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+ -141:sc= 0.0191 (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 175:sc= -0.489 (180deg=-0.622) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -9.820 -5.824 -0.050 1.00 3.00 N ATOM 2 CA TYR A 1 -8.417 -5.425 -0.049 1.00 34.33 C ATOM 3 C TYR A 1 -7.861 -5.389 1.371 1.00 50.30 C ATOM 4 O TYR A 1 -8.613 -5.414 2.345 1.00 30.22 O ATOM 5 CB TYR A 1 -8.255 -4.054 -0.708 1.00 21.10 C ATOM 6 CG TYR A 1 -8.050 -2.928 0.280 1.00 74.25 C ATOM 7 CD1 TYR A 1 -6.798 -2.682 0.833 1.00 35.01 C ATOM 8 CD2 TYR A 1 -9.106 -2.109 0.659 1.00 22.53 C ATOM 9 CE1 TYR A 1 -6.607 -1.656 1.737 1.00 3.42 C ATOM 10 CE2 TYR A 1 -8.923 -1.079 1.562 1.00 12.51 C ATOM 11 CZ TYR A 1 -7.672 -0.856 2.097 1.00 24.22 C ATOM 12 OH TYR A 1 -7.484 0.169 2.996 1.00 20.22 O ATOM 0 H1 TYR A 1 -10.002 -6.450 -0.860 1.00 3.00 H new ATOM 0 H2 TYR A 1 -10.038 -6.328 0.833 1.00 3.00 H new ATOM 0 H3 TYR A 1 -10.421 -4.979 -0.123 1.00 3.00 H new ATOM 0 HA TYR A 1 -7.855 -6.164 -0.620 1.00 34.33 H new ATOM 0 HB2 TYR A 1 -7.406 -4.086 -1.391 1.00 21.10 H new ATOM 0 HB3 TYR A 1 -9.139 -3.842 -1.309 1.00 21.10 H new ATOM 0 HD1 TYR A 1 -5.961 -3.304 0.551 1.00 35.01 H new ATOM 0 HD2 TYR A 1 -10.087 -2.280 0.241 1.00 22.53 H new ATOM 0 HE1 TYR A 1 -5.629 -1.481 2.160 1.00 3.42 H new ATOM 0 HE2 TYR A 1 -9.755 -0.452 1.847 1.00 12.51 H new ATOM 0 HH TYR A 1 -8.333 0.637 3.141 1.00 20.22 H new ATOM 22 N VAL A 2 -6.538 -5.328 1.480 1.00 65.05 N ATOM 23 CA VAL A 2 -5.879 -5.286 2.780 1.00 44.20 C ATOM 24 C VAL A 2 -6.299 -4.051 3.569 1.00 2.20 C ATOM 25 O VAL A 2 -7.427 -3.573 3.441 1.00 52.12 O ATOM 26 CB VAL A 2 -4.346 -5.291 2.633 1.00 41.12 C ATOM 27 CG1 VAL A 2 -3.840 -3.904 2.261 1.00 33.24 C ATOM 28 CG2 VAL A 2 -3.690 -5.781 3.915 1.00 44.34 C ATOM 0 H VAL A 2 -5.901 -5.307 0.684 1.00 65.05 H new ATOM 0 HA VAL A 2 -6.187 -6.181 3.320 1.00 44.20 H new ATOM 0 HB VAL A 2 -4.077 -5.977 1.829 1.00 41.12 H new ATOM 0 HG11 VAL A 2 -2.755 -3.927 2.162 1.00 33.24 H new ATOM 0 HG12 VAL A 2 -4.285 -3.596 1.315 1.00 33.24 H new ATOM 0 HG13 VAL A 2 -4.118 -3.194 3.040 1.00 33.24 H new ATOM 0 HG21 VAL A 2 -2.607 -5.778 3.794 1.00 44.34 H new ATOM 0 HG22 VAL A 2 -3.964 -5.122 4.739 1.00 44.34 H new ATOM 0 HG23 VAL A 2 -4.028 -6.794 