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+ 156:sc= 1.07 (180deg=0.203) 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 16.870 12.526 18.890 1.00 0.00 N ATOM 2 CA GLY A 1 16.192 11.638 17.967 1.00 0.00 C ATOM 3 C GLY A 1 17.052 11.271 16.767 1.00 0.00 C ATOM 4 O GLY A 1 17.533 10.146 16.648 1.00 0.00 O ATOM 0 H3 GLY A 1 16.240 12.744 19.688 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.901 10.728 18.492 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.275 12.113 17.620 1.00 0.00 H new ATOM 8 N GLY A 2 17.319 12.282 15.938 1.00 0.00 N ATOM 9 CA GLY A 2 18.283 12.328 14.857 1.00 0.00 C ATOM 10 C GLY A 2 18.096 13.492 13.894 1.00 0.00 C ATOM 11 O GLY A 2 19.046 14.223 13.624 1.00 0.00 O ATOM 0 H GLY A 2 16.816 13.165 16.021 1.00 0.00 H new ATOM 0 HA2 GLY A 2 19.285 12.382 15.283 1.00 0.00 H new ATOM 0 HA3 GLY A 2 18.225 11.395 14.296 1.00 0.00 H new ATOM 15 N VAL A 3 16.864 13.714 13.430 1.00 0.00 N ATOM 16 CA VAL A 3 16.457 14.762 12.516 1.00 0.00 C ATOM 17 C VAL A 3 15.422 15.684 13.146 1.00 0.00 C ATOM 18 O VAL A 3 14.487 15.225 13.797 1.00 0.00 O ATOM 19 CB VAL A 3 15.966 14.154 11.206 1.00 0.00 C ATOM 20 CG1 VAL A 3 14.770 13.217 11.349 1.00 0.00 C ATOM 21 CG2 VAL A 3 15.615 15.177 10.130 1.00 0.00 C ATOM 0 H VAL A 3 16.080 13.123 13.706 1.00 0.00 H new ATOM 0 HA VAL A 3 17.324 15.383 12.292 1.00 0.00 H new ATOM 0 HB VAL A 3 16.839 13.580 10.894 1.00 0.00 H new ATOM 0 HG11 VAL A 3 14.490 12.832 10.368 1.00 0.00 H new ATOM 0 HG12 VAL A 3 15.035 12.386 12.003 1.00 0.00 H new ATOM 0 HG13 VAL A 3 13.930 13.763 11.778 1.00 0.00 H new ATOM 0 HG21 VAL A 3 15.275 14.659 9.233 1.00 0.00 H new ATOM 0 HG22 VAL A 3 14.822 15.831 10.494 1.00 0.00 H new ATOM 0 HG23 VAL A 3 16.496 15.773 9.893 1.00 0.00 H new ATOM 31 N GLY A 4 15.569 16.994 12.934 1.00 0.00 N ATOM 32 CA GLY A 4 14.667 17.982 13.488 1.00 0.00 C ATOM 33 C GLY A 4 15.181 19.414 13.546 1.00 0.00 C ATOM 34 O GLY A 4 16.232 19.738 12.999 1.00 0.00 O ATOM 0 H GLY A 4 16.321 17.391 12.371 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.749 17.973 12.901 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.402 17.673 14.499 1.00 0.00 H new ATOM 38 N LYS A 5 14.441 20.302 14.214 1.00 0.00 N ATOM 39 CA LYS A 5 14.696 21.705 14.472 1.00 0.00 C ATOM 40 C LYS A 5 15.724 21.959 15.566 1.00 0.00 C ATOM 41 O LYS A 5 16.696 22.673 15.327 1.00 0.00 O ATOM 42 CB LYS A 5 13.428 22.471 14.837 1.00 0.00 C ATOM 43 CG LYS A 5 12.369 22.523 13.739 1.00 0.00 C ATOM 44 CD LYS A 5 