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= -0.023 X(o=-0.023,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 -16.477 13.932 -11.886 1.00 22.35 N ATOM 187 CA ALA A 12 -16.043 13.468 -13.198 1.00 34.44 C ATOM 188 C ALA A 12 -15.220 14.534 -13.913 1.00 33.43 C ATOM 189 O ALA A 12 -14.222 14.227 -14.565 1.00 53.44 O ATOM 190 CB ALA A 12 -17.246 13.072 -14.041 1.00 53.44 C ATOM 0 HA ALA A 12 -15.409 12.593 -13.056 1.00 34.44 H new ATOM 0 HB1 ALA A 12 -16.908 12.727 -15.018 1.00 53.44 H new ATOM 0 HB2 ALA A 12 -17.792 12.271 -13.543 1.00 53.44 H new ATOM 0 HB3 ALA A 12 -17.902 13.934 -14.167 1.00 53.44 H new ATOM 196 N PHE A 13 -15.645 15.786 -13.786 1.00 53.33 N ATOM 197 CA PHE A 13 -14.948 16.898 -14.422 1.00 51.03 C ATOM 198 C PHE A 13 -13.494 16.961 -13.965 1.00 3.12 C ATOM 199 O PHE A 13 -12.572 16.790 -14.763 1.00 4.44 O ATOM 200 CB PHE A 13 -15.652 18.219 -14.104 1.00 33.40 C ATOM 201 CG PHE A 13 -15.281 19.336 -15.037 1.00 35.22 C ATOM 202 CD1 PHE A 13 -15.471 19.207 -16.403 1.00 53.12 C ATOM 203 CD2 PHE A 13 -14.742 20.515 -14.547 1.00 75.42 C ATOM 204 CE1 PHE A 13 -15.131 20.233 -17.264 1.00 54.44 C ATOM 205 CE2 PHE A 13 -14.401 21.544 -15.403 1.00 51.54 C ATOM 206 CZ PHE A 13 -14.595 21.403 -16.764 1.00 4.33 C ATOM 0 H PHE A 13 -16.469 16.056 -13.249 1.00 53.33 H new ATOM 0 HA PHE A 13 -14.965 16.736 -15.500 1.00 51.03 H new ATOM 0 HB2 PHE A 13 -16.730 18.066 -14.144 1.00 33.40 H new ATOM 0 HB3 PHE A 13 -15.410 18.514 -13.083 1.00 33.40 H new ATOM 0 HD1 PHE A 13 -15.890 18.294 -16.800 1.00 53.12 H new ATOM 0 HD2 PHE A 13 -14.587 20.630 -13.484 1.00 75.42 H new ATOM 0 HE1 PHE A 13 -15.284 20.120 -18.327 1.00 54.44 H new ATOM 0 HE2 PHE A 13 -13.983 22.458 -15.009 1.00 51.54 H new ATOM 0 HZ PHE A 13 -14.328 22.206 -17.435 1.00 4.33 H new ATOM 216 N LYS A 14 -13.296 17.208 -12.674 1.00 40.04 N ATOM 217 CA LYS A 14 -11.955 17.294 -12.108 1.00 32.51 C ATOM 218 C LYS A 14 -11.153 16.034 -12.417 1.00 23.43 C ATOM 219 O LYS A 14 -9.958 16.103 -12.701 1.00 45.25 O ATOM 220 CB LYS A 14 -12.031 17.504 -10.594 1.00 53.31 C ATOM 221 CG LYS A 14 -10.672 17.546 -9.917 1.00 34.33 C ATOM 222 CD LYS A 14 -10.771 18.092 -8.502 1.00 61.12 C ATOM 223 CE LYS A 14 -10.501 19.588 -8.462 1.00 44.24 C ATOM 224 NZ LYS A 14 -9.042 19.888 -8.423 1.00 74.42 N ATOM 0 H LYS A 14 -14.048 17.352 -12.000 1.00 40.04 H new ATOM 0 HA LYS A 14 -11.450 18.146 -12.562 1.00 32.51 H new ATOM 0 HB2 LYS A 14 -12.558 18.436 -10.391 1.00 53.31 H new ATOM 0 HB3 LYS A 