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+ -127:sc= 0.0895 (180deg=-0.302) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -81:sc= 0.671 USER MOD Single : A 14 SER OG : rot 180:sc= -0.0672 USER MOD Single : A 15 SER OG : rot -40:sc= 0.429 USER MOD Single : A 16 THR OG1 : rot 140:sc= -0.51 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 -5.251 0.698 -0.518 1.00 0.00 N ATOM 2 CA ARG A 1 -4.868 -0.614 -1.111 1.00 0.00 C ATOM 3 C ARG A 1 -3.853 -1.302 -0.204 1.00 0.00 C ATOM 4 O ARG A 1 -3.331 -0.696 0.732 1.00 0.00 O ATOM 5 CB ARG A 1 -4.260 -0.386 -2.498 1.00 0.00 C ATOM 6 CG ARG A 1 -5.303 0.261 -3.427 1.00 0.00 C ATOM 7 CD ARG A 1 -5.452 -0.572 -4.703 1.00 0.00 C ATOM 8 NE ARG A 1 -5.938 -1.908 -4.381 1.00 0.00 N ATOM 9 CZ ARG A 1 -6.447 -2.700 -5.320 1.00 0.00 C ATOM 10 NH1 ARG A 1 -6.872 -3.893 -5.006 1.00 0.00 N ATOM 11 NH2 ARG A 1 -6.521 -2.284 -6.555 1.00 0.00 N ATOM 0 H1 ARG A 1 -6.287 0.756 -0.444 1.00 0.00 H new ATOM 0 H2 ARG A 1 -4.831 0.787 0.429 1.00 0.00 H new ATOM 0 H3 ARG A 1 -4.903 1.468 -1.125 1.00 0.00 H new ATOM 0 HA ARG A 1 -5.750 -1.247 -1.206 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -3.383 0.256 -2.419 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -3.925 -1.334 -2.918 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -6.263 0.334 -2.916 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -4.998 1.277 -3.679 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -6.144 -0.081 -5.387 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -4.492 -0.640 -5.215 1.00 0.00 H new ATOM 0 HE ARG A 1 -5.887 -2.241 -3.418 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -6.814 -4.218 -4.041 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -7.263 -4.501 -5.726 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -6.188 -1.351 -6.800 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -6.911 -2.892 -7.275 1.00 0.00 H new ATOM 27 N ALA A 2 -3.579 -2.572 -0.486 1.00 0.00 N ATOM 28 CA ALA A 2 -2.625 -3.333 0.313 1.00 0.00 C ATOM 29 C ALA A 2 -1.203 -2.921 -0.023 1.00 0.00 C ATOM 30 O ALA A 2 -0.236 -3.442 0.533 1.00 0.00 O ATOM 31 CB ALA A 2 -2.805 -4.833 0.074 1.00 0.00 C ATOM 0 H ALA A 2 -4.000 -3.092 -1.255 1.00 0.00 H new ATOM 0 HA ALA A 2 -2.813 -3.120 1.365 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.086 -5.386 0.678 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -3.816 -5.127 0.354 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -2.641 -5.056 -0.980 1.00 0.00 H new ATOM 37 N ILE A 3 -1.099 -1.982 -0.939 1.00 0.00 N ATOM 38 CA ILE A 3 0.199 -1.477 -1.374 1.00 0.00 C ATOM 39 C ILE A 3 0.719 -0.442 -0.390 1.00 0.00 C ATOM 40 O ILE A 3 1.732 0.216 -0.627 1.00 0.00 O ATOM 41 CB ILE A 3 0.088 -0.865 -2.777 1.00 0.00 C ATOM 42 CG1 ILE A 3 -0.494 -1.906 -3.751 1.00 0.00 C ATOM 43 CG2 ILE A 3 1.473 -0.413 -3.262 1.00 0.00 C ATOM 44 CD1 ILE A 3 