USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 138:sc= 0.753 (180deg=-0.382) 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 15.709 12.934 19.389 1.00 0.00 N ATOM 2 CA GLY A 1 14.640 12.216 18.725 1.00 0.00 C ATOM 3 C GLY A 1 15.108 11.624 17.404 1.00 0.00 C ATOM 4 O GLY A 1 15.202 10.407 17.256 1.00 0.00 O ATOM 0 H2 GLY A 1 15.359 13.326 20.286 1.00 0.00 H new ATOM 0 H3 GLY A 1 16.498 12.284 19.580 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.276 11.420 19.374 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.802 12.890 18.547 1.00 0.00 H new ATOM 8 N GLY A 2 15.425 12.487 16.436 1.00 0.00 N ATOM 9 CA GLY A 2 16.060 12.178 15.171 1.00 0.00 C ATOM 10 C GLY A 2 16.422 13.479 14.468 1.00 0.00 C ATOM 11 O GLY A 2 17.515 14.024 14.608 1.00 0.00 O ATOM 0 H GLY A 2 15.228 13.483 16.530 1.00 0.00 H new ATOM 0 HA2 GLY A 2 16.955 11.577 15.335 1.00 0.00 H new ATOM 0 HA3 GLY A 2 15.389 11.587 14.547 1.00 0.00 H new ATOM 15 N VAL A 3 15.446 14.019 13.734 1.00 0.00 N ATOM 16 CA VAL A 3 15.506 15.282 13.026 1.00 0.00 C ATOM 17 C VAL A 3 14.363 16.210 13.413 1.00 0.00 C ATOM 18 O VAL A 3 13.375 15.793 14.012 1.00 0.00 O ATOM 19 CB VAL A 3 15.573 14.966 11.535 1.00 0.00 C ATOM 20 CG1 VAL A 3 15.356 16.159 10.609 1.00 0.00 C ATOM 21 CG2 VAL A 3 16.896 14.304 11.161 1.00 0.00 C ATOM 0 H VAL A 3 14.546 13.554 13.617 1.00 0.00 H new ATOM 0 HA VAL A 3 16.399 15.842 13.306 1.00 0.00 H new ATOM 0 HB VAL A 3 14.737 14.284 11.381 1.00 0.00 H new ATOM 0 HG11 VAL A 3 15.423 15.831 9.572 1.00 0.00 H new ATOM 0 HG12 VAL A 3 14.370 16.587 10.792 1.00 0.00 H new ATOM 0 HG13 VAL A 3 16.120 16.912 10.801 1.00 0.00 H new ATOM 0 HG21 VAL A 3 16.908 14.093 10.092 1.00 0.00 H new ATOM 0 HG22 VAL A 3 17.720 14.973 11.408 1.00 0.00 H new ATOM 0 HG23 VAL A 3 17.006 13.372 11.716 1.00 0.00 H new ATOM 31 N GLY A 4 14.499 17.522 13.206 1.00 0.00 N ATOM 32 CA GLY A 4 13.520 18.532 13.556 1.00 0.00 C ATOM 33 C GLY A 4 14.112 19.916 13.778 1.00 0.00 C ATOM 34 O GLY A 4 15.305 20.077 13.529 1.00 0.00 O ATOM 0 H GLY A 4 15.333 17.917 12.771 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.774 18.590 12.764 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.000 18.221 14.462 1.00 0.00 H new ATOM 38 N LYS A 5 13.328 20.900 14.222 1.00 0.00 N ATOM 39 CA LYS A 5 13.649 22.304 14.388 1.00 0.00 C ATOM 40 C LYS A 5 14.646 22.654 15.483 1.00 0.00 C ATOM 41 O LYS A 5 15.333 23.670 15.395 1.00 0.00 O ATOM 42 CB LYS A 5 12.350 23.060 14.650 1.00 0.00 C ATOM 43 CG LYS A 