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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
X95 X95 '(S)-1-N2-(1-CARBOXY-3-PHENYLPROPYL)-' non-polymer 68 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_X95
#
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
X95 OAF O OC -0.500 0.000 0.000 0.000
X95 CBB C C 0.000 -0.497 0.831 -0.792
X95 OAC O OC -0.500 0.203 1.770 -1.233
X95 CBJ C CH1 0.000 -1.936 0.701 -1.217
X95 HBJ H H 0.000 -2.488 1.604 -0.921
X95 CAW C CH2 0.000 -2.008 0.533 -2.735
X95 HAW1 H H 0.000 -1.536 -0.409 -3.019
X95 HAW2 H H 0.000 -1.484 1.362 -3.217
X95 CBE C CR5 0.000 -3.450 0.527 -3.173
X95 CBG C CR56 0.000 -4.280 1.700 -3.457
X95 CAO C CR16 0.000 -4.056 3.078 -3.428
X95 HAO H H 0.000 -3.085 3.464 -3.144
X95 CAK C CR16 0.000 -5.065 3.937 -3.758
X95 HAK H H 0.000 -4.890 5.005 -3.735
X95 CBF C CR56 0.000 -5.543 1.202 -3.825
X95 NXZ N NR15 0.000 -5.472 -0.172 -3.766
X95 HXZ H H 0.000 -6.254 -0.821 -3.986
X95 CAP C CR15 0.000 -4.218 -0.556 -3.376
X95 HAP H H 0.000 -3.894 -1.581 -3.249
X95 CAN C CR16 0.000 -6.557 2.095 -4.158
X95 HAN H H 0.000 -7.534 1.726 -4.443
X95 CAJ C CR16 0.000 -6.313 3.450 -4.122
X95 HAJ H H 0.000 -7.104 4.144 -4.382
X95 NAX N NH1 0.000 -2.533 -0.470 -0.568
X95 HAX H H 0.000 -2.563 -1.356 -1.052
X95 CBC C C 0.000 -3.042 -0.365 0.675
X95 OAD O O 0.000 -3.008 0.699 1.257
X95 CBI C CH1 0.000 -3.656 -1.569 1.343
X95 HBI H H 0.000 -2.901 -2.363 1.432
X95 CAU C CH2 0.000 -4.830 -2.075 0.503
X95 HAU1 H H 0.000 -4.489 -2.278 -0.514
X95 HAU2 H H 0.000 -5.613 -1.313 0.477
X95 CAS C CH2 0.000 -5.385 -3.359 1.122
X95 HAS1 H H 0.000 -5.737 -3.151 2.135
X95 HAS2 H H 0.000 -4.597 -4.114 1.160
X95 CAR C CH2 0.000 -6.548 -3.875 0.272
X95 HAR1 H H 0.000 -6.194 -4.081 -0.741
X95 HAR2 H H 0.000 -7.334 -3.118 0.234
X95 CAQ C CH2 0.000 -7.102 -5.159 0.891
X95 HAQ1 H H 0.000 -7.455 -4.952 1.903
X95 HAQ2 H H 0.000 -6.314 -5.914 0.929
X95 NAA N NH2 0.000 -8.218 -5.655 0.074
X95 HAA2 H H 0.000 -9.127 -5.811 0.491
X95 HAA1 H H 0.000 -8.085 -5.843 -0.913
X95 N N NH1 0.000 -4.135 -1.196 2.680
X95 H H H 0.000 -5.078 -0.904 2.889
X95 CA C CH1 0.000 -3.059 -1.306 3.675
X95 HA H H 0.000 -2.108 -0.992 3.222
X95 C C C 0.000 -2.947 -2.736 4.138
X95 O O OC -0.500 -3.950 -3.482 4.112
X95 OXT O OC -0.500 -1.849 -3.179 4.543
X95 CB C CH2 0.000 -3.376 -0.406 4.871
X95 HB1C H H 0.000 -2.623 -0.556 5.648
X95 HB2C H H 0.000 -4.361 -0.661 5.266
X95 CAT C CH2 0.000 -3.365 1.057 4.424
X95 HAT1 H H 0.000 -4.117 1.205 3.647
X95 HAT2 H H 0.000 -2.379 1.309 4.029
X95 CBD C CR6 0.000 -3.677 1.943 5.603
X95 CAL C CR16 0.000 -2.654 2.421 6.399
X95 HAL H H 0.000 -1.627 2.157 6.176
X95 CAH C CR16 0.000 -2.939 3.234 7.479
X95 HAH H H 0.000 -2.137 3.607 8.103
X95 CAM C CR16 0.000 -4.988 2.280 5.886
X95 HAM H H 0.000 -5.790 1.906 5.262
X95 CAI C CR16 0.000 -5.274 3.094 6.967
X95 HAI H H 0.000 -6.301 3.357 7.190
X95 CAG C CR16 0.000 -4.249 3.572 7.763
X95 HAG H H 0.000 -4.473 4.211 8.608
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
X95 OAF n/a CBB START
X95 CBB OAF CBJ .