11.061 23.105 14.266 1.00 0.00 C ATOM 45 CE LYS A 5 9.873 22.700 13.398 1.00 0.00 C ATOM 46 NZ LYS A 5 9.640 21.248 13.370 1.00 0.00 N1+ ATOM 0 H LYS A 5 13.554 20.015 14.629 1.00 0.00 H new ATOM 0 HA LYS A 5 15.099 22.068 13.526 1.00 0.00 H new ATOM 0 HB2 LYS A 5 12.988 22.015 15.724 1.00 0.00 H new ATOM 0 HB3 LYS A 5 13.702 23.491 15.106 1.00 0.00 H new ATOM 0 HG2 LYS A 5 12.731 23.128 12.908 1.00 0.00 H new ATOM 0 HG3 LYS A 5 12.194 21.520 13.350 1.00 0.00 H new ATOM 0 HD2 LYS A 5 10.897 22.765 15.289 1.00 0.00 H new ATOM 0 HD3 LYS A 5 11.134 24.192 14.299 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.976 23.198 13.767 1.00 0.00 H new ATOM 0 HE3 LYS A 5 10.038 23.054 12.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.645 21.061 13.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 10.256 20.811 12.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 9.854 20.844 14.304 1.00 0.00 H new ATOM 60 N ILE A 6 15.532 21.312 16.718 1.00 0.00 N ATOM 61 CA ILE A 6 16.309 21.559 17.915 1.00 0.00 C ATOM 62 C ILE A 6 17.018 20.301 18.398 1.00 0.00 C ATOM 63 O ILE A 6 16.608 19.187 18.079 1.00 0.00 O ATOM 64 CB ILE A 6 15.441 22.152 19.021 1.00 0.00 C ATOM 65 CG1 ILE A 6 14.411 21.176 19.582 1.00 0.00 C ATOM 66 CG2 ILE A 6 14.773 23.419 18.495 1.00 0.00 C ATOM 67 CD1 ILE A 6 13.561 21.753 20.710 1.00 0.00 C ATOM 0 H ILE A 6 14.819 20.592 16.838 1.00 0.00 H new ATOM 0 HA ILE A 6 17.076 22.289 17.656 1.00 0.00 H new ATOM 0 HB ILE A 6 16.093 22.389 19.862 1.00 0.00 H new ATOM 0 HG12 ILE A 6 13.754 20.853 18.774 1.00 0.00 H new ATOM 0 HG13 ILE A 6 14.928 20.288 19.947 1.00 0.00 H new ATOM 0 HG21 ILE A 6 14.149 23.853 19.277 1.00 0.00 H new ATOM 0 HG22 ILE A 6 15.537 24.138 18.200 1.00 0.00 H new ATOM 0 HG23 ILE A 6 14.154 23.173 17.632 1.00 0.00 H new ATOM 0 HD11 ILE A 6 12.854 20.999 21.055 1.00 0.00 H new ATOM 0 HD12 ILE A 6 14.206 22.050 21.537 1.00 0.00 H new ATOM 0 HD13 ILE A 6 13.015 22.623 20.346 1.00 0.00 H new ATOM 79 N ILE A 7 18.155 20.465 19.077 1.00 0.00 N ATOM 80 CA ILE A 7 19.152 19.462 19.394 1.00 0.00 C ATOM 81 C ILE A 7 18.707 18.407 20.397 1.00 0.00 C ATOM 82 O ILE A 7 17.991 18.694 21.354 1.00 0.00 O ATOM 83 CB ILE A 7 20.432 20.181 19.811 1.00 0.00 C ATOM 84 CG1 ILE A 7 21.683 19.311 19.733 1.00 0.00 C ATOM 85 CG2 ILE A 7 20.350 20.759 21.221 1.00 0.00 C ATOM 86 CD1 ILE A 7 22.116 19.075 18.289 1.00 0.00 C ATOM 0 H ILE A 7 18.415 21.380 19.445 1.00 0.00 H new ATOM 0 HA ILE A 7 19.330 18.870 18.496 1.00 0.00 H new ATOM 0 