5 11.384 23.003 13.470 1.00 0.00 C ATOM 44 CD LYS A 5 9.953 23.130 13.983 1.00 0.00 C ATOM 45 CE LYS A 5 8.902 22.735 12.950 1.00 0.00 C ATOM 46 NZ LYS A 5 9.056 21.334 12.528 1.00 0.00 N1+ ATOM 0 H LYS A 5 12.365 20.708 14.498 1.00 0.00 H new ATOM 0 HA LYS A 5 14.147 22.593 13.462 1.00 0.00 H new ATOM 0 HB2 LYS A 5 11.864 22.643 15.532 1.00 0.00 H new ATOM 0 HB3 LYS A 5 12.580 24.101 14.875 1.00 0.00 H new ATOM 0 HG2 LYS A 5 11.603 23.807 12.767 1.00 0.00 H new ATOM 0 HG3 LYS A 5 11.507 22.064 12.930 1.00 0.00 H new ATOM 0 HD2 LYS A 5 9.835 22.504 14.868 1.00 0.00 H new ATOM 0 HD3 LYS A 5 9.777 24.159 14.295 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.906 22.882 13.369 1.00 0.00 H new ATOM 0 HE3 LYS A 5 8.982 23.388 12.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.120 20.886 12.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 9.521 21.301 11.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 9.636 20.824 13.224 1.00 0.00 H new ATOM 60 N ILE A 6 14.724 21.836 16.534 1.00 0.00 N ATOM 61 CA ILE A 6 15.483 22.107 17.739 1.00 0.00 C ATOM 62 C ILE A 6 16.183 20.866 18.273 1.00 0.00 C ATOM 63 O ILE A 6 15.815 19.754 17.899 1.00 0.00 O ATOM 64 CB ILE A 6 14.601 22.783 18.785 1.00 0.00 C ATOM 65 CG1 ILE A 6 13.298 22.049 19.087 1.00 0.00 C ATOM 66 CG2 ILE A 6 14.381 24.244 18.401 1.00 0.00 C ATOM 67 CD1 ILE A 6 12.689 22.535 20.399 1.00 0.00 C ATOM 0 H ILE A 6 14.241 20.938 16.563 1.00 0.00 H new ATOM 0 HA ILE A 6 16.282 22.804 17.484 1.00 0.00 H new ATOM 0 HB ILE A 6 15.139 22.741 19.732 1.00 0.00 H new ATOM 0 HG12 ILE A 6 12.590 22.207 18.273 1.00 0.00 H new ATOM 0 HG13 ILE A 6 13.485 20.977 19.144 1.00 0.00 H new ATOM 0 HG21 ILE A 6 13.751 24.726 19.149 1.00 0.00 H new ATOM 0 HG22 ILE A 6 15.342 24.756 18.352 1.00 0.00 H new ATOM 0 HG23 ILE A 6 13.893 24.295 17.428 1.00 0.00 H new ATOM 0 HD11 ILE A 6 11.761 21.996 20.591 1.00 0.00 H new ATOM 0 HD12 ILE A 6 13.389 22.354 21.214 1.00 0.00 H new ATOM 0 HD13 ILE A 6 12.481 23.603 20.330 1.00 0.00 H new ATOM 79 N ILE A 7 17.157 21.079 19.161 1.00 0.00 N ATOM 80 CA ILE A 7 18.155 20.130 19.613 1.00 0.00 C ATOM 81 C ILE A 7 17.620 19.064 20.557 1.00 0.00 C ATOM 82 O ILE A 7 16.813 19.291 21.455 1.00 0.00 O ATOM 83 CB ILE A 7 19.328 20.909 20.201 1.00 0.00 C ATOM 84 CG1 ILE A 7 20.622 20.104 20.270 1.00 0.00 C ATOM 85 CG2 ILE A 7 19.059 21.441 21.606 1.00 0.00 C ATOM 86 CD1 ILE A 7 21.261 19.869 18.905 1.00 0.00 C ATOM 0 H ILE A 7 17.269 21.988 19.610 1.00 0.00 H new ATOM 0 HA ILE A 