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+ -140:sc= 0.0193 (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 -134:sc= -8.14! (180deg=-17.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -9.767 -5.696 -0.322 1.00 3.00 N ATOM 2 CA TYR A 1 -8.359 -5.313 -0.307 1.00 34.33 C ATOM 3 C TYR A 1 -7.800 -5.347 1.112 1.00 34.02 C ATOM 4 O TYR A 1 -8.551 -5.389 2.087 1.00 35.11 O ATOM 5 CB TYR A 1 -8.183 -3.917 -0.905 1.00 45.31 C ATOM 6 CG TYR A 1 -7.940 -2.841 0.131 1.00 34.33 C ATOM 7 CD1 TYR A 1 -6.679 -2.652 0.683 1.00 55.04 C ATOM 8 CD2 TYR A 1 -8.972 -2.015 0.558 1.00 55.00 C ATOM 9 CE1 TYR A 1 -6.453 -1.672 1.629 1.00 20.02 C ATOM 10 CE2 TYR A 1 -8.755 -1.031 1.503 1.00 33.14 C ATOM 11 CZ TYR A 1 -7.494 -0.864 2.037 1.00 35.41 C ATOM 12 OH TYR A 1 -7.273 0.114 2.978 1.00 24.14 O ATOM 0 H1 TYR A 1 -9.955 -6.297 -1.150 1.00 3.00 H new ATOM 0 H2 TYR A 1 -9.993 -6.222 0.546 1.00 3.00 H new ATOM 0 H3 TYR A 1 -10.359 -4.842 -0.373 1.00 3.00 H new ATOM 0 HA TYR A 1 -7.806 -6.032 -0.912 1.00 34.33 H new ATOM 0 HB2 TYR A 1 -7.346 -3.933 -1.604 1.00 45.31 H new ATOM 0 HB3 TYR A 1 -9.073 -3.662 -1.480 1.00 45.31 H new ATOM 0 HD1 TYR A 1 -5.861 -3.283 0.367 1.00 55.04 H new ATOM 0 HD2 TYR A 1 -9.961 -2.144 0.144 1.00 55.00 H new ATOM 0 HE1 TYR A 1 -5.466 -1.539 2.047 1.00 20.02 H new ATOM 0 HE2 TYR A 1 -9.568 -0.396 1.822 1.00 33.14 H new ATOM 0 HH TYR A 1 -8.109 0.594 3.153 1.00 24.14 H new ATOM 22 N VAL A 2 -6.476 -5.327 1.219 1.00 45.31 N ATOM 23 CA VAL A 2 -5.814 -5.353 2.518 1.00 64.43 C ATOM 24 C VAL A 2 -6.203 -4.143 3.358 1.00 11.35 C ATOM 25 O VAL A 2 -7.321 -3.634 3.253 1.00 5.10 O ATOM 26 CB VAL A 2 -4.281 -5.387 2.367 1.00 15.51 C ATOM 27 CG1 VAL A 2 -3.744 -3.996 2.065 1.00 54.42 C ATOM 28 CG2 VAL A 2 -3.635 -5.957 3.620 1.00 51.12 C ATOM 0 H VAL A 2 -5.840 -5.293 0.422 1.00 45.31 H new ATOM 0 HA VAL A 2 -6.143 -6.262 3.021 1.00 64.43 H new ATOM 0 HB VAL A 2 -4.030 -6.037 1.529 1.00 15.51 H new ATOM 0 HG11 VAL A 2 -2.660 -4.039 1.962 1.00 54.42 H new ATOM 0 HG12 VAL A 2 -4.183 -3.630 1.137 1.00 54.42 H new ATOM 0 HG13 VAL A 2 -4.004 -3.321 2.880 1.00 54.42 H new ATOM 0 HG21 VAL A 2 -2.552 -5.974 3.496 1.00 51.12 H new ATOM 0 HG22 VAL A 2 -3.892 -5.335 4.477 1.00 51.12 H new ATOM 0 HG23 VAL A 2 -3.997 -6.972 3.786 