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 120:sc= 0 USER MOD Single : A 3 MET CE :methyl -159:sc= -0.048 (180deg=-0.911) 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= -0.713 K(o=-0.71,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 13 N SER A 2 -1.455 5.337 4.733 1.00 0.00 N ATOM 14 CA SER A 2 -1.161 4.793 3.369 1.00 0.00 C ATOM 15 C SER A 2 -2.426 4.697 2.461 1.00 0.00 C ATOM 16 O SER A 2 -2.384 5.256 1.361 1.00 0.00 O ATOM 17 CB SER A 2 -0.350 3.485 3.473 1.00 0.00 C ATOM 18 OG SER A 2 0.043 3.062 2.175 1.00 0.00 O ATOM 0 HA SER A 2 -0.528 5.511 2.848 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.530 3.640 4.098 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.949 2.711 3.953 1.00 0.00 H new ATOM 0 HG SER A 2 1.021 3.023 2.126 1.00 0.00 H new ATOM 24 N MET A 3 -3.527 4.039 2.912 1.00 0.00 N ATOM 25 CA MET A 3 -4.908 4.063 2.329 1.00 0.00 C ATOM 26 C MET A 3 -5.326 5.125 1.227 1.00 0.00 C ATOM 27 O MET A 3 -4.804 6.235 1.317 1.00 0.00 O ATOM 28 CB MET A 3 -5.935 4.086 3.511 1.00 0.00 C ATOM 29 CG MET A 3 -6.116 5.349 4.413 1.00 0.00 C ATOM 30 SD MET A 3 -6.839 6.746 3.510 1.00 0.00 S ATOM 31 CE MET A 3 -8.613 6.410 3.603 1.00 0.00 C ATOM 0 H MET A 3 -3.479 3.442 3.738 1.00 0.00 H new ATOM 0 HA MET A 3 -4.911 3.158 1.721 1.00 0.00 H new ATOM 0 HB2 MET A 3 -6.912 3.858 3.085 1.00 0.00 H new ATOM 0 HB3 MET A 3 -5.675 3.259 4.172 1.00 0.00 H new ATOM 0 HG2 MET A 3 -6.754 5.098 5.260 1.00 0.00 H new ATOM 0 HG3 MET A 3 -5.148 5.644 4.819 1.00 0.00 H new ATOM 0 HE1 MET A 3 -9.128 6.949 2.807 1.00 0.00 H new ATOM 0 HE2 MET A 3 -8.787 5.340 3.489 1.00 0.00 H new ATOM 0 HE3 MET A 3 -8.995 6.739 4.569 1.00 0.00 H new ATOM 41 N LYS A 4 -6.282 5.003 0.263 1.00 0.00 N ATOM 42 CA LYS A 4 -7.005 3.762 -0.157 1.00 0.00 C ATOM 43 C LYS A 4 -6.111 3.056 -1.209 1.00 0.00 C ATOM 44 O LYS A 4 -6.090 3.416 -2.392 1.00 0.00 O ATOM 45 CB LYS A 4 -8.453 4.082 -0.667 1.00 0.00 C ATOM 46 CG LYS A 4 -9.555 4.303 0.415 1.00 0.00 C ATOM 47 CD LYS A 4 -10.220 3.016 1.001 1.00 0.00 C ATOM 48 CE LYS A 4 -10.954 3.156 2.347 1.00 0.00 C ATOM 49 NZ LYS A 4 -12.261 3.841 2.265 1.00 0.00 N ATOM 0 H LYS A 4 -6.588 5.814 -0.274 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.164 3.089 0.685 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -8.403 4.977 -1.287 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.772 3.264 -1.313 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -9.117 4.867 1.239 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -10.338 4.926 -0.017 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -10.931 2.638 0.266 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -9.446 2.257 1.115 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -11.105 2.162 2.769 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -10.314 3.703 3.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.686 3.892 3.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -12.126 4.803 1.