0.612 -2.838 -4.261 1.00 0.00 C ATOM 0 H ILE A 3 -1.897 -1.547 -1.402 1.00 0.00 H new ATOM 0 HA ILE A 3 0.902 -2.309 -1.410 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.573 0.001 -2.739 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.267 -2.489 -3.251 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.969 -1.401 -4.592 1.00 0.00 H new ATOM 0 HG21 ILE A 3 1.386 0.020 -4.258 1.00 0.00 H new ATOM 0 HG22 ILE A 3 1.873 0.333 -2.576 1.00 0.00 H new ATOM 0 HG23 ILE A 3 2.144 -1.271 -3.297 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.184 -3.568 -4.948 1.00 0.00 H new ATOM 0 HD12 ILE A 3 1.371 -2.252 -4.780 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.068 -3.357 -3.418 1.00 0.00 H new ATOM 56 N GLY A 4 0.013 -0.315 0.716 1.00 0.00 N ATOM 57 CA GLY A 4 0.390 0.635 1.755 1.00 0.00 C ATOM 58 C GLY A 4 1.678 0.201 2.446 1.00 0.00 C ATOM 59 O GLY A 4 1.662 -0.660 3.326 1.00 0.00 O ATOM 0 H GLY A 4 -0.826 -0.856 0.923 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.522 1.625 1.318 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.412 0.715 2.489 1.00 0.00 H new ATOM 63 N GLY A 5 2.793 0.801 2.041 1.00 0.00 N ATOM 64 CA GLY A 5 4.085 0.466 2.629 1.00 0.00 C ATOM 65 C GLY A 5 5.087 1.598 2.430 1.00 0.00 C ATOM 66 O GLY A 5 5.374 2.356 3.357 1.00 0.00 O ATOM 0 H GLY A 5 2.828 1.516 1.314 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.963 0.267 3.694 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.469 -0.448 2.176 1.00 0.00 H new ATOM 70 N GLY A 6 5.619 1.705 1.216 1.00 0.00 N ATOM 71 CA GLY A 6 6.593 2.747 0.907 1.00 0.00 C ATOM 72 C GLY A 6 8.012 2.251 1.161 1.00 0.00 C ATOM 73 O GLY A 6 8.414 2.049 2.306 1.00 0.00 O ATOM 0 H GLY A 6 5.394 1.088 0.435 1.00 0.00 H new ATOM 0 HA2 GLY A 6 6.490 3.051 -0.135 1.00 0.00 H new ATOM 0 HA3 GLY A 6 6.396 3.628 1.517 1.00 0.00 H new ATOM 77 N LEU A 7 8.766 2.055 0.085 1.00 0.00 N ATOM 78 CA LEU A 7 10.139 1.578 0.205 1.00 0.00 C ATOM 79 C LEU A 7 10.997 2.598 0.950 1.00 0.00 C ATOM 80 O LEU A 7 12.136 2.311 1.320 1.00 0.00 O ATOM 81 CB LEU A 7 10.730 1.330 -1.188 1.00 0.00 C ATOM 82 CG LEU A 7 10.206 0.002 -1.755 1.00 0.00 C ATOM 83 CD1 LEU A 7 10.813 -1.179 -0.985 1.00 0.00 C ATOM 84 CD2 LEU A 7 8.679 -0.040 -1.636 1.00 0.00 C ATOM 0 H LEU A 7 8.453 2.217 -0.872 1.00 0.00 H new ATOM 0 HA LEU A 7 10.132 0.645 0.768 1.00 0.00 H new ATOM 0 HB2 LEU A 7 10.464 2.150 -1.856 1.00 0.00 H new ATOM 0 HB3 LEU A 7 11.818 1.306 -1.131 1.00 0.00 H new ATOM 0 HG LEU A 7 10.494 -0.073 -2.804 1.00 0.00 H new ATOM 0 HD11 LEU A 7 10.434 -2.115 -1.396 1.00 0.00 H new ATOM 0 HD12 LEU A 7 11.899 -1.155 -1.079 1.00 0.00 H new ATOM 0 HD13 LEU A 7 10.538 -1.107 0.067 1.00 0.00 H new ATOM 0 HD21 LEU A 7 8.308 -0.983 -2.039 1.00 0.00 H new ATOM 0 HD22 LEU A 7 8.393 0.044 -0.587 1.00 0.00 H new ATOM 0 HD23 LEU A 7 8.247 0.789 -2.197 1.00 0.00 H new ATOM 96 N SER A 8 