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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
MID MID '1-[N-(naphthalen-2-ylsulfonyl)glycyl' non-polymer 68 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MID
#
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
MID O1 O O 0.000 0.000 0.000 0.000
MID CB C C 0.000 0.065 -0.762 -0.942
MID N11 N N 0.000 1.102 -0.685 -1.800
MID C61 C CH2 0.000 1.143 -1.531 -3.002
MID H61 H H 0.000 1.062 -0.906 -3.894
MID H62 H H 0.000 0.314 -2.241 -2.980
MID C51 C CH2 0.000 2.467 -2.292 -3.028
MID H51 H H 0.000 2.550 -2.846 -3.965
MID H52 H H 0.000 2.503 -2.989 -2.189
MID C41 C CH2 0.000 3.626 -1.298 -2.918
MID H41 H H 0.000 3.575 -0.589 -3.747
MID H42 H H 0.000 4.573 -1.840 -2.961
MID C31 C CH2 0.000 3.528 -0.542 -1.592
MID H31 H H 0.000 4.369 0.148 -1.503
MID H32 H H 0.000 3.554 -1.254 -0.764
MID C21 C CH2 0.000 2.214 0.243 -1.551
MID H22 H H 0.000 2.222 1.018 -2.319
MID H21 H H 0.000 2.090 0.706 -0.570
MID CA1 C CH1 0.000 -1.011 -1.795 -1.151
MID HA H H 0.000 -1.231 -1.883 -2.224
MID CB1 C CH2 0.000 -0.532 -3.147 -0.616
MID HB2 H H 0.000 -0.405 -3.085 0.467
MID HB3 H H 0.000 0.423 -3.403 -1.080
MID CG C CR6 0.000 -1.552 -4.207 -0.944
MID CD2 C CR16 0.000 -2.572 -4.481 -0.050
MID HD2 H H 0.000 -2.635 -3.934 0.882
MID CE2 C CR16 0.000 -3.509 -5.451 -0.345
MID HE2 H H 0.000 -4.307 -5.665 0.354
MID CZ C CR6 0.000 -3.424 -6.156 -1.546
MID CF C C 0.000 -4.427 -7.197 -1.868
MID NG2 N NH2 0.000 -5.446 -7.469 -0.983
MID HG22 H H 0.000 -6.142 -8.183 -1.192
MID HG21 H H 0.000 -5.523 -6.961 -0.103
MID NG1 N N 0.000 -4.344 -7.856 -2.988
MID HG1 H H 0.000 -4.988 -8.535 -3.210
MID CE1 C CR16 0.000 -2.391 -5.877 -2.440
MID HE1 H H 0.000 -2.319 -6.423 -3.372
MID CD1 C CR16 0.000 -1.461 -4.906 -2.134
MID HD1 H H 0.000 -0.657 -4.690 -2.827
MID N1 N NH1 0.000 -2.223 -1.389 -0.436
MID H2 H H 0.000 -2.403 -1.741 0.494
MID C C C 0.000 -3.099 -0.546 -1.018
MID O O O 0.000 -2.883 -0.125 -2.135
MID CA C CH2 0.000 -4.346 -0.128 -0.282
MID HA2 H H 0.000 -4.069 0.378 0.645
MID HA3 H H 0.000 -4.944 -1.012 -0.049
MID N N NH1 0.000 -5.127 0.783 -1.123
MID H H H 0.000 -4.702 1.210 -1.934
MID S S ST 0.000 -6.705 1.112 -0.744
MID O1S O OS 0.000 -7.331 -0.143 -0.510
MID O2S O OS 0.000 -7.165 2.041 -1.715
MID C2 C CR6 0.000 -6.705 1.963 0.799
MID C3 C CR16 0.000 -6.785 1.236 1.984
MID H3 H H 0.000 -6.846 0.155 1.943
MID C4 C CR16 0.000 -6.788 1.863 3.192
MID H4 H H 0.000 -6.852 1.284 4.105
MID C10 C CR66 0.000 -6.708 3.265 3.248
MID C5 C CR16 0.000 -6.707 3.947 4.477
MID H5 H H 0.000 -6.769 3.394 5.406
MID C9 C CR66 0.000 -6.625 4.004 2.042
MID C1 C CR16 0.000 -6.627 3.322 0.814
MID H1 H H 0.000 -6.565 3.874 -0.116
MID C8 C CR16 0.000 -6.546 5.406 2.098
MID H8 H H 0.000 -6.485 5.985 1.185
MID C7 C CR16 0.000 -6.547 6.033 3.307
MID H7 H H 0.000 -6.483 7.114 3.347
MID C6 C CR16 0.000 -6.628 5.306 4.492
MID H6 H H 0.000 -6.628 5.829 5.440
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
MID O1 n/a CB START
MID CB O1 CA1 .
