USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, 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 Single : A 1 GLY N :NH3+ 160:sc= 0 (180deg=-0.299) USER MOD Single : A 5 LYS NZ :NH3+ -141:sc= 1.05 (180deg=0.135) 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 16.914 12.390 19.299 1.00 0.00 N ATOM 2 CA GLY A 1 16.035 11.439 18.649 1.00 0.00 C ATOM 3 C GLY A 1 16.571 10.993 17.297 1.00 0.00 C ATOM 4 O GLY A 1 17.096 9.895 17.123 1.00 0.00 O ATOM 0 H2 GLY A 1 16.383 12.916 20.022 1.00 0.00 H new ATOM 0 H3 GLY A 1 17.702 11.883 19.749 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.905 10.568 19.292 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.050 11.888 18.518 1.00 0.00 H new ATOM 8 N GLY A 2 16.503 11.884 16.306 1.00 0.00 N ATOM 9 CA GLY A 2 17.083 11.736 14.986 1.00 0.00 C ATOM 10 C GLY A 2 17.123 13.041 14.203 1.00 0.00 C ATOM 11 O GLY A 2 18.160 13.678 14.031 1.00 0.00 O ATOM 0 H GLY A 2 16.014 12.772 16.417 1.00 0.00 H new ATOM 0 HA2 GLY A 2 18.096 11.345 15.082 1.00 0.00 H new ATOM 0 HA3 GLY A 2 16.509 10.999 14.424 1.00 0.00 H new ATOM 15 N VAL A 3 15.954 13.530 13.783 1.00 0.00 N ATOM 16 CA VAL A 3 15.759 14.736 13.005 1.00 0.00 C ATOM 17 C VAL A 3 14.563 15.480 13.581 1.00 0.00 C ATOM 18 O VAL A 3 13.707 14.904 14.249 1.00 0.00 O ATOM 19 CB VAL A 3 15.542 14.415 11.529 1.00 0.00 C ATOM 20 CG1 VAL A 3 15.509 15.682 10.679 1.00 0.00 C ATOM 21 CG2 VAL A 3 16.598 13.500 10.915 1.00 0.00 C ATOM 0 H VAL A 3 15.073 13.061 13.994 1.00 0.00 H new ATOM 0 HA VAL A 3 16.651 15.359 13.063 1.00 0.00 H new ATOM 0 HB VAL A 3 14.584 13.895 11.520 1.00 0.00 H new ATOM 0 HG11 VAL A 3 15.353 15.415 9.634 1.00 0.00 H new ATOM 0 HG12 VAL A 3 14.695 16.324 11.015 1.00 0.00 H new ATOM 0 HG13 VAL A 3 16.456 16.213 10.780 1.00 0.00 H new ATOM 0 HG21 VAL A 3 16.363 13.327 9.865 1.00 0.00 H new ATOM 0 HG22 VAL A 3 17.578 13.971 10.995 1.00 0.00 H new ATOM 0 HG23 VAL A 3 16.608 12.548 11.446 1.00 0.00 H new ATOM 31 N GLY A 4 14.517 16.801 13.392 1.00 0.00 N ATOM 32 CA GLY A 4 13.604 17.676 14.101 1.00 0.00 C ATOM 33 C GLY A 4 14.125 19.105 14.159 1.00 0.00 C ATOM 34 O GLY A 4 15.107 19.450 13.505 1.00 0.00 O ATOM 0 H GLY A 4 15.123 17.290 12.733 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.631 17.663 13.609 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.454 17.302 15.114 1.00 0.00 H new ATOM 38 N LYS A 5 13.506 19.960 14.976 1.00 0.00 N ATOM 39 CA LYS A 5 13.801 21.378 15.000 1.00 0.00 C ATOM 40 C LYS A 5 14.759 21.766 16.117 1.00 0.00 C ATOM 