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+ -134:sc= 0.0415 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.174) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl -131:sc= -8.13! (180deg=-17.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -10.163 -5.453 0.121 1.00 3.00 N ATOM 2 CA TYR A 1 -8.739 -5.147 0.050 1.00 34.33 C ATOM 3 C TYR A 1 -8.105 -5.175 1.437 1.00 74.02 C ATOM 4 O TYR A 1 -8.802 -5.157 2.452 1.00 4.45 O ATOM 5 CB TYR A 1 -8.522 -3.777 -0.594 1.00 2.33 C ATOM 6 CG TYR A 1 -8.171 -2.691 0.397 1.00 22.13 C ATOM 7 CD1 TYR A 1 -6.874 -2.553 0.877 1.00 54.20 C ATOM 8 CD2 TYR A 1 -9.136 -1.802 0.855 1.00 44.33 C ATOM 9 CE1 TYR A 1 -6.549 -1.563 1.784 1.00 40.52 C ATOM 10 CE2 TYR A 1 -8.819 -0.807 1.759 1.00 61.43 C ATOM 11 CZ TYR A 1 -7.524 -0.693 2.221 1.00 24.24 C ATOM 12 OH TYR A 1 -7.206 0.296 3.124 1.00 70.23 O ATOM 0 H1 TYR A 1 -10.407 -6.144 -0.617 1.00 3.00 H new ATOM 0 H2 TYR A 1 -10.386 -5.852 1.055 1.00 3.00 H new ATOM 0 H3 TYR A 1 -10.713 -4.582 -0.024 1.00 3.00 H new ATOM 0 HA TYR A 1 -8.260 -5.910 -0.564 1.00 34.33 H new ATOM 0 HB2 TYR A 1 -7.724 -3.854 -1.333 1.00 2.33 H new ATOM 0 HB3 TYR A 1 -9.426 -3.490 -1.130 1.00 2.33 H new ATOM 0 HD1 TYR A 1 -6.107 -3.232 0.535 1.00 54.20 H new ATOM 0 HD2 TYR A 1 -10.151 -1.891 0.498 1.00 44.33 H new ATOM 0 HE1 TYR A 1 -5.536 -1.471 2.148 1.00 40.52 H new ATOM 0 HE2 TYR A 1 -9.580 -0.122 2.102 1.00 61.43 H new ATOM 0 HH TYR A 1 -8.007 0.823 3.327 1.00 70.23 H new ATOM 22 N VAL A 2 -6.777 -5.220 1.473 1.00 61.03 N ATOM 23 CA VAL A 2 -6.047 -5.250 2.736 1.00 51.43 C ATOM 24 C VAL A 2 -6.329 -4.000 3.562 1.00 73.43 C ATOM 25 O VAL A 2 -7.424 -3.439 3.506 1.00 11.14 O ATOM 26 CB VAL A 2 -4.529 -5.367 2.503 1.00 44.22 C ATOM 27 CG1 VAL A 2 -3.939 -4.013 2.135 1.00 30.42 C ATOM 28 CG2 VAL A 2 -3.844 -5.938 3.734 1.00 33.43 C ATOM 0 H VAL A 2 -6.185 -5.236 0.643 1.00 61.03 H new ATOM 0 HA VAL A 2 -6.392 -6.128 3.282 1.00 51.43 H new ATOM 0 HB VAL A 2 -4.359 -6.050 1.671 1.00 44.22 H new ATOM 0 HG11 VAL A 2 -2.866 -4.115 1.974 1.00 30.42 H new ATOM 0 HG12 VAL A 2 -4.409 -3.647 1.222 1.00 30.42 H new ATOM 0 HG13 VAL A 2 -4.119 -3.306 2.945 1.00 30.42 H new ATOM 0 HG21 VAL A 2 -2.772 -6.014 3.552 1.00 33.43 H new ATOM 0 HG22 VAL A 2 -4.022 -5.282 4.586 1.00 33.43 H