USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=2 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+ 162:sc= -0.0321 (180deg=-0.268) 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 176:sc= 0 (180deg=-0.0244) USER MOD ----------------------------------------------------------------- ATOM 186 N ALA A 12 -15.590 13.631 -10.602 1.00 23.12 N ATOM 187 CA ALA A 12 -15.193 12.782 -11.718 1.00 43.34 C ATOM 188 C ALA A 12 -14.597 13.610 -12.852 1.00 62.22 C ATOM 189 O ALA A 12 -13.595 13.224 -13.455 1.00 51.45 O ATOM 190 CB ALA A 12 -16.383 11.978 -12.219 1.00 30.51 C ATOM 0 HA ALA A 12 -14.426 12.093 -11.364 1.00 43.34 H new ATOM 0 HB1 ALA A 12 -16.072 11.348 -13.053 1.00 30.51 H new ATOM 0 HB2 ALA A 12 -16.764 11.351 -11.413 1.00 30.51 H new ATOM 0 HB3 ALA A 12 -17.168 12.658 -12.551 1.00 30.51 H new ATOM 196 N PHE A 13 -15.219 14.749 -13.138 1.00 34.42 N ATOM 197 CA PHE A 13 -14.751 15.630 -14.201 1.00 12.11 C ATOM 198 C PHE A 13 -13.298 16.035 -13.971 1.00 70.03 C ATOM 199 O PHE A 13 -12.420 15.726 -14.778 1.00 13.24 O ATOM 200 CB PHE A 13 -15.633 16.878 -14.283 1.00 71.34 C ATOM 201 CG PHE A 13 -15.541 17.591 -15.602 1.00 3.11 C ATOM 202 CD1 PHE A 13 -16.328 17.200 -16.673 1.00 14.53 C ATOM 203 CD2 PHE A 13 -14.666 18.652 -15.771 1.00 5.03 C ATOM 204 CE1 PHE A 13 -16.246 17.855 -17.887 1.00 50.04 C ATOM 205 CE2 PHE A 13 -14.579 19.311 -16.983 1.00 32.43 C ATOM 206 CZ PHE A 13 -15.369 18.911 -18.043 1.00 34.13 C ATOM 0 H PHE A 13 -16.049 15.083 -12.648 1.00 34.42 H new ATOM 0 HA PHE A 13 -14.814 15.086 -15.144 1.00 12.11 H new ATOM 0 HB2 PHE A 13 -16.670 16.593 -14.105 1.00 71.34 H new ATOM 0 HB3 PHE A 13 -15.350 17.566 -13.486 1.00 71.34 H new ATOM 0 HD1 PHE A 13 -17.014 16.374 -16.558 1.00 14.53 H new ATOM 0 HD2 PHE A 13 -14.045 18.968 -14.946 1.00 5.03 H new ATOM 0 HE1 PHE A 13 -16.867 17.542 -18.713 1.00 50.04 H new ATOM 0 HE2 PHE A 13 -13.894 20.138 -17.101 1.00 32.43 H new ATOM 0 HZ PHE A 13 -15.301 19.423 -18.992 1.00 34.13 H new ATOM 216 N LYS A 14 -13.051 16.729 -12.866 1.00 13.14 N ATOM 217 CA LYS A 14 -11.706 17.177 -12.527 1.00 44.01 C ATOM 218 C LYS A 14 -10.756 15.991 -12.392 1.00 5.43 C ATOM 219 O LYS A 14 -9.566 16.102 -12.686 1.00 4.24 O ATOM 220 CB LYS A 14 -11.726 17.980 -11.224 1.00 64.52 C ATOM 221 CG LYS A 14 -10.393 18.625 -10.887 1.00 22.02 C ATOM 222 CD LYS A 14 -10.377 19.163 -9.466 1.00 34.22 C ATOM 223 CE LYS A 14 -10.216 18.044 -8.448 1.00 41.11 C ATOM 224 NZ LYS A 14 -8.866 17.420 -8.520 1.00 22.24 N ATOM 0 H LYS A 14 -13.766 