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= -0.123 X(o=-0.12,f=-0.0013) 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 -16.505 13.147 -10.771 1.00 51.23 N ATOM 187 CA ALA A 12 -16.067 12.390 -11.937 1.00 74.03 C ATOM 188 C ALA A 12 -15.390 13.297 -12.958 1.00 44.44 C ATOM 189 O ALA A 12 -14.341 12.957 -13.507 1.00 73.11 O ATOM 190 CB ALA A 12 -17.247 11.668 -12.571 1.00 73.11 C ATOM 0 HA ALA A 12 -15.337 11.651 -11.606 1.00 74.03 H new ATOM 0 HB1 ALA A 12 -16.905 11.107 -13.441 1.00 73.11 H new ATOM 0 HB2 ALA A 12 -17.686 10.983 -11.846 1.00 73.11 H new ATOM 0 HB3 ALA A 12 -17.996 12.397 -12.881 1.00 73.11 H new ATOM 196 N PHE A 13 -15.995 14.453 -13.210 1.00 2.55 N ATOM 197 CA PHE A 13 -15.450 15.409 -14.167 1.00 12.54 C ATOM 198 C PHE A 13 -14.011 15.773 -13.813 1.00 11.42 C ATOM 199 O PHE A 13 -13.085 15.512 -14.581 1.00 54.54 O ATOM 200 CB PHE A 13 -16.313 16.673 -14.205 1.00 62.41 C ATOM 201 CG PHE A 13 -16.117 17.495 -15.447 1.00 23.14 C ATOM 202 CD1 PHE A 13 -15.086 18.417 -15.527 1.00 2.32 C ATOM 203 CD2 PHE A 13 -16.963 17.345 -16.534 1.00 4.14 C ATOM 204 CE1 PHE A 13 -14.904 19.176 -16.668 1.00 23.33 C ATOM 205 CE2 PHE A 13 -16.785 18.100 -17.678 1.00 11.45 C ATOM 206 CZ PHE A 13 -15.754 19.016 -17.745 1.00 5.22 C ATOM 0 H PHE A 13 -16.863 14.751 -12.765 1.00 2.55 H new ATOM 0 HA PHE A 13 -15.456 14.943 -15.152 1.00 12.54 H new ATOM 0 HB2 PHE A 13 -17.363 16.389 -14.129 1.00 62.41 H new ATOM 0 HB3 PHE A 13 -16.084 17.286 -13.333 1.00 62.41 H new ATOM 0 HD1 PHE A 13 -14.417 18.544 -14.689 1.00 2.32 H new ATOM 0 HD2 PHE A 13 -17.771 16.630 -16.487 1.00 4.14 H new ATOM 0 HE1 PHE A 13 -14.098 19.893 -16.717 1.00 23.33 H new ATOM 0 HE2 PHE A 13 -17.451 17.974 -18.518 1.00 11.45 H new ATOM 0 HZ PHE A 13 -15.612 19.606 -18.638 1.00 5.22 H new ATOM 216 N LYS A 14 -13.831 16.379 -12.644 1.00 23.42 N ATOM 217 CA LYS A 14 -12.506 16.779 -12.185 1.00 63.14 C ATOM 218 C LYS A 14 -11.555 15.586 -12.162 1.00 1.44 C ATOM 219 O LYS A 14 -10.410 15.686 -12.602 1.00 21.14 O ATOM 220 CB LYS A 14 -12.593 17.403 -10.791 1.00 1.02 C ATOM 221 CG LYS A 14 -11.267 17.939 -10.280 1.00 65.22 C ATOM 222 CD LYS A 14 -11.201 17.911 -8.762 1.00 61.54 C ATOM 223 CE LYS A 14 -11.785 19.177 -8.156 1.00 1.14 C ATOM 224 NZ LYS A 14 -13.021 18.899 -7.373 1.00 70.53 N ATOM 0 H LYS A 14 -14.587 16.604 -11.997 1.00 23.42 H new ATOM 0 HA LYS A 14 -12.115 17.519 -12.883 1.00 63.14 H new ATOM 0 HB2 LYS A 14 -13.320 18.215 -10.810 1.00 1.02 H new ATOM 0 HB3 