------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2823.465 -2258.772 fa_rep 0.440 494.061 217.387 fa_sol 0.650 1583.997 1029.598 fa_intra_rep 0.004 820.021 3.280 pro_close 1.000 1.926 1.926 fa_pair 0.490 -68.051 -33.345 hbond_sr_bb 0.585 -60.319 -35.286 hbond_lr_bb 1.170 -210.616 -246.421 hbond_bb_sc 1.170 -52.022 -60.866 hbond_sc 1.100 -38.620 -42.482 dslf_ss_dst 0.500 -14.850 -7.425 dslf_cs_ang 2.000 0.398 0.796 dslf_ss_dih 5.000 0.061 0.306 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 13.925 13.925 rama 0.200 -34.862 -6.972 omega 0.500 61.016 30.508 fa_dun 0.560 336.222 188.285 p_aa_pp 0.320 -168.893 -54.046 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1320.835 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2780.072 -2224.057 fa_rep 0.440 350.503 154.221 fa_sol 0.650 1560.519 1014.337 fa_intra_rep 0.004 821.752 3.287 pro_close 1.000 2.824 2.824 fa_pair 0.490 -67.029 -32.844 hbond_sr_bb 0.585 -58.315 -34.114 hbond_lr_bb 1.170 -209.833 -245.505 hbond_bb_sc 1.170 -50.249 -58.791 hbond_sc 1.100 -37.522 -41.274 dslf_ss_dst 0.500 -14.844 -7.422 dslf_cs_ang 2.000 0.375 0.751 dslf_ss_dih 5.000 0.075 0.373 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.549 10.549 rama 0.200 -37.221 -7.444 omega 0.500 73.374 36.687 fa_dun 0.560 353.019 197.690 p_aa_pp 0.320 -168.521 -53.927 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1345.888 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2825.678 -2260.543 fa_rep 0.440 493.660 217.210 fa_sol 0.650 1583.255 1029.116 fa_intra_rep 0.004 827.146 3.309 pro_close 1.000 1.912 1.912 fa_pair 0.490 -69.799 -34.201 hbond_sr_bb 0.585 -60.279 -35.263 hbond_lr_bb 1.170 -211.074 -246.956 hbond_bb_sc 1.170 -54.011 -63.193 hbond_sc 1.100 -35.911 -39.502 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.399 0.798 dslf_ss_dih 5.000 0.060 0.298 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 14.142 14.142 rama 0.200 -34.332 -6.866 omega 0.500 60.702 30.351 fa_dun 0.560 338.539 189.582 p_aa_pp 0.320 -167.280 -53.530 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1321.992 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2782.514 -2226.012 fa_rep 0.440 351.858 154.818 fa_sol 0.650 1560.156 1014.101 fa_intra_rep 0.004 828.862 3.315 pro_close 1.000 2.808 2.808 fa_pair 0.490 -69.036 -33.828 hbond_sr_bb 0.585 -58.286 -34.097 hbond_lr_bb 1.170 -210.388 -246.154 hbond_bb_sc 1.170 -52.324 -61.219 hbond_sc 1.100 -34.987 -38.485 dslf_ss_dst 0.500 -14.831 -7.416 dslf_cs_ang 2.000 0.373 0.746 dslf_ss_dih 5.000 0.071 0.356 dslf_ca_dih 5.000 0.367 1.834 atom_pair_constraint 1.000 10.570 10.570 rama 0.200 -36.834 -7.367 omega 0.500 73.083 36.541 fa_dun 0.560 356.088 199.409 p_aa_pp 0.320 -167.475 -53.592 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1346.731 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2826.852 -2261.482 fa_rep 0.440 495.804 218.154 fa_sol 0.650 1585.712 1030.713 fa_intra_rep 0.004 827.419 3.310 pro_close 1.000 1.913 1.913 fa_pair 0.490 -69.895 -34.249 hbond_sr_bb 0.585 -60.310 -35.281 hbond_lr_bb 1.170 -210.842 -246.685 hbond_bb_sc 1.170 -54.165 -63.373 hbond_sc 1.100 -37.659 -41.425 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.396 0.791 dslf_ss_dih 5.000 0.060 0.301 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 13.928 13.928 rama 0.200 -34.348 -6.870 omega 0.500 60.735 30.368 fa_dun 0.560 340.664 190.772 p_aa_pp 0.320 -167.424 -53.576 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1321.346 core.optimization.LineMinimizer: Inaccurate G! step= 5.96046e-08 Deriv= -0.45411 Finite Diff= 0.109222 core.optimization.LineMinimizer: Inaccurate G! step= 9.53674e-07 Deriv= -0.0874804 Finite Diff= 0.13681 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2783.067 -2226.454 fa_rep 0.440 349.359 153.718 fa_sol 0.650 1561.502 1014.977 fa_intra_rep 0.004 829.520 3.318 pro_close 1.000 2.870 2.870 fa_pair 0.490 -68.787 -33.706 hbond_sr_bb 0.585 -58.073 -33.973 hbond_lr_bb 1.170 -210.151 -245.877 hbond_bb_sc 1.170 -52.499 -61.424 hbond_sc 1.100 -36.138 -39.752 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.370 0.739 dslf_ss_dih 5.000 0.075 0.375 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.423 10.423 rama 0.200 -44.028 -8.806 omega 0.500 73.981 36.990 fa_dun 0.560 357.818 200.378 p_aa_pp 0.320 -163.855 -52.434 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1347.288 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2826.641 -2261.313 fa_rep 0.440 491.713 216.354 fa_sol 0.650 1584.724 1030.071 fa_intra_rep 0.004 822.278 3.289 pro_close 1.000 1.915 1.915 fa_pair 0.490 -68.788 -33.706 hbond_sr_bb 0.585 -60.463 -35.371 hbond_lr_bb 1.170 -210.525 -246.315 hbond_bb_sc 1.170 -52.298 -61.189 hbond_sc 1.100 -37.731 -41.504 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.393 0.786 dslf_ss_dih 5.000 0.064 0.319 dslf_ca_dih 5.000 0.366 1.832 atom_pair_constraint 1.000 14.239 14.239 rama 0.200 -36.251 -7.250 omega 0.500 60.530 30.265 fa_dun 0.560 341.595 191.293 p_aa_pp 0.320 -167.351 -53.552 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1320.323 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2783.459 -2226.767 fa_rep 0.440 348.692 153.424 fa_sol 0.650 1561.156 1014.751 fa_intra_rep 0.004 825.104 3.300 pro_close 1.000 2.794 2.794 fa_pair 0.490 -67.550 -33.100 hbond_sr_bb 0.585 -58.136 -34.010 hbond_lr_bb 1.170 -209.892 -245.573 hbond_bb_sc 1.170 -50.539 -59.130 hbond_sc 1.100 -36.983 -40.682 dslf_ss_dst 0.500 -14.851 -7.426 dslf_cs_ang 2.000 0.372 0.744 dslf_ss_dih 5.000 0.073 0.364 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.631 10.631 rama 0.200 -40.233 -8.047 omega 0.500 73.769 36.884 fa_dun 0.560 359.774 201.473 p_aa_pp 0.320 -167.046 -53.455 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1345.047 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2824.382 -2259.506 fa_rep 0.440 492.939 216.893 fa_sol 0.650 1583.514 1029.284 fa_intra_rep 0.004 824.766 3.299 pro_close 1.000 1.974 1.974 fa_pair 0.490 -68.769 -33.697 hbond_sr_bb 0.585 -60.420 -35.346 hbond_lr_bb 1.170 -210.866 -246.714 hbond_bb_sc 1.170 -52.418 -61.329 hbond_sc 1.100 -39.668 -43.634 dslf_ss_dst 0.500 -14.851 -7.425 dslf_cs_ang 2.000 0.393 0.786 dslf_ss_dih 5.000 0.060 0.301 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 13.899 13.899 rama 0.200 -34.122 -6.824 omega 0.500 60.650 30.325 fa_dun 0.560 339.026 189.854 p_aa_pp 0.320 -167.737 -53.676 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1322.763 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2780.885 -2224.708 fa_rep 0.440 348.647 153.405 fa_sol 0.650 1559.722 1013.819 fa_intra_rep 0.004 826.882 3.308 pro_close 1.000 2.786 2.786 fa_pair 0.490 -67.896 -33.269 hbond_sr_bb 0.585 -57.924 -33.885 hbond_lr_bb 1.170 -210.278 -246.025 hbond_bb_sc 1.170 -50.441 -59.016 hbond_sc 1.100 -38.467 -42.313 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.369 0.737 dslf_ss_dih 5.000 0.075 0.375 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.563 10.563 rama 0.200 -38.580 -7.716 omega 0.500 73.870 36.935 fa_dun 0.560 355.943 199.328 p_aa_pp 0.320 -166.960 -53.427 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1347.757 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2823.520 -2258.816 fa_rep 0.440 491.790 216.388 fa_sol 0.650 1582.123 1028.380 fa_intra_rep 0.004 822.615 3.290 pro_close 1.000 1.903 1.903 fa_pair 0.490 -68.937 -33.779 hbond_sr_bb 0.585 -60.425 -35.349 hbond_lr_bb 1.170 -210.978 -246.845 hbond_bb_sc 1.170 -51.914 -60.739 hbond_sc 1.100 -34.875 -38.362 dslf_ss_dst 0.500 -14.848 -7.424 dslf_cs_ang 2.000 0.395 0.790 dslf_ss_dih 5.000 0.059 0.295 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 13.965 13.965 rama 0.200 -34.205 -6.841 omega 0.500 60.563 30.282 fa_dun 0.560 336.199 188.271 p_aa_pp 0.320 -167.692 -53.661 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1319.482 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2780.159 -2224.127 fa_rep 0.440 348.494 153.337 fa_sol 0.650 1558.753 1013.190 fa_intra_rep 0.004 824.210 3.297 pro_close 1.000 2.771 2.771 fa_pair 0.490 -68.284 -33.459 hbond_sr_bb 0.585 -58.198 -34.046 hbond_lr_bb 1.170 -210.330 -246.086 hbond_bb_sc 1.170 -50.574 -59.171 hbond_sc 1.100 -34.047 -37.451 dslf_ss_dst 0.500 -14.851 -7.426 dslf_cs_ang 2.000 0.365 0.730 dslf_ss_dih 5.000 0.074 0.369 dslf_ca_dih 5.000 0.367 1.834 atom_pair_constraint 1.000 10.591 10.591 rama 0.200 -38.125 -7.625 omega 0.500 73.780 36.890 fa_dun 0.560 353.638 198.037 p_aa_pp 0.320 -166.814 -53.380 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1344.786 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2825.281 -2260.225 fa_rep 0.440 495.460 218.002 fa_sol 0.650 1585.047 1030.280 fa_intra_rep 0.004 825.826 3.303 pro_close 1.000 1.999 1.999 fa_pair 0.490 -69.346 -33.979 hbond_sr_bb 0.585 -60.381 -35.323 hbond_lr_bb 1.170 -210.812 -246.650 hbond_bb_sc 1.170 -52.381 -61.286 hbond_sc 1.100 -39.251 -43.176 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.393 0.786 