USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=4 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+ -177:sc= 0 (180deg=-0.00348) USER MOD Single : A 5 LYS NZ :NH3+ 139:sc= 1.1 (180deg=0.548) 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 17.607 12.043 19.771 1.00 0.00 N ATOM 2 CA GLY A 1 17.357 10.845 18.995 1.00 0.00 C ATOM 3 C GLY A 1 17.307 10.897 17.475 1.00 0.00 C ATOM 4 O GLY A 1 17.445 9.830 16.881 1.00 0.00 O ATOM 0 H2 GLY A 1 17.654 11.799 20.781 1.00 0.00 H new ATOM 0 HA2 GLY A 1 18.127 10.122 19.265 1.00 0.00 H new ATOM 0 HA3 GLY A 1 16.404 10.438 19.333 1.00 0.00 H new ATOM 8 N GLY A 2 17.165 12.059 16.833 1.00 0.00 N ATOM 9 CA GLY A 2 16.998 12.168 15.398 1.00 0.00 C ATOM 10 C GLY A 2 17.277 13.545 14.815 1.00 0.00 C ATOM 11 O GLY A 2 18.407 14.019 14.911 1.00 0.00 O ATOM 0 H GLY A 2 17.164 12.960 17.311 1.00 0.00 H new ATOM 0 HA2 GLY A 2 17.658 11.447 14.916 1.00 0.00 H new ATOM 0 HA3 GLY A 2 15.976 11.884 15.145 1.00 0.00 H new ATOM 15 N VAL A 3 16.228 14.130 14.233 1.00 0.00 N ATOM 16 CA VAL A 3 16.229 15.336 13.429 1.00 0.00 C ATOM 17 C VAL A 3 15.107 16.260 13.880 1.00 0.00 C ATOM 18 O VAL A 3 14.082 15.831 14.405 1.00 0.00 O ATOM 19 CB VAL A 3 16.126 14.992 11.946 1.00 0.00 C ATOM 20 CG1 VAL A 3 14.854 14.225 11.601 1.00 0.00 C ATOM 21 CG2 VAL A 3 16.274 16.218 11.049 1.00 0.00 C ATOM 0 H VAL A 3 15.291 13.738 14.323 1.00 0.00 H new ATOM 0 HA VAL A 3 17.172 15.863 13.571 1.00 0.00 H new ATOM 0 HB VAL A 3 16.969 14.330 11.747 1.00 0.00 H new ATOM 0 HG11 VAL A 3 14.838 14.009 10.533 1.00 0.00 H new ATOM 0 HG12 VAL A 3 14.830 13.290 12.161 1.00 0.00 H new ATOM 0 HG13 VAL A 3 13.984 14.827 11.863 1.00 0.00 H new ATOM 0 HG21 VAL A 3 16.193 15.917 10.005 1.00 0.00 H new ATOM 0 HG22 VAL A 3 15.488 16.936 11.282 1.00 0.00 H new ATOM 0 HG23 VAL A 3 17.247 16.678 11.219 1.00 0.00 H new ATOM 31 N GLY A 4 15.200 17.556 13.573 1.00 0.00 N ATOM 32 CA GLY A 4 14.229 18.574 13.923 1.00 0.00 C ATOM 33 C GLY A 4 14.912 19.927 14.070 1.00 0.00 C ATOM 34 O GLY A 4 16.020 20.110 13.572 1.00 0.00 O ATOM 0 H GLY A 4 15.991 17.932 13.051 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.458 18.630 13.155 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.732 18.307 14.855 1.00 0.00 H new ATOM 38 N LYS A 5 14.246 20.885 14.719 1.00 0.00 N ATOM 39 CA LYS A 5 14.702 22.250 14.882 1.00 0.00 C ATOM 40 C LYS A 5 15.609 22.446 16.088 1.00 0.00 C ATOM 41 O LYS A 5 16.802 22.673 15.898 1.00 0.00 O ATOM 42 CB LYS A 5 13.536 23.234 14.845 