41 O LYS A 5 15.801 22.308 15.757 1.00 0.00 O ATOM 42 CB LYS A 5 12.483 22.145 15.056 1.00 0.00 C ATOM 43 CG LYS A 5 11.655 21.907 13.797 1.00 0.00 C ATOM 44 CD LYS A 5 10.202 22.352 13.931 1.00 0.00 C ATOM 45 CE LYS A 5 9.330 21.513 13.001 1.00 0.00 C ATOM 46 NZ LYS A 5 9.124 20.155 13.529 1.00 0.00 N1+ ATOM 0 H LYS A 5 12.784 19.678 15.639 1.00 0.00 H new ATOM 0 HA LYS A 5 14.332 21.646 14.086 1.00 0.00 H new ATOM 0 HB2 LYS A 5 11.915 21.834 15.933 1.00 0.00 H new ATOM 0 HB3 LYS A 5 12.683 23.211 15.167 1.00 0.00 H new ATOM 0 HG2 LYS A 5 12.114 22.439 12.964 1.00 0.00 H new ATOM 0 HG3 LYS A 5 11.680 20.846 13.550 1.00 0.00 H new ATOM 0 HD2 LYS A 5 9.868 22.238 14.962 1.00 0.00 H new ATOM 0 HD3 LYS A 5 10.109 23.409 13.681 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.365 22.002 12.867 1.00 0.00 H new ATOM 0 HE3 LYS A 5 9.797 21.455 12.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.154 19.470 12.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 9.874 19.931 14.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.198 20.102 14.000 1.00 0.00 H new ATOM 60 N ILE A 6 14.485 21.425 17.378 1.00 0.00 N ATOM 61 CA ILE A 6 15.424 21.561 18.474 1.00 0.00 C ATOM 62 C ILE A 6 16.359 20.363 18.566 1.00 0.00 C ATOM 63 O ILE A 6 16.000 19.257 18.168 1.00 0.00 O ATOM 64 CB ILE A 6 14.727 21.807 19.809 1.00 0.00 C ATOM 65 CG1 ILE A 6 13.699 20.737 20.165 1.00 0.00 C ATOM 66 CG2 ILE A 6 14.137 23.214 19.763 1.00 0.00 C ATOM 67 CD1 ILE A 6 13.247 20.788 21.622 1.00 0.00 C ATOM 0 H ILE A 6 13.584 21.040 17.663 1.00 0.00 H new ATOM 0 HA ILE A 6 16.025 22.443 18.254 1.00 0.00 H new ATOM 0 HB ILE A 6 15.454 21.736 20.618 1.00 0.00 H new ATOM 0 HG12 ILE A 6 12.829 20.851 19.519 1.00 0.00 H new ATOM 0 HG13 ILE A 6 14.123 19.754 19.958 1.00 0.00 H new ATOM 0 HG21 ILE A 6 13.629 23.426 20.704 1.00 0.00 H new ATOM 0 HG22 ILE A 6 14.937 23.939 19.611 1.00 0.00 H new ATOM 0 HG23 ILE A 6 13.424 23.283 18.942 1.00 0.00 H new ATOM 0 HD11 ILE A 6 12.517 20.000 21.804 1.00 0.00 H new ATOM 0 HD12 ILE A 6 14.108 20.644 22.275 1.00 0.00 H new ATOM 0 HD13 ILE A 6 12.793 21.757 21.829 1.00 0.00 H new ATOM 79 N ILE A 7 17.564 20.610 19.083 1.00 0.00 N ATOM 80 CA ILE A 7 18.648 19.663 19.252 1.00 0.00 C ATOM 81 C ILE A 7 18.384 18.597 20.306 1.00 0.00 C ATOM 82 O ILE A 7 17.728 18.849 21.314 1.00 0.00 O ATOM 83 CB ILE A 7 19.939 20.441 19.485 1.00 0.00 C ATOM 84 CG1 ILE A 7 21.202 19.731 19.005 1.00 0.00 C ATOM 85 CG2 ILE A 7 20.157 20.916 20.918 1.00 0.00 C ATOM 86 CD1 ILE A 7 21.401 19.740 