USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 138 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0546) USER MOD Single : A 23 ASN : amide:sc= -0.0554 K(o=-0.055,f=-0.58) USER MOD ----------------------------------------------------------------- ATOM 132 N LYS A 9 -18.522 -0.607 -0.618 1.00 0.00 N ATOM 133 CA LYS A 9 -17.963 -1.232 -1.811 1.00 0.00 C ATOM 134 C LYS A 9 -16.482 -0.905 -1.952 1.00 0.00 C ATOM 135 O LYS A 9 -15.660 -1.787 -2.204 1.00 0.00 O ATOM 136 CB LYS A 9 -18.721 -0.772 -3.058 1.00 0.00 C ATOM 137 CG LYS A 9 -20.089 -1.417 -3.210 1.00 0.00 C ATOM 138 CD LYS A 9 -19.982 -2.826 -3.768 1.00 0.00 C ATOM 139 CE LYS A 9 -19.788 -3.851 -2.663 1.00 0.00 C ATOM 140 NZ LYS A 9 -20.499 -5.125 -2.956 1.00 0.00 N ATOM 0 HA LYS A 9 -18.070 -2.312 -1.709 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -18.841 0.311 -3.021 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -18.122 -0.997 -3.941 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -20.589 -1.445 -2.242 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -20.708 -0.809 -3.870 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -20.884 -3.064 -4.332 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -19.146 -2.879 -4.466 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -18.724 -4.050 -2.536 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -20.151 -3.441 -1.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -20.341 -5.797 -2.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -21.518 -4.940 -3.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -20.135 -5.530 -3.842 1.00 0.00 H new ATOM 154 N GLN A 10 -16.149 0.368 -1.780 1.00 0.00 N ATOM 155 CA GLN A 10 -14.766 0.814 -1.882 1.00 0.00 C ATOM 156 C GLN A 10 -13.933 0.245 -0.740 1.00 0.00 C ATOM 157 O GLN A 10 -12.746 -0.039 -0.904 1.00 0.00 O ATOM 158 CB GLN A 10 -14.698 2.342 -1.869 1.00 0.00 C ATOM 159 CG GLN A 10 -14.854 2.969 -3.246 1.00 0.00 C ATOM 160 CD GLN A 10 -15.292 4.418 -3.182 1.00 0.00 C ATOM 161 OE1 GLN A 10 -16.459 4.716 -2.926 1.00 0.00 O ATOM 162 NE2 GLN A 10 -14.356 5.331 -3.415 1.00 0.00 N ATOM 0 H GLN A 10 -16.817 1.109 -1.569 1.00 0.00 H new ATOM 0 HA GLN A 10 -14.358 0.450 -2.825 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -15.479 2.727 -1.213 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -13.743 2.652 -1.444 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -13.906 2.903 -3.780 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -15.584 2.398 -3.820 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -13.401 5.040 -3.623 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -14.592 6.323 -3.385 1.00 0.00 H new ATOM 171 N ALA A 11 -14.564 0.078 0.418 1.00 0.00 N ATOM 172 CA ALA A 11 -13.883 -0.465 1.587 1.00 0.00 C ATOM 173 C ALA A 11 -13.548 -1.936 1.384 1.00 0.00 C ATOM 174 O ALA A 11 -12.502 -2.413 1.827 1.00 0.00 O ATOM 175 CB ALA A 11 -14.741 -0.279 2.829 1.00 0.00 C ATOM 0 H ALA A 11 -15.545 0.311 0.571 1.00 0.00 H new ATOM 0 HA ALA A 11 -12.948 0.078 1.724 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -14.221 -0.689 3.695 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -14.927 0.783 2.987 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -15.690 -0.798 2.697 1.00 0.00 H new ATOM 181 N GLY A 12 -14.442 -2.651 0.709 1.00 0.00 N ATOM 182 CA GLY A 12 -14.221 -4.061 0.454 1.00 0.00 C ATOM 183 C GLY A 12 -13.028 -4.298 -0.450 1.00 0.00 C ATOM 184 O GLY A 12 -12.265 -5.244 -0.251 1.00 0.00 O ATOM 0 H GLY A 12 -15.315 -2.279 0.335 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -14.067 -4.580 1.400 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -15.113 -4.490 -0.003 1.00 0.00 H new ATOM 188 N LYS A 13 -12.863 -3.430 -1.444 1.00 0.00 N ATOM 189 CA LYS A 13 -11.753 -3.540 -2.378 1.00 0.00 C ATOM 190 C LYS A 13 -10.419 -3.378 -1.657 1.00 0.00 C ATOM 191 O LYS A 13 -9.457 -4.094 -1.937 1.00 0.00 O ATOM 192 CB LYS A 13 -11.887 -2.488 -3.483 1.00 0.00 C ATOM 193 CG LYS A 13 -11.843 -3.072 -4.887 1.00 0.00 C ATOM 194 CD LYS A 13 -13.197 -3.630 -5.298 1.00 0.00 C ATOM 195 CE LYS A 13 -13.059 -4.666 -6.400 1.00 0.00 C ATOM 196 NZ LYS A 13 -14.248 -4.684 -7.299 1.00 0.00 N ATOM 0 H LYS A 13 -13.486 -2.642 -1.621 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.781 -4.533 -2.827 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -12.827 -1.952 -3.351 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -11.085 -1.757 -3.377 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.535 -2.301 -5.594 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.093 -3.862 -4.931 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -13.684 -4.080 -4.433 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -13.839 -2.817 -5.639 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.164 -4.456 -6.986 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -12.925 -5.652 -5.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -14.114 -5.404 -8.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -15.099 -4.910 -6.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -14.362 -3.750 -7.743 1.00 0.00 H new ATOM 210 N VAL A 14 -10.371 -2.436 -0.720 1.00 0.00 N ATOM 211 CA VAL A 14 -9.163 -2.180 0.047 1.00 0.00 C ATOM 212 C VAL A 14 -8.715 -3.431 0.793 1.00 0.00 C ATOM 213 O VAL A 14 -7.527 -3.616 1.058 1.00 0.00 O ATOM 214 CB VAL A 14 -9.381 -1.042 1.062 1.00 0.00 C ATOM 215 CG1 VAL A 14 -8.049 -0.553 1.593 1.00 0.00 C ATOM 216 CG2 VAL A 14 -10.164 0.105 0.435 1.00 0.00 C ATOM 0 H VAL A 14 -11.159 -1.837 -0.475 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.389 -1.885 -0.661 1.00 0.00 H new ATOM 0 HB VAL A 14 -9.967 -1.431 1.894 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.216 0.251 2.309 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -7.529 -1.375 2.085 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.442 -0.183 0.767 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -10.304 0.895 1.172 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -9.612 0.499 -0.418 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -11.137 -0.258 0.102 1.00 0.00 H new ATOM 226 N ILE A 15 -9.674 -4.289 1.132 1.00 0.00 N ATOM 227 CA ILE A 15 -9.377 -5.524 1.845 1.00 0.00 C ATOM 228 C ILE A 15 -8.459 -6.422 1.023 1.00 0.00 C ATOM 229 O ILE A 15 -7.498 -6.989 1.544 1.00 0.00 O ATOM 230 CB ILE A 15 -10.666 -6.298 2.189 1.00 0.00 C ATOM 231 CG1 ILE A 15 -11.645 -5.392 2.939 1.00 0.00 C ATOM 232 CG2 ILE A 15 -10.341 -7.534 3.017 1.00 0.00 C ATOM 233 CD1 ILE A 15 -12.964 -6.062 3.262 1.00 0.00 C ATOM 0 H ILE A 15 -10.663 -4.150 0.924 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.874 -5.245 2.771 1.00 0.00 H new ATOM 0 HB ILE A 15 -11.135 -6.621 1.260 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -11.180 -5.058 3.866 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -11.836 -4.502 2.339 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -11.262 -8.068 3.251 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -9.677 -8.187 2.451 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -9.851 -7.233 3.943 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -13.608 -5.361 3.793 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -13.451 -6.372 2.337 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -12.784 -6.936 3.888 1.00 0.00 H new ATOM 245 N GLY A 16 -8.758 -6.545 -0.267 1.00 0.00 N ATOM 246 CA GLY A 16 -7.947 -7.373 -1.139 1.00 0.00 C ATOM 247 C GLY A 16 -6.606 -6.741 -1.447 1.00 0.00 C ATOM 248 O GLY A 16 -5.565 -7.386 -1.320 1.00 0.00 O ATOM 0 H GLY A 16 -9.547 -6.086 -0.723 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.789 -8.345 -0.671 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -8.485 -7.552 -2.070 1.00 0.00 H new ATOM 252 N LYS A 17 -6.629 -5.473 -1.849 1.00 0.00 N ATOM 253 CA LYS A 17 -5.402 -4.755 -2.172 1.00 0.00 C ATOM 254 C LYS A 17 -4.452 -4.755 -0.980 1.00 0.00 C ATOM 255 O LYS A 17 -3.235 -4.827 -1.143 1.00 0.00 O ATOM 256 CB LYS A 17 -5.717 -3.317 -2.591 