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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
VER VER 'IRON-OCTAETHYLPORPHYRIN ' non-polymer 64 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VER
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
VER O2D O OC -0.500 ******** ******** ********
VER CGD C C 0.000 ******** ******** ********
VER O1D O OC -0.500 ******** ******** ********
VER CBD C CH2 0.000 ******** ******** ********
VER HBD1 H H 0.000 ******** ******** ********
VER HBD2 H H 0.000 ******** ******** ********
VER CAD C CH2 0.000 ******** ******** ********
VER HAD1 H H 0.000 ******** ******** ********
VER HAD2 H H 0.000 ******** ******** ********
VER C3D C CR5 0.000 ******** ******** ********
VER C4D C CR5 0.000 ******** ******** ********
VER CHA C C1 0.000 ******** ******** ********
VER HHA H H 0.000 NaN NaN NaN
VER C2D C CR5 0.000 ******** ******** ********
VER CMD C CH3 0.000 ******** ******** ********
VER HMD3 H H 0.000 -999.635 ******** ********
VER HMD2 H H 0.000 ******** ******** ********
VER HMD1 H H 0.000 -999.002 ******** ********
VER C1D C CR5 0.000 ******** ******** ********
VER ND N NR5 0.000 ******** ******** ********
VER CHD C C1 0.000 ******** ******** ********
VER HHD H H 0.000 NaN NaN NaN
VER C4C C CR5 0.000 ******** ******** ********
VER NC N NR5 0.000 ******** ******** ********
VER FE FE FE 0.000 ******** ******** ********
VER C3C C CR5 0.000 ******** ******** ********
VER CAC C C1 0.000 ******** ******** ********
VER HAC H H 0.000 NaN NaN NaN
VER CBC C C2 0.000 ******** ******** ********
VER HBC2 H H 0.000 ******** ******** ********
VER HBC1 H H 0.000 -999.067 ******** ********
VER C2C C CR5 0.000 ******** ******** ********
VER CMC C CH3 0.000 ******** ******** ********
VER HMC3 H H 0.000 -999.635 ******** ********
VER HMC2 H H 0.000 ******** ******** ********
VER HMC1 H H 0.000 -999.002 ******** ********
VER C1C C CR5 0.000 ******** ******** ********
VER O O O2 1.000 ******** ******** ********
VER C4B C CR5 0.000 ******** ******** ********
VER NB N NR5 0.000 ******** ******** ********
VER C3B C CR5 0.000 ******** ******** ********
VER CAB C C1 0.000 ******** ******** ********
VER HAB H H 0.000 NaN NaN NaN
VER CBB C C2 0.000 ******** ******** ********
VER HBB2 H H 0.000 ******** ******** ********
VER HBB1 H H 0.000 -999.067 ******** ********
VER C2B C CR5 0.000 ******** ******** ********
VER CMB C CH3 0.000 ******** ******** ********
VER HMB3 H H 0.000 -999.635 ******** ********
VER HMB2 H H 0.000 ******** ******** ********
VER HMB1 H H 0.000 -999.002 ******** ********
VER C1B C CR5 0.000 ******** ******** ********
VER CHB C C1 0.000 ******** ******** ********
VER HHB H H 0.000 NaN NaN NaN
VER C4A C CR5 0.000 ******** ******** ********
VER NA N NR5 0.000 ******** ******** ********
VER C3A C CR5 0.000 ******** ******** ********
VER C1 C CH3 0.000 ******** ******** ********
VER H13 H H 0.000 -999.635 ******** ********
VER H12 H H 0.000 ******** ******** ********
VER H11 H H 0.000 -999.002 ******** ********
VER CMA C CR15 0.000 ******** ******** ********
VER HMA H H 0.000 NaN NaN NaN
VER C1A C CR5 0.000 ******** ******** ********
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
VER O2D n/a CGD START
VER CGD O2D CBD .
VER O1D CGD . .
VER CBD CGD CAD .
VER HBD1 CBD . .
VER HBD2 CBD . .
VER CAD CBD C3D .
VER HAD1 CAD . .
VER HAD2 CAD . .
VER C3D CAD C2D .
VER C4D C3D CHA .
VER CHA C4D HHA .
VER HHA CHA . .
VER C2D C3D C1D .
VER CMD C2D HMD1 .
VER HMD3 CMD . .
VER HMD2 CMD . .
