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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
GL3 GL3 'THIOGLYCIN ' non-polymer 10 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GL3
#
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
GL3 O O O 0.000 0.000 0.000 0.000
GL3 C C C 0.000 -1.160 -0.045 -0.356
GL3 S S SH1 0.000 -2.409 -0.085 0.814
GL3 HS H H 0.000 -1.881 -0.059 2.036
GL3 CA C CH2 0.000 -1.499 -0.066 -1.822
GL3 HA1 H H 0.000 -2.116 0.802 -2.065
GL3 HA2 H H 0.000 -2.050 -0.980 -2.054
GL3 N N NH2 0.000 -0.261 -0.026 -2.612
GL3 H2 H H 0.000 0.640 0.010 -2.149
GL3 H H H 0.000 -0.300 -0.032 -3.624
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
GL3 O n/a C START
GL3 C O CA .
GL3 S C HS .
GL3 HS S . .
GL3 CA C N .
GL3 HA1 CA . .
GL3 HA2 CA . .
GL3 N CA H .
GL3 H2 N . .
GL3 H N . 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
GL3 N CA single 1.450 0.020
GL3 CA C single 1.510 0.020
GL3 HA1 CA single 1.092 0.020
GL3 HA2 CA single 1.092 0.020
GL3 H N single 1.010 0.020
GL3 H2 N single 1.010 0.020
GL3 C O double 1.220 0.020
GL3 S C single 1.690 0.020
GL3 HS S single 1.330 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
GL3 O C S 120.000 3.000
GL3 O C CA 120.500 3.000
GL3 S C CA 120.000 3.000
GL3 C S HS 109.500 3.000
GL3 C CA HA1 109.470 3.000
GL3 C CA HA2 109.470 3.000
GL3 C CA N 111.600 3.000
GL3 HA1 CA HA2 107.900 3.000
GL3 HA1 CA N 109.470 3.000
GL3 HA2 CA N 109.470 3.000
GL3 CA N H2 120.000 3.000
GL3 CA N H 120.000 3.000
GL3 H2 N H 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
GL3 var_1 O C S HS 0.013 20.000 1
GL3 var_2 O C CA N 0.009 20.000 3
GL3 var_3 C CA N H -179.956 20.000 1
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
GL3 plan-1 N 0.020
GL3 plan-1 CA 0.020
GL3 plan-1 H 0.020
GL3 plan-1 H2 0.020
GL3 plan-2 C 0.020
GL3 plan-2 CA 0.020
GL3 plan-2 O 0.020
GL3 plan-2 S 0.020
# ------------------------------------------------------
|
