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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
CLH CLH '2-AMINO-6-[2-(2-OXO-ACETYLAMINO)-ACE' peptide 34 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CLH
#
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
CLH N N NH2 0.000 0.000 0.000 0.000
CLH HN1 H H 0.000 0.966 0.066 -0.280
CLH HN2 H H 0.000 -0.352 -0.848 0.417
CLH CA C CH1 0.000 -0.882 1.122 -0.197
CLH HA H H 0.000 -1.636 0.862 -0.953
CLH CB C CH2 0.000 -1.588 1.544 1.094
CLH HB2 H H 0.000 -2.164 2.442 0.859
CLH HB3 H H 0.000 -0.805 1.793 1.814
CLH CG C CH2 0.000 -2.517 0.480 1.692
CLH HG2 H H 0.000 -1.905 -0.392 1.932
CLH HG3 H H 0.000 -3.246 0.212 0.925
CLH CD C CH2 0.000 -3.248 0.956 2.952
CLH HD2 H H 0.000 -3.867 1.811 2.673
CLH HD3 H H 0.000 -2.493 1.276 3.673
CLH CE C CH2 0.000 -4.127 -0.129 3.578
CLH HE2 H H 0.000 -4.573 0.277 4.488
CLH HE3 H H 0.000 -3.489 -0.978 3.834
CLH NZ N NH1 0.000 -5.181 -0.567 2.670
CLH HNZ H H 0.000 -4.991 -1.337 2.045
CLH CH C C 0.000 -6.428 0.026 2.630
CLH OI O O 0.000 -6.797 0.965 3.329
CLH CI C CH2 0.000 -7.304 -0.633 1.595
CLH HI1 H H 0.000 -7.425 -1.689 1.843
CLH HI2 H H 0.000 -6.836 -0.542 0.613
CLH NJ N NH1 0.000 -8.621 0.022 1.575
CLH HNJ H H 0.000 -9.352 -0.329 2.177
CLH CK C C 0.000 -8.885 1.087 0.768
CLH OL O O 0.000 -8.166 1.667 -0.028
CLH CL C C1 0.000 -10.292 1.571 0.939
CLH HL H H 0.000 -11.121 0.915 0.733
CLH OM O O 0.000 -10.492 2.714 1.313
CLH C C C 0.000 -0.023 2.257 -0.719
CLH O O OC -0.500 1.157 2.488 -0.373
CLH OXT O OC -0.500 -0.650 2.987 -1.518
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
CLH N n/a CA START
CLH HN1 N . .
CLH HN2 N . .
CLH CA N C .
CLH HA CA . .
CLH CB CA CG .
CLH HB2 CB . .
CLH HB3 CB . .
CLH CG CB CD .
CLH HG2 CG . .
CLH HG3 CG . .
CLH CD CG CE .
CLH HD2 CD . .
CLH HD3 CD . .
CLH CE CD NZ .
CLH HE2 CE . .
CLH HE3 CE . .
CLH NZ CE CH .
CLH HNZ NZ . .
CLH CH NZ CI .
CLH OI CH . .
CLH CI CH NJ .
CLH HI1 CI . .
CLH HI2 CI . .
CLH NJ CI CK .
CLH HNJ NJ . .
CLH CK NJ CL .
CLH OL CK . .
CLH CL CK OM .
CLH HL CL . .
CLH OM CL . .
CLH C CA . END
CLH O C . .
