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+ 153:sc= -0.0902 (180deg=-0.534) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 132 N LYS A 9 -19.560 -2.439 -0.088 1.00 0.00 N ATOM 133 CA LYS A 9 -18.624 -3.152 -0.952 1.00 0.00 C ATOM 134 C LYS A 9 -17.374 -2.318 -1.215 1.00 0.00 C ATOM 135 O LYS A 9 -16.294 -2.864 -1.449 1.00 0.00 O ATOM 136 CB LYS A 9 -19.299 -3.519 -2.276 1.00 0.00 C ATOM 137 CG LYS A 9 -19.737 -2.314 -3.089 1.00 0.00 C ATOM 138 CD LYS A 9 -18.648 -1.859 -4.047 1.00 0.00 C ATOM 139 CE LYS A 9 -18.978 -2.229 -5.483 1.00 0.00 C ATOM 140 NZ LYS A 9 -19.957 -1.285 -6.090 1.00 0.00 N ATOM 0 HA LYS A 9 -18.322 -4.066 -0.440 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -18.610 -4.118 -2.872 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -20.168 -4.144 -2.070 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -20.637 -2.562 -3.652 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -19.996 -1.496 -2.417 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -18.521 -0.779 -3.969 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -17.699 -2.313 -3.762 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -18.063 -2.234 -6.076 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -19.383 -3.241 -5.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -20.155 -1.573 -7.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -20.839 -1.299 -5.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -19.561 -0.323 -6.085 1.00 0.00 H new ATOM 154 N GLN A 10 -17.524 -1.000 -1.178 1.00 0.00 N ATOM 155 CA GLN A 10 -16.402 -0.095 -1.415 1.00 0.00 C ATOM 156 C GLN A 10 -15.414 -0.140 -0.254 1.00 0.00 C ATOM 157 O GLN A 10 -14.206 -0.027 -0.450 1.00 0.00 O ATOM 158 CB GLN A 10 -16.905 1.334 -1.620 1.00 0.00 C ATOM 159 CG GLN A 10 -15.991 2.181 -2.489 1.00 0.00 C ATOM 160 CD GLN A 10 -16.758 3.130 -3.389 1.00 0.00 C ATOM 161 OE1 GLN A 10 -16.738 2.997 -4.613 1.00 0.00 O ATOM 162 NE2 GLN A 10 -17.440 4.097 -2.785 1.00 0.00 N ATOM 0 H GLN A 10 -18.410 -0.532 -0.986 1.00 0.00 H new ATOM 0 HA GLN A 10 -15.888 -0.422 -2.319 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -17.895 1.300 -2.074 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -17.016 1.814 -0.648 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -15.318 2.755 -1.851 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -15.370 1.528 -3.101 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -17.429 4.170 -1.768 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -17.975 4.766 -3.339 1.00 0.00 H new ATOM 171 N ALA A 11 -15.940 -0.308 0.955 1.00 0.00 N ATOM 172 CA ALA A 11 -15.104 -0.370 2.148 1.00 0.00 C ATOM 173 C ALA A 11 -14.297 -1.662 2.184 1.00 0.00 C ATOM 174 O ALA A 11 -13.161 -1.684 2.661 1.00 0.00 O ATOM 175 CB ALA A 11 -15.960 -0.243 3.400 1.00 0.00 C ATOM 0 H ALA A 11 -16.940 -0.403 1.134 1.00 0.00 H new ATOM 0 HA ALA A 11 -14.403 0.464 2.116 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -15.323 -0.291 4.283 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -16.488 0.711 3.385 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -16.684 -1.058 3.430 1.00 0.00 H new ATOM 181 N GLY A 12 -14.888 -2.735 1.672 1.00 0.00 N ATOM 182 CA GLY A 12 -14.209 -4.018 1.652 1.00 0.00 C ATOM 183 C GLY A 12 -13.044 -4.038 0.680 1.00 0.00 C ATOM 184 O GLY A 12 -12.075 -4.772 0.878 1.00 0.00 O ATOM 0 H GLY A 12 -15.825 -2.740 1.270 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -13.848 -4.251 2.654 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -14.920 -4.798 1.380 1.00 0.00 H new ATOM 188 N LYS A 13 -13.137 -3.226 -0.367 1.00 0.00 N ATOM 189 CA LYS A 13 -12.086 -3.150 -1.372 1.00 0.00 C ATOM 190 C LYS A 13 -10.859 -2.427 -0.822 1.00 0.00 C ATOM 191 O LYS A 13 -9.724 -2.834 -1.066 1.00 0.00 O ATOM 192 CB LYS A 13 -12.600 -2.434 -2.622 1.00 0.00 C ATOM 193 CG LYS A 13 -12.427 -3.240 -3.899 1.00 0.00 C ATOM 194 CD LYS A 13 -13.365 -4.435 -3.933 