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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
TRF TRF 'N1-FORMYL-TRYPTOPHAN ' peptide 28 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TRF
#
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
TRF N N NH2 0.000 0.000 0.000 0.000
TRF HN1 H H 0.000 0.988 -0.088 0.206
TRF HN2 H H 0.000 -0.290 0.357 -0.903
TRF CA C CH1 0.000 -1.003 -0.386 1.001
TRF HA H H 0.000 -1.567 0.502 1.317
TRF CB C CH2 0.000 -1.962 -1.410 0.393
TRF HB2 H H 0.000 -2.706 -1.698 1.138
TRF HB3 H H 0.000 -1.400 -2.293 0.081
TRF CG C CR5 0.000 -2.653 -0.805 -0.802
TRF CD2 C CR56 0.000 -3.918 -0.065 -0.793
TRF CE2 C CR56 0.000 -4.164 0.306 -2.126
TRF NE1 N NR5 0.000 -3.117 -0.186 -2.885
TRF C1 C C1 0.000 -2.990 -0.041 -4.218
TRF HC1 H H 0.000 -3.741 0.493 -4.776
TRF O1 O O 0.000 -2.030 -0.511 -4.791
TRF CD1 C CR15 0.000 -2.226 -0.846 -2.071
TRF HD1 H H 0.000 -1.315 -1.327 -2.406
TRF CE3 C CR16 0.000 -4.815 0.305 0.209
TRF HE3 H H 0.000 -4.625 0.029 1.239
TRF CZ3 C CR16 0.000 -5.944 1.023 -0.117
TRF HZ3 H H 0.000 -6.645 1.307 0.658
TRF CH2 C CR16 0.000 -6.188 1.385 -1.434
TRF HH2 H H 0.000 -7.078 1.951 -1.678
TRF CZ2 C CR16 0.000 -5.307 1.032 -2.434
TRF HZ2 H H 0.000 -5.507 1.319 -3.459
TRF C C C 0.000 -0.312 -0.993 2.195
TRF O O OC -0.500 0.769 -1.606 2.049
TRF OXT O OC -0.500 -0.819 -0.882 3.333
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
TRF N n/a CA START
TRF HN1 N . .
TRF HN2 N . .
TRF CA N C .
TRF HA CA . .
TRF CB CA CG .
TRF HB2 CB . .
TRF HB3 CB . .
TRF CG CB CD2 .
TRF CD2 CG CE3 .
TRF CE2 CD2 NE1 .
TRF NE1 CE2 CD1 .
TRF C1 NE1 O1 .
TRF HC1 C1 . .
TRF O1 C1 . .
TRF CD1 NE1 HD1 .
TRF HD1 CD1 . .
TRF CE3 CD2 CZ3 .
TRF HE3 CE3 . .
TRF CZ3 CE3 CH2 .
TRF HZ3 CZ3 . .
TRF CH2 CZ3 CZ2 .
TRF HH2 CH2 . .
TRF CZ2 CH2 HZ2 .
TRF HZ2 CZ2 . .
TRF C CA . END
TRF O C . .
TRF OXT C . .
TRF CG CD1 . ADD
TRF CE2 CZ2 . 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
TRF CA N single 1.450 0.020
TRF CB CA single 1.524 0.020
TRF C CA single 1.500 0.020
TRF HA CA single 1.099 0.020
TRF CG CB single 1.510 0.020
TRF HB2 CB single 1.092 0.020
TRF HB3 CB single 1.092 0.020
TRF CG CD1 double 1.387 0.020
TRF CD2 CG single 1.490 0.020
TRF CD1 NE1 single 1.337 0.020
TRF HD1 CD1 single 1.083 0.020
TRF NE1 CE2 single 1.337 0.020
TRF C1 NE1 single 1.365 0.020
TRF CE2 CZ2 double 1.390 0.020
TRF CE2 CD2 single 1.490 0.020
TRF CZ2 CH2 single 1.390 0.020
TRF HZ2 CZ2 single 1.083 0.020
TRF CH2 CZ3 double 1.390 0.020
TRF HH2 CH2 single 1.083 0.020
TRF CZ3 CE3 single 1.390 0.020
TRF HZ3 CZ3 single 1.083 0.020
TRF CE3 CD2 double 1.390 0.020
TRF HE3 CE3 single 1.083 0.020
TRF O C deloc 1.250 0.020
TRF OXT C deloc 1.250 0.020
TRF O1 C1 double 1.220 0.020
TRF HC1 C1 single 1.077 0.020
TRF HN1 N single 1.010 0.020
