*HEADER    METAL BINDING PROTEIN                   16-MAY-02   1J5L              
*TITLE     NMR STRUCTURE OF THE ISOLATED BETA_C DOMAIN OF LOBSTER                
*TITLE    2 METALLOTHIONEIN-1                                                    
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: METALLOTHIONEIN-1;                                         
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: BETA_C DOMAIN (RESIDUES 29-58);                            
*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    BETA-DOMAIN, METALLOPROTEIN, CADMIUM-SULFUR-CLUSTER                   
*EXPDTA    NMR, MINIMIZED AVERAGE STUCTURE                                       
*AUTHOR    A.MUNOZ, F.H.FORSTERLING, C.F.SHAW III, D.H.PETERING                  
*REVDAT   1   22-MAY-02 1J5L    0                                                

!NOE distant restraints

! very strong NOE 2.7 0.9 0.0
! strong      NOE 3.2 1.4 0.0
! medium      NOE 3.6 1.8 0.0
! weak        NOE 4.5 2.7 0.0
! very weak   NOE 5.5 3.7 0.0
 
assign ( resid 11 and name HG* )(resid 11 and name HD* ) 2.7 0.9 0.000
assign ( resid 24 and name HG1 )(resid 24 and name HD* ) 2.7 0.9 0.000
assign ( resid 23 and name HB2 )(resid 24 and name HD2 ) 2.7 0.9 0.000
assign ( resid 3 and name HN )(resid 3 and name HA ) 2.7 0.9 0.000
assign ( resid 5 and name HB1 )(resid 5 and name HA ) 2.7 0.9 0.000
assign ( resid 19 and name HB* )(resid 19 and name HA ) 3.6 1.8 0.000
assign ( resid 26 and name HN )(resid 25 and name HA ) 2.7 0.9 0.000
assign ( resid 31 and name HN )(resid 30 and name HA ) 2.7 0.9 0.000
assign ( resid 11 and name HN )(resid 10 and name HA ) 2.7 0.9 0.000
assign ( resid 5 and name HB2 )(resid 4 and name HB1 ) 2.7 0.9 0.000
assign ( resid 4 and name HB2 )(resid 4 and name HA ) 2.7 0.9 0.000
assign ( resid 21 and name HN )(resid 20 and name HN ) 2.7 0.9 0.000
assign ( resid 12 and name HN )(resid 11 and name HN ) 2.7 0.9 0.000
assign ( resid 29 and name HN )(resid 29 and name HB1 ) 3.2 1.4 0.000
assign ( resid 5 and name HB1 )(resid 21 and name HG2* ) 3.7 1.9 0.000
assign ( resid 17 and name HB* )(resid 17 and name HA ) 3.2 1.4 0.000
assign ( resid 30 and name HD2 )(resid 29 and name HB2 ) 3.2 1.4 0.000 
assign ( resid 19 and name HN )(resid 19 and name HB* ) 3.7 1.9 0.000
assign ( resid 22 and name HN )(resid 21 and name HN ) 3.2 1.4 0.000
assign ( resid 26 and name HN )(resid 26 and name HB1 ) 3.2 1.4 0.000
assign ( resid 21 and name HN )(resid 21 and name HB ) 3.2 1.4 0.000
assign ( resid 17 and name HN )(resid 17 and name HB* ) 3.2 1.4 0.000
assign ( resid 12 and name HN )(resid 12 and name HB1 ) 3.2 1.4 0.000
assign ( resid 18 and name HN )(resid 18 and name HB1 ) 3.2 1.4 0.000
assign ( resid 17 and name HG2 )(resid 17 and name HA ) 3.2 1.4 0.000
assign ( resid 18 and name HN )(resid 18 and name HB2 ) 3.2 1.4 0.000
assign ( resid 10 and name HB* )(resid 10 and name HA ) 3.2 1.4 0.000
assign ( resid 20 and name HG1 )(resid 20 and name HB1 ) 3.2 1.4 0.000
assign ( resid 30 and name HD2 )(resid 29 and name HA ) 3.2 1.4 0.000
assign ( resid 6 and name HN )(resid 6 and name HB1 ) 3.2 1.4 0.000
assign ( resid 5 and name HN )(resid 5 and name HB1 ) 3.2 1.4 0.000
assign ( resid 6 and name HN )(resid 5 and name HN ) 3.2 1.4 0.000
assign ( resid 20 and name HN )(resid 20 and name HG1 ) 3.2 1.4 0.000
assign ( resid 10 and name HN )(resid 9 and name HA2 ) 3.2 1.4 0.000
assign ( resid 22 and name HN )(resid 21 and name HB ) 3.2 1.4 0.000
assign ( resid 20 and name HN )(resid 20 and name HB2 ) 3.2 1.4 0.000
assign ( resid 17 and name HN )(resid 18 and name HN ) 3.2 1.4 0.000


assign ( resid 10 and name HN )(resid 10 and name HB* ) 3.6 1.8 0.000
assign ( resid 9 and name HN )(resid 9 and name HA1 ) 3.6 1.8 0.000
assign ( resid 19 and name HN )(resid 18 and name HB2 ) 3.6 1.8 0.000
assign ( resid 29 and name HN )(resid 28 and name HN ) 3.6 1.8 0.000
assign ( resid 9 and name HN )(resid 9 and name HA2 ) 3.6 1.8 0.000
assign ( resid 3 and name HN )(resid 3 and name HB2 ) 3.6 1.8 0.000
assign ( resid 7 and name HN )(resid 6 and name HN ) 3.6 1.8 0.000
assign ( resid 22 and name HN )(resid 22 and name HB1 ) 3.6 1.8 0.000
assign ( resid 24 and name HN )(resid 24 and name HA ) 3.6 1.8 0.000
assign ( resid 7 and name HN )(resid 7 and name HB ) 3.6 1.8 0.000
assign ( resid 17 and name HN )(resid 17 and name HG2 ) 3.6 1.8 0.000
assign ( resid 20 and name HN )(resid 19 and name HN ) 3.6 1.8 0.000
