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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
389 389 'L-alanyl-L-valyl-N-(2,2-diphenylethy' non-polymer 70 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_389
#
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
389 O19 O O 0.000 0.000 0.000 0.000
389 C18 C C 0.000 0.489 0.861 0.735
389 N21 N NH1 0.000 0.976 0.565 1.943
389 HN21 H H 0.000 1.305 1.300 2.553
389 C20 C CH2 0.000 1.030 -0.836 2.375
389 H20 H H 0.000 1.741 -1.344 1.720
389 H20A H H 0.000 0.033 -1.254 2.223
389 C22 C CH1 0.000 1.447 -1.029 3.827
389 H22 H H 0.000 0.762 -0.431 4.444
389 C29 C CR6 0.000 2.835 -0.579 4.145
389 C34 C CR16 0.000 3.167 -0.385 5.485
389 H34 H H 0.000 2.430 -0.577 6.255
389 C33 C CR16 0.000 4.438 0.054 5.841
389 H33 H H 0.000 4.685 0.199 6.885
389 C32 C CR16 0.000 5.395 0.308 4.862
389 H32 H H 0.000 6.385 0.648 5.138
389 C31 C CR16 0.000 5.063 0.119 3.530
389 H31 H H 0.000 5.801 0.315 2.762
389 C30 C CR16 0.000 3.796 -0.319 3.167
389 H30 H H 0.000 3.553 -0.459 2.121
389 C23 C CR6 0.000 1.216 -2.451 4.170
389 C28 C CR16 0.000 0.060 -2.795 4.863
389 H28 H H 0.000 -0.654 -2.029 5.141
389 C27 C CR16 0.000 -0.179 -4.123 5.198
389 H27 H H 0.000 -1.078 -4.391 5.738
389 C26 C CR16 0.000 0.738 -5.109 4.839
389 H26 H H 0.000 0.552 -6.142 5.103
389 C25 C CR16 0.000 1.890 -4.766 4.142
389 H25 H H 0.000 2.600 -5.533 3.861
389 C24 C CR16 0.000 2.132 -3.435 3.805
389 H24 H H 0.000 3.030 -3.167 3.262
389 C14 C CH1 0.000 0.569 2.319 0.249
389 H14 H H 0.000 1.462 2.807 0.666
389 C15 C CH2 0.000 -0.688 3.117 0.623
389 H15 H H 0.000 -0.438 4.142 0.903
389 H15A H H 0.000 -1.232 2.639 1.440
389 C16 C CH2 0.000 -1.529 3.128 -0.589
389 H16 H H 0.000 -2.097 4.058 -0.654
389 H16A H H 0.000 -2.220 2.282 -0.585
389 C17 C CH2 0.000 -0.612 3.019 -1.764
389 H17 H H 0.000 -0.358 3.996 -2.182
389 H17A H H 0.000 -1.023 2.384 -2.552
389 N13 N N 0.000 0.596 2.392 -1.207
389 C11 C C 0.000 1.664 1.919 -1.867
389 O12 O O 0.000 2.679 1.522 -1.287
389 C7 C CH1 0.000 1.587 1.901 -3.396
389 H7 H H 0.000 1.014 2.775 -3.736
389 C8 C CH1 0.000 0.849 0.604 -3.847
389 H8 H H 0.000 -0.084 0.535 -3.271
389 C10 C CH3 0.000 1.679 -0.648 -3.535
389 H10B H H 0.000 2.544 -0.374 -2.987
389 H10A H H 0.000 1.100 -1.325 -2.962
389 H10 H H 0.000 1.971 -1.116 -4.441
389 C9 C CH3 0.000 0.473 0.664 -5.336
389 H9B H H 0.000 0.348 -0.319 -5.712
389 H9A H H 0.000 -0.433 1.203 -5.453
389 H9 H H 0.000 1.243 1.151 -5.878
389 N6 N NH1 0.000 2.948 1.990 -3.922
389 HN6 H H 0.000 3.650 1.372 -3.539
389 C4 C C 0.000 3.312 2.841 -4.879
389 O5 O O 0.000 2.526 3.577 -5.468
389 C2 C CH1 0.000 4.788 2.822 -5.265
