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+ 170:sc= 0.42 (180deg=0.36) 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 18.125 11.957 18.724 1.00 0.00 N ATOM 2 CA GLY A 1 17.436 11.192 17.705 1.00 0.00 C ATOM 3 C GLY A 1 18.179 11.170 16.376 1.00 0.00 C ATOM 4 O GLY A 1 19.015 10.302 16.140 1.00 0.00 O ATOM 0 H2 GLY A 1 17.574 11.937 19.606 1.00 0.00 H new ATOM 0 HA2 GLY A 1 17.300 10.169 18.056 1.00 0.00 H new ATOM 0 HA3 GLY A 1 16.442 11.612 17.553 1.00 0.00 H new ATOM 8 N GLY A 2 17.941 12.180 15.536 1.00 0.00 N ATOM 9 CA GLY A 2 18.691 12.456 14.327 1.00 0.00 C ATOM 10 C GLY A 2 18.394 13.767 13.613 1.00 0.00 C ATOM 11 O GLY A 2 19.330 14.501 13.307 1.00 0.00 O ATOM 0 H GLY A 2 17.188 12.850 15.694 1.00 0.00 H new ATOM 0 HA2 GLY A 2 19.752 12.439 14.575 1.00 0.00 H new ATOM 0 HA3 GLY A 2 18.514 11.641 13.625 1.00 0.00 H new ATOM 15 N VAL A 3 17.116 14.079 13.387 1.00 0.00 N ATOM 16 CA VAL A 3 16.670 15.185 12.563 1.00 0.00 C ATOM 17 C VAL A 3 15.460 15.892 13.157 1.00 0.00 C ATOM 18 O VAL A 3 14.645 15.287 13.851 1.00 0.00 O ATOM 19 CB VAL A 3 16.403 14.658 11.156 1.00 0.00 C ATOM 20 CG1 VAL A 3 15.166 13.769 11.057 1.00 0.00 C ATOM 21 CG2 VAL A 3 16.383 15.777 10.120 1.00 0.00 C ATOM 0 H VAL A 3 16.345 13.546 13.789 1.00 0.00 H new ATOM 0 HA VAL A 3 17.451 15.944 12.520 1.00 0.00 H new ATOM 0 HB VAL A 3 17.249 14.010 10.924 1.00 0.00 H new ATOM 0 HG11 VAL A 3 15.041 13.433 10.028 1.00 0.00 H new ATOM 0 HG12 VAL A 3 15.286 12.904 11.709 1.00 0.00 H new ATOM 0 HG13 VAL A 3 14.286 14.335 11.363 1.00 0.00 H new ATOM 0 HG21 VAL A 3 16.190 15.356 9.133 1.00 0.00 H new ATOM 0 HG22 VAL A 3 15.598 16.490 10.370 1.00 0.00 H new ATOM 0 HG23 VAL A 3 17.347 16.285 10.115 1.00 0.00 H new ATOM 31 N GLY A 4 15.303 17.198 12.928 1.00 0.00 N ATOM 32 CA GLY A 4 14.244 18.004 13.501 1.00 0.00 C ATOM 33 C GLY A 4 14.615 19.445 13.820 1.00 0.00 C ATOM 34 O GLY A 4 15.573 19.970 13.258 1.00 0.00 O ATOM 0 H GLY A 4 15.929 17.729 12.323 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.401 18.009 12.810 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.902 17.524 14.418 1.00 0.00 H new ATOM 38 N LYS A 5 13.862 20.049 14.742 1.00 0.00 N ATOM 39 CA LYS A 5 13.814 21.448 15.117 1.00 0.00 C ATOM 40 C LYS A 5 14.840 21.869 16.160 1.00 0.00 C ATOM 41 O LYS A 5 15.484 22.909 16.046 1.00 0.00 O ATOM 42 CB LYS A 5 12.426 21.851 15.605 1.00 0.00 C ATOM 43 CG LYS A 5 11.338 21.502 14.593 1.00 0.00 C ATOM 44 CD LYS A 5 9.944 21.585 15.208 1.00 