*HEADER    METAL BINDING PROTEIN                   16-MAY-02   1J5M              
*TITLE     SOLUTION STRUCTURE OF THE SYNTHETIC 113CD_3 BETA_N DOMAIN             
*TITLE    2 OF LOBSTER METALLOTHIONEIN-1                                         
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: METALLOTHIONEIN-1;                                         
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: BETA_N DOMAIN (RESIDUES 1-28);                             
*COMPND   5 SYNONYM: CUMT-1;                                                     
*COMPND   6 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED. THE           
*SOURCE   4 SEQUENCE OF THE PEPTIDE IS NATURALLY FOUND IN HOMARUS                
*SOURCE   5 AMERICANUS (AMERICAN LOBSTER).                                       
*KEYWDS    METALLOTHIONEIN, BETA-DOMAIN, METAL-SULFUR-CLUSTER, 2D-NMR,           
*KEYWDS   2 113CD-NMR, CONFORMATIONAL CHANGES, HN-S-HYDROGEN BONDS               
*EXPDTA    NMR, MINIMIZED AVERAGE STUCTURE                                       
*AUTHOR    A.MUNOZ, F.H.FORSTERLING, C.F.SHAW III, D.H.PETERING                  
*REVDAT   1   22-MAY-02 1J5M    0                                                

START_OF_NOE_DATA
! strong NOE's <=2.7A  int > 5200000
assign ( resid 17 and name HN )(resid 16 and name HB1 ) 2.7 0.900 0.000
assign ( resid 9 and name HN )(resid 8 and name HB2 ) 2.7 0.900 0.000
assign ( resid 20 and name HN )(resid 20 and name HB2 ) 2.7 0.900 0.000
assign ( resid 15 and name HN )(resid 15 and name HA2 ) 2.7 0.900 0.000
assign ( resid 22 and name HN )(resid 22 and name HB2 ) 2.7 0.900 0.000
assign ( resid 28 and name HN )(resid 27 and name HB2 ) 2.7 0.900 0.000
assign ( resid 18 and name HN )(resid 18 and name HA ) 2.7 0.900 0.000
assign ( resid 27 and name HB2 )(resid 27 and name HA ) 2.7 0.900 0.000
assign ( resid 11 and name HN )(resid 11 and name HB1 ) 2.7 0.900 0.000
assign ( resid 5 and name HN )(resid 5 and name HA ) 2.7 0.900 0.000
assign ( resid 9 and name HN )(resid 9 and name HA ) 2.7 0.900 0.000
assign ( resid 23 and name HG2* )(resid 23 and name HA ) 3.2 1.600 0.000
assign ( resid 13 and name HN )(resid 14 and name HN ) 2.7 0.900 0.000
assign ( resid 18 and name HG2* )(resid 18 and name HA ) 3.2 1.600 0.000
assign ( resid 8 and name HD* )(resid 8 and name HG1 ) 2.7 0.900 0.000
assign ( resid 14 and name HN )(resid 14 and name HA2 ) 2.7 0.900 0.000
assign ( resid 21 and name HN )(resid 20 and name HA ) 2.7 0.900 0.000
assign ( resid 17 and name HN )(resid 16 and name HA ) 2.7 0.900 0.000
assign ( resid 19 and name HN )(resid 18 and name HB ) 2.7 0.900 0.000
assign ( resid 23 and name HN )(resid 22 and name HA ) 2.7 0.900 0.000
assign ( resid 17 and name HG* )(resid 18 and name HG2* ) 3.2 1.600 0.000
assign ( resid 13 and name HN )(resid 13 and name HB2 ) 2.7 0.900 0.000 ! changed from medium to strong
assign ( resid 10 and name HB1 )(resid 10 and name HA ) 2.7 0.900 0.000 ! changed from medium to strong
assign ( resid 22 and name HB1 )(resid 5 and name HB* ) 2.7 0.900 0.000 !changed back to strong

assign ( resid 16 and name HN )(resid 16 and name HB2 ) 2.700 0.900 0.000
assign ( resid 27 and name HN )(resid 27 and name HB1 ) 2.700 0.900 0.000


