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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
MEF MEF '"N-({4-[(6aR)-3-amino-1-oxo-1,2,5,6,' non-polymer 54 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MEF
#
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
MEF O4 O O 0.000 0.000 0.000 0.000
MEF C4 C CR6 0.000 0.549 -1.091 0.047
MEF C4A C CR6 0.000 -0.106 -2.196 0.585
MEF N5 N N 0.000 -1.414 -2.142 1.093
MEF CM C CH2 0.000 -2.504 -1.215 0.800
MEF HMA H H 0.000 -2.883 -1.368 -0.213
MEF HM H H 0.000 -2.176 -0.180 0.912
MEF N3 N NR16 0.000 1.807 -1.255 -0.423
MEF HN3 H H 0.000 2.320 -0.446 -0.827
MEF C2 C CR6 0.000 2.401 -2.477 -0.366
MEF NA2 N NH2 0.000 3.675 -2.623 -0.854
MEF HNAA H H 0.000 4.164 -1.829 -1.250
MEF HNA2 H H 0.000 4.134 -3.525 -0.821
MEF N1 N NRD6 0.000 1.788 -3.525 0.142
MEF C8A C CR6 0.000 0.546 -3.429 0.630
MEF N8 N NH1 0.000 -0.092 -4.530 1.175
MEF HN8 H H 0.000 0.448 -5.346 1.421
MEF C7 C CH2 0.000 -1.547 -4.529 1.402
MEF H7 H H 0.000 -1.819 -5.335 2.087
MEF H7A H H 0.000 -2.074 -4.664 0.456
MEF C6 C CH1 0.000 -1.934 -3.180 2.017
MEF H6 H H 0.000 -1.519 -3.064 3.028
MEF C9 C CH2 0.000 -3.459 -2.975 2.006
MEF H9 H H 0.000 -3.930 -3.240 2.955
MEF H9A H H 0.000 -3.954 -3.511 1.194
MEF N10 N NT 0.000 -3.582 -1.505 1.782
MEF C14 C CR6 0.000 -4.830 -1.183 1.262
MEF C13 C CR16 0.000 -5.804 -2.170 1.130
MEF H13 H H 0.000 -5.588 -3.187 1.432
MEF C12 C CR16 0.000 -7.041 -1.853 0.617
MEF H12 H H 0.000 -7.798 -2.621 0.514
MEF C15 C CR16 0.000 -5.103 0.124 0.871
MEF H15 H H 0.000 -4.343 0.889 0.971
MEF C16 C CR16 0.000 -6.338 0.447 0.356
MEF H16 H H 0.000 -6.550 1.465 0.051
MEF C11 C CR6 0.000 -7.320 -0.540 0.228
MEF C C C 0.000 -8.645 -0.198 -0.323
MEF O O O 0.000 -9.496 -1.060 -0.439
MEF N N NH1 0.000 -8.913 1.068 -0.698
MEF HN H H 0.000 -8.207 1.783 -0.600
MEF CA C CH1 0.000 -10.229 1.408 -1.246
MEF HA H H 0.000 -11.000 0.806 -0.745
MEF CT C C 0.000 -10.247 1.119 -2.724
MEF O2 O OC -0.500 -9.228 0.660 -3.285
MEF O1 O OC -0.500 -11.282 1.339 -3.391
MEF CB C CH2 0.000 -10.510 2.893 -1.012
MEF HB H H 0.000 -11.449 3.165 -1.498
MEF HBA H H 0.000 -9.697 3.487 -1.434
MEF CG C CH2 0.000 -10.614 3.162 0.491
MEF HG H H 0.000 -9.674 2.889 0.975
MEF HGA H H 0.000 -11.426 2.566 0.912
MEF CD C C 0.000 -10.892 4.626 0.721
MEF OE2 O OC -0.500 -10.999 5.402 -0.254
MEF OE1 O OC -0.500 -11.020 5.063 1.886
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
MEF O4 n/a C4 START
MEF C4 O4 N3 .
MEF C4A C4 N5 .
MEF N5 C4A CM .
MEF CM N5 HM .
MEF HMA CM . .
MEF HM CM . .
MEF N3 C4 C2 .
MEF HN3 N3 . .
MEF C2 N3 N1 .
MEF NA2 C2 HNA2 .
MEF HNAA NA2 . .
MEF HNA2 NA2 . .
MEF N1 C2 C8A .
MEF C8A N1 N8 .
MEF N8 C8A C7 .