0.00 C ATOM 45 CE LYS A 5 8.882 20.841 14.403 1.00 0.00 C ATOM 46 NZ LYS A 5 9.175 19.403 14.297 1.00 0.00 N1+ ATOM 0 H LYS A 5 13.204 19.504 15.299 1.00 0.00 H new ATOM 0 HA LYS A 5 14.065 21.973 14.195 1.00 0.00 H new ATOM 0 HB2 LYS A 5 12.215 21.351 16.550 1.00 0.00 H new ATOM 0 HB3 LYS A 5 12.408 22.923 15.801 1.00 0.00 H new ATOM 0 HG2 LYS A 5 11.401 22.181 13.743 1.00 0.00 H new ATOM 0 HG3 LYS A 5 11.507 20.496 14.210 1.00 0.00 H new ATOM 0 HD2 LYS A 5 9.976 21.177 16.218 1.00 0.00 H new ATOM 0 HD3 LYS A 5 9.655 22.632 15.296 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.908 20.979 14.874 1.00 0.00 H new ATOM 0 HE3 LYS A 5 8.817 21.272 13.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.353 18.910 13.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 10.001 19.261 13.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 9.379 19.020 15.242 1.00 0.00 H new ATOM 60 N ILE A 6 15.064 20.985 17.135 1.00 0.00 N ATOM 61 CA ILE A 6 15.905 21.194 18.296 1.00 0.00 C ATOM 62 C ILE A 6 16.805 19.993 18.546 1.00 0.00 C ATOM 63 O ILE A 6 16.508 18.879 18.118 1.00 0.00 O ATOM 64 CB ILE A 6 15.085 21.592 19.521 1.00 0.00 C ATOM 65 CG1 ILE A 6 14.197 20.482 20.074 1.00 0.00 C ATOM 66 CG2 ILE A 6 14.318 22.882 19.245 1.00 0.00 C ATOM 67 CD1 ILE A 6 13.764 20.785 21.506 1.00 0.00 C ATOM 0 H ILE A 6 14.637 20.059 17.127 1.00 0.00 H new ATOM 0 HA ILE A 6 16.564 22.037 18.089 1.00 0.00 H new ATOM 0 HB ILE A 6 15.796 21.778 20.326 1.00 0.00 H new ATOM 0 HG12 ILE A 6 13.317 20.367 19.441 1.00 0.00 H new ATOM 0 HG13 ILE A 6 14.735 19.534 20.046 1.00 0.00 H new ATOM 0 HG21 ILE A 6 13.737 23.155 20.126 1.00 0.00 H new ATOM 0 HG22 ILE A 6 15.022 23.681 19.012 1.00 0.00 H new ATOM 0 HG23 ILE A 6 13.646 22.732 18.400 1.00 0.00 H new ATOM 0 HD11 ILE A 6 13.132 19.977 21.874 1.00 0.00 H new ATOM 0 HD12 ILE A 6 14.645 20.875 22.141 1.00 0.00 H new ATOM 0 HD13 ILE A 6 13.205 21.721 21.527 1.00 0.00 H new ATOM 79 N ILE A 7 17.943 20.194 19.215 1.00 0.00 N ATOM 80 CA ILE A 7 19.061 19.279 19.318 1.00 0.00 C ATOM 81 C ILE A 7 18.859 18.146 20.314 1.00 0.00 C ATOM 82 O ILE A 7 18.471 18.349 21.462 1.00 0.00 O ATOM 83 CB ILE A 7 20.334 20.084 19.561 1.00 0.00 C ATOM 84 CG1 ILE A 7 21.590 19.385 19.049 1.00 0.00 C ATOM 85 CG2 ILE A 7 20.567 20.464 21.021 1.00 0.00 C ATOM 86 CD1 ILE A 7 21.679 19.394 17.525 1.00 0.00 C ATOM 0 H ILE A 7 18.110 21.059 19.729 1.00 0.00 H new ATOM 0 HA ILE A 7 19.151 18.749 18.370 1.00 0.00 H new ATOM 0 HB ILE A 7 20.159 20.996 