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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
WP7 WP7 '(4S)-6-CHLORO-3-{2-[4-(FURAN-2-YLCAR' non-polymer 60 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_WP7
#
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
WP7 OAI O O 0.000 0.000 0.000 0.000
WP7 CAT C C 0.000 -0.703 0.451 0.885
WP7 CAU C CR5 0.000 -0.246 1.603 1.670
WP7 OAV O O2 0.000 -0.863 2.121 2.752
WP7 CAW C CR15 0.000 -0.158 3.164 3.209
WP7 HAW H H 0.000 -0.413 3.769 4.071
WP7 CBG C CR15 0.000 0.923 3.338 2.418
WP7 HBG H H 0.000 1.684 4.101 2.526
WP7 CBF C CR15 0.000 0.877 2.343 1.429
WP7 HBF H H 0.000 1.592 2.191 0.630
WP7 NAS N N 0.000 -1.900 -0.108 1.146
WP7 CAH C CH2 0.000 -2.729 0.368 2.264
WP7 HAH1 H H 0.000 -2.301 1.281 2.682
WP7 HAH2 H H 0.000 -2.779 -0.397 3.042
WP7 CAG C CH2 0.000 -4.138 0.656 1.737
WP7 HAG2 H H 0.000 -4.102 1.497 1.041
WP7 HAG1 H H 0.000 -4.796 0.906 2.573
WP7 CBE C CH2 0.000 -2.414 -1.211 0.319
WP7 HBE1 H H 0.000 -2.433 -2.135 0.901
WP7 HBE2 H H 0.000 -1.777 -1.347 -0.557
WP7 CBD C CH2 0.000 -3.837 -0.860 -0.132
WP7 HBD1 H H 0.000 -4.275 -1.713 -0.654
WP7 HBD2 H H 0.000 -3.805 0.000 -0.804
WP7 NAR N NT 0.000 -4.653 -0.532 1.046
WP7 CAQ C CH2 0.000 -6.064 -0.358 0.676
WP7 HAQ1 H H 0.000 -6.141 0.385 -0.121
WP7 HAQ2 H H 0.000 -6.628 -0.017 1.546
WP7 CAP C CH2 0.000 -6.633 -1.692 0.188
WP7 HAP1 H H 0.000 -6.554 -2.434 0.985
WP7 HAP2 H H 0.000 -6.066 -2.033 -0.682
WP7 NAO N NR6 0.000 -8.040 -1.517 -0.181
WP7 CAN C CH1 0.000 -8.415 -1.142 -1.554
WP7 HAN H H 0.000 -7.548 -0.707 -2.071
WP7 CAE C CR6 0.000 -8.899 -2.358 -2.302
WP7 CAF C CR16 0.000 -9.666 -3.307 -1.653
WP7 HAF H H 0.000 -9.918 -3.178 -0.608
WP7 CAC C CR16 0.000 -10.111 -4.423 -2.339
WP7 HAC H H 0.000 -10.713 -5.166 -1.831
WP7 CAB C CR16 0.000 -9.786 -4.588 -3.673
WP7 HAB H H 0.000 -10.135 -5.462 -4.210
WP7 CAA C CR16 0.000 -9.018 -3.640 -4.320
WP7 HAA H H 0.000 -8.763 -3.770 -5.365
WP7 CAD C CR16 0.000 -8.574 -2.524 -3.634
WP7 HAD H H 0.000 -7.971 -1.781 -4.142
WP7 CBB C CR6 0.000 -9.033 -1.699 0.745
WP7 CBC C CH3 0.000 -8.839 -2.691 1.862
WP7 HBC3 H H 0.000 -8.684 -3.656 1.455
WP7 HBC2 H H 0.000 -7.996 -2.412 2.440
WP7 HBC1 H H 0.000 -9.701 -2.702 2.478
WP7 NBA N NRD6 0.000 -10.142 -1.025 0.667
WP7 CAZ C CR66 0.000 -10.349 -0.116 -0.338
WP7 CAM C CR66 0.000 -9.523 -0.122 -1.465
WP7 CAY C CR16 0.000 -11.378 0.820 -0.245
WP7 HAY H H 0.000 -12.024 0.831 0.624
WP7 CAX C CR16 0.000 -11.571 1.732 -1.262
WP7 HAX H H 0.000 -12.370 2.459 -1.190
WP7 CAK C CR6 0.000 -10.747 1.720 -2.375
WP7 CLA CL CL 0.000 -10.998 2.872 -3.649
WP7 CAL C CR16 0.000 -9.723 0.793 -2.474
WP7 HAL H H 0.000 -9.079 0.788 -3.346
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
WP7 OAI n/a CAT START
WP7 CAT OAI NAS .
