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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
TKL TKL '(S)-2-(4-((S)-1,5-DIAMINOPENTYL)-1H-' non-polymer 44 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TKL
#
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
TKL O O OH1 0.000 0.000 0.000 0.000
TKL HO H H 0.000 0.000 0.000 0.000
TKL C C CH2 0.000 0.000 0.000 0.000
TKL H1 H H 0.000 0.000 0.000 0.000
TKL H2 H H 0.000 0.000 0.000 0.000
TKL CA C CH1 0.000 0.000 0.000 0.000
TKL HA H H 0.000 0.000 0.000 0.000
TKL CB C CH2 0.000 0.000 0.000 0.000
TKL HB1 H H 0.000 0.000 0.000 0.000
TKL HB2 H H 0.000 0.000 0.000 0.000
TKL CG C CH1 0.000 0.000 0.000 0.000
TKL HG H H 0.000 0.000 0.000 0.000
TKL CD2 C CH3 0.000 0.000 0.000 0.000
TKL HD23 H H 0.000 0.000 0.000 0.000
TKL HD22 H H 0.000 0.000 0.000 0.000
TKL HD21 H H 0.000 0.000 0.000 0.000
TKL CD1 C CH3 0.000 0.000 0.000 0.000
TKL HD13 H H 0.000 0.000 0.000 0.000
TKL HD12 H H 0.000 0.000 0.000 0.000
TKL HD11 H H 0.000 0.000 0.000 0.000
TKL NT1 N NR5 0.000 0.000 0.000 0.000
TKL CT5 C CR15 0.000 0.000 0.000 0.000
TKL HT5 H H 0.000 0.000 0.000 0.000
TKL CT4 C CR5 0.000 0.000 0.000 0.000
TKL NT3 N NRD5 0.000 0.000 0.000 0.000
TKL NT2 N NRD5 0.000 0.000 0.000 0.000
TKL CT6 C CH1 0.000 0.000 0.000 0.000
TKL HT6 H H 0.000 0.000 0.000 0.000
TKL N N NH2 0.000 0.000 0.000 0.000
TKL HN2 H H 0.000 0.000 0.000 0.000
TKL HN1 H H 0.000 0.000 0.000 0.000
TKL CI C CH2 0.000 0.000 0.000 0.000
TKL HI1 H H 0.000 0.000 0.000 0.000
TKL HI2 H H 0.000 0.000 0.000 0.000
TKL CJ C CH2 0.000 0.000 0.000 0.000
TKL HJ1 H H 0.000 0.000 0.000 0.000
TKL HJ2 H H 0.000 0.000 0.000 0.000
TKL CK C CH2 0.000 0.000 0.000 0.000
TKL HK1 H H 0.000 0.000 0.000 0.000
TKL HK2 H H 0.000 0.000 0.000 0.000
TKL CL CL CL 0.000 0.000 0.000 0.000
TKL NZ N NH2 0.000 0.000 0.000 0.000
TKL HNZ2 H H 0.000 0.000 0.000 0.000
TKL HNZ1 H H 0.000 0.000 0.000 0.000
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
TKL O n/a C START
TKL HO O . .
TKL C O CA .
TKL H1 C . .
TKL H2 C . .
TKL CA C NT1 .
TKL HA CA . .
TKL CB CA CG .
TKL HB1 CB . .
TKL HB2 CB . .
TKL CG CB CD1 .
TKL HG CG . .
TKL CD2 CG HD21 .
TKL HD23 CD2 . .
TKL HD22 CD2 . .
TKL HD21 CD2 . .
TKL CD1 CG HD11 .
TKL HD13 CD1 . .
TKL HD12 CD1 . .
TKL HD11 CD1 . .
TKL NT1 CA CT5 .
TKL CT5 NT1 CT4 .
TKL HT5 CT5 . .
TKL CT4 CT5 CT6 .
TKL NT3 CT4 NT2 .
TKL NT2 NT3 . .
TKL CT6 CT4 CI .
TKL HT6 CT6 . .
TKL N CT6 HN1 .
TKL HN2 N . .
TKL HN1 N . .
TKL CI CT6 CJ .
TKL HI1 CI . .
TKL HI2 CI . .
TKL CJ CI CK .
TKL HJ1 CJ . .
TKL HJ2 CJ . .
TKL CK CJ CL .
TKL HK1 CK . .
