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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
CMA CMA 'N2-(CARBOXYETHYL)-L-ARGININE ' non-polymer 33 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CMA
#
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
CMA OXT O OC -0.500 0.000 0.000 0.000
CMA C C C 0.000 -0.893 -0.861 -0.157
CMA O O OC -0.500 -0.604 -1.982 -0.633
CMA CA C CH1 0.000 -2.317 -0.550 0.227
CMA HA H H 0.000 -2.824 -1.475 0.536
CMA N N NH1 0.000 -2.325 0.408 1.340
CMA H H H 0.000 -2.338 1.416 1.268
CMA C1 C CH2 0.000 -2.313 -0.382 2.578
CMA H11 H H 0.000 -1.414 -1.002 2.603
CMA H12 H H 0.000 -3.197 -1.023 2.608
CMA C2 C CH2 0.000 -2.321 0.557 3.784
CMA H21 H H 0.000 -3.219 1.177 3.755
CMA H22 H H 0.000 -1.437 1.197 3.751
CMA C3 C C 0.000 -2.309 -0.253 5.054
CMA O2 O OC -0.500 -2.313 0.322 6.165
CMA O1 O OC -0.500 -2.295 -1.503 4.997
CMA CB C CH2 0.000 -3.047 0.056 -0.973
CMA HB1 H H 0.000 -3.040 -0.656 -1.801
CMA HB2 H H 0.000 -2.542 0.974 -1.280
CMA CG C CH2 0.000 -4.492 0.374 -0.582
CMA HG1 H H 0.000 -4.497 1.086 0.246
CMA HG2 H H 0.000 -4.995 -0.545 -0.273
CMA CD C CH2 0.000 -5.223 0.979 -1.783
CMA HD1 H H 0.000 -5.217 0.266 -2.609
CMA HD2 H H 0.000 -4.718 1.897 -2.091
CMA NE N NH1 0.000 -6.606 1.283 -1.409
CMA HE H H 0.000 -6.931 1.086 -0.474
CMA CZ C C 0.000 -7.461 1.838 -2.332
CMA NH2 N N 0.000 -7.040 2.094 -3.539
CMA HH21 H H 0.000 -6.134 1.900 -3.797
CMA NH1 N NH2 0.000 -8.759 2.122 -1.982
CMA HH12 H H 0.000 -9.100 1.928 -1.043
CMA HH11 H H 0.000 -9.402 2.533 -2.656
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
CMA OXT n/a C START
CMA C OXT CA .
CMA O C . .
CMA CA C CB .
CMA HA CA . .
CMA N CA C1 .
CMA H N . .
CMA C1 N C2 .
CMA H11 C1 . .
CMA H12 C1 . .
CMA C2 C1 C3 .
CMA H21 C2 . .
CMA H22 C2 . .
CMA C3 C2 O1 .
CMA O2 C3 . .
CMA O1 C3 . .
CMA CB CA CG .
CMA HB1 CB . .
CMA HB2 CB . .
CMA CG CB CD .
CMA HG1 CG . .
CMA HG2 CG . .
CMA CD CG NE .
CMA HD1 CD . .
CMA HD2 CD . .
CMA NE CD CZ .
CMA HE NE . .
CMA CZ NE NH1 .
CMA NH2 CZ HH21 .
CMA HH21 NH2 . .
CMA NH1 CZ HH11 .
CMA HH12 NH1 . .