WP7 CAU CAT OAV .
WP7 OAV CAU CAW .
WP7 CAW OAV CBG .
WP7 HAW CAW . .
WP7 CBG CAW CBF .
WP7 HBG CBG . .
WP7 CBF CBG HBF .
WP7 HBF CBF . .
WP7 NAS CAT CBE .
WP7 CAH NAS CAG .
WP7 HAH1 CAH . .
WP7 HAH2 CAH . .
WP7 CAG CAH HAG1 .
WP7 HAG2 CAG . .
WP7 HAG1 CAG . .
WP7 CBE NAS CBD .
WP7 HBE1 CBE . .
WP7 HBE2 CBE . .
WP7 CBD CBE NAR .
WP7 HBD1 CBD . .
WP7 HBD2 CBD . .
WP7 NAR CBD CAQ .
WP7 CAQ NAR CAP .
WP7 HAQ1 CAQ . .
WP7 HAQ2 CAQ . .
WP7 CAP CAQ NAO .
WP7 HAP1 CAP . .
WP7 HAP2 CAP . .
WP7 NAO CAP CBB .
WP7 CAN NAO CAE .
WP7 HAN CAN . .
WP7 CAE CAN CAD .
WP7 CAF CAE CAC .
WP7 HAF CAF . .
WP7 CAC CAF CAB .
WP7 HAC CAC . .
WP7 CAB CAC CAA .
WP7 HAB CAB . .
WP7 CAA CAB HAA .
WP7 HAA CAA . .
WP7 CAD CAE HAD .
WP7 HAD CAD . .
WP7 CBB NAO NBA .
WP7 CBC CBB HBC1 .
WP7 HBC3 CBC . .
WP7 HBC2 CBC . .
WP7 HBC1 CBC . .
WP7 NBA CBB CAZ .
WP7 CAZ NBA CAY .
WP7 CAM CAZ . .
WP7 CAY CAZ CAX .
WP7 HAY CAY . .
WP7 CAX CAY CAK .
WP7 HAX CAX . .
WP7 CAK CAX CAL .
WP7 CLA CAK . .
WP7 CAL CAK HAL .
WP7 HAL CAL . END
WP7 CAD CAA . ADD
WP7 CAN CAM . ADD
WP7 CAM CAL . ADD
WP7 NAR CAG . ADD
WP7 CAU CBF . 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
WP7 CAD CAA single 1.390 0.020
WP7 CAD CAE double 1.390 0.020
WP7 CAA CAB double 1.390 0.020
WP7 CAB CAC single 1.390 0.020
WP7 CAC CAF double 1.390 0.020
WP7 CAF CAE single 1.390 0.020
WP7 CAE CAN single 1.480 0.020
WP7 CAN CAM single 1.460 0.020
WP7 CAN NAO single 1.465 0.020
WP7 CAM CAL single 1.390 0.020
WP7 CAM CAZ double 1.490 0.020
WP7 CAL CAK double 1.390 0.020
WP7 CLA CAK single 1.795 0.020
WP7 CAK CAX single 1.390 0.020
WP7 CAX CAY double 1.390 0.020
WP7 CAY CAZ single 1.390 0.020
WP7 CAZ NBA single 1.350 0.020
WP7 NBA CBB double 1.350 0.020
WP7 CBC CBB single 1.506 0.020
WP7 CBB NAO single 1.410 0.020
WP7 NAO CAP single 1.465 0.020
WP7 CAP CAQ single 1.524 0.020
WP7 CAQ NAR single 1.469 0.020
WP7 NAR CAG single 1.469 0.020
WP7 NAR CBD single 1.469 0.020
WP7 CAG CAH single 1.524 0.020
WP7 CAH NAS single 1.455 0.020
WP7 CBD CBE single 1.524 0.020
WP7 CBE NAS single 1.455 0.020
WP7 NAS CAT single 1.330 0.020
WP7 CAT OAI double 1.220 0.020
WP7 CAU CAT single 1.490 0.020
WP7 CAU CBF double 1.387 0.020
WP7 OAV CAU single 1.370 0.020
WP7 CBF CBG single 1.380 0.020
WP7 CBG CAW double 1.380 0.020
WP7 CAW OAV single 1.380 0.020
WP7 HAD CAD single 1.083 0.020
