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= -0.076 (180deg=-0.076) USER MOD Single : A 5 LYS NZ :NH3+ 164:sc= 1.25 (180deg=0.65) 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 16.237 12.722 19.382 1.00 0.00 N ATOM 2 CA GLY A 1 17.225 12.578 18.331 1.00 0.00 C ATOM 3 C GLY A 1 16.601 12.382 16.957 1.00 0.00 C ATOM 4 O GLY A 1 15.385 12.402 16.786 1.00 0.00 O ATOM 0 H3 GLY A 1 16.718 12.852 20.295 1.00 0.00 H new ATOM 0 HA2 GLY A 1 17.861 13.463 18.313 1.00 0.00 H new ATOM 0 HA3 GLY A 1 17.868 11.728 18.557 1.00 0.00 H new ATOM 8 N GLY A 2 17.463 12.234 15.948 1.00 0.00 N ATOM 9 CA GLY A 2 17.129 12.067 14.548 1.00 0.00 C ATOM 10 C GLY A 2 17.304 13.352 13.752 1.00 0.00 C ATOM 11 O GLY A 2 18.416 13.681 13.343 1.00 0.00 O ATOM 0 H GLY A 2 18.471 12.228 16.105 1.00 0.00 H new ATOM 0 HA2 GLY A 2 17.758 11.288 14.118 1.00 0.00 H new ATOM 0 HA3 GLY A 2 16.097 11.727 14.462 1.00 0.00 H new ATOM 15 N VAL A 3 16.210 14.098 13.583 1.00 0.00 N ATOM 16 CA VAL A 3 16.194 15.413 12.974 1.00 0.00 C ATOM 17 C VAL A 3 15.136 16.285 13.634 1.00 0.00 C ATOM 18 O VAL A 3 14.162 15.800 14.205 1.00 0.00 O ATOM 19 CB VAL A 3 15.998 15.235 11.470 1.00 0.00 C ATOM 20 CG1 VAL A 3 14.593 14.796 11.069 1.00 0.00 C ATOM 21 CG2 VAL A 3 16.322 16.488 10.662 1.00 0.00 C ATOM 0 H VAL A 3 15.285 13.786 13.879 1.00 0.00 H new ATOM 0 HA VAL A 3 17.138 15.937 13.126 1.00 0.00 H new ATOM 0 HB VAL A 3 16.707 14.441 11.235 1.00 0.00 H new ATOM 0 HG11 VAL A 3 14.539 14.693 9.985 1.00 0.00 H new ATOM 0 HG12 VAL A 3 14.364 13.838 11.536 1.00 0.00 H new ATOM 0 HG13 VAL A 3 13.871 15.543 11.399 1.00 0.00 H new ATOM 0 HG21 VAL A 3 16.161 16.289 9.602 1.00 0.00 H new ATOM 0 HG22 VAL A 3 15.674 17.304 10.981 1.00 0.00 H new ATOM 0 HG23 VAL A 3 17.363 16.767 10.824 1.00 0.00 H new ATOM 31 N GLY A 4 15.280 17.608 13.531 1.00 0.00 N ATOM 32 CA GLY A 4 14.331 18.535 14.116 1.00 0.00 C ATOM 33 C GLY A 4 14.846 19.953 14.322 1.00 0.00 C ATOM 34 O GLY A 4 15.905 20.329 13.826 1.00 0.00 O ATOM 0 H GLY A 4 16.055 18.056 13.042 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.448 18.576 13.478 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.009 18.140 15.080 1.00 0.00 H new ATOM 38 N LYS A 5 14.120 20.770 15.089 1.00 0.00 N ATOM 39 CA LYS A 5 14.472 22.126 15.456 1.00 0.00 C ATOM 40 C LYS A 5 15.219 22.198 16.780 1.00 0.00 C ATOM 41 O LYS A 5 16.384 22.590 16.805 1.00 0.00 O ATOM 42 CB LYS A 5 13.222 23.002 15.442 1.00 0.00 C ATOM 43 CG LYS A 5 12.526 23.039 14.085 1.00 0.00 