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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
DRH DRH '"(2S)-2-(4-{2-[1,3-BENZOXAZOL-2-YL(H' non-polymer 68 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DRH
#
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
DRH OAD O OC -0.500 0.000 0.000 0.000
DRH CAZ C C 0.000 0.109 -0.435 1.168
DRH OAE O OC -0.500 1.122 -0.218 1.870
DRH CBG C CT 0.000 -0.953 -1.269 1.878
DRH CAC C CH3 0.000 -0.915 -1.031 3.388
DRH HAC3 H H 0.000 -1.312 -0.073 3.606
DRH HAC2 H H 0.000 -1.494 -1.771 3.878
DRH HAC1 H H 0.000 0.086 -1.083 3.730
DRH CAO C CH2 0.000 -0.816 -2.750 1.485
DRH HAO1 H H 0.000 -0.968 -2.809 0.405
DRH HAO2 H H 0.000 -1.616 -3.291 1.995
DRH CAB C CH3 0.000 0.529 -3.371 1.845
DRH HAB3 H H 0.000 1.309 -2.820 1.386
DRH HAB2 H H 0.000 0.658 -3.354 2.897
DRH HAB1 H H 0.000 0.560 -4.374 1.504
DRH OAX O O2 0.000 -2.209 -0.803 1.387
DRH CBB C CR6 0.000 -3.328 -1.401 1.880
DRH CAJ C CR16 0.000 -3.857 -2.523 1.242
DRH HAJ H H 0.000 -3.378 -2.918 0.355
DRH CAH C CR16 0.000 -5.004 -3.136 1.745
DRH HAH H H 0.000 -5.419 -4.008 1.254
DRH CBA C CR6 0.000 -5.609 -2.618 2.880
DRH CAI C CR16 0.000 -5.094 -1.504 3.524
DRH HAI H H 0.000 -5.579 -1.113 4.410
DRH CAK C CR16 0.000 -3.946 -0.891 3.021
DRH HAK H H 0.000 -3.535 -0.020 3.516
DRH CAT C CH2 0.000 -6.851 -3.280 3.425
DRH HAT1 H H 0.000 -7.395 -3.709 2.581
DRH HAT2 H H 0.000 -7.461 -2.505 3.894
DRH CAV C CH2 0.000 -6.544 -4.374 4.444
DRH HAV1 H H 0.000 -5.932 -5.131 3.948
DRH HAV2 H H 0.000 -7.492 -4.820 4.752
DRH NBF N N 0.000 -5.840 -3.868 5.614
DRH CBC C CR5 0.000 -6.528 -3.234 6.648
DRH NAW N NRD5 0.000 -7.796 -3.013 6.724
DRH CBD C CR56 0.000 -7.899 -2.373 7.936
DRH CAL C CR16 0.000 -9.008 -1.859 8.622
DRH HAL H H 0.000 -10.005 -1.933 8.205
DRH CAF C CR16 0.000 -8.788 -1.248 9.865
DRH HAF H H 0.000 -9.629 -0.844 10.414
DRH CAG C CR16 0.000 -7.502 -1.150 10.408
DRH HAG H H 0.000 -7.369 -0.671 11.371
DRH CAM C CR16 0.000 -6.385 -1.657 9.737
DRH HAM H H 0.000 -5.385 -1.588 10.147
DRH CBE C CR56 0.000 -6.641 -2.255 8.509
DRH OAY O O2 0.000 -5.739 -2.824 7.657
DRH CAU C CH2 0.000 -4.392 -4.030 5.667
DRH HAU1 H H 0.000 -3.947 -3.125 6.085
DRH HAU2 H H 0.000 -4.014 -4.185 4.654
DRH CAS C CH2 0.000 -4.024 -5.231 6.539
DRH HAS1 H H 0.000 -4.488 -6.125 6.117
DRH HAS2 H H 0.000 -4.410 -5.062 7.546
DRH CAR C CH2 0.000 -2.506 -5.422 6.599
DRH HAR1 H H 0.000 -2.075 -4.495 6.980
DRH HAR2 H H 0.000 -2.158 -5.591 5.577
DRH CAQ C CH2 0.000 -2.075 -6.592 7.487
DRH HAQ1 H H 0.000 -2.585 -7.486 7.122
DRH HAQ2 H H 0.000 -2.411 -6.372 8.503
DRH CAP C CH2 0.000 -0.563 -6.830 7.489
DRH HAP1 H H 0.000 -0.068 -5.921 7.838
DRH HAP2 H H 0.000 -0.244 -7.047 6.467
DRH CAN C CH2 0.000 -0.188 -7.999 8.401
DRH HAN1 H H 0.000 -0.682 -8.900 8.030
DRH HAN2 H H 0.000 -0.545 -7.779 9.409
DRH CAA C CH3 0.000 1.316 -8.221 8.432
DRH HAA3 H H 0.000 1.796 -7.346 8.788
DRH HAA2 H H 0.000 1.542 -9.032 9.076
DRH HAA1 H H 0.000 1.663 -8.440 7.455
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
DRH OAD n/a CAZ START
DRH CAZ OAD CBG .
