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 H3 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.116 (180deg=-0.116) USER MOD Single : A 5 LYS NZ :NH3+ -139:sc= 0.171 (180deg=-0.739) 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 17.420 13.079 19.698 1.00 0.00 N ATOM 2 CA GLY A 1 17.261 11.693 19.307 1.00 0.00 C ATOM 3 C GLY A 1 16.895 11.392 17.860 1.00 0.00 C ATOM 4 O GLY A 1 16.448 10.273 17.623 1.00 0.00 O ATOM 0 H2 GLY A 1 17.668 13.129 20.707 1.00 0.00 H new ATOM 0 HA2 GLY A 1 18.194 11.175 19.529 1.00 0.00 H new ATOM 0 HA3 GLY A 1 16.493 11.253 19.943 1.00 0.00 H new ATOM 8 N GLY A 2 17.078 12.327 16.924 1.00 0.00 N ATOM 9 CA GLY A 2 16.786 12.128 15.519 1.00 0.00 C ATOM 10 C GLY A 2 17.407 13.147 14.574 1.00 0.00 C ATOM 11 O GLY A 2 18.582 12.999 14.246 1.00 0.00 O ATOM 0 H GLY A 2 17.440 13.257 17.135 1.00 0.00 H new ATOM 0 HA2 GLY A 2 17.129 11.134 15.231 1.00 0.00 H new ATOM 0 HA3 GLY A 2 15.705 12.144 15.384 1.00 0.00 H new ATOM 15 N VAL A 3 16.690 14.163 14.089 1.00 0.00 N ATOM 16 CA VAL A 3 17.115 15.099 13.068 1.00 0.00 C ATOM 17 C VAL A 3 16.336 16.400 13.196 1.00 0.00 C ATOM 18 O VAL A 3 15.412 16.480 14.003 1.00 0.00 O ATOM 19 CB VAL A 3 16.956 14.427 11.707 1.00 0.00 C ATOM 20 CG1 VAL A 3 15.519 14.176 11.258 1.00 0.00 C ATOM 21 CG2 VAL A 3 17.732 15.081 10.567 1.00 0.00 C ATOM 0 H VAL A 3 15.746 14.358 14.422 1.00 0.00 H new ATOM 0 HA VAL A 3 18.165 15.366 13.187 1.00 0.00 H new ATOM 0 HB VAL A 3 17.409 13.457 11.913 1.00 0.00 H new ATOM 0 HG11 VAL A 3 15.522 13.695 10.280 1.00 0.00 H new ATOM 0 HG12 VAL A 3 15.020 13.528 11.979 1.00 0.00 H new ATOM 0 HG13 VAL A 3 14.987 15.125 11.194 1.00 0.00 H new ATOM 0 HG21 VAL A 3 17.554 14.531 9.643 1.00 0.00 H new ATOM 0 HG22 VAL A 3 17.400 16.112 10.445 1.00 0.00 H new ATOM 0 HG23 VAL A 3 18.797 15.068 10.797 1.00 0.00 H new ATOM 31 N GLY A 4 16.668 17.390 12.364 1.00 0.00 N ATOM 32 CA GLY A 4 15.737 18.424 11.958 1.00 0.00 C ATOM 33 C GLY A 4 16.062 19.805 12.509 1.00 0.00 C ATOM 34 O GLY A 4 16.874 20.519 11.924 1.00 0.00 O ATOM 0 H GLY A 4 17.597 17.490 11.956 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.719 18.474 10.869 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.735 18.143 12.281 1.00 0.00 H new ATOM 38 N LYS A 5 15.395 20.186 13.601 1.00 0.00 N ATOM 39 CA LYS A 5 15.281 21.547 14.084 1.00 0.00 C ATOM 40 C LYS A 5 16.116 21.752 15.340 1.00 0.00 C ATOM 41 O LYS A 5 17.337 21.854 15.239 1.00 0.00 O ATOM 42 CB LYS A 5 13.808 21.920 14.224 1.00 