Combined molecular dynamics and continuum solvent studies of the pre-pore Cry4Aa trimer suggest its stability in solution and how it may form pore

Table 1 Amino acid residues at the inter-subunit interfaces of the pre-pore Cry4Aa trimer

Percentage of time in contact	Helix α2 (res95-126) of monomer M_i	Helix α3 (res130-157) of monomer M_i	Helix α4 (res169-191) of monomer M_i+1	Helix α6 (res249-276) of monomer M_i+1
Group 1		Lys¹³⁹	Thr¹⁷²	Leu^243b
~100% or more^a		Asn¹⁴²	Gln¹⁷⁵	Pro^244b
		Arg¹⁴³	Leu¹⁷⁶	Thr^245b
		Asn¹⁴⁶	Tyr¹⁷⁹	Ala^246b
		Val¹⁴⁷	His¹⁸⁰	Ile^247b
		Thr¹⁵⁰	Gln¹⁸²
			Asn¹⁸³
			Pro¹⁸⁶
			Glu¹⁸⁷
			Asn¹⁹⁰
			Ser¹⁹¹
Group 2
	Asp¹⁰⁹	Thr¹³²	Thr¹⁶⁷	Glu^241b
	Gln¹¹⁰	Ser¹³⁵	Asp¹⁶⁹	Pro^242b
more than 70% but less than 100%		Asn¹³⁶	Gln¹⁷³	Asp^248b
		Asn¹³⁸	His¹⁷⁸	Pro²⁵¹
		Asn¹⁵³	Val¹⁸⁹	Val²⁵²
		His¹⁵⁴	Pro^{194 c}	Lys²⁵⁵

Two groups of amino acid residues located at the inter-subunit interface of Cry4Aa monomers M_i and M_i+1 in Cry4Aa trimer where i and i+1 run in cyclic of 1, 2, and 3. ^aThe percentage of more than 100% was due to some residues were counted more than once because they were within two or more inter-subunit interfaces of Cry4Aa trimer. ^bResidues on the loop between α5 and α6. ^cResidue on the loop between α4 and α5.