*HEADER    RNA                                     26-JUN-00   1F78              
*TITLE     SOLUTION STRUCTURE OF RNASE P RNA (M1 RNA) P4 STEM                    
*TITLE    2 OLIGORIBONUCLEOTIDE COMPLEXED WITH COBALT (III) HEXAMINE,            
*TITLE    3 NMR, MINIMIZED AVERAGE STRUCTURE                                     
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: RNASE P RNA RIBOZYME, P4 DOMAIN;                           
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: P4 STEM;                                                   
*COMPND   5 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: ENZYMATICALLY SYNTHESIZED FROM DNA                    
*SOURCE   4 OLOGONUCLEOTIDE TEMPLATE BY T7 RNA POLYMERASE                        
*KEYWDS    RIBONUCLEASE P, RIBOZYME, TRANSFER RNA PROCESSING, P4 STEM,           
*KEYWDS   2 METAL BINDING SITE, METAL COMPLEX, COBALT (III) HEXAMMINE            
*KEYWDS   3 COMPLEX                                                              
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    M.SCHMITZ, I.TINOCO JR.                                               
*REVDAT   1   09-OCT-00 1F78    0                                                

 { Combined x-plor distance and dihedral constraint file for P4wt }

{DISTANCE CONSTRAINTS FOR P4WT}

{Last modified Oct 7 1998: fixed AU, NOEs up to 2' + some 3'}
{Last modified Nov 30 1998: removed bogus tetraloop constraint}
{Last modified May 7 1999: added another 5-7 constraint (H2'-H6)}
{Last modified June 28 1999: added 3' and 4' constraints}
{Last modified July 3 1999: fixed 7-8 constraints (was: 6-7) }
{Last modified June 23 2000: commented 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 6: unpaired}

 {base pairing between 7 and 22 CG pair} { relax }
assign (residue 7 and name h41)(residue 22 and name o6) 1.7 .2 .2
assign (residue 7 and name n3)(residue 22 and name h21) 3.0 .2 .2
assign (residue 7 and name o2)(residue 22 and name h21) 2.0 .2 .2
assign (residue 7 and name n3)(residue 22 and name h1) 1.9 .2 .2

 {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
{assign (residue 13 and name h3)(residue 16 and name 06) 4.0 .2 .2}

 {end of basepairing constraints; 48 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) 2.5 0.0 2.5
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) 2.5 0.0 2.5 { overlap }
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) 2.5 0.0 2.5
assign (residue 3 and name h4')(residue 4 and name h8) 3.0 0.0 4.0 { overlap }
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 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) 3.0 0.0 4.0
assign (residue 4 and name h2)(residue 5 and name h1') 2.5 0.0 2.5

 {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'') 1.8 0.0 1.4
assign (residue 5 and name h8)(residue 5 and name h3') 2.5 0.0 2.5

 {constraints for residue 5 to 6 from expt - ??}
assign (residue 5 and name h1')(residue 6 and name h3') 2.0 0.0 3.0
assign (residue 5 and name h2'')(residue 6 and name h5) 3.0 0.0 4.0
{assign (residue 5 and name h2'')(residue 6 and name h6) 3.0 0.0 4.0}

 {constraints for residue 5 to 7 from expt}
assign (residue 5 and name h1')(residue 7 and name h6) 3.0 0.0 4.0 { overlap }
assign (residue 5 and name h1')(residue 7 and name h5) 2.5 0.0 2.5
assign (residue 5 and name h2'')(residue 7 and name h6) 2.5 0.0 2.5
assign (residue 5 and name h2'')(residue 7 and name h5) 2.0 0.0 2.0
assign (residue 5 and name h8)(residue 7 and name h5) 3.0 0.0 4.0

 {constraints for residue 6 from expt}
assign (residue 6 and name h6)(residue 6 and name h1') 2.0 0.0 2.0
assign (residue 6 and name h6)(residue 6 and name h2'') 1.8 0.0 1.4
assign (residue 6 and name h3')(residue 6 and name h6) 2.0 0.0 2.0

 {constraints for residue 6 to 7 from expt}
assign (residue 6 and name h1')(residue 7 and name h5) 2.5 0.0 2.5
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 h5) 2.5 0.0 2.5
assign (residue 6 and name h2'')(residue 7 and name h6) 2.5 0.0 2.5
assign (residue 6 and name h3')(residue 7 and name h6) 3.0 0.0 4.0

 {constraints for residue 7 from expt}
assign (residue 7 and name h6)(residue 7 and name h1') 2.0 0.0 2.0
assign (residue 7 and name h6)(residue 7 and name h2'') 2.5 0.0 2.5
assign (residue 7 and name h5)(residue 7 and name h1') 3.0 0.0 4.0

