core.init: Rosetta version exported from http://www.rosettacommons.org core.init: command: ddg_monomer.linuxgccrelease @ /home/ucbechz/Scratch/20150103_ddg_monomer_8398mutants/input/options/D1A.options core.init: 'RNG device' seed mode, using '/dev/urandom', seed=-1405084513 seed_offset=0 real_seed=-1405084513 core.init.random: RandomGenerator:init: Normal mode, seed=-1405084513 RG_type=mt19937 core.init: found database environment variable ROSETTA3_DB: /shared/ucl/apps/Rosetta/rosetta_2014.34.57213_bundle/main/database core.chemical.ResidueTypeSet: Finished initializing fa_standard residue type set. Created 737 residue types core.conformation.Conformation: Found disulfide between residues 23 88 core.conformation.Conformation: current variant for 23 CYS core.conformation.Conformation: current variant for 88 CYS core.conformation.Conformation: current variant for 23 CYD core.conformation.Conformation: current variant for 88 CYD core.conformation.Conformation: Found disulfide between residues 134 194 core.conformation.Conformation: current variant for 134 CYS core.conformation.Conformation: current variant for 194 CYS core.conformation.Conformation: current variant for 134 CYD core.conformation.Conformation: current variant for 194 CYD core.conformation.Conformation: Found disulfide between residues 236 310 core.conformation.Conformation: current variant for 236 CYS core.conformation.Conformation: current variant for 310 CYS core.conformation.Conformation: current variant for 236 CYD core.conformation.Conformation: current variant for 310 CYD core.conformation.Conformation: Found disulfide between residues 358 414 core.conformation.Conformation: current variant for 358 CYS core.conformation.Conformation: current variant for 414 CYS core.conformation.Conformation: current variant for 358 CYD core.conformation.Conformation: current variant for 414 CYD core.pack.task: Packer task: initialize from command line() apps.public.ddg.ddg_monomer: option score::fa_max_dis unspecified on the command ine. Setting fa_max_dis to 9.0 A. core.scoring.etable: Using alternate parameters: LJ_RADIUS_SOFT in Etable construction. core.scoring.etable: Starting energy table calculation core.scoring.etable: smooth_etable: changing atr/rep split to bottom of energy well core.scoring.etable: smooth_etable: spline smoothing lj etables (maxdis = 9) core.scoring.etable: smooth_etable: spline smoothing solvation etables (max_dis = 9) core.scoring.etable: Finished calculating energy tables. basic.io.database: Database file opened: scoring/score_functions/PairEPotential/pdb_pair_stats_fine basic.io.database: Database file opened: scoring/score_functions/hbonds/sp2_elec_params/HBPoly1D.csv basic.io.database: Database file opened: scoring/score_functions/hbonds/sp2_elec_params/HBFadeIntervals.csv basic.io.database: Database file opened: scoring/score_functions/hbonds/sp2_elec_params/HBEval.csv basic.io.database: Database file opened: scoring/score_functions/P_AA_pp/P_AA basic.io.database: Database file opened: scoring/score_functions/P_AA_pp/P_AA_n basic.io.database: Database file opened: scoring/score_functions/P_AA_pp/P_AA_pp core.scoring.etable: Starting energy table calculation core.scoring.etable: smooth_etable: changing atr/rep split to bottom of energy well core.scoring.etable: smooth_etable: spline smoothing lj etables (maxdis = 9) core.scoring.etable: smooth_etable: spline smoothing solvation etables (max_dis = 9) core.scoring.etable: Finished calculating energy tables. basic.io.database: Database file opened: scoring/score_functions/rama/Rama_smooth_dyn.dat_ss_6.4 core.scoring.constraints.ConstraintsIO: read constraints from /home/ucbechz/Scratch/20150103_ddg_monomer_8398mutants/input/input.cst core.scoring.constraints.ConstraintsIO: Read in 2879 constraints core.scoring.constraints.ConstraintsIO: read constraints from /home/ucbechz/Scratch/20150103_ddg_monomer_8398mutants/input/input.cst core.scoring.constraints.ConstraintsIO: Read in 2879 constraints basic.io.database: Database file opened: scoring/score_functions/disulfides/fa_SS_distance_score core.pack.dunbrack: Dunbrack 2010 library took 0.34 seconds to load from binary core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph core.pack.pack_rotamers: built 24969 rotamers at 442 positions. core.pack.pack_rotamers: IG: 157157560 bytes core.pack.pack_rotamers: packloop: 1 rescore-deltaE: 0.056 seq: - simannealerE: -1612.27 rescoreE: -1612.22 core.pack.pack_rotamers: packloop: 2 rescore-deltaE: 0.057 seq: - simannealerE: -1612.27 rescoreE: -1612.22 core.pack.pack_rotamers: packloop: 3 rescore-deltaE: 0.055 seq: - simannealerE: -1612.37 rescoreE: -1612.32 core.pack.pack_rotamers: packloop: 4 rescore-deltaE: 0.056 seq: - simannealerE: -1612.37 rescoreE: -1612.31 core.pack.pack_rotamers: packloop: 5 rescore-deltaE: 0.056 seq: - simannealerE: -1613.16 rescoreE: -1613.11 core.pack.pack_rotamers: packloop: 6 rescore-deltaE: 0.057 seq: - simannealerE: -1613.09 rescoreE: -1613.03 core.pack.pack_rotamers: packloop: 7 rescore-deltaE: 0.058 seq: - simannealerE: -1612.46 rescoreE: -1612.4 core.pack.pack_rotamers: packloop: 8 rescore-deltaE: 0.055 seq: - simannealerE: -1612.64 rescoreE: -1612.59 core.pack.pack_rotamers: packloop: 9 rescore-deltaE: 0.056 seq: - simannealerE: -1612.23 rescoreE: -1612.18 core.pack.pack_rotamers: packloop: 10 rescore-deltaE: 0.057 seq: - simannealerE: -1612.17 rescoreE: -1612.11 core.pack.pack_rotamers: packloop: 11 rescore-deltaE: 0.056 seq: - simannealerE: -1610.5 rescoreE: -1610.45 core.pack.pack_rotamers: packloop: 12 rescore-deltaE: 0.055 seq: - simannealerE: -1612.51 rescoreE: -1612.45 core.pack.pack_rotamers: packloop: 13 rescore-deltaE: 0.056 seq: - simannealerE: -1612.58 rescoreE: -1612.53 core.pack.pack_rotamers: packloop: 14 rescore-deltaE: 0.057 seq: - simannealerE: -1612.54 rescoreE: -1612.49 core.pack.pack_rotamers: packloop: 15 rescore-deltaE: 0.058 seq: - simannealerE: -1612.72 rescoreE: -1612.66 core.pack.pack_rotamers: packloop: 16 rescore-deltaE: 0.058 seq: - simannealerE: -1612.46 rescoreE: -1612.4 core.pack.pack_rotamers: packloop: 17 rescore-deltaE: 0.057 seq: - simannealerE: -1612.23 rescoreE: -1612.17 core.pack.pack_rotamers: packloop: 18 rescore-deltaE: 0.056 seq: - simannealerE: -1612.72 rescoreE: -1612.66 core.pack.pack_rotamers: packloop: 19 rescore-deltaE: 0.056 seq: - simannealerE: -1612.13 rescoreE: -1612.08 core.pack.pack_rotamers: packloop: 20 rescore-deltaE: 0.054 seq: - simannealerE: -1612.82 rescoreE: -1612.76 core.pack.pack_rotamers: packloop: 21 rescore-deltaE: 0.056 seq: - simannealerE: -1612.48 rescoreE: -1612.42 core.pack.pack_rotamers: packloop: 22 rescore-deltaE: 0.054 seq: - simannealerE: -1611.7 rescoreE: -1611.65 core.pack.pack_rotamers: packloop: 23 rescore-deltaE: 0.055 seq: - simannealerE: -1612.77 rescoreE: -1612.72 core.pack.pack_rotamers: packloop: 24 rescore-deltaE: 0.058 seq: - simannealerE: -1612.22 rescoreE: -1612.16 core.pack.pack_rotamers: packloop: 25 rescore-deltaE: 0.055 seq: - simannealerE: -1613.13 rescoreE: -1613.07 core.pack.pack_rotamers: packloop: 26 rescore-deltaE: 0.058 seq: - simannealerE: -1611.9 rescoreE: -1611.84 core.pack.pack_rotamers: packloop: 27 rescore-deltaE: 0.055 seq: - simannealerE: -1612.11 rescoreE: -1612.06 core.pack.pack_rotamers: packloop: 28 rescore-deltaE: 0.057 seq: - simannealerE: -1612.8 rescoreE: -1612.74 core.pack.pack_rotamers: packloop: 29 rescore-deltaE: 0.056 seq: - simannealerE: -1609.66 rescoreE: -1609.61 core.pack.pack_rotamers: packloop: 30 rescore-deltaE: 0.054 seq: - simannealerE: -1611.74 rescoreE: -1611.69 core.pack.pack_rotamers: packloop: 31 rescore-deltaE: 0.054 seq: - simannealerE: -1612.27 rescoreE: -1612.22 core.pack.pack_rotamers: packloop: 32 rescore-deltaE: 0.055 seq: - simannealerE: -1613.13 rescoreE: -1613.07 core.pack.pack_rotamers: packloop: 33 rescore-deltaE: 0.055 seq: - simannealerE: -1612.48 rescoreE: -1612.43 core.pack.pack_rotamers: packloop: 34 rescore-deltaE: 0.058 seq: - simannealerE: -1612.72 rescoreE: -1612.66 core.pack.pack_rotamers: packloop: 35 rescore-deltaE: 0.055 seq: - simannealerE: -1612.1 rescoreE: -1612.05 core.pack.pack_rotamers: packloop: 36 rescore-deltaE: 0.055 seq: - simannealerE: -1612.87 rescoreE: -1612.81 core.pack.pack_rotamers: packloop: 37 rescore-deltaE: 0.054 seq: - simannealerE: -1612.54 rescoreE: -1612.49 core.pack.pack_rotamers: packloop: 38 rescore-deltaE: 0.055 seq: - simannealerE: -1610.48 rescoreE: -1610.42 core.pack.pack_rotamers: packloop: 39 rescore-deltaE: 0.052 seq: - simannealerE: -1612.24 rescoreE: -1612.18 core.pack.pack_rotamers: packloop: 40 rescore-deltaE: 0.057 seq: - simannealerE: -1612.67 rescoreE: -1612.61 core.pack.pack_rotamers: packloop: 41 rescore-deltaE: 0.054 seq: - simannealerE: -1612.58 rescoreE: -1612.53 core.pack.pack_rotamers: packloop: 42 rescore-deltaE: 0.058 seq: - simannealerE: -1612.69 rescoreE: -1612.63 core.pack.pack_rotamers: packloop: 43 rescore-deltaE: 0.056 seq: - simannealerE: -1612.58 rescoreE: -1612.53 core.pack.pack_rotamers: packloop: 44 rescore-deltaE: 0.050 seq: - simannealerE: -1611.58 rescoreE: -1611.53 core.pack.pack_rotamers: packloop: 45 rescore-deltaE: 0.056 seq: - simannealerE: -1612.72 rescoreE: -1612.66 core.pack.pack_rotamers: packloop: 46 rescore-deltaE: 0.055 seq: - simannealerE: -1612.13 rescoreE: -1612.08 core.pack.pack_rotamers: packloop: 47 rescore-deltaE: 0.056 seq: - simannealerE: -1610.61 rescoreE: -1610.55 core.pack.pack_rotamers: packloop: 48 rescore-deltaE: 0.056 seq: - simannealerE: -1611.3 rescoreE: -1611.24 core.pack.pack_rotamers: packloop: 49 rescore-deltaE: 0.056 seq: - simannealerE: -1610.11 rescoreE: -1610.06 core.pack.pack_rotamers: packloop: 50 rescore-deltaE: 0.056 seq: - simannealerE: -1610.57 rescoreE: -1610.52 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2827.976 -2262.380 fa_rep 0.440 534.512 235.185 fa_sol 0.750 1549.135 1161.851 fa_intra_rep 0.004 824.152 3.297 fa_elec 0.700 -246.441 -172.509 pro_close 1.000 1.720 1.720 hbond_sr_bb 1.170 -34.142 -39.946 hbond_lr_bb 1.170 -144.130 -168.632 hbond_bb_sc 1.170 -45.006 -52.657 hbond_sc 1.100 -31.591 -34.750 dslf_fa13 1.000 -2.913 -2.913 atom_pair_constraint 1.000 8.093 8.093 rama 0.200 -101.667 -20.333 omega 0.500 63.647 31.823 fa_dun 0.560 549.912 307.950 p_aa_pp 0.320 -228.591 -73.149 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1052.180 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2783.210 -2226.568 fa_rep 0.440 363.561 159.967 fa_sol 0.750 1524.898 1143.674 fa_intra_rep 0.004 827.141 3.309 fa_elec 0.700 -240.650 -168.455 pro_close 1.000 2.588 2.588 hbond_sr_bb 1.170 -33.805 -39.551 hbond_lr_bb 1.170 -143.447 -167.833 hbond_bb_sc 1.170 -44.267 -51.793 hbond_sc 1.100 -32.068 -35.275 dslf_fa13 1.000 -2.742 -2.742 atom_pair_constraint 1.000 3.884 3.884 rama 0.200 -104.705 -20.941 omega 0.500 76.899 38.449 fa_dun 0.560 568.966 318.621 p_aa_pp 0.320 -224.945 -71.982 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1089.479 protocols.moves.ddGMover: 1 score before mutation: residue -1093.36 fa_atr: -2226.568 fa_rep: 159.967 fa_sol: 1143.674 fa_intra_rep: 3.309 fa_elec: -168.455 pro_close: 2.588 hbond_sr_bb: -39.551 hbond_lr_bb: -167.833 hbond_bb_sc: -51.793 hbond_sc: -35.275 dslf_fa13: -2.742 rama: -20.941 omega: 38.449 fa_dun: 318.621 p_aa_pp: -71.982 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2827.535 -2262.028 fa_rep 0.440 517.012 227.485 fa_sol 0.750 1548.758 1161.568 fa_intra_rep 0.004 823.527 3.294 fa_elec 0.700 -245.212 -171.649 pro_close 1.000 1.793 1.793 hbond_sr_bb 1.170 -34.138 -39.942 hbond_lr_bb 1.170 -144.009 -168.491 hbond_bb_sc 1.170 -45.035 -52.692 hbond_sc 1.100 -31.392 -34.532 dslf_fa13 1.000 -2.918 -2.918 atom_pair_constraint 1.000 7.720 7.720 rama 0.200 -102.417 -20.483 omega 0.500 64.312 32.156 fa_dun 0.560 550.533 308.298 p_aa_pp 0.320 -228.840 -73.229 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1058.476 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2783.299 -2226.639 fa_rep 0.440 364.011 160.165 fa_sol 0.750 1524.573 1143.430 fa_intra_rep 0.004 828.223 3.313 fa_elec 0.700 -238.408 -166.886 pro_close 1.000 2.610 2.610 hbond_sr_bb 1.170 -33.734 -39.469 hbond_lr_bb 1.170 -143.479 -167.871 hbond_bb_sc 1.170 -44.352 -51.892 hbond_sc 1.100 -30.918 -34.010 dslf_fa13 1.000 -2.738 -2.738 atom_pair_constraint 1.000 3.722 3.722 rama 0.200 -105.619 -21.124 omega 0.500 77.156 38.578 fa_dun 0.560 567.035 317.539 p_aa_pp 0.320 -224.503 -71.841 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1087.943 protocols.moves.ddGMover: 2 score before mutation: residue -1091.66 fa_atr: -2226.639 fa_rep: 160.165 fa_sol: 1143.430 fa_intra_rep: 3.313 fa_elec: -166.886 pro_close: 2.610 hbond_sr_bb: -39.469 hbond_lr_bb: -167.871 hbond_bb_sc: -51.892 hbond_sc: -34.010 dslf_fa13: -2.738 rama: -21.124 omega: 38.578 fa_dun: 317.539 p_aa_pp: -71.841 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2821.094 -2256.875 fa_rep 0.440 521.105 229.286 fa_sol 0.750 1541.835 1156.376 fa_intra_rep 0.004 827.679 3.311 fa_elec 0.700 -247.719 -173.403 pro_close 1.000 1.782 1.782 hbond_sr_bb 1.170 -34.221 -40.039 hbond_lr_bb 1.170 -144.030 -168.515 hbond_bb_sc 1.170 -45.083 -52.747 hbond_sc 1.100 -31.027 -34.130 dslf_fa13 1.000 -2.925 -2.925 atom_pair_constraint 1.000 7.886 7.886 rama 0.200 -101.696 -20.339 omega 0.500 63.851 31.926 fa_dun 0.560 550.066 308.037 p_aa_pp 0.320 -228.814 -73.221 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1058.420 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2777.653 -2222.122 fa_rep 0.440 365.316 160.739 fa_sol 0.750 1518.405 1138.804 fa_intra_rep 0.004 828.549 3.314 fa_elec 0.700 -238.943 -167.260 pro_close 1.000 2.604 2.604 hbond_sr_bb 1.170 -33.830 -39.581 hbond_lr_bb 1.170 -143.385 -167.760 hbond_bb_sc 1.170 -44.332 -51.869 hbond_sc 1.100 -30.829 -33.912 dslf_fa13 1.000 -2.744 -2.744 atom_pair_constraint 1.000 3.898 3.898 rama 0.200 -104.593 -20.919 omega 0.500 76.794 38.397 fa_dun 0.560 566.820 317.419 p_aa_pp 0.320 -224.476 -71.832 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1087.654 protocols.moves.ddGMover: 3 score before mutation: residue -1091.55 fa_atr: -2222.122 fa_rep: 160.739 fa_sol: 1138.804 fa_intra_rep: 3.314 fa_elec: -167.260 pro_close: 2.604 hbond_sr_bb: -39.581 hbond_lr_bb: -167.760 hbond_bb_sc: -51.869 hbond_sc: -33.912 dslf_fa13: -2.744 rama: -20.919 omega: 38.397 fa_dun: 317.419 p_aa_pp: -71.832 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2824.588 -2259.671 fa_rep 0.440 531.452 233.839 fa_sol 0.750 1544.911 1158.683 fa_intra_rep 0.004 829.382 3.318 fa_elec 0.700 -248.918 -174.242 pro_close 1.000 1.736 1.736 hbond_sr_bb 1.170 -34.237 -40.057 hbond_lr_bb 1.170 -144.152 -168.657 hbond_bb_sc 1.170 -44.927 -52.565 hbond_sc 1.100 -30.729 -33.802 dslf_fa13 1.000 -2.926 -2.926 atom_pair_constraint 1.000 8.123 8.123 rama 0.200 -101.837 -20.367 omega 0.500 63.365 31.683 fa_dun 0.560 550.655 308.367 p_aa_pp 0.320 -228.589 -73.148 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1054.519 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2781.102 -2224.882 fa_rep 0.440 366.967 161.466 fa_sol 0.750 1521.773 1141.330 fa_intra_rep 0.004 833.218 3.333 fa_elec 0.700 -240.975 -168.683 pro_close 1.000 2.649 2.649 hbond_sr_bb 1.170 -33.817 -39.566 hbond_lr_bb 1.170 -143.529 -167.928 hbond_bb_sc 1.170 -44.186 -51.698 hbond_sc 1.100 -31.374 -34.511 dslf_fa13 1.000 -2.784 -2.784 atom_pair_constraint 1.000 3.870 3.870 rama 0.200 -104.801 -20.960 omega 0.500 75.990 37.995 fa_dun 0.560 568.786 318.520 p_aa_pp 0.320 -225.008 -72.003 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1088.683 protocols.moves.ddGMover: 4 score before mutation: residue -1092.55 fa_atr: -2224.882 fa_rep: 161.466 fa_sol: 1141.330 fa_intra_rep: 3.333 fa_elec: -168.683 pro_close: 2.649 hbond_sr_bb: -39.566 hbond_lr_bb: -167.928 hbond_bb_sc: -51.698 hbond_sc: -34.511 dslf_fa13: -2.784 rama: -20.960 omega: 37.995 fa_dun: 318.520 p_aa_pp: -72.003 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2827.015 -2261.612 fa_rep 0.440 516.938 227.453 fa_sol 0.750 1548.563 1161.422 fa_intra_rep 0.004 824.413 3.298 fa_elec 0.700 -247.570 -173.299 pro_close 1.000 1.784 1.784 hbond_sr_bb 1.170 -34.193 -40.005 hbond_lr_bb 1.170 -144.044 -168.532 hbond_bb_sc 1.170 -45.025 -52.679 hbond_sc 1.100 -32.391 -35.630 dslf_fa13 1.000 -2.914 -2.914 atom_pair_constraint 1.000 7.584 7.584 rama 0.200 -101.864 -20.373 omega 0.500 64.611 32.306 fa_dun 0.560 549.874 307.929 p_aa_pp 0.320 -228.561 -73.139 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1061.238 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2783.513 -2226.810 fa_rep 0.440 363.332 159.866 fa_sol 0.750 1525.105 1143.828 fa_intra_rep 0.004 826.063 3.304 fa_elec 0.700 -240.652 -168.456 pro_close 1.000 2.610 2.610 hbond_sr_bb 1.170 -33.769 -39.510 hbond_lr_bb 1.170 -143.435 -167.819 hbond_bb_sc 1.170 -44.219 -51.736 hbond_sc 1.100 -33.055 -36.361 dslf_fa13 1.000 -2.741 -2.741 atom_pair_constraint 1.000 3.672 3.672 rama 0.200 -104.879 -20.976 omega 0.500 77.575 38.787 fa_dun 0.560 567.741 317.935 p_aa_pp 0.320 -224.572 -71.863 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1091.099 protocols.moves.ddGMover: 5 score before mutation: residue -1094.77 fa_atr: -2226.810 fa_rep: 159.866 fa_sol: 1143.828 fa_intra_rep: 3.304 fa_elec: -168.456 pro_close: 2.610 hbond_sr_bb: -39.510 hbond_lr_bb: -167.819 hbond_bb_sc: -51.736 hbond_sc: -36.361 dslf_fa13: -2.741 rama: -20.976 omega: 38.787 fa_dun: 317.935 p_aa_pp: -71.863 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2828.581 -2262.865 fa_rep 0.440 517.517 227.707 fa_sol 0.750 1550.568 1162.926 fa_intra_rep 0.004 828.018 3.312 fa_elec 0.700 -250.190 -175.133 pro_close 1.000 1.786 1.786 hbond_sr_bb 1.170 -34.187 -39.998 hbond_lr_bb 1.170 -144.017 -168.500 hbond_bb_sc 1.170 -45.070 -52.732 hbond_sc 1.100 -33.691 -37.060 dslf_fa13 1.000 -2.911 -2.911 atom_pair_constraint 1.000 7.738 7.738 rama 0.200 -101.780 -20.356 omega 0.500 64.318 32.159 fa_dun 0.560 550.966 308.541 p_aa_pp 0.320 -228.502 -73.121 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1063.338 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2785.037 -2228.029 fa_rep 0.440 363.878 160.106 fa_sol 0.750 1527.141 1145.355 fa_intra_rep 0.004 829.140 3.317 fa_elec 0.700 -243.102 -170.172 pro_close 1.000 2.610 2.610 hbond_sr_bb 1.170 -33.774 -39.515 hbond_lr_bb 1.170 -143.410 -167.790 hbond_bb_sc 1.170 -44.211 -51.727 hbond_sc 1.100 -33.505 -36.856 dslf_fa13 1.000 -2.741 -2.741 atom_pair_constraint 1.000 3.702 3.702 rama 0.200 -104.709 -20.942 omega 0.500 77.315 38.658 fa_dun 0.560 568.422 318.316 p_aa_pp 0.320 -224.633 -71.883 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1092.420 protocols.moves.ddGMover: 6 score before mutation: residue -1096.12 fa_atr: -2228.029 fa_rep: 160.106 fa_sol: 1145.355 fa_intra_rep: 3.317 fa_elec: -170.172 pro_close: 2.610 hbond_sr_bb: -39.515 hbond_lr_bb: -167.790 hbond_bb_sc: -51.727 hbond_sc: -36.856 dslf_fa13: -2.741 rama: -20.942 omega: 38.658 fa_dun: 318.316 p_aa_pp: -71.883 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2826.692 -2261.353 fa_rep 0.440 517.825 227.843 fa_sol 0.750 1549.680 1162.260 fa_intra_rep 0.004 824.853 3.299 fa_elec 0.700 -249.018 -174.313 pro_close 1.000 1.767 1.767 hbond_sr_bb 1.170 -34.194 -40.006 hbond_lr_bb 1.170 -144.029 -168.513 hbond_bb_sc 1.170 -44.892 -52.523 hbond_sc 1.100 -33.104 -36.415 dslf_fa13 1.000 -2.910 -2.910 atom_pair_constraint 1.000 7.608 7.608 rama 0.200 -102.633 -20.527 omega 0.500 64.367 32.184 fa_dun 0.560 548.049 306.907 p_aa_pp 0.320 -227.885 -72.923 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1062.445 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2783.177 -2226.542 fa_rep 0.440 363.691 160.024 fa_sol 0.750 1526.562 1144.922 fa_intra_rep 0.004 826.271 3.305 fa_elec 0.700 -242.177 -169.524 pro_close 1.000 2.591 2.591 hbond_sr_bb 1.170 -33.781 -39.524 hbond_lr_bb 1.170 -143.428 -167.811 hbond_bb_sc 1.170 -44.099 -51.596 hbond_sc 1.100 -32.880 -36.168 dslf_fa13 1.000 -2.738 -2.738 atom_pair_constraint 1.000 3.720 3.720 rama 0.200 -105.392 -21.078 omega 0.500 77.312 38.656 fa_dun 0.560 565.049 316.428 p_aa_pp 0.320 -223.872 -71.639 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1091.805 protocols.moves.ddGMover: 7 score before mutation: residue -1095.52 fa_atr: -2226.542 fa_rep: 160.024 fa_sol: 1144.922 fa_intra_rep: 3.305 fa_elec: -169.524 pro_close: 2.591 hbond_sr_bb: -39.524 hbond_lr_bb: -167.811 hbond_bb_sc: -51.596 hbond_sc: -36.168 dslf_fa13: -2.738 rama: -21.078 omega: 38.656 fa_dun: 316.428 p_aa_pp: -71.639 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2824.312 -2259.450 fa_rep 0.440 519.216 228.455 fa_sol 0.750 1543.817 1157.863 fa_intra_rep 0.004 826.116 3.304 fa_elec 0.700 -249.489 -174.642 pro_close 1.000 1.764 1.764 hbond_sr_bb 1.170 -34.221 -40.039 hbond_lr_bb 1.170 -144.062 -168.553 hbond_bb_sc 1.170 -45.086 -52.751 hbond_sc 1.100 -31.955 -35.151 dslf_fa13 1.000 -2.922 -2.922 atom_pair_constraint 1.000 7.692 7.692 rama 0.200 -102.081 -20.416 omega 0.500 65.212 32.606 fa_dun 0.560 553.586 310.008 p_aa_pp 0.320 -228.989 -73.276 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1060.338 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2781.137 -2224.910 fa_rep 0.440 370.736 163.124 fa_sol 0.750 1520.738 1140.553 fa_intra_rep 0.004 828.128 3.313 fa_elec 0.700 -241.945 -169.362 pro_close 1.000 2.504 2.504 hbond_sr_bb 1.170 -33.886 -39.647 hbond_lr_bb 1.170 -143.575 -167.983 hbond_bb_sc 1.170 -44.175 -51.684 hbond_sc 1.100 -31.804 -34.985 dslf_fa13 1.000 -2.783 -2.783 atom_pair_constraint 1.000 3.701 3.701 rama 0.200 -104.355 -20.871 omega 0.500 76.993 38.497 fa_dun 0.560 569.623 318.989 p_aa_pp 0.320 -226.072 -72.343 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1088.717 protocols.moves.ddGMover: 8 score