X95 OAC CBB . .
X95 CBJ CBB NAX .
X95 HBJ CBJ . .
X95 CAW CBJ CBE .
X95 HAW1 CAW . .
X95 HAW2 CAW . .
X95 CBE CAW CBG .
X95 CBG CBE CBF .
X95 CAO CBG CAK .
X95 HAO CAO . .
X95 CAK CAO HAK .
X95 HAK CAK . .
X95 CBF CBG CAN .
X95 NXZ CBF CAP .
X95 HXZ NXZ . .
X95 CAP NXZ HAP .
X95 HAP CAP . .
X95 CAN CBF CAJ .
X95 HAN CAN . .
X95 CAJ CAN HAJ .
X95 HAJ CAJ . .
X95 NAX CBJ CBC .
X95 HAX NAX . .
X95 CBC NAX CBI .
X95 OAD CBC . .
X95 CBI CBC N .
X95 HBI CBI . .
X95 CAU CBI CAS .
X95 HAU1 CAU . .
X95 HAU2 CAU . .
X95 CAS CAU CAR .
X95 HAS1 CAS . .
X95 HAS2 CAS . .
X95 CAR CAS CAQ .
X95 HAR1 CAR . .
X95 HAR2 CAR . .
X95 CAQ CAR NAA .
X95 HAQ1 CAQ . .
X95 HAQ2 CAQ . .
X95 NAA CAQ HAA1 .
X95 HAA2 NAA . .
X95 HAA1 NAA . .
X95 N CBI CA .
X95 H N . .
X95 CA N CB .
X95 HA CA . .
X95 C CA OXT .
X95 O C . .
X95 OXT C . .
X95 CB CA CAT .
X95 HB1C CB . .
X95 HB2C CB . .
X95 CAT CB CBD .
X95 HAT1 CAT . .
X95 HAT2 CAT . .
X95 CBD CAT CAM .
X95 CAL CBD CAH .
X95 HAL CAL . .
X95 CAH CAL HAH .
X95 HAH CAH . .
X95 CAM CBD CAI .
X95 HAM CAM . .
X95 CAI CAM CAG .
X95 HAI CAI . .
X95 CAG CAI HAG .
X95 HAG CAG . END
X95 CAG CAH . ADD
X95 CAJ CAK . ADD
X95 CAP CBE . 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
X95 O C deloc 1.250 0.020
X95 C CA single 1.500 0.020
X95 OXT C deloc 1.250 0.020
X95 CA N single 1.450 0.020
X95 N CBI single 1.450 0.020
X95 CB CA single 1.524 0.020
X95 CAT CB single 1.524 0.020
X95 NAA CAQ single 1.450 0.020
X95 OAC CBB deloc 1.250 0.020
X95 OAD CBC double 1.220 0.020
X95 CBB OAF deloc 1.250 0.020
X95 CAG CAH single 1.390 0.020
X95 CAG CAI double 1.390 0.020
X95 CAH CAL double 1.390 0.020
X95 CAI CAM single 1.390 0.020
X95 CAJ CAK single 1.390 0.020
X95 CAJ CAN double 1.390 0.020
X95 CAK CAO double 1.390 0.020
X95 CAL CBD single 1.390 0.020
X95 CAM CBD double 1.390 0.020
X95 CAN CBF single 1.390 0.020
X95 CAO CBG single 1.390 0.020
X95 CAP CBE double 1.387 0.020
X95 CAP NXZ single 1.350 0.020
X95 CAQ CAR single 1.524 0.020
X95 CAR CAS single 1.524 0.020
X95 CAS CAU single 1.524 0.020
X95 CBD CAT single 1.511 0.020
X95 CAU CBI single 1.524 0.020
X95 CBE CAW single 1.510 0.020
X95 CAW CBJ single 1.524 0.020
X95 CBC NAX single 1.330 0.020
X95 NAX CBJ single 1.450 0.020
X95 CBJ CBB single 1.500 0.020
X95 CBI CBC single 1.500 0.020
X95 CBG CBE single 1.490 0.020
X95 CBF CBG double 1.490 0.020
X95 NXZ CBF single 1.340 0.020
X95 HA CA single 1.099 0.020
X95 H N single 1.010 0.020
X95 HBI CBI single 1.099 0.020
X95 HB1C CB single 1.092 0.020
