USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, 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 NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ -143:sc= 0.347 (180deg=0.0431) USER MOD Single : A 5 LYS NZ :NH3+ -111:sc= 0.894 (180deg=-0.548) 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 18.142 13.058 19.931 1.00 0.00 N ATOM 2 CA GLY A 1 18.275 11.648 19.623 1.00 0.00 C ATOM 3 C GLY A 1 17.904 11.145 18.235 1.00 0.00 C ATOM 4 O GLY A 1 17.829 9.940 18.007 1.00 0.00 O ATOM 0 H2 GLY A 1 18.924 13.353 20.550 1.00 0.00 H new ATOM 0 HA2 GLY A 1 19.314 11.371 19.804 1.00 0.00 H new ATOM 0 HA3 GLY A 1 17.668 11.098 20.342 1.00 0.00 H new ATOM 8 N GLY A 2 17.641 12.048 17.289 1.00 0.00 N ATOM 9 CA GLY A 2 17.283 11.784 15.910 1.00 0.00 C ATOM 10 C GLY A 2 17.509 12.948 14.955 1.00 0.00 C ATOM 11 O GLY A 2 18.499 13.658 15.117 1.00 0.00 O ATOM 0 H GLY A 2 17.677 13.048 17.488 1.00 0.00 H new ATOM 0 HA2 GLY A 2 17.858 10.927 15.558 1.00 0.00 H new ATOM 0 HA3 GLY A 2 16.231 11.500 15.871 1.00 0.00 H new ATOM 15 N VAL A 3 16.594 13.161 14.007 1.00 0.00 N ATOM 16 CA VAL A 3 16.617 14.256 13.058 1.00 0.00 C ATOM 17 C VAL A 3 15.690 15.399 13.445 1.00 0.00 C ATOM 18 O VAL A 3 14.713 15.170 14.154 1.00 0.00 O ATOM 19 CB VAL A 3 16.312 13.686 11.675 1.00 0.00 C ATOM 20 CG1 VAL A 3 14.894 13.134 11.562 1.00 0.00 C ATOM 21 CG2 VAL A 3 16.560 14.632 10.504 1.00 0.00 C ATOM 0 H VAL A 3 15.789 12.547 13.882 1.00 0.00 H new ATOM 0 HA VAL A 3 17.608 14.710 13.054 1.00 0.00 H new ATOM 0 HB VAL A 3 17.038 12.877 11.593 1.00 0.00 H new ATOM 0 HG11 VAL A 3 14.735 12.743 10.557 1.00 0.00 H new ATOM 0 HG12 VAL A 3 14.756 12.334 12.289 1.00 0.00 H new ATOM 0 HG13 VAL A 3 14.177 13.931 11.759 1.00 0.00 H new ATOM 0 HG21 VAL A 3 16.312 14.128 9.570 1.00 0.00 H new ATOM 0 HG22 VAL A 3 15.936 15.519 10.614 1.00 0.00 H new ATOM 0 HG23 VAL A 3 17.609 14.926 10.490 1.00 0.00 H new ATOM 31 N GLY A 4 15.894 16.628 12.964 1.00 0.00 N ATOM 32 CA GLY A 4 14.885 17.666 13.029 1.00 0.00 C ATOM 33 C GLY A 4 15.414 19.062 13.323 1.00 0.00 C ATOM 34 O GLY A 4 16.576 19.386 13.087 1.00 0.00 O ATOM 0 H GLY A 4 16.764 16.922 12.521 1.00 0.00 H new ATOM 0 HA2 GLY A 4 14.349 17.690 12.080 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.160 17.399 13.798 1.00 0.00 H new ATOM 38 N LYS A 5 14.524 19.905 13.852 1.00 0.00 N ATOM 39 CA LYS A 5 14.691 21.317 14.135 1.00 0.00 C ATOM 40 C LYS A 5 15.506 21.588 15.391 1.00 0.00 C ATOM 41 O LYS A 5 16.693 21.882 15.264 1.00 0.00 O ATOM 42 CB