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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
0AG 0AG 'N-(ethoxycarbonyl)-L-leucine ' non-polymer 30 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_0AG
#
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
0AG OXT O OC -0.500 0.000 0.000 0.000
0AG C C C 0.000 -1.015 -0.720 0.133
0AG O O OC -0.500 -0.892 -1.914 0.483
0AG CA C CH1 0.000 -2.383 -0.149 -0.130
0AG HA H H 0.000 -2.441 0.201 -1.170
0AG CB C CH2 0.000 -2.638 1.025 0.818
0AG HBC1 H H 0.000 -1.848 1.769 0.693
0AG HBC2 H H 0.000 -2.638 0.666 1.849
0AG CG C CH1 0.000 -3.992 1.658 0.495
0AG HG H H 0.000 -4.773 0.884 0.518
0AG CD2 C CH3 0.000 -3.941 2.290 -0.897
0AG HD23 H H 0.000 -4.878 2.730 -1.121
0AG HD22 H H 0.000 -3.188 3.036 -0.920
0AG HD21 H H 0.000 -3.720 1.545 -1.617
0AG CD1 C CH3 0.000 -4.312 2.736 1.533
0AG HD13 H H 0.000 -5.227 3.209 1.283
0AG HD12 H H 0.000 -4.395 2.292 2.492
0AG HD11 H H 0.000 -3.535 3.457 1.546
0AG N N NH1 0.000 -3.396 -1.184 0.093
0AG H H H 0.000 -3.861 -1.251 0.987
0AG C1 C C 0.000 -3.707 -2.046 -0.895
0AG O1 O O 0.000 -3.149 -1.963 -1.972
0AG O2 O O2 0.000 -4.638 -2.997 -0.691
0AG C4 C CH2 0.000 -4.923 -3.891 -1.799
0AG H41 H H 0.000 -4.012 -4.424 -2.078
0AG H42 H H 0.000 -5.278 -3.309 -2.653
0AG C3 C CH3 0.000 -5.997 -4.896 -1.381
0AG H33 H H 0.000 -6.207 -5.550 -2.189
0AG H32 H H 0.000 -5.653 -5.461 -0.553
0AG H31 H H 0.000 -6.882 -4.379 -1.109
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
0AG OXT n/a C START
0AG C OXT CA .
0AG O C . .
0AG CA C N .
0AG HA CA . .
0AG CB CA CG .
0AG HBC1 CB . .
0AG HBC2 CB . .
0AG CG CB CD1 .
0AG HG CG . .
0AG CD2 CG HD21 .
0AG HD23 CD2 . .
0AG HD22 CD2 . .
0AG HD21 CD2 . .
0AG CD1 CG HD11 .
0AG HD13 CD1 . .
0AG HD12 CD1 . .
0AG HD11 CD1 . .
0AG N CA C1 .
0AG H N . .
0AG C1 N O2 .
0AG O1 C1 . .
0AG O2 C1 C4 .
0AG C4 O2 C3 .
0AG H41 C4 . .
0AG H42 C4 . .
0AG C3 C4 H31 .
0AG H33 C3 . .
0AG H32 C3 . .