389 H2 H H 0.000 5.137 1.780 -5.249
389 C3 C CH3 0.000 5.621 3.622 -4.272
389 H3B H H 0.000 6.620 3.270 -4.286
389 H3A H H 0.000 5.604 4.646 -4.542
389 H3 H H 0.000 5.219 3.506 -3.300
389 N1 N NH2 0.000 4.959 3.353 -6.646
389 HN1A H H 0.000 5.432 2.803 -7.358
389 HN1 H H 0.000 4.605 4.273 -6.895
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
389 O19 n/a C18 START
389 C18 O19 C14 .
389 N21 C18 C20 .
389 HN21 N21 . .
389 C20 N21 C22 .
389 H20 C20 . .
389 H20A C20 . .
389 C22 C20 C23 .
389 H22 C22 . .
389 C29 C22 C34 .
389 C34 C29 C33 .
389 H34 C34 . .
389 C33 C34 C32 .
389 H33 C33 . .
389 C32 C33 C31 .
389 H32 C32 . .
389 C31 C32 C30 .
389 H31 C31 . .
389 C30 C31 H30 .
389 H30 C30 . .
389 C23 C22 C28 .
389 C28 C23 C27 .
389 H28 C28 . .
389 C27 C28 C26 .
389 H27 C27 . .
389 C26 C27 C25 .
389 H26 C26 . .
389 C25 C26 C24 .
389 H25 C25 . .
389 C24 C25 H24 .
389 H24 C24 . .
389 C14 C18 C15 .
389 H14 C14 . .
389 C15 C14 C16 .
389 H15 C15 . .
389 H15A C15 . .
389 C16 C15 C17 .
389 H16 C16 . .
389 H16A C16 . .
389 C17 C16 N13 .
389 H17 C17 . .
389 H17A C17 . .
389 N13 C17 C11 .
389 C11 N13 C7 .
389 O12 C11 . .
389 C7 C11 N6 .
389 H7 C7 . .
389 C8 C7 C9 .
389 H8 C8 . .
389 C10 C8 H10 .
389 H10B C10 . .
389 H10A C10 . .
389 H10 C10 . .
389 C9 C8 H9 .
389 H9B C9 . .
389 H9A C9 . .
389 H9 C9 . .
389 N6 C7 C4 .
389 HN6 N6 . .
389 C4 N6 C2 .
389 O5 C4 . .
389 C2 C4 N1 .
389 H2 C2 . .
389 C3 C2 H3 .
389 H3B C3 . .
389 H3A C3 . .
389 H3 C3 . .
389 N1 C2 HN1 .
389 HN1A N1 . .
389 HN1 N1 . END
389 N13 C14 . ADD
389 C23 C24 . ADD
389 C29 C30 . 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
389 N1 C2 single 1.450 0.020
389 C3 C2 single 1.524 0.020
389 C2 C4 single 1.500 0.020
389 O5 C4 double 1.220 0.020
389 C4 N6 single 1.330 0.020
389 N6 C7 single 1.450 0.020
389 C8 C7 single 1.524 0.020
389 C7 C11 single 1.500 0.020
389 C9 C8 single 1.524 0.020
389 C10 C8 single 1.524 0.020
389 O12 C11 double 1.220 0.020
389 C11 N13 single 1.330 0.020
389 N13 C14 single 1.455 0.020
389 N13 C17 single 1.455 0.020
389 C15 C14 single 1.524 0.020
389 C14 C18 single 1.500 0.020
389 C16 C15 single 1.524 0.020
389 C17 C16 single 1.524 0.020
389 C18 O19 double 1.220 0.020
389 N21 C18 single 1.330 0.020
389 C20 N21 single 1.450 0.020
389 C22 C20 single 1.524 0.020
389 C23 C22 single 1.480 0.020
389 C29 C22 single 1.480 0.020
389 C23 C24 double 1.390 0.020
389 C28 C23 single 1.390 0.020
389 C24 C25 single 1.390 0.020
389 C25 C26 double 1.390 0.020
389 C26 C27 single 1.390 0.020
389 C27 C28 double 1.390 0.020
389 C29 C30 double 1.390 0.020
389 C34 C29 single 1.390 0.020
389 C30 C31 single 1.390 0.020
389 C31 C32 double 1.390 0.020
