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+ 180:sc= -0.0071 (180deg=-0.0071) USER MOD Single : A 3 THR OG1 : rot -74:sc= 0.744 USER MOD Single : A 5 MET CE :methyl -174:sc=-0.00281 (180deg=-0.0793) USER MOD Single : A 10 SER OG : rot 85:sc= 1.29 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.0104 X(o=-0.01,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 24.832 18.867 23.410 1.00 0.00 N ATOM 2 CA GLY A 1 24.432 18.668 22.033 1.00 0.00 C ATOM 3 C GLY A 1 25.096 19.562 20.995 1.00 0.00 C ATOM 4 O GLY A 1 25.856 20.474 21.318 1.00 0.00 O ATOM 0 H3 GLY A 1 24.314 18.204 24.021 1.00 0.00 H new ATOM 0 HA2 GLY A 1 24.632 17.630 21.767 1.00 0.00 H new ATOM 0 HA3 GLY A 1 23.354 18.812 21.967 1.00 0.00 H new ATOM 8 N PRO A 2 24.831 19.357 19.703 1.00 0.00 N ATOM 9 CA PRO A 2 25.475 19.986 18.568 1.00 0.00 C ATOM 10 C PRO A 2 25.045 21.401 18.212 1.00 0.00 C ATOM 11 O PRO A 2 25.354 21.905 17.134 1.00 0.00 O ATOM 12 CB PRO A 2 25.267 19.015 17.408 1.00 0.00 C ATOM 13 CG PRO A 2 23.875 18.464 17.698 1.00 0.00 C ATOM 14 CD PRO A 2 23.861 18.393 19.221 1.00 0.00 C ATOM 0 HA PRO A 2 26.521 20.155 18.823 1.00 0.00 H new ATOM 0 HB2 PRO A 2 25.313 19.518 16.442 1.00 0.00 H new ATOM 0 HB3 PRO A 2 26.022 18.229 17.394 1.00 0.00 H new ATOM 0 HG2 PRO A 2 23.091 19.118 17.315 1.00 0.00 H new ATOM 0 HG3 PRO A 2 23.723 17.485 17.244 1.00 0.00 H new ATOM 0 HD2 PRO A 2 22.868 18.620 19.608 1.00 0.00 H new ATOM 0 HD3 PRO A 2 24.114 17.389 19.562 1.00 0.00 H new ATOM 22 N THR A 3 24.341 22.168 19.048 1.00 0.00 N ATOM 23 CA THR A 3 23.863 23.499 18.729 1.00 0.00 C ATOM 24 C THR A 3 24.915 24.568 18.988 1.00 0.00 C ATOM 25 O THR A 3 25.916 24.252 19.629 1.00 0.00 O ATOM 26 CB THR A 3 22.625 23.806 19.567 1.00 0.00 C ATOM 27 OG1 THR A 3 22.943 23.876 20.938 1.00 0.00 O ATOM 28 CG2 THR A 3 21.439 22.878 19.316 1.00 0.00 C ATOM 0 H THR A 3 24.085 21.865 19.988 1.00 0.00 H new ATOM 0 HA THR A 3 23.626 23.515 17.665 1.00 0.00 H new ATOM 0 HB THR A 3 22.289 24.787 19.232 1.00 0.00 H new ATOM 0 HG1 THR A 3 23.092 22.972 21.286 1.00 0.00 H new ATOM 0 HG21 THR A 3 20.606 23.171 19.955 1.00 0.00 H new ATOM 0 HG22 THR A 3 21.137 22.948 18.271 1.00 0.00 H new ATOM 0 HG23 THR A 3 21.726 21.851 19.543 1.00 0.00 H new ATOM 36 N PRO A 4 24.667 25.824 18.608 1.00 0.00 N ATOM 37 CA PRO A 4 25.351 27.019 19.061 1.00 0.00 C ATOM 38 C PRO A 4 24.849 27.684 20.334 1.00 0.00 C ATOM 39 