1.00 0.00 C ATOM 43 CG LYS A 5 12.759 23.261 13.532 1.00 0.00 C ATOM 44 CD LYS A 5 11.250 23.162 13.737 1.00 0.00 C ATOM 45 CE LYS A 5 10.498 22.290 12.735 1.00 0.00 C ATOM 46 NZ LYS A 5 11.021 20.915 12.718 1.00 0.00 N1+ ATOM 0 H LYS A 5 13.341 20.716 15.159 1.00 0.00 H new ATOM 0 HA LYS A 5 15.335 22.471 14.023 1.00 0.00 H new ATOM 0 HB2 LYS A 5 12.847 22.989 15.653 1.00 0.00 H new ATOM 0 HB3 LYS A 5 13.918 24.235 15.045 1.00 0.00 H new ATOM 0 HG2 LYS A 5 12.989 24.183 12.998 1.00 0.00 H new ATOM 0 HG3 LYS A 5 13.091 22.436 12.902 1.00 0.00 H new ATOM 0 HD2 LYS A 5 11.063 22.775 14.739 1.00 0.00 H new ATOM 0 HD3 LYS A 5 10.831 24.168 13.701 1.00 0.00 H new ATOM 0 HE2 LYS A 5 9.438 22.274 12.988 1.00 0.00 H new ATOM 0 HE3 LYS A 5 10.581 22.724 11.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 10.230 20.243 12.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 11.647 20.792 11.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 11.557 20.737 13.591 1.00 0.00 H new ATOM 60 N ILE A 6 15.085 22.376 17.314 1.00 0.00 N ATOM 61 CA ILE A 6 15.876 22.370 18.529 1.00 0.00 C ATOM 62 C ILE A 6 16.592 21.044 18.746 1.00 0.00 C ATOM 63 O ILE A 6 16.155 19.979 18.317 1.00 0.00 O ATOM 64 CB ILE A 6 15.073 22.727 19.777 1.00 0.00 C ATOM 65 CG1 ILE A 6 13.953 21.761 20.151 1.00 0.00 C ATOM 66 CG2 ILE A 6 14.522 24.148 19.702 1.00 0.00 C ATOM 67 CD1 ILE A 6 13.685 21.769 21.653 1.00 0.00 C ATOM 0 H ILE A 6 14.081 22.321 17.484 1.00 0.00 H new ATOM 0 HA ILE A 6 16.620 23.153 18.378 1.00 0.00 H new ATOM 0 HB ILE A 6 15.807 22.644 20.579 1.00 0.00 H new ATOM 0 HG12 ILE A 6 13.043 22.033 19.617 1.00 0.00 H new ATOM 0 HG13 ILE A 6 14.220 20.753 19.833 1.00 0.00 H new ATOM 0 HG21 ILE A 6 13.956 24.367 20.607 1.00 0.00 H new ATOM 0 HG22 ILE A 6 15.347 24.854 19.610 1.00 0.00 H new ATOM 0 HG23 ILE A 6 13.868 24.239 18.835 1.00 0.00 H new ATOM 0 HD11 ILE A 6 12.881 21.069 21.883 1.00 0.00 H new ATOM 0 HD12 ILE A 6 14.588 21.472 22.185 1.00 0.00 H new ATOM 0 HD13 ILE A 6 13.393 22.772 21.965 1.00 0.00 H new ATOM 79 N ILE A 7 17.672 21.083 19.529 1.00 0.00 N ATOM 80 CA ILE A 7 18.592 20.005 19.828 1.00 0.00 C ATOM 81 C ILE A 7 18.036 18.917 20.737 1.00 0.00 C ATOM 82 O ILE A 7 17.294 19.165 21.684 1.00 0.00 O ATOM 83 CB ILE A 7 19.844 20.652 20.413 1.00 0.00 C ATOM 84 CG1 ILE A 7 21.089 19.772 20.349 1.00 0.00 C ATOM 85 CG2 ILE A 7 19.623 21.224 21.810 1.00 0.00 C ATOM 86 CD1 ILE A 7 21.753 19.711 18.976 1.00 0.00 C ATOM 0 H ILE A 7 17.940 21.944 20.005 1.00 0.00 H new