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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
TRX TRX '6-HYDROXYTRYPTOPHAN ' peptide 27 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TRX
#
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
TRX N N NH2 0.000 0.000 0.000 0.000
TRX HN1 H H 0.000 -0.096 0.988 0.177
TRX HN2 H H 0.000 0.847 -0.483 0.258
TRX CA C CH1 0.000 -1.078 -0.726 -0.625
TRX HA H H 0.000 -0.736 -1.050 -1.618
TRX CB C CH2 0.000 -1.431 -1.990 0.193
TRX HB2 H H 0.000 -2.075 -1.670 1.016
TRX HB3 H H 0.000 -0.496 -2.383 0.596
TRX CG C CR5 0.000 -2.114 -3.042 -0.588
TRX CD2 C CR56 0.000 -1.492 -4.102 -1.305
TRX CE3 C CR16 0.000 -0.155 -4.495 -1.512
TRX HE3 H H 0.000 0.656 -3.932 -1.069
TRX CZ3 C CR16 0.000 0.111 -5.624 -2.296
TRX HZ3 H H 0.000 1.136 -5.932 -2.460
TRX CH2 C CR6 0.000 -0.928 -6.355 -2.869
TRX OH2 O OH1 0.000 -0.640 -7.449 -3.630
TRX HH2 H H 0.000 -0.532 -8.221 -3.058
TRX CZ2 C CR16 0.000 -2.262 -5.983 -2.678
TRX HZ2 H H 0.000 -3.072 -6.549 -3.122
TRX CE2 C CR56 0.000 -2.513 -4.854 -1.892
TRX NE1 N NR15 0.000 -3.706 -4.263 -1.538
TRX HNE1 H H 0.000 -4.646 -4.601 -1.827
TRX CD1 C CR15 0.000 -3.475 -3.167 -0.750
TRX HD1 H H 0.000 -4.229 -2.515 -0.328
TRX C C C 0.000 -2.299 0.162 -0.816
TRX O O OC -0.500 -2.621 1.059 -0.006
TRX OXT O OC -0.500 -2.957 -0.067 -1.855
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
TRX N n/a CA START
TRX HN1 N . .
TRX HN2 N . .
TRX CA N C .
TRX HA CA . .
TRX CB CA CG .
TRX HB2 CB . .
TRX HB3 CB . .
TRX CG CB CD2 .
TRX CD2 CG CE3 .
TRX CE3 CD2 CZ3 .
TRX HE3 CE3 . .
TRX CZ3 CE3 CH2 .
TRX HZ3 CZ3 . .
TRX CH2 CZ3 CZ2 .
TRX OH2 CH2 HH2 .
TRX HH2 OH2 . .
TRX CZ2 CH2 CE2 .
TRX HZ2 CZ2 . .
TRX CE2 CZ2 NE1 .
TRX NE1 CE2 CD1 .
TRX HNE1 NE1 . .
TRX CD1 NE1 HD1 .
TRX HD1 CD1 . .
TRX C CA . END
TRX O C . .
TRX OXT C . .
TRX CG CD1 . ADD
TRX CD2 CE2 . 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
TRX CA N single 1.450 0.020
TRX C CA single 1.500 0.020
TRX CB CA single 1.524 0.020
TRX HA CA single 1.099 0.020
TRX O C deloc 1.250 0.020
TRX OXT C deloc 1.250 0.020
TRX CG CB single 1.510 0.020
TRX HB2 CB single 1.092 0.020
TRX HB3 CB single 1.092 0.020
TRX CG CD1 double 1.387 0.020
TRX CD2 CG single 1.490 0.020
TRX CD1 NE1 single 1.350 0.020
TRX HD1 CD1 single 1.083 0.020
TRX CD2 CE2 double 1.490 0.020
TRX CE3 CD2 single 1.390 0.020
TRX NE1 CE2 single 1.340 0.020
TRX CE2 CZ2 single 1.390 0.020
TRX CZ3 CE3 double 1.390 0.020
TRX HE3 CE3 single 1.083 0.020
TRX CZ2 CH2 double 1.390 0.020
TRX HZ2 CZ2 single 1.083 0.020
TRX CH2 CZ3 single 1.390 0.020
TRX HZ3 CZ3 single 1.083 0.020
TRX OH2 CH2 single 1.362 0.020
TRX HH2 OH2 single 0.967 0.020
TRX HN1 N single 1.010 0.020
