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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
AGM AGM '5-METHYL-ARGININE ' peptide 29 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AGM
#
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
AGM N N NH2 0.000 0.000 0.000 0.000
AGM HN1 H H 0.000 0.815 -0.362 -0.481
AGM HN2 H H 0.000 -0.114 1.002 0.098
AGM CA C CH1 0.000 -1.006 -0.918 0.550
AGM HA H H 0.000 -1.021 -0.832 1.645
AGM CB C CH2 0.000 -2.384 -0.560 -0.009
AGM HB2 H H 0.000 -3.116 -1.297 0.327
AGM HB3 H H 0.000 -2.345 -0.560 -1.101
AGM CG C CH2 0.000 -2.790 0.829 0.488
AGM HG2 H H 0.000 -2.057 1.565 0.152
AGM HG3 H H 0.000 -2.828 0.827 1.580
AGM CD C CH1 0.000 -4.168 1.187 -0.071
AGM HD H H 0.000 -4.153 1.101 -1.166
AGM CE2 C CH3 0.000 -4.520 2.624 0.323
AGM HE23 H H 0.000 -4.535 2.708 1.379
AGM HE22 H H 0.000 -3.796 3.288 -0.073
AGM HE21 H H 0.000 -5.475 2.873 -0.063
AGM NE1 N NH1 0.000 -5.171 0.271 0.477
AGM HNE1 H H 0.000 -5.006 -0.188 1.362
AGM CZ C C 0.000 -6.330 0.037 -0.210
AGM NH2 N NH2 1.000 -7.243 -0.798 0.288
AGM HH22 H H 0.000 -7.078 -1.257 1.172
AGM HH21 H H 0.000 -8.099 -0.971 -0.220
AGM NH1 N NH2 0.000 -6.548 0.641 -1.376
AGM HH12 H H 0.000 -5.857 1.273 -1.754
AGM HH11 H H 0.000 -7.404 0.467 -1.883
AGM C C C 0.000 -0.658 -2.333 0.161
AGM O O OC -0.500 0.106 -2.547 -0.806
AGM OXT O OC -0.500 -1.136 -3.293 0.806
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
AGM N n/a CA START
AGM HN1 N . .
AGM HN2 N . .
AGM CA N C .
AGM HA CA . .
AGM CB CA CG .
AGM HB2 CB . .
AGM HB3 CB . .
AGM CG CB CD .
AGM HG2 CG . .
AGM HG3 CG . .
AGM CD CG NE1 .
AGM HD CD . .
AGM CE2 CD HE21 .
AGM HE23 CE2 . .
AGM HE22 CE2 . .
AGM HE21 CE2 . .
AGM NE1 CD CZ .
AGM HNE1 NE1 . .
AGM CZ NE1 NH1 .
AGM NH2 CZ HH21 .
AGM HH22 NH2 . .
AGM HH21 NH2 . .
AGM NH1 CZ HH11 .
AGM HH12 NH1 . .
AGM HH11 NH1 . .
AGM C CA . END
AGM O C . .