! medium NOE's ,<3.5A  Int >1,000,000 <5,200,000

assign ( resid 5 and name HN )(resid 4 and name HB1 ) 3.600 1.800 0.000
assign ( resid 14 and name HN )(resid 14 and name HA1 ) 3.600 1.800 0.000 ! added 05/22/2000
assign ( resid 11 and name HN )(resid 10 and name HN ) 3.600 1.800 0.000  ! changed from strong to medium
assign ( resid 6 and name HN )(resid 7 and name HN ) 3.600 1.800 0.000
assign ( resid 12 and name HN )(resid 13 and name HN ) 3.600 1.800 0.000
assign ( resid 22 and name HN )(resid 22 and name HA ) 3.600 1.800 0.000
assign ( resid 13 and name HN )(resid 13 and name HG* ) 4.300 2.50000 0.000
assign ( resid 8 and name HN )(resid 8 and name HG1 ) 3.600 1.800 0.000
assign ( resid 15 and name HN )(resid 13 and name HB1 ) 3.600 1.800 0.000
assign ( resid 14 and name HN )(resid 13 and name HA ) 3.600 1.800 0.000
assign ( resid 5 and name HN )(resid 4 and name HB2 ) 3.600 1.800 0.000
assign ( resid 21 and name HN )(resid 21 and name HA ) 3.600 1.800 0.000
assign ( resid 22 and name HA )(resid 22 and name HB2 ) 3.600 1.800 0.000
assign ( resid 4 and name HN )(resid 3 and name HD1 ) 3.600 1.800 0.000
assign ( resid 28 and name HN )(resid 27 and name HB1 ) 3.600 1.800 0.000
assign ( resid 11 and name HN )(resid 12 and name HN ) 3.600 1.800 0.000
assign ( resid 13 and name HN )(resid 13 and name HB1 ) 3.600 1.800 0.000
assign ( resid 19 and name HN )(resid 19 and name HA1 ) 3.600 1.800 0.000
assign ( resid 24 and name HA )(resid 24 and name HB1 ) 3.600 1.800 0.000
assign ( resid 19 and name HN )(resid 18 and name HG2* ) 4.100 2.300 0.000
assign ( resid 3 and name HD1 )(resid 17 and name HB1 ) 3.600 1.800 0.000 
assign ( resid 21 and name HG* )(resid 21 and name HA ) 3.600 1.800 0.000
assign ( resid 7 and name HN )(resid 7 and name HB2 ) 3.600 1.800 0.000
assign ( resid 4 and name HN )(resid 4 and name HA ) 3.600 1.800 0.000
assign ( resid 6 and name HA )(resid 6 and name HB2 ) 3.600 1.800 0.000
assign ( resid 11 and name HB1 )(resid 11 and name HA ) 3.600 1.800 0.000
assign ( resid 18 and name HA )(resid 18 and name HG2* ) 4.100 2.300 0.000
assign ( resid 28 and name HN )(resid 28 and name HA ) 3.600 1.800 0.000
assign ( resid 5 and name HN )(resid 6 and name HN ) 3.600 1.800 0.000
assign ( resid 7 and name HB2 )(resid 7 and name HA ) 3.600 1.800 0.000
assign ( resid 7 and name HN )(resid 6 and name HN ) 3.600 1.800 0.000
assign ( resid 13 and name HN )(resid 12 and name HB* ) 4.100 2.300 0.000
assign ( resid 12 and name HN )(resid 11 and name HA ) 3.600 1.800 0.000 
assign ( resid 15 and name HN )(resid 14 and name HA2 ) 3.600 1.800 0.000
assign ( resid 26 and name HN )(resid 26 and name HB2 ) 3.600 1.800 0.000
assign ( resid 12 and name HN )(resid 12 and name HA ) 3.600 1.800 0.000
assign ( resid 26 and name HN )(resid 25 and name HB1 ) 3.600 1.800 0.000
assign ( resid 26 and name HG2 )(resid 25 and name HB2 ) 3.600 1.800 0.000
assign ( resid 8 and name HN )(resid 8 and name HA ) 3.600 1.800 0.000
assign ( resid 28 and name HN )(resid 27 and name HN ) 3.600 1.800 0.000
assign ( resid 13 and name HN )(resid 13 and name HA ) 3.600 1.800 0.000
assign ( resid 12 and name HN )(resid 15 and name HA1 ) 3.600 1.800 0.000
assign ( resid 24 and name HN )(resid 24 and name HA ) 3.600 1.800 0.000
assign ( resid 24 and name HN )(resid 23 and name HN ) 3.600 1.800 0.000
assign ( resid 12 and name HN )(resid 11 and name HB2 ) 3.600 1.800 0.000
assign ( resid 8 and name HB1 )(resid 8 and name HA ) 3.600 1.800 0.000
assign ( resid 11 and name HN )(resid 11 and name HB2 ) 3.600 1.800 0.000
assign ( resid 27 and name HN )(resid 27 and name HB2 ) 3.600 1.800 0.000
assign ( resid 6 and name HN )(resid 6 and name HB1 ) 3.600 1.800 0.000
assign ( resid 15 and name HN )(resid 15 and name HA1 ) 3.600 1.800 0.000
assign ( resid 18 and name HN )(resid 17 and name HB1 ) 3.600 1.800 0.000
assign ( resid 6 and name HN )(resid 6 and name HA ) 3.600 1.800 0.000
assign ( resid 5 and name HB* )(resid 5 and name HA ) 3.600 1.800 0.000
assign ( resid 14 and name HN )(resid 15 and name HN ) 3.600 1.800 0.000
assign ( resid 20 and name HN )(resid 20 and name HA ) 3.600 1.800 0.000
assign ( resid 21 and name HN )(resid 22 and name HN ) 3.600 1.800 0.000
assign ( resid 23 and name HN )(resid 23 and name HA ) 3.600 1.800 0.000
assign ( resid 10 and name HG1 )(resid 10 and name HA ) 3.600 1.800 0.000
assign ( resid 20 and name HN )(resid 19 and name HN ) 3.600 1.800 0.000
assign ( resid 22 and name HN )(resid 22 and name HB1 ) 3.600 1.800 0.000
assign ( resid 11 and name HN )(resid 11 and name HA ) 3.600 1.800 0.000
assign ( resid 10 and name HN )(resid 10 and name HG2 ) 3.600 1.800 0.000
assign ( resid 24 and name HN )(resid 24 and name HB2 ) 3.600 1.800 0.000
assign ( resid 23 and name HN )(resid 23 and name HG2* ) 4.100 2.300 0.000
assign ( resid 6 and name HN )(resid 5 and name HA ) 3.600 1.800 0.000
assign ( resid 24 and name HN )(resid 25 and name HN ) 3.600 1.800 0.000
assign ( resid 16 and name HN )(resid 15 and name HN ) 3.600 1.800 0.000
assign ( resid 8 and name HD* )(resid 8 and name HE* ) 3.600 1.800 0.000
assign ( resid 12 and name HN )(resid 12 and name HB* ) 4.100 2.300 0.000
assign ( resid 20 and name HN )(resid 20 and name HB1 ) 3.600 1.800 0.000
assign ( resid 9 and name HN )(resid 9 and name HB2 ) 3.600 1.800 0.000
assign ( resid 9 and name HN )(resid 9 and name HB1 ) 3.600 1.800 0.000
assign ( resid 5 and name HN )(resid 4 and name HA ) 3.600 1.800 0.000
assign ( resid 28 and name HN )(resid 28 and name HB* ) 4.100 2.300 0.000
assign ( resid 6 and name HN )(resid 6 and name HG* ) 3.600 1.800 0.000
assign ( resid 16 and name HB1 )(resid 16 and name HA ) 3.600 1.800 0.000
assign ( resid 21 and name HN )(resid 21 and name HG* ) 4.300 2.500 0.000
assign ( resid 17 and name HN )(resid 17 and name HB2 ) 3.600 2.500 0.000
assign ( resid 6 and name HN )(resid 6 and name HB2 ) 3.600 1.800 0.000
assign ( resid 19 and name HN )(resid 19 and name HA2 ) 3.600 1.800 0.000
assign ( resid 8 and name HN )(resid 7 and name HN ) 3.600 1.800 0.000
assign ( resid 16 and name HN )(resid 16 and name HB1 ) 3.600 1.800 0.000
assign ( resid 17  and name HN )(resid 16 and name HB2 ) 3.600 1.800 0.000

