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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
KAF KAF 'N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(p' non-polymer 65 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KAF
#
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
KAF OAC O O 0.000 0.000 0.000 0.000
KAF CBE C C 0.000 -0.460 1.011 0.496
KAF CBG C CR6 0.000 0.447 2.063 1.002
KAF CAQ C CR16 0.000 1.829 1.901 0.912
KAF HAQ H H 0.000 2.243 1.000 0.475
KAF CAK C CR16 0.000 2.669 2.889 1.381
KAF HAK H H 0.000 3.742 2.767 1.304
KAF CAH C CR16 0.000 2.144 4.036 1.951
KAF HAH H H 0.000 2.808 4.807 2.322
KAF CAL C CR16 0.000 0.773 4.202 2.048
KAF HAL H H 0.000 0.368 5.101 2.494
KAF CAR C CR16 0.000 -0.078 3.223 1.577
KAF HAR H H 0.000 -1.150 3.354 1.653
KAF NBA N NH1 0.000 -1.795 1.171 0.584
KAF HNBA H H 0.000 -2.176 2.011 0.996
KAF CBL C CH1 0.000 -2.693 0.128 0.082
KAF HBL H H 0.000 -2.251 -0.338 -0.810
KAF CAX C CH2 0.000 -2.896 -0.934 1.165
KAF HAX H H 0.000 -3.635 -1.663 0.825
KAF HAXA H H 0.000 -3.254 -0.456 2.080
KAF CBF C CR6 0.000 -1.588 -1.631 1.438
KAF CAP C CR16 0.000 -0.732 -1.140 2.405
KAF HAP H H 0.000 -1.000 -0.252 2.965
KAF CAJ C CR16 0.000 0.466 -1.781 2.659
KAF HAJ H H 0.000 1.133 -1.401 3.422
KAF CAG C CR16 0.000 0.812 -2.909 1.938
KAF HAG H H 0.000 1.751 -3.410 2.134
KAF CAI C CR16 0.000 -0.042 -3.397 0.966
KAF HAI H H 0.000 0.229 -4.280 0.401
KAF CAO C CR16 0.000 -1.242 -2.757 0.716
KAF HAO H H 0.000 -1.911 -3.139 -0.046
KAF CBM C CT 0.000 -4.042 0.749 -0.282
KAF OAE O OH1 0.000 -3.839 1.819 -1.209
KAF HOAE H H 0.000 -3.415 1.476 -2.007
KAF OAF O OH1 0.000 -4.670 1.252 0.898
KAF HOAF H H 0.000 -4.807 0.527 1.523
KAF CAW C CH2 0.000 -4.937 -0.315 -0.922
KAF HAW H H 0.000 -5.091 -1.133 -0.215
KAF HAWA H H 0.000 -4.456 -0.701 -1.823
KAF CAV C CH2 0.000 -6.286 0.305 -1.287
KAF HAV H H 0.000 -6.130 1.124 -1.993
KAF HAVA H H 0.000 -6.765 0.691 -0.385
KAF CBC C C 0.000 -7.167 -0.742 -1.917
KAF OAA O O 0.000 -6.757 -1.874 -2.059
KAF N N NH1 0.000 -8.413 -0.421 -2.322
KAF HN H H 0.000 -8.756 0.522 -2.203
KAF CA C CH1 0.000 -9.270 -1.440 -2.934
KAF HA H H 0.000 -9.077 -2.413 -2.461
KAF C C C 0.000 -8.969 -1.530 -4.408
KAF OXT O OC -0.500 -8.096 -0.791 -4.914
KAF O O OC -0.500 -9.592 -2.343 -5.126
KAF CB C CH2 0.000 -10.738 -1.059 -2.735
KAF HB H H 0.000 -11.373 -1.770 -3.267
KAF HBA H H 0.000 -10.909 -0.055 -3.128
KAF CG C CR6 0.000 -11.070 -1.088 -1.265
KAF CD1 C CR16 0.000 -11.545 -2.251 -0.688
KAF HD1 H H 0.000 -11.678 -3.140 -1.292
KAF CD2 C CR16 0.000 -10.910 0.049 -0.497
KAF HD2 H H 0.000 -10.546 0.963 -0.952
KAF CE2 C CR16 0.000 -11.215 0.022 0.851
KAF HE2 H H 0.000 -11.086 0.912 1.454
KAF CZ C CR16 0.000 -11.685 -1.143 1.430
KAF HZ H H 0.000 -11.923 -1.165 2.486
KAF CE1 C CR16 0.000 -11.850 -2.279 0.660
KAF HE1 H H 0.000 -12.218 -3.191 1.114
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
KAF OAC n/a CBE START
KAF CBE OAC NBA .