new ATOM 0 HG23 VAL A 2 -4.246 -6.928 3.948 1.00 33.43 H new ATOM 38 N LEU A 3 -5.334 -3.568 4.329 1.00 74.31 N ATOM 39 CA LEU A 3 -5.474 -2.384 5.168 1.00 1.00 C ATOM 40 C LEU A 3 -4.345 -1.392 4.903 1.00 1.53 C ATOM 41 O LEU A 3 -4.500 -0.189 5.118 1.00 72.43 O ATOM 42 CB LEU A 3 -5.483 -2.779 6.646 1.00 54.22 C ATOM 43 CG LEU A 3 -4.150 -3.259 7.220 1.00 74.25 C ATOM 44 CD1 LEU A 3 -3.606 -4.424 6.407 1.00 10.11 C ATOM 45 CD2 LEU A 3 -3.144 -2.118 7.261 1.00 55.24 C ATOM 0 H LEU A 3 -4.422 -4.020 4.387 1.00 74.31 H new ATOM 0 HA LEU A 3 -6.421 -1.904 4.920 1.00 1.00 H new ATOM 0 HB2 LEU A 3 -5.819 -1.921 7.229 1.00 54.22 H new ATOM 0 HB3 LEU A 3 -6.221 -3.568 6.786 1.00 54.22 H new ATOM 0 HG LEU A 3 -4.319 -3.603 8.240 1.00 74.25 H new ATOM 0 HD11 LEU A 3 -2.657 -4.752 6.831 1.00 10.11 H new ATOM 0 HD12 LEU A 3 -4.318 -5.249 6.431 1.00 10.11 H new ATOM 0 HD13 LEU A 3 -3.453 -4.107 5.375 1.00 10.11 H new ATOM 0 HD21 LEU A 3 -2.201 -2.479 7.673 1.00 55.24 H new ATOM 0 HD22 LEU A 3 -2.979 -1.742 6.251 1.00 55.24 H new ATOM 0 HD23 LEU A 3 -3.530 -1.315 7.889 1.00 55.24 H new ATOM 57 N TRP A 4 -3.214 -1.904 4.433 1.00 61.22 N ATOM 58 CA TRP A 4 -2.060 -1.062 4.136 1.00 62.22 C ATOM 59 C TRP A 4 -1.698 -1.137 2.657 1.00 52.31 C ATOM 60 O TRP A 4 -0.524 -1.084 2.291 1.00 1.20 O ATOM 61 CB TRP A 4 -0.863 -1.484 4.989 1.00 40.14 C ATOM 62 CG TRP A 4 -0.812 -2.958 5.254 1.00 74.22 C ATOM 63 CD1 TRP A 4 -0.697 -3.568 6.471 1.00 15.22 C ATOM 64 CD2 TRP A 4 -0.872 -4.007 4.281 1.00 31.44 C ATOM 65 NE1 TRP A 4 -0.684 -4.933 6.313 1.00 61.13 N ATOM 66 CE2 TRP A 4 -0.790 -5.228 4.979 1.00 11.32 C ATOM 67 CE3 TRP A 4 -0.991 -4.034 2.889 1.00 63.33 C ATOM 68 CZ2 TRP A 4 -0.822 -6.460 4.331 1.00 42.43 C ATOM 69 CZ3 TRP A 4 -1.020 -5.257 2.246 1.00 32.53 C ATOM 70 CH2 TRP A 4 -0.938 -6.456 2.966 1.00 63.54 C ATOM 0 H TRP A 4 -3.071 -2.897 4.249 1.00 61.22 H new ATOM 0 HA TRP A 4 -2.322 -0.031 4.375 1.00 62.22 H new ATOM 0 HB2 TRP A 4 0.056 -1.180 4.488 1.00 40.14 H new ATOM 0 HB3 TRP A 4 -0.898 -0.952 5.940 1.00 40.14 H new ATOM 0 HD1 TRP A 4 -0.627 -3.053 7.418 1.00 15.22 H new ATOM 0 HE1 TRP A 4 -0.608 -5.616 7.067 1.00 61.13 H new ATOM 0 HE3 TRP A 4 -1.059 -3.115 2.325 1.00 63.33 H new ATOM 0 HZ2 TRP A 4 -0.758 -7.385 4.884 1.00 42.43 H new ATOM 0 HZ3 TRP