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Nan coordinates of mutated residues #512

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KasperBuskPedersen opened this issue Mar 29, 2023 · 1 comment
Open

Nan coordinates of mutated residues #512

KasperBuskPedersen opened this issue Mar 29, 2023 · 1 comment
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@KasperBuskPedersen
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call:
martinize2 -f 6OR3_open_wt.pdb -x 6OR3_open_hybrid_CG.pdb -o 6OR3_open_hybrid.top -cys auto -scfix -mutate GLU87:THR -mutate GLY91:LEU -mutate ASN92:ASP -mutate PHE95:TYR -mutate ASP96:THR -mutate LEU97:PRO -mutate LYS98:GLN

result in 6OR3_open_hybrid_CG.pdb:
....
ATOM 206 BB LEU A 91 32.897 4.811 98.138 1.00 0.00
ATOM 207 SC1 LEU A 91 nan nan nan 1.00 0.00
....

test.zip
@pckroon
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pckroon commented Mar 30, 2023

This is a known issue. Related issues: #17 #307

@csbrasnett csbrasnett mentioned this issue Dec 7, 2023
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@pckroon @fgrunewald @KasperBuskPedersen