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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
PD3 PD3 '1-{3-[(4-amino-1-cyclopentyl-1H-pyra' non-polymer 60 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PD3
#
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
PD3 FAC F F 0.000 0.000 0.000 0.000
PD3 CBJ C CT 0.000 0.322 -1.244 -0.554
PD3 FAD F F 0.000 1.257 -1.890 0.262
PD3 FAE F F 0.000 0.866 -1.060 -1.830
PD3 CBD C CR6 0.000 -0.924 -2.086 -0.657
PD3 CAN C CR16 0.000 -1.947 -1.917 0.255
PD3 HAN H H 0.000 -1.854 -1.180 1.043
PD3 CAK C CR16 0.000 -1.040 -3.027 -1.663
PD3 HAK H H 0.000 -0.237 -3.156 -2.378
PD3 CAG C CR16 0.000 -2.179 -3.805 -1.757
PD3 HAG H H 0.000 -2.266 -4.543 -2.545
PD3 CAJ C CR16 0.000 -3.207 -3.641 -0.849
PD3 HAJ H H 0.000 -4.099 -4.251 -0.923
PD3 CBC C CR6 0.000 -3.095 -2.693 0.159
PD3 NAX N NH1 0.000 -4.134 -2.525 1.082
PD3 HNAX H H 0.000 -3.923 -2.308 2.046
PD3 CAY C C 0.000 -5.416 -2.653 0.684
PD3 OAB O O 0.000 -5.667 -2.996 -0.455
PD3 NAW N NH1 0.000 -6.418 -2.402 1.549
PD3 HNAW H H 0.000 -6.211 -2.186 2.514
PD3 CBB C CR6 0.000 -7.746 -2.440 1.111
PD3 CAM C CR16 0.000 -8.677 -1.551 1.634
PD3 HAM H H 0.000 -8.377 -0.830 2.384
PD3 CAI C CR16 0.000 -8.136 -3.363 0.150
PD3 HAI H H 0.000 -7.412 -4.056 -0.262
PD3 CAF C CR16 0.000 -9.447 -3.398 -0.281
PD3 HAF H H 0.000 -9.753 -4.120 -1.028
PD3 CAH C CR16 0.000 -10.372 -2.512 0.241
PD3 HAH H H 0.000 -11.400 -2.541 -0.099
PD3 CAZ C CR6 0.000 -9.986 -1.588 1.194
PD3 CAS C CH2 0.000 -10.997 -0.623 1.760
PD3 HAS H H 0.000 -10.725 -0.374 2.788
PD3 HASA H H 0.000 -11.986 -1.086 1.749
PD3 CBE C CR5 0.000 -11.017 0.631 0.926
PD3 C5 C CR56 0.000 -11.912 0.904 -0.131
PD3 NAV N NRD5 0.000 -10.211 1.645 1.057
PD3 NBI N NR5 0.000 -10.525 2.624 0.106
PD3 CBH C CH1 0.000 -9.839 3.908 -0.064
PD3 HBH H H 0.000 -10.263 4.462 -0.913
PD3 CAR C CH2 0.000 -9.935 4.750 1.233
PD3 HAR H H 0.000 -9.833 4.145 2.137
PD3 HARA H H 0.000 -10.855 5.334 1.290
PD3 CAP C CH2 0.000 -8.721 5.705 1.110
PD3 HAP H H 0.000 -8.389 6.072 2.084
PD3 HAPA H H 0.000 -8.932 6.552 0.455
PD3 CAO C CH2 0.000 -7.614 4.831 0.483
PD3 HAOA H H 0.000 -6.964 4.413 1.255
PD3 HAO H H 0.000 -7.014 5.410 -0.222
PD3 CAQ C CH2 0.000 -8.326 3.689 -0.263
PD3 HAQA H H 0.000 -8.064 3.726 -1.323
PD3 HAQ H H 0.000 -8.013 2.729 0.154
PD3 C4 C CR56 0.000 -11.580 2.179 -0.632
PD3 N3 N NRD6 0.000 -12.287 2.673 -1.648
PD3 C2 C CR16 0.000 -13.277 1.985 -2.174
PD3 H2 H H 0.000 -13.830 2.418 -2.998
PD3 N1 N NRD6 0.000 -13.624 0.787 -1.737
PD3 C6 C CR6 0.000 -12.980 0.209 -0.730
PD3 NAA N NH2 0.000 -13.348 -1.044 -0.280
PD3 HNAB H H 0.000 -14.173 -1.503 -0.653
PD3 HNAA H H 0.000 -12.798 -1.519 0.428
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
PD3 FAC n/a CBJ START
PD3 CBJ FAC CBD .