LYS A 5 13.365 22.073 14.151 1.00 0.00 C ATOM 43 CG LYS A 5 12.614 22.007 12.824 1.00 0.00 C ATOM 44 CD LYS A 5 11.358 22.872 12.860 1.00 0.00 C ATOM 45 CE LYS A 5 10.235 22.312 11.992 1.00 0.00 C ATOM 46 NZ LYS A 5 9.731 21.026 12.497 1.00 0.00 N1+ ATOM 0 H LYS A 5 13.592 19.582 14.112 1.00 0.00 H new ATOM 0 HA LYS A 5 15.274 21.708 13.301 1.00 0.00 H new ATOM 0 HB2 LYS A 5 12.732 21.665 14.939 1.00 0.00 H new ATOM 0 HB3 LYS A 5 13.553 23.117 14.402 1.00 0.00 H new ATOM 0 HG2 LYS A 5 13.266 22.341 12.017 1.00 0.00 H new ATOM 0 HG3 LYS A 5 12.342 20.974 12.608 1.00 0.00 H new ATOM 0 HD2 LYS A 5 11.009 22.957 13.889 1.00 0.00 H new ATOM 0 HD3 LYS A 5 11.605 23.879 12.523 1.00 0.00 H new ATOM 0 HE2 LYS A 5 9.416 23.031 11.952 1.00 0.00 H new ATOM 0 HE3 LYS A 5 10.596 22.183 10.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.998 20.266 11.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 10.143 20.835 13.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.695 21.066 12.577 1.00 0.00 H new ATOM 60 N ILE A 6 14.918 21.420 16.578 1.00 0.00 N ATOM 61 CA ILE A 6 15.572 21.769 17.823 1.00 0.00 C ATOM 62 C ILE A 6 16.562 20.711 18.289 1.00 0.00 C ATOM 63 O ILE A 6 16.429 19.518 18.026 1.00 0.00 O ATOM 64 CB ILE A 6 14.577 22.151 18.916 1.00 0.00 C ATOM 65 CG1 ILE A 6 13.717 20.994 19.415 1.00 0.00 C ATOM 66 CG2 ILE A 6 13.784 23.355 18.416 1.00 0.00 C ATOM 67 CD1 ILE A 6 13.107 21.206 20.798 1.00 0.00 C ATOM 0 H ILE A 6 13.979 21.039 16.694 1.00 0.00 H new ATOM 0 HA ILE A 6 16.161 22.661 17.611 1.00 0.00 H new ATOM 0 HB ILE A 6 15.121 22.428 19.819 1.00 0.00 H new ATOM 0 HG12 ILE A 6 12.912 20.822 18.700 1.00 0.00 H new ATOM 0 HG13 ILE A 6 14.325 20.089 19.435 1.00 0.00 H new ATOM 0 HG21 ILE A 6 13.061 23.655 19.175 1.00 0.00 H new ATOM 0 HG22 ILE A 6 14.465 24.182 18.216 1.00 0.00 H new ATOM 0 HG23 ILE A 6 13.258 23.089 17.499 1.00 0.00 H new ATOM 0 HD11 ILE A 6 12.513 20.334 21.071 1.00 0.00 H new ATOM 0 HD12 ILE A 6 13.903 21.346 21.529 1.00 0.00 H new ATOM 0 HD13 ILE A 6 12.469 22.090 20.783 1.00 0.00 H new ATOM 79 N ILE A 7 17.619 21.191 18.948 1.00 0.00 N ATOM 80 CA ILE A 7 18.761 20.404 19.371 1.00 0.00 C ATOM 81 C ILE A 7 18.394 19.305 20.357 1.00 0.00 C ATOM 82 O ILE A 7 17.640 19.571 21.290 1.00 0.00 O ATOM 83 CB ILE A 7 19.872 21.335 19.848 1.00 0.00 C ATOM 84 CG1 ILE A 7 21.161 20.586 20.176 1.00 0.00 C ATOM 85 CG2 ILE A 7 19.431 22.161 21.053 1.00 0.00 C ATOM 86 CD1 ILE A 7 21.871 20.003 18.957 1.00 0.00 C ATOM 0 H ILE A 7 17.698 22.174 19.207 