CMA 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
CMA CB CA single 1.524 0.020
CMA CA C single 1.500 0.020
CMA N CA single 1.450 0.020
CMA HA CA single 1.099 0.020
CMA CG CB single 1.524 0.020
CMA HB1 CB single 1.092 0.020
CMA HB2 CB single 1.092 0.020
CMA O C deloc 1.250 0.020
CMA C OXT deloc 1.250 0.020
CMA C2 C1 single 1.524 0.020
CMA C1 N single 1.450 0.020
CMA H11 C1 single 1.092 0.020
CMA H12 C1 single 1.092 0.020
CMA C3 C2 single 1.510 0.020
CMA H21 C2 single 1.092 0.020
CMA H22 C2 single 1.092 0.020
CMA O1 C3 deloc 1.250 0.020
CMA O2 C3 deloc 1.250 0.020
CMA H N single 1.010 0.020
CMA CD CG single 1.524 0.020
CMA HG1 CG single 1.092 0.020
CMA HG2 CG single 1.092 0.020
CMA NE CD single 1.450 0.020
CMA HD1 CD single 1.092 0.020
CMA HD2 CD single 1.092 0.020
CMA CZ NE single 1.330 0.020
CMA HE NE single 1.010 0.020
CMA NH1 CZ single 1.332 0.020
CMA NH2 CZ double 1.260 0.020
CMA HH11 NH1 single 1.010 0.020
CMA HH12 NH1 single 1.010 0.020
CMA HH21 NH2 single 0.954 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
CMA OXT C O 123.000 3.000
CMA OXT C CA 118.500 3.000
CMA O C CA 118.500 3.000
CMA C CA HA 108.810 3.000
CMA C CA N 111.600 3.000
CMA C CA CB 109.470 3.000
CMA HA CA N 108.550 3.000
CMA HA CA CB 108.340 3.000
CMA N CA CB 110.000 3.000
CMA CA N H 118.500 3.000
CMA CA N C1 120.000 3.000
CMA H N C1 118.500 3.000
CMA N C1 H11 109.470 3.000
CMA N C1 H12 109.470 3.000
CMA N C1 C2 112.000 3.000
CMA H11 C1 H12 107.900 3.000
CMA H11 C1 C2 109.470 3.000
CMA H12 C1 C2 109.470 3.000
CMA C1 C2 H21 109.470 3.000
CMA C1 C2 H22 109.470 3.000
CMA C1 C2 C3 109.470 3.000
CMA H21 C2 H22 107.900 3.000
CMA H21 C2 C3 109.470 3.000
CMA H22 C2 C3 109.470 3.000
CMA C2 C3 O2 118.500 3.000
CMA C2 C3 O1 118.500 3.000
CMA O2 C3 O1 123.000 3.000
CMA CA CB HB1 109.470 3.000
CMA CA CB HB2 109.470 3.000
CMA CA CB CG 111.000 3.000
CMA HB1 CB HB2 107.900 3.000
CMA HB1 CB CG 109.470 3.000
CMA HB2 CB CG 109.470 3.000
CMA CB CG HG1 109.470 3.000
CMA CB CG HG2 109.470 3.000
CMA CB CG CD 111.000 3.000
CMA HG1 CG HG2 107.900 3.000
CMA HG1 CG CD 109.470 3.000
CMA HG2 CG CD 109.470 3.000
CMA CG CD HD1 109.470 3.000
CMA CG CD HD2 109.470 3.000
CMA CG CD NE 112.000 3.000
CMA HD1 CD HD2 107.900 3.000
CMA HD1 CD NE 109.470 3.000
CMA HD2 CD NE 109.470 3.000
CMA CD NE HE 118.500 3.000
CMA CD NE CZ 121.500 3.000
CMA HE NE CZ 120.000 3.000
CMA NE CZ NH2 120.000 3.000
CMA NE CZ NH1 120.000 3.000
CMA NH2 CZ NH1 120.000 3.000
CMA CZ NH2 HH21 120.000 3.000
CMA CZ NH1 HH12 120.000 3.000
CMA CZ NH1 HH11 120.000 3.000
CMA 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
CMA var_1 OXT C CA CB 89.993 20.000 3
CMA var_2 C CA N C1 -89.961 20.000 3
CMA var_3 CA N C1 C2 179.979 20.000 3
CMA var_4 N C1 C2 C3 179.967 20.000 3
CMA var_5 C1 C2 C3 O1 -0.011 20.000 3
CMA var_6 C CA CB CG -179.966 20.000 3
CMA var_7 CA CB CG CD -179.956 20.000 3
CMA var_8 CB CG CD NE -179.972 20.000 3
CMA var_9 CG CD NE CZ -179.972 20.000 3
CMA CONST_1 CD NE CZ NH1 180.000 0.000 0
CMA CONST_2 NE CZ NH2 HH21 0.000 0.000 0
CMA CONST_3 NE 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
CMA chir_01 CA CB C N 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
CMA plan-1 C 0.020
CMA plan-1 CA 0.020
CMA plan-1 O 0.020
CMA plan-1 OXT 0.020
CMA plan-2 C3 0.020
CMA plan-2 C2 0.020
CMA plan-2 O1 0.020
CMA plan-2 O2 0.020
CMA plan-3 N 0.020
CMA plan-3 CA 0.020
CMA plan-3 C1 0.020
CMA plan-3 H 0.020
CMA plan-4 NE 0.020
CMA plan-4 CD 0.020
CMA plan-4 CZ 0.020
CMA plan-4 HE 0.020
CMA plan-5 CZ 0.020
CMA plan-5 NE 0.020
CMA plan-5 NH1 0.020
CMA plan-5 NH2 0.020
CMA plan-5 HH21 0.020
CMA plan-5 HE 0.020
CMA plan-5 HH12 0.020
CMA plan-5 HH11 0.020
CMA plan-6 NH1 0.020
CMA plan-6 CZ 0.020
CMA plan-6 HH11 0.020
CMA plan-6 HH12 0.020
# ------------------------------------------------------
|
