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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
SVC SVC 'N-ACETYL-L-LEUCYL-N-[(1S)-4-{[AMINO(' non-polymer 70 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SVC
#
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
SVC OAO O O 0.000 0.000 0.000 0.000
SVC CAN C C 0.000 -0.708 -0.323 0.930
SVC CAM C CH1 0.000 -2.118 -0.792 0.676
SVC HAM H H 0.000 -2.824 -0.128 1.193
SVC CAP C CH2 0.000 -2.282 -2.219 1.200
SVC HAP1 H H 0.000 -1.993 -2.255 2.253
SVC HAP2 H H 0.000 -1.645 -2.894 0.625
SVC CAQ C CH1 0.000 -3.744 -2.650 1.056
SVC HAQ H H 0.000 -4.061 -2.528 0.011
SVC CAR C CH3 0.000 -4.623 -1.783 1.959
SVC HAR3 H H 0.000 -4.526 -0.766 1.677
SVC HAR2 H H 0.000 -5.635 -2.080 1.860
SVC HAR1 H H 0.000 -4.319 -1.899 2.967
SVC CAS C CH3 0.000 -3.885 -4.118 1.464
SVC HAS3 H H 0.000 -4.897 -4.418 1.363
SVC HAS2 H H 0.000 -3.276 -4.719 0.839
SVC HAS1 H H 0.000 -3.581 -4.237 2.471
SVC NAL N NH1 0.000 -2.388 -0.766 -0.764
SVC HNAL H H 0.000 -1.626 -0.839 -1.422
SVC C C C 0.000 -3.656 -0.645 -1.209
SVC O O O 0.000 -4.570 -0.557 -0.417
SVC CA C CH1 0.000 -3.934 -0.619 -2.689
SVC HA H H 0.000 -3.289 -1.350 -3.197
SVC N N NH1 0.000 -5.339 -0.958 -2.928
SVC HN H H 0.000 -5.575 -1.764 -3.489
SVC CAA C C 0.000 -6.316 -0.197 -2.399
SVC OAB O O 0.000 -6.033 0.771 -1.725
SVC CAC C CH3 0.000 -7.762 -0.546 -2.644
SVC HAC3 H H 0.000 -8.385 0.158 -2.155
SVC HAC2 H H 0.000 -7.960 -0.527 -3.685
SVC HAC1 H H 0.000 -7.962 -1.515 -2.265
SVC CB C CH2 0.000 -3.648 0.781 -3.238
SVC HB1 H H 0.000 -2.627 1.070 -2.981
SVC HB2 H H 0.000 -4.349 1.493 -2.797
SVC CG C CH1 0.000 -3.811 0.776 -4.758
SVC HG H H 0.000 -4.810 0.399 -5.018
SVC CD2 C CH3 0.000 -2.746 -0.128 -5.382
SVC HD23 H H 0.000 -2.858 -0.131 -6.436
SVC HD22 H H 0.000 -1.783 0.235 -5.132
SVC HD21 H H 0.000 -2.858 -1.114 -5.013
SVC CD1 C CH3 0.000 -3.648 2.200 -5.293
SVC HD13 H H 0.000 -3.760 2.198 -6.347
SVC HD12 H H 0.000 -4.385 2.828 -4.862
SVC HD11 H H 0.000 -2.685 2.565 -5.043
SVC NAT N NH1 0.000 -0.234 -0.264 2.190
SVC HNAT H H 0.000 -0.824 -0.533 2.964
SVC CAU C CH1 0.000 1.136 0.191 2.437
SVC HAU H H 0.000 1.399 0.974 1.712
SVC CAV C CH2 0.000 2.100 -0.988 2.287
SVC HAV1 H H 0.000 3.128 -0.631 2.381
SVC HAV2 H H 0.000 1.963 -1.445 1.305
SVC OAW O OH1 0.000 1.833 -1.955 3.306
SVC HOAW H H 0.000 2.443 -2.699 3.210
SVC CAX C CH2 0.000 1.238 0.755 3.856
SVC HAX1 H H 0.000 2.277 1.011 4.072
SVC HAX2 H H 0.000 0.892 0.005 4.570
SVC CAY C CH2 0.000 0.368 2.009 3.969
SVC HAY1 H H 0.000 -0.671 1.752 3.752
SVC HAY2 H H 0.000 0.714 2.757 3.253
SVC CAZ C CH2 0.000 0.470 2.573 5.388
SVC HAZ1 H H 0.000 1.510 2.829 5.603
SVC HAZ2 H H 0.000 0.126 1.824 6.103
SVC NBA N NH1 0.000 -0.363 3.773 5.497
SVC HNBA H H 0.000 -0.887 4.098 4.697
SVC CBB C C 0.000 -0.429 4.458 6.688
SVC NBC N N 0.000 -1.171 5.526 6.785
SVC HNBC H H 0.000 -1.676 5.846 6.031
SVC NBD N NH2 0.000 0.284 4.016 7.776
SVC HBD2 H H 0.000 0.243 4.514 8.663
SVC HBD1 H H 0.000 0.867 3.183 7.714
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
SVC OAO n/a CAN START
SVC CAN OAO NAT .
