USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 134 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 8 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 168:sc= 0.326 (180deg=0.13) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 17.137 13.356 18.661 1.00 0.00 N ATOM 2 CA GLY A 1 16.131 12.490 18.081 1.00 0.00 C ATOM 3 C GLY A 1 16.419 12.048 16.653 1.00 0.00 C ATOM 4 O GLY A 1 16.524 10.853 16.388 1.00 0.00 O ATOM 0 H3 GLY A 1 16.861 13.607 19.632 1.00 0.00 H new ATOM 0 HA2 GLY A 1 16.029 11.604 18.708 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.171 13.007 18.100 1.00 0.00 H new ATOM 8 N GLY A 2 16.502 13.031 15.754 1.00 0.00 N ATOM 9 CA GLY A 2 16.892 12.848 14.370 1.00 0.00 C ATOM 10 C GLY A 2 16.929 14.198 13.668 1.00 0.00 C ATOM 11 O GLY A 2 17.514 15.140 14.199 1.00 0.00 O ATOM 0 H GLY A 2 16.292 14.002 15.984 1.00 0.00 H new ATOM 0 HA2 GLY A 2 17.871 12.372 14.317 1.00 0.00 H new ATOM 0 HA3 GLY A 2 16.188 12.185 13.868 1.00 0.00 H new ATOM 15 N VAL A 3 16.280 14.297 12.506 1.00 0.00 N ATOM 16 CA VAL A 3 15.853 15.532 11.880 1.00 0.00 C ATOM 17 C VAL A 3 14.880 16.240 12.813 1.00 0.00 C ATOM 18 O VAL A 3 14.106 15.587 13.510 1.00 0.00 O ATOM 19 CB VAL A 3 15.213 15.276 10.519 1.00 0.00 C ATOM 20 CG1 VAL A 3 14.612 16.492 9.821 1.00 0.00 C ATOM 21 CG2 VAL A 3 16.245 14.644 9.589 1.00 0.00 C ATOM 0 H VAL A 3 16.030 13.475 11.957 1.00 0.00 H new ATOM 0 HA VAL A 3 16.723 16.165 11.706 1.00 0.00 H new ATOM 0 HB VAL A 3 14.372 14.616 10.729 1.00 0.00 H new ATOM 0 HG11 VAL A 3 14.187 16.189 8.864 1.00 0.00 H new ATOM 0 HG12 VAL A 3 13.829 16.920 10.447 1.00 0.00 H new ATOM 0 HG13 VAL A 3 15.390 17.237 9.653 1.00 0.00 H new ATOM 0 HG21 VAL A 3 15.792 14.459 8.615 1.00 0.00 H new ATOM 0 HG22 VAL A 3 17.092 15.320 9.473 1.00 0.00 H new ATOM 0 HG23 VAL A 3 16.589 13.701 10.014 1.00 0.00 H new ATOM 31 N GLY A 4 14.914 17.574 12.864 1.00 0.00 N ATOM 32 CA GLY A 4 14.061 18.355 13.737 1.00 0.00 C ATOM 33 C GLY A 4 14.440 19.825 13.851 1.00 0.00 C ATOM 34 O GLY A 4 15.308 20.291 13.117 1.00 0.00 O ATOM 0 H GLY A 4 15.542 18.139 12.292 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.035 18.286 13.376 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.080 17.911 14.732 1.00 0.00 H new ATOM 38 N LYS A 5 13.798 20.512 14.798 1.00 0.00 N ATOM 39 CA LYS A 5 13.869 21.927 15.101 1.00 0.00 C ATOM 40 C LYS A 5 14.743 22.280 16.297 1.00 0.00 C ATOM 41 O LYS A 5 15.839 22.802 16.105 1.00 0.00 O ATOM 42 CB LYS A 5 12.473 22.526 15.249 1.00 