16.994 -12.189 1.00 13.14 H new ATOM 0 HA LYS A 14 -11.349 17.816 -13.334 1.00 44.01 H new ATOM 0 HB2 LYS A 14 -12.488 18.756 -11.297 1.00 64.52 H new ATOM 0 HB3 LYS A 14 -12.019 17.322 -10.406 1.00 64.52 H new ATOM 0 HG2 LYS A 14 -9.593 17.895 -11.009 1.00 22.02 H new ATOM 0 HG3 LYS A 14 -10.193 19.437 -11.587 1.00 22.02 H new ATOM 0 HD2 LYS A 14 -9.561 19.877 -9.355 1.00 34.22 H new ATOM 0 HD3 LYS A 14 -11.303 19.704 -9.270 1.00 34.22 H new ATOM 0 HE2 LYS A 14 -10.381 18.438 -7.445 1.00 41.11 H new ATOM 0 HE3 LYS A 14 -10.978 17.283 -8.621 1.00 41.11 H new ATOM 0 HZ1 LYS A 14 -8.680 16.892 -7.643 1.00 22.24 H new ATOM 0 HZ2 LYS A 14 -8.827 16.770 -9.331 1.00 22.24 H new ATOM 0 HZ3 LYS A 14 -8.146 18.162 -8.636 1.00 22.24 H new ATOM 238 N GLN A 15 -11.290 14.859 -11.947 1.00 24.34 N ATOM 239 CA GLN A 15 -10.488 13.653 -11.774 1.00 31.13 C ATOM 240 C GLN A 15 -9.874 13.213 -13.098 1.00 43.14 C ATOM 241 O GLN A 15 -8.697 12.858 -13.160 1.00 65.12 O ATOM 242 CB GLN A 15 -11.344 12.525 -11.195 1.00 70.34 C ATOM 243 CG GLN A 15 -11.547 12.624 -9.692 1.00 50.41 C ATOM 244 CD GLN A 15 -10.963 11.442 -8.945 1.00 33.33 C ATOM 245 OE1 GLN A 15 -9.753 11.363 -8.732 1.00 60.35 O ATOM 246 NE2 GLN A 15 -11.823 10.514 -8.541 1.00 21.34 N ATOM 0 H GLN A 15 -12.274 14.751 -11.700 1.00 24.34 H new ATOM 0 HA GLN A 15 -9.680 13.881 -11.078 1.00 31.13 H new ATOM 0 HB2 GLN A 15 -12.317 12.531 -11.686 1.00 70.34 H new ATOM 0 HB3 GLN A 15 -10.875 11.569 -11.428 1.00 70.34 H new ATOM 0 HG2 GLN A 15 -11.087 13.543 -9.327 1.00 50.41 H new ATOM 0 HG3 GLN A 15 -12.613 12.694 -9.477 1.00 50.41 H new ATOM 0 HE21 GLN A 15 -12.818 10.620 -8.739 1.00 21.34 H new ATOM 0 HE22 GLN A 15 -11.489 9.695 -8.033 1.00 21.34 H new ATOM 255 N ARG A 16 -10.678 13.239 -14.156 1.00 13.02 N ATOM 256 CA ARG A 16 -10.214 12.841 -15.479 1.00 42.33 C ATOM 257 C ARG A 16 -9.305 13.909 -16.080 1.00 5.40 C ATOM 258 O ARG A 16 -8.236 13.604 -16.610 1.00 32.21 O ATOM 259 CB ARG A 16 -11.404 12.589 -16.407 1.00 12.54 C ATOM 260 CG ARG A 16 -11.502 11.154 -16.896 1.00 20.21 C ATOM 261 CD ARG A 16 -12.020 10.228 -15.806 1.00 65.12 C ATOM 262 NE ARG A 16 -12.665 9.040 -16.358 1.00 55.24 N ATOM 263 CZ ARG A 16 -11.998 8.000 -16.845 1.00 31.32 C ATOM 264 NH1 ARG A 16 -10.672 8.000 -16.847 1.00 13.52 N ATOM 265 NH2 ARG A 16 -12.657 6.955 -17.330 1.00 52.31 N ATOM 0 H ARG A 16 -11.654 13.532 -14.122 1.00 13.02 H new ATOM 0 HA ARG A 16 -9.643 11.919 -15.373 1.00 42.33 H new ATOM 0 HB2 ARG A 16 -12.324 12.849 -15.883 1.00 12.54 H new ATOM 