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+ -163:sc= -0.328 (180deg=-0.465) USER MOD Single : A 3 THR OG1 : rot -97:sc= 1.21 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 69:sc= 0.705 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= 0.552 K(o=0.55,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.475 21.865 18.678 1.00 0.00 N ATOM 2 CA GLY A 1 19.964 21.536 17.354 1.00 0.00 C ATOM 3 C GLY A 1 18.865 21.355 16.319 1.00 0.00 C ATOM 4 O GLY A 1 17.684 21.281 16.650 1.00 0.00 O ATOM 0 H3 GLY A 1 20.253 22.251 19.250 1.00 0.00 H new ATOM 0 HA2 GLY A 1 20.638 22.325 17.020 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.550 20.619 17.411 1.00 0.00 H new ATOM 8 N LEU A 2 19.286 21.223 15.058 1.00 0.00 N ATOM 9 CA LEU A 2 18.481 20.855 13.912 1.00 0.00 C ATOM 10 C LEU A 2 18.334 19.344 13.810 1.00 0.00 C ATOM 11 O LEU A 2 18.675 18.722 12.806 1.00 0.00 O ATOM 12 CB LEU A 2 18.999 21.588 12.677 1.00 0.00 C ATOM 13 CG LEU A 2 18.022 22.593 12.072 1.00 0.00 C ATOM 14 CD1 LEU A 2 16.722 21.962 11.581 1.00 0.00 C ATOM 15 CD2 LEU A 2 17.720 23.745 13.026 1.00 0.00 C ATOM 0 H LEU A 2 20.261 21.382 14.805 1.00 0.00 H new ATOM 0 HA LEU A 2 17.449 21.189 14.021 1.00 0.00 H new ATOM 0 HB2 LEU A 2 19.919 22.110 12.941 1.00 0.00 H new ATOM 0 HB3 LEU A 2 19.258 20.851 11.917 1.00 0.00 H new ATOM 0 HG LEU A 2 18.535 22.990 11.196 1.00 0.00 H new ATOM 0 HD11 LEU A 2 16.077 22.735 11.164 1.00 0.00 H new ATOM 0 HD12 LEU A 2 16.944 21.222 10.812 1.00 0.00 H new ATOM 0 HD13 LEU A 2 16.215 21.478 12.415 1.00 0.00 H new ATOM 0 HD21 LEU A 2 17.021 24.435 12.553 1.00 0.00 H new ATOM 0 HD22 LEU A 2 17.279 23.353 13.942 1.00 0.00 H new ATOM 0 HD23 LEU A 2 18.644 24.272 13.265 1.00 0.00 H new ATOM 27 N THR A 3 17.855 18.732 14.894 1.00 0.00 N ATOM 28 CA THR A 3 17.564 17.319 15.034 1.00 0.00 C ATOM 29 C THR A 3 16.229 17.084 15.727 1.00 0.00 C ATOM 30 O THR A 3 15.517 18.050 15.991 1.00 0.00 O ATOM 31 CB THR A 3 18.647 16.612 15.844 1.00 0.00 C ATOM 32 OG1 THR A 3 18.596 16.893 17.225 1.00 0.00 O ATOM 33 CG2 THR A 3 20.070 16.889 15.365 1.00 0.00 C ATOM 0 H THR A 3 17.649 19.250 15.748 1.00 0.00 H new ATOM 0 HA THR A 3 17.526 16.913 14.023 1.00 0.00 H new ATOM 0 HB THR A 3 18.415 15.560 15.676 1.00 0.00 H new ATOM 0 HG1 THR A 3 19.233 17.607 17.437 1.00 0.00 H new ATOM 0 HG21 THR A 3 20.777 16.349 15.994 1.00 0.00 H new ATOM 0 HG22 THR A 3 20.177 16.558 14.332 1.00 0.00 H new ATOM 0 HG23 THR A 3 20.273 17.958 15.426 1.00 0.00 H new ATOM 41 N GLN A 4 