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) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl 163:sc= -0.0135 (180deg=-0.185) USER MOD ----------------------------------------------------------------- ATOM 186 N ALA A 12 -15.048 14.461 -11.153 1.00 63.44 N ATOM 187 CA ALA A 12 -14.692 13.758 -12.380 1.00 52.32 C ATOM 188 C ALA A 12 -14.150 14.724 -13.428 1.00 42.22 C ATOM 189 O ALA A 12 -13.196 14.411 -14.141 1.00 4.34 O ATOM 190 CB ALA A 12 -15.897 13.006 -12.926 1.00 0.31 C ATOM 0 HA ALA A 12 -13.906 13.041 -12.144 1.00 52.32 H new ATOM 0 HB1 ALA A 12 -15.617 12.486 -13.842 1.00 0.31 H new ATOM 0 HB2 ALA A 12 -16.239 12.281 -12.187 1.00 0.31 H new ATOM 0 HB3 ALA A 12 -16.700 13.712 -13.140 1.00 0.31 H new ATOM 196 N PHE A 13 -14.765 15.899 -13.518 1.00 25.12 N ATOM 197 CA PHE A 13 -14.344 16.910 -14.481 1.00 11.34 C ATOM 198 C PHE A 13 -12.897 17.328 -14.234 1.00 14.11 C ATOM 199 O PHE A 13 -12.015 17.066 -15.051 1.00 60.14 O ATOM 200 CB PHE A 13 -15.261 18.133 -14.401 1.00 24.01 C ATOM 201 CG PHE A 13 -15.190 19.015 -15.614 1.00 50.15 C ATOM 202 CD1 PHE A 13 -15.602 18.548 -16.852 1.00 63.40 C ATOM 203 CD2 PHE A 13 -14.711 20.312 -15.518 1.00 34.23 C ATOM 204 CE1 PHE A 13 -15.538 19.357 -17.971 1.00 34.12 C ATOM 205 CE2 PHE A 13 -14.646 21.126 -16.633 1.00 32.23 C ATOM 206 CZ PHE A 13 -15.059 20.647 -17.861 1.00 10.40 C ATOM 0 H PHE A 13 -15.556 16.174 -12.936 1.00 25.12 H new ATOM 0 HA PHE A 13 -14.413 16.477 -15.479 1.00 11.34 H new ATOM 0 HB2 PHE A 13 -16.289 17.798 -14.265 1.00 24.01 H new ATOM 0 HB3 PHE A 13 -14.997 18.718 -13.520 1.00 24.01 H new ATOM 0 HD1 PHE A 13 -15.978 17.540 -16.944 1.00 63.40 H new ATOM 0 HD2 PHE A 13 -14.385 20.691 -14.561 1.00 34.23 H new ATOM 0 HE1 PHE A 13 -15.862 18.980 -18.930 1.00 34.12 H new ATOM 0 HE2 PHE A 13 -14.273 22.136 -16.544 1.00 32.23 H new ATOM 0 HZ PHE A 13 -15.007 21.281 -18.734 1.00 10.40 H new ATOM 216 N LYS A 14 -12.662 17.981 -13.101 1.00 25.43 N ATOM 217 CA LYS A 14 -11.323 18.435 -12.744 1.00 0.35 C ATOM 218 C LYS A 14 -10.329 17.279 -12.774 1.00 72.51 C ATOM 219 O LYS A 14 -9.157 17.464 -13.101 1.00 14.40 O ATOM 220 CB LYS A 14 -11.334 19.076 -11.354 1.00 24.13 C ATOM 221 CG LYS A 14 -10.060 19.835 -11.024 1.00 22.41 C ATOM 222 CD LYS A 14 -10.061 21.222 -11.644 1.00 64.21 C ATOM 223 CE LYS A 14 -9.940 22.306 -10.584 1.00 52.13 C ATOM 224 NZ LYS A 14 -9.426 23.583 -11.153 1.00 23.31 N ATOM 0 H LYS A 14 -13.381 18.208 -12.414 1.00 25.43 H new ATOM 0 HA LYS A 14 -11.011 19.177 -13.478 