7 18.492 19.554 18.751 1.00 0.00 H new ATOM 0 HB ILE A 7 19.444 21.738 19.503 1.00 0.00 H new ATOM 0 HG12 ILE A 7 21.333 20.626 20.911 1.00 0.00 H new ATOM 0 HG13 ILE A 7 20.418 19.141 20.738 1.00 0.00 H new ATOM 0 HG21 ILE A 7 19.934 21.984 21.963 1.00 0.00 H new ATOM 0 HG22 ILE A 7 18.200 22.111 21.583 1.00 0.00 H new ATOM 0 HG23 ILE A 7 18.851 20.608 22.277 1.00 0.00 H new ATOM 0 HD11 ILE A 7 22.177 19.291 19.027 1.00 0.00 H new ATOM 0 HD12 ILE A 7 20.567 19.320 18.268 1.00 0.00 H new ATOM 0 HD13 ILE A 7 21.496 20.828 18.443 1.00 0.00 H new ATOM 98 N GLU A 8 18.110 17.832 20.401 1.00 0.00 N ATOM 99 CA GLU A 8 17.856 16.668 21.226 1.00 0.00 C ATOM 100 C GLU A 8 19.124 15.999 21.738 1.00 0.00 C ATOM 101 O GLU A 8 19.056 15.295 22.743 1.00 0.00 O ATOM 102 CB GLU A 8 16.978 15.699 20.439 1.00 0.00 C ATOM 103 CG GLU A 8 16.709 14.373 21.143 1.00 0.00 C ATOM 104 CD GLU A 8 15.566 13.552 20.564 1.00 0.00 C ATOM 105 OE1 GLU A 8 14.477 13.617 21.174 1.00 0.00 O ATOM 0 H GLU A 8 18.743 17.615 19.632 1.00 0.00 H new ATOM 0 HA GLU A 8 17.335 16.994 22.126 1.00 0.00 H new ATOM 0 HB2 GLU A 8 16.025 16.183 20.227 1.00 0.00 H new ATOM 0 HB3 GLU A 8 17.453 15.496 19.479 1.00 0.00 H new ATOM 0 HG2 GLU A 8 17.618 13.773 21.112 1.00 0.00 H new ATOM 0 HG3 GLU A 8 16.495 14.574 22.193 1.00 0.00 H new ATOM 112 N TYR A 9 20.289 16.170 21.110 1.00 0.00 N ATOM 113 CA TYR A 9 21.461 15.384 21.439 1.00 0.00 C ATOM 114 C TYR A 9 21.908 15.332 22.893 1.00 0.00 C ATOM 115 O TYR A 9 22.385 14.300 23.359 1.00 0.00 O ATOM 116 CB TYR A 9 22.599 15.762 20.495 1.00 0.00 C ATOM 117 CG TYR A 9 23.766 16.458 21.154 1.00 0.00 C ATOM 118 CD1 TYR A 9 24.879 15.703 21.543 1.00 0.00 C ATOM 119 CD2 TYR A 9 23.723 17.824 21.458 1.00 0.00 C ATOM 120 CE1 TYR A 9 25.941 16.319 22.216 1.00 0.00 C ATOM 121 CE2 TYR A 9 24.804 18.464 22.076 1.00 0.00 C ATOM 122 CZ TYR A 9 25.922 17.704 22.472 1.00 0.00 C ATOM 123 OH TYR A 9 26.998 18.293 23.070 1.00 0.00 O ATOM 0 H TYR A 9 20.438 16.853 20.367 1.00 0.00 H new ATOM 0 HA TYR A 9 21.146 14.351 21.289 1.00 0.00 H new ATOM 0 HB2 TYR A 9 22.962 14.858 20.007 1.00 0.00 H new ATOM 0 HB3 TYR A 9 22.203 16.409 19.713 1.00 0.00 H new ATOM 0 HD1 TYR A 9 24.918 14.646 21.324 1.00 0.00 H new ATOM 0 HD2 TYR A 9 22.840 18.394 21.211 1.00 0.00 H new ATOM 0 HE1 TYR A 9 26.783 15.726 22.542 1.00 0.00 H new ATOM 0 HE2 TYR A 9 24.781 19.530 22.247 1.00 0.00 H new ATOM 0 HH TYR A 9 26.829 19.253 23.176 1.00 0.00 H new ATOM 133 N PHE A 10 21.719 16.391 23.684 1.00 0.00 