; HEME_dry_GMX.top created by acpype (v: 2023.10.27) on Thu Sep 19 09:23:18 2024 ;[ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ ;1 2 yes 0.5 0.8333333333 [ atomtypes ] ;name bond_type mass charge ptype sigma epsilon Amb ce ce 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 cc cc 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 cd cd 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 c3 c3 0.00000 0.00000 A 3.39967e-01 4.57730e-01 ; 1.91 0.1094 c c 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 o o 0.00000 0.00000 A 2.95992e-01 8.78640e-01 ; 1.66 0.2100 cf cf 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 c2 c2 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 Y1 Y1 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700 Y2 Y2 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700 Y3 Y3 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700 Y4 Y4 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700 hc hc 0.00000 0.00000 A 2.64953e-01 6.56888e-02 ; 1.49 0.0157 ha ha 0.00000 0.00000 A 2.59964e-01 6.27600e-02 ; 1.46 0.0150 M1 M1 0.00000 0.00000 A 2.49452e-01 6.57201e-02 ; 1.40 0.0157 [ moleculetype ] ;name nrexcl HME 3 [ atoms ] ; nr type resi res atom cgnr charge mass ; qtot bond_type 1 ce 1 HME CHA 1 -0.882947 12.01000 ; qtot -0.883 2 ce 1 HME CHB 2 1.128902 12.01000 ; qtot 0.246 3 ce 1 HME CHC 3 0.568720 12.01000 ; qtot 0.815 4 ce 1 HME CHD 4 0.525076 12.01000 ; qtot 1.340 5 cc 1 HME C1A 5 1.102509 12.01000 ; qtot 2.442 6 cc 1 HME C2A 6 0.618188 12.01000 ; qtot 3.060 7 cd 1 HME C3A 7 -0.547925 12.01000 ; qtot 2.513 8 cd 1 HME C4A 8 0.013346 12.01000 ; qtot 2.526 9 c3 1 HME CMA 9 0.287325 12.01000 ; qtot 2.813 10 c3 1 HME CAA 10 -2.460975 12.01000 ; qtot 0.352 11 c3 1 HME CBA 11 -2.829957 12.01000 ; qtot -2.478 12 c 1 HME CGA 12 -0.115266 12.01000 ; qtot -2.593 13 o 1 HME O1A 13 -0.032869 16.00000 ; qtot -2.626 14 o 1 HME O2A 14 0.173270 16.00000 ; qtot -2.453 15 cc 1 HME C1B 15 0.468775 12.01000 ; qtot -1.984 16 cc 1 HME C2B 16 -0.164865 12.01000 ; qtot -2.149 17 cd 1 HME C3B 17 0.144873 12.01000 ; qtot -2.004 18 cd 1 HME C4B 18 0.133865 12.01000 ; qtot -1.870 19 c3 1 HME CMB 19 -2.020912 12.01000 ; qtot -3.891 20 cf 1 HME CAB 20 0.018080 12.01000 ; qtot -3.873 21 c2 1 HME CBB 21 -0.539779 12.01000 ; qtot -4.413 22 cc 1 HME C1C 22 0.156471 12.01000 ; qtot -4.256 23 cc 1 HME C2C 23 0.364864 12.01000 ; qtot -3.891 24 cd 1 HME C3C 24 0.446797 12.01000 ; qtot -3.444 25 cd 1 HME C4C 25 0.009146 12.01000 ; qtot -3.435 26 c3 1 HME CMC 26 -4.295046 12.01000 ; qtot -7.730 27 cf 1 HME CAC 27 0.017765 12.01000 ; qtot -7.713 28 c2 1 HME CBC 28 -0.516452 12.01000 ; qtot -8.229 29 cc 1 HME C1D 29 0.058318 12.01000 ; qtot -8.171 30 cc 1 HME C2D 30 -0.077520 12.01000 ; qtot -8.248 31 cd 1 HME C3D 31 -0.363779 12.01000 ; qtot -8.612 32 cd 1 HME C4D 32 0.545114 12.01000 ; qtot -8.067 33 c3 1 HME CMD 33 -1.164162 12.01000 ; qtot -9.231 34 c3 1 HME CAD 34 1.058837 12.01000 ; qtot -8.172 35 c3 1 HME CBD 35 -0.985027 12.01000 ; qtot -9.157 36 c 1 HME CGD 36 -0.999505 12.01000 ; qtot -10.157 37 o 1 HME O1D 37 0.288426 16.00000 ; qtot -9.868 38 o 1 HME O2D 38 0.026560 16.00000 ; qtot -9.842 39 Y1 1 HME NA 39 -1.153508 14.01000 ; qtot -10.995 40 Y2 1 HME NB 40 -1.131822 14.01000 ; qtot -12.127 41 Y3 1 HME NC 41 -1.058921 14.01000 ; qtot -13.186 42 Y4 1 HME ND 42 -0.624703 14.01000 ; qtot -13.811 43 hc 1 HME HMA1 43 0.174061 1.00800 ; qtot -13.637 44 hc 1 HME HMA2 44 0.174061 1.00800 ; qtot -13.463 45 hc 1 HME HMA3 45 0.174061 1.00800 ; qtot -13.289 46 hc 1 HME HMB1 46 0.714751 1.00800 ; qtot -12.574 47 hc 1 HME HMB2 47 0.714751 1.00800 ; qtot -11.859 48 hc 1 HME HMB3 48 0.714751 1.00800 ; qtot -11.144 49 hc 1 HME HMC1 49 1.252331 1.00800 ; qtot -9.892 50 hc 1 HME HMC2 50 1.252331 1.00800 ; qtot -8.640 51 hc 1 HME HMC3 51 1.252331 1.00800 ; qtot -7.387 52 hc 1 HME HMD1 52 0.459732 1.00800 ; qtot -6.928 53 hc 1 HME HMD2 53 0.459732 1.00800 ; qtot -6.468 54 hc 1 HME HMD3 54 0.459732 1.00800 ; qtot -6.008 55 ha 1 HME HBB1 55 0.377880 1.00800 ; qtot -5.630 56 ha 1 HME HBB2 56 0.377880 1.00800 ; qtot -5.252 57 ha 1 HME HBC1 57 0.388472 1.00800 ; qtot -4.864 58 ha 1 HME HBC2 58 0.388472 1.00800 ; qtot -4.475 59 hc 1 HME HBA1 59 1.112867 1.00800 ; qtot -3.363 60 hc 1 HME HBA2 60 1.112867 1.00800 ; qtot -2.250 61 hc 1 HME HAA1 61 0.863226 1.00800 ; qtot -1.386 62 hc 1 HME HAA2 62 0.863226 1.00800 ; qtot -0.523 63 hc 1 HME HBD1 63 0.389095 1.00800 ; qtot -0.134 64 hc 1 HME HBD2 64 0.389095 1.00800 ; qtot 0.255 65 hc 1 HME HAD1 65 -0.165001 1.00800 ; qtot 0.090 66 hc 1 HME HAD2 66 -0.165001 1.00800 ; qtot -0.075 67 ha 1 HME HHA 67 -0.053821 1.00800 ; qtot -0.129 68 ha 1 HME HHB 68 -1.303374 1.00800 ; qtot -1.432 69 ha 1 HME HHC 69 -0.333640 1.00800 ; qtot -1.766 70 ha 1 HME HHD 70 -0.546021 1.00800 ; qtot -2.312 71 ha 1 HME HAB 71 -0.164374 1.00800 ; qtot -2.476 72 ha 1 HME HAC 72 -0.137714 1.00800 ; qtot -2.614 73 M1 1 HME FE 73 1.613954 55.85000 ; qtot -1.000 [ bonds ] ; ai aj funct r k 1 5 1 1.4540e-01 3.2376e+05 ; CHA - C1A 1 32 1 1.3656e-01 4.2928e+05 ; CHA - C4D 1 67 1 1.0883e-01 2.8660e+05 ; CHA - HHA 2 8 1 1.3656e-01 4.2928e+05 ; CHB - C4A 2 15 1 1.4540e-01 3.2376e+05 ; CHB - C1B 2 68 1 1.0883e-01 2.8660e+05 ; CHB - HHB 3 18 1 1.3656e-01 4.2928e+05 ; CHC - C4B 3 22 1 1.4540e-01 3.2376e+05 ; CHC - C1C 3 69 1 1.0883e-01 2.8660e+05 ; CHC - HHC 4 25 1 1.3656e-01 4.2928e+05 ; CHD - C4C 4 29 1 1.4540e-01 3.2376e+05 ; CHD - C1D 4 70 1 1.0883e-01 2.8660e+05 ; CHD - HHD 5 6 1 1.4278e-01 3.5129e+05 ; C1A - C2A 5 39 1 1.3172e-01 4.3965e+05 ; C1A - NA 6 7 1 1.3729e-01 4.1915e+05 ; C2A - C3A 6 10 1 1.5015e-01 2.8016e+05 ; C2A - CAA 7 8 1 1.4278e-01 3.5129e+05 ; C3A - C4A 7 9 1 1.5015e-01 2.8016e+05 ; C3A - CMA 8 39 1 1.3694e-01 3.6911e+05 ; C4A - NA 9 43 1 1.0969e-01 2.7665e+05 ; CMA - HMA1 9 44 1 1.0969e-01 2.7665e+05 ; CMA - HMA2 9 45 1 1.0969e-01 2.7665e+05 ; CMA - HMA3 10 11 1 1.5375e-01 2.5179e+05 ; CAA - CBA 10 61 1 1.0969e-01 2.7665e+05 ; CAA - HAA1 10 62 1 1.0969e-01 2.7665e+05 ; CAA - HAA2 11 12 1 1.5241e-01 2.6192e+05 ; CBA - CGA 11 59 1 1.0969e-01 2.7665e+05 ; CBA - HBA1 11 60 1 1.0969e-01 2.7665e+05 ; CBA - HBA2 12 13 1 1.2183e-01 5.3363e+05 ; CGA - O1A 12 14 1 1.2183e-01 5.3363e+05 ; CGA - O2A 15 16 1 1.4278e-01 3.5129e+05 ; C1B - C2B 15 40 1 1.3172e-01 4.3965e+05 ; C1B - NB 16 17 1 1.3729e-01 4.1915e+05 ; C2B - C3B 16 19 1 1.5015e-01 2.8016e+05 ; C2B - CMB 17 18 1 1.4278e-01 3.5129e+05 ; C3B - C4B 17 20 1 1.4540e-01 3.2376e+05 ; C3B - CAB 18 40 1 1.3694e-01 3.6911e+05 ; C4B - NB 19 46 1 1.0969e-01 2.7665e+05 ; CMB - HMB1 19 47 1 1.0969e-01 2.7665e+05 ; CMB - HMB2 19 48 1 1.0969e-01 2.7665e+05 ; CMB - HMB3 20 21 1 1.3461e-01 4.5798e+05 ; CAB - CBB 20 71 1 1.0883e-01 2.8660e+05 ; CAB - HAB 21 55 1 1.0879e-01 2.8711e+05 ; CBB - HBB1 21 56 1 1.0879e-01 2.8711e+05 ; CBB - HBB2 22 23 1 1.4278e-01 3.5129e+05 ; C1C - C2C 22 41 1 1.3172e-01 4.3965e+05 ; C1C - NC 23 24 1 1.3729e-01 4.1915e+05 ; C2C - C3C 23 26 1 1.5015e-01 2.8016e+05 ; C2C - CMC 24 25 1 1.4278e-01 3.5129e+05 ; C3C - C4C 24 27 1 1.4540e-01 3.2376e+05 ; C3C - CAC 25 41 1 1.3694e-01 3.6911e+05 ; C4C - NC 26 49 1 1.0969e-01 2.7665e+05 ; CMC - HMC1 26 50 1 1.0969e-01 2.7665e+05 ; CMC - HMC2 26 51 1 1.0969e-01 2.7665e+05 ; CMC - HMC3 27 28 1 1.3461e-01 4.5798e+05 ; CAC - CBC 27 72 1 1.0883e-01 2.8660e+05 ; CAC - HAC 28 57 1 1.0879e-01 2.8711e+05 ; CBC - HBC1 28 58 1 1.0879e-01 2.8711e+05 ; CBC - HBC2 29 30 1 1.4278e-01 3.5129e+05 ; C1D - C2D 29 42 1 1.3172e-01 4.3965e+05 ; C1D - ND 30 31 1 1.3729e-01 4.1915e+05 ; C2D - C3D 30 33 1 1.5015e-01 2.8016e+05 ; C2D - CMD 31 32 1 1.4278e-01 3.5129e+05 ; C3D - C4D 31 34 1 1.5015e-01 2.8016e+05 ; C3D - CAD 32 42 1 1.3694e-01 3.6911e+05 ; C4D - ND 33 52 1 1.0969e-01 2.7665e+05 ; CMD - HMD1 33 53 1 1.0969e-01 2.7665e+05 ; CMD - HMD2 33 54 1 1.0969e-01 2.7665e+05 ; CMD - HMD3 34 35 1 1.5375e-01 2.5179e+05 ; CAD - CBD 34 65 1 1.0969e-01 2.7665e+05 ; CAD - HAD1 34 66 1 1.0969e-01 2.7665e+05 ; CAD - HAD2 35 36 1 1.5241e-01 2.6192e+05 ; CBD - CGD 35 63 1 1.0969e-01 2.7665e+05 ; CBD - HBD1 35 64 1 1.0969e-01 2.7665e+05 ; CBD - HBD2 36 37 1 1.2183e-01 5.3363e+05 ; CGD - O1D 36 38 1 1.2183e-01 5.3363e+05 ; CGD - O2D 39 73 1 1.9865e-01 