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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
SLD SLD '(3Z)-N-[(4E)-5-(4-{(5S)-5-[(acetylam' non-polymer 65 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SLD
#
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
SLD O3S O O 0.000 0.000 0.000 0.000
SLD C3S C CR6 0.000 -1.019 0.453 -0.488
SLD N2S N NR16 0.000 -2.034 -0.389 -0.731
SLD HN2S H H 0.000 -1.930 -1.397 -0.500
SLD N4S N NRD6 0.000 -1.065 1.764 -0.751
SLD C5S C CR6 0.000 -2.121 2.336 -1.275
SLD C7S C CH3 0.000 -2.134 3.817 -1.557
SLD H7SB H H 0.000 -2.289 3.978 -2.592
SLD H7SA H H 0.000 -2.916 4.274 -1.008
SLD H7S H H 0.000 -1.207 4.239 -1.269
SLD C6S C CR6 0.000 -3.292 1.500 -1.589
SLD C1S C CR6 0.000 -3.190 0.053 -1.271
SLD O1S O O 0.000 -4.113 -0.706 -1.494
SLD C8S C C1 0.000 -4.414 2.028 -2.137
SLD H8S H H 0.000 -4.387 3.011 -2.576
SLD C9S C CH2 0.000 -5.698 1.240 -2.132
SLD H9S H H 0.000 -5.573 0.346 -1.519
SLD H9SA H H 0.000 -5.949 0.948 -3.154
SLD C0S C C 0.000 -6.806 2.089 -1.564
SLD O2S O O 0.000 -6.575 3.223 -1.199
SLD N5S N NH1 0.000 -8.054 1.589 -1.461
SLD HN5S H H 0.000 -8.246 0.645 -1.765
SLD CAS C CH2 0.000 -9.130 2.415 -0.908
SLD HAS H H 0.000 -9.253 3.310 -1.522
SLD HASA H H 0.000 -8.876 2.707 0.113
SLD C5B C CH2 0.000 -10.434 1.614 -0.903
SLD H5B H H 0.000 -10.309 0.720 -0.290
SLD H5BA H H 0.000 -10.685 1.322 -1.925
SLD C4B C CH2 0.000 -11.559 2.476 -0.327
SLD H4B H H 0.000 -11.682 3.371 -0.941
SLD H4BA H H 0.000 -11.306 2.770 0.694
SLD C3B C C1 0.000 -12.844 1.689 -0.321
SLD H3B H H 0.000 -13.208 1.246 -1.232
SLD C2B C C1 0.000 -13.526 1.540 0.807
SLD H2B H H 0.000 -13.162 1.983 1.719
SLD C12 C CR6 0.000 -14.785 0.767 0.813
SLD C3 C CR16 0.000 -15.259 0.194 -0.368
SLD H3 H H 0.000 -14.704 0.315 -1.290
SLD C1 C CR16 0.000 -16.434 -0.527 -0.360
SLD H1 H H 0.000 -16.801 -0.971 -1.276
SLD C11 C CR6 0.000 -15.504 0.608 2.000
SLD F1 F F 0.000 -15.049 1.161 3.146
SLD C4 C CR16 0.000 -16.680 -0.115 2.001
SLD H4 H H 0.000 -17.239 -0.239 2.920
SLD C2 C CR6 0.000 -17.148 -0.684 0.822
SLD N1 N N 0.000 -18.339 -1.416 0.826
SLD C6 C C 0.000 -19.045 -1.749 1.914
SLD O3 O O 0.000 -18.712 -1.441 3.041
SLD O1 O O2 0.000 -20.151 -2.453 1.647
SLD C7 C CH1 0.000 -20.262 -2.657 0.208
SLD H7 H H 0.000 -20.239 -3.729 -0.031
SLD C5 C CH2 0.000 -19.018 -1.949 -0.366
SLD H5A H H 0.000 -19.282 -1.128 -1.035
SLD H5 H H 0.000 -18.352 -2.641 -0.886
SLD C8 C CH2 0.000 -21.541 -2.015 -0.333
SLD H8 H H 0.000 -21.556 -2.096 -1.421
SLD H8A H H 0.000 -21.568 -0.962 -0.046
SLD N2 N NH1 0.000 -22.706 -2.705 0.226
SLD HN2 H H 0.000 -22.579 -3.478 0.863
SLD C9 C C 0.000 -23.949 -2.307 -0.111
SLD O2 O O 0.000 -24.102 -1.381 -0.878
SLD C10 C CH3 0.000 -25.149 -3.017 0.463
SLD H10B H H 0.000 -25.951 -2.973 -0.227
SLD H10A H H 0.000 -24.904 -4.030 0.654
SLD H10 H H 0.000 -25.438 -2.549 1.369
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
SLD O3S n/a C3S START
SLD C3S O3S N4S .
