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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
AAR AAR 'ARGININEAMIDE ' non-polymer 28 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AAR
#
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
AAR O O O 0.000 0.000 0.000 0.000
AAR C C C 0.000 -0.821 -0.294 0.843
AAR NT N NH2 0.000 -0.588 -1.322 1.682
AAR HNT2 H H 0.000 0.272 -1.852 1.613
AAR HNT1 H H 0.000 -1.271 -1.571 2.387
AAR CA C CH1 0.000 -2.102 0.491 0.952
AAR HA H H 0.000 -2.353 0.638 2.012
AAR N N NH2 0.000 -1.933 1.798 0.304
AAR H2 H H 0.000 -2.051 2.652 0.836
AAR H H H 0.000 -1.698 1.854 -0.680
AAR CB C CH2 0.000 -3.232 -0.278 0.263
AAR HB2 H H 0.000 -3.298 -1.282 0.686
AAR HB3 H H 0.000 -3.025 -0.347 -0.807
AAR CG C CH2 0.000 -4.557 0.458 0.481
AAR HG2 H H 0.000 -4.489 1.463 0.059
AAR HG3 H H 0.000 -4.762 0.527 1.552
AAR CD C CH2 0.000 -5.686 -0.311 -0.207
AAR HD2 H H 0.000 -5.752 -1.316 0.216
AAR HD3 H H 0.000 -5.478 -0.381 -1.277
AAR NE N NH1 0.000 -6.953 0.393 0.001
AAR HE H H 0.000 -6.973 1.251 0.534
AAR CZ C C 0.000 -8.110 -0.110 -0.527
AAR NH2 N NH2 1.000 -9.264 0.529 -0.337
AAR HH22 H H 0.000 -9.284 1.386 0.197
AAR HH21 H H 0.000 -10.118 0.156 -0.727
AAR NH1 N NH2 0.000 -8.084 -1.241 -1.231
AAR HH12 H H 0.000 -8.939 -1.613 -1.621
AAR HH11 H H 0.000 -7.210 -1.727 -1.376
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
AAR O n/a C START
AAR C O CA .
AAR NT C HNT1 .
AAR HNT2 NT . .
AAR HNT1 NT . .
AAR CA C CB .
AAR HA CA . .
AAR N CA H .
AAR H2 N . .
AAR H N . .
AAR CB CA CG .
AAR HB2 CB . .
AAR HB3 CB . .
AAR CG CB CD .
AAR HG2 CG . .
AAR HG3 CG . .
AAR CD CG NE .
AAR HD2 CD . .
AAR HD3 CD . .
AAR NE CD CZ .
AAR HE NE . .
AAR CZ NE NH1 .
AAR NH2 CZ HH21 .
AAR HH22 NH2 . .
AAR HH21 NH2 . .
AAR NH1 CZ HH11 .
AAR HH12 NH1 . .
AAR HH11 NH1 . END
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
AAR N CA single 1.450 0.020
AAR H N single 1.010 0.020
AAR H2 N single 1.010 0.020
AAR CB CA single 1.524 0.020
AAR CA C single 1.500 0.020
AAR HA CA single 1.099 0.020
AAR CG CB single 1.524 0.020
AAR HB2 CB single 1.092 0.020
AAR HB3 CB single 1.092 0.020
AAR CD CG single 1.524 0.020
AAR HG2 CG single 1.092 0.020
AAR HG3 CG single 1.092 0.020
AAR NE CD single 1.450 0.020
AAR HD2 CD single 1.092 0.020
AAR HD3 CD single 1.092 0.020
AAR CZ NE single 1.330 0.020
AAR HE NE single 1.010 0.020
AAR NH1 CZ single 1.332 0.020
AAR NH2 CZ double 1.332 0.020
AAR HH11 NH1 single 1.010 0.020
AAR HH12 NH1 single 1.010 0.020
AAR HH21 NH2 single 1.010 0.020
AAR HH22 NH2 single 1.010 0.020
AAR C O double 1.220 0.020
AAR NT C single 1.332 0.020
