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+ 162:sc= 0.0787 (180deg=-0.023) 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 17.359 12.535 19.130 1.00 0.00 N ATOM 2 CA GLY A 1 16.685 11.478 18.404 1.00 0.00 C ATOM 3 C GLY A 1 17.167 11.293 16.972 1.00 0.00 C ATOM 4 O GLY A 1 17.531 10.172 16.627 1.00 0.00 O ATOM 0 H2 GLY A 1 16.973 12.595 20.094 1.00 0.00 H new ATOM 0 HA2 GLY A 1 16.819 10.540 18.944 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.615 11.688 18.390 1.00 0.00 H new ATOM 8 N GLY A 2 17.094 12.334 16.138 1.00 0.00 N ATOM 9 CA GLY A 2 17.371 12.282 14.716 1.00 0.00 C ATOM 10 C GLY A 2 17.050 13.616 14.057 1.00 0.00 C ATOM 11 O GLY A 2 17.680 14.633 14.337 1.00 0.00 O ATOM 0 H GLY A 2 16.830 13.267 16.455 1.00 0.00 H new ATOM 0 HA2 GLY A 2 18.420 12.033 14.553 1.00 0.00 H new ATOM 0 HA3 GLY A 2 16.780 11.491 14.254 1.00 0.00 H new ATOM 15 N VAL A 3 15.988 13.634 13.248 1.00 0.00 N ATOM 16 CA VAL A 3 15.535 14.812 12.535 1.00 0.00 C ATOM 17 C VAL A 3 14.891 15.843 13.451 1.00 0.00 C ATOM 18 O VAL A 3 14.364 15.532 14.517 1.00 0.00 O ATOM 19 CB VAL A 3 14.592 14.420 11.401 1.00 0.00 C ATOM 20 CG1 VAL A 3 13.196 13.991 11.843 1.00 0.00 C ATOM 21 CG2 VAL A 3 14.473 15.497 10.326 1.00 0.00 C ATOM 0 H VAL A 3 15.413 12.810 13.073 1.00 0.00 H new ATOM 0 HA VAL A 3 16.419 15.288 12.110 1.00 0.00 H new ATOM 0 HB VAL A 3 15.076 13.540 10.977 1.00 0.00 H new ATOM 0 HG11 VAL A 3 12.601 13.732 10.967 1.00 0.00 H new ATOM 0 HG12 VAL A 3 13.272 13.124 12.499 1.00 0.00 H new ATOM 0 HG13 VAL A 3 12.716 14.810 12.379 1.00 0.00 H new ATOM 0 HG21 VAL A 3 13.789 15.160 9.547 1.00 0.00 H new ATOM 0 HG22 VAL A 3 14.091 16.415 10.772 1.00 0.00 H new ATOM 0 HG23 VAL A 3 15.454 15.686 9.890 1.00 0.00 H new ATOM 31 N GLY A 4 14.846 17.088 12.972 1.00 0.00 N ATOM 32 CA GLY A 4 14.132 18.216 13.535 1.00 0.00 C ATOM 33 C GLY A 4 14.781 19.576 13.325 1.00 0.00 C ATOM 34 O GLY A 4 15.550 19.778 12.387 1.00 0.00 O ATOM 0 H GLY A 4 15.346 17.343 12.120 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.131 18.241 13.105 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.015 18.051 14.606 1.00 0.00 H new ATOM 38 N LYS A 5 14.502 20.496 14.252 1.00 0.00 N ATOM 39 CA LYS A 5 15.085 21.816 14.389 1.00 0.00 C ATOM 40 C LYS A 5 15.580 22.042 15.810 1.00 0.00 C ATOM 41 O LYS A 5 16.726 22.462 15.956 1.00 0.00 O ATOM 42 CB LYS A 5 14.080 22.856 13.902 1.00 0.00 C ATOM 43 CG LYS A 5 13.689 22.769 12.430 1.00 0.00 C ATOM 44 CD LYS A 5 12.332 