14 -12.622 16.701 -10.153 1.00 53.31 H new ATOM 0 HG2 LYS A 14 -10.246 16.543 -9.892 1.00 34.33 H new ATOM 0 HG3 LYS A 14 -9.993 18.167 -10.501 1.00 34.33 H new ATOM 0 HD2 LYS A 14 -11.764 17.890 -8.101 1.00 61.12 H new ATOM 0 HD3 LYS A 14 -10.057 17.575 -7.861 1.00 61.12 H new ATOM 0 HE2 LYS A 14 -10.946 20.061 -9.338 1.00 44.24 H new ATOM 0 HE3 LYS A 14 -10.984 20.021 -7.586 1.00 44.24 H new ATOM 0 HZ1 LYS A 14 -8.900 20.918 -8.396 1.00 74.42 H new ATOM 0 HZ2 LYS A 14 -8.622 19.459 -7.574 1.00 74.42 H new ATOM 0 HZ3 LYS A 14 -8.584 19.497 -9.271 1.00 74.42 H new ATOM 238 N GLN A 15 -11.818 14.885 -12.359 1.00 74.44 N ATOM 239 CA GLN A 15 -11.166 13.610 -12.634 1.00 21.10 C ATOM 240 C GLN A 15 -10.516 13.617 -14.013 1.00 44.25 C ATOM 241 O GLN A 15 -9.361 13.220 -14.168 1.00 63.30 O ATOM 242 CB GLN A 15 -12.176 12.465 -12.539 1.00 51.14 C ATOM 243 CG GLN A 15 -12.686 12.219 -11.129 1.00 14.03 C ATOM 244 CD GLN A 15 -12.061 10.996 -10.487 1.00 53.10 C ATOM 245 OE1 GLN A 15 -12.739 10.000 -10.231 1.00 42.23 O ATOM 246 NE2 GLN A 15 -10.762 11.065 -10.223 1.00 63.41 N ATOM 0 H GLN A 15 -12.808 14.811 -12.124 1.00 74.44 H new ATOM 0 HA GLN A 15 -10.387 13.461 -11.886 1.00 21.10 H new ATOM 0 HB2 GLN A 15 -13.023 12.684 -13.190 1.00 51.14 H new ATOM 0 HB3 GLN A 15 -11.714 11.552 -12.914 1.00 51.14 H new ATOM 0 HG2 GLN A 15 -12.478 13.094 -10.514 1.00 14.03 H new ATOM 0 HG3 GLN A 15 -13.769 12.098 -11.154 1.00 14.03 H new ATOM 0 HE21 GLN A 15 -10.239 11.910 -10.452 1.00 63.41 H new ATOM 0 HE22 GLN A 15 -10.287 10.273 -9.791 1.00 63.41 H new ATOM 255 N ARG A 16 -11.265 14.071 -15.013 1.00 3.31 N ATOM 256 CA ARG A 16 -10.761 14.129 -16.380 1.00 33.40 C ATOM 257 C ARG A 16 -9.723 15.237 -16.531 1.00 71.40 C ATOM 258 O ARG A 16 -8.683 15.045 -17.160 1.00 45.35 O ATOM 259 CB ARG A 16 -11.913 14.357 -17.361 1.00 22.11 C ATOM 260 CG ARG A 16 -12.379 13.089 -18.058 1.00 53.52 C ATOM 261 CD ARG A 16 -13.881 12.895 -17.915 1.00 43.31 C ATOM 262 NE ARG A 16 -14.477 12.331 -19.123 1.00 12.21 N ATOM 263 CZ ARG A 16 -15.774 12.399 -19.402 1.00 71.55 C ATOM 264 NH1 ARG A 16 -16.606 13.003 -18.565 1.00 64.30 N ATOM 265 NH2 ARG A 16 -16.241 11.861 -20.522 1.00 54.11 N ATOM 0 H ARG A 16 -12.223 14.404 -14.902 1.00 3.31 H new ATOM 0 HA ARG A 16 -10.284 13.175 -16.605 1.00 33.40 H new ATOM 0 HB2 ARG A 16 -12.754 14.797 -16.825 1.00 22.11 H new ATOM 0 HB3 ARG A 16 -11.601 15.081 -18.113 1.00 22.11 H new ATOM 0 HG2 ARG A 16 -12.116 13.136 -19.115 1.00 53.52 H new ATOM 