!standard amino acid flexible rigid body models - Engh & Huber I ALA 5 1 2 1 3 N N 1.181 0.790 -0.043 CA C 0.017 -0.069 0.143 C C 0.143 -0.898 1.417 O O -0.834 -1.095 2.139 CB C -0.173 -0.973 -1.065 1 2 3 1 4 I ARG 11 2 2 1 3 N N 0.731 -1.155 -0.509 CA C 0.002 -0.007 0.017 C C -1.472 -0.337 0.225 O O -2.037 -0.056 1.282 CB C 0.144 1.194 -0.921 CG C 1.557 1.750 -1.008 CD C 1.637 2.901 -1.996 NE N 2.982 3.466 -2.071 CZ C 3.323 4.481 -2.857 NH1 N 2.417 5.048 -3.643 NH2 N 4.571 4.931 -2.859 1 2 3 1 4 4 2 5 6 6 7 8 9 10 11 5 6 5 7 8 9 10 11 6 7 4 8 9 10 11 7 8 3 9 10 11 I ASN 8 2 2 1 3 N N 0.249 0.264 1.459 CA C -0.058 0.172 0.037 C C -0.948 -1.024 -0.285 O O -0.740 -1.713 -1.284 CB C 1.230 0.106 -0.786 CG C 2.052 1.375 -0.684 OD1 O 1.536 2.437 -0.337 ND2 N 3.341 1.272 -0.988 1 2 3 1 4 2 2 5 3 6 7 8 5 6 2 7 8 I ASP 8 2 2 1 3 N N 1.073 -0.812 -0.461 CA C 0.043 0.016 0.155 C C -1.286 -0.121 -0.579 O O -1.341 -0.040 -1.806 CB C 0.480 1.482 0.182 CG C 1.569 1.746 1.204 OD1 O 1.796 0.877 2.072 OD2 O 2.197 2.824 1.140 1 2 3 1 4 2 2 5 3 6 7 8 5 6 2 7 8 I CYS 6 2 2 1 3 N N 1.531 0.067 -0.615 CA C 0.255 0.007 0.087 C C 0.283 -1.043 1.192 O O -0.326 -0.864 2.248 CB C -0.882 -0.290 -0.892 SG S -1.220 1.039 -2.070 1 2 3 1 4 1 2 5 1 6 I GLN 9 2 2 1 3 N N -1.328 0.837 -0.534 CA C -0.136 0.182 -0.007 C C 0.801 1.190 0.650 O O 1.837 0.821 1.202 CB C 0.598 -0.571 -1.119 CG C -0.074 -1.869 -1.536 CD C 0.725 -2.628 -2.577 OE1 O 1.566 -2.057 -3.270 NE2 N 0.465 -3.927 -2.691 1 2 3 1 4 3 2 5 4 6 7 8 9 5 6 3 7 8 9 6 7 2 8 9 I GLU 9 2 2 1 3 N N 0.006 1.197 -0.667 CA C 0.008 -0.079 0.038 C C 0.139 0.123 1.544 O O -0.635 -0.432 2.324 CB C 1.141 -0.972 -0.473 CG C 0.977 -1.417 -1.917 CD C 2.122 -2.290 -2.391 OE1 O 3.128 -2.402 -1.660 OE2 O 2.016 -2.865 -3.495 1 2 3 1 4 3 2 5 4 6 7 8 9 5 6 3 7 8 9 6 7 2 8 9 I GLY 4 1 2 1 3 N N 0.869 -0.868 -0.771 CA C 0.103 0.122 -0.038 C C 0.914 1.363 0.282 O O 0.604 2.092 1.224 1 2 3 1 4 I HIS 10 2 2 1 3 N N -0.431 0.288 -1.347 CA C 0.054 -0.006 -0.004 C C -0.276 1.127 0.962 O O 0.168 1.126 2.110 CB C 1.563 -0.259 -0.022 CG C 1.951 -1.548 -0.678 ND1 N 1.644 -2.779 -0.140 CD2 C 2.623 -1.796 -1.827 CE1 C 2.109 -3.730 -0.930 NE2 N 2.707 -3.161 -1.960 1 2 3 1 4 2 2 5 5 6 7 8 9 10 5 6 4 7 8 9 10 I ILE 8 2 2 1 3 N N 0.540 -1.033 0.745 CA C -0.080 -0.048 -0.133 C C -0.144 1.322 0.532 O O -0.148 2.351 -0.143 CB C -1.501 -0.475 -0.546 CG1 C -1.450 -1.743 -1.400 CG2 C -2.199 0.650 -1.295 CD1 C -2.789 -2.431 -1.552 1 2 3 1 4 2 2 5 3 6 7 8 5 6 1 8 I LEU 8 2 2 1 3 N N -0.200 -0.298 -1.331 CA C 0.054 -0.042 0.081 C C -1.084 0.753 0.712 O O -1.513 0.462 1.828 CB C 1.378 0.704 0.260 CG C 2.646 -0.065 -0.116 CD1 C 3.866 0.840 -0.041 CD2 C 2.821 -1.283 0.778 1 2 3 1 4 2 2 5 3 6 7 8 5 6 2 7 8 I