A 4 -1.107 -5.289 1.170 1.00 32.53 H new ATOM 0 HH2 TRP A 4 -0.967 -7.396 2.434 1.00 63.54 H new ATOM 81 N LYS A 5 -2.714 -1.261 1.809 1.00 61.41 N ATOM 82 CA LYS A 5 -2.504 -1.341 0.369 1.00 53.12 C ATOM 83 C LYS A 5 -2.259 0.043 -0.224 1.00 22.04 C ATOM 84 O LYS A 5 -1.707 0.172 -1.316 1.00 53.55 O ATOM 85 CB LYS A 5 -3.713 -1.990 -0.309 1.00 75.24 C ATOM 86 CG LYS A 5 -3.356 -3.190 -1.170 1.00 75.21 C ATOM 87 CD LYS A 5 -4.551 -4.107 -1.370 1.00 52.22 C ATOM 88 CE LYS A 5 -4.354 -5.024 -2.568 1.00 52.04 C ATOM 89 NZ LYS A 5 -3.055 -5.750 -2.504 1.00 70.12 N ATOM 0 H LYS A 5 -3.692 -1.308 2.095 1.00 61.41 H new ATOM 0 HA LYS A 5 -1.621 -1.955 0.191 1.00 53.12 H new ATOM 0 HB2 LYS A 5 -4.424 -2.301 0.456 1.00 75.24 H new ATOM 0 HB3 LYS A 5 -4.215 -1.246 -0.928 1.00 75.24 H new ATOM 0 HG2 LYS A 5 -2.992 -2.848 -2.139 1.00 75.21 H new ATOM 0 HG3 LYS A 5 -2.544 -3.746 -0.702 1.00 75.21 H new ATOM 0 HD2 LYS A 5 -4.705 -4.706 -0.473 1.00 52.22 H new ATOM 0 HD3 LYS A 5 -5.451 -3.508 -1.512 1.00 52.22 H new ATOM 0 HE2 LYS A 5 -5.171 -5.744 -2.612 1.00 52.04 H new ATOM 0 HE3 LYS A 5 -4.397 -4.437 -3.485 1.00 52.04 H new ATOM 0 HZ1 LYS A 5 -3.044 -6.506 -3.218 1.00 70.12 H new ATOM 0 HZ2 LYS A 5 -2.277 -5.086 -2.691 1.00 70.12 H new ATOM 0 HZ3 LYS A 5 -2.936 -6.165 -1.558 1.00 70.12 H new ATOM 103 N ARG A 6 -2.673 1.075 0.505 1.00 42.43 N ATOM 104 CA ARG A 6 -2.498 2.450 0.050 1.00 71.33 C ATOM 105 C ARG A 6 -1.048 2.709 -0.349 1.00 63.21 C ATOM 106 O ARG A 6 -0.737 2.871 -1.529 1.00 45.41 O ATOM 107 CB ARG A 6 -2.920 3.428 1.147 1.00 44.03 C ATOM 108 CG ARG A 6 -4.224 3.054 1.830 1.00 32.04 C ATOM 109 CD ARG A 6 -5.198 4.221 1.850 1.00 20.30 C ATOM 110 NE ARG A 6 -6.083 4.176 3.012 1.00 45.44 N ATOM 111 CZ ARG A 6 -7.044 5.064 3.239 1.00 13.04 C ATOM 112 NH1 ARG A 6 -7.245 6.061 2.387 1.00 62.50 N ATOM 113 NH2 ARG A 6 -7.809 4.956 4.318 1.00 62.43 N ATOM 0 H ARG A 6 -3.131 0.985 1.412 1.00 42.43 H new ATOM 0 HA ARG A 6 -3.130 2.602 -0.825 1.00 71.33 H new ATOM 0 HB2 ARG A 6 -2.130 3.482 1.896 1.00 44.03 H new ATOM 0 HB3 ARG A 6 -3.019 4.424 0.715 1.00 44.03 H new ATOM 0 HG2 ARG A 6 -4.678 2.209 1.312 1.00 32.04 H new ATOM 0 HG3 ARG A 6 -4.021 2.731 2.851 1.00 32.04 H new ATOM 0 HD2 ARG A 6 -4.641 5.158 1.855 1.00 20.30 H new ATOM 0 HD3 ARG A 6 -5.796 