0 HG3 ARG A 16 -11.858 12.229 -17.637 1.00 53.52 H new ATOM 0 HD2 ARG A 16 -14.083 12.237 -17.070 1.00 43.31 H new ATOM 0 HD3 ARG A 16 -14.351 13.853 -17.692 1.00 43.31 H new ATOM 0 HE ARG A 16 -13.864 11.859 -19.788 1.00 12.21 H new ATOM 0 HH11 ARG A 16 -16.251 13.418 -17.703 1.00 64.30 H new ATOM 0 HH12 ARG A 16 -17.601 13.053 -18.783 1.00 64.30 H new ATOM 0 HH21 ARG A 16 -15.604 11.395 -21.168 1.00 54.11 H new ATOM 0 HH22 ARG A 16 -17.237 11.913 -20.736 1.00 54.11 H new ATOM 279 N VAL A 17 -10.014 16.396 -15.950 1.00 3.24 N ATOM 280 CA VAL A 17 -9.106 17.535 -16.019 1.00 23.22 C ATOM 281 C VAL A 17 -7.698 17.142 -15.585 1.00 0.34 C ATOM 282 O VAL A 17 -6.709 17.582 -16.174 1.00 35.51 O ATOM 283 CB VAL A 17 -9.597 18.699 -15.138 1.00 30.22 C ATOM 284 CG1 VAL A 17 -8.621 19.864 -15.199 1.00 53.14 C ATOM 285 CG2 VAL A 17 -10.991 19.137 -15.563 1.00 24.54 C ATOM 0 H VAL A 17 -10.871 16.571 -15.426 1.00 3.24 H new ATOM 0 HA VAL A 17 -9.085 17.861 -17.059 1.00 23.22 H new ATOM 0 HB VAL A 17 -9.648 18.354 -14.105 1.00 30.22 H new ATOM 0 HG11 VAL A 17 -8.985 20.677 -14.570 1.00 53.14 H new ATOM 0 HG12 VAL A 17 -7.644 19.539 -14.842 1.00 53.14 H new ATOM 0 HG13 VAL A 17 -8.534 20.212 -16.228 1.00 53.14 H new ATOM 0 HG21 VAL A 17 -11.323 19.960 -14.930 1.00 24.54 H new ATOM 0 HG22 VAL A 17 -10.968 19.465 -16.602 1.00 24.54 H new ATOM 0 HG23 VAL A 17 -11.682 18.300 -15.461 1.00 24.54 H new ATOM 295 N LEU A 18 -7.614 16.312 -14.551 1.00 3.52 N ATOM 296 CA LEU A 18 -6.326 15.859 -14.037 1.00 1.03 C ATOM 297 C LEU A 18 -5.462 15.289 -15.157 1.00 75.34 C ATOM 298 O LEU A 18 -4.269 15.577 -15.244 1.00 43.04 O ATOM 299 CB LEU A 18 -6.532 14.804 -12.949 1.00 22.33 C ATOM 300 CG LEU A 18 -5.280 14.381 -12.178 1.00 75.35 C ATOM 301 CD1 LEU A 18 -4.751 15.537 -11.344 1.00 31.40 C ATOM 302 CD2 LEU A 18 -5.578 13.177 -11.297 1.00 34.41 C ATOM 0 H LEU A 18 -8.422 15.939 -14.052 1.00 3.52 H new ATOM 0 HA LEU A 18 -5.811 16.719 -13.608 1.00 1.03 H new ATOM 0 HB2 LEU A 18 -7.262 15.185 -12.235 1.00 22.33 H new ATOM 0 HB3 LEU A 18 -6.968 13.917 -13.409 1.00 22.33 H new ATOM 0 HG LEU A 18 -4.512 14.098 -12.897 1.00 75.35 H new ATOM 0 HD11 LEU A 18 -3.860 15.218 -10.803 1.00 31.40 H new ATOM 0 HD12 LEU A 18 -4.498 16.372 -11.998 1.00 31.40 H new ATOM 0 HD13 LEU A 18 -5.515 15.852 -10.633 1.00 31.40 H new ATOM 0 HD21 LEU A 18 -4.676 12.890 -10.756 1.00 34.41 H new ATOM 0 HD22 LEU A 18 -6.363 13.433 -10.585 1.00 34.41 H new ATOM 0 HD23 LEU A 18 -5.909 12.345 -11.918 1.00 