0.00 C ATOM 43 CG LYS A 5 12.996 21.780 12.940 1.00 0.00 C ATOM 44 CD LYS A 5 11.498 21.940 13.181 1.00 0.00 C ATOM 45 CE LYS A 5 10.621 21.188 12.184 1.00 0.00 C ATOM 46 NZ LYS A 5 10.860 19.749 12.379 1.00 0.00 N1+ ATOM 0 H LYS A 5 14.901 19.518 14.193 1.00 0.00 H new ATOM 0 HA LYS A 5 15.701 22.244 13.359 1.00 0.00 H new ATOM 0 HB2 LYS A 5 13.359 21.292 14.994 1.00 0.00 H new ATOM 0 HB3 LYS A 5 13.739 22.950 14.573 1.00 0.00 H new ATOM 0 HG2 LYS A 5 13.328 22.528 12.220 1.00 0.00 H new ATOM 0 HG3 LYS A 5 13.188 20.803 12.496 1.00 0.00 H new ATOM 0 HD2 LYS A 5 11.264 21.593 14.188 1.00 0.00 H new ATOM 0 HD3 LYS A 5 11.246 23.000 13.142 1.00 0.00 H new ATOM 0 HE2 LYS A 5 9.569 21.427 12.343 1.00 0.00 H new ATOM 0 HE3 LYS A 5 10.864 21.482 11.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 10.907 19.276 11.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 11.759 19.612 12.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 10.083 19.341 12.937 1.00 0.00 H new ATOM 60 N ILE A 6 15.490 21.792 16.518 1.00 0.00 N ATOM 61 CA ILE A 6 16.150 21.912 17.803 1.00 0.00 C ATOM 62 C ILE A 6 17.071 20.762 18.182 1.00 0.00 C ATOM 63 O ILE A 6 16.866 19.633 17.740 1.00 0.00 O ATOM 64 CB ILE A 6 15.131 22.252 18.887 1.00 0.00 C ATOM 65 CG1 ILE A 6 13.921 21.322 18.857 1.00 0.00 C ATOM 66 CG2 ILE A 6 14.713 23.711 18.725 1.00 0.00 C ATOM 67 CD1 ILE A 6 13.024 21.478 20.082 1.00 0.00 C ATOM 0 H ILE A 6 14.474 21.739 16.597 1.00 0.00 H new ATOM 0 HA ILE A 6 16.848 22.743 17.705 1.00 0.00 H new ATOM 0 HB ILE A 6 15.596 22.108 19.862 1.00 0.00 H new ATOM 0 HG12 ILE A 6 13.338 21.521 17.958 1.00 0.00 H new ATOM 0 HG13 ILE A 6 14.264 20.289 18.793 1.00 0.00 H new ATOM 0 HG21 ILE A 6 13.984 23.968 19.494 1.00 0.00 H new ATOM 0 HG22 ILE A 6 15.588 24.353 18.825 1.00 0.00 H new ATOM 0 HG23 ILE A 6 14.268 23.855 17.740 1.00 0.00 H new ATOM 0 HD11 ILE A 6 12.181 20.792 20.005 1.00 0.00 H new ATOM 0 HD12 ILE A 6 13.595 21.252 20.982 1.00 0.00 H new ATOM 0 HD13 ILE A 6 12.655 22.502 20.135 1.00 0.00 H new ATOM 79 N ILE A 7 18.054 21.059 19.035 1.00 0.00 N ATOM 80 CA ILE A 7 19.110 20.164 19.460 1.00 0.00 C ATOM 81 C ILE A 7 18.601 19.109 20.433 1.00 0.00 C ATOM 82 O ILE A 7 17.589 19.265 21.112 1.00 0.00 O ATOM 83 CB ILE A 7 20.241 20.991 20.065 1.00 0.00 C ATOM 84 CG1 ILE A 7 21.626 20.359 19.958 1.00 0.00 C ATOM 85 CG2 ILE A 7 20.005 21.349 21.529 1.00 0.00 C ATOM 86 CD1 ILE A 7 22.193 20.336 18.542 1.00 0.00 C ATOM 0 H ILE A 7 18.130 21.981 19.465 1.00 0.00 H new ATOM 