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+ 137:sc= 0.641 (180deg=-0.916) 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 18.630 12.134 19.176 1.00 0.00 N ATOM 2 CA GLY A 1 18.319 10.869 18.542 1.00 0.00 C ATOM 3 C GLY A 1 17.544 10.939 17.234 1.00 0.00 C ATOM 4 O GLY A 1 17.023 9.895 16.848 1.00 0.00 O ATOM 0 H2 GLY A 1 19.157 11.961 20.056 1.00 0.00 H new ATOM 0 HA2 GLY A 1 19.254 10.341 18.357 1.00 0.00 H new ATOM 0 HA3 GLY A 1 17.746 10.266 19.246 1.00 0.00 H new ATOM 8 N GLY A 2 17.443 12.089 16.562 1.00 0.00 N ATOM 9 CA GLY A 2 16.685 12.290 15.344 1.00 0.00 C ATOM 10 C GLY A 2 17.128 13.558 14.629 1.00 0.00 C ATOM 11 O GLY A 2 18.231 14.068 14.810 1.00 0.00 O ATOM 0 H GLY A 2 17.913 12.939 16.874 1.00 0.00 H new ATOM 0 HA2 GLY A 2 16.815 11.432 14.685 1.00 0.00 H new ATOM 0 HA3 GLY A 2 15.622 12.353 15.579 1.00 0.00 H new ATOM 15 N VAL A 3 16.264 14.048 13.737 1.00 0.00 N ATOM 16 CA VAL A 3 16.435 15.255 12.953 1.00 0.00 C ATOM 17 C VAL A 3 15.159 16.082 13.012 1.00 0.00 C ATOM 18 O VAL A 3 14.095 15.537 13.296 1.00 0.00 O ATOM 19 CB VAL A 3 16.853 14.911 11.527 1.00 0.00 C ATOM 20 CG1 VAL A 3 17.372 16.161 10.822 1.00 0.00 C ATOM 21 CG2 VAL A 3 17.980 13.889 11.402 1.00 0.00 C ATOM 0 H VAL A 3 15.380 13.581 13.538 1.00 0.00 H new ATOM 0 HA VAL A 3 17.239 15.861 13.371 1.00 0.00 H new ATOM 0 HB VAL A 3 15.949 14.489 11.088 1.00 0.00 H new ATOM 0 HG11 VAL A 3 17.669 15.908 9.804 1.00 0.00 H new ATOM 0 HG12 VAL A 3 16.586 16.916 10.794 1.00 0.00 H new ATOM 0 HG13 VAL A 3 18.233 16.553 11.364 1.00 0.00 H new ATOM 0 HG21 VAL A 3 18.199 13.716 10.348 1.00 0.00 H new ATOM 0 HG22 VAL A 3 18.872 14.268 11.901 1.00 0.00 H new ATOM 0 HG23 VAL A 3 17.675 12.952 11.867 1.00 0.00 H new ATOM 31 N GLY A 4 15.238 17.403 12.835 1.00 0.00 N ATOM 32 CA GLY A 4 14.231 18.369 13.227 1.00 0.00 C ATOM 33 C GLY A 4 14.925 19.705 13.454 1.00 0.00 C ATOM 34 O GLY A 4 15.850 20.060 12.727 1.00 0.00 O ATOM 0 H GLY A 4 16.047 17.840 12.393 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.470 18.462 12.452 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.724 18.044 14.135 1.00 0.00 H new ATOM 38 N LYS A 5 14.497 20.452 14.474 1.00 0.00 N ATOM 39 CA LYS A 5 14.818 21.847 14.703 1.00 0.00 C ATOM 40 C LYS A 5 15.390 22.090 16.093 1.00 0.00 C ATOM 41 O LYS A 5 16.506 22.602 16.139 1.00 0.00 O ATOM 42 CB LYS A 5 13.596 22.702 14.379 1.00 0.00 C ATOM 43 CG LYS A 5 13.142 22.589 12.926 1.00 0.00 C ATOM 44 CD LYS A 5 11.792 23.229 12.615 