// Basically the same as try8.constraints
// Changes:	
//	HH constraints changed to 2 sets of 3
// 	CB constraints added for hairpin centered at V79D80.

// Constraints to keep the conserved histidines H7 H9 H40 
// expected to be involved in metal binding close together in the C'
// end of the barrel 
Constraint H7.CE1	H40.CE1 	4 7 15	
Constraint H7.CE1	H9.CE1  	4 7 15	
Constraint H9.CE1	H40.CE1 	4 7 15	

// Constraints to keep the conserved histidines H101 H133 H194
// expected to be involved in metal binding close together in the C'
// end of the barrel 

Constraint H101.CE1	H131.CE1	4 7 15	
Constraint H101.CE1	H194.CE1	4 7 15	
Constraint H131.CE1	H194.CE1	4 7 15	


// 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


// 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-M6  
// L34-L38
// V66-G71
// L95-G99
// V126-S130
// S160-L163
// V186-G190
// ?

//strand1 -strand2
Constraint 30	262	3 5.12 7	// CBs  V4  L34
Constraint 37	270	3 5.12 7	// CBs	D5  F35
Constraint 45	281	3 5.12 7	// CBs  L6  A36
Constraint 53	286	3 5.12 7	// CBs  H7  I37
Constraint 63	294	3 5.12 7	// CAs  M8  T38

// changing register of strand2-strand3
Constraint L34.CB G67.CA	3 5.12 7	// CBs  L34 G67
Constraint F35.CB I68.CB	3 5.12 7	// CBs  F35 I68 
Constraint A36.CB L69.CB	3 5.12 7	// CBs  A36 L69
Constraint I37.CB R70.CB	3 5.12 7	// CBs  I37 R70

// adding parallel Hbonds constraints  based on 1ezw 
Constraint F35.N G67.O	2.0 2.7 3.2	
Constraint F35.O L69.N	2.0 2.7 3.2	
Constraint I37.N L69.O	2.0 2.7 3.2 
	
 
//  strand3-strand4
Constraint 537  754	3 5.12 7	// CBs  G67 I96
Constraint 542	762	3 5.12 7	// CBs  I68 I97
Constraint 550	770	3 5.12 7	// CBs  L69 A98
Constraint 558	774	3 5.12 7	// CBs  R70 G99 (CA)

// changing strand4-strand5

Constraint I96.CB I128.CB	3 5.12 7	// CBs  I96 I128
Constraint I97.CB I129.CB	3 5.12 7	// CBs  I97 I129
Constraint A98.CB S130.CB	3 5.12 7	// CBs  A98 S130
Constraint G99.CA H131.CB	3 5.12 7	// CBs  G99 (CA) H131

// strand5-strand6
Constraint I128.CB S160.CB	3 5.12 7	// CBs  I128 S160
Constraint I129.CB S161.CB	3 5.12 7	// CBs  I129 S161
Constraint S130.CB F162.CB	3 5.12 7	// CBs  S130 F162
Constraint S130.CB F162.CB	3 5.12 7	// CBs  H131 L163

//adding Hbonds constraints to strand5-stran6 parallel interactions based on 1a4m
Constraint I129.N S160.O	2.0 2.7 3.2	
Constraint I129.O F162.N	2.0 2.7 3.2	
Constraint H131.N F162.O	2.0 2.7 3.2	

//strand6-strand7
Constraint S161.CB V187.CB	3 5.12 7	// CBs  S161 V187
Constraint F162.CB A188.CB	3 5.12 7	// CBs  F162 A188
Constraint L163.CB L189.CB	3 5.12 7	// CBs  L163 L189

//adding Hbonds xonstraints to strand6-strand7 parallel interactions based on 1a4m
Constraint S161.O A188.N	2 2.7 3.2
Constraint L163.N A188.O	2 2.7 3.2
Constraint L163.O G190.N	2 2.7 3.2