4.210 0.939 1.00 20.30 H new ATOM 0 HE ARG A 6 -5.956 3.421 3.686 1.00 45.44 H new ATOM 0 HH11 ARG A 6 -6.661 6.147 1.555 1.00 62.50 H new ATOM 0 HH12 ARG A 6 -7.984 6.742 2.564 1.00 62.50 H new ATOM 0 HH21 ARG A 6 -7.659 4.190 4.975 1.00 62.43 H new ATOM 0 HH22 ARG A 6 -8.547 5.639 4.491 1.00 62.43 H new ATOM 127 N LYS A 7 -0.165 2.749 0.642 1.00 62.40 N ATOM 128 CA LYS A 7 1.253 2.990 0.397 1.00 74.20 C ATOM 129 C LYS A 7 2.113 2.275 1.434 1.00 63.11 C ATOM 130 O LYS A 7 3.251 1.896 1.155 1.00 40.12 O ATOM 131 CB LYS A 7 1.548 4.491 0.419 1.00 34.52 C ATOM 132 CG LYS A 7 0.954 5.246 -0.758 1.00 35.33 C ATOM 133 CD LYS A 7 -0.363 5.906 -0.388 1.00 12.15 C ATOM 134 CE LYS A 7 -0.162 7.027 0.619 1.00 3.24 C ATOM 135 NZ LYS A 7 -1.340 7.936 0.681 1.00 75.13 N ATOM 0 H LYS A 7 -0.406 2.617 1.624 1.00 62.40 H new ATOM 0 HA LYS A 7 1.499 2.593 -0.588 1.00 74.20 H new ATOM 0 HB2 LYS A 7 1.160 4.915 1.345 1.00 34.52 H new ATOM 0 HB3 LYS A 7 2.628 4.640 0.428 1.00 34.52 H new ATOM 0 HG2 LYS A 7 1.659 6.004 -1.099 1.00 35.33 H new ATOM 0 HG3 LYS A 7 0.797 4.560 -1.590 1.00 35.33 H new ATOM 0 HD2 LYS A 7 -0.837 6.303 -1.286 1.00 12.15 H new ATOM 0 HD3 LYS A 7 -1.041 5.160 0.027 1.00 12.15 H new ATOM 0 HE2 LYS A 7 0.020 6.600 1.605 1.00 3.24 H new ATOM 0 HE3 LYS A 7 0.725 7.601 0.351 1.00 3.24 H new ATOM 0 HZ1 LYS A 7 -1.163 8.686 1.379 1.00 75.13 H new ATOM 0 HZ2 LYS A 7 -1.499 8.363 -0.254 1.00 75.13 H new ATOM 0 HZ3 LYS A 7 -2.182 7.394 0.961 1.00 75.13 H new ATOM 149 N ARG A 8 1.562 2.093 2.630 1.00 50.22 N ATOM 150 CA ARG A 8 2.281 1.425 3.708 1.00 32.14 C ATOM 151 C ARG A 8 3.008 0.187 3.190 1.00 22.04 C ATOM 152 O ARG A 8 4.076 -0.170 3.687 1.00 23.23 O ATOM 153 CB ARG A 8 1.314 1.030 4.826 1.00 11.33 C ATOM 154 CG ARG A 8 1.253 2.038 5.963 1.00 13.50 C ATOM 155 CD ARG A 8 0.166 3.076 5.729 1.00 62.22 C ATOM 156 NE ARG A 8 -0.393 3.573 6.983 1.00 4.41 N ATOM 157 CZ ARG A 8 -1.115 4.684 7.076 1.00 4.45 C ATOM 158 NH1 ARG A 8 -1.364 5.410 5.994 1.00 11.23 N ATOM 159 NH2 ARG A 8 -1.591 5.072 8.253 1.00 70.04 N ATOM 0 H ARG A 8 0.621 2.399 2.877 1.00 50.22 H new ATOM 0 HA ARG A 8 3.020 2.121 4.105 1.00 32.14 H new ATOM 0 HB2 ARG A 8 0.316 0.909 4.405 1.00 11.33 H new ATOM 0 HB3 ARG A 8 1.611 0.061 5.226 1.00 11.33 H new ATOM 0 HG2 ARG A 8 1.065 1.518 