18.990 1.00 0.00 H new ATOM 0 HG12 ILE A 7 22.471 19.875 19.465 1.00 0.00 H new ATOM 0 HG13 ILE A 7 21.600 18.355 19.405 1.00 0.00 H new ATOM 0 HG21 ILE A 7 21.492 21.034 21.105 1.00 0.00 H new ATOM 0 HG22 ILE A 7 19.734 21.070 21.377 1.00 0.00 H new ATOM 0 HG23 ILE A 7 20.642 19.560 21.625 1.00 0.00 H new ATOM 0 HD11 ILE A 7 22.590 18.885 17.211 1.00 0.00 H new ATOM 0 HD12 ILE A 7 20.813 18.880 17.107 1.00 0.00 H new ATOM 0 HD13 ILE A 7 21.697 20.424 17.168 1.00 0.00 H new ATOM 98 N GLU A 8 19.173 16.897 19.961 1.00 0.00 N ATOM 99 CA GLU A 8 19.216 15.731 20.821 1.00 0.00 C ATOM 100 C GLU A 8 20.536 15.522 21.549 1.00 0.00 C ATOM 101 O GLU A 8 20.650 14.698 22.454 1.00 0.00 O ATOM 102 CB GLU A 8 18.842 14.520 19.972 1.00 0.00 C ATOM 103 CG GLU A 8 18.339 13.323 20.774 1.00 0.00 C ATOM 104 CD GLU A 8 17.609 12.309 19.904 1.00 0.00 C ATOM 105 OE1 GLU A 8 16.411 12.086 20.182 1.00 0.00 O ATOM 0 H GLU A 8 19.420 16.667 18.998 1.00 0.00 H new ATOM 0 HA GLU A 8 18.502 15.884 21.630 1.00 0.00 H new ATOM 0 HB2 GLU A 8 18.072 14.814 19.259 1.00 0.00 H new ATOM 0 HB3 GLU A 8 19.713 14.214 19.392 1.00 0.00 H new ATOM 0 HG2 GLU A 8 19.182 12.837 21.264 1.00 0.00 H new ATOM 0 HG3 GLU A 8 17.670 13.671 21.561 1.00 0.00 H new ATOM 112 N TYR A 9 21.552 16.307 21.184 1.00 0.00 N ATOM 113 CA TYR A 9 22.947 16.179 21.558 1.00 0.00 C ATOM 114 C TYR A 9 23.159 15.753 23.004 1.00 0.00 C ATOM 115 O TYR A 9 23.755 14.723 23.312 1.00 0.00 O ATOM 116 CB TYR A 9 23.752 17.436 21.244 1.00 0.00 C ATOM 117 CG TYR A 9 25.227 17.292 21.535 1.00 0.00 C ATOM 118 CD1 TYR A 9 25.699 17.615 22.813 1.00 0.00 C ATOM 119 CD2 TYR A 9 26.135 16.960 20.523 1.00 0.00 C ATOM 120 CE1 TYR A 9 27.071 17.576 23.087 1.00 0.00 C ATOM 121 CE2 TYR A 9 27.503 16.869 20.806 1.00 0.00 C ATOM 122 CZ TYR A 9 27.984 17.164 22.097 1.00 0.00 C ATOM 123 OH TYR A 9 29.332 17.271 22.278 1.00 0.00 O ATOM 0 H TYR A 9 21.400 17.109 20.572 1.00 0.00 H new ATOM 0 HA TYR A 9 23.325 15.368 20.935 1.00 0.00 H new ATOM 0 HB2 TYR A 9 23.620 17.690 20.192 1.00 0.00 H new ATOM 0 HB3 TYR A 9 23.354 18.268 21.825 1.00 0.00 H new ATOM 0 HD1 TYR A 9 25.003 17.895 23.589 1.00 0.00 H new ATOM 0 HD2 TYR A 9 25.779 16.773 19.521 1.00 0.00 H new ATOM 0 HE1 TYR A 9 27.432 17.864 24.064 1.00 0.00 H new ATOM 0 HE2 TYR A 9 28.193 16.571 20.031 1.00 0.00 H new ATOM 0 HH TYR A 9 29.797 16.934 21.484 1.00 0.00 H new ATOM 133 N PHE A 10 22.747 16.602 23.948 1.00 0.00 N ATOM 134 CA PHE A 10 22.927 16.421 25.374 1.00 0.00 C ATOM 