N ATOM 134 CA PHE A 10 22.042 16.447 25.095 1.00 0.00 C ATOM 135 C PHE A 10 21.226 15.544 26.010 1.00 0.00 C ATOM 136 O PHE A 10 21.624 15.265 27.139 1.00 0.00 O ATOM 137 CB PHE A 10 21.886 17.903 25.525 1.00 0.00 C ATOM 138 CG PHE A 10 20.456 18.357 25.700 1.00 0.00 C ATOM 139 CD1 PHE A 10 19.627 18.619 24.602 1.00 0.00 C ATOM 140 CD2 PHE A 10 19.929 18.515 26.987 1.00 0.00 C ATOM 141 CE1 PHE A 10 18.295 19.018 24.759 1.00 0.00 C ATOM 142 CE2 PHE A 10 18.593 18.903 27.146 1.00 0.00 C ATOM 143 CZ PHE A 10 17.766 19.166 26.047 1.00 0.00 C ATOM 0 H PHE A 10 21.320 17.263 23.336 1.00 0.00 H new ATOM 0 HA PHE A 10 23.058 16.067 25.203 1.00 0.00 H new ATOM 0 HB2 PHE A 10 22.418 18.049 26.465 1.00 0.00 H new ATOM 0 HB3 PHE A 10 22.368 18.541 24.784 1.00 0.00 H new ATOM 0 HD1 PHE A 10 20.027 18.510 23.605 1.00 0.00 H new ATOM 0 HD2 PHE A 10 20.550 18.339 27.853 1.00 0.00 H new ATOM 0 HE1 PHE A 10 17.679 19.210 23.893 1.00 0.00 H new ATOM 0 HE2 PHE A 10 18.190 19.002 28.143 1.00 0.00 H new ATOM 0 HZ PHE A 10 16.742 19.477 26.190 1.00 0.00 H new ATOM 153 N ILE A 11 20.097 15.031 25.514 1.00 0.00 N ATOM 154 CA ILE A 11 19.247 13.995 26.066 1.00 0.00 C ATOM 155 C ILE A 11 19.192 12.791 25.136 1.00 0.00 C ATOM 156 O ILE A 11 18.327 11.940 25.332 1.00 0.00 O ATOM 157 CB ILE A 11 17.865 14.522 26.441 1.00 0.00 C ATOM 158 CG1 ILE A 11 17.162 15.287 25.323 1.00 0.00 C ATOM 159 CG2 ILE A 11 17.955 15.345 27.723 1.00 0.00 C ATOM 160 CD1 ILE A 11 15.756 15.800 25.621 1.00 0.00 C ATOM 0 H ILE A 11 19.726 15.371 24.627 1.00 0.00 H new ATOM 0 HA ILE A 11 19.693 13.657 27.002 1.00 0.00 H new ATOM 0 HB ILE A 11 17.233 13.651 26.614 1.00 0.00 H new ATOM 0 HG12 ILE A 11 17.784 16.139 25.051 1.00 0.00 H new ATOM 0 HG13 ILE A 11 17.109 14.639 24.448 1.00 0.00 H new ATOM 0 HG21 ILE A 11 16.965 15.719 27.986 1.00 0.00 H new ATOM 0 HG22 ILE A 11 18.333 14.719 28.531 1.00 0.00 H new ATOM 0 HG23 ILE A 11 18.631 16.186 27.569 1.00 0.00 H new ATOM 0 HD11 ILE A 11 15.368 16.325 24.748 1.00 0.00 H new ATOM 0 HD12 ILE A 11 15.104 14.959 25.858 1.00 0.00 H new ATOM 0 HD13 ILE A 11 15.790 16.483 26.470 1.00 0.00 H new ATOM 172 N GLY A 12 20.043 12.686 24.113 1.00 0.00 N ATOM 173 CA GLY A 12 19.888 11.828 22.955 1.00 0.00 C ATOM 174 C GLY A 12 21.234 11.503 22.323 1.00 0.00 C ATOM 175 O GLY A 12 21.445 11.838 21.159 1.00 0.00 O ATOM 0 H GLY A 12 20.904 13.231 24.076 1.00 0.00 H new ATOM 0 HA2 GLY A 12 19.389 10.904 23.248 1.00 0.00 H new ATOM 0 HA3 GLY A 12 19.248 12.317 22.221 1.00 0.00 