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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
IIL IIL 'ISO-ISOLEUCINE ' peptide 21 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IIL
#
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
IIL N N NH2 0.000 0.000 0.000 0.000
IIL HN1 H H 0.000 0.432 -0.725 0.561
IIL HN2 H H 0.000 0.305 0.136 -0.957
IIL CA C CH1 0.000 -1.058 0.845 0.568
IIL HA H H 0.000 -0.705 1.885 0.624
IIL CB C CH1 0.000 -2.299 0.775 -0.321
IIL HB H H 0.000 -3.090 1.408 0.105
IIL CG2 C CH3 0.000 -2.790 -0.671 -0.399
IIL HG23 H H 0.000 -3.033 -1.015 0.573
IIL HG22 H H 0.000 -3.650 -0.720 -1.015
IIL HG21 H H 0.000 -2.027 -1.282 -0.809
IIL CG1 C CH2 0.000 -1.950 1.271 -1.725
IIL HG12 H H 0.000 -1.163 0.642 -2.146
IIL HG13 H H 0.000 -1.598 2.303 -1.668
IIL CD1 C CH3 0.000 -3.192 1.202 -2.616
IIL HD13 H H 0.000 -3.536 0.201 -2.671
IIL HD12 H H 0.000 -3.957 1.814 -2.209
IIL HD11 H H 0.000 -2.951 1.545 -3.590
IIL C C C 0.000 -1.402 0.357 1.951
IIL O O OC -0.500 -1.280 -0.855 2.236
IIL OXT O OC -0.500 -1.810 1.164 2.816
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
IIL N n/a CA START
IIL HN1 N . .
IIL HN2 N . .
IIL CA N C .
IIL HA CA . .
IIL CB CA CG1 .
IIL HB CB . .
IIL CG2 CB HG21 .
IIL HG23 CG2 . .
IIL HG22 CG2 . .
IIL HG21 CG2 . .
IIL CG1 CB CD1 .
IIL HG12 CG1 . .
IIL HG13 CG1 . .
IIL CD1 CG1 HD11 .
IIL HD13 CD1 . .
IIL HD12 CD1 . .
IIL HD11 CD1 . .
IIL C CA . END
IIL O C . .
IIL 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
IIL CA N single 1.450 0.020
IIL C CA single 1.500 0.020
IIL CB CA single 1.524 0.020
IIL HA CA single 1.099 0.020
IIL O C deloc 1.250 0.020
IIL OXT C deloc 1.250 0.020
IIL CG2 CB single 1.524 0.020
IIL CG1 CB single 1.524 0.020
IIL HB CB single 1.099 0.020
IIL HG21 CG2 single 1.059 0.020
IIL HG22 CG2 single 1.059 0.020
IIL HG23 CG2 single 1.059 0.020
IIL CD1 CG1 single 1.513 0.020
IIL HG12 CG1 single 1.092 0.020
IIL HG13 CG1 single 1.092 0.020
IIL HD11 CD1 single 1.059 0.020
IIL HD12 CD1 single 1.059 0.020
IIL HD13 CD1 single 1.059 0.020
IIL HN1 N single 1.010 0.020
IIL 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
IIL HN1 N HN2 120.000 3.000
IIL HN1 N CA 120.000 3.000
IIL HN2 N CA 120.000 3.000
IIL N CA HA 109.470 3.000
IIL N CA CB 109.470 3.000
IIL N CA C 109.470 3.000
IIL HA CA CB 108.340 3.000
IIL HA CA C 108.810 3.000
IIL CB CA C 109.470 3.000
IIL CA CB HB 108.340 3.000
IIL CA CB CG2 111.000 3.000
IIL CA CB CG1 111.000 3.000
IIL HB CB CG2 108.340 3.000
IIL HB CB CG1 108.340 3.000
IIL CG2 CB CG1 111.000 3.000
IIL CB CG2 HG23 109.470 3.000
IIL CB CG2 HG22 109.470 3.000
IIL CB CG2 HG21 109.470 3.000
IIL HG23 CG2 HG22 109.470 3.000
IIL HG23 CG2 HG21 109.470 3.000
IIL HG22 CG2 HG21 109.470 3.000
IIL CB CG1 HG12 109.470 3.000
IIL CB CG1 HG13 109.470 3.000
IIL CB CG1 CD1 111.000 3.000
IIL HG12 CG1 HG13 107.900 3.000
IIL HG12 CG1 CD1 109.470 3.000
IIL HG13 CG1 CD1 109.470 3.000
IIL CG1 CD1 HD13 109.470 3.000
IIL CG1 CD1 HD12 109.470 3.000
IIL CG1 CD1 HD11 109.470 3.000
IIL HD13 CD1 HD12 109.470 3.000
IIL HD13 CD1 HD11 109.470 3.000
IIL HD12 CD1 HD11 109.470 3.000
IIL CA C O 118.500 3.000
IIL CA C OXT 118.500 3.000
IIL 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
IIL var_1 HN2 N CA C 175.000 20.000 1
IIL var_2 N CA CB CG1 -60.000 20.000 3
IIL var_3 CA CB CG2 HG21 -59.989 20.000 3
IIL var_4 CA CB CG1 CD1 -179.948 20.000 3
IIL var_5 CB CG1 CD1 HD11 -179.922 20.000 3
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
IIL chir_01 CA N C CB positiv
IIL chir_02 CB CA CG2 CG1 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
IIL plan-1 N 0.020
IIL plan-1 CA 0.020
IIL plan-1 HN1 0.020
IIL plan-1 HN2 0.020
IIL plan-2 C 0.020
IIL plan-2 CA 0.020
IIL plan-2 O 0.020
IIL plan-2 OXT 0.020
# ------------------------------------------------------
|
