USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 135 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 2 SER OG : rot 27:sc= 0.0281 USER MOD Single : A 3 MET CE :methyl -148:sc= -0.881 (180deg=-3.27!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.0994 X(o=-0.099,f=0) USER MOD ----------------------------------------------------------------- ATOM 13 N SER A 2 -4.146 5.771 6.744 1.00 0.00 N ATOM 14 CA SER A 2 -2.727 5.722 6.337 1.00 0.00 C ATOM 15 C SER A 2 -2.522 4.253 5.850 1.00 0.00 C ATOM 16 O SER A 2 -2.141 3.399 6.649 1.00 0.00 O ATOM 17 CB SER A 2 -1.818 6.214 7.477 1.00 0.00 C ATOM 18 OG SER A 2 -2.085 7.581 7.754 1.00 0.00 O ATOM 0 HA SER A 2 -2.453 6.398 5.527 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.985 5.614 8.371 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.772 6.088 7.199 1.00 0.00 H new ATOM 0 HG SER A 2 -3.010 7.790 7.507 1.00 0.00 H new ATOM 24 N MET A 3 -2.742 3.789 4.586 1.00 0.00 N ATOM 25 CA MET A 3 -3.323 4.518 3.414 1.00 0.00 C ATOM 26 C MET A 3 -4.055 3.464 2.538 1.00 0.00 C ATOM 27 O MET A 3 -3.535 2.371 2.289 1.00 0.00 O ATOM 28 CB MET A 3 -2.222 5.318 2.664 1.00 0.00 C ATOM 29 CG MET A 3 -2.712 6.357 1.631 1.00 0.00 C ATOM 30 SD MET A 3 -3.654 7.687 2.437 1.00 0.00 S ATOM 31 CE MET A 3 -5.390 7.212 2.209 1.00 0.00 C ATOM 0 H MET A 3 -2.502 2.829 4.340 1.00 0.00 H new ATOM 0 HA MET A 3 -4.048 5.272 3.720 1.00 0.00 H new ATOM 0 HB2 MET A 3 -1.610 5.834 3.404 1.00 0.00 H new ATOM 0 HB3 MET A 3 -1.572 4.608 2.153 1.00 0.00 H new ATOM 0 HG2 MET A 3 -1.858 6.781 1.103 1.00 0.00 H new ATOM 0 HG3 MET A 3 -3.336 5.866 0.885 1.00 0.00 H new ATOM 0 HE1 MET A 3 -6.004 8.108 2.120 1.00 0.00 H new ATOM 0 HE2 MET A 3 -5.488 6.614 1.303 1.00 0.00 H new ATOM 0 HE3 MET A 3 -5.723 6.628 3.067 1.00 0.00 H new ATOM 41 N LYS A 4 -5.245 3.863 2.052 1.00 0.00 N ATOM 42 CA LYS A 4 -6.161 3.003 1.260 1.00 0.00 C ATOM 43 C LYS A 4 -5.786 3.127 -0.244 1.00 0.00 C ATOM 44 O LYS A 4 -6.252 4.016 -0.970 1.00 0.00 O ATOM 45 CB LYS A 4 -7.647 3.370 1.533 1.00 0.00 C ATOM 46 CG LYS A 4 -8.272 3.144 2.947 1.00 0.00 C ATOM 47 CD LYS A 4 -8.345 1.739 3.637 1.00 0.00 C ATOM 48 CE LYS A 4 -8.890 0.486 2.907 1.00 0.00 C ATOM 49 NZ LYS A 4 -10.331 0.553 2.595 1.00 0.00 N ATOM 0 H LYS A 4 -5.608 4.805 2.198 1.00 0.00 H new ATOM 0 HA LYS A 4 -6.047 1.962 1.561 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -7.767 4.427 1.293 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.253 2.811 0.820 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.730 3.796 3.632 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.295 3.516 2.895 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -7.333 1.497 3.961 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -8.947 1.863 4.537 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.334 0.348 1.980 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -8.703 -0.392 3.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -10.622 -0.319 2.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -10.873 0.654 3.