assign ( resid 22 and name HB1 )(resid 22 and name HA ) 3.6 1.8 0.000
assign ( resid 19 and name HN )(resid 19 and name HA ) 3.6 1.8 0.000
assign ( resid 11 and name HN )(resid 11 and name HB2 ) 3.6 1.8 0.000
assign ( resid 14 and name HN )(resid 14 and name HA ) 3.6 1.8 0.000
assign ( resid 17 and name HN )(resid 16 and name HB* ) 3.6 1.8 0.000
assign ( resid 20 and name HN )(resid 19 and name HA ) 3.6 1.8 0.000
assign ( resid 28 and name HN )(resid 28 and name HB* ) 4.1 2.3 0.000 ! added 0.5 A pseudoatom correction 09/15/2000
assign ( resid 12 and name HN )(resid 12 and name HA ) 3.6 1.8 0.000
assign ( resid 7 and name HA )(resid 7 and name HB ) 3.6 1.8 0.000
assign ( resid 6 and name HB1 )(resid 2 and name HB* ) 3.6 1.8 0.000
assign ( resid 19 and name HN )(resid 18 and name HN ) 3.6 1.8 0.000
assign ( resid 29 and name HB2 )(resid 29 and name HA ) 3.6 1.8 0.000
assign ( resid 11 and name HN )(resid 11 and name HA ) 3.6 1.8 0.000
assign ( resid 18 and name HN )(resid 18 and name HA ) 3.6 1.8 0.000
assign ( resid 14 and name HN )(resid 13 and name HB* ) 3.6 1.8 0.000 
assign ( resid 27 and name HN )(resid 27 and name HA ) 3.6 1.8 0.000
assign ( resid 7 and name HN )(resid 7 and name HA ) 3.6 1.8 0.000
assign ( resid 16 and name HN )(resid 16 and name HB* ) 3.6 1.8 0.000
assign ( resid 17 and name HN )(resid 17 and name HA ) 3.6 1.8 0.000
assign ( resid 31 and name HN )(resid 31 and name HA ) 3.6 1.8 0.000
assign ( resid 7 and name HG2* )(resid 7 and name HA ) 4.1 2.3 0.000
assign ( resid 18 and name HN )(resid 17 and name HB* ) 3.6 1.8 0.000
assign ( resid 5 and name HN )(resid 5 and name HG* ) 3.6 1.8 0.000
assign ( resid 31 and name HN )(resid 31 and name HG2* ) 4.1 2.3 0.000
assign ( resid 15 and name HN )(resid 15 and name HB* ) 3.6 1.8 0.000
assign ( resid 4 and name HN )(resid 3 and name HA ) 3.6 1.8 0.000
assign ( resid 24 and name HN )(resid 22 and name HB2 ) 3.6 1.8 0.000
assign ( resid 31 and name HB )(resid 31 and name HG2* ) 4.1 2.3 0.000
assign ( resid 18 and name HN )(resid 17 and name HA ) 3.6 1.8 0.000
assign ( resid 14 and name HN )(resid 13 and name HA ) 3.6 1.8 0.000
assign ( resid 22 and name HN )(resid 22 and name HA ) 3.6 1.8 0.000
assign ( resid 5 and name HN )(resid 5 and name HA ) 3.6 1.8 0.000
assign ( resid 26 and name HN )(resid 26 and name HB2 ) 3.6 1.8 0.000
assign ( resid 4 and name HN )(resid 3 and name HB1 ) 3.6 1.8 0.000
assign ( resid 10 and name HN )(resid 10 and name HA ) 3.6 1.8 0.000
assign ( resid 7 and name HN )(resid 7 and name HG2* ) 4.1 2.3 0.000
assign ( resid 10 and name HN )(resid 9 and name HA1 ) 3.6 1.8 0.000
assign ( resid 4 and name HN )(resid 4 and name HB2 ) 3.6 1.8 0.000
assign ( resid 3 and name HN )(resid 3 and name HB1 ) 3.6 1.8 0.000
assign ( resid 28 and name HN )(resid 28 and name HA ) 3.6 1.8 0.000
assign ( resid 18 and name HN )(resid 17 and name HG2 ) 3.6 1.8 0.000
assign ( resid 18 and name HB1 )(resid 12 and name HB2 ) 3.6 1.8 0.000


!!!assign ( resid 24 and name HN )(resid 25 and name HA ) 4.500 2.7 0.000

assign ( resid 5 and name HN )(resid 5 and name HD* ) 5.000 3.2 0.000
assign ( resid 5 and name HN )(resid 4 and name HB2 ) 4.500 2.7 0.000
assign ( resid 3 and name HN )(resid 2 and name HB* ) 5.000 3.2 0.000
assign ( resid 3 and name HN )(resid 6 and name HB1 ) 4.500 2.7 0.000
assign ( resid 5 and name HN )(resid 4 and name HA ) 4.500 2.7 0.000
assign ( resid 11 and name HN )(resid 11 and name HB1 ) 4.500 2.7 0.000
assign ( resid 15 and name HN )(resid 15 and name HA ) 4.500 2.7 0.000
assign ( resid 12 and name HN )(resid 12 and name HB2 ) 4.500 2.7 0.000
assign ( resid 22 and name HN )(resid 22 and name HB2 ) 4.500 2.7 0.000
assign ( resid 22 and name HN )(resid 21 and name HG2* ) 5.000 3.2 0.000
assign ( resid 18 and name HN )(resid 12 and name HB2 ) 4.500 2.7 0.000
assign ( resid 26 and name HN )(resid 25 and name HB1 ) 4.500 2.7 0.000 
assign ( resid 16 and name HN )(resid 16 and name HA ) 4.500 2.7 0.000
assign ( resid 6 and name HN )(resid 5 and name HB1 ) 4.500 2.7 0.000
assign ( resid 6 and name HN )(resid 6 and name HB2 ) 4.500 2.7 0.000
assign ( resid 6 and name HN )(resid 6 and name HA ) 4.500 2.7 0.000
assign ( resid 28 and name HN )(resid 26 and name HB2 ) 4.500 2.7 0.000
assign ( resid 28 and name HN )(resid 26 and name HB1 ) 4.500 2.7 0.000
assign ( resid 21 and name HN )(resid 20 and name HA ) 4.500 2.7 0.000
assign ( resid 31 and name HN )(resid 30 and name HG1 ) 4.500 2.7 0.000 