1.00 0.35 H new ATOM 0 HB2 LYS A 14 -12.182 19.758 -11.284 1.00 24.13 H new ATOM 0 HB3 LYS A 14 -11.488 18.298 -10.606 1.00 24.13 H new ATOM 0 HG2 LYS A 14 -9.955 19.919 -9.942 1.00 22.41 H new ATOM 0 HG3 LYS A 14 -9.198 19.275 -11.385 1.00 22.41 H new ATOM 0 HD2 LYS A 14 -9.234 21.307 -12.349 1.00 64.21 H new ATOM 0 HD3 LYS A 14 -10.980 21.367 -12.212 1.00 64.21 H new ATOM 0 HE2 LYS A 14 -10.915 22.478 -10.128 1.00 52.13 H new ATOM 0 HE3 LYS A 14 -9.273 21.967 -9.792 1.00 52.13 H new ATOM 0 HZ1 LYS A 14 -9.358 24.296 -10.399 1.00 23.31 H new ATOM 0 HZ2 LYS A 14 -8.485 23.425 -11.566 1.00 23.31 H new ATOM 0 HZ3 LYS A 14 -10.076 23.921 -11.891 1.00 23.31 H new ATOM 238 N GLN A 15 -10.806 16.086 -12.433 1.00 22.41 N ATOM 239 CA GLN A 15 -9.958 14.899 -12.423 1.00 12.34 C ATOM 240 C GLN A 15 -9.400 14.617 -13.814 1.00 33.34 C ATOM 241 O GLN A 15 -8.200 14.399 -13.979 1.00 41.31 O ATOM 242 CB GLN A 15 -10.746 13.688 -11.920 1.00 41.13 C ATOM 243 CG GLN A 15 -10.873 13.630 -10.407 1.00 22.04 C ATOM 244 CD GLN A 15 -9.956 12.596 -9.783 1.00 43.23 C ATOM 245 OE1 GLN A 15 -10.378 11.482 -9.472 1.00 2.22 O ATOM 246 NE2 GLN A 15 -8.692 12.960 -9.598 1.00 12.40 N ATOM 0 H GLN A 15 -11.774 15.916 -12.160 1.00 22.41 H new ATOM 0 HA GLN A 15 -9.123 15.085 -11.748 1.00 12.34 H new ATOM 0 HB2 GLN A 15 -11.743 13.706 -12.359 1.00 41.13 H new ATOM 0 HB3 GLN A 15 -10.260 12.778 -12.271 1.00 41.13 H new ATOM 0 HG2 GLN A 15 -10.646 14.611 -9.989 1.00 22.04 H new ATOM 0 HG3 GLN A 15 -11.905 13.402 -10.141 1.00 22.04 H new ATOM 0 HE21 GLN A 15 -8.385 13.894 -9.871 1.00 12.40 H new ATOM 0 HE22 GLN A 15 -8.028 12.306 -9.183 1.00 12.40 H new ATOM 255 N ARG A 16 -10.279 14.621 -14.810 1.00 53.04 N ATOM 256 CA ARG A 16 -9.875 14.363 -16.187 1.00 45.51 C ATOM 257 C ARG A 16 -9.099 15.548 -16.756 1.00 53.05 C ATOM 258 O ARG A 16 -8.057 15.375 -17.389 1.00 11.55 O ATOM 259 CB ARG A 16 -11.100 14.077 -17.056 1.00 52.04 C ATOM 260 CG ARG A 16 -11.281 12.605 -17.388 1.00 70.21 C ATOM 261 CD ARG A 16 -11.707 11.807 -16.166 1.00 20.41 C ATOM 262 NE ARG A 16 -10.839 10.655 -15.935 1.00 31.04 N ATOM 263 CZ ARG A 16 -10.951 9.850 -14.884 1.00 22.21 C ATOM 264 NH1 ARG A 16 -11.889 10.069 -13.973 1.00 41.41 N ATOM 265 NH2 ARG A 16 -10.123 8.822 -14.743 1.00 54.12 N ATOM 0 H ARG A 16 -11.276 14.800 -14.689 1.00 53.04 H new ATOM 0 HA ARG A 16 -9.224 13.488 -16.191 1.00 45.51 H new ATOM 0 HB2 ARG A 16 -11.991 14.437 -16.542 1.00 52.04 H new ATOM 0 HB3 ARG A 16 -11.017 14.642 -17.984 1.00 52.04 H new