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 -16.498 13.374 -11.075 1.00 32.33 N ATOM 187 CA ALA A 12 -16.064 12.636 -12.254 1.00 44.04 C ATOM 188 C ALA A 12 -15.211 13.512 -13.166 1.00 73.14 C ATOM 189 O ALA A 12 -14.215 13.056 -13.728 1.00 74.25 O ATOM 190 CB ALA A 12 -17.267 12.096 -13.012 1.00 54.03 C ATOM 0 HA ALA A 12 -15.452 11.797 -11.922 1.00 44.04 H new ATOM 0 HB1 ALA A 12 -16.927 11.547 -13.890 1.00 54.03 H new ATOM 0 HB2 ALA A 12 -17.835 11.429 -12.364 1.00 54.03 H new ATOM 0 HB3 ALA A 12 -17.902 12.925 -13.325 1.00 54.03 H new ATOM 196 N PHE A 13 -15.609 14.772 -13.310 1.00 20.23 N ATOM 197 CA PHE A 13 -14.882 15.711 -14.155 1.00 51.44 C ATOM 198 C PHE A 13 -13.423 15.816 -13.722 1.00 43.43 C ATOM 199 O PHE A 13 -12.513 15.465 -14.474 1.00 1.51 O ATOM 200 CB PHE A 13 -15.541 17.091 -14.105 1.00 14.32 C ATOM 201 CG PHE A 13 -15.165 17.978 -15.257 1.00 4.31 C ATOM 202 CD1 PHE A 13 -15.303 17.536 -16.563 1.00 11.22 C ATOM 203 CD2 PHE A 13 -14.673 19.254 -15.034 1.00 45.11 C ATOM 204 CE1 PHE A 13 -14.956 18.350 -17.625 1.00 14.25 C ATOM 205 CE2 PHE A 13 -14.325 20.073 -16.092 1.00 25.10 C ATOM 206 CZ PHE A 13 -14.468 19.620 -17.389 1.00 3.50 C ATOM 0 H PHE A 13 -16.431 15.166 -12.852 1.00 20.23 H new ATOM 0 HA PHE A 13 -14.913 15.338 -15.179 1.00 51.44 H new ATOM 0 HB2 PHE A 13 -16.624 16.967 -14.091 1.00 14.32 H new ATOM 0 HB3 PHE A 13 -15.264 17.583 -13.173 1.00 14.32 H new ATOM 0 HD1 PHE A 13 -15.686 16.544 -16.753 1.00 11.22 H new ATOM 0 HD2 PHE A 13 -14.560 19.613 -14.022 1.00 45.11 H new ATOM 0 HE1 PHE A 13 -15.066 17.993 -18.638 1.00 14.25 H new ATOM 0 HE2 PHE A 13 -13.942 21.065 -15.905 1.00 25.10 H new ATOM 0 HZ PHE A 13 -14.198 20.258 -18.217 1.00 3.50 H new ATOM 216 N LYS A 14 -13.207 16.303 -12.505 1.00 22.42 N ATOM 217 CA LYS A 14 -11.859 16.454 -11.969 1.00 13.32 C ATOM 218 C LYS A 14 -11.109 15.127 -12.001 1.00 25.14 C ATOM 219 O LYS A 14 -9.920 15.084 -12.316 1.00 3.12 O ATOM 220 CB LYS A 14 -11.915 16.986 -10.535 1.00 54.51 C ATOM 221 CG LYS A 14 -10.609 17.600 -10.062 1.00 62.14 C ATOM 222 CD LYS A 14 -10.401 18.988 -10.645 1.00 73.22 C ATOM 223 CE LYS A 14 -8.973 19.470 -10.442 1.00 70.21 C ATOM 224 NZ LYS A 14 -8.895 20.954 -10.357 1.00 55.51 N ATOM 0 H LYS A 14 -13.948 16.600 -11.871 1.00 22.42 H new ATOM 0 HA LYS A 14 -11.324 17.169 -12.595 1.00 13.32 H new ATOM 0 HB2 LYS A 14 -12.705 17.734 -10.465 1.00 54.51 H new ATOM 0 HB3 LYS A 14 -12.187 16.171 -9.864 1.00 54.51 H new ATOM 0 HG2 