1.00 0.00 C ATOM 45 CE LYS A 5 10.573 22.358 12.905 1.00 0.00 C ATOM 46 NZ LYS A 5 10.231 22.190 14.326 1.00 0.00 N1+ ATOM 0 H LYS A 5 13.885 20.072 15.196 1.00 0.00 H new ATOM 0 HA LYS A 5 15.620 22.148 14.029 1.00 0.00 H new ATOM 0 HB2 LYS A 5 12.774 22.409 15.032 1.00 0.00 H new ATOM 0 HB3 LYS A 5 13.823 23.745 14.600 1.00 0.00 H new ATOM 0 HG2 LYS A 5 13.899 23.047 12.289 1.00 0.00 H new ATOM 0 HG3 LYS A 5 13.096 21.534 12.658 1.00 0.00 H new ATOM 0 HD2 LYS A 5 11.704 24.150 13.191 1.00 0.00 H new ATOM 0 HD3 LYS A 5 11.775 23.509 11.562 1.00 0.00 H new ATOM 0 HE2 LYS A 5 9.713 22.787 12.392 1.00 0.00 H new ATOM 0 HE3 LYS A 5 10.743 21.372 12.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.202 22.275 14.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 10.541 21.251 14.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 10.708 22.924 14.887 1.00 0.00 H new ATOM 60 N ILE A 6 14.721 21.689 17.176 1.00 0.00 N ATOM 61 CA ILE A 6 15.241 21.776 18.526 1.00 0.00 C ATOM 62 C ILE A 6 16.207 20.627 18.774 1.00 0.00 C ATOM 63 O ILE A 6 15.960 19.517 18.308 1.00 0.00 O ATOM 64 CB ILE A 6 14.108 21.945 19.534 1.00 0.00 C ATOM 65 CG1 ILE A 6 13.184 20.732 19.602 1.00 0.00 C ATOM 66 CG2 ILE A 6 13.331 23.226 19.242 1.00 0.00 C ATOM 67 CD1 ILE A 6 12.299 20.776 20.844 1.00 0.00 C ATOM 0 H ILE A 6 13.784 21.288 17.129 1.00 0.00 H new ATOM 0 HA ILE A 6 15.838 22.678 18.664 1.00 0.00 H new ATOM 0 HB ILE A 6 14.563 22.026 20.521 1.00 0.00 H new ATOM 0 HG12 ILE A 6 12.559 20.698 18.709 1.00 0.00 H new ATOM 0 HG13 ILE A 6 13.779 19.819 19.610 1.00 0.00 H new ATOM 0 HG21 ILE A 6 12.525 23.336 19.968 1.00 0.00 H new ATOM 0 HG22 ILE A 6 14.002 24.082 19.312 1.00 0.00 H new ATOM 0 HG23 ILE A 6 12.911 23.176 18.238 1.00 0.00 H new ATOM 0 HD11 ILE A 6 11.653 19.898 20.862 1.00 0.00 H new ATOM 0 HD12 ILE A 6 12.925 20.785 21.736 1.00 0.00 H new ATOM 0 HD13 ILE A 6 11.686 21.677 20.822 1.00 0.00 H new ATOM 79 N ILE A 7 17.347 20.930 19.401 1.00 0.00 N ATOM 80 CA ILE A 7 18.473 20.030 19.547 1.00 0.00 C ATOM 81 C ILE A 7 18.231 18.876 20.509 1.00 0.00 C ATOM 82 O ILE A 7 17.639 19.052 21.572 1.00 0.00 O ATOM 83 CB ILE A 7 19.752 20.805 19.850 1.00 0.00 C ATOM 84 CG1 ILE A 7 21.007 20.078 19.377 1.00 0.00 C ATOM 85 CG2 ILE A 7 19.919 21.172 21.322 1.00 0.00 C ATOM 86 CD1 ILE A 7 21.214 20.033 17.866 1.00 0.00 C ATOM 0 H ILE A 7 17.508 21.841 19.832 1.00 0.00 H new ATOM 0 HA ILE A 7 18.603 19.540 18.582 1.00 0.00 H new ATOM 0 HB ILE A 7 19.635 