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+ -136:sc= 0.0392 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -155:sc= 0.782 (180deg=0.403) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl -130:sc= -8.09! (180deg=-17.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -10.088 -5.545 0.016 1.00 3.00 N ATOM 2 CA TYR A 1 -8.668 -5.214 -0.034 1.00 34.33 C ATOM 3 C TYR A 1 -8.055 -5.237 1.363 1.00 75.34 C ATOM 4 O TYR A 1 -8.767 -5.231 2.367 1.00 52.11 O ATOM 5 CB TYR A 1 -8.466 -3.839 -0.671 1.00 65.31 C ATOM 6 CG TYR A 1 -8.144 -2.751 0.330 1.00 0.51 C ATOM 7 CD1 TYR A 1 -6.856 -2.594 0.826 1.00 54.11 C ATOM 8 CD2 TYR A 1 -9.129 -1.878 0.776 1.00 24.23 C ATOM 9 CE1 TYR A 1 -6.558 -1.602 1.740 1.00 32.33 C ATOM 10 CE2 TYR A 1 -8.841 -0.882 1.688 1.00 63.45 C ATOM 11 CZ TYR A 1 -7.554 -0.749 2.168 1.00 2.10 C ATOM 12 OH TYR A 1 -7.261 0.242 3.077 1.00 25.12 O ATOM 0 H1 TYR A 1 -10.316 -6.211 -0.749 1.00 3.00 H new ATOM 0 H2 TYR A 1 -10.311 -5.982 0.933 1.00 3.00 H new ATOM 0 H3 TYR A 1 -10.651 -4.678 -0.100 1.00 3.00 H new ATOM 0 HA TYR A 1 -8.166 -5.965 -0.643 1.00 34.33 H new ATOM 0 HB2 TYR A 1 -7.659 -3.901 -1.401 1.00 65.31 H new ATOM 0 HB3 TYR A 1 -9.369 -3.564 -1.217 1.00 65.31 H new ATOM 0 HD1 TYR A 1 -6.074 -3.259 0.491 1.00 54.11 H new ATOM 0 HD2 TYR A 1 -10.137 -1.980 0.403 1.00 24.23 H new ATOM 0 HE1 TYR A 1 -5.552 -1.495 2.117 1.00 32.33 H new ATOM 0 HE2 TYR A 1 -9.618 -0.211 2.024 1.00 63.45 H new ATOM 0 HH TYR A 1 -8.072 0.756 3.273 1.00 25.12 H new ATOM 22 N VAL A 2 -6.727 -5.262 1.418 1.00 63.32 N ATOM 23 CA VAL A 2 -6.015 -5.283 2.690 1.00 60.43 C ATOM 24 C VAL A 2 -6.329 -4.041 3.516 1.00 61.01 C ATOM 25 O VAL A 2 -7.431 -3.496 3.444 1.00 63.44 O ATOM 26 CB VAL A 2 -4.492 -5.375 2.479 1.00 71.45 C ATOM 27 CG1 VAL A 2 -3.918 -4.013 2.123 1.00 1.32 C ATOM 28 CG2 VAL A 2 -3.816 -5.940 3.720 1.00 60.04 C ATOM 0 H VAL A 2 -6.123 -5.268 0.596 1.00 63.32 H new ATOM 0 HA VAL A 2 -6.354 -6.168 3.228 1.00 60.43 H new ATOM 0 HB VAL A 2 -4.298 -6.052 1.647 1.00 71.45 H new ATOM 0 HG11 VAL A 2 -2.841 -4.099 1.978 1.00 1.32 H new ATOM 0 HG12 VAL A 2 -4.380 -3.652 1.204 1.00 1.32 H new ATOM 0 HG13 VAL A 2 -4.120 -3.310 2.931 1.00 1.32 H new ATOM 0 HG21 VAL A 2 -2.740 -5.998 3.554 1.00 60.04 H new ATOM 0 HG22 VAL A 2 -4.017 -5.290 