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 Set 1.1: A 3 THR OG1 : rot -73:sc= 0.81 USER MOD Set 1.2: A 5 MET CE :methyl 165:sc= -0.733 (180deg=-0.718) USER MOD Set 1.3: A 18 GLN : amide:sc= -0.0248 K(o=0.052,f=-1.7) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.183 (180deg=-0.183) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0319 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 ----------------------------------------------------------------- ATOM 1 N GLY A 1 24.763 18.660 23.071 1.00 0.00 N ATOM 2 CA GLY A 1 24.442 18.425 21.678 1.00 0.00 C ATOM 3 C GLY A 1 25.163 19.395 20.753 1.00 0.00 C ATOM 4 O GLY A 1 25.983 20.190 21.208 1.00 0.00 O ATOM 0 H3 GLY A 1 24.251 17.977 23.665 1.00 0.00 H new ATOM 0 HA2 GLY A 1 24.711 17.403 21.412 1.00 0.00 H new ATOM 0 HA3 GLY A 1 23.366 18.519 21.534 1.00 0.00 H new ATOM 8 N PRO A 2 24.777 19.355 19.475 1.00 0.00 N ATOM 9 CA PRO A 2 25.491 20.032 18.413 1.00 0.00 C ATOM 10 C PRO A 2 25.251 21.528 18.274 1.00 0.00 C ATOM 11 O PRO A 2 25.956 22.244 17.566 1.00 0.00 O ATOM 12 CB PRO A 2 25.017 19.330 17.144 1.00 0.00 C ATOM 13 CG PRO A 2 23.580 18.930 17.466 1.00 0.00 C ATOM 14 CD PRO A 2 23.633 18.630 18.961 1.00 0.00 C ATOM 0 HA PRO A 2 26.559 19.970 18.623 1.00 0.00 H new ATOM 0 HB2 PRO A 2 25.064 19.992 16.279 1.00 0.00 H new ATOM 0 HB3 PRO A 2 25.633 18.460 16.914 1.00 0.00 H new ATOM 0 HG2 PRO A 2 22.878 19.732 17.240 1.00 0.00 H new ATOM 0 HG3 PRO A 2 23.265 18.059 16.891 1.00 0.00 H new ATOM 0 HD2 PRO A 2 22.715 18.949 19.455 1.00 0.00 H new ATOM 0 HD3 PRO A 2 23.737 17.560 19.140 1.00 0.00 H new ATOM 22 N THR A 3 24.207 22.026 18.940 1.00 0.00 N ATOM 23 CA THR A 3 23.631 23.349 18.805 1.00 0.00 C ATOM 24 C THR A 3 24.577 24.479 19.186 1.00 0.00 C ATOM 25 O THR A 3 25.599 24.283 19.841 1.00 0.00 O ATOM 26 CB THR A 3 22.348 23.503 19.617 1.00 0.00 C ATOM 27 OG1 THR A 3 22.688 23.608 20.981 1.00 0.00 O ATOM 28 CG2 THR A 3 21.322 22.376 19.536 1.00 0.00 C ATOM 0 H THR A 3 23.712 21.468 19.636 1.00 0.00 H new ATOM 0 HA THR A 3 23.414 23.434 17.740 1.00 0.00 H new ATOM 0 HB THR A 3 21.877 24.382 19.177 1.00 0.00 H new ATOM 0 HG1 THR A 3 22.970 22.731 21.316 1.00 0.00 H new ATOM 0 HG21 THR A 3 20.463 22.620 20.162 1.00 0.00 H new ATOM 0 HG22 THR A 3 20.996 22.255 18.503 1.00 0.00 H new ATOM 0 HG23 THR A 3 21.773 21.447 19.885 1.00 0.00 H new ATOM 36 N PRO A 4 24.279 25.717 18.787 1.00 0.00 N ATOM 37 CA