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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
AEI AEI 'THREONINE-ASPARTIC ESTER ' peptide 30 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AEI
#
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
AEI N N NH2 0.000 0.000 0.000 0.000
AEI HN1 H H 0.000 0.087 -0.739 0.688
AEI HN2 H H 0.000 0.520 -0.064 -0.867
AEI CA C CH1 0.000 -0.872 1.153 0.258
AEI HA H H 0.000 -0.263 2.065 0.330
AEI CB C CH1 0.000 -1.875 1.299 -0.888
AEI HB H H 0.000 -2.528 2.162 -0.695
AEI CG2 C CH3 0.000 -1.121 1.515 -2.201
AEI HG23 H H 0.000 -1.814 1.617 -2.996
AEI HG22 H H 0.000 -0.533 2.394 -2.132
AEI HG21 H H 0.000 -0.491 0.684 -2.389
AEI OG1 O O2 0.000 -2.667 0.115 -0.983
AEI CD C CH1 0.000 -3.942 0.510 -1.490
AEI HD H H 0.000 -4.402 1.233 -0.802
AEI OE1 O OH1 0.000 -3.777 1.114 -2.775
AEI HE1 H H 0.000 -3.372 0.477 -3.379
AEI CE2 C CH2 0.000 -4.844 -0.718 -1.616
AEI HE22 H H 0.000 -4.969 -1.179 -0.634
AEI HE23 H H 0.000 -4.386 -1.437 -2.299
AEI CZ C CH1 0.000 -6.210 -0.296 -2.160
AEI HZ H H 0.000 -6.083 0.169 -3.148
AEI NH1 N NH2 0.000 -6.825 0.670 -1.241
AEI HH12 H H 0.000 -6.376 0.896 -0.361
AEI HH11 H H 0.000 -7.703 1.116 -1.480
AEI CH2 C C 0.000 -7.099 -1.506 -2.285
AEI OT1 O OC -0.500 -7.822 -1.853 -1.325
AEI OT2 O OC -0.500 -7.114 -2.165 -3.348
AEI C C C 0.000 -1.616 0.941 1.551
AEI O O OC -0.500 -1.897 -0.218 1.928
AEI OXT O OC -0.500 -1.950 1.924 2.250
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
AEI N n/a CA START
AEI HN1 N . .
AEI HN2 N . .
AEI CA N C .
AEI HA CA . .
AEI CB CA OG1 .
AEI HB CB . .
AEI CG2 CB HG21 .
AEI HG23 CG2 . .
AEI HG22 CG2 . .
AEI HG21 CG2 . .
AEI OG1 CB CD .
AEI CD OG1 CE2 .
AEI HD CD . .
AEI OE1 CD HE1 .
AEI HE1 OE1 . .
AEI CE2 CD CZ .
AEI HE22 CE2 . .
AEI HE23 CE2 . .
AEI CZ CE2 CH2 .
AEI HZ CZ . .
AEI NH1 CZ HH11 .
AEI HH12 NH1 . .
AEI HH11 NH1 . .
AEI CH2 CZ OT2 .
AEI OT1 CH2 . .
AEI OT2 CH2 . .
AEI C CA . END
AEI O C . .
AEI OXT C . .
