USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 131 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 Single : A 1 TYR N :NH3+ -139:sc= 0.0208 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0684) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl -134:sc= -8.26! (180deg=-17.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -9.867 -5.653 -0.247 1.00 3.00 N ATOM 2 CA TYR A 1 -8.459 -5.274 -0.254 1.00 34.33 C ATOM 3 C TYR A 1 -7.875 -5.320 1.155 1.00 15.04 C ATOM 4 O TYR A 1 -8.609 -5.370 2.142 1.00 35.12 O ATOM 5 CB TYR A 1 -8.289 -3.873 -0.842 1.00 14.45 C ATOM 6 CG TYR A 1 -8.028 -2.806 0.197 1.00 35.51 C ATOM 7 CD1 TYR A 1 -6.756 -2.624 0.728 1.00 22.45 C ATOM 8 CD2 TYR A 1 -9.052 -1.983 0.649 1.00 71.45 C ATOM 9 CE1 TYR A 1 -6.513 -1.652 1.679 1.00 3.30 C ATOM 10 CE2 TYR A 1 -8.816 -1.008 1.599 1.00 21.15 C ATOM 11 CZ TYR A 1 -7.546 -0.846 2.111 1.00 1.13 C ATOM 12 OH TYR A 1 -7.309 0.124 3.057 1.00 64.42 O ATOM 0 H1 TYR A 1 -10.067 -6.261 -1.067 1.00 3.00 H new ATOM 0 H2 TYR A 1 -10.083 -6.170 0.629 1.00 3.00 H new ATOM 0 H3 TYR A 1 -10.457 -4.798 -0.298 1.00 3.00 H new ATOM 0 HA TYR A 1 -7.920 -5.990 -0.875 1.00 34.33 H new ATOM 0 HB2 TYR A 1 -7.463 -3.885 -1.553 1.00 14.45 H new ATOM 0 HB3 TYR A 1 -9.188 -3.612 -1.401 1.00 14.45 H new ATOM 0 HD1 TYR A 1 -5.945 -3.253 0.392 1.00 22.45 H new ATOM 0 HD2 TYR A 1 -10.048 -2.107 0.251 1.00 71.45 H new ATOM 0 HE1 TYR A 1 -5.519 -1.524 2.082 1.00 3.30 H new ATOM 0 HE2 TYR A 1 -9.623 -0.376 1.939 1.00 21.15 H new ATOM 0 HH TYR A 1 -8.142 0.603 3.250 1.00 64.42 H new ATOM 22 N VAL A 2 -6.549 -5.303 1.239 1.00 10.04 N ATOM 23 CA VAL A 2 -5.865 -5.340 2.526 1.00 73.55 C ATOM 24 C VAL A 2 -6.238 -4.137 3.383 1.00 42.20 C ATOM 25 O VAL A 2 -7.356 -3.626 3.301 1.00 23.44 O ATOM 26 CB VAL A 2 -4.335 -5.375 2.347 1.00 22.42 C ATOM 27 CG1 VAL A 2 -3.801 -3.983 2.048 1.00 25.45 C ATOM 28 CG2 VAL A 2 -3.667 -5.957 3.585 1.00 4.51 C ATOM 0 H VAL A 2 -5.927 -5.264 0.432 1.00 10.04 H new ATOM 0 HA VAL A 2 -6.186 -6.252 3.028 1.00 73.55 H new ATOM 0 HB VAL A 2 -4.100 -6.018 1.499 1.00 22.42 H new ATOM 0 HG11 VAL A 2 -2.719 -4.027 1.925 1.00 25.45 H new ATOM 0 HG12 VAL A 2 -4.256 -3.608 1.131 1.00 25.45 H new ATOM 0 HG13 VAL A 2 -4.045 -3.315 2.874 1.00 25.45 H new ATOM 0 HG21 VAL A 2 -2.587 -5.974 3.441 