dslf_ss_dih 5.000 0.062 0.308 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 13.850 13.850 rama 0.200 -34.295 -6.859 omega 0.500 60.441 30.220 fa_dun 0.560 338.490 189.555 p_aa_pp 0.320 -167.768 -53.686 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1321.535 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2781.350 -2225.080 fa_rep 0.440 349.817 153.919 fa_sol 0.650 1560.638 1014.414 fa_intra_rep 0.004 826.388 3.306 pro_close 1.000 2.840 2.840 fa_pair 0.490 -68.299 -33.466 hbond_sr_bb 0.585 -57.999 -33.929 hbond_lr_bb 1.170 -210.129 -245.851 hbond_bb_sc 1.170 -50.460 -59.038 hbond_sc 1.100 -37.859 -41.645 dslf_ss_dst 0.500 -14.851 -7.426 dslf_cs_ang 2.000 0.371 0.741 dslf_ss_dih 5.000 0.076 0.378 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.346 10.346 rama 0.200 -38.016 -7.603 omega 0.500 73.378 36.689 fa_dun 0.560 354.989 198.794 p_aa_pp 0.320 -166.839 -53.389 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1347.227 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2825.551 -2260.441 fa_rep 0.440 497.519 218.908 fa_sol 0.650 1584.488 1029.917 fa_intra_rep 0.004 822.654 3.291 pro_close 1.000 1.932 1.932 fa_pair 0.490 -68.387 -33.510 hbond_sr_bb 0.585 -60.527 -35.408 hbond_lr_bb 1.170 -210.697 -246.516 hbond_bb_sc 1.170 -52.166 -61.034 hbond_sc 1.100 -36.966 -40.663 dslf_ss_dst 0.500 -14.849 -7.425 dslf_cs_ang 2.000 0.401 0.802 dslf_ss_dih 5.000 0.063 0.313 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 13.789 13.789 rama 0.200 -33.874 -6.775 omega 0.500 60.700 30.350 fa_dun 0.560 337.630 189.073 p_aa_pp 0.320 -168.214 -53.829 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1318.454 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2781.546 -2225.237 fa_rep 0.440 349.639 153.841 fa_sol 0.650 1559.837 1013.894 fa_intra_rep 0.004 823.368 3.293 pro_close 1.000 2.793 2.793 fa_pair 0.490 -67.496 -33.073 hbond_sr_bb 0.585 -58.270 -34.088 hbond_lr_bb 1.170 -210.089 -245.804 hbond_bb_sc 1.170 -50.425 -58.998 hbond_sc 1.100 -35.410 -38.950 dslf_ss_dst 0.500 -14.851 -7.426 dslf_cs_ang 2.000 0.368 0.736 dslf_ss_dih 5.000 0.077 0.384 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.369 10.369 rama 0.200 -38.198 -7.640 omega 0.500 73.817 36.908 fa_dun 0.560 355.186 198.904 p_aa_pp 0.320 -167.580 -53.626 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1344.943 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2829.651 -2263.721 fa_rep 0.440 499.571 219.811 fa_sol 0.650 1587.453 1031.845 fa_intra_rep 0.004 827.559 3.310 pro_close 1.000 2.003 2.003 fa_pair 0.490 -69.764 -34.184 hbond_sr_bb 0.585 -60.265 -35.255 hbond_lr_bb 1.170 -210.787 -246.621 hbond_bb_sc 1.170 -54.559 -63.834 hbond_sc 1.100 -37.690 -41.459 dslf_ss_dst 0.500 -14.850 -7.425 dslf_cs_ang 2.000 0.387 0.774 dslf_ss_dih 5.000 0.060 0.302 dslf_ca_dih 5.000 0.366 1.832 atom_pair_constraint 1.000 14.499 14.499 rama 0.200 -35.545 -7.109 omega 0.500 60.307 30.153 fa_dun 0.560 342.779 191.956 p_aa_pp 0.320 -166.364 -53.236 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1319.418 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2785.903 -2228.723 fa_rep 0.440 349.005 153.562 fa_sol 0.650 1563.013 1015.958 fa_intra_rep 0.004 829.931 3.320 pro_close 1.000 2.830 2.830 fa_pair 0.490 -68.628 -33.628 hbond_sr_bb 0.585 -57.606 -33.700 hbond_lr_bb 1.170 -210.174 -245.903 hbond_bb_sc 1.170 -52.589 -61.529 hbond_sc 1.100 -36.354 -39.990 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.379 0.758 dslf_ss_dih 5.000 0.076 0.379 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.687 10.687 rama 0.200 -40.701 -8.140 omega 0.500 74.152 37.076 fa_dun 0.560 361.138 202.237 p_aa_pp 0.320 -166.456 -53.266 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1346.723 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2826.109 -2260.887 fa_rep 0.440 496.807 218.595 fa_sol 0.650 1584.824 1030.135 fa_intra_rep 0.004 826.343 3.305 pro_close 1.000 2.005 2.005 fa_pair 0.490 -68.823 -33.723 hbond_sr_bb 0.585 -60.384 -35.325 hbond_lr_bb 1.170 -210.868 -246.716 hbond_bb_sc 1.170 -52.284 -61.172 hbond_sc 1.100 -37.369 -41.106 dslf_ss_dst 0.500 -14.851 -7.425 dslf_cs_ang 2.000 0.401 0.802 dslf_ss_dih 5.000 0.062 0.309 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 13.872 13.872 rama 0.200 -34.071 -6.814 omega 0.500 60.560 30.280 fa_dun 0.560 338.013 189.287 p_aa_pp 0.320 -167.722 -53.671 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1319.476 core.optimization.LineMinimizer: Inaccurate G! step= 4.76837e-07 Deriv= -0.129494 Finite Diff= 0.0926566 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2781.724 -2225.379 fa_rep 0.440 349.121 153.613 fa_sol 0.650 1559.920 1013.948 fa_intra_rep 0.004 827.429 3.310 pro_close 1.000 2.908 2.908 fa_pair 0.490 -67.911 -33.276 hbond_sr_bb 0.585 -58.008 -33.935 hbond_lr_bb 1.170 -210.173 -245.903 hbond_bb_sc 1.170 -50.456 -59.033 hbond_sc 1.100 -35.647 -39.212 dslf_ss_dst 0.500 -14.848 -7.424 dslf_cs_ang 2.000 0.374 0.748 dslf_ss_dih 5.000 0.076 0.382 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.475 10.475 rama 0.200 -44.467 -8.893 omega 0.500 73.961 36.981 fa_dun 0.560 354.876 198.730 p_aa_pp 0.320 -164.038 -52.492 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1345.681 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2823.361 -2258.689 fa_rep 0.440 491.344 216.191 fa_sol 0.650 1582.738 1028.780 fa_intra_rep 0.004 824.492 3.298 pro_close 1.000 1.967 1.967 fa_pair 0.490 -69.603 -34.105 hbond_sr_bb 0.585 -60.226 -35.232 hbond_lr_bb 1.170 -210.991 -246.859 hbond_bb_sc 1.170 -52.174 -61.044 hbond_sc 1.100 -36.923 -40.615 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.397 0.793 dslf_ss_dih 5.000 0.062 0.310 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 13.926 13.926 rama 0.200 -35.083 -7.017 omega 0.500 60.952 30.476 fa_dun 0.560 336.019 188.170 p_aa_pp 0.320 -167.553 -53.617 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1321.922 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2780.136 -2224.109 fa_rep 0.440 349.237 153.664 fa_sol 0.650 1559.406 1013.614 fa_intra_rep 0.004 825.340 3.301 pro_close 1.000 2.805 2.805 fa_pair 0.490 -68.788 -33.706 hbond_sr_bb 0.585 -57.867 -33.852 hbond_lr_bb 1.170 -210.460 -246.238 hbond_bb_sc 1.170 -50.514 -59.102 hbond_sc 1.100 -36.125 -39.737 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.366 0.732 dslf_ss_dih 5.000 0.075 0.376 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.484 10.484 rama 0.200 -38.652 -7.730 omega 0.500 73.792 36.896 fa_dun 0.560 353.329 197.864 p_aa_pp 0.320 -166.636 -53.323 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1346.713 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2826.162 -2260.929 fa_rep 0.440 496.152 218.307 fa_sol 0.650 1584.689 1030.048 fa_intra_rep 0.004 824.770 3.299 pro_close 1.000 1.898 1.898 fa_pair 0.490 -69.267 -33.941 hbond_sr_bb 0.585 -60.111 -35.165 hbond_lr_bb 1.170 -210.935 -246.794 hbond_bb_sc 1.170 -54.313 -63.546 hbond_sc 1.100 -36.421 -40.063 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.395 0.790 dslf_ss_dih 5.000 0.060 0.300 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 13.910 13.910 rama 0.200 -34.689 -6.938 omega 0.500 60.691 30.346 fa_dun 0.560 340.316 190.577 p_aa_pp 0.320 -168.345 -53.870 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1320.428 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2784.234 -2227.387 fa_rep 0.440 357.981 157.512 fa_sol 0.650 1562.146 1015.395 fa_intra_rep 0.004 826.860 3.307 pro_close 1.000 2.676 2.676 fa_pair 0.490 -68.301 -33.468 hbond_sr_bb 0.585 -58.860 -34.433 hbond_lr_bb 1.170 -210.302 -246.053 hbond_bb_sc 1.170 -52.546 -61.479 hbond_sc 1.100 -34.920 -38.411 dslf_ss_dst 0.500 -14.830 -7.415 dslf_cs_ang 2.000 0.372 0.744 dslf_ss_dih 5.000 0.070 0.348 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.558 10.558 rama 0.200 -35.532 -7.106 omega 0.500 72.942 36.471 fa_dun 0.560 355.672 199.177 p_aa_pp 0.320 -168.058 -53.778 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1344.572 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2823.257 -2258.606 fa_rep 0.440 492.919 216.884 fa_sol 0.650 1581.942 1028.262 fa_intra_rep 0.004 820.288 3.281 pro_close 1.000 1.994 1.994 fa_pair 0.490 -69.195 -33.906 hbond_sr_bb 0.585 -60.287 -35.268 hbond_lr_bb 1.170 -211.109 -246.998 hbond_bb_sc 1.170 -52.408 -61.317 hbond_sc 1.100 -35.651 -39.216 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.395 0.789 dslf_ss_dih 5.000 0.061 0.307 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 13.929 13.929 rama 0.200 -35.076 -7.015 omega 0.500 60.635 30.317 fa_dun 0.560 336.092 188.211 p_aa_pp 0.320 -168.046 -53.775 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1320.779 core.optimization.LineMinimizer: Inaccurate G! step= 9.53674e-07 Deriv= -0.147441 Finite Diff= 0.0994644 core.optimization.LineMinimizer: Inaccurate G! step= 9.53674e-07 Deriv= -0.246502 Finite Diff= 0.162988 core.optimization.LineMinimizer: Inaccurate G! step= 3.72529e-09 