SLD N2S C3S HN2S .
SLD HN2S N2S . .
SLD N4S C3S C5S .
SLD C5S N4S C6S .
SLD C7S C5S H7S .
SLD H7SB C7S . .
SLD H7SA C7S . .
SLD H7S C7S . .
SLD C6S C5S C8S .
SLD C1S C6S O1S .
SLD O1S C1S . .
SLD C8S C6S C9S .
SLD H8S C8S . .
SLD C9S C8S C0S .
SLD H9S C9S . .
SLD H9SA C9S . .
SLD C0S C9S N5S .
SLD O2S C0S . .
SLD N5S C0S CAS .
SLD HN5S N5S . .
SLD CAS N5S C5B .
SLD HAS CAS . .
SLD HASA CAS . .
SLD C5B CAS C4B .
SLD H5B C5B . .
SLD H5BA C5B . .
SLD C4B C5B C3B .
SLD H4B C4B . .
SLD H4BA C4B . .
SLD C3B C4B C2B .
SLD H3B C3B . .
SLD C2B C3B C12 .
SLD H2B C2B . .
SLD C12 C2B C11 .
SLD C3 C12 C1 .
SLD H3 C3 . .
SLD C1 C3 H1 .
SLD H1 C1 . .
SLD C11 C12 C4 .
SLD F1 C11 . .
SLD C4 C11 C2 .
SLD H4 C4 . .
SLD C2 C4 N1 .
SLD N1 C2 C6 .
SLD C6 N1 O1 .
SLD O3 C6 . .
SLD O1 C6 C7 .
SLD C7 O1 C8 .
SLD H7 C7 . .
SLD C5 C7 H5 .
SLD H5A C5 . .
SLD H5 C5 . .
SLD C8 C7 N2 .
SLD H8 C8 . .
SLD H8A C8 . .
SLD N2 C8 C9 .
SLD HN2 N2 . .
SLD C9 N2 C10 .
SLD O2 C9 . .
SLD C10 C9 H10 .
SLD H10B C10 . .
SLD H10A C10 . .
SLD H10 C10 . END
SLD C1 C2 . ADD
SLD N1 C5 . ADD
SLD C1S N2S . 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
SLD C1 C2 double 1.390 0.020
SLD C1 C3 single 1.390 0.020
SLD N1 C2 single 1.400 0.020
SLD C2 C4 single 1.390 0.020
SLD C3 C12 double 1.390 0.020
SLD N1 C5 single 1.455 0.020
SLD C6 N1 single 1.330 0.020
SLD C4 C11 double 1.390 0.020
SLD C5 C7 single 1.524 0.020
SLD O1 C6 single 1.454 0.020
SLD O3 C6 double 1.220 0.020
SLD C8 C7 single 1.524 0.020
SLD C7 O1 single 1.426 0.020
SLD N2 C8 single 1.450 0.020
SLD C9 N2 single 1.330 0.020
SLD C10 C9 single 1.500 0.020
SLD O2 C9 double 1.220 0.020
SLD C11 C12 single 1.487 0.020
SLD F1 C11 single 1.345 0.020
SLD C12 C2B single 1.480 0.020
SLD C2B C3B double 1.330 0.020
SLD C3B C4B single 1.510 0.020
SLD C4B C5B single 1.524 0.020
SLD C5B CAS single 1.524 0.020
SLD CAS N5S single 1.450 0.020
SLD N5S C0S single 1.330 0.020
SLD C0S C9S single 1.510 0.020
SLD O2S C0S double 1.220 0.020
SLD C9S C8S single 1.510 0.020
SLD C8S C6S double 1.480 0.020
SLD O1S C1S double 1.250 0.020
SLD C1S N2S single 1.337 0.020
SLD C1S C6S single 1.487 0.020
SLD N2S C3S single 1.337 0.020
SLD C3S O3S double 1.250 0.020
SLD N4S C3S single 1.350 0.020
SLD C5S N4S double 1.350 0.020
SLD C7S C5S single 1.506 0.020
SLD C6S C5S single 1.487 0.020
SLD H1 C1 single 1.083 0.020
SLD H3 C3 single 1.083 0.020
