File size: 3,126 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 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 | #include "stride.h"
void Helix(CHAIN **Chain, int Cn, HBOND **HBond, COMMAND *Cmd, float **PhiPsiMap)
{
int BondNumb, i;
float *Prob, CONST;
RESIDUE **r;
CONST = 1+Cmd->C1_H;
Prob = (float *)ckalloc(MAX_RES*sizeof(float));
for( i=0; i<Chain[Cn]->NRes; i++ )
Prob[i] = 0.0;
for( i=0; i<Chain[Cn]->NRes-5; i++ ) {
r = &Chain[Cn]->Rsd[i];
if( r[0]->Prop->PhiZn != ERR && r[0]->Prop->PsiZn != ERR &&
r[1]->Prop->PhiZn != ERR && r[1]->Prop->PsiZn != ERR &&
r[2]->Prop->PhiZn != ERR && r[2]->Prop->PsiZn != ERR &&
r[3]->Prop->PhiZn != ERR && r[3]->Prop->PsiZn != ERR &&
r[4]->Prop->PhiZn != ERR && r[4]->Prop->PsiZn != ERR ) {
if( (BondNumb = FindPolInt(HBond,r[4],r[0])) != ERR ) {
Prob[i] = HBond[BondNumb]->Energy*(CONST+Cmd->C2_H*
0.5*(PhiPsiMap[r[0]->Prop->PhiZn][r[0]->Prop->PsiZn]+
PhiPsiMap[r[4]->Prop->PhiZn][r[4]->Prop->PsiZn]));
}
}
}
for( i=0; i<Chain[Cn]->NRes-5; i++ ) {
if( Prob[i] < Cmd->Treshold_H1 && Prob[i+1] < Cmd->Treshold_H1 ) {
r = &Chain[Cn]->Rsd[i];
r[1]->Prop->Asn = 'H';
r[2]->Prop->Asn = 'H';
r[3]->Prop->Asn = 'H';
r[4]->Prop->Asn = 'H';
if( r[0]->Prop->PhiZn!= ERR && r[0]->Prop->PsiZn != ERR &&
PhiPsiMap[r[0]->Prop->PhiZn][r[0]->Prop->PsiZn] > Cmd->Treshold_H3 )
r[0]->Prop->Asn = 'H';
if( r[5]->Prop->PhiZn != ERR && r[5]->Prop->PsiZn != ERR &&
PhiPsiMap[r[5]->Prop->PhiZn][r[5]->Prop->PsiZn] > Cmd->Treshold_H4 )
r[5]->Prop->Asn = 'H';
}
}
for( i=0; i<Chain[Cn]->NRes-4; i++ ) {
r = &Chain[Cn]->Rsd[i];
if( FindBnd(HBond,r[3],r[0]) != ERR && FindBnd(HBond,r[4],r[1]) != ERR &&
/*************************** This should be improved **************************/
( (r[1]->Prop->Asn != 'H' && r[2]->Prop->Asn != 'H') ||
(r[2]->Prop->Asn != 'H' && r[3]->Prop->Asn != 'H') ) )
/******************************************************************************/
{
r[1]->Prop->Asn = 'G';
r[2]->Prop->Asn = 'G';
r[3]->Prop->Asn = 'G';
}
}
for( i=0; i<Chain[Cn]->NRes-6; i++ ) {
r = &Chain[Cn]->Rsd[i];
if( FindBnd(HBond,r[5],r[0]) != ERR && FindBnd(HBond,r[6],r[1]) != ERR &&
r[1]->Prop->Asn == 'C' && r[2]->Prop->Asn == 'C' &&
r[3]->Prop->Asn == 'C' && r[4]->Prop->Asn == 'C' &&
r[5]->Prop->Asn == 'C' ) {
r[1]->Prop->Asn = 'I';
r[2]->Prop->Asn = 'I';
r[3]->Prop->Asn = 'I';
r[4]->Prop->Asn = 'I';
r[5]->Prop->Asn = 'I';
}
}
if( Cmd->Info ) {
fprintf(stdout,"%s%c\n",Chain[Cn]->File,Chain[Cn]->Id);
for( i=0; i<Chain[Cn]->NRes-4; i++ ) {
r = &Chain[Cn]->Rsd[i];
if( r[0]->Prop->PhiZn != ERR && r[0]->Prop->PsiZn != ERR &&
r[4]->Prop->PhiZn != ERR && r[4]->Prop->PsiZn != ERR ) {
fprintf(stdout,"%s (%d) %c %10.7f %8.5f %8.5f | %4d %4d\n",
r[0]->PDB_ResNumb,i,r[0]->Prop->Asn,Prob[i],
PhiPsiMap[r[0]->Prop->PhiZn][r[0]->Prop->PsiZn],
PhiPsiMap[r[4]->Prop->PhiZn][r[4]->Prop->PsiZn],
r[4]->Prop->PhiZn,r[4]->Prop->PsiZn);
}
}
}
free(Prob);
}
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