ATOM 0 HG2 ARG A 16 -12.029 12.497 -18.173 1.00 70.21 H new ATOM 0 HG3 ARG A 16 -10.347 12.202 -17.780 1.00 70.21 H new ATOM 0 HD2 ARG A 16 -11.693 12.453 -15.288 1.00 20.41 H new ATOM 0 HD3 ARG A 16 -12.734 11.467 -16.295 1.00 20.41 H new ATOM 0 HE ARG A 16 -10.107 10.458 -16.618 1.00 31.04 H new ATOM 0 HH11 ARG A 16 -12.528 10.857 -14.078 1.00 41.41 H new ATOM 0 HH12 ARG A 16 -11.972 9.449 -13.167 1.00 41.41 H new ATOM 0 HH21 ARG A 16 -9.400 8.650 -15.442 1.00 54.12 H new ATOM 0 HH22 ARG A 16 -10.210 8.204 -13.936 1.00 54.12 H new ATOM 279 N VAL A 17 -9.616 16.751 -16.528 1.00 41.45 N ATOM 280 CA VAL A 17 -8.973 17.965 -17.018 1.00 24.21 C ATOM 281 C VAL A 17 -7.503 18.008 -16.615 1.00 1.50 C ATOM 282 O VAL A 17 -6.644 18.411 -17.401 1.00 21.32 O ATOM 283 CB VAL A 17 -9.677 19.227 -16.486 1.00 50.23 C ATOM 284 CG1 VAL A 17 -8.973 20.481 -16.983 1.00 30.23 C ATOM 285 CG2 VAL A 17 -11.142 19.231 -16.895 1.00 53.21 C ATOM 0 H VAL A 17 -10.478 16.911 -16.007 1.00 41.45 H new ATOM 0 HA VAL A 17 -9.049 17.947 -18.105 1.00 24.21 H new ATOM 0 HB VAL A 17 -9.627 19.219 -15.397 1.00 50.23 H new ATOM 0 HG11 VAL A 17 -9.485 21.363 -16.597 1.00 30.23 H new ATOM 0 HG12 VAL A 17 -7.940 20.480 -16.636 1.00 30.23 H new ATOM 0 HG13 VAL A 17 -8.990 20.500 -18.073 1.00 30.23 H new ATOM 0 HG21 VAL A 17 -11.625 20.130 -16.511 1.00 53.21 H new ATOM 0 HG22 VAL A 17 -11.216 19.216 -17.982 1.00 53.21 H new ATOM 0 HG23 VAL A 17 -11.637 18.350 -16.485 1.00 53.21 H new ATOM 295 N LEU A 18 -7.220 17.592 -15.386 1.00 23.31 N ATOM 296 CA LEU A 18 -5.852 17.582 -14.877 1.00 55.12 C ATOM 297 C LEU A 18 -4.920 16.850 -15.837 1.00 23.15 C ATOM 298 O LEU A 18 -3.805 17.301 -16.102 1.00 54.33 O ATOM 299 CB LEU A 18 -5.805 16.922 -13.498 1.00 70.12 C ATOM 300 CG LEU A 18 -4.437 16.889 -12.816 1.00 43.05 C ATOM 301 CD1 LEU A 18 -4.324 18.008 -11.792 1.00 65.44 C ATOM 302 CD2 LEU A 18 -4.200 15.537 -12.160 1.00 71.42 C ATOM 0 H LEU A 18 -7.919 17.257 -14.723 1.00 23.31 H new ATOM 0 HA LEU A 18 -5.515 18.615 -14.790 1.00 55.12 H new ATOM 0 HB2 LEU A 18 -6.503 17.444 -12.843 1.00 70.12 H new ATOM 0 HB3 LEU A 18 -6.165 15.898 -13.595 1.00 70.12 H new ATOM 0 HG LEU A 18 -3.670 17.041 -13.576 1.00 43.05 H new ATOM 0 HD11 LEU A 18 -3.344 17.969 -11.317 1.00 65.44 H new ATOM 0 HD12 LEU A 18 -4.448 18.970 -12.289 1.00 65.44 H new ATOM 0 HD13 LEU A 18 -5.099 17.888 -11.035 1.00 65.44 H new ATOM 0 HD21 LEU A 18 -3.222 15.532 -11.680 1.00 71.42 H new ATOM 0 HD22 LEU A 18 -4.972 15.355 -11.412 1.00 71.42 H