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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
ACL ACL 'DEOXY-CHLOROMETHYL-ARGININE ' non-polymer 28 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ACL
#
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
ACL CL CL CL 0.000 0.000 0.000 0.000
ACL CM C CH2 0.000 -1.541 0.811 -0.465
ACL HM1 H H 0.000 -1.318 1.766 -0.946
ACL HM2 H H 0.000 -2.143 0.987 0.429
ACL C C C 0.000 -2.304 -0.068 -1.421
ACL O O O 0.000 -1.849 -1.136 -1.752
ACL CA C CH1 0.000 -3.635 0.384 -1.963
ACL HA H H 0.000 -3.652 1.481 -2.023
ACL N N NH2 0.000 -3.836 -0.182 -3.303
ACL H2 H H 0.000 -3.963 0.428 -4.102
ACL H H H 0.000 -3.850 -1.186 -3.438
ACL CB C CH2 0.000 -4.754 -0.092 -1.034
ACL HB2 H H 0.000 -4.603 0.330 -0.038
ACL HB3 H H 0.000 -4.735 -1.182 -0.972
ACL CG C CH2 0.000 -6.104 0.366 -1.584
ACL HG2 H H 0.000 -6.251 -0.056 -2.581
ACL HG3 H H 0.000 -6.119 1.456 -1.646
ACL CD C CH2 0.000 -7.222 -0.110 -0.656
ACL HD2 H H 0.000 -7.071 0.311 0.340
ACL HD3 H H 0.000 -7.204 -1.200 -0.596
ACL NE N NH1 0.000 -8.516 0.329 -1.182
ACL HE H H 0.000 -8.557 0.863 -2.039
ACL CZ C C 0.000 -9.674 0.017 -0.513
ACL NH2 N NH2 0.000 -10.889 0.428 -1.006
ACL HH22 H H 0.000 -10.945 0.967 -1.868
ACL HH21 H H 0.000 -11.753 0.202 -0.518
ACL NH1 N N 0.000 -9.621 -0.673 0.593
ACL HH1 H H 0.000 -10.424 -0.899 1.072
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
ACL CL n/a CM START
ACL CM CL C .
ACL HM1 CM . .
ACL HM2 CM . .
ACL C CM CA .
ACL O C . .
ACL CA C CB .
ACL HA CA . .
ACL N CA H .
ACL H2 N . .
ACL H N . .
ACL CB CA CG .
ACL HB2 CB . .
ACL HB3 CB . .
ACL CG CB CD .
ACL HG2 CG . .
ACL HG3 CG . .
ACL CD CG NE .
ACL HD2 CD . .
ACL HD3 CD . .
ACL NE CD CZ .
ACL HE NE . .
ACL CZ NE NH1 .
ACL NH2 CZ HH21 .
ACL HH22 NH2 . .
ACL HH21 NH2 . .
ACL NH1 CZ HH1 .