ATOM 0 HA ILE A 7 18.806 19.464 18.906 1.00 0.00 H new ATOM 0 HB ILE A 7 20.045 21.495 19.752 1.00 0.00 H new ATOM 0 HG12 ILE A 7 21.816 20.140 21.074 1.00 0.00 H new ATOM 0 HG13 ILE A 7 20.819 18.761 20.653 1.00 0.00 H new ATOM 0 HG21 ILE A 7 20.550 21.670 22.171 1.00 0.00 H new ATOM 0 HG22 ILE A 7 18.844 21.986 21.772 1.00 0.00 H new ATOM 0 HG23 ILE A 7 19.317 20.425 22.486 1.00 0.00 H new ATOM 0 HD11 ILE A 7 22.629 19.064 19.024 1.00 0.00 H new ATOM 0 HD12 ILE A 7 21.047 19.313 18.248 1.00 0.00 H new ATOM 0 HD13 ILE A 7 22.058 20.713 18.675 1.00 0.00 H new ATOM 98 N GLU A 8 18.397 17.658 20.480 1.00 0.00 N ATOM 99 CA GLU A 8 18.139 16.454 21.245 1.00 0.00 C ATOM 100 C GLU A 8 19.401 16.002 21.968 1.00 0.00 C ATOM 101 O GLU A 8 19.302 15.335 22.995 1.00 0.00 O ATOM 102 CB GLU A 8 17.615 15.373 20.304 1.00 0.00 C ATOM 103 CG GLU A 8 17.113 14.099 20.976 1.00 0.00 C ATOM 104 CD GLU A 8 16.735 13.038 19.952 1.00 0.00 C ATOM 105 OE1 GLU A 8 15.793 13.280 19.166 1.00 0.00 O ATOM 0 H GLU A 8 18.934 17.444 19.640 1.00 0.00 H new ATOM 0 HA GLU A 8 17.385 16.653 22.007 1.00 0.00 H new ATOM 0 HB2 GLU A 8 16.802 15.795 19.713 1.00 0.00 H new ATOM 0 HB3 GLU A 8 18.410 15.106 19.608 1.00 0.00 H new ATOM 0 HG2 GLU A 8 17.885 13.708 21.638 1.00 0.00 H new ATOM 0 HG3 GLU A 8 16.248 14.331 21.597 1.00 0.00 H new ATOM 112 N TYR A 9 20.595 16.377 21.503 1.00 0.00 N ATOM 113 CA TYR A 9 21.907 15.898 21.888 1.00 0.00 C ATOM 114 C TYR A 9 22.125 15.721 23.384 1.00 0.00 C ATOM 115 O TYR A 9 22.580 14.646 23.770 1.00 0.00 O ATOM 116 CB TYR A 9 22.921 16.854 21.268 1.00 0.00 C ATOM 117 CG TYR A 9 24.305 16.277 21.090 1.00 0.00 C ATOM 118 CD1 TYR A 9 24.767 15.981 19.802 1.00 0.00 C ATOM 119 CD2 TYR A 9 25.147 16.169 22.203 1.00 0.00 C ATOM 120 CE1 TYR A 9 26.079 15.525 19.628 1.00 0.00 C ATOM 121 CE2 TYR A 9 26.468 15.737 22.035 1.00 0.00 C ATOM 122 CZ TYR A 9 26.949 15.482 20.735 1.00 0.00 C ATOM 123 OH TYR A 9 28.269 15.210 20.526 1.00 0.00 O ATOM 0 H TYR A 9 20.664 17.092 20.779 1.00 0.00 H new ATOM 0 HA TYR A 9 22.025 14.881 21.513 1.00 0.00 H new ATOM 0 HB2 TYR A 9 22.549 17.176 20.296 1.00 0.00 H new ATOM 0 HB3 TYR A 9 22.991 17.744 21.894 1.00 0.00 H new ATOM 0 HD1 TYR A 9 24.116 16.104 18.949 1.00 0.00 H new ATOM 0 HD2 TYR A 9 24.779 16.418 23.187 1.00 0.00 H new ATOM 0 HE1 TYR A 9 26.421 15.209 18.654 1.00 0.00 H new ATOM 0 HE2 TYR A 9 27.111 15.601 22.892 1.00 0.00 H new ATOM 0 HH TYR A 9 28.744 15.215 21.383 1.00 0.00 H new ATOM 133 N PHE A 10 21.802 16.694 24.239 