C ATOM 44 CD LYS A 5 11.087 22.539 14.165 1.00 0.00 C ATOM 45 CE LYS A 5 10.609 21.914 12.858 1.00 0.00 C ATOM 46 NZ LYS A 5 11.222 20.598 12.623 1.00 0.00 N1+ ATOM 0 H LYS A 5 13.227 20.480 15.486 1.00 0.00 H new ATOM 0 HA LYS A 5 15.170 22.511 14.713 1.00 0.00 H new ATOM 0 HB2 LYS A 5 12.521 22.635 16.192 1.00 0.00 H new ATOM 0 HB3 LYS A 5 13.495 24.017 15.730 1.00 0.00 H new ATOM 0 HG2 LYS A 5 12.534 24.059 13.701 1.00 0.00 H new ATOM 0 HG3 LYS A 5 13.083 22.427 13.375 1.00 0.00 H new ATOM 0 HD2 LYS A 5 11.006 21.804 14.966 1.00 0.00 H new ATOM 0 HD3 LYS A 5 10.432 23.370 14.427 1.00 0.00 H new ATOM 0 HE2 LYS A 5 9.524 21.810 12.881 1.00 0.00 H new ATOM 0 HE3 LYS A 5 10.848 22.579 12.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 10.686 20.092 11.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 12.205 20.724 12.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 11.208 20.046 13.504 1.00 0.00 H new ATOM 60 N ILE A 6 14.582 21.833 17.895 1.00 0.00 N ATOM 61 CA ILE A 6 15.190 21.872 19.210 1.00 0.00 C ATOM 62 C ILE A 6 16.126 20.694 19.443 1.00 0.00 C ATOM 63 O ILE A 6 15.907 19.596 18.938 1.00 0.00 O ATOM 64 CB ILE A 6 14.177 21.983 20.346 1.00 0.00 C ATOM 65 CG1 ILE A 6 13.016 21.003 20.201 1.00 0.00 C ATOM 66 CG2 ILE A 6 13.584 23.388 20.375 1.00 0.00 C ATOM 67 CD1 ILE A 6 12.205 20.805 21.478 1.00 0.00 C ATOM 0 H ILE A 6 13.618 21.499 17.901 1.00 0.00 H new ATOM 0 HA ILE A 6 15.780 22.788 19.223 1.00 0.00 H new ATOM 0 HB ILE A 6 14.720 21.752 21.263 1.00 0.00 H new ATOM 0 HG12 ILE A 6 12.352 21.357 19.413 1.00 0.00 H new ATOM 0 HG13 ILE A 6 13.407 20.038 19.878 1.00 0.00 H new ATOM 0 HG21 ILE A 6 12.862 23.461 21.188 1.00 0.00 H new ATOM 0 HG22 ILE A 6 14.380 24.116 20.530 1.00 0.00 H new ATOM 0 HG23 ILE A 6 13.086 23.592 19.427 1.00 0.00 H new ATOM 0 HD11 ILE A 6 11.400 20.095 21.291 1.00 0.00 H new ATOM 0 HD12 ILE A 6 12.853 20.420 22.265 1.00 0.00 H new ATOM 0 HD13 ILE A 6 11.782 21.759 21.792 1.00 0.00 H new ATOM 79 N ILE A 7 17.200 20.938 20.197 1.00 0.00 N ATOM 80 CA ILE A 7 18.317 20.028 20.353 1.00 0.00 C ATOM 81 C ILE A 7 17.916 18.737 21.053 1.00 0.00 C ATOM 82 O ILE A 7 17.095 18.733 21.968 1.00 0.00 O ATOM 83 CB ILE A 7 19.470 20.770 21.022 1.00 0.00 C ATOM 84 CG1 ILE A 7 20.829 20.152 20.702 1.00 0.00 C ATOM 85 CG2 ILE A 7 19.346 20.905 22.537 1.00 0.00 C ATOM 86 CD1 ILE A 7 21.332 20.445 19.292 1.00 0.00 C ATOM 0 H ILE A 7 17.312 21.802 20.728 1.00 0.00 H new ATOM 0 HA ILE A 7 18.662 19.698 19.373 1.00 0.00 H new