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 -15.607 13.776 -11.204 1.00 51.10 N ATOM 187 CA ALA A 12 -15.208 13.186 -12.476 1.00 4.32 C ATOM 188 C ALA A 12 -14.673 14.249 -13.430 1.00 21.02 C ATOM 189 O ALA A 12 -13.693 14.024 -14.140 1.00 25.44 O ATOM 190 CB ALA A 12 -16.379 12.449 -13.107 1.00 15.21 C ATOM 0 HA ALA A 12 -14.407 12.473 -12.282 1.00 4.32 H new ATOM 0 HB1 ALA A 12 -16.066 12.014 -14.056 1.00 15.21 H new ATOM 0 HB2 ALA A 12 -16.714 11.657 -12.437 1.00 15.21 H new ATOM 0 HB3 ALA A 12 -17.198 13.147 -13.281 1.00 15.21 H new ATOM 196 N PHE A 13 -15.324 15.408 -13.442 1.00 64.43 N ATOM 197 CA PHE A 13 -14.914 16.505 -14.311 1.00 12.00 C ATOM 198 C PHE A 13 -13.469 16.907 -14.034 1.00 44.44 C ATOM 199 O PHE A 13 -12.596 16.761 -14.891 1.00 31.43 O ATOM 200 CB PHE A 13 -15.837 17.710 -14.116 1.00 31.24 C ATOM 201 CG PHE A 13 -15.758 18.713 -15.231 1.00 25.14 C ATOM 202 CD1 PHE A 13 -14.717 19.626 -15.286 1.00 23.12 C ATOM 203 CD2 PHE A 13 -16.723 18.743 -16.224 1.00 31.42 C ATOM 204 CE1 PHE A 13 -14.642 20.550 -16.310 1.00 43.54 C ATOM 205 CE2 PHE A 13 -16.653 19.665 -17.251 1.00 71.42 C ATOM 206 CZ PHE A 13 -15.610 20.569 -17.295 1.00 13.11 C ATOM 0 H PHE A 13 -16.137 15.611 -12.860 1.00 64.43 H new ATOM 0 HA PHE A 13 -14.986 16.164 -15.344 1.00 12.00 H new ATOM 0 HB2 PHE A 13 -16.865 17.359 -14.026 1.00 31.24 H new ATOM 0 HB3 PHE A 13 -15.585 18.202 -13.177 1.00 31.24 H new ATOM 0 HD1 PHE A 13 -13.956 19.615 -14.520 1.00 23.12 H new ATOM 0 HD2 PHE A 13 -17.540 18.037 -16.195 1.00 31.42 H new ATOM 0 HE1 PHE A 13 -13.827 21.257 -16.340 1.00 43.54 H new ATOM 0 HE2 PHE A 13 -17.413 19.679 -18.018 1.00 71.42 H new ATOM 0 HZ PHE A 13 -15.551 21.289 -18.098 1.00 13.11 H new ATOM 216 N LYS A 14 -13.222 17.417 -12.832 1.00 72.51 N ATOM 217 CA LYS A 14 -11.883 17.840 -12.440 1.00 14.31 C ATOM 218 C LYS A 14 -10.894 16.685 -12.547 1.00 24.41 C ATOM 219 O LYS A 14 -9.715 16.891 -12.833 1.00 63.32 O ATOM 220 CB LYS A 14 -11.897 18.383 -11.009 1.00 43.52 C ATOM 221 CG LYS A 14 -10.628 19.126 -10.629 1.00 25.04 C ATOM 222 CD LYS A 14 -10.904 20.213 -9.604 1.00 4.24 C ATOM 223 CE LYS A 14 -9.734 21.178 -9.486 1.00 41.41 C ATOM 224 NZ LYS A 14 -10.184 22.598 -9.491 1.00 44.05 N ATOM 0 H LYS A 14 -13.933 17.547 -12.112 1.00 72.51 H new ATOM 0 HA LYS A 14 -11.565 18.631 -13.120 1.00 14.31 H new ATOM 0 HB2 LYS A 14 -12.749 19.052 -10.891 1.00 43.52 H new ATOM 0 HB3 LYS A 14 -12.044 17.555 -10.316 1.00 43.52 H new ATOM 0 HG2 LYS