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=-0.00663 (180deg=-0.00663) USER MOD Single : A 5 LYS NZ :NH3+ 173:sc= 0.485 (180deg=0.404) 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 18.042 12.338 19.148 1.00 0.00 N ATOM 2 CA GLY A 1 17.776 11.059 18.520 1.00 0.00 C ATOM 3 C GLY A 1 17.754 11.033 16.998 1.00 0.00 C ATOM 4 O GLY A 1 17.738 9.943 16.430 1.00 0.00 O ATOM 0 H2 GLY A 1 18.031 12.226 20.182 1.00 0.00 H new ATOM 0 HA2 GLY A 1 18.530 10.350 18.861 1.00 0.00 H new ATOM 0 HA3 GLY A 1 16.813 10.698 18.880 1.00 0.00 H new ATOM 8 N GLY A 2 17.805 12.178 16.313 1.00 0.00 N ATOM 9 CA GLY A 2 17.810 12.252 14.866 1.00 0.00 C ATOM 10 C GLY A 2 18.006 13.651 14.301 1.00 0.00 C ATOM 11 O GLY A 2 19.132 14.142 14.297 1.00 0.00 O ATOM 0 H GLY A 2 17.844 13.091 16.765 1.00 0.00 H new ATOM 0 HA2 GLY A 2 18.602 11.607 14.486 1.00 0.00 H new ATOM 0 HA3 GLY A 2 16.867 11.853 14.492 1.00 0.00 H new ATOM 15 N VAL A 3 16.926 14.221 13.760 1.00 0.00 N ATOM 16 CA VAL A 3 16.904 15.221 12.712 1.00 0.00 C ATOM 17 C VAL A 3 16.068 16.450 13.038 1.00 0.00 C ATOM 18 O VAL A 3 15.119 16.346 13.812 1.00 0.00 O ATOM 19 CB VAL A 3 16.442 14.560 11.416 1.00 0.00 C ATOM 20 CG1 VAL A 3 15.101 13.854 11.595 1.00 0.00 C ATOM 21 CG2 VAL A 3 16.333 15.509 10.226 1.00 0.00 C ATOM 0 H VAL A 3 15.986 13.973 14.069 1.00 0.00 H new ATOM 0 HA VAL A 3 17.919 15.604 12.605 1.00 0.00 H new ATOM 0 HB VAL A 3 17.229 13.840 11.189 1.00 0.00 H new ATOM 0 HG11 VAL A 3 14.803 13.395 10.652 1.00 0.00 H new ATOM 0 HG12 VAL A 3 15.195 13.084 12.360 1.00 0.00 H new ATOM 0 HG13 VAL A 3 14.346 14.579 11.900 1.00 0.00 H new ATOM 0 HG21 VAL A 3 15.999 14.955 9.349 1.00 0.00 H new ATOM 0 HG22 VAL A 3 15.615 16.297 10.453 1.00 0.00 H new ATOM 0 HG23 VAL A 3 17.308 15.954 10.025 1.00 0.00 H new ATOM 31 N GLY A 4 16.388 17.601 12.443 1.00 0.00 N ATOM 32 CA GLY A 4 15.481 18.729 12.365 1.00 0.00 C ATOM 33 C GLY A 4 15.852 19.925 13.230 1.00 0.00 C ATOM 34 O GLY A 4 17.011 20.333 13.274 1.00 0.00 O ATOM 0 H GLY A 4 17.292 17.769 12.001 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.424 19.057 11.327 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.484 18.392 12.649 1.00 0.00 H new ATOM 38 N LYS A 5 14.825 20.560 13.800 1.00 0.00 N ATOM 39 CA LYS A 5 14.822 21.960 14.175 1.00 0.00 C ATOM 40 C LYS A 5 15.573 22.331 15.445 1.00 0.00 C ATOM 41 O LYS A 5 16.102 23.436 15.536 1.00 0.00 O ATOM 42 CB LYS A 5 13.371 22.402 14.339 1.00 0.00 C ATOM 43 CG LYS A 5 12.480 22.177 13.120 1.00 