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= -0.0877 K(o=-0.088,f=-1.5!) 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 X(o=0,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 132 N LYS A 9 -18.880 -1.846 2.218 1.00 0.00 N ATOM 133 CA LYS A 9 -18.456 -2.976 1.398 1.00 0.00 C ATOM 134 C LYS A 9 -17.463 -2.530 0.331 1.00 0.00 C ATOM 135 O LYS A 9 -16.519 -3.253 0.008 1.00 0.00 O ATOM 136 CB LYS A 9 -19.668 -3.640 0.741 1.00 0.00 C ATOM 137 CG LYS A 9 -20.516 -4.452 1.707 1.00 0.00 C ATOM 138 CD LYS A 9 -20.925 -5.788 1.104 1.00 0.00 C ATOM 139 CE LYS A 9 -20.132 -6.938 1.703 1.00 0.00 C ATOM 140 NZ LYS A 9 -18.936 -7.275 0.886 1.00 0.00 N ATOM 0 HA LYS A 9 -17.963 -3.700 2.047 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -20.290 -2.870 0.284 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -19.324 -4.291 -0.063 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -19.958 -4.623 2.627 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -21.407 -3.885 1.975 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -21.989 -5.953 1.272 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -20.772 -5.763 0.025 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -19.819 -6.675 2.713 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -20.773 -7.816 1.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -18.424 -8.064 1.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -19.236 -7.551 -0.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -18.311 -6.446 0.827 1.00 0.00 H new ATOM 154 N GLN A 10 -17.679 -1.338 -0.206 1.00 0.00 N ATOM 155 CA GLN A 10 -16.801 -0.792 -1.234 1.00 0.00 C ATOM 156 C GLN A 10 -15.469 -0.362 -0.630 1.00 0.00 C ATOM 157 O GLN A 10 -14.420 -0.472 -1.267 1.00 0.00 O ATOM 158 CB GLN A 10 -17.467 0.396 -1.932 1.00 0.00 C ATOM 159 CG GLN A 10 -16.914 0.672 -3.320 1.00 0.00 C ATOM 160 CD GLN A 10 -17.043 2.130 -3.718 1.00 0.00 C ATOM 161 OE1 GLN A 10 -17.653 2.928 -3.006 1.00 0.00 O ATOM 162 NE2 GLN A 10 -16.469 2.485 -4.863 1.00 0.00 N ATOM 0 H GLN A 10 -18.455 -0.729 0.053 1.00 0.00 H new ATOM 0 HA GLN A 10 -16.614 -1.573 -1.971 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -18.538 0.209 -2.007 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -17.341 1.286 -1.316 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -15.864 0.381 -3.354 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -17.440 0.053 -4.047 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -15.973 1.790 -5.422 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -16.524 3.452 -5.183 1.00 0.00 H new ATOM 171 N ALA A 11 -15.518 0.126 0.606 1.00 0.00 N ATOM 172 CA ALA A 11 -14.317 0.570 1.300 1.00 0.00 C ATOM 173 C ALA A 11 -13.435 -0.616 1.676 1.00 0.00 C ATOM 174 O ALA A 11 -12.209 -0.519 1.668 1.00 0.00 O ATOM 175 CB ALA A 11 -14.688 1.369 2.541 1.00 0.00 C ATOM 0 H ALA A 11 -16.378 0.223 1.146 1.00 0.00 H new ATOM 0 HA ALA A 11 -13.752 1.213 0.625 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -13.780 1.694 3.049 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -15.273 2.241 2.251 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -15.276 0.745 3.213 1.00 0.00 H new ATOM 181 N GLY A 12 -14.072 -1.738 2.002 1.00 0.00 N ATOM 182 CA GLY A 12 -13.333 -2.928 2.371 1.00 0.00 C ATOM 183 C GLY A 12 -12.604 -3.539 1.190 1.00 0.00 C ATOM 184 O GLY A 12 -11.556 -4.166 1.356 1.00 0.00 O ATOM 0 H GLY A 12 -15.087 -1.842 2.016 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -12.613 -2.679 3.151 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -14.019 -3.663 2.793 1.00 0.00 H new ATOM 188 N LYS A 13 -13.157 -3.352 -0.003 1.00 0.00 N ATOM 189 CA LYS A 13 -12.555 -3.885 -1.217 1.00 0.00 C ATOM 190 C LYS A 13 -11.288 -3.114 -1.575 1.00 0.00 C ATOM 191 O LYS A 13 -10.288 -3.698 -1.991 1.00 0.00 O ATOM 192 CB LYS A 13 -13.554 -3.826 -2.376 1.00 0.00 C ATOM 193 CG LYS A 13 -13.860 -5.184 -2.987 1.00 0.00 C ATOM 194 CD LYS A 13 -14.493 -6.118 -1.971 