# # CAPPED ASPARAGINE PEPTIDE # Calculated energies (kcal/mol) as a function of chi1 and chi2 angles # # NOTE: chi1 is defined as C-CA-CB-CG # chi2 is defined as CA-CB-CG-ND # # Eqm is the ab initio LMP2 energy # Emm is the Amber99SB energy # Emod is the modified Amber99SB energy # # chi1 chi2 Eqm Emm Eqm-Emm Emod Eqm-Emod 85.0 -120.0 4.184 5.993 -1.809 4.361 -0.177 117.0 -120.0 8.839 11.583 -2.744 9.774 -0.936 151.0 -120.0 7.547 11.215 -3.668 8.786 -1.239 178.0 -120.0 4.440 8.660 -4.220 4.787 -0.347 -155.0 -120.0 5.090 9.592 -4.502 6.904 -1.814 -124.0 -120.0 6.658 11.317 -4.658 9.550 -2.892 -95.0 -120.0 7.039 10.076 -3.037 8.318 -1.279 -66.0 -120.0 6.330 9.263 -2.932 7.857 -1.526 -34.0 -120.0 5.552 9.028 -3.475 7.566 -2.013 -1.0 -120.0 5.637 8.367 -2.730 6.072 -0.435 31.0 -120.0 2.960 4.247 -1.287 2.713 0.247 55.0 -120.0 0.397 1.757 -1.360 0.438 -0.041 87.0 -30.0 5.509 11.512 -6.003 8.371 -2.862 119.0 -30.0 9.096 14.382 -5.286 11.102 -2.006 150.0 -30.0 4.034 10.434 -6.400 6.582 -2.547 179.0 -30.0 0.000 5.437 -5.437 0.073 -0.073 -154.0 -30.0 3.653 8.744 -5.091 4.640 -0.987 -127.0 -30.0 9.532 15.869 -6.337 12.629 -3.096 -93.0 -30.0 7.606 15.235 -7.628 12.016 -4.410 -64.0 -30.0 6.017 10.832 -4.815 7.962 -1.945 -37.0 -30.0 5.146 8.064 -2.918 5.178 -0.032 -7.0 -30.0 7.827 9.647 -1.821 5.929 1.898 27.0 -30.0 7.399 10.088 -2.689 6.956 0.443 58.0 -30.0 5.659 9.353 -3.693 6.532 -0.873 83.0 178.0 0.825 0.913 -0.088 0.317 0.508 115.0 178.0 5.674 7.087 -1.414 6.276 -0.603 151.0 178.0 6.851 10.052 -3.201 8.633 -1.781 -179.0 178.0 6.185 10.523 -4.338 7.651 -1.466 -152.0 178.0 8.556 12.737 -4.181 11.255 -2.699 -123.0 178.0 10.551 13.625 -3.074 12.862 -2.312 -92.0 178.0 6.874 9.863 -2.989 9.150 -2.276 -68.0 178.0 6.480 7.950 -1.470 7.532 -1.052 -41.0 178.0 10.568 12.465 -1.897 12.128 -1.560 -4.0 178.0 9.355 13.277 -3.922 12.010 -2.655 32.0 178.0 5.150 7.265 -2.114 6.765 -1.615 59.0 178.0 0.611 1.320 -0.709 0.985 -0.374 88.0 0.0 6.647 13.077 -6.429 9.309 -2.662 118.0 0.0 5.686 13.048 -7.361 9.149 -3.463 151.0 0.0 1.152 5.756 -4.604 1.231 -0.079 180.0 0.0 0.930 6.559 -5.629 0.579 0.350 -155.0 0.0 7.349 14.737 -7.388 9.953 -2.605 -124.0 0.0 10.125 20.363 -10.238 16.501 -6.376 -91.0 0.0 9.346 16.818 -7.472 13.012 -3.666 -65.0 0.0 2.554 7.207 -4.654 3.715 -1.162 -40.0 0.0 5.769 8.802 -3.033 5.349 0.420 -9.0 0.0 9.715 13.842 -4.126 9.549 0.166 31.0 0.0 8.815 14.864 -6.049 11.234 -2.419 59.0 0.0 5.526 12.540 -7.014 9.100 -3.574 82.0 -150.0 2.362 4.019 -1.656 3.326 -0.964 117.0 -150.0 7.722 10.415 -2.694 9.506 -1.785 151.0 -150.0 7.925 11.469 -3.544 9.940 -2.015 179.0 -150.0 5.890 10.337 -4.447 7.356 -1.466 -154.0 -150.0 7.178 11.630 -4.451 9.909 -2.731 -123.0 -150.0 8.594 12.103 -3.509 11.232 -2.637 -94.0 -150.0 6.912 9.867 -2.954 9.020 -2.108 -69.0 -150.0 7.821 10.062 -2.241 9.525 -1.704 -37.0 -150.0 8.108 11.703 -3.595 11.201 -3.093 -2.0 -150.0 6.876 10.477 -3.601 9.085 -2.209 32.0 -150.0 3.581 5.004 -1.423 4.395 -0.815 57.0 -150.0 0.038 -0.002 0.040 -0.432 0.470 85.0 120.0 1.753 2.295 -0.542 0.664 1.090 113.0 120.0 3.616 5.519 -1.903 3.689 -0.073 148.0 120.0 3.669 7.083 -3.414 4.827 -1.158 179.0 120.0 4.323 8.652 -4.329 4.771 -0.448 -151.0 120.0 6.230 11.625 -5.396 9.196 -2.967 -120.0 120.0 7.552 12.346 -4.795 10.557 -3.005 -90.0 120.0 5.066 8.806 -3.741 7.109 -2.043 -64.0 120.0 2.909 