0.00 C ATOM 44 CD LYS A 5 11.005 22.285 13.497 1.00 0.00 C ATOM 45 CE LYS A 5 10.153 21.559 12.460 1.00 0.00 C ATOM 46 NZ LYS A 5 10.293 20.098 12.561 1.00 0.00 N1+ ATOM 0 H LYS A 5 13.946 20.090 14.017 1.00 0.00 H new ATOM 0 HA LYS A 5 15.357 22.468 13.372 1.00 0.00 H new ATOM 0 HB2 LYS A 5 12.940 21.870 15.187 1.00 0.00 H new ATOM 0 HB3 LYS A 5 13.357 23.463 14.588 1.00 0.00 H new ATOM 0 HG2 LYS A 5 12.718 22.911 12.350 1.00 0.00 H new ATOM 0 HG3 LYS A 5 12.680 21.193 12.695 1.00 0.00 H new ATOM 0 HD2 LYS A 5 10.840 21.853 14.484 1.00 0.00 H new ATOM 0 HD3 LYS A 5 10.710 23.333 13.554 1.00 0.00 H new ATOM 0 HE2 LYS A 5 9.107 21.834 12.593 1.00 0.00 H new ATOM 0 HE3 LYS A 5 10.443 21.883 11.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.612 19.639 11.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 11.259 19.822 12.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 10.107 19.798 13.539 1.00 0.00 H new ATOM 60 N ILE A 6 15.612 21.451 16.449 1.00 0.00 N ATOM 61 CA ILE A 6 16.219 21.748 17.731 1.00 0.00 C ATOM 62 C ILE A 6 16.990 20.536 18.234 1.00 0.00 C ATOM 63 O ILE A 6 16.639 19.388 17.971 1.00 0.00 O ATOM 64 CB ILE A 6 15.234 22.282 18.768 1.00 0.00 C ATOM 65 CG1 ILE A 6 14.009 21.390 18.945 1.00 0.00 C ATOM 66 CG2 ILE A 6 14.876 23.723 18.420 1.00 0.00 C ATOM 67 CD1 ILE A 6 13.228 21.733 20.210 1.00 0.00 C ATOM 0 H ILE A 6 15.220 20.512 16.386 1.00 0.00 H new ATOM 0 HA ILE A 6 16.920 22.568 17.574 1.00 0.00 H new ATOM 0 HB ILE A 6 15.718 22.269 19.744 1.00 0.00 H new ATOM 0 HG12 ILE A 6 13.357 21.494 18.078 1.00 0.00 H new ATOM 0 HG13 ILE A 6 14.323 20.347 18.985 1.00 0.00 H new ATOM 0 HG21 ILE A 6 14.173 24.111 19.157 1.00 0.00 H new ATOM 0 HG22 ILE A 6 15.779 24.333 18.424 1.00 0.00 H new ATOM 0 HG23 ILE A 6 14.420 23.756 17.430 1.00 0.00 H new ATOM 0 HD11 ILE A 6 12.365 21.073 20.295 1.00 0.00 H new ATOM 0 HD12 ILE A 6 13.871 21.604 21.081 1.00 0.00 H new ATOM 0 HD13 ILE A 6 12.890 22.768 20.159 1.00 0.00 H new ATOM 79 N ILE A 7 18.044 20.806 19.007 1.00 0.00 N ATOM 80 CA ILE A 7 19.037 19.863 19.481 1.00 0.00 C ATOM 81 C ILE A 7 18.447 18.730 20.309 1.00 0.00 C ATOM 82 O ILE A 7 17.485 18.931 21.047 1.00 0.00 O ATOM 83 CB ILE A 7 20.191 20.630 20.120 1.00 0.00 C ATOM 84 CG1 ILE A 7 21.525 19.891 20.171 1.00 0.00 C ATOM 85 CG2 ILE A 7 19.793 21.211 21.474 1.00 0.00 C ATOM 86 CD1 ILE A 7 22.240 19.707 18.835 1.00 0.00 C ATOM 0 H ILE A 7 18.231 21.753 19.335 1.00 0.00 H new ATOM 0 HA ILE A 7 19.458 19.319 18.636 1.00 0.00 H