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+ -179:sc= -0.129 (180deg=-0.142) USER MOD Single : A 3 THR OG1 : rot -110:sc= 1.3 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 -27:sc= 0.453 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 18 GLN : amide:sc= 0.925 K(o=0.92,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.402 22.231 18.618 1.00 0.00 N ATOM 2 CA GLY A 1 19.930 21.841 17.326 1.00 0.00 C ATOM 3 C GLY A 1 18.903 21.252 16.371 1.00 0.00 C ATOM 4 O GLY A 1 17.782 20.933 16.764 1.00 0.00 O ATOM 0 H3 GLY A 1 20.165 22.637 19.197 1.00 0.00 H new ATOM 0 HA2 GLY A 1 20.385 22.713 16.856 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.725 21.111 17.479 1.00 0.00 H new ATOM 8 N LEU A 2 19.268 21.148 15.091 1.00 0.00 N ATOM 9 CA LEU A 2 18.451 20.724 13.971 1.00 0.00 C ATOM 10 C LEU A 2 18.474 19.208 13.834 1.00 0.00 C ATOM 11 O LEU A 2 19.016 18.629 12.895 1.00 0.00 O ATOM 12 CB LEU A 2 18.865 21.527 12.742 1.00 0.00 C ATOM 13 CG LEU A 2 17.812 21.786 11.667 1.00 0.00 C ATOM 14 CD1 LEU A 2 18.394 22.684 10.579 1.00 0.00 C ATOM 15 CD2 LEU A 2 17.269 20.506 11.039 1.00 0.00 C ATOM 0 H LEU A 2 20.217 21.378 14.797 1.00 0.00 H new ATOM 0 HA LEU A 2 17.394 20.944 14.124 1.00 0.00 H new ATOM 0 HB2 LEU A 2 19.238 22.493 13.084 1.00 0.00 H new ATOM 0 HB3 LEU A 2 19.702 21.011 12.272 1.00 0.00 H new ATOM 0 HG LEU A 2 16.974 22.278 12.160 1.00 0.00 H new ATOM 0 HD11 LEU A 2 17.639 22.866 9.814 1.00 0.00 H new ATOM 0 HD12 LEU A 2 18.702 23.633 11.017 1.00 0.00 H new ATOM 0 HD13 LEU A 2 19.257 22.195 10.127 1.00 0.00 H new ATOM 0 HD21 LEU A 2 16.525 20.759 10.283 1.00 0.00 H new ATOM 0 HD22 LEU A 2 18.086 19.954 10.574 1.00 0.00 H new ATOM 0 HD23 LEU A 2 16.808 19.890 11.810 1.00 0.00 H new ATOM 27 N THR A 3 17.914 18.532 14.839 1.00 0.00 N ATOM 28 CA THR A 3 17.685 17.106 14.967 1.00 0.00 C ATOM 29 C THR A 3 16.325 16.827 15.588 1.00 0.00 C ATOM 30 O THR A 3 15.504 17.719 15.794 1.00 0.00 O ATOM 31 CB THR A 3 18.777 16.418 15.782 1.00 0.00 C ATOM 32 OG1 THR A 3 18.709 16.885 17.111 1.00 0.00 O ATOM 33 CG2 THR A 3 20.187 16.637 15.241 1.00 0.00 C ATOM 0 H THR A 3 17.578 19.029 15.664 1.00 0.00 H new ATOM 0 HA THR A 3 17.710 16.693 13.958 1.00 0.00 H new ATOM 0 HB THR A 3 18.591 15.346 15.720 1.00 0.00 H new ATOM 0 HG1 THR A 3 19.490 17.445 17.301 1.00 0.00 H new ATOM 0 HG21 THR A 3 20.905 16.117 15.875 1.00 0.00 H new ATOM 0 HG22 THR A 3 20.251 16.248 14.225 1.00 0.00 H new ATOM 0 HG23 THR A 3 20.413 17.703 15.236 1.00 0.00 H new ATOM 