USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=2 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= -0.292 USER MOD Single : A 3 MET CE :methyl 180:sc= -0.253 (180deg=-0.253) 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= -0.21 X(o=-0.21,f=0) USER MOD ----------------------------------------------------------------- ATOM 13 N SER A 2 -1.719 6.399 4.432 1.00 0.00 N ATOM 14 CA SER A 2 -0.757 5.899 3.409 1.00 0.00 C ATOM 15 C SER A 2 -0.869 4.353 3.179 1.00 0.00 C ATOM 16 O SER A 2 -1.280 3.657 4.104 1.00 0.00 O ATOM 17 CB SER A 2 0.691 6.298 3.731 1.00 0.00 C ATOM 18 OG SER A 2 1.119 5.710 4.947 1.00 0.00 O ATOM 0 HA SER A 2 -1.038 6.387 2.476 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.348 5.984 2.920 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.767 7.383 3.801 1.00 0.00 H new ATOM 0 HG SER A 2 2.044 5.976 5.131 1.00 0.00 H new ATOM 24 N MET A 3 -0.599 3.650 2.045 1.00 0.00 N ATOM 25 CA MET A 3 0.118 4.126 0.807 1.00 0.00 C ATOM 26 C MET A 3 -0.710 3.890 -0.503 1.00 0.00 C ATOM 27 O MET A 3 -1.020 4.873 -1.186 1.00 0.00 O ATOM 28 CB MET A 3 1.618 3.672 0.872 1.00 0.00 C ATOM 29 CG MET A 3 2.014 2.232 0.483 1.00 0.00 C ATOM 30 SD MET A 3 2.005 2.082 -1.316 1.00 0.00 S ATOM 31 CE MET A 3 1.958 0.290 -1.531 1.00 0.00 C ATOM 0 H MET A 3 -0.889 2.676 1.955 1.00 0.00 H new ATOM 0 HA MET A 3 0.186 5.213 0.768 1.00 0.00 H new ATOM 0 HB2 MET A 3 2.187 4.347 0.233 1.00 0.00 H new ATOM 0 HB3 MET A 3 1.961 3.836 1.894 1.00 0.00 H new ATOM 0 HG2 MET A 3 3.003 1.995 0.875 1.00 0.00 H new ATOM 0 HG3 MET A 3 1.317 1.519 0.923 1.00 0.00 H new ATOM 0 HE1 MET A 3 1.949 0.051 -2.594 1.00 0.00 H new ATOM 0 HE2 MET A 3 2.838 -0.155 -1.067 1.00 0.00 H new ATOM 0 HE3 MET A 3 1.059 -0.109 -1.062 1.00 0.00 H new ATOM 41 N LYS A 4 -1.077 2.623 -0.818 1.00 0.00 N ATOM 42 CA LYS A 4 -1.982 2.254 -1.931 1.00 0.00 C ATOM 43 C LYS A 4 -3.381 2.133 -1.276 1.00 0.00 C ATOM 44 O LYS A 4 -3.601 1.243 -0.445 1.00 0.00 O ATOM 45 CB LYS A 4 -1.426 0.938 -2.529 1.00 0.00 C ATOM 46 CG LYS A 4 -2.013 0.357 -3.839 1.00 0.00 C ATOM 47 CD LYS A 4 -3.496 -0.100 -3.950 1.00 0.00 C ATOM 48 CE LYS A 4 -3.892 -1.351 -3.145 1.00 0.00 C ATOM 49 NZ LYS A 4 -5.324 -1.647 -3.308 1.00 0.00 N ATOM 0 H LYS A 4 -0.744 1.814 -0.294 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.052 2.964 -2.755 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.359 1.086 -2.693 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.527 0.169 -1.763 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.858 1.109 -4.613 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.399 -0.504 -4.103 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.132 0.726 -3.632 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.718 -0.286 -5.001 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.300 -2.204 -3.476 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.666 -1.196 -2.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -5.568 -2.494 -2.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.886 -0.840 -2.