389 C32 C33 single 1.390 0.020
389 C33 C34 double 1.390 0.020
389 HN1 N1 single 1.010 0.020
389 HN1A N1 single 1.010 0.020
389 H2 C2 single 1.099 0.020
389 H3 C3 single 1.059 0.020
389 H3A C3 single 1.059 0.020
389 H3B C3 single 1.059 0.020
389 HN6 N6 single 1.010 0.020
389 H7 C7 single 1.099 0.020
389 H8 C8 single 1.099 0.020
389 H9 C9 single 1.059 0.020
389 H9A C9 single 1.059 0.020
389 H9B C9 single 1.059 0.020
389 H10 C10 single 1.059 0.020
389 H10A C10 single 1.059 0.020
389 H10B C10 single 1.059 0.020
389 H14 C14 single 1.099 0.020
389 H15 C15 single 1.092 0.020
389 H15A C15 single 1.092 0.020
389 H16 C16 single 1.092 0.020
389 H16A C16 single 1.092 0.020
389 H17 C17 single 1.092 0.020
389 H17A C17 single 1.092 0.020
389 H20 C20 single 1.092 0.020
389 H20A C20 single 1.092 0.020
389 HN21 N21 single 1.010 0.020
389 H22 C22 single 1.099 0.020
389 H24 C24 single 1.083 0.020
389 H25 C25 single 1.083 0.020
389 H26 C26 single 1.083 0.020
389 H27 C27 single 1.083 0.020
389 H28 C28 single 1.083 0.020
389 H30 C30 single 1.083 0.020
389 H31 C31 single 1.083 0.020
389 H32 C32 single 1.083 0.020
389 H33 C33 single 1.083 0.020
389 H34 C34 single 1.083 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
389 O19 C18 N21 123.000 3.000
389 O19 C18 C14 120.500 3.000
389 N21 C18 C14 116.500 3.000
389 C18 N21 HN21 120.000 3.000
389 C18 N21 C20 121.500 3.000
389 HN21 N21 C20 118.500 3.000
389 N21 C20 H20 109.470 3.000
389 N21 C20 H20A 109.470 3.000
389 N21 C20 C22 110.000 3.000
389 H20 C20 H20A 107.900 3.000
389 H20 C20 C22 109.470 3.000
389 H20A C20 C22 109.470 3.000
389 C20 C22 H22 108.340 3.000
389 C20 C22 C29 109.470 3.000
389 C20 C22 C23 109.470 3.000
389 H22 C22 C29 109.470 3.000
389 H22 C22 C23 109.470 3.000
389 C29 C22 C23 109.500 3.000
389 C22 C29 C34 120.000 3.000
389 C22 C29 C30 120.000 3.000
389 C34 C29 C30 120.000 3.000
389 C29 C34 H34 120.000 3.000
389 C29 C34 C33 120.000 3.000
389 H34 C34 C33 120.000 3.000
389 C34 C33 H33 120.000 3.000
389 C34 C33 C32 120.000 3.000
389 H33 C33 C32 120.000 3.000
389 C33 C32 H32 120.000 3.000
389 C33 C32 C31 120.000 3.000
389 H32 C32 C31 120.000 3.000
389 C32 C31 H31 120.000 3.000
389 C32 C31 C30 120.000 3.000
389 H31 C31 C30 120.000 3.000
389 C31 C30 H30 120.000 3.000
389 C31 C30 C29 120.000 3.000
389 H30 C30 C29 120.000 3.000
389 C22 C23 C28 120.000 3.000
389 C22 C23 C24 120.000 3.000
389 C28 C23 C24 120.000 3.000
389 C23 C28 H28 120.000 3.000
389 C23 C28 C27 120.000 3.000
389 H28 C28 C27 120.000 3.000
389 C28 C27 H27 120.000 3.000
389 C28 C27 C26 120.000 3.000
389 H27 C27 C26 120.000 3.000
389 C27 C26 H26 120.000 3.000
389 C27 C26 C25 120.000 3.000