1.00 4.51 H new ATOM 0 HG22 VAL A 2 -3.908 -5.342 4.452 1.00 4.51 H new ATOM 0 HG23 VAL A 2 -4.027 -6.972 3.750 1.00 4.51 H new ATOM 38 N LEU A 3 -5.296 -3.687 4.205 1.00 55.33 N ATOM 39 CA LEU A 3 -5.525 -2.541 5.078 1.00 11.34 C ATOM 40 C LEU A 3 -4.437 -1.489 4.892 1.00 22.01 C ATOM 41 O LEU A 3 -4.657 -0.304 5.142 1.00 13.55 O ATOM 42 CB LEU A 3 -5.573 -2.990 6.539 1.00 25.32 C ATOM 43 CG LEU A 3 -4.242 -3.428 7.151 1.00 72.13 C ATOM 44 CD1 LEU A 3 -3.611 -4.535 6.318 1.00 4.15 C ATOM 45 CD2 LEU A 3 -3.295 -2.243 7.272 1.00 74.11 C ATOM 0 H LEU A 3 -4.366 -4.099 4.285 1.00 55.33 H new ATOM 0 HA LEU A 3 -6.483 -2.096 4.810 1.00 11.34 H new ATOM 0 HB2 LEU A 3 -5.973 -2.171 7.137 1.00 25.32 H new ATOM 0 HB3 LEU A 3 -6.277 -3.818 6.621 1.00 25.32 H new ATOM 0 HG LEU A 3 -4.434 -3.817 8.151 1.00 72.13 H new ATOM 0 HD11 LEU A 3 -2.665 -4.835 6.768 1.00 4.15 H new ATOM 0 HD12 LEU A 3 -4.283 -5.392 6.283 1.00 4.15 H new ATOM 0 HD13 LEU A 3 -3.433 -4.172 5.306 1.00 4.15 H new ATOM 0 HD21 LEU A 3 -2.353 -2.573 7.709 1.00 74.11 H new ATOM 0 HD22 LEU A 3 -3.109 -1.824 6.283 1.00 74.11 H new ATOM 0 HD23 LEU A 3 -3.744 -1.482 7.910 1.00 74.11 H new ATOM 57 N TRP A 4 -3.264 -1.930 4.452 1.00 25.22 N ATOM 58 CA TRP A 4 -2.142 -1.024 4.232 1.00 73.04 C ATOM 59 C TRP A 4 -1.718 -1.031 2.767 1.00 3.34 C ATOM 60 O TRP A 4 -0.536 -0.892 2.452 1.00 12.33 O ATOM 61 CB TRP A 4 -0.960 -1.419 5.119 1.00 22.03 C ATOM 62 CG TRP A 4 -0.848 -2.897 5.337 1.00 73.30 C ATOM 63 CD1 TRP A 4 -0.753 -3.545 6.537 1.00 43.44 C ATOM 64 CD2 TRP A 4 -0.819 -3.913 4.328 1.00 64.23 C ATOM 65 NE1 TRP A 4 -0.665 -4.901 6.334 1.00 3.52 N ATOM 66 CE2 TRP A 4 -0.705 -5.153 4.988 1.00 44.10 C ATOM 67 CE3 TRP A 4 -0.880 -3.896 2.932 1.00 23.22 C ATOM 68 CZ2 TRP A 4 -0.649 -6.360 4.297 1.00 63.21 C ATOM 69 CZ3 TRP A 4 -0.824 -5.095 2.249 1.00 41.03 C ATOM 70 CH2 TRP A 4 -0.711 -6.314 2.931 1.00 43.23 C ATOM 0 H TRP A 4 -3.065 -2.908 4.241 1.00 25.22 H new ATOM 0 HA TRP A 4 -2.463 -0.016 4.494 1.00 73.04 H new ATOM 0 HB2 TRP A 4 -0.038 -1.055 4.666 1.00 22.03 H new ATOM 0 HB3 TRP A 4 -1.058 -0.923 6.085 1.00 22.03 H new ATOM 0 HD1 TRP A 4 -0.748 -3.062 7.503 1.00 43.44 H new ATOM 0 HE1 TRP A 4 -0.583 -5.606 7.067 1.00 3.52 H new ATOM 0 HE3 TRP A 4 -0.969 -2.962 2.397 1.00 23.22 H new ATOM 0 HZ2 TRP A 4 -0.560 -7.300 4.821 1.00 63.21 H new ATOM 0 HZ3 TRP A 4 -0.868 -5.093 1.170 1.00 41.03 H new ATOM 0 HH2 TRP A 4 -0.672 -7.235 2.368 1.00 43.23 H new ATOM 81 N LYS A 5 -2.690 -1.191 1.875 1.00 75.34 N ATOM 82 CA LYS A 5 -2.418 -1.214 0.443 1.00 11.01 C ATOM 83 C LYS A 5 -2.169 0.195 -0.085 1.00 53.41 C ATOM 84 O LYS A 5 -1.604 0.372 -1.164 1.00 41.25 O ATOM 85 CB LYS A 5 -3.588 -1.853 -0.309 1.00 5.25 C ATOM 86 CG LYS A 5 -3.176 -3.004 -1.211 1.00 22.41 C ATOM 87 CD LYS A 5 -3.245 -2.615 -2.677 1.00 12.41 C ATOM 88 CE LYS A 5 -2.811 -3.761 -3.579 1.00 21.01 C ATOM 89 NZ LYS A 5 -1.355 -4.044 -3.453 1.00 71.11 N ATOM 0 H LYS A 5 -3.674 -1.307 2.119 1.00 75.34 H new ATOM 0 HA LYS A 5 -1.520 -1.809 0.278 1.00 11.01 H new ATOM 0 HB2 LYS A 5 -4.320 -2.213 0.414 1.00 5.25 H new ATOM 0 HB3 LYS A 5 -4.082 -1.090 -0.910 1.00 5.25 H new ATOM 0 HG2 LYS A 5 -2.161 -3.316 -0.964 1.00 22.41 H new ATOM 0 HG3 LYS A 5 -3.826 -3.860 -1.030 1.00 22.41 H new ATOM 0 HD2 LYS A 5 -4.263 -2.318 -2.928 1.00 12.41 H new ATOM 0 HD3 LYS A 5 -2.608 -1.749 -2.855 1.00 12.41 H new ATOM 0 HE2 LYS A 5 -3.378 -4.657 -3.327 1.00 21.01 H new ATOM 0 HE3 LYS A 5 -3.045 -3.517 -4.615 1.00 21.01 H new ATOM 0 HZ1 LYS A 5 -1.065 -4.709 -4.198 1.00 71.11 H new ATOM 0 HZ2 LYS A 5 -0.819 -3.158 -3.552 1.00 71.11 H new ATOM 0 HZ3 LYS A 5 -1.162 -4.463 -2.521 1.00 71.11 H new ATOM 103 N ARG A 6 -2.593 1.194 0.682 1.00 71.44 N ATOM 104 CA ARG A 6 -2.415 2.587 0.290 1.00 62.33 C ATOM 105 C ARG A 6 -1.000 2.829 -0.227 1.00 52.51 C ATOM 106 O ARG A 6 -0.788 3.001 -1.427 1.00 40.33 O ATOM 107 CB ARG A 6 -2.703 3.512 1.474 1.00 73.14 C ATOM 108 CG ARG A 6 -2.164 4.921 1.290 1.00 44.13 C ATOM 109 CD ARG A 6 -2.542 5.489 -0.069 1.00 20.44 C ATOM 110 NE ARG A 6 -3.004 6.872 0.025 1.00 73.31 N ATOM 111 CZ ARG A 6 -3.083 7.692 -1.017 1.00 44.22 C ATOM 112 NH1 ARG A 6 -2.733 7.272 -2.225 1.00 64.55 N ATOM 113 NH2 ARG A 6 -3.513 8.936 -0.852 1.00 5.14 N ATOM 0 H ARG A 6 -3.062 1.065 1.578 1.00 71.44 H new ATOM 0 HA ARG A 6 -3.119 2.806 -0.513 1.00 62.33 H new ATOM 0 HB2 ARG A 6 -3.780 3.562 1.632 1.00 73.14 H new ATOM 0 HB3 ARG A 6 -2.268 3.080 2.376 1.00 73.14 H new ATOM 0 HG2 ARG A 6 -2.554 5.567 2.077 1.00 44.13 H new ATOM 0 HG3 ARG A 6 -1.079 4.913 1.393 1.00 44.13 H new ATOM 0 HD2 ARG A 6 -1.681 5.439 -0.735 