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= -0.0311 X(o=-0.031,f=-0.25) 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 -15.302 13.544 -11.174 1.00 4.31 N ATOM 187 CA ALA A 12 -14.874 12.876 -12.397 1.00 35.12 C ATOM 188 C ALA A 12 -14.400 13.885 -13.437 1.00 20.10 C ATOM 189 O ALA A 12 -13.412 13.654 -14.135 1.00 12.32 O ATOM 190 CB ALA A 12 -16.007 12.029 -12.958 1.00 62.14 C ATOM 0 HA ALA A 12 -14.034 12.225 -12.152 1.00 35.12 H new ATOM 0 HB1 ALA A 12 -15.675 11.535 -13.871 1.00 62.14 H new ATOM 0 HB2 ALA A 12 -16.297 11.277 -12.224 1.00 62.14 H new ATOM 0 HB3 ALA A 12 -16.862 12.667 -13.181 1.00 62.14 H new ATOM 196 N PHE A 13 -15.110 15.004 -13.536 1.00 72.33 N ATOM 197 CA PHE A 13 -14.762 16.048 -14.493 1.00 73.31 C ATOM 198 C PHE A 13 -13.359 16.584 -14.227 1.00 24.32 C ATOM 199 O PHE A 13 -12.447 16.398 -15.033 1.00 40.02 O ATOM 200 CB PHE A 13 -15.778 17.190 -14.425 1.00 40.15 C ATOM 201 CG PHE A 13 -15.790 18.055 -15.653 1.00 44.32 C ATOM 202 CD1 PHE A 13 -16.008 17.502 -16.905 1.00 14.24 C ATOM 203 CD2 PHE A 13 -15.582 19.422 -15.556 1.00 33.22 C ATOM 204 CE1 PHE A 13 -16.019 18.296 -18.036 1.00 3.12 C ATOM 205 CE2 PHE A 13 -15.592 20.221 -16.684 1.00 21.14 C ATOM 206 CZ PHE A 13 -15.812 19.657 -17.925 1.00 45.21 C ATOM 0 H PHE A 13 -15.930 15.211 -12.965 1.00 72.33 H new ATOM 0 HA PHE A 13 -14.782 15.612 -15.492 1.00 73.31 H new ATOM 0 HB2 PHE A 13 -16.773 16.772 -14.275 1.00 40.15 H new ATOM 0 HB3 PHE A 13 -15.558 17.810 -13.556 1.00 40.15 H new ATOM 0 HD1 PHE A 13 -16.171 16.438 -16.998 1.00 14.24 H new ATOM 0 HD2 PHE A 13 -15.410 19.868 -14.588 1.00 33.22 H new ATOM 0 HE1 PHE A 13 -16.189 17.853 -19.006 1.00 3.12 H new ATOM 0 HE2 PHE A 13 -15.428 21.285 -16.595 1.00 21.14 H new ATOM 0 HZ PHE A 13 -15.822 20.279 -18.808 1.00 45.21 H new ATOM 216 N LYS A 14 -13.192 17.251 -13.090 1.00 35.43 N ATOM 217 CA LYS A 14 -11.901 17.814 -12.714 1.00 51.13 C ATOM 218 C LYS A 14 -10.811 16.748 -12.751 1.00 21.13 C ATOM 219 O LYS A 14 -9.666 17.031 -13.103 1.00 73.42 O ATOM 220 CB LYS A 14 -11.978 18.432 -11.316 1.00 52.24 C ATOM 221 CG LYS A 14 -10.737 19.217 -10.929 1.00 50.53 C ATOM 222 CD LYS A 14 -10.376 19.006 -9.469 1.00 32.44 C ATOM 223 CE LYS A 14 -9.005 18.363 -9.321 1.00 14.34 C ATOM 224 NZ LYS A 14 -8.916 17.523 -8.094 1.00 41.42 N ATOM 0 H LYS A 14 -13.936 17.415 -12.412 1.00 35.43 H new ATOM 0 HA LYS A 14 -11.648 18.592 -13.435 1.00 51.13 H new ATOM 0 HB2 LYS A 14 -12.845 19.091 -11.267 1.00 52.24 H new ATOM 