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+ -141:sc= 0.0178 (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+ -135:sc= -0.726 (180deg=-2.12) USER MOD Single : A 9 MET CE :methyl -134:sc= -8.15! (180deg=-17.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -9.767 -5.692 -0.320 1.00 3.00 N ATOM 2 CA TYR A 1 -8.359 -5.313 -0.305 1.00 34.33 C ATOM 3 C TYR A 1 -7.801 -5.345 1.115 1.00 60.33 C ATOM 4 O TYR A 1 -8.552 -5.386 2.089 1.00 35.41 O ATOM 5 CB TYR A 1 -8.178 -3.917 -0.905 1.00 25.45 C ATOM 6 CG TYR A 1 -7.936 -2.841 0.130 1.00 73.15 C ATOM 7 CD1 TYR A 1 -6.675 -2.653 0.682 1.00 2.21 C ATOM 8 CD2 TYR A 1 -8.968 -2.013 0.554 1.00 30.42 C ATOM 9 CE1 TYR A 1 -6.449 -1.671 1.627 1.00 40.50 C ATOM 10 CE2 TYR A 1 -8.751 -1.028 1.497 1.00 71.21 C ATOM 11 CZ TYR A 1 -7.490 -0.861 2.031 1.00 25.23 C ATOM 12 OH TYR A 1 -7.271 0.118 2.973 1.00 51.12 O ATOM 0 H1 TYR A 1 -9.959 -6.280 -1.156 1.00 3.00 H new ATOM 0 H2 TYR A 1 -9.991 -6.230 0.541 1.00 3.00 H new ATOM 0 H3 TYR A 1 -10.357 -4.836 -0.356 1.00 3.00 H new ATOM 0 HA TYR A 1 -7.809 -6.035 -0.909 1.00 34.33 H new ATOM 0 HB2 TYR A 1 -7.339 -3.936 -1.601 1.00 25.45 H new ATOM 0 HB3 TYR A 1 -9.066 -3.661 -1.483 1.00 25.45 H new ATOM 0 HD1 TYR A 1 -5.858 -3.285 0.367 1.00 2.21 H new ATOM 0 HD2 TYR A 1 -9.957 -2.142 0.139 1.00 30.42 H new ATOM 0 HE1 TYR A 1 -5.463 -1.538 2.047 1.00 40.50 H new ATOM 0 HE2 TYR A 1 -9.564 -0.392 1.815 1.00 71.21 H new ATOM 0 HH TYR A 1 -8.107 0.599 3.145 1.00 51.12 H new ATOM 22 N VAL A 2 -6.477 -5.326 1.224 1.00 74.34 N ATOM 23 CA VAL A 2 -5.815 -5.351 2.522 1.00 3.05 C ATOM 24 C VAL A 2 -6.204 -4.138 3.360 1.00 32.45 C ATOM 25 O VAL A 2 -7.321 -3.630 3.255 1.00 11.51 O ATOM 26 CB VAL A 2 -4.283 -5.386 2.372 1.00 22.25 C ATOM 27 CG1 VAL A 2 -3.744 -3.997 2.069 1.00 73.33 C ATOM 28 CG2 VAL A 2 -3.638 -5.956 3.626 1.00 4.14 C ATOM 0 H VAL A 2 -5.841 -5.293 0.427 1.00 74.34 H new ATOM 0 HA VAL A 2 -6.144 -6.260 3.026 1.00 3.05 H new ATOM 0 HB VAL A 2 -4.032 -6.037 1.534 1.00 22.25 H new ATOM 0 HG11 VAL A 2 -2.660 -4.042 1.966 1.00 73.33 H new ATOM 0 HG12 VAL A 2 -4.182 -3.632 1.140 1.00 73.33 H new ATOM 0 HG13 VAL A 2 -4.004 -3.320 2.883 1.00 73.33 H new ATOM 0 HG21 VAL A 2 -2.555 -5.973 3.502 1.00 4.14 H new ATOM 0 HG22 VAL A 2 -3.896 -5.333 4.483 1.00 4.14 