1.00 0.00 C ATOM 195 CE LYS A 13 -15.397 -7.142 -2.642 1.00 0.00 C ATOM 196 NZ LYS A 13 -15.619 -8.336 -1.781 1.00 0.00 N ATOM 0 H LYS A 13 -14.023 -2.834 -0.154 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.286 -4.926 -1.037 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.483 -3.379 -2.021 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -13.160 -3.169 -3.151 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -14.531 -5.060 -3.837 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -12.941 -5.628 -3.369 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -13.712 -6.632 -1.412 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -15.070 -5.537 -1.252 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -16.356 -6.681 -2.877 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -14.953 -7.454 -3.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -16.240 -9.009 -2.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -14.707 -8.792 -1.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -16.066 -8.043 -0.889 1.00 0.00 H new ATOM 210 N VAL A 14 -11.338 -1.795 -1.406 1.00 0.00 N ATOM 211 CA VAL A 14 -10.202 -0.939 -1.705 1.00 0.00 C ATOM 212 C VAL A 14 -8.980 -1.348 -0.889 1.00 0.00 C ATOM 213 O VAL A 14 -7.842 -1.180 -1.329 1.00 0.00 O ATOM 214 CB VAL A 14 -10.525 0.538 -1.422 1.00 0.00 C ATOM 215 CG1 VAL A 14 -9.486 1.434 -2.060 1.00 0.00 C ATOM 216 CG2 VAL A 14 -11.920 0.893 -1.918 1.00 0.00 C ATOM 0 H VAL A 14 -12.159 -1.297 -1.062 1.00 0.00 H new ATOM 0 HA VAL A 14 -9.983 -1.057 -2.766 1.00 0.00 H new ATOM 0 HB VAL A 14 -10.502 0.694 -0.343 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -9.727 2.476 -1.852 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -8.503 1.200 -1.651 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -9.478 1.272 -3.138 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -12.125 1.942 -1.707 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -11.979 0.721 -2.993 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -12.656 0.270 -1.410 1.00 0.00 H new ATOM 226 N ILE A 15 -9.222 -1.883 0.303 1.00 0.00 N ATOM 227 CA ILE A 15 -8.143 -2.316 1.181 1.00 0.00 C ATOM 228 C ILE A 15 -7.378 -3.483 0.567 1.00 0.00 C ATOM 229 O ILE A 15 -6.152 -3.552 0.664 1.00 0.00 O ATOM 230 CB ILE A 15 -8.675 -2.734 2.568 1.00 0.00 C ATOM 231 CG1 ILE A 15 -9.537 -1.618 3.165 1.00 0.00 C ATOM 232 CG2 ILE A 15 -7.524 -3.076 3.499 1.00 0.00 C ATOM 233 CD1 ILE A 15 -10.460 -2.092 4.265 1.00 0.00 C ATOM 0 H ILE A 15 -10.158 -2.027 0.683 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.472 -1.466 1.304 1.00 0.00 H new ATOM 0 HB ILE A 15 -9.294 -3.623 2.449 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -8.886 -0.838 3.559 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -10.132 -1.166 2.372 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -7.918 -3.368 4.472 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -6.948 -3.900 3.078 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -6.879 -2.205 3.615 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -11.040 -1.249 4.642 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -11.136 -2.851 3.871 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -9.870 -2.518 5.077 1.00 0.00 H new ATOM 245 N GLY A 16 -8.105 -4.396 -0.065 1.00 0.00 N ATOM 246 CA GLY A 16 -7.477 -5.545 -0.687 1.00 0.00 C ATOM 247 C GLY A 16 -6.493 -5.147 -1.769 1.00 0.00 C ATOM 248 O GLY A 16 -5.446 -5.772 -1.925 1.00 0.00 O ATOM 0 H GLY A 16 -9.120 -4.361 -0.158 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -6.960 -6.130 0.074 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -8.245 -6.188 -1.116 1.00 0.00 H new ATOM 252 N LYS A 17 -6.829 -4.099 -2.516 1.00 0.00 N ATOM 253 CA LYS A 17 -5.964 -3.616 -3.587 1.00 0.00 C ATOM 254 C LYS A 17 -4.590 -3.255 -3.041 1.00 0.00 C ATOM 255 O LYS A 17 -3.569 -3.512 -3.679 1.00 0.00 O ATOM 256 CB LYS A 17 -6.591 -2.404 -4.273 1.00 0.00 C ATOM 257 CG LYS A 17 -5.847 -1.957 -5.520 1.00 0.00 C ATOM 258 CD LYS A 17 -6.728 -1.104 -6.421 1.00 0.00 C ATOM 259 CE LYS A 17 -5.952 0.058 -7.021 1.00 0.00 C ATOM 260 NZ LYS A 17 -6.854 1.154 -7.472 1.00 0.00 N ATOM 0 H LYS A 17 -7.693 -3.569 -2.399 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.849 -4.414 -4.321 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.621 -2.641 -4.540 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.628 -1.576 -3.566 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.962 -1.390 -5.233 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.500 -2.831 -6.071 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.138 -1.721 -7.221 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.573 -0.722 -5.849 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.250 0.446 -6.282 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.362 -0.297 -7.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.287 1.927 -7.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.507 0.791 -8.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.399 1.511 -6.661 1.00 0.00 H new ATOM 274 N GLY A 18 -4.571 -2.668 -1.851 1.00 0.00 N ATOM 275 CA GLY A 18 -3.316 -2.292 -1.231 1.00 0.00 C ATOM 276 C GLY A 18 -2.492 -3.504 -0.851 1.00 0.00 C ATOM 277 O GLY A 18 -1.270 -3.501 -0.988 1.00 0.00 O ATOM 0 H GLY A 18 -5.403 -2.446 -1.304 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.746 -1.665 -1.916 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.515 -1.694 -0.342 1.00 0.00 H new ATOM 281 N LEU A 19 -3.168 -4.548 -0.376 1.00 0.00 N ATOM 282 CA LEU A 19 -2.495 -5.777 0.017 1.00 0.00 C ATOM 283 C LEU A 19 -1.818 -6.421 -1.187 1.00 0.00 C ATOM 284 O LEU A 19 -0.701 -6.930 -1.086 1.00 0.00 O ATOM 285 CB LEU A 19 -3.493 -6.754 0.644 1.00 0.00 C ATOM 286 CG LEU A 19 -3.625 -6.656 2.165 1.00 0.00 C ATOM 287 CD1 LEU A 19 -4.659 -7.646 2.675 1.00 0.00 C ATOM 288 CD2 LEU A 19 -2.278 -6.898 2.833 1.00 0.00 C ATOM 0 H LEU A 19 -4.181 -4.564 -0.255 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.733 -5.531 0.757 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.473 -6.585 0.198 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.195 -7.770 0.385 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.959 -5.650 2.418 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.739 -7.562 3.759 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.626 -7.428 2.221 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.354 -8.659 2.411 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.390 -6.825 3.915 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.916 -7.893 2.572 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.563 -6.150 2.491 1.00 0.00 H new ATOM 300 N ARG A 20 -2.500 -6.390 -2.328 1.00 0.00 N ATOM 301 CA ARG A 20 -1.960 -6.966 -3.554 1.00 0.00 C ATOM 302 C ARG A 20 -0.675 -6.251 -3.958 1.00 0.00 C ATOM 303 O ARG A 20 0.253 -6.869 -4.482 1.00 0.00 O ATOM 304 CB ARG A 20 -2.988 -6.876 -4.684 1.00 0.00 C ATOM 305 CG ARG A 20 -3.744 -8.173 -4.920 1.00 0.00 C ATOM 306 CD ARG A 20 -4.774 -8.024 -6.028 1.00 0.00 C ATOM 307 NE ARG A 20 -5.643 -9.195 -6.131 1.00 0.00 N ATOM 308 CZ ARG A 20 -5.289 -10.328 -6.733 1.00 0.00 C ATOM 309 NH1 ARG A 20 -4.087 -10.449 -7.283 1.00 0.00 N ATOM 310 NH2 ARG A 20 -6.138 -11.346 -6.781 1.00 0.00 N ATOM 0 H ARG A 20 -3.425 -5.973 -2.429 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.733 -8.016 -3.369 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.702 -6.085 -4.453 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.480 -6.588 -5.604 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.040 -8.963 -5.180 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.240 -8.479 -3.999 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.381 -7.138 -5.842 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.264 -7.867 -6.978 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.574 -9.141 -5.718 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -3.428 -9.671 -7.246 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -3.822 -11.320 -7.743 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.062 -11.260 -6.357 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -5.867 -12.215 -7.242 1.00 0.00 H new ATOM 324 N ALA A 21 -0.626 -4.947 -3.704 1.00 0.00 N ATOM 325 CA ALA A 21 0.547 -4.150 -4.034 1.00 0.00 C ATOM 326 C ALA A 21 1.692 -4.459 -3.081 1.00 0.00 C ATOM 327 O ALA A 21 2.851 -4.536 -3.489 1.00 0.00 O ATOM 328 CB ALA A 21 0.206 -2.666 -3.998 1.00 0.00 C ATOM 0 H ALA A 21 -1.385 -4.421 -3.271 1.00 0.00 H new ATOM 0 HA ALA A 21 0.866 -4.408 -5.044 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.093 -2.083 -4.247 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.581 -2.456 -4.722 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.138 -2.396 -3.000 1.00 0.00 H new ATOM 334 N ILE A 22 1.357 -4.640 -1.810 1.00 0.00 N ATOM 335 CA ILE A 22 2.355 -4.952 -0.794 1.00 0.00 C ATOM 336 C ILE A 22 2.955 -6.334 -1.029 1.00 0.00 C ATOM 337 O ILE A 22 4.075 -6.615 -0.603 1.00 0.00 O ATOM 338 CB ILE A 22 1.754 -4.895 0.624 1.00 0.00 C ATOM 339 CG1 ILE A 22 1.059 -3.553 0.856 1.00 0.00 C ATOM 340 CG2 ILE A 22 2.837 -5.123 1.671 1.00 0.00 C ATOM 341 CD1 ILE A 22 -0.157 -3.648 1.752 1.00 0.00 C ATOM 0 H ILE A 22 0.402 -4.576 -1.458 1.00 0.00 H new ATOM 0 HA ILE A 22 3.138 -4.198 -0.873 1.00 0.00 H new ATOM 0 HB ILE A 22 1.012 -5.688 0.717 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.771 -2.856 1.297 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.760 -3.137 -0.106 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.395 -5.079 2.667 1.00 0.00 H new ATOM 0 HG22 ILE A 22 3.291 -6.102 1.518 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.601 -4.351 1.579 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.599 -2.659 1.872 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.888 -4.320 1.303 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.139 -4.034 2.727 1.00 0.00 H new ATOM 353 N ASN A 23 2.203 -7.196 -1.711 1.00 0.00 N ATOM 354 CA ASN A 23 2.663 -8.546 -2.002 1.00 0.00 C ATOM 355 C ASN A 23 3.787 -8.525 -3.033 1.00 0.00 C ATOM 356 O ASN A 23 4.788 -9.224 -2.890 1.00 0.00 O ATOM 357 CB ASN A 23 1.504 -9.404 -2.514 1.00 0.00 C ATOM 358 CG ASN A 23 1.624 -10.854 -2.087 1.00 0.00 C ATOM 359 OD1 ASN A 23 2.684 -11.466 -2.220 1.00 0.00 O ATOM 360 ND2 ASN A 23 0.535 -11.410 -1.570 1.00 0.00 N ATOM 0 H ASN A 23 1.273 -6.981 -2.071 1.00 0.00 H new ATOM 0 HA ASN A 23 3.046 -8.980 -1.078 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.563 -8.996 -2.145 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.469 -9.350 -3.602 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.555 -12.383 -1.264 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.322 -10.864 -1.479 1.00 0.00 H new ATOM 367 N ILE A 24 3.614 -7.711 -4.069 1.00 0.00 N ATOM 368 CA ILE A 24 4.614 -7.595 -5.125 1.00 0.00 C ATOM 369 C ILE A 24 5.799 -6.751 -4.667 1.00 0.00 C ATOM 370 O ILE A 24 6.920 -6.931 -5.140 1.00 0.00 O ATOM 371 CB ILE A 24 4.017 -6.972 -6.401 1.00 0.00 C ATOM 372 CG1 ILE A 24 2.718 -7.685 -6.787 1.00 0.00 C ATOM 373 CG2 ILE A 24 5.021 -7.036 -7.542 1.00 0.00 C ATOM 374 CD1 ILE A 24 1.812 -6.856 -7.668 1.00 0.00 C ATOM 0 H ILE A 24 2.792 -7.122 -4.200 1.00 0.00 H new ATOM 0 HA ILE A 24 4.955 -8.606 -5.350 1.00 0.00 H new ATOM 0 HB ILE A 24 3.788 -5.925 -6.202 1.00 0.00 H new ATOM 0 HG12 ILE A 24 2.962 -8.614 -7.303 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.179 -7.957 -5.879 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.584 -6.592 -8.436 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.921 -6.486 -7.266 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.279 -8.076 -7.742 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.912 -7.424 -7.901 1.00 0.00 H new ATOM 0 HD12 ILE A 24 1.537 -5.939 -7.147 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.333 -6.606 -8.592 1.00 0.00 H new