pca.in
parm models/ccr5_1632_rec1_f75d6_0.pdb
trajin models/ccr5_1632_rec1_f75d6_?.pdb
trajin models/ccr5_1632_rec1_f75d6_??.pdb
trajin models/ccr5_3264_rec1_f75d6_?.pdb
trajin models/ccr5_3264_rec1_f75d6_??.pdb
trajin models/ccr5_64128_rec1_f75d6_?.pdb
trajin models/ccr5_64128_rec1_f75d6_??.pdb
trajin models/ccr5_128256_rec1_f75d6_?.pdb
trajin models/ccr5_128256_rec1_f75d6_??.pdb
trajin models/ccr5_256512_rec1_f75d6_?.pdb
trajin models/ccr5_256512_rec1_f75d6_??.pdb
trajin models/ccr5_5121024_rec1_f75d6_?.pdb
trajin models/ccr5_5121024_rec1_f75d6_??.pdb
trajin models/ccr5_5125120_rec1_f75d6_?.pdb
trajin models/ccr5_5125120_rec1_f75d6_??.pdb
autoimage
rms :14-38,49-70,80-110,125-147,170-202,216-239,252-291@CA
strip !:14-38,49-70,80-110,125-147,170-202,216-239,252-291@CA
average crdset trjavg
average average.pdb pdb
createcrd CRD1
run
crdaction CRD1 rms ref trjavg
crdaction CRD1 matrix covar name matcov @CA
runanalysis diagmatrix matcov out evecs.dat vecs 198 name myEvecs
runanalysis modes eigenval name myEvecs out %eigenvec.dat
crdaction CRD1 projection PCS modes myEvecs out project.dat beg 1 end 3 @CA
hist PCS:1 bins 1000 out hist.agr norm name PC-1
hist PCS:2 bins 1000 out hist.agr norm name PC-2
hist PCS:3 bins 1000 out hist.agr norm name PC-3
run