PRO A 4 25.033 26.902 19.141 1.00 0.00 C ATOM 38 C PRO A 4 24.506 27.574 20.402 1.00 0.00 C ATOM 39 O PRO A 4 24.984 28.647 20.765 1.00 0.00 O ATOM 40 CB PRO A 4 24.895 27.837 17.943 1.00 0.00 C ATOM 41 CG PRO A 4 23.440 27.561 17.572 1.00 0.00 C ATOM 42 CD PRO A 4 23.217 26.081 17.870 1.00 0.00 C ATOM 0 HA PRO A 4 26.070 26.646 19.359 1.00 0.00 H new ATOM 0 HB2 PRO A 4 25.070 28.881 18.204 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.587 27.590 17.137 1.00 0.00 H new ATOM 0 HG2 PRO A 4 22.762 28.185 18.154 1.00 0.00 H new ATOM 0 HG3 PRO A 4 23.254 27.782 16.521 1.00 0.00 H new ATOM 0 HD2 PRO A 4 22.236 25.912 18.315 1.00 0.00 H new ATOM 0 HD3 PRO A 4 23.261 25.484 16.959 1.00 0.00 H new ATOM 50 N MET A 5 23.580 26.905 21.092 1.00 0.00 N ATOM 51 CA MET A 5 22.971 27.321 22.338 1.00 0.00 C ATOM 52 C MET A 5 23.801 26.827 23.515 1.00 0.00 C ATOM 53 O MET A 5 23.794 25.629 23.792 1.00 0.00 O ATOM 54 CB MET A 5 21.536 26.804 22.362 1.00 0.00 C ATOM 55 CG MET A 5 20.683 27.323 21.207 1.00 0.00 C ATOM 56 SD MET A 5 19.000 26.667 21.092 1.00 0.00 S ATOM 57 CE MET A 5 19.285 25.021 20.396 1.00 0.00 C ATOM 0 H MET A 5 23.220 26.007 20.769 1.00 0.00 H new ATOM 0 HA MET A 5 22.942 28.408 22.420 1.00 0.00 H new ATOM 0 HB2 MET A 5 21.550 25.715 22.332 1.00 0.00 H new ATOM 0 HB3 MET A 5 21.070 27.091 23.305 1.00 0.00 H new ATOM 0 HG2 MET A 5 20.622 28.408 21.288 1.00 0.00 H new ATOM 0 HG3 MET A 5 21.201 27.102 20.274 1.00 0.00 H new ATOM 0 HE1 MET A 5 18.388 24.414 20.518 1.00 0.00 H new ATOM 0 HE2 MET A 5 19.521 25.110 19.336 1.00 0.00 H new ATOM 0 HE3 MET A 5 20.118 24.546 20.915 1.00 0.00 H new ATOM 67 N VAL A 6 24.627 27.694 24.104 1.00 0.00 N ATOM 68 CA VAL A 6 25.468 27.279 25.209 1.00 0.00 C ATOM 69 C VAL A 6 24.653 27.025 26.470 1.00 0.00 C ATOM 70 O VAL A 6 23.794 27.818 26.847 1.00 0.00 O ATOM 71 CB VAL A 6 26.693 28.156 25.447 1.00 0.00 C ATOM 72 CG1 VAL A 6 26.440 29.579 25.935 1.00 0.00 C ATOM 73 CG2 VAL A 6 27.724 27.488 26.353 1.00 0.00 C ATOM 0 H VAL A 6 24.725 28.673 23.833 1.00 0.00 H new ATOM 0 HA VAL A 6 25.897 26.325 24.904 1.00 0.00 H new ATOM 0 HB VAL A 6 27.085 28.263 24.436 1.00 0.00 H new ATOM 0 HG11 VAL A 6 27.392 30.094 26.064 1.00 0.00 H new ATOM 0 HG12 VAL A 6 25.835 30.113 25.202 1.00 0.00 H new ATOM 0 HG13 VAL A 6 25.912 29.548 26.888 1.00 0.00 H new ATOM 0 HG21 VAL A 6 28.575 28.155 26.489 1.00 0.00 H new ATOM 0 HG22 VAL A 6 27.272 27.273 27.322 