23.411 12.158 1.00 0.00 C ATOM 45 CE LYS A 5 11.118 22.487 12.191 1.00 0.00 C ATOM 46 NZ LYS A 5 10.932 21.688 13.412 1.00 0.00 N1+ ATOM 0 H LYS A 5 13.808 20.315 14.978 1.00 0.00 H new ATOM 0 HA LYS A 5 15.971 21.913 13.762 1.00 0.00 H new ATOM 0 HB2 LYS A 5 13.175 22.768 14.504 1.00 0.00 H new ATOM 0 HB3 LYS A 5 14.493 23.847 14.090 1.00 0.00 H new ATOM 0 HG2 LYS A 5 14.450 23.260 11.824 1.00 0.00 H new ATOM 0 HG3 LYS A 5 13.663 21.723 12.123 1.00 0.00 H new ATOM 0 HD2 LYS A 5 12.177 24.203 12.891 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.371 23.887 11.178 1.00 0.00 H new ATOM 0 HE2 LYS A 5 10.224 23.093 12.041 1.00 0.00 H new ATOM 0 HE3 LYS A 5 11.186 21.804 11.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.951 21.344 13.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 11.583 20.877 13.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 11.130 22.277 14.246 1.00 0.00 H new ATOM 60 N ILE A 6 14.793 21.725 16.840 1.00 0.00 N ATOM 61 CA ILE A 6 15.202 21.719 18.231 1.00 0.00 C ATOM 62 C ILE A 6 16.107 20.543 18.570 1.00 0.00 C ATOM 63 O ILE A 6 15.855 19.417 18.145 1.00 0.00 O ATOM 64 CB ILE A 6 14.025 21.842 19.195 1.00 0.00 C ATOM 65 CG1 ILE A 6 12.979 20.737 19.086 1.00 0.00 C ATOM 66 CG2 ILE A 6 13.395 23.231 19.132 1.00 0.00 C ATOM 67 CD1 ILE A 6 12.053 20.622 20.294 1.00 0.00 C ATOM 0 H ILE A 6 13.817 21.456 16.715 1.00 0.00 H new ATOM 0 HA ILE A 6 15.802 22.619 18.368 1.00 0.00 H new ATOM 0 HB ILE A 6 14.460 21.702 20.185 1.00 0.00 H new ATOM 0 HG12 ILE A 6 12.375 20.912 18.196 1.00 0.00 H new ATOM 0 HG13 ILE A 6 13.489 19.784 18.943 1.00 0.00 H new ATOM 0 HG21 ILE A 6 12.560 23.284 19.831 1.00 0.00 H new ATOM 0 HG22 ILE A 6 14.140 23.981 19.399 1.00 0.00 H new ATOM 0 HG23 ILE A 6 13.035 23.422 18.121 1.00 0.00 H new ATOM 0 HD11 ILE A 6 11.342 19.812 20.131 1.00 0.00 H new ATOM 0 HD12 ILE A 6 12.643 20.413 21.186 1.00 0.00 H new ATOM 0 HD13 ILE A 6 11.512 21.559 20.428 1.00 0.00 H new ATOM 79 N ILE A 7 17.195 20.843 19.283 1.00 0.00 N ATOM 80 CA ILE A 7 18.307 19.957 19.564 1.00 0.00 C ATOM 81 C ILE A 7 17.912 18.750 20.402 1.00 0.00 C ATOM 82 O ILE A 7 16.940 18.772 21.153 1.00 0.00 O ATOM 83 CB ILE A 7 19.459 20.763 20.158 1.00 0.00 C ATOM 84 CG1 ILE A 7 20.841 20.117 20.172 1.00 0.00 C ATOM 85 CG2 ILE A 7 19.071 21.310 21.529 1.00 0.00 C ATOM 86 CD1 ILE A 7 21.368 19.850 18.765 1.00 0.00 C ATOM 0 H ILE A 7 17.322 21.765 19.700 1.00 0.00 H new ATOM 0 HA ILE A 7 18.649 19.521 18.625 1.00 0.00 H new ATOM 0 HB