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 -70:sc= 1.11 USER MOD Set 1.2: A 5 MET CE :methyl 169:sc= 0 (180deg=-0.0289) USER MOD Single : A 1 GLY N :NH3+ -96:sc= -0.231 (180deg=-0.313) USER MOD Single : A 10 SER OG : rot -22:sc= 0.159 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.081) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.0294 X(o=-0.029,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 24.985 18.907 23.291 1.00 0.00 N ATOM 2 CA GLY A 1 24.660 18.577 21.917 1.00 0.00 C ATOM 3 C GLY A 1 25.271 19.492 20.865 1.00 0.00 C ATOM 4 O GLY A 1 25.982 20.438 21.197 1.00 0.00 O ATOM 0 H3 GLY A 1 25.791 18.329 23.606 1.00 0.00 H new ATOM 0 HA2 GLY A 1 24.986 17.556 21.719 1.00 0.00 H new ATOM 0 HA3 GLY A 1 23.576 18.594 21.804 1.00 0.00 H new ATOM 8 N PRO A 2 25.052 19.184 19.584 1.00 0.00 N ATOM 9 CA PRO A 2 25.647 19.898 18.471 1.00 0.00 C ATOM 10 C PRO A 2 24.787 21.090 18.077 1.00 0.00 C ATOM 11 O PRO A 2 24.282 21.136 16.958 1.00 0.00 O ATOM 12 CB PRO A 2 25.759 18.851 17.367 1.00 0.00 C ATOM 13 CG PRO A 2 24.491 18.030 17.585 1.00 0.00 C ATOM 14 CD PRO A 2 24.311 18.037 19.101 1.00 0.00 C ATOM 0 HA PRO A 2 26.622 20.325 18.703 1.00 0.00 H new ATOM 0 HB2 PRO A 2 25.788 19.304 16.376 1.00 0.00 H new ATOM 0 HB3 PRO A 2 26.660 18.246 17.467 1.00 0.00 H new ATOM 0 HG2 PRO A 2 23.634 18.474 17.078 1.00 0.00 H new ATOM 0 HG3 PRO A 2 24.599 17.016 17.199 1.00 0.00 H new ATOM 0 HD2 PRO A 2 23.257 18.112 19.369 1.00 0.00 H new ATOM 0 HD3 PRO A 2 24.687 17.115 19.543 1.00 0.00 H new ATOM 22 N THR A 3 24.579 22.073 18.957 1.00 0.00 N ATOM 23 CA THR A 3 23.937 23.333 18.642 1.00 0.00 C ATOM 24 C THR A 3 24.775 24.526 19.078 1.00 0.00 C ATOM 25 O THR A 3 25.843 24.341 19.658 1.00 0.00 O ATOM 26 CB THR A 3 22.535 23.426 19.238 1.00 0.00 C ATOM 27 OG1 THR A 3 22.643 23.639 20.628 1.00 0.00 O ATOM 28 CG2 THR A 3 21.514 22.312 19.025 1.00 0.00 C ATOM 0 H THR A 3 24.864 22.003 19.934 1.00 0.00 H new ATOM 0 HA THR A 3 23.846 23.363 17.556 1.00 0.00 H new ATOM 0 HB THR A 3 22.117 24.246 18.654 1.00 0.00 H new ATOM 0 HG1 THR A 3 22.982 22.826 21.058 1.00 0.00 H new ATOM 0 HG21 THR A 3 20.583 22.571 19.529 1.00 0.00 H new ATOM 0 HG22 THR A 3 21.327 22.189 17.958 1.00 0.00 H new ATOM 0 HG23 THR A 3 21.902 21.380 19.436 1.00 0.00 H new ATOM 36 N PRO A 4 24.382 25.765 18.771 1.00 0.00 N ATOM 37 CA PRO A 4 25.059 26.968 19.211 1.00 0.00 C ATOM 38 C PRO A 