4.132 1.00 44.34 H new ATOM 38 N LEU A 3 -5.385 -3.539 4.385 1.00 23.02 N ATOM 39 CA LEU A 3 -5.660 -2.358 5.197 1.00 44.25 C ATOM 40 C LEU A 3 -4.610 -1.277 4.959 1.00 55.52 C ATOM 41 O LEU A 3 -4.877 -0.088 5.135 1.00 23.30 O ATOM 42 CB LEU A 3 -5.697 -2.730 6.679 1.00 62.52 C ATOM 43 CG LEU A 3 -4.351 -3.072 7.320 1.00 23.02 C ATOM 44 CD1 LEU A 3 -3.668 -4.198 6.559 1.00 14.33 C ATOM 45 CD2 LEU A 3 -3.457 -1.841 7.371 1.00 70.42 C ATOM 0 H LEU A 3 -4.447 -3.922 4.502 1.00 23.02 H new ATOM 0 HA LEU A 3 -6.633 -1.965 4.903 1.00 44.25 H new ATOM 0 HB2 LEU A 3 -6.139 -1.900 7.230 1.00 62.52 H new ATOM 0 HB3 LEU A 3 -6.363 -3.584 6.802 1.00 62.52 H new ATOM 0 HG LEU A 3 -4.531 -3.408 8.341 1.00 23.02 H new ATOM 0 HD11 LEU A 3 -2.712 -4.428 7.029 1.00 14.33 H new ATOM 0 HD12 LEU A 3 -4.302 -5.084 6.574 1.00 14.33 H new ATOM 0 HD13 LEU A 3 -3.500 -3.890 5.527 1.00 14.33 H new ATOM 0 HD21 LEU A 3 -2.504 -2.103 7.830 1.00 70.42 H new ATOM 0 HD22 LEU A 3 -3.284 -1.475 6.359 1.00 70.42 H new ATOM 0 HD23 LEU A 3 -3.942 -1.063 7.961 1.00 70.42 H new ATOM 57 N TRP A 4 -3.416 -1.698 4.555 1.00 14.33 N ATOM 58 CA TRP A 4 -2.327 -0.765 4.289 1.00 21.21 C ATOM 59 C TRP A 4 -1.891 -0.838 2.830 1.00 12.23 C ATOM 60 O TRP A 4 -0.717 -0.648 2.512 1.00 74.02 O ATOM 61 CB TRP A 4 -1.139 -1.065 5.205 1.00 44.44 C ATOM 62 CG TRP A 4 -0.969 -2.525 5.501 1.00 12.53 C ATOM 63 CD1 TRP A 4 -0.843 -3.102 6.732 1.00 40.51 C ATOM 64 CD2 TRP A 4 -0.907 -3.591 4.547 1.00 25.22 C ATOM 65 NE1 TRP A 4 -0.705 -4.462 6.602 1.00 15.40 N ATOM 66 CE2 TRP A 4 -0.742 -4.788 5.272 1.00 14.54 C ATOM 67 CE3 TRP A 4 -0.977 -3.651 3.153 1.00 62.44 C ATOM 68 CZ2 TRP A 4 -0.645 -6.028 4.647 1.00 14.31 C ATOM 69 CZ3 TRP A 4 -0.879 -4.882 2.534 1.00 71.03 C ATOM 70 CH2 TRP A 4 -0.716 -6.057 3.280 1.00 73.11 C ATOM 0 H TRP A 4 -3.178 -2.678 4.405 1.00 14.33 H new ATOM 0 HA TRP A 4 -2.688 0.244 4.490 1.00 21.21 H new ATOM 0 HB2 TRP A 4 -0.228 -0.687 4.741 1.00 44.44 H new ATOM 0 HB3 TRP A 4 -1.267 -0.524 6.143 1.00 44.44 H new ATOM 0 HD1 TRP A 4 -0.851 -2.567 7.670 1.00 40.51 H new ATOM 0 HE1 TRP A 4 -0.593 -5.123 7.371 1.00 15.40 H new ATOM 0 HE3 TRP A 4 -1.105 -2.751 2.570 1.00 62.44 H new ATOM 0 HZ2 TRP A 4 -0.518 -6.935 5.220 1.00 14.31 H new ATOM 0 HZ3 TRP A 4 -0.929 -4.940 1.457 