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.531 -1.816 -4.313 1.00 0.00 H new ATOM 63 N LEU A 5 -4.269 3.112 -1.564 1.00 0.00 N ATOM 64 CA LEU A 5 -5.284 3.600 -0.589 1.00 0.00 C ATOM 65 C LEU A 5 -6.477 2.618 -0.484 1.00 0.00 C ATOM 66 O LEU A 5 -6.961 2.090 -1.490 1.00 0.00 O ATOM 67 CB LEU A 5 -5.760 5.063 -0.883 1.00 0.00 C ATOM 68 CG LEU A 5 -4.732 6.254 -0.715 1.00 0.00 C ATOM 69 CD1 LEU A 5 -3.812 6.460 -1.949 1.00 0.00 C ATOM 70 CD2 LEU A 5 -5.423 7.594 -0.358 1.00 0.00 C ATOM 0 H LEU A 5 -4.307 3.585 -2.467 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.791 3.635 0.383 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -6.129 5.089 -1.908 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.611 5.269 -0.233 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.104 5.948 0.122 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.134 7.293 -1.762 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.233 5.554 -2.127 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.422 6.678 -2.825 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.670 8.375 -0.255 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.122 7.865 -1.149 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.964 7.485 0.582 1.00 0.00 H new ATOM 82 N SER A 6 -6.914 2.378 0.783 1.00 0.00 N ATOM 83 CA SER A 6 -7.905 1.341 1.211 1.00 0.00 C ATOM 84 C SER A 6 -7.387 -0.090 0.893 1.00 0.00 C ATOM 85 O SER A 6 -7.439 -0.509 -0.272 1.00 0.00 O ATOM 86 CB SER A 6 -9.340 1.610 0.696 1.00 0.00 C ATOM 87 OG SER A 6 -10.239 0.593 1.119 1.00 0.00 O ATOM 0 H SER A 6 -6.572 2.925 1.573 1.00 0.00 H new ATOM 0 HA SER A 6 -7.995 1.412 2.295 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.684 2.578 1.061 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.334 1.664 -0.393 1.00 0.00 H new ATOM 0 HG SER A 6 -11.138 0.789 0.781 1.00 0.00 H new ATOM 93 N PHE A 7 -6.783 -0.756 1.901 1.00 0.00 N ATOM 94 CA PHE A 7 -5.779 -1.820 1.661 1.00 0.00 C ATOM 95 C PHE A 7 -6.392 -3.173 2.081 1.00 0.00 C ATOM 96 O PHE A 7 -7.300 -3.610 1.365 1.00 0.00 O ATOM 97 CB PHE A 7 -4.410 -1.300 2.192 1.00 0.00 C ATOM 98 CG PHE A 7 -3.187 -2.231 2.022 1.00 0.00 C ATOM 99 CD1 PHE A 7 -2.583 -2.406 0.777 1.00 0.00 C ATOM 100 CD2 PHE A 7 -2.579 -2.796 3.136 1.00 0.00 C ATOM 101 CE1 PHE A 7 -1.410 -3.120 0.657 1.00 0.00 C ATOM 102 CE2 PHE A 7 -1.408 -3.513 3.010 1.00 0.00 C ATOM 103 CZ PHE A 7 -0.818 -3.664 1.774 1.00 0.00 C ATOM 0 H PHE A 7 -6.972 -0.577 2.887 1.00 0.00 H new ATOM 0 HA PHE A 7 -5.518 -2.053 0.629 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.189 -0.357 1.691 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -4.521 -1.079 3.253 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.039 -1.977 -0.103 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -3.028 -2.672 4.110 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -0.955 -3.253 -0.314 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -0.952 -3.957 3.882 1.00 0.00 H new ATOM 0 HZ PHE A 7 0.110 -4.210 1.682 1.00 0.00 H new ATOM 113 N ARG A 8 -5.914 -3.841 3.149 1.00 0.00 N ATOM 114 CA ARG A 8 -6.147 -5.295 3.382 1.00 0.00 C ATOM 115 C ARG A 8 -6.465 -5.447 4.907 1.00 0.00 C ATOM 116 O ARG A 8 -7.598 -5.845 5.177 1.00 0.00 O ATOM 117 CB ARG A 8 -5.002 -6.270 2.904 1.00 0.00 C ATOM 118 CG ARG A 8 -4.096 -5.970 1.670 1.00 0.00 C ATOM 119 CD ARG A 8 -4.779 -5.805 0.295 1.00 0.00 C ATOM 120 NE ARG A 8 -3.921 -5.039 -0.652 1.00 0.00 N ATOM 121 CZ ARG A 8 -3.334 -5.507 -1.785 1.00 0.00 C ATOM 122 NH1 ARG A 8 -3.433 -6.753 -2.269 1.00 0.00 N ATOM 123 NH2 ARG A 8 -2.598 -4.654 -2.474 1.00 0.00 N ATOM 0 H ARG A 8 -5.356 -3.396 3.878 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.977 -5.613 2.752 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.333 -6.404 3.754 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.474 -7.234 2.715 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.539 -5.057 1.878 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.367 -6.776 1.587 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.998 -6.787 -0.124 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.732 -5.292 0.420 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.756 -4.058 -0.426 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.990 -7.449 -1.774 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.951 -7.005 -3.132 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.491 -3.693 -2.148 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.136 -4.956 -3.332 1.00 0.00 H new ATOM 137 N ALA A 9 -5.674 -5.159 5.987 1.00 0.00 N ATOM 138 CA ALA A 9 -4.292 -4.605 5.992 1.00 0.00 C ATOM 139 C ALA A 9 -3.344 -5.447 6.873 1.00 0.00 C ATOM 140 O ALA A 9 -3.731 -6.052 7.879 1.00 0.00 O ATOM 141 CB ALA A 9 -4.394 -3.169 6.484 1.00 0.00 C ATOM 0 H ALA A 9 -6.012 -5.320 6.936 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.863 -4.635 4.990 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.401 -2.720 6.505 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.036 -2.599 5.812 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.818 -3.158 7.488 1.00 0.00 H new ATOM 202 N GLY A 13 0.776 -1.177 7.394 1.00 0.00 N ATOM 203 CA GLY A 13 -0.167 -1.189 8.523 1.00 0.00 C ATOM 204 C GLY A 13 -0.628 -2.638 8.622 1.00 0.00 C ATOM 205 O GLY A 13 -1.408 -3.085 7.776 1.00 0.00 O ATOM 0 HA2 GLY A 13 0.314 -0.862 9.445 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.007 -0.517 8.346 1.00 0.00 H new ATOM 209 N PHE A 14 -0.092 -3.351 9.621 1.00 0.00 N ATOM 210 CA PHE A 14 -0.176 -4.850 9.718 1.00 0.00 C ATOM 211 C PHE A 14 -1.522 -5.402 10.324 1.00 0.00 C ATOM 212 O PHE A 14 -1.588 -6.516 10.860 1.00 0.00 O ATOM 213 CB PHE A 14 1.081 -5.361 10.504 1.00 0.00 C ATOM 214 CG PHE A 14 2.477 -4.870 10.061 1.00 0.00 C ATOM 215 CD1 PHE A 14 2.966 -3.689 10.613 1.00 0.00 C ATOM 216 CD2 PHE A 14 3.098 -5.409 8.946 1.00 0.00 C ATOM 217 CE1 PHE A 14 3.956 -2.989 9.976 1.00 0.00 C ATOM 218 CE2 PHE A 14 4.102 -4.708 8.320 1.00 0.00 C ATOM 219 CZ PHE A 14 4.488 -3.474 8.804 1.00 0.00 C ATOM 0 H PHE A 14 0.416 -2.923 10.395 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.180 -5.246 8.702 1.00 0.00 H new ATOM 0 HB2 PHE A 14 0.951 -5.088 11.551 1.00 0.00 H new ATOM 0 HB3 PHE A 14 1.082 -6.450 10.456 1.00 0.00 H new ATOM 0 HD1 PHE A 14 2.563 -3.324 11.546 1.00 0.00 H new ATOM 0 HD2 PHE A 14 2.795 -6.375 8.570 1.00 0.00 H new ATOM 0 HE1 PHE A 14 4.317 -2.060 10.392 1.00 0.00 H new ATOM 0 HE2 PHE A 14 4.589 -5.123 7.450 