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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
IGL IGL 'ALPHA-AMINO-2-INDANACETIC ACID ' peptide 26 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IGL
#
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
IGL N N NH2 0.000 0.000 0.000 0.000
IGL HN1 H H 0.000 0.638 -0.521 -0.590
IGL HN2 H H 0.000 0.307 0.303 0.917
IGL CA C CH1 0.000 -1.356 0.312 -0.469
IGL HA H H 0.000 -1.523 1.397 -0.409
IGL CB C CH1 0.000 -2.379 -0.409 0.410
IGL HB H H 0.000 -2.272 -1.499 0.318
IGL CG2 C CH2 0.000 -3.814 0.032 0.057
IGL HG22 H H 0.000 -4.291 -0.669 -0.631
IGL HG23 H H 0.000 -3.830 1.034 -0.376
IGL CD2 C CR6 0.000 -4.561 0.036 1.373
IGL CD1 C CR6 0.000 -3.661 0.037 2.422
IGL CG1 C CH2 0.000 -2.247 0.033 1.882
IGL HG13 H H 0.000 -1.614 -0.675 2.421
IGL HG12 H H 0.000 -1.797 1.027 1.926
IGL CE2 C CR16 0.000 -5.921 0.040 1.634
IGL HE2 H H 0.000 -6.627 0.039 0.813
IGL CH2 C CR16 0.000 -6.379 0.043 2.936
IGL HH2 H H 0.000 -7.444 0.045 3.136
IGL CH1 C CR16 0.000 -5.480 0.045 3.985
IGL HH1 H H 0.000 -5.838 0.049 5.007
IGL CE1 C CR16 0.000 -4.123 0.041 3.727
IGL HE1 H H 0.000 -3.417 0.041 4.549
IGL C C C 0.000 -1.510 -0.142 -1.897
IGL O O OC -0.500 -0.860 -1.126 -2.314
IGL OXT O OC -0.500 -2.288 0.465 -2.666
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
IGL N n/a CA START
IGL HN1 N . .
IGL HN2 N . .
IGL CA N C .
IGL HA CA . .
IGL CB CA CG2 .
IGL HB CB . .
IGL CG2 CB CD2 .
IGL HG22 CG2 . .
IGL HG23 CG2 . .
IGL CD2 CG2 CE2 .
IGL CD1 CD2 CG1 .
IGL CG1 CD1 HG12 .
IGL HG13 CG1 . .
IGL HG12 CG1 . .
IGL CE2 CD2 CH2 .
IGL HE2 CE2 . .
IGL CH2 CE2 CH1 .
IGL HH2 CH2 . .
IGL CH1 CH2 CE1 .
IGL HH1 CH1 . .
IGL CE1 CH1 HE1 .
IGL HE1 CE1 . .
IGL C CA . END
IGL O C . .
IGL OXT C . .
IGL CB CG1 . ADD
IGL CD1 CE1 . 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
IGL CA N single 1.450 0.020
IGL C CA single 1.500 0.020
IGL CB CA single 1.524 0.020
IGL HA CA single 1.099 0.020
IGL O C deloc 1.250 0.020
IGL OXT C deloc 1.250 0.020
IGL CB CG1 single 1.524 0.020
IGL CG2 CB single 1.524 0.020
IGL HB CB single 1.099 0.020
IGL CG1 CD1 single 1.511 0.020
IGL HG12 CG1 single 1.092 0.020
IGL HG13 CG1 single 1.092 0.020
IGL CD2 CG2 single 1.511 0.020
IGL HG22 CG2 single 1.092 0.020
IGL HG23 CG2 single 1.092 0.020
IGL CD1 CE1 double 1.390 0.020
IGL CD1 CD2 single 1.487 0.020
IGL CE1 CH1 single 1.390 0.020
IGL HE1 CE1 single 1.083 0.020
IGL CH1 CH2 double 1.390 0.020
IGL HH1 CH1 single 1.083 0.020
IGL CH2 CE2 single 1.390 0.020
IGL HH2 CH2 single 1.083 0.020
IGL CE2 CD2 double 1.390 0.020
IGL HE2 CE2 single 1.083 0.020
IGL HN1 N single 1.010 0.020
