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+ -144:sc= -0.0891 (180deg=-0.829) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 140:sc= -1.89 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 -4.759 1.724 -1.565 1.00 0.00 N ATOM 2 CA ARG A 1 -5.055 0.264 -1.615 1.00 0.00 C ATOM 3 C ARG A 1 -4.279 -0.448 -0.513 1.00 0.00 C ATOM 4 O ARG A 1 -3.357 0.117 0.076 1.00 0.00 O ATOM 5 CB ARG A 1 -4.648 -0.289 -2.982 1.00 0.00 C ATOM 6 CG ARG A 1 -5.362 0.496 -4.084 1.00 0.00 C ATOM 7 CD ARG A 1 -4.987 -0.083 -5.449 1.00 0.00 C ATOM 8 NE ARG A 1 -5.330 -1.499 -5.509 1.00 0.00 N ATOM 9 CZ ARG A 1 -5.394 -2.142 -6.670 1.00 0.00 C ATOM 10 NH1 ARG A 1 -5.705 -3.410 -6.698 1.00 0.00 N ATOM 11 NH2 ARG A 1 -5.145 -1.507 -7.783 1.00 0.00 N ATOM 0 H1 ARG A 1 -5.616 2.260 -1.809 1.00 0.00 H new ATOM 0 H2 ARG A 1 -4.450 1.983 -0.606 1.00 0.00 H new ATOM 0 H3 ARG A 1 -4.004 1.949 -2.245 1.00 0.00 H new ATOM 0 HA ARG A 1 -6.122 0.099 -1.465 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -3.568 -0.214 -3.109 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -4.905 -1.346 -3.049 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -6.441 0.446 -3.940 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -5.083 1.548 -4.035 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -5.510 0.459 -6.237 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -3.919 0.048 -5.626 1.00 0.00 H new ATOM 0 HE ARG A 1 -5.524 -2.005 -4.645 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -5.899 -3.907 -5.829 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -5.754 -3.903 -7.589 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -4.901 -0.517 -7.762 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -5.194 -2.001 -8.674 1.00 0.00 H new ATOM 27 N ALA A 2 -4.659 -1.692 -0.238 1.00 0.00 N ATOM 28 CA ALA A 2 -3.992 -2.473 0.798 1.00 0.00 C ATOM 29 C ALA A 2 -2.556 -2.762 0.404 1.00 0.00 C ATOM 30 O ALA A 2 -1.809 -3.414 1.133 1.00 0.00 O ATOM 31 CB ALA A 2 -4.741 -3.783 1.045 1.00 0.00 C ATOM 0 H ALA A 2 -5.419 -2.178 -0.714 1.00 0.00 H new ATOM 0 HA ALA A 2 -3.992 -1.890 1.719 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -4.230 -4.354 1.821 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -5.759 -3.565 1.366 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -4.768 -4.366 0.124 1.00 0.00 H new ATOM 37 N ILE A 3 -2.188 -2.267 -0.758 1.00 0.00 N ATOM 38 CA ILE A 3 -0.839 -2.458 -1.278 1.00 0.00 C ATOM 39 C ILE A 3 0.157 -1.631 -0.480 1.00 0.00 C ATOM 40 O ILE A 3 1.332 -1.527 -0.833 1.00 0.00 O ATOM 41 CB ILE A 3 -0.785 -2.079 -2.763 1.00 0.00 C ATOM 42 CG1 ILE A 3 0.452 -2.710 -3.414 1.00 0.00 C ATOM 43 CG2 ILE A 3 -0.715 -0.557 -2.909 1.00 0.00 C ATOM 44 CD1 ILE A 3 0.381 -2.520 -4.930 1.00 0.00 C ATOM 0 H ILE A 3 -2.802 -1.726 -1.367 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.571 -3.510 -1.179 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.684 -2.448 -3.256 1.00 0.00 H new ATOM 0 HG12 ILE A 3 1.358 -2.249 -3.021 1.00 0.00 H new ATOM 0 HG13 ILE A 3 0.503 -3.771 -3.171 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.677 -0.294 -3.966 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.598 -0.107 -2.455 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.180 -0.184 -2.410 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.260 -2.968 -5.394 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.518 -3.001 -5.315 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.351 -1.455 -5.162 1.00 0.00 H new ATOM 56 N GLY A 4 -0.333 -1.048 0.597 1.00 0.00 N ATOM 57 CA GLY A 4 0.500 -0.222 1.465 1.00 0.00 C ATOM 58 C GLY A 4 1.874 -0.852 1.667 1.00 0.00 C ATOM 59 O GLY A 4 1.984 -2.028 2.013 1.00 0.00 O ATOM 0 H GLY A 4 -1.305 -1.128 0.896 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.612 0.771 1.030 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.010 -0.093 2.430 1.00 0.00 H new ATOM 63 N GLY A 5 2.919 -0.060 1.449 1.00 0.00 N ATOM 64 CA GLY A 5 4.284 -0.550 1.610 1.00 0.00 C ATOM 65 C GLY A 5 5.249 0.602 1.865 1.00 0.00 C ATOM 66 O GLY A 5 5.780 0.748 2.966 1.00 0.00 O ATOM 0 H GLY A 5 2.849 0.916 1.163 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.326 -1.255 2.440 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.588 -1.093 0.715 1.00 0.00 H new ATOM 70 N GLY A 6 5.473 1.418 0.840 1.00 0.00 N ATOM 71 CA GLY A 6 6.377 2.555 0.965 1.00 0.00 C ATOM 72 C GLY A 6 7.741 2.110 1.483 1.00 0.00 C ATOM 73 O GLY A 6 7.953 2.008 2.691 1.00 0.00 O ATOM 0 H GLY A 6 5.044 1.314 -0.080 1.00 0.00 H new ATOM 0 HA2 GLY A 6 6.492 3.042 -0.004 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.949 3.293 1.643 1.00 0.00 H new ATOM 77 N LEU A 7 8.660 1.846 0.561 1.00 0.00 N ATOM 78 CA LEU A 7 10.001 1.412 0.936 1.00 0.00 C ATOM 79 C LEU A 7 10.824 2.592 1.443 1.00 0.00 C ATOM 80 O LEU A 7 11.942 2.417 1.930 1.00 0.00 O ATOM 81 CB LEU A 7 10.700 0.777 -0.268 1.00 0.00 C ATOM 82 CG LEU A 7 9.716 -0.130 -1.010 1.00 0.00 C ATOM 83 CD1 LEU A 7 10.438 -0.832 -2.161 1.00 0.00 C ATOM 84 CD2 LEU A 7 9.159 -1.178 -0.043 1.00 0.00 C ATOM 0 H LEU A 7 8.503 1.924 -0.444 1.00 0.00 H new ATOM 0 HA LEU A 7 9.915 0.675 1.735 1.00 0.00 H new ATOM 0 HB2 LEU A 7 11.071 1.553 -0.937 1.00 0.00 H new ATOM 0 HB3 LEU A 7 11.564 0.201 0.062 1.00 0.00 H new ATOM 0 HG LEU A 7 8.897 0.470 -1.407 1.00 0.00 H new ATOM 0 HD11 LEU A 7 9.737 -1.478 -2.690 1.00 0.00 H new ATOM 0 HD12 LEU A 7 10.835 -0.087 -2.850 1.00 0.00 H new ATOM 0 HD13 LEU A 7 11.257 -1.432 -1.765 1.00 0.00 H new ATOM 0 HD21 LEU A 7 8.458 -1.824 -0.571 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.978 -1.778 0.354 1.00 0.00 H new ATOM 0 HD23 LEU A 7 8.644 -0.679 0.778 1.00 0.00 H new ATOM 96 N SER A 8 10.265 3.792 1.329 