1.00 0.00 H new ATOM 0 HG23 VAL A 6 28.062 26.558 25.896 1.00 0.00 H new ATOM 83 N GLY A 7 24.900 25.890 27.127 1.00 0.00 N ATOM 84 CA GLY A 7 24.176 25.391 28.280 1.00 0.00 C ATOM 85 C GLY A 7 24.344 23.927 28.660 1.00 0.00 C ATOM 86 O GLY A 7 25.355 23.560 29.255 1.00 0.00 O ATOM 0 H GLY A 7 25.655 25.265 26.846 1.00 0.00 H new ATOM 0 HA2 GLY A 7 24.466 25.993 29.141 1.00 0.00 H new ATOM 0 HA3 GLY A 7 23.115 25.570 28.109 1.00 0.00 H new ATOM 90 N LEU A 8 23.415 23.014 28.370 1.00 0.00 N ATOM 91 CA LEU A 8 23.471 21.619 28.764 1.00 0.00 C ATOM 92 C LEU A 8 23.008 20.719 27.627 1.00 0.00 C ATOM 93 O LEU A 8 21.862 20.859 27.204 1.00 0.00 O ATOM 94 CB LEU A 8 22.627 21.459 30.025 1.00 0.00 C ATOM 95 CG LEU A 8 22.299 20.045 30.496 1.00 0.00 C ATOM 96 CD1 LEU A 8 23.564 19.271 30.854 1.00 0.00 C ATOM 97 CD2 LEU A 8 21.337 20.099 31.679 1.00 0.00 C ATOM 0 H LEU A 8 22.577 23.241 27.835 1.00 0.00 H new ATOM 0 HA LEU A 8 24.495 21.316 28.983 1.00 0.00 H new ATOM 0 HB2 LEU A 8 23.142 21.970 30.838 1.00 0.00 H new ATOM 0 HB3 LEU A 8 21.685 21.984 29.865 1.00 0.00 H new ATOM 0 HG LEU A 8 21.816 19.514 29.676 1.00 0.00 H new ATOM 0 HD11 LEU A 8 23.295 18.268 31.186 1.00 0.00 H new ATOM 0 HD12 LEU A 8 24.209 19.203 29.978 1.00 0.00 H new ATOM 0 HD13 LEU A 8 24.093 19.788 31.655 1.00 0.00 H new ATOM 0 HD21 LEU A 8 21.108 19.085 32.009 1.00 0.00 H new ATOM 0 HD22 LEU A 8 21.798 20.652 32.498 1.00 0.00 H new ATOM 0 HD23 LEU A 8 20.417 20.599 31.377 1.00 0.00 H new ATOM 109 N ASP A 9 23.759 19.713 27.175 1.00 0.00 N ATOM 110 CA ASP A 9 23.471 18.731 26.149 1.00 0.00 C ATOM 111 C ASP A 9 22.769 17.522 26.751 1.00 0.00 C ATOM 112 O ASP A 9 23.083 17.022 27.829 1.00 0.00 O ATOM 113 CB ASP A 9 24.766 18.245 25.506 1.00 0.00 C ATOM 114 CG ASP A 9 24.543 17.800 24.068 1.00 0.00 C ATOM 115 OD1 ASP A 9 24.147 16.632 23.866 1.00 0.00 O ATOM 0 H ASP A 9 24.687 19.557 27.569 1.00 0.00 H new ATOM 0 HA ASP A 9 22.831 19.206 25.405 1.00 0.00 H new ATOM 0 HB2 ASP A 9 25.507 19.044 25.530 1.00 0.00 H new ATOM 0 HB3 ASP A 9 25.172 17.416 26.086 1.00 0.00 H new ATOM 120 N SER A 10 21.876 16.891 25.986 1.00 0.00 N ATOM 121 CA SER A 10 21.206 15.654 26.340 1.00 0.00 C ATOM 122 C SER A 10 22.101 14.437 26.146 1.00 0.00 C ATOM 123 O SER A 10 21.680 13.330 26.473 1.00 0.00 O ATOM 124 CB SER A 10 19.984 15.476 25.444 1.00 0.00 C ATOM 125 OG SER A 10 19.093 16.559 25.586 1.00 0.00 O ATOM 0 H SER A 10 21.595 