VER HMD1 CMD . .
VER C1D C2D CHD .
VER ND C1D . .
VER CHD C1D C4C .
VER HHD CHD . .
VER C4C CHD C3C .
VER NC C4C FE .
VER FE NC . .
VER C3C C4C C2C .
VER CAC C3C CBC .
VER HAC CAC . .
VER CBC CAC HBC1 .
VER HBC2 CBC . .
VER HBC1 CBC . .
VER C2C C3C C1C .
VER CMC C2C HMC1 .
VER HMC3 CMC . .
VER HMC2 CMC . .
VER HMC1 CMC . .
VER C1C C2C O .
VER O C1C C4B .
VER C4B O C3B .
VER NB C4B . .
VER C3B C4B C2B .
VER CAB C3B CBB .
VER HAB CAB . .
VER CBB CAB HBB1 .
VER HBB2 CBB . .
VER HBB1 CBB . .
VER C2B C3B C1B .
VER CMB C2B HMB1 .
VER HMB3 CMB . .
VER HMB2 CMB . .
VER HMB1 CMB . .
VER C1B C2B CHB .
VER CHB C1B C4A .
VER HHB CHB . .
VER C4A CHB C3A .
VER NA C4A . .
VER C3A C4A CMA .
VER C1 C3A H11 .
VER H13 C1 . .
VER H12 C1 . .
VER H11 C1 . .
VER CMA C3A C1A .
VER HMA CMA . .
VER C1A CMA . END
VER FE NA . ADD
VER FE NB . ADD
VER FE ND . ADD
VER NA C1A . ADD
VER NB C1B . ADD
VER NC C1C . ADD
VER ND C4D . ADD
VER C1A CHA . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
VER FE NA single 2.090 0.020
VER FE NB single 2.090 0.020
VER FE NC single 2.090 0.020
VER FE ND single 2.090 0.020
VER NA C1A double 1.337 0.020
VER NA C4A single 1.337 0.020
VER NB C1B single 1.337 0.020
VER NB C4B single 1.337 0.020
VER NC C1C single 1.337 0.020
VER NC C4C double 1.337 0.020
VER ND C4D single 1.337 0.020
VER ND C1D single 1.337 0.020
VER C1A CHA single 1.483 0.020
VER C1A CMA single 1.387 0.020
VER CHA C4D double 1.483 0.020
VER HHA CHA single 1.077 0.020
VER C4D C3D single 1.490 0.020
VER CHB C1B single 1.483 0.020
VER C1B C2B double 1.490 0.020
VER C4A CHB double 1.483 0.020
VER HHB CHB single 1.077 0.020
VER C3A C4A single 1.490 0.020
VER O C1C double 1.370 0.020
VER C1C C2C single 1.490 0.020
VER C4B O single 1.370 0.020
VER C3B C4B double 1.490 0.020
VER CHD C1D double 1.483 0.020
VER C1D C2D single 1.490 0.020
VER C4C CHD single 1.483 0.020
VER HHD CHD single 1.077 0.020
VER C3C C4C single 1.490 0.020
VER CMA C3A double 1.387 0.020
VER C1 C3A single 1.506 0.020
VER HMA CMA single 1.083 0.020
VER CMB C2B single 1.506 0.020
VER C2B C3B single 1.490 0.020
VER HMB1 CMB single 1.059 0.020
VER HMB2 CMB single 1.059 0.020
VER HMB3 CMB single 1.059 0.020
VER CAB C3B single 1.483 0.020
VER CBB CAB double 1.320 0.020
VER HAB CAB single 1.077 0.020
VER HBB1 CBB single 1.077 0.020
VER HBB2 CBB single 1.077 0.020
VER CMC C2C single 1.506 0.020
VER C2C C3C double 1.490 0.020
VER HMC1 CMC single 1.059 0.020
VER HMC2 CMC single 1.059 0.020
VER HMC3 CMC single 1.059 0.020
VER CAC C3C single 1.483 0.020
VER CBC CAC double 1.320 0.020
VER HAC CAC single 1.077 0.020
VER HBC1 CBC single 1.077 0.020
VER HBC2 CBC single 1.077 0.020