Deriv= -1.14474 Finite Diff= 0.330688 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2779.480 -2223.584 fa_rep 0.440 351.030 154.453 fa_sol 0.650 1558.124 1012.781 fa_intra_rep 0.004 822.173 3.289 pro_close 1.000 2.921 2.921 fa_pair 0.490 -68.274 -33.454 hbond_sr_bb 0.585 -58.407 -34.168 hbond_lr_bb 1.170 -210.373 -246.136 hbond_bb_sc 1.170 -50.675 -59.290 hbond_sc 1.100 -35.039 -38.543 dslf_ss_dst 0.500 -14.848 -7.424 dslf_cs_ang 2.000 0.373 0.746 dslf_ss_dih 5.000 0.072 0.359 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.529 10.529 rama 0.200 -43.054 -8.611 omega 0.500 73.575 36.787 fa_dun 0.560 352.889 197.618 p_aa_pp 0.320 -164.283 -52.570 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1345.524 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2823.320 -2258.656 fa_rep 0.440 494.371 217.523 fa_sol 0.650 1581.969 1028.280 fa_intra_rep 0.004 823.875 3.295 pro_close 1.000 1.989 1.989 fa_pair 0.490 -69.814 -34.209 hbond_sr_bb 0.585 -60.416 -35.343 hbond_lr_bb 1.170 -210.993 -246.861 hbond_bb_sc 1.170 -52.280 -61.167 hbond_sc 1.100 -38.018 -41.820 dslf_ss_dst 0.500 -14.851 -7.426 dslf_cs_ang 2.000 0.397 0.794 dslf_ss_dih 5.000 0.061 0.303 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 14.184 14.184 rama 0.200 -33.580 -6.716 omega 0.500 59.552 29.776 fa_dun 0.560 336.655 188.527 p_aa_pp 0.320 -167.775 -53.688 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1322.443 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2780.268 -2224.214 fa_rep 0.440 349.264 153.676 fa_sol 0.650 1558.788 1013.212 fa_intra_rep 0.004 826.011 3.304 pro_close 1.000 2.787 2.787 fa_pair 0.490 -69.014 -33.817 hbond_sr_bb 0.585 -57.874 -33.856 hbond_lr_bb 1.170 -210.240 -245.981 hbond_bb_sc 1.170 -50.485 -59.067 hbond_sc 1.100 -37.063 -40.769 dslf_ss_dst 0.500 -14.850 -7.425 dslf_cs_ang 2.000 0.370 0.740 dslf_ss_dih 5.000 0.075 0.376 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.678 10.678 rama 0.200 -38.028 -7.606 omega 0.500 73.098 36.549 fa_dun 0.560 353.864 198.164 p_aa_pp 0.320 -166.909 -53.411 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1347.887 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2825.161 -2260.129 fa_rep 0.440 493.802 217.273 fa_sol 0.650 1583.419 1029.222 fa_intra_rep 0.004 825.224 3.301 pro_close 1.000 1.921 1.921 fa_pair 0.490 -69.312 -33.963 hbond_sr_bb 0.585 -60.090 -35.153 hbond_lr_bb 1.170 -210.716 -246.538 hbond_bb_sc 1.170 -51.955 -60.787 hbond_sc 1.100 -38.127 -41.940 dslf_ss_dst 0.500 -14.851 -7.425 dslf_cs_ang 2.000 0.396 0.791 dslf_ss_dih 5.000 0.061 0.305 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 13.810 13.810 rama 0.200 -36.073 -7.215 omega 0.500 61.203 30.601 fa_dun 0.560 338.453 189.534 p_aa_pp 0.320 -168.241 -53.837 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1321.457 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2781.465 -2225.172 fa_rep 0.440 349.555 153.804 fa_sol 0.650 1559.128 1013.433 fa_intra_rep 0.004 826.524 3.306 pro_close 1.000 2.786 2.786 fa_pair 0.490 -68.248 -33.442 hbond_sr_bb 0.585 -57.935 -33.892 hbond_lr_bb 1.170 -210.030 -245.735 hbond_bb_sc 1.170 -50.440 -59.014 hbond_sc 1.100 -36.558 -40.213 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.368 0.737 dslf_ss_dih 5.000 0.076 0.381 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.286 10.286 rama 0.200 -38.788 -7.758 omega 0.500 73.885 36.942 fa_dun 0.560 355.530 199.097 p_aa_pp 0.320 -167.596 -53.631 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1346.738 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2823.229 -2258.583 fa_rep 0.440 491.336 216.188 fa_sol 0.650 1582.704 1028.758 fa_intra_rep 0.004 822.454 3.290 pro_close 1.000 1.981 1.981 fa_pair 0.490 -70.003 -34.302 hbond_sr_bb 0.585 -60.329 -35.293 hbond_lr_bb 1.170 -211.034 -246.910 hbond_bb_sc 1.170 -52.389 -61.295 hbond_sc 1.100 -35.977 -39.575 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.395 0.790 dslf_ss_dih 5.000 0.067 0.333 dslf_ca_dih 5.000 0.366 1.832 atom_pair_constraint 1.000 14.024 14.024 rama 0.200 -34.566 -6.913 omega 0.500 60.467 30.233 fa_dun 0.560 336.009 188.165 p_aa_pp 0.320 -167.625 -53.640 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1321.403 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2780.171 -2224.137 fa_rep 0.440 348.753 153.451 fa_sol 0.650 1559.563 1013.716 fa_intra_rep 0.004 824.641 3.299 pro_close 1.000 2.795 2.795 fa_pair 0.490 -69.134 -33.876 hbond_sr_bb 0.585 -57.992 -33.925 hbond_lr_bb 1.170 -210.218 -245.956 hbond_bb_sc 1.170 -50.823 -59.463 hbond_sc 1.100 -35.264 -38.791 dslf_ss_dst 0.500 -14.851 -7.426 dslf_cs_ang 2.000 0.366 0.733 dslf_ss_dih 5.000 0.075 0.377 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.439 10.439 rama 0.200 -37.857 -7.571 omega 0.500 73.601 36.801 fa_dun 0.560 353.276 197.835 p_aa_pp 0.320 -166.431 -53.258 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1346.184 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2822.853 -2258.282 fa_rep 0.440 491.634 216.319 fa_sol 0.650 1581.585 1028.031 fa_intra_rep 0.004 821.657 3.287 pro_close 1.000 1.979 1.979 fa_pair 0.490 -69.088 -33.853 hbond_sr_bb 0.585 -60.422 -35.347 hbond_lr_bb 1.170 -210.975 -246.841 hbond_bb_sc 1.170 -52.425 -61.337 hbond_sc 1.100 -37.282 -41.010 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.394 0.787 dslf_ss_dih 5.000 0.061 0.307 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 14.174 14.174 rama 0.200 -34.203 -6.841 omega 0.500 60.227 30.114 fa_dun 0.560 336.581 188.486 p_aa_pp 0.320 -168.029 -53.769 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1322.451 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2779.406 -2223.525 fa_rep 0.440 348.347 153.273 fa_sol 0.650 1558.066 1012.743 fa_intra_rep 0.004 823.568 3.294 pro_close 1.000 2.797 2.797 fa_pair 0.490 -68.361 -33.497 hbond_sr_bb 0.585 -57.970 -33.913 hbond_lr_bb 1.170 -210.313 -246.066 hbond_bb_sc 1.170 -50.627 -59.234 hbond_sc 1.100 -36.536 -40.189 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.370 0.740 dslf_ss_dih 5.000 0.074 0.369 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.743 10.743 rama 0.200 -38.314 -7.663 omega 0.500 73.675 36.837 fa_dun 0.560 353.833 198.147 p_aa_pp 0.320 -167.067 -53.462 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1347.256 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2824.991 -2259.993 fa_rep 0.440 495.455 218.000 fa_sol 0.650 1583.932 1029.556 fa_intra_rep 0.004 826.133 3.305 pro_close 1.000 1.997 1.997 fa_pair 0.490 -69.353 -33.983 hbond_sr_bb 0.585 -60.373 -35.318 hbond_lr_bb 1.170 -210.853 -246.698 hbond_bb_sc 1.170 -52.339 -61.236 hbond_sc 1.100 -37.431 -41.175 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.404 0.808 dslf_ss_dih 5.000 0.065 0.326 dslf_ca_dih 5.000 0.366 1.832 atom_pair_constraint 1.000 13.859 13.859 rama 0.200 -33.942 -6.788 omega 0.500 60.243 30.122 fa_dun 0.560 338.350 189.476 p_aa_pp 0.320 -167.852 -53.713 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1320.109 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2781.284 -2225.027 fa_rep 0.440 348.456 153.321 fa_sol 0.650 1559.623 1013.755 fa_intra_rep 0.004 827.137 3.309 pro_close 1.000 2.794 2.794 fa_pair 0.490 -68.408 -33.520 hbond_sr_bb 0.585 -57.772 -33.796 hbond_lr_bb 1.170 -210.152 -245.877 hbond_bb_sc 1.170 -50.593 -59.193 hbond_sc 1.100 -36.047 -39.652 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.368 0.735 dslf_ss_dih 5.000 0.076 0.378 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.491 10.491 rama 0.200 -38.197 -7.639 omega 0.500 73.739 36.869 fa_dun 0.560 355.267 198.950 p_aa_pp 0.320 -166.684 -53.339 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1346.095 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2826.320 -2261.056 fa_rep 0.440 500.274 220.121 fa_sol 0.650 1584.978 1030.236 fa_intra_rep 0.004 824.943 3.300 pro_close 1.000 1.919 1.919 fa_pair 0.490 -68.820 -33.722 hbond_sr_bb 0.585 -60.517 -35.402 hbond_lr_bb 1.170 -210.310 -246.063 hbond_bb_sc 1.170 -52.077 -60.930 hbond_sc 1.100 -37.645 -41.410 dslf_ss_dst 0.500 -14.856 -7.428 dslf_cs_ang 2.000 0.442 0.885 dslf_ss_dih 5.000 0.045 0.224 dslf_ca_dih 5.000 0.365 1.827 atom_pair_constraint 1.000 14.538 14.538 rama 0.200 -34.686 -6.937 omega 0.500 61.025 30.513 fa_dun 0.560 337.128 188.792 p_aa_pp 0.320 -167.843 -53.710 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1317.364 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2781.981 -2225.585 fa_rep 0.440 353.106 155.367 fa_sol 0.650 1560.312 1014.202 fa_intra_rep 0.004 825.903 3.304 pro_close 1.000 2.828 2.828 fa_pair 0.490 -67.961 -33.301 hbond_sr_bb 0.585 -58.248 -34.075 hbond_lr_bb 1.170 -209.655 -245.297 hbond_bb_sc 1.170 -50.401 -58.969 hbond_sc 1.100 -36.123 -39.735 dslf_ss_dst 0.500 -14.853 -7.427 dslf_cs_ang 2.000 0.386 0.772 dslf_ss_dih 5.000 0.044 0.220 dslf_ca_dih 5.000 0.366 1.828 atom_pair_constraint 1.000 11.456 11.456 rama 0.200 -38.563 -7.713 omega 0.500 73.985 36.993 fa_dun 0.560 354.523 198.533 