15.869 15.828 16.000 1.00 0.00 N ATOM 42 CA GLN A 4 14.785 15.422 16.871 1.00 0.00 C ATOM 43 C GLN A 4 15.220 14.356 17.867 1.00 0.00 C ATOM 44 O GLN A 4 14.533 13.355 18.064 1.00 0.00 O ATOM 45 CB GLN A 4 13.539 15.038 16.079 1.00 0.00 C ATOM 46 CG GLN A 4 12.935 16.212 15.313 1.00 0.00 C ATOM 47 CD GLN A 4 11.604 15.757 14.732 1.00 0.00 C ATOM 48 OE1 GLN A 4 10.569 15.824 15.391 1.00 0.00 O ATOM 49 NE2 GLN A 4 11.607 15.256 13.494 1.00 0.00 N ATOM 0 H GLN A 4 16.358 15.031 15.593 1.00 0.00 H new ATOM 0 HA GLN A 4 14.505 16.287 17.472 1.00 0.00 H new ATOM 0 HB2 GLN A 4 13.792 14.244 15.376 1.00 0.00 H new ATOM 0 HB3 GLN A 4 12.792 14.633 16.761 1.00 0.00 H new ATOM 0 HG2 GLN A 4 12.790 17.066 15.975 1.00 0.00 H new ATOM 0 HG3 GLN A 4 13.607 16.535 14.518 1.00 0.00 H new ATOM 0 HE21 GLN A 4 12.478 15.210 12.965 1.00 0.00 H new ATOM 0 HE22 GLN A 4 10.739 14.920 13.078 1.00 0.00 H new ATOM 58 N ILE A 5 16.373 14.512 18.520 1.00 0.00 N ATOM 59 CA ILE A 5 16.883 13.651 19.569 1.00 0.00 C ATOM 60 C ILE A 5 17.056 14.482 20.832 1.00 0.00 C ATOM 61 O ILE A 5 17.806 15.453 20.894 1.00 0.00 O ATOM 62 CB ILE A 5 18.127 12.893 19.116 1.00 0.00 C ATOM 63 CG1 ILE A 5 18.667 11.945 20.184 1.00 0.00 C ATOM 64 CG2 ILE A 5 19.259 13.817 18.676 1.00 0.00 C ATOM 65 CD1 ILE A 5 17.649 10.960 20.750 1.00 0.00 C ATOM 0 H ILE A 5 17.004 15.286 18.314 1.00 0.00 H new ATOM 0 HA ILE A 5 16.172 12.859 19.804 1.00 0.00 H new ATOM 0 HB ILE A 5 17.788 12.311 18.259 1.00 0.00 H new ATOM 0 HG12 ILE A 5 19.498 11.381 19.760 1.00 0.00 H new ATOM 0 HG13 ILE A 5 19.070 12.539 21.005 1.00 0.00 H new ATOM 0 HG21 ILE A 5 20.116 13.220 18.365 1.00 0.00 H new ATOM 0 HG22 ILE A 5 18.923 14.432 17.841 1.00 0.00 H new ATOM 0 HG23 ILE A 5 19.547 14.460 19.507 1.00 0.00 H new ATOM 0 HD11 ILE A 5 18.129 10.331 21.500 1.00 0.00 H new ATOM 0 HD12 ILE A 5 16.827 11.510 21.209 1.00 0.00 H new ATOM 0 HD13 ILE A 5 17.262 10.334 19.946 1.00 0.00 H new ATOM 77 N GLN A 6 16.310 14.146 21.887 1.00 0.00 N ATOM 78 CA GLN A 6 16.188 14.925 23.103 1.00 0.00 C ATOM 79 C GLN A 6 17.514 15.272 23.766 1.00 0.00 C ATOM 80 O GLN A 6 18.200 14.381 24.264 1.00 0.00 O ATOM 81 CB GLN A 6 15.151 14.335 24.055 1.00 0.00 C ATOM 82 CG GLN A 6 15.328 12.870 24.449 1.00 0.00 C ATOM 83 CD GLN A 6 14.765 12.566 25.830 1.00 0.00 C ATOM 84 OE1 GLN A 6 13.637 12.115 26.012 1.00 0.00 O ATOM 85 NE2 GLN A 6 15.541 12.781 26.895 1.00 0.00 N ATOM 0 H GLN A 6 15.757 13.290 21.910 1.00 0.00 H new ATOM 0 HA GLN A 6 15.803 15.897 22.796 1.00 