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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
LSW LSW 'N~2~-[(1S)-1-carboxy-3-phenylpropyl]' non-polymer 68 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LSW
#
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
LSW OXT O OC -0.500 0.000 0.000 0.000
LSW C C C 0.000 -0.951 0.738 -0.341
LSW O O OC -0.500 -0.777 1.972 -0.449
LSW CA C CH1 0.000 -2.305 0.140 -0.626
LSW HA H H 0.000 -2.467 -0.728 0.028
LSW CB C CH2 0.000 -2.367 -0.304 -2.089
LSW HB H H 0.000 -1.537 -0.982 -2.299
LSW HBA H H 0.000 -2.294 0.572 -2.738
LSW CAT C CH2 0.000 -3.693 -1.022 -2.347
LSW HAT H H 0.000 -4.522 -0.343 -2.136
LSW HATA H H 0.000 -3.765 -1.896 -1.696
LSW CBD C CR6 0.000 -3.755 -1.460 -3.787
LSW CAL C CR16 0.000 -3.275 -2.704 -4.153
LSW HAL H H 0.000 -2.855 -3.364 -3.405
LSW CAH C CR16 0.000 -3.333 -3.106 -5.475
LSW HAH H H 0.000 -2.957 -4.080 -5.762
LSW CAM C CR16 0.000 -4.287 -0.616 -4.744
LSW HAM H H 0.000 -4.658 0.361 -4.459
LSW CAI C CR16 0.000 -4.344 -1.017 -6.066
LSW HAI H H 0.000 -4.759 -0.354 -6.816
LSW CAG C CR16 0.000 -3.870 -2.264 -6.431
LSW HAG H H 0.000 -3.920 -2.581 -7.465
LSW N N NH1 0.000 -3.347 1.145 -0.374
LSW HN H H 0.000 -3.764 1.727 -1.086
LSW CBI C CH1 0.000 -3.702 1.189 1.050
LSW HBI H H 0.000 -2.805 1.002 1.657
LSW CAU C CH2 0.000 -4.270 2.568 1.392
LSW HAU H H 0.000 -4.584 2.583 2.438
LSW HAUA H H 0.000 -5.131 2.775 0.752
LSW CAS C CH2 0.000 -3.195 3.634 1.164
LSW HAS H H 0.000 -2.844 3.580 0.132
LSW HASA H H 0.000 -2.358 3.456 1.842
LSW CAR C CH2 0.000 -3.786 5.019 1.433
LSW HAR H H 0.000 -4.138 5.070 2.465
LSW HARA H H 0.000 -4.624 5.194 0.755
LSW CAQ C CH2 0.000 -2.712 6.084 1.205
LSW HAQ H H 0.000 -2.361 6.031 0.173
LSW HAQA H H 0.000 -1.874 5.906 1.883
LSW NAA N NH2 0.000 -3.278 7.414 1.464
LSW HNAB H H 0.000 -3.242 8.133 0.750
LSW HNAA H H 0.000 -3.708 7.622 2.357
LSW CBC C C 0.000 -4.736 0.133 1.343
LSW OAD O O 0.000 -5.138 -0.586 0.453
LSW NAX N NH1 0.000 -5.214 -0.013 2.594
LSW HNAX H H 0.000 -4.879 0.586 3.336
LSW CBJ C CH1 0.000 -6.220 -1.039 2.879
LSW HBJ H H 0.000 -6.027 -1.923 2.255
LSW CBB C C 0.000 -7.592 -0.498 2.573
LSW OAF O OC -0.500 -8.602 -1.216 2.747
LSW OAC O OC -0.500 -7.722 0.670 2.144
LSW CAW C CH2 0.000 -6.145 -1.431 4.356
LSW HAW H H 0.000 -6.952 -2.129 4.588
LSW HAWA H H 0.000 -6.249 -0.537 4.975
LSW CBE C CR5 0.000 -4.816 -2.086 4.636
LSW CBG C CR56 0.000 -3.559 -1.404 4.950
LSW CAO C CR16 0.000 -3.186 -0.065 5.076
LSW HAO H H 0.000 -3.919 0.719 4.934
LSW CAK C CR16 0.000 -1.891 0.253 5.377
LSW HAK H H 0.000 -1.603 1.292 5.474
LSW CBF C CR56 0.000 -2.600 -2.419 5.124
LSW NXZ N NR15 0.000 -3.242 -3.622 4.936
LSW HNXZ H H 0.000 -2.793 -4.557 5.007
LSW CAP C CR15 0.000 -4.561 -3.404 4.641
LSW HAP H H 0.000 -5.290 -4.179 4.441
LSW CAN C CR16 0.000 -1.289 -2.073 5.436
LSW HAN H H 0.000 -0.542 -2.844 5.581
LSW CAJ C CR16 0.000 -0.944 -0.745 5.561
LSW HAJ H H 0.000 0.077 -0.476 5.805
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
LSW OXT n/a C START
LSW C OXT CA .