17.246 25.072 1.00 0.00 H new ATOM 0 HA SER A 10 20.933 15.723 27.393 1.00 0.00 H new ATOM 0 HB2 SER A 10 20.300 15.394 24.404 1.00 0.00 H new ATOM 0 HB3 SER A 10 19.475 14.546 25.697 1.00 0.00 H new ATOM 0 HG SER A 10 18.318 16.424 25.001 1.00 0.00 H new ATOM 131 N VAL A 11 23.325 14.549 25.626 1.00 0.00 N ATOM 132 CA VAL A 11 24.265 13.515 25.241 1.00 0.00 C ATOM 133 C VAL A 11 25.635 13.861 25.806 1.00 0.00 C ATOM 134 O VAL A 11 26.010 13.249 26.804 1.00 0.00 O ATOM 135 CB VAL A 11 24.330 13.266 23.737 1.00 0.00 C ATOM 136 CG1 VAL A 11 25.029 11.938 23.464 1.00 0.00 C ATOM 137 CG2 VAL A 11 22.957 13.183 23.075 1.00 0.00 C ATOM 0 H VAL A 11 23.717 15.474 25.448 1.00 0.00 H new ATOM 0 HA VAL A 11 23.909 12.575 25.663 1.00 0.00 H new ATOM 0 HB VAL A 11 24.870 14.116 23.321 1.00 0.00 H new ATOM 0 HG11 VAL A 11 25.073 11.764 22.389 1.00 0.00 H new ATOM 0 HG12 VAL A 11 26.041 11.970 23.868 1.00 0.00 H new ATOM 0 HG13 VAL A 11 24.473 11.130 23.940 1.00 0.00 H new ATOM 0 HG21 VAL A 11 23.078 13.005 22.007 1.00 0.00 H new ATOM 0 HG22 VAL A 11 22.389 12.365 23.517 1.00 0.00 H new ATOM 0 HG23 VAL A 11 22.422 14.120 23.228 1.00 0.00 H new ATOM 147 N SER A 12 26.367 14.808 25.216 1.00 0.00 N ATOM 148 CA SER A 12 27.544 15.414 25.805 1.00 0.00 C ATOM 149 C SER A 12 27.979 16.735 25.186 1.00 0.00 C ATOM 150 O SER A 12 27.431 17.118 24.155 1.00 0.00 O ATOM 151 CB SER A 12 28.746 14.475 25.822 1.00 0.00 C ATOM 152 OG SER A 12 29.630 14.759 26.883 1.00 0.00 O ATOM 0 H SER A 12 26.145 15.178 24.292 1.00 0.00 H new ATOM 0 HA SER A 12 27.213 15.625 26.822 1.00 0.00 H new ATOM 0 HB2 SER A 12 28.399 13.445 25.907 1.00 0.00 H new ATOM 0 HB3 SER A 12 29.280 14.555 24.875 1.00 0.00 H new ATOM 0 HG SER A 12 30.384 14.133 26.857 1.00 0.00 H new ATOM 158 N GLY A 13 28.964 17.422 25.769 1.00 0.00 N ATOM 159 CA GLY A 13 29.332 18.779 25.417 1.00 0.00 C ATOM 160 C GLY A 13 29.043 19.796 26.511 1.00 0.00 C ATOM 161 O GLY A 13 28.783 19.409 27.649 1.00 0.00 O ATOM 0 H GLY A 13 29.537 17.032 26.517 1.00 0.00 H new ATOM 0 HA2 GLY A 13 30.395 18.807 25.179 1.00 0.00 H new ATOM 0 HA3 GLY A 13 28.795 19.069 24.513 1.00 0.00 H new ATOM 165 N GLN A 14 29.049 21.094 26.196 1.00 0.00 N ATOM 166 CA GLN A 14 28.521 22.162 27.020 1.00 0.00 C ATOM 167 C GLN A 14 27.404 22.949 26.350 1.00 0.00 C ATOM 168 O GLN A 14 26.961 23.967 26.877 1.00 0.00 O ATOM 169 CB GLN A 14 29.697 23.013 27.491 1.00 0.00 C ATOM 170 