USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 138 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 1 TYR N :NH3+ -142:sc= 1.16 (180deg=0.106) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 5.641 1.086 4.280 1.00 0.00 N ATOM 2 CA TYR A 1 6.790 1.413 5.178 1.00 0.00 C ATOM 3 C TYR A 1 8.056 0.778 4.617 1.00 0.00 C ATOM 4 O TYR A 1 8.441 1.071 3.516 1.00 0.00 O ATOM 5 CB TYR A 1 6.424 0.830 6.554 1.00 0.00 C ATOM 6 CG TYR A 1 4.938 0.937 6.768 1.00 0.00 C ATOM 7 CD1 TYR A 1 4.384 2.088 7.335 1.00 0.00 C ATOM 8 CD2 TYR A 1 4.115 -0.120 6.380 1.00 0.00 C ATOM 9 CE1 TYR A 1 3.001 2.178 7.515 1.00 0.00 C ATOM 10 CE2 TYR A 1 2.735 -0.033 6.555 1.00 0.00 C ATOM 11 CZ TYR A 1 2.174 1.117 7.124 1.00 0.00 C ATOM 12 OH TYR A 1 0.808 1.205 7.297 1.00 0.00 O ATOM 0 H1 TYR A 1 5.009 1.909 4.212 1.00 0.00 H new ATOM 0 H2 TYR A 1 5.998 0.844 3.334 1.00 0.00 H new ATOM 0 H3 TYR A 1 5.116 0.277 4.669 1.00 0.00 H new ATOM 0 HA TYR A 1 6.975 2.484 5.257 1.00 0.00 H new ATOM 0 HB2 TYR A 1 6.736 -0.213 6.613 1.00 0.00 H new ATOM 0 HB3 TYR A 1 6.955 1.367 7.341 1.00 0.00 H new ATOM 0 HD1 TYR A 1 5.023 2.906 7.633 1.00 0.00 H new ATOM 0 HD2 TYR A 1 4.548 -1.008 5.943 1.00 0.00 H new ATOM 0 HE1 TYR A 1 2.570 3.065 7.955 1.00 0.00 H new ATOM 0 HE2 TYR A 1 2.099 -0.852 6.252 1.00 0.00 H new ATOM 0 HH TYR A 1 0.384 0.384 6.972 1.00 0.00 H new ATOM 24 N LEU A 2 8.713 -0.088 5.339 1.00 0.00 N ATOM 25 CA LEU A 2 9.929 -0.707 4.784 1.00 0.00 C ATOM 26 C LEU A 2 9.641 -1.297 3.416 1.00 0.00 C ATOM 27 O LEU A 2 10.529 -1.562 2.647 1.00 0.00 O ATOM 28 CB LEU A 2 10.320 -1.758 5.788 1.00 0.00 C ATOM 29 CG LEU A 2 11.085 -1.044 6.885 1.00 0.00 C ATOM 30 CD1 LEU A 2 10.225 -0.967 8.136 1.00 0.00 C ATOM 31 CD2 LEU A 2 12.374 -1.796 7.193 1.00 0.00 C ATOM 0 H LEU A 2 8.456 -0.386 6.280 1.00 0.00 H new ATOM 0 HA LEU A 2 10.738 0.007 4.632 1.00 0.00 H new ATOM 0 HB2 LEU A 2 9.438 -2.256 6.191 1.00 0.00 H new ATOM 0 HB3 LEU A 2 10.936 -2.528 5.323 1.00 0.00 H new ATOM 0 HG LEU A 2 11.333 -0.036 6.552 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.775 -0.454 8.925 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.310 -0.418 7.915 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.972 -1.975 8.467 1.00 0.00 H new ATOM 0 HD21 LEU A 2 12.918 -1.277 7.982 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.135 -2.808 7.521 1.00 0.00 H new ATOM 0 HD23 LEU A 2 12.992 -1.842 