assign ( resid 31 and name HN )(resid 30 and name HB1 ) 4.500 2.7 0.000 
assign ( resid 31 and name HN )(resid 29 and name HA ) 4.500 2.7 0.000
assign ( resid 19 and name HN )(resid 18 and name HA ) 4.500 2.7 0.000
assign ( resid 19 and name HN )(resid 18 and name HB1 ) 4.500 2.7 0.000
assign ( resid 24 and name HN )(resid 22 and name HB1 ) 4.500 2.7 0.000
assign ( resid 29 and name HN )(resid 29 and name HB2 ) 4.500 2.7 0.000
assign ( resid 29 and name HN )(resid 28 and name HA ) 4.500 2.7 0.000
assign ( resid 9 and name HN )(resid 8 and name HA ) 4.500 2.7 0.000
assign ( resid 20 and name HN )(resid 17 and name HA ) 4.500 2.7 0.000
assign ( resid 14 and name HN )(resid 14 and name HB2 ) 4.500 2.7 0.000
assign ( resid 14 and name HN )(resid 12 and name HB2 ) 4.500 2.7 0.000
assign ( resid 14 and name HN )(resid 17 and name HG2 ) 4.500 2.7 0.000
assign ( resid 14 and name HN )(resid 13 and name HG2 ) 5.000 3.2 0.000 
assign ( resid 20 and name HN )(resid 20 and name HB1 ) 4.500 2.7 0.000
assign ( resid 16 and name HA )(resid 19 and name HB* ) 5.000 3.2 0.000
assign ( resid 25 and name HD2 )(resid 24 and name HA ) 4.500 2.7 0.000
assign ( resid 22 and name HB1 )(resid 24 and name HB1 ) 5.500 3.7 0.000 !!! changed from 4.5 A
assign ( resid 16 and name HB* )(resid 16 and name HA ) 5.000 3.2 0.000 
assign ( resid 20 and name HB1 )(resid 21 and name HB ) 4.500 2.7 0.000
assign ( resid 30 and name HG2 )(resid 29 and name HB1 ) 4.500 2.7 0.000 
assign ( resid 3 and name HN )(resid 6 and name HN ) 4.500 2.7 0.000
assign ( resid 16 and name HN )(resid 17 and name HN ) 4.500 2.7 0.000
assign ( resid 17 and name HN )(resid 14 and name HN ) 4.500 2.7 0.000
assign ( resid 12 and name HN )(resid 10 and name HA ) 4.500 2.7 0.000
assign ( resid 23 and name HN )(resid 23 and name HB2 ) 5.500 3.7 0.000
assign ( resid 3 and name HN )(resid 26 and name HB2 ) 5.500 3.7 0.000
assign ( resid 4 and name HN )(resid 4 and name HA ) 5.500 3.7 0.000
assign ( resid 4 and name HN )(resid 3 and name HB2 ) 5.500 3.7 0.000
assign ( resid 11 and name HN )(resid 10 and name HB* ) 6.000 4.2 0.000
assign ( resid 22 and name HN )(resid 18 and name HA ) 5.500 3.7 0.000
assign ( resid 18 and name HN )(resid 16 and name HA ) 5.500 3.7 0.000
assign ( resid 18 and name HN )(resid 19 and name HB* ) 6.000 4.2 0.000
assign ( resid 26 and name HN )(resid 25 and name HB2 ) 5.500 3.7 0.000 
assign ( resid 26 and name HN )(resid 24 and name HB1 ) 5.500 3.7 0.000 
assign ( resid 16 and name HN )(resid 14 and name HB1 ) 5.500 3.7 0.000
assign ( resid 16 and name HN )(resid 17 and name HB* ) 6.000 4.2 0.000
assign ( resid 28 and name HN )(resid 27 and name HB1 ) 5.500 3.7 0.000
assign ( resid 21 and name HN )(resid 18 and name HA ) 5.500 3.7 0.000
assign ( resid 21 and name HN )(resid 20 and name HB2 ) 5.500 3.7 0.000
assign ( resid 6 and name HN )(resid 5 and name HA ) 5.500 3.7 0.000
assign ( resid 31 and name HN )(resid 31 and name HB ) 5.500 3.7 0.000
assign ( resid 7 and name HN )(resid 6 and name HA ) 5.500 3.7 0.000
assign ( resid 7 and name HN )(resid 4 and name HA ) 5.500 3.7 0.000
assign ( resid 7 and name HN )(resid 6 and name HB1 ) 5.500 3.7 0.000
assign ( resid 17 and name HN )(resid 16 and name HA ) 5.500 3.7 0.000
assign ( resid 24 and name HN )(resid 26 and name HB1 ) 5.500 3.7 0.000
assign ( resid 24 and name HN )(resid 24 and name HG1 ) 5.500 3.7 0.000
assign ( resid 29 and name HN )(resid 30 and name HD1 ) 5.500 3.7 0.000
assign ( resid 29 and name HN )(resid 26 and name HB1 ) 5.500 3.7 0.000
assign ( resid 9 and name HN )(resid 10 and name HA ) 5.500 3.7 0.000
assign ( resid 14 and name HN )(resid 13 and name HG1 ) 5.500 3.7 0.000 
assign ( resid 14 and name HN )(resid 15 and name HA ) 5.500 3.7 0.000
assign ( resid 17 and name HA )(resid 18 and name HB1 ) 5.500 3.7 0.000
assign ( resid 7 and name HA )(resid 2 and name HG* ) 6.000 4.2 0.000
assign ( resid 30 and name HD1 )(resid 12 and name HB1 ) 5.500 3.7 0.000 
assign ( resid 18 and name HB1 )(resid 13 and name HG* ) 5.500 3.7 0.000
assign ( resid 22 and name HB1 )(resid 25 and name HA ) 5.500 3.7 0.000
assign ( resid 17 and name HG1 )(resid 17 and name HA ) 5.500 3.7 0.000
assign ( resid 4 and name HB1 )(resid 4 and name HA ) 5.500 3.7 0.000
assign ( resid 12 and name HB2 )(resid 30 and name HD1 ) 5.500 3.7 0.000
assign ( resid 5 and name HB2 )(resid 5 and name HA ) 5.500 3.7 0.000
assign ( resid 30 and name HG1 )(resid 31 and name HA ) 5.500 3.7 0.000 