H new ATOM 0 HG23 VAL A 2 -4.000 -6.970 3.793 1.00 4.14 H new ATOM 38 N LEU A 3 -5.277 -3.679 4.193 1.00 61.23 N ATOM 39 CA LEU A 3 -5.523 -2.525 5.050 1.00 64.03 C ATOM 40 C LEU A 3 -4.432 -1.473 4.872 1.00 5.43 C ATOM 41 O LEU A 3 -4.657 -0.286 5.105 1.00 43.33 O ATOM 42 CB LEU A 3 -5.595 -2.958 6.515 1.00 20.11 C ATOM 43 CG LEU A 3 -4.274 -3.390 7.153 1.00 3.15 C ATOM 44 CD1 LEU A 3 -3.628 -4.504 6.345 1.00 34.24 C ATOM 45 CD2 LEU A 3 -3.330 -2.203 7.279 1.00 51.22 C ATOM 0 H LEU A 3 -4.348 -4.088 4.293 1.00 61.23 H new ATOM 0 HA LEU A 3 -6.478 -2.086 4.761 1.00 64.03 H new ATOM 0 HB2 LEU A 3 -6.004 -2.132 7.097 1.00 20.11 H new ATOM 0 HB3 LEU A 3 -6.301 -3.784 6.594 1.00 20.11 H new ATOM 0 HG LEU A 3 -4.483 -3.771 8.153 1.00 3.15 H new ATOM 0 HD11 LEU A 3 -2.689 -4.797 6.815 1.00 34.24 H new ATOM 0 HD12 LEU A 3 -4.299 -5.362 6.307 1.00 34.24 H new ATOM 0 HD13 LEU A 3 -3.432 -4.152 5.332 1.00 34.24 H new ATOM 0 HD21 LEU A 3 -2.395 -2.529 7.735 1.00 51.22 H new ATOM 0 HD22 LEU A 3 -3.128 -1.792 6.290 1.00 51.22 H new ATOM 0 HD23 LEU A 3 -3.790 -1.437 7.903 1.00 51.22 H new ATOM 57 N TRP A 4 -3.251 -1.918 4.458 1.00 72.14 N ATOM 58 CA TRP A 4 -2.126 -1.015 4.247 1.00 43.40 C ATOM 59 C TRP A 4 -1.678 -1.034 2.790 1.00 53.53 C ATOM 60 O TRP A 4 -0.490 -0.904 2.493 1.00 71.24 O ATOM 61 CB TRP A 4 -0.958 -1.399 5.157 1.00 23.11 C ATOM 62 CG TRP A 4 -0.850 -2.875 5.392 1.00 24.14 C ATOM 63 CD1 TRP A 4 -0.776 -3.510 6.600 1.00 34.51 C ATOM 64 CD2 TRP A 4 -0.803 -3.901 4.394 1.00 3.22 C ATOM 65 NE1 TRP A 4 -0.686 -4.868 6.412 1.00 44.12 N ATOM 66 CE2 TRP A 4 -0.701 -5.134 5.068 1.00 64.32 C ATOM 67 CE3 TRP A 4 -0.839 -3.898 2.998 1.00 70.35 C ATOM 68 CZ2 TRP A 4 -0.632 -6.349 4.391 1.00 13.34 C ATOM 69 CZ3 TRP A 4 -0.771 -5.105 2.327 1.00 33.13 C ATOM 70 CH2 TRP A 4 -0.670 -6.317 3.023 1.00 43.20 C ATOM 0 H TRP A 4 -3.048 -2.898 4.262 1.00 72.14 H new ATOM 0 HA TRP A 4 -2.453 -0.005 4.494 1.00 43.40 H new ATOM 0 HB2 TRP A 4 -0.029 -1.040 4.715 1.00 23.11 H new ATOM 0 HB3 TRP A 4 -1.072 -0.893 6.116 1.00 23.11 H new ATOM 0 HD1 TRP A 4 -0.787 -3.017 7.561 1.00 34.51 H new ATOM 0 HE1 TRP A 4 -0.619 -5.565 7.153 1.00 44.12 H new ATOM 0 HE3 TRP A 4 -0.919 -2.969 2.452 1.00 70.35 H new ATOM 0 HZ2 TRP A 4 -0.551 -7.284 4.926 1.00 13.34 H new ATOM 0 HZ3 TRP A 