15.107 1.00 24.44 H new ATOM 0 HA LEU A 18 -5.963 18.058 -15.271 1.00 14.13 H new ATOM 0 HB2 LEU A 18 -7.075 16.687 -13.397 1.00 4.35 H new ATOM 0 HB3 LEU A 18 -6.465 15.262 -14.214 1.00 4.35 H new ATOM 0 HG LEU A 18 -4.355 17.228 -13.787 1.00 5.13 H new ATOM 0 HD11 LEU A 18 -4.236 16.986 -11.338 1.00 1.10 H new ATOM 0 HD12 LEU A 18 -5.704 17.855 -11.846 1.00 1.10 H new ATOM 0 HD13 LEU A 18 -5.806 16.149 -11.349 1.00 1.10 H new ATOM 0 HD21 LEU A 18 -3.234 15.268 -12.796 1.00 61.15 H new ATOM 0 HD22 LEU A 18 -4.765 14.364 -12.865 1.00 61.15 H new ATOM 0 HD23 LEU A 18 -3.969 14.882 -14.370 1.00 61.15 H new ATOM 314 N LYS A 19 -6.089 15.213 -16.939 1.00 15.30 N ATOM 315 CA LYS A 19 -5.408 14.418 -17.954 1.00 1.25 C ATOM 316 C LYS A 19 -5.578 15.039 -19.336 1.00 51.04 C ATOM 317 O LYS A 19 -4.670 14.988 -20.166 1.00 71.51 O ATOM 318 CB LYS A 19 -5.947 12.986 -17.956 1.00 14.01 C ATOM 319 CG LYS A 19 -4.948 11.959 -17.454 1.00 24.30 C ATOM 320 CD LYS A 19 -5.399 10.542 -17.766 1.00 73.15 C ATOM 321 CE LYS A 19 -5.768 9.783 -16.501 1.00 72.32 C ATOM 322 NZ LYS A 19 -4.565 9.414 -15.705 1.00 70.31 N ATOM 0 H LYS A 19 -7.001 14.850 -16.661 1.00 15.30 H new ATOM 0 HA LYS A 19 -4.345 14.399 -17.712 1.00 1.25 H new ATOM 0 HB2 LYS A 19 -6.842 12.943 -17.336 1.00 14.01 H new ATOM 0 HB3 LYS A 19 -6.249 12.722 -18.970 1.00 14.01 H new ATOM 0 HG2 LYS A 19 -3.976 12.141 -17.912 1.00 24.30 H new ATOM 0 HG3 LYS A 19 -4.819 12.072 -16.378 1.00 24.30 H new ATOM 0 HD2 LYS A 19 -6.257 10.572 -18.437 1.00 73.15 H new ATOM 0 HD3 LYS A 19 -4.603 10.013 -18.290 1.00 73.15 H new ATOM 0 HE2 LYS A 19 -6.433 10.395 -15.891 1.00 72.32 H new ATOM 0 HE3 LYS A 19 -6.319 8.881 -16.766 1.00 72.32 H new ATOM 0 HZ1 LYS A 19 -4.859 8.898 -14.851 1.00 70.31 H new ATOM 0 HZ2 LYS A 19 -3.942 8.809 -16.278 1.00 70.31 H new ATOM 0 HZ3 LYS A 19 -4.053 10.276 -15.430 1.00 70.31 H new ATOM 336 N ARG A 20 -6.746 15.626 -19.577 1.00 1.33 N ATOM 337 CA ARG A 20 -7.034 16.257 -20.859 1.00 11.30 C ATOM 338 C ARG A 20 -5.941 17.255 -21.232 1.00 72.30 C ATOM 339 O ARG A 20 -5.476 17.285 -22.372 1.00 61.32 O ATOM 340 CB ARG A 20 -8.390 16.965 -20.810 1.00 63.52 C ATOM 341 CG ARG A 20 -9.575 16.015 -20.875 1.00 22.14 C ATOM 342 CD ARG A 20 -10.025 15.782 -22.308 1.00 51.43 C ATOM 343 NE ARG A 20 -9.715 14.431 -22.767 1.00 43.12 N ATOM 344 CZ ARG A 20 -9.857 14.032 -24.026 1.00 63.21 C ATOM 345 NH1 ARG A 20 -10.301 14.876 -24.947 1.00 33.03 N ATOM 346 NH2 ARG A 20 -9.553 12.786 -24.366 1.00 71.34 N ATOM 0 H ARG A 20 -7.508 15.678 -18.901 1.00 1.33 H new ATOM 0 HA ARG A 20 -7.066 15.477 -21.620 1.00 11.30 H new ATOM 0 HB2 ARG A 20 -8.453 17.549 -19.892 1.00 63.52 H new ATOM 0 HB3 ARG A 20 -8.453 