SLD H4 C4 single 1.083 0.020
SLD H5 C5 single 1.092 0.020
SLD H5A C5 single 1.092 0.020
SLD H7 C7 single 1.099 0.020
SLD H8 C8 single 1.092 0.020
SLD H8A C8 single 1.092 0.020
SLD HN2 N2 single 1.010 0.020
SLD H10 C10 single 1.059 0.020
SLD H10A C10 single 1.059 0.020
SLD H10B C10 single 1.059 0.020
SLD H2B C2B single 1.077 0.020
SLD H3B C3B single 1.077 0.020
SLD H4B C4B single 1.092 0.020
SLD H4BA C4B single 1.092 0.020
SLD H5B C5B single 1.092 0.020
SLD H5BA C5B single 1.092 0.020
SLD HAS CAS single 1.092 0.020
SLD HASA CAS single 1.092 0.020
SLD HN5S N5S single 1.010 0.020
SLD H9S C9S single 1.092 0.020
SLD H9SA C9S single 1.092 0.020
SLD H8S C8S single 1.077 0.020
SLD HN2S N2S single 1.040 0.020
SLD H7S C7S single 1.059 0.020
SLD H7SA C7S single 1.059 0.020
SLD H7SB C7S single 1.059 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
SLD O3S C3S N2S 120.000 3.000
SLD O3S C3S N4S 120.000 3.000
SLD N2S C3S N4S 120.000 3.000
SLD C3S N2S HN2S 120.000 3.000
SLD C3S N2S C1S 120.000 3.000
SLD HN2S N2S C1S 120.000 3.000
SLD C3S N4S C5S 120.000 3.000
SLD N4S C5S C7S 120.000 3.000
SLD N4S C5S C6S 120.000 3.000
SLD C7S C5S C6S 120.000 3.000
SLD C5S C7S H7SB 109.470 3.000
SLD C5S C7S H7SA 109.470 3.000
SLD C5S C7S H7S 109.470 3.000
SLD H7SB C7S H7SA 109.470 3.000
SLD H7SB C7S H7S 109.470 3.000
SLD H7SA C7S H7S 109.470 3.000
SLD C5S C6S C1S 120.000 3.000
SLD C5S C6S C8S 120.000 3.000
SLD C1S C6S C8S 120.000 3.000
SLD C6S C1S O1S 120.000 3.000
SLD C6S C1S N2S 120.000 3.000
SLD O1S C1S N2S 120.000 3.000
SLD C6S C8S H8S 120.000 3.000
SLD C6S C8S C9S 120.000 3.000
SLD H8S C8S C9S 120.000 3.000
SLD C8S C9S H9S 109.470 3.000
SLD C8S C9S H9SA 109.470 3.000
SLD C8S C9S C0S 109.470 3.000
SLD H9S C9S H9SA 107.900 3.000
SLD H9S C9S C0S 109.470 3.000
SLD H9SA C9S C0S 109.470 3.000
SLD C9S C0S O2S 120.500 3.000
SLD C9S C0S N5S 116.500 3.000
SLD O2S C0S N5S 123.000 3.000
SLD C0S N5S HN5S 120.000 3.000
SLD C0S N5S CAS 121.500 3.000
SLD HN5S N5S CAS 118.500 3.000
SLD N5S CAS HAS 109.470 3.000
SLD N5S CAS HASA 109.470 3.000
SLD N5S CAS C5B 112.000 3.000
SLD HAS CAS HASA 107.900 3.000
SLD HAS CAS C5B 109.470 3.000
SLD HASA CAS C5B 109.470 3.000
SLD CAS C5B H5B 109.470 3.000
SLD CAS C5B H5BA 109.470 3.000
SLD CAS C5B C4B 111.000 3.000
SLD H5B C5B H5BA 107.900 3.000
SLD H5B C5B C4B 109.470 3.000
SLD H5BA C5B C4B 109.470 3.000