WP7 HAA CAA single 1.083 0.020
WP7 HAB CAB single 1.083 0.020
WP7 HAC CAC single 1.083 0.020
WP7 HAF CAF single 1.083 0.020
WP7 HAN CAN single 1.099 0.020
WP7 HAL CAL single 1.083 0.020
WP7 HAX CAX single 1.083 0.020
WP7 HAY CAY single 1.083 0.020
WP7 HBC1 CBC single 1.059 0.020
WP7 HBC2 CBC single 1.059 0.020
WP7 HBC3 CBC single 1.059 0.020
WP7 HAP1 CAP single 1.092 0.020
WP7 HAP2 CAP single 1.092 0.020
WP7 HAQ1 CAQ single 1.092 0.020
WP7 HAQ2 CAQ single 1.092 0.020
WP7 HAG1 CAG single 1.092 0.020
WP7 HAG2 CAG single 1.092 0.020
WP7 HBD1 CBD single 1.092 0.020
WP7 HBD2 CBD single 1.092 0.020
WP7 HAH1 CAH single 1.092 0.020
WP7 HAH2 CAH single 1.092 0.020
WP7 HBE1 CBE single 1.092 0.020
WP7 HBE2 CBE single 1.092 0.020
WP7 HBF CBF single 1.083 0.020
WP7 HBG CBG single 1.083 0.020
WP7 HAW CAW 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
WP7 OAI CAT CAU 120.500 3.000
WP7 OAI CAT NAS 123.000 3.000
WP7 CAU CAT NAS 120.000 3.000
WP7 CAT CAU OAV 108.000 3.000
WP7 CAT CAU CBF 126.000 3.000
WP7 OAV CAU CBF 108.000 3.000
WP7 CAU OAV CAW 108.000 3.000
WP7 OAV CAW HAW 126.000 3.000
WP7 OAV CAW CBG 108.000 3.000
WP7 HAW CAW CBG 126.000 3.000
WP7 CAW CBG HBG 126.000 3.000
WP7 CAW CBG CBF 108.000 3.000
WP7 HBG CBG CBF 126.000 3.000
WP7 CBG CBF HBF 126.000 3.000
WP7 CBG CBF CAU 108.000 3.000
WP7 HBF CBF CAU 126.000 3.000
WP7 CAT NAS CAH 127.000 3.000
WP7 CAT NAS CBE 127.000 3.000
WP7 CAH NAS CBE 120.000 3.000
WP7 NAS CAH HAH1 109.470 3.000
WP7 NAS CAH HAH2 109.470 3.000
WP7 NAS CAH CAG 105.000 3.000
WP7 HAH1 CAH HAH2 107.900 3.000
WP7 HAH1 CAH CAG 109.470 3.000
WP7 HAH2 CAH CAG 109.470 3.000
WP7 CAH CAG HAG2 109.470 3.000
WP7 CAH CAG HAG1 109.470 3.000
WP7 CAH CAG NAR 109.470 3.000
WP7 HAG2 CAG HAG1 107.900 3.000
WP7 HAG2 CAG NAR 109.470 3.000
WP7 HAG1 CAG NAR 109.470 3.000
WP7 NAS CBE HBE1 109.470 3.000
WP7 NAS CBE HBE2 109.470 3.000
WP7 NAS CBE CBD 105.000 3.000
WP7 HBE1 CBE HBE2 107.900 3.000
WP7 HBE1 CBE CBD 109.470 3.000
WP7 HBE2 CBE CBD 109.470 3.000
WP7 CBE CBD HBD1 109.470 3.000
WP7 CBE CBD HBD2 109.470 3.000
WP7 CBE CBD NAR 109.470 3.000
WP7 HBD1 CBD HBD2 107.900 3.000
WP7 HBD1 CBD NAR 109.470 3.000
WP7 HBD2 CBD NAR 109.470 3.000
WP7 CBD NAR CAQ 109.470 3.000
WP7 CBD NAR CAG 109.470 3.000
WP7 CAQ NAR CAG 109.470 3.000
WP7 NAR CAQ HAQ1 109.470 3.000
WP7 NAR CAQ HAQ2 109.470 3.000
WP7 NAR CAQ CAP 109.470 3.000