LSW O C . .
LSW CA C N .
LSW HA CA . .
LSW CB CA CAT .
LSW HB CB . .
LSW HBA CB . .
LSW CAT CB CBD .
LSW HAT CAT . .
LSW HATA CAT . .
LSW CBD CAT CAM .
LSW CAL CBD CAH .
LSW HAL CAL . .
LSW CAH CAL HAH .
LSW HAH CAH . .
LSW CAM CBD CAI .
LSW HAM CAM . .
LSW CAI CAM CAG .
LSW HAI CAI . .
LSW CAG CAI HAG .
LSW HAG CAG . .
LSW N CA CBI .
LSW HN N . .
LSW CBI N CBC .
LSW HBI CBI . .
LSW CAU CBI CAS .
LSW HAU CAU . .
LSW HAUA CAU . .
LSW CAS CAU CAR .
LSW HAS CAS . .
LSW HASA CAS . .
LSW CAR CAS CAQ .
LSW HAR CAR . .
LSW HARA CAR . .
LSW CAQ CAR NAA .
LSW HAQ CAQ . .
LSW HAQA CAQ . .
LSW NAA CAQ HNAA .
LSW HNAB NAA . .
LSW HNAA NAA . .
LSW CBC CBI NAX .
LSW OAD CBC . .
LSW NAX CBC CBJ .
LSW HNAX NAX . .
LSW CBJ NAX CAW .
LSW HBJ CBJ . .
LSW CBB CBJ OAC .
LSW OAF CBB . .
LSW OAC CBB . .
LSW CAW CBJ CBE .
LSW HAW CAW . .
LSW HAWA CAW . .
LSW CBE CAW CBG .
LSW CBG CBE CBF .
LSW CAO CBG CAK .
LSW HAO CAO . .
LSW CAK CAO HAK .
LSW HAK CAK . .
LSW CBF CBG CAN .
LSW NXZ CBF CAP .
LSW HNXZ NXZ . .
LSW CAP NXZ HAP .
LSW HAP CAP . .
LSW CAN CBF CAJ .
LSW HAN CAN . .
LSW CAJ CAN HAJ .
LSW HAJ CAJ . END
LSW CAG CAH . ADD
LSW CAJ CAK . ADD
LSW 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
LSW O C deloc 1.250 0.020
LSW CA C single 1.500 0.020
LSW C OXT deloc 1.250 0.020
LSW CBI N single 1.450 0.020
LSW N CA single 1.450 0.020
LSW HN N single 1.010 0.020
LSW CB CA single 1.524 0.020
LSW HA CA single 1.099 0.020
LSW CAT CB single 1.524 0.020
LSW HB CB single 1.092 0.020
LSW HBA CB single 1.092 0.020
LSW NAA CAQ single 1.450 0.020
LSW HNAA NAA single 1.010 0.020
LSW HNAB NAA single 1.010 0.020
LSW OAC CBB deloc 1.250 0.020
LSW OAD CBC double 1.220 0.020
LSW OAF CBB deloc 1.250 0.020
LSW CAG CAH double 1.390 0.020
LSW CAG CAI single 1.390 0.020
LSW HAG CAG single 1.083 0.020
LSW CAH CAL single 1.390 0.020
LSW HAH CAH single 1.083 0.020
LSW CAI CAM double 1.390 0.020
LSW HAI CAI single 1.083 0.020
LSW CAJ CAN double 1.390 0.020
LSW CAJ CAK single 1.390 0.020
LSW HAJ CAJ single 1.083 0.020
LSW CAK CAO double 1.390 0.020
LSW HAK CAK single 1.083 0.020
LSW CAL CBD double 1.390 0.020
LSW HAL CAL single 1.083 0.020
LSW CAM CBD single 1.390 0.020
LSW HAM CAM single 1.083 0.020
LSW CAN CBF single 1.390 0.020
LSW HAN CAN single 1.083 0.020
LSW CAO CBG single 1.390 0.020
LSW HAO CAO single 1.083 0.020
LSW CAP NXZ single 1.350 0.020
LSW CAP CBE double 1.387 0.020
LSW HAP CAP single 1.083 0.020
LSW CAQ CAR single 1.524 0.020
LSW HAQ CAQ single 1.092 0.020
