USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=6 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 Set 1.1: A 3 THR OG1 : rot -72:sc= 0.916 USER MOD Set 1.2: A 5 MET CE :methyl -165:sc= -0.0352 (180deg=-0.338) USER MOD Single : A 1 GLY N :NH3+ -91:sc= 0.475 (180deg=-0.0268) 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 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 24.317 18.727 23.471 1.00 0.00 N ATOM 2 CA GLY A 1 24.101 18.564 22.048 1.00 0.00 C ATOM 3 C GLY A 1 24.913 19.475 21.138 1.00 0.00 C ATOM 4 O GLY A 1 25.642 20.323 21.648 1.00 0.00 O ATOM 0 H3 GLY A 1 25.073 18.084 23.783 1.00 0.00 H new ATOM 0 HA2 GLY A 1 24.322 17.530 21.784 1.00 0.00 H new ATOM 0 HA3 GLY A 1 23.043 18.727 21.841 1.00 0.00 H new ATOM 8 N PRO A 2 24.792 19.404 19.811 1.00 0.00 N ATOM 9 CA PRO A 2 25.692 20.035 18.867 1.00 0.00 C ATOM 10 C PRO A 2 25.298 21.413 18.354 1.00 0.00 C ATOM 11 O PRO A 2 25.863 21.879 17.367 1.00 0.00 O ATOM 12 CB PRO A 2 25.832 18.986 17.766 1.00 0.00 C ATOM 13 CG PRO A 2 24.420 18.414 17.680 1.00 0.00 C ATOM 14 CD PRO A 2 23.953 18.437 19.132 1.00 0.00 C ATOM 0 HA PRO A 2 26.633 20.294 19.352 1.00 0.00 H new ATOM 0 HB2 PRO A 2 26.150 19.428 16.822 1.00 0.00 H new ATOM 0 HB3 PRO A 2 26.565 18.222 18.023 1.00 0.00 H new ATOM 0 HG2 PRO A 2 23.778 19.019 17.040 1.00 0.00 H new ATOM 0 HG3 PRO A 2 24.418 17.404 17.271 1.00 0.00 H new ATOM 0 HD2 PRO A 2 22.902 18.719 19.199 1.00 0.00 H new ATOM 0 HD3 PRO A 2 24.048 17.451 19.587 1.00 0.00 H new ATOM 22 N THR A 3 24.310 22.066 18.969 1.00 0.00 N ATOM 23 CA THR A 3 23.919 23.416 18.615 1.00 0.00 C ATOM 24 C THR A 3 24.937 24.467 19.032 1.00 0.00 C ATOM 25 O THR A 3 25.917 24.123 19.690 1.00 0.00 O ATOM 26 CB THR A 3 22.590 23.772 19.273 1.00 0.00 C ATOM 27 OG1 THR A 3 22.799 23.926 20.659 1.00 0.00 O ATOM 28 CG2 THR A 3 21.474 22.757 19.040 1.00 0.00 C ATOM 0 H THR A 3 23.761 21.664 19.729 1.00 0.00 H new ATOM 0 HA THR A 3 23.842 23.424 17.528 1.00 0.00 H new ATOM 0 HB THR A 3 22.252 24.697 18.806 1.00 0.00 H new ATOM 0 HG1 THR A 3 22.946 23.047 21.067 1.00 0.00 H new ATOM 0 HG21 THR A 3 20.567 23.091 19.544 1.00 0.00 H new ATOM 0 HG22 THR A 3 21.283 22.666 17.971 1.00 0.00 H new ATOM 0 HG23 THR A 3 21.774 21.788 19.439 1.00 0.00 H new ATOM 36 N PRO A 4 24.774 25.747 18.685 1.00 0.00 N ATOM 37 CA PRO A 4 25.579 26.824 19.223 1.00 0.00 C ATOM 38 C PRO A 4 24.979 27.466 20.466 1.00 