4 24.480 27.595 20.471 1.00 0.00 C ATOM 39 O PRO A 4 25.189 28.391 21.083 1.00 0.00 O ATOM 40 CB PRO A 4 25.025 27.902 18.005 1.00 0.00 C ATOM 41 CG PRO A 4 23.691 27.573 17.341 1.00 0.00 C ATOM 42 CD PRO A 4 23.481 26.102 17.688 1.00 0.00 C ATOM 0 HA PRO A 4 26.078 26.741 19.523 1.00 0.00 H new ATOM 0 HB2 PRO A 4 25.077 28.948 18.306 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.864 27.721 17.333 1.00 0.00 H new ATOM 0 HG2 PRO A 4 22.885 28.197 17.727 1.00 0.00 H new ATOM 0 HG3 PRO A 4 23.728 27.731 16.263 1.00 0.00 H new ATOM 0 HD2 PRO A 4 22.447 25.924 17.983 1.00 0.00 H new ATOM 0 HD3 PRO A 4 23.677 25.474 16.819 1.00 0.00 H new ATOM 50 N MET A 5 23.279 27.211 20.909 1.00 0.00 N ATOM 51 CA MET A 5 22.681 27.664 22.149 1.00 0.00 C ATOM 52 C MET A 5 23.478 27.162 23.344 1.00 0.00 C ATOM 53 O MET A 5 23.476 25.954 23.571 1.00 0.00 O ATOM 54 CB MET A 5 21.237 27.214 22.353 1.00 0.00 C ATOM 55 CG MET A 5 20.155 27.690 21.388 1.00 0.00 C ATOM 56 SD MET A 5 20.189 27.033 19.702 1.00 0.00 S ATOM 57 CE MET A 5 19.459 25.391 19.926 1.00 0.00 C ATOM 0 H MET A 5 22.688 26.560 20.392 1.00 0.00 H new ATOM 0 HA MET A 5 22.692 28.751 22.075 1.00 0.00 H new ATOM 0 HB2 MET A 5 21.230 26.124 22.339 1.00 0.00 H new ATOM 0 HB3 MET A 5 20.938 27.521 23.355 1.00 0.00 H new ATOM 0 HG2 MET A 5 19.186 27.447 21.824 1.00 0.00 H new ATOM 0 HG3 MET A 5 20.214 28.777 21.327 1.00 0.00 H new ATOM 0 HE1 MET A 5 19.239 24.955 18.952 1.00 0.00 H new ATOM 0 HE2 MET A 5 20.161 24.751 20.460 1.00 0.00 H new ATOM 0 HE3 MET A 5 18.537 25.478 20.501 1.00 0.00 H new ATOM 67 N VAL A 6 24.182 27.993 24.117 1.00 0.00 N ATOM 68 CA VAL A 6 25.057 27.563 25.190 1.00 0.00 C ATOM 69 C VAL A 6 24.234 27.165 26.407 1.00 0.00 C ATOM 70 O VAL A 6 23.215 27.796 26.675 1.00 0.00 O ATOM 71 CB VAL A 6 26.101 28.621 25.538 1.00 0.00 C ATOM 72 CG1 VAL A 6 27.426 27.985 25.948 1.00 0.00 C ATOM 73 CG2 VAL A 6 26.411 29.708 24.512 1.00 0.00 C ATOM 0 H VAL A 6 24.153 29.006 24.004 1.00 0.00 H new ATOM 0 HA VAL A 6 25.610 26.689 24.845 1.00 0.00 H new ATOM 0 HB VAL A 6 25.599 29.137 26.356 1.00 0.00 H new ATOM 0 HG11 VAL A 6 28.146 28.767 26.189 1.00 0.00 H new ATOM 0 HG12 VAL A 6 27.271 27.353 26.822 1.00 0.00 H new ATOM 0 HG13 VAL A 6 27.809 27.380 25.126 1.00 0.00 H new ATOM 0 HG21 VAL A 6 27.172 30.379 24.911 1.00 0.00 H new ATOM 0 HG22 VAL A 6 26.778 29.248 23.595 1.00 0.00 H new ATOM 0 HG23 VAL A 6 25.505 