1.00 51.12 H new ATOM 38 N LEU A 3 -5.276 -3.683 4.191 1.00 74.10 N ATOM 39 CA LEU A 3 -5.522 -2.530 5.050 1.00 32.12 C ATOM 40 C LEU A 3 -4.432 -1.478 4.874 1.00 12.41 C ATOM 41 O LEU A 3 -4.659 -0.291 5.109 1.00 43.32 O ATOM 42 CB LEU A 3 -5.593 -2.967 6.515 1.00 4.40 C ATOM 43 CG LEU A 3 -4.271 -3.398 7.152 1.00 12.30 C ATOM 44 CD1 LEU A 3 -3.625 -4.510 6.341 1.00 13.11 C ATOM 45 CD2 LEU A 3 -3.328 -2.210 7.277 1.00 3.05 C ATOM 0 H LEU A 3 -4.346 -4.091 4.290 1.00 74.10 H new ATOM 0 HA LEU A 3 -6.476 -2.090 4.762 1.00 32.12 H new ATOM 0 HB2 LEU A 3 -6.003 -2.143 7.099 1.00 4.40 H new ATOM 0 HB3 LEU A 3 -6.298 -3.795 6.593 1.00 4.40 H new ATOM 0 HG LEU A 3 -4.479 -3.779 8.152 1.00 12.30 H new ATOM 0 HD11 LEU A 3 -2.686 -4.803 6.810 1.00 13.11 H new ATOM 0 HD12 LEU A 3 -4.295 -5.369 6.303 1.00 13.11 H new ATOM 0 HD13 LEU A 3 -3.430 -4.156 5.329 1.00 13.11 H new ATOM 0 HD21 LEU A 3 -2.392 -2.535 7.732 1.00 3.05 H new ATOM 0 HD22 LEU A 3 -3.127 -1.799 6.288 1.00 3.05 H new ATOM 0 HD23 LEU A 3 -3.788 -1.444 7.901 1.00 3.05 H new ATOM 57 N TRP A 4 -3.252 -1.921 4.457 1.00 50.54 N ATOM 58 CA TRP A 4 -2.128 -1.015 4.247 1.00 11.41 C ATOM 59 C TRP A 4 -1.681 -1.031 2.789 1.00 63.53 C ATOM 60 O TRP A 4 -0.494 -0.900 2.491 1.00 5.31 O ATOM 61 CB TRP A 4 -0.959 -1.400 5.155 1.00 23.32 C ATOM 62 CG TRP A 4 -0.849 -2.877 5.388 1.00 54.12 C ATOM 63 CD1 TRP A 4 -0.773 -3.514 6.594 1.00 12.52 C ATOM 64 CD2 TRP A 4 -0.801 -3.900 4.388 1.00 73.23 C ATOM 65 NE1 TRP A 4 -0.681 -4.871 6.404 1.00 71.31 N ATOM 66 CE2 TRP A 4 -0.697 -5.134 5.060 1.00 55.11 C ATOM 67 CE3 TRP A 4 -0.838 -3.896 2.991 1.00 14.35 C ATOM 68 CZ2 TRP A 4 -0.628 -6.348 4.380 1.00 63.41 C ATOM 69 CZ3 TRP A 4 -0.769 -5.101 2.318 1.00 1.04 C ATOM 70 CH2 TRP A 4 -0.667 -6.314 3.013 1.00 50.55 C ATOM 0 H TRP A 4 -3.048 -2.900 4.258 1.00 50.54 H new ATOM 0 HA TRP A 4 -2.456 -0.006 4.497 1.00 11.41 H new ATOM 0 HB2 TRP A 4 -0.030 -1.039 4.713 1.00 23.32 H new ATOM 0 HB3 TRP A 4 -1.072 -0.895 6.115 1.00 23.32 H new ATOM 0 HD1 TRP A 4 -0.784 -3.023 7.556 1.00 12.52 H new ATOM 0 HE1 TRP A 4 -0.612 -5.570 7.144 1.00 71.31 H new ATOM 0 HE3 TRP A 4 -0.919 -2.967 2.447 1.00 14.35 H new ATOM 0 HZ2 TRP A 4 -0.547 -7.283 4.914 1.00 63.41 H new ATOM 0 HZ3 TRP A 4 -0.794 -5.108 1.238 1.00 1.04 H new