34.41 H new ATOM 314 N LYS A 19 -6.074 14.479 -16.015 1.00 54.21 N ATOM 315 CA LYS A 19 -5.364 13.870 -17.133 1.00 40.34 C ATOM 316 C LYS A 19 -5.298 14.826 -18.321 1.00 22.52 C ATOM 317 O LYS A 19 -4.317 14.838 -19.065 1.00 52.41 O ATOM 318 CB LYS A 19 -6.049 12.567 -17.551 1.00 53.31 C ATOM 319 CG LYS A 19 -5.092 11.529 -18.110 1.00 32.43 C ATOM 320 CD LYS A 19 -5.838 10.382 -18.772 1.00 41.43 C ATOM 321 CE LYS A 19 -5.732 9.103 -17.956 1.00 51.14 C ATOM 322 NZ LYS A 19 -6.751 9.051 -16.872 1.00 11.23 N ATOM 0 H LYS A 19 -7.061 14.229 -15.957 1.00 54.21 H new ATOM 0 HA LYS A 19 -4.347 13.650 -16.808 1.00 40.34 H new ATOM 0 HB2 LYS A 19 -6.566 12.145 -16.689 1.00 53.31 H new ATOM 0 HB3 LYS A 19 -6.808 12.790 -18.301 1.00 53.31 H new ATOM 0 HG2 LYS A 19 -4.427 11.999 -18.835 1.00 32.43 H new ATOM 0 HG3 LYS A 19 -4.465 11.141 -17.307 1.00 32.43 H new ATOM 0 HD2 LYS A 19 -6.887 10.651 -18.894 1.00 41.43 H new ATOM 0 HD3 LYS A 19 -5.435 10.212 -19.770 1.00 41.43 H new ATOM 0 HE2 LYS A 19 -5.856 8.242 -18.613 1.00 51.14 H new ATOM 0 HE3 LYS A 19 -4.735 9.031 -17.521 1.00 51.14 H new ATOM 0 HZ1 LYS A 19 -6.646 8.164 -16.339 1.00 11.23 H new ATOM 0 HZ2 LYS A 19 -6.617 9.859 -16.231 1.00 11.23 H new ATOM 0 HZ3 LYS A 19 -7.703 9.094 -17.288 1.00 11.23 H new ATOM 336 N ARG A 20 -6.346 15.624 -18.491 1.00 11.51 N ATOM 337 CA ARG A 20 -6.406 16.583 -19.588 1.00 11.13 C ATOM 338 C ARG A 20 -5.164 17.469 -19.604 1.00 1.00 C ATOM 339 O ARG A 20 -4.574 17.710 -20.658 1.00 40.31 O ATOM 340 CB ARG A 20 -7.662 17.449 -19.468 1.00 64.03 C ATOM 341 CG ARG A 20 -8.447 17.565 -20.764 1.00 72.43 C ATOM 342 CD ARG A 20 -8.990 18.971 -20.963 1.00 43.23 C ATOM 343 NE ARG A 20 -10.065 19.281 -20.025 1.00 32.21 N ATOM 344 CZ ARG A 20 -10.947 20.256 -20.214 1.00 34.21 C ATOM 345 NH1 ARG A 20 -10.882 21.011 -21.301 1.00 55.54 N ATOM 346 NH2 ARG A 20 -11.898 20.476 -19.314 1.00 45.03 N ATOM 0 H ARG A 20 -7.165 15.626 -17.884 1.00 11.51 H new ATOM 0 HA ARG A 20 -6.445 16.025 -20.524 1.00 11.13 H new ATOM 0 HB2 ARG A 20 -8.309 17.031 -18.697 1.00 64.03 H new ATOM 0 HB3 ARG A 20 -7.375 18.447 -19.136 1.00 64.03 H new ATOM 0 HG2 ARG A 20 -7.805 17.299 -21.604 1.00 72.43 H new ATOM 0 HG3 ARG A 20 -9.272 16.853 -20.756 1.00 72.43 H new ATOM 0 HD2 ARG A 20 -8.182 19.692 -20.840 1.00 43.23 H new ATOM 0 HD3 ARG A 20 -9.358 19.076 -21.984 1.00 43.23 H new ATOM 0 HE ARG A 20 -10.143 18.718 -19.178 1.00 32.21 H new ATOM 0 HH11 ARG A 20 -10.153 20.844 -21.995 1.00 55.54 H new ATOM 0 