LYS 9 2 2 1 3 N N -1.083 -0.104 1.281 CA C -0.121 0.120 0.210 C C 1.234 0.548 0.767 O O 2.267 -0.025 0.420 CB C -0.643 1.174 -0.769 CG C -1.822 0.711 -1.608 CD C -2.263 1.792 -2.582 CE C -3.472 1.346 -3.389 NZ N -3.916 2.394 -4.349 1 2 3 1 4 4 2 5 4 6 7 8 9 5 6 3 7 8 9 6 7 2 8 9 7 8 1 9 I MET 8 2 2 1 3 N N 0.162 -0.583 -1.383 CA C 0.094 0.197 -0.153 C C -1.352 0.486 0.237 O O -1.723 0.377 1.406 CB C 0.869 1.507 -0.306 CG C 2.367 1.324 -0.491 SD S 3.154 0.556 0.937 CE C 3.066 1.889 2.131 1 2 3 1 4 3 2 5 3 6 7 8 5 6 2 7 8 6 7 1 8 I PHE 11 2 2 1 3 N N 1.370 -0.225 0.247 CA C 0.010 0.195 -0.068 C C 0.004 1.308 -1.111 O O 0.881 2.172 -1.116 CB C -0.713 0.658 1.198 CG C -0.938 -0.436 2.203 CD1 C -2.037 -1.274 2.101 CD2 C -0.050 -0.628 3.248 CE1 C -2.245 -2.280 3.023 CE2 C -0.254 -1.633 4.173 CZ C -1.353 -2.461 4.061 1 2 3 1 4 2 2 5 6 6 7 8 9 10 11 5 6 5 7 8 9 10 11 I PRO 7 2 2 1 3 N N -1.331 0.065 0.548 CA C 0.003 0.087 -0.060 C C 0.081 1.078 -1.217 O O -0.839 1.148 -2.031 CB C 0.169 -1.342 -0.580 CG C -0.683 -2.165 0.319 CD C -1.864 -1.304 0.667 1 2 3 1 4 1 5 7 1 6 I SER 6 2 2 1 3 N N 0.661 0.320 1.266 CA C -0.010 -0.128 0.053 C C 0.845 -1.131 -0.713 O O 2.060 -1.196 -0.527 CB C -0.350 1.066 -0.843 OG O 0.824 1.745 -1.254 1 2 3 1 4 1 2 5 1 6 I THR 7 2 2 1 3 N N 0.367 0.079 1.675 CA C 0.100 -0.061 0.249 C C -1.368 0.204 -0.066 O O -2.249 -0.087 0.743 CB C 0.479 -1.464 -0.261 OG1 O -0.318 -2.450 0.407 CG2 C 1.951 -1.746 0.001 1 2 3 1 4 1 2 5 2 6 7 I TRP 14 2 2 1 3 N N -0.613 1.274 -0.329 CA C 0.018 -0.016 -0.080 C C 0.871 -0.450 -1.267 O O 1.967 -0.986 -1.093 CB C -1.039 -1.080 0.225 CG C -1.774 -0.845 1.508 CD1 C -2.973 -0.212 1.663 CD2 C -1.357 -1.241 2.821 NE1 N -3.328 -0.189 2.991 CE2 C -2.353 -0.815 3.722 CE3 C -0.239 -1.915 3.322 CZ2 C -2.265 -1.040 5.094 CZ3 C -0.153 -2.137 4.684 CH2 C -1.159 -1.701 5.554 1 2 3 1 4 2 2 5 9 6 7 8 9 10 11 12 13 14 5 6 8 7 8 9 10 11 12 13 14 I TYR 12 2 2 1 3 N N 0.415 1.207 0.724 CA C -0.002 0.027 -0.024 C C -1.299 0.284 -0.783 O O -2.281 0.757 -0.210 CB C -0.169 -1.170 0.913 CG C 1.125 -1.648 1.533 CD1 C 1.963 -2.521 0.852 CD2 C 1.507 -1.227 2.800 CE1 C 3.146 -2.960 1.415 CE2 C 2.689 -1.661 3.371 CZ C 3.504 -2.527 2.674 OH O 4.681 -2.962 3.238 1 2 3 1 4 2 2 5 7 6 7 8 9 10 11 12 5 6 6 7 8 9 10 11 12 I VAL 7 2 2 1 3 N N -0.284 -0.939 1.089 CA C -0.131 0.113 0.092 C C -1.318 0.144 -0.864 O O -1.439 -0.707 -1.746 CB C 1.166 -0.064 -0.720 CG1 C 1.264 1.000 -1.803 CG2 C 2.378 -0.014 0.199 1 2 3 1 4 1 2 5 2 6 7 I MSE 8 2 2 1 3 N N 0.642 0.785 0.970 CA C 0.090 -0.118 -0.034 C C -0.846 0.621 -0.985 O O -0.837 0.373 -2.190 CB C -0.651 -1.276 0.637 CG C 0.241 -2.184 1.467 SE Se 1.629 -3.050 0.405 CE C 0.500 -4.207 -0.684 1 2 3 1 4 3 2 5 3 6 7 8 5 6 2 7 8 6 7 1 8