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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
CAF CAF 'S-DIMETHYLARSINOYL-CYSTEINE ' peptide 22 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CAF
#
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
CAF N N NH2 0.000 0.000 0.000 0.000
CAF HN1 H H 0.000 0.989 -0.220 -0.022
CAF HN2 H H 0.000 -0.313 0.832 0.487
CAF CA C CH1 0.000 -0.971 -0.879 -0.667
CAF HA H H 0.000 -1.632 -1.332 0.085
CAF CB C CH2 0.000 -1.806 -0.059 -1.652
CAF HB2 H H 0.000 -2.503 -0.719 -2.174
CAF HB3 H H 0.000 -1.146 0.419 -2.378
CAF SG S S2 0.000 -2.735 1.211 -0.749
CAF AS AS AS 0.000 -4.349 0.033 0.262
CAF CE1 C CH3 0.000 -3.536 -1.187 1.607
CAF HE13 H H 0.000 -4.300 -1.654 2.177
CAF HE12 H H 0.000 -2.963 -1.933 1.116
CAF HE11 H H 0.000 -2.905 -0.635 2.257
CAF CE2 C CH3 0.000 -5.609 1.277 1.170
CAF HE23 H H 0.000 -6.375 0.723 1.651
CAF HE22 H H 0.000 -5.087 1.850 1.893
CAF HE21 H H 0.000 -6.045 1.929 0.456
CAF O1 O O 0.000 -5.135 -0.820 -0.817
CAF C C C 0.000 -0.238 -1.965 -1.411
CAF O O OC -0.500 0.967 -1.815 -1.709
CAF OXT O OC -0.500 -0.836 -3.017 -1.729
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
CAF N n/a CA START
CAF HN1 N . .
CAF HN2 N . .
CAF CA N C .
CAF HA CA . .
CAF CB CA SG .
CAF HB2 CB . .
CAF HB3 CB . .
CAF SG CB AS .
CAF AS SG O1 .
CAF CE1 AS HE11 .
CAF HE13 CE1 . .
CAF HE12 CE1 . .
CAF HE11 CE1 . .
CAF CE2 AS HE21 .
CAF HE23 CE2 . .
CAF HE22 CE2 . .
CAF HE21 CE2 . .
CAF O1 AS . .
CAF C CA . END
CAF O C . .
CAF 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
CAF CA N single 1.450 0.020
CAF CB CA single 1.524 0.020
CAF C CA single 1.500 0.020
CAF HA CA single 1.099 0.020
CAF SG CB single 1.762 0.020
CAF HB2 CB single 1.092 0.020
CAF HB3 CB single 1.092 0.020
CAF O C deloc 1.250 0.020
CAF OXT C deloc 1.250 0.020
CAF AS SG single 2.200 0.020
CAF CE1 AS single 1.962 0.020
CAF CE2 AS single 1.962 0.020
CAF O1 AS double 1.740 0.020
CAF HE11 CE1 single 1.059 0.020
CAF HE12 CE1 single 1.059 0.020
CAF HE13 CE1 single 1.059 0.020
CAF HE21 CE2 single 1.059 0.020
CAF HE22 CE2 single 1.059 0.020
CAF HE23 CE2 single 1.059 0.020
CAF HN1 N single 1.010 0.020
CAF 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
CAF HN1 N HN2 120.000 3.000
CAF HN1 N CA 120.000 3.000
CAF HN2 N CA 120.000 3.000
CAF N CA HA 109.470 3.000
CAF N CA CB 109.470 3.000
CAF N CA C 109.470 3.000
CAF HA CA CB 108.340 3.000
CAF HA CA C 108.810 3.000
CAF CB CA C 109.470 3.000
CAF CA CB HB2 109.470 3.000
CAF CA CB HB3 109.470 3.000
CAF CA CB SG 109.500 3.000
CAF HB2 CB HB3 107.900 3.000
CAF HB2 CB SG 109.500 3.000
CAF HB3 CB SG 109.500 3.000
CAF CB SG AS 103.022 3.000
CAF SG AS CE2 109.470 3.000
CAF SG AS CE1 109.470 3.000
CAF SG AS O1 109.470 3.000
CAF CE2 AS CE1 109.470 3.000
CAF CE2 AS O1 109.470 3.000
CAF CE1 AS O1 109.470 3.000
CAF AS CE2 HE23 109.500 3.000
CAF AS CE2 HE22 109.500 3.000
CAF AS CE2 HE21 109.500 3.000
CAF HE23 CE2 HE22 109.470 3.000
CAF HE23 CE2 HE21 109.470 3.000
CAF HE22 CE2 HE21 109.470 3.000
CAF AS CE1 HE13 109.500 3.000
CAF AS CE1 HE12 109.500 3.000
CAF AS CE1 HE11 109.500 3.000
CAF HE13 CE1 HE12 109.470 3.000
CAF HE13 CE1 HE11 109.470 3.000
CAF HE12 CE1 HE11 109.470 3.000
CAF CA C O 118.500 3.000
CAF CA C OXT 118.500 3.000
CAF 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
CAF var_1 HN2 N CA C 175.000 20.000 1
CAF var_2 N CA CB SG -61.992 20.000 3
CAF var_3 CA CB SG AS -73.941 20.000 1
CAF var_4 CB SG AS O1 -54.209 20.000 1
CAF var_5 SG AS CE2 HE21 60.034 20.000 1
CAF var_6 SG AS CE1 HE11 52.618 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
CAF chir_01 CA N CB C negativ
CAF chir_02 AS SG CE2 CE1 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
CAF plan-1 N 0.020
CAF plan-1 CA 0.020
CAF plan-1 HN1 0.020
CAF plan-1 HN2 0.020
CAF plan-2 C 0.020
CAF plan-2 CA 0.020
CAF plan-2 O 0.020
CAF plan-2 OXT 0.020
# ------------------------------------------------------
|