0.00 C ATOM 39 O PRO A 4 25.578 28.369 21.047 1.00 0.00 O ATOM 40 CB PRO A 4 25.747 27.793 18.056 1.00 0.00 C ATOM 41 CG PRO A 4 24.460 27.632 17.251 1.00 0.00 C ATOM 42 CD PRO A 4 23.907 26.265 17.646 1.00 0.00 C ATOM 0 HA PRO A 4 26.541 26.465 19.589 1.00 0.00 H new ATOM 0 HB2 PRO A 4 25.874 28.818 18.404 1.00 0.00 H new ATOM 0 HB3 PRO A 4 26.625 27.548 17.458 1.00 0.00 H new ATOM 0 HG2 PRO A 4 23.749 28.426 17.482 1.00 0.00 H new ATOM 0 HG3 PRO A 4 24.657 27.682 16.180 1.00 0.00 H new ATOM 0 HD2 PRO A 4 22.882 26.352 18.006 1.00 0.00 H new ATOM 0 HD3 PRO A 4 23.888 25.593 16.788 1.00 0.00 H new ATOM 50 N MET A 5 23.804 27.058 20.951 1.00 0.00 N ATOM 51 CA MET A 5 23.088 27.626 22.076 1.00 0.00 C ATOM 52 C MET A 5 23.729 27.115 23.358 1.00 0.00 C ATOM 53 O MET A 5 23.745 25.929 23.681 1.00 0.00 O ATOM 54 CB MET A 5 21.613 27.238 22.042 1.00 0.00 C ATOM 55 CG MET A 5 20.858 27.846 20.864 1.00 0.00 C ATOM 56 SD MET A 5 19.106 27.406 20.732 1.00 0.00 S ATOM 57 CE MET A 5 19.239 25.616 20.497 1.00 0.00 C ATOM 0 H MET A 5 23.303 26.272 20.536 1.00 0.00 H new ATOM 0 HA MET A 5 23.145 28.713 22.027 1.00 0.00 H new ATOM 0 HB2 MET A 5 21.531 26.152 21.996 1.00 0.00 H new ATOM 0 HB3 MET A 5 21.139 27.555 22.971 1.00 0.00 H new ATOM 0 HG2 MET A 5 20.936 28.931 20.929 1.00 0.00 H new ATOM 0 HG3 MET A 5 21.358 27.545 19.943 1.00 0.00 H new ATOM 0 HE1 MET A 5 18.288 25.225 20.136 1.00 0.00 H new ATOM 0 HE2 MET A 5 20.020 25.402 19.767 1.00 0.00 H new ATOM 0 HE3 MET A 5 19.490 25.142 21.446 1.00 0.00 H new ATOM 67 N VAL A 6 24.322 28.010 24.151 1.00 0.00 N ATOM 68 CA VAL A 6 25.039 27.584 25.336 1.00 0.00 C ATOM 69 C VAL A 6 24.100 27.069 26.416 1.00 0.00 C ATOM 70 O VAL A 6 23.159 27.750 26.820 1.00 0.00 O ATOM 71 CB VAL A 6 25.886 28.722 25.898 1.00 0.00 C ATOM 72 CG1 VAL A 6 26.889 28.106 26.870 1.00 0.00 C ATOM 73 CG2 VAL A 6 26.719 29.461 24.854 1.00 0.00 C ATOM 0 H VAL A 6 24.316 29.017 23.991 1.00 0.00 H new ATOM 0 HA VAL A 6 25.690 26.765 25.031 1.00 0.00 H new ATOM 0 HB VAL A 6 25.192 29.435 26.343 1.00 0.00 H new ATOM 0 HG11 VAL A 6 27.515 28.892 27.294 1.00 0.00 H new ATOM 0 HG12 VAL A 6 26.354 27.597 27.671 1.00 0.00 H new ATOM 0 HG13 VAL A 6 27.516 27.389 26.340 1.00 0.00 H new ATOM 0 HG21 VAL A 6 27.290 30.253 25.338 1.00 0.00 H new ATOM 0 HG22 VAL A 6 27.404 28.762 24.374 1.00 0.00 H new ATOM 0 HG23 VAL A 6 26.059 29.896 24.104 1.00 0.00 H new ATOM 