*HEADER    RNA                                     23-JUN-00   1F79              
*TITLE     SOLUTION STRUCTURE OF RNASE P RNA (M1 RNA) P4 STEM C70U               
*TITLE    2 MUTANT OLIGORIBONUCLEOTIDE COMPLEXED WITH COBALT(III)                
*TITLE    3 HEXAMMINE, NMR, MINIMIZED AVERAGE STRUCTURE                          
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: RNASE P RNA RIBOZYME, P4 DOMAIN MUTANT;                    
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: P4 STEM;                                                   
*COMPND   5 ENGINEERED: YES;                                                     
*COMPND   6 MUTATION: YES                                                        
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: SYNTHESIZED FROM DNA OLOGONUCLEOTIDE                  
*SOURCE   4 TEMPLATE BY T7 RNA POLYMERASE                                        
*KEYWDS    RIBONUCLEASE P, RIBOZYME, TRANSFER RNA PROCESSING, P4 STEM,           
*KEYWDS   2 C70U MUTANT, METAL BINDING SITE, METAL COMPLEX, COBALT (III)         
*KEYWDS   3 HEXAMMINE COMPLEX                                                    
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    M.SCHMITZ, I.TINOCO JR.                                               
*REVDAT   1   09-OCT-00 1F79    0                                                

 { Combined x-plor distance and dihedral constraint file }
 { for P4 C7>U mutant - cobalt hexammine complex structure }

{DISTANCE CONSTRAINTS FOR P4M-COHEX COMPLEX}

{Last modified Oct 3 1998: NOEs up to 2'}
{Last modified May 3 1999: NOEs up to some 3'}
{Last modified May 7 1999: UUCG basepair constraint, added forgotten G10-C19}
{Last modified Jul 19 1999: fixed U6-U7 constraints, added 3' and 4'}
{Last modified Jul 20 1999: fixed U11/C12 seq. constraints}
{Last modified Jul 21 1999: fixed C19 H1'-H5 constraint}
{Last modified Jun 24 2000: prepared for PDB submission}

 {base pair constraints; standard WC base pair distances}

 {base pairing between 1 and 27 GC pair}
assign (residue 27 and name h41)(residue 1 and name o6) 1.7 .1 .1
assign (residue 27 and name n3)(residue 1 and name h21) 3.0 .1 .1
assign (residue 27 and name o2)(residue 1 and name h21) 2.0 .1 .1
assign (residue 27 and name n3)(residue 1 and name h1) 1.9 .1 .1

 {base pairing between 2 and 26 GC pair}
assign (residue 26 and name h41)(residue 2 and name o6) 1.7 .1 .1
assign (residue 26 and name n3)(residue 2 and name h21) 3.0 .1 .1
assign (residue 26 and name o2)(residue 2 and name h21) 2.0 .1 .1
assign (residue 26 and name n3)(residue 2 and name h1) 1.9 .1 .1

 {base pairing between 3 and 25 AU pair}
assign (residue 3 and name h2)(residue 25 and name o2) 3.2 .1 .1
assign (residue 3 and name n1)(residue 25 and name h3) 1.9 .1 .1
assign (residue 3 and name h61)(residue 25 and name o4) 1.8 .1 .1
assign (residue 3 and name h2)(residue 25 and name h3) 2.9 .1 .1

 {base pairing between 4 and 24 AU pair}
assign (residue 4 and name h2)(residue 24 and name o2) 3.2 .1 .1
assign (residue 4 and name n1)(residue 24 and name h3) 1.9 .1 .1
assign (residue 4 and name h61)(residue 24 and name o4) 1.8 .1 .1
assign (residue 4 and name h2)(residue 24 and name h3) 2.9 .1 .1

 {base pairing between 5 and 24 GC pair}
assign (residue 23 and name h41)(residue 5 and name o6) 1.7 .1 .1
assign (residue 23 and name n3)(residue 5 and name h21) 3.0 .1 .1
assign (residue 23 and name o2)(residue 5 and name h21) 2.0 .1 .1
assign (residue 23 and name n3)(residue 5 and name h1) 1.9 .1 .1

 {base pairing between 6 and 22 UG pair - standard wobble}
assign (residue 22 and name h1)(residue 6 and name o2) 1.8 .1 .1
assign (residue 22 and name h1)(residue 6 and name h3) 2.6 .1 .1
assign (residue 22 and name o6)(residue 6 and name h3) 1.9 .1 .1
assign (residue 22 and name o6)(residue 6 and name o2) 3.7 .1 .1
assign (residue 22 and name n1)(residue 6 and name n3) 3.7 .1 .1

 {base 7: unpaired}

 {base pairing between 8 and 21 CG pair}
assign (residue 8 and name h41)(residue 21 and name o6) 1.7 .1 .1
assign (residue 8 and name n3)(residue 21 and name h21) 3.0 .1 .1
assign (residue 8 and name o2)(residue 21 and name h21) 2.0 .1 .1
assign (residue 8 and name n3)(residue 21 and name h1) 1.9 .1 .1

 {base pairing between 9 and 20 GC pair}
assign (residue 20 and name h41)(residue 9 and name o6) 1.7 .1 .1
assign (residue 20 and name n3)(residue 9 and name h21) 3.0 .1 .1
assign (residue 20 and name o2)(residue 9 and name h21) 2.0 .1 .1
assign (residue 20 and name n3)(residue 9 and name h1) 1.9 .1 .1

 {base pairing between 10 and 19 GC pair}
assign (residue 19 and name h41)(residue 10 and name o6) 1.7 .1 .1
assign (residue 19 and name n3)(residue 10 and name h21) 3.0 .1 .1
assign (residue 19 and name o2)(residue 10 and name h21) 2.0 .1 .1
assign (residue 19 and name n3)(residue 10 and name h1) 1.9 .1 .1

 {base pairing between 11 and 18 AU pair}
assign (residue 18 and name h2)(residue 11 and name o2) 3.2 .1 .1
assign (residue 18 and name n1)(residue 11 and name h3) 1.9 .1 .1
assign (residue 18 and name h61)(residue 11 and name o4) 1.8 .1 .1
assign (residue 18 and name h2)(residue 11 and name h3) 2.9 .1 .1

 {base pairing between 12 and 17 CG pair}
assign (residue 12 and name h41)(residue 17 and name o6) 1.7 .1 .1
assign (residue 12 and name n3)(residue 17 and name h21) 3.0 .1 .1
assign (residue 12 and name o2)(residue 17 and name h21) 2.0 .1 .1
assign (residue 12 and name n3)(residue 17 and name h1) 1.9 .1 .1

 {base 13-16: UUCG tetraloop, fill in from literature ...}
assign (residue 13 and name o2)(residue 16 and name h1) 1.9 .2 .2
assign (residue 13 and name o2)(residue 16 and name h21) 2.4 .2 .2
assign (residue 13 and name h3)(residue 16 and name h21) 3.8 .2 .2
assign (residue 13 and name h3)(residue 16 and name h1) 4.4 .2 .2

 {end of base pairing constrains; 49 total}

 {experimental constraints}

 {constraints for residue 1 from expt}
assign (residue 1 and name h8)(residue 1 and name h1') 2.0 0.0 3.0
assign (residue 1 and name h8)(residue 1 and name h2'') 2.0 0.0 2.0

 {constraints for residue 1 to 2 from expt}
assign (residue 1 and name h1')(residue 2 and name h8) 2.0 0.0 2.0
assign (residue 1 and name h2'')(residue 2 and name h8) 1.8 0.0 1.4
assign (residue 1 and name h2'')(residue 2 and name h1') 2.5 0.0 2.5
assign (residue 1 and name h3')(residue 2 and name h8) 2.0 0.0 2.0
assign (residue 1 and name h4')(residue 2 and name h8) 3.0 0.0 4.0
assign (residue 1 and name h8)(residue 2 and name h8) 2.5 0.0 2.0

 {constraints for residue 2 from expt}
assign (residue 2 and name h8)(residue 2 and name h1') 2.0 0.0 2.0
assign (residue 2 and name h8)(residue 2 and name h2'') 2.0 0.0 3.0

 {constraints for residue 2 to 3 from expt}
assign (residue 2 and name h1')(residue 3 and name h8) 2.5 0.0 2.5
assign (residue 2 and name h2'')(residue 3 and name h8) 1.8 0.0 1.4
assign (residue 2 and name h2'')(residue 3 and name h1') 2.5 0.0 2.5
assign (residue 2 and name h3')(residue 3 and name h8) 1.8 0.0 1.4
assign (residue 2 and name h4')(residue 3 and name h8) 3.0 0.0 4.0 { overl. }
assign (residue 2 and name h8)(residue 3 and name h8) 2.5 0.0 2.5

 {constraints for residue 3 from expt}
assign (residue 3 and name h8)(residue 3 and name h1') 2.0 0.0 2.0
assign (residue 3 and name h8)(residue 3 and name h2'') 2.0 0.0 3.0
assign (residue 3 and name h2)(residue 3 and name h1') 3.0 0.0 4.0

 {constraints for residue 3 to 4 from expt}
assign (residue 3 and name h1')(residue 4 and name h8) 2.5 0.0 2.5
assign (residue 3 and name h2'')(residue 4 and name h8) 1.8 0.0 1.4
assign (residue 3 and name h2'')(residue 4 and name h1') 3.0 0.0 4.0
assign (residue 3 and name h3')(residue 4 and name h8) 2.0 0.0 2.0
assign (residue 3 and name h4')(residue 4 and name h8) 3.0 0.0 4.0
assign (residue 3 and name h8)(residue 4 and name h8) 2.5 0.0 2.5
assign (residue 3 and name h2)(residue 4 and name h1') 2.0 0.0 2.0
assign (residue 3 and name h2)(residue 4 and name h2) 2.0 0.0 3.0

 {constraints for residue 3 to 26 from expt}
assign (residue 3 and name h2)(residue 26 and name h1') 2.0 0.0 2.0

 {constraints for residue 4 from expt}
assign (residue 4 and name h8)(residue 4 and name h1') 2.0 0.0 2.0
assign (residue 4 and name h8)(residue 4 and name h2'') 2.0 0.0 3.0
assign (residue 4 and name h2)(residue 4 and name h1') 3.0 0.0 4.0

 {constraints for residue 4 to 5 from expt}
assign (residue 4 and name h1')(residue 5 and name h8) 2.5 0.0 2.5
assign (residue 4 and name h1')(residue 5 and name h1') 2.5 0.0 2.5
assign (residue 4 and name h2'')(residue 5 and name h8) 1.8 0.0 1.4
assign (residue 4 and name h2'')(residue 5 and name h1') 2.5 0.0 2.5
assign (residue 4 and name h3')(residue 5 and name h8) 2.5 0.0 2.5
assign (residue 4 and name h4')(residue 5 and name h8) 3.0 0.0 4.0
assign (residue 4 and name h8)(residue 5 and name h8) 2.5 0.0 2.5
assign (residue 4 and name h2)(residue 5 and name h1') 2.0 0.0 2.0
assign (residue 4 and name h2)(residue 5 and name h8) 3.0 0.0 4.0

 {constraints for residue 4 to 25 from expt}
assign (residue 4 and name h2)(residue 25 and name h1') 2.0 0.0 2.0

 {constraints for residue 5 from expt}
assign (residue 5 and name h8)(residue 5 and name h1') 2.0 0.0 2.0
assign (residue 5 and name h8)(residue 5 and name h2'') 2.0 0.0 3.0

 {constraints for residue 5 to 6 from expt}
assign (residue 5 and name h1')(residue 6 and name h6) 2.5 0.0 2.5
assign (residue 5 and name h1')(residue 6 and name h5) 3.0 0.0 3.0
assign (residue 5 and name h2'')(residue 6 and name h6) 1.8 0.0 2.0
assign (residue 5 and name h2'')(residue 6 and name h5) 2.5 0.0 2.5
assign (residue 5 and name h3')(residue 6 and name h6) 2.5 0.0 2.5 { overl. }
assign (residue 5 and name h3')(residue 6 and name h5) 2.5 0.0 2.5 
assign (residue 5 and name h4')(residue 6 and name h6) 3.0 0.0 4.0
assign (residue 5 and name h8)(residue 6 and name h6) 2.0 0.0 2.0
assign (residue 5 and name h8)(residue 6 and name h5) 2.0 0.0 2.0

