├── .gitignore ├── LICENSE ├── README.rst ├── analyze_flex_ddG.py ├── ddG-backrub.xml ├── ddG-no_backrub_control.xml ├── extract_structures.py ├── fig-overview.png ├── inputs └── 1JTG │ ├── 1JTG_AB.pdb │ ├── chains_to_move.txt │ ├── mutations.mutfile │ ├── mutations.resfile │ ├── nataa_mutations.resfile │ ├── pdb2rosetta.resmap.json │ └── rosetta2pdb.resmap.json ├── run_example_1.py ├── run_example_2_saturation.py └── split_protocol ├── flex_ddG-backrub_step.xml ├── flex_ddG-mutation_step.xml └── split_commands.txt /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Kortemme-Lab/flex_ddG_tutorial/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Kortemme-Lab/flex_ddG_tutorial/HEAD/LICENSE -------------------------------------------------------------------------------- /README.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Kortemme-Lab/flex_ddG_tutorial/HEAD/README.rst -------------------------------------------------------------------------------- /analyze_flex_ddG.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Kortemme-Lab/flex_ddG_tutorial/HEAD/analyze_flex_ddG.py -------------------------------------------------------------------------------- /ddG-backrub.xml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Kortemme-Lab/flex_ddG_tutorial/HEAD/ddG-backrub.xml -------------------------------------------------------------------------------- /ddG-no_backrub_control.xml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Kortemme-Lab/flex_ddG_tutorial/HEAD/ddG-no_backrub_control.xml -------------------------------------------------------------------------------- /extract_structures.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Kortemme-Lab/flex_ddG_tutorial/HEAD/extract_structures.py -------------------------------------------------------------------------------- /fig-overview.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Kortemme-Lab/flex_ddG_tutorial/HEAD/fig-overview.png -------------------------------------------------------------------------------- /inputs/1JTG/1JTG_AB.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Kortemme-Lab/flex_ddG_tutorial/HEAD/inputs/1JTG/1JTG_AB.pdb -------------------------------------------------------------------------------- /inputs/1JTG/chains_to_move.txt: -------------------------------------------------------------------------------- 1 | B 2 | -------------------------------------------------------------------------------- /inputs/1JTG/mutations.mutfile: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Kortemme-Lab/flex_ddG_tutorial/HEAD/inputs/1JTG/mutations.mutfile -------------------------------------------------------------------------------- /inputs/1JTG/mutations.resfile: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Kortemme-Lab/flex_ddG_tutorial/HEAD/inputs/1JTG/mutations.resfile -------------------------------------------------------------------------------- /inputs/1JTG/nataa_mutations.resfile: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Kortemme-Lab/flex_ddG_tutorial/HEAD/inputs/1JTG/nataa_mutations.resfile -------------------------------------------------------------------------------- /inputs/1JTG/pdb2rosetta.resmap.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Kortemme-Lab/flex_ddG_tutorial/HEAD/inputs/1JTG/pdb2rosetta.resmap.json -------------------------------------------------------------------------------- /inputs/1JTG/rosetta2pdb.resmap.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Kortemme-Lab/flex_ddG_tutorial/HEAD/inputs/1JTG/rosetta2pdb.resmap.json -------------------------------------------------------------------------------- /run_example_1.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Kortemme-Lab/flex_ddG_tutorial/HEAD/run_example_1.py -------------------------------------------------------------------------------- /run_example_2_saturation.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Kortemme-Lab/flex_ddG_tutorial/HEAD/run_example_2_saturation.py -------------------------------------------------------------------------------- /split_protocol/flex_ddG-backrub_step.xml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Kortemme-Lab/flex_ddG_tutorial/HEAD/split_protocol/flex_ddG-backrub_step.xml -------------------------------------------------------------------------------- /split_protocol/flex_ddG-mutation_step.xml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Kortemme-Lab/flex_ddG_tutorial/HEAD/split_protocol/flex_ddG-mutation_step.xml -------------------------------------------------------------------------------- /split_protocol/split_commands.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Kortemme-Lab/flex_ddG_tutorial/HEAD/split_protocol/split_commands.txt --------------------------------------------------------------------------------