AAR HNT1 NT single 1.010 0.020
AAR HNT2 NT 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
AAR O C NT 123.000 3.000
AAR O C CA 120.500 3.000
AAR NT C CA 120.000 3.000
AAR C NT HNT2 120.000 3.000
AAR C NT HNT1 120.000 3.000
AAR HNT2 NT HNT1 120.000 3.000
AAR C CA HA 108.810 3.000
AAR C CA N 109.470 3.000
AAR C CA CB 109.470 3.000
AAR HA CA N 109.470 3.000
AAR HA CA CB 108.340 3.000
AAR N CA CB 109.470 3.000
AAR CA N H2 120.000 3.000
AAR CA N H 120.000 3.000
AAR H2 N H 120.000 3.000
AAR CA CB HB2 109.470 3.000
AAR CA CB HB3 109.470 3.000
AAR CA CB CG 111.000 3.000
AAR HB2 CB HB3 107.900 3.000
AAR HB2 CB CG 109.470 3.000
AAR HB3 CB CG 109.470 3.000
AAR CB CG HG2 109.470 3.000
AAR CB CG HG3 109.470 3.000
AAR CB CG CD 111.000 3.000
AAR HG2 CG HG3 107.900 3.000
AAR HG2 CG CD 109.470 3.000
AAR HG3 CG CD 109.470 3.000
AAR CG CD HD2 109.470 3.000
AAR CG CD HD3 109.470 3.000
AAR CG CD NE 112.000 3.000
AAR HD2 CD HD3 107.900 3.000
AAR HD2 CD NE 109.470 3.000
AAR HD3 CD NE 109.470 3.000
AAR CD NE HE 118.500 3.000
AAR CD NE CZ 121.500 3.000
AAR HE NE CZ 120.000 3.000
AAR NE CZ NH2 120.000 3.000
AAR NE CZ NH1 120.000 3.000
AAR NH2 CZ NH1 120.000 3.000
AAR CZ NH2 HH22 120.000 3.000
AAR CZ NH2 HH21 120.000 3.000
AAR HH22 NH2 HH21 120.000 3.000
AAR CZ NH1 HH12 120.000 3.000
AAR CZ NH1 HH11 120.000 3.000
AAR HH12 NH1 HH11 120.000 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
AAR CONST_1 O C NT HNT1 180.000 0.000 0
AAR var_1 O C CA CB 100.054 20.000 3
AAR var_2 C CA N H 59.950 20.000 1
AAR var_3 C CA CB CG 174.980 20.000 3
AAR var_4 CA CB CG CD 180.000 20.000 3
AAR var_5 CB CG CD NE -179.953 20.000 3
AAR var_6 CG CD NE CZ -179.994 20.000 3
AAR CONST_2 CD NE CZ NH1 0.000 0.000 0
AAR CONST_3 NE CZ NH2 HH21 180.000 0.000 0
AAR CONST_4 NE CZ NH1 HH11 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
AAR 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
AAR plan-1 N 0.020
AAR plan-1 CA 0.020
AAR plan-1 H 0.020
AAR plan-1 H2 0.020
AAR plan-2 NE 0.020
AAR plan-2 CD 0.020
AAR plan-2 CZ 0.020
AAR plan-2 HE 0.020
AAR plan-3 CZ 0.020
AAR plan-3 NE 0.020
AAR plan-3 NH1 0.020
AAR plan-3 NH2 0.020
AAR plan-3 HH21 0.020
AAR plan-3 HH22 0.020
AAR plan-3 HE 0.020
AAR plan-3 HH12 0.020
AAR plan-3 HH11 0.020
AAR plan-4 NH1 0.020
AAR plan-4 CZ 0.020
AAR plan-4 HH11 0.020
AAR plan-4 HH12 0.020
AAR plan-5 C 0.020
AAR plan-5 CA 0.020
AAR plan-5 O 0.020
AAR plan-5 NT 0.020
AAR plan-5 HNT2 0.020
AAR plan-5 HNT1 0.020
AAR plan-6 NT 0.020
AAR plan-6 C 0.020
AAR plan-6 HNT1 0.020
AAR plan-6 HNT2 0.020
# ------------------------------------------------------
|