0.00 H new ATOM 0 HB2 GLN A 6 15.148 14.933 24.966 1.00 0.00 H new ATOM 0 HB3 GLN A 6 14.168 14.447 23.597 1.00 0.00 H new ATOM 0 HG2 GLN A 6 14.835 12.237 23.712 1.00 0.00 H new ATOM 0 HG3 GLN A 6 16.388 12.617 24.429 1.00 0.00 H new ATOM 0 HE21 GLN A 6 16.482 13.155 26.773 1.00 0.00 H new ATOM 0 HE22 GLN A 6 15.193 12.571 27.830 1.00 0.00 H new ATOM 94 N ALA A 7 17.866 16.559 23.784 1.00 0.00 N ATOM 95 CA ALA A 7 18.945 17.205 24.506 1.00 0.00 C ATOM 96 C ALA A 7 18.720 18.710 24.545 1.00 0.00 C ATOM 97 O ALA A 7 17.686 19.185 24.080 1.00 0.00 O ATOM 98 CB ALA A 7 20.256 16.829 23.820 1.00 0.00 C ATOM 0 H ALA A 7 17.342 17.239 23.233 1.00 0.00 H new ATOM 0 HA ALA A 7 18.982 16.871 25.543 1.00 0.00 H new ATOM 0 HB1 ALA A 7 21.088 17.301 24.342 1.00 0.00 H new ATOM 0 HB2 ALA A 7 20.381 15.746 23.843 1.00 0.00 H new ATOM 0 HB3 ALA A 7 20.236 17.170 22.785 1.00 0.00 H new ATOM 104 N LEU A 8 19.672 19.496 25.054 1.00 0.00 N ATOM 105 CA LEU A 8 19.701 20.942 24.963 1.00 0.00 C ATOM 106 C LEU A 8 20.531 21.357 23.757 1.00 0.00 C ATOM 107 O LEU A 8 21.668 20.926 23.575 1.00 0.00 O ATOM 108 CB LEU A 8 20.210 21.581 26.252 1.00 0.00 C ATOM 109 CG LEU A 8 19.264 21.687 27.444 1.00 0.00 C ATOM 110 CD1 LEU A 8 18.011 22.500 27.134 1.00 0.00 C ATOM 111 CD2 LEU A 8 18.898 20.343 28.068 1.00 0.00 C ATOM 0 H LEU A 8 20.473 19.118 25.560 1.00 0.00 H new ATOM 0 HA LEU A 8 18.682 21.305 24.827 1.00 0.00 H new ATOM 0 HB2 LEU A 8 21.086 21.019 26.575 1.00 0.00 H new ATOM 0 HB3 LEU A 8 20.549 22.588 26.009 1.00 0.00 H new ATOM 0 HG LEU A 8 19.839 22.230 28.194 1.00 0.00 H new ATOM 0 HD11 LEU A 8 17.376 22.541 28.019 1.00 0.00 H new ATOM 0 HD12 LEU A 8 18.296 23.512 26.845 1.00 0.00 H new ATOM 0 HD13 LEU A 8 17.465 22.029 26.317 1.00 0.00 H new ATOM 0 HD21 LEU A 8 18.223 20.504 28.909 1.00 0.00 H new ATOM 0 HD22 LEU A 8 18.407 19.718 27.323 1.00 0.00 H new ATOM 0 HD23 LEU A 8 19.803 19.846 28.419 1.00 0.00 H new ATOM 123 N ASP A 9 19.976 22.177 22.862 1.00 0.00 N ATOM 124 CA ASP A 9 20.540 22.704 21.635 1.00 0.00 C ATOM 125 C ASP A 9 21.455 23.896 21.877 1.00 0.00 C ATOM 126 O ASP A 9 21.238 24.666 22.810 1.00 0.00 O ATOM 127 CB ASP A 9 19.348 23.127 20.781 1.00 0.00 C ATOM 128 CG ASP A 9 19.656 23.035 19.293 1.00 0.00 C ATOM 129 OD1 ASP A 9 19.953 24.077 18.669 1.00 0.00 O ATOM 0 H ASP A 9 19.025 22.518 23.001 1.00 0.00 H new ATOM 0 HA ASP A 9 21.158 21.948 21.151 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.491 22.495 21.014 1.00 0.00 H new ATOM 0 HB3 ASP A 9 