1.00 20.44 H new ATOM 0 HD3 ARG A 6 -3.325 4.875 -0.514 1.00 20.44 H new ATOM 0 HE ARG A 6 -3.281 7.227 0.940 1.00 73.31 H new ATOM 0 HH11 ARG A 6 -2.402 6.316 -2.357 1.00 64.55 H new ATOM 0 HH12 ARG A 6 -2.795 7.905 -3.023 1.00 64.55 H new ATOM 0 HH21 ARG A 6 -3.783 9.263 0.075 1.00 5.14 H new ATOM 0 HH22 ARG A 6 -3.573 9.565 -1.653 1.00 5.14 H new ATOM 127 N LYS A 7 -0.036 2.843 0.687 1.00 4.42 N ATOM 128 CA LYS A 7 1.359 3.064 0.324 1.00 22.43 C ATOM 129 C LYS A 7 2.294 2.385 1.320 1.00 45.31 C ATOM 130 O LYS A 7 3.393 1.960 0.964 1.00 1.52 O ATOM 131 CB LYS A 7 1.661 4.563 0.265 1.00 62.22 C ATOM 132 CG LYS A 7 2.905 4.902 -0.538 1.00 2.13 C ATOM 133 CD LYS A 7 3.193 6.394 -0.516 1.00 61.45 C ATOM 134 CE LYS A 7 3.866 6.813 0.782 1.00 65.22 C ATOM 135 NZ LYS A 7 3.902 8.293 0.937 1.00 11.53 N ATOM 0 H LYS A 7 -0.195 2.704 1.685 1.00 4.42 H new ATOM 0 HA LYS A 7 1.526 2.627 -0.661 1.00 22.43 H new ATOM 0 HB2 LYS A 7 0.806 5.080 -0.170 1.00 62.22 H new ATOM 0 HB3 LYS A 7 1.780 4.941 1.280 1.00 62.22 H new ATOM 0 HG2 LYS A 7 3.759 4.360 -0.133 1.00 2.13 H new ATOM 0 HG3 LYS A 7 2.776 4.571 -1.568 1.00 2.13 H new ATOM 0 HD2 LYS A 7 3.833 6.655 -1.359 1.00 61.45 H new ATOM 0 HD3 LYS A 7 2.262 6.947 -0.639 1.00 61.45 H new ATOM 0 HE2 LYS A 7 3.334 6.373 1.625 1.00 65.22 H new ATOM 0 HE3 LYS A 7 4.883 6.421 0.807 1.00 65.22 H new ATOM 0 HZ1 LYS A 7 4.368 8.537 1.834 1.00 11.53 H new ATOM 0 HZ2 LYS A 7 4.432 8.712 0.146 1.00 11.53 H new ATOM 0 HZ3 LYS A 7 2.931 8.666 0.939 1.00 11.53 H new ATOM 149 N ARG A 8 1.850 2.287 2.569 1.00 74.21 N ATOM 150 CA ARG A 8 2.648 1.659 3.616 1.00 12.41 C ATOM 151 C ARG A 8 3.290 0.370 3.111 1.00 34.22 C ATOM 152 O ARG A 8 4.383 0.001 3.539 1.00 14.20 O ATOM 153 CB ARG A 8 1.779 1.364 4.840 1.00 41.52 C ATOM 154 CG ARG A 8 1.997 2.333 5.990 1.00 4.21 C ATOM 155 CD ARG A 8 1.496 3.728 5.646 1.00 11.10 C ATOM 156 NE ARG A 8 0.625 4.268 6.686 1.00 14.34 N ATOM 157 CZ ARG A 8 0.010 5.443 6.593 1.00 72.13 C ATOM 158 NH1 ARG A 8 0.171 6.195 5.514 1.00 15.21 N ATOM 159 NH2 ARG A 8 -0.767 5.866 7.582 1.00 54.44 N ATOM 0 H ARG A 8 0.943 2.634 2.881 1.00 74.21 H new ATOM 0 HA ARG A 8 3.440 2.352 3.900 1.00 12.41 H new ATOM 0 HB2 ARG A 8 0.730 1.393 4.546 1.00 41.52 H new ATOM 0 HB3 ARG A 8 1.985 0.351 5.186 1.00 41.52 H new ATOM 0 HG2 ARG