17.669 -21.640 1.00 63.52 H new ATOM 0 HG2 ARG A 20 -9.305 15.063 -20.418 1.00 22.14 H new ATOM 0 HG3 ARG A 20 -10.402 16.424 -20.295 1.00 22.14 H new ATOM 0 HD2 ARG A 20 -11.099 15.953 -22.383 1.00 51.43 H new ATOM 0 HD3 ARG A 20 -9.541 16.507 -22.962 1.00 51.43 H new ATOM 0 HE ARG A 20 -9.371 13.757 -22.084 1.00 43.12 H new ATOM 0 HH11 ARG A 20 -10.535 15.835 -24.690 1.00 33.03 H new ATOM 0 HH12 ARG A 20 -10.409 14.566 -25.913 1.00 33.03 H new ATOM 0 HH21 ARG A 20 -9.210 12.134 -23.660 1.00 71.34 H new ATOM 0 HH22 ARG A 20 -9.662 12.480 -25.333 1.00 71.34 H new ATOM 360 N LEU A 21 -5.536 18.070 -20.264 1.00 72.24 N ATOM 361 CA LEU A 21 -4.498 19.069 -20.491 1.00 10.44 C ATOM 362 C LEU A 21 -3.242 18.428 -21.072 1.00 0.13 C ATOM 363 O LEU A 21 -2.540 19.035 -21.882 1.00 30.11 O ATOM 364 CB LEU A 21 -4.160 19.787 -19.183 1.00 22.02 C ATOM 365 CG LEU A 21 -3.971 21.301 -19.277 1.00 52.44 C ATOM 366 CD1 LEU A 21 -4.116 21.944 -17.907 1.00 2.13 C ATOM 367 CD2 LEU A 21 -2.615 21.633 -19.884 1.00 14.23 C ATOM 0 H LEU A 21 -5.910 18.059 -19.315 1.00 72.24 H new ATOM 0 HA LEU A 21 -4.878 19.795 -21.210 1.00 10.44 H new ATOM 0 HB2 LEU A 21 -4.955 19.584 -18.465 1.00 22.02 H new ATOM 0 HB3 LEU A 21 -3.246 19.352 -18.779 1.00 22.02 H new ATOM 0 HG LEU A 21 -4.747 21.704 -19.928 1.00 52.44 H new ATOM 0 HD11 LEU A 21 -3.978 23.022 -17.994 1.00 2.13 H new ATOM 0 HD12 LEU A 21 -5.110 21.736 -17.511 1.00 2.13 H new ATOM 0 HD13 LEU A 21 -3.364 21.536 -17.232 1.00 2.13 H new ATOM 0 HD21 LEU A 21 -2.498 22.715 -19.943 1.00 14.23 H new ATOM 0 HD22 LEU A 21 -1.825 21.216 -19.259 1.00 14.23 H new ATOM 0 HD23 LEU A 21 -2.550 21.206 -20.885 1.00 14.23 H new ATOM 379 N LEU A 22 -2.965 17.198 -20.655 1.00 33.44 N ATOM 380 CA LEU A 22 -1.795 16.472 -21.135 1.00 64.03 C ATOM 381 C LEU A 22 -2.026 15.939 -22.546 1.00 24.34 C ATOM 382 O LEU A 22 -1.272 16.248 -23.468 1.00 22.31 O ATOM 383 CB LEU A 22 -1.462 15.317 -20.189 1.00 70.12 C ATOM 384 CG LEU A 22 -0.695 15.689 -18.920 1.00 21.22 C ATOM 385 CD1 LEU A 22 -0.455 14.457 -18.061 1.00 32.12 C ATOM 386 CD2 LEU A 22 0.624 16.361 -19.271 1.00 63.14 C ATOM 0 H LEU A 22 -3.535 16.682 -19.985 1.00 33.44 H new ATOM 0 HA LEU A 22 -0.954 17.165 -21.161 1.00 64.03 H new ATOM 0 HB2 LEU A 22 -2.394 14.832 -19.897 1.00 70.12 H new ATOM 0 HB3 LEU A 22 -0.878 14.580 -20.740 1.00 70.12 H new ATOM 0 HG LEU A 22 -1.298 16.394 -18.348 1.00 21.22 H new ATOM 0 HD11 LEU A 22 0.092 14.741 -17.162 1.00 32.12 H new ATOM 0 HD12 LEU A 22 -1.412 14.018 -17.780 1.00 32.12 H new ATOM 0 HD13 LEU A 22 0.127 13.728 -18.625 1.00 32.12 H new ATOM 0 HD21 LEU A 22 1.156 16.619 -18.355 1.00 63.14 H new ATOM 0 HD22 LEU A 22 1.233 15.679 -19.865 1.00 63.14 H