1.00 0.00 N ATOM 134 CA PHE A 10 22.038 16.687 25.668 1.00 0.00 C ATOM 135 C PHE A 10 21.287 15.601 26.425 1.00 0.00 C ATOM 136 O PHE A 10 21.644 15.295 27.560 1.00 0.00 O ATOM 137 CB PHE A 10 21.726 18.072 26.230 1.00 0.00 C ATOM 138 CG PHE A 10 20.299 18.347 26.639 1.00 0.00 C ATOM 139 CD1 PHE A 10 20.016 18.670 27.971 1.00 0.00 C ATOM 140 CD2 PHE A 10 19.269 18.247 25.696 1.00 0.00 C ATOM 141 CE1 PHE A 10 18.700 18.875 28.405 1.00 0.00 C ATOM 142 CE2 PHE A 10 17.951 18.417 26.135 1.00 0.00 C ATOM 143 CZ PHE A 10 17.667 18.712 27.474 1.00 0.00 C ATOM 0 H PHE A 10 21.344 17.550 23.927 1.00 0.00 H new ATOM 0 HA PHE A 10 23.090 16.444 25.816 1.00 0.00 H new ATOM 0 HB2 PHE A 10 22.364 18.235 27.099 1.00 0.00 H new ATOM 0 HB3 PHE A 10 22.011 18.812 25.482 1.00 0.00 H new ATOM 0 HD1 PHE A 10 20.827 18.763 28.678 1.00 0.00 H new ATOM 0 HD2 PHE A 10 19.486 18.044 24.658 1.00 0.00 H new ATOM 0 HE1 PHE A 10 18.488 19.151 29.428 1.00 0.00 H new ATOM 0 HE2 PHE A 10 17.139 18.319 25.429 1.00 0.00 H new ATOM 0 HZ PHE A 10 16.640 18.815 27.792 1.00 0.00 H new ATOM 153 N ILE A 11 20.324 14.934 25.784 1.00 0.00 N ATOM 154 CA ILE A 11 19.588 13.776 26.249 1.00 0.00 C ATOM 155 C ILE A 11 19.609 12.619 25.260 1.00 0.00 C ATOM 156 O ILE A 11 18.772 11.726 25.368 1.00 0.00 O ATOM 157 CB ILE A 11 18.186 14.144 26.725 1.00 0.00 C ATOM 158 CG1 ILE A 11 17.367 14.792 25.612 1.00 0.00 C ATOM 159 CG2 ILE A 11 18.266 15.063 27.941 1.00 0.00 C ATOM 160 CD1 ILE A 11 15.887 14.954 25.944 1.00 0.00 C ATOM 0 H ILE A 11 20.022 15.220 24.853 1.00 0.00 H new ATOM 0 HA ILE A 11 20.117 13.403 27.126 1.00 0.00 H new ATOM 0 HB ILE A 11 17.677 13.224 27.011 1.00 0.00 H new ATOM 0 HG12 ILE A 11 17.788 15.772 25.389 1.00 0.00 H new ATOM 0 HG13 ILE A 11 17.462 14.191 24.708 1.00 0.00 H new ATOM 0 HG21 ILE A 11 17.259 15.318 28.271 1.00 0.00 H new ATOM 0 HG22 ILE A 11 18.794 14.554 28.747 1.00 0.00 H new ATOM 0 HG23 ILE A 11 18.802 15.974 27.674 1.00 0.00 H new ATOM 0 HD11 ILE A 11 15.375 15.422 25.103 1.00 0.00 H new ATOM 0 HD12 ILE A 11 15.448 13.975 26.137 1.00 0.00 H new ATOM 0 HD13 ILE A 11 15.779 15.581 26.829 1.00 0.00 H new ATOM 172 N GLY A 12 20.516 12.624 24.280 1.00 0.00 N ATOM 173 CA GLY A 12 20.505 11.719 23.149 1.00 0.00 C ATOM 174 C GLY A 12 21.869 11.568 22.490 1.00 0.00 C ATOM 175 O GLY A 12 22.074 12.086 21.394 1.00 0.00 O ATOM 0 H GLY A 12 21.297 13.280 24.259 1.00 0.00 H new ATOM 0 HA2 GLY A 12 20.157 10.740 23.478 1.00 0.00 H new ATOM 0 HA3 GLY A 12 19.789 12.079 22.410 1.00 