USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=3 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+ -134:sc= 0.0424 (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+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl -136:sc= -8.08! (180deg=-17.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -10.115 -5.480 0.079 1.00 3.00 N ATOM 2 CA TYR A 1 -8.692 -5.165 0.014 1.00 34.33 C ATOM 3 C TYR A 1 -8.065 -5.191 1.405 1.00 73.23 C ATOM 4 O TYR A 1 -8.767 -5.178 2.416 1.00 22.20 O ATOM 5 CB TYR A 1 -8.481 -3.793 -0.626 1.00 3.51 C ATOM 6 CG TYR A 1 -8.141 -2.705 0.368 1.00 34.13 C ATOM 7 CD1 TYR A 1 -6.847 -2.561 0.854 1.00 23.05 C ATOM 8 CD2 TYR A 1 -9.114 -1.823 0.823 1.00 52.24 C ATOM 9 CE1 TYR A 1 -6.533 -1.570 1.763 1.00 61.42 C ATOM 10 CE2 TYR A 1 -8.808 -0.829 1.731 1.00 64.43 C ATOM 11 CZ TYR A 1 -7.516 -0.706 2.198 1.00 44.12 C ATOM 12 OH TYR A 1 -7.207 0.283 3.104 1.00 12.03 O ATOM 0 H1 TYR A 1 -10.352 -6.171 -0.661 1.00 3.00 H new ATOM 0 H2 TYR A 1 -10.340 -5.881 1.012 1.00 3.00 H new ATOM 0 H3 TYR A 1 -10.670 -4.613 -0.068 1.00 3.00 H new ATOM 0 HA TYR A 1 -8.205 -5.923 -0.599 1.00 34.33 H new ATOM 0 HB2 TYR A 1 -7.680 -3.864 -1.362 1.00 3.51 H new ATOM 0 HB3 TYR A 1 -9.385 -3.511 -1.166 1.00 3.51 H new ATOM 0 HD1 TYR A 1 -6.074 -3.235 0.515 1.00 23.05 H new ATOM 0 HD2 TYR A 1 -10.127 -1.917 0.460 1.00 52.24 H new ATOM 0 HE1 TYR A 1 -5.523 -1.472 2.131 1.00 61.42 H new ATOM 0 HE2 TYR A 1 -9.576 -0.151 2.074 1.00 64.43 H new ATOM 0 HH TYR A 1 -8.012 0.805 3.305 1.00 12.03 H new ATOM 22 N VAL A 2 -6.737 -5.228 1.447 1.00 42.24 N ATOM 23 CA VAL A 2 -6.013 -5.255 2.713 1.00 40.03 C ATOM 24 C VAL A 2 -6.306 -4.008 3.540 1.00 41.31 C ATOM 25 O VAL A 2 -7.405 -3.455 3.479 1.00 5.42 O ATOM 26 CB VAL A 2 -4.493 -5.361 2.487 1.00 54.22 C ATOM 27 CG1 VAL A 2 -3.910 -4.004 2.124 1.00 61.15 C ATOM 28 CG2 VAL A 2 -3.810 -5.931 3.721 1.00 51.11 C ATOM 0 H VAL A 2 -6.141 -5.240 0.620 1.00 42.24 H new ATOM 0 HA VAL A 2 -6.355 -6.136 3.255 1.00 40.03 H new ATOM 0 HB VAL A 2 -4.314 -6.040 1.654 1.00 54.22 H new ATOM 0 HG11 VAL A 2 -2.835 -4.100 1.968 1.00 61.15 H new ATOM 0 HG12 VAL A 2 -4.378 -3.640 1.210 1.00 61.15 H new ATOM 0 HG13 VAL A 2 -4.098 -3.299 2.934 1.00 61.15 H new ATOM 0 HG21 VAL A 2 -2.737 -5.999 3.544 1.00 51.11 H new ATOM 