DRH OAE CAZ . .
DRH CBG CAZ OAX .
DRH CAC CBG HAC1 .
DRH HAC3 CAC . .
DRH HAC2 CAC . .
DRH HAC1 CAC . .
DRH CAO CBG CAB .
DRH HAO1 CAO . .
DRH HAO2 CAO . .
DRH CAB CAO HAB1 .
DRH HAB3 CAB . .
DRH HAB2 CAB . .
DRH HAB1 CAB . .
DRH OAX CBG CBB .
DRH CBB OAX CAJ .
DRH CAJ CBB CAH .
DRH HAJ CAJ . .
DRH CAH CAJ CBA .
DRH HAH CAH . .
DRH CBA CAH CAT .
DRH CAI CBA CAK .
DRH HAI CAI . .
DRH CAK CAI HAK .
DRH HAK CAK . .
DRH CAT CBA CAV .
DRH HAT1 CAT . .
DRH HAT2 CAT . .
DRH CAV CAT NBF .
DRH HAV1 CAV . .
DRH HAV2 CAV . .
DRH NBF CAV CAU .
DRH CBC NBF NAW .
DRH NAW CBC CBD .
DRH CBD NAW CBE .
DRH CAL CBD CAF .
DRH HAL CAL . .
DRH CAF CAL CAG .
DRH HAF CAF . .
DRH CAG CAF CAM .
DRH HAG CAG . .
DRH CAM CAG HAM .
DRH HAM CAM . .
DRH CBE CBD OAY .
DRH OAY CBE . .
DRH CAU NBF CAS .
DRH HAU1 CAU . .
DRH HAU2 CAU . .
DRH CAS CAU CAR .
DRH HAS1 CAS . .
DRH HAS2 CAS . .
DRH CAR CAS CAQ .
DRH HAR1 CAR . .
DRH HAR2 CAR . .
DRH CAQ CAR CAP .
DRH HAQ1 CAQ . .
DRH HAQ2 CAQ . .
DRH CAP CAQ CAN .
DRH HAP1 CAP . .
DRH HAP2 CAP . .
DRH CAN CAP CAA .
DRH HAN1 CAN . .
DRH HAN2 CAN . .
DRH CAA CAN HAA1 .
DRH HAA3 CAA . .
DRH HAA2 CAA . .
DRH HAA1 CAA . END
DRH CBB CAK . ADD
DRH CBC OAY . ADD
DRH CBE CAM . 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
DRH CAB CAO single 1.513 0.020
DRH HAB1 CAB single 1.059 0.020
DRH HAB2 CAB single 1.059 0.020
DRH HAB3 CAB single 1.059 0.020
DRH CAO CBG single 1.524 0.020
DRH HAO1 CAO single 1.092 0.020
DRH HAO2 CAO single 1.092 0.020
DRH OAX CBG single 1.426 0.020
DRH CAC CBG single 1.524 0.020
DRH CBG CAZ single 1.507 0.020
DRH CAZ OAD deloc 1.250 0.020
DRH OAE CAZ deloc 1.250 0.020
DRH HAC1 CAC single 1.059 0.020
DRH HAC2 CAC single 1.059 0.020
DRH HAC3 CAC single 1.059 0.020
DRH CBB OAX single 1.370 0.020
DRH CAJ CBB double 1.390 0.020
DRH CBB CAK single 1.390 0.020
DRH CAK CAI double 1.390 0.020
DRH HAK CAK single 1.083 0.020
DRH CAI CBA single 1.390 0.020
DRH HAI CAI single 1.083 0.020
DRH CAH CAJ single 1.390 0.020
DRH HAJ CAJ single 1.083 0.020
DRH CBA CAH double 1.390 0.020
DRH HAH CAH single 1.083 0.020
DRH CAT CBA single 1.511 0.020
DRH CAV CAT single 1.524 0.020
DRH HAT1 CAT single 1.092 0.020
DRH HAT2 CAT single 1.092 0.020
DRH NBF CAV single 1.455 0.020
DRH HAV1 CAV single 1.092 0.020
DRH HAV2 CAV single 1.092 0.020
DRH CBC NBF single 1.365 0.020
DRH CAU NBF single 1.455 0.020
DRH CAS CAU single 1.524 0.020
DRH HAU1 CAU single 1.092 0.020
DRH HAU2 CAU single 1.092 0.020
