USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 129 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 Single : A 1 ARG N :NH3+ 138:sc= 0.103 (180deg=0) USER MOD Single : A 8 SER OG : rot -41:sc= 0.101 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -170:sc= -0.68 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 140:sc= -0.575 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -5.135 2.045 -0.953 1.00 0.00 N ATOM 2 CA ARG A 1 -5.356 0.584 -1.147 1.00 0.00 C ATOM 3 C ARG A 1 -4.488 -0.192 -0.162 1.00 0.00 C ATOM 4 O ARG A 1 -3.529 0.345 0.392 1.00 0.00 O ATOM 5 CB ARG A 1 -4.988 0.203 -2.585 1.00 0.00 C ATOM 6 CG ARG A 1 -5.640 -1.134 -2.947 1.00 0.00 C ATOM 7 CD ARG A 1 -5.240 -1.529 -4.369 1.00 0.00 C ATOM 8 NE ARG A 1 -5.971 -2.719 -4.788 1.00 0.00 N ATOM 9 CZ ARG A 1 -6.034 -3.073 -6.067 1.00 0.00 C ATOM 10 NH1 ARG A 1 -6.695 -4.142 -6.417 1.00 0.00 N ATOM 11 NH2 ARG A 1 -5.434 -2.351 -6.974 1.00 0.00 N ATOM 0 H1 ARG A 1 -5.075 2.513 -1.880 1.00 0.00 H new ATOM 0 H2 ARG A 1 -5.928 2.447 -0.413 1.00 0.00 H new ATOM 0 H3 ARG A 1 -4.248 2.196 -0.431 1.00 0.00 H new ATOM 0 HA ARG A 1 -6.403 0.340 -0.969 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -5.321 0.979 -3.274 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -3.905 0.130 -2.686 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -5.328 -1.905 -2.243 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -6.724 -1.054 -2.872 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -5.447 -0.707 -5.054 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -4.167 -1.718 -4.413 1.00 0.00 H new ATOM 0 HE ARG A 1 -6.443 -3.290 -4.087 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -7.164 -4.707 -5.709 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -6.743 -4.413 -7.399 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -4.917 -1.515 -6.701 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -5.482 -2.623 -7.956 1.00 0.00 H new ATOM 27 N ALA A 2 -4.831 -1.458 0.053 1.00 0.00 N ATOM 28 CA ALA A 2 -4.075 -2.298 0.975 1.00 0.00 C ATOM 29 C ALA A 2 -2.665 -2.518 0.461 1.00 0.00 C ATOM 30 O ALA A 2 -1.854 -3.202 1.085 1.00 0.00 O ATOM 31 CB ALA A 2 -4.778 -3.643 1.169 1.00 0.00 C ATOM 0 H ALA A 2 -5.621 -1.922 -0.395 1.00 0.00 H new ATOM 0 HA ALA A 2 -4.020 -1.788 1.937 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -4.202 -4.259 1.860 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -5.775 -3.477 1.577 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -4.859 -4.153 0.209 1.00 0.00 H new ATOM 37 N ILE A 3 -2.392 -1.926 -0.683 1.00 0.00 N ATOM 38 CA ILE A 3 -1.079 -2.039 -1.312 1.00 0.00 C ATOM 39 C ILE A 3 -0.133 -0.995 -0.732 1.00 0.00 C ATOM 40 O ILE A 3 0.991 -0.813 -1.199 1.00 0.00 O ATOM 41 CB ILE A 3 -1.220 -1.885 -2.839 1.00 0.00 C ATOM 42 CG1 ILE A 3 -0.279 -2.866 -3.561 1.00 0.00 C ATOM 43 CG2 ILE A 3 -0.904 -0.447 -3.273 1.00 