ATOM 0 HB ILE A 7 19.404 21.770 20.593 1.00 0.00 H new ATOM 0 HG12 ILE A 7 21.561 20.520 21.421 1.00 0.00 H new ATOM 0 HG13 ILE A 7 20.765 19.072 20.836 1.00 0.00 H new ATOM 0 HG21 ILE A 7 20.209 21.445 22.926 1.00 0.00 H new ATOM 0 HG22 ILE A 7 18.435 21.452 22.780 1.00 0.00 H new ATOM 0 HG23 ILE A 7 19.305 19.914 22.988 1.00 0.00 H new ATOM 0 HD11 ILE A 7 22.302 19.970 19.146 1.00 0.00 H new ATOM 0 HD12 ILE A 7 20.623 20.052 18.564 1.00 0.00 H new ATOM 0 HD13 ILE A 7 21.431 21.522 19.158 1.00 0.00 H new ATOM 98 N GLU A 8 18.588 17.633 20.720 1.00 0.00 N ATOM 99 CA GLU A 8 18.518 16.317 21.323 1.00 0.00 C ATOM 100 C GLU A 8 19.867 15.830 21.832 1.00 0.00 C ATOM 101 O GLU A 8 19.878 14.974 22.714 1.00 0.00 O ATOM 102 CB GLU A 8 17.892 15.298 20.374 1.00 0.00 C ATOM 103 CG GLU A 8 17.665 13.945 21.041 1.00 0.00 C ATOM 104 CD GLU A 8 16.373 13.279 20.588 1.00 0.00 C ATOM 105 OE1 GLU A 8 15.363 13.494 21.292 1.00 0.00 O ATOM 0 H GLU A 8 19.255 17.648 19.948 1.00 0.00 H new ATOM 0 HA GLU A 8 17.869 16.415 22.193 1.00 0.00 H new ATOM 0 HB2 GLU A 8 16.941 15.684 20.008 1.00 0.00 H new ATOM 0 HB3 GLU A 8 18.539 15.168 19.506 1.00 0.00 H new ATOM 0 HG2 GLU A 8 18.506 13.288 20.818 1.00 0.00 H new ATOM 0 HG3 GLU A 8 17.642 14.077 22.123 1.00 0.00 H new ATOM 112 N TYR A 9 20.977 16.386 21.343 1.00 0.00 N ATOM 113 CA TYR A 9 22.336 16.111 21.766 1.00 0.00 C ATOM 114 C TYR A 9 22.511 15.951 23.269 1.00 0.00 C ATOM 115 O TYR A 9 23.135 14.967 23.660 1.00 0.00 O ATOM 116 CB TYR A 9 23.200 17.239 21.209 1.00 0.00 C ATOM 117 CG TYR A 9 24.507 17.449 21.937 1.00 0.00 C ATOM 118 CD1 TYR A 9 24.543 18.411 22.953 1.00 0.00 C ATOM 119 CD2 TYR A 9 25.677 16.781 21.557 1.00 0.00 C ATOM 120 CE1 TYR A 9 25.741 18.627 23.644 1.00 0.00 C ATOM 121 CE2 TYR A 9 26.885 17.017 22.224 1.00 0.00 C ATOM 122 CZ TYR A 9 26.914 17.926 23.300 1.00 0.00 C ATOM 123 OH TYR A 9 28.089 18.212 23.930 1.00 0.00 O ATOM 0 H TYR A 9 20.940 17.081 20.597 1.00 0.00 H new ATOM 0 HA TYR A 9 22.638 15.139 21.376 1.00 0.00 H new ATOM 0 HB2 TYR A 9 23.413 17.032 20.160 1.00 0.00 H new ATOM 0 HB3 TYR A 9 22.628 18.167 21.241 1.00 0.00 H new ATOM 0 HD1 TYR A 9 23.658 18.979 23.200 1.00 0.00 H new ATOM 0 HD2 TYR A 9 25.647 16.075 20.740 1.00 0.00 H new ATOM 0 HE1 TYR A 9 25.767 19.342 24.453 1.00 0.00 H new ATOM 0 HE2 TYR A 9 27.786 16.507 21.917 1.00 0.00 H new ATOM 0 HH TYR A 9 28.799 17.637 23.575 1.00 0.00 H new ATOM 133 N PHE A 10 21.924 16.819 24.096 1.00 0.00 N ATOM 134 CA PHE A 10 21.923 16.695 