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+ 158:sc= 1.23 (180deg=0.919) 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 17.670 11.649 19.135 1.00 0.00 N ATOM 2 CA GLY A 1 17.222 10.380 18.597 1.00 0.00 C ATOM 3 C GLY A 1 16.862 10.282 17.122 1.00 0.00 C ATOM 4 O GLY A 1 16.503 9.214 16.630 1.00 0.00 O ATOM 0 H2 GLY A 1 17.873 11.544 20.150 1.00 0.00 H new ATOM 0 HA2 GLY A 1 18.004 9.647 18.793 1.00 0.00 H new ATOM 0 HA3 GLY A 1 16.347 10.072 19.169 1.00 0.00 H new ATOM 8 N GLY A 2 16.902 11.382 16.366 1.00 0.00 N ATOM 9 CA GLY A 2 16.588 11.322 14.952 1.00 0.00 C ATOM 10 C GLY A 2 16.923 12.621 14.233 1.00 0.00 C ATOM 11 O GLY A 2 18.094 12.901 13.986 1.00 0.00 O ATOM 0 H GLY A 2 17.146 12.310 16.711 1.00 0.00 H new ATOM 0 HA2 GLY A 2 17.141 10.502 14.493 1.00 0.00 H new ATOM 0 HA3 GLY A 2 15.528 11.102 14.826 1.00 0.00 H new ATOM 15 N VAL A 3 15.887 13.394 13.901 1.00 0.00 N ATOM 16 CA VAL A 3 16.040 14.616 13.137 1.00 0.00 C ATOM 17 C VAL A 3 14.943 15.606 13.502 1.00 0.00 C ATOM 18 O VAL A 3 14.003 15.276 14.222 1.00 0.00 O ATOM 19 CB VAL A 3 16.054 14.259 11.654 1.00 0.00 C ATOM 20 CG1 VAL A 3 14.709 13.805 11.093 1.00 0.00 C ATOM 21 CG2 VAL A 3 16.692 15.318 10.759 1.00 0.00 C ATOM 0 H VAL A 3 14.923 13.184 14.158 1.00 0.00 H new ATOM 0 HA VAL A 3 16.983 15.109 13.374 1.00 0.00 H new ATOM 0 HB VAL A 3 16.707 13.387 11.629 1.00 0.00 H new ATOM 0 HG11 VAL A 3 14.816 13.573 10.033 1.00 0.00 H new ATOM 0 HG12 VAL A 3 14.373 12.916 11.627 1.00 0.00 H new ATOM 0 HG13 VAL A 3 13.975 14.601 11.217 1.00 0.00 H new ATOM 0 HG21 VAL A 3 16.661 14.985 9.722 1.00 0.00 H new ATOM 0 HG22 VAL A 3 16.143 16.255 10.856 1.00 0.00 H new ATOM 0 HG23 VAL A 3 17.728 15.472 11.059 1.00 0.00 H new ATOM 31 N GLY A 4 15.059 16.846 13.021 1.00 0.00 N ATOM 32 CA GLY A 4 14.073 17.890 13.214 1.00 0.00 C ATOM 33 C GLY A 4 14.701 19.269 13.363 1.00 0.00 C ATOM 34 O GLY A 4 15.327 19.761 12.427 1.00 0.00 O ATOM 0 H GLY A 4 15.864 17.150 12.474 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.387 17.897 12.367 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.482 17.666 14.102 1.00 0.00 H new ATOM 38 N LYS A 5 14.466 19.912 14.510 1.00 0.00 N ATOM 39 CA LYS A 5 14.739 21.293 14.851 1.00 0.00 C ATOM 40 C LYS A 5 15.475 21.380 16.180 1.00 0.00 C ATOM 41 O LYS A 5 16.550 21.972 16.251 1.00 0.00 O ATOM 42 CB LYS A 5 13.437 22.085 14.939 1.00 0.00 C ATOM 43 CG LYS A 5 12.283 21.752 13.998 1.00 0.00 C ATOM 44 CD LYS A 5 10.940 21.994 14.680 1.00 