 {constraints for residue 7 to 8 from expt}
assign (residue 7 and name h1')(residue 8 and name h6) 2.5 0.0 2.5
assign (residue 7 and name h2'')(residue 8 and name h6) 1.8 0.0 1.4
assign (residue 7 and name h3')(residue 8 and name h6) 2.5 0.0 2.5
assign (residue 7 and name h6)(residue 8 and name h6) 3.0 0.0 4.0
assign (residue 7 and name h6)(residue 8 and name h5) 2.5 0.0 2.5
assign (residue 7 and name h5)(residue 8 and name h5) 3.0 0.0 4.0

 {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'') 2.5 0.0 2.5
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
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 { overlap? }
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) 2.5 0.0 2.5 { overlap! }
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) 2.0 0.0 2.0
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 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) 2.0 0.0 2.0
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 2.0
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) 2.5 0.0 2.5

 {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 15 and name h5) 2.5 0.0 2.5
assign (residue 13 and name h2'')(residue 15 and name h5) 2.0 0.0 2.0
assign (residue 13 and name h2'')(residue 15 and name h6) 3.0 0.0 4.0
assign (residue 13 and name h3')(residue 15 and name h5) 3.0 0.0 4.0
assign (residue 13 and name h6)(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 h3')(residue 15 and name h5) 2.0 0.0 2.0
assign (residue 14 and name h3')(residue 15 and name h6) 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 h4')(residue 15 and name h6) 2.0 0.0 2.0
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
assign (residue 14 and name h6)(residue 15 and name h6) 2.0 0.0 2.0

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

 {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 h1')(residue 17 and name h1') 2.5 0.0 2.5
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 h1') 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) 2.0 0.0 2.0
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

 {constraints for residue 18 to 12 from expt}
assign (residue 18 and name h2)(residue 12 and name h1') 2.5 0.0 2.5

 {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) 3.0 0.0 4.0
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) 2.5 0.0 2.5
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) 2.5 0.0 2.5
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

 {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) 2.0 0.0 2.0
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) 2.0 0.0 2.0
assign (residue 22 and name h4')(residue 23 and name h6) 2.5 0.0 2.5 { overlap }
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 { overlap }
assign (residue 23 and name h4')(residue 24 and name h6) 3.0 0.0 4.0
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) 2.5 0.0 2.5 { overlap }
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) 2.0 0.0 2.0 { > H2'' }
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 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; 69 intra, 192 inter, 261 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 7.0
assign (residue 28 and name CO) (residue 21 and name h1) 4.3 0.0 5.0
assign (residue 28 and name CO) (residue 22 and name h1) 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 4 and name h2) 4.3 0.0 5.0
assign (residue 28 and name CO) (residue 5 and name h8) 4.3 0.0 5.0
assign (residue 28 and name CO) (residue 10 and name h8) 4.3 0.0 7.0
assign (residue 28 and name CO) (residue 20 and name h6) 4.3 0.0 5.0
assign (residue 28 and name CO) (residue 21 and name h8) 4.3 0.0 5.0
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; 321 total}

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

{TORSION ANGLE CONSTRAINTS FOR P4WT}

{Last modified Oct. 4 1998: all angles}
{Last modified May. 9 1999: fixed UUCG torsions}
{Last modified May. 19 1999: added U6,C7 beta constraints}
{Last modified Jul. 13 1999: fixed 2'-endo sugars}
{Last modified Jul. 23 2000: commented 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 7 and name h42)(residue 7 and name n4)
    (residue 7 and name c4)(residue 7 and name c5) 10 0 5 2
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


 { 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 7 and name c4')(residue 7 and name o4')
    (residue 7 and name c1')(residue 7 and name c2') 2 0 5 2
assign (residue 7 and name o4')(residue 7 and name c1')
    (residue 7 and name c2')(residue 7 and name c3') 2 -22 5 2
assign (residue 7 and name c1')(residue 7 and name c2')
    (residue 7 and name c3')(residue 7 and name c4') 2 36 5 2 
assign (residue 7 and name c2')(residue 7 and name c3')
    (residue 7 and name c4')(residue 7 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 5 and name c4')(residue 5 and name o4')
    (residue 5 and name c1')(residue 5 and name c2') 2 -20 20 2
assign (residue 5 and name o4')(residue 5 and name c1')
    (residue 5 and name c2')(residue 5 and name c3') 2 15 25 2
assign (residue 5 and name c1')(residue 5 and name c2')
    (residue 5 and name c3')(residue 5 and name c4') 2 0 35 2 
assign (residue 5 and name c2')(residue 5 and name c3')
    (residue 5 and name c4')(residue 5 and name o4') 2 0 40 2