assign ( resid 20 and name HD1 )(resid 17  and name HA ) 5.500 3.7 0.000 
assign ( resid 21 and name HG2* )(resid 18 and name HA ) 6.000 4.2 0.000
assign ( resid 14 and name HN )(resid 18 and name HN ) 5.500 3.7 0.000
assign ( resid 17 and name HA )(resid 18 and name HB2 ) 5.500 3.7 0.000
assign ( resid 3 and name HB1 )(resid 4 and name HB1 ) 5.500 3.7 0.000
assign ( resid 5 and name HB2 )(resid 6 and name HA ) 5.500 3.7 0.000
assign ( resid 30 and name HG1 )(resid 14 and name HA ) 5.500 3.7 0.000
assign ( resid 24 and name HB* )(resid 23 and name HA ) 5.500 3.7 0.000
assign ( resid 21 and name HG2* )(resid 22 and name HA ) 6.000 4.2 0.000
assign ( resid 20 and name HN )(resid 22 and name HN ) 5.500 3.7 0.000
assign ( resid 29 and name HN )(resid 27 and name HN ) 5.500 3.7 0.000 
assign ( resid 4 and name HN )(resid 5 and name HN ) 5.500 3.7 0.000
assign ( resid 18 and name HB2 )(resid 12 and name HB2 ) 5.500 3.7 0.000


assign (resid 22 and name HA)  (resid 22 and name HB2)    2.70    0.90    0.00    !!strong:noed2o_10
assign (resid 24 and name HA)  (resid 25 and name HD1)    2.70    0.90    0.00    !!strong:noed2o_10
assign (resid 18 and name HA)  (resid 18 and name HB1)    2.70    0.90    0.00    !!strong:noed2o_10
assign (resid  3 and name HA)  (resid  3 and name HB1)    2.70    0.90    0.00    !!strong:noed2o_10
assign (resid  3 and name HA)  (resid  3 and name HB2)    2.70    0.90    0.00    !!strong:noed2o_10
assign (resid 12 and name HA)  (resid 13 and name HD1)    2.70    0.90    0.00    !!strong:noed2o_10
assign (resid 12 and name HA)  (resid 12 and name HB2)    2.70    0.90    0.00    !!strong:noed2o_10
assign (resid 11 and name HA)  (resid 11 and name HB1)    2.70    0.90    0.00    !!strong:noed2o_10
assign (resid 14 and name HA)  (resid 14 and name HB2)    2.70    0.90    0.00    !!strong:noed2o_10
assign (resid  6 and name HA)  (resid  6 and name HB2)    2.70    0.90    0.00    !!strong:noed2o_10
assign (resid 24 and name HA)  (resid 24 and name HB1)    2.70    0.90    0.00    !!strong:noed2o_10
assign (resid 28 and name HA)  (resid 28 and name HB*)    2.70    0.90    0.00    !!strong:noed2o_10
assign (resid 24 and name HA)  (resid 24 and name HB2)    3.20    1.40    0.00    !!strong:noed2o_10
assign (resid 11 and name HA)  (resid 11 and name HG*)    2.70    0.90    0.00    !!strong:noed2o_10
assign (resid 21 and name HB)  (resid  21 and name HG*)    3.20    1.40    0.00
assign (resid 14 and name HA)  (resid 30 and name HG1)    3.60    0.90    0.90    !!medium:noed2o_10 
assign (resid 11 and name HA)  (resid 11 and name HB2)    3.20    1.40    0.00    !!medium:noed2o_10
assign (resid 12 and name HA)  (resid 12 and name HB1)    3.20    1.40    0.00    !!medium:noed2o_10
assign (resid 18 and name HA)  (resid 21 and name HB)    3.60    1.80    0.00    !!strong:noed2o_20
assign (resid 29 and name HA)  (resid 30 and name HD1)    4.50    2.70    0.00    !!strong:noed2o_20
assign (resid 18 and name HA)  (resid 20 and name HB1)    4.50    2.70    0.00    !!strong:noed2o_20
assign (resid 18 and name HA)  (resid 12 and name HB2)    4.50    2.70    0.00    !!strong:noed2o_20
assign (resid 18 and name HA)  (resid 18 and name HB2)    4.50    2.70    0.00    !!strong:noed2o_20
assign (resid 29 and name HA)  (resid 30 and name HD2)    4.50    2.70    0.00    !!strong:noed2o_20
assign (resid 29 and name HA)  (resid 29 and name HB2)    4.50    2.70    0.00    !!strong:noed2o_2O
assign (resid 2 and name HA)  (resid 26 and name HB2)    4.50    2.70    0.00    !!strong:noed2o_20 ! changed from 23 HA 22 HB2
assign (resid 23 and name HA)  (resid 23 and name HB1)    4.50    2.70    0.00    !!strong:noed2o_20
assign (resid 14 and name HA)  (resid 14 and name HB1)    4.50    2.70    0.00    !!strong:noed2o_20
assign (resid 12 and name HA)  (resid 15 and name HA)    5.50    3.70    0.00    !!strong:noed2o_20 ! increased limits
assign (resid 15 and name HA)  (resid 14 and name HA)    5.50    3.70    0.00    !!strong:noed2o_20 ! increased limits
assign (resid 22 and name HA)  (resid 26 and name HB1)    4.50    2.70    0.00    !!strong:noed2o_20
assign (resid 27 and name HA)  (resid 27 and name HB1)    4.50    2.70    0.00    !!strong:noed2o_20
assign (resid 14 and name HA)  (resid 30 and name HG2)    5.50    3.70    0.00    !!strong:noed2o_20 increased due to mobility
assign (resid 30 and name HA)  (resid 30 and name HB1)    4.50    2.70    0.00    !!strong:noed2o_20 ambiguity ?