before mutation: residue -1092.42 fa_atr: -2224.910 fa_rep: 163.124 fa_sol: 1140.553 fa_intra_rep: 3.313 fa_elec: -169.362 pro_close: 2.504 hbond_sr_bb: -39.647 hbond_lr_bb: -167.983 hbond_bb_sc: -51.684 hbond_sc: -34.985 dslf_fa13: -2.783 rama: -20.871 omega: 38.497 fa_dun: 318.989 p_aa_pp: -72.343 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2824.577 -2259.662 fa_rep 0.440 518.120 227.973 fa_sol 0.750 1544.992 1158.744 fa_intra_rep 0.004 823.621 3.294 fa_elec 0.700 -248.107 -173.675 pro_close 1.000 1.779 1.779 hbond_sr_bb 1.170 -34.214 -40.030 hbond_lr_bb 1.170 -144.061 -168.551 hbond_bb_sc 1.170 -44.948 -52.589 hbond_sc 1.100 -31.587 -34.746 dslf_fa13 1.000 -2.923 -2.923 atom_pair_constraint 1.000 7.913 7.913 rama 0.200 -101.898 -20.380 omega 0.500 64.102 32.051 fa_dun 0.560 551.814 309.016 p_aa_pp 0.320 -228.734 -73.195 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1059.811 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2781.248 -2224.998 fa_rep 0.440 363.807 160.075 fa_sol 0.750 1521.548 1141.161 fa_intra_rep 0.004 824.341 3.297 fa_elec 0.700 -239.158 -167.411 pro_close 1.000 2.604 2.604 hbond_sr_bb 1.170 -33.829 -39.580 hbond_lr_bb 1.170 -143.419 -167.800 hbond_bb_sc 1.170 -44.106 -51.604 hbond_sc 1.100 -31.444 -34.589 dslf_fa13 1.000 -2.745 -2.745 atom_pair_constraint 1.000 3.826 3.826 rama 0.200 -105.021 -21.004 omega 0.500 76.957 38.478 fa_dun 0.560 568.388 318.297 p_aa_pp 0.320 -224.424 -71.816 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1088.638 protocols.moves.ddGMover: 9 score before mutation: residue -1092.46 fa_atr: -2224.998 fa_rep: 160.075 fa_sol: 1141.161 fa_intra_rep: 3.297 fa_elec: -167.411 pro_close: 2.604 hbond_sr_bb: -39.580 hbond_lr_bb: -167.800 hbond_bb_sc: -51.604 hbond_sc: -34.589 dslf_fa13: -2.745 rama: -21.004 omega: 38.478 fa_dun: 318.297 p_aa_pp: -71.816 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2818.480 -2254.784 fa_rep 0.440 517.769 227.818 fa_sol 0.750 1538.659 1153.994 fa_intra_rep 0.004 830.050 3.320 fa_elec 0.700 -243.321 -170.325 pro_close 1.000 1.776 1.776 hbond_sr_bb 1.170 -34.179 -39.989 hbond_lr_bb 1.170 -144.025 -168.509 hbond_bb_sc 1.170 -44.236 -51.756 hbond_sc 1.100 -30.603 -33.663 dslf_fa13 1.000 -2.911 -2.911 atom_pair_constraint 1.000 8.116 8.116 rama 0.200 -102.508 -20.502 omega 0.500 64.131 32.065 fa_dun 0.560 549.311 307.614 p_aa_pp 0.320 -228.363 -73.076 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1055.641 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2774.980 -2219.984 fa_rep 0.440 362.066 159.309 fa_sol 0.750 1515.091 1136.319 fa_intra_rep 0.004 830.949 3.324 fa_elec 0.700 -234.262 -163.983 pro_close 1.000 2.600 2.600 hbond_sr_bb 1.170 -33.812 -39.561 hbond_lr_bb 1.170 -143.365 -167.737 hbond_bb_sc 1.170 -43.207 -50.552 hbond_sc 1.100 -30.496 -33.546 dslf_fa13 1.000 -2.732 -2.732 atom_pair_constraint 1.000 4.050 4.050 rama 0.200 -105.271 -21.054 omega 0.500 76.661 38.330 fa_dun 0.560 564.938 316.365 p_aa_pp 0.320 -224.004 -71.681 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1085.363 protocols.moves.ddGMover: 10 score before mutation: residue -1089.41 fa_atr: -2219.984 fa_rep: 159.309 fa_sol: 1136.319 fa_intra_rep: 3.324 fa_elec: -163.983 pro_close: 2.600 hbond_sr_bb: -39.561 hbond_lr_bb: -167.737 hbond_bb_sc: -50.552 hbond_sc: -33.546 dslf_fa13: -2.732 rama: -21.054 omega: 38.330 fa_dun: 316.365 p_aa_pp: -71.681 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2822.643 -2258.115 fa_rep 0.440 530.776 233.542 fa_sol 0.750 1543.281 1157.461 fa_intra_rep 0.004 821.183 3.285 fa_elec 0.700 -245.094 -171.566 pro_close 1.000 1.694 1.694 hbond_sr_bb 1.170 -34.206 -40.021 hbond_lr_bb 1.170 -143.908 -168.372 hbond_bb_sc 1.170 -45.090 -52.755 hbond_sc 1.100 -30.971 -34.068 dslf_fa13 1.000 -3.028 -3.028 atom_pair_constraint 1.000 8.499 8.499 rama 0.200 -102.221 -20.444 omega 0.500 64.821 32.411 fa_dun 0.560 549.591 307.771 p_aa_pp 0.320 -228.871 -73.239 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1051.776 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2778.170 -2222.536 fa_rep 0.440 372.737 164.004 fa_sol 0.750 1519.480 1139.610 fa_intra_rep 0.004 823.883 3.296 fa_elec 0.700 -237.566 -166.296 pro_close 1.000 2.493 2.493 hbond_sr_bb 1.170 -33.831 -39.582 hbond_lr_bb 1.170 -143.486 -167.879 hbond_bb_sc 1.170 -44.152 -51.658 hbond_sc 1.100 -30.687 -33.755 dslf_fa13 1.000 -2.979 -2.979 atom_pair_constraint 1.000 5.275 5.275 rama 0.200 -105.195 -21.039 omega 0.500 77.578 38.789 fa_dun 0.560 566.486 317.232 p_aa_pp 0.320 -225.024 -72.008 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1081.862 protocols.moves.ddGMover: 11 score before mutation: residue -1087.14 fa_atr: -2222.536 fa_rep: 164.004 fa_sol: 1139.610 fa_intra_rep: 3.296 fa_elec: -166.296 pro_close: 2.493 hbond_sr_bb: -39.582 hbond_lr_bb: -167.879 hbond_bb_sc: -51.658 hbond_sc: -33.755 dslf_fa13: -2.979 rama: -21.039 omega: 38.789 fa_dun: 317.232 p_aa_pp: -72.008 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2822.629 -2258.103 fa_rep 0.440 531.941 234.054 fa_sol 0.750 1542.559 1156.920 fa_intra_rep 0.004 826.516 3.306 fa_elec 0.700 -243.302 -170.311 pro_close 1.000 1.707 1.707 hbond_sr_bb 1.170 -34.258 -40.082 hbond_lr_bb 1.170 -144.246 -168.768 hbond_bb_sc 1.170 -44.036 -51.522 hbond_sc 1.100 -32.123 -35.336 dslf_fa13 1.000 -2.920 -2.920 atom_pair_constraint 1.000 8.143 8.143 rama 0.200 -100.933 -20.187 omega 0.500 64.225 32.113 fa_dun 0.560 548.925 307.398 p_aa_pp 0.320 -228.700 -73.184 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1051.602 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2779.134 -2223.307 fa_rep 0.440 361.906 159.239 fa_sol 0.750 1519.193 1139.395 fa_intra_rep 0.004 827.937 3.312 fa_elec 0.700 -235.566 -164.896 pro_close 1.000 2.587 2.587 hbond_sr_bb 1.170 -33.786 -39.530 hbond_lr_bb 1.170 -143.422 -167.803 hbond_bb_sc 1.170 -43.162 -50.500 hbond_sc 1.100 -32.682 -35.950 dslf_fa13 1.000 -2.736 -2.736 atom_pair_constraint 1.000 3.839 3.839 rama 0.200 -104.841 -20.968 omega 0.500 77.287 38.643 fa_dun 0.560 567.187 317.625 p_aa_pp 0.320 -224.454 -71.825 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1087.708 protocols.moves.ddGMover: 12 score before mutation: residue -1091.55 fa_atr: -2223.307 fa_rep: 159.239 fa_sol: 1139.395 fa_intra_rep: 3.312 fa_elec: -164.896 pro_close: 2.587 hbond_sr_bb: -39.530 hbond_lr_bb: -167.803 hbond_bb_sc: -50.500 hbond_sc: -35.950 dslf_fa13: -2.736 rama: -20.968 omega: 38.643 fa_dun: 317.625 p_aa_pp: -71.825 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2823.205 -2258.564 fa_rep 0.440 520.803 229.153 fa_sol 0.750 1542.632 1156.974 fa_intra_rep 0.004 825.959 3.304 fa_elec 0.700 -244.099 -170.869 pro_close 1.000 1.792 1.792 hbond_sr_bb 1.170 -34.220 -40.037 hbond_lr_bb 1.170 -144.102 -168.599 hbond_bb_sc 1.170 -44.166 -51.674 hbond_sc 1.100 -30.975 -34.072 dslf_fa13 1.000 -2.927 -2.927 atom_pair_constraint 1.000 7.934 7.934 rama 0.200 -102.016 -20.403 omega 0.500 64.073 32.036 fa_dun 0.560 551.572 308.880 p_aa_pp 0.320 -228.721 -73.191 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1055.094 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2779.328 -2223.463 fa_rep 0.440 364.385 160.329 fa_sol 0.750 1518.761 1139.071 fa_intra_rep 0.004 827.126 3.309 fa_elec 0.700 -235.316 -164.721 pro_close 1.000 2.610 2.610 hbond_sr_bb 1.170 -33.839 -39.592 hbond_lr_bb 1.170 -143.504 -167.900 hbond_bb_sc 1.170 -43.328 -50.694 hbond_sc 1.100 -30.542 -33.596 dslf_fa13 1.000 -2.741 -2.741 atom_pair_constraint 1.000 3.943 3.943 rama 0.200 -104.755 -20.951 omega 0.500 77.112 38.556 fa_dun 0.560 567.787 317.961 p_aa_pp 0.320 -224.587 -71.868 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1084.576 protocols.moves.ddGMover: 13 score before mutation: residue -1088.52 fa_atr: -2223.463 fa_rep: 160.329 fa_sol: 1139.071 fa_intra_rep: 3.309 fa_elec: -164.721 pro_close: 2.610 hbond_sr_bb: -39.592 hbond_lr_bb: -167.900 hbond_bb_sc: -50.694 hbond_sc: -33.596 dslf_fa13: -2.741 rama: -20.951 omega: 38.556 fa_dun: 317.961 p_aa_pp: -71.868 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2826.813 -2261.450 fa_rep 0.440 519.182 228.440 fa_sol 0.750 1550.020 1162.515 fa_intra_rep 0.004 827.475 3.310 fa_elec 0.700 -248.458 -173.921 pro_close 1.000 1.779 1.779 hbond_sr_bb 1.170 -34.145 -39.950 hbond_lr_bb 1.170 -144.106 -168.604 hbond_bb_sc 1.170 -44.958 -52.601 hbond_sc 1.100 -34.083 -37.492 dslf_fa13 1.000 -2.908 -2.908 atom_pair_constraint 1.000 7.739 7.739 rama 0.200 -102.196 -20.439 omega 0.500 64.020 32.010 fa_dun 0.560 548.237 307.013 p_aa_pp 0.320 -227.940 -72.941 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1062.331 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2783.345 -2226.676 fa_rep 0.440 366.998 161.479 fa_sol 0.750 1526.953 1145.215 fa_intra_rep 0.004 828.574 3.314 fa_elec 0.700 -240.999 -168.699 pro_close 1.000 2.660 2.660 hbond_sr_bb 1.170 -33.735 -39.470 hbond_lr_bb 1.170 -143.613 -168.027 hbond_bb_sc 1.170 -44.024 -51.508 hbond_sc 1.100 -33.684 -37.053 dslf_fa13 1.000 -2.769 -2.769 atom_pair_constraint 1.000 3.653 3.653 rama 0.200 -105.094 -21.019 omega 0.500 76.321 38.160 fa_dun 0.560 565.094 316.453 p_aa_pp 0.320 -224.263 -71.764 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1090.882 protocols.moves.ddGMover: 14 score before mutation: residue -1094.53 fa_atr: -2226.676 fa_rep: 161.479 fa_sol: 1145.215 fa_intra_rep: 3.314 fa_elec: -168.699 pro_close: 2.660 hbond_sr_bb: -39.470 hbond_lr_bb: -168.027 hbond_bb_sc: -51.508 hbond_sc: -37.053 dslf_fa13: -2.769 rama: -21.019 omega: 38.160 fa_dun: 316.453 p_aa_pp: -71.764 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2827.154 -2261.723 fa_rep 0.440 516.625 227.315 fa_sol 0.750 1548.669 1161.501 fa_intra_rep 0.004 823.769 3.295 fa_elec 0.700 -247.860 -173.502 pro_close 1.000 1.762 1.762 hbond_sr_bb 1.170 -34.169 -39.978 hbond_lr_bb 1.170 -144.054 -168.544 hbond_bb_sc 1.170 -45.055 -52.714 hbond_sc 1.100 -33.123 -36.435 dslf_fa13 1.000 -2.916 -2.916 atom_pair_constraint 1.000 7.680 7.680 rama 0.200 -101.758 -20.352 omega 0.500 64.350 32.175 fa_dun 0.560 550.238 308.133 p_aa_pp 0.320 -228.489 -73.116 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1062.248 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2783.830 -2227.064 fa_rep 0.440 363.497 159.938 fa_sol 0.750 1525.491 1144.118 fa_intra_rep 0.004 824.923 3.300 fa_elec 0.700 -240.770 -168.539 pro_close 1.000 2.589 2.589 hbond_sr_bb 1.170 -33.756 -39.494 hbond_lr_bb 1.170 -143.431 -167.814 hbond_bb_sc 1.170 -44.212 -51.728 hbond_sc 1.100 -32.883 -36.171 dslf_fa13 1.000 -2.738 -2.738 atom_pair_constraint 1.000 3.725 3.725 rama 0.200 -104.916 -20.983 omega 0.500 77.315 38.658 fa_dun 0.560 567.279 317.676 p_aa_pp 0.320 -224.611 -71.875 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1091.233 protocols.moves.ddGMover: 15 score before mutation: residue -1094.96 fa_atr: -2227.064 fa_rep: 159.938 fa_sol: 1144.118 fa_intra_rep: 3.300 fa_elec: -168.539 pro_close: 2.589 hbond_sr_bb: -39.494 hbond_lr_bb: -167.814 hbond_bb_sc: -51.728 hbond_sc: -36.171 dslf_fa13: -2.738 rama: -20.983 omega: 38.658 fa_dun: 317.676 p_aa_pp: -71.875 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2826.354 -2261.083 fa_rep 0.440 546.865 240.621 fa_sol 0.750 1548.144 1161.108 fa_intra_rep 0.004 828.994 3.316 fa_elec 0.700 -249.903 -174.932 pro_close 1.000 1.690 1.690 hbond_sr_bb 1.170 -34.239 -40.059 hbond_lr_bb 1.170 -144.269 -168.795 hbond_bb_sc 1.170 -44.870 -52.498 hbond_sc 1.100 -33.263 -36.589 dslf_fa13 1.000 -2.927 -2.927 atom_pair_constraint 1.000 8.212 8.212 rama 0.200 -100.972 -20.194 omega 0.500 63.255 31.628 fa_dun 0.560 547.613 306.663 p_aa_pp 0.320 -227.938 -72.940 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1051.610 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2781.776 -2225.421 fa_rep 0.440 365.552 160.843 fa_sol 0.750 1523.946 1142.960 fa_intra_rep 0.004 830.690 3.323 fa_elec 0.700 -241.207 -168.845 pro_close 1.000 2.591 2.591 hbond_sr_bb 1.170 -33.780 -39.523 hbond_lr_bb 1.170 -143.450 -167.837 hbond_bb_sc 1.170 -44.141 -51.645 hbond_sc 1.100 -32.991 -36.290 dslf_fa13 1.000 -2.751 -2.751 atom_pair_constraint 1.000 3.795 3.795 rama 0.200 -104.696 -20.939 omega 0.500 77.116 38.558 fa_dun 0.560 567.352 317.717 p_aa_pp 0.320 -224.319 -71.782 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1090.077 protocols.moves.ddGMover: 16 score before mutation: residue -1093.87 fa_atr: -2225.421 fa_rep: 160.843 fa_sol: 1142.960 fa_intra_rep: 3.323 fa_elec: -168.845 pro_close: 2.591 hbond_sr_bb: -39.523 hbond_lr_bb: -167.837 hbond_bb_sc: -51.645 hbond_sc: -36.290 dslf_fa13: -2.751 rama: -20.939 omega: 38.558 fa_dun: 317.717 p_aa_pp: -71.782 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2829.086 -2263.269 fa_rep 0.440 529.950 233.178 fa_sol 0.750 1550.811 1163.109 fa_intra_rep 0.004 827.375 3.309 fa_elec 0.700 -248.475 -173.932 pro_close 1.000 1.742 1.742 hbond_sr_bb 1.170 -34.170 -39.979 hbond_lr_bb 1.170 -144.161 -168.668 hbond_bb_sc 1.170 -45.100 -52.767 hbond_sc 1.100 -32.098 -35.308 dslf_fa13 1.000 -2.920 -2.920 atom_pair_constraint 1.000 8.107 8.107 rama 0.200 -102.197 -20.439 omega 0.500 63.550 31.775 fa_dun 0.560 551.070 308.599 p_aa_pp 0.320 -228.505 -73.122 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1055.416 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2784.844 -2227.876 fa_rep 0.440 364.134 160.219 fa_sol 0.750 1526.681 1145.011 fa_intra_rep 0.004 826.847 3.307 fa_elec 0.700 -239.445 -167.612 pro_close 1.000 2.610 2.610 hbond_sr_bb 1.170 -33.775 -39.517 hbond_lr_bb 1.170 -143.461 -167.849 hbond_bb_sc 1.170 -44.411 -51.960 hbond_sc 1.100 -31.539 -34.693 dslf_fa13 1.000 -2.752 -2.752 atom_pair_constraint 1.000 3.788 3.788 rama 0.200 -104.972 -20.994 omega 0.500 76.762 38.381 fa_dun 0.560 567.960 318.058 p_aa_pp 0.320 -224.660 -71.891 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1088.601 protocols.moves.ddGMover: 17 score before mutation: residue -1092.39 fa_atr: -2227.876 fa_rep: 160.219 fa_sol: 1145.011 fa_intra_rep: 3.307 fa_elec: -167.612 pro_close: 2.610 hbond_sr_bb: -39.517 hbond_lr_bb: -167.849 hbond_bb_sc: -51.960 hbond_sc: -34.693 dslf_fa13: -2.752 rama: -20.994 omega: 38.381 fa_dun: 318.058 p_aa_pp: -71.891 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2827.332 -2261.866 fa_rep 0.440 516.654 227.328 fa_sol 0.750 1548.840 1161.630 fa_intra_rep 0.004 825.586 3.302 fa_elec 0.700 -248.948 -174.264 pro_close 1.000 1.758 1.758 hbond_sr_bb 1.170 -34.201 -40.015 hbond_lr_bb 1.170 -144.082 -168.576 hbond_bb_sc 1.170 -45.034 -52.690 hbond_sc 1.100 -33.191 -36.511 dslf_fa13 1.000 -2.925 -2.925 atom_pair_constraint 1.000 7.712 7.712 rama 0.200 -101.899 -20.380 omega 0.500 64.416 32.208 fa_dun 0.560 550.498 308.279 p_aa_pp 0.320 -228.508 -73.123 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1062.962 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2783.980 -2227.184 fa_rep 0.440 363.719 160.036 fa_sol 0.750 1525.616 1144.212 fa_intra_rep 0.004 826.923 3.308 fa_elec 0.700 -241.612 -169.129 pro_close 1.000 2.590 2.590 hbond_sr_bb 1.170 -33.811 -39.559 hbond_lr_bb 1.170 -143.453 -167.840 hbond_bb_sc 1.170 -44.291 -51.820 hbond_sc 1.100 -32.902 -36.193 dslf_fa13 1.000 -2.747 -2.747 atom_pair_constraint 1.000 3.709 3.709 rama 0.200 -104.877 -20.975 omega 0.500 77.164 38.582 fa_dun 0.560 567.391 317.739 p_aa_pp 0.320 -224.571 -71.863 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1091.964 protocols.moves.ddGMover: 18 score before mutation: residue -1095.67 fa_atr: -2227.184 fa_rep: 160.036 fa_sol: 1144.212 fa_intra_rep: 3.308 fa_elec: -169.129 pro_close: 2.590 hbond_sr_bb: -39.559 hbond_lr_bb: -167.840 hbond_bb_sc: -51.820 hbond_sc: -36.193 dslf_fa13: -2.747 rama: -20.975 omega: 38.582 fa_dun: 317.739 p_aa_pp: -71.863 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2824.610 -2259.688 fa_rep 0.440 521.695 229.546 fa_sol 0.750 1544.502 1158.376 fa_intra_rep 0.004 825.820 3.303 fa_elec 0.700 -244.987 -171.491 pro_close 1.000 1.816 1.816 hbond_sr_bb 1.170 -34.248 -40.071 hbond_lr_bb 1.170 -144.071 -168.563 hbond_bb_sc 1.170 -44.161 -51.668 hbond_sc 1.100 -31.441 -34.585 dslf_fa13 1.000 -2.921 -2.921 atom_pair_constraint 1.000 8.048 8.048 rama 0.200 -101.918 -20.384 omega 0.500 63.590 31.795 fa_dun 0.560 551.646 308.922 p_aa_pp 0.320 -228.555 -73.138 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1055.532 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2780.965 -2224.772 fa_rep 0.440 364.601 160.424 fa_sol 0.750 1520.872 1140.654 fa_intra_rep 0.004 827.140 3.309 fa_elec 0.700 -236.056 -165.239 pro_close 1.000 2.632 2.632 hbond_sr_bb 1.170 -33.845 -39.598 hbond_lr_bb 1.170 -143.430 -167.813 hbond_bb_sc 1.170 -43.340 -50.708 hbond_sc 1.100 -30.932 -34.025 dslf_fa13 1.000 -2.743 -2.743 atom_pair_constraint 1.000 3.974 3.974 rama 0.200 -104.661 -20.932 omega 0.500 76.587 38.293 fa_dun 0.560 568.376 318.291 p_aa_pp 0.320 -224.494 -71.838 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1084.923 protocols.moves.ddGMover: 19 score before mutation: residue -1088.9 fa_atr: -2224.772 fa_rep: 160.424 fa_sol: 1140.654 fa_intra_rep: 3.309 fa_elec: -165.239 pro_close: 2.632 hbond_sr_bb: -39.598 hbond_lr_bb: -167.813 hbond_bb_sc: -50.708 hbond_sc: -34.025 dslf_fa13: -2.743 rama: -20.932 omega: 38.293 fa_dun: 318.291 p_aa_pp: -71.838 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2823.332 -2258.666 fa_rep 0.440 518.021 227.929 fa_sol 0.750 1543.307 1157.480 fa_intra_rep 0.004 826.063 3.304 fa_elec 0.700 -246.982 -172.887 pro_close 1.000 1.763 1.763 hbond_sr_bb 1.170 -34.242 -40.063 hbond_lr_bb 1.170 -144.042 -168.529 hbond_bb_sc 1.170 -45.118 -52.788 hbond_sc 1.100 -31.072 -34.180 dslf_fa13 1.000 -2.918 -2.918 atom_pair_constraint 1.000 7.906 7.906 rama 0.200 -101.300 -20.260 omega 0.500 64.172 32.086 fa_dun 0.560 551.267 308.710 p_aa_pp 0.320 -228.958 -73.267 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1059.209 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2779.721 -2223.776 fa_rep 0.440 363.573 159.972 fa_sol 0.750 1519.704 1139.778 fa_intra_rep 0.004 826.680 3.307 fa_elec 0.700 -238.582 -167.007 pro_close 1.000 2.586 2.586 hbond_sr_bb 1.170 -33.831 -39.582 hbond_lr_bb 1.170 -143.448 -167.834 hbond_bb_sc 1.170 -44.319 -51.853 hbond_sc 1.100 -30.889 -33.978 dslf_fa13 1.000 -2.741 -2.741 atom_pair_constraint 1.000 3.923 3.923 rama 0.200 -104.461 -20.892 omega 0.500 77.185 38.592 fa_dun 0.560 567.582 317.846 p_aa_pp 0.320 -224.926 -71.976 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1088.465 protocols.moves.ddGMover: 20 score before mutation: residue -1092.39 fa_atr: -2223.776 fa_rep: 159.972 fa_sol: 1139.778 fa_intra_rep: 3.307 fa_elec: -167.007 pro_close: 2.586 hbond_sr_bb: -39.582 hbond_lr_bb: -167.834 hbond_bb_sc: -51.853 hbond_sc: -33.978 dslf_fa13: -2.741 rama: -20.892 omega: 38.592 fa_dun: 317.846 p_aa_pp: -71.976 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2827.886 -2262.309 fa_rep 0.440 526.443 231.635 fa_sol 0.750 1550.743 1163.057 fa_intra_rep 0.004 824.004 3.296 fa_elec 0.700 -251.992 -176.395 pro_close 1.000 1.737 1.737 hbond_sr_bb 1.170 -34.196 -40.010 hbond_lr_bb 1.170 -144.119 -168.619 hbond_bb_sc 1.170 -44.926 -52.563 hbond_sc 1.100 -34.421 -37.863 dslf_fa13 1.000 -2.938 -2.938 atom_pair_constraint 1.000 7.804 7.804 rama 0.200 -101.864 -20.373 omega 0.500 64.125 32.062 fa_dun 0.560 551.044 308.585 p_aa_pp 0.320 -227.993 -72.958 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1060.680 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2784.694 -2227.755 fa_rep 0.440 364.467 160.365 fa_sol 0.750 1527.624 1145.718 fa_intra_rep 0.004 826.379 3.306 fa_elec 0.700 -244.051 -170.836 pro_close 1.000 2.585 2.585 hbond_sr_bb 1.170 -33.780 -39.523 hbond_lr_bb 1.170 -143.333 -167.700 hbond_bb_sc 1.170 -44.259 -51.782 hbond_sc 1.100 -34.056 -37.462 dslf_fa13 1.000 -2.741 -2.741 atom_pair_constraint 1.000 3.588 3.588 rama 0.200 -104.777 -20.955 omega 0.500 77.615 38.808 fa_dun 0.560 568.313 318.255 p_aa_pp 0.320 -224.435 -71.819 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1092.779 protocols.moves.ddGMover: 21 score before mutation: residue -1096.37 fa_atr: -2227.755 fa_rep: 160.365 fa_sol: 1145.718 fa_intra_rep: 3.306 fa_elec: -170.836 pro_close: 2.585 hbond_sr_bb: -39.523 hbond_lr_bb: -167.700 hbond_bb_sc: -51.782 hbond_sc: -37.462 dslf_fa13: -2.741 rama: -20.955 omega: 38.808 fa_dun: 318.255 p_aa_pp: -71.819 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2827.421 -2261.937 fa_rep 0.440 534.748 235.289 fa_sol 0.750 1548.894 1161.670 fa_intra_rep 0.004 825.781 3.303 fa_elec 0.700 -245.655 -171.959 pro_close 1.000 1.753 1.753 hbond_sr_bb 1.170 -34.085 -39.879 hbond_lr_bb 1.170 -144.235 -168.755 hbond_bb_sc 1.170 -44.915 -52.550 hbond_sc 1.100 -30.827 -33.909 dslf_fa13 1.000 -2.908 -2.908 atom_pair_constraint 1.000 8.144 8.144 rama 0.200 -101.883 -20.377 omega 0.500 63.404 31.702 fa_dun 0.560 548.607 307.220 p_aa_pp 0.320 -228.827 -73.225 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1051.246 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2782.501 -2226.001 fa_rep 0.440 363.812 160.077 fa_sol 0.750 1524.553 1143.415 fa_intra_rep 0.004 826.481 3.306 fa_elec 0.700 -240.169 -168.119 pro_close 1.000 2.615 2.615 hbond_sr_bb 1.170 -33.724 -39.458 hbond_lr_bb 1.170 -143.516 -167.913 hbond_bb_sc 1.170 -44.388 -51.934 hbond_sc 1.100 -32.131 -35.344 dslf_fa13 1.000 -2.741 -2.741 atom_pair_constraint 1.000 3.904 3.904 rama 0.200 -104.890 -20.978 omega 0.500 76.872 38.436 fa_dun 0.560 568.378 318.292 p_aa_pp 0.320 -225.124 -72.040 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1089.311 protocols.moves.ddGMover: 22 score before mutation: residue -1093.22 fa_atr: -2226.001 fa_rep: 160.077 fa_sol: 1143.415 fa_intra_rep: 3.306 fa_elec: -168.119 pro_close: 2.615 hbond_sr_bb: -39.458 hbond_lr_bb: -167.913 hbond_bb_sc: -51.934 hbond_sc: -35.344 dslf_fa13: -2.741 rama: -20.978 omega: 38.436 fa_dun: 318.292 p_aa_pp: -72.040 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2824.895 -2259.916 fa_rep 0.440 519.747 228.689 fa_sol 0.750 1545.346 1159.010 fa_intra_rep 0.004 827.009 3.308 fa_elec 0.700 -248.163 -173.714 pro_close 1.000 1.780 1.780 hbond_sr_bb 1.170 -34.254 -40.077 hbond_lr_bb 1.170 -144.066 -168.558 hbond_bb_sc 1.170 -45.135 -52.808 hbond_sc 1.100 -31.653 -34.819 dslf_fa13 1.000 -2.912 -2.912 atom_pair_constraint 1.000 7.960 7.960 rama 0.200 -101.572 -20.314 omega 0.500 64.067 32.034 fa_dun 0.560 551.923 309.077 p_aa_pp 0.320 -228.830 -73.226 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1059.316 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2781.265 -2225.012 fa_rep 0.440 363.853 160.095 fa_sol 0.750 1521.720 1141.290 fa_intra_rep 0.004 827.464 3.310 fa_elec 0.700 -239.405 -167.583 pro_close 1.000 2.603 2.603 hbond_sr_bb 1.170 -33.856 -39.612 hbond_lr_bb 1.170 -143.435 -167.819 hbond_bb_sc 1.170 -44.403 -51.951 hbond_sc 1.100 -31.515 -34.666 dslf_fa13 1.000 -2.752 -2.752 atom_pair_constraint 1.000 3.884 3.884 rama 0.200 -104.501 -20.900 omega 0.500 76.977 38.488 fa_dun 0.560 568.646 318.442 p_aa_pp 0.320 -224.901 -71.968 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1088.981 protocols.moves.ddGMover: 23 score before mutation: residue -1092.87 fa_atr: -2225.012 fa_rep: 160.095 fa_sol: 1141.290 fa_intra_rep: 3.310 fa_elec: -167.583 pro_close: 2.603 hbond_sr_bb: -39.612 hbond_lr_bb: -167.819 hbond_bb_sc: -51.951 hbond_sc: -34.666 dslf_fa13: -2.752 rama: -20.900 omega: 38.488 fa_dun: 318.442 p_aa_pp: -71.968 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2825.530 -2260.424 fa_rep 0.440 522.002 229.681 fa_sol 0.750 1545.027 1158.770 fa_intra_rep 0.004 827.126 3.309 fa_elec 0.700 -248.475 -173.932 pro_close 1.000 1.822 1.822 hbond_sr_bb 1.170 -34.232 -40.052 hbond_lr_bb 1.170 -144.128 -168.630 hbond_bb_sc 1.170 -44.138 -51.641 hbond_sc 1.100 -32.311 -35.542 dslf_fa13 1.000 -2.925 -2.925 atom_pair_constraint 1.000 7.819 7.819 rama 0.200 -102.112 -20.422 omega 0.500 64.591 32.295 fa_dun 0.560 553.848 310.155 p_aa_pp 0.320 -228.380 -73.082 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1057.629 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2781.981 -2225.585 fa_rep 0.440 365.198 160.687 fa_sol 0.750 1521.493 1141.119 fa_intra_rep 0.004 829.788 3.319 fa_elec 0.700 -239.646 -167.752 pro_close 1.000 2.635 2.635 hbond_sr_bb 1.170 -33.831 -39.582 hbond_lr_bb 1.170 -143.480 -167.872 hbond_bb_sc 1.170 -43.433 -50.816 hbond_sc 1.100 -31.976 -35.174 dslf_fa13 1.000 -2.756 -2.756 atom_pair_constraint 1.000 3.747 3.747 rama 0.200 -104.914 -20.983 omega 0.500 77.366 38.683 fa_dun 0.560 570.482 319.470 p_aa_pp 0.320 -224.246 -71.759 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1087.449 protocols.moves.ddGMover: 24 score before mutation: residue -1091.2 fa_atr: -2225.585 fa_rep: 160.687 fa_sol: 1141.119 fa_intra_rep: 3.319 fa_elec: -167.752 pro_close: 2.635 hbond_sr_bb: -39.582 hbond_lr_bb: -167.872 hbond_bb_sc: -50.816 hbond_sc: -35.174 dslf_fa13: -2.756 rama: -20.983 omega: 38.683 fa_dun: 319.470 p_aa_pp: -71.759 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2827.241 -2261.793 fa_rep 0.440 516.714 227.354 fa_sol 0.750 1548.686 1161.515 fa_intra_rep 0.004 826.452 3.306 fa_elec 0.700 -248.576 -174.003 pro_close 1.000 1.789 1.789 hbond_sr_bb 1.170 -34.185 -39.997 hbond_lr_bb 1.170 -144.036 -168.522 hbond_bb_sc 1.170 -45.045 -52.702 hbond_sc 1.100 -33.122 -36.434 dslf_fa13 1.000 -2.914 -2.914 atom_pair_constraint 1.000 7.700 7.700 rama 0.200 -101.894 -20.379 omega 0.500 64.368 32.184 fa_dun 0.560 550.313 308.175 p_aa_pp 0.320 -228.475 -73.112 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1062.662 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2783.897 -2227.118 fa_rep 0.440 363.587 159.978 fa_sol 0.750 1525.502 1144.127 fa_intra_rep 0.004 826.829 3.307 fa_elec 0.700 -241.437 -169.006 pro_close 1.000 2.614 2.614 hbond_sr_bb 1.170 -33.761 -39.500 hbond_lr_bb 1.170 -143.411 -167.791 hbond_bb_sc 1.170 -44.301 -51.832 hbond_sc 1.100 -32.895 -36.184 dslf_fa13 1.000 -2.742 -2.742 atom_pair_constraint 1.000 3.723 3.723 rama 0.200 -104.927 -20.985 omega 0.500 77.299 38.649 fa_dun 0.560 567.353 317.717 p_aa_pp 0.320 -224.527 -71.849 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1091.721 protocols.moves.ddGMover: 25 score before mutation: residue -1095.44 fa_atr: -2227.118 fa_rep: 159.978 fa_sol: 1144.127 fa_intra_rep: 3.307 fa_elec: -169.006 pro_close: 2.614 hbond_sr_bb: -39.500 hbond_lr_bb: -167.791 hbond_bb_sc: -51.832 hbond_sc: -36.184 dslf_fa13: -2.742 rama: -20.985 omega: 38.649 fa_dun: 317.717 p_aa_pp: -71.849 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2824.074 -2259.259 fa_rep 0.440 517.445 227.676 fa_sol 0.750 1543.889 1157.917 fa_intra_rep 0.004 825.327 3.301 fa_elec 0.700 -242.969 -170.078 pro_close 1.000 1.816 1.816 hbond_sr_bb 1.170 -34.161 -39.968 hbond_lr_bb 1.170 -144.011 -168.493 hbond_bb_sc 1.170 -43.385 -50.760 hbond_sc 1.100 -33.127 -36.440 dslf_fa13 1.000 -2.905 -2.905 atom_pair_constraint 1.000 8.086 8.086 rama 0.200 -101.932 -20.386 omega 0.500 63.929 31.964 fa_dun 0.560 550.436 308.244 p_aa_pp 0.320 -228.030 -72.970 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1057.086 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2780.563 -2224.450 fa_rep 0.440 363.330 159.865 fa_sol 0.750 1520.686 1140.515 fa_intra_rep 0.004 826.035 3.304 fa_elec 0.700 -235.652 -164.957 pro_close 1.000 2.635 2.635 hbond_sr_bb 1.170 -33.747 -39.484 hbond_lr_bb 1.170 -143.387 -167.763 hbond_bb_sc 1.170 -42.365 -49.567 hbond_sc 1.100 -32.638 -35.902 dslf_fa13 1.000 -2.732 -2.732 atom_pair_constraint 1.000 3.923 3.923 rama 0.200 -105.047 -21.009 omega 0.500 76.715 38.357 fa_dun 0.560 567.598 317.855 p_aa_pp 0.320 -224.167 -71.733 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1085.973 protocols.moves.ddGMover: 26 score before mutation: residue -1089.9 fa_atr: -2224.450 fa_rep: 159.865 fa_sol: 1140.515 fa_intra_rep: 3.304 fa_elec: -164.957 pro_close: 2.635 hbond_sr_bb: -39.484 hbond_lr_bb: -167.763 hbond_bb_sc: -49.567 hbond_sc: -35.902 dslf_fa13: -2.732 rama: -21.009 omega: 38.357 fa_dun: 317.855 p_aa_pp: -71.733 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2826.963 -2261.571 fa_rep 0.440 516.102 227.085 fa_sol 0.750 1548.454 1161.341 fa_intra_rep 0.004 822.429 3.290 fa_elec 0.700 -246.745 -172.721 pro_close 1.000 1.782 1.782 hbond_sr_bb 1.170 -34.191 -40.003 hbond_lr_bb 1.170 -144.102 -168.599 hbond_bb_sc 1.170 -45.043 -52.701 hbond_sc 1.100 -33.116 -36.428 dslf_fa13 1.000 -2.912 -2.912 atom_pair_constraint 1.000 7.716 7.716 rama 0.200 -101.781 -20.356 omega 0.500 64.430 32.215 fa_dun 0.560 550.165 308.092 p_aa_pp 0.320 -228.525 -73.128 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1061.728 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2783.576 -2226.861 fa_rep 0.440 366.118 161.092 fa_sol 0.750 1525.270 1143.953 fa_intra_rep 0.004 824.263 3.297 fa_elec 0.700 -239.551 -167.686 pro_close 1.000 2.630 2.630 hbond_sr_bb 1.170 -33.782 -39.525 hbond_lr_bb 1.170 -143.620 -168.035 hbond_bb_sc 1.170 -44.034 -51.520 hbond_sc 1.100 -32.797 -36.076 dslf_fa13 1.000 -2.777 -2.777 atom_pair_constraint 1.000 3.617 3.617 rama 0.200 -104.503 -20.901 omega 0.500 76.631 38.316 fa_dun 0.560 566.966 317.501 p_aa_pp 0.320 -224.950 -71.984 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1089.790 protocols.moves.ddGMover: 27 score before mutation: residue -1093.41 fa_atr: -2226.861 fa_rep: 161.092 fa_sol: 1143.953 fa_intra_rep: 3.297 fa_elec: -167.686 pro_close: 2.630 hbond_sr_bb: -39.525 hbond_lr_bb: -168.035 hbond_bb_sc: -51.520 hbond_sc: -36.076 dslf_fa13: -2.777 rama: -20.901 omega: 38.316 fa_dun: 317.501 p_aa_pp: -71.984 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2829.065 -2263.252 fa_rep 0.440 530.543 233.439 fa_sol 0.750 1551.041 1163.280 fa_intra_rep 0.004 823.936 3.296 fa_elec 0.700 -247.987 -173.591 pro_close 1.000 1.743 1.743 hbond_sr_bb 1.170 -34.130 -39.932 hbond_lr_bb 1.170 -144.166 -168.674 hbond_bb_sc 1.170 -44.996 -52.646 hbond_sc 1.100 -32.258 -35.484 dslf_fa13 1.000 -2.911 -2.911 atom_pair_constraint 1.000 7.915 7.915 rama 0.200 -102.205 -20.441 omega 0.500 63.607 31.804 fa_dun 0.560 551.642 308.920 p_aa_pp 0.320 -228.502 -73.121 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1054.485 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2784.498 -2227.598 fa_rep 0.440 366.074 161.073 fa_sol 0.750 1526.552 1144.914 fa_intra_rep 0.004 824.489 3.298 fa_elec 0.700 -238.660 -167.062 pro_close 1.000 2.677 2.677 hbond_sr_bb 1.170 -33.759 -39.498 hbond_lr_bb 1.170 -143.587 -167.997 hbond_bb_sc 1.170 -44.228 -51.747 hbond_sc 1.100 -31.665 -34.832 dslf_fa13 1.000 -2.771 -2.771 atom_pair_constraint 1.000 3.609 3.609 rama 0.200 -105.105 -21.021 omega 0.500 76.501 38.251 fa_dun 0.560 568.132 318.154 p_aa_pp 0.320 -224.801 -71.936 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1087.316 protocols.moves.ddGMover: 28 score before mutation: residue -1090.93 fa_atr: -2227.598 fa_rep: 161.073 fa_sol: 1144.914 fa_intra_rep: 3.298 fa_elec: -167.062 pro_close: 2.677 hbond_sr_bb: -39.498 hbond_lr_bb: -167.997 hbond_bb_sc: -51.747 hbond_sc: -34.832 dslf_fa13: -2.771 rama: -21.021 omega: 38.251 fa_dun: 318.154 p_aa_pp: -71.936 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2818.943 -2255.154 fa_rep 0.440 530.883 233.589 fa_sol 0.750 1536.996 1152.747 fa_intra_rep 0.004 830.718 3.323 fa_elec 0.700 -241.860 -169.302 pro_close 1.000 1.727 1.727 hbond_sr_bb 1.170 -34.206 -40.021 hbond_lr_bb 1.170 -143.927 -168.395 hbond_bb_sc 1.170 -43.378 -50.752 hbond_sc 1.100 -31.412 -34.553 dslf_fa13 1.000 -3.023 -3.023 atom_pair_constraint 1.000 8.657 8.657 rama 0.200 -102.723 -20.545 omega 0.500 65.499 32.749 fa_dun 0.560 551.207 308.676 p_aa_pp 0.320 -228.210 -73.027 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1048.134 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2774.507 -2219.605 fa_rep 0.440 369.407 162.539 fa_sol 0.750 1513.247 1134.935 fa_intra_rep 0.004 830.880 3.324 fa_elec 0.700 -232.820 -162.974 pro_close 1.000 2.503 2.503 hbond_sr_bb 1.170 -33.801 -39.547 hbond_lr_bb 1.170 -143.368 -167.740 hbond_bb_sc 1.170 -42.414 -49.624 hbond_sc 1.100 -30.919 -34.011 dslf_fa13 1.000 -2.921 -2.921 atom_pair_constraint 1.000 5.221 5.221 rama 0.200 -105.840 -21.168 omega 0.500 78.808 39.404 fa_dun 0.560 567.914 318.032 p_aa_pp 0.320 -223.948 -71.663 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1078.127 protocols.moves.ddGMover: 29 score before mutation: residue -1083.35 fa_atr: -2219.605 fa_rep: 162.539 fa_sol: 1134.935 fa_intra_rep: 3.324 fa_elec: -162.974 pro_close: 2.503 hbond_sr_bb: -39.547 hbond_lr_bb: -167.740 hbond_bb_sc: -49.624 hbond_sc: -34.011 dslf_fa13: -2.921 rama: -21.168 omega: 39.404 fa_dun: 318.032 p_aa_pp: -71.663 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2826.559 -2261.247 fa_rep 0.440 519.949 228.778 fa_sol 0.750 1546.648 1159.986 fa_intra_rep 0.004 824.881 3.300 fa_elec 0.700 -244.653 -171.257 pro_close 1.000 1.802 1.802 hbond_sr_bb 1.170 -34.177 -39.988 hbond_lr_bb 1.170 -144.085 -168.579 hbond_bb_sc 1.170 -44.143 -51.647 hbond_sc 1.100 -32.438 -35.682 dslf_fa13 1.000 -2.918 -2.918 atom_pair_constraint 1.000 7.835 7.835 rama 0.200 -102.210 -20.442 omega 0.500 64.198 32.099 fa_dun 0.560 550.051 308.029 p_aa_pp 0.320 -228.411 -73.091 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1057.853 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2782.943 -2226.354 fa_rep 0.440 364.944 160.575 fa_sol 0.750 1523.270 1142.452 fa_intra_rep 0.004 827.746 3.311 fa_elec 0.700 -237.333 -166.133 pro_close 1.000 2.612 2.612 hbond_sr_bb 1.170 -33.750 -39.488 hbond_lr_bb 1.170 -143.470 -167.859 hbond_bb_sc 1.170 -43.419 -50.800 hbond_sc 1.100 -31.848 -35.033 dslf_fa13 1.000 -2.741 -2.741 atom_pair_constraint 1.000 3.856 3.856 rama 0.200 -105.316 -21.063 omega 0.500 77.253 38.627 fa_dun 0.560 567.163 317.612 p_aa_pp 0.320 -224.631 -71.882 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1087.139 protocols.moves.ddGMover: 30 score before mutation: residue -1091 fa_atr: -2226.354 fa_rep: 160.575 fa_sol: 1142.452 fa_intra_rep: 3.311 fa_elec: -166.133 pro_close: 2.612 hbond_sr_bb: -39.488 hbond_lr_bb: -167.859 hbond_bb_sc: -50.800 hbond_sc: -35.033 dslf_fa13: -2.741 rama: -21.063 omega: 38.627 fa_dun: 317.612 p_aa_pp: -71.882 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2827.566 -2262.053 fa_rep 0.440 529.572 233.012 fa_sol 0.750 1548.915 1161.686 fa_intra_rep 0.004 830.081 3.320 fa_elec 0.700 -246.606 -172.625 pro_close 1.000 1.740 1.740 hbond_sr_bb 1.170 -34.132 -39.935 hbond_lr_bb 1.170 -144.156 -168.663 hbond_bb_sc 1.170 -45.024 -52.679 hbond_sc 1.100 -31.502 -34.652 dslf_fa13 1.000 -2.915 -2.915 atom_pair_constraint 1.000 7.990 7.990 rama 0.200 -102.061 -20.412 omega 0.500 63.598 31.799 fa_dun 0.560 550.377 308.211 p_aa_pp 0.320 -228.540 -73.133 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1054.137 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2783.662 -2226.930 fa_rep 0.440 364.016 160.167 fa_sol 0.750 1525.044 1143.783 fa_intra_rep 0.004 829.598 3.318 fa_elec 0.700 -237.959 -166.572 pro_close 1.000 2.606 2.606 hbond_sr_bb 1.170 -33.760 -39.500 hbond_lr_bb 1.170 -143.501 -167.896 hbond_bb_sc 1.170 -44.416 -51.967 hbond_sc 1.100 -30.943 -34.038 dslf_fa13 1.000 -2.740 -2.740 atom_pair_constraint 1.000 3.793 3.793 rama 0.200 -104.875 -20.975 omega 0.500 76.971 38.486 fa_dun 0.560 567.091 317.571 p_aa_pp 0.320 -224.785 -71.931 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1087.655 protocols.moves.ddGMover: 31 score before mutation: residue -1091.45 fa_atr: -2226.930 fa_rep: 160.167 fa_sol: 1143.783 fa_intra_rep: 3.318 fa_elec: -166.572 pro_close: 2.606 hbond_sr_bb: -39.500 hbond_lr_bb: -167.896 hbond_bb_sc: -51.967 hbond_sc: -34.038 dslf_fa13: -2.740 rama: -20.975 omega: 38.486 fa_dun: 317.571 p_aa_pp: -71.931 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2827.413 -2261.930 fa_rep 0.440 512.316 225.419 fa_sol 0.750 1548.873 1161.655 fa_intra_rep 0.004 823.333 3.293 fa_elec 0.700 -246.297 -172.408 pro_close 1.000 1.765 1.765 hbond_sr_bb 1.170 -34.196 -40.010 hbond_lr_bb 1.170 -144.058 -168.548 hbond_bb_sc 1.170 -44.885 -52.516 hbond_sc 1.100 -33.830 -37.213 dslf_fa13 1.000 -2.916 -2.916 atom_pair_constraint 1.000 7.685 7.685 rama 0.200 -101.841 -20.368 omega 0.500 64.339 32.170 fa_dun 0.560 550.456 308.255 p_aa_pp 0.320 -228.379 -73.081 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1063.577 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2783.900 -2227.120 fa_rep 0.440 363.181 159.799 fa_sol 0.750 1525.363 1144.022 fa_intra_rep 0.004 823.444 3.294 fa_elec 0.700 -239.489 -167.642 pro_close 1.000 2.591 2.591 hbond_sr_bb 1.170 -33.779 -39.521 hbond_lr_bb 1.170 -143.426 -167.808 hbond_bb_sc 1.170 -44.098 -51.595 hbond_sc 1.100 -32.890 -36.179 dslf_fa13 1.000 -2.741 -2.741 atom_pair_constraint 1.000 3.697 3.697 rama 0.200 -105.118 -21.024 omega 0.500 77.183 38.591 fa_dun 0.560 567.252 317.661 p_aa_pp 0.320 -224.202 -71.745 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1090.550 protocols.moves.ddGMover: 32 score before mutation: residue -1094.25 fa_atr: -2227.120 fa_rep: 159.799 fa_sol: 1144.022 fa_intra_rep: 3.294 fa_elec: -167.642 pro_close: 2.591 hbond_sr_bb: -39.521 hbond_lr_bb: -167.808 hbond_bb_sc: -51.595 hbond_sc: -36.179 dslf_fa13: -2.741 rama: -21.024 omega: 38.591 fa_dun: 317.661 p_aa_pp: -71.745 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2824.349 -2259.479 fa_rep 0.440 528.676 232.617 fa_sol 0.750 1544.893 1158.670 fa_intra_rep 0.004 825.895 3.304 fa_elec 0.700 -248.083 -173.658 pro_close 1.000 1.755 1.755 hbond_sr_bb 1.170 -34.135 -39.938 hbond_lr_bb 1.170 -144.191 -168.704 hbond_bb_sc 1.170 -44.929 -52.567 hbond_sc 1.100 -31.738 -34.912 dslf_fa13 1.000 -2.921 -2.921 atom_pair_constraint 1.000 8.266 8.266 rama 0.200 -102.099 -20.420 omega 0.500 63.374 31.687 fa_dun 0.560 551.145 308.641 p_aa_pp 0.320 -228.942 -73.261 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1055.749 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2780.574 -2224.459 fa_rep 0.440 366.537 161.276 fa_sol 0.750 1521.426 1141.070 fa_intra_rep 0.004 826.861 3.307 fa_elec 0.700 -239.597 -167.718 pro_close 1.000 2.677 2.677 hbond_sr_bb 1.170 -33.701 -39.431 hbond_lr_bb 1.170 -143.549 -167.952 hbond_bb_sc 1.170 -44.158 -51.664 hbond_sc 1.100 -31.427 -34.570 dslf_fa13 1.000 -2.774 -2.774 atom_pair_constraint 1.000 3.968 3.968 rama 0.200 -104.702 -20.940 omega 0.500 76.156 38.078 fa_dun 0.560 567.950 318.052 p_aa_pp 0.320 -225.182 -72.058 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1087.968 protocols.moves.ddGMover: 33 score before mutation: residue -1091.94 fa_atr: -2224.459 fa_rep: 161.276 fa_sol: 1141.070 fa_intra_rep: 3.307 fa_elec: -167.718 pro_close: 2.677 hbond_sr_bb: -39.431 hbond_lr_bb: -167.952 hbond_bb_sc: -51.664 hbond_sc: -34.570 dslf_fa13: -2.774 rama: -20.940 omega: 38.078 fa_dun: 318.052 p_aa_pp: -72.058 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2827.987 -2262.389 fa_rep 0.440 542.055 238.504 fa_sol 0.750 1549.463 1162.097 fa_intra_rep 0.004 826.596 3.306 fa_elec 0.700 -248.934 -174.253 pro_close 1.000 1.700 1.700 hbond_sr_bb 1.170 -34.277 -40.104 hbond_lr_bb 1.170 -144.298 -168.829 hbond_bb_sc 1.170 -44.829 -52.450 hbond_sc 1.100 -33.065 -36.372 dslf_fa13 1.000 -2.922 -2.922 atom_pair_constraint 1.000 8.148 8.148 rama 0.200 -100.966 -20.193 omega 0.500 63.567 31.784 fa_dun 0.560 548.283 307.038 p_aa_pp 0.320 -228.122 -72.999 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1052.763 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2784.033 -2227.226 fa_rep 0.440 363.584 159.977 fa_sol 0.750 1525.645 1144.234 fa_intra_rep 0.004 828.368 3.313 fa_elec 0.700 -240.584 -168.409 pro_close 1.000 2.585 2.585 hbond_sr_bb 1.170 -33.808 -39.556 hbond_lr_bb 1.170 -143.453 -167.840 hbond_bb_sc 1.170 -44.263 -51.787 hbond_sc 1.100 -32.885 -36.174 dslf_fa13 1.000 -2.742 -2.742 atom_pair_constraint 1.000 3.715 3.715 rama 0.200 -104.732 -20.946 omega 0.500 77.330 38.665 fa_dun 0.560 567.337 317.708 p_aa_pp 0.320 -224.429 -71.817 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1091.129 protocols.moves.ddGMover: 34 score before mutation: residue -1094.84 fa_atr: -2227.226 fa_rep: 159.977 fa_sol: 1144.234 fa_intra_rep: 3.313 fa_elec: -168.409 pro_close: 2.585 hbond_sr_bb: -39.556 hbond_lr_bb: -167.840 hbond_bb_sc: -51.787 hbond_sc: -36.174 dslf_fa13: -2.742 rama: -20.946 omega: 38.665 fa_dun: 317.708 p_aa_pp: -71.817 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2829.000 -2263.200 fa_rep 0.440 521.790 229.588 fa_sol 0.750 1550.310 1162.732 fa_intra_rep 0.004 825.664 3.303 fa_elec 0.700 -245.188 -171.632 pro_close 1.000 1.795 1.795 hbond_sr_bb 1.170 -34.133 -39.935 hbond_lr_bb 1.170 -144.122 -168.622 hbond_bb_sc 1.170 -44.219 -51.736 hbond_sc 1.100 -31.777 -34.955 dslf_fa13 1.000 -2.925 -2.925 atom_pair_constraint 1.000 7.895 7.895 rama 0.200 -102.186 -20.437 omega 0.500 63.748 31.874 fa_dun 0.560 551.012 308.567 p_aa_pp 0.320 -228.325 -73.064 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1055.582 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2784.335 -2227.468 fa_rep 0.440 364.749 160.489 fa_sol 0.750 1526.062 1144.547 fa_intra_rep 0.004 827.271 3.309 fa_elec 0.700 -239.531 -167.672 pro_close 1.000 2.623 2.623 hbond_sr_bb 1.170 -33.822 -39.572 hbond_lr_bb 1.170 -143.468 -167.858 hbond_bb_sc 1.170 -43.428 -50.811 hbond_sc 1.100 -32.168 -35.384 dslf_fa13 1.000 -2.745 -2.745 atom_pair_constraint 1.000 3.931 3.931 rama 0.200 -104.754 -20.951 omega 0.500 76.573 38.287 fa_dun 0.560 569.802 319.089 p_aa_pp 0.320 -224.560 -71.859 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1086.875 protocols.moves.ddGMover: 35 score before mutation: residue -1090.81 fa_atr: -2227.468 fa_rep: 160.489 fa_sol: 1144.547 fa_intra_rep: 3.309 fa_elec: -167.672 pro_close: 2.623 hbond_sr_bb: -39.572 hbond_lr_bb: -167.858 hbond_bb_sc: -50.811 hbond_sc: -35.384 dslf_fa13: -2.745 rama: -20.951 omega: 38.287 fa_dun: 319.089 p_aa_pp: -71.859 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2827.202 -2261.762 fa_rep 0.440 516.799 227.392 fa_sol 0.750 1548.665 1161.498 fa_intra_rep 0.004 827.126 3.309 fa_elec 0.700 -248.445 -173.912 pro_close 1.000 1.785 1.785 hbond_sr_bb 1.170 -34.179 -39.990 hbond_lr_bb 1.170 -144.036 -168.522 hbond_bb_sc 1.170 -45.057 -52.716 hbond_sc 1.100 -33.121 -36.433 dslf_fa13 1.000 -2.911 -2.911 atom_pair_constraint 1.000 7.717 7.717 rama 0.200 -101.723 -20.345 omega 0.500 64.334 32.167 fa_dun 0.560 550.315 308.176 p_aa_pp 0.320 -228.523 -73.127 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1062.504 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2783.803 -2227.042 fa_rep 0.440 363.574 159.973 fa_sol 0.750 1525.487 1144.115 fa_intra_rep 0.004 828.082 3.312 fa_elec 0.700 -241.210 -168.847 pro_close 1.000 2.614 2.614 hbond_sr_bb 1.170 -33.770 -39.511 hbond_lr_bb 1.170 -143.429 -167.812 hbond_bb_sc 1.170 -44.263 -51.787 hbond_sc 1.100 -32.902 -36.192 dslf_fa13 1.000 -2.739 -2.739 atom_pair_constraint 1.000 3.725 3.725 rama 0.200 -104.675 -20.935 omega 0.500 77.304 38.652 fa_dun 0.560 567.326 317.702 p_aa_pp 0.320 -224.683 -71.899 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1091.502 protocols.moves.ddGMover: 36 score before mutation: residue -1095.23 fa_atr: -2227.042 fa_rep: 159.973 fa_sol: 1144.115 fa_intra_rep: 3.312 fa_elec: -168.847 pro_close: 2.614 hbond_sr_bb: -39.511 hbond_lr_bb: -167.812 hbond_bb_sc: -51.787 hbond_sc: -36.192 dslf_fa13: -2.739 rama: -20.935 omega: 38.652 fa_dun: 317.702 p_aa_pp: -71.899 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2823.507 -2258.805 fa_rep 0.440 535.108 