HH12 ARG A 20 -11.561 21.759 -21.444 1.00 55.54 H new ATOM 0 HH21 ARG A 20 -11.952 19.896 -18.477 1.00 45.03 H new ATOM 0 HH22 ARG A 20 -12.575 21.225 -19.460 1.00 45.03 H new ATOM 360 N LEU A 21 -4.772 17.951 -18.430 1.00 13.42 N ATOM 361 CA LEU A 21 -3.600 18.811 -18.308 1.00 52.44 C ATOM 362 C LEU A 21 -2.374 18.151 -18.930 1.00 4.13 C ATOM 363 O LEU A 21 -1.508 18.826 -19.488 1.00 41.05 O ATOM 364 CB LEU A 21 -3.330 19.134 -16.838 1.00 20.03 C ATOM 365 CG LEU A 21 -3.266 20.618 -16.477 1.00 12.51 C ATOM 366 CD1 LEU A 21 -2.920 20.796 -15.007 1.00 14.14 C ATOM 367 CD2 LEU A 21 -2.253 21.338 -17.356 1.00 31.24 C ATOM 0 H LEU A 21 -5.249 17.761 -17.549 1.00 13.42 H new ATOM 0 HA LEU A 21 -3.802 19.738 -18.845 1.00 52.44 H new ATOM 0 HB2 LEU A 21 -4.109 18.667 -16.235 1.00 20.03 H new ATOM 0 HB3 LEU A 21 -2.386 18.670 -16.553 1.00 20.03 H new ATOM 0 HG LEU A 21 -4.248 21.057 -16.654 1.00 12.51 H new ATOM 0 HD11 LEU A 21 -2.879 21.859 -14.769 1.00 14.14 H new ATOM 0 HD12 LEU A 21 -3.682 20.316 -14.393 1.00 14.14 H new ATOM 0 HD13 LEU A 21 -1.951 20.341 -14.804 1.00 14.14 H new ATOM 0 HD21 LEU A 21 -2.221 22.393 -17.085 1.00 31.24 H new ATOM 0 HD22 LEU A 21 -1.267 20.896 -17.212 1.00 31.24 H new ATOM 0 HD23 LEU A 21 -2.545 21.241 -18.402 1.00 31.24 H new ATOM 379 N LEU A 22 -2.306 16.828 -18.830 1.00 54.14 N ATOM 380 CA LEU A 22 -1.187 16.075 -19.385 1.00 4.12 C ATOM 381 C LEU A 22 -1.318 15.940 -20.898 1.00 65.24 C ATOM 382 O LEU A 22 -0.426 16.339 -21.647 1.00 1.34 O ATOM 383 CB LEU A 22 -1.110 14.689 -18.742 1.00 55.11 C ATOM 384 CG LEU A 22 -0.448 14.623 -17.366 1.00 24.13 C ATOM 385 CD1 LEU A 22 0.980 15.141 -17.436 1.00 5.04 C ATOM 386 CD2 LEU A 22 -1.255 15.414 -16.347 1.00 24.15 C ATOM 0 H LEU A 22 -3.013 16.255 -18.370 1.00 54.14 H new ATOM 0 HA LEU A 22 -0.270 16.621 -19.166 1.00 4.12 H new ATOM 0 HB2 LEU A 22 -2.122 14.294 -18.655 1.00 55.11 H new ATOM 0 HB3 LEU A 22 -0.567 14.027 -19.417 1.00 55.11 H new ATOM 0 HG LEU A 22 -0.420 13.581 -17.047 1.00 24.13 H new ATOM 0 HD11 LEU A 22 1.436 15.087 -16.447 1.00 5.04 H new ATOM 0 HD12 LEU A 22 1.554 14.532 -18.134 1.00 5.04 H new ATOM 0 HD13 LEU A 22 0.975 16.176 -17.777 1.00 5.04 H new ATOM 0 HD21 LEU A 22 -0.769 15.356 -15.373 1.00 24.15 H new ATOM 0 HD22 LEU A 22 -1.315 16.456 -16.661 1.00 24.15 H new ATOM 0 HD23 LEU A 22 -2.260 14.998 -16.276 1.00 24.15 H new ATOM 398 N ALA A 23 -2.436 15.376 -21.342 1.00 70.34 N ATOM 399 CA ALA A 23 -2.686 15.192 -22.767 1.00 23.14 C ATOM 400 C ALA