USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=3 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+ 168:sc= 0.507! (180deg=-0.0711!) 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+ 164:sc= -2.27! (180deg=-2.6!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 5.337 0.892 4.150 1.00 0.00 N ATOM 2 CA TYR A 1 6.437 1.314 5.070 1.00 0.00 C ATOM 3 C TYR A 1 7.766 0.780 4.550 1.00 0.00 C ATOM 4 O TYR A 1 8.186 1.130 3.476 1.00 0.00 O ATOM 5 CB TYR A 1 6.085 0.710 6.435 1.00 0.00 C ATOM 6 CG TYR A 1 4.603 0.825 6.663 1.00 0.00 C ATOM 7 CD1 TYR A 1 3.747 -0.138 6.121 1.00 0.00 C ATOM 8 CD2 TYR A 1 4.084 1.891 7.401 1.00 0.00 C ATOM 9 CE1 TYR A 1 2.371 -0.037 6.315 1.00 0.00 C ATOM 10 CE2 TYR A 1 2.703 1.992 7.600 1.00 0.00 C ATOM 11 CZ TYR A 1 1.844 1.028 7.056 1.00 0.00 C ATOM 12 OH TYR A 1 0.481 1.126 7.248 1.00 0.00 O ATOM 0 H1 TYR A 1 4.418 1.076 4.601 1.00 0.00 H new ATOM 0 H2 TYR A 1 5.401 1.430 3.262 1.00 0.00 H new ATOM 0 H3 TYR A 1 5.426 -0.124 3.946 1.00 0.00 H new ATOM 0 HA TYR A 1 6.535 2.397 5.140 1.00 0.00 H new ATOM 0 HB2 TYR A 1 6.390 -0.336 6.472 1.00 0.00 H new ATOM 0 HB3 TYR A 1 6.627 1.229 7.226 1.00 0.00 H new ATOM 0 HD1 TYR A 1 4.153 -0.961 5.551 1.00 0.00 H new ATOM 0 HD2 TYR A 1 4.747 2.635 7.817 1.00 0.00 H new ATOM 0 HE1 TYR A 1 1.711 -0.780 5.894 1.00 0.00 H new ATOM 0 HE2 TYR A 1 2.299 2.813 8.173 1.00 0.00 H new ATOM 0 HH TYR A 1 0.283 1.922 7.785 1.00 0.00 H new ATOM 24 N LEU A 2 8.445 -0.056 5.284 1.00 0.00 N ATOM 25 CA LEU A 2 9.722 -0.577 4.774 1.00 0.00 C ATOM 26 C LEU A 2 9.506 -1.247 3.432 1.00 0.00 C ATOM 27 O LEU A 2 10.422 -1.465 2.684 1.00 0.00 O ATOM 28 CB LEU A 2 10.197 -1.540 5.827 1.00 0.00 C ATOM 29 CG LEU A 2 10.794 -0.698 6.938 1.00 0.00 C ATOM 30 CD1 LEU A 2 9.821 -0.631 8.103 1.00 0.00 C ATOM 31 CD2 LEU A 2 12.112 -1.306 7.403 1.00 0.00 C ATOM 0 H LEU A 2 8.166 -0.393 6.206 1.00 0.00 H new ATOM 0 HA LEU A 2 10.465 0.201 4.601 1.00 0.00 H new ATOM 0 HB2 LEU A 2 9.371 -2.146 6.200 1.00 0.00 H new ATOM 0 HB3 LEU A 2 10.938 -2.227 5.419 1.00 0.00 H new ATOM 0 HG LEU A 2 10.981 0.308 6.563 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.250 -0.026 8.901 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.885 -0.182 7.770 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.628 -1.637 8.474 1.00 0.00 H new ATOM 0 HD21 LEU A 2 12.533 -0.695 8.201 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.936 -2.316 