HB ILE A 7 20.520 20.987 19.082 1.00 0.00 H new ATOM 0 HG12 ILE A 7 22.494 19.789 20.283 1.00 0.00 H new ATOM 0 HG13 ILE A 7 21.491 18.353 20.217 1.00 0.00 H new ATOM 0 HG21 ILE A 7 21.288 21.259 21.464 1.00 0.00 H new ATOM 0 HG22 ILE A 7 19.532 21.477 21.273 1.00 0.00 H new ATOM 0 HG23 ILE A 7 20.172 19.954 21.934 1.00 0.00 H new ATOM 0 HD11 ILE A 7 23.010 18.451 18.274 1.00 0.00 H new ATOM 0 HD12 ILE A 7 21.315 18.573 17.746 1.00 0.00 H new ATOM 0 HD13 ILE A 7 22.333 20.031 17.813 1.00 0.00 H new ATOM 98 N GLU A 8 19.057 17.137 20.179 1.00 0.00 N ATOM 99 CA GLU A 8 18.780 15.988 21.017 1.00 0.00 C ATOM 100 C GLU A 8 20.038 15.430 21.667 1.00 0.00 C ATOM 101 O GLU A 8 19.982 14.490 22.458 1.00 0.00 O ATOM 102 CB GLU A 8 18.078 14.916 20.189 1.00 0.00 C ATOM 103 CG GLU A 8 17.281 13.856 20.943 1.00 0.00 C ATOM 104 CD GLU A 8 16.396 13.005 20.043 1.00 0.00 C ATOM 105 OE1 GLU A 8 15.219 12.775 20.394 1.00 0.00 O ATOM 0 H GLU A 8 19.582 16.875 19.345 1.00 0.00 H new ATOM 0 HA GLU A 8 18.128 16.311 21.829 1.00 0.00 H new ATOM 0 HB2 GLU A 8 17.402 15.415 19.495 1.00 0.00 H new ATOM 0 HB3 GLU A 8 18.832 14.407 19.589 1.00 0.00 H new ATOM 0 HG2 GLU A 8 17.973 13.206 21.478 1.00 0.00 H new ATOM 0 HG3 GLU A 8 16.659 14.346 21.692 1.00 0.00 H new ATOM 112 N TYR A 9 21.208 15.992 21.358 1.00 0.00 N ATOM 113 CA TYR A 9 22.545 15.538 21.687 1.00 0.00 C ATOM 114 C TYR A 9 22.758 15.129 23.137 1.00 0.00 C ATOM 115 O TYR A 9 23.303 14.055 23.381 1.00 0.00 O ATOM 116 CB TYR A 9 23.488 16.668 21.286 1.00 0.00 C ATOM 117 CG TYR A 9 24.975 16.457 21.441 1.00 0.00 C ATOM 118 CD1 TYR A 9 25.645 17.206 22.416 1.00 0.00 C ATOM 119 CD2 TYR A 9 25.697 15.684 20.523 1.00 0.00 C ATOM 120 CE1 TYR A 9 27.043 17.205 22.480 1.00 0.00 C ATOM 121 CE2 TYR A 9 27.096 15.713 20.562 1.00 0.00 C ATOM 122 CZ TYR A 9 27.782 16.496 21.513 1.00 0.00 C ATOM 123 OH TYR A 9 29.141 16.613 21.469 1.00 0.00 O ATOM 0 H TYR A 9 21.237 16.858 20.820 1.00 0.00 H new ATOM 0 HA TYR A 9 22.738 14.614 21.142 1.00 0.00 H new ATOM 0 HB2 TYR A 9 23.295 16.905 20.240 1.00 0.00 H new ATOM 0 HB3 TYR A 9 23.216 17.549 21.868 1.00 0.00 H new ATOM 0 HD1 TYR A 9 25.078 17.790 23.125 1.00 0.00 H new ATOM 0 HD2 TYR A 9 25.182 15.074 19.795 1.00 0.00 H new ATOM 0 HE1 TYR A 9 27.552 17.744 23.265 1.00 0.00 H new ATOM 0 HE2 TYR A 9 27.659 15.126 19.852 1.00 0.00 H new ATOM 0 HH TYR A 9 29.494 16.057 20.743 1.00 0.00 H new ATOM 133 N PHE A 10 22.348 15.927 24.126 1.00 0.00 N ATOM 134 CA PHE A 10 22.411 15.600 25.536 