H new ATOM 179 N GLY A 13 22.148 10.954 23.126 1.00 0.00 N ATOM 180 CA GLY A 13 23.505 10.506 22.886 1.00 0.00 C ATOM 181 C GLY A 13 24.240 11.240 21.774 1.00 0.00 C ATOM 182 O GLY A 13 24.905 12.236 22.050 1.00 0.00 O ATOM 0 H GLY A 13 21.906 10.794 24.104 1.00 0.00 H new ATOM 0 HA2 GLY A 13 24.075 10.613 23.809 1.00 0.00 H new ATOM 0 HA3 GLY A 13 23.483 9.443 22.646 1.00 0.00 H new ATOM 186 N GLY A 14 24.118 10.766 20.532 1.00 0.00 N ATOM 187 CA GLY A 14 24.600 11.398 19.320 1.00 0.00 C ATOM 188 C GLY A 14 23.588 11.429 18.183 1.00 0.00 C ATOM 189 O GLY A 14 23.976 11.228 17.034 1.00 0.00 O ATOM 0 H GLY A 14 23.652 9.879 20.344 1.00 0.00 H new ATOM 0 HA2 GLY A 14 24.900 12.420 19.552 1.00 0.00 H new ATOM 0 HA3 GLY A 14 25.493 10.873 18.981 1.00 0.00 H new ATOM 193 N VAL A 15 22.296 11.557 18.494 1.00 0.00 N ATOM 194 CA VAL A 15 21.173 11.579 17.578 1.00 0.00 C ATOM 195 C VAL A 15 21.133 12.900 16.823 1.00 0.00 C ATOM 196 O VAL A 15 21.594 12.966 15.685 1.00 0.00 O ATOM 197 CB VAL A 15 19.886 11.237 18.323 1.00 0.00 C ATOM 198 CG1 VAL A 15 18.694 11.280 17.372 1.00 0.00 C ATOM 199 CG2 VAL A 15 19.931 9.863 18.986 1.00 0.00 C ATOM 0 H VAL A 15 21.995 11.654 19.464 1.00 0.00 H new ATOM 0 HA VAL A 15 21.289 10.810 16.814 1.00 0.00 H new ATOM 0 HB VAL A 15 19.780 11.987 19.107 1.00 0.00 H new ATOM 0 HG11 VAL A 15 17.784 11.034 17.918 1.00 0.00 H new ATOM 0 HG12 VAL A 15 18.603 12.280 16.947 1.00 0.00 H new ATOM 0 HG13 VAL A 15 18.842 10.557 16.570 1.00 0.00 H new ATOM 0 HG21 VAL A 15 18.988 9.676 19.500 1.00 0.00 H new ATOM 0 HG22 VAL A 15 20.088 9.097 18.226 1.00 0.00 H new ATOM 0 HG23 VAL A 15 20.749 9.833 19.706 1.00 0.00 H new ATOM 209 N GLY A 16 20.634 13.972 17.443 1.00 0.00 N ATOM 210 CA GLY A 16 20.612 15.291 16.845 1.00 0.00 C ATOM 211 C GLY A 16 19.452 16.159 17.312 1.00 0.00 C ATOM 212 O GLY A 16 19.601 16.911 18.272 1.00 0.00 O ATOM 0 H GLY A 16 20.233 13.939 18.380 1.00 0.00 H new ATOM 0 HA2 GLY A 16 21.549 15.799 17.074 1.00 0.00 H new ATOM 0 HA3 GLY A 16 20.562 15.187 15.761 1.00 0.00 H new ATOM 216 N ARG A 17 18.316 16.179 16.610 1.00 0.00 N ATOM 217 CA ARG A 17 17.198 17.088 16.761 1.00 0.00 C ATOM 218 C ARG A 17 15.865 16.379 16.950 1.00 0.00 C ATOM 219 O ARG A 17 15.841 15.151 17.000 1.00 0.00 O ATOM 220 CB ARG A 17 17.188 18.073 15.595 1.00 0.00 C ATOM 221 CG ARG A 17 18.358 19.053 15.587 1.00 0.00 C ATOM 222 CD ARG A 17 18.173 20.175 14.569 1.00 0.00 C ATOM 223 NE ARG A 17 19.226 21.183 14.688 1.00 0.00 N ATOM 224 CZ ARG A 17 