File size: 1,596 Bytes
80a72c3 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 | #include "stride.h"
/*************************************************************************
** **
** Get PDB secondary structure assignment for every residue **
** **
*************************************************************************/
void GetPdbAsn(CHAIN **Chain, int NChain)
{
register int i, j, k;
int Cn, Beg, End;
char SecondStr;
CHAIN *c;
for( Cn=0; Cn<NChain; Cn++ ) {
c = Chain[Cn];
for( i=0; i<c->NHelix; i++ ) {
switch( c->Helix[i]->Class ) {
case 1: SecondStr = 'H';
break;
case 3: SecondStr = 'I';
break;
case 5: SecondStr = 'G';
break;
}
if( PdbN2SeqN(c,c->Helix[i]->PDB_ResNumb1,&Beg) &&
PdbN2SeqN(c,c->Helix[i]->PDB_ResNumb2,&End) )
for( j=Beg; j<=End; j++ )
if( c->Rsd[j]->Prop->PdbAsn != 'H' )
c->Rsd[j]->Prop->PdbAsn = SecondStr;
}
for( i=0; i<c->NSheet; i++ )
for( j=0; j<c->Sheet[i]->NStrand; j++ ) {
if( PdbN2SeqN(c,c->Sheet[i]->PDB_ResNumb1[j],&Beg) &&
PdbN2SeqN(c,c->Sheet[i]->PDB_ResNumb2[j],&End) )
for( k=Beg; k<=End; k++ )
if( c->Rsd[k]->Prop->PdbAsn != 'H' )
c->Rsd[k]->Prop->PdbAsn = 'E';
}
for( i=0; i<c->NTurn; i++ ) {
if( PdbN2SeqN(c,c->Turn[i]->PDB_ResNumb1,&Beg) &&
PdbN2SeqN(c,c->Turn[i]->PDB_ResNumb2,&End) )
for( j=Beg; j<=End; j++ )
if( c->Rsd[j]->Prop->PdbAsn != 'H' && c->Rsd[j]->Prop->PdbAsn != 'E' )
c->Rsd[j]->Prop->PdbAsn = 'T';
}
}
}
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