1.00 71.03 H new ATOM 0 HH2 TRP A 4 -0.645 -7.004 2.766 1.00 73.11 H new ATOM 81 N LYS A 5 -2.844 -1.112 1.946 1.00 34.54 N ATOM 82 CA LYS A 5 -2.560 -1.209 0.519 1.00 22.12 C ATOM 83 C LYS A 5 -2.228 0.161 -0.063 1.00 42.42 C ATOM 84 O LYS A 5 -1.622 0.263 -1.130 1.00 12.34 O ATOM 85 CB LYS A 5 -3.756 -1.812 -0.221 1.00 61.11 C ATOM 86 CG LYS A 5 -3.694 -1.629 -1.728 1.00 73.51 C ATOM 87 CD LYS A 5 -4.422 -0.370 -2.167 1.00 24.25 C ATOM 88 CE LYS A 5 -4.902 -0.478 -3.606 1.00 4.22 C ATOM 89 NZ LYS A 5 -3.818 -0.164 -4.577 1.00 71.12 N ATOM 0 H LYS A 5 -3.821 -1.271 2.193 1.00 34.54 H new ATOM 0 HA LYS A 5 -1.695 -1.860 0.390 1.00 22.12 H new ATOM 0 HB2 LYS A 5 -3.813 -2.877 0.005 1.00 61.11 H new ATOM 0 HB3 LYS A 5 -4.672 -1.356 0.155 1.00 61.11 H new ATOM 0 HG2 LYS A 5 -2.653 -1.578 -2.047 1.00 73.51 H new ATOM 0 HG3 LYS A 5 -4.136 -2.496 -2.219 1.00 73.51 H new ATOM 0 HD2 LYS A 5 -5.274 -0.193 -1.510 1.00 24.25 H new ATOM 0 HD3 LYS A 5 -3.759 0.489 -2.067 1.00 24.25 H new ATOM 0 HE2 LYS A 5 -5.274 -1.486 -3.790 1.00 4.22 H new ATOM 0 HE3 LYS A 5 -5.738 0.204 -3.762 1.00 4.22 H new ATOM 0 HZ1 LYS A 5 -4.185 -0.249 -5.546 1.00 71.12 H new ATOM 0 HZ2 LYS A 5 -3.480 0.807 -4.418 1.00 71.12 H new ATOM 0 HZ3 LYS A 5 -3.030 -0.830 -4.446 1.00 71.12 H new ATOM 103 N ARG A 6 -2.626 1.213 0.646 1.00 50.31 N ATOM 104 CA ARG A 6 -2.369 2.577 0.199 1.00 24.44 C ATOM 105 C ARG A 6 -0.925 2.734 -0.268 1.00 21.21 C ATOM 106 O ARG A 6 -0.641 2.702 -1.464 1.00 15.42 O ATOM 107 CB ARG A 6 -2.663 3.569 1.326 1.00 24.12 C ATOM 108 CG ARG A 6 -2.512 2.973 2.717 1.00 51.33 C ATOM 109 CD ARG A 6 -2.131 4.033 3.738 1.00 4.31 C ATOM 110 NE ARG A 6 -2.414 3.603 5.105 1.00 30.44 N ATOM 111 CZ ARG A 6 -3.626 3.630 5.648 1.00 31.51 C ATOM 112 NH1 ARG A 6 -4.663 4.065 4.944 1.00 71.45 N ATOM 113 NH2 ARG A 6 -3.804 3.221 6.898 1.00 43.10 N ATOM 0 H ARG A 6 -3.127 1.147 1.532 1.00 50.31 H new ATOM 0 HA ARG A 6 -3.029 2.787 -0.643 1.00 24.44 H new ATOM 0 HB2 ARG A 6 -1.992 4.423 1.231 1.00 24.12 H new ATOM 0 HB3 ARG A 6 -3.679 3.947 1.210 1.00 24.12 H new ATOM 0 HG2 ARG A 6 -3.447 2.499 3.015 1.00 51.33 H new ATOM 0 HG3 ARG A 6 -1.751 2.193 2.699 1.00 51.33 H new ATOM 0 HD2 ARG A 6 -1.070 4.263 3.643 1.00 4.31 H new ATOM 0 HD3 ARG A 6 -2.677 4.953 3.527 1.00 