USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, 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 Single : A 1 GLY N :NH3+ -133:sc= 0.546 (180deg=0.00611) USER MOD Single : A 5 LYS NZ :NH3+ 175:sc= 0.0274 (180deg=-7.9e-05) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot -72:sc= 0.167 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 16.647 12.275 18.921 1.00 0.00 N ATOM 2 CA GLY A 1 15.883 11.232 18.266 1.00 0.00 C ATOM 3 C GLY A 1 16.321 10.853 16.859 1.00 0.00 C ATOM 4 O GLY A 1 16.403 9.680 16.499 1.00 0.00 O ATOM 0 H2 GLY A 1 16.882 11.977 19.889 1.00 0.00 H new ATOM 0 H3 GLY A 1 17.524 12.449 18.389 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.922 10.338 18.888 1.00 0.00 H new ATOM 0 HA3 GLY A 1 14.840 11.547 18.226 1.00 0.00 H new ATOM 8 N GLY A 2 16.700 11.838 16.042 1.00 0.00 N ATOM 9 CA GLY A 2 17.219 11.694 14.697 1.00 0.00 C ATOM 10 C GLY A 2 17.413 13.081 14.100 1.00 0.00 C ATOM 11 O GLY A 2 18.387 13.761 14.414 1.00 0.00 O ATOM 0 H GLY A 2 16.646 12.815 16.328 1.00 0.00 H new ATOM 0 HA2 GLY A 2 18.165 11.153 14.713 1.00 0.00 H new ATOM 0 HA3 GLY A 2 16.529 11.112 14.086 1.00 0.00 H new ATOM 15 N VAL A 3 16.482 13.545 13.263 1.00 0.00 N ATOM 16 CA VAL A 3 16.453 14.853 12.639 1.00 0.00 C ATOM 17 C VAL A 3 15.257 15.632 13.167 1.00 0.00 C ATOM 18 O VAL A 3 14.298 15.048 13.667 1.00 0.00 O ATOM 19 CB VAL A 3 16.443 14.721 11.119 1.00 0.00 C ATOM 20 CG1 VAL A 3 16.771 16.049 10.444 1.00 0.00 C ATOM 21 CG2 VAL A 3 17.467 13.712 10.607 1.00 0.00 C ATOM 0 H VAL A 3 15.681 12.974 12.991 1.00 0.00 H new ATOM 0 HA VAL A 3 17.355 15.410 12.894 1.00 0.00 H new ATOM 0 HB VAL A 3 15.435 14.387 10.873 1.00 0.00 H new ATOM 0 HG11 VAL A 3 16.756 15.921 9.362 1.00 0.00 H new ATOM 0 HG12 VAL A 3 16.031 16.796 10.731 1.00 0.00 H new ATOM 0 HG13 VAL A 3 17.761 16.381 10.756 1.00 0.00 H new ATOM 0 HG21 VAL A 3 17.414 13.660 9.520 1.00 0.00 H new ATOM 0 HG22 VAL A 3 18.467 14.024 10.907 1.00 0.00 H new ATOM 0 HG23 VAL A 3 17.252 12.730 11.028 1.00 0.00 H new ATOM 31 N GLY A 4 15.257 16.960 13.030 1.00 0.00 N ATOM 32 CA GLY A 4 14.161 17.825 13.420 1.00 0.00 C ATOM 33 C GLY A 4 14.566 19.267 13.689 1.00 0.00 C ATOM 34 O GLY A 4 15.737 19.608 13.536 1.00 0.00 O ATOM 0 H GLY A 4 16.046 17.470 12.632 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.406 17.813 12.634 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.694 17.418 14.317 1.00 0.00 H new ATOM 38 N LYS A 5 13.616 20.111 14.100 1.00 0.00 N ATOM 39 CA LYS A 5 13.768 21.519 14.407 1.00 0.00 C ATOM 