SLD C5B C4B H4B 109.470 3.000
SLD C5B C4B H4BA 109.470 3.000
SLD C5B C4B C3B 109.470 3.000
SLD H4B C4B H4BA 107.900 3.000
SLD H4B C4B C3B 109.470 3.000
SLD H4BA C4B C3B 109.470 3.000
SLD C4B C3B H3B 120.000 3.000
SLD C4B C3B C2B 120.000 3.000
SLD H3B C3B C2B 120.000 3.000
SLD C3B C2B H2B 120.000 3.000
SLD C3B C2B C12 120.000 3.000
SLD H2B C2B C12 120.000 3.000
SLD C2B C12 C3 120.000 3.000
SLD C2B C12 C11 120.000 3.000
SLD C3 C12 C11 120.000 3.000
SLD C12 C3 H3 120.000 3.000
SLD C12 C3 C1 120.000 3.000
SLD H3 C3 C1 120.000 3.000
SLD C3 C1 H1 120.000 3.000
SLD C3 C1 C2 120.000 3.000
SLD H1 C1 C2 120.000 3.000
SLD C12 C11 F1 120.000 3.000
SLD C12 C11 C4 120.000 3.000
SLD F1 C11 C4 120.000 3.000
SLD C11 C4 H4 120.000 3.000
SLD C11 C4 C2 120.000 3.000
SLD H4 C4 C2 120.000 3.000
SLD C4 C2 N1 120.000 3.000
SLD C4 C2 C1 120.000 3.000
SLD N1 C2 C1 120.000 3.000
SLD C2 N1 C6 120.000 3.000
SLD C2 N1 C5 120.000 3.000
SLD C6 N1 C5 127.000 3.000
SLD N1 C6 O3 123.000 3.000
SLD N1 C6 O1 120.000 3.000
SLD O3 C6 O1 119.000 3.000
SLD C6 O1 C7 111.800 3.000
SLD O1 C7 H7 109.470 3.000
SLD O1 C7 C5 109.470 3.000
SLD O1 C7 C8 109.470 3.000
SLD H7 C7 C5 108.340 3.000
SLD H7 C7 C8 108.340 3.000
SLD C5 C7 C8 109.470 3.000
SLD C7 C5 H5A 109.470 3.000
SLD C7 C5 H5 109.470 3.000
SLD C7 C5 N1 105.000 3.000
SLD H5A C5 H5 107.900 3.000
SLD H5A C5 N1 109.470 3.000
SLD H5 C5 N1 109.470 3.000
SLD C7 C8 H8 109.470 3.000
SLD C7 C8 H8A 109.470 3.000
SLD C7 C8 N2 110.000 3.000
SLD H8 C8 H8A 107.900 3.000
SLD H8 C8 N2 109.470 3.000
SLD H8A C8 N2 109.470 3.000
SLD C8 N2 HN2 118.500 3.000
SLD C8 N2 C9 121.500 3.000
SLD HN2 N2 C9 120.000 3.000
SLD N2 C9 O2 123.000 3.000
SLD N2 C9 C10 116.500 3.000
SLD O2 C9 C10 123.000 3.000
SLD C9 C10 H10B 109.470 3.000
SLD C9 C10 H10A 109.470 3.000
SLD C9 C10 H10 109.470 3.000
SLD H10B C10 H10A 109.470 3.000
SLD H10B C10 H10 109.470 3.000
SLD H10A C10 H10 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
SLD CONST_1 O3S C3S N2S C1S 180.000 0.000 0
SLD CONST_2 O3S C3S N4S C5S 180.000 0.000 0
SLD CONST_3 C3S N4S C5S C6S 0.000 0.000 0
SLD var_1 N4S C5S C7S H7S -0.032 20.000 1
SLD CONST_4 N4S C5S C6S C8S 180.000 0.000 0
SLD CONST_5 C5S C6S C1S O1S 180.000 0.000 0
SLD CONST_6 C6S C1S N2S C3S 0.000 0.000 0
SLD CONST_7 C5S C6S C8S C9S -164.809 0.000 0
SLD var_2 C6S C8S C9S C0S 128.568 20.000 1
SLD var_3 C8S C9S C0S N5S -179.983 20.000 3