PD3 FAD CBJ . .
PD3 FAE CBJ . .
PD3 CBD CBJ CAK .
PD3 CAN CBD HAN .
PD3 HAN CAN . .
PD3 CAK CBD CAG .
PD3 HAK CAK . .
PD3 CAG CAK CAJ .
PD3 HAG CAG . .
PD3 CAJ CAG CBC .
PD3 HAJ CAJ . .
PD3 CBC CAJ NAX .
PD3 NAX CBC CAY .
PD3 HNAX NAX . .
PD3 CAY NAX NAW .
PD3 OAB CAY . .
PD3 NAW CAY CBB .
PD3 HNAW NAW . .
PD3 CBB NAW CAI .
PD3 CAM CBB HAM .
PD3 HAM CAM . .
PD3 CAI CBB CAF .
PD3 HAI CAI . .
PD3 CAF CAI CAH .
PD3 HAF CAF . .
PD3 CAH CAF CAZ .
PD3 HAH CAH . .
PD3 CAZ CAH CAS .
PD3 CAS CAZ CBE .
PD3 HAS CAS . .
PD3 HASA CAS . .
PD3 CBE CAS NAV .
PD3 C5 CBE . .
PD3 NAV CBE NBI .
PD3 NBI NAV C4 .
PD3 CBH NBI CAQ .
PD3 HBH CBH . .
PD3 CAR CBH CAP .
PD3 HAR CAR . .
PD3 HARA CAR . .
PD3 CAP CAR CAO .
PD3 HAP CAP . .
PD3 HAPA CAP . .
PD3 CAO CAP HAO .
PD3 HAOA CAO . .
PD3 HAO CAO . .
PD3 CAQ CBH HAQ .
PD3 HAQA CAQ . .
PD3 HAQ CAQ . .
PD3 C4 NBI N3 .
PD3 N3 C4 C2 .
PD3 C2 N3 N1 .
PD3 H2 C2 . .
PD3 N1 C2 C6 .
PD3 C6 N1 NAA .
PD3 NAA C6 HNAA .
PD3 HNAB NAA . .
PD3 HNAA NAA . END
PD3 C4 C5 . ADD
PD3 C5 C6 . ADD
PD3 CAQ CAO . ADD
PD3 CAZ CAM . ADD
PD3 CBC CAN . 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
PD3 C4 C5 double 1.490 0.020
PD3 N3 C4 single 1.355 0.020
PD3 C4 NBI single 1.337 0.020
PD3 C5 C6 single 1.490 0.020
PD3 C5 CBE single 1.490 0.020
PD3 NAA C6 single 1.355 0.020
PD3 C6 N1 double 1.350 0.020
PD3 N1 C2 single 1.337 0.020
PD3 C2 N3 double 1.337 0.020
PD3 CAQ CBH single 1.524 0.020
PD3 CAQ CAO single 1.524 0.020
PD3 HAQ CAQ single 1.092 0.020
PD3 HAQA CAQ single 1.092 0.020
PD3 CAO CAP single 1.524 0.020
PD3 HAO CAO single 1.092 0.020
PD3 HAOA CAO single 1.092 0.020
PD3 CAP CAR single 1.524 0.020
PD3 HAP CAP single 1.092 0.020
PD3 HAPA CAP single 1.092 0.020
PD3 CAR CBH single 1.524 0.020
PD3 HAR CAR single 1.092 0.020
PD3 HARA CAR single 1.092 0.020
PD3 CBH NBI single 1.485 0.020
PD3 HBH CBH single 1.099 0.020
PD3 NBI NAV single 1.402 0.020
PD3 NAV CBE double 1.350 0.020
PD3 H2 C2 single 1.083 0.020
PD3 HNAA NAA single 1.010 0.020
PD3 HNAB NAA single 1.010 0.020
PD3 CBE CAS single 1.510 0.020
PD3 CAS CAZ single 1.511 0.020
PD3 HAS CAS single 1.092 0.020
PD3 HASA CAS single 1.092 0.020
PD3 CAZ CAH double 1.390 0.020
PD3 CAZ CAM single 1.390 0.020
PD3 CAM CBB double 1.390 0.020
PD3 HAM CAM single 1.083 0.020
PD3 CAH CAF single 1.390 0.020
PD3 HAH CAH single 1.083 0.020
PD3 CAF CAI double 1.390 0.020
PD3 HAF CAF single 1.083 0.020