1.00 0.00 C ATOM 257 CG LYS A 17 -4.625 -2.677 -3.434 1.00 0.00 C ATOM 258 CD LYS A 17 -5.193 -1.626 -4.376 1.00 0.00 C ATOM 259 CE LYS A 17 -5.293 -2.149 -5.801 1.00 0.00 C ATOM 260 NZ LYS A 17 -6.112 -3.390 -5.881 1.00 0.00 N ATOM 0 H LYS A 17 -7.482 -4.924 -1.958 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.918 -5.265 -3.005 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.651 -3.307 -3.153 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.876 -2.713 -1.697 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.882 -2.219 -2.782 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.112 -3.446 -4.012 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.180 -1.321 -4.029 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.560 -0.739 -4.357 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.732 -1.382 -6.439 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.293 -2.349 -6.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.283 -3.629 -6.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.604 -4.172 -5.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.022 -3.237 -5.400 1.00 0.00 H new ATOM 274 N GLY A 18 -5.022 -4.686 0.216 1.00 0.00 N ATOM 275 CA GLY A 18 -4.213 -4.689 1.420 1.00 0.00 C ATOM 276 C GLY A 18 -3.558 -6.034 1.655 1.00 0.00 C ATOM 277 O GLY A 18 -2.416 -6.107 2.109 1.00 0.00 O ATOM 0 H GLY A 18 -6.028 -4.628 0.374 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.445 -3.919 1.344 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.836 -4.434 2.277 1.00 0.00 H new ATOM 281 N LEU A 19 -4.282 -7.103 1.337 1.00 0.00 N ATOM 282 CA LEU A 19 -3.759 -8.453 1.507 1.00 0.00 C ATOM 283 C LEU A 19 -2.608 -8.700 0.540 1.00 0.00 C ATOM 284 O LEU A 19 -1.591 -9.290 0.907 1.00 0.00 O ATOM 285 CB LEU A 19 -4.864 -9.486 1.282 1.00 0.00 C ATOM 286 CG LEU A 19 -4.564 -10.885 1.821 1.00 0.00 C ATOM 287 CD1 LEU A 19 -5.839 -11.562 2.295 1.00 0.00 C ATOM 288 CD2 LEU A 19 -3.875 -11.728 0.758 1.00 0.00 C ATOM 0 H LEU A 19 -5.229 -7.060 0.961 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.389 -8.554 2.527 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.780 -9.123 1.748 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.058 -9.560 0.212 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.892 -10.787 2.674 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -5.604 -12.556 2.675 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.293 -10.968 3.089 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.537 -11.648 1.462 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.669 -12.721 1.158 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.524 -11.816 -0.114 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.939 -11.252 0.467 1.00 0.00 H new ATOM 300 N ARG A 20 -2.772 -8.237 -0.695 1.00 0.00 N ATOM 301 CA ARG A 20 -1.741 -8.398 -1.712 1.00 0.00 C ATOM 302 C ARG A 20 -0.538 -7.515 -1.400 1.00 0.00 C ATOM 303 O ARG A 20 0.588 -7.822 -1.787 1.00 0.00 O ATOM 304 CB ARG A 20 -2.301 -8.059 -3.095 1.00 0.00 C ATOM 305 CG ARG A 20 -2.554 -9.281 -3.965 1.00 0.00 C ATOM 306 CD ARG A 20 -3.099 -8.894 -5.332 1.00 0.00 C ATOM 307 NE ARG A 20 -2.246 -9.373 -6.416 1.00 0.00 N ATOM 308 CZ ARG A 20 -2.648 -9.489 -7.681 1.00 0.00 C ATOM 309 NH1 ARG A 20 -3.888 -9.163 -8.020 1.00 0.00 N ATOM 310 NH2 ARG A 20 -1.807 -9.931 -8.606 1.00 0.00 N ATOM 0 H ARG A 20 -3.608 -7.748 -1.015 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.416 -9.438 -1.711 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.234 -7.509 -2.975 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.604 -7.396 -3.608 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -1.626 -9.839 -4.088 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.261 -9.944 -3.465 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.102 -9.304 -5.452 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.188 -7.809 -5.393 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.286 -9.634 -6.192 