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

 {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


 { 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 7 and name o4')(residue 7 and name c1')
    (residue 7 and name n1)(residue 7 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


 { 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

 { G5: perhaps not 100% A-form, not constrained to be safe }

 { U6,C7: 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 0 110 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') 2 180 30 2
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

{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

 { G5-C7: around bulge loop, not constrained }

assign (residue 8 and name o5')(residue 8 and name c5')
    (residue 8 and name c4')(residue 8 and name c3') 2 55 30 2
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

{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

 { G5-C7: around bulge loop, not constrained }

assign (residue 8 and name c4')(residue 8 and name c3')
    (residue 8 and name o3')(residue 9 and name p) 2 -155 30 2
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

{backbone torsion angle alpha}
{used in 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

 { G5-C7: around bulge loop, not constrained }

assign (residue 7 and name o3')(residue 8 and name p)
    (residue 8 and name o5')(residue 8 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 paper Cheong }
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
assign (residue 21 and name o3')(residue 22 and name p)
    (residue 22 and name o5')(residue 22 and name c5') 2 -70 30 2

 { G22-C23: continuous strand of bulge, not constrained }

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

{backbone torsion angle zeta}
{used in 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

 { U6-C7: around bulge, not constrained }

assign (residue 7 and name c3')(residue 7 and name o3')
    (residue 8 and name p)(residue 8 and name o5') 2 -70 30 2
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 paper Cheong }
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 this either; funny shift and strong 3JP/H5'/H5''}
{assign (residue 16 and name c3')(residue 16 and name o3')
    (residue 17 and name p)(residue 17 and name o5') 2 -70 30 2}

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
assign (residue 21 and name c3')(residue 21 and name o3')
    (residue 22 and name p)(residue 22 and name o5') 2 -70 30 2