0 HA ILE A 7 19.486 19.619 18.594 1.00 0.00 H new ATOM 0 HB ILE A 7 20.226 21.891 19.450 1.00 0.00 H new ATOM 0 HG12 ILE A 7 22.313 20.905 20.604 1.00 0.00 H new ATOM 0 HG13 ILE A 7 21.577 19.337 20.335 1.00 0.00 H new ATOM 0 HG21 ILE A 7 20.845 21.937 21.900 1.00 0.00 H new ATOM 0 HG22 ILE A 7 19.087 21.931 21.618 1.00 0.00 H new ATOM 0 HG23 ILE A 7 19.914 20.436 22.117 1.00 0.00 H new ATOM 0 HD11 ILE A 7 23.179 19.871 18.552 1.00 0.00 H new ATOM 0 HD12 ILE A 7 21.529 19.764 17.893 1.00 0.00 H new ATOM 0 HD13 ILE A 7 22.277 21.356 18.167 1.00 0.00 H new ATOM 98 N GLU A 8 19.309 17.980 20.512 1.00 0.00 N ATOM 99 CA GLU A 8 18.992 16.834 21.340 1.00 0.00 C ATOM 100 C GLU A 8 20.161 16.102 21.983 1.00 0.00 C ATOM 101 O GLU A 8 19.939 15.423 22.983 1.00 0.00 O ATOM 102 CB GLU A 8 18.244 15.821 20.478 1.00 0.00 C ATOM 103 CG GLU A 8 17.304 14.949 21.306 1.00 0.00 C ATOM 104 CD GLU A 8 17.339 13.465 20.974 1.00 0.00 C ATOM 105 OE1 GLU A 8 17.058 12.695 21.918 1.00 0.00 O ATOM 0 H GLU A 8 20.161 17.842 19.969 1.00 0.00 H new ATOM 0 HA GLU A 8 18.415 17.245 22.169 1.00 0.00 H new ATOM 0 HB2 GLU A 8 17.672 16.347 19.714 1.00 0.00 H new ATOM 0 HB3 GLU A 8 18.962 15.187 19.958 1.00 0.00 H new ATOM 0 HG2 GLU A 8 17.551 15.075 22.360 1.00 0.00 H new ATOM 0 HG3 GLU A 8 16.285 15.311 21.172 1.00 0.00 H new ATOM 112 N TYR A 9 21.382 16.208 21.455 1.00 0.00 N ATOM 113 CA TYR A 9 22.454 15.278 21.749 1.00 0.00 C ATOM 114 C TYR A 9 22.754 15.155 23.236 1.00 0.00 C ATOM 115 O TYR A 9 23.140 14.065 23.651 1.00 0.00 O ATOM 116 CB TYR A 9 23.748 15.589 21.001 1.00 0.00 C ATOM 117 CG TYR A 9 24.492 16.818 21.466 1.00 0.00 C ATOM 118 CD1 TYR A 9 25.330 16.780 22.587 1.00 0.00 C ATOM 119 CD2 TYR A 9 24.378 18.027 20.770 1.00 0.00 C ATOM 120 CE1 TYR A 9 26.002 17.928 23.026 1.00 0.00 C ATOM 121 CE2 TYR A 9 25.009 19.203 21.194 1.00 0.00 C ATOM 122 CZ TYR A 9 25.814 19.149 22.349 1.00 0.00 C ATOM 123 OH TYR A 9 26.481 20.264 22.765 1.00 0.00 O ATOM 0 H TYR A 9 21.648 16.950 20.808 1.00 0.00 H new ATOM 0 HA TYR A 9 22.072 14.321 21.393 1.00 0.00 H new ATOM 0 HB2 TYR A 9 24.412 14.729 21.088 1.00 0.00 H new ATOM 0 HB3 TYR A 9 23.515 15.706 19.943 1.00 0.00 H new ATOM 0 HD1 TYR A 9 25.460 15.851 23.122 1.00 0.00 H new ATOM 0 HD2 TYR A 9 23.780 18.054 19.871 1.00 0.00 H new ATOM 0 HE1 TYR A 9 26.661 17.877 23.880 1.00 0.00 H new ATOM 0 HE2 TYR A 9 24.882 20.127 20.650 1.00 0.00 H new ATOM 0 HH TYR A 9 26.241 21.022 22.191 1.00 0.00 H new ATOM 133 N PHE A 10 22.638 16.229 24.022 