*HEADER    TRANSCRIPTION REGULATION                06-JUN-95   1CLD    
*TITLE     DNA-BINDING PROTEIN                                         
*COMPND    MOL_ID: 1;                                                  
*COMPND   2 MOLECULE: CD2-LAC9;                                        
*COMPND   3 CHAIN: NULL;                                               
*COMPND   4 DOMAIN: DNA-BINDING DOMAIN, RESIDUES 85 - 144;             
*COMPND   5 ENGINEERED: YES;                                           
*COMPND   6 MUTATION: INITIATOR MET                                    
*SOURCE    MOL_ID: 1;                                                  
*SOURCE   2 ORGANISM_SCIENTIFIC: KLUYVEROMYCES LACTIS;                 
*SOURCE   3 ORGANISM_COMMON: YEAST;                                    
*SOURCE   4 EXPRESSION_SYSTEM: ESCHERICHIA COLI                        
*KEYWDS    ZINC-BINDING DOMAIN                                         
*EXPDTA    NMR, 29 STRUCTURES                                          
*AUTHOR    K.H.GARDNER,J.E.COLEMAN                                     
*REVDAT   1   15-SEP-95 1CLD    0                                      


!  PART OF PDB COORDINATE SUBMISSION:  6/5/95
!  PRIMARY CONTACT:  KEVIN GARDNER
!  MOLECULE NAME: CD2-LAC9 (DNA-BINDING DOMAIN, RESIDUES 85-144)
!  STRUCTURE DETERMINED BY NMR, 29 MODELS INCLUDED

! This file is organized in three sections, corresponding to three
!    different categories of experimental restraints:
!
! A.  Interproton distance restraints determined by NOESY analysis;
!     also includes HN-CO and HN-SG hydrogen bonds 
!
! B.  Distance restraints for metal-ligand connections and 
!     tetrahedral ligand geometry
! 
! C.  Dihedral angle restraints (phi, psi, chi1)
!

! SECTION A: INTERPROTON RESTRAINTS

set message=off echo=off end
! Cd(2) LAC9(93-125) NOE distance table
!
! normal ranges: very strong 	1.8-2.4 (2.1 0.3 0.3)
! 	  	 strong 	1.8-2.8 (2.3 0.5 0.5)
!                medium 	1.8-3.5 (2.7 0.9 0.8)
!                weak   	1.8-5.0 (3.5 1.7 1.5)
!
! pseudoatom corrections as described in Wuthrich et al (JMB 169(1983):949)
!                                        Wagner et al (JMB 196(1987):611)
!
! intraresidue
assign (resid  94 and name hb*)(resid 94 and name ha) 2.7 1.5 1.4   
assign (resid  94 and name hb*)(resid 94 and name hn) 2.7 1.5 1.4   
assign (resid  95 and name ha) (resid 95 and name hn) 2.7 0.9 0.8   
assign (resid  96 and name ha)(resid  96 and name hn) 2.7 0.9 0.8   
assign (resid  97 and name hb*)(resid 97 and name hn) 2.3 1.1 1.6   
assign (resid  98 and name ha)(resid  98 and name hn) 2.7 0.9 0.8   
assign (resid  99 and name ha)(resid  99 and name hn) 2.7 0.9 0.8   
assign (resid  99 and name hb*)(resid  99 and name ha) 2.1 0.9 0.9   
assign (resid  99 and name hg*)(resid  99 and name ha) 2.3 1.1 1.1   
assign (resid 100 and name ha)(resid 100 and name hn) 2.7 0.9 0.8   
assign (resid 100 and name hb*)(resid 100 and name hn) 2.7 1.5 1.4   
assign (resid 101 and name ha )(resid 101 and name hn) 2.7 0.9 0.8   
assign (resid 101 and name hb*)(resid 101 and name hn) 2.3 1.5 1.5   
assign (resid 102 and name ha )(resid 102 and name hn) 2.1 0.3 0.3   
assign (resid 103 and name ha )(resid 103 and name hn) 2.7 0.9 0.8   
assign (resid 103 and name hb*)(resid 103 and name hn) 2.3 1.1 1.1  
assign (resid 103 and name hb*)(resid 103 and name ha) 2.3 1.1 1.1   
assign (resid 103 and name hd1)(resid 103 and name ha) 2.3 0.5 0.5  
assign (resid 103 and name he1)(resid 103 and name ha) 3.5 1.7 1.5   
assign (resid 103 and name he3)(resid 103 and name hb*) 2.7 1.5 1.4   
assign (resid 104 and name ha )(resid 104 and name hn) 2.1 0.3 0.3   
assign (resid 105 and name ha )(resid 105 and name hn) 2.7 0.9 0.8   
assign (resid 106 and name ha )(resid 106 and name hn) 2.7 0.9 0.8   
assign (resid 107 and name ha )(resid 107 and name hn) 2.3 0.5 0.5   
assign (resid 107 and name hb*)(resid 107 and name hn) 2.7 1.5 1.4   
assign (resid 107 and name hg*)(resid 107 and name hn) 2.3 1.5 1.5   
assign (resid 107 and name hd*)(resid 107 and name hn) 2.7 1.9 1.8   
assign (resid 108 and name ha)(resid 108 and name hn) 2.7 0.9 0.8  
assign (resid 108 and name hb)(resid 108 and name hn) 3.5 1.7 1.5   
assign (resid 108 and name hg2*)(resid 108 and name hn) 2.7 1.9 2.3   
assign (resid 109 and name ha)(resid 109 and name hn) 2.7 0.9 0.8   
assign (resid 109 and name hb)(resid 109 and name ha) 2.3 0.5 0.5   
assign (resid 109 and name hb)(resid 109 and name hn) 3.5 1.7 1.5   
assign (resid 109 and name hg*)(resid 109 and name ha) 2.3 1.4 1.4 
assign (resid 109 and name hg*)(resid 109 and name hn) 2.3 2.5 2.5 
assign (resid 111 and name ha)(resid 111 and name hn) 2.7 0.9 0.8   
assign (resid 111 and name hb)(resid 111 and name hn) 2.7 0.9 0.8   
assign (resid 111 and name hb)(resid 111 and name ha) 2.7 0.9 0.8   
assign (resid 111 and name hg2*)(resid 111 and name hn) 2.3 2.0 2.0   
assign (resid 111 and name hg2*)(resid 111 and name ha) 2.3 1.6 1.6   
assign (resid 111 and name hg2*)(resid 111 and name hb) 2.3 1.6 1.6   
assign (resid 112 and name ha )(resid 112 and name hn) 3.5 1.7 1.5   
assign (resid 114 and name hb*)(resid 114 and name hn) 2.7 0.9 0.8   
assign (resid 114 and name hb1)(resid 114 and name hd21) 2.7 0.9 0.8   
assign (resid 114 and name hb2)(resid 114 and name hd21) 2.7 0.9 0.8   
assign (resid 114 and name hb1)(resid 114 and name hd22) 2.7 0.9 0.8   
assign (resid 114 and name hb2)(resid 114 and name hd22) 2.7 0.9 0.8   
assign (resid 114 and name hd21)(resid 114 and name hd22) 2.3 0.5 0.5
assign (resid 115 and name ha )(resid 115 and name hn) 2.7 0.9 0.8   
assign (resid 116 and name ha )(resid 116 and name hn) 2.7 0.9 0.8   
assign (resid 116 and name hb*)(resid 116 and name hn) 2.3 1.1 1.1   
assign (resid 116 and name hg )(resid 116 and name hn) 2.3 0.5 0.5   
assign (resid 116 and name hd*)(resid 116 and name hn) 2.7 2.6 2.5   
assign (resid 117 and name ha )(resid 117 and name hn) 2.7 0.9 0.8   
assign (resid 118 and name ha )(resid 118 and name hn) 2.7 0.9 0.8   
assign (resid 118 and name ha )(resid 118 and name hd1) 2.3 0.5 0.5  
assign (resid 119 and name hb*)(resid 119 and name hn) 2.7 1.5 1.4   
assign (resid 119 and name hb*)(resid 119 and name ha) 2.7 0.9 0.8   
assign (resid 119 and name ha )(resid 119 and name hn) 2.1 0.3 0.3   
assign (resid 120 and name ha )(resid 120 and name hn) 2.7 0.9 0.8   
assign (resid 120 and name hb*)(resid 120 and name hn) 2.3 1.1 1.1   
assign (resid 121 and name ha )(resid 121 and name hn) 2.7 0.9 0.8   
assign (resid 122 and name ha )(resid 122 and name hn) 2.3 0.5 0.6   
assign (resid 123 and name ha )(resid 123 and name hn) 2.7 0.9 0.8   
assign (resid 123 and name hb )(resid 123 and name hn) 2.3 0.5 0.5  
assign (resid 123 and name hg*)(resid 123 and name hn) 2.3 2.7 2.7   
assign (resid 124 and name ha)(resid 124 and name hd*) 2.7 2.9 2.8  
assign (resid 125 and name ha )(resid 125 and name hn) 3.5 1.7 1.5   
assign (resid 125 and name hb*)(resid 125 and name hn) 2.7 1.5 1.4   

