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 180:sc= 0 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -170:sc= 0.0532 (180deg=0.0383) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -2.32! K(o=-2.3!,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 13 N SER A 2 -0.858 5.182 2.797 1.00 0.00 N ATOM 14 CA SER A 2 -1.375 6.107 3.850 1.00 0.00 C ATOM 15 C SER A 2 -2.939 6.163 3.851 1.00 0.00 C ATOM 16 O SER A 2 -3.550 7.207 3.586 1.00 0.00 O ATOM 17 CB SER A 2 -0.685 7.481 3.681 1.00 0.00 C ATOM 18 OG SER A 2 -1.130 8.370 4.695 1.00 0.00 O ATOM 0 HA SER A 2 -1.122 5.735 4.843 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.397 7.364 3.736 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.911 7.894 2.698 1.00 0.00 H new ATOM 0 HG SER A 2 -0.689 9.238 4.585 1.00 0.00 H new ATOM 24 N MET A 3 -3.591 5.018 4.215 1.00 0.00 N ATOM 25 CA MET A 3 -5.063 4.872 4.458 1.00 0.00 C ATOM 26 C MET A 3 -5.964 5.227 3.231 1.00 0.00 C ATOM 27 O MET A 3 -5.680 6.199 2.528 1.00 0.00 O ATOM 28 CB MET A 3 -5.563 5.476 5.815 1.00 0.00 C ATOM 29 CG MET A 3 -5.550 7.010 6.022 1.00 0.00 C ATOM 30 SD MET A 3 -6.705 7.483 7.337 1.00 0.00 S ATOM 31 CE MET A 3 -8.276 7.648 6.449 1.00 0.00 C ATOM 0 H MET A 3 -3.090 4.140 4.352 1.00 0.00 H new ATOM 0 HA MET A 3 -5.194 3.797 4.581 1.00 0.00 H new ATOM 0 HB2 MET A 3 -6.588 5.136 5.965 1.00 0.00 H new ATOM 0 HB3 MET A 3 -4.961 5.035 6.609 1.00 0.00 H new ATOM 0 HG2 MET A 3 -4.543 7.340 6.278 1.00 0.00 H new ATOM 0 HG3 MET A 3 -5.823 7.511 5.093 1.00 0.00 H new ATOM 0 HE1 MET A 3 -9.061 7.935 7.149 1.00 0.00 H new ATOM 0 HE2 MET A 3 -8.180 8.413 5.678 1.00 0.00 H new ATOM 0 HE3 MET A 3 -8.534 6.696 5.985 1.00 0.00 H new ATOM 41 N LYS A 4 -7.043 4.433 2.992 1.00 0.00 N ATOM 42 CA LYS A 4 -8.027 4.591 1.857 1.00 0.00 C ATOM 43 C LYS A 4 -7.354 4.714 0.436 1.00 0.00 C ATOM 44 O LYS A 4 -7.411 5.764 -0.221 1.00 0.00 O ATOM 45 CB LYS A 4 -9.113 5.696 2.126 1.00 0.00 C ATOM 46 CG LYS A 4 -10.120 5.544 3.304 1.00 0.00 C ATOM 47 CD LYS A 4 -11.303 4.551 3.154 1.00 0.00 C ATOM 48 CE LYS A 4 -11.026 3.111 3.616 1.00 0.00 C ATOM 49 NZ LYS A 4 -12.223 2.270 3.451 1.00 0.00 N ATOM 0 H LYS A 4 -7.269 3.641 3.593 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.569 3.646 1.827 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -8.584 6.638 2.274 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -9.699 5.800 1.213 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -9.553 5.250 4.187 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -10.540 6.529 3.508 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -12.152 4.937 3.718 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.602 4.526 2.106 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.200 2.692 3.041 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -10.718 3.113 4.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.072 1.355 3.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.043 2.746 3.