! weak NOE's  <=4.5A  Int < 1000000
assign ( resid 15 and name HN )(resid 14 and name HA1 ) 4.500 2.700 0.000 ! added May 23 2000
assign ( resid 25 and name HN )(resid 24 and name HB1 ) 4.500 2.700 0.000
assign ( resid 24 and name HN )(resid 22 and name HB2 ) 4.500 2.700 0.000
assign ( resid 25 and name HN )(resid 25 and name HB1 ) 4.500 2.700 0.000
assign ( resid 22 and name HN )(resid 5 and name HB* ) 4.500 3.500 0.000
assign ( resid 10 and name HN )(resid 11 and name HB2 ) 4.500 2.700 0.000
assign ( resid 23 and name HN )(resid 22 and name HB1 ) 4.500 2.700 0.000
assign ( resid 21 and name HN )(resid 22 and name HB2 ) 4.500 2.700 0.000
assign ( resid 20 and name HN )(resid 17 and name HB1 ) 4.500 2.700 0.000
assign ( resid 24 and name HN )(resid 22 and name HB1 ) 4.500 2.700 0.000
assign ( resid 4 and name HN )(resid 4 and name HB1 ) 4.500 2.700 0.000
assign ( resid 23 and name HN )(resid 22 and name HB2 ) 4.500 2.700 0.000
assign ( resid 20 and name HN )(resid 19 and name HA1 ) 4.500 2.700 0.000
assign ( resid 5 and name HN )(resid 5 and name HB* ) 4.500 3.500 0.000
assign ( resid 18 and name HN )(resid 18 and name HG2* ) 5.000 3.200 0.000
assign ( resid 21 and name HN )(resid 22 and name HA ) 4.500 2.700 0.000
assign ( resid 16 and name HN )(resid 15 and name HA2 ) 4.500 2.700 0.000
assign ( resid 22 and name HN )(resid 21 and name HG* ) 4.500 2.700 0.000
assign ( resid 15 and name HN )(resid 13 and name HG* ) 4.500 2.700 0.000
assign ( resid 4 and name HN )(resid 3 and name HD2 ) 4.500 2.700 0.000
assign ( resid 8 and name HN )(resid 5 and name HA ) 4.500 2.700 0.000
assign ( resid 17 and name HN )(resid 20 and name HB1 ) 4.500 2.700 0.000
assign ( resid 18 and name HN )(resid 17 and name HB2 ) 4.500 3.500 0.000
assign ( resid 4 and name HN )(resid 4 and name HB2 ) 4.500 2.700 0.000
assign ( resid 14 and name HN )(resid 13 and name HB2 ) 4.500 2.700 0.000
assign ( resid 8 and name HG2 )(resid 8 and name HE* ) 4.500 2.700 0.000
assign ( resid 8 and name HN )(resid 8 and name HG2 ) 4.500 2.700 0.000
assign ( resid 24 and name HN )(resid 22 and name HA ) 4.500 2.700 0.000
assign ( resid 21 and name HN )(resid 22 and name HB2 ) 4.500 2.700 0.000
assign ( resid 7 and name HN )(resid 7 and name HB1 ) 4.500 2.700 0.000
assign ( resid 25 and name HN )(resid 24 and name HB2 ) 4.500 2.700 0.000
assign ( resid 8 and name HN )(resid 8 and name HB1 ) 4.500 2.700 0.000
assign ( resid 12 and name HN )(resid 11 and name HB1 ) 4.500 2.700 0.000
assign ( resid 8 and name HN )(resid 6 and name HN ) 4.500 2.700 0.000
assign ( resid 13 and name HN )(resid 10 and name HA ) 4.500 2.700 0.000
assign ( resid 22 and name HB2 )(resid 22 and name HA ) 4.500 2.700 0.000
assign ( resid 17 and name HN )(resid 17 and name HD* ) 4.500 2.700 0.000
assign ( resid 21 and name HN )(resid 21 and name HB1 ) 4.500 2.700 0.000
assign ( resid 8 and name HN )(resid 7 and name HB1 ) 4.500 2.700 0.000
assign ( resid 8 and name HN )(resid 7 and name HB2 ) 4.500 2.700 0.000
assign ( resid 15 and name HN )(resid 11 and name HA ) 4.500 2.700 0.000
assign ( resid 17 and name HN )(resid 17 and name HB1 ) 4.500 2.700 0.000
assign ( resid 20 and name HN )(resid 19 and name HA2 ) 4.500 2.700 0.000
assign ( resid 25 and name HN )(resid 25 and name HB2 ) 4.500 2.700 0.000
assign ( resid 8 and name HN )(resid 7 and name HA ) 4.500 2.700 0.000
assign ( resid 5 and name HN )(resid 10 and name HG1 ) 4.500 2.700 0.000
assign ( resid 26 and name HN )(resid 25 and name HB2 ) 4.500 2.700 0.000
assign ( resid 16 and name HN )(resid 14 and name HA2 ) 4.500 2.700 0.000 ! retintroduced 5/23 2000
assign ( resid 9 and name HN )(resid 8 and name HB1 ) 4.500 2.700 0.000
assign ( resid 22 and name HN )(resid 21 and name HA ) 4.500 2.700 0.000
assign ( resid 22 and name HA )(resid 23 and name HN ) 4.500 2.700 0.000
assign ( resid 12 and name HB* )(resid 12 and name HA ) 5.0 2.700 0.000
assign ( resid 24 and name HB2 )(resid 24 and name HA ) 4.500 2.700 0.000
assign ( resid 10 and name HN )(resid 10 and name HG1 ) 4.500 2.700 0.000
assign ( resid 8 and name HN )(resid 8 and name HB2 ) 4.500 2.700 0.000
assign ( resid 22 and name HA )(resid 22 and name HB1 ) 4.500 2.700 0.000
assign ( resid 7 and name HA )(resid 7 and name HB2 ) 4.500 2.700 0.000
assign ( resid 14 and name HN )(resid 16 and name HN ) 4.500 2.700 0.000
assign ( resid 24 and name HN )(resid 24 and name HB1 ) 4.500 2.700 0.000
assign ( resid 15 and name HN )(resid 13 and name HB2 ) 4.500 2.700 0.000
assign ( resid 24 and name HB1 )(resid 24 and name HA ) 4.500 2.700 0.000
assign ( resid 13 and name HN )(resid 12 and name HA ) 4.500 2.700 0.000
assign ( resid 22 and name HN )(resid 20 and name HA ) 4.500 2.700 0.000
assign ( resid 6 and name HB1 )(resid 6 and name HA ) 4.500 2.700 0.000
assign ( resid 4 and name HN )(resid 3 and name HA ) 4.500 2.700 0.000
assign ( resid 26 and name HG1 )(resid 25 and name HB2 ) 4.500 2.700 0.000
assign ( resid 25 and name HN )(resid 24 and name HA ) 4.500 2.700 0.000
assign ( resid 6 and name HA )(resid 6 and name HB1 ) 4.500 2.700 0.000
assign ( resid 21 and name HN )(resid 21 and name HD* ) 4.500 2.700 0.000
assign ( resid 5 and name HA )(resid 5 and name HB* ) 4.500 2.700 0.000
assign ( resid 5 and name HN )(resid 10 and name HG2 ) 4.500 2.700 0.000
assign ( resid 26 and name HN )(resid 26 and name HB1 ) 4.500 2.700 0.000
assign ( resid 18 and name HN )(resid 16 and name HB1 ) 4.500 2.700 0.000
assign ( resid 5 and name HB* )(resid 22 and name HA ) 4.500 2.700 0.000
assign ( resid 26 and name HB1 )(resid 25 and name HA ) 4.500 2.700 0.000
assign ( resid 27 and name HB1 )(resid 27 and name HA ) 4.500 2.700 0.000

