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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
CGA CGA 'CARBOXYMETHYLATED GLUTAMIC ACID ' peptide 23 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CGA
#
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
CGA N N NH2 0.000 0.000 0.000 0.000
CGA HN1 H H 0.000 0.900 -0.168 -0.434
CGA HN2 H H 0.000 -0.458 0.893 -0.137
CGA CA C CH1 0.000 -0.634 -1.041 0.820
CGA HA H H 0.000 -0.703 -0.697 1.861
CGA CB C CH2 0.000 -2.039 -1.327 0.284
CGA HB1 H H 0.000 -2.476 -2.161 0.836
CGA HB2 H H 0.000 -1.978 -1.584 -0.776
CGA CG C CH2 0.000 -2.914 -0.083 0.459
CGA HG1 H H 0.000 -2.475 0.751 -0.092
CGA HG2 H H 0.000 -2.973 0.173 1.519
CGA CD C C 0.000 -4.297 -0.364 -0.069
CGA OE1 O O -0.500 -4.566 -1.485 -0.553
CGA OE2 O O2 -0.500 -5.177 0.524 -0.022
CGA C2 C CH2 0.000 -6.573 0.319 -0.527
CGA H21 H H 0.000 -7.010 -0.517 0.024
CGA H22 H H 0.000 -6.512 0.062 -1.586
CGA C1 C C 0.000 -7.436 1.543 -0.353
CGA O1 O OC -0.500 -6.957 2.576 0.165
CGA O2 O OC -0.500 -8.629 1.526 -0.728
CGA C C C 0.000 0.191 -2.300 0.760
CGA O O OC -0.500 1.003 -2.472 -0.176
CGA OXT O OC -0.500 0.065 -3.174 1.646
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
CGA N n/a CA START
CGA HN1 N . .
CGA HN2 N . .
CGA CA N C .
CGA HA CA . .
CGA CB CA CG .
CGA HB1 CB . .
CGA HB2 CB . .
CGA CG CB CD .
CGA HG1 CG . .
CGA HG2 CG . .
CGA CD CG OE2 .
CGA OE1 CD . .
CGA OE2 CD C2 .
CGA C2 OE2 C1 .
CGA H21 C2 . .
CGA H22 C2 . .
CGA C1 C2 O2 .
CGA O1 C1 . .
CGA O2 C1 . .
CGA C CA . END
CGA O C . .
CGA 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
CGA CA N single 1.450 0.020
CGA C CA single 1.500 0.020
CGA CB CA single 1.524 0.020
CGA HA CA single 1.099 0.020
CGA O C deloc 1.250 0.020
CGA OXT C deloc 1.250 0.020
CGA CG CB single 1.524 0.020
CGA HB1 CB single 1.092 0.020
CGA HB2 CB single 1.092 0.020
CGA CD CG single 1.510 0.020
CGA HG1 CG single 1.092 0.020
CGA HG2 CG single 1.092 0.020
CGA OE1 CD deloc 1.220 0.020
CGA OE2 CD deloc 1.454 0.020
CGA C2 OE2 single 1.426 0.020
CGA C1 C2 single 1.510 0.020
CGA O1 C1 deloc 1.250 0.020
CGA O2 C1 deloc 1.250 0.020
CGA H21 C2 single 1.092 0.020
CGA H22 C2 single 1.092 0.020
CGA HN1 N single 1.010 0.020
CGA 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
CGA HN1 N HN2 120.000 3.000
CGA HN1 N CA 120.000 3.000
CGA HN2 N CA 120.000 3.000
CGA N CA HA 109.470 3.000
CGA N CA CB 109.470 3.000
CGA N CA C 109.470 3.000
CGA HA CA CB 108.340 3.000
CGA HA CA C 108.810 3.000
CGA CB CA C 109.470 3.000
CGA CA CB HB1 109.470 3.000
CGA CA CB HB2 109.470 3.000
CGA CA CB CG 111.000 3.000
CGA HB1 CB HB2 107.900 3.000
CGA HB1 CB CG 109.470 3.000
CGA HB2 CB CG 109.470 3.000
CGA CB CG HG1 109.470 3.000
CGA CB CG HG2 109.470 3.000
CGA CB CG CD 109.470 3.000
CGA HG1 CG HG2 107.900 3.000
CGA HG1 CG CD 109.470 3.000
CGA HG2 CG CD 109.470 3.000
CGA CG CD OE1 120.500 3.000
CGA CG CD OE2 120.000 3.000
CGA OE1 CD OE2 119.000 3.000
CGA CD OE2 C2 120.000 3.000
CGA OE2 C2 H21 109.470 3.000
CGA OE2 C2 H22 109.470 3.000
CGA OE2 C2 C1 109.470 3.000
CGA H21 C2 H22 107.900 3.000
CGA H21 C2 C1 109.470 3.000
CGA H22 C2 C1 109.470 3.000
CGA C2 C1 O1 118.500 3.000
CGA C2 C1 O2 118.500 3.000
CGA O1 C1 O2 123.000 3.000
CGA CA C O 118.500 3.000
CGA CA C OXT 118.500 3.000
CGA 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
CGA var_1 HN2 N CA C 175.000 20.000 1
CGA var_2 N CA CB CG -64.986 20.000 3
CGA var_3 CA CB CG CD 179.984 20.000 3
CGA var_4 CB CG CD OE2 179.963 20.000 3
CGA var_5 CG CD OE2 C2 -179.994 20.000 1
CGA var_6 CD OE2 C2 C1 179.989 20.000 1
CGA var_7 OE2 C2 C1 O2 -179.999 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
CGA chir_01 CA N C 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
CGA plan-1 N 0.020
CGA plan-1 CA 0.020
CGA plan-1 HN1 0.020
CGA plan-1 HN2 0.020
CGA plan-2 C 0.020
CGA plan-2 CA 0.020
CGA plan-2 O 0.020
CGA plan-2 OXT 0.020
CGA plan-3 CD 0.020
CGA plan-3 CG 0.020
CGA plan-3 OE1 0.020
CGA plan-3 OE2 0.020
CGA plan-4 C1 0.020
CGA plan-4 C2 0.020
CGA plan-4 O1 0.020
CGA plan-4 O2 0.020
# ------------------------------------------------------
|
