For runnng w/ Amber41. new lables N.B.: parameters around the iron atom are appropriate for a six-coordinate (ligand bound) hemoglobin/myoglobin. Force field parameters were adapted from D.A. Giammona, Ph.D. thesis, University of California, Davis (1984). ---dac 12/90 MASS H 1.008 HK 1.008 HJ 1.008 HM 1.008 HN 1.008 HY 1.008 HE 1.008 LC 12.01 CD 12.01 CE 12.01 CF 12.01 CJ 12.01 CX 12.01 CY 12.01 CZ 12.01 LO 16.00 NP 14.01 NO 14.01 BOND FE-NP 110.308 1.930 FE-NO 110.308 1.930 NP-CE 335.936 1.380 NO-CE 335.936 1.380 CE-CF 330.655 1.440 CE-CD 365.547 1.380 CF-CF 460.380 1.350 CD-HY 363.015 1.090 CF-CX 316.227 1.495 CX-CY 310.552 1.506 CX-HE 337.462 1.100 CY-HN 337.462 1.100 FE-NB 65.000 2.200 CF-CJ 300.154 1.460 CJ-CJ 385.836 1.336 CJ-HJ 364.441 1.090 CJ-HK 356.193 1.090 CF-CZ 327.222 1.510 CZ-HM 337.389 1.090 C -CY 317.000 1.522 LO-LO 848.000 1.250 unbound O2 ligand FE-LC 147.000 2.100 LC-LO 1074.200 1.128 ANGLE NP-FE-NP 0.000 180.000 NO-FE-NO 0.000 180.000 NO-FE-NP 9.981 90.000 FE-NP-CE 80.289 120.000 FE-NO-CE 80.289 120.000 CF-CF-CX 26.414 120.000 CE-CF-CX 26.414 120.000 CF-CX-HE 39.778 109.500 CY-CX-HE 53.997 109.500 CF-CX-CY 65.618 109.500 CF-CE-CD 49.662 120.000 CE-NP-CE 62.010 120.000 CE-NO-CE 62.010 120.000 CE-CF-CF 72.582 120.000 CE-CD-CE 92.601 120.000 NO-CE-CD 43.773 120.000 NP-CE-CD 43.773 120.000 NO-CE-CF 101.511 120.000 NP-CE-CF 101.511 120.000 HN-CY-CX 43.457 109.500 CE-CD-HY 31.413 120.000 HE-CX-HE 32.614 109.500 HN-CY-HN 32.614 109.500 NB-FE-NP 50.000 90.000 NB-FE-NO 50.000 90.000 CR-NB-FE 30.000 130.000 CV-NB-FE 30.000 120.000 CF-CF-CJ 23.606 120.000 CF-CJ-HK 16.588 120.500 CF-CJ-CJ 74.826 124.000 CJ-CJ-HK 48.078 120.000 CE-CF-CJ 23.606 120.000 CJ-CJ-HJ 51.607 120.000 HJ-CJ-HJ 15.960 120.000 CF-CF-CZ 36.522 126.750 CE-CF-CZ 36.522 126.750 CF-CZ-HM 47.162 109.500 HM-CZ-HM 35.686 109.500 C -CY-HN 50.000 109.500 CY-C -O2 70.000 117.000 C -CY-CX 63.000 111.100 NB-FE-LC 19.031 180.000 FE-LC-LO 61.324 180.000 NO-FE-LC 19.031 90.000 NP-FE-LC 19.031 90.000 DIHEDRAL X -NB-FE-X 1 0.000 0.000 2.000 CF-CF-CJ-CJ 2 0.059 180.000 -6.000 CF-CF-CJ-CJ 2 -.070 180.000 -4.000 CF-CF-CJ-CJ 2 2.868 180.000 2.000 CF-CF-CJ-HK 2 0.000 180.000 2.000 CE-CF-CJ-CJ 2 0.059 180.000 -6.000 CE-CF-CJ-CJ 2 -.070 180.000 -4.000 CE-CF-CJ-CJ 2 2.868 180.000 2.000 CE-CF-CJ-HK 2 0.000 180.000 2.000 HJ-CJ-CJ-HK 2 9.430 180.000 2.000 HJ-CJ-CJ-CF 2 9.430 180.000 2.000 CJ-CF-CE-CD 1 1.398 180.000 2.000 NP-CE-CF-CJ 1 2.881 180.000 2.000 NO-CE-CF-CJ 1 2.881 180.000 2.000 CF-CF-CZ-HM 6 1.605 