83 N GLY A 7 24.340 25.862 26.933 1.00 0.00 N ATOM 84 CA GLY A 7 23.538 25.193 27.938 1.00 0.00 C ATOM 85 C GLY A 7 23.915 23.728 28.094 1.00 0.00 C ATOM 86 O GLY A 7 24.978 23.313 27.637 1.00 0.00 O ATOM 0 H GLY A 7 25.142 25.303 26.641 1.00 0.00 H new ATOM 0 HA2 GLY A 7 23.660 25.701 28.895 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.484 25.268 27.669 1.00 0.00 H new ATOM 90 N LEU A 8 23.079 22.923 28.756 1.00 0.00 N ATOM 91 CA LEU A 8 23.283 21.506 28.979 1.00 0.00 C ATOM 92 C LEU A 8 22.862 20.633 27.805 1.00 0.00 C ATOM 93 O LEU A 8 22.155 21.111 26.920 1.00 0.00 O ATOM 94 CB LEU A 8 22.555 21.060 30.243 1.00 0.00 C ATOM 95 CG LEU A 8 22.888 21.827 31.520 1.00 0.00 C ATOM 96 CD1 LEU A 8 22.105 21.156 32.646 1.00 0.00 C ATOM 97 CD2 LEU A 8 24.365 21.845 31.904 1.00 0.00 C ATOM 0 H LEU A 8 22.209 23.264 29.164 1.00 0.00 H new ATOM 0 HA LEU A 8 24.358 21.371 29.095 1.00 0.00 H new ATOM 0 HB2 LEU A 8 21.482 21.139 30.066 1.00 0.00 H new ATOM 0 HB3 LEU A 8 22.774 20.005 30.410 1.00 0.00 H new ATOM 0 HG LEU A 8 22.622 22.870 31.349 1.00 0.00 H new ATOM 0 HD11 LEU A 8 22.308 21.668 33.586 1.00 0.00 H new ATOM 0 HD12 LEU A 8 21.038 21.207 32.428 1.00 0.00 H new ATOM 0 HD13 LEU A 8 22.409 20.112 32.729 1.00 0.00 H new ATOM 0 HD21 LEU A 8 24.495 22.415 32.824 1.00 0.00 H new ATOM 0 HD22 LEU A 8 24.714 20.824 32.057 1.00 0.00 H new ATOM 0 HD23 LEU A 8 24.943 22.310 31.105 1.00 0.00 H new ATOM 109 N ASP A 9 23.248 19.355 27.794 1.00 0.00 N ATOM 110 CA ASP A 9 23.016 18.408 26.722 1.00 0.00 C ATOM 111 C ASP A 9 22.653 17.036 27.269 1.00 0.00 C ATOM 112 O ASP A 9 23.361 16.520 28.131 1.00 0.00 O ATOM 113 CB ASP A 9 24.282 18.313 25.875 1.00 0.00 C ATOM 114 CG ASP A 9 23.975 17.883 24.449 1.00 0.00 C ATOM 115 OD1 ASP A 9 23.461 16.757 24.275 1.00 0.00 O ATOM 0 H ASP A 9 23.756 18.941 28.576 1.00 0.00 H new ATOM 0 HA ASP A 9 22.179 18.754 26.115 1.00 0.00 H new ATOM 0 HB2 ASP A 9 24.785 19.280 25.863 1.00 0.00 H new ATOM 0 HB3 ASP A 9 24.971 17.601 26.329 1.00 0.00 H new ATOM 120 N SER A 10 21.609 16.407 26.724 1.00 0.00 N ATOM 121 CA SER A 10 21.228 15.046 27.047 1.00 0.00 C ATOM 122 C SER A 10 22.248 13.964 26.721 1.00 0.00 C ATOM 123 O SER A 10 22.069 12.827 27.153 1.00 0.00 O ATOM 124 CB SER A 10 19.918 14.654 26.371 1.00 0.00 C ATOM 125 OG SER A 10 18.866 15.513 26.752 1.00 0.00 O ATOM 0 H SER A 10 20.999 16.845 26.034 1.00 0.00 H new ATOM 0 HA SER A 