0 HB3 LYS A 14 -12.139 17.639 -10.586 1.00 52.24 H new ATOM 0 HG2 LYS A 14 -9.901 18.912 -11.559 1.00 50.53 H new ATOM 0 HG3 LYS A 14 -10.905 20.278 -11.114 1.00 50.53 H new ATOM 0 HD2 LYS A 14 -10.388 19.963 -8.948 1.00 32.44 H new ATOM 0 HD3 LYS A 14 -11.128 18.375 -8.995 1.00 32.44 H new ATOM 0 HE2 LYS A 14 -8.795 17.750 -10.197 1.00 14.34 H new ATOM 0 HE3 LYS A 14 -8.241 19.140 -9.285 1.00 14.34 H new ATOM 0 HZ1 LYS A 14 -7.967 17.103 -8.029 1.00 41.42 H new ATOM 0 HZ2 LYS A 14 -9.091 18.113 -7.256 1.00 41.42 H new ATOM 0 HZ3 LYS A 14 -9.628 16.766 -8.139 1.00 41.42 H new ATOM 238 N GLN A 15 -11.175 15.523 -12.386 1.00 31.13 N ATOM 239 CA GLN A 15 -10.227 14.415 -12.378 1.00 11.10 C ATOM 240 C GLN A 15 -9.665 14.170 -13.774 1.00 71.34 C ATOM 241 O GLN A 15 -8.463 13.964 -13.943 1.00 32.41 O ATOM 242 CB GLN A 15 -10.899 13.144 -11.855 1.00 55.44 C ATOM 243 CG GLN A 15 -11.078 13.127 -10.346 1.00 3.11 C ATOM 244 CD GLN A 15 -10.172 12.122 -9.663 1.00 22.33 C ATOM 245 OE1 GLN A 15 -10.075 10.969 -10.084 1.00 73.23 O ATOM 246 NE2 GLN A 15 -9.501 12.554 -8.601 1.00 53.02 N ATOM 0 H GLN A 15 -12.119 15.273 -12.092 1.00 31.13 H new ATOM 0 HA GLN A 15 -9.403 14.680 -11.716 1.00 11.10 H new ATOM 0 HB2 GLN A 15 -11.875 13.037 -12.329 1.00 55.44 H new ATOM 0 HB3 GLN A 15 -10.304 12.280 -12.152 1.00 55.44 H new ATOM 0 HG2 GLN A 15 -10.876 14.122 -9.949 1.00 3.11 H new ATOM 0 HG3 GLN A 15 -12.116 12.894 -10.110 1.00 3.11 H new ATOM 0 HE21 GLN A 15 -9.611 13.518 -8.286 1.00 53.02 H new ATOM 0 HE22 GLN A 15 -8.876 11.922 -8.101 1.00 53.02 H new ATOM 255 N ARG A 16 -10.542 14.193 -14.772 1.00 54.04 N ATOM 256 CA ARG A 16 -10.134 13.971 -16.154 1.00 43.52 C ATOM 257 C ARG A 16 -9.443 15.208 -16.722 1.00 24.13 C ATOM 258 O ARG A 16 -8.393 15.109 -17.358 1.00 32.44 O ATOM 259 CB ARG A 16 -11.346 13.611 -17.015 1.00 43.14 C ATOM 260 CG ARG A 16 -11.046 13.577 -18.505 1.00 42.21 C ATOM 261 CD ARG A 16 -11.333 14.919 -19.162 1.00 24.53 C ATOM 262 NE ARG A 16 -11.602 14.782 -20.591 1.00 31.04 N ATOM 263 CZ ARG A 16 -12.700 14.218 -21.081 1.00 31.53 C ATOM 264 NH1 ARG A 16 -13.626 13.740 -20.261 1.00 74.02 N ATOM 265 NH2 ARG A 16 -12.873 14.130 -22.393 1.00 54.34 N ATOM 0 H ARG A 16 -11.540 14.363 -14.649 1.00 54.04 H new ATOM 0 HA ARG A 16 -9.427 13.141 -16.169 1.00 43.52 H new ATOM 0 HB2 ARG A 16 -11.723 12.636 -16.707 1.00 43.14 H new ATOM 0 HB3 ARG A 16 -12.141 14.334 -16.829 1.00 43.14 H new ATOM 0 HG2 ARG A 16 -10.001 13.311 -18.661 1.00 42.21 H new ATOM 0 