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.401 2.114 2.438 1.00 0.00 H new ATOM 63 N LEU A 5 -6.677 3.621 0.002 1.00 0.00 N ATOM 64 CA LEU A 5 -5.875 3.578 -1.262 1.00 0.00 C ATOM 65 C LEU A 5 -5.975 2.146 -1.868 1.00 0.00 C ATOM 66 O LEU A 5 -6.614 2.007 -2.916 1.00 0.00 O ATOM 67 CB LEU A 5 -4.388 4.094 -1.138 1.00 0.00 C ATOM 68 CG LEU A 5 -4.047 5.478 -0.491 1.00 0.00 C ATOM 69 CD1 LEU A 5 -2.543 5.603 -0.139 1.00 0.00 C ATOM 70 CD2 LEU A 5 -4.488 6.714 -1.321 1.00 0.00 C ATOM 0 H LEU A 5 -6.668 2.739 0.515 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.315 4.302 -1.948 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.838 3.339 -0.576 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.973 4.106 -2.146 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.641 5.487 0.423 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.354 6.579 0.307 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.269 4.821 0.569 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.947 5.497 -1.045 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.209 7.626 -0.792 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.996 6.694 -2.293 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.569 6.692 -1.461 1.00 0.00 H new ATOM 82 N SER A 6 -5.377 1.115 -1.212 1.00 0.00 N ATOM 83 CA SER A 6 -5.479 -0.312 -1.603 1.00 0.00 C ATOM 84 C SER A 6 -6.347 -1.144 -0.619 1.00 0.00 C ATOM 85 O SER A 6 -7.287 -1.791 -1.093 1.00 0.00 O ATOM 86 CB SER A 6 -4.057 -0.852 -1.836 1.00 0.00 C ATOM 87 OG SER A 6 -4.109 -2.214 -2.237 1.00 0.00 O ATOM 0 H SER A 6 -4.801 1.258 -0.382 1.00 0.00 H new ATOM 0 HA SER A 6 -6.025 -0.407 -2.541 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.556 -0.259 -2.601 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.470 -0.756 -0.923 1.00 0.00 H new ATOM 0 HG SER A 6 -3.199 -2.547 -2.384 1.00 0.00 H new ATOM 93 N PHE A 7 -6.097 -1.100 0.726 1.00 0.00 N ATOM 94 CA PHE A 7 -6.998 -1.613 1.796 1.00 0.00 C ATOM 95 C PHE A 7 -7.216 -3.168 1.782 1.00 0.00 C ATOM 96 O PHE A 7 -7.170 -3.748 0.697 1.00 0.00 O ATOM 97 CB PHE A 7 -8.332 -0.806 2.004 1.00 0.00 C ATOM 98 CG PHE A 7 -8.666 -0.187 3.400 1.00 0.00 C ATOM 99 CD1 PHE A 7 -7.833 0.762 3.987 1.00 0.00 C ATOM 100 CD2 PHE A 7 -9.855 -0.503 4.054 1.00 0.00 C ATOM 101 CE1 PHE A 7 -8.165 1.356 5.189 1.00 0.00 C ATOM 102 CE2 PHE A 7 -10.185 0.092 5.256 1.00 0.00 C ATOM 103 CZ PHE A 7 -9.342 1.022 5.823 1.00 0.00 C ATOM 0 H PHE A 7 -5.239 -0.695 1.100 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.419 -1.412 2.697 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -8.333 0.009 1.280 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -9.156 -1.469 1.739 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -6.912 1.038 3.494 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -10.529 -1.224 3.615 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -7.501 2.083 5.633 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -11.107 -0.173 5.753 1.00 0.00 H new ATOM 0 HZ PHE A 7 -9.603 1.488 6.762 1.00 0.00 H new ATOM 113 N ARG A 8 -7.420 -3.962 2.868 1.00 0.00 N ATOM 114 CA ARG A 8 -7.762 -3.541 4.266 1.00 0.00 C ATOM 115 C ARG A 8 -6.556 -2.829 4.960 1.00 0.00 C ATOM 116 O ARG A 8 -6.781 -1.694 5.377 1.00 0.00 O ATOM 117 CB ARG A 8 -8.316 -4.684 5.164 1.00 0.00 C ATOM 118 CG ARG A 8 -9.645 -5.385 