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.212 -2.886 8.259 1.00 0.00 H new ATOM 229 N ARG A 15 -2.597 -4.579 10.283 1.00 0.00 N ATOM 230 CA ARG A 15 -3.512 -4.364 11.448 1.00 0.00 C ATOM 231 C ARG A 15 -4.970 -4.121 10.928 1.00 0.00 C ATOM 232 O ARG A 15 -5.816 -4.964 11.243 1.00 0.00 O ATOM 233 CB ARG A 15 -2.994 -3.221 12.395 1.00 0.00 C ATOM 234 CG ARG A 15 -1.665 -3.458 13.189 1.00 0.00 C ATOM 235 CD ARG A 15 -0.816 -2.213 13.503 1.00 0.00 C ATOM 236 NE ARG A 15 -1.341 -1.456 14.677 1.00 0.00 N ATOM 237 CZ ARG A 15 -0.613 -0.858 15.657 1.00 0.00 C ATOM 238 NH1 ARG A 15 0.725 -0.802 15.723 1.00 0.00 N ATOM 239 NH2 ARG A 15 -1.286 -0.275 16.632 1.00 0.00 N ATOM 0 H ARG A 15 -2.859 -4.047 9.454 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.524 -5.262 12.066 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.865 -2.323 11.791 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.780 -3.008 13.119 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.914 -3.947 14.131 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.049 -4.155 12.621 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.213 -2.516 13.698 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.795 -1.560 12.631 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.355 -1.379 14.752 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.290 -1.234 14.992 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.178 -0.327 16.504 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.306 -0.287 16.626 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.786 0.188 17.391 1.00 0.00 H new ATOM 253 N GLY A 16 -5.268 -3.022 10.165 1.00 0.00 N ATOM 254 CA GLY A 16 -6.616 -2.710 9.646 1.00 0.00 C ATOM 255 C GLY A 16 -7.509 -2.049 10.748 1.00 0.00 C ATOM 256 O GLY A 16 -8.254 -2.871 11.295 1.00 0.00 O ATOM 0 H GLY A 16 -4.566 -2.332 9.899 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -6.533 -2.039 8.791 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -7.091 -3.624 9.289 1.00 0.00 H new ATOM 260 N PRO A 17 -7.522 -0.716 11.138 1.00 0.00 N ATOM 261 CA PRO A 17 -6.786 0.407 10.485 1.00 0.00 C ATOM 262 C PRO A 17 -5.366 0.673 11.093 1.00 0.00 C ATOM 263 O PRO A 17 -5.255 1.207 12.204 1.00 0.00 O ATOM 264 CB PRO A 17 -7.780 1.572 10.629 1.00 0.00 C ATOM 265 CG PRO A 17 -8.547 1.328 11.924 1.00 0.00 C ATOM 266 CD PRO A 17 -8.579 -0.189 12.037 1.00 0.00 C ATOM 0 HA PRO A 17 -6.522 0.209 9.446 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.256 2.527 10.662 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -8.459 1.610 9.777 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -8.047 1.784 12.779 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -9.552 1.749 11.881 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -8.401 -0.502 13.066 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -9.557 -0.576 11.750 1.00 0.00 H new ATOM 274 N GLY A 18 -4.315 0.338 10.323 1.00 0.00 N ATOM 275 CA GLY A 18 -3.012 1.046 10.386 1.00 0.00 C ATOM 276 C GLY A 18 -2.106 0.866 11.656 1.00 0.00 C ATOM 277 O GLY A 18 -2.556 0.103 12.521 1.00 0.00 O ATOM 0 H GLY A 18 -4.338 -0.423 9.644 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.428 