HG3 ARG A 16 -11.647 12.802 -18.981 1.00 42.21 H new ATOM 0 HD2 ARG A 16 -12.189 15.385 -18.675 1.00 24.53 H new ATOM 0 HD3 ARG A 16 -10.482 15.584 -19.015 1.00 24.53 H new ATOM 0 HE ARG A 16 -10.909 15.139 -21.249 1.00 31.04 H new ATOM 0 HH11 ARG A 16 -13.496 13.805 -19.251 1.00 74.02 H new ATOM 0 HH12 ARG A 16 -14.468 13.307 -20.640 1.00 74.02 H new ATOM 0 HH21 ARG A 16 -12.162 14.496 -23.027 1.00 54.34 H new ATOM 0 HH22 ARG A 16 -13.717 13.697 -22.768 1.00 54.34 H new ATOM 279 N VAL A 17 -10.039 16.373 -16.488 1.00 21.34 N ATOM 280 CA VAL A 17 -9.481 17.629 -16.975 1.00 30.44 C ATOM 281 C VAL A 17 -8.017 17.772 -16.573 1.00 53.01 C ATOM 282 O VAL A 17 -7.190 18.238 -17.357 1.00 63.05 O ATOM 283 CB VAL A 17 -10.270 18.838 -16.439 1.00 2.22 C ATOM 284 CG1 VAL A 17 -9.756 20.128 -17.059 1.00 44.42 C ATOM 285 CG2 VAL A 17 -11.757 18.664 -16.706 1.00 13.42 C ATOM 0 H VAL A 17 -10.908 16.473 -15.964 1.00 21.34 H new ATOM 0 HA VAL A 17 -9.556 17.609 -18.062 1.00 30.44 H new ATOM 0 HB VAL A 17 -10.122 18.897 -15.361 1.00 2.22 H new ATOM 0 HG11 VAL A 17 -10.325 20.971 -16.668 1.00 44.42 H new ATOM 0 HG12 VAL A 17 -8.702 20.256 -16.812 1.00 44.42 H new ATOM 0 HG13 VAL A 17 -9.872 20.083 -18.142 1.00 44.42 H new ATOM 0 HG21 VAL A 17 -12.299 19.527 -16.321 1.00 13.42 H new ATOM 0 HG22 VAL A 17 -11.926 18.579 -17.779 1.00 13.42 H new ATOM 0 HG23 VAL A 17 -12.113 17.761 -16.210 1.00 13.42 H new ATOM 295 N LEU A 18 -7.704 17.368 -15.347 1.00 3.40 N ATOM 296 CA LEU A 18 -6.338 17.451 -14.840 1.00 73.01 C ATOM 297 C LEU A 18 -5.359 16.785 -15.802 1.00 12.41 C ATOM 298 O LEU A 18 -4.275 17.308 -16.062 1.00 31.11 O ATOM 299 CB LEU A 18 -6.244 16.793 -13.462 1.00 52.23 C ATOM 300 CG LEU A 18 -4.861 16.794 -12.811 1.00 64.12 C ATOM 301 CD1 LEU A 18 -4.804 17.808 -11.679 1.00 30.51 C ATOM 302 CD2 LEU A 18 -4.510 15.403 -12.303 1.00 2.23 C ATOM 0 H LEU A 18 -8.377 16.980 -14.686 1.00 3.40 H new ATOM 0 HA LEU A 18 -6.072 18.504 -14.752 1.00 73.01 H new ATOM 0 HB2 LEU A 18 -6.939 17.299 -12.792 1.00 52.23 H new ATOM 0 HB3 LEU A 18 -6.581 15.760 -13.551 1.00 52.23 H new ATOM 0 HG LEU A 18 -4.126 17.080 -13.564 1.00 64.12 H new ATOM 0 HD11 LEU A 18 -3.812 17.794 -11.228 1.00 30.51 H new ATOM 0 HD12 LEU A 18 -5.010 18.804 -12.072 1.00 30.51 H new ATOM 0 HD13 LEU A 18 -5.549 17.554 -10.925 1.00 30.51 H new ATOM 0 HD21 LEU A 18 -3.522 15.422 -11.843 1.00 2.23 H new ATOM 0 HD22 LEU A 18 -5.248 15.088 -11.565 1.00 2.23 H new ATOM 0 HD23 LEU A 18 -4.508 14.701 -13.137 