ILE A 7 19.600 21.577 19.447 1.00 0.00 H new ATOM 0 HG12 ILE A 7 21.538 20.766 20.702 1.00 0.00 H new ATOM 0 HG13 ILE A 7 20.796 19.179 20.725 1.00 0.00 H new ATOM 0 HG21 ILE A 7 19.902 21.883 21.941 1.00 0.00 H new ATOM 0 HG22 ILE A 7 18.199 21.956 21.429 1.00 0.00 H new ATOM 0 HG23 ILE A 7 18.834 20.482 22.197 1.00 0.00 H new ATOM 0 HD11 ILE A 7 22.354 19.390 18.827 1.00 0.00 H new ATOM 0 HD12 ILE A 7 20.687 19.179 18.243 1.00 0.00 H new ATOM 0 HD13 ILE A 7 21.440 20.791 18.219 1.00 0.00 H new ATOM 98 N GLU A 8 18.703 17.676 20.330 1.00 0.00 N ATOM 99 CA GLU A 8 18.634 16.482 21.147 1.00 0.00 C ATOM 100 C GLU A 8 19.998 16.006 21.624 1.00 0.00 C ATOM 101 O GLU A 8 20.116 15.276 22.606 1.00 0.00 O ATOM 102 CB GLU A 8 17.969 15.394 20.309 1.00 0.00 C ATOM 103 CG GLU A 8 17.859 14.042 21.009 1.00 0.00 C ATOM 104 CD GLU A 8 16.950 13.055 20.290 1.00 0.00 C ATOM 105 OE1 GLU A 8 15.911 12.661 20.863 1.00 0.00 O ATOM 0 H GLU A 8 19.459 17.624 19.647 1.00 0.00 H new ATOM 0 HA GLU A 8 18.062 16.709 22.047 1.00 0.00 H new ATOM 0 HB2 GLU A 8 16.970 15.727 20.029 1.00 0.00 H new ATOM 0 HB3 GLU A 8 18.534 15.267 19.385 1.00 0.00 H new ATOM 0 HG2 GLU A 8 18.854 13.607 21.099 1.00 0.00 H new ATOM 0 HG3 GLU A 8 17.486 14.196 22.021 1.00 0.00 H new ATOM 112 N TYR A 9 21.056 16.363 20.891 1.00 0.00 N ATOM 113 CA TYR A 9 22.379 15.780 20.978 1.00 0.00 C ATOM 114 C TYR A 9 22.954 15.637 22.380 1.00 0.00 C ATOM 115 O TYR A 9 23.652 14.662 22.648 1.00 0.00 O ATOM 116 CB TYR A 9 23.314 16.504 20.014 1.00 0.00 C ATOM 117 CG TYR A 9 24.463 17.249 20.648 1.00 0.00 C ATOM 118 CD1 TYR A 9 24.319 18.583 21.050 1.00 0.00 C ATOM 119 CD2 TYR A 9 25.682 16.588 20.841 1.00 0.00 C ATOM 120 CE1 TYR A 9 25.420 19.245 21.606 1.00 0.00 C ATOM 121 CE2 TYR A 9 26.779 17.246 21.411 1.00 0.00 C ATOM 122 CZ TYR A 9 26.636 18.577 21.852 1.00 0.00 C ATOM 123 OH TYR A 9 27.714 19.214 22.392 1.00 0.00 O ATOM 0 H TYR A 9 21.001 17.102 20.190 1.00 0.00 H new ATOM 0 HA TYR A 9 22.276 14.739 20.673 1.00 0.00 H new ATOM 0 HB2 TYR A 9 23.721 15.773 19.315 1.00 0.00 H new ATOM 0 HB3 TYR A 9 22.726 17.211 19.429 1.00 0.00 H new ATOM 0 HD1 TYR A 9 23.374 19.093 20.933 1.00 0.00 H new ATOM 0 HD2 TYR A 9 25.778 15.554 20.545 1.00 0.00 H new ATOM 0 HE1 TYR A 9 25.335 20.293 21.852 1.00 0.00 H new ATOM 0 HE2 TYR A 9 27.727 16.738 21.512 1.00 0.00 H new ATOM 0 HH TYR A 9 28.456 18.580 22.484 1.00 0.00 H new ATOM 133 N PHE A 10 22.572 16.516 23.310 1.00 0.00 N ATOM 134 CA PHE A 10 22.923 16.449 24.714 