6.902 1.00 13.50 H new ATOM 0 HG3 ARG A 8 2.218 2.536 6.062 1.00 13.50 H new ATOM 0 HD2 ARG A 8 0.577 3.910 5.159 1.00 62.22 H new ATOM 0 HD3 ARG A 8 -0.629 2.639 5.125 1.00 62.22 H new ATOM 0 HE ARG A 8 -0.220 3.038 7.834 1.00 4.41 H new ATOM 0 HH11 ARG A 8 -1.001 5.116 5.088 1.00 11.23 H new ATOM 0 HH12 ARG A 8 -1.919 6.263 6.069 1.00 11.23 H new ATOM 0 HH21 ARG A 8 -1.402 4.517 9.088 1.00 70.04 H new ATOM 0 HH22 ARG A 8 -2.145 5.925 8.323 1.00 70.04 H new ATOM 173 N MET A 9 2.421 -0.464 2.191 1.00 21.21 N ATOM 174 CA MET A 9 3.014 -1.661 1.606 1.00 23.40 C ATOM 175 C MET A 9 3.074 -1.551 0.086 1.00 61.10 C ATOM 176 O MET A 9 2.893 -2.541 -0.624 1.00 20.44 O ATOM 177 CB MET A 9 2.214 -2.900 2.009 1.00 74.52 C ATOM 178 CG MET A 9 2.744 -3.586 3.259 1.00 42.20 C ATOM 179 SD MET A 9 2.201 -5.301 3.394 1.00 4.01 S ATOM 180 CE MET A 9 2.967 -6.014 1.940 1.00 31.35 C ATOM 0 H MET A 9 1.536 -0.183 1.770 1.00 21.21 H new ATOM 0 HA MET A 9 4.032 -1.755 1.985 1.00 23.40 H new ATOM 0 HB2 MET A 9 1.175 -2.614 2.174 1.00 74.52 H new ATOM 0 HB3 MET A 9 2.221 -3.611 1.183 1.00 74.52 H new ATOM 0 HG2 MET A 9 3.833 -3.553 3.252 1.00 42.20 H new ATOM 0 HG3 MET A 9 2.414 -3.034 4.139 1.00 42.20 H new ATOM 0 HE1 MET A 9 2.228 -6.592 1.386 1.00 31.35 H new ATOM 0 HE2 MET A 9 3.355 -5.217 1.305 1.00 31.35 H new ATOM 0 HE3 MET A 9 3.785 -6.667 2.243 1.00 31.35 H new ATOM 190 N ILE A 10 3.327 -0.344 -0.406 1.00 41.33 N ATOM 191 CA ILE A 10 3.411 -0.107 -1.842 1.00 22.22 C ATOM 192 C ILE A 10 3.794 -1.380 -2.588 1.00 62.20 C ATOM 193 O ILE A 10 3.033 -1.879 -3.418 1.00 62.20 O ATOM 194 CB ILE A 10 4.435 0.996 -2.172 1.00 34.43 C ATOM 195 CG1 ILE A 10 3.803 2.379 -1.994 1.00 35.10 C ATOM 196 CG2 ILE A 10 4.958 0.825 -3.590 1.00 13.24 C ATOM 197 CD1 ILE A 10 2.698 2.670 -2.984 1.00 33.01 C ATOM 0 H ILE A 10 3.478 0.486 0.168 1.00 41.33 H new ATOM 0 HA ILE A 10 2.422 0.218 -2.166 1.00 22.22 H new ATOM 0 HB ILE A 10 5.275 0.910 -1.483 1.00 34.43 H new ATOM 0 HG12 ILE A 10 3.404 2.460 -0.983 1.00 35.10 H new ATOM 0 HG13 ILE A 10 4.578 3.139 -2.093 1.00 35.10 H new ATOM 0 HG21 ILE A 10 5.680 1.611 -3.809 1.00 13.24 H new ATOM 0 HG22 ILE A 10 5.441 -0.148 -3.685 1.00 13.24 H new ATOM 0 HG23 ILE A 10 4.128 0.889 -4.294 1.00 13.24 H new ATOM 0 HD11 ILE A 10 2.297 3.666 -2.799 