4 -0.796 -5.114 1.247 1.00 33.13 H new ATOM 0 HH2 TRP A 4 -0.621 -7.243 2.470 1.00 43.20 H new ATOM 81 N LYS A 5 -2.635 -1.196 1.883 1.00 13.33 N ATOM 82 CA LYS A 5 -2.341 -1.231 0.456 1.00 51.35 C ATOM 83 C LYS A 5 -2.103 0.176 -0.085 1.00 74.11 C ATOM 84 O LYS A 5 -1.523 0.349 -1.157 1.00 63.34 O ATOM 85 CB LYS A 5 -3.489 -1.895 -0.308 1.00 44.01 C ATOM 86 CG LYS A 5 -3.047 -3.054 -1.183 1.00 34.51 C ATOM 87 CD LYS A 5 -4.218 -3.945 -1.560 1.00 32.53 C ATOM 88 CE LYS A 5 -4.001 -4.609 -2.912 1.00 13.51 C ATOM 89 NZ LYS A 5 -5.091 -4.279 -3.873 1.00 62.04 N ATOM 0 H LYS A 5 -3.623 -1.305 2.112 1.00 13.33 H new ATOM 0 HA LYS A 5 -1.432 -1.816 0.313 1.00 51.35 H new ATOM 0 HB2 LYS A 5 -4.231 -2.252 0.406 1.00 44.01 H new ATOM 0 HB3 LYS A 5 -3.980 -1.147 -0.931 1.00 44.01 H new ATOM 0 HG2 LYS A 5 -2.575 -2.669 -2.087 1.00 34.51 H new ATOM 0 HG3 LYS A 5 -2.295 -3.642 -0.657 1.00 34.51 H new ATOM 0 HD2 LYS A 5 -4.355 -4.710 -0.796 1.00 32.53 H new ATOM 0 HD3 LYS A 5 -5.133 -3.353 -1.587 1.00 32.53 H new ATOM 0 HE2 LYS A 5 -3.044 -4.289 -3.324 1.00 13.51 H new ATOM 0 HE3 LYS A 5 -3.947 -5.690 -2.781 1.00 13.51 H new ATOM 0 HZ1 LYS A 5 -4.907 -4.750 -4.782 1.00 62.04 H new ATOM 0 HZ2 LYS A 5 -6.001 -4.607 -3.491 1.00 62.04 H new ATOM 0 HZ3 LYS A 5 -5.127 -3.250 -4.017 1.00 62.04 H new ATOM 103 N ARG A 6 -2.554 1.177 0.663 1.00 44.32 N ATOM 104 CA ARG A 6 -2.389 2.568 0.258 1.00 5.45 C ATOM 105 C ARG A 6 -0.970 2.824 -0.242 1.00 2.24 C ATOM 106 O ARG A 6 -0.745 2.994 -1.440 1.00 70.35 O ATOM 107 CB ARG A 6 -2.705 3.503 1.428 1.00 32.55 C ATOM 108 CG ARG A 6 -2.232 4.930 1.212 1.00 70.44 C ATOM 109 CD ARG A 6 -2.731 5.489 -0.112 1.00 64.54 C ATOM 110 NE ARG A 6 -4.151 5.221 -0.319 1.00 3.14 N ATOM 111 CZ ARG A 6 -4.763 5.363 -1.489 1.00 1.34 C ATOM 112 NH1 ARG A 6 -4.082 5.767 -2.552 1.00 22.31 N ATOM 113 NH2 ARG A 6 -6.059 5.101 -1.597 1.00 70.54 N ATOM 0 H ARG A 6 -3.037 1.051 1.553 1.00 44.32 H new ATOM 0 HA ARG A 6 -3.085 2.768 -0.557 1.00 5.45 H new ATOM 0 HB2 ARG A 6 -3.782 3.508 1.597 1.00 32.55 H new ATOM 0 HB3 ARG A 6 -2.242 3.109 2.332 1.00 32.55 H new ATOM 0 HG2 ARG A 6 -2.585 5.559 2.030 1.00 70.44 H new ATOM 0 HG3 ARG A 6 -1.143 4.960 1.233 1.00 70.44 H new ATOM 0 HD2 ARG A 6 -2.557 6.565 -0.140 1.00 64.54 H new ATOM 0 HD3 ARG A 6 -2.157 5.052 -0.929 1.00 64.54 H new ATOM 0 HE ARG A 6 -4.704 4.907 0.479 1.00 3.14 H new ATOM 0 HH11 ARG A 6 -3.085 5.970 -2.473 1.00 22.31 H new ATOM 0 HH12 ARG A 6 -4.554 5.875 -3.449 1.00 22.31 H new ATOM 0 HH21 ARG A 6 -6.586 4.790 -0.781 1.00 70.54 H new ATOM 0 HH22 ARG A 6 -6.528 5.210 -2.496 1.00 70.54 H new ATOM 127 N LYS A 7 -0.018 2.852 0.685 1.00 54.12 N ATOM 128 CA LYS A 7 1.378 3.088 0.339 1.00 62.41 C ATOM 129 C LYS A 7 2.309 2.403 1.336 1.00 55.23 C ATOM 130 O LYS A 7 3.404 1.969 0.980 1.00 31.22 O ATOM 131 CB LYS A 7 1.670 4.589 0.301 1.00 51.20 C ATOM 132 CG LYS A 7 0.872 5.338 -0.753 1.00 24.40 C ATOM 133 CD LYS A 7 1.311 6.789 -0.859 1.00 75.54 C ATOM 134 CE LYS A 7 1.089 7.535 0.447 1.00 42.12 C ATOM 135 NZ LYS A 7 -0.358 7.669 0.770 1.00 4.10 N ATOM 0 H LYS A 7 -0.188 2.714 1.681 1.00 54.12 H new ATOM 0 HA LYS A 7 1.557 2.665 -0.649 1.00 62.41 H new ATOM 0 HB2 LYS A 7 1.455 5.017 1.280 1.00 51.20 H new ATOM 0 HB3 LYS A 7 2.733 4.739 0.114 1.00 51.20 H new ATOM 0 HG2 LYS A 7 0.994 4.849 -1.719 1.00 24.40 H new ATOM 0 HG3 LYS A 7 -0.189 5.295 -0.506 1.00 24.40 H new ATOM 0 HD2 LYS A 7 2.366 6.832 -1.129 1.00 75.54 H new ATOM 0 HD3 LYS A 7 0.757 7.280 -1.659 1.00 75.54 H new ATOM 0 HE2 LYS A 7 1.595 7.008 1.256 1.00 42.12 H new ATOM 0 HE3 LYS A 7 1.540 8.525 0.381 1.00 42.12 H new ATOM 0 HZ1 LYS A 7 -0.556 8.642 1.080 1.00 4.10 H new ATOM 0 HZ2 LYS A 7 -0.924 7.453 -0.075 1.00 4.10 H new ATOM 0 HZ3 LYS A 7 -0.607 7.006 1.531 1.00 4.10 H new ATOM 149 N ARG A 8 1.864 2.311 2.585 1.00 33.23 N ATOM 150 CA ARG A 8 2.657 1.679 3.633 1.00 10.32 C ATOM 151 C ARG A 8 3.284 0.381 3.133 1.00 13.31 C ATOM 152 O ARG A 8 4.364 -0.010 3.576 1.00 12.45 O ATOM 153 CB ARG A 8 1.787 1.398 4.860 1.00 72.54 C ATOM 154 CG ARG A 8 1.854 2.489 5.916 1.00 12.51 C ATOM 155 CD ARG A 8 1.375 3.825 5.369 1.00 23.00 C ATOM 156 NE ARG A 8 0.889 4.707 6.427 1.00 71.34 N ATOM 157 CZ ARG A 8 -0.303 4.582 6.999 1.00 70.23 C ATOM 158 NH1 ARG A 8 -1.127 3.615 6.617 1.00 53.13 N ATOM 159 NH2 ARG A 8 -0.673 5.424 7.955 1.00 35.00 N ATOM 0 H ARG A 8 0.960 2.666 2.896 1.00 33.23 H new ATOM 0 HA ARG A 8 3.457 2.365 3.912 1.00 10.32 H new ATOM 0 HB2 ARG A 8 0.752 1.276 4.541 1.00 72.54 H new ATOM 0 HB3 ARG A 8 2.097 0.453 5.306 1.00 72.54 H new ATOM 0 HG2 ARG A 8 1.243 2.205 6.773 