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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
2AG 2AG '(2S)-2-aminopent-4-enoic acid ' peptide 16 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2AG
#
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
2AG N N NH2 0.000 0.000 0.000 0.000
2AG HN1 H H 0.000 0.812 0.028 0.605
2AG HN2 H H 0.000 -0.064 -0.718 -0.712
2AG CA C CH1 0.000 -1.075 0.991 0.153
2AG HA H H 0.000 -1.126 1.617 -0.749
2AG CB C CH2 0.000 -2.409 0.270 0.349
2AG HB2 H H 0.000 -3.192 1.003 0.552
2AG HB3 H H 0.000 -2.329 -0.419 1.193
2AG C1E C C1 0.000 -2.752 -0.502 -0.899
2AG H1E H H 0.000 -2.792 0.003 -1.850
2AG C1A C C2 0.000 -3.002 -1.785 -0.828
2AG H1AA H H 0.000 -2.961 -2.285 0.123
2AG H1A H H 0.000 -3.246 -2.333 -1.720
2AG C C C 0.000 -0.790 1.859 1.351
2AG O O OC -0.500 -0.002 1.462 2.239
2AG OXT O OC -0.500 -1.343 2.976 1.460
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
2AG N n/a CA START
2AG HN1 N . .
2AG HN2 N . .
2AG CA N C .
2AG HA CA . .
2AG CB CA C1E .
2AG HB2 CB . .
2AG HB3 CB . .
2AG C1E CB C1A .
2AG H1E C1E . .
2AG C1A C1E H1A .
2AG H1AA C1A . .
2AG H1A C1A . .
2AG C CA . END
2AG O C . .
2AG 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
2AG C1A C1E double 1.320 0.020
2AG H1A C1A single 1.077 0.020
2AG H1AA C1A single 1.077 0.020
2AG C1E CB single 1.510 0.020
2AG H1E C1E single 1.077 0.020
2AG CB CA single 1.524 0.020
2AG HB2 CB single 1.092 0.020
2AG HB3 CB single 1.092 0.020
2AG C CA single 1.500 0.020
2AG CA N single 1.450 0.020
2AG HA CA single 1.099 0.020
2AG O C deloc 1.250 0.020
2AG OXT C deloc 1.250 0.020
2AG HN1 N single 1.010 0.020
2AG HN2 N 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
2AG HN1 N HN2 120.000 3.000
2AG HN1 N CA 120.000 3.000
2AG HN2 N CA 120.000 3.000
2AG N CA HA 109.470 3.000
2AG N CA CB 109.470 3.000
2AG N CA C 109.470 3.000
2AG HA CA CB 108.340 3.000
2AG HA CA C 108.810 3.000
2AG CB CA C 109.470 3.000
2AG CA CB HB2 109.470 3.000
2AG CA CB HB3 109.470 3.000
2AG CA CB C1E 109.470 3.000
2AG HB2 CB HB3 107.900 3.000
2AG HB2 CB C1E 109.470 3.000
2AG HB3 CB C1E 109.470 3.000
2AG CB C1E H1E 120.000 3.000
2AG CB C1E C1A 120.000 3.000
2AG H1E C1E C1A 120.000 3.000
2AG C1E C1A H1AA 120.000 3.000
2AG C1E C1A H1A 120.000 3.000
2AG H1AA C1A H1A 120.000 3.000
2AG CA C O 118.500 3.000
2AG CA C OXT 118.500 3.000
2AG 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
2AG var_1 HN2 N CA C 175.000 20.000 1
2AG var_2 N CA CB C1E -64.981 20.000 3
2AG var_3 CA CB C1E C1A 125.047 20.000 1
2AG CONST_1 CB C1E C1A H1A 179.982 0.000 0
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
2AG chir_01 CA CB C N 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
2AG plan-1 C1A 0.020
2AG plan-1 C1E 0.020
2AG plan-1 H1A 0.020
2AG plan-1 H1AA 0.020
2AG plan-1 CB 0.020
2AG plan-1 H1E 0.020
2AG plan-2 C 0.020
2AG plan-2 CA 0.020
2AG plan-2 O 0.020
2AG plan-2 OXT 0.020
2AG plan-3 N 0.020
2AG plan-3 CA 0.020
2AG plan-3 HN1 0.020
2AG plan-3 HN2 0.020
# ------------------------------------------------------
|
