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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
GMA GMA '4-AMIDO-4-CARBAMOYL-BUTYRIC ACID ' non-polymer 19 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GMA
#
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
GMA OE2 O OC -0.500 0.000 0.000 0.000
GMA CD C C 0.000 -1.234 -0.191 -0.068
GMA OE1 O OC -0.500 -1.717 -0.818 -1.037
GMA CG C CH2 0.000 -2.140 0.331 1.016
GMA HG2 H H 0.000 -2.043 1.417 1.077
GMA HG3 H H 0.000 -1.855 -0.113 1.972
GMA CB C CH2 0.000 -3.589 -0.035 0.693
GMA HB2 H H 0.000 -3.683 -1.121 0.631
GMA HB3 H H 0.000 -3.871 0.409 -0.264
GMA CA C CH1 0.000 -4.508 0.496 1.792
GMA HA H H 0.000 -4.413 1.589 1.853
GMA N N NH2 0.000 -4.128 -0.101 3.079
GMA H2 H H 0.000 -4.819 -0.578 3.647
GMA H H H 0.000 -3.171 -0.041 3.409
GMA C C C 0.000 -5.935 0.133 1.474
GMA O O O 0.000 -6.399 -0.913 1.874
GMA N2 N NH2 0.000 -6.697 0.972 0.745
GMA HN1 H H 0.000 -6.314 1.848 0.409
GMA HN2A H H 0.000 -7.657 0.733 0.529
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
GMA OE2 n/a CD START
GMA CD OE2 CG .
GMA OE1 CD . .
GMA CG CD CB .
GMA HG2 CG . .
GMA HG3 CG . .
GMA CB CG CA .
GMA HB2 CB . .
GMA HB3 CB . .
GMA CA CB C .
GMA HA CA . .
GMA N CA H .
GMA H2 N . .
GMA H N . .
GMA C CA N2 .
GMA O C . .
GMA N2 C HN2A .
GMA HN1 N2 . .
GMA HN2A N2 . 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
GMA N CA single 1.450 0.020
GMA H N single 1.010 0.020
GMA H2 N single 1.010 0.020
GMA C CA single 1.500 0.020
GMA CA CB single 1.524 0.020
GMA HA CA single 1.099 0.020
GMA O C double 1.220 0.020
GMA N2 C single 1.332 0.020
GMA CB CG single 1.524 0.020
GMA HB2 CB single 1.092 0.020
GMA HB3 CB single 1.092 0.020
GMA CG CD single 1.510 0.020
GMA HG2 CG single 1.092 0.020
GMA HG3 CG single 1.092 0.020
GMA OE1 CD deloc 1.250 0.020
GMA CD OE2 deloc 1.250 0.020
GMA HN2A N2 single 1.010 0.020
GMA HN1 N2 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
GMA OE2 CD OE1 123.000 3.000
GMA OE2 CD CG 118.500 3.000
GMA OE1 CD CG 118.500 3.000
GMA CD CG HG2 109.470 3.000
GMA CD CG HG3 109.470 3.000
GMA CD CG CB 109.470 3.000
GMA HG2 CG HG3 107.900 3.000
GMA HG2 CG CB 109.470 3.000
GMA HG3 CG CB 109.470 3.000
GMA CG CB HB2 109.470 3.000
GMA CG CB HB3 109.470 3.000
GMA CG CB CA 111.000 3.000
GMA HB2 CB HB3 107.900 3.000
GMA HB2 CB CA 109.470 3.000
GMA HB3 CB CA 109.470 3.000
GMA CB CA HA 108.340 3.000
GMA CB CA N 109.470 3.000
GMA CB CA C 109.470 3.000
GMA HA CA N 109.470 3.000
GMA HA CA C 108.810 3.000
GMA N CA C 109.470 3.000
GMA CA N H2 120.000 3.000
GMA CA N H 120.000 3.000
GMA H2 N H 120.000 3.000
GMA CA C O 120.500 3.000
GMA CA C N2 120.000 3.000
GMA O C N2 123.000 3.000
GMA C N2 HN1 120.000 3.000
GMA C N2 HN2A 120.000 3.000
GMA HN1 N2 HN2A 120.000 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
GMA var_1 OE2 CD CG CB 179.977 20.000 3
GMA var_2 CD CG CB CA -179.983 20.000 3
GMA var_3 CG CB CA C -179.930 20.000 3
GMA var_4 CB CA N H 53.721 20.000 1
GMA var_5 CB CA C N2 -90.005 20.000 3
GMA CONST_1 CA C N2 HN2A 180.000 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
GMA chir_01 CA N C CB 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
GMA plan-1 N 0.020
GMA plan-1 CA 0.020
GMA plan-1 H 0.020
GMA plan-1 H2 0.020
GMA plan-2 C 0.020
GMA plan-2 CA 0.020
GMA plan-2 O 0.020
GMA plan-2 N2 0.020
GMA plan-2 HN1 0.020
GMA plan-2 HN2A 0.020
GMA plan-3 CD 0.020
GMA plan-3 CG 0.020
GMA plan-3 OE1 0.020
GMA plan-3 OE2 0.020
GMA plan-4 N2 0.020
GMA plan-4 C 0.020
GMA plan-4 HN2A 0.020
GMA plan-4 HN1 0.020
# ------------------------------------------------------
|