LYS A 14 -12.967 16.656 -10.091 1.00 1.02 H new ATOM 0 HG2 LYS A 14 -10.451 17.345 -10.691 1.00 65.22 H new ATOM 0 HG3 LYS A 14 -11.127 18.961 -10.632 1.00 65.22 H new ATOM 0 HD2 LYS A 14 -11.745 17.043 -8.389 1.00 61.54 H new ATOM 0 HD3 LYS A 14 -10.165 17.798 -8.444 1.00 61.54 H new ATOM 0 HE2 LYS A 14 -11.043 19.645 -7.509 1.00 1.14 H new ATOM 0 HE3 LYS A 14 -12.011 19.889 -8.950 1.00 1.14 H new ATOM 0 HZ1 LYS A 14 -13.388 19.788 -6.976 1.00 70.53 H new ATOM 0 HZ2 LYS A 14 -13.738 18.475 -7.995 1.00 70.53 H new ATOM 0 HZ3 LYS A 14 -12.801 18.240 -6.599 1.00 70.53 H new ATOM 238 N GLN A 15 -12.038 14.460 -11.647 1.00 10.33 N ATOM 239 CA GLN A 15 -11.230 13.249 -11.567 1.00 52.01 C ATOM 240 C GLN A 15 -10.657 12.886 -12.933 1.00 53.11 C ATOM 241 O GLN A 15 -9.526 12.411 -13.036 1.00 51.43 O ATOM 242 CB GLN A 15 -12.066 12.088 -11.027 1.00 32.34 C ATOM 243 CG GLN A 15 -12.223 12.103 -9.515 1.00 23.24 C ATOM 244 CD GLN A 15 -11.313 11.106 -8.824 1.00 10.13 C ATOM 245 OE1 GLN A 15 -10.485 11.477 -7.991 1.00 42.25 O ATOM 246 NE2 GLN A 15 -11.462 9.832 -9.166 1.00 34.22 N ATOM 0 H GLN A 15 -12.984 14.361 -11.279 1.00 10.33 H new ATOM 0 HA GLN A 15 -10.402 13.439 -10.885 1.00 52.01 H new ATOM 0 HB2 GLN A 15 -13.054 12.118 -11.487 1.00 32.34 H new ATOM 0 HB3 GLN A 15 -11.603 11.148 -11.327 1.00 32.34 H new ATOM 0 HG2 GLN A 15 -12.009 13.104 -9.141 1.00 23.24 H new ATOM 0 HG3 GLN A 15 -13.259 11.882 -9.259 1.00 23.24 H new ATOM 0 HE21 GLN A 15 -12.161 9.569 -9.861 1.00 34.22 H new ATOM 0 HE22 GLN A 15 -10.878 9.116 -8.734 1.00 34.22 H new ATOM 255 N ARG A 16 -11.446 13.112 -13.979 1.00 5.20 N ATOM 256 CA ARG A 16 -11.017 12.807 -15.339 1.00 10.43 C ATOM 257 C ARG A 16 -9.998 13.832 -15.830 1.00 75.23 C ATOM 258 O ARG A 16 -8.947 13.472 -16.360 1.00 41.51 O ATOM 259 CB ARG A 16 -12.222 12.777 -16.281 1.00 44.32 C ATOM 260 CG ARG A 16 -12.602 11.379 -16.739 1.00 64.25 C ATOM 261 CD ARG A 16 -14.111 11.198 -16.785 1.00 42.55 C ATOM 262 NE ARG A 16 -14.570 10.763 -18.102 1.00 12.43 N ATOM 263 CZ ARG A 16 -15.851 10.614 -18.421 1.00 30.44 C ATOM 264 NH1 ARG A 16 -16.795 10.863 -17.523 1.00 64.02 N ATOM 265 NH2 ARG A 16 -16.190 10.214 -19.640 1.00 31.14 N ATOM 0 H ARG A 16 -12.385 13.505 -13.911 1.00 5.20 H new ATOM 0 HA ARG A 16 -10.544 11.825 -15.333 1.00 10.43 H new ATOM 0 HB2 ARG A 16 -13.077 13.230 -15.779 1.00 44.32 H new ATOM 0 HB3 ARG A 16 -12.004 13.390 -17.156 1.00 44.32 H new ATOM 0 HG2 ARG A 16 -12.182 11.192 -17.727 1.00 64.25 H new ATOM 