6.296 1.00 0.00 H new ATOM 43 N ARG A 3 8.407 -1.485 3.082 1.00 0.00 N ATOM 44 CA ARG A 3 8.118 -2.013 1.740 1.00 0.00 C ATOM 45 C ARG A 3 8.703 -1.038 0.721 1.00 0.00 C ATOM 46 O ARG A 3 9.376 -1.427 -0.213 1.00 0.00 O ATOM 47 CB ARG A 3 6.595 -2.069 1.655 1.00 0.00 C ATOM 48 CG ARG A 3 6.106 -3.380 2.261 1.00 0.00 C ATOM 49 CD ARG A 3 6.270 -3.319 3.774 1.00 0.00 C ATOM 50 NE ARG A 3 7.625 -3.881 4.033 1.00 0.00 N ATOM 51 CZ ARG A 3 7.817 -4.680 5.046 1.00 0.00 C ATOM 52 NH1 ARG A 3 7.575 -4.264 6.259 1.00 0.00 N ATOM 53 NH2 ARG A 3 8.249 -5.895 4.848 1.00 0.00 N ATOM 0 H ARG A 3 7.597 -1.298 3.672 1.00 0.00 H new ATOM 0 HA ARG A 3 8.546 -2.997 1.546 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.158 -1.224 2.187 1.00 0.00 H new ATOM 0 HB3 ARG A 3 6.274 -1.993 0.616 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.061 -3.547 2.002 1.00 0.00 H new ATOM 0 HG3 ARG A 3 6.673 -4.217 1.854 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.190 -2.295 4.140 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.498 -3.899 4.279 1.00 0.00 H new ATOM 0 HE ARG A 3 8.403 -3.641 3.418 1.00 0.00 H new ATOM 0 HH11 ARG A 3 7.236 -3.315 6.414 1.00 0.00 H new ATOM 0 HH12 ARG A 3 7.725 -4.888 7.052 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.437 -6.221 3.900 1.00 0.00 H new ATOM 0 HH22 ARG A 3 8.399 -6.519 5.641 1.00 0.00 H new ATOM 67 N ARG A 4 8.464 0.237 0.904 1.00 0.00 N ATOM 68 CA ARG A 4 9.022 1.233 -0.044 1.00 0.00 C ATOM 69 C ARG A 4 10.345 1.803 0.471 1.00 0.00 C ATOM 70 O ARG A 4 11.111 2.389 -0.269 1.00 0.00 O ATOM 71 CB ARG A 4 7.965 2.328 -0.157 1.00 0.00 C ATOM 72 CG ARG A 4 7.878 3.069 1.173 1.00 0.00 C ATOM 73 CD ARG A 4 8.655 4.386 1.082 1.00 0.00 C ATOM 74 NE ARG A 4 9.393 4.485 2.372 1.00 0.00 N ATOM 75 CZ ARG A 4 9.996 5.596 2.696 1.00 0.00 C ATOM 76 NH1 ARG A 4 9.317 6.707 2.780 1.00 0.00 N ATOM 77 NH2 ARG A 4 11.278 5.597 2.939 1.00 0.00 N ATOM 0 H ARG A 4 7.909 0.624 1.667 1.00 0.00 H new ATOM 0 HA ARG A 4 9.241 0.783 -1.012 1.00 0.00 H new ATOM 0 HB2 ARG A 4 8.224 3.020 -0.958 1.00 0.00 H new ATOM 0 HB3 ARG A 4 6.998 1.894 -0.411 1.00 0.00 H new ATOM 0 HG2 ARG A 4 6.836 3.267 1.422 1.00 0.00 H new ATOM 0 HG3 ARG A 4 8.285 2.450 1.973 1.00 0.00 H new ATOM 0 HD2 ARG A 4 9.340 4.383 0.234 1.00 0.00 H new ATOM 0 HD3 ARG A 4 7.983 5.233 0.945 1.00 0.00 H new ATOM 0 HE ARG A 4 9.427 3.684 3.003 1.00 0.00 H new ATOM 0 HH11 ARG A 4 8.314 