0.00 C ATOM 44 CD1 ILE A 3 1.178 -2.601 -3.170 1.00 0.00 C ATOM 0 H ILE A 3 -3.060 -1.358 -1.203 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.657 -3.023 -1.107 1.00 0.00 H new ATOM 0 HB ILE A 3 -2.251 -2.111 -3.110 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -0.549 -3.891 -3.307 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.396 -2.764 -4.640 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.010 -0.362 -4.354 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.595 0.240 -2.785 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.118 -0.197 -2.988 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.828 -3.304 -3.690 1.00 0.00 H new ATOM 0 HD12 ILE A 3 1.450 -1.582 -3.447 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.295 -2.727 -2.094 1.00 0.00 H new ATOM 56 N GLY A 4 -0.608 -0.320 0.296 1.00 0.00 N ATOM 57 CA GLY A 4 0.180 0.710 0.962 1.00 0.00 C ATOM 58 C GLY A 4 1.452 0.121 1.560 1.00 0.00 C ATOM 59 O GLY A 4 1.427 -0.952 2.162 1.00 0.00 O ATOM 0 H GLY A 4 -1.537 -0.463 0.692 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.438 1.494 0.250 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.414 1.176 1.748 1.00 0.00 H new ATOM 63 N GLY A 5 2.563 0.830 1.390 1.00 0.00 N ATOM 64 CA GLY A 5 3.841 0.367 1.919 1.00 0.00 C ATOM 65 C GLY A 5 4.848 1.510 1.990 1.00 0.00 C ATOM 66 O GLY A 5 5.049 2.108 3.047 1.00 0.00 O ATOM 0 H GLY A 5 2.605 1.720 0.894 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.696 -0.057 2.913 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.233 -0.430 1.287 1.00 0.00 H new ATOM 70 N GLY A 6 5.477 1.808 0.858 1.00 0.00 N ATOM 71 CA GLY A 6 6.462 2.883 0.803 1.00 0.00 C ATOM 72 C GLY A 6 7.807 2.417 1.349 1.00 0.00 C ATOM 73 O GLY A 6 7.986 2.293 2.560 1.00 0.00 O ATOM 0 H GLY A 6 5.324 1.325 -0.027 1.00 0.00 H new ATOM 0 HA2 GLY A 6 6.580 3.221 -0.227 1.00 0.00 H new ATOM 0 HA3 GLY A 6 6.107 3.737 1.380 1.00 0.00 H new ATOM 77 N LEU A 7 8.749 2.159 0.448 1.00 0.00 N ATOM 78 CA LEU A 7 10.075 1.707 0.853 1.00 0.00 C ATOM 79 C LEU A 7 10.817 2.817 1.591 1.00 0.00 C ATOM 80 O LEU A 7 11.632 2.550 2.475 1.00 0.00 O ATOM 81 CB LEU A 7 10.881 1.280 -0.379 1.00 0.00 C ATOM 82 CG LEU A 7 10.357 -0.066 -0.901 1.00 0.00 C ATOM 83 CD1 LEU A 7 10.637 -0.179 -2.401 1.00 0.00 C ATOM 84 CD2 LEU A 7 11.059 -1.215 -0.170 1.00 0.00 C ATOM 0 H LEU A 7 8.621 2.254 -0.559 1.00 0.00 H new ATOM 0 HA LEU A 7 9.960 0.855 1.524 1.00 0.00 H new ATOM 0 HB2 LEU A 7 10.802 2.038 -1.158 1.00 0.00 H new ATOM 0 HB3 LEU A 7 11.937 1.195 -0.123 1.00 0.00 H new ATOM 0 HG LEU A 7 9.283 -0.123 -0.722 1.00 0.00 H new ATOM 0 HD11 LEU A 7 10.265 -1.135 -2.770 1.00 0.00 H new ATOM 0 HD12 LEU A 7 10.135 0.633 -2.927 1.00 0.00 H new ATOM 0 HD13 LEU A 7 11.711 -0.116 -2.576 1.00 0.00 H new ATOM 0 HD21 LEU A 7 10.684 -2.167 -0.544 1.00 0.00 H new ATOM 0 HD22 LEU A 7 12.133 -1.155 -0.344 1.00 0.00 H new ATOM 