assign (resid 30 and name HA)  (resid 30 and name HD1)    4.50    2.70    0.00    !!strong:noed2o_20
assign (resid  6 and name HA)  (resid  8 and name HB2)    4.50    2.70    0.00    !!strong:noed2o_20
assign (resid 24 and name HA)  (resid 25 and name HA)    4.50    2.70    0.00    !!strong:noed2o_20
assign (resid 24 and name HA)  (resid 25 and name HG*)    4.50    2.70    0.00    !!strong:noed2o_20 ambiguity ?
assign (resid 23 and name HA)  (resid 23 and name HB2)    4.50    2.70    0.00    !!strong:noed2o_20
assign (resid 14 and name HA)  (resid 30 and name HB1)    4.50    2.70    0.00    !!strong:noed2o_20 ambiguity ?
assign (resid 29 and name HA)  (resid 29 and name HB1)    4.50    2.70    0.00    !!strong:noed2o_20
assign (resid 22 and name HA)  (resid 21 and name HG2*)    5.50    3.20    0.00    !!strong:noed2o_20
assign (resid 24 and name HA)  (resid 24 and name HG2)    4.50    2.70    0.00    !!strong:noed2o_20
assign (resid 18 and name HA)  (resid 21 and name HG2*)    5.0   3.20     0.00    !weak
assign (resid 22 and name HA)  (resid 23 and name HA)    4.50    2.70    0.00    
assign (resid 11 and name HA)  (resid 11 and name HD*)   4.50    2.70    0.00
assign (resid 23 and name HA)  (resid 24 and name HB1)    4.50    2.70    0.00   
assign (resid 16 and name HA)  (resid 19 and name HB*)    5.00    3.20    0.00
assign (resid 6 and name HA)  (resid 5 and name HB1)    4.50    2.70    0.00
assign (resid 12 and name HB2)  (resid 29 and name HB1)    3.20    1.40    0.00

! dihedral angle restraints
!!
!! Phi restraints: minimum deviation = 30 degrees

!betac domain
  !!    3
 assign (resid    2 and name c )   (resid    3 and name n )
       (resid    3 and name ca)   (resid    3 and name c )  1.0 -60.0 30.0 2 ! changed
  !!    6  
 assign (resid    5 and name c )   (resid    6 and name n ) 
        (resid    6 and name ca)   (resid    6 and name c )  1.0 -120 30.0 2
  !!    23  exchanged from 8 
 assign (resid    22 and name c )   (resid    23 and name n )
        (resid    23 and name ca)   (resid    23 and name c )  1.0 -60.0 30.0 2 !changed from -120
  !!    16
 assign (resid   15 and name c )   (resid   16 and name n )
        (resid   16 and name ca)   (resid   16 and name c )  1.0 -60.0 30.0 2 ! changed from -105
  !!    18
 assign (resid   17 and name c )   (resid   18 and name n )
        (resid   18 and name ca)   (resid   18 and name c )  1.0 -60.0 30.0 2 ! changed from -105
  !!    19
 assign (resid   18 and name c )   (resid   19 and name n )
        (resid   19 and name ca)   (resid   19 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 40.0 2
  !!    22 
 assign (resid   21 and name c )   (resid   22 and name n ) 
        (resid   22 and name ca)   (resid   22 and name c )  1.0 -120 40.0 2
  !!    29
 assign (resid   28 and name c )   (resid   29 and name n )
        (resid   29 and name ca)   (resid   29 and name c )  1.0 -60.0 30.0 2
  !!    31
  assign (resid  30 and name c )   (resid   31 and name n )
         (resid  31 and name ca)   (resid   31 and name c )  1.0 -120 40.0 2
!!
!! Chi1 restraints: minimum deviation = 30 degrees

  !!3
assign (resid  3 and name n)    (resid  3 and name ca)
       (resid  3 and name cb)   (resid  3 and name sg) 1.0 60 30.0 2
  !!6  
assign (resid  6 and name n)    (resid  6 and name ca)
       (resid  6 and name cb)   (resid  6 and name sg) 1.0 -60 30.0 2
  !!12
assign (resid 12 and name n)    (resid 12 and name ca)
       (resid 12 and name cb)   (resid 12 and name sg) 1.0 -60.0 30.0 2 
  !!18
assign (resid 18 and name n)    (resid 18 and name ca)
       (resid 18 and name cb)   (resid 18 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 -60.0 30.0 2
  !!26
assign (resid 26 and name n)    (resid 26 and name ca)
       (resid 26 and name cb)   (resid 26 and name sg) 1.0 -60.0 30.0 2
  !!29
assign (resid 29 and name n)    (resid 29 and name ca)
       (resid 29 and name cb)   (resid 29 and name sg) 1.0 -60.0 30.0 2

!!