41 N GLN A 4 16.068 15.574 15.970 1.00 0.00 N ATOM 42 CA GLN A 4 14.873 15.083 16.627 1.00 0.00 C ATOM 43 C GLN A 4 15.192 14.270 17.873 1.00 0.00 C ATOM 44 O GLN A 4 14.336 13.535 18.359 1.00 0.00 O ATOM 45 CB GLN A 4 14.027 14.281 15.642 1.00 0.00 C ATOM 46 CG GLN A 4 13.712 14.964 14.313 1.00 0.00 C ATOM 47 CD GLN A 4 13.142 14.005 13.278 1.00 0.00 C ATOM 48 OE1 GLN A 4 12.092 13.392 13.460 1.00 0.00 O ATOM 49 NE2 GLN A 4 13.845 13.785 12.166 1.00 0.00 N ATOM 0 H GLN A 4 16.745 14.828 15.813 1.00 0.00 H new ATOM 0 HA GLN A 4 14.298 15.947 16.962 1.00 0.00 H new ATOM 0 HB2 GLN A 4 14.542 13.344 15.432 1.00 0.00 H new ATOM 0 HB3 GLN A 4 13.085 14.026 16.128 1.00 0.00 H new ATOM 0 HG2 GLN A 4 13.000 15.771 14.484 1.00 0.00 H new ATOM 0 HG3 GLN A 4 14.621 15.419 13.919 1.00 0.00 H new ATOM 0 HE21 GLN A 4 14.717 14.289 12.006 1.00 0.00 H new ATOM 0 HE22 GLN A 4 13.510 13.113 11.476 1.00 0.00 H new ATOM 58 N ILE A 5 16.415 14.387 18.398 1.00 0.00 N ATOM 59 CA ILE A 5 16.954 13.630 19.509 1.00 0.00 C ATOM 60 C ILE A 5 17.235 14.555 20.685 1.00 0.00 C ATOM 61 O ILE A 5 17.724 15.669 20.512 1.00 0.00 O ATOM 62 CB ILE A 5 18.204 12.898 19.030 1.00 0.00 C ATOM 63 CG1 ILE A 5 18.430 11.679 19.919 1.00 0.00 C ATOM 64 CG2 ILE A 5 19.452 13.769 18.906 1.00 0.00 C ATOM 65 CD1 ILE A 5 19.390 10.683 19.276 1.00 0.00 C ATOM 0 H ILE A 5 17.089 15.057 18.029 1.00 0.00 H new ATOM 0 HA ILE A 5 16.235 12.890 19.860 1.00 0.00 H new ATOM 0 HB ILE A 5 18.020 12.582 18.003 1.00 0.00 H new ATOM 0 HG12 ILE A 5 18.829 11.999 20.882 1.00 0.00 H new ATOM 0 HG13 ILE A 5 17.476 11.190 20.116 1.00 0.00 H new ATOM 0 HG21 ILE A 5 20.287 13.161 18.560 1.00 0.00 H new ATOM 0 HG22 ILE A 5 19.266 14.571 18.192 1.00 0.00 H new ATOM 0 HG23 ILE A 5 19.694 14.198 19.878 1.00 0.00 H new ATOM 0 HD11 ILE A 5 19.526 9.829 19.939 1.00 0.00 H new ATOM 0 HD12 ILE A 5 18.979 10.343 18.326 1.00 0.00 H new ATOM 0 HD13 ILE A 5 20.352 11.165 19.103 1.00 0.00 H new ATOM 77 N GLN A 6 16.858 14.164 21.905 1.00 0.00 N ATOM 78 CA GLN A 6 16.800 15.037 23.061 1.00 0.00 C ATOM 79 C GLN A 6 18.106 15.695 23.481 1.00 0.00 C ATOM 80 O GLN A 6 19.125 15.025 23.633 1.00 0.00 O ATOM 81 CB GLN A 6 16.144 14.312 24.233 1.00 0.00 C ATOM 82 CG GLN A 6 16.827 13.019 24.669 1.00 0.00 C ATOM 83 CD GLN A 6 16.378 12.622 26.068 1.00 0.00 C ATOM 84 OE1 GLN A 6 16.860 13.212 27.032 1.00 0.00 O ATOM 85 NE2 GLN A 6 15.440 11.689 26.248 1.00 0.00 N ATOM 0 H GLN A 6 16.579 13.205 22.113 1.00 0.00 H new ATOM 0 HA GLN A 6 16.188 15.879 