MEF HN8 N8 . .
MEF C7 N8 C6 .
MEF H7 C7 . .
MEF H7A C7 . .
MEF C6 C7 C9 .
MEF H6 C6 . .
MEF C9 C6 N10 .
MEF H9 C9 . .
MEF H9A C9 . .
MEF N10 C9 C14 .
MEF C14 N10 C15 .
MEF C13 C14 C12 .
MEF H13 C13 . .
MEF C12 C13 H12 .
MEF H12 C12 . .
MEF C15 C14 C16 .
MEF H15 C15 . .
MEF C16 C15 C11 .
MEF H16 C16 . .
MEF C11 C16 C .
MEF C C11 N .
MEF O C . .
MEF N C CA .
MEF HN N . .
MEF CA N CB .
MEF HA CA . .
MEF CT CA O1 .
MEF O2 CT . .
MEF O1 CT . .
MEF CB CA CG .
MEF HB CB . .
MEF HBA CB . .
MEF CG CB CD .
MEF HG CG . .
MEF HGA CG . .
MEF CD CG OE1 .
MEF OE2 CD . .
MEF OE1 CD . END
MEF N10 CM . ADD
MEF N5 C6 . ADD
MEF C8A C4A . ADD
MEF C11 C12 . 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
MEF OE2 CD deloc 1.250 0.020
MEF CD CG single 1.510 0.020
MEF OE1 CD deloc 1.250 0.020
MEF CG CB single 1.524 0.020
MEF HG CG single 1.092 0.020
MEF HGA CG single 1.092 0.020
MEF CB CA single 1.524 0.020
MEF HB CB single 1.092 0.020
MEF HBA CB single 1.092 0.020
MEF CA N single 1.450 0.020
MEF CT CA single 1.500 0.020
MEF HA CA single 1.099 0.020
MEF O2 CT deloc 1.250 0.020
MEF O1 CT deloc 1.250 0.020
MEF N C single 1.330 0.020
MEF HN N single 1.010 0.020
MEF O C double 1.220 0.020
MEF C C11 single 1.500 0.020
MEF N10 CM single 1.469 0.020
MEF N10 C9 single 1.469 0.020
MEF C14 N10 single 1.405 0.020
MEF CM N5 single 1.455 0.020
MEF HM CM single 1.092 0.020
MEF HMA CM single 1.092 0.020
MEF N5 C4A single 1.400 0.020
MEF N5 C6 single 1.455 0.020
MEF C9 C6 single 1.524 0.020
MEF H9 C9 single 1.092 0.020
MEF H9A C9 single 1.092 0.020
MEF C6 C7 single 1.524 0.020
MEF H6 C6 single 1.099 0.020
MEF C7 N8 single 1.450 0.020
MEF H7 C7 single 1.092 0.020
MEF H7A C7 single 1.092 0.020
MEF N8 C8A single 1.350 0.020
MEF HN8 N8 single 1.010 0.020
MEF C8A N1 single 1.350 0.020
MEF C8A C4A double 1.487 0.020
MEF C4A C4 single 1.487 0.020
MEF N1 C2 double 1.350 0.020
MEF NA2 C2 single 1.355 0.020
MEF C2 N3 single 1.337 0.020
MEF HNA2 NA2 single 1.010 0.020
MEF HNAA NA2 single 1.010 0.020
MEF N3 C4 single 1.337 0.020
MEF HN3 N3 single 1.040 0.020
MEF C4 O4 double 1.250 0.020
MEF C11 C16 double 1.390 0.020
MEF C11 C12 single 1.390 0.020
MEF C12 C13 double 1.390 0.020
MEF H12 C12 single 1.083 0.020
MEF C13 C14 single 1.390 0.020
MEF H13 C13 single 1.083 0.020
MEF C16 C15 single 1.390 0.020
MEF H16 C16 single 1.083 0.020
MEF C15 C14 double 1.390 0.020
MEF H15 C15 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
MEF O4 C4 C4A 120.000 3.000
MEF O4 C4 N3 120.000 3.000
MEF C4A C4 N3 120.000 3.000
MEF C4 C4A N5 120.000 3.000
MEF C4 C4A C8A 120.000 3.000
MEF N5 C4A C8A 120.000 3.000
MEF C4A N5 CM 120.000 3.000