1.00 0.00 C ATOM 135 C PHE A 10 21.550 14.430 25.990 1.00 0.00 C ATOM 136 O PHE A 10 21.677 14.018 27.140 1.00 0.00 O ATOM 137 CB PHE A 10 22.105 16.866 26.331 1.00 0.00 C ATOM 138 CG PHE A 10 20.982 17.738 25.824 1.00 0.00 C ATOM 139 CD1 PHE A 10 21.222 19.088 25.540 1.00 0.00 C ATOM 140 CD2 PHE A 10 19.692 17.220 25.657 1.00 0.00 C ATOM 141 CE1 PHE A 10 20.185 19.896 25.057 1.00 0.00 C ATOM 142 CE2 PHE A 10 18.663 18.014 25.138 1.00 0.00 C ATOM 143 CZ PHE A 10 18.921 19.350 24.808 1.00 0.00 C ATOM 0 H PHE A 10 21.950 16.850 23.951 1.00 0.00 H new ATOM 0 HA PHE A 10 23.422 15.242 25.728 1.00 0.00 H new ATOM 0 HB2 PHE A 10 21.872 16.575 27.355 1.00 0.00 H new ATOM 0 HB3 PHE A 10 23.012 17.470 26.369 1.00 0.00 H new ATOM 0 HD1 PHE A 10 22.206 19.506 25.693 1.00 0.00 H new ATOM 0 HD2 PHE A 10 19.489 16.196 25.932 1.00 0.00 H new ATOM 0 HE1 PHE A 10 20.362 20.946 24.876 1.00 0.00 H new ATOM 0 HE2 PHE A 10 17.677 17.599 24.993 1.00 0.00 H new ATOM 0 HZ PHE A 10 18.147 19.957 24.363 1.00 0.00 H new ATOM 153 N ILE A 11 20.648 13.853 25.192 1.00 0.00 N ATOM 154 CA ILE A 11 19.908 12.645 25.497 1.00 0.00 C ATOM 155 C ILE A 11 20.038 11.564 24.433 1.00 0.00 C ATOM 156 O ILE A 11 19.403 10.521 24.569 1.00 0.00 O ATOM 157 CB ILE A 11 18.463 12.905 25.911 1.00 0.00 C ATOM 158 CG1 ILE A 11 17.720 13.650 24.805 1.00 0.00 C ATOM 159 CG2 ILE A 11 18.418 13.610 27.263 1.00 0.00 C ATOM 160 CD1 ILE A 11 16.202 13.701 24.948 1.00 0.00 C ATOM 0 H ILE A 11 20.410 14.239 24.278 1.00 0.00 H new ATOM 0 HA ILE A 11 20.395 12.237 26.382 1.00 0.00 H new ATOM 0 HB ILE A 11 17.940 11.958 26.044 1.00 0.00 H new ATOM 0 HG12 ILE A 11 18.097 14.672 24.763 1.00 0.00 H new ATOM 0 HG13 ILE A 11 17.961 13.182 23.851 1.00 0.00 H new ATOM 0 HG21 ILE A 11 17.381 13.789 27.546 1.00 0.00 H new ATOM 0 HG22 ILE A 11 18.896 12.984 28.016 1.00 0.00 H new ATOM 0 HG23 ILE A 11 18.945 14.562 27.195 1.00 0.00 H new ATOM 0 HD11 ILE A 11 15.776 14.253 24.110 1.00 0.00 H new ATOM 0 HD12 ILE A 11 15.803 12.687 24.955 1.00 0.00 H new ATOM 0 HD13 ILE A 11 15.941 14.200 25.881 1.00 0.00 H new ATOM 172 N GLY A 12 20.810 11.824 23.375 1.00 0.00 N ATOM 173 CA GLY A 12 21.064 10.952 22.246 1.00 0.00 C ATOM 174 C GLY A 12 22.520 10.591 21.984 1.00 0.00 C ATOM 175 O GLY A 12 22.871 9.999 20.966 1.00 0.00 O ATOM 0 H GLY A 12 21.304 12.712 23.287 1.00 0.00 H new ATOM 0 HA2 GLY A 12 20.504 10.029 22.395 1.00 0.00 H new ATOM 0 HA3 GLY A 12 20.663 11.427 21.350 1.00 0.00 H new ATOM 179 N GLY A 13 23.429 11.006 