4.572 1.00 60.04 H new ATOM 0 HG23 VAL A 2 -4.206 -6.937 3.925 1.00 60.04 H new ATOM 38 N LEU A 3 -5.352 -3.598 4.301 1.00 14.22 N ATOM 39 CA LEU A 3 -5.524 -2.418 5.142 1.00 50.14 C ATOM 40 C LEU A 3 -4.405 -1.410 4.899 1.00 4.22 C ATOM 41 O LEU A 3 -4.579 -0.211 5.116 1.00 11.54 O ATOM 42 CB LEU A 3 -5.552 -2.820 6.618 1.00 24.02 C ATOM 43 CG LEU A 3 -4.222 -3.282 7.214 1.00 31.21 C ATOM 44 CD1 LEU A 3 -3.647 -4.434 6.405 1.00 42.13 C ATOM 45 CD2 LEU A 3 -3.235 -2.126 7.276 1.00 51.25 C ATOM 0 H LEU A 3 -4.434 -4.037 4.372 1.00 14.22 H new ATOM 0 HA LEU A 3 -6.473 -1.950 4.881 1.00 50.14 H new ATOM 0 HB2 LEU A 3 -5.911 -1.970 7.198 1.00 24.02 H new ATOM 0 HB3 LEU A 3 -6.280 -3.621 6.742 1.00 24.02 H new ATOM 0 HG LEU A 3 -4.403 -3.633 8.230 1.00 31.21 H new ATOM 0 HD11 LEU A 3 -2.700 -4.750 6.844 1.00 42.13 H new ATOM 0 HD12 LEU A 3 -4.347 -5.269 6.413 1.00 42.13 H new ATOM 0 HD13 LEU A 3 -3.481 -4.110 5.378 1.00 42.13 H new ATOM 0 HD21 LEU A 3 -2.294 -2.473 7.703 1.00 51.25 H new ATOM 0 HD22 LEU A 3 -3.058 -1.744 6.270 1.00 51.25 H new ATOM 0 HD23 LEU A 3 -3.644 -1.331 7.899 1.00 51.25 H new ATOM 57 N TRP A 4 -3.259 -1.903 4.447 1.00 74.21 N ATOM 58 CA TRP A 4 -2.112 -1.045 4.172 1.00 65.40 C ATOM 59 C TRP A 4 -1.721 -1.114 2.700 1.00 23.32 C ATOM 60 O TRP A 4 -0.541 -1.024 2.356 1.00 13.25 O ATOM 61 CB TRP A 4 -0.925 -1.449 5.048 1.00 50.11 C ATOM 62 CG TRP A 4 -0.855 -2.923 5.311 1.00 43.23 C ATOM 63 CD1 TRP A 4 -0.749 -3.534 6.528 1.00 15.43 C ATOM 64 CD2 TRP A 4 -0.884 -3.969 4.335 1.00 73.30 C ATOM 65 NE1 TRP A 4 -0.711 -4.898 6.367 1.00 74.00 N ATOM 66 CE2 TRP A 4 -0.793 -5.191 5.031 1.00 40.43 C ATOM 67 CE3 TRP A 4 -0.980 -3.995 2.941 1.00 5.04 C ATOM 68 CZ2 TRP A 4 -0.793 -6.421 4.378 1.00 20.42 C ATOM 69 CZ3 TRP A 4 -0.980 -5.217 2.295 1.00 3.54 C ATOM 70 CH2 TRP A 4 -0.889 -6.416 3.013 1.00 61.45 C ATOM 0 H TRP A 4 -3.098 -2.893 4.263 1.00 74.21 H new ATOM 0 HA TRP A 4 -2.394 -0.018 4.406 1.00 65.40 H new ATOM 0 HB2 TRP A 4 -0.001 -1.129 4.566 1.00 50.11 H new ATOM 0 HB3 TRP A 4 -0.988 -0.920 5.999 1.00 50.11 H new ATOM 0 HD1 TRP A 4 -0.702 -3.021 7.477 1.00 15.43 H new ATOM 0 HE1 TRP A 4 -0.634 -5.582 7.120 1.00 74.00 H new ATOM 0 HE3 TRP A 4 -1.053 -3.076 2.378 1.00 5.04 H new ATOM 0 HZ2 TRP A 4 -0.720 -7.347 4.930 1.00 20.42 H