 {constraints for residue 6 from expt}
assign (residue 6 and name h1')(residue 6 and name h6) 2.0 0.0 2.0
assign (residue 6 and name h2'')(residue 6 and name h6) 1.8 0.0 2.0

 {constraints for residue 6 to 7 from expt}
assign (residue 6 and name h1')(residue 7 and name h6) 3.0 0.0 4.0
assign (residue 6 and name h2'')(residue 7 and name h6) 3.0 0.0 4.0 { overl. }

 {constraints for residue 6 to 8 from expt}
assign (residue 6 and name h1')(residue 8 and name h6) 3.0 0.0 4.0
assign (residue 6 and name h2'')(residue 8 and name h6) 2.5 0.0 2.5
assign (residue 6 and name h2'')(residue 8 and name h5) 2.0 0.0 2.0
assign (residue 6 and name h4')(residue 8 and name h6) 3.0 0.0 4.0 { overl. }
assign (residue 6 and name h6)(residue 8 and name h6) 2.5 0.0 2.5
assign (residue 6 and name h6)(residue 8 and name h5) 3.0 0.0 4.0 
assign (residue 6 and name h5)(residue 8 and name h5) 3.0 0.0 4.0 

 {constraints for residue 7 from expt}
assign (residue 7 and name h1')(residue 7 and name h6) 2.0 0.0 2.0
assign (residue 7 and name h2'')(residue 7 and name h5) 2.5 0.0 2.5

 {constraints for residue 7 to 8 from expt}
assign (residue 7 and name h6)(residue 8 and name h5) 2.5 0.0 2.5 
assign (residue 7 and name h2'')(residue 8 and name h6) 2.0 0.0 2.0 
assign (residue 7 and name h3')(residue 8 and name h6) 2.5 0.0 2.5 
assign (residue 7 and name h4')(residue 8 and name h6) 2.5 0.0 2.5 

 {constraints for residue 8 from expt}
assign (residue 8 and name h6)(residue 8 and name h1') 2.0 0.0 2.0
assign (residue 8 and name h6)(residue 8 and name h2'') 1.8 0.0 2.0
assign (residue 8 and name h5)(residue 8 and name h1') 3.0 0.0 4.0

 {constraints for residue 8 to 9 from expt}
assign (residue 8 and name h1')(residue 9 and name h8) 2.5 0.0 2.5
assign (residue 8 and name h1')(residue 9 and name h1') 3.0 0.0 4.0
assign (residue 8 and name h2'')(residue 9 and name h8) 1.8 0.0 1.4
assign (residue 8 and name h2'')(residue 9 and name h1') 2.5 0.0 2.5
assign (residue 8 and name h3')(residue 9 and name h8) 2.5 0.0 2.5 { overl. }
assign (residue 8 and name h4')(residue 9 and name h8) 3.0 0.0 4.0 { overl. }
assign (residue 8 and name h6)(residue 9 and name h8) 2.5 0.0 2.5 

 {constraints for residue 9 from expt}
assign (residue 9 and name h8)(residue 9 and name h1') 2.5 0.0 2.5
assign (residue 9 and name h8)(residue 9 and name h2'') 2.5 0.0 2.5

 {constraints for residue 9 to 10 from expt}
assign (residue 9 and name h1')(residue 10 and name h8) 2.5 0.0 2.5
assign (residue 9 and name h2'')(residue 10 and name h8) 1.8 0.0 1.4
assign (residue 9 and name h2'')(residue 10 and name h1') 2.5 0.0 2.5
assign (residue 9 and name h3')(residue 10 and name h8) 2.0 0.0 2.0
assign (residue 9 and name h4')(residue 10 and name h8) 3.0 0.0 4.0
assign (residue 9 and name h8)(residue 10 and name h8) 2.5 0.0 2.5

 {constraints for residue 10 from expt}
assign (residue 9 and name h8)(residue 9 and name h1') 2.5 0.0 2.5
assign (residue 9 and name h8)(residue 9 and name h2'') 2.5 0.0 2.5

 {constraints for residue 10 to 11 from expt}
assign (residue 10 and name h1')(residue 11 and name h6) 2.5 0.0 2.5
assign (residue 10 and name h1')(residue 11 and name h5) 3.0 0.0 3.0
assign (residue 10 and name h2'')(residue 11 and name h6) 1.8 0.0 1.4
assign (residue 10 and name h2'')(residue 11 and name h5) 2.0 0.0 2.0
assign (residue 10 and name h2'')(residue 11 and name h1') 2.5 0.0 2.5 
assign (residue 10 and name h3')(residue 11 and name h6) 2.0 0.0 2.0 { ~= H2' }
assign (residue 10 and name h8)(residue 11 and name h6) 2.5 0.0 2.5
assign (residue 10 and name h8)(residue 11 and name h5) 2.0 0.0 2.0

 {constraints for residue 11 from expt}
assign (residue 11 and name h6)(residue 11 and name h1') 2.0 0.0 2.0
assign (residue 11 and name h6)(residue 11 and name h2'') 2.5 0.0 2.5
assign (residue 11 and name h5)(residue 11 and name h1') 3.0 0.0 4.0

 {constraints for residue 11 to 12 from expt}
assign (residue 11 and name h1')(residue 12 and name h6) 2.5 0.0 2.5
assign (residue 11 and name h2'')(residue 12 and name h1') 2.5 0.0 2.5
assign (residue 11 and name h2'')(residue 12 and name h6) 1.8 0.0 1.4
assign (residue 11 and name h2'')(residue 12 and name h5) 2.0 0.0 2.0
assign (residue 11 and name h3')(residue 12 and name h6) 2.0 0.0 2.0
assign (residue 11 and name h4')(residue 12 and name h6) 2.5 0.0 2.5
assign (residue 11 and name h6)(residue 12 and name h6) 3.0 0.0 4.0
assign (residue 11 and name h6)(residue 12 and name h5) 2.5 0.0 2.5
assign (residue 11 and name h5)(residue 12 and name h5) 2.0 0.0 2.0

 {constraints for residue 12 from expt}
assign (residue 12 and name h6)(residue 12 and name h1') 2.0 0.0 2.0
assign (residue 12 and name h6)(residue 12 and name h2'') 2.5 0.0 2.5

 {constraints for residue 12 to 13 from expt}
assign (residue 12 and name h1')(residue 13 and name h6) 2.5 0.0 2.5
assign (residue 12 and name h2'')(residue 13 and name h1') 3.0 0.0 4.0
assign (residue 12 and name h2'')(residue 13 and name h6) 1.8 0.0 1.4
assign (residue 12 and name h3')(residue 13 and name h6) 2.0 0.0 3.0
assign (residue 12 and name h4')(residue 13 and name h6) 3.0 0.0 4.0
assign (residue 12 and name h6)(residue 13 and name h6) 3.0 0.0 4.0
assign (residue 12 and name h6)(residue 13 and name h5) 2.5 0.0 2.5
assign (residue 12 and name h5)(residue 13 and name h5) 2.0 0.0 2.0

 {constraints for residue 13 from expt}
assign (residue 13 and name h6)(residue 13 and name h1') 2.0 0.0 2.0
assign (residue 13 and name h6)(residue 13 and name h2'') 2.5 0.0 2.5

 {constraints for residue 13 to 14 from expt}
assign (residue 13 and name h1')(residue 14 and name h5) 3.0 0.0 4.0
assign (residue 13 and name h3')(residue 14 and name h5) 3.0 0.0 4.0
assign (residue 13 and name h4')(residue 14 and name h5) 2.0 0.0 2.0
assign (residue 13 and name h2'')(residue 14 and name h6) 3.0 0.0 4.0

 {constraints for residue 13 to 15 from expt}
assign (residue 13 and name h1')(residue 14 and name h5) 2.5 0.0 2.5
assign (residue 13 and name h2'')(residue 14 and name h5) 2.0 0.0 2.0
assign (residue 13 and name h2'')(residue 14 and name h6) 3.0 0.0 4.0
assign (residue 13 and name h6)(residue 14 and name h5) 3.0 0.0 4.0
assign (residue 13 and name h3')(residue 15 and name h5) 3.0 0.0 4.0

 {constraints for residue 14 from expt}
assign (residue 14 and name h6)(residue 14 and name h1') 2.0 0.0 2.0
assign (residue 14 and name h6)(residue 14 and name h2'') 1.8 0.0 1.4

 {constraints for residue 14 to 15 from expt}
assign (residue 14 and name h2'')(residue 15 and name h6) 2.5 0.0 2.5
assign (residue 14 and name h2'')(residue 15 and name h5) 2.5 0.0 2.5
assign (residue 14 and name h6)(residue 15 and name h6) 2.0 0.0 2.0

assign (residue 14 and name h2'')(residue 15 and name h5) 2.5 0.0 2.5
assign (residue 14 and name h3')(residue 15 and name h5) 2.0 0.0 2.0
assign (residue 14 and name h4')(residue 15 and name h5) 2.5 0.0 2.5
assign (residue 14 and name h5')(residue 15 and name h5) 2.0 0.0 2.0
assign (residue 14 and name h5'')(residue 15 and name h5) 2.0 0.0 2.0

 {constraints for residue 15 from expt}
assign (residue 15 and name h6)(residue 15 and name h1') 2.5 0.0 2.5
assign (residue 15 and name h6)(residue 15 and name h2'') 2.0 0.0 2.0

assign (residue 15 and name h5)(residue 15 and name h2'') 2.5 0.0 2.5

 {constraints for residue 15 to 16 from expt}
assign (residue 15 and name h3')(residue 16 and name h1') 3.0 0.0 4.0
assign (residue 15 and name h4')(residue 16 and name h1') 3.0 0.0 4.0
assign (residue 15 and name h4')(residue 16 and name h3') 3.0 0.0 4.0

 {constraints for residue 16 from expt - syn}
assign (residue 16 and name h8)(residue 16 and name h1') 1.8 0.0 1.4
assign (residue 16 and name h8)(residue 16 and name h2'') 2.5 0.0 2.5

 {constraints for residue 16 to 17 from expt}
assign (residue 16 and name h2'')(residue 17 and name h8) 2.5 0.0 2.5
assign (residue 16 and name h3')(residue 17 and name h8) 2.5 0.0 2.5
assign (residue 16 and name h8)(residue 17 and name h8) 2.5 0.0 2.5

 {constraints for residue 17 from expt}
assign (residue 17 and name h8)(residue 17 and name h1') 2.0 0.0 2.0
assign (residue 17 and name h8)(residue 17 and name h2'') 2.5 0.0 2.5

 {constraints for residue 17 to 18 from expt}
assign (residue 17 and name h1')(residue 18 and name h8) 2.5 0.0 2.5
assign (residue 17 and name h2'')(residue 18 and name h1') 2.5 0.0 2.5
assign (residue 17 and name h2'')(residue 18 and name h8) 1.8 0.0 1.4
assign (residue 17 and name h8)(residue 18 and name h8) 2.0 0.0 2.0

 {constraints for residue 18 from expt}
assign (residue 18 and name h8)(residue 18 and name h1') 2.5 0.0 2.5
assign (residue 18 and name h8)(residue 18 and name h2'') 2.5 0.0 2.5
assign (residue 18 and name h2)(residue 18 and name h1') 3.0 0.0 4.0

 {constraints for residue 18 to 19 from expt}
assign (residue 18 and name h1')(residue 19 and name h1') 3.0 0.0 4.0
assign (residue 18 and name h1')(residue 19 and name h5) 3.0 0.0 4.0
assign (residue 18 and name h1')(residue 19 and name h6) 2.5 0.0 2.5
assign (residue 18 and name h2'')(residue 19 and name h1') 2.5 0.0 2.5
assign (residue 18 and name h2'')(residue 19 and name h5) 3.0 0.0 4.0
assign (residue 18 and name h2'')(residue 19 and name h6) 2.0 0.0 2.0
assign (residue 18 and name h3')(residue 19 and name h6) 2.5 0.0 2.5
assign (residue 18 and name h8)(residue 19 and name h5) 2.5 0.0 2.5
assign (residue 18 and name h8)(residue 19 and name h6) 2.5 0.0 2.5
assign (residue 18 and name h2)(residue 19 and name h1') 2.0 0.0 2.0
assign (residue 18 and name h2)(residue 19 and name h6) 3.0 0.0 4.0