 { G22-C23: continuous strand of bulge, not constrained }

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


  Entry H atom name         Submitted Coord H atom name
    1   1H5*    G   1          H5'         G   1  32.668  -6.870  -2.859
    2   2H5*    G   1          H5''        G   1  32.227  -7.462  -4.474
    3    H4*    G   1           H4'        G   1  30.640  -8.188  -2.696
    4    H3*    G   1           H3'        G   1  29.604  -6.413  -4.953
    5    H2*    G   1           H2'        G   1  27.484  -6.326  -3.911
    6   2HO*    G   1          2HO'        G   1  28.160  -8.461  -2.172
    7    H1*    G   1           H1'        G   1  28.315  -6.521  -1.221
    8    H8     G   1           H8         G   1  28.545  -4.256  -4.360
    9    H1     G   1           H1         G   1  26.985  -1.283   1.113
   10   1H2     G   1          H21         G   1  27.249  -2.674   2.827
   11   2H2     G   1          H22         G   1  27.576  -4.375   2.590
   12    H5T    G   1           H5T        G   1  31.891  -5.493  -5.116
   13   1H5*    G   2          H5'         G   2  27.862 -11.128  -4.263
   14   2H5*    G   2          H5''        G   2  26.478 -11.286  -5.366
   15    H4*    G   2           H4'        G   2  26.197 -11.874  -2.816
   16    H3*    G   2           H3'        G   2  24.230 -10.285  -4.525
   17    H2*    G   2           H2'        G   2  22.872  -9.903  -2.574
   18   2HO*    G   2          2HO'        G   2  24.510 -11.573  -0.986
   19    H1*    G   2           H1'        G   2  24.912  -9.371  -0.794
   20    H8     G   2           H8         G   2  25.880  -7.920  -4.151
   21    H1     G   2           H1         G   2  21.745  -4.269  -0.866
   22   1H2     G   2          H21         G   2  20.946  -5.399   0.868
   23   2H2     G   2          H22         G   2  21.508  -7.007   1.265
   24   1H5*    A   3          H5'         A   3  21.792 -12.201  -1.853
   25   2H5*    A   3          H5''        A   3  20.701 -13.258  -2.772
   26    H4*    A   3           H4'        A   3  19.368 -11.890  -1.303
   27    H3*    A   3           H3'        A   3  19.219 -10.971  -4.221
   28    H2*    A   3           H2'        A   3  17.651  -9.289  -3.495
   29   2HO*    A   3          2HO'        A   3  17.127  -9.535  -1.038
   30    H1*    A   3           H1'        A   3  18.950  -8.636  -1.118
   31    H8     A   3           H8         A   3  21.273  -9.194  -4.136
   32   1H6     A   3          H61         A   3  20.480  -3.152  -5.268
   33   2H6     A   3          H62         A   3  21.418  -4.574  -5.667
   34    H2     A   3           H2         A   3  17.741  -4.299  -1.933
   35   1H5*    A   4          H5'         A   4  15.465 -11.273  -2.280
   36   2H5*    A   4          H5''        A   4  14.119 -11.743  -3.338
   37    H4*    A   4           H4'        A   4  13.896  -9.518  -2.085
   38    H3*    A   4           H3'        A   4  13.590  -9.659  -5.131
   39    H2*    A   4           H2'        A   4  13.137  -7.299  -5.090
   40   2HO*    A   4          2HO'        A   4  12.472  -7.897  -2.417
   41    H1*    A   4           H1'        A   4  14.938  -6.645  -3.027
   42    H8     A   4           H8         A   4  16.611  -8.924  -5.550
   43   1H6     A   4          H61         A   4  17.663  -3.814  -8.910
   44   2H6     A   4          H62         A   4  18.086  -5.498  -8.695
   45    H2     A   4           H2         A   4  14.904  -2.733  -5.572
   46   1H5*    G   5          H5'         G   5   9.744  -7.401  -3.675
   47   2H5*    G   5          H5''        G   5   8.639  -7.890  -4.973
   48    H4*    G   5           H4'        G   5   9.452  -5.313  -4.553
   49    H3*    G   5           H3'        G   5   8.122  -6.617  -6.809
   50    H2*    G   5           H2'        G   5   9.947  -6.260  -8.323
   51   2HO*    G   5          2HO'        G   5   9.869  -3.674  -8.585
   52    H1*    G   5           H1'        G   5  10.834  -3.892  -6.613
   53    H8     G   5           H8         G   5  12.794  -7.112  -7.394
   54    H1     G   5           H1         G   5  14.711  -1.939 -10.678
   55   1H2     G   5          H21         G   5  13.277  -0.272 -10.372
   56   2H2     G   5          H22         G   5  11.923  -0.404  -9.273
   57   1H5*    U   6          H5'         U   6   4.790  -2.815  -5.491
   58   2H5*    U   6          H5''        U   6   3.727  -3.618  -6.666
   59    H4*    U   6           H4'        U   6   4.564  -2.091  -8.142
   60    H3*    U   6           H3'        U   6   6.816  -4.117  -7.945