4.795 1.00 0.00 C ATOM 119 CD ARG A 8 -10.943 -4.538 4.846 1.00 0.00 C ATOM 120 NE ARG A 8 -11.193 -3.841 3.553 1.00 0.00 N ATOM 121 CZ ARG A 8 -12.033 -4.243 2.563 1.00 0.00 C ATOM 122 NH1 ARG A 8 -12.797 -5.344 2.575 1.00 0.00 N ATOM 123 NH2 ARG A 8 -12.102 -3.478 1.489 1.00 0.00 N ATOM 0 H ARG A 8 -7.347 -4.977 2.792 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.580 -2.829 4.153 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.547 -5.455 5.218 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.432 -4.279 6.169 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -9.545 -5.785 3.786 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.773 -6.236 5.464 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -11.790 -5.182 5.083 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -10.868 -3.803 5.648 1.00 0.00 H new ATOM 0 HE ARG A 8 -10.681 -2.973 3.395 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -12.779 -5.968 3.381 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -13.396 -5.558 1.778 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -11.540 -2.629 1.431 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -12.718 -3.736 0.718 1.00 0.00 H new ATOM 137 N ALA A 9 -5.277 -3.257 5.080 1.00 0.00 N ATOM 138 CA ALA A 9 -4.782 -4.662 4.943 1.00 0.00 C ATOM 139 C ALA A 9 -4.688 -5.436 6.297 1.00 0.00 C ATOM 140 O ALA A 9 -3.747 -6.193 6.559 1.00 0.00 O ATOM 141 CB ALA A 9 -3.435 -4.504 4.220 1.00 0.00 C ATOM 0 H ALA A 9 -4.519 -2.606 5.285 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.477 -5.289 4.384 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.985 -5.486 4.070 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.595 -4.026 3.253 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.768 -3.888 4.823 1.00 0.00 H new ATOM 202 N GLY A 13 -1.692 -1.923 11.954 1.00 0.00 N ATOM 203 CA GLY A 13 -0.248 -1.754 12.280 1.00 0.00 C ATOM 204 C GLY A 13 0.874 -2.353 11.407 1.00 0.00 C ATOM 205 O GLY A 13 1.985 -1.816 11.454 1.00 0.00 O ATOM 0 HA2 GLY A 13 -0.063 -0.681 12.332 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.107 -2.151 13.285 1.00 0.00 H new ATOM 209 N PHE A 14 0.639 -3.485 10.722 1.00 0.00 N ATOM 210 CA PHE A 14 1.690 -4.536 10.479 1.00 0.00 C ATOM 211 C PHE A 14 1.899 -4.959 8.989 1.00 0.00 C ATOM 212 O PHE A 14 2.901 -5.623 8.703 1.00 0.00 O ATOM 213 CB PHE A 14 1.452 -5.802 11.396 1.00 0.00 C ATOM 214 CG PHE A 14 0.444 -5.723 12.566 1.00 0.00 C ATOM 215 CD1 PHE A 14 0.772 -5.029 13.725 1.00 0.00 C ATOM 216 CD2 PHE A 14 -0.884 -6.024 12.309 1.00 0.00 C ATOM 217 CE1 PHE A 14 -0.224 -4.553 14.545 1.00 0.00 C ATOM 218 CE2 PHE A 14 -1.872 -5.549 13.131 1.00 0.00 C ATOM 219 CZ PHE A 14 -1.546 -4.764 14.216 1.00 0.00 C ATOM 0 H PHE A 14 -0.269 -3.713 10.317 1.00 0.00 H new ATOM 0 HA PHE A 14 2.624 -4.048 10.756 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.135 -6.619 10.747 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.417 -6.085 11.816 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.808 -4.864 13.981 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.141 -6.636 11.457 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.029 -4.014 15.446 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.905 -5.789 12.929 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.328 -4.313 14.810 1.00 0.00 H new ATOM 229 N ARG A 15 0.946 -4.648 8.085 1.00 0.00 N ATOM 230 CA ARG A 15 0.581 -5.535 6.935 1.00 0.00 C ATOM 231 C ARG A 15 0.541 -4.776 5.567 1.00 0.00 C ATOM 232 O ARG A 15 1.123 -5.309 4.616 1.00 0.00 O ATOM 233 CB ARG A 15 -0.769 -6.253 7.231 1.00 0.00 C ATOM 234 CG ARG A 15 -0.855 -7.167 8.483 1.00 0.00 C ATOM 235 CD ARG A 15 -2.275 -7.627 8.809 1.00 0.00 C ATOM 236 NE ARG A 15 -2.264 -8.549 9.971 1.00 0.00 N ATOM 237 CZ ARG A 15 -3.300 -8.806 10.810 1.00 0.00 C ATOM 238 NH1 ARG A 15 -4.525 -8.266 10.743 1.00 0.00 N ATOM 239 NH2 ARG A 15 -3.080 -9.670 11.784 1.00 0.00 N ATOM 0 H ARG A 15 0.405 -3.784 8.122 1.00 0.00 H new ATOM 0 HA ARG A 15 1.368 -6.283 6.833 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.540 -5.488 7.324 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.023 -6.857 6.360 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.225 -8.043 8.327 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.449 -6.632 9.342 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.903 -6.763 9.027 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.710 -8.127 7.944 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.390 -9.040 10.159 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.746 -7.593 10.009 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.236 -8.528 11.426 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.164 -10.110 11.879 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.826 -9.898 12.442 1.00 0.00 H new ATOM 253 N GLY A 16 -0.112 -3.583 5.462 1.00 0.00 N ATOM 254 CA GLY A 16 -0.207 -2.782 4.222 1.00 0.00 C ATOM 255 C GLY A 16 1.117 -2.185 3.622 1.00 0.00 C ATOM 256 O GLY A 16 1.161 -2.328 2.394 1.00 0.00 O ATOM 0 H GLY A 16 -0.591 -3.151 6.252 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.668 -3.406 3.457 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.890 -1.954 4.412 1.00 0.00 H new ATOM 260 N PRO A 17 2.140 -1.508 4.278 1.00 0.00 N ATOM 261 CA PRO A 17 2.397 -1.468 5.750 1.00 0.00 C ATOM 262 C PRO A 17 1.460 -0.501 6.531 1.00 0.00 C ATOM 263 O PRO A 17 1.092 0.555 6.003 1.00 0.00 O ATOM 264 CB PRO A 17 3.893 -1.127 5.850 1.00 0.00 C ATOM 265 CG PRO A 17 4.231 -0.363 4.578 1.00 0.00 C ATOM 266 CD PRO A 17 3.315 -0.992 3.540 1.00 0.00 C ATOM 0 HA PRO A 17 2.166 -2.416 6.236 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.098 -0.524 6.734 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.495 -2.032 5.934 1.00 0.00 H new ATOM 0 HG2 PRO A 17 4.042 0.705 4.688 1.00 0.00 H new ATOM 0 HG3 PRO A 17 5.281 -0.475 4.308 1.00 0.00 H new ATOM 0 HD2 PRO A 17 3.013 -0.258 2.793 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.824 -1.796 3.009 1.00 0.00 H new ATOM 274 N GLY A 18 1.138 -0.879 7.789 1.00 0.00 N ATOM 275 CA GLY A 18 0.391 -0.023 8.749 1.00 0.00 C ATOM 276 C GLY A 18 1.253 0.613 9.909 1.00 0.00 C ATOM 277 O GLY A 18 2.464 0.349 9.882 1.00 0.00 O ATOM 0 H GLY A 18 1.389 -1.790 8.172 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.088 