********> bugfix.47 Author: Dave Case & Bill Ross Date: 10/10/95 Programs: all_aminont94.in, parm94.dat Severity: moderate Problem: Missing params for N-terminal proline, wrong type for HA atom ------------------------------------------------------------------------- Fix: Make the following change to all_aminont94.in and rebuild db94.dat: ------------------------------------------------------------------------- *** OLD all_aminont94.in --- NEW all_aminont94.in *************** *** 685,691 14 HB2 HC E 13 10 7 1.090 109.500 136.300 0.10000 15 HB3 HC E 13 10 7 1.090 109.500 256.300 0.10000 16 CA CT M 4 3 2 1.451 120.600 175.200 0.10000 ! 17 HA H1 E 16 4 3 1.090 109.500 81.100 0.10000 18 C C M 16 4 3 1.522 111.100 0.000 0.52600 19 O O E 18 16 4 1.229 120.500 0.000 -0.50000 --- 685,691 ----- 14 HB2 HC E 13 10 7 1.090 109.500 136.300 0.10000 15 HB3 HC E 13 10 7 1.090 109.500 256.300 0.10000 16 CA CT M 4 3 2 1.451 120.600 175.200 0.10000 ! 17 HA HP E 16 4 3 1.090 109.500 81.100 0.10000 18 C C M 16 4 3 1.522 111.100 0.000 0.52600 19 O O E 18 16 4 1.229 120.500 0.000 -0.50000 ------------------------------------------------------------------------- Fix: Add the following angle parameter to parm94.dat: ------------------------------------------------------------------------- 295a296 > CT-N3-CT 50.0 109.50 AA pro/nt ------------------------------------------------------------------------- Temporary workarounds: none --