21.729 19.284 1.00 0.00 H new ATOM 0 HG12 ILE A 7 21.875 20.557 19.830 1.00 0.00 H new ATOM 0 HG13 ILE A 7 20.975 19.055 19.752 1.00 0.00 H new ATOM 0 HG21 ILE A 7 20.851 21.721 21.457 1.00 0.00 H new ATOM 0 HG22 ILE A 7 19.082 21.795 21.639 1.00 0.00 H new ATOM 0 HG23 ILE A 7 19.943 20.263 21.923 1.00 0.00 H new ATOM 0 HD11 ILE A 7 22.134 19.494 17.641 1.00 0.00 H new ATOM 0 HD12 ILE A 7 20.371 19.524 17.398 1.00 0.00 H new ATOM 0 HD13 ILE A 7 21.285 21.049 17.478 1.00 0.00 H new ATOM 98 N GLU A 8 18.706 17.689 20.128 1.00 0.00 N ATOM 99 CA GLU A 8 18.700 16.469 20.910 1.00 0.00 C ATOM 100 C GLU A 8 19.959 16.285 21.745 1.00 0.00 C ATOM 101 O GLU A 8 20.037 15.374 22.566 1.00 0.00 O ATOM 102 CB GLU A 8 18.487 15.258 20.006 1.00 0.00 C ATOM 103 CG GLU A 8 17.996 13.979 20.678 1.00 0.00 C ATOM 104 CD GLU A 8 17.648 12.892 19.671 1.00 0.00 C ATOM 105 OE1 GLU A 8 16.435 12.665 19.475 1.00 0.00 O ATOM 0 H GLU A 8 19.128 17.554 19.209 1.00 0.00 H new ATOM 0 HA GLU A 8 17.869 16.556 21.610 1.00 0.00 H new ATOM 0 HB2 GLU A 8 17.770 15.533 19.232 1.00 0.00 H new ATOM 0 HB3 GLU A 8 19.429 15.038 19.504 1.00 0.00 H new ATOM 0 HG2 GLU A 8 18.765 13.610 21.356 1.00 0.00 H new ATOM 0 HG3 GLU A 8 17.118 14.204 21.284 1.00 0.00 H new ATOM 112 N TYR A 9 20.942 17.178 21.602 1.00 0.00 N ATOM 113 CA TYR A 9 22.251 17.115 22.220 1.00 0.00 C ATOM 114 C TYR A 9 22.211 16.781 23.704 1.00 0.00 C ATOM 115 O TYR A 9 22.689 15.736 24.139 1.00 0.00 O ATOM 116 CB TYR A 9 22.993 18.430 21.998 1.00 0.00 C ATOM 117 CG TYR A 9 24.400 18.435 22.548 1.00 0.00 C ATOM 118 CD1 TYR A 9 24.687 19.246 23.653 1.00 0.00 C ATOM 119 CD2 TYR A 9 25.403 17.648 21.970 1.00 0.00 C ATOM 120 CE1 TYR A 9 25.987 19.275 24.172 1.00 0.00 C ATOM 121 CE2 TYR A 9 26.725 17.719 22.425 1.00 0.00 C ATOM 122 CZ TYR A 9 27.012 18.570 23.511 1.00 0.00 C ATOM 123 OH TYR A 9 28.299 18.643 23.956 1.00 0.00 O ATOM 0 H TYR A 9 20.830 18.007 21.018 1.00 0.00 H new ATOM 0 HA TYR A 9 22.782 16.294 21.737 1.00 0.00 H new ATOM 0 HB2 TYR A 9 23.030 18.640 20.929 1.00 0.00 H new ATOM 0 HB3 TYR A 9 22.428 19.238 22.462 1.00 0.00 H new ATOM 0 HD1 TYR A 9 23.910 19.846 24.102 1.00 0.00 H new ATOM 0 HD2 TYR A 9 25.153 16.977 21.162 1.00 0.00 H new ATOM 0 HE1 TYR A 9 26.202 19.833 25.071 1.00 0.00 H new ATOM 0 HE2 TYR A 9 27.504 17.137 21.956 1.00 0.00 H new ATOM 0 HH TYR A 9 28.875 18.094 23.383 1.00 0.00 H new ATOM 133 N PHE A 10 21.522 17.578 24.526 1.00 0.00 N ATOM 134 CA PHE A 10 21.315 17.389 25.947 1.00 0.00 