30.274 24.297 1.00 0.00 H new ATOM 83 N GLY A 7 24.714 26.147 27.126 1.00 0.00 N ATOM 84 CA GLY A 7 24.000 25.349 28.102 1.00 0.00 C ATOM 85 C GLY A 7 24.521 23.926 28.244 1.00 0.00 C ATOM 86 O GLY A 7 25.555 23.580 27.677 1.00 0.00 O ATOM 0 H GLY A 7 25.683 25.844 27.027 1.00 0.00 H new ATOM 0 HA2 GLY A 7 24.057 25.844 29.072 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.947 25.313 27.825 1.00 0.00 H new ATOM 90 N LEU A 8 23.777 23.142 29.029 1.00 0.00 N ATOM 91 CA LEU A 8 23.921 21.701 29.087 1.00 0.00 C ATOM 92 C LEU A 8 23.510 21.018 27.790 1.00 0.00 C ATOM 93 O LEU A 8 22.697 21.605 27.080 1.00 0.00 O ATOM 94 CB LEU A 8 23.104 21.101 30.227 1.00 0.00 C ATOM 95 CG LEU A 8 23.464 21.592 31.627 1.00 0.00 C ATOM 96 CD1 LEU A 8 22.424 21.081 32.620 1.00 0.00 C ATOM 97 CD2 LEU A 8 24.814 20.983 31.994 1.00 0.00 C ATOM 0 H LEU A 8 23.051 23.504 29.647 1.00 0.00 H new ATOM 0 HA LEU A 8 24.983 21.522 29.257 1.00 0.00 H new ATOM 0 HB2 LEU A 8 22.050 21.315 30.046 1.00 0.00 H new ATOM 0 HB3 LEU A 8 23.219 20.017 30.201 1.00 0.00 H new ATOM 0 HG LEU A 8 23.498 22.681 31.654 1.00 0.00 H new ATOM 0 HD11 LEU A 8 22.676 21.429 33.622 1.00 0.00 H new ATOM 0 HD12 LEU A 8 21.440 21.458 32.342 1.00 0.00 H new ATOM 0 HD13 LEU A 8 22.413 19.991 32.606 1.00 0.00 H new ATOM 0 HD21 LEU A 8 25.103 21.314 32.992 1.00 0.00 H new ATOM 0 HD22 LEU A 8 24.739 19.896 31.980 1.00 0.00 H new ATOM 0 HD23 LEU A 8 25.566 21.304 31.273 1.00 0.00 H new ATOM 109 N ASP A 9 23.986 19.783 27.611 1.00 0.00 N ATOM 110 CA ASP A 9 23.710 18.852 26.535 1.00 0.00 C ATOM 111 C ASP A 9 23.168 17.518 27.026 1.00 0.00 C ATOM 112 O ASP A 9 23.758 16.869 27.887 1.00 0.00 O ATOM 113 CB ASP A 9 24.978 18.620 25.718 1.00 0.00 C ATOM 114 CG ASP A 9 24.675 18.110 24.316 1.00 0.00 C ATOM 115 OD1 ASP A 9 24.050 17.039 24.163 1.00 0.00 O ATOM 0 H ASP A 9 24.636 19.380 28.286 1.00 0.00 H new ATOM 0 HA ASP A 9 22.934 19.303 25.917 1.00 0.00 H new ATOM 0 HB2 ASP A 9 25.540 19.552 25.650 1.00 0.00 H new ATOM 0 HB3 ASP A 9 25.614 17.901 26.234 1.00 0.00 H new ATOM 120 N SER A 10 22.057 17.067 26.438 1.00 0.00 N ATOM 121 CA SER A 10 21.403 15.797 26.681 1.00 0.00 C ATOM 122 C SER A 10 22.197 14.550 26.320 1.00 0.00 C ATOM 123 O SER A 10 21.854 13.464 26.782 1.00 0.00 O ATOM 124 CB SER A 10 20.127 15.717 25.848 1.00 0.00 C ATOM 125 OG SER A 10 19.340 14.602 26.198 1.00 0.00 O ATOM 0 H SER A 10 21.566 17.621 25.736 