USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 132 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 GLY N :NH3+ -170:sc= -0.334 (180deg=-0.532) USER MOD Single : A 3 THR OG1 : rot -52:sc= 1.23 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.082 22.226 18.576 1.00 0.00 N ATOM 2 CA GLY A 1 19.655 21.955 17.272 1.00 0.00 C ATOM 3 C GLY A 1 18.714 21.385 16.222 1.00 0.00 C ATOM 4 O GLY A 1 17.496 21.352 16.381 1.00 0.00 O ATOM 0 H3 GLY A 1 19.763 22.763 19.150 1.00 0.00 H new ATOM 0 HA2 GLY A 1 20.076 22.883 16.885 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.484 21.259 17.402 1.00 0.00 H new ATOM 8 N LEU A 2 19.298 20.967 15.096 1.00 0.00 N ATOM 9 CA LEU A 2 18.567 20.572 13.908 1.00 0.00 C ATOM 10 C LEU A 2 17.862 19.234 14.078 1.00 0.00 C ATOM 11 O LEU A 2 16.797 19.024 13.502 1.00 0.00 O ATOM 12 CB LEU A 2 19.516 20.594 12.713 1.00 0.00 C ATOM 13 CG LEU A 2 18.958 20.180 11.355 1.00 0.00 C ATOM 14 CD1 LEU A 2 19.829 20.870 10.309 1.00 0.00 C ATOM 15 CD2 LEU A 2 19.042 18.674 11.120 1.00 0.00 C ATOM 0 H LEU A 2 20.310 20.895 14.991 1.00 0.00 H new ATOM 0 HA LEU A 2 17.765 21.288 13.729 1.00 0.00 H new ATOM 0 HB2 LEU A 2 19.912 21.605 12.618 1.00 0.00 H new ATOM 0 HB3 LEU A 2 20.359 19.942 12.942 1.00 0.00 H new ATOM 0 HG LEU A 2 17.906 20.459 11.301 1.00 0.00 H new ATOM 0 HD11 LEU A 2 19.475 20.609 9.312 1.00 0.00 H new ATOM 0 HD12 LEU A 2 19.772 21.950 10.443 1.00 0.00 H new ATOM 0 HD13 LEU A 2 20.863 20.544 10.424 1.00 0.00 H new ATOM 0 HD21 LEU A 2 18.631 18.435 10.139 1.00 0.00 H new ATOM 0 HD22 LEU A 2 20.084 18.356 11.164 1.00 0.00 H new ATOM 0 HD23 LEU A 2 18.471 18.153 11.889 1.00 0.00 H new ATOM 27 N THR A 3 18.441 18.309 14.848 1.00 0.00 N ATOM 28 CA THR A 3 17.970 16.946 14.990 1.00 0.00 C ATOM 29 C THR A 3 16.757 16.829 15.903 1.00 0.00 C ATOM 30 O THR A 3 16.118 17.842 16.181 1.00 0.00 O ATOM 31 CB THR A 3 19.087 15.994 15.402 1.00 0.00 C ATOM 32 OG1 THR A 3 19.479 16.165 16.746 1.00 0.00 O ATOM 33 CG2 THR A 3 20.320 16.152 14.516 1.00 0.00 C ATOM 0 H THR A 3 19.275 18.503 15.403 1.00 0.00 H new ATOM 0 HA THR A 3 17.635 16.639 13.999 1.00 0.00 H new ATOM 0 HB THR A 3 18.671 14.994 15.282 1.00 0.00 H new ATOM 0 HG1 THR A 3 19.682 17.110 16.910 1.00 0.00 H new ATOM 0 HG21 THR A 3 21.094 15.456 14.842 1.00 0.00 H new ATOM 0 HG22 THR A 3 20.054 15.940 13.481 1.00 0.00 H new ATOM 0 HG23 THR A 3 20.695 17.173 14.592 1.00 0.00 H new ATOM 41 N GLN A 4 16.384 15.619 16.325 1.00 0.00 N ATOM 42 CA GLN A 4 15.096 