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+ -140:sc= 0.0298 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0453) USER MOD Single : A 9 MET CE :methyl -135:sc= -8.04! (180deg=-17.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -10.007 -5.599 -0.052 1.00 3.00 N ATOM 2 CA TYR A 1 -8.589 -5.259 -0.086 1.00 34.33 C ATOM 3 C TYR A 1 -7.991 -5.272 1.317 1.00 24.24 C ATOM 4 O TYR A 1 -8.715 -5.269 2.313 1.00 20.11 O ATOM 5 CB TYR A 1 -8.390 -3.883 -0.724 1.00 53.33 C ATOM 6 CG TYR A 1 -8.087 -2.791 0.276 1.00 54.21 C ATOM 7 CD1 TYR A 1 -6.806 -2.624 0.786 1.00 50.44 C ATOM 8 CD2 TYR A 1 -9.082 -1.923 0.710 1.00 70.31 C ATOM 9 CE1 TYR A 1 -6.524 -1.627 1.700 1.00 11.34 C ATOM 10 CE2 TYR A 1 -8.810 -0.923 1.622 1.00 0.32 C ATOM 11 CZ TYR A 1 -7.530 -0.779 2.115 1.00 23.01 C ATOM 12 OH TYR A 1 -7.253 0.215 3.025 1.00 11.50 O ATOM 0 H1 TYR A 1 -10.236 -6.216 -0.858 1.00 3.00 H new ATOM 0 H2 TYR A 1 -10.224 -6.095 0.836 1.00 3.00 H new ATOM 0 H3 TYR A 1 -10.574 -4.729 -0.110 1.00 3.00 H new ATOM 0 HA TYR A 1 -8.075 -6.010 -0.686 1.00 34.33 H new ATOM 0 HB2 TYR A 1 -7.575 -3.940 -1.445 1.00 53.33 H new ATOM 0 HB3 TYR A 1 -9.289 -3.616 -1.280 1.00 53.33 H new ATOM 0 HD1 TYR A 1 -6.016 -3.285 0.462 1.00 50.44 H new ATOM 0 HD2 TYR A 1 -10.086 -2.033 0.327 1.00 70.31 H new ATOM 0 HE1 TYR A 1 -5.522 -1.512 2.087 1.00 11.34 H new ATOM 0 HE2 TYR A 1 -9.595 -0.257 1.948 1.00 0.32 H new ATOM 0 HH TYR A 1 -8.069 0.725 3.211 1.00 11.50 H new ATOM 22 N VAL A 2 -6.664 -5.290 1.387 1.00 54.34 N ATOM 23 CA VAL A 2 -5.966 -5.301 2.667 1.00 23.35 C ATOM 24 C VAL A 2 -6.297 -4.060 3.486 1.00 54.44 C ATOM 25 O VAL A 2 -7.402 -3.521 3.400 1.00 21.33 O ATOM 26 CB VAL A 2 -4.440 -5.384 2.474 1.00 11.31 C ATOM 27 CG1 VAL A 2 -3.872 -4.018 2.120 1.00 74.20 C ATOM 28 CG2 VAL A 2 -3.774 -5.940 3.723 1.00 12.55 C ATOM 0 H VAL A 2 -6.051 -5.297 0.572 1.00 54.34 H new ATOM 0 HA VAL A 2 -6.306 -6.187 3.204 1.00 23.35 H new ATOM 0 HB VAL A 2 -4.232 -6.063 1.647 1.00 11.31 H new ATOM 0 HG11 VAL A 2 -2.793 -4.096 1.987 1.00 74.20 H new ATOM 0 HG12 VAL A 2 -4.327 -3.664 1.195 1.00 74.20 H new ATOM 0 HG13 VAL A 2 -4.089 -3.314 2.924 1.00 74.20 H new ATOM 0 HG21 VAL A 2 -2.696 -5.992 3.568 1.00 12.55 H new ATOM 0 HG22 VAL A 2 -3.988 -5.289 4.570 1.00 12.55 H new ATOM 