A 8 1.480 1.968 6.878 1.00 4.21 H new ATOM 0 HG3 ARG A 8 3.058 2.376 6.234 1.00 4.21 H new ATOM 0 HD2 ARG A 8 2.347 4.394 5.504 1.00 11.10 H new ATOM 0 HD3 ARG A 8 0.955 3.696 4.700 1.00 11.10 H new ATOM 0 HE ARG A 8 0.480 3.714 7.530 1.00 14.34 H new ATOM 0 HH11 ARG A 8 0.768 5.873 4.752 1.00 15.21 H new ATOM 0 HH12 ARG A 8 -0.302 7.096 5.445 1.00 15.21 H new ATOM 0 HH21 ARG A 8 -0.893 5.290 8.414 1.00 54.44 H new ATOM 0 HH22 ARG A 8 -1.239 6.768 7.510 1.00 54.44 H new ATOM 173 N MET A 9 2.601 -0.310 2.201 1.00 33.43 N ATOM 174 CA MET A 9 3.105 -1.558 1.638 1.00 32.20 C ATOM 175 C MET A 9 3.013 -1.544 0.116 1.00 11.41 C ATOM 176 O MET A 9 2.742 -2.570 -0.509 1.00 22.52 O ATOM 177 CB MET A 9 2.321 -2.748 2.197 1.00 42.01 C ATOM 178 CG MET A 9 2.960 -3.373 3.427 1.00 13.34 C ATOM 179 SD MET A 9 2.400 -5.062 3.717 1.00 42.03 S ATOM 180 CE MET A 9 3.001 -5.877 2.240 1.00 40.54 C ATOM 0 H MET A 9 1.693 -0.019 1.838 1.00 33.43 H new ATOM 0 HA MET A 9 4.153 -1.658 1.920 1.00 32.20 H new ATOM 0 HB2 MET A 9 1.312 -2.422 2.448 1.00 42.01 H new ATOM 0 HB3 MET A 9 2.227 -3.508 1.421 1.00 42.01 H new ATOM 0 HG2 MET A 9 4.044 -3.368 3.311 1.00 13.34 H new ATOM 0 HG3 MET A 9 2.731 -2.763 4.301 1.00 13.34 H new ATOM 0 HE1 MET A 9 2.214 -6.509 1.827 1.00 40.54 H new ATOM 0 HE2 MET A 9 3.289 -5.128 1.503 1.00 40.54 H new ATOM 0 HE3 MET A 9 3.866 -6.491 2.490 1.00 40.54 H new ATOM 190 N ILE A 10 3.241 -0.376 -0.476 1.00 25.43 N ATOM 191 CA ILE A 10 3.184 -0.230 -1.925 1.00 3.34 C ATOM 192 C ILE A 10 3.465 -1.556 -2.622 1.00 13.12 C ATOM 193 O ILE A 10 2.613 -2.086 -3.337 1.00 45.53 O ATOM 194 CB ILE A 10 4.192 0.823 -2.424 1.00 32.31 C ATOM 195 CG1 ILE A 10 3.611 2.230 -2.269 1.00 2.11 C ATOM 196 CG2 ILE A 10 4.563 0.555 -3.874 1.00 74.15 C ATOM 197 CD1 ILE A 10 2.368 2.466 -3.098 1.00 61.54 C ATOM 0 H ILE A 10 3.467 0.483 0.026 1.00 25.43 H new ATOM 0 HA ILE A 10 2.174 0.100 -2.170 1.00 3.34 H new ATOM 0 HB ILE A 10 5.096 0.754 -1.819 1.00 32.31 H new ATOM 0 HG12 ILE A 10 3.376 2.403 -1.219 1.00 2.11 H new ATOM 0 HG13 ILE A 10 4.370 2.960 -2.550 1.00 2.11 H new ATOM 0 HG21 ILE A 10 5.276 1.307 -4.212 1.00 74.15 H new ATOM 0 HG22 ILE A 10 5.013 -0.434 -3.958 1.00 74.15 H new ATOM 0 HG23 ILE A 10 3.667 0.600 -4.493 1.00 74.15 H new ATOM 0 HD11 ILE A 10 2.012 3.484 -2.938 1.00 