389 H26 C26 C25 120.000 3.000
389 C26 C25 H25 120.000 3.000
389 C26 C25 C24 120.000 3.000
389 H25 C25 C24 120.000 3.000
389 C25 C24 H24 120.000 3.000
389 C25 C24 C23 120.000 3.000
389 H24 C24 C23 120.000 3.000
389 C18 C14 H14 108.810 3.000
389 C18 C14 C15 109.470 3.000
389 C18 C14 N13 111.600 3.000
389 H14 C14 C15 108.340 3.000
389 H14 C14 N13 109.470 3.000
389 C15 C14 N13 105.000 3.000
389 C14 C15 H15 109.470 3.000
389 C14 C15 H15A 109.470 3.000
389 C14 C15 C16 111.000 3.000
389 H15 C15 H15A 107.900 3.000
389 H15 C15 C16 109.470 3.000
389 H15A C15 C16 109.470 3.000
389 C15 C16 H16 109.470 3.000
389 C15 C16 H16A 109.470 3.000
389 C15 C16 C17 111.000 3.000
389 H16 C16 H16A 107.900 3.000
389 H16 C16 C17 109.470 3.000
389 H16A C16 C17 109.470 3.000
389 C16 C17 H17 109.470 3.000
389 C16 C17 H17A 109.470 3.000
389 C16 C17 N13 105.000 3.000
389 H17 C17 H17A 107.900 3.000
389 H17 C17 N13 109.470 3.000
389 H17A C17 N13 109.470 3.000
389 C17 N13 C11 127.000 3.000
389 C17 N13 C14 112.000 3.000
389 C11 N13 C14 121.000 3.000
389 N13 C11 O12 123.000 3.000
389 N13 C11 C7 116.500 3.000
389 O12 C11 C7 120.500 3.000
389 C11 C7 H7 108.810 3.000
389 C11 C7 C8 109.470 3.000
389 C11 C7 N6 111.600 3.000
389 H7 C7 C8 108.340 3.000
389 H7 C7 N6 108.550 3.000
389 C8 C7 N6 110.000 3.000
389 C7 C8 H8 108.340 3.000
389 C7 C8 C10 111.000 3.000
389 C7 C8 C9 111.000 3.000
389 H8 C8 C10 108.340 3.000
389 H8 C8 C9 108.340 3.000
389 C10 C8 C9 111.000 3.000
389 C8 C10 H10B 109.470 3.000
389 C8 C10 H10A 109.470 3.000
389 C8 C10 H10 109.470 3.000
389 H10B C10 H10A 109.470 3.000
389 H10B C10 H10 109.470 3.000
389 H10A C10 H10 109.470 3.000
389 C8 C9 H9B 109.470 3.000
389 C8 C9 H9A 109.470 3.000
389 C8 C9 H9 109.470 3.000
389 H9B C9 H9A 109.470 3.000
389 H9B C9 H9 109.470 3.000
389 H9A C9 H9 109.470 3.000
389 C7 N6 HN6 118.500 3.000
389 C7 N6 C4 121.500 3.000
389 HN6 N6 C4 120.000 3.000
389 N6 C4 O5 123.000 3.000
389 N6 C4 C2 116.500 3.000
389 O5 C4 C2 120.500 3.000
389 C4 C2 H2 108.810 3.000
389 C4 C2 C3 109.470 3.000
389 C4 C2 N1 109.470 3.000
389 H2 C2 C3 108.340 3.000
389 H2 C2 N1 109.470 3.000
389 C3 C2 N1 109.470 3.000
389 C2 C3 H3B 109.470 3.000
389 C2 C3 H3A 109.470 3.000
389 C2 C3 H3 109.470 3.000
389 H3B C3 H3A 109.470 3.000
389 H3B C3 H3 109.470 3.000
389 H3A C3 H3 109.470 3.000
389 C2 N1 HN1A 120.000 3.000
389 C2 N1 HN1 120.000 3.000
389 HN1A N1 HN1 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
389 CONST_1 O19 C18 N21 C20 0.000 0.000 0
389 var_1 C18 N21 C20 C22 -173.030 20.000 3
389 var_2 N21 C20 C22 C23 169.983 20.000 3
389 var_3 C20 C22 C29 C34 163.124 20.000 1
389 CONST_2 C22 C29 C30 C31 180.000 0.000 0