40 C LYS A 5 14.623 21.757 15.643 1.00 0.00 C ATOM 41 O LYS A 5 15.559 22.552 15.602 1.00 0.00 O ATOM 42 CB LYS A 5 12.376 22.114 14.598 1.00 0.00 C ATOM 43 CG LYS A 5 11.556 22.160 13.312 1.00 0.00 C ATOM 44 CD LYS A 5 10.039 22.172 13.472 1.00 0.00 C ATOM 45 CE LYS A 5 9.288 21.327 12.446 1.00 0.00 C ATOM 46 NZ LYS A 5 9.630 19.898 12.516 1.00 0.00 N1+ ATOM 0 H LYS A 5 12.655 19.797 14.234 1.00 0.00 H new ATOM 0 HA LYS A 5 14.287 22.004 13.580 1.00 0.00 H new ATOM 0 HB2 LYS A 5 11.837 21.528 15.343 1.00 0.00 H new ATOM 0 HB3 LYS A 5 12.472 23.124 14.995 1.00 0.00 H new ATOM 0 HG2 LYS A 5 11.847 23.050 12.753 1.00 0.00 H new ATOM 0 HG3 LYS A 5 11.828 21.298 12.703 1.00 0.00 H new ATOM 0 HD2 LYS A 5 9.789 21.815 14.471 1.00 0.00 H new ATOM 0 HD3 LYS A 5 9.687 23.201 13.404 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.216 21.446 12.601 1.00 0.00 H new ATOM 0 HE3 LYS A 5 9.509 21.699 11.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.029 19.364 11.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 10.629 19.767 12.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 9.474 19.551 13.484 1.00 0.00 H new ATOM 60 N ILE A 6 14.249 21.119 16.754 1.00 0.00 N ATOM 61 CA ILE A 6 14.785 21.392 18.073 1.00 0.00 C ATOM 62 C ILE A 6 15.571 20.208 18.619 1.00 0.00 C ATOM 63 O ILE A 6 15.380 19.054 18.242 1.00 0.00 O ATOM 64 CB ILE A 6 13.723 21.851 19.068 1.00 0.00 C ATOM 65 CG1 ILE A 6 12.567 20.873 19.254 1.00 0.00 C ATOM 66 CG2 ILE A 6 13.191 23.222 18.661 1.00 0.00 C ATOM 67 CD1 ILE A 6 11.926 20.945 20.637 1.00 0.00 C ATOM 0 H ILE A 6 13.546 20.380 16.752 1.00 0.00 H new ATOM 0 HA ILE A 6 15.474 22.227 17.946 1.00 0.00 H new ATOM 0 HB ILE A 6 14.222 21.904 20.036 1.00 0.00 H new ATOM 0 HG12 ILE A 6 11.807 21.073 18.499 1.00 0.00 H new ATOM 0 HG13 ILE A 6 12.928 19.859 19.082 1.00 0.00 H new ATOM 0 HG21 ILE A 6 12.433 23.545 19.375 1.00 0.00 H new ATOM 0 HG22 ILE A 6 14.010 23.942 18.651 1.00 0.00 H new ATOM 0 HG23 ILE A 6 12.750 23.160 17.666 1.00 0.00 H new ATOM 0 HD11 ILE A 6 11.112 20.223 20.699 1.00 0.00 H new ATOM 0 HD12 ILE A 6 12.673 20.715 21.397 1.00 0.00 H new ATOM 0 HD13 ILE A 6 11.535 21.948 20.805 1.00 0.00 H new ATOM 79 N ILE A 7 16.487 20.557 19.525 1.00 0.00 N ATOM 80 CA ILE A 7 17.621 19.737 19.901 1.00 0.00 C ATOM 81 C ILE A 7 17.267 18.480 20.682 1.00 0.00 C ATOM 82 O ILE A 7 16.423 18.491 21.574 1.00 0.00 O ATOM 83 CB ILE A 7 18.666 20.607 20.593 1.00 0.00 C ATOM 84 CG1 ILE A 7 20.051 19.973 20.683 1.00 0.00 C ATOM 85 CG2 ILE A 7 18.208 21.057 21.978 