USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=3 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+ 180:sc= -0.248 (180deg=-0.248) USER MOD Single : A 3 THR OG1 : rot -80: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 54:sc= 1.27 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.418 22.109 18.622 1.00 0.00 N ATOM 2 CA GLY A 1 19.902 21.921 17.269 1.00 0.00 C ATOM 3 C GLY A 1 18.870 21.348 16.309 1.00 0.00 C ATOM 4 O GLY A 1 17.697 21.163 16.627 1.00 0.00 O ATOM 0 H3 GLY A 1 20.179 22.502 19.212 1.00 0.00 H new ATOM 0 HA2 GLY A 1 20.248 22.880 16.883 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.766 21.257 17.294 1.00 0.00 H new ATOM 8 N LEU A 2 19.289 21.085 15.068 1.00 0.00 N ATOM 9 CA LEU A 2 18.464 20.618 13.972 1.00 0.00 C ATOM 10 C LEU A 2 18.016 19.164 14.008 1.00 0.00 C ATOM 11 O LEU A 2 17.230 18.737 13.165 1.00 0.00 O ATOM 12 CB LEU A 2 19.195 21.000 12.689 1.00 0.00 C ATOM 13 CG LEU A 2 18.344 21.012 11.422 1.00 0.00 C ATOM 14 CD1 LEU A 2 17.230 22.049 11.544 1.00 0.00 C ATOM 15 CD2 LEU A 2 19.209 21.401 10.226 1.00 0.00 C ATOM 0 H LEU A 2 20.265 21.201 14.796 1.00 0.00 H new ATOM 0 HA LEU A 2 17.495 21.110 14.051 1.00 0.00 H new ATOM 0 HB2 LEU A 2 19.631 21.990 12.822 1.00 0.00 H new ATOM 0 HB3 LEU A 2 20.022 20.305 12.543 1.00 0.00 H new ATOM 0 HG LEU A 2 17.920 20.017 11.286 1.00 0.00 H new ATOM 0 HD11 LEU A 2 16.630 22.048 10.634 1.00 0.00 H new ATOM 0 HD12 LEU A 2 16.596 21.804 12.396 1.00 0.00 H new ATOM 0 HD13 LEU A 2 17.667 23.037 11.689 1.00 0.00 H new ATOM 0 HD21 LEU A 2 18.599 21.409 9.323 1.00 0.00 H new ATOM 0 HD22 LEU A 2 19.629 22.393 10.388 1.00 0.00 H new ATOM 0 HD23 LEU A 2 20.017 20.679 10.111 1.00 0.00 H new ATOM 27 N THR A 3 18.473 18.343 14.956 1.00 0.00 N ATOM 28 CA THR A 3 17.993 16.987 15.130 1.00 0.00 C ATOM 29 C THR A 3 16.585 16.912 15.704 1.00 0.00 C ATOM 30 O THR A 3 15.927 17.931 15.901 1.00 0.00 O ATOM 31 CB THR A 3 18.962 16.163 15.971 1.00 0.00 C ATOM 32 OG1 THR A 3 18.925 16.503 17.339 1.00 0.00 O ATOM 33 CG2 THR A 3 20.417 16.314 15.535 1.00 0.00 C ATOM 0 H THR A 3 19.193 18.611 15.626 1.00 0.00 H new ATOM 0 HA THR A 3 17.941 16.558 14.129 1.00 0.00 H new ATOM 0 HB THR A 3 18.623 15.139 15.816 1.00 0.00 H new ATOM 0 HG1 THR A 3 19.452 17.316 17.488 1.00 0.00 H new ATOM 0 HG21 THR A 3 21.054 15.702 16.174 1.00 0.00 H new ATOM 0 HG22 THR A 3 20.522 15.989 14.500 1.00 0.00 H new ATOM 0 HG23 THR A 3 20.716 17.359 15.619 1.00 0.00 H new ATOM 41 N GLN A 4 16.120 15.698 16.008 1.00 