0 HG22 VAL A 2 -3.996 -5.279 4.574 1.00 51.11 H new ATOM 0 HG23 VAL A 2 -4.207 -6.924 3.930 1.00 51.11 H new ATOM 38 N LEU A 3 -5.318 -3.571 4.312 1.00 32.01 N ATOM 39 CA LEU A 3 -5.469 -2.389 5.153 1.00 45.22 C ATOM 40 C LEU A 3 -4.346 -1.390 4.895 1.00 3.11 C ATOM 41 O LEU A 3 -4.508 -0.189 5.111 1.00 41.34 O ATOM 42 CB LEU A 3 -5.484 -2.786 6.630 1.00 73.55 C ATOM 43 CG LEU A 3 -4.151 -3.259 7.210 1.00 74.35 C ATOM 44 CD1 LEU A 3 -3.595 -4.419 6.397 1.00 42.40 C ATOM 45 CD2 LEU A 3 -3.152 -2.113 7.257 1.00 42.03 C ATOM 0 H LEU A 3 -4.403 -4.018 4.373 1.00 32.01 H new ATOM 0 HA LEU A 3 -6.418 -1.915 4.902 1.00 45.22 H new ATOM 0 HB2 LEU A 3 -5.828 -1.931 7.212 1.00 73.55 H new ATOM 0 HB3 LEU A 3 -6.219 -3.580 6.765 1.00 73.55 H new ATOM 0 HG LEU A 3 -4.324 -3.606 8.229 1.00 74.35 H new ATOM 0 HD11 LEU A 3 -2.646 -4.742 6.825 1.00 42.40 H new ATOM 0 HD12 LEU A 3 -4.302 -5.248 6.416 1.00 42.40 H new ATOM 0 HD13 LEU A 3 -3.438 -4.099 5.367 1.00 42.40 H new ATOM 0 HD21 LEU A 3 -2.209 -2.469 7.673 1.00 42.03 H new ATOM 0 HD22 LEU A 3 -2.984 -1.735 6.248 1.00 42.03 H new ATOM 0 HD23 LEU A 3 -3.546 -1.313 7.884 1.00 42.03 H new ATOM 57 N TRP A 4 -3.209 -1.894 4.429 1.00 71.24 N ATOM 58 CA TRP A 4 -2.058 -1.045 4.139 1.00 13.55 C ATOM 59 C TRP A 4 -1.689 -1.116 2.661 1.00 64.20 C ATOM 60 O TRP A 4 -0.512 -1.055 2.302 1.00 4.43 O ATOM 61 CB TRP A 4 -0.863 -1.460 4.997 1.00 32.32 C ATOM 62 CG TRP A 4 -0.804 -2.934 5.262 1.00 31.22 C ATOM 63 CD1 TRP A 4 -0.693 -3.545 6.478 1.00 64.24 C ATOM 64 CD2 TRP A 4 -0.853 -3.982 4.288 1.00 14.12 C ATOM 65 NE1 TRP A 4 -0.669 -4.910 6.319 1.00 44.42 N ATOM 66 CE2 TRP A 4 -0.767 -5.204 4.984 1.00 24.13 C ATOM 67 CE3 TRP A 4 -0.965 -4.008 2.894 1.00 63.43 C ATOM 68 CZ2 TRP A 4 -0.787 -6.434 4.333 1.00 64.43 C ATOM 69 CZ3 TRP A 4 -0.983 -5.230 2.250 1.00 61.25 C ATOM 70 CH2 TRP A 4 -0.895 -6.429 2.969 1.00 34.35 C ATOM 0 H TRP A 4 -3.059 -2.886 4.244 1.00 71.24 H new ATOM 0 HA TRP A 4 -2.327 -0.016 4.378 1.00 13.55 H new ATOM 0 HB2 TRP A 4 0.057 -1.151 4.500 1.00 32.32 H new ATOM 0 HB3 TRP A 4 -0.906 -0.929 5.948 1.00 32.32 H new ATOM 0 HD1 TRP A 4 -0.633 -3.031 7.426 1.00 64.24 H new ATOM 0 HE1 TRP A 4 -0.591 -5.593 7.072 1.00 44.42 H new ATOM 0 HE3 TRP A 4 -1.036 -3.089 2.331 1.00 63.43 H new ATOM 0 HZ2 TRP A 4 -0.720 -7.360 4.885 1.00 64.43 H new ATOM 0 HZ3 TRP A 4 -1.066 -5.262 1.174 1.00 61.25 H new ATOM 0 HH2 TRP A 4 -0.913 -7.368 2.436 1.00 34.35 H new ATOM 81 N LYS A 5 -2.699 -1.246 1.808 1.00 72.31 N ATOM 82 CA LYS A 5 -2.480 -1.324 0.369 1.00 15.22 C ATOM 83 C LYS A 5 -2.236 0.061 -0.221 1.00 63.41 C ATOM 84 O LYS A 5 -1.679 0.193 -1.310 1.00 21.12 O ATOM 85 CB LYS A 5 -3.684 -1.976 -0.316 1.00 63.55 C ATOM 86 CG LYS A 5 -3.319 -3.173 -1.177 1.00 1.10 C ATOM 87 CD LYS A 5 -3.642 -2.927 -2.641 1.00 24.32 C ATOM 88 CE LYS A 5 -3.689 -4.227 -3.428 1.00 43.23 C ATOM 89 NZ LYS A 5 -4.058 -4.000 -4.853 1.00 33.10 N ATOM 0 H LYS A 5 -3.678 -1.300 2.089 1.00 72.31 H new ATOM 0 HA LYS A 5 -1.594 -1.935 0.195 1.00 15.22 H new ATOM 0 HB2 LYS A 5 -4.398 -2.291 0.445 1.00 63.55 H new ATOM 0 HB3 LYS A 5 -4.185 -1.233 -0.936 1.00 63.55 H new ATOM 0 HG2 LYS A 5 -2.256 -3.389 -1.069 1.00 1.10 H new ATOM 0 HG3 LYS A 5 -3.860 -4.052 -0.827 1.00 1.10 H new ATOM 0 HD2 LYS A 5 -4.602 -2.417 -2.722 1.00 24.32 H new ATOM 0 HD3 LYS A 5 -2.892 -2.265 -3.074 1.00 24.32 H new ATOM 0 HE2 LYS A 5 -2.717 -4.717 -3.378 1.00 43.23 H new ATOM 0 HE3 LYS A 5 -4.410 -4.903 -2.969 1.00 43.23 H new ATOM 0 HZ1 LYS A 5 -4.079 -4.910 -5.355 1.00 33.10 H new ATOM 0 HZ2 LYS A 5 -4.997 -3.556 -4.902 1.00 33.10 H new ATOM 0 HZ3 LYS A 5 -3.356 -3.375 -5.298 1.00 33.10 H new ATOM 103 N ARG A 6 -2.654 1.091 0.508 1.00 11.21 N ATOM 104 CA ARG A 6 -2.481 2.467 0.057 1.00 72.31 C ATOM 105 C ARG A 6 -1.031 2.729 -0.341 1.00 61.43 C ATOM 106 O ARG A 6 -0.719 2.896 -1.520 1.00 24.54 O ATOM 107 CB ARG A 6 -2.904 3.443 1.156 1.00 20.01 C ATOM 108 CG ARG A 6 -4.208 3.064 1.838 1.00 11.25 C ATOM 109 CD ARG A 6 -5.184 4.231 1.864 1.00 43.22 C ATOM 110 NE ARG A 6 -5.935 4.289 3.116 1.00 50.34 N ATOM 111 CZ ARG A 6 -7.036 5.014 3.278 1.00 72.14 C ATOM 112 NH1 ARG A 6 -7.513 5.736 2.274 1.00 62.01 N ATOM 113 NH2 ARG A 6 -7.663 5.015 4.447 1.00 22.34 N ATOM 0 H ARG A 6 -3.115 0.999 1.413 1.00 11.21 H new ATOM 0 HA ARG A 6 -3.114 2.620 -0.817 1.00 72.31 H new ATOM 0 HB2 ARG A 6 -2.114 3.498 1.905 1.00 20.01 H new ATOM 0 HB3 ARG A 6 -3.005 4.440 0.726 1.00 20.01 H new ATOM 0 HG2 ARG A 6 -4.661 2.221 1.316 1.00 11.25 H new ATOM 0 HG3 ARG A 6 -4.005 2.736 2.857 1.00 11.25 H new ATOM 0 HD2 ARG A 6 -4.637 5.164 1.726 1.00 43.22 