Dear All,
About the LYN residue many (but not all) of the
amber??/dat/leap/lib/*_amino*.lib files
My understanding is that the atom type of NZ should be NT (& not N3)
and the atom types of the 2 hydrogen atoms of CE should be H1 (& not
HP). See below...
Could you tell me if this problem is known? thank you.
regards, Francois
!entry.LYN.unit.atoms table str name str type int typex int resx
int flags int seq int elmnt dbl chg
[...]
"CE" "CT" 0 1 131072 14 6 0.326040
"HE2" "HP" 0 1 131072 15 1 -0.033580 ! error
"HE3" "HP" 0 1 131072 16 1 -0.033580 ! error
"NZ" "N3" 0 1 131072 17 7 -1.035810 ! error
"HZ2" "H" 0 1 131072 18 1 0.386040
"HZ3" "H" 0 1 131072 19 1 0.386040
->
!entry.LYN.unit.atoms table str name str type int typex int resx
int flags int seq int elmnt dbl chg
[...]
"CE" "CT" 0 1 131072 14 6 0.326040
"HE2" "H1" 0 1 131072 15 1 -0.033580
"HE3" "H1" 0 1 131072 16 1 -0.033580
"NZ" "NT" 0 1 131072 17 7 -1.035810
"HZ2" "H" 0 1 131072 18 1 0.386040
"HZ3" "H" 0 1 131072 19 1 0.386040
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Received on Wed Nov 14 2012 - 02:00:02 PST