O PRO A 4 25.375 28.712 20.754 1.00 0.00 O ATOM 40 CB PRO A 4 25.229 27.957 17.864 1.00 0.00 C ATOM 41 CG PRO A 4 23.802 27.685 17.396 1.00 0.00 C ATOM 42 CD PRO A 4 23.675 26.179 17.613 1.00 0.00 C ATOM 0 HA PRO A 4 26.366 26.757 19.361 1.00 0.00 H new ATOM 0 HB2 PRO A 4 25.375 29.000 18.146 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.963 27.730 17.091 1.00 0.00 H new ATOM 0 HG2 PRO A 4 23.069 28.244 17.978 1.00 0.00 H new ATOM 0 HG3 PRO A 4 23.656 27.960 16.351 1.00 0.00 H new ATOM 0 HD2 PRO A 4 22.673 25.919 17.954 1.00 0.00 H new ATOM 0 HD3 PRO A 4 23.846 25.637 16.683 1.00 0.00 H new ATOM 50 N MET A 5 23.721 27.201 20.863 1.00 0.00 N ATOM 51 CA MET A 5 23.071 27.666 22.072 1.00 0.00 C ATOM 52 C MET A 5 23.711 27.092 23.328 1.00 0.00 C ATOM 53 O MET A 5 23.665 25.887 23.569 1.00 0.00 O ATOM 54 CB MET A 5 21.589 27.305 22.060 1.00 0.00 C ATOM 55 CG MET A 5 20.744 28.147 21.109 1.00 0.00 C ATOM 56 SD MET A 5 18.962 27.832 21.133 1.00 0.00 S ATOM 57 CE MET A 5 18.862 26.080 20.689 1.00 0.00 C ATOM 0 H MET A 5 23.215 26.430 20.426 1.00 0.00 H new ATOM 0 HA MET A 5 23.190 28.749 22.092 1.00 0.00 H new ATOM 0 HB2 MET A 5 21.485 26.255 21.786 1.00 0.00 H new ATOM 0 HB3 MET A 5 21.193 27.412 23.070 1.00 0.00 H new ATOM 0 HG2 MET A 5 20.909 29.199 21.343 1.00 0.00 H new ATOM 0 HG3 MET A 5 21.107 27.986 20.094 1.00 0.00 H new ATOM 0 HE1 MET A 5 17.817 25.795 20.566 1.00 0.00 H new ATOM 0 HE2 MET A 5 19.397 25.910 19.754 1.00 0.00 H new ATOM 0 HE3 MET A 5 19.312 25.478 21.479 1.00 0.00 H new ATOM 67 N VAL A 6 24.513 27.864 24.065 1.00 0.00 N ATOM 68 CA VAL A 6 25.167 27.380 25.264 1.00 0.00 C ATOM 69 C VAL A 6 24.192 26.911 26.333 1.00 0.00 C ATOM 70 O VAL A 6 23.032 27.316 26.373 1.00 0.00 O ATOM 71 CB VAL A 6 26.095 28.424 25.877 1.00 0.00 C ATOM 72 CG1 VAL A 6 27.231 28.759 24.912 1.00 0.00 C ATOM 73 CG2 VAL A 6 25.363 29.696 26.296 1.00 0.00 C ATOM 0 H VAL A 6 24.721 28.837 23.841 1.00 0.00 H new ATOM 0 HA VAL A 6 25.751 26.523 24.929 1.00 0.00 H new ATOM 0 HB VAL A 6 26.507 27.983 26.785 1.00 0.00 H new ATOM 0 HG11 VAL A 6 27.884 29.505 25.364 1.00 0.00 H new ATOM 0 HG12 VAL A 6 27.804 27.857 24.698 1.00 0.00 H new ATOM 0 HG13 VAL A 6 26.816 29.154 23.985 1.00 0.00 H new ATOM 0 HG21 VAL A 6 26.075 30.401 26.725 1.00 0.00 H new ATOM 0 HG22 VAL A 6 24.887 30.146 25.425 1.00 0.00 H new ATOM 0 HG23 VAL A 6 24.603 29.451 27.038 1.00 0.00 H new ATOM 