! sequential HA(i)-HN(i+1)
assign (resid  94 and name ha)(resid  95 and name hn) 2.7 0.9 0.8   
assign (resid  95 and name ha)(resid  96 and name hn) 2.7 0.9 0.8   
assign (resid  96 and name ha)(resid  97 and name hn) 2.7 0.9 0.8   
assign (resid  97 and name ha)(resid  98 and name hn) 2.7 0.9 0.8   
assign (resid  98 and name ha)(resid  99 and name hn) 2.7 0.9 0.8   
assign (resid  99 and name ha)(resid 100 and name hn) 2.7 0.9 0.8   
assign (resid 100 and name ha)(resid 101 and name hn) 2.7 0.9 0.8   
assign (resid 101 and name ha)(resid 102 and name hn) 2.7 0.9 0.8   
assign (resid 102 and name ha)(resid 103 and name hn) 2.3 0.5 0.5   
assign (resid 103 and name ha)(resid 104 and name hn) 2.3 0.5 0.5   
assign (resid 104 and name ha)(resid 105 and name hn) 2.1 0.3 0.3   
assign (resid 105 and name ha)(resid 106 and name hn) 2.7 0.9 0.8   
assign (resid 106 and name ha)(resid 107 and name hn) 3.5 1.7 1.5   
assign (resid 108 and name ha)(resid 109 and name hn) 2.3 0.5 0.5   
assign (resid 110 and name ha)(resid 111 and name hn) 2.7 0.9 0.8   
assign (resid 111 and name ha)(resid 112 and name hn) 2.3 0.5 0.5   
assign (resid 115 and name ha)(resid 116 and name hn) 2.7 0.9 0.8   
assign (resid 116 and name ha)(resid 117 and name hn) 3.5 1.7 1.5   
assign (resid 117 and name ha)(resid 118 and name hn) 2.7 0.9 0.8   
assign (resid 118 and name ha)(resid 119 and name hn) 3.5 1.7 1.5   
assign (resid 119 and name ha)(resid 120 and name hn) 2.3 0.5 0.5   
assign (resid 120 and name ha)(resid 121 and name hn) 2.3 0.5 0.5   
assign (resid 121 and name ha)(resid 122 and name hn) 2.3 0.5 0.5   
assign (resid 122 and name ha)(resid 123 and name hn) 2.3 0.5 0.5   
assign (resid 123 and name ha)(resid 124 and name hn) 2.3 0.5 0.5   
assign (resid 124 and name ha)(resid 125 and name hn) 2.3 0.5 0.5   