LSW HAQA CAQ single 1.092 0.020
LSW CAR CAS single 1.524 0.020
LSW HAR CAR single 1.092 0.020
LSW HARA CAR single 1.092 0.020
LSW CAS CAU single 1.524 0.020
LSW HAS CAS single 1.092 0.020
LSW HASA CAS single 1.092 0.020
LSW CBD CAT single 1.511 0.020
LSW HAT CAT single 1.092 0.020
LSW HATA CAT single 1.092 0.020
LSW CAU CBI single 1.524 0.020
LSW HAU CAU single 1.092 0.020
LSW HAUA CAU single 1.092 0.020
LSW CBE CAW single 1.510 0.020
LSW CAW CBJ single 1.524 0.020
LSW HAW CAW single 1.092 0.020
LSW HAWA CAW single 1.092 0.020
LSW CBJ NAX single 1.450 0.020
LSW NAX CBC single 1.330 0.020
LSW HNAX NAX single 1.010 0.020
LSW CBB CBJ single 1.500 0.020
LSW CBC CBI single 1.500 0.020
LSW CBG CBE single 1.490 0.020
LSW NXZ CBF single 1.340 0.020
LSW CBF CBG double 1.490 0.020
LSW HBI CBI single 1.099 0.020
LSW HBJ CBJ single 1.099 0.020
LSW HNXZ NXZ single 1.040 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
LSW OXT C O 123.000 3.000
LSW OXT C CA 118.500 3.000
LSW O C CA 118.500 3.000
LSW C CA HA 108.810 3.000
LSW C CA CB 109.470 3.000
LSW C CA N 111.600 3.000
LSW HA CA CB 108.340 3.000
LSW HA CA N 108.550 3.000
LSW CB CA N 110.000 3.000
LSW CA CB HB 109.470 3.000
LSW CA CB HBA 109.470 3.000
LSW CA CB CAT 111.000 3.000
LSW HB CB HBA 107.900 3.000
LSW HB CB CAT 109.470 3.000
LSW HBA CB CAT 109.470 3.000
LSW CB CAT HAT 109.470 3.000
LSW CB CAT HATA 109.470 3.000
LSW CB CAT CBD 109.470 3.000
LSW HAT CAT HATA 107.900 3.000
LSW HAT CAT CBD 109.470 3.000
LSW HATA CAT CBD 109.470 3.000
LSW CAT CBD CAL 120.000 3.000
LSW CAT CBD CAM 120.000 3.000
LSW CAL CBD CAM 120.000 3.000
LSW CBD CAL HAL 120.000 3.000
LSW CBD CAL CAH 120.000 3.000
LSW HAL CAL CAH 120.000 3.000
LSW CAL CAH HAH 120.000 3.000
LSW CAL CAH CAG 120.000 3.000
LSW HAH CAH CAG 120.000 3.000
LSW CBD CAM HAM 120.000 3.000
LSW CBD CAM CAI 120.000 3.000
LSW HAM CAM CAI 120.000 3.000
LSW CAM CAI HAI 120.000 3.000
LSW CAM CAI CAG 120.000 3.000
LSW HAI CAI CAG 120.000 3.000
LSW CAI CAG HAG 120.000 3.000
LSW CAI CAG CAH 120.000 3.000
LSW HAG CAG CAH 120.000 3.000
LSW CA N HN 118.500 3.000
LSW CA N CBI 120.000 3.000
LSW HN N CBI 118.500 3.000
LSW N CBI HBI 108.550 3.000
LSW N CBI CAU 110.000 3.000
LSW N CBI CBC 111.600 3.000
LSW HBI CBI CAU 108.340 3.000
LSW HBI CBI CBC 108.810 3.000
LSW CAU CBI CBC 109.470 3.000
LSW CBI CAU HAU 109.470 3.000
LSW CBI CAU HAUA 109.470 3.000
LSW CBI CAU CAS 111.000 3.000
LSW HAU CAU HAUA 107.900 3.000
LSW HAU CAU CAS 109.470 3.000
LSW HAUA CAU CAS 109.470 3.000