1.00 33.01 H new ATOM 0 HD12 ILE A 10 3.096 2.622 -3.998 1.00 33.01 H new ATOM 0 HD13 ILE A 10 1.904 1.932 -2.870 1.00 33.01 H new ATOM 209 N PHE A 11 4.978 -1.903 -2.286 1.00 32.41 N ATOM 210 CA PHE A 11 5.462 -3.120 -2.926 1.00 14.33 C ATOM 211 C PHE A 11 4.357 -4.169 -3.008 1.00 2.44 C ATOM 212 O PHE A 11 4.068 -4.699 -4.081 1.00 11.22 O ATOM 213 CB PHE A 11 6.660 -3.684 -2.160 1.00 22.42 C ATOM 214 CG PHE A 11 6.349 -4.027 -0.731 1.00 32.54 C ATOM 215 CD1 PHE A 11 6.134 -3.029 0.205 1.00 45.22 C ATOM 216 CD2 PHE A 11 6.270 -5.350 -0.324 1.00 24.14 C ATOM 217 CE1 PHE A 11 5.849 -3.341 1.521 1.00 53.35 C ATOM 218 CE2 PHE A 11 5.985 -5.669 0.990 1.00 32.21 C ATOM 219 CZ PHE A 11 5.773 -4.663 1.914 1.00 54.10 C ATOM 0 H PHE A 11 5.620 -1.503 -1.602 1.00 32.41 H new ATOM 0 HA PHE A 11 5.774 -2.867 -3.939 1.00 14.33 H new ATOM 0 HB2 PHE A 11 7.019 -4.578 -2.670 1.00 22.42 H new ATOM 0 HB3 PHE A 11 7.471 -2.956 -2.183 1.00 22.42 H new ATOM 0 HD1 PHE A 11 6.190 -1.994 -0.097 1.00 45.22 H new ATOM 0 HD2 PHE A 11 6.433 -6.140 -1.042 1.00 24.14 H new ATOM 0 HE1 PHE A 11 5.686 -2.552 2.241 1.00 53.35 H new ATOM 0 HE2 PHE A 11 5.928 -6.704 1.295 1.00 32.21 H new ATOM 0 HZ PHE A 11 5.548 -4.910 2.941 1.00 54.10 H new ATOM 229 N ILE A 12 3.743 -4.463 -1.867 1.00 72.21 N ATOM 230 CA ILE A 12 2.669 -5.447 -1.810 1.00 64.54 C ATOM 231 C ILE A 12 1.704 -5.142 -0.669 1.00 1.30 C ATOM 232 O ILE A 12 0.549 -4.785 -0.899 1.00 24.43 O ATOM 233 CB ILE A 12 3.223 -6.874 -1.630 1.00 5.45 C ATOM 234 CG1 ILE A 12 3.840 -7.373 -2.938 1.00 4.25 C ATOM 235 CG2 ILE A 12 2.120 -7.814 -1.167 1.00 72.55 C ATOM 236 CD1 ILE A 12 5.320 -7.081 -3.057 1.00 52.41 C ATOM 0 H ILE A 12 3.971 -4.034 -0.970 1.00 72.21 H new ATOM 0 HA ILE A 12 2.136 -5.389 -2.759 1.00 64.54 H new ATOM 0 HB ILE A 12 4.001 -6.853 -0.867 1.00 5.45 H new ATOM 0 HG12 ILE A 12 3.682 -8.449 -3.018 1.00 4.25 H new ATOM 0 HG13 ILE A 12 3.318 -6.911 -3.776 1.00 4.25 H new ATOM 0 HG21 ILE A 12 2.526 -8.818 -1.044 1.00 72.55 H new ATOM 0 HG22 ILE A 12 1.720 -7.465 -0.215 1.00 72.55 H new ATOM 0 HG23 ILE A 12 1.323 -7.833 -1.910 1.00 72.55 H new ATOM 0 HD11 ILE A 12 5.691 -7.462 -4.008 1.00 52.41 H new ATOM 0 HD12 ILE A 12 5.483 -6.004 -3.009 1.00 52.41 H new ATOM 0 HD13 ILE A 12 5.853 -7.566 -2.239 1.00 52.41 H new