235.447 fa_sol 0.750 1543.274 1157.456 fa_intra_rep 0.004 824.286 3.297 fa_elec 0.700 -247.200 -173.040 pro_close 1.000 1.700 1.700 hbond_sr_bb 1.170 -34.253 -40.077 hbond_lr_bb 1.170 -144.176 -168.686 hbond_bb_sc 1.170 -44.904 -52.538 hbond_sc 1.100 -31.083 -34.191 dslf_fa13 1.000 -2.916 -2.916 atom_pair_constraint 1.000 8.319 8.319 rama 0.200 -101.061 -20.212 omega 0.500 63.397 31.699 fa_dun 0.560 550.374 308.209 p_aa_pp 0.320 -229.063 -73.300 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1052.468 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2779.921 -2223.937 fa_rep 0.440 367.574 161.732 fa_sol 0.750 1520.079 1140.059 fa_intra_rep 0.004 826.319 3.305 fa_elec 0.700 -239.258 -167.481 pro_close 1.000 2.496 2.496 hbond_sr_bb 1.170 -33.809 -39.557 hbond_lr_bb 1.170 -143.540 -167.941 hbond_bb_sc 1.170 -44.182 -51.693 hbond_sc 1.100 -30.768 -33.844 dslf_fa13 1.000 -2.779 -2.779 atom_pair_constraint 1.000 3.953 3.953 rama 0.200 -104.347 -20.869 omega 0.500 75.908 37.954 fa_dun 0.560 567.767 317.950 p_aa_pp 0.320 -225.483 -72.155 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1087.635 protocols.moves.ddGMover: 37 score before mutation: residue -1091.59 fa_atr: -2223.937 fa_rep: 161.732 fa_sol: 1140.059 fa_intra_rep: 3.305 fa_elec: -167.481 pro_close: 2.496 hbond_sr_bb: -39.557 hbond_lr_bb: -167.941 hbond_bb_sc: -51.693 hbond_sc: -33.844 dslf_fa13: -2.779 rama: -20.869 omega: 37.954 fa_dun: 317.950 p_aa_pp: -72.155 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2822.490 -2257.992 fa_rep 0.440 538.644 237.003 fa_sol 0.750 1543.097 1157.322 fa_intra_rep 0.004 824.444 3.298 fa_elec 0.700 -245.691 -171.984 pro_close 1.000 1.639 1.639 hbond_sr_bb 1.170 -34.216 -40.032 hbond_lr_bb 1.170 -144.122 -168.623 hbond_bb_sc 1.170 -44.946 -52.586 hbond_sc 1.100 -30.284 -33.313 dslf_fa13 1.000 -3.035 -3.035 atom_pair_constraint 1.000 8.568 8.568 rama 0.200 -102.477 -20.495 omega 0.500 64.104 32.052 fa_dun 0.560 548.852 307.357 p_aa_pp 0.320 -228.638 -73.164 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1048.815 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2777.974 -2222.379 fa_rep 0.440 369.532 162.594 fa_sol 0.750 1519.135 1139.351 fa_intra_rep 0.004 827.248 3.309 fa_elec 0.700 -238.855 -167.198 pro_close 1.000 2.463 2.463 hbond_sr_bb 1.170 -33.822 -39.571 hbond_lr_bb 1.170 -143.361 -167.733 hbond_bb_sc 1.170 -44.080 -51.573 hbond_sc 1.100 -30.808 -33.889 dslf_fa13 1.000 -2.924 -2.924 atom_pair_constraint 1.000 5.154 5.154 rama 0.200 -105.704 -21.141 omega 0.500 78.525 39.263 fa_dun 0.560 566.015 316.969 p_aa_pp 0.320 -224.186 -71.740 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1083.875 protocols.moves.ddGMover: 38 score before mutation: residue -1089.03 fa_atr: -2222.379 fa_rep: 162.594 fa_sol: 1139.351 fa_intra_rep: 3.309 fa_elec: -167.198 pro_close: 2.463 hbond_sr_bb: -39.571 hbond_lr_bb: -167.733 hbond_bb_sc: -51.573 hbond_sc: -33.889 dslf_fa13: -2.924 rama: -21.141 omega: 39.263 fa_dun: 316.969 p_aa_pp: -71.740 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2824.083 -2259.267 fa_rep 0.440 520.900 229.196 fa_sol 0.750 1546.132 1159.599 fa_intra_rep 0.004 821.780 3.287 fa_elec 0.700 -246.730 -172.711 pro_close 1.000 1.780 1.780 hbond_sr_bb 1.170 -34.239 -40.059 hbond_lr_bb 1.170 -144.004 -168.485 hbond_bb_sc 1.170 -45.076 -52.739 hbond_sc 1.100 -30.680 -33.748 dslf_fa13 1.000 -2.914 -2.914 atom_pair_constraint 1.000 7.927 7.927 rama 0.200 -102.031 -20.406 omega 0.500 63.766 31.883 fa_dun 0.560 548.815 307.337 p_aa_pp 0.320 -228.263 -73.044 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1057.194 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2780.276 -2224.221 fa_rep 0.440 364.035 160.175 fa_sol 0.750 1522.539 1141.904 fa_intra_rep 0.004 823.216 3.293 fa_elec 0.700 -238.526 -166.968 pro_close 1.000 2.609 2.609 hbond_sr_bb 1.170 -33.854 -39.609 hbond_lr_bb 1.170 -143.394 -167.771 hbond_bb_sc 1.170 -44.175 -51.684 hbond_sc 1.100 -31.462 -34.608 dslf_fa13 1.000 -2.752 -2.752 atom_pair_constraint 1.000 3.963 3.963 rama 0.200 -104.604 -20.921 omega 0.500 76.826 38.413 fa_dun 0.560 566.305 317.131 p_aa_pp 0.320 -224.273 -71.767 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1087.644 protocols.moves.ddGMover: 39 score before mutation: residue -1091.61 fa_atr: -2224.221 fa_rep: 160.175 fa_sol: 1141.904 fa_intra_rep: 3.293 fa_elec: -166.968 pro_close: 2.609 hbond_sr_bb: -39.609 hbond_lr_bb: -167.771 hbond_bb_sc: -51.684 hbond_sc: -34.608 dslf_fa13: -2.752 rama: -20.921 omega: 38.413 fa_dun: 317.131 p_aa_pp: -71.767 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2825.116 -2260.093 fa_rep 0.440 519.455 228.560 fa_sol 0.750 1547.251 1160.438 fa_intra_rep 0.004 826.949 3.308 fa_elec 0.700 -249.758 -174.831 pro_close 1.000 1.764 1.764 hbond_sr_bb 1.170 -34.175 -39.985 hbond_lr_bb 1.170 -144.003 -168.483 hbond_bb_sc 1.170 -44.897 -52.529 hbond_sc 1.100 -33.103 -36.413 dslf_fa13 1.000 -2.919 -2.919 atom_pair_constraint 1.000 7.593 7.593 rama 0.200 -102.277 -20.455 omega 0.500 64.377 32.188 fa_dun 0.560 548.753 307.302 p_aa_pp 0.320 -228.183 -73.019 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1062.405 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2781.547 -2225.238 fa_rep 0.440 365.395 160.774 fa_sol 0.750 1523.917 1142.937 fa_intra_rep 0.004 829.122 3.316 fa_elec 0.700 -242.520 -169.764 pro_close 1.000 2.588 2.588 hbond_sr_bb 1.170 -33.774 -39.515 hbond_lr_bb 1.170 -143.371 -167.745 hbond_bb_sc 1.170 -44.189 -51.701 hbond_sc 1.100 -32.861 -36.147 dslf_fa13 1.000 -2.737 -2.737 atom_pair_constraint 1.000 3.652 3.652 rama 0.200 -105.627 -21.125 omega 0.500 77.093 38.547 fa_dun 0.560 566.058 316.992 p_aa_pp 0.320 -223.715 -71.589 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1091.584 protocols.moves.ddGMover: 40 score before mutation: residue -1095.24 fa_atr: -2225.238 fa_rep: 160.774 fa_sol: 1142.937 fa_intra_rep: 3.316 fa_elec: -169.764 pro_close: 2.588 hbond_sr_bb: -39.515 hbond_lr_bb: -167.745 hbond_bb_sc: -51.701 hbond_sc: -36.147 dslf_fa13: -2.737 rama: -21.125 omega: 38.547 fa_dun: 316.992 p_aa_pp: -71.589 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2826.969 -2261.575 fa_rep 0.440 529.631 233.037 fa_sol 0.750 1548.354 1161.266 fa_intra_rep 0.004 832.612 3.330 fa_elec 0.700 -248.697 -174.088 pro_close 1.000 1.740 1.740 hbond_sr_bb 1.170 -34.210 -40.025 hbond_lr_bb 1.170 -144.212 -168.728 hbond_bb_sc 1.170 -44.830 -52.452 hbond_sc 1.100 -32.279 -35.507 dslf_fa13 1.000 -2.917 -2.917 atom_pair_constraint 1.000 7.933 7.933 rama 0.200 -101.767 -20.353 omega 0.500 63.747 31.873 fa_dun 0.560 549.060 307.473 p_aa_pp 0.320 -228.171 -73.015 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1056.836 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2784.195 -2227.356 fa_rep 0.440 367.092 161.520 fa_sol 0.750 1525.812 1144.359 fa_intra_rep 0.004 829.756 3.319 fa_elec 0.700 -241.411 -168.988 pro_close 1.000 2.600 2.600 hbond_sr_bb 1.170 -33.815 -39.563 hbond_lr_bb 1.170 -143.568 -167.974 hbond_bb_sc 1.170 -44.198 -51.711 hbond_sc 1.100 -32.816 -36.097 dslf_fa13 1.000 -2.769 -2.769 atom_pair_constraint 1.000 3.689 3.689 rama 0.200 -104.612 -20.922 omega 0.500 76.380 38.190 fa_dun 0.560 567.019 317.531 p_aa_pp 0.320 -224.919 -71.974 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1090.978 protocols.moves.ddGMover: 41 score before mutation: residue -1094.67 fa_atr: -2227.356 fa_rep: 161.520 fa_sol: 1144.359 fa_intra_rep: 3.319 fa_elec: -168.988 pro_close: 2.600 hbond_sr_bb: -39.563 hbond_lr_bb: -167.974 hbond_bb_sc: -51.711 hbond_sc: -36.097 dslf_fa13: -2.769 rama: -20.922 omega: 38.190 fa_dun: 317.531 p_aa_pp: -71.974 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2822.637 -2258.109 fa_rep 0.440 519.080 228.395 fa_sol 0.750 1544.419 1158.314 fa_intra_rep 0.004 827.589 3.310 fa_elec 0.700 -248.371 -173.860 pro_close 1.000 1.785 1.785 hbond_sr_bb 1.170 -34.199 -40.013 hbond_lr_bb 1.170 -143.978 -168.454 hbond_bb_sc 1.170 -45.061 -52.721 hbond_sc 1.100 -30.997 -34.097 dslf_fa13 1.000 -2.920 -2.920 atom_pair_constraint 1.000 7.871 7.871 rama 0.200 -102.401 -20.480 omega 0.500 63.662 31.831 fa_dun 0.560 549.128 307.512 p_aa_pp 0.320 -228.594 -73.150 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1059.616 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2778.992 -2223.194 fa_rep 0.440 366.653 161.327 fa_sol 0.750 1521.037 1140.778 fa_intra_rep 0.004 833.740 3.335 fa_elec 0.700 -240.992 -168.695 pro_close 1.000 2.692 2.692 hbond_sr_bb 1.170 -33.820 -39.569 hbond_lr_bb 1.170 -143.488 -167.880 hbond_bb_sc 1.170 -44.217 -51.734 hbond_sc 1.100 -30.772 -33.850 dslf_fa13 1.000 -2.783 -2.783 atom_pair_constraint 1.000 3.863 3.863 rama 0.200 -105.230 -21.046 omega 0.500 76.172 38.086 fa_dun 0.560 565.704 316.794 p_aa_pp 0.320 -224.740 -71.917 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1088.623 protocols.moves.ddGMover: 42 score before mutation: residue -1092.49 fa_atr: -2223.194 fa_rep: 161.327 fa_sol: 1140.778 fa_intra_rep: 3.335 fa_elec: -168.695 pro_close: 2.692 hbond_sr_bb: -39.569 hbond_lr_bb: -167.880 hbond_bb_sc: -51.734 hbond_sc: -33.850 dslf_fa13: -2.783 rama: -21.046 omega: 38.086 fa_dun: 316.794 p_aa_pp: -71.917 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2823.184 -2258.547 fa_rep 0.440 519.131 228.417 fa_sol 0.750 1543.281 1157.460 fa_intra_rep 0.004 824.156 3.297 fa_elec 0.700 -244.971 -171.480 pro_close 1.000 1.766 1.766 hbond_sr_bb 1.170 -34.229 -40.048 hbond_lr_bb 1.170 -144.045 -168.533 hbond_bb_sc 1.170 -45.065 -52.726 hbond_sc 1.100 -30.464 -33.511 dslf_fa13 1.000 -2.919 -2.919 atom_pair_constraint 1.000 7.860 7.860 rama 0.200 -101.720 -20.344 omega 0.500 64.057 32.029 fa_dun 0.560 550.888 308.497 p_aa_pp 0.320 -229.062 -73.300 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1056.911 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2780.447 -2224.358 fa_rep 0.440 363.878 160.106 fa_sol 0.750 1520.217 1140.163 fa_intra_rep 0.004 828.271 3.313 fa_elec 0.700 -238.386 -166.870 pro_close 1.000 2.589 2.589 hbond_sr_bb 1.170 -33.852 -39.607 hbond_lr_bb 1.170 -143.417 -167.798 hbond_bb_sc 1.170 -44.316 -51.850 hbond_sc 1.100 -29.812 -32.793 dslf_fa13 1.000 -2.751 -2.751 atom_pair_constraint 1.000 4.003 4.003 rama 0.200 -104.463 -20.893 omega 0.500 76.653 38.327 fa_dun 0.560 566.938 317.485 p_aa_pp 0.320 -224.654 -71.889 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1087.653 protocols.moves.ddGMover: 43 score before mutation: residue -1091.66 fa_atr: -2224.358 fa_rep: 160.106 fa_sol: 1140.163 fa_intra_rep: 3.313 fa_elec: -166.870 pro_close: 2.589 hbond_sr_bb: -39.607 hbond_lr_bb: -167.798 hbond_bb_sc: -51.850 hbond_sc: -32.793 dslf_fa13: -2.751 rama: -20.893 omega: 38.327 fa_dun: 317.485 p_aa_pp: -71.889 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2817.701 -2254.160 fa_rep 0.440 526.757 231.773 fa_sol 0.750 1536.621 1152.466 fa_intra_rep 0.004 822.977 3.292 fa_elec 0.700 -241.489 -169.042 pro_close 1.000 1.711 1.711 hbond_sr_bb 1.170 -34.174 -39.984 hbond_lr_bb 1.170 -144.040 -168.526 hbond_bb_sc 1.170 -44.216 -51.732 hbond_sc 1.100 -32.005 -35.206 dslf_fa13 1.000 -2.923 -2.923 atom_pair_constraint 1.000 8.199 8.199 rama 0.200 -101.451 -20.290 omega 0.500 63.493 31.746 fa_dun 0.560 548.969 307.423 p_aa_pp 0.320 -228.150 -73.008 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1053.092 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2774.770 -2219.816 fa_rep 0.440 362.087 159.318 fa_sol 0.750 1513.836 1135.377 fa_intra_rep 0.004 824.146 3.297 fa_elec 0.700 -233.962 -163.773 pro_close 1.000 2.585 2.585 hbond_sr_bb 1.170 -33.712 -39.443 hbond_lr_bb 1.170 -143.238 -167.589 hbond_bb_sc 1.170 -43.423 -50.805 hbond_sc 1.100 -31.563 -34.719 dslf_fa13 1.000 -2.738 -2.738 atom_pair_constraint 1.000 3.821 3.821 rama 0.200 -105.078 -21.016 omega 0.500 76.767 38.384 fa_dun 0.560 566.224 317.086 p_aa_pp 0.320 -224.218 -71.750 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1086.611 protocols.moves.ddGMover: 44 score before mutation: residue -1090.43 fa_atr: -2219.816 fa_rep: 159.318 fa_sol: 1135.377 fa_intra_rep: 3.297 fa_elec: -163.773 pro_close: 2.585 hbond_sr_bb: -39.443 hbond_lr_bb: -167.589 hbond_bb_sc: -50.805 hbond_sc: -34.719 dslf_fa13: -2.738 rama: -21.016 omega: 38.384 fa_dun: 317.086 p_aa_pp: -71.750 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2827.163 -2261.730 fa_rep 0.440 517.013 227.486 fa_sol 0.750 1548.708 1161.531 fa_intra_rep 0.004 824.905 3.300 fa_elec 0.700 -247.925 -173.548 pro_close 1.000 1.770 1.770 hbond_sr_bb 1.170 -34.187 -39.998 hbond_lr_bb 1.170 -144.086 -168.581 hbond_bb_sc 1.170 -45.073 -52.736 hbond_sc 1.100 -33.100 -36.410 dslf_fa13 1.000 -2.916 -2.916 atom_pair_constraint 1.000 7.676 7.676 rama 0.200 -101.735 -20.347 omega 0.500 64.391 32.195 fa_dun 0.560 550.304 308.170 p_aa_pp 0.320 -228.394 -73.086 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1062.054 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2784.842 -2227.874 fa_rep 0.440 376.063 165.468 fa_sol 0.750 1526.671 1145.003 fa_intra_rep 0.004 825.210 3.301 fa_elec 0.700 -240.512 -168.358 pro_close 1.000 2.562 2.562 hbond_sr_bb 1.170 -33.975 -39.751 hbond_lr_bb 1.170 -143.649 -168.069 hbond_bb_sc 1.170 -43.791 -51.235 hbond_sc 1.100 -32.861 -36.147 dslf_fa13 1.000 -2.806 -2.806 atom_pair_constraint 1.000 3.841 3.841 rama 0.200 -103.338 -20.668 omega 0.500 74.959 37.480 fa_dun 0.560 564.371 316.048 p_aa_pp 0.320 -226.114 -72.357 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1088.391 protocols.moves.ddGMover: 45 score before mutation: residue -1092.23 fa_atr: -2227.874 fa_rep: 165.468 fa_sol: 1145.003 fa_intra_rep: 3.301 fa_elec: -168.358 pro_close: 2.562 hbond_sr_bb: -39.751 hbond_lr_bb: -168.069 hbond_bb_sc: -51.235 hbond_sc: -36.147 dslf_fa13: -2.806 rama: -20.668 omega: 37.480 fa_dun: 316.048 p_aa_pp: -72.357 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2819.888 -2255.911 fa_rep 0.440 528.659 232.610 fa_sol 0.750 1538.796 1154.097 fa_intra_rep 0.004 827.146 3.309 fa_elec 0.700 -244.146 -170.902 pro_close 1.000 1.709 1.709 hbond_sr_bb 1.170 -34.231 -40.050 hbond_lr_bb 1.170 -144.105 -168.603 hbond_bb_sc 1.170 -44.217 -51.734 hbond_sc 1.100 -31.288 -34.417 dslf_fa13 1.000 -2.920 -2.920 atom_pair_constraint 1.000 8.435 8.435 rama 0.200 -101.273 -20.255 omega 0.500 63.467 31.733 fa_dun 0.560 551.250 308.700 p_aa_pp 0.320 -228.888 -73.244 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1052.272 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2776.456 -2221.165 fa_rep 0.440 364.897 160.555 fa_sol 0.750 1515.594 1136.696 fa_intra_rep 0.004 829.515 3.318 fa_elec 0.700 -236.373 -165.461 pro_close 1.000 2.641 2.641 hbond_sr_bb 1.170 -33.789 -39.533 hbond_lr_bb 1.170 -143.512 -167.909 hbond_bb_sc 1.170 -43.361 -50.732 hbond_sc 1.100 -30.947 -34.042 dslf_fa13 1.000 -2.775 -2.775 atom_pair_constraint 1.000 3.997 3.997 rama 0.200 -104.559 -20.912 omega 0.500 75.960 37.980 fa_dun 0.560 568.205 318.195 p_aa_pp 0.320 -225.069 -72.022 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1086.001 protocols.moves.ddGMover: 46 score before mutation: residue -1090 fa_atr: -2221.165 fa_rep: 160.555 fa_sol: 1136.696 fa_intra_rep: 3.318 fa_elec: -165.461 pro_close: 2.641 hbond_sr_bb: -39.533 hbond_lr_bb: -167.909 hbond_bb_sc: -50.732 hbond_sc: -34.042 dslf_fa13: -2.775 rama: -20.912 omega: 37.980 fa_dun: 318.195 p_aa_pp: -72.022 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2828.801 -2263.040 fa_rep 0.440 529.072 232.792 fa_sol 0.750 1551.225 1163.419 fa_intra_rep 0.004 826.080 3.304 fa_elec 0.700 -250.239 -175.167 pro_close 1.000 1.696 1.696 hbond_sr_bb 1.170 -34.175 -39.985 hbond_lr_bb 1.170 -143.960 -168.433 hbond_bb_sc 1.170 -44.978 -52.624 hbond_sc 1.100 -34.155 -37.570 dslf_fa13 1.000 -3.030 -3.030 atom_pair_constraint 1.000 8.047 8.047 rama 0.200 -103.056 -20.611 omega 0.500 65.664 32.832 fa_dun 0.560 550.961 308.538 p_aa_pp 0.320 -228.158 -73.011 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1057.674 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2784.676 -2227.741 fa_rep 0.440 369.903 162.757 fa_sol 0.750 1527.581 1145.685 fa_intra_rep 0.004 827.486 3.310 fa_elec 0.700 -243.576 -170.503 pro_close 1.000 2.474 2.474 hbond_sr_bb 1.170 -33.786 -39.530 hbond_lr_bb 1.170 -143.406 -167.786 hbond_bb_sc 1.170 -44.184 -51.696 hbond_sc 1.100 -33.917 -37.309 dslf_fa13 1.000 -2.931 -2.931 atom_pair_constraint 1.000 4.765 4.765 rama 0.200 -106.128 -21.226 omega 0.500 79.017 39.508 fa_dun 0.560 569.023 318.653 p_aa_pp 0.320 -223.741 -71.597 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1087.994 protocols.moves.ddGMover: 47 score before mutation: residue -1092.76 fa_atr: -2227.741 fa_rep: 162.757 fa_sol: 1145.685 fa_intra_rep: 3.310 fa_elec: -170.503 pro_close: 2.474 hbond_sr_bb: -39.530 hbond_lr_bb: -167.786 hbond_bb_sc: -51.696 hbond_sc: -37.309 dslf_fa13: -2.931 rama: -21.226 omega: 39.508 fa_dun: 318.653 p_aa_pp: -71.597 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2821.044 -2256.835 fa_rep 0.440 521.232 229.342 fa_sol 0.750 1540.008 1155.006 fa_intra_rep 0.004 827.266 3.309 fa_elec 0.700 -244.268 -170.987 pro_close 1.000 1.790 1.790 hbond_sr_bb 1.170 -34.174 -39.984 hbond_lr_bb 1.170 -144.049 -168.537 hbond_bb_sc 1.170 -43.418 -50.799 hbond_sc 1.100 -32.473 -35.720 dslf_fa13 1.000 -2.919 -2.919 atom_pair_constraint 1.000 7.935 7.935 rama 0.200 -102.445 -20.489 omega 0.500 64.311 32.155 fa_dun 0.560 550.307 308.172 p_aa_pp 0.320 -227.894 -72.926 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1056.317 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2777.388 -2221.910 fa_rep 0.440 365.350 160.754 fa_sol 0.750 1516.801 1137.601 fa_intra_rep 0.004 830.893 3.324 fa_elec 0.700 -236.687 -165.681 pro_close 1.000 2.606 2.606 hbond_sr_bb 1.170 -33.770 -39.511 hbond_lr_bb 1.170 -143.420 -167.801 hbond_bb_sc 1.170 -42.502 -49.727 hbond_sc 1.100 -31.931 -35.124 dslf_fa13 1.000 -2.738 -2.738 atom_pair_constraint 1.000 3.911 3.911 rama 0.200 -105.560 -21.112 omega 0.500 76.819 38.409 fa_dun 0.560 567.288 317.681 p_aa_pp 0.320 -223.768 -71.606 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1085.755 protocols.moves.ddGMover: 48 score before mutation: residue -1089.67 fa_atr: -2221.910 fa_rep: 160.754 fa_sol: 1137.601 fa_intra_rep: 3.324 fa_elec: -165.681 pro_close: 2.606 hbond_sr_bb: -39.511 hbond_lr_bb: -167.801 hbond_bb_sc: -49.727 hbond_sc: -35.124 dslf_fa13: -2.738 rama: -21.112 omega: 38.409 fa_dun: 317.681 p_aa_pp: -71.606 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2828.900 -2263.120 fa_rep 0.440 555.293 244.329 fa_sol 0.750 1553.719 1165.289 fa_intra_rep 0.004 825.489 3.302 fa_elec 0.700 -249.967 -174.977 pro_close 1.000 1.647 1.647 hbond_sr_bb 1.170 -34.148 -39.953 hbond_lr_bb 1.170 -144.079 -168.572 hbond_bb_sc 1.170 -44.969 -52.613 hbond_sc 1.100 -32.681 -35.949 dslf_fa13 1.000 -3.016 -3.016 atom_pair_constraint 1.000 8.899 8.899 rama 0.200 -102.136 -20.427 omega 0.500 63.918 31.959 fa_dun 0.560 546.487 306.033 p_aa_pp 0.320 -227.640 -72.845 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1044.844 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2781.972 -2225.577 fa_rep 0.440 370.234 162.903 fa_sol 0.750 1527.870 1145.903 fa_intra_rep 0.004 826.341 3.305 fa_elec 0.700 -242.538 -169.777 pro_close 1.000 2.464 2.464 hbond_sr_bb 1.170 -33.817 -39.566 hbond_lr_bb 1.170 -143.277 -167.634 hbond_bb_sc 1.170 -44.092 -51.588 hbond_sc 1.100 -33.147 -36.462 dslf_fa13 1.000 -2.926 -2.926 atom_pair_constraint 1.000 5.056 5.056 rama 0.200 -105.265 -21.053 omega 0.500 78.308 39.154 fa_dun 0.560 566.692 317.348 p_aa_pp 0.320 -223.679 -71.577 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1084.857 protocols.moves.ddGMover: 49 score before mutation: residue -1089.91 fa_atr: -2225.577 fa_rep: 162.903 fa_sol: 1145.903 fa_intra_rep: 3.305 fa_elec: -169.777 pro_close: 2.464 hbond_sr_bb: -39.566 hbond_lr_bb: -167.634 hbond_bb_sc: -51.588 hbond_sc: -36.462 dslf_fa13: -2.926 rama: -21.053 omega: 39.154 fa_dun: 317.348 p_aa_pp: -71.577 ref: 25.170 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2827.826 -2262.261 fa_rep 0.440 531.632 233.918 fa_sol 0.750 1549.296 1161.972 fa_intra_rep 0.004 822.796 3.291 fa_elec 0.700 -247.426 -173.198 pro_close 1.000 1.670 1.670 hbond_sr_bb 1.170 -34.151 -39.957 hbond_lr_bb 1.170 -144.035 -168.520 hbond_bb_sc 1.170 -45.121 -52.791 hbond_sc 1.100 -32.364 -35.601 dslf_fa13 1.000 -3.035 -3.035 atom_pair_constraint 1.000 8.098 8.098 rama 0.200 -102.864 -20.573 omega 0.500 65.964 32.982 fa_dun 0.560 551.126 308.631 p_aa_pp 0.320 -228.410 -73.091 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1053.295 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2782.785 -2226.228 fa_rep 0.440 373.114 164.170 fa_sol 0.750 1525.011 1143.758 fa_intra_rep 0.004 825.577 3.302 fa_elec 0.700 -239.494 -167.646 pro_close 1.000 2.508 2.508 hbond_sr_bb 1.170 -33.751 -39.489 hbond_lr_bb 1.170 -143.637 -168.055 hbond_bb_sc 1.170 -44.211 -51.727 hbond_sc 1.100 -31.899 -35.088 dslf_fa13 1.000 -2.963 -2.963 atom_pair_constraint 1.000 4.909 4.909 rama 0.200 -105.953 -21.191 omega 0.500 78.694 39.347 fa_dun 0.560 567.533 317.819 p_aa_pp 0.320 -224.707 -71.906 ref 1.000 25.170 25.170 --------------------------------------------------- Total weighted score: -1083.310 protocols.moves.ddGMover: 50 score before mutation: residue -1088.22 fa_atr: -2226.228 fa_rep: 164.170 fa_sol: 1143.758 fa_intra_rep: 3.302 fa_elec: -167.646 pro_close: 2.508 hbond_sr_bb: -39.489 hbond_lr_bb: -168.055 hbond_bb_sc: -51.727 hbond_sc: -35.088 dslf_fa13: -2.963 rama: -21.191 omega: 39.347 fa_dun: 317.819 p_aa_pp: -71.906 ref: 25.170 apps.public.ddg.ddg_monomer: reading in mutfile apps.public.ddg.ddg_monomer: wt is D resnum is 1 and mut is A apps.public.ddg.ddg_monomer: end reading mutations for this apps.public.ddg.ddg_monomer: end reading mutations