0 HG23 VAL A 2 -4.159 -6.939 3.927 1.00 12.55 H new ATOM 38 N LEU A 3 -5.334 -3.607 4.280 1.00 41.11 N ATOM 39 CA LEU A 3 -5.521 -2.426 5.116 1.00 12.13 C ATOM 40 C LEU A 3 -4.407 -1.411 4.883 1.00 74.11 C ATOM 41 O LEU A 3 -4.593 -0.212 5.093 1.00 42.10 O ATOM 42 CB LEU A 3 -5.565 -2.823 6.592 1.00 41.34 C ATOM 43 CG LEU A 3 -4.238 -3.274 7.205 1.00 62.12 C ATOM 44 CD1 LEU A 3 -3.646 -4.424 6.406 1.00 62.21 C ATOM 45 CD2 LEU A 3 -3.260 -2.111 7.274 1.00 63.44 C ATOM 0 H LEU A 3 -4.414 -4.040 4.363 1.00 41.11 H new ATOM 0 HA LEU A 3 -6.470 -1.965 4.842 1.00 12.13 H new ATOM 0 HB2 LEU A 3 -5.937 -1.974 7.165 1.00 41.34 H new ATOM 0 HB3 LEU A 3 -6.289 -3.629 6.710 1.00 41.34 H new ATOM 0 HG LEU A 3 -4.428 -3.623 8.220 1.00 62.12 H new ATOM 0 HD11 LEU A 3 -2.702 -4.732 6.856 1.00 62.21 H new ATOM 0 HD12 LEU A 3 -4.340 -5.264 6.408 1.00 62.21 H new ATOM 0 HD13 LEU A 3 -3.470 -4.101 5.380 1.00 62.21 H new ATOM 0 HD21 LEU A 3 -2.322 -2.450 7.713 1.00 63.44 H new ATOM 0 HD22 LEU A 3 -3.075 -1.731 6.269 1.00 63.44 H new ATOM 0 HD23 LEU A 3 -3.682 -1.317 7.890 1.00 63.44 H new ATOM 57 N TRP A 4 -3.253 -1.898 4.444 1.00 2.21 N ATOM 58 CA TRP A 4 -2.109 -1.032 4.179 1.00 2.11 C ATOM 59 C TRP A 4 -1.700 -1.103 2.712 1.00 10.52 C ATOM 60 O TRP A 4 -0.519 -1.005 2.381 1.00 64.02 O ATOM 61 CB TRP A 4 -0.929 -1.426 5.070 1.00 72.32 C ATOM 62 CG TRP A 4 -0.852 -2.898 5.338 1.00 1.00 C ATOM 63 CD1 TRP A 4 -0.756 -3.506 6.557 1.00 50.54 C ATOM 64 CD2 TRP A 4 -0.863 -3.948 4.364 1.00 45.20 C ATOM 65 NE1 TRP A 4 -0.706 -4.869 6.401 1.00 11.03 N ATOM 66 CE2 TRP A 4 -0.771 -5.167 5.066 1.00 52.14 C ATOM 67 CE3 TRP A 4 -0.944 -3.978 2.970 1.00 63.33 C ATOM 68 CZ2 TRP A 4 -0.757 -6.399 4.417 1.00 43.34 C ATOM 69 CZ3 TRP A 4 -0.928 -5.201 2.328 1.00 72.30 C ATOM 70 CH2 TRP A 4 -0.836 -6.398 3.051 1.00 21.31 C ATOM 0 H TRP A 4 -3.084 -2.888 4.264 1.00 2.21 H new ATOM 0 HA TRP A 4 -2.401 -0.007 4.406 1.00 2.11 H new ATOM 0 HB2 TRP A 4 -0.002 -1.101 4.597 1.00 72.32 H new ATOM 0 HB3 TRP A 4 -1.006 -0.895 6.019 1.00 72.32 H new ATOM 0 HD1 TRP A 4 -0.724 -2.990 7.505 1.00 50.54 H new ATOM 0 HE1 TRP A 4 -0.632 -5.550 7.157 1.00 11.03 H new ATOM 0 HE3 TRP A 4 -1.018 -3.061 2.404 1.00 63.33 H new ATOM 0 HZ2 TRP A 4 -0.686 -7.323 4.972 1.00 43.34 H new ATOM 0 HZ3 TRP A 4 -0.987 -5.235 1.250 1.00 72.30 H new ATOM 0 HH2 TRP A 4 -0.827 -7.338 2.520 1.00 21.31 H new ATOM 81 N LYS A 5 -2.685 -1.274 1.836 1.00 2.42 N ATOM 82 CA LYS A 5 -2.428 -1.357 0.403 1.00 54.42 C ATOM 83 C LYS A 5 -2.139 0.024 -0.178 1.00 63.42 C ATOM 84 O LYS A 5 -1.536 0.144 -1.244 1.00 55.01 O ATOM 85 CB LYS A 5 -3.626 -1.982 -0.314 1.00 21.43 C ATOM 86 CG LYS A 5 -3.260 -3.177 -1.179 1.00 42.42 C ATOM 87 CD LYS A 5 -4.478 -4.026 -1.500 1.00 24.51 C ATOM 88 CE LYS A 5 -4.356 -4.681 -2.868 1.00 3.11 C ATOM 89 NZ LYS A 5 -5.596 -5.413 -3.245 1.00 23.43 N ATOM 0 H LYS A 5 -3.668 -1.358 2.094 1.00 2.42 H new ATOM 0 HA LYS A 5 -1.551 -1.987 0.251 1.00 54.42 H new ATOM 0 HB2 LYS A 5 -4.362 -2.293 0.428 1.00 21.43 H new ATOM 0 HB3 LYS A 5 -4.102 -1.225 -0.937 1.00 21.43 H new ATOM 0 HG2 LYS A 5 -2.803 -2.830 -2.106 1.00 42.42 H new ATOM 0 HG3 LYS A 5 -2.516 -3.786 -0.665 1.00 42.42 H new ATOM 0 HD2 LYS A 5 -4.598 -4.795 -0.737 1.00 24.51 H new ATOM 0 HD3 LYS A 5 -5.373 -3.405 -1.471 1.00 24.51 H new ATOM 0 HE2 LYS A 5 -4.142 -3.919 -3.618 1.00 3.11 H new ATOM 0 HE3 LYS A 5 -3.513 -5.372 -2.866 1.00 3.11 H new ATOM 0 HZ1 LYS A 5 -5.473 -5.845 -4.183 1.00 23.43 H new ATOM 0 HZ2 LYS A 5 -5.787 -6.157 -2.544 1.00 23.43 H new ATOM 0 HZ3 LYS A 5 -6.396 -4.749 -3.272 1.00 23.43 H new ATOM 103 N ARG A 6 -2.570 1.062 0.531 1.00 11.12 N ATOM 104 CA ARG A 6 -2.358 2.434 0.085 1.00 44.02 C ATOM 105 C ARG A 6 -0.905 2.650 -0.329 1.00 51.41 C ATOM 106 O ARG A 6 -0.574 2.621 -1.515 1.00 15.14 O ATOM 107 CB ARG A 6 -2.736 3.418 1.193 1.00 3.11 C ATOM 108 CG ARG A 6 -2.672 2.817 2.588 1.00 44.14 C ATOM 109 CD ARG A 6 -2.689 3.896 3.661 1.00 33.43 C ATOM 110 NE ARG A 6 -1.467 4.696 3.653 1.00 21.23 N ATOM 111 CZ ARG A 6 -1.383 5.913 4.178 1.00 72.24 C ATOM 112 NH1 ARG A 6 -2.444 6.469 4.747 1.00 23.13 N ATOM 113 NH2 ARG A 6 -0.235 6.578 4.132 1.00 13.22 N ATOM 0 H ARG A 6 -3.068 0.979 1.417 1.00 11.12 H new ATOM 0 HA ARG A 6 -2.996 2.612 -0.781 1.00 44.02 H new ATOM 0 HB2 ARG A 6 -2.069 4.279 1.146 1.00 3.11 H new ATOM 0 HB3 ARG A 6 -3.745 3.787 1.011 1.00 3.11 H new ATOM 0 HG2 ARG A 6 -3.516 2.143 2.734 1.00 44.14 H new ATOM 0 HG3 ARG A 6 -1.766 2.219 2.686 1.00 44.14 H new ATOM 0 HD2 ARG A 6 -3.549 4.547 3.507 1.00 33.43 H new ATOM 0 HD3 ARG A 6 -2.812 3.432 4.640 