83 N GLY A 7 24.643 26.021 27.220 1.00 0.00 N ATOM 84 CA GLY A 7 23.781 25.294 28.132 1.00 0.00 C ATOM 85 C GLY A 7 23.949 23.783 28.059 1.00 0.00 C ATOM 86 O GLY A 7 24.777 23.292 27.295 1.00 0.00 O ATOM 0 H GLY A 7 25.631 25.788 27.320 1.00 0.00 H new ATOM 0 HA2 GLY A 7 23.984 25.624 29.151 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.743 25.546 27.916 1.00 0.00 H new ATOM 90 N LEU A 8 23.162 23.005 28.806 1.00 0.00 N ATOM 91 CA LEU A 8 23.225 21.565 28.954 1.00 0.00 C ATOM 92 C LEU A 8 22.901 20.724 27.728 1.00 0.00 C ATOM 93 O LEU A 8 22.022 21.059 26.937 1.00 0.00 O ATOM 94 CB LEU A 8 22.357 21.124 30.130 1.00 0.00 C ATOM 95 CG LEU A 8 20.862 21.027 29.843 1.00 0.00 C ATOM 96 CD1 LEU A 8 20.269 20.467 31.133 1.00 0.00 C ATOM 97 CD2 LEU A 8 20.216 22.391 29.610 1.00 0.00 C ATOM 0 H LEU A 8 22.408 23.406 29.363 1.00 0.00 H new ATOM 0 HA LEU A 8 24.283 21.370 29.130 1.00 0.00 H new ATOM 0 HB2 LEU A 8 22.707 20.150 30.473 1.00 0.00 H new ATOM 0 HB3 LEU A 8 22.507 21.824 30.952 1.00 0.00 H new ATOM 0 HG LEU A 8 20.691 20.428 28.949 1.00 0.00 H new ATOM 0 HD11 LEU A 8 19.190 20.361 31.022 1.00 0.00 H new ATOM 0 HD12 LEU A 8 20.709 19.492 31.343 1.00 0.00 H new ATOM 0 HD13 LEU A 8 20.484 21.147 31.957 1.00 0.00 H new ATOM 0 HD21 LEU A 8 19.152 22.261 29.411 1.00 0.00 H new ATOM 0 HD22 LEU A 8 20.345 23.011 30.497 1.00 0.00 H new ATOM 0 HD23 LEU A 8 20.688 22.876 28.756 1.00 0.00 H new ATOM 109 N ASP A 9 23.558 19.563 27.659 1.00 0.00 N ATOM 110 CA ASP A 9 23.395 18.606 26.584 1.00 0.00 C ATOM 111 C ASP A 9 22.942 17.239 27.074 1.00 0.00 C ATOM 112 O ASP A 9 23.582 16.711 27.981 1.00 0.00 O ATOM 113 CB ASP A 9 24.727 18.486 25.848 1.00 0.00 C ATOM 114 CG ASP A 9 24.612 18.007 24.407 1.00 0.00 C ATOM 115 OD1 ASP A 9 24.202 16.839 24.230 1.00 0.00 O ATOM 0 H ASP A 9 24.229 19.265 28.367 1.00 0.00 H new ATOM 0 HA ASP A 9 22.610 18.967 25.919 1.00 0.00 H new ATOM 0 HB2 ASP A 9 25.221 19.458 25.856 1.00 0.00 H new ATOM 0 HB3 ASP A 9 25.370 17.797 26.396 1.00 0.00 H new ATOM 120 N SER A 10 21.900 16.649 26.482 1.00 0.00 N ATOM 121 CA SER A 10 21.424 15.320 26.810 1.00 0.00 C ATOM 122 C SER A 10 22.424 14.214 26.499 1.00 0.00 C ATOM 123 O SER A 10 22.301 13.109 27.021 1.00 0.00 O ATOM 124 CB SER A 10 20.104 14.995 26.119 1.00 0.00 C ATOM 125 OG SER A 10 19.165 15.981 26.488 1.00 0.00 O ATOM 0 H SER A 10 21.357 17.100 25.745 1.00 0.00 H new ATOM 0 HA SER A 