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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
CSP CSP 'S-PHOSPHOCYSTEINE ' peptide 18 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CSP
#
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
CSP N N NH2 0.000 0.000 0.000 0.000
CSP HN1 H H 0.000 0.698 -0.545 0.493
CSP HN2 H H 0.000 0.104 0.156 -0.996
CSP CA C CH1 0.000 -1.151 0.558 0.722
CSP HA H H 0.000 -1.099 1.656 0.703
CSP CB C CH2 0.000 -2.446 0.098 0.049
CSP HB2 H H 0.000 -3.302 0.511 0.586
CSP HB3 H H 0.000 -2.498 -0.993 0.068
CSP SG S S2 0.000 -2.473 0.675 -1.669
CSP P P P 0.000 -4.342 -0.108 -2.292
CSP O2P O OH1 0.000 -4.603 0.282 -3.831
CSP HO2P H H 0.000 -5.416 -0.002 -4.270
CSP O3P O OH1 0.000 -4.329 -1.710 -2.140
CSP HO3P H H 0.000 -3.681 -2.237 -2.627
CSP O1P O O 0.000 -5.420 0.458 -1.450
CSP C C C 0.000 -1.129 0.080 2.150
CSP O O OC -0.500 -0.632 -1.034 2.428
CSP OXT O OC -0.500 -1.608 0.794 3.058
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
CSP N n/a CA START
CSP HN1 N . .
CSP HN2 N . .
CSP CA N C .
CSP HA CA . .
CSP CB CA SG .
CSP HB2 CB . .
CSP HB3 CB . .
CSP SG CB P .
CSP P SG O1P .
CSP O2P P HO2P .
CSP HO2P O2P . .
CSP O3P P HO3P .
CSP HO3P O3P . .
CSP O1P P . .
CSP C CA . END
CSP O C . .
CSP 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
CSP CA N single 1.450 0.020
CSP CB CA single 1.524 0.020
CSP C CA single 1.500 0.020
CSP HA CA single 1.099 0.020
CSP SG CB single 1.762 0.020
CSP HB2 CB single 1.092 0.020
CSP HB3 CB single 1.092 0.020
CSP P SG single 2.050 0.020
CSP O C deloc 1.250 0.020
CSP OXT C deloc 1.250 0.020
CSP O1P P double 1.480 0.020
CSP O2P P single 1.610 0.020
CSP O3P P single 1.610 0.020
CSP HO2P O2P single 0.967 0.020
CSP HO3P O3P single 0.967 0.020
CSP HN1 N single 1.010 0.020
CSP 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
CSP HN1 N HN2 120.000 3.000
CSP HN1 N CA 120.000 3.000
CSP HN2 N CA 120.000 3.000
CSP N CA HA 109.470 3.000
CSP N CA CB 109.470 3.000
CSP N CA C 109.470 3.000
CSP HA CA CB 108.340 3.000
CSP HA CA C 108.810 3.000
CSP CB CA C 109.470 3.000
CSP CA CB HB2 109.470 3.000
CSP CA CB HB3 109.470 3.000
CSP CA CB SG 109.500 3.000
CSP HB2 CB HB3 107.900 3.000
CSP HB2 CB SG 109.500 3.000
CSP HB3 CB SG 109.500 3.000
CSP CB SG P 100.016 3.000
CSP SG P O3P 109.500 3.000
CSP SG P O2P 109.500 3.000
CSP SG P O1P 109.500 3.000
CSP O3P P O2P 109.500 3.000
CSP O3P P O1P 109.500 3.000
CSP O2P P O1P 109.500 3.000
CSP P O3P HO3P 120.000 3.000
CSP P O2P HO2P 120.000 3.000
CSP CA C O 118.500 3.000
CSP CA C OXT 118.500 3.000
CSP 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
CSP var_1 HN2 N CA C 175.000 20.000 1
CSP var_2 N CA CB SG -60.028 20.000 3
CSP var_3 CA CB SG P -179.961 20.000 1
CSP var_4 CB SG P O1P 59.971 20.000 1
CSP var_5 SG P O3P HO3P -60.035 20.000 1
CSP var_6 SG P O2P HO2P 179.962 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
CSP 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
CSP plan-1 N 0.020
CSP plan-1 CA 0.020
CSP plan-1 HN1 0.020
CSP plan-1 HN2 0.020
CSP plan-2 C 0.020
CSP plan-2 CA 0.020
CSP plan-2 O 0.020
CSP plan-2 OXT 0.020
# ------------------------------------------------------
|