22.739 1.00 0.00 H new ATOM 0 HB2 GLN A 6 16.111 14.991 25.085 1.00 0.00 H new ATOM 0 HB3 GLN A 6 15.112 14.085 23.966 1.00 0.00 H new ATOM 0 HG2 GLN A 6 16.590 12.221 23.965 1.00 0.00 H new ATOM 0 HG3 GLN A 6 17.909 13.149 24.652 1.00 0.00 H new ATOM 0 HE21 GLN A 6 15.044 11.203 25.444 1.00 0.00 H new ATOM 0 HE22 GLN A 6 15.120 11.463 27.190 1.00 0.00 H new ATOM 94 N ALA A 7 18.091 17.020 23.645 1.00 0.00 N ATOM 95 CA ALA A 7 19.079 17.846 24.309 1.00 0.00 C ATOM 96 C ALA A 7 18.502 19.192 24.724 1.00 0.00 C ATOM 97 O ALA A 7 17.310 19.456 24.577 1.00 0.00 O ATOM 98 CB ALA A 7 20.277 18.059 23.387 1.00 0.00 C ATOM 0 H ALA A 7 17.319 17.581 23.283 1.00 0.00 H new ATOM 0 HA ALA A 7 19.395 17.326 25.213 1.00 0.00 H new ATOM 0 HB1 ALA A 7 21.017 18.681 23.890 1.00 0.00 H new ATOM 0 HB2 ALA A 7 20.721 17.095 23.139 1.00 0.00 H new ATOM 0 HB3 ALA A 7 19.949 18.554 22.473 1.00 0.00 H new ATOM 104 N LEU A 8 19.327 20.077 25.288 1.00 0.00 N ATOM 105 CA LEU A 8 19.237 21.496 25.008 1.00 0.00 C ATOM 106 C LEU A 8 20.091 21.816 23.790 1.00 0.00 C ATOM 107 O LEU A 8 21.273 21.478 23.770 1.00 0.00 O ATOM 108 CB LEU A 8 19.581 22.338 26.233 1.00 0.00 C ATOM 109 CG LEU A 8 18.847 23.658 26.456 1.00 0.00 C ATOM 110 CD1 LEU A 8 19.007 24.614 25.278 1.00 0.00 C ATOM 111 CD2 LEU A 8 17.363 23.421 26.715 1.00 0.00 C ATOM 0 H LEU A 8 20.066 19.825 25.944 1.00 0.00 H new ATOM 0 HA LEU A 8 18.206 21.760 24.770 1.00 0.00 H new ATOM 0 HB2 LEU A 8 19.417 21.718 27.114 1.00 0.00 H new ATOM 0 HB3 LEU A 8 20.648 22.558 26.192 1.00 0.00 H new ATOM 0 HG LEU A 8 19.301 24.119 27.333 1.00 0.00 H new ATOM 0 HD11 LEU A 8 18.467 25.538 25.484 1.00 0.00 H new ATOM 0 HD12 LEU A 8 20.064 24.836 25.130 1.00 0.00 H new ATOM 0 HD13 LEU A 8 18.604 24.152 24.377 1.00 0.00 H new ATOM 0 HD21 LEU A 8 16.864 24.377 26.871 1.00 0.00 H new ATOM 0 HD22 LEU A 8 16.920 22.916 25.857 1.00 0.00 H new ATOM 0 HD23 LEU A 8 17.243 22.800 27.603 1.00 0.00 H new ATOM 123 N ASP A 9 19.534 22.483 22.776 1.00 0.00 N ATOM 124 CA ASP A 9 20.253 22.894 21.587 1.00 0.00 C ATOM 125 C ASP A 9 21.349 23.916 21.851 1.00 0.00 C ATOM 126 O ASP A 9 21.343 24.547 22.905 1.00 0.00 O ATOM 127 CB ASP A 9 19.195 23.510 20.675 1.00 0.00 C ATOM 128 CG ASP A 9 19.581 23.416 19.205 1.00 0.00 C ATOM 129 OD1 ASP A 9 20.269 24.335 18.710 1.00 0.00 O ATOM 0 H ASP A 9 18.551 22.754 22.767 1.00 0.00 H new ATOM 0 HA ASP A 9 20.763 22.033 21.155 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.242 23.004 20.832 1.00 0.00 H new ATOM 0 HB3 