!!metal cluster chi2 restraints
  !!12
assign (resid 12 and name ca)   (resid 12 and name cb)
       (resid 12 and name sg)   (resid 32 and name kr1) 1.0 180.0 40.0 2
  !!18
assign (resid 18 and name ca)   (resid 18 and name cb)
       (resid 18 and name sg)   (resid 32 and name kr1) 1.0 +60.0 40.0 2

  Entry H atom name         Submitted Coord H atom name
    1    HT1  PRO   2           HT2      PRO   2  19.607   7.035  -3.262
    2    HT2  PRO   2           HT1      PRO   2  20.295   6.937  -4.808
    3    HA   PRO   2           HA       PRO   2  18.889   4.956  -3.519
    4   1HB   PRO   2          HB1       PRO   2  17.032   5.039  -5.525
    5   2HB   PRO   2          HB2       PRO   2  16.754   5.746  -3.922
    6   1HG   PRO   2          HG2       PRO   2  17.544   7.068  -6.472
    7   2HG   PRO   2          HG1       PRO   2  16.418   7.615  -5.221
    8   1HD   PRO   2          HD1       PRO   2  18.963   8.552  -5.464
    9   2HD   PRO   2          HD2       PRO   2  18.092   8.482  -3.919
   10    H    CYS   3           HN       CYS   3  20.148   3.324  -4.354
   11    HA   CYS   3           HA       CYS   3  21.419   3.574  -6.943
   12   1HB   CYS   3          HB1       CYS   3  22.646   1.668  -6.232
   13   2HB   CYS   3          HB2       CYS   3  22.325   2.568  -4.753
   14    H    GLU   4           HN       GLU   4  21.247   0.623  -7.380
   15    HA   GLU   4           HA       GLU   4  19.312   0.436  -9.392
   16   1HB   GLU   4          HB2       GLU   4  21.249  -1.130  -8.369
   17   2HB   GLU   4          HB1       GLU   4  19.841  -1.943  -7.665
   18   1HG   GLU   4          HG2       GLU   4  19.353  -1.291 -10.450
   19   2HG   GLU   4          HG1       GLU   4  20.839  -2.229 -10.294
   20    H    LYS   5           HN       LYS   5  18.999  -1.117  -6.223
   21    HA   LYS   5           HA       LYS   5  16.077  -1.279  -6.522
   22   1HB   LYS   5          HB2       LYS   5  18.309  -2.648  -5.309
   23   2HB   LYS   5          HB1       LYS   5  16.986  -2.445  -4.151
   24   1HG   LYS   5          HG2       LYS   5  15.466  -3.257  -6.099
   25   2HG   LYS   5          HG1       LYS   5  16.968  -3.836  -6.821
   26   1HD   LYS   5          HD1       LYS   5  15.942  -5.634  -5.512
   27   2HD   LYS   5          HD2       LYS   5  17.438  -5.117  -4.734
   28   1HE   LYS   5          HE1       LYS   5  16.253  -3.885  -3.056
   29   2HE   LYS   5          HE2       LYS   5  14.728  -3.995  -3.956
   30   1HZ   LYS   5          HZ1       LYS   5  16.209  -6.125  -2.541
   31   2HZ   LYS   5          HZ2       LYS   5  15.172  -6.519  -3.827
   32   3HZ   LYS   5          HZ3       LYS   5  14.561  -5.737  -2.448
   33    H    CYS   6           HN       CYS   6  17.003   1.427  -5.989
   34    HA   CYS   6           HA       CYS   6  15.723   1.784  -3.311
   35   1HB   CYS   6          HB1       CYS   6  18.426   2.658  -4.262
   36   2HB   CYS   6          HB2       CYS   6  17.555   3.707  -3.141
   37    H    THR   7           HN       THR   7  15.606   2.512  -6.533
   38    HA   THR   7           HA       THR   7  14.921   5.356  -6.358
   39    HB   THR   7           HB       THR   7  14.389   5.030  -8.728
   40    HG1  THR   7           HG1      THR   7  14.203   2.395  -7.861
   41   1HG2  THR   7          HG21      THR   7  16.679   3.158  -8.451
   42   2HG2  THR   7          HG22      THR   7  16.843   4.723  -7.654
   43   3HG2  THR   7          HG23      THR   7  16.547   4.645  -9.391
   44    H    SER   8           HN       SER   8  13.428   4.168  -4.420
   45    HA   SER   8           HA       SER   8  10.721   4.799  -5.026
   46   1HB   SER   8          HB1       SER   8  10.689   2.964  -6.532
   47   2HB   SER   8          HB2       SER   8  11.658   1.959  -5.449
   48    HG   SER   8           HG       SER   8   9.189   1.739  -5.614
   49    H    GLY   9           HN       GLY   9  11.504   1.752  -3.463
   50   1HA   GLY   9          HA2       GLY   9  11.472   3.026  -0.779
   51   2HA   GLY   9          HA1       GLY   9  10.270   1.781  -1.126
   52    H    CYS  10           HN       CYS  10  12.994   2.062   0.520
   53    HA   CYS  10           HA       CYS  10  14.011  -0.638  -0.316
   54   1HB   CYS  10          HB1       CYS  10  16.241   0.312   0.484
   55   2HB   CYS  10          HB2       CYS  10  15.594   1.024  -0.993
   56    H    LYS  11           HN       LYS  11  14.461  -2.073   1.353
   57    HA   LYS  11           HA       LYS  11  13.294  -1.496   3.976
   58   1HB   LYS  11          HB2       LYS  11  14.747  -3.828   2.695
   59   2HB   LYS  11          HB1       LYS  11  14.156  -3.878   4.356
   60   1HG   LYS  11          HG2       LYS  11  11.935  -2.970   3.076
   61   2HG   LYS  11          HG1       LYS  11  12.646  -3.966   1.806
   62   1HD   LYS  11          HD1       LYS  11  11.994  -5.846   2.859