for this apps.public.ddg.ddg_monomer: size of res_to_mut is: 2 apps.public.ddg.ddg_monomer: testing if wt calc is complete. should be complete! core.scoring.constraints.ConstraintsIO: read constraints from /home/ucbechz/Scratch/20150103_ddg_monomer_8398mutants/input/input.cst core.scoring.constraints.ConstraintsIO: Read in 2879 constraints core.scoring.constraints.ConstraintsIO: read constraints from /home/ucbechz/Scratch/20150103_ddg_monomer_8398mutants/input/input.cst core.scoring.constraints.ConstraintsIO: Read in 2879 constraints core.pack.interaction_graph.interaction_graph_factory: Instantiating PDInteractionGraph core.pack.pack_rotamers: built 24964 rotamers at 442 positions. core.pack.pack_rotamers: IG: 159087848 bytes core.pack.pack_rotamers: packloop: 1 rescore-deltaE: 0.057 seq: A simannealerE: -1613.92 rescoreE: -1613.86 core.pack.pack_rotamers: packloop: 2 rescore-deltaE: 0.056 seq: A simannealerE: -1614.09 rescoreE: -1614.04 core.pack.pack_rotamers: packloop: 3 rescore-deltaE: 0.057 seq: A simannealerE: -1614.03 rescoreE: -1613.98 core.pack.pack_rotamers: packloop: 4 rescore-deltaE: 0.056 seq: A simannealerE: -1614.31 rescoreE: -1614.25 core.pack.pack_rotamers: packloop: 5 rescore-deltaE: 0.055 seq: A simannealerE: -1614.48 rescoreE: -1614.42 core.pack.pack_rotamers: packloop: 6 rescore-deltaE: 0.052 seq: A simannealerE: -1614.27 rescoreE: -1614.22 core.pack.pack_rotamers: packloop: 7 rescore-deltaE: 0.054 seq: A simannealerE: -1610.58 rescoreE: -1610.52 core.pack.pack_rotamers: packloop: 8 rescore-deltaE: 0.059 seq: A simannealerE: -1613.7 rescoreE: -1613.64 core.pack.pack_rotamers: packloop: 9 rescore-deltaE: 0.055 seq: A simannealerE: -1611.86 rescoreE: -1611.81 core.pack.pack_rotamers: packloop: 10 rescore-deltaE: 0.057 seq: A simannealerE: -1613.2 rescoreE: -1613.14 core.pack.pack_rotamers: packloop: 11 rescore-deltaE: 0.056 seq: A simannealerE: -1613.45 rescoreE: -1613.4 core.pack.pack_rotamers: packloop: 12 rescore-deltaE: 0.055 seq: A simannealerE: -1614.5 rescoreE: -1614.44 core.pack.pack_rotamers: packloop: 13 rescore-deltaE: 0.054 seq: A simannealerE: -1614.77 rescoreE: -1614.72 core.pack.pack_rotamers: packloop: 14 rescore-deltaE: 0.056 seq: A simannealerE: -1614.04 rescoreE: -1613.98 core.pack.pack_rotamers: packloop: 15 rescore-deltaE: 0.056 seq: A simannealerE: -1611.77 rescoreE: -1611.71 core.pack.pack_rotamers: packloop: 16 rescore-deltaE: 0.056 seq: A simannealerE: -1613.37 rescoreE: -1613.31 core.pack.pack_rotamers: packloop: 17 rescore-deltaE: 0.055 seq: A simannealerE: -1614.29 rescoreE: -1614.24 core.pack.pack_rotamers: packloop: 18 rescore-deltaE: 0.055 seq: A simannealerE: -1614.32 rescoreE: -1614.26 core.pack.pack_rotamers: packloop: 19 rescore-deltaE: 0.054 seq: A simannealerE: -1613.69 rescoreE: -1613.63 core.pack.pack_rotamers: packloop: 20 rescore-deltaE: 0.059 seq: A simannealerE: -1611.83 rescoreE: -1611.77 core.pack.pack_rotamers: packloop: 21 rescore-deltaE: 0.053 seq: A simannealerE: -1611.54 rescoreE: -1611.49 core.pack.pack_rotamers: packloop: 22 rescore-deltaE: 0.061 seq: A simannealerE: -1612.17 rescoreE: -1612.11 core.pack.pack_rotamers: packloop: 23 rescore-deltaE: 0.055 seq: A simannealerE: -1614.18 rescoreE: -1614.13 core.pack.pack_rotamers: packloop: 24 rescore-deltaE: 0.056 seq: A simannealerE: -1614.43 rescoreE: -1614.37 core.pack.pack_rotamers: packloop: 25 rescore-deltaE: 0.054 seq: A simannealerE: -1612.4 rescoreE: -1612.34 core.pack.pack_rotamers: packloop: 26 rescore-deltaE: 0.057 seq: A simannealerE: -1610.79 rescoreE: -1610.73 core.pack.pack_rotamers: packloop: 27 rescore-deltaE: 0.055 seq: A simannealerE: -1614.03 rescoreE: -1613.98 core.pack.pack_rotamers: packloop: 28 rescore-deltaE: 0.057 seq: A simannealerE: -1613.79 rescoreE: -1613.73 core.pack.pack_rotamers: packloop: 29 rescore-deltaE: 0.054 seq: A simannealerE: -1614.16 rescoreE: -1614.11 core.pack.pack_rotamers: packloop: 30 rescore-deltaE: 0.054 seq: A simannealerE: -1613.58 rescoreE: -1613.53 core.pack.pack_rotamers: packloop: 31 rescore-deltaE: 0.053 seq: A simannealerE: -1614.2 rescoreE: -1614.15 core.pack.pack_rotamers: packloop: 32 rescore-deltaE: 0.054 seq: A simannealerE: -1613.16 rescoreE: -1613.11 core.pack.pack_rotamers: packloop: 33 rescore-deltaE: 0.058 seq: A simannealerE: -1611.19 rescoreE: -1611.13 core.pack.pack_rotamers: packloop: 34 rescore-deltaE: 0.053 seq: A simannealerE: -1613.01 rescoreE: -1612.96 core.pack.pack_rotamers: packloop: 35 rescore-deltaE: 0.059 seq: A simannealerE: -1614.56 rescoreE: -1614.5 core.pack.pack_rotamers: packloop: 36 rescore-deltaE: 0.055 seq: A simannealerE: -1613.13 rescoreE: -1613.07 core.pack.pack_rotamers: packloop: 37 rescore-deltaE: 0.057 seq: A simannealerE: -1614.02 rescoreE: -1613.97 core.pack.pack_rotamers: packloop: 38 rescore-deltaE: 0.057 seq: A simannealerE: -1614.06 rescoreE: -1614 core.pack.pack_rotamers: packloop: 39 rescore-deltaE: 0.057 seq: A simannealerE: -1613.93 rescoreE: -1613.88 core.pack.pack_rotamers: packloop: 40 rescore-deltaE: 0.053 seq: A simannealerE: -1614.48 rescoreE: -1614.43 core.pack.pack_rotamers: packloop: 41 rescore-deltaE: 0.056 seq: A simannealerE: -1614.14 rescoreE: -1614.08 core.pack.pack_rotamers: packloop: 42 rescore-deltaE: 0.055 seq: A simannealerE: -1613.67 rescoreE: -1613.62 core.pack.pack_rotamers: packloop: 43 rescore-deltaE: 0.056 seq: A simannealerE: -1613.15 rescoreE: -1613.09 core.pack.pack_rotamers: packloop: 44 rescore-deltaE: 0.055 seq: A simannealerE: -1613.79 rescoreE: -1613.73 core.pack.pack_rotamers: packloop: 45 rescore-deltaE: 0.054 seq: A simannealerE: -1613.9 rescoreE: -1613.84 core.pack.pack_rotamers: packloop: 46 rescore-deltaE: 0.056 seq: A simannealerE: -1614.54 rescoreE: -1614.48 core.pack.pack_rotamers: packloop: 47 rescore-deltaE: 0.052 seq: A simannealerE: -1614.03 rescoreE: -1613.98 core.pack.pack_rotamers: packloop: 48 rescore-deltaE: 0.055 seq: A simannealerE: -1614.05 rescoreE: -1613.99 core.pack.pack_rotamers: packloop: 49 rescore-deltaE: 0.054 seq: A simannealerE: -1613.51 rescoreE: -1613.46 core.pack.pack_rotamers: packloop: 50 rescore-deltaE: 0.056 seq: A simannealerE: -1613.41 rescoreE: -1613.35 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2826.331 -2261.065 fa_rep 0.440 531.947 234.057 fa_sol 0.750 1546.221 1159.665 fa_intra_rep 0.004 823.583 3.294 fa_elec 0.700 -247.147 -173.003 pro_close 1.000 1.720 1.720 hbond_sr_bb 1.170 -34.168 -39.977 hbond_lr_bb 1.170 -144.199 -168.713 hbond_bb_sc 1.170 -45.018 -52.671 hbond_sc 1.100 -31.719 -34.891 dslf_fa13 1.000 -2.910 -2.910 atom_pair_constraint 1.000 7.974 7.974 rama 0.200 -101.630 -20.326 omega 0.500 63.801 31.900 fa_dun 0.560 547.919 306.835 p_aa_pp 0.320 -228.775 -73.208 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1054.268 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2781.324 -2225.059 fa_rep 0.440 363.501 159.940 fa_sol 0.750 1521.665 1141.249 fa_intra_rep 0.004 825.418 3.302 fa_elec 0.700 -240.690 -168.483 pro_close 1.000 2.589 2.589 hbond_sr_bb 1.170 -33.807 -39.554 hbond_lr_bb 1.170 -143.463 -167.852 hbond_bb_sc 1.170 -44.266 -51.791 hbond_sc 1.100 -32.253 -35.478 dslf_fa13 1.000 -2.743 -2.743 atom_pair_constraint 1.000 3.846 3.846 rama 0.200 -104.667 -20.933 omega 0.500 77.208 38.604 fa_dun 0.560 566.444 317.209 p_aa_pp 0.320 -224.980 -71.994 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1090.098 protocols.moves.ddGMover: [DEBUG] file does not exist. mutant_trajD1A. Creating logfile now. 1 score after mutation: residue D1A -1093.94 fa_atr: -2225.059 fa_rep: 159.940 fa_sol: 1141.249 fa_intra_rep: 3.302 fa_elec: -168.483 pro_close: 2.589 hbond_sr_bb: -39.554 hbond_lr_bb: -167.852 hbond_bb_sc: -51.791 hbond_sc: -35.478 dslf_fa13: -2.743 rama: -20.933 omega: 38.604 fa_dun: 317.209 p_aa_pp: -71.994 ref: 27.050 protocols.moves.ddGMover: round 1 mutate D1A -1093.94 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2824.225 -2259.380 fa_rep 0.440 520.656 229.089 fa_sol 0.750 1543.594 1157.696 fa_intra_rep 0.004 829.020 3.316 fa_elec 0.700 -250.060 -175.042 pro_close 1.000 1.788 1.788 hbond_sr_bb 1.170 -34.194 -40.007 hbond_lr_bb 1.170 -144.082 -168.576 hbond_bb_sc 1.170 -44.890 -52.521 hbond_sc 1.100 -33.554 -36.909 dslf_fa13 1.000 -2.923 -2.923 atom_pair_constraint 1.000 7.485 7.485 rama 0.200 -102.694 -20.539 omega 0.500 65.629 32.814 fa_dun 0.560 548.245 307.017 p_aa_pp 0.320 -228.260 -73.043 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1062.683 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2780.577 -2224.462 fa_rep 0.440 365.868 160.982 fa_sol 0.750 1520.302 1140.227 fa_intra_rep 0.004 830.169 3.321 fa_elec 0.700 -242.383 -169.668 pro_close 1.000 2.601 2.601 hbond_sr_bb 1.170 -33.781 -39.524 hbond_lr_bb 1.170 -143.464 -167.853 hbond_bb_sc 1.170 -44.257 -51.780 hbond_sc 1.100 -33.341 -36.675 dslf_fa13 1.000 -2.746 -2.746 atom_pair_constraint 1.000 3.496 3.496 rama 0.200 -105.958 -21.192 omega 0.500 78.172 39.086 fa_dun 0.560 565.578 316.724 p_aa_pp 0.320 -223.758 -71.603 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1092.018 protocols.moves.ddGMover: 2 score after mutation: residue D1A -1095.51 fa_atr: -2224.462 fa_rep: 160.982 fa_sol: 1140.227 fa_intra_rep: 3.321 fa_elec: -169.668 pro_close: 2.601 hbond_sr_bb: -39.524 hbond_lr_bb: -167.853 hbond_bb_sc: -51.780 hbond_sc: -36.675 dslf_fa13: -2.746 rama: -21.192 omega: 39.086 fa_dun: 316.724 p_aa_pp: -71.603 ref: 27.050 protocols.moves.ddGMover: round 2 mutate D1A -1095.51 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2825.548 -2260.439 fa_rep 0.440 519.214 228.454 fa_sol 0.750 1544.815 1158.612 fa_intra_rep 0.004 826.312 3.305 fa_elec 0.700 -248.022 -173.616 pro_close 1.000 1.782 1.782 hbond_sr_bb 1.170 -34.135 -39.938 hbond_lr_bb 1.170 -144.032 -168.517 hbond_bb_sc 1.170 -44.990 -52.638 hbond_sc 1.100 -32.702 -35.972 dslf_fa13 1.000 -2.912 -2.912 atom_pair_constraint 1.000 7.791 7.791 rama 0.200 -101.849 -20.370 omega 0.500 64.263 32.132 fa_dun 0.560 546.851 306.237 p_aa_pp 0.320 -228.541 -73.133 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1062.172 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2781.938 -2225.550 fa_rep 0.440 364.511 160.385 fa_sol 0.750 1521.556 1141.167 fa_intra_rep 0.004 825.700 3.303 fa_elec 0.700 -241.339 -168.938 pro_close 1.000 2.607 2.607 hbond_sr_bb 1.170 -33.741 -39.477 hbond_lr_bb 1.170 -143.484 -167.876 hbond_bb_sc 1.170 -44.139 -51.643 hbond_sc 1.100 -33.266 -36.593 dslf_fa13 1.000 -2.743 -2.743 atom_pair_constraint 1.000 3.762 3.762 rama 0.200 -104.944 -20.989 omega 0.500 77.259 38.629 fa_dun 0.560 564.703 316.233 p_aa_pp 0.320 -224.562 -71.860 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1092.533 protocols.moves.ddGMover: 3 score after mutation: residue D1A -1096.29 fa_atr: -2225.550 fa_rep: 160.385 fa_sol: 1141.167 fa_intra_rep: 3.303 fa_elec: -168.938 pro_close: 2.607 hbond_sr_bb: -39.477 hbond_lr_bb: -167.876 hbond_bb_sc: -51.643 hbond_sc: -36.593 dslf_fa13: -2.743 rama: -20.989 omega: 38.629 fa_dun: 316.233 p_aa_pp: -71.860 ref: 27.050 protocols.moves.ddGMover: round 3 mutate D1A -1096.29 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2821.983 -2257.586 fa_rep 0.440 518.925 228.327 fa_sol 0.750 1540.453 1155.340 fa_intra_rep 0.004 825.530 3.302 fa_elec 0.700 -246.299 -172.410 pro_close 1.000 1.781 1.781 hbond_sr_bb 1.170 -34.212 -40.028 hbond_lr_bb 1.170 -143.979 -168.456 hbond_bb_sc 1.170 -45.113 -52.782 hbond_sc 1.100 -30.104 -33.114 dslf_fa13 1.000 -2.916 -2.916 atom_pair_constraint 1.000 7.870 7.870 rama 0.200 -101.972 -20.394 omega 0.500 64.055 32.028 fa_dun 0.560 547.731 306.730 p_aa_pp 0.320 -228.953 -73.265 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1058.525 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2778.528 -2222.822 fa_rep 0.440 363.712 160.033 fa_sol 0.750 1517.088 1137.816 fa_intra_rep 0.004 825.655 3.303 fa_elec 0.700 -238.362 -166.853 pro_close 1.000 2.600 2.600 hbond_sr_bb 1.170 -33.811 -39.559 hbond_lr_bb 1.170 -143.365 -167.737 hbond_bb_sc 1.170 -44.349 -51.888 hbond_sc 1.100 -30.885 -33.974 dslf_fa13 1.000 -2.742 -2.742 atom_pair_constraint 1.000 3.904 3.904 rama 0.200 -105.020 -21.004 omega 0.500 76.983 38.492 fa_dun 0.560 564.774 316.273 p_aa_pp 0.320 -224.867 -71.957 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1089.065 protocols.moves.ddGMover: 4 score after mutation: residue D1A -1092.97 fa_atr: -2222.822 fa_rep: 160.033 fa_sol: 1137.816 fa_intra_rep: 3.303 fa_elec: -166.853 pro_close: 2.600 hbond_sr_bb: -39.559 hbond_lr_bb: -167.737 hbond_bb_sc: -51.888 hbond_sc: -33.974 dslf_fa13: -2.742 rama: -21.004 omega: 38.492 fa_dun: 316.273 p_aa_pp: -71.957 ref: 27.050 protocols.moves.ddGMover: round 4 mutate D1A -1092.97 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2825.905 -2260.724 fa_rep 0.440 516.672 227.335 fa_sol 0.750 1545.839 1159.379 fa_intra_rep 0.004 823.053 3.292 fa_elec 0.700 -246.979 -172.885 pro_close 1.000 1.782 1.782 hbond_sr_bb 1.170 -34.181 -39.991 hbond_lr_bb 1.170 -144.081 -168.574 hbond_bb_sc 1.170 -45.067 -52.728 hbond_sc 1.100 -33.123 -36.435 dslf_fa13 1.000 -2.915 -2.915 atom_pair_constraint 1.000 7.730 7.730 rama 0.200 -101.790 -20.358 omega 0.500 64.405 32.203 fa_dun 0.560 547.485 306.592 p_aa_pp 0.320 -228.429 -73.097 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1062.344 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2782.461 -2225.969 fa_rep 0.440 363.259 159.834 fa_sol 0.750 1522.657 1141.993 fa_intra_rep 0.004 826.507 3.306 fa_elec 0.700 -240.797 -168.558 pro_close 1.000 2.609 2.609 hbond_sr_bb 1.170 -33.753 -39.491 hbond_lr_bb 1.170 -143.473 -167.863 hbond_bb_sc 1.170 -44.348 -51.888 hbond_sc 1.100 -32.900 -36.189 dslf_fa13 1.000 -2.742 -2.742 atom_pair_constraint 1.000 3.752 3.752 rama 0.200 -104.848 -20.970 omega 0.500 77.359 38.680 fa_dun 0.560 564.680 316.221 p_aa_pp 0.320 -224.525 -71.848 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1092.072 protocols.moves.ddGMover: 5 score after mutation: residue D1A -1095.82 fa_atr: -2225.969 fa_rep: 159.834 fa_sol: 1141.993 fa_intra_rep: 3.306 fa_elec: -168.558 pro_close: 2.609 hbond_sr_bb: -39.491 hbond_lr_bb: -167.863 hbond_bb_sc: -51.888 hbond_sc: -36.189 dslf_fa13: -2.742 rama: -20.970 omega: 38.680 fa_dun: 316.221 p_aa_pp: -71.848 ref: 27.050 protocols.moves.ddGMover: round 5 mutate D1A -1095.82 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2824.016 -2259.213 fa_rep 0.440 535.698 235.707 fa_sol 0.750 1542.593 1156.945 fa_intra_rep 0.004 822.210 3.289 fa_elec 0.700 -247.683 -173.378 pro_close 1.000 1.715 1.715 hbond_sr_bb 1.170 -34.274 -40.100 hbond_lr_bb 1.170 -144.177 -168.687 hbond_bb_sc 1.170 -44.764 -52.374 hbond_sc 1.100 -30.742 -33.817 dslf_fa13 1.000 -2.907 -2.907 atom_pair_constraint 1.000 8.245 8.245 rama 0.200 -101.082 -20.216 omega 0.500 63.595 31.797 fa_dun 0.560 547.283 306.479 p_aa_pp 0.320 -228.942 -73.261 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1052.728 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2780.236 -2224.189 fa_rep 0.440 363.555 159.964 fa_sol 0.750 1518.978 1139.234 fa_intra_rep 0.004 823.406 3.294 fa_elec 0.700 -238.347 -166.843 pro_close 1.000 2.587 2.587 hbond_sr_bb 1.170 -33.828 -39.578 hbond_lr_bb 1.170 -143.468 -167.857 hbond_bb_sc 1.170 -44.177 -51.687 hbond_sc 1.100 -30.395 -33.434 dslf_fa13 1.000 -2.750 -2.750 atom_pair_constraint 1.000 3.935 3.935 rama 0.200 -104.934 -20.987 omega 0.500 76.820 38.410 fa_dun 0.560 564.591 316.171 p_aa_pp 0.320 -224.303 -71.777 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1088.458 protocols.moves.ddGMover: 6 score after mutation: residue D1A -1092.39 fa_atr: -2224.189 fa_rep: 159.964 fa_sol: 1139.234 fa_intra_rep: 3.294 fa_elec: -166.843 pro_close: 2.587 hbond_sr_bb: -39.578 hbond_lr_bb: -167.857 hbond_bb_sc: -51.687 hbond_sc: -33.434 dslf_fa13: -2.750 rama: -20.987 omega: 38.410 fa_dun: 316.171 p_aa_pp: -71.777 ref: 27.050 protocols.moves.ddGMover: round 6 mutate D1A -1092.39 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2826.714 -2261.371 fa_rep 0.440 548.439 241.313 fa_sol 0.750 1548.951 1161.713 fa_intra_rep 0.004 831.477 3.326 fa_elec 0.700 -247.962 -173.573 pro_close 1.000 1.675 1.675 hbond_sr_bb 1.170 -34.256 -40.080 hbond_lr_bb 1.170 -144.096 -168.592 hbond_bb_sc 1.170 -43.956 -51.428 hbond_sc 1.100 -33.559 -36.915 dslf_fa13 1.000 -3.015 -3.015 atom_pair_constraint 1.000 8.710 8.710 rama 0.200 -102.905 -20.581 omega 0.500 64.012 32.006 fa_dun 0.560 543.969 304.622 p_aa_pp 0.320 -227.600 -72.832 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1047.972 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2781.493 -2225.194 fa_rep 0.440 371.025 163.251 fa_sol 0.750 1524.712 1143.534 fa_intra_rep 0.004 830.766 3.323 fa_elec 0.700 -239.546 -167.682 pro_close 1.000 2.484 2.484 hbond_sr_bb 1.170 -33.785 -39.528 hbond_lr_bb 1.170 -143.431 -167.815 hbond_bb_sc 1.170 -43.187 -50.529 hbond_sc 1.100 -32.951 -36.246 dslf_fa13 1.000 -2.935 -2.935 atom_pair_constraint 1.000 5.036 5.036 rama 0.200 -106.214 -21.243 omega 0.500 78.345 39.172 fa_dun 0.560 562.047 314.746 p_aa_pp 0.320 -223.185 -71.419 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1083.994 protocols.moves.ddGMover: 7 score after mutation: residue D1A -1089.03 fa_atr: -2225.194 fa_rep: 163.251 fa_sol: 1143.534 fa_intra_rep: 3.323 fa_elec: -167.682 pro_close: 2.484 hbond_sr_bb: -39.528 hbond_lr_bb: -167.815 hbond_bb_sc: -50.529 hbond_sc: -36.246 dslf_fa13: -2.935 rama: -21.243 omega: 39.172 fa_dun: 314.746 p_aa_pp: -71.419 ref: 27.050 protocols.moves.ddGMover: round 7 mutate D1A -1089.03 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2817.930 -2254.344 fa_rep 0.440 517.797 227.830 fa_sol 0.750 1537.913 1153.434 fa_intra_rep 0.004 828.122 3.312 fa_elec 0.700 -245.711 -171.998 pro_close 1.000 1.759 1.759 hbond_sr_bb 1.170 -34.202 -40.017 hbond_lr_bb 1.170 -143.916 -168.382 hbond_bb_sc 1.170 -44.319 -51.853 hbond_sc 1.100 -31.997 -35.197 dslf_fa13 1.000 -2.909 -2.909 atom_pair_constraint 1.000 8.188 8.188 rama 0.200 -101.823 -20.365 omega 0.500 63.939 31.970 fa_dun 0.560 547.091 306.371 p_aa_pp 0.320 -228.146 -73.007 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1058.156 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2774.434 -2219.547 fa_rep 0.440 362.834 159.647 fa_sol 0.750 1514.662 1135.997 fa_intra_rep 0.004 829.303 3.317 fa_elec 0.700 -237.345 -166.142 pro_close 1.000 2.586 2.586 hbond_sr_bb 1.170 -33.804 -39.550 hbond_lr_bb 1.170 -143.228 -167.577 hbond_bb_sc 1.170 -43.287 -50.646 hbond_sc 1.100 -31.725 -34.897 dslf_fa13 1.000 -2.736 -2.736 atom_pair_constraint 1.000 4.012 4.012 rama 0.200 -104.498 -20.900 omega 0.500 76.625 38.313 fa_dun 0.560 563.196 315.390 p_aa_pp 0.320 -224.064 -71.701 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1087.385 protocols.moves.ddGMover: 8 score after mutation: residue D1A -1091.4 fa_atr: -2219.547 fa_rep: 159.647 fa_sol: 1135.997 fa_intra_rep: 3.317 fa_elec: -166.142 pro_close: 2.586 hbond_sr_bb: -39.550 hbond_lr_bb: -167.577 hbond_bb_sc: -50.646 hbond_sc: -34.897 dslf_fa13: -2.736 rama: -20.900 omega: 38.313 fa_dun: 315.390 p_aa_pp: -71.701 ref: 27.050 protocols.moves.ddGMover: round 8 mutate D1A -1091.4 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2816.798 -2253.438 fa_rep 0.440 526.777 231.782 fa_sol 0.750 1534.380 1150.785 fa_intra_rep 0.004 825.584 3.302 fa_elec 0.700 -241.693 -169.185 pro_close 1.000 1.691 1.691 hbond_sr_bb 1.170 -34.209 -40.024 hbond_lr_bb 1.170 -143.883 -168.343 hbond_bb_sc 1.170 -44.203 -51.717 hbond_sc 1.100 -30.655 -33.721 dslf_fa13 1.000 -3.016 -3.016 atom_pair_constraint 1.000 8.719 8.719 rama 0.200 -102.224 -20.445 omega 0.500 64.833 32.416 fa_dun 0.560 546.348 305.955 p_aa_pp 0.320 -228.476 -73.112 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1051.302 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2772.590 -2218.072 fa_rep 0.440 367.894 161.873 fa_sol 0.750 1510.759 1133.070 fa_intra_rep 0.004 827.613 3.310 fa_elec 0.700 -233.105 -163.173 pro_close 1.000 2.476 2.476 hbond_sr_bb 1.170 -33.807 -39.554 hbond_lr_bb 1.170 -143.307 -167.669 hbond_bb_sc 1.170 -43.131 -50.464 hbond_sc 1.100 -30.471 -33.518 dslf_fa13 1.000 -2.914 -2.914 atom_pair_constraint 1.000 5.286 5.286 rama 0.200 -105.823 -21.165 omega 0.500 78.226 39.113 fa_dun 0.560 563.020 315.291 p_aa_pp 0.320 -223.940 -71.661 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1080.721 protocols.moves.ddGMover: 9 score after mutation: residue D1A -1086.01 fa_atr: -2218.072 fa_rep: 161.873 fa_sol: 1133.070 fa_intra_rep: 3.310 fa_elec: -163.173 pro_close: 2.476 hbond_sr_bb: -39.554 hbond_lr_bb: -167.669 hbond_bb_sc: -50.464 hbond_sc: -33.518 dslf_fa13: -2.914 rama: -21.165 omega: 39.113 fa_dun: 315.291 p_aa_pp: -71.661 ref: 27.050 protocols.moves.ddGMover: round 9 mutate D1A -1086.01 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2818.988 -2255.191 fa_rep 0.440 529.989 233.195 fa_sol 0.750 1535.864 1151.898 fa_intra_rep 0.004 826.029 3.304 fa_elec 0.700 -242.748 -169.924 pro_close 1.000 1.763 1.763 hbond_sr_bb 1.170 -34.190 -40.002 hbond_lr_bb 1.170 -144.053 -168.543 hbond_bb_sc 1.170 -43.240 -50.591 hbond_sc 1.100 -32.105 -35.315 dslf_fa13 1.000 -2.913 -2.913 atom_pair_constraint 1.000 8.519 8.519 rama 0.200 -101.855 -20.371 omega 0.500 63.012 31.506 fa_dun 0.560 548.816 307.337 p_aa_pp 0.320 -228.187 -73.020 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1051.297 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2775.131 -2220.105 fa_rep 0.440 363.950 160.138 fa_sol 0.750 1512.385 1134.289 fa_intra_rep 0.004 827.235 3.309 fa_elec 0.700 -234.351 -164.045 pro_close 1.000 2.606 2.606 hbond_sr_bb 1.170 -33.730 -39.464 hbond_lr_bb 1.170 -143.443 -167.828 hbond_bb_sc 1.170 -42.239 -49.420 hbond_sc 1.100 -31.509 -34.660 dslf_fa13 1.000 -2.734 -2.734 atom_pair_constraint 1.000 4.108 4.108 rama 0.200 -104.848 -20.970 omega 0.500 