!HA(i)-HN(i+2,3,4)
assign (resid  96 and name ha)(resid  99 and name hn) 2.7 0.9 0.8   
assign (resid  97 and name ha)(resid 100 and name hn) 3.5 1.7 1.5   
assign (resid  98 and name ha)(resid 101 and name hn) 2.7 0.9 0.8   
assign (resid  99 and name ha)(resid 101 and name hn) 3.5 1.7 1.5   
assign (resid  99 and name ha)(resid 102 and name hn) 2.7 0.9 0.8   
assign (resid 100 and name ha)(resid 102 and name hn) 3.5 1.7 1.5   
assign (resid 113 and name ha)(resid 115 and name hn) 3.5 1.7 1.5   
assign (resid 113 and name ha)(resid 116 and name hn) 2.7 0.9 0.8   
assign (resid 113 and name ha)(resid 117 and name hn) 3.5 1.7 1.5   
assign (resid 114 and name ha)(resid 117 and name hn) 3.5 1.7 1.5   
assign (resid 114 and name ha)(resid 118 and name hn) 3.5 1.7 1.5   
assign (resid 115 and name ha)(resid 118 and name hn) 2.7 0.9 0.8   
assign (resid 116 and name ha)(resid 119 and name hn) 2.7 0.9 0.8    
assign (resid 117 and name ha)(resid 119 and name hn) 3.5 1.7 1.5  

!  sequential NH(i)-NH(i+1)
assign (resid  95 and name hn)(resid  96 and name hn) 3.5 1.7 1.5   
assign (resid  96 and name hn)(resid  97 and name hn) 2.7 0.9 0.8   
assign (resid  97 and name hn)(resid  98 and name hn) 2.3 0.5 0.5   
assign (resid  98 and name hn)(resid  99 and name hn) 2.3 0.5 0.5   
assign (resid  99 and name hn)(resid 100 and name hn) 2.3 0.5 0.5   
assign (resid 100 and name hn)(resid 101 and name hn) 2.3 0.5 0.5   
assign (resid 101 and name hn)(resid 102 and name hn) 2.3 0.5 0.5   
assign (resid 102 and name hn)(resid 103 and name hn) 2.3 0.5 0.5   
assign (resid 104 and name hn)(resid 105 and name hn) 3.5 1.7 1.5   
assign (resid 105 and name hn)(resid 106 and name hn) 3.5 1.7 1.5   
assign (resid 106 and name hn)(resid 107 and name hn) 2.7 0.9 0.8   
assign (resid 107 and name hn)(resid 108 and name hn) 2.7 0.9 0.8   
assign (resid 111 and name hn)(resid 112 and name hn) 3.5 1.7 1.5   
assign (resid 113 and name hn)(resid 114 and name hn) 2.3 0.5 0.5   
assign (resid 115 and name hn)(resid 116 and name hn) 2.3 0.5 0.5   
assign (resid 116 and name hn)(resid 117 and name hn) 2.3 0.5 0.5   
assign (resid 117 and name hn)(resid 118 and name hn) 2.7 0.9 0.8 
assign (resid 118 and name hn)(resid 119 and name hn) 2.3 0.5 0.5   
assign (resid 119 and name hn)(resid 120 and name hn) 2.7 0.9 0.8   
assign (resid 120 and name hn)(resid 121 and name hn) 3.5 1.7 1.5   
assign (resid 121 and name hn)(resid 122 and name hn) 3.5 1.7 1.5   
assign (resid 122 and name hn)(resid 123 and name hn) 3.5 1.7 1.5  
assign (resid 123 and name hn)(resid 124 and name hn) 3.5 1.7 1.5   
assign (resid 124 and name hn)(resid 125 and name hn) 3.5 1.7 1.5   

!  medium range NH(i)-NH(i+2,3)
assign (resid  95 and name hn)(resid  97 and name hn) 3.5 1.7 1.5   
assign (resid  96 and name hn)(resid  98 and name hn) 3.5 1.7 1.5   
assign (resid  97 and name hn)(resid  99 and name hn) 3.5 1.7 1.5   
assign (resid  99 and name hn)(resid 101 and name hn) 3.5 1.7 1.5   
assign (resid 100 and name hn)(resid 102 and name hn) 2.7 0.9 0.8   
assign (resid 101 and name hn)(resid 103 and name hn) 3.5 1.7 1.5   
assign (resid 102 and name hn)(resid 104 and name hn) 3.5 1.7 1.5   
assign (resid 106 and name hn)(resid 108 and name hn) 3.5 1.7 1.5   
assign (resid 112 and name hn)(resid 115 and name hn) 3.5 1.7 1.5   
assign (resid 115 and name hn)(resid 117 and name hn) 3.5 1.7 1.5   
assign (resid 116 and name hn)(resid 118 and name hn) 3.5 1.7 1.5   
assign (resid 117 and name hn)(resid 119 and name hn) 2.7 0.9 0.8   
assign (resid 118 and name hn)(resid 120 and name hn) 3.5 1.7 1.5   