VER CMD C2D single 1.506 0.020
VER C2D C3D double 1.490 0.020
VER HMD1 CMD single 1.059 0.020
VER HMD2 CMD single 1.059 0.020
VER HMD3 CMD single 1.059 0.020
VER C3D CAD single 1.510 0.020
VER CAD CBD single 1.524 0.020
VER HAD1 CAD single 1.092 0.020
VER HAD2 CAD single 1.092 0.020
VER CBD CGD single 1.510 0.020
VER HBD1 CBD single 1.092 0.020
VER HBD2 CBD single 1.092 0.020
VER O1D CGD deloc 1.250 0.020
VER CGD O2D deloc 1.250 0.020
VER H11 C1 single 1.059 0.020
VER H12 C1 single 1.059 0.020
VER H13 C1 single 1.059 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
VER O2D CGD O1D 123.000 3.000
VER O2D CGD CBD 118.500 3.000
VER O1D CGD CBD 118.500 3.000
VER CGD CBD HBD1 109.470 3.000
VER CGD CBD HBD2 109.470 3.000
VER CGD CBD CAD 109.470 3.000
VER HBD1 CBD HBD2 107.900 3.000
VER HBD1 CBD CAD 109.470 3.000
VER HBD2 CBD CAD 109.470 3.000
VER CBD CAD HAD1 109.470 3.000
VER CBD CAD HAD2 109.470 3.000
VER CBD CAD C3D 109.470 3.000
VER HAD1 CAD HAD2 107.900 3.000
VER HAD1 CAD C3D 109.470 3.000
VER HAD2 CAD C3D 109.470 3.000
VER CAD C3D C4D 126.000 3.000
VER CAD C3D C2D 126.000 3.000
VER C4D C3D C2D 108.000 3.000
VER C3D C4D CHA 117.000 3.000
VER C3D C4D ND 108.000 3.000
VER CHA C4D ND 108.000 3.000
VER C4D CHA HHA 120.000 3.000
VER C4D CHA C1A 120.000 3.000
VER HHA CHA C1A 120.000 3.000
VER C3D C2D CMD 126.000 3.000
VER C3D C2D C1D 108.000 3.000
VER CMD C2D C1D 126.000 3.000
VER C2D CMD HMD3 109.470 3.000
VER C2D CMD HMD2 109.470 3.000
VER C2D CMD HMD1 109.470 3.000
VER HMD3 CMD HMD2 109.470 3.000
VER HMD3 CMD HMD1 109.470 3.000
VER HMD2 CMD HMD1 109.470 3.000
VER C2D C1D ND 108.000 3.000
VER C2D C1D CHD 117.000 3.000
VER ND C1D CHD 108.000 3.000
VER C1D ND FE 126.000 3.000
VER C1D ND C4D 108.000 3.000
VER FE ND C4D 126.000 3.000
VER C1D CHD HHD 120.000 3.000
VER C1D CHD C4C 120.000 3.000
VER HHD CHD C4C 120.000 3.000
VER CHD C4C NC 108.000 3.000
VER CHD C4C C3C 117.000 3.000
VER NC C4C C3C 108.000 3.000
VER C4C NC FE 126.000 3.000
VER C4C NC C1C 108.000 3.000
VER FE NC C1C 126.000 3.000
VER NC FE NA 90.000 3.000
VER NC FE NB 90.000 3.000
VER NC FE ND 90.000 3.000
VER NA FE NB 90.000 3.000
VER NA FE ND 90.000 3.000
VER NB FE ND 90.000 3.000
VER C4C C3C CAC 117.000 3.000
VER C4C C3C C2C 108.000 3.000
VER CAC C3C C2C 117.000 3.000
VER C3C CAC HAC 120.000 3.000
VER C3C CAC CBC 120.000 3.000
VER HAC CAC CBC 120.000 3.000
VER CAC CBC HBC2 120.000 3.000
VER CAC CBC HBC1 120.000 3.000
VER HBC2 CBC HBC1 120.000 3.000
VER C3C C2C CMC 126.000 3.000
VER C3C C2C C1C 108.000 3.000
VER CMC C2C C1C 126.000 3.000
VER C2C CMC HMC3 109.470 3.000
VER C2C CMC HMC2 109.470 3.000
VER C2C CMC HMC1 109.470 3.000