19.067 24.150 21.031 1.00 0.00 H new ATOM 134 N SER A 10 22.406 24.128 20.970 1.00 0.00 N ATOM 135 CA SER A 10 23.210 25.331 20.891 1.00 0.00 C ATOM 136 C SER A 10 22.455 26.588 20.484 1.00 0.00 C ATOM 137 O SER A 10 22.886 27.691 20.813 1.00 0.00 O ATOM 138 CB SER A 10 24.317 25.117 19.863 1.00 0.00 C ATOM 139 OG SER A 10 25.315 24.240 20.334 1.00 0.00 O ATOM 0 H SER A 10 22.640 23.450 20.245 1.00 0.00 H new ATOM 0 HA SER A 10 23.581 25.496 21.903 1.00 0.00 H new ATOM 0 HB2 SER A 10 23.886 24.716 18.945 1.00 0.00 H new ATOM 0 HB3 SER A 10 24.768 26.077 19.611 1.00 0.00 H new ATOM 0 HG SER A 10 24.950 23.333 20.398 1.00 0.00 H new ATOM 145 N VAL A 11 21.341 26.419 19.767 1.00 0.00 N ATOM 146 CA VAL A 11 20.606 27.484 19.113 1.00 0.00 C ATOM 147 C VAL A 11 19.123 27.511 19.457 1.00 0.00 C ATOM 148 O VAL A 11 18.682 28.487 20.059 1.00 0.00 O ATOM 149 CB VAL A 11 20.798 27.429 17.600 1.00 0.00 C ATOM 150 CG1 VAL A 11 20.063 28.565 16.894 1.00 0.00 C ATOM 151 CG2 VAL A 11 22.247 27.607 17.156 1.00 0.00 C ATOM 0 H VAL A 11 20.918 25.502 19.626 1.00 0.00 H new ATOM 0 HA VAL A 11 21.027 28.412 19.501 1.00 0.00 H new ATOM 0 HB VAL A 11 20.421 26.440 17.338 1.00 0.00 H new ATOM 0 HG11 VAL A 11 20.225 28.490 15.819 1.00 0.00 H new ATOM 0 HG12 VAL A 11 18.996 28.495 17.106 1.00 0.00 H new ATOM 0 HG13 VAL A 11 20.442 29.522 17.252 1.00 0.00 H new ATOM 0 HG21 VAL A 11 22.303 27.556 16.069 1.00 0.00 H new ATOM 0 HG22 VAL A 11 22.614 28.576 17.493 1.00 0.00 H new ATOM 0 HG23 VAL A 11 22.860 26.816 17.588 1.00 0.00 H new ATOM 161 N SER A 12 18.339 26.487 19.115 1.00 0.00 N ATOM 162 CA SER A 12 16.894 26.494 19.009 1.00 0.00 C ATOM 163 C SER A 12 16.249 25.132 19.223 1.00 0.00 C ATOM 164 O SER A 12 16.897 24.094 19.111 1.00 0.00 O ATOM 165 CB SER A 12 16.482 26.978 17.621 1.00 0.00 C ATOM 166 OG SER A 12 17.196 26.272 16.631 1.00 0.00 O ATOM 0 H SER A 12 18.732 25.573 18.891 1.00 0.00 H new ATOM 0 HA SER A 12 16.548 27.158 19.801 1.00 0.00 H new ATOM 0 HB2 SER A 12 15.411 26.834 17.480 1.00 0.00 H new ATOM 0 HB3 SER A 12 16.675 28.047 17.528 1.00 0.00 H new ATOM 0 HG SER A 12 16.924 26.588 15.744 1.00 0.00 H new ATOM 172 N GLY A 13 14.951 25.145 19.536 1.00 0.00 N ATOM 173 CA GLY A 13 14.224 23.940 19.885 1.00 0.00 C ATOM 174 C GLY A 13 14.755 23.289 21.155 1.00 0.00 C ATOM 175 O GLY A 13 15.448 23.952 21.922 1.00 0.00 O ATOM 0 H GLY A 13 14.383 25.992 19.552 1.00 0.00 H new ATOM 0 HA2 GLY A 13 13.169 24.181 20.017 1.00 0.00 H new ATOM 0 HA3 GLY A 13 14.288 23.229 19.061 