0 HB3 ARG A 16 -11.329 13.253 -17.268 1.00 12.54 H new ATOM 0 HG2 ARG A 16 -12.165 11.107 -17.760 1.00 20.21 H new ATOM 0 HG3 ARG A 16 -10.521 10.814 -17.228 1.00 20.21 H new ATOM 0 HD2 ARG A 16 -11.193 9.926 -15.164 1.00 65.12 H new ATOM 0 HD3 ARG A 16 -12.730 10.768 -15.179 1.00 65.12 H new ATOM 0 HE ARG A 16 -13.684 9.007 -16.370 1.00 55.24 H new ATOM 0 HH11 ARG A 16 -10.161 8.800 -16.474 1.00 13.52 H new ATOM 0 HH12 ARG A 16 -10.163 7.200 -17.222 1.00 13.52 H new ATOM 0 HH21 ARG A 16 -13.677 6.950 -17.329 1.00 52.31 H new ATOM 0 HH22 ARG A 16 -12.143 6.157 -17.704 1.00 52.31 H new ATOM 279 N VAL A 17 -9.736 15.164 -15.994 1.00 33.42 N ATOM 280 CA VAL A 17 -8.961 16.277 -16.528 1.00 15.30 C ATOM 281 C VAL A 17 -7.527 16.246 -16.012 1.00 52.22 C ATOM 282 O VAL A 17 -6.580 16.480 -16.764 1.00 51.32 O ATOM 283 CB VAL A 17 -9.598 17.631 -16.161 1.00 71.02 C ATOM 284 CG1 VAL A 17 -8.851 18.772 -16.834 1.00 51.40 C ATOM 285 CG2 VAL A 17 -11.070 17.648 -16.543 1.00 74.24 C ATOM 0 H VAL A 17 -10.618 15.435 -15.559 1.00 33.42 H new ATOM 0 HA VAL A 17 -8.956 16.168 -17.613 1.00 15.30 H new ATOM 0 HB VAL A 17 -9.525 17.767 -15.082 1.00 71.02 H new ATOM 0 HG11 VAL A 17 -9.315 19.720 -16.563 1.00 51.40 H new ATOM 0 HG12 VAL A 17 -7.812 18.770 -16.506 1.00 51.40 H new ATOM 0 HG13 VAL A 17 -8.890 18.645 -17.916 1.00 51.40 H new ATOM 0 HG21 VAL A 17 -11.504 18.612 -16.277 1.00 74.24 H new ATOM 0 HG22 VAL A 17 -11.169 17.490 -17.617 1.00 74.24 H new ATOM 0 HG23 VAL A 17 -11.593 16.855 -16.010 1.00 74.24 H new ATOM 295 N LEU A 18 -7.373 15.955 -14.725 1.00 54.42 N ATOM 296 CA LEU A 18 -6.053 15.893 -14.107 1.00 74.34 C ATOM 297 C LEU A 18 -5.127 14.972 -14.895 1.00 23.01 C ATOM 298 O LEU A 18 -3.970 15.307 -15.149 1.00 43.35 O ATOM 299 CB LEU A 18 -6.168 15.405 -12.662 1.00 43.00 C ATOM 300 CG LEU A 18 -4.854 15.280 -11.890 1.00 22.11 C ATOM 301 CD1 LEU A 18 -5.025 15.772 -10.461 1.00 52.43 C ATOM 302 CD2 LEU A 18 -4.362 13.840 -11.904 1.00 42.03 C ATOM 0 H LEU A 18 -8.146 15.758 -14.089 1.00 54.42 H new ATOM 0 HA LEU A 18 -5.628 16.897 -14.112 1.00 74.34 H new ATOM 0 HB2 LEU A 18 -6.821 16.088 -12.120 1.00 43.00 H new ATOM 0 HB3 LEU A 18 -6.658 14.431 -12.666 1.00 43.00 H new ATOM 0 HG LEU A 18 -4.107 15.904 -12.380 1.00 22.11 H new ATOM 0 HD11 LEU A 18 -4.080 15.675 -9.927 1.00 52.43 H new ATOM 0 HD12 LEU A 18 -5.331 16.818 -10.471 1.00 52.43 H new ATOM 0 HD13 LEU A 18 -5.787 15.176 -9.960 1.00 52.43 H new ATOM 0 HD21 LEU A 18 -3.426 13.770 -11.350 1.00 42.03 H new ATOM 0 HD22 LEU