0.00 C ATOM 45 CE LYS A 5 9.770 21.521 13.822 1.00 0.00 C ATOM 46 NZ LYS A 5 9.740 20.056 13.690 1.00 0.00 N1+ ATOM 0 H LYS A 5 14.037 19.421 15.294 1.00 0.00 H new ATOM 0 HA LYS A 5 15.367 21.718 14.068 1.00 0.00 H new ATOM 0 HB2 LYS A 5 13.064 21.986 15.959 1.00 0.00 H new ATOM 0 HB3 LYS A 5 13.685 23.136 14.791 1.00 0.00 H new ATOM 0 HG2 LYS A 5 12.354 22.363 13.098 1.00 0.00 H new ATOM 0 HG3 LYS A 5 12.354 20.711 13.683 1.00 0.00 H new ATOM 0 HD2 LYS A 5 10.921 21.474 15.638 1.00 0.00 H new ATOM 0 HD3 LYS A 5 10.827 23.057 14.892 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.835 21.864 14.264 1.00 0.00 H new ATOM 0 HE3 LYS A 5 9.840 21.973 12.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.778 19.750 13.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 10.402 19.761 12.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 10.019 19.620 14.592 1.00 0.00 H new ATOM 60 N ILE A 6 14.882 20.800 17.226 1.00 0.00 N ATOM 61 CA ILE A 6 15.371 20.843 18.589 1.00 0.00 C ATOM 62 C ILE A 6 16.299 19.672 18.879 1.00 0.00 C ATOM 63 O ILE A 6 16.191 18.606 18.278 1.00 0.00 O ATOM 64 CB ILE A 6 14.230 20.957 19.596 1.00 0.00 C ATOM 65 CG1 ILE A 6 13.218 19.817 19.514 1.00 0.00 C ATOM 66 CG2 ILE A 6 13.532 22.305 19.442 1.00 0.00 C ATOM 67 CD1 ILE A 6 12.336 19.686 20.752 1.00 0.00 C ATOM 0 H ILE A 6 14.016 20.270 17.134 1.00 0.00 H new ATOM 0 HA ILE A 6 15.966 21.749 18.702 1.00 0.00 H new ATOM 0 HB ILE A 6 14.682 20.882 20.585 1.00 0.00 H new ATOM 0 HG12 ILE A 6 12.583 19.970 18.641 1.00 0.00 H new ATOM 0 HG13 ILE A 6 13.752 18.880 19.359 1.00 0.00 H new ATOM 0 HG21 ILE A 6 12.719 22.378 20.164 1.00 0.00 H new ATOM 0 HG22 ILE A 6 14.248 23.108 19.619 1.00 0.00 H new ATOM 0 HG23 ILE A 6 13.130 22.393 18.433 1.00 0.00 H new ATOM 0 HD11 ILE A 6 11.643 18.855 20.619 1.00 0.00 H new ATOM 0 HD12 ILE A 6 12.961 19.501 21.626 1.00 0.00 H new ATOM 0 HD13 ILE A 6 11.773 20.608 20.897 1.00 0.00 H new ATOM 79 N ILE A 7 17.263 19.876 19.780 1.00 0.00 N ATOM 80 CA ILE A 7 18.478 19.103 19.938 1.00 0.00 C ATOM 81 C ILE A 7 18.292 17.883 20.830 1.00 0.00 C ATOM 82 O ILE A 7 17.443 17.848 21.718 1.00 0.00 O ATOM 83 CB ILE A 7 19.572 20.049 20.425 1.00 0.00 C ATOM 84 CG1 ILE A 7 20.984 19.549 20.135 1.00 0.00 C ATOM 85 CG2 ILE A 7 19.455 20.408 21.903 1.00 0.00 C ATOM 86 CD1 ILE A 7 21.326 19.540 18.648 1.00 0.00 C ATOM 0 H ILE A 7 17.203 20.636 20.458 1.00 0.00 H new ATOM 0 HA ILE A 7 18.772 18.678 18.978 1.00 0.00 H new ATOM 0 HB ILE A 7 19.404 