WP7 HAQ1 CAQ HAQ2 107.900 3.000
WP7 HAQ1 CAQ CAP 109.470 3.000
WP7 HAQ2 CAQ CAP 109.470 3.000
WP7 CAQ CAP HAP1 109.470 3.000
WP7 CAQ CAP HAP2 109.470 3.000
WP7 CAQ CAP NAO 109.470 3.000
WP7 HAP1 CAP HAP2 107.900 3.000
WP7 HAP1 CAP NAO 109.470 3.000
WP7 HAP2 CAP NAO 109.470 3.000
WP7 CAP NAO CAN 120.000 3.000
WP7 CAP NAO CBB 120.000 3.000
WP7 CAN NAO CBB 120.000 3.000
WP7 NAO CAN HAN 109.470 3.000
WP7 NAO CAN CAE 109.500 3.000
WP7 NAO CAN CAM 109.500 3.000
WP7 HAN CAN CAE 109.470 3.000
WP7 HAN CAN CAM 109.500 3.000
WP7 CAE CAN CAM 109.500 3.000
WP7 CAN CAE CAF 120.000 3.000
WP7 CAN CAE CAD 120.000 3.000
WP7 CAF CAE CAD 120.000 3.000
WP7 CAE CAF HAF 120.000 3.000
WP7 CAE CAF CAC 120.000 3.000
WP7 HAF CAF CAC 120.000 3.000
WP7 CAF CAC HAC 120.000 3.000
WP7 CAF CAC CAB 120.000 3.000
WP7 HAC CAC CAB 120.000 3.000
WP7 CAC CAB HAB 120.000 3.000
WP7 CAC CAB CAA 120.000 3.000
WP7 HAB CAB CAA 120.000 3.000
WP7 CAB CAA HAA 120.000 3.000
WP7 CAB CAA CAD 120.000 3.000
WP7 HAA CAA CAD 120.000 3.000
WP7 CAE CAD HAD 120.000 3.000
WP7 CAE CAD CAA 120.000 3.000
WP7 HAD CAD CAA 120.000 3.000
WP7 NAO CBB CBC 120.000 3.000
WP7 NAO CBB NBA 120.000 3.000
WP7 CBC CBB NBA 120.000 3.000
WP7 CBB CBC HBC3 109.470 3.000
WP7 CBB CBC HBC2 109.470 3.000
WP7 CBB CBC HBC1 109.470 3.000
WP7 HBC3 CBC HBC2 109.470 3.000
WP7 HBC3 CBC HBC1 109.470 3.000
WP7 HBC2 CBC HBC1 109.470 3.000
WP7 CBB NBA CAZ 120.000 3.000
WP7 NBA CAZ CAM 120.000 3.000
WP7 NBA CAZ CAY 120.000 3.000
WP7 CAM CAZ CAY 120.000 3.000
WP7 CAZ CAM CAN 120.000 3.000
WP7 CAZ CAM CAL 120.000 3.000
WP7 CAN CAM CAL 120.000 3.000
WP7 CAZ CAY HAY 120.000 3.000
WP7 CAZ CAY CAX 120.000 3.000
WP7 HAY CAY CAX 120.000 3.000
WP7 CAY CAX HAX 120.000 3.000
WP7 CAY CAX CAK 120.000 3.000
WP7 HAX CAX CAK 120.000 3.000
WP7 CAX CAK CLA 120.000 3.000
WP7 CAX CAK CAL 120.000 3.000
WP7 CLA CAK CAL 120.000 3.000
WP7 CAK CAL HAL 120.000 3.000
WP7 CAK CAL CAM 120.000 3.000
WP7 HAL CAL CAM 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
WP7 var_1 OAI CAT CAU OAV -173.407 20.000 1
WP7 CONST_1 CAT CAU CBF CBG 180.000 0.000 0
WP7 CONST_2 CAT CAU OAV CAW 180.000 0.000 0
WP7 CONST_3 CAU OAV CAW CBG 0.000 0.000 0
WP7 CONST_4 OAV CAW CBG CBF 0.000 0.000 0
WP7 CONST_5 CAW CBG CBF CAU 0.000 0.000 0
WP7 CONST_6 OAI CAT NAS CBE 0.000 0.000 0
WP7 var_2 CAT NAS CAH CAG 120.000 20.000 1