 {constraints for residue 18 to 12 from expt}
assign (residue 18 and name h2)(residue 12 and name h1') 2.0 0.0 2.0

 {constraints for residue 19 from expt}
assign (residue 19 and name h6)(residue 19 and name h1') 2.0 0.0 2.0
assign (residue 19 and name h6)(residue 19 and name h2'') 2.5 0.0 2.5
assign (residue 19 and name h5)(residue 19 and name h1') 3.0 0.0 4.0

 {constraints for residue 19 to 20 from expt}
assign (residue 19 and name h1')(residue 20 and name h1') 3.0 0.0 4.0
assign (residue 19 and name h1')(residue 20 and name h5) 3.0 0.0 4.0
assign (residue 19 and name h1')(residue 20 and name h6) 2.5 0.0 2.5
assign (residue 19 and name h2'')(residue 20 and name h1') 2.5 0.0 2.5
assign (residue 19 and name h2'')(residue 20 and name h5) 2.5 0.0 2.5
assign (residue 19 and name h2'')(residue 20 and name h6) 2.0 0.0 2.0
assign (residue 19 and name h3')(residue 20 and name h6) 2.5 0.0 2.5
assign (residue 19 and name h4')(residue 20 and name h6) 2.5 0.0 2.5
assign (residue 19 and name h5)(residue 20 and name h5) 2.5 0.0 2.5
assign (residue 19 and name h5)(residue 20 and name h6) 3.0 0.0 4.0
assign (residue 19 and name h6)(residue 20 and name h5) 2.5 0.0 2.5
assign (residue 19 and name h6)(residue 20 and name h6) 2.5 0.0 2.5

 {constraints for residue 20 from expt}
assign (residue 20 and name h6)(residue 20 and name h1') 2.0 0.0 2.0
assign (residue 20 and name h6)(residue 20 and name h2'') 2.5 0.0 2.5
assign (residue 20 and name h5)(residue 20 and name h1') 3.0 0.0 4.0

 {constraints for residue 20 to 21 from expt}
assign (residue 20 and name h1')(residue 21 and name h8) 2.5 0.0 2.5
assign (residue 20 and name h2'')(residue 21 and name h1') 2.5 0.0 2.5
assign (residue 20 and name h2'')(residue 21 and name h8) 1.8 0.0 1.4
assign (residue 20 and name h3')(residue 21 and name h8) 2.0 0.0 2.0
assign (residue 20 and name h5)(residue 21 and name h8) 3.0 0.0 4.0
assign (residue 20 and name h6)(residue 21 and name h8) 2.5 0.0 2.5

 {constraints for residue 21 from expt}
assign (residue 21 and name h8)(residue 21 and name h1') 2.0 0.0 2.0
assign (residue 21 and name h8)(residue 21 and name h2'') 2.5 0.0 2.5

 {constraints for residue 21 to 22 from expt}
assign (residue 21 and name h1')(residue 22 and name h8) 2.0 0.0 3.0
assign (residue 21 and name h2'')(residue 22 and name h1') 3.0 0.0 4.0
assign (residue 21 and name h2'')(residue 22 and name h8) 1.8 0.0 1.4
assign (residue 21 and name h3')(residue 22 and name h8) 2.0 0.0 2.0
assign (residue 21 and name h4')(residue 22 and name h8) 2.5 0.0 2.5
assign (residue 21 and name h8)(residue 22 and name h8) 2.5 0.0 2.5

 {constraints for residue 22 from expt}
assign (residue 22 and name h8)(residue 22 and name h1') 2.0 0.0 2.0
assign (residue 22 and name h8)(residue 22 and name h2'') 2.5 0.0 2.5
assign (residue 22 and name h8)(residue 22 and name h3') 2.5 0.0 2.5

 {constraints for residue 22 to 23 from expt}
assign (residue 22 and name h1')(residue 23 and name h1') 3.0 0.0 4.0
assign (residue 22 and name h1')(residue 23 and name h5) 3.0 0.0 4.0
assign (residue 22 and name h1')(residue 23 and name h6) 2.5 0.0 2.5
assign (residue 22 and name h2'')(residue 23 and name h1') 2.5 0.0 2.5
assign (residue 22 and name h2'')(residue 23 and name h5) 2.5 0.0 2.5
assign (residue 22 and name h2'')(residue 23 and name h6) 2.0 0.0 2.0
assign (residue 22 and name h3')(residue 23 and name h6) 2.5 0.0 2.5
assign (residue 22 and name h8)(residue 23 and name h5) 2.5 0.0 2.5
assign (residue 22 and name h8)(residue 23 and name h6) 2.5 0.0 2.5

 {constraints for residue 23 from expt}
assign (residue 23 and name h6)(residue 23 and name h1') 2.0 0.0 2.0
assign (residue 23 and name h6)(residue 23 and name h2'') 2.5 0.0 2.5
assign (residue 23 and name h5)(residue 23 and name h1') 3.0 0.0 4.0

 {constraints for residue 23 to 24 from expt}
assign (residue 23 and name h1')(residue 24 and name h5) 3.0 0.0 4.0
assign (residue 23 and name h1')(residue 24 and name h6) 2.5 0.0 2.5
assign (residue 23 and name h2'')(residue 24 and name h1') 3.0 0.0 4.0
assign (residue 23 and name h2'')(residue 24 and name h5) 3.0 0.0 4.0
assign (residue 23 and name h2'')(residue 24 and name h6) 1.8 0.0 1.4
assign (residue 23 and name h3')(residue 24 and name h6) 2.5 0.0 2.5 { overl. }
assign (residue 23 and name h5)(residue 24 and name h5) 2.5 0.0 2.5
assign (residue 23 and name h5)(residue 24 and name h6) 3.0 0.0 4.0
assign (residue 23 and name h6)(residue 24 and name h5) 3.0 0.0 4.0
assign (residue 23 and name h6)(residue 24 and name h6) 2.5 0.0 2.5

 {constraints for residue 24 from expt}
assign (residue 24 and name h6)(residue 24 and name h1') 2.5 0.0 2.5
assign (residue 24 and name h6)(residue 24 and name h2'') 2.5 0.0 2.5
assign (residue 24 and name h5)(residue 24 and name h1') 3.0 0.0 4.0

 {constraints for residue 24 to 25 from expt}
assign (residue 24 and name h1')(residue 25 and name h5) 3.0 0.0 4.0
assign (residue 24 and name h1')(residue 25 and name h6) 2.5 0.0 2.5
assign (residue 24 and name h2'')(residue 25 and name h1') 3.0 0.0 4.0
assign (residue 24 and name h2'')(residue 25 and name h5) 3.0 0.0 4.0
assign (residue 24 and name h2'')(residue 25 and name h6) 1.8 0.0 1.4
assign (residue 24 and name h3')(residue 25 and name h6) 2.0 0.0 2.0 { ~= 2' }
assign (residue 24 and name h5)(residue 25 and name h5) 3.0 0.0 4.0
assign (residue 24 and name h5)(residue 25 and name h6) 3.0 0.0 4.0
assign (residue 24 and name h6)(residue 25 and name h5) 3.0 0.0 4.0
assign (residue 24 and name h6)(residue 25 and name h6) 3.0 0.0 4.0

 {constraints for residue 25 from expt}
assign (residue 25 and name h6)(residue 25 and name h1') 2.5 0.0 2.5
assign (residue 25 and name h6)(residue 25 and name h2'') 2.5 0.0 2.5
assign (residue 25 and name h5)(residue 25 and name h1') 3.0 0.0 4.0

 {constraints for residue 25 to 26 from expt}
assign (residue 25 and name h1')(residue 26 and name h6) 2.5 0.0 2.5
assign (residue 25 and name h2'')(residue 26 and name h1') 3.0 0.0 4.0
assign (residue 25 and name h2'')(residue 26 and name h5) 3.0 0.0 4.0
assign (residue 25 and name h2'')(residue 26 and name h6) 2.0 0.0 2.0
assign (residue 25 and name h3')(residue 26 and name h6) 2.5 0.0 2.5
assign (residue 25 and name h5)(residue 26 and name h5) 2.5 0.0 2.5
assign (residue 25 and name h5)(residue 26 and name h6) 3.0 0.0 4.0
assign (residue 25 and name h6)(residue 26 and name h5) 2.5 0.0 2.5
assign (residue 25 and name h6)(residue 26 and name h6) 2.5 0.0 2.5

 {constraints for residue 26 from expt}
assign (residue 26 and name h6)(residue 26 and name h1') 2.5 0.0 2.5
assign (residue 26 and name h6)(residue 26 and name h2'') 2.5 0.0 2.5

 {constraints for residue 26 to 27 from expt}
assign (residue 26 and name h1')(residue 27 and name h6) 2.5 0.0 2.5
assign (residue 26 and name h2'')(residue 27 and name h1') 3.0 0.0 4.0
assign (residue 26 and name h2'')(residue 27 and name h5) 2.5 0.0 2.5
assign (residue 26 and name h2'')(residue 27 and name h6) 2.0 0.0 2.0
assign (residue 26 and name h3')(residue 27 and name h6) 2.5 0.0 2.5
assign (residue 26 and name h4')(residue 27 and name h6) 3.0 0.0 4.0
assign (residue 26 and name h5)(residue 27 and name h5) 2.5 0.0 2.5
assign (residue 26 and name h6)(residue 27 and name h5) 2.5 0.0 2.5
assign (residue 26 and name h6)(residue 27 and name h6) 2.5 0.0 2.5

 {constraints for residue 27 from expt}
assign (residue 27 and name h6)(residue 27 and name h1') 2.5 0.0 2.5
assign (residue 27 and name h6)(residue 27 and name h2'') 2.5 0.0 2.5
assign (residue 27 and name h6)(residue 27 and name h1') 3.0 0.0 4.0

 {end of experimental constraints; 65 intra, 172 inter, 237 total}

 {constraints for Cohex from H2O-NOESY 300 ms}
 {imino}
assign (residue 28 and name CO) (residue 5 and name h1) 4.3 0.0 5.0
assign (residue 28 and name CO) (residue 9 and name h1) 4.3 0.0 5.0
assign (residue 28 and name CO) (residue 10 and name h1) 4.3 0.0 5.0
assign (residue 28 and name CO) (residue 21 and name h1) 4.3 0.0 5.0
assign (residue 28 and name CO) (residue 11 and name h3) 4.3 0.0 7.0
assign (residue 28 and name CO) (residue 24 and name h3) 4.3 0.0 7.0

 {aromatic}
assign (residue 28 and name CO) (residue 21 and name h8) 4.3 0.0 5.0
assign (residue 28 and name CO) (residue 20 and name h6) 4.3 0.0 5.0
assign (residue 28 and name CO) (residue 23 and name h6) 4.3 0.0 5.0
assign (residue 28 and name CO) (residue 5 and name h8) 4.3 0.0 7.0
assign (residue 28 and name CO) (residue 19 and name h6) 4.3 0.0 7.0
assign (residue 28 and name CO) (residue 22 and name h8) 4.3 0.0 7.0

 {end of CoHex constraints; 12 total}

 {end of distance restraints; 298 total}

{===================================== 8< ====================================}

{TORSION ANGLE CONSTRAINTS FOR P4M}

{Last modified Oct 9 1998: all angles}
{Last modified Jul 24 2000: prepared for PDB submission}

 { enforce planarity of base amino groups }

{Keep G amino groups in the plane of the base}
assign (residue 1 and name h22)(residue 1 and name n2)
    (residue 1 and name c2)(residue 1 and name n3) 10 0 5 2
assign (residue 2 and name h22)(residue 2 and name n2)
    (residue 2 and name c2)(residue 2 and name n3) 10 0 5 2
assign (residue 5 and name h22)(residue 5 and name n2)
    (residue 5 and name c2)(residue 5 and name n3) 10 0 5 2
assign (residue 9 and name h22)(residue 9 and name n2)
    (residue 9 and name c2)(residue 9 and name n3) 10 0 5 2
assign (residue 10 and name h22)(residue 10 and name n2)
    (residue 10 and name c2)(residue 10 and name n3) 10 0 5 2
assign (residue 16 and name h22)(residue 16 and name n2)
    (residue 16 and name c2)(residue 16 and name n3) 10 0 5 2
assign (residue 17 and name h22)(residue 17 and name n2)
    (residue 17 and name c2)(residue 17 and name n3) 10 0 5 2
assign (residue 21 and name h22)(residue 21 and name n2)
    (residue 21 and name c2)(residue 21 and name n3) 10 0 5 2
assign (residue 22 and name h22)(residue 22 and name n2)
    (residue 22 and name c2)(residue 22 and name n3) 10 0 5 2