! sequential HB - HN
assign (resid 94 and name hb*)(resid  95 and name hn) 2.7 1.9 2.3   
assign (resid 97 and name hb*)(resid  98 and name hn) 2.7 1.9 1.8   
assign (resid 99 and name hb*)(resid 100 and name hn) 2.7 1.9 1.8   
assign (resid 100 and name hb*)(resid 101 and name hn) 2.7 1.9 1.8   
assign (resid 101 and name hb*)(resid 102 and name hn) 3.5 2.7 2.5   
assign (resid 102 and name hb*)(resid 103 and name hn) 3.5 2.7 2.5   
assign (resid 103 and name hb*)(resid 104 and name hn) 2.7 1.9 1.8   
assign (resid 104 and name hb*)(resid 105 and name hn) 2.7 1.9 1.8   
assign (resid 107 and name hb*)(resid 108 and name hn) 2.7 1.9 1.8   
assign (resid 108 and name hb )(resid 109 and name hn) 2.7 0.9 0.8   
assign (resid 111 and name hb )(resid 112 and name hn) 3.5 1.7 1.5   
assign (resid 120 and name hb*)(resid 121 and name hn) 2.7 1.9 1.8   
assign (resid 121 and name hb*)(resid 122 and name hn) 2.7 1.9 1.8   
assign (resid 123 and name hb )(resid 124 and name hn) 2.7 0.9 0.8  

! miscellaneous sequential
assign (resid 99 and name hg*)(resid 100 and name hn) 2.7 1.9 1.8   
assign (resid 103 and name ha)(resid 104 and name hb*) 2.7 1.9 1.8   
assign (resid 104 and name hg*)(resid 105 and name hn) 2.7 1.9 1.8   
assign (resid 106 and name hn)(resid 107 and name hb*) 3.5 2.7 2.5   
assign (resid 106 and name hn)(resid 107 and name hg*) 2.7 1.9 1.8   
assign (resid 106 and name hn)(resid 107 and name hd*) 3.5 2.7 2.5   
assign (resid 107 and name hn)(resid 108 and name hg2*) 2.7 1.9 2.3  
assign (resid 107 and name hg*)(resid 108 and name hn) 3.5 2.7 2.5   
assign (resid 108 and name hg2*)(resid 109 and name hn) 2.7 1.9 2.3  
assign (resid 109 and name ha )(resid 110 and name ha) 2.3 0.5 0.5   
assign (resid 109 and name hb )(resid 110 and name ha) 2.1 0.3 0.3   
assign (resid 109 and name hg*)(resid 110 and name ha) 2.3 2.3 2.9   
assign (resid 110 and name hg*)(resid 111 and name hn) 2.7 1.9 1.8   
assign (resid 110 and name hd*)(resid 111 and name hn) 2.7 1.9 1.8   
assign (resid 111 and name hg2*)(resid 112 and name hn) 2.8 1.9 2.3   
assign (resid 118 and name hn)(resid 119 and name ha ) 3.5 1.7 1.5   
assign (resid 124 and name hn)(resid 123 and name hg*) 2.3 3.3 3.1   
assign (resid 125 and name hn)(resid 124 and name hd*) 3.5 2.7 2.5   

! miscellaneous short range restraints
assign (resid 109 and name ha )(resid 111 and name hn) 2.7 0.9 0.8   

! long distance restraints 
assign (resid  94 and name ha)(resid 107 and name hn) 3.5 1.7 1.5   
assign (resid  95 and name hn)(resid 105 and name ha) 3.5 1.7 1.5   
assign (resid  95 and name hn)(resid 124 and name he1) 2.7 0.9 0.8   
assign (resid  95 and name ha)(resid 124 and name hd1) 2.7 0.9 0.8   
assign (resid  95 and name ha)(resid 125 and name hn) 3.5 1.7 1.5   
assign (resid  96 and name hn)(resid 123 and name hn)  3.5 1.7 1.5   
assign (resid  96 and name hn)(resid 123 and name hb)  3.5 1.7 1.5   
assign (resid  96 and name hn)(resid 123 and name hg*) 3.5 4.1 3.9   
assign (resid  96 and name hn)(resid 124 and name ha) 3.5 1.7 1.5   
assign (resid  96 and name hn)(resid 124 and name hd*) 2.7 2.9 2.8   
assign (resid  98 and name ha )(resid 103 and name hn) 2.3 0.5 0.5   
assign (resid  98 and name ha )(resid 103 and name hb*) 2.7 1.9 1.8   
assign (resid 101 and name hb*)(resid 103 and name he1) 2.7 1.9 1.8
assign (resid 101 and name hg*)(resid 103 and name he1) 3.5 2.7 2.5
assign (resid 101 and name hb*)(resid 103 and name hz2) 3.5 2.7 2.5
assign (resid 101 and name hg*)(resid 103 and name hz2) 2.7 1.9 1.8
assign (resid 101 and name hd*)(resid 103 and name hz2) 3.5 2.7 2.5
assign (resid 103 and name hb*)(resid 114 and name hd21) 2.7 1.9 1.8   
assign (resid 103 and name hb*)(resid 114 and name hd22) 2.7 1.9 1.8   
assign (resid 103 and name he3)(resid 114 and name hb* ) 2.3 1.5 1.5  
assign (resid 103 and name he3)(resid 114 and name hd21) 2.7 0.9 0.8   
assign (resid 103 and name he3)(resid 114 and name hd22) 2.7 0.9 0.8   
assign (resid 103 and name hz3)(resid 120 and name hd*) 2.7 2.7 3.2   
assign (resid 106 and name hn)(resid 108 and name hg2*) 3.5 2.7 3.3  
assign (resid 106 and name hn)(resid 113 and name hn) 3.5 1.7 1.5   
assign (resid 106 and name hn)(resid 114 and name hn) 3.5 1.7 1.5   
assign (resid 107 and name hn)(resid 112 and name ha ) 3.5 1.7 1.5   
assign (resid 107 and name hn)(resid 124 and name he1) 3.5 1.7 1.5   
assign (resid 107 and name ha)(resid 124 and name he1) 2.7 0.9 0.8   
assign (resid 109 and name hg*)(resid 124 and name hd*) 3.5 3.5 4.5   
assign (resid 111 and name ha)(resid 122 and name ha) 3.5 1.7 1.5   
assign (resid 111 and name ha)(resid 122 and name hn) 3.5 1.7 1.5   
assign (resid 111 and name ha)(resid 122 and name hb1) 2.3 0.5 0.5   
assign (resid 111 and name ha)(resid 122 and name hb2) 2.3 0.5 0.5   
assign (resid 112 and name hn)(resid 124 and name he2) 3.5 1.7 1.5   
assign (resid 115 and name ha)(resid 120 and name hn) 2.7 0.9 0.8   
assign (resid 118 and name hn)(resid 120 and name hd1*) 3.5 3.2 3.0  
assign (resid 118 and name hn)(resid 120 and name hd2*) 3.5 3.2 3.0  
assign (resid 118 and name hd*)(resid 120 and name hd1*) 2.7 2.7 3.3  
assign (resid 118 and name hd*)(resid 120 and name hd2*) 2.7 2.7 3.3  
assign (resid 125 and name hn)(resid 124 and name hd*) 3.5 3.7 3.5   