DRH CAR CAS single 1.524 0.020
DRH HAS1 CAS single 1.092 0.020
DRH HAS2 CAS single 1.092 0.020
DRH CAQ CAR single 1.524 0.020
DRH HAR1 CAR single 1.092 0.020
DRH HAR2 CAR single 1.092 0.020
DRH CAP CAQ single 1.524 0.020
DRH HAQ1 CAQ single 1.092 0.020
DRH HAQ2 CAQ single 1.092 0.020
DRH CAN CAP single 1.524 0.020
DRH HAP1 CAP single 1.092 0.020
DRH HAP2 CAP single 1.092 0.020
DRH CAA CAN single 1.513 0.020
DRH HAN1 CAN single 1.092 0.020
DRH HAN2 CAN single 1.092 0.020
DRH HAA1 CAA single 1.059 0.020
DRH HAA2 CAA single 1.059 0.020
DRH HAA3 CAA single 1.059 0.020
DRH NAW CBC double 1.350 0.020
DRH CBC OAY single 1.370 0.020
DRH OAY CBE single 1.329 0.020
DRH CBE CAM double 1.390 0.020
DRH CBE CBD single 1.490 0.020
DRH CAM CAG single 1.390 0.020
DRH HAM CAM single 1.083 0.020
DRH CAG CAF double 1.390 0.020
DRH HAG CAG single 1.083 0.020
DRH CAF CAL single 1.390 0.020
DRH HAF CAF single 1.083 0.020
DRH CAL CBD double 1.390 0.020
DRH HAL CAL single 1.083 0.020
DRH CBD NAW single 1.350 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
DRH OAD CAZ OAE 123.000 3.000
DRH OAD CAZ CBG 118.500 3.000
DRH OAE CAZ CBG 118.500 3.000
DRH CAZ CBG CAO 109.470 3.000
DRH CAZ CBG CAC 109.470 3.000
DRH CAZ CBG OAX 109.470 3.000
DRH CAO CBG CAC 111.000 3.000
DRH CAO CBG OAX 109.470 3.000
DRH CAC CBG OAX 109.470 3.000
DRH CBG CAO HAO1 109.470 3.000
DRH CBG CAO HAO2 109.470 3.000
DRH CBG CAO CAB 111.000 3.000
DRH HAO1 CAO HAO2 107.900 3.000
DRH HAO1 CAO CAB 109.470 3.000
DRH HAO2 CAO CAB 109.470 3.000
DRH CAO CAB HAB3 109.470 3.000
DRH CAO CAB HAB2 109.470 3.000
DRH CAO CAB HAB1 109.470 3.000
DRH HAB3 CAB HAB2 109.470 3.000
DRH HAB3 CAB HAB1 109.470 3.000
DRH HAB2 CAB HAB1 109.470 3.000
DRH CBG CAC HAC3 109.470 3.000
DRH CBG CAC HAC2 109.470 3.000
DRH CBG CAC HAC1 109.470 3.000
DRH HAC3 CAC HAC2 109.470 3.000
DRH HAC3 CAC HAC1 109.470 3.000
DRH HAC2 CAC HAC1 109.470 3.000
DRH CBG OAX CBB 120.000 3.000
DRH OAX CBB CAJ 120.000 3.000
DRH OAX CBB CAK 120.000 3.000
DRH CAJ CBB CAK 120.000 3.000
DRH CBB CAJ HAJ 120.000 3.000
DRH CBB CAJ CAH 120.000 3.000
DRH HAJ CAJ CAH 120.000 3.000
DRH CAJ CAH HAH 120.000 3.000
DRH CAJ CAH CBA 120.000 3.000
DRH HAH CAH CBA 120.000 3.000
DRH CAH CBA CAI 120.000 3.000
DRH CAH CBA CAT 120.000 3.000
DRH CAI CBA CAT 120.000 3.000
DRH CBA CAI HAI 120.000 3.000
DRH CBA CAI CAK 120.000 3.000
DRH HAI CAI CAK 120.000 3.000
DRH CAI CAK HAK 120.000 3.000
DRH CAI CAK CBB 120.000 3.000