MID N11 CB C61 .
MID C61 N11 C51 .
MID H61 C61 . .
MID H62 C61 . .
MID C51 C61 C41 .
MID H51 C51 . .
MID H52 C51 . .
MID C41 C51 C31 .
MID H41 C41 . .
MID H42 C41 . .
MID C31 C41 C21 .
MID H31 C31 . .
MID H32 C31 . .
MID C21 C31 H21 .
MID H22 C21 . .
MID H21 C21 . .
MID CA1 CB N1 .
MID HA CA1 . .
MID CB1 CA1 CG .
MID HB2 CB1 . .
MID HB3 CB1 . .
MID CG CB1 CD2 .
MID CD2 CG CE2 .
MID HD2 CD2 . .
MID CE2 CD2 CZ .
MID HE2 CE2 . .
MID CZ CE2 CE1 .
MID CF CZ NG1 .
MID NG2 CF HG21 .
MID HG22 NG2 . .
MID HG21 NG2 . .
MID NG1 CF HG1 .
MID HG1 NG1 . .
MID CE1 CZ CD1 .
MID HE1 CE1 . .
MID CD1 CE1 HD1 .
MID HD1 CD1 . .
MID N1 CA1 C .
MID H2 N1 . .
MID C N1 CA .
MID O C . .
MID CA C N .
MID HA2 CA . .
MID HA3 CA . .
MID N CA S .
MID H N . .
MID S N C2 .
MID O1S S . .
MID O2S S . .
MID C2 S C3 .
MID C3 C2 C4 .
MID H3 C3 . .
MID C4 C3 C10 .
MID H4 C4 . .
MID C10 C4 C9 .
MID C5 C10 H5 .
MID H5 C5 . .
MID C9 C10 C8 .
MID C1 C9 H1 .
MID H1 C1 . .
MID C8 C9 C7 .
MID H8 C8 . .
MID C7 C8 C6 .
MID H7 C7 . .
MID C6 C7 H6 .
MID H6 C6 . END
MID C1 C2 . ADD
MID C5 C6 . ADD
MID CG CD1 . ADD
MID N11 C21 . 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
MID O1S S double 1.436 0.020
MID O2S S double 1.436 0.020
MID C2 S single 1.595 0.020
MID C1 C2 double 1.390 0.020
MID C1 C9 single 1.390 0.020
MID H1 C1 single 1.083 0.020
MID C3 C2 single 1.390 0.020
MID C4 C3 double 1.390 0.020
MID H3 C3 single 1.083 0.020
MID C10 C4 single 1.390 0.020
MID H4 C4 single 1.083 0.020
MID C5 C6 double 1.390 0.020
MID C5 C10 single 1.390 0.020
MID H5 C5 single 1.083 0.020
MID C6 C7 single 1.390 0.020
MID H6 C6 single 1.083 0.020
MID C7 C8 double 1.390 0.020
MID H7 C7 single 1.083 0.020
MID C8 C9 single 1.390 0.020
MID H8 C8 single 1.083 0.020
MID C9 C10 double 1.490 0.020
MID N CA single 1.450 0.020
MID H N single 1.010 0.020
MID CA C single 1.510 0.020
MID HA2 CA single 1.092 0.020
MID HA3 CA single 1.092 0.020
MID O C double 1.220 0.020
MID N1 CA1 single 1.450 0.020
MID H2 N1 single 1.010 0.020
MID CA1 CB single 1.500 0.020
MID CB1 CA1 single 1.524 0.020
MID HA CA1 single 1.099 0.020
MID CB O1 double 1.220 0.020
MID CG CB1 single 1.511 0.020
MID HB2 CB1 single 1.092 0.020
MID HB3 CB1 single 1.092 0.020
MID CG CD1 double 1.390 0.020
MID CD2 CG single 1.390 0.020
MID CD1 CE1 single 1.390 0.020
MID HD1 CD1 single 1.083 0.020
MID CE2 CD2 double 1.390 0.020
MID HD2 CD2 single 1.083 0.020
MID CE1 CZ double 1.390 0.020
MID HE1 CE1 single 1.083 0.020
MID CZ CE2 single 1.390 0.020
