# Force field modifcations for all-atom heme MASS OM 16.00 CUA 65.00 CAL 40.08 NP 14.01 NO 14.01 NZ 14.01 N5 14.01 NX 14.01 CY 12.0 CX 12.0 CD 12.0 FE 55.0 LC 12.01 LO 16.00 CUB 65.00 BOND CB-c3 317.00 1.5300 CT-OM 470.00 1.4300 CT-h4 340.00 1.0900 FE-NP 50.000 2.01000 FE-LO 200.000 1.78 FE-LC 200.000 1.75000 LC-LO 1000.000 1.12000 FE-NB 60.000 2.01000 FE-NO 50.000 2.01000 NP-CC 316.000 1.38400 NO-CC 316.000 1.38400 NZ-CA 410.000 1.45000 CR-NZ 477.000 1.34400 CV-NZ 410.000 1.34400 NA-CUB 500.000 2.06000 CR-NA 410.000 1.34400 N5-CUB 500.000 2.06000 CR-N5 477.000 1.34400 CV-N5 410.000 1.34400 NX-CR 477.000 1.34400 NX-CV 410.000 1.34400 NX-CUB 500.000 2.06000 CC-CB 273.000 1.44400 CC-CD 391.000 1.39100 CB-CB 418.000 1.35700 CB-CT 297.000 1.50100 CB-CY 297.000 1.50100 CD-HC 338.000 1.09000 CY-HC 340.000 1.08000 CX-HC 340.000 1.08000 CY-CX 570.000 1.34000 LO-LO 848.000 1.25000 unbound O2 ligand ANGLE NB-FE-NB 62.000 115.000 NZ-CA-C 100.000 120.000 NZ-CA-CA 100.000 120.000 H5-CR-NZ 50.000 120.000 CR-NA-CUB 100.000 120.000 CR-NZ-CA 100.000 120.000 H4-CV-NZ 50.000 120.000 CV-NZ-CR 70.000 117.000 CV-NZ-CA 100.000 125.000 NA-CR-NZ 70.000 120.000 NA-CUB-N5 50.000 103.000 NA-CUB-NX 50.000 145.000 CC-NA-CUB 50.000 134.000 CC-CV-NZ 70.000 120.000 N5-CUB-NX 50.000 108.000 H5-CR-N5 50.000 120.000 CR-N5-CUB 50.000 100.000 H4-CV-N5 50.000 120.000 CV-N5-CR 70.000 117.000 CV-N5-CUB 50.000 135.000 NA-CR-N5 70.000 120.000 CC-CV-N5 70.000 120.000 CV-NX-CUB 70.000 120.000 CR-NX-CUB 70.000 120.000 CR-NX-CV 70.000 117.000 CR-NX-CUB 70.000 125.000 NX-CR-H5 50.000 120.000 NX-CR-NA 70.000 120.000 NX-CV-H4 50.000 120.000 NX-CV-CC 70.000 120.000 CC-CB-c3 100.000 133.000 CB-c3-h1 50.000 109.500 CB-c3-oh 110.000 110.000 CB-c3-c3 100.000 120.000 CB-CB-c3 100.000 126.000 OM-CT-h4 120.000 120.000 CB-CT-OM 120.000 121.000 CB-CT-h4 100.000 115.000 NB-FE-NP 50.000 90.000 NB-FE-NO 50.000 90.000 NB-FE-LC 0.000 90.000 NB-FE-LO 0.000 90.000 NP-FE-NP 0.000 90.000 NO-FE-NO 0.000 90.000 NO-FE-NP 50.000 90.000 NO-FE-LC 45.000 90.000 NO-FE-LO 45.000 90.000 NP-FE-LC 45.000 90.000 NP-FE-LO 45.000 90.000 FE-NP-CC 30.000 127.400 FE-NO-CC 30.000 127.400 NO-CC-CB 70.000 110.300 NP-CC-CB 70.000 110.300 NO-CC-CD 70.000 125.500 NP-CC-CD 70.000 125.500 CC-NP-CC 70.000 105.400 CC-NO-CC 70.000 105.400 CC-CB-CB 70.000 107.000 CC-CD-CC 70.000 124.100 CB-CC-CD 70.000 125.400 CC-CB-CT 70.000 124.900 CB-CB-CT 70.000 128.200 CC-CD-HC 30.000 118.000 CR-NB-FE 0.000 110.000 CV-NB-FE 0.000 110.000 CB-CT-HC 35.000 109.500 CB-CB-CY 70.000 128.200 CB-CY-HC 35.000 120.000 CB-CY-CX 70.000 120.000 CY-CX-HC 35.000 120.000 CC-CB-CY 70.000 124.900 