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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
TYN TYN 'AMINOBENZOFURAZAN-O-TYROSINE ' peptide 38 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TYN
#
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
TYN N N NH2 0.000 0.000 0.000 0.000
TYN HN1 H H 0.000 0.777 0.416 0.499
TYN HN2 H H 0.000 -0.866 0.518 -0.093
TYN CA C CH1 0.000 0.127 -1.342 -0.584
TYN HA H H 0.000 -0.565 -2.029 -0.076
TYN CB C CH2 0.000 -0.214 -1.284 -2.072
TYN HB2 H H 0.000 -0.118 -2.282 -2.506
TYN HB3 H H 0.000 0.475 -0.603 -2.576
TYN CG C CR6 0.000 -1.627 -0.793 -2.246
TYN CD2 C CR16 0.000 -2.673 -1.697 -2.284
TYN HD2 H H 0.000 -2.474 -2.757 -2.193
TYN CE2 C CR16 0.000 -3.970 -1.248 -2.438
TYN HE2 H H 0.000 -4.790 -1.956 -2.458
TYN CZ C CR6 0.000 -4.222 0.109 -2.566
TYN CE1 C CR16 0.000 -3.171 1.014 -2.533
TYN HE1 H H 0.000 -3.366 2.074 -2.633
TYN CD1 C CR16 0.000 -1.876 0.561 -2.374
TYN HD1 H H 0.000 -1.055 1.267 -2.348
TYN OC O O2 0.000 -5.497 0.553 -2.723
TYN C5 C CR6 0.000 -6.027 0.676 -1.476
TYN C6 C CR56 0.000 -7.370 1.010 -1.321
TYN C1 C CR56 0.000 -7.910 1.130 -0.046
TYN N1 N NR15 0.000 -9.275 1.466 -0.153
TYN HN10 H H 0.000 -10.003 1.389 0.586
TYN N2 N NR15 0.000 -8.379 1.256 -2.273
TYN HN20 H H 0.000 -8.370 1.003 -3.282
TYN O1 O O2 0.000 -9.451 1.947 -1.534
TYN C4 C CR16 0.000 -5.228 0.476 -0.362
TYN H4 H H 0.000 -4.183 0.220 -0.486
TYN C3 C CR16 0.000 -5.762 0.602 0.907
TYN H3 H H 0.000 -5.135 0.445 1.776
TYN C2 C CR6 0.000 -7.101 0.927 1.070
TYN N3 N NH2 0.000 -7.639 1.053 2.359
TYN HN32 H H 0.000 -7.058 0.908 3.184
TYN HN31 H H 0.000 -8.620 1.292 2.495
TYN C C C 0.000 1.541 -1.834 -0.410
TYN O O OC -0.500 2.489 -1.018 -0.381
TYN OXT O OC -0.500 1.768 -3.058 -0.294
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
TYN N n/a CA START
TYN HN1 N . .
TYN HN2 N . .
TYN CA N C .
TYN HA CA . .
TYN CB CA CG .
TYN HB2 CB . .
TYN HB3 CB . .
TYN CG CB CD2 .
TYN CD2 CG CE2 .
TYN HD2 CD2 . .
TYN CE2 CD2 CZ .
TYN HE2 CE2 . .
TYN CZ CE2 OC .
TYN CE1 CZ CD1 .
TYN HE1 CE1 . .
TYN CD1 CE1 HD1 .
TYN HD1 CD1 . .
TYN OC CZ C5 .
TYN C5 OC C4 .
TYN C6 C5 N2 .
TYN C1 C6 N1 .
TYN N1 C1 HN10 .
TYN HN10 N1 . .
TYN N2 C6 O1 .
TYN HN20 N2 . .
TYN O1 N2 . .
TYN C4 C5 C3 .
TYN H4 C4 . .
TYN C3 C4 C2 .
TYN H3 C3 . .
TYN C2 C3 N3 .
TYN N3 C2 HN31 .
TYN HN32 N3 . .
TYN HN31 N3 . .
TYN C CA . END
TYN O C . .
TYN OXT C . .