25.540 1.00 0.00 C ATOM 135 C PHE A 10 21.494 15.346 26.098 1.00 0.00 C ATOM 136 O PHE A 10 21.917 15.025 27.207 1.00 0.00 O ATOM 137 CB PHE A 10 21.104 17.833 26.140 1.00 0.00 C ATOM 138 CG PHE A 10 19.603 17.668 26.182 1.00 0.00 C ATOM 139 CD1 PHE A 10 18.891 17.476 24.992 1.00 0.00 C ATOM 140 CD2 PHE A 10 18.912 17.845 27.386 1.00 0.00 C ATOM 141 CE1 PHE A 10 17.493 17.391 25.011 1.00 0.00 C ATOM 142 CE2 PHE A 10 17.515 17.758 27.412 1.00 0.00 C ATOM 143 CZ PHE A 10 16.808 17.554 26.221 1.00 0.00 C ATOM 0 H PHE A 10 21.426 17.645 23.763 1.00 0.00 H new ATOM 0 HA PHE A 10 22.968 16.765 25.842 1.00 0.00 H new ATOM 0 HB2 PHE A 10 21.453 17.996 27.160 1.00 0.00 H new ATOM 0 HB3 PHE A 10 21.327 18.740 25.578 1.00 0.00 H new ATOM 0 HD1 PHE A 10 19.422 17.393 24.055 1.00 0.00 H new ATOM 0 HD2 PHE A 10 19.457 18.049 28.296 1.00 0.00 H new ATOM 0 HE1 PHE A 10 16.947 17.201 24.099 1.00 0.00 H new ATOM 0 HE2 PHE A 10 16.984 17.848 28.348 1.00 0.00 H new ATOM 0 HZ PHE A 10 15.729 17.522 26.236 1.00 0.00 H new ATOM 153 N ILE A 11 20.751 14.518 25.360 1.00 0.00 N ATOM 154 CA ILE A 11 20.354 13.171 25.718 1.00 0.00 C ATOM 155 C ILE A 11 20.598 12.127 24.638 1.00 0.00 C ATOM 156 O ILE A 11 20.293 10.959 24.869 1.00 0.00 O ATOM 157 CB ILE A 11 18.886 13.155 26.134 1.00 0.00 C ATOM 158 CG1 ILE A 11 17.965 13.583 24.995 1.00 0.00 C ATOM 159 CG2 ILE A 11 18.689 13.994 27.394 1.00 0.00 C ATOM 160 CD1 ILE A 11 16.478 13.410 25.294 1.00 0.00 C ATOM 0 H ILE A 11 20.394 14.794 24.445 1.00 0.00 H new ATOM 0 HA ILE A 11 20.997 12.887 26.551 1.00 0.00 H new ATOM 0 HB ILE A 11 18.606 12.129 26.370 1.00 0.00 H new ATOM 0 HG12 ILE A 11 18.158 14.630 24.761 1.00 0.00 H new ATOM 0 HG13 ILE A 11 18.215 13.006 24.105 1.00 0.00 H new ATOM 0 HG21 ILE A 11 17.638 13.976 27.682 1.00 0.00 H new ATOM 0 HG22 ILE A 11 19.294 13.584 28.202 1.00 0.00 H new ATOM 0 HG23 ILE A 11 18.994 15.022 27.198 1.00 0.00 H new ATOM 0 HD11 ILE A 11 15.894 13.737 24.434 1.00 0.00 H new ATOM 0 HD12 ILE A 11 16.268 12.360 25.498 1.00 0.00 H new ATOM 0 HD13 ILE A 11 16.210 14.009 26.164 1.00 0.00 H new ATOM 172 N GLY A 12 21.104 12.548 23.476 1.00 0.00 N ATOM 173 CA GLY A 12 21.184 11.799 22.239 1.00 0.00 C ATOM 174 C GLY A 12 22.524 11.973 21.539 1.00 0.00 C ATOM 175 O GLY A 12 22.555 12.578 20.470 1.00 0.00 O ATOM 0 H GLY A 12 21.492 13.486 23.378 1.00 0.00 H new ATOM 0 HA2 GLY A 12 21.021 10.742 22.447 1.00 0.00 H new ATOM 0 HA3 GLY A 12 20.384 12.120 21.571 1.00 0.00 H new ATOM 179 N GLY A 13 23.585 11.442 