1.00 0.00 C ATOM 86 CD1 ILE A 7 20.754 19.860 19.333 1.00 0.00 C ATOM 0 H ILE A 7 16.452 21.444 20.027 1.00 0.00 H new ATOM 0 HA ILE A 7 18.050 19.335 18.983 1.00 0.00 H new ATOM 0 HB ILE A 7 18.763 21.479 19.946 1.00 0.00 H new ATOM 0 HG12 ILE A 7 20.670 20.564 21.358 1.00 0.00 H new ATOM 0 HG13 ILE A 7 19.960 18.979 21.121 1.00 0.00 H new ATOM 0 HG21 ILE A 7 18.982 21.674 22.435 1.00 0.00 H new ATOM 0 HG22 ILE A 7 17.289 21.636 21.887 1.00 0.00 H new ATOM 0 HG23 ILE A 7 18.025 20.183 22.603 1.00 0.00 H new ATOM 0 HD11 ILE A 7 21.733 19.401 19.470 1.00 0.00 H new ATOM 0 HD12 ILE A 7 20.155 19.245 18.661 1.00 0.00 H new ATOM 0 HD13 ILE A 7 20.876 20.854 18.902 1.00 0.00 H new ATOM 98 N GLU A 8 17.939 17.367 20.376 1.00 0.00 N ATOM 99 CA GLU A 8 17.904 16.104 21.085 1.00 0.00 C ATOM 100 C GLU A 8 19.268 15.738 21.652 1.00 0.00 C ATOM 101 O GLU A 8 19.326 15.026 22.652 1.00 0.00 O ATOM 102 CB GLU A 8 17.315 15.013 20.195 1.00 0.00 C ATOM 103 CG GLU A 8 17.284 13.649 20.878 1.00 0.00 C ATOM 104 CD GLU A 8 16.358 12.678 20.160 1.00 0.00 C ATOM 105 OE1 GLU A 8 15.363 12.239 20.777 1.00 0.00 O ATOM 0 H GLU A 8 18.562 17.332 19.569 1.00 0.00 H new ATOM 0 HA GLU A 8 17.245 16.207 21.947 1.00 0.00 H new ATOM 0 HB2 GLU A 8 16.302 15.293 19.906 1.00 0.00 H new ATOM 0 HB3 GLU A 8 17.900 14.942 19.278 1.00 0.00 H new ATOM 0 HG2 GLU A 8 18.292 13.235 20.909 1.00 0.00 H new ATOM 0 HG3 GLU A 8 16.957 13.767 21.911 1.00 0.00 H new ATOM 112 N TYR A 9 20.351 16.317 21.127 1.00 0.00 N ATOM 113 CA TYR A 9 21.693 16.171 21.652 1.00 0.00 C ATOM 114 C TYR A 9 21.844 16.314 23.160 1.00 0.00 C ATOM 115 O TYR A 9 22.678 15.627 23.747 1.00 0.00 O ATOM 116 CB TYR A 9 22.514 17.207 20.889 1.00 0.00 C ATOM 117 CG TYR A 9 24.016 17.098 21.005 1.00 0.00 C ATOM 118 CD1 TYR A 9 24.692 16.176 20.198 1.00 0.00 C ATOM 119 CD2 TYR A 9 24.715 18.030 21.783 1.00 0.00 C ATOM 120 CE1 TYR A 9 26.091 16.197 20.149 1.00 0.00 C ATOM 121 CE2 TYR A 9 26.112 18.081 21.717 1.00 0.00 C ATOM 122 CZ TYR A 9 26.796 17.146 20.916 1.00 0.00 C ATOM 123 OH TYR A 9 28.158 17.177 20.845 1.00 0.00 O ATOM 0 H TYR A 9 20.307 16.915 20.302 1.00 0.00 H new ATOM 0 HA TYR A 9 22.033 15.146 21.502 1.00 0.00 H new ATOM 0 HB2 TYR A 9 22.248 17.143 19.834 1.00 0.00 H new ATOM 0 HB3 TYR A 9 22.217 18.198 21.233 1.00 0.00 H new ATOM 0 HD1 TYR A 9 24.138 15.453 19.617 1.00 0.00 H new ATOM 0 HD2 TYR A 9 24.178 18.707 22.431 1.00 0.00 H new ATOM 0 HE1 TYR A 9 26.625 15.492 19.529 1.00 0.00 H new ATOM 0 HE2 TYR A 9 26.659 18.828 22.273 1.00 0.00 H new ATOM 