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 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 167:sc= 0.832 (180deg=0.479) 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 17.847 11.680 18.930 1.00 0.00 N ATOM 2 CA GLY A 1 17.144 10.625 18.227 1.00 0.00 C ATOM 3 C GLY A 1 17.180 10.646 16.706 1.00 0.00 C ATOM 4 O GLY A 1 17.333 9.587 16.102 1.00 0.00 O ATOM 0 H2 GLY A 1 17.741 11.544 19.956 1.00 0.00 H new ATOM 0 HA2 GLY A 1 17.552 9.670 18.559 1.00 0.00 H new ATOM 0 HA3 GLY A 1 16.100 10.652 18.539 1.00 0.00 H new ATOM 8 N GLY A 2 17.093 11.805 16.050 1.00 0.00 N ATOM 9 CA GLY A 2 17.009 11.852 14.604 1.00 0.00 C ATOM 10 C GLY A 2 17.264 13.216 13.979 1.00 0.00 C ATOM 11 O GLY A 2 18.180 13.932 14.379 1.00 0.00 O ATOM 0 H GLY A 2 17.079 12.718 16.504 1.00 0.00 H new ATOM 0 HA2 GLY A 2 17.727 11.143 14.192 1.00 0.00 H new ATOM 0 HA3 GLY A 2 16.018 11.513 14.303 1.00 0.00 H new ATOM 15 N VAL A 3 16.546 13.521 12.896 1.00 0.00 N ATOM 16 CA VAL A 3 16.531 14.769 12.160 1.00 0.00 C ATOM 17 C VAL A 3 15.312 15.565 12.607 1.00 0.00 C ATOM 18 O VAL A 3 14.261 14.973 12.845 1.00 0.00 O ATOM 19 CB VAL A 3 16.520 14.444 10.670 1.00 0.00 C ATOM 20 CG1 VAL A 3 16.271 15.634 9.748 1.00 0.00 C ATOM 21 CG2 VAL A 3 17.853 13.839 10.237 1.00 0.00 C ATOM 0 H VAL A 3 15.910 12.838 12.484 1.00 0.00 H new ATOM 0 HA VAL A 3 17.413 15.379 12.354 1.00 0.00 H new ATOM 0 HB VAL A 3 15.686 13.750 10.566 1.00 0.00 H new ATOM 0 HG11 VAL A 3 16.282 15.299 8.711 1.00 0.00 H new ATOM 0 HG12 VAL A 3 15.301 16.075 9.977 1.00 0.00 H new ATOM 0 HG13 VAL A 3 17.052 16.379 9.897 1.00 0.00 H new ATOM 0 HG21 VAL A 3 17.822 13.615 9.171 1.00 0.00 H new ATOM 0 HG22 VAL A 3 18.656 14.549 10.436 1.00 0.00 H new ATOM 0 HG23 VAL A 3 18.034 12.920 10.795 1.00 0.00 H new ATOM 31 N GLY A 4 15.426 16.890 12.725 1.00 0.00 N ATOM 32 CA GLY A 4 14.437 17.782 13.296 1.00 0.00 C ATOM 33 C GLY A 4 14.947 19.186 13.584 1.00 0.00 C ATOM 34 O GLY A 4 16.076 19.541 13.253 1.00 0.00 O ATOM 0 H GLY A 4 16.257 17.387 12.405 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.590 17.849 12.614 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.065 17.346 14.224 1.00 0.00 H new ATOM 38 N LYS A 5 14.116 20.001 14.239 1.00 0.00 N ATOM 39 CA LYS A 5 14.401 21.373 14.607 1.00 0.00 C ATOM 40 C LYS A 5 15.148 21.569 15.918 1.00 0.00 C ATOM 41 O LYS A 5 16.069 22.383 15.934 1.00 0.00 O ATOM 42 CB LYS A 5 13.084 22.140 14.683 1.00 0.00 C ATOM 43 CG LYS A 5 12.262 22.095 13.399 1.00 0.00 C ATOM 