15.338 16.928 1.00 0.00 C ATOM 43 C GLN A 4 15.210 14.508 18.199 1.00 0.00 C ATOM 44 O GLN A 4 14.201 14.041 18.723 1.00 0.00 O ATOM 45 CB GLN A 4 14.165 14.714 15.894 1.00 0.00 C ATOM 46 CG GLN A 4 13.885 15.643 14.716 1.00 0.00 C ATOM 47 CD GLN A 4 12.987 14.944 13.707 1.00 0.00 C ATOM 48 OE1 GLN A 4 13.261 13.877 13.162 1.00 0.00 O ATOM 49 NE2 GLN A 4 11.836 15.534 13.375 1.00 0.00 N ATOM 0 H GLN A 4 16.985 14.798 16.252 1.00 0.00 H new ATOM 0 HA GLN A 4 14.658 16.283 17.250 1.00 0.00 H new ATOM 0 HB2 GLN A 4 14.607 13.789 15.525 1.00 0.00 H new ATOM 0 HB3 GLN A 4 13.223 14.448 16.373 1.00 0.00 H new ATOM 0 HG2 GLN A 4 13.408 16.557 15.068 1.00 0.00 H new ATOM 0 HG3 GLN A 4 14.822 15.935 14.241 1.00 0.00 H new ATOM 0 HE21 GLN A 4 11.574 16.421 13.806 1.00 0.00 H new ATOM 0 HE22 GLN A 4 11.218 15.098 12.690 1.00 0.00 H new ATOM 58 N ILE A 5 16.415 14.314 18.740 1.00 0.00 N ATOM 59 CA ILE A 5 16.719 13.567 19.943 1.00 0.00 C ATOM 60 C ILE A 5 16.946 14.502 21.123 1.00 0.00 C ATOM 61 O ILE A 5 17.472 15.597 20.942 1.00 0.00 O ATOM 62 CB ILE A 5 17.860 12.580 19.721 1.00 0.00 C ATOM 63 CG1 ILE A 5 17.876 11.454 20.751 1.00 0.00 C ATOM 64 CG2 ILE A 5 19.197 13.313 19.641 1.00 0.00 C ATOM 65 CD1 ILE A 5 18.926 10.369 20.521 1.00 0.00 C ATOM 0 H ILE A 5 17.255 14.705 18.313 1.00 0.00 H new ATOM 0 HA ILE A 5 15.851 12.958 20.197 1.00 0.00 H new ATOM 0 HB ILE A 5 17.688 12.093 18.761 1.00 0.00 H new ATOM 0 HG12 ILE A 5 18.038 11.889 21.737 1.00 0.00 H new ATOM 0 HG13 ILE A 5 16.892 10.986 20.767 1.00 0.00 H new ATOM 0 HG21 ILE A 5 19.999 12.592 19.482 1.00 0.00 H new ATOM 0 HG22 ILE A 5 19.175 14.020 18.811 1.00 0.00 H new ATOM 0 HG23 ILE A 5 19.373 13.852 20.572 1.00 0.00 H new ATOM 0 HD11 ILE A 5 18.852 9.618 21.308 1.00 0.00 H new ATOM 0 HD12 ILE A 5 18.756 9.898 19.553 1.00 0.00 H new ATOM 0 HD13 ILE A 5 19.920 10.815 20.538 1.00 0.00 H new ATOM 77 N GLN A 6 16.512 14.099 22.321 1.00 0.00 N ATOM 78 CA GLN A 6 16.434 14.926 23.507 1.00 0.00 C ATOM 79 C GLN A 6 17.801 15.339 24.034 1.00 0.00 C ATOM 80 O GLN A 6 18.514 14.577 24.683 1.00 0.00 O ATOM 81 CB GLN A 6 15.674 14.202 24.615 1.00 0.00 C ATOM 82 CG GLN A 6 14.196 14.014 24.283 1.00 0.00 C ATOM 83 CD GLN A 6 13.442 13.199 25.324 1.00 0.00 C ATOM 84 OE1 GLN A 6 12.537 13.666 26.013 1.00 0.00 O ATOM 85 NE2 GLN A 6 13.777 11.921 25.510 1.00 0.00 N ATOM 0 H GLN A 6 16.194 13.144 22.487 1.00 0.00 H new ATOM 0 HA GLN A 6 15.903 15.831 23.211 1.00 0.00 H new ATOM 0 HB2 GLN A 6 16.131 13.228 24.788 