C ATOM 135 C PHE A 10 20.640 16.085 26.345 1.00 0.00 C ATOM 136 O PHE A 10 20.738 15.680 27.502 1.00 0.00 O ATOM 137 CB PHE A 10 20.615 18.596 26.565 1.00 0.00 C ATOM 138 CG PHE A 10 19.119 18.675 26.378 1.00 0.00 C ATOM 139 CD1 PHE A 10 18.345 18.957 27.510 1.00 0.00 C ATOM 140 CD2 PHE A 10 18.512 18.520 25.126 1.00 0.00 C ATOM 141 CE1 PHE A 10 16.962 19.134 27.377 1.00 0.00 C ATOM 142 CE2 PHE A 10 17.122 18.642 25.007 1.00 0.00 C ATOM 143 CZ PHE A 10 16.348 18.948 26.133 1.00 0.00 C ATOM 0 H PHE A 10 21.068 18.425 24.184 1.00 0.00 H new ATOM 0 HA PHE A 10 22.319 17.304 26.363 1.00 0.00 H new ATOM 0 HB2 PHE A 10 20.826 18.602 27.634 1.00 0.00 H new ATOM 0 HB3 PHE A 10 21.059 19.499 26.147 1.00 0.00 H new ATOM 0 HD1 PHE A 10 18.812 19.038 28.481 1.00 0.00 H new ATOM 0 HD2 PHE A 10 19.114 18.307 24.255 1.00 0.00 H new ATOM 0 HE1 PHE A 10 16.369 19.414 28.235 1.00 0.00 H new ATOM 0 HE2 PHE A 10 16.647 18.500 24.047 1.00 0.00 H new ATOM 0 HZ PHE A 10 15.276 19.041 26.042 1.00 0.00 H new ATOM 153 N ILE A 11 20.033 15.321 25.434 1.00 0.00 N ATOM 154 CA ILE A 11 19.308 14.082 25.633 1.00 0.00 C ATOM 155 C ILE A 11 19.738 12.927 24.739 1.00 0.00 C ATOM 156 O ILE A 11 19.109 11.873 24.791 1.00 0.00 O ATOM 157 CB ILE A 11 17.804 14.339 25.619 1.00 0.00 C ATOM 158 CG1 ILE A 11 17.349 14.957 24.300 1.00 0.00 C ATOM 159 CG2 ILE A 11 17.359 15.151 26.833 1.00 0.00 C ATOM 160 CD1 ILE A 11 15.850 14.901 24.017 1.00 0.00 C ATOM 0 H ILE A 11 20.043 15.587 24.449 1.00 0.00 H new ATOM 0 HA ILE A 11 19.583 13.724 26.625 1.00 0.00 H new ATOM 0 HB ILE A 11 17.306 13.372 25.695 1.00 0.00 H new ATOM 0 HG12 ILE A 11 17.663 16.001 24.283 1.00 0.00 H new ATOM 0 HG13 ILE A 11 17.871 14.454 23.486 1.00 0.00 H new ATOM 0 HG21 ILE A 11 16.282 15.313 26.787 1.00 0.00 H new ATOM 0 HG22 ILE A 11 17.605 14.607 27.745 1.00 0.00 H new ATOM 0 HG23 ILE A 11 17.871 16.113 26.835 1.00 0.00 H new ATOM 0 HD11 ILE A 11 15.644 15.369 23.054 1.00 0.00 H new ATOM 0 HD12 ILE A 11 15.523 13.862 23.993 1.00 0.00 H new ATOM 0 HD13 ILE A 11 15.311 15.433 24.802 1.00 0.00 H new ATOM 172 N GLY A 12 20.804 13.083 23.951 1.00 0.00 N ATOM 173 CA GLY A 12 21.311 12.060 23.057 1.00 0.00 C ATOM 174 C GLY A 12 22.732 12.239 22.544 1.00 0.00 C ATOM 175 O GLY A 12 23.273 11.314 21.943 1.00 0.00 O ATOM 0 H GLY A 12 21.346 13.947 23.922 1.00 0.00 H new ATOM 0 HA2 GLY A 12 21.254 11.101 23.572 1.00 0.00 H new ATOM 0 HA3 GLY A 12 20.644 12.000 22.197 1.00 0.00 H new ATOM 179 N GLY A 13 23.363 