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -10.515 1.371 1.980 1.00 0.00 H new ATOM 63 N LEU A 5 -4.884 2.220 -0.660 1.00 0.00 N ATOM 64 CA LEU A 5 -4.362 2.115 -2.056 1.00 0.00 C ATOM 65 C LEU A 5 -4.166 0.579 -2.246 1.00 0.00 C ATOM 66 O LEU A 5 -5.058 -0.061 -2.809 1.00 0.00 O ATOM 67 CB LEU A 5 -3.117 3.037 -2.374 1.00 0.00 C ATOM 68 CG LEU A 5 -3.122 4.564 -2.005 1.00 0.00 C ATOM 69 CD1 LEU A 5 -1.693 5.161 -1.976 1.00 0.00 C ATOM 70 CD2 LEU A 5 -4.036 5.440 -2.903 1.00 0.00 C ATOM 0 H LEU A 5 -4.483 1.522 -0.033 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.048 2.518 -2.801 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.255 2.592 -1.876 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.936 2.969 -3.447 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.547 4.592 -1.002 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.746 6.218 -1.717 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.094 4.634 -1.233 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.233 5.051 -2.958 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.978 6.479 -2.577 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.707 5.366 -3.939 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.066 5.092 -2.824 1.00 0.00 H new ATOM 82 N SER A 6 -3.102 -0.027 -1.661 1.00 0.00 N ATOM 83 CA SER A 6 -3.276 -1.160 -0.727 1.00 0.00 C ATOM 84 C SER A 6 -3.423 -0.629 0.749 1.00 0.00 C ATOM 85 O SER A 6 -2.639 0.251 1.104 1.00 0.00 O ATOM 86 CB SER A 6 -2.039 -2.059 -0.810 1.00 0.00 C ATOM 87 OG SER A 6 -1.902 -2.612 -2.113 1.00 0.00 O ATOM 0 H SER A 6 -2.132 0.246 -1.818 1.00 0.00 H new ATOM 0 HA SER A 6 -4.173 -1.717 -0.998 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.148 -1.483 -0.559 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.117 -2.861 -0.076 1.00 0.00 H new ATOM 0 HG SER A 6 -1.105 -3.181 -2.145 1.00 0.00 H new ATOM 93 N PHE A 7 -4.277 -1.060 1.734 1.00 0.00 N ATOM 94 CA PHE A 7 -5.399 -2.056 1.656 1.00 0.00 C ATOM 95 C PHE A 7 -6.313 -1.910 2.942 1.00 0.00 C ATOM 96 O PHE A 7 -6.022 -1.149 3.872 1.00 0.00 O ATOM 97 CB PHE A 7 -4.878 -3.533 1.377 1.00 0.00 C ATOM 98 CG PHE A 7 -5.465 -4.276 0.154 1.00 0.00 C ATOM 99 CD1 PHE A 7 -6.809 -4.636 0.097 1.00 0.00 C ATOM 100 CD2 PHE A 7 -4.627 -4.654 -0.889 1.00 0.00 C ATOM 101 CE1 PHE A 7 -7.304 -5.326 -0.992 1.00 0.00 C ATOM 102 CE2 PHE A 7 -5.127 -5.346 -1.975 1.00 0.00 C ATOM 103 CZ PHE A 7 -6.465 -5.679 -2.028 1.00 0.00 C ATOM 0 H PHE A 7 -4.190 -0.689 2.680 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.025 -1.838 0.790 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -3.795 -3.491 1.258 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.078 -4.134 2.264 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -7.469 -4.374 0.911 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -3.577 -4.405 -0.850 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -8.351 -5.590 -1.032 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.469 -5.627 -2.784 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.855 -6.216 -2.880 1.00 0.00 H new ATOM 113 N ARG A 8 -7.404 -2.706 3.010 1.00 0.00 N ATOM 114 CA ARG A 8 -8.023 -3.303 4.257 1.00 0.00 C ATOM 115 C ARG A 8 -7.239 -3.541 5.618 1.00 0.00 C ATOM 116 O ARG A 8 -7.852 -3.877 6.633 1.00 0.00 