0 HD23 LEU A 7 10.860 -1.141 0.899 1.00 0.00 H new ATOM 96 N SER A 8 10.529 4.061 1.224 1.00 0.00 N ATOM 97 CA SER A 8 11.175 5.203 1.862 1.00 0.00 C ATOM 98 C SER A 8 10.945 5.171 3.370 1.00 0.00 C ATOM 99 O SER A 8 11.560 5.930 4.118 1.00 0.00 O ATOM 100 CB SER A 8 10.620 6.506 1.287 1.00 0.00 C ATOM 101 OG SER A 8 11.484 7.579 1.637 1.00 0.00 O ATOM 0 H SER A 8 9.859 4.304 0.495 1.00 0.00 H new ATOM 0 HA SER A 8 12.246 5.148 1.666 1.00 0.00 H new ATOM 0 HB2 SER A 8 10.535 6.431 0.203 1.00 0.00 H new ATOM 0 HB3 SER A 8 9.618 6.690 1.674 1.00 0.00 H new ATOM 0 HG SER A 8 11.781 7.471 2.565 1.00 0.00 H new ATOM 107 N SER A 9 10.055 4.285 3.807 1.00 0.00 N ATOM 108 CA SER A 9 9.749 4.156 5.228 1.00 0.00 C ATOM 109 C SER A 9 10.623 3.080 5.862 1.00 0.00 C ATOM 110 O SER A 9 10.701 2.968 7.085 1.00 0.00 O ATOM 111 CB SER A 9 8.276 3.792 5.413 1.00 0.00 C ATOM 112 OG SER A 9 7.474 4.671 4.635 1.00 0.00 O ATOM 0 H SER A 9 9.536 3.649 3.202 1.00 0.00 H new ATOM 0 HA SER A 9 9.950 5.110 5.715 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.104 2.759 5.110 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.001 3.865 6.465 1.00 0.00 H new ATOM 0 HG SER A 9 6.529 4.439 4.750 1.00 0.00 H new ATOM 118 N VAL A 10 11.279 2.292 5.017 1.00 0.00 N ATOM 119 CA VAL A 10 12.148 1.224 5.496 1.00 0.00 C ATOM 120 C VAL A 10 12.977 1.698 6.687 1.00 0.00 C ATOM 121 O VAL A 10 13.591 2.763 6.643 1.00 0.00 O ATOM 122 CB VAL A 10 13.077 0.767 4.370 1.00 0.00 C ATOM 123 CG1 VAL A 10 14.097 1.866 4.066 1.00 0.00 C ATOM 124 CG2 VAL A 10 13.811 -0.504 4.801 1.00 0.00 C ATOM 0 H VAL A 10 11.226 2.372 4.002 1.00 0.00 H new ATOM 0 HA VAL A 10 11.526 0.388 5.815 1.00 0.00 H new ATOM 0 HB VAL A 10 12.488 0.564 3.476 1.00 0.00 H new ATOM 0 HG11 VAL A 10 14.757 1.538 3.263 1.00 0.00 H new ATOM 0 HG12 VAL A 10 13.575 2.772 3.758 1.00 0.00 H new ATOM 0 HG13 VAL A 10 14.686 2.073 4.959 1.00 0.00 H new ATOM 0 HG21 VAL A 10 14.474 -0.831 4.000 1.00 0.00 H new ATOM 0 HG22 VAL A 10 14.398 -0.299 5.696 1.00 0.00 H new ATOM 0 HG23 VAL A 10 13.085 -1.289 5.015 1.00 0.00 H new ATOM 134 N GLY A 11 12.988 0.897 7.749 1.00 0.00 N ATOM 135 CA GLY A 11 13.743 1.240 8.952 1.00 0.00 C ATOM 136 C GLY A 11 14.937 0.311 9.126 1.00 0.00 C ATOM 137 O GLY A 11 15.128 -0.282 10.187 1.00 0.00 O ATOM 0 H GLY A 11 12.486 0.011 7.802 1.00 0.00 H new ATOM 0 HA2 GLY A 11 14.086 2.273 8.889 1.00 0.00 H new ATOM 0 HA3 GLY A 11 13.094 1.173 9.825 1.00 0.00 H new ATOM 141 N GLY A 12 15.738 0.190 8.074 1.00 0.00 N ATOM 142 CA GLY A 12 16.917 -0.670 8.112 1.00 0.00 C ATOM 143 C GLY A 12 18.059 -0.066 7.302 1.00 0.00 C ATOM 144 O GLY A 12 18.752 0.838 7.768 1.00 0.00 O ATOM 0 H GLY A 12 15.595 0.674 7.187 1.00 0.00 H new ATOM 0 HA2 GLY A 12 17.235 -0.813 9.145 1.00 0.00 H new ATOM 0 HA3 GLY A 12 16.667 -1.654 7.717 1.00 0.00 H new ATOM 148 N GLY A 13 18.248 -0.571 6.087 1.00 0.00 N ATOM 149 CA GLY A 