1.00 0.00 H new ATOM 0 HA SER A 10 21.248 15.792 27.760 1.00 0.00 H new ATOM 0 HB2 SER A 10 19.546 16.629 25.985 1.00 0.00 H new ATOM 0 HB3 SER A 10 20.387 15.661 24.791 1.00 0.00 H new ATOM 0 HG SER A 10 19.903 13.928 26.633 1.00 0.00 H new ATOM 131 N VAL A 11 23.242 14.675 25.497 1.00 0.00 N ATOM 132 CA VAL A 11 24.005 13.587 24.921 1.00 0.00 C ATOM 133 C VAL A 11 25.465 13.667 25.341 1.00 0.00 C ATOM 134 O VAL A 11 25.958 12.792 26.052 1.00 0.00 O ATOM 135 CB VAL A 11 23.888 13.476 23.403 1.00 0.00 C ATOM 136 CG1 VAL A 11 24.723 12.392 22.730 1.00 0.00 C ATOM 137 CG2 VAL A 11 22.432 13.222 23.024 1.00 0.00 C ATOM 0 H VAL A 11 23.589 15.589 25.205 1.00 0.00 H new ATOM 0 HA VAL A 11 23.561 12.675 25.321 1.00 0.00 H new ATOM 0 HB VAL A 11 24.278 14.428 23.043 1.00 0.00 H new ATOM 0 HG11 VAL A 11 24.552 12.416 21.654 1.00 0.00 H new ATOM 0 HG12 VAL A 11 25.779 12.568 22.933 1.00 0.00 H new ATOM 0 HG13 VAL A 11 24.436 11.416 23.121 1.00 0.00 H new ATOM 0 HG21 VAL A 11 22.347 13.142 21.940 1.00 0.00 H new ATOM 0 HG22 VAL A 11 22.093 12.294 23.484 1.00 0.00 H new ATOM 0 HG23 VAL A 11 21.815 14.048 23.377 1.00 0.00 H new ATOM 147 N SER A 12 26.164 14.743 24.972 1.00 0.00 N ATOM 148 CA SER A 12 27.564 14.902 25.310 1.00 0.00 C ATOM 149 C SER A 12 28.094 16.306 25.056 1.00 0.00 C ATOM 150 O SER A 12 27.546 17.136 24.336 1.00 0.00 O ATOM 151 CB SER A 12 28.447 13.883 24.593 1.00 0.00 C ATOM 152 OG SER A 12 29.548 13.551 25.406 1.00 0.00 O ATOM 0 H SER A 12 25.772 15.517 24.436 1.00 0.00 H new ATOM 0 HA SER A 12 27.613 14.722 26.384 1.00 0.00 H new ATOM 0 HB2 SER A 12 27.871 12.987 24.362 1.00 0.00 H new ATOM 0 HB3 SER A 12 28.794 14.292 23.644 1.00 0.00 H new ATOM 0 HG SER A 12 30.111 12.896 24.943 1.00 0.00 H new ATOM 158 N GLY A 13 29.228 16.657 25.668 1.00 0.00 N ATOM 159 CA GLY A 13 29.863 17.959 25.625 1.00 0.00 C ATOM 160 C GLY A 13 28.979 19.057 26.201 1.00 0.00 C ATOM 161 O GLY A 13 28.349 18.846 27.235 1.00 0.00 O ATOM 0 H GLY A 13 29.752 15.993 26.239 1.00 0.00 H new ATOM 0 HA2 GLY A 13 30.800 17.922 26.181 1.00 0.00 H new ATOM 0 HA3 GLY A 13 30.115 18.203 24.593 1.00 0.00 H new ATOM 165 N GLN A 14 28.952 20.234 25.572 1.00 0.00 N ATOM 166 CA GLN A 14 28.221 21.428 25.947 1.00 0.00 C ATOM 167 C GLN A 14 27.259 21.850 24.846 1.00 0.00 C ATOM 168 O GLN A 14 27.289 21.240 23.779 1.00 0.00 O ATOM 169 CB GLN A 14 29.233 22.483 26.388 1.00 0.00 C ATOM 170 CG GLN