389 CONST_3 C22 C29 C34 C33 180.000 0.000 0
389 CONST_4 C29 C34 C33 C32 0.000 0.000 0
389 CONST_5 C34 C33 C32 C31 0.000 0.000 0
389 CONST_6 C33 C32 C31 C30 0.000 0.000 0
389 CONST_7 C32 C31 C30 C29 0.000 0.000 0
389 var_4 C20 C22 C23 C28 -99.246 20.000 1
389 CONST_8 C22 C23 C24 C25 180.000 0.000 0
389 CONST_9 C22 C23 C28 C27 180.000 0.000 0
389 CONST_10 C23 C28 C27 C26 0.000 0.000 0
389 CONST_11 C28 C27 C26 C25 0.000 0.000 0
389 CONST_12 C27 C26 C25 C24 0.000 0.000 0
389 CONST_13 C26 C25 C24 C23 0.000 0.000 0
389 var_5 O19 C18 C14 C15 89.947 20.000 3
389 var_6 C18 C14 C15 C16 -90.000 20.000 3
389 var_7 C14 C15 C16 C17 -30.000 20.000 3
389 var_8 C15 C16 C17 N13 30.000 20.000 3
389 var_9 C16 C17 N13 C11 180.000 20.000 1
389 var_10 C17 N13 C14 C18 120.000 20.000 3
389 CONST_14 C17 N13 C11 C7 0.000 0.000 0
389 var_11 N13 C11 C7 N6 153.142 20.000 3
389 var_12 C11 C7 C8 C9 167.851 20.000 3
389 var_13 C7 C8 C10 H10 -114.338 20.000 3
389 var_14 C7 C8 C9 H9 37.078 20.000 3
389 var_15 C11 C7 N6 C4 -131.418 20.000 3
389 CONST_15 C7 N6 C4 C2 180.000 0.000 0
389 var_16 N6 C4 C2 N1 156.736 20.000 3
389 var_17 C4 C2 C3 H3 35.413 20.000 3
389 var_18 C4 C2 N1 HN1 55.330 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
389 chir_01 C2 N1 C3 C4 negativ
389 chir_02 C7 N6 C8 C11 negativ
389 chir_03 C8 C7 C9 C10 negativ
389 chir_04 C14 N13 C15 C18 negativ
389 chir_05 C22 C20 C23 C29 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
389 plan-1 N1 0.020
389 plan-1 C2 0.020
389 plan-1 HN1 0.020
389 plan-1 HN1A 0.020
389 plan-2 C4 0.020
389 plan-2 C2 0.020
389 plan-2 O5 0.020
389 plan-2 N6 0.020
389 plan-2 HN6 0.020
389 plan-3 N6 0.020
389 plan-3 C4 0.020
389 plan-3 C7 0.020
389 plan-3 HN6 0.020
389 plan-4 C11 0.020
389 plan-4 C7 0.020
389 plan-4 O12 0.020
389 plan-4 N13 0.020
389 plan-5 N13 0.020
389 plan-5 C11 0.020
389 plan-5 C14 0.020
389 plan-5 C17 0.020
389 plan-6 C18 0.020
389 plan-6 C14 0.020
389 plan-6 O19 0.020
389 plan-6 N21 0.020
389 plan-6 HN21 0.020
389 plan-7 N21 0.020
389 plan-7 C18 0.020
389 plan-7 C20 0.020
389 plan-7 HN21 0.020
389 plan-8 C23 0.020
389 plan-8 C22 0.020
389 plan-8 C24 0.020
389 plan-8 C28 0.020
389 plan-8 C25 0.020
389 plan-8 C26 0.020
389 plan-8 C27 0.020
389 plan-8 H24 0.020
389 plan-8 H25 0.020
389 plan-8 H26 0.020
389 plan-8 H27 0.020
389 plan-8 H28 0.020
389 plan-9 C29 0.020
389 plan-9 C22 0.020
389 plan-9 C30 0.020
389 plan-9 C34 0.020
389 plan-9 C31 0.020
389 plan-9 C32 0.020
389 plan-9 C33 0.020
389 plan-9 H30 0.020
389 plan-9 H31 0.020
389 plan-9 H32 0.020
389 plan-9 H33 0.020
389 plan-9 H34 0.020
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