1.00 0.00 H new ATOM 0 HA ILE A 7 19.146 19.852 18.514 1.00 0.00 H new ATOM 0 HB ILE A 7 20.080 22.008 19.016 1.00 0.00 H new ATOM 0 HG12 ILE A 7 21.842 21.265 20.690 1.00 0.00 H new ATOM 0 HG13 ILE A 7 20.932 19.778 20.871 1.00 0.00 H new ATOM 0 HG21 ILE A 7 20.247 22.813 21.366 1.00 0.00 H new ATOM 0 HG22 ILE A 7 18.566 22.767 20.782 1.00 0.00 H new ATOM 0 HG23 ILE A 7 19.164 21.494 21.873 1.00 0.00 H new ATOM 0 HD11 ILE A 7 22.777 19.487 19.276 1.00 0.00 H new ATOM 0 HD12 ILE A 7 21.210 19.298 18.454 1.00 0.00 H new ATOM 0 HD13 ILE A 7 22.134 20.807 18.270 1.00 0.00 H new ATOM 98 N GLU A 8 18.983 18.118 20.195 1.00 0.00 N ATOM 99 CA GLU A 8 18.691 16.884 20.897 1.00 0.00 C ATOM 100 C GLU A 8 19.926 16.040 21.176 1.00 0.00 C ATOM 101 O GLU A 8 19.844 14.884 21.587 1.00 0.00 O ATOM 102 CB GLU A 8 17.657 16.101 20.094 1.00 0.00 C ATOM 103 CG GLU A 8 16.935 14.995 20.857 1.00 0.00 C ATOM 104 CD GLU A 8 16.965 13.650 20.146 1.00 0.00 C ATOM 105 OE1 GLU A 8 15.923 12.960 20.113 1.00 0.00 O ATOM 0 H GLU A 8 19.733 17.994 19.515 1.00 0.00 H new ATOM 0 HA GLU A 8 18.293 17.141 21.879 1.00 0.00 H new ATOM 0 HB2 GLU A 8 16.913 16.800 19.712 1.00 0.00 H new ATOM 0 HB3 GLU A 8 18.152 15.659 19.230 1.00 0.00 H new ATOM 0 HG2 GLU A 8 17.390 14.887 21.842 1.00 0.00 H new ATOM 0 HG3 GLU A 8 15.898 15.291 21.015 1.00 0.00 H new ATOM 112 N TYR A 9 21.134 16.541 20.904 1.00 0.00 N ATOM 113 CA TYR A 9 22.348 15.752 20.959 1.00 0.00 C ATOM 114 C TYR A 9 22.745 15.326 22.365 1.00 0.00 C ATOM 115 O TYR A 9 23.360 14.276 22.539 1.00 0.00 O ATOM 116 CB TYR A 9 23.455 16.422 20.150 1.00 0.00 C ATOM 117 CG TYR A 9 24.545 17.061 20.976 1.00 0.00 C ATOM 118 CD1 TYR A 9 25.749 16.362 21.133 1.00 0.00 C ATOM 119 CD2 TYR A 9 24.385 18.302 21.604 1.00 0.00 C ATOM 120 CE1 TYR A 9 26.793 16.922 21.879 1.00 0.00 C ATOM 121 CE2 TYR A 9 25.424 18.900 22.328 1.00 0.00 C ATOM 122 CZ TYR A 9 26.623 18.179 22.491 1.00 0.00 C ATOM 123 OH TYR A 9 27.663 18.723 23.188 1.00 0.00 O ATOM 0 H TYR A 9 21.288 17.514 20.638 1.00 0.00 H new ATOM 0 HA TYR A 9 22.146 14.796 20.476 1.00 0.00 H new ATOM 0 HB2 TYR A 9 23.906 15.679 19.492 1.00 0.00 H new ATOM 0 HB3 TYR A 9 23.008 17.184 19.511 1.00 0.00 H new ATOM 0 HD1 TYR A 9 25.872 15.390 20.678 1.00 0.00 H new ATOM 0 HD2 TYR A 9 23.436 18.811 21.528 1.00 0.00 H new ATOM 0 HE1 TYR A 9 27.727 16.391 21.985 1.00 0.00 H new ATOM 0 HE2 TYR A 9 25.309 19.887 22.750 1.00 0.00 H new ATOM 0 HH TYR A 9 27.394 19.593 23.551 1.00 0.00 H new ATOM 133 N PHE A 10 22.361 16.077 