0.00 C ATOM 43 CG LYS A 5 11.602 22.273 14.022 1.00 0.00 C ATOM 44 CD LYS A 5 10.119 22.432 14.347 1.00 0.00 C ATOM 45 CE LYS A 5 9.210 21.638 13.413 1.00 0.00 C ATOM 46 NZ LYS A 5 9.496 20.195 13.422 1.00 0.00 N1+ ATOM 0 H LYS A 5 13.154 20.036 15.429 1.00 0.00 H new ATOM 0 HA LYS A 5 14.366 22.377 14.242 1.00 0.00 H new ATOM 0 HB2 LYS A 5 11.989 22.102 16.129 1.00 0.00 H new ATOM 0 HB3 LYS A 5 12.557 23.600 15.418 1.00 0.00 H new ATOM 0 HG2 LYS A 5 11.878 22.968 13.229 1.00 0.00 H new ATOM 0 HG3 LYS A 5 11.787 21.268 13.644 1.00 0.00 H new ATOM 0 HD2 LYS A 5 9.942 22.112 15.374 1.00 0.00 H new ATOM 0 HD3 LYS A 5 9.853 23.488 14.292 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.171 21.799 13.702 1.00 0.00 H new ATOM 0 HE3 LYS A 5 9.320 22.018 12.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.730 19.686 12.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 10.396 20.016 12.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 9.564 19.861 14.404 1.00 0.00 H new ATOM 60 N ILE A 6 14.308 21.977 17.522 1.00 0.00 N ATOM 61 CA ILE A 6 15.046 22.192 18.750 1.00 0.00 C ATOM 62 C ILE A 6 16.002 21.044 19.041 1.00 0.00 C ATOM 63 O ILE A 6 15.767 19.917 18.610 1.00 0.00 O ATOM 64 CB ILE A 6 14.141 22.564 19.922 1.00 0.00 C ATOM 65 CG1 ILE A 6 13.289 21.398 20.417 1.00 0.00 C ATOM 66 CG2 ILE A 6 13.292 23.775 19.547 1.00 0.00 C ATOM 67 CD1 ILE A 6 12.561 21.628 21.738 1.00 0.00 C ATOM 0 H ILE A 6 13.392 21.558 17.683 1.00 0.00 H new ATOM 0 HA ILE A 6 15.677 23.069 18.602 1.00 0.00 H new ATOM 0 HB ILE A 6 14.780 22.826 20.766 1.00 0.00 H new ATOM 0 HG12 ILE A 6 12.550 21.161 19.652 1.00 0.00 H new ATOM 0 HG13 ILE A 6 13.930 20.523 20.523 1.00 0.00 H new ATOM 0 HG21 ILE A 6 12.646 24.040 20.384 1.00 0.00 H new ATOM 0 HG22 ILE A 6 13.943 24.617 19.310 1.00 0.00 H new ATOM 0 HG23 ILE A 6 12.679 23.535 18.678 1.00 0.00 H new ATOM 0 HD11 ILE A 6 11.986 20.739 21.996 1.00 0.00 H new ATOM 0 HD12 ILE A 6 13.289 21.831 22.524 1.00 0.00 H new ATOM 0 HD13 ILE A 6 11.887 22.479 21.639 1.00 0.00 H new ATOM 79 N ILE A 7 17.137 21.375 19.659 1.00 0.00 N ATOM 80 CA ILE A 7 18.331 20.554 19.670 1.00 0.00 C ATOM 81 C ILE A 7 18.219 19.330 20.568 1.00 0.00 C ATOM 82 O ILE A 7 17.531 19.353 21.587 1.00 0.00 O ATOM 83 CB ILE A 7 19.556 21.395 20.018 1.00 0.00 C ATOM 84 CG1 ILE A 7 20.860 20.949 19.363 1.00 0.00 C ATOM 85 CG2 ILE A 7 19.734 21.557 21.525 1.00 0.00 C ATOM 86 CD1 ILE A 7 20.864 21.222 17.861 1.00 0.00 C ATOM 0 H ILE A 7 17.246 22.247 20.177 1.00 0.00 H new