7.774 1.00 0.00 H new ATOM 0 HD23 LEU A 2 12.811 -1.343 6.567 1.00 0.00 H new ATOM 43 N ARG A 3 8.297 -1.551 3.092 1.00 0.00 N ATOM 44 CA ARG A 3 8.071 -2.153 1.771 1.00 0.00 C ATOM 45 C ARG A 3 8.602 -1.173 0.726 1.00 0.00 C ATOM 46 O ARG A 3 9.248 -1.555 -0.229 1.00 0.00 O ATOM 47 CB ARG A 3 6.559 -2.335 1.669 1.00 0.00 C ATOM 48 CG ARG A 3 6.170 -3.662 2.314 1.00 0.00 C ATOM 49 CD ARG A 3 6.375 -3.572 3.822 1.00 0.00 C ATOM 50 NE ARG A 3 7.777 -4.026 4.046 1.00 0.00 N ATOM 51 CZ ARG A 3 8.053 -4.836 5.034 1.00 0.00 C ATOM 52 NH1 ARG A 3 8.140 -4.373 6.251 1.00 0.00 N ATOM 53 NH2 ARG A 3 8.243 -6.105 4.804 1.00 0.00 N ATOM 0 H ARG A 3 7.466 -1.410 3.666 1.00 0.00 H new ATOM 0 HA ARG A 3 8.573 -3.109 1.619 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.047 -1.511 2.166 1.00 0.00 H new ATOM 0 HB3 ARG A 3 6.248 -2.320 0.624 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.129 -3.896 2.091 1.00 0.00 H new ATOM 0 HG3 ARG A 3 6.774 -4.470 1.901 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.227 -2.553 4.181 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.665 -4.204 4.356 1.00 0.00 H new ATOM 0 HE ARG A 3 8.522 -3.704 3.428 1.00 0.00 H new ATOM 0 HH11 ARG A 3 7.993 -3.380 6.431 1.00 0.00 H new ATOM 0 HH12 ARG A 3 8.355 -5.004 7.023 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.176 -6.466 3.853 1.00 0.00 H new ATOM 0 HH22 ARG A 3 8.458 -6.736 5.576 1.00 0.00 H new ATOM 67 N ARG A 4 8.348 0.099 0.917 1.00 0.00 N ATOM 68 CA ARG A 4 8.856 1.104 -0.049 1.00 0.00 C ATOM 69 C ARG A 4 10.196 1.694 0.416 1.00 0.00 C ATOM 70 O ARG A 4 10.968 2.204 -0.371 1.00 0.00 O ATOM 71 CB ARG A 4 7.763 2.182 -0.133 1.00 0.00 C ATOM 72 CG ARG A 4 7.957 3.227 0.974 1.00 0.00 C ATOM 73 CD ARG A 4 6.622 3.504 1.668 1.00 0.00 C ATOM 74 NE ARG A 4 6.989 3.846 3.071 1.00 0.00 N ATOM 75 CZ ARG A 4 6.738 5.039 3.541 1.00 0.00 C ATOM 76 NH1 ARG A 4 6.744 6.069 2.741 1.00 0.00 N ATOM 77 NH2 ARG A 4 6.484 5.201 4.811 1.00 0.00 N ATOM 0 H ARG A 4 7.813 0.477 1.699 1.00 0.00 H new ATOM 0 HA ARG A 4 9.053 0.661 -1.025 1.00 0.00 H new ATOM 0 HB2 ARG A 4 7.795 2.666 -1.109 1.00 0.00 H new ATOM 0 HB3 ARG A 4 6.780 1.721 -0.038 1.00 0.00 H new ATOM 0 HG2 ARG A 4 8.687 2.869 1.700 1.00 0.00 H new ATOM 0 HG3 ARG A 4 8.355 4.149 0.550 1.00 0.00 H new ATOM 0 HD2 ARG A 4 6.088 4.324 1.187 1.00 0.00 H new ATOM 0 HD3 ARG A 4 5.968 2.633 1.631 1.00 0.00 H new ATOM 0 HE ARG A 4 7.437 3.148 