A 14 30.041 23.034 25.216 1.00 0.00 C ATOM 171 CD GLN A 14 31.555 22.991 25.367 1.00 0.00 C ATOM 172 OE1 GLN A 14 32.164 23.069 26.432 1.00 0.00 O ATOM 173 NE2 GLN A 14 32.276 22.754 24.269 1.00 0.00 N ATOM 0 H GLN A 14 29.489 20.379 24.717 1.00 0.00 H new ATOM 0 HA GLN A 14 27.564 21.251 26.799 1.00 0.00 H new ATOM 0 HB2 GLN A 14 28.710 23.301 26.883 1.00 0.00 H new ATOM 0 HB3 GLN A 14 29.911 22.048 27.122 1.00 0.00 H new ATOM 0 HG2 GLN A 14 29.770 22.476 24.320 1.00 0.00 H new ATOM 0 HG3 GLN A 14 29.742 24.069 25.050 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.815 22.681 23.362 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.288 22.646 24.337 1.00 0.00 H new ATOM 182 N TYR A 15 26.491 22.909 25.111 1.00 0.00 N ATOM 183 CA TYR A 15 25.443 23.440 24.262 1.00 0.00 C ATOM 184 C TYR A 15 24.238 22.512 24.262 1.00 0.00 C ATOM 185 O TYR A 15 24.322 21.311 24.508 1.00 0.00 O ATOM 186 CB TYR A 15 25.954 23.774 22.863 1.00 0.00 C ATOM 187 CG TYR A 15 27.175 24.656 22.760 1.00 0.00 C ATOM 188 CD1 TYR A 15 26.959 26.031 22.605 1.00 0.00 C ATOM 189 CD2 TYR A 15 28.484 24.182 22.606 1.00 0.00 C ATOM 190 CE1 TYR A 15 27.998 26.945 22.392 1.00 0.00 C ATOM 191 CE2 TYR A 15 29.558 25.051 22.381 1.00 0.00 C ATOM 192 CZ TYR A 15 29.310 26.438 22.340 1.00 0.00 C ATOM 193 OH TYR A 15 30.340 27.309 22.135 1.00 0.00 O ATOM 0 H TYR A 15 26.596 23.443 25.974 1.00 0.00 H new ATOM 0 HA TYR A 15 25.110 24.391 24.677 1.00 0.00 H new ATOM 0 HB2 TYR A 15 26.172 22.836 22.352 1.00 0.00 H new ATOM 0 HB3 TYR A 15 25.144 24.255 22.315 1.00 0.00 H new ATOM 0 HD1 TYR A 15 25.946 26.403 22.652 1.00 0.00 H new ATOM 0 HD2 TYR A 15 28.669 23.119 22.662 1.00 0.00 H new ATOM 0 HE1 TYR A 15 27.800 28.000 22.272 1.00 0.00 H new ATOM 0 HE2 TYR A 15 30.557 24.666 22.241 1.00 0.00 H new ATOM 0 HH TYR A 15 31.187 26.817 22.124 1.00 0.00 H new ATOM 203 N TRP A 16 23.073 23.049 23.891 1.00 0.00 N ATOM 204 CA TRP A 16 21.875 22.257 23.695 1.00 0.00 C ATOM 205 C TRP A 16 22.014 21.115 22.699 1.00 0.00 C ATOM 206 O TRP A 16 22.839 21.222 21.794 1.00 0.00 O ATOM 207 CB TRP A 16 20.655 23.084 23.301 1.00 0.00 C ATOM 208 CG TRP A 16 20.211 24.164 24.235 1.00 0.00 C ATOM 209 CD1 TRP A 16 20.874 24.587 25.335 1.00 0.00 C ATOM 210 CD2 TRP A 16 18.944 24.886 24.267 1.00 0.00 C ATOM 211 NE1 TRP A 16 20.121 25.533 26.002 1.00 0.00 N ATOM 212 CE2 TRP A 16 18.899 25.746 25.394 1.00 0.00 C ATOM 213 CE3 TRP A 