// Same as try20, but without active-site constraints.

// Barrel has 7 strands that are easy to find, but a TIM barrel has 8!
// (cellulases have only 7).
// CB constraints to get the barrel formed
// suggested strand composition of the barrel based on ss prediction + amino 
// acid preferences for being in specific positions in barrel +1a4mA alignment
// V4-M8
// L34-T38
// V66-G71
// L95-G99
// V126-S130
// S160-L163
// W186-G190

// Straightness constraints
constraint	V4.CB	M8.CB	13 14.6	16
constraint	L34.CB	T38.CB	13 14.6	16
constraint	V66.CB	R70.CB	13 14.6	16
constraint	L95.CA	G99.CA	13 14.6	16
constraint	V126.CB	S130.CB	13 14.6	16
constraint	S160.CB	H164.CB	13 14.6	16
// constraint	W186.CA	G190.CA	13 14.6	16



//strand1 -strand2
Constraint D5.CB L34.CB 3 5.12 6
Constraint L6.CB F35.CB 3 5.12 6
Constraint H7.CB A36.CB 3 5.12 6
Constraint M8.CB I37.CB 3 5.12 6

// strand2-strand3
Constraint F35.CB V66.CB        3 5.12 5.5
Constraint A36.CA G67.CA        3 5.12 5.5
Constraint I37.CB I68.CB        3 5.12 5.5
Constraint T38.CB L69.CB        3 5.12 5.5
		  
// bending constraint for strand3-hairpin
// Constraint L69.CA E73.CA	6 8.6 12


// CB constraints for hairpin

// constraint A74.CB	C85.CB		4 4.7 6
// constraint N75.CB	D84.CB		4 4.7 6
// constraint I76.CB	I83.CB		4 4.7 6
// constraint K77.CB	E82.CB		4 4.7 6	



//  strand3-strand4

Constraint G67.CA	I97.CA  3 5.12 5.5
Constraint I68.CB	A98.CB  3 5.12 5.5
Constraint L69.CA	G99.CA  3 5.12 5.5
Constraint R70.CB	F100.CB  3 5.12 5.5
Constraint G71.CA	H101.CA  3 5.12 5.5
			
// strand4-strand5

Constraint A98.CB 	V126.CB       3 5.12 6
Constraint G99.CA 	H127.CA       3 5.12 6
Constraint F100.CB	I128.CB       3 5.12 6
Constraint H101.CB 	I129.CB       3 5.12 6


// strand5-strand6

Constraint H127.CB S160.CB      3 5.12 6
Constraint I128.CB S161.CB      3 5.12 6
Constraint I129.CB F162.CB      3 5.12 6
Constraint S130.CB L163.CB      3 5.12 6

//strand6-strand7
Constraint S161.CB L189.CB      3 5.12 6
Constraint F162.CA G190.CA      3 5.12 6
Constraint L163.CB S191.CB      3 5.12 6
Constraint H164.CA D192.CB 	3 5.12 6


// close barrel

constraint L189.CB      V4.CB   3 5.12 8
constraint G190.CA      D5.CA   3 5.12 8
constraint S191.CB      L6.CB   3 5.12 8
constraint D192.CB	H7.CB   3 5.12 8
constraint S193.CB	M8.CB   3 5.12 8