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Thanks for your detailed and suggestive reply.
I followed your advice and did backrub while associated with resfile file
`USE_INPUT_SC
start
201 A NATRO
202 A NATRO
203 A NATRO
` (positions 201-3 containing Ca ions), but it could not go through packer screening, shown as
`core.pack.task: Packer task: initialize from command line()
core.pack.task.ResfileReader: On line 3, the pose does not have residue (A, 201).
ERROR:: Exit from: src/core/pack/task/ResfileReader.cc line: 1195
`
to make it clear, I attached several last lines of my PDB file
`ATOM 1269 OE2 GLU A 161 11.283 46.998 27.449 1.00 87.43 O1-
ATOM 1270 OXT GLU A 161 14.222 50.834 24.822 1.00 75.91 O1-
TER 1271 GLU A 161
HETATM 1272 CA CA A 201 26.236 25.347 37.700 1.00 68.41 CA
HETATM 1273 CA CA A 202 28.394 67.125 28.137 1.00 67.03 CA
HETATM 1274 CA CA A 203 33.423 57.853 31.644 1.00 95.89 CA
END
`
In addition, I`ve checked that there is a Ca ion file.
Could you give me a bit more ideas? Thanks very much.