LSW CAU CAS HAS 109.470 3.000
LSW CAU CAS HASA 109.470 3.000
LSW CAU CAS CAR 111.000 3.000
LSW HAS CAS HASA 107.900 3.000
LSW HAS CAS CAR 109.470 3.000
LSW HASA CAS CAR 109.470 3.000
LSW CAS CAR HAR 109.470 3.000
LSW CAS CAR HARA 109.470 3.000
LSW CAS CAR CAQ 111.000 3.000
LSW HAR CAR HARA 107.900 3.000
LSW HAR CAR CAQ 109.470 3.000
LSW HARA CAR CAQ 109.470 3.000
LSW CAR CAQ HAQ 109.470 3.000
LSW CAR CAQ HAQA 109.470 3.000
LSW CAR CAQ NAA 109.470 3.000
LSW HAQ CAQ HAQA 107.900 3.000
LSW HAQ CAQ NAA 109.470 3.000
LSW HAQA CAQ NAA 109.470 3.000
LSW CAQ NAA HNAB 120.000 3.000
LSW CAQ NAA HNAA 120.000 3.000
LSW HNAB NAA HNAA 120.000 3.000
LSW CBI CBC OAD 120.500 3.000
LSW CBI CBC NAX 116.500 3.000
LSW OAD CBC NAX 123.000 3.000
LSW CBC NAX HNAX 120.000 3.000
LSW CBC NAX CBJ 121.500 3.000
LSW HNAX NAX CBJ 118.500 3.000
LSW NAX CBJ HBJ 108.550 3.000
LSW NAX CBJ CBB 111.600 3.000
LSW NAX CBJ CAW 110.000 3.000
LSW HBJ CBJ CBB 108.810 3.000
LSW HBJ CBJ CAW 108.340 3.000
LSW CBB CBJ CAW 109.470 3.000
LSW CBJ CBB OAF 118.500 3.000
LSW CBJ CBB OAC 118.500 3.000
LSW OAF CBB OAC 123.000 3.000
LSW CBJ CAW HAW 109.470 3.000
LSW CBJ CAW HAWA 109.470 3.000
LSW CBJ CAW CBE 109.470 3.000
LSW HAW CAW HAWA 107.900 3.000
LSW HAW CAW CBE 109.470 3.000
LSW HAWA CAW CBE 109.470 3.000
LSW CAW CBE CBG 126.000 3.000
LSW CAW CBE CAP 126.000 3.000
LSW CBG CBE CAP 108.000 3.000
LSW CBE CBG CAO 126.000 3.000
LSW CBE CBG CBF 108.000 3.000
LSW CAO CBG CBF 120.000 3.000
LSW CBG CAO HAO 120.000 3.000
LSW CBG CAO CAK 120.000 3.000
LSW HAO CAO CAK 120.000 3.000
LSW CAO CAK HAK 120.000 3.000
LSW CAO CAK CAJ 120.000 3.000
LSW HAK CAK CAJ 120.000 3.000
LSW CBG CBF NXZ 108.000 3.000
LSW CBG CBF CAN 120.000 3.000
LSW NXZ CBF CAN 132.000 3.000
LSW CBF NXZ HNXZ 126.000 3.000
LSW CBF NXZ CAP 108.000 3.000
LSW HNXZ NXZ CAP 126.000 3.000
LSW NXZ CAP HAP 126.000 3.000
LSW NXZ CAP CBE 108.000 3.000
LSW HAP CAP CBE 126.000 3.000
LSW CBF CAN HAN 120.000 3.000
LSW CBF CAN CAJ 120.000 3.000
LSW HAN CAN CAJ 120.000 3.000
LSW CAN CAJ HAJ 120.000 3.000
LSW CAN CAJ CAK 120.000 3.000
LSW HAJ CAJ CAK 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
LSW var_1 OXT C CA N 153.267 20.000 3
LSW var_2 C CA CB CAT 174.987 20.000 3
LSW var_3 CA CB CAT CBD -179.991 20.000 3
LSW var_4 CB CAT CBD CAM -89.712 20.000 2
LSW CONST_1 CAT CBD CAL CAH 180.000 0.000 0
LSW CONST_2 CBD CAL CAH CAG 0.000 0.000 0
LSW CONST_3 CAT CBD CAM CAI 180.000 0.000 0
LSW CONST_4 CBD CAM CAI CAG 0.000 0.000 0