ATOM 0 HH2 TRP A 4 -0.618 -7.240 2.459 1.00 50.55 H new ATOM 81 N LYS A 5 -2.639 -1.195 1.883 1.00 15.51 N ATOM 82 CA LYS A 5 -2.345 -1.227 0.455 1.00 2.44 C ATOM 83 C LYS A 5 -2.107 0.180 -0.083 1.00 51.13 C ATOM 84 O LYS A 5 -1.527 0.355 -1.155 1.00 63.03 O ATOM 85 CB LYS A 5 -3.494 -1.889 -0.309 1.00 10.12 C ATOM 86 CG LYS A 5 -3.053 -3.045 -1.189 1.00 31.42 C ATOM 87 CD LYS A 5 -2.494 -2.555 -2.514 1.00 21.31 C ATOM 88 CE LYS A 5 -2.276 -3.705 -3.486 1.00 73.21 C ATOM 89 NZ LYS A 5 -2.746 -3.368 -4.858 1.00 34.10 N ATOM 0 H LYS A 5 -3.626 -1.308 2.112 1.00 15.51 H new ATOM 0 HA LYS A 5 -1.436 -1.811 0.310 1.00 2.44 H new ATOM 0 HB2 LYS A 5 -4.234 -2.249 0.405 1.00 10.12 H new ATOM 0 HB3 LYS A 5 -3.987 -1.139 -0.928 1.00 10.12 H new ATOM 0 HG2 LYS A 5 -2.296 -3.632 -0.668 1.00 31.42 H new ATOM 0 HG3 LYS A 5 -3.899 -3.707 -1.373 1.00 31.42 H new ATOM 0 HD2 LYS A 5 -3.179 -1.830 -2.954 1.00 21.31 H new ATOM 0 HD3 LYS A 5 -1.550 -2.038 -2.343 1.00 21.31 H new ATOM 0 HE2 LYS A 5 -1.216 -3.958 -3.517 1.00 73.21 H new ATOM 0 HE3 LYS A 5 -2.805 -4.588 -3.128 1.00 73.21 H new ATOM 0 HZ1 LYS A 5 -2.580 -4.177 -5.490 1.00 34.10 H new ATOM 0 HZ2 LYS A 5 -3.763 -3.151 -4.833 1.00 34.10 H new ATOM 0 HZ3 LYS A 5 -2.224 -2.540 -5.210 1.00 34.10 H new ATOM 103 N ARG A 6 -2.557 1.180 0.667 1.00 11.43 N ATOM 104 CA ARG A 6 -2.392 2.572 0.265 1.00 40.01 C ATOM 105 C ARG A 6 -0.975 2.827 -0.240 1.00 13.42 C ATOM 106 O ARG A 6 -0.753 3.001 -1.439 1.00 70.20 O ATOM 107 CB ARG A 6 -2.703 3.505 1.437 1.00 34.42 C ATOM 108 CG ARG A 6 -2.179 4.918 1.246 1.00 21.11 C ATOM 109 CD ARG A 6 -2.555 5.473 -0.119 1.00 35.31 C ATOM 110 NE ARG A 6 -3.009 6.858 -0.041 1.00 54.12 N ATOM 111 CZ ARG A 6 -3.588 7.500 -1.050 1.00 73.31 C ATOM 112 NH1 ARG A 6 -3.784 6.882 -2.207 1.00 51.40 N ATOM 113 NH2 ARG A 6 -3.974 8.761 -0.902 1.00 73.20 N ATOM 0 H ARG A 6 -3.039 1.052 1.557 1.00 11.43 H new ATOM 0 HA ARG A 6 -3.091 2.775 -0.546 1.00 40.01 H new ATOM 0 HB2 ARG A 6 -3.782 3.544 1.583 1.00 34.42 H new ATOM 0 HB3 ARG A 6 -2.273 3.087 2.347 1.00 34.42 H new ATOM 0 HG2 ARG A 6 -2.581 5.565 2.026 1.00 21.11 H new ATOM 0 HG3 ARG A 6 -1.095 4.923 1.356 1.00 21.11 H new ATOM 0 HD2 ARG A 6 -1.694 5.411 -0.785 1.00 35.31 H new ATOM 0 HD3 ARG A 6 -3.342 4.858 -0.556 1.00 35.31 H