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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
CZ2 CZ2 'S-(DIHYDROXYARSINO)CYSTEINE ' peptide 17 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CZ2
#
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
CZ2 N N NH2 0.000 0.000 0.000 0.000
CZ2 HN1 H H 0.000 0.669 -0.759 0.055
CZ2 HN2 H H 0.000 -0.742 -0.041 -0.688
CZ2 CA C CH1 0.000 0.105 1.148 0.909
CZ2 HCA H H 0.000 0.328 2.055 0.330
CZ2 CB C CH2 0.000 -1.219 1.331 1.655
CZ2 HB2 H H 0.000 -1.141 2.184 2.332
CZ2 HB3 H H 0.000 -1.440 0.430 2.231
CZ2 SG S S2 0.000 -2.549 1.627 0.458
CZ2 AS AS AS1 0.000 -2.902 -0.404 -0.418
CZ2 O2 O OH1 0.000 -4.242 -0.306 -1.675
CZ2 HO2 H H 0.000 -4.495 -1.103 -2.129
CZ2 O1 O OH1 0.000 -3.397 -1.569 0.917
CZ2 HO1 H H 0.000 -3.579 -2.474 0.684
CZ2 C C C 0.000 1.211 0.902 1.904
CZ2 O O OC -0.500 1.615 -0.263 2.115
CZ2 OXT O OC -0.500 1.725 1.864 2.518
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
CZ2 N n/a CA START
CZ2 HN1 N . .
CZ2 HN2 N . .
CZ2 CA N C .
CZ2 HCA CA . .
CZ2 CB CA SG .
CZ2 HB2 CB . .
CZ2 HB3 CB . .
CZ2 SG CB AS .
CZ2 AS SG O1 .
CZ2 O2 AS HO2 .
CZ2 HO2 O2 . .
CZ2 O1 AS HO1 .
CZ2 HO1 O1 . .
CZ2 C CA . END
CZ2 O C . .
CZ2 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
CZ2 CA N single 1.450 0.020
CZ2 CB CA single 1.524 0.020
CZ2 C CA single 1.500 0.020
CZ2 HCA CA single 1.099 0.020
CZ2 SG CB single 1.762 0.020
CZ2 HB2 CB single 1.092 0.020
CZ2 HB3 CB single 1.092 0.020
CZ2 AS SG single 2.230 0.020
CZ2 O C deloc 1.250 0.020
CZ2 OXT C deloc 1.250 0.020
CZ2 O1 AS single 1.964 0.020
CZ2 O2 AS single 1.964 0.020
CZ2 HO1 O1 single 0.967 0.020
CZ2 HO2 O2 single 0.967 0.020
CZ2 HN1 N single 1.010 0.020
CZ2 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
CZ2 HN1 N HN2 120.000 3.000
CZ2 HN1 N CA 120.000 3.000
CZ2 HN2 N CA 120.000 3.000
CZ2 N CA HCA 109.470 3.000
CZ2 N CA CB 109.470 3.000
CZ2 N CA C 109.470 3.000
CZ2 HCA CA CB 108.340 3.000
CZ2 HCA CA C 108.810 3.000
CZ2 CB CA C 109.470 3.000
CZ2 CA CB HB2 109.470 3.000
CZ2 CA CB HB3 109.470 3.000
CZ2 CA CB SG 109.500 3.000
CZ2 HB2 CB HB3 107.900 3.000
CZ2 HB2 CB SG 109.500 3.000
CZ2 HB3 CB SG 109.500 3.000
CZ2 CB SG AS 103.007 3.000
CZ2 SG AS O2 120.000 3.000
CZ2 SG AS O1 120.000 3.000
CZ2 O2 AS O1 120.000 3.000
CZ2 AS O2 HO2 120.000 3.000
CZ2 AS O1 HO1 120.000 3.000
CZ2 CA C O 118.500 3.000
CZ2 CA C OXT 118.500 3.000
CZ2 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
CZ2 var_1 HN2 N CA C 175.000 20.000 1
CZ2 var_2 N CA CB SG -60.040 20.000 3
CZ2 var_3 CA CB SG AS 75.019 20.000 1
CZ2 var_4 CB SG AS O1 59.987 20.000 1
CZ2 var_5 SG AS O2 HO2 179.978 20.000 1
CZ2 var_6 SG AS O1 HO1 -179.954 20.000 1
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
CZ2 chir_01 CA N CB C negativ
CZ2 chir_02 AS SG O2 O1 both
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
CZ2 plan-1 N 0.020
CZ2 plan-1 CA 0.020
CZ2 plan-1 HN1 0.020
CZ2 plan-1 HN2 0.020
CZ2 plan-2 C 0.020
CZ2 plan-2 CA 0.020
CZ2 plan-2 O 0.020
CZ2 plan-2 OXT 0.020
# ------------------------------------------------------
|
