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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
MYN MYN '(2S)-amino[(4R)-2-amino-1,4,5,6-tetr' peptide 23 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MYN
#
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
MYN N N NH2 0.000 0.000 0.000 0.000
MYN HN1 H H 0.000 0.271 0.834 -0.508
MYN HN2 H H 0.000 0.613 -0.364 0.720
MYN CA C CH1 0.000 -1.269 -0.675 -0.305
MYN H4 H H 0.000 -1.064 -1.674 -0.714
MYN CB C CH1 0.000 -2.097 -0.807 0.975
MYN H20 H H 0.000 -3.050 -1.303 0.741
MYN N1 N N 0.000 -2.366 0.522 1.513
MYN CZ C C 0.000 -2.356 0.801 2.775
MYN NZ N NH2 0.000 -2.645 2.085 3.173
MYN HNZ2 H H 0.000 -2.864 2.806 2.488
MYN HNZ1 H H 0.000 -2.645 2.338 4.159
MYN NE N NH1 0.000 -2.067 -0.141 3.733
MYN HNE H H 0.000 -1.876 0.135 4.685
MYN CD C CH2 0.000 -2.043 -1.560 3.344
MYN H22 H H 0.000 -3.059 -1.947 3.246
MYN H22A H H 0.000 -1.501 -2.150 4.086
MYN CG C CH2 0.000 -1.325 -1.652 1.990
MYN H21A H H 0.000 -1.295 -2.691 1.654
MYN H21 H H 0.000 -0.305 -1.272 2.082
MYN C C C 0.000 -2.036 0.134 -1.318
MYN O O OC -0.500 -1.771 1.346 -1.482
MYN OXT O OC -0.500 -2.940 -0.405 -1.995
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
MYN N n/a CA START
MYN HN1 N . .
MYN HN2 N . .
MYN CA N C .
MYN H4 CA . .
MYN CB CA N1 .
MYN H20 CB . .
MYN N1 CB CZ .
MYN CZ N1 NE .
MYN NZ CZ HNZ1 .
MYN HNZ2 NZ . .
MYN HNZ1 NZ . .
MYN NE CZ CD .
MYN HNE NE . .
MYN CD NE CG .
MYN H22 CD . .
MYN H22A CD . .
MYN CG CD H21 .
MYN H21A CG . .
MYN H21 CG . .
MYN C CA . END
MYN O C . .
MYN OXT C . .
MYN CB CG . ADD
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
MYN CA N single 1.450 0.020
MYN C CA single 1.500 0.020
MYN H4 CA single 1.099 0.020
MYN O C deloc 1.250 0.020
MYN OXT C deloc 1.250 0.020
MYN CB CA single 1.524 0.020
MYN N1 CB single 1.455 0.020
MYN H20 CB single 1.099 0.020
MYN CB CG single 1.524 0.020
MYN H21 CG single 1.092 0.020
MYN H21A CG single 1.092 0.020
MYN CG CD single 1.524 0.020
MYN CD NE single 1.450 0.020
MYN H22 CD single 1.092 0.020
MYN H22A CD single 1.092 0.020
MYN NE CZ single 1.330 0.020
MYN NZ CZ single 1.332 0.020
MYN CZ N1 double 1.260 0.020
MYN HN1 N single 1.010 0.020
MYN HN2 N single 1.010 0.020
MYN HNE NE single 1.010 0.020
MYN HNZ1 NZ single 1.010 0.020
MYN HNZ2 NZ 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
MYN HN1 N HN2 120.000 3.000
MYN HN1 N CA 120.000 3.000
MYN HN2 N CA 120.000 3.000
MYN N CA H4 109.470 3.000
MYN N CA CB 109.470 3.000
MYN N CA C 109.470 3.000
MYN H4 CA CB 108.340 3.000
MYN H4 CA C 108.810 3.000
MYN CB CA C 109.470 3.000
MYN CA CB H20 108.340 3.000
MYN CA CB N1 105.000 3.000
MYN CA CB CG 111.000 3.000
MYN H20 CB N1 109.470 3.000
MYN H20 CB CG 108.340 3.000
MYN N1 CB CG 105.000 3.000
MYN CB N1 CZ 121.000 3.000
MYN N1 CZ NZ 120.000 3.000
MYN N1 CZ NE 120.000 3.000
MYN NZ CZ NE 120.000 3.000
MYN CZ NZ HNZ2 120.000 3.000
MYN CZ NZ HNZ1 120.000 3.000
MYN HNZ2 NZ HNZ1 120.000 3.000
MYN CZ NE HNE 120.000 3.000
MYN CZ NE CD 121.500 3.000
MYN HNE NE CD 118.500 3.000
MYN NE CD H22 109.470 3.000
MYN NE CD H22A 109.470 3.000
MYN NE CD CG 112.000 3.000
MYN H22 CD H22A 107.900 3.000
MYN H22 CD CG 109.470 3.000
MYN H22A CD CG 109.470 3.000
MYN CD CG H21A 109.470 3.000
MYN CD CG H21 109.470 3.000
MYN CD CG CB 111.000 3.000
MYN H21A CG H21 107.900 3.000
MYN H21A CG CB 109.470 3.000
MYN H21 CG CB 109.470 3.000
MYN CA C O 118.500 3.000
MYN CA C OXT 118.500 3.000
MYN 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
MYN var_1 HN2 N CA C 175.000 20.000 1
MYN var_2 N CA CB N1 59.957 20.000 3
MYN var_3 CA CB CG CD 180.000 20.000 3
MYN var_4 CA CB N1 CZ -150.000 20.000 3
MYN CONST_1 CB N1 CZ NE 0.000 0.000 0
MYN CONST_2 N1 CZ NZ HNZ1 180.000 0.000 0
MYN CONST_3 N1 CZ NE CD 0.000 0.000 0
MYN var_5 CZ NE CD CG 30.000 20.000 3
MYN var_6 NE CD CG CB -60.000 20.000 3
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
MYN chir_01 CA N C CB positiv
MYN chir_02 CB CA CG N1 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
MYN plan-1 N 0.020
MYN plan-1 CA 0.020
MYN plan-1 HN1 0.020
MYN plan-1 HN2 0.020
MYN plan-2 C 0.020
MYN plan-2 CA 0.020
MYN plan-2 O 0.020
MYN plan-2 OXT 0.020
MYN plan-3 NE 0.020
MYN plan-3 CD 0.020
MYN plan-3 CZ 0.020
MYN plan-3 HNE 0.020
MYN plan-4 CZ 0.020
MYN plan-4 NE 0.020
MYN plan-4 N1 0.020
MYN plan-4 NZ 0.020
MYN plan-4 HNE 0.020
MYN plan-4 HNZ2 0.020
MYN plan-4 HNZ1 0.020
MYN plan-5 N1 0.020
MYN plan-5 CB 0.020
MYN plan-5 CZ 0.020
MYN plan-6 NZ 0.020
MYN plan-6 CZ 0.020
MYN plan-6 HNZ1 0.020
MYN plan-6 HNZ2 0.020
# ------------------------------------------------------
|