TYN CG CD1 . ADD
TYN O1 N1 . ADD
TYN C1 C2 . 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
TYN CA N single 1.450 0.020
TYN CB CA single 1.524 0.020
TYN C CA single 1.500 0.020
TYN HA CA single 1.099 0.020
TYN CG CB single 1.511 0.020
TYN HB2 CB single 1.092 0.020
TYN HB3 CB single 1.092 0.020
TYN CG CD1 double 1.390 0.020
TYN CD2 CG single 1.390 0.020
TYN CD1 CE1 single 1.390 0.020
TYN HD1 CD1 single 1.083 0.020
TYN CE1 CZ double 1.390 0.020
TYN HE1 CE1 single 1.083 0.020
TYN CE2 CD2 double 1.390 0.020
TYN HD2 CD2 single 1.083 0.020
TYN CZ CE2 single 1.390 0.020
TYN HE2 CE2 single 1.083 0.020
TYN OC CZ single 1.370 0.020
TYN C5 OC single 1.370 0.020
TYN O C deloc 1.250 0.020
TYN OXT C deloc 1.250 0.020
TYN O1 N1 single 1.400 0.020
TYN O1 N2 single 1.400 0.020
TYN N1 C1 single 1.340 0.020
TYN N2 C6 single 1.340 0.020
TYN N3 C2 single 1.355 0.020
TYN C1 C2 double 1.490 0.020
TYN C1 C6 single 1.490 0.020
TYN C2 C3 single 1.390 0.020
TYN C3 C4 double 1.390 0.020
TYN H3 C3 single 1.083 0.020
TYN C4 C5 single 1.390 0.020
TYN H4 C4 single 1.083 0.020
TYN C6 C5 double 1.490 0.020
TYN HN1 N single 1.010 0.020
TYN HN2 N single 1.010 0.020
TYN HN10 N1 single 1.040 0.020
TYN HN20 N2 single 1.040 0.020
TYN HN31 N3 single 1.010 0.020
TYN HN32 N3 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
TYN HN1 N HN2 120.000 3.000
TYN HN1 N CA 120.000 3.000
TYN HN2 N CA 120.000 3.000
TYN N CA HA 109.470 3.000
TYN N CA CB 109.470 3.000
TYN N CA C 109.470 3.000
TYN HA CA CB 108.340 3.000
TYN HA CA C 108.810 3.000
TYN CB CA C 109.470 3.000
TYN CA CB HB2 109.470 3.000
TYN CA CB HB3 109.470 3.000
TYN CA CB CG 109.470 3.000
TYN HB2 CB HB3 107.900 3.000
TYN HB2 CB CG 109.470 3.000
TYN HB3 CB CG 109.470 3.000
TYN CB CG CD2 120.000 3.000
TYN CB CG CD1 120.000 3.000
TYN CD2 CG CD1 120.000 3.000
TYN CG CD2 HD2 120.000 3.000
TYN CG CD2 CE2 120.000 3.000
TYN HD2 CD2 CE2 120.000 3.000
TYN CD2 CE2 HE2 120.000 3.000
TYN CD2 CE2 CZ 120.000 3.000
TYN HE2 CE2 CZ 120.000 3.000
TYN CE2 CZ CE1 120.000 3.000
TYN CE2 CZ OC 120.000 3.000
TYN CE1 CZ OC 120.000 3.000
TYN CZ CE1 HE1 120.000 3.000
TYN CZ CE1 CD1 120.000 3.000
TYN HE1 CE1 CD1 120.000 3.000
TYN CE1 CD1 HD1 120.000 3.000
TYN CE1 CD1 CG 120.000 3.000
TYN HD1 CD1 CG 120.000 3.000
TYN CZ OC C5 120.000 3.000
TYN OC C5 C6 120.000 3.000
TYN OC C5 C4 120.000 3.000
TYN C6 C5 C4 120.000 3.000
TYN C5 C6 C1 120.000 3.000
TYN C5 C6 N2 132.000 3.000
TYN C1 C6 N2 108.000 3.000
TYN C6 C1 N1 108.000 3.000
TYN C6 C1 C2 120.000 3.000
TYN N1 C1 C2 132.000 3.000
TYN C1 N1 HN10 126.000 3.000