   61    H2*    U   6           H2'        U   6   8.406  -2.518  -8.598
   62   2HO*    U   6          2HO'        U   6   6.993  -0.933 -10.258
   63    H1*    U   6           H1'        U   6   6.531  -0.206  -8.545
   64    H3     U   6           H3         U   6  10.580   1.778  -7.746
   65    H5     U   6           H5         U   6   9.951  -0.723  -4.408
   66    H6     U   6           H6         U   6   7.997  -1.620  -5.543
   67   1H5*    C   7          H5'         C   7   4.234  -2.875 -10.955
   68   2H5*    C   7          H5''        C   7   2.709  -3.469 -11.642
   69    H4*    C   7           H4'        C   7   3.702  -3.156 -13.665
   70    H3*    C   7           H3'        C   7   5.282  -5.603 -12.717
   71    H2*    C   7           H2'        C   7   6.677  -5.326 -14.648
   72   2HO*    C   7          2HO'        C   7   5.977  -4.015 -16.403
   73    H1*    C   7           H1'        C   7   6.632  -2.503 -14.695
   74   1H4     C   7          H41         C   7  12.304  -4.301 -12.388
   75   2H4     C   7          H42         C   7  11.655  -4.305 -10.763
   76    H5     C   7           H5         C   7   9.243  -4.068 -10.311
   77    H6     C   7           H6         C   7   7.064  -3.645 -11.322
   78   1H5*    C   8          H5'         C   8   3.683  -5.716 -17.232
   79   2H5*    C   8          H5''        C   8   3.144  -7.404 -17.332
   80    H4*    C   8           H4'        C   8   4.387  -6.722 -19.350
   81    H3*    C   8           H3'        C   8   5.704  -8.836 -17.574
   82    H2*    C   8           H2'        C   8   7.523  -8.916 -19.160
   83   2HO*    C   8          2HO'        C   8   6.006  -7.209 -20.869
   84    H1*    C   8           H1'        C   8   7.721  -6.190 -19.582
   85   1H4     C   8          H41         C   8  11.873  -7.452 -14.903
   86   2H4     C   8          H42         C   8  10.590  -7.492 -13.714
   87    H5     C   8           H5         C   8   8.211  -7.388 -14.341
   88    H6     C   8           H6         C   8   6.658  -7.111 -16.203
   89   1H5*    G   9          H5'         G   9   5.866  -9.676 -21.654
   90   2H5*    G   9          H5''        G   9   5.518 -11.358 -22.100
   91    H4*    G   9           H4'        G   9   7.639 -10.560 -23.083
   92    H3*    G   9           H3'        G   9   7.870 -12.762 -20.967
   93    H2*    G   9           H2'        G   9  10.245 -12.757 -21.385
   94   2HO*    G   9          2HO'        G   9  10.383 -10.914 -23.381
   95    H1*    G   9           H1'        G   9  10.529  -9.998 -21.624
   96    H8     G   9           H8         G   9   8.173 -11.127 -18.802
   97    H1     G   9           H1         G   9  14.381 -10.858 -17.189
   98   1H2     G   9          H21         G   9  15.612 -10.428 -18.990
   99   2H2     G   9          H22         G   9  14.915 -10.379 -20.594
  100   1H5*    G  10          H5'         G  10  10.377 -13.241 -24.135
  101   2H5*    G  10          H5''        G  10  10.191 -14.801 -24.960
  102    H4*    G  10           H4'        G  10  12.544 -14.390 -24.651
  103    H3*    G  10           H3'        G  10  11.464 -16.478 -22.683
  104    H2*    G  10           H2'        G  10  13.748 -16.724 -21.914
  105   2HO*    G  10          2HO'        G  10  15.352 -15.323 -23.168
  106    H1*    G  10           H1'        G  10  14.336 -14.030 -21.854
  107    H8     G  10           H8         G  10  10.742 -14.954 -20.805
  108    H1     G  10           H1         G  10  15.063 -15.096 -16.062
  109   1H2     G  10          H21         G  10  17.113 -14.906 -16.901
  110   2H2     G  10          H22         G  10  17.386 -14.530 -18.588
  111   1H5*    U  11          H5'         U  11  14.958 -18.600 -24.956
  112   2H5*    U  11          H5''        U  11  14.255 -20.217 -25.161
  113    H4*    U  11           H4'        U  11  16.520 -20.215 -24.091
  114    H3*    U  11           H3'        U  11  14.164 -21.323 -22.470
  115    H2*    U  11           H2'        U  11  15.779 -21.884 -20.776
  116   2HO*    U  11          2HO'        U  11  17.793 -21.129 -22.646
  117    H1*    U  11           H1'        U  11  17.212 -19.528 -20.904
  118    H3     U  11           H3         U  11  14.951 -19.045 -16.975
  119    H5     U  11           H5         U  11  12.059 -18.270 -19.950
  120    H6     U  11           H6         U  11  13.673 -19.003 -21.611
  121   1H5*    C  12          H5'         C  12  17.570 -23.463 -21.088
  122   2H5*    C  12          H5''        C  12  17.338 -25.017 -21.908
  123    H4*    C  12           H4'        C  12  17.864 -25.606 -19.692