PD3 CAI CBB single 1.390 0.020
PD3 HAI CAI single 1.083 0.020
PD3 CBB NAW single 1.350 0.020
PD3 NAW CAY single 1.330 0.020
PD3 HNAW NAW single 1.010 0.020
PD3 CAY NAX single 1.330 0.020
PD3 OAB CAY double 1.220 0.020
PD3 NAX CBC single 1.350 0.020
PD3 HNAX NAX single 1.010 0.020
PD3 CBC CAJ double 1.390 0.020
PD3 CBC CAN single 1.390 0.020
PD3 CAN CBD double 1.390 0.020
PD3 HAN CAN single 1.083 0.020
PD3 CAJ CAG single 1.390 0.020
PD3 HAJ CAJ single 1.083 0.020
PD3 CAG CAK double 1.390 0.020
PD3 HAG CAG single 1.083 0.020
PD3 CAK CBD single 1.390 0.020
PD3 HAK CAK single 1.083 0.020
PD3 CBD CBJ single 1.500 0.020
PD3 FAE CBJ single 1.320 0.020
PD3 FAD CBJ single 1.320 0.020
PD3 CBJ FAC single 1.320 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
PD3 FAC CBJ FAD 109.470 3.000
PD3 FAC CBJ FAE 109.470 3.000
PD3 FAC CBJ CBD 109.470 3.000
PD3 FAD CBJ FAE 109.470 3.000
PD3 FAD CBJ CBD 109.470 3.000
PD3 FAE CBJ CBD 109.470 3.000
PD3 CBJ CBD CAN 120.000 3.000
PD3 CBJ CBD CAK 120.000 3.000
PD3 CAN CBD CAK 120.000 3.000
PD3 CBD CAN HAN 120.000 3.000
PD3 CBD CAN CBC 120.000 3.000
PD3 HAN CAN CBC 120.000 3.000
PD3 CBD CAK HAK 120.000 3.000
PD3 CBD CAK CAG 120.000 3.000
PD3 HAK CAK CAG 120.000 3.000
PD3 CAK CAG HAG 120.000 3.000
PD3 CAK CAG CAJ 120.000 3.000
PD3 HAG CAG CAJ 120.000 3.000
PD3 CAG CAJ HAJ 120.000 3.000
PD3 CAG CAJ CBC 120.000 3.000
PD3 HAJ CAJ CBC 120.000 3.000
PD3 CAJ CBC NAX 120.000 3.000
PD3 CAJ CBC CAN 120.000 3.000
PD3 NAX CBC CAN 120.000 3.000
PD3 CBC NAX HNAX 120.000 3.000
PD3 CBC NAX CAY 120.000 3.000
PD3 HNAX NAX CAY 120.000 3.000
PD3 NAX CAY OAB 123.000 3.000
PD3 NAX CAY NAW 120.000 3.000
PD3 OAB CAY NAW 123.000 3.000
PD3 CAY NAW HNAW 120.000 3.000
PD3 CAY NAW CBB 120.000 3.000
PD3 HNAW NAW CBB 120.000 3.000
PD3 NAW CBB CAM 120.000 3.000
PD3 NAW CBB CAI 120.000 3.000
PD3 CAM CBB CAI 120.000 3.000
PD3 CBB CAM HAM 120.000 3.000
PD3 CBB CAM CAZ 120.000 3.000
PD3 HAM CAM CAZ 120.000 3.000
PD3 CBB CAI HAI 120.000 3.000
PD3 CBB CAI CAF 120.000 3.000
PD3 HAI CAI CAF 120.000 3.000
PD3 CAI CAF HAF 120.000 3.000
PD3 CAI CAF CAH 120.000 3.000
PD3 HAF CAF CAH 120.000 3.000
PD3 CAF CAH HAH 120.000 3.000
PD3 CAF CAH CAZ 120.000 3.000
PD3 HAH CAH CAZ 120.000 3.000
PD3 CAH CAZ CAS 120.000 3.000
PD3 CAH CAZ CAM 120.000 3.000
PD3 CAS CAZ CAM 120.000 3.000
PD3 CAZ CAS HAS 109.470 3.000
PD3 CAZ CAS HASA 109.470 3.000
PD3 CAZ CAS CBE 109.500 3.000
