Eric, For now,
set retain_order, on Before writing out your PDB file -- that will insure that nothing changes. I'll look into whether the default behavior can be changed before the next release... Cheers, Warren > -----Original Message----- > From: pymol-users-ad...@lists.sourceforge.net > [mailto:pymol-users-ad...@lists.sourceforge.net] On Behalf Of > Eric Zollars > Sent: Friday, February 13, 2004 3:59 PM > To: 'pymol-users@lists.sourceforge.net' > Subject: [PyMOL] save molecule format > > All- > When using the Pymol ability to save a structure as a PDB > file it appears that the "standard" PDB format is changed in > at least one instance. When a sidechain has more than one > conformation in the crystal structure (A, B), the saved PDB > file will have the two conformations before the amide of the > group instead of after. > Doing nothing more than loading and then saving a > structure to a new file yields the following results. > Original file: > ATOM 87 N SER A 13 2.735 9.167 21.169 1.00 > 9.31 N > ATOM 88 CA SER A 13 2.455 9.048 19.752 1.00 > 10.35 C > ATOM 89 C SER A 13 1.623 10.233 19.278 1.00 > 9.48 C > ATOM 90 O SER A 13 1.775 10.681 18.144 1.00 > 10.31 O > ATOM 91 CB ASER A 13 1.719 7.737 19.462 0.34 > 10.21 C > ATOM 92 CB BSER A 13 1.705 7.743 19.467 0.66 > 14.26 C > ATOM 93 OG ASER A 13 2.552 6.621 19.728 0.34 > 11.15 O > ATOM 94 OG BSER A 13 0.474 7.699 20.166 0.66 > 22.03 O > > After saving to pdb: > ATOM 87 CB ASER A 13 1.719 7.737 19.462 0.34 > 10.21 C > ATOM 88 OG ASER A 13 2.552 6.621 19.728 0.34 > 11.15 O > ATOM 89 CB BSER A 13 1.705 7.743 19.467 0.66 > 14.26 C > ATOM 90 OG BSER A 13 0.474 7.699 20.166 0.66 > 22.03 O > ATOM 91 N SER A 13 2.735 9.167 21.169 1.00 > 9.31 N > ATOM 92 CA SER A 13 2.455 9.048 19.752 1.00 > 10.35 C > ATOM 93 C SER A 13 1.623 10.233 19.278 1.00 > 9.48 C > ATOM 94 O SER A 13 1.775 10.681 18.144 1.00 > 10.31 O > > As far as I can tell it only happens with those sidechains > with multiple conformations. Anyone else have this problem? > Is there a quick fix? > > Pymol 0.93 on Fedora Core 1. > > Thanks. > Eric Zollars > > ------------------------------------------------------- > SF.Net is sponsored by: Speed Start Your Linux Apps Now. > Build and deploy apps & Web services for Linux with a free > DVD software kit from IBM. Click Now! > http://ads.osdn.com/?ad_id=1356&alloc_id=3438&op=click > _______________________________________________ PyMOL-users > mailing list PyMOL-users@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/pymol-users >