17.492 1.00 0.00 C ATOM 0 H ILE A 7 17.817 21.541 19.414 1.00 0.00 H new ATOM 0 HA ILE A 7 18.742 19.080 18.336 1.00 0.00 H new ATOM 0 HB ILE A 7 19.775 21.319 18.860 1.00 0.00 H new ATOM 0 HG12 ILE A 7 22.067 20.200 19.475 1.00 0.00 H new ATOM 0 HG13 ILE A 7 21.174 18.697 19.348 1.00 0.00 H new ATOM 0 HG21 ILE A 7 21.100 21.458 20.982 1.00 0.00 H new ATOM 0 HG22 ILE A 7 19.339 21.574 21.211 1.00 0.00 H new ATOM 0 HG23 ILE A 7 20.187 20.055 21.586 1.00 0.00 H new ATOM 0 HD11 ILE A 7 22.322 19.214 17.243 1.00 0.00 H new ATOM 0 HD12 ILE A 7 20.558 19.243 17.011 1.00 0.00 H new ATOM 0 HD13 ILE A 7 21.465 20.769 17.140 1.00 0.00 H new ATOM 98 N GLU A 8 18.911 17.383 20.127 1.00 0.00 N ATOM 99 CA GLU A 8 18.802 16.217 20.980 1.00 0.00 C ATOM 100 C GLU A 8 20.140 15.821 21.590 1.00 0.00 C ATOM 101 O GLU A 8 20.192 15.075 22.565 1.00 0.00 O ATOM 102 CB GLU A 8 18.087 15.094 20.234 1.00 0.00 C ATOM 103 CG GLU A 8 17.641 13.936 21.122 1.00 0.00 C ATOM 104 CD GLU A 8 16.674 12.945 20.490 1.00 0.00 C ATOM 105 OE1 GLU A 8 15.576 12.802 21.069 1.00 0.00 O ATOM 0 H GLU A 8 19.476 17.183 19.302 1.00 0.00 H new ATOM 0 HA GLU A 8 18.183 16.461 21.843 1.00 0.00 H new ATOM 0 HB2 GLU A 8 17.214 15.507 19.729 1.00 0.00 H new ATOM 0 HB3 GLU A 8 18.750 14.708 19.459 1.00 0.00 H new ATOM 0 HG2 GLU A 8 18.527 13.391 21.447 1.00 0.00 H new ATOM 0 HG3 GLU A 8 17.174 14.349 22.016 1.00 0.00 H new ATOM 112 N TYR A 9 21.237 16.272 20.977 1.00 0.00 N ATOM 113 CA TYR A 9 22.619 16.256 21.413 1.00 0.00 C ATOM 114 C TYR A 9 22.836 15.869 22.869 1.00 0.00 C ATOM 115 O TYR A 9 23.303 14.767 23.150 1.00 0.00 O ATOM 116 CB TYR A 9 23.208 17.616 21.049 1.00 0.00 C ATOM 117 CG TYR A 9 24.584 17.913 21.596 1.00 0.00 C ATOM 118 CD1 TYR A 9 25.713 17.190 21.194 1.00 0.00 C ATOM 119 CD2 TYR A 9 24.745 19.006 22.456 1.00 0.00 C ATOM 120 CE1 TYR A 9 26.982 17.548 21.666 1.00 0.00 C ATOM 121 CE2 TYR A 9 26.013 19.423 22.878 1.00 0.00 C ATOM 122 CZ TYR A 9 27.145 18.678 22.491 1.00 0.00 C ATOM 123 OH TYR A 9 28.396 19.067 22.871 1.00 0.00 O ATOM 0 H TYR A 9 21.159 16.706 20.057 1.00 0.00 H new ATOM 0 HA TYR A 9 23.145 15.454 20.896 1.00 0.00 H new ATOM 0 HB2 TYR A 9 23.247 17.693 19.962 1.00 0.00 H new ATOM 0 HB3 TYR A 9 22.525 18.390 21.399 1.00 0.00 H new ATOM 0 HD1 TYR A 9 25.605 16.354 20.518 1.00 0.00 H new ATOM 0 HD2 TYR A 9 23.872 19.539 22.801 1.00 0.00 H new ATOM 0 HE1 TYR A 9 27.842 16.953 21.395 1.00 0.00 H new ATOM 0 HE2 TYR A 9 26.122 20.304 23.492 1.00 0.00 H new ATOM 0 HH TYR A 9 28.333 19.864 23.437 