3.665 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.945 5.943 1.749 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.548 7.001 3.107 1.00 0.00 H new ATOM 0 HH21 ARG A 4 6.481 4.396 5.437 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.288 6.133 5.177 1.00 0.00 H new ATOM 91 N PHE A 5 10.470 1.633 1.688 1.00 0.00 N ATOM 92 CA PHE A 5 11.724 2.180 2.221 1.00 0.00 C ATOM 93 C PHE A 5 12.862 1.192 1.978 1.00 0.00 C ATOM 94 O PHE A 5 14.027 1.532 2.022 1.00 0.00 O ATOM 95 CB PHE A 5 11.399 2.343 3.712 1.00 0.00 C ATOM 96 CG PHE A 5 12.483 1.746 4.581 1.00 0.00 C ATOM 97 CD1 PHE A 5 12.695 0.361 4.564 1.00 0.00 C ATOM 98 CD2 PHE A 5 13.267 2.565 5.398 1.00 0.00 C ATOM 99 CE1 PHE A 5 13.694 -0.203 5.364 1.00 0.00 C ATOM 100 CE2 PHE A 5 14.268 2.002 6.199 1.00 0.00 C ATOM 101 CZ PHE A 5 14.481 0.616 6.182 1.00 0.00 C ATOM 0 H PHE A 5 9.856 1.215 2.388 1.00 0.00 H new ATOM 0 HA PHE A 5 12.051 3.113 1.762 1.00 0.00 H new ATOM 0 HB2 PHE A 5 11.283 3.401 3.947 1.00 0.00 H new ATOM 0 HB3 PHE A 5 10.447 1.861 3.933 1.00 0.00 H new ATOM 0 HD1 PHE A 5 12.087 -0.271 3.933 1.00 0.00 H new ATOM 0 HD2 PHE A 5 13.101 3.632 5.412 1.00 0.00 H new ATOM 0 HE1 PHE A 5 13.858 -1.270 5.351 1.00 0.00 H new ATOM 0 HE2 PHE A 5 14.875 2.635 6.829 1.00 0.00 H new ATOM 0 HZ PHE A 5 15.252 0.181 6.800 1.00 0.00 H new ATOM 111 N PHE A 6 12.516 -0.036 1.748 1.00 0.00 N ATOM 112 CA PHE A 6 13.546 -1.077 1.531 1.00 0.00 C ATOM 113 C PHE A 6 13.827 -1.229 0.040 1.00 0.00 C ATOM 114 O PHE A 6 14.942 -1.065 -0.414 1.00 0.00 O ATOM 115 CB PHE A 6 12.928 -2.338 2.097 1.00 0.00 C ATOM 116 CG PHE A 6 14.021 -3.271 2.553 1.00 0.00 C ATOM 117 CD1 PHE A 6 15.044 -2.795 3.381 1.00 0.00 C ATOM 118 CD2 PHE A 6 14.014 -4.610 2.145 1.00 0.00 C ATOM 119 CE1 PHE A 6 16.061 -3.659 3.802 1.00 0.00 C ATOM 120 CE2 PHE A 6 15.031 -5.473 2.566 1.00 0.00 C ATOM 121 CZ PHE A 6 16.055 -4.997 3.394 1.00 0.00 C ATOM 0 H PHE A 6 11.552 -0.367 1.701 1.00 0.00 H new ATOM 0 HA PHE A 6 14.498 -0.839 2.005 1.00 0.00 H new ATOM 0 HB2 PHE A 6 12.273 -2.092 2.933 1.00 0.00 H new ATOM 0 HB3 PHE A 6 12.311 -2.825 1.341 1.00 0.00 H new ATOM 0 HD1 PHE A 6 15.048 -1.762 3.695 1.00 0.00 H new ATOM 0 HD2 PHE A 6 13.224 -4.976 1.506 1.00 0.00 H new ATOM 0 HE1 PHE A 6 16.850 -3.293 4.442 1.00 0.00 H new ATOM 0 HE2 PHE A 6 15.026 -6.506 2.252 1.00 0.00 H new ATOM 0 HZ PHE A 6 16.841 -5.663 3.718 1.00 0.00 H new ATOM 131 N LYS A 7 12.818 -1.530 -0.727 1.00 0.00 N ATOM 132 CA LYS A 7 13.015 -1.680 -2.184 1.00 0.00 C ATOM 133 C LYS A 7 13.657 -0.414 -2.749 1.00 0.00 C ATOM 134 O LYS A 7 14.365 -0.451 -3.736 1.00 0.00 O ATOM 135 CB LYS A 7 11.619 -1.873 -2.744 1.00 0.00 C ATOM 136 CG LYS A 7 11.705 -2.616 -4.078 1.00 0.00 C ATOM 137 CD LYS A 7 10.341 -3.218 -4.420 1.00 0.00 C ATOM 138 CE LYS A 7 9.460 -2.154 -5.074 1.00 0.00 C ATOM 139 NZ LYS A 7 8.067 -2.647 -4.888 1.00 0.00 N ATOM 0 H LYS A 7 11.863 -1.678 -0.401 1.00 0.00 H new ATOM 0 HA LYS A 7 13.671 -2.512 -2.440 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.008 -2.437 -2.040 1.00 0.00 H new ATOM 0 HB3 LYS A 7 11.135 -0.907 -2.884 1.00 0.00 H new ATOM 0 HG2 LYS A 7 12.020 -1.933 -4.867 1.00 0.00 H new ATOM 0 HG3 LYS A 7 12.457 -3.403 -4.019 1.00 0.00 H new ATOM 0 HD2 LYS A 7 10.465 -4.066 -5.094 1.00 0.00 H new ATOM 0 HD3 LYS A 7 9.862 -3.596 -3.517 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.601 -1.180 -4.605 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.700 -2.036 -6.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.400 -1.970 -5.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.962 -3.572 -5.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.865 -2.743 -3.872 1.00 0.00 H new ATOM 153 N ALA A 8 13.422 0.710 -2.123 1.00 0.00 N ATOM 154 CA ALA A 8 14.020 1.968 -2.615 1.00 0.00 C ATOM 155 C ALA A 8 15.502 1.994 -2.283 1.00 0.00 C ATOM 156 O ALA A 8 16.302 1.516 -3.046 1.00 0.00 O ATOM 157 CB ALA A 8 13.278 3.085 -1.881 1.00 0.00 C ATOM 0 H ALA A 8 12.839 0.802 -1.291 1.00 0.00 H new ATOM 0 HA ALA A 8 13.930 2.077 -3.696 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.670 4.051 -2.197 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.215 3.031 -2.115 1.00 0.00 H new ATOM 0 HB3 ALA A 8 13.419 2.970 -0.806 1.00 0.00 H new ATOM 163 N LYS A 9 15.870 2.548 -1.157 1.00 0.00 N ATOM 164 CA LYS A 9 17.304 2.617 -0.780 1.00 0.00 C ATOM 165 C LYS A 9 18.070 1.394 -1.298 1.00 0.00 C ATOM 166 O LYS A 9 19.122 1.529 -1.885 1.00 0.00 O ATOM 167 CB LYS A 9 17.287 2.646 0.751 1.00 0.00 C ATOM 168 CG LYS A 9 17.574 4.070 1.237 1.00 0.00 C ATOM 169 CD LYS A 9 16.431 4.546 2.136 1.00 0.00 C ATOM 170 CE LYS A 9 16.776 4.257 3.599 1.00 0.00 C ATOM 171 NZ LYS A 9 15.533 3.675 4.178 1.00 0.00 N ATOM 0 H LYS A 9 15.228 2.958 -0.479 1.00 0.00 H new ATOM 0 HA LYS A 9 17.806 3.484 -1.209 1.00 0.00 H new ATOM 0 HB2 LYS A 9 16.318 2.312 1.121 