5.789 -2.880 4.402 -1.493 -38.0 120.0 7.734 9.411 -1.677 8.025 -0.291 -7.0 120.0 11.033 13.089 -2.056 10.853 0.179 29.0 120.0 6.263 9.433 -3.170 7.844 -1.581 58.0 120.0 2.353 3.738 -1.384 2.401 -0.048 87.0 -60.0 5.159 7.316 -2.158 5.412 -0.254 117.0 -60.0 7.929 11.586 -3.658 9.532 -1.603 150.0 -60.0 6.835 9.895 -3.060 7.280 -0.445 179.0 -60.0 2.465 6.504 -4.039 2.378 0.088 -154.0 -60.0 2.273 6.499 -4.226 3.632 -1.359 -126.0 -60.0 6.357 9.804 -3.447 7.799 -1.442 -92.0 -60.0 6.959 10.841 -3.882 8.873 -1.914 -63.0 -60.0 3.923 7.954 -4.031 6.330 -2.407 -36.0 -60.0 5.770 7.392 -1.621 5.725 0.045 -4.0 -60.0 6.871 7.162 -0.291 4.639 2.231 29.0 -60.0 4.627 4.582 0.046 2.747 1.881 56.0 -60.0 4.028 4.407 -0.379 2.837 1.191 84.0 90.0 2.266 2.327 -0.061 1.139 1.128 113.0 90.0 3.502 4.572 -1.070 3.172 0.330 149.0 90.0 3.475 6.054 -2.579 4.173 -0.697 178.0 90.0 3.353 6.749 -3.396 3.306 0.047 -152.0 90.0 6.289 10.642 -4.353 8.581 -2.291 -119.0 90.0 5.553 10.433 -4.881 9.067 -3.515 -90.0 90.0 3.676 6.040 -2.364 4.773 -1.097 -65.0 90.0 3.935 5.063 -1.128 4.097 -0.162 -36.0 90.0 6.463 8.182 -1.718 7.191 -0.728 -4.0 90.0 10.174 11.333 -1.160 9.487 0.687 29.0 90.0 6.059 8.244 -2.186 7.086 -1.027 56.0 90.0 2.261 3.717 -1.456 2.823 -0.562 85.0 60.0 2.224 3.778 -1.554 1.900 0.324 115.0 60.0 2.062 2.758 -0.696 0.692 1.370 148.0 60.0 3.110 4.532 -1.422 2.031 1.079 179.0 60.0 3.556 8.769 -5.213 4.642 -1.086 -155.0 60.0 6.864 12.332 -5.468 9.398 -2.534 -119.0 60.0 6.875 12.109 -5.234 10.067 -3.192 -91.0 60.0 2.054 4.064 -2.010 2.109 -0.054 -68.0 60.0 3.695 3.945 -0.250 2.273 1.422 -37.0 60.0 8.601 9.628 -1.027 7.980 0.621 -3.0 60.0 8.997 12.061 -3.064 9.530 -0.533 31.0 60.0 7.290 9.225 -1.935 7.445 -0.155 56.0 60.0 2.178 4.667 -2.489 3.097 -0.920 85.0 150.0 0.534 1.681 -1.147 0.949 -0.415 113.0 150.0 3.744 6.122 -2.378 5.192 -1.448 150.0 150.0 5.011 8.322 -3.311 6.853 -1.842 -179.0 150.0 5.377 10.021 -4.645 7.040 -1.664 -152.0 150.0 7.664 12.454 -4.789 10.862 -3.198 -122.0 150.0 9.308 13.709 -4.402 12.832 -3.525 -91.0 150.0 6.715 9.696 -2.981 8.886 -2.171 -66.0 150.0 4.395 6.720 -2.325 6.214 -1.819 -41.0 150.0 9.675 11.271 -1.596 10.825 -1.150 -7.0 150.0 11.198 14.160 -2.962 12.825 -1.627 30.0 150.0 5.620 9.290 -3.670 8.629 -3.009 59.0 150.0 2.110 2.662 -0.552 2.218 -0.108 85.0 -90.0 5.273 6.249 -0.976 5.047 0.226 117.0 -90.0 8.381 10.944 -2.563 9.565 -1.184 149.0 -90.0 6.659 9.665 -3.006 7.784 -1.125 178.0 -90.0 3.322 6.744 -3.422 3.301 0.021 -155.0 -90.0 3.597 7.721 -4.124 5.463 -1.866 -126.0 -90.0 5.832 8.960 -3.127 7.631 -1.799 -94.0 -90.0 6.607 9.173 -2.565 7.856 -1.249 -64.0 -90.0 4.742 6.335 -1.593 5.378 -0.637 -34.0 -90.0 4.395 6.882 -2.487 5.850 -1.455 -3.0 -90.0 6.187 7.100 -0.913 5.245 0.942 30.0 -90.0 3.145 3.744 -0.599 2.613 0.532 55.0 -90.0 1.558 2.194 -0.636 1.306 0.252 86.0 30.0 3.511 8.362 -4.851 5.233 -1.723 117.0 30.0 2.279 6.617 -4.338 3.325 -1.046 150.0 30.0 0.923 4.026 -3.103 0.173 0.750 179.0 30.0 4.144 8.512 -4.368 3.148 0.997 -154.0 30.0 7.651 16.086 -8.435 11.982 -4.331 -124.0 30.0 9.993 18.084 -8.092 14.834 -4.841 -89.0 30.0 3.376 8.739 -5.363 5.571 -2.195 -68.0 30.0 2.493 4.407 -1.915 1.497 0.995 -41.0 30.0 7.133 9.582 -2.449 6.753 0.380 -4.0 30.0 11.096 15.607 -4.511 11.847 -0.751 31.0 30.0 7.934 13.429 -5.495 10.411 -2.477 60.0 30.0 5.002 9.277 -4.275 6.442 -1.440