USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 121 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+ -91:sc= 0.481 (180deg=-0.219) USER MOD Single : A 3 THR OG1 : rot -78:sc= 0.94 USER MOD Single : A 5 MET CE :methyl 180:sc= -0.026 (180deg=-0.026) USER MOD Single : A 10 SER OG : rot 78:sc= 1.18 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 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.0506 K(o=-0.051,f=-0.63) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 24.345 18.776 23.530 1.00 0.00 N ATOM 2 CA GLY A 1 24.310 18.501 22.109 1.00 0.00 C ATOM 3 C GLY A 1 25.062 19.501 21.241 1.00 0.00 C ATOM 4 O GLY A 1 25.863 20.278 21.756 1.00 0.00 O ATOM 0 H3 GLY A 1 25.158 18.289 23.958 1.00 0.00 H new ATOM 0 HA2 GLY A 1 24.725 17.508 21.936 1.00 0.00 H new ATOM 0 HA3 GLY A 1 23.270 18.472 21.785 1.00 0.00 H new ATOM 8 N PRO A 2 24.907 19.473 19.915 1.00 0.00 N ATOM 9 CA PRO A 2 25.720 20.175 18.944 1.00 0.00 C ATOM 10 C PRO A 2 25.183 21.522 18.478 1.00 0.00 C ATOM 11 O PRO A 2 25.627 22.038 17.455 1.00 0.00 O ATOM 12 CB PRO A 2 25.837 19.204 17.772 1.00 0.00 C ATOM 13 CG PRO A 2 24.470 18.527 17.776 1.00 0.00 C ATOM 14 CD PRO A 2 24.174 18.403 19.268 1.00 0.00 C ATOM 0 HA PRO A 2 26.672 20.444 19.402 1.00 0.00 H new ATOM 0 HB2 PRO A 2 26.032 19.721 16.833 1.00 0.00 H new ATOM 0 HB3 PRO A 2 26.646 18.488 17.916 1.00 0.00 H new ATOM 0 HG2 PRO A 2 23.718 19.125 17.260 1.00 0.00 H new ATOM 0 HG3 PRO A 2 24.496 17.555 17.284 1.00 0.00 H new ATOM 0 HD2 PRO A 2 23.105 18.491 19.462 1.00 0.00 H new ATOM 0 HD3 PRO A 2 24.488 17.431 19.648 1.00 0.00 H new ATOM 22 N THR A 3 24.233 22.171 19.155 1.00 0.00 N ATOM 23 CA THR A 3 23.705 23.462 18.765 1.00 0.00 C ATOM 24 C THR A 3 24.729 24.580 18.901 1.00 0.00 C ATOM 25 O THR A 3 25.784 24.398 19.504 1.00 0.00 O ATOM 26 CB THR A 3 22.513 23.821 19.647 1.00 0.00 C ATOM 27 OG1 THR A 3 22.986 23.932 20.971 1.00 0.00 O ATOM 28 CG2 THR A 3 21.339 22.856 19.504 1.00 0.00 C ATOM 0 H THR A 3 23.807 21.799 20.004 1.00 0.00 H new ATOM 0 HA THR A 3 23.419 23.374 17.717 1.00 0.00 H new ATOM 0 HB THR A 3 22.093 24.774 19.324 1.00 0.00 H new ATOM 0 HG1 THR A 3 23.108 23.037 21.351 1.00 0.00 H new ATOM 0 HG21 THR A 3 20.527 23.171 20.159 1.00 0.00 H new ATOM 0 HG22 THR A 3 20.992 22.856 18.471 1.00 0.00 H new ATOM 0 HG23 THR A 3 21.658 21.851 19.780 1.00 0.00 H new ATOM 36 N PRO A 4 24.434 25.790 18.420 1.00 0.00 N ATOM 37 CA PRO