0 HH TYR A 9 28.500 17.886 21.429 1.00 0.00 H new ATOM 133 N PHE A 10 21.028 17.163 23.788 1.00 0.00 N ATOM 134 CA PHE A 10 20.926 17.408 25.212 1.00 0.00 C ATOM 135 C PHE A 10 20.387 16.250 26.040 1.00 0.00 C ATOM 136 O PHE A 10 20.526 16.259 27.261 1.00 0.00 O ATOM 137 CB PHE A 10 20.137 18.693 25.439 1.00 0.00 C ATOM 138 CG PHE A 10 18.637 18.536 25.516 1.00 0.00 C ATOM 139 CD1 PHE A 10 17.921 17.881 24.506 1.00 0.00 C ATOM 140 CD2 PHE A 10 17.939 19.107 26.586 1.00 0.00 C ATOM 141 CE1 PHE A 10 16.535 17.712 24.615 1.00 0.00 C ATOM 142 CE2 PHE A 10 16.555 18.927 26.701 1.00 0.00 C ATOM 143 CZ PHE A 10 15.847 18.218 25.724 1.00 0.00 C ATOM 0 H PHE A 10 20.371 17.740 23.262 1.00 0.00 H new ATOM 0 HA PHE A 10 21.945 17.519 25.581 1.00 0.00 H new ATOM 0 HB2 PHE A 10 20.484 19.152 26.365 1.00 0.00 H new ATOM 0 HB3 PHE A 10 20.370 19.388 24.632 1.00 0.00 H new ATOM 0 HD1 PHE A 10 18.441 17.504 23.638 1.00 0.00 H new ATOM 0 HD2 PHE A 10 18.469 19.688 27.326 1.00 0.00 H new ATOM 0 HE1 PHE A 10 15.995 17.189 23.840 1.00 0.00 H new ATOM 0 HE2 PHE A 10 16.030 19.339 27.550 1.00 0.00 H new ATOM 0 HZ PHE A 10 14.783 18.063 25.824 1.00 0.00 H new ATOM 153 N ILE A 11 19.795 15.240 25.399 1.00 0.00 N ATOM 154 CA ILE A 11 19.274 14.015 25.974 1.00 0.00 C ATOM 155 C ILE A 11 19.756 12.745 25.288 1.00 0.00 C ATOM 156 O ILE A 11 19.464 11.646 25.754 1.00 0.00 O ATOM 157 CB ILE A 11 17.755 14.028 26.121 1.00 0.00 C ATOM 158 CG1 ILE A 11 17.053 14.186 24.775 1.00 0.00 C ATOM 159 CG2 ILE A 11 17.341 15.117 27.106 1.00 0.00 C ATOM 160 CD1 ILE A 11 15.528 14.148 24.823 1.00 0.00 C ATOM 0 H ILE A 11 19.661 15.267 24.388 1.00 0.00 H new ATOM 0 HA ILE A 11 19.700 13.990 26.977 1.00 0.00 H new ATOM 0 HB ILE A 11 17.440 13.063 26.518 1.00 0.00 H new ATOM 0 HG12 ILE A 11 17.362 15.133 24.332 1.00 0.00 H new ATOM 0 HG13 ILE A 11 17.398 13.395 24.109 1.00 0.00 H new ATOM 0 HG21 ILE A 11 16.256 15.122 27.208 1.00 0.00 H new ATOM 0 HG22 ILE A 11 17.795 14.921 28.077 1.00 0.00 H new ATOM 0 HG23 ILE A 11 17.676 16.087 26.738 1.00 0.00 H new ATOM 0 HD11 ILE A 11 15.129 14.269 23.816 1.00 0.00 H new ATOM 0 HD12 ILE A 11 15.201 13.192 25.231 1.00 0.00 H new ATOM 0 HD13 ILE A 11 15.164 14.956 25.457 1.00 0.00 H new ATOM 172 N GLY A 12 20.474 12.864 24.168 1.00 0.00 N ATOM 173 CA GLY A 12 20.930 11.770 23.335 1.00 0.00 C ATOM 174 C GLY A 12 22.204 12.083 22.564 1.00 0.00 C ATOM 175 O GLY A 12 22.157 12.555 21.430 1.00 0.00 O ATOM 0 H GLY A 12 20.762 13.774 23.808 1.00 0.00 H new ATOM 0 HA2 GLY A 12 21.100 10.894 23.961 