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 -141:sc= 0.656 USER MOD Single : A 3 MET CE :methyl 159:sc= 0 (180deg=-0.197) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= -0.0387 USER MOD Single : A 20 GLN : amide:sc= -3.52! K(o=-3.5!,f=-0.62) USER MOD ----------------------------------------------------------------- ATOM 13 N SER A 2 -4.018 5.531 5.377 1.00 0.00 N ATOM 14 CA SER A 2 -3.400 4.660 4.326 1.00 0.00 C ATOM 15 C SER A 2 -2.497 5.432 3.323 1.00 0.00 C ATOM 16 O SER A 2 -2.899 6.510 2.872 1.00 0.00 O ATOM 17 CB SER A 2 -4.418 3.765 3.583 1.00 0.00 C ATOM 18 OG SER A 2 -5.139 2.974 4.517 1.00 0.00 O ATOM 0 HA SER A 2 -2.747 3.995 4.891 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.108 4.383 3.008 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.899 3.122 2.873 1.00 0.00 H new ATOM 0 HG SER A 2 -5.281 2.078 4.146 1.00 0.00 H new ATOM 24 N MET A 3 -1.301 4.884 2.998 1.00 0.00 N ATOM 25 CA MET A 3 -0.301 5.537 2.092 1.00 0.00 C ATOM 26 C MET A 3 -0.675 5.316 0.582 1.00 0.00 C ATOM 27 O MET A 3 -1.065 6.299 -0.060 1.00 0.00 O ATOM 28 CB MET A 3 1.141 5.218 2.648 1.00 0.00 C ATOM 29 CG MET A 3 2.381 5.204 1.728 1.00 0.00 C ATOM 30 SD MET A 3 2.448 6.664 0.649 1.00 0.00 S ATOM 31 CE MET A 3 2.381 5.951 -1.014 1.00 0.00 C ATOM 0 H MET A 3 -0.994 3.978 3.352 1.00 0.00 H new ATOM 0 HA MET A 3 -0.313 6.627 2.098 1.00 0.00 H new ATOM 0 HB2 MET A 3 1.342 5.942 3.438 1.00 0.00 H new ATOM 0 HB3 MET A 3 1.087 4.237 3.121 1.00 0.00 H new ATOM 0 HG2 MET A 3 3.284 5.163 2.338 1.00 0.00 H new ATOM 0 HG3 MET A 3 2.368 4.302 1.116 1.00 0.00 H new ATOM 0 HE1 MET A 3 2.045 6.709 -1.722 1.00 0.00 H new ATOM 0 HE2 MET A 3 3.373 5.602 -1.300 1.00 0.00 H new ATOM 0 HE3 MET A 3 1.685 5.112 -1.023 1.00 0.00 H new ATOM 41 N LYS A 4 -0.598 4.075 0.049 1.00 0.00 N ATOM 42 CA LYS A 4 -1.154 3.715 -1.303 1.00 0.00 C ATOM 43 C LYS A 4 -2.721 3.813 -1.473 1.00 0.00 C ATOM 44 O LYS A 4 -3.206 3.703 -2.604 1.00 0.00 O ATOM 45 CB LYS A 4 -0.674 2.299 -1.726 1.00 0.00 C ATOM 46 CG LYS A 4 0.849 2.100 -2.021 1.00 0.00 C ATOM 47 CD LYS A 4 1.281 0.717 -2.566 1.00 0.00 C ATOM 48 CE LYS A 4 1.404 -0.422 -1.529 1.00 0.00 C ATOM 49 NZ LYS A 4 1.724 -1.697 -2.188 1.00 0.00 N ATOM 0 H LYS A 4 -0.155 3.291 0.529 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.756 4.488 -1.960 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.956 1.601 -0.938 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.228 2.011 -2.619 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.158 2.859 -2.739 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.401 2.289 -1.100 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.563 0.410 -3.327 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.244 0.831 -3.064 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.180 -0.177 -0.804 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.470 -0.518 -0.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.802 -2.448 -1.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.970 -1.938 -2.