10.446 3.789 1.165 1.00 0.00 N ATOM 97 CA SER A 8 11.174 4.843 1.865 1.00 0.00 C ATOM 98 C SER A 8 10.940 4.757 3.370 1.00 0.00 C ATOM 99 O SER A 8 11.643 5.397 4.153 1.00 0.00 O ATOM 100 CB SER A 8 10.726 6.213 1.356 1.00 0.00 C ATOM 101 OG SER A 8 10.738 6.213 -0.066 1.00 0.00 O ATOM 0 H SER A 8 9.505 4.048 0.867 1.00 0.00 H new ATOM 0 HA SER A 8 12.238 4.710 1.669 1.00 0.00 H new ATOM 0 HB2 SER A 8 9.725 6.440 1.723 1.00 0.00 H new ATOM 0 HB3 SER A 8 11.389 6.990 1.737 1.00 0.00 H new ATOM 0 HG SER A 8 10.450 7.090 -0.396 1.00 0.00 H new ATOM 107 N SER A 9 9.956 3.960 3.770 1.00 0.00 N ATOM 108 CA SER A 9 9.649 3.796 5.186 1.00 0.00 C ATOM 109 C SER A 9 10.622 2.813 5.816 1.00 0.00 C ATOM 110 O SER A 9 10.861 2.839 7.023 1.00 0.00 O ATOM 111 CB SER A 9 8.224 3.273 5.357 1.00 0.00 C ATOM 112 OG SER A 9 8.075 2.066 4.623 1.00 0.00 O ATOM 0 H SER A 9 9.362 3.421 3.140 1.00 0.00 H new ATOM 0 HA SER A 9 9.740 4.765 5.677 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.013 3.099 6.412 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.507 4.016 5.007 1.00 0.00 H new ATOM 0 HG SER A 9 7.916 2.275 3.679 1.00 0.00 H new ATOM 118 N VAL A 10 11.175 1.945 4.982 1.00 0.00 N ATOM 119 CA VAL A 10 12.120 0.945 5.448 1.00 0.00 C ATOM 120 C VAL A 10 13.218 1.589 6.291 1.00 0.00 C ATOM 121 O VAL A 10 13.879 2.531 5.854 1.00 0.00 O ATOM 122 CB VAL A 10 12.730 0.222 4.242 1.00 0.00 C ATOM 123 CG1 VAL A 10 13.879 1.048 3.657 1.00 0.00 C ATOM 124 CG2 VAL A 10 13.254 -1.141 4.684 1.00 0.00 C ATOM 0 H VAL A 10 10.985 1.914 3.980 1.00 0.00 H new ATOM 0 HA VAL A 10 11.594 0.225 6.075 1.00 0.00 H new ATOM 0 HB VAL A 10 11.964 0.092 3.477 1.00 0.00 H new ATOM 0 HG11 VAL A 10 14.304 0.524 2.801 1.00 0.00 H new ATOM 0 HG12 VAL A 10 13.503 2.020 3.338 1.00 0.00 H new ATOM 0 HG13 VAL A 10 14.649 1.189 4.416 1.00 0.00 H new ATOM 0 HG21 VAL A 10 13.689 -1.658 3.829 1.00 0.00 H new ATOM 0 HG22 VAL A 10 14.016 -1.006 5.452 1.00 0.00 H new ATOM 0 HG23 VAL A 10 12.433 -1.733 5.087 1.00 0.00 H new ATOM 134 N GLY A 11 13.405 1.074 7.503 1.00 0.00 N ATOM 135 CA GLY A 11 14.425 1.605 8.402 1.00 0.00 C ATOM 136 C GLY A 11 15.716 0.801 8.295 1.00 0.00 C ATOM 137 O GLY A 11 16.777 1.252 8.727 1.00 0.00 O ATOM 0 H GLY A 11 12.868 0.295 7.883 1.00 0.00 H new ATOM 0 HA2 GLY A 11 14.621 2.649 8.160 1.00 0.00 H new ATOM 0 HA3 GLY A 11 14.060 1.579 9.429 1.00 0.00 H new ATOM 141 N GLY A 12 15.619 -0.391 7.716 1.00 0.00 N ATOM 142 CA GLY A 12 16.786 -1.250 7.558 1.00 0.00 C ATOM 143 C GLY A 12 17.983 -0.454 7.050 1.00 0.00 C ATOM 144 O GLY A 12 18.936 -0.209 7.790 1.00 0.00 O ATOM 0 H GLY A 12 14.751 -0.782 7.351 1.00 0.00 H new ATOM 0 HA2 GLY A 12 17.032 -1.715 8.513 1.00 0.00 H new ATOM 0 HA3 GLY A 12 16.558 -2.056 6.860 1.00 0.00 H new ATOM 148 N GLY A 13 17.927 -0.054 5.784 1.00 0.00 N ATOM 149 CA GLY A 13 19.013 0.714 5.186 1.00 0.00 C ATOM 150 C GLY A 