new ATOM 0 HZ3 TRP A 4 -1.051 -5.248 1.218 1.00 3.54 H new ATOM 0 HH2 TRP A 4 -0.895 -7.355 2.479 1.00 61.45 H new ATOM 81 N LYS A 5 -2.716 -1.274 1.835 1.00 53.11 N ATOM 82 CA LYS A 5 -2.476 -1.353 0.398 1.00 73.21 C ATOM 83 C LYS A 5 -2.185 0.026 -0.183 1.00 65.51 C ATOM 84 O LYS A 5 -1.596 0.147 -1.257 1.00 60.31 O ATOM 85 CB LYS A 5 -3.685 -1.972 -0.308 1.00 45.42 C ATOM 86 CG LYS A 5 -3.337 -3.166 -1.178 1.00 50.44 C ATOM 87 CD LYS A 5 -3.532 -2.857 -2.654 1.00 30.14 C ATOM 88 CE LYS A 5 -2.233 -2.411 -3.307 1.00 54.24 C ATOM 89 NZ LYS A 5 -2.315 -1.011 -3.809 1.00 34.15 N ATOM 0 H LYS A 5 -3.697 -1.352 2.103 1.00 53.11 H new ATOM 0 HA LYS A 5 -1.604 -1.986 0.235 1.00 73.21 H new ATOM 0 HB2 LYS A 5 -4.414 -2.280 0.441 1.00 45.42 H new ATOM 0 HB3 LYS A 5 -4.163 -1.211 -0.925 1.00 45.42 H new ATOM 0 HG2 LYS A 5 -2.302 -3.458 -1.000 1.00 50.44 H new ATOM 0 HG3 LYS A 5 -3.960 -4.015 -0.898 1.00 50.44 H new ATOM 0 HD2 LYS A 5 -3.912 -3.742 -3.165 1.00 30.14 H new ATOM 0 HD3 LYS A 5 -4.284 -2.076 -2.767 1.00 30.14 H new ATOM 0 HE2 LYS A 5 -1.419 -2.491 -2.587 1.00 54.24 H new ATOM 0 HE3 LYS A 5 -1.994 -3.080 -4.134 1.00 54.24 H new ATOM 0 HZ1 LYS A 5 -1.633 -0.879 -4.583 1.00 34.15 H new ATOM 0 HZ2 LYS A 5 -3.276 -0.824 -4.159 1.00 34.15 H new ATOM 0 HZ3 LYS A 5 -2.094 -0.351 -3.036 1.00 34.15 H new ATOM 103 N ARG A 6 -2.600 1.065 0.535 1.00 31.55 N ATOM 104 CA ARG A 6 -2.383 2.436 0.092 1.00 3.23 C ATOM 105 C ARG A 6 -0.932 2.649 -0.328 1.00 65.23 C ATOM 106 O ARG A 6 -0.606 2.620 -1.515 1.00 22.13 O ATOM 107 CB ARG A 6 -2.754 3.420 1.204 1.00 53.44 C ATOM 108 CG ARG A 6 -2.620 2.837 2.601 1.00 24.52 C ATOM 109 CD ARG A 6 -2.307 3.916 3.627 1.00 52.42 C ATOM 110 NE ARG A 6 -3.346 4.017 4.649 1.00 13.33 N ATOM 111 CZ ARG A 6 -3.388 4.980 5.562 1.00 42.03 C ATOM 112 NH1 ARG A 6 -2.454 5.921 5.580 1.00 63.41 N ATOM 113 NH2 ARG A 6 -4.365 5.005 6.459 1.00 53.21 N ATOM 0 H ARG A 6 -3.089 0.982 1.427 1.00 31.55 H new ATOM 0 HA ARG A 6 -3.023 2.617 -0.772 1.00 3.23 H new ATOM 0 HB2 ARG A 6 -2.118 4.302 1.125 1.00 53.44 H new ATOM 0 HB3 ARG A 6 -3.781 3.753 1.055 1.00 53.44 H new ATOM 0 HG2 ARG A 6 -3.545 2.330 2.875 1.00 24.52 H new ATOM 0 HG3 ARG A 6 -1.830 2.086 2.609 1.00 24.52 H new ATOM 0 HD2 ARG A 6 -1.351 3.698 4.102 1.00 52.42 H new ATOM 0 HD3 