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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
2TL 2TL 'D-allothreonine ' peptide 16 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2TL
#
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
2TL N N NH2 0.000 0.000 0.000 0.000
2TL HN1 H H 0.000 -0.028 0.985 -0.236
2TL HN2 H H 0.000 0.896 -0.461 0.103
2TL CA C CH1 0.000 -1.247 -0.752 0.190
2TL HA H H 0.000 -1.238 -1.233 1.178
2TL CB C CH1 0.000 -1.369 -1.821 -0.897
2TL HB H H 0.000 -1.379 -1.340 -1.885
2TL CG2 C CH3 0.000 -0.178 -2.777 -0.807
2TL HG23 H H 0.000 -0.260 -3.518 -1.560
2TL HG22 H H 0.000 0.722 -2.236 -0.944
2TL HG21 H H 0.000 -0.168 -3.242 0.145
2TL OG1 O OH1 0.000 -2.582 -2.553 -0.712
2TL HG1 H H 0.000 -2.573 -2.975 0.157
2TL C C C 0.000 -2.420 0.190 0.101
2TL O O OC -0.500 -2.290 1.299 -0.462
2TL OXT O OC -0.500 -3.524 -0.137 0.590
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
2TL N n/a CA START
2TL HN1 N . .
2TL HN2 N . .
2TL CA N C .
2TL HA CA . .
2TL CB CA OG1 .
2TL HB CB . .
2TL CG2 CB HG21 .
2TL HG23 CG2 . .
2TL HG22 CG2 . .
2TL HG21 CG2 . .
2TL OG1 CB HG1 .
2TL HG1 OG1 . .
2TL C CA . END
2TL O C . .
2TL 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
2TL CA N single 1.450 0.020
2TL CB CA single 1.524 0.020
2TL C CA single 1.500 0.020
2TL OG1 CB single 1.432 0.020
2TL CG2 CB single 1.524 0.020
2TL O C deloc 1.250 0.020
2TL OXT C deloc 1.250 0.020
2TL HA CA single 1.099 0.020
2TL HB CB single 1.099 0.020
2TL HG1 OG1 single 0.967 0.020
2TL HG21 CG2 single 1.059 0.020
2TL HG22 CG2 single 1.059 0.020
2TL HG23 CG2 single 1.059 0.020
2TL HN1 N single 1.010 0.020
2TL 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
2TL HN1 N HN2 120.000 3.000
2TL HN1 N CA 120.000 3.000
2TL HN2 N CA 120.000 3.000
2TL N CA HA 109.470 3.000
2TL N CA CB 109.470 3.000
2TL N CA C 109.470 3.000
2TL HA CA CB 108.340 3.000
2TL HA CA C 108.810 3.000
2TL CB CA C 109.470 3.000
2TL CA CB HB 108.340 3.000
2TL CA CB CG2 111.000 3.000
2TL CA CB OG1 109.470 3.000
2TL HB CB CG2 108.340 3.000
2TL HB CB OG1 109.470 3.000
2TL CG2 CB OG1 109.470 3.000
2TL CB CG2 HG23 109.470 3.000
2TL CB CG2 HG22 109.470 3.000
2TL CB CG2 HG21 109.470 3.000
2TL HG23 CG2 HG22 109.470 3.000
2TL HG23 CG2 HG21 109.470 3.000
2TL HG22 CG2 HG21 109.470 3.000
2TL CB OG1 HG1 109.470 3.000
2TL CA C O 118.500 3.000
2TL CA C OXT 118.500 3.000
2TL 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
2TL var_1 HN2 N CA C 175.000 20.000 1
2TL var_2 N CA CB OG1 179.996 20.000 3
2TL var_3 CA CB CG2 HG21 60.030 20.000 3
2TL var_4 CA CB OG1 HG1 -59.947 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
2TL chir_01 CA N CB C positiv
2TL chir_02 CB CA OG1 CG2 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
2TL plan-1 N 0.020
2TL plan-1 CA 0.020
2TL plan-1 HN1 0.020
2TL plan-1 HN2 0.020
2TL plan-2 C 0.020
2TL plan-2 CA 0.020
2TL plan-2 O 0.020
2TL plan-2 OXT 0.020
# ------------------------------------------------------
|
