# 计算之道

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 #python3#ruichaomao,2022.1.4，处理经过tleap加氢的蛋白体系，为第二次tleap增加ACE+NME做准备pro_list = ['ALA','ARG','ASN','ASP','GLN','GLU','GLY','HIE','HID','HIP','ILE','LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','CYS']lines = open('WT+h.pdb','r').readlines()#first_num = 0new_lines = []len_files = len(lines)#for i in range(0,len_files):i = 0while i < len_files:    print (i)    if lines[i].startswith('TER') or i==0:        try:            lines[i+3]        except:            new_lines.append(lines[i])            i+=1        else:            if lines[i+1].split()[3] in pro_list:                print (lines[i])                aa=lines[i+3].split()                aa[2]='C '                aa[3]='ACE'                newline = aa[0]+'{:>7}'.format(aa[1])+'{:>5}'.format(aa[2])+'{:>4}'.format(aa[3])+'{:>6}'.format(aa[4])+'{:>12}'.format(aa[5])+'{:>8}'.format(aa[6])+'{:>8}'.format(aa[7])+'{:>6}'.format(aa[8])+'{:>6}'.format(aa[9])+'\n'                if i == 0:                    ace_trans=[newline,lines[i+1]]                else:                    ace_trans=['TER\n',newline,lines[i+1]]                for s in ace_trans:                    new_lines.append(s)                i = i+5            else:                new_lines.append(lines[i])                i+=1    elif lines[i].startswith('ATOM'):        if lines[i].split()[2]=='OXT':            aa = lines[i].split()            aa[2] = 'N  '            aa[3] = 'NME'            newline = aa[0]+'{:>7}'.format(aa[1])+'{:>5}'.format(aa[2])+'{:>4}'.format(aa[3])+'{:>6}'.format(aa[4])+'{:>12}'.format(aa[5])+'{:>8}'.format(aa[6])+'{:>8}'.format(aa[7])+'{:>6}'.format(aa[8])+'{:>6}'.format(aa[9])+'\n'            new_lines.append(newline)            i+=1        else:            new_lines.append(lines[i])            i+=1    else:        i+=1#print (new_lines)new_file = open('WT+h-acenme.pdb','w')for i in new_lines:    print (type(i))    new_file.write(i)new_file.close() 本文来自博客园，作者：计算之道，转载请注明原文链接：https://www.cnblogs.com/jszd/p/15765028.html posted on 2022-01-04 23:12  计算之道  阅读(49)  评论(0)  编辑  收藏  举报