1.00 2.23 H new ATOM 314 N LYS A 19 -5.749 15.630 -16.329 1.00 72.04 N ATOM 315 CA LYS A 19 -4.909 14.893 -17.266 1.00 4.42 C ATOM 316 C LYS A 19 -5.092 15.414 -18.688 1.00 11.34 C ATOM 317 O LYS A 19 -4.146 15.444 -19.475 1.00 0.13 O ATOM 318 CB LYS A 19 -5.237 13.400 -17.212 1.00 74.31 C ATOM 319 CG LYS A 19 -4.985 12.770 -15.853 1.00 63.23 C ATOM 320 CD LYS A 19 -3.806 11.811 -15.893 1.00 53.34 C ATOM 321 CE LYS A 19 -4.210 10.454 -16.449 1.00 52.44 C ATOM 322 NZ LYS A 19 -4.200 9.399 -15.399 1.00 2.12 N ATOM 0 H LYS A 19 -6.643 15.183 -16.123 1.00 72.04 H new ATOM 0 HA LYS A 19 -3.869 15.041 -16.975 1.00 4.42 H new ATOM 0 HB2 LYS A 19 -6.284 13.257 -17.481 1.00 74.31 H new ATOM 0 HB3 LYS A 19 -4.641 12.878 -17.961 1.00 74.31 H new ATOM 0 HG2 LYS A 19 -4.794 13.552 -15.118 1.00 63.23 H new ATOM 0 HG3 LYS A 19 -5.878 12.237 -15.527 1.00 63.23 H new ATOM 0 HD2 LYS A 19 -3.011 12.235 -16.507 1.00 53.34 H new ATOM 0 HD3 LYS A 19 -3.401 11.688 -14.888 1.00 53.34 H new ATOM 0 HE2 LYS A 19 -5.206 10.522 -16.885 1.00 52.44 H new ATOM 0 HE3 LYS A 19 -3.529 10.173 -17.252 1.00 52.44 H new ATOM 0 HZ1 LYS A 19 -4.481 8.490 -15.818 1.00 2.12 H new ATOM 0 HZ2 LYS A 19 -3.243 9.316 -15.000 1.00 2.12 H new ATOM 0 HZ3 LYS A 19 -4.869 9.654 -14.644 1.00 2.12 H new ATOM 336 N ARG A 20 -6.314 15.825 -19.009 1.00 55.03 N ATOM 337 CA ARG A 20 -6.621 16.345 -20.336 1.00 52.13 C ATOM 338 C ARG A 20 -5.661 17.469 -20.715 1.00 63.43 C ATOM 339 O ARG A 20 -5.151 17.513 -21.836 1.00 31.31 O ATOM 340 CB ARG A 20 -8.063 16.854 -20.387 1.00 71.54 C ATOM 341 CG ARG A 20 -8.426 17.525 -21.702 1.00 1.12 C ATOM 342 CD ARG A 20 -8.308 16.561 -22.871 1.00 63.54 C ATOM 343 NE ARG A 20 -8.737 17.169 -24.128 1.00 23.21 N ATOM 344 CZ ARG A 20 -8.652 16.560 -25.306 1.00 12.14 C ATOM 345 NH1 ARG A 20 -8.158 15.333 -25.387 1.00 64.42 N ATOM 346 NH2 ARG A 20 -9.063 17.179 -26.405 1.00 15.12 N ATOM 0 H ARG A 20 -7.108 15.808 -18.369 1.00 55.03 H new ATOM 0 HA ARG A 20 -6.504 15.532 -21.053 1.00 52.13 H new ATOM 0 HB2 ARG A 20 -8.741 16.018 -20.216 1.00 71.54 H new ATOM 0 HB3 ARG A 20 -8.219 17.562 -19.573 1.00 71.54 H new ATOM 0 HG2 ARG A 20 -9.445 17.908 -21.647 1.00 1.12 H new ATOM 0 HG3 ARG A 20 -7.772 18.381 -21.868 1.00 1.12 H new ATOM 0 HD2 ARG A 20 -7.274 16.228 -22.964 1.00 63.54 H new ATOM 0 HD3 ARG A 20 -8.911 15.675 -22.672 1.00 63.54 H new ATOM 0 HE ARG A 20 -9.123 18.113 -24.100 1.00 23.21 H new ATOM 0 HH11 ARG A 20 -7.842 14.854 -24.544 1.00 64.42 H new ATOM 0 HH12 ARG A 