1.00 0.00 C ATOM 135 C PHE A 10 22.470 15.214 25.480 1.00 0.00 C ATOM 136 O PHE A 10 23.186 14.775 26.378 1.00 0.00 O ATOM 137 CB PHE A 10 22.357 17.701 25.376 1.00 0.00 C ATOM 138 CG PHE A 10 20.850 17.797 25.338 1.00 0.00 C ATOM 139 CD1 PHE A 10 20.132 17.333 26.447 1.00 0.00 C ATOM 140 CD2 PHE A 10 20.169 18.326 24.235 1.00 0.00 C ATOM 141 CE1 PHE A 10 18.732 17.354 26.464 1.00 0.00 C ATOM 142 CE2 PHE A 10 18.769 18.340 24.248 1.00 0.00 C ATOM 143 CZ PHE A 10 18.052 17.832 25.337 1.00 0.00 C ATOM 0 H PHE A 10 21.987 17.322 23.088 1.00 0.00 H new ATOM 0 HA PHE A 10 24.010 16.382 24.752 1.00 0.00 H new ATOM 0 HB2 PHE A 10 22.685 17.728 26.415 1.00 0.00 H new ATOM 0 HB3 PHE A 10 22.778 18.579 24.886 1.00 0.00 H new ATOM 0 HD1 PHE A 10 20.667 16.952 27.304 1.00 0.00 H new ATOM 0 HD2 PHE A 10 20.714 18.717 23.389 1.00 0.00 H new ATOM 0 HE1 PHE A 10 18.187 17.008 27.330 1.00 0.00 H new ATOM 0 HE2 PHE A 10 18.234 18.749 23.404 1.00 0.00 H new ATOM 0 HZ PHE A 10 16.973 17.809 25.308 1.00 0.00 H new ATOM 153 N ILE A 11 21.362 14.578 25.093 1.00 0.00 N ATOM 154 CA ILE A 11 20.965 13.220 25.411 1.00 0.00 C ATOM 155 C ILE A 11 21.352 12.254 24.300 1.00 0.00 C ATOM 156 O ILE A 11 21.757 11.123 24.558 1.00 0.00 O ATOM 157 CB ILE A 11 19.487 13.098 25.768 1.00 0.00 C ATOM 158 CG1 ILE A 11 18.514 13.681 24.747 1.00 0.00 C ATOM 159 CG2 ILE A 11 19.254 13.708 27.148 1.00 0.00 C ATOM 160 CD1 ILE A 11 17.049 13.317 24.974 1.00 0.00 C ATOM 0 H ILE A 11 20.671 15.042 24.504 1.00 0.00 H new ATOM 0 HA ILE A 11 21.518 12.942 26.308 1.00 0.00 H new ATOM 0 HB ILE A 11 19.266 12.031 25.767 1.00 0.00 H new ATOM 0 HG12 ILE A 11 18.609 14.767 24.755 1.00 0.00 H new ATOM 0 HG13 ILE A 11 18.807 13.343 23.753 1.00 0.00 H new ATOM 0 HG21 ILE A 11 18.199 13.624 27.409 1.00 0.00 H new ATOM 0 HG22 ILE A 11 19.854 13.177 27.887 1.00 0.00 H new ATOM 0 HG23 ILE A 11 19.542 14.759 27.134 1.00 0.00 H new ATOM 0 HD11 ILE A 11 16.436 13.777 24.199 1.00 0.00 H new ATOM 0 HD12 ILE A 11 16.933 12.234 24.934 1.00 0.00 H new ATOM 0 HD13 ILE A 11 16.731 13.680 25.951 1.00 0.00 H new ATOM 172 N GLY A 12 21.314 12.706 23.044 1.00 0.00 N ATOM 173 CA GLY A 12 21.453 11.864 21.873 1.00 0.00 C ATOM 174 C GLY A 12 22.864 11.792 21.307 1.00 0.00 C ATOM 175 O GLY A 12 23.038 12.111 20.133 1.00 0.00 O ATOM 0 H GLY A 12 21.182 13.692 22.817 1.00 0.00 H new ATOM 0 HA2 GLY A 12 21.125 10.856 22.126 1.00 0.00 H new ATOM 0 HA3 GLY A 12 20.783 12.231 21.096 1.00 0.00 H new ATOM 179 N GLY A 13 23.882 