p_aa_pp 0.320 -167.237 -53.516 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1343.175 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2827.121 -2261.697 fa_rep 0.440 497.880 219.067 fa_sol 0.650 1585.633 1030.661 fa_intra_rep 0.004 826.026 3.304 pro_close 1.000 1.914 1.914 fa_pair 0.490 -69.156 -33.887 hbond_sr_bb 0.585 -60.321 -35.288 hbond_lr_bb 1.170 -210.807 -246.644 hbond_bb_sc 1.170 -54.098 -63.294 hbond_sc 1.100 -38.539 -42.393 dslf_ss_dst 0.500 -14.851 -7.426 dslf_cs_ang 2.000 0.395 0.790 dslf_ss_dih 5.000 0.062 0.308 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 13.883 13.883 rama 0.200 -33.961 -6.792 omega 0.500 60.627 30.313 fa_dun 0.560 340.670 190.775 p_aa_pp 0.320 -168.137 -53.804 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1321.438 core.optimization.LineMinimizer: Inaccurate G! step= 5.96046e-08 Deriv= -0.428681 Finite Diff= 0.525116 core.optimization.LineMinimizer: Inaccurate G! step= 9.53674e-07 Deriv= -0.139988 Finite Diff= 0.0357409 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2783.108 -2226.487 fa_rep 0.440 350.932 154.410 fa_sol 0.650 1561.175 1014.764 fa_intra_rep 0.004 827.945 3.312 pro_close 1.000 2.934 2.934 fa_pair 0.490 -68.054 -33.346 hbond_sr_bb 0.585 -58.235 -34.068 hbond_lr_bb 1.170 -210.081 -245.795 hbond_bb_sc 1.170 -52.277 -61.164 hbond_sc 1.100 -36.958 -40.654 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.373 0.746 dslf_ss_dih 5.000 0.076 0.381 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.336 10.336 rama 0.200 -43.359 -8.672 omega 0.500 73.856 36.928 fa_dun 0.560 357.829 200.384 p_aa_pp 0.320 -164.598 -52.672 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1347.316 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2825.007 -2260.006 fa_rep 0.440 493.751 217.250 fa_sol 0.650 1583.410 1029.216 fa_intra_rep 0.004 823.061 3.292 pro_close 1.000 1.996 1.996 fa_pair 0.490 -69.004 -33.812 hbond_sr_bb 0.585 -60.195 -35.214 hbond_lr_bb 1.170 -210.841 -246.684 hbond_bb_sc 1.170 -52.546 -61.479 hbond_sc 1.100 -37.016 -40.718 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.394 0.788 dslf_ss_dih 5.000 0.061 0.305 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 13.881 13.881 rama 0.200 -34.800 -6.960 omega 0.500 60.641 30.320 fa_dun 0.560 337.922 189.236 p_aa_pp 0.320 -167.776 -53.688 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1320.929 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2781.738 -2225.391 fa_rep 0.440 349.048 153.581 fa_sol 0.650 1560.031 1014.020 fa_intra_rep 0.004 825.500 3.302 pro_close 1.000 2.819 2.819 fa_pair 0.490 -68.131 -33.384 hbond_sr_bb 0.585 -57.750 -33.784 hbond_lr_bb 1.170 -209.956 -245.648 hbond_bb_sc 1.170 -50.836 -59.478 hbond_sc 1.100 -36.075 -39.683 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.368 0.737 dslf_ss_dih 5.000 0.075 0.376 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.480 10.480 rama 0.200 -38.294 -7.659 omega 0.500 73.629 36.815 fa_dun 0.560 354.946 198.770 p_aa_pp 0.320 -166.441 -53.261 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1346.041 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2827.393 -2261.914 fa_rep 0.440 493.119 216.972 fa_sol 0.650 1586.006 1030.904 fa_intra_rep 0.004 823.757 3.295 pro_close 1.000 1.908 1.908 fa_pair 0.490 -69.284 -33.949 hbond_sr_bb 0.585 -60.432 -35.353 hbond_lr_bb 1.170 -210.787 -246.621 hbond_bb_sc 1.170 -52.172 -61.042 hbond_sc 1.100 -38.729 -42.601 dslf_ss_dst 0.500 -14.851 -7.425 dslf_cs_ang 2.000 0.393 0.785 dslf_ss_dih 5.000 0.062 0.309 dslf_ca_dih 5.000 0.366 1.832 atom_pair_constraint 1.000 14.074 14.074 rama 0.200 -36.627 -7.325 omega 0.500 61.245 30.622 fa_dun 0.560 342.266 191.669 p_aa_pp 0.320 -166.649 -53.328 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1320.249 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2783.513 -2226.810 fa_rep 0.440 348.135 153.179 fa_sol 0.650 1561.561 1015.014 fa_intra_rep 0.004 824.791 3.299 pro_close 1.000 2.789 2.789 fa_pair 0.490 -68.323 -33.478 hbond_sr_bb 0.585 -58.100 -33.988 hbond_lr_bb 1.170 -210.201 -245.935 hbond_bb_sc 1.170 -50.456 -59.033 hbond_sc 1.100 -36.889 -40.577 dslf_ss_dst 0.500 -14.851 -7.425 dslf_cs_ang 2.000 0.369 0.738 dslf_ss_dih 5.000 0.074 0.372 dslf_ca_dih 5.000 0.367 1.834 atom_pair_constraint 1.000 10.444 10.444 rama 0.200 -41.122 -8.224 omega 0.500 74.440 37.220 fa_dun 0.560 359.670 201.415 p_aa_pp 0.320 -166.635 -53.323 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1345.551 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2825.124 -2260.099 fa_rep 0.440 493.872 217.304 fa_sol 0.650 1583.271 1029.126 fa_intra_rep 0.004 824.697 3.299 pro_close 1.000 1.910 1.910 fa_pair 0.490 -68.938 -33.780 hbond_sr_bb 0.585 -60.134 -35.178 hbond_lr_bb 1.170 -210.735 -246.560 hbond_bb_sc 1.170 -51.949 -60.781 hbond_sc 1.100 -38.039 -41.843 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.398 0.796 dslf_ss_dih 5.000 0.061 0.303 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 13.768 13.768 rama 0.200 -36.198 -7.240 omega 0.500 61.285 30.643 fa_dun 0.560 338.496 189.558 p_aa_pp 0.320 -168.220 -53.831 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1321.259 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2781.340 -2225.072 fa_rep 0.440 349.906 153.959 fa_sol 0.650 1558.845 1013.249 fa_intra_rep 0.004 825.784 3.303 pro_close 1.000 2.778 2.778 fa_pair 0.490 -68.006 -33.323 hbond_sr_bb 0.585 -58.018 -33.941 hbond_lr_bb 1.170 -210.106 -245.823 hbond_bb_sc 1.170 -50.407 -58.977 hbond_sc 1.100 -36.265 -39.892 dslf_ss_dst 0.500 -14.849 -7.425 dslf_cs_ang 2.000 0.370 0.741 dslf_ss_dih 5.000 0.077 0.385 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.334 10.334 rama 0.200 -38.953 -7.791 omega 0.500 73.941 36.970 fa_dun 0.560 355.324 198.982 p_aa_pp 0.320 -167.815 -53.701 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1346.470 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2825.429 -2260.343 fa_rep 0.440 497.565 218.928 fa_sol 0.650 1583.535 1029.298 fa_intra_rep 0.004 825.749 3.303 pro_close 1.000 1.988 1.988 fa_pair 0.490 -69.103 -33.861 hbond_sr_bb 0.585 -60.421 -35.346 hbond_lr_bb 1.170 -210.983 -246.850 hbond_bb_sc 1.170 -52.432 -61.345 hbond_sc 1.100 -37.643 -41.407 dslf_ss_dst 0.500 -14.849 -7.424 dslf_cs_ang 2.000 0.402 0.805 dslf_ss_dih 5.000 0.061 0.306 dslf_ca_dih 5.000 0.366 1.832 atom_pair_constraint 1.000 14.031 14.031 rama 0.200 -33.798 -6.760 omega 0.500 60.424 30.212 fa_dun 0.560 338.874 189.769 p_aa_pp 0.320 -167.855 -53.714 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1319.637 core.optimization.LineMinimizer: Inaccurate G! step= 2.38419e-07 Deriv= -0.258787 Finite Diff= 0.41651 core.optimization.LineMinimizer: Inaccurate G! step= 9.53674e-07 Deriv= -0.075513 Finite Diff= 0.0121999 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2780.842 -2224.674 fa_rep 0.440 348.065 153.148 fa_sol 0.650 1558.578 1013.076 fa_intra_rep 0.004 827.064 3.308 pro_close 1.000 2.886 2.886 fa_pair 0.490 -68.235 -33.435 hbond_sr_bb 0.585 -57.968 -33.911 hbond_lr_bb 1.170 -210.152 -245.878 hbond_bb_sc 1.170 -50.574 -59.171 hbond_sc 1.100 -36.313 -39.945 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.377 0.754 dslf_ss_dih 5.000 0.076 0.380 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.474 10.474 rama 0.200 -44.674 -8.935 omega 0.500 74.209 37.104 fa_dun 0.560 355.506 199.083 p_aa_pp 0.320 -163.919 -52.454 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1346.841 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2825.928 -2260.743 fa_rep 0.440 494.238 217.465 fa_sol 0.650 1584.660 1030.029 fa_intra_rep 0.004 824.974 3.300 pro_close 1.000 2.002 2.002 fa_pair 0.490 -69.201 -33.908 hbond_sr_bb 0.585 -60.327 -35.291 hbond_lr_bb 1.170 -210.638 -246.447 hbond_bb_sc 1.170 -52.257 -61.140 hbond_sc 1.100 -37.182 -40.900 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.394 0.789 dslf_ss_dih 5.000 0.063 0.314 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 13.992 13.992 rama 0.200 -34.560 -6.912 omega 0.500 60.694 30.347 fa_dun 0.560 337.384 188.935 p_aa_pp 0.320 -167.303 -53.537 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1320.361 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2781.869 -2225.495 fa_rep 0.440 349.313 153.698 fa_sol 0.650 1560.183 1014.119 fa_intra_rep 0.004 825.695 3.303 pro_close 1.000 2.858 2.858 fa_pair 0.490 -68.233 -33.434 hbond_sr_bb 0.585 -57.949 -33.900 hbond_lr_bb 1.170 -210.092 -245.808 hbond_bb_sc 1.170 -50.453 -59.031 hbond_sc 1.100 -35.758 -39.334 dslf_ss_dst 0.500 -14.844 -7.422 dslf_cs_ang 2.000 0.370 0.740 dslf_ss_dih 5.000 0.076 0.378 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.441 10.441 rama 0.200 -37.971 -7.594 omega 0.500 73.686 36.843 fa_dun 0.560 354.587 198.568 p_aa_pp 0.320 -167.096 -53.471 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1345.768 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2825.351 -2260.281 fa_rep 0.440 494.852 217.735 fa_sol 0.650 1584.818 