6.5856e+04 ; NA - FE 40 73 1 2.0039e-01 9.1295e+04 ; NB - FE 41 73 1 2.0048e-01 5.3304e+04 ; NC - FE 42 73 1 1.9851e-01 9.6148e+04 ; ND - FE [ pairs ] ; ai aj funct 1 7 1 ; CHA - C3A 1 8 1 ; CHA - C4A 1 10 1 ; CHA - CAA 1 29 1 ; CHA - C1D 1 30 1 ; CHA - C2D 1 34 1 ; CHA - CAD 1 73 1 ; CHA - FE 2 5 1 ; CHB - C1A 2 6 1 ; CHB - C2A 2 9 1 ; CHB - CMA 2 17 1 ; CHB - C3B 2 18 1 ; CHB - C4B 2 19 1 ; CHB - CMB 2 73 1 ; CHB - FE 3 15 1 ; CHC - C1B 3 16 1 ; CHC - C2B 3 20 1 ; CHC - CAB 3 24 1 ; CHC - C3C 3 25 1 ; CHC - C4C 3 26 1 ; CHC - CMC 3 73 1 ; CHC - FE 4 22 1 ; CHD - C1C 4 23 1 ; CHD - C2C 4 27 1 ; CHD - CAC 4 31 1 ; CHD - C3D 4 32 1 ; CHD - C4D 4 33 1 ; CHD - CMD 4 73 1 ; CHD - FE 5 9 1 ; C1A - CMA 5 11 1 ; C1A - CBA 5 31 1 ; C1A - C3D 5 40 1 ; C1A - NB 5 41 1 ; C1A - NC 5 42 1 ; C1A - ND 5 61 1 ; C1A - HAA1 5 62 1 ; C1A - HAA2 6 12 1 ; C2A - CGA 6 43 1 ; C2A - HMA1 6 44 1 ; C2A - HMA2 6 45 1 ; C2A - HMA3 6 59 1 ; C2A - HBA1 6 60 1 ; C2A - HBA2 6 73 1 ; C2A - FE 7 11 1 ; C3A - CBA 7 15 1 ; C3A - C1B 7 61 1 ; C3A - HAA1 7 62 1 ; C3A - HAA2 7 68 1 ; C3A - HHB 7 73 1 ; C3A - FE 8 10 1 ; C4A - CAA 8 16 1 ; C4A - C2B 8 40 1 ; C4A - NB 8 41 1 ; C4A - NC 8 42 1 ; C4A - ND 8 43 1 ; C4A - HMA1 8 44 1 ; C4A - HMA2 8 45 1 ; C4A - HMA3 9 10 1 ; CMA - CAA 9 39 1 ; CMA - NA 10 13 1 ; CAA - O1A 10 14 1 ; CAA - O2A 10 39 1 ; CAA - NA 12 61 1 ; CGA - HAA1 12 62 1 ; CGA - HAA2 13 59 1 ; O1A - HBA1 13 60 1 ; O1A - HBA2 14 59 1 ; O2A - HBA1 14 60 1 ; O2A - HBA2 15 20 1 ; C1B - CAB 15 39 1 ; C1B - NA 15 41 1 ; C1B - NC 15 42 1 ; C1B - ND 15 46 1 ; C1B - HMB1 15 47 1 ; C1B - HMB2 15 48 1 ; C1B - HMB3 16 21 1 ; C2B - CBB 16 68 1 ; C2B - HHB 16 71 1 ; C2B - HAB 16 73 1 ; C2B - FE 17 22 1 ; C3B - C1C 17 46 1 ; C3B - HMB1 17 47 1 ; C3B - HMB2 17 48 1 ; C3B - HMB3 17 55 1 ; C3B - HBB1 17 56 1 ; C3B - HBB2 17 69 1 ; C3B - HHC 17 73 1 ; C3B - FE 18 19 1 ; C4B - CMB 18 21 1 ; C4B - CBB 18 23 1 ; C4B - C2C 18 39 1 ; C4B - NA 18 41 1 ; C4B - NC 18 42 1 ; C4B - ND 18 71 1 ; C4B - HAB 19 20 1 ; CMB - CAB 19 40 1 ; CMB - NB 20 40 1 ; CAB - NB 22 27 1 ; C1C - CAC 22 39 1 ; C1C - NA 22 40 1 ; C1C - NB 22 42 1 ; C1C - ND 22 49 1 ; C1C - HMC1 22 50 1 ; C1C - HMC2 22 51 1 ; C1C - HMC3 23 28 1 ; C2C - CBC 23 69 1 ; C2C - HHC 23 72 1 ; C2C - HAC 23 73 1 ; C2C - FE 24 29 1 ; C3C - C1D 24 49 1 ; C3C - HMC1 24 50 1 ; C3C - HMC2 24 51 1 ; C3C - HMC3 24 57 1 ; C3C - HBC1 24 58 1 ; C3C - HBC2 24 70 1 ; C3C - HHD 24 73 1 ; C3C - FE 25 26 1 ; C4C - CMC 25 28 1 ; C4C - CBC 25 30 1 ; C4C - C2D 25 39 1 ; C4C - NA 25 40 1 ; C4C - NB 25 42 1 ; C4C - ND 25 72 1 ; C4C - HAC 26 27 1 ; CMC - CAC 26 41 1 ; CMC - NC 27 41 1 ; CAC - NC 29 34 1 ; C1D - CAD 29 39 1 ; C1D - NA 29 40 1 ; C1D - NB 29 41 1 ; C1D - NC 29 52 1 ; C1D - HMD1 29 53 1 ; C1D - HMD2 29 54 1 ; C1D - HMD3 30 35 1 ; C2D - CBD 30 65 1 ; C2D - HAD1 30 66 1 ; C2D - HAD2 30 70 1 ; C2D - HHD 30 73 1 ; C2D - FE 31 36 1 ; C3D - CGD 31 52 1 ; C3D - HMD1 31 53 1 ; C3D - HMD2 31 54 1 ; C3D - HMD3 31 63 1 ; C3D - HBD1 31 64 1 ; C3D - HBD2 31 73 1 ; C3D - FE 32 6 1 ; C4D - C2A 32 33 1 ; C4D - CMD 32 35 1 ; C4D - CBD 32 39 1 ; C4D - NA 32 40 1 ; C4D - NB 32 41 1 ; C4D - NC 32 65 1 ; C4D - HAD1 32 66 1 ; C4D - HAD2 33 34 1 ; CMD - CAD 33 42 1 ; CMD - ND 34 37 1 ; CAD - O1D 34 38 1 ; CAD - O2D 34 42 1 ; CAD - ND 36 65 1 ; CGD - HAD1 36 66 1 ; CGD - HAD2 37 63 1 ; O1D - HBD1 37 64 1 ; O1D - HBD2 38 63 1 ; O2D - HBD1 38 64 1 ; O2D - HBD2 39 68 1 ; NA - HHB 40 68 1 ; NB - HHB 40 69 1 ; NB - HHC 41 69 1 ; NC - HHC 41 70 1 ; NC - HHD 42 70 1 ; ND - HHD 55 71 1 ; HBB1 - HAB 56 71 1 ; HBB2 - HAB 57 72 1 ; HBC1 - HAC 58 72 1 ; HBC2 - HAC 59 61 1 ; HBA1 - HAA1 59 62 1 ; HBA1 - HAA2 60 61 1 ; HBA2 - HAA1 60 62 1 ; HBA2 - HAA2 63 65 1 ; HBD1 - HAD1 63 66 1 ; HBD1 - HAD2 64 65 1 ; HBD2 - HAD1 64 66 1 ; HBD2 - HAD2 67 6 1 ; HHA - C2A 67 31 1 ; HHA - C3D 67 39 1 ; HHA - NA 67 42 1 ; HHA - ND [ angles ] ; ai aj ak funct theta cth 1 5 6 1 1.2706e+02 5.2551e+02 ; CHA - C1A - C2A 1 5 39 1 1.2170e+02 5.6986e+02 ; CHA - C1A - NA 1 32 31 1 1.2272e+02 5.5145e+02 ; CHA - C4D - C3D 1 32 42 1 1.2398e+02 5.7488e+02 ; CHA - C4D - ND 2 8 7 1 1.2272e+02 