O ATOM 117 CB ARG A 8 -8.697 -4.649 3.836 1.00 0.00 C ATOM 118 CG ARG A 8 -7.838 -5.855 3.298 1.00 0.00 C ATOM 119 CD ARG A 8 -8.534 -6.706 2.225 1.00 0.00 C ATOM 120 NE ARG A 8 -7.575 -7.616 1.543 1.00 0.00 N ATOM 121 CZ ARG A 8 -7.859 -8.834 1.010 1.00 0.00 C ATOM 122 NH1 ARG A 8 -9.031 -9.482 1.101 1.00 0.00 N ATOM 123 NH2 ARG A 8 -6.894 -9.440 0.343 1.00 0.00 N ATOM 0 H ARG A 8 -7.915 -2.973 2.168 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.656 -2.474 4.574 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.251 -5.013 4.702 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -9.430 -4.411 3.066 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.906 -5.466 2.887 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.572 -6.498 4.137 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -9.330 -7.293 2.684 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -9.003 -6.053 1.489 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.610 -7.295 1.468 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.809 -9.060 1.607 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.143 -10.397 0.664 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.983 -8.993 0.246 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.060 -10.356 -0.075 1.00 0.00 H new ATOM 137 N ALA A 9 -5.914 -3.390 5.697 1.00 0.00 N ATOM 138 CA ALA A 9 -4.979 -4.485 5.348 1.00 0.00 C ATOM 139 C ALA A 9 -4.748 -5.536 6.488 1.00 0.00 C ATOM 140 O ALA A 9 -5.702 -6.004 7.112 1.00 0.00 O ATOM 141 CB ALA A 9 -3.755 -3.749 4.738 1.00 0.00 C ATOM 0 H ALA A 9 -5.458 -2.528 5.997 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.372 -5.186 4.612 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.000 -4.479 4.445 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.071 -3.182 3.862 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.334 -3.068 5.478 1.00 0.00 H new ATOM 202 N GLY A 13 1.306 -2.479 8.571 1.00 0.00 N ATOM 203 CA GLY A 13 0.969 -2.062 9.945 1.00 0.00 C ATOM 204 C GLY A 13 -0.356 -2.769 10.267 1.00 0.00 C ATOM 205 O GLY A 13 -1.346 -2.574 9.550 1.00 0.00 O ATOM 0 HA2 GLY A 13 1.751 -2.352 10.647 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.864 -0.979 10.013 1.00 0.00 H new ATOM 209 N PHE A 14 -0.331 -3.622 11.301 1.00 0.00 N ATOM 210 CA PHE A 14 -1.182 -4.858 11.347 1.00 0.00 C ATOM 211 C PHE A 14 -2.581 -4.588 11.970 1.00 0.00 C ATOM 212 O PHE A 14 -2.934 -5.082 13.050 1.00 0.00 O ATOM 213 CB PHE A 14 -0.354 -5.997 12.038 1.00 0.00 C ATOM 214 CG PHE A 14 0.964 -6.420 11.348 1.00 0.00 C ATOM 215 CD1 PHE A 14 2.115 -5.678 11.607 1.00 0.00 C ATOM 216 CD2 PHE A 14 0.922 -7.243 10.233 1.00 0.00 C ATOM 217 CE1 PHE A 14 3.079 -5.556 10.640 1.00 0.00 C ATOM 218 CE2 PHE A 14 1.915 -7.149 9.291 1.00 0.00 C ATOM 219 CZ PHE A 14 2.942 -6.241 9.454 1.00 0.00 C ATOM 0 H PHE A 14 0.261 -3.495 12.122 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.425 -5.195 10.339 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -0.118 -5.677 13.053 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -0.991 -6.877 12.121 1.00 0.00 H new ATOM 0 HD1 PHE A 14 2.247 -5.201 12.567 1.00 0.00 H new ATOM 0 HD2 PHE A 14 0.116 -7.951 10.107 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.940 -4.926 10.808 1.00 0.00 H new ATOM 0 HE2 PHE A 14 1.893 -7.787 8.420 1.00 0.00 H new ATOM 0 HZ PHE A 14 3.640 -6.068 8.648 1.00 0.00 H new ATOM 229 N ARG A 15 -3.349 -3.716 11.273 1.00 0.00 N ATOM 230 CA ARG A 15 -4.523 -2.984 11.854 1.00 0.00 C ATOM 231 C ARG A 15 -5.540 -2.687 10.698 1.00 0.00 C ATOM 232 O ARG A 15 -6.624 -3.279 10.740 1.00 0.00 O ATOM 233 CB ARG A 15 -4.240 -1.731 12.789 1.00 0.00 C ATOM 234 CG ARG A 15 -2.939 -1.641 13.652 1.00 0.00 C ATOM 235 CD ARG A 15 -1.732 -0.930 12.999 1.00 0.00 C ATOM 236 NE ARG A 15 -1.761 0.532 13.285 1.00 0.00 N ATOM 237 CZ ARG A 15 -0.699 1.321 13.603 1.00 0.00 C ATOM 238 NH1 ARG A 15 0.590 0.950 13.588 1.00 0.00 N ATOM 239 NH2 ARG A 15 -0.958 2.567 13.956 1.00 0.00 N ATOM 0 H ARG A 15 -3.180 -3.494 10.292 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.953 -3.660 12.593 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.261 -0.847 12.151 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.083 -1.649 13.475 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.180 -1.123 14.581 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.636 -2.653 13.920 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.804 -1.360 13.375 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.746 -1.095 11.922 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.672 0.989 13.237 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.844 -0.001 13.320 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.316 1.619 13.844 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.922 2.900 13.981 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.194 3.196 14.203 1.00 0.00 H new ATOM 253 N GLY A 16 -5.219 -1.797 9.707 1.00 0.00 N ATOM 254 CA GLY A 16 -6.150 -1.379 8.635 1.00 0.00 C ATOM 255 C GLY A 16 -7.135 -0.291 9.163 1.00 0.00 C ATOM 256 O GLY A 16 -8.227 -0.766 9.498 1.00 0.00 O ATOM 0 H GLY A 16 -4.302 -1.355 9.639 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -5.587 -0.988 7.788 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.710 -2.242 8.275 1.00 0.00 H new ATOM 260 N PRO A 17 -6.865 1.058 9.320 1.00 0.00 N ATOM 261 CA PRO A 17 -5.695 1.809 8.762 1.00 0.00 C ATOM 262 C PRO A 17 -4.332 1.490 9.460 1.00 0.00 C ATOM 263 O PRO A 17 -4.312 1.047 10.615 1.00 0.00 O ATOM 264 CB PRO A 17 -6.157 3.276 8.854 1.00 0.00 C ATOM 265 CG PRO A 17 -7.163 3.325 9.995 1.00 0.00 C ATOM 266 CD PRO A 17 -7.867 1.981 9.893 1.00 0.00 C ATOM 0 HA PRO A 17 -5.451 1.522 7.739 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.314 3.940 9.047 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.611 3.602 7.918 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -6.672 3.451 10.960 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.861 4.155 9.882 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -8.203 1.638 10.871 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -8.750 2.047 9.257 1.00 0.00 H new ATOM 274 N GLY A 18 -3.224 1.746 8.726 1.00 0.00 N ATOM 275 CA GLY A 18 -1.840 1.469 9.165 1.00 0.00 C ATOM 276 C GLY A 18 -1.282 2.541 10.156 1.00 0.00 C ATOM 277 O GLY A 18 -1.927 