44 CD LYS A 5 10.843 22.593 13.659 1.00 0.00 C ATOM 45 CE LYS A 5 9.800 21.848 12.833 1.00 0.00 C ATOM 46 NZ LYS A 5 9.776 20.423 13.199 1.00 0.00 N1+ ATOM 0 H LYS A 5 13.188 19.701 14.536 1.00 0.00 H new ATOM 0 HA LYS A 5 15.071 21.745 13.832 1.00 0.00 H new ATOM 0 HB2 LYS A 5 12.486 21.734 15.499 1.00 0.00 H new ATOM 0 HB3 LYS A 5 13.296 23.180 14.930 1.00 0.00 H new ATOM 0 HG2 LYS A 5 12.736 22.710 12.634 1.00 0.00 H new ATOM 0 HG3 LYS A 5 12.232 21.076 13.014 1.00 0.00 H new ATOM 0 HD2 LYS A 5 10.611 22.480 14.718 1.00 0.00 H new ATOM 0 HD3 LYS A 5 10.788 23.658 13.432 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.816 22.288 12.996 1.00 0.00 H new ATOM 0 HE3 LYS A 5 10.025 21.953 11.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.927 19.976 12.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 10.624 19.954 12.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 9.760 20.331 14.235 1.00 0.00 H new ATOM 60 N ILE A 6 14.759 20.872 16.989 1.00 0.00 N ATOM 61 CA ILE A 6 15.153 21.112 18.362 1.00 0.00 C ATOM 62 C ILE A 6 16.186 20.093 18.819 1.00 0.00 C ATOM 63 O ILE A 6 16.051 18.896 18.576 1.00 0.00 O ATOM 64 CB ILE A 6 13.902 21.182 19.234 1.00 0.00 C ATOM 65 CG1 ILE A 6 13.034 19.933 19.105 1.00 0.00 C ATOM 66 CG2 ILE A 6 13.086 22.421 18.878 1.00 0.00 C ATOM 67 CD1 ILE A 6 11.852 19.881 20.070 1.00 0.00 C ATOM 0 H ILE A 6 14.122 20.079 16.906 1.00 0.00 H new ATOM 0 HA ILE A 6 15.656 22.075 18.455 1.00 0.00 H new ATOM 0 HB ILE A 6 14.233 21.243 20.271 1.00 0.00 H new ATOM 0 HG12 ILE A 6 12.656 19.872 18.084 1.00 0.00 H new ATOM 0 HG13 ILE A 6 13.658 19.054 19.267 1.00 0.00 H new ATOM 0 HG21 ILE A 6 12.195 22.463 19.505 1.00 0.00 H new ATOM 0 HG22 ILE A 6 13.689 23.314 19.044 1.00 0.00 H new ATOM 0 HG23 ILE A 6 12.790 22.373 17.830 1.00 0.00 H new ATOM 0 HD11 ILE A 6 11.291 18.961 19.909 1.00 0.00 H new ATOM 0 HD12 ILE A 6 12.219 19.907 21.096 1.00 0.00 H new ATOM 0 HD13 ILE A 6 11.202 20.738 19.895 1.00 0.00 H new ATOM 79 N ILE A 7 17.252 20.582 19.457 1.00 0.00 N ATOM 80 CA ILE A 7 18.508 19.906 19.715 1.00 0.00 C ATOM 81 C ILE A 7 18.414 18.683 20.615 1.00 0.00 C ATOM 82 O ILE A 7 18.059 18.765 21.789 1.00 0.00 O ATOM 83 CB ILE A 7 19.508 20.962 20.177 1.00 0.00 C ATOM 84 CG1 ILE A 7 20.961 20.496 20.217 1.00 0.00 C ATOM 85 CG2 ILE A 7 19.180 21.513 21.562 1.00 0.00 C ATOM 86 CD1 ILE A 7 21.517 20.059 18.865 1.00 0.00 C ATOM 0 H ILE A 7 17.251 21.531 19.831 1.00 0.00 H new ATOM 0 HA ILE A 7 18.860 19.448 18.791 1.00 0.00 