0.00 N ATOM 42 CA GLN A 4 14.956 15.402 16.818 1.00 0.00 C ATOM 43 C GLN A 4 15.271 14.395 17.915 1.00 0.00 C ATOM 44 O GLN A 4 14.406 13.593 18.259 1.00 0.00 O ATOM 45 CB GLN A 4 13.733 15.055 15.971 1.00 0.00 C ATOM 46 CG GLN A 4 13.302 16.238 15.112 1.00 0.00 C ATOM 47 CD GLN A 4 11.916 15.961 14.545 1.00 0.00 C ATOM 48 OE1 GLN A 4 11.623 14.915 13.969 1.00 0.00 O ATOM 49 NE2 GLN A 4 10.924 16.827 14.764 1.00 0.00 N ATOM 0 H GLN A 4 16.579 14.852 15.671 1.00 0.00 H new ATOM 0 HA GLN A 4 14.676 16.316 17.342 1.00 0.00 H new ATOM 0 HB2 GLN A 4 13.961 14.202 15.332 1.00 0.00 H new ATOM 0 HB3 GLN A 4 12.911 14.756 16.621 1.00 0.00 H new ATOM 0 HG2 GLN A 4 13.289 17.151 15.708 1.00 0.00 H new ATOM 0 HG3 GLN A 4 14.015 16.395 14.303 1.00 0.00 H new ATOM 0 HE21 GLN A 4 11.113 17.710 15.238 1.00 0.00 H new ATOM 0 HE22 GLN A 4 9.977 16.606 14.457 1.00 0.00 H new ATOM 58 N ILE A 5 16.484 14.425 18.473 1.00 0.00 N ATOM 59 CA ILE A 5 16.885 13.656 19.633 1.00 0.00 C ATOM 60 C ILE A 5 17.021 14.635 20.791 1.00 0.00 C ATOM 61 O ILE A 5 17.718 15.639 20.659 1.00 0.00 O ATOM 62 CB ILE A 5 18.124 12.796 19.410 1.00 0.00 C ATOM 63 CG1 ILE A 5 18.475 11.969 20.645 1.00 0.00 C ATOM 64 CG2 ILE A 5 19.336 13.563 18.890 1.00 0.00 C ATOM 65 CD1 ILE A 5 19.269 10.697 20.364 1.00 0.00 C ATOM 0 H ILE A 5 17.235 15.011 18.108 1.00 0.00 H new ATOM 0 HA ILE A 5 16.122 12.912 19.861 1.00 0.00 H new ATOM 0 HB ILE A 5 17.848 12.111 18.609 1.00 0.00 H new ATOM 0 HG12 ILE A 5 19.048 12.593 21.331 1.00 0.00 H new ATOM 0 HG13 ILE A 5 17.552 11.698 21.157 1.00 0.00 H new ATOM 0 HG21 ILE A 5 20.172 12.876 18.759 1.00 0.00 H new ATOM 0 HG22 ILE A 5 19.092 14.024 17.933 1.00 0.00 H new ATOM 0 HG23 ILE A 5 19.611 14.338 19.606 1.00 0.00 H new ATOM 0 HD11 ILE A 5 19.470 10.179 21.302 1.00 0.00 H new ATOM 0 HD12 ILE A 5 18.693 10.046 19.706 1.00 0.00 H new ATOM 0 HD13 ILE A 5 20.212 10.956 19.883 1.00 0.00 H new ATOM 77 N GLN A 6 16.269 14.433 21.875 1.00 0.00 N ATOM 78 CA GLN A 6 16.181 15.435 22.918 1.00 0.00 C ATOM 79 C GLN A 6 17.508 15.665 23.628 1.00 0.00 C ATOM 80 O GLN A 6 18.156 14.723 24.081 1.00 0.00 O ATOM 81 CB GLN A 6 14.991 15.179 23.839 1.00 0.00 C ATOM 82 CG GLN A 6 13.689 15.608 23.168 1.00 0.00 C ATOM 83 CD GLN A 6 12.516 15.710 24.133 1.00 0.00 C ATOM 84 OE1 GLN A 6 11.586 14.910 24.060 1.00 0.00 O ATOM 85 NE2 GLN A 6 12.520 16.658 25.073 1.00 0.00 N ATOM 0 H GLN A 6 15.720 13.590 22.045 1.00 0.00 H new ATOM 0 HA GLN A 6 15.974 16.394 22.444 1.00 0.00 H new ATOM 0 HB2 