X95 HB2C CB single 1.092 0.020
X95 HAT1 CAT single 1.092 0.020
X95 HAT2 CAT single 1.092 0.020
X95 HAA1 NAA single 1.010 0.020
X95 HAA2 NAA single 1.010 0.020
X95 HAQ1 CAQ single 1.092 0.020
X95 HAQ2 CAQ single 1.092 0.020
X95 HAG CAG single 1.083 0.020
X95 HAH CAH single 1.083 0.020
X95 HAI CAI single 1.083 0.020
X95 HAL CAL single 1.083 0.020
X95 HAM CAM single 1.083 0.020
X95 HAJ CAJ single 1.083 0.020
X95 HAK CAK single 1.083 0.020
X95 HAN CAN single 1.083 0.020
X95 HAO CAO single 1.083 0.020
X95 HAP CAP single 1.083 0.020
X95 HXZ NXZ single 1.040 0.020
X95 HAR1 CAR single 1.092 0.020
X95 HAR2 CAR single 1.092 0.020
X95 HAS1 CAS single 1.092 0.020
X95 HAS2 CAS single 1.092 0.020
X95 HAU1 CAU single 1.092 0.020
X95 HAU2 CAU single 1.092 0.020
X95 HAW1 CAW single 1.092 0.020
X95 HAW2 CAW single 1.092 0.020
X95 HBJ CBJ single 1.099 0.020
X95 HAX NAX single 1.010 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
X95 OAF CBB OAC 123.000 3.000
X95 OAF CBB CBJ 118.500 3.000
X95 OAC CBB CBJ 118.500 3.000
X95 CBB CBJ HBJ 108.810 3.000
X95 CBB CBJ CAW 109.470 3.000
X95 CBB CBJ NAX 111.600 3.000
X95 HBJ CBJ CAW 108.340 3.000
X95 HBJ CBJ NAX 108.550 3.000
X95 CAW CBJ NAX 110.000 3.000
X95 CBJ CAW HAW1 109.470 3.000
X95 CBJ CAW HAW2 109.470 3.000
X95 CBJ CAW CBE 109.470 3.000
X95 HAW1 CAW HAW2 107.900 3.000
X95 HAW1 CAW CBE 109.470 3.000
X95 HAW2 CAW CBE 109.470 3.000
X95 CAW CBE CBG 126.000 3.000
X95 CAW CBE CAP 126.000 3.000
X95 CBG CBE CAP 108.000 3.000
X95 CBE CBG CAO 126.000 3.000
X95 CBE CBG CBF 108.000 3.000
X95 CAO CBG CBF 120.000 3.000
X95 CBG CAO HAO 120.000 3.000
X95 CBG CAO CAK 120.000 3.000
X95 HAO CAO CAK 120.000 3.000
X95 CAO CAK HAK 120.000 3.000
X95 CAO CAK CAJ 120.000 3.000
X95 HAK CAK CAJ 120.000 3.000
X95 CBG CBF NXZ 108.000 3.000
X95 CBG CBF CAN 120.000 3.000
X95 NXZ CBF CAN 132.000 3.000
X95 CBF NXZ HXZ 126.000 3.000
X95 CBF NXZ CAP 108.000 3.000
X95 HXZ NXZ CAP 126.000 3.000
X95 NXZ CAP HAP 126.000 3.000
X95 NXZ CAP CBE 108.000 3.000
X95 HAP CAP CBE 126.000 3.000
X95 CBF CAN HAN 120.000 3.000
X95 CBF CAN CAJ 120.000 3.000
X95 HAN CAN CAJ 120.000 3.000
X95 CAN CAJ HAJ 120.000 3.000
X95 CAN CAJ CAK 120.000 3.000
X95 HAJ CAJ CAK 120.000 3.000
X95 CBJ NAX HAX 118.500 3.000
X95 CBJ NAX CBC 121.500 3.000
X95 HAX NAX CBC 120.000 3.000
X95 NAX CBC OAD 123.000 3.000
X95 NAX CBC CBI 116.500 3.000
X95 OAD CBC CBI 120.500 3.000
X95 CBC CBI HBI 108.810 3.000
X95 CBC CBI CAU 109.470 3.000
X95 CBC CBI N 111.600 3.000