ASP A 9 19.049 24.556 20.945 1.00 0.00 H new ATOM 134 N SER A 10 22.198 24.241 20.873 1.00 0.00 N ATOM 135 CA SER A 10 23.216 25.269 20.934 1.00 0.00 C ATOM 136 C SER A 10 22.772 26.596 21.532 1.00 0.00 C ATOM 137 O SER A 10 23.254 27.022 22.579 1.00 0.00 O ATOM 138 CB SER A 10 23.784 25.514 19.539 1.00 0.00 C ATOM 139 OG SER A 10 22.817 25.713 18.532 1.00 0.00 O ATOM 0 H SER A 10 22.185 23.762 19.972 1.00 0.00 H new ATOM 0 HA SER A 10 23.970 24.878 21.617 1.00 0.00 H new ATOM 0 HB2 SER A 10 24.435 26.388 19.576 1.00 0.00 H new ATOM 0 HB3 SER A 10 24.407 24.664 19.262 1.00 0.00 H new ATOM 0 HG SER A 10 21.986 25.258 18.782 1.00 0.00 H new ATOM 145 N VAL A 11 21.820 27.273 20.886 1.00 0.00 N ATOM 146 CA VAL A 11 21.133 28.411 21.466 1.00 0.00 C ATOM 147 C VAL A 11 19.959 27.915 22.299 1.00 0.00 C ATOM 148 O VAL A 11 19.960 28.040 23.521 1.00 0.00 O ATOM 149 CB VAL A 11 20.620 29.385 20.410 1.00 0.00 C ATOM 150 CG1 VAL A 11 19.946 30.584 21.070 1.00 0.00 C ATOM 151 CG2 VAL A 11 21.666 29.882 19.416 1.00 0.00 C ATOM 0 H VAL A 11 21.509 27.040 19.943 1.00 0.00 H new ATOM 0 HA VAL A 11 21.853 28.947 22.085 1.00 0.00 H new ATOM 0 HB VAL A 11 19.906 28.803 19.827 1.00 0.00 H new ATOM 0 HG11 VAL A 11 19.586 31.268 20.301 1.00 0.00 H new ATOM 0 HG12 VAL A 11 19.105 30.242 21.674 1.00 0.00 H new ATOM 0 HG13 VAL A 11 20.664 31.100 21.707 1.00 0.00 H new ATOM 0 HG21 VAL A 11 21.199 30.568 18.709 1.00 0.00 H new ATOM 0 HG22 VAL A 11 22.461 30.400 19.953 1.00 0.00 H new ATOM 0 HG23 VAL A 11 22.086 29.034 18.875 1.00 0.00 H new ATOM 161 N SER A 12 18.976 27.272 21.664 1.00 0.00 N ATOM 162 CA SER A 12 17.709 26.899 22.262 1.00 0.00 C ATOM 163 C SER A 12 16.871 25.998 21.367 1.00 0.00 C ATOM 164 O SER A 12 16.993 25.994 20.145 1.00 0.00 O ATOM 165 CB SER A 12 16.878 28.155 22.510 1.00 0.00 C ATOM 166 OG SER A 12 16.616 28.958 21.380 1.00 0.00 O ATOM 0 H SER A 12 19.051 26.991 20.686 1.00 0.00 H new ATOM 0 HA SER A 12 17.951 26.364 23.180 1.00 0.00 H new ATOM 0 HB2 SER A 12 15.925 27.856 22.947 1.00 0.00 H new ATOM 0 HB3 SER A 12 17.391 28.765 23.253 1.00 0.00 H new ATOM 0 HG SER A 12 16.078 29.732 21.647 1.00 0.00 H new ATOM 172 N GLY A 13 15.968 25.237 21.992 1.00 0.00 N ATOM 173 CA GLY A 13 15.183 24.178 21.391 1.00 0.00 C ATOM 174 C GLY A 13 15.498 22.838 22.038 1.00 0.00 C ATOM 175 O GLY A 13 16.516 22.656 22.702 1.00 0.00 O ATOM 0 H GLY A 13 15.761 25.357 22.984 1.00 0.00 H new ATOM 0 HA2 GLY A 13 14.121 24.399 21.501 1.00 0.00 H new ATOM 0 HA3 GLY A 13 15.389 24.128 