GLN A 6 14.943 14.120 24.094 1.00 0.00 H new ATOM 0 HB3 GLN A 6 15.123 15.726 24.772 1.00 0.00 H new ATOM 0 HG2 GLN A 6 13.839 16.574 22.686 1.00 0.00 H new ATOM 0 HG3 GLN A 6 13.442 14.895 22.382 1.00 0.00 H new ATOM 0 HE21 GLN A 6 13.295 17.319 25.128 1.00 0.00 H new ATOM 0 HE22 GLN A 6 11.748 16.722 25.736 1.00 0.00 H new ATOM 94 N ALA A 7 17.931 16.930 23.626 1.00 0.00 N ATOM 95 CA ALA A 7 19.064 17.492 24.334 1.00 0.00 C ATOM 96 C ALA A 7 18.918 19.007 24.386 1.00 0.00 C ATOM 97 O ALA A 7 18.075 19.538 23.666 1.00 0.00 O ATOM 98 CB ALA A 7 20.349 17.127 23.597 1.00 0.00 C ATOM 0 H ALA A 7 17.443 17.641 23.081 1.00 0.00 H new ATOM 0 HA ALA A 7 19.102 17.094 25.348 1.00 0.00 H new ATOM 0 HB1 ALA A 7 21.204 17.548 24.126 1.00 0.00 H new ATOM 0 HB2 ALA A 7 20.448 16.042 23.553 1.00 0.00 H new ATOM 0 HB3 ALA A 7 20.315 17.530 22.585 1.00 0.00 H new ATOM 104 N LEU A 8 19.776 19.718 25.120 1.00 0.00 N ATOM 105 CA LEU A 8 19.825 21.166 25.123 1.00 0.00 C ATOM 106 C LEU A 8 20.511 21.682 23.866 1.00 0.00 C ATOM 107 O LEU A 8 21.715 21.497 23.705 1.00 0.00 O ATOM 108 CB LEU A 8 20.484 21.672 26.402 1.00 0.00 C ATOM 109 CG LEU A 8 19.898 22.918 27.060 1.00 0.00 C ATOM 110 CD1 LEU A 8 19.987 24.122 26.126 1.00 0.00 C ATOM 111 CD2 LEU A 8 18.479 22.704 27.577 1.00 0.00 C ATOM 0 H LEU A 8 20.465 19.288 25.737 1.00 0.00 H new ATOM 0 HA LEU A 8 18.809 21.559 25.110 1.00 0.00 H new ATOM 0 HB2 LEU A 8 20.460 20.864 27.133 1.00 0.00 H new ATOM 0 HB3 LEU A 8 21.533 21.871 26.182 1.00 0.00 H new ATOM 0 HG LEU A 8 20.507 23.128 27.939 1.00 0.00 H new ATOM 0 HD11 LEU A 8 19.563 24.997 26.619 1.00 0.00 H new ATOM 0 HD12 LEU A 8 21.031 24.315 25.880 1.00 0.00 H new ATOM 0 HD13 LEU A 8 19.431 23.915 25.212 1.00 0.00 H new ATOM 0 HD21 LEU A 8 18.116 23.624 28.034 1.00 0.00 H new ATOM 0 HD22 LEU A 8 17.827 22.429 26.748 1.00 0.00 H new ATOM 0 HD23 LEU A 8 18.479 21.906 28.319 1.00 0.00 H new ATOM 123 N ASP A 9 19.747 22.273 22.944 1.00 0.00 N ATOM 124 CA ASP A 9 20.260 22.778 21.687 1.00 0.00 C ATOM 125 C ASP A 9 21.249 23.921 21.867 1.00 0.00 C ATOM 126 O ASP A 9 21.162 24.681 22.830 1.00 0.00 O ATOM 127 CB ASP A 9 19.095 23.201 20.797 1.00 0.00 C ATOM 128 CG ASP A 9 19.468 23.245 19.322 1.00 0.00 C ATOM 129 OD1 ASP A 9 19.964 24.291 18.852 1.00 0.00 O ATOM 0 H ASP A 9 18.743 22.412 23.060 1.00 0.00 H new ATOM 0 HA ASP A 9 20.816 21.971 21.209 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.266 22.508 20.937 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.744 