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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
3GL 3GL '(2S,4S)-2-amino-4-hydroxy-pentanedio' peptide 18 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3GL
#
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
3GL N N NH2 0.000 0.000 0.000 0.000
3GL HN1 H H 0.000 0.876 0.325 -0.391
3GL HN2 H H 0.000 -0.231 0.229 0.960
3GL CA C CH1 0.000 -0.927 -0.796 -0.816
3GL HA H H 0.000 -1.014 -1.806 -0.391
3GL CB C CH2 0.000 -2.303 -0.126 -0.824
3GL HB1C H H 0.000 -2.966 -0.667 -1.501
3GL HB2C H H 0.000 -2.202 0.907 -1.163
3GL CG C CH1 0.000 -2.888 -0.145 0.590
3GL HG H H 0.000 -2.178 0.321 1.287
3GL OH O OH1 0.000 -3.129 -1.497 0.987
3GL HH H H 0.000 -3.753 -1.906 0.372
3GL CD C C 0.000 -4.185 0.622 0.606
3GL OE1 O OC -0.500 -4.187 1.852 0.381
3GL OE2 O OC -0.500 -5.259 0.028 0.846
3GL C C C 0.000 -0.404 -0.887 -2.226
3GL O O OC -0.500 0.434 -0.054 -2.637
3GL OXT O OC -0.500 -0.808 -1.796 -2.985
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
3GL N n/a CA START
3GL HN1 N . .
3GL HN2 N . .
3GL CA N C .
3GL HA CA . .
3GL CB CA CG .
3GL HB1C CB . .
3GL HB2C CB . .
3GL CG CB CD .
3GL HG CG . .
3GL OH CG HH .
3GL HH OH . .
3GL CD CG OE2 .
3GL OE1 CD . .
3GL OE2 CD . .
3GL C CA . END
3GL O C . .
3GL 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
3GL CA N single 1.450 0.020
3GL C CA single 1.500 0.020
3GL CB CA single 1.524 0.020
3GL O C deloc 1.250 0.020
3GL CG CB single 1.524 0.020
3GL OH CG single 1.432 0.020
3GL CD CG single 1.500 0.020
3GL OE1 CD deloc 1.250 0.020
3GL OE2 CD deloc 1.250 0.020
3GL OXT C deloc 1.250 0.020
3GL HA CA single 1.099 0.020
3GL HB1C CB single 1.092 0.020
3GL HB2C CB single 1.092 0.020
3GL HG CG single 1.099 0.020
3GL HH OH single 0.967 0.020
3GL HN1 N single 1.010 0.020
3GL 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
3GL HN1 N HN2 120.000 3.000
3GL HN1 N CA 120.000 3.000
3GL HN2 N CA 120.000 3.000
3GL N CA HA 109.470 3.000
3GL N CA CB 109.470 3.000
3GL N CA C 109.470 3.000
3GL HA CA CB 108.340 3.000
3GL HA CA C 108.810 3.000
3GL CB CA C 109.470 3.000
3GL CA CB HB1C 109.470 3.000
3GL CA CB HB2C 109.470 3.000
3GL CA CB CG 111.000 3.000
3GL HB1C CB HB2C 107.900 3.000
3GL HB1C CB CG 109.470 3.000
3GL HB2C CB CG 109.470 3.000
3GL CB CG HG 108.340 3.000
3GL CB CG OH 109.470 3.000
3GL CB CG CD 109.470 3.000
3GL HG CG OH 109.470 3.000
3GL HG CG CD 108.810 3.000
3GL OH CG CD 109.470 3.000
3GL CG OH HH 109.470 3.000
3GL CG CD OE1 118.500 3.000
3GL CG CD OE2 118.500 3.000
3GL OE1 CD OE2 123.000 3.000
3GL CA C O 118.500 3.000
3GL CA C OXT 118.500 3.000
3GL 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
3GL var_1 HN2 N CA C 175.000 20.000 1
3GL var_2 N CA CB CG -64.973 20.000 3
3GL var_3 CA CB CG CD 175.002 20.000 3
3GL var_4 CB CG OH HH -59.950 20.000 1
3GL var_5 CB CG CD OE2 114.999 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
3GL chir_01 CA N C CB positiv
3GL chir_02 CG CB OH CD 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
3GL plan-1 N 0.020
3GL plan-1 CA 0.020
3GL plan-1 HN1 0.020
3GL plan-1 HN2 0.020
3GL plan-2 C 0.020
3GL plan-2 CA 0.020
3GL plan-2 O 0.020
3GL plan-2 OXT 0.020
3GL plan-3 CD 0.020
3GL plan-3 CG 0.020
3GL plan-3 OE1 0.020
3GL plan-3 OE2 0.020
# ------------------------------------------------------
|