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.538 -8.822 -7.311 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -4.192 -9.253 -8.989 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -0.852 -10.182 -8.349 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -2.115 -10.020 -9.574 1.00 0.00 H new ATOM 324 N ALA A 21 -0.786 -6.414 -0.692 1.00 0.00 N ATOM 325 CA ALA A 21 0.275 -5.489 -0.323 1.00 0.00 C ATOM 326 C ALA A 21 1.156 -6.077 0.772 1.00 0.00 C ATOM 327 O ALA A 21 2.378 -5.941 0.741 1.00 0.00 O ATOM 328 CB ALA A 21 -0.314 -4.159 0.128 1.00 0.00 C ATOM 0 H ALA A 21 -1.713 -6.144 -0.364 1.00 0.00 H new ATOM 0 HA ALA A 21 0.896 -5.318 -1.202 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.492 -3.478 0.401 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.897 -3.725 -0.685 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.960 -4.321 0.991 1.00 0.00 H new ATOM 334 N ILE A 22 0.524 -6.736 1.737 1.00 0.00 N ATOM 335 CA ILE A 22 1.250 -7.353 2.841 1.00 0.00 C ATOM 336 C ILE A 22 2.180 -8.451 2.334 1.00 0.00 C ATOM 337 O ILE A 22 3.234 -8.702 2.916 1.00 0.00 O ATOM 338 CB ILE A 22 0.287 -7.945 3.889 1.00 0.00 C ATOM 339 CG1 ILE A 22 -0.698 -6.880 4.366 1.00 0.00 C ATOM 340 CG2 ILE A 22 1.063 -8.520 5.065 1.00 0.00 C ATOM 341 CD1 ILE A 22 -2.094 -7.412 4.615 1.00 0.00 C ATOM 0 H ILE A 22 -0.488 -6.857 1.777 1.00 0.00 H new ATOM 0 HA ILE A 22 1.841 -6.568 3.313 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.276 -8.754 3.423 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.320 -6.433 5.285 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.749 -6.085 3.622 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.366 -8.933 5.794 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.728 -9.308 4.712 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.652 -7.731 5.533 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.738 -6.600 4.951 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -2.493 -7.833 3.692 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -2.057 -8.187 5.381 1.00 0.00 H new ATOM 353 N ASN A 23 1.782 -9.102 1.246 1.00 0.00 N ATOM 354 CA ASN A 23 2.582 -10.170 0.660 1.00 0.00 C ATOM 355 C ASN A 23 3.801 -9.602 -0.059 1.00 0.00 C ATOM 356 O ASN A 23 4.914 -10.101 0.095 1.00 0.00 O ATOM 357 CB ASN A 23 1.737 -10.992 -0.316 1.00 0.00 C ATOM 358 CG ASN A 23 2.160 -12.446 -0.365 1.00 0.00 C ATOM 359 OD1 ASN A 23 2.394 -13.073 0.670 1.00 0.00 O ATOM 360 ND2 ASN A 23 2.264 -12.993 -1.572 1.00 0.00 N ATOM 0 H ASN A 23 0.910 -8.908 0.753 1.00 0.00 H new ATOM 0 HA ASN A 23 2.926 -10.818 1.466 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.688 -10.931 -0.024 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.816 -10.560 -1.314 1.00 0.00 H new ATOM 0 HD21 ASN A 23 2.547 -13.968 -1.667 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.061 -12.437 -2.403 1.00 0.00 H new ATOM 367 N ILE A 24 3.579 -8.550 -0.841 1.00 0.00 N ATOM 368 CA ILE A 24 4.658 -7.906 -1.582 1.00 0.00 C ATOM 369 C ILE A 24 5.512 -7.038 -0.664 1.00 0.00 C ATOM 370 O ILE A 24 6.700 -6.829 -0.917 1.00 0.00 O ATOM 371 CB ILE A 24 4.112 -7.036 -2.731 1.00 0.00 C ATOM 372 CG1 ILE A 24 3.093 -7.823 -3.557 1.00 0.00 C ATOM 373 CG2 ILE A 24 5.249 -6.544 -3.612 1.00 0.00 C ATOM 374 CD1 ILE A 24 2.207 -6.948 -4.416 1.00 0.00 C ATOM 0 H ILE A 24 2.662 -8.125 -0.978 1.00 0.00 H new ATOM 0 HA ILE A 24 5.272 -8.703 -2.001 1.00 0.00 H new ATOM 0 HB ILE A 24 3.611 -6.168 -2.301 1.00 0.00 H new ATOM 0 HG12 ILE A 24 3.623 -8.529 -4.197 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.468 -8.410 -2.884 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.846 -5.931 -4.418 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.940 -5.949 -3.015 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.777 -7.398 -4.035 1.00 0.00 H new ATOM 0 HD11 ILE A 24 1.509 -7.573 -4.974 1.00 0.00 H new ATOM 0 HD12 ILE A 24 1.650 -6.260 -3.781 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.823 -6.380 -5.113 1.00 0.00 H new