0AG H31 C3 . END
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
0AG C3 C4 single 1.513 0.020
0AG H31 C3 single 1.059 0.020
0AG H32 C3 single 1.059 0.020
0AG H33 C3 single 1.059 0.020
0AG C4 O2 single 1.426 0.020
0AG H41 C4 single 1.092 0.020
0AG H42 C4 single 1.092 0.020
0AG O2 C1 single 1.454 0.020
0AG O1 C1 double 1.220 0.020
0AG C1 N single 1.330 0.020
0AG N CA single 1.450 0.020
0AG H N single 1.010 0.020
0AG CA C single 1.500 0.020
0AG CB CA single 1.524 0.020
0AG HA CA single 1.099 0.020
0AG O C deloc 1.250 0.020
0AG C OXT deloc 1.250 0.020
0AG CG CB single 1.524 0.020
0AG HBC1 CB single 1.092 0.020
0AG HBC2 CB single 1.092 0.020
0AG CD1 CG single 1.524 0.020
0AG CD2 CG single 1.524 0.020
0AG HG CG single 1.099 0.020
0AG HD11 CD1 single 1.059 0.020
0AG HD12 CD1 single 1.059 0.020
0AG HD13 CD1 single 1.059 0.020
0AG HD21 CD2 single 1.059 0.020
0AG HD22 CD2 single 1.059 0.020
0AG HD23 CD2 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
0AG OXT C O 123.000 3.000
0AG OXT C CA 118.500 3.000
0AG O C CA 118.500 3.000
0AG C CA HA 108.810 3.000
0AG C CA CB 109.470 3.000
0AG C CA N 111.600 3.000
0AG HA CA CB 108.340 3.000
0AG HA CA N 108.550 3.000
0AG CB CA N 110.000 3.000
0AG CA CB HBC1 109.470 3.000
0AG CA CB HBC2 109.470 3.000
0AG CA CB CG 111.000 3.000
0AG HBC1 CB HBC2 107.900 3.000
0AG HBC1 CB CG 109.470 3.000
0AG HBC2 CB CG 109.470 3.000
0AG CB CG HG 108.340 3.000
0AG CB CG CD2 111.000 3.000
0AG CB CG CD1 111.000 3.000
0AG HG CG CD2 108.340 3.000
0AG HG CG CD1 108.340 3.000
0AG CD2 CG CD1 111.000 3.000
0AG CG CD2 HD23 109.470 3.000
0AG CG CD2 HD22 109.470 3.000
0AG CG CD2 HD21 109.470 3.000
0AG HD23 CD2 HD22 109.470 3.000
0AG HD23 CD2 HD21 109.470 3.000
0AG HD22 CD2 HD21 109.470 3.000
0AG CG CD1 HD13 109.470 3.000
0AG CG CD1 HD12 109.470 3.000
0AG CG CD1 HD11 109.470 3.000
0AG HD13 CD1 HD12 109.470 3.000
0AG HD13 CD1 HD11 109.470 3.000
0AG HD12 CD1 HD11 109.470 3.000
0AG CA N H 118.500 3.000
0AG CA N C1 121.500 3.000
0AG H N C1 120.000 3.000
0AG N C1 O1 123.000 3.000
0AG N C1 O2 118.000 3.000
0AG O1 C1 O2 119.000 3.000
0AG C1 O2 C4 120.000 3.000
0AG O2 C4 H41 109.470 3.000
0AG O2 C4 H42 109.470 3.000
0AG O2 C4 C3 109.470 3.000
0AG H41 C4 H42 107.900 3.000
0AG H41 C4 C3 109.470 3.000
0AG H42 C4 C3 109.470 3.000
0AG C4 C3 H33 109.470 3.000
0AG C4 C3 H32 109.470 3.000
0AG C4 C3 H31 109.470 3.000
0AG H33 C3 H32 109.470 3.000
0AG H33 C3 H31 109.470 3.000
0AG H32 C3 H31 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
0AG var_1 OXT C CA N -179.984 20.000 3
0AG var_2 C CA CB CG 176.641 20.000 3
0AG var_3 CA CB CG CD1 174.164 20.000 3
0AG var_4 CB CG CD2 HD21 60.058 20.000 3
0AG var_5 CB CG CD1 HD11 57.167 20.000 3
0AG var_6 C CA N C1 -84.968 20.000 3
0AG CONST_1 CA N C1 O2 180.000 0.000 0
0AG var_7 N C1 O2 C4 -179.992 20.000 1
0AG var_8 C1 O2 C4 C3 179.951 20.000 1
0AG var_9 O2 C4 C3 H31 59.963 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
0AG chir_01 CA N C CB positiv
0AG chir_02 CG CB CD1 CD2 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
0AG plan-1 C1 0.020
0AG plan-1 O2 0.020
0AG plan-1 O1 0.020
0AG plan-1 N 0.020
0AG plan-1 H 0.020
0AG plan-2 N 0.020
0AG plan-2 C1 0.020
0AG plan-2 CA 0.020
0AG plan-2 H 0.020
0AG plan-3 C 0.020
0AG plan-3 CA 0.020
0AG plan-3 O 0.020
0AG plan-3 OXT 0.020
# ------------------------------------------------------
|