1.00 0.00 N ATOM 134 CA PHE A 10 22.839 16.216 25.456 1.00 0.00 C ATOM 135 C PHE A 10 21.913 15.260 26.195 1.00 0.00 C ATOM 136 O PHE A 10 22.233 14.888 27.321 1.00 0.00 O ATOM 137 CB PHE A 10 22.720 17.614 26.057 1.00 0.00 C ATOM 138 CG PHE A 10 21.331 18.121 26.363 1.00 0.00 C ATOM 139 CD1 PHE A 10 20.346 18.172 25.369 1.00 0.00 C ATOM 140 CD2 PHE A 10 21.019 18.505 27.673 1.00 0.00 C ATOM 141 CE1 PHE A 10 19.035 18.567 25.662 1.00 0.00 C ATOM 142 CE2 PHE A 10 19.709 18.905 27.963 1.00 0.00 C ATOM 143 CZ PHE A 10 18.712 18.907 26.981 1.00 0.00 C ATOM 0 H PHE A 10 22.395 17.151 23.660 1.00 0.00 H new ATOM 0 HA PHE A 10 23.856 15.850 25.593 1.00 0.00 H new ATOM 0 HB2 PHE A 10 23.297 17.634 26.981 1.00 0.00 H new ATOM 0 HB3 PHE A 10 23.192 18.317 25.371 1.00 0.00 H new ATOM 0 HD1 PHE A 10 20.603 17.901 24.356 1.00 0.00 H new ATOM 0 HD2 PHE A 10 21.774 18.493 28.445 1.00 0.00 H new ATOM 0 HE1 PHE A 10 18.287 18.609 24.884 1.00 0.00 H new ATOM 0 HE2 PHE A 10 19.463 19.219 28.967 1.00 0.00 H new ATOM 0 HZ PHE A 10 17.697 19.170 27.240 1.00 0.00 H new ATOM 153 N ILE A 11 20.787 14.847 25.607 1.00 0.00 N ATOM 154 CA ILE A 11 19.905 13.796 26.072 1.00 0.00 C ATOM 155 C ILE A 11 19.722 12.709 25.022 1.00 0.00 C ATOM 156 O ILE A 11 18.771 11.932 25.071 1.00 0.00 O ATOM 157 CB ILE A 11 18.573 14.369 26.548 1.00 0.00 C ATOM 158 CG1 ILE A 11 17.872 15.113 25.414 1.00 0.00 C ATOM 159 CG2 ILE A 11 18.729 15.270 27.770 1.00 0.00 C ATOM 160 CD1 ILE A 11 16.417 15.442 25.737 1.00 0.00 C ATOM 0 H ILE A 11 20.455 15.270 24.740 1.00 0.00 H new ATOM 0 HA ILE A 11 20.377 13.320 26.931 1.00 0.00 H new ATOM 0 HB ILE A 11 17.953 13.526 26.853 1.00 0.00 H new ATOM 0 HG12 ILE A 11 18.411 16.037 25.203 1.00 0.00 H new ATOM 0 HG13 ILE A 11 17.911 14.507 24.509 1.00 0.00 H new ATOM 0 HG21 ILE A 11 17.752 15.651 28.068 1.00 0.00 H new ATOM 0 HG22 ILE A 11 19.161 14.698 28.591 1.00 0.00 H new ATOM 0 HG23 ILE A 11 19.385 16.105 27.525 1.00 0.00 H new ATOM 0 HD11 ILE A 11 15.968 15.971 24.896 1.00 0.00 H new ATOM 0 HD12 ILE A 11 15.867 14.519 25.920 1.00 0.00 H new ATOM 0 HD13 ILE A 11 16.375 16.072 26.626 1.00 0.00 H new ATOM 172 N GLY A 12 20.627 12.571 24.050 1.00 0.00 N ATOM 173 CA GLY A 12 20.632 11.602 22.972 1.00 0.00 C ATOM 174 C GLY A 12 22.023 11.387 22.394 1.00 0.00 C ATOM 175 O GLY A 12 22.267 11.658 21.221 1.00 0.00 O ATOM 0 H GLY A 12 21.437 13.188 24.000 1.00 0.00 H new ATOM 0 HA2 GLY A 12 20.243 10.652 23.339 1.00 0.00 H new ATOM 0 HA3 GLY A 12 19.961 11.938 22.182 1.00 