LYS A 14 -10.606 17.658 -8.974 1.00 62.14 H new ATOM 0 HG3 LYS A 14 -9.778 16.956 -10.349 1.00 62.14 H new ATOM 0 HD2 LYS A 14 -10.634 18.975 -11.710 1.00 73.22 H new ATOM 0 HD3 LYS A 14 -11.092 19.688 -10.176 1.00 73.22 H new ATOM 0 HE2 LYS A 14 -8.568 19.032 -9.529 1.00 70.21 H new ATOM 0 HE3 LYS A 14 -8.351 19.120 -11.266 1.00 70.21 H new ATOM 0 HZ1 LYS A 14 -7.905 21.242 -10.219 1.00 55.51 H new ATOM 0 HZ2 LYS A 14 -9.257 21.372 -11.238 1.00 55.51 H new ATOM 0 HZ3 LYS A 14 -9.468 21.286 -9.555 1.00 55.51 H new ATOM 238 N GLN A 15 -11.811 14.047 -11.674 1.00 21.05 N ATOM 239 CA GLN A 15 -11.210 12.719 -11.666 1.00 24.32 C ATOM 240 C GLN A 15 -10.562 12.406 -13.011 1.00 54.30 C ATOM 241 O GLN A 15 -9.445 11.894 -13.069 1.00 24.42 O ATOM 242 CB GLN A 15 -12.264 11.660 -11.336 1.00 3.53 C ATOM 243 CG GLN A 15 -12.569 11.549 -9.851 1.00 35.12 C ATOM 244 CD GLN A 15 -11.865 10.377 -9.196 1.00 71.23 C ATOM 245 OE1 GLN A 15 -12.472 9.336 -8.944 1.00 22.54 O ATOM 246 NE2 GLN A 15 -10.577 10.540 -8.918 1.00 50.21 N ATOM 0 H GLN A 15 -12.796 14.066 -11.411 1.00 21.05 H new ATOM 0 HA GLN A 15 -10.437 12.703 -10.898 1.00 24.32 H new ATOM 0 HB2 GLN A 15 -13.184 11.896 -11.871 1.00 3.53 H new ATOM 0 HB3 GLN A 15 -11.922 10.692 -11.702 1.00 3.53 H new ATOM 0 HG2 GLN A 15 -12.271 12.471 -9.353 1.00 35.12 H new ATOM 0 HG3 GLN A 15 -13.645 11.445 -9.712 1.00 35.12 H new ATOM 0 HE21 GLN A 15 -10.114 11.420 -9.144 1.00 50.21 H new ATOM 0 HE22 GLN A 15 -10.051 9.785 -8.478 1.00 50.21 H new ATOM 255 N ARG A 16 -11.272 12.718 -14.090 1.00 53.23 N ATOM 256 CA ARG A 16 -10.767 12.469 -15.435 1.00 54.21 C ATOM 257 C ARG A 16 -9.664 13.461 -15.794 1.00 74.40 C ATOM 258 O ARG A 16 -8.637 13.085 -16.359 1.00 53.02 O ATOM 259 CB ARG A 16 -11.904 12.563 -16.455 1.00 42.00 C ATOM 260 CG ARG A 16 -12.406 11.211 -16.934 1.00 23.42 C ATOM 261 CD ARG A 16 -13.556 10.708 -16.076 1.00 30.42 C ATOM 262 NE ARG A 16 -14.851 11.162 -16.575 1.00 41.41 N ATOM 263 CZ ARG A 16 -16.008 10.613 -16.225 1.00 31.54 C ATOM 264 NH1 ARG A 16 -16.032 9.593 -15.377 1.00 3.31 N ATOM 265 NH2 ARG A 16 -17.145 11.082 -16.722 1.00 10.52 N ATOM 0 H ARG A 16 -12.198 13.144 -14.059 1.00 53.23 H new ATOM 0 HA ARG A 16 -10.349 11.463 -15.459 1.00 54.21 H new ATOM 0 HB2 ARG A 16 -12.734 13.113 -16.011 1.00 42.00 H new ATOM 0 HB3 ARG A 16 -11.563 13.140 -17.315 1.00 42.00 H new ATOM 0 HG2 ARG A 16 -12.732 11.289 -17.971 1.00 23.42 H new ATOM 0 HG3 ARG A 16 -11.590 10.489 -16.910 1.00 23.42 H