180.000 3.000 CE-CF-CZ-HM 6 1.605 180.000 3.000 CD-CE-CF-CZ 1 1.398 180.000 2.000 NO-CE-CF-CZ 1 2.881 180.000 2.000 NP-CE-CF-CZ 1 2.881 180.000 2.000 CZ-CF-CF-CE 1 3.475 180.000 2.000 CZ-CF-CF-CJ 1 5.579 180.000 2.000 CZ-CF-CF-CX 1 5.579 180.000 2.000 CE-CF-CF-CJ 1 3.475 180.000 2.000 X -C -CY-X 1 0.000 180.000 2.000 CF-CX-CY-C 9 1.400 0.000 3.000 HE-CX-CY-C 9 1.400 0.000 3.000 X -LC-FE-X 1 0.050 0.000 4.000 CE-NP-FE-LC 1 0.000 180.000 2.000 CE-NO-FE-LC 1 0.000 180.000 2.000 NB-FE-NO-CE 1 0.000 180.000 2.000 NB-FE-NP-CE 1 0.000 180.000 2.000 CE-NO-FE-NP 4 7.122 180.000 2.000 CE-NO-FE-NO 2 0.000 180.000 2.000 CE-NP-FE-NO 4 7.122 180.000 2.000 CE-NP-FE-NP 2 0.000 180.000 2.000 CF-CF-CX-CY 1 0.280 180.000 -4.000 CF-CF-CX-CY 1 0.000 180.000 -3.000 CF-CF-CX-CY 1 1.154 180.000 2.000 CE-CF-CX-CY 1 0.280 180.000 -4.000 CE-CF-CX-CY 1 0.000 180.000 -3.000 CE-CF-CX-CY 1 1.154 180.000 2.000 CF-CF-CX-HE 2 0.300 180.000 2.000 CE-CF-CX-HE 2 0.300 180.000 2.000 HE-CX-CY-HN 6 1.254 0.000 3.000 CF-CX-CY-HN 3 0.000 0.000 3.000 CE-CF-CF-CE 1 7.579 180.000 2.000 CX-CF-CF-CX 1 5.579 180.000 2.000 CE-CF-CF-CX 2 3.475 180.000 2.000 NO-CE-CF-CX 1 2.811 180.000 2.000 NP-CE-CF-CX 1 2.811 180.000 2.000 FE-NO-CE-CF 1 3.113 180.000 2.000 FE-NP-CE-CF 1 3.113 180.000 2.000 FE-NP-CE-CD 1 3.701 180.000 2.000 FE-NO-CE-CD 1 3.701 180.000 2.000 NO-CE-CF-CF 1 0.193 180.000 2.000 NP-CE-CF-CF 1 0.193 180.000 2.000 CE-NO-CE-CD 1 2.390 180.000 2.000 CE-NP-CE-CD 1 2.390 180.000 2.000 CD-CE-CF-CX 1 1.398 180.000 2.000 CD-CE-CF-CF 1 6.699 180.000 2.000 CE-NO-CE-CF 1 4.244 180.000 2.000 CE-NP-CE-CF 1 4.244 180.000 2.000 CE-CD-CE-NO 1 3.685 180.000 2.000 CE-CD-CE-NP 1 3.685 180.000 2.000 HY-CD-CE-CF 1 1.878 180.000 2.000 CE-CD-CE-CF 1 1.106 180.000 2.000 HY-CD-CE-NO 1 2.616 180.000 2.000 HY-CD-CE-NP 1 2.616 180.000 2.000 IMPROPER X -CD-HY-X 1 0.000 180.000 2.000 X -CF-CX-X 1 4.314 180.000 2.000 CE-NO-FE-CE 1 3.600 180.000 2.000 CE-NP-FE-CE 1 3.600 180.000 2.000 CE-NO-CD-CF 1 1.108 180.000 2.000 CE-NP-CD-CF 1 1.108 180.000 2.000 CF-CF-CZ-CE 1 1.396 180.000 2.000 CE-CF-CZ-CF 1 1.396 180.000 2.000 CE-CF-CJ-CF 1 3.895 180.000 2.000 X -O2-CY-O2 1 10.5 180.000 2.000 NONBON FE 1.20000 0.05000 0.00000 LO 1.60000 0.20000 0.00000 LC 1.85 0.12 0.0 CJ 1.9080 0.0860 0.0 CE 1.9080 0.0860 0.0 CF 1.9080 0.0860 0.0 CD 1.9080 0.0860 0.0 CZ 1.9080 0.1094 0.0 CX 1.9080 0.1094 0.0 CY 1.9080 0.1094 0.0 HE 1.4870 0.0157 0.0 HM 1.4870 0.0157 0.0 HK 1.4870 0.0157 0.0 HJ 1.4870 0.0157 0.0 HY 1.4870 0.0157 0.0 HN 1.4870 0.0157 0.0