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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
2HF 2HF '2-fluoro-L-histidine ' peptide 20 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2HF
#
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
2HF N N NH2 0.000 0.000 0.000 0.000
2HF HN1 H H 0.000 0.721 -0.179 0.689
2HF HN2 H H 0.000 0.213 -0.113 -0.984
2HF CA C CH1 0.000 -1.342 0.420 0.424
2HF HA H H 0.000 -1.537 1.441 0.067
2HF CB C CH2 0.000 -2.384 -0.533 -0.164
2HF HB H H 0.000 -3.372 -0.275 0.225
2HF HBA H H 0.000 -2.139 -1.559 0.120
2HF CG C CR5 0.000 -2.386 -0.412 -1.665
2HF CD2 C CR15 0.000 -3.072 0.494 -2.384
2HF HD2 H H 0.000 -3.723 1.268 -1.996
2HF NE2 N NR15 0.000 -2.790 0.250 -3.705
2HF HNE2 H H 0.000 -3.160 0.776 -4.523
2HF CE1 C CR5 0.000 -1.943 -0.802 -3.745
2HF F1 F F 0.000 -1.428 -1.357 -4.862
2HF ND1 N NR15 1.000 -1.706 -1.194 -2.520
2HF HND1 H H 0.000 -1.089 -1.986 -2.250
2HF C C C 0.000 -1.426 0.391 1.929
2HF O O OC -0.500 -0.608 -0.290 2.587
2HF OXT O OC -0.500 -2.316 1.042 2.520
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
2HF N n/a CA START
2HF HN1 N . .
2HF HN2 N . .
2HF CA N C .
2HF HA CA . .
2HF CB CA CG .
2HF HB CB . .
2HF HBA CB . .
2HF CG CB CD2 .
2HF CD2 CG NE2 .
2HF HD2 CD2 . .
2HF NE2 CD2 CE1 .
2HF HNE2 NE2 . .
2HF CE1 NE2 ND1 .
2HF F1 CE1 . .
2HF ND1 CE1 HND1 .
2HF HND1 ND1 . .
2HF C CA . END
2HF O C . .
2HF OXT C . .
2HF CG ND1 . ADD
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
2HF O C deloc 1.250 0.020
2HF C CA single 1.500 0.020
2HF OXT C deloc 1.250 0.020
2HF CA N single 1.450 0.020
2HF F1 CE1 single 1.395 0.020
2HF CB CA single 1.524 0.020
2HF HA CA single 1.099 0.020
2HF CG CB single 1.510 0.020
2HF HB CB single 1.092 0.020
2HF HBA CB single 1.092 0.020
2HF CG ND1 single 1.340 0.020
2HF CD2 CG double 1.387 0.020
2HF ND1 CE1 double 1.340 0.020
2HF NE2 CD2 single 1.350 0.020
2HF HD2 CD2 single 1.083 0.020
2HF CE1 NE2 single 1.340 0.020
2HF HN1 N single 1.010 0.020
2HF HN2 N single 1.010 0.020
2HF HND1 ND1 single 1.040 0.020
2HF HNE2 NE2 single 1.040 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
2HF HN1 N HN2 120.000 3.000
2HF HN1 N CA 120.000 3.000
2HF HN2 N CA 120.000 3.000
2HF N CA HA 109.470 3.000
2HF N CA CB 109.470 3.000
2HF N CA C 109.470 3.000
2HF HA CA CB 108.340 3.000
2HF HA CA C 108.810 3.000
2HF CB CA C 109.470 3.000
2HF CA CB HB 109.470 3.000
2HF CA CB HBA 109.470 3.000
2HF CA CB CG 109.470 3.000
2HF HB CB HBA 107.900 3.000
2HF HB CB CG 109.470 3.000
2HF HBA CB CG 109.470 3.000
2HF CB CG CD2 126.000 3.000
2HF CB CG ND1 126.000 3.000
2HF CD2 CG ND1 108.000 3.000
2HF CG CD2 HD2 126.000 3.000
2HF CG CD2 NE2 108.000 3.000
2HF HD2 CD2 NE2 126.000 3.000
2HF CD2 NE2 HNE2 126.000 3.000
2HF CD2 NE2 CE1 108.000 3.000
2HF HNE2 NE2 CE1 126.000 3.000
2HF NE2 CE1 F1 108.000 3.000
2HF NE2 CE1 ND1 108.000 3.000
2HF F1 CE1 ND1 108.000 3.000
2HF CE1 ND1 HND1 126.000 3.000
2HF CE1 ND1 CG 108.000 3.000
2HF HND1 ND1 CG 126.000 3.000
2HF CA C O 118.500 3.000
2HF CA C OXT 118.500 3.000
2HF 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
2HF var_1 HN2 N CA C 175.000 20.000 1
2HF var_2 N CA CB CG -65.027 20.000 3
2HF var_3 CA CB CG CD2 -85.292 20.000 2
2HF CONST_1 CB CG ND1 CE1 180.000 0.000 0
2HF CONST_2 CB CG CD2 NE2 180.000 0.000 0
2HF CONST_3 CG CD2 NE2 CE1 0.000 0.000 0
2HF CONST_4 CD2 NE2 CE1 ND1 0.000 0.000 0
2HF CONST_5 NE2 CE1 ND1 CG 0.000 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
2HF chir_01 CA C N CB 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
2HF plan-1 C 0.020
2HF plan-1 O 0.020
2HF plan-1 CA 0.020
2HF plan-1 OXT 0.020
2HF plan-2 N 0.020
2HF plan-2 CA 0.020
2HF plan-2 HN1 0.020
2HF plan-2 HN2 0.020
2HF plan-3 CG 0.020
2HF plan-3 CB 0.020
2HF plan-3 ND1 0.020
2HF plan-3 CD2 0.020
2HF plan-3 CE1 0.020
2HF plan-3 NE2 0.020
2HF plan-3 HND1 0.020
2HF plan-3 HD2 0.020
2HF plan-3 F1 0.020
2HF plan-3 HNE2 0.020
# ------------------------------------------------------
|