new ATOM 0 HD2 ARG A 16 -13.539 9.618 -16.050 1.00 30.42 H new ATOM 0 HD3 ARG A 16 -13.421 11.053 -15.051 1.00 30.42 H new ATOM 0 HE ARG A 16 -14.868 11.945 -17.229 1.00 41.41 H new ATOM 0 HH11 ARG A 16 -15.160 9.229 -14.992 1.00 3.31 H new ATOM 0 HH12 ARG A 16 -16.922 9.173 -15.110 1.00 3.31 H new ATOM 0 HH21 ARG A 16 -17.131 11.866 -17.374 1.00 10.52 H new ATOM 0 HH22 ARG A 16 -18.033 10.659 -16.452 1.00 10.52 H new ATOM 279 N VAL A 17 -9.885 14.729 -15.462 1.00 63.11 N ATOM 280 CA VAL A 17 -8.910 15.774 -15.749 1.00 2.54 C ATOM 281 C VAL A 17 -7.528 15.394 -15.230 1.00 44.11 C ATOM 282 O VAL A 17 -6.515 15.649 -15.884 1.00 72.30 O ATOM 283 CB VAL A 17 -9.328 17.119 -15.124 1.00 35.42 C ATOM 284 CG1 VAL A 17 -8.284 18.188 -15.408 1.00 34.25 C ATOM 285 CG2 VAL A 17 -10.694 17.544 -15.642 1.00 41.20 C ATOM 0 H VAL A 17 -10.730 15.057 -14.994 1.00 63.11 H new ATOM 0 HA VAL A 17 -8.871 15.881 -16.833 1.00 2.54 H new ATOM 0 HB VAL A 17 -9.397 16.992 -14.044 1.00 35.42 H new ATOM 0 HG11 VAL A 17 -8.597 19.131 -14.959 1.00 34.25 H new ATOM 0 HG12 VAL A 17 -7.327 17.884 -14.984 1.00 34.25 H new ATOM 0 HG13 VAL A 17 -8.179 18.317 -16.485 1.00 34.25 H new ATOM 0 HG21 VAL A 17 -10.974 18.496 -15.191 1.00 41.20 H new ATOM 0 HG22 VAL A 17 -10.654 17.654 -16.726 1.00 41.20 H new ATOM 0 HG23 VAL A 17 -11.434 16.787 -15.381 1.00 41.20 H new ATOM 295 N LEU A 18 -7.492 14.783 -14.051 1.00 62.33 N ATOM 296 CA LEU A 18 -6.233 14.366 -13.444 1.00 22.44 C ATOM 297 C LEU A 18 -5.406 13.535 -14.420 1.00 3.41 C ATOM 298 O LEU A 18 -4.197 13.732 -14.550 1.00 72.33 O ATOM 299 CB LEU A 18 -6.500 13.560 -12.171 1.00 12.31 C ATOM 300 CG LEU A 18 -5.286 13.285 -11.283 1.00 61.03 C ATOM 301 CD1 LEU A 18 -5.210 14.300 -10.153 1.00 22.50 C ATOM 302 CD2 LEU A 18 -5.341 11.869 -10.729 1.00 22.03 C ATOM 0 H LEU A 18 -8.320 14.565 -13.496 1.00 62.33 H new ATOM 0 HA LEU A 18 -5.668 15.262 -13.188 1.00 22.44 H new ATOM 0 HB2 LEU A 18 -7.245 14.091 -11.579 1.00 12.31 H new ATOM 0 HB3 LEU A 18 -6.941 12.605 -12.456 1.00 12.31 H new ATOM 0 HG LEU A 18 -4.386 13.381 -11.890 1.00 61.03 H new ATOM 0 HD11 LEU A 18 -4.340 14.088 -9.532 1.00 22.50 H new ATOM 0 HD12 LEU A 18 -5.123 15.303 -10.570 1.00 22.50 H new ATOM 0 HD13 LEU A 18 -6.113 14.237 -9.546 1.00 22.50 H new ATOM 0 HD21 LEU A 18 -4.469 11.691 -10.099 1.00 22.03 H new ATOM 0 HD22 LEU A 18 -6.248 11.745 -10.137 1.00 22.03 H new ATOM 0 HD23 LEU A 18 -5.345 11.156 -11.553 1.00 22.03 H new ATOM 314 N LYS A 19 -6.065 