| #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++ ) { |
|
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| r = &Chain[Cn]->Rsd[i]; |
|
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| 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 && |
| |
| ( (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++ ) { |
|
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| 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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