1030.131 fa_intra_rep 0.004 824.546 3.298 pro_close 1.000 1.911 1.911 fa_pair 0.490 -69.370 -33.991 hbond_sr_bb 0.585 -60.489 -35.386 hbond_lr_bb 1.170 -210.507 -246.293 hbond_bb_sc 1.170 -52.115 -60.974 hbond_sc 1.100 -38.019 -41.821 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.398 0.796 dslf_ss_dih 5.000 0.063 0.313 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 13.847 13.847 rama 0.200 -34.486 -6.897 omega 0.500 60.657 30.329 fa_dun 0.560 337.492 188.995 p_aa_pp 0.320 -167.991 -53.757 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1320.700 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2781.368 -2225.094 fa_rep 0.440 350.178 154.078 fa_sol 0.650 1560.387 1014.252 fa_intra_rep 0.004 826.182 3.305 pro_close 1.000 2.858 2.858 fa_pair 0.490 -68.383 -33.508 hbond_sr_bb 0.585 -58.371 -34.147 hbond_lr_bb 1.170 -210.092 -245.808 hbond_bb_sc 1.170 -50.302 -58.853 hbond_sc 1.100 -36.679 -40.347 dslf_ss_dst 0.500 -14.842 -7.421 dslf_cs_ang 2.000 0.380 0.761 dslf_ss_dih 5.000 0.073 0.367 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.401 10.401 rama 0.200 -37.584 -7.517 omega 0.500 73.594 36.797 fa_dun 0.560 354.745 198.657 p_aa_pp 0.320 -167.767 -53.685 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1346.131 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2823.948 -2259.159 fa_rep 0.440 493.147 216.984 fa_sol 0.650 1583.028 1028.968 fa_intra_rep 0.004 821.655 3.287 pro_close 1.000 1.916 1.916 fa_pair 0.490 -69.193 -33.905 hbond_sr_bb 0.585 -60.302 -35.276 hbond_lr_bb 1.170 -210.791 -246.626 hbond_bb_sc 1.170 -51.857 -60.673 hbond_sc 1.100 -38.282 -42.111 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.393 0.786 dslf_ss_dih 5.000 0.066 0.329 dslf_ca_dih 5.000 0.366 1.832 atom_pair_constraint 1.000 14.179 14.179 rama 0.200 -34.620 -6.924 omega 0.500 60.340 30.170 fa_dun 0.560 335.704 187.994 p_aa_pp 0.320 -168.212 -53.828 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1322.540 core.optimization.LineMinimizer: Inaccurate G! step= 1.90735e-06 Deriv= -0.0690422 Finite Diff= 0.0156202 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2780.147 -2224.118 fa_rep 0.440 349.699 153.867 fa_sol 0.650 1559.095 1013.412 fa_intra_rep 0.004 823.191 3.293 pro_close 1.000 2.881 2.881 fa_pair 0.490 -68.332 -33.483 hbond_sr_bb 0.585 -58.174 -34.032 hbond_lr_bb 1.170 -210.145 -245.870 hbond_bb_sc 1.170 -50.356 -58.916 hbond_sc 1.100 -37.508 -41.259 dslf_ss_dst 0.500 -14.851 -7.425 dslf_cs_ang 2.000 0.364 0.728 dslf_ss_dih 5.000 0.078 0.388 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.575 10.575 rama 0.200 -43.709 -8.742 omega 0.500 73.574 36.787 fa_dun 0.560 353.772 198.112 p_aa_pp 0.320 -164.437 -52.620 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1347.647 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2824.636 -2259.709 fa_rep 0.440 494.838 217.729 fa_sol 0.650 1583.783 1029.459 fa_intra_rep 0.004 824.413 3.298 pro_close 1.000 2.003 2.003 fa_pair 0.490 -68.502 -33.566 hbond_sr_bb 0.585 -60.386 -35.326 hbond_lr_bb 1.170 -210.779 -246.612 hbond_bb_sc 1.170 -52.273 -61.159 hbond_sc 1.100 -39.322 -43.254 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.397 0.793 dslf_ss_dih 5.000 0.061 0.307 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 13.787 13.787 rama 0.200 -34.516 -6.903 omega 0.500 60.784 30.392 fa_dun 0.560 338.519 189.571 p_aa_pp 0.320 -167.803 -53.697 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1321.543 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2780.908 -2224.727 fa_rep 0.440 349.381 153.727 fa_sol 0.650 1559.163 1013.456 fa_intra_rep 0.004 825.683 3.303 pro_close 1.000 2.818 2.818 fa_pair 0.490 -67.511 -33.080 hbond_sr_bb 0.585 -57.908 -33.876 hbond_lr_bb 1.170 -210.236 -245.976 hbond_bb_sc 1.170 -50.441 -59.016 hbond_sc 1.100 -37.568 -41.325 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.372 0.744 dslf_ss_dih 5.000 0.075 0.377 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.451 10.451 rama 0.200 -38.711 -7.742 omega 0.500 73.914 36.957 fa_dun 0.560 355.633 199.155 p_aa_pp 0.320 -167.149 -53.488 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1346.894 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2823.208 -2258.566 fa_rep 0.440 492.950 216.898 fa_sol 0.650 1582.773 1028.803 fa_intra_rep 0.004 823.497 3.294 pro_close 1.000 1.981 1.981 fa_pair 0.490 -69.935 -34.268 hbond_sr_bb 0.585 -60.377 -35.321 hbond_lr_bb 1.170 -211.019 -246.892 hbond_bb_sc 1.170 -52.280 -61.168 hbond_sc 1.100 -37.151 -40.866 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.394 0.788 dslf_ss_dih 5.000 0.061 0.305 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 14.006 14.006 rama 0.200 -34.231 -6.846 omega 0.500 60.222 30.111 fa_dun 0.560 336.197 188.271 p_aa_pp 0.320 -167.529 -53.609 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1321.735 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2780.143 -2224.114 fa_rep 0.440 349.399 153.736 fa_sol 0.650 1559.584 1013.730 fa_intra_rep 0.004 825.667 3.303 pro_close 1.000 2.782 2.782 fa_pair 0.490 -69.060 -33.839 hbond_sr_bb 0.585 -57.862 -33.849 hbond_lr_bb 1.170 -210.297 -246.048 hbond_bb_sc 1.170 -50.636 -59.244 hbond_sc 1.100 -36.302 -39.932 dslf_ss_dst 0.500 -14.851 -7.426 dslf_cs_ang 2.000 0.364 0.728 dslf_ss_dih 5.000 0.075 0.373 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.490 10.490 rama 0.200 -37.951 -7.590 omega 0.500 73.361 36.680 fa_dun 0.560 353.498 197.959 p_aa_pp 0.320 -166.381 -53.242 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1346.730 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2824.039 -2259.232 fa_rep 0.440 498.589 219.379 fa_sol 0.650 1583.705 1029.408 fa_intra_rep 0.004 823.449 3.294 pro_close 1.000 1.909 1.909 fa_pair 0.490 -69.929 -34.265 hbond_sr_bb 0.585 -60.515 -35.401 hbond_lr_bb 1.170 -210.532 -246.323 hbond_bb_sc 1.170 -52.044 -60.891 hbond_sc 1.100 -37.066 -40.772 dslf_ss_dst 0.500 -14.855 -7.428 dslf_cs_ang 2.000 0.444 0.887 dslf_ss_dih 5.000 0.045 0.225 dslf_ca_dih 5.000 0.365 1.827 atom_pair_constraint 1.000 14.649 14.649 rama 0.200 -34.310 -6.862 omega 0.500 60.604 30.302 fa_dun 0.560 333.970 187.023 p_aa_pp 0.320 -167.821 -53.703 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1319.033 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2780.148 -2224.119 fa_rep 0.440 352.869 155.262 fa_sol 0.650 1559.898 1013.934 fa_intra_rep 0.004 825.395 3.302 pro_close 1.000 2.794 2.794 fa_pair 0.490 -68.876 -33.749 hbond_sr_bb 0.585 -58.179 -34.035 hbond_lr_bb 1.170 -209.795 -245.460 hbond_bb_sc 1.170 -50.464 -59.043 hbond_sc 1.100 -36.508 -40.159 dslf_ss_dst 0.500 -14.854 -7.427 dslf_cs_ang 2.000 0.382 0.765 dslf_ss_dih 5.000 0.045 0.226 dslf_ca_dih 5.000 0.366 1.828 atom_pair_constraint 1.000 11.448 11.448 rama 0.200 -38.649 -7.730 omega 0.500 73.845 36.922 fa_dun 0.560 352.107 197.180 p_aa_pp 0.320 -167.142 -53.485 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1344.605 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2824.638 -2259.711 fa_rep 0.440 493.485 217.133 fa_sol 0.650 1584.030 1029.620 fa_intra_rep 0.004 822.996 3.292 pro_close 1.000 1.994 1.994 fa_pair 0.490 -68.977 -33.799 hbond_sr_bb 0.585 -60.215 -35.226 hbond_lr_bb 1.170 -210.718 -246.541 hbond_bb_sc 1.170 -52.263 -61.147 hbond_sc 1.100 -37.899 -41.689 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.400 0.800 dslf_ss_dih 5.000 0.062 0.312 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 13.755 13.755 rama 0.200 -35.109 -7.022 omega 0.500 61.062 30.531 fa_dun 0.560 338.082 189.326 p_aa_pp 0.320 -167.108 -53.475 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1320.500 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2780.955 -2224.764 fa_rep 0.440 348.422 153.306 fa_sol 0.650 1559.629 1013.759 fa_intra_rep 0.004 824.204 3.297 pro_close 1.000 2.816 2.816 fa_pair 0.490 -67.977 -33.309 hbond_sr_bb 0.585 -57.804 -33.816 hbond_lr_bb 1.170 -210.127 -245.849 hbond_bb_sc 1.170 -50.534 -59.124 hbond_sc 1.100 -36.340 -39.974 dslf_ss_dst 0.500 -14.851 -7.425 dslf_cs_ang 2.000 0.372 0.743 dslf_ss_dih 5.000 0.074 0.369 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.388 10.388 rama 0.200 -38.348 -7.670 omega 0.500 73.937 36.968 fa_dun 0.560 355.284 198.959 p_aa_pp 0.320 -166.458 -53.267 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1345.818 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2829.503 -2263.602 fa_rep 0.440 496.250 218.350 fa_sol 0.650 1587.149 1031.647 fa_intra_rep 0.004 826.856 3.307 pro_close 1.000 1.992 1.992 fa_pair 0.490 -69.793 -34.199 hbond_sr_bb 0.585 -60.585 -35.442 hbond_lr_bb 1.170 -210.756 -246.585 hbond_bb_sc 1.170 -54.541 -63.812 hbond_sc 1.100 -35.747 -39.321 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.393 0.786 dslf_ss_dih 5.000 0.062 0.308 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 14.312 14.312 rama 0.200 -36.067 -7.213 omega 0.500 60.670 30.335 fa_dun 0.560 343.015 192.089 p_aa_pp 0.320 -166.387 -53.244 