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.892 3.310 1.631 1.00 0.00 H new ATOM 63 N LEU A 5 -5.335 2.086 -0.694 1.00 0.00 N ATOM 64 CA LEU A 5 -4.310 1.319 -1.431 1.00 0.00 C ATOM 65 C LEU A 5 -4.684 -0.178 -1.198 1.00 0.00 C ATOM 66 O LEU A 5 -5.288 -0.753 -2.109 1.00 0.00 O ATOM 67 CB LEU A 5 -2.896 1.858 -0.988 1.00 0.00 C ATOM 68 CG LEU A 5 -1.602 1.189 -1.546 1.00 0.00 C ATOM 69 CD1 LEU A 5 -1.315 1.449 -3.052 1.00 0.00 C ATOM 70 CD2 LEU A 5 -0.347 1.563 -0.716 1.00 0.00 C ATOM 0 H LEU A 5 -5.406 1.803 0.283 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.267 1.434 -2.514 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.854 2.915 -1.250 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.851 1.797 0.099 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.811 0.124 -1.450 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.395 0.941 -3.340 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.142 1.068 -3.651 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.207 2.520 -3.222 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.530 1.074 -1.141 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.206 2.644 -0.737 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.481 1.234 0.315 1.00 0.00 H new ATOM 82 N SER A 6 -4.401 -0.771 -0.004 1.00 0.00 N ATOM 83 CA SER A 6 -5.035 -2.016 0.476 1.00 0.00 C ATOM 84 C SER A 6 -5.381 -1.801 1.962 1.00 0.00 C ATOM 85 O SER A 6 -4.492 -1.527 2.780 1.00 0.00 O ATOM 86 CB SER A 6 -4.078 -3.200 0.301 1.00 0.00 C ATOM 87 OG SER A 6 -3.817 -3.419 -1.079 1.00 0.00 O ATOM 0 H SER A 6 -3.720 -0.389 0.652 1.00 0.00 H new ATOM 0 HA SER A 6 -5.935 -2.244 -0.094 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.145 -3.004 0.829 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.512 -4.097 0.743 1.00 0.00 H new ATOM 0 HG SER A 6 -3.203 -4.176 -1.180 1.00 0.00 H new ATOM 93 N PHE A 7 -6.689 -1.899 2.274 1.00 0.00 N ATOM 94 CA PHE A 7 -7.240 -1.599 3.617 1.00 0.00 C ATOM 95 C PHE A 7 -7.649 -2.878 4.417 1.00 0.00 C ATOM 96 O PHE A 7 -8.050 -3.862 3.791 1.00 0.00 O ATOM 97 CB PHE A 7 -8.363 -0.532 3.555 1.00 0.00 C ATOM 98 CG PHE A 7 -9.804 -0.950 3.180 1.00 0.00 C ATOM 99 CD1 PHE A 7 -10.144 -1.203 1.862 1.00 0.00 C ATOM 100 CD2 PHE A 7 -10.765 -1.111 4.175 1.00 0.00 C ATOM 101 CE1 PHE A 7 -11.430 -1.586 1.535 1.00 0.00 C ATOM 102 CE2 PHE A 7 -12.050 -1.492 3.842 1.00 0.00 C ATOM 103 CZ PHE A 7 -12.383 -1.726 2.523 1.00 0.00 C ATOM 0 H PHE A 7 -7.398 -2.189 1.601 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.426 -1.158 4.192 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -8.408 -0.051 4.532 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -8.049 0.228 2.840 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -9.400 -1.100 1.086 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -10.505 -0.938 5.209 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -11.690 -1.776 0.504 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -12.796 -1.607 4.615 1.00 0.00 H new ATOM 0 HZ PHE A 7 -13.390 -2.019 2.264 1.00 0.00 H new ATOM 113 N ARG A 8 -7.703 -2.980 5.763 1.00 0.00 N ATOM 114 CA ARG A 8 -7.226 -1.975 6.785 1.00 0.00 C ATOM 115 C ARG A 8 -5.664 -2.007 7.006 1.00 0.00 C ATOM 116 O ARG A 8 -5.144 -1.783 8.100 1.00 0.00 O ATOM 117 CB ARG A 8 -8.052 -2.198 8.091 1.00 0.00 C ATOM 