A 4 25.208 26.973 18.740 1.00 0.00 C ATOM 38 C PRO A 4 24.756 27.655 20.022 1.00 0.00 C ATOM 39 O PRO A 4 25.321 28.688 20.378 1.00 0.00 O ATOM 40 CB PRO A 4 25.133 27.866 17.505 1.00 0.00 C ATOM 41 CG PRO A 4 23.746 27.547 16.953 1.00 0.00 C ATOM 42 CD PRO A 4 23.473 26.109 17.383 1.00 0.00 C ATOM 0 HA PRO A 4 26.244 26.717 18.960 1.00 0.00 H new ATOM 0 HB2 PRO A 4 25.236 28.921 17.760 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.919 27.633 16.787 1.00 0.00 H new ATOM 0 HG2 PRO A 4 22.995 28.228 17.353 1.00 0.00 H new ATOM 0 HG3 PRO A 4 23.720 27.646 15.868 1.00 0.00 H new ATOM 0 HD2 PRO A 4 22.454 26.004 17.755 1.00 0.00 H new ATOM 0 HD3 PRO A 4 23.575 25.427 16.539 1.00 0.00 H new ATOM 50 N MET A 5 23.814 27.091 20.781 1.00 0.00 N ATOM 51 CA MET A 5 23.290 27.613 22.027 1.00 0.00 C ATOM 52 C MET A 5 23.997 26.960 23.207 1.00 0.00 C ATOM 53 O MET A 5 23.786 25.775 23.455 1.00 0.00 O ATOM 54 CB MET A 5 21.788 27.362 22.119 1.00 0.00 C ATOM 55 CG MET A 5 21.028 28.351 21.241 1.00 0.00 C ATOM 56 SD MET A 5 21.104 28.077 19.452 1.00 0.00 S ATOM 57 CE MET A 5 21.146 29.768 18.810 1.00 0.00 C ATOM 0 H MET A 5 23.377 26.207 20.520 1.00 0.00 H new ATOM 0 HA MET A 5 23.469 28.688 22.055 1.00 0.00 H new ATOM 0 HB2 MET A 5 21.564 26.342 21.807 1.00 0.00 H new ATOM 0 HB3 MET A 5 21.460 27.458 23.154 1.00 0.00 H new ATOM 0 HG2 MET A 5 19.981 28.339 21.543 1.00 0.00 H new ATOM 0 HG3 MET A 5 21.408 29.351 21.448 1.00 0.00 H new ATOM 0 HE1 MET A 5 21.193 29.743 17.721 1.00 0.00 H new ATOM 0 HE2 MET A 5 20.246 30.298 19.122 1.00 0.00 H new ATOM 0 HE3 MET A 5 22.024 30.283 19.200 1.00 0.00 H new ATOM 67 N VAL A 6 24.870 27.644 23.948 1.00 0.00 N ATOM 68 CA VAL A 6 25.577 27.085 25.083 1.00 0.00 C ATOM 69 C VAL A 6 24.582 26.643 26.146 1.00 0.00 C ATOM 70 O VAL A 6 23.629 27.377 26.398 1.00 0.00 O ATOM 71 CB VAL A 6 26.600 28.071 25.640 1.00 0.00 C ATOM 72 CG1 VAL A 6 27.561 27.334 26.569 1.00 0.00 C ATOM 73 CG2 VAL A 6 27.463 28.711 24.556 1.00 0.00 C ATOM 0 H VAL A 6 25.104 28.620 23.766 1.00 0.00 H new ATOM 0 HA VAL A 6 26.134 26.209 24.752 1.00 0.00 H new ATOM 0 HB VAL A 6 26.027 28.846 26.149 1.00 0.00 H new ATOM 0 HG11 VAL A 6 28.292 28.037 26.968 1.00 0.00 H new ATOM 0 HG12 VAL A 6 27.002 26.887 27.391 1.00 0.00 H new ATOM 0 HG13 VAL A 6 28.076 26.551 26.013 1.00 0.00 H new ATOM 0 HG21 VAL A 6 28.170 29.402 25.015 1.00 0.00 H new ATOM 0 HG22 VAL A 6 28.009 27.935 24.020 