10 21.278 15.347 27.890 1.00 0.00 H new ATOM 0 HB2 SER A 10 20.234 14.979 25.037 1.00 0.00 H new ATOM 0 HB3 SER A 10 19.753 14.006 26.413 1.00 0.00 H new ATOM 0 HG SER A 10 19.252 16.755 25.893 1.00 0.00 H new ATOM 131 N VAL A 11 23.452 14.454 25.681 1.00 0.00 N ATOM 132 CA VAL A 11 24.343 13.433 25.169 1.00 0.00 C ATOM 133 C VAL A 11 25.721 13.622 25.788 1.00 0.00 C ATOM 134 O VAL A 11 26.061 12.807 26.643 1.00 0.00 O ATOM 135 CB VAL A 11 24.454 13.418 23.647 1.00 0.00 C ATOM 136 CG1 VAL A 11 25.221 12.183 23.185 1.00 0.00 C ATOM 137 CG2 VAL A 11 23.110 13.509 22.930 1.00 0.00 C ATOM 0 H VAL A 11 23.686 15.391 25.353 1.00 0.00 H new ATOM 0 HA VAL A 11 23.916 12.470 25.448 1.00 0.00 H new ATOM 0 HB VAL A 11 25.003 14.319 23.374 1.00 0.00 H new ATOM 0 HG11 VAL A 11 25.293 12.185 22.097 1.00 0.00 H new ATOM 0 HG12 VAL A 11 26.223 12.195 23.615 1.00 0.00 H new ATOM 0 HG13 VAL A 11 24.696 11.285 23.512 1.00 0.00 H new ATOM 0 HG21 VAL A 11 23.271 13.493 21.852 1.00 0.00 H new ATOM 0 HG22 VAL A 11 22.487 12.662 23.217 1.00 0.00 H new ATOM 0 HG23 VAL A 11 22.611 14.437 23.208 1.00 0.00 H new ATOM 147 N SER A 12 26.521 14.608 25.374 1.00 0.00 N ATOM 148 CA SER A 12 27.929 14.827 25.642 1.00 0.00 C ATOM 149 C SER A 12 28.395 16.256 25.407 1.00 0.00 C ATOM 150 O SER A 12 27.644 17.023 24.811 1.00 0.00 O ATOM 151 CB SER A 12 28.675 13.940 24.649 1.00 0.00 C ATOM 152 OG SER A 12 28.605 12.566 24.961 1.00 0.00 O ATOM 0 H SER A 12 26.149 15.348 24.779 1.00 0.00 H new ATOM 0 HA SER A 12 28.116 14.607 26.693 1.00 0.00 H new ATOM 0 HB2 SER A 12 28.265 14.100 23.652 1.00 0.00 H new ATOM 0 HB3 SER A 12 29.721 14.244 24.616 1.00 0.00 H new ATOM 0 HG SER A 12 29.099 12.052 24.289 1.00 0.00 H new ATOM 158 N GLY A 13 29.603 16.662 25.809 1.00 0.00 N ATOM 159 CA GLY A 13 30.200 17.928 25.433 1.00 0.00 C ATOM 160 C GLY A 13 29.538 19.133 26.085 1.00 0.00 C ATOM 161 O GLY A 13 29.176 19.114 27.260 1.00 0.00 O ATOM 0 H GLY A 13 30.199 16.101 26.418 1.00 0.00 H new ATOM 0 HA2 GLY A 13 31.256 17.915 25.701 1.00 0.00 H new ATOM 0 HA3 GLY A 13 30.147 18.037 24.350 1.00 0.00 H new ATOM 165 N GLN A 14 29.384 20.228 25.338 1.00 0.00 N ATOM 166 CA GLN A 14 28.690 21.460 25.655 1.00 0.00 C ATOM 167 C GLN A 14 27.654 21.838 24.604 1.00 0.00 C ATOM 168 O GLN A 14 27.415 21.104 23.649 1.00 0.00 O ATOM 169 CB GLN A 14 29.715 22.561 25.912 1.00 0.00 C ATOM 170 CG GLN A 14 30.606 23.044 24.770 