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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
CGU CGU 'GAMMA-CARBOXY-GLUTAMIC ACID ' peptide 19 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CGU
#
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
CGU N N NH2 0.000 0.000 0.000 0.000
CGU HN1 H H 0.000 0.947 -0.317 0.170
CGU HN2 H H 0.000 -0.174 0.986 -0.153
CGU CA C CH1 0.000 -1.110 -0.961 -0.024
CGU HA H H 0.000 -1.792 -0.753 0.812
CGU CB C CH2 0.000 -1.869 -0.828 -1.345
CGU HB2 H H 0.000 -2.694 -1.544 -1.363
CGU HB3 H H 0.000 -1.191 -1.035 -2.176
CGU CG C CH1 0.000 -2.421 0.592 -1.477
CGU HG H H 0.000 -1.590 1.310 -1.459
CGU CD1 C C 0.000 -3.168 0.722 -2.779
CGU OE12 O OC -0.500 -3.703 1.810 -3.087
CGU OE11 O OC -0.500 -3.255 -0.259 -3.550
CGU CD2 C C 0.000 -3.355 0.876 -0.330
CGU OE21 O OC -0.500 -3.567 -0.001 0.536
CGU OE22 O OC -0.500 -3.921 1.989 -0.245
CGU C C C 0.000 -0.567 -2.360 0.107
CGU O O OC -0.500 0.572 -2.632 -0.334
CGU OXT O OC -0.500 -1.255 -3.250 0.654
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
CGU N n/a CA START
CGU HN1 N . .
CGU HN2 N . .
CGU CA N C .
CGU HA CA . .
CGU CB CA CG .
CGU HB2 CB . .
CGU HB3 CB . .
CGU CG CB CD2 .
CGU HG CG . .
CGU CD1 CG OE11 .
CGU OE12 CD1 . .
CGU OE11 CD1 . .
CGU CD2 CG OE22 .
CGU OE21 CD2 . .
CGU OE22 CD2 . .
CGU C CA . END
CGU O C . .
CGU 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
CGU CA N single 1.450 0.020
CGU C CA single 1.500 0.020
CGU CB CA single 1.524 0.020
CGU HA CA single 1.099 0.020
CGU O C deloc 1.250 0.020
CGU OXT C deloc 1.250 0.020
CGU CG CB single 1.524 0.020
CGU HB2 CB single 1.092 0.020
CGU HB3 CB single 1.092 0.020
CGU CD1 CG single 1.500 0.020
CGU CD2 CG single 1.500 0.020
CGU HG CG single 1.099 0.020
CGU OE11 CD1 deloc 1.250 0.020
CGU OE12 CD1 deloc 1.250 0.020
CGU OE21 CD2 deloc 1.250 0.020
CGU OE22 CD2 deloc 1.250 0.020
CGU HN1 N single 1.010 0.020
CGU 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
CGU HN1 N HN2 120.000 3.000
CGU HN1 N CA 120.000 3.000
CGU HN2 N CA 120.000 3.000
CGU N CA HA 109.470 3.000
CGU N CA CB 109.470 3.000
CGU N CA C 109.470 3.000
CGU HA CA CB 108.340 3.000
CGU HA CA C 108.810 3.000
CGU CB CA C 109.470 3.000
CGU CA CB HB2 109.470 3.000
CGU CA CB HB3 109.470 3.000
CGU CA CB CG 111.000 3.000
CGU HB2 CB HB3 107.900 3.000
CGU HB2 CB CG 109.470 3.000
CGU HB3 CB CG 109.470 3.000
CGU CB CG HG 108.340 3.000
CGU CB CG CD1 109.470 3.000
CGU CB CG CD2 109.470 3.000
CGU HG CG CD1 108.810 3.000
CGU HG CG CD2 108.810 3.000
CGU CD1 CG CD2 111.000 3.000
CGU CG CD1 OE12 118.500 3.000
CGU CG CD1 OE11 118.500 3.000
CGU OE12 CD1 OE11 123.000 3.000
CGU CG CD2 OE21 118.500 3.000
CGU CG CD2 OE22 118.500 3.000
CGU OE21 CD2 OE22 123.000 3.000
CGU CA C O 118.500 3.000
CGU CA C OXT 118.500 3.000
CGU 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
CGU var_1 HN2 N CA C 175.000 20.000 1
CGU var_2 N CA CB CG -59.979 20.000 3
CGU var_3 CA CB CG CD2 -59.950 20.000 3
CGU var_4 CB CG CD1 OE11 0.130 20.000 3
CGU var_5 CB CG CD2 OE22 -179.978 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
CGU chir_01 CA N C CB positiv
CGU 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
CGU plan-1 N 0.020
CGU plan-1 CA 0.020
CGU plan-1 HN1 0.020
CGU plan-1 HN2 0.020
CGU plan-2 C 0.020
CGU plan-2 CA 0.020
CGU plan-2 O 0.020
CGU plan-2 OXT 0.020
CGU plan-3 CD1 0.020
CGU plan-3 CG 0.020
CGU plan-3 OE11 0.020
CGU plan-3 OE12 0.020
CGU plan-4 CD2 0.020
CGU plan-4 CG 0.020
CGU plan-4 OE21 0.020
CGU plan-4 OE22 0.020
# ------------------------------------------------------
|