1.00 0.00 H new ATOM 0 HB3 GLN A 6 15.766 14.766 25.543 1.00 0.00 H new ATOM 0 HG2 GLN A 6 13.725 14.992 24.188 1.00 0.00 H new ATOM 0 HG3 GLN A 6 14.108 13.522 23.314 1.00 0.00 H new ATOM 0 HE21 GLN A 6 14.524 11.503 24.954 1.00 0.00 H new ATOM 0 HE22 GLN A 6 13.286 11.362 26.208 1.00 0.00 H new ATOM 94 N ALA A 7 18.191 16.577 23.725 1.00 0.00 N ATOM 95 CA ALA A 7 19.310 17.289 24.308 1.00 0.00 C ATOM 96 C ALA A 7 19.076 18.790 24.217 1.00 0.00 C ATOM 97 O ALA A 7 18.135 19.233 23.562 1.00 0.00 O ATOM 98 CB ALA A 7 20.610 16.891 23.613 1.00 0.00 C ATOM 0 H ALA A 7 17.703 17.132 23.022 1.00 0.00 H new ATOM 0 HA ALA A 7 19.396 17.020 25.361 1.00 0.00 H new ATOM 0 HB1 ALA A 7 21.443 17.433 24.061 1.00 0.00 H new ATOM 0 HB2 ALA A 7 20.771 15.819 23.728 1.00 0.00 H new ATOM 0 HB3 ALA A 7 20.546 17.136 22.553 1.00 0.00 H new ATOM 104 N LEU A 8 19.942 19.574 24.863 1.00 0.00 N ATOM 105 CA LEU A 8 19.938 21.023 24.887 1.00 0.00 C ATOM 106 C LEU A 8 20.489 21.550 23.570 1.00 0.00 C ATOM 107 O LEU A 8 21.665 21.362 23.262 1.00 0.00 O ATOM 108 CB LEU A 8 20.679 21.533 26.120 1.00 0.00 C ATOM 109 CG LEU A 8 20.345 22.901 26.709 1.00 0.00 C ATOM 110 CD1 LEU A 8 20.487 24.067 25.736 1.00 0.00 C ATOM 111 CD2 LEU A 8 18.936 22.925 27.293 1.00 0.00 C ATOM 0 H LEU A 8 20.707 19.183 25.413 1.00 0.00 H new ATOM 0 HA LEU A 8 18.921 21.405 24.976 1.00 0.00 H new ATOM 0 HB2 LEU A 8 20.534 20.797 26.911 1.00 0.00 H new ATOM 0 HB3 LEU A 8 21.742 21.536 25.879 1.00 0.00 H new ATOM 0 HG LEU A 8 21.091 23.043 27.491 1.00 0.00 H new ATOM 0 HD11 LEU A 8 20.229 24.997 26.243 1.00 0.00 H new ATOM 0 HD12 LEU A 8 21.516 24.121 25.380 1.00 0.00 H new ATOM 0 HD13 LEU A 8 19.817 23.918 24.889 1.00 0.00 H new ATOM 0 HD21 LEU A 8 18.729 23.913 27.704 1.00 0.00 H new ATOM 0 HD22 LEU A 8 18.213 22.700 26.509 1.00 0.00 H new ATOM 0 HD23 LEU A 8 18.857 22.179 28.084 1.00 0.00 H new ATOM 123 N ASP A 9 19.640 22.207 22.777 1.00 0.00 N ATOM 124 CA ASP A 9 20.029 22.757 21.494 1.00 0.00 C ATOM 125 C ASP A 9 21.002 23.919 21.639 1.00 0.00 C ATOM 126 O ASP A 9 20.801 24.804 22.468 1.00 0.00 O ATOM 127 CB ASP A 9 18.805 23.252 20.729 1.00 0.00 C ATOM 128 CG ASP A 9 19.091 23.384 19.240 1.00 0.00 C ATOM 129 OD1 ASP A 9 19.759 24.364 18.846 1.00 0.00 O ATOM 0 H ASP A 9 18.661 22.369 23.015 1.00 0.00 H new ATOM 0 HA ASP A 9 20.520 21.951 20.949 1.00 0.00 H new ATOM 0 HB2 ASP A 9 17.976 22.561 20.881 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.492 24.217 21.127 1.00 0.00 H new ATOM 