1.00 0.00 C ATOM 171 CD GLN A 14 32.091 22.850 25.042 1.00 0.00 C ATOM 172 OE1 GLN A 14 32.804 22.200 24.280 1.00 0.00 O ATOM 173 NE2 GLN A 14 32.639 23.425 26.115 1.00 0.00 N ATOM 0 H GLN A 14 29.787 20.269 24.402 1.00 0.00 H new ATOM 0 HA GLN A 14 28.111 21.313 26.566 1.00 0.00 H new ATOM 0 HB2 GLN A 14 29.174 23.428 26.292 1.00 0.00 H new ATOM 0 HB3 GLN A 14 30.369 22.217 26.713 1.00 0.00 H new ATOM 0 HG2 GLN A 14 30.338 22.510 23.858 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.412 24.101 24.589 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.059 23.967 26.755 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.638 23.322 26.294 1.00 0.00 H new ATOM 182 N TYR A 15 27.014 22.993 24.802 1.00 0.00 N ATOM 183 CA TYR A 15 25.806 23.470 24.159 1.00 0.00 C ATOM 184 C TYR A 15 24.572 22.601 24.349 1.00 0.00 C ATOM 185 O TYR A 15 24.595 21.447 24.770 1.00 0.00 O ATOM 186 CB TYR A 15 26.039 23.844 22.697 1.00 0.00 C ATOM 187 CG TYR A 15 27.264 24.670 22.390 1.00 0.00 C ATOM 188 CD1 TYR A 15 28.492 24.037 22.158 1.00 0.00 C ATOM 189 CD2 TYR A 15 27.197 26.065 22.292 1.00 0.00 C ATOM 190 CE1 TYR A 15 29.635 24.805 21.900 1.00 0.00 C ATOM 191 CE2 TYR A 15 28.331 26.838 22.014 1.00 0.00 C ATOM 192 CZ TYR A 15 29.582 26.211 21.847 1.00 0.00 C ATOM 193 OH TYR A 15 30.738 26.923 21.710 1.00 0.00 O ATOM 0 H TYR A 15 27.366 23.671 25.477 1.00 0.00 H new ATOM 0 HA TYR A 15 25.562 24.384 24.701 1.00 0.00 H new ATOM 0 HB2 TYR A 15 26.097 22.923 22.116 1.00 0.00 H new ATOM 0 HB3 TYR A 15 25.164 24.390 22.343 1.00 0.00 H new ATOM 0 HD1 TYR A 15 28.557 22.959 22.178 1.00 0.00 H new ATOM 0 HD2 TYR A 15 26.246 26.557 22.434 1.00 0.00 H new ATOM 0 HE1 TYR A 15 30.579 24.307 21.738 1.00 0.00 H new ATOM 0 HE2 TYR A 15 28.247 27.911 21.928 1.00 0.00 H new ATOM 0 HH TYR A 15 30.532 27.881 21.689 1.00 0.00 H new ATOM 203 N TRP A 16 23.405 23.138 23.984 1.00 0.00 N ATOM 204 CA TRP A 16 22.094 22.526 23.879 1.00 0.00 C ATOM 205 C TRP A 16 22.054 21.431 22.824 1.00 0.00 C ATOM 206 O TRP A 16 22.912 21.370 21.945 1.00 0.00 O ATOM 207 CB TRP A 16 21.033 23.564 23.525 1.00 0.00 C ATOM 208 CG TRP A 16 20.475 24.259 24.725 1.00 0.00 C ATOM 209 CD1 TRP A 16 21.191 24.782 25.745 1.00 0.00 C ATOM 210 CD2 TRP A 16 19.076 24.554 25.018 1.00 0.00 C ATOM 211 NE1 TRP A 16 20.321 25.242 26.715 1.00 0.00 N ATOM 212 CE2 TRP A 16 19.005 25.076 26.336 1.00 0.00 C ATOM 213 CE3 TRP A 16 