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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
HRG HRG 'L-HOMOARGININE ' peptide 28 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HRG
#
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
HRG N N NH2 0.000 0.000 0.000 0.000
HRG HN1 H H 0.000 0.914 -0.082 -0.430
HRG HN2 H H 0.000 -0.484 0.890 -0.030
HRG CA C CH1 0.000 -0.617 -1.159 0.659
HRG HA H H 0.000 -0.717 -0.959 1.735
HRG CB C CH2 0.000 -2.000 -1.412 0.056
HRG HB1 H H 0.000 -2.420 -2.326 0.481
HRG HB2 H H 0.000 -1.909 -1.524 -1.026
HRG "CG'" C CH2 0.000 -2.918 -0.231 0.373
HRG "HG'1" H H 0.000 -2.496 0.682 -0.053
HRG "HG'2" H H 0.000 -3.006 -0.119 1.455
HRG CG C CH2 0.000 -4.302 -0.485 -0.230
HRG HG1 H H 0.000 -4.722 -1.398 0.195
HRG HG2 H H 0.000 -4.212 -0.597 -1.313
HRG CD C CH2 0.000 -5.220 0.698 0.086
HRG HD1 H H 0.000 -4.798 1.610 -0.340
HRG HD2 H H 0.000 -5.307 0.810 1.169
HRG NE N NH1 0.000 -6.545 0.454 -0.490
HRG HNE H H 0.000 -6.724 -0.398 -1.002
HRG CZ C C 0.000 -7.544 1.386 -0.334
HRG NH2 N NH2 0.000 -7.300 2.545 0.364
HRG HH22 H H 0.000 -6.384 2.726 0.771
HRG HH21 H H 0.000 -8.031 3.243 0.487
HRG NH1 N N 0.000 -8.722 1.170 -0.848
HRG HNH1 H H 0.000 -9.430 1.814 -0.746
HRG C C C 0.000 0.251 -2.374 0.453
HRG O O OC -0.500 1.088 -2.395 -0.477
HRG OXT O OC -0.500 0.135 -3.361 1.213
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
HRG N n/a CA START
HRG HN1 N . .
HRG HN2 N . .
HRG CA N C .
HRG HA CA . .
HRG CB CA "CG'" .
HRG HB1 CB . .
HRG HB2 CB . .
HRG "CG'" CB CG .
HRG "HG'1" "CG'" . .
HRG "HG'2" "CG'" . .
HRG CG "CG'" CD .
HRG HG1 CG . .
HRG HG2 CG . .
HRG CD CG NE .
HRG HD1 CD . .
HRG HD2 CD . .
HRG NE CD CZ .
HRG HNE NE . .
HRG CZ NE NH1 .
HRG NH2 CZ HH21 .
HRG HH22 NH2 . .
HRG HH21 NH2 . .
HRG NH1 CZ HNH1 .
HRG HNH1 NH1 . .
HRG C CA . END
HRG O C . .
