根据蛋白质链序列和原子坐标等生成PDB文件
生成PDB文件通常需要根据蛋白质的氨基酸序列、原子坐标(xyz)、占有率(occupancy)和B因子(B-factor)等信息来格式化输出。
示例代码,展示如何根据这些信息生成PDB文件。
RES_NAMES = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE','LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL'
]RES_NAMES_1 = 'ARNDCQEGHILKMFPSTWYV'#to1letter = {aaa:a for a,aaa in zip(RES_NAMES_1,RES_NAMES)}
#to3letter = {a:aaa for a,aaa in zip(RES_NAMES_1,RES_NAMES)}ATOM_NAMES = [("N", "CA", "C", "O", "CB"), # ala("N", "CA", "C", "O", "CB", "CG", "CD", "NE", "CZ", "NH1", "NH2"), # arg("N", "CA"