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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
NNH NNH 'NOR-N-OMEGA-HYDROXY-L-ARGININE ' peptide 23 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NNH
#
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
NNH N N NH2 0.000 0.000 0.000 0.000
NNH HN1 H H 0.000 0.792 -0.465 0.429
NNH HN2 H H 0.000 -0.047 0.071 -1.010
NNH CA C CH1 0.000 -1.069 0.565 0.834
NNH HA H H 0.000 -1.084 1.658 0.719
NNH CB C CH2 0.000 -2.415 -0.011 0.397
NNH HB2 H H 0.000 -3.209 0.409 1.019
NNH HB3 H H 0.000 -2.400 -1.097 0.514
NNH CG C CH2 0.000 -2.672 0.342 -1.068
NNH HG2 H H 0.000 -1.877 -0.079 -1.687
NNH HG3 H H 0.000 -2.685 1.428 -1.182
NNH ND N NH1 0.000 -3.962 -0.210 -1.486
NNH HND H H 0.000 -4.525 -0.732 -0.829
NNH CE C C 0.000 -4.408 -0.020 -2.772
NNH NH2 N N 0.000 -3.684 0.654 -3.619
NNH HNH2 H H 0.000 -3.984 0.794 -4.522
NNH NH1 N NH1 0.000 -5.620 -0.538 -3.164
NNH HNH1 H H 0.000 -6.182 -1.060 -2.507
NNH OH1 O OH1 0.000 -6.079 -0.341 -4.489
NNH HO1 H H 0.000 -6.934 -0.705 -4.773
NNH C C C 0.000 -0.815 0.217 2.278
NNH O O OC -0.500 -0.218 -0.843 2.570
NNH OXT O OC -0.500 -1.202 0.988 3.184
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
NNH N n/a CA START
NNH HN1 N . .
NNH HN2 N . .
NNH CA N C .
NNH HA CA . .
NNH CB CA CG .
NNH HB2 CB . .
NNH HB3 CB . .
NNH CG CB ND .
NNH HG2 CG . .
NNH HG3 CG . .
NNH ND CG CE .
NNH HND ND . .
NNH CE ND NH1 .
NNH NH2 CE HNH2 .
NNH HNH2 NH2 . .
NNH NH1 CE OH1 .
NNH HNH1 NH1 . .
NNH OH1 NH1 HO1 .
NNH HO1 OH1 . .
NNH C CA . END
NNH O C . .
NNH 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
NNH CA N single 1.450 0.020
NNH C CA single 1.500 0.020
NNH CB CA single 1.524 0.020
NNH HA CA single 1.099 0.020
NNH O C deloc 1.250 0.020
NNH OXT C deloc 1.250 0.020
NNH CG CB single 1.524 0.020
NNH HB2 CB single 1.092 0.020
NNH HB3 CB single 1.092 0.020
NNH ND CG single 1.450 0.020
NNH HG2 CG single 1.092 0.020
NNH HG3 CG single 1.092 0.020
NNH CE ND single 1.330 0.020
NNH NH1 CE single 1.330 0.020
NNH NH2 CE double 1.260 0.020
NNH OH1 NH1 single 1.392 0.020
NNH HO1 OH1 single 0.967 0.020
NNH HN1 N single 1.010 0.020
NNH HN2 N single 1.010 0.020
NNH HND ND single 1.010 0.020
NNH HNH1 NH1 single 1.010 0.020
NNH HNH2 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
NNH HN1 N HN2 120.000 3.000
NNH HN1 N CA 120.000 3.000
NNH HN2 N CA 120.000 3.000
NNH N CA HA 109.470 3.000
NNH N CA CB 109.470 3.000
NNH N CA C 109.470 3.000
NNH HA CA CB 108.340 3.000
NNH HA CA C 108.810 3.000
NNH CB CA C 109.470 3.000
NNH CA CB HB2 109.470 3.000
NNH CA CB HB3 109.470 3.000
NNH CA CB CG 111.000 3.000
NNH HB2 CB HB3 107.900 3.000
NNH HB2 CB CG 109.470 3.000
NNH HB3 CB CG 109.470 3.000
NNH CB CG HG2 109.470 3.000
NNH CB CG HG3 109.470 3.000
NNH CB CG ND 112.000 3.000
NNH HG2 CG HG3 107.900 3.000
NNH HG2 CG ND 109.470 3.000
NNH HG3 CG ND 109.470 3.000
NNH CG ND HND 118.500 3.000
NNH CG ND CE 121.500 3.000
NNH HND ND CE 120.000 3.000
NNH ND CE NH2 120.000 3.000
NNH ND CE NH1 120.000 3.000
NNH NH2 CE NH1 120.000 3.000
NNH CE NH2 HNH2 120.000 3.000
NNH CE NH1 HNH1 120.000 3.000
NNH CE NH1 OH1 120.000 3.000
NNH HNH1 NH1 OH1 120.200 3.000
NNH NH1 OH1 HO1 120.000 3.000
NNH CA C O 118.500 3.000
NNH CA C OXT 118.500 3.000
NNH 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
NNH var_1 HN2 N CA C 175.000 20.000 1
NNH var_2 N CA CB CG -59.957 20.000 3
NNH var_3 CA CB CG ND -179.980 20.000 3
NNH var_4 CB CG ND CE -179.940 20.000 3
NNH CONST_1 CG ND CE NH1 180.000 0.000 0
NNH CONST_2 ND CE NH2 HNH2 180.000 0.000 0
NNH CONST_3 ND CE NH1 OH1 180.000 0.000 0
NNH var_5 CE NH1 OH1 HO1 179.981 20.000 1
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
NNH chir_01 CA N C CB positiv
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
NNH plan-1 N 0.020
NNH plan-1 CA 0.020
NNH plan-1 HN1 0.020
NNH plan-1 HN2 0.020
NNH plan-2 C 0.020
NNH plan-2 CA 0.020
NNH plan-2 O 0.020
NNH plan-2 OXT 0.020
NNH plan-3 ND 0.020
NNH plan-3 CG 0.020
NNH plan-3 CE 0.020
NNH plan-3 HND 0.020
NNH plan-4 CE 0.020
NNH plan-4 ND 0.020
NNH plan-4 NH1 0.020
NNH plan-4 NH2 0.020
NNH plan-4 HNH2 0.020
NNH plan-4 HND 0.020
NNH plan-4 HNH1 0.020
NNH plan-5 NH1 0.020
NNH plan-5 CE 0.020
NNH plan-5 OH1 0.020
NNH plan-5 HNH1 0.020
# ------------------------------------------------------
|