20.322 1.00 0.00 H new ATOM 179 N GLN A 14 14.566 21.890 21.916 1.00 0.00 N ATOM 180 CA GLN A 14 14.489 20.687 22.721 1.00 0.00 C ATOM 181 C GLN A 14 15.336 19.539 22.190 1.00 0.00 C ATOM 182 O GLN A 14 15.298 18.450 22.759 1.00 0.00 O ATOM 183 CB GLN A 14 13.031 20.262 22.874 1.00 0.00 C ATOM 184 CG GLN A 14 12.396 19.821 21.558 1.00 0.00 C ATOM 185 CD GLN A 14 10.973 19.293 21.659 1.00 0.00 C ATOM 186 OE1 GLN A 14 10.536 18.743 22.667 1.00 0.00 O ATOM 187 NE2 GLN A 14 10.159 19.497 20.619 1.00 0.00 N ATOM 0 H GLN A 14 13.819 21.950 21.224 1.00 0.00 H new ATOM 0 HA GLN A 14 14.908 20.933 23.697 1.00 0.00 H new ATOM 0 HB2 GLN A 14 12.970 19.444 23.592 1.00 0.00 H new ATOM 0 HB3 GLN A 14 12.458 21.092 23.287 1.00 0.00 H new ATOM 0 HG2 GLN A 14 12.403 20.667 20.871 1.00 0.00 H new ATOM 0 HG3 GLN A 14 13.021 19.046 21.115 1.00 0.00 H new ATOM 0 HE21 GLN A 14 10.511 19.953 19.777 1.00 0.00 H new ATOM 0 HE22 GLN A 14 9.185 19.197 20.667 1.00 0.00 H new ATOM 196 N PHE A 15 16.096 19.718 21.106 1.00 0.00 N ATOM 197 CA PHE A 15 16.849 18.646 20.488 1.00 0.00 C ATOM 198 C PHE A 15 18.315 19.012 20.300 1.00 0.00 C ATOM 199 O PHE A 15 18.742 20.156 20.442 1.00 0.00 O ATOM 200 CB PHE A 15 16.196 18.236 19.170 1.00 0.00 C ATOM 201 CG PHE A 15 14.752 17.795 19.205 1.00 0.00 C ATOM 202 CD1 PHE A 15 14.347 16.712 19.992 1.00 0.00 C ATOM 203 CD2 PHE A 15 13.836 18.488 18.404 1.00 0.00 C ATOM 204 CE1 PHE A 15 12.997 16.339 20.042 1.00 0.00 C ATOM 205 CE2 PHE A 15 12.505 18.053 18.386 1.00 0.00 C ATOM 206 CZ PHE A 15 12.079 17.028 19.239 1.00 0.00 C ATOM 0 H PHE A 15 16.200 20.618 20.638 1.00 0.00 H new ATOM 0 HA PHE A 15 16.831 17.789 21.162 1.00 0.00 H new ATOM 0 HB2 PHE A 15 16.272 19.079 18.483 1.00 0.00 H new ATOM 0 HB3 PHE A 15 16.784 17.423 18.744 1.00 0.00 H new ATOM 0 HD1 PHE A 15 15.078 16.160 20.564 1.00 0.00 H new ATOM 0 HD2 PHE A 15 14.148 19.337 17.814 1.00 0.00 H new ATOM 0 HE1 PHE A 15 12.671 15.536 20.687 1.00 0.00 H new ATOM 0 HE2 PHE A 15 11.801 18.512 17.708 1.00 0.00 H new ATOM 0 HZ PHE A 15 11.032 16.766 19.278 1.00 0.00 H new ATOM 216 N ARG A 16 19.118 18.000 19.965 1.00 0.00 N ATOM 217 CA ARG A 16 20.566 17.995 19.904 1.00 0.00 C ATOM 218 C ARG A 16 21.152 18.647 18.659 1.00 0.00 C ATOM 219 O ARG A 16 20.496 18.719 17.623 1.00 0.00 O ATOM 220 CB ARG A 16 21.027 16.553 20.091 1.00 0.00 C ATOM 221 CG ARG A 16 22.439 16.507 20.670 1.00 0.00 C ATOM 222 CD ARG A 16 22.694 15.136 21.290 1.00 0.00 C ATOM 223 NE ARG A 16 23.996 15.126 21.957 1.00 0.00 N ATOM 