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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
2TY 2TY '2-HYDROXY-5-{[(1E)-2-PHENYLETHYLIDEN' peptide 40 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2TY
#
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
2TY N N NH2 0.000 0.000 0.000 0.000
2TY HN1 H H 0.000 0.197 -0.949 0.279
2TY HN2 H H 0.000 -0.850 0.218 -0.496
2TY CA C CH1 0.000 0.938 1.049 0.311
2TY HA H H 0.000 1.357 1.424 -0.633
2TY CB C CH2 0.000 0.246 2.216 1.025
2TY HB2 H H 0.000 0.142 1.946 2.078
2TY HB3 H H 0.000 -0.745 2.335 0.581
2TY CG C CR6 0.000 1.009 3.514 0.910
2TY CD2 C CR16 0.000 1.952 3.821 1.880
2TY HD2 H H 0.000 2.131 3.139 2.702
2TY CE2 C CR6 0.000 2.665 5.015 1.788
2TY CZ C CR6 0.000 2.429 5.889 0.727
2TY OH O OH1 0.000 3.117 7.061 0.621
2TY HH H H 0.000 4.038 6.875 0.392
2TY CE1 C CR16 0.000 1.478 5.568 -0.243
2TY HE1 H H 0.000 1.294 6.247 -1.067
2TY CD1 C CR6 0.000 0.764 4.374 -0.150
2TY OX1 O OH1 0.000 -0.161 4.075 -1.105
2TY HX1 H H 0.000 0.051 3.221 -1.505
2TY NX1 N N 0.000 3.616 5.325 2.768
2TY C1 C C1 0.000 4.822 4.912 2.539
2TY H1 H H 0.000 5.032 4.354 1.642
2TY C2 C CH2 0.000 5.931 5.202 3.511
2TY H21 H H 0.000 5.532 5.812 4.323
2TY H22 H H 0.000 6.715 5.756 2.991
2TY "C1'" C CR6 0.000 6.503 3.929 4.071
2TY "C2'" C CR16 0.000 7.564 3.310 3.424
2TY "H2'" H H 0.000 7.978 3.741 2.520
2TY "C3'" C CR16 0.000 8.095 2.130 3.946
2TY "H3'" H H 0.000 8.923 1.642 3.447
2TY "C4'" C CR16 0.000 7.558 1.579 5.109
2TY "H4'" H H 0.000 7.969 0.663 5.513
2TY "C5'" C CR16 0.000 6.493 2.208 5.752
2TY "H5'" H H 0.000 6.078 1.781 6.656
2TY "C6'" C CR16 0.000 5.962 3.388 5.231
2TY "H6'" H H 0.000 5.135 3.879 5.728
2TY C C C 0.000 2.084 0.525 1.164
2TY O O OC -0.500 1.938 -0.371 2.025
2TY OXT O OC -0.500 3.195 1.053 0.934
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
2TY N n/a CA START
2TY HN1 N . .
2TY HN2 N . .
2TY CA N C .
2TY HA CA . .
2TY CB CA CG .
2TY HB2 CB . .
2TY HB3 CB . .
2TY CG CB CD2 .
2TY CD2 CG CE2 .
2TY HD2 CD2 . .
2TY CE2 CD2 NX1 .
2TY CZ CE2 CE1 .
2TY OH CZ HH .
2TY HH OH . .
2TY CE1 CZ CD1 .
2TY HE1 CE1 . .
2TY CD1 CE1 OX1 .
2TY OX1 CD1 HX1 .
2TY HX1 OX1 . .
2TY NX1 CE2 C1 .
2TY C1 NX1 C2 .
2TY H1 C1 . .
2TY C2 C1 "C1'" .
2TY H21 C2 . .
2TY H22 C2 . .
2TY "C1'" C2 "C2'" .
2TY "C2'" "C1'" "C3'" .
2TY "H2'" "C2'" . .
2TY "C3'" "C2'" "C4'" .
2TY "H3'" "C3'" . .
2TY "C4'" "C3'" "C5'" .
2TY "H4'" "C4'" . .
2TY "C5'" "C4'" "C6'" .
2TY "H5'" "C5'" . .
2TY "C6'" "C5'" "H6'" .
2TY "H6'" "C6'" . .
2TY C CA . END
2TY O C . .
2TY OXT C . .