SVC CAM CAN NAL .
SVC HAM CAM . .
SVC CAP CAM CAQ .
SVC HAP1 CAP . .
SVC HAP2 CAP . .
SVC CAQ CAP CAS .
SVC HAQ CAQ . .
SVC CAR CAQ HAR1 .
SVC HAR3 CAR . .
SVC HAR2 CAR . .
SVC HAR1 CAR . .
SVC CAS CAQ HAS1 .
SVC HAS3 CAS . .
SVC HAS2 CAS . .
SVC HAS1 CAS . .
SVC NAL CAM C .
SVC HNAL NAL . .
SVC C NAL CA .
SVC O C . .
SVC CA C CB .
SVC HA CA . .
SVC N CA CAA .
SVC HN N . .
SVC CAA N CAC .
SVC OAB CAA . .
SVC CAC CAA HAC1 .
SVC HAC3 CAC . .
SVC HAC2 CAC . .
SVC HAC1 CAC . .
SVC CB CA CG .
SVC HB1 CB . .
SVC HB2 CB . .
SVC CG CB CD1 .
SVC HG CG . .
SVC CD2 CG HD21 .
SVC HD23 CD2 . .
SVC HD22 CD2 . .
SVC HD21 CD2 . .
SVC CD1 CG HD11 .
SVC HD13 CD1 . .
SVC HD12 CD1 . .
SVC HD11 CD1 . .
SVC NAT CAN CAU .
SVC HNAT NAT . .
SVC CAU NAT CAX .
SVC HAU CAU . .
SVC CAV CAU OAW .
SVC HAV1 CAV . .
SVC HAV2 CAV . .
SVC OAW CAV HOAW .
SVC HOAW OAW . .
SVC CAX CAU CAY .
SVC HAX1 CAX . .
SVC HAX2 CAX . .
SVC CAY CAX CAZ .
SVC HAY1 CAY . .
SVC HAY2 CAY . .
SVC CAZ CAY NBA .
SVC HAZ1 CAZ . .
SVC HAZ2 CAZ . .
SVC NBA CAZ CBB .
SVC HNBA NBA . .
SVC CBB NBA NBD .
SVC NBC CBB HNBC .
SVC HNBC NBC . .
SVC NBD CBB HBD1 .
SVC HBD2 NBD . .