23.400 1.00 0.00 N ATOM 134 CA PHE A 10 22.535 15.774 24.806 1.00 0.00 C ATOM 135 C PHE A 10 21.517 14.849 25.458 1.00 0.00 C ATOM 136 O PHE A 10 21.721 14.422 26.593 1.00 0.00 O ATOM 137 CB PHE A 10 22.577 17.087 25.582 1.00 0.00 C ATOM 138 CG PHE A 10 21.296 17.887 25.585 1.00 0.00 C ATOM 139 CD1 PHE A 10 20.390 17.778 26.647 1.00 0.00 C ATOM 140 CD2 PHE A 10 20.980 18.693 24.485 1.00 0.00 C ATOM 141 CE1 PHE A 10 19.179 18.479 26.650 1.00 0.00 C ATOM 142 CE2 PHE A 10 19.752 19.367 24.473 1.00 0.00 C ATOM 143 CZ PHE A 10 18.852 19.269 25.541 1.00 0.00 C ATOM 0 H PHE A 10 21.890 16.971 23.259 1.00 0.00 H new ATOM 0 HA PHE A 10 23.466 15.209 24.847 1.00 0.00 H new ATOM 0 HB2 PHE A 10 22.850 16.869 26.614 1.00 0.00 H new ATOM 0 HB3 PHE A 10 23.371 17.708 25.167 1.00 0.00 H new ATOM 0 HD1 PHE A 10 20.631 17.138 27.483 1.00 0.00 H new ATOM 0 HD2 PHE A 10 21.670 18.793 23.661 1.00 0.00 H new ATOM 0 HE1 PHE A 10 18.508 18.412 27.493 1.00 0.00 H new ATOM 0 HE2 PHE A 10 19.493 19.977 23.620 1.00 0.00 H new ATOM 0 HZ PHE A 10 17.912 19.799 25.510 1.00 0.00 H new ATOM 153 N ILE A 11 20.440 14.508 24.747 1.00 0.00 N ATOM 154 CA ILE A 11 19.398 13.576 25.128 1.00 0.00 C ATOM 155 C ILE A 11 19.086 12.610 23.994 1.00 0.00 C ATOM 156 O ILE A 11 18.168 12.804 23.201 1.00 0.00 O ATOM 157 CB ILE A 11 18.137 14.257 25.655 1.00 0.00 C ATOM 158 CG1 ILE A 11 17.672 15.429 24.796 1.00 0.00 C ATOM 159 CG2 ILE A 11 18.337 14.642 27.118 1.00 0.00 C ATOM 160 CD1 ILE A 11 16.189 15.720 25.008 1.00 0.00 C ATOM 0 H ILE A 11 20.269 14.910 23.825 1.00 0.00 H new ATOM 0 HA ILE A 11 19.792 13.001 25.966 1.00 0.00 H new ATOM 0 HB ILE A 11 17.321 13.538 25.592 1.00 0.00 H new ATOM 0 HG12 ILE A 11 18.257 16.316 25.040 1.00 0.00 H new ATOM 0 HG13 ILE A 11 17.854 15.206 23.745 1.00 0.00 H new ATOM 0 HG21 ILE A 11 17.436 15.128 27.493 1.00 0.00 H new ATOM 0 HG22 ILE A 11 18.537 13.746 27.706 1.00 0.00 H new ATOM 0 HG23 ILE A 11 19.181 15.327 27.202 1.00 0.00 H new ATOM 0 HD11 ILE A 11 15.890 16.560 24.381 1.00 0.00 H new ATOM 0 HD12 ILE A 11 15.604 14.841 24.739 1.00 0.00 H new ATOM 0 HD13 ILE A 11 16.013 15.967 26.055 1.00 0.00 H new ATOM 172 N GLY A 12 19.914 11.568 23.897 1.00 0.00 N ATOM 173 CA GLY A 12 19.943 10.636 22.788 1.00 0.00 C ATOM 174 C GLY A 12 21.322 10.499 22.157 1.00 0.00 C ATOM 175 O GLY A 12 21.461 10.383 20.942 1.00 0.00 O ATOM 0 H GLY A 12 20.603 11.350 24.617 1.00 0.00 H new ATOM 0 HA2 GLY A 12 19.610 9.658 23.135 1.00 0.00 H new ATOM 0 HA3 GLY A 12 19.233 10.963 22.028 1.00 0.00 