new ATOM 0 HE ARG A 6 -2.874 7.361 0.836 1.00 54.12 H new ATOM 0 HH11 ARG A 6 -3.490 5.912 -2.323 1.00 51.40 H new ATOM 0 HH12 ARG A 6 -4.229 7.376 -2.980 1.00 51.40 H new ATOM 0 HH21 ARG A 6 -3.826 9.239 -0.013 1.00 73.20 H new ATOM 0 HH22 ARG A 6 -4.418 9.253 -1.677 1.00 73.20 H new ATOM 127 N LYS A 7 -0.019 2.851 0.683 1.00 54.15 N ATOM 128 CA LYS A 7 1.377 3.084 0.332 1.00 41.03 C ATOM 129 C LYS A 7 2.309 2.408 1.332 1.00 23.40 C ATOM 130 O LYS A 7 3.411 1.984 0.980 1.00 25.04 O ATOM 131 CB LYS A 7 1.667 4.586 0.284 1.00 62.13 C ATOM 132 CG LYS A 7 2.842 4.950 -0.608 1.00 63.12 C ATOM 133 CD LYS A 7 3.126 6.442 -0.575 1.00 1.41 C ATOM 134 CE LYS A 7 3.761 6.859 0.743 1.00 44.52 C ATOM 135 NZ LYS A 7 3.705 8.334 0.943 1.00 50.11 N ATOM 0 H LYS A 7 -0.186 2.712 1.680 1.00 54.15 H new ATOM 0 HA LYS A 7 1.555 2.653 -0.653 1.00 41.03 H new ATOM 0 HB2 LYS A 7 0.778 5.108 -0.069 1.00 62.13 H new ATOM 0 HB3 LYS A 7 1.865 4.942 1.295 1.00 62.13 H new ATOM 0 HG2 LYS A 7 3.728 4.403 -0.286 1.00 63.12 H new ATOM 0 HG3 LYS A 7 2.632 4.641 -1.632 1.00 63.12 H new ATOM 0 HD2 LYS A 7 3.789 6.706 -1.399 1.00 1.41 H new ATOM 0 HD3 LYS A 7 2.198 6.994 -0.724 1.00 1.41 H new ATOM 0 HE2 LYS A 7 3.249 6.361 1.566 1.00 44.52 H new ATOM 0 HE3 LYS A 7 4.799 6.528 0.767 1.00 44.52 H new ATOM 0 HZ1 LYS A 7 4.148 8.578 1.852 1.00 50.11 H new ATOM 0 HZ2 LYS A 7 4.215 8.809 0.171 1.00 50.11 H new ATOM 0 HZ3 LYS A 7 2.713 8.647 0.946 1.00 50.11 H new ATOM 149 N ARG A 8 1.860 2.308 2.579 1.00 22.31 N ATOM 150 CA ARG A 8 2.655 1.682 3.630 1.00 12.42 C ATOM 151 C ARG A 8 3.286 0.384 3.133 1.00 25.11 C ATOM 152 O ARG A 8 4.363 -0.004 3.583 1.00 31.42 O ATOM 153 CB ARG A 8 1.786 1.402 4.857 1.00 4.14 C ATOM 154 CG ARG A 8 1.991 2.397 5.988 1.00 71.44 C ATOM 155 CD ARG A 8 1.467 3.776 5.620 1.00 32.23 C ATOM 156 NE ARG A 8 0.561 4.306 6.635 1.00 13.54 N ATOM 157 CZ ARG A 8 -0.714 3.948 6.741 1.00 15.02 C ATOM 158 NH1 ARG A 8 -1.230 3.063 5.899 1.00 71.41 N ATOM 159 NH2 ARG A 8 -1.476 4.474 7.692 1.00 52.04 N ATOM 0 H ARG A 8 0.950 2.652 2.887 1.00 22.31 H new ATOM 0 HA ARG A 8 3.453 2.371 3.908 1.00 12.42 H new ATOM 0 HB2 ARG A 8 0.737 1.414 4.560 1.00 4.14 H new ATOM 0 HB3 ARG A 8 2.002 0.398 5.224 1.00 4.14 H new ATOM 0 HG2 ARG A 8 1.482 2.041 6.884 1.00 71.44 H