1.00 0.00 C ATOM 195 CE LYS A 13 -12.682 -5.664 -4.514 1.00 0.00 C ATOM 196 NZ LYS A 13 -13.336 -6.926 -4.071 1.00 0.00 N ATOM 0 H LYS A 13 -13.931 -2.610 -0.541 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.796 -4.166 -1.638 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -13.657 -2.202 -2.489 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -12.076 -1.484 -2.728 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.617 -2.602 -4.762 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.395 -3.583 -3.977 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -13.713 -4.654 -2.924 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -14.245 -4.191 -4.528 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.700 -5.609 -5.602 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.634 -5.673 -4.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -12.840 -7.739 -4.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -13.296 -6.992 -3.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -14.329 -6.930 -4.380 1.00 0.00 H new ATOM 210 N VAL A 14 -11.098 -1.353 -0.077 1.00 0.00 N ATOM 211 CA VAL A 14 -10.020 -0.572 0.509 1.00 0.00 C ATOM 212 C VAL A 14 -9.159 -1.423 1.436 1.00 0.00 C ATOM 213 O VAL A 14 -7.957 -1.192 1.569 1.00 0.00 O ATOM 214 CB VAL A 14 -10.573 0.628 1.299 1.00 0.00 C ATOM 215 CG1 VAL A 14 -9.462 1.615 1.594 1.00 0.00 C ATOM 216 CG2 VAL A 14 -11.705 1.304 0.541 1.00 0.00 C ATOM 0 H VAL A 14 -12.033 -1.004 0.135 1.00 0.00 H new ATOM 0 HA VAL A 14 -9.405 -0.210 -0.315 1.00 0.00 H new ATOM 0 HB VAL A 14 -10.976 0.262 2.244 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -9.865 2.460 2.153 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -8.687 1.125 2.184 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -9.033 1.971 0.657 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -12.078 2.148 1.121 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -11.337 1.659 -0.422 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -12.512 0.590 0.380 1.00 0.00 H new ATOM 226 N ILE A 15 -9.781 -2.409 2.075 1.00 0.00 N ATOM 227 CA ILE A 15 -9.070 -3.294 2.990 1.00 0.00 C ATOM 228 C ILE A 15 -8.113 -4.210 2.235 1.00 0.00 C ATOM 229 O ILE A 15 -6.985 -4.440 2.670 1.00 0.00 O ATOM 230 CB ILE A 15 -10.044 -4.154 3.816 1.00 0.00 C ATOM 231 CG1 ILE A 15 -11.103 -3.270 4.482 1.00 0.00 C ATOM 232 CG2 ILE A 15 -9.290 -4.962 4.862 1.00 0.00 C ATOM 233 CD1 ILE A 15 -12.345 -4.025 4.901 1.00 0.00 C ATOM 0 H ILE A 15 -10.775 -2.615 1.976 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.501 -2.656 3.667 1.00 0.00 H new ATOM 0 HB ILE A 15 -10.546 -4.849 3.143 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -10.666 -2.791 5.358 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -11.386 -2.475 3.793 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -9.996 -5.563 5.435 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.573 -5.617 4.368 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -8.761 -4.285 5.533 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -13.051 -3.336 5.365 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -12.806 -4.481 4.025 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -12.074 -4.803 5.615 1.00 0.00 H new ATOM 245 N GLY A 16 -8.570 -4.729 1.100 1.00 0.00 N ATOM 246 CA GLY A 16 -7.742 -5.614 0.302 1.00 0.00 C ATOM 247 C GLY A 16 -6.603 -4.882 -0.380 1.00 0.00 C ATOM 248 O GLY A 16 -5.515 -5.433 -0.552 1.00 0.00 O ATOM 0 H GLY A 16 -9.499 -4.552 0.719 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.336 -6.399 0.939 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -8.359 -6.103 -0.452 1.00 0.00 H new ATOM 252 N LYS A 17 -6.852 -3.637 -0.770 1.00 0.00 N ATOM 253 CA LYS A 17 -5.839 -2.826 -1.437 1.00 0.00 C ATOM 254 C LYS A 17 -4.605 -2.672 -0.555 1.00 0.00 C ATOM 255 O LYS A 17 -3.482 -2.582 -1.052 1.00 0.00 O ATOM 256 CB LYS A 17 -6.406 -1.450 -1.791 1.00 0.00 C ATOM 257 CG LYS A 17 -5.460 -0.591 -2.613 1.00 0.00 C ATOM 258 CD LYS A 17 -4.747 0.438 -1.749 1.00 0.00 C ATOM 259 CE LYS A 17 -4.647 1.783 -2.453 1.00 0.00 C ATOM 260 NZ LYS A 17 -5.988 2.377 -2.708 1.00 0.00 N ATOM 0 H LYS A 17 -7.747 -3.167 -0.636 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.547 -3.334 -2.356 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.336 -1.582 -2.344 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.655 -0.922 -0.871 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.724 -1.227 -3.105 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.019 -0.083 -3.399 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.283 0.558 -0.807 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.747 0.079 -1.504 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.056 2.468 -1.845 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.119 1.660 -3.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.907 3.413 -2.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.358 2.023 -3.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.637 2.110 -1.941 1.00 0.00 H new ATOM 274 N GLY A 18 -4.822 -2.643 0.756 1.00 0.00 N ATOM 275 CA GLY A 18 -3.719 -2.506 1.686 1.00 0.00 C ATOM 276 C GLY A 18 -2.885 -3.769 1.774 1.00 0.00 C ATOM 277 O GLY A 18 -1.662 -3.704 1.898 1.00 0.00 O ATOM 0 H GLY A 18 -5.743 -2.712 1.190 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.085 -1.675 1.376 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.107 -2.259 2.674 1.00 0.00 H new ATOM 281 N LEU A 19 -3.548 -4.918 1.706 1.00 0.00 N ATOM 282 CA LEU A 19 -2.861 -6.201 1.776 1.00 0.00 C ATOM 283 C LEU A 19 -2.036 -6.439 0.517 1.00 0.00 C ATOM 284 O LEU A 19 -0.968 -7.050 0.569 1.00 0.00 O ATOM 285 CB LEU A 19 -3.870 -7.337 1.965 1.00 0.00 C ATOM 286 CG LEU A 19 -4.239 -7.642 3.418 1.00 0.00 C ATOM 287 CD1 LEU A 19 -5.652 -8.194 3.504 1.00 0.00 C ATOM 288 CD2 LEU A 19 -3.244 -8.621 4.024 1.00 0.00 C ATOM 0 H LEU A 19 -4.560 -4.987 1.602 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.188 -6.181 2.633 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.780 -7.088 1.420 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.464 -8.242 1.512 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.199 -6.713 3.987 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -5.897 -8.405 4.545 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.354 -7.460 3.107 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.720 -9.113 2.922 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.521 -8.828 5.058 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.254 -9.550 3.453 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.244 -8.188 3.996 1.00 0.00 H new ATOM 300 N ARG A 20 -2.537 -5.954 -0.613 1.00 0.00 N ATOM 301 CA ARG A 20 -1.843 -6.110 -1.885 1.00 0.00 C ATOM 302 C ARG A 20 -0.652 -5.163 -1.970 1.00 0.00 C ATOM 303 O ARG A 20 0.345 -5.461 -2.627 1.00 0.00 O ATOM 304 CB ARG A 20 -2.802 -5.849 -3.047 1.00 0.00 C ATOM 305 CG ARG A 20 -3.540 -7.092 -3.519 1.00 0.00 C ATOM 306 CD ARG A 20 -3.199 -7.434 -4.960 1.00 0.00 C ATOM 307 NE ARG A 20 -3.646 -8.777 -5.325 1.00 0.00 N ATOM 308 CZ ARG A 20 -3.227 -9.429 -6.408 1.00 0.00 C ATOM 309 NH1 ARG A 20 -2.353 -8.865 -7.234 1.00 0.00 N ATOM 310 NH2 ARG A 20 -3.683 -10.648 -6.667 1.00 0.00 N ATOM 0 H ARG A 20 -3.421 -5.449 -0.674 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.476 -7.134 -1.950 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.531 -5.097 -2.744 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.241 -5.430 -3.883 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.285 -7.933 -2.875 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.615 -6.934 -3.427 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -3.662 -6.705 -5.625 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.121 -7.359 -5.105 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.318 -9.242 -4.715 