MEF C4A N5 C6 120.000 3.000
MEF CM N5 C6 112.000 3.000
MEF N5 CM HMA 109.470 3.000
MEF N5 CM HM 109.470 3.000
MEF N5 CM N10 109.500 3.000
MEF HMA CM HM 107.900 3.000
MEF HMA CM N10 109.470 3.000
MEF HM CM N10 109.470 3.000
MEF C4 N3 HN3 120.000 3.000
MEF C4 N3 C2 120.000 3.000
MEF HN3 N3 C2 120.000 3.000
MEF N3 C2 NA2 120.000 3.000
MEF N3 C2 N1 120.000 3.000
MEF NA2 C2 N1 120.000 3.000
MEF C2 NA2 HNAA 120.000 3.000
MEF C2 NA2 HNA2 120.000 3.000
MEF HNAA NA2 HNA2 120.000 3.000
MEF C2 N1 C8A 120.000 3.000
MEF N1 C8A N8 120.000 3.000
MEF N1 C8A C4A 120.000 3.000
MEF N8 C8A C4A 120.000 3.000
MEF C8A N8 HN8 120.000 3.000
MEF C8A N8 C7 120.000 3.000
MEF HN8 N8 C7 118.500 3.000
MEF N8 C7 H7 109.470 3.000
MEF N8 C7 H7A 109.470 3.000
MEF N8 C7 C6 110.000 3.000
MEF H7 C7 H7A 107.900 3.000
MEF H7 C7 C6 109.470 3.000
MEF H7A C7 C6 109.470 3.000
MEF C7 C6 H6 108.340 3.000
MEF C7 C6 C9 109.470 3.000
MEF C7 C6 N5 105.000 3.000
MEF H6 C6 C9 108.340 3.000
MEF H6 C6 N5 109.470 3.000
MEF C9 C6 N5 105.000 3.000
MEF C6 C9 H9 109.470 3.000
MEF C6 C9 H9A 109.470 3.000
MEF C6 C9 N10 109.500 3.000
MEF H9 C9 H9A 107.900 3.000
MEF H9 C9 N10 109.470 3.000
MEF H9A C9 N10 109.470 3.000
MEF C9 N10 C14 109.500 3.000
MEF C9 N10 CM 109.470 3.000
MEF C14 N10 CM 109.500 3.000
MEF N10 C14 C13 120.000 3.000
MEF N10 C14 C15 120.000 3.000
MEF C13 C14 C15 120.000 3.000
MEF C14 C13 H13 120.000 3.000
MEF C14 C13 C12 120.000 3.000
MEF H13 C13 C12 120.000 3.000
MEF C13 C12 H12 120.000 3.000
MEF C13 C12 C11 120.000 3.000
MEF H12 C12 C11 120.000 3.000
MEF C14 C15 H15 120.000 3.000
MEF C14 C15 C16 120.000 3.000
MEF H15 C15 C16 120.000 3.000
MEF C15 C16 H16 120.000 3.000
MEF C15 C16 C11 120.000 3.000
MEF H16 C16 C11 120.000 3.000
MEF C16 C11 C 120.000 3.000
MEF C16 C11 C12 120.000 3.000
MEF C C11 C12 120.000 3.000
MEF C11 C O 120.500 3.000
MEF C11 C N 120.000 3.000
MEF O C N 123.000 3.000
MEF C N HN 120.000 3.000
MEF C N CA 121.500 3.000
MEF HN N CA 118.500 3.000
MEF N CA HA 108.550 3.000
MEF N CA CT 111.600 3.000
MEF N CA CB 110.000 3.000
MEF HA CA CT 108.810 3.000
MEF HA CA CB 108.340 3.000
MEF CT CA CB 109.470 3.000
MEF CA CT O2 118.500 3.000
MEF CA CT O1 118.500 3.000
MEF O2 CT O1 123.000 3.000
MEF CA CB HB 109.470 3.000
MEF CA CB HBA 109.470 3.000
MEF CA CB CG 111.000 3.000
MEF HB CB HBA 107.900 3.000
MEF HB CB CG 109.470 3.000
MEF HBA CB CG 109.470 3.000
MEF CB CG HG 109.470 3.000
MEF CB CG HGA 109.470 3.000
MEF CB CG CD 109.470 3.000
MEF HG CG HGA 107.900 3.000
MEF HG CG CD 109.470 3.000
MEF HGA CG CD 109.470 3.000
MEF CG CD OE2 118.500 3.000
MEF CG CD OE1 118.500 3.000
MEF OE2 CD OE1 123.000 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