118 CG ARG A 8 -9.526 -1.703 8.127 1.00 0.00 C ATOM 119 CD ARG A 8 -10.586 -2.641 7.510 1.00 0.00 C ATOM 120 NE ARG A 8 -11.865 -1.919 7.281 1.00 0.00 N ATOM 121 CZ ARG A 8 -12.981 -1.971 8.053 1.00 0.00 C ATOM 122 NH1 ARG A 8 -13.136 -2.700 9.167 1.00 0.00 N ATOM 123 NH2 ARG A 8 -14.009 -1.235 7.670 1.00 0.00 N ATOM 0 H ARG A 8 -8.100 -3.807 6.209 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.403 -0.964 6.419 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.055 -3.267 8.303 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.519 -1.713 8.908 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -9.798 -1.519 9.166 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.576 -0.745 7.609 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -10.217 -3.043 6.566 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -10.756 -3.489 8.173 1.00 0.00 H new ATOM 0 HE ARG A 8 -11.909 -1.321 6.456 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -12.372 -3.285 9.504 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -14.018 -2.670 9.678 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -13.941 -0.663 6.828 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -14.871 -1.239 8.216 1.00 0.00 H new ATOM 137 N ALA A 9 -4.845 -2.379 6.008 1.00 0.00 N ATOM 138 CA ALA A 9 -4.460 -3.809 5.879 1.00 0.00 C ATOM 139 C ALA A 9 -3.576 -4.400 7.041 1.00 0.00 C ATOM 140 O ALA A 9 -2.356 -4.254 6.991 1.00 0.00 O ATOM 141 CB ALA A 9 -3.897 -4.029 4.480 1.00 0.00 C ATOM 0 H ALA A 9 -4.450 -1.752 5.307 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.364 -4.405 6.005 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.608 -5.074 4.364 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.656 -3.778 3.739 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.024 -3.393 4.335 1.00 0.00 H new ATOM 202 N GLY A 13 -2.305 -2.728 10.373 1.00 0.00 N ATOM 203 CA GLY A 13 -1.142 -3.173 9.584 1.00 0.00 C ATOM 204 C GLY A 13 -0.919 -4.724 9.518 1.00 0.00 C ATOM 205 O GLY A 13 -1.808 -5.466 9.941 1.00 0.00 O ATOM 0 HA2 GLY A 13 -1.250 -2.796 8.567 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.246 -2.713 10.000 1.00 0.00 H new ATOM 209 N PHE A 14 0.160 -5.366 8.991 1.00 0.00 N ATOM 210 CA PHE A 14 1.471 -4.743 8.579 1.00 0.00 C ATOM 211 C PHE A 14 1.796 -5.130 7.110 1.00 0.00 C ATOM 212 O PHE A 14 2.636 -5.991 6.821 1.00 0.00 O ATOM 213 CB PHE A 14 2.542 -5.060 9.662 1.00 0.00 C ATOM 214 CG PHE A 14 2.245 -4.520 11.086 1.00 0.00 C ATOM 215 CD1 PHE A 14 1.498 -5.310 11.955 1.00 0.00 C ATOM 216 CD2 PHE A 14 2.432 -3.174 11.382 1.00 0.00 C ATOM 217 CE1 PHE A 14 0.819 -4.731 12.999 1.00 0.00 C ATOM 218 CE2 PHE A 14 1.752 -2.604 12.431 1.00 0.00 C ATOM 219 CZ PHE A 14 0.913 -3.372 13.210 1.00 0.00 C ATOM 0 H PHE A 14 0.150 -6.373 8.831 1.00 0.00 H new ATOM 0 HA PHE A 14 1.435 -3.654 8.549 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.661 -6.142 9.722 1.00 0.00 H new ATOM 0 HB3 PHE A 14 3.497 -4.652 9.331 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.452 -6.379 11.808 1.00 0.00 H new ATOM 0 HD2 PHE A 14 3.110 -2.578 10.789 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.212 -5.339 13.654 1.00 0.00 H new ATOM 0 HE2 PHE A 14 1.875 -1.553 12.646 1.00 0.00 H new ATOM 0 HZ PHE A 14 0.327 -2.907 13.989 1.00 0.00 H new ATOM 229 N ARG A 15 0.993 -4.521 6.202 1.00 0.00 N ATOM 230 CA ARG A 15 0.623 -5.117 4.872 1.00 0.00 C ATOM 231 C ARG A 15 0.382 -4.011 3.779 1.00 0.00 C ATOM 232 O ARG A 15 0.891 -4.189 2.668 1.00 0.00 O ATOM 233 CB ARG A 15 -0.627 -6.066 4.934 1.00 0.00 C ATOM 234 CG ARG A 15 -0.635 -7.279 5.922 1.00 0.00 C ATOM 235 CD ARG A 15 -2.019 -7.792 6.363 1.00 0.00 C ATOM 236 NE ARG A 15 -2.667 -8.658 5.341 1.00 0.00 N ATOM 237 CZ ARG A 15 -3.894 -9.233 5.427 1.00 0.00 C ATOM 238 NH1 ARG A 15 -4.751 -9.116 6.452 1.00 0.00 N ATOM 239 NH2 ARG A 15 -4.280 -9.975 4.406 1.00 0.00 N ATOM 0 H ARG A 15 0.578 -3.603 6.361 1.00 0.00 H new ATOM 0 HA ARG A 15 1.484 -5.723 4.591 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.493 -5.448 5.171 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.784 -6.463 3.931 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.097 -8.104 5.455 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.075 -6.998 6.814 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.914 -8.351 7.293 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.666 -6.941 6.574 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.135 -8.838 4.489 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.500 -8.552 7.264 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.653 -9.591 6.419 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.665 -10.095 3.601 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.193 -10.429 4.422 1.00 0.00 H new ATOM 253 N GLY A 16 -0.395 -2.928 4.076 1.00 0.00 N ATOM 254 CA GLY A 16 -0.889 -1.932 3.098 1.00 0.00 C ATOM 255 C GLY A 16 0.158 -1.102 2.267 1.00 0.00 C ATOM 256 O GLY A 16 -0.185 -0.990 1.083 1.00 0.00 O ATOM 0 H GLY A 16 -0.698 -2.726 5.029 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -1.532 -2.455 2.390 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.518 -1.224 3.637 1.00 0.00 H new ATOM 260 N PRO A 17 1.322 -0.481 2.711 1.00 0.00 N ATOM 261 CA PRO A 17 2.007 -0.678 4.024 1.00 0.00 C ATOM 262 C PRO A 17 1.251 -0.028 5.218 1.00 0.00 C ATOM 263 O PRO A 17 0.637 1.033 5.057 1.00 0.00 O ATOM 264 CB PRO A 17 3.427 -0.137 3.796 1.00 0.00 C ATOM 265 CG PRO A 17 3.303 0.865 2.656 1.00 0.00 C ATOM 266 CD PRO A 17 2.192 0.286 1.793 1.00 0.00 C ATOM 0 HA PRO A 17 2.031 -1.725 4.326 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.815 0.339 4.697 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.117 -0.941 3.538 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.050 1.860 3.022 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.236 0.958 2.100 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.632 1.077 1.295 1.00 0.00 H new ATOM 0 HD3 PRO A 17 2.599 -0.357 1.012 1.00 0.00 H new ATOM 274 N GLY A 18 1.332 -0.691 6.391 1.00 0.00 N ATOM 275 CA GLY A 18 0.634 -0.270 7.631 1.00 0.00 C ATOM 276 C GLY A 18 1.550 0.219 8.815 1.00 0.00 C ATOM 277 O GLY A 18 2.756 -0.049 8.709 1.00 0.00 O ATOM 0 H GLY A 18 1.886 -1.539 6.508 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.057 