A 18 -5.108 13.196 -11.439 1.00 42.03 H new ATOM 0 HD23 LEU A 18 -4.199 13.521 -12.934 1.00 42.03 H new ATOM 314 N LYS A 19 -5.643 13.810 -15.280 1.00 54.14 N ATOM 315 CA LYS A 19 -4.865 12.841 -16.043 1.00 3.25 C ATOM 316 C LYS A 19 -4.796 13.236 -17.514 1.00 63.44 C ATOM 317 O LYS A 19 -3.777 13.030 -18.174 1.00 41.44 O ATOM 318 CB LYS A 19 -5.476 11.445 -15.906 1.00 25.40 C ATOM 319 CG LYS A 19 -4.562 10.446 -15.216 1.00 14.34 C ATOM 320 CD LYS A 19 -5.347 9.493 -14.330 1.00 61.31 C ATOM 321 CE LYS A 19 -5.258 9.892 -12.865 1.00 71.11 C ATOM 322 NZ LYS A 19 -5.137 8.705 -11.973 1.00 44.54 N ATOM 0 H LYS A 19 -6.598 13.516 -15.076 1.00 54.14 H new ATOM 0 HA LYS A 19 -3.852 12.828 -15.641 1.00 3.25 H new ATOM 0 HB2 LYS A 19 -6.408 11.519 -15.346 1.00 25.40 H new ATOM 0 HB3 LYS A 19 -5.729 11.069 -16.897 1.00 25.40 H new ATOM 0 HG2 LYS A 19 -4.011 9.878 -15.965 1.00 14.34 H new ATOM 0 HG3 LYS A 19 -3.825 10.980 -14.615 1.00 14.34 H new ATOM 0 HD2 LYS A 19 -6.391 9.481 -14.642 1.00 61.31 H new ATOM 0 HD3 LYS A 19 -4.965 8.480 -14.456 1.00 61.31 H new ATOM 0 HE2 LYS A 19 -4.398 10.546 -12.718 1.00 71.11 H new ATOM 0 HE3 LYS A 19 -6.144 10.464 -12.590 1.00 71.11 H new ATOM 0 HZ1 LYS A 19 -5.079 9.019 -10.983 1.00 44.54 H new ATOM 0 HZ2 LYS A 19 -5.970 8.094 -12.094 1.00 44.54 H new ATOM 0 HZ3 LYS A 19 -4.278 8.173 -12.218 1.00 44.54 H new ATOM 336 N ARG A 20 -5.885 13.804 -18.022 1.00 23.41 N ATOM 337 CA ARG A 20 -5.947 14.227 -19.416 1.00 22.14 C ATOM 338 C ARG A 20 -4.772 15.137 -19.760 1.00 43.32 C ATOM 339 O ARG A 20 -4.140 14.985 -20.807 1.00 32.43 O ATOM 340 CB ARG A 20 -7.265 14.951 -19.692 1.00 54.45 C ATOM 341 CG ARG A 20 -8.132 14.262 -20.734 1.00 12.15 C ATOM 342 CD ARG A 20 -9.043 15.251 -21.444 1.00 1.54 C ATOM 343 NE ARG A 20 -9.212 14.923 -22.857 1.00 0.05 N ATOM 344 CZ ARG A 20 -8.329 15.242 -23.796 1.00 23.10 C ATOM 345 NH1 ARG A 20 -7.220 15.894 -23.474 1.00 62.32 N ATOM 346 NH2 ARG A 20 -8.553 14.908 -25.060 1.00 54.24 N ATOM 0 H ARG A 20 -6.736 13.982 -17.489 1.00 23.41 H new ATOM 0 HA ARG A 20 -5.891 13.337 -20.043 1.00 22.14 H new ATOM 0 HB2 ARG A 20 -7.826 15.033 -18.761 1.00 54.45 H new ATOM 0 HB3 ARG A 20 -7.049 15.966 -20.025 1.00 54.45 H new ATOM 0 HG2 ARG A 20 -7.496 13.762 -21.465 1.00 12.15 H new ATOM 0 HG3 ARG A 20 -8.734 13.490 -20.255 1.00 12.15 H new ATOM 0 HD2 ARG A 20 -10.017 15.262 -20.955 1.00 1.54 H new ATOM 0 HD3 ARG A 20 -8.629 16.255 -21.352 1.00 1.54 H new ATOM 0 HE ARG A 20 -10.055 14.421 -23.138 1.00 0.05 H new ATOM 0 HH11 ARG