13.391 22.783 1.00 0.00 N ATOM 180 CA GLY A 13 24.785 13.664 22.724 1.00 0.00 C ATOM 181 C GLY A 13 25.520 13.572 21.395 1.00 0.00 C ATOM 182 O GLY A 13 26.633 14.086 21.303 1.00 0.00 O ATOM 0 H GLY A 13 22.837 14.225 23.045 1.00 0.00 H new ATOM 0 HA2 GLY A 13 24.939 14.671 23.111 1.00 0.00 H new ATOM 0 HA3 GLY A 13 25.276 12.979 23.415 1.00 0.00 H new ATOM 186 N GLY A 14 25.001 12.905 20.362 1.00 0.00 N ATOM 187 CA GLY A 14 25.775 12.561 19.185 1.00 0.00 C ATOM 188 C GLY A 14 24.987 12.246 17.922 1.00 0.00 C ATOM 189 O GLY A 14 25.446 11.432 17.124 1.00 0.00 O ATOM 0 H GLY A 14 24.031 12.592 20.326 1.00 0.00 H new ATOM 0 HA2 GLY A 14 26.451 13.388 18.968 1.00 0.00 H new ATOM 0 HA3 GLY A 14 26.395 11.697 19.425 1.00 0.00 H new ATOM 193 N VAL A 15 23.843 12.889 17.674 1.00 0.00 N ATOM 194 CA VAL A 15 23.058 12.688 16.472 1.00 0.00 C ATOM 195 C VAL A 15 22.588 14.007 15.877 1.00 0.00 C ATOM 196 O VAL A 15 23.170 14.503 14.915 1.00 0.00 O ATOM 197 CB VAL A 15 21.911 11.705 16.690 1.00 0.00 C ATOM 198 CG1 VAL A 15 21.075 11.513 15.428 1.00 0.00 C ATOM 199 CG2 VAL A 15 22.382 10.328 17.150 1.00 0.00 C ATOM 0 H VAL A 15 23.438 13.571 18.316 1.00 0.00 H new ATOM 0 HA VAL A 15 23.717 12.229 15.735 1.00 0.00 H new ATOM 0 HB VAL A 15 21.308 12.157 17.477 1.00 0.00 H new ATOM 0 HG11 VAL A 15 20.270 10.806 15.629 1.00 0.00 H new ATOM 0 HG12 VAL A 15 20.650 12.470 15.124 1.00 0.00 H new ATOM 0 HG13 VAL A 15 21.707 11.126 14.628 1.00 0.00 H new ATOM 0 HG21 VAL A 15 21.520 9.676 17.287 1.00 0.00 H new ATOM 0 HG22 VAL A 15 23.045 9.900 16.398 1.00 0.00 H new ATOM 0 HG23 VAL A 15 22.918 10.424 18.094 1.00 0.00 H new ATOM 209 N GLY A 16 21.570 14.646 16.458 1.00 0.00 N ATOM 210 CA GLY A 16 21.010 15.862 15.906 1.00 0.00 C ATOM 211 C GLY A 16 19.902 16.507 16.726 1.00 0.00 C ATOM 212 O GLY A 16 20.150 16.977 17.835 1.00 0.00 O ATOM 0 H GLY A 16 21.120 14.331 17.317 1.00 0.00 H new ATOM 0 HA2 GLY A 16 21.814 16.587 15.781 1.00 0.00 H new ATOM 0 HA3 GLY A 16 20.621 15.643 14.912 1.00 0.00 H new ATOM 216 N ARG A 17 18.685 16.568 16.181 1.00 0.00 N ATOM 217 CA ARG A 17 17.530 17.266 16.711 1.00 0.00 C ATOM 218 C ARG A 17 16.425 16.315 17.149 1.00 0.00 C ATOM 219 O ARG A 17 16.586 15.104 17.016 1.00 0.00 O ATOM 220 CB ARG A 17 17.072 18.286 15.673 1.00 0.00 C ATOM 221 CG ARG A 17 17.873 19.578 15.543 1.00 0.00 C ATOM 222 CD ARG A 17 19.110 19.550 14.649 1.00 0.00 C ATOM 223 NE ARG A 17 19.536 20.919 14.357 1.00 0.00 N ATOM 224 CZ ARG A 17 20.776 21.370 14.126 