new ATOM 0 HD23 LEU A 18 -4.236 14.754 -12.917 1.00 71.42 H new ATOM 314 N LYS A 19 -5.383 15.718 -16.356 1.00 30.15 N ATOM 315 CA LYS A 19 -4.593 14.924 -17.289 1.00 21.33 C ATOM 316 C LYS A 19 -4.740 15.451 -18.712 1.00 44.43 C ATOM 317 O LYS A 19 -3.794 15.411 -19.500 1.00 11.24 O ATOM 318 CB LYS A 19 -5.021 13.456 -17.231 1.00 34.31 C ATOM 319 CG LYS A 19 -5.063 12.889 -15.822 1.00 54.32 C ATOM 320 CD LYS A 19 -5.347 11.397 -15.830 1.00 31.54 C ATOM 321 CE LYS A 19 -4.157 10.600 -15.318 1.00 4.35 C ATOM 322 NZ LYS A 19 -4.147 9.211 -15.854 1.00 5.04 N ATOM 0 H LYS A 19 -6.302 15.330 -16.146 1.00 30.15 H new ATOM 0 HA LYS A 19 -3.546 15.003 -16.998 1.00 21.33 H new ATOM 0 HB2 LYS A 19 -6.008 13.356 -17.683 1.00 34.31 H new ATOM 0 HB3 LYS A 19 -4.333 12.862 -17.832 1.00 34.31 H new ATOM 0 HG2 LYS A 19 -4.111 13.076 -15.325 1.00 54.32 H new ATOM 0 HG3 LYS A 19 -5.831 13.403 -15.245 1.00 54.32 H new ATOM 0 HD2 LYS A 19 -6.219 11.188 -15.211 1.00 31.54 H new ATOM 0 HD3 LYS A 19 -5.591 11.078 -16.843 1.00 31.54 H new ATOM 0 HE2 LYS A 19 -3.233 11.105 -15.601 1.00 4.35 H new ATOM 0 HE3 LYS A 19 -4.183 10.569 -14.229 1.00 4.35 H new ATOM 0 HZ1 LYS A 19 -3.321 8.701 -15.481 1.00 5.04 H new ATOM 0 HZ2 LYS A 19 -5.017 8.720 -15.563 1.00 5.04 H new ATOM 0 HZ3 LYS A 19 -4.097 9.240 -16.892 1.00 5.04 H new ATOM 336 N ARG A 20 -5.930 15.947 -19.035 1.00 62.21 N ATOM 337 CA ARG A 20 -6.199 16.483 -20.364 1.00 34.21 C ATOM 338 C ARG A 20 -5.162 17.534 -20.747 1.00 2.02 C ATOM 339 O ARG A 20 -4.651 17.538 -21.868 1.00 24.05 O ATOM 340 CB ARG A 20 -7.602 17.092 -20.417 1.00 23.15 C ATOM 341 CG ARG A 20 -8.717 16.062 -20.336 1.00 25.02 C ATOM 342 CD ARG A 20 -9.035 15.477 -21.703 1.00 24.01 C ATOM 343 NE ARG A 20 -9.757 16.424 -22.549 1.00 23.42 N ATOM 344 CZ ARG A 20 -9.998 16.220 -23.839 1.00 51.31 C ATOM 345 NH1 ARG A 20 -9.578 15.110 -24.429 1.00 25.33 N ATOM 346 NH2 ARG A 20 -10.662 17.129 -24.542 1.00 61.23 N ATOM 0 H ARG A 20 -6.723 15.989 -18.395 1.00 62.21 H new ATOM 0 HA ARG A 20 -6.139 15.662 -21.078 1.00 34.21 H new ATOM 0 HB2 ARG A 20 -7.713 17.800 -19.596 1.00 23.15 H new ATOM 0 HB3 ARG A 20 -7.708 17.658 -21.342 1.00 23.15 H new ATOM 0 HG2 ARG A 20 -8.426 15.262 -19.655 1.00 25.02 H new ATOM 0 HG3 ARG A 20 -9.612 16.525 -19.920 1.00 25.02 H new ATOM 0 HD2 ARG A 20 -8.108 15.184 -22.196 1.00 24.01 H new ATOM 0 HD3 ARG A 20 -9.631 14.573 -21.581 1.00 24.01 H new ATOM 0 HE ARG A 20 -10.094 17.289 -22.126 1.00 23.42 H new ATOM 0 HH11 ARG A 20 -9.068 14.409 -23.892 