USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=0 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= -0.312 X(o=-0.31,f=-0.14) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.305 K(o=-0.31,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 132 N LYS A 9 -19.283 -2.354 0.752 1.00 0.00 N ATOM 133 CA LYS A 9 -18.715 -3.125 -0.350 1.00 0.00 C ATOM 134 C LYS A 9 -17.436 -2.475 -0.863 1.00 0.00 C ATOM 135 O LYS A 9 -16.388 -3.116 -0.940 1.00 0.00 O ATOM 136 CB LYS A 9 -19.731 -3.257 -1.485 1.00 0.00 C ATOM 137 CG LYS A 9 -19.930 -4.685 -1.962 1.00 0.00 C ATOM 138 CD LYS A 9 -20.326 -4.735 -3.428 1.00 0.00 C ATOM 139 CE LYS A 9 -21.798 -4.400 -3.623 1.00 0.00 C ATOM 140 NZ LYS A 9 -22.499 -5.425 -4.442 1.00 0.00 N ATOM 0 HA LYS A 9 -18.470 -4.120 0.021 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -20.689 -2.858 -1.152 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -19.405 -2.644 -2.326 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -19.010 -5.250 -1.814 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -20.701 -5.166 -1.360 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -19.714 -4.033 -3.995 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -20.123 -5.729 -3.827 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -22.283 -4.319 -2.650 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -21.887 -3.427 -4.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -23.498 -5.159 -4.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -22.053 -5.485 -5.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -22.436 -6.349 -3.969 1.00 0.00 H new ATOM 154 N GLN A 10 -17.530 -1.199 -1.210 1.00 0.00 N ATOM 155 CA GLN A 10 -16.381 -0.458 -1.713 1.00 0.00 C ATOM 156 C GLN A 10 -15.285 -0.380 -0.656 1.00 0.00 C ATOM 157 O GLN A 10 -14.098 -0.343 -0.979 1.00 0.00 O ATOM 158 CB GLN A 10 -16.798 0.950 -2.140 1.00 0.00 C ATOM 159 CG GLN A 10 -17.254 1.829 -0.988 1.00 0.00 C ATOM 160 CD GLN A 10 -16.190 2.819 -0.554 1.00 0.00 C ATOM 161 OE1 GLN A 10 -15.711 3.622 -1.354 1.00 0.00 O ATOM 162 NE2 GLN A 10 -15.817 2.766 0.718 1.00 0.00 N ATOM 0 H GLN A 10 -18.391 -0.655 -1.152 1.00 0.00 H new ATOM 0 HA GLN A 10 -15.989 -0.988 -2.581 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -15.959 1.431 -2.642 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -17.605 0.875 -2.869 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -18.152 2.372 -1.283 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -17.527 1.199 -0.141 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -16.241 2.083 1.346 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -15.106 3.408 1.068 1.00 0.00 H new ATOM 171 N ALA A 11 -15.692 -0.361 0.610 1.00 0.00 N ATOM 172 CA ALA A 11 -14.745 -0.292 1.716 1.00 0.00 C ATOM 173 C ALA A 11 -13.942 -1.582 1.824 1.00 0.00 C ATOM 174 O ALA A 11 -12.761 -1.564 2.167 1.00 0.00 O ATOM 175 CB ALA A 11 -15.474 -0.008 3.020 1.00 0.00 C ATOM 0 H ALA A 11 -16.671 -0.392 0.894 1.00 0.00 H new ATOM 0 HA ALA A 11 -14.050 0.525 1.520 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -14.754 0.041 3.837 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -16.000 0.944 2.943 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -16.192 -0.804 3.216 1.00 0.00 H new ATOM 181 N GLY A 12 -14.592 -2.701 1.526 1.00 0.00 N ATOM 182 CA GLY A 12 -13.925 -3.987 1.591 1.00 0.00 C ATOM 183 C GLY A 12 -12.881 -4.145 0.504 1.00 0.00 C ATOM 184 O GLY A 12 -11.885 -4.844 0.687 1.00 0.00 O ATOM 0 H GLY A 12 -15.570 -2.740 1.240 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -13.452 -4.100 2.566 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -14.664 -4.783 1.501 1.00 0.00 H new ATOM 188 N LYS A 13 -13.109 -3.489 -0.628 1.00 0.00 N ATOM 189 CA LYS A 13 -12.180 -3.556 -1.751 1.00 0.00 C ATOM 190 C LYS A 13 -10.901 -2.786 -1.439 1.00 0.00 C ATOM 191 O LYS A 13 -9.801 -3.233 -1.762 1.00 0.00 O ATOM 192 CB LYS A 13 -12.838 -2.997 -3.016 1.00 0.00 C ATOM 193 CG LYS A 13 -12.957 -4.015 -4.138 1.00 0.00 C ATOM 194 CD LYS A 13 -13.978 -5.091 -3.806 1.00 0.00 C ATOM 195 CE LYS A 13 -14.022 -6.166 -4.880 1.00 0.00 C ATOM 196 NZ LYS A 13 -14.955 -7.272 -4.522 1.00 0.00 N ATOM 0 H LYS A 13 -13.929 -2.905 -0.793 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.920 -4.601 -1.920 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -13.832 -2.626 -2.765 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -12.260 -2.144 -3.370 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -13.245 -3.510 -5.060 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.986 -4.476 -4.317 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -13.732 -5.544 -2.846 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -14.964 -4.639 -3.701 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -14.332 -5.722 -5.826 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -13.021 -6.570 -5.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -14.956 -7.984 -5.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -14.645 -7.713 -3.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -15.916 -6.891 -4.403 1.00 0.00 H new ATOM 210 N VAL A 14 -11.053 -1.626 -0.807 1.00 0.00 N ATOM 211 CA VAL A 14 -9.916 -0.794 -0.449 1.00 0.00 C ATOM 212 C VAL A 14 -8.950 -1.550 0.454 1.00 0.00 C ATOM 213 O VAL A 14 -7.735 -1.363 0.376 1.00 0.00 O ATOM 214 CB VAL A 14 -10.369 0.492 0.263 1.00 0.00 C ATOM 215 CG1 VAL A 14 -9.234 1.494 0.305 1.00 0.00 C ATOM 216 CG2 VAL A 14 -11.589 1.091 -0.420 1.00 0.00 C ATOM 0 H VAL A 14 -11.957 -1.242 -0.533 1.00 0.00 H new ATOM 0 HA VAL A 14 -9.409 -0.527 -1.376 1.00 0.00 H new ATOM 0 HB VAL A 14 -10.649 0.238 1.286 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -9.567 2.400 0.811 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -8.390 1.065 0.846 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -8.927 1.739 -0.712 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -11.889 1.999 0.103 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -11.345 1.332 -1.455 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -12.408 0.372 -0.398 1.00 0.00 H new ATOM 226 N ILE A 15 -9.495 -2.409 1.308 1.00 0.00 N ATOM 227 CA ILE A 15 -8.681 -3.198 2.225 1.00 0.00 C ATOM 228 C ILE A 15 -7.897 -4.266 1.471 1.00 0.00 C ATOM 229 O ILE A 15 -6.796 -4.641 1.869 1.00 0.00 O ATOM 230 CB ILE A 15 -9.546 -3.876 3.307 1.00 0.00 C ATOM 231 CG1 ILE A 15 -10.451 -2.845 3.986 1.00 0.00 C ATOM 232 CG2 ILE A 15 -8.664 -4.572 4.333 1.00 0.00 C ATOM 233 CD1 ILE A 15 -11.591 -3.465 4.764 1.00 0.00 C ATOM 0 H ILE A 15 -10.498 -2.577 1.384 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.987 -2.511 2.709 1.00 0.00 H new ATOM 0 HB ILE A 15 -10.175 -4.627 2.830 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -9.851 -2.234 4.660 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -10.859 -2.176 3.228 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -9.290 -5.045 5.090 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.058 -5.330 3.837 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -8.011 -3.840 4.808 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -12.192 -2.677 5.219 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -12.214 -4.053 4.090 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -11.190 -4.112 5.544 1.00 0.00 H new ATOM 245 N GLY A 16 -8.475 -4.754 0.377 1.00 0.00 N ATOM 246 CA GLY A 16 -7.818 -5.772 -0.420 1.00 0.00 C ATOM 247 C GLY A 16 -6.783 -5.189 -1.361 1.00 0.00 C ATOM 248 O GLY A 16 -5.684 -5.727 -1.497 1.00 0.00 O ATOM 0 H GLY A 16 -9.388 -4.461 0.029 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.339 -6.494 0.241 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -8.565 -6.316 -0.998 1.00 0.00 H new ATOM 252 N LYS A 17 -7.132 -4.082 -2.009 1.00 0.00 N ATOM 253 CA LYS A 17 -6.223 -3.425 -2.940 1.00 0.00 C ATOM 254 C LYS A 17 -4.950 -2.990 -2.226 1.00 0.00 C ATOM 255 O LYS A 17 -3.847 -3.138 -2.753 1.00 0.00 O ATOM 256 CB LYS A 17 -6.900 -2.216 -3.586 1.00 0.00 C ATOM 257 CG LYS A 17 -6.304 -1.830 -4.930 1.00 0.00 C ATOM 258 CD LYS A 17 -7.160 -0.797 -5.647 1.00 0.00 C ATOM 259 CE LYS A 17 -6.524 0.581 -5.606 1.00 0.00 C ATOM 260 NZ LYS A 17 -7.198 1.532 -6.532 1.00 0.00 N ATOM 0 H LYS A 17 -8.037 -3.622 -1.906 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.960 -4.138 -3.721 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.961 -2.431 -3.717 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.828 -1.365 -2.909 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.300 -1.432 -4.782 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.206 -2.718 -5.554 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.306 -1.101 -6.684 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -8.146 -0.757 -5.185 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.569 0.971 -4.589 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.470 0.502 -5.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.734 2.461 -6.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.133 1.173 -7.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.198 1.628 -6.264 1.00 0.00 H new ATOM 274 N GLY A 18 -5.112 -2.463 -1.019 1.00 0.00 N ATOM 275 CA GLY A 18 -3.967 -2.025 -0.243 1.00 0.00 C ATOM 276 C GLY A 18 -3.125 -3.189 0.232 1.00 0.00 C ATOM 277 O GLY A 18 -1.904 -3.082 0.334 1.00 0.00 O ATOM 0 H GLY A 18 -6.015 -2.331 -0.563 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.354 -1.357 -0.847 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.311 -1.451 0.618 1.00 0.00 H new ATOM 281 N LEU A 19 -3.782 -4.309 0.516 1.00 0.00 N ATOM 282 CA LEU A 19 -3.086 -5.504 0.975 1.00 0.00 C ATOM 283 C LEU A 19 -2.259 -6.108 -0.154 1.00 0.00 C ATOM 284 O LEU A 19 -1.180 -6.654 0.077 1.00 0.00 O ATOM 285 CB LEU A 19 -4.089 -6.535 1.498 1.00 0.00 C ATOM 286 CG LEU A 19 -3.467 -7.800 2.091 1.00 0.00 C ATOM 287 CD1 LEU A 19 -4.301 -8.310 3.258 1.00 0.00 C ATOM 288 CD2 LEU A 19 -3.326 -8.874 1.025 1.00 0.00 C ATOM 0 H LEU A 19 -4.794 -4.413 0.436 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.415 -5.220 1.786 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.709 -6.062 2.259 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.751 -6.822 0.681 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.473 -7.553 2.463 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.843 -9.211 3.667 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.350 -7.544 4.032 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.308 -8.541 2.912 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.882 -9.767 1.465 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.309 -9.118 0.622 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.686 -8.508 0.222 1.00 0.00 H new ATOM 300 N ARG A 20 -2.771 -6.003 -1.376 1.00 0.00 N ATOM 301 CA ARG A 20 -2.077 -6.532 -2.543 1.00 0.00 C ATOM 302 C ARG A 20 -0.804 -5.742 -2.815 1.00 0.00 C ATOM 303 O ARG A 20 0.213 -6.305 -3.224 1.00 0.00 O ATOM 304 CB ARG A 20 -2.992 -6.494 -3.769 1.00 0.00 C ATOM 305 CG ARG A 20 -2.334 -7.015 -5.038 1.00 0.00 C ATOM 306 CD ARG A 20 -2.892 -8.369 -5.444 1.00 0.00 C ATOM 307 NE ARG A 20 -1.838 -9.290 -5.869 1.00 0.00 N ATOM 308 CZ ARG A 20 -2.055 -10.375 -6.608 1.00 0.00 C ATOM 309 NH1 ARG A 20 -3.284 -10.681 -7.005 1.00 0.00 N ATOM 310 NH2 ARG A 20 -1.041 -11.157 -6.949 1.00 0.00 N ATOM 0 H ARG A 20 -3.664 -5.556 -1.583 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.805 -7.568 -2.339 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.885 -7.085 -3.564 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.320 -5.468 -3.935 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -2.487 -6.301 -5.847 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.258 -7.096 -4.883 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -3.437 -8.803 -4.605 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.608 -8.238 -6.255 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.880 -9.089 -5.582 