61.54 H new ATOM 0 HD12 ILE A 10 2.602 2.325 -4.153 1.00 61.54 H new ATOM 0 HD13 ILE A 10 1.593 1.759 -2.801 1.00 61.54 H new ATOM 209 N PHE A 11 4.662 -2.089 -2.408 1.00 61.45 N ATOM 210 CA PHE A 11 5.055 -3.356 -3.015 1.00 51.45 C ATOM 211 C PHE A 11 3.927 -4.378 -2.921 1.00 32.34 C ATOM 212 O PHE A 11 3.522 -4.966 -3.925 1.00 5.31 O ATOM 213 CB PHE A 11 6.312 -3.903 -2.336 1.00 75.40 C ATOM 214 CG PHE A 11 6.139 -4.150 -0.865 1.00 65.51 C ATOM 215 CD1 PHE A 11 6.041 -3.089 0.021 1.00 22.44 C ATOM 216 CD2 PHE A 11 6.074 -5.441 -0.367 1.00 52.11 C ATOM 217 CE1 PHE A 11 5.882 -3.313 1.376 1.00 61.44 C ATOM 218 CE2 PHE A 11 5.916 -5.672 0.986 1.00 42.30 C ATOM 219 CZ PHE A 11 5.818 -4.606 1.859 1.00 73.10 C ATOM 0 H PHE A 11 5.378 -1.664 -1.819 1.00 61.45 H new ATOM 0 HA PHE A 11 5.269 -3.174 -4.068 1.00 51.45 H new ATOM 0 HB2 PHE A 11 6.601 -4.835 -2.821 1.00 75.40 H new ATOM 0 HB3 PHE A 11 7.131 -3.199 -2.484 1.00 75.40 H new ATOM 0 HD1 PHE A 11 6.089 -2.076 -0.351 1.00 22.44 H new ATOM 0 HD2 PHE A 11 6.148 -6.278 -1.045 1.00 52.11 H new ATOM 0 HE1 PHE A 11 5.808 -2.478 2.057 1.00 61.44 H new ATOM 0 HE2 PHE A 11 5.869 -6.684 1.360 1.00 42.30 H new ATOM 0 HZ PHE A 11 5.692 -4.783 2.917 1.00 73.10 H new ATOM 229 N ILE A 12 3.423 -4.584 -1.709 1.00 33.22 N ATOM 230 CA ILE A 12 2.340 -5.535 -1.483 1.00 44.44 C ATOM 231 C ILE A 12 1.500 -5.133 -0.276 1.00 10.01 C ATOM 232 O ILE A 12 0.697 -4.202 -0.346 1.00 65.23 O ATOM 233 CB ILE A 12 2.879 -6.961 -1.269 1.00 62.14 C ATOM 234 CG1 ILE A 12 3.355 -7.555 -2.596 1.00 15.42 C ATOM 235 CG2 ILE A 12 1.810 -7.842 -0.640 1.00 3.32 C ATOM 236 CD1 ILE A 12 4.821 -7.313 -2.876 1.00 40.30 C ATOM 0 H ILE A 12 3.747 -4.106 -0.868 1.00 33.22 H new ATOM 0 HA ILE A 12 1.716 -5.523 -2.377 1.00 44.44 H new ATOM 0 HB ILE A 12 3.730 -6.914 -0.589 1.00 62.14 H new ATOM 0 HG12 ILE A 12 3.167 -8.629 -2.592 1.00 15.42 H new ATOM 0 HG13 ILE A 12 2.764 -7.131 -3.407 1.00 15.42 H new ATOM 0 HG21 ILE A 12 2.206 -8.847 -0.495 1.00 3.32 H new ATOM 0 HG22 ILE A 12 1.516 -7.425 0.323 1.00 3.32 H new ATOM 0 HG23 ILE A 12 0.941 -7.886 -1.297 1.00 3.32 H new ATOM 0 HD11 ILE A 12 5.088 -7.762 -3.833 1.00 40.30 H new ATOM 0 HD12 ILE A 12 5.012 -6.241 -2.913 1.00 40.30 H new ATOM 0 HD13 ILE A 12 5.421 -7.762 -2.085 1.00 40.30 H new TER 248 ILE A 12