1.00 0.00 H new ATOM 0 HG23 VAL A 6 26.826 29.254 23.858 1.00 0.00 H new ATOM 83 N GLY A 7 24.812 25.503 26.801 1.00 0.00 N ATOM 84 CA GLY A 7 23.971 24.953 27.844 1.00 0.00 C ATOM 85 C GLY A 7 24.002 23.445 28.053 1.00 0.00 C ATOM 86 O GLY A 7 24.914 22.796 27.545 1.00 0.00 O ATOM 0 H GLY A 7 25.626 24.920 26.604 1.00 0.00 H new ATOM 0 HA2 GLY A 7 24.249 25.428 28.785 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.941 25.242 27.633 1.00 0.00 H new ATOM 90 N LEU A 8 23.075 22.868 28.822 1.00 0.00 N ATOM 91 CA LEU A 8 23.027 21.450 29.114 1.00 0.00 C ATOM 92 C LEU A 8 22.742 20.625 27.867 1.00 0.00 C ATOM 93 O LEU A 8 22.038 21.060 26.957 1.00 0.00 O ATOM 94 CB LEU A 8 21.916 21.213 30.134 1.00 0.00 C ATOM 95 CG LEU A 8 22.089 21.884 31.494 1.00 0.00 C ATOM 96 CD1 LEU A 8 20.911 21.504 32.388 1.00 0.00 C ATOM 97 CD2 LEU A 8 23.338 21.456 32.258 1.00 0.00 C ATOM 0 H LEU A 8 22.323 23.395 29.265 1.00 0.00 H new ATOM 0 HA LEU A 8 23.997 21.140 29.502 1.00 0.00 H new ATOM 0 HB2 LEU A 8 20.976 21.555 29.701 1.00 0.00 H new ATOM 0 HB3 LEU A 8 21.821 20.139 30.293 1.00 0.00 H new ATOM 0 HG LEU A 8 22.162 22.950 31.279 1.00 0.00 H new ATOM 0 HD11 LEU A 8 21.026 21.979 33.362 1.00 0.00 H new ATOM 0 HD12 LEU A 8 19.982 21.840 31.928 1.00 0.00 H new ATOM 0 HD13 LEU A 8 20.883 20.422 32.513 1.00 0.00 H new ATOM 0 HD21 LEU A 8 23.379 21.982 33.212 1.00 0.00 H new ATOM 0 HD22 LEU A 8 23.304 20.381 32.438 1.00 0.00 H new ATOM 0 HD23 LEU A 8 24.224 21.698 31.671 1.00 0.00 H new ATOM 109 N ASP A 9 23.225 19.380 27.846 1.00 0.00 N ATOM 110 CA ASP A 9 23.032 18.458 26.745 1.00 0.00 C ATOM 111 C ASP A 9 22.577 17.089 27.229 1.00 0.00 C ATOM 112 O ASP A 9 23.121 16.555 28.193 1.00 0.00 O ATOM 113 CB ASP A 9 24.327 18.339 25.946 1.00 0.00 C ATOM 114 CG ASP A 9 24.080 17.905 24.507 1.00 0.00 C ATOM 115 OD1 ASP A 9 23.717 16.722 24.338 1.00 0.00 O ATOM 0 H ASP A 9 23.770 18.986 28.613 1.00 0.00 H new ATOM 0 HA ASP A 9 22.243 18.852 26.104 1.00 0.00 H new ATOM 0 HB2 ASP A 9 24.843 19.299 25.950 1.00 0.00 H new ATOM 0 HB3 ASP A 9 24.987 17.620 26.432 1.00 0.00 H new ATOM 120 N SER A 10 21.615 16.479 26.534 1.00 0.00 N ATOM 121 CA SER A 10 21.206 15.110 26.781 1.00 0.00 C ATOM 122 C SER A 10 22.224 14.035 26.432 1.00 0.00 C ATOM 123 O SER A 10 21.955 12.884 26.772 1.00 0.00 O ATOM 124 CB SER A 10 19.867 14.874 26.090 1.00 0.00 C ATOM 125 OG SER A 10 18.952 15.907 26.380 1.00 0.00 O ATOM 0 H SER