1.00 0.00 H new ATOM 133 N PHE A 10 22.524 16.726 23.843 1.00 0.00 N ATOM 134 CA PHE A 10 22.669 16.630 25.282 1.00 0.00 C ATOM 135 C PHE A 10 22.029 15.409 25.929 1.00 0.00 C ATOM 136 O PHE A 10 22.383 15.076 27.058 1.00 0.00 O ATOM 137 CB PHE A 10 22.167 17.931 25.901 1.00 0.00 C ATOM 138 CG PHE A 10 20.669 18.046 26.060 1.00 0.00 C ATOM 139 CD1 PHE A 10 20.138 18.253 27.338 1.00 0.00 C ATOM 140 CD2 PHE A 10 19.817 17.954 24.953 1.00 0.00 C ATOM 141 CE1 PHE A 10 18.751 18.310 27.522 1.00 0.00 C ATOM 142 CE2 PHE A 10 18.431 18.015 25.141 1.00 0.00 C ATOM 143 CZ PHE A 10 17.894 18.167 26.425 1.00 0.00 C ATOM 0 H PHE A 10 22.107 17.624 23.597 1.00 0.00 H new ATOM 0 HA PHE A 10 23.730 16.484 25.485 1.00 0.00 H new ATOM 0 HB2 PHE A 10 22.628 18.047 26.882 1.00 0.00 H new ATOM 0 HB3 PHE A 10 22.513 18.762 25.286 1.00 0.00 H new ATOM 0 HD1 PHE A 10 20.799 18.369 28.184 1.00 0.00 H new ATOM 0 HD2 PHE A 10 20.226 17.837 23.960 1.00 0.00 H new ATOM 0 HE1 PHE A 10 18.343 18.464 28.510 1.00 0.00 H new ATOM 0 HE2 PHE A 10 17.771 17.944 24.289 1.00 0.00 H new ATOM 0 HZ PHE A 10 16.824 18.174 26.568 1.00 0.00 H new ATOM 153 N ILE A 11 21.094 14.729 25.261 1.00 0.00 N ATOM 154 CA ILE A 11 20.433 13.505 25.665 1.00 0.00 C ATOM 155 C ILE A 11 20.610 12.341 24.700 1.00 0.00 C ATOM 156 O ILE A 11 19.893 11.345 24.764 1.00 0.00 O ATOM 157 CB ILE A 11 18.977 13.776 26.031 1.00 0.00 C ATOM 158 CG1 ILE A 11 18.203 14.414 24.881 1.00 0.00 C ATOM 159 CG2 ILE A 11 18.910 14.632 27.292 1.00 0.00 C ATOM 160 CD1 ILE A 11 16.705 14.582 25.118 1.00 0.00 C ATOM 0 H ILE A 11 20.760 15.053 24.353 1.00 0.00 H new ATOM 0 HA ILE A 11 20.943 13.160 26.564 1.00 0.00 H new ATOM 0 HB ILE A 11 18.495 12.819 26.230 1.00 0.00 H new ATOM 0 HG12 ILE A 11 18.634 15.394 24.674 1.00 0.00 H new ATOM 0 HG13 ILE A 11 18.347 13.807 23.987 1.00 0.00 H new ATOM 0 HG21 ILE A 11 17.868 14.822 27.548 1.00 0.00 H new ATOM 0 HG22 ILE A 11 19.396 14.107 28.114 1.00 0.00 H new ATOM 0 HG23 ILE A 11 19.419 15.580 27.116 1.00 0.00 H new ATOM 0 HD11 ILE A 11 16.248 15.044 24.243 1.00 0.00 H new ATOM 0 HD12 ILE A 11 16.252 13.606 25.291 1.00 0.00 H new ATOM 0 HD13 ILE A 11 16.543 15.217 25.989 1.00 0.00 H new ATOM 172 N GLY A 12 21.576 12.459 23.786 1.00 0.00 N ATOM 173 CA GLY A 12 21.916 11.416 22.839 1.00 0.00 C ATOM 174 C GLY A 12 23.400 11.218 22.566 1.00 0.00 C ATOM 175 O GLY A 12 23.767 10.356 21.771 1.00 0.00 O ATOM 0 H GLY A 12 22.148 13.298 23.689 1.00 0.00 H new ATOM 0 HA2 GLY A 12 21.506 10.474 23.204 1.00 0.00 H new ATOM 0 