! stereospecific assignments
assign (resid  95 and name hb1)(resid  95 and name hn) 2.7 0.9 0.8
assign (resid  95 and name hb2)(resid  95 and name hn) 2.7 0.9 0.8
assign (resid  95 and name hb1)(resid  95 and name ha) 2.3 0.5 0.5
assign (resid  95 and name hb2)(resid  95 and name ha) 2.3 0.5 0.5
assign (resid  95 and name hb1)(resid  95 and name hb2) 2.3 0.5 0.5
assign (resid  95 and name hb1)(resid  96 and name hn) 3.5 1.7 1.5
assign (resid  95 and name hb2)(resid  96 and name hn) 2.3 0.5 0.5
assign (resid  96 and name hb1)(resid  96 and name hn) 2.7 0.9 0.8
assign (resid  96 and name hb2)(resid  96 and name hn) 2.3 0.5 0.5
assign (resid  96 and name hb1)(resid  96 and name ha) 2.7 0.9 0.8
assign (resid  96 and name hb2)(resid  96 and name ha) 2.7 0.9 0.8
assign (resid  96 and name hb2)(resid  97 and name hn) 3.5 1.7 1.5
assign (resid  98 and name hb1)(resid  98 and name hn) 2.7 0.9 0.8
assign (resid  98 and name hb2)(resid  98 and name hn) 2.3 0.5 0.5
assign (resid  98 and name hb1)(resid  98 and name ha) 2.1 0.3 0.3
assign (resid  98 and name hb1)(resid  98 and name hb2) 2.3 0.5 0.5
assign (resid  98 and name hb1)(resid  99 and name hn) 3.5 1.7 1.5
assign (resid  98 and name hb2)(resid  99 and name hn) 2.7 0.9 0.8
assign (resid  98 and name hb1)(resid 103 and name hn) 3.5 1.7 1.5
assign (resid  98 and name hb1)(resid 104 and name ha) 2.7 0.9 0.8
assign (resid 105 and name hb1)(resid  94 and name hb*) 2.3 2.0 2.0
assign (resid 105 and name hb2)(resid  95 and name hn) 3.5 1.7 1.5
assign (resid 105 and name hb1)(resid  95 and name hb1) 2.3 0.5 0.5
assign (resid 105 and name hb1)(resid 105 and name hn) 2.3 0.5 0.5
assign (resid 105 and name hb2)(resid 105 and name hn) 2.7 0.9 0.8
assign (resid 105 and name hb1)(resid 105 and name ha) 2.7 0.9 0.8
assign (resid 105 and name hb1)(resid 106 and name hn) 3.5 1.7 1.5
assign (resid 110 and name hb1)(resid 110 and name ha) 2.3 0.5 0.5
assign (resid 110 and name hb2)(resid 110 and name ha) 2.7 0.9 0.8
assign (resid 110 and name hb2)(resid 111 and name hn) 2.7 0.9 0.8
assign (resid  95 and name hn)(resid 112 and name hb1) 3.5 1.7 1.5   
assign (resid 106 and name hn)(resid 112 and name hb1) 3.5 1.7 1.5
assign (resid 107 and name hn)(resid 112 and name hb1) 3.5 1.7 1.5
assign (resid 108 and name hn)(resid 112 and name hb1) 3.5 1.7 1.5
assign (resid 112 and name hn)(resid 112 and name hb1) 2.7 0.9 0.8
assign (resid 112 and name hn)(resid 112 and name hb2) 3.5 1.7 1.5
assign (resid 112 and name ha)(resid 112 and name hb1) 2.7 0.9 0.8
assign (resid 111 and name ha)(resid 115 and name hb2) 2.7 0.9 0.8  
assign (resid 115 and name hb1)(resid 115 and name hn) 2.7 0.9 0.8  
assign (resid 115 and name hb2)(resid 115 and name hn) 2.3 0.5 0.5  
assign (resid 115 and name hb1)(resid 115 and name ha) 2.7 0.9 0.8  
assign (resid 115 and name hb1)(resid 116 and name hn) 2.7 0.9 0.8  
assign (resid 115 and name hb2)(resid 116 and name hn) 2.7 0.9 0.8  
assign (resid 115 and name hb1)(resid 120 and name hn) 2.7 0.9 0.8  
assign (resid 117 and name hb1)(resid 117 and name hn) 2.7 0.9 0.8  
assign (resid 117 and name hb2)(resid 117 and name hn) 2.7 0.9 0.8  
assign (resid 117 and name hb1)(resid 118 and name hn) 2.7 0.9 0.8  
assign (resid 117 and name hb2)(resid 118 and name hn) 2.7 0.9 0.8  
assign (resid 117 and name hb1)(resid 118 and name hd*) 2.7 2.9 2.8  
assign (resid 118 and name hb1)(resid 118 and name hn) 2.7 0.9 0.8  
assign (resid 118 and name hb2)(resid 118 and name hn) 2.7 0.9 0.8  
assign (resid 118 and name hb2)(resid 118 and name ha) 2.3 0.5 0.5  
assign (resid 118 and name hb1)(resid 118 and name hd*) 2.3 1.5 1.5  
assign (resid 118 and name hb2)(resid 118 and name hd*) 2.3 1.5 1.5  
assign (resid 118 and name hb1)(resid 119 and name hn) 3.5 1.7 1.5  
assign (resid 118 and name hb2)(resid 119 and name hn) 3.5 1.7 1.5  
assign (resid 118 and name hb2)(resid 120 and name hd*) 3.5 3.5 3.9  
assign (resid 112 and name hn)(resid 122 and name hb1) 2.7 0.9 0.8  
assign (resid 122 and name hn)(resid 122 and name hb1) 2.3 0.5 0.5  
assign (resid 122 and name hn)(resid 122 and name hb2) 2.7 0.9 0.8  
assign (resid 122 and name ha)(resid 122 and name hb1) 2.7 0.9 0.8  
assign (resid 123 and name hn)(resid 122 and name hb2) 3.5 1.7 1.5  
assign (resid 122 and name hb1)(resid 111 and name hg2*) 2.7 2.4 2.3   
assign (resid 122 and name hb2)(resid 111 and name hg2*) 2.3 2.3 2.0   
assign (resid 124 and name hb1)(resid 124 and name hn) 3.5 1.7 1.5   
assign (resid 124 and name hb2)(resid 124 and name hn) 2.3 0.5 0.5   
assign (resid 124 and name hb1)(resid 124 and name hd*) 2.3 2.5 2.5   
assign (resid 124 and name hb2)(resid 124 and name hd*) 2.3 2.5 2.5   
assign (resid 124 and name hb1)(resid 125 and name hn) 2.7 0.9 0.8  
assign (resid 124 and name hb2)(resid 125 and name hn) 3.5 1.7 1.5   