TRF 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
TRF HN1 N HN2 120.000 3.000
TRF HN1 N CA 120.000 3.000
TRF HN2 N CA 120.000 3.000
TRF N CA HA 109.470 3.000
TRF N CA CB 109.470 3.000
TRF N CA C 109.470 3.000
TRF HA CA CB 108.340 3.000
TRF HA CA C 108.810 3.000
TRF CB CA C 109.470 3.000
TRF CA CB HB2 109.470 3.000
TRF CA CB HB3 109.470 3.000
TRF CA CB CG 109.470 3.000
TRF HB2 CB HB3 107.900 3.000
TRF HB2 CB CG 109.470 3.000
TRF HB3 CB CG 109.470 3.000
TRF CB CG CD2 126.000 3.000
TRF CB CG CD1 126.000 3.000
TRF CD2 CG CD1 108.000 3.000
TRF CG CD2 CE2 108.000 3.000
TRF CG CD2 CE3 126.000 3.000
TRF CE2 CD2 CE3 120.000 3.000
TRF CD2 CE2 NE1 108.000 3.000
TRF CD2 CE2 CZ2 120.000 3.000
TRF NE1 CE2 CZ2 132.000 3.000
TRF CE2 NE1 C1 108.000 3.000
TRF CE2 NE1 CD1 108.000 3.000
TRF C1 NE1 CD1 108.000 3.000
TRF NE1 C1 HC1 120.000 3.000
TRF NE1 C1 O1 120.000 3.000
TRF HC1 C1 O1 123.000 3.000
TRF NE1 CD1 HD1 126.000 3.000
TRF NE1 CD1 CG 108.000 3.000
TRF HD1 CD1 CG 126.000 3.000
TRF CD2 CE3 HE3 120.000 3.000
TRF CD2 CE3 CZ3 120.000 3.000
TRF HE3 CE3 CZ3 120.000 3.000
TRF CE3 CZ3 HZ3 120.000 3.000
TRF CE3 CZ3 CH2 120.000 3.000
TRF HZ3 CZ3 CH2 120.000 3.000
TRF CZ3 CH2 HH2 120.000 3.000
TRF CZ3 CH2 CZ2 120.000 3.000
TRF HH2 CH2 CZ2 120.000 3.000
TRF CH2 CZ2 HZ2 120.000 3.000
TRF CH2 CZ2 CE2 120.000 3.000
TRF HZ2 CZ2 CE2 120.000 3.000
TRF CA C O 118.500 3.000
TRF CA C OXT 118.500 3.000
TRF 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
TRF var_1 HN2 N CA C 175.000 20.000 1
TRF var_2 N CA CB CG -60.023 20.000 3
TRF var_3 CA CB CG CD2 -90.212 20.000 2
TRF CONST_1 CB CG CD1 NE1 180.000 0.000 0
TRF CONST_2 CB CG CD2 CE3 0.000 0.000 0
TRF CONST_3 CG CD2 CE2 NE1 0.000 0.000 0
TRF CONST_4 CD2 CE2 CZ2 CH2 0.000 0.000 0
TRF CONST_5 CD2 CE2 NE1 CD1 0.000 0.000 0
TRF var_4 CE2 NE1 C1 O1 179.957 20.000 1
TRF CONST_6 CE2 NE1 CD1 CG 0.000 0.000 0
TRF CONST_7 CG CD2 CE3 CZ3 180.000 0.000 0
TRF CONST_8 CD2 CE3 CZ3 CH2 0.000 0.000 0
TRF CONST_9 CE3 CZ3 CH2 CZ2 0.000 0.000 0
TRF CONST_10 CZ3 CH2 CZ2 CE2 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
TRF 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
TRF plan-1 N 0.020
TRF plan-1 CA 0.020
TRF plan-1 HN1 0.020
TRF plan-1 HN2 0.020
TRF plan-2 CG 0.020
TRF plan-2 CB 0.020
TRF plan-2 CD1 0.020
TRF plan-2 CD2 0.020
TRF plan-2 NE1 0.020
TRF plan-2 HD1 0.020
TRF plan-2 CE2 0.020
TRF plan-2 C1 0.020
TRF plan-2 CZ2 0.020
TRF plan-2 CH2 0.020
TRF plan-2 CZ3 0.020
TRF plan-2 CE3 0.020
TRF plan-2 HZ2 0.020
TRF plan-2 HH2 0.020
TRF plan-2 HZ3 0.020
TRF plan-2 HE3 0.020
TRF plan-2 HC1 0.020
TRF plan-3 C 0.020
TRF plan-3 CA 0.020
TRF plan-3 O 0.020
TRF plan-3 OXT 0.020
TRF plan-4 C1 0.020
TRF plan-4 NE1 0.020
TRF plan-4 O1 0.020
TRF plan-4 HC1 0.020
# ------------------------------------------------------
|