! removed NOE's to 3 HG* due to ambiguity
assign ( resid 20 and name HN )(resid 18 and name HG2* ) 6.300 4.500 0.000
assign ( resid 24 and name HN )(resid 23 and name HG2* ) 6.300 4.500 0.000
assign ( resid 5 and name HN )(resid 6 and name HG* ) 5.800 4.000 0.000
assign ( resid 5 and name HN )(resid 6 and name HB2 ) 5.800 4.000 0.000
assign ( resid 5 and name HN )(resid 6 and name HA ) 5.800 4.000 0.000
assign ( resid 5 and name HN )(resid 16 and name HA ) 5.800 4.000 0.000
assign ( resid 22 and name HN )(resid 21 and name HD* ) 5.800 4.000 0.000
assign ( resid 22 and name HN )(resid 21 and name HB1 ) 5.800 4.000 0.000
assign ( resid 22 and name HN )(resid 3 and name HD1 ) 5.800 4.000 0.000
assign ( resid 23 and name HN )(resid 24 and name HB2 ) 5.800 4.000 0.000
assign ( resid 12 and name HN )(resid 13 and name HB1 ) 5.800 4.000 0.000
assign ( resid 12 and name HN )(resid 10 and name HG1 ) 5.800 4.000 0.000
assign ( resid 9 and name HN )(resid 8 and name HG2 ) 5.800 4.000 0.000
assign ( resid 9 and name HN )(resid 8 and name HG1 ) 5.800 4.000 0.000
assign ( resid 10 and name HN )(resid 11 and name HB1 ) 5.800 4.000 0.000
assign ( resid 10 and name HN )(resid 5 and name HB* ) 5.800 4.000 0.000
assign ( resid 6 and name HN )(resid 7 and name HB2 ) 5.800 4.000 0.000
assign ( resid 6 and name HN )(resid 4 and name HB1 ) 5.800 4.000 0.000
assign ( resid 6 and name HN )(resid 5 and name HB* ) 5.800 4.000 0.000
assign ( resid 27 and name HN )(resid 26 and name HD* ) 5.800 4.000 0.000
assign ( resid 27 and name HN )(resid 26 and name HB1 ) 5.800 4.000 0.000
assign ( resid 27 and name HN )(resid 26 and name HG2 ) 5.800 4.000 0.000
assign ( resid 11 and name HN )(resid 25 and name HB2 ) 5.800 4.000 0.000
assign ( resid 11 and name HN )(resid 25 and name HB1 ) 5.800 4.000 0.000
assign ( resid 11 and name HN )(resid 12 and name HB* ) 6.300 4.500 0.000
assign ( resid 14 and name HN )(resid 12 and name HB* ) 6.300 4.500 0.000
assign ( resid 14 and name HN )(resid 13 and name HB1 ) 5.800 4.000 0.000
assign ( resid 14 and name HN )(resid 13 and name HG* ) 5.800 4.000 0.000
assign ( resid 14 and name HN )(resid 15 and name HA2 ) 5.800 4.000 0.000
assign ( resid 8 and name HN )(resid 8 and name HD* ) 5.800 4.000 0.000
assign ( resid 8 and name HN )(resid 9 and name HB2 ) 5.800 4.000 0.000
assign ( resid 8 and name HN )(resid 5 and name HB* ) 5.800 4.000 0.000
assign ( resid 13 and name HN )(resid 11 and name HB2 ) 5.800 4.000 0.000
assign ( resid 8 and name HN )(resid 6 and name HA ) 5.800 4.000 0.000
assign ( resid 4 and name HN )(resid 6 and name HG* ) 5.800 4.000 0.000
assign ( resid 4 and name HN )(resid 6 and name HB2 ) 5.800 4.000 0.000
assign ( resid 4 and name HN )(resid 20 and name HA ) 5.800 4.000 0.000
assign ( resid 25 and name HN )(resid 23 and name HG2* ) 6.300 4.500 0.000
assign ( resid 25 and name HN )(resid 22 and name HB1 ) 5.800 4.000 0.000
assign ( resid 25 and name HN )(resid 22 and name HA ) 5.800 4.000 0.000
assign ( resid 20 and name HN )(resid 17 and name HB2 ) 5.800 4.000 0.000
assign ( resid 20 and name HN )(resid 3 and name HD1 ) 5.800 4.000 0.000
assign ( resid 20 and name HN )(resid 21 and name HN ) 5.800 4.000 0.000
assign ( resid 25 and name HN )(resid 23 and name HN ) 5.800 4.000 0.000
assign ( resid 25 and name HN )(resid 26 and name HN ) 5.800 4.000 0.000
assign ( resid 4 and name HN )(resid 6 and name HN ) 5.800 4.000 0.000
assign ( resid 4 and name HN )(resid 17 and name HN ) 5.800 4.000 0.000
assign ( resid 4 and name HN )(resid 21 and name HN ) 5.800 4.000 0.000
assign ( resid 4 and name HN )(resid 5 and name HN ) 5.800 4.000 0.000
assign ( resid 8 and name HN )(resid 5 and name HN ) 5.800 4.000 0.000
assign ( resid 13 and name HN )(resid 15 and name HN ) 5.800 4.000 0.000
assign ( resid 14 and name HN )(resid 12 and name HN ) 5.800 4.000 0.000
assign ( resid 16 and name HN )(resid 14 and name HN ) 5.800 4.000 0.000
assign ( resid 18 and name HN )(resid 19 and name HN ) 5.800 4.000 0.000
assign ( resid 16 and name HN )(resid 17 and name HN ) 5.800 4.000 0.000
assign ( resid 10 and name HN )(resid 5 and name HN ) 5.800 4.000 0.000
assign ( resid 23 and name HN )(resid 22 and name HN ) 5.800 4.000 0.000
assign ( resid 21 and name HN )(resid 5 and name HB* ) 5.800 4.000 0.000
assign ( resid 14 and name HN )(resid 11 and name HA ) 5.800 4.000 0.000
assign ( resid 25 and name HN )(resid 22 and name HB2 ) 5.800 4.000 0.000
assign ( resid 20 and name HN )(resid 17 and name HB1 ) 5.800 4.000 0.000
assign ( resid 10 and name HG1 )(resid 8 and name HG2 ) 5.800 4.000 0.000
assign ( resid 10 and name HG1 )(resid 15 and name HA2 ) 5.800 4.000 0.000
assign ( resid 18 and name HG2* )(resid  19 and name HA2 ) 6.300 4.500 0.000
assign ( resid 20 and name HN )(resid  22 and name HN ) 5.800 4.000 0.000
assign ( resid 6 and name HA )(resid 7 and name HB1 ) 5.800 4.000 0.000


