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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
2CG 2CG '(1R,2R)-3-[(S)-amino(carboxy)methyl]' non-polymer 20 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2CG
#
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
2CG O22 O OC -0.500 0.000 0.000 0.000
2CG CD2 C C 0.000 -0.811 -0.424 -0.853
2CG O21 O OC -0.500 -0.541 -0.587 -2.063
2CG CG2 C CH1 0.000 -2.210 -0.795 -0.578
2CG HG2 H H 0.000 -2.491 -1.831 -0.815
2CG CG1 C CH1 0.000 -2.912 -0.172 0.593
2CG HG1 H H 0.000 -2.318 0.560 1.158
2CG CD1 C C 0.000 -3.818 -1.002 1.405
2CG O12 O OC -0.500 -3.763 -0.668 2.609
2CG O11 O OC -0.500 -4.548 -1.916 0.961
2CG CB C CH1 0.000 -3.260 0.232 -0.791
2CG HB H H 0.000 -4.223 -0.139 -1.171
2CG CA C CH1 0.000 -2.827 1.594 -1.302
2CG HA H H 0.000 -1.861 1.864 -0.852
2CG N N NH2 0.000 -3.843 2.601 -0.927
2CG HN2 H H 0.000 -4.784 2.548 -1.302
2CG HN1 H H 0.000 -3.609 3.356 -0.290
2CG C C C 0.000 -2.704 1.615 -2.806
2CG O O OC -0.500 -3.325 0.882 -3.607
2CG OXT O OC -0.500 -1.894 2.497 -3.167
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
2CG O22 n/a CD2 START
2CG CD2 O22 CG2 .
2CG O21 CD2 . .
2CG CG2 CD2 CB .
2CG HG2 CG2 . .
2CG CG1 CG2 CD1 .
2CG HG1 CG1 . .
2CG CD1 CG1 O11 .
2CG O12 CD1 . .
2CG O11 CD1 . .
2CG CB CG2 CA .
2CG HB CB . .
2CG CA CB C .
2CG HA CA . .
2CG N CA HN1 .
2CG HN2 N . .
2CG HN1 N . .
2CG C CA OXT .
2CG O C . .
2CG OXT C . END
2CG CB CG1 . ADD
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
2CG O11 CD1 deloc 1.250 0.020
2CG CD2 O22 deloc 1.250 0.020
2CG CD1 CG1 single 1.500 0.020
2CG O12 CD1 deloc 1.250 0.020
2CG CG1 CG2 single 1.524 0.020
2CG CB CG1 single 1.524 0.020
2CG CG2 CD2 single 1.500 0.020
2CG O21 CD2 deloc 1.250 0.020
2CG CB CG2 single 1.524 0.020
2CG CA CB single 1.524 0.020
2CG N CA single 1.450 0.020
2CG C CA single 1.500 0.020
2CG O C deloc 1.250 0.020
2CG OXT C deloc 1.250 0.020
2CG HN1 N single 1.010 0.020
2CG HN2 N single 1.010 0.020
2CG HA CA single 1.099 0.020
2CG HB CB single 1.099 0.020
2CG HG1 CG1 single 1.099 0.020
2CG HG2 CG2 single 1.099 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
2CG O22 CD2 O21 123.000 3.000
2CG O22 CD2 CG2 118.500 3.000
2CG O21 CD2 CG2 118.500 3.000
2CG CD2 CG2 HG2 108.810 3.000
2CG CD2 CG2 CG1 109.470 3.000
2CG CD2 CG2 CB 109.470 3.000
2CG HG2 CG2 CG1 108.340 3.000
2CG HG2 CG2 CB 108.340 3.000
2CG CG1 CG2 CB 60.000 3.000
2CG CG2 CG1 HG1 108.340 3.000
2CG CG2 CG1 CD1 109.470 3.000
2CG CG2 CG1 CB 60.000 3.000
2CG HG1 CG1 CD1 108.810 3.000
2CG HG1 CG1 CB 108.340 3.000
2CG CD1 CG1 CB 109.470 3.000
2CG CG1 CD1 O12 118.500 3.000
2CG CG1 CD1 O11 118.500 3.000
2CG O12 CD1 O11 123.000 3.000
2CG CG2 CB HB 108.340 3.000
2CG CG2 CB CA 111.000 3.000
2CG CG2 CB CG1 60.000 3.000
2CG HB CB CA 108.340 3.000
2CG HB CB CG1 108.340 3.000
2CG CA CB CG1 111.000 3.000
2CG CB CA HA 108.340 3.000
2CG CB CA N 109.470 3.000
2CG CB CA C 109.470 3.000
2CG HA CA N 109.470 3.000
2CG HA CA C 108.810 3.000
2CG N CA C 109.470 3.000
2CG CA N HN2 120.000 3.000
2CG CA N HN1 120.000 3.000
2CG HN2 N HN1 120.000 3.000
2CG CA C O 118.500 3.000
2CG CA C OXT 118.500 3.000
2CG 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
2CG var_1 O22 CD2 CG2 CB 94.122 20.000 3
2CG var_2 CD2 CG2 CG1 CD1 -140.931 20.000 3
2CG var_3 CG2 CG1 CD1 O11 -35.167 20.000 3
2CG var_4 CD2 CG2 CB CA 1.002 20.000 3
2CG var_5 CG2 CB CA C 84.540 20.000 3
2CG var_6 CB CA N HN1 115.844 20.000 1
2CG var_7 CB CA C OXT -154.426 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
2CG chir_01 CA N C CB positiv
2CG chir_02 CB CA CG1 CG2 positiv
2CG chir_03 CG1 CB CD1 CG2 negativ
2CG chir_04 CG2 CB CG1 CD2 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
2CG plan-1 N 0.020
2CG plan-1 CA 0.020
2CG plan-1 HN1 0.020
2CG plan-1 HN2 0.020
2CG plan-2 C 0.020
2CG plan-2 CA 0.020
2CG plan-2 O 0.020
2CG plan-2 OXT 0.020
2CG plan-3 CD1 0.020
2CG plan-3 CG1 0.020
2CG plan-3 O11 0.020
2CG plan-3 O12 0.020
2CG plan-4 CD2 0.020
2CG plan-4 CG2 0.020
2CG plan-4 O21 0.020
2CG plan-4 O22 0.020
# ------------------------------------------------------
|
