将PDB文件中的氨基酸序列进行排序

def SortResidue(PdbFile,start_number):

 pdb = open(PdbFile,'r')

 OutPdbFile = PdbFile[:-3]+'out.pdb'

 outfile = open(OutPdbFile,'w')

 flag=1

 line=pdb.readline()

 while line:

  if "ATOM"==line.split()[0]:

   if flag==1:

    print line

    temp=line.split()[5]

    line=line.replace(temp,str(start_number))

    outfile.write(line)

    flag=0

   else:

    print line

    if line.split()[5]==temp:

     line=line.replace(temp,str(start_number))

     outfile.write(line)

    else:

     temp=line.split()[5]

     start_number=start_number+1

     line=line.replace(temp,str(start_number))

     outfile.write(line)   

  else:

   outfile.write(line)

  line=pdb.readline()

  

  

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

if __name__=="__main__":

 SortResidue("test.pdb",83)