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.068 -10.083 -6.744 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -3.444 -11.514 -7.571 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -0.095 -10.927 -6.645 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.207 -11.989 -7.515 1.00 0.00 H new ATOM 324 N ALA A 21 -0.865 -4.436 -2.584 1.00 0.00 N ATOM 325 CA ALA A 21 0.284 -3.568 -2.801 1.00 0.00 C ATOM 326 C ALA A 21 1.366 -3.834 -1.764 1.00 0.00 C ATOM 327 O ALA A 21 2.546 -3.949 -2.096 1.00 0.00 O ATOM 328 CB ALA A 21 -0.140 -2.107 -2.764 1.00 0.00 C ATOM 0 H ALA A 21 -1.699 -3.955 -2.246 1.00 0.00 H new ATOM 0 HA ALA A 21 0.695 -3.786 -3.786 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.730 -1.471 -2.928 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.877 -1.922 -3.546 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.578 -1.880 -1.792 1.00 0.00 H new ATOM 334 N ILE A 22 0.953 -3.938 -0.509 1.00 0.00 N ATOM 335 CA ILE A 22 1.884 -4.200 0.581 1.00 0.00 C ATOM 336 C ILE A 22 2.511 -5.583 0.437 1.00 0.00 C ATOM 337 O ILE A 22 3.637 -5.814 0.879 1.00 0.00 O ATOM 338 CB ILE A 22 1.189 -4.096 1.955 1.00 0.00 C ATOM 339 CG1 ILE A 22 0.475 -2.750 2.090 1.00 0.00 C ATOM 340 CG2 ILE A 22 2.200 -4.280 3.079 1.00 0.00 C ATOM 341 CD1 ILE A 22 -0.677 -2.773 3.070 1.00 0.00 C ATOM 0 H ILE A 22 -0.021 -3.845 -0.219 1.00 0.00 H new ATOM 0 HA ILE A 22 2.664 -3.441 0.526 1.00 0.00 H new ATOM 0 HB ILE A 22 0.446 -4.890 2.028 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.196 -1.996 2.406 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.103 -2.445 1.112 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.693 -4.204 4.041 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.667 -5.261 2.992 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.965 -3.507 3.010 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -1.136 -1.786 3.115 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.418 -3.503 2.744 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.308 -3.047 4.059 1.00 0.00 H new ATOM 353 N ASN A 23 1.774 -6.500 -0.184 1.00 0.00 N ATOM 354 CA ASN A 23 2.258 -7.858 -0.390 1.00 0.00 C ATOM 355 C ASN A 23 3.390 -7.878 -1.412 1.00 0.00 C ATOM 356 O ASN A 23 4.399 -8.559 -1.225 1.00 0.00 O ATOM 357 CB ASN A 23 1.116 -8.765 -0.854 1.00 0.00 C ATOM 358 CG ASN A 23 1.093 -10.091 -0.120 1.00 0.00 C ATOM 359 OD1 ASN A 23 1.998 -10.398 0.658 1.00 0.00 O ATOM 360 ND2 ASN A 23 0.059 -10.885 -0.361 1.00 0.00 N ATOM 0 H ASN A 23 0.839 -6.325 -0.553 1.00 0.00 H new ATOM 0 HA ASN A 23 2.642 -8.231 0.560 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.166 -8.253 -0.703 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.213 -8.947 -1.924 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.009 -11.790 0.106 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.668 -10.591 -1.013 1.00 0.00 H new ATOM 367 N ILE A 24 3.218 -7.122 -2.493 1.00 0.00 N ATOM 368 CA ILE A 24 4.226 -7.049 -3.543 1.00 0.00 C ATOM 369 C ILE A 24 5.413 -6.202 -3.099 1.00 0.00 C ATOM 370 O ILE A 24 6.550 -6.449 -3.506 1.00 0.00 O ATOM 371 CB ILE A 24 3.643 -6.458 -4.842 1.00 0.00 C ATOM 372 CG1 ILE A 24 2.353 -7.187 -5.225 1.00 0.00 C ATOM 373 CG2 ILE A 24 4.662 -6.544 -5.967 1.00 0.00 C ATOM 374 CD1 ILE A 24 1.451 -6.380 -6.131 1.00 0.00 C ATOM 0 H ILE A 24 2.390 -6.552 -2.663 1.00 0.00 H new ATOM 0 HA ILE A 24 4.560 -8.068 -3.737 1.00 0.00 H new ATOM 0 HB ILE A 24 3.407 -5.407 -4.673 1.00 0.00 H new ATOM 0 HG12 ILE A 24 2.608 -8.124 -5.720 1.00 0.00 H new ATOM 0 HG13 ILE A 24 1.807 -7.444 -4.317 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.235 -6.123 -6.877 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.556 -5.984 -5.692 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.927 -7.587 -6.139 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.556 -6.958 -6.362 1.00 0.00 H new ATOM 0 HD12 ILE A 24 1.166 -5.455 -5.630 1.00 0.00 H new ATOM 0 HD13 ILE A 24 1.979 -6.145 -7.055 1.00 0.00 H new