  124    H3*    C  12           H3'        C  12  14.806 -25.552 -19.901
  125    H2*    C  12           H2'        C  12  14.838 -26.385 -17.607
  126   2HO*    C  12          2HO'        C  12  17.334 -27.229 -18.431
  127    H1*    C  12           H1'        C  12  16.908 -24.726 -16.773
  128   1H4     C  12          H41         C  12  11.342 -22.091 -15.054
  129   2H4     C  12          H42         C  12  11.418 -21.055 -16.462
  130    H5     C  12           H5         C  12  13.259 -21.199 -18.089
  131    H6     C  12           H6         C  12  15.241 -22.451 -18.735
  132   1H5*    U  13          H5'         U  13  14.742 -28.727 -17.663
  133   2H5*    U  13          H5''        U  13  13.507 -29.778 -18.380
  134    H4*    U  13           H4'        U  13  12.912 -28.781 -16.129
  135    H3*    U  13           H3'        U  13  11.103 -28.210 -18.538
  136    H2*    U  13           H2'        U  13   9.641 -27.079 -16.997
  137   2HO*    U  13          2HO'        U  13  10.252 -27.294 -14.644
  138    H1*    U  13           H1'        U  13  11.688 -25.935 -15.426
  139    H3     U  13           H3         U  13   8.866 -22.997 -17.859
  140    H5     U  13           H5         U  13  12.503 -23.426 -19.955
  141    H6     U  13           H6         U  13  13.082 -25.224 -18.430
  142   1H5*    U  14          H5'         U  14   7.872 -29.299 -14.829
  143   2H5*    U  14          H5''        U  14   9.561 -29.771 -15.080
  144    H4*    U  14           H4'        U  14   7.262 -31.690 -15.247
  145    H3*    U  14           H3'        U  14   8.027 -30.687 -12.772
  146    H2*    U  14           H2'        U  14  10.301 -31.510 -12.837
  147   2HO*    U  14          2HO'        U  14   8.745 -32.715 -11.272
  148    H1*    U  14           H1'        U  14   9.319 -34.050 -14.189
  149    H3     U  14           H3         U  14  13.647 -35.406 -14.269
  150    H5     U  14           H5         U  14  13.885 -31.387 -15.530
  151    H6     U  14           H6         U  14  11.490 -31.199 -15.142
  152   1H5*    C  15          H5'         C  15   6.113 -31.274  -9.163
  153   2H5*    C  15          H5''        C  15   4.986 -30.350 -10.176
  154    H4*    C  15           H4'        C  15   6.407 -29.069  -8.425
  155    H3*    C  15           H3'        C  15   5.307 -28.044 -10.738
  156    H2*    C  15           H2'        C  15   7.263 -28.675 -12.094
  157   2HO*    C  15          2HO'        C  15   6.654 -26.310 -12.060
  158    H1*    C  15           H1'        C  15   8.847 -27.418  -9.794
  159   1H4     C  15          H41         C  15  14.242 -29.996 -11.886
  160   2H4     C  15          H42         C  15  13.684 -29.784 -13.531
  161    H5     C  15           H5         C  15  11.410 -29.051 -14.055
  162    H6     C  15           H6         C  15   9.218 -28.527 -13.135
  163   1H5*    G  16          H5'         G  16   6.146 -23.075  -8.467
  164   2H5*    G  16          H5''        G  16   7.471 -22.657  -9.577
  165    H4*    G  16           H4'        G  16   7.466 -24.453  -7.188
  166    H3*    G  16           H3'        G  16   9.616 -22.785  -8.615
  167    H2*    G  16           H2'        G  16  11.196 -24.084  -7.302
  168   2HO*    G  16          2HO'        G  16   8.865 -24.629  -5.827
  169    H1*    G  16           H1'        G  16   9.977 -26.500  -7.830
  170    H8     G  16           H8         G  16  12.755 -25.713  -8.535
  171    H1     G  16           H1         G  16  10.192 -24.544 -14.295
  172   1H2     G  16          H21         G  16   8.000 -24.263 -14.115
  173   2H2     G  16          H22         G  16   7.152 -24.590 -12.618
  174   1H5*    G  17          H5'         G  17  10.465 -22.392  -5.120
  175   2H5*    G  17          H5''        G  17  11.259 -21.080  -4.232
  176    H4*    G  17           H4'        G  17  13.001 -22.509  -4.979
  177    H3*    G  17           H3'        G  17  12.795 -20.105  -6.872
  178    H2*    G  17           H2'        G  17  14.768 -21.019  -7.964
  179   2HO*    G  17          2HO'        G  17  14.846 -22.998  -5.906
  180    H1*    G  17           H1'        G  17  13.857 -23.623  -8.022
  181    H8     G  17           H8         G  17  11.199 -20.871  -8.402
  182    H1     G  17           H1         G  17  13.779 -22.833 -13.918
  183   1H2     G  17          H21         G  17  15.378 -24.311 -13.545
  184   2H2     G  17          H22         G  17  15.961 -24.644 -11.926
  185   1H5*    A  18          H5'         A  18  16.891 -20.947  -6.296
  186   2H5*    A  18          H5''        A  18  17.726 -19.388  -6.175