PD3 HAS CAS HASA 107.900 3.000
PD3 HAS CAS CBE 109.470 3.000
PD3 HASA CAS CBE 109.470 3.000
PD3 CAS CBE C5 126.000 3.000
PD3 CAS CBE NAV 126.000 3.000
PD3 C5 CBE NAV 108.000 3.000
PD3 CBE C5 C4 108.000 3.000
PD3 CBE C5 C6 132.000 3.000
PD3 C4 C5 C6 120.000 3.000
PD3 CBE NAV NBI 108.000 3.000
PD3 NAV NBI CBH 108.000 3.000
PD3 NAV NBI C4 108.000 3.000
PD3 CBH NBI C4 126.000 3.000
PD3 NBI CBH HBH 109.470 3.000
PD3 NBI CBH CAR 109.470 3.000
PD3 NBI CBH CAQ 109.470 3.000
PD3 HBH CBH CAR 108.340 3.000
PD3 HBH CBH CAQ 108.340 3.000
PD3 CAR CBH CAQ 109.470 3.000
PD3 CBH CAR HAR 109.470 3.000
PD3 CBH CAR HARA 109.470 3.000
PD3 CBH CAR CAP 111.000 3.000
PD3 HAR CAR HARA 107.900 3.000
PD3 HAR CAR CAP 109.470 3.000
PD3 HARA CAR CAP 109.470 3.000
PD3 CAR CAP HAP 109.470 3.000
PD3 CAR CAP HAPA 109.470 3.000
PD3 CAR CAP CAO 111.000 3.000
PD3 HAP CAP HAPA 107.900 3.000
PD3 HAP CAP CAO 109.470 3.000
PD3 HAPA CAP CAO 109.470 3.000
PD3 CAP CAO HAOA 109.470 3.000
PD3 CAP CAO HAO 109.470 3.000
PD3 CAP CAO CAQ 111.000 3.000
PD3 HAOA CAO HAO 107.900 3.000
PD3 HAOA CAO CAQ 109.470 3.000
PD3 HAO CAO CAQ 109.470 3.000
PD3 CBH CAQ HAQA 109.470 3.000
PD3 CBH CAQ HAQ 109.470 3.000
PD3 CBH CAQ CAO 111.000 3.000
PD3 HAQA CAQ HAQ 107.900 3.000
PD3 HAQA CAQ CAO 109.470 3.000
PD3 HAQ CAQ CAO 109.470 3.000
PD3 NBI C4 N3 132.000 3.000
PD3 NBI C4 C5 108.000 3.000
PD3 N3 C4 C5 120.000 3.000
PD3 C4 N3 C2 120.000 3.000
PD3 N3 C2 H2 120.000 3.000
PD3 N3 C2 N1 120.000 3.000
PD3 H2 C2 N1 120.000 3.000
PD3 C2 N1 C6 120.000 3.000
PD3 N1 C6 NAA 120.000 3.000
PD3 N1 C6 C5 120.000 3.000
PD3 NAA C6 C5 120.000 3.000
PD3 C6 NAA HNAB 120.000 3.000
PD3 C6 NAA HNAA 120.000 3.000
PD3 HNAB NAA HNAA 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
PD3 var_1 FAC CBJ CBD CAK 150.023 20.000 1
PD3 CONST_1 CBJ CBD CAN CBC 180.000 0.000 0
PD3 CONST_2 CBJ CBD CAK CAG 180.000 0.000 0
PD3 CONST_3 CBD CAK CAG CAJ 0.000 0.000 0
PD3 CONST_4 CAK CAG CAJ CBC 0.000 0.000 0
PD3 CONST_5 CAG CAJ CBC NAX 180.000 0.000 0
PD3 CONST_6 CAJ CBC CAN CBD 0.000 0.000 0
PD3 var_2 CAJ CBC NAX CAY -36.046 20.000 1
PD3 CONST_7 CBC NAX CAY NAW 180.000 0.000 0
PD3 CONST_8 NAX CAY NAW CBB 180.000 0.000 0
PD3 var_3 CAY NAW CBB CAI 35.487 20.000 1
PD3 CONST_9 NAW CBB CAM CAZ 180.000 0.000 0
PD3 CONST_10 NAW CBB CAI CAF 180.000 0.000 0
PD3 CONST_11 CBB CAI CAF CAH 0.000 0.000 0
PD3 CONST_12 CAI CAF CAH CAZ 0.000 0.000 0
PD3 CONST_13 CAF CAH CAZ CAS 180.000 0.000 0