1.00 25.33 H new ATOM 0 HH12 ARG A 20 -9.765 14.957 -25.420 1.00 25.33 H new ATOM 0 HH21 ARG A 20 -10.987 17.984 -24.092 1.00 61.23 H new ATOM 0 HH22 ARG A 20 -10.847 16.972 -25.533 1.00 61.23 H new ATOM 360 N LEU A 21 -4.856 18.424 -19.810 1.00 3.33 N ATOM 361 CA LEU A 21 -3.879 19.482 -20.048 1.00 72.45 C ATOM 362 C LEU A 21 -2.554 18.900 -20.531 1.00 53.22 C ATOM 363 O LEU A 21 -1.850 19.514 -21.334 1.00 11.42 O ATOM 364 CB LEU A 21 -3.657 20.296 -18.773 1.00 34.45 C ATOM 365 CG LEU A 21 -4.130 21.749 -18.813 1.00 15.11 C ATOM 366 CD1 LEU A 21 -4.859 22.109 -17.528 1.00 13.14 C ATOM 367 CD2 LEU A 21 -2.954 22.687 -19.042 1.00 30.23 C ATOM 0 H LEU A 21 -5.270 18.435 -18.878 1.00 3.33 H new ATOM 0 HA LEU A 21 -4.272 20.137 -20.825 1.00 72.45 H new ATOM 0 HB2 LEU A 21 -4.165 19.792 -17.951 1.00 34.45 H new ATOM 0 HB3 LEU A 21 -2.592 20.288 -18.542 1.00 34.45 H new ATOM 0 HG LEU A 21 -4.826 21.861 -19.645 1.00 15.11 H new ATOM 0 HD11 LEU A 21 -5.188 23.147 -17.575 1.00 13.14 H new ATOM 0 HD12 LEU A 21 -5.725 21.459 -17.407 1.00 13.14 H new ATOM 0 HD13 LEU A 21 -4.187 21.980 -16.680 1.00 13.14 H new ATOM 0 HD21 LEU A 21 -3.310 23.717 -19.068 1.00 30.23 H new ATOM 0 HD22 LEU A 21 -2.234 22.572 -18.232 1.00 30.23 H new ATOM 0 HD23 LEU A 21 -2.475 22.445 -19.991 1.00 30.23 H new ATOM 379 N LEU A 22 -2.221 17.712 -20.039 1.00 53.11 N ATOM 380 CA LEU A 22 -0.981 17.046 -20.422 1.00 34.41 C ATOM 381 C LEU A 22 -1.105 16.419 -21.807 1.00 40.42 C ATOM 382 O LEU A 22 -0.323 16.722 -22.708 1.00 21.21 O ATOM 383 CB LEU A 22 -0.618 15.972 -19.395 1.00 35.42 C ATOM 384 CG LEU A 22 0.063 16.466 -18.119 1.00 2.44 C ATOM 385 CD1 LEU A 22 -0.202 15.510 -16.967 1.00 23.54 C ATOM 386 CD2 LEU A 22 1.559 16.633 -18.343 1.00 60.20 C ATOM 0 H LEU A 22 -2.792 17.190 -19.374 1.00 53.11 H new ATOM 0 HA LEU A 22 -0.189 17.795 -20.452 1.00 34.41 H new ATOM 0 HB2 LEU A 22 -1.529 15.443 -19.115 1.00 35.42 H new ATOM 0 HB3 LEU A 22 0.038 15.246 -19.875 1.00 35.42 H new ATOM 0 HG LEU A 22 -0.356 17.438 -17.860 1.00 2.44 H new ATOM 0 HD11 LEU A 22 0.291 15.879 -16.067 1.00 23.54 H new ATOM 0 HD12 LEU A 22 -1.275 15.442 -16.790 1.00 23.54 H new ATOM 0 HD13 LEU A 22 0.188 14.523 -17.216 1.00 23.54 H new ATOM 0 HD21 LEU A 22 2.027 16.985 -17.424 1.00 60.20 H new ATOM 0 HD22 LEU A 22 1.994 15.675 -18.627 1.00 60.20 H new ATOM 0 HD23 LEU A 22 1.729 17.359 -19.138 1.00 60.20 H new ATOM 398 N ALA A 23 -2.094 15.547 -21.970 1.00 71.14 N ATOM 399 CA ALA A 23 -2.323 14.882 -23.247 1.00 20.40 C ATOM 