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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
CNT CNT 'N-METHYL-META-CHLORO-TYROSINE ' non-polymer 26 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CNT
#
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
CNT OXT O OC -0.500 0.000 0.000 0.000
CNT C C C 0.000 -1.217 0.157 0.243
CNT O O OC -0.500 -1.633 0.513 1.368
CNT CA C CH1 0.000 -2.144 -0.127 -0.932
CNT HA H H 0.000 -1.645 -0.846 -1.596
CNT N N NH1 0.000 -3.383 -0.712 -0.485
CNT H H H 0.000 -4.292 -0.297 -0.630
CNT CM C CH3 0.000 -3.158 -1.982 0.205
CNT HMC3 H H 0.000 -2.336 -1.886 0.868
CNT HMC2 H H 0.000 -4.024 -2.245 0.757
CNT HMC1 H H 0.000 -2.950 -2.741 -0.505
CNT CB C CH2 0.000 -2.395 1.162 -1.725
CNT HBC1 H H 0.000 -2.559 1.967 -1.005
CNT HBC2 H H 0.000 -3.300 1.015 -2.318
CNT CG C CR6 0.000 -1.248 1.525 -2.636
CNT CE1 C CR16 0.000 -1.237 1.045 -3.936
CNT HE1 H H 0.000 -2.041 0.414 -4.293
CNT CD1 C CR16 0.000 -0.177 1.382 -4.779
CNT HD1 H H 0.000 -0.157 1.013 -5.797
CNT CZ C CR6 0.000 0.855 2.195 -4.313
CNT OH O OH1 0.000 1.877 2.508 -5.159
CNT HH H H 0.000 2.405 3.222 -4.776
CNT CE2 C CR6 0.000 0.829 2.671 -3.001
CNT CL CL CL 0.000 2.094 3.675 -2.397
CNT CD2 C CR16 0.000 -0.230 2.335 -2.158
CNT HD2 H H 0.000 -0.256 2.702 -1.139
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
CNT OXT n/a C START
CNT C OXT CA .
CNT O C . .
CNT CA C CB .
CNT HA CA . .
CNT N CA CM .
CNT H N . .
CNT CM N HMC1 .
CNT HMC3 CM . .
CNT HMC2 CM . .
CNT HMC1 CM . .
CNT CB CA CG .
CNT HBC1 CB . .
CNT HBC2 CB . .
CNT CG CB CE1 .
CNT CE1 CG CD1 .
CNT HE1 CE1 . .
CNT CD1 CE1 CZ .
CNT HD1 CD1 . .
CNT CZ CD1 CE2 .
CNT OH CZ HH .
CNT HH OH . .
CNT CE2 CZ CD2 .
CNT CL CE2 . .
CNT CD2 CE2 HD2 .
CNT HD2 CD2 . END
CNT CG CD2 . 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
CNT CM N single 1.450 0.020
CNT N CA single 1.450 0.020
CNT H N single 1.010 0.020
CNT HMC1 CM single 1.059 0.020
CNT HMC2 CM single 1.059 0.020
CNT HMC3 CM single 1.059 0.020
CNT CB CA single 1.524 0.020
CNT CA C single 1.500 0.020
CNT HA CA single 1.099 0.020
CNT CG CB single 1.511 0.020
CNT HBC1 CB single 1.092 0.020
CNT HBC2 CB single 1.092 0.020
CNT CG CD2 double 1.390 0.020
CNT CE1 CG single 1.390 0.020
CNT CD2 CE2 single 1.390 0.020
CNT HD2 CD2 single 1.083 0.020
CNT CL CE2 single 1.795 0.020
CNT CE2 CZ double 1.487 0.020
CNT OH CZ single 1.362 0.020
CNT CZ CD1 single 1.390 0.020
CNT HH OH single 0.967 0.020
CNT CD1 CE1 double 1.390 0.020