new ATOM 0 HD23 LEU A 22 0.429 17.267 -19.845 1.00 63.14 H new ATOM 398 N ALA A 23 -3.074 15.138 -22.705 1.00 71.14 N ATOM 399 CA ALA A 23 -3.407 14.565 -24.004 1.00 11.31 C ATOM 400 C ALA A 23 -3.455 15.642 -25.083 1.00 13.14 C ATOM 401 O ALA A 23 -3.005 15.427 -26.207 1.00 42.35 O ATOM 402 CB ALA A 23 -4.737 13.829 -23.931 1.00 24.03 C ATOM 0 H ALA A 23 -3.707 14.871 -21.951 1.00 71.14 H new ATOM 0 HA ALA A 23 -2.625 13.854 -24.271 1.00 11.31 H new ATOM 0 HB1 ALA A 23 -4.973 13.406 -24.908 1.00 24.03 H new ATOM 0 HB2 ALA A 23 -4.669 13.027 -23.195 1.00 24.03 H new ATOM 0 HB3 ALA A 23 -5.523 14.525 -23.638 1.00 24.03 H new ATOM 408 N MET A 24 -4.005 16.800 -24.732 1.00 50.11 N ATOM 409 CA MET A 24 -4.111 17.911 -25.671 1.00 72.44 C ATOM 410 C MET A 24 -2.765 18.607 -25.844 1.00 53.30 C ATOM 411 O MET A 24 -2.394 18.998 -26.952 1.00 34.32 O ATOM 412 CB MET A 24 -5.161 18.915 -25.191 1.00 25.34 C ATOM 413 CG MET A 24 -5.657 19.846 -26.285 1.00 32.42 C ATOM 414 SD MET A 24 -7.359 19.500 -26.771 1.00 1.41 S ATOM 415 CE MET A 24 -7.097 18.452 -28.199 1.00 30.51 C ATOM 0 H MET A 24 -4.384 16.993 -23.805 1.00 50.11 H new ATOM 0 HA MET A 24 -4.419 17.510 -26.637 1.00 72.44 H new ATOM 0 HB2 MET A 24 -6.009 18.371 -24.776 1.00 25.34 H new ATOM 0 HB3 MET A 24 -4.739 19.511 -24.382 1.00 25.34 H new ATOM 0 HG2 MET A 24 -5.584 20.877 -25.940 1.00 32.42 H new ATOM 0 HG3 MET A 24 -5.009 19.755 -27.156 1.00 32.42 H new ATOM 0 HE1 MET A 24 -8.060 18.154 -28.613 1.00 30.51 H new ATOM 0 HE2 MET A 24 -6.531 18.999 -28.953 1.00 30.51 H new ATOM 0 HE3 MET A 24 -6.540 17.564 -27.901 1.00 30.51 H new ATOM 425 N LEU A 25 -2.038 18.761 -24.743 1.00 31.51 N ATOM 426 CA LEU A 25 -0.733 19.411 -24.773 1.00 24.24 C ATOM 427 C LEU A 25 0.185 18.745 -25.793 1.00 75.33 C ATOM 428 O LEU A 25 0.582 19.362 -26.781 1.00 52.15 O ATOM 429 CB LEU A 25 -0.088 19.368 -23.386 1.00 62.21 C ATOM 430 CG LEU A 25 1.397 19.729 -23.325 1.00 14.34 C ATOM 431 CD1 LEU A 25 1.646 21.076 -23.986 1.00 70.31 C ATOM 432 CD2 LEU A 25 1.883 19.743 -21.883 1.00 11.13 C ATOM 0 H LEU A 25 -2.330 18.445 -23.818 1.00 31.51 H new ATOM 0 HA LEU A 25 -0.880 20.450 -25.068 1.00 24.24 H new ATOM 0 HB2 LEU A 25 -0.634 20.048 -22.732 1.00 62.21 H new ATOM 0 HB3 LEU A 25 -0.215 18.365 -22.979 1.00 62.21 H new ATOM 0 HG LEU A 25 1.959 18.970 -23.870 1.00 14.34 H new ATOM 0 HD11 LEU A 25 2.708 21.316 -23.933 1.00 70.31 H new ATOM 0 HD12 LEU A 25 1.335 21.032 -25.030 1.00 70.31 H new ATOM 0 HD13 LEU A 25 1.073 21.846 -23.469 1.00 70.31 H new ATOM 0 HD21 LEU A 25 2.942 20.002 -21.858 1.00 11.13 H new ATOM 0 HD22 LEU A 25 1.316 20.481 -21.315 1.00 11.13 H new ATOM 0 HD23 LEU A 25 1.740 18.757 -21.441 1.00 11.13 H new