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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
TSC TSC '(1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANO' non-polymer 25 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TSC
#
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
TSC O1 O OH1 0.000 0.000 0.000 0.000
TSC HO1 H H 0.000 0.753 -0.056 -0.604
TSC CA C CH1 0.000 -0.022 1.290 0.615
TSC HA H H 0.000 -0.114 2.064 -0.160
TSC N N NH2 0.000 1.224 1.495 1.366
TSC HN2 H H 0.000 1.973 0.815 1.310
TSC HN1 H H 0.000 1.343 2.319 1.945
TSC CB C CH2 0.000 -1.214 1.380 1.570
TSC HB1 H H 0.000 -1.180 2.331 2.107
TSC HB2 H H 0.000 -1.169 0.557 2.287
TSC CG C CR5 0.000 -2.496 1.292 0.782
TSC CD2 C CR56 0.000 -3.173 0.065 0.355
TSC CE3 C CR16 0.000 -2.909 -1.297 0.516
TSC HE3 H H 0.000 -2.030 -1.619 1.060
TSC CZ3 C CR16 0.000 -3.764 -2.221 -0.014
TSC HZ3 H H 0.000 -3.556 -3.277 0.108
TSC CH2 C CR16 0.000 -4.897 -1.818 -0.708
TSC HH2 H H 0.000 -5.564 -2.563 -1.123
TSC CZ2 C CR16 0.000 -5.180 -0.480 -0.874
TSC HZ2 H H 0.000 -6.066 -0.175 -1.416
TSC CE2 C CR56 0.000 -4.323 0.479 -0.343
TSC NE1 N NR15 0.000 -4.327 1.855 -0.338
TSC HE1 H H 0.000 -5.054 2.452 -0.782
TSC CD1 C CR15 0.000 -3.231 2.322 0.336
TSC HD1 H H 0.000 -2.993 3.368 0.488
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
TSC O1 n/a CA START
TSC HO1 O1 . .
TSC CA O1 CB .
TSC HA CA . .
TSC N CA HN1 .
TSC HN2 N . .
TSC HN1 N . .
TSC CB CA CG .
TSC HB1 CB . .
TSC HB2 CB . .
TSC CG CB CD2 .
TSC CD2 CG CE3 .
TSC CE3 CD2 CZ3 .
TSC HE3 CE3 . .
TSC CZ3 CE3 CH2 .
TSC HZ3 CZ3 . .
TSC CH2 CZ3 CZ2 .
TSC HH2 CH2 . .
TSC CZ2 CH2 CE2 .
TSC HZ2 CZ2 . .
TSC CE2 CZ2 NE1 .
TSC NE1 CE2 CD1 .
TSC HE1 NE1 . .
TSC CD1 NE1 HD1 .
TSC HD1 CD1 . END
TSC CG CD1 . ADD
TSC CE2 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
TSC CA O1 single 1.432 0.020
TSC HO1 O1 single 0.967 0.020
TSC N CA single 1.450 0.020
TSC CB CA single 1.524 0.020
TSC HA CA single 1.099 0.020
TSC HN1 N single 1.010 0.020
TSC HN2 N single 1.010 0.020
TSC CG CB single 1.510 0.020
TSC HB1 CB single 1.092 0.020
TSC HB2 CB single 1.092 0.020
TSC CG CD1 double 1.387 0.020
TSC CD2 CG single 1.490 0.020
TSC CD1 NE1 single 1.350 0.020
TSC HD1 CD1 single 1.083 0.020
TSC NE1 CE2 single 1.340 0.020
TSC HE1 NE1 single 1.040 0.020
TSC CE2 CD2 single 1.490 0.020
TSC CE2 CZ2 double 1.390 0.020
TSC CE3 CD2 double 1.390 0.020
TSC CZ2 CH2 single 1.390 0.020
TSC HZ2 CZ2 single 1.083 0.020
TSC CH2 CZ3 double 1.390 0.020
TSC HH2 CH2 single 1.083 0.020
TSC CZ3 CE3 single 1.390 0.020