   63   2HD   LYS  11          HD2       LYS  11  12.821  -5.345   4.334
   64   1HE   LYS  11          HE1       LYS  11  10.350  -5.664   4.671
   65   2HE   LYS  11          HE2       LYS  11  10.863  -3.997   4.994
   66   1HZ   LYS  11          HZ1       LYS  11  10.197  -4.703   2.234
   67   2HZ   LYS  11          HZ2       LYS  11   9.952  -3.242   3.065
   68   3HZ   LYS  11          HZ3       LYS  11   8.901  -4.552   3.318
   69    H    CYS  12           HN       CYS  12  16.534  -2.615   2.934
   70    HA   CYS  12           HA       CYS  12  18.595  -2.493   4.164
   71   1HB   CYS  12          HB1       CYS  12  17.541   0.326   3.754
   72   2HB   CYS  12          HB2       CYS  12  19.239  -0.046   4.079
   73    HA   PRO  13           HA       PRO  13  16.841  -2.092   8.353
   74   1HB   PRO  13          HB1       PRO  13  18.329  -4.130   9.410
   75   2HB   PRO  13          HB2       PRO  13  16.802  -4.394   8.547
   76   1HG   PRO  13          HG2       PRO  13  19.606  -4.715   7.593
   77   2HG   PRO  13          HG1       PRO  13  18.180  -5.704   7.252
   78   1HD   PRO  13          HD1       PRO  13  19.205  -3.851   5.517
   79   2HD   PRO  13          HD2       PRO  13  17.500  -4.348   5.538
   80    H    SER  14           HN       SER  14  20.274  -2.721   7.561
   81    HA   SER  14           HA       SER  14  21.061  -0.349   9.147
   82   1HB   SER  14          HB1       SER  14  22.469  -2.906   9.783
   83   2HB   SER  14          HB2       SER  14  22.131  -1.525  10.827
   84    HG   SER  14           HG       SER  14  20.068  -2.208  11.085
   85    H    LYS  15           HN       LYS  15  22.525  -3.295   7.697
   86    HA   LYS  15           HA       LYS  15  23.883  -1.705   5.650
   87   1HB   LYS  15          HB1       LYS  15  25.193  -2.621   8.184
   88   2HB   LYS  15          HB2       LYS  15  26.147  -2.620   6.701
   89   1HG   LYS  15          HG2       LYS  15  25.141  -0.193   6.422
   90   2HG   LYS  15          HG1       LYS  15  24.919  -0.309   8.168
   91   1HD   LYS  15          HD1       LYS  15  27.124  -0.004   8.539
   92   2HD   LYS  15          HD2       LYS  15  27.549  -1.266   7.383
   93   1HE   LYS  15          HE1       LYS  15  26.999   0.496   5.556
   94   2HE   LYS  15          HE2       LYS  15  27.115   1.681   6.870
   95   1HZ   LYS  15          HZ1       LYS  15  29.179  -0.163   5.842
   96   2HZ   LYS  15          HZ2       LYS  15  29.255   0.379   7.451
   97   3HZ   LYS  15          HZ3       LYS  15  29.304   1.496   6.171
   98    H    ASP  16           HN       ASP  16  23.899  -4.798   7.445
   99    HA   ASP  16           HA       ASP  16  25.151  -6.537   5.718
  100   1HB   ASP  16          HB1       ASP  16  23.877  -6.935   7.911
  101   2HB   ASP  16          HB2       ASP  16  22.429  -7.094   6.917
  102    H    GLU  17           HN       GLU  17  21.843  -5.256   5.319
  103    HA   GLU  17           HA       GLU  17  21.671  -6.578   2.654
  104   1HB   GLU  17          HB2       GLU  17  19.475  -5.029   3.998
  105   2HB   GLU  17          HB1       GLU  17  19.343  -6.420   2.924
  106   1HG   GLU  17          HG2       GLU  17  20.543  -6.539   5.701
  107   2HG   GLU  17          HG1       GLU  17  18.865  -6.946   5.341
  108    H    CYS  18           HN       CYS  18  22.102  -3.558   4.197
  109    HA   CYS  18           HA       CYS  18  21.312  -1.963   1.846
  110   1HB   CYS  18          HB1       CYS  18  20.735  -1.176   4.018
  111   2HB   CYS  18          HB2       CYS  18  22.358  -1.460   4.633
  112    H    ALA  19           HN       ALA  19  24.256  -1.677   3.851
  113    HA   ALA  19           HA       ALA  19  25.970  -0.521   2.022
  114   1HB   ALA  19          HB1       ALA  19  26.588  -0.987   4.318
  115   2HB   ALA  19          HB2       ALA  19  26.466  -2.726   4.046
  116   3HB   ALA  19          HB3       ALA  19  27.759  -1.802   3.281
  117    H    LYS  20           HN       LYS  20  24.793  -3.820   2.017
  118    HA   LYS  20           HA       LYS  20  26.707  -4.974   0.210
  119   1HB   LYS  20          HB1       LYS  20  24.141  -5.546   1.514
  120   2HB   LYS  20          HB2       LYS  20  24.292  -6.306  -0.067
  121   1HG   LYS  20          HG2       LYS  20  26.745  -6.861   0.914
  122   2HG   LYS  20          HG1       LYS  20  25.836  -6.803   2.424
  123   1HD   LYS  20          HD1       LYS  20  24.449  -8.583   1.808
  124   2HD   LYS  20          HD2       LYS  20  24.747  -8.347   0.086
  125   1HE   LYS  20          HE2       LYS  20  27.263  -8.890   1.350
  126   2HE   LYS  20          HE1       LYS  20  26.102 -10.133   1.855
  127   1HZ   LYS  20          HZ1       LYS  20  25.395 -10.065  -0.608
  128   2HZ   LYS  20          HZ2       LYS  20  26.820 -10.898  -0.204
  129   3HZ   LYS  20          HZ3       LYS  20  26.905  -9.341  -0.878