400 C ALA A 23 -2.360 15.888 -24.392 1.00 12.32 C ATOM 401 O ALA A 23 -1.836 15.630 -25.475 1.00 33.10 O ATOM 402 CB ALA A 23 -3.617 14.083 -23.201 1.00 54.24 C ATOM 0 H ALA A 23 -2.750 15.284 -21.234 1.00 71.14 H new ATOM 0 HA ALA A 23 -1.493 14.199 -23.426 1.00 20.40 H new ATOM 0 HB1 ALA A 23 -3.776 13.592 -24.161 1.00 54.24 H new ATOM 0 HB2 ALA A 23 -3.552 13.331 -22.415 1.00 54.24 H new ATOM 0 HB3 ALA A 23 -4.451 14.753 -22.994 1.00 54.24 H new ATOM 408 N MET A 24 -2.983 17.036 -24.145 1.00 32.24 N ATOM 409 CA MET A 24 -3.088 18.081 -25.156 1.00 1.43 C ATOM 410 C MET A 24 -1.779 18.856 -25.274 1.00 13.31 C ATOM 411 O MET A 24 -1.352 19.208 -26.374 1.00 42.42 O ATOM 412 CB MET A 24 -4.232 19.038 -24.814 1.00 44.31 C ATOM 413 CG MET A 24 -4.499 20.075 -25.893 1.00 14.10 C ATOM 414 SD MET A 24 -6.030 19.762 -26.793 1.00 32.23 S ATOM 415 CE MET A 24 -7.246 20.127 -25.529 1.00 52.24 C ATOM 0 H MET A 24 -3.422 17.266 -23.254 1.00 32.24 H new ATOM 0 HA MET A 24 -3.296 17.606 -26.115 1.00 1.43 H new ATOM 0 HB2 MET A 24 -5.140 18.460 -24.644 1.00 44.31 H new ATOM 0 HB3 MET A 24 -4.000 19.549 -23.880 1.00 44.31 H new ATOM 0 HG2 MET A 24 -4.546 21.064 -25.437 1.00 14.10 H new ATOM 0 HG3 MET A 24 -3.665 20.086 -26.595 1.00 14.10 H new ATOM 0 HE1 MET A 24 -8.221 20.276 -25.994 1.00 52.24 H new ATOM 0 HE2 MET A 24 -7.302 19.295 -24.827 1.00 52.24 H new ATOM 0 HE3 MET A 24 -6.956 21.033 -24.996 1.00 52.24 H new ATOM 425 N LEU A 25 -1.148 19.119 -24.135 1.00 43.12 N ATOM 426 CA LEU A 25 0.113 19.853 -24.111 1.00 71.12 C ATOM 427 C LEU A 25 1.129 19.221 -25.057 1.00 22.54 C ATOM 428 O LEU A 25 1.669 19.887 -25.940 1.00 1.24 O ATOM 429 CB LEU A 25 0.676 19.891 -22.690 1.00 5.13 C ATOM 430 CG LEU A 25 2.128 20.353 -22.555 1.00 52.42 C ATOM 431 CD1 LEU A 25 2.291 21.765 -23.096 1.00 55.43 C ATOM 432 CD2 LEU A 25 2.578 20.281 -21.103 1.00 42.45 C ATOM 0 H LEU A 25 -1.488 18.835 -23.216 1.00 43.12 H new ATOM 0 HA LEU A 25 -0.081 20.872 -24.445 1.00 71.12 H new ATOM 0 HB2 LEU A 25 0.049 20.550 -22.090 1.00 5.13 H new ATOM 0 HB3 LEU A 25 0.592 18.893 -22.261 1.00 5.13 H new ATOM 0 HG LEU A 25 2.758 19.685 -23.143 1.00 52.42 H new ATOM 0 HD11 LEU A 25 3.330 22.077 -22.992 1.00 55.43 H new ATOM 0 HD12 LEU A 25 2.010 21.786 -24.149 1.00 55.43 H new ATOM 0 HD13 LEU A 25 1.650 22.446 -22.536 1.00 55.43 H new ATOM 0 HD21 LEU A 25 3.613 20.613 -21.026 1.00 42.45 H new ATOM 0 HD22 LEU A 25 1.944 20.925 -20.493 1.00 42.45 H new ATOM 0 HD23 LEU A 25 2.500 19.253 -20.748 1.00 42.45 H new