20.954 19.841 1.00 0.00 H new ATOM 0 HG12 ILE A 7 21.701 20.179 20.662 1.00 0.00 H new ATOM 0 HG13 ILE A 7 21.094 18.540 20.532 1.00 0.00 H new ATOM 0 HG21 ILE A 7 20.265 21.083 22.179 1.00 0.00 H new ATOM 0 HG22 ILE A 7 18.498 20.897 22.084 1.00 0.00 H new ATOM 0 HG23 ILE A 7 19.518 19.501 22.504 1.00 0.00 H new ATOM 0 HD11 ILE A 7 22.344 19.174 18.511 1.00 0.00 H new ATOM 0 HD12 ILE A 7 20.631 18.888 18.119 1.00 0.00 H new ATOM 0 HD13 ILE A 7 21.248 20.552 18.251 1.00 0.00 H new ATOM 98 N GLU A 8 19.047 16.812 20.575 1.00 0.00 N ATOM 99 CA GLU A 8 19.032 15.551 21.287 1.00 0.00 C ATOM 100 C GLU A 8 20.381 15.040 21.773 1.00 0.00 C ATOM 101 O GLU A 8 20.421 14.337 22.781 1.00 0.00 O ATOM 102 CB GLU A 8 18.328 14.528 20.401 1.00 0.00 C ATOM 103 CG GLU A 8 18.188 13.138 21.016 1.00 0.00 C ATOM 104 CD GLU A 8 17.261 12.172 20.293 1.00 0.00 C ATOM 105 OE1 GLU A 8 16.231 11.788 20.889 1.00 0.00 O ATOM 0 H GLU A 8 19.726 16.812 19.814 1.00 0.00 H new ATOM 0 HA GLU A 8 18.493 15.719 22.220 1.00 0.00 H new ATOM 0 HB2 GLU A 8 17.334 14.903 20.156 1.00 0.00 H new ATOM 0 HB3 GLU A 8 18.877 14.442 19.463 1.00 0.00 H new ATOM 0 HG2 GLU A 8 19.179 12.686 21.070 1.00 0.00 H new ATOM 0 HG3 GLU A 8 17.833 13.251 22.040 1.00 0.00 H new ATOM 112 N TYR A 9 21.469 15.329 21.056 1.00 0.00 N ATOM 113 CA TYR A 9 22.726 14.639 21.261 1.00 0.00 C ATOM 114 C TYR A 9 23.265 14.642 22.684 1.00 0.00 C ATOM 115 O TYR A 9 23.931 13.679 23.057 1.00 0.00 O ATOM 116 CB TYR A 9 23.801 15.198 20.333 1.00 0.00 C ATOM 117 CG TYR A 9 24.598 16.361 20.874 1.00 0.00 C ATOM 118 CD1 TYR A 9 24.223 17.666 20.533 1.00 0.00 C ATOM 119 CD2 TYR A 9 25.755 16.123 21.626 1.00 0.00 C ATOM 120 CE1 TYR A 9 24.970 18.733 21.048 1.00 0.00 C ATOM 121 CE2 TYR A 9 26.495 17.189 22.151 1.00 0.00 C ATOM 122 CZ TYR A 9 26.077 18.509 21.890 1.00 0.00 C ATOM 123 OH TYR A 9 26.789 19.553 22.404 1.00 0.00 O ATOM 0 H TYR A 9 21.495 16.041 20.327 1.00 0.00 H new ATOM 0 HA TYR A 9 22.491 13.599 21.033 1.00 0.00 H new ATOM 0 HB2 TYR A 9 24.492 14.393 20.083 1.00 0.00 H new ATOM 0 HB3 TYR A 9 23.325 15.510 19.403 1.00 0.00 H new ATOM 0 HD1 TYR A 9 23.376 17.846 19.887 1.00 0.00 H new ATOM 0 HD2 TYR A 9 26.079 15.108 21.803 1.00 0.00 H new ATOM 0 HE1 TYR A 9 24.692 19.746 20.795 1.00 0.00 H new ATOM 0 HE2 TYR A 9 27.375 17.002 22.748 1.00 0.00 H new ATOM 0 HH TYR A 9 27.516 19.209 22.963 1.00 0.00 H new ATOM 133 N PHE A 10 22.927 15.601 23.550 1.00 0.00 N ATOM 134 CA PHE A 10 23.305 15.703 24.945 1.00 