├── DSDPFlex_pyTools ├── DSDPFlex_pyTools.egg-info │ ├── PKG-INFO │ ├── SOURCES.txt │ ├── dependency_links.txt │ ├── entry_points.txt │ └── top_level.txt ├── DSDP_Tools.egg-info │ ├── PKG-INFO │ ├── SOURCES.txt │ ├── dependency_links.txt │ ├── entry_points.txt │ └── top_level.txt ├── DSDP_Tools │ ├── DSDPFlex.py │ └── __init__.py ├── DSDP_out.log ├── README.md ├── build │ └── lib │ │ └── DSDP_Tools │ │ ├── DSDPFlex.py │ │ └── __init__.py ├── dist │ ├── DSDPFlex_pyTools-0.1-py3.10.egg │ ├── DSDP_Tools-0.1-py3.10.egg │ ├── DSDP_Tools-0.1-py3.12.egg │ └── DSDP_Tools-0.1-py3.9.egg ├── run_test.sh └── setup.py ├── DSDPFlex_v0.2 ├── CLI11.hpp ├── Call_Rescore.cuh ├── Copy_pdbqt_Format.cu ├── Copy_pdbqt_Format.cuh ├── DSDP_Sort.cu ├── DSDP_Sort.cuh ├── DSDP_Task.cu ├── DSDP_Task.cuh ├── DSDPflex ├── Flexible_Side_Chain.cu ├── Flexible_Side_Chain.cuh ├── Kernel.cu ├── Kernel.cuh ├── Makefile ├── Neighbor_Grid.cu ├── Neighbor_Grid.cuh ├── Partial_Rigid_Small_Molecule.cu ├── Partial_Rigid_Small_Molecule.cuh ├── Rigid_Protein.cu ├── Rigid_Protein.cuh ├── Rotamer_Sampling.cu ├── Rotamer_Sampling.cuh ├── Vina_Grid_Force_Field.cu ├── Vina_Grid_Force_Field.cuh ├── bbind02.May.lib ├── common.cu ├── common.cuh ├── help.txt ├── main_SingleRun_flex.cu ├── main_SingleRun_flex_catch.cu ├── main_SingleRun_flex_twice.cu └── rotamer.def ├── LICENSE ├── README.md ├── bin └── b ├── scripts ├── analyze_RMSD.py ├── make_box.py ├── prepare_box.py ├── prepare_flexres.py └── prepare_ligands.py └── test ├── apobind.txt ├── apobind_prepared ├── 1a30 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1bcu │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1bzc │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1c5z │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1e66 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1eby │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1g2k │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1gpk │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1gpn │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1h22 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1h23 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1k1i │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1lpg │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1mq6 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1nvq │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1o0h │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1o3f │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1o5b │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1owh │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1oyt │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1p1n │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1p1q │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1ps3 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1pxn │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1q8t │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1q8u │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1qf1 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1qkt │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1r5y │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1s38 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1sqa │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1syi │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1u1b │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1uto │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1vso │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1w4o │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1yc1 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1ydr │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1ydt │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1z6e │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 1z9g │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2al5 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2br1 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2brb │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2c3i │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2cbv │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2cet │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2fvd │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2fxs │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2hb1 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2iwx │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2j78 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2j7h │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2p15 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2p4y │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2pog │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2qbp │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2qbq │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2qbr │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2qe4 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2qnq │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2r9w │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2v7a │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2vkm │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2vw5 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2wbg │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2weg │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2wer │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2wn9 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2wnc │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2wtv │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2wvt │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2x00 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2xb8 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2xbv │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2xdl │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2xj7 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2xnb │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2xys │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2y5h │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2yfe │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2yge │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2yki │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2ymd │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2zb1 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2zcq │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2zcr │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2zda │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 2zy1 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3acw │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3ag9 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3ao4 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3arp │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3arq │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3aru │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3arv │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3ary │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3b1m │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3b27 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3bgz │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3bv9 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3cj4 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3d4z │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3d6q │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3dd0 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3dx1 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3dx2 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3dxg │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3e5a │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3e92 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3e93 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3ebp │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3ehy │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3ejr │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3f3a │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3f3c │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3f3d │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3f3e │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3fcq │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3fur │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3fv1 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3fv2 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3g2z │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3g31 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3gbb │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3gnw │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3gr2 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3gv9 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3gy4 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3jvr │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3jvs │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3jya │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3k5v │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3kgp │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3kr8 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3kwa │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3lka │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3mss │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3myg │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3n76 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3n7a │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3n86 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3nq9 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3nw9 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3nx7 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3o9i │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3oe4 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3oe5 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3ozs │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3ozt │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3p5o │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3pxf │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3pyy │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3qqs │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3r88 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3rlr │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3rsx │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3ryj │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3tsk │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3twp │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3u5j │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3u8k │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3u8n │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3u9q │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3udh │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3ueu │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3uev │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3uew │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3uex │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3ui7 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3uo4 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3up2 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3utu │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3uuo │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3wtj │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3zdg │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3zso │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3zsx │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 3zt2 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4abg │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4agn │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4agp │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4agq │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4cig │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4ciw │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4cr9 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4cra │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4crc │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4de1 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4de2 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4de3 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4djv │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4dld │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4dli │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4ea2 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4eo8 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4eor │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4f9w │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4gid │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4gkm │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4gr0 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4ih5 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4ih7 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4j21 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4j3l │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4jsz │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4jxs │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4k18 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4kz6 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4kzq │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4kzu │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4llx │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4lzs │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4m0z │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4mgd │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4mme │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4ogj │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4owm │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4qac │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4twp │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4ty7 │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4u4s │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4wiv │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 4x6p │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 5a7b │ ├── box.txt │ ├── ligand.pdbqt │ ├── receptor_flex.pdbqt │ └── receptor_rigid.pdbqt ├── 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