H new ATOM 179 N GLY A 13 22.380 10.528 22.971 1.00 0.00 N ATOM 180 CA GLY A 13 23.735 10.107 22.677 1.00 0.00 C ATOM 181 C GLY A 13 24.562 11.166 21.962 1.00 0.00 C ATOM 182 O GLY A 13 25.618 11.601 22.416 1.00 0.00 O ATOM 0 H GLY A 13 22.295 10.876 23.926 1.00 0.00 H new ATOM 0 HA2 GLY A 13 24.233 9.837 23.609 1.00 0.00 H new ATOM 0 HA3 GLY A 13 23.702 9.208 22.062 1.00 0.00 H new ATOM 186 N GLY A 14 24.052 11.614 20.812 1.00 0.00 N ATOM 187 CA GLY A 14 24.685 12.580 19.937 1.00 0.00 C ATOM 188 C GLY A 14 24.032 12.757 18.574 1.00 0.00 C ATOM 189 O GLY A 14 24.297 13.715 17.852 1.00 0.00 O ATOM 0 H GLY A 14 23.150 11.295 20.459 1.00 0.00 H new ATOM 0 HA2 GLY A 14 24.700 13.546 20.442 1.00 0.00 H new ATOM 0 HA3 GLY A 14 25.723 12.283 19.787 1.00 0.00 H new ATOM 193 N VAL A 15 23.102 11.864 18.227 1.00 0.00 N ATOM 194 CA VAL A 15 22.478 11.715 16.928 1.00 0.00 C ATOM 195 C VAL A 15 21.931 12.992 16.306 1.00 0.00 C ATOM 196 O VAL A 15 22.008 13.083 15.083 1.00 0.00 O ATOM 197 CB VAL A 15 21.423 10.615 17.013 1.00 0.00 C ATOM 198 CG1 VAL A 15 20.700 10.302 15.706 1.00 0.00 C ATOM 199 CG2 VAL A 15 21.964 9.297 17.561 1.00 0.00 C ATOM 0 H VAL A 15 22.747 11.184 18.899 1.00 0.00 H new ATOM 0 HA VAL A 15 23.269 11.433 16.234 1.00 0.00 H new ATOM 0 HB VAL A 15 20.705 11.052 17.707 1.00 0.00 H new ATOM 0 HG11 VAL A 15 19.972 9.508 15.874 1.00 0.00 H new ATOM 0 HG12 VAL A 15 20.187 11.196 15.351 1.00 0.00 H new ATOM 0 HG13 VAL A 15 21.424 9.978 14.958 1.00 0.00 H new ATOM 0 HG21 VAL A 15 21.162 8.560 17.594 1.00 0.00 H new ATOM 0 HG22 VAL A 15 22.763 8.935 16.914 1.00 0.00 H new ATOM 0 HG23 VAL A 15 22.354 9.454 18.567 1.00 0.00 H new ATOM 209 N GLY A 16 21.528 14.025 17.049 1.00 0.00 N ATOM 210 CA GLY A 16 21.381 15.382 16.561 1.00 0.00 C ATOM 211 C GLY A 16 20.223 16.174 17.148 1.00 0.00 C ATOM 212 O GLY A 16 20.409 16.936 18.095 1.00 0.00 O ATOM 0 H GLY A 16 21.290 13.929 18.036 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.306 15.923 16.763 1.00 0.00 H new ATOM 0 HA3 GLY A 16 21.261 15.348 15.478 1.00 0.00 H new ATOM 216 N ARG A 17 19.032 16.115 16.547 1.00 0.00 N ATOM 217 CA ARG A 17 17.885 16.970 16.771 1.00 0.00 C ATOM 218 C ARG A 17 16.599 16.191 17.009 1.00 0.00 C ATOM 219 O ARG A 17 16.671 14.968 17.108 1.00 0.00 O ATOM 220 CB ARG A 17 17.785 17.930 15.589 1.00 0.00 C ATOM 221 CG ARG A 17 18.901 18.969 15.652 1.00 0.00 C ATOM 222 CD ARG A 17 19.939 18.839 14.541 1.00 0.00 C ATOM 223 NE ARG A 17 19.430 19.240 13.230 1.00 0.00 N ATOM 224 CZ ARG A 17 20.112 