复刻一篇论文中蛋白质结构预测过程2

通过Modeller进行多模版建模
论文中分别选择4HXC作为1-180位氨基酸序列的模板、2OKX作为181-530位的模版、3W5M作为531-639位的模版

下载三个模版的PDB文件，复制单模版建模时用过的KC750908.pir
修改salign.py对齐三个PDB文件

# Illustrates the SALIGN multiple structure/sequence alignment

from modeller import *

log.verbose()
env = environ()
env.io.atom_files_directory = './:../atom_files/'

aln = alignment(env)
for (code, chain) in (('4hxc', 'A'), ('2okx', 'A'), ('3w5m', 'A')):
    mdl = model(env, file=code, model_segment=('FIRST:'+chain, 'LAST:'+chain))
    aln.append_model(mdl, atom_files=code, align_codes=code+chain)

for (weights, write_fit, whole) in (((1., 0., 0., 0., 1., 0.), False, True),
                                    ((1., 0.5, 1., 1., 1., 0.), False, True),
                                    ((1., 1., 1., 1., 1., 0.), True, False)):
    aln.salign(rms_cutoff=3.5, normalize_pp_scores=False,
               rr_file='$(LIB)