VER HMC3 CMC HMC2 109.470 3.000
VER HMC3 CMC HMC1 109.470 3.000
VER HMC2 CMC HMC1 109.470 3.000
VER C2C C1C O 108.000 3.000
VER C2C C1C NC 108.000 3.000
VER O C1C NC 108.000 3.000
VER C1C O C4B 108.000 3.000
VER O C4B NB 108.000 3.000
VER O C4B C3B 108.000 3.000
VER NB C4B C3B 108.000 3.000
VER C4B NB FE 126.000 3.000
VER C4B NB C1B 108.000 3.000
VER FE NB C1B 126.000 3.000
VER C4B C3B CAB 117.000 3.000
VER C4B C3B C2B 108.000 3.000
VER CAB C3B C2B 117.000 3.000
VER C3B CAB HAB 120.000 3.000
VER C3B CAB CBB 120.000 3.000
VER HAB CAB CBB 120.000 3.000
VER CAB CBB HBB2 120.000 3.000
VER CAB CBB HBB1 120.000 3.000
VER HBB2 CBB HBB1 120.000 3.000
VER C3B C2B CMB 126.000 3.000
VER C3B C2B C1B 108.000 3.000
VER CMB C2B C1B 126.000 3.000
VER C2B CMB HMB3 109.470 3.000
VER C2B CMB HMB2 109.470 3.000
VER C2B CMB HMB1 109.470 3.000
VER HMB3 CMB HMB2 109.470 3.000
VER HMB3 CMB HMB1 109.470 3.000
VER HMB2 CMB HMB1 109.470 3.000
VER C2B C1B CHB 117.000 3.000
VER C2B C1B NB 108.000 3.000
VER CHB C1B NB 108.000 3.000
VER C1B CHB HHB 120.000 3.000
VER C1B CHB C4A 120.000 3.000
VER HHB CHB C4A 120.000 3.000
VER CHB C4A NA 108.000 3.000
VER CHB C4A C3A 117.000 3.000
VER NA C4A C3A 108.000 3.000
VER C4A NA FE 126.000 3.000
VER C4A NA C1A 108.000 3.000
VER FE NA C1A 126.000 3.000
VER C4A C3A C1 126.000 3.000
VER C4A C3A CMA 108.000 3.000
VER C1 C3A CMA 108.000 3.000
VER C3A C1 H13 109.470 3.000
VER C3A C1 H12 109.470 3.000
VER C3A C1 H11 109.470 3.000
VER H13 C1 H12 109.470 3.000
VER H13 C1 H11 109.470 3.000
VER H12 C1 H11 109.470 3.000
VER C3A CMA HMA 126.000 3.000
VER C3A CMA C1A 108.000 3.000
VER HMA CMA C1A 126.000 3.000
VER CMA C1A NA 108.000 3.000
VER CMA C1A CHA 108.000 3.000
VER NA C1A CHA 108.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
VER var_1 O2D CGD CBD CAD 0.000 20.000 3
VER var_2 CGD CBD CAD C3D 0.000 20.000 3
VER var_3 CBD CAD C3D C2D 0.000 20.000 2
VER CONST_1 CAD C3D C4D CHA 0.000 0.000 0
VER var_4 C3D C4D CHA C1A 0.000 20.000 1
VER CONST_2 CAD C3D C2D C1D 0.000 0.000 0
VER var_5 C3D C2D CMD HMD1 0.000 20.000 1
VER CONST_3 C3D C2D C1D CHD 0.000 0.000 0
VER CONST_4 C2D C1D ND FE 0.000 0.000 0
VER CONST_5 C1D ND C4D C3D 0.000 0.000 0
VER var_6 C2D C1D CHD C4C 0.000 20.000 1
VER var_7 C1D CHD C4C C3C 0.000 20.000 1
VER CONST_6 CHD C4C NC FE 0.000 0.000 0
VER CONST_7 C4C NC C1C C2C 0.000 0.000 0
VER var_8 C4C NC FE NA 0.000 20.000 1
VER var_9 NC FE NA C4A 0.000 20.000 1
VER var_10 NC FE NB C4B 0.000 20.000 1
VER var_11 NC FE ND C1D 0.000 20.000 1
VER CONST_8 CHD C4C C3C C2C 0.000 0.000 0
VER var_12 C4C C3C CAC CBC 0.000 20.000 1
VER CONST_9 C3C CAC CBC HBC1 0.000 0.000 0
VER CONST_10 C4C C3C C2C C1C 0.000 0.000 0