TSC HZ3 CZ3 single 1.083 0.020
TSC HE3 CE3 single 1.083 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
TSC HO1 O1 CA 109.470 3.000
TSC O1 CA HA 109.470 3.000
TSC O1 CA N 109.500 3.000
TSC O1 CA CB 109.470 3.000
TSC HA CA N 109.470 3.000
TSC HA CA CB 108.340 3.000
TSC N CA CB 109.470 3.000
TSC CA N HN2 120.000 3.000
TSC CA N HN1 120.000 3.000
TSC HN2 N HN1 120.000 3.000
TSC CA CB HB1 109.470 3.000
TSC CA CB HB2 109.470 3.000
TSC CA CB CG 109.470 3.000
TSC HB1 CB HB2 107.900 3.000
TSC HB1 CB CG 109.470 3.000
TSC HB2 CB CG 109.470 3.000
TSC CB CG CD2 126.000 3.000
TSC CB CG CD1 126.000 3.000
TSC CD2 CG CD1 108.000 3.000
TSC CG CD2 CE3 126.000 3.000
TSC CG CD2 CE2 108.000 3.000
TSC CE3 CD2 CE2 120.000 3.000
TSC CD2 CE3 HE3 120.000 3.000
TSC CD2 CE3 CZ3 120.000 3.000
TSC HE3 CE3 CZ3 120.000 3.000
TSC CE3 CZ3 HZ3 120.000 3.000
TSC CE3 CZ3 CH2 120.000 3.000
TSC HZ3 CZ3 CH2 120.000 3.000
TSC CZ3 CH2 HH2 120.000 3.000
TSC CZ3 CH2 CZ2 120.000 3.000
TSC HH2 CH2 CZ2 120.000 3.000
TSC CH2 CZ2 HZ2 120.000 3.000
TSC CH2 CZ2 CE2 120.000 3.000
TSC HZ2 CZ2 CE2 120.000 3.000
TSC CZ2 CE2 NE1 132.000 3.000
TSC CZ2 CE2 CD2 120.000 3.000
TSC NE1 CE2 CD2 108.000 3.000
TSC CE2 NE1 HE1 126.000 3.000
TSC CE2 NE1 CD1 108.000 3.000
TSC HE1 NE1 CD1 126.000 3.000
TSC NE1 CD1 HD1 126.000 3.000
TSC NE1 CD1 CG 108.000 3.000
TSC HD1 CD1 CG 126.000 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
TSC var_1 HO1 O1 CA CB 179.967 20.000 1
TSC var_2 O1 CA N HN1 -173.769 20.000 1
TSC var_3 O1 CA CB CG -64.980 20.000 3
TSC var_4 CA CB CG CD2 84.745 20.000 2
TSC CONST_1 CB CG CD1 NE1 180.000 0.000 0
TSC CONST_2 CB CG CD2 CE3 0.000 0.000 0
TSC CONST_3 CG CD2 CE3 CZ3 180.000 0.000 0
TSC CONST_4 CD2 CE3 CZ3 CH2 0.000 0.000 0
TSC CONST_5 CE3 CZ3 CH2 CZ2 0.000 0.000 0
TSC CONST_6 CZ3 CH2 CZ2 CE2 0.000 0.000 0
TSC CONST_7 CH2 CZ2 CE2 NE1 180.000 0.000 0
TSC CONST_8 CZ2 CE2 CD2 CG 180.000 0.000 0
TSC CONST_9 CZ2 CE2 NE1 CD1 180.000 0.000 0
TSC CONST_10 CE2 NE1 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
TSC chir_01 CA O1 N CB 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
TSC plan-1 N 0.020
TSC plan-1 CA 0.020
TSC plan-1 HN1 0.020
TSC plan-1 HN2 0.020
TSC plan-2 CG 0.020
TSC plan-2 CB 0.020
TSC plan-2 CD1 0.020
TSC plan-2 CD2 0.020
TSC plan-2 NE1 0.020
TSC plan-2 HD1 0.020
TSC plan-2 CE2 0.020
TSC plan-2 HE1 0.020
TSC plan-2 CZ2 0.020
TSC plan-2 CH2 0.020
TSC plan-2 CZ3 0.020
TSC plan-2 CE3 0.020
TSC plan-2 HZ2 0.020
TSC plan-2 HH2 0.020
TSC plan-2 HZ3 0.020
TSC plan-2 HE3 0.020
# ------------------------------------------------------
|