1.00 0.00 H new ATOM 0 HA3 GLY A 12 20.142 11.509 22.628 1.00 0.00 H new ATOM 179 N GLY A 13 23.315 11.713 23.205 1.00 0.00 N ATOM 180 CA GLY A 13 24.649 11.469 22.693 1.00 0.00 C ATOM 181 C GLY A 13 25.019 12.270 21.452 1.00 0.00 C ATOM 182 O GLY A 13 25.442 13.415 21.593 1.00 0.00 O ATOM 0 H GLY A 13 23.288 11.562 24.213 1.00 0.00 H new ATOM 0 HA2 GLY A 13 25.370 11.692 23.479 1.00 0.00 H new ATOM 0 HA3 GLY A 13 24.745 10.408 22.464 1.00 0.00 H new ATOM 186 N GLY A 14 24.815 11.699 20.263 1.00 0.00 N ATOM 187 CA GLY A 14 25.000 12.314 18.964 1.00 0.00 C ATOM 188 C GLY A 14 23.764 12.265 18.076 1.00 0.00 C ATOM 189 O GLY A 14 23.882 12.347 16.856 1.00 0.00 O ATOM 0 H GLY A 14 24.496 10.733 20.186 1.00 0.00 H new ATOM 0 HA2 GLY A 14 25.294 13.354 19.104 1.00 0.00 H new ATOM 0 HA3 GLY A 14 25.823 11.817 18.451 1.00 0.00 H new ATOM 193 N VAL A 15 22.575 12.024 18.633 1.00 0.00 N ATOM 194 CA VAL A 15 21.324 11.743 17.957 1.00 0.00 C ATOM 195 C VAL A 15 20.536 13.013 17.669 1.00 0.00 C ATOM 196 O VAL A 15 19.311 13.063 17.750 1.00 0.00 O ATOM 197 CB VAL A 15 20.461 10.734 18.709 1.00 0.00 C ATOM 198 CG1 VAL A 15 19.634 9.959 17.687 1.00 0.00 C ATOM 199 CG2 VAL A 15 21.222 9.671 19.496 1.00 0.00 C ATOM 0 H VAL A 15 22.462 12.022 19.647 1.00 0.00 H new ATOM 0 HA VAL A 15 21.596 11.289 17.004 1.00 0.00 H new ATOM 0 HB VAL A 15 19.888 11.330 19.419 1.00 0.00 H new ATOM 0 HG11 VAL A 15 19.008 9.231 18.203 1.00 0.00 H new ATOM 0 HG12 VAL A 15 19.002 10.651 17.130 1.00 0.00 H new ATOM 0 HG13 VAL A 15 20.300 9.441 16.997 1.00 0.00 H new ATOM 0 HG21 VAL A 15 20.513 9.008 19.991 1.00 0.00 H new ATOM 0 HG22 VAL A 15 21.847 9.092 18.816 1.00 0.00 H new ATOM 0 HG23 VAL A 15 21.851 10.153 20.244 1.00 0.00 H new ATOM 209 N GLY A 16 21.230 14.075 17.253 1.00 0.00 N ATOM 210 CA GLY A 16 20.760 15.315 16.670 1.00 0.00 C ATOM 211 C GLY A 16 19.544 15.989 17.291 1.00 0.00 C ATOM 212 O GLY A 16 19.628 16.747 18.254 1.00 0.00 O ATOM 0 H GLY A 16 22.247 14.077 17.329 1.00 0.00 H new ATOM 0 HA2 GLY A 16 21.584 16.028 16.695 1.00 0.00 H new ATOM 0 HA3 GLY A 16 20.535 15.125 15.621 1.00 0.00 H new ATOM 216 N ARG A 17 18.371 15.806 16.678 1.00 0.00 N ATOM 217 CA ARG A 17 17.155 16.559 16.911 1.00 0.00 C ATOM 218 C ARG A 17 15.898 15.701 16.946 1.00 0.00 C ATOM 219 O ARG A 17 15.946 14.523 16.598 1.00 0.00 O ATOM 220 CB ARG A 17 16.994 17.644 15.850 1.00 0.00 C ATOM 221 CG ARG A 17 17.965 18.808 16.027 1.00 0.00 C ATOM 222 CD ARG A 17 19.092 18.791 14.998 1.00 0.00 C ATOM 223 NE ARG A 17 19.996 19.935 15.108 