! S H-bonds: SG-HN: 2.3-2.9 / SG-N: 3.3-3.9
assign (resid  95 and name sg)(resid  98 and name hn) 2.6 0.3 0.3   
assign (resid  95 and name sg)(resid  98 and name  n) 3.6 0.3 0.3   
assign (resid 105 and name sg)(resid 107 and name hn) 2.6 0.3 0.3   
assign (resid 105 and name sg)(resid 107 and name  n) 3.6 0.3 0.3   
assign (resid 112 and name sg)(resid 115 and name hn) 2.6 0.3 0.3   
assign (resid 112 and name sg)(resid 115 and name  n) 3.6 0.3 0.3   

!  HN-C=O hydrogen bonds in helices
assign (resid  96 and name o )(resid 100 and name n ) 3.0 0.2 0.2   
assign (resid  96 and name c )(resid 100 and name n ) 4.1 0.3 0.3   
assign (resid  97 and name o )(resid 101 and name n ) 3.0 0.2 0.2   
assign (resid  97 and name c )(resid 101 and name n ) 4.1 0.3 0.3   
assign (resid 113 and name o )(resid 117 and name n ) 3.0 0.2 0.2   
assign (resid 113 and name c )(resid 117 and name n ) 4.1 0.3 0.3   
assign (resid 114 and name o )(resid 118 and name n ) 3.0 0.2 0.2   
assign (resid 114 and name c )(resid 118 and name n ) 4.1 0.3 0.3   

set message=on echo=on end


! SECTION B: METAL/LIGAND, LIGAND/LIGAND RESTRAINTS

set message=off echo=off end

! Cd-SG bonds
assign (resid  95 and name sg)(resid 126 and name cd) 2.60 0.05 0.05
assign (resid  98 and name sg)(resid 126 and name cd) 2.50 0.03 0.03
assign (resid 105 and name sg)(resid 126 and name cd) 2.50 0.03 0.03
assign (resid 112 and name sg)(resid 126 and name cd) 2.60 0.05 0.05
assign (resid  95 and name sg)(resid 127 and name cd) 2.60 0.05 0.05
assign (resid 112 and name sg)(resid 127 and name cd) 2.60 0.05 0.05
assign (resid 115 and name sg)(resid 127 and name cd) 2.50 0.03 0.03
assign (resid 122 and name sg)(resid 127 and name cd) 2.50 0.03 0.03

! Cd-Cd distances
assign (resid 126 and name cd)(resid 127 and name cd) 3.50 0.1 0.1