1.00 0.00 H new ATOM 0 HB3 LYS A 9 18.034 1.958 1.147 1.00 0.00 H new ATOM 0 HG2 LYS A 9 18.516 4.095 1.785 1.00 0.00 H new ATOM 0 HG3 LYS A 9 17.683 4.741 0.385 1.00 0.00 H new ATOM 0 HD2 LYS A 9 16.264 5.614 1.995 1.00 0.00 H new ATOM 0 HD3 LYS A 9 15.505 4.040 1.863 1.00 0.00 H new ATOM 0 HE2 LYS A 9 17.612 3.562 3.678 1.00 0.00 H new ATOM 0 HE3 LYS A 9 17.068 5.167 4.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 15.756 3.206 5.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 14.840 4.432 4.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 15.134 2.980 3.515 1.00 0.00 H new ATOM 185 N LYS A 10 17.551 0.213 -1.102 1.00 0.00 N ATOM 186 CA LYS A 10 18.258 -1.008 -1.596 1.00 0.00 C ATOM 187 C LYS A 10 18.954 -0.738 -2.938 1.00 0.00 C ATOM 188 O LYS A 10 20.145 -0.928 -3.076 1.00 0.00 O ATOM 189 CB LYS A 10 17.158 -2.057 -1.770 1.00 0.00 C ATOM 190 CG LYS A 10 16.936 -2.793 -0.446 1.00 0.00 C ATOM 191 CD LYS A 10 17.963 -3.919 -0.309 1.00 0.00 C ATOM 192 CE LYS A 10 19.247 -3.364 0.310 1.00 0.00 C ATOM 193 NZ LYS A 10 19.899 -4.535 0.958 1.00 0.00 N ATOM 0 H LYS A 10 16.668 0.038 -0.622 1.00 0.00 H new ATOM 0 HA LYS A 10 19.036 -1.331 -0.904 1.00 0.00 H new ATOM 0 HB2 LYS A 10 16.233 -1.579 -2.091 1.00 0.00 H new ATOM 0 HB3 LYS A 10 17.438 -2.766 -2.549 1.00 0.00 H new ATOM 0 HG2 LYS A 10 17.029 -2.098 0.389 1.00 0.00 H new ATOM 0 HG3 LYS A 10 15.926 -3.201 -0.410 1.00 0.00 H new ATOM 0 HD2 LYS A 10 17.562 -4.718 0.314 1.00 0.00 H new ATOM 0 HD3 LYS A 10 18.175 -4.353 -1.286 1.00 0.00 H new ATOM 0 HE2 LYS A 10 19.893 -2.923 -0.449 1.00 0.00 H new ATOM 0 HE3 LYS A 10 19.029 -2.581 1.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 20.788 -4.234 1.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 19.264 -4.930 1.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 20.101 -5.261 0.241 1.00 0.00 H new ATOM 207 N LEU A 11 18.223 -0.302 -3.930 1.00 0.00 N ATOM 208 CA LEU A 11 18.847 -0.032 -5.252 1.00 0.00 C ATOM 209 C LEU A 11 19.140 1.466 -5.426 1.00 0.00 C ATOM 210 O LEU A 11 19.887 1.867 -6.296 1.00 0.00 O ATOM 211 CB LEU A 11 17.819 -0.490 -6.294 1.00 0.00 C ATOM 212 CG LEU A 11 17.018 -1.688 -5.774 1.00 0.00 C ATOM 213 CD1 LEU A 11 16.182 -2.263 -6.913 1.00 0.00 C ATOM 214 CD2 LEU A 11 17.969 -2.770 -5.253 1.00 0.00 C ATOM 0 H LEU A 11 17.220 -0.122 -3.879 1.00 0.00 H new ATOM 0 HA LEU A 11 19.798 -0.555 -5.354 1.00 0.00 H new ATOM 0 HB2 LEU A 11 