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1318.948 core.optimization.LineMinimizer: Inaccurate G! step= 9.53674e-07 Deriv= -0.0494661 Finite Diff= 0.0363941 core.optimization.LineMinimizer: Inaccurate G! step= 9.53674e-07 Deriv= -0.106851 Finite Diff= 0.107448 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2785.693 -2228.554 fa_rep 0.440 349.432 153.750 fa_sol 0.650 1562.861 1015.860 fa_intra_rep 0.004 828.727 3.315 pro_close 1.000 2.944 2.944 fa_pair 0.490 -68.661 -33.644 hbond_sr_bb 0.585 -58.104 -33.991 hbond_lr_bb 1.170 -210.201 -245.935 hbond_bb_sc 1.170 -52.723 -61.686 hbond_sc 1.100 -34.449 -37.894 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.375 0.750 dslf_ss_dih 5.000 0.077 0.385 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.629 10.629 rama 0.200 -45.868 -9.174 omega 0.500 74.329 37.165 fa_dun 0.560 360.466 201.861 p_aa_pp 0.320 -163.438 -52.300 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1345.172 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2823.937 -2259.149 fa_rep 0.440 493.964 217.344 fa_sol 0.650 1583.596 1029.338 fa_intra_rep 0.004 822.509 3.290 pro_close 1.000 1.967 1.967 fa_pair 0.490 -68.533 -33.581 hbond_sr_bb 0.585 -60.332 -35.294 hbond_lr_bb 1.170 -211.014 -246.886 hbond_bb_sc 1.170 -52.031 -60.876 hbond_sc 1.100 -39.297 -43.227 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.391 0.783 dslf_ss_dih 5.000 0.060 0.302 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 14.228 14.228 rama 0.200 -33.696 -6.739 omega 0.500 60.754 30.377 fa_dun 0.560 337.924 189.237 p_aa_pp 0.320 -167.309 -53.539 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1321.081 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2780.174 -2224.139 fa_rep 0.440 349.291 153.688 fa_sol 0.650 1559.800 1013.870 fa_intra_rep 0.004 823.945 3.296 pro_close 1.000 2.791 2.791 fa_pair 0.490 -67.856 -33.250 hbond_sr_bb 0.585 -57.765 -33.792 hbond_lr_bb 1.170 -210.225 -245.964 hbond_bb_sc 1.170 -50.379 -58.943 hbond_sc 1.100 -38.389 -42.228 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.366 0.732 dslf_ss_dih 5.000 0.075 0.376 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.659 10.659 rama 0.200 -37.875 -7.575 omega 0.500 74.022 37.011 fa_dun 0.560 355.110 198.862 p_aa_pp 0.320 -166.741 -53.357 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1346.616 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2825.255 -2260.204 fa_rep 0.440 495.176 217.878 fa_sol 0.650 1583.462 1029.250 fa_intra_rep 0.004 823.170 3.293 pro_close 1.000 1.924 1.924 fa_pair 0.490 -68.547 -33.588 hbond_sr_bb 0.585 -60.303 -35.277 hbond_lr_bb 1.170 -210.864 -246.711 hbond_bb_sc 1.170 -52.114 -60.973 hbond_sc 1.100 -38.231 -42.054 dslf_ss_dst 0.500 -14.847 -7.424 dslf_cs_ang 2.000 0.401 0.802 dslf_ss_dih 5.000 0.062 0.311 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 13.912 13.912 rama 0.200 -34.575 -6.915 omega 0.500 60.878 30.439 fa_dun 0.560 337.967 189.261 p_aa_pp 0.320 -168.101 -53.792 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1321.098 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2781.601 -2225.281 fa_rep 0.440 349.562 153.807 fa_sol 0.650 1559.714 1013.814 fa_intra_rep 0.004 824.821 3.299 pro_close 1.000 2.784 2.784 fa_pair 0.490 -67.774 -33.209 hbond_sr_bb 0.585 -57.984 -33.920 hbond_lr_bb 1.170 -210.069 -245.781 hbond_bb_sc 1.170 -50.425 -58.997 hbond_sc 1.100 -37.148 -40.863 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.371 0.742 dslf_ss_dih 5.000 0.077 0.383 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.598 10.598 rama 0.200 -38.463 -7.693 omega 0.500 73.617 36.808 fa_dun 0.560 355.275 198.954 p_aa_pp 0.320 -167.108 -53.474 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1346.681 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2823.278 -2258.622 fa_rep 0.440 492.608 216.748 fa_sol 0.650 1582.440 1028.586 fa_intra_rep 0.004 822.219 3.289 pro_close 1.000 2.006 2.006 fa_pair 0.490 -69.276 -33.945 hbond_sr_bb 0.585 -60.215 -35.226 hbond_lr_bb 1.170 -210.875 -246.724 hbond_bb_sc 1.170 -52.164 -61.032 hbond_sc 1.100 -37.031 -40.734 dslf_ss_dst 0.500 -14.850 -7.425 dslf_cs_ang 2.000 0.392 0.785 dslf_ss_dih 5.000 0.061 0.304 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 13.981 13.981 rama 0.200 -35.171 -7.034 omega 0.500 60.745 30.372 fa_dun 0.560 335.824 188.062 p_aa_pp 0.320 -167.682 -53.658 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1321.495 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2780.156 -2224.125 fa_rep 0.440 349.143 153.623 fa_sol 0.650 1559.041 1013.377 fa_intra_rep 0.004 824.103 3.296 pro_close 1.000 2.830 2.830 fa_pair 0.490 -68.434 -33.533 hbond_sr_bb 0.585 -57.792 -33.808 hbond_lr_bb 1.170 -210.206 -245.941 hbond_bb_sc 1.170 -50.519 -59.108 hbond_sc 1.100 -36.162 -39.779 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.373 0.746 dslf_ss_dih 5.000 0.075 0.373 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.464 10.464 rama 0.200 -38.380 -7.676 omega 0.500 73.790 36.895 fa_dun 0.560 353.406 197.908 p_aa_pp 0.320 -166.757 -53.362 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1346.474 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2826.963 -2261.570 fa_rep 0.440 497.287 218.806 fa_sol 0.650 1586.293 1031.091 fa_intra_rep 0.004 827.712 3.311 pro_close 1.000 1.992 1.992 fa_pair 0.490 -69.393 -34.003 hbond_sr_bb 0.585 -60.535 -35.413 hbond_lr_bb 1.170 -211.018 -246.891 hbond_bb_sc 1.170 -54.389 -63.635 hbond_sc 1.100 -35.901 -39.491 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.393 0.786 dslf_ss_dih 5.000 0.061 0.307 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 13.989 13.989 rama 0.200 -33.926 -6.785 omega 0.500 60.770 30.385 fa_dun 0.560 339.387 190.057 p_aa_pp 0.320 -167.404 -53.569 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1319.289 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2783.339 -2226.671 fa_rep 0.440 349.901 153.956 fa_sol 0.650 1562.183 1015.419 fa_intra_rep 0.004 829.336 3.317 pro_close 1.000 2.798 2.798 fa_pair 0.490 -68.390 -33.511 hbond_sr_bb 0.585 -58.039 -33.953 hbond_lr_bb 1.170 -210.412 -246.182 hbond_bb_sc 1.170 -52.592 -61.533 hbond_sc 1.100 -34.262 -37.688 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.374 0.748 dslf_ss_dih 5.000 0.074 0.370 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.603 10.603 rama 0.200 -37.710 -7.542 omega 0.500 73.884 36.942 fa_dun 0.560 356.734 199.771 p_aa_pp 0.320 -166.431 -53.258 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1345.066 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2826.789 -2261.432 fa_rep 0.440 494.702 217.669 fa_sol 0.650 1584.789 1030.113 fa_intra_rep 0.004 822.140 3.289 pro_close 1.000 1.985 1.985 fa_pair 0.490 -69.595 -34.101 hbond_sr_bb 0.585 -60.175 -35.202 hbond_lr_bb 1.170 -211.043 -246.920 hbond_bb_sc 1.170 -52.377 -61.281 hbond_sc 1.100 -38.897 -42.787 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.402 0.804 dslf_ss_dih 5.000 0.064 0.319 dslf_ca_dih 5.000 0.366 1.832 atom_pair_constraint 1.000 13.991 13.991 rama 0.200 -36.913 -7.383 omega 0.500 60.735 30.368 fa_dun 0.560 342.889 192.018 p_aa_pp 0.320 -167.073 -53.463 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1320.668 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2783.577 -2226.862 fa_rep 0.440 348.724 153.438 fa_sol 0.650 1560.757 1014.492 fa_intra_rep 0.004 823.728 3.295 pro_close 1.000 2.805 2.805 fa_pair 0.490 -68.533 -33.581 hbond_sr_bb 0.585 -57.671 -33.737 hbond_lr_bb 1.170 -210.176 -245.906 hbond_bb_sc 1.170 -50.615 -59.219 hbond_sc 1.100 -37.373 -41.111 dslf_ss_dst 0.500 -14.851 -7.425 dslf_cs_ang 2.000 0.368 0.735 dslf_ss_dih 5.000 0.074 0.372 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.448 10.448 rama 0.200 -41.017 -8.203 omega 0.500 74.358 37.179 fa_dun 0.560 359.540 201.342 p_aa_pp 0.320 -166.554 -53.297 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1346.461 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2825.061 -2260.049 fa_rep 0.440 494.950 217.778 fa_sol 0.650 1585.256 1030.416 fa_intra_rep 0.004 823.027 3.292 pro_close 1.000 1.903 1.903 fa_pair 0.490 -69.872 -34.237 hbond_sr_bb 0.585 -60.459 -35.368 hbond_lr_bb 1.170 -210.683 -246.499 hbond_bb_sc 1.170 -51.960 -60.793 hbond_sc 1.100 -38.101 -41.911 dslf_ss_dst 0.500 -14.850 -7.425 dslf_cs_ang 2.000 0.394 0.789 dslf_ss_dih 5.000 0.061 0.304 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 14.110 14.110 rama 0.200 -33.545 -6.709 omega 0.500 60.716 30.358 fa_dun 0.560 336.567 188.477 p_aa_pp 0.320 -167.531 -53.610 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1320.404 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2781.396 -2225.117 fa_rep 0.440 349.954 153.980 fa_sol 0.650 1561.608 1015.045 fa_intra_rep 0.004 824.891 3.300 pro_close 1.000 2.801 2.801 fa_pair 0.490 -69.055 -33.837 hbond_sr_bb 0.585 -57.942 -33.896 hbond_lr_bb 1.170 -210.073 -245.785 hbond_bb_sc 1.170 -50.393 -58.960 hbond_sc 1.100 -37.264 -40.991 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.366 