24.185 21.108 1.00 0.00 H new ATOM 134 N SER A 10 22.204 24.119 20.955 1.00 0.00 N ATOM 135 CA SER A 10 23.070 25.280 20.927 1.00 0.00 C ATOM 136 C SER A 10 22.283 26.568 20.732 1.00 0.00 C ATOM 137 O SER A 10 22.628 27.590 21.322 1.00 0.00 O ATOM 138 CB SER A 10 24.109 25.172 19.813 1.00 0.00 C ATOM 139 OG SER A 10 25.075 24.199 20.142 1.00 0.00 O ATOM 0 H SER A 10 22.394 23.457 20.203 1.00 0.00 H new ATOM 0 HA SER A 10 23.571 25.310 21.894 1.00 0.00 H new ATOM 0 HB2 SER A 10 23.621 24.908 18.875 1.00 0.00 H new ATOM 0 HB3 SER A 10 24.592 26.137 19.661 1.00 0.00 H new ATOM 0 HG SER A 10 24.629 23.351 20.346 1.00 0.00 H new ATOM 145 N VAL A 11 21.291 26.537 19.838 1.00 0.00 N ATOM 146 CA VAL A 11 20.542 27.629 19.249 1.00 0.00 C ATOM 147 C VAL A 11 19.101 27.664 19.737 1.00 0.00 C ATOM 148 O VAL A 11 18.678 28.627 20.370 1.00 0.00 O ATOM 149 CB VAL A 11 20.610 27.601 17.725 1.00 0.00 C ATOM 150 CG1 VAL A 11 19.934 28.807 17.078 1.00 0.00 C ATOM 151 CG2 VAL A 11 22.066 27.626 17.266 1.00 0.00 C ATOM 0 H VAL A 11 20.964 25.642 19.475 1.00 0.00 H new ATOM 0 HA VAL A 11 21.017 28.551 19.584 1.00 0.00 H new ATOM 0 HB VAL A 11 20.095 26.690 17.422 1.00 0.00 H new ATOM 0 HG11 VAL A 11 20.015 28.731 15.994 1.00 0.00 H new ATOM 0 HG12 VAL A 11 18.882 28.831 17.363 1.00 0.00 H new ATOM 0 HG13 VAL A 11 20.422 29.722 17.415 1.00 0.00 H new ATOM 0 HG21 VAL A 11 22.105 27.606 16.177 1.00 0.00 H new ATOM 0 HG22 VAL A 11 22.546 28.534 17.629 1.00 0.00 H new ATOM 0 HG23 VAL A 11 22.588 26.756 17.664 1.00 0.00 H new ATOM 161 N SER A 12 18.320 26.638 19.385 1.00 0.00 N ATOM 162 CA SER A 12 16.880 26.633 19.536 1.00 0.00 C ATOM 163 C SER A 12 16.285 25.232 19.565 1.00 0.00 C ATOM 164 O SER A 12 16.861 24.304 19.001 1.00 0.00 O ATOM 165 CB SER A 12 16.236 27.484 18.446 1.00 0.00 C ATOM 166 OG SER A 12 16.637 27.151 17.136 1.00 0.00 O ATOM 0 H SER A 12 18.687 25.777 18.981 1.00 0.00 H new ATOM 0 HA SER A 12 16.659 27.070 20.510 1.00 0.00 H new ATOM 0 HB2 SER A 12 15.153 27.386 18.518 1.00 0.00 H new ATOM 0 HB3 SER A 12 16.474 28.531 18.631 1.00 0.00 H new ATOM 0 HG SER A 12 16.182 27.737 16.496 1.00 0.00 H new ATOM 172 N GLY A 13 15.120 25.089 20.200 1.00 0.00 N ATOM 173 CA GLY A 13 14.376 23.851 20.312 1.00 0.00 C ATOM 174 C GLY A 13 14.865 22.959 21.444 1.00 0.00 C ATOM 175 O GLY A 13 15.851 23.242 22.122 1.00 0.00 O ATOM 0 H GLY A 13 14.658 25.870 20.666 1.00 0.00 H new ATOM 0 HA2 GLY A 13 13.322 24.081 20.468 1.00 0.00 H new ATOM 0 HA3 GLY A 13 14.447 23.305 19.371 