new ATOM 0 HB ILE A 7 20.386 21.456 19.436 1.00 0.00 H new ATOM 0 HG12 ILE A 7 22.191 20.430 20.845 1.00 0.00 H new ATOM 0 HG13 ILE A 7 21.356 18.907 20.609 1.00 0.00 H new ATOM 0 HG21 ILE A 7 20.638 21.751 21.901 1.00 0.00 H new ATOM 0 HG22 ILE A 7 18.954 21.895 21.344 1.00 0.00 H new ATOM 0 HG23 ILE A 7 19.502 20.403 22.145 1.00 0.00 H new ATOM 0 HD11 ILE A 7 23.175 19.170 18.994 1.00 0.00 H new ATOM 0 HD12 ILE A 7 21.604 19.137 18.158 1.00 0.00 H new ATOM 0 HD13 ILE A 7 22.452 20.683 18.398 1.00 0.00 H new ATOM 98 N GLU A 8 19.089 17.561 20.268 1.00 0.00 N ATOM 99 CA GLU A 8 18.771 16.373 21.036 1.00 0.00 C ATOM 100 C GLU A 8 20.030 15.774 21.647 1.00 0.00 C ATOM 101 O GLU A 8 19.904 15.095 22.664 1.00 0.00 O ATOM 102 CB GLU A 8 18.082 15.334 20.156 1.00 0.00 C ATOM 103 CG GLU A 8 17.639 14.045 20.843 1.00 0.00 C ATOM 104 CD GLU A 8 17.129 12.994 19.868 1.00 0.00 C ATOM 105 OE1 GLU A 8 15.916 12.691 19.875 1.00 0.00 O ATOM 0 H GLU A 8 19.893 17.418 19.657 1.00 0.00 H new ATOM 0 HA GLU A 8 18.093 16.663 21.839 1.00 0.00 H new ATOM 0 HB2 GLU A 8 17.206 15.798 19.703 1.00 0.00 H new ATOM 0 HB3 GLU A 8 18.760 15.072 19.343 1.00 0.00 H new ATOM 0 HG2 GLU A 8 18.477 13.634 21.406 1.00 0.00 H new ATOM 0 HG3 GLU A 8 16.854 14.275 21.563 1.00 0.00 H new ATOM 112 N TYR A 9 21.227 15.944 21.080 1.00 0.00 N ATOM 113 CA TYR A 9 22.421 15.194 21.414 1.00 0.00 C ATOM 114 C TYR A 9 22.769 15.141 22.894 1.00 0.00 C ATOM 115 O TYR A 9 23.100 14.085 23.429 1.00 0.00 O ATOM 116 CB TYR A 9 23.575 15.729 20.571 1.00 0.00 C ATOM 117 CG TYR A 9 24.643 16.465 21.344 1.00 0.00 C ATOM 118 CD1 TYR A 9 24.512 17.842 21.561 1.00 0.00 C ATOM 119 CD2 TYR A 9 25.699 15.758 21.931 1.00 0.00 C ATOM 120 CE1 TYR A 9 25.426 18.471 22.415 1.00 0.00 C ATOM 121 CE2 TYR A 9 26.605 16.383 22.797 1.00 0.00 C ATOM 122 CZ TYR A 9 26.463 17.761 23.052 1.00 0.00 C ATOM 123 OH TYR A 9 27.320 18.404 23.897 1.00 0.00 O ATOM 0 H TYR A 9 21.388 16.637 20.349 1.00 0.00 H new ATOM 0 HA TYR A 9 22.219 14.150 21.176 1.00 0.00 H new ATOM 0 HB2 TYR A 9 24.038 14.894 20.045 1.00 0.00 H new ATOM 0 HB3 TYR A 9 23.171 16.399 19.812 1.00 0.00 H new ATOM 0 HD1 TYR A 9 23.725 18.405 21.081 1.00 0.00 H new ATOM 0 HD2 TYR A 9 25.818 14.707 21.711 1.00 0.00 H new ATOM 0 HE1 TYR A 9 25.333 19.533 22.591 1.00 0.00 H new ATOM 0 HE2 TYR A 9 27.399 15.818 23.262 1.00 0.00 H new ATOM 0 HH TYR A 9 27.973 17.764 24.250 1.00 0.00 H new ATOM 133 N PHE A 10 22.603 16.265 23.595 1.00 0.00 N ATOM 134 CA PHE A 10 22.780 16.429 