135 C PHE A 10 22.116 15.302 26.010 1.00 0.00 C ATOM 136 O PHE A 10 22.409 14.990 27.163 1.00 0.00 O ATOM 137 CB PHE A 10 22.700 17.765 26.062 1.00 0.00 C ATOM 138 CG PHE A 10 21.290 18.306 26.039 1.00 0.00 C ATOM 139 CD1 PHE A 10 20.473 18.094 27.156 1.00 0.00 C ATOM 140 CD2 PHE A 10 20.817 19.004 24.921 1.00 0.00 C ATOM 141 CE1 PHE A 10 19.169 18.602 27.153 1.00 0.00 C ATOM 142 CE2 PHE A 10 19.523 19.538 24.942 1.00 0.00 C ATOM 143 CZ PHE A 10 18.688 19.303 26.041 1.00 0.00 C ATOM 0 H PHE A 10 22.259 17.468 23.721 1.00 0.00 H new ATOM 0 HA PHE A 10 23.951 16.078 25.521 1.00 0.00 H new ATOM 0 HB2 PHE A 10 23.013 17.673 27.102 1.00 0.00 H new ATOM 0 HB3 PHE A 10 23.355 18.501 25.596 1.00 0.00 H new ATOM 0 HD1 PHE A 10 20.844 17.545 28.009 1.00 0.00 H new ATOM 0 HD2 PHE A 10 21.444 19.129 24.051 1.00 0.00 H new ATOM 0 HE1 PHE A 10 18.531 18.453 28.012 1.00 0.00 H new ATOM 0 HE2 PHE A 10 19.169 20.131 24.111 1.00 0.00 H new ATOM 0 HZ PHE A 10 17.670 19.664 26.031 1.00 0.00 H new ATOM 153 N ILE A 11 21.164 14.676 25.315 1.00 0.00 N ATOM 154 CA ILE A 11 20.338 13.586 25.794 1.00 0.00 C ATOM 155 C ILE A 11 20.578 12.278 25.054 1.00 0.00 C ATOM 156 O ILE A 11 20.273 11.224 25.609 1.00 0.00 O ATOM 157 CB ILE A 11 18.851 13.918 25.890 1.00 0.00 C ATOM 158 CG1 ILE A 11 18.204 14.065 24.516 1.00 0.00 C ATOM 159 CG2 ILE A 11 18.626 15.152 26.759 1.00 0.00 C ATOM 160 CD1 ILE A 11 16.684 14.122 24.639 1.00 0.00 C ATOM 0 H ILE A 11 20.944 14.936 24.354 1.00 0.00 H new ATOM 0 HA ILE A 11 20.673 13.436 26.820 1.00 0.00 H new ATOM 0 HB ILE A 11 18.357 13.075 26.373 1.00 0.00 H new ATOM 0 HG12 ILE A 11 18.569 14.971 24.032 1.00 0.00 H new ATOM 0 HG13 ILE A 11 18.491 13.227 23.882 1.00 0.00 H new ATOM 0 HG21 ILE A 11 17.559 15.369 26.813 1.00 0.00 H new ATOM 0 HG22 ILE A 11 19.009 14.965 27.762 1.00 0.00 H new ATOM 0 HG23 ILE A 11 19.148 16.004 26.324 1.00 0.00 H new ATOM 0 HD11 ILE A 11 16.242 14.227 23.648 1.00 0.00 H new ATOM 0 HD12 ILE A 11 16.322 13.204 25.102 1.00 0.00 H new ATOM 0 HD13 ILE A 11 16.401 14.976 25.255 1.00 0.00 H new ATOM 172 N GLY A 12 21.183 12.332 23.865 1.00 0.00 N ATOM 173 CA GLY A 12 21.398 11.249 22.926 1.00 0.00 C ATOM 174 C GLY A 12 22.701 11.322 22.143 1.00 0.00 C ATOM 175 O GLY A 12 22.738 10.972 20.966 1.00 0.00 O ATOM 0 H GLY A 12 21.563 13.211 23.514 1.00 0.00 H new ATOM 0 HA2 GLY A 12 21.372 10.306 23.471 1.00 0.00 H new ATOM 0 HA3 GLY A 12 20.568 11.231 22.219 1.00 0.00 H new ATOM 179 N GLY A 13 23.808 11.691 22.792 1.00 