10 21.137 15.082 28.133 1.00 0.00 H new ATOM 0 HB2 SER A 10 20.042 14.685 25.288 1.00 0.00 H new ATOM 0 HB3 SER A 10 19.664 13.627 26.633 1.00 0.00 H new ATOM 0 HG SER A 10 18.040 15.238 26.302 1.00 0.00 H new ATOM 131 N VAL A 11 23.297 14.274 25.957 1.00 0.00 N ATOM 132 CA VAL A 11 24.303 13.334 25.506 1.00 0.00 C ATOM 133 C VAL A 11 25.701 13.870 25.778 1.00 0.00 C ATOM 134 O VAL A 11 26.394 13.313 26.627 1.00 0.00 O ATOM 135 CB VAL A 11 24.158 12.990 24.026 1.00 0.00 C ATOM 136 CG1 VAL A 11 25.066 11.840 23.603 1.00 0.00 C ATOM 137 CG2 VAL A 11 22.741 12.595 23.617 1.00 0.00 C ATOM 0 H VAL A 11 23.468 15.224 25.628 1.00 0.00 H new ATOM 0 HA VAL A 11 24.150 12.416 26.074 1.00 0.00 H new ATOM 0 HB VAL A 11 24.438 13.917 23.526 1.00 0.00 H new ATOM 0 HG11 VAL A 11 24.924 11.636 22.542 1.00 0.00 H new ATOM 0 HG12 VAL A 11 26.106 12.112 23.784 1.00 0.00 H new ATOM 0 HG13 VAL A 11 24.818 10.949 24.180 1.00 0.00 H new ATOM 0 HG21 VAL A 11 22.720 12.366 22.552 1.00 0.00 H new ATOM 0 HG22 VAL A 11 22.430 11.717 24.183 1.00 0.00 H new ATOM 0 HG23 VAL A 11 22.059 13.420 23.824 1.00 0.00 H new ATOM 147 N SER A 12 26.147 14.948 25.130 1.00 0.00 N ATOM 148 CA SER A 12 27.560 15.252 25.031 1.00 0.00 C ATOM 149 C SER A 12 27.827 16.697 24.637 1.00 0.00 C ATOM 150 O SER A 12 26.919 17.402 24.200 1.00 0.00 O ATOM 151 CB SER A 12 28.200 14.258 24.064 1.00 0.00 C ATOM 152 OG SER A 12 27.513 14.101 22.842 1.00 0.00 O ATOM 0 H SER A 12 25.539 15.623 24.666 1.00 0.00 H new ATOM 0 HA SER A 12 28.015 15.145 26.016 1.00 0.00 H new ATOM 0 HB2 SER A 12 29.219 14.581 23.853 1.00 0.00 H new ATOM 0 HB3 SER A 12 28.268 13.287 24.554 1.00 0.00 H new ATOM 0 HG SER A 12 27.987 13.452 22.281 1.00 0.00 H new ATOM 158 N GLY A 13 29.070 17.175 24.731 1.00 0.00 N ATOM 159 CA GLY A 13 29.466 18.527 24.397 1.00 0.00 C ATOM 160 C GLY A 13 29.104 19.550 25.465 1.00 0.00 C ATOM 161 O GLY A 13 28.883 19.190 26.620 1.00 0.00 O ATOM 0 H GLY A 13 29.850 16.603 25.055 1.00 0.00 H new ATOM 0 HA2 GLY A 13 30.543 18.551 24.233 1.00 0.00 H new ATOM 0 HA3 GLY A 13 28.994 18.813 23.457 1.00 0.00 H new ATOM 165 N GLN A 14 29.096 20.835 25.106 1.00 0.00 N ATOM 166 CA GLN A 14 28.984 21.960 26.011 1.00 0.00 C ATOM 167 C GLN A 14 27.939 22.992 25.609 1.00 0.00 C ATOM 168 O GLN A 14 27.776 24.035 26.240 1.00 0.00 O ATOM 169 CB GLN A 14 30.378 22.560 26.163 1.00 0.00 C ATOM 170 CG GLN A 14 30.900 23.157 24.859 