A 10 21.099 16.932 25.780 1.00 0.00 H new ATOM 0 HA SER A 10 21.113 15.005 27.862 1.00 0.00 H new ATOM 0 HB2 SER A 10 20.018 14.811 25.012 1.00 0.00 H new ATOM 0 HB3 SER A 10 19.453 13.918 26.411 1.00 0.00 H new ATOM 0 HG SER A 10 19.168 16.696 25.840 1.00 0.00 H new ATOM 131 N VAL A 11 23.361 14.357 25.811 1.00 0.00 N ATOM 132 CA VAL A 11 24.404 13.420 25.445 1.00 0.00 C ATOM 133 C VAL A 11 25.806 13.981 25.633 1.00 0.00 C ATOM 134 O VAL A 11 26.586 13.365 26.356 1.00 0.00 O ATOM 135 CB VAL A 11 24.228 12.901 24.020 1.00 0.00 C ATOM 136 CG1 VAL A 11 25.362 11.992 23.552 1.00 0.00 C ATOM 137 CG2 VAL A 11 22.953 12.073 23.887 1.00 0.00 C ATOM 0 H VAL A 11 23.580 15.316 25.543 1.00 0.00 H new ATOM 0 HA VAL A 11 24.297 12.583 26.135 1.00 0.00 H new ATOM 0 HB VAL A 11 24.203 13.804 23.410 1.00 0.00 H new ATOM 0 HG11 VAL A 11 25.167 11.663 22.531 1.00 0.00 H new ATOM 0 HG12 VAL A 11 26.304 12.540 23.583 1.00 0.00 H new ATOM 0 HG13 VAL A 11 25.426 11.123 24.207 1.00 0.00 H new ATOM 0 HG21 VAL A 11 22.855 11.717 22.861 1.00 0.00 H new ATOM 0 HG22 VAL A 11 23.001 11.220 24.564 1.00 0.00 H new ATOM 0 HG23 VAL A 11 22.091 12.689 24.141 1.00 0.00 H new ATOM 147 N SER A 12 26.162 15.094 24.988 1.00 0.00 N ATOM 148 CA SER A 12 27.554 15.488 24.908 1.00 0.00 C ATOM 149 C SER A 12 27.838 16.968 24.700 1.00 0.00 C ATOM 150 O SER A 12 26.990 17.756 24.287 1.00 0.00 O ATOM 151 CB SER A 12 28.267 14.729 23.793 1.00 0.00 C ATOM 152 OG SER A 12 27.657 15.028 22.558 1.00 0.00 O ATOM 0 H SER A 12 25.510 15.725 24.522 1.00 0.00 H new ATOM 0 HA SER A 12 27.929 15.239 25.901 1.00 0.00 H new ATOM 0 HB2 SER A 12 29.321 15.005 23.767 1.00 0.00 H new ATOM 0 HB3 SER A 12 28.223 13.656 23.982 1.00 0.00 H new ATOM 0 HG SER A 12 28.115 14.542 21.841 1.00 0.00 H new ATOM 158 N GLY A 13 29.088 17.380 24.925 1.00 0.00 N ATOM 159 CA GLY A 13 29.516 18.735 24.646 1.00 0.00 C ATOM 160 C GLY A 13 29.220 19.675 25.806 1.00 0.00 C ATOM 161 O GLY A 13 29.294 19.290 26.971 1.00 0.00 O ATOM 0 H GLY A 13 29.821 16.781 25.304 1.00 0.00 H new ATOM 0 HA2 GLY A 13 30.586 18.742 24.437 1.00 0.00 H new ATOM 0 HA3 GLY A 13 29.014 19.097 23.749 1.00 0.00 H new ATOM 165 N GLN A 14 28.925 20.932 25.472 1.00 0.00 N ATOM 166 CA GLN A 14 28.663 21.991 26.426 1.00 0.00 C ATOM 167 C GLN A 14 27.606 22.953 25.902 1.00 0.00 C ATOM 168 O GLN A 14 27.379 24.037 26.435 1.00 0.00 O ATOM 169 CB GLN A 14 29.941 22.725 26.821 1.00 0.00 C ATOM 