HA3 GLY A 12 21.419 11.635 21.894 1.00 0.00 H new ATOM 179 N GLY A 13 24.274 12.036 23.158 1.00 0.00 N ATOM 180 CA GLY A 13 25.688 12.086 22.848 1.00 0.00 C ATOM 181 C GLY A 13 25.902 12.700 21.471 1.00 0.00 C ATOM 182 O GLY A 13 26.348 13.840 21.362 1.00 0.00 O ATOM 0 H GLY A 13 24.001 12.697 23.885 1.00 0.00 H new ATOM 0 HA2 GLY A 13 26.213 12.673 23.602 1.00 0.00 H new ATOM 0 HA3 GLY A 13 26.110 11.081 22.876 1.00 0.00 H new ATOM 186 N GLY A 14 25.589 11.953 20.410 1.00 0.00 N ATOM 187 CA GLY A 14 25.673 12.379 19.028 1.00 0.00 C ATOM 188 C GLY A 14 24.580 11.790 18.148 1.00 0.00 C ATOM 189 O GLY A 14 24.810 10.721 17.586 1.00 0.00 O ATOM 0 H GLY A 14 25.256 10.993 20.504 1.00 0.00 H new ATOM 0 HA2 GLY A 14 25.616 13.467 18.986 1.00 0.00 H new ATOM 0 HA3 GLY A 14 26.646 12.095 18.626 1.00 0.00 H new ATOM 193 N VAL A 15 23.390 12.393 18.086 1.00 0.00 N ATOM 194 CA VAL A 15 22.213 11.846 17.442 1.00 0.00 C ATOM 195 C VAL A 15 21.486 12.812 16.517 1.00 0.00 C ATOM 196 O VAL A 15 20.930 12.341 15.527 1.00 0.00 O ATOM 197 CB VAL A 15 21.269 11.308 18.513 1.00 0.00 C ATOM 198 CG1 VAL A 15 19.837 11.021 18.072 1.00 0.00 C ATOM 199 CG2 VAL A 15 21.820 9.987 19.042 1.00 0.00 C ATOM 0 H VAL A 15 23.223 13.310 18.501 1.00 0.00 H new ATOM 0 HA VAL A 15 22.558 11.045 16.788 1.00 0.00 H new ATOM 0 HB VAL A 15 21.222 12.110 19.250 1.00 0.00 H new ATOM 0 HG11 VAL A 15 19.264 10.644 18.919 1.00 0.00 H new ATOM 0 HG12 VAL A 15 19.379 11.939 17.704 1.00 0.00 H new ATOM 0 HG13 VAL A 15 19.844 10.275 17.278 1.00 0.00 H new ATOM 0 HG21 VAL A 15 21.151 9.595 19.808 1.00 0.00 H new ATOM 0 HG22 VAL A 15 21.895 9.270 18.224 1.00 0.00 H new ATOM 0 HG23 VAL A 15 22.808 10.151 19.472 1.00 0.00 H new ATOM 209 N GLY A 16 21.520 14.126 16.749 1.00 0.00 N ATOM 210 CA GLY A 16 20.823 15.108 15.943 1.00 0.00 C ATOM 211 C GLY A 16 19.721 15.848 16.688 1.00 0.00 C ATOM 212 O GLY A 16 19.968 16.438 17.737 1.00 0.00 O ATOM 0 H GLY A 16 22.046 14.537 17.520 1.00 0.00 H new ATOM 0 HA2 GLY A 16 21.545 15.834 15.567 1.00 0.00 H new ATOM 0 HA3 GLY A 16 20.390 14.610 15.075 1.00 0.00 H new ATOM 216 N ARG A 17 18.501 15.867 16.147 1.00 0.00 N ATOM 217 CA ARG A 17 17.413 16.713 16.594 1.00 0.00 C ATOM 218 C ARG A 17 16.169 15.910 16.944 1.00 0.00 C ATOM 219 O ARG A 17 16.071 14.716 16.672 1.00 0.00 O ATOM 220 CB ARG A 17 17.143 17.790 15.547 1.00 0.00 C ATOM 221 CG ARG A 17 18.295 18.773 15.358 1.00 0.00 C ATOM 222 CD ARG A 17 18.058 19.795 14.249 1.00 0.00 C ATOM 223 NE ARG A 17 19.236 20.646 14.078 1.00 0.00 N