H new ATOM 0 HD3 ARG A 6 -5.878 4.142 1.029 1.00 43.22 H new ATOM 0 HE ARG A 6 -5.596 3.743 3.908 1.00 50.34 H new ATOM 0 HH11 ARG A 6 -7.034 5.736 1.373 1.00 62.01 H new ATOM 0 HH12 ARG A 6 -8.359 6.292 2.402 1.00 62.01 H new ATOM 0 HH21 ARG A 6 -7.300 4.459 5.221 1.00 22.34 H new ATOM 0 HH22 ARG A 6 -8.509 5.572 4.572 1.00 22.34 H new ATOM 127 N LYS A 7 -0.148 2.765 0.652 1.00 40.11 N ATOM 128 CA LYS A 7 1.269 3.006 0.408 1.00 1.44 C ATOM 129 C LYS A 7 2.130 2.291 1.444 1.00 31.34 C ATOM 130 O LYS A 7 3.266 1.908 1.163 1.00 33.31 O ATOM 131 CB LYS A 7 1.564 4.507 0.434 1.00 5.21 C ATOM 132 CG LYS A 7 0.975 5.264 -0.745 1.00 72.25 C ATOM 133 CD LYS A 7 -0.343 5.926 -0.381 1.00 31.11 C ATOM 134 CE LYS A 7 -0.144 7.047 0.628 1.00 1.21 C ATOM 135 NZ LYS A 7 -1.320 7.959 0.682 1.00 51.20 N ATOM 0 H LYS A 7 -0.389 2.630 1.634 1.00 40.11 H new ATOM 0 HA LYS A 7 1.514 2.610 -0.578 1.00 1.44 H new ATOM 0 HB2 LYS A 7 1.172 4.930 1.359 1.00 5.21 H new ATOM 0 HB3 LYS A 7 2.644 4.656 0.448 1.00 5.21 H new ATOM 0 HG2 LYS A 7 1.683 6.021 -1.082 1.00 72.25 H new ATOM 0 HG3 LYS A 7 0.821 4.578 -1.578 1.00 72.25 H new ATOM 0 HD2 LYS A 7 -0.812 6.324 -1.281 1.00 31.11 H new ATOM 0 HD3 LYS A 7 -1.024 5.181 0.031 1.00 31.11 H new ATOM 0 HE2 LYS A 7 0.030 6.620 1.616 1.00 1.21 H new ATOM 0 HE3 LYS A 7 0.747 7.618 0.366 1.00 1.21 H new ATOM 0 HZ1 LYS A 7 -1.146 8.709 1.381 1.00 51.20 H new ATOM 0 HZ2 LYS A 7 -1.471 8.386 -0.254 1.00 51.20 H new ATOM 0 HZ3 LYS A 7 -2.165 7.419 0.957 1.00 51.20 H new ATOM 149 N ARG A 8 1.580 2.112 2.641 1.00 52.44 N ATOM 150 CA ARG A 8 2.298 1.441 3.719 1.00 52.21 C ATOM 151 C ARG A 8 3.021 0.201 3.201 1.00 42.33 C ATOM 152 O ARG A 8 4.085 -0.162 3.700 1.00 40.22 O ATOM 153 CB ARG A 8 1.332 1.051 4.838 1.00 21.43 C ATOM 154 CG ARG A 8 1.272 2.063 5.971 1.00 35.45 C ATOM 155 CD ARG A 8 0.181 3.096 5.738 1.00 65.04 C ATOM 156 NE ARG A 8 -0.383 3.589 6.991 1.00 65.33 N ATOM 157 CZ ARG A 8 -1.335 4.512 7.056 1.00 1.12 C ATOM 158 NH1 ARG A 8 -1.829 5.040 5.944 1.00 74.21 N ATOM 159 NH2 ARG A 8 -1.797 4.909 8.236 1.00 43.42 N ATOM 0 H ARG A 8 0.640 2.422 2.889 1.00 52.44 H new ATOM 0 HA ARG A 8 3.040 2.135 4.114 1.00 52.21 H new ATOM 0 HB2 ARG A 8 0.334 0.929 4.418 1.00 21.43 H new ATOM 0 HB3 ARG A 8 1.629 0.083 5.242 1.00 21.43 H new ATOM 0 HG2 