********> bugfix.74 Author: Bill Ross and Tom Cheatham Date: 8/5/96 Programs: Cornell et al. force field default cytosine residue geometries Severity: Mild Problem: 1) Cytosine H2'1 and H2'2 atoms have wrong positions in the template residue definitions. This leads to incorrect placement when the templates are used to build residues from scratch or to replace missing atoms. Fix: Make the following changes to the amber41/dat/ file all_nuc94.in (or get a fresh copy from our web site: http://www.amber.ucsf.edu/amber/) then rebuild prep dbase db94.dat and remake leap libraries in amber41/leap/lib/. -------------------------------------------------------------------------------------- *** OLD all_nuc94.in --- NEW all_nuc94.in 1520,1521c1520,1521 < 29 H2'1 HC E 28 26 9 1.09 109.50 -200.00 0.0718 < 30 H2'2 HC E 28 26 9 1.09 109.50 -320.00 0.0718 --- > 29 H2'1 HC E 28 26 9 1.09 109.50 120.00 0.0718 > 30 H2'2 HC E 28 26 9 1.09 109.50 240.00 0.0718 1580,1581c1580,1581 < 31 H2'1 HC E 30 28 11 1.09 109.50 -200.00 0.0718 < 32 H2'2 HC E 30 28 11 1.09 109.50 -320.00 0.0718 --- > 31 H2'1 HC E 30 28 11 1.09 109.50 120.00 0.0718 > 32 H2'2 HC E 30 28 11 1.09 109.50 240.00 0.0718 1640,1641c1640,1641 < 31 H2'1 HC E 30 28 11 1.09 109.50 -200.00 0.0718 < 32 H2'2 HC E 30 28 11 1.09 109.50 -320.00 0.0718 --- > 31 H2'1 HC E 30 28 11 1.09 109.50 120.00 0.0718 > 32 H2'2 HC E 30 28 11 1.09 109.50 240.00 0.0718 1700,1701c1700,1701 < 29 H2'1 HC E 28 26 9 1.09 109.50 -200.00 0.0718 < 30 H2'2 HC E 28 26 9 1.09 109.50 -320.00 0.0718 --- > 29 H2'1 HC E 28 26 9 1.09 109.50 120.00 0.0718 > 30 H2'2 HC E 28 26 9 1.09 109.50 240.00 0.0718 ----------------------------------------------------------------------------- Temporary workarounds: Supply all coords in PDB input file. --