25.024 1.00 0.00 C ATOM 135 C PHE A 10 21.961 15.487 25.895 1.00 0.00 C ATOM 136 O PHE A 10 22.319 15.344 27.062 1.00 0.00 O ATOM 137 CB PHE A 10 22.526 17.886 25.402 1.00 0.00 C ATOM 138 CG PHE A 10 21.085 18.337 25.433 1.00 0.00 C ATOM 139 CD1 PHE A 10 20.389 18.514 24.231 1.00 0.00 C ATOM 140 CD2 PHE A 10 20.423 18.508 26.654 1.00 0.00 C ATOM 141 CE1 PHE A 10 19.025 18.833 24.234 1.00 0.00 C ATOM 142 CE2 PHE A 10 19.073 18.880 26.667 1.00 0.00 C ATOM 143 CZ PHE A 10 18.380 19.035 25.460 1.00 0.00 C ATOM 0 H PHE A 10 22.324 17.135 23.143 1.00 0.00 H new ATOM 0 HA PHE A 10 23.813 16.151 25.232 1.00 0.00 H new ATOM 0 HB2 PHE A 10 22.959 18.063 26.387 1.00 0.00 H new ATOM 0 HB3 PHE A 10 23.066 18.519 24.698 1.00 0.00 H new ATOM 0 HD1 PHE A 10 20.910 18.403 23.291 1.00 0.00 H new ATOM 0 HD2 PHE A 10 20.951 18.354 27.583 1.00 0.00 H new ATOM 0 HE1 PHE A 10 18.480 18.922 23.306 1.00 0.00 H new ATOM 0 HE2 PHE A 10 18.567 19.047 27.606 1.00 0.00 H new ATOM 0 HZ PHE A 10 17.337 19.313 25.475 1.00 0.00 H new ATOM 153 N ILE A 11 20.953 14.789 25.367 1.00 0.00 N ATOM 154 CA ILE A 11 20.331 13.618 25.951 1.00 0.00 C ATOM 155 C ILE A 11 20.472 12.388 25.064 1.00 0.00 C ATOM 156 O ILE A 11 20.704 11.285 25.555 1.00 0.00 O ATOM 157 CB ILE A 11 18.883 13.911 26.335 1.00 0.00 C ATOM 158 CG1 ILE A 11 17.993 14.317 25.163 1.00 0.00 C ATOM 159 CG2 ILE A 11 18.864 14.977 27.426 1.00 0.00 C ATOM 160 CD1 ILE A 11 16.529 14.469 25.564 1.00 0.00 C ATOM 0 H ILE A 11 20.533 15.046 24.474 1.00 0.00 H new ATOM 0 HA ILE A 11 20.865 13.377 26.870 1.00 0.00 H new ATOM 0 HB ILE A 11 18.456 12.978 26.702 1.00 0.00 H new ATOM 0 HG12 ILE A 11 18.352 15.259 24.748 1.00 0.00 H new ATOM 0 HG13 ILE A 11 18.074 13.570 24.374 1.00 0.00 H new ATOM 0 HG21 ILE A 11 17.833 15.192 27.706 1.00 0.00 H new ATOM 0 HG22 ILE A 11 19.409 14.615 28.298 1.00 0.00 H new ATOM 0 HG23 ILE A 11 19.336 15.886 27.054 1.00 0.00 H new ATOM 0 HD11 ILE A 11 15.941 14.759 24.693 1.00 0.00 H new ATOM 0 HD12 ILE A 11 16.158 13.521 25.953 1.00 0.00 H new ATOM 0 HD13 ILE A 11 16.440 15.236 26.333 1.00 0.00 H new ATOM 172 N GLY A 12 20.364 12.522 23.740 1.00 0.00 N ATOM 173 CA GLY A 12 20.304 11.476 22.740 1.00 0.00 C ATOM 174 C GLY A 12 21.657 11.219 22.092 1.00 0.00 C ATOM 175 O GLY A 12 21.815 11.519 20.911 1.00 0.00 O ATOM 0 H GLY A 12 20.313 13.447 23.314 1.00 0.00 H new ATOM 0 HA2 GLY A 12 19.944 10.556 23.201 1.00 0.00 H new ATOM 0 HA3 GLY A 12 19.582 11.752 21.971 1.00 0.00 H new ATOM 179 N GLY A 13 22.614 