pca.in
parm models/calcrl_1632_rec1_69c03_0.pdb
trajin models/calcrl_1632_rec1_69c03_?.pdb
trajin models/calcrl_1632_rec1_69c03_??.pdb
trajin models/calcrl_3264_rec1_69c03_?.pdb
trajin models/calcrl_3264_rec1_69c03_??.pdb
trajin models/calcrl_64128_rec1_69c03_?.pdb
trajin models/calcrl_64128_rec1_69c03_??.pdb
trajin models/calcrl_128256_rec1_69c03_?.pdb
trajin models/calcrl_128256_rec1_69c03_??.pdb
trajin models/calcrl_256512_rec1_69c03_?.pdb
trajin models/calcrl_256512_rec1_69c03_??.pdb
trajin models/calcrl_5121024_rec1_69c03_?.pdb
trajin models/calcrl_5121024_rec1_69c03_??.pdb
trajin models/calcrl_5125120_rec1_69c03_?.pdb
trajin models/calcrl_5125120_rec1_69c03_??.pdb
autoimage
rms :1-111,121-188,198-223,233-266@CA
strip !:1-111,121-188,198-223,233-266@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 239 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