0.00 H new ATOM 179 N GLY A 13 22.958 10.935 23.234 1.00 0.00 N ATOM 180 CA GLY A 13 24.320 10.541 22.935 1.00 0.00 C ATOM 181 C GLY A 13 25.080 11.495 22.025 1.00 0.00 C ATOM 182 O GLY A 13 25.655 12.489 22.461 1.00 0.00 O ATOM 0 H GLY A 13 22.753 10.829 24.228 1.00 0.00 H new ATOM 0 HA2 GLY A 13 24.868 10.443 23.872 1.00 0.00 H new ATOM 0 HA3 GLY A 13 24.304 9.555 22.470 1.00 0.00 H new ATOM 186 N GLY A 14 25.098 11.175 20.729 1.00 0.00 N ATOM 187 CA GLY A 14 25.662 11.904 19.610 1.00 0.00 C ATOM 188 C GLY A 14 24.770 12.009 18.381 1.00 0.00 C ATOM 189 O GLY A 14 25.284 12.342 17.316 1.00 0.00 O ATOM 0 H GLY A 14 24.670 10.305 20.414 1.00 0.00 H new ATOM 0 HA2 GLY A 14 25.912 12.911 19.944 1.00 0.00 H new ATOM 0 HA3 GLY A 14 26.596 11.424 19.320 1.00 0.00 H new ATOM 193 N VAL A 15 23.473 11.711 18.480 1.00 0.00 N ATOM 194 CA VAL A 15 22.554 11.706 17.359 1.00 0.00 C ATOM 195 C VAL A 15 22.483 13.083 16.716 1.00 0.00 C ATOM 196 O VAL A 15 22.642 13.136 15.498 1.00 0.00 O ATOM 197 CB VAL A 15 21.208 11.110 17.762 1.00 0.00 C ATOM 198 CG1 VAL A 15 20.305 10.945 16.542 1.00 0.00 C ATOM 199 CG2 VAL A 15 21.338 9.725 18.388 1.00 0.00 C ATOM 0 H VAL A 15 23.031 11.462 19.365 1.00 0.00 H new ATOM 0 HA VAL A 15 22.929 11.046 16.576 1.00 0.00 H new ATOM 0 HB VAL A 15 20.790 11.806 18.489 1.00 0.00 H new ATOM 0 HG11 VAL A 15 19.351 10.519 16.851 1.00 0.00 H new ATOM 0 HG12 VAL A 15 20.136 11.918 16.080 1.00 0.00 H new ATOM 0 HG13 VAL A 15 20.783 10.280 15.822 1.00 0.00 H new ATOM 0 HG21 VAL A 15 20.349 9.352 18.654 1.00 0.00 H new ATOM 0 HG22 VAL A 15 21.802 9.045 17.674 1.00 0.00 H new ATOM 0 HG23 VAL A 15 21.956 9.787 19.284 1.00 0.00 H new ATOM 209 N GLY A 16 22.257 14.139 17.501 1.00 0.00 N ATOM 210 CA GLY A 16 22.277 15.519 17.061 1.00 0.00 C ATOM 211 C GLY A 16 21.113 16.383 17.527 1.00 0.00 C ATOM 212 O GLY A 16 21.151 16.976 18.604 1.00 0.00 O ATOM 0 H GLY A 16 22.048 14.043 18.495 1.00 0.00 H new ATOM 0 HA2 GLY A 16 23.204 15.976 17.406 1.00 0.00 H new ATOM 0 HA3 GLY A 16 22.301 15.532 15.971 1.00 0.00 H new ATOM 216 N ARG A 17 20.029 16.386 16.749 1.00 0.00 N ATOM 217 CA ARG A 17 18.801 17.137 16.915 1.00 0.00 C ATOM 218 C ARG A 17 17.619 16.215 17.180 1.00 0.00 C ATOM 219 O ARG A 17 17.823 15.011 17.317 1.00 0.00 O ATOM 220 CB ARG A 17 18.606 17.966 15.649 1.00 0.00 C ATOM 221 CG ARG A 17 19.547 19.161 15.519 1.00 0.00 C ATOM 222 CD ARG A 17 19.465 19.678 14.086 1.00 0.00 C ATOM 223 NE ARG A 17 20.083 21.000 13.969 1.00 0.00 N ATOM 224 CZ ARG A 17 