CX-CY-HC 35.000 120.000 CB-CT-CT 63.000 114.000 HC-CX-HC 35.000 120.000 FE-LC-LO 35.000 180.000 FE-LO-LO 35.000 135.000 LP-SH-LP 600.000 160.000 DIHEDRAL X -NB-FE-X 1 0.000 0.000 2.000 X -NO-FE-X 1 0.000 180.000 2.000 X -NP-FE-X 1 0.000 180.000 2.000 X -NO-CC-X 4 5.700 180.000 2.000 X -NP-CC-X 4 5.700 180.000 2.000 X -CC-CB-X 4 3.150 180.000 2.000 X -CB-CB-X 4 21.500 180.000 2.000 X -CD-CC-X 4 7.900 180.000 2.000 X -CB-CT-X 1 0.000 180.000 2.000 X -CB-CY-X 4 0.000 180.000 2.000 X -CY-CX-X 4 30.000 180.000 2.000 X -FE-LO-X 1 0.0 180.0 2.0 X -CUB-NX-X 1 0.0 180.0 2.0 CV-NX-CR-NA 1 0.0 180.0 2.0 CR-NX-CV-H4 1 0.0 180.0 2.0 CR-NX-CV-CC 1 0.0 180.0 2.0 H5-CR-NX-CV 1 0.0 180.0 2.0 CV-N5-CR-NA 1 0.0 180.0 2.0 CR-N5-CV-H4 1 0.0 180.0 2.0 CR-N5-CV-CC 1 0.0 180.0 2.0 H5-CR-N5-CV 1 0.0 180.0 2.0 H4-CV-NZ-CR 1 0.0 180.0 2.0 CC-CV-NZ-CR 1 0.0 180.0 2.0 NA-CR-NZ-CV 1 0.0 180.00 2.0 CV-NZ-CR-H5 1 0.0 180.00 2.0 H5-CR-NZ-CA 1 0.0 180.00 2.0 CR-NA-CUB-N5 1 0.0 180.00 2.0 CR-NA-CUB-NX 1 0.0 180.00 2.0 CR-NZ-CA-CA 1 0.0 180.00 2.0 H4-CV-NZ-CA 1 0.0 180.00 2.0 CR-NZ-CA-C 1 0.0 180.00 2.0 CV-NZ-CA-C 1 0.0 180.00 2.0 CV-NZ-CA-CA 1 0.0 180.00 2.0 NA-CR-NZ-CA 1 0.0 180.00 2.0 NA-CUB-N5-CV 1 0.0 180.00 2.0 NA-CUB-NX-CR 1 0.0 180.00 2.0 NA-CUB-NX-CR 1 0.0 180.00 2.0 NA-CUB-NX-CV 1 0.0 180.00 2.0 CC-NA-CUB-N5 1 0.0 180.00 2.0 CC-NA-CUB-NX 1 0.0 180.00 2.0 CC-CV-NZ-CA 1 0.0 180.00 2.0 N5-CUB-NX-CR 1 0.0 180.00 2.0 N5-CUB-NX-CV 1 0.0 180.00 2.0 H5-CR-N5-CUB 1 0.0 180.00 2.0 CR-N5-CUB-NX 1 0.0 180.00 2.0 H4-CV-N5-CUB 1 0.0 180.00 2.0 CV-N5-CUB-NX 1 0.0 180.00 2.0 NA-CR-N5-CUB 1 0.0 180.00 2.0 CC-CV-N5-CUB 1 0.0 180.00 2.0 CC-CV-NX-CUB 1 0.0 180.00 2.0 NA-CR-NX-CUB 1 0.0 180.00 2.0 H4-CV-NX-CUB 1 0.0 180.00 2.0 H5-CR-NX-CUB 1 0.0 180.00 2.0 CR-NA-CUB-N5 1 0.0 145.00 2.0 CR-NA-CUB-NA 1 0.0 145.00 2.0 NA-CUB-N5-CV 1 0.0 180.00 2.0 NA-CUB-N5-CR 1 0.0 180.00 2.0 NA-CUB-NX-CR 1 0.0 180.00 2.0 NA-CUB-NX-CV 1 0.0 180.00 2.0 CC-NA-CUB-N5 1 0.0 180.00 2.0 CC-NA-CUB-NX 1 0.0 180.00 2.0 CR-N5-CUB-NX 1 0.0 180.00 2.0 CV-N5-CUB-NX 1 0.0 180.00 2.0 h1-c3-CB-CC 1 0.0 180.00 2.0 h1-c3-CB-CB 1 0.0 180.00 2.0 oh-c3-CB-CC 1 0.0 180.00 2.0 oh-c3-CB-CB 1 0.0 180.00 2.0 c3-c3-CB-CC 1 0.0 180.00 2.0 c3-c3-CB-CB 1 0.0 180.00 2.0 oh-c3-CB-CB 1 0.0 180.00 2.0 IMPROPER X -X -CC-X 0 1.000 180.000 2.000 X -X -CB-X 0 1.000 180.000 2.000 X -X -NP-X 0 1.000 180.000 2.000 X -X -NO-X 0 1.000 180.000 2.000 NONBON OM 1.60000 0.20000 NX 1.60000 0.20000 FE 1.20000 0.05000 0.00000 LO 1.60000 0.20000 0.00000 LC 1.85 0.12 0.0 N5 1.60000 0.20000 0.0 CUB 2.22000 0.20000 0.0 NZ 1.6000 0.20000 0.0 CUA 2.2000 0.20000 0.0 CAL 1.0000 0.05000 0.00