A 20 -7.044 16.152 -22.503 1.00 62.32 H new ATOM 0 HH12 ARG A 20 -6.543 16.138 -24.197 1.00 62.32 H new ATOM 0 HH21 ARG A 20 -9.404 14.406 -25.312 1.00 54.24 H new ATOM 0 HH22 ARG A 20 -7.874 15.154 -25.780 1.00 54.24 H new ATOM 360 N LEU A 21 -4.484 16.084 -18.874 1.00 11.20 N ATOM 361 CA LEU A 21 -3.385 17.020 -19.084 1.00 11.21 C ATOM 362 C LEU A 21 -2.079 16.277 -19.346 1.00 73.33 C ATOM 363 O LEU A 21 -1.228 16.743 -20.105 1.00 11.44 O ATOM 364 CB LEU A 21 -3.229 17.935 -17.868 1.00 1.01 C ATOM 365 CG LEU A 21 -2.220 19.075 -18.011 1.00 23.13 C ATOM 366 CD1 LEU A 21 -2.786 20.182 -18.886 1.00 45.13 C ATOM 367 CD2 LEU A 21 -1.833 19.619 -16.643 1.00 63.13 C ATOM 0 H LEU A 21 -4.996 16.224 -18.003 1.00 11.20 H new ATOM 0 HA LEU A 21 -3.619 17.626 -19.960 1.00 11.21 H new ATOM 0 HB2 LEU A 21 -4.203 18.366 -17.635 1.00 1.01 H new ATOM 0 HB3 LEU A 21 -2.938 17.324 -17.014 1.00 1.01 H new ATOM 0 HG LEU A 21 -1.323 18.683 -18.491 1.00 23.13 H new ATOM 0 HD11 LEU A 21 -2.054 20.985 -18.976 1.00 45.13 H new ATOM 0 HD12 LEU A 21 -3.012 19.784 -19.875 1.00 45.13 H new ATOM 0 HD13 LEU A 21 -3.698 20.572 -18.435 1.00 45.13 H new ATOM 0 HD21 LEU A 21 -1.114 20.430 -16.764 1.00 63.13 H new ATOM 0 HD22 LEU A 21 -2.722 19.995 -16.136 1.00 63.13 H new ATOM 0 HD23 LEU A 21 -1.385 18.823 -16.048 1.00 63.13 H new ATOM 379 N LEU A 22 -1.928 15.117 -18.716 1.00 72.14 N ATOM 380 CA LEU A 22 -0.727 14.307 -18.883 1.00 64.42 C ATOM 381 C LEU A 22 -0.754 13.559 -20.213 1.00 10.43 C ATOM 382 O LEU A 22 0.150 13.702 -21.035 1.00 42.31 O ATOM 383 CB LEU A 22 -0.594 13.312 -17.729 1.00 32.23 C ATOM 384 CG LEU A 22 -0.016 13.868 -16.427 1.00 21.41 C ATOM 385 CD1 LEU A 22 -0.578 13.117 -15.230 1.00 22.33 C ATOM 386 CD2 LEU A 22 1.504 13.790 -16.442 1.00 72.33 C ATOM 0 H LEU A 22 -2.622 14.717 -18.085 1.00 72.14 H new ATOM 0 HA LEU A 22 0.134 14.975 -18.880 1.00 64.42 H new ATOM 0 HB2 LEU A 22 -1.580 12.897 -17.518 1.00 32.23 H new ATOM 0 HB3 LEU A 22 0.035 12.486 -18.059 1.00 32.23 H new ATOM 0 HG LEU A 22 -0.305 14.915 -16.342 1.00 21.41 H new ATOM 0 HD11 LEU A 22 -0.155 13.526 -14.312 1.00 22.33 H new ATOM 0 HD12 LEU A 22 -1.662 13.224 -15.210 1.00 22.33 H new ATOM 0 HD13 LEU A 22 -0.319 12.061 -15.309 1.00 22.33 H new ATOM 0 HD21 LEU A 22 1.898 14.190 -15.508 1.00 72.33 H new ATOM 0 HD22 LEU A 22 1.814 12.751 -16.551 1.00 72.33 H new ATOM 0 HD23 LEU A 22 1.890 14.373 -17.278 1.00 72.33 H new ATOM 398 N ALA A 23 -1.799 12.764 -20.417 1.00 22.30 N ATOM 399 CA ALA A 23 -1.946 11.998 -21.648 1.00 