11.464 22.106 1.00 0.00 N ATOM 180 CA GLY A 13 25.253 11.222 21.703 1.00 0.00 C ATOM 181 C GLY A 13 25.903 12.299 20.847 1.00 0.00 C ATOM 182 O GLY A 13 26.444 13.259 21.392 1.00 0.00 O ATOM 0 H GLY A 13 23.754 11.356 23.112 1.00 0.00 H new ATOM 0 HA2 GLY A 13 25.856 11.089 22.602 1.00 0.00 H new ATOM 0 HA3 GLY A 13 25.287 10.281 21.154 1.00 0.00 H new ATOM 186 N GLY A 14 25.863 12.146 19.521 1.00 0.00 N ATOM 187 CA GLY A 14 26.262 13.118 18.524 1.00 0.00 C ATOM 188 C GLY A 14 25.261 13.357 17.402 1.00 0.00 C ATOM 189 O GLY A 14 25.622 13.929 16.376 1.00 0.00 O ATOM 0 H GLY A 14 25.528 11.281 19.097 1.00 0.00 H new ATOM 0 HA2 GLY A 14 26.454 14.067 19.024 1.00 0.00 H new ATOM 0 HA3 GLY A 14 27.205 12.794 18.083 1.00 0.00 H new ATOM 193 N VAL A 15 24.054 12.804 17.535 1.00 0.00 N ATOM 194 CA VAL A 15 23.097 12.488 16.494 1.00 0.00 C ATOM 195 C VAL A 15 22.427 13.712 15.886 1.00 0.00 C ATOM 196 O VAL A 15 22.438 13.837 14.663 1.00 0.00 O ATOM 197 CB VAL A 15 22.052 11.531 17.060 1.00 0.00 C ATOM 198 CG1 VAL A 15 20.899 11.237 16.104 1.00 0.00 C ATOM 199 CG2 VAL A 15 22.685 10.191 17.421 1.00 0.00 C ATOM 0 H VAL A 15 23.699 12.547 18.456 1.00 0.00 H new ATOM 0 HA VAL A 15 23.647 12.020 15.677 1.00 0.00 H new ATOM 0 HB VAL A 15 21.655 12.043 17.937 1.00 0.00 H new ATOM 0 HG11 VAL A 15 20.199 10.550 16.579 1.00 0.00 H new ATOM 0 HG12 VAL A 15 20.385 12.166 15.858 1.00 0.00 H new ATOM 0 HG13 VAL A 15 21.289 10.785 15.192 1.00 0.00 H new ATOM 0 HG21 VAL A 15 21.922 9.524 17.823 1.00 0.00 H new ATOM 0 HG22 VAL A 15 23.124 9.744 16.529 1.00 0.00 H new ATOM 0 HG23 VAL A 15 23.462 10.346 18.170 1.00 0.00 H new ATOM 209 N GLY A 16 21.762 14.582 16.650 1.00 0.00 N ATOM 210 CA GLY A 16 20.979 15.667 16.094 1.00 0.00 C ATOM 211 C GLY A 16 19.848 16.182 16.974 1.00 0.00 C ATOM 212 O GLY A 16 20.111 16.660 18.075 1.00 0.00 O ATOM 0 H GLY A 16 21.757 14.547 17.669 1.00 0.00 H new ATOM 0 HA2 GLY A 16 21.649 16.498 15.872 1.00 0.00 H new ATOM 0 HA3 GLY A 16 20.555 15.336 15.146 1.00 0.00 H new ATOM 216 N ARG A 17 18.627 16.203 16.435 1.00 0.00 N ATOM 217 CA ARG A 17 17.467 16.952 16.874 1.00 0.00 C ATOM 218 C ARG A 17 16.379 16.030 17.406 1.00 0.00 C ATOM 219 O ARG A 17 16.545 14.812 17.427 1.00 0.00 O ATOM 220 CB ARG A 17 17.013 17.812 15.698 1.00 0.00 C ATOM 221 CG ARG A 17 17.714 19.145 15.456 1.00 0.00 C ATOM 222 CD ARG A 17 19.227 19.117 15.262 1.00 0.00 C ATOM 223 NE ARG A 17 19.749 20.448 14.951 1.00 0.00 N ATOM 224 CZ ARG A 17 19.660 21.132 13.802 1.00 