13 18.970 0.621 3.665 1.00 0.00 C ATOM 151 O GLY A 13 18.971 -0.473 3.100 1.00 0.00 O ATOM 0 H GLY A 13 17.147 -0.247 5.156 1.00 0.00 H new ATOM 0 HA2 GLY A 13 18.938 1.757 5.493 1.00 0.00 H new ATOM 0 HA3 GLY A 13 19.971 0.342 5.550 1.00 0.00 H new ATOM 155 N SER A 14 18.930 1.776 3.006 1.00 0.00 N ATOM 156 CA SER A 14 18.884 1.814 1.547 1.00 0.00 C ATOM 157 C SER A 14 20.288 1.922 0.966 1.00 0.00 C ATOM 158 O SER A 14 20.768 1.006 0.299 1.00 0.00 O ATOM 159 CB SER A 14 18.045 3.005 1.084 1.00 0.00 C ATOM 160 OG SER A 14 18.540 4.192 1.690 1.00 0.00 O ATOM 0 H SER A 14 18.928 2.692 3.455 1.00 0.00 H new ATOM 0 HA SER A 14 18.430 0.888 1.193 1.00 0.00 H new ATOM 0 HB2 SER A 14 18.086 3.093 -0.002 1.00 0.00 H new ATOM 0 HB3 SER A 14 16.999 2.854 1.353 1.00 0.00 H new ATOM 0 HG SER A 14 18.005 4.958 1.394 1.00 0.00 H new ATOM 166 N SER A 15 20.939 3.049 1.222 1.00 0.00 N ATOM 167 CA SER A 15 22.290 3.276 0.718 1.00 0.00 C ATOM 168 C SER A 15 23.311 2.562 1.585 1.00 0.00 C ATOM 169 O SER A 15 24.518 2.669 1.370 1.00 0.00 O ATOM 170 CB SER A 15 22.597 4.772 0.673 1.00 0.00 C ATOM 171 OG SER A 15 23.814 4.980 -0.032 1.00 0.00 O ATOM 0 H SER A 15 20.557 3.818 1.773 1.00 0.00 H new ATOM 0 HA SER A 15 22.349 2.873 -0.293 1.00 0.00 H new ATOM 0 HB2 SER A 15 21.784 5.307 0.184 1.00 0.00 H new ATOM 0 HB3 SER A 15 22.677 5.169 1.685 1.00 0.00 H new ATOM 0 HG SER A 15 24.459 4.285 0.217 1.00 0.00 H new ATOM 177 N THR A 16 22.807 1.838 2.562 1.00 0.00 N ATOM 178 CA THR A 16 23.664 1.094 3.479 1.00 0.00 C ATOM 179 C THR A 16 24.257 -0.128 2.786 1.00 0.00 C ATOM 180 O THR A 16 25.322 -0.614 3.168 1.00 0.00 O ATOM 181 CB THR A 16 22.860 0.648 4.701 1.00 0.00 C ATOM 182 OG1 THR A 16 21.843 -0.255 4.292 1.00 0.00 O ATOM 183 CG2 THR A 16 22.226 1.869 5.370 1.00 0.00 C ATOM 0 H THR A 16 21.808 1.745 2.747 1.00 0.00 H new ATOM 0 HA THR A 16 24.476 1.748 3.797 1.00 0.00 H new ATOM 0 HB THR A 16 23.521 0.152 5.411 1.00 0.00 H new ATOM 0 HG1 THR A 16 21.766 -0.980 4.947 1.00 0.00 H new ATOM 0 HG21 THR A 16 21.653 1.550 6.241 1.00 0.00 H new ATOM 0 HG22 THR A 16 23.009 2.560 5.684 1.00 0.00 H new ATOM 0 HG23 THR A 16 21.564 2.368 4.663 1.00 0.00 H new ATOM 191 N ILE A 17 23.562 -0.619 1.765 1.00 0.00 N ATOM 192 CA ILE A 17 24.031 -1.786 1.025 1.00 0.00 C ATOM 193 C ILE A 17 25.015 -1.368 -0.064 1.00 0.00 C ATOM 194 O ILE A 17 25.922 -2.122 -0.417 1.00 0.00 O ATOM 195 CB ILE A 17 22.840 -2.516 0.393 1.00 0.00 C ATOM 196 CG1 ILE A 17 23.290 -3.891 -0.127 1.00 0.00 C ATOM 197 CG2 ILE A 17 22.290 -1.684 -0.770 1.00 0.00 C ATOM 198 CD1 ILE A 17 23.241 -4.919 1.008 1.00 0.00 C ATOM 0 H ILE A 17 22.679 -0.231 1.433 1.00 0.00 H new ATOM 0 HA ILE A 17 24.539 -2.456 1.719 1.00 0.00 H new ATOM 0 HB ILE A 17 22.062 -2.653 1.144 1.00 0.00 H new ATOM 0 HG12 ILE A 17 22.644 -4.209 -0.946 1.00 0.00 H new ATOM 0 HG13 ILE A 17 24.302 -3.825 -0.526 1.00 0.00 H