CG GLN A 14 30.471 23.825 26.455 1.00 0.00 C ATOM 171 CD GLN A 14 31.398 24.846 27.097 1.00 0.00 C ATOM 172 OE1 GLN A 14 31.392 26.047 26.833 1.00 0.00 O ATOM 173 NE2 GLN A 14 32.368 24.437 27.918 1.00 0.00 N ATOM 0 H GLN A 14 29.442 21.435 25.318 1.00 0.00 H new ATOM 0 HA GLN A 14 28.021 21.742 27.893 1.00 0.00 H new ATOM 0 HB2 GLN A 14 29.323 23.707 28.244 1.00 0.00 H new ATOM 0 HB3 GLN A 14 30.405 22.352 27.990 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.055 23.150 25.830 1.00 0.00 H new ATOM 0 HG3 GLN A 14 29.768 24.338 25.799 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.433 23.453 28.180 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.044 25.108 28.283 1.00 0.00 H new ATOM 182 N TYR A 15 26.933 22.512 25.179 1.00 0.00 N ATOM 183 CA TYR A 15 25.904 23.163 24.394 1.00 0.00 C ATOM 184 C TYR A 15 24.660 22.289 24.323 1.00 0.00 C ATOM 185 O TYR A 15 24.742 21.079 24.512 1.00 0.00 O ATOM 186 CB TYR A 15 26.413 23.349 22.967 1.00 0.00 C ATOM 187 CG TYR A 15 27.382 24.498 22.835 1.00 0.00 C ATOM 188 CD1 TYR A 15 28.699 24.383 23.296 1.00 0.00 C ATOM 189 CD2 TYR A 15 26.888 25.739 22.410 1.00 0.00 C ATOM 190 CE1 TYR A 15 29.573 25.475 23.224 1.00 0.00 C ATOM 191 CE2 TYR A 15 27.728 26.859 22.404 1.00 0.00 C ATOM 192 CZ TYR A 15 29.078 26.718 22.784 1.00 0.00 C ATOM 193 OH TYR A 15 29.918 27.792 22.792 1.00 0.00 O ATOM 0 H TYR A 15 27.279 21.658 24.742 1.00 0.00 H new ATOM 0 HA TYR A 15 25.664 24.119 24.860 1.00 0.00 H new ATOM 0 HB2 TYR A 15 26.899 22.431 22.637 1.00 0.00 H new ATOM 0 HB3 TYR A 15 25.565 23.517 22.303 1.00 0.00 H new ATOM 0 HD1 TYR A 15 29.043 23.447 23.710 1.00 0.00 H new ATOM 0 HD2 TYR A 15 25.861 25.831 22.088 1.00 0.00 H new ATOM 0 HE1 TYR A 15 30.611 25.366 23.502 1.00 0.00 H new ATOM 0 HE2 TYR A 15 27.344 27.825 22.110 1.00 0.00 H new ATOM 0 HH TYR A 15 29.442 28.582 22.462 1.00 0.00 H new ATOM 203 N TRP A 16 23.449 22.795 24.075 1.00 0.00 N ATOM 204 CA TRP A 16 22.225 22.028 23.956 1.00 0.00 C ATOM 205 C TRP A 16 22.236 20.984 22.848 1.00 0.00 C ATOM 206 O TRP A 16 23.080 21.024 21.955 1.00 0.00 O ATOM 207 CB TRP A 16 21.044 22.991 23.890 1.00 0.00 C ATOM 208 CG TRP A 16 20.668 23.649 25.179 1.00 0.00 C ATOM 209 CD1 TRP A 16 21.383 24.595 25.829 1.00 0.00 C ATOM 210 CD2 TRP A 16 19.522 23.310 26.015 1.00 0.00 C ATOM 211 NE1 TRP A 16 20.735 24.867 27.017 1.00 0.00 N ATOM 212 CE2 TRP A 16 19.622 24.073 27.208 1.00 0.00 C ATOM 213 