19.225 12.076 1.00 0.00 C ATOM 225 NH1 ARG A 17 21.407 18.904 11.955 1.00 0.00 N1+ ATOM 226 NH2 ARG A 17 19.479 19.579 10.949 1.00 0.00 N ATOM 0 H ARG A 17 18.839 15.409 15.837 1.00 0.00 H new ATOM 0 HA ARG A 17 18.026 17.534 17.693 1.00 0.00 H new ATOM 0 HB2 ARG A 17 17.850 17.374 14.654 1.00 0.00 H new ATOM 0 HB3 ARG A 17 16.815 18.428 15.597 1.00 0.00 H new ATOM 0 HG2 ARG A 17 18.459 19.964 15.606 1.00 0.00 H new ATOM 0 HG3 ARG A 17 19.404 18.888 16.616 1.00 0.00 H new ATOM 0 HD2 ARG A 17 20.807 19.450 14.790 1.00 0.00 H new ATOM 0 HD3 ARG A 17 20.281 17.805 14.491 1.00 0.00 H new ATOM 0 HE ARG A 17 18.463 19.562 13.190 1.00 0.00 H new ATOM 0 HH11 ARG A 17 21.948 18.646 12.780 1.00 0.00 H new ATOM 0 HH12 ARG A 17 21.852 18.917 11.037 1.00 0.00 H new ATOM 0 HH21 ARG A 17 18.497 19.853 10.980 1.00 0.00 H new ATOM 0 HH22 ARG A 17 19.979 19.575 10.060 1.00 0.00 H new ATOM 240 N TYR A 18 15.436 16.827 17.171 1.00 0.00 N ATOM 241 CA TYR A 18 14.146 16.167 17.181 1.00 0.00 C ATOM 242 C TYR A 18 12.941 17.017 16.803 1.00 0.00 C ATOM 243 O TYR A 18 11.858 16.466 16.615 1.00 0.00 O ATOM 244 CB TYR A 18 13.874 15.416 18.481 1.00 0.00 C ATOM 245 CG TYR A 18 13.516 16.145 19.754 1.00 0.00 C ATOM 246 CD1 TYR A 18 14.145 17.335 20.140 1.00 0.00 C ATOM 247 CD2 TYR A 18 12.656 15.519 20.664 1.00 0.00 C ATOM 248 CE1 TYR A 18 13.985 17.856 21.430 1.00 0.00 C ATOM 249 CE2 TYR A 18 12.433 16.068 21.933 1.00 0.00 C ATOM 250 CZ TYR A 18 13.128 17.220 22.350 1.00 0.00 C ATOM 251 OH TYR A 18 13.007 17.617 23.650 1.00 0.00 O ATOM 0 H TYR A 18 15.373 17.837 17.301 1.00 0.00 H new ATOM 0 HA TYR A 18 14.255 15.453 16.364 1.00 0.00 H new ATOM 0 HB2 TYR A 18 13.064 14.716 18.279 1.00 0.00 H new ATOM 0 HB3 TYR A 18 14.762 14.822 18.695 1.00 0.00 H new ATOM 0 HD1 TYR A 18 14.765 17.861 19.429 1.00 0.00 H new ATOM 0 HD2 TYR A 18 12.159 14.602 20.384 1.00 0.00 H new ATOM 0 HE1 TYR A 18 14.520 18.748 21.721 1.00 0.00 H new ATOM 0 HE2 TYR A 18 11.721 15.603 22.599 1.00 0.00 H new ATOM 0 HH TYR A 18 12.360 17.041 24.109 1.00 0.00 H new ATOM 261 N GLY A 19 13.106 18.337 16.695 1.00 0.00 N ATOM 262 CA GLY A 19 12.024 19.255 16.404 1.00 0.00 C ATOM 263 C GLY A 19 11.343 19.102 15.051 1.00 0.00 C ATOM 264 O GLY A 19 11.978 18.499 14.158 1.00 0.00 O ATOM 265 OXT GLY A 19 10.227 19.631 14.858 1.00 0.00 O ATOM 0 H GLY A 19 14.010 18.796 16.810 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.267 19.146 17.180 1.00 0.00 H new ATOM 0 HA3 GLY A 19 12.411 20.271 16.477 1.00 0.00 H new TER 269 GLY A 19