17.142 0.331 -6.530 1.00 0.00 H new ATOM 0 HB3 LEU A 11 18.327 -0.760 -7.219 1.00 0.00 H new ATOM 0 HG LEU A 11 16.369 -1.360 -4.962 1.00 0.00 H new ATOM 0 HD11 LEU A 11 15.609 -3.116 -6.549 1.00 0.00 H new ATOM 0 HD12 LEU A 11 15.499 -1.499 -7.284 1.00 0.00 H new ATOM 0 HD13 LEU A 11 16.840 -2.585 -7.720 1.00 0.00 H new ATOM 0 HD21 LEU A 11 17.390 -3.617 -4.886 1.00 0.00 H new ATOM 0 HD22 LEU A 11 18.622 -3.100 -6.061 1.00 0.00 H new ATOM 0 HD23 LEU A 11 18.573 -2.364 -4.441 1.00 0.00 H new ATOM 226 N ILE A 12 18.534 2.292 -4.618 1.00 0.00 N ATOM 227 CA ILE A 12 18.731 3.758 -4.733 1.00 0.00 C ATOM 228 C ILE A 12 19.032 4.378 -3.378 1.00 0.00 C ATOM 229 O ILE A 12 18.489 5.404 -3.019 1.00 0.00 O ATOM 230 CB ILE A 12 17.404 4.267 -5.260 1.00 0.00 C ATOM 231 CG1 ILE A 12 16.334 4.128 -4.177 1.00 0.00 C ATOM 232 CG2 ILE A 12 16.998 3.435 -6.473 1.00 0.00 C ATOM 233 CD1 ILE A 12 15.294 5.215 -4.393 1.00 0.00 C ATOM 0 H ILE A 12 17.901 2.004 -3.872 1.00 0.00 H new ATOM 0 HA ILE A 12 19.572 4.012 -5.378 1.00 0.00 H new ATOM 0 HB ILE A 12 17.502 5.315 -5.542 1.00 0.00 H new ATOM 0 HG12 ILE A 12 15.870 3.143 -4.226 1.00 0.00 H new ATOM 0 HG13 ILE A 12 16.781 4.221 -3.187 1.00 0.00 H new ATOM 0 HG21 ILE A 12 16.044 3.795 -6.858 1.00 0.00 H new ATOM 0 HG22 ILE A 12 17.760 3.525 -7.248 1.00 0.00 H new ATOM 0 HG23 ILE A 12 16.900 2.389 -6.181 1.00 0.00 H new ATOM 0 HD11 ILE A 12 14.520 5.134 -3.630 1.00 0.00 H new ATOM 0 HD12 ILE A 12 15.770 6.193 -4.325 1.00 0.00 H new ATOM 0 HD13 ILE A 12 14.845 5.098 -5.379 1.00 0.00 H new ATOM 245 N GLU A 13 19.865 3.762 -2.612 1.00 0.00 N ATOM 246 CA GLU A 13 20.159 4.317 -1.271 1.00 0.00 C ATOM 247 C GLU A 13 20.626 5.770 -1.370 1.00 0.00 C ATOM 248 O GLU A 13 20.242 6.555 -0.518 1.00 0.00 O ATOM 249 CB GLU A 13 21.242 3.432 -0.700 1.00 0.00 C ATOM 250 CG GLU A 13 20.533 2.329 0.055 1.00 0.00 C ATOM 251 CD GLU A 13 21.124 2.188 1.459 1.00 0.00 C ATOM 252 OE1 GLU A 13 22.195 1.615 1.575 1.00 0.00 O ATOM 253 OE2 GLU A 13 20.496 2.655 2.394 1.00 0.00 O ATOM 254 OXT GLU A 13 21.361 6.074 -2.295 1.00 0.00 O ATOM 0 H GLU A 13 20.357 2.901 -2.850 1.00 0.00 H new ATOM 0 HA GLU A 13 19.274 4.328 -0.635 1.00 0.00 H new ATOM 0 HB2 GLU A 13 21.867 3.021 -1.493 1.00 0.00 H new ATOM 0 HB3 GLU A 13 21.898 3.997 -0.038 1.00 0.00 H new ATOM 0 HG2 GLU A 13 19.468 2.550 0.121 1.00 0.00 H new ATOM 0 HG3 GLU A 13 20.630 1.387 -0.485 1.00 0.00 H new TER 261 GLU A 13