  130    H    THR  21           HN       THR  21  23.440  -3.616  -0.281
  131    HA   THR  21           HA       THR  21  23.803  -3.716  -3.232
  132    HB   THR  21           HB       THR  21  21.577  -3.429  -1.240
  133    HG1  THR  21           HG1      THR  21  20.894  -5.215  -2.229
  134   1HG2  THR  21          HG21      THR  21  20.093  -3.068  -3.368
  135   2HG2  THR  21          HG22      THR  21  21.569  -2.393  -4.061
  136   3HG2  THR  21          HG23      THR  21  20.868  -1.676  -2.609
  137    H    CYS  22           HN       CYS  22  24.155  -1.526  -0.635
  138    HA   CYS  22           HA       CYS  22  23.989   0.808  -2.522
  139   1HB   CYS  22          HB1       CYS  22  23.501   0.936   0.449
  140   2HB   CYS  22          HB2       CYS  22  22.976   2.061  -0.802
  141    H    SER  23           HN       SER  23  26.267   0.760  -2.959
  142    HA   SER  23           HA       SER  23  28.211   0.797  -0.772
  143   1HB   SER  23          HB1       SER  23  28.271   0.131  -3.399
  144   2HB   SER  23          HB2       SER  23  28.862   1.791  -3.505
  145    HG   SER  23           HG       SER  23  30.453   0.038  -3.126
  146    H    LYS  24           HN       LYS  24  26.353   2.750  -0.235
  147    HA   LYS  24           HA       LYS  24  27.846   5.160   0.029
  148   1HB   LYS  24          HB1       LYS  24  26.472   4.605  -2.475
  149   2HB   LYS  24          HB2       LYS  24  26.001   6.151  -1.778
  150   1HG   LYS  24          HG2       LYS  24  28.003   7.074  -2.290
  151   2HG   LYS  24          HG1       LYS  24  28.881   5.703  -1.611
  152   1HD   LYS  24          HD1       LYS  24  29.445   5.651  -3.908
  153   2HD   LYS  24          HD2       LYS  24  28.167   4.443  -3.766
  154   1HE   LYS  24          HE2       LYS  24  26.502   6.121  -4.515
  155   2HE   LYS  24          HE1       LYS  24  27.794   7.326  -4.670
  156   1HZ   LYS  24          HZ1       LYS  24  27.845   4.668  -6.000
  157   2HZ   LYS  24          HZ2       LYS  24  28.908   5.968  -6.259
  158   3HZ   LYS  24          HZ3       LYS  24  27.289   6.077  -6.763
  159    HA   PRO  25           HA       PRO  25  24.257   6.076   2.383
  160   1HB   PRO  25          HB1       PRO  25  24.040   8.797   2.193
  161   2HB   PRO  25          HB2       PRO  25  25.331   7.988   3.098
  162   1HG   PRO  25          HG2       PRO  25  25.429   9.362   0.493
  163   2HG   PRO  25          HG1       PRO  25  26.713   9.086   1.674
  164   1HD   PRO  25          HD2       PRO  25  26.269   7.667  -0.725
  165   2HD   PRO  25          HD1       PRO  25  27.431   7.272   0.556
  166    H    CYS  26           HN       CYS  26  23.204   5.014   0.150
  167    HA   CYS  26           HA       CYS  26  21.715   6.422  -1.703
  168   1HB   CYS  26          HB1       CYS  26  21.376   3.892  -0.168
  169   2HB   CYS  26          HB2       CYS  26  19.949   4.474  -1.031
  170    H    SER  27           HN       SER  27  20.672   8.316  -1.244
  171    HA   SER  27           HA       SER  27  19.475   9.062   1.219
  172   1HB   SER  27          HB2       SER  27  18.528  10.020  -1.475
  173   2HB   SER  27          HB1       SER  27  18.790  10.952  -0.001
  174    HG   SER  27           HG       SER  27  20.428  10.996  -1.818
  175    H    CYS  28           HN       CYS  28  18.328   6.860   1.546
  176    HA   CYS  28           HA       CYS  28  15.506   7.207   1.314
  177   1HB   CYS  28          HB1       CYS  28  15.318   5.181  -0.391
  178   2HB   CYS  28          HB2       CYS  28  15.514   6.831  -0.975
  179    H    CYS  29           HN       CYS  29  18.257   5.075   1.809
  180    HA   CYS  29           HA       CYS  29  16.694   2.899   2.968
  181   1HB   CYS  29          HB1       CYS  29  19.516   3.333   3.806
  182   2HB   CYS  29          HB2       CYS  29  18.731   1.875   3.255
  183    HA   PRO  30           HA       PRO  30  16.463   4.386   7.149
  184   1HB   PRO  30          HB1       PRO  30  18.222   3.141   8.827
  185   2HB   PRO  30          HB2       PRO  30  16.795   2.327   8.156
  186   1HG   PRO  30          HG1       PRO  30  19.640   2.211   7.282
  187   2HG   PRO  30          HG2       PRO  30  18.458   0.907   7.416
  188   1HD   PRO  30          HD1       PRO  30  19.140   2.081   5.074
  189   2HD   PRO  30          HD2       PRO  30  17.534   1.386   5.353
  190    H    THR  31           HN       THR  31  17.954   6.133   5.674
  191    HA   THR  31           HA       THR  31  20.018   7.113   7.617
  192    HB   THR  31           HB       THR  31  21.320   7.823   5.651
  193    HG1  THR  31           HG1      THR  31  20.410   6.849   3.604
  194   1HG2  THR  31          HG21      THR  31  21.967   5.671   6.290
  195   2HG2  THR  31          HG22      THR  31  21.550   5.439   4.592
  196   3HG2  THR  31          HG23      THR  31  20.410   4.967   5.852