0.00 C ATOM 135 C PHE A 10 22.648 14.652 25.830 1.00 0.00 C ATOM 136 O PHE A 10 23.275 14.298 26.826 1.00 0.00 O ATOM 137 CB PHE A 10 22.975 17.127 25.382 1.00 0.00 C ATOM 138 CG PHE A 10 21.511 17.416 25.615 1.00 0.00 C ATOM 139 CD1 PHE A 10 20.601 17.548 24.560 1.00 0.00 C ATOM 140 CD2 PHE A 10 21.035 17.452 26.931 1.00 0.00 C ATOM 141 CE1 PHE A 10 19.235 17.709 24.823 1.00 0.00 C ATOM 142 CE2 PHE A 10 19.670 17.612 27.196 1.00 0.00 C ATOM 143 CZ PHE A 10 18.763 17.760 26.140 1.00 0.00 C ATOM 0 H PHE A 10 22.337 16.382 23.263 1.00 0.00 H new ATOM 0 HA PHE A 10 24.370 15.500 25.057 1.00 0.00 H new ATOM 0 HB2 PHE A 10 23.520 17.341 26.301 1.00 0.00 H new ATOM 0 HB3 PHE A 10 23.347 17.816 24.623 1.00 0.00 H new ATOM 0 HD1 PHE A 10 20.953 17.526 23.539 1.00 0.00 H new ATOM 0 HD2 PHE A 10 21.730 17.355 27.752 1.00 0.00 H new ATOM 0 HE1 PHE A 10 18.539 17.795 24.002 1.00 0.00 H new ATOM 0 HE2 PHE A 10 19.316 17.621 28.216 1.00 0.00 H new ATOM 0 HZ PHE A 10 17.712 17.912 26.339 1.00 0.00 H new ATOM 153 N ILE A 11 21.514 14.068 25.437 1.00 0.00 N ATOM 154 CA ILE A 11 20.869 12.912 26.026 1.00 0.00 C ATOM 155 C ILE A 11 20.956 11.696 25.115 1.00 0.00 C ATOM 156 O ILE A 11 20.141 10.780 25.207 1.00 0.00 O ATOM 157 CB ILE A 11 19.431 13.229 26.427 1.00 0.00 C ATOM 158 CG1 ILE A 11 18.564 13.858 25.341 1.00 0.00 C ATOM 159 CG2 ILE A 11 19.448 14.084 27.691 1.00 0.00 C ATOM 160 CD1 ILE A 11 17.086 13.937 25.714 1.00 0.00 C ATOM 0 H ILE A 11 20.990 14.424 24.638 1.00 0.00 H new ATOM 0 HA ILE A 11 21.409 12.658 26.938 1.00 0.00 H new ATOM 0 HB ILE A 11 18.948 12.269 26.611 1.00 0.00 H new ATOM 0 HG12 ILE A 11 18.932 14.862 25.129 1.00 0.00 H new ATOM 0 HG13 ILE A 11 18.669 13.280 24.423 1.00 0.00 H new ATOM 0 HG21 ILE A 11 18.425 14.317 27.987 1.00 0.00 H new ATOM 0 HG22 ILE A 11 19.942 13.537 28.494 1.00 0.00 H new ATOM 0 HG23 ILE A 11 19.989 15.010 27.497 1.00 0.00 H new ATOM 0 HD11 ILE A 11 16.528 14.395 24.897 1.00 0.00 H new ATOM 0 HD12 ILE A 11 16.703 12.933 25.897 1.00 0.00 H new ATOM 0 HD13 ILE A 11 16.970 14.540 26.615 1.00 0.00 H new ATOM 172 N GLY A 12 21.902 11.673 24.174 1.00 0.00 N ATOM 173 CA GLY A 12 21.986 10.683 23.119 1.00 0.00 C ATOM 174 C GLY A 12 23.398 10.191 22.832 1.00 0.00 C ATOM 175 O GLY A 12 23.731 9.036 23.090 1.00 0.00 O ATOM 0 H GLY A 12 22.649 12.367 24.131 1.00 0.00 H new ATOM 0 HA2 GLY A 12 21.364 9.829 23.388 1.00 0.00 H new ATOM 0 HA3 GLY A 12 21.569 11.106 22.205 1.00 0.00 H new ATOM 179 N GLY A 13 24.243 11.054 