22.150 1.00 0.00 N ATOM 180 CA GLY A 13 24.975 11.452 21.739 1.00 0.00 C ATOM 181 C GLY A 13 25.413 12.671 20.940 1.00 0.00 C ATOM 182 O GLY A 13 25.758 13.714 21.489 1.00 0.00 O ATOM 0 H GLY A 13 23.471 10.946 23.034 1.00 0.00 H new ATOM 0 HA2 GLY A 13 25.600 11.379 22.629 1.00 0.00 H new ATOM 0 HA3 GLY A 13 25.166 10.560 21.142 1.00 0.00 H new ATOM 186 N GLY A 14 25.490 12.513 19.617 1.00 0.00 N ATOM 187 CA GLY A 14 25.746 13.598 18.691 1.00 0.00 C ATOM 188 C GLY A 14 24.751 13.752 17.550 1.00 0.00 C ATOM 189 O GLY A 14 25.035 14.465 16.589 1.00 0.00 O ATOM 0 H GLY A 14 25.373 11.609 19.160 1.00 0.00 H new ATOM 0 HA2 GLY A 14 25.770 14.531 19.254 1.00 0.00 H new ATOM 0 HA3 GLY A 14 26.739 13.458 18.264 1.00 0.00 H new ATOM 193 N VAL A 15 23.600 13.082 17.637 1.00 0.00 N ATOM 194 CA VAL A 15 22.671 13.019 16.527 1.00 0.00 C ATOM 195 C VAL A 15 22.130 14.373 16.090 1.00 0.00 C ATOM 196 O VAL A 15 22.013 14.598 14.888 1.00 0.00 O ATOM 197 CB VAL A 15 21.538 12.047 16.847 1.00 0.00 C ATOM 198 CG1 VAL A 15 20.682 11.697 15.633 1.00 0.00 C ATOM 199 CG2 VAL A 15 22.055 10.723 17.402 1.00 0.00 C ATOM 0 H VAL A 15 23.296 12.577 18.470 1.00 0.00 H new ATOM 0 HA VAL A 15 23.238 12.651 15.672 1.00 0.00 H new ATOM 0 HB VAL A 15 20.938 12.578 17.586 1.00 0.00 H new ATOM 0 HG11 VAL A 15 19.896 11.003 15.930 1.00 0.00 H new ATOM 0 HG12 VAL A 15 20.232 12.605 15.231 1.00 0.00 H new ATOM 0 HG13 VAL A 15 21.306 11.233 14.869 1.00 0.00 H new ATOM 0 HG21 VAL A 15 21.213 10.064 17.615 1.00 0.00 H new ATOM 0 HG22 VAL A 15 22.709 10.251 16.668 1.00 0.00 H new ATOM 0 HG23 VAL A 15 22.613 10.906 18.320 1.00 0.00 H new ATOM 209 N GLY A 16 21.861 15.282 17.031 1.00 0.00 N ATOM 210 CA GLY A 16 21.603 16.685 16.781 1.00 0.00 C ATOM 211 C GLY A 16 20.310 17.166 17.424 1.00 0.00 C ATOM 212 O GLY A 16 20.330 17.575 18.582 1.00 0.00 O ATOM 0 H GLY A 16 21.818 15.042 18.022 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.436 17.277 17.161 1.00 0.00 H new ATOM 0 HA3 GLY A 16 21.555 16.856 15.706 1.00 0.00 H new ATOM 216 N ARG A 17 19.194 17.140 16.692 1.00 0.00 N ATOM 217 CA ARG A 17 17.904 17.685 17.065 1.00 0.00 C ATOM 218 C ARG A 17 16.787 16.651 17.095 1.00 0.00 C ATOM 219 O ARG A 17 16.975 15.487 16.750 1.00 0.00 O ATOM 220 CB ARG A 17 17.559 18.805 16.088 1.00 0.00 C ATOM 221 CG ARG A 17 18.538 19.975 16.056 1.00 0.00 C ATOM 222 CD ARG A 17 19.541 19.904 14.908 1.00 0.00 C ATOM 223 NE ARG A 17 18.882 20.142 13.624 1.00 0.00 N ATOM 224 CZ ARG A 17 18.982 19.447 12.483 