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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
GGB GGB 'L-CANAVANINE ' non-polymer 23 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GGB
#
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
GGB OA2 O OC -0.500 0.000 0.000 0.000
GGB C C C 0.000 -0.677 -0.679 -0.804
GGB OA1 O OC -0.500 -0.374 -1.873 -1.024
GGB CA C CH1 0.000 -1.857 -0.059 -1.507
GGB HCA H H 0.000 -1.679 1.017 -1.641
GGB N N NH2 0.000 -2.033 -0.693 -2.820
GGB HN2 H H 0.000 -1.352 -1.362 -3.161
GGB HN1A H H 0.000 -2.837 -0.466 -3.394
GGB CB C CH2 0.000 -3.118 -0.265 -0.667
GGB HCB1 H H 0.000 -2.986 0.206 0.309
GGB HCB2 H H 0.000 -3.294 -1.335 -0.532
GGB CG C CH2 0.000 -4.315 0.363 -1.380
GGB HCG1 H H 0.000 -4.445 -0.109 -2.356
GGB HCG2 H H 0.000 -4.137 1.432 -1.515
GGB OD O O2 0.000 -5.493 0.171 -0.597
GGB NE N NH1 0.000 -6.561 0.772 -1.305
GGB HNE H H 0.000 -6.388 1.222 -2.192
GGB CZ C C 0.000 -7.833 0.743 -0.787
GGB NH2 N NH2 0.000 -8.870 1.326 -1.474
GGB HN22 H H 0.000 -8.710 1.784 -2.370
GGB HN21 H H 0.000 -9.817 1.311 -1.101
GGB NH1 N N 0.000 -8.058 0.162 0.358
GGB HN1 H H 0.000 -8.944 0.134 0.732
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
GGB OA2 n/a C START
GGB C OA2 CA .
GGB OA1 C . .
GGB CA C CB .
GGB HCA CA . .
GGB N CA HN1A .
GGB HN2 N . .
GGB HN1A N . .
GGB CB CA CG .
GGB HCB1 CB . .
GGB HCB2 CB . .
GGB CG CB OD .
GGB HCG1 CG . .
GGB HCG2 CG . .
GGB OD CG NE .
GGB NE OD CZ .
GGB HNE NE . .
GGB CZ NE NH1 .
GGB NH2 CZ HN21 .
GGB HN22 NH2 . .
GGB HN21 NH2 . .
GGB NH1 CZ HN1 .
GGB HN1 NH1 . 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
GGB N CA single 1.450 0.020
GGB HN1A N single 1.010 0.020
GGB HN2 N single 1.010 0.020
GGB CB CA single 1.524 0.020
GGB CA C single 1.500 0.020
GGB HCA CA single 1.099 0.020
GGB CG CB single 1.524 0.020
GGB HCB1 CB single 1.092 0.020
GGB HCB2 CB single 1.092 0.020
GGB OD CG single 1.426 0.020
GGB HCG1 CG single 1.092 0.020
GGB HCG2 CG single 1.092 0.020
GGB OA1 C deloc 1.250 0.020
GGB C OA2 deloc 1.250 0.020
GGB NE OD single 1.335 0.020
GGB CZ NE single 1.330 0.020
GGB HNE NE single 1.010 0.020
GGB NH1 CZ double 1.260 0.020
GGB NH2 CZ single 1.332 0.020
GGB HN1 NH1 single 0.954 0.020
GGB HN21 NH2 single 1.010 0.020
GGB HN22 NH2 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
GGB OA2 C OA1 123.000 3.000
GGB OA2 C CA 118.500 3.000
GGB OA1 C CA 118.500 3.000
GGB C CA HCA 108.810 3.000
GGB C CA N 109.470 3.000
GGB C CA CB 109.470 3.000
GGB HCA CA N 109.470 3.000
GGB HCA CA CB 108.340 3.000
GGB N CA CB 109.470 3.000
GGB CA N HN2 120.000 3.000
GGB CA N HN1A 120.000 3.000
GGB HN2 N HN1A 120.000 3.000
GGB CA CB HCB1 109.470 3.000
GGB CA CB HCB2 109.470 3.000
GGB CA CB CG 111.000 3.000
GGB HCB1 CB HCB2 107.900 3.000
GGB HCB1 CB CG 109.470 3.000
GGB HCB2 CB CG 109.470 3.000
GGB CB CG HCG1 109.470 3.000
GGB CB CG HCG2 109.470 3.000
GGB CB CG OD 109.470 3.000
GGB HCG1 CG HCG2 107.900 3.000
GGB HCG1 CG OD 109.470 3.000
GGB HCG2 CG OD 109.470 3.000
GGB CG OD NE 120.000 3.000
GGB OD NE HNE 120.000 3.000
GGB OD NE CZ 120.000 3.000
GGB HNE NE CZ 120.000 3.000
GGB NE CZ NH2 120.000 3.000
GGB NE CZ NH1 120.000 3.000
GGB NH2 CZ NH1 120.000 3.000
GGB CZ NH2 HN22 120.000 3.000
GGB CZ NH2 HN21 120.000 3.000
GGB HN22 NH2 HN21 120.000 3.000
GGB CZ NH1 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
GGB var_1 OA2 C CA CB -89.968 20.000 3
GGB var_2 C CA N HN1A 173.834 20.000 1
GGB var_3 C CA CB CG -179.980 20.000 3
GGB var_4 CA CB CG OD -179.994 20.000 3
GGB var_5 CB CG OD NE 179.964 20.000 1
GGB var_6 CG OD NE CZ 179.977 20.000 1
GGB CONST_1 OD NE CZ NH1 0.000 0.000 0
GGB CONST_2 NE CZ NH2 HN21 180.000 0.000 0
GGB CONST_3 NE CZ NH1 HN1 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
GGB chir_01 CA N CB C negativ
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
GGB plan-1 N 0.020
GGB plan-1 CA 0.020
GGB plan-1 HN1A 0.020
GGB plan-1 HN2 0.020
GGB plan-2 C 0.020
GGB plan-2 CA 0.020
GGB plan-2 OA1 0.020
GGB plan-2 OA2 0.020
GGB plan-3 NE 0.020
GGB plan-3 OD 0.020
GGB plan-3 CZ 0.020
GGB plan-3 HNE 0.020
GGB plan-4 CZ 0.020
GGB plan-4 NE 0.020
GGB plan-4 NH1 0.020
GGB plan-4 NH2 0.020
GGB plan-4 HN1 0.020
GGB plan-4 HNE 0.020
GGB plan-4 HN22 0.020
GGB plan-4 HN21 0.020
GGB plan-5 NH2 0.020
GGB plan-5 CZ 0.020
GGB plan-5 HN21 0.020
GGB plan-5 HN22 0.020
# ------------------------------------------------------
|