0.00 H new ATOM 179 N GLY A 13 22.768 10.854 23.171 1.00 0.00 N ATOM 180 CA GLY A 13 24.160 10.546 22.915 1.00 0.00 C ATOM 181 C GLY A 13 24.888 11.563 22.048 1.00 0.00 C ATOM 182 O GLY A 13 25.610 12.408 22.572 1.00 0.00 O ATOM 0 H GLY A 13 22.480 10.417 24.047 1.00 0.00 H new ATOM 0 HA2 GLY A 13 24.681 10.463 23.869 1.00 0.00 H new ATOM 0 HA3 GLY A 13 24.219 9.570 22.434 1.00 0.00 H new ATOM 186 N GLY A 14 24.779 11.423 20.724 1.00 0.00 N ATOM 187 CA GLY A 14 25.052 12.441 19.731 1.00 0.00 C ATOM 188 C GLY A 14 24.412 12.144 18.382 1.00 0.00 C ATOM 189 O GLY A 14 25.085 11.705 17.453 1.00 0.00 O ATOM 0 H GLY A 14 24.481 10.543 20.303 1.00 0.00 H new ATOM 0 HA2 GLY A 14 24.689 13.402 20.095 1.00 0.00 H new ATOM 0 HA3 GLY A 14 26.130 12.535 19.602 1.00 0.00 H new ATOM 193 N VAL A 15 23.097 12.360 18.293 1.00 0.00 N ATOM 194 CA VAL A 15 22.370 12.172 17.054 1.00 0.00 C ATOM 195 C VAL A 15 22.056 13.503 16.387 1.00 0.00 C ATOM 196 O VAL A 15 22.368 13.741 15.223 1.00 0.00 O ATOM 197 CB VAL A 15 21.111 11.331 17.252 1.00 0.00 C ATOM 198 CG1 VAL A 15 20.591 10.867 15.895 1.00 0.00 C ATOM 199 CG2 VAL A 15 21.388 10.101 18.111 1.00 0.00 C ATOM 0 H VAL A 15 22.519 12.667 19.075 1.00 0.00 H new ATOM 0 HA VAL A 15 23.021 11.614 16.381 1.00 0.00 H new ATOM 0 HB VAL A 15 20.372 11.952 17.758 1.00 0.00 H new ATOM 0 HG11 VAL A 15 19.692 10.267 16.036 1.00 0.00 H new ATOM 0 HG12 VAL A 15 20.355 11.735 15.280 1.00 0.00 H new ATOM 0 HG13 VAL A 15 21.354 10.267 15.399 1.00 0.00 H new ATOM 0 HG21 VAL A 15 20.470 9.526 18.231 1.00 0.00 H new ATOM 0 HG22 VAL A 15 22.143 9.482 17.627 1.00 0.00 H new ATOM 0 HG23 VAL A 15 21.750 10.415 19.090 1.00 0.00 H new ATOM 209 N GLY A 16 21.389 14.423 17.089 1.00 0.00 N ATOM 210 CA GLY A 16 21.019 15.727 16.576 1.00 0.00 C ATOM 211 C GLY A 16 19.858 16.384 17.308 1.00 0.00 C ATOM 212 O GLY A 16 20.032 16.898 18.411 1.00 0.00 O ATOM 0 H GLY A 16 21.088 14.270 18.052 1.00 0.00 H new ATOM 0 HA2 GLY A 16 21.886 16.385 16.631 1.00 0.00 H new ATOM 0 HA3 GLY A 16 20.759 15.629 15.522 1.00 0.00 H new ATOM 216 N ARG A 17 18.715 16.490 16.627 1.00 0.00 N ATOM 217 CA ARG A 17 17.594 17.353 16.939 1.00 0.00 C ATOM 218 C ARG A 17 16.259 16.647 17.127 1.00 0.00 C ATOM 219 O ARG A 17 16.180 15.445 16.883 1.00 0.00 O ATOM 220 CB ARG A 17 17.496 18.465 15.898 1.00 0.00 C ATOM 221 CG ARG A 17 18.630 19.485 15.946 1.00 0.00 C ATOM 222 CD ARG A 17 19.551 19.413 14.732 1.00 0.00 C ATOM 223 NE ARG A 17 18.889 19.822 13.494 1.00 0.00 N ATOM 224 CZ ARG A 