22.263 1.00 0.00 N ATOM 180 CA GLY A 13 25.541 10.815 21.665 1.00 0.00 C ATOM 181 C GLY A 13 25.807 11.833 20.566 1.00 0.00 C ATOM 182 O GLY A 13 26.549 12.789 20.780 1.00 0.00 O ATOM 0 H GLY A 13 23.999 12.043 22.209 1.00 0.00 H new ATOM 0 HA2 GLY A 13 26.318 10.879 22.427 1.00 0.00 H new ATOM 0 HA3 GLY A 13 25.580 9.806 21.254 1.00 0.00 H new ATOM 186 N GLY A 14 25.263 11.572 19.375 1.00 0.00 N ATOM 187 CA GLY A 14 25.631 12.262 18.155 1.00 0.00 C ATOM 188 C GLY A 14 24.663 12.237 16.981 1.00 0.00 C ATOM 189 O GLY A 14 24.980 12.822 15.947 1.00 0.00 O ATOM 0 H GLY A 14 24.543 10.862 19.238 1.00 0.00 H new ATOM 0 HA2 GLY A 14 25.816 13.306 18.409 1.00 0.00 H new ATOM 0 HA3 GLY A 14 26.578 11.845 17.812 1.00 0.00 H new ATOM 193 N VAL A 15 23.476 11.638 17.091 1.00 0.00 N ATOM 194 CA VAL A 15 22.516 11.574 16.007 1.00 0.00 C ATOM 195 C VAL A 15 21.927 12.933 15.654 1.00 0.00 C ATOM 196 O VAL A 15 21.590 13.238 14.512 1.00 0.00 O ATOM 197 CB VAL A 15 21.466 10.496 16.259 1.00 0.00 C ATOM 198 CG1 VAL A 15 20.325 10.434 15.248 1.00 0.00 C ATOM 199 CG2 VAL A 15 22.166 9.141 16.211 1.00 0.00 C ATOM 0 H VAL A 15 23.159 11.182 17.946 1.00 0.00 H new ATOM 0 HA VAL A 15 23.059 11.271 15.111 1.00 0.00 H new ATOM 0 HB VAL A 15 21.019 10.745 17.221 1.00 0.00 H new ATOM 0 HG11 VAL A 15 19.638 9.634 15.523 1.00 0.00 H new ATOM 0 HG12 VAL A 15 19.791 11.384 15.243 1.00 0.00 H new ATOM 0 HG13 VAL A 15 20.729 10.240 14.255 1.00 0.00 H new ATOM 0 HG21 VAL A 15 21.438 8.349 16.388 1.00 0.00 H new ATOM 0 HG22 VAL A 15 22.622 9.002 15.231 1.00 0.00 H new ATOM 0 HG23 VAL A 15 22.938 9.103 16.979 1.00 0.00 H new ATOM 209 N GLY A 16 21.831 13.833 16.635 1.00 0.00 N ATOM 210 CA GLY A 16 21.657 15.263 16.478 1.00 0.00 C ATOM 211 C GLY A 16 20.353 15.780 17.069 1.00 0.00 C ATOM 212 O GLY A 16 20.317 16.069 18.263 1.00 0.00 O ATOM 0 H GLY A 16 21.876 13.557 17.616 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.492 15.778 16.953 1.00 0.00 H new ATOM 0 HA3 GLY A 16 21.691 15.512 15.417 1.00 0.00 H new ATOM 216 N ARG A 17 19.298 15.956 16.270 1.00 0.00 N ATOM 217 CA ARG A 17 17.986 16.466 16.614 1.00 0.00 C ATOM 218 C ARG A 17 16.964 15.377 16.904 1.00 0.00 C ATOM 219 O ARG A 17 17.325 14.203 16.845 1.00 0.00 O ATOM 220 CB ARG A 17 17.499 17.481 15.584 1.00 0.00 C ATOM 221 CG ARG A 17 18.248 18.810 15.623 1.00 0.00 C ATOM 222 CD ARG A 17 19.564 18.811 14.850 1.00 0.00 C ATOM 223 NE ARG A 17 20.156 20.148 14.814 1.00 0.00 N ATOM 224 CZ ARG A 17 21.059 20.570 