PD3 CONST_14 CAH CAZ CAM CBB 0.000 0.000 0
PD3 var_4 CAH CAZ CAS CBE -90.299 20.000 2
PD3 var_5 CAZ CAS CBE NAV -84.448 20.000 2
PD3 CONST_15 CAS CBE C5 C4 180.000 0.000 0
PD3 CONST_16 CBE C5 C6 N1 180.000 0.000 0
PD3 CONST_17 CAS CBE NAV NBI 180.000 0.000 0
PD3 CONST_18 CBE NAV NBI C4 0.000 0.000 0
PD3 var_6 NAV NBI CBH CAQ 54.877 20.000 1
PD3 var_7 NBI CBH CAR CAP 150.000 20.000 3
PD3 var_8 CBH CAR CAP CAO -30.000 20.000 3
PD3 var_9 CAR CAP CAO CAQ 30.000 20.000 3
PD3 var_10 NBI CBH CAQ CAO -150.000 20.000 3
PD3 var_11 CBH CAQ CAO CAP 0.000 20.000 3
PD3 CONST_19 NAV NBI C4 N3 180.000 0.000 0
PD3 CONST_20 NBI C4 C5 CBE 0.000 0.000 0
PD3 CONST_21 NBI C4 N3 C2 180.000 0.000 0
PD3 CONST_22 C4 N3 C2 N1 0.000 0.000 0
PD3 CONST_23 N3 C2 N1 C6 0.000 0.000 0
PD3 CONST_24 C2 N1 C6 NAA 180.000 0.000 0
PD3 CONST_25 N1 C6 NAA HNAA 174.021 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
PD3 chir_01 CBH CAQ CAR NBI positiv
PD3 chir_02 CBJ CBD FAD FAE negativ
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
PD3 plan-1 C4 0.020
PD3 plan-1 C5 0.020
PD3 plan-1 N3 0.020
PD3 plan-1 NBI 0.020
PD3 plan-1 NAV 0.020
PD3 plan-1 CBE 0.020
PD3 plan-1 C6 0.020
PD3 plan-1 N1 0.020
PD3 plan-1 NAA 0.020
PD3 plan-1 C2 0.020
PD3 plan-1 CBH 0.020
PD3 plan-1 H2 0.020
PD3 plan-1 CAS 0.020
PD3 plan-1 HNAB 0.020
PD3 plan-1 HNAA 0.020
PD3 plan-2 NAA 0.020
PD3 plan-2 C6 0.020
PD3 plan-2 HNAA 0.020
PD3 plan-2 HNAB 0.020
PD3 plan-3 CAZ 0.020
PD3 plan-3 CAS 0.020
PD3 plan-3 CAM 0.020
PD3 plan-3 CAH 0.020
PD3 plan-3 CAF 0.020
PD3 plan-3 CAI 0.020
PD3 plan-3 CBB 0.020
PD3 plan-3 HAM 0.020
PD3 plan-3 HAH 0.020
PD3 plan-3 HAF 0.020
PD3 plan-3 HAI 0.020
PD3 plan-3 NAW 0.020
PD3 plan-3 HNAW 0.020
PD3 plan-4 NAW 0.020
PD3 plan-4 CBB 0.020
PD3 plan-4 CAY 0.020
PD3 plan-4 HNAW 0.020
PD3 plan-5 CAY 0.020
PD3 plan-5 NAW 0.020
PD3 plan-5 OAB 0.020
PD3 plan-5 NAX 0.020
PD3 plan-5 HNAW 0.020
PD3 plan-5 HNAX 0.020
PD3 plan-6 NAX 0.020
PD3 plan-6 CAY 0.020
PD3 plan-6 CBC 0.020
PD3 plan-6 HNAX 0.020
PD3 plan-7 CBC 0.020
PD3 plan-7 NAX 0.020
PD3 plan-7 CAN 0.020
PD3 plan-7 CAJ 0.020
PD3 plan-7 CAG 0.020
PD3 plan-7 CAK 0.020
PD3 plan-7 CBD 0.020
PD3 plan-7 HAN 0.020
PD3 plan-7 HAJ 0.020
PD3 plan-7 HAG 0.020
PD3 plan-7 HAK 0.020
PD3 plan-7 CBJ 0.020
PD3 plan-7 HNAX 0.020
# ------------------------------------------------------
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