17 19.513 20.023 12.325 1.00 0.00 C ATOM 225 NH1 ARG A 17 20.824 19.777 12.194 1.00 0.00 N1+ ATOM 226 NH2 ARG A 17 18.845 20.478 11.256 1.00 0.00 N ATOM 0 H ARG A 17 18.546 15.934 15.789 1.00 0.00 H new ATOM 0 HA ARG A 17 17.807 17.774 17.922 1.00 0.00 H new ATOM 0 HB2 ARG A 17 17.473 18.014 14.906 1.00 0.00 H new ATOM 0 HB3 ARG A 17 16.549 18.988 16.033 1.00 0.00 H new ATOM 0 HG2 ARG A 17 18.207 20.487 16.015 1.00 0.00 H new ATOM 0 HG3 ARG A 17 19.217 19.324 16.850 1.00 0.00 H new ATOM 0 HD2 ARG A 17 20.419 20.050 14.902 1.00 0.00 H new ATOM 0 HD3 ARG A 17 19.920 18.393 14.622 1.00 0.00 H new ATOM 0 HE ARG A 17 17.879 19.965 13.522 1.00 0.00 H new ATOM 0 HH11 ARG A 17 21.360 19.432 12.990 1.00 0.00 H new ATOM 0 HH12 ARG A 17 21.285 19.935 11.298 1.00 0.00 H new ATOM 0 HH21 ARG A 17 17.847 20.677 11.325 1.00 0.00 H new ATOM 0 HH22 ARG A 17 19.335 20.626 10.374 1.00 0.00 H new ATOM 240 N TYR A 18 15.217 17.358 17.566 1.00 0.00 N ATOM 241 CA TYR A 18 13.860 16.862 17.671 1.00 0.00 C ATOM 242 C TYR A 18 12.772 17.919 17.552 1.00 0.00 C ATOM 243 O TYR A 18 11.592 17.576 17.540 1.00 0.00 O ATOM 244 CB TYR A 18 13.680 16.017 18.930 1.00 0.00 C ATOM 245 CG TYR A 18 13.457 16.678 20.269 1.00 0.00 C ATOM 246 CD1 TYR A 18 14.334 17.641 20.782 1.00 0.00 C ATOM 247 CD2 TYR A 18 12.372 16.252 21.045 1.00 0.00 C ATOM 248 CE1 TYR A 18 14.147 18.194 22.055 1.00 0.00 C ATOM 249 CE2 TYR A 18 12.122 16.860 22.281 1.00 0.00 C ATOM 250 CZ TYR A 18 12.987 17.855 22.779 1.00 0.00 C ATOM 251 OH TYR A 18 12.714 18.425 23.987 1.00 0.00 O ATOM 0 H TYR A 18 15.308 18.328 17.867 1.00 0.00 H new ATOM 0 HA TYR A 18 13.725 16.231 16.792 1.00 0.00 H new ATOM 0 HB2 TYR A 18 12.834 15.353 18.754 1.00 0.00 H new ATOM 0 HB3 TYR A 18 14.565 15.388 19.025 1.00 0.00 H new ATOM 0 HD1 TYR A 18 15.173 17.964 20.183 1.00 0.00 H new ATOM 0 HD2 TYR A 18 11.731 15.458 20.692 1.00 0.00 H new ATOM 0 HE1 TYR A 18 14.879 18.868 22.474 1.00 0.00 H new ATOM 0 HE2 TYR A 18 11.258 16.564 22.858 1.00 0.00 H new ATOM 0 HH TYR A 18 11.870 18.067 24.334 1.00 0.00 H new ATOM 261 N GLY A 19 13.103 19.212 17.510 1.00 0.00 N ATOM 262 CA GLY A 19 12.168 20.317 17.578 1.00 0.00 C ATOM 263 C GLY A 19 11.113 20.364 16.483 1.00 0.00 C ATOM 264 O GLY A 19 11.538 20.253 15.312 1.00 0.00 O ATOM 265 OXT GLY A 19 9.901 20.463 16.772 1.00 0.00 O ATOM 0 H GLY A 19 14.071 19.521 17.424 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.661 20.280 18.542 1.00 0.00 H new ATOM 0 HA3 GLY A 19 12.734 21.248 17.551 1.00 0.00 H new