2TY CG CD1 . ADD
2TY "C1'" "C6'" . 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
2TY CA N single 1.450 0.020
2TY CB CA single 1.524 0.020
2TY C CA single 1.500 0.020
2TY HA CA single 1.099 0.020
2TY CG CB single 1.511 0.020
2TY HB2 CB single 1.092 0.020
2TY HB3 CB single 1.092 0.020
2TY O C deloc 1.250 0.020
2TY OXT C deloc 1.250 0.020
2TY CG CD1 single 1.487 0.020
2TY CD2 CG double 1.390 0.020
2TY OX1 CD1 single 1.362 0.020
2TY CD1 CE1 double 1.390 0.020
2TY HX1 OX1 single 0.967 0.020
2TY CE1 CZ single 1.390 0.020
2TY HE1 CE1 single 1.083 0.020
2TY CE2 CD2 single 1.390 0.020
2TY HD2 CD2 single 1.083 0.020
2TY NX1 CE2 single 1.400 0.020
2TY CZ CE2 double 1.487 0.020
2TY C1 NX1 double 1.260 0.020
2TY OH CZ single 1.362 0.020
2TY HH OH single 0.967 0.020
2TY "C1'" "C6'" double 1.390 0.020
2TY "C2'" "C1'" single 1.390 0.020
2TY "C1'" C2 single 1.511 0.020
2TY "C6'" "C5'" single 1.390 0.020
2TY "H6'" "C6'" single 1.083 0.020
2TY "C5'" "C4'" double 1.390 0.020
2TY "H5'" "C5'" single 1.083 0.020
2TY "C4'" "C3'" single 1.390 0.020
2TY "H4'" "C4'" single 1.083 0.020
2TY "C3'" "C2'" double 1.390 0.020
2TY "H3'" "C3'" single 1.083 0.020
2TY "H2'" "C2'" single 1.083 0.020
2TY C2 C1 single 1.510 0.020
2TY H21 C2 single 1.092 0.020
2TY H22 C2 single 1.092 0.020
2TY H1 C1 single 1.077 0.020
2TY HN1 N single 1.010 0.020
2TY 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
2TY HN1 N HN2 120.000 3.000
2TY HN1 N CA 120.000 3.000
2TY HN2 N CA 120.000 3.000
2TY N CA HA 109.470 3.000
2TY N CA CB 109.470 3.000
2TY N CA C 109.470 3.000
2TY HA CA CB 108.340 3.000
2TY HA CA C 108.810 3.000
2TY CB CA C 109.470 3.000
2TY CA CB HB2 109.470 3.000
2TY CA CB HB3 109.470 3.000
2TY CA CB CG 109.470 3.000
2TY HB2 CB HB3 107.900 3.000
2TY HB2 CB CG 109.470 3.000
2TY HB3 CB CG 109.470 3.000
2TY CB CG CD2 120.000 3.000
2TY CB CG CD1 120.000 3.000
2TY CD2 CG CD1 120.000 3.000
2TY CG CD2 HD2 120.000 3.000
2TY CG CD2 CE2 120.000 3.000
2TY HD2 CD2 CE2 120.000 3.000
2TY CD2 CE2 CZ 120.000 3.000
2TY CD2 CE2 NX1 120.000 3.000
2TY CZ CE2 NX1 120.000 3.000
2TY CE2 CZ OH 120.000 3.000
2TY CE2 CZ CE1 120.000 3.000
2TY OH CZ CE1 120.000 3.000
2TY CZ OH HH 109.470 3.000
2TY CZ CE1 HE1 120.000 3.000
2TY CZ CE1 CD1 120.000 3.000
2TY HE1 CE1 CD1 120.000 3.000
2TY CE1 CD1 OX1 120.000 3.000
2TY CE1 CD1 CG 120.000 3.000
2TY OX1 CD1 CG 120.000 3.000
2TY CD1 OX1 HX1 109.470 3.000
2TY CE2 NX1 C1 120.000 3.000
2TY NX1 C1 H1 120.000 3.000
2TY NX1 C1 C2 120.000 3.000
2TY H1 C1 C2 120.000 3.000
2TY C1 C2 H21 109.470 3.000
2TY C1 C2 H22 109.470 3.000
2TY C1 C2 "C1'" 109.470 3.000
2TY H21 C2 H22 107.900 3.000
2TY H21 C2 "C1'" 109.470 3.000
2TY H22 C2 "C1'" 109.470 3.000