12.608 -15.106 1.00 41.01 N ATOM 315 CA LYS A 19 -5.393 11.749 -16.074 1.00 43.40 C ATOM 316 C LYS A 19 -5.277 12.442 -17.428 1.00 54.11 C ATOM 317 O LYS A 19 -4.303 12.246 -18.155 1.00 53.20 O ATOM 318 CB LYS A 19 -6.150 10.429 -16.228 1.00 34.43 C ATOM 319 CG LYS A 19 -5.328 9.327 -16.874 1.00 1.23 C ATOM 320 CD LYS A 19 -6.209 8.197 -17.379 1.00 63.11 C ATOM 321 CE LYS A 19 -5.395 7.140 -18.109 1.00 64.41 C ATOM 322 NZ LYS A 19 -5.032 7.572 -19.487 1.00 51.31 N ATOM 0 H LYS A 19 -7.065 12.432 -15.010 1.00 41.01 H new ATOM 0 HA LYS A 19 -4.389 11.543 -15.704 1.00 43.40 H new ATOM 0 HB2 LYS A 19 -6.483 10.094 -15.245 1.00 34.43 H new ATOM 0 HB3 LYS A 19 -7.045 10.601 -16.826 1.00 34.43 H new ATOM 0 HG2 LYS A 19 -4.753 9.739 -17.703 1.00 1.23 H new ATOM 0 HG3 LYS A 19 -4.611 8.936 -16.152 1.00 1.23 H new ATOM 0 HD2 LYS A 19 -6.732 7.739 -16.540 1.00 63.11 H new ATOM 0 HD3 LYS A 19 -6.970 8.599 -18.048 1.00 63.11 H new ATOM 0 HE2 LYS A 19 -4.487 6.927 -17.544 1.00 64.41 H new ATOM 0 HE3 LYS A 19 -5.965 6.212 -18.158 1.00 64.41 H new ATOM 0 HZ1 LYS A 19 -4.478 6.824 -19.951 1.00 51.31 H new ATOM 0 HZ2 LYS A 19 -5.898 7.751 -20.034 1.00 51.31 H new ATOM 0 HZ3 LYS A 19 -4.466 8.443 -19.440 1.00 51.31 H new ATOM 336 N ARG A 20 -6.277 13.253 -17.760 1.00 3.12 N ATOM 337 CA ARG A 20 -6.286 13.975 -19.026 1.00 75.14 C ATOM 338 C ARG A 20 -4.994 14.764 -19.213 1.00 23.24 C ATOM 339 O ARG A 20 -4.396 14.752 -20.290 1.00 31.13 O ATOM 340 CB ARG A 20 -7.487 14.921 -19.090 1.00 33.44 C ATOM 341 CG ARG A 20 -7.512 15.792 -20.335 1.00 24.31 C ATOM 342 CD ARG A 20 -8.868 15.746 -21.020 1.00 73.45 C ATOM 343 NE ARG A 20 -9.184 17.002 -21.694 1.00 51.41 N ATOM 344 CZ ARG A 20 -10.347 17.245 -22.289 1.00 3.53 C ATOM 345 NH1 ARG A 20 -11.299 16.323 -22.293 1.00 22.23 N ATOM 346 NH2 ARG A 20 -10.559 18.414 -22.881 1.00 31.14 N ATOM 0 H ARG A 20 -7.091 13.426 -17.170 1.00 3.12 H new ATOM 0 HA ARG A 20 -6.364 13.244 -19.831 1.00 75.14 H new ATOM 0 HB2 ARG A 20 -8.404 14.333 -19.050 1.00 33.44 H new ATOM 0 HB3 ARG A 20 -7.481 15.562 -18.209 1.00 33.44 H new ATOM 0 HG2 ARG A 20 -7.274 16.821 -20.065 1.00 24.31 H new ATOM 0 HG3 ARG A 20 -6.741 15.458 -21.029 1.00 24.31 H new ATOM 0 HD2 ARG A 20 -8.880 14.932 -21.745 1.00 73.45 H new ATOM 0 HD3 ARG A 20 -9.640 15.527 -20.282 1.00 73.45 H new ATOM 0 HE ARG A 20 -8.473 17.733 -21.709 1.00 51.41 H new ATOM 0 HH11 ARG A 20 -11.140 15.424 -21.838 1.00 22.23 H new ATOM 0 HH12 ARG A 20 -12.191 16.513 -22.751 