H new ATOM 0 HB ILE A 7 19.409 21.733 19.413 1.00 0.00 H new ATOM 0 HG12 ILE A 7 21.579 21.305 20.607 1.00 0.00 H new ATOM 0 HG13 ILE A 7 21.045 19.665 20.917 1.00 0.00 H new ATOM 0 HG21 ILE A 7 19.923 22.260 21.842 1.00 0.00 H new ATOM 0 HG22 ILE A 7 18.192 21.972 21.546 1.00 0.00 H new ATOM 0 HG23 ILE A 7 19.191 20.701 22.289 1.00 0.00 H new ATOM 0 HD11 ILE A 7 22.554 19.743 18.983 1.00 0.00 H new ATOM 0 HD12 ILE A 7 20.926 19.228 18.480 1.00 0.00 H new ATOM 0 HD13 ILE A 7 21.469 20.893 18.165 1.00 0.00 H new ATOM 98 N GLU A 8 18.762 17.500 20.102 1.00 0.00 N ATOM 99 CA GLU A 8 18.740 16.217 20.774 1.00 0.00 C ATOM 100 C GLU A 8 20.092 15.847 21.367 1.00 0.00 C ATOM 101 O GLU A 8 20.110 15.041 22.294 1.00 0.00 O ATOM 102 CB GLU A 8 18.285 15.159 19.772 1.00 0.00 C ATOM 103 CG GLU A 8 17.891 13.771 20.270 1.00 0.00 C ATOM 104 CD GLU A 8 17.367 12.909 19.130 1.00 0.00 C ATOM 105 OE1 GLU A 8 16.508 13.380 18.354 1.00 0.00 O ATOM 0 H GLU A 8 19.088 17.418 19.139 1.00 0.00 H new ATOM 0 HA GLU A 8 18.046 16.275 21.612 1.00 0.00 H new ATOM 0 HB2 GLU A 8 17.430 15.567 19.232 1.00 0.00 H new ATOM 0 HB3 GLU A 8 19.088 15.030 19.047 1.00 0.00 H new ATOM 0 HG2 GLU A 8 18.753 13.288 20.729 1.00 0.00 H new ATOM 0 HG3 GLU A 8 17.127 13.861 21.043 1.00 0.00 H new ATOM 112 N TYR A 9 21.195 16.424 20.884 1.00 0.00 N ATOM 113 CA TYR A 9 22.560 16.084 21.234 1.00 0.00 C ATOM 114 C TYR A 9 22.721 16.030 22.747 1.00 0.00 C ATOM 115 O TYR A 9 23.226 15.043 23.276 1.00 0.00 O ATOM 116 CB TYR A 9 23.534 17.009 20.509 1.00 0.00 C ATOM 117 CG TYR A 9 24.638 17.609 21.346 1.00 0.00 C ATOM 118 CD1 TYR A 9 25.634 16.806 21.913 1.00 0.00 C ATOM 119 CD2 TYR A 9 24.646 18.979 21.633 1.00 0.00 C ATOM 120 CE1 TYR A 9 26.571 17.353 22.799 1.00 0.00 C ATOM 121 CE2 TYR A 9 25.596 19.529 22.502 1.00 0.00 C ATOM 122 CZ TYR A 9 26.620 18.737 23.059 1.00 0.00 C ATOM 123 OH TYR A 9 27.510 19.302 23.923 1.00 0.00 O ATOM 0 H TYR A 9 21.148 17.181 20.202 1.00 0.00 H new ATOM 0 HA TYR A 9 22.807 15.080 20.888 1.00 0.00 H new ATOM 0 HB2 TYR A 9 23.990 16.452 19.691 1.00 0.00 H new ATOM 0 HB3 TYR A 9 22.964 17.823 20.061 1.00 0.00 H new ATOM 0 HD1 TYR A 9 25.681 15.756 21.665 1.00 0.00 H new ATOM 0 HD2 TYR A 9 23.908 19.622 21.177 1.00 0.00 H new ATOM 0 HE1 TYR A 9 27.273 16.698 23.295 1.00 0.00 H new ATOM 0 HE2 TYR A 9 25.543 20.579 22.750 1.00 0.00 H new ATOM 0 HH TYR A 9 27.369 20.271 23.951 1.00 0.00 H new ATOM 133 N PHE A 10 22.227 17.039 23.468 1.00 0.00 N ATOM 134 CA PHE A 10 22.347 