ARG A 8 1.090 1.546 6.913 1.00 35.45 H new ATOM 0 HG3 ARG A 8 2.235 2.564 6.064 1.00 35.45 H new ATOM 0 HD2 ARG A 8 0.589 3.932 5.170 1.00 65.04 H new ATOM 0 HD3 ARG A 8 -0.611 2.656 5.132 1.00 65.04 H new ATOM 0 HE ARG A 8 -0.026 3.203 7.865 1.00 65.33 H new ATOM 0 HH11 ARG A 8 -1.478 4.737 5.036 1.00 74.21 H new ATOM 0 HH12 ARG A 8 -2.560 5.749 5.997 1.00 74.21 H new ATOM 0 HH21 ARG A 8 -1.420 4.505 9.093 1.00 43.42 H new ATOM 0 HH22 ARG A 8 -2.528 5.618 8.285 1.00 43.42 H new ATOM 173 N MET A 9 2.435 -0.444 2.198 1.00 1.55 N ATOM 174 CA MET A 9 3.023 -1.643 1.612 1.00 63.41 C ATOM 175 C MET A 9 3.061 -1.542 0.091 1.00 71.02 C ATOM 176 O MET A 9 2.876 -2.537 -0.611 1.00 2.21 O ATOM 177 CB MET A 9 2.232 -2.883 2.034 1.00 51.35 C ATOM 178 CG MET A 9 2.781 -3.561 3.279 1.00 3.21 C ATOM 179 SD MET A 9 2.243 -5.274 3.432 1.00 15.43 S ATOM 180 CE MET A 9 2.987 -5.995 1.971 1.00 23.11 C ATOM 0 H MET A 9 1.553 -0.156 1.774 1.00 1.55 H new ATOM 0 HA MET A 9 4.046 -1.732 1.978 1.00 63.41 H new ATOM 0 HB2 MET A 9 1.195 -2.599 2.213 1.00 51.35 H new ATOM 0 HB3 MET A 9 2.229 -3.599 1.212 1.00 51.35 H new ATOM 0 HG2 MET A 9 3.870 -3.527 3.256 1.00 3.21 H new ATOM 0 HG3 MET A 9 2.463 -3.005 4.161 1.00 3.21 H new ATOM 0 HE1 MET A 9 2.266 -6.648 1.480 1.00 23.11 H new ATOM 0 HE2 MET A 9 3.284 -5.202 1.285 1.00 23.11 H new ATOM 0 HE3 MET A 9 3.865 -6.574 2.258 1.00 23.11 H new ATOM 190 N ILE A 10 3.303 -0.336 -0.412 1.00 73.31 N ATOM 191 CA ILE A 10 3.367 -0.108 -1.850 1.00 15.24 C ATOM 192 C ILE A 10 3.739 -1.386 -2.595 1.00 24.53 C ATOM 193 O ILE A 10 2.965 -1.892 -3.407 1.00 50.33 O ATOM 194 CB ILE A 10 4.385 0.992 -2.201 1.00 64.40 C ATOM 195 CG1 ILE A 10 3.767 2.376 -1.989 1.00 42.03 C ATOM 196 CG2 ILE A 10 4.863 0.834 -3.637 1.00 32.34 C ATOM 197 CD1 ILE A 10 4.739 3.513 -2.217 1.00 21.13 C ATOM 0 H ILE A 10 3.458 0.498 0.155 1.00 73.31 H new ATOM 0 HA ILE A 10 2.374 0.215 -2.162 1.00 15.24 H new ATOM 0 HB ILE A 10 5.246 0.894 -1.540 1.00 64.40 H new ATOM 0 HG12 ILE A 10 2.919 2.493 -2.663 1.00 42.03 H new ATOM 0 HG13 ILE A 10 3.378 2.440 -0.973 1.00 42.03 H new ATOM 0 HG21 ILE A 10 5.582 1.619 -3.870 1.00 32.34 H new ATOM 0 HG22 ILE A 10 5.338 -0.140 -3.757 1.00 32.34 H new ATOM 0 HG23 ILE A 10 4.012 0.909 -4.314 1.00 32.34 H new ATOM 0 HD11 ILE A 10 4.233 