5.5145e+02 ; CHB - C4A - C3A 2 8 39 1 1.2398e+02 5.7488e+02 ; CHB - C4A - NA 2 15 16 1 1.2706e+02 5.2551e+02 ; CHB - C1B - C2B 2 15 40 1 1.2170e+02 5.6986e+02 ; CHB - C1B - NB 3 18 17 1 1.2272e+02 5.5145e+02 ; CHC - C4B - C3B 3 18 40 1 1.2398e+02 5.7488e+02 ; CHC - C4B - NB 3 22 23 1 1.2706e+02 5.2551e+02 ; CHC - C1C - C2C 3 22 41 1 1.2170e+02 5.6986e+02 ; CHC - C1C - NC 4 25 24 1 1.2272e+02 5.5145e+02 ; CHD - C4C - C3C 4 25 41 1 1.2398e+02 5.7488e+02 ; CHD - C4C - NC 4 29 30 1 1.2706e+02 5.2551e+02 ; CHD - C1D - C2D 4 29 42 1 1.2170e+02 5.6986e+02 ; CHD - C1D - ND 5 1 32 1 1.3061e+02 5.2886e+02 ; C1A - CHA - C4D 5 1 67 1 1.1544e+02 3.9748e+02 ; C1A - CHA - HHA 5 6 7 1 1.1419e+02 5.7070e+02 ; C1A - C2A - C3A 5 6 10 1 1.1597e+02 5.4057e+02 ; C1A - C2A - CAA 5 39 8 1 1.0549e+02 6.0082e+02 ; C1A - NA - C4A 5 39 73 1 1.2855e+02 1.2299e+03 ; C1A - NA - FE 6 5 39 1 1.1256e+02 5.9915e+02 ; C2A - C1A - NA 6 7 8 1 1.1419e+02 5.7070e+02 ; C2A - C3A - C4A 6 7 9 1 1.1945e+02 5.4141e+02 ; C2A - C3A - CMA 6 10 11 1 1.1193e+02 5.3137e+02 ; C2A - CAA - CBA 6 10 61 1 1.1049e+02 3.9497e+02 ; C2A - CAA - HAA1 6 10 62 1 1.1049e+02 3.9497e+02 ; C2A - CAA - HAA2 7 6 10 1 1.1945e+02 5.4141e+02 ; C3A - C2A - CAA 7 8 39 1 1.2198e+02 5.6568e+02 ; C3A - C4A - NA 7 9 43 1 1.1049e+02 3.9497e+02 ; C3A - CMA - HMA1 7 9 44 1 1.1049e+02 3.9497e+02 ; C3A - CMA - HMA2 7 9 45 1 1.1049e+02 3.9497e+02 ; C3A - CMA - HMA3 8 2 15 1 1.3061e+02 5.2886e+02 ; C4A - CHB - C1B 8 2 68 1 1.1495e+02 4.1924e+02 ; C4A - CHB - HHB 8 7 9 1 1.1597e+02 5.4057e+02 ; C4A - C3A - CMA 8 39 73 1 1.2721e+02 1.2227e+03 ; C4A - NA - FE 10 11 12 1 1.1104e+02 5.2969e+02 ; CAA - CBA - CGA 10 11 59 1 1.0980e+02 3.8744e+02 ; CAA - CBA - HBA1 10 11 60 1 1.0980e+02 3.8744e+02 ; CAA - CBA - HBA2 11 10 61 1 1.0980e+02 3.8744e+02 ; CBA - CAA - HAA1 11 10 62 1 1.0980e+02 3.8744e+02 ; CBA - CAA - HAA2 11 12 13 1 1.2320e+02 5.6400e+02 ; CBA - CGA - O1A 11 12 14 1 1.2320e+02 5.6400e+02 ; CBA - CGA - O2A 12 11 59 1 1.0877e+02 3.9246e+02 ; CGA - CBA - HBA1 12 11 60 1 1.0877e+02 3.9246e+02 ; CGA - CBA - HBA2 13 12 14 1 1.3025e+02 6.5187e+02 ; O1A - CGA - O2A 15 2 68 1 1.1544e+02 3.9748e+02 ; C1B - CHB - HHB 15 16 17 1 1.1419e+02 5.7070e+02 ; C1B - C2B - C3B 15 16 19 1 1.1597e+02 5.4057e+02 ; C1B - C2B - CMB 15 40 18 1 1.0549e+02 6.0082e+02 ; C1B - NB - C4B 15 40 73 1 1.2676e+02 1.6572e+03 ; C1B - NB - FE 16 15 40 1 1.1256e+02 5.9915e+02 ; C2B - C1B - NB 16 17 18 1 1.1419e+02 5.7070e+02 ; C2B - C3B - C4B 16 17 20 1 1.2805e+02 5.3304e+02 ; C2B - C3B - CAB 16 19 46 1 1.1049e+02 3.9497e+02 ; C2B - CMB - HMB1 16 19 47 1 1.1049e+02 3.9497e+02 ; C2B - CMB - HMB2 16 19 48 1 1.1049e+02 3.9497e+02 ; C2B - CMB - HMB3 17 16 19 1 1.1945e+02 5.4141e+02 ; C3B - C2B - CMB 17 18 40 1 1.2198e+02 5.6568e+02 ; C3B - C4B - NB 17 20 21 1 1.2332e+02 5.4810e+02 ; C3B - CAB - CBB 17 20 71 1 1.1544e+02 3.9748e+02 ; C3B - CAB - HAB 18 3 22 1 1.3061e+02 5.2886e+02 ; C4B - CHC - C1C 18 3 69 1 1.1495e+02 4.1924e+02 ; C4B - CHC - HHC 18 17 20 1 1.2706e+02 5.2551e+02 ; C4B - C3B - CAB 18 40 73 1 1.2804e+02 1.7236e+03 ; C4B - NB - FE 20 21 55 1 1.2045e+02 4.1422e+02 ; CAB - CBB - HBB1 20 21 56 1 1.2045e+02 4.1422e+02 ; CAB - CBB - HBB2 21 20 71 1 1.1994e+02 4.1505e+02 ; CBB - CAB - HAB 22 3 69 1 1.1544e+02 3.9748e+02 ; C1C - CHC - HHC 22 23 24 1 1.1419e+02 5.7070e+02 ; C1C - C2C - C3C 22 23 26 1 1.1597e+02 5.4057e+02 ; C1C - C2C - CMC 22 41 25 1 1.0549e+02 6.0082e+02 ; C1C - NC - C4C 22 41 73 1 1.2781e+02 1.1049e+03 ; C1C - NC - FE 23 22 41 1 1.1256e+02 5.9915e+02 ; C2C - C1C - NC 23 24 25 1 1.1419e+02 5.7070e+02 ; C2C - C3C - C4C 23 24 27 1 1.2805e+02 5.3304e+02 ; C2C - C3C - CAC 23 26 49 1 1.1049e+02 3.9497e+02 ; C2C - CMC - HMC1 23 26 50 1 1.1049e+02 3.9497e+02 ; C2C - CMC - HMC2 23 26 51 1 1.1049e+02 3.9497e+02 ; C2C - CMC - HMC3 24 23 26 1 1.1945e+02 5.4141e+02 ; C3C - C2C - CMC 24 25 41 1 1.2198e+02 5.6568e+02 ; C3C - C4C - NC 24 27 28 1 1.2332e+02 5.4810e+02 ; C3C - CAC - CBC 24 27 72 1 1.1544e+02 3.9748e+02 ; C3C - CAC - HAC 25 4 29 1 1.3061e+02 5.2886e+02 ; C4C - CHD - C1D 25 4 70 1 1.1495e+02 4.1924e+02 ; C4C - CHD - HHD 25 