SVC HBD1 NBD . END
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
SVC CD1 CG single 1.524 0.020
SVC HD11 CD1 single 1.059 0.020
SVC HD12 CD1 single 1.059 0.020
SVC HD13 CD1 single 1.059 0.020
SVC CG CB single 1.524 0.020
SVC CD2 CG single 1.524 0.020
SVC HG CG single 1.099 0.020
SVC HD21 CD2 single 1.059 0.020
SVC HD22 CD2 single 1.059 0.020
SVC HD23 CD2 single 1.059 0.020
SVC CB CA single 1.524 0.020
SVC HB1 CB single 1.092 0.020
SVC HB2 CB single 1.092 0.020
SVC CA C single 1.500 0.020
SVC N CA single 1.450 0.020
SVC HA CA single 1.099 0.020
SVC CAA N single 1.330 0.020
SVC HN N single 1.010 0.020
SVC CAC CAA single 1.500 0.020
SVC OAB CAA double 1.220 0.020
SVC HAC1 CAC single 1.059 0.020
SVC HAC2 CAC single 1.059 0.020
SVC HAC3 CAC single 1.059 0.020
SVC O C double 1.220 0.020
SVC C NAL single 1.330 0.020
SVC NAL CAM single 1.450 0.020
SVC HNAL NAL single 1.010 0.020
SVC CAM CAN single 1.500 0.020
SVC CAP CAM single 1.524 0.020
SVC HAM CAM single 1.099 0.020
SVC CAQ CAP single 1.524 0.020
SVC HAP1 CAP single 1.092 0.020
SVC HAP2 CAP single 1.092 0.020
SVC CAS CAQ single 1.524 0.020
SVC CAR CAQ single 1.524 0.020
SVC HAQ CAQ single 1.099 0.020
SVC HAS1 CAS single 1.059 0.020
SVC HAS2 CAS single 1.059 0.020
SVC HAS3 CAS single 1.059 0.020
SVC HAR1 CAR single 1.059 0.020
SVC HAR2 CAR single 1.059 0.020
SVC HAR3 CAR single 1.059 0.020
SVC CAN OAO double 1.220 0.020
SVC NAT CAN single 1.330 0.020
SVC CAU NAT single 1.450 0.020
SVC HNAT NAT single 1.010 0.020
SVC CAX CAU single 1.524 0.020
SVC CAV CAU single 1.524 0.020
SVC HAU CAU single 1.099 0.020
SVC OAW CAV single 1.432 0.020
SVC HOAW OAW single 0.967 0.020
SVC CAY CAX single 1.524 0.020
SVC HAX1 CAX single 1.092 0.020
SVC HAX2 CAX single 1.092 0.020
SVC CAZ CAY single 1.524 0.020
SVC HAY1 CAY single 1.092 0.020
SVC HAY2 CAY single 1.092 0.020
SVC NBA CAZ single 1.450 0.020
SVC HAZ1 CAZ single 1.092 0.020
SVC HAZ2 CAZ single 1.092 0.020
SVC CBB NBA single 1.330 0.020
SVC HNBA NBA single 1.010 0.020
SVC NBD CBB single 1.332 0.020
SVC NBC CBB double 1.260 0.020
SVC HBD1 NBD single 1.010 0.020
SVC HBD2 NBD single 1.010 0.020
SVC HNBC NBC single 0.954 0.020
SVC HAV1 CAV single 1.092 0.020
SVC HAV2 CAV single 1.092 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
SVC OAO CAN CAM 120.500 3.000
SVC OAO CAN NAT 123.000 3.000
SVC CAM CAN NAT 116.500 3.000
SVC CAN CAM HAM 108.810 3.000
SVC CAN CAM CAP 109.470 3.000
SVC CAN CAM NAL 111.600 3.000
SVC HAM CAM CAP 108.340 3.000
SVC HAM CAM NAL 108.550 3.000
SVC CAP CAM NAL 110.000 3.000
SVC CAM CAP HAP1 109.470 3.000
SVC CAM CAP HAP2 109.470 3.000
SVC CAM CAP CAQ 111.000 3.000
SVC HAP1 CAP HAP2 107.900 3.000
SVC HAP1 CAP CAQ 109.470 3.000
SVC HAP2 CAP CAQ 109.470 3.000
SVC CAP CAQ HAQ 108.340 3.000
SVC CAP CAQ CAR 111.000 3.000
SVC CAP CAQ CAS 111.000 3.000