134 N SER A 10 22.000 24.017 20.758 1.00 0.00 N ATOM 135 CA SER A 10 22.937 25.121 20.687 1.00 0.00 C ATOM 136 C SER A 10 22.322 26.513 20.736 1.00 0.00 C ATOM 137 O SER A 10 22.818 27.407 21.418 1.00 0.00 O ATOM 138 CB SER A 10 23.749 25.027 19.399 1.00 0.00 C ATOM 139 OG SER A 10 24.873 24.197 19.589 1.00 0.00 O ATOM 0 H SER A 10 22.177 23.301 20.054 1.00 0.00 H new ATOM 0 HA SER A 10 23.546 25.014 21.585 1.00 0.00 H new ATOM 0 HB2 SER A 10 23.127 24.630 18.597 1.00 0.00 H new ATOM 0 HB3 SER A 10 24.071 26.022 19.090 1.00 0.00 H new ATOM 0 HG SER A 10 25.385 24.143 18.755 1.00 0.00 H new ATOM 145 N VAL A 11 21.229 26.744 20.006 1.00 0.00 N ATOM 146 CA VAL A 11 20.589 28.031 19.818 1.00 0.00 C ATOM 147 C VAL A 11 19.153 27.967 20.315 1.00 0.00 C ATOM 148 O VAL A 11 18.834 28.568 21.339 1.00 0.00 O ATOM 149 CB VAL A 11 20.687 28.523 18.378 1.00 0.00 C ATOM 150 CG1 VAL A 11 19.945 29.847 18.206 1.00 0.00 C ATOM 151 CG2 VAL A 11 22.148 28.788 18.030 1.00 0.00 C ATOM 0 H VAL A 11 20.748 25.995 19.508 1.00 0.00 H new ATOM 0 HA VAL A 11 21.124 28.772 20.413 1.00 0.00 H new ATOM 0 HB VAL A 11 20.252 27.758 17.735 1.00 0.00 H new ATOM 0 HG11 VAL A 11 20.028 30.179 17.171 1.00 0.00 H new ATOM 0 HG12 VAL A 11 18.894 29.711 18.460 1.00 0.00 H new ATOM 0 HG13 VAL A 11 20.383 30.598 18.864 1.00 0.00 H new ATOM 0 HG21 VAL A 11 22.219 29.140 17.001 1.00 0.00 H new ATOM 0 HG22 VAL A 11 22.550 29.547 18.701 1.00 0.00 H new ATOM 0 HG23 VAL A 11 22.721 27.867 18.139 1.00 0.00 H new ATOM 161 N SER A 12 18.305 27.222 19.601 1.00 0.00 N ATOM 162 CA SER A 12 16.895 27.098 19.911 1.00 0.00 C ATOM 163 C SER A 12 16.318 25.816 19.327 1.00 0.00 C ATOM 164 O SER A 12 16.941 25.095 18.550 1.00 0.00 O ATOM 165 CB SER A 12 16.121 28.311 19.403 1.00 0.00 C ATOM 166 OG SER A 12 16.276 28.490 18.013 1.00 0.00 O ATOM 0 H SER A 12 18.591 26.685 18.783 1.00 0.00 H new ATOM 0 HA SER A 12 16.794 27.053 20.995 1.00 0.00 H new ATOM 0 HB2 SER A 12 15.063 28.191 19.638 1.00 0.00 H new ATOM 0 HB3 SER A 12 16.464 29.205 19.924 1.00 0.00 H new ATOM 0 HG SER A 12 15.765 29.275 17.725 1.00 0.00 H new ATOM 172 N GLY A 13 15.086 25.496 19.730 1.00 0.00 N ATOM 173 CA GLY A 13 14.537 24.156 19.765 1.00 0.00 C ATOM 174 C GLY A 13 14.851 23.425 21.062 1.00 0.00 C ATOM 175 O GLY A 13 15.511 23.931 21.968 1.00 0.00 O ATOM 0 H GLY A 13 14.423 26.200 20.053 1.00 0.00 H new ATOM 0 HA2 GLY A 13 13.456 24.207 19.635 1.00 0.00 H new ATOM 0 HA3 GLY A 13 14.933 23.584 18.926 1.00 0.00 H new ATOM 179 N GLN