6.707 2.592 1.00 0.00 H new ATOM 0 HH12 ARG A 4 9.789 7.575 3.033 1.00 0.00 H new ATOM 0 HH21 ARG A 4 11.810 4.729 2.876 1.00 0.00 H new ATOM 0 HH22 ARG A 4 11.748 6.466 3.192 1.00 0.00 H new ATOM 91 N PHE A 5 10.619 1.636 1.728 1.00 0.00 N ATOM 92 CA PHE A 5 11.866 2.146 2.302 1.00 0.00 C ATOM 93 C PHE A 5 12.991 1.165 1.987 1.00 0.00 C ATOM 94 O PHE A 5 14.157 1.503 1.980 1.00 0.00 O ATOM 95 CB PHE A 5 11.533 2.210 3.796 1.00 0.00 C ATOM 96 CG PHE A 5 12.657 1.647 4.637 1.00 0.00 C ATOM 97 CD1 PHE A 5 12.956 0.282 4.562 1.00 0.00 C ATOM 98 CD2 PHE A 5 13.389 2.481 5.485 1.00 0.00 C ATOM 99 CE1 PHE A 5 13.992 -0.251 5.339 1.00 0.00 C ATOM 100 CE2 PHE A 5 14.424 1.951 6.264 1.00 0.00 C ATOM 101 CZ PHE A 5 14.726 0.584 6.191 1.00 0.00 C ATOM 0 H PHE A 5 10.010 1.155 2.390 1.00 0.00 H new ATOM 0 HA PHE A 5 12.202 3.110 1.920 1.00 0.00 H new ATOM 0 HB2 PHE A 5 11.344 3.244 4.084 1.00 0.00 H new ATOM 0 HB3 PHE A 5 10.617 1.652 3.990 1.00 0.00 H new ATOM 0 HD1 PHE A 5 12.388 -0.360 3.905 1.00 0.00 H new ATOM 0 HD2 PHE A 5 13.157 3.534 5.540 1.00 0.00 H new ATOM 0 HE1 PHE A 5 14.225 -1.304 5.281 1.00 0.00 H new ATOM 0 HE2 PHE A 5 14.990 2.595 6.921 1.00 0.00 H new ATOM 0 HZ PHE A 5 15.525 0.175 6.792 1.00 0.00 H new ATOM 111 N PHE A 6 12.626 -0.055 1.739 1.00 0.00 N ATOM 112 CA PHE A 6 13.630 -1.095 1.430 1.00 0.00 C ATOM 113 C PHE A 6 13.800 -1.207 -0.082 1.00 0.00 C ATOM 114 O PHE A 6 14.872 -1.005 -0.617 1.00 0.00 O ATOM 115 CB PHE A 6 13.043 -2.365 2.014 1.00 0.00 C ATOM 116 CG PHE A 6 14.155 -3.306 2.404 1.00 0.00 C ATOM 117 CD1 PHE A 6 15.175 -2.868 3.257 1.00 0.00 C ATOM 118 CD2 PHE A 6 14.166 -4.617 1.914 1.00 0.00 C ATOM 119 CE1 PHE A 6 16.208 -3.743 3.618 1.00 0.00 C ATOM 120 CE2 PHE A 6 15.197 -5.490 2.275 1.00 0.00 C ATOM 121 CZ PHE A 6 16.218 -5.053 3.128 1.00 0.00 C ATOM 0 H PHE A 6 11.659 -0.379 1.738 1.00 0.00 H new ATOM 0 HA PHE A 6 14.617 -0.881 1.840 1.00 0.00 H new ATOM 0 HB2 PHE A 6 12.432 -2.128 2.885 1.00 0.00 H new ATOM 0 HB3 PHE A 6 12.388 -2.843 1.286 1.00 0.00 H new ATOM 0 HD1 PHE A 6 15.166 -1.857 3.636 1.00 0.00 H new ATOM 0 HD2 PHE A 6 13.378 -4.954 1.257 1.00 0.00 H new ATOM 0 HE1 PHE A 6 16.996 -3.406 4.275 1.00 0.00 H new ATOM 0 HE2 PHE A 6 15.206 -6.501 1.896 1.00 0.00 H new ATOM 0 HZ PHE A 6 17.014 -5.728 3.408 1.00 0.00 H new ATOM 131 N LYS A 7 12.739 -1.512 -0.778 1.00 0.00 N ATOM 132 CA LYS A 7 12.824 -1.621 -2.253 1.00 0.00 C ATOM 