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.999 -7.928 -7.040 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -2.035 -9.369 -8.062 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.355 -11.086 -6.037 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -3.362 -11.147 -7.497 1.00 0.00 H new ATOM 324 N ALA A 21 -0.763 -4.020 -1.298 1.00 0.00 N ATOM 325 CA ALA A 21 0.306 -3.031 -1.296 1.00 0.00 C ATOM 326 C ALA A 21 1.460 -3.473 -0.406 1.00 0.00 C ATOM 327 O ALA A 21 2.627 -3.275 -0.738 1.00 0.00 O ATOM 328 CB ALA A 21 -0.227 -1.680 -0.844 1.00 0.00 C ATOM 0 H ALA A 21 -1.582 -3.758 -0.749 1.00 0.00 H new ATOM 0 HA ALA A 21 0.684 -2.937 -2.314 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.582 -0.950 -0.847 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.013 -1.353 -1.524 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.633 -1.768 0.164 1.00 0.00 H new ATOM 334 N ILE A 22 1.124 -4.078 0.729 1.00 0.00 N ATOM 335 CA ILE A 22 2.131 -4.553 1.667 1.00 0.00 C ATOM 336 C ILE A 22 2.890 -5.748 1.094 1.00 0.00 C ATOM 337 O ILE A 22 4.049 -5.982 1.437 1.00 0.00 O ATOM 338 CB ILE A 22 1.504 -4.952 3.016 1.00 0.00 C ATOM 339 CG1 ILE A 22 0.666 -3.800 3.572 1.00 0.00 C ATOM 340 CG2 ILE A 22 2.587 -5.351 4.011 1.00 0.00 C ATOM 341 CD1 ILE A 22 -0.552 -4.257 4.346 1.00 0.00 C ATOM 0 H ILE A 22 0.162 -4.250 1.020 1.00 0.00 H new ATOM 0 HA ILE A 22 2.825 -3.729 1.833 1.00 0.00 H new ATOM 0 HB ILE A 22 0.852 -5.811 2.855 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.291 -3.188 4.222 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.345 -3.164 2.747 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.126 -5.630 4.958 1.00 0.00 H new ATOM 0 HG22 ILE A 22 3.148 -6.198 3.617 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.263 -4.511 4.170 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -1.099 -3.387 4.711 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.198 -4.845 3.694 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.237 -4.869 5.192 1.00 0.00 H new ATOM 353 N ASN A 23 2.229 -6.496 0.216 1.00 0.00 N ATOM 354 CA ASN A 23 2.843 -7.665 -0.404 1.00 0.00 C ATOM 355 C ASN A 23 3.883 -7.245 -1.439 1.00 0.00 C ATOM 356 O ASN A 23 4.960 -7.836 -1.526 1.00 0.00 O ATOM 357 CB ASN A 23 1.773 -8.541 -1.061 1.00 0.00 C ATOM 358 CG ASN A 23 2.022 -10.020 -0.841 1.00 0.00 C ATOM 359 OD1 ASN A 23 1.295 -10.681 -0.098 1.00 0.00 O ATOM 360 ND2 ASN A 23 3.055 -10.549 -1.486 1.00 0.00 N ATOM 0 H ASN A 23 1.270 -6.314 -0.082 1.00 0.00 H new ATOM 0 HA ASN A 23 3.343 -8.241 0.375 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.794 -8.277 -0.660 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.745 -8.335 -2.131 1.00 0.00 H new ATOM 0 HD21 ASN A 23 3.272 -11.539 -1.376 1.00 0.00 H new ATOM 0 HD22 ASN A 23 3.631 -9.965 -2.092 1.00 0.00 H new ATOM 367 N ILE A 24 3.555 -6.221 -2.220 1.00 0.00 N ATOM 368 CA ILE A 24 4.461 -5.722 -3.246 1.00 0.00 C ATOM 369 C ILE A 24 5.629 -4.965 -2.621 1.00 0.00 C ATOM 370 O ILE A 24 6.752 -5.008 -3.130 1.00 0.00 O ATOM 371 CB ILE A 24 3.733 -4.795 -4.238 1.00 0.00 C ATOM 372 CG1 ILE A 24 2.463 -5.467 -4.762 1.00 0.00 C ATOM 373 CG2 ILE A 24 4.655 -4.421 -5.391 1.00 0.00 C ATOM 374 CD1 ILE A 24 1.412 -4.487 -5.237 1.00 0.00 C ATOM 0 H ILE A 24 2.668 -5.721 -2.161 1.00 0.00 H new ATOM 0 HA ILE A 24 4.839 -6.590 -3.786 1.00 0.00 H new ATOM 0 HB ILE A 24 3.449 -3.882 -3.715 1.00 0.00 H new ATOM 0 HG12 ILE A 24 2.726 -6.132 -5.585 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.039 -6.088 -3.973 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.125 -3.766 -6.083 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.533 -3.905 -5.002 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.968 -5.324 -5.914 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.540 -5.034 -5.595 1.00 0.00 H new ATOM 0 HD12 ILE A 24 1.120 -3.838 -4.411 1.00 0.00 H new ATOM 0 HD13 ILE A 24 1.818 -3.882 -6.048 1.00 0.00 H new