new ATOM 0 HG3 ARG A 8 3.052 2.462 6.229 1.00 71.44 H new ATOM 0 HD2 ARG A 8 2.306 4.460 5.490 1.00 32.23 H new ATOM 0 HD3 ARG A 8 0.948 3.723 4.663 1.00 32.23 H new ATOM 0 HE ARG A 8 0.927 4.988 7.299 1.00 13.54 H new ATOM 0 HH11 ARG A 8 -0.648 2.655 5.168 1.00 71.41 H new ATOM 0 HH12 ARG A 8 -2.209 2.790 5.983 1.00 71.41 H new ATOM 0 HH21 ARG A 8 -1.083 5.154 8.343 1.00 52.04 H new ATOM 0 HH22 ARG A 8 -2.455 4.198 7.772 1.00 52.04 H new ATOM 173 N MET A 9 2.606 -0.281 2.205 1.00 43.43 N ATOM 174 CA MET A 9 3.102 -1.534 1.648 1.00 71.54 C ATOM 175 C MET A 9 2.997 -1.532 0.126 1.00 22.31 C ATOM 176 O MET A 9 2.720 -2.563 -0.488 1.00 3.33 O ATOM 177 CB MET A 9 2.321 -2.717 2.223 1.00 32.12 C ATOM 178 CG MET A 9 2.975 -3.341 3.445 1.00 11.24 C ATOM 179 SD MET A 9 2.397 -5.020 3.760 1.00 44.14 S ATOM 180 CE MET A 9 2.951 -5.853 2.275 1.00 22.40 C ATOM 0 H MET A 9 1.711 0.026 1.823 1.00 43.43 H new ATOM 0 HA MET A 9 4.152 -1.634 1.922 1.00 71.54 H new ATOM 0 HB2 MET A 9 1.317 -2.385 2.488 1.00 32.12 H new ATOM 0 HB3 MET A 9 2.211 -3.479 1.451 1.00 32.12 H new ATOM 0 HG2 MET A 9 4.056 -3.353 3.308 1.00 11.24 H new ATOM 0 HG3 MET A 9 2.771 -2.721 4.318 1.00 11.24 H new ATOM 0 HE1 MET A 9 2.146 -6.476 1.885 1.00 22.40 H new ATOM 0 HE2 MET A 9 3.233 -5.113 1.526 1.00 22.40 H new ATOM 0 HE3 MET A 9 3.813 -6.479 2.509 1.00 22.40 H new ATOM 190 N ILE A 10 3.218 -0.368 -0.477 1.00 62.42 N ATOM 191 CA ILE A 10 3.149 -0.233 -1.926 1.00 60.31 C ATOM 192 C ILE A 10 3.391 -1.572 -2.615 1.00 34.02 C ATOM 193 O ILE A 10 2.509 -2.103 -3.292 1.00 42.14 O ATOM 194 CB ILE A 10 4.174 0.791 -2.446 1.00 4.41 C ATOM 195 CG1 ILE A 10 3.651 2.215 -2.247 1.00 15.43 C ATOM 196 CG2 ILE A 10 4.482 0.535 -3.913 1.00 75.33 C ATOM 197 CD1 ILE A 10 4.649 3.285 -2.630 1.00 30.11 C ATOM 0 H ILE A 10 3.446 0.495 0.016 1.00 62.42 H new ATOM 0 HA ILE A 10 2.145 0.119 -2.162 1.00 60.31 H new ATOM 0 HB ILE A 10 5.097 0.680 -1.877 1.00 4.41 H new ATOM 0 HG12 ILE A 10 2.745 2.346 -2.838 1.00 15.43 H new ATOM 0 HG13 ILE A 10 3.371 2.348 -1.202 1.00 15.43 H new ATOM 0 HG21 ILE A 10 5.208 1.267 -4.265 1.00 75.33 H new ATOM 0 HG22 ILE A 10 4.893 -0.468 -4.029 1.00 75.33 H new ATOM 0 HG23 ILE A 10 3.566 0.622 -4.498 1.00 75.33 H new ATOM 0 HD11 ILE A 10 4.210 4.269 -2.463 1.00 30.11 H