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Supplementary data files of apo-PGP and CP1-PGP MD simulations

Starting configurations:
- apo-PGP_min_vac.pdb
- CP1-PGP_min_vac.pdb
These files contain the built starting structures with Mg-ion and coordinated 
water molecules after initial energy minimzation and prior to solvation in the
water box.

Final configurations:
- apo-PGP_final_snapshot.pdb
- CP1-PGP_final_snapshot.pdb
These files contain the final MD snapshots; all water molecules and counterions 
were removed except for the Mg-ion and its coordinated water molecules. 

Original chain IDs (C/D for apo-PGP, A/B for CP1-PGP) were added. 

In chains C (apo-PGP) and A (CP1-PGP), residue numbers are offset by -9 with 
respect to the actual sequence numbering, meaning that residue ALA 11 (the first 
resolved residue in the crystal structures) corresponds to ALA 2 in the MD files
(where the capping group ACE is residue 1). 

In chain D (apo-PGP) residue numbers are offset by +303, meaning that residue
ALA 11 of chain D in the crystal structure corresponds to ALA 314 in the MD file.

In chain B (CP1-PGP) residue numbers are offset by +304, meaning that residue
ALA 11 of chain B in the crystal structure corresponds to ALA 315 in the MD file.
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