76.491 38.246 fa_dun 0.560 565.042 316.423 p_aa_pp 0.320 -224.347 -71.791 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1084.848 protocols.moves.ddGMover: 10 score after mutation: residue D1A -1088.96 fa_atr: -2220.105 fa_rep: 160.138 fa_sol: 1134.289 fa_intra_rep: 3.309 fa_elec: -164.045 pro_close: 2.606 hbond_sr_bb: -39.464 hbond_lr_bb: -167.828 hbond_bb_sc: -49.420 hbond_sc: -34.660 dslf_fa13: -2.734 rama: -20.970 omega: 38.246 fa_dun: 316.423 p_aa_pp: -71.791 ref: 27.050 protocols.moves.ddGMover: round 10 mutate D1A -1088.96 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2820.897 -2256.717 fa_rep 0.440 517.672 227.776 fa_sol 0.750 1540.438 1155.329 fa_intra_rep 0.004 830.631 3.323 fa_elec 0.700 -242.322 -169.625 pro_close 1.000 1.790 1.790 hbond_sr_bb 1.170 -34.184 -39.996 hbond_lr_bb 1.170 -144.058 -168.547 hbond_bb_sc 1.170 -43.177 -50.517 hbond_sc 1.100 -32.509 -35.760 dslf_fa13 1.000 -2.913 -2.913 atom_pair_constraint 1.000 8.043 8.043 rama 0.200 -102.623 -20.525 omega 0.500 63.892 31.946 fa_dun 0.560 544.712 305.039 p_aa_pp 0.320 -227.310 -72.739 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1057.045 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2777.532 -2222.026 fa_rep 0.440 363.284 159.845 fa_sol 0.750 1517.582 1138.187 fa_intra_rep 0.004 832.034 3.328 fa_elec 0.700 -234.889 -164.422 pro_close 1.000 2.607 2.607 hbond_sr_bb 1.170 -33.772 -39.514 hbond_lr_bb 1.170 -143.407 -167.786 hbond_bb_sc 1.170 -42.315 -49.509 hbond_sc 1.100 -32.031 -35.235 dslf_fa13 1.000 -2.734 -2.734 atom_pair_constraint 1.000 3.962 3.962 rama 0.200 -105.380 -21.076 omega 0.500 76.721 38.360 fa_dun 0.560 561.397 314.382 p_aa_pp 0.320 -223.419 -71.494 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1086.073 protocols.moves.ddGMover: 11 score after mutation: residue D1A -1090.04 fa_atr: -2222.026 fa_rep: 159.845 fa_sol: 1138.187 fa_intra_rep: 3.328 fa_elec: -164.422 pro_close: 2.607 hbond_sr_bb: -39.514 hbond_lr_bb: -167.786 hbond_bb_sc: -49.509 hbond_sc: -35.235 dslf_fa13: -2.734 rama: -21.076 omega: 38.360 fa_dun: 314.382 p_aa_pp: -71.494 ref: 27.050 protocols.moves.ddGMover: round 11 mutate D1A -1090.04 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2825.220 -2260.176 fa_rep 0.440 544.321 239.501 fa_sol 0.750 1543.750 1157.812 fa_intra_rep 0.004 824.022 3.296 fa_elec 0.700 -251.272 -175.890 pro_close 1.000 1.727 1.727 hbond_sr_bb 1.170 -34.260 -40.084 hbond_lr_bb 1.170 -144.296 -168.827 hbond_bb_sc 1.170 -44.782 -52.395 hbond_sc 1.100 -32.436 -35.679 dslf_fa13 1.000 -2.914 -2.914 atom_pair_constraint 1.000 8.246 8.246 rama 0.200 -101.131 -20.226 omega 0.500 64.151 32.075 fa_dun 0.560 549.280 307.597 p_aa_pp 0.320 -228.897 -73.247 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1052.134 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2780.949 -2224.760 fa_rep 0.440 364.171 160.235 fa_sol 0.750 1519.517 1139.638 fa_intra_rep 0.004 824.729 3.299 fa_elec 0.700 -241.006 -168.704 pro_close 1.000 2.608 2.608 hbond_sr_bb 1.170 -33.839 -39.591 hbond_lr_bb 1.170 -143.450 -167.837 hbond_bb_sc 1.170 -44.361 -51.902 hbond_sc 1.100 -32.416 -35.658 dslf_fa13 1.000 -2.748 -2.748 atom_pair_constraint 1.000 3.669 3.669 rama 0.200 -104.848 -20.970 omega 0.500 77.696 38.848 fa_dun 0.560 567.816 317.977 p_aa_pp 0.320 -224.508 -71.842 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1090.687 protocols.moves.ddGMover: 12 score after mutation: residue D1A -1094.36 fa_atr: -2224.760 fa_rep: 160.235 fa_sol: 1139.638 fa_intra_rep: 3.299 fa_elec: -168.704 pro_close: 2.608 hbond_sr_bb: -39.591 hbond_lr_bb: -167.837 hbond_bb_sc: -51.902 hbond_sc: -35.658 dslf_fa13: -2.748 rama: -20.970 omega: 38.848 fa_dun: 317.977 p_aa_pp: -71.842 ref: 27.050 protocols.moves.ddGMover: round 12 mutate D1A -1094.36 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2826.022 -2260.818 fa_rep 0.440 526.936 231.852 fa_sol 0.750 1546.062 1159.547 fa_intra_rep 0.004 826.071 3.304 fa_elec 0.700 -249.148 -174.404 pro_close 1.000 1.738 1.738 hbond_sr_bb 1.170 -34.211 -40.027 hbond_lr_bb 1.170 -144.161 -168.668 hbond_bb_sc 1.170 -44.892 -52.524 hbond_sc 1.100 -33.470 -36.817 dslf_fa13 1.000 -2.915 -2.915 atom_pair_constraint 1.000 7.839 7.839 rama 0.200 -102.163 -20.433 omega 0.500 64.101 32.051 fa_dun 0.560 547.953 306.854 p_aa_pp 0.320 -228.426 -73.096 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1059.468 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2782.464 -2225.971 fa_rep 0.440 363.314 159.858 fa_sol 0.750 1522.611 1141.958 fa_intra_rep 0.004 827.290 3.309 fa_elec 0.700 -241.150 -168.805 pro_close 1.000 2.600 2.600 hbond_sr_bb 1.170 -33.787 -39.531 hbond_lr_bb 1.170 -143.442 -167.827 hbond_bb_sc 1.170 -44.214 -51.730 hbond_sc 1.100 -33.068 -36.375 dslf_fa13 1.000 -2.742 -2.742 atom_pair_constraint 1.000 3.685 3.685 rama 0.200 -104.899 -20.980 omega 0.500 77.566 38.783 fa_dun 0.560 565.063 316.435 p_aa_pp 0.320 -224.556 -71.858 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1092.141 protocols.moves.ddGMover: 13 score after mutation: residue D1A -1095.83 fa_atr: -2225.971 fa_rep: 159.858 fa_sol: 1141.958 fa_intra_rep: 3.309 fa_elec: -168.805 pro_close: 2.600 hbond_sr_bb: -39.531 hbond_lr_bb: -167.827 hbond_bb_sc: -51.730 hbond_sc: -36.375 dslf_fa13: -2.742 rama: -20.980 omega: 38.783 fa_dun: 316.435 p_aa_pp: -71.858 ref: 27.050 protocols.moves.ddGMover: round 13 mutate D1A -1095.83 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2827.446 -2261.957 fa_rep 0.440 517.711 227.793 fa_sol 0.750 1547.958 1160.968 fa_intra_rep 0.004 821.550 3.286 fa_elec 0.700 -246.775 -172.743 pro_close 1.000 1.782 1.782 hbond_sr_bb 1.170 -34.216 -40.033 hbond_lr_bb 1.170 -144.049 -168.538 hbond_bb_sc 1.170 -45.034 -52.690 hbond_sc 1.100 -32.844 -36.128 dslf_fa13 1.000 -2.916 -2.916 atom_pair_constraint 1.000 7.755 7.755 rama 0.200 -101.570 -20.314 omega 0.500 64.254 32.127 fa_dun 0.560 547.185 306.424 p_aa_pp 0.320 -228.378 -73.081 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1061.216 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2783.838 -2227.070 fa_rep 0.440 363.667 160.013 fa_sol 0.750 1524.558 1143.419 fa_intra_rep 0.004 823.357 3.293 fa_elec 0.700 -241.041 -168.729 pro_close 1.000 2.611 2.611 hbond_sr_bb 1.170 -33.789 -39.534 hbond_lr_bb 1.170 -143.433 -167.817 hbond_bb_sc 1.170 -44.230 -51.749 hbond_sc 1.100 -33.503 -36.854 dslf_fa13 1.000 -2.754 -2.754 atom_pair_constraint 1.000 3.722 3.722 rama 0.200 -104.641 -20.928 omega 0.500 77.178 38.589 fa_dun 0.560 565.479 316.668 p_aa_pp 0.320 -224.499 -71.840 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1091.907 protocols.moves.ddGMover: 14 score after mutation: residue D1A -1095.63 fa_atr: -2227.070 fa_rep: 160.013 fa_sol: 1143.419 fa_intra_rep: 3.293 fa_elec: -168.729 pro_close: 2.611 hbond_sr_bb: -39.534 hbond_lr_bb: -167.817 hbond_bb_sc: -51.749 hbond_sc: -36.854 dslf_fa13: -2.754 rama: -20.928 omega: 38.589 fa_dun: 316.668 p_aa_pp: -71.840 ref: 27.050 protocols.moves.ddGMover: round 14 mutate D1A -1095.63 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2820.739 -2256.591 fa_rep 0.440 537.644 236.563 fa_sol 0.750 1540.033 1155.025 fa_intra_rep 0.004 827.133 3.309 fa_elec 0.700 -244.792 -171.354 pro_close 1.000 1.631 1.631 hbond_sr_bb 1.170 -34.199 -40.013 hbond_lr_bb 1.170 -144.084 -168.579 hbond_bb_sc 1.170 -43.995 -51.474 hbond_sc 1.100 -33.044 -36.349 dslf_fa13 1.000 -3.021 -3.021 atom_pair_constraint 1.000 8.618 8.618 rama 0.200 -102.477 -20.495 omega 0.500 64.584 32.292 fa_dun 0.560 546.074 305.801 p_aa_pp 0.320 -228.083 -72.986 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1050.573 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2776.208 -2220.967 fa_rep 0.440 367.887 161.870 fa_sol 0.750 1516.094 1137.071 fa_intra_rep 0.004 828.060 3.312 fa_elec 0.700 -237.268 -166.087 pro_close 1.000 2.453 2.453 hbond_sr_bb 1.170 -33.767 -39.507 hbond_lr_bb 1.170 -143.351 -167.721 hbond_bb_sc 1.170 -43.104 -50.432 hbond_sc 1.100 -32.663 -35.930 dslf_fa13 1.000 -2.915 -2.915 atom_pair_constraint 1.000 5.028 5.028 rama 0.200 -106.100 -21.220 omega 0.500 78.774 39.387 fa_dun 0.560 563.070 315.319 p_aa_pp 0.320 -223.658 -71.571 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1084.859 protocols.moves.ddGMover: 15 score after mutation: residue D1A -1089.89 fa_atr: -2220.967 fa_rep: 161.870 fa_sol: 1137.071 fa_intra_rep: 3.312 fa_elec: -166.087 pro_close: 2.453 hbond_sr_bb: -39.507 hbond_lr_bb: -167.721 hbond_bb_sc: -50.432 hbond_sc: -35.930 dslf_fa13: -2.915 rama: -21.220 omega: 39.387 fa_dun: 315.319 p_aa_pp: -71.571 ref: 27.050 protocols.moves.ddGMover: round 15 mutate D1A -1089.89 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2821.997 -2257.597 fa_rep 0.440 538.941 237.134 fa_sol 0.750 1539.668 1154.751 fa_intra_rep 0.004 825.805 3.303 fa_elec 0.700 -244.878 -171.415 pro_close 1.000 1.749 1.749 hbond_sr_bb 1.170 -34.266 -40.091 hbond_lr_bb 1.170 -144.162 -168.670 hbond_bb_sc 1.170 -43.973 -51.448 hbond_sc 1.100 -31.035 -34.139 dslf_fa13 1.000 -2.917 -2.917 atom_pair_constraint 1.000 8.298 8.298 rama 0.200 -101.502 -20.300 omega 0.500 63.042 31.521 fa_dun 0.560 547.138 306.397 p_aa_pp 0.320 -228.501 -73.120 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1049.494 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2778.320 -2222.656 fa_rep 0.440 364.321 160.301 fa_sol 0.750 1516.379 1137.284 fa_intra_rep 0.004 826.656 3.307 fa_elec 0.700 -235.896 -165.127 pro_close 1.000 2.607 2.607 hbond_sr_bb 1.170 -33.809 -39.556 hbond_lr_bb 1.170 -143.469 -167.858 hbond_bb_sc 1.170 -43.333 -50.700 hbond_sc 1.100 -30.330 -33.363 dslf_fa13 1.000 -2.744 -2.744 atom_pair_constraint 1.000 4.016 4.016 rama 0.200 -104.771 -20.954 omega 0.500 76.765 38.383 fa_dun 0.560 564.481 316.109 p_aa_pp 0.320 -224.614 -71.876 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1085.779 protocols.moves.ddGMover: 16 score after mutation: residue D1A -1089.8 fa_atr: -2222.656 fa_rep: 160.301 fa_sol: 1137.284 fa_intra_rep: 3.307 fa_elec: -165.127 pro_close: 2.607 hbond_sr_bb: -39.556 hbond_lr_bb: -167.858 hbond_bb_sc: -50.700 hbond_sc: -33.363 dslf_fa13: -2.744 rama: -20.954 omega: 38.383 fa_dun: 316.109 p_aa_pp: -71.876 ref: 27.050 protocols.moves.ddGMover: round 16 mutate D1A -1089.8 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2821.988 -2257.590 fa_rep 0.440 517.932 227.890 fa_sol 0.750 1540.534 1155.400 fa_intra_rep 0.004 823.177 3.293 fa_elec 0.700 -245.213 -171.649 pro_close 1.000 1.778 1.778 hbond_sr_bb 1.170 -34.210 -40.026 hbond_lr_bb 1.170 -144.034 -168.519 hbond_bb_sc 1.170 -45.110 -52.778 hbond_sc 1.100 -31.110 -34.221 dslf_fa13 1.000 -2.922 -2.922 atom_pair_constraint 1.000 7.946 7.946 rama 0.200 -101.799 -20.360 omega 0.500 64.060 32.030 fa_dun 0.560 548.522 307.173 p_aa_pp 0.320 -229.100 -73.312 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1058.819 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2778.566 -2222.852 fa_rep 0.440 363.393 159.893 fa_sol 0.750 1517.113 1137.835 fa_intra_rep 0.004 824.083 3.296 fa_elec 0.700 -236.789 -165.752 pro_close 1.000 2.599 2.599 hbond_sr_bb 1.170 -33.821 -39.570 hbond_lr_bb 1.170 -143.431 -167.815 hbond_bb_sc 1.170 -44.357 -51.898 hbond_sc 1.100 -30.841 -33.925 dslf_fa13 1.000 -2.749 -2.749 atom_pair_constraint 1.000 3.932 3.932 rama 0.200 -104.698 -20.940 omega 0.500 76.935 38.468 fa_dun 0.560 564.796 316.286 p_aa_pp 0.320 -224.802 -71.937 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1088.079 protocols.moves.ddGMover: 17 score after mutation: residue D1A -1092.01 fa_atr: -2222.852 fa_rep: 159.893 fa_sol: 1137.835 fa_intra_rep: 3.296 fa_elec: -165.752 pro_close: 2.599 hbond_sr_bb: -39.570 hbond_lr_bb: -167.815 hbond_bb_sc: -51.898 hbond_sc: -33.925 dslf_fa13: -2.749 rama: -20.940 omega: 38.468 fa_dun: 316.286 p_aa_pp: -71.937 ref: 27.050 protocols.moves.ddGMover: round 17 mutate D1A -1092.01 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2822.252 -2257.802 fa_rep 0.440 519.339 228.509 fa_sol 0.750 1540.631 1155.473 fa_intra_rep 0.004 821.158 3.285 fa_elec 0.700 -244.731 -171.312 pro_close 1.000 1.775 1.775 hbond_sr_bb 1.170 -34.252 -40.075 hbond_lr_bb 1.170 -144.040 -168.527 hbond_bb_sc 1.170 -45.107 -52.775 hbond_sc 1.100 -30.218 -33.240 dslf_fa13 1.000 -2.917 -2.917 atom_pair_constraint 1.000 7.957 7.957 rama 0.200 -101.571 -20.314 omega 0.500 63.904 31.952 fa_dun 0.560 547.655 306.687 p_aa_pp 0.320 -228.731 -73.194 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1057.467 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2778.797 -2223.038 fa_rep 0.440 363.438 159.913 fa_sol 0.750 1517.319 1137.990 fa_intra_rep 0.004 821.115 3.284 fa_elec 0.700 -236.648 -165.654 pro_close 1.000 2.606 2.606 hbond_sr_bb 1.170 -33.858 -39.614 hbond_lr_bb 1.170 -143.420 -167.802 hbond_bb_sc 1.170 -44.330 -51.866 hbond_sc 1.100 -30.859 -33.945 dslf_fa13 1.000 -2.744 -2.744 atom_pair_constraint 1.000 3.942 3.942 rama 0.200 -104.633 -20.927 omega 0.500 76.885 38.442 fa_dun 0.560 564.840 316.310 p_aa_pp 0.320 -224.656 -71.890 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1087.942 protocols.moves.ddGMover: 18 score after mutation: residue D1A -1091.88 fa_atr: -2223.038 fa_rep: 159.913 fa_sol: 1137.990 fa_intra_rep: 3.284 fa_elec: -165.654 pro_close: 2.606 hbond_sr_bb: -39.614 hbond_lr_bb: -167.802 hbond_bb_sc: -51.866 hbond_sc: -33.945 dslf_fa13: -2.744 rama: -20.927 omega: 38.442 fa_dun: 316.310 p_aa_pp: -71.890 ref: 27.050 protocols.moves.ddGMover: round 18 mutate D1A -1091.88 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2826.770 -2261.416 fa_rep 0.440 519.591 228.620 fa_sol 0.750 1548.190 1161.143 fa_intra_rep 0.004 830.656 3.323 fa_elec 0.700 -251.966 -176.376 pro_close 1.000 1.760 1.760 hbond_sr_bb 1.170 -34.208 -40.023 hbond_lr_bb 1.170 -144.107 -168.605 hbond_bb_sc 1.170 -45.122 -52.793 hbond_sc 1.100 -33.504 -36.854 dslf_fa13 1.000 -2.918 -2.918 atom_pair_constraint 1.000 7.551 7.551 rama 0.200 -102.589 -20.518 omega 0.500 64.576 32.288 fa_dun 0.560 547.137 306.397 p_aa_pp 0.320 -227.856 -72.914 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1064.286 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2783.128 -2226.502 fa_rep 0.440 366.837 161.408 fa_sol 0.750 1525.064 1143.798 fa_intra_rep 0.004 831.837 3.327 fa_elec 0.700 -244.457 -171.120 pro_close 1.000 2.670 2.670 hbond_sr_bb 1.170 -33.833 -39.585 hbond_lr_bb 1.170 -143.616 -168.030 hbond_bb_sc 1.170 -44.246 -51.767 hbond_sc 1.100 -33.227 -36.549 dslf_fa13 1.000 -2.784 -2.784 atom_pair_constraint 1.000 3.562 3.562 rama 0.200 -105.362 -21.072 omega 0.500 76.917 38.459 fa_dun 0.560 563.781 315.717 p_aa_pp 0.320 -224.213 -71.748 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1093.167 protocols.moves.ddGMover: 19 score after mutation: residue D1A -1096.73 fa_atr: -2226.502 fa_rep: 161.408 fa_sol: 1143.798 fa_intra_rep: 3.327 fa_elec: -171.120 pro_close: 2.670 hbond_sr_bb: -39.585 hbond_lr_bb: -168.030 hbond_bb_sc: -51.767 hbond_sc: -36.549 dslf_fa13: -2.784 rama: -21.072 omega: 38.459 fa_dun: 315.717 p_aa_pp: -71.748 ref: 27.050 protocols.moves.ddGMover: round 19 mutate D1A -1096.73 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2824.652 -2259.721 fa_rep 0.440 529.908 233.160 fa_sol 0.750 1544.641 1158.480 fa_intra_rep 0.004 824.489 3.298 fa_elec 0.700 -246.542 -172.580 pro_close 1.000 1.692 1.692 hbond_sr_bb 1.170 -34.192 -40.005 hbond_lr_bb 1.170 -143.940 -168.410 hbond_bb_sc 1.170 -45.023 -52.677 hbond_sc 1.100 -32.606 -35.866 dslf_fa13 1.000 -3.033 -3.033 atom_pair_constraint 1.000 8.310 8.310 rama 0.200 -102.723 -20.545 omega 0.500 65.240 32.620 fa_dun 0.560 545.802 305.649 p_aa_pp 0.320 -228.563 -73.140 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1055.718 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2780.360 -2224.288 fa_rep 0.440 369.888 162.751 fa_sol 0.750 1520.982 1140.737 fa_intra_rep 0.004 826.502 3.306 fa_elec 0.700 -239.102 -167.371 pro_close 1.000 2.469 2.469 hbond_sr_bb 1.170 -33.809 -39.556 hbond_lr_bb 1.170 -143.377 -167.751 hbond_bb_sc 1.170 -44.233 -51.753 hbond_sc 1.100 -32.350 -35.585 dslf_fa13 1.000 -2.930 -2.930 atom_pair_constraint 1.000 5.054 5.054 rama 0.200 -105.705 -21.141 omega 0.500 78.766 39.383 fa_dun 0.560 563.425 315.518 p_aa_pp 0.320 -224.380 -71.802 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1085.911 protocols.moves.ddGMover: 20 score after mutation: residue D1A -1090.97 fa_atr: -2224.288 fa_rep: 162.751 fa_sol: 1140.737 fa_intra_rep: 3.306 fa_elec: -167.371 pro_close: 2.469 hbond_sr_bb: -39.556 hbond_lr_bb: -167.751 hbond_bb_sc: -51.753 hbond_sc: -35.585 dslf_fa13: -2.930 rama: -21.141 omega: 39.383 fa_dun: 315.518 p_aa_pp: -71.802 ref: 27.050 protocols.moves.ddGMover: round 20 mutate D1A -1090.97 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2819.132 -2255.305 fa_rep 0.440 533.718 234.836 fa_sol 0.750 1539.225 1154.418 fa_intra_rep 0.004 826.068 3.304 fa_elec 0.700 -245.764 -172.035 pro_close 1.000 1.693 1.693 hbond_sr_bb 1.170 -34.235 -40.055 hbond_lr_bb 1.170 -143.898 -168.361 hbond_bb_sc 1.170 -45.074 -52.736 hbond_sc 1.100 -31.062 -34.168 dslf_fa13 1.000 -3.026 -3.026 atom_pair_constraint 1.000 8.469 8.469 rama 0.200 -102.304 -20.461 omega 0.500 64.661 32.330 fa_dun 0.560 545.420 305.435 p_aa_pp 0.320 -228.399 -73.088 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1051.699 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2774.611 -2219.688 fa_rep 0.440 371.156 163.309 fa_sol 0.750 1515.358 1136.518 fa_intra_rep 0.004 825.972 3.304 fa_elec 0.700 -236.970 -165.879 pro_close 1.000 2.478 2.478 hbond_sr_bb 1.170 -33.850 -39.604 hbond_lr_bb 1.170 -143.353 -167.723 hbond_bb_sc 1.170 -44.106 -51.604 hbond_sc 1.100 -30.820 -33.902 dslf_fa13 1.000 -2.923 -2.923 atom_pair_constraint 1.000 5.239 5.239 rama 0.200 -105.213 -21.043 omega 0.500 78.239 39.119 fa_dun 0.560 562.635 315.075 p_aa_pp 0.320 -224.107 -71.714 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1081.988 protocols.moves.ddGMover: 21 score after mutation: residue D1A -1087.23 fa_atr: -2219.688 fa_rep: 163.309 fa_sol: 1136.518 fa_intra_rep: 3.304 fa_elec: -165.879 pro_close: 2.478 hbond_sr_bb: -39.604 hbond_lr_bb: -167.723 hbond_bb_sc: -51.604 hbond_sc: -33.902 dslf_fa13: -2.923 rama: -21.043 omega: 39.119 fa_dun: 315.075 p_aa_pp: -71.714 ref: 27.050 protocols.moves.ddGMover: round 21 mutate D1A -1087.23 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2820.632 -2256.505 fa_rep 0.440 527.081 231.916 fa_sol 0.750 1539.808 1154.856 fa_intra_rep 0.004 824.258 3.297 fa_elec 0.700 -242.320 -169.624 pro_close 1.000 1.681 1.681 hbond_sr_bb 1.170 -34.176 -39.985 hbond_lr_bb 1.170 -143.916 -168.382 hbond_bb_sc 1.170 -44.307 -51.839 hbond_sc 1.100 -32.729 -36.002 dslf_fa13 1.000 -3.020 -3.020 atom_pair_constraint 1.000 8.544 8.544 rama 0.200 -102.153 -20.431 omega 0.500 65.060 32.530 fa_dun 0.560 545.621 305.548 p_aa_pp 0.320 -228.085 -72.987 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1053.354 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2776.447 -2221.158 fa_rep 0.440 367.913 161.882 fa_sol 0.750 1516.442 1137.331 fa_intra_rep 0.004 824.778 3.299 fa_elec 0.700 -234.839 -164.388 pro_close 1.000 2.470 2.470 hbond_sr_bb 1.170 -33.758 -39.497 hbond_lr_bb 1.170 -143.339 -167.707 hbond_bb_sc 1.170 -43.177 -50.517 hbond_sc 1.100 -32.527 -35.779 dslf_fa13 1.000 -2.925 -2.925 atom_pair_constraint 1.000 5.198 5.198 rama 0.200 -105.311 -21.062 omega 0.500 78.448 39.224 fa_dun 0.560 562.708 315.117 p_aa_pp 0.320 -224.104 -71.713 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1083.177 protocols.moves.ddGMover: 22 score after mutation: residue D1A -1088.37 fa_atr: -2221.158 fa_rep: 161.882 fa_sol: 1137.331 fa_intra_rep: 3.299 fa_elec: -164.388 pro_close: 2.470 hbond_sr_bb: -39.497 hbond_lr_bb: -167.707 hbond_bb_sc: -50.517 hbond_sc: -35.779 dslf_fa13: -2.925 rama: -21.062 omega: 39.224 fa_dun: 315.117 p_aa_pp: -71.713 ref: 27.050 protocols.moves.ddGMover: round 22 mutate D1A -1088.37 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2825.399 -2260.320 fa_rep 0.440 531.223 233.738 fa_sol 0.750 1544.487 1158.365 fa_intra_rep 0.004 820.973 3.284 fa_elec 0.700 -246.962 -172.873 pro_close 1.000 1.714 1.714 hbond_sr_bb 1.170 -34.201 -40.016 hbond_lr_bb 1.170 -144.244 -168.766 hbond_bb_sc 1.170 -44.795 -52.410 hbond_sc 1.100 -32.771 -36.048 dslf_fa13 1.000 -2.914 -2.914 atom_pair_constraint 1.000 8.035 8.035 rama 0.200 -101.737 -20.347 omega 0.500 63.927 31.964 fa_dun 0.560 547.040 306.343 p_aa_pp 0.320 -228.518 -73.126 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1056.327 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2781.813 -2225.451 fa_rep 0.440 366.061 161.067 fa_sol 0.750 1521.209 1140.907 fa_intra_rep 0.004 822.888 3.292 fa_elec 0.700 -239.452 -167.616 pro_close 1.000 2.649 2.649 hbond_sr_bb 1.170 -33.773 -39.515 hbond_lr_bb 1.170 -143.608 -168.021 hbond_bb_sc 1.170 -44.175 -51.685 hbond_sc 1.100 -32.309 -35.540 dslf_fa13 1.000 -2.773 -2.773 atom_pair_constraint 1.000 3.608 3.608 rama 0.200 -105.377 -21.075 omega 0.500 76.774 38.387 fa_dun 0.560 564.159 315.929 p_aa_pp 0.320 -224.822 -71.943 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1090.732 protocols.moves.ddGMover: 23 score after mutation: residue D1A -1094.34 fa_atr: -2225.451 fa_rep: 161.067 fa_sol: 1140.907 fa_intra_rep: 3.292 fa_elec: -167.616 pro_close: 2.649 hbond_sr_bb: -39.515 hbond_lr_bb: -168.021 hbond_bb_sc: -51.685 hbond_sc: -35.540 dslf_fa13: -2.773 rama: -21.075 omega: 38.387 fa_dun: 315.929 p_aa_pp: -71.943 ref: 27.050 protocols.moves.ddGMover: round 23 mutate D1A -1094.34 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2822.092 -2257.674 fa_rep 0.440 518.587 228.178 fa_sol 0.750 1540.616 1155.462 fa_intra_rep 0.004 826.988 3.308 fa_elec 0.700 -246.331 -172.432 pro_close 1.000 1.776 1.776 hbond_sr_bb 1.170 -34.239 -40.060 hbond_lr_bb 1.170 -144.060 -168.551 