START_OF_TOR_DATA
!!
!! Phi restraints: minimum deviation = 30 degrees
!! Only residues with JHNA > 9 Hz or JHNA <5.5 Hz are restrained

!betan domain
  !!    7
 assign (resid    6 and name c )   (resid    7 and name n )
        (resid    7 and name ca)   (resid    7 and name c )  1.0 -120.0 30.0 2 
  !!    8
 assign (resid    7 and name c )   (resid    8 and name n )
        (resid    8 and name ca)   (resid    8 and name c )  1.0 -120.0 40.0 2
  !!    10 
 assign (resid    9 and name c )   (resid   10 and name n ) 
        (resid   10 and name ca)   (resid   10 and name c )  1.0 -120.0 30.0 2
  !!    12
 assign (resid   11 and name c )   (resid   12 and name n )
        (resid   12 and name ca)   (resid   12 and name c )  1.0 -120.0 40.0 2
  !!    13
 assign (resid   12 and name c )   (resid   13 and name n )
        (resid   13 and name ca)   (resid   13 and name c )  1.0 -120.0 40.0 2
  !!    17
 assign (resid   16 and name c )   (resid   17 and name n )
        (resid   17 and name ca)   (resid   17 and name c )  1.0 -120.0 40.0 2
  !!    20
 assign (resid   19 and name c )   (resid   20 and name n )
        (resid   20 and name ca)   (resid   20 and name c )  1.0 -60.0 30.0 2
  !!    21
 assign (resid   20 and name c )   (resid   21 and name n )
        (resid   21 and name ca)   (resid   21 and name c )  1.0 -120.0 30.0 2
  !!    23 
 assign (resid   22 and name c )   (resid   23 and name n ) 
        (resid   23 and name ca)   (resid   23 and name c )  1.0 -120.0 40.0 2
  !!    24 
 assign (resid   23 and name c )   (resid   24 and name n ) 
        (resid   24 and name ca)   (resid   24 and name c )  1.0 -120.0 40.0 2
  !!    25 
 assign (resid   24 and name c )   (resid   25 and name n ) 
        (resid   25 and name ca)   (resid   25 and name c )  1.0 -120.0 40.0 2
  !!    26 
 assign (resid   25 and name c )   (resid   26 and name n ) 
        (resid   26 and name ca)   (resid   26 and name c )  1.0 -120.0 40.0 2
  !!    27 
 assign (resid   26 and name c )   (resid   27 and name n ) 
        (resid   27 and name ca)   (resid   27 and name c )  1.0 -120.0 40.0 2

