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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
DAR DAR 'D-ARGININE ' peptide 26 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DAR
#
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
DAR N N NH2 0.000 0.106 0.001 0.032
DAR HN1 H H 0.000 0.815 -0.595 0.433
DAR HN2 H H 0.000 0.209 1.004 0.064
DAR CA C CH1 0.000 -1.059 -0.584 -0.590
DAR HA H H 0.000 -1.088 -0.280 -1.646
DAR CB C CH2 0.000 -2.357 -0.167 0.077
DAR HB2 H H 0.000 -2.274 -0.402 1.140
DAR HB3 H H 0.000 -3.161 -0.761 -0.364
DAR CG C CH2 0.000 -2.663 1.302 -0.094
DAR HG2 H H 0.000 -2.780 1.540 -1.153
DAR HG3 H H 0.000 -1.854 1.904 0.326
DAR CD C CH2 0.000 -3.954 1.606 0.639
DAR HD2 H H 0.000 -3.880 1.313 1.689
DAR HD3 H H 0.000 -4.794 1.085 0.175
DAR NE N NH1 0.000 -4.160 3.026 0.550
DAR HNE H H 0.000 -3.504 3.577 0.014
DAR CZ C C 0.000 -5.166 3.639 1.136
DAR NH2 N NH2 1.000 -5.285 4.965 0.969
DAR HH22 H H 0.000 -4.613 5.469 0.405
DAR HH21 H H 0.000 -6.048 5.466 1.406
DAR NH1 N NH2 0.000 -6.112 3.033 1.847
DAR HH12 H H 0.000 -6.088 2.031 1.967
DAR HH11 H H 0.000 -6.853 3.575 2.266
DAR C C C 0.000 -0.991 -2.083 -0.516
DAR O O OC -0.500 -1.455 -2.721 -1.493
DAR OXT O OC -0.500 -0.293 -2.674 0.339
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
DAR N n/a CA START
DAR HN1 N . .
DAR HN2 N . .
DAR CA N C .
DAR HA CA . .
DAR CB CA CG .
DAR HB2 CB . .
DAR HB3 CB . .
DAR CG CB CD .
DAR HG2 CG . .
DAR HG3 CG . .
DAR CD CG NE .
DAR HD2 CD . .
DAR HD3 CD . .
DAR NE CD CZ .
DAR HNE NE . .
DAR CZ NE NH1 .
DAR NH2 CZ HH21 .
DAR HH22 NH2 . .
DAR HH21 NH2 . .
DAR NH1 CZ HH11 .
DAR HH12 NH1 . .
DAR HH11 NH1 . .
DAR C CA . END
DAR O C . .
DAR 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
DAR CA N single 1.450 0.020
DAR CB CA single 1.524 0.020
DAR C CA single 1.500 0.020
DAR HA CA single 1.099 0.020
DAR CG CB single 1.524 0.020
DAR HB2 CB single 1.092 0.020
DAR HB3 CB single 1.092 0.020
DAR CD CG single 1.524 0.020
DAR HG2 CG single 1.092 0.020
DAR HG3 CG single 1.092 0.020
DAR NE CD single 1.450 0.020
DAR HD2 CD single 1.092 0.020
DAR HD3 CD single 1.092 0.020
DAR CZ NE single 1.330 0.020
DAR NH1 CZ single 1.332 0.020
DAR NH2 CZ double 1.332 0.020
DAR O C deloc 1.250 0.020
DAR OXT C deloc 1.250 0.020
DAR HN1 N single 1.010 0.020
DAR HN2 N single 1.010 0.020
DAR HNE NE single 1.010 0.020
DAR HH11 NH1 single 1.010 0.020
DAR HH12 NH1 single 1.010 0.020
DAR HH21 NH2 single 1.010 0.020
DAR HH22 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
DAR HN1 N HN2 120.000 3.000
DAR HN1 N CA 120.000 3.000
DAR HN2 N CA 120.000 3.000
DAR N CA HA 109.470 3.000
DAR N CA CB 109.470 3.000
DAR N CA C 109.470 3.000
DAR HA CA CB 108.340 3.000
DAR HA CA C 108.810 3.000
DAR CB CA C 109.470 3.000
DAR CA CB HB2 109.470 3.000
DAR CA CB HB3 109.470 3.000
DAR CA CB CG 111.000 3.000
DAR HB2 CB HB3 107.900 3.000
DAR HB2 CB CG 109.470 3.000
DAR HB3 CB CG 109.470 3.000
DAR CB CG HG2 109.470 3.000
DAR CB CG HG3 109.470 3.000
DAR CB CG CD 111.000 3.000
DAR HG2 CG HG3 107.900 3.000
DAR HG2 CG CD 109.470 3.000
DAR HG3 CG CD 109.470 3.000
DAR CG CD HD2 109.470 3.000
DAR CG CD HD3 109.470 3.000
DAR CG CD NE 112.000 3.000
DAR HD2 CD HD3 107.900 3.000
DAR HD2 CD NE 109.470 3.000
DAR HD3 CD NE 109.470 3.000
DAR CD NE HNE 118.500 3.000
DAR CD NE CZ 121.500 3.000
DAR HNE NE CZ 120.000 3.000
DAR NE CZ NH2 120.000 3.000
DAR NE CZ NH1 120.000 3.000
DAR NH2 CZ NH1 120.000 3.000
DAR CZ NH2 HH22 120.000 3.000
DAR CZ NH2 HH21 120.000 3.000
DAR HH22 NH2 HH21 120.000 3.000
DAR CZ NH1 HH12 120.000 3.000
DAR CZ NH1 HH11 120.000 3.000
DAR HH12 NH1 HH11 120.000 3.000
DAR CA C O 118.500 3.000
DAR CA C OXT 118.500 3.000
DAR 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
DAR var_1 HN2 N CA C 180.000 20.000 3
DAR var_2 N CA CB CG 180.000 20.000 3
DAR var_3 CA CB CG CD 180.000 20.000 3
DAR var_4 CB CG CD NE 180.000 20.000 3
DAR var_5 CG CD NE CZ 0.000 20.000 3
DAR var_6 CD NE CZ NH1 180.000 20.000 2
DAR CONST_1 NE CZ NH2 HH21 180.000 0.000 0
DAR CONST_2 NE CZ NH1 HH11 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
DAR chir_01 CA N CB C 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
DAR plan-1 N 0.020
DAR plan-1 CA 0.020
DAR plan-1 HN1 0.020
DAR plan-1 HN2 0.020
DAR plan-2 NE 0.020
DAR plan-2 CD 0.020
DAR plan-2 CZ 0.020
DAR plan-2 HNE 0.020
DAR plan-3 CZ 0.020
DAR plan-3 NE 0.020
DAR plan-3 NH1 0.020
DAR plan-3 NH2 0.020
DAR plan-3 HH21 0.020
DAR plan-3 HH22 0.020
DAR plan-3 HNE 0.020
DAR plan-3 HH12 0.020
DAR plan-3 HH11 0.020
DAR plan-4 NH1 0.020
DAR plan-4 CZ 0.020
DAR plan-4 HH11 0.020
DAR plan-4 HH12 0.020
DAR plan-5 C 0.020
DAR plan-5 CA 0.020
DAR plan-5 O 0.020
DAR plan-5 OXT 0.020
# ------------------------------------------------------
|