0.732 dslf_ss_dih 5.000 0.077 0.385 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.556 10.556 rama 0.200 -37.993 -7.599 omega 0.500 73.943 36.972 fa_dun 0.560 354.407 198.468 p_aa_pp 0.320 -166.752 -53.361 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1345.960 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2826.358 -2261.086 fa_rep 0.440 494.872 217.744 fa_sol 0.650 1584.666 1030.033 fa_intra_rep 0.004 826.147 3.305 pro_close 1.000 1.902 1.902 fa_pair 0.490 -68.939 -33.780 hbond_sr_bb 0.585 -60.292 -35.271 hbond_lr_bb 1.170 -210.800 -246.636 hbond_bb_sc 1.170 -54.011 -63.192 hbond_sc 1.100 -38.523 -42.375 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.400 0.801 dslf_ss_dih 5.000 0.062 0.308 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 13.852 13.852 rama 0.200 -34.564 -6.913 omega 0.500 61.288 30.644 fa_dun 0.560 340.900 190.904 p_aa_pp 0.320 -167.932 -53.738 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1322.155 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2782.648 -2226.119 fa_rep 0.440 349.701 153.869 fa_sol 0.650 1560.238 1014.155 fa_intra_rep 0.004 827.615 3.310 pro_close 1.000 2.764 2.764 fa_pair 0.490 -67.885 -33.264 hbond_sr_bb 0.585 -58.010 -33.936 hbond_lr_bb 1.170 -210.205 -245.940 hbond_bb_sc 1.170 -52.283 -61.171 hbond_sc 1.100 -36.857 -40.543 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.370 0.741 dslf_ss_dih 5.000 0.077 0.384 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.473 10.473 rama 0.200 -38.292 -7.658 omega 0.500 74.190 37.095 fa_dun 0.560 358.238 200.613 p_aa_pp 0.320 -167.593 -53.630 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1347.508 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2826.047 -2260.838 fa_rep 0.440 495.809 218.156 fa_sol 0.650 1584.299 1029.794 fa_intra_rep 0.004 826.777 3.307 pro_close 1.000 1.907 1.907 fa_pair 0.490 -68.861 -33.742 hbond_sr_bb 0.585 -60.410 -35.340 hbond_lr_bb 1.170 -210.805 -246.642 hbond_bb_sc 1.170 -51.971 -60.806 hbond_sc 1.100 -38.801 -42.681 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.402 0.804 dslf_ss_dih 5.000 0.066 0.329 dslf_ca_dih 5.000 0.366 1.832 atom_pair_constraint 1.000 13.886 13.886 rama 0.200 -34.384 -6.877 omega 0.500 60.659 30.330 fa_dun 0.560 338.795 189.725 p_aa_pp 0.320 -168.269 -53.846 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1321.188 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2781.494 -2225.195 fa_rep 0.440 349.502 153.781 fa_sol 0.650 1559.145 1013.444 fa_intra_rep 0.004 827.905 3.312 pro_close 1.000 2.774 2.774 fa_pair 0.490 -67.926 -33.284 hbond_sr_bb 0.585 -57.954 -33.903 hbond_lr_bb 1.170 -210.109 -245.827 hbond_bb_sc 1.170 -50.299 -58.850 hbond_sc 1.100 -37.257 -40.982 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.375 0.749 dslf_ss_dih 5.000 0.076 0.379 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.521 10.521 rama 0.200 -38.814 -7.763 omega 0.500 73.746 36.873 fa_dun 0.560 355.665 199.173 p_aa_pp 0.320 -167.437 -53.580 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1347.032 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2824.426 -2259.541 fa_rep 0.440 495.243 217.907 fa_sol 0.650 1583.310 1029.152 fa_intra_rep 0.004 822.744 3.291 pro_close 1.000 1.997 1.997 fa_pair 0.490 -68.575 -33.602 hbond_sr_bb 0.585 -60.248 -35.245 hbond_lr_bb 1.170 -210.897 -246.750 hbond_bb_sc 1.170 -52.374 -61.278 hbond_sc 1.100 -38.375 -42.212 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.401 0.802 dslf_ss_dih 5.000 0.061 0.307 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 13.670 13.670 rama 0.200 -35.033 -7.007 omega 0.500 60.878 30.439 fa_dun 0.560 338.666 189.653 p_aa_pp 0.320 -168.109 -53.795 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1320.868 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2780.406 -2224.325 fa_rep 0.440 349.298 153.691 fa_sol 0.650 1558.673 1013.138 fa_intra_rep 0.004 823.924 3.296 pro_close 1.000 2.806 2.806 fa_pair 0.490 -67.596 -33.122 hbond_sr_bb 0.585 -57.965 -33.909 hbond_lr_bb 1.170 -210.182 -245.913 hbond_bb_sc 1.170 -50.618 -59.223 hbond_sc 1.100 -36.833 -40.516 dslf_ss_dst 0.500 -14.848 -7.424 dslf_cs_ang 2.000 0.374 0.749 dslf_ss_dih 5.000 0.076 0.380 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.410 10.410 rama 0.200 -38.799 -7.760 omega 0.500 74.144 37.072 fa_dun 0.560 354.980 198.789 p_aa_pp 0.320 -167.344 -53.550 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1346.640 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2826.502 -2261.202 fa_rep 0.440 495.242 217.907 fa_sol 0.650 1585.818 1030.782 fa_intra_rep 0.004 826.022 3.304 pro_close 1.000 1.908 1.908 fa_pair 0.490 -69.584 -34.096 hbond_sr_bb 0.585 -60.293 -35.272 hbond_lr_bb 1.170 -211.034 -246.910 hbond_bb_sc 1.170 -54.064 -63.255 hbond_sc 1.100 -36.155 -39.770 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.390 0.779 dslf_ss_dih 5.000 0.068 0.338 dslf_ca_dih 5.000 0.366 1.832 atom_pair_constraint 1.000 14.326 14.326 rama 0.200 -33.824 -6.765 omega 0.500 60.235 30.117 fa_dun 0.560 336.936 188.684 p_aa_pp 0.320 -167.893 -53.726 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1321.504 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2782.908 -2226.326 fa_rep 0.440 350.939 154.413 fa_sol 0.650 1562.363 1015.536 fa_intra_rep 0.004 827.463 3.310 pro_close 1.000 2.800 2.800 fa_pair 0.490 -68.774 -33.699 hbond_sr_bb 0.585 -58.119 -33.999 hbond_lr_bb 1.170 -210.238 -245.978 hbond_bb_sc 1.170 -52.405 -61.314 hbond_sc 1.100 -35.573 -39.131 dslf_ss_dst 0.500 -14.846 -7.423 dslf_cs_ang 2.000 0.375 0.750 dslf_ss_dih 5.000 0.078 0.391 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.777 10.777 rama 0.200 -36.876 -7.375 omega 0.500 73.105 36.552 fa_dun 0.560 354.894 198.741 p_aa_pp 0.320 -167.174 -53.496 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1346.698 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2824.585 -2259.668 fa_rep 0.440 494.064 217.388 fa_sol 0.650 1583.003 1028.952 fa_intra_rep 0.004 823.202 3.293 pro_close 1.000 1.989 1.989 fa_pair 0.490 -69.711 -34.158 hbond_sr_bb 0.585 -60.308 -35.280 hbond_lr_bb 1.170 -211.029 -246.904 hbond_bb_sc 1.170 -52.335 -61.232 hbond_sc 1.100 -36.318 -39.950 dslf_ss_dst 0.500 -14.850 -7.425 dslf_cs_ang 2.000 0.398 0.796 dslf_ss_dih 5.000 0.067 0.335 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 14.129 14.129 rama 0.200 -34.117 -6.823 omega 0.500 60.167 30.084 fa_dun 0.560 336.119 188.227 p_aa_pp 0.320 -167.733 -53.674 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1321.151 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2780.758 -2224.606 fa_rep 0.440 349.407 153.739 fa_sol 0.650 1559.271 1013.526 fa_intra_rep 0.004 825.077 3.300 pro_close 1.000 2.836 2.836 fa_pair 0.490 -68.882 -33.752 hbond_sr_bb 0.585 -57.738 -33.777 hbond_lr_bb 1.170 -210.153 -245.879 hbond_bb_sc 1.170 -50.651 -59.262 hbond_sc 1.100 -35.779 -39.357 dslf_ss_dst 0.500 -14.851 -7.426 dslf_cs_ang 2.000 0.374 0.748 dslf_ss_dih 5.000 0.075 0.373 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.570 10.570 rama 0.200 -38.172 -7.634 omega 0.500 73.361 36.681 fa_dun 0.560 353.324 197.861 p_aa_pp 0.320 -166.576 -53.304 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1346.590 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2827.128 -2261.702 fa_rep 0.440 495.599 218.063 fa_sol 0.650 1586.423 1031.175 fa_intra_rep 0.004 828.757 3.315 pro_close 1.000 1.988 1.988 fa_pair 0.490 -69.393 -34.003 hbond_sr_bb 0.585 -60.187 -35.209 hbond_lr_bb 1.170 -210.972 -246.837 hbond_bb_sc 1.170 -54.286 -63.514 hbond_sc 1.100 -37.034 -40.737 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.396 0.792 dslf_ss_dih 5.000 0.062 0.309 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 13.973 13.973 rama 0.200 -34.611 -6.922 omega 0.500 61.053 30.527 fa_dun 0.560 340.015 190.408 p_aa_pp 0.320 -167.419 -53.574 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1320.603 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2783.467 -2226.773 fa_rep 0.440 349.190 153.644 fa_sol 0.650 1562.251 1015.463 fa_intra_rep 0.004 829.909 3.320 pro_close 1.000 2.791 2.791 fa_pair 0.490 -68.430 -33.531 hbond_sr_bb 0.585 -57.772 -33.797 hbond_lr_bb 1.170 -210.288 -246.037 hbond_bb_sc 1.170 -52.549 -61.482 hbond_sc 1.100 -35.488 -39.037 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.375 0.749 dslf_ss_dih 5.000 0.075 0.376 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.586 10.586 rama 0.200 -38.140 -7.628 omega 0.500 73.957 36.979 fa_dun 0.560 357.240 200.054 p_aa_pp 0.320 -166.651 -53.328 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1346.304 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2824.493 -2259.594 fa_rep 0.440 496.817 218.599 fa_sol 0.650 1582.520 1028.638 fa_intra_rep 0.004 823.629 3.295 pro_close 1.000 2.004 2.004 fa_pair 0.490 -68.738 -33.682 hbond_sr_bb 0.585 -60.211 -35.224 hbond_lr_bb 1.170 -210.888 -246.739 hbond_bb_sc 1.170 -52.345 -61.244 hbond_sc 1.100 -38.794 -42.673 dslf_ss_dst 0.500 -14.851 -7.426 dslf_cs_ang 2.000 0.404 0.808 dslf_ss_dih 5.000 0.061 0.303 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 13.710 13.710 rama 0.200 -34.676 -6.935 omega 0.500 60.515 30.257 fa_dun 0.560 339.082 189.886 p_aa_pp 0.320 -168.097 -53.791 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1321.037 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2780.745 -2224.596 fa_rep 0.440 349.602 153.825 fa_sol 0.650 1558.237 1012.854 fa_intra_rep 0.004 824.460 3.298 pro_close 1.000 2.836 2.836 fa_pair 0.490 -67.771 -33.208 hbond_sr_bb 0.585 -57.784 -33.804 hbond_lr_bb 1.170 -210.058 -245.768 hbond_bb_sc 1.170 -50.542 -59.134 hbond_sc 1.100 -37.338 -41.072 dslf_ss_dst 0.500 -14.849 -7.425 dslf_cs_ang 2.000 0.370 0.739 dslf_ss_dih 5.000 0.076 0.382 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.340 10.340 rama 0.200 -38.367 -7.673 omega 0.500 73.736 36.868 fa_dun 0.560 355.455 199.055 p_aa_pp 0.320 -166.961 -53.428 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1347.136 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2827.161 -2261.729 fa_rep 0.440 495.865 218.181 fa_sol 0.650 1585.876 1030.820 fa_intra_rep 0.004 827.623 3.310 pro_close 1.000 1.915 1.915 fa_pair 0.490 -69.053 -33.836 hbond_sr_bb 0.585 -60.286 -35.267 hbond_lr_bb 1.170 -210.843 -246.687 hbond_bb_sc 1.170 -54.208 -63.423 hbond_sc 1.100 -38.984 -42.882 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.392 0.784 dslf_ss_dih 5.000 0.063 0.313 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 14.011 14.011 rama 0.200 -34.006 -6.801 omega 0.500 60.803 30.402 fa_dun 0.560 340.312 190.575 p_aa_pp 0.320 -167.972 -53.751 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1322.721 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2783.498 -2226.798 fa_rep 0.440 350.444 154.195 fa_sol 0.650 1562.089 1015.358 fa_intra_rep 0.004 830.011 3.320 pro_close 1.000 2.785 2.785 fa_pair 0.490 -68.090 -33.364 hbond_sr_bb 0.585 -57.982 -33.920 hbond_lr_bb 1.170 -210.125 -245.846 hbond_bb_sc 1.170 -52.271 -61.157 hbond_sc 1.100 -37.944 -41.738 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.367 0.735 dslf_ss_dih 5.000 0.078 0.391 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.550 10.550 rama 0.200 -38.002 -7.600 omega 0.500 73.641 36.820 fa_dun 0.560 358.006 200.483 p_aa_pp 0.320 -167.178 -53.497 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1347.936 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2825.676 -2260.541 fa_rep 0.440 492.311 216.617 fa_sol 0.650 1583.134 1029.037 fa_intra_rep 0.004 820.969 3.284 pro_close 1.000 1.978 1.978 fa_pair 0.490 -69.067 -33.843 hbond_sr_bb 0.585 -60.365 -35.314 hbond_lr_bb 1.170 -211.083 -246.967 hbond_bb_sc 1.170 -52.357 -61.258 hbond_sc 1.100 -35.099 -38.609 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.393 0.786 dslf_ss_dih 5.000 0.062 0.308 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 14.338 14.338 rama 0.200 -36.069 -7.214 omega 0.500 60.613 30.306 fa_dun 0.560 339.519 190.131 p_aa_pp 0.320 -166.653 -53.329 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1318.945 core.optimization.LineMinimizer: Inaccurate G! step= 2.38419e-07 Deriv= -0.168174 Finite Diff= 0.0326691 core.optimization.LineMinimizer: Inaccurate G! step= 5.96046e-08 Deriv= -0.588823 Finite Diff= 0.32724 core.optimization.LineMinimizer: Inaccurate G! step= 2.44141e-06 Deriv= -0.607418 Finite Diff= 0.080741 core.optimization.LineMinimizer: Inaccurate G! step= 1.19209e-07 Deriv= -0.407707 Finite Diff= 0.492044 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2782.579 -2226.063 fa_rep 0.440 348.954 153.540 fa_sol 0.650 1559.829 1013.889 fa_intra_rep 0.004 822.558 3.290 pro_close 1.000 2.903 2.903 fa_pair 0.490 -68.354 -33.493 hbond_sr_bb 0.585 -58.184 -34.038 hbond_lr_bb 1.170 -210.355 -246.115 hbond_bb_sc 1.170 -50.663 -59.276 hbond_sc 1.100 -34.211 -37.632 dslf_ss_dst 0.500 -14.846 -7.423 dslf_cs_ang 2.000 0.372 0.745 dslf_ss_dih 5.000 0.074 0.370 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.653 10.653 rama 0.200 -45.907 -9.181 omega 0.500 74.049 37.024 fa_dun 0.560 357.135 199.996 p_aa_pp 0.320 -163.803 -52.417 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1344.457 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2823.457 -2258.766 fa_rep 0.440 492.218 216.576 fa_sol 0.650 1581.719 1028.117 fa_intra_rep 0.004 824.544 3.298 pro_close 1.000 1.996 1.996 fa_pair 0.490 -69.896 -34.249 hbond_sr_bb 0.585 -60.468 -35.374 hbond_lr_bb 1.170 -210.982 -246.849 hbond_bb_sc 1.170 -52.275 -61.161 hbond_sc 1.100 -34.453 -37.899 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.401 0.802 dslf_ss_dih 5.000 0.059 0.297 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 14.008 14.008 rama 0.200 -34.873 -6.975 omega 0.500 60.634 30.317 fa_dun 0.560 335.928 188.120 p_aa_pp 0.320 -166.976 -53.432 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1319.827 core.optimization.LineMinimizer: Inaccurate G! step= 1.90735e-06 Deriv= -0.143539 Finite Diff= 0.172181 core.optimization.LineMinimizer: Inaccurate G! step= 1.90735e-06 Deriv= -0.0852664 Finite Diff= 0.0548478 core.optimization.LineMinimizer: Inaccurate G! step= 1.90735e-06 Deriv= -0.10111 Finite Diff= 0.033026 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2780.190 -2224.152 fa_rep 0.440 348.786 153.466 fa_sol 0.650 1558.420 1012.973 fa_intra_rep 0.004 826.487 3.306 pro_close 1.000 2.875 2.875 fa_pair 0.490 -69.093 -33.856 hbond_sr_bb 0.585 -58.081 -33.978 hbond_lr_bb 1.170 -210.333 -246.090 hbond_bb_sc 1.170 -50.803 -59.439 hbond_sc 1.100 -33.585 -36.943 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.368 0.736 dslf_ss_dih 5.000 0.075 0.374 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.538 10.538 rama 0.200 -44.163 -8.833 omega 0.500 73.893 36.947 fa_dun 0.560 353.234 197.811 p_aa_pp 0.320 -163.464 -52.308 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1345.227 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2825.019 -2260.015 fa_rep 0.440 496.199 218.328 fa_sol 0.650 1584.457 1029.897 fa_intra_rep 0.004 823.063 3.292 pro_close 1.000 1.908 1.908 fa_pair 0.490 -69.327 -33.970 hbond_sr_bb 0.585 -60.279 -35.263 hbond_lr_bb 1.170 -210.714 -246.535 hbond_bb_sc 1.170 -52.004 -60.845 hbond_sc 1.100 -39.066 -42.973 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.401 0.803 dslf_ss_dih 5.000 0.062 0.308 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 13.807 13.807 rama 0.200 -34.938 -6.988 omega 0.500 60.851 30.425 fa_dun 0.560 337.594 189.052 p_aa_pp 0.320 -168.087 -53.788 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1321.211 core.optimization.LineMinimizer: Inaccurate G! step= 9.53674e-07 Deriv= -0.107176 Finite Diff= 0.0441945 core.optimization.LineMinimizer: Inaccurate G! step= 1.19209e-07 Deriv= -0.090298 Finite Diff= 0.0929279 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2780.854 -2224.684 fa_rep 0.440 349.886 153.950 fa_sol 0.650 1559.876 1013.919 fa_intra_rep 0.004 824.728 3.299 pro_close 1.000 2.880 2.880 fa_pair 0.490 -68.238 -33.436 hbond_sr_bb 0.585 -58.185 -34.038 hbond_lr_bb 1.170 -210.046 -245.754 hbond_bb_sc 1.170 -50.235 -58.774 hbond_sc 1.100 -37.556 -41.312 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.369 0.737 dslf_ss_dih 5.000 0.078 0.389 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.365 10.365 rama 0.200 -44.356 -8.871 omega 0.500 74.104 37.052 fa_dun 0.560 354.245 198.377 p_aa_pp 0.320 -164.447 -52.623 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1347.177 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2825.028 -2260.023 fa_rep 0.440 495.116 217.851 fa_sol 0.650 1583.370 1029.191 fa_intra_rep 0.004 826.067 3.304 pro_close 1.000 1.982 1.982 fa_pair 0.490 -69.014 -33.817 hbond_sr_bb 0.585 -60.363 -35.312 hbond_lr_bb 1.170 -210.969 -246.834 hbond_bb_sc 1.170 -52.260 -61.144 hbond_sc 1.100 -38.753 -42.628 dslf_ss_dst 0.500 -14.851 -7.426 dslf_cs_ang 2.000 0.403 0.807 dslf_ss_dih 5.000 0.061 0.305 dslf_ca_dih 5.000 0.366 1.831 atom_pair_constraint 1.000 13.820 13.820 rama 0.200 -34.310 -6.862 omega 0.500 60.691 30.346 fa_dun 0.560 339.381 190.053 p_aa_pp 0.320 -167.884 -53.723 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1321.339 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2781.100 -2224.880 fa_rep 0.440 348.603 153.385 fa_sol 0.650 1558.829 1013.239 fa_intra_rep 0.004 827.056 3.308 pro_close 1.000 2.789 2.789 fa_pair 0.490 -68.143 -33.390 hbond_sr_bb 0.585 -57.793 -33.809 hbond_lr_bb 1.170 -210.244 -245.986 hbond_bb_sc 1.170 -50.482 -59.064 hbond_sc 1.100 -37.148 -40.862 dslf_ss_dst 0.500 -14.852 -7.426 dslf_cs_ang 2.000 0.371 0.743 dslf_ss_dih 5.000 0.075 0.375 dslf_ca_dih 5.000 0.367 1.833 atom_pair_constraint 1.000 10.488 10.488 rama 0.200 -38.914 -7.783 omega 0.500 74.035 37.018 fa_dun 0.560 355.907 199.308 p_aa_pp 0.320 -167.126 -53.480 ref 1.000 -63.060 -63.060 --------------------------------------------------- Total weighted score: -1347.254