 
!!chi restraints: minimum deviation = 30 degrees
  !!4
assign (resid  4 and name n)    (resid  4 and name ca)
       (resid  4 and name cb)   (resid  4 and name sg) 1.0 60 30.0 2
  !!7
assign (resid  7 and name n)    (resid  7 and name ca)
       (resid  7 and name cb)   (resid  7 and name cg) 1.0 -60 30 2
  !!9
assign (resid  9 and name n)    (resid  9 and name ca)
       (resid  9 and name cb)   (resid  9 and name sg) 1.0 180 30.0 2
  !!11
assign (resid  11 and name n)    (resid  11 and name ca)
       (resid  11 and name cb)   (resid  11 and name sg) 1.0 180 30.0 2
  !!16  
assign (resid  16 and name n)    (resid  16 and name ca)
       (resid  16 and name cb)   (resid  16 and name sg) 1.0 -60 30.0 2
  !!20 careful (60 deg ?)!!!
assign (resid 20 and name n)    (resid 20 and name ca)
       (resid 20 and name cb)   (resid 20 and name sg) 1.0 180.0 30.0 2
  !!22
assign (resid 22 and name n)    (resid 22 and name ca)
       (resid 22 and name cb)   (resid 22 and name sg) 1.0 180.0 30.0 2
  !!24
assign (resid 24 and name n)    (resid 24 and name ca)
       (resid 24 and name cb)   (resid 24 and name og) 1.0 -60.0 30.0 2
  !!25
assign (resid 25 and name n)    (resid 25 and name ca)
       (resid 25 and name cb)   (resid 25 and name sg) 1.0  60.0 30.0 2
  !!27
assign (resid 27 and name n)    (resid 27 and name ca)
       (resid 27 and name cb)   (resid 27 and name sg) 1.0 180.0 30.0 2 


!!metal chi2 cluster restraints

  !!9
assign (resid 9 and name ca)   (resid 9 and name cb)
       (resid 9 and name sg)   (resid 29 and name kr1) 1.0  60.0 50.0 2
  !!20
assign (resid 20 and name ca)   (resid 20 and name cb)
       (resid 20 and name sg)   (resid 30 and name kr2) 1.0 60.0 50.0 2
  !!22
assign (resid 22 and name ca)   (resid 22 and name cb)
       (resid 22 and name sg)   (resid 29 and name kr1) 1.0 180.0 50.0 2
  !!27
assign (resid 27 and name ca)   (resid 27 and name cb)
       (resid 27 and name sg)   (resid 31 and name kr3) 1.0 60.0 50.0 2
end

!START_OF_Hydrogen_bond__DATA
assign ( resid 10 and name HN )(resid 5 and name SG ) 2.700 2.700 0.300
assign ( resid 10 and name N )(resid 5 and name SG ) 3.600 3.600 0.300

assign ( resid 24 and name HN )(resid 22 and name SG ) 2.700 2.700 0.300
assign ( resid 24 and name N )(resid 22 and name SG ) 3.600 3.600 0.300

assign ( resid 22 and name HN )(resid 20 and name SG ) 2.700 2.700 0.300
assign ( resid 22 and name N )(resid 20 and name SG ) 3.600 3.600 0.300