IGL 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
IGL HN1 N HN2 120.000 3.000
IGL HN1 N CA 120.000 3.000
IGL HN2 N CA 120.000 3.000
IGL N CA HA 109.470 3.000
IGL N CA CB 109.470 3.000
IGL N CA C 109.470 3.000
IGL HA CA CB 108.340 3.000
IGL HA CA C 108.810 3.000
IGL CB CA C 109.470 3.000
IGL CA CB HB 108.340 3.000
IGL CA CB CG2 111.000 3.000
IGL CA CB CG1 111.000 3.000
IGL HB CB CG2 108.340 3.000
IGL HB CB CG1 108.340 3.000
IGL CG2 CB CG1 109.470 3.000
IGL CB CG2 HG22 109.470 3.000
IGL CB CG2 HG23 109.470 3.000
IGL CB CG2 CD2 109.470 3.000
IGL HG22 CG2 HG23 107.900 3.000
IGL HG22 CG2 CD2 109.470 3.000
IGL HG23 CG2 CD2 109.470 3.000
IGL CG2 CD2 CD1 120.000 3.000
IGL CG2 CD2 CE2 120.000 3.000
IGL CD1 CD2 CE2 120.000 3.000
IGL CD2 CD1 CG1 120.000 3.000
IGL CD2 CD1 CE1 120.000 3.000
IGL CG1 CD1 CE1 120.000 3.000
IGL CD1 CG1 HG13 109.470 3.000
IGL CD1 CG1 HG12 109.470 3.000
IGL CD1 CG1 CB 109.470 3.000
IGL HG13 CG1 HG12 107.900 3.000
IGL HG13 CG1 CB 109.470 3.000
IGL HG12 CG1 CB 109.470 3.000
IGL CD2 CE2 HE2 120.000 3.000
IGL CD2 CE2 CH2 120.000 3.000
IGL HE2 CE2 CH2 120.000 3.000
IGL CE2 CH2 HH2 120.000 3.000
IGL CE2 CH2 CH1 120.000 3.000
IGL HH2 CH2 CH1 120.000 3.000
IGL CH2 CH1 HH1 120.000 3.000
IGL CH2 CH1 CE1 120.000 3.000
IGL HH1 CH1 CE1 120.000 3.000
IGL CH1 CE1 HE1 120.000 3.000
IGL CH1 CE1 CD1 120.000 3.000
IGL HE1 CE1 CD1 120.000 3.000
IGL CA C O 118.500 3.000
IGL CA C OXT 118.500 3.000
IGL 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
IGL var_1 HN2 N CA C 175.000 20.000 1
IGL var_2 N CA CB CG2 173.018 20.000 3
IGL var_3 CA CB CG1 CD1 150.000 20.000 3
IGL var_4 CA CB CG2 CD2 -150.000 20.000 3
IGL var_5 CB CG2 CD2 CE2 -150.000 20.000 2
IGL CONST_1 CG2 CD2 CD1 CG1 0.000 0.000 0
IGL CONST_2 CD2 CD1 CE1 CH1 0.000 0.000 0
IGL var_6 CD2 CD1 CG1 CB -30.000 20.000 2
IGL CONST_3 CG2 CD2 CE2 CH2 180.000 0.000 0
IGL CONST_4 CD2 CE2 CH2 CH1 0.000 0.000 0
IGL CONST_5 CE2 CH2 CH1 CE1 0.000 0.000 0
IGL CONST_6 CH2 CH1 CE1 CD1 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
IGL chir_01 CA N C CB negativ
IGL chir_02 CB CA CG1 CG2 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
IGL plan-1 N 0.020
IGL plan-1 CA 0.020
IGL plan-1 HN1 0.020
IGL plan-1 HN2 0.020
IGL plan-2 C 0.020
IGL plan-2 CA 0.020
IGL plan-2 O 0.020
IGL plan-2 OXT 0.020
IGL plan-3 CD1 0.020
IGL plan-3 CG1 0.020
IGL plan-3 CE1 0.020
IGL plan-3 CD2 0.020
IGL plan-3 CH1 0.020
IGL plan-3 CH2 0.020
IGL plan-3 CE2 0.020
IGL plan-3 HE1 0.020
IGL plan-3 HH1 0.020
IGL plan-3 HH2 0.020
IGL plan-3 HE2 0.020
IGL plan-3 CG2 0.020
# ------------------------------------------------------
|