0 HG3 ARG A 16 -12.167 10.643 -16.063 1.00 64.25 H new ATOM 0 HD2 ARG A 16 -14.411 10.465 -16.036 1.00 42.55 H new ATOM 0 HD3 ARG A 16 -14.597 12.138 -16.524 1.00 42.55 H new ATOM 0 HE ARG A 16 -13.869 10.563 -18.815 1.00 12.43 H new ATOM 0 HH11 ARG A 16 -16.538 11.170 -16.585 1.00 64.02 H new ATOM 0 HH12 ARG A 16 -17.778 10.748 -17.771 1.00 64.02 H new ATOM 0 HH21 ARG A 16 -15.467 10.021 -20.333 1.00 31.14 H new ATOM 0 HH22 ARG A 16 -17.174 10.100 -19.884 1.00 31.14 H new ATOM 279 N VAL A 17 -10.318 15.110 -15.651 1.00 73.44 N ATOM 280 CA VAL A 17 -9.432 16.186 -16.076 1.00 4.31 C ATOM 281 C VAL A 17 -8.021 15.982 -15.535 1.00 61.22 C ATOM 282 O VAL A 17 -7.035 16.216 -16.236 1.00 54.30 O ATOM 283 CB VAL A 17 -9.954 17.559 -15.612 1.00 5.11 C ATOM 284 CG1 VAL A 17 -9.087 18.677 -16.172 1.00 31.03 C ATOM 285 CG2 VAL A 17 -11.407 17.743 -16.023 1.00 24.21 C ATOM 0 H VAL A 17 -11.184 15.425 -15.214 1.00 73.44 H new ATOM 0 HA VAL A 17 -9.407 16.164 -17.165 1.00 4.31 H new ATOM 0 HB VAL A 17 -9.900 17.600 -14.524 1.00 5.11 H new ATOM 0 HG11 VAL A 17 -9.471 19.639 -15.834 1.00 31.03 H new ATOM 0 HG12 VAL A 17 -8.062 18.552 -15.823 1.00 31.03 H new ATOM 0 HG13 VAL A 17 -9.106 18.641 -17.261 1.00 31.03 H new ATOM 0 HG21 VAL A 17 -11.759 18.718 -15.687 1.00 24.21 H new ATOM 0 HG22 VAL A 17 -11.489 17.682 -17.108 1.00 24.21 H new ATOM 0 HG23 VAL A 17 -12.015 16.961 -15.569 1.00 24.21 H new ATOM 295 N LEU A 18 -7.931 15.543 -14.285 1.00 24.13 N ATOM 296 CA LEU A 18 -6.639 15.306 -13.648 1.00 74.45 C ATOM 297 C LEU A 18 -5.770 14.390 -14.505 1.00 53.51 C ATOM 298 O LEU A 18 -4.567 14.610 -14.644 1.00 2.12 O ATOM 299 CB LEU A 18 -6.837 14.689 -12.262 1.00 52.45 C ATOM 300 CG LEU A 18 -5.562 14.347 -11.492 1.00 23.20 C ATOM 301 CD1 LEU A 18 -5.335 15.342 -10.365 1.00 12.51 C ATOM 302 CD2 LEU A 18 -5.633 12.928 -10.946 1.00 41.04 C ATOM 0 H LEU A 18 -8.736 15.344 -13.692 1.00 24.13 H new ATOM 0 HA LEU A 18 -6.132 16.265 -13.543 1.00 74.45 H new ATOM 0 HB2 LEU A 18 -7.427 15.380 -11.660 1.00 52.45 H new ATOM 0 HB3 LEU A 18 -7.426 13.779 -12.372 1.00 52.45 H new ATOM 0 HG LEU A 18 -4.718 14.409 -12.179 1.00 23.20 H new ATOM 0 HD11 LEU A 18 -4.423 15.082 -9.828 1.00 12.51 H new ATOM 0 HD12 LEU A 18 -5.239 16.345 -10.780 1.00 12.51 H new ATOM 0 HD13 LEU A 18 -6.181 15.313 -9.678 1.00 12.51 H new ATOM 0 HD21 LEU A 18 -4.717 12.702 -10.401 1.00 41.04 H new ATOM 0 HD22 LEU A 18 -6.487 12.839 -10.274 1.00 41.04 H new ATOM 0 HD23 LEU A 18 -5.747 12.226 -11.772 1.00 