20 -8.094 14.868 -26.292 1.00 64.42 H new ATOM 0 HH21 ARG A 20 -9.445 18.123 -26.346 1.00 15.12 H new ATOM 0 HH22 ARG A 20 -8.997 16.711 -27.309 1.00 15.12 H new ATOM 360 N LEU A 21 -5.418 18.375 -19.775 1.00 33.12 N ATOM 361 CA LEU A 21 -4.519 19.499 -20.010 1.00 11.53 C ATOM 362 C LEU A 21 -3.156 19.015 -20.493 1.00 51.15 C ATOM 363 O LEU A 21 -2.497 19.680 -21.294 1.00 10.12 O ATOM 364 CB LEU A 21 -4.356 20.323 -18.731 1.00 10.10 C ATOM 365 CG LEU A 21 -3.804 21.738 -18.910 1.00 24.33 C ATOM 366 CD1 LEU A 21 -4.500 22.706 -17.966 1.00 21.21 C ATOM 367 CD2 LEU A 21 -2.299 21.756 -18.681 1.00 33.33 C ATOM 0 H LEU A 21 -5.831 18.353 -18.843 1.00 33.12 H new ATOM 0 HA LEU A 21 -4.957 20.126 -20.786 1.00 11.53 H new ATOM 0 HB2 LEU A 21 -5.327 20.393 -18.241 1.00 10.10 H new ATOM 0 HB3 LEU A 21 -3.696 19.780 -18.054 1.00 10.10 H new ATOM 0 HG LEU A 21 -4.000 22.057 -19.934 1.00 24.33 H new ATOM 0 HD11 LEU A 21 -4.094 23.708 -18.108 1.00 21.21 H new ATOM 0 HD12 LEU A 21 -5.569 22.715 -18.177 1.00 21.21 H new ATOM 0 HD13 LEU A 21 -4.336 22.391 -16.936 1.00 21.21 H new ATOM 0 HD21 LEU A 21 -1.923 22.771 -18.812 1.00 33.33 H new ATOM 0 HD22 LEU A 21 -2.081 21.417 -17.668 1.00 33.33 H new ATOM 0 HD23 LEU A 21 -1.814 21.094 -19.398 1.00 33.33 H new ATOM 379 N LEU A 22 -2.740 17.852 -20.005 1.00 2.13 N ATOM 380 CA LEU A 22 -1.456 17.276 -20.389 1.00 4.42 C ATOM 381 C LEU A 22 -1.534 16.648 -21.777 1.00 2.15 C ATOM 382 O LEU A 22 -0.775 17.009 -22.676 1.00 23.45 O ATOM 383 CB LEU A 22 -1.018 16.227 -19.365 1.00 52.13 C ATOM 384 CG LEU A 22 -0.374 16.764 -18.087 1.00 1.32 C ATOM 385 CD1 LEU A 22 -1.440 17.221 -17.103 1.00 50.43 C ATOM 386 CD2 LEU A 22 0.519 15.707 -17.455 1.00 22.33 C ATOM 0 H LEU A 22 -3.273 17.289 -19.342 1.00 2.13 H new ATOM 0 HA LEU A 22 -0.719 18.079 -20.415 1.00 4.42 H new ATOM 0 HB2 LEU A 22 -1.889 15.634 -19.087 1.00 52.13 H new ATOM 0 HB3 LEU A 22 -0.312 15.551 -19.847 1.00 52.13 H new ATOM 0 HG LEU A 22 0.243 17.624 -18.348 1.00 1.32 H new ATOM 0 HD11 LEU A 22 -0.963 17.600 -16.199 1.00 50.43 H new ATOM 0 HD12 LEU A 22 -2.039 18.011 -17.556 1.00 50.43 H new ATOM 0 HD13 LEU A 22 -2.084 16.380 -16.847 1.00 50.43 H new ATOM 0 HD21 LEU A 22 0.969 16.107 -16.546 1.00 22.33 H new ATOM 0 HD22 LEU A 22 -0.076 14.828 -17.209 1.00 22.33 H new ATOM 0 HD23 LEU A 22 1.305 15.428 -18.157 1.00 22.33 H new ATOM 398 N ALA A 23 -2.458 15.708 -21.944 1.00 13.14 N ATOM 399 CA ALA A 23 -2.639 15.033 -23.223 1.00 23.13 C ATOM 400 C ALA A 23 -2.750 