4.31 H new ATOM 0 HE ARG A 6 -1.638 3.263 5.674 1.00 30.44 H new ATOM 0 HH11 ARG A 6 -4.531 4.380 3.983 1.00 71.45 H new ATOM 0 HH12 ARG A 6 -5.592 4.084 5.364 1.00 71.45 H new ATOM 0 HH21 ARG A 6 -3.010 2.885 7.443 1.00 43.10 H new ATOM 0 HH22 ARG A 6 -4.735 3.242 7.314 1.00 43.10 H new ATOM 127 N LYS A 7 -0.016 2.905 0.686 1.00 3.11 N ATOM 128 CA LYS A 7 1.399 3.067 0.375 1.00 74.32 C ATOM 129 C LYS A 7 2.266 2.303 1.371 1.00 42.02 C ATOM 130 O LYS A 7 3.370 1.868 1.042 1.00 45.20 O ATOM 131 CB LYS A 7 1.778 4.549 0.383 1.00 20.42 C ATOM 132 CG LYS A 7 0.884 5.411 -0.492 1.00 61.31 C ATOM 133 CD LYS A 7 0.031 6.352 0.341 1.00 0.13 C ATOM 134 CE LYS A 7 0.887 7.333 1.129 1.00 73.23 C ATOM 135 NZ LYS A 7 0.137 8.572 1.473 1.00 2.11 N ATOM 0 H LYS A 7 -0.235 2.935 1.682 1.00 3.11 H new ATOM 0 HA LYS A 7 1.576 2.659 -0.620 1.00 74.32 H new ATOM 0 HB2 LYS A 7 1.737 4.920 1.407 1.00 20.42 H new ATOM 0 HB3 LYS A 7 2.810 4.653 0.048 1.00 20.42 H new ATOM 0 HG2 LYS A 7 1.498 5.989 -1.183 1.00 61.31 H new ATOM 0 HG3 LYS A 7 0.240 4.773 -1.096 1.00 61.31 H new ATOM 0 HD2 LYS A 7 -0.648 6.902 -0.311 1.00 0.13 H new ATOM 0 HD3 LYS A 7 -0.586 5.773 1.028 1.00 0.13 H new ATOM 0 HE2 LYS A 7 1.238 6.855 2.044 1.00 73.23 H new ATOM 0 HE3 LYS A 7 1.771 7.593 0.546 1.00 73.23 H new ATOM 0 HZ1 LYS A 7 0.755 9.214 2.009 1.00 2.11 H new ATOM 0 HZ2 LYS A 7 -0.176 9.042 0.600 1.00 2.11 H new ATOM 0 HZ3 LYS A 7 -0.692 8.327 2.051 1.00 2.11 H new ATOM 149 N ARG A 8 1.759 2.144 2.590 1.00 54.12 N ATOM 150 CA ARG A 8 2.488 1.432 3.633 1.00 2.34 C ATOM 151 C ARG A 8 3.070 0.128 3.097 1.00 61.35 C ATOM 152 O ARG A 8 4.112 -0.334 3.561 1.00 32.23 O ATOM 153 CB ARG A 8 1.567 1.143 4.820 1.00 51.24 C ATOM 154 CG ARG A 8 1.982 1.852 6.100 1.00 51.13 C ATOM 155 CD ARG A 8 1.438 3.271 6.152 1.00 51.22 C ATOM 156 NE ARG A 8 1.678 3.902 7.447 1.00 75.31 N ATOM 157 CZ ARG A 8 2.857 4.383 7.824 1.00 41.14 C ATOM 158 NH1 ARG A 8 3.899 4.307 7.008 1.00 74.33 N ATOM 159 NH2 ARG A 8 2.996 4.943 9.019 1.00 34.31 N ATOM 0 H ARG A 8 0.847 2.498 2.879 1.00 54.12 H new ATOM 0 HA ARG A 8 3.310 2.066 3.965 1.00 2.34 H new ATOM 0 HB2 ARG A 8 0.551 1.442 4.562 1.00 51.24 H new ATOM 0 HB3 ARG A 8 1.547 0.068 5.000 1.00 51.24 H new ATOM 0 HG2 ARG A 8 1.621 1.291 6.962 1.00 51.13 H new