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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
MTY MTY 'META-TYROSINE ' peptide 23 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MTY
#
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
MTY N N NH2 0.000 0.000 0.000 0.000
MTY HN1 H H 0.000 0.929 -0.135 0.381
MTY HN2 H H 0.000 -0.104 0.307 -0.960
MTY CA C CH1 0.000 -1.185 -0.246 0.832
MTY HA H H 0.000 -1.725 0.698 0.988
MTY CB C CH2 0.000 -2.102 -1.247 0.128
MTY HB2 H H 0.000 -2.982 -1.430 0.748
MTY HB3 H H 0.000 -1.565 -2.186 -0.025
MTY CG C CR6 0.000 -2.530 -0.688 -1.202
MTY CD2 C CR16 0.000 -3.680 0.070 -1.295
MTY HD2 H H 0.000 -4.277 0.260 -0.412
MTY CE2 C CR6 0.000 -4.071 0.588 -2.521
MTY OH O OH1 0.000 -5.200 1.339 -2.614
MTY HH H H 0.000 -5.956 0.764 -2.795
MTY CZ C CR16 0.000 -3.311 0.335 -3.653
MTY HZ H H 0.000 -3.616 0.736 -4.611
MTY CE1 C CR16 0.000 -2.164 -0.428 -3.556
MTY HE1 H H 0.000 -1.570 -0.626 -4.440
MTY CD1 C CR16 0.000 -1.774 -0.940 -2.333
MTY HD1 H H 0.000 -0.874 -1.539 -2.259
MTY C C C 0.000 -0.756 -0.805 2.163
MTY O O OC -0.500 0.283 -1.496 2.247
MTY OXT O OC -0.500 -1.440 -0.578 3.186
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
MTY N n/a CA START
MTY HN1 N . .
MTY HN2 N . .
MTY CA N C .
MTY HA CA . .
MTY CB CA CG .
MTY HB2 CB . .
MTY HB3 CB . .
MTY CG CB CD2 .
MTY CD2 CG CE2 .
MTY HD2 CD2 . .
MTY CE2 CD2 CZ .
MTY OH CE2 HH .
MTY HH OH . .
MTY CZ CE2 CE1 .
MTY HZ CZ . .
MTY CE1 CZ CD1 .
MTY HE1 CE1 . .
MTY CD1 CE1 HD1 .
MTY HD1 CD1 . .
MTY C CA . END
MTY O C . .
MTY OXT C . .
MTY CG CD1 . 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
MTY CA N single 1.450 0.020
MTY CB CA single 1.524 0.020
MTY C CA single 1.500 0.020
MTY HA CA single 1.099 0.020
MTY CG CB single 1.511 0.020
MTY HB2 CB single 1.092 0.020
MTY HB3 CB single 1.092 0.020
MTY CG CD1 double 1.390 0.020
MTY CD2 CG single 1.390 0.020
MTY CD1 CE1 single 1.390 0.020
MTY HD1 CD1 single 1.083 0.020
MTY CE1 CZ double 1.390 0.020
MTY HE1 CE1 single 1.083 0.020
MTY CE2 CD2 double 1.390 0.020
MTY HD2 CD2 single 1.083 0.020
MTY CZ CE2 single 1.390 0.020
MTY OH CE2 single 1.362 0.020
MTY HZ CZ single 1.083 0.020
MTY HH OH single 0.967 0.020
MTY O C deloc 1.250 0.020
MTY OXT C deloc 1.250 0.020
MTY HN1 N single 1.010 0.020
MTY 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
MTY HN1 N HN2 120.000 3.000
MTY HN1 N CA 120.000 3.000
MTY HN2 N CA 120.000 3.000
MTY N CA HA 109.470 3.000
MTY N CA CB 109.470 3.000
MTY N CA C 109.470 3.000
MTY HA CA CB 108.340 3.000
MTY HA CA C 108.810 3.000
MTY CB CA C 109.470 3.000
MTY CA CB HB2 109.470 3.000
MTY CA CB HB3 109.470 3.000
MTY CA CB CG 109.470 3.000
MTY HB2 CB HB3 107.900 3.000
MTY HB2 CB CG 109.470 3.000
MTY HB3 CB CG 109.470 3.000
MTY CB CG CD2 120.000 3.000
MTY CB CG CD1 120.000 3.000
MTY CD2 CG CD1 120.000 3.000
MTY CG CD2 HD2 120.000 3.000
MTY CG CD2 CE2 120.000 3.000
MTY HD2 CD2 CE2 120.000 3.000
MTY CD2 CE2 OH 120.000 3.000
MTY CD2 CE2 CZ 120.000 3.000
MTY OH CE2 CZ 120.000 3.000
MTY CE2 OH HH 109.470 3.000
MTY CE2 CZ HZ 120.000 3.000
MTY CE2 CZ CE1 120.000 3.000
MTY HZ CZ CE1 120.000 3.000
MTY CZ CE1 HE1 120.000 3.000
MTY CZ CE1 CD1 120.000 3.000
MTY HE1 CE1 CD1 120.000 3.000
MTY CE1 CD1 HD1 120.000 3.000
MTY CE1 CD1 CG 120.000 3.000
MTY HD1 CD1 CG 120.000 3.000
MTY CA C O 118.500 3.000
MTY CA C OXT 118.500 3.000
MTY 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
MTY var_1 HN2 N CA C 175.000 20.000 1
MTY var_2 N CA CB CG -59.973 20.000 3
MTY var_3 CA CB CG CD2 -90.272 20.000 2
MTY CONST_1 CB CG CD1 CE1 180.000 0.000 0
MTY CONST_2 CB CG CD2 CE2 180.000 0.000 0
MTY CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
MTY var_4 CD2 CE2 OH HH -89.734 20.000 1
MTY CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
MTY CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
MTY CONST_6 CZ CE1 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
MTY 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
MTY plan-1 N 0.020
MTY plan-1 CA 0.020
MTY plan-1 HN1 0.020
MTY plan-1 HN2 0.020
MTY plan-2 CG 0.020
MTY plan-2 CB 0.020
MTY plan-2 CD1 0.020
MTY plan-2 CD2 0.020
MTY plan-2 CE1 0.020
MTY plan-2 CE2 0.020
MTY plan-2 CZ 0.020
MTY plan-2 HD1 0.020
MTY plan-2 HE1 0.020
MTY plan-2 HD2 0.020
MTY plan-2 OH 0.020
MTY plan-2 HZ 0.020
MTY plan-3 C 0.020
MTY plan-3 CA 0.020
MTY plan-3 O 0.020
MTY plan-3 OXT 0.020
# ------------------------------------------------------
|