hbond_bb_sc 1.170 -45.109 -52.777 hbond_sc 1.100 -31.093 -34.202 dslf_fa13 1.000 -2.915 -2.915 atom_pair_constraint 1.000 7.936 7.936 rama 0.200 -101.509 -20.302 omega 0.500 64.002 32.001 fa_dun 0.560 548.416 307.113 p_aa_pp 0.320 -228.883 -73.243 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1059.331 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2779.000 -2223.200 fa_rep 0.440 366.879 161.427 fa_sol 0.750 1517.650 1138.238 fa_intra_rep 0.004 827.582 3.310 fa_elec 0.700 -238.339 -166.838 pro_close 1.000 2.615 2.615 hbond_sr_bb 1.170 -33.859 -39.615 hbond_lr_bb 1.170 -143.564 -167.970 hbond_bb_sc 1.170 -44.144 -51.649 hbond_sc 1.100 -30.795 -33.874 dslf_fa13 1.000 -2.777 -2.777 atom_pair_constraint 1.000 3.945 3.945 rama 0.200 -104.284 -20.857 omega 0.500 76.105 38.053 fa_dun 0.560 565.033 316.419 p_aa_pp 0.320 -225.219 -72.070 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1087.792 protocols.moves.ddGMover: 24 score after mutation: residue D1A -1091.74 fa_atr: -2223.200 fa_rep: 161.427 fa_sol: 1138.238 fa_intra_rep: 3.310 fa_elec: -166.838 pro_close: 2.615 hbond_sr_bb: -39.615 hbond_lr_bb: -167.970 hbond_bb_sc: -51.649 hbond_sc: -33.874 dslf_fa13: -2.777 rama: -20.857 omega: 38.053 fa_dun: 316.419 p_aa_pp: -72.070 ref: 27.050 protocols.moves.ddGMover: round 24 mutate D1A -1091.74 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2820.928 -2256.742 fa_rep 0.440 529.938 233.173 fa_sol 0.750 1540.340 1155.255 fa_intra_rep 0.004 826.960 3.308 fa_elec 0.700 -245.768 -172.037 pro_close 1.000 1.701 1.701 hbond_sr_bb 1.170 -34.209 -40.025 hbond_lr_bb 1.170 -143.879 -168.338 hbond_bb_sc 1.170 -45.145 -52.819 hbond_sc 1.100 -31.195 -34.315 dslf_fa13 1.000 -3.026 -3.026 atom_pair_constraint 1.000 8.382 8.382 rama 0.200 -102.321 -20.464 omega 0.500 64.942 32.471 fa_dun 0.560 547.251 306.461 p_aa_pp 0.320 -228.877 -73.241 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1053.207 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2776.339 -2221.071 fa_rep 0.440 369.372 162.524 fa_sol 0.750 1516.115 1137.086 fa_intra_rep 0.004 827.630 3.311 fa_elec 0.700 -237.080 -165.956 pro_close 1.000 2.478 2.478 hbond_sr_bb 1.170 -33.811 -39.559 hbond_lr_bb 1.170 -143.350 -167.720 hbond_bb_sc 1.170 -44.163 -51.671 hbond_sc 1.100 -30.960 -34.056 dslf_fa13 1.000 -2.926 -2.926 atom_pair_constraint 1.000 5.157 5.157 rama 0.200 -105.156 -21.031 omega 0.500 78.805 39.403 fa_dun 0.560 563.947 315.810 p_aa_pp 0.320 -224.520 -71.846 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1083.019 protocols.moves.ddGMover: 25 score after mutation: residue D1A -1088.18 fa_atr: -2221.071 fa_rep: 162.524 fa_sol: 1137.086 fa_intra_rep: 3.311 fa_elec: -165.956 pro_close: 2.478 hbond_sr_bb: -39.559 hbond_lr_bb: -167.720 hbond_bb_sc: -51.671 hbond_sc: -34.056 dslf_fa13: -2.926 rama: -21.031 omega: 39.403 fa_dun: 315.810 p_aa_pp: -71.846 ref: 27.050 protocols.moves.ddGMover: round 25 mutate D1A -1088.18 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2826.384 -2261.107 fa_rep 0.440 534.699 235.268 fa_sol 0.750 1547.608 1160.706 fa_intra_rep 0.004 827.894 3.312 fa_elec 0.700 -246.482 -172.537 pro_close 1.000 1.727 1.727 hbond_sr_bb 1.170 -34.151 -39.957 hbond_lr_bb 1.170 -143.905 -168.369 hbond_bb_sc 1.170 -44.252 -51.775 hbond_sc 1.100 -32.442 -35.686 dslf_fa13 1.000 -3.030 -3.030 atom_pair_constraint 1.000 8.352 8.352 rama 0.200 -102.817 -20.563 omega 0.500 64.567 32.284 fa_dun 0.560 546.564 306.076 p_aa_pp 0.320 -227.528 -72.809 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1051.062 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2781.642 -2225.314 fa_rep 0.440 371.692 163.544 fa_sol 0.750 1523.483 1142.612 fa_intra_rep 0.004 828.198 3.313 fa_elec 0.700 -238.120 -166.684 pro_close 1.000 2.503 2.503 hbond_sr_bb 1.170 -33.751 -39.489 hbond_lr_bb 1.170 -143.364 -167.736 hbond_bb_sc 1.170 -43.426 -50.809 hbond_sc 1.100 -31.566 -34.723 dslf_fa13 1.000 -2.928 -2.928 atom_pair_constraint 1.000 5.027 5.027 rama 0.200 -105.821 -21.164 omega 0.500 78.185 39.092 fa_dun 0.560 563.770 315.711 p_aa_pp 0.320 -223.497 -71.519 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1081.513 protocols.moves.ddGMover: 26 score after mutation: residue D1A -1086.54 fa_atr: -2225.314 fa_rep: 163.544 fa_sol: 1142.612 fa_intra_rep: 3.313 fa_elec: -166.684 pro_close: 2.503 hbond_sr_bb: -39.489 hbond_lr_bb: -167.736 hbond_bb_sc: -50.809 hbond_sc: -34.723 dslf_fa13: -2.928 rama: -21.164 omega: 39.092 fa_dun: 315.711 p_aa_pp: -71.519 ref: 27.050 protocols.moves.ddGMover: round 26 mutate D1A -1086.54 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2822.186 -2257.749 fa_rep 0.440 517.657 227.769 fa_sol 0.750 1540.496 1155.372 fa_intra_rep 0.004 826.153 3.305 fa_elec 0.700 -246.281 -172.397 pro_close 1.000 1.785 1.785 hbond_sr_bb 1.170 -34.226 -40.045 hbond_lr_bb 1.170 -143.993 -168.472 hbond_bb_sc 1.170 -44.965 -52.609 hbond_sc 1.100 -31.133 -34.246 dslf_fa13 1.000 -2.920 -2.920 atom_pair_constraint 1.000 7.911 7.911 rama 0.200 -101.919 -20.384 omega 0.500 64.257 32.128 fa_dun 0.560 548.424 307.117 p_aa_pp 0.320 -229.048 -73.295 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1059.679 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2778.785 -2223.028 fa_rep 0.440 363.449 159.918 fa_sol 0.750 1517.176 1137.882 fa_intra_rep 0.004 826.787 3.307 fa_elec 0.700 -237.671 -166.370 pro_close 1.000 2.608 2.608 hbond_sr_bb 1.170 -33.828 -39.579 hbond_lr_bb 1.170 -143.398 -167.776 hbond_bb_sc 1.170 -44.208 -51.724 hbond_sc 1.100 -30.865 -33.951 dslf_fa13 1.000 -2.745 -2.745 atom_pair_constraint 1.000 3.839 3.839 rama 0.200 -105.079 -21.016 omega 0.500 77.045 38.522 fa_dun 0.560 564.657 316.208 p_aa_pp 0.320 -224.567 -71.862 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1088.714 protocols.moves.ddGMover: 27 score after mutation: residue D1A -1092.55 fa_atr: -2223.028 fa_rep: 159.918 fa_sol: 1137.882 fa_intra_rep: 3.307 fa_elec: -166.370 pro_close: 2.608 hbond_sr_bb: -39.579 hbond_lr_bb: -167.776 hbond_bb_sc: -51.724 hbond_sc: -33.951 dslf_fa13: -2.745 rama: -21.016 omega: 38.522 fa_dun: 316.208 p_aa_pp: -71.862 ref: 27.050 protocols.moves.ddGMover: round 27 mutate D1A -1092.55 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2817.679 -2254.143 fa_rep 0.440 516.128 227.096 fa_sol 0.750 1534.523 1150.892 fa_intra_rep 0.004 824.434 3.298 fa_elec 0.700 -241.424 -168.997 pro_close 1.000 1.769 1.769 hbond_sr_bb 1.170 -34.186 -39.997 hbond_lr_bb 1.170 -143.989 -168.467 hbond_bb_sc 1.170 -44.376 -51.920 hbond_sc 1.100 -30.646 -33.710 dslf_fa13 1.000 -2.907 -2.907 atom_pair_constraint 1.000 8.191 8.191 rama 0.200 -101.501 -20.300 omega 0.500 64.083 32.042 fa_dun 0.560 548.314 307.056 p_aa_pp 0.320 -229.047 -73.295 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1056.343 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2774.306 -2219.445 fa_rep 0.440 366.225 161.139 fa_sol 0.750 1511.541 1133.656 fa_intra_rep 0.004 825.942 3.304 fa_elec 0.700 -233.705 -163.594 pro_close 1.000 2.511 2.511 hbond_sr_bb 1.170 -33.805 -39.552 hbond_lr_bb 1.170 -143.530 -167.930 hbond_bb_sc 1.170 -43.226 -50.575 hbond_sc 1.100 -30.380 -33.418 dslf_fa13 1.000 -2.758 -2.758 atom_pair_constraint 1.000 3.996 3.996 rama 0.200 -104.542 -20.908 omega 0.500 75.852 37.926 fa_dun 0.560 564.514 316.128 p_aa_pp 0.320 -225.593 -72.190 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1084.659 protocols.moves.ddGMover: 28 score after mutation: residue D1A -1088.66 fa_atr: -2219.445 fa_rep: 161.139 fa_sol: 1133.656 fa_intra_rep: 3.304 fa_elec: -163.594 pro_close: 2.511 hbond_sr_bb: -39.552 hbond_lr_bb: -167.930 hbond_bb_sc: -50.575 hbond_sc: -33.418 dslf_fa13: -2.758 rama: -20.908 omega: 37.926 fa_dun: 316.128 p_aa_pp: -72.190 ref: 27.050 protocols.moves.ddGMover: round 28 mutate D1A -1088.66 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2827.690 -2262.152 fa_rep 0.440 534.968 235.386 fa_sol 0.750 1548.180 1161.135 fa_intra_rep 0.004 825.460 3.302 fa_elec 0.700 -249.284 -174.499 pro_close 1.000 1.730 1.730 hbond_sr_bb 1.170 -34.231 -40.051 hbond_lr_bb 1.170 -144.162 -168.670 hbond_bb_sc 1.170 -44.882 -52.511 hbond_sc 1.100 -33.851 -37.236 dslf_fa13 1.000 -2.917 -2.917 atom_pair_constraint 1.000 8.073 8.073 rama 0.200 -101.409 -20.282 omega 0.500 63.560 31.780 fa_dun 0.560 547.210 306.438 p_aa_pp 0.320 -228.239 -73.037 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1056.460 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2783.890 -2227.112 fa_rep 0.440 365.908 161.000 fa_sol 0.750 1524.666 1143.499 fa_intra_rep 0.004 827.499 3.310 fa_elec 0.700 -242.275 -169.593 pro_close 1.000 2.682 2.682 hbond_sr_bb 1.170 -33.808 -39.555 hbond_lr_bb 1.170 -143.505 -167.901 hbond_bb_sc 1.170 -44.213 -51.729 hbond_sc 1.100 -33.424 -36.767 dslf_fa13 1.000 -2.771 -2.771 atom_pair_constraint 1.000 3.672 3.672 rama 0.200 -104.766 -20.953 omega 0.500 76.539 38.269 fa_dun 0.560 565.125 316.470 p_aa_pp 0.320 -224.565 -71.861 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1092.288 protocols.moves.ddGMover: 29 score after mutation: residue D1A -1095.96 fa_atr: -2227.112 fa_rep: 161.000 fa_sol: 1143.499 fa_intra_rep: 3.310 fa_elec: -169.593 pro_close: 2.682 hbond_sr_bb: -39.555 hbond_lr_bb: -167.901 hbond_bb_sc: -51.729 hbond_sc: -36.767 dslf_fa13: -2.771 rama: -20.953 omega: 38.269 fa_dun: 316.470 p_aa_pp: -71.861 ref: 27.050 protocols.moves.ddGMover: round 29 mutate D1A -1095.96 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2824.644 -2259.715 fa_rep 0.440 535.202 235.489 fa_sol 0.750 1543.403 1157.552 fa_intra_rep 0.004 825.407 3.302 fa_elec 0.700 -251.051 -175.735 pro_close 1.000 1.709 1.709 hbond_sr_bb 1.170 -34.282 -40.110 hbond_lr_bb 1.170 -144.146 -168.650 hbond_bb_sc 1.170 -45.180 -52.861 hbond_sc 1.100 -32.200 -35.420 dslf_fa13 1.000 -2.918 -2.918 atom_pair_constraint 1.000 8.007 8.007 rama 0.200 -101.302 -20.260 omega 0.500 63.666 31.833 fa_dun 0.560 549.824 307.901 p_aa_pp 0.320 -228.838 -73.228 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1056.056 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2781.378 -2225.103 fa_rep 0.440 368.970 162.347 fa_sol 0.750 1520.225 1140.169 fa_intra_rep 0.004 826.160 3.305 fa_elec 0.700 -242.314 -169.620 pro_close 1.000 2.480 2.480 hbond_sr_bb 1.170 -33.859 -39.615 hbond_lr_bb 1.170 -143.576 -167.984 hbond_bb_sc 1.170 -44.215 -51.731 hbond_sc 1.100 -31.771 -34.948 dslf_fa13 1.000 -2.788 -2.788 atom_pair_constraint 1.000 3.841 3.841 rama 0.200 -104.302 -20.860 omega 0.500 76.028 38.014 fa_dun 0.560 567.156 317.607 p_aa_pp 0.320 -225.528 -72.169 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1090.006 protocols.moves.ddGMover: 30 score after mutation: residue D1A -1093.85 fa_atr: -2225.103 fa_rep: 162.347 fa_sol: 1140.169 fa_intra_rep: 3.305 fa_elec: -169.620 pro_close: 2.480 hbond_sr_bb: -39.615 hbond_lr_bb: -167.984 hbond_bb_sc: -51.731 hbond_sc: -34.948 dslf_fa13: -2.788 rama: -20.860 omega: 38.014 fa_dun: 317.607 p_aa_pp: -72.169 ref: 27.050 protocols.moves.ddGMover: round 30 mutate D1A -1093.85 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2825.937 -2260.750 fa_rep 0.440 515.744 226.927 fa_sol 0.750 1545.987 1159.490 fa_intra_rep 0.004 823.950 3.296 fa_elec 0.700 -245.569 -171.899 pro_close 1.000 1.781 1.781 hbond_sr_bb 1.170 -34.202 -40.016 hbond_lr_bb 1.170 -144.072 -168.564 hbond_bb_sc 1.170 -45.050 -52.709 hbond_sc 1.100 -33.170 -36.487 dslf_fa13 1.000 -2.921 -2.921 atom_pair_constraint 1.000 7.735 7.735 rama 0.200 -101.867 -20.373 omega 0.500 64.431 32.215 fa_dun 0.560 547.629 306.672 p_aa_pp 0.320 -228.563 -73.140 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1061.692 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2782.240 -2225.792 fa_rep 0.440 365.775 160.941 fa_sol 0.750 1522.559 1141.919 fa_intra_rep 0.004 826.084 3.304 fa_elec 0.700 -239.124 -167.387 pro_close 1.000 2.641 2.641 hbond_sr_bb 1.170 -33.790 -39.534 hbond_lr_bb 1.170 -143.618 -168.033 hbond_bb_sc 1.170 -44.137 -51.640 hbond_sc 1.100 -32.831 -36.114 dslf_fa13 1.000 -2.774 -2.774 atom_pair_constraint 1.000 3.661 3.661 rama 0.200 -104.811 -20.962 omega 0.500 76.750 38.375 fa_dun 0.560 564.405 316.067 p_aa_pp 0.320 -224.945 -71.982 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1090.261 protocols.moves.ddGMover: 31 score after mutation: residue D1A -1093.92 fa_atr: -2225.792 fa_rep: 160.941 fa_sol: 1141.919 fa_intra_rep: 3.304 fa_elec: -167.387 pro_close: 2.641 hbond_sr_bb: -39.534 hbond_lr_bb: -168.033 hbond_bb_sc: -51.640 hbond_sc: -36.114 dslf_fa13: -2.774 rama: -20.962 omega: 38.375 fa_dun: 316.067 p_aa_pp: -71.982 ref: 27.050 protocols.moves.ddGMover: round 31 mutate D1A -1093.92 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2827.224 -2261.780 fa_rep 0.440 518.148 227.985 fa_sol 0.750 1547.743 1160.807 fa_intra_rep 0.004 824.993 3.300 fa_elec 0.700 -246.423 -172.496 pro_close 1.000 1.789 1.789 hbond_sr_bb 1.170 -34.060 -39.850 hbond_lr_bb 1.170 -144.141 -168.644 hbond_bb_sc 1.170 -44.953 -52.595 hbond_sc 1.100 -32.105 -35.316 dslf_fa13 1.000 -2.915 -2.915 atom_pair_constraint 1.000 7.832 7.832 rama 0.200 -102.189 -20.438 omega 0.500 64.160 32.080 fa_dun 0.560 547.645 306.681 p_aa_pp 0.320 -228.705 -73.186 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1059.696 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2783.030 -2226.424 fa_rep 0.440 364.134 160.219 fa_sol 0.750 1523.663 1142.747 fa_intra_rep 0.004 825.404 3.302 fa_elec 0.700 -238.727 -167.109 pro_close 1.000 2.622 2.622 hbond_sr_bb 1.170 -33.668 -39.391 hbond_lr_bb 1.170 -143.559 -167.963 hbond_bb_sc 1.170 -44.286 -51.814 hbond_sc 1.100 -31.609 -34.770 dslf_fa13 1.000 -2.737 -2.737 atom_pair_constraint 1.000 3.780 3.780 rama 0.200 -105.363 -21.073 omega 0.500 76.936 38.468 fa_dun 0.560 564.323 316.021 p_aa_pp 0.320 -224.638 -71.884 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1088.958 protocols.moves.ddGMover: 32 score after mutation: residue D1A -1092.74 fa_atr: -2226.424 fa_rep: 160.219 fa_sol: 1142.747 fa_intra_rep: 3.302 fa_elec: -167.109 pro_close: 2.622 hbond_sr_bb: -39.391 hbond_lr_bb: -167.963 hbond_bb_sc: -51.814 hbond_sc: -34.770 dslf_fa13: -2.737 rama: -21.073 omega: 38.468 fa_dun: 316.021 p_aa_pp: -71.884 ref: 27.050 protocols.moves.ddGMover: round 32 mutate D1A -1092.74 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2821.383 -2257.106 fa_rep 0.440 533.398 234.695 fa_sol 0.750 1540.079 1155.059 fa_intra_rep 0.004 822.673 3.291 fa_elec 0.700 -241.131 -168.792 pro_close 1.000 1.728 1.728 hbond_sr_bb 1.170 -34.227 -40.046 hbond_lr_bb 1.170 -143.884 -168.344 hbond_bb_sc 1.170 -44.150 -51.656 hbond_sc 1.100 -30.288 -33.317 dslf_fa13 1.000 -3.029 -3.029 atom_pair_constraint 1.000 8.471 8.471 rama 0.200 -102.594 -20.519 omega 0.500 64.621 32.310 fa_dun 0.560 546.581 306.086 p_aa_pp 0.320 -228.453 -73.105 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1047.223 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2776.251 -2221.001 fa_rep 0.440 369.895 162.754 fa_sol 0.750 1515.480 1136.610 fa_intra_rep 0.004 824.458 3.298 fa_elec 0.700 -232.452 -162.717 pro_close 1.000 2.506 2.506 hbond_sr_bb 1.170 -33.816 -39.565 hbond_lr_bb 1.170 -143.383 -167.758 hbond_bb_sc 1.170 -43.214 -50.560 hbond_sc 1.100 -30.474 -33.521 dslf_fa13 1.000 -2.925 -2.925 atom_pair_constraint 1.000 5.273 5.273 rama 0.200 -105.347 -21.069 omega 0.500 78.422 39.211 fa_dun 0.560 563.787 315.721 p_aa_pp 0.320 -224.183 -71.739 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1078.434 protocols.moves.ddGMover: 33 score after mutation: residue D1A -1083.71 fa_atr: -2221.001 fa_rep: 162.754 fa_sol: 1136.610 fa_intra_rep: 3.298 fa_elec: -162.717 pro_close: 2.506 hbond_sr_bb: -39.565 hbond_lr_bb: -167.758 hbond_bb_sc: -50.560 hbond_sc: -33.521 dslf_fa13: -2.925 rama: -21.069 omega: 39.211 fa_dun: 315.721 p_aa_pp: -71.739 ref: 27.050 protocols.moves.ddGMover: round 33 mutate D1A -1083.71 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2828.406 -2262.725 fa_rep 0.440 520.771 229.139 fa_sol 0.750 1548.139 1161.104 fa_intra_rep 0.004 828.900 3.316 fa_elec 0.700 -250.187 -175.131 pro_close 1.000 1.804 1.804 hbond_sr_bb 1.170 -34.194 -40.007 hbond_lr_bb 1.170 -144.087 -168.582 hbond_bb_sc 1.170 -44.220 -51.737 hbond_sc 1.100 -33.870 -37.257 dslf_fa13 1.000 -2.920 -2.920 atom_pair_constraint 1.000 7.626 7.626 rama 0.200 -102.444 -20.489 omega 0.500 64.452 32.226 fa_dun 0.560 549.524 307.733 p_aa_pp 0.320 -228.085 -72.987 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1061.836 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2784.877 -2227.902 fa_rep 0.440 365.238 160.705 fa_sol 0.750 1524.896 1143.672 fa_intra_rep 0.004 829.684 3.319 fa_elec 0.700 -242.699 -169.889 pro_close 1.000 2.621 2.621 hbond_sr_bb 1.170 -33.790 -39.535 hbond_lr_bb 1.170 -143.500 -167.895 hbond_bb_sc 1.170 -43.417 -50.798 hbond_sc 1.100 -33.365 -36.702 dslf_fa13 1.000 -2.753 -2.753 atom_pair_constraint 1.000 3.654 3.654 rama 0.200 -105.317 -21.063 omega 0.500 77.321 38.661 fa_dun 0.560 566.815 317.416 p_aa_pp 0.320 -224.181 -71.738 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1091.178 protocols.moves.ddGMover: 34 score after mutation: residue D1A -1094.83 fa_atr: -2227.902 fa_rep: 160.705 fa_sol: 1143.672 fa_intra_rep: 3.319 fa_elec: -169.889 pro_close: 2.621 hbond_sr_bb: -39.535 hbond_lr_bb: -167.895 hbond_bb_sc: -50.798 hbond_sc: -36.702 dslf_fa13: -2.753 rama: -21.063 omega: 38.661 fa_dun: 317.416 p_aa_pp: -71.738 ref: 27.050 protocols.moves.ddGMover: round 34 mutate D1A -1094.83 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2827.201 -2261.761 fa_rep 0.440 516.888 227.431 fa_sol 0.750 1547.904 1160.928 fa_intra_rep 0.004 822.461 3.290 fa_elec 0.700 -248.323 -173.826 pro_close 1.000 1.785 1.785 hbond_sr_bb 1.170 -34.169 -39.978 hbond_lr_bb 1.170 -144.068 -168.559 hbond_bb_sc 1.170 -45.038 -52.695 hbond_sc 1.100 -33.737 -37.110 dslf_fa13 1.000 -2.923 -2.923 atom_pair_constraint 1.000 7.761 7.761 rama 0.200 -101.828 -20.366 omega 0.500 64.263 32.132 fa_dun 0.560 548.127 306.951 p_aa_pp 0.320 -228.472 -73.111 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1063.002 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2783.830 -2227.064 fa_rep 0.440 363.473 159.928 fa_sol 0.750 1524.556 1143.417 fa_intra_rep 0.004 823.755 3.295 fa_elec 0.700 -240.755 -168.529 pro_close 1.000 2.603 2.603 hbond_sr_bb 1.170 -33.761 -39.501 hbond_lr_bb 1.170 -143.435 -167.819 hbond_bb_sc 1.170 -44.156 -51.663 hbond_sc 1.100 -33.505 -36.856 dslf_fa13 1.000 -2.743 -2.743 atom_pair_constraint 1.000 3.713 3.713 rama 0.200 -104.589 -20.918 omega 0.500 77.209 38.605 fa_dun 0.560 565.432 316.642 p_aa_pp 0.320 -224.528 -71.849 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1091.688 protocols.moves.ddGMover: 35 score after mutation: residue D1A -1095.4 fa_atr: -2227.064 fa_rep: 159.928 fa_sol: 1143.417 fa_intra_rep: 3.295 fa_elec: -168.529 pro_close: 2.603 hbond_sr_bb: -39.501 hbond_lr_bb: -167.819 hbond_bb_sc: -51.663 hbond_sc: -36.856 dslf_fa13: -2.743 rama: -20.918 omega: 38.605 fa_dun: 316.642 p_aa_pp: -71.849 ref: 27.050 protocols.moves.ddGMover: round 35 mutate D1A -1095.4 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2822.668 -2258.134 fa_rep 0.440 516.092 227.080 fa_sol 0.750 1542.291 1156.718 fa_intra_rep 0.004 828.982 3.316 fa_elec 0.700 -244.922 -171.446 pro_close 1.000 1.783 1.783 hbond_sr_bb 1.170 -34.108 -39.907 hbond_lr_bb 1.170 -143.877 -168.336 hbond_bb_sc 1.170 -44.408 -51.957 hbond_sc 1.100 -32.303 -35.533 dslf_fa13 1.000 -2.907 -2.907 atom_pair_constraint 1.000 8.005 8.005 rama 0.200 -101.664 -20.333 omega 0.500 64.345 32.172 fa_dun 0.560 548.517 307.169 p_aa_pp 0.320 -228.615 -73.157 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1058.417 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2778.692 -2222.953 fa_rep 0.440 366.167 161.114 fa_sol 0.750 1518.503 1138.877 fa_intra_rep 0.004 828.565 3.314 fa_elec 0.700 -236.821 -165.774 pro_close 1.000 2.607 2.607 hbond_sr_bb 1.170 -33.727 -39.461 hbond_lr_bb 1.170 -143.420 -167.801 hbond_bb_sc 1.170 -43.342 -50.710 hbond_sc 1.100 -31.730 -34.903 dslf_fa13 1.000 -2.767 -2.767 atom_pair_constraint 1.000 3.750 3.750 rama 0.200 -104.823 -20.965 omega 0.500 76.091 38.046 fa_dun 0.560 564.498 316.119 p_aa_pp 0.320 -224.942 -71.981 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1086.439 protocols.moves.ddGMover: 36 score after mutation: residue D1A -1090.19 fa_atr: -2222.953 fa_rep: 161.114 fa_sol: 1138.877 fa_intra_rep: 3.314 fa_elec: -165.774 pro_close: 2.607 hbond_sr_bb: -39.461 hbond_lr_bb: -167.801 hbond_bb_sc: -50.710 hbond_sc: -34.903 dslf_fa13: -2.767 rama: -20.965 omega: 38.046 fa_dun: 316.119 p_aa_pp: -71.981 ref: 27.050 protocols.moves.ddGMover: round 36 mutate D1A -1090.19 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2825.304 -2260.243 fa_rep 0.440 529.131 232.818 fa_sol 0.750 1544.288 1158.216 fa_intra_rep 0.004 825.377 3.302 fa_elec 0.700 -247.755 -173.428 pro_close 1.000 1.738 1.738 hbond_sr_bb 1.170 -34.204 -40.019 hbond_lr_bb 1.170 -144.129 -168.631 hbond_bb_sc 1.170 -44.798 -52.414 hbond_sc 1.100 -32.664 -35.930 dslf_fa13 1.000 -2.913 -2.913 atom_pair_constraint 1.000 7.994 7.994 rama 0.200 -102.164 -20.433 omega 0.500 63.887 31.943 fa_dun 0.560 547.251 306.461 p_aa_pp 0.320 -228.513 -73.124 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1057.614 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2781.908 -2225.526 fa_rep 0.440 363.579 159.975 fa_sol 0.750 1521.141 1140.856 fa_intra_rep 0.004 826.258 3.305 fa_elec 0.700 -240.023 -168.016 pro_close 1.000 2.611 2.611 hbond_sr_bb 1.170 -33.752 -39.490 hbond_lr_bb 1.170 -143.400 -167.778 hbond_bb_sc 1.170 -44.242 -51.763 hbond_sc 1.100 -32.397 -35.637 dslf_fa13 1.000 -2.742 -2.742 atom_pair_constraint 1.000 3.711 3.711 rama 0.200 -105.450 -21.090 omega 0.500 77.243 38.621 fa_dun 0.560 564.459 316.097 p_aa_pp 