10.700 22.864 1.00 0.00 N ATOM 180 CA GLY A 13 23.970 10.328 22.516 1.00 0.00 C ATOM 181 C GLY A 13 24.726 11.388 21.728 1.00 0.00 C ATOM 182 O GLY A 13 25.328 12.307 22.277 1.00 0.00 O ATOM 0 H GLY A 13 22.429 10.514 23.850 1.00 0.00 H new ATOM 0 HA2 GLY A 13 24.521 10.110 23.431 1.00 0.00 H new ATOM 0 HA3 GLY A 13 23.944 9.408 21.933 1.00 0.00 H new ATOM 186 N GLY A 14 24.677 11.279 20.398 1.00 0.00 N ATOM 187 CA GLY A 14 25.294 12.193 19.457 1.00 0.00 C ATOM 188 C GLY A 14 24.530 12.461 18.169 1.00 0.00 C ATOM 189 O GLY A 14 25.063 13.128 17.285 1.00 0.00 O ATOM 0 H GLY A 14 24.183 10.515 19.936 1.00 0.00 H new ATOM 0 HA2 GLY A 14 25.455 13.145 19.962 1.00 0.00 H new ATOM 0 HA3 GLY A 14 26.277 11.801 19.195 1.00 0.00 H new ATOM 193 N VAL A 15 23.327 11.908 17.993 1.00 0.00 N ATOM 194 CA VAL A 15 22.669 11.743 16.713 1.00 0.00 C ATOM 195 C VAL A 15 22.350 13.061 16.023 1.00 0.00 C ATOM 196 O VAL A 15 22.524 13.195 14.814 1.00 0.00 O ATOM 197 CB VAL A 15 21.373 10.940 16.790 1.00 0.00 C ATOM 198 CG1 VAL A 15 20.986 10.373 15.427 1.00 0.00 C ATOM 199 CG2 VAL A 15 21.425 9.780 17.780 1.00 0.00 C ATOM 0 H VAL A 15 22.772 11.553 18.772 1.00 0.00 H new ATOM 0 HA VAL A 15 23.404 11.190 16.128 1.00 0.00 H new ATOM 0 HB VAL A 15 20.629 11.656 17.138 1.00 0.00 H new ATOM 0 HG11 VAL A 15 20.059 9.807 15.518 1.00 0.00 H new ATOM 0 HG12 VAL A 15 20.844 11.190 14.720 1.00 0.00 H new ATOM 0 HG13 VAL A 15 21.778 9.716 15.068 1.00 0.00 H new ATOM 0 HG21 VAL A 15 20.468 9.257 17.779 1.00 0.00 H new ATOM 0 HG22 VAL A 15 22.217 9.089 17.490 1.00 0.00 H new ATOM 0 HG23 VAL A 15 21.627 10.164 18.780 1.00 0.00 H new ATOM 209 N GLY A 16 21.956 14.076 16.796 1.00 0.00 N ATOM 210 CA GLY A 16 21.782 15.450 16.371 1.00 0.00 C ATOM 211 C GLY A 16 20.622 16.135 17.079 1.00 0.00 C ATOM 212 O GLY A 16 20.744 16.579 18.218 1.00 0.00 O ATOM 0 H GLY A 16 21.741 13.945 17.784 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.700 16.006 16.563 1.00 0.00 H new ATOM 0 HA3 GLY A 16 21.613 15.476 15.294 1.00 0.00 H new ATOM 216 N ARG A 17 19.498 16.195 16.361 1.00 0.00 N ATOM 217 CA ARG A 17 18.292 16.930 16.684 1.00 0.00 C ATOM 218 C ARG A 17 17.069 16.055 16.916 1.00 0.00 C ATOM 219 O ARG A 17 17.217 14.838 17.007 1.00 0.00 O ATOM 220 CB ARG A 17 18.138 17.999 15.606 1.00 0.00 C ATOM 221 CG ARG A 17 19.214 19.080 15.654 1.00 0.00 C ATOM 222 CD ARG A 17 20.273 18.994 14.559 1.00 0.00 C ATOM 223 NE ARG A 17 19.832 19.571 13.289 1.00 0.00 N ATOM 224 CZ ARG A 17 20.608 19.729 12.207 