{Keep C amino groups in the plane of the base}
assign (residue 8 and name h42)(residue 8 and name n4)
    (residue 8 and name c4)(residue 8 and name c5) 10 0 5 2
assign (residue 12 and name h42)(residue 12 and name n4)
    (residue 12 and name c4)(residue 12 and name c5) 10 0 5 2
assign (residue 15 and name h42)(residue 15 and name n4)
    (residue 15 and name c4)(residue 15 and name c5) 10 0 5 2
assign (residue 19 and name h42)(residue 19 and name n4)
    (residue 19 and name c4)(residue 19 and name c5) 10 0 5 2
assign (residue 20 and name h42)(residue 20 and name n4)
    (residue 20 and name c4)(residue 20 and name c5) 10 0 5 2
assign (residue 23 and name h42)(residue 23 and name n4)
    (residue 23 and name c4)(residue 23 and name c5) 10 0 5 2
assign (residue 26 and name h42)(residue 26 and name n4)
    (residue 26 and name c4)(residue 26 and name c5) 10 0 5 2
assign (residue 27 and name h42)(residue 27 and name n4)
    (residue 27 and name c4)(residue 27 and name c5) 10 0 5 2

{Keep A amino groups in the plane of the base}
assign (residue 3 and name h62)(residue 3 and name n6)
    (residue 3 and name c6)(residue 3 and name c5) 10 0 5 2
assign (residue 4 and name h62)(residue 4 and name n6)
    (residue 4 and name c6)(residue 4 and name c5) 10 0 5 2
assign (residue 18 and name h62)(residue 18 and name n6)
    (residue 18 and name c6)(residue 18 and name c5) 10 0 5 2

 { end of amino planarity restraints, 20 total }

        { ribose pucker constraints }

{Make some nucleotides c3'-endo based on 2JH1'H2''}
{modified to restrain v0, v1,v2, and v3 instead of delta}

assign (residue 1 and name c4')(residue 1 and name o4')
    (residue 1 and name c1')(residue 1 and name c2') 2 0 5 2
assign (residue 1 and name o4')(residue 1 and name c1')
    (residue 1 and name c2')(residue 1 and name c3') 2 -22 5 2
assign (residue 1 and name c1')(residue 1 and name c2')
    (residue 1 and name c3')(residue 1 and name c4') 2 36 5 2 
assign (residue 1 and name c2')(residue 1 and name c3')
    (residue 1 and name c4')(residue 1 and name o4') 2 -36 5 2 

assign (residue 2 and name c4')(residue 2 and name o4')
    (residue 2 and name c1')(residue 2 and name c2') 2 0 5 2
assign (residue 2 and name o4')(residue 2 and name c1')
    (residue 2 and name c2')(residue 2 and name c3') 2 -22 5 2
assign (residue 2 and name c1')(residue 2 and name c2')
    (residue 2 and name c3')(residue 2 and name c4') 2 36 5 2 
assign (residue 2 and name c2')(residue 2 and name c3')
    (residue 2 and name c4')(residue 2 and name o4') 2 -36 5 2 

assign (residue 3 and name c4')(residue 3 and name o4')
    (residue 3 and name c1')(residue 3 and name c2') 2 0 5 2
assign (residue 3 and name o4')(residue 3 and name c1')
    (residue 3 and name c2')(residue 3 and name c3') 2 -22 5 2
assign (residue 3 and name c1')(residue 3 and name c2')
    (residue 3 and name c3')(residue 3 and name c4') 2 36 5 2 
assign (residue 3 and name c2')(residue 3 and name c3')
    (residue 3 and name c4')(residue 3 and name o4') 2 -36 5 2 

assign (residue 4 and name c4')(residue 4 and name o4')
    (residue 4 and name c1')(residue 4 and name c2') 2 0 5 2
assign (residue 4 and name o4')(residue 4 and name c1')
    (residue 4 and name c2')(residue 4 and name c3') 2 -22 5 2
assign (residue 4 and name c1')(residue 4 and name c2')
    (residue 4 and name c3')(residue 4 and name c4') 2 36 5 2 
assign (residue 4 and name c2')(residue 4 and name c3')
    (residue 4 and name c4')(residue 4 and name o4') 2 -36 5 2 

assign (residue 5 and name c4')(residue 5 and name o4')
    (residue 5 and name c1')(residue 5 and name c2') 2 0 5 2
assign (residue 5 and name o4')(residue 5 and name c1')
    (residue 5 and name c2')(residue 5 and name c3') 2 -22 5 2
assign (residue 5 and name c1')(residue 5 and name c2')
    (residue 5 and name c3')(residue 5 and name c4') 2 36 5 2 
assign (residue 5 and name c2')(residue 5 and name c3')
    (residue 5 and name c4')(residue 5 and name o4') 2 -36 5 2 

assign (residue 8 and name c4')(residue 8 and name o4')
    (residue 8 and name c1')(residue 8 and name c2') 2 0 5 2
assign (residue 8 and name o4')(residue 8 and name c1')
    (residue 8 and name c2')(residue 8 and name c3') 2 -22 5 2
assign (residue 8 and name c1')(residue 8 and name c2')
    (residue 8 and name c3')(residue 8 and name c4') 2 36 5 2 
assign (residue 8 and name c2')(residue 8 and name c3')
    (residue 8 and name c4')(residue 8 and name o4') 2 -36 5 2 

assign (residue 9 and name c4')(residue 9 and name o4')
    (residue 9 and name c1')(residue 9 and name c2') 2 0 5 2
assign (residue 9 and name o4')(residue 9 and name c1')
    (residue 9 and name c2')(residue 9 and name c3') 2 -22 5 2
assign (residue 9 and name c1')(residue 9 and name c2')
    (residue 9 and name c3')(residue 9 and name c4') 2 36 5 2 
assign (residue 9 and name c2')(residue 9 and name c3')
    (residue 9 and name c4')(residue 9 and name o4') 2 -36 5 2 

assign (residue 10 and name c4')(residue 10 and name o4')
    (residue 10 and name c1')(residue 10 and name c2') 2 0 5 2
assign (residue 10 and name o4')(residue 10 and name c1')
    (residue 10 and name c2')(residue 10 and name c3') 2 -22 5 2
assign (residue 10 and name c1')(residue 10 and name c2')
    (residue 10 and name c3')(residue 10 and name c4') 2 36 5 2 
assign (residue 10 and name c2')(residue 10 and name c3')
    (residue 10 and name c4')(residue 10 and name o4') 2 -36 5 2 

assign (residue 11 and name c4')(residue 11 and name o4')
    (residue 11 and name c1')(residue 11 and name c2') 2 0 5 2
assign (residue 11 and name o4')(residue 11 and name c1')
    (residue 11 and name c2')(residue 11 and name c3') 2 -22 5 2
assign (residue 11 and name c1')(residue 11 and name c2')
    (residue 11 and name c3')(residue 11 and name c4') 2 36 5 2 
assign (residue 11 and name c2')(residue 11 and name c3')
    (residue 11 and name c4')(residue 11 and name o4') 2 -36 5 2 

assign (residue 12 and name c4')(residue 12 and name o4')
    (residue 12 and name c1')(residue 12 and name c2') 2 0 5 2
assign (residue 12 and name o4')(residue 12 and name c1')
    (residue 12 and name c2')(residue 12 and name c3') 2 -22 5 2
assign (residue 12 and name c1')(residue 12 and name c2')
    (residue 12 and name c3')(residue 12 and name c4') 2 36 5 2 
assign (residue 12 and name c2')(residue 12 and name c3')
    (residue 12 and name c4')(residue 12 and name o4') 2 -36 5 2 

assign (residue 13 and name c4')(residue 13 and name o4')
    (residue 13 and name c1')(residue 13 and name c2') 2 0 5 2
assign (residue 13 and name o4')(residue 13 and name c1')
    (residue 13 and name c2')(residue 13 and name c3') 2 -22 5 2
assign (residue 13 and name c1')(residue 13 and name c2')
    (residue 13 and name c3')(residue 13 and name c4') 2 36 5 2 
assign (residue 13 and name c2')(residue 13 and name c3')
    (residue 13 and name c4')(residue 13 and name o4') 2 -36 5 2 


assign (residue 16 and name c4')(residue 16 and name o4')
    (residue 16 and name c1')(residue 16 and name c2') 2 0 5 2
assign (residue 16 and name o4')(residue 16 and name c1')
    (residue 16 and name c2')(residue 16 and name c3') 2 -22 5 2
assign (residue 16 and name c1')(residue 16 and name c2')
    (residue 16 and name c3')(residue 16 and name c4') 2 36 5 2 
assign (residue 16 and name c2')(residue 16 and name c3')
    (residue 16 and name c4')(residue 16 and name o4') 2 -36 5 2

assign (residue 17 and name c4')(residue 17 and name o4')
    (residue 17 and name c1')(residue 17 and name c2') 2 0 5 2
assign (residue 17 and name o4')(residue 17 and name c1')
    (residue 17 and name c2')(residue 17 and name c3') 2 -22 5 2
assign (residue 17 and name c1')(residue 17 and name c2')
    (residue 17 and name c3')(residue 17 and name c4') 2 36 5 2 
assign (residue 17 and name c2')(residue 17 and name c3')
    (residue 17 and name c4')(residue 17 and name o4') 2 -36 5 2

assign (residue 18 and name c4')(residue 18 and name o4')
    (residue 18 and name c1')(residue 18 and name c2') 2 0 5 2
assign (residue 18 and name o4')(residue 18 and name c1')
    (residue 18 and name c2')(residue 18 and name c3') 2 -22 5 2
assign (residue 18 and name c1')(residue 18 and name c2')
    (residue 18 and name c3')(residue 18 and name c4') 2 36 5 2 
assign (residue 18 and name c2')(residue 18 and name c3')
    (residue 18 and name c4')(residue 18 and name o4') 2 -36 5 2

assign (residue 19 and name c4')(residue 19 and name o4')
    (residue 19 and name c1')(residue 19 and name c2') 2 0 5 2
assign (residue 19 and name o4')(residue 19 and name c1')
    (residue 19 and name c2')(residue 19 and name c3') 2 -22 5 2
assign (residue 19 and name c1')(residue 19 and name c2')
    (residue 19 and name c3')(residue 19 and name c4') 2 36 5 2 
assign (residue 19 and name c2')(residue 19 and name c3')
    (residue 19 and name c4')(residue 19 and name o4') 2 -36 5 2

assign (residue 20 and name c4')(residue 20 and name o4')
    (residue 20 and name c1')(residue 20 and name c2') 2 0 5 2
assign (residue 20 and name o4')(residue 20 and name c1')
    (residue 20 and name c2')(residue 20 and name c3') 2 -22 5 2
assign (residue 20 and name c1')(residue 20 and name c2')
    (residue 20 and name c3')(residue 20 and name c4') 2 36 5 2 
assign (residue 20 and name c2')(residue 20 and name c3')
    (residue 20 and name c4')(residue 20 and name o4') 2 -36 5 2

assign (residue 21 and name c4')(residue 21 and name o4')
    (residue 21 and name c1')(residue 21 and name c2') 2 0 5 2
assign (residue 21 and name o4')(residue 21 and name c1')
    (residue 21 and name c2')(residue 21 and name c3') 2 -22 5 2
assign (residue 21 and name c1')(residue 21 and name c2')
    (residue 21 and name c3')(residue 21 and name c4') 2 36 5 2 
assign (residue 21 and name c2')(residue 21 and name c3')
    (residue 21 and name c4')(residue 21 and name o4') 2 -36 5 2