VER var_13 C3C C2C CMC HMC1 0.000 20.000 1
VER CONST_11 C3C C2C C1C O 0.000 0.000 0
VER var_14 C2C C1C O C4B 0.000 20.000 1
VER var_15 C1C O C4B C3B 0.000 20.000 1
VER CONST_12 O C4B NB FE 0.000 0.000 0
VER CONST_13 C4B NB C1B C2B 0.000 0.000 0
VER CONST_14 O C4B C3B C2B 0.000 0.000 0
VER var_16 C4B C3B CAB CBB 0.000 20.000 1
VER CONST_15 C3B CAB CBB HBB1 0.000 0.000 0
VER CONST_16 C4B C3B C2B C1B 0.000 0.000 0
VER var_17 C3B C2B CMB HMB1 0.000 20.000 1
VER CONST_17 C3B C2B C1B CHB 0.000 0.000 0
VER var_18 C2B C1B CHB C4A 0.000 20.000 1
VER var_19 C1B CHB C4A C3A 0.000 20.000 1
VER CONST_18 CHB C4A NA FE 0.000 0.000 0
VER CONST_19 C4A NA C1A CMA 0.000 0.000 0
VER CONST_20 CHB C4A C3A CMA 0.000 0.000 0
VER var_20 C4A C3A C1 H11 0.000 20.000 1
VER CONST_21 C4A C3A CMA C1A 0.000 0.000 0
VER CONST_22 C3A CMA C1A NA 0.000 0.000 0
VER var_21 CMA C1A CHA C4D 0.000 20.000 1
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
VER plan-1 NA 0.020
VER plan-1 FE 0.020
VER plan-1 C1A 0.020
VER plan-1 C4A 0.020
VER plan-1 C3A 0.020
VER plan-1 CMA 0.020
VER plan-1 CHA 0.020
VER plan-1 CHB 0.020
VER plan-1 C1 0.020
VER plan-1 HMA 0.020
VER plan-1 HHA 0.020
VER plan-1 HHB 0.020
VER plan-2 NB 0.020
VER plan-2 FE 0.020
VER plan-2 C1B 0.020
VER plan-2 C4B 0.020
VER plan-2 C2B 0.020
VER plan-2 C3B 0.020
VER plan-2 CHB 0.020
VER plan-2 O 0.020
VER plan-2 CMB 0.020
VER plan-2 CAB 0.020
VER plan-2 HHB 0.020
VER plan-2 HAB 0.020
VER plan-3 NC 0.020
VER plan-3 FE 0.020
VER plan-3 C1C 0.020
VER plan-3 C4C 0.020
VER plan-3 C2C 0.020
VER plan-3 C3C 0.020
VER plan-3 O 0.020
VER plan-3 CHD 0.020
VER plan-3 CMC 0.020
VER plan-3 CAC 0.020
VER plan-3 HHD 0.020
VER plan-3 HAC 0.020
VER plan-4 ND 0.020
VER plan-4 FE 0.020
VER plan-4 C4D 0.020
VER plan-4 C1D 0.020
VER plan-4 C2D 0.020
VER plan-4 C3D 0.020
VER plan-4 CHA 0.020
VER plan-4 CHD 0.020
VER plan-4 CMD 0.020
VER plan-4 CAD 0.020
VER plan-4 HHA 0.020
VER plan-4 HHD 0.020
VER plan-5 CHA 0.020
VER plan-5 C1A 0.020
VER plan-5 C4D 0.020
VER plan-5 HHA 0.020
VER plan-6 CHB 0.020
VER plan-6 C1B 0.020
VER plan-6 C4A 0.020
VER plan-6 HHB 0.020
VER plan-7 CHD 0.020
VER plan-7 C1D 0.020
VER plan-7 C4C 0.020
VER plan-7 HHD 0.020
VER plan-8 CAB 0.020
VER plan-8 C3B 0.020
VER plan-8 CBB 0.020
VER plan-8 HAB 0.020
VER plan-8 HBB1 0.020
VER plan-8 HBB2 0.020
VER plan-9 CAC 0.020
VER plan-9 C3C 0.020
VER plan-9 CBC 0.020
VER plan-9 HAC 0.020
VER plan-9 HBC1 0.020
VER plan-9 HBC2 0.020
VER plan-10 CGD 0.020
VER plan-10 CBD 0.020
VER plan-10 O1D 0.020
VER plan-10 O2D 0.020
# ------------------------------------------------------
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