SLD CONST_8 C9S C0S N5S CAS 180.000 0.000 0
SLD var_4 C0S N5S CAS C5B 179.999 20.000 3
SLD var_5 N5S CAS C5B C4B -179.953 20.000 3
SLD var_6 CAS C5B C4B C3B -179.971 20.000 3
SLD var_7 C5B C4B C3B C2B 125.005 20.000 1
SLD CONST_9 C4B C3B C2B C12 -179.977 0.000 0
SLD var_8 C3B C2B C12 C11 179.910 20.000 1
SLD CONST_10 C2B C12 C3 C1 180.000 0.000 0
SLD CONST_11 C12 C3 C1 C2 0.000 0.000 0
SLD CONST_12 C3 C1 C2 C4 0.000 0.000 0
SLD CONST_13 C2B C12 C11 C4 180.000 0.000 0
SLD CONST_14 C12 C11 C4 C2 0.000 0.000 0
SLD CONST_15 C11 C4 C2 N1 180.000 0.000 0
SLD var_9 C4 C2 N1 C6 -6.978 20.000 1
SLD var_10 C2 N1 C5 C7 180.000 20.000 1
SLD CONST_16 C2 N1 C6 O1 180.000 0.000 0
SLD var_11 N1 C6 O1 C7 0.000 20.000 1
SLD var_12 C6 O1 C7 C8 -120.000 20.000 1
SLD var_13 O1 C7 C5 N1 0.000 20.000 3
SLD var_14 O1 C7 C8 N2 -65.363 20.000 3
SLD var_15 C7 C8 N2 C9 179.934 20.000 3
SLD CONST_17 C8 N2 C9 C10 180.000 0.000 0
SLD var_16 N2 C9 C10 H10 90.075 20.000 1
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
SLD chir_01 C7 C5 C8 O1 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
SLD plan-1 C1 0.020
SLD plan-1 C2 0.020
SLD plan-1 C3 0.020
SLD plan-1 H1 0.020
SLD plan-1 C4 0.020
SLD plan-1 C11 0.020
SLD plan-1 C12 0.020
SLD plan-1 N1 0.020
SLD plan-1 H3 0.020
SLD plan-1 H4 0.020
SLD plan-1 F1 0.020
SLD plan-1 C2B 0.020
SLD plan-1 H2B 0.020
SLD plan-2 N1 0.020
SLD plan-2 C2 0.020
SLD plan-2 C5 0.020
SLD plan-2 C6 0.020
SLD plan-3 C6 0.020
SLD plan-3 N1 0.020
SLD plan-3 O1 0.020
SLD plan-3 O3 0.020
SLD plan-4 N2 0.020
SLD plan-4 C8 0.020
SLD plan-4 C9 0.020
SLD plan-4 HN2 0.020
SLD plan-5 C9 0.020
SLD plan-5 N2 0.020
SLD plan-5 C10 0.020
SLD plan-5 O2 0.020
SLD plan-5 HN2 0.020
SLD plan-6 C2B 0.020
SLD plan-6 C12 0.020
SLD plan-6 C3B 0.020
SLD plan-6 H2B 0.020
SLD plan-6 C4B 0.020
SLD plan-6 H3B 0.020
SLD plan-7 N5S 0.020
SLD plan-7 CAS 0.020
SLD plan-7 C0S 0.020
SLD plan-7 HN5S 0.020
SLD plan-8 C0S 0.020
SLD plan-8 N5S 0.020
SLD plan-8 C9S 0.020
SLD plan-8 O2S 0.020
SLD plan-8 HN5S 0.020
SLD plan-9 C8S 0.020
SLD plan-9 C9S 0.020
SLD plan-9 C6S 0.020
SLD plan-9 H8S 0.020
SLD plan-9 C1S 0.020
SLD plan-9 C5S 0.020
SLD plan-9 N2S 0.020
SLD plan-9 C3S 0.020
SLD plan-9 N4S 0.020
SLD plan-9 O1S 0.020
SLD plan-9 HN2S 0.020
SLD plan-9 O3S 0.020
SLD plan-9 C7S 0.020
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