0.00 C ATOM 225 NH1 ARG A 17 19.008 20.654 12.733 1.00 0.00 N1+ ATOM 226 NH2 ARG A 17 20.244 22.334 13.710 1.00 0.00 N ATOM 0 H ARG A 17 18.416 15.644 15.608 1.00 0.00 H new ATOM 0 HA ARG A 17 17.713 17.601 17.715 1.00 0.00 H new ATOM 0 HB2 ARG A 17 17.115 17.215 14.792 1.00 0.00 H new ATOM 0 HB3 ARG A 17 15.950 18.015 15.827 1.00 0.00 H new ATOM 0 HG2 ARG A 17 17.270 19.604 14.573 1.00 0.00 H new ATOM 0 HG3 ARG A 17 17.495 19.799 16.300 1.00 0.00 H new ATOM 0 HD2 ARG A 17 19.705 18.739 16.166 1.00 0.00 H new ATOM 0 HD3 ARG A 17 19.480 18.428 14.456 1.00 0.00 H new ATOM 0 HE ARG A 17 20.246 20.917 15.708 1.00 0.00 H new ATOM 0 HH11 ARG A 17 18.558 19.740 12.777 1.00 0.00 H new ATOM 0 HH12 ARG A 17 18.962 21.204 11.876 1.00 0.00 H new ATOM 0 HH21 ARG A 17 20.749 22.718 14.509 1.00 0.00 H new ATOM 0 HH22 ARG A 17 20.184 22.865 12.841 1.00 0.00 H new ATOM 240 N TYR A 18 15.234 16.576 17.822 1.00 0.00 N ATOM 241 CA TYR A 18 14.005 15.833 18.018 1.00 0.00 C ATOM 242 C TYR A 18 12.679 16.490 17.663 1.00 0.00 C ATOM 243 O TYR A 18 11.631 15.850 17.688 1.00 0.00 O ATOM 244 CB TYR A 18 13.901 15.181 19.394 1.00 0.00 C ATOM 245 CG TYR A 18 13.236 15.989 20.483 1.00 0.00 C ATOM 246 CD1 TYR A 18 11.984 15.609 20.979 1.00 0.00 C ATOM 247 CD2 TYR A 18 13.911 17.083 21.038 1.00 0.00 C ATOM 248 CE1 TYR A 18 11.392 16.327 22.025 1.00 0.00 C ATOM 249 CE2 TYR A 18 13.303 17.821 22.062 1.00 0.00 C ATOM 250 CZ TYR A 18 12.039 17.456 22.566 1.00 0.00 C ATOM 251 OH TYR A 18 11.422 18.152 23.563 1.00 0.00 O ATOM 0 H TYR A 18 15.142 17.569 18.034 1.00 0.00 H new ATOM 0 HA TYR A 18 14.138 15.080 17.242 1.00 0.00 H new ATOM 0 HB2 TYR A 18 13.355 14.244 19.285 1.00 0.00 H new ATOM 0 HB3 TYR A 18 14.908 14.927 19.726 1.00 0.00 H new ATOM 0 HD1 TYR A 18 11.472 14.759 20.553 1.00 0.00 H new ATOM 0 HD2 TYR A 18 14.893 17.356 20.680 1.00 0.00 H new ATOM 0 HE1 TYR A 18 10.436 16.015 22.419 1.00 0.00 H new ATOM 0 HE2 TYR A 18 13.811 18.682 22.471 1.00 0.00 H new ATOM 0 HH TYR A 18 11.988 18.904 23.836 1.00 0.00 H new ATOM 261 N GLY A 19 12.675 17.746 17.208 1.00 0.00 N ATOM 262 CA GLY A 19 11.470 18.476 16.871 1.00 0.00 C ATOM 263 C GLY A 19 11.629 19.416 15.684 1.00 0.00 C ATOM 264 O GLY A 19 12.317 20.445 15.853 1.00 0.00 O ATOM 265 OXT GLY A 19 11.165 19.054 14.581 1.00 0.00 O ATOM 0 H GLY A 19 13.529 18.285 17.064 1.00 0.00 H new ATOM 0 HA2 GLY A 19 10.674 17.763 16.653 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.152 19.054 17.739 1.00 0.00 H new TER 269 GLY A 19