! tetrahedral restraints
assign (resid  95 and name sg)(resid  98 and name sg)  4.20 0.30 0.30
assign (resid  95 and name sg)(resid 105 and name sg)  4.20 0.30 0.30
assign (resid  95 and name sg)(resid 112 and name sg)  3.80 0.30 0.30
assign (resid  98 and name sg)(resid 105 and name sg)  4.20 0.30 0.30
assign (resid  98 and name sg)(resid 112 and name sg)  4.20 0.30 0.30
assign (resid 105 and name sg)(resid 112 and name sg)  4.20 0.30 0.30
assign (resid 115 and name sg)(resid  95 and name sg)  4.20 0.30 0.30
assign (resid 115 and name sg)(resid 112 and name sg)  4.20 0.30 0.30
assign (resid 115 and name sg)(resid 122 and name sg)  4.20 0.30 0.30
assign (resid 122 and name sg)(resid 112 and name sg)  4.20 0.30 0.30
assign (resid 122 and name sg)(resid  95 and name sg)  4.20 0.30 0.30

! SG-SG restraints
assign (resid  98 and name sg)(resid 115 and name sg) 6.20 0.25 0.25
assign (resid 105 and name sg)(resid 122 and name sg) 6.20 0.25 0.25
assign (resid  98 and name sg)(resid 122 and name sg) 7.40 0.40 0.40
assign (resid 105 and name sg)(resid 115 and name sg) 7.40 0.40 0.40

set message=on echo=on end


! SECTION C: DIHEDRAL ANGLE RESTRAINTS

set message=off echo=off end
restraints dihedral reset

!! Phi restraints: minimum deviation = +/- 25 degrees

!    95  
assign (resid  94 and name c )   (resid   95 and name n ) 
       (resid  95 and name ca)   (resid   95 and name c )  1.0 -120.0 55.0 2
!    96 
assign (resid  95 and name c )   (resid   96 and name n ) 
       (resid  96 and name ca)   (resid   96 and name c )  1.0 -55.0 25.0 2
!    98
assign (resid  97 and name c )   (resid   98 and name n ) 
       (resid  98 and name ca)   (resid   98 and name c )  1.0 -60.0 25.0 2
!    99  
assign (resid  97 and name c )   (resid   98 and name n ) 
       (resid  98 and name ca)   (resid   98 and name c )  1.0 -55.0 25.0 2
!    100
assign (resid  99 and name c )   (resid  100 and name n ) 
       (resid 100 and name ca)   (resid  100 and name c )  1.0 -60.0 25.0 2
!   101
assign (resid 100 and name c )   (resid  101 and name n ) 
       (resid 101 and name ca)   (resid  101 and name c )  1.0 -90.0 30.0 2
!   102  
assign (resid 101 and name c )   (resid  102 and name n ) 
       (resid 102 and name ca)   (resid  102 and name c )  1.0 60.0 25.0 2
!   103 
assign (resid 102 and name c )   (resid  103 and name n ) 
       (resid 103 and name ca)   (resid  103 and name c )  1.0 -90.0 30.0 2
!   104
assign (resid 103 and name c )   (resid  104 and name n ) 
       (resid 104 and name ca)   (resid  104 and name c )  1.0 60.0 25.0 2
!   105 
assign (resid 104 and name c )   (resid  105 and name n ) 
       (resid 105 and name ca)   (resid  105 and name c )  1.0 -105.0 25.0 2
!   106 
assign (resid 105 and name c )   (resid  106 and name n ) 
       (resid 106 and name ca)   (resid  106 and name c )  1.0 -80.0 40.0 2
!   107 
assign (resid 106 and name c )   (resid  107 and name n ) 
       (resid 107 and name ca)   (resid  107 and name c )  1.0 60.0 25.0 2
!   108
assign (resid 107 and name c )   (resid  108 and name n ) 
       (resid 108 and name ca)   (resid  108 and name c )  1.0 -120.0 30.0 2
!   109
assign (resid 108 and name c )   (resid  109 and name n ) 
       (resid 109 and name ca)   (resid  109 and name c )  1.0 -120.0 30.0 2
!   111
assign (resid 110 and name c )   (resid  111 and name n ) 
       (resid 111 and name ca)   (resid  111 and name c )  1.0 -120.0 30.0 2
!   112
assign (resid 111 and name c )   (resid  112 and name n ) 
       (resid 112 and name ca)   (resid  112 and name c )  1.0 -60.0 25.0 2
!   113
assign (resid 112 and name c )   (resid  113 and name n ) 
       (resid 113 and name ca)   (resid  113 and name c )  1.0 -70.0 30.0 2
!   114
assign (resid 113 and name c )   (resid  114 and name n ) 
       (resid 114 and name ca)   (resid  114 and name c )  1.0 -70.0 30.0 2
!   115
assign (resid 114 and name c )   (resid  115 and name n ) 
       (resid 115 and name ca)   (resid  115 and name c )  1.0 -70.0 25.0 2
!   116
assign (resid 115 and name c )   (resid  116 and name n ) 
       (resid 116 and name ca)   (resid  116 and name c )  1.0 -60.0 25.0 2
!   117
assign (resid 116 and name c )   (resid  117 and name n ) 
       (resid 117 and name ca)   (resid  117 and name c )  1.0 -75.0 25.0 2
!   118  
assign (resid 117 and name c )   (resid  118 and name n ) 
       (resid 118 and name ca)   (resid  118 and name c )  1.0 -55.0 30.0 2
!   119 
assign (resid 118 and name c )   (resid  119 and name n ) 
       (resid 119 and name ca)   (resid  119 and name c )  1.0 60.0 25.0 2
!   120
assign (resid 119 and name c )   (resid  120 and name n ) 
       (resid 120 and name ca)   (resid  120 and name c )  1.0 -120.0 30.0 2
!   121
assign (resid 120 and name c )   (resid  121 and name n ) 
       (resid 121 and name ca)   (resid  121 and name c )  1.0 -80.0 30.0 2
!   122 
assign (resid 121 and name c )   (resid  122 and name n ) 
       (resid 122 and name ca)   (resid  122 and name c )  1.0 -80.0 25.0 2
!   123 
assign (resid 122 and name c )   (resid  123 and name n ) 
       (resid 123 and name ca)   (resid  123 and name c )  1.0 -120.0 30.0 2
!   124
assign (resid 123 and name c )   (resid  124 and name n ) 
       (resid 124 and name ca)   (resid  124 and name c )  1.0 -85.0 80.0 2