  187    H4*    A  18           H4'        A  18  18.508 -20.876  -8.050
  188    H3*    A  18           H3'        A  18  17.356 -18.134  -8.804
  189    H2*    A  18           H2'        A  18  18.051 -18.674 -11.054
  190   2HO*    A  18          2HO'        A  18  19.317 -20.857 -11.114
  191    H1*    A  18           H1'        A  18  17.386 -21.404 -10.907
  192    H8     A  18           H8         A  18  14.562 -19.283  -9.524
  193   1H6     A  18          H61         A  18  12.771 -18.486 -15.411
  194   2H6     A  18          H62         A  18  12.282 -18.356 -13.736
  195    H2     A  18           H2         A  18  16.759 -20.501 -15.441
  196   1H5*    C  19          H5'         C  19  20.664 -18.643 -10.880
  197   2H5*    C  19          H5''        C  19  21.896 -17.400 -10.586
  198    H4*    C  19           H4'        C  19  21.741 -17.517 -12.931
  199    H3*    C  19           H3'        C  19  19.939 -15.231 -11.969
  200    H2*    C  19           H2'        C  19  19.443 -14.817 -14.288
  201   2HO*    C  19          2HO'        C  19  21.472 -16.665 -15.038
  202    H1*    C  19           H1'        C  19  19.382 -17.515 -15.085
  203   1H4     C  19          H41         C  19  13.254 -15.884 -14.380
  204   2H4     C  19          H42         C  19  13.398 -15.882 -12.636
  205    H5     C  19           H5         C  19  15.582 -16.054 -11.504
  206    H6     C  19           H6         C  19  17.958 -16.496 -11.833
  207   1H5*    C  20          H5'         C  20  21.935 -14.121 -15.304
  208   2H5*    C  20          H5''        C  20  23.107 -12.833 -14.957
  209    H4*    C  20           H4'        C  20  22.153 -12.083 -16.944
  210    H3*    C  20           H3'        C  20  20.441 -10.896 -14.695
  211    H2*    C  20           H2'        C  20  19.108  -9.872 -16.417
  212   2HO*    C  20          2HO'        C  20  20.491 -10.569 -18.640
  213    H1*    C  20           H1'        C  20  19.242 -12.012 -18.242
  214   1H4     C  20          H41         C  20  13.525 -12.597 -15.470
  215   2H4     C  20          H42         C  20  14.244 -13.096 -13.955
  216    H5     C  20           H5         C  20  16.673 -12.981 -13.558
  217    H6     C  20           H6         C  20  18.839 -12.589 -14.608
  218   1H5*    G  21          H5'         G  21  21.690  -8.278 -17.854
  219   2H5*    G  21          H5''        G  21  22.098  -6.635 -17.323
  220    H4*    G  21           H4'        G  21  20.565  -6.605 -19.245
  221    H3*    G  21           H3'        G  21  19.346  -5.615 -16.621
  222    H2*    G  21           H2'        G  21  17.384  -5.086 -17.943
  223   2HO*    G  21          2HO'        G  21  18.151  -4.128 -19.739
  224    H1*    G  21           H1'        G  21  17.455  -7.369 -19.526
  225    H8     G  21           H8         G  21  18.201  -7.822 -15.765
  226    H1     G  21           H1         G  21  11.998  -8.206 -17.374
  227   1H2     G  21          H21         G  21  11.733  -7.656 -19.509
  228   2H2     G  21          H22         G  21  13.084  -7.211 -20.528
  229   1H5*    G  22          H5'         G  22  19.801  -2.188 -19.365
  230   2H5*    G  22          H5''        G  22  20.392  -0.710 -18.579
  231    H4*    G  22           H4'        G  22  18.294  -0.247 -19.715
  232    H3*    G  22           H3'        G  22  18.113  -0.284 -16.665
  233    H2*    G  22           H2'        G  22  15.768   0.273 -16.889
  234   2HO*    G  22          2HO'        G  22  15.154   0.542 -19.331
  235    H1*    G  22           H1'        G  22  15.210  -1.473 -18.950
  236    H8     G  22           H8         G  22  17.726  -3.185 -16.699
  237    H1     G  22           H1         G  22  11.727  -3.282 -14.396
  238   1H2     G  22          H21         G  22  10.417  -1.988 -15.647
  239   2H2     G  22          H22         G  22  11.064  -0.976 -16.917
  240   1H5*    C  23          H5'         C  23  16.957   3.858 -16.834
  241   2H5*    C  23          H5''        C  23  17.917   4.605 -15.541
  242    H4*    C  23           H4'        C  23  15.473   4.579 -15.060
  243    H3*    C  23           H3'        C  23  17.299   2.960 -13.209
  244    H2*    C  23           H2'        C  23  15.322   2.458 -11.904
  245   2HO*    C  23          2HO'        C  23  13.993   4.107 -11.745
  246    H1*    C  23           H1'        C  23  13.659   1.953 -14.056
  247   1H4     C  23          H41         C  23  16.109  -3.646 -12.199
  248   2H4     C  23          H42         C  23  17.399  -3.479 -13.369