SVC HAQ CAQ CAR 108.340 3.000
SVC HAQ CAQ CAS 108.340 3.000
SVC CAR CAQ CAS 111.000 3.000
SVC CAQ CAR HAR3 109.470 3.000
SVC CAQ CAR HAR2 109.470 3.000
SVC CAQ CAR HAR1 109.470 3.000
SVC HAR3 CAR HAR2 109.470 3.000
SVC HAR3 CAR HAR1 109.470 3.000
SVC HAR2 CAR HAR1 109.470 3.000
SVC CAQ CAS HAS3 109.470 3.000
SVC CAQ CAS HAS2 109.470 3.000
SVC CAQ CAS HAS1 109.470 3.000
SVC HAS3 CAS HAS2 109.470 3.000
SVC HAS3 CAS HAS1 109.470 3.000
SVC HAS2 CAS HAS1 109.470 3.000
SVC CAM NAL HNAL 118.500 3.000
SVC CAM NAL C 121.500 3.000
SVC HNAL NAL C 120.000 3.000
SVC NAL C O 123.000 3.000
SVC NAL C CA 116.500 3.000
SVC O C CA 120.500 3.000
SVC C CA HA 108.810 3.000
SVC C CA N 111.600 3.000
SVC C CA CB 109.470 3.000
SVC HA CA N 108.550 3.000
SVC HA CA CB 108.340 3.000
SVC N CA CB 110.000 3.000
SVC CA N HN 118.500 3.000
SVC CA N CAA 121.500 3.000
SVC HN N CAA 120.000 3.000
SVC N CAA OAB 123.000 3.000
SVC N CAA CAC 116.500 3.000
SVC OAB CAA CAC 123.000 3.000
SVC CAA CAC HAC3 109.470 3.000
SVC CAA CAC HAC2 109.470 3.000
SVC CAA CAC HAC1 109.470 3.000
SVC HAC3 CAC HAC2 109.470 3.000
SVC HAC3 CAC HAC1 109.470 3.000
SVC HAC2 CAC HAC1 109.470 3.000
SVC CA CB HB1 109.470 3.000
SVC CA CB HB2 109.470 3.000
SVC CA CB CG 111.000 3.000
SVC HB1 CB HB2 107.900 3.000
SVC HB1 CB CG 109.470 3.000
SVC HB2 CB CG 109.470 3.000
SVC CB CG HG 108.340 3.000
SVC CB CG CD2 111.000 3.000
SVC CB CG CD1 111.000 3.000
SVC HG CG CD2 108.340 3.000
SVC HG CG CD1 108.340 3.000
SVC CD2 CG CD1 111.000 3.000
SVC CG CD2 HD23 109.470 3.000
SVC CG CD2 HD22 109.470 3.000
SVC CG CD2 HD21 109.470 3.000
SVC HD23 CD2 HD22 109.470 3.000
SVC HD23 CD2 HD21 109.470 3.000
SVC HD22 CD2 HD21 109.470 3.000
SVC CG CD1 HD13 109.470 3.000
SVC CG CD1 HD12 109.470 3.000
SVC CG CD1 HD11 109.470 3.000
SVC HD13 CD1 HD12 109.470 3.000
SVC HD13 CD1 HD11 109.470 3.000
SVC HD12 CD1 HD11 109.470 3.000
SVC CAN NAT HNAT 120.000 3.000
SVC CAN NAT CAU 121.500 3.000
SVC HNAT NAT CAU 118.500 3.000
SVC NAT CAU HAU 108.550 3.000
SVC NAT CAU CAV 110.000 3.000
SVC NAT CAU CAX 110.000 3.000
SVC HAU CAU CAV 108.340 3.000
SVC HAU CAU CAX 108.340 3.000
SVC CAV CAU CAX 109.470 3.000
SVC CAU CAV HAV1 109.470 3.000
SVC CAU CAV HAV2 109.470 3.000
SVC CAU CAV OAW 109.470 3.000
SVC HAV1 CAV HAV2 107.900 3.000
SVC HAV1 CAV OAW 109.470 3.000
SVC HAV2 CAV OAW 109.470 3.000
SVC CAV OAW HOAW 109.470 3.000
SVC CAU CAX HAX1 109.470 3.000
SVC CAU CAX HAX2 109.470 3.000
SVC CAU CAX CAY 111.000 3.000
SVC HAX1 CAX HAX2 107.900 3.000
SVC HAX1 CAX CAY 109.470 3.000
SVC HAX2 CAX CAY 109.470 3.000
SVC CAX CAY HAY1 109.470 3.000
SVC CAX CAY HAY2 109.470 3.000
SVC CAX CAY CAZ 111.000 3.000
SVC HAY1 CAY HAY2 107.900 3.000
SVC HAY1 CAY CAZ 109.470 3.000
SVC HAY2 CAY CAZ 109.470 3.000
SVC CAY CAZ HAZ1 109.470 3.000
SVC CAY CAZ HAZ2 109.470 3.000
SVC CAY CAZ NBA 112.000 3.000