KAF CBG CBE CAQ .
KAF CAQ CBG CAK .
KAF HAQ CAQ . .
KAF CAK CAQ CAH .
KAF HAK CAK . .
KAF CAH CAK CAL .
KAF HAH CAH . .
KAF CAL CAH CAR .
KAF HAL CAL . .
KAF CAR CAL HAR .
KAF HAR CAR . .
KAF NBA CBE CBL .
KAF HNBA NBA . .
KAF CBL NBA CBM .
KAF HBL CBL . .
KAF CAX CBL CBF .
KAF HAX CAX . .
KAF HAXA CAX . .
KAF CBF CAX CAP .
KAF CAP CBF CAJ .
KAF HAP CAP . .
KAF CAJ CAP CAG .
KAF HAJ CAJ . .
KAF CAG CAJ CAI .
KAF HAG CAG . .
KAF CAI CAG CAO .
KAF HAI CAI . .
KAF CAO CAI HAO .
KAF HAO CAO . .
KAF CBM CBL CAW .
KAF OAE CBM HOAE .
KAF HOAE OAE . .
KAF OAF CBM HOAF .
KAF HOAF OAF . .
KAF CAW CBM CAV .
KAF HAW CAW . .
KAF HAWA CAW . .
KAF CAV CAW CBC .
KAF HAV CAV . .
KAF HAVA CAV . .
KAF CBC CAV N .
KAF OAA CBC . .
KAF N CBC CA .
KAF HN N . .
KAF CA N CB .
KAF HA CA . .
KAF C CA O .
KAF OXT C . .
KAF O C . .
KAF CB CA CG .
KAF HB CB . .
KAF HBA CB . .
KAF CG CB CD2 .
KAF CD1 CG HD1 .
KAF HD1 CD1 . .
KAF CD2 CG CE2 .
KAF HD2 CD2 . .
KAF CE2 CD2 CZ .
KAF HE2 CE2 . .
KAF CZ CE2 CE1 .
KAF HZ CZ . .
KAF CE1 CZ HE1 .
KAF HE1 CE1 . END
KAF CD1 CE1 . ADD
KAF CBF CAO . ADD
KAF CBG CAR . 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
KAF CD1 CE1 double 1.390 0.020
KAF CD1 CG single 1.390 0.020
KAF HD1 CD1 single 1.083 0.020
KAF CE1 CZ single 1.390 0.020
KAF HE1 CE1 single 1.083 0.020
KAF CZ CE2 double 1.390 0.020
KAF HZ CZ single 1.083 0.020
KAF CE2 CD2 single 1.390 0.020
KAF HE2 CE2 single 1.083 0.020
KAF CD2 CG double 1.390 0.020
KAF HD2 CD2 single 1.083 0.020
KAF CG CB single 1.511 0.020
KAF CB CA single 1.524 0.020
KAF HB CB single 1.092 0.020
KAF HBA CB single 1.092 0.020
KAF C CA single 1.500 0.020
KAF CA N single 1.450 0.020
KAF HA CA single 1.099 0.020
KAF OXT C deloc 1.250 0.020
KAF O C deloc 1.250 0.020
KAF N CBC single 1.330 0.020
KAF HN N single 1.010 0.020
KAF OAA CBC double 1.220 0.020
KAF CBC CAV single 1.510 0.020
KAF CAV CAW single 1.524 0.020
KAF HAV CAV single 1.092 0.020
KAF HAVA CAV single 1.092 0.020
KAF CAW CBM single 1.524 0.020
KAF HAW CAW single 1.092 0.020
KAF HAWA CAW single 1.092 0.020
KAF OAE CBM single 1.432 0.020
KAF OAF CBM single 1.432 0.020
KAF CBM CBL single 1.524 0.020
KAF HOAE OAE single 0.967 0.020
KAF HOAF OAF single 0.967 0.020
KAF CAX CBL single 1.524 0.020
KAF CBL NBA single 1.450 0.020
KAF HBL CBL single 1.099 0.020
KAF CBF CAX single 1.511 0.020
KAF HAX CAX single 1.092 0.020
KAF HAXA CAX single 1.092 0.020