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
AEI CA N single 1.450 0.020
AEI C CA single 1.500 0.020
AEI CB CA single 1.524 0.020
AEI HA CA single 1.099 0.020
AEI O C deloc 1.250 0.020
AEI OXT C deloc 1.250 0.020
AEI CG2 CB single 1.524 0.020
AEI OG1 CB single 1.426 0.020
AEI HB CB single 1.099 0.020
AEI HG21 CG2 single 1.059 0.020
AEI HG22 CG2 single 1.059 0.020
AEI HG23 CG2 single 1.059 0.020
AEI CD OG1 single 1.426 0.020
AEI OE1 CD single 1.432 0.020
AEI CE2 CD single 1.524 0.020
AEI HD CD single 1.099 0.020
AEI HE1 OE1 single 0.967 0.020
AEI CZ CE2 single 1.524 0.020
AEI HE22 CE2 single 1.092 0.020
AEI HE23 CE2 single 1.092 0.020
AEI NH1 CZ single 1.450 0.020
AEI CH2 CZ single 1.500 0.020
AEI HZ CZ single 1.099 0.020
AEI OT1 CH2 deloc 1.250 0.020
AEI OT2 CH2 deloc 1.250 0.020
AEI HN1 N single 1.010 0.020
AEI HN2 N single 1.010 0.020
AEI HH11 NH1 single 1.010 0.020
AEI HH12 NH1 single 1.010 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
AEI HN1 N HN2 120.000 3.000
AEI HN1 N CA 120.000 3.000
AEI HN2 N CA 120.000 3.000
AEI N CA HA 109.470 3.000
AEI N CA CB 109.470 3.000
AEI N CA C 109.470 3.000
AEI HA CA CB 108.340 3.000
AEI HA CA C 108.810 3.000
AEI CB CA C 109.470 3.000
AEI CA CB HB 108.340 3.000
AEI CA CB CG2 111.000 3.000
AEI CA CB OG1 109.470 3.000
AEI HB CB CG2 108.340 3.000
AEI HB CB OG1 109.470 3.000
AEI CG2 CB OG1 109.470 3.000
AEI CB CG2 HG23 109.470 3.000
AEI CB CG2 HG22 109.470 3.000
AEI CB CG2 HG21 109.470 3.000
AEI HG23 CG2 HG22 109.470 3.000
AEI HG23 CG2 HG21 109.470 3.000
AEI HG22 CG2 HG21 109.470 3.000
AEI CB OG1 CD 111.800 3.000
AEI OG1 CD HD 109.470 3.000
AEI OG1 CD OE1 109.470 3.000
AEI OG1 CD CE2 109.470 3.000
AEI HD CD OE1 109.470 3.000
AEI HD CD CE2 108.340 3.000
AEI OE1 CD CE2 109.470 3.000
AEI CD OE1 HE1 109.470 3.000
AEI CD CE2 HE22 109.470 3.000
AEI CD CE2 HE23 109.470 3.000
AEI CD CE2 CZ 111.000 3.000
AEI HE22 CE2 HE23 107.900 3.000
AEI HE22 CE2 CZ 109.470 3.000
AEI HE23 CE2 CZ 109.470 3.000
AEI CE2 CZ HZ 108.340 3.000
AEI CE2 CZ NH1 109.470 3.000
AEI CE2 CZ CH2 109.470 3.000
AEI HZ CZ NH1 109.470 3.000
AEI HZ CZ CH2 108.810 3.000
AEI NH1 CZ CH2 109.470 3.000
AEI CZ NH1 HH12 120.000 3.000
AEI CZ NH1 HH11 120.000 3.000
AEI HH12 NH1 HH11 120.000 3.000
AEI CZ CH2 OT1 118.500 3.000
AEI CZ CH2 OT2 118.500 3.000
AEI OT1 CH2 OT2 123.000 3.000
AEI CA C O 118.500 3.000
AEI CA C OXT 118.500 3.000
AEI O C OXT 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
AEI var_1 HN2 N CA C 175.000 20.000 1
AEI var_2 N CA CB OG1 60.026 20.000 3
AEI var_3 CA CB CG2 HG21 60.025 20.000 3
AEI var_4 CA CB OG1 CD 149.980 20.000 1
AEI var_5 CB OG1 CD CE2 -179.988 20.000 1
AEI var_6 OG1 CD OE1 HE1 60.022 20.000 1
AEI var_7 OG1 CD CE2 CZ -179.989 20.000 3
AEI var_8 CD CE2 CZ CH2 179.968 20.000 3
AEI var_9 CE2 CZ NH1 HH11 175.000 20.000 1
AEI var_10 CE2 CZ CH2 OT2 -89.995 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
AEI chir_01 CA N C CB positiv
AEI chir_02 CB CA CG2 OG1 negativ
AEI chir_03 CD OG1 OE1 CE2 negativ
AEI chir_04 CZ CE2 NH1 CH2 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
AEI plan-1 N 0.020
AEI plan-1 CA 0.020
AEI plan-1 HN1 0.020
AEI plan-1 HN2 0.020
AEI plan-2 C 0.020
AEI plan-2 CA 0.020
AEI plan-2 O 0.020
AEI plan-2 OXT 0.020
AEI plan-3 NH1 0.020
AEI plan-3 CZ 0.020
AEI plan-3 HH11 0.020
AEI plan-3 HH12 0.020
AEI plan-4 CH2 0.020
AEI plan-4 CZ 0.020
AEI plan-4 OT1 0.020
AEI plan-4 OT2 0.020
# ------------------------------------------------------
|