SVC HAZ1 CAZ HAZ2 107.900 3.000
SVC HAZ1 CAZ NBA 109.470 3.000
SVC HAZ2 CAZ NBA 109.470 3.000
SVC CAZ NBA HNBA 118.500 3.000
SVC CAZ NBA CBB 121.500 3.000
SVC HNBA NBA CBB 120.000 3.000
SVC NBA CBB NBC 120.000 3.000
SVC NBA CBB NBD 120.000 3.000
SVC NBC CBB NBD 120.000 3.000
SVC CBB NBC HNBC 120.000 3.000
SVC CBB NBD HBD2 120.000 3.000
SVC CBB NBD HBD1 120.000 3.000
SVC HBD2 NBD HBD1 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
SVC var_1 OAO CAN CAM NAL 0.004 20.000 3
SVC var_2 CAN CAM CAP CAQ 174.989 20.000 3
SVC var_3 CAM CAP CAQ CAS 174.965 20.000 3
SVC var_4 CAP CAQ CAR HAR1 -60.015 20.000 3
SVC var_5 CAP CAQ CAS HAS1 60.079 20.000 3
SVC var_6 CAN CAM NAL C -154.991 20.000 3
SVC CONST_1 CAM NAL C CA 180.000 0.000 0
SVC var_7 NAL C CA CB -80.028 20.000 3
SVC var_8 C CA N CAA 59.938 20.000 3
SVC CONST_2 CA N CAA CAC 180.000 0.000 0
SVC var_9 N CAA CAC HAC1 60.007 20.000 1
SVC var_10 C CA CB CG 175.037 20.000 3
SVC var_11 CA CB CG CD1 175.016 20.000 3
SVC var_12 CB CG CD2 HD21 60.028 20.000 3
SVC var_13 CB CG CD1 HD11 59.990 20.000 3
SVC CONST_3 OAO CAN NAT CAU 0.000 0.000 0
SVC var_14 CAN NAT CAU CAX 155.019 20.000 3
SVC var_15 NAT CAU CAV OAW -65.031 20.000 3
SVC var_16 CAU CAV OAW HOAW -179.997 20.000 1
SVC var_17 NAT CAU CAX CAY -65.029 20.000 3
SVC var_18 CAU CAX CAY CAZ -179.950 20.000 3
SVC var_19 CAX CAY CAZ NBA -179.977 20.000 3
SVC var_20 CAY CAZ NBA CBB -179.994 20.000 3
SVC CONST_4 CAZ NBA CBB NBD 0.000 0.000 0
SVC CONST_5 NBA CBB NBC HNBC 0.000 0.000 0
SVC CONST_6 NBA CBB NBD HBD1 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
SVC chir_01 CG CD1 CD2 CB negativ
SVC chir_02 CA CB N C positiv
SVC chir_03 CAM NAL CAP CAN negativ
SVC chir_04 CAQ CAP CAS CAR negativ
SVC chir_05 CAU NAT CAX CAV 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
SVC plan-1 N 0.020
SVC plan-1 CA 0.020
SVC plan-1 CAA 0.020
SVC plan-1 HN 0.020
SVC plan-2 CAA 0.020
SVC plan-2 N 0.020
SVC plan-2 CAC 0.020
SVC plan-2 OAB 0.020
SVC plan-2 HN 0.020
SVC plan-3 C 0.020
SVC plan-3 CA 0.020
SVC plan-3 O 0.020
SVC plan-3 NAL 0.020
SVC plan-3 HNAL 0.020
SVC plan-4 NAL 0.020
SVC plan-4 C 0.020
SVC plan-4 CAM 0.020
SVC plan-4 HNAL 0.020
SVC plan-5 CAN 0.020
SVC plan-5 CAM 0.020
SVC plan-5 OAO 0.020
SVC plan-5 NAT 0.020
SVC plan-5 HNAT 0.020
SVC plan-6 NAT 0.020
SVC plan-6 CAN 0.020
SVC plan-6 CAU 0.020
SVC plan-6 HNAT 0.020
SVC plan-7 NBA 0.020
SVC plan-7 CAZ 0.020
SVC plan-7 CBB 0.020
SVC plan-7 HNBA 0.020
SVC plan-8 CBB 0.020
SVC plan-8 NBA 0.020
SVC plan-8 NBD 0.020
SVC plan-8 NBC 0.020
SVC plan-8 HNBC 0.020
SVC plan-8 HNBA 0.020
SVC plan-8 HBD2 0.020
SVC plan-8 HBD1 0.020
SVC plan-9 NBD 0.020
SVC plan-9 CBB 0.020
SVC plan-9 HBD1 0.020
SVC plan-9 HBD2 0.020
# ------------------------------------------------------
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