41.04 H new ATOM 314 N LYS A 19 -6.388 13.364 -15.080 1.00 12.20 N ATOM 315 CA LYS A 19 -5.673 12.417 -15.927 1.00 32.34 C ATOM 316 C LYS A 19 -5.571 12.935 -17.357 1.00 41.15 C ATOM 317 O LYS A 19 -4.567 12.717 -18.036 1.00 74.14 O ATOM 318 CB LYS A 19 -6.377 11.058 -15.914 1.00 53.03 C ATOM 319 CG LYS A 19 -5.429 9.880 -16.053 1.00 24.02 C ATOM 320 CD LYS A 19 -5.765 8.774 -15.067 1.00 10.14 C ATOM 321 CE LYS A 19 -5.183 7.439 -15.506 1.00 41.30 C ATOM 322 NZ LYS A 19 -5.834 6.294 -14.811 1.00 41.50 N ATOM 0 H LYS A 19 -7.383 13.167 -14.975 1.00 12.20 H new ATOM 0 HA LYS A 19 -4.665 12.301 -15.529 1.00 32.34 H new ATOM 0 HB2 LYS A 19 -6.935 10.956 -14.983 1.00 53.03 H new ATOM 0 HB3 LYS A 19 -7.103 11.027 -16.726 1.00 53.03 H new ATOM 0 HG2 LYS A 19 -5.479 9.490 -17.070 1.00 24.02 H new ATOM 0 HG3 LYS A 19 -4.405 10.215 -15.890 1.00 24.02 H new ATOM 0 HD2 LYS A 19 -5.378 9.034 -14.082 1.00 10.14 H new ATOM 0 HD3 LYS A 19 -6.847 8.686 -14.972 1.00 10.14 H new ATOM 0 HE2 LYS A 19 -5.305 7.327 -16.583 1.00 41.30 H new ATOM 0 HE3 LYS A 19 -4.112 7.425 -15.303 1.00 41.30 H new ATOM 0 HZ1 LYS A 19 -5.409 5.403 -15.138 1.00 41.50 H new ATOM 0 HZ2 LYS A 19 -5.696 6.387 -13.784 1.00 41.50 H new ATOM 0 HZ3 LYS A 19 -6.852 6.291 -15.025 1.00 41.50 H new ATOM 336 N ARG A 20 -6.614 13.623 -17.809 1.00 15.33 N ATOM 337 CA ARG A 20 -6.641 14.173 -19.159 1.00 32.12 C ATOM 338 C ARG A 20 -5.402 15.023 -19.424 1.00 53.23 C ATOM 339 O ARG A 20 -4.779 14.919 -20.482 1.00 34.12 O ATOM 340 CB ARG A 20 -7.903 15.013 -19.366 1.00 31.34 C ATOM 341 CG ARG A 20 -9.170 14.184 -19.506 1.00 43.32 C ATOM 342 CD ARG A 20 -9.541 13.978 -20.966 1.00 52.23 C ATOM 343 NE ARG A 20 -10.223 15.142 -21.527 1.00 62.32 N ATOM 344 CZ ARG A 20 -11.490 15.446 -21.269 1.00 42.32 C ATOM 345 NH1 ARG A 20 -12.209 14.678 -20.463 1.00 60.42 N ATOM 346 NH2 ARG A 20 -12.040 16.522 -21.818 1.00 4.23 N ATOM 0 H ARG A 20 -7.452 13.813 -17.260 1.00 15.33 H new ATOM 0 HA ARG A 20 -6.648 13.341 -19.863 1.00 32.12 H new ATOM 0 HB2 ARG A 20 -8.017 15.696 -18.524 1.00 31.34 H new ATOM 0 HB3 ARG A 20 -7.779 15.626 -20.259 1.00 31.34 H new ATOM 0 HG2 ARG A 20 -9.028 13.216 -19.025 1.00 43.32 H new ATOM 0 HG3 ARG A 20 -9.990 14.680 -18.987 1.00 43.32 H new ATOM 0 HD2 ARG A 20 -8.640 13.773 -21.544 1.00 52.23 H new ATOM 0 HD3 ARG A 20 -10.184 13.103 -21.057 1.00 52.23 H new ATOM 0 HE ARG A 20 -9.698 15.755 -22.151 1.00 62.32 H new ATOM 0 HH11 ARG A 20 -11.790 13.851 -20.039 1.00 60.42 H new ATOM 0 HH12 