1.00 0.00 C ATOM 225 NH1 ARG A 17 21.843 19.213 12.144 1.00 0.00 N1+ ATOM 226 NH2 ARG A 17 20.163 20.401 11.137 1.00 0.00 N ATOM 0 H ARG A 17 19.410 15.693 15.478 1.00 0.00 H new ATOM 0 HA ARG A 17 18.383 17.409 17.659 1.00 0.00 H new ATOM 0 HB2 ARG A 17 18.160 17.520 14.627 1.00 0.00 H new ATOM 0 HB3 ARG A 17 17.160 18.468 15.710 1.00 0.00 H new ATOM 0 HG2 ARG A 17 18.730 20.055 15.593 1.00 0.00 H new ATOM 0 HG3 ARG A 17 19.712 19.032 16.623 1.00 0.00 H new ATOM 0 HD2 ARG A 17 21.174 19.509 14.892 1.00 0.00 H new ATOM 0 HD3 ARG A 17 20.542 17.949 14.403 1.00 0.00 H new ATOM 0 HE ARG A 17 18.861 19.876 13.222 1.00 0.00 H new ATOM 0 HH11 ARG A 17 22.215 18.684 12.932 1.00 0.00 H new ATOM 0 HH12 ARG A 17 22.411 19.349 11.308 1.00 0.00 H new ATOM 0 HH21 ARG A 17 19.224 20.799 11.139 1.00 0.00 H new ATOM 0 HH22 ARG A 17 20.763 20.514 10.320 1.00 0.00 H new ATOM 240 N TYR A 18 15.912 16.696 17.095 1.00 0.00 N ATOM 241 CA TYR A 18 14.633 16.015 17.074 1.00 0.00 C ATOM 242 C TYR A 18 13.442 16.874 16.676 1.00 0.00 C ATOM 243 O TYR A 18 12.452 16.295 16.232 1.00 0.00 O ATOM 244 CB TYR A 18 14.354 15.360 18.424 1.00 0.00 C ATOM 245 CG TYR A 18 13.821 16.298 19.480 1.00 0.00 C ATOM 246 CD1 TYR A 18 12.531 16.079 19.980 1.00 0.00 C ATOM 247 CD2 TYR A 18 14.596 17.370 19.939 1.00 0.00 C ATOM 248 CE1 TYR A 18 11.982 16.941 20.936 1.00 0.00 C ATOM 249 CE2 TYR A 18 14.051 18.233 20.897 1.00 0.00 C ATOM 250 CZ TYR A 18 12.753 18.025 21.403 1.00 0.00 C ATOM 251 OH TYR A 18 12.217 18.853 22.345 1.00 0.00 O ATOM 0 H TYR A 18 15.844 17.701 17.258 1.00 0.00 H new ATOM 0 HA TYR A 18 14.735 15.268 16.287 1.00 0.00 H new ATOM 0 HB2 TYR A 18 13.637 14.552 18.280 1.00 0.00 H new ATOM 0 HB3 TYR A 18 15.275 14.907 18.791 1.00 0.00 H new ATOM 0 HD1 TYR A 18 11.955 15.237 19.625 1.00 0.00 H new ATOM 0 HD2 TYR A 18 15.595 17.528 19.561 1.00 0.00 H new ATOM 0 HE1 TYR A 18 10.982 16.778 21.311 1.00 0.00 H new ATOM 0 HE2 TYR A 18 14.634 19.070 21.253 1.00 0.00 H new ATOM 0 HH TYR A 18 12.864 19.554 22.571 1.00 0.00 H new ATOM 261 N GLY A 19 13.518 18.203 16.782 1.00 0.00 N ATOM 262 CA GLY A 19 12.480 19.164 16.468 1.00 0.00 C ATOM 263 C GLY A 19 11.795 19.019 15.117 1.00 0.00 C ATOM 264 O GLY A 19 12.489 19.001 14.077 1.00 0.00 O ATOM 265 OXT GLY A 19 10.553 18.877 15.082 1.00 0.00 O ATOM 0 H GLY A 19 14.369 18.658 17.113 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.717 19.105 17.244 1.00 0.00 H new ATOM 0 HA3 GLY A 19 12.914 20.162 16.523 1.00 0.00 H new TER 269 GLY A 19