ATOM 0 HA ILE A 7 18.449 20.163 18.659 1.00 0.00 H new ATOM 0 HB ILE A 7 19.333 22.369 19.582 1.00 0.00 H new ATOM 0 HG12 ILE A 7 21.697 21.469 19.829 1.00 0.00 H new ATOM 0 HG13 ILE A 7 21.009 19.884 19.539 1.00 0.00 H new ATOM 0 HG21 ILE A 7 20.618 22.163 21.724 1.00 0.00 H new ATOM 0 HG22 ILE A 7 18.856 22.048 21.944 1.00 0.00 H new ATOM 0 HG23 ILE A 7 19.855 20.576 21.985 1.00 0.00 H new ATOM 0 HD11 ILE A 7 21.810 20.890 17.433 1.00 0.00 H new ATOM 0 HD12 ILE A 7 20.043 20.681 17.391 1.00 0.00 H new ATOM 0 HD13 ILE A 7 20.742 22.291 17.685 1.00 0.00 H new ATOM 98 N GLU A 8 18.918 18.241 20.238 1.00 0.00 N ATOM 99 CA GLU A 8 18.884 16.965 20.923 1.00 0.00 C ATOM 100 C GLU A 8 20.189 16.665 21.647 1.00 0.00 C ATOM 101 O GLU A 8 20.237 15.695 22.401 1.00 0.00 O ATOM 102 CB GLU A 8 18.357 15.895 19.971 1.00 0.00 C ATOM 103 CG GLU A 8 18.295 14.497 20.581 1.00 0.00 C ATOM 104 CD GLU A 8 17.223 13.606 19.970 1.00 0.00 C ATOM 105 OE1 GLU A 8 16.455 13.092 20.811 1.00 0.00 O ATOM 0 H GLU A 8 19.555 18.235 19.441 1.00 0.00 H new ATOM 0 HA GLU A 8 18.172 16.988 21.748 1.00 0.00 H new ATOM 0 HB2 GLU A 8 17.359 16.179 19.638 1.00 0.00 H new ATOM 0 HB3 GLU A 8 18.992 15.866 19.086 1.00 0.00 H new ATOM 0 HG2 GLU A 8 19.266 14.016 20.462 1.00 0.00 H new ATOM 0 HG3 GLU A 8 18.113 14.586 21.652 1.00 0.00 H new ATOM 112 N TYR A 9 21.197 17.534 21.549 1.00 0.00 N ATOM 113 CA TYR A 9 22.560 17.256 21.955 1.00 0.00 C ATOM 114 C TYR A 9 22.689 16.736 23.379 1.00 0.00 C ATOM 115 O TYR A 9 23.258 15.666 23.587 1.00 0.00 O ATOM 116 CB TYR A 9 23.352 18.542 21.733 1.00 0.00 C ATOM 117 CG TYR A 9 24.849 18.354 21.795 1.00 0.00 C ATOM 118 CD1 TYR A 9 25.505 17.766 20.707 1.00 0.00 C ATOM 119 CD2 TYR A 9 25.569 18.767 22.922 1.00 0.00 C ATOM 120 CE1 TYR A 9 26.894 17.597 20.746 1.00 0.00 C ATOM 121 CE2 TYR A 9 26.962 18.629 22.953 1.00 0.00 C ATOM 122 CZ TYR A 9 27.633 18.055 21.855 1.00 0.00 C ATOM 123 OH TYR A 9 28.996 18.000 21.813 1.00 0.00 O ATOM 0 H TYR A 9 21.075 18.475 21.173 1.00 0.00 H new ATOM 0 HA TYR A 9 22.958 16.439 21.353 1.00 0.00 H new ATOM 0 HB2 TYR A 9 23.087 18.957 20.761 1.00 0.00 H new ATOM 0 HB3 TYR A 9 23.056 19.274 22.484 1.00 0.00 H new ATOM 0 HD1 TYR A 9 24.943 17.445 19.843 1.00 0.00 H new ATOM 0 HD2 TYR A 9 25.050 19.192 23.768 1.00 0.00 H new ATOM 0 HE1 TYR A 9 27.401 17.114 19.924 1.00 0.00 H new ATOM 0 HE2 TYR A 9 27.520 18.961 23.816 1.00 0.00 H new ATOM 0 HH TYR A 9 29.364 18.352 22.650 1.00 0.00 H new ATOM 133 N PHE A 10 22.124 17.469 24.341 1.00 