0.783 8.193 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.405 -0.619 9.196 1.00 0.00 H new ATOM 281 N PRO A 19 0.762 1.433 10.924 1.00 0.00 N ATOM 282 CA PRO A 19 -0.663 1.802 11.176 1.00 0.00 C ATOM 283 C PRO A 19 -1.151 2.886 10.200 1.00 0.00 C ATOM 284 O PRO A 19 -0.451 3.879 9.984 1.00 0.00 O ATOM 285 CB PRO A 19 -0.716 2.294 12.625 1.00 0.00 C ATOM 286 CG PRO A 19 0.637 1.948 13.236 1.00 0.00 C ATOM 287 CD PRO A 19 1.596 1.905 12.051 1.00 0.00 C ATOM 0 HA PRO A 19 -1.323 0.949 11.019 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.900 3.368 12.666 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.526 1.811 13.172 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.944 2.696 13.967 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.604 0.990 13.754 1.00 0.00 H new ATOM 0 HD2 PRO A 19 2.021 2.888 11.847 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.431 1.229 12.239 1.00 0.00 H new ATOM 295 N GLN A 20 -2.355 2.669 9.637 1.00 0.00 N ATOM 296 CA GLN A 20 -2.964 3.419 8.479 1.00 0.00 C ATOM 297 C GLN A 20 -3.904 2.425 7.721 1.00 0.00 C ATOM 298 O GLN A 20 -5.067 2.772 7.504 1.00 0.00 O ATOM 299 CB GLN A 20 -2.090 4.266 7.463 1.00 0.00 C ATOM 300 CG GLN A 20 -0.925 3.545 6.720 1.00 0.00 C ATOM 301 CD GLN A 20 0.475 3.985 7.162 1.00 0.00 C ATOM 302 OE1 GLN A 20 0.868 5.137 6.990 1.00 0.00 O ATOM 303 NE2 GLN A 20 1.238 3.080 7.743 1.00 0.00 N ATOM 0 H GLN A 20 -2.974 1.934 9.981 1.00 0.00 H new ATOM 0 HA GLN A 20 -3.458 4.253 8.977 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -2.761 4.679 6.710 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.666 5.109 8.009 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -1.021 2.470 6.875 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -1.028 3.723 5.650 1.00 0.00 H new ATOM 0 HE21 GLN A 20 0.891 2.130 7.876 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.175 3.330 8.060 1.00 0.00 H new ATOM 312 N LEU A 21 -3.382 1.253 7.259 1.00 0.00 N ATOM 313 CA LEU A 21 -4.142 0.224 6.499 1.00 0.00 C ATOM 314 C LEU A 21 -3.344 -1.088 6.643 1.00 0.00 C ATOM 315 O LEU A 21 -2.867 -1.732 5.711 1.00 0.00 O ATOM 316 CB LEU A 21 -4.536 0.612 5.021 1.00 0.00 C ATOM 317 CG LEU A 21 -3.536 1.254 3.984 1.00 0.00 C ATOM 318 CD1 LEU A 21 -2.306 0.391 3.609 1.00 0.00 C ATOM 319 CD2 LEU A 21 -4.271 1.689 2.691 1.00 0.00 C ATOM 320 OXT LEU A 21 -3.239 -1.480 7.956 1.00 0.00 O ATOM 0 H LEU A 21 -2.406 0.995 7.408 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.139 0.113 6.925 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.913 -0.299 4.557 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -5.377 1.301 5.100 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.138 2.119 4.514 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.688 0.930 2.891 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.722 0.182 4.505 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.641 -0.547 3.167 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.555 2.128 1.996 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.740 0.820 2.229 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -5.036 2.426 2.937 1.00 0.00 H new