new ATOM 0 HG21 ILE A 17 21.443 -2.202 -1.220 1.00 0.00 H new ATOM 0 HG22 ILE A 17 21.965 -0.712 -0.400 1.00 0.00 H new ATOM 0 HG23 ILE A 17 23.070 -1.545 -1.519 1.00 0.00 H new ATOM 0 HD11 ILE A 17 23.561 -5.891 0.633 1.00 0.00 H new ATOM 0 HD12 ILE A 17 23.905 -4.604 1.813 1.00 0.00 H new ATOM 0 HD13 ILE A 17 22.222 -4.994 1.387 1.00 0.00 H new ATOM 210 N LYS A 18 24.827 -0.165 -0.594 1.00 0.00 N ATOM 211 CA LYS A 18 25.703 0.340 -1.644 1.00 0.00 C ATOM 212 C LYS A 18 25.816 -0.675 -2.777 1.00 0.00 C ATOM 213 O LYS A 18 26.694 -1.537 -2.765 1.00 0.00 O ATOM 214 CB LYS A 18 27.095 0.629 -1.074 1.00 0.00 C ATOM 215 CG LYS A 18 27.904 1.463 -2.077 1.00 0.00 C ATOM 216 CD LYS A 18 27.624 2.958 -1.863 1.00 0.00 C ATOM 217 CE LYS A 18 28.565 3.514 -0.790 1.00 0.00 C ATOM 218 NZ LYS A 18 28.341 4.980 -0.645 1.00 0.00 N ATOM 0 H LYS A 18 24.082 0.474 -0.317 1.00 0.00 H new ATOM 0 HA LYS A 18 25.275 1.263 -2.036 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.007 1.165 -0.129 1.00 0.00 H new ATOM 0 HB3 LYS A 18 27.613 -0.306 -0.863 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.968 1.263 -1.954 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.641 1.177 -3.096 1.00 0.00 H new ATOM 0 HD2 LYS A 18 27.763 3.501 -2.798 1.00 0.00 H new ATOM 0 HD3 LYS A 18 26.587 3.103 -1.561 1.00 0.00 H new ATOM 0 HE2 LYS A 18 28.387 3.012 0.161 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.602 3.319 -1.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 28.980 5.358 0.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.532 5.452 -1.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 27.355 5.154 -0.365 1.00 0.00 H new ATOM 232 N TYR A 19 24.918 -0.568 -3.751 1.00 0.00 N ATOM 233 CA TYR A 19 24.921 -1.483 -4.889 1.00 0.00 C ATOM 234 C TYR A 19 26.349 -1.775 -5.342 1.00 0.00 C ATOM 235 O TYR A 19 26.760 -2.919 -5.237 1.00 0.00 O ATOM 236 CB TYR A 19 24.129 -0.876 -6.050 1.00 0.00 C ATOM 237 CG TYR A 19 22.911 -0.162 -5.514 1.00 0.00 C ATOM 238 CD1 TYR A 19 21.674 -0.816 -5.478 1.00 0.00 C ATOM 239 CD2 TYR A 19 23.020 1.156 -5.053 1.00 0.00 C ATOM 240 CE1 TYR A 19 20.545 -0.152 -4.982 1.00 0.00 C ATOM 241 CE2 TYR A 19 21.891 1.820 -4.557 1.00 0.00 C ATOM 242 CZ TYR A 19 20.654 1.166 -4.522 1.00 0.00 C ATOM 243 OH TYR A 19 19.542 1.820 -4.033 1.00 0.00 O ATOM 244 OXT TYR A 19 27.008 -0.851 -5.788 1.00 0.00 O ATOM 0 H TYR A 19 24.183 0.138 -3.776 1.00 0.00 H new ATOM 0 HA TYR A 19 24.453 -2.418 -4.579 1.00 0.00 H new ATOM 0 HB2 TYR A 19 24.756 -0.179 -6.606 1.00 0.00 H new ATOM 0 HB3 TYR A 19 23.827 -1.659 -6.746 1.00 0.00 H new ATOM 0 HD1 TYR A 19 21.590 -1.833 -5.833 1.00 0.00 H new ATOM 0 HD2 TYR A 19 23.975 1.660 -5.080 1.00 0.00 H new ATOM 0 HE1 TYR A 19 19.590 -0.656 -4.954 1.00 0.00 H new ATOM 0 HE2 TYR A 19 21.975 2.836 -4.202 1.00 0.00 H new ATOM 0 HH TYR A 19 19.791 2.726 -3.755 1.00 0.00 H new TER 254 TYR A 19