133 C LYS A 7 13.497 -0.373 -2.823 1.00 0.00 C ATOM 134 O LYS A 7 14.126 -0.417 -3.863 1.00 0.00 O ATOM 135 CB LYS A 7 11.384 -1.715 -2.724 1.00 0.00 C ATOM 136 CG LYS A 7 11.341 -2.279 -4.146 1.00 0.00 C ATOM 137 CD LYS A 7 11.308 -1.124 -5.148 1.00 0.00 C ATOM 138 CE LYS A 7 10.029 -0.303 -4.936 1.00 0.00 C ATOM 139 NZ LYS A 7 10.474 1.114 -4.777 1.00 0.00 N ATOM 0 H LYS A 7 11.816 -1.690 -0.383 1.00 0.00 H new ATOM 0 HA LYS A 7 13.411 -2.480 -2.577 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.813 -2.355 -2.052 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.918 -0.730 -2.699 1.00 0.00 H new ATOM 0 HG2 LYS A 7 12.213 -2.907 -4.327 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.462 -2.910 -4.273 1.00 0.00 H new ATOM 0 HD2 LYS A 7 12.186 -0.491 -5.019 1.00 0.00 H new ATOM 0 HD3 LYS A 7 11.341 -1.510 -6.167 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.353 -0.407 -5.785 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.488 -0.644 -4.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.645 1.724 -4.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 11.109 1.188 -3.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 10.978 1.418 -5.634 1.00 0.00 H new ATOM 153 N ALA A 8 13.375 0.743 -2.151 1.00 0.00 N ATOM 154 CA ALA A 8 14.010 1.976 -2.658 1.00 0.00 C ATOM 155 C ALA A 8 15.489 1.983 -2.301 1.00 0.00 C ATOM 156 O ALA A 8 16.295 1.477 -3.040 1.00 0.00 O ATOM 157 CB ALA A 8 13.274 3.127 -1.970 1.00 0.00 C ATOM 0 H ALA A 8 12.862 0.845 -1.275 1.00 0.00 H new ATOM 0 HA ALA A 8 13.946 2.058 -3.743 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.694 4.077 -2.300 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.216 3.089 -2.229 1.00 0.00 H new ATOM 0 HB3 ALA A 8 13.387 3.037 -0.890 1.00 0.00 H new ATOM 163 N LYS A 9 15.846 2.554 -1.181 1.00 0.00 N ATOM 164 CA LYS A 9 17.275 2.616 -0.778 1.00 0.00 C ATOM 165 C LYS A 9 18.055 1.391 -1.270 1.00 0.00 C ATOM 166 O LYS A 9 19.116 1.526 -1.842 1.00 0.00 O ATOM 167 CB LYS A 9 17.235 2.646 0.751 1.00 0.00 C ATOM 168 CG LYS A 9 17.713 4.010 1.254 1.00 0.00 C ATOM 169 CD LYS A 9 16.830 4.460 2.421 1.00 0.00 C ATOM 170 CE LYS A 9 17.692 4.663 3.670 1.00 0.00 C ATOM 171 NZ LYS A 9 17.517 3.417 4.469 1.00 0.00 N ATOM 0 H LYS A 9 15.197 2.985 -0.522 1.00 0.00 H new ATOM 0 HA LYS A 9 17.780 3.481 -1.207 1.00 0.00 H new ATOM 0 HB2 LYS A 9 16.221 2.454 1.101 1.00 0.00 H new ATOM 0 HB3 LYS A 9 17.868 1.856 1.156 1.00 0.00 H new ATOM 0 HG2 LYS A 9 18.753 3.948 1.574 1.00 0.00 H new ATOM 0 HG3 LYS A 9 17.670 4.742 0.448 1.00 0.00 H new ATOM 0 HD2 LYS A 9 16.318 5.388 2.166 1.00 0.00 H new ATOM 0 HD3 LYS A 9 16.060 3.714 2.616 1.00 0.00 H new ATOM 0 HE2 LYS A 9 18.738 4.818 3.406 1.00 0.00 H new ATOM 0 HE3 LYS A 9 17.371 5.540 4.