170 CG GLN A 14 30.636 23.550 25.741 1.00 0.00 C ATOM 171 CD GLN A 14 32.027 23.993 26.172 1.00 0.00 C ATOM 172 OE1 GLN A 14 33.046 23.405 25.817 1.00 0.00 O ATOM 173 NE2 GLN A 14 32.144 25.018 27.020 1.00 0.00 N ATOM 0 H GLN A 14 28.862 21.242 24.502 1.00 0.00 H new ATOM 0 HA GLN A 14 28.269 21.526 27.330 1.00 0.00 H new ATOM 0 HB2 GLN A 14 29.706 23.388 27.653 1.00 0.00 H new ATOM 0 HB3 GLN A 14 30.653 21.988 27.193 1.00 0.00 H new ATOM 0 HG2 GLN A 14 30.710 22.962 24.826 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.032 24.427 25.509 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.313 25.522 27.329 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.065 25.297 27.359 1.00 0.00 H new ATOM 182 N TYR A 15 26.881 22.558 24.854 1.00 0.00 N ATOM 183 CA TYR A 15 25.798 23.306 24.246 1.00 0.00 C ATOM 184 C TYR A 15 24.498 22.528 24.385 1.00 0.00 C ATOM 185 O TYR A 15 24.520 21.333 24.673 1.00 0.00 O ATOM 186 CB TYR A 15 26.130 23.632 22.792 1.00 0.00 C ATOM 187 CG TYR A 15 27.273 24.587 22.546 1.00 0.00 C ATOM 188 CD1 TYR A 15 28.593 24.290 22.905 1.00 0.00 C ATOM 189 CD2 TYR A 15 26.997 25.807 21.920 1.00 0.00 C ATOM 190 CE1 TYR A 15 29.636 25.202 22.699 1.00 0.00 C ATOM 191 CE2 TYR A 15 28.027 26.731 21.703 1.00 0.00 C ATOM 192 CZ TYR A 15 29.349 26.444 22.100 1.00 0.00 C ATOM 193 OH TYR A 15 30.310 27.399 21.931 1.00 0.00 O ATOM 0 H TYR A 15 27.047 21.665 24.390 1.00 0.00 H new ATOM 0 HA TYR A 15 25.669 24.257 24.762 1.00 0.00 H new ATOM 0 HB2 TYR A 15 26.354 22.697 22.278 1.00 0.00 H new ATOM 0 HB3 TYR A 15 25.236 24.046 22.325 1.00 0.00 H new ATOM 0 HD1 TYR A 15 28.813 23.332 23.353 1.00 0.00 H new ATOM 0 HD2 TYR A 15 25.990 26.036 21.604 1.00 0.00 H new ATOM 0 HE1 TYR A 15 30.645 24.956 22.995 1.00 0.00 H new ATOM 0 HE2 TYR A 15 27.806 27.674 21.226 1.00 0.00 H new ATOM 0 HH TYR A 15 29.917 28.186 21.498 1.00 0.00 H new ATOM 203 N TRP A 16 23.375 23.164 24.043 1.00 0.00 N ATOM 204 CA TRP A 16 22.065 22.555 23.923 1.00 0.00 C ATOM 205 C TRP A 16 22.023 21.454 22.873 1.00 0.00 C ATOM 206 O TRP A 16 22.812 21.406 21.932 1.00 0.00 O ATOM 207 CB TRP A 16 21.025 23.623 23.592 1.00 0.00 C ATOM 208 CG TRP A 16 20.465 24.400 24.739 1.00 0.00 C ATOM 209 CD1 TRP A 16 21.140 25.190 25.604 1.00 0.00 C ATOM 210 CD2 TRP A 16 19.067 24.450 25.154 1.00 0.00 C ATOM 211 NE1 TRP A 16 20.264 25.670 26.557 1.00 0.00 N ATOM 212 CE2 TRP A 16 18.964 25.285 26.297 1.00 0.00 C ATOM 