HRG 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
HRG CA N single 1.450 0.020
HRG CB CA single 1.524 0.020
HRG C CA single 1.500 0.020
HRG HA CA single 1.099 0.020
HRG "CG'" CB single 1.524 0.020
HRG HB1 CB single 1.092 0.020
HRG HB2 CB single 1.092 0.020
HRG CG "CG'" single 1.524 0.020
HRG CD CG single 1.524 0.020
HRG HG1 CG single 1.092 0.020
HRG HG2 CG single 1.092 0.020
HRG "HG'1" "CG'" single 1.092 0.020
HRG "HG'2" "CG'" single 1.092 0.020
HRG NE CD single 1.450 0.020
HRG HD1 CD single 1.092 0.020
HRG HD2 CD single 1.092 0.020
HRG CZ NE single 1.330 0.020
HRG NH1 CZ double 1.260 0.020
HRG NH2 CZ single 1.332 0.020
HRG O C deloc 1.250 0.020
HRG OXT C deloc 1.250 0.020
HRG HN1 N single 1.010 0.020
HRG HN2 N single 1.010 0.020
HRG HNE NE single 1.010 0.020
HRG HNH1 NH1 single 0.954 0.020
HRG HH21 NH2 single 1.010 0.020
HRG 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
HRG HN1 N HN2 120.000 3.000
HRG HN1 N CA 120.000 3.000
HRG HN2 N CA 120.000 3.000
HRG N CA HA 109.470 3.000
HRG N CA CB 109.470 3.000
HRG N CA C 109.470 3.000
HRG HA CA CB 108.340 3.000
HRG HA CA C 108.810 3.000
HRG CB CA C 109.470 3.000
HRG CA CB HB1 109.470 3.000
HRG CA CB HB2 109.470 3.000
HRG CA CB "CG'" 111.000 3.000
HRG HB1 CB HB2 107.900 3.000
HRG HB1 CB "CG'" 109.470 3.000
HRG HB2 CB "CG'" 109.470 3.000
HRG CB "CG'" "HG'1" 109.470 3.000
HRG CB "CG'" "HG'2" 109.470 3.000
HRG CB "CG'" CG 111.000 3.000
HRG "HG'1" "CG'" "HG'2" 107.900 3.000
HRG "HG'1" "CG'" CG 109.470 3.000
HRG "HG'2" "CG'" CG 109.470 3.000
HRG "CG'" CG HG1 109.470 3.000
HRG "CG'" CG HG2 109.470 3.000
HRG "CG'" CG CD 111.000 3.000
HRG HG1 CG HG2 107.900 3.000
HRG HG1 CG CD 109.470 3.000
HRG HG2 CG CD 109.470 3.000
HRG CG CD HD1 109.470 3.000
HRG CG CD HD2 109.470 3.000
HRG CG CD NE 112.000 3.000
HRG HD1 CD HD2 107.900 3.000
HRG HD1 CD NE 109.470 3.000
HRG HD2 CD NE 109.470 3.000
HRG CD NE HNE 118.500 3.000
HRG CD NE CZ 121.500 3.000
HRG HNE NE CZ 120.000 3.000
HRG NE CZ NH2 120.000 3.000
HRG NE CZ NH1 120.000 3.000
HRG NH2 CZ NH1 120.000 3.000
HRG CZ NH2 HH22 120.000 3.000
HRG CZ NH2 HH21 120.000 3.000
HRG HH22 NH2 HH21 120.000 3.000
HRG CZ NH1 HNH1 120.000 3.000
HRG CA C O 118.500 3.000
HRG CA C OXT 118.500 3.000
HRG 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
HRG var_1 HN2 N CA C 175.000 20.000 1
HRG var_2 N CA CB "CG'" -65.015 20.000 3
HRG var_3 CA CB "CG'" CG -179.979 20.000 3
HRG var_4 CB "CG'" CG CD -179.979 20.000 3
HRG var_5 "CG'" CG CD NE -179.947 20.000 3
HRG var_6 CG CD NE CZ -179.977 20.000 3
HRG CONST_1 CD NE CZ NH1 180.000 0.000 0
HRG CONST_2 NE CZ NH2 HH21 180.000 0.000 0
HRG CONST_3 NE CZ NH1 HNH1 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
HRG 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
HRG plan-1 N 0.020
HRG plan-1 CA 0.020
HRG plan-1 HN1 0.020
HRG plan-1 HN2 0.020
HRG plan-2 NE 0.020
HRG plan-2 CD 0.020
HRG plan-2 CZ 0.020
HRG plan-2 HNE 0.020
HRG plan-3 CZ 0.020
HRG plan-3 NE 0.020
HRG plan-3 NH1 0.020
HRG plan-3 NH2 0.020
HRG plan-3 HNH1 0.020
HRG plan-3 HNE 0.020
HRG plan-3 HH22 0.020
HRG plan-3 HH21 0.020
HRG plan-4 NH2 0.020
HRG plan-4 CZ 0.020
HRG plan-4 HH21 0.020
HRG plan-4 HH22 0.020
HRG plan-5 C 0.020
HRG plan-5 CA 0.020
HRG plan-5 O 0.020
HRG plan-5 OXT 0.020
# ------------------------------------------------------
|