ARG A 6 -2.200 4.876 3.122 1.00 52.42 H new ATOM 0 HE ARG A 6 -4.080 3.309 4.662 1.00 13.33 H new ATOM 0 HH11 ARG A 6 -1.701 5.906 4.892 1.00 63.41 H new ATOM 0 HH12 ARG A 6 -2.488 6.660 6.282 1.00 63.41 H new ATOM 0 HH21 ARG A 6 -5.086 4.283 6.448 1.00 53.21 H new ATOM 0 HH22 ARG A 6 -4.395 5.746 7.160 1.00 53.21 H new ATOM 127 N LYS A 7 -0.063 2.864 0.655 1.00 54.42 N ATOM 128 CA LYS A 7 1.354 3.081 0.389 1.00 33.25 C ATOM 129 C LYS A 7 2.218 2.363 1.422 1.00 11.44 C ATOM 130 O LYS A 7 3.346 1.965 1.132 1.00 5.24 O ATOM 131 CB LYS A 7 1.671 4.578 0.395 1.00 64.11 C ATOM 132 CG LYS A 7 0.765 5.396 -0.508 1.00 23.51 C ATOM 133 CD LYS A 7 -0.151 6.304 0.296 1.00 44.22 C ATOM 134 CE LYS A 7 0.642 7.321 1.104 1.00 32.42 C ATOM 135 NZ LYS A 7 -0.164 8.534 1.413 1.00 72.22 N ATOM 0 H LYS A 7 -0.316 2.893 1.643 1.00 54.42 H new ATOM 0 HA LYS A 7 1.580 2.672 -0.595 1.00 33.25 H new ATOM 0 HB2 LYS A 7 1.589 4.954 1.415 1.00 64.11 H new ATOM 0 HB3 LYS A 7 2.706 4.723 0.085 1.00 64.11 H new ATOM 0 HG2 LYS A 7 1.372 5.997 -1.185 1.00 23.51 H new ATOM 0 HG3 LYS A 7 0.165 4.727 -1.126 1.00 23.51 H new ATOM 0 HD2 LYS A 7 -0.832 6.824 -0.377 1.00 44.22 H new ATOM 0 HD3 LYS A 7 -0.764 5.702 0.967 1.00 44.22 H new ATOM 0 HE2 LYS A 7 0.979 6.863 2.034 1.00 32.42 H new ATOM 0 HE3 LYS A 7 1.534 7.610 0.549 1.00 32.42 H new ATOM 0 HZ1 LYS A 7 0.412 9.202 1.964 1.00 72.22 H new ATOM 0 HZ2 LYS A 7 -0.465 8.986 0.526 1.00 72.22 H new ATOM 0 HZ3 LYS A 7 -1.003 8.262 1.965 1.00 72.22 H new ATOM 149 N ARG A 8 1.678 2.199 2.625 1.00 63.41 N ATOM 150 CA ARG A 8 2.400 1.529 3.700 1.00 21.50 C ATOM 151 C ARG A 8 3.089 0.268 3.188 1.00 74.53 C ATOM 152 O ARG A 8 4.146 -0.119 3.686 1.00 34.32 O ATOM 153 CB ARG A 8 1.444 1.173 4.841 1.00 3.33 C ATOM 154 CG ARG A 8 1.760 1.886 6.145 1.00 4.22 C ATOM 155 CD ARG A 8 1.153 3.280 6.179 1.00 60.20 C ATOM 156 NE ARG A 8 1.345 3.929 7.474 1.00 52.41 N ATOM 157 CZ ARG A 8 2.479 4.516 7.839 1.00 23.35 C ATOM 158 NH1 ARG A 8 3.516 4.536 7.014 1.00 24.13 N ATOM 159 NH2 ARG A 8 2.576 5.086 9.034 1.00 31.44 N ATOM 0 H ARG A 8 0.744 2.520 2.880 1.00 63.41 H new ATOM 0 HA ARG A 8 3.162 2.213 4.073 1.00 21.50 H new ATOM 0 HB2 ARG A 8 0.425 1.418 4.540 1.00 3.33 H new ATOM 0 HB3 ARG A 8 1.476 0.096 5.008 1.00 3.33 H new ATOM 0 HG2 ARG A 8 1.379 