MEF CONST_1 O4 C4 C4A N5 0.000 0.000 0
MEF var_1 C4 C4A N5 CM 30.000 20.000 1
MEF var_2 C4A N5 C6 C7 -60.000 20.000 3
MEF var_3 C4A N5 CM N10 180.000 20.000 1
MEF CONST_2 O4 C4 N3 C2 180.000 0.000 0
MEF CONST_3 C4 N3 C2 N1 0.000 0.000 0
MEF CONST_4 N3 C2 NA2 HNA2 -179.993 0.000 0
MEF CONST_5 N3 C2 N1 C8A 0.000 0.000 0
MEF CONST_6 C2 N1 C8A N8 180.000 0.000 0
MEF CONST_7 N1 C8A C4A C4 0.000 0.000 0
MEF var_4 N1 C8A N8 C7 -150.000 20.000 1
MEF var_5 C8A N8 C7 C6 -30.000 20.000 3
MEF var_6 N8 C7 C6 C9 180.000 20.000 3
MEF var_7 C7 C6 C9 N10 -150.000 20.000 3
MEF var_8 C6 C9 N10 C14 150.000 20.000 1
MEF var_9 C9 N10 CM N5 -30.000 20.000 1
MEF var_10 C9 N10 C14 C15 -174.331 20.000 1
MEF CONST_8 N10 C14 C13 C12 180.000 0.000 0
MEF CONST_9 C14 C13 C12 C11 0.000 0.000 0
MEF CONST_10 N10 C14 C15 C16 180.000 0.000 0
MEF CONST_11 C14 C15 C16 C11 0.000 0.000 0
MEF CONST_12 C15 C16 C11 C 180.000 0.000 0
MEF CONST_13 C16 C11 C12 C13 0.000 0.000 0
MEF var_11 C16 C11 C N -0.293 20.000 1
MEF CONST_14 C11 C N CA 180.000 0.000 0
MEF var_12 C N CA CB 155.015 20.000 3
MEF var_13 N CA CT O1 179.975 20.000 3
MEF var_14 N CA CB CG -64.931 20.000 3
MEF var_15 CA CB CG CD -179.979 20.000 3
MEF var_16 CB CG CD OE1 179.702 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
MEF chir_01 CA CB CT N negativ
MEF chir_02 N10 CM C9 C14 positiv
MEF chir_03 C6 N5 C9 C7 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
MEF plan-1 CD 0.020
MEF plan-1 OE2 0.020
MEF plan-1 OE1 0.020
MEF plan-1 CG 0.020
MEF plan-2 CT 0.020
MEF plan-2 CA 0.020
MEF plan-2 O1 0.020
MEF plan-2 O2 0.020
MEF plan-3 N 0.020
MEF plan-3 CA 0.020
MEF plan-3 C 0.020
MEF plan-3 HN 0.020
MEF plan-4 C 0.020
MEF plan-4 N 0.020
MEF plan-4 O 0.020
MEF plan-4 C11 0.020
MEF plan-4 HN 0.020
MEF plan-5 N5 0.020
MEF plan-5 CM 0.020
MEF plan-5 C6 0.020
MEF plan-5 C4A 0.020
MEF plan-6 N8 0.020
MEF plan-6 C7 0.020
MEF plan-6 C8A 0.020
MEF plan-6 HN8 0.020
MEF plan-7 C8A 0.020
MEF plan-7 N8 0.020
MEF plan-7 C4A 0.020
MEF plan-7 N1 0.020
MEF plan-7 C2 0.020
MEF plan-7 N3 0.020
MEF plan-7 C4 0.020
MEF plan-7 N5 0.020
MEF plan-7 NA2 0.020
MEF plan-7 HN3 0.020
MEF plan-7 O4 0.020
MEF plan-7 HN8 0.020
MEF plan-7 HNAA 0.020
MEF plan-7 HNA2 0.020
MEF plan-8 NA2 0.020
MEF plan-8 C2 0.020
MEF plan-8 HNA2 0.020
MEF plan-8 HNAA 0.020
MEF plan-9 C11 0.020
MEF plan-9 C 0.020
MEF plan-9 C12 0.020
MEF plan-9 C16 0.020
MEF plan-9 C13 0.020
MEF plan-9 C15 0.020
MEF plan-9 C14 0.020
MEF plan-9 H12 0.020
MEF plan-9 H13 0.020
MEF plan-9 H16 0.020
MEF plan-9 H15 0.020
MEF plan-9 N10 0.020
# ------------------------------------------------------
|
