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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
SUG SUG 'N~2~-(3-CARBOXYPROPANOYL)-L-ARGININE' non-polymer 35 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SUG
#
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
SUG OXT O O 0.000 0.000 0.000 0.000
SUG CV C C 0.000 -1.118 0.033 -0.468
SUG CW C CH2 0.000 -1.452 1.022 -1.555
SUG HW1 H H 0.000 -2.257 1.677 -1.216
SUG HW2 H H 0.000 -1.775 0.484 -2.449
SUG CX C CH2 0.000 -0.214 1.859 -1.881
SUG HX1 H H 0.000 0.590 1.202 -2.219
SUG HX2 H H 0.000 0.108 2.395 -0.985
SUG CY C C 0.000 -0.547 2.848 -2.967
SUG OD2 O OC -0.500 0.330 3.635 -3.387
SUG OD1 O OC -0.500 -1.700 2.882 -3.450
SUG N N NH1 0.000 -2.063 -0.816 -0.016
SUG HN H H 0.000 -2.994 -0.789 -0.406
SUG CA C CH1 0.000 -1.739 -1.777 1.040
SUG HA H H 0.000 -1.023 -1.324 1.741
SUG C C C 0.000 -1.129 -3.012 0.427
SUG O O OC -0.500 -0.975 -3.083 -0.813
SUG O2 O OC -0.500 -0.776 -3.964 1.157
SUG CB C CH2 0.000 -3.016 -2.159 1.792
SUG HB1 H H 0.000 -2.790 -2.942 2.519
SUG HB2 H H 0.000 -3.759 -2.527 1.082
SUG CG C CH2 0.000 -3.567 -0.930 2.518
SUG HG1 H H 0.000 -3.792 -0.148 1.790
SUG HG2 H H 0.000 -2.822 -0.563 3.227
SUG CD C CH2 0.000 -4.844 -1.312 3.269
SUG HD1 H H 0.000 -4.617 -2.095 3.996
SUG HD2A H H 0.000 -5.587 -1.680 2.559
SUG NE N NH1 0.000 -5.372 -0.136 3.965
SUG HNE H H 0.000 -4.891 0.750 3.895
SUG CZ C C 0.000 -6.521 -0.237 4.711
SUG NH2 N NH2 0.000 -7.017 0.867 5.364
SUG HH22 H H 0.000 -6.543 1.766 5.303
SUG HH21 H H 0.000 -7.868 0.805 5.920
SUG NH1 N N 0.000 -7.142 -1.379 4.801
SUG HH1 H H 0.000 -6.807 -2.160 4.350
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
SUG OXT n/a CV START
SUG CV OXT N .
SUG CW CV CX .
SUG HW1 CW . .
SUG HW2 CW . .
SUG CX CW CY .
SUG HX1 CX . .
SUG HX2 CX . .
SUG CY CX OD1 .
SUG OD2 CY . .
SUG OD1 CY . .
SUG N CV CA .
SUG HN N . .
SUG CA N CB .
SUG HA CA . .
SUG C CA O2 .
SUG O C . .
SUG O2 C . .
SUG CB CA CG .
SUG HB1 CB . .
SUG HB2 CB . .
SUG CG CB CD .
SUG HG1 CG . .
SUG HG2 CG . .
SUG CD CG NE .
SUG HD1 CD . .
SUG HD2A CD . .
SUG NE CD CZ .
SUG HNE NE . .
SUG CZ NE NH1 .
SUG NH2 CZ HH21 .
SUG HH22 NH2 . .
SUG HH21 NH2 . .
SUG NH1 CZ HH1 .