20.470 21.178 14.188 1.00 0.00 C ATOM 225 NH1 ARG A 17 20.959 20.204 13.409 1.00 0.00 N1+ ATOM 226 NH2 ARG A 17 21.335 22.150 14.506 1.00 0.00 N ATOM 0 H ARG A 17 18.150 15.503 15.865 1.00 0.00 H new ATOM 0 HA ARG A 17 17.336 17.646 17.687 1.00 0.00 H new ATOM 0 HB2 ARG A 17 17.194 17.511 14.661 1.00 0.00 H new ATOM 0 HB3 ARG A 17 16.256 18.638 15.621 1.00 0.00 H new ATOM 0 HG2 ARG A 17 18.473 19.484 16.581 1.00 0.00 H new ATOM 0 HG3 ARG A 17 19.279 18.513 15.365 1.00 0.00 H new ATOM 0 HD2 ARG A 17 18.178 19.759 13.562 1.00 0.00 H new ATOM 0 HD3 ARG A 17 17.200 20.644 14.715 1.00 0.00 H new ATOM 0 HE ARG A 17 18.978 22.010 15.230 1.00 0.00 H new ATOM 0 HH11 ARG A 17 20.374 19.405 13.164 1.00 0.00 H new ATOM 0 HH12 ARG A 17 21.916 20.261 13.061 1.00 0.00 H new ATOM 0 HH21 ARG A 17 21.049 22.902 15.133 1.00 0.00 H new ATOM 0 HH22 ARG A 17 22.279 22.138 14.121 1.00 0.00 H new ATOM 240 N TYR A 18 14.767 17.111 17.152 1.00 0.00 N ATOM 241 CA TYR A 18 13.439 16.553 17.315 1.00 0.00 C ATOM 242 C TYR A 18 12.244 17.427 16.963 1.00 0.00 C ATOM 243 O TYR A 18 11.231 16.833 16.599 1.00 0.00 O ATOM 244 CB TYR A 18 13.251 15.945 18.702 1.00 0.00 C ATOM 245 CG TYR A 18 13.186 16.810 19.937 1.00 0.00 C ATOM 246 CD1 TYR A 18 13.734 18.097 19.994 1.00 0.00 C ATOM 247 CD2 TYR A 18 12.592 16.291 21.094 1.00 0.00 C ATOM 248 CE1 TYR A 18 13.707 18.839 21.181 1.00 0.00 C ATOM 249 CE2 TYR A 18 12.519 17.040 22.274 1.00 0.00 C ATOM 250 CZ TYR A 18 13.116 18.315 22.348 1.00 0.00 C ATOM 251 OH TYR A 18 13.149 19.055 23.493 1.00 0.00 O ATOM 0 H TYR A 18 14.786 18.129 17.207 1.00 0.00 H new ATOM 0 HA TYR A 18 13.429 15.785 16.541 1.00 0.00 H new ATOM 0 HB2 TYR A 18 12.329 15.365 18.672 1.00 0.00 H new ATOM 0 HB3 TYR A 18 14.067 15.238 18.852 1.00 0.00 H new ATOM 0 HD1 TYR A 18 14.184 18.524 19.110 1.00 0.00 H new ATOM 0 HD2 TYR A 18 12.182 15.292 21.075 1.00 0.00 H new ATOM 0 HE1 TYR A 18 14.145 19.826 21.203 1.00 0.00 H new ATOM 0 HE2 TYR A 18 12.002 16.639 23.133 1.00 0.00 H new ATOM 0 HH TYR A 18 12.701 18.564 24.213 1.00 0.00 H new ATOM 261 N GLY A 19 12.363 18.756 17.008 1.00 0.00 N ATOM 262 CA GLY A 19 11.372 19.777 16.732 1.00 0.00 C ATOM 263 C GLY A 19 10.422 19.485 15.580 1.00 0.00 C ATOM 264 O GLY A 19 9.329 18.935 15.838 1.00 0.00 O ATOM 265 OXT GLY A 19 10.729 19.841 14.422 1.00 0.00 O ATOM 0 H GLY A 19 13.254 19.179 17.267 1.00 0.00 H new ATOM 0 HA2 GLY A 19 10.781 19.936 17.634 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.891 20.712 16.522 1.00 0.00 H new