MID HE2 CE2 single 1.083 0.020
MID CF CZ single 1.500 0.020
MID NG1 CF double 1.260 0.020
MID NG2 CF single 1.332 0.020
MID HG1 NG1 single 0.954 0.020
MID HG21 NG2 single 1.010 0.020
MID HG22 NG2 single 1.010 0.020
MID N11 C21 single 1.455 0.020
MID C61 N11 single 1.455 0.020
MID C21 C31 single 1.524 0.020
MID H21 C21 single 1.092 0.020
MID H22 C21 single 1.092 0.020
MID C31 C41 single 1.524 0.020
MID H31 C31 single 1.092 0.020
MID H32 C31 single 1.092 0.020
MID C41 C51 single 1.524 0.020
MID H41 C41 single 1.092 0.020
MID H42 C41 single 1.092 0.020
MID C51 C61 single 1.524 0.020
MID H51 C51 single 1.092 0.020
MID H52 C51 single 1.092 0.020
MID H61 C61 single 1.092 0.020
MID H62 C61 single 1.092 0.020
MID S N single 1.600 0.020
MID C N1 single 1.330 0.020
MID N11 CB single 1.330 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
MID O1 CB N11 123.000 3.000
MID O1 CB CA1 120.500 3.000
MID N11 CB CA1 116.500 3.000
MID CB N11 C61 127.000 3.000
MID CB N11 C21 127.000 3.000
MID C61 N11 C21 120.000 3.000
MID N11 C61 H61 109.470 3.000
MID N11 C61 H62 109.470 3.000
MID N11 C61 C51 105.000 3.000
MID H61 C61 H62 107.900 3.000
MID H61 C61 C51 109.470 3.000
MID H62 C61 C51 109.470 3.000
MID C61 C51 H51 109.470 3.000
MID C61 C51 H52 109.470 3.000
MID C61 C51 C41 111.000 3.000
MID H51 C51 H52 107.900 3.000
MID H51 C51 C41 109.470 3.000
MID H52 C51 C41 109.470 3.000
MID C51 C41 H41 109.470 3.000
MID C51 C41 H42 109.470 3.000
MID C51 C41 C31 111.000 3.000
MID H41 C41 H42 107.900 3.000
MID H41 C41 C31 109.470 3.000
MID H42 C41 C31 109.470 3.000
MID C41 C31 H31 109.470 3.000
MID C41 C31 H32 109.470 3.000
MID C41 C31 C21 111.000 3.000
MID H31 C31 H32 107.900 3.000
MID H31 C31 C21 109.470 3.000
MID H32 C31 C21 109.470 3.000
MID C31 C21 H22 109.470 3.000
MID C31 C21 H21 109.470 3.000
MID C31 C21 N11 105.000 3.000
MID H22 C21 H21 107.900 3.000
MID H22 C21 N11 109.470 3.000
MID H21 C21 N11 109.470 3.000
MID CB CA1 HA 108.810 3.000
MID CB CA1 CB1 109.470 3.000
MID CB CA1 N1 111.600 3.000
MID HA CA1 CB1 108.340 3.000
MID HA CA1 N1 108.550 3.000
MID CB1 CA1 N1 110.000 3.000
MID CA1 CB1 HB2 109.470 3.000
MID CA1 CB1 HB3 109.470 3.000
MID CA1 CB1 CG 109.470 3.000
MID HB2 CB1 HB3 107.900 3.000
MID HB2 CB1 CG 109.470 3.000
MID HB3 CB1 CG 109.470 3.000
MID CB1 CG CD2 120.000 3.000
MID CB1 CG CD1 120.000 3.000
MID CD2 CG CD1 120.000 3.000
MID CG CD2 HD2 120.000 3.000
MID CG CD2 CE2 120.000 3.000
MID HD2 CD2 CE2 120.000 3.000
MID CD2 CE2 HE2 120.000 3.000