1.301 6.982 1.00 4.22 H new ATOM 0 HG3 ARG A 8 2.841 1.955 6.271 1.00 4.22 H new ATOM 0 HD2 ARG A 8 1.604 3.891 5.397 1.00 60.20 H new ATOM 0 HD3 ARG A 8 0.087 3.217 5.960 1.00 60.20 H new ATOM 0 HE ARG A 8 0.566 3.931 8.133 1.00 52.41 H new ATOM 0 HH11 ARG A 8 3.445 4.100 6.095 1.00 24.13 H new ATOM 0 HH12 ARG A 8 4.385 4.988 7.298 1.00 24.13 H new ATOM 0 HH21 ARG A 8 1.780 5.073 9.671 1.00 31.44 H new ATOM 0 HH22 ARG A 8 3.447 5.537 9.315 1.00 31.44 H new ATOM 173 N MET A 9 2.483 -0.369 2.191 1.00 24.15 N ATOM 174 CA MET A 9 3.039 -1.585 1.612 1.00 74.14 C ATOM 175 C MET A 9 3.060 -1.502 0.089 1.00 51.40 C ATOM 176 O MET A 9 2.852 -2.502 -0.600 1.00 52.11 O ATOM 177 CB MET A 9 2.229 -2.805 2.056 1.00 23.01 C ATOM 178 CG MET A 9 2.783 -3.481 3.299 1.00 60.34 C ATOM 179 SD MET A 9 2.212 -5.183 3.476 1.00 42.53 S ATOM 180 CE MET A 9 2.924 -5.932 2.013 1.00 10.20 C ATOM 0 H MET A 9 1.607 -0.063 1.768 1.00 24.15 H new ATOM 0 HA MET A 9 4.064 -1.690 1.967 1.00 74.14 H new ATOM 0 HB2 MET A 9 1.201 -2.498 2.247 1.00 23.01 H new ATOM 0 HB3 MET A 9 2.200 -3.528 1.241 1.00 23.01 H new ATOM 0 HG2 MET A 9 3.872 -3.469 3.259 1.00 60.34 H new ATOM 0 HG3 MET A 9 2.490 -2.910 4.180 1.00 60.34 H new ATOM 0 HE1 MET A 9 2.155 -6.490 1.479 1.00 10.20 H new ATOM 0 HE2 MET A 9 3.325 -5.153 1.364 1.00 10.20 H new ATOM 0 HE3 MET A 9 3.726 -6.609 2.305 1.00 10.20 H new ATOM 190 N ILE A 10 3.311 -0.305 -0.431 1.00 11.43 N ATOM 191 CA ILE A 10 3.358 -0.093 -1.872 1.00 3.12 C ATOM 192 C ILE A 10 3.695 -1.386 -2.607 1.00 3.23 C ATOM 193 O ILE A 10 2.897 -1.889 -3.398 1.00 53.32 O ATOM 194 CB ILE A 10 4.394 0.983 -2.249 1.00 21.00 C ATOM 195 CG1 ILE A 10 3.806 2.381 -2.045 1.00 52.24 C ATOM 196 CG2 ILE A 10 4.849 0.799 -3.689 1.00 64.13 C ATOM 197 CD1 ILE A 10 2.636 2.684 -2.956 1.00 62.14 C ATOM 0 H ILE A 10 3.485 0.533 0.124 1.00 11.43 H new ATOM 0 HA ILE A 10 2.367 0.246 -2.174 1.00 3.12 H new ATOM 0 HB ILE A 10 5.262 0.875 -1.598 1.00 21.00 H new ATOM 0 HG12 ILE A 10 3.485 2.483 -1.008 1.00 52.24 H new ATOM 0 HG13 ILE A 10 4.587 3.123 -2.211 1.00 52.24 H new ATOM 0 HG21 ILE A 10 5.581 1.567 -3.940 1.00 64.13 H new ATOM 0 HG22 ILE A 10 5.302 -0.186 -3.804 1.00 64.13 H new ATOM 0 HG23 ILE A 10 3.991 0.884 -4.355 1.00 64.13 H new ATOM 0 HD11 ILE A 10 2.270 3.691 -2.756 1.00 