A 14 -9.900 18.422 -10.227 1.00 25.04 H new ATOM 0 HG3 LYS A 14 -10.184 19.569 -11.520 1.00 25.04 H new ATOM 0 HD2 LYS A 14 -11.802 20.762 -9.887 1.00 4.24 H new ATOM 0 HD3 LYS A 14 -11.101 19.758 -8.633 1.00 4.24 H new ATOM 0 HE2 LYS A 14 -9.186 20.974 -8.566 1.00 41.41 H new ATOM 0 HE3 LYS A 14 -9.042 21.013 -10.312 1.00 41.41 H new ATOM 0 HZ1 LYS A 14 -9.358 23.224 -9.409 1.00 44.05 H new ATOM 0 HZ2 LYS A 14 -10.685 22.800 -10.380 1.00 44.05 H new ATOM 0 HZ3 LYS A 14 -10.824 22.762 -8.688 1.00 44.05 H new ATOM 238 N GLN A 15 -11.382 15.470 -12.316 1.00 42.15 N ATOM 239 CA GLN A 15 -10.539 14.282 -12.388 1.00 51.32 C ATOM 240 C GLN A 15 -9.942 14.122 -13.782 1.00 43.12 C ATOM 241 O GLN A 15 -8.747 13.864 -13.930 1.00 51.12 O ATOM 242 CB GLN A 15 -11.346 13.036 -12.020 1.00 23.13 C ATOM 243 CG GLN A 15 -11.540 12.858 -10.523 1.00 33.24 C ATOM 244 CD GLN A 15 -10.339 12.224 -9.849 1.00 40.22 C ATOM 245 OE1 GLN A 15 -10.121 11.016 -9.950 1.00 53.55 O ATOM 246 NE2 GLN A 15 -9.551 13.038 -9.156 1.00 63.14 N ATOM 0 H GLN A 15 -12.356 15.283 -12.078 1.00 42.15 H new ATOM 0 HA GLN A 15 -9.723 14.402 -11.675 1.00 51.32 H new ATOM 0 HB2 GLN A 15 -12.323 13.091 -12.501 1.00 23.13 H new ATOM 0 HB3 GLN A 15 -10.843 12.156 -12.420 1.00 23.13 H new ATOM 0 HG2 GLN A 15 -11.736 13.829 -10.068 1.00 33.24 H new ATOM 0 HG3 GLN A 15 -12.420 12.239 -10.346 1.00 33.24 H new ATOM 0 HE21 GLN A 15 -9.769 14.033 -9.099 1.00 63.14 H new ATOM 0 HE22 GLN A 15 -8.727 12.668 -8.681 1.00 63.14 H new ATOM 255 N ARG A 16 -10.781 14.276 -14.801 1.00 44.34 N ATOM 256 CA ARG A 16 -10.335 14.147 -16.184 1.00 34.04 C ATOM 257 C ARG A 16 -9.496 15.352 -16.599 1.00 72.44 C ATOM 258 O ARG A 16 -8.435 15.203 -17.206 1.00 31.13 O ATOM 259 CB ARG A 16 -11.538 14.003 -17.118 1.00 32.11 C ATOM 260 CG ARG A 16 -12.353 12.743 -16.872 1.00 42.51 C ATOM 261 CD ARG A 16 -11.577 11.494 -17.259 1.00 53.02 C ATOM 262 NE ARG A 16 -12.456 10.432 -17.741 1.00 70.22 N ATOM 263 CZ ARG A 16 -13.036 10.443 -18.936 1.00 43.24 C ATOM 264 NH1 ARG A 16 -12.830 11.456 -19.767 1.00 13.22 N ATOM 265 NH2 ARG A 16 -13.822 9.440 -19.303 1.00 74.42 N ATOM 0 H ARG A 16 -11.773 14.490 -14.696 1.00 44.34 H new ATOM 0 HA ARG A 16 -9.716 13.253 -16.259 1.00 34.04 H new ATOM 0 HB2 ARG A 16 -12.185 14.873 -17.000 1.00 32.11 H new ATOM 0 HB3 ARG A 16 -11.188 14.003 -18.150 1.00 32.11 H new ATOM 0 HG2 ARG A 16 -12.632 12.688 -15.820 1.00 42.51 H new ATOM 0 HG3 ARG A 16 -13.279 12.790 -17.445 1.00 42.51 H new