ATOM 224 CZ ARG A 17 20.413 20.335 13.518 1.00 0.00 C ATOM 225 NH1 ARG A 17 20.613 19.149 12.926 1.00 0.00 N1+ ATOM 226 NH2 ARG A 17 21.434 21.197 13.613 1.00 0.00 N ATOM 0 H ARG A 17 18.244 15.271 15.360 1.00 0.00 H new ATOM 0 HA ARG A 17 17.708 17.205 17.521 1.00 0.00 H new ATOM 0 HB2 ARG A 17 16.929 17.309 14.593 1.00 0.00 H new ATOM 0 HB3 ARG A 17 16.249 18.344 15.833 1.00 0.00 H new ATOM 0 HG2 ARG A 17 18.467 19.302 16.296 1.00 0.00 H new ATOM 0 HG3 ARG A 17 19.204 18.214 15.136 1.00 0.00 H new ATOM 0 HD2 ARG A 17 17.834 19.281 13.314 1.00 0.00 H new ATOM 0 HD3 ARG A 17 17.190 20.409 14.491 1.00 0.00 H new ATOM 0 HE ARG A 17 19.150 21.599 14.431 1.00 0.00 H new ATOM 0 HH11 ARG A 17 19.861 18.461 12.895 1.00 0.00 H new ATOM 0 HH12 ARG A 17 21.518 18.935 12.506 1.00 0.00 H new ATOM 0 HH21 ARG A 17 21.311 22.080 14.108 1.00 0.00 H new ATOM 0 HH22 ARG A 17 22.334 20.970 13.190 1.00 0.00 H new ATOM 240 N TYR A 18 15.174 16.574 17.538 1.00 0.00 N ATOM 241 CA TYR A 18 13.916 15.942 17.880 1.00 0.00 C ATOM 242 C TYR A 18 12.714 16.871 17.979 1.00 0.00 C ATOM 243 O TYR A 18 11.625 16.419 18.327 1.00 0.00 O ATOM 244 CB TYR A 18 14.068 15.118 19.156 1.00 0.00 C ATOM 245 CG TYR A 18 13.908 15.847 20.469 1.00 0.00 C ATOM 246 CD1 TYR A 18 12.913 15.477 21.382 1.00 0.00 C ATOM 247 CD2 TYR A 18 14.795 16.875 20.810 1.00 0.00 C ATOM 248 CE1 TYR A 18 12.794 16.103 22.628 1.00 0.00 C ATOM 249 CE2 TYR A 18 14.686 17.538 22.038 1.00 0.00 C ATOM 250 CZ TYR A 18 13.659 17.174 22.932 1.00 0.00 C ATOM 251 OH TYR A 18 13.506 17.838 24.113 1.00 0.00 O ATOM 0 H TYR A 18 15.226 17.561 17.791 1.00 0.00 H new ATOM 0 HA TYR A 18 13.689 15.296 17.032 1.00 0.00 H new ATOM 0 HB2 TYR A 18 13.337 14.310 19.126 1.00 0.00 H new ATOM 0 HB3 TYR A 18 15.055 14.655 19.144 1.00 0.00 H new ATOM 0 HD1 TYR A 18 12.221 14.690 21.119 1.00 0.00 H new ATOM 0 HD2 TYR A 18 15.573 17.160 20.117 1.00 0.00 H new ATOM 0 HE1 TYR A 18 12.054 15.772 23.342 1.00 0.00 H new ATOM 0 HE2 TYR A 18 15.383 18.321 22.298 1.00 0.00 H new ATOM 0 HH TYR A 18 14.177 18.549 24.178 1.00 0.00 H new ATOM 261 N GLY A 19 12.838 18.161 17.659 1.00 0.00 N ATOM 262 CA GLY A 19 11.756 19.125 17.630 1.00 0.00 C ATOM 263 C GLY A 19 10.714 18.811 16.566 1.00 0.00 C ATOM 264 O GLY A 19 9.608 18.384 16.964 1.00 0.00 O ATOM 265 OXT GLY A 19 10.973 19.054 15.368 1.00 0.00 O ATOM 0 H GLY A 19 13.736 18.571 17.404 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.274 19.152 18.607 1.00 0.00 H new ATOM 0 HA3 GLY A 19 12.166 20.119 17.449 1.00 0.00 H new