0.320 -224.348 -71.791 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1091.608 protocols.moves.ddGMover: 37 score after mutation: residue D1A -1095.32 fa_atr: -2225.526 fa_rep: 159.975 fa_sol: 1140.856 fa_intra_rep: 3.305 fa_elec: -168.016 pro_close: 2.611 hbond_sr_bb: -39.490 hbond_lr_bb: -167.778 hbond_bb_sc: -51.763 hbond_sc: -35.637 dslf_fa13: -2.742 rama: -21.090 omega: 38.621 fa_dun: 316.097 p_aa_pp: -71.791 ref: 27.050 protocols.moves.ddGMover: round 37 mutate D1A -1095.32 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2822.040 -2257.632 fa_rep 0.440 519.505 228.582 fa_sol 0.750 1540.967 1155.726 fa_intra_rep 0.004 824.571 3.298 fa_elec 0.700 -248.174 -173.722 pro_close 1.000 1.756 1.756 hbond_sr_bb 1.170 -34.176 -39.986 hbond_lr_bb 1.170 -144.113 -168.613 hbond_bb_sc 1.170 -45.086 -52.751 hbond_sc 1.100 -31.060 -34.166 dslf_fa13 1.000 -2.927 -2.927 atom_pair_constraint 1.000 7.850 7.850 rama 0.200 -101.670 -20.334 omega 0.500 64.404 32.202 fa_dun 0.560 549.358 307.640 p_aa_pp 0.320 -228.940 -73.261 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1059.287 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2778.151 -2222.521 fa_rep 0.440 363.318 159.860 fa_sol 0.750 1516.745 1137.559 fa_intra_rep 0.004 826.922 3.308 fa_elec 0.700 -238.887 -167.221 pro_close 1.000 2.585 2.585 hbond_sr_bb 1.170 -33.819 -39.568 hbond_lr_bb 1.170 -143.501 -167.896 hbond_bb_sc 1.170 -44.271 -51.797 hbond_sc 1.100 -31.019 -34.120 dslf_fa13 1.000 -2.743 -2.743 atom_pair_constraint 1.000 3.885 3.885 rama 0.200 -104.440 -20.888 omega 0.500 77.322 38.661 fa_dun 0.560 565.154 316.486 p_aa_pp 0.320 -224.744 -71.918 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1089.278 protocols.moves.ddGMover: 38 score after mutation: residue D1A -1093.16 fa_atr: -2222.521 fa_rep: 159.860 fa_sol: 1137.559 fa_intra_rep: 3.308 fa_elec: -167.221 pro_close: 2.585 hbond_sr_bb: -39.568 hbond_lr_bb: -167.896 hbond_bb_sc: -51.797 hbond_sc: -34.120 dslf_fa13: -2.743 rama: -20.888 omega: 38.661 fa_dun: 316.486 p_aa_pp: -71.918 ref: 27.050 protocols.moves.ddGMover: round 38 mutate D1A -1093.16 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2825.968 -2260.774 fa_rep 0.440 517.289 227.607 fa_sol 0.750 1545.897 1159.423 fa_intra_rep 0.004 825.484 3.302 fa_elec 0.700 -246.623 -172.636 pro_close 1.000 1.777 1.777 hbond_sr_bb 1.170 -34.195 -40.008 hbond_lr_bb 1.170 -144.060 -168.551 hbond_bb_sc 1.170 -45.045 -52.702 hbond_sc 1.100 -32.309 -35.540 dslf_fa13 1.000 -2.916 -2.916 atom_pair_constraint 1.000 7.698 7.698 rama 0.200 -101.861 -20.372 omega 0.500 64.461 32.231 fa_dun 0.560 546.809 306.213 p_aa_pp 0.320 -228.582 -73.146 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1061.344 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2782.554 -2226.043 fa_rep 0.440 363.242 159.826 fa_sol 0.750 1522.723 1142.042 fa_intra_rep 0.004 826.969 3.308 fa_elec 0.700 -241.394 -168.976 pro_close 1.000 2.603 2.603 hbond_sr_bb 1.170 -33.800 -39.546 hbond_lr_bb 1.170 -143.432 -167.816 hbond_bb_sc 1.170 -44.288 -51.817 hbond_sc 1.100 -32.877 -36.165 dslf_fa13 1.000 -2.745 -2.745 atom_pair_constraint 1.000 3.738 3.738 rama 0.200 -104.933 -20.987 omega 0.500 77.407 38.703 fa_dun 0.560 564.826 316.303 p_aa_pp 0.320 -224.593 -71.870 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1092.390 protocols.moves.ddGMover: 39 score after mutation: residue D1A -1096.13 fa_atr: -2226.043 fa_rep: 159.826 fa_sol: 1142.042 fa_intra_rep: 3.308 fa_elec: -168.976 pro_close: 2.603 hbond_sr_bb: -39.546 hbond_lr_bb: -167.816 hbond_bb_sc: -51.817 hbond_sc: -36.165 dslf_fa13: -2.745 rama: -20.987 omega: 38.703 fa_dun: 316.303 p_aa_pp: -71.870 ref: 27.050 protocols.moves.ddGMover: round 39 mutate D1A -1096.13 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2825.705 -2260.564 fa_rep 0.440 516.950 227.458 fa_sol 0.750 1547.313 1160.485 fa_intra_rep 0.004 824.268 3.297 fa_elec 0.700 -247.522 -173.266 pro_close 1.000 1.779 1.779 hbond_sr_bb 1.170 -34.190 -40.002 hbond_lr_bb 1.170 -144.048 -168.536 hbond_bb_sc 1.170 -44.895 -52.527 hbond_sc 1.100 -33.143 -36.458 dslf_fa13 1.000 -2.910 -2.910 atom_pair_constraint 1.000 7.643 7.643 rama 0.200 -102.735 -20.547 omega 0.500 64.328 32.164 fa_dun 0.560 545.261 305.346 p_aa_pp 0.320 -227.870 -72.918 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1062.507 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2782.277 -2225.822 fa_rep 0.440 363.451 159.918 fa_sol 0.750 1524.301 1143.226 fa_intra_rep 0.004 827.591 3.310 fa_elec 0.700 -240.468 -168.327 pro_close 1.000 2.608 2.608 hbond_sr_bb 1.170 -33.805 -39.551 hbond_lr_bb 1.170 -143.402 -167.780 hbond_bb_sc 1.170 -44.203 -51.717 hbond_sc 1.100 -32.870 -36.158 dslf_fa13 1.000 -2.739 -2.739 atom_pair_constraint 1.000 3.716 3.716 rama 0.200 -105.262 -21.052 omega 0.500 77.156 38.578 fa_dun 0.560 562.250 314.860 p_aa_pp 0.320 -223.960 -71.667 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1091.548 protocols.moves.ddGMover: 40 score after mutation: residue D1A -1095.26 fa_atr: -2225.822 fa_rep: 159.918 fa_sol: 1143.226 fa_intra_rep: 3.310 fa_elec: -168.327 pro_close: 2.608 hbond_sr_bb: -39.551 hbond_lr_bb: -167.780 hbond_bb_sc: -51.717 hbond_sc: -36.158 dslf_fa13: -2.739 rama: -21.052 omega: 38.578 fa_dun: 314.860 p_aa_pp: -71.667 ref: 27.050 protocols.moves.ddGMover: round 40 mutate D1A -1095.26 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2828.403 -2262.722 fa_rep 0.440 529.960 233.182 fa_sol 0.750 1547.675 1160.756 fa_intra_rep 0.004 824.618 3.298 fa_elec 0.700 -249.815 -174.870 pro_close 1.000 1.799 1.799 hbond_sr_bb 1.170 -34.197 -40.010 hbond_lr_bb 1.170 -144.220 -168.737 hbond_bb_sc 1.170 -43.968 -51.443 hbond_sc 1.100 -34.485 -37.934 dslf_fa13 1.000 -2.933 -2.933 atom_pair_constraint 1.000 7.790 7.790 rama 0.200 -102.777 -20.555 omega 0.500 64.780 32.390 fa_dun 0.560 550.015 308.008 p_aa_pp 0.320 -227.830 -72.906 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1057.837 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2784.864 -2227.891 fa_rep 0.440 365.000 160.600 fa_sol 0.750 1524.536 1143.402 fa_intra_rep 0.004 826.006 3.304 fa_elec 0.700 -241.423 -168.996 pro_close 1.000 2.631 2.631 hbond_sr_bb 1.170 -33.777 -39.520 hbond_lr_bb 1.170 -143.500 -167.895 hbond_bb_sc 1.170 -43.414 -50.794 hbond_sc 1.100 -33.948 -37.343 dslf_fa13 1.000 -2.748 -2.748 atom_pair_constraint 1.000 3.579 3.579 rama 0.200 -105.304 -21.061 omega 0.500 77.932 38.966 fa_dun 0.560 567.416 317.753 p_aa_pp 0.320 -223.975 -71.672 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1090.636 protocols.moves.ddGMover: 41 score after mutation: residue D1A -1094.22 fa_atr: -2227.891 fa_rep: 160.600 fa_sol: 1143.402 fa_intra_rep: 3.304 fa_elec: -168.996 pro_close: 2.631 hbond_sr_bb: -39.520 hbond_lr_bb: -167.895 hbond_bb_sc: -50.794 hbond_sc: -37.343 dslf_fa13: -2.748 rama: -21.061 omega: 38.966 fa_dun: 317.753 p_aa_pp: -71.672 ref: 27.050 protocols.moves.ddGMover: round 41 mutate D1A -1094.22 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2825.917 -2260.734 fa_rep 0.440 520.124 228.855 fa_sol 0.750 1545.281 1158.961 fa_intra_rep 0.004 828.046 3.312 fa_elec 0.700 -245.344 -171.741 pro_close 1.000 1.813 1.813 hbond_sr_bb 1.170 -34.210 -40.025 hbond_lr_bb 1.170 -144.089 -168.584 hbond_bb_sc 1.170 -44.127 -51.629 hbond_sc 1.100 -32.884 -36.172 dslf_fa13 1.000 -2.913 -2.913 atom_pair_constraint 1.000 7.794 7.794 rama 0.200 -102.211 -20.442 omega 0.500 64.069 32.034 fa_dun 0.560 547.223 306.445 p_aa_pp 0.320 -227.900 -72.928 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1058.905 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2782.589 -2226.071 fa_rep 0.440 364.686 160.462 fa_sol 0.750 1522.319 1141.739 fa_intra_rep 0.004 829.193 3.317 fa_elec 0.700 -238.270 -166.789 pro_close 1.000 2.629 2.629 hbond_sr_bb 1.170 -33.801 -39.548 hbond_lr_bb 1.170 -143.460 -167.849 hbond_bb_sc 1.170 -43.350 -50.720 hbond_sc 1.100 -32.373 -35.610 dslf_fa13 1.000 -2.742 -2.742 atom_pair_constraint 1.000 3.818 3.818 rama 0.200 -105.025 -21.005 omega 0.500 76.968 38.484 fa_dun 0.560 564.216 315.961 p_aa_pp 0.320 -224.193 -71.742 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1088.617 protocols.moves.ddGMover: 42 score after mutation: residue D1A -1092.43 fa_atr: -2226.071 fa_rep: 160.462 fa_sol: 1141.739 fa_intra_rep: 3.317 fa_elec: -166.789 pro_close: 2.629 hbond_sr_bb: -39.548 hbond_lr_bb: -167.849 hbond_bb_sc: -50.720 hbond_sc: -35.610 dslf_fa13: -2.742 rama: -21.005 omega: 38.484 fa_dun: 315.961 p_aa_pp: -71.742 ref: 27.050 protocols.moves.ddGMover: round 42 mutate D1A -1092.43 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2817.179 -2253.743 fa_rep 0.440 520.409 228.980 fa_sol 0.750 1535.193 1151.395 fa_intra_rep 0.004 829.051 3.316 fa_elec 0.700 -239.479 -167.635 pro_close 1.000 1.805 1.805 hbond_sr_bb 1.170 -34.201 -40.015 hbond_lr_bb 1.170 -144.035 -168.521 hbond_bb_sc 1.170 -43.407 -50.786 hbond_sc 1.100 -30.467 -33.514 dslf_fa13 1.000 -2.908 -2.908 atom_pair_constraint 1.000 8.343 8.343 rama 0.200 -102.196 -20.439 omega 0.500 63.478 31.739 fa_dun 0.560 545.752 305.621 p_aa_pp 0.320 -227.990 -72.957 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1052.269 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2773.505 -2218.804 fa_rep 0.440 363.361 159.879 fa_sol 0.750 1511.980 1133.985 fa_intra_rep 0.004 830.464 3.322 fa_elec 0.700 -231.041 -161.729 pro_close 1.000 2.629 2.629 hbond_sr_bb 1.170 -33.794 -39.539 hbond_lr_bb 1.170 -143.420 -167.801 hbond_bb_sc 1.170 -42.470 -49.690 hbond_sc 1.100 -29.975 -32.973 dslf_fa13 1.000 -2.743 -2.743 atom_pair_constraint 1.000 4.230 4.230 rama 0.200 -104.941 -20.988 omega 0.500 76.339 38.170 fa_dun 0.560 561.804 314.610 p_aa_pp 0.320 -224.034 -71.691 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1082.084 protocols.moves.ddGMover: 43 score after mutation: residue D1A -1086.31 fa_atr: -2218.804 fa_rep: 159.879 fa_sol: 1133.985 fa_intra_rep: 3.322 fa_elec: -161.729 pro_close: 2.629 hbond_sr_bb: -39.539 hbond_lr_bb: -167.801 hbond_bb_sc: -49.690 hbond_sc: -32.973 dslf_fa13: -2.743 rama: -20.988 omega: 38.170 fa_dun: 314.610 p_aa_pp: -71.691 ref: 27.050 protocols.moves.ddGMover: round 43 mutate D1A -1086.31 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2817.540 -2254.032 fa_rep 0.440 516.031 227.053 fa_sol 0.750 1534.515 1150.886 fa_intra_rep 0.004 829.537 3.318 fa_elec 0.700 -243.794 -170.656 pro_close 1.000 1.753 1.753 hbond_sr_bb 1.170 -34.189 -40.002 hbond_lr_bb 1.170 -144.016 -168.499 hbond_bb_sc 1.170 -44.390 -51.936 hbond_sc 1.100 -30.688 -33.757 dslf_fa13 1.000 -2.907 -2.907 atom_pair_constraint 1.000 8.189 8.189 rama 0.200 -101.334 -20.267 omega 0.500 64.033 32.017 fa_dun 0.560 548.334 307.067 p_aa_pp 0.320 -228.970 -73.270 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1057.993 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2774.162 -2219.329 fa_rep 0.440 362.270 159.399 fa_sol 0.750 1511.272 1133.454 fa_intra_rep 0.004 830.811 3.323 fa_elec 0.700 -235.274 -164.692 pro_close 1.000 2.580 2.580 hbond_sr_bb 1.170 -33.805 -39.552 hbond_lr_bb 1.170 -143.380 -167.755 hbond_bb_sc 1.170 -43.427 -50.809 hbond_sc 1.100 -30.488 -33.536 dslf_fa13 1.000 -2.730 -2.730 atom_pair_constraint 1.000 4.044 4.044 rama 0.200 -104.705 -20.941 omega 0.500 76.864 38.432 fa_dun 0.560 564.258 315.985 p_aa_pp 0.320 -224.828 -71.945 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1087.024 protocols.moves.ddGMover: 44 score after mutation: residue D1A -1091.07 fa_atr: -2219.329 fa_rep: 159.399 fa_sol: 1133.454 fa_intra_rep: 3.323 fa_elec: -164.692 pro_close: 2.580 hbond_sr_bb: -39.552 hbond_lr_bb: -167.755 hbond_bb_sc: -50.809 hbond_sc: -33.536 dslf_fa13: -2.730 rama: -20.941 omega: 38.432 fa_dun: 315.985 p_aa_pp: -71.945 ref: 27.050 protocols.moves.ddGMover: round 44 mutate D1A -1091.07 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2825.178 -2260.143 fa_rep 0.440 516.951 227.458 fa_sol 0.750 1544.488 1158.366 fa_intra_rep 0.004 828.549 3.314 fa_elec 0.700 -248.024 -173.617 pro_close 1.000 1.761 1.761 hbond_sr_bb 1.170 -34.171 -39.980 hbond_lr_bb 1.170 -144.072 -168.564 hbond_bb_sc 1.170 -45.078 -52.741 hbond_sc 1.100 -32.599 -35.859 dslf_fa13 1.000 -2.923 -2.923 atom_pair_constraint 1.000 7.761 7.761 rama 0.200 -102.189 -20.438 omega 0.500 64.334 32.167 fa_dun 0.560 547.708 306.716 p_aa_pp 0.320 -228.789 -73.212 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1062.883 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2781.940 -2225.552 fa_rep 0.440 363.756 160.053 fa_sol 0.750 1521.418 1141.063 fa_intra_rep 0.004 829.886 3.320 fa_elec 0.700 -240.581 -168.407 pro_close 1.000 2.585 2.585 hbond_sr_bb 1.170 -33.783 -39.526 hbond_lr_bb 1.170 -143.420 -167.801 hbond_bb_sc 1.170 -44.351 -51.891 hbond_sc 1.100 -32.390 -35.629 dslf_fa13 1.000 -2.740 -2.740 atom_pair_constraint 1.000 3.756 3.756 rama 0.200 -105.084 -21.017 omega 0.500 77.297 38.648 fa_dun 0.560 564.611 316.182 p_aa_pp 0.320 -224.756 -71.922 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1091.827 protocols.moves.ddGMover: 45 score after mutation: residue D1A -1095.58 fa_atr: -2225.552 fa_rep: 160.053 fa_sol: 1141.063 fa_intra_rep: 3.320 fa_elec: -168.407 pro_close: 2.585 hbond_sr_bb: -39.526 hbond_lr_bb: -167.801 hbond_bb_sc: -51.891 hbond_sc: -35.629 dslf_fa13: -2.740 rama: -21.017 omega: 38.648 fa_dun: 316.182 p_aa_pp: -71.922 ref: 27.050 protocols.moves.ddGMover: round 45 mutate D1A -1095.58 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2827.970 -2262.376 fa_rep 0.440 518.889 228.311 fa_sol 0.750 1549.864 1162.398 fa_intra_rep 0.004 827.432 3.310 fa_elec 0.700 -251.339 -175.937 pro_close 1.000 1.780 1.780 hbond_sr_bb 1.170 -34.205 -40.020 hbond_lr_bb 1.170 -144.149 -168.654 hbond_bb_sc 1.170 -44.944 -52.584 hbond_sc 1.100 -34.665 -38.132 dslf_fa13 1.000 -2.919 -2.919 atom_pair_constraint 1.000 7.532 7.532 rama 0.200 -102.399 -20.480 omega 0.500 65.339 32.670 fa_dun 0.560 548.192 306.987 p_aa_pp 0.320 -227.793 -72.894 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1063.957 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2784.573 -2227.658 fa_rep 0.440 368.049 161.941 fa_sol 0.750 1526.643 1144.983 fa_intra_rep 0.004 828.027 3.312 fa_elec 0.700 -243.447 -170.413 pro_close 1.000 2.523 2.523 hbond_sr_bb 1.170 -33.814 -39.563 hbond_lr_bb 1.170 -143.642 -168.061 hbond_bb_sc 1.170 -44.151 -51.656 hbond_sc 1.100 -34.371 -37.808 dslf_fa13 1.000 -2.765 -2.765 atom_pair_constraint 1.000 3.519 3.519 rama 0.200 -104.961 -20.992 omega 0.500 77.323 38.662 fa_dun 0.560 565.112 316.463 p_aa_pp 0.320 -224.351 -71.792 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1092.255 protocols.moves.ddGMover: 46 score after mutation: residue D1A -1095.77 fa_atr: -2227.658 fa_rep: 161.941 fa_sol: 1144.983 fa_intra_rep: 3.312 fa_elec: -170.413 pro_close: 2.523 hbond_sr_bb: -39.563 hbond_lr_bb: -168.061 hbond_bb_sc: -51.656 hbond_sc: -37.808 dslf_fa13: -2.765 rama: -20.992 omega: 38.662 fa_dun: 316.463 p_aa_pp: -71.792 ref: 27.050 protocols.moves.ddGMover: round 46 mutate D1A -1095.77 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2821.967 -2257.573 fa_rep 0.440 529.146 232.824 fa_sol 0.750 1540.692 1155.519 fa_intra_rep 0.004 826.673 3.307 fa_elec 0.700 -248.617 -174.032 pro_close 1.000 1.744 1.744 hbond_sr_bb 1.170 -34.198 -40.011 hbond_lr_bb 1.170 -144.162 -168.670 hbond_bb_sc 1.170 -45.023 -52.677 hbond_sc 1.100 -31.008 -34.108 dslf_fa13 1.000 -2.922 -2.922 atom_pair_constraint 1.000 8.051 8.051 rama 0.200 -102.187 -20.437 omega 0.500 63.562 31.781 fa_dun 0.560 548.813 307.335 p_aa_pp 0.320 -228.743 -73.198 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1056.019 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2778.564 -2222.851 fa_rep 0.440 366.354 161.196 fa_sol 0.750 1517.325 1137.994 fa_intra_rep 0.004 828.669 3.315 fa_elec 0.700 -239.546 -167.682 pro_close 1.000 2.667 2.667 hbond_sr_bb 1.170 -33.827 -39.578 hbond_lr_bb 1.170 -143.512 -167.909 hbond_bb_sc 1.170 -44.235 -51.754 hbond_sc 1.100 -30.788 -33.867 dslf_fa13 1.000 -2.781 -2.781 atom_pair_constraint 1.000 3.842 3.842 rama 0.200 -104.704 -20.941 omega 0.500 76.185 38.093 fa_dun 0.560 565.008 316.405 p_aa_pp 0.320 -225.037 -72.012 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1088.817 protocols.moves.ddGMover: 47 score after mutation: residue D1A -1092.66 fa_atr: -2222.851 fa_rep: 161.196 fa_sol: 1137.994 fa_intra_rep: 3.315 fa_elec: -167.682 pro_close: 2.667 hbond_sr_bb: -39.578 hbond_lr_bb: -167.909 hbond_bb_sc: -51.754 hbond_sc: -33.867 dslf_fa13: -2.781 rama: -20.941 omega: 38.093 fa_dun: 316.405 p_aa_pp: -72.012 ref: 27.050 protocols.moves.ddGMover: round 47 mutate D1A -1092.66 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2825.853 -2260.682 fa_rep 0.440 519.234 228.463 fa_sol 0.750 1547.630 1160.722 fa_intra_rep 0.004 824.728 3.299 fa_elec 0.700 -246.797 -172.758 pro_close 1.000 1.785 1.785 hbond_sr_bb 1.170 -34.124 -39.926 hbond_lr_bb 1.170 -144.060 -168.550 hbond_bb_sc 1.170 -45.125 -52.796 hbond_sc 1.100 -31.445 -34.589 dslf_fa13 1.000 -2.918 -2.918 atom_pair_constraint 1.000 7.804 7.804 rama 0.200 -102.783 -20.557 omega 0.500 63.785 31.892 fa_dun 0.560 545.751 305.621 p_aa_pp 0.320 -228.304 -73.057 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1059.197 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2781.877 -2225.502 fa_rep 0.440 364.132 160.218 fa_sol 0.750 1523.807 1142.855 fa_intra_rep 0.004 826.543 3.306 fa_elec 0.700 -238.654 -167.058 pro_close 1.000 2.604 2.604 hbond_sr_bb 1.170 -33.778 -39.521 hbond_lr_bb 1.170 -143.467 -167.856 hbond_bb_sc 1.170 -44.377 -51.921 hbond_sc 1.100 -30.942 -34.036 dslf_fa13 1.000 -2.751 -2.751 atom_pair_constraint 1.000 3.882 3.882 rama 0.200 -104.889 -20.978 omega 0.500 76.693 38.346 fa_dun 0.560 562.093 314.772 p_aa_pp 0.320 -224.361 -71.796 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1088.385 protocols.moves.ddGMover: 48 score after mutation: residue D1A -1092.27 fa_atr: -2225.502 fa_rep: 160.218 fa_sol: 1142.855 fa_intra_rep: 3.306 fa_elec: -167.058 pro_close: 2.604 hbond_sr_bb: -39.521 hbond_lr_bb: -167.856 hbond_bb_sc: -51.921 hbond_sc: -34.036 dslf_fa13: -2.751 rama: -20.978 omega: 38.346 fa_dun: 314.772 p_aa_pp: -71.796 ref: 27.050 protocols.moves.ddGMover: round 48 mutate D1A -1092.27 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2822.124 -2257.699 fa_rep 0.440 513.084 225.757 fa_sol 0.750 1541.871 1156.403 fa_intra_rep 0.004 822.474 3.290 fa_elec 0.700 -244.771 -171.340 pro_close 1.000 1.777 1.777 hbond_sr_bb 1.170 -34.140 -39.944 hbond_lr_bb 1.170 -143.900 -168.363 hbond_bb_sc 1.170 -44.127 -51.628 hbond_sc 1.100 -33.986 -37.384 dslf_fa13 1.000 -2.917 -2.917 atom_pair_constraint 1.000 7.892 7.892 rama 0.200 -102.133 -20.427 omega 0.500 64.824 32.412 fa_dun 0.560 548.091 306.931 p_aa_pp 0.320 -228.250 -73.040 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1061.232 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2779.124 -2223.299 fa_rep 0.440 362.375 159.445 fa_sol 0.750 1518.909 1139.182 fa_intra_rep 0.004 825.774 3.303 fa_elec 0.700 -238.792 -167.154 pro_close 1.000 2.601 2.601 hbond_sr_bb 1.170 -33.745 -39.481 hbond_lr_bb 1.170 -143.226 -167.575 hbond_bb_sc 1.170 -43.255 -50.608 hbond_sc 1.100 -33.724 -37.097 dslf_fa13 1.000 -2.739 -2.739 atom_pair_constraint 1.000 3.691 3.691 rama 0.200 -105.477 -21.095 omega 0.500 77.450 38.725 fa_dun 0.560 564.935 316.364 p_aa_pp 0.320 -223.798 -71.615 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1090.303 protocols.moves.ddGMover: 49 score after mutation: residue D1A -1093.99 fa_atr: -2223.299 fa_rep: 159.445 fa_sol: 1139.182 fa_intra_rep: 3.303 fa_elec: -167.154 pro_close: 2.601 hbond_sr_bb: -39.481 hbond_lr_bb: -167.575 hbond_bb_sc: -50.608 hbond_sc: -37.097 dslf_fa13: -2.739 rama: -21.095 omega: 38.725 fa_dun: 316.364 p_aa_pp: -71.615 ref: 27.050 protocols.moves.ddGMover: round 49 mutate D1A -1093.99 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2821.691 -2257.353 fa_rep 0.440 518.148 227.985 fa_sol 0.750 1539.450 1154.587 fa_intra_rep 0.004 825.009 3.300 fa_elec 0.700 -238.121 -166.684 pro_close 1.000 1.813 1.813 hbond_sr_bb 1.170 -34.123 -39.923 hbond_lr_bb 1.170 -144.063 -168.554 hbond_bb_sc 1.170 -43.461 -50.849 hbond_sc 1.100 -30.952 -34.047 dslf_fa13 1.000 -2.905 -2.905 atom_pair_constraint 1.000 8.057 8.057 rama 0.200 -102.134 -20.427 omega 0.500 64.107 32.054 fa_dun 0.560 547.777 306.755 p_aa_pp 0.320 -228.219 -73.030 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1052.172 ------------------------------------------------------------ Scores Weight Raw Score Wghtd.Score ------------------------------------------------------------ fa_atr 0.800 -2777.362 -2221.889 fa_rep 0.440 363.399 159.896 fa_sol 0.750 1515.348 1136.511 fa_intra_rep 0.004 826.039 3.304 fa_elec 0.700 -229.962 -160.973 pro_close 1.000 2.627 2.627 hbond_sr_bb 1.170 -33.733 -39.468 hbond_lr_bb 1.170 -143.522 -167.921 hbond_bb_sc 1.170 -42.441 -49.656 hbond_sc 1.100 -30.240 -33.264 dslf_fa13 1.000 -2.734 -2.734 atom_pair_constraint 1.000 3.995 3.995 rama 0.200 -105.182 -21.036 omega 0.500 76.780 38.390 fa_dun 0.560 563.834 315.747 p_aa_pp 0.320 -224.263 -71.764 ref 1.000 27.050 27.050 --------------------------------------------------- Total weighted score: -1081.187 protocols.moves.ddGMover: 50 score after mutation: residue D1A -1085.18 fa_atr: -2221.889 fa_rep: 159.896 fa_sol: 1136.511 fa_intra_rep: 3.304 fa_elec: -160.973 pro_close: 2.627 hbond_sr_bb: -39.468 hbond_lr_bb: -167.921 hbond_bb_sc: -49.656 hbond_sc: -33.264 dslf_fa13: -2.734 rama: -21.036 omega: 38.390 fa_dun: 315.747 p_aa_pp: -71.764 ref: 27.050 protocols.moves.ddGMover: round 50 mutate D1A -1085.18 protocols.moves.ddGMover: mutate D1A wildtype_dG is: -1096.37 and mutant_dG is: -1096.73 ddG is: -0.361815 apps.public.ddg.ddg_monomer: mutation label for this round is D1A