assign (residue 22 and name c4')(residue 22 and name o4')
    (residue 22 and name c1')(residue 22 and name c2') 2 0 5 2
assign (residue 22 and name o4')(residue 22 and name c1')
    (residue 22 and name c2')(residue 22 and name c3') 2 -22 5 2
assign (residue 22 and name c1')(residue 22 and name c2')
    (residue 22 and name c3')(residue 22 and name c4') 2 36 5 2 
assign (residue 22 and name c2')(residue 22 and name c3')
    (residue 22 and name c4')(residue 22 and name o4') 2 -36 5 2

assign (residue 23 and name c4')(residue 23 and name o4')
    (residue 23 and name c1')(residue 23 and name c2') 2 0 5 2
assign (residue 23 and name o4')(residue 23 and name c1')
    (residue 23 and name c2')(residue 23 and name c3') 2 -22 5 2
assign (residue 23 and name c1')(residue 23 and name c2')
    (residue 23 and name c3')(residue 23 and name c4') 2 36 5 2 
assign (residue 23 and name c2')(residue 23 and name c3')
    (residue 23 and name c4')(residue 23 and name o4') 2 -36 5 2

assign (residue 24 and name c4')(residue 24 and name o4')
    (residue 24 and name c1')(residue 24 and name c2') 2 0 5 2
assign (residue 24 and name o4')(residue 24 and name c1')
    (residue 24 and name c2')(residue 24 and name c3') 2 -22 5 2
assign (residue 24 and name c1')(residue 24 and name c2')
    (residue 24 and name c3')(residue 24 and name c4') 2 36 5 2 
assign (residue 24 and name c2')(residue 24 and name c3')
    (residue 24 and name c4')(residue 24 and name o4') 2 -36 5 2

assign (residue 25 and name c4')(residue 25 and name o4')
    (residue 25 and name c1')(residue 25 and name c2') 2 0 5 2
assign (residue 25 and name o4')(residue 25 and name c1')
    (residue 25 and name c2')(residue 25 and name c3') 2 -22 5 2
assign (residue 25 and name c1')(residue 25 and name c2')
    (residue 25 and name c3')(residue 25 and name c4') 2 36 5 2 
assign (residue 25 and name c2')(residue 25 and name c3')
    (residue 25 and name c4')(residue 25 and name o4') 2 -36 5 2

assign (residue 26 and name c4')(residue 26 and name o4')
    (residue 26 and name c1')(residue 26 and name c2') 2 0 5 2
assign (residue 26 and name o4')(residue 26 and name c1')
    (residue 26 and name c2')(residue 26 and name c3') 2 -22 5 2
assign (residue 26 and name c1')(residue 26 and name c2')
    (residue 26 and name c3')(residue 26 and name c4') 2 36 5 2 
assign (residue 26 and name c2')(residue 26 and name c3')
    (residue 26 and name c4')(residue 26 and name o4') 2 -36 5 2

assign (residue 27 and name c4')(residue 27 and name o4')
    (residue 27 and name c1')(residue 27 and name c2') 2 0 5 2
assign (residue 27 and name o4')(residue 27 and name c1')
    (residue 27 and name c2')(residue 27 and name c3') 2 -22 5 2
assign (residue 27 and name c1')(residue 27 and name c2')
    (residue 27 and name c3')(residue 27 and name c4') 2 36 5 2 
assign (residue 27 and name c2')(residue 27 and name c3')
    (residue 27 and name c4')(residue 27 and name o4') 2 -36 5 2


{restrain some nucleotides to be c2'-endo or in between, based on 2JH1'H2''}

 {in between}
assign (residue 6 and name c4')(residue 6 and name o4')
    (residue 6 and name c1')(residue 6 and name c2') 2 -20 20 2
assign (residue 6 and name o4')(residue 6 and name c1')
    (residue 6 and name c2')(residue 6 and name c3') 2 15 25 2
assign (residue 6 and name c1')(residue 6 and name c2')
    (residue 6 and name c3')(residue 6 and name c4') 2 0 35 2 
assign (residue 6 and name c2')(residue 6 and name c3')
    (residue 6 and name c4')(residue 6 and name o4') 2 0 40 2

assign (residue 7 and name c4')(residue 7 and name o4')
    (residue 7 and name c1')(residue 7 and name c2') 2 -20 20 2
assign (residue 7 and name o4')(residue 7 and name c1')
    (residue 7 and name c2')(residue 6 and name c3') 2 15 25 2
assign (residue 7 and name c1')(residue 7 and name c2')
    (residue 7 and name c3')(residue 7 and name c4') 2 0 35 2 
assign (residue 7 and name c2')(residue 7 and name c3')
    (residue 7 and name c4')(residue 7 and name o4') 2 0 40 2

 {c2'-endo}
assign (residue 14 and name c4')(residue 14 and name o4')
    (residue 14 and name c1')(residue 14 and name c2') 2 -18 5 2
assign (residue 14 and name o4')(residue 14 and name c1')
    (residue 14 and name c2')(residue 14 and name c3') 2 34 5 2
assign (residue 14 and name c1')(residue 14 and name c2')
    (residue 14 and name c3')(residue 14 and name c4') 2 -37 5 2 
assign (residue 14 and name c2')(residue 14 and name c3')
    (residue 14 and name c4')(residue 14 and name o4') 2 26 5 2

assign (residue 15 and name c4')(residue 15 and name o4')
    (residue 15 and name c1')(residue 15 and name c2') 2 -18 5 2
assign (residue 15 and name o4')(residue 15 and name c1')
    (residue 15 and name c2')(residue 15 and name c3') 2 34 5 2
assign (residue 15 and name c1')(residue 15 and name c2')
    (residue 15 and name c3')(residue 15 and name c4') 2 -37 5 2 
assign (residue 15 and name c2')(residue 15 and name c3')
    (residue 15 and name c4')(residue 15 and name o4') 2 26 5 2

 { end of ribose pucker restraints, 27 puckers total }

        { base chi angle constraints }

{restrain some nucleotides to keep purine bases anti}

assign (residue 1 and name o4')(residue 1 and name c1')
    (residue 1 and name n9)(residue 1 and name c4) 2 -110 70 2

assign (residue 2 and name o4')(residue 2 and name c1')
    (residue 2 and name n9)(residue 2 and name c4) 2 -110 70 2

assign (residue 3 and name o4')(residue 3 and name c1')
    (residue 3 and name n9)(residue 3 and name c4) 2 -110 70 2

assign (residue 4 and name o4')(residue 4 and name c1')
    (residue 4 and name n9)(residue 4 and name c4) 2 -110 70 2

 { G5: not sure about this one }
assign (residue 5 and name o4')(residue 5 and name c1')
    (residue 5 and name n9)(residue 5 and name c4) 2 -110 70 2

assign (residue 9 and name o4')(residue 9 and name c1')
    (residue 9 and name n9)(residue 9 and name c4) 2 -110 70 2

assign (residue 10 and name o4')(residue 10 and name c1')
    (residue 10 and name n9)(residue 10 and name c4) 2 -110 70 2

 { G16: syn! }

assign (residue 17 and name o4')(residue 17 and name c1')
    (residue 17 and name n9)(residue 17 and name c4) 2 -110 70 2

assign (residue 18 and name o4')(residue 18 and name c1')
    (residue 18 and name n9)(residue 18 and name c4) 2 -110 70 2

assign (residue 21 and name o4')(residue 21 and name c1')
    (residue 21 and name n9)(residue 21 and name c4) 2 -110 70 2

assign (residue 22 and name o4')(residue 22 and name c1')
    (residue 22 and name n9)(residue 22 and name c4) 2 -110 70 2


{restrain some nucleotides to keep pyrimidine bases anti}

assign (residue 6 and name o4')(residue 6 and name c1')
    (residue 6 and name n1)(residue 6 and name c2) 2 -110 70 2

assign (residue 8 and name o4')(residue 8 and name c1')
    (residue 8 and name n1)(residue 8 and name c2) 2 -110 70 2

assign (residue 11 and name o4')(residue 11 and name c1')
    (residue 11 and name n1)(residue 11 and name c2) 2 -110 70 2

assign (residue 12 and name o4')(residue 12 and name c1')
    (residue 12 and name n1)(residue 12 and name c2) 2 -110 70 2

assign (residue 13 and name o4')(residue 13 and name c1')
    (residue 13 and name n1)(residue 13 and name c2) 2 -110 70 2

        { loop nucleotides UC in U(UC)G not constrained }

assign (residue 19 and name o4')(residue 19 and name c1')
    (residue 19 and name n1)(residue 19 and name c2) 2 -110 70 2

assign (residue 20 and name o4')(residue 20 and name c1')
    (residue 20 and name n1)(residue 20 and name c2) 2 -110 70 2

assign (residue 23 and name o4')(residue 23 and name c1')
    (residue 23 and name n1)(residue 23 and name c2) 2 -110 70 2

assign (residue 24 and name o4')(residue 24 and name c1')
    (residue 24 and name n1)(residue 24 and name c2) 2 -110 70 2

assign (residue 25 and name o4')(residue 25 and name c1')
    (residue 25 and name n1)(residue 25 and name c2) 2 -110 70 2

assign (residue 26 and name o4')(residue 26 and name c1')
    (residue 26 and name n1)(residue 26 and name c2) 2 -110 70 2

assign (residue 27 and name o4')(residue 27 and name c1')
    (residue 27 and name n1)(residue 27 and name c2) 2 -110 70 2

 { constrain G16 to syn based on strong H8H1' cross peak }

assign (residue 16 and name o4')(residue 16 and name c1')
    (residue 16 and name n9)(residue 16 and name c4) 2 70 70 2

 { end of glycosidic angle restraints, 23 total }


        { phosphate backbone torsion angle constraints }
 { these constraints were used only during the refinement stage }
        { torsions beta through epsilon are used in a first high temperature }
        { dynamics stage, torsions alpha and zeta are added in for a second }
 { high temperature dynamics stage and final cooling }

{backbone torsion angle beta}
{used in refinement only}

assign (residue 2 and name p)(residue 2 and name o5')
    (residue 2 and name c5')(residue 2 and name c4') 2 180 30 2
assign (residue 3 and name p)(residue 3 and name o5')
    (residue 3 and name c5')(residue 3 and name c4') 2 180 30 2
assign (residue 4 and name p)(residue 4 and name o5')
    (residue 4 and name c5')(residue 4 and name c4') 2 180 30 2
assign (residue 5 and name p)(residue 5 and name o5')
    (residue 5 and name c5')(residue 5 and name c4') 2 180 30 2

 { bulge loop: U6 normal, U7,C8: 3JPH5'/H5'' observed, non trans } 

assign (residue 6 and name p)(residue 6 and name o5')
    (residue 6 and name c5')(residue 6 and name c4') 2 180 30 2
assign (residue 7 and name p)(residue 7 and name o5')
    (residue 7 and name c5')(residue 7 and name c4') 2 0 110 2
assign (residue 8 and name p)(residue 8 and name o5')
    (residue 8 and name c5')(residue 8 and name c4') 2 0 110 2

 { end bulge }

assign (residue 9 and name p)(residue 9 and name o5')
    (residue 9 and name c5')(residue 9 and name c4') 2 180 30 2
assign (residue 10 and name p)(residue 10 and name o5')
    (residue 10 and name c5')(residue 10 and name c4') 2 180 30 2
assign (residue 11 and name p)(residue 11 and name o5')
    (residue 11 and name c5')(residue 11 and name c4') 2 180 30 2

        { C12-G16: C(UUCG) tetraloop, not constrained }
        { weak 3JPH5'/H5'' for G16, 3JPH4' for C15; C13,U13 probably trans }

        { G17: strong 3JPH5'/H5'', non-trans }

assign (residue 17 and name p)(residue 17 and name o5')
    (residue 17 and name c5')(residue 17 and name c4') 2 0 110 2
assign (residue 18 and name p)(residue 18 and name o5')
    (residue 18 and name c5')(residue 18 and name c4') 2 180 30 2
assign (residue 19 and name p)(residue 19 and name o5')
    (residue 19 and name c5')(residue 19 and name c4') 2 180 30 2
assign (residue 20 and name p)(residue 20 and name o5')
    (residue 20 and name c5')(residue 20 and name c4') 2 180 30 2
assign (residue 21 and name p)(residue 21 and name o5')
    (residue 21 and name c5')(residue 21 and name c4') 2 180 30 2
assign (residue 22 and name p)(residue 22 and name o5')
    (residue 22 and name c5')(residue 22 and name c4') 2 180 30 2
assign (residue 23 and name p)(residue 23 and name o5')
    (residue 23 and name c5')(residue 23 and name c4') 2 180 30 2
assign (residue 24 and name p)(residue 24 and name o5')
    (residue 24 and name c5')(residue 24 and name c4') 2 180 30 2
assign (residue 25 and name p)(residue 25 and name o5')
    (residue 25 and name c5')(residue 25 and name c4') 2 180 30 2
assign (residue 26 and name p)(residue 26 and name o5')
    (residue 26 and name c5')(residue 26 and name c4') 2 180 30 2