20.393 21.609 12.817 1.00 0.00 C ATOM 225 NH1 ARG A 17 20.249 21.027 11.619 1.00 0.00 N1+ ATOM 226 NH2 ARG A 17 20.865 22.862 12.889 1.00 0.00 N ATOM 0 H ARG A 17 19.994 15.806 15.911 1.00 0.00 H new ATOM 0 HA ARG A 17 18.865 17.792 17.784 1.00 0.00 H new ATOM 0 HB2 ARG A 17 18.741 17.319 14.783 1.00 0.00 H new ATOM 0 HB3 ARG A 17 17.577 18.326 15.621 1.00 0.00 H new ATOM 0 HG2 ARG A 17 19.266 19.945 16.223 1.00 0.00 H new ATOM 0 HG3 ARG A 17 20.569 18.868 15.760 1.00 0.00 H new ATOM 0 HD2 ARG A 17 19.963 18.979 13.414 1.00 0.00 H new ATOM 0 HD3 ARG A 17 18.422 19.731 13.774 1.00 0.00 H new ATOM 0 HE ARG A 17 20.294 21.497 14.834 1.00 0.00 H new ATOM 0 HH11 ARG A 17 19.888 20.075 11.554 1.00 0.00 H new ATOM 0 HH12 ARG A 17 20.500 21.536 10.771 1.00 0.00 H new ATOM 0 HH21 ARG A 17 20.975 23.314 13.797 1.00 0.00 H new ATOM 0 HH22 ARG A 17 21.114 23.363 12.036 1.00 0.00 H new ATOM 240 N TYR A 18 16.399 16.757 17.209 1.00 0.00 N ATOM 241 CA TYR A 18 15.151 16.019 17.223 1.00 0.00 C ATOM 242 C TYR A 18 13.908 16.775 16.776 1.00 0.00 C ATOM 243 O TYR A 18 12.860 16.159 16.596 1.00 0.00 O ATOM 244 CB TYR A 18 14.912 15.479 18.630 1.00 0.00 C ATOM 245 CG TYR A 18 14.387 16.451 19.659 1.00 0.00 C ATOM 246 CD1 TYR A 18 15.061 17.641 19.959 1.00 0.00 C ATOM 247 CD2 TYR A 18 13.274 16.091 20.428 1.00 0.00 C ATOM 248 CE1 TYR A 18 14.610 18.489 20.977 1.00 0.00 C ATOM 249 CE2 TYR A 18 12.836 16.914 21.472 1.00 0.00 C ATOM 250 CZ TYR A 18 13.482 18.137 21.744 1.00 0.00 C ATOM 251 OH TYR A 18 13.064 18.928 22.774 1.00 0.00 O ATOM 0 H TYR A 18 16.257 17.767 17.224 1.00 0.00 H new ATOM 0 HA TYR A 18 15.287 15.235 16.478 1.00 0.00 H new ATOM 0 HB2 TYR A 18 14.209 14.649 18.559 1.00 0.00 H new ATOM 0 HB3 TYR A 18 15.852 15.070 19.000 1.00 0.00 H new ATOM 0 HD1 TYR A 18 15.943 17.909 19.396 1.00 0.00 H new ATOM 0 HD2 TYR A 18 12.749 15.171 20.214 1.00 0.00 H new ATOM 0 HE1 TYR A 18 15.128 19.416 21.175 1.00 0.00 H new ATOM 0 HE2 TYR A 18 11.994 16.609 22.076 1.00 0.00 H new ATOM 0 HH TYR A 18 12.271 18.531 23.190 1.00 0.00 H new ATOM 261 N GLY A 19 13.942 18.104 16.646 1.00 0.00 N ATOM 262 CA GLY A 19 12.764 18.928 16.470 1.00 0.00 C ATOM 263 C GLY A 19 12.035 18.783 15.141 1.00 0.00 C ATOM 264 O GLY A 19 10.794 18.933 15.150 1.00 0.00 O ATOM 265 OXT GLY A 19 12.709 18.624 14.101 1.00 0.00 O ATOM 0 H GLY A 19 14.811 18.639 16.662 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.063 18.699 17.272 1.00 0.00 H new ATOM 0 HA3 GLY A 19 13.055 19.972 16.589 1.00 0.00 H new