224 CZ ARG A 16 24.560 14.096 22.601 1.00 0.00 C ATOM 225 NH1 ARG A 16 23.848 12.996 22.880 1.00 0.00 N1+ ATOM 226 NH2 ARG A 16 25.843 14.148 22.985 1.00 0.00 N ATOM 0 H ARG A 16 18.732 17.091 19.710 1.00 0.00 H new ATOM 0 HA ARG A 16 20.949 18.626 20.706 1.00 0.00 H new ATOM 0 HB2 ARG A 16 20.339 16.030 20.755 1.00 0.00 H new ATOM 0 HB3 ARG A 16 21.004 16.032 19.134 1.00 0.00 H new ATOM 0 HG2 ARG A 16 23.171 16.705 19.887 1.00 0.00 H new ATOM 0 HG3 ARG A 16 22.560 17.286 21.423 1.00 0.00 H new ATOM 0 HD2 ARG A 16 21.907 14.899 22.006 1.00 0.00 H new ATOM 0 HD3 ARG A 16 22.665 14.367 20.518 1.00 0.00 H new ATOM 0 HE ARG A 16 24.530 15.994 21.929 1.00 0.00 H new ATOM 0 HH11 ARG A 16 22.868 12.938 22.602 1.00 0.00 H new ATOM 0 HH12 ARG A 16 24.285 12.216 23.371 1.00 0.00 H new ATOM 0 HH21 ARG A 16 26.401 14.979 22.787 1.00 0.00 H new ATOM 0 HH22 ARG A 16 26.261 13.357 23.475 1.00 0.00 H new ATOM 240 N ASP A 17 22.385 19.145 18.780 1.00 0.00 N ATOM 241 CA ASP A 17 23.123 19.704 17.666 1.00 0.00 C ATOM 242 C ASP A 17 23.554 18.583 16.730 1.00 0.00 C ATOM 243 O ASP A 17 24.014 17.521 17.141 1.00 0.00 O ATOM 244 CB ASP A 17 24.264 20.588 18.162 1.00 0.00 C ATOM 245 CG ASP A 17 23.752 21.718 19.043 1.00 0.00 C ATOM 246 OD1 ASP A 17 22.967 22.556 18.548 1.00 0.00 O1- ATOM 247 OD2 ASP A 17 24.162 21.792 20.221 1.00 0.00 O ATOM 0 H ASP A 17 22.895 19.168 19.663 1.00 0.00 H new ATOM 0 HA ASP A 17 22.486 20.367 17.080 1.00 0.00 H new ATOM 0 HB2 ASP A 17 24.977 19.983 18.722 1.00 0.00 H new ATOM 0 HB3 ASP A 17 24.800 21.005 17.309 1.00 0.00 H new ATOM 252 N GLN A 18 23.373 18.821 15.429 1.00 0.00 N ATOM 253 CA GLN A 18 23.361 17.816 14.386 1.00 0.00 C ATOM 254 C GLN A 18 24.694 17.102 14.209 1.00 0.00 C ATOM 255 O GLN A 18 24.753 15.928 13.850 1.00 0.00 O ATOM 256 CB GLN A 18 22.910 18.494 13.095 1.00 0.00 C ATOM 257 CG GLN A 18 22.599 17.511 11.970 1.00 0.00 C ATOM 258 CD GLN A 18 22.085 18.220 10.724 1.00 0.00 C ATOM 259 OE1 GLN A 18 22.724 18.206 9.674 1.00 0.00 O ATOM 260 NE2 GLN A 18 20.902 18.838 10.756 1.00 0.00 N ATOM 0 H GLN A 18 23.225 19.763 15.067 1.00 0.00 H new ATOM 0 HA GLN A 18 22.666 17.026 14.672 1.00 0.00 H new ATOM 0 HB2 GLN A 18 22.023 19.093 13.299 1.00 0.00 H new ATOM 0 HB3 GLN A 18 23.689 19.180 12.763 1.00 0.00 H new ATOM 0 HG2 GLN A 18 23.498 16.947 11.722 1.00 0.00 H new ATOM 0 HG3 GLN A 18 21.855 16.792 12.312 1.00 0.00 H new ATOM 0 HE21 GLN A 18 20.360 18.858 11.620 1.00 0.00 H new ATOM 0 HE22 GLN A 18 20.540 19.290 9.916 1.00 0.00 H new