24 27 1 1.2706e+02 5.2551e+02 ; C4C - C3C - CAC 25 41 73 1 1.2699e+02 1.1103e+03 ; C4C - NC - FE 27 28 57 1 1.2045e+02 4.1422e+02 ; CAC - CBC - HBC1 27 28 58 1 1.2045e+02 4.1422e+02 ; CAC - CBC - HBC2 28 27 72 1 1.1994e+02 4.1505e+02 ; CBC - CAC - HAC 29 4 70 1 1.1544e+02 3.9748e+02 ; C1D - CHD - HHD 29 30 31 1 1.1419e+02 5.7070e+02 ; C1D - C2D - C3D 29 30 33 1 1.1597e+02 5.4057e+02 ; C1D - C2D - CMD 29 42 32 1 1.0549e+02 6.0082e+02 ; C1D - ND - C4D 29 42 73 1 1.2725e+02 1.6873e+03 ; C1D - ND - FE 30 29 42 1 1.1256e+02 5.9915e+02 ; C2D - C1D - ND 30 31 32 1 1.1419e+02 5.7070e+02 ; C2D - C3D - C4D 30 31 34 1 1.1945e+02 5.4141e+02 ; C2D - C3D - CAD 30 33 52 1 1.1049e+02 3.9497e+02 ; C2D - CMD - HMD1 30 33 53 1 1.1049e+02 3.9497e+02 ; C2D - CMD - HMD2 30 33 54 1 1.1049e+02 3.9497e+02 ; C2D - CMD - HMD3 31 30 33 1 1.1945e+02 5.4141e+02 ; C3D - C2D - CMD 31 32 42 1 1.2198e+02 5.6568e+02 ; C3D - C4D - ND 31 34 35 1 1.1193e+02 5.3137e+02 ; C3D - CAD - CBD 31 34 65 1 1.1049e+02 3.9497e+02 ; C3D - CAD - HAD1 31 34 66 1 1.1049e+02 3.9497e+02 ; C3D - CAD - HAD2 32 1 67 1 1.1495e+02 4.1924e+02 ; C4D - CHA - HHA 32 31 34 1 1.1597e+02 5.4057e+02 ; C4D - C3D - CAD 32 42 73 1 1.2844e+02 1.6992e+03 ; C4D - ND - FE 34 35 36 1 1.1104e+02 5.2969e+02 ; CAD - CBD - CGD 34 35 63 1 1.0980e+02 3.8744e+02 ; CAD - CBD - HBD1 34 35 64 1 1.0980e+02 3.8744e+02 ; CAD - CBD - HBD2 35 34 65 1 1.0980e+02 3.8744e+02 ; CBD - CAD - HAD1 35 34 66 1 1.0980e+02 3.8744e+02 ; CBD - CAD - HAD2 35 36 37 1 1.2320e+02 5.6400e+02 ; CBD - CGD - O1D 35 36 38 1 1.2320e+02 5.6400e+02 ; CBD - CGD - O2D 36 35 63 1 1.0877e+02 3.9246e+02 ; CGD - CBD - HBD1 36 35 64 1 1.0877e+02 3.9246e+02 ; CGD - CBD - HBD2 37 36 38 1 1.3025e+02 6.5187e+02 ; O1D - CGD - O2D 39 73 40 1 9.0700e+01 1.0476e+03 ; NA - FE - NB 39 73 41 1 1.7914e+02 3.7472e+02 ; NA - FE - NC 39 73 42 1 8.9370e+01 1.0428e+03 ; NA - FE - ND 40 73 41 1 8.9420e+01 1.0197e+03 ; NB - FE - NC 40 73 42 1 1.7950e+02 3.6325e+02 ; NB - FE - ND 41 73 42 1 9.0520e+01 1.0151e+03 ; NC - FE - ND 43 9 44 1 1.0758e+02 3.2970e+02 ; HMA1 - CMA - HMA2 43 9 45 1 1.0758e+02 3.2970e+02 ; HMA1 - CMA - HMA3 44 9 45 1 1.0758e+02 3.2970e+02 ; HMA2 - CMA - HMA3 46 19 47 1 1.0758e+02 3.2970e+02 ; HMB1 - CMB - HMB2 46 19 48 1 1.0758e+02 3.2970e+02 ; HMB1 - CMB - HMB3 47 19 48 1 1.0758e+02 3.2970e+02 ; HMB2 - CMB - HMB3 49 26 50 1 1.0758e+02 3.2970e+02 ; HMC1 - CMC - HMC2 49 26 51 1 1.0758e+02 3.2970e+02 ; HMC1 - CMC - HMC3 50 26 51 1 1.0758e+02 3.2970e+02 ; HMC2 - CMC - HMC3 52 33 53 1 1.0758e+02 3.2970e+02 ; HMD1 - CMD - HMD2 52 33 54 1 1.0758e+02 3.2970e+02 ; HMD1 - CMD - HMD3 53 33 54 1 1.0758e+02 3.2970e+02 ; HMD2 - CMD - HMD3 55 21 56 1 1.1690e+02 3.1882e+02 ; HBB1 - CBB - HBB2 57 28 58 1 1.1690e+02 3.1882e+02 ; HBC1 - CBC - HBC2 59 11 60 1 1.0758e+02 3.2970e+02 ; HBA1 - CBA - HBA2 61 10 62 1 1.0758e+02 3.2970e+02 ; HAA1 - CAA - HAA2 63 35 64 1 1.0758e+02 3.2970e+02 ; HBD1 - CBD - HBD2 65 34 66 1 1.0758e+02 3.2970e+02 ; HAD1 - CAD - HAD2 [ dihedrals ] ; propers ; for gromacs 4.5 or higher, using funct 9 ; i j k l func phase kd pn 1 5 6 7 9 180.00 16.73600 2 ; CHA- C1A- C2A- C3A 1 5 6 10 9 180.00 16.73600 2 ; CHA- C1A- C2A- CAA 1 5 39 8 9 180.00 19.87400 2 ; CHA- C1A- NA- C4A 1 5 39 73 9 0.00 0.00000 0 ; CHA- C1A- NA- FE 1 32 31 30 9 180.00 16.73600 2 ; CHA- C4D- C3D- C2D 1 32 31 34 9 180.00 16.73600 2 ; CHA- C4D- C3D- CAD 1 32 42 29 9 180.00 19.87400 2 ; CHA- C4D- ND- C1D 1 32 42 73 9 0.00 0.00000 0 ; CHA- C4D- ND- FE 2 8 7 6 9 180.00 16.73600 2 ; CHB- C4A- C3A- C2A 2 8 7 9 9 180.00 16.73600 2 ; CHB- C4A- C3A- CMA 2 8 39 5 9 180.00 19.87400 2 ; CHB- C4A- NA- C1A 2 8 39 73 9 0.00 0.00000 0 ; CHB- C4A- NA- FE 2 15 16 17 9 180.00 16.73600 2 ; CHB- C1B- C2B- C3B 2 15 16 19 9 180.00 16.73600 2 ; CHB- C1B- C2B- CMB 2 15 40 18 9 180.00 19.87400 2 ; CHB- C1B- NB- C4B 2 15 40 73 9 0.00 0.00000 0 ; CHB- C1B- NB- FE 3 18 17 16 9 180.00 16.73600 2 ; CHC- C4B- C3B- C2B 3 18 17 20 9 180.00 16.73600 2 ; CHC- C4B- C3B- CAB 3 18 40 15 9 180.00 19.87400 2 ; CHC- C4B- NB- C1B 3 18 40 73 9 0.00 0.00000 0 ; CHC- C4B- NB- FE 3 22 23 24 9 180.00 16.73600 2 ; CHC- C1C- C2C- C3C 3 22 23 26 9 180.00 16.73600 2 ; CHC- C1C- C2C- CMC 3 22 41 25 9 180.00 19.87400 2 ; CHC- C1C- NC- C4C 3 22 41 73 9 0.00 0.00000 0 ; CHC- C1C- NC- FE 4 25 24 23 9 180.00 16.73600 2 ; CHD- C4C- C3C- C2C 4 25 24 27 9 180.00 16.73600 2 ; CHD- C4C- C3C- CAC 4 25 41 22 9 180.00 19.87400 2 ; CHD- C4C- NC- C1C 4 25 41 73 9 0.00 0.00000 0 ; CHD- C4C- NC- FE 4 29 30 31 9 180.00 16.73600 2 ; CHD- C1D- C2D- C3D 4 29 30 33 9 180.00 16.73600 2 ; CHD- C1D- C2D- CMD 4 29 42 32 9 180.00 19.87400 2 ; CHD- C1D- ND- C4D 4 29 42 73 9 0.00 0.00000 0 ; CHD- C1D- ND- FE 5 1 32 31 9 180.00 27.82360 2 ; C1A- CHA- C4D- C3D 5 1 32 42 9 180.00 27.82360 2 ; C1A- CHA- C4D- ND 5 6 7 8 9 180.00 16.73600 2 ; C1A- C2A- C3A- C4A 5 6 7 9 9 180.00 16.73600 2 ; C1A- C2A- C3A- CMA 5 6 10 11 9 0.00 0.00000 0 ; C1A- C2A- CAA- CBA 5 6 10 61 9 0.00 0.00000 0 ; C1A- C2A- CAA- HAA1 5 6 10 62 9 0.00 0.00000 0 ; C1A- C2A- CAA- HAA2 5 39 8 7 9 180.00 19.87400 2 ; C1A- NA- C4A- C3A 5 39 73 40 9 0.00 0.00000 0 ; C1A- NA- FE- NB 5 39 73 41 9 0.00 0.00000 0 ; C1A- NA- FE- NC 5 39 73 42 9 0.00 0.00000 0 ; C1A- NA- FE- ND 6 5 39 8 9 180.00 19.87400 2 ; C2A- C1A- NA- C4A 6 5 39 73 9 0.00 0.00000 0 ; C2A- C1A- NA- FE 6 7 8 39 9 180.00 16.73600 2 ; C2A- C3A- C4A- NA 6 7 9 43 9 0.00 0.00000 0 ; C2A- C3A- CMA- HMA1 6 7 9 44 9 0.00 0.00000 0 ; C2A- C3A- CMA- HMA2 6 7 9 45 9 0.00 0.00000 0 ; C2A- C3A- CMA- HMA3 6 10 11 12 9 0.00 0.65084 3 ; C2A- CAA- CBA- CGA 6 10 11 59 9 0.00 0.65084 3 ; C2A- CAA- CBA- HBA1 6 10 11 60 9 0.00 0.65084 3 ; C2A- CAA- CBA- HBA2 7 6 5 39 9 180.00 16.73600 2 ; C3A- C2A- C1A- NA 7 6 10 11 9 0.00 0.00000 0 ; C3A- C2A- CAA- CBA 7 6 10 61 9 0.00 0.00000 0 ; C3A- C2A- CAA- HAA1 7 6 10 62 9 0.00 0.00000 0 ; C3A- C2A- CAA- HAA2 7 8 2 15 9 180.00 27.82360 2 ; C3A- C4A- CHB- C1B 7 8 2 68 9 180.00 27.82360 2 ; C3A- C4A- CHB- HHB 7 8 39 73 9 0.00 0.00000 0 ; C3A- C4A- NA- FE 8 2 15 16 9 180.00 4.18400 2 ; C4A- CHB- C1B- C2B 8 2 15 40 9 180.00 4.18400 2 ; C4A- CHB- C1B- NB 8 7 6 10 9 180.00 16.73600 2 ; C4A- C3A- C2A- CAA 8 7 9 43 9 0.00 0.00000 0 ; C4A- C3A- CMA- HMA1 8 7 9 44 9 0.00 0.00000 0 ; C4A- C3A- CMA- HMA2 8 7 9 45 9 0.00 0.00000 0 ; C4A- C3A- CMA- HMA3 8 39 73 40 9 0.00 0.00000 0 ; C4A- NA- FE- NB 8 39 73 41 9 0.00 0.00000 0 ; C4A- NA- FE- NC 8 39 73 42 9 0.00 0.00000 0 ; C4A- NA- FE- ND 9 7 6 10 9 180.00 16.73600 2 ; CMA- C3A- C2A- CAA 9 7 8 39 9 180.00 16.73600 2 ; CMA- C3A- C4A- NA 10 6 5 39 9 180.00 16.73600 2 ; CAA- C2A- C1A- NA 10 11 12 13 9 180.00 0.00000 2 ; CAA- CBA- CGA- O1A 10 11 12 14 9 180.00 0.00000 2 ; CAA- CBA- CGA- O2A 12 11 10 61 9 0.00 0.65084 3 ; CGA- CBA- CAA- HAA1 12 11 10 62 9 0.00 0.65084 3 ; CGA- CBA- CAA- HAA2 13 12 11 59 9 0.00 0.00000 0 ; O1A- CGA- CBA- HBA1 13 12 11 59 9 0.00 3.34720 1 ; O1A- CGA- CBA- HBA1 13 12 11 59 9 180.00 0.33472 3 ; O1A- CGA- CBA- HBA1 13 12 11 60 9 0.00 0.00000 0 ; O1A- CGA- CBA- HBA2 13 12 11 60 9 0.00 3.34720 1 ; O1A- CGA- CBA- HBA2 13 12 11 60 9 180.00 0.33472 3 ; O1A- CGA- CBA- HBA2 14 12 11 59 9 0.00 0.00000 0 ; O2A- CGA- CBA- HBA1 14 12 11 59 9 0.00 3.34720 1 ; O2A- CGA- CBA- HBA1 14 12 11 59 9 180.00 0.33472 3 ; O2A- CGA- CBA- HBA1 14 12 11 60 9 0.00 0.00000 0 ; O2A- CGA- CBA- HBA2 14 12 11 60 9 0.00 3.34720 1 ; O2A- CGA- CBA- HBA2 14 12 11 60 9 180.00 0.33472 3 ; O2A- CGA- CBA- HBA2 15 2 8 39 9 180.00 27.82360 2 ; C1B- CHB- C4A- NA 15 16 17 18 9 180.00 16.73600 2 ; C1B- C2B- C3B- C4B 15 16 17 20 9 180.00 16.73600 2 ; C1B- C2B- C3B- CAB 15 16 19 46 9 0.00 0.00000 0 ; C1B- C2B- CMB- HMB1 15 16 19 47 9 0.00 0.00000 0 ; C1B- C2B- CMB- HMB2 15 16 19 48 9 0.00 0.00000 0 ; C1B- C2B- CMB- HMB3 15 40 18 17 9 180.00 19.87400 2 ; C1B- NB- C4B- C3B 15 40 73 39 9 0.00 0.00000 0 ; C1B- NB- FE- NA 15 40 73 41 9 0.00 0.00000 0 ; C1B- NB- FE- NC 15 40 73 42 9 0.00 0.00000 0 ; C1B- NB- FE- ND 16 15 2 68 9 180.00 4.18400 2 ; C2B- C1B- CHB- HHB 16 15 40 18 9 180.00 19.87400 2 ; C2B- C1B- NB- C4B 16 15 40 73 9 0.00 0.00000 0 ; C2B- C1B- NB- FE 16 17 18 40 9 180.00 16.73600 2 ; C2B- C3B- C4B- NB 16 17 20 21 9 180.00 4.18400 2 ; C2B- C3B- CAB- CBB 16 17 20 71 9 180.00 4.18400 2 ; C2B- C3B- CAB- HAB 17 