1.00 0.00 N ATOM 97 CA SER A 8 10.958 4.992 1.783 1.00 0.00 C ATOM 98 C SER A 8 10.923 5.081 3.304 1.00 0.00 C ATOM 99 O SER A 8 11.655 5.866 3.908 1.00 0.00 O ATOM 100 CB SER A 8 10.304 6.235 1.180 1.00 0.00 C ATOM 101 OG SER A 8 10.349 6.149 -0.238 1.00 0.00 O ATOM 0 H SER A 8 9.342 3.959 0.929 1.00 0.00 H new ATOM 0 HA SER A 8 11.996 4.937 1.455 1.00 0.00 H new ATOM 0 HB2 SER A 8 9.271 6.317 1.518 1.00 0.00 H new ATOM 0 HB3 SER A 8 10.822 7.133 1.518 1.00 0.00 H new ATOM 0 HG SER A 8 9.929 6.944 -0.627 1.00 0.00 H new ATOM 107 N SER A 9 10.070 4.267 3.918 1.00 0.00 N ATOM 108 CA SER A 9 9.947 4.253 5.372 1.00 0.00 C ATOM 109 C SER A 9 10.872 3.198 5.966 1.00 0.00 C ATOM 110 O SER A 9 11.109 3.170 7.173 1.00 0.00 O ATOM 111 CB SER A 9 8.502 3.950 5.772 1.00 0.00 C ATOM 112 OG SER A 9 7.625 4.792 5.035 1.00 0.00 O ATOM 0 H SER A 9 9.456 3.611 3.434 1.00 0.00 H new ATOM 0 HA SER A 9 10.229 5.233 5.756 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.270 2.903 5.576 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.367 4.112 6.841 1.00 0.00 H new ATOM 0 HG SER A 9 6.698 4.600 5.287 1.00 0.00 H new ATOM 118 N VAL A 10 11.393 2.333 5.102 1.00 0.00 N ATOM 119 CA VAL A 10 12.294 1.274 5.539 1.00 0.00 C ATOM 120 C VAL A 10 13.320 1.816 6.531 1.00 0.00 C ATOM 121 O VAL A 10 13.564 3.022 6.589 1.00 0.00 O ATOM 122 CB VAL A 10 13.013 0.678 4.328 1.00 0.00 C ATOM 123 CG1 VAL A 10 13.981 1.710 3.746 1.00 0.00 C ATOM 124 CG2 VAL A 10 13.793 -0.566 4.758 1.00 0.00 C ATOM 0 H VAL A 10 11.207 2.345 4.099 1.00 0.00 H new ATOM 0 HA VAL A 10 11.708 0.500 6.034 1.00 0.00 H new ATOM 0 HB VAL A 10 12.278 0.403 3.571 1.00 0.00 H new ATOM 0 HG11 VAL A 10 14.492 1.283 2.883 1.00 0.00 H new ATOM 0 HG12 VAL A 10 13.426 2.596 3.437 1.00 0.00 H new ATOM 0 HG13 VAL A 10 14.715 1.987 4.502 1.00 0.00 H new ATOM 0 HG21 VAL A 10 14.305 -0.991 3.895 1.00 0.00 H new ATOM 0 HG22 VAL A 10 14.526 -0.292 5.516 1.00 0.00 H new ATOM 0 HG23 VAL A 10 13.104 -1.303 5.170 1.00 0.00 H new ATOM 134 N GLY A 11 13.916 0.918 7.309 1.00 0.00 N ATOM 135 CA GLY A 11 14.914 1.317 8.296 1.00 0.00 C ATOM 136 C GLY A 11 15.874 0.170 8.592 1.00 0.00 C ATOM 137 O GLY A 11 15.574 -0.710 9.399 1.00 0.00 O ATOM 0 H GLY A 11 13.727 -0.084 7.276 1.00 0.00 H new ATOM 0 HA2 GLY A 11 15.472 2.178 7.928 1.00 0.00 H new ATOM 0 HA3 GLY A 11 14.418 1.628 9.215 1.00 0.00 H new ATOM 141 N GLY A 12 17.029 0.186 7.935 1.00 0.00 N ATOM 142 CA GLY A 12 18.026 -0.858 8.135 1.00 0.00 C ATOM 143 C GLY A 12 19.346 -0.487 7.468 1.00 0.00 C ATOM 144 O GLY A 12 20.410 -0.583 8.079 1.00 0.00 O ATOM 0 H GLY A 12 17.296 0.906 7.264 1.00 0.00 H new ATOM 0 HA2 GLY A 12 18.185 -1.015 9.202 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.659 -1.799 7.726 1.00 0.00 H new ATOM 148 N GLY A 13 19.268 -0.062 6.211 1.00 0.00 N ATOM 149 CA GLY A 13 20.463 0.322 5.469 1.00 0.00 