13 19.310 -0.072 5.221 1.00 0.00 C ATOM 150 C GLY A 13 19.125 -0.568 3.792 1.00 0.00 C ATOM 151 O GLY A 13 19.416 -1.723 3.483 1.00 0.00 O ATOM 0 H GLY A 13 17.685 -1.319 5.682 1.00 0.00 H new ATOM 0 HA2 GLY A 13 19.313 1.018 5.234 1.00 0.00 H new ATOM 0 HA3 GLY A 13 20.278 -0.398 5.601 1.00 0.00 H new ATOM 155 N SER A 14 18.640 0.314 2.923 1.00 0.00 N ATOM 156 CA SER A 14 18.420 -0.043 1.525 1.00 0.00 C ATOM 157 C SER A 14 19.672 0.225 0.699 1.00 0.00 C ATOM 158 O SER A 14 20.300 -0.699 0.184 1.00 0.00 O ATOM 159 CB SER A 14 17.251 0.764 0.960 1.00 0.00 C ATOM 160 OG SER A 14 16.079 0.486 1.715 1.00 0.00 O ATOM 0 H SER A 14 18.393 1.275 3.160 1.00 0.00 H new ATOM 0 HA SER A 14 18.187 -1.107 1.473 1.00 0.00 H new ATOM 0 HB2 SER A 14 17.478 1.829 0.998 1.00 0.00 H new ATOM 0 HB3 SER A 14 17.091 0.509 -0.088 1.00 0.00 H new ATOM 0 HG SER A 14 15.300 0.874 1.264 1.00 0.00 H new ATOM 166 N SER A 15 20.026 1.499 0.578 1.00 0.00 N ATOM 167 CA SER A 15 21.205 1.889 -0.189 1.00 0.00 C ATOM 168 C SER A 15 22.455 1.786 0.666 1.00 0.00 C ATOM 169 O SER A 15 23.557 2.123 0.234 1.00 0.00 O ATOM 170 CB SER A 15 21.049 3.315 -0.716 1.00 0.00 C ATOM 171 OG SER A 15 21.048 4.222 0.378 1.00 0.00 O ATOM 0 H SER A 15 19.517 2.277 0.998 1.00 0.00 H new ATOM 0 HA SER A 15 21.303 1.209 -1.035 1.00 0.00 H new ATOM 0 HB2 SER A 15 21.863 3.553 -1.400 1.00 0.00 H new ATOM 0 HB3 SER A 15 20.121 3.407 -1.281 1.00 0.00 H new ATOM 0 HG SER A 15 20.950 5.138 0.043 1.00 0.00 H new ATOM 177 N THR A 16 22.263 1.316 1.881 1.00 0.00 N ATOM 178 CA THR A 16 23.366 1.158 2.822 1.00 0.00 C ATOM 179 C THR A 16 24.356 0.116 2.315 1.00 0.00 C ATOM 180 O THR A 16 25.479 0.019 2.809 1.00 0.00 O ATOM 181 CB THR A 16 22.829 0.732 4.190 1.00 0.00 C ATOM 182 OG1 THR A 16 22.076 -0.465 4.048 1.00 0.00 O ATOM 183 CG2 THR A 16 21.935 1.836 4.757 1.00 0.00 C ATOM 0 H THR A 16 21.353 1.034 2.246 1.00 0.00 H new ATOM 0 HA THR A 16 23.879 2.115 2.916 1.00 0.00 H new ATOM 0 HB THR A 16 23.663 0.559 4.871 1.00 0.00 H new ATOM 0 HG1 THR A 16 22.264 -1.061 4.803 1.00 0.00 H new ATOM 0 HG21 THR A 16 21.553 1.531 5.731 1.00 0.00 H new ATOM 0 HG22 THR A 16 22.514 2.753 4.865 1.00 0.00 H new ATOM 0 HG23 THR A 16 21.100 2.012 4.079 1.00 0.00 H new ATOM 191 N ILE A 17 23.931 -0.663 1.325 1.00 0.00 N ATOM 192 CA ILE A 17 24.787 -1.697 0.757 1.00 0.00 C ATOM 193 C ILE A 17 25.803 -1.081 -0.200 1.00 0.00 C ATOM 194 O ILE A 17 26.849 -1.670 -0.475 1.00 0.00 O ATOM 195 CB ILE A 17 23.932 -2.729 0.015 1.00 0.00 C ATOM 196 CG1 ILE A 17 24.832 -3.782 -0.645 1.00 0.00 C ATOM 197 CG2 ILE A 17 23.107 -2.024 -1.064 1.00 0.00 C ATOM 198 CD1 ILE A 17 25.727 -4.440 0.410 1.00 0.00 C ATOM 0 H ILE A 17 23.005 -0.598 0.902 1.00 0.00 H new ATOM 0 HA ILE A 17 25.325 -2.190 1.567 1.00 0.00 H new ATOM 0 HB ILE A 17 23.269 -3.220 0.728 1.00 0.00 H new ATOM 0 HG12 ILE A 17 24.221 -4.538 -1.138 1.00 0.00 H new ATOM 0 HG13 ILE