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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
MNV MNV 'N-METHYL-C-AMINO VALINE ' non-polymer 23 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MNV
#
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
MNV O O O 0.000 0.000 0.000 0.000
MNV C C C 0.000 -0.897 -0.411 -0.705
MNV NT N NH2 0.000 -0.887 -1.689 -1.129
MNV HNT2 H H 0.000 -1.634 -2.038 -1.718
MNV HNT1 H H 0.000 -0.133 -2.310 -0.862
MNV CA C CH1 0.000 -2.022 0.506 -1.104
MNV HA H H 0.000 -1.650 1.539 -1.159
MNV CB C CH1 0.000 -3.143 0.423 -0.068
MNV HB H H 0.000 -3.515 -0.610 -0.014
MNV CG2 C CH3 0.000 -4.285 1.355 -0.474
MNV HG23 H H 0.000 -4.659 1.065 -1.421
MNV HG22 H H 0.000 -5.061 1.298 0.244
MNV HG21 H H 0.000 -3.927 2.351 -0.527
MNV CG1 C CH3 0.000 -2.604 0.844 1.300
MNV HG13 H H 0.000 -1.813 0.199 1.583
MNV HG12 H H 0.000 -2.246 1.839 1.249
MNV HG11 H H 0.000 -3.380 0.786 2.020
MNV N N NH1 0.000 -2.540 0.103 -2.419
MNV H H H 0.000 -3.284 -0.557 -2.597
MNV CN C CH3 0.000 -1.766 0.844 -3.424
MNV HN3 H H 0.000 -1.892 1.886 -3.275
MNV HN2 H H 0.000 -0.738 0.600 -3.334
MNV HN1 H H 0.000 -2.103 0.586 -4.396
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
MNV O n/a C START
MNV C O CA .
MNV NT C HNT1 .
MNV HNT2 NT . .
MNV HNT1 NT . .
MNV CA C N .
MNV HA CA . .
MNV CB CA CG1 .
MNV HB CB . .
MNV CG2 CB HG21 .
MNV HG23 CG2 . .
MNV HG22 CG2 . .
MNV HG21 CG2 . .
MNV CG1 CB HG11 .
MNV HG13 CG1 . .
MNV HG12 CG1 . .
MNV HG11 CG1 . .
MNV N CA CN .
MNV H N . .
MNV CN N HN1 .
MNV HN3 CN . .
MNV HN2 CN . .
MNV HN1 CN . 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
MNV CN N single 1.450 0.020
MNV N CA single 1.450 0.020
MNV H N single 1.010 0.020
MNV HN1 CN single 1.059 0.020
MNV HN2 CN single 1.059 0.020
MNV HN3 CN single 1.059 0.020
MNV CB CA single 1.524 0.020
MNV CA C single 1.500 0.020
MNV HA CA single 1.099 0.020
MNV CG1 CB single 1.524 0.020
MNV CG2 CB single 1.524 0.020
MNV HB CB single 1.099 0.020
MNV HG11 CG1 single 1.059 0.020
MNV HG12 CG1 single 1.059 0.020
MNV HG13 CG1 single 1.059 0.020
MNV HG21 CG2 single 1.059 0.020
MNV HG22 CG2 single 1.059 0.020
MNV HG23 CG2 single 1.059 0.020
MNV C O double 1.220 0.020
MNV NT C single 1.332 0.020
MNV HNT1 NT single 1.010 0.020
MNV HNT2 NT 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
MNV O C NT 123.000 3.000
MNV O C CA 120.500 3.000
MNV NT C CA 120.000 3.000
MNV C NT HNT2 120.000 3.000
MNV C NT HNT1 120.000 3.000
MNV HNT2 NT HNT1 120.000 3.000
MNV C CA HA 108.810 3.000
MNV C CA CB 109.470 3.000
MNV C CA N 111.600 3.000
MNV HA CA CB 108.340 3.000
MNV HA CA N 108.550 3.000
MNV CB CA N 110.000 3.000
MNV CA CB HB 108.340 3.000
MNV CA CB CG2 111.000 3.000
MNV CA CB CG1 111.000 3.000
MNV HB CB CG2 108.340 3.000
MNV HB CB CG1 108.340 3.000
MNV CG2 CB CG1 111.000 3.000
MNV CB CG2 HG23 109.470 3.000
MNV CB CG2 HG22 109.470 3.000
MNV CB CG2 HG21 109.470 3.000
MNV HG23 CG2 HG22 109.470 3.000
MNV HG23 CG2 HG21 109.470 3.000
MNV HG22 CG2 HG21 109.470 3.000
MNV CB CG1 HG13 109.470 3.000
MNV CB CG1 HG12 109.470 3.000
MNV CB CG1 HG11 109.470 3.000
MNV HG13 CG1 HG12 109.470 3.000
MNV HG13 CG1 HG11 109.470 3.000
MNV HG12 CG1 HG11 109.470 3.000
MNV CA N H 118.500 3.000
MNV CA N CN 120.000 3.000
MNV H N CN 118.500 3.000
MNV N CN HN3 109.470 3.000
MNV N CN HN2 109.470 3.000
MNV N CN HN1 109.470 3.000
MNV HN3 CN HN2 109.470 3.000
MNV HN3 CN HN1 109.470 3.000
MNV HN2 CN HN1 109.470 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
MNV CONST_1 O C NT HNT1 0.000 0.000 0
MNV var_1 O C CA N 150.014 20.000 3
MNV var_2 C CA CB CG1 59.974 20.000 3
MNV var_3 CA CB CG2 HG21 -59.957 20.000 3
MNV var_4 CA CB CG1 HG11 -179.958 20.000 3
MNV var_5 C CA N CN -89.938 20.000 3
MNV var_6 CA N CN HN1 179.975 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
MNV chir_01 CA N CB C negativ
MNV chir_02 CB CA CG1 CG2 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
MNV plan-1 N 0.020
MNV plan-1 CN 0.020
MNV plan-1 CA 0.020
MNV plan-1 H 0.020
MNV plan-2 C 0.020
MNV plan-2 CA 0.020
MNV plan-2 O 0.020
MNV plan-2 NT 0.020
MNV plan-2 HNT2 0.020
MNV plan-2 HNT1 0.020
MNV plan-3 NT 0.020
MNV plan-3 C 0.020
MNV plan-3 HNT1 0.020
MNV plan-3 HNT2 0.020
# ------------------------------------------------------
|