ATOM 0 HG3 ARG A 8 3.070 1.875 6.168 1.00 51.13 H new ATOM 0 HD2 ARG A 8 1.903 3.867 5.367 1.00 51.22 H new ATOM 0 HD3 ARG A 8 0.367 3.256 5.949 1.00 51.22 H new ATOM 0 HE ARG A 8 0.897 3.977 8.098 1.00 75.31 H new ATOM 0 HH11 ARG A 8 3.796 3.878 6.088 1.00 74.33 H new ATOM 0 HH12 ARG A 8 4.803 4.677 7.300 1.00 74.33 H new ATOM 0 HH21 ARG A 8 2.197 5.004 9.650 1.00 34.31 H new ATOM 0 HH22 ARG A 8 3.902 5.312 9.307 1.00 34.31 H new ATOM 173 N MET A 9 2.389 -0.460 2.119 1.00 54.45 N ATOM 174 CA MET A 9 2.840 -1.711 1.519 1.00 24.32 C ATOM 175 C MET A 9 2.990 -1.567 0.008 1.00 42.32 C ATOM 176 O MET A 9 2.736 -2.509 -0.743 1.00 62.44 O ATOM 177 CB MET A 9 1.857 -2.838 1.841 1.00 32.21 C ATOM 178 CG MET A 9 2.235 -3.640 3.076 1.00 72.52 C ATOM 179 SD MET A 9 2.294 -2.630 4.569 1.00 53.00 S ATOM 180 CE MET A 9 3.997 -2.867 5.070 1.00 62.03 C ATOM 0 H MET A 9 1.524 -0.091 1.725 1.00 54.45 H new ATOM 0 HA MET A 9 3.815 -1.957 1.940 1.00 24.32 H new ATOM 0 HB2 MET A 9 0.864 -2.413 1.984 1.00 32.21 H new ATOM 0 HB3 MET A 9 1.796 -3.511 0.986 1.00 32.21 H new ATOM 0 HG2 MET A 9 1.515 -4.446 3.216 1.00 72.52 H new ATOM 0 HG3 MET A 9 3.208 -4.106 2.918 1.00 72.52 H new ATOM 0 HE1 MET A 9 4.214 -2.234 5.931 1.00 62.03 H new ATOM 0 HE2 MET A 9 4.155 -3.912 5.338 1.00 62.03 H new ATOM 0 HE3 MET A 9 4.659 -2.599 4.247 1.00 62.03 H new ATOM 190 N ILE A 10 3.403 -0.383 -0.430 1.00 51.35 N ATOM 191 CA ILE A 10 3.587 -0.117 -1.852 1.00 63.41 C ATOM 192 C ILE A 10 3.922 -1.397 -2.612 1.00 25.21 C ATOM 193 O ILE A 10 3.223 -1.774 -3.551 1.00 35.31 O ATOM 194 CB ILE A 10 4.704 0.916 -2.092 1.00 63.02 C ATOM 195 CG1 ILE A 10 4.139 2.336 -2.023 1.00 1.21 C ATOM 196 CG2 ILE A 10 5.373 0.670 -3.436 1.00 63.24 C ATOM 197 CD1 ILE A 10 3.198 2.667 -3.160 1.00 21.34 C ATOM 0 H ILE A 10 3.617 0.407 0.178 1.00 51.35 H new ATOM 0 HA ILE A 10 2.644 0.287 -2.222 1.00 63.41 H new ATOM 0 HB ILE A 10 5.455 0.806 -1.309 1.00 63.02 H new ATOM 0 HG12 ILE A 10 3.612 2.463 -1.077 1.00 1.21 H new ATOM 0 HG13 ILE A 10 4.965 3.048 -2.026 1.00 1.21 H new ATOM 0 HG21 ILE A 10 6.160 1.408 -3.591 1.00 63.24 H new ATOM 0 HG22 ILE A 10 5.806 -0.330 -3.449 1.00 63.24 H new ATOM 0 HG23 ILE A 10 4.633 0.756 -4.232 1.00 63.24 H new ATOM 0 HD11 ILE A 10 2.836 3.689 -3.047 1.00 21.34 H