ACL HH1 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
ACL N CA single 1.450 0.020
ACL H N single 1.010 0.020
ACL H2 N single 1.010 0.020
ACL CB CA single 1.524 0.020
ACL CA C single 1.500 0.020
ACL HA CA single 1.099 0.020
ACL CG CB single 1.524 0.020
ACL HB2 CB single 1.092 0.020
ACL HB3 CB single 1.092 0.020
ACL CD CG single 1.524 0.020
ACL HG2 CG single 1.092 0.020
ACL HG3 CG single 1.092 0.020
ACL NE CD single 1.450 0.020
ACL HD2 CD single 1.092 0.020
ACL HD3 CD single 1.092 0.020
ACL CZ NE single 1.330 0.020
ACL HE NE single 1.010 0.020
ACL NH1 CZ double 1.260 0.020
ACL NH2 CZ single 1.332 0.020
ACL HH1 NH1 single 0.954 0.020
ACL HH21 NH2 single 1.010 0.020
ACL HH22 NH2 single 1.010 0.020
ACL O C double 1.220 0.020
ACL C CM single 1.510 0.020
ACL CM CL single 1.790 0.020
ACL HM1 CM single 1.092 0.020
ACL HM2 CM single 1.092 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
ACL CL CM HM1 109.500 3.000
ACL CL CM HM2 109.500 3.000
ACL CL CM C 109.500 3.000
ACL HM1 CM HM2 107.900 3.000
ACL HM1 CM C 109.470 3.000
ACL HM2 CM C 109.470 3.000
ACL CM C O 120.500 3.000
ACL CM C CA 120.000 3.000
ACL O C CA 120.500 3.000
ACL C CA HA 108.810 3.000
ACL C CA N 109.470 3.000
ACL C CA CB 109.470 3.000
ACL HA CA N 109.470 3.000
ACL HA CA CB 108.340 3.000
ACL N CA CB 109.470 3.000
ACL CA N H2 120.000 3.000
ACL CA N H 120.000 3.000
ACL H2 N H 120.000 3.000
ACL CA CB HB2 109.470 3.000
ACL CA CB HB3 109.470 3.000
ACL CA CB CG 111.000 3.000
ACL HB2 CB HB3 107.900 3.000
ACL HB2 CB CG 109.470 3.000
ACL HB3 CB CG 109.470 3.000
ACL CB CG HG2 109.470 3.000
ACL CB CG HG3 109.470 3.000
ACL CB CG CD 111.000 3.000
ACL HG2 CG HG3 107.900 3.000
ACL HG2 CG CD 109.470 3.000
ACL HG3 CG CD 109.470 3.000
ACL CG CD HD2 109.470 3.000
ACL CG CD HD3 109.470 3.000
ACL CG CD NE 112.000 3.000
ACL HD2 CD HD3 107.900 3.000
ACL HD2 CD NE 109.470 3.000
ACL HD3 CD NE 109.470 3.000
ACL CD NE HE 118.500 3.000
ACL CD NE CZ 121.500 3.000
ACL HE NE CZ 120.000 3.000
ACL NE CZ NH2 120.000 3.000
ACL NE CZ NH1 120.000 3.000
ACL NH2 CZ NH1 120.000 3.000
ACL CZ NH2 HH22 120.000 3.000
ACL CZ NH2 HH21 120.000 3.000
ACL HH22 NH2 HH21 120.000 3.000
ACL CZ NH1 HH1 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
ACL var_1 CL CM C CA 179.985 20.000 3
ACL var_2 CM C CA CB -89.962 20.000 3
ACL var_3 C CA N H 60.051 20.000 1
ACL var_4 C CA CB CG -179.970 20.000 3
ACL var_5 CA CB CG CD 179.979 20.000 3
ACL var_6 CB CG CD NE 179.954 20.000 3
ACL var_7 CG CD NE CZ 179.997 20.000 3
ACL CONST_1 CD NE CZ NH1 0.000 0.000 0
ACL CONST_2 NE CZ NH2 HH21 180.000 0.000 0
ACL CONST_3 NE CZ NH1 HH1 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
ACL 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
ACL plan-1 N 0.020
ACL plan-1 CA 0.020
ACL plan-1 H 0.020
ACL plan-1 H2 0.020
ACL plan-2 NE 0.020
ACL plan-2 CD 0.020
ACL plan-2 CZ 0.020
ACL plan-2 HE 0.020
ACL plan-3 CZ 0.020
ACL plan-3 NE 0.020
ACL plan-3 NH1 0.020
ACL plan-3 NH2 0.020
ACL plan-3 HH1 0.020
ACL plan-3 HE 0.020
ACL plan-3 HH22 0.020
ACL plan-3 HH21 0.020
ACL plan-4 NH2 0.020
ACL plan-4 CZ 0.020
ACL plan-4 HH21 0.020
ACL plan-4 HH22 0.020
ACL plan-5 C 0.020
ACL plan-5 CA 0.020
ACL plan-5 O 0.020
ACL plan-5 CM 0.020
# ------------------------------------------------------
|