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.627 -1.608 -2.696 1.00 0.00 H new ATOM 63 N LEU A 5 -3.501 4.015 -0.374 1.00 0.00 N ATOM 64 CA LEU A 5 -5.004 3.915 -0.284 1.00 0.00 C ATOM 65 C LEU A 5 -5.519 2.455 -0.508 1.00 0.00 C ATOM 66 O LEU A 5 -6.132 2.094 -1.520 1.00 0.00 O ATOM 67 CB LEU A 5 -5.790 5.019 -1.075 1.00 0.00 C ATOM 68 CG LEU A 5 -5.644 6.517 -0.586 1.00 0.00 C ATOM 69 CD1 LEU A 5 -5.828 7.536 -1.736 1.00 0.00 C ATOM 70 CD2 LEU A 5 -6.577 6.888 0.599 1.00 0.00 C ATOM 0 H LEU A 5 -3.087 4.265 0.524 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.247 4.154 0.751 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.474 4.974 -2.117 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.848 4.760 -1.051 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.619 6.579 -0.221 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.718 8.548 -1.346 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.074 7.359 -2.503 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.821 7.420 -2.169 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.417 7.930 0.875 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.616 6.747 0.302 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.353 6.248 1.452 1.00 0.00 H new ATOM 82 N SER A 6 -5.149 1.625 0.492 1.00 0.00 N ATOM 83 CA SER A 6 -5.314 0.147 0.547 1.00 0.00 C ATOM 84 C SER A 6 -5.220 -0.291 2.084 1.00 0.00 C ATOM 85 O SER A 6 -5.172 0.598 2.940 1.00 0.00 O ATOM 86 CB SER A 6 -4.261 -0.534 -0.372 1.00 0.00 C ATOM 87 OG SER A 6 -4.464 -0.134 -1.720 1.00 0.00 O ATOM 0 H SER A 6 -4.700 1.985 1.334 1.00 0.00 H new ATOM 0 HA SER A 6 -6.283 -0.175 0.167 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.255 -0.263 -0.051 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.340 -1.618 -0.289 1.00 0.00 H new ATOM 0 HG SER A 6 -3.796 -0.565 -2.293 1.00 0.00 H new ATOM 93 N PHE A 7 -5.179 -1.527 2.664 1.00 0.00 N ATOM 94 CA PHE A 7 -5.403 -2.854 2.017 1.00 0.00 C ATOM 95 C PHE A 7 -6.494 -3.646 2.815 1.00 0.00 C ATOM 96 O PHE A 7 -7.555 -3.935 2.254 1.00 0.00 O ATOM 97 CB PHE A 7 -4.122 -3.712 1.716 1.00 0.00 C ATOM 98 CG PHE A 7 -2.721 -3.129 1.423 1.00 0.00 C ATOM 99 CD1 PHE A 7 -1.922 -2.697 2.478 1.00 0.00 C ATOM 100 CD2 PHE A 7 -2.163 -3.213 0.152 1.00 0.00 C ATOM 101 CE1 PHE A 7 -0.609 -2.332 2.258 1.00 0.00 C ATOM 102 CE2 PHE A 7 -0.859 -2.815 -0.067 1.00 0.00 C ATOM 103 CZ PHE A 7 -0.084 -2.370 0.983 1.00 0.00 C ATOM 0 H PHE A 7 -4.976 -1.628 3.658 1.00 0.00 H new ATOM 0 HA PHE A 7 -5.763 -2.636 1.012 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -3.998 -4.378 2.570 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -4.373 -4.337 0.859 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -2.332 -2.647 3.476 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.753 -3.592 -0.669 1.00 0.00 H new ATOM 0 HE1 PHE A 7 0.008 -2.016 3.086 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -0.445 -2.852 -1.064 1.00 0.00 H new ATOM 0 HZ PHE A 7 0.933 -2.052 0.807 1.00 0.00 H new ATOM 113 N ARG A 8 -6.174 -4.053 4.064 1.00 0.00 N ATOM 114 CA ARG A 8 -6.761 -5.214 4.775 1.00 0.00 C ATOM 115 C ARG A 8 -6.466 -4.858 6.282 1.00 0.00 C ATOM 116 O ARG A 8 -7.458 -4.620 6.969 1.00 0.00 O ATOM 117 CB ARG A 8 -6.298 -6.686 4.419 1.00 0.00 C ATOM 118 CG ARG A 8 -5.254 -7.023 3.322 1.00 0.00 C ATOM 119 CD ARG