X95 HBI CBI CAU 108.340 3.000
X95 HBI CBI N 108.550 3.000
X95 CAU CBI N 110.000 3.000
X95 CBI CAU HAU1 109.470 3.000
X95 CBI CAU HAU2 109.470 3.000
X95 CBI CAU CAS 111.000 3.000
X95 HAU1 CAU HAU2 107.900 3.000
X95 HAU1 CAU CAS 109.470 3.000
X95 HAU2 CAU CAS 109.470 3.000
X95 CAU CAS HAS1 109.470 3.000
X95 CAU CAS HAS2 109.470 3.000
X95 CAU CAS CAR 111.000 3.000
X95 HAS1 CAS HAS2 107.900 3.000
X95 HAS1 CAS CAR 109.470 3.000
X95 HAS2 CAS CAR 109.470 3.000
X95 CAS CAR HAR1 109.470 3.000
X95 CAS CAR HAR2 109.470 3.000
X95 CAS CAR CAQ 111.000 3.000
X95 HAR1 CAR HAR2 107.900 3.000
X95 HAR1 CAR CAQ 109.470 3.000
X95 HAR2 CAR CAQ 109.470 3.000
X95 CAR CAQ HAQ1 109.470 3.000
X95 CAR CAQ HAQ2 109.470 3.000
X95 CAR CAQ NAA 109.470 3.000
X95 HAQ1 CAQ HAQ2 107.900 3.000
X95 HAQ1 CAQ NAA 109.470 3.000
X95 HAQ2 CAQ NAA 109.470 3.000
X95 CAQ NAA HAA2 120.000 3.000
X95 CAQ NAA HAA1 120.000 3.000
X95 HAA2 NAA HAA1 120.000 3.000
X95 CBI N H 118.500 3.000
X95 CBI N CA 120.000 3.000
X95 H N CA 118.500 3.000
X95 N CA HA 108.550 3.000
X95 N CA C 111.600 3.000
X95 N CA CB 110.000 3.000
X95 HA CA C 108.810 3.000
X95 HA CA CB 108.340 3.000
X95 C CA CB 109.470 3.000
X95 CA C O 118.500 3.000
X95 CA C OXT 118.500 3.000
X95 O C OXT 123.000 3.000
X95 CA CB HB1C 109.470 3.000
X95 CA CB HB2C 109.470 3.000
X95 CA CB CAT 111.000 3.000
X95 HB1C CB HB2C 107.900 3.000
X95 HB1C CB CAT 109.470 3.000
X95 HB2C CB CAT 109.470 3.000
X95 CB CAT HAT1 109.470 3.000
X95 CB CAT HAT2 109.470 3.000
X95 CB CAT CBD 109.470 3.000
X95 HAT1 CAT HAT2 107.900 3.000
X95 HAT1 CAT CBD 109.470 3.000
X95 HAT2 CAT CBD 109.470 3.000
X95 CAT CBD CAL 120.000 3.000
X95 CAT CBD CAM 120.000 3.000
X95 CAL CBD CAM 120.000 3.000
X95 CBD CAL HAL 120.000 3.000
X95 CBD CAL CAH 120.000 3.000
X95 HAL CAL CAH 120.000 3.000
X95 CAL CAH HAH 120.000 3.000
X95 CAL CAH CAG 120.000 3.000
X95 HAH CAH CAG 120.000 3.000
X95 CBD CAM HAM 120.000 3.000
X95 CBD CAM CAI 120.000 3.000
X95 HAM CAM CAI 120.000 3.000
X95 CAM CAI HAI 120.000 3.000
X95 CAM CAI CAG 120.000 3.000
X95 HAI CAI CAG 120.000 3.000
X95 CAI CAG HAG 120.000 3.000
X95 CAI CAG CAH 120.000 3.000
X95 HAG CAG CAH 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
X95 var_1 OAF CBB CBJ NAX 0.030 20.000 3
X95 var_2 CBB CBJ CAW CBE -174.987 20.000 3
X95 var_3 CBJ CAW CBE CBG 84.944 20.000 2
X95 CONST_1 CAW CBE CBG CBF 180.000 0.000 0
X95 CONST_2 CBE CBG CAO CAK 180.000 0.000 0
X95 CONST_3 CBG CAO CAK CAJ 0.000 0.000 0
X95 CONST_4 CBE CBG CBF CAN 180.000 0.000 0