  249    H5     C  23           H5         C  23  17.828  -1.357 -14.553
  250    H6     C  23           H6         C  23  16.963   0.884 -14.986
  251   1H5*    U  24          H5'         U  24  15.705   6.012 -10.258
  252   2H5*    U  24          H5''        U  24  17.037   6.190  -9.098
  253    H4*    U  24           H4'        U  24  14.792   5.181  -8.272
  254    H3*    U  24           H3'        U  24  17.501   3.859  -7.727
  255    H2*    U  24           H2'        U  24  16.301   2.187  -6.487
  256   2HO*    U  24          2HO'        U  24  14.283   4.188  -6.445
  257    H1*    U  24           H1'        U  24  14.028   2.114  -8.154
  258    H3     U  24           H3         U  24  16.075  -2.009  -8.124
  259    H5     U  24           H5         U  24  18.153   0.273 -11.003
  260    H6     U  24           H6         U  24  16.923   2.226 -10.233
  261   1H5*    U  25          H5'         U  25  15.008   4.793  -4.170
  262   2H5*    U  25          H5''        U  25  15.953   5.043  -2.687
  263    H4*    U  25           H4'        U  25  14.104   3.283  -2.585
  264    H3*    U  25           H3'        U  25  16.994   2.598  -1.847
  265    H2*    U  25           H2'        U  25  16.227   0.368  -1.324
  266   2HO*    U  25          2HO'        U  25  13.669   0.301  -1.713
  267    H1*    U  25           H1'        U  25  14.533   0.087  -3.501
  268    H3     U  25           H3         U  25  18.139  -2.643  -4.274
  269    H5     U  25           H5         U  25  19.454   1.221  -5.345
  270    H6     U  25           H6         U  25  17.383   2.100  -4.423
  271   1H5*    C  26          H5'         C  26  15.191   0.601   0.855
  272   2H5*    C  26          H5''        C  26  15.234   1.448   2.415
  273    H4*    C  26           H4'        C  26  15.795  -0.706   3.071
  274    H3*    C  26           H3'        C  26  18.456   0.632   2.345
  275    H2*    C  26           H2'        C  26  19.521  -1.460   2.921
  276   2HO*    C  26          2HO'        C  26  17.908  -3.147   3.785
  277    H1*    C  26           H1'        C  26  17.628  -3.111   1.726
  278   1H4     C  26          H41         C  26  22.246  -2.318  -2.610
  279   2H4     C  26          H42         C  26  21.603  -0.759  -3.073
  280    H5     C  26           H5         C  26  19.761   0.322  -1.847
  281    H6     C  26           H6         C  26  18.151   0.047  -0.034
  282   1H5*    C  27          H5'         C  27  19.898  -0.279   7.015
  283   2H5*    C  27          H5''        C  27  21.013   1.080   6.771
  284    H4*    C  27           H4'        C  27  21.742  -1.610   7.018
  285    H3*    C  27           H3'        C  27  23.254   0.697   5.695
  286    H2*    C  27           H2'        C  27  24.970  -0.902   5.205
  287   2HO*    C  27          2HO'        C  27  24.721  -1.873   7.396
  288    H1*    C  27           H1'        C  27  23.186  -2.968   4.544
  289   1H4     C  27          H41         C  27  25.382  -0.151  -0.785
  290   2H4     C  27          H42         C  27  23.798   0.560  -0.993
  291    H5     C  27           H5         C  27  22.101   0.533   0.795
  292    H6     C  27           H6         C  27  21.566  -0.339   3.010
  293    H3T    C  27           H3T        C  27  22.830   0.091   8.166
  294   1HN1  NCO  28          1HN1      NCO  28  14.927  -9.454 -12.676
  295   2HN1  NCO  28          2HN1      NCO  28  14.703 -11.061 -12.785
  296   3HN1  NCO  28          3HN1      NCO  28  15.621 -10.447 -11.592
  297   1HN2  NCO  28          1HN2      NCO  28  10.727  -9.851 -10.335
  298   2HN2  NCO  28          2HN2      NCO  28  11.428 -10.825  -9.240
  299   3HN2  NCO  28          3HN2      NCO  28  11.646  -9.215  -9.153
  300   1HN3  NCO  28          1HN3      NCO  28  11.685 -12.196 -11.161
  301   2HN3  NCO  28          2HN3      NCO  28  12.687 -12.162 -12.440
  302   3HN3  NCO  28          3HN3      NCO  28  13.225 -12.690 -10.998
  303   1HN4  NCO  28          1HN4      NCO  28  12.708  -9.084 -13.230
  304   2HN4  NCO  28          2HN4      NCO  28  11.540 -10.171 -12.913
  305   3HN4  NCO  28          3HN4      NCO  28  11.496  -8.700 -12.216
  306   1HN5  NCO  28          1HN5      NCO  28  13.088  -7.605 -10.895
  307   2HN5  NCO  28          2HN5      NCO  28  13.693  -8.143  -9.484
  308   3HN5  NCO  28          3HN5      NCO  28  14.644  -8.077 -10.802
  309   1HN6  NCO  28          1HN6      NCO  28  13.646 -11.193  -8.691
  310   2HN6  NCO  28          2HN6      NCO  28  14.829 -10.129  -9.030
  311   3HN6  NCO  28          3HN6      NCO  28  14.843 -11.606  -9.714