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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
GGG GGG 'glycylglycylglycine ' non-polymer 23 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GGG
#
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
GGG O O OC -0.500 0.000 0.000 0.000
GGG C3 C C 0.000 -1.173 -0.436 0.003
GGG O3 O OC -0.500 -1.382 -1.669 0.009
GGG CA3 C CH2 0.000 -2.333 0.525 -0.002
GGG HA3 H H 0.000 -2.285 1.149 -0.896
GGG HA3A H H 0.000 -2.284 1.158 0.886
GGG N3 N NH1 0.000 -3.591 -0.228 0.003
GGG HN3 H H 0.000 -3.575 -1.238 0.009
GGG C2 C C 0.000 -4.768 0.426 0.000
GGG O2 O O 0.000 -4.788 1.640 -0.005
GGG CA2 C CH2 0.000 -6.062 -0.348 0.005
GGG HA2 H H 0.000 -6.108 -0.973 0.899
GGG HA2A H H 0.000 -6.109 -0.982 -0.883
GGG N2 N NH1 0.000 -7.190 0.585 0.001
GGG HN2 H H 0.000 -7.022 1.581 -0.004
GGG C1 C C 0.000 -8.454 0.116 0.003
GGG O1 O O 0.000 -8.655 -1.080 0.009
GGG CA1 C CH2 0.000 -9.615 1.077 -0.001
GGG HA1 H H 0.000 -9.566 1.701 -0.895
GGG HA1A H H 0.000 -9.565 1.710 0.887
GGG N1 N NH2 0.000 -10.874 0.322 0.004
GGG HN1A H H 0.000 -10.864 -0.691 0.009
GGG HN1 H H 0.000 -11.762 0.810 0.002
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
GGG O n/a C3 START
GGG C3 O CA3 .
GGG O3 C3 . .
GGG CA3 C3 N3 .
GGG HA3 CA3 . .
GGG HA3A CA3 . .
GGG N3 CA3 C2 .
GGG HN3 N3 . .
GGG C2 N3 CA2 .
GGG O2 C2 . .
GGG CA2 C2 N2 .
GGG HA2 CA2 . .
GGG HA2A CA2 . .
GGG N2 CA2 C1 .
GGG HN2 N2 . .
GGG C1 N2 CA1 .
GGG O1 C1 . .
GGG CA1 C1 N1 .
GGG HA1 CA1 . .
GGG HA1A CA1 . .
GGG N1 CA1 HN1 .
GGG HN1A N1 . .
GGG HN1 N1 . 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
GGG N1 CA1 single 1.450 0.020
GGG CA1 C1 single 1.510 0.020
GGG O1 C1 double 1.220 0.020
GGG C1 N2 single 1.330 0.020
GGG N2 CA2 single 1.450 0.020
GGG CA2 C2 single 1.510 0.020
GGG O2 C2 double 1.220 0.020
GGG C2 N3 single 1.330 0.020
GGG N3 CA3 single 1.450 0.020
GGG CA3 C3 single 1.510 0.020
GGG O3 C3 deloc 1.250 0.020
GGG C3 O deloc 1.250 0.020
GGG HN1 N1 single 1.010 0.020
GGG HN1A N1 single 1.010 0.020
GGG HA1 CA1 single 1.092 0.020
GGG HA1A CA1 single 1.092 0.020
GGG HN2 N2 single 1.010 0.020
GGG HA2 CA2 single 1.092 0.020
GGG HA2A CA2 single 1.092 0.020
GGG HN3 N3 single 1.010 0.020
GGG HA3 CA3 single 1.092 0.020
GGG HA3A CA3 single 1.092 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
GGG O C3 O3 123.000 3.000
GGG O C3 CA3 118.500 3.000
GGG O3 C3 CA3 118.500 3.000
GGG C3 CA3 HA3 109.470 3.000
GGG C3 CA3 HA3A 109.470 3.000
GGG C3 CA3 N3 111.600 3.000
GGG HA3 CA3 HA3A 107.900 3.000
GGG HA3 CA3 N3 109.470 3.000
GGG HA3A CA3 N3 109.470 3.000
GGG CA3 N3 HN3 118.500 3.000
GGG CA3 N3 C2 121.500 3.000
GGG HN3 N3 C2 120.000 3.000
GGG N3 C2 O2 123.000 3.000
GGG N3 C2 CA2 116.500 3.000
GGG O2 C2 CA2 120.500 3.000
GGG C2 CA2 HA2 109.470 3.000
GGG C2 CA2 HA2A 109.470 3.000
GGG C2 CA2 N2 111.600 3.000
GGG HA2 CA2 HA2A 107.900 3.000
GGG HA2 CA2 N2 109.470 3.000
GGG HA2A CA2 N2 109.470 3.000
GGG CA2 N2 HN2 118.500 3.000
GGG CA2 N2 C1 121.500 3.000
GGG HN2 N2 C1 120.000 3.000
GGG N2 C1 O1 123.000 3.000
GGG N2 C1 CA1 116.500 3.000
GGG O1 C1 CA1 120.500 3.000
GGG C1 CA1 HA1 109.470 3.000
GGG C1 CA1 HA1A 109.470 3.000
GGG C1 CA1 N1 111.600 3.000
GGG HA1 CA1 HA1A 107.900 3.000
GGG HA1 CA1 N1 109.470 3.000
GGG HA1A CA1 N1 109.470 3.000
GGG CA1 N1 HN1A 120.000 3.000
GGG CA1 N1 HN1 120.000 3.000
GGG HN1A N1 HN1 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
GGG var_1 O C3 CA3 N3 -179.975 20.000 3
GGG var_2 C3 CA3 N3 C2 -179.970 20.000 3
GGG CONST_1 CA3 N3 C2 CA2 180.000 0.000 0
GGG var_3 N3 C2 CA2 N2 179.974 20.000 3
GGG var_4 C2 CA2 N2 C1 179.981 20.000 3
GGG CONST_2 CA2 N2 C1 CA1 180.000 0.000 0
GGG var_5 N2 C1 CA1 N1 -179.973 20.000 3
GGG var_6 C1 CA1 N1 HN1 179.989 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
GGG plan-1 N1 0.020
GGG plan-1 CA1 0.020
GGG plan-1 HN1 0.020
GGG plan-1 HN1A 0.020
GGG plan-2 C1 0.020
GGG plan-2 CA1 0.020
GGG plan-2 O1 0.020
GGG plan-2 N2 0.020
GGG plan-2 HN2 0.020
GGG plan-3 N2 0.020
GGG plan-3 C1 0.020
GGG plan-3 CA2 0.020
GGG plan-3 HN2 0.020
GGG plan-4 C2 0.020
GGG plan-4 CA2 0.020
GGG plan-4 O2 0.020
GGG plan-4 N3 0.020
GGG plan-4 HN3 0.020
GGG plan-5 N3 0.020
GGG plan-5 C2 0.020
GGG plan-5 CA3 0.020
GGG plan-5 HN3 0.020
GGG plan-6 C3 0.020
GGG plan-6 CA3 0.020
GGG plan-6 O3 0.020
GGG plan-6 O 0.020
# ------------------------------------------------------
|