16 15 40 9 180.00 16.73600 2 ; C3B- C2B- C1B- NB 17 16 19 46 9 0.00 0.00000 0 ; C3B- C2B- CMB- HMB1 17 16 19 47 9 0.00 0.00000 0 ; C3B- C2B- CMB- HMB2 17 16 19 48 9 0.00 0.00000 0 ; C3B- C2B- CMB- HMB3 17 18 3 22 9 180.00 27.82360 2 ; C3B- C4B- CHC- C1C 17 18 3 69 9 180.00 27.82360 2 ; C3B- C4B- CHC- HHC 17 18 40 73 9 0.00 0.00000 0 ; C3B- C4B- NB- FE 17 20 21 55 9 180.00 27.82360 2 ; C3B- CAB- CBB- HBB1 17 20 21 56 9 180.00 27.82360 2 ; C3B- CAB- CBB- HBB2 18 3 22 23 9 180.00 4.18400 2 ; C4B- CHC- C1C- C2C 18 3 22 41 9 180.00 4.18400 2 ; C4B- CHC- C1C- NC 18 17 16 19 9 180.00 16.73600 2 ; C4B- C3B- C2B- CMB 18 17 20 21 9 180.00 4.18400 2 ; C4B- C3B- CAB- CBB 18 17 20 71 9 180.00 4.18400 2 ; C4B- C3B- CAB- HAB 18 40 73 39 9 0.00 0.00000 0 ; C4B- NB- FE- NA 18 40 73 41 9 0.00 0.00000 0 ; C4B- NB- FE- NC 18 40 73 42 9 0.00 0.00000 0 ; C4B- NB- FE- ND 19 16 15 40 9 180.00 16.73600 2 ; CMB- C2B- C1B- NB 19 16 17 20 9 180.00 16.73600 2 ; CMB- C2B- C3B- CAB 20 17 18 40 9 180.00 16.73600 2 ; CAB- C3B- C4B- NB 22 3 18 40 9 180.00 27.82360 2 ; C1C- CHC- C4B- NB 22 23 24 25 9 180.00 16.73600 2 ; C1C- C2C- C3C- C4C 22 23 24 27 9 180.00 16.73600 2 ; C1C- C2C- C3C- CAC 22 23 26 49 9 0.00 0.00000 0 ; C1C- C2C- CMC- HMC1 22 23 26 50 9 0.00 0.00000 0 ; C1C- C2C- CMC- HMC2 22 23 26 51 9 0.00 0.00000 0 ; C1C- C2C- CMC- HMC3 22 41 25 24 9 180.00 19.87400 2 ; C1C- NC- C4C- C3C 22 41 73 39 9 0.00 0.00000 0 ; C1C- NC- FE- NA 22 41 73 40 9 0.00 0.00000 0 ; C1C- NC- FE- NB 22 41 73 42 9 0.00 0.00000 0 ; C1C- NC- FE- ND 23 22 3 69 9 180.00 4.18400 2 ; C2C- C1C- CHC- HHC 23 22 41 25 9 180.00 19.87400 2 ; C2C- C1C- NC- C4C 23 22 41 73 9 0.00 0.00000 0 ; C2C- C1C- NC- FE 23 24 25 41 9 180.00 16.73600 2 ; C2C- C3C- C4C- NC 23 24 27 28 9 180.00 4.18400 2 ; C2C- C3C- CAC- CBC 23 24 27 72 9 180.00 4.18400 2 ; C2C- C3C- CAC- HAC 24 23 22 41 9 180.00 16.73600 2 ; C3C- C2C- C1C- NC 24 23 26 49 9 0.00 0.00000 0 ; C3C- C2C- CMC- HMC1 24 23 26 50 9 0.00 0.00000 0 ; C3C- C2C- CMC- HMC2 24 23 26 51 9 0.00 0.00000 0 ; C3C- C2C- CMC- HMC3 24 25 4 29 9 180.00 27.82360 2 ; C3C- C4C- CHD- C1D 24 25 4 70 9 180.00 27.82360 2 ; C3C- C4C- CHD- HHD 24 25 41 73 9 0.00 0.00000 0 ; C3C- C4C- NC- FE 24 27 28 57 9 180.00 27.82360 2 ; C3C- CAC- CBC- HBC1 24 27 28 58 9 180.00 27.82360 2 ; C3C- CAC- CBC- HBC2 25 4 29 30 9 180.00 4.18400 2 ; C4C- CHD- C1D- C2D 25 4 29 42 9 180.00 4.18400 2 ; C4C- CHD- C1D- ND 25 24 23 26 9 180.00 16.73600 2 ; C4C- C3C- C2C- CMC 25 24 27 28 9 180.00 4.18400 2 ; C4C- C3C- CAC- CBC 25 24 27 72 9 180.00 4.18400 2 ; C4C- C3C- CAC- HAC 25 41 73 39 9 0.00 0.00000 0 ; C4C- NC- FE- NA 25 41 73 40 9 0.00 0.00000 0 ; C4C- NC- FE- NB 25 41 73 42 9 0.00 0.00000 0 ; C4C- NC- FE- ND 26 23 22 41 9 180.00 16.73600 2 ; CMC- C2C- C1C- NC 26 23 24 27 9 180.00 16.73600 2 ; CMC- C2C- C3C- CAC 27 24 25 41 9 180.00 16.73600 2 ; CAC- C3C- C4C- NC 29 4 25 41 9 180.00 27.82360 2 ; C1D- CHD- C4C- NC 29 30 31 32 9 180.00 16.73600 2 ; C1D- C2D- C3D- C4D 29 30 31 34 9 180.00 16.73600 2 ; C1D- C2D- C3D- CAD 29 30 33 52 9 0.00 0.00000 0 ; C1D- C2D- CMD- HMD1 29 30 33 53 9 0.00 0.00000 0 ; C1D- C2D- CMD- HMD2 29 30 33 54 9 0.00 0.00000 0 ; C1D- C2D- CMD- HMD3 29 42 32 31 9 180.00 19.87400 2 ; C1D- ND- C4D- C3D 29 42 73 39 9 0.00 0.00000 0 ; C1D- ND- FE- NA 29 42 73 40 9 0.00 0.00000 0 ; C1D- ND- FE- NB 29 42 73 41 9 0.00 0.00000 0 ; C1D- ND- FE- NC 30 29 4 70 9 180.00 4.18400 2 ; C2D- C1D- CHD- HHD 30 29 42 32 9 180.00 19.87400 2 ; C2D- C1D- ND- C4D 30 29 42 73 9 0.00 0.00000 0 ; C2D- C1D- ND- FE 30 31 32 42 9 180.00 16.73600 2 ; C2D- C3D- C4D- ND 30 31 34 35 9 0.00 0.00000 0 ; C2D- C3D- CAD- CBD 30 31 34 65 9 0.00 0.00000 0 ; C2D- C3D- CAD- HAD1 30 31 34 66 9 0.00 0.00000 0 ; C2D- C3D- CAD- HAD2 31 30 29 42 9 180.00 16.73600 2 ; C3D- C2D- C1D- ND 31 30 33 52 9 0.00 0.00000 0 ; C3D- C2D- CMD- HMD1 31 30 33 53 9 0.00 0.00000 0 ; C3D- C2D- CMD- HMD2 31 30 33 54 9 0.00 0.00000 0 ; C3D- C2D- CMD- HMD3 31 32 42 73 9 0.00 0.00000 0 ; C3D- C4D- ND- FE 31 34 35 36 9 0.00 0.65084 3 ; C3D- CAD- CBD- CGD 31 34 35 63 9 0.00 0.65084 3 ; C3D- CAD- CBD- HBD1 31 34 35 64 9 0.00 0.65084 3 ; C3D- CAD- CBD- HBD2 32 1 5 6 9 180.00 4.18400 2 ; C4D- CHA- C1A- C2A 32 1 5 39 9 180.00 4.18400 2 ; C4D- CHA- C1A- NA 32 31 30 33 9 180.00 16.73600 2 ; C4D- C3D- C2D- CMD 32 31 34 35 9 0.00 0.00000 0 ; C4D- C3D- CAD- CBD 32 31 34 65 9 0.00 0.00000 0 ; C4D- C3D- CAD- HAD1 32 31 34 66 9 0.00 0.00000 0 ; C4D- C3D- CAD- HAD2 32 42 73 39 9 0.00 0.00000 0 ; C4D- ND- FE- NA 32 42 73 40 9 0.00 0.00000 0 ; C4D- ND- FE- NB 32 42 73 41 9 0.00 0.00000 0 ; C4D- ND- FE- NC 33 30 29 42 9 180.00 16.73600 2 ; CMD- C2D- C1D- ND 33 30 31 34 9 180.00 16.73600 2 ; CMD- C2D- C3D- CAD 34 31 32 42 9 180.00 16.73600 2 ; CAD- C3D- C4D- ND 34 35 36 37 9 180.00 0.00000 2 ; CAD- CBD- CGD- O1D 34 35 36 38 9 180.00 0.00000 2 ; CAD- CBD- CGD- O2D 36 35 34 65 9 0.00 0.65084 3 ; CGD- CBD- CAD- HAD1 36 35 34 66 9 0.00 0.65084 3 ; CGD- CBD- CAD- HAD2 37 36 35 63 9 0.00 0.00000 0 ; O1D- CGD- CBD- HBD1 37 36 35 63 9 0.00 3.34720 1 ; O1D- CGD- CBD- HBD1 37 36 35 63 9 180.00 0.33472 3 ; O1D- CGD- CBD- HBD1 37 36 35 64 9 0.00 0.00000 0 ; O1D- CGD- CBD- HBD2 37 36 35 64 9 0.00 3.34720 1 ; O1D- CGD- CBD- HBD2 37 36 35 64 9 180.00 0.33472 3 ; O1D- CGD- CBD- HBD2 38 36 35 63 9 0.00 0.00000 0 ; O2D- CGD- CBD- HBD1 38 36 35 63 9 0.00 3.34720 1 ; O2D- CGD- CBD- HBD1 38 36 35 63 9 180.00 0.33472 3 ; O2D- CGD- CBD- HBD1 38 36 35 64 9 0.00 0.00000 0 ; O2D- CGD- CBD- HBD2 38 36 35 64 9 0.00 3.34720 1 ; O2D- CGD- CBD- HBD2 38 36 35 64 9 180.00 0.33472 3 ; O2D- CGD- CBD- HBD2 39 8 2 68 9 180.00 27.82360 2 ; NA- C4A- CHB- HHB 40 15 2 68 9 180.00 4.18400 2 ; NB- C1B- CHB- HHB 40 18 3 69 9 180.00 27.82360 2 ; NB- C4B- CHC- HHC 41 22 3 69 9 180.00 4.18400 2 ; NC- C1C- CHC- HHC 41 25 4 70 9 180.00 27.82360 2 ; NC- C4C- CHD- HHD 42 29 4 70 9 180.00 4.18400 2 ; ND- C1D- CHD- HHD 55 21 20 71 9 180.00 27.82360 2 ; HBB1- CBB- CAB- HAB 56 21 20 71 9 180.00 27.82360 2 ; HBB2- CBB- CAB- HAB 57 28 27 72 9 180.00 27.82360 2 ; HBC1- CBC- CAC- HAC 58 28 27 72 9 180.00 27.82360 2 ; HBC2- CBC- CAC- HAC 59 11 10 61 9 0.00 0.62760 3 ; HBA1- CBA- CAA- HAA1 59 11 10 62 9 0.00 0.62760 3 ; HBA1- CBA- CAA- HAA2 60 11 10 61 9 0.00 0.62760 3 ; HBA2- CBA- CAA- HAA1 60 11 10 62 9 0.00 0.62760 3 ; HBA2- CBA- CAA- HAA2 63 35 34 65 9 0.00 0.62760 3 ; HBD1- CBD- CAD- HAD1 63 35 34 66 9 0.00 0.62760 3 ; HBD1- CBD- CAD- HAD2 64 35 34 65 9 0.00 0.62760 3 ; HBD2- CBD- CAD- HAD1 64 35 34 66 9 0.00 0.62760 3 ; HBD2- CBD- CAD- HAD2 67 1 5 6 9 180.00 4.18400 2 ; HHA- CHA- C1A- C2A 67 1 5 39 9 180.00 4.18400 2 ; HHA- CHA- C1A- NA 67 1 32 31 9 180.00 27.82360 2 ; HHA- CHA- C4D- C3D 67 1 32 42 9 180.00 27.82360 2 ; HHA- CHA- C4D- ND [ dihedrals ] ; impropers ; treated as propers in GROMACS to use correct AMBER analytical function ; i j k l func phase kd pn 1 5 6 39 4 180.00 4.60240 2 ; CHA- C1A- C2A- NA 1 32 31 42 4 180.00 4.60240 2 ; CHA- C4D- C3D- ND 9 6 7 8 4 180.00 4.60240 2 ; CMA- C2A- C3A- C4A 10 5 6 7 4 180.00 4.60240 2 ; CAA- C1A- C2A- C3A 11 13 12 14 4 180.00 4.60240 2 ; CBA- O1A- CGA- O2A 15 8 2 68 4 180.00 4.60240 2 ; C1B- C4A- CHB- HHB 16 18 17 20 4 180.00 4.60240 2 ; C2B- C4B- C3B- CAB 19 15 16 17 4 180.00 4.60240 2 ; CMB- C1B- C2B- C3B 20 55 21 56 4 180.00 4.60240 2 ; CAB- HBB1- CBB- HBB2 21 17 20 71 4 180.00 4.60240 2 ; CBB- C3B- CAB- HAB 22 18 3 69 4 180.00 4.60240 2 ; C1C- C4B- CHC- HHC 23 25 24 27 4 180.00 4.60240 2 ; C2C- C4C- C3C- CAC 26 22 23 24 4 180.00 4.60240 2 ; CMC- C1C- C2C- C3C 27 57 28 58 4 180.00 4.60240 2 ; CAC- HBC1- CBC- HBC2 28 24 27 72 4 180.00 4.60240 2 ; CBC- C3C- CAC- HAC 29 25 4 70 4 180.00 4.60240 2 ; C1D- C4C- CHD- HHD 33 29 30 31 4 180.00 4.60240 2 ; CMD- C1D- C2D- C3D 34 30 31 32 4 180.00 4.60240 2 ; CAD- C2D- C3D- C4D 35 37 36 38 4 180.00 4.60240 2 ; CBD- O1D- CGD- O2D 39 7 8 2 4 180.00 4.60240 2 ; NA- C3A- C4A- CHB 40 16 15 2 4 180.00 4.60240 2 ; NB- C2B- C1B- CHB 40 17 18 3 4 180.00 4.60240 2 ; NB- C3B- C4B- CHC 41 23 22 3 4 180.00 4.60240 2 ; NC- C2C- C1C- CHC 41 24 25 4 4 180.00 4.60240 2 ; NC- C3C- C4C- CHD 42 30 29 4 4 180.00 4.60240 2 ; ND- C2D- C1D- CHD 67 1 32 5 4 180.00 4.60240 2 ; HHA- CHA- C4D- C1A ;[ system ] ; HEME_dry ;[ molecules ] ; Compound nmols ; HEME_dry 1