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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
ORD ORD 'D-ORNITHINE ' peptide 20 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ORD
#
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
ORD N N NH2 0.000 0.000 0.000 0.000
ORD HN1 H H 0.000 0.273 0.944 0.246
ORD HN2 H H 0.000 0.698 -0.642 -0.357
ORD CA C CH1 0.000 -1.394 -0.435 0.160
ORD HA H H 0.000 -1.427 -1.338 0.785
ORD CB C CH2 0.000 -1.992 -0.743 -1.215
ORD HB2 H H 0.000 -1.879 0.128 -1.864
ORD HB3 H H 0.000 -3.053 -0.979 -1.105
ORD CG C CH2 0.000 -1.263 -1.939 -1.831
ORD HG2 H H 0.000 -1.375 -2.808 -1.180
ORD HG3 H H 0.000 -0.202 -1.701 -1.940
ORD CD C CH2 0.000 -1.861 -2.248 -3.205
ORD HD2 H H 0.000 -1.748 -1.377 -3.854
ORD HD3 H H 0.000 -2.921 -2.483 -3.095
ORD NE N NH2 0.000 -1.161 -3.396 -3.797
ORD HNE2 H H 0.000 -0.360 -3.804 -3.330
ORD HNE1 H H 0.000 -1.476 -3.789 -4.677
ORD C C C 0.000 -2.190 0.662 0.818
ORD O O OC -0.500 -1.767 1.840 0.799
ORD OXT O OC -0.500 -3.273 0.395 1.384
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
ORD N n/a CA START
ORD HN1 N . .
ORD HN2 N . .
ORD CA N C .
ORD HA CA . .
ORD CB CA CG .
ORD HB2 CB . .
ORD HB3 CB . .
ORD CG CB CD .
ORD HG2 CG . .
ORD HG3 CG . .
ORD CD CG NE .
ORD HD2 CD . .
ORD HD3 CD . .
ORD NE CD HNE1 .
ORD HNE2 NE . .
ORD HNE1 NE . .
ORD C CA . END
ORD O C . .
ORD 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
ORD CA N single 1.450 0.020
ORD CB CA single 1.524 0.020
ORD C CA single 1.500 0.020
ORD CG CB single 1.524 0.020
ORD CD CG single 1.524 0.020
ORD NE CD single 1.450 0.020
ORD O C deloc 1.250 0.020
ORD OXT C deloc 1.250 0.020
ORD HA CA single 1.099 0.020
ORD HB2 CB single 1.092 0.020
ORD HB3 CB single 1.092 0.020
ORD HG2 CG single 1.092 0.020
ORD HG3 CG single 1.092 0.020
ORD HD2 CD single 1.092 0.020
ORD HD3 CD single 1.092 0.020
ORD HN1 N single 1.010 0.020
ORD HN2 N single 1.010 0.020
ORD HNE1 NE single 1.010 0.020
ORD HNE2 NE 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
ORD HN1 N HN2 120.000 3.000
ORD HN1 N CA 120.000 3.000
ORD HN2 N CA 120.000 3.000
ORD N CA HA 109.470 3.000
ORD N CA CB 109.470 3.000
ORD N CA C 109.470 3.000
ORD HA CA CB 108.340 3.000
ORD HA CA C 108.810 3.000
ORD CB CA C 109.470 3.000
ORD CA CB HB2 109.470 3.000
ORD CA CB HB3 109.470 3.000
ORD CA CB CG 111.000 3.000
ORD HB2 CB HB3 107.900 3.000
ORD HB2 CB CG 109.470 3.000
ORD HB3 CB CG 109.470 3.000
ORD CB CG HG2 109.470 3.000
ORD CB CG HG3 109.470 3.000
ORD CB CG CD 111.000 3.000
ORD HG2 CG HG3 107.900 3.000
ORD HG2 CG CD 109.470 3.000
ORD HG3 CG CD 109.470 3.000
ORD CG CD HD2 109.470 3.000
ORD CG CD HD3 109.470 3.000
ORD CG CD NE 109.470 3.000
ORD HD2 CD HD3 107.900 3.000
ORD HD2 CD NE 109.470 3.000
ORD HD3 CD NE 109.470 3.000
ORD CD NE HNE2 120.000 3.000
ORD CD NE HNE1 120.000 3.000
ORD HNE2 NE HNE1 120.000 3.000
ORD CA C O 118.500 3.000
ORD CA C OXT 118.500 3.000
ORD 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
ORD var_1 HN2 N CA C 175.000 20.000 1
ORD var_2 N CA CB CG 65.011 20.000 3
ORD var_3 CA CB CG CD 179.975 20.000 3
ORD var_4 CB CG CD NE -179.960 20.000 3
ORD var_5 CG CD NE HNE1 175.000 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
ORD 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
ORD plan-1 N 0.020
ORD plan-1 CA 0.020
ORD plan-1 HN1 0.020
ORD plan-1 HN2 0.020
ORD plan-2 NE 0.020
ORD plan-2 CD 0.020
ORD plan-2 HNE1 0.020
ORD plan-2 HNE2 0.020
ORD plan-3 C 0.020
ORD plan-3 CA 0.020
ORD plan-3 O 0.020
ORD plan-3 OXT 0.020
# ------------------------------------------------------
|