1.00 0.00 C ATOM 171 CD GLN A 14 32.353 23.574 25.036 1.00 0.00 C ATOM 172 OE1 GLN A 14 33.256 22.979 24.452 1.00 0.00 O ATOM 173 NE2 GLN A 14 32.654 24.634 25.791 1.00 0.00 N ATOM 0 H GLN A 14 29.171 21.123 24.131 1.00 0.00 H new ATOM 0 HA GLN A 14 28.613 21.602 26.971 1.00 0.00 H new ATOM 0 HB2 GLN A 14 30.356 23.334 26.930 1.00 0.00 H new ATOM 0 HB3 GLN A 14 31.067 21.789 26.508 1.00 0.00 H new ATOM 0 HG2 GLN A 14 30.816 22.427 24.054 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.296 24.018 24.574 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.915 25.137 26.281 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.623 24.940 25.877 1.00 0.00 H new ATOM 182 N TYR A 15 27.138 22.690 24.586 1.00 0.00 N ATOM 183 CA TYR A 15 25.987 23.446 24.135 1.00 0.00 C ATOM 184 C TYR A 15 24.736 22.580 24.179 1.00 0.00 C ATOM 185 O TYR A 15 24.753 21.398 24.515 1.00 0.00 O ATOM 186 CB TYR A 15 26.296 23.916 22.716 1.00 0.00 C ATOM 187 CG TYR A 15 27.481 24.838 22.559 1.00 0.00 C ATOM 188 CD1 TYR A 15 27.301 26.222 22.679 1.00 0.00 C ATOM 189 CD2 TYR A 15 28.760 24.337 22.292 1.00 0.00 C ATOM 190 CE1 TYR A 15 28.403 27.066 22.497 1.00 0.00 C ATOM 191 CE2 TYR A 15 29.871 25.172 22.117 1.00 0.00 C ATOM 192 CZ TYR A 15 29.696 26.563 22.251 1.00 0.00 C ATOM 193 OH TYR A 15 30.716 27.467 22.193 1.00 0.00 O ATOM 0 H TYR A 15 27.293 21.856 24.020 1.00 0.00 H new ATOM 0 HA TYR A 15 25.795 24.303 24.781 1.00 0.00 H new ATOM 0 HB2 TYR A 15 26.462 23.037 22.093 1.00 0.00 H new ATOM 0 HB3 TYR A 15 25.414 24.423 22.324 1.00 0.00 H new ATOM 0 HD1 TYR A 15 26.328 26.631 22.908 1.00 0.00 H new ATOM 0 HD2 TYR A 15 28.895 23.268 22.218 1.00 0.00 H new ATOM 0 HE1 TYR A 15 28.258 28.135 22.547 1.00 0.00 H new ATOM 0 HE2 TYR A 15 30.841 24.758 21.884 1.00 0.00 H new ATOM 0 HH TYR A 15 31.559 26.998 22.019 1.00 0.00 H new ATOM 203 N TRP A 16 23.572 23.172 23.902 1.00 0.00 N ATOM 204 CA TRP A 16 22.264 22.555 23.814 1.00 0.00 C ATOM 205 C TRP A 16 22.145 21.450 22.774 1.00 0.00 C ATOM 206 O TRP A 16 22.844 21.437 21.763 1.00 0.00 O ATOM 207 CB TRP A 16 21.236 23.618 23.439 1.00 0.00 C ATOM 208 CG TRP A 16 20.541 24.361 24.535 1.00 0.00 C ATOM 209 CD1 TRP A 16 21.131 25.129 25.480 1.00 0.00 C ATOM 210 CD2 TRP A 16 19.106 24.549 24.724 1.00 0.00 C ATOM 211 NE1 TRP A 16 20.182 25.772 26.250 1.00 0.00 N ATOM 212 CE2 TRP A 16 18.918 25.387 25.853 1.00 0.00 C ATOM 213 CE3 TRP A 16 