X95 CONST_5 CBG CBF NXZ CAP 0.000 0.000 0
X95 CONST_6 CBF NXZ CAP CBE 0.000 0.000 0
X95 CONST_7 NXZ CAP CBE CAW 180.000 0.000 0
X95 CONST_8 CBG CBF CAN CAJ 0.000 0.000 0
X95 CONST_9 CBF CAN CAJ CAK 0.000 0.000 0
X95 CONST_10 CAN CAJ CAK CAO 0.000 0.000 0
X95 var_4 CBB CBJ NAX CBC 84.936 20.000 3
X95 CONST_11 CBJ NAX CBC CBI 180.000 0.000 0
X95 var_5 NAX CBC CBI N -179.983 20.000 3
X95 var_6 CBC CBI CAU CAS 175.695 20.000 3
X95 var_7 CBI CAU CAS CAR -179.233 20.000 3
X95 var_8 CAU CAS CAR CAQ 180.000 20.000 3
X95 var_9 CAS CAR CAQ NAA -179.969 20.000 3
X95 var_10 CAR CAQ NAA HAA1 56.078 20.000 1
X95 var_11 CBC CBI N CA -86.215 20.000 3
X95 var_12 CBI N CA CB 156.837 20.000 3
X95 var_13 N CA C OXT 152.109 20.000 3
X95 var_14 N CA CB CAT -65.036 20.000 3
X95 var_15 CA CB CAT CBD 179.992 20.000 3
X95 var_16 CB CAT CBD CAM -90.018 20.000 2
X95 CONST_12 CAT CBD CAL CAH 180.000 0.000 0
X95 CONST_13 CBD CAL CAH CAG 0.000 0.000 0
X95 CONST_14 CAT CBD CAM CAI 180.000 0.000 0
X95 CONST_15 CBD CAM CAI CAG 0.000 0.000 0
X95 CONST_16 CAM CAI CAG CAH 0.000 0.000 0
X95 CONST_17 CAI CAG CAH CAL 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
X95 chir_01 CA C CB N positiv
X95 chir_02 CBI N CAU CBC negativ
X95 chir_03 CBJ CAW NAX CBB 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
X95 plan-1 C 0.020
X95 plan-1 OXT 0.020
X95 plan-1 CA 0.020
X95 plan-1 O 0.020
X95 plan-2 CAG 0.020
X95 plan-2 CAH 0.020
X95 plan-2 CAI 0.020
X95 plan-2 HAG 0.020
X95 plan-2 CAL 0.020
X95 plan-2 CBD 0.020
X95 plan-2 CAM 0.020
X95 plan-2 HAH 0.020
X95 plan-2 HAI 0.020
X95 plan-2 HAL 0.020
X95 plan-2 CAT 0.020
X95 plan-2 HAM 0.020
X95 plan-3 NAA 0.020
X95 plan-3 CAQ 0.020
X95 plan-3 HAA1 0.020
X95 plan-3 HAA2 0.020
X95 plan-4 N 0.020
X95 plan-4 CA 0.020
X95 plan-4 CBI 0.020
X95 plan-4 H 0.020
X95 plan-5 CBC 0.020
X95 plan-5 OAD 0.020
X95 plan-5 CBI 0.020
X95 plan-5 NAX 0.020
X95 plan-5 HAX 0.020
X95 plan-6 CAJ 0.020
X95 plan-6 CAK 0.020
X95 plan-6 CAN 0.020
X95 plan-6 HAJ 0.020
X95 plan-6 CAO 0.020
X95 plan-6 HAK 0.020
X95 plan-6 CBF 0.020
X95 plan-6 HAN 0.020
X95 plan-6 CBG 0.020
X95 plan-6 HAO 0.020
X95 plan-6 CAP 0.020
X95 plan-6 CBE 0.020
X95 plan-6 NXZ 0.020
X95 plan-6 HAP 0.020
X95 plan-6 CAW 0.020
X95 plan-6 HXZ 0.020
X95 plan-7 NAX 0.020
X95 plan-7 CBC 0.020
X95 plan-7 CBJ 0.020
X95 plan-7 HAX 0.020
X95 plan-8 CBB 0.020
X95 plan-8 OAC 0.020
X95 plan-8 OAF 0.020
X95 plan-8 CBJ 0.020
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