Force field modifcations for united atom heme, plus flexible water N.B.: the parameters around the iron are appropriate for a five-coordinate (deoxy) heme. Force field parameters were adapted from D.A. Giammona, Ph.D. thesis, University of California, Davis (1984). BOND CB-C3 300.000 1.51000 HEME FE-W 70.000 1.80000 HEME-dac change 5/4/85 CC-NO 180.000 1.38000 HEME CC-NP 180.000 1.38000 HEME FE-NO 70.000 2.06000 HEME-dac change 5/4/85 FE-NP 70.000 2.06000 HEME-dac chagne 5/4/85 NB-FE 70.000 2.12000 HEME-dac change 5/4/85 CB-C2 450.000 1.51000 HEME CB-CC 460.000 1.44000 HEME CC-CD 250.000 1.40000 HEME CB-CY 450.000 1.51000 HEME CY-CX 450.000 1.35000 HEME LO-LO 848.000 1.25000 unbound O2 ligand OW-HW 529.6 0.9572 Pettitt force constant, TIP3 geom. HW-HW 38.25 1.5136 Pettitt force constant, TIP3 geom. ANGLE CP-NB-FE 130.000 124.800 HEME NB-FE-W 30.000 180.000 HEME NP-FE-W 30.000 90.000 HEME NO-FE-W 30.000 90.000 HEME CF-NB-FE 130.000 124.800 HEME NB-FE-NP 55.000 101.000 HEME-for deoxy 5/4/85 NB-FE-NO 55.000 101.000 HEME-for deoxy 5/4/85 FE-NP-CC 50.000 127.300 HEME FE-NO-CC 50.000 127.300 HEME NP-CC-CD 70.000 125.500 HEME NO-CC-CD 70.000 125.500 HEME NP-CC-CB 70.000 110.300 HEME NO-CC-CB 70.000 110.300 HEME NP-FE-NO 25.000 90.000 HEME-deoxy 5/4/85 NP-FE-NP 0.000 180.000 HEME NB-FE-NB 0.000 180.000 HEME NO-FE-NO 0.000 180.000 HEME CC-CB-C2 70.000 126.500 HEME CC-CB-CB 80.000 107.000 HEME CC-NP-CC 50.000 105.400 HEME CC-NO-CC 50.000 105.400 HEME CC-CD-CC 70.000 124.400 HEME CB-C2-C2 46.500 112.000 HEME CB-CB-C3 70.000 126.500 HEME CB-CC-CD 70.000 124.200 HEME C3-CB-CC 70.000 126.500 HEME CB-CB-CY 70.000 120.000 HEME C2-CB-CB 70.000 126.500 HEME CB-CY-CX 50.000 120.000 HEME CY-CB-CC 70.000 120.000 END OF HEME ANGLES HW-OW-HW 34.05 104.52 Pettitt force constant OW-HW-HW 0.0 90.0 DIHEDRAL X -C3-CH-X 1 0.0 0.0 2.0 X -FE-NB-X 1 0.000 0.000 2.000 X -FE-NP-X 1 0.000 0.000 2.000 X -FE-NO-X 1 0.000 0.000 2.000 X -NP-CC-X 4 6.000 180.000 2.000 X -NO-CC-X 4 6.000 180.000 2.000 X -CB-CC-X 4 20.000 180.000 2.000 X -CC-CD-X 2 10.000 180.000 2.000 X -CB-C2-X 2 1.500 0.000 3.000 X -NP-CC-X 4 6.000 180.000 2.000 X -CB-CY-X 2 5.000 180.000 2.000 X -C -CB-X 4 4.400 180.000 2.000 X -C -CD-X 2 5.300 180.000 2.000 X -C -CH-X 4 0.000 0.000 2.000 X -C -CJ-X 2 3.100 180.000 2.000 X -C -CM-X 4 3.100 180.000 2.000 X -C -CT-X 6 0.000 0.000 2.000 IMPROPER X -C2-CH-X 0 14.000 180.000 3.000 X -CH-CH-X 0 14.000 180.000 3.000 X -CC-CC-X 0 0.000 180.000 2.000 X -CB-NO-X 0 0.000 180.000 2.000 X -CB-NP-X 0 0.000 180.000 2.000 X -CB-CC-X 0 0.000 180.000 2.000 X -CH-NT-C 0 14.000 180.000 3.000 X -CH-N3-C 0 14.000 180.000 3.000 CH-CH-C -N3 0 7.000 180.000 3.000 C2-CH-C -N3 0 7.000 180.000 3.000 C3-CH-CA-C3 0 7.000 180.000 3.000 HBOND HW OW 225. 0000. 4. NONBON HW 1.00 .020 CL 2.223 0.107 0.0 FE 1.20000 0.05000 0.00000