1.00 0.00 C ATOM 225 NH1 ARG A 17 19.871 18.458 12.318 1.00 0.00 N1+ ATOM 226 NH2 ARG A 17 18.233 19.786 11.425 1.00 0.00 N ATOM 0 H ARG A 17 19.175 16.709 15.768 1.00 0.00 H new ATOM 0 HA ARG A 17 17.985 18.058 18.086 1.00 0.00 H new ATOM 0 HB2 ARG A 17 17.493 18.382 15.086 1.00 0.00 H new ATOM 0 HB3 ARG A 17 16.570 19.189 16.337 1.00 0.00 H new ATOM 0 HG2 ARG A 17 17.976 20.906 15.979 1.00 0.00 H new ATOM 0 HG3 ARG A 17 19.082 20.008 17.000 1.00 0.00 H new ATOM 0 HD2 ARG A 17 20.327 20.643 15.060 1.00 0.00 H new ATOM 0 HD3 ARG A 17 20.021 18.925 14.899 1.00 0.00 H new ATOM 0 HE ARG A 17 18.260 20.950 13.593 1.00 0.00 H new ATOM 0 HH11 ARG A 17 20.504 18.210 13.078 1.00 0.00 H new ATOM 0 HH12 ARG A 17 19.914 17.954 11.433 1.00 0.00 H new ATOM 0 HH21 ARG A 17 17.587 20.573 11.489 1.00 0.00 H new ATOM 0 HH22 ARG A 17 18.309 19.257 10.556 1.00 0.00 H new ATOM 240 N TYR A 18 15.591 17.064 17.521 1.00 0.00 N ATOM 241 CA TYR A 18 14.398 16.244 17.455 1.00 0.00 C ATOM 242 C TYR A 18 13.085 16.945 17.139 1.00 0.00 C ATOM 243 O TYR A 18 12.207 16.254 16.625 1.00 0.00 O ATOM 244 CB TYR A 18 14.186 15.487 18.763 1.00 0.00 C ATOM 245 CG TYR A 18 13.598 16.231 19.938 1.00 0.00 C ATOM 246 CD1 TYR A 18 12.297 15.932 20.359 1.00 0.00 C ATOM 247 CD2 TYR A 18 14.397 17.107 20.683 1.00 0.00 C ATOM 248 CE1 TYR A 18 11.785 16.559 21.502 1.00 0.00 C ATOM 249 CE2 TYR A 18 13.903 17.737 21.832 1.00 0.00 C ATOM 250 CZ TYR A 18 12.588 17.447 22.246 1.00 0.00 C ATOM 251 OH TYR A 18 12.090 18.033 23.372 1.00 0.00 O ATOM 0 H TYR A 18 15.431 17.987 17.924 1.00 0.00 H new ATOM 0 HA TYR A 18 14.616 15.596 16.606 1.00 0.00 H new ATOM 0 HB2 TYR A 18 13.539 14.635 18.552 1.00 0.00 H new ATOM 0 HB3 TYR A 18 15.150 15.085 19.074 1.00 0.00 H new ATOM 0 HD1 TYR A 18 11.694 15.225 19.808 1.00 0.00 H new ATOM 0 HD2 TYR A 18 15.411 17.300 20.366 1.00 0.00 H new ATOM 0 HE1 TYR A 18 10.770 16.361 21.815 1.00 0.00 H new ATOM 0 HE2 TYR A 18 14.517 18.430 22.389 1.00 0.00 H new ATOM 0 HH TYR A 18 12.772 18.616 23.766 1.00 0.00 H new ATOM 261 N GLY A 19 12.890 18.215 17.500 1.00 0.00 N ATOM 262 CA GLY A 19 11.633 18.929 17.400 1.00 0.00 C ATOM 263 C GLY A 19 11.001 18.966 16.016 1.00 0.00 C ATOM 264 O GLY A 19 9.837 18.548 15.835 1.00 0.00 O ATOM 265 OXT GLY A 19 11.701 19.459 15.106 1.00 0.00 O ATOM 0 H GLY A 19 13.640 18.790 17.885 1.00 0.00 H new ATOM 0 HA2 GLY A 19 10.923 18.475 18.091 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.792 19.954 17.734 1.00 0.00 H new TER 269 GLY A 19