Use case: CypA

[jmichel80]

=== Attachment ===
Input:
1ak4_raw.pdb
Output:
1ak4_str_wat.pdb
1ak4_ready.pdb

=== Setup description ===

The crystallographic structure of human Cyclophilin A (CypA) in complex with the N-terminal domain of the HIV-1 capsid with PDBid: 1AK4 was used as initial template. The coordinates for the HIV-1 capsid, a second molecule of CypA and all hydrogen atoms were discarded. Standard protonation states were used for all tritratable protein residues and all histidine residues were modelled in their neutral ε-protonated tautomer. Coordinates of the water molecule oxigens present in the crystallographic structure were preserved to build the final complex structure.

cypa.zip