A 14 14.435 22.158 21.132 1.00 0.00 N ATOM 180 CA GLN A 14 14.486 21.285 22.287 1.00 0.00 C ATOM 181 C GLN A 14 15.241 19.979 22.088 1.00 0.00 C ATOM 182 O GLN A 14 15.156 19.082 22.924 1.00 0.00 O ATOM 183 CB GLN A 14 13.067 21.096 22.819 1.00 0.00 C ATOM 184 CG GLN A 14 12.156 20.295 21.894 1.00 0.00 C ATOM 185 CD GLN A 14 10.807 20.042 22.551 1.00 0.00 C ATOM 186 OE1 GLN A 14 10.516 18.988 23.114 1.00 0.00 O ATOM 187 NE2 GLN A 14 9.893 21.014 22.553 1.00 0.00 N ATOM 0 H GLN A 14 14.027 21.691 20.322 1.00 0.00 H new ATOM 0 HA GLN A 14 15.096 21.780 23.043 1.00 0.00 H new ATOM 0 HB2 GLN A 14 13.117 20.595 23.786 1.00 0.00 H new ATOM 0 HB3 GLN A 14 12.621 22.076 22.991 1.00 0.00 H new ATOM 0 HG2 GLN A 14 12.014 20.836 20.958 1.00 0.00 H new ATOM 0 HG3 GLN A 14 12.628 19.345 21.645 1.00 0.00 H new ATOM 0 HE21 GLN A 14 10.094 21.904 22.097 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.993 20.867 23.010 1.00 0.00 H new ATOM 196 N PHE A 15 16.006 19.832 21.003 1.00 0.00 N ATOM 197 CA PHE A 15 16.670 18.605 20.613 1.00 0.00 C ATOM 198 C PHE A 15 18.125 18.886 20.266 1.00 0.00 C ATOM 199 O PHE A 15 18.576 20.026 20.183 1.00 0.00 O ATOM 200 CB PHE A 15 15.948 17.961 19.433 1.00 0.00 C ATOM 201 CG PHE A 15 14.525 17.549 19.726 1.00 0.00 C ATOM 202 CD1 PHE A 15 14.206 16.754 20.834 1.00 0.00 C ATOM 203 CD2 PHE A 15 13.475 17.928 18.881 1.00 0.00 C ATOM 204 CE1 PHE A 15 12.904 16.282 21.039 1.00 0.00 C ATOM 205 CE2 PHE A 15 12.157 17.517 19.111 1.00 0.00 C ATOM 206 CZ PHE A 15 11.867 16.654 20.174 1.00 0.00 C ATOM 0 H PHE A 15 16.181 20.599 20.354 1.00 0.00 H new ATOM 0 HA PHE A 15 16.642 17.908 21.450 1.00 0.00 H new ATOM 0 HB2 PHE A 15 15.947 18.660 18.597 1.00 0.00 H new ATOM 0 HB3 PHE A 15 16.510 17.083 19.113 1.00 0.00 H new ATOM 0 HD1 PHE A 15 14.979 16.500 21.544 1.00 0.00 H new ATOM 0 HD2 PHE A 15 13.688 18.555 18.028 1.00 0.00 H new ATOM 0 HE1 PHE A 15 12.697 15.625 21.871 1.00 0.00 H new ATOM 0 HE2 PHE A 15 11.363 17.866 18.468 1.00 0.00 H new ATOM 0 HZ PHE A 15 10.864 16.282 20.324 1.00 0.00 H new ATOM 216 N ARG A 16 18.910 17.824 20.071 1.00 0.00 N ATOM 217 CA ARG A 16 20.347 17.856 19.886 1.00 0.00 C ATOM 218 C ARG A 16 20.810 18.486 18.580 1.00 0.00 C ATOM 219 O ARG A 16 20.102 18.553 17.578 1.00 0.00 O ATOM 220 CB ARG A 16 20.830 16.417 20.035 1.00 0.00 C ATOM 221 CG ARG A 16 22.304 16.345 20.424 1.00 0.00 C ATOM 222 CD ARG A 16 22.710 14.934 20.839 1.00 0.00 C ATOM 223 NE ARG A 16 24.125 14.957 21.212 1.00 0.00 N ATOM 224 CZ ARG A 16 24.831 14.223 22.082 1.00 0.00 C ATOM 225 NH1 ARG A 16 24.294 13.217 22.786 1.00 0.00 N1+ ATOM 226 NH2 ARG A 16 26.136 14.488 22.224 1.00 0.00 N ATOM 0 H ARG A 16 18.534 16.876 20.038 1.00 0.00 H new ATOM 0 HA ARG A 16 20.787 18.511 20.638 1.00 0.00 H new ATOM 0 HB2 ARG A 16 20.231 15.910 20.791 1.00 0.00 H new ATOM 0 HB3 ARG A 16 20.676 15.884 19.097 1.00 0.00 H new ATOM 0 HG2 ARG A 16 22.918 16.668 19.584 1.00 0.00 H new ATOM 0 HG3 ARG A 16 22.498 17.036 21.245 1.00 0.00 H new ATOM 0 HD2 ARG A 16 22.101 14.594 21.677 1.00 0.00 H new ATOM 0 HD3 ARG A 16 22.544 14.234 20.020 1.00 0.00 H new ATOM 0 HE ARG A 16 24.674 15.661 20.719 1.00 0.00 H new ATOM 0 HH11 ARG A 16 23.308 12.983 22.670 1.00 0.00 H new ATOM 0 HH12 ARG A 16 24.871 12.685 23.438 1.00 0.00 H new ATOM 0 HH21 ARG A 16 26.568 15.233 21.677 1.00 0.00 H new ATOM 0 HH22 ARG A 16 26.698 13.945 22.879 1.00 0.00 H new ATOM 240 N ASP A 17 22.066 18.935 18.536 1.00 0.00 N ATOM 241 CA ASP A 17 22.762 19.448 17.373 1.00 0.00 C ATOM 242 C ASP A 17 23.097 18.337 16.388 1.00 0.00 C ATOM 243 O ASP A 17 23.301 17.187 16.773 1.00 0.00 O ATOM 244 CB ASP A 17 24.016 20.205 17.799 1.00 0.00 C ATOM 245 CG ASP A 17 23.745 21.341 18.775 1.00 0.00 C ATOM 246 OD1 ASP A 17 22.839 22.168 18.540 1.00 0.00 O ATOM 247 OD2 ASP A 17 24.429 21.388 19.821 1.00 0.00 O1- ATOM 0 H ASP A 17 22.654 18.947 19.369 1.00 0.00 H new ATOM 0 HA ASP A 17 22.098 20.143 16.859 1.00 0.00 H new ATOM 0 HB2 ASP A 17 24.715 19.504 18.256 1.00 0.00 H new ATOM 0 HB3 ASP A 17 24.504 20.609 16.912 1.00 0.00 H new ATOM 252 N GLN A 18 23.188 18.643 15.093 1.00 0.00 N ATOM 253 CA GLN A 18 23.629 17.749 14.041 1.00 0.00 C ATOM 254 C GLN A 18 25.116 17.426 14.017 1.00 0.00 C ATOM 255 O GLN A 18 25.519 16.581 13.220 1.00 0.00 O ATOM 256 CB GLN A 18 23.242 18.293 12.668 1.00 0.00 C ATOM 257 CG GLN A 18 22.836 17.123 11.775 1.00 0.00 C ATOM 258 CD GLN A 18 22.798 17.439 10.286 1.00 0.00 C ATOM 259 OE1 GLN A 18 22.325 18.474 9.823 1.00 0.00 O ATOM 260 NE2 GLN A 18 23.275 16.529 9.433 1.00 0.00 N ATOM 0 H GLN A 18 22.942 19.568 14.740 1.00 0.00 H new ATOM 0 HA GLN A 18 23.115 16.816 14.273 1.00 0.00 H new ATOM 0 HB2 GLN A 18 22.419 19.001 12.760 1.00 0.00 H new ATOM 0 HB3 GLN A 18 24.079 18.833 12.226 1.00 0.00 H new ATOM 0 HG2 GLN A 18 23.532 16.300 11.940 1.00 0.00 H new ATOM 0 HG3 GLN A 18 21.850 16.774 12.083 1.00 0.00 H new ATOM 0 HE21 GLN A 18 23.674 15.659 9.786 1.00 0.00 H new ATOM 0 HE22 GLN A 18 23.240 16.704 8.429 1.00 0.00 H new