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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
2FM 2FM 'S-(DIFLUOROMETHYL)HOMOCYSTEINE ' peptide 19 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2FM
#
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
2FM N N NH2 0.000 0.000 0.000 0.000
2FM HN1 H H 0.000 0.861 -0.398 0.356
2FM HN2 H H 0.000 -0.082 0.201 -0.990
2FM CA C CH1 0.000 -1.118 0.282 0.909
2FM HA H H 0.000 -1.296 1.366 0.947
2FM CB C CH2 0.000 -2.378 -0.424 0.403
2FM HB1 H H 0.000 -3.208 -0.215 1.080
2FM HB2 H H 0.000 -2.201 -1.501 0.367
2FM CG C CH2 0.000 -2.719 0.086 -0.998
2FM HG1 H H 0.000 -1.887 -0.124 -1.673
2FM HG2 H H 0.000 -2.894 1.163 -0.960
2FM SD S S2 0.000 -4.212 -0.750 -1.599
2FM CE C CH1 0.000 -4.374 0.028 -3.229
2FM HE H H 0.000 -5.257 -0.378 -3.743
2FM FZ1 F F 0.000 -4.521 1.410 -3.074
2FM FZ2 F F 0.000 -3.231 -0.237 -3.988
2FM C C C 0.000 -0.781 -0.221 2.290
2FM O O OC -0.500 -1.254 0.352 3.296
2FM OXT O OC -0.500 -0.029 -1.211 2.429
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
2FM N n/a CA START
2FM HN1 N . .
2FM HN2 N . .
2FM CA N C .
2FM HA CA . .
2FM CB CA CG .
2FM HB1 CB . .
2FM HB2 CB . .
2FM CG CB SD .
2FM HG1 CG . .
2FM HG2 CG . .
2FM SD CG CE .
2FM CE SD FZ2 .
2FM HE CE . .
2FM FZ1 CE . .
2FM FZ2 CE . .
2FM C CA . END
2FM O C . .
2FM 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
2FM O C deloc 1.250 0.020
2FM OXT C deloc 1.250 0.020
2FM C CA single 1.500 0.020
2FM CA N single 1.450 0.020
2FM CB CA single 1.524 0.020
2FM HA CA single 1.099 0.020
2FM CG CB single 1.524 0.020
2FM HB1 CB single 1.092 0.020
2FM HB2 CB single 1.092 0.020
2FM SD CG single 1.762 0.020
2FM HG1 CG single 1.092 0.020
2FM HG2 CG single 1.092 0.020
2FM CE SD single 1.765 0.020
2FM FZ1 CE single 1.370 0.020
2FM FZ2 CE single 1.370 0.020
2FM HE CE single 1.099 0.020
2FM HN1 N single 1.010 0.020
2FM 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
2FM HN1 N HN2 120.000 3.000
2FM HN1 N CA 120.000 3.000
2FM HN2 N CA 120.000 3.000
2FM N CA HA 109.470 3.000
2FM N CA CB 109.470 3.000
2FM N CA C 109.470 3.000
2FM HA CA CB 108.340 3.000
2FM HA CA C 108.810 3.000
2FM CB CA C 109.470 3.000
2FM CA CB HB1 109.470 3.000
2FM CA CB HB2 109.470 3.000
2FM CA CB CG 111.000 3.000
2FM HB1 CB HB2 107.900 3.000
2FM HB1 CB CG 109.470 3.000
2FM HB2 CB CG 109.470 3.000
2FM CB CG HG1 109.470 3.000
2FM CB CG HG2 109.470 3.000
2FM CB CG SD 109.500 3.000
2FM HG1 CG HG2 107.900 3.000
2FM HG1 CG SD 109.500 3.000
2FM HG2 CG SD 109.500 3.000
2FM CG SD CE 99.988 3.000
2FM SD CE HE 109.500 3.000
2FM SD CE FZ1 109.500 3.000
2FM SD CE FZ2 109.500 3.000
2FM HE CE FZ1 109.500 3.000
2FM HE CE FZ2 109.500 3.000
2FM FZ1 CE FZ2 109.500 3.000
2FM CA C O 118.500 3.000
2FM CA C OXT 118.500 3.000
2FM 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
2FM var_1 HN2 N CA C 175.000 20.000 1
2FM var_2 N CA CB CG -59.991 20.000 3
2FM var_3 CA CB CG SD -179.987 20.000 3
2FM var_4 CB CG SD CE 179.965 20.000 1
2FM var_5 CG SD CE FZ2 60.027 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
2FM chir_01 CA C N CB negativ
2FM chir_02 CE SD FZ1 FZ2 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
2FM plan-1 C 0.020
2FM plan-1 O 0.020
2FM plan-1 OXT 0.020
2FM plan-1 CA 0.020
2FM plan-2 N 0.020
2FM plan-2 CA 0.020
2FM plan-2 HN1 0.020
2FM plan-2 HN2 0.020
# ------------------------------------------------------
|