AGM 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
AGM CA N single 1.450 0.020
AGM CB CA single 1.524 0.020
AGM C CA single 1.500 0.020
AGM HA CA single 1.099 0.020
AGM CG CB single 1.524 0.020
AGM HB2 CB single 1.092 0.020
AGM HB3 CB single 1.092 0.020
AGM CD CG single 1.524 0.020
AGM HG2 CG single 1.092 0.020
AGM HG3 CG single 1.092 0.020
AGM CE2 CD single 1.524 0.020
AGM NE1 CD single 1.450 0.020
AGM HD CD single 1.099 0.020
AGM HE21 CE2 single 1.059 0.020
AGM HE22 CE2 single 1.059 0.020
AGM HE23 CE2 single 1.059 0.020
AGM CZ NE1 single 1.330 0.020
AGM NH1 CZ single 1.332 0.020
AGM NH2 CZ double 1.332 0.020
AGM O C deloc 1.250 0.020
AGM OXT C deloc 1.250 0.020
AGM HN1 N single 1.010 0.020
AGM HN2 N single 1.010 0.020
AGM HNE1 NE1 single 1.010 0.020
AGM HH11 NH1 single 1.010 0.020
AGM HH12 NH1 single 1.010 0.020
AGM HH21 NH2 single 1.010 0.020
AGM HH22 NH2 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
AGM HN1 N HN2 120.000 3.000
AGM HN1 N CA 120.000 3.000
AGM HN2 N CA 120.000 3.000
AGM N CA HA 109.470 3.000
AGM N CA CB 109.470 3.000
AGM N CA C 109.470 3.000
AGM HA CA CB 108.340 3.000
AGM HA CA C 108.810 3.000
AGM CB CA C 109.470 3.000
AGM CA CB HB2 109.470 3.000
AGM CA CB HB3 109.470 3.000
AGM CA CB CG 111.000 3.000
AGM HB2 CB HB3 107.900 3.000
AGM HB2 CB CG 109.470 3.000
AGM HB3 CB CG 109.470 3.000
AGM CB CG HG2 109.470 3.000
AGM CB CG HG3 109.470 3.000
AGM CB CG CD 111.000 3.000
AGM HG2 CG HG3 107.900 3.000
AGM HG2 CG CD 109.470 3.000
AGM HG3 CG CD 109.470 3.000
AGM CG CD HD 108.340 3.000
AGM CG CD CE2 111.000 3.000
AGM CG CD NE1 110.000 3.000
AGM HD CD CE2 108.340 3.000
AGM HD CD NE1 108.550 3.000
AGM CE2 CD NE1 110.000 3.000
AGM CD CE2 HE23 109.470 3.000
AGM CD CE2 HE22 109.470 3.000
AGM CD CE2 HE21 109.470 3.000
AGM HE23 CE2 HE22 109.470 3.000
AGM HE23 CE2 HE21 109.470 3.000
AGM HE22 CE2 HE21 109.470 3.000
AGM CD NE1 HNE1 118.500 3.000
AGM CD NE1 CZ 121.500 3.000
AGM HNE1 NE1 CZ 120.000 3.000
AGM NE1 CZ NH2 120.000 3.000
AGM NE1 CZ NH1 120.000 3.000
AGM NH2 CZ NH1 120.000 3.000
AGM CZ NH2 HH22 120.000 3.000
AGM CZ NH2 HH21 120.000 3.000
AGM HH22 NH2 HH21 120.000 3.000
AGM CZ NH1 HH12 120.000 3.000
AGM CZ NH1 HH11 120.000 3.000
AGM HH12 NH1 HH11 120.000 3.000
AGM CA C O 118.500 3.000
AGM CA C OXT 118.500 3.000
AGM 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
AGM var_1 HN2 N CA C 175.000 20.000 1
AGM var_2 N CA CB CG -65.041 20.000 3
AGM var_3 CA CB CG CD 180.000 20.000 3
AGM var_4 CB CG CD NE1 65.009 20.000 3
AGM var_5 CG CD CE2 HE21 -179.973 20.000 3
AGM var_6 CG CD NE1 CZ -155.026 20.000 3
AGM CONST_1 CD NE1 CZ NH1 0.000 0.000 0
AGM CONST_2 NE1 CZ NH2 HH21 180.000 0.000 0
AGM CONST_3 NE1 CZ NH1 HH11 180.000 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
AGM chir_01 CA N CB C negativ
AGM chir_02 CD CG CE2 NE1 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
AGM plan-1 N 0.020
AGM plan-1 CA 0.020
AGM plan-1 HN1 0.020
AGM plan-1 HN2 0.020
AGM plan-2 NE1 0.020
AGM plan-2 CD 0.020
AGM plan-2 CZ 0.020
AGM plan-2 HNE1 0.020
AGM plan-3 CZ 0.020
AGM plan-3 NE1 0.020
AGM plan-3 NH1 0.020
AGM plan-3 NH2 0.020
AGM plan-3 HH21 0.020
AGM plan-3 HH22 0.020
AGM plan-3 HNE1 0.020
AGM plan-3 HH12 0.020
AGM plan-3 HH11 0.020
AGM plan-4 NH1 0.020
AGM plan-4 CZ 0.020
AGM plan-4 HH11 0.020
AGM plan-4 HH12 0.020
AGM plan-5 C 0.020
AGM plan-5 CA 0.020
AGM plan-5 O 0.020
AGM plan-5 OXT 0.020
# ------------------------------------------------------
|