CNT HD1 CD1 single 1.083 0.020
CNT HE1 CE1 single 1.083 0.020
CNT O C deloc 1.250 0.020
CNT C OXT deloc 1.250 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
CNT OXT C O 123.000 3.000
CNT OXT C CA 118.500 3.000
CNT O C CA 118.500 3.000
CNT C CA HA 108.810 3.000
CNT C CA N 111.600 3.000
CNT C CA CB 109.470 3.000
CNT HA CA N 108.550 3.000
CNT HA CA CB 108.340 3.000
CNT N CA CB 110.000 3.000
CNT CA N H 118.500 3.000
CNT CA N CM 120.000 3.000
CNT H N CM 118.500 3.000
CNT N CM HMC3 109.470 3.000
CNT N CM HMC2 109.470 3.000
CNT N CM HMC1 109.470 3.000
CNT HMC3 CM HMC2 109.470 3.000
CNT HMC3 CM HMC1 109.470 3.000
CNT HMC2 CM HMC1 109.470 3.000
CNT CA CB HBC1 109.470 3.000
CNT CA CB HBC2 109.470 3.000
CNT CA CB CG 109.470 3.000
CNT HBC1 CB HBC2 107.900 3.000
CNT HBC1 CB CG 109.470 3.000
CNT HBC2 CB CG 109.470 3.000
CNT CB CG CE1 120.000 3.000
CNT CB CG CD2 120.000 3.000
CNT CE1 CG CD2 120.000 3.000
CNT CG CE1 HE1 120.000 3.000
CNT CG CE1 CD1 120.000 3.000
CNT HE1 CE1 CD1 120.000 3.000
CNT CE1 CD1 HD1 120.000 3.000
CNT CE1 CD1 CZ 120.000 3.000
CNT HD1 CD1 CZ 120.000 3.000
CNT CD1 CZ OH 120.000 3.000
CNT CD1 CZ CE2 120.000 3.000
CNT OH CZ CE2 120.000 3.000
CNT CZ OH HH 109.470 3.000
CNT CZ CE2 CL 120.000 3.000
CNT CZ CE2 CD2 120.000 3.000
CNT CL CE2 CD2 120.000 3.000
CNT CE2 CD2 HD2 120.000 3.000
CNT CE2 CD2 CG 120.000 3.000
CNT HD2 CD2 CG 120.000 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
CNT var_1 OXT C CA CB -91.436 20.000 3
CNT var_2 C CA N CM -60.482 20.000 3
CNT var_3 CA N CM HMC1 -76.217 20.000 1
CNT var_4 C CA CB CG 78.330 20.000 3
CNT var_5 CA CB CG CE1 90.121 20.000 2
CNT CONST_1 CB CG CD2 CE2 180.000 0.000 0
CNT CONST_2 CB CG CE1 CD1 180.000 0.000 0
CNT CONST_3 CG CE1 CD1 CZ 0.000 0.000 0
CNT CONST_4 CE1 CD1 CZ CE2 0.000 0.000 0
CNT var_6 CD1 CZ OH HH 167.436 20.000 1
CNT CONST_5 CD1 CZ CE2 CD2 0.000 0.000 0
CNT CONST_6 CZ CE2 CD2 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
CNT 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
CNT plan-1 N 0.020
CNT plan-1 CM 0.020
CNT plan-1 CA 0.020
CNT plan-1 H 0.020
CNT plan-2 CG 0.020
CNT plan-2 CB 0.020
CNT plan-2 CD2 0.020
CNT plan-2 CE1 0.020
CNT plan-2 CE2 0.020
CNT plan-2 CZ 0.020
CNT plan-2 CD1 0.020
CNT plan-2 HD2 0.020
CNT plan-2 CL 0.020
CNT plan-2 OH 0.020
CNT plan-2 HD1 0.020
CNT plan-2 HE1 0.020
CNT plan-3 C 0.020
CNT plan-3 CA 0.020
CNT plan-3 O 0.020
CNT plan-3 OXT 0.020
# ------------------------------------------------------
|