ARG A 20 -13.182 14.914 -20.267 1.00 60.42 H new ATOM 0 HH21 ARG A 20 -11.490 17.116 -22.438 1.00 4.23 H new ATOM 0 HH22 ARG A 20 -13.013 16.755 -21.620 1.00 4.23 H new ATOM 360 N LEU A 21 -5.051 15.865 -18.458 1.00 63.33 N ATOM 361 CA LEU A 21 -3.886 16.734 -18.587 1.00 73.03 C ATOM 362 C LEU A 21 -2.637 15.925 -18.920 1.00 62.20 C ATOM 363 O LEU A 21 -1.752 16.395 -19.636 1.00 50.14 O ATOM 364 CB LEU A 21 -3.668 17.522 -17.295 1.00 11.14 C ATOM 365 CG LEU A 21 -4.105 18.987 -17.320 1.00 2.31 C ATOM 366 CD1 LEU A 21 -4.866 19.339 -16.051 1.00 51.43 C ATOM 367 CD2 LEU A 21 -2.900 19.900 -17.492 1.00 5.24 C ATOM 0 H LEU A 21 -5.556 15.964 -17.577 1.00 63.33 H new ATOM 0 HA LEU A 21 -4.072 17.431 -19.404 1.00 73.03 H new ATOM 0 HB2 LEU A 21 -4.204 17.018 -16.491 1.00 11.14 H new ATOM 0 HB3 LEU A 21 -2.608 17.484 -17.045 1.00 11.14 H new ATOM 0 HG LEU A 21 -4.771 19.133 -18.171 1.00 2.31 H new ATOM 0 HD11 LEU A 21 -5.169 20.385 -16.087 1.00 51.43 H new ATOM 0 HD12 LEU A 21 -5.751 18.708 -15.970 1.00 51.43 H new ATOM 0 HD13 LEU A 21 -4.224 19.176 -15.185 1.00 51.43 H new ATOM 0 HD21 LEU A 21 -3.230 20.939 -17.508 1.00 5.24 H new ATOM 0 HD22 LEU A 21 -2.209 19.751 -16.662 1.00 5.24 H new ATOM 0 HD23 LEU A 21 -2.396 19.665 -18.430 1.00 5.24 H new ATOM 379 N LEU A 22 -2.572 14.705 -18.397 1.00 43.34 N ATOM 380 CA LEU A 22 -1.431 13.829 -18.641 1.00 33.44 C ATOM 381 C LEU A 22 -1.509 13.207 -20.031 1.00 73.14 C ATOM 382 O LEU A 22 -0.595 13.358 -20.842 1.00 34.24 O ATOM 383 CB LEU A 22 -1.374 12.728 -17.580 1.00 62.20 C ATOM 384 CG LEU A 22 -0.760 13.122 -16.236 1.00 53.01 C ATOM 385 CD1 LEU A 22 -1.434 12.368 -15.100 1.00 41.10 C ATOM 386 CD2 LEU A 22 0.739 12.861 -16.237 1.00 72.30 C ATOM 0 H LEU A 22 -3.295 14.300 -17.802 1.00 43.34 H new ATOM 0 HA LEU A 22 -0.524 14.430 -18.583 1.00 33.44 H new ATOM 0 HB2 LEU A 22 -2.388 12.370 -17.402 1.00 62.20 H new ATOM 0 HB3 LEU A 22 -0.806 11.890 -17.985 1.00 62.20 H new ATOM 0 HG LEU A 22 -0.922 14.189 -16.083 1.00 53.01 H new ATOM 0 HD11 LEU A 22 -0.984 12.661 -14.151 1.00 41.10 H new ATOM 0 HD12 LEU A 22 -2.498 12.606 -15.086 1.00 41.10 H new ATOM 0 HD13 LEU A 22 -1.304 11.296 -15.247 1.00 41.10 H new ATOM 0 HD21 LEU A 22 1.159 13.147 -15.273 1.00 72.30 H new ATOM 0 HD22 LEU A 22 0.924 11.801 -16.413 1.00 72.30 H new ATOM 0 HD23 LEU A 22 1.210 13.447 -17.026 1.00 72.30 H new ATOM 398 N ALA A 23 -2.608 12.509 -20.301 1.00 42.43 N ATOM 399 CA ALA A 23 -2.807 11.869 -21.595 1.00 72.33 C ATOM 400 C ALA