1.00 0.00 N ATOM 224 CZ ARG A 17 21.001 20.133 14.245 1.00 0.00 C ATOM 225 NH1 ARG A 17 21.231 19.335 13.194 1.00 0.00 N1+ ATOM 226 NH2 ARG A 17 21.830 21.170 14.424 1.00 0.00 N ATOM 0 H ARG A 17 18.247 15.085 15.967 1.00 0.00 H new ATOM 0 HA ARG A 17 17.264 17.001 17.901 1.00 0.00 H new ATOM 0 HB2 ARG A 17 17.141 17.203 14.864 1.00 0.00 H new ATOM 0 HB3 ARG A 17 15.973 18.024 15.880 1.00 0.00 H new ATOM 0 HG2 ARG A 17 17.419 19.748 15.947 1.00 0.00 H new ATOM 0 HG3 ARG A 17 18.392 18.772 17.029 1.00 0.00 H new ATOM 0 HD2 ARG A 17 19.666 17.872 15.114 1.00 0.00 H new ATOM 0 HD3 ARG A 17 18.660 18.773 13.997 1.00 0.00 H new ATOM 0 HE ARG A 17 19.857 20.603 15.866 1.00 0.00 H new ATOM 0 HH11 ARG A 17 20.626 18.532 13.021 1.00 0.00 H new ATOM 0 HH12 ARG A 17 22.011 19.530 12.566 1.00 0.00 H new ATOM 0 HH21 ARG A 17 21.693 21.802 15.213 1.00 0.00 H new ATOM 0 HH22 ARG A 17 22.598 21.328 13.771 1.00 0.00 H new ATOM 240 N TYR A 18 14.760 16.272 17.346 1.00 0.00 N ATOM 241 CA TYR A 18 13.451 15.650 17.334 1.00 0.00 C ATOM 242 C TYR A 18 12.270 16.567 17.050 1.00 0.00 C ATOM 243 O TYR A 18 11.143 16.079 16.998 1.00 0.00 O ATOM 244 CB TYR A 18 13.273 14.759 18.560 1.00 0.00 C ATOM 245 CG TYR A 18 13.196 15.369 19.939 1.00 0.00 C ATOM 246 CD1 TYR A 18 13.434 16.732 20.158 1.00 0.00 C ATOM 247 CD2 TYR A 18 12.884 14.550 21.031 1.00 0.00 C ATOM 248 CE1 TYR A 18 13.455 17.257 21.455 1.00 0.00 C ATOM 249 CE2 TYR A 18 12.848 15.072 22.329 1.00 0.00 C ATOM 250 CZ TYR A 18 13.183 16.422 22.557 1.00 0.00 C ATOM 251 OH TYR A 18 13.198 16.953 23.813 1.00 0.00 O ATOM 0 H TYR A 18 14.734 17.227 17.703 1.00 0.00 H new ATOM 0 HA TYR A 18 13.436 15.015 16.448 1.00 0.00 H new ATOM 0 HB2 TYR A 18 12.360 14.183 18.410 1.00 0.00 H new ATOM 0 HB3 TYR A 18 14.100 14.050 18.566 1.00 0.00 H new ATOM 0 HD1 TYR A 18 13.603 17.386 19.315 1.00 0.00 H new ATOM 0 HD2 TYR A 18 12.669 13.504 20.870 1.00 0.00 H new ATOM 0 HE1 TYR A 18 13.680 18.302 21.611 1.00 0.00 H new ATOM 0 HE2 TYR A 18 12.563 14.440 23.157 1.00 0.00 H new ATOM 0 HH TYR A 18 14.122 17.152 24.073 1.00 0.00 H new ATOM 261 N GLY A 19 12.474 17.876 16.887 1.00 0.00 N ATOM 262 CA GLY A 19 11.442 18.876 16.700 1.00 0.00 C ATOM 263 C GLY A 19 10.685 18.868 15.379 1.00 0.00 C ATOM 264 O GLY A 19 11.267 18.492 14.339 1.00 0.00 O ATOM 265 OXT GLY A 19 9.540 19.364 15.312 1.00 0.00 O ATOM 0 H GLY A 19 13.411 18.278 16.883 1.00 0.00 H new ATOM 0 HA2 GLY A 19 10.715 18.764 17.505 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.900 19.858 16.819 1.00 0.00 H new