16 17.883 24.984 23.351 1.00 0.00 C ATOM 214 CZ2 TRP A 16 17.816 26.592 25.659 1.00 0.00 C ATOM 215 CZ3 TRP A 16 16.793 25.813 23.645 1.00 0.00 C ATOM 216 CH2 TRP A 16 16.723 26.622 24.786 1.00 0.00 C ATOM 0 H TRP A 16 22.943 24.046 23.720 1.00 0.00 H new ATOM 0 HA TRP A 16 21.724 21.827 24.685 1.00 0.00 H new ATOM 0 HB2 TRP A 16 20.860 23.542 22.333 1.00 0.00 H new ATOM 0 HB3 TRP A 16 19.819 22.400 23.159 1.00 0.00 H new ATOM 0 HD1 TRP A 16 21.847 24.237 25.646 1.00 0.00 H new ATOM 0 HE1 TRP A 16 20.431 26.017 26.844 1.00 0.00 H new ATOM 0 HE3 TRP A 16 17.908 24.425 22.428 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 17.824 27.221 26.537 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 15.962 25.829 22.955 1.00 0.00 H new ATOM 0 HH2 TRP A 16 15.862 27.243 24.984 1.00 0.00 H new ATOM 227 N ASP A 17 21.187 20.070 22.777 1.00 0.00 N ATOM 228 CA ASP A 17 20.944 19.139 21.693 1.00 0.00 C ATOM 229 C ASP A 17 19.735 19.424 20.812 1.00 0.00 C ATOM 230 O ASP A 17 18.928 20.294 21.134 1.00 0.00 O ATOM 231 CB ASP A 17 20.774 17.735 22.264 1.00 0.00 C ATOM 232 CG ASP A 17 19.414 17.591 22.931 1.00 0.00 C ATOM 233 OD1 ASP A 17 19.229 18.212 24.001 1.00 0.00 O1- ATOM 234 OD2 ASP A 17 18.581 16.810 22.424 1.00 0.00 O ATOM 0 H ASP A 17 20.658 19.850 23.621 1.00 0.00 H new ATOM 0 HA ASP A 17 21.817 19.247 21.049 1.00 0.00 H new ATOM 0 HB2 ASP A 17 20.875 16.998 21.468 1.00 0.00 H new ATOM 0 HB3 ASP A 17 21.564 17.532 22.988 1.00 0.00 H new ATOM 239 N GLN A 18 19.567 18.595 19.780 1.00 0.00 N ATOM 240 CA GLN A 18 18.325 18.542 19.036 1.00 0.00 C ATOM 241 C GLN A 18 17.918 17.109 18.725 1.00 0.00 C ATOM 242 O GLN A 18 17.231 16.779 17.762 1.00 0.00 O ATOM 243 CB GLN A 18 18.458 19.325 17.733 1.00 0.00 C ATOM 244 CG GLN A 18 18.444 20.850 17.709 1.00 0.00 C ATOM 245 CD GLN A 18 18.928 21.348 16.356 1.00 0.00 C ATOM 246 OE1 GLN A 18 19.970 20.940 15.845 1.00 0.00 O ATOM 247 NE2 GLN A 18 18.280 22.311 15.695 1.00 0.00 N ATOM 0 H GLN A 18 20.284 17.952 19.446 1.00 0.00 H new ATOM 0 HA GLN A 18 17.551 18.990 19.659 1.00 0.00 H new ATOM 0 HB2 GLN A 18 19.393 19.011 17.270 1.00 0.00 H new ATOM 0 HB3 GLN A 18 17.651 18.992 17.080 1.00 0.00 H new ATOM 0 HG2 GLN A 18 17.436 21.217 17.902 1.00 0.00 H new ATOM 0 HG3 GLN A 18 19.083 21.241 18.501 1.00 0.00 H new ATOM 0 HE21 GLN A 18 17.410 22.690 16.069 1.00 0.00 H new ATOM 0 HE22 GLN A 18 18.655 22.668 14.816 1.00 0.00 H new