17.229 24.899 1.00 0.00 C ATOM 135 C PHE A 10 21.784 16.111 25.765 1.00 0.00 C ATOM 136 O PHE A 10 22.188 16.023 26.923 1.00 0.00 O ATOM 137 CB PHE A 10 21.778 18.584 25.309 1.00 0.00 C ATOM 138 CG PHE A 10 20.297 18.709 25.576 1.00 0.00 C ATOM 139 CD1 PHE A 10 19.836 19.312 26.752 1.00 0.00 C ATOM 140 CD2 PHE A 10 19.375 18.296 24.607 1.00 0.00 C ATOM 141 CE1 PHE A 10 18.464 19.470 26.979 1.00 0.00 C ATOM 142 CE2 PHE A 10 18.002 18.415 24.849 1.00 0.00 C ATOM 143 CZ PHE A 10 17.543 19.024 26.024 1.00 0.00 C ATOM 0 H PHE A 10 21.698 17.792 23.028 1.00 0.00 H new ATOM 0 HA PHE A 10 23.419 17.200 25.094 1.00 0.00 H new ATOM 0 HB2 PHE A 10 22.302 18.901 26.211 1.00 0.00 H new ATOM 0 HB3 PHE A 10 22.032 19.298 24.525 1.00 0.00 H new ATOM 0 HD1 PHE A 10 20.545 19.658 27.490 1.00 0.00 H new ATOM 0 HD2 PHE A 10 19.724 17.885 23.671 1.00 0.00 H new ATOM 0 HE1 PHE A 10 18.116 19.935 27.890 1.00 0.00 H new ATOM 0 HE2 PHE A 10 17.294 18.036 24.127 1.00 0.00 H new ATOM 0 HZ PHE A 10 16.484 19.149 26.192 1.00 0.00 H new ATOM 153 N ILE A 11 20.924 15.237 25.236 1.00 0.00 N ATOM 154 CA ILE A 11 20.331 14.110 25.927 1.00 0.00 C ATOM 155 C ILE A 11 20.400 12.803 25.150 1.00 0.00 C ATOM 156 O ILE A 11 20.020 11.768 25.692 1.00 0.00 O ATOM 157 CB ILE A 11 18.879 14.435 26.266 1.00 0.00 C ATOM 158 CG1 ILE A 11 18.037 14.673 25.016 1.00 0.00 C ATOM 159 CG2 ILE A 11 18.855 15.525 27.334 1.00 0.00 C ATOM 160 CD1 ILE A 11 16.567 14.887 25.362 1.00 0.00 C ATOM 0 H ILE A 11 20.613 15.307 24.267 1.00 0.00 H new ATOM 0 HA ILE A 11 20.918 13.954 26.832 1.00 0.00 H new ATOM 0 HB ILE A 11 18.377 13.576 26.712 1.00 0.00 H new ATOM 0 HG12 ILE A 11 18.416 15.544 24.482 1.00 0.00 H new ATOM 0 HG13 ILE A 11 18.133 13.820 24.344 1.00 0.00 H new ATOM 0 HG21 ILE A 11 17.822 15.766 27.585 1.00 0.00 H new ATOM 0 HG22 ILE A 11 19.372 15.172 28.226 1.00 0.00 H new ATOM 0 HG23 ILE A 11 19.354 16.417 26.955 1.00 0.00 H new ATOM 0 HD11 ILE A 11 15.998 15.053 24.447 1.00 0.00 H new ATOM 0 HD12 ILE A 11 16.181 14.005 25.874 1.00 0.00 H new ATOM 0 HD13 ILE A 11 16.469 15.756 26.013 1.00 0.00 H new ATOM 172 N GLY A 12 20.801 12.824 23.877 1.00 0.00 N ATOM 173 CA GLY A 12 20.778 11.763 22.890 1.00 0.00 C ATOM 174 C GLY A 12 22.154 11.505 22.293 1.00 0.00 C ATOM 175 O GLY A 12 22.295 11.354 21.082 1.00 0.00 O ATOM 0 H GLY A 12 21.189 13.679 23.479 1.00 0.00 H new ATOM 0 HA2 GLY A 12 20.406 10.848 23.351 1.00 0.00 H new ATOM 0 HA3 GLY A 12 20.081 12.025 22.094 1.00 0.00 H new ATOM 179 N GLY A 13 