CE3 TRP A 16 18.479 22.377 25.890 1.00 0.00 C ATOM 214 CZ2 TRP A 16 18.672 23.913 28.223 1.00 0.00 C ATOM 215 CZ3 TRP A 16 17.523 22.259 26.906 1.00 0.00 C ATOM 216 CH2 TRP A 16 17.620 22.997 28.092 1.00 0.00 C ATOM 0 H TRP A 16 23.298 23.796 23.947 1.00 0.00 H new ATOM 0 HA TRP A 16 22.125 21.412 24.850 1.00 0.00 H new ATOM 0 HB2 TRP A 16 21.273 23.768 23.161 1.00 0.00 H new ATOM 0 HB3 TRP A 16 20.177 22.448 23.515 1.00 0.00 H new ATOM 0 HD1 TRP A 16 22.296 25.055 25.481 1.00 0.00 H new ATOM 0 HE1 TRP A 16 21.045 25.577 27.681 1.00 0.00 H new ATOM 0 HE3 TRP A 16 18.415 21.752 25.012 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 18.751 24.506 29.122 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 16.691 21.583 26.772 1.00 0.00 H new ATOM 0 HH2 TRP A 16 16.901 22.863 28.887 1.00 0.00 H new ATOM 227 N ASP A 17 21.166 20.187 22.829 1.00 0.00 N ATOM 228 CA ASP A 17 20.854 19.230 21.786 1.00 0.00 C ATOM 229 C ASP A 17 19.474 19.426 21.176 1.00 0.00 C ATOM 230 O ASP A 17 18.551 19.755 21.917 1.00 0.00 O ATOM 231 CB ASP A 17 20.960 17.838 22.403 1.00 0.00 C ATOM 232 CG ASP A 17 20.606 16.797 21.351 1.00 0.00 C ATOM 233 OD1 ASP A 17 21.095 16.901 20.205 1.00 0.00 O1- ATOM 234 OD2 ASP A 17 19.786 15.902 21.652 1.00 0.00 O ATOM 0 H ASP A 17 20.470 20.197 23.574 1.00 0.00 H new ATOM 0 HA ASP A 17 21.559 19.369 20.967 1.00 0.00 H new ATOM 0 HB2 ASP A 17 21.970 17.668 22.775 1.00 0.00 H new ATOM 0 HB3 ASP A 17 20.288 17.753 23.257 1.00 0.00 H new ATOM 239 N GLN A 18 19.370 19.210 19.862 1.00 0.00 N ATOM 240 CA GLN A 18 18.151 19.234 19.079 1.00 0.00 C ATOM 241 C GLN A 18 17.924 18.048 18.152 1.00 0.00 C ATOM 242 O GLN A 18 16.935 18.043 17.423 1.00 0.00 O ATOM 243 CB GLN A 18 18.131 20.517 18.253 1.00 0.00 C ATOM 244 CG GLN A 18 17.746 21.719 19.110 1.00 0.00 C ATOM 245 CD GLN A 18 17.623 22.956 18.231 1.00 0.00 C ATOM 246 OE1 GLN A 18 18.557 23.391 17.560 1.00 0.00 O ATOM 247 NE2 GLN A 18 16.455 23.599 18.203 1.00 0.00 N ATOM 0 H GLN A 18 20.189 19.002 19.291 1.00 0.00 H new ATOM 0 HA GLN A 18 17.341 19.180 19.806 1.00 0.00 H new ATOM 0 HB2 GLN A 18 19.113 20.683 17.810 1.00 0.00 H new ATOM 0 HB3 GLN A 18 17.424 20.412 17.430 1.00 0.00 H new ATOM 0 HG2 GLN A 18 16.802 21.527 19.619 1.00 0.00 H new ATOM 0 HG3 GLN A 18 18.497 21.883 19.883 1.00 0.00 H new ATOM 0 HE21 GLN A 18 15.669 23.253 18.753 1.00 0.00 H new ATOM 0 HE22 GLN A 18 16.348 24.437 17.631 1.00 0.00 H new