Greetings, I executed
obabel -ipdb rec0.pdb -xr -p 5.0 -opdbqt > HS0_rec.pdb and noticed that the residue id has been shifted by 1 column to the left: $ head HS0_rec.pdb ATOM 1 N VAL A 1 5.450 35.657 14.871 0.00 0.00 +0.228 N ATOM 2 H1 VAL A 1 4.443 35.766 14.747 0.00 0.00 +0.200 HD ATOM 3 H2 VAL A 1 5.725 36.040 15.776 0.00 0.00 +0.200 HD $ head rec0.pdb REMARK 4 XXXX COMPLIES WITH FORMAT V. 2.0 ATOM 1 N VAL A 1 5.450 35.657 14.871 1.00 74.32 -0.064 N ATOM 2 HN1 VAL A 1 5.934 36.166 14.132 1.00 0.00 0.270 HD ATOM 3 HN2 VAL A 1 5.630 36.058 15.791 1.00 0.00 0.270 HD This leaves the largest residue id number as 999. Is this intentional or could this be fixed? Thanks and best regards, Mihaly Mezei Department of Structural and Chemical Biology, Icahn School of Medicine at Mount Sinai Voice: (212) 659-5475 Fax: (212) 849-2456 WWW (MSSM home): http://www.mountsinai.org/Find%20A%20Faculty/profile.do?id=0000072500001497192632 WWW (Lab home - software, publications): http://inka.mssm.edu/~mezei<http://inka.mssm.edu/%7Emezei> WWW (Department): http://www.mssm.edu/departments-and-institutes/structural-and-chemical-biology
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