73.52 C ATOM 400 C ALA A 23 -1.780 12.890 -22.873 1.00 53.14 C ATOM 401 O ALA A 23 -1.170 12.491 -23.865 1.00 52.50 O ATOM 402 CB ALA A 23 -3.300 11.303 -21.678 1.00 64.34 C ATOM 0 H ALA A 23 -2.556 12.634 -19.746 1.00 22.30 H new ATOM 0 HA ALA A 23 -1.161 11.242 -21.673 1.00 73.52 H new ATOM 0 HB1 ALA A 23 -3.397 10.734 -22.603 1.00 64.34 H new ATOM 0 HB2 ALA A 23 -3.381 10.627 -20.827 1.00 64.34 H new ATOM 0 HB3 ALA A 23 -4.093 12.049 -21.626 1.00 64.34 H new ATOM 408 N MET A 24 -2.328 14.099 -22.798 1.00 22.31 N ATOM 409 CA MET A 24 -2.239 15.048 -23.902 1.00 32.43 C ATOM 410 C MET A 24 -0.852 15.679 -23.966 1.00 60.42 C ATOM 411 O MET A 24 -0.281 15.838 -25.046 1.00 0.00 O ATOM 412 CB MET A 24 -3.302 16.138 -23.751 1.00 43.13 C ATOM 413 CG MET A 24 -3.608 16.871 -25.047 1.00 73.45 C ATOM 414 SD MET A 24 -3.852 18.641 -24.804 1.00 62.42 S ATOM 415 CE MET A 24 -5.417 18.650 -23.933 1.00 41.53 C ATOM 0 H MET A 24 -2.838 14.444 -21.985 1.00 22.31 H new ATOM 0 HA MET A 24 -2.414 14.505 -24.831 1.00 32.43 H new ATOM 0 HB2 MET A 24 -4.220 15.689 -23.371 1.00 43.13 H new ATOM 0 HB3 MET A 24 -2.968 16.859 -23.005 1.00 43.13 H new ATOM 0 HG2 MET A 24 -2.790 16.714 -25.750 1.00 73.45 H new ATOM 0 HG3 MET A 24 -4.503 16.444 -25.499 1.00 73.45 H new ATOM 0 HE1 MET A 24 -5.669 19.672 -23.649 1.00 41.53 H new ATOM 0 HE2 MET A 24 -6.197 18.251 -24.582 1.00 41.53 H new ATOM 0 HE3 MET A 24 -5.339 18.033 -23.038 1.00 41.53 H new ATOM 425 N LEU A 25 -0.315 16.036 -22.805 1.00 10.10 N ATOM 426 CA LEU A 25 1.006 16.650 -22.730 1.00 1.23 C ATOM 427 C LEU A 25 2.042 15.804 -23.462 1.00 44.23 C ATOM 428 O LEU A 25 2.918 16.333 -24.147 1.00 40.13 O ATOM 429 CB LEU A 25 1.422 16.835 -21.269 1.00 71.22 C ATOM 430 CG LEU A 25 2.883 17.217 -21.030 1.00 61.05 C ATOM 431 CD1 LEU A 25 2.975 18.432 -20.120 1.00 23.51 C ATOM 432 CD2 LEU A 25 3.651 16.044 -20.438 1.00 41.40 C ATOM 0 H LEU A 25 -0.774 15.911 -21.903 1.00 10.10 H new ATOM 0 HA LEU A 25 0.954 17.626 -23.213 1.00 1.23 H new ATOM 0 HB2 LEU A 25 0.789 17.604 -20.827 1.00 71.22 H new ATOM 0 HB3 LEU A 25 1.218 15.908 -20.734 1.00 71.22 H new ATOM 0 HG LEU A 25 3.334 17.473 -21.989 1.00 61.05 H new ATOM 0 HD11 LEU A 25 4.022 18.689 -19.961 1.00 23.51 H new ATOM 0 HD12 LEU A 25 2.461 19.274 -20.584 1.00 23.51 H new ATOM 0 HD13 LEU A 25 2.508 18.205 -19.162 1.00 23.51 H new ATOM 0 HD21 LEU A 25 4.689 16.334 -20.275 1.00 41.40 H new ATOM 0 HD22 LEU A 25 3.201 15.757 -19.488 1.00 41.40 H new ATOM 0 HD23 LEU A 25 3.614 15.200 -21.127 1.00 41.40 H new