TKL HK2 CK . .
TKL CL CK NZ .
TKL NZ CL HNZ1 .
TKL HNZ2 NZ . .
TKL HNZ1 NZ . END
TKL NT1 NT2 . 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
TKL C O single 1.432 0.020
TKL HO O single 0.967 0.020
TKL CA C single 1.524 0.020
TKL H1 C single 1.092 0.020
TKL H2 C single 1.092 0.020
TKL CB CA single 1.524 0.020
TKL NT1 CA single 1.485 0.020
TKL HA CA single 1.099 0.020
TKL CG CB single 1.524 0.020
TKL HB1 CB single 1.092 0.020
TKL HB2 CB single 1.092 0.020
TKL CD1 CG single 1.524 0.020
TKL CD2 CG single 1.524 0.020
TKL HG CG single 1.099 0.020
TKL HD11 CD1 single 1.059 0.020
TKL HD12 CD1 single 1.059 0.020
TKL HD13 CD1 single 1.059 0.020
TKL HD21 CD2 single 1.059 0.020
TKL HD22 CD2 single 1.059 0.020
TKL HD23 CD2 single 1.059 0.020
TKL NT1 NT2 single 1.402 0.020
TKL CT5 NT1 single 1.337 0.020
TKL NT2 NT3 double 1.404 0.020
TKL NT3 CT4 single 1.350 0.020
TKL CT4 CT5 double 1.387 0.020
TKL CT6 CT4 single 1.480 0.020
TKL HT5 CT5 single 1.083 0.020
TKL N CT6 single 1.450 0.020
TKL CI CT6 single 1.524 0.020
TKL HT6 CT6 single 1.099 0.020
TKL HN1 N single 1.010 0.020
TKL HN2 N single 1.010 0.020
TKL CJ CI single 1.524 0.020
TKL HI1 CI single 1.092 0.020
TKL HI2 CI single 1.092 0.020
TKL CK CJ single 1.524 0.020
TKL HJ1 CJ single 1.092 0.020
TKL HJ2 CJ single 1.092 0.020
TKL CL CK single 1.790 0.020
TKL HK1 CK single 1.092 0.020
TKL HK2 CK single 1.092 0.020
TKL NZ CL single 1.800 0.020
TKL HNZ1 NZ single 1.010 0.020
TKL HNZ2 NZ 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
TKL HO O C 109.470 3.000
TKL O C H1 109.470 3.000
TKL O C H2 109.470 3.000
TKL O C CA 109.470 3.000
TKL H1 C H2 107.900 3.000
TKL H1 C CA 109.470 3.000
TKL H2 C CA 109.470 3.000
TKL C CA HA 108.340 3.000
TKL C CA CB 109.470 3.000
TKL C CA NT1 109.470 3.000
TKL HA CA CB 108.340 3.000
TKL HA CA NT1 109.470 3.000
TKL CB CA NT1 109.470 3.000
TKL CA CB HB1 109.470 3.000
TKL CA CB HB2 109.470 3.000
TKL CA CB CG 111.000 3.000
TKL HB1 CB HB2 107.900 3.000
TKL HB1 CB CG 109.470 3.000
TKL HB2 CB CG 109.470 3.000
TKL CB CG HG 108.340 3.000
TKL CB CG CD2 111.000 3.000
TKL CB CG CD1 111.000 3.000
TKL HG CG CD2 108.340 3.000
TKL HG CG CD1 108.340 3.000
TKL CD2 CG CD1 111.000 3.000
TKL CG CD2 HD23 109.470 3.000
TKL CG CD2 HD22 109.470 3.000
TKL CG CD2 HD21 109.470 3.000
TKL HD23 CD2 HD22 109.470 3.000
TKL HD23 CD2 HD21 109.470 3.000
TKL HD22 CD2 HD21 109.470 3.000
TKL CG CD1 HD13 109.470 3.000
TKL CG CD1 HD12 109.470 3.000
TKL CG CD1 HD11 109.470 3.000
TKL HD13 CD1 HD12 109.470 3.000
TKL HD13 CD1 HD11 109.470 3.000
TKL HD12 CD1 HD11 109.470 3.000
TKL CA NT1 CT5 126.000 3.000