A 23 -2.450 16.487 -23.537 1.00 23.40 C ATOM 401 O ALA A 23 -1.902 16.473 -24.639 1.00 5.03 O ATOM 402 CB ALA A 23 -4.105 14.692 -22.993 1.00 64.45 C ATOM 0 H ALA A 23 -3.184 15.038 -20.736 1.00 70.34 H new ATOM 0 HA ALA A 23 -1.986 14.445 -23.141 1.00 23.14 H new ATOM 0 HB1 ALA A 23 -4.278 14.559 -24.061 1.00 64.45 H new ATOM 0 HB2 ALA A 23 -4.241 13.739 -22.482 1.00 64.45 H new ATOM 0 HB3 ALA A 23 -4.814 15.419 -22.598 1.00 64.45 H new ATOM 408 N MET A 24 -2.868 17.603 -22.950 1.00 43.42 N ATOM 409 CA MET A 24 -2.701 18.907 -23.582 1.00 62.14 C ATOM 410 C MET A 24 -1.266 19.403 -23.435 1.00 21.02 C ATOM 411 O MET A 24 -0.700 19.981 -24.363 1.00 44.33 O ATOM 412 CB MET A 24 -3.669 19.922 -22.971 1.00 70.43 C ATOM 413 CG MET A 24 -3.567 21.307 -23.588 1.00 43.14 C ATOM 414 SD MET A 24 -2.903 22.530 -22.442 1.00 45.54 S ATOM 415 CE MET A 24 -2.140 23.683 -23.582 1.00 53.10 C ATOM 0 H MET A 24 -3.325 17.631 -22.038 1.00 43.42 H new ATOM 0 HA MET A 24 -2.922 18.799 -24.644 1.00 62.14 H new ATOM 0 HB2 MET A 24 -4.689 19.555 -23.088 1.00 70.43 H new ATOM 0 HB3 MET A 24 -3.478 19.995 -21.900 1.00 70.43 H new ATOM 0 HG2 MET A 24 -2.932 21.261 -24.472 1.00 43.14 H new ATOM 0 HG3 MET A 24 -4.555 21.626 -23.921 1.00 43.14 H new ATOM 0 HE1 MET A 24 -1.684 24.500 -23.023 1.00 53.10 H new ATOM 0 HE2 MET A 24 -1.374 23.168 -24.162 1.00 53.10 H new ATOM 0 HE3 MET A 24 -2.897 24.083 -24.256 1.00 53.10 H new ATOM 425 N LEU A 25 -0.683 19.174 -22.263 1.00 72.12 N ATOM 426 CA LEU A 25 0.686 19.598 -21.994 1.00 45.00 C ATOM 427 C LEU A 25 1.636 19.093 -23.076 1.00 35.20 C ATOM 428 O LEU A 25 2.356 19.874 -23.697 1.00 65.22 O ATOM 429 CB LEU A 25 1.139 19.089 -20.624 1.00 70.03 C ATOM 430 CG LEU A 25 2.640 19.164 -20.343 1.00 0.44 C ATOM 431 CD1 LEU A 25 3.102 20.612 -20.297 1.00 4.43 C ATOM 432 CD2 LEU A 25 2.974 18.454 -19.039 1.00 3.21 C ATOM 0 H LEU A 25 -1.137 18.697 -21.484 1.00 72.12 H new ATOM 0 HA LEU A 25 0.709 20.688 -21.996 1.00 45.00 H new ATOM 0 HB2 LEU A 25 0.617 19.660 -19.856 1.00 70.03 H new ATOM 0 HB3 LEU A 25 0.822 18.051 -20.521 1.00 70.03 H new ATOM 0 HG LEU A 25 3.168 18.661 -21.153 1.00 0.44 H new ATOM 0 HD11 LEU A 25 4.173 20.646 -20.096 1.00 4.43 H new ATOM 0 HD12 LEU A 25 2.897 21.090 -21.255 1.00 4.43 H new ATOM 0 HD13 LEU A 25 2.568 21.140 -19.507 1.00 4.43 H new ATOM 0 HD21 LEU A 25 4.046 18.517 -18.855 1.00 3.21 H new ATOM 0 HD22 LEU A 25 2.436 18.929 -18.218 1.00 3.21 H new ATOM 0 HD23 LEU A 25 2.679 17.407 -19.109 1.00 3.21 H new