22.869 1.00 0.00 N ATOM 180 CA GLY A 13 24.858 10.882 22.662 1.00 0.00 C ATOM 181 C GLY A 13 25.447 11.817 21.616 1.00 0.00 C ATOM 182 O GLY A 13 26.184 12.746 21.938 1.00 0.00 O ATOM 0 H GLY A 13 23.182 11.442 23.758 1.00 0.00 H new ATOM 0 HA2 GLY A 13 25.363 11.061 23.611 1.00 0.00 H new ATOM 0 HA3 GLY A 13 25.079 9.855 22.373 1.00 0.00 H new ATOM 186 N GLY A 14 25.130 11.555 20.346 1.00 0.00 N ATOM 187 CA GLY A 14 25.853 12.092 19.211 1.00 0.00 C ATOM 188 C GLY A 14 25.131 12.011 17.874 1.00 0.00 C ATOM 189 O GLY A 14 25.788 12.206 16.853 1.00 0.00 O ATOM 0 H GLY A 14 24.350 10.953 20.082 1.00 0.00 H new ATOM 0 HA2 GLY A 14 26.088 13.137 19.414 1.00 0.00 H new ATOM 0 HA3 GLY A 14 26.802 11.563 19.124 1.00 0.00 H new ATOM 193 N VAL A 15 23.826 11.738 17.807 1.00 0.00 N ATOM 194 CA VAL A 15 23.127 11.601 16.545 1.00 0.00 C ATOM 195 C VAL A 15 22.750 12.966 15.987 1.00 0.00 C ATOM 196 O VAL A 15 23.362 13.390 15.009 1.00 0.00 O ATOM 197 CB VAL A 15 21.952 10.628 16.603 1.00 0.00 C ATOM 198 CG1 VAL A 15 21.333 10.356 15.235 1.00 0.00 C ATOM 199 CG2 VAL A 15 22.430 9.292 17.164 1.00 0.00 C ATOM 0 H VAL A 15 23.234 11.608 18.627 1.00 0.00 H new ATOM 0 HA VAL A 15 23.821 11.142 15.841 1.00 0.00 H new ATOM 0 HB VAL A 15 21.196 11.093 17.236 1.00 0.00 H new ATOM 0 HG11 VAL A 15 20.503 9.657 15.343 1.00 0.00 H new ATOM 0 HG12 VAL A 15 20.967 11.290 14.809 1.00 0.00 H new ATOM 0 HG13 VAL A 15 22.086 9.926 14.574 1.00 0.00 H new ATOM 0 HG21 VAL A 15 21.593 8.595 17.207 1.00 0.00 H new ATOM 0 HG22 VAL A 15 23.209 8.885 16.520 1.00 0.00 H new ATOM 0 HG23 VAL A 15 22.830 9.441 18.167 1.00 0.00 H new ATOM 209 N GLY A 16 21.738 13.659 16.514 1.00 0.00 N ATOM 210 CA GLY A 16 21.365 14.977 16.040 1.00 0.00 C ATOM 211 C GLY A 16 20.203 15.687 16.719 1.00 0.00 C ATOM 212 O GLY A 16 20.270 15.985 17.909 1.00 0.00 O ATOM 0 H GLY A 16 21.160 13.315 17.281 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.241 15.620 16.123 1.00 0.00 H new ATOM 0 HA3 GLY A 16 21.129 14.894 14.979 1.00 0.00 H new ATOM 216 N ARG A 17 19.174 16.062 15.955 1.00 0.00 N ATOM 217 CA ARG A 17 18.086 16.941 16.333 1.00 0.00 C ATOM 218 C ARG A 17 16.782 16.177 16.517 1.00 0.00 C ATOM 219 O ARG A 17 16.746 14.993 16.190 1.00 0.00 O ATOM 220 CB ARG A 17 17.967 18.057 15.298 1.00 0.00 C ATOM 221 CG ARG A 17 19.101 19.070 15.420 1.00 0.00 C ATOM 222 CD ARG A 17 19.014 20.197 14.395 1.00 0.00 C ATOM 223 NE ARG A 17 20.129 21.140 14.491 1.00 0.00 N ATOM 224 CZ ARG A 17 20.830 21.636 13.463 1.00 