CLH 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
CLH CA N single 1.450 0.020
CLH CB CA single 1.524 0.020
CLH C CA single 1.500 0.020
CLH HA CA single 1.099 0.020
CLH CG CB single 1.524 0.020
CLH HB2 CB single 1.092 0.020
CLH HB3 CB single 1.092 0.020
CLH CD CG single 1.524 0.020
CLH HG2 CG single 1.092 0.020
CLH HG3 CG single 1.092 0.020
CLH CE CD single 1.524 0.020
CLH HD2 CD single 1.092 0.020
CLH HD3 CD single 1.092 0.020
CLH NZ CE single 1.450 0.020
CLH HE2 CE single 1.092 0.020
CLH HE3 CE single 1.092 0.020
CLH CH NZ single 1.330 0.020
CLH OI CH double 1.220 0.020
CLH CI CH single 1.510 0.020
CLH NJ CI single 1.450 0.020
CLH HI1 CI single 1.092 0.020
CLH HI2 CI single 1.092 0.020
CLH CK NJ single 1.330 0.020
CLH OL CK double 1.220 0.020
CLH CL CK single 1.475 0.020
CLH O C deloc 1.250 0.020
CLH OXT C deloc 1.250 0.020
CLH OM CL double 1.220 0.020
CLH HL CL single 1.077 0.020
CLH HN1 N single 1.010 0.020
CLH HN2 N single 1.010 0.020
CLH HNZ NZ single 1.010 0.020
CLH HNJ NJ 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
CLH HN1 N HN2 120.000 3.000
CLH HN1 N CA 120.000 3.000
CLH HN2 N CA 120.000 3.000
CLH N CA HA 109.470 3.000
CLH N CA CB 109.470 3.000
CLH N CA C 109.470 3.000
CLH HA CA CB 108.340 3.000
CLH HA CA C 108.810 3.000
CLH CB CA C 109.470 3.000
CLH CA CB HB2 109.470 3.000
CLH CA CB HB3 109.470 3.000
CLH CA CB CG 111.000 3.000
CLH HB2 CB HB3 107.900 3.000
CLH HB2 CB CG 109.470 3.000
CLH HB3 CB CG 109.470 3.000
CLH CB CG HG2 109.470 3.000
CLH CB CG HG3 109.470 3.000
CLH CB CG CD 111.000 3.000
CLH HG2 CG HG3 107.900 3.000
CLH HG2 CG CD 109.470 3.000
CLH HG3 CG CD 109.470 3.000
CLH CG CD HD2 109.470 3.000
CLH CG CD HD3 109.470 3.000
CLH CG CD CE 111.000 3.000
CLH HD2 CD HD3 107.900 3.000
CLH HD2 CD CE 109.470 3.000
CLH HD3 CD CE 109.470 3.000
CLH CD CE HE2 109.470 3.000
CLH CD CE HE3 109.470 3.000
CLH CD CE NZ 112.000 3.000
CLH HE2 CE HE3 107.900 3.000
CLH HE2 CE NZ 109.470 3.000
CLH HE3 CE NZ 109.470 3.000
CLH CE NZ HNZ 118.500 3.000
CLH CE NZ CH 121.500 3.000
CLH HNZ NZ CH 120.000 3.000
CLH NZ CH OI 123.000 3.000
CLH NZ CH CI 116.500 3.000
CLH OI CH CI 120.500 3.000
CLH CH CI HI1 109.470 3.000
CLH CH CI HI2 109.470 3.000
CLH CH CI NJ 111.600 3.000
CLH HI1 CI HI2 107.900 3.000
CLH HI1 CI NJ 109.470 3.000
CLH HI2 CI NJ 109.470 3.000
CLH CI NJ HNJ 118.500 3.000
CLH CI NJ CK 121.500 3.000
CLH HNJ NJ CK 120.000 3.000
CLH NJ CK OL 123.000 3.000
CLH NJ CK CL 120.000 3.000
CLH OL CK CL 120.500 3.000
CLH CK CL HL 120.000 3.000
CLH CK CL OM 120.000 3.000
CLH HL CL OM 123.000 3.000
CLH CA C O 118.500 3.000
CLH CA C OXT 118.500 3.000
CLH 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
CLH var_1 HN2 N CA C 175.000 20.000 1
CLH var_2 N CA CB CG -62.958 20.000 3
CLH var_3 CA CB CG CD -177.726 20.000 3
CLH var_4 CB CG CD CE -177.548 20.000 3
CLH var_5 CG CD CE NZ -61.671 20.000 3
CLH var_6 CD CE NZ CH -89.947 20.000 3
CLH CONST_1 CE NZ CH CI 180.000 0.000 0
CLH var_7 NZ CH CI NJ -179.863 20.000 3
CLH var_8 CH CI NJ CK 89.981 20.000 3
CLH CONST_2 CI NJ CK CL 180.000 0.000 0
CLH var_9 NJ CK CL OM 119.790 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
CLH 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
CLH plan-1 N 0.020
CLH plan-1 CA 0.020
CLH plan-1 HN1 0.020
CLH plan-1 HN2 0.020
CLH plan-2 NZ 0.020
CLH plan-2 CE 0.020
CLH plan-2 CH 0.020
CLH plan-2 HNZ 0.020
CLH plan-3 CH 0.020
CLH plan-3 NZ 0.020
CLH plan-3 OI 0.020
CLH plan-3 CI 0.020
CLH plan-3 HNZ 0.020
CLH plan-4 NJ 0.020
CLH plan-4 CI 0.020
CLH plan-4 CK 0.020
CLH plan-4 HNJ 0.020
CLH plan-5 CK 0.020
CLH plan-5 NJ 0.020
CLH plan-5 OL 0.020
CLH plan-5 CL 0.020
CLH plan-5 HNJ 0.020
CLH plan-5 HL 0.020
CLH plan-6 C 0.020
CLH plan-6 CA 0.020
CLH plan-6 O 0.020
CLH plan-6 OXT 0.020
CLH plan-7 CL 0.020
CLH plan-7 CK 0.020
CLH plan-7 OM 0.020
CLH plan-7 HL 0.020
# ------------------------------------------------------
|
