// 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

// Constraints to keep the conserved histidines H7 H9 H40 H101 H131
// H164 H194 and the conserved E73 and D192
// expected to be involved in metal binding close together in the C'
// end of the barrel 
// Constraint H7.ND1	H9.ND1  	0 5 10	
// Constraint H7.ND1	H40.ND1 	0 5 10	
// Constraint H7.ND1	E73.OE1 	0 5 10	
// Constraint H7.ND1	H101.ND1 	0 5 10	
// Constraint H7.ND1	H131.ND1 	0 5 10	
 Constraint H7.ND1	H164.ND1 	0 5 10	
// Constraint H7.ND1	D192.OD1 	0 5 10	
 Constraint H7.ND1	H194.ND1 	0 5 10	

 Constraint H9.ND1	H40.ND1 	0 5 10	
 Constraint H9.ND1	E73.OE1 	0 5 10	
// Constraint H9.ND1	H101.ND1 	0 5 10	
// Constraint H9.ND1	H131.ND1 	0 5 10	
// Constraint H9.ND1	H164.ND1 	0 5 10	
 Constraint H9.ND1	D192.OD1 	0 5 10	
 Constraint H9.ND1	H194.ND1 	0 5 10	
 
// Constraint H40.ND1	E73.OE1 	0 5 10	
 Constraint H40.ND1	H101.ND1 	0 5 10	
// Constraint H40.ND1	H131.ND1 	0 5 10	
// Constraint H40.ND1	H164.ND1 	0 5 10	
// Constraint H40.ND1	D192.OD1 	0 5 10	
// Constraint H40.ND1	H194.ND1 	0 5 10	
 
// Constraint E73.OE1	H101.ND1 	0 5 10	
// Constraint E73.OE1	H131.ND1 	0 5 10	
 Constraint E73.OE1	H164.ND1 	0 5 10	
 Constraint E73.OE1	D192.OD1 	0 5 10
// Constraint E73.OE1	H194.ND1 	0 5 10	
 
 Constraint H101.ND1	H131.ND1 	0 5 10	
// Constraint H101.ND1	H164.ND1 	0 5 10	
// Constraint H101.ND1	D192.OD1 	0 5 10	
// Constraint H101.ND1	H194.ND1 	0 5 10	
 
 Constraint H131.ND1	H164.ND1 	0 5 10	
// Constraint H131.ND1	D192.OD1 	0 5 10	
// Constraint H131.ND1	H194.ND1 	0 5 10	

 Constraint H164.ND1	D192.OD1 	0 5 10	
// Constraint H164.ND1	H194.ND1 	0 5 10	
// 
// Constraint D192.OD1	H194.ND1 	0 5 10 	



//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 6
Constraint A36.CA G67.CA        3 5.12 6
Constraint I37.CB I68.CB        3 5.12 6 
Constraint T38.CB L69.CB        3 5.12 6
		  
// 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	L95.CA  3 5.12 6
Constraint I68.CB	I96.CB  3 5.12 6
Constraint L69.CB	I97.CB  3 5.12 6
Constraint R70.CB	A98.CB  3 5.12 6
			
// strand4-strand5

Constraint I96.CB V126.CB       3 5.12 6
Constraint I97.CB H127.CB       3 5.12 6
Constraint A98.CB I128.CB       3 5.12 6
Constraint G99.CA I129.CA       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 S160.CB W186.CB      3 5.12 6
Constraint S161.CB V187.CB      3 5.12 6
Constraint F162.CB A188.CB      3 5.12 6
Constraint L163.CB L189.CB      3 5.12 6
Constraint H164.CA G190.CA	3 5.12 6


// close barrel

constraint V187.CB      V4.CB   3 5.12 6
constraint A188.CB      D5.CB   3 5.12 6
constraint L189.CB      L6.CB   3 5.12 6
constraint G190.CA	H7.CA   3 5.12 6