new ATOM 0 HD12 ILE A 10 5.547 3.180 -2.021 1.00 30.11 H new ATOM 0 HD13 ILE A 10 4.910 3.179 -3.683 1.00 30.11 H new ATOM 209 N PHE A 11 4.590 -2.116 -2.436 1.00 23.10 N ATOM 210 CA PHE A 11 4.948 -3.394 -3.039 1.00 52.23 C ATOM 211 C PHE A 11 3.803 -4.394 -2.915 1.00 34.15 C ATOM 212 O PHE A 11 3.367 -4.981 -3.907 1.00 22.13 O ATOM 213 CB PHE A 11 6.207 -3.959 -2.378 1.00 4.13 C ATOM 214 CG PHE A 11 6.055 -4.192 -0.902 1.00 74.44 C ATOM 215 CD1 PHE A 11 5.983 -3.125 -0.022 1.00 30.13 C ATOM 216 CD2 PHE A 11 5.986 -5.480 -0.394 1.00 42.44 C ATOM 217 CE1 PHE A 11 5.844 -3.337 1.337 1.00 72.51 C ATOM 218 CE2 PHE A 11 5.848 -5.698 0.963 1.00 35.25 C ATOM 219 CZ PHE A 11 5.775 -4.626 1.830 1.00 52.45 C ATOM 0 H PHE A 11 5.331 -1.691 -1.878 1.00 23.10 H new ATOM 0 HA PHE A 11 5.146 -3.225 -4.097 1.00 52.23 H new ATOM 0 HB2 PHE A 11 6.471 -4.900 -2.861 1.00 4.13 H new ATOM 0 HB3 PHE A 11 7.036 -3.271 -2.546 1.00 4.13 H new ATOM 0 HD1 PHE A 11 6.036 -2.115 -0.402 1.00 30.13 H new ATOM 0 HD2 PHE A 11 6.041 -6.323 -1.067 1.00 42.44 H new ATOM 0 HE1 PHE A 11 5.789 -2.496 2.013 1.00 72.51 H new ATOM 0 HE2 PHE A 11 5.797 -6.707 1.346 1.00 35.25 H new ATOM 0 HZ PHE A 11 5.664 -4.795 2.891 1.00 52.45 H new ATOM 229 N ILE A 12 3.319 -4.583 -1.692 1.00 43.14 N ATOM 230 CA ILE A 12 2.225 -5.511 -1.439 1.00 24.12 C ATOM 231 C ILE A 12 1.415 -5.086 -0.218 1.00 44.25 C ATOM 232 O ILE A 12 0.630 -4.140 -0.278 1.00 55.31 O ATOM 233 CB ILE A 12 2.741 -6.946 -1.224 1.00 2.43 C ATOM 234 CG1 ILE A 12 3.183 -7.556 -2.556 1.00 64.22 C ATOM 235 CG2 ILE A 12 1.667 -7.804 -0.573 1.00 20.01 C ATOM 236 CD1 ILE A 12 4.649 -7.342 -2.861 1.00 41.42 C ATOM 0 H ILE A 12 3.668 -4.105 -0.861 1.00 43.14 H new ATOM 0 HA ILE A 12 1.586 -5.492 -2.322 1.00 24.12 H new ATOM 0 HB ILE A 12 3.603 -6.911 -0.557 1.00 2.43 H new ATOM 0 HG12 ILE A 12 2.975 -8.626 -2.543 1.00 64.22 H new ATOM 0 HG13 ILE A 12 2.586 -7.125 -3.360 1.00 64.22 H new ATOM 0 HG21 ILE A 12 2.047 -8.815 -0.428 1.00 20.01 H new ATOM 0 HG22 ILE A 12 1.395 -7.377 0.392 1.00 20.01 H new ATOM 0 HG23 ILE A 12 0.788 -7.836 -1.216 1.00 20.01 H new ATOM 0 HD11 ILE A 12 4.892 -7.801 -3.820 1.00 41.42 H new ATOM 0 HD12 ILE A 12 4.859 -6.273 -2.906 1.00 41.42 H new ATOM 0 HD13 ILE A 12 5.254 -7.798 -2.077 1.00 41.42 H new