2TY C2 "C1'" "C2'" 120.000 3.000
2TY C2 "C1'" "C6'" 120.000 3.000
2TY "C2'" "C1'" "C6'" 120.000 3.000
2TY "C1'" "C2'" "H2'" 120.000 3.000
2TY "C1'" "C2'" "C3'" 120.000 3.000
2TY "H2'" "C2'" "C3'" 120.000 3.000
2TY "C2'" "C3'" "H3'" 120.000 3.000
2TY "C2'" "C3'" "C4'" 120.000 3.000
2TY "H3'" "C3'" "C4'" 120.000 3.000
2TY "C3'" "C4'" "H4'" 120.000 3.000
2TY "C3'" "C4'" "C5'" 120.000 3.000
2TY "H4'" "C4'" "C5'" 120.000 3.000
2TY "C4'" "C5'" "H5'" 120.000 3.000
2TY "C4'" "C5'" "C6'" 120.000 3.000
2TY "H5'" "C5'" "C6'" 120.000 3.000
2TY "C5'" "C6'" "H6'" 120.000 3.000
2TY "C5'" "C6'" "C1'" 120.000 3.000
2TY "H6'" "C6'" "C1'" 120.000 3.000
2TY CA C O 118.500 3.000
2TY CA C OXT 118.500 3.000
2TY 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
2TY var_1 HN2 N CA C 175.000 20.000 1
2TY var_2 N CA CB CG -158.209 20.000 3
2TY var_3 CA CB CG CD2 -89.995 20.000 2
2TY CONST_1 CB CG CD1 CE1 180.000 0.000 0
2TY CONST_2 CB CG CD2 CE2 180.000 0.000 0
2TY CONST_3 CG CD2 CE2 NX1 180.000 0.000 0
2TY CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
2TY var_4 CE2 CZ OH HH 70.355 20.000 1
2TY CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
2TY CONST_6 CZ CE1 CD1 OX1 180.000 0.000 0
2TY var_5 CE1 CD1 OX1 HX1 123.476 20.000 1
2TY var_6 CD2 CE2 NX1 C1 90.013 20.000 1
2TY CONST_7 CE2 NX1 C1 C2 179.162 0.000 0
2TY var_7 NX1 C1 C2 "C1'" 117.868 20.000 1
2TY var_8 C1 C2 "C1'" "C2'" 89.976 20.000 2
2TY CONST_8 C2 "C1'" "C6'" "C5'" 180.000 0.000 0
2TY CONST_9 C2 "C1'" "C2'" "C3'" 180.000 0.000 0
2TY CONST_10 "C1'" "C2'" "C3'" "C4'" 0.000 0.000 0
2TY CONST_11 "C2'" "C3'" "C4'" "C5'" 0.000 0.000 0
2TY CONST_12 "C3'" "C4'" "C5'" "C6'" 0.000 0.000 0
2TY CONST_13 "C4'" "C5'" "C6'" "C1'" 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
2TY 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
2TY plan-1 N 0.020
2TY plan-1 CA 0.020
2TY plan-1 HN1 0.020
2TY plan-1 HN2 0.020
2TY plan-2 C 0.020
2TY plan-2 CA 0.020
2TY plan-2 O 0.020
2TY plan-2 OXT 0.020
2TY plan-3 CG 0.020
2TY plan-3 CB 0.020
2TY plan-3 CD1 0.020
2TY plan-3 CD2 0.020
2TY plan-3 CE1 0.020
2TY plan-3 CE2 0.020
2TY plan-3 CZ 0.020
2TY plan-3 OX1 0.020
2TY plan-3 HE1 0.020
2TY plan-3 HD2 0.020
2TY plan-3 NX1 0.020
2TY plan-3 OH 0.020
2TY plan-4 NX1 0.020
2TY plan-4 CE2 0.020
2TY plan-4 C1 0.020
2TY plan-4 C2 0.020
2TY plan-4 H1 0.020
2TY plan-5 "C1'" 0.020
2TY plan-5 "C6'" 0.020
2TY plan-5 "C2'" 0.020
2TY plan-5 C2 0.020
2TY plan-5 "C5'" 0.020
2TY plan-5 "C4'" 0.020
2TY plan-5 "C3'" 0.020
2TY plan-5 "H6'" 0.020
2TY plan-5 "H5'" 0.020
2TY plan-5 "H4'" 0.020
2TY plan-5 "H3'" 0.020
2TY plan-5 "H2'" 0.020
# ------------------------------------------------------
|