0.00 N ATOM 134 CA PHE A 10 22.172 17.176 25.759 1.00 0.00 C ATOM 135 C PHE A 10 21.242 16.064 26.223 1.00 0.00 C ATOM 136 O PHE A 10 21.365 15.668 27.380 1.00 0.00 O ATOM 137 CB PHE A 10 21.878 18.440 26.561 1.00 0.00 C ATOM 138 CG PHE A 10 20.469 18.980 26.513 1.00 0.00 C ATOM 139 CD1 PHE A 10 19.900 19.451 25.324 1.00 0.00 C ATOM 140 CD2 PHE A 10 19.729 19.043 27.700 1.00 0.00 C ATOM 141 CE1 PHE A 10 18.580 19.919 25.312 1.00 0.00 C ATOM 142 CE2 PHE A 10 18.411 19.514 27.703 1.00 0.00 C ATOM 143 CZ PHE A 10 17.835 19.932 26.497 1.00 0.00 C ATOM 0 H PHE A 10 21.599 18.319 24.134 1.00 0.00 H new ATOM 0 HA PHE A 10 23.184 16.813 25.938 1.00 0.00 H new ATOM 0 HB2 PHE A 10 22.128 18.244 27.604 1.00 0.00 H new ATOM 0 HB3 PHE A 10 22.551 19.224 26.214 1.00 0.00 H new ATOM 0 HD1 PHE A 10 20.481 19.454 24.413 1.00 0.00 H new ATOM 0 HD2 PHE A 10 20.182 18.723 28.627 1.00 0.00 H new ATOM 0 HE1 PHE A 10 18.138 20.269 24.391 1.00 0.00 H new ATOM 0 HE2 PHE A 10 17.846 19.554 28.623 1.00 0.00 H new ATOM 0 HZ PHE A 10 16.808 20.267 26.481 1.00 0.00 H new ATOM 153 N ILE A 11 20.378 15.493 25.380 1.00 0.00 N ATOM 154 CA ILE A 11 19.397 14.476 25.704 1.00 0.00 C ATOM 155 C ILE A 11 19.486 13.209 24.867 1.00 0.00 C ATOM 156 O ILE A 11 18.982 12.180 25.313 1.00 0.00 O ATOM 157 CB ILE A 11 17.971 15.013 25.787 1.00 0.00 C ATOM 158 CG1 ILE A 11 17.435 15.557 24.466 1.00 0.00 C ATOM 159 CG2 ILE A 11 17.842 16.042 26.906 1.00 0.00 C ATOM 160 CD1 ILE A 11 15.947 15.890 24.399 1.00 0.00 C ATOM 0 H ILE A 11 20.350 15.751 24.393 1.00 0.00 H new ATOM 0 HA ILE A 11 19.676 14.167 26.711 1.00 0.00 H new ATOM 0 HB ILE A 11 17.341 14.155 26.023 1.00 0.00 H new ATOM 0 HG12 ILE A 11 17.994 16.460 24.221 1.00 0.00 H new ATOM 0 HG13 ILE A 11 17.653 14.826 23.687 1.00 0.00 H new ATOM 0 HG21 ILE A 11 16.817 16.410 26.945 1.00 0.00 H new ATOM 0 HG22 ILE A 11 18.098 15.578 27.858 1.00 0.00 H new ATOM 0 HG23 ILE A 11 18.519 16.874 26.715 1.00 0.00 H new ATOM 0 HD11 ILE A 11 15.703 16.266 23.405 1.00 0.00 H new ATOM 0 HD12 ILE A 11 15.364 14.992 24.601 1.00 0.00 H new ATOM 0 HD13 ILE A 11 15.711 16.651 25.143 1.00 0.00 H new ATOM 172 N GLY A 12 20.193 13.213 23.734 1.00 0.00 N ATOM 173 CA GLY A 12 20.443 12.077 22.870 1.00 0.00 C ATOM 174 C GLY A 12 21.897 11.731 22.580 1.00 0.00 C ATOM 175 O GLY A 12 22.172 11.085 21.572 1.00 0.00 O ATOM 0 H GLY A 12 20.629 14.065 23.382 1.00 0.00 H new ATOM 0 HA2 GLY A 12 19.970 11.202 23.316 1.00 0.00 H new ATOM 0 HA3 GLY A 12 19.943 12.259 21.919 1.00 0.00 H