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 18.079 3.482 5.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 16.513 3.299 4.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 17.837 2.599 3.912 1.00 0.00 H new ATOM 185 N LYS A 10 17.546 0.208 -1.060 1.00 0.00 N ATOM 186 CA LYS A 10 18.274 -1.013 -1.518 1.00 0.00 C ATOM 187 C LYS A 10 18.988 -0.757 -2.853 1.00 0.00 C ATOM 188 O LYS A 10 20.179 -0.960 -2.978 1.00 0.00 O ATOM 189 CB LYS A 10 17.191 -2.076 -1.693 1.00 0.00 C ATOM 190 CG LYS A 10 17.845 -3.423 -2.006 1.00 0.00 C ATOM 191 CD LYS A 10 17.520 -4.423 -0.896 1.00 0.00 C ATOM 192 CE LYS A 10 16.992 -5.715 -1.520 1.00 0.00 C ATOM 193 NZ LYS A 10 17.465 -6.801 -0.620 1.00 0.00 N ATOM 0 H LYS A 10 16.657 0.032 -0.591 1.00 0.00 H new ATOM 0 HA LYS A 10 19.042 -1.316 -0.807 1.00 0.00 H new ATOM 0 HB2 LYS A 10 16.592 -2.153 -0.786 1.00 0.00 H new ATOM 0 HB3 LYS A 10 16.514 -1.792 -2.499 1.00 0.00 H new ATOM 0 HG2 LYS A 10 17.486 -3.799 -2.964 1.00 0.00 H new ATOM 0 HG3 LYS A 10 18.925 -3.302 -2.095 1.00 0.00 H new ATOM 0 HD2 LYS A 10 18.412 -4.629 -0.304 1.00 0.00 H new ATOM 0 HD3 LYS A 10 16.777 -4.003 -0.218 1.00 0.00 H new ATOM 0 HE2 LYS A 10 15.904 -5.704 -1.587 1.00 0.00 H new ATOM 0 HE3 LYS A 10 17.373 -5.848 -2.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 17.141 -7.720 -0.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 18.504 -6.791 -0.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 17.081 -6.652 0.335 1.00 0.00 H new ATOM 207 N LEU A 11 18.267 -0.328 -3.852 1.00 0.00 N ATOM 208 CA LEU A 11 18.891 -0.078 -5.172 1.00 0.00 C ATOM 209 C LEU A 11 19.194 1.414 -5.369 1.00 0.00 C ATOM 210 O LEU A 11 19.974 1.793 -6.221 1.00 0.00 O ATOM 211 CB LEU A 11 17.835 -0.538 -6.174 1.00 0.00 C ATOM 212 CG LEU A 11 17.856 -2.065 -6.297 1.00 0.00 C ATOM 213 CD1 LEU A 11 18.006 -2.710 -4.918 1.00 0.00 C ATOM 214 CD2 LEU A 11 16.545 -2.534 -6.928 1.00 0.00 C ATOM 0 H LEU A 11 17.266 -0.140 -3.805 1.00 0.00 H new ATOM 0 HA LEU A 11 19.842 -0.599 -5.283 1.00 0.00 H new ATOM 0 HB2 LEU A 11 16.848 -0.205 -5.853 1.00 0.00 H new ATOM 0 HB3 LEU A 11 18.024 -0.084 -7.147 1.00 0.00 H new ATOM 0 HG LEU A 11 18.702 -2.358 -6.919 1.00 0.00 H new ATOM 0 HD11 LEU A 11 18.019 -3.795 -5.023 1.00 0.00 H new ATOM 0 HD12 LEU A 11 18.938 -2.378 -4.461 1.00 0.00 H new ATOM 0 HD13 LEU A 11 17.168 -2.417 -4.286 1.00 0.00 H new ATOM 0 HD21 LEU A 11 16.553 -3.620 -7.019 1.00 0.00 H new ATOM 0 HD22 LEU A 11 15.709 -2.228 -6.299 1.00 0.00 H new ATOM 0 HD23 LEU A 11 16.437 -2.088 -7.917 1.00 0.00 H new ATOM 226 N ILE A 12 18.556 2.259 -4.610 1.00 0.00 N ATOM 227 CA ILE A 12 18.757 3.717 -4.756 1.00 0.00 C ATOM 228 C ILE A 12 19.002 4.373 -3.405 1.00 0.00 C ATOM 229 O ILE A 12 18.429 5.396 -3.086 1.00 0.00 O ATOM 230 CB ILE A 12 17.456 4.200 -5.358 1.00 0.00 C ATOM 231 CG1 ILE A 12 16.333 4.045 -4.335 1.00 0.00 C ATOM 232 CG2 ILE A 12 17.131 3.351 -6.584 1.00 0.00 C ATOM 233 CD1 ILE A 12 15.207 4.987 -4.724 1.00 0.00 C ATOM 0 H ILE A 12 17.893 1.991 -3.883 1.00 0.00 H new ATOM 0 HA ILE A 12 19.625 3.962 -5.368 1.00 0.00 H new ATOM 0 HB ILE A 12 17.551 5.248 -5.642 1.00 0.00 H new ATOM 0 HG12 ILE A 12 15.977 3.015 -4.314 1.00 0.00 H new ATOM 0 HG13 ILE A 12 16.695 4.278 -3.334 1.00 0.00 H new ATOM 0 HG21 ILE A 12 16.194 3.692 -7.025 1.00 0.00 H new ATOM 0 HG22 ILE A 12 17.933 3.447 -7.316 1.00 0.00 H new ATOM 0 HG23 ILE A 12 17.033 2.307 -6.288 1.00 0.00 H new ATOM 0 HD11 ILE A 12 14.391 4.895 -4.007 1.00 0.00 H new ATOM 0 HD12 ILE A 12 15.575 6.013 -4.725 1.00 0.00 H new ATOM 0 HD13 ILE A 12 14.846 4.730 -5.720 1.00 0.00 H new ATOM 245 N GLU A 13 19.828 3.790 -2.604 1.00 0.00 N ATOM 246 CA GLU A 13 20.083 4.374 -1.268 1.00 0.00 C ATOM 247 C GLU A 13 20.515 5.838 -1.381 1.00 0.00 C ATOM 248 O GLU A 13 20.236 6.591 -0.462 1.00 0.00 O ATOM 249 CB GLU A 13 21.184 3.532 -0.669 1.00 0.00 C ATOM 250 CG GLU A 13 20.501 2.408 0.081 1.00 0.00 C ATOM 251 CD GLU A 13 21.075 2.291 1.495 1.00 0.00 C ATOM 252 OE1 GLU A 13 22.133 2.852 1.731 1.00 0.00 O ATOM 253 OE2 GLU A 13 20.447 1.644 2.317 1.00 0.00 O ATOM 254 OXT GLU A 13 21.118 6.181 -2.385 1.00 0.00 O ATOM 0 H GLU A 13 20.340 2.933 -2.813 1.00 0.00 H new ATOM 0 HA GLU A 13 19.186 4.369 -0.648 1.00 0.00 H new ATOM 0 HB2 GLU A 13 21.839 3.139 -1.446 1.00 0.00 H new ATOM 0 HB3 GLU A 13 21.806 4.125 0.002 1.00 0.00 H new ATOM 0 HG2 GLU A 13 19.428 2.593 0.130 1.00 0.00 H new ATOM 0 HG3 GLU A 13 20.638 1.468 -0.454 1.00 0.00 H new TER 261 GLU A 13