C ATOM 150 C GLY A 13 20.186 0.354 3.970 1.00 0.00 C ATOM 151 O GLY A 13 20.281 -0.667 3.289 1.00 0.00 O ATOM 0 H GLY A 13 18.397 0.025 5.688 1.00 0.00 H new ATOM 0 HA2 GLY A 13 20.803 1.303 5.801 1.00 0.00 H new ATOM 0 HA3 GLY A 13 21.268 -0.382 5.679 1.00 0.00 H new ATOM 155 N SER A 14 19.840 1.534 3.462 1.00 0.00 N ATOM 156 CA SER A 14 19.548 1.688 2.040 1.00 0.00 C ATOM 157 C SER A 14 20.829 1.912 1.247 1.00 0.00 C ATOM 158 O SER A 14 21.222 1.077 0.432 1.00 0.00 O ATOM 159 CB SER A 14 18.603 2.871 1.828 1.00 0.00 C ATOM 160 OG SER A 14 17.556 2.813 2.788 1.00 0.00 O ATOM 0 H SER A 14 19.755 2.391 4.009 1.00 0.00 H new ATOM 0 HA SER A 14 19.073 0.773 1.687 1.00 0.00 H new ATOM 0 HB2 SER A 14 19.149 3.809 1.925 1.00 0.00 H new ATOM 0 HB3 SER A 14 18.190 2.845 0.820 1.00 0.00 H new ATOM 0 HG SER A 14 16.949 3.571 2.656 1.00 0.00 H new ATOM 166 N SER A 15 21.473 3.047 1.489 1.00 0.00 N ATOM 167 CA SER A 15 22.711 3.380 0.791 1.00 0.00 C ATOM 168 C SER A 15 23.896 2.693 1.444 1.00 0.00 C ATOM 169 O SER A 15 25.045 2.884 1.047 1.00 0.00 O ATOM 170 CB SER A 15 22.924 4.894 0.780 1.00 0.00 C ATOM 171 OG SER A 15 22.029 5.488 -0.151 1.00 0.00 O ATOM 0 H SER A 15 21.162 3.750 2.159 1.00 0.00 H new ATOM 0 HA SER A 15 22.629 3.027 -0.237 1.00 0.00 H new ATOM 0 HB2 SER A 15 22.756 5.304 1.776 1.00 0.00 H new ATOM 0 HB3 SER A 15 23.954 5.126 0.510 1.00 0.00 H new ATOM 0 HG SER A 15 22.162 6.459 -0.159 1.00 0.00 H new ATOM 177 N THR A 16 23.596 1.894 2.447 1.00 0.00 N ATOM 178 CA THR A 16 24.628 1.163 3.173 1.00 0.00 C ATOM 179 C THR A 16 25.364 0.211 2.238 1.00 0.00 C ATOM 180 O THR A 16 26.581 0.295 2.080 1.00 0.00 O ATOM 181 CB THR A 16 24.000 0.373 4.323 1.00 0.00 C ATOM 182 OG1 THR A 16 22.844 -0.306 3.853 1.00 0.00 O ATOM 183 CG2 THR A 16 23.609 1.331 5.449 1.00 0.00 C ATOM 0 H THR A 16 22.647 1.731 2.782 1.00 0.00 H new ATOM 0 HA THR A 16 25.341 1.881 3.577 1.00 0.00 H new ATOM 0 HB THR A 16 24.720 -0.353 4.701 1.00 0.00 H new ATOM 0 HG1 THR A 16 22.807 -1.202 4.249 1.00 0.00 H new ATOM 0 HG21 THR A 16 23.162 0.767 6.268 1.00 0.00 H new ATOM 0 HG22 THR A 16 24.497 1.851 5.809 1.00 0.00 H new ATOM 0 HG23 THR A 16 22.889 2.059 5.074 1.00 0.00 H new ATOM 191 N ILE A 17 24.613 -0.691 1.620 1.00 0.00 N ATOM 192 CA ILE A 17 25.198 -1.656 0.697 1.00 0.00 C ATOM 193 C ILE A 17 25.542 -0.980 -0.629 1.00 0.00 C ATOM 194 O ILE A 17 26.350 -1.487 -1.406 1.00 0.00 O ATOM 195 CB ILE A 17 24.218 -2.814 0.464 1.00 0.00 C ATOM 196 CG1 ILE A 17 24.958 -4.003 -0.172 1.00 0.00 C ATOM 197 CG2 ILE A 17 23.086 -2.357 -0.465 1.00 0.00 C ATOM 198 CD1 ILE A 17 25.557 -4.889 0.925 1.00 0.00 C ATOM 0 H ILE A 17 23.604 -0.775 1.740 1.00 0.00 H new ATOM 0 HA ILE A 17 26.116 -2.050 1.133 1.00 0.00 H new ATOM 0 HB ILE A 17 23.797 -3.122 1.421 1.00 0.00 H new ATOM 0 HG12 ILE A 17 24.271 -4.584 -0.787 1.00 0.00 H new ATOM 0 HG13 ILE