  Entry H atom name         Submitted Coord H atom name
    1    HT1  PRO   1           HT2      PRO   1  11.110   1.448   9.586
    2    HT2  PRO   1           HT1      PRO   1  10.737   0.601   8.160
    3    HA   PRO   1           HA       PRO   1  13.270   1.117   9.259
    4   1HB   PRO   1          HB2       PRO   1  13.444  -1.704   8.777
    5   2HB   PRO   1          HB1       PRO   1  13.830  -0.826  10.263
    6   1HG   PRO   1          HG1       PRO   1  11.578  -2.526   9.749
    7   2HG   PRO   1          HG2       PRO   1  11.964  -1.647  11.234
    8   1HD   PRO   1          HD1       PRO   1   9.900  -1.073   9.326
    9   2HD   PRO   1          HD2       PRO   1  10.284  -0.196  10.810
   10    H    GLY   2           HN       GLY   2  14.845   0.802   7.555
   11   1HA   GLY   2          HA2       GLY   2  15.503   0.762   5.303
   12   2HA   GLY   2          HA1       GLY   2  14.360  -0.567   5.116
   13    HA   PRO   3           HA       PRO   3  12.136   3.557   4.037
   14   1HB   PRO   3          HB2       PRO   3  13.822   5.649   3.472
   15   2HB   PRO   3          HB1       PRO   3  13.173   5.330   5.088
   16   1HG   PRO   3          HG1       PRO   3  15.932   4.892   4.046
   17   2HG   PRO   3          HG2       PRO   3  15.393   5.139   5.713
   18   1HD   PRO   3          HD1       PRO   3  16.080   2.648   4.487
   19   2HD   PRO   3          HD2       PRO   3  15.340   2.877   6.088
   20    H    CYS   4           HN       CYS   4  13.771   1.537   2.407
   21    HA   CYS   4           HA       CYS   4  13.100   2.509  -0.228
   22   1HB   CYS   4          HB1       CYS   4  15.626   2.376  -0.945
   23   2HB   CYS   4          HB2       CYS   4  15.019   3.871  -0.228
   24    H    CYS   5           HN       CYS   5  14.644   1.048  -1.820
   25    HA   CYS   5           HA       CYS   5  14.719  -1.170  -2.614
   26   1HB   CYS   5          HB1       CYS   5  16.167  -1.392   0.042
   27   2HB   CYS   5          HB2       CYS   5  16.367  -2.455  -1.356
   28    H    LYS   6           HN       LYS   6  12.323  -0.551  -0.942
   29    HA   LYS   6           HA       LYS   6  11.860  -2.991   0.622
   30   1HB   LYS   6          HB1       LYS   6   9.477  -2.013   0.702
   31   2HB   LYS   6          HB2       LYS   6  10.749  -1.066   1.474
   32   1HG   LYS   6          HG1       LYS   6  10.540   0.630  -0.018
   33   2HG   LYS   6          HG2       LYS   6  10.428  -0.477  -1.387
   34   1HD   LYS   6          HD2       LYS   6   8.237   0.084  -1.473
   35   2HD   LYS   6          HD1       LYS   6   8.046  -0.903  -0.024
   36   1HE   LYS   6          HE1       LYS   6   7.110   1.318   0.380
   37   2HE   LYS   6          HE2       LYS   6   8.557   1.106   1.366
   38   1HZ   LYS   6          HZ1       LYS   6   8.069   3.133  -0.421
   39   2HZ   LYS   6          HZ2       LYS   6   9.199   2.135  -1.205
   40   3HZ   LYS   6          HZ3       LYS   6   9.549   2.777   0.328
   41    H    ASP   7           HN       ASP   7  11.698  -2.089  -2.644
   42    HA   ASP   7           HA       ASP   7  10.045  -4.500  -3.231
   43   1HB   ASP   7          HB1       ASP   7   9.701  -1.689  -4.175
   44   2HB   ASP   7          HB2       ASP   7   9.398  -2.982  -5.332
   45    H    LYS   8           HN       LYS   8  12.569  -2.242  -4.290
   46    HA   LYS   8           HA       LYS   8  13.636  -4.436  -6.003
   47   1HB   LYS   8          HB2       LYS   8  14.355  -2.461  -7.574
   48   2HB   LYS   8          HB1       LYS   8  12.712  -3.093  -7.675
   49   1HG   LYS   8          HG1       LYS   8  13.079  -0.982  -5.648
   50   2HG   LYS   8          HG2       LYS   8  13.334  -0.446  -7.308
   51   1HD   LYS   8          HD2       LYS   8  11.061  -2.060  -7.456
   52   2HD   LYS   8          HD1       LYS   8  10.848  -1.155  -5.958
   53   1HE   LYS   8          HE2       LYS   8  11.472   0.933  -7.300
   54   2HE   LYS   8          HE1       LYS   8  11.279  -0.060  -8.745
   55   1HZ   LYS   8          HZ1       LYS   8   9.158   0.612  -8.576
   56   2HZ   LYS   8          HZ2       LYS   8   9.274   0.968  -6.919
   57   3HZ   LYS   8          HZ3       LYS   8   9.036  -0.634  -7.432
   58    H    CYS   9           HN       CYS   9  15.174  -1.352  -6.223
   59    HA   CYS   9           HA       CYS   9  16.816  -1.323  -3.955
   60   1HB   CYS   9          HB2       CYS   9  17.592  -3.532  -4.603
   61   2HB   CYS   9          HB1       CYS   9  17.923  -2.974  -6.240
   62    H    GLU  10           HN       GLU  10  18.410   0.368  -4.118
   63    HA   GLU  10           HA       GLU  10  18.606   1.721  -6.774
   64   1HB   GLU  10          HB2       GLU  10  17.981   3.121  -4.159
   65   2HB   GLU  10          HB1       GLU  10  18.182   3.893  -5.731
   66   1HG   GLU  10          HG1       GLU  10  16.266   1.758  -5.963
   67   2HG   GLU  10          HG2       GLU  10  15.803   2.808  -4.624
   68    H    CYS  11           HN       CYS  11  19.682   2.709  -3.527
   69    HA   CYS  11           HA       CYS  11  21.834   3.252  -2.762
   70   1HB   CYS  11          HB1       CYS  11  21.679   0.664  -3.286
   71   2HB   CYS  11          HB2       CYS  11  22.874   1.101  -4.502
   72    H    ALA  12           HN       ALA  12  20.919   4.177  -5.594
   73    HA   ALA  12           HA       ALA  12  23.674   4.866  -6.556
   74   1HB   ALA  12          HB1       ALA  12  23.082   4.444  -8.724
   75   2HB   ALA  12          HB2       ALA  12  21.428   5.008  -8.488
   76   3HB   ALA  12          HB3       ALA  12  21.890   3.388  -7.968
   77    H    GLU  13           HN       GLU  13  20.296   5.969  -6.446
   78    HA   GLU  13           HA       GLU  13  21.200   8.763  -6.836
   79   1HB   GLU  13          HB2       GLU  13  19.287   7.937  -8.151
   80   2HB   GLU  13          HB1       GLU  13  18.434   7.531  -6.666
   81   1HG   GLU  13          HG1       GLU  13  18.072   9.741  -6.099
   82   2HG   GLU  13          HG2       GLU  13  19.469  10.313  -7.007
   83    H    GLY  14           HN       GLY  14  21.747   7.228  -4.394
   84   1HA   GLY  14          HA2       GLY  14  21.785   7.781  -2.085
   85   2HA   GLY  14          HA1       GLY  14  20.742   9.164  -2.441
   86    H    GLY  15           HN       GLY  15  19.573   6.401  -3.908
   87   1HA   GLY  15          HA2       GLY  15  17.094   6.249  -2.807