13.919 1.00 0.00 C ATOM 225 NH1 ARG A 17 21.534 19.861 12.886 1.00 0.00 N1+ ATOM 226 NH2 ARG A 17 21.541 21.818 13.991 1.00 0.00 N ATOM 0 H ARG A 17 19.355 15.722 15.279 1.00 0.00 H new ATOM 0 HA ARG A 17 18.098 16.994 17.561 1.00 0.00 H new ATOM 0 HB2 ARG A 17 17.597 17.049 14.588 1.00 0.00 H new ATOM 0 HB3 ARG A 17 16.438 17.668 15.747 1.00 0.00 H new ATOM 0 HG2 ARG A 17 17.602 19.590 15.219 1.00 0.00 H new ATOM 0 HG3 ARG A 17 18.450 19.070 16.662 1.00 0.00 H new ATOM 0 HD2 ARG A 17 20.262 18.114 15.314 1.00 0.00 H new ATOM 0 HD3 ARG A 17 19.391 18.459 13.833 1.00 0.00 H new ATOM 0 HE ARG A 17 19.857 20.813 15.528 1.00 0.00 H new ATOM 0 HH11 ARG A 17 21.206 18.908 12.728 1.00 0.00 H new ATOM 0 HH12 ARG A 17 22.223 20.274 12.258 1.00 0.00 H new ATOM 0 HH21 ARG A 17 21.220 22.447 14.727 1.00 0.00 H new ATOM 0 HH22 ARG A 17 22.229 22.139 13.310 1.00 0.00 H new ATOM 240 N TYR A 18 15.713 15.684 17.257 1.00 0.00 N ATOM 241 CA TYR A 18 14.659 14.727 17.522 1.00 0.00 C ATOM 242 C TYR A 18 13.245 15.284 17.424 1.00 0.00 C ATOM 243 O TYR A 18 12.293 14.514 17.524 1.00 0.00 O ATOM 244 CB TYR A 18 14.807 14.097 18.904 1.00 0.00 C ATOM 245 CG TYR A 18 14.366 14.899 20.105 1.00 0.00 C ATOM 246 CD1 TYR A 18 14.927 16.161 20.333 1.00 0.00 C ATOM 247 CD2 TYR A 18 13.455 14.390 21.039 1.00 0.00 C ATOM 248 CE1 TYR A 18 14.521 16.943 21.421 1.00 0.00 C ATOM 249 CE2 TYR A 18 13.056 15.164 22.135 1.00 0.00 C ATOM 250 CZ TYR A 18 13.565 16.462 22.338 1.00 0.00 C ATOM 251 OH TYR A 18 13.200 17.223 23.409 1.00 0.00 O ATOM 0 H TYR A 18 15.404 16.650 17.368 1.00 0.00 H new ATOM 0 HA TYR A 18 14.784 13.989 16.730 1.00 0.00 H new ATOM 0 HB2 TYR A 18 14.248 13.161 18.905 1.00 0.00 H new ATOM 0 HB3 TYR A 18 15.857 13.841 19.042 1.00 0.00 H new ATOM 0 HD1 TYR A 18 15.684 16.537 19.660 1.00 0.00 H new ATOM 0 HD2 TYR A 18 13.058 13.394 20.913 1.00 0.00 H new ATOM 0 HE1 TYR A 18 14.945 17.926 21.559 1.00 0.00 H new ATOM 0 HE2 TYR A 18 12.344 14.758 22.839 1.00 0.00 H new ATOM 0 HH TYR A 18 12.531 16.742 23.939 1.00 0.00 H new ATOM 261 N GLY A 19 13.034 16.595 17.283 1.00 0.00 N ATOM 262 CA GLY A 19 11.725 17.210 17.369 1.00 0.00 C ATOM 263 C GLY A 19 11.609 18.418 16.450 1.00 0.00 C ATOM 264 O GLY A 19 12.635 19.114 16.293 1.00 0.00 O ATOM 265 OXT GLY A 19 10.506 18.643 15.905 1.00 0.00 O ATOM 0 H GLY A 19 13.785 17.261 17.103 1.00 0.00 H new ATOM 0 HA2 GLY A 19 10.961 16.478 17.106 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.533 17.516 18.398 1.00 0.00 H new