1.00 33.43 H new ATOM 0 HE ARG A 6 -0.633 4.298 3.221 1.00 21.23 H new ATOM 0 HH11 ARG A 6 -3.328 5.962 4.782 1.00 23.13 H new ATOM 0 HH12 ARG A 6 -2.376 7.404 5.149 1.00 23.13 H new ATOM 0 HH21 ARG A 6 0.583 6.154 3.693 1.00 13.22 H new ATOM 0 HH22 ARG A 6 -0.171 7.513 4.535 1.00 13.22 H new ATOM 127 N LYS A 7 -0.041 2.869 0.656 1.00 51.24 N ATOM 128 CA LYS A 7 1.377 3.091 0.396 1.00 32.10 C ATOM 129 C LYS A 7 2.238 2.372 1.430 1.00 53.55 C ATOM 130 O LYS A 7 3.368 1.977 1.143 1.00 25.12 O ATOM 131 CB LYS A 7 1.690 4.589 0.408 1.00 60.31 C ATOM 132 CG LYS A 7 0.778 5.408 -0.489 1.00 22.11 C ATOM 133 CD LYS A 7 -0.131 6.317 0.321 1.00 12.53 C ATOM 134 CE LYS A 7 0.668 7.327 1.130 1.00 33.22 C ATOM 135 NZ LYS A 7 -0.190 8.431 1.643 1.00 14.33 N ATOM 0 H LYS A 7 -0.298 2.898 1.643 1.00 51.24 H new ATOM 0 HA LYS A 7 1.609 2.686 -0.589 1.00 32.10 H new ATOM 0 HB2 LYS A 7 1.610 4.960 1.430 1.00 60.31 H new ATOM 0 HB3 LYS A 7 2.723 4.738 0.095 1.00 60.31 H new ATOM 0 HG2 LYS A 7 1.380 6.008 -1.171 1.00 22.11 H new ATOM 0 HG3 LYS A 7 0.173 4.740 -1.102 1.00 22.11 H new ATOM 0 HD2 LYS A 7 -0.812 6.843 -0.349 1.00 12.53 H new ATOM 0 HD3 LYS A 7 -0.745 5.716 0.992 1.00 12.53 H new ATOM 0 HE2 LYS A 7 1.149 6.822 1.968 1.00 33.22 H new ATOM 0 HE3 LYS A 7 1.462 7.743 0.510 1.00 33.22 H new ATOM 0 HZ1 LYS A 7 0.374 9.052 2.258 1.00 14.33 H new ATOM 0 HZ2 LYS A 7 -0.562 8.982 0.843 1.00 14.33 H new ATOM 0 HZ3 LYS A 7 -0.982 8.032 2.186 1.00 14.33 H new ATOM 149 N ARG A 8 1.698 2.208 2.633 1.00 35.14 N ATOM 150 CA ARG A 8 2.417 1.537 3.708 1.00 21.11 C ATOM 151 C ARG A 8 3.094 0.266 3.201 1.00 53.13 C ATOM 152 O ARG A 8 4.137 -0.139 3.711 1.00 64.13 O ATOM 153 CB ARG A 8 1.463 1.195 4.854 1.00 54.01 C ATOM 154 CG ARG A 8 1.807 1.891 6.161 1.00 34.51 C ATOM 155 CD ARG A 8 1.407 3.358 6.133 1.00 1.11 C ATOM 156 NE ARG A 8 1.671 4.022 7.407 1.00 72.13 N ATOM 157 CZ ARG A 8 1.817 5.336 7.534 1.00 2.42 C ATOM 158 NH1 ARG A 8 1.723 6.123 6.471 1.00 51.04 N ATOM 159 NH2 ARG A 8 2.056 5.866 8.727 1.00 12.45 N ATOM 0 H ARG A 8 0.765 2.531 2.887 1.00 35.14 H new ATOM 0 HA ARG A 8 3.186 2.217 4.074 1.00 21.11 H new ATOM 0 HB2 ARG A 8 0.448 1.466 4.564 1.00 54.01 H new ATOM 0 HB3 ARG A 8 1.472 0.117 5.013 1.00 54.01 H new ATOM 0 HG2 ARG A 8 1.300 1.390 6.986 1.00 34.51 