0.00 N ATOM 180 CA GLY A 13 25.187 11.490 22.392 1.00 0.00 C ATOM 181 C GLY A 13 25.716 12.457 21.342 1.00 0.00 C ATOM 182 O GLY A 13 26.807 12.999 21.506 1.00 0.00 O ATOM 0 H GLY A 13 23.748 12.179 23.686 1.00 0.00 H new ATOM 0 HA2 GLY A 13 25.818 11.563 23.278 1.00 0.00 H new ATOM 0 HA3 GLY A 13 25.291 10.475 22.010 1.00 0.00 H new ATOM 186 N GLY A 14 24.962 12.716 20.271 1.00 0.00 N ATOM 187 CA GLY A 14 25.300 13.726 19.289 1.00 0.00 C ATOM 188 C GLY A 14 24.888 13.458 17.848 1.00 0.00 C ATOM 189 O GLY A 14 25.462 14.025 16.921 1.00 0.00 O ATOM 0 H GLY A 14 24.094 12.221 20.067 1.00 0.00 H new ATOM 0 HA2 GLY A 14 24.846 14.667 19.601 1.00 0.00 H new ATOM 0 HA3 GLY A 14 26.380 13.871 19.311 1.00 0.00 H new ATOM 193 N VAL A 15 23.895 12.591 17.638 1.00 0.00 N ATOM 194 CA VAL A 15 23.365 12.233 16.337 1.00 0.00 C ATOM 195 C VAL A 15 22.808 13.411 15.552 1.00 0.00 C ATOM 196 O VAL A 15 22.894 13.467 14.327 1.00 0.00 O ATOM 197 CB VAL A 15 22.284 11.164 16.474 1.00 0.00 C ATOM 198 CG1 VAL A 15 22.070 10.432 15.153 1.00 0.00 C ATOM 199 CG2 VAL A 15 22.593 10.091 17.514 1.00 0.00 C ATOM 0 H VAL A 15 23.426 12.106 18.403 1.00 0.00 H new ATOM 0 HA VAL A 15 24.214 11.848 15.772 1.00 0.00 H new ATOM 0 HB VAL A 15 21.400 11.718 16.789 1.00 0.00 H new ATOM 0 HG11 VAL A 15 21.295 9.676 15.278 1.00 0.00 H new ATOM 0 HG12 VAL A 15 21.762 11.145 14.388 1.00 0.00 H new ATOM 0 HG13 VAL A 15 23.000 9.952 14.848 1.00 0.00 H new ATOM 0 HG21 VAL A 15 21.775 9.371 17.548 1.00 0.00 H new ATOM 0 HG22 VAL A 15 23.517 9.579 17.245 1.00 0.00 H new ATOM 0 HG23 VAL A 15 22.708 10.556 18.493 1.00 0.00 H new ATOM 209 N GLY A 16 22.229 14.411 16.221 1.00 0.00 N ATOM 210 CA GLY A 16 21.599 15.553 15.589 1.00 0.00 C ATOM 211 C GLY A 16 20.355 16.040 16.318 1.00 0.00 C ATOM 212 O GLY A 16 20.282 15.985 17.544 1.00 0.00 O ATOM 0 H GLY A 16 22.189 14.442 17.240 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.319 16.369 15.531 1.00 0.00 H new ATOM 0 HA3 GLY A 16 21.331 15.290 14.566 1.00 0.00 H new ATOM 216 N ARG A 17 19.368 16.585 15.602 1.00 0.00 N ATOM 217 CA ARG A 17 18.116 17.057 16.157 1.00 0.00 C ATOM 218 C ARG A 17 17.076 15.977 16.419 1.00 0.00 C ATOM 219 O ARG A 17 17.362 14.802 16.198 1.00 0.00 O ATOM 220 CB ARG A 17 17.565 18.163 15.260 1.00 0.00 C ATOM 221 CG ARG A 17 18.241 19.527 15.366 1.00 0.00 C ATOM 222 CD ARG A 17 19.466 19.627 14.461 1.00 0.00 C ATOM 223 NE ARG A 17 19.997 20.990 14.505 1.00 0.00 N ATOM 224 CZ ARG A 17 21.079 21.462 13.871 1.00 0.00 