A 8 -5.745 -6.955 1.872 1.00 0.00 C ATOM 120 NE ARG A 8 -4.608 -7.098 0.921 1.00 0.00 N ATOM 121 CZ ARG A 8 -4.273 -8.211 0.216 1.00 0.00 C ATOM 122 NH1 ARG A 8 -4.923 -9.384 0.237 1.00 0.00 N ATOM 123 NH2 ARG A 8 -3.211 -8.129 -0.564 1.00 0.00 N ATOM 0 H ARG A 8 -5.476 -3.566 4.625 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.805 -5.309 4.475 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.918 -7.118 5.345 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.203 -7.235 4.158 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.412 -6.340 3.430 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.875 -8.028 3.508 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.476 -7.744 1.693 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.252 -6.006 1.699 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.020 -6.276 0.784 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.751 -9.498 0.822 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.589 -10.162 -0.332 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.683 -7.258 -0.617 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.918 -8.937 -1.114 1.00 0.00 H new ATOM 137 N ALA A 9 -5.259 -4.747 6.934 1.00 0.00 N ATOM 138 CA ALA A 9 -3.885 -4.879 6.363 1.00 0.00 C ATOM 139 C ALA A 9 -3.002 -5.906 7.132 1.00 0.00 C ATOM 140 O ALA A 9 -3.395 -6.488 8.149 1.00 0.00 O ATOM 141 CB ALA A 9 -3.315 -3.451 6.269 1.00 0.00 C ATOM 0 H ALA A 9 -5.227 -4.551 7.934 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.906 -5.315 5.364 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.307 -3.488 5.856 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.951 -2.847 5.621 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.283 -3.006 7.263 1.00 0.00 H new ATOM 202 N GLY A 13 1.054 -2.580 8.555 1.00 0.00 N ATOM 203 CA GLY A 13 1.211 -3.518 9.693 1.00 0.00 C ATOM 204 C GLY A 13 0.206 -4.657 9.527 1.00 0.00 C ATOM 205 O GLY A 13 0.152 -5.291 8.465 1.00 0.00 O ATOM 0 HA2 GLY A 13 2.227 -3.911 9.722 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.043 -2.999 10.637 1.00 0.00 H new ATOM 209 N PHE A 14 -0.523 -4.950 10.620 1.00 0.00 N ATOM 210 CA PHE A 14 -1.324 -6.213 10.773 1.00 0.00 C ATOM 211 C PHE A 14 -2.702 -5.919 11.473 1.00 0.00 C ATOM 212 O PHE A 14 -3.124 -6.645 12.385 1.00 0.00 O ATOM 213 CB PHE A 14 -0.459 -7.334 11.485 1.00 0.00 C ATOM 214 CG PHE A 14 1.054 -7.428 11.152 1.00 0.00 C ATOM 215 CD1 PHE A 14 1.465 -7.897 9.912 1.00 0.00 C ATOM 216 CD2 PHE A 14 1.926 -6.647 11.906 1.00 0.00 C ATOM 217 CE1 PHE A 14 2.650 -7.450 9.373 1.00 0.00 C ATOM 218 CE2 PHE A 14 3.104 -6.202 11.360 1.00 0.00 C ATOM 219 CZ PHE A 14 3.441 -6.562 10.074 1.00 0.00 C ATOM 0 H PHE A 14 -0.584 -4.330 11.428 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.576 -6.610 9.789 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -0.553 -7.191 12.561 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -0.910 -8.298 11.251 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.858 -8.609 9.373 1.00 0.00 H new ATOM 0 HD2 PHE A 14 1.674 -6.390 12.924 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.962 -7.795 8.398 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.764 -5.572 11.937 1.00 0.00 H new ATOM 0 HZ PHE A 14 4.326 -6.149 9.613 1.00 0.00 H new ATOM 229 N ARG A 15 -3.397 -4.824 11.054 1.00 0.00 N ATOM 230 CA ARG A 15 -4.404 -4.121 11.916 1.00 0.00 C ATOM 231 C ARG A 15 -5.584 -3.623 11.016 1.00 0.00 C ATOM 232 O ARG A 15 -6.644 -4.254 11.096 1.00 0.00 O ATOM 233 CB ARG A 15 -3.837 -3.038 12.916 1.00 0.00 C ATOM 234 CG ARG A 15 -2.513 -3.294 13.705 1.00 0.00 C ATOM 235 CD ARG A 15 -1.273 -2.595 13.116 1.00 0.00 C ATOM 236 NE ARG A 15 -0.049 -3.018 13.843 1.00 0.00 N ATOM 237 CZ ARG A 15 1.197 -2.495 13.707 1.00 0.00 C ATOM 238 NH1 ARG A 15 1.552 -1.499 12.883 1.00 0.00 N ATOM 239 NH2 ARG A 15 2.149 -3.017 14.458 1.00 0.00 N ATOM 0 H ARG A 15 -3.283 -4.407 10.130 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.784 -4.856 12.625 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.698 -2.118 12.347 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.616 -2.843 13.653 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.648 -2.961 14.734 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.327 -4.367 13.739 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.178 -2.839 12.058 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.390 -1.513 13.185 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.155 -3.780 14.513 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.854 -1.061 12.282 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.520 -1.179 12.857 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.931 -3.777 15.102 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.102 -2.660 14.394 1.00 0.00 H new ATOM 253 N GLY A 16 -5.431 -2.545 10.188 1.00 0.00 N ATOM 254 CA GLY A 16 -6.511 -1.998 9.333 1.00 0.00 C ATOM 255 C GLY A 16 -7.565 -1.180 10.151 1.00 0.00 C ATOM 256 O GLY A 16 -8.264 -1.918 10.857 1.00 0.00 O ATOM 0 H GLY A 16 -4.551 -2.037 10.101 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -6.074 -1.358 8.566 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -7.012 -2.817 8.817 1.00 0.00 H new ATOM 260 N PRO A 17 -7.772 0.192 10.151 1.00 0.00 N ATOM 261 CA PRO A 17 -7.061 1.209 9.315 1.00 0.00 C ATOM 262 C PRO A 17 -5.742 1.756 9.959 1.00 0.00 C ATOM 263 O PRO A 17 -5.589 1.713 11.186 1.00 0.00 O ATOM 264 CB PRO A 17 -8.170 2.260 9.109 1.00 0.00 C ATOM 265 CG PRO A 17 -9.039 2.237 10.360 1.00 0.00 C ATOM 266 CD PRO A 17 -8.956 0.788 10.815 1.00 0.00 C ATOM 0 HA PRO A 17 -6.666 0.816 8.378 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.740 3.250 8.955 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -8.762 2.029 8.223 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -8.665 2.920 11.122 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -10.065 2.533 10.143 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -8.860 0.729 11.899 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -9.863 0.247 10.545 1.00 0.00 H new ATOM 274 N GLY A 18 -4.846 2.290 9.103 1.00 0.00 N ATOM 275 CA GLY A 18 -3.597 2.963 9.536 1.00 0.00 C ATOM 276 C GLY A 18 -2.733 3.551 8.357 1.00 0.00 C ATOM 277 O GLY A 18 -3.254 3.486 7.237 1.00 0.00 O ATOM 0 H GLY A 18 -4.966 2.268 8.090 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.853 