4.464 -2.049 1.00 21.13 H new ATOM 0 HD12 ILE A 10 5.576 3.420 -1.525 1.00 21.13 H new ATOM 0 HD13 ILE A 10 5.109 3.475 -3.241 1.00 21.13 H new ATOM 209 N PHE A 11 4.929 -1.905 -2.309 1.00 4.23 N ATOM 210 CA PHE A 11 5.404 -3.124 -2.951 1.00 22.51 C ATOM 211 C PHE A 11 4.299 -4.174 -3.009 1.00 75.13 C ATOM 212 O PHE A 11 3.994 -4.711 -4.075 1.00 31.20 O ATOM 213 CB PHE A 11 6.614 -3.683 -2.199 1.00 22.21 C ATOM 214 CG PHE A 11 6.325 -4.018 -0.764 1.00 72.30 C ATOM 215 CD1 PHE A 11 6.123 -3.015 0.170 1.00 23.05 C ATOM 216 CD2 PHE A 11 6.255 -5.339 -0.348 1.00 64.31 C ATOM 217 CE1 PHE A 11 5.858 -3.321 1.491 1.00 11.10 C ATOM 218 CE2 PHE A 11 5.989 -5.651 0.972 1.00 62.45 C ATOM 219 CZ PHE A 11 5.790 -4.641 1.893 1.00 34.24 C ATOM 0 H PHE A 11 5.581 -1.500 -1.637 1.00 4.23 H new ATOM 0 HA PHE A 11 5.700 -2.876 -3.970 1.00 22.51 H new ATOM 0 HB2 PHE A 11 6.966 -4.579 -2.709 1.00 22.21 H new ATOM 0 HB3 PHE A 11 7.424 -2.955 -2.238 1.00 22.21 H new ATOM 0 HD1 PHE A 11 6.173 -1.981 -0.138 1.00 23.05 H new ATOM 0 HD2 PHE A 11 6.410 -6.133 -1.063 1.00 64.31 H new ATOM 0 HE1 PHE A 11 5.704 -2.529 2.209 1.00 11.10 H new ATOM 0 HE2 PHE A 11 5.937 -6.684 1.283 1.00 62.45 H new ATOM 0 HZ PHE A 11 5.582 -4.883 2.925 1.00 34.24 H new ATOM 229 N ILE A 12 3.703 -4.463 -1.857 1.00 5.44 N ATOM 230 CA ILE A 12 2.632 -5.448 -1.777 1.00 22.31 C ATOM 231 C ILE A 12 1.684 -5.136 -0.624 1.00 34.54 C ATOM 232 O ILE A 12 0.474 -5.023 -0.814 1.00 14.54 O ATOM 233 CB ILE A 12 3.189 -6.873 -1.599 1.00 22.34 C ATOM 234 CG1 ILE A 12 3.787 -7.378 -2.913 1.00 2.04 C ATOM 235 CG2 ILE A 12 2.095 -7.811 -1.113 1.00 32.30 C ATOM 236 CD1 ILE A 12 5.265 -7.086 -3.056 1.00 0.11 C ATOM 0 H ILE A 12 3.944 -4.029 -0.966 1.00 5.44 H new ATOM 0 HA ILE A 12 2.085 -5.397 -2.718 1.00 22.31 H new ATOM 0 HB ILE A 12 3.979 -6.848 -0.849 1.00 22.34 H new ATOM 0 HG12 ILE A 12 3.629 -8.454 -2.985 1.00 2.04 H new ATOM 0 HG13 ILE A 12 3.252 -6.921 -3.746 1.00 2.04 H new ATOM 0 HG21 ILE A 12 2.503 -8.814 -0.992 1.00 32.30 H new ATOM 0 HG22 ILE A 12 1.711 -7.457 -0.156 1.00 32.30 H new ATOM 0 HG23 ILE A 12 1.285 -7.834 -1.842 1.00 32.30 H new ATOM 0 HD11 ILE A 12 5.621 -7.472 -4.011 1.00 0.11 H new ATOM 0 HD12 ILE A 12 5.429 -6.009 -3.016 1.00 0.11 H new ATOM 0 HD13 ILE A 12 5.811 -7.566 -2.244 1.00 0.11 H new