A 17 25.446 -3.316 -1.416 1.00 0.00 H new ATOM 0 HG21 ILE A 17 22.498 -2.757 -1.593 1.00 0.00 H new ATOM 0 HG22 ILE A 17 22.459 -1.281 -0.599 1.00 0.00 H new ATOM 0 HG23 ILE A 17 23.776 -1.531 -1.769 1.00 0.00 H new ATOM 0 HD11 ILE A 17 26.363 -5.186 -0.066 1.00 0.00 H new ATOM 0 HD12 ILE A 17 26.350 -3.681 0.883 1.00 0.00 H new ATOM 0 HD13 ILE A 17 25.106 -4.922 1.165 1.00 0.00 H new ATOM 210 N LYS A 18 25.489 0.108 -0.704 1.00 0.00 N ATOM 211 CA LYS A 18 26.382 0.795 -1.630 1.00 0.00 C ATOM 212 C LYS A 18 26.628 -0.061 -2.869 1.00 0.00 C ATOM 213 O LYS A 18 27.613 -0.796 -2.943 1.00 0.00 O ATOM 214 CB LYS A 18 27.717 1.098 -0.942 1.00 0.00 C ATOM 215 CG LYS A 18 28.535 2.075 -1.800 1.00 0.00 C ATOM 216 CD LYS A 18 28.152 3.522 -1.457 1.00 0.00 C ATOM 217 CE LYS A 18 28.992 4.014 -0.275 1.00 0.00 C ATOM 218 NZ LYS A 18 28.645 5.432 0.023 1.00 0.00 N ATOM 0 H LYS A 18 24.629 0.613 -0.489 1.00 0.00 H new ATOM 0 HA LYS A 18 25.911 1.730 -1.935 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.539 1.527 0.044 1.00 0.00 H new ATOM 0 HB3 LYS A 18 28.277 0.175 -0.792 1.00 0.00 H new ATOM 0 HG2 LYS A 18 29.600 1.921 -1.626 1.00 0.00 H new ATOM 0 HG3 LYS A 18 28.354 1.883 -2.858 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.313 4.165 -2.322 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.092 3.579 -1.210 1.00 0.00 H new ATOM 0 HE2 LYS A 18 28.808 3.391 0.600 1.00 0.00 H new ATOM 0 HE3 LYS A 18 30.053 3.929 -0.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 29.215 5.768 0.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.842 6.020 -0.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 27.635 5.499 0.263 1.00 0.00 H new ATOM 232 N TYR A 19 25.725 0.040 -3.839 1.00 0.00 N ATOM 233 CA TYR A 19 25.852 -0.729 -5.072 1.00 0.00 C ATOM 234 C TYR A 19 27.285 -0.677 -5.592 1.00 0.00 C ATOM 235 O TYR A 19 27.972 -1.678 -5.476 1.00 0.00 O ATOM 236 CB TYR A 19 24.900 -0.173 -6.134 1.00 0.00 C ATOM 237 CG TYR A 19 23.564 0.135 -5.500 1.00 0.00 C ATOM 238 CD1 TYR A 19 22.722 -0.909 -5.102 1.00 0.00 C ATOM 239 CD2 TYR A 19 23.167 1.465 -5.311 1.00 0.00 C ATOM 240 CE1 TYR A 19 21.483 -0.625 -4.515 1.00 0.00 C ATOM 241 CE2 TYR A 19 21.928 1.749 -4.724 1.00 0.00 C ATOM 242 CZ TYR A 19 21.087 0.704 -4.326 1.00 0.00 C ATOM 243 OH TYR A 19 19.866 0.984 -3.746 1.00 0.00 O ATOM 244 OXT TYR A 19 27.674 0.362 -6.099 1.00 0.00 O ATOM 0 H TYR A 19 24.903 0.642 -3.796 1.00 0.00 H new ATOM 0 HA TYR A 19 25.593 -1.766 -4.859 1.00 0.00 H new ATOM 0 HB2 TYR A 19 25.320 0.729 -6.578 1.00 0.00 H new ATOM 0 HB3 TYR A 19 24.774 -0.896 -6.940 1.00 0.00 H new ATOM 0 HD1 TYR A 19 23.028 -1.934 -5.248 1.00 0.00 H new ATOM 0 HD2 TYR A 19 23.817 2.271 -5.618 1.00 0.00 H new ATOM 0 HE1 TYR A 19 20.833 -1.431 -4.208 1.00 0.00 H new ATOM 0 HE2 TYR A 19 21.622 2.774 -4.578 1.00 0.00 H new ATOM 0 HH TYR A 19 19.747 1.955 -3.687 1.00 0.00 H new TER 254 TYR A 19