1.00 0.00 H new ATOM 179 N GLN A 14 14.165 21.836 21.621 1.00 0.00 N ATOM 180 CA GLN A 14 14.397 20.841 22.648 1.00 0.00 C ATOM 181 C GLN A 14 15.340 19.709 22.267 1.00 0.00 C ATOM 182 O GLN A 14 15.318 18.675 22.931 1.00 0.00 O ATOM 183 CB GLN A 14 13.075 20.386 23.260 1.00 0.00 C ATOM 184 CG GLN A 14 12.148 19.668 22.284 1.00 0.00 C ATOM 185 CD GLN A 14 10.876 19.201 22.976 1.00 0.00 C ATOM 186 OE1 GLN A 14 10.567 18.014 23.043 1.00 0.00 O ATOM 187 NE2 GLN A 14 10.041 20.116 23.476 1.00 0.00 N ATOM 0 H GLN A 14 13.382 21.592 21.015 1.00 0.00 H new ATOM 0 HA GLN A 14 14.968 21.339 23.432 1.00 0.00 H new ATOM 0 HB2 GLN A 14 13.285 19.722 24.099 1.00 0.00 H new ATOM 0 HB3 GLN A 14 12.556 21.255 23.664 1.00 0.00 H new ATOM 0 HG2 GLN A 14 11.893 20.336 21.462 1.00 0.00 H new ATOM 0 HG3 GLN A 14 12.665 18.812 21.851 1.00 0.00 H new ATOM 0 HE21 GLN A 14 10.282 21.106 23.429 1.00 0.00 H new ATOM 0 HE22 GLN A 14 9.163 19.825 23.905 1.00 0.00 H new ATOM 196 N PHE A 15 16.104 19.807 21.178 1.00 0.00 N ATOM 197 CA PHE A 15 16.882 18.723 20.613 1.00 0.00 C ATOM 198 C PHE A 15 18.363 19.025 20.431 1.00 0.00 C ATOM 199 O PHE A 15 18.808 20.166 20.538 1.00 0.00 O ATOM 200 CB PHE A 15 16.290 18.319 19.266 1.00 0.00 C ATOM 201 CG PHE A 15 14.820 17.973 19.258 1.00 0.00 C ATOM 202 CD1 PHE A 15 14.327 16.830 19.900 1.00 0.00 C ATOM 203 CD2 PHE A 15 13.949 18.785 18.522 1.00 0.00 C ATOM 204 CE1 PHE A 15 12.987 16.450 19.752 1.00 0.00 C ATOM 205 CE2 PHE A 15 12.618 18.393 18.333 1.00 0.00 C ATOM 206 CZ PHE A 15 12.150 17.219 18.935 1.00 0.00 C ATOM 0 H PHE A 15 16.196 20.677 20.653 1.00 0.00 H new ATOM 0 HA PHE A 15 16.825 17.913 21.340 1.00 0.00 H new ATOM 0 HB2 PHE A 15 16.453 19.135 18.562 1.00 0.00 H new ATOM 0 HB3 PHE A 15 16.846 17.459 18.892 1.00 0.00 H new ATOM 0 HD1 PHE A 15 14.986 16.236 20.515 1.00 0.00 H new ATOM 0 HD2 PHE A 15 14.304 19.714 18.100 1.00 0.00 H new ATOM 0 HE1 PHE A 15 12.605 15.577 20.260 1.00 0.00 H new ATOM 0 HE2 PHE A 15 11.956 18.993 17.726 1.00 0.00 H new ATOM 0 HZ PHE A 15 11.131 16.903 18.767 1.00 0.00 H new ATOM 216 N ARG A 16 19.163 18.006 20.110 1.00 0.00 N ATOM 217 CA ARG A 16 20.596 18.079 19.910 1.00 0.00 C ATOM 218 C ARG A 16 20.999 18.798 18.631 1.00 0.00 C ATOM 219 O ARG A 16 20.265 18.794 17.646 1.00 0.00 O ATOM 220 CB ARG A 16 21.098 16.641 20.008 1.00 0.00 C ATOM 221 CG ARG A 16 22.573 16.634 20.400 1.00 0.00 C ATOM 222 CD ARG A 16 23.067 15.224 20.711 1.00 0.00 C ATOM 223 NE ARG A 16 24.442 15.300 21.205 1.00 0.00 N ATOM 224 