TKL CA NT1 NT2 108.000 3.000
TKL CT5 NT1 NT2 108.000 3.000
TKL NT1 CT5 HT5 126.000 3.000
TKL NT1 CT5 CT4 108.000 3.000
TKL HT5 CT5 CT4 126.000 3.000
TKL CT5 CT4 NT3 108.000 3.000
TKL CT5 CT4 CT6 108.000 3.000
TKL NT3 CT4 CT6 126.000 3.000
TKL CT4 NT3 NT2 108.000 3.000
TKL NT3 NT2 NT1 108.000 3.000
TKL CT4 CT6 HT6 109.470 3.000
TKL CT4 CT6 N 109.470 3.000
TKL CT4 CT6 CI 109.470 3.000
TKL HT6 CT6 N 109.470 3.000
TKL HT6 CT6 CI 108.340 3.000
TKL N CT6 CI 109.470 3.000
TKL CT6 N HN2 120.000 3.000
TKL CT6 N HN1 120.000 3.000
TKL HN2 N HN1 120.000 3.000
TKL CT6 CI HI1 109.470 3.000
TKL CT6 CI HI2 109.470 3.000
TKL CT6 CI CJ 111.000 3.000
TKL HI1 CI HI2 107.900 3.000
TKL HI1 CI CJ 109.470 3.000
TKL HI2 CI CJ 109.470 3.000
TKL CI CJ HJ1 109.470 3.000
TKL CI CJ HJ2 109.470 3.000
TKL CI CJ CK 111.000 3.000
TKL HJ1 CJ HJ2 107.900 3.000
TKL HJ1 CJ CK 109.470 3.000
TKL HJ2 CJ CK 109.470 3.000
TKL CJ CK HK1 109.470 3.000
TKL CJ CK HK2 109.470 3.000
TKL CJ CK CL 109.500 3.000
TKL HK1 CK HK2 107.900 3.000
TKL HK1 CK CL 109.500 3.000
TKL HK2 CK CL 109.500 3.000
TKL CK CL NZ 90.000 3.000
TKL CL NZ HNZ2 120.000 3.000
TKL CL NZ HNZ1 120.000 3.000
TKL HNZ2 NZ HNZ1 120.000 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
TKL var_1 HO O C CA 0.000 20.000 1
TKL var_2 O C CA NT1 0.000 20.000 3
TKL var_3 C CA CB CG 0.000 20.000 3
TKL var_4 CA CB CG CD1 0.000 20.000 3
TKL var_5 CB CG CD2 HD21 0.000 20.000 3
TKL var_6 CB CG CD1 HD11 0.000 20.000 3
TKL var_7 C CA NT1 CT5 0.000 20.000 1
TKL CONST_1 CA NT1 NT2 NT3 0.000 0.000 0
TKL CONST_2 CA NT1 CT5 CT4 0.000 0.000 0
TKL CONST_3 NT1 CT5 CT4 CT6 0.000 0.000 0
TKL CONST_4 CT5 CT4 NT3 NT2 0.000 0.000 0
TKL CONST_5 CT4 NT3 NT2 NT1 0.000 0.000 0
TKL var_8 CT5 CT4 CT6 CI 0.000 20.000 1
TKL var_9 CT4 CT6 N HN1 0.000 20.000 1
TKL var_10 CT4 CT6 CI CJ 0.000 20.000 3
TKL var_11 CT6 CI CJ CK 0.000 20.000 3
TKL var_12 CI CJ CK CL 0.000 20.000 3
TKL var_13 CJ CK CL NZ 0.000 20.000 1
TKL var_14 HNZ2 NZ CL CK 0.000 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
TKL chir_01 CA C CB NT1 positiv
TKL chir_02 CG CB CD1 CD2 positiv
TKL chir_03 CT6 CT4 N CI positiv
TKL chir_04 CL CK . NZ cross1
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
TKL plan-1 NT1 0.020
TKL plan-1 CA 0.020
TKL plan-1 NT2 0.020
TKL plan-1 CT5 0.020
TKL plan-1 NT3 0.020
TKL plan-1 CT4 0.020
TKL plan-1 CT6 0.020
TKL plan-1 HT5 0.020
TKL plan-2 N 0.020
TKL plan-2 CT6 0.020
TKL plan-2 HN1 0.020
TKL plan-2 HN2 0.020
TKL plan-3 NZ 0.020
TKL plan-3 CL 0.020
TKL plan-3 HNZ1 0.020
TKL plan-3 HNZ2 0.020
# ------------------------------------------------------
|