17.982 24.146 23.986 1.00 0.00 C ATOM 214 CZ2 TRP A 16 17.616 25.726 26.244 1.00 0.00 C ATOM 215 CZ3 TRP A 16 16.685 24.487 24.386 1.00 0.00 C ATOM 216 CH2 TRP A 16 16.501 25.286 25.521 1.00 0.00 C ATOM 0 H TRP A 16 23.526 24.175 23.721 1.00 0.00 H new ATOM 0 HA TRP A 16 22.094 22.108 24.793 1.00 0.00 H new ATOM 0 HB2 TRP A 16 21.735 24.352 22.806 1.00 0.00 H new ATOM 0 HB3 TRP A 16 20.471 23.138 22.828 1.00 0.00 H new ATOM 0 HD1 TRP A 16 22.198 25.226 25.614 1.00 0.00 H new ATOM 0 HE1 TRP A 16 20.385 26.433 27.000 1.00 0.00 H new ATOM 0 HE3 TRP A 16 18.121 23.560 23.090 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 17.470 26.339 27.121 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 15.832 24.136 23.823 1.00 0.00 H new ATOM 0 HH2 TRP A 16 15.505 25.561 25.837 1.00 0.00 H new ATOM 227 N ASP A 17 21.113 20.614 22.911 1.00 0.00 N ATOM 228 CA ASP A 17 20.684 19.610 21.961 1.00 0.00 C ATOM 229 C ASP A 17 19.413 20.055 21.251 1.00 0.00 C ATOM 230 O ASP A 17 18.569 20.772 21.785 1.00 0.00 O ATOM 231 CB ASP A 17 20.525 18.300 22.729 1.00 0.00 C ATOM 232 CG ASP A 17 20.322 17.148 21.755 1.00 0.00 C ATOM 233 OD1 ASP A 17 21.027 17.071 20.726 1.00 0.00 O ATOM 234 OD2 ASP A 17 19.393 16.350 21.995 1.00 0.00 O1- ATOM 0 H ASP A 17 20.524 20.629 23.744 1.00 0.00 H new ATOM 0 HA ASP A 17 21.418 19.464 21.169 1.00 0.00 H new ATOM 0 HB2 ASP A 17 21.408 18.118 23.341 1.00 0.00 H new ATOM 0 HB3 ASP A 17 19.675 18.368 23.408 1.00 0.00 H new ATOM 239 N GLN A 18 19.316 19.659 19.981 1.00 0.00 N ATOM 240 CA GLN A 18 18.248 20.031 19.076 1.00 0.00 C ATOM 241 C GLN A 18 16.938 19.285 19.287 1.00 0.00 C ATOM 242 O GLN A 18 15.932 19.701 18.716 1.00 0.00 O ATOM 243 CB GLN A 18 18.761 19.803 17.657 1.00 0.00 C ATOM 244 CG GLN A 18 18.980 21.068 16.832 1.00 0.00 C ATOM 245 CD GLN A 18 17.673 21.695 16.369 1.00 0.00 C ATOM 246 OE1 GLN A 18 17.067 22.535 17.031 1.00 0.00 O ATOM 247 NE2 GLN A 18 17.200 21.336 15.173 1.00 0.00 N ATOM 0 H GLN A 18 20.008 19.049 19.547 1.00 0.00 H new ATOM 0 HA GLN A 18 18.000 21.075 19.270 1.00 0.00 H new ATOM 0 HB2 GLN A 18 19.703 19.257 17.712 1.00 0.00 H new ATOM 0 HB3 GLN A 18 18.052 19.164 17.130 1.00 0.00 H new ATOM 0 HG2 GLN A 18 19.537 21.793 17.425 1.00 0.00 H new ATOM 0 HG3 GLN A 18 19.593 20.829 15.963 1.00 0.00 H new ATOM 0 HE21 GLN A 18 17.696 20.640 14.616 1.00 0.00 H new ATOM 0 HE22 GLN A 18 16.343 21.758 14.816 1.00 0.00 H new