KAF CAP CBF double 1.390 0.020
KAF CBF CAO single 1.390 0.020
KAF CAO CAI double 1.390 0.020
KAF HAO CAO single 1.083 0.020
KAF CAI CAG single 1.390 0.020
KAF HAI CAI single 1.083 0.020
KAF CAG CAJ double 1.390 0.020
KAF HAG CAG single 1.083 0.020
KAF CAJ CAP single 1.390 0.020
KAF HAJ CAJ single 1.083 0.020
KAF HAP CAP single 1.083 0.020
KAF NBA CBE single 1.330 0.020
KAF HNBA NBA single 1.010 0.020
KAF CBE OAC double 1.220 0.020
KAF CBG CBE single 1.500 0.020
KAF CBG CAR double 1.390 0.020
KAF CAQ CBG single 1.390 0.020
KAF CAR CAL single 1.390 0.020
KAF HAR CAR single 1.083 0.020
KAF CAL CAH double 1.390 0.020
KAF HAL CAL single 1.083 0.020
KAF CAH CAK single 1.390 0.020
KAF HAH CAH single 1.083 0.020
KAF CAK CAQ double 1.390 0.020
KAF HAK CAK single 1.083 0.020
KAF HAQ CAQ single 1.083 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
KAF OAC CBE CBG 120.500 3.000
KAF OAC CBE NBA 123.000 3.000
KAF CBG CBE NBA 120.000 3.000
KAF CBE CBG CAQ 120.000 3.000
KAF CBE CBG CAR 120.000 3.000
KAF CAQ CBG CAR 120.000 3.000
KAF CBG CAQ HAQ 120.000 3.000
KAF CBG CAQ CAK 120.000 3.000
KAF HAQ CAQ CAK 120.000 3.000
KAF CAQ CAK HAK 120.000 3.000
KAF CAQ CAK CAH 120.000 3.000
KAF HAK CAK CAH 120.000 3.000
KAF CAK CAH HAH 120.000 3.000
KAF CAK CAH CAL 120.000 3.000
KAF HAH CAH CAL 120.000 3.000
KAF CAH CAL HAL 120.000 3.000
KAF CAH CAL CAR 120.000 3.000
KAF HAL CAL CAR 120.000 3.000
KAF CAL CAR HAR 120.000 3.000
KAF CAL CAR CBG 120.000 3.000
KAF HAR CAR CBG 120.000 3.000
KAF CBE NBA HNBA 120.000 3.000
KAF CBE NBA CBL 121.500 3.000
KAF HNBA NBA CBL 118.500 3.000
KAF NBA CBL HBL 108.550 3.000
KAF NBA CBL CAX 110.000 3.000
KAF NBA CBL CBM 110.000 3.000
KAF HBL CBL CAX 108.340 3.000
KAF HBL CBL CBM 108.340 3.000
KAF CAX CBL CBM 111.000 3.000
KAF CBL CAX HAX 109.470 3.000
KAF CBL CAX HAXA 109.470 3.000
KAF CBL CAX CBF 109.470 3.000
KAF HAX CAX HAXA 107.900 3.000
KAF HAX CAX CBF 109.470 3.000
KAF HAXA CAX CBF 109.470 3.000
KAF CAX CBF CAP 120.000 3.000
KAF CAX CBF CAO 120.000 3.000
KAF CAP CBF CAO 120.000 3.000
KAF CBF CAP HAP 120.000 3.000
KAF CBF CAP CAJ 120.000 3.000
KAF HAP CAP CAJ 120.000 3.000
KAF CAP CAJ HAJ 120.000 3.000
KAF CAP CAJ CAG 120.000 3.000
KAF HAJ CAJ CAG 120.000 3.000
KAF CAJ CAG HAG 120.000 3.000
KAF CAJ CAG CAI 120.000 3.000
KAF HAG CAG CAI 120.000 3.000
KAF CAG CAI HAI 120.000 3.000
KAF CAG CAI CAO 120.000 3.000
KAF HAI CAI CAO 120.000 3.000