1.00 12.51 H new ATOM 0 HG3 ARG A 8 2.879 2.588 6.274 1.00 12.51 H new ATOM 0 HD2 ARG A 8 2.192 4.313 4.837 1.00 23.00 H new ATOM 0 HD3 ARG A 8 0.579 3.655 4.644 1.00 23.00 H new ATOM 0 HE ARG A 8 1.499 5.461 6.744 1.00 71.34 H new ATOM 0 HH11 ARG A 8 -0.845 2.966 5.883 1.00 53.13 H new ATOM 0 HH12 ARG A 8 -2.042 3.521 7.058 1.00 53.13 H new ATOM 0 HH21 ARG A 8 -0.042 6.168 8.251 1.00 35.00 H new ATOM 0 HH22 ARG A 8 -1.589 5.327 8.394 1.00 35.00 H new ATOM 173 N MET A 9 2.599 -0.282 2.207 1.00 45.13 N ATOM 174 CA MET A 9 3.090 -1.535 1.646 1.00 25.34 C ATOM 175 C MET A 9 2.981 -1.531 0.125 1.00 13.12 C ATOM 176 O MET A 9 2.701 -2.560 -0.490 1.00 35.13 O ATOM 177 CB MET A 9 2.307 -2.718 2.221 1.00 2.01 C ATOM 178 CG MET A 9 2.959 -3.341 3.444 1.00 22.03 C ATOM 179 SD MET A 9 2.388 -5.023 3.755 1.00 35.55 S ATOM 180 CE MET A 9 2.956 -5.853 2.273 1.00 73.13 C ATOM 0 H MET A 9 1.703 0.027 1.830 1.00 45.13 H new ATOM 0 HA MET A 9 4.141 -1.637 1.917 1.00 25.34 H new ATOM 0 HB2 MET A 9 1.303 -2.385 2.485 1.00 2.01 H new ATOM 0 HB3 MET A 9 2.198 -3.480 1.450 1.00 2.01 H new ATOM 0 HG2 MET A 9 4.041 -3.348 3.310 1.00 22.03 H new ATOM 0 HG3 MET A 9 2.749 -2.723 4.317 1.00 22.03 H new ATOM 0 HE1 MET A 9 2.157 -6.480 1.878 1.00 73.13 H new ATOM 0 HE2 MET A 9 3.238 -5.111 1.526 1.00 73.13 H new ATOM 0 HE3 MET A 9 3.819 -6.474 2.512 1.00 73.13 H new ATOM 190 N ILE A 10 3.203 -0.366 -0.476 1.00 22.42 N ATOM 191 CA ILE A 10 3.131 -0.229 -1.925 1.00 15.52 C ATOM 192 C ILE A 10 3.384 -1.563 -2.617 1.00 75.41 C ATOM 193 O ILE A 10 2.513 -2.093 -3.309 1.00 50.22 O ATOM 194 CB ILE A 10 4.144 0.807 -2.445 1.00 44.12 C ATOM 195 CG1 ILE A 10 3.611 2.225 -2.235 1.00 53.33 C ATOM 196 CG2 ILE A 10 4.448 0.561 -3.914 1.00 72.31 C ATOM 197 CD1 ILE A 10 4.580 3.305 -2.663 1.00 1.33 C ATOM 0 H ILE A 10 3.434 0.496 0.018 1.00 22.42 H new ATOM 0 HA ILE A 10 2.123 0.113 -2.159 1.00 15.52 H new ATOM 0 HB ILE A 10 5.071 0.701 -1.881 1.00 44.12 H new ATOM 0 HG12 ILE A 10 2.681 2.341 -2.792 1.00 53.33 H new ATOM 0 HG13 ILE A 10 3.370 2.361 -1.181 1.00 53.33 H new ATOM 0 HG21 ILE A 10 5.166 1.302 -4.266 1.00 72.31 H new ATOM 0 HG22 ILE A 10 4.868 -0.437 -4.036 1.00 72.31 H new ATOM 0 HG23 ILE A 10 3.529 0.642 -4.494 1.00 72.31 H new ATOM 0 HD11 ILE A 10 4.135 4.284 -2.485 1.00 1.33 H new