MID CD2 CE2 CZ 120.000 3.000
MID HE2 CE2 CZ 120.000 3.000
MID CE2 CZ CF 120.000 3.000
MID CE2 CZ CE1 120.000 3.000
MID CF CZ CE1 120.000 3.000
MID CZ CF NG2 120.000 3.000
MID CZ CF NG1 120.000 3.000
MID NG2 CF NG1 120.000 3.000
MID CF NG2 HG22 120.000 3.000
MID CF NG2 HG21 120.000 3.000
MID HG22 NG2 HG21 120.000 3.000
MID CF NG1 HG1 120.000 3.000
MID CZ CE1 HE1 120.000 3.000
MID CZ CE1 CD1 120.000 3.000
MID HE1 CE1 CD1 120.000 3.000
MID CE1 CD1 HD1 120.000 3.000
MID CE1 CD1 CG 120.000 3.000
MID HD1 CD1 CG 120.000 3.000
MID CA1 N1 H2 118.500 3.000
MID CA1 N1 C 121.500 3.000
MID H2 N1 C 120.000 3.000
MID N1 C O 123.000 3.000
MID N1 C CA 116.500 3.000
MID O C CA 120.500 3.000
MID C CA HA2 109.470 3.000
MID C CA HA3 109.470 3.000
MID C CA N 111.600 3.000
MID HA2 CA HA3 107.900 3.000
MID HA2 CA N 109.470 3.000
MID HA3 CA N 109.470 3.000
MID CA N H 118.500 3.000
MID CA N S 120.000 3.000
MID H N S 120.000 3.000
MID N S O1S 109.500 3.000
MID N S O2S 109.500 3.000
MID N S C2 109.500 3.000
MID O1S S O2S 109.500 3.000
MID O1S S C2 109.500 3.000
MID O2S S C2 109.500 3.000
MID S C2 C3 120.000 3.000
MID S C2 C1 120.000 3.000
MID C3 C2 C1 120.000 3.000
MID C2 C3 H3 120.000 3.000
MID C2 C3 C4 120.000 3.000
MID H3 C3 C4 120.000 3.000
MID C3 C4 H4 120.000 3.000
MID C3 C4 C10 120.000 3.000
MID H4 C4 C10 120.000 3.000
MID C4 C10 C5 120.000 3.000
MID C4 C10 C9 120.000 3.000
MID C5 C10 C9 120.000 3.000
MID C10 C5 H5 120.000 3.000
MID C10 C5 C6 120.000 3.000
MID H5 C5 C6 120.000 3.000
MID C10 C9 C1 120.000 3.000
MID C10 C9 C8 120.000 3.000
MID C1 C9 C8 120.000 3.000
MID C9 C1 H1 120.000 3.000
MID C9 C1 C2 120.000 3.000
MID H1 C1 C2 120.000 3.000
MID C9 C8 H8 120.000 3.000
MID C9 C8 C7 120.000 3.000
MID H8 C8 C7 120.000 3.000
MID C8 C7 H7 120.000 3.000
MID C8 C7 C6 120.000 3.000
MID H7 C7 C6 120.000 3.000
MID C7 C6 H6 120.000 3.000
MID C7 C6 C5 120.000 3.000
MID H6 C6 C5 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
MID CONST_1 O1 CB N11 C61 180.000 0.000 0
MID var_1 CB N11 C21 C31 120.000 20.000 1
MID var_2 CB N11 C61 C51 -120.000 20.000 1
MID var_3 N11 C61 C51 C41 -60.000 20.000 3
MID var_4 C61 C51 C41 C31 60.000 20.000 3
MID var_5 C51 C41 C31 C21 -60.000 20.000 3
MID var_6 C41 C31 C21 N11 60.000 20.000 3
MID var_7 O1 CB CA1 N1 20.614 20.000 3
MID var_8 CB CA1 CB1 CG -174.574 20.000 3
MID var_9 CA1 CB1 CG CD2 -90.277 20.000 2
MID CONST_2 CB1 CG CD1 CE1 180.000 0.000 0
MID CONST_3 CB1 CG CD2 CE2 180.000 0.000 0
