0 0 2 Heme-histidine residue Sohails version corrected oxygen charge HEM.db3 HEM INT 1 CORRECT OMIT DU BEG 0.00000 1 DUMM DU M 0 -1 -2 0.0000 0.0000 0.0000 0.0000 2 DUMM DU M 1 0 -1 1.4490 0.0000 0.0000 0.0000 3 DUMM DU M 2 1 0 1.5220 111.1000 0.0000 0.0000 4 N N M 3 2 1 1.3350 116.6000 180.0000 -0.4387 5 HN H E 4 3 2 1.0100 119.8000 0.0000 0.2528 6 CA CT M 4 3 2 1.4490 121.9000 180.0000 -0.0017 7 HA H1 E 6 4 3 1.0900 109.5000 300.0000 0.0680 8 CB CT 3 6 4 3 1.5250 111.1000 60.0000 -0.0671 9 HB2 HC E 8 6 4 1.0900 109.5000 60.0000 0.0198 10 HB3 HC E 8 6 4 1.0900 109.5000 300.0000 0.0198 11 CG CC S 8 6 4 1.5100 115.0000 180.0000 -0.0474 12 ND1 NA B 11 8 6 1.3900 122.0000 180.0000 -0.2051 13 HND H E 12 11 8 1.0100 126.0000 0.0000 0.3464 14 CE1 CR B 12 11 8 1.3200 108.0000 180.0000 -0.0482 15 HE H5 E 14 12 11 1.0800 120.0000 180.0000 0.1308 16 NE2 NB B 14 12 11 1.1300 109.0000 0.0000 -0.0624 17 CD2 CV S 16 14 12 1.3600 110.0000 0.0000 -0.0853 18 HD H4 E 17 16 14 1.0800 120.0000 180.0000 0.1489 19 FE FE B 16 14 12 2.1000 124.0000 180.0000 0.1408 20 NA NP S 19 16 14 2.0800 98.0000 90.0000 -0.0208 21 C1A CE S 20 19 16 1.3800 125.4000 90.0000 -0.0244 22 C2A CF B 21 20 19 1.4100 109.0000 180.0000 0.1578 23 CAA CX 3 22 21 20 1.5100 124.0000 180.0000 -0.1397 24 HP71 HE E 23 22 21 1.0900 109.5000 60.0000 0.0695 25 HP72 HE E 23 22 21 1.0900 109.5000 300.0000 0.0695 26 CBA CY 3 23 22 21 1.5400 111.0000 180.0000 -0.1397 27 HP73 HN E 26 23 22 1.0900 109.5000 60.0000 0.0695 28 HP74 HN E 26 23 22 1.0900 109.5000 300.0000 0.0695 29 CGA C B 26 23 22 1.5270 109.4000 180.0000 0.7894 30 O1A O2 E 29 26 23 1.2600 117.2000 90.0000 -0.8441 31 O2A O2 E 29 26 23 1.2600 117.2000 270.0000 -0.8441 32 C3A CF B 22 21 20 1.4100 107.0000 0.0000 0.1578 33 CMA CZ 3 32 22 21 1.5100 125.0000 180.0000 -0.4589 34 HM81 HM E 33 32 22 1.0900 109.5000 60.0000 0.1078 35 HM82 HM E 33 32 22 1.0900 109.5000 180.0000 0.1078 36 HM83 HM E 33 32 22 1.0900 109.5000 300.0000 0.1078 37 C4A CE S 32 22 21 1.4100 107.0000 0.0000 -0.0244 38 CHB CD B 37 32 22 1.3700 127.0000 180.0000 -0.1842 39 HDM HY E 38 37 32 1.0800 120.0000 0.0000 0.1349 40 C1B CE B 38 37 32 1.3700 127.0000 180.0000 -0.0244 41 NB NO E 40 38 37 1.3800 124.0000 0.0000 -0.0208 42 C2B CF B 40 38 37 1.4100 127.0000 180.0000 0.1578 43 CMB CZ 3 42 40 38 1.5100 125.0000 0.0000 -0.4589 44 HM11 HM E 43 42 40 1.0900 109.5000 60.0000 0.1078 45 HM12 HM E 43 42 40 1.0900 109.5000 180.0000 0.1078 46 HM13 HM E 43 42 40 1.0900 109.5000 300.0000 0.1078 47 C3B CF B 42 40 38 1.4100 107.0000 180.0000 -0.0056 48 CAB CJ B 47 42 40 1.5100 126.0000 180.0000 -0.2029 49 HV2A HK E 48 47 42 1.0800 120.0000 0.0000 0.1493 50 CBB CJ B 48 47 42 1.3300 120.0000 180.0000 -0.4056 51 HV2C HJ E 50 48 47 1.0800 120.0000 0.0000 0.1611 52 HV2T HJ E 50 48 47 1.0800 120.0000 180.0000 0.1393 53 C4B CE S 47 42 40 1.4100 107.0000 0.0000 -0.0244 54 CHC CD B 53 47 42 1.3700 127.0000 180.0000 -0.1842 55 HAM HY E 54 53 47 1.0800 120.0000 0.0000 0.1349 56 C1C CE B 54 53 47 1.3700 130.0000 180.0000 -0.0168 57 NC NP E 56 54 53 1.3800 124.0000 0.0000 -0.0208 58 C2C CF B 56 54 53 1.4100 127.0000 180.0000 0.1578 59 CMC CZ 3 58 56 54 1.5100 125.0000 0.0000 -0.4488 60 HM31 HM E 59 58 56 1.0900 109.5000 60.0000 0.1078 61 HM32 HM E 59 58 56 1.0900 109.5000 180.0000 0.1078 62 HM33 HM E 59 58 56 1.0900 109.5000 300.0000 0.1078 63 C3C CF B 58 56 54 1.4100 107.0000 180.0000 -0.0056 64 CAC CJ B 63 58 56 1.5100 126.0000 180.0000 -0.2029 65 HV4A HK E 64 63 58 1.0800 120.0000 0.0000 0.1493 66 CBC CJ B 64 63 58 1.3300 120.0000 180.0000 -0.4056 67 HV4C HJ E 66 64 63 1.0800 120.0000 0.0000 0.1611 68 HV4T HJ E 66 64 63 1.0800 120.0000 180.0000 0.1393 69 C4C CE S 63 58 56 1.4100 107.0000 0.0000 -0.0168 70 CHD CD B 69 63 58 1.3700 127.0000 180.0000 -0.1842 71 HBM HY E 70 69 63 1.0800 120.0000 0.0000 0.1349 72 C1D CE B 70 69 63 1.3700 130.0000 180.0000 -0.0168 73 ND NO E 72 70 69 1.3800 124.0000 0.0000 -0.0208 74 C2D CF B 72 70 69 1.4100 127.0000 180.0000 0.1578 75 CMD CZ 3 74 72 70 1.5100 125.0000 0.0000 -0.4589 76 HM51 HM E 75 74 72 1.0900 109.5000 60.0000 0.1078 77 HM52 HM E 75 74 72 1.0900 109.5000 180.0000 0.1078 78 HM53 HM E 75 74 72 1.0900 109.5000 300.0000 0.1078 79 C3D CF B 74 72 70 1.4100 107.0000 180.0000 0.1578 80 C4D CE S 79 74 72 1.4100 107.0000 0.0000 -0.0168 81 CHA CD S 80 79 74 1.3700 127.0000 180.0000 -0.1842 82 HGM HY E 81 80 79 1.0800 120.0000 0.0000 0.1349 83 CAD CX 3 79 74 72 1.5100 124.0000 180.0000 -0.1397 84 HP61 HE E 83 79 74 1.0900 109.5000 60.0000 0.0695 85 HP62 HE E 83 79 74 1.0900 109.5000 300.0000 0.0695 86 CBD CY 3 83 79 74 1.5400 111.0000 180.0000 -0.1397 87 HP63 HN E 86 83 79 1.0900 109.5000 60.0000 0.0695 88 HP64 HN E 86 83 79 1.0900 109.5000 300.0000 0.0695 89 CGD C B 86 83 79 1.5300 109.4000 180.0000 0.7894 90 O1D O2 E 89 86 83 1.2600 117.2000 90.0000 -0.8441 91 O2D O2 E 89 86 83 1.2600 117.2000 270.0000 -0.8441 92 C C M 6 4 3 1.5220 111.1000 180.0000 0.5801 93 O O E 92 6 4 1.2290 120.5000 0.0000 -0.5917 LOOP EXPLICIT NA C4A FE NB FE NC FE ND NB C4B NC C4C ND C4D C1A CHA CG CD2 IMPROPER # amino acid improper -M CA N HN CA +M C O # hinge around a-m-H-a C1A CHA HHA C4D C1B CHB HHB C4A C1C CHC HHC C4B C1D CHD HHD C4C #hinge around a-N-Ni-a C1A NA FE C4A C1B NB FE C4B C1C NC FE C4C C1D ND FE C4D # amber improper n-a-a-fe # NA C1A C4A FE # NB C1B C4B FE # NC C1C C4C FE # ND C1D C4D FE #hinge around b-b-X-a C2A C3A CAA C4A C2B C3B CMB C4B C2C C3C CMC C4C C2D C3D CMD C4D # amber improper b-b-a-x # C2A C3A C1A CAA # C2B C3B C1B CMB # C2C C3C C1C CMC # C2D C3D C1D CMD #hinge around a-b-X-b (second set) C1A C2A CMA C3A C1B C2B CAB C3B C1C C2C CAC C3C C1D C2D CAD C3D # C3A C4A C2A CMA # C3B C4B C2B CAB # C3C C4C C2C CAC # C3D C4D C2D CAD # nonbonded a-n-m-b anti-clockwise C1B NB CHB C2B C1C NC CHC C2C C1D ND CHD C2D C1A NA CHA C2A # amber improper a-b-n-m # C1A C2A NA CHA # C1B C2B NB CHB # C1C C2C NC CHC # C1D C2D ND CHD # C4A NA C3A CHB # C4B NB C3B CHC # C4C NC C3C CHD # C4D ND C3D CHA # carboxyl impropers CGA O1A CBA O2A CGD O1D CBD O2D DONE STOP