{ end of beta restraints, 20 total }

{backbone torsion angle gamma}
{used in refinement only}

assign (residue 1 and name o5')(residue 1 and name c5')
    (residue 1 and name c4')(residue 1 and name c3') 2 55 30 2
assign (residue 2 and name o5')(residue 2 and name c5')
    (residue 2 and name c4')(residue 2 and name c3') 2 55 30 2
assign (residue 3 and name o5')(residue 3 and name c5')
    (residue 3 and name c4')(residue 3 and name c3') 2 55 30 2
assign (residue 4 and name o5')(residue 4 and name c5')
    (residue 4 and name c4')(residue 4 and name c3') 2 55 30 2
assign (residue 5 and name o5')(residue 5 and name c5')
    (residue 5 and name c4')(residue 5 and name c3') 2 55 30 2

 { U6-C8: around bulge loop, not constrained }

assign (residue 9 and name o5')(residue 9 and name c5')
    (residue 9 and name c4')(residue 9 and name c3') 2 55 30 2
assign (residue 10 and name o5')(residue 10 and name c5')
    (residue 10 and name c4')(residue 10 and name c3') 2 55 30 2
assign (residue 11 and name o5')(residue 11 and name c5')
    (residue 11 and name c4')(residue 11 and name c3') 2 55 30 2

 { C12-G16: C(UUCG) tetraloop, not constrained }

assign (residue 17 and name o5')(residue 17 and name c5')
    (residue 17 and name c4')(residue 17 and name c3') 2 55 30 2
assign (residue 18 and name o5')(residue 18 and name c5')
    (residue 18 and name c4')(residue 18 and name c3') 2 55 30 2
assign (residue 19 and name o5')(residue 19 and name c5')
    (residue 19 and name c4')(residue 19 and name c3') 2 55 30 2
assign (residue 20 and name o5')(residue 20 and name c5')
    (residue 20 and name c4')(residue 20 and name c3') 2 55 30 2
assign (residue 21 and name o5')(residue 21 and name c5')
    (residue 21 and name c4')(residue 21 and name c3') 2 55 30 2
assign (residue 22 and name o5')(residue 22 and name c5')
    (residue 22 and name c4')(residue 22 and name c3') 2 55 30 2
assign (residue 23 and name o5')(residue 23 and name c5')
    (residue 23 and name c4')(residue 23 and name c3') 2 55 30 2
assign (residue 24 and name o5')(residue 24 and name c5')
    (residue 24 and name c4')(residue 24 and name c3') 2 55 30 2
assign (residue 25 and name o5')(residue 25 and name c5')
    (residue 25 and name c4')(residue 25 and name c3') 2 55 30 2
assign (residue 26 and name o5')(residue 26 and name c5')
    (residue 26 and name c4')(residue 26 and name c3') 2 55 30 2

{ end of gamma restraints, 18 total }

{backbone torsion angle epsilon}
{used in refinement only}

assign (residue 1 and name c4')(residue 1 and name c3')
    (residue 1 and name o3')(residue 2 and name p) 2 -155 30 2
assign (residue 2 and name c4')(residue 2 and name c3')
    (residue 2 and name o3')(residue 3 and name p) 2 -155 30 2
assign (residue 3 and name c4')(residue 3 and name c3')
    (residue 3 and name o3')(residue 4 and name p) 2 -155 30 2
assign (residue 4 and name c4')(residue 4 and name c3')
    (residue 4 and name o3')(residue 5 and name p) 2 -155 30 2
assign (residue 5 and name c4')(residue 5 and name c3')
    (residue 5 and name o3')(residue 6 and name p) 2 -155 30 2

 { U6-C8: around bulge loop, not constrained }

assign (residue 9 and name c4')(residue 9 and name c3')
    (residue 9 and name o3')(residue 10 and name p) 2 -155 30 2
assign (residue 10 and name c4')(residue 10 and name c3')
    (residue 10 and name o3')(residue 11 and name p) 2 -155 30 2
assign (residue 11 and name c4')(residue 11 and name c3')
    (residue 11 and name o3')(residue 12 and name p) 2 -155 30 2

 { C12-G16: C(UUCG) tetraloop, not constrained }

assign (residue 17 and name c4')(residue 17 and name c3')
    (residue 17 and name o3')(residue 18 and name p) 2 -155 30 2
assign (residue 18 and name c4')(residue 18 and name c3')
    (residue 18 and name o3')(residue 19 and name p) 2 -155 30 2
assign (residue 19 and name c4')(residue 19 and name c3')
    (residue 19 and name o3')(residue 20 and name p) 2 -155 30 2
assign (residue 20 and name c4')(residue 20 and name c3')
    (residue 20 and name o3')(residue 21 and name p) 2 -155 30 2
assign (residue 21 and name c4')(residue 21 and name c3')
    (residue 21 and name o3')(residue 22 and name p) 2 -155 30 2
assign (residue 22 and name c4')(residue 22 and name c3')
    (residue 22 and name o3')(residue 23 and name p) 2 -155 30 2
assign (residue 23 and name c4')(residue 23 and name c3')
    (residue 23 and name o3')(residue 24 and name p) 2 -155 30 2
assign (residue 24 and name c4')(residue 24 and name c3')
    (residue 24 and name o3')(residue 25 and name p) 2 -155 30 2
assign (residue 25 and name c4')(residue 25 and name c3')
    (residue 25 and name o3')(residue 26 and name p) 2 -155 30 2
assign (residue 26 and name c4')(residue 26 and name c3')
    (residue 26 and name o3')(residue 27 and name p) 2 -155 30 2

{ end of epsilon restraints, 18 total }

{backbone torsion angle alpha}
{used in final stage of refinement only}

assign (residue 1 and name o3')(residue 2 and name p)
    (residue 2 and name o5')(residue 2 and name c5') 2 -70 30 2
assign (residue 2 and name o3')(residue 3 and name p)
    (residue 3 and name o5')(residue 3 and name c5') 2 -70 30 2
assign (residue 3 and name o3')(residue 4 and name p)
    (residue 4 and name o5')(residue 4 and name c5') 2 -70 30 2
assign (residue 4 and name o3')(residue 5 and name p)
    (residue 5 and name o5')(residue 5 and name c5') 2 -70 30 2

 { U6-C8: round bulge loop, not constrained }

assign (residue 8 and name o3')(residue 9 and name p)
    (residue 9 and name o5')(residue 9 and name c5') 2 -70 30 2
assign (residue 9 and name o3')(residue 10 and name p)
    (residue 10 and name o5')(residue 10 and name c5') 2 -70 30 2
assign (residue 10 and name o3')(residue 11 and name p)
    (residue 11 and name o5')(residue 11 and name c5') 2 -70 30 2
assign (residue 11 and name o3')(residue 12 and name p)
    (residue 12 and name o5')(residue 12 and name c5') 2 -70 30 2

 { UUCG: taken from literature }
assign (residue 12 and name o3')(residue 13 and name p)
    (residue 13 and name o5')(residue 13 and name c5') 2 -70 30 2
assign (residue 13 and name o3')(residue 14 and name p)
    (residue 14 and name o5')(residue 14 and name c5') 2 -70 30 2
        { don't constrain U14, C15, G16: strong 3JPH4'/H5'/H5'', irregular CS }
 { UUCG: end }

assign (residue 17 and name o3')(residue 18 and name p)
    (residue 18 and name o5')(residue 18 and name c5') 2 -70 30 2
assign (residue 18 and name o3')(residue 19 and name p)
    (residue 19 and name o5')(residue 19 and name c5') 2 -70 30 2
assign (residue 19 and name o3')(residue 20 and name p)
    (residue 20 and name o5')(residue 20 and name c5') 2 -70 30 2
assign (residue 20 and name o3')(residue 21 and name p)
    (residue 21 and name o5')(residue 21 and name c5') 2 -70 30 2

 { G21-p-G22: continuous strand of bulge, not constrained }

assign (residue 22 and name o3')(residue 23 and name p)
    (residue 23 and name o5')(residue 23 and name c5') 2 -70 30 2
assign (residue 23 and name o3')(residue 24 and name p)
    (residue 24 and name o5')(residue 24 and name c5') 2 -70 30 2
assign (residue 24 and name o3')(residue 25 and name p)
    (residue 25 and name o5')(residue 25 and name c5') 2 -70 30 2
assign (residue 25 and name o3')(residue 26 and name p)
    (residue 26 and name o5')(residue 26 and name c5') 2 -70 30 2

{ end of alpha restraints, 18 total }

{backbone torsion angle zeta}
{used in final stage of refinement only}

assign (residue 1 and name c3')(residue 1 and name o3')
    (residue 2 and name p)(residue 2 and name o5') 2 -70 30 2
assign (residue 2 and name c3')(residue 2 and name o3')
    (residue 3 and name p)(residue 3 and name o5') 2 -70 30 2
assign (residue 3 and name c3')(residue 3 and name o3')
    (residue 4 and name p)(residue 4 and name o5') 2 -70 30 2
assign (residue 4 and name c3')(residue 4 and name o3')
    (residue 5 and name p)(residue 5 and name o5') 2 -70 30 2
assign (residue 5 and name c3')(residue 5 and name o3')
    (residue 6 and name p)(residue 6 and name o5') 2 -70 30 2

 { U6-C8: around bulge, not constrained }

assign (residue 8 and name c3')(residue 8 and name o3')
    (residue 9 and name p)(residue 9 and name o5') 2 -70 30 2
assign (residue 9 and name c3')(residue 9 and name o3')
    (residue 10 and name p)(residue 10 and name o5') 2 -70 30 2
assign (residue 10 and name c3')(residue 10 and name o3')
    (residue 11 and name p)(residue 11 and name o5') 2 -70 30 2
assign (residue 11 and name c3')(residue 11 and name o3')
    (residue 12 and name p)(residue 12 and name o5') 2 -70 30 2

 { UUCG: taken from literature }
assign (residue 12 and name c3')(residue 12 and name o3')
    (residue 13 and name p)(residue 13 and name o5') 2 -70 30 2
assign (residue 13 and name c3')(residue 13 and name o3')
    (residue 14 and name p)(residue 14 and name o5') 2 -70 30 2
        { don't constrain U14, C15: strong 3JPH4'/H5'/H5'', irregular CS }
 { UUCG: end }

 { don't constrain U16 either; funny shift and strong 3JP/H5'/H5'' }

assign (residue 17 and name c3')(residue 17 and name o3')
    (residue 18 and name p)(residue 18 and name o5') 2 -70 30 2
assign (residue 18 and name c3')(residue 18 and name o3')
    (residue 19 and name p)(residue 19 and name o5') 2 -70 30 2
assign (residue 19 and name c3')(residue 19 and name o3')
    (residue 20 and name p)(residue 20 and name o5') 2 -70 30 2
assign (residue 20 and name c3')(residue 20 and name o3')
    (residue 21 and name p)(residue 21 and name o5') 2 -70 30 2

 { G21-p-G22: continuous strand of bulge, not constrained }

assign (residue 22 and name c3')(residue 22 and name o3')
    (residue 23 and name p)(residue 23 and name o5') 2 -70 30 2
assign (residue 23 and name c3')(residue 23 and name o3')
    (residue 24 and name p)(residue 24 and name o5') 2 -70 30 2
assign (residue 24 and name c3')(residue 24 and name o3')
    (residue 25 and name p)(residue 25 and name o5') 2 -70 30 2
assign (residue 25 and name c3')(residue 25 and name o3')
    (residue 26 and name p)(residue 26 and name o5') 2 -70 30 2
assign (residue 26 and name c3')(residue 26 and name o3')
    (residue 27 and name p)(residue 27 and name o5') 2 -70 30 2

{ end of zeta restraints, 19 total }

 { end of backbone constraints }
 { 20 beta 18 gamma 18 epsilon 18 alpha 19 zeta, 93 total }

 { end of dihedal restraints }
 { 20 amino 27 pucker 23 glycosidic 93 backbone, 163 total }

 { end of combined NOE distance/dihedral constraints P4 C7>U mutant } 



  Entry H atom name         Submitted Coord H atom name
    1   1H5*    G   1          H5'         G   1  16.261  25.986   0.324
    2   2H5*    G   1          H5''        G   1  16.085  24.249  -0.001
    3    H4*    G   1           H4'        G   1  16.714  24.408   2.280
    4    H3*    G   1           H3'        G   1  13.708  23.960   1.999
    5    H2*    G   1           H2'        G   1  13.459  24.187   4.337
    6   2HO*    G   1          2HO'        G   1  16.268  23.912   4.679
    7    H1*    G   1           H1'        G   1  15.542  26.005   4.831
    8    H8     G   1           H8         G   1  12.242  25.670   2.807
    9    H1     G   1           H1         G   1  12.636  30.760   6.701
   10   1H2     G   1          H21         G   1  14.659  30.850   7.624
   11   2H2     G   1          H22         G   1  15.913  29.699   7.221
   12    H5T    G   1           H5T        G   1  14.358  25.951  -0.616
   13   1H5*    G   2          H5'         G   2  16.768  21.482   4.489
   14   2H5*    G   2          H5''        G   2  16.175  19.861   4.903
   15    H4*    G   2           H4'        G   2  17.353  20.998   6.788
   16    H3*    G   2           H3'        G   2  14.411  20.253   7.116
   17    H2*    G   2           H2'        G   2  14.455  21.218   9.326
   18   2HO*    G   2          2HO'        G   2  17.020  22.009   9.538
   19    H1*    G   2           H1'        G   2  15.921  23.472   8.706
   20    H8     G   2           H8         G   2  13.579  22.555   5.844
   21    H1     G   2           H1         G   2  10.802  25.962  10.528
   22   1H2     G   2          H21         G   2  12.164  26.097  12.276
   23   2H2     G   2          H22         G   2  13.783  25.433  12.242
   24   1H5*    A   3          H5'         A   3  16.069  19.551  10.566
   25   2H5*    A   3          H5''        A   3  15.847  17.917  11.222
   26    H4*    A   3           H4'        A   3  15.087  19.466  12.886
   27    H3*    A   3           H3'        A   3  12.751  18.157  11.400
   28    H2*    A   3           H2'        A   3  11.275  19.408  12.834
   29   2HO*    A   3          2HO'        A   3  13.202  20.555  14.440
   30    H1*    A   3           H1'        A   3  12.777  21.764  12.888
   31    H8     A   3           H8         A   3  12.432  20.055   9.447
   32   1H6     A   3          H61         A   3   7.379  23.578   8.761
   33   2H6     A   3          H62         A   3   8.487  22.488   7.959
   34    H2     A   3           H2         A   3   8.862  24.094  12.943
   35   1H5*    A   4          H5'         A   4  12.118  18.576  15.503
   36   2H5*    A   4          H5''        A   4  11.508  17.084  16.245
   37    H4*    A   4           H4'        A   4  10.113  19.010  16.857
   38    H3*    A   4           H3'        A   4   8.795  16.951  15.014
   39    H2*    A   4           H2'        A   4   6.795  18.285  15.108
   40   2HO*    A   4          2HO'        A   4   7.244  20.241  16.764
   41    H1*    A   4           H1'        A   4   8.047  20.785  15.060
   42    H8     A   4           H8         A   4   9.371  18.078  12.637
   43   1H6     A   4          H61         A   4   5.343  20.469   8.580
   44   2H6     A   4          H62         A   4   6.727  19.417   8.771
   45    H2     A   4           H2         A   4   4.706  22.494  12.511
   46   1H5*    G   5          H5'         G   5   6.511  18.277  18.300
   47   2H5*    G   5          H5''        G   5   5.406  17.085  19.013
   48    H4*    G   5           H4'        G   5   4.377  19.285  18.197
   49    H3*    G   5           H3'        G   5   3.331  16.558  17.307
   50    H2*    G   5           H2'        G   5   1.747  17.656  15.898
   51   2HO*    G   5          2HO'        G   5   2.294  20.109  17.242
   52    H1*    G   5           H1'        G   5   3.307  19.915  15.237
   53    H8     G   5           H8         G   5   5.176  16.647  14.715
   54    H1     G   5           H1         G   5   1.315  18.292   9.854
   55   1H2     G   5          H21         G   5  -0.041  19.941  10.492
   56   2H2     G   5          H22         G   5   0.163  20.754  12.027
   57   1H5*    U   6          H5'         U   6  -0.169  18.326  17.066
   58   2H5*    U   6          H5''        U   6  -1.220  17.494  18.229
   59    H4*    U   6           H4'        U   6  -2.260  17.176  16.125
   60    H3*    U   6           H3'        U   6  -0.597  14.715  16.849
   61    H2*    U   6           H2'        U   6  -1.179  13.769  14.747
   62   2HO*    U   6          2HO'        U   6  -3.245  13.800  14.330
   63    H1*    U   6           H1'        U   6  -1.631  16.276  13.375
   64    H3     U   6           H3         U   6   1.332  14.494  10.441
   65    H5     U   6           H5         U   6   3.433  14.400  14.100
   66    H6     U   6           H6         U   6   1.428  15.231  15.189
   67   1H5*    U   7          H5'         U   7  -1.434  11.709  19.705
   68   2H5*    U   7          H5''        U   7  -0.655  13.304  19.661
   69    H4*    U   7           H4'        U   7  -1.285  12.469  16.967
   70    H3*    U   7           H3'        U   7   0.204  10.401  18.646
   71    H2*    U   7           H2'        U   7   1.876  10.235  16.968
   72   2HO*    U   7          2HO'        U   7   0.938   9.820  15.111
   73    H1*    U   7           H1'        U   7   1.625  12.864  15.874
   74    H3     U   7           H3         U   7   4.087  12.266  20.550
   75    H5     U   7           H5         U   7   6.128  12.918  16.917
   76    H6     U   7           H6         U   7   3.984  12.810  15.779
   77   1H5*    C   8          H5'         C   8  -2.727  10.938  15.986
   78   2H5*    C   8          H5''        C   8  -4.494  10.916  16.135
   79    H4*    C   8           H4'        C   8  -4.744   9.296  14.469
   80    H3*    C   8           H3'        C   8  -1.799   8.562  14.907
   81    H2*    C   8           H2'        C   8  -1.787   7.836  12.612
   82   2HO*    C   8          2HO'        C   8  -4.285   8.130  11.792
   83    H1*    C   8           H1'        C   8  -3.453   9.875  11.631
   84   1H4     C   8          H41         C   8   2.505  11.557  10.075
   85   2H4     C   8          H42         C   8   2.795  12.166  11.690
   86    H5     C   8           H5         C   8   1.238  11.738  13.549
   87    H6     C   8           H6         C   8  -0.958  10.868  14.137
   88   1H5*    G   9          H5'         G   9  -4.014   5.685  12.811
   89   2H5*    G   9          H5''        G   9  -3.940   4.088  13.584
   90    H4*    G   9           H4'        G   9  -3.661   3.708  11.252
   91    H3*    G   9           H3'        G   9  -0.964   3.639  12.699
   92    H2*    G   9           H2'        G   9   0.056   3.155  10.565
   93   2HO*    G   9          2HO'        G   9  -1.927   3.025   8.845
   94    H1*    G   9           H1'        G   9  -1.456   4.931   9.066
   95    H8     G   9           H8         G   9  -0.304   6.079  12.590
   96    H1     G   9           H1         G   9   3.679   7.542   7.772
   97   1H2     G   9          H21         G   9   3.001   6.552   5.901
   98   2H2     G   9          H22         G   9   1.483   5.687   5.812
   99   1H5*    G  10          H5'         G  10  -0.947  -0.376  10.454
  100   2H5*    G  10          H5''        G  10   0.253  -1.265  11.414
  101    H4*    G  10           H4'        G  10   0.804  -0.631   8.937
  102    H3*    G  10           H3'        G  10   2.736  -0.171  11.272
  103    H2*    G  10           H2'        G  10   4.318   0.606   9.605
  104   2HO*    G  10          2HO'        G  10   3.516   0.449   7.304
  105    H1*    G  10           H1'        G  10   2.510   2.127   8.178
  106    H8     G  10           H8         G  10   1.765   2.326  11.914
  107    H1     G  10           H1         G  10   6.438   6.261   9.960
  108   1H2     G  10          H21         G  10   7.090   5.710   7.910
  109   2H2     G  10          H22         G  10   6.217   4.532   6.954
  110   1H5*    U  11          H5'         U  11   5.295  -3.067   8.588
  111   2H5*    U  11          H5''        U  11   6.350  -3.716   9.859
  112    H4*    U  11           H4'        U  11   7.393  -2.314   7.910
  113    H3*    U  11           H3'        U  11   8.075  -1.836  10.855
  114    H2*    U  11           H2'        U  11   9.693  -0.224   9.997
  115   2HO*    U  11          2HO'        U  11  10.212  -1.744   8.182
  116    H1*    U  11           H1'        U  11   7.997   0.887   8.116
  117    H3     U  11           H3         U  11   8.565   3.944  11.502
  118    H5     U  11           H5         U  11   5.548   1.325  12.865
  119    H6     U  11           H6         U  11   6.038  -0.106  10.963
  120   1H5*    C  12          H5'         C  12  11.545  -3.097   9.090
  121   2H5*    C  12          H5''        C  12  12.425  -4.493   9.745
  122    H4*    C  12           H4'        C  12  13.988  -2.718   9.762
  123    H3*    C  12           H3'        C  12  12.740  -3.044  12.536
  124    H2*    C  12           H2'        C  12  14.140  -1.226  13.280
  125   2HO*    C  12          2HO'        C  12  16.106  -1.420  12.470
  126    H1*    C  12           H1'        C  12  13.839   0.363  11.014
  127   1H4     C  12          H41         C  12   9.564   2.526  15.202
  128   2H4     C  12          H42         C  12   8.441   1.249  14.787
  129    H5     C  12           H5         C  12   8.973  -0.467  13.092
  130    H6     C  12           H6         C  12  10.739  -1.377  11.671
  131   1H5*    U  13          H5'         U  13  16.615  -3.184  14.389
  132   2H5*    U  13          H5''        U  13  16.185  -4.297  15.703
  133    H4*    U  13           H4'        U  13  16.564  -1.769  16.243
  134    H3*    U  13           H3'        U  13  14.154  -3.375  17.237
  135    H2*    U  13           H2'        U  13  13.502  -1.372  18.444
  136   2HO*    U  13          2HO'        U  13  15.043   0.496  18.144
  137    H1*    U  13           H1'        U  13  13.929   0.358  16.348
  138    H3     U  13           H3         U  13   9.386  -0.309  16.801
  139    H5     U  13           H5         U  13  10.755  -3.424  14.308
  140    H6     U  13           H6         U  13  13.028  -2.741  14.828
  141   1H5*    U  14          H5'         U  14  17.893  -2.719  20.960
  142   2H5*    U  14          H5''        U  14  16.928  -3.561  22.180
  143    H4*    U  14           H4'        U  14  17.828  -1.879  23.465
  144    H3*    U  14           H3'        U  14  15.141  -1.298  23.007
  145    H2*    U  14           H2'        U  14  15.451   0.426  21.350
  146   2HO*    U  14          2HO'        U  14  15.545   2.428  22.467
  147    H1*    U  14           H1'        U  14  17.982   1.419  22.705
  148    H3     U  14           H3         U  14  19.061   3.889  19.054
  149    H5     U  14           H5         U  14  17.008   0.590  17.393
  150    H6     U  14           H6         U  14  16.728  -0.269  19.636
  151   1H5*    C  15          H5'         C  15  14.332   2.625  24.296
  152   2H5*    C  15          H5''        C  15  13.389   2.158  25.724
  153    H4*    C  15           H4'        C  15  12.290   3.299  23.513