new ATOM 179 N GLY A 13 22.844 12.200 23.396 1.00 0.00 N ATOM 180 CA GLY A 13 24.259 11.936 23.233 1.00 0.00 C ATOM 181 C GLY A 13 24.952 12.764 22.161 1.00 0.00 C ATOM 182 O GLY A 13 25.986 13.374 22.422 1.00 0.00 O ATOM 0 H GLY A 13 22.634 12.786 24.204 1.00 0.00 H new ATOM 0 HA2 GLY A 13 24.758 12.113 24.186 1.00 0.00 H new ATOM 0 HA3 GLY A 13 24.391 10.880 22.996 1.00 0.00 H new ATOM 186 N GLY A 14 24.446 12.744 20.925 1.00 0.00 N ATOM 187 CA GLY A 14 24.945 13.403 19.735 1.00 0.00 C ATOM 188 C GLY A 14 24.219 12.975 18.467 1.00 0.00 C ATOM 189 O GLY A 14 24.736 12.147 17.721 1.00 0.00 O ATOM 0 H GLY A 14 23.598 12.214 20.723 1.00 0.00 H new ATOM 0 HA2 GLY A 14 24.847 14.482 19.856 1.00 0.00 H new ATOM 0 HA3 GLY A 14 26.008 13.190 19.627 1.00 0.00 H new ATOM 193 N VAL A 15 22.985 13.434 18.247 1.00 0.00 N ATOM 194 CA VAL A 15 22.127 12.960 17.180 1.00 0.00 C ATOM 195 C VAL A 15 21.697 14.093 16.260 1.00 0.00 C ATOM 196 O VAL A 15 21.934 14.007 15.057 1.00 0.00 O ATOM 197 CB VAL A 15 20.906 12.212 17.708 1.00 0.00 C ATOM 198 CG1 VAL A 15 19.922 11.874 16.592 1.00 0.00 C ATOM 199 CG2 VAL A 15 21.287 10.918 18.423 1.00 0.00 C ATOM 0 H VAL A 15 22.554 14.159 18.821 1.00 0.00 H new ATOM 0 HA VAL A 15 22.722 12.254 16.600 1.00 0.00 H new ATOM 0 HB VAL A 15 20.433 12.889 18.420 1.00 0.00 H new ATOM 0 HG11 VAL A 15 19.067 11.342 17.009 1.00 0.00 H new ATOM 0 HG12 VAL A 15 19.580 12.794 16.117 1.00 0.00 H new ATOM 0 HG13 VAL A 15 20.415 11.244 15.851 1.00 0.00 H new ATOM 0 HG21 VAL A 15 20.385 10.421 18.781 1.00 0.00 H new ATOM 0 HG22 VAL A 15 21.813 10.261 17.730 1.00 0.00 H new ATOM 0 HG23 VAL A 15 21.935 11.147 19.269 1.00 0.00 H new ATOM 209 N GLY A 16 21.166 15.194 16.799 1.00 0.00 N ATOM 210 CA GLY A 16 20.827 16.373 16.030 1.00 0.00 C ATOM 211 C GLY A 16 19.755 17.217 16.705 1.00 0.00 C ATOM 212 O GLY A 16 20.042 18.015 17.595 1.00 0.00 O ATOM 0 H GLY A 16 20.961 15.283 17.794 1.00 0.00 H new ATOM 0 HA2 GLY A 16 21.722 16.977 15.883 1.00 0.00 H new ATOM 0 HA3 GLY A 16 20.480 16.072 15.042 1.00 0.00 H new ATOM 216 N ARG A 17 18.496 17.078 16.284 1.00 0.00 N ATOM 217 CA ARG A 17 17.328 17.781 16.776 1.00 0.00 C ATOM 218 C ARG A 17 16.208 16.828 17.169 1.00 0.00 C ATOM 219 O ARG A 17 16.283 15.626 16.923 1.00 0.00 O ATOM 220 CB ARG A 17 16.848 18.769 15.717 1.00 0.00 C ATOM 221 CG ARG A 17 17.631 20.070 15.560 1.00 0.00 C ATOM 222 CD ARG A 17 18.860 19.969 14.660 1.00 0.00 C ATOM 223 NE ARG A 17 19.300 21.293 14.219 1.00 0.00 N ATOM 224 CZ ARG A 17 20.329 