1.00 0.00 H new ATOM 179 N GLN A 14 14.417 22.023 21.408 1.00 0.00 N ATOM 180 CA GLN A 14 14.833 21.264 22.571 1.00 0.00 C ATOM 181 C GLN A 14 15.365 19.894 22.178 1.00 0.00 C ATOM 182 O GLN A 14 14.917 18.880 22.711 1.00 0.00 O ATOM 183 CB GLN A 14 13.698 21.205 23.589 1.00 0.00 C ATOM 184 CG GLN A 14 13.259 22.599 24.028 1.00 0.00 C ATOM 185 CD GLN A 14 12.403 22.504 25.283 1.00 0.00 C ATOM 186 OE1 GLN A 14 11.467 21.716 25.403 1.00 0.00 O ATOM 187 NE2 GLN A 14 12.758 23.195 26.368 1.00 0.00 N ATOM 0 H GLN A 14 13.822 21.484 20.778 1.00 0.00 H new ATOM 0 HA GLN A 14 15.668 21.773 23.053 1.00 0.00 H new ATOM 0 HB2 GLN A 14 12.849 20.676 23.157 1.00 0.00 H new ATOM 0 HB3 GLN A 14 14.020 20.634 24.460 1.00 0.00 H new ATOM 0 HG2 GLN A 14 14.133 23.221 24.220 1.00 0.00 H new ATOM 0 HG3 GLN A 14 12.695 23.080 23.229 1.00 0.00 H new ATOM 0 HE21 GLN A 14 13.529 23.861 26.319 1.00 0.00 H new ATOM 0 HE22 GLN A 14 12.259 23.057 27.247 1.00 0.00 H new ATOM 196 N PHE A 15 16.300 19.857 21.227 1.00 0.00 N ATOM 197 CA PHE A 15 17.017 18.678 20.784 1.00 0.00 C ATOM 198 C PHE A 15 18.518 18.899 20.661 1.00 0.00 C ATOM 199 O PHE A 15 19.011 20.024 20.699 1.00 0.00 O ATOM 200 CB PHE A 15 16.422 18.182 19.470 1.00 0.00 C ATOM 201 CG PHE A 15 14.931 17.942 19.448 1.00 0.00 C ATOM 202 CD1 PHE A 15 14.397 16.808 20.071 1.00 0.00 C ATOM 203 CD2 PHE A 15 14.065 18.794 18.752 1.00 0.00 C ATOM 204 CE1 PHE A 15 13.042 16.482 19.928 1.00 0.00 C ATOM 205 CE2 PHE A 15 12.694 18.526 18.669 1.00 0.00 C ATOM 206 CZ PHE A 15 12.194 17.336 19.213 1.00 0.00 C ATOM 0 H PHE A 15 16.586 20.697 20.724 1.00 0.00 H new ATOM 0 HA PHE A 15 16.895 17.914 21.552 1.00 0.00 H new ATOM 0 HB2 PHE A 15 16.661 18.908 18.693 1.00 0.00 H new ATOM 0 HB3 PHE A 15 16.920 17.251 19.201 1.00 0.00 H new ATOM 0 HD1 PHE A 15 15.037 16.177 20.669 1.00 0.00 H new ATOM 0 HD2 PHE A 15 14.463 19.675 18.270 1.00 0.00 H new ATOM 0 HE1 PHE A 15 12.653 15.575 20.368 1.00 0.00 H new ATOM 0 HE2 PHE A 15 12.028 19.229 18.191 1.00 0.00 H new ATOM 0 HZ PHE A 15 11.154 17.077 19.081 1.00 0.00 H new ATOM 216 N ARG A 16 19.317 17.838 20.519 1.00 0.00 N ATOM 217 CA ARG A 16 20.758 17.944 20.425 1.00 0.00 C ATOM 218 C ARG A 16 21.215 18.507 19.087 1.00 0.00 C ATOM 219 O ARG A 16 20.471 18.413 18.112 1.00 0.00 O ATOM 220 CB ARG A 16 21.422 16.616 20.775 1.00 0.00 C ATOM 221 CG ARG A 16 22.271 15.924 19.712 1.00 0.00 C ATOM 222 CD ARG A 16 22.711 14.561 20.239 1.00 0.00 C ATOM 223 NE ARG A 16 23.637 14.705 21.363 1.00 0.00 N ATOM 