ATOM 0 HD12 ILE A 10 5.502 3.215 -2.088 1.00 1.33 H new ATOM 0 HD13 ILE A 10 4.802 3.195 -3.724 1.00 1.33 H new ATOM 209 N PHE A 11 4.583 -2.104 -2.427 1.00 24.10 N ATOM 210 CA PHE A 11 4.952 -3.379 -3.031 1.00 14.33 C ATOM 211 C PHE A 11 3.813 -4.387 -2.914 1.00 4.35 C ATOM 212 O PHE A 11 3.385 -4.975 -3.907 1.00 24.40 O ATOM 213 CB PHE A 11 6.213 -3.936 -2.368 1.00 70.10 C ATOM 214 CG PHE A 11 6.061 -4.172 -0.893 1.00 35.44 C ATOM 215 CD1 PHE A 11 5.983 -3.106 -0.012 1.00 23.21 C ATOM 216 CD2 PHE A 11 5.992 -5.461 -0.388 1.00 43.34 C ATOM 217 CE1 PHE A 11 5.843 -3.322 1.347 1.00 50.43 C ATOM 218 CE2 PHE A 11 5.853 -5.682 0.969 1.00 12.04 C ATOM 219 CZ PHE A 11 5.776 -4.610 1.838 1.00 75.33 C ATOM 0 H PHE A 11 5.316 -1.679 -1.859 1.00 24.10 H new ATOM 0 HA PHE A 11 5.153 -3.207 -4.088 1.00 14.33 H new ATOM 0 HB2 PHE A 11 6.484 -4.874 -2.852 1.00 70.10 H new ATOM 0 HB3 PHE A 11 7.037 -3.242 -2.534 1.00 70.10 H new ATOM 0 HD1 PHE A 11 6.032 -2.096 -0.390 1.00 23.21 H new ATOM 0 HD2 PHE A 11 6.048 -6.302 -1.063 1.00 43.34 H new ATOM 0 HE1 PHE A 11 5.786 -2.482 2.024 1.00 50.43 H new ATOM 0 HE2 PHE A 11 5.805 -6.691 1.350 1.00 12.04 H new ATOM 0 HZ PHE A 11 5.664 -4.780 2.899 1.00 75.33 H new ATOM 229 N ILE A 12 3.328 -4.581 -1.691 1.00 70.53 N ATOM 230 CA ILE A 12 2.239 -5.518 -1.443 1.00 31.15 C ATOM 231 C ILE A 12 1.423 -5.102 -0.223 1.00 73.12 C ATOM 232 O ILE A 12 0.624 -4.167 -0.288 1.00 2.23 O ATOM 233 CB ILE A 12 2.766 -6.950 -1.229 1.00 31.13 C ATOM 234 CG1 ILE A 12 3.213 -7.555 -2.561 1.00 61.31 C ATOM 235 CG2 ILE A 12 1.696 -7.816 -0.579 1.00 72.33 C ATOM 236 CD1 ILE A 12 4.678 -7.330 -2.865 1.00 72.03 C ATOM 0 H ILE A 12 3.672 -4.103 -0.858 1.00 70.53 H new ATOM 0 HA ILE A 12 1.602 -5.502 -2.327 1.00 31.15 H new ATOM 0 HB ILE A 12 3.627 -6.910 -0.562 1.00 31.13 H new ATOM 0 HG12 ILE A 12 3.013 -8.626 -2.550 1.00 61.31 H new ATOM 0 HG13 ILE A 12 2.614 -7.127 -3.365 1.00 61.31 H new ATOM 0 HG21 ILE A 12 2.083 -8.825 -0.434 1.00 72.33 H new ATOM 0 HG22 ILE A 12 1.421 -7.391 0.386 1.00 72.33 H new ATOM 0 HG23 ILE A 12 0.817 -7.853 -1.223 1.00 72.33 H new ATOM 0 HD11 ILE A 12 4.925 -7.786 -3.824 1.00 72.03 H new ATOM 0 HD12 ILE A 12 4.880 -6.260 -2.909 1.00 72.03 H new ATOM 0 HD13 ILE A 12 5.286 -7.782 -2.081 1.00 72.03 H new TER 248 ILE A 12