16.039 -24.364 1.00 21.45 C ATOM 401 O ALA A 23 -2.209 15.823 -25.448 1.00 12.42 O ATOM 402 CB ALA A 23 -3.871 14.142 -23.180 1.00 34.01 C ATOM 0 H ALA A 23 -3.093 15.396 -21.209 1.00 13.14 H new ATOM 0 HA ALA A 23 -1.762 14.412 -23.405 1.00 23.13 H new ATOM 0 HB1 ALA A 23 -3.994 13.644 -24.142 1.00 34.01 H new ATOM 0 HB2 ALA A 23 -3.752 13.393 -22.397 1.00 34.01 H new ATOM 0 HB3 ALA A 23 -4.752 14.749 -22.971 1.00 34.01 H new ATOM 408 N MET A 24 -3.455 17.137 -24.112 1.00 21.34 N ATOM 409 CA MET A 24 -3.636 18.176 -25.119 1.00 31.24 C ATOM 410 C MET A 24 -2.386 19.042 -25.237 1.00 13.34 C ATOM 411 O MET A 24 -1.987 19.427 -26.336 1.00 51.44 O ATOM 412 CB MET A 24 -4.844 19.048 -24.771 1.00 73.40 C ATOM 413 CG MET A 24 -5.064 20.196 -25.742 1.00 13.30 C ATOM 414 SD MET A 24 -6.651 20.092 -26.593 1.00 5.20 S ATOM 415 CE MET A 24 -6.170 19.260 -28.104 1.00 41.15 C ATOM 0 H MET A 24 -3.910 17.330 -23.220 1.00 21.34 H new ATOM 0 HA MET A 24 -3.812 17.690 -26.079 1.00 31.24 H new ATOM 0 HB2 MET A 24 -5.738 18.425 -24.750 1.00 73.40 H new ATOM 0 HB3 MET A 24 -4.713 19.452 -23.767 1.00 73.40 H new ATOM 0 HG2 MET A 24 -5.008 21.140 -25.201 1.00 13.30 H new ATOM 0 HG3 MET A 24 -4.261 20.202 -26.479 1.00 13.30 H new ATOM 0 HE1 MET A 24 -7.046 19.122 -28.738 1.00 41.15 H new ATOM 0 HE2 MET A 24 -5.431 19.863 -28.632 1.00 41.15 H new ATOM 0 HE3 MET A 24 -5.740 18.288 -27.863 1.00 41.15 H new ATOM 425 N LEU A 25 -1.773 19.346 -24.098 1.00 42.01 N ATOM 426 CA LEU A 25 -0.568 20.168 -24.074 1.00 23.20 C ATOM 427 C LEU A 25 0.490 19.611 -25.021 1.00 62.03 C ATOM 428 O LEU A 25 0.982 20.317 -25.902 1.00 73.54 O ATOM 429 CB LEU A 25 -0.007 20.244 -22.653 1.00 22.42 C ATOM 430 CG LEU A 25 1.430 20.750 -22.525 1.00 24.44 C ATOM 431 CD1 LEU A 25 1.530 22.196 -22.983 1.00 10.21 C ATOM 432 CD2 LEU A 25 1.920 20.608 -21.091 1.00 31.42 C ATOM 0 H LEU A 25 -2.090 19.036 -23.180 1.00 42.01 H new ATOM 0 HA LEU A 25 -0.835 21.171 -24.407 1.00 23.20 H new ATOM 0 HB2 LEU A 25 -0.654 20.893 -22.063 1.00 22.42 H new ATOM 0 HB3 LEU A 25 -0.062 19.250 -22.208 1.00 22.42 H new ATOM 0 HG LEU A 25 2.067 20.142 -23.168 1.00 24.44 H new ATOM 0 HD11 LEU A 25 2.560 22.538 -22.885 1.00 10.21 H new ATOM 0 HD12 LEU A 25 1.221 22.270 -24.026 1.00 10.21 H new ATOM 0 HD13 LEU A 25 0.880 22.818 -22.368 1.00 10.21 H new ATOM 0 HD21 LEU A 25 2.945 20.973 -21.019 1.00 31.42 H new ATOM 0 HD22 LEU A 25 1.280 21.190 -20.428 1.00 31.42 H new ATOM 0 HD23 LEU A 25 1.887 19.559 -20.797 1.00 31.42 H new