213 CE3 TRP A 16 17.876 23.908 24.645 1.00 0.00 C ATOM 214 CZ2 TRP A 16 17.744 25.624 26.894 1.00 0.00 C ATOM 215 CZ3 TRP A 16 16.650 24.196 25.257 1.00 0.00 C ATOM 216 CH2 TRP A 16 16.584 25.040 26.372 1.00 0.00 C ATOM 0 H TRP A 16 23.363 24.162 23.835 1.00 0.00 H new ATOM 0 HA TRP A 16 21.838 22.093 24.884 1.00 0.00 H new ATOM 0 HB2 TRP A 16 21.473 24.328 22.892 1.00 0.00 H new ATOM 0 HB3 TRP A 16 20.197 23.141 23.073 1.00 0.00 H new ATOM 0 HD1 TRP A 16 22.196 25.410 25.557 1.00 0.00 H new ATOM 0 HE1 TRP A 16 20.543 26.240 27.356 1.00 0.00 H new ATOM 0 HE3 TRP A 16 17.906 23.266 23.777 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 17.699 26.311 27.726 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 15.743 23.761 24.864 1.00 0.00 H new ATOM 0 HH2 TRP A 16 15.629 25.242 26.834 1.00 0.00 H new ATOM 227 N ASP A 17 21.013 20.592 23.002 1.00 0.00 N ATOM 228 CA ASP A 17 20.691 19.540 22.059 1.00 0.00 C ATOM 229 C ASP A 17 19.483 19.896 21.204 1.00 0.00 C ATOM 230 O ASP A 17 18.677 20.758 21.548 1.00 0.00 O ATOM 231 CB ASP A 17 20.545 18.189 22.755 1.00 0.00 C ATOM 232 CG ASP A 17 19.511 18.179 23.871 1.00 0.00 C ATOM 233 OD1 ASP A 17 18.327 18.433 23.558 1.00 0.00 O ATOM 234 OD2 ASP A 17 19.931 18.010 25.036 1.00 0.00 O1- ATOM 0 H ASP A 17 20.378 20.615 23.800 1.00 0.00 H new ATOM 0 HA ASP A 17 21.532 19.445 21.372 1.00 0.00 H new ATOM 0 HB2 ASP A 17 20.273 17.437 22.014 1.00 0.00 H new ATOM 0 HB3 ASP A 17 21.511 17.897 23.166 1.00 0.00 H new ATOM 239 N GLN A 18 19.378 19.218 20.060 1.00 0.00 N ATOM 240 CA GLN A 18 18.431 19.493 18.998 1.00 0.00 C ATOM 241 C GLN A 18 17.785 18.223 18.464 1.00 0.00 C ATOM 242 O GLN A 18 18.019 17.729 17.363 1.00 0.00 O ATOM 243 CB GLN A 18 19.080 20.363 17.925 1.00 0.00 C ATOM 244 CG GLN A 18 20.341 19.840 17.244 1.00 0.00 C ATOM 245 CD GLN A 18 20.978 20.912 16.371 1.00 0.00 C ATOM 246 OE1 GLN A 18 22.034 21.458 16.681 1.00 0.00 O ATOM 247 NE2 GLN A 18 20.410 21.272 15.218 1.00 0.00 N ATOM 0 H GLN A 18 19.984 18.426 19.847 1.00 0.00 H new ATOM 0 HA GLN A 18 17.601 20.070 19.406 1.00 0.00 H new ATOM 0 HB2 GLN A 18 18.335 20.549 17.151 1.00 0.00 H new ATOM 0 HB3 GLN A 18 19.319 21.326 18.376 1.00 0.00 H new ATOM 0 HG2 GLN A 18 21.055 19.510 17.998 1.00 0.00 H new ATOM 0 HG3 GLN A 18 20.095 18.970 16.635 1.00 0.00 H new ATOM 0 HE21 GLN A 18 19.533 20.842 14.925 1.00 0.00 H new ATOM 0 HE22 GLN A 18 20.853 21.977 14.630 1.00 0.00 H new