   88   2HA   GLY  15          HA1       GLY  15  17.951   4.817  -3.379
   89    H    CYS  16           HN       CYS  16  20.042   5.244  -1.165
   90    HA   CYS  16           HA       CYS  16  18.360   4.030   0.950
   91   1HB   CYS  16          HB2       CYS  16  21.343   3.777   0.643
   92   2HB   CYS  16          HB1       CYS  16  20.265   2.779   1.617
   93    H    LYS  17           HN       LYS  17  18.790   4.467   3.142
   94    HA   LYS  17           HA       LYS  17  20.172   7.073   3.645
   95   1HB   LYS  17          HB2       LYS  17  17.819   7.540   3.730
   96   2HB   LYS  17          HB1       LYS  17  17.495   6.063   4.646
   97   1HG   LYS  17          HG1       LYS  17  19.460   7.641   6.045
   98   2HG   LYS  17          HG2       LYS  17  18.067   8.654   5.670
   99   1HD   LYS  17          HD2       LYS  17  17.598   5.895   6.746
  100   2HD   LYS  17          HD1       LYS  17  18.088   7.169   7.862
  101   1HE   LYS  17          HE1       LYS  17  16.209   8.579   7.005
  102   2HE   LYS  17          HE2       LYS  17  15.689   7.222   6.006
  103   1HZ   LYS  17          HZ1       LYS  17  15.586   5.901   8.110
  104   2HZ   LYS  17          HZ2       LYS  17  14.434   7.144   7.988
  105   3HZ   LYS  17          HZ3       LYS  17  15.809   7.349   8.964
  106    H    THR  18           HN       THR  18  18.642   4.416   5.476
  107    HA   THR  18           HA       THR  18  21.133   3.656   6.741
  108    HB   THR  18           HB       THR  18  20.339   4.176   9.049
  109    HG1  THR  18           HG1      THR  18  18.509   5.281   9.337
  110   1HG2  THR  18          HG21      THR  18  20.317   6.713   7.439
  111   2HG2  THR  18          HG22      THR  18  21.785   5.749   7.603
  112   3HG2  THR  18          HG23      THR  18  21.013   6.431   9.034
  113    H    GLY  19           HN       GLY  19  17.842   3.687   7.954
  114   1HA   GLY  19          HA2       GLY  19  17.582   1.124   8.871
  115   2HA   GLY  19          HA1       GLY  19  16.237   1.958   8.100
  116    H    CYS  20           HN       CYS  20  17.862   2.027   5.502
  117    HA   CYS  20           HA       CYS  20  16.767   0.163   3.917
  118   1HB   CYS  20          HB2       CYS  20  18.523   1.624   3.065
  119   2HB   CYS  20          HB1       CYS  20  19.742   0.751   3.994
  120    H    LYS  21           HN       LYS  21  16.291  -1.944   4.328
  121    HA   LYS  21           HA       LYS  21  18.349  -3.607   5.704
  122   1HB   LYS  21          HB1       LYS  21  16.256  -5.220   5.799
  123   2HB   LYS  21          HB2       LYS  21  16.401  -3.891   6.949
  124   1HG   LYS  21          HG2       LYS  21  14.767  -2.626   5.902
  125   2HG   LYS  21          HG1       LYS  21  15.063  -3.359   4.327
  126   1HD   LYS  21          HD1       LYS  21  14.206  -5.403   6.156
  127   2HD   LYS  21          HD2       LYS  21  13.062  -4.062   6.222
  128   1HE   LYS  21          HE1       LYS  21  12.370  -4.375   4.063
  129   2HE   LYS  21          HE2       LYS  21  13.977  -4.849   3.510
  130   1HZ   LYS  21          HZ1       LYS  21  13.536  -6.991   3.852
  131   2HZ   LYS  21          HZ2       LYS  21  11.902  -6.534   3.934
  132   3HZ   LYS  21          HZ3       LYS  21  12.810  -6.710   5.359
  133    H    CYS  22           HN       CYS  22  17.535  -2.790   2.682
  134    HA   CYS  22           HA       CYS  22  17.168  -5.347   1.401
  135   1HB   CYS  22          HB1       CYS  22  16.498  -3.429   0.174
  136   2HB   CYS  22          HB2       CYS  22  18.047  -2.629   0.423
  137    H    THR  23           HN       THR  23  18.713  -6.907   1.614
  138    HA   THR  23           HA       THR  23  21.558  -6.157   1.808
  139    HB   THR  23           HB       THR  23  21.414  -8.933   1.629
  140    HG1  THR  23           HG1      THR  23  19.601  -9.551   2.563
  141   1HG2  THR  23          HG21      THR  23  21.048  -7.951   4.345
  142   2HG2  THR  23          HG22      THR  23  22.203  -6.966   3.447
  143   3HG2  THR  23          HG23      THR  23  22.464  -8.703   3.610
  144    H    SER  24           HN       SER  24  20.282  -5.519  -0.680
  145    HA   SER  24           HA       SER  24  21.553  -7.499  -2.518
  146   1HB   SER  24          HB2       SER  24  19.421  -5.450  -3.188
  147   2HB   SER  24          HB1       SER  24  20.005  -6.752  -4.225
  148    HG   SER  24           HG       SER  24  18.054  -6.831  -2.444
  149    H    CYS  25           HN       CYS  25  21.486  -4.173  -1.460
  150    HA   CYS  25           HA       CYS  25  23.277  -3.393  -3.699
  151   1HB   CYS  25          HB2       CYS  25  23.128  -1.090  -2.523
  152   2HB   CYS  25          HB1       CYS  25  21.702  -1.677  -3.371
  153    H    ARG  26           HN       ARG  26  25.299  -2.378  -3.263
  154    HA   ARG  26           HA       ARG  26  26.753  -3.618  -1.039
  155   1HB   ARG  26          HB2       ARG  26  28.691  -2.407  -2.008
  156   2HB   ARG  26          HB1       ARG  26  27.810  -3.280  -3.264
  157   1HG   ARG  26          HG1       ARG  26  27.264  -1.366  -4.332
  158   2HG   ARG  26          HG2       ARG  26  26.717  -0.611  -2.835
  159   1HD   ARG  26          HD2       ARG  26  28.534   0.743  -3.276
  160   2HD   ARG  26          HD1       ARG  26  29.356  -0.530  -2.372
  161    HE   ARG  26           HE       ARG  26  29.818  -1.544  -4.706
  162   1HH1  ARG  26          HH21      ARG  26  28.466   0.584  -6.282
  163   2HH1  ARG  26          HH22      ARG  26  29.773   1.651  -6.673
  164   1HH2  ARG  26          HH11      ARG  26  31.899   0.358  -4.257
  165   2HH2  ARG  26          HH12      ARG  26  31.717   1.523  -5.526
  166    H    CYS  27           HN       CYS  27  24.937  -2.394   0.245
  167    HA   CYS  27           HA       CYS  27  25.320   0.449   0.655
  168   1HB   CYS  27          HB1       CYS  27  23.267  -1.287   1.023
  169   2HB   CYS  27          HB2       CYS  27  23.882  -1.123   2.662
  170    H    ALA  28           HN       ALA  28  25.775  -2.406   2.767
  171    HA   ALA  28           HA       ALA  28  27.834  -0.811   4.242
  172   1HB   ALA  28          HB1       ALA  28  26.230  -1.062   5.891
  173   2HB   ALA  28          HB2       ALA  28  27.131  -2.560   6.125
  174   3HB   ALA  28          HB3       ALA  28  25.620  -2.572   5.214