Hi......
In histidine (HIP) which is protonated at both sites,both nitrogen have NA
atom type,in PARM 99 "NA" is defined for SP2 carbon
but in both nitrogen one is +vely charged and SP3 hybridised. What should i
interpret from this?
NA 14.01 0.530 sp2 N in 5 memb.ring w/H atom (HIS)
and ATOM TYPE for "TYM" and "ARN" are missing I haven't found in
all_amino94.lib
!entry.HIP.unit.atoms table str name str type int typex int resx int
flags int seq int elmnt dbl chg
"N" "N" 0 1 131072 1 7 -0.347900
"H" "H" 0 1 131072 2 1 0.274700
"CA" "CT" 0 1 131072 3 6 -0.135400
"HA" "H1" 0 1 131072 4 1 0.121200
"CB" "CT" 0 1 131072 5 6 -0.041400
"HB2" "HC" 0 1 131072 6 1 0.081000
"HB3" "HC" 0 1 131072 7 1 0.081000
"CG" "CC" 0 1 131072 8 6 -0.001200
"ND1" "NA" 0 1 131072 9 7 -0.151300
"HD1" "H" 0 1 131072 10 1 0.386600
"CE1" "CR" 0 1 131072 11 6 -0.017000
"HE1" "H5" 0 1 131072 12 1 0.268100
"NE2" "NA" 0 1 131072 13 7 -0.171800
"HE2" "H" 0 1 131072 14 1 0.391100
"CD2" "CW" 0 1 131072 15 6 -0.114100
"HD2" "H4" 0 1 131072 16 1 0.231700
"C" "C" 0 1 131072 17 6 0.734100
"O" "O" 0 1 131072 18 8 -0.589400
please help me to come out from this problem.
Pancham lal
IIT DELHI
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Received on Mon Feb 20 2012 - 00:00:02 PST