0.534 7.378 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.033 -1.107 7.986 1.00 0.00 H new ATOM 281 N PRO A 19 1.085 0.912 9.930 1.00 0.00 N ATOM 282 CA PRO A 19 -0.339 1.202 10.272 1.00 0.00 C ATOM 283 C PRO A 19 -0.917 2.304 9.354 1.00 0.00 C ATOM 284 O PRO A 19 -0.309 3.367 9.198 1.00 0.00 O ATOM 285 CB PRO A 19 -0.321 1.587 11.754 1.00 0.00 C ATOM 286 CG PRO A 19 1.104 2.059 12.049 1.00 0.00 C ATOM 287 CD PRO A 19 1.971 1.285 11.056 1.00 0.00 C ATOM 0 HA PRO A 19 -0.996 0.347 10.111 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.044 2.376 11.961 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.588 0.737 12.381 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.203 3.135 11.909 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.389 1.843 13.079 1.00 0.00 H new ATOM 0 HD2 PRO A 19 2.804 1.896 10.709 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.399 0.398 11.523 1.00 0.00 H new ATOM 295 N GLN A 20 -2.078 1.987 8.767 1.00 0.00 N ATOM 296 CA GLN A 20 -2.824 2.861 7.814 1.00 0.00 C ATOM 297 C GLN A 20 -4.329 2.952 8.196 1.00 0.00 C ATOM 298 O GLN A 20 -4.842 4.076 8.221 1.00 0.00 O ATOM 299 CB GLN A 20 -2.502 2.522 6.325 1.00 0.00 C ATOM 300 CG GLN A 20 -2.863 1.139 5.709 1.00 0.00 C ATOM 301 CD GLN A 20 -4.144 1.103 4.868 1.00 0.00 C ATOM 302 OE1 GLN A 20 -4.103 1.270 3.650 1.00 0.00 O ATOM 303 NE2 GLN A 20 -5.291 0.879 5.482 1.00 0.00 N ATOM 0 H GLN A 20 -2.547 1.097 8.937 1.00 0.00 H new ATOM 0 HA GLN A 20 -2.464 3.885 7.910 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -2.994 3.279 5.714 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.428 2.656 6.195 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.031 0.811 5.086 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -2.960 0.415 6.518 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -5.310 0.742 6.493 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -6.158 0.843 4.946 1.00 0.00 H new ATOM 312 N LEU A 21 -5.013 1.815 8.506 1.00 0.00 N ATOM 313 CA LEU A 21 -6.416 1.801 9.021 1.00 0.00 C ATOM 314 C LEU A 21 -6.638 0.625 9.987 1.00 0.00 C ATOM 315 O LEU A 21 -5.879 -0.335 10.117 1.00 0.00 O ATOM 316 CB LEU A 21 -7.504 1.825 7.892 1.00 0.00 C ATOM 317 CG LEU A 21 -7.627 3.117 7.005 1.00 0.00 C ATOM 318 CD1 LEU A 21 -8.461 2.852 5.730 1.00 0.00 C ATOM 319 CD2 LEU A 21 -8.196 4.364 7.739 1.00 0.00 C ATOM 320 OXT LEU A 21 -7.790 0.783 10.717 1.00 0.00 O ATOM 0 H LEU A 21 -4.610 0.883 8.407 1.00 0.00 H new ATOM 0 HA LEU A 21 -6.543 2.733 9.571 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -7.313 0.982 7.228 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -8.473 1.649 8.360 1.00 0.00 H new ATOM 0 HG LEU A 21 -6.597 3.355 6.741 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -8.525 3.767 5.141 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.983 2.072 5.138 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -9.464 2.530 6.011 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.243 5.204 7.046 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -9.197 4.143 8.110 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -7.547 4.621 8.577 1.00 0.00 H new