SUG 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
SUG O2 C deloc 1.250 0.020
SUG CA N single 1.450 0.020
SUG N CV single 1.330 0.020
SUG HN N single 1.010 0.020
SUG CB CA single 1.524 0.020
SUG C CA single 1.500 0.020
SUG HA CA single 1.099 0.020
SUG CG CB single 1.524 0.020
SUG HB1 CB single 1.092 0.020
SUG HB2 CB single 1.092 0.020
SUG CD CG single 1.524 0.020
SUG HG1 CG single 1.092 0.020
SUG HG2 CG single 1.092 0.020
SUG NE CD single 1.450 0.020
SUG HD1 CD single 1.092 0.020
SUG HD2A CD single 1.092 0.020
SUG CZ NE single 1.330 0.020
SUG HNE NE single 1.010 0.020
SUG NH1 CZ double 1.260 0.020
SUG NH2 CZ single 1.332 0.020
SUG HH1 NH1 single 0.954 0.020
SUG HH21 NH2 single 1.010 0.020
SUG HH22 NH2 single 1.010 0.020
SUG O C deloc 1.250 0.020
SUG CX CW single 1.524 0.020
SUG CW CV single 1.510 0.020
SUG HW1 CW single 1.092 0.020
SUG HW2 CW single 1.092 0.020
SUG CY CX single 1.510 0.020
SUG HX1 CX single 1.092 0.020
SUG HX2 CX single 1.092 0.020
SUG OD1 CY deloc 1.250 0.020
SUG OD2 CY deloc 1.250 0.020
SUG CV OXT double 1.220 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
SUG OXT CV CW 120.500 3.000
SUG OXT CV N 123.000 3.000
SUG CW CV N 116.500 3.000
SUG CV CW HW1 109.470 3.000
SUG CV CW HW2 109.470 3.000
SUG CV CW CX 109.470 3.000
SUG HW1 CW HW2 107.900 3.000
SUG HW1 CW CX 109.470 3.000
SUG HW2 CW CX 109.470 3.000
SUG CW CX HX1 109.470 3.000
SUG CW CX HX2 109.470 3.000
SUG CW CX CY 109.470 3.000
SUG HX1 CX HX2 107.900 3.000
SUG HX1 CX CY 109.470 3.000
SUG HX2 CX CY 109.470 3.000
SUG CX CY OD2 118.500 3.000
SUG CX CY OD1 118.500 3.000
SUG OD2 CY OD1 123.000 3.000
SUG CV N HN 120.000 3.000
SUG CV N CA 121.500 3.000
SUG HN N CA 118.500 3.000
SUG N CA HA 108.550 3.000
SUG N CA C 111.600 3.000
SUG N CA CB 110.000 3.000
SUG HA CA C 108.810 3.000
SUG HA CA CB 108.340 3.000
SUG C CA CB 109.470 3.000
SUG CA C O 118.500 3.000
SUG CA C O2 118.500 3.000
SUG O C O2 123.000 3.000
SUG CA CB HB1 109.470 3.000
SUG CA CB HB2 109.470 3.000
SUG CA CB CG 111.000 3.000
SUG HB1 CB HB2 107.900 3.000
SUG HB1 CB CG 109.470 3.000
SUG HB2 CB CG 109.470 3.000
SUG CB CG HG1 109.470 3.000
SUG CB CG HG2 109.470 3.000
SUG CB CG CD 111.000 3.000
SUG HG1 CG HG2 107.900 3.000
SUG HG1 CG CD 109.470 3.000
SUG HG2 CG CD 109.470 3.000
SUG CG CD HD1 109.470 3.000
SUG CG CD HD2A 109.470 3.000
SUG CG CD NE 112.000 3.000
SUG HD1 CD HD2A 107.900 3.000
SUG HD1 CD NE 109.470 3.000
SUG HD2A CD NE 109.470 3.000
SUG CD NE HNE 118.500 3.000
SUG CD NE CZ 121.500 3.000
SUG HNE NE CZ 120.000 3.000
SUG NE CZ NH2 120.000 3.000
SUG NE CZ NH1 120.000 3.000
SUG NH2 CZ NH1 120.000 3.000
SUG CZ NH2 HH22 120.000 3.000
SUG CZ NH2 HH21 120.000 3.000
SUG HH22 NH2 HH21 120.000 3.000
SUG 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
SUG var_1 OXT CV CW CX -0.054 20.000 3
SUG var_2 CV CW CX CY -179.980 20.000 3
SUG var_3 CW CX CY OD1 0.039 20.000 3
SUG CONST_1 OXT CV N CA 0.000 0.000 0
SUG var_4 CV N CA CB 154.981 20.000 3
SUG var_5 N CA C O2 179.998 20.000 3
SUG var_6 N CA CB CG -65.018 20.000 3
SUG var_7 CA CB CG CD 179.987 20.000 3
SUG var_8 CB CG CD NE -179.984 20.000 3
SUG var_9 CG CD NE CZ -179.976 20.000 3
SUG CONST_2 CD NE CZ NH1 0.000 0.000 0
SUG CONST_3 NE CZ NH2 HH21 180.000 0.000 0
SUG CONST_4 NE CZ NH1 HH1 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
SUG 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
SUG plan-1 N 0.020
SUG plan-1 CA 0.020
SUG plan-1 CV 0.020
SUG plan-1 HN 0.020
SUG plan-2 NE 0.020
SUG plan-2 CD 0.020
SUG plan-2 CZ 0.020
SUG plan-2 HNE 0.020
SUG plan-3 CZ 0.020
SUG plan-3 NE 0.020
SUG plan-3 NH1 0.020
SUG plan-3 NH2 0.020
SUG plan-3 HH1 0.020
SUG plan-3 HNE 0.020
SUG plan-3 HH22 0.020
SUG plan-3 HH21 0.020
SUG plan-4 NH2 0.020
SUG plan-4 CZ 0.020
SUG plan-4 HH21 0.020
SUG plan-4 HH22 0.020
SUG plan-5 C 0.020
SUG plan-5 O2 0.020
SUG plan-5 CA 0.020
SUG plan-5 O 0.020
SUG plan-6 CY 0.020
SUG plan-6 CX 0.020
SUG plan-6 OD1 0.020
SUG plan-6 OD2 0.020
SUG plan-7 CV 0.020
SUG plan-7 N 0.020
SUG plan-7 CW 0.020
SUG plan-7 OXT 0.020
SUG plan-7 HN 0.020
# ------------------------------------------------------
|