KAF CAI CAO HAO 120.000 3.000
KAF CAI CAO CBF 120.000 3.000
KAF HAO CAO CBF 120.000 3.000
KAF CBL CBM OAE 109.470 3.000
KAF CBL CBM OAF 109.470 3.000
KAF CBL CBM CAW 111.000 3.000
KAF OAE CBM OAF 109.470 3.000
KAF OAE CBM CAW 109.470 3.000
KAF OAF CBM CAW 109.470 3.000
KAF CBM OAE HOAE 109.470 3.000
KAF CBM OAF HOAF 109.470 3.000
KAF CBM CAW HAW 109.470 3.000
KAF CBM CAW HAWA 109.470 3.000
KAF CBM CAW CAV 111.000 3.000
KAF HAW CAW HAWA 107.900 3.000
KAF HAW CAW CAV 109.470 3.000
KAF HAWA CAW CAV 109.470 3.000
KAF CAW CAV HAV 109.470 3.000
KAF CAW CAV HAVA 109.470 3.000
KAF CAW CAV CBC 109.470 3.000
KAF HAV CAV HAVA 107.900 3.000
KAF HAV CAV CBC 109.470 3.000
KAF HAVA CAV CBC 109.470 3.000
KAF CAV CBC OAA 120.500 3.000
KAF CAV CBC N 116.500 3.000
KAF OAA CBC N 123.000 3.000
KAF CBC N HN 120.000 3.000
KAF CBC N CA 121.500 3.000
KAF HN N CA 118.500 3.000
KAF N CA HA 108.550 3.000
KAF N CA C 111.600 3.000
KAF N CA CB 110.000 3.000
KAF HA CA C 108.810 3.000
KAF HA CA CB 108.340 3.000
KAF C CA CB 109.470 3.000
KAF CA C OXT 118.500 3.000
KAF CA C O 118.500 3.000
KAF OXT C O 123.000 3.000
KAF CA CB HB 109.470 3.000
KAF CA CB HBA 109.470 3.000
KAF CA CB CG 109.470 3.000
KAF HB CB HBA 107.900 3.000
KAF HB CB CG 109.470 3.000
KAF HBA CB CG 109.470 3.000
KAF CB CG CD1 120.000 3.000
KAF CB CG CD2 120.000 3.000
KAF CD1 CG CD2 120.000 3.000
KAF CG CD1 HD1 120.000 3.000
KAF CG CD1 CE1 120.000 3.000
KAF HD1 CD1 CE1 120.000 3.000
KAF CG CD2 HD2 120.000 3.000
KAF CG CD2 CE2 120.000 3.000
KAF HD2 CD2 CE2 120.000 3.000
KAF CD2 CE2 HE2 120.000 3.000
KAF CD2 CE2 CZ 120.000 3.000
KAF HE2 CE2 CZ 120.000 3.000
KAF CE2 CZ HZ 120.000 3.000
KAF CE2 CZ CE1 120.000 3.000
KAF HZ CZ CE1 120.000 3.000
KAF CZ CE1 HE1 120.000 3.000
KAF CZ CE1 CD1 120.000 3.000
KAF HE1 CE1 CD1 120.000 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
KAF var_1 OAC CBE CBG CAQ 0.035 20.000 1
KAF CONST_1 CBE CBG CAR CAL 180.000 0.000 0
KAF CONST_2 CBE CBG CAQ CAK 180.000 0.000 0
KAF CONST_3 CBG CAQ CAK CAH 0.000 0.000 0
KAF CONST_4 CAQ CAK CAH CAL 0.000 0.000 0
KAF CONST_5 CAK CAH CAL CAR 0.000 0.000 0
KAF CONST_6 CAH CAL CAR CBG 0.000 0.000 0
KAF CONST_7 OAC CBE NBA CBL 0.000 0.000 0
KAF var_2 CBE NBA CBL CBM -155.028 20.000 3
KAF var_3 NBA CBL CAX CBF -65.006 20.000 3
KAF var_4 CBL CAX CBF CAP 89.978 20.000 2
KAF CONST_8 CAX CBF CAO CAI 180.000 0.000 0
KAF CONST_9 CAX CBF CAP CAJ 180.000 0.000 0
