CHARMM parameters for 3-formyl-2,2,5,5-tetramethyl-1-oxypyrroline Developed by Mark A. Cunningham for SLWome
WORD file created for revised manuscript submitted to J. Comp. Chem 26-Jan-2001 PARAM_F_.INP
(Page 1)
*>>>>>>>>>>>> Parameter File for spin label <<<<<<<<<<<<<<<<<<< BONDS
N1S O1S 480.000 1.250 N1S C1S 280.000 1.450 C1S CT3 222.500 1.527 C1S C2S 240.000 1.500 C1S HA 328.000 1.070 C2S C2S 555.000 1.320 C2S C15 310.000 1.500 C2S HA 360.000 1.070 CT3 OSL 340.000 1.430 NH1 C15 370.000 1.345 CT1 CL 200.000 1.522 OBL CL 750.000 1.220 OSL CL 150.000 1.334 H3S C2S 350.000 1.080 ANGLES
C2S C15 N14 75.000 116.700 C2S C15 O16 75.000 120.600 C1S N1S C1S 90.000 113.800 O1S N1S C1S 49.000 122.200
HA CT3 C1S 34.600 110.100 22.53 2.179 CT3 C1S CT3 88.350 114.000 8.00 2.561 C2S C1S CT3 55.800 111.000
N1S C1S CT3 58.000 111.000 HA C1S C2S 35.000 112.000 HA C1S HA 33.000 109.000 N1S C1S HA 39.000 111.000 N1S C1S C2S 80.800 101.400 C2S C2S C1S 90.000 111.800 C2S C2S C15 50.000 128.100 C15 C2S C1S 50.800 120.000 HA C2S C1S 33.000 122.200 HA C2S C2S 32.000 126.000 NH1 CT1 CL 50.000 107.000 HB CT1 CL 50.000 109.500 CT2 CT1 CL 52.000 108.000 C2S C15 NH1 75.000 116.700 NH1 C15 O16 80.000 120.000 C15 NH1 H 34.000 120.000 CT1 NH1 C15 50.000 120.000
OSL CL CT1 55.000 109.000 20.00 2.326 OBL CL CT1 70.000 125.000 20.00 2.442 OSL CL OBL 90.000 125.900 160.00 2.2576 CL OSL CT1 40.000 109.600 30.00 2.2651 CL OSL CT3 40.000 109.600 30.00 2.2651 HA CT3 OSL 60.000 109.500
H3S C2S C2S 32.000 126.400 25.00 2.186 H3S C2S C1S 32.000 126.400 25.00 2.186 H NH1 H 23.000 120.000
CHARMM parameters for 3-formyl-2,2,5,5-tetramethyl-1-oxypyrroline Developed by Mark A. Cunningham for SLWome
WORD file created for revised manuscript submitted to J. Comp. Chem 26-Jan-2001 PARAM_F_.INP
(Page 2) DIHEDRALS
CT3 N14 C15 C2S 1.6000 1 180.00 CT3 N14 C15 C2S 2.5000 2 180.00 C1S N1S C1S C2S 2.0000 2 180.00 X N1S C1S X 0.0000 3 0.00 X C1S CT3 X 0.0000 3 0.00 N1S C1S C2S C2S 6.0000 2 180.00 X C1S C2S X 0.0000 3 0.00 C1S C2S C2S C1S 6.0000 2 180.00 X C2S C2S X 0.0000 3 0.00 C2S C2S C15 O16 0.3000 1 0.00 C2S C2S C15 O16 2.5000 2 180.00 C2S C2S C15 O16 0.1500 3 180.00 C2S C2S C15 O16 0.2000 4 0.00 C2S C2S C15 O16 0.4000 6 0.00 X C2S C15 X 0.0000 3 0.00 C2S C15 N14 H 2.5000 2 180.00 C2S C15 N14 HC 1.5000 2 180.00 O16 C15 N14 HC 1.5000 2 180.00 X CL OSL X 2.05 2 180.00 OBL CL CT1 CT2 1.4000 1 0.00 OSL CL CT1 CT2 0.0000 1 0.00 CL CT1 NH1 H 0.0000 1 180.00 CL CT1 NH1 C15 0.2000 1 180.00 CT2 CT1 NH1 C15 0.2000 1 180.00 O16 C15 NH1 CT1 2.5000 2 180.00 O16 C15 NH1 H 2.5000 2 180.00 OBL CL CT1 HB 0.0000 1 0.00 OBL CL CT1 NH1 0.0000 1 0.00 OBL CL OSL CT3 0.965 1 180.00 OSL CL CT1 HB 0.0000 1 0.00 OSL CL CT1 NH1 0.0000 1 0.00 C2S C15 NH1 H 2.5000 2 180.00 C2S C15 NH1 CT1 2.5000 2 180.00 X CT3 OSL X -0.10 3 0.00 HB CT1 NH1 C15 0.0000 1 0.00 X CT1 C X 0.0500 6 180.00 IMPROPER
O1S X X N1S 20.000 0 0.000 N14 CT3 C15 H 10.000 0 0.000 N14 C2S C15 HC 10.000 0 0.000 C15 C1S C2S C2S 30.000 0 0.000 C1S HA C2S C2S 0.000 0 0.000 C2S C2S C1S HA 70.000 0 0.000 C2S C2S C1S H3S 70.000 0 0.000
CHARMM parameters for 3-formyl-2,2,5,5-tetramethyl-1-oxypyrroline Developed by Mark A. Cunningham for SLWome
WORD file created for revised manuscript submitted to J. Comp. Chem 26-Jan-2001 PARAM_F_.INP
(Page 3) CL 0.0000 -0.0700 2.0000
OBL 0.0000 -0.1200 1.7000 0.0000 -0.1200 1.4000 OSL 0.0000 -0.1521 1.7700
H3S 0.0000 -0.0300 1.3582 0.0000 -0.0300 1.3582 NBFIX
! Emin Rmin ! (kcal/mol) (A) !