21.551 13.401 1.00 0.00 C ATOM 225 NH1 ARG A 17 21.205 20.621 12.997 1.00 0.00 N1+ ATOM 226 NH2 ARG A 17 20.492 22.818 12.998 1.00 0.00 N ATOM 0 H ARG A 17 18.258 16.424 15.538 1.00 0.00 H new ATOM 0 HA ARG A 17 17.613 18.321 17.679 1.00 0.00 H new ATOM 0 HB2 ARG A 17 16.849 18.257 14.755 1.00 0.00 H new ATOM 0 HB3 ARG A 17 15.812 19.025 15.940 1.00 0.00 H new ATOM 0 HG2 ARG A 17 16.965 20.833 15.158 1.00 0.00 H new ATOM 0 HG3 ARG A 17 17.947 20.410 16.546 1.00 0.00 H new ATOM 0 HD2 ARG A 17 19.669 19.474 15.198 1.00 0.00 H new ATOM 0 HD3 ARG A 17 18.629 19.351 13.792 1.00 0.00 H new ATOM 0 HE ARG A 17 18.774 22.095 14.567 1.00 0.00 H new ATOM 0 HH11 ARG A 17 21.107 19.656 13.314 1.00 0.00 H new ATOM 0 HH12 ARG A 17 21.970 20.878 12.373 1.00 0.00 H new ATOM 0 HH21 ARG A 17 19.846 23.541 13.314 1.00 0.00 H new ATOM 0 HH22 ARG A 17 21.262 23.060 12.375 1.00 0.00 H new ATOM 240 N TYR A 18 15.134 17.318 17.793 1.00 0.00 N ATOM 241 CA TYR A 18 13.955 16.526 18.076 1.00 0.00 C ATOM 242 C TYR A 18 12.634 17.273 17.965 1.00 0.00 C ATOM 243 O TYR A 18 11.582 16.639 17.923 1.00 0.00 O ATOM 244 CB TYR A 18 14.086 15.807 19.415 1.00 0.00 C ATOM 245 CG TYR A 18 13.693 16.617 20.628 1.00 0.00 C ATOM 246 CD1 TYR A 18 12.535 16.272 21.335 1.00 0.00 C ATOM 247 CD2 TYR A 18 14.495 17.669 21.086 1.00 0.00 C ATOM 248 CE1 TYR A 18 12.188 16.962 22.502 1.00 0.00 C ATOM 249 CE2 TYR A 18 14.152 18.363 22.252 1.00 0.00 C ATOM 250 CZ TYR A 18 12.976 18.038 22.956 1.00 0.00 C ATOM 251 OH TYR A 18 12.620 18.720 24.082 1.00 0.00 O ATOM 0 H TYR A 18 15.067 18.284 18.115 1.00 0.00 H new ATOM 0 HA TYR A 18 13.913 15.784 17.278 1.00 0.00 H new ATOM 0 HB2 TYR A 18 13.472 14.907 19.386 1.00 0.00 H new ATOM 0 HB3 TYR A 18 15.120 15.484 19.535 1.00 0.00 H new ATOM 0 HD1 TYR A 18 11.906 15.470 20.978 1.00 0.00 H new ATOM 0 HD2 TYR A 18 15.383 17.946 20.537 1.00 0.00 H new ATOM 0 HE1 TYR A 18 11.310 16.668 23.058 1.00 0.00 H new ATOM 0 HE2 TYR A 18 14.793 19.153 22.614 1.00 0.00 H new ATOM 0 HH TYR A 18 13.273 19.430 24.254 1.00 0.00 H new ATOM 261 N GLY A 19 12.641 18.606 17.883 1.00 0.00 N ATOM 262 CA GLY A 19 11.492 19.457 17.648 1.00 0.00 C ATOM 263 C GLY A 19 10.819 19.284 16.294 1.00 0.00 C ATOM 264 O GLY A 19 11.501 18.980 15.291 1.00 0.00 O ATOM 265 OXT GLY A 19 9.602 19.544 16.175 1.00 0.00 O ATOM 0 H GLY A 19 13.503 19.142 17.986 1.00 0.00 H new ATOM 0 HA2 GLY A 19 10.755 19.267 18.428 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.804 20.496 17.750 1.00 0.00 H new TER 269 GLY A 19