59 lines
1.6 KiB
C
59 lines
1.6 KiB
C
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#include "stride.h"
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/*************************************************************************
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** **
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** Get PDB secondary structure assignment for every residue **
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** **
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*************************************************************************/
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void GetPdbAsn(CHAIN **Chain, int NChain)
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{
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register int i, j, k;
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int Cn, Beg, End;
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char SecondStr;
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CHAIN *c;
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for( Cn=0; Cn<NChain; Cn++ ) {
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c = Chain[Cn];
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for( i=0; i<c->NHelix; i++ ) {
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switch( c->Helix[i]->Class ) {
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case 1: SecondStr = 'H';
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break;
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case 3: SecondStr = 'I';
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break;
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case 5: SecondStr = 'G';
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break;
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}
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if( PdbN2SeqN(c,c->Helix[i]->PDB_ResNumb1,&Beg) &&
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PdbN2SeqN(c,c->Helix[i]->PDB_ResNumb2,&End) )
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for( j=Beg; j<=End; j++ )
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if( c->Rsd[j]->Prop->PdbAsn != 'H' )
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c->Rsd[j]->Prop->PdbAsn = SecondStr;
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}
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for( i=0; i<c->NSheet; i++ )
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for( j=0; j<c->Sheet[i]->NStrand; j++ ) {
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if( PdbN2SeqN(c,c->Sheet[i]->PDB_ResNumb1[j],&Beg) &&
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PdbN2SeqN(c,c->Sheet[i]->PDB_ResNumb2[j],&End) )
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for( k=Beg; k<=End; k++ )
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if( c->Rsd[k]->Prop->PdbAsn != 'H' )
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c->Rsd[k]->Prop->PdbAsn = 'E';
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}
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for( i=0; i<c->NTurn; i++ ) {
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if( PdbN2SeqN(c,c->Turn[i]->PDB_ResNumb1,&Beg) &&
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PdbN2SeqN(c,c->Turn[i]->PDB_ResNumb2,&End) )
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for( j=Beg; j<=End; j++ )
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if( c->Rsd[j]->Prop->PdbAsn != 'H' && c->Rsd[j]->Prop->PdbAsn != 'E' )
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c->Rsd[j]->Prop->PdbAsn = 'T';
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}
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}
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}
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