TYN C1 N1 O1 108.000 3.000
TYN HN10 N1 O1 108.000 3.000
TYN C6 N2 HN20 126.000 3.000
TYN C6 N2 O1 108.000 3.000
TYN HN20 N2 O1 108.000 3.000
TYN N2 O1 N1 120.000 3.000
TYN C5 C4 H4 120.000 3.000
TYN C5 C4 C3 120.000 3.000
TYN H4 C4 C3 120.000 3.000
TYN C4 C3 H3 120.000 3.000
TYN C4 C3 C2 120.000 3.000
TYN H3 C3 C2 120.000 3.000
TYN C3 C2 N3 120.000 3.000
TYN C3 C2 C1 120.000 3.000
TYN N3 C2 C1 120.000 3.000
TYN C2 N3 HN32 120.000 3.000
TYN C2 N3 HN31 120.000 3.000
TYN HN32 N3 HN31 120.000 3.000
TYN CA C O 118.500 3.000
TYN CA C OXT 118.500 3.000
TYN 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
TYN var_1 HN2 N CA C 175.000 20.000 1
TYN var_2 N CA CB CG -59.976 20.000 3
TYN var_3 CA CB CG CD2 -90.265 20.000 2
TYN CONST_1 CB CG CD1 CE1 180.000 0.000 0
TYN CONST_2 CB CG CD2 CE2 180.000 0.000 0
TYN CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
TYN CONST_4 CD2 CE2 CZ OC 180.000 0.000 0
TYN CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
TYN CONST_6 CZ CE1 CD1 CG 0.000 0.000 0
TYN var_4 CE2 CZ OC C5 85.182 20.000 1
TYN var_5 CZ OC C5 C4 5.618 20.000 1
TYN CONST_7 OC C5 C6 N2 0.000 0.000 0
TYN CONST_8 C5 C6 C1 N1 180.000 0.000 0
TYN CONST_9 C6 C1 C2 C3 0.000 0.000 0
TYN CONST_10 C6 C1 N1 O1 -30.000 0.000 0
TYN CONST_11 C5 C6 N2 O1 -150.000 0.000 0
TYN CONST_12 C6 N2 O1 N1 -30.000 0.000 0
TYN CONST_13 N2 O1 N1 C1 30.000 0.000 0
TYN CONST_14 OC C5 C4 C3 180.000 0.000 0
TYN CONST_15 C5 C4 C3 C2 0.000 0.000 0
TYN CONST_16 C4 C3 C2 N3 180.000 0.000 0
TYN CONST_17 C3 C2 N3 HN31 180.000 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
TYN 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
TYN plan-1 N 0.020
TYN plan-1 CA 0.020
TYN plan-1 HN1 0.020
TYN plan-1 HN2 0.020
TYN plan-2 CG 0.020
TYN plan-2 CB 0.020
TYN plan-2 CD1 0.020
TYN plan-2 CD2 0.020
TYN plan-2 CE1 0.020
TYN plan-2 CE2 0.020
TYN plan-2 CZ 0.020
TYN plan-2 HD1 0.020
TYN plan-2 HE1 0.020
TYN plan-2 HD2 0.020
TYN plan-2 HE2 0.020
TYN plan-2 OC 0.020
TYN plan-3 C 0.020
TYN plan-3 CA 0.020
TYN plan-3 O 0.020
TYN plan-3 OXT 0.020
TYN plan-4 N1 0.020
TYN plan-4 O1 0.020
TYN plan-4 C1 0.020
TYN plan-4 HN10 0.020
TYN plan-4 N2 0.020
TYN plan-4 C6 0.020
TYN plan-4 HN20 0.020
TYN plan-4 C2 0.020
TYN plan-4 C3 0.020
TYN plan-4 C4 0.020
TYN plan-4 C5 0.020
TYN plan-4 N3 0.020
TYN plan-4 H3 0.020
TYN plan-4 H4 0.020
TYN plan-4 OC 0.020
TYN plan-4 HN32 0.020
TYN plan-4 HN31 0.020
TYN plan-5 N3 0.020
TYN plan-5 C2 0.020
TYN plan-5 HN31 0.020
TYN plan-5 HN32 0.020
# ------------------------------------------------------
|
