File size: 3,990 Bytes
96272bc | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 | <ROSETTASCRIPTS>
<SCOREFXNS>
<ScoreFunction name="fa_fxn" weights="talaris2014"/>
<ScoreFunction name="fa_fxn_cst" weights="talaris2014">
<Reweight scoretype="atom_pair_constraint" weight="1.0"/>
<Set fa_max_dis="9.0"/>
</ScoreFunction>
</SCOREFXNS>
<TASKOPERATIONS>
<ReadResfile name="res_mutate" filename="%%mutate_resfile_relpath%%"/>
</TASKOPERATIONS>
<RESIDUE_SELECTORS>
<Task name="resselector" fixed="0" packable="0" designable="1" task_operations="res_mutate"/>
<Neighborhood name="bubble_helper" selector="resselector" distance="%%neighbor_distance%%" include_focus_in_subset="true"/>
<NativeSelector name="bubble" residue_selector="bubble_helper" />
<PrimarySequenceNeighborhood name="bubble_adjacent" selector="bubble" lower="1" upper="1"/>
<StoredResidueSubset name="restore_neighbor_shell" subset_name="neighbor_shell"/>
<Not name="everythingelse" selector="restore_neighbor_shell"/>
</RESIDUE_SELECTORS>
<TASKOPERATIONS>
<OperateOnResidueSubset name="repackonly" selector="restore_neighbor_shell">
<RestrictToRepackingRLT/>
</OperateOnResidueSubset>
<OperateOnResidueSubset name="norepack" selector="everythingelse">
<PreventRepackingRLT/>
</OperateOnResidueSubset>
<UseMultiCoolAnnealer name="multicool" states="6"/>
<ExtraChiCutoff name="extrachizero" extrachi_cutoff="0"/>
<InitializeFromCommandline name="commandline_init"/>
<RestrictToRepacking name="restrict_to_repacking"/>
</TASKOPERATIONS>
<MOVERS>
<AddConstraintsToCurrentConformationMover name="addcst" use_distance_cst="1" coord_dev="0.5" min_seq_sep="0" max_distance="9" CA_only="1" bound_width="0.0" cst_weight="0.0"/>
<ClearConstraintsMover name="clearcst"/>
<MinMover name="minimize" scorefxn="fa_fxn_cst" chi="1" bb="1" type="lbfgs_armijo_nonmonotone" tolerance="%%min_tolerance%%" max_iter="%%min_max_iter%%" abs_score_convergence_threshold="%%min_abs_score_convergence_threshold%%"/>
<PackRotamersMover name="mutate" scorefxn="fa_fxn" task_operations="commandline_init,res_mutate,norepack,multicool"/>
<ReportToDB name="dbreport" batch_description="interface_ddG" database_name="ddG.db3">
<ResidueFeatures/>
<ScoreTypeFeatures/>
<ScoreFunctionFeatures scorefxn="fa_fxn"/>
<StructureScoresFeatures scorefxn="fa_fxn"/>
<HBondFeatures scorefxn="fa_fxn"/>
<InterfaceFeatures scorefxn="fa_fxn" pack_together="false"/>
</ReportToDB>
<ReportToDB name="structreport" batch_description="interface_ddG_struct" database_name="struct.db3">
<PoseConformationFeatures/>
<PdbDataFeatures/>
<JobDataFeatures/>
<ResidueFeatures/>
<PoseCommentsFeatures/>
<ProteinResidueConformationFeatures/>
<ResidueConformationFeatures/>
<RotamerFeatures/>
<ResidueBurialFeatures/>
</ReportToDB>
<SavePoseMover name="save_wt_bound_pose" restore_pose="0" reference_name="wt_bound_pose"/>
<LoadPDB name="load_backrub_pdb" filename="%%backrub_pdb_path%%"/>
<InterfaceDdGMover name="int_ddG_mover" wt_ref_savepose_mover="save_wt_bound_pose" chain_name="%%chainstomove%%" db_reporter="dbreport" scorefxn="fa_fxn"/>
<ScoreMover name="apply_score" scorefxn="fa_fxn_cst" verbose="0"/>
<StoreResidueSubset name="neighbor_shell_storer" subset_name="neighbor_shell" residue_selector="bubble_adjacent" />
</MOVERS>
<APPLY_TO_POSE>
</APPLY_TO_POSE>
<PROTOCOLS>
<Add mover_name="save_wt_bound_pose"/>
<Add mover_name="load_backrub_pdb"/>
<Add mover_name="neighbor_shell_storer"/>
<Add mover_name="addcst"/>
<Add mover_name="apply_score"/>
<Add mover_name="clearcst"/>
<Add mover_name="mutate"/>
<Add mover_name="addcst"/>
<Add mover_name="minimize"/>
<Add mover_name="clearcst"/>
<Add mover_name="structreport"/>
<Add mover_name="int_ddG_mover"/>
<Add mover_name="dbreport"/>
</PROTOCOLS>
<OUTPUT />
</ROSETTASCRIPTS>
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