H new ATOM 0 HG3 ARG A 8 2.878 1.808 6.348 1.00 34.51 H new ATOM 0 HD2 ARG A 8 1.953 3.867 5.339 1.00 1.11 H new ATOM 0 HD3 ARG A 8 0.347 3.440 5.894 1.00 1.11 H new ATOM 0 HE ARG A 8 1.747 3.445 8.245 1.00 72.13 H new ATOM 0 HH11 ARG A 8 1.538 5.720 5.553 1.00 51.04 H new ATOM 0 HH12 ARG A 8 1.836 7.132 6.572 1.00 51.04 H new ATOM 0 HH21 ARG A 8 2.128 5.264 9.547 1.00 12.45 H new ATOM 0 HH22 ARG A 8 2.168 6.875 8.824 1.00 12.45 H new ATOM 173 N MET A 9 2.492 -0.355 2.193 1.00 22.53 N ATOM 174 CA MET A 9 3.036 -1.579 1.616 1.00 62.54 C ATOM 175 C MET A 9 3.022 -1.515 0.092 1.00 11.02 C ATOM 176 O MET A 9 2.798 -2.523 -0.579 1.00 64.51 O ATOM 177 CB MET A 9 2.239 -2.794 2.094 1.00 24.30 C ATOM 178 CG MET A 9 2.823 -3.455 3.332 1.00 1.33 C ATOM 179 SD MET A 9 2.254 -5.152 3.548 1.00 63.41 S ATOM 180 CE MET A 9 2.926 -5.923 2.076 1.00 12.34 C ATOM 0 H MET A 9 1.628 -0.031 1.759 1.00 22.53 H new ATOM 0 HA MET A 9 4.069 -1.678 1.949 1.00 62.54 H new ATOM 0 HB2 MET A 9 1.215 -2.486 2.305 1.00 24.30 H new ATOM 0 HB3 MET A 9 2.192 -3.527 1.289 1.00 24.30 H new ATOM 0 HG2 MET A 9 3.911 -3.447 3.264 1.00 1.33 H new ATOM 0 HG3 MET A 9 2.554 -2.871 4.212 1.00 1.33 H new ATOM 0 HE1 MET A 9 2.167 -6.557 1.619 1.00 12.34 H new ATOM 0 HE2 MET A 9 3.230 -5.152 1.368 1.00 12.34 H new ATOM 0 HE3 MET A 9 3.791 -6.529 2.345 1.00 12.34 H new ATOM 190 N ILE A 10 3.260 -0.325 -0.448 1.00 71.21 N ATOM 191 CA ILE A 10 3.274 -0.131 -1.893 1.00 43.34 C ATOM 192 C ILE A 10 3.590 -1.434 -2.619 1.00 15.21 C ATOM 193 O ILE A 10 2.769 -1.945 -3.382 1.00 62.40 O ATOM 194 CB ILE A 10 4.305 0.937 -2.308 1.00 4.34 C ATOM 195 CG1 ILE A 10 3.747 2.339 -2.059 1.00 44.24 C ATOM 196 CG2 ILE A 10 4.688 0.763 -3.770 1.00 13.42 C ATOM 197 CD1 ILE A 10 4.724 3.446 -2.391 1.00 34.32 C ATOM 0 H ILE A 10 3.446 0.520 0.093 1.00 71.21 H new ATOM 0 HA ILE A 10 2.277 0.208 -2.176 1.00 43.34 H new ATOM 0 HB ILE A 10 5.202 0.811 -1.701 1.00 4.34 H new ATOM 0 HG12 ILE A 10 2.843 2.473 -2.654 1.00 44.24 H new ATOM 0 HG13 ILE A 10 3.455 2.425 -1.012 1.00 44.24 H new ATOM 0 HG21 ILE A 10 5.417 1.524 -4.048 1.00 13.42 H new ATOM 0 HG22 ILE A 10 5.122 -0.226 -3.917 1.00 13.42 H new ATOM 0 HG23 ILE A 10 3.800 0.866 -4.393 1.00 13.42 H new ATOM 0 HD11 ILE A 10 4.261 4.412 -2.190 1.00 34.32 H new ATOM 0 