TRX HN2 N single 1.010 0.020
TRX HNE1 NE1 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
TRX HN1 N HN2 120.000 3.000
TRX HN1 N CA 120.000 3.000
TRX HN2 N CA 120.000 3.000
TRX N CA HA 109.470 3.000
TRX N CA CB 109.470 3.000
TRX N CA C 109.470 3.000
TRX HA CA CB 108.340 3.000
TRX HA CA C 108.810 3.000
TRX CB CA C 109.470 3.000
TRX CA CB HB2 109.470 3.000
TRX CA CB HB3 109.470 3.000
TRX CA CB CG 109.470 3.000
TRX HB2 CB HB3 107.900 3.000
TRX HB2 CB CG 109.470 3.000
TRX HB3 CB CG 109.470 3.000
TRX CB CG CD2 126.000 3.000
TRX CB CG CD1 126.000 3.000
TRX CD2 CG CD1 108.000 3.000
TRX CG CD2 CE3 126.000 3.000
TRX CG CD2 CE2 108.000 3.000
TRX CE3 CD2 CE2 120.000 3.000
TRX CD2 CE3 HE3 120.000 3.000
TRX CD2 CE3 CZ3 120.000 3.000
TRX HE3 CE3 CZ3 120.000 3.000
TRX CE3 CZ3 HZ3 120.000 3.000
TRX CE3 CZ3 CH2 120.000 3.000
TRX HZ3 CZ3 CH2 120.000 3.000
TRX CZ3 CH2 OH2 120.000 3.000
TRX CZ3 CH2 CZ2 120.000 3.000
TRX OH2 CH2 CZ2 120.000 3.000
TRX CH2 OH2 HH2 109.470 3.000
TRX CH2 CZ2 HZ2 120.000 3.000
TRX CH2 CZ2 CE2 120.000 3.000
TRX HZ2 CZ2 CE2 120.000 3.000
TRX CZ2 CE2 NE1 132.000 3.000
TRX CZ2 CE2 CD2 120.000 3.000
TRX NE1 CE2 CD2 108.000 3.000
TRX CE2 NE1 HNE1 126.000 3.000
TRX CE2 NE1 CD1 108.000 3.000
TRX HNE1 NE1 CD1 126.000 3.000
TRX NE1 CD1 HD1 126.000 3.000
TRX NE1 CD1 CG 108.000 3.000
TRX HD1 CD1 CG 126.000 3.000
TRX CA C O 118.500 3.000
TRX CA C OXT 118.500 3.000
TRX 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
TRX var_1 HN2 N CA C 175.000 20.000 1
TRX var_2 N CA CB CG -157.419 20.000 3
TRX var_3 CA CB CG CD2 89.985 20.000 2
TRX CONST_1 CB CG CD1 NE1 180.000 0.000 0
TRX CONST_2 CB CG CD2 CE3 0.000 0.000 0
TRX CONST_3 CG CD2 CE2 CZ2 180.000 0.000 0
TRX CONST_4 CG CD2 CE3 CZ3 180.000 0.000 0
TRX CONST_5 CD2 CE3 CZ3 CH2 0.000 0.000 0
TRX CONST_6 CE3 CZ3 CH2 CZ2 0.000 0.000 0
TRX var_4 CZ3 CH2 OH2 HH2 84.949 20.000 1
TRX CONST_7 CZ3 CH2 CZ2 CE2 0.000 0.000 0
TRX CONST_8 CH2 CZ2 CE2 NE1 180.000 0.000 0
TRX CONST_9 CZ2 CE2 NE1 CD1 180.000 0.000 0
TRX CONST_10 CE2 NE1 CD1 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
TRX chir_01 CA N C CB 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
TRX plan-1 N 0.020
TRX plan-1 CA 0.020
TRX plan-1 HN1 0.020
TRX plan-1 HN2 0.020
TRX plan-2 C 0.020
TRX plan-2 CA 0.020
TRX plan-2 O 0.020
TRX plan-2 OXT 0.020
TRX plan-3 CG 0.020
TRX plan-3 CB 0.020
TRX plan-3 CD1 0.020
TRX plan-3 CD2 0.020
TRX plan-3 NE1 0.020
TRX plan-3 HD1 0.020
TRX plan-3 CE2 0.020
TRX plan-3 CE3 0.020
TRX plan-3 CZ2 0.020
TRX plan-3 CZ3 0.020
TRX plan-3 CH2 0.020
TRX plan-3 HNE1 0.020
TRX plan-3 HE3 0.020
TRX plan-3 HZ2 0.020
TRX plan-3 HZ3 0.020
TRX plan-3 OH2 0.020
# ------------------------------------------------------
|