1.00 22.23 H new ATOM 0 HH21 ARG A 20 -9.829 19.126 -22.879 1.00 31.14 H new ATOM 0 HH22 ARG A 20 -11.452 18.600 -23.338 1.00 31.14 H new ATOM 360 N LEU A 21 -4.568 15.449 -18.157 1.00 63.13 N ATOM 361 CA LEU A 21 -3.346 16.244 -18.204 1.00 2.41 C ATOM 362 C LEU A 21 -2.165 15.402 -18.675 1.00 71.25 C ATOM 363 O LEU A 21 -1.264 15.900 -19.352 1.00 22.35 O ATOM 364 CB LEU A 21 -3.046 16.836 -16.826 1.00 13.45 C ATOM 365 CG LEU A 21 -2.947 18.361 -16.757 1.00 33.33 C ATOM 366 CD1 LEU A 21 -4.323 18.992 -16.907 1.00 4.21 C ATOM 367 CD2 LEU A 21 -2.299 18.795 -15.450 1.00 61.43 C ATOM 0 H LEU A 21 -5.051 15.470 -17.259 1.00 63.13 H new ATOM 0 HA LEU A 21 -3.498 17.055 -18.917 1.00 2.41 H new ATOM 0 HB2 LEU A 21 -3.825 16.511 -16.136 1.00 13.45 H new ATOM 0 HB3 LEU A 21 -2.107 16.414 -16.468 1.00 13.45 H new ATOM 0 HG LEU A 21 -2.321 18.703 -17.581 1.00 33.33 H new ATOM 0 HD11 LEU A 21 -4.233 20.077 -16.855 1.00 4.21 H new ATOM 0 HD12 LEU A 21 -4.750 18.709 -17.869 1.00 4.21 H new ATOM 0 HD13 LEU A 21 -4.973 18.643 -16.104 1.00 4.21 H new ATOM 0 HD21 LEU A 21 -2.237 19.883 -15.418 1.00 61.43 H new ATOM 0 HD22 LEU A 21 -2.899 18.441 -14.611 1.00 61.43 H new ATOM 0 HD23 LEU A 21 -1.297 18.372 -15.383 1.00 61.43 H new ATOM 379 N LEU A 22 -2.177 14.123 -18.317 1.00 31.24 N ATOM 380 CA LEU A 22 -1.108 13.209 -18.705 1.00 12.11 C ATOM 381 C LEU A 22 -1.260 12.781 -20.161 1.00 42.21 C ATOM 382 O LEU A 22 -0.355 12.975 -20.973 1.00 31.44 O ATOM 383 CB LEU A 22 -1.108 11.978 -17.797 1.00 41.01 C ATOM 384 CG LEU A 22 -0.438 12.150 -16.433 1.00 55.01 C ATOM 385 CD1 LEU A 22 1.017 12.558 -16.600 1.00 51.54 C ATOM 386 CD2 LEU A 22 -1.189 13.175 -15.596 1.00 52.41 C ATOM 0 H LEU A 22 -2.915 13.695 -17.758 1.00 31.24 H new ATOM 0 HA LEU A 22 -0.158 13.733 -18.596 1.00 12.11 H new ATOM 0 HB2 LEU A 22 -2.141 11.670 -17.636 1.00 41.01 H new ATOM 0 HB3 LEU A 22 -0.611 11.163 -18.323 1.00 41.01 H new ATOM 0 HG LEU A 22 -0.467 11.193 -15.912 1.00 55.01 H new ATOM 0 HD11 LEU A 22 1.477 12.676 -15.619 1.00 51.54 H new ATOM 0 HD12 LEU A 22 1.549 11.789 -17.160 1.00 51.54 H new ATOM 0 HD13 LEU A 22 1.070 13.503 -17.141 1.00 51.54 H new ATOM 0 HD21 LEU A 22 -0.698 13.285 -14.629 1.00 52.41 H new ATOM 0 HD22 LEU A 22 -1.192 14.135 -16.112 1.00 52.41 H new ATOM 0 HD23 LEU A 22 -2.216 12.841 -15.446 1.00 52.41 H new ATOM 398 N ALA A 23 -2.411 12.201 -20.485 1.00 64.31 N ATOM 399 CA ALA A 23 -2.683 11.749 -21.844 1.00 45.52 C ATOM 400 C ALA A 23 -2.406 12.857 -22.856 1.00 33.42 C ATOM 401 O ALA A 23 -1.873 12.604 -23.936 1.00 3.44 O ATOM 402 CB ALA A 23 -4.122 11.270 -21.963 1.00 43.21 C ATOM 0 H ALA A 23 -3.170 12.033 -19.825 1.00 64.31 H new ATOM 0 HA ALA A 23 -2.016 10.916 -22.064 1.00 45.52 H new ATOM 0 HB1 ALA A 23 -4.311 10.935 -22.983 1.00 43.21 H new ATOM 0 HB2 ALA A 23 -4.288 10.443 -21.273 1.00 43.21 H new ATOM 0 HB3 ALA A 23 -4.799 12.088 -21.718 1.00 43.21 H new ATOM 408 N MET A 24 -2.774 14.083 -22.499 1.00 22.00 N ATOM 409 CA MET A 24 -2.565 15.229 -23.377 1.00 24.34 C ATOM 410 C MET A 24 -1.102 15.663 -23.364 1.00 54.12 C ATOM 411 O MET A 24 -0.529 15.977 -24.408 1.00 3.30 O ATOM 412 CB MET A 24 -3.459 16.395 -22.950 1.00 62.44 C ATOM 413 CG MET A 24 -3.448 17.558 -23.929 1.00 2.03 C ATOM 414 SD MET A 24 -2.865 19.091 -23.179 1.00 31.33 S ATOM 415 CE MET A 24 -4.255 20.174 -23.498 1.00 73.12 C ATOM 0 H MET A 24 -3.218 14.309 -21.609 1.00 22.00 H new ATOM 0 HA MET A 24 -2.829 14.931 -24.392 1.00 24.34 H new ATOM 0 HB2 MET A 24 -4.482 16.036 -22.837 1.00 62.44 H new ATOM 0 HB3 MET A 24 -3.136 16.751 -21.972 1.00 62.44 H new ATOM 0 HG2 MET A 24 -2.811 17.308 -24.777 1.00 2.03 H new ATOM 0 HG3 MET A 24 -4.454 17.709 -24.320 1.00 2.03 H new ATOM 0 HE1 MET A 24 -4.046 21.164 -23.092 1.00 73.12 H new ATOM 0 HE2 MET A 24 -4.418 20.249 -24.573 1.00 73.12 H new ATOM 0 HE3 MET A 24 -5.148 19.769 -23.023 1.00 73.12 H new ATOM 425 N LEU A 25 -0.505 15.679 -22.178 1.00 2.21 N ATOM 426 CA LEU A 25 0.891 16.076 -22.030 1.00 23.41 C ATOM 427 C LEU A 25 1.784 15.293 -22.987 1.00 62.32 C ATOM 428 O LEU A 25 2.515 15.877 -23.788 1.00 22.55 O ATOM 429 CB LEU A 25 1.354 15.856 -20.588 1.00 41.54 C ATOM 430 CG LEU A 25 2.863 15.928 -20.350 1.00 13.55 C ATOM 431 CD1 LEU A 25 3.401 17.295 -20.744 1.00 11.14 C ATOM 432 CD2 LEU A 25 3.187 15.625 -18.894 1.00 63.21 C ATOM 0 H LEU A 25 -0.965 15.422 -21.305 1.00 2.21 H new ATOM 0 HA LEU A 25 0.970 17.136 -22.273 1.00 23.41 H new ATOM 0 HB2 LEU A 25 0.870 16.600 -19.955 1.00 41.54 H new ATOM 0 HB3 LEU A 25 1.001 14.879 -20.259 1.00 41.54 H new ATOM 0 HG LEU A 25 3.347 15.177 -20.974 1.00 13.55 H new ATOM 0 HD11 LEU A 25 4.476 17.328 -20.568 1.00 11.14 H new ATOM 0 HD12 LEU A 25 3.201 17.474 -21.800 1.00 11.14 H new ATOM 0 HD13 LEU A 25 2.912 18.064 -20.147 1.00 11.14 H new ATOM 0 HD21 LEU A 25 4.265 15.680 -18.742 1.00 63.21 H new ATOM 0 HD22 LEU A 25 2.692 16.354 -18.252 1.00 63.21 H new ATOM 0 HD23 LEU A 25 2.836 14.624 -18.644 1.00 63.21 H new