HD12 ILE A 10 5.619 3.338 -1.778 1.00 34.32 H new ATOM 0 HD13 ILE A 10 4.997 3.386 -3.445 1.00 34.32 H new ATOM 209 N PHE A 11 4.782 -1.968 -2.376 1.00 12.25 N ATOM 210 CA PHE A 11 5.205 -3.213 -3.007 1.00 24.13 C ATOM 211 C PHE A 11 4.075 -4.239 -2.997 1.00 44.50 C ATOM 212 O PHE A 11 3.715 -4.791 -4.036 1.00 23.20 O ATOM 213 CB PHE A 11 6.432 -3.781 -2.290 1.00 14.54 C ATOM 214 CG PHE A 11 6.192 -4.079 -0.837 1.00 62.34 C ATOM 215 CD1 PHE A 11 6.046 -3.050 0.080 1.00 53.22 C ATOM 216 CD2 PHE A 11 6.113 -5.388 -0.388 1.00 73.23 C ATOM 217 CE1 PHE A 11 5.827 -3.321 1.417 1.00 1.33 C ATOM 218 CE2 PHE A 11 5.894 -5.665 0.948 1.00 70.11 C ATOM 219 CZ PHE A 11 5.750 -4.630 1.852 1.00 32.14 C ATOM 0 H PHE A 11 5.472 -1.558 -1.747 1.00 12.25 H new ATOM 0 HA PHE A 11 5.466 -2.997 -4.043 1.00 24.13 H new ATOM 0 HB2 PHE A 11 6.746 -4.695 -2.793 1.00 14.54 H new ATOM 0 HB3 PHE A 11 7.254 -3.071 -2.376 1.00 14.54 H new ATOM 0 HD1 PHE A 11 6.104 -2.025 -0.254 1.00 53.22 H new ATOM 0 HD2 PHE A 11 6.224 -6.201 -1.090 1.00 73.23 H new ATOM 0 HE1 PHE A 11 5.716 -2.510 2.122 1.00 1.33 H new ATOM 0 HE2 PHE A 11 5.835 -6.689 1.285 1.00 70.11 H new ATOM 0 HZ PHE A 11 5.578 -4.844 2.896 1.00 32.14 H new ATOM 229 N ILE A 12 3.521 -4.488 -1.815 1.00 23.41 N ATOM 230 CA ILE A 12 2.434 -5.447 -1.669 1.00 13.35 C ATOM 231 C ILE A 12 1.539 -5.089 -0.486 1.00 65.22 C ATOM 232 O ILE A 12 0.663 -4.232 -0.593 1.00 51.25 O ATOM 233 CB ILE A 12 2.966 -6.880 -1.480 1.00 61.40 C ATOM 234 CG1 ILE A 12 3.500 -7.427 -2.806 1.00 62.51 C ATOM 235 CG2 ILE A 12 1.873 -7.784 -0.931 1.00 40.24 C ATOM 236 CD1 ILE A 12 4.976 -7.171 -3.014 1.00 51.03 C ATOM 0 H ILE A 12 3.807 -4.039 -0.945 1.00 23.41 H new ATOM 0 HA ILE A 12 1.851 -5.404 -2.589 1.00 13.35 H new ATOM 0 HB ILE A 12 3.785 -6.856 -0.761 1.00 61.40 H new ATOM 0 HG12 ILE A 12 3.316 -8.501 -2.847 1.00 62.51 H new ATOM 0 HG13 ILE A 12 2.942 -6.976 -3.627 1.00 62.51 H new ATOM 0 HG21 ILE A 12 2.265 -8.793 -0.803 1.00 40.24 H new ATOM 0 HG22 ILE A 12 1.534 -7.402 0.032 1.00 40.24 H new ATOM 0 HG23 ILE A 12 1.035 -7.806 -1.628 1.00 40.24 H new ATOM 0 HD11 ILE A 12 5.286 -7.586 -3.973 1.00 51.03 H new ATOM 0 HD12 ILE A 12 5.164 -6.097 -3.005 1.00 51.03 H new ATOM 0 HD13 ILE A 12 5.544 -7.645 -2.214 1.00 51.03 H new TER 248 ILE A 12