  154    H3*    C  15           H3'        C  15  11.067   2.309  25.773
  155    H2*    C  15           H2'        C  15  11.207  -0.045  25.029
  156   2HO*    C  15          2HO'        C  15   8.734   0.805  23.902
  157    H1*    C  15           H1'        C  15  10.139   0.893  22.330
  158   1H4     C  15          H41         C  15  11.394  -5.421  21.921
  159   2H4     C  15          H42         C  15  13.016  -5.003  21.417
  160    H5     C  15           H5         C  15  13.889  -2.701  21.601
  161    H6     C  15           H6         C  15  13.289  -0.386  22.010
  162   1H5*    G  16          H5'         G  16   9.789   6.734  22.697
  163   2H5*    G  16          H5''        G  16  10.308   6.112  21.116
  164    H4*    G  16           H4'        G  16  11.909   7.458  23.269
  165    H3*    G  16           H3'        G  16  12.002   7.438  20.198
  166    H2*    G  16           H2'        G  16  14.267   8.263  20.436
  167   2HO*    G  16          2HO'        G  16  14.899   8.519  22.843
  168    H1*    G  16           H1'        G  16  14.974   6.489  22.429
  169    H8     G  16           H8         G  16  16.109   6.871  19.645
  170    H1     G  16           H1         G  16  12.737   1.559  18.441
  171   1H2     G  16          H21         G  16  11.143   1.306  19.946
  172   2H2     G  16          H22         G  16  11.023   2.337  21.356
  173   1H5*    G  17          H5'         G  17  13.309  10.445  20.718
  174   2H5*    G  17          H5''        G  17  13.310  11.956  19.796
  175    H4*    G  17           H4'        G  17  15.063  10.631  18.891
  176    H3*    G  17           H3'        G  17  12.592  10.460  17.087
  177    H2*    G  17           H2'        G  17  13.974   9.147  15.585
  178   2HO*    G  17          2HO'        G  17  16.271   9.310  17.151
  179    H1*    G  17           H1'        G  17  15.127   7.578  17.544
  180    H8     G  17           H8         G  17  11.473   8.579  18.099
  181    H1     G  17           H1         G  17  12.241   3.086  14.895
  182   1H2     G  17          H21         G  17  14.371   2.794  14.386
  183   2H2     G  17          H22         G  17  15.620   3.880  14.954
  184   1H5*    A  18          H5'         A  18  15.824  11.154  14.233
  185   2H5*    A  18          H5''        A  18  15.065  12.215  13.031
  186    H4*    A  18           H4'        A  18  15.856   9.993  12.140
  187    H3*    A  18           H3'        A  18  12.866  10.652  11.936
  188    H2*    A  18           H2'        A  18  12.680   8.600  10.672
  189   2HO*    A  18          2HO'        A  18  14.924   7.533  10.312
  190    H1*    A  18           H1'        A  18  14.449   7.128  12.255
  191    H8     A  18           H8         A  18  12.052   9.315  14.292
  192   1H6     A  18          H61         A  18   8.138   4.526  14.014
  193   2H6     A  18          H62         A  18   8.377   6.146  14.627
  194    H2     A  18           H2         A  18  11.560   3.663  11.274
  195   1H5*    C  19          H5'         C  19  14.257   9.439   8.060
  196   2H5*    C  19          H5''        C  19  13.479  10.448   6.825
  197    H4*    C  19           H4'        C  19  13.110   8.011   6.472
  198    H3*    C  19           H3'        C  19  10.629   9.698   7.083
  199    H2*    C  19           H2'        C  19   9.365   7.666   6.700
  200   2HO*    C  19          2HO'        C  19  10.967   5.793   6.026
  201    H1*    C  19           H1'        C  19  11.125   5.964   8.015
  202   1H4     C  19          H41         C  19   6.556   7.426  12.225
  203   2H4     C  19          H42         C  19   7.349   8.935  12.621
  204    H5     C  19           H5         C  19   9.243   9.806  11.299
  205    H6     C  19           H6         C  19  10.817   9.286   9.507
  206   1H5*    C  20          H5'         C  20  10.236   8.828   2.458
  207   2H5*    C  20          H5''        C  20   9.653  10.375   1.810
  208    H4*    C  20           H4'        C  20   8.163   8.460   1.252
  209    H3*    C  20           H3'        C  20   7.058  10.711   2.997
  210    H2*    C  20           H2'        C  20   4.959   9.530   3.100
  211   2HO*    C  20          2HO'        C  20   5.600   7.400   1.494
  212    H1*    C  20           H1'        C  20   5.995   6.995   3.457
  213   1H4     C  20          H41         C  20   4.825   9.330   9.273
  214   2H4     C  20          H42         C  20   6.442   9.993   9.354
  215    H5     C  20           H5         C  20   8.044   9.769   7.495
  216    H6     C  20           H6         C  20   8.311   9.059   5.177
  217   1H5*    G  21          H5'         G  21   4.082  10.102   0.366
  218   2H5*    G  21          H5''        G  21   3.607  11.571  -0.510
  219    H4*    G  21           H4'        G  21   1.607  10.832   0.475
  220    H3*    G  21           H3'        G  21   2.857  12.917   2.337
  221    H2*    G  21           H2'        G  21   0.936  12.605   3.754
  222   2HO*    G  21          2HO'        G  21  -0.254  11.112   1.632
  223    H1*    G  21           H1'        G  21   0.700   9.841   3.387
  224    H8     G  21           H8         G  21   4.146  11.523   4.023
  225    H1     G  21           H1         G  21   1.096   9.388   9.254
  226   1H2     G  21          H21         G  21  -0.890   8.565   8.688
  227   2H2     G  21          H22         G  21  -1.520   8.713   7.063
  228   1H5*    G  22          H5'         G  22  -0.830  14.527   0.144
  229   2H5*    G  22          H5''        G  22  -0.618  16.191  -0.439
  230    H4*    G  22           H4'        G  22  -2.689  16.120   0.761
  231    H3*    G  22           H3'        G  22  -0.450  17.429   2.382
  232    H2*    G  22           H2'        G  22  -2.040  17.761   4.169
  233   2HO*    G  22          2HO'        G  22  -3.759  17.766   2.071
  234    H1*    G  22           H1'        G  22  -3.243  15.284   4.020
  235    H8     G  22           H8         G  22   0.462  14.856   3.314
  236    H1     G  22           H1         G  22  -0.940  15.379   9.559
  237   1H2     G  22          H21         G  22  -3.068  15.963   9.813
  238   2H2     G  22          H22         G  22  -4.115  16.270   8.446
  239   1H5*    C  23          H5'         C  23  -3.480  20.706   2.557
  240   2H5*    C  23          H5''        C  23  -2.470  22.155   2.731
  241    H4*    C  23           H4'        C  23  -3.985  21.420   4.723
  242    H3*    C  23           H3'        C  23  -1.023  22.142   5.039
  243    H2*    C  23           H2'        C  23  -1.322  21.776   7.407
  244   2HO*    C  23          2HO'        C  23  -3.548  22.890   7.102
  245    H1*    C  23           H1'        C  23  -3.001  19.559   7.174
  246   1H4     C  23          H41         C  23   2.793  17.182   8.313
  247   2H4     C  23          H42         C  23   3.245  17.364   6.632
  248    H5     C  23           H5         C  23   1.691  18.287   4.951
  249    H6     C  23           H6         C  23  -0.454  19.405   4.636
  250   1H5*    U  24          H5'         U  24  -3.016  25.495   7.221
  251   2H5*    U  24          H5''        U  24  -1.971  26.925   7.102
  252    H4*    U  24           H4'        U  24  -2.241  25.876   9.422
  253    H3*    U  24           H3'        U  24   0.518  26.348   8.185
  254    H2*    U  24           H2'        U  24   1.483  25.434  10.180
  255   2HO*    U  24          2HO'        U  24  -1.103  25.854  11.321
  256    H1*    U  24           H1'        U  24  -0.492  23.490  10.674
  257    H3     U  24           H3         U  24   3.564  21.431   9.951
  258    H5     U  24           H5         U  24   1.954  22.152   6.118
  259    H6     U  24           H6         U  24   0.219  23.483   7.179
  260   1H5*    U  25          H5'         U  25   0.082  28.537  12.347
  261   2H5*    U  25          H5''        U  25   1.233  29.886  12.247
  262    H4*    U  25           H4'        U  25   1.449  28.242  14.231
  263    H3*    U  25           H3'        U  25   3.802  29.046  12.452
  264    H2*    U  25           H2'        U  25   5.208  27.616  13.799
  265   2HO*    U  25          2HO'        U  25   2.968  27.410  15.565
  266    H1*    U  25           H1'        U  25   3.448  25.500  13.998
  267    H3     U  25           H3         U  25   6.756  24.189  11.104
  268    H5     U  25           H5         U  25   4.131  26.525   8.770
  269    H6     U  25           H6         U  25   2.965  27.125  10.816
  270   1H5*    C  26          H5'         C  26   5.155  29.752  16.250
  271   2H5*    C  26          H5''        C  26   5.979  31.306  16.485
  272    H4*    C  26           H4'        C  26   7.439  29.378  17.015
  273    H3*    C  26           H3'        C  26   8.237  31.111  14.625
  274    H2*    C  26           H2'        C  26  10.138  29.686  14.313
  275   2HO*    C  26          2HO'        C  26  10.261  28.038  16.307
  276    H1*    C  26           H1'        C  26   8.911  27.271  15.116
  277   1H4     C  26          H41         C  26   9.264  26.965   8.769
  278   2H4     C  26          H42         C  26   7.860  27.996   8.598
  279    H5     C  26           H5         C  26   6.662  28.916  10.550
  280    H6     C  26           H6         C  26   6.726  29.176  12.976
  281   1H5*    C  27          H5'         C  27  11.868  33.865  14.931
  282   2H5*    C  27          H5''        C  27  10.906  33.181  13.605
  283    H4*    C  27           H4'        C  27  13.638  32.262  14.560
  284    H3*    C  27           H3'        C  27  12.619  33.540  11.983
  285    H2*    C  27           H2'        C  27  14.346  32.343  10.815
  286   2HO*    C  27          2HO'        C  27  15.469  32.344  13.328
  287    H1*    C  27           H1'        C  27  13.901  29.944  12.102
  288   1H4     C  27          H41         C  27  10.264  30.189   6.813
  289   2H4     C  27          H42         C  27   8.864  30.371   7.844
  290    H5     C  27           H5         C  27   9.054  30.713  10.274
  291    H6     C  27           H6         C  27  10.618  30.931  12.135
  292    H3T    C  27           H3T        C  27  13.861  35.030  12.839
  293   1HN1  NCO  28          1HN1      NCO  28   6.402  16.334   6.446
  294   2HN1  NCO  28          2HN1      NCO  28   7.879  16.246   7.123
  295   3HN1  NCO  28          3HN1      NCO  28   7.480  15.243   5.905
  296   1HN2  NCO  28          1HN2      NCO  28   6.468  12.381   9.647
  297   2HN2  NCO  28          2HN2      NCO  28   5.421  13.490  10.218
  298   3HN2  NCO  28          3HN2      NCO  28   4.982  12.511   8.997
  299   1HN3  NCO  28          1HN3      NCO  28   4.405  13.733   6.671
  300   2HN3  NCO  28          2HN3      NCO  28   5.715  13.728   5.706
  301   3HN3  NCO  28          3HN3      NCO  28   5.429  12.471   6.698
  302   1HN4  NCO  28          1HN4      NCO  28   8.677  13.634   7.093
  303   2HN4  NCO  28          2HN4      NCO  28   8.450  12.876   8.514
  304   3HN4  NCO  28          3HN4      NCO  28   7.697  12.339   7.177
  305   1HN5  NCO  28          1HN5      NCO  28   8.484  15.018   9.429
  306   2HN5  NCO  28          2HN5      NCO  28   7.440  16.264   9.433
  307   3HN5  NCO  28          3HN5      NCO  28   7.188  14.988  10.412
  308   1HN6  NCO  28          1HN6      NCO  28   5.181  16.395   8.947
  309   2HN6  NCO  28          2HN6      NCO  28   4.426  15.860   7.610
  310   3HN6  NCO  28          3HN6      NCO  28   4.204  15.098   9.031