23.181 11.531 23.146 1.00 0.00 N ATOM 180 CA GLY A 13 24.593 11.368 22.867 1.00 0.00 C ATOM 181 C GLY A 13 25.124 12.488 21.984 1.00 0.00 C ATOM 182 O GLY A 13 25.737 13.450 22.442 1.00 0.00 O ATOM 0 H GLY A 13 23.019 11.682 24.142 1.00 0.00 H new ATOM 0 HA2 GLY A 13 25.149 11.348 23.804 1.00 0.00 H new ATOM 0 HA3 GLY A 13 24.759 10.408 22.377 1.00 0.00 H new ATOM 186 N GLY A 14 24.903 12.369 20.673 1.00 0.00 N ATOM 187 CA GLY A 14 25.206 13.343 19.643 1.00 0.00 C ATOM 188 C GLY A 14 24.427 13.197 18.344 1.00 0.00 C ATOM 189 O GLY A 14 24.893 13.648 17.300 1.00 0.00 O ATOM 0 H GLY A 14 24.477 11.527 20.285 1.00 0.00 H new ATOM 0 HA2 GLY A 14 25.021 14.339 20.046 1.00 0.00 H new ATOM 0 HA3 GLY A 14 26.270 13.284 19.415 1.00 0.00 H new ATOM 193 N VAL A 15 23.250 12.566 18.354 1.00 0.00 N ATOM 194 CA VAL A 15 22.516 12.160 17.172 1.00 0.00 C ATOM 195 C VAL A 15 22.038 13.340 16.337 1.00 0.00 C ATOM 196 O VAL A 15 22.463 13.471 15.191 1.00 0.00 O ATOM 197 CB VAL A 15 21.395 11.170 17.472 1.00 0.00 C ATOM 198 CG1 VAL A 15 20.597 10.805 16.224 1.00 0.00 C ATOM 199 CG2 VAL A 15 22.014 9.863 17.960 1.00 0.00 C ATOM 0 H VAL A 15 22.772 12.319 19.221 1.00 0.00 H new ATOM 0 HA VAL A 15 23.236 11.621 16.556 1.00 0.00 H new ATOM 0 HB VAL A 15 20.742 11.642 18.207 1.00 0.00 H new ATOM 0 HG11 VAL A 15 19.811 10.098 16.489 1.00 0.00 H new ATOM 0 HG12 VAL A 15 20.149 11.705 15.803 1.00 0.00 H new ATOM 0 HG13 VAL A 15 21.260 10.351 15.488 1.00 0.00 H new ATOM 0 HG21 VAL A 15 21.223 9.145 18.179 1.00 0.00 H new ATOM 0 HG22 VAL A 15 22.667 9.459 17.187 1.00 0.00 H new ATOM 0 HG23 VAL A 15 22.594 10.050 18.864 1.00 0.00 H new ATOM 209 N GLY A 16 21.168 14.215 16.846 1.00 0.00 N ATOM 210 CA GLY A 16 20.635 15.298 16.045 1.00 0.00 C ATOM 211 C GLY A 16 19.541 16.097 16.738 1.00 0.00 C ATOM 212 O GLY A 16 19.867 16.879 17.628 1.00 0.00 O ATOM 0 H GLY A 16 20.824 14.188 17.806 1.00 0.00 H new ATOM 0 HA2 GLY A 16 21.448 15.972 15.776 1.00 0.00 H new ATOM 0 HA3 GLY A 16 20.239 14.889 15.116 1.00 0.00 H new ATOM 216 N ARG A 17 18.288 15.894 16.325 1.00 0.00 N ATOM 217 CA ARG A 17 17.125 16.659 16.727 1.00 0.00 C ATOM 218 C ARG A 17 15.829 15.865 16.806 1.00 0.00 C ATOM 219 O ARG A 17 15.645 14.873 16.103 1.00 0.00 O ATOM 220 CB ARG A 17 16.926 17.797 15.729 1.00 0.00 C ATOM 221 CG ARG A 17 17.937 18.937 15.813 1.00 0.00 C ATOM 222 CD ARG A 17 19.076 18.806 14.807 1.00 0.00 C ATOM 223 NE ARG A 17 20.101 19.826 15.029 1.00 0.00 N ATOM 224 CZ ARG A 17 21.284 19.932 14.409 