17.885 24.236 24.347 1.00 0.00 C ATOM 214 CZ2 TRP A 16 17.778 25.355 26.952 1.00 0.00 C ATOM 215 CZ3 TRP A 16 16.659 24.521 24.961 1.00 0.00 C ATOM 216 CH2 TRP A 16 16.603 25.101 26.235 1.00 0.00 C ATOM 0 H TRP A 16 23.360 24.124 23.728 1.00 0.00 H new ATOM 0 HA TRP A 16 21.886 22.089 24.855 1.00 0.00 H new ATOM 0 HB2 TRP A 16 21.466 24.304 22.852 1.00 0.00 H new ATOM 0 HB3 TRP A 16 20.222 23.077 22.984 1.00 0.00 H new ATOM 0 HD1 TRP A 16 22.269 24.832 25.794 1.00 0.00 H new ATOM 0 HE1 TRP A 16 20.615 25.653 27.601 1.00 0.00 H new ATOM 0 HE3 TRP A 16 17.914 23.777 23.370 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 17.740 25.756 27.954 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 15.740 24.289 24.443 1.00 0.00 H new ATOM 0 HH2 TRP A 16 15.646 25.354 26.667 1.00 0.00 H new ATOM 227 N ASP A 17 21.051 20.556 22.931 1.00 0.00 N ATOM 228 CA ASP A 17 20.778 19.464 22.018 1.00 0.00 C ATOM 229 C ASP A 17 19.603 19.718 21.086 1.00 0.00 C ATOM 230 O ASP A 17 18.840 20.659 21.297 1.00 0.00 O ATOM 231 CB ASP A 17 20.652 18.130 22.747 1.00 0.00 C ATOM 232 CG ASP A 17 19.557 18.120 23.804 1.00 0.00 C ATOM 233 OD1 ASP A 17 18.355 18.160 23.461 1.00 0.00 O ATOM 234 OD2 ASP A 17 19.918 18.023 24.996 1.00 0.00 O1- ATOM 0 H ASP A 17 20.379 20.600 23.697 1.00 0.00 H new ATOM 0 HA ASP A 17 21.652 19.404 21.369 1.00 0.00 H new ATOM 0 HB2 ASP A 17 20.451 17.344 22.019 1.00 0.00 H new ATOM 0 HB3 ASP A 17 21.605 17.891 23.219 1.00 0.00 H new ATOM 239 N GLN A 18 19.513 18.874 20.056 1.00 0.00 N ATOM 240 CA GLN A 18 18.787 19.077 18.818 1.00 0.00 C ATOM 241 C GLN A 18 18.566 17.730 18.144 1.00 0.00 C ATOM 242 O GLN A 18 19.289 16.797 18.484 1.00 0.00 O ATOM 243 CB GLN A 18 19.621 19.954 17.889 1.00 0.00 C ATOM 244 CG GLN A 18 18.915 20.633 16.717 1.00 0.00 C ATOM 245 CD GLN A 18 19.869 21.217 15.685 1.00 0.00 C ATOM 246 OE1 GLN A 18 20.140 22.414 15.736 1.00 0.00 O ATOM 247 NE2 GLN A 18 20.425 20.419 14.771 1.00 0.00 N ATOM 0 H GLN A 18 19.982 17.968 20.075 1.00 0.00 H new ATOM 0 HA GLN A 18 17.830 19.554 19.028 1.00 0.00 H new ATOM 0 HB2 GLN A 18 20.087 20.732 18.494 1.00 0.00 H new ATOM 0 HB3 GLN A 18 20.425 19.340 17.484 1.00 0.00 H new ATOM 0 HG2 GLN A 18 18.263 19.909 16.228 1.00 0.00 H new ATOM 0 HG3 GLN A 18 18.277 21.429 17.100 1.00 0.00 H new ATOM 0 HE21 GLN A 18 20.186 19.428 14.746 1.00 0.00 H new ATOM 0 HE22 GLN A 18 21.089 20.800 14.097 1.00 0.00 H new