A 23 -2.577 12.853 -22.737 1.00 2.33 C ATOM 401 O ALA A 23 -1.995 12.503 -23.763 1.00 5.23 O ATOM 402 CB ALA A 23 -4.206 11.276 -21.681 1.00 40.20 C ATOM 0 H ALA A 23 -3.373 12.373 -19.641 1.00 42.43 H new ATOM 0 HA ALA A 23 -2.076 11.066 -21.690 1.00 72.33 H new ATOM 0 HB1 ALA A 23 -4.341 10.801 -22.653 1.00 40.20 H new ATOM 0 HB2 ALA A 23 -4.336 10.534 -20.893 1.00 40.20 H new ATOM 0 HB3 ALA A 23 -4.945 12.068 -21.558 1.00 40.20 H new ATOM 408 N MET A 24 -3.038 14.086 -22.551 1.00 32.20 N ATOM 409 CA MET A 24 -2.881 15.121 -23.566 1.00 13.10 C ATOM 410 C MET A 24 -1.453 15.658 -23.579 1.00 75.42 C ATOM 411 O MET A 24 -0.872 15.876 -24.643 1.00 5.44 O ATOM 412 CB MET A 24 -3.866 16.265 -23.315 1.00 30.30 C ATOM 413 CG MET A 24 -3.926 17.275 -24.449 1.00 3.20 C ATOM 414 SD MET A 24 -3.749 18.975 -23.875 1.00 2.24 S ATOM 415 CE MET A 24 -5.465 19.478 -23.773 1.00 2.44 C ATOM 0 H MET A 24 -3.523 14.392 -21.707 1.00 32.20 H new ATOM 0 HA MET A 24 -3.092 14.676 -24.538 1.00 13.10 H new ATOM 0 HB2 MET A 24 -4.861 15.849 -23.157 1.00 30.30 H new ATOM 0 HB3 MET A 24 -3.586 16.779 -22.396 1.00 30.30 H new ATOM 0 HG2 MET A 24 -3.138 17.055 -25.169 1.00 3.20 H new ATOM 0 HG3 MET A 24 -4.875 17.170 -24.974 1.00 3.20 H new ATOM 0 HE1 MET A 24 -5.522 20.511 -23.430 1.00 2.44 H new ATOM 0 HE2 MET A 24 -5.927 19.396 -24.757 1.00 2.44 H new ATOM 0 HE3 MET A 24 -5.992 18.833 -23.070 1.00 2.44 H new ATOM 425 N LEU A 25 -0.894 15.868 -22.393 1.00 14.03 N ATOM 426 CA LEU A 25 0.466 16.380 -22.268 1.00 21.51 C ATOM 427 C LEU A 25 1.439 15.548 -23.098 1.00 31.35 C ATOM 428 O LEU A 25 2.201 16.085 -23.901 1.00 63.42 O ATOM 429 CB LEU A 25 0.900 16.379 -20.801 1.00 15.21 C ATOM 430 CG LEU A 25 2.396 16.555 -20.543 1.00 65.52 C ATOM 431 CD1 LEU A 25 2.629 17.439 -19.328 1.00 30.20 C ATOM 432 CD2 LEU A 25 3.068 15.202 -20.357 1.00 34.42 C ATOM 0 H LEU A 25 -1.361 15.692 -21.504 1.00 14.03 H new ATOM 0 HA LEU A 25 0.479 17.403 -22.644 1.00 21.51 H new ATOM 0 HB2 LEU A 25 0.366 17.177 -20.285 1.00 15.21 H new ATOM 0 HB3 LEU A 25 0.582 15.439 -20.350 1.00 15.21 H new ATOM 0 HG LEU A 25 2.839 17.043 -21.411 1.00 65.52 H new ATOM 0 HD11 LEU A 25 3.700 17.552 -19.161 1.00 30.20 H new ATOM 0 HD12 LEU A 25 2.183 18.419 -19.500 1.00 30.20 H new ATOM 0 HD13 LEU A 25 2.171 16.981 -18.451 1.00 30.20 H new ATOM 0 HD21 LEU A 25 4.133 15.347 -20.174 1.00 34.42 H new ATOM 0 HD22 LEU A 25 2.621 14.687 -19.507 1.00 34.42 H new ATOM 0 HD23 LEU A 25 2.933 14.602 -21.257 1.00 34.42 H new