A improper angle problem in N-terminal Gly

s5889126 at alpha6.dec.ncku.edu.tw s5889126 at alpha6.dec.ncku.edu.tw
Fri Nov 17 06:46:18 EST 2000


Dear all :

	I try to calculate structures with powerxplor, and when i try to 
let xplor accept my refined structures that have no NOE violations, no
dihedral violations and RMSDs of them are below the criteria.
	
	But some problem happened in improper angle listed below:
.
.
(1RHO 1    HA1 |1RHO 1    HA2 |1RHO 1    N   |1RHO 1    C   )   50.076    
0.000  -50.076  381.929  500.000   0
^^^^^the equil. is 0???
.
	to check stereo chiralty, a improper angle should be checked in 
glycine assigned in topology file is <improper HA1 HA2 N C  !stereo CA> from 
the file topallhdg.pro. But the associate string in parameter file 
parallhdg.pro is < improper  HA   HA   NH1    C      $kchi   0   -70.874  
! stereo GLY CA >, but the accept process mischeck by < improper  HA   
X    X    C        $kpla    0    0.0 >.

       How should i modify something? A stupid trial i have tried is to 
add a additional string by < improper  HA   HA   NH3    C      $kchi   
0   -70.874 ! stereo GLY CA >. This modification couldn't work in DGSA 
process.

	And now what should i do ? Help , please!


						a poor student in Taiwan
 
 



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