WP7 var_3 NAS CAH CAG NAR 60.000 20.000 3
WP7 var_4 CAT NAS CBE CBD -120.000 20.000 1
WP7 var_5 NAS CBE CBD NAR -60.000 20.000 3
WP7 var_6 CBE CBD NAR CAQ 180.000 20.000 1
WP7 var_7 CBD NAR CAG CAH -60.000 20.000 1
WP7 var_8 CBD NAR CAQ CAP 65.660 20.000 1
WP7 var_9 NAR CAQ CAP NAO -179.968 20.000 3
WP7 var_10 CAQ CAP NAO CBB -90.022 20.000 1
WP7 var_11 CAP NAO CAN CAE 90.000 20.000 1
WP7 CONST_7 NAO CAN CAM CAZ -30.000 0.000 0
WP7 var_12 NAO CAN CAE CAD -141.689 20.000 1
WP7 CONST_8 CAN CAE CAF CAC 180.000 0.000 0
WP7 CONST_9 CAE CAF CAC CAB 0.000 0.000 0
WP7 CONST_10 CAF CAC CAB CAA 0.000 0.000 0
WP7 CONST_11 CAC CAB CAA CAD 0.000 0.000 0
WP7 CONST_12 CAN CAE CAD CAA 180.000 0.000 0
WP7 CONST_13 CAE CAD CAA CAB 0.000 0.000 0
WP7 CONST_14 CAP NAO CBB NBA 150.000 0.000 0
WP7 var_13 NAO CBB CBC HBC1 -179.949 20.000 1
WP7 CONST_15 NAO CBB NBA CAZ 0.000 0.000 0
WP7 CONST_16 CBB NBA CAZ CAY -150.000 0.000 0
WP7 CONST_17 NBA CAZ CAM CAN 0.000 0.000 0
WP7 CONST_18 CAZ CAM CAL CAK 0.000 0.000 0
WP7 CONST_19 NBA CAZ CAY CAX 180.000 0.000 0
WP7 CONST_20 CAZ CAY CAX CAK 0.000 0.000 0
WP7 CONST_21 CAY CAX CAK CAL 0.000 0.000 0
WP7 CONST_22 CAX CAK CAL CAM 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
WP7 chir_01 CAN CAE CAM NAO negativ
WP7 chir_02 NAR CAQ CAG CBD 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
WP7 plan-1 CAD 0.020
WP7 plan-1 CAA 0.020
WP7 plan-1 CAE 0.020
WP7 plan-1 HAD 0.020
WP7 plan-1 CAB 0.020
WP7 plan-1 CAC 0.020
WP7 plan-1 CAF 0.020
WP7 plan-1 HAA 0.020
WP7 plan-1 HAB 0.020
WP7 plan-1 HAC 0.020
WP7 plan-1 HAF 0.020
WP7 plan-1 CAN 0.020
WP7 plan-2 CAM 0.020
WP7 plan-2 CAN 0.020
WP7 plan-2 CAL 0.020
WP7 plan-2 CAZ 0.020
WP7 plan-2 CAK 0.020
WP7 plan-2 CAX 0.020
WP7 plan-2 CAY 0.020
WP7 plan-2 HAL 0.020
WP7 plan-2 CLA 0.020
WP7 plan-2 HAX 0.020
WP7 plan-2 HAY 0.020
WP7 plan-2 NBA 0.020
WP7 plan-2 CBB 0.020
WP7 plan-2 NAO 0.020
WP7 plan-2 CBC 0.020
WP7 plan-2 CAP 0.020
WP7 plan-3 NAS 0.020
WP7 plan-3 CAH 0.020
WP7 plan-3 CBE 0.020
WP7 plan-3 CAT 0.020
WP7 plan-4 CAT 0.020
WP7 plan-4 NAS 0.020
WP7 plan-4 OAI 0.020
WP7 plan-4 CAU 0.020
WP7 plan-5 CAU 0.020
WP7 plan-5 CAT 0.020
WP7 plan-5 CBF 0.020
WP7 plan-5 OAV 0.020
WP7 plan-5 CBG 0.020
WP7 plan-5 CAW 0.020
WP7 plan-5 HBF 0.020
WP7 plan-5 HBG 0.020
WP7 plan-5 HAW 0.020
# ------------------------------------------------------
|