KAF CONST_10 CBF CAP CAJ CAG 0.000 0.000 0
KAF CONST_11 CAP CAJ CAG CAI 0.000 0.000 0
KAF CONST_12 CAJ CAG CAI CAO 0.000 0.000 0
KAF CONST_13 CAG CAI CAO CBF 0.000 0.000 0
KAF var_5 NBA CBL CBM CAW 175.026 20.000 1
KAF var_6 CBL CBM OAE HOAE 59.938 20.000 1
KAF var_7 CBL CBM OAF HOAF -59.947 20.000 1
KAF var_8 CBL CBM CAW CAV -179.968 20.000 1
KAF var_9 CBM CAW CAV CBC 179.973 20.000 3
KAF var_10 CAW CAV CBC N 179.972 20.000 3
KAF CONST_14 CAV CBC N CA 180.000 0.000 0
KAF var_11 CBC N CA CB 155.012 20.000 3
KAF var_12 N CA C O 179.980 20.000 3
KAF var_13 N CA CB CG -64.970 20.000 3
KAF var_14 CA CB CG CD2 89.969 20.000 2
KAF CONST_15 CB CG CD1 CE1 180.000 0.000 0
KAF CONST_16 CG CD1 CE1 CZ 0.000 0.000 0
KAF CONST_17 CB CG CD2 CE2 180.000 0.000 0
KAF CONST_18 CG CD2 CE2 CZ 0.000 0.000 0
KAF CONST_19 CD2 CE2 CZ CE1 0.000 0.000 0
KAF CONST_20 CE2 CZ CE1 CD1 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
KAF chir_01 CA CB C N negativ
KAF chir_02 CBM CAW OAE OAF negativ
KAF chir_03 CBL CBM CAX NBA positiv
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
KAF plan-1 CD1 0.020
KAF plan-1 CE1 0.020
KAF plan-1 CG 0.020
KAF plan-1 HD1 0.020
KAF plan-1 CZ 0.020
KAF plan-1 CE2 0.020
KAF plan-1 CD2 0.020
KAF plan-1 HE1 0.020
KAF plan-1 HZ 0.020
KAF plan-1 HE2 0.020
KAF plan-1 HD2 0.020
KAF plan-1 CB 0.020
KAF plan-2 C 0.020
KAF plan-2 CA 0.020
KAF plan-2 O 0.020
KAF plan-2 OXT 0.020
KAF plan-3 N 0.020
KAF plan-3 CA 0.020
KAF plan-3 CBC 0.020
KAF plan-3 HN 0.020
KAF plan-4 CBC 0.020
KAF plan-4 N 0.020
KAF plan-4 OAA 0.020
KAF plan-4 CAV 0.020
KAF plan-4 HN 0.020
KAF plan-5 CBF 0.020
KAF plan-5 CAX 0.020
KAF plan-5 CAO 0.020
KAF plan-5 CAP 0.020
KAF plan-5 CAI 0.020
KAF plan-5 CAG 0.020
KAF plan-5 CAJ 0.020
KAF plan-5 HAO 0.020
KAF plan-5 HAI 0.020
KAF plan-5 HAG 0.020
KAF plan-5 HAJ 0.020
KAF plan-5 HAP 0.020
KAF plan-6 NBA 0.020
KAF plan-6 CBL 0.020
KAF plan-6 CBE 0.020
KAF plan-6 HNBA 0.020
KAF plan-7 CBE 0.020
KAF plan-7 NBA 0.020
KAF plan-7 OAC 0.020
KAF plan-7 CBG 0.020
KAF plan-7 HNBA 0.020
KAF plan-8 CBG 0.020
KAF plan-8 CBE 0.020
KAF plan-8 CAR 0.020
KAF plan-8 CAQ 0.020
KAF plan-8 CAL 0.020
KAF plan-8 CAH 0.020
KAF plan-8 CAK 0.020
KAF plan-8 HAR 0.020
KAF plan-8 HAL 0.020
KAF plan-8 HAH 0.020
KAF plan-8 HAK 0.020
KAF plan-8 HAQ 0.020
# ------------------------------------------------------
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