1.00 0.00 C ATOM 225 NH1 ARG A 17 21.635 19.079 13.437 1.00 0.00 N1+ ATOM 226 NH2 ARG A 17 22.137 20.905 14.756 1.00 0.00 N ATOM 0 H ARG A 17 18.054 15.151 15.667 1.00 0.00 H new ATOM 0 HA ARG A 17 17.331 17.009 17.738 1.00 0.00 H new ATOM 0 HB2 ARG A 17 16.958 17.382 14.722 1.00 0.00 H new ATOM 0 HB3 ARG A 17 15.928 18.210 15.872 1.00 0.00 H new ATOM 0 HG2 ARG A 17 17.422 19.883 15.648 1.00 0.00 H new ATOM 0 HG3 ARG A 17 18.353 18.972 16.820 1.00 0.00 H new ATOM 0 HD2 ARG A 17 19.523 17.815 14.887 1.00 0.00 H new ATOM 0 HD3 ARG A 17 18.682 18.897 13.795 1.00 0.00 H new ATOM 0 HE ARG A 17 19.892 20.534 15.733 1.00 0.00 H new ATOM 0 HH11 ARG A 17 20.997 18.333 13.158 1.00 0.00 H new ATOM 0 HH12 ARG A 17 22.540 19.175 12.976 1.00 0.00 H new ATOM 0 HH21 ARG A 17 21.886 21.565 15.492 1.00 0.00 H new ATOM 0 HH22 ARG A 17 23.038 20.986 14.284 1.00 0.00 H new ATOM 240 N TYR A 18 14.897 16.342 17.635 1.00 0.00 N ATOM 241 CA TYR A 18 13.769 15.580 18.130 1.00 0.00 C ATOM 242 C TYR A 18 12.350 16.113 17.993 1.00 0.00 C ATOM 243 O TYR A 18 11.418 15.510 18.521 1.00 0.00 O ATOM 244 CB TYR A 18 14.021 15.170 19.578 1.00 0.00 C ATOM 245 CG TYR A 18 13.926 16.245 20.634 1.00 0.00 C ATOM 246 CD1 TYR A 18 12.787 16.341 21.442 1.00 0.00 C ATOM 247 CD2 TYR A 18 14.988 17.139 20.816 1.00 0.00 C ATOM 248 CE1 TYR A 18 12.692 17.358 22.400 1.00 0.00 C ATOM 249 CE2 TYR A 18 14.891 18.144 21.785 1.00 0.00 C ATOM 250 CZ TYR A 18 13.732 18.293 22.572 1.00 0.00 C ATOM 251 OH TYR A 18 13.572 19.354 23.415 1.00 0.00 O ATOM 0 H TYR A 18 14.916 17.300 17.986 1.00 0.00 H new ATOM 0 HA TYR A 18 13.753 14.750 17.424 1.00 0.00 H new ATOM 0 HB2 TYR A 18 13.310 14.384 19.833 1.00 0.00 H new ATOM 0 HB3 TYR A 18 15.017 14.730 19.635 1.00 0.00 H new ATOM 0 HD1 TYR A 18 11.982 15.631 21.327 1.00 0.00 H new ATOM 0 HD2 TYR A 18 15.879 17.053 20.211 1.00 0.00 H new ATOM 0 HE1 TYR A 18 11.808 17.427 23.017 1.00 0.00 H new ATOM 0 HE2 TYR A 18 15.721 18.819 21.932 1.00 0.00 H new ATOM 0 HH TYR A 18 14.387 19.898 23.415 1.00 0.00 H new ATOM 261 N GLY A 19 12.146 17.220 17.274 1.00 0.00 N ATOM 262 CA GLY A 19 10.852 17.846 17.091 1.00 0.00 C ATOM 263 C GLY A 19 10.772 18.844 15.946 1.00 0.00 C ATOM 264 O GLY A 19 11.786 19.030 15.239 1.00 0.00 O ATOM 265 OXT GLY A 19 9.671 19.397 15.732 1.00 0.00 O ATOM 0 H GLY A 19 12.901 17.711 16.795 1.00 0.00 H new ATOM 0 HA2 GLY A 19 10.109 17.066 16.925 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.578 18.355 18.015 1.00 0.00 H new TER 269 GLY A 19