224 CZ ARG A 16 23.831 13.812 22.341 1.00 0.00 C ATOM 225 NH1 ARG A 16 23.287 12.588 22.292 1.00 0.00 N1+ ATOM 226 NH2 ARG A 16 24.564 14.146 23.412 1.00 0.00 N ATOM 0 H ARG A 16 18.971 16.880 20.467 1.00 0.00 H new ATOM 0 HA ARG A 16 21.087 18.672 21.167 1.00 0.00 H new ATOM 0 HB2 ARG A 16 22.054 16.781 21.648 1.00 0.00 H new ATOM 0 HB3 ARG A 16 20.637 15.922 21.076 1.00 0.00 H new ATOM 0 HG2 ARG A 16 21.699 15.805 18.792 1.00 0.00 H new ATOM 0 HG3 ARG A 16 23.142 16.533 19.470 1.00 0.00 H new ATOM 0 HD2 ARG A 16 21.838 13.990 20.554 1.00 0.00 H new ATOM 0 HD3 ARG A 16 23.190 13.996 19.439 1.00 0.00 H new ATOM 0 HE ARG A 16 24.185 15.564 21.405 1.00 0.00 H new ATOM 0 HH11 ARG A 16 22.709 12.318 21.496 1.00 0.00 H new ATOM 0 HH12 ARG A 16 23.451 11.926 23.051 1.00 0.00 H new ATOM 0 HH21 ARG A 16 24.972 15.078 23.480 1.00 0.00 H new ATOM 0 HH22 ARG A 16 24.714 13.468 24.159 1.00 0.00 H new ATOM 240 N ASP A 17 22.425 19.068 19.044 1.00 0.00 N ATOM 241 CA ASP A 17 23.043 19.583 17.839 1.00 0.00 C ATOM 242 C ASP A 17 23.282 18.518 16.778 1.00 0.00 C ATOM 243 O ASP A 17 23.734 17.415 17.080 1.00 0.00 O ATOM 244 CB ASP A 17 24.319 20.337 18.200 1.00 0.00 C ATOM 245 CG ASP A 17 24.059 21.480 19.172 1.00 0.00 C ATOM 246 OD1 ASP A 17 23.185 22.331 18.897 1.00 0.00 O1- ATOM 247 OD2 ASP A 17 24.694 21.569 20.244 1.00 0.00 O ATOM 0 H ASP A 17 23.010 19.175 19.872 1.00 0.00 H new ATOM 0 HA ASP A 17 22.341 20.278 17.379 1.00 0.00 H new ATOM 0 HB2 ASP A 17 25.036 19.644 18.641 1.00 0.00 H new ATOM 0 HB3 ASP A 17 24.775 20.732 17.292 1.00 0.00 H new ATOM 252 N GLN A 18 22.989 18.826 15.513 1.00 0.00 N ATOM 253 CA GLN A 18 23.243 17.978 14.365 1.00 0.00 C ATOM 254 C GLN A 18 24.726 17.691 14.173 1.00 0.00 C ATOM 255 O GLN A 18 25.042 16.612 13.677 1.00 0.00 O ATOM 256 CB GLN A 18 22.654 18.664 13.136 1.00 0.00 C ATOM 257 CG GLN A 18 22.422 17.683 11.990 1.00 0.00 C ATOM 258 CD GLN A 18 21.981 18.405 10.725 1.00 0.00 C ATOM 259 OE1 GLN A 18 22.765 18.723 9.833 1.00 0.00 O ATOM 260 NE2 GLN A 18 20.706 18.792 10.645 1.00 0.00 N ATOM 0 H GLN A 18 22.551 19.711 15.259 1.00 0.00 H new ATOM 0 HA GLN A 18 22.770 17.009 14.525 1.00 0.00 H new ATOM 0 HB2 GLN A 18 21.710 19.139 13.403 1.00 0.00 H new ATOM 0 HB3 GLN A 18 23.327 19.455 12.805 1.00 0.00 H new ATOM 0 HG2 GLN A 18 23.339 17.127 11.793 1.00 0.00 H new ATOM 0 HG3 GLN A 18 21.664 16.955 12.279 1.00 0.00 H new ATOM 0 HE21 GLN A 18 20.047 18.533 11.380 1.00 0.00 H new ATOM 0 HE22 GLN A 18 20.390 19.346 9.849 1.00 0.00 H new