new ATOM 0 HD12 ILE A 10 3.726 2.572 -4.109 1.00 21.34 H new ATOM 0 HD13 ILE A 10 2.353 1.979 -3.145 1.00 21.34 H new ATOM 209 N PHE A 11 4.996 -2.060 -2.197 1.00 31.30 N ATOM 210 CA PHE A 11 5.423 -3.299 -2.837 1.00 43.24 C ATOM 211 C PHE A 11 4.246 -4.253 -3.016 1.00 42.00 C ATOM 212 O PHE A 11 3.975 -4.720 -4.123 1.00 11.30 O ATOM 213 CB PHE A 11 6.520 -3.973 -2.010 1.00 12.32 C ATOM 214 CG PHE A 11 6.084 -4.337 -0.620 1.00 42.10 C ATOM 215 CD1 PHE A 11 5.914 -3.358 0.346 1.00 64.44 C ATOM 216 CD2 PHE A 11 5.843 -5.658 -0.278 1.00 74.15 C ATOM 217 CE1 PHE A 11 5.514 -3.691 1.627 1.00 41.55 C ATOM 218 CE2 PHE A 11 5.442 -5.997 1.001 1.00 41.40 C ATOM 219 CZ PHE A 11 5.276 -5.010 1.954 1.00 74.45 C ATOM 0 H PHE A 11 5.586 -1.761 -1.421 1.00 31.30 H new ATOM 0 HA PHE A 11 5.820 -3.052 -3.822 1.00 43.24 H new ATOM 0 HB2 PHE A 11 6.851 -4.874 -2.526 1.00 12.32 H new ATOM 0 HB3 PHE A 11 7.380 -3.306 -1.950 1.00 12.32 H new ATOM 0 HD1 PHE A 11 6.096 -2.323 0.095 1.00 64.44 H new ATOM 0 HD2 PHE A 11 5.970 -6.433 -1.020 1.00 74.15 H new ATOM 0 HE1 PHE A 11 5.388 -2.919 2.371 1.00 41.55 H new ATOM 0 HE2 PHE A 11 5.259 -7.031 1.255 1.00 41.40 H new ATOM 0 HZ PHE A 11 4.960 -5.271 2.953 1.00 74.45 H new ATOM 229 N ILE A 12 3.552 -4.538 -1.920 1.00 72.52 N ATOM 230 CA ILE A 12 2.404 -5.436 -1.956 1.00 74.42 C ATOM 231 C ILE A 12 1.414 -5.107 -0.844 1.00 40.05 C ATOM 232 O ILE A 12 0.204 -5.065 -1.068 1.00 3.32 O ATOM 233 CB ILE A 12 2.837 -6.909 -1.823 1.00 12.33 C ATOM 234 CG1 ILE A 12 3.473 -7.396 -3.126 1.00 50.22 C ATOM 235 CG2 ILE A 12 1.646 -7.780 -1.452 1.00 4.03 C ATOM 236 CD1 ILE A 12 4.977 -7.230 -3.163 1.00 32.12 C ATOM 0 H ILE A 12 3.764 -4.161 -0.996 1.00 72.52 H new ATOM 0 HA ILE A 12 1.922 -5.293 -2.923 1.00 74.42 H new ATOM 0 HB ILE A 12 3.579 -6.983 -1.028 1.00 12.33 H new ATOM 0 HG12 ILE A 12 3.228 -8.448 -3.269 1.00 50.22 H new ATOM 0 HG13 ILE A 12 3.035 -6.850 -3.961 1.00 50.22 H new ATOM 0 HG21 ILE A 12 1.968 -8.817 -1.362 1.00 4.03 H new ATOM 0 HG22 ILE A 12 1.232 -7.445 -0.501 1.00 4.03 H new ATOM 0 HG23 ILE A 12 0.883 -7.703 -2.227 1.00 4.03 H new ATOM 0 HD11 ILE A 12 5.360 -7.596 -4.116 1.00 32.12 H new ATOM 0 HD12 ILE A 12 5.230 -6.176 -3.051 1.00 32.12 H new ATOM 0 HD13 ILE A 12 5.426 -7.799 -2.349 1.00 32.12 H new