ATOM 0 HD2 ARG A 16 -10.851 11.743 -18.033 1.00 53.02 H new ATOM 0 HD3 ARG A 16 -11.014 11.135 -16.397 1.00 53.02 H new ATOM 0 HE ARG A 16 -12.634 9.638 -17.126 1.00 70.22 H new ATOM 0 HH11 ARG A 16 -12.225 12.229 -19.489 1.00 13.22 H new ATOM 0 HH12 ARG A 16 -13.276 11.462 -20.684 1.00 13.22 H new ATOM 0 HH21 ARG A 16 -13.982 8.659 -18.667 1.00 74.42 H new ATOM 0 HH22 ARG A 16 -14.267 9.450 -20.221 1.00 74.42 H new ATOM 279 N VAL A 17 -9.980 16.545 -16.270 1.00 5.32 N ATOM 280 CA VAL A 17 -9.274 17.776 -16.608 1.00 73.32 C ATOM 281 C VAL A 17 -7.823 17.723 -16.143 1.00 15.32 C ATOM 282 O VAL A 17 -6.917 18.169 -16.848 1.00 12.43 O ATOM 283 CB VAL A 17 -9.959 19.005 -15.982 1.00 43.30 C ATOM 284 CG1 VAL A 17 -9.288 20.287 -16.451 1.00 45.04 C ATOM 285 CG2 VAL A 17 -11.442 19.017 -16.317 1.00 74.03 C ATOM 0 H VAL A 17 -10.858 16.686 -15.770 1.00 5.32 H new ATOM 0 HA VAL A 17 -9.300 17.869 -17.694 1.00 73.32 H new ATOM 0 HB VAL A 17 -9.855 18.944 -14.899 1.00 43.30 H new ATOM 0 HG11 VAL A 17 -9.786 21.145 -15.998 1.00 45.04 H new ATOM 0 HG12 VAL A 17 -8.239 20.278 -16.155 1.00 45.04 H new ATOM 0 HG13 VAL A 17 -9.358 20.358 -17.536 1.00 45.04 H new ATOM 0 HG21 VAL A 17 -11.910 19.892 -15.866 1.00 74.03 H new ATOM 0 HG22 VAL A 17 -11.570 19.053 -17.399 1.00 74.03 H new ATOM 0 HG23 VAL A 17 -11.911 18.114 -15.926 1.00 74.03 H new ATOM 295 N LEU A 18 -7.610 17.175 -14.952 1.00 4.33 N ATOM 296 CA LEU A 18 -6.268 17.063 -14.391 1.00 5.31 C ATOM 297 C LEU A 18 -5.319 16.390 -15.378 1.00 13.11 C ATOM 298 O LEU A 18 -4.177 16.816 -15.547 1.00 65.10 O ATOM 299 CB LEU A 18 -6.305 16.273 -13.082 1.00 22.22 C ATOM 300 CG LEU A 18 -4.992 16.206 -12.300 1.00 51.15 C ATOM 301 CD1 LEU A 18 -4.740 17.514 -11.567 1.00 52.54 C ATOM 302 CD2 LEU A 18 -5.012 15.040 -11.323 1.00 12.13 C ATOM 0 H LEU A 18 -8.349 16.801 -14.356 1.00 4.33 H new ATOM 0 HA LEU A 18 -5.900 18.069 -14.190 1.00 5.31 H new ATOM 0 HB2 LEU A 18 -7.066 16.712 -12.437 1.00 22.22 H new ATOM 0 HB3 LEU A 18 -6.624 15.255 -13.304 1.00 22.22 H new ATOM 0 HG LEU A 18 -4.178 16.047 -13.007 1.00 51.15 H new ATOM 0 HD11 LEU A 18 -3.802 17.448 -11.016 1.00 52.54 H new ATOM 0 HD12 LEU A 18 -4.681 18.329 -12.288 1.00 52.54 H new ATOM 0 HD13 LEU A 18 -5.557 17.704 -10.871 1.00 52.54 H new ATOM 0 HD21 LEU A 18 -4.070 15.008 -10.776 1.00 12.13 H new ATOM 0 HD22 LEU A 18 -5.836 15.168 -10.621 1.00 12.13 H new ATOM 0 HD23 LEU A 18 -5.145 14.108 -11.872 1.00 12.13 H new ATOM 314 N LYS A 19 -5.802 15.337 -16.030 1.00 4.45 N ATOM 315 CA LYS A 19 -4.999 14.606 -17.003 1.00 55.21 C ATOM 316 C LYS A 19 -5.059 15.277 -18.372 1.00 14.55 C ATOM 317 O LYS A 19 -4.078 15.280 -19.115 1.00 55.14 O ATOM 318 CB LYS A 19 -5.486 13.159 -17.111 1.00 43.25 C ATOM 319 CG LYS A 19 -4.387 12.174 -17.472 1.00 34.21 C ATOM 320 CD LYS A 19 -4.957 10.815 -17.845 1.00 12.52 C ATOM 321 CE LYS A 19 -5.339 10.013 -16.610 1.00 44.12 C ATOM 322 NZ LYS A 19 -6.772 9.612 -16.631 1.00 34.42 N ATOM 0 H LYS A 19 -6.745 14.971 -15.902 1.00 4.45 H new ATOM 0 HA LYS A 19 -3.964 14.611 -16.661 1.00 55.21 H new ATOM 0 HB2 LYS A 19 -5.931 12.862 -16.161 1.00 43.25 H new ATOM 0 HB3 LYS A 19 -6.273 13.104 -17.863 1.00 43.25 H new ATOM 0 HG2 LYS A 19 -3.805 12.567 -18.306 1.00 34.21 H new ATOM 0 HG3 LYS A 19 -3.704 12.064 -16.630 1.00 34.21 H new ATOM 0 HD2 LYS A 19 -5.834 10.948 -18.479 1.00 12.52 H new ATOM 0 HD3 LYS A 19 -4.223 10.259 -18.429 1.00 12.52 H new ATOM 0 HE2 LYS A 19 -4.714 9.122 -16.547 1.00 44.12 H new ATOM 0 HE3 LYS A 19 -5.141 10.605 -15.717 1.00 44.12 H new ATOM 0 HZ1 LYS A 19 -6.993 9.068 -15.773 1.00 34.42 H new ATOM 0 HZ2 LYS A 19 -7.370 10.462 -16.665 1.00 34.42 H new ATOM 0 HZ3 LYS A 19 -6.956 9.026 -17.470 1.00 34.42 H new ATOM 336 N ARG A 20 -6.216 15.847 -18.696 1.00 64.32 N ATOM 337 CA ARG A 20 -6.403 16.521 -19.975 1.00 45.40 C ATOM 338 C ARG A 20 -5.313 17.566 -20.203 1.00 75.41 C ATOM 339 O ARG A 20 -4.749 17.661 -21.294 1.00 2.44 O ATOM 340 CB ARG A 20 -7.780 17.185 -20.029 1.00 43.12 C ATOM 341 CG ARG A 20 -8.355 17.280 -21.433 1.00 12.33 C ATOM 342 CD ARG A 20 -8.908 18.668 -21.715 1.00 52.42 C ATOM 343 NE ARG A 20 -10.176 18.616 -22.438 1.00 61.24 N ATOM 344 CZ ARG A 20 -10.738 19.673 -23.014 1.00 31.13 C ATOM 345 NH1 ARG A 20 -10.148 20.858 -22.951 1.00 44.30 N ATOM 346 NH2 ARG A 20 -11.893 19.545 -23.654 1.00 53.30 N ATOM 0 H ARG A 20 -7.037 15.855 -18.091 1.00 64.32 H new ATOM 0 HA ARG A 20 -6.337 15.773 -20.765 1.00 45.40 H new ATOM 0 HB2 ARG A 20 -8.470 16.623 -19.400 1.00 43.12 H new ATOM 0 HB3 ARG A 20 -7.708 18.187 -19.606 1.00 43.12 H new ATOM 0 HG2 ARG A 20 -7.580 17.041 -22.162 1.00 12.33 H new ATOM 0 HG3 ARG A 20 -9.146 16.540 -21.554 1.00 12.33 H new ATOM 0 HD2 ARG A 20 -9.049 19.200 -20.774 1.00 52.42 H new ATOM 0 HD3 ARG A 20 -8.182 19.236 -22.297 1.00 52.42 H new ATOM 0 HE ARG A 20 -10.656 17.719 -22.504 1.00 61.24 H new ATOM 0 HH11 ARG A 20 -9.260 20.960 -22.459 1.00 44.30 H new ATOM 0 HH12 ARG A 20 -10.582 21.668 -23.394 1.00 44.30 H new ATOM 0 HH21 ARG A 20 -12.350 18.635 -23.704 1.00 53.30 H new ATOM 0 HH22 ARG A 20 -12.324 20.357 -24.096 1.00 53.30 H new ATOM 360 N LEU A 21 -5.024 18.346 -19.168 1.00 42.31 N ATOM 361 CA LEU A 21 -4.003 19.384 -19.255 1.00 44.40 C ATOM 362 C LEU A 21 -2.676 18.804 -19.733 1.00 45.23 C ATOM 363 O LEU A 21 -1.913 19.468 -20.438 1.00 33.43 O ATOM 364 CB LEU A 21 -3.816 20.059 -17.895 1.00 55.50 C ATOM 365 CG LEU A 21 -3.808 21.589 -17.900 1.00 65.52 C ATOM 366 CD1 LEU A 21 -3.562 22.126 -16.499 1.00 34.33 C ATOM 367 CD2 LEU A 21 -2.755 22.112 -18.866 1.00 4.41 C ATOM 0 H LEU A 21 -5.482 18.280 -18.259 1.00 42.31 H new ATOM 0 HA LEU A 21 -4.337 20.127 -19.980 1.00 44.40 H new ATOM 0 HB2 LEU A 21 -4.613 19.722 -17.232 1.00 55.50 H new ATOM 0 HB3 LEU A 21 -2.876 19.712 -17.466 1.00 55.50 H new ATOM 0 HG LEU A 21 -4.785 21.938 -18.234 1.00 65.52 H new ATOM 0 HD11 LEU A 21 -3.560 23.216 -16.522 1.00 34.33 H new ATOM 0 HD12 LEU A 21 -4.352 21.779 -15.832 1.00 34.33 H new ATOM 0 HD13 LEU A 21 -2.598 21.769 -16.136 1.00 34.33 H new ATOM 0 HD21 LEU A 21 -2.763 23.202 -18.857 1.00 4.41 H new ATOM 0 HD22 LEU A 21 -1.772 21.754 -18.561 1.00 4.41 H new ATOM 0 HD23 LEU A 21 -2.975 21.756 -19.872 1.00 4.41 H new ATOM 379 N LEU A 22 -2.406 17.562 -19.348 1.00 71.32 N ATOM 380 CA LEU A 22 -1.172 16.890 -19.740 1.00 4.15 C ATOM 381 C LEU A 22 -1.248 16.409 -21.185 1.00 41.52 C ATOM 382 O LEU A 22 -0.413 16.770 -22.014 1.00 52.24 O ATOM 383 CB LEU A 22 -0.895 15.707 -18.811 1.00 31.44 C ATOM 384 CG LEU A 22 -0.261 16.046 -17.461 1.00 42.34 C ATOM 385 CD1 LEU A 22 -1.063 15.432 -16.325 1.00 23.33 C ATOM 386 CD2 LEU A 22 1.184 15.570 -17.416 1.00 73.31 C ATOM 0 H LEU A 22 -3.025 16.999 -18.764 1.00 71.32 H new ATOM 0 HA LEU A 22 -0.356 17.608 -19.658 1.00 4.15 H new ATOM 0 HB2 LEU A 22 -1.835 15.187 -18.628 1.00 31.44 H new ATOM 0 HB3 LEU A 22 -0.241 15.008 -19.332 1.00 31.44 H new ATOM 0 HG LEU A 22 -0.269 17.129 -17.339 1.00 42.34 H new ATOM 0 HD11 LEU A 22 -0.597 15.684 -15.373 1.00 23.33 H new ATOM 0 HD12 LEU A 22 -2.080 15.823 -16.345 1.00 23.33 H new ATOM 0 HD13 LEU A 22 -1.088 14.349 -16.441 1.00 23.33 H new ATOM 0 HD21 LEU A 22 1.619 15.820 -16.448 1.00 73.31 H new ATOM 0 HD22 LEU A 22 1.216 14.490 -17.561 1.00 73.31 H new ATOM 0 HD23 LEU A 22 1.753 16.059 -18.207 1.00 73.31 H new ATOM 398 N ALA A 23 -2.256 15.595 -21.480 1.00 42.12 N ATOM 399 CA ALA A 23 -2.444 15.069 -22.826 1.00 63.34 C ATOM 400 C ALA A 23 -2.395 16.185 -23.864 1.00 51.11 C ATOM 401 O ALA A 23 -1.828 16.017 -24.943 1.00 52.44 O ATOM 402 CB ALA A 23 -3.763 14.316 -22.919 1.00 42.14 C ATOM 0 H ALA A 23 -2.955 15.286 -20.805 1.00 42.12 H new ATOM 0 HA ALA A 23 -1.628 14.378 -23.036 1.00 63.34 H new ATOM 0 HB1 ALA A 23 -3.890 13.929 -23.930 1.00 42.14 H new ATOM 0 HB2 ALA A 23 -3.760 13.488 -22.211 1.00 42.14 H new ATOM 0 HB3 ALA A 23 -4.585 14.992 -22.683 1.00 42.14 H new ATOM 408 N MET A 24 -2.994 17.324 -23.530 1.00 64.41 N ATOM 409 CA MET A 24 -3.017 18.468 -24.434 1.00 35.20 C ATOM 410 C MET A 24 -1.680 19.202 -24.418 1.00 33.44 C ATOM 411 O MET A 24 -1.191 19.645 -25.458 1.00 20.35 O ATOM 412 CB MET A 24 -4.144 19.428 -24.046 1.00 60.34 C ATOM 413 CG MET A 24 -4.378 20.532 -25.064 1.00 11.40 C ATOM 414 SD MET A 24 -3.685 22.114 -24.544 1.00 73.21 S ATOM 415 CE MET A 24 -5.035 23.222 -24.943 1.00 45.13 C ATOM 0 H MET A 24 -3.469 17.479 -22.641 1.00 64.41 H new ATOM 0 HA MET A 24 -3.195 18.098 -25.444 1.00 35.20 H new ATOM 0 HB2 MET A 24 -5.066 18.861 -23.919 1.00 60.34 H new ATOM 0 HB3 MET A 24 -3.911 19.878 -23.081 1.00 60.34 H new ATOM 0 HG2 MET A 24 -3.936 20.242 -26.017 1.00 11.40 H new ATOM 0 HG3 MET A 24 -5.449 20.646 -25.231 1.00 11.40 H new ATOM 0 HE1 MET A 24 -4.758 24.243 -24.678 1.00 45.13 H new ATOM 0 HE2 MET A 24 -5.246 23.169 -26.011 1.00 45.13 H new ATOM 0 HE3 MET A 24 -5.923 22.930 -24.383 1.00 45.13 H new ATOM 425 N LEU A 25 -1.094 19.327 -23.232 1.00 60.02 N ATOM 426 CA LEU A 25 0.187 20.008 -23.081 1.00 24.34 C ATOM 427 C LEU A 25 1.226 19.433 -24.038 1.00 60.05 C ATOM 428 O LEU A 25 1.829 20.162 -24.826 1.00 73.05 O ATOM 429 CB LEU A 25 0.684 19.886 -21.639 1.00 2.41 C ATOM 430 CG LEU A 25 2.146 20.264 -21.399 1.00 3.42 C ATOM 431 CD1 LEU A 25 2.441 21.645 -21.965 1.00 34.11 C ATOM 432 CD2 LEU A 25 2.473 20.214 -19.913 1.00 41.24 C ATOM 0 H LEU A 25 -1.485 18.966 -22.362 1.00 60.02 H new ATOM 0 HA LEU A 25 0.041 21.061 -23.322 1.00 24.34 H new ATOM 0 HB2 LEU A 25 0.058 20.515 -21.006 1.00 2.41 H new ATOM 0 HB3 LEU A 25 0.537 18.857 -21.311 1.00 2.41 H new ATOM 0 HG LEU A 25 2.777 19.540 -21.915 1.00 3.42 H new ATOM 0 HD11 LEU A 25 3.486 21.897 -21.785 1.00 34.11 H new ATOM 0 HD12 LEU A 25 2.247 21.648 -23.038 1.00 34.11 H new ATOM 0 HD13 LEU A 25 1.801 22.382 -21.479 1.00 34.11 H new ATOM 0 HD21 LEU A 25 3.518 20.486 -19.761 1.00 41.24 H new ATOM 0 HD22 LEU A 25 1.834 20.915 -19.376 1.00 41.24 H new ATOM 0 HD23 LEU A 25 2.302 19.205 -19.537 1.00 41.24 H new