!! Psi restraints; minimum deviation: +/- 30 degrees

! 95
assign (resid 95 and name n) (resid 95 and name ca)
       (resid 95 and name c) (resid 96 and name n)        1.0 165.0 30.0 2
! 96
assign (resid 96 and name n) (resid 96 and name ca)
       (resid 96 and name c) (resid 97 and name n)        1.0 -5.0 30.0 2
! 98
assign (resid 98 and name n) (resid 98 and name ca)
       (resid 98 and name c) (resid 99 and name n)        1.0 -40.0 35.0 2
! 102
assign (resid 102 and name n) (resid 102 and name ca)
       (resid 102 and name c) (resid 103 and name n)      1.0 50.0 30.0 2
! 104
assign (resid 104 and name n) (resid 104 and name ca)
       (resid 104 and name c) (resid 105 and name n)      1.0 120.0 30.0 2
! 105
assign (resid 105 and name n) (resid 105 and name ca)
       (resid 105 and name c) (resid 106 and name n)      1.0 -155.0 60.0 2
! 107
assign (resid 107 and name n) (resid 107 and name ca)
       (resid 107 and name c) (resid 108 and name n)      1.0 25.0 80.0 2
! 108
assign (resid 108 and name n) (resid 108 and name ca)
       (resid 108 and name c) (resid 109 and name n)      1.0 125.0 30.0 2
! 111
assign (resid 111 and name n) (resid 111 and name ca)
       (resid 111 and name c) (resid 112 and name n)      1.0 140.0 35.0 2
! 112
assign (resid 112 and name n) (resid 112 and name ca)
       (resid 112 and name c) (resid 113 and name n)      1.0 105.0 50.0 2
! 115
assign (resid 115 and name n) (resid 115 and name ca)
       (resid 115 and name c) (resid 116 and name n)      1.0 -25.0 30.0 2
! 116
assign (resid 116 and name n) (resid 116 and name ca)
       (resid 116 and name c) (resid 117 and name n)      1.0 -25.0 60.0 2
! 117
assign (resid 117 and name n) (resid 117 and name ca)
       (resid 117 and name c) (resid 118 and name n)      1.0 -60.0 45.0 2
! 118
assign (resid 118 and name n) (resid 118 and name ca)
       (resid 118 and name c) (resid 119 and name n)      1.0 -25.0 80.0 2
! 119
assign (resid 119 and name n) (resid 119 and name ca)
       (resid 119 and name c) (resid 120 and name n)      1.0 65.0 40.0 2
! 122
assign (resid 122 and name n) (resid 122 and name ca)
       (resid 122 and name c) (resid 123 and name n)      1.0 85.0 30.0 2
! 123
assign (resid 123 and name n) (resid 123 and name ca)
       (resid 123 and name c) (resid 124 and name n)      1.0 105.0 60.0 2
! 124
assign (resid 124 and name n) (resid 124 and name ca)
       (resid 124 and name c) (resid 125 and name n)      1.0 -175.0 30.0 2

!! Chi restraints: minimum deviation: +/- 30 degrees

! 95
assign (resid  95 and name n)    (resid  95 and name ca)
       (resid  95 and name cb)   (resid  95 and name sg) 1.0 75.0 40.0 2
! 96
assign (resid  96 and name n)    (resid  96 and name ca)
       (resid  96 and name cb)   (resid  96 and name cg) 1.0 -70.0 45.0 2
! 98
assign (resid  98 and name n)    (resid  98 and name ca)
       (resid  98 and name cb)   (resid  98 and name sg) 1.0 -65.0 40.0 2
! 105 
assign (resid 105 and name n)    (resid 105 and name ca)
       (resid 105 and name cb)   (resid 105 and name sg) 1.0 -165.0 30.0 2
! 108 
assign (resid 108 and name n)    (resid 108 and name ca)
       (resid 108 and name cb)   (resid 108 and name og1) 1.0 75.0 40.0 2
! 109 
assign (resid 109 and name n)    (resid 108 and name ca)
       (resid 109 and name cb)   (resid 108 and name cg1) 1.0 -105.0 30.0 2
! 112 
assign (resid 112 and name n)    (resid 112 and name ca)
       (resid 112 and name cb)   (resid 112 and name sg) 1.0 90.0 85.0 2
! 115
assign (resid 115 and name n)    (resid 115 and name ca)
       (resid 115 and name cb)   (resid 115 and name sg) 1.0 -60.0 40.0 2
! 117
assign (resid 117 and name n)    (resid 117 and name ca)
       (resid 117 and name cb)   (resid 117 and name cg) 1.0 170.0 30.0 2
! 118
assign (resid 118 and name n)    (resid 118 and name ca)
       (resid 118 and name cb)   (resid 118 and name cg) 1.0 15.0 30.0 2
! 124
assign (resid 124 and name n)    (resid 124 and name ca)
       (resid 124 and name cb)   (resid 124 and name cg) 1.0 -55.0 30.0 2



NO H ATOMS IN ENTRY