C ATOM 225 NH1 ARG A 17 21.954 20.682 13.222 1.00 0.00 N1+ ATOM 226 NH2 ARG A 17 21.381 22.768 13.865 1.00 0.00 N ATOM 0 H ARG A 17 19.429 16.709 14.591 1.00 0.00 H new ATOM 0 HA ARG A 17 18.340 17.444 17.151 1.00 0.00 H new ATOM 0 HB2 ARG A 17 17.633 17.828 14.225 1.00 0.00 H new ATOM 0 HB3 ARG A 17 16.506 18.289 15.485 1.00 0.00 H new ATOM 0 HG2 ARG A 17 17.528 20.307 15.099 1.00 0.00 H new ATOM 0 HG3 ARG A 17 18.538 19.706 16.400 1.00 0.00 H new ATOM 0 HD2 ARG A 17 20.228 18.918 14.784 1.00 0.00 H new ATOM 0 HD3 ARG A 17 19.198 19.363 13.438 1.00 0.00 H new ATOM 0 HE ARG A 17 19.486 21.656 15.084 1.00 0.00 H new ATOM 0 HH11 ARG A 17 21.813 19.672 13.193 1.00 0.00 H new ATOM 0 HH12 ARG A 17 22.761 21.098 12.757 1.00 0.00 H new ATOM 0 HH21 ARG A 17 20.780 23.433 14.352 1.00 0.00 H new ATOM 0 HH22 ARG A 17 22.212 23.097 13.373 1.00 0.00 H new ATOM 240 N TYR A 18 15.903 16.343 16.939 1.00 0.00 N ATOM 241 CA TYR A 18 14.779 15.461 17.178 1.00 0.00 C ATOM 242 C TYR A 18 13.428 16.146 17.332 1.00 0.00 C ATOM 243 O TYR A 18 12.402 15.470 17.306 1.00 0.00 O ATOM 244 CB TYR A 18 15.053 14.593 18.403 1.00 0.00 C ATOM 245 CG TYR A 18 14.852 15.245 19.750 1.00 0.00 C ATOM 246 CD1 TYR A 18 15.608 16.350 20.157 1.00 0.00 C ATOM 247 CD2 TYR A 18 13.852 14.761 20.602 1.00 0.00 C ATOM 248 CE1 TYR A 18 15.358 16.972 21.386 1.00 0.00 C ATOM 249 CE2 TYR A 18 13.612 15.356 21.846 1.00 0.00 C ATOM 250 CZ TYR A 18 14.352 16.487 22.245 1.00 0.00 C ATOM 251 OH TYR A 18 14.098 17.076 23.449 1.00 0.00 O ATOM 0 H TYR A 18 15.711 17.306 17.214 1.00 0.00 H new ATOM 0 HA TYR A 18 14.695 14.860 16.272 1.00 0.00 H new ATOM 0 HB2 TYR A 18 14.409 13.715 18.350 1.00 0.00 H new ATOM 0 HB3 TYR A 18 16.082 14.238 18.346 1.00 0.00 H new ATOM 0 HD1 TYR A 18 16.392 16.727 19.517 1.00 0.00 H new ATOM 0 HD2 TYR A 18 13.256 13.915 20.294 1.00 0.00 H new ATOM 0 HE1 TYR A 18 15.942 17.832 21.679 1.00 0.00 H new ATOM 0 HE2 TYR A 18 12.858 14.947 22.502 1.00 0.00 H new ATOM 0 HH TYR A 18 13.368 16.601 23.898 1.00 0.00 H new ATOM 261 N GLY A 19 13.370 17.467 17.513 1.00 0.00 N ATOM 262 CA GLY A 19 12.129 18.193 17.694 1.00 0.00 C ATOM 263 C GLY A 19 11.202 18.163 16.487 1.00 0.00 C ATOM 264 O GLY A 19 11.714 18.271 15.351 1.00 0.00 O ATOM 265 OXT GLY A 19 9.969 18.097 16.679 1.00 0.00 O ATOM 0 H GLY A 19 14.198 18.062 17.537 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.601 17.778 18.553 1.00 0.00 H new ATOM 0 HA3 GLY A 19 12.361 19.231 17.933 1.00 0.00 H new TER 269 GLY A 19