A 17 25.747 -3.641 -0.831 1.00 0.00 H new ATOM 0 HG21 ILE A 17 22.393 -3.182 -0.627 1.00 0.00 H new ATOM 0 HG22 ILE A 17 22.555 -1.522 -0.008 1.00 0.00 H new ATOM 0 HG23 ILE A 17 23.505 -2.041 -1.421 1.00 0.00 H new ATOM 0 HD11 ILE A 17 26.080 -5.730 0.469 1.00 0.00 H new ATOM 0 HD12 ILE A 17 26.259 -4.306 1.521 1.00 0.00 H new ATOM 0 HD13 ILE A 17 24.759 -5.263 1.567 1.00 0.00 H new ATOM 210 N LYS A 18 24.925 0.172 -0.875 1.00 0.00 N ATOM 211 CA LYS A 18 25.175 0.917 -2.105 1.00 0.00 C ATOM 212 C LYS A 18 24.997 0.017 -3.324 1.00 0.00 C ATOM 213 O LYS A 18 25.710 0.155 -4.318 1.00 0.00 O ATOM 214 CB LYS A 18 26.597 1.489 -2.087 1.00 0.00 C ATOM 215 CG LYS A 18 26.689 2.689 -3.040 1.00 0.00 C ATOM 216 CD LYS A 18 26.259 3.971 -2.312 1.00 0.00 C ATOM 217 CE LYS A 18 27.461 4.583 -1.586 1.00 0.00 C ATOM 218 NZ LYS A 18 26.986 5.613 -0.620 1.00 0.00 N ATOM 0 H LYS A 18 24.253 0.608 -0.244 1.00 0.00 H new ATOM 0 HA LYS A 18 24.456 1.734 -2.167 1.00 0.00 H new ATOM 0 HB2 LYS A 18 26.862 1.796 -1.075 1.00 0.00 H new ATOM 0 HB3 LYS A 18 27.311 0.721 -2.385 1.00 0.00 H new ATOM 0 HG2 LYS A 18 27.710 2.795 -3.408 1.00 0.00 H new ATOM 0 HG3 LYS A 18 26.052 2.523 -3.909 1.00 0.00 H new ATOM 0 HD2 LYS A 18 25.851 4.686 -3.026 1.00 0.00 H new ATOM 0 HD3 LYS A 18 25.467 3.746 -1.598 1.00 0.00 H new ATOM 0 HE2 LYS A 18 28.017 3.806 -1.061 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.144 5.032 -2.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 27.802 6.029 -0.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 26.474 6.359 -1.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 26.350 5.171 0.074 1.00 0.00 H new ATOM 232 N TYR A 19 24.041 -0.903 -3.240 1.00 0.00 N ATOM 233 CA TYR A 19 23.773 -1.823 -4.341 1.00 0.00 C ATOM 234 C TYR A 19 25.073 -2.274 -5.000 1.00 0.00 C ATOM 235 O TYR A 19 25.079 -2.427 -6.210 1.00 0.00 O ATOM 236 CB TYR A 19 22.878 -1.145 -5.380 1.00 0.00 C ATOM 237 CG TYR A 19 21.492 -0.968 -4.809 1.00 0.00 C ATOM 238 CD1 TYR A 19 20.504 -1.928 -5.059 1.00 0.00 C ATOM 239 CD2 TYR A 19 21.194 0.156 -4.029 1.00 0.00 C ATOM 240 CE1 TYR A 19 19.219 -1.764 -4.529 1.00 0.00 C ATOM 241 CE2 TYR A 19 19.909 0.320 -3.499 1.00 0.00 C ATOM 242 CZ TYR A 19 18.921 -0.640 -3.749 1.00 0.00 C ATOM 243 OH TYR A 19 17.654 -0.479 -3.226 1.00 0.00 O ATOM 244 OXT TYR A 19 26.044 -2.459 -4.284 1.00 0.00 O ATOM 0 H TYR A 19 23.441 -1.031 -2.425 1.00 0.00 H new ATOM 0 HA TYR A 19 23.265 -2.700 -3.939 1.00 0.00 H new ATOM 0 HB2 TYR A 19 23.295 -0.177 -5.659 1.00 0.00 H new ATOM 0 HB3 TYR A 19 22.835 -1.747 -6.288 1.00 0.00 H new ATOM 0 HD1 TYR A 19 20.733 -2.795 -5.661 1.00 0.00 H new ATOM 0 HD2 TYR A 19 21.956 0.897 -3.836 1.00 0.00 H new ATOM 0 HE1 TYR A 19 18.457 -2.505 -4.722 1.00 0.00 H new ATOM 0 HE2 TYR A 19 19.680 1.187 -2.897 1.00 0.00 H new ATOM 0 HH TYR A 19 17.617 0.353 -2.709 1.00 0.00 H new