0.00 C ATOM 225 NH1 ARG A 17 20.720 21.197 12.202 1.00 0.00 N1+ ATOM 226 NH2 ARG A 17 21.691 22.649 13.629 1.00 0.00 N ATOM 0 H ARG A 17 19.081 15.733 14.994 1.00 0.00 H new ATOM 0 HA ARG A 17 18.304 17.389 17.303 1.00 0.00 H new ATOM 0 HB2 ARG A 17 17.972 17.626 14.297 1.00 0.00 H new ATOM 0 HB3 ARG A 17 17.011 18.566 15.421 1.00 0.00 H new ATOM 0 HG2 ARG A 17 19.091 19.498 16.422 1.00 0.00 H new ATOM 0 HG3 ARG A 17 20.054 18.554 15.303 1.00 0.00 H new ATOM 0 HD2 ARG A 17 18.992 19.769 13.393 1.00 0.00 H new ATOM 0 HD3 ARG A 17 18.076 20.735 14.533 1.00 0.00 H new ATOM 0 HE ARG A 17 20.397 21.448 15.426 1.00 0.00 H new ATOM 0 HH11 ARG A 17 20.072 20.441 11.980 1.00 0.00 H new ATOM 0 HH12 ARG A 17 21.284 21.619 11.464 1.00 0.00 H new ATOM 0 HH21 ARG A 17 21.824 23.059 14.553 1.00 0.00 H new ATOM 0 HH22 ARG A 17 22.214 23.010 12.831 1.00 0.00 H new ATOM 240 N TYR A 18 15.674 16.799 16.927 1.00 0.00 N ATOM 241 CA TYR A 18 14.374 16.165 17.011 1.00 0.00 C ATOM 242 C TYR A 18 13.141 17.042 16.843 1.00 0.00 C ATOM 243 O TYR A 18 12.084 16.466 16.597 1.00 0.00 O ATOM 244 CB TYR A 18 14.255 15.434 18.345 1.00 0.00 C ATOM 245 CG TYR A 18 13.941 16.233 19.587 1.00 0.00 C ATOM 246 CD1 TYR A 18 12.659 16.219 20.150 1.00 0.00 C ATOM 247 CD2 TYR A 18 14.959 16.994 20.175 1.00 0.00 C ATOM 248 CE1 TYR A 18 12.388 17.003 21.278 1.00 0.00 C ATOM 249 CE2 TYR A 18 14.696 17.785 21.299 1.00 0.00 C ATOM 250 CZ TYR A 18 13.396 17.809 21.843 1.00 0.00 C ATOM 251 OH TYR A 18 13.095 18.575 22.930 1.00 0.00 O ATOM 0 H TYR A 18 15.665 17.778 17.214 1.00 0.00 H new ATOM 0 HA TYR A 18 14.362 15.507 16.142 1.00 0.00 H new ATOM 0 HB2 TYR A 18 13.481 14.674 18.237 1.00 0.00 H new ATOM 0 HB3 TYR A 18 15.195 14.909 18.519 1.00 0.00 H new ATOM 0 HD1 TYR A 18 11.883 15.606 19.716 1.00 0.00 H new ATOM 0 HD2 TYR A 18 15.955 16.970 19.758 1.00 0.00 H new ATOM 0 HE1 TYR A 18 11.401 16.990 21.717 1.00 0.00 H new ATOM 0 HE2 TYR A 18 15.484 18.373 21.747 1.00 0.00 H new ATOM 0 HH TYR A 18 13.891 19.075 23.208 1.00 0.00 H new ATOM 261 N GLY A 19 13.248 18.361 17.018 1.00 0.00 N ATOM 262 CA GLY A 19 12.142 19.296 16.990 1.00 0.00 C ATOM 263 C GLY A 19 11.383 19.318 15.670 1.00 0.00 C ATOM 264 O GLY A 19 12.001 18.975 14.639 1.00 0.00 O ATOM 265 OXT GLY A 19 10.203 19.728 15.667 1.00 0.00 O ATOM 0 H GLY A 19 14.145 18.815 17.189 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.448 19.046 17.792 1.00 0.00 H new ATOM 0 HA3 GLY A 19 12.521 20.297 17.196 1.00 0.00 H new TER 269 GLY A 19