0.737 9.519 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.211 2.112 10.273 1.00 0.00 H new ATOM 281 N PRO A 19 -0.882 1.501 11.839 1.00 0.00 N ATOM 282 CA PRO A 19 -0.313 2.573 10.977 1.00 0.00 C ATOM 283 C PRO A 19 0.440 2.006 9.709 1.00 0.00 C ATOM 284 O PRO A 19 1.434 1.315 9.934 1.00 0.00 O ATOM 285 CB PRO A 19 0.521 3.422 11.928 1.00 0.00 C ATOM 286 CG PRO A 19 0.991 2.459 13.018 1.00 0.00 C ATOM 287 CD PRO A 19 -0.152 1.449 13.125 1.00 0.00 C ATOM 0 HA PRO A 19 -1.074 3.192 10.502 1.00 0.00 H new ATOM 0 HB2 PRO A 19 1.367 3.876 11.412 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.069 4.236 12.349 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.929 1.975 12.747 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.159 2.975 13.963 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.233 0.446 13.312 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.812 1.697 13.956 1.00 0.00 H new ATOM 295 N GLN A 20 0.148 2.197 8.387 1.00 0.00 N ATOM 296 CA GLN A 20 -1.028 2.935 7.820 1.00 0.00 C ATOM 297 C GLN A 20 -1.937 1.950 7.051 1.00 0.00 C ATOM 298 O GLN A 20 -1.496 0.973 6.438 1.00 0.00 O ATOM 299 CB GLN A 20 -0.564 4.190 7.011 1.00 0.00 C ATOM 300 CG GLN A 20 -0.170 5.434 7.868 1.00 0.00 C ATOM 301 CD GLN A 20 -1.340 6.305 8.373 1.00 0.00 C ATOM 302 OE1 GLN A 20 -1.590 7.384 7.839 1.00 0.00 O ATOM 303 NE2 GLN A 20 -2.068 5.876 9.400 1.00 0.00 N ATOM 0 H GLN A 20 0.752 1.825 7.654 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.646 3.345 8.619 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.291 3.909 6.396 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.365 4.478 6.330 1.00 0.00 H new ATOM 0 HG2 GLN A 20 0.400 5.090 8.731 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.496 6.062 7.276 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.854 4.980 9.838 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -2.840 6.443 9.750 1.00 0.00 H new ATOM 312 N LEU A 21 -3.251 2.256 7.139 1.00 0.00 N ATOM 313 CA LEU A 21 -4.393 1.518 6.486 1.00 0.00 C ATOM 314 C LEU A 21 -4.693 0.161 7.129 1.00 0.00 C ATOM 315 O LEU A 21 -5.829 -0.306 7.187 1.00 0.00 O ATOM 316 CB LEU A 21 -4.355 1.349 4.920 1.00 0.00 C ATOM 317 CG LEU A 21 -4.316 2.665 4.056 1.00 0.00 C ATOM 318 CD1 LEU A 21 -3.697 2.421 2.666 1.00 0.00 C ATOM 319 CD2 LEU A 21 -5.688 3.382 3.907 1.00 0.00 C ATOM 320 OXT LEU A 21 -3.572 -0.471 7.611 1.00 0.00 O ATOM 0 H LEU A 21 -3.574 3.054 7.686 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.205 2.218 6.682 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.480 0.752 4.666 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -5.231 0.774 4.621 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.676 3.340 4.625 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.689 3.354 2.102 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.676 2.058 2.781 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.288 1.678 2.130 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -5.566 4.277 3.297 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -6.399 2.710 3.427 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -6.061 3.662 4.892 1.00 0.00 H new