2.586 11.209 1.00 0.00 O ATOM 0 H GLY A 18 -3.270 2.159 7.794 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.806 0.490 9.643 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.191 1.420 8.290 1.00 0.00 H new ATOM 281 N PRO A 19 -0.179 3.366 9.967 1.00 0.00 N ATOM 282 CA PRO A 19 0.546 3.615 8.688 1.00 0.00 C ATOM 283 C PRO A 19 1.286 2.409 8.044 1.00 0.00 C ATOM 284 O PRO A 19 1.776 1.580 8.811 1.00 0.00 O ATOM 285 CB PRO A 19 1.530 4.744 8.981 1.00 0.00 C ATOM 286 CG PRO A 19 0.880 5.496 10.135 1.00 0.00 C ATOM 287 CD PRO A 19 0.229 4.387 10.960 1.00 0.00 C ATOM 0 HA PRO A 19 -0.205 3.855 7.936 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.512 4.359 9.256 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.672 5.387 8.113 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.615 6.051 10.718 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.144 6.217 9.780 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.927 3.974 11.688 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.629 4.761 11.518 1.00 0.00 H new ATOM 295 N GLN A 20 1.486 2.182 6.724 1.00 0.00 N ATOM 296 CA GLN A 20 0.937 2.931 5.529 1.00 0.00 C ATOM 297 C GLN A 20 0.262 2.019 4.449 1.00 0.00 C ATOM 298 O GLN A 20 -0.384 2.525 3.528 1.00 0.00 O ATOM 299 CB GLN A 20 2.021 3.890 4.953 1.00 0.00 C ATOM 300 CG GLN A 20 3.246 3.309 4.189 1.00 0.00 C ATOM 301 CD GLN A 20 4.305 2.665 5.100 1.00 0.00 C ATOM 302 OE1 GLN A 20 5.172 3.346 5.646 1.00 0.00 O ATOM 303 NE2 GLN A 20 4.242 1.353 5.291 1.00 0.00 N ATOM 0 H GLN A 20 2.082 1.411 6.424 1.00 0.00 H new ATOM 0 HA GLN A 20 0.107 3.541 5.885 1.00 0.00 H new ATOM 0 HB2 GLN A 20 1.517 4.582 4.279 1.00 0.00 H new ATOM 0 HB3 GLN A 20 2.407 4.480 5.784 1.00 0.00 H new ATOM 0 HG2 GLN A 20 2.895 2.564 3.474 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.714 4.108 3.613 1.00 0.00 H new ATOM 0 HE21 GLN A 20 3.516 0.805 4.830 1.00 0.00 H new ATOM 0 HE22 GLN A 20 4.920 0.893 5.899 1.00 0.00 H new ATOM 312 N LEU A 21 0.492 0.695 4.561 1.00 0.00 N ATOM 313 CA LEU A 21 -0.188 -0.404 3.801 1.00 0.00 C ATOM 314 C LEU A 21 0.000 -0.320 2.273 1.00 0.00 C ATOM 315 O LEU A 21 0.226 0.727 1.668 1.00 0.00 O ATOM 316 CB LEU A 21 -1.675 -0.763 4.217 1.00 0.00 C ATOM 317 CG LEU A 21 -2.236 -0.359 5.644 1.00 0.00 C ATOM 318 CD1 LEU A 21 -3.769 -0.247 5.729 1.00 0.00 C ATOM 319 CD2 LEU A 21 -1.648 -1.197 6.813 1.00 0.00 C ATOM 320 OXT LEU A 21 -0.122 -1.547 1.677 1.00 0.00 O ATOM 0 H LEU A 21 1.188 0.333 5.212 1.00 0.00 H new ATOM 0 HA LEU A 21 0.373 -1.273 4.144 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.333 -0.313 3.474 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.782 -1.844 4.124 1.00 0.00 H new ATOM 0 HG LEU A 21 -1.865 0.657 5.774 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.058 0.033 6.742 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.118 0.512 5.029 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.219 -1.207 5.476 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.081 -0.861 7.755 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.884 -2.250 6.661 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.566 -1.069 6.844 1.00 0.00 H new