1.00 0.00 C ATOM 225 NH1 ARG A 17 21.844 20.573 13.979 1.00 0.00 N1+ ATOM 226 NH2 ARG A 17 20.968 22.683 13.945 1.00 0.00 N ATOM 0 H ARG A 17 18.475 16.098 15.301 1.00 0.00 H new ATOM 0 HA ARG A 17 17.806 17.793 17.624 1.00 0.00 H new ATOM 0 HB2 ARG A 17 17.068 17.795 14.700 1.00 0.00 H new ATOM 0 HB3 ARG A 17 16.040 18.553 15.899 1.00 0.00 H new ATOM 0 HG2 ARG A 17 17.204 20.353 15.169 1.00 0.00 H new ATOM 0 HG3 ARG A 17 18.186 19.882 16.542 1.00 0.00 H new ATOM 0 HD2 ARG A 17 19.915 19.005 15.142 1.00 0.00 H new ATOM 0 HD3 ARG A 17 18.889 19.022 13.722 1.00 0.00 H new ATOM 0 HE ARG A 17 18.795 21.619 14.325 1.00 0.00 H new ATOM 0 HH11 ARG A 17 21.737 19.561 14.042 1.00 0.00 H new ATOM 0 HH12 ARG A 17 22.763 20.979 13.805 1.00 0.00 H new ATOM 0 HH21 ARG A 17 20.176 23.324 13.984 1.00 0.00 H new ATOM 0 HH22 ARG A 17 21.906 23.042 13.768 1.00 0.00 H new ATOM 240 N TYR A 18 15.309 16.814 17.684 1.00 0.00 N ATOM 241 CA TYR A 18 14.213 15.974 18.124 1.00 0.00 C ATOM 242 C TYR A 18 12.813 16.562 18.026 1.00 0.00 C ATOM 243 O TYR A 18 11.823 15.870 18.255 1.00 0.00 O ATOM 244 CB TYR A 18 14.480 15.362 19.496 1.00 0.00 C ATOM 245 CG TYR A 18 14.048 16.190 20.683 1.00 0.00 C ATOM 246 CD1 TYR A 18 14.642 17.424 20.974 1.00 0.00 C ATOM 247 CD2 TYR A 18 13.038 15.708 21.524 1.00 0.00 C ATOM 248 CE1 TYR A 18 14.277 18.172 22.100 1.00 0.00 C ATOM 249 CE2 TYR A 18 12.629 16.467 22.627 1.00 0.00 C ATOM 250 CZ TYR A 18 13.259 17.687 22.945 1.00 0.00 C ATOM 251 OH TYR A 18 12.898 18.371 24.068 1.00 0.00 O ATOM 0 H TYR A 18 15.148 17.812 17.821 1.00 0.00 H new ATOM 0 HA TYR A 18 14.197 15.180 17.377 1.00 0.00 H new ATOM 0 HB2 TYR A 18 13.974 14.398 19.547 1.00 0.00 H new ATOM 0 HB3 TYR A 18 15.549 15.167 19.583 1.00 0.00 H new ATOM 0 HD1 TYR A 18 15.403 17.810 20.312 1.00 0.00 H new ATOM 0 HD2 TYR A 18 12.576 14.753 21.322 1.00 0.00 H new ATOM 0 HE1 TYR A 18 14.769 19.108 22.318 1.00 0.00 H new ATOM 0 HE2 TYR A 18 11.817 16.112 23.244 1.00 0.00 H new ATOM 0 HH TYR A 18 12.179 17.889 24.528 1.00 0.00 H new ATOM 261 N GLY A 19 12.645 17.824 17.624 1.00 0.00 N ATOM 262 CA GLY A 19 11.371 18.510 17.552 1.00 0.00 C ATOM 263 C GLY A 19 11.384 19.710 16.616 1.00 0.00 C ATOM 264 O GLY A 19 10.293 20.172 16.219 1.00 0.00 O ATOM 265 OXT GLY A 19 12.480 20.185 16.249 1.00 0.00 O ATOM 0 H GLY A 19 13.427 18.410 17.331 1.00 0.00 H new ATOM 0 HA2 GLY A 19 10.607 17.808 17.220 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.088 18.841 18.551 1.00 0.00 H new