LSW CONST_5 CAM CAI CAG CAH 0.000 0.000 0
LSW CONST_6 CAI CAG CAH CAL 0.000 0.000 0
LSW var_5 C CA N CBI -83.582 20.000 3
LSW var_6 CA N CBI CBC -84.918 20.000 3
LSW var_7 N CBI CAU CAS -62.984 20.000 3
LSW var_8 CBI CAU CAS CAR 176.968 20.000 3
LSW var_9 CAU CAS CAR CAQ -179.986 20.000 3
LSW var_10 CAS CAR CAQ NAA -179.976 20.000 3
LSW var_11 CAR CAQ NAA HNAA 56.023 20.000 1
LSW var_12 N CBI CBC NAX 179.982 20.000 3
LSW CONST_7 CBI CBC NAX CBJ 180.000 0.000 0
LSW var_13 CBC NAX CBJ CAW 155.043 20.000 3
LSW var_14 NAX CBJ CBB OAC 0.046 20.000 3
LSW var_15 NAX CBJ CAW CBE -64.992 20.000 3
LSW var_16 CBJ CAW CBE CBG 84.835 20.000 2
LSW CONST_8 CAW CBE CBG CBF 180.000 0.000 0
LSW CONST_9 CBE CBG CAO CAK 180.000 0.000 0
LSW CONST_10 CBG CAO CAK CAJ 0.000 0.000 0
LSW CONST_11 CBE CBG CBF CAN 180.000 0.000 0
LSW CONST_12 CBG CBF NXZ CAP 0.000 0.000 0
LSW CONST_13 CBF NXZ CAP CBE 0.000 0.000 0
LSW CONST_14 NXZ CAP CBE CAW 180.000 0.000 0
LSW CONST_15 CBG CBF CAN CAJ 0.000 0.000 0
LSW CONST_16 CBF CAN CAJ CAK 0.000 0.000 0
LSW CONST_17 CAN CAJ CAK CAO 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
LSW chir_01 CA C N CB negativ
LSW chir_02 CBI N CAU CBC negativ
LSW chir_03 CBJ CAW NAX CBB 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
LSW plan-1 C 0.020
LSW plan-1 O 0.020
LSW plan-1 CA 0.020
LSW plan-1 OXT 0.020
LSW plan-2 N 0.020
LSW plan-2 CA 0.020
LSW plan-2 CBI 0.020
LSW plan-2 HN 0.020
LSW plan-3 NAA 0.020
LSW plan-3 CAQ 0.020
LSW plan-3 HNAA 0.020
LSW plan-3 HNAB 0.020
LSW plan-4 CAG 0.020
LSW plan-4 CAH 0.020
LSW plan-4 CAI 0.020
LSW plan-4 HAG 0.020
LSW plan-4 CAL 0.020
LSW plan-4 CAM 0.020
LSW plan-4 CBD 0.020
LSW plan-4 HAH 0.020
LSW plan-4 HAI 0.020
LSW plan-4 HAL 0.020
LSW plan-4 HAM 0.020
LSW plan-4 CAT 0.020
LSW plan-5 CAJ 0.020
LSW plan-5 CAK 0.020
LSW plan-5 CAN 0.020
LSW plan-5 HAJ 0.020
LSW plan-5 CAO 0.020
LSW plan-5 HAK 0.020
LSW plan-5 CBF 0.020
LSW plan-5 HAN 0.020
LSW plan-5 CBG 0.020
LSW plan-5 HAO 0.020
LSW plan-5 CAP 0.020
LSW plan-5 CBE 0.020
LSW plan-5 NXZ 0.020
LSW plan-5 HAP 0.020
LSW plan-5 CAW 0.020
LSW plan-5 HNXZ 0.020
LSW plan-6 NAX 0.020
LSW plan-6 CBC 0.020
LSW plan-6 CBJ 0.020
LSW plan-6 HNAX 0.020
LSW plan-7 CBB 0.020
LSW plan-7 OAC 0.020
LSW plan-7 OAF 0.020
LSW plan-7 CBJ 0.020
LSW plan-8 CBC 0.020
LSW plan-8 OAD 0.020
LSW plan-8 NAX 0.020
LSW plan-8 CBI 0.020
LSW plan-8 HNAX 0.020
# ------------------------------------------------------
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