TABLE 3.

Internal coordinates corresponding to lowest-energy minimum for Met-enkephalin, found in this work (columns 3–6) and previous work (last two columns)

	Torsion	E/2π	E/2	E/3π	E/3		E/3(b)
Tyr1	χ1	−179.8	−172.6	59.9	−173.2	−174.2	−173.2
	χ2	68.6	−101.3	94.1	−100.7	−85.2	−100.5
	χ6	−34.7	14.1	−21.3	13.7	2.8	13.6
	φ	−86.3	−85.8	168.1	−83.1	−162.7	−83.5
	ψ	153.7	156.2	0.9	155.8	−41.7	155.8
	ω	180.0	−176.9	180.0	−177.1	180.0	177.2
Gly2	φ	−161.5	−154.5	126.8	−154.2	65.8	−154.3
	ψ	71.1	83.7	−21.2	85.8	−87.0	86.0
	ω	180.0	168.6	180.0	168.5	180.0	168.5
Gly3	φ	64.1	83.7	83.7	83.0	−157.3	83.0
	ψ	−93.5	−73.9	−61.6	−75.0	34.9	−75.1
	ω	180.0	−170.1	180.0	−170.0	180.0	−169.9
Phe4	χ1	179.8	58.8	58.6	58.9	52.4	58.8
	χ2	−100.0	−85.4	92.9	−85.5	−96.0	−85.5
	φ	−81.7	−137.0	−128.2	−136.8	−158.8	−136.9
	ψ	−29.2	19.3	18.8	19.1	159.5	19.1
	ω	180.0	−174.1	180.0	−174.1	180.0	−174.1
Met5	χ1	−65.1	52.8	55.7	52.9	−66.1	52.9
	χ2	−179.2	175.3	−178.6	175.3	−179.6	175.3
	χ3	−179.3	−179.8	177.0	−179.9	−179.9	−179.9
	χ4	−179.9	61.4	−179.3	−178.6	60.1	61.4
	φ	−80.7	−163.6	−162.1	−163.4	−82.4	−163.5
	ψ	143.5	160.4	7.5	160.8	134.1	161.0
	ω	180.0	−179.7	180.0	−179.8	180.0	−179.8
E (kcal/mol)		−10.72	−12.91	−10.90	−12.43	−10.85	−11.71

In the columns labeled E/2 and E/3, the coordinates were obtained based on the ECEPP/2 and ECEPP/3 potentials, respectively. A subscript π indicates the fact that the peptide angles ω of the structure were fixed at 180° in the minimization process. The last two columns, labeled and E/3^(b), contain the internal coordinates that can be found in Eisenmenger and Hansmann (11) and Androulakis et al. (13), respectively, for comparison.