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In order to operate, such pathway necessarily involves reaction or reactions, which bring the missing atoms into the pathway from dangling substrates.
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Entries with missing atoms in the subunit interfaces were discarded.
A nitrogen vacancy is a missing atom in the lattice, adjacent to a nitrogen atom.
The missing atoms were built with MODELLER73.
The residues were all mutated to alanine and the missing atoms built.
All the enzymatic structures were also checked for missing atoms, bonds, and contacts.
Hydrogen, missing atoms, bonds and charges were computed through Maestro.
To complete the missing atoms, e.g., side-chain atoms or hydrogen atoms, either PyMOL build-residue module or MD simulation software AMBER can be used.
Side-chains with missing atoms are re-constructed using Scrwl 4.0 [9], an important step because energy calculations are highly affected by missing atoms.
Missing side chains (F301, D332, and K5) were re-built, and the missing atoms of K5 were then minimized.
The missing atoms from the X-ray structures were added using the LEaP module in AmberTools13.
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