62.14 H new ATOM 0 HD12 ILE A 10 2.957 2.614 -3.995 1.00 62.14 H new ATOM 0 HD13 ILE A 10 1.837 1.965 -2.774 1.00 62.14 H new ATOM 209 N PHE A 11 4.882 -1.920 -2.340 1.00 70.21 N ATOM 210 CA PHE A 11 5.324 -3.157 -2.974 1.00 43.44 C ATOM 211 C PHE A 11 4.198 -4.185 -3.006 1.00 51.41 C ATOM 212 O PHE A 11 3.868 -4.726 -4.062 1.00 3.34 O ATOM 213 CB PHE A 11 6.534 -3.730 -2.235 1.00 62.51 C ATOM 214 CG PHE A 11 6.260 -4.047 -0.792 1.00 21.14 C ATOM 215 CD1 PHE A 11 6.089 -3.030 0.134 1.00 11.11 C ATOM 216 CD2 PHE A 11 6.171 -5.361 -0.362 1.00 63.41 C ATOM 217 CE1 PHE A 11 5.837 -3.318 1.462 1.00 54.54 C ATOM 218 CE2 PHE A 11 5.918 -5.656 0.965 1.00 43.23 C ATOM 219 CZ PHE A 11 5.751 -4.633 1.878 1.00 13.33 C ATOM 0 H PHE A 11 5.555 -1.516 -1.689 1.00 70.21 H new ATOM 0 HA PHE A 11 5.610 -2.927 -4.000 1.00 43.44 H new ATOM 0 HB2 PHE A 11 6.863 -4.637 -2.742 1.00 62.51 H new ATOM 0 HB3 PHE A 11 7.356 -3.017 -2.292 1.00 62.51 H new ATOM 0 HD1 PHE A 11 6.153 -2.000 -0.186 1.00 11.11 H new ATOM 0 HD2 PHE A 11 6.301 -6.165 -1.072 1.00 63.41 H new ATOM 0 HE1 PHE A 11 5.707 -2.516 2.174 1.00 54.54 H new ATOM 0 HE2 PHE A 11 5.851 -6.685 1.287 1.00 43.23 H new ATOM 0 HZ PHE A 11 5.554 -4.860 2.915 1.00 13.33 H new ATOM 229 N ILE A 12 3.614 -4.451 -1.843 1.00 61.02 N ATOM 230 CA ILE A 12 2.526 -5.414 -1.737 1.00 32.21 C ATOM 231 C ILE A 12 1.602 -5.073 -0.573 1.00 34.12 C ATOM 232 O ILE A 12 0.392 -4.926 -0.748 1.00 33.10 O ATOM 233 CB ILE A 12 3.057 -6.848 -1.553 1.00 44.45 C ATOM 234 CG1 ILE A 12 3.627 -7.375 -2.872 1.00 74.43 C ATOM 235 CG2 ILE A 12 1.953 -7.760 -1.043 1.00 73.34 C ATOM 236 CD1 ILE A 12 5.107 -7.115 -3.039 1.00 65.51 C ATOM 0 H ILE A 12 3.877 -4.013 -0.960 1.00 61.02 H new ATOM 0 HA ILE A 12 1.966 -5.361 -2.671 1.00 32.21 H new ATOM 0 HB ILE A 12 3.857 -6.833 -0.813 1.00 44.45 H new ATOM 0 HG12 ILE A 12 3.446 -8.448 -2.933 1.00 74.43 H new ATOM 0 HG13 ILE A 12 3.090 -6.913 -3.700 1.00 74.43 H new ATOM 0 HG21 ILE A 12 2.344 -8.770 -0.918 1.00 73.34 H new ATOM 0 HG22 ILE A 12 1.590 -7.390 -0.084 1.00 73.34 H new ATOM 0 HG23 ILE A 12 1.133 -7.775 -1.761 1.00 73.34 H new ATOM 0 HD11 ILE A 12 5.441 -7.516 -3.996 1.00 65.51 H new ATOM 0 HD12 ILE A 12 5.293 -6.041 -3.010 1.00 65.51 H new ATOM 0 HD13 ILE A 12 5.655 -7.600 -2.231 1.00 65.51 H new