CZ ARG A 16 25.180 14.355 21.804 1.00 0.00 C ATOM 225 NH1 ARG A 16 24.704 13.123 22.025 1.00 0.00 N1+ ATOM 226 NH2 ARG A 16 26.409 14.680 22.226 1.00 0.00 N ATOM 0 H ARG A 16 18.801 17.062 19.978 1.00 0.00 H new ATOM 0 HA ARG A 16 21.068 18.700 20.672 1.00 0.00 H new ATOM 0 HB2 ARG A 16 20.514 16.092 20.746 1.00 0.00 H new ATOM 0 HB3 ARG A 16 20.964 16.133 19.053 1.00 0.00 H new ATOM 0 HG2 ARG A 16 23.167 17.057 19.590 1.00 0.00 H new ATOM 0 HG3 ARG A 16 22.721 17.272 21.271 1.00 0.00 H new ATOM 0 HD2 ARG A 16 22.424 14.756 21.456 1.00 0.00 H new ATOM 0 HD3 ARG A 16 23.022 14.603 19.816 1.00 0.00 H new ATOM 0 HE ARG A 16 24.905 16.200 21.075 1.00 0.00 H new ATOM 0 HH11 ARG A 16 23.756 12.883 21.735 1.00 0.00 H new ATOM 0 HH12 ARG A 16 25.289 12.425 22.483 1.00 0.00 H new ATOM 0 HH21 ARG A 16 26.762 15.627 22.088 1.00 0.00 H new ATOM 0 HH22 ARG A 16 26.992 13.980 22.685 1.00 0.00 H new ATOM 240 N ASP A 17 22.215 19.345 18.665 1.00 0.00 N ATOM 241 CA ASP A 17 23.031 19.691 17.517 1.00 0.00 C ATOM 242 C ASP A 17 23.247 18.501 16.593 1.00 0.00 C ATOM 243 O ASP A 17 23.398 17.366 17.042 1.00 0.00 O ATOM 244 CB ASP A 17 24.372 20.239 17.994 1.00 0.00 C ATOM 245 CG ASP A 17 24.251 21.652 18.550 1.00 0.00 C ATOM 246 OD1 ASP A 17 24.327 22.633 17.779 1.00 0.00 O1- ATOM 247 OD2 ASP A 17 24.118 21.797 19.784 1.00 0.00 O ATOM 0 H ASP A 17 22.676 19.568 19.547 1.00 0.00 H new ATOM 0 HA ASP A 17 22.503 20.453 16.944 1.00 0.00 H new ATOM 0 HB2 ASP A 17 24.779 19.582 18.762 1.00 0.00 H new ATOM 0 HB3 ASP A 17 25.080 20.236 17.165 1.00 0.00 H new ATOM 252 N GLN A 18 23.237 18.777 15.287 1.00 0.00 N ATOM 253 CA GLN A 18 23.411 17.804 14.229 1.00 0.00 C ATOM 254 C GLN A 18 24.825 17.245 14.166 1.00 0.00 C ATOM 255 O GLN A 18 25.048 16.082 13.837 1.00 0.00 O ATOM 256 CB GLN A 18 23.031 18.433 12.891 1.00 0.00 C ATOM 257 CG GLN A 18 22.828 17.357 11.827 1.00 0.00 C ATOM 258 CD GLN A 18 22.593 17.921 10.433 1.00 0.00 C ATOM 259 OE1 GLN A 18 23.524 18.170 9.671 1.00 0.00 O ATOM 260 NE2 GLN A 18 21.334 18.124 10.040 1.00 0.00 N ATOM 0 H GLN A 18 23.102 19.724 14.933 1.00 0.00 H new ATOM 0 HA GLN A 18 22.754 16.963 14.449 1.00 0.00 H new ATOM 0 HB2 GLN A 18 22.117 19.016 13.004 1.00 0.00 H new ATOM 0 HB3 GLN A 18 23.812 19.123 12.573 1.00 0.00 H new ATOM 0 HG2 GLN A 18 23.704 16.708 11.805 1.00 0.00 H new ATOM 0 HG3 GLN A 18 21.978 16.735 12.107 1.00 0.00 H new ATOM 0 HE21 GLN A 18 20.562 17.917 10.674 1.00 0.00 H new ATOM 0 HE22 GLN A 18 21.143 18.486 9.106 1.00 0.00 H new