3.771 10.221 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.990 2.251 10.095 1.00 0.00 H new ATOM 281 N PRO A 19 -1.415 3.986 8.466 1.00 0.00 N ATOM 282 CA PRO A 19 -0.500 4.112 7.291 1.00 0.00 C ATOM 283 C PRO A 19 0.719 3.101 7.053 1.00 0.00 C ATOM 284 O PRO A 19 1.578 3.488 6.256 1.00 0.00 O ATOM 285 CB PRO A 19 -0.060 5.574 7.509 1.00 0.00 C ATOM 286 CG PRO A 19 0.100 5.776 9.016 1.00 0.00 C ATOM 287 CD PRO A 19 -0.894 4.787 9.614 1.00 0.00 C ATOM 0 HA PRO A 19 -1.014 3.837 6.370 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.878 5.775 6.992 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.801 6.264 7.105 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.119 5.569 9.343 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.127 6.801 9.310 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.411 4.145 10.351 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.703 5.308 10.126 1.00 0.00 H new ATOM 295 N GLN A 20 1.044 1.870 7.555 1.00 0.00 N ATOM 296 CA GLN A 20 0.202 0.839 8.237 1.00 0.00 C ATOM 297 C GLN A 20 -0.925 0.207 7.353 1.00 0.00 C ATOM 298 O GLN A 20 -0.969 -1.016 7.204 1.00 0.00 O ATOM 299 CB GLN A 20 -0.126 1.179 9.724 1.00 0.00 C ATOM 300 CG GLN A 20 -0.542 0.031 10.675 1.00 0.00 C ATOM 301 CD GLN A 20 -2.049 -0.260 10.715 1.00 0.00 C ATOM 302 OE1 GLN A 20 -2.771 0.282 11.550 1.00 0.00 O ATOM 303 NE2 GLN A 20 -2.554 -1.108 9.835 1.00 0.00 N ATOM 0 H GLN A 20 2.007 1.542 7.483 1.00 0.00 H new ATOM 0 HA GLN A 20 0.840 -0.037 8.355 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.751 1.662 10.154 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -0.929 1.916 9.725 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -0.019 -0.877 10.375 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -0.207 0.274 11.683 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.946 -1.552 9.147 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.552 -1.318 9.844 1.00 0.00 H new ATOM 312 N LEU A 21 -1.815 1.027 6.771 1.00 0.00 N ATOM 313 CA LEU A 21 -2.863 0.689 5.757 1.00 0.00 C ATOM 314 C LEU A 21 -4.037 -0.124 6.326 1.00 0.00 C ATOM 315 O LEU A 21 -4.021 -0.701 7.409 1.00 0.00 O ATOM 316 CB LEU A 21 -2.292 0.165 4.379 1.00 0.00 C ATOM 317 CG LEU A 21 -1.556 1.250 3.487 1.00 0.00 C ATOM 318 CD1 LEU A 21 -0.041 1.350 3.790 1.00 0.00 C ATOM 319 CD2 LEU A 21 -1.788 1.080 1.977 1.00 0.00 C ATOM 320 OXT LEU A 21 -5.121 -0.103 5.486 1.00 0.00 O ATOM 0 H LEU A 21 -1.834 2.020 7.005 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.312 1.646 5.492 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.594 -0.648 4.581 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.115 -0.257 3.802 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.024 2.191 3.776 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.409 2.108 3.149 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.104 1.625 4.835 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.432 0.387 3.600 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.252 1.860 1.436 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.423 0.103 1.661 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.854 1.156 1.762 1.00 0.00 H new