DRH HAK CAK CBB 120.000 3.000
DRH CBA CAT HAT1 109.470 3.000
DRH CBA CAT HAT2 109.470 3.000
DRH CBA CAT CAV 109.470 3.000
DRH HAT1 CAT HAT2 107.900 3.000
DRH HAT1 CAT CAV 109.470 3.000
DRH HAT2 CAT CAV 109.470 3.000
DRH CAT CAV HAV1 109.470 3.000
DRH CAT CAV HAV2 109.470 3.000
DRH CAT CAV NBF 105.000 3.000
DRH HAV1 CAV HAV2 107.900 3.000
DRH HAV1 CAV NBF 109.470 3.000
DRH HAV2 CAV NBF 109.470 3.000
DRH CAV NBF CBC 120.000 3.000
DRH CAV NBF CAU 120.000 3.000
DRH CBC NBF CAU 120.000 3.000
DRH NBF CBC NAW 108.000 3.000
DRH NBF CBC OAY 108.000 3.000
DRH NAW CBC OAY 108.000 3.000
DRH CBC NAW CBD 108.000 3.000
DRH NAW CBD CAL 132.000 3.000
DRH NAW CBD CBE 108.000 3.000
DRH CAL CBD CBE 120.000 3.000
DRH CBD CAL HAL 120.000 3.000
DRH CBD CAL CAF 120.000 3.000
DRH HAL CAL CAF 120.000 3.000
DRH CAL CAF HAF 120.000 3.000
DRH CAL CAF CAG 120.000 3.000
DRH HAF CAF CAG 120.000 3.000
DRH CAF CAG HAG 120.000 3.000
DRH CAF CAG CAM 120.000 3.000
DRH HAG CAG CAM 120.000 3.000
DRH CAG CAM HAM 120.000 3.000
DRH CAG CAM CBE 120.000 3.000
DRH HAM CAM CBE 120.000 3.000
DRH CBD CBE OAY 120.000 3.000
DRH CBD CBE CAM 120.000 3.000
DRH OAY CBE CAM 120.000 3.000
DRH CBE OAY CBC 120.000 3.000
DRH NBF CAU HAU1 109.470 3.000
DRH NBF CAU HAU2 109.470 3.000
DRH NBF CAU CAS 105.000 3.000
DRH HAU1 CAU HAU2 107.900 3.000
DRH HAU1 CAU CAS 109.470 3.000
DRH HAU2 CAU CAS 109.470 3.000
DRH CAU CAS HAS1 109.470 3.000
DRH CAU CAS HAS2 109.470 3.000
DRH CAU CAS CAR 111.000 3.000
DRH HAS1 CAS HAS2 107.900 3.000
DRH HAS1 CAS CAR 109.470 3.000
DRH HAS2 CAS CAR 109.470 3.000
DRH CAS CAR HAR1 109.470 3.000
DRH CAS CAR HAR2 109.470 3.000
DRH CAS CAR CAQ 111.000 3.000
DRH HAR1 CAR HAR2 107.900 3.000
DRH HAR1 CAR CAQ 109.470 3.000
DRH HAR2 CAR CAQ 109.470 3.000
DRH CAR CAQ HAQ1 109.470 3.000
DRH CAR CAQ HAQ2 109.470 3.000
DRH CAR CAQ CAP 111.000 3.000
DRH HAQ1 CAQ HAQ2 107.900 3.000
DRH HAQ1 CAQ CAP 109.470 3.000
DRH HAQ2 CAQ CAP 109.470 3.000
DRH CAQ CAP HAP1 109.470 3.000
DRH CAQ CAP HAP2 109.470 3.000
DRH CAQ CAP CAN 111.000 3.000
DRH HAP1 CAP HAP2 107.900 3.000
DRH HAP1 CAP CAN 109.470 3.000
DRH HAP2 CAP CAN 109.470 3.000
DRH CAP CAN HAN1 109.470 3.000
DRH CAP CAN HAN2 109.470 3.000
DRH CAP CAN CAA 111.000 3.000
DRH HAN1 CAN HAN2 107.900 3.000
DRH HAN1 CAN CAA 109.470 3.000
DRH HAN2 CAN CAA 109.470 3.000
DRH CAN CAA HAA3 109.470 3.000
DRH CAN CAA HAA2 109.470 3.000
DRH CAN CAA HAA1 109.470 3.000
DRH HAA3 CAA HAA2 109.470 3.000