MID CONST_4 CG CD2 CE2 CZ 0.000 0.000 0
MID CONST_5 CD2 CE2 CZ CE1 0.000 0.000 0
MID var_10 CE2 CZ CF NG1 -179.826 20.000 1
MID CONST_6 CZ CF NG2 HG21 0.000 0.000 0
MID CONST_7 CZ CF NG1 HG1 180.000 0.000 0
MID CONST_8 CE2 CZ CE1 CD1 0.000 0.000 0
MID CONST_9 CZ CE1 CD1 CG 0.000 0.000 0
MID var_11 CB CA1 N1 C 84.966 20.000 3
MID CONST_10 CA1 N1 C CA 180.000 0.000 0
MID var_12 N1 C CA N -179.979 20.000 3
MID var_13 C CA N S 165.023 20.000 3
MID var_14 CA N S C2 64.951 20.000 1
MID var_15 N S C2 C3 -89.972 20.000 1
MID CONST_11 S C2 C3 C4 180.000 0.000 0
MID CONST_12 C2 C3 C4 C10 0.000 0.000 0
MID CONST_13 C3 C4 C10 C9 0.000 0.000 0
MID CONST_14 C4 C10 C5 C6 180.000 0.000 0
MID CONST_15 C10 C5 C6 C7 0.000 0.000 0
MID CONST_16 C4 C10 C9 C8 180.000 0.000 0
MID CONST_17 C10 C9 C1 C2 0.000 0.000 0
MID CONST_18 C9 C1 C2 S 180.000 0.000 0
MID CONST_19 C10 C9 C8 C7 0.000 0.000 0
MID CONST_20 C9 C8 C7 C6 0.000 0.000 0
MID CONST_21 C8 C7 C6 C5 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
MID chir_01 S O1S O2S C2 negativ
MID chir_02 CA1 N1 CB CB1 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
MID plan-1 C1 0.020
MID plan-1 C2 0.020
MID plan-1 C9 0.020
MID plan-1 H1 0.020
MID plan-1 C3 0.020
MID plan-1 C4 0.020
MID plan-1 S 0.020
MID plan-1 H3 0.020
MID plan-1 C10 0.020
MID plan-1 H4 0.020
MID plan-1 C5 0.020
MID plan-1 C6 0.020
MID plan-1 H5 0.020
MID plan-1 C7 0.020
MID plan-1 C8 0.020
MID plan-1 H6 0.020
MID plan-1 H7 0.020
MID plan-1 H8 0.020
MID plan-2 N 0.020
MID plan-2 S 0.020
MID plan-2 CA 0.020
MID plan-2 H 0.020
MID plan-3 C 0.020
MID plan-3 CA 0.020
MID plan-3 O 0.020
MID plan-3 N1 0.020
MID plan-3 H2 0.020
MID plan-4 N1 0.020
MID plan-4 C 0.020
MID plan-4 CA1 0.020
MID plan-4 H2 0.020
MID plan-5 CB 0.020
MID plan-5 CA1 0.020
MID plan-5 O1 0.020
MID plan-5 N11 0.020
MID plan-6 CG 0.020
MID plan-6 CB1 0.020
MID plan-6 CD1 0.020
MID plan-6 CD2 0.020
MID plan-6 CE1 0.020
MID plan-6 CE2 0.020
MID plan-6 CZ 0.020
MID plan-6 HD1 0.020
MID plan-6 HD2 0.020
MID plan-6 HE1 0.020
MID plan-6 HE2 0.020
MID plan-6 CF 0.020
MID plan-7 CF 0.020
MID plan-7 CZ 0.020
MID plan-7 NG1 0.020
MID plan-7 NG2 0.020
MID plan-7 HG1 0.020
MID plan-7 HG22 0.020
MID plan-7 HG21 0.020
MID plan-8 NG2 0.020
MID plan-8 CF 0.020
MID plan-8 HG21 0.020
MID plan-8 HG22 0.020
MID plan-9 N11 0.020
MID plan-9 CB 0.020
MID plan-9 C21 0.020
MID plan-9 C61 0.020
# ------------------------------------------------------
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