Table III.

Procedure and modeling results for the larger loops EC2

GPCR	Procedure	Procedure outline
bRh	Geometry sampling	Fragment	172-178	172-182	172-187	172-192	172-195	172-200
		Inp	4.0	4.0	4.0	4.0	4.0	4.0
		Out	6.0	6.0	6.0	2.9	6.0	6.0
		Del	0.0	0.0	0.0	0.0	0.0	0.0
		Selected	15,345	358,343	6,656	20,912	69,755	119,309
	Energy calculation	Fragment	179-182	183-187	188-192			169-203
		ΔE, kcal/mol	6	7	7			20
		Selected	270	143	85			478
sRh	Geometry sampling	Fragment	171-177	171-182	171-186	171-191	171-194	171-197
		Inp	4.0	4.0	4.0	4.0	4.0	4.0
		Out	6.0	6.0	6.0	4.0	6.0	6.0
		Del	0.0	0.0	0.0	0.0	0.0	0.0
		Selected	30,360	1,228,400	30,476	165,916	446,435	158,643
	Energy calculation	Fragment	178-182	183-186	187-191			168-200
		ΔE, kcal/mol	10	10	10			20
		Selected	493	226	156			292
β2AR	Geometry sampling	Fragment	170-178		170-183	170-191	170-194	170-198
		Inp	4.0		4.0	4.0	3.5	4.0
		Out	7.5		8.0	6.0	3.5	6.0
		Del	0.0		0.0	1.0	0.0	0.0
		Selected	110,710		565,652	23,805	12,690	9,818
	Energy calculation	Fragment	179-183		184-191			167-201
		ΔE, kcal/mol	6		10			20
		Selected	22		315			129
β1AR	Geometry sampling	Fragment	178-185		178-191	178-199	178-202	178-206
		Inp	4.0		4.0	4.0	4.0	4.0
		Out	8.0		8.0	6.0	3.5	6.0
		Del	0.0		0.0	1.0	0.0	0.0
		Selected	14,305		597,932	35,079	22,930	18,969
	Energy calculation	Fragment	186-191		192-199			175-209
		ΔE, kcal/mol	6		8			20
		Selected	115		1,570			376
A2AR	Geometry sampling	Fragment	141-145		141-159	141-166	141-170	141-176
		Inp	4.0		4.0	4.0	3.5	4.0
		Out	6.0		8.0	6.0	3.5	6.0
		Del	0.0		0.0	1.0	0.0	0.0
		Selected	680		82,016	7,402	49,128	56,783
	Energy calculation	Fragment	146-159		160-166			138-179
		ΔE, kcal/mol	12		8			20
		Selected	2,162		1,877			255