DRH HAA3 CAA HAA1 109.470 3.000
DRH HAA2 CAA HAA1 109.470 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
DRH var_1 OAD CAZ CBG OAX -32.986 20.000 1
DRH var_2 CAZ CBG CAO CAB 60.359 20.000 1
DRH var_3 CBG CAO CAB HAB1 -177.463 20.000 3
DRH var_4 CAZ CBG CAC HAC1 -46.985 20.000 1
DRH var_5 CAZ CBG OAX CBB -179.975 20.000 1
DRH var_6 CBG OAX CBB CAJ -90.083 20.000 1
DRH CONST_1 OAX CBB CAK CAI 180.000 0.000 0
DRH CONST_2 OAX CBB CAJ CAH 180.000 0.000 0
DRH CONST_3 CBB CAJ CAH CBA 0.000 0.000 0
DRH CONST_4 CAJ CAH CBA CAT 180.000 0.000 0
DRH CONST_5 CAH CBA CAI CAK 0.000 0.000 0
DRH CONST_6 CBA CAI CAK CBB 0.000 0.000 0
DRH var_7 CAH CBA CAT CAV 89.976 20.000 2
DRH var_8 CBA CAT CAV NBF 61.145 20.000 3
DRH var_9 CAT CAV NBF CAU -98.685 20.000 1
DRH var_10 CAV NBF CBC NAW 0.003 20.000 1
DRH CONST_7 NBF CBC OAY CBE 180.000 0.000 0
DRH CONST_8 NBF CBC NAW CBD 180.000 0.000 0
DRH CONST_9 CBC NAW CBD CBE 0.000 0.000 0
DRH CONST_10 NAW CBD CAL CAF 180.000 0.000 0
DRH CONST_11 CBD CAL CAF CAG 0.000 0.000 0
DRH CONST_12 CAL CAF CAG CAM 0.000 0.000 0
DRH CONST_13 CAF CAG CAM CBE 0.000 0.000 0
DRH CONST_14 NAW CBD CBE OAY 0.000 0.000 0
DRH CONST_15 CBD CBE CAM CAG 0.000 0.000 0
DRH CONST_16 CBD CBE OAY CBC 0.000 0.000 0
DRH var_11 CAV NBF CAU CAS -99.630 20.000 1
DRH var_12 NBF CAU CAS CAR 179.635 20.000 3
DRH var_13 CAU CAS CAR CAQ 178.597 20.000 3
DRH var_14 CAS CAR CAQ CAP 176.953 20.000 3
DRH var_15 CAR CAQ CAP CAN 179.470 20.000 3
DRH var_16 CAQ CAP CAN CAA -178.685 20.000 3
DRH var_17 CAP CAN CAA HAA1 -60.308 20.000 3
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
DRH chir_01 CBG CAO CAZ CAC 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
DRH plan-1 CAZ 0.020
DRH plan-1 CBG 0.020
DRH plan-1 OAE 0.020
DRH plan-1 OAD 0.020
DRH plan-2 CBB 0.020
DRH plan-2 OAX 0.020
DRH plan-2 CAK 0.020
DRH plan-2 CAJ 0.020
DRH plan-2 CAI 0.020
DRH plan-2 CAH 0.020
DRH plan-2 CBA 0.020
DRH plan-2 HAK 0.020
DRH plan-2 HAI 0.020
DRH plan-2 HAJ 0.020
DRH plan-2 HAH 0.020
DRH plan-2 CAT 0.020
DRH plan-3 NBF 0.020
DRH plan-3 CAV 0.020
DRH plan-3 CAU 0.020
DRH plan-3 CBC 0.020
DRH plan-4 CBC 0.020
DRH plan-4 NBF 0.020
DRH plan-4 OAY 0.020
DRH plan-4 NAW 0.020
DRH plan-4 CBD 0.020
DRH plan-4 CBE 0.020
DRH plan-4 CAM 0.020
DRH plan-4 CAG 0.020
DRH plan-4 CAF 0.020
DRH plan-4 CAL 0.020
DRH plan-4 HAM 0.020
DRH plan-4 HAG 0.020
DRH plan-4 HAF 0.020
DRH plan-4 HAL 0.020
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