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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
MHW MHW '3-HYDROXYPICOLINIC ACID ' non-polymer 14 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MHW
#
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
MHW OXT O OC -0.500 0.000 0.000 0.000
MHW C C C 0.000 -1.217 -0.288 -0.008
MHW O O OC -0.500 -1.578 -1.486 -0.023
MHW CA C CR6 0.000 -2.229 0.789 0.000
MHW CB C CR6 0.000 -3.591 0.462 -0.008
MHW OG1 O OH1 0.000 -3.989 -0.833 -0.024
MHW HG1 H H 0.000 -4.086 -1.150 0.885
MHW CG2 C CR16 0.000 -4.530 1.492 -0.001
MHW HG2 H H 0.000 -5.591 1.274 -0.007
MHW CD C CR16 0.000 -4.075 2.798 0.015
MHW HD H H 0.000 -4.779 3.621 0.021
MHW CE C CR16 0.000 -2.710 3.045 0.023
MHW HE H H 0.000 -2.355 4.068 0.036
MHW N N NRD6 0.000 -1.842 2.059 0.016
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
MHW OXT n/a C START
MHW C OXT CA .
MHW O C . .
MHW CA C CB .
MHW CB CA CG2 .
MHW OG1 CB HG1 .
MHW HG1 OG1 . .
MHW CG2 CB CD .
MHW HG2 CG2 . .
MHW CD CG2 CE .
MHW HD CD . .
MHW CE CD N .
MHW HE CE . .
MHW N CE . END
MHW N CA . 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
MHW N CA double 1.350 0.020
MHW N CE single 1.337 0.020
MHW CA C single 1.500 0.020
MHW CB CA single 1.487 0.020
MHW O C deloc 1.250 0.020
MHW C OXT deloc 1.250 0.020
MHW OG1 CB single 1.362 0.020
MHW CG2 CB double 1.390 0.020
MHW CD CG2 single 1.390 0.020
MHW CE CD double 1.390 0.020
MHW HE CE single 1.083 0.020
MHW HG1 OG1 single 0.967 0.020
MHW HG2 CG2 single 1.083 0.020
MHW HD CD single 1.083 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
MHW OXT C O 123.000 3.000
MHW OXT C CA 120.000 3.000
MHW O C CA 120.000 3.000
MHW C CA CB 120.000 3.000
MHW C CA N 120.000 3.000
MHW CB CA N 120.000 3.000
MHW CA CB OG1 120.000 3.000
MHW CA CB CG2 120.000 3.000
MHW OG1 CB CG2 120.000 3.000
MHW CB OG1 HG1 109.470 3.000
MHW CB CG2 HG2 120.000 3.000
MHW CB CG2 CD 120.000 3.000
MHW HG2 CG2 CD 120.000 3.000
MHW CG2 CD HD 120.000 3.000
MHW CG2 CD CE 120.000 3.000
MHW HD CD CE 120.000 3.000
MHW CD CE HE 120.000 3.000
MHW CD CE N 120.000 3.000
MHW HE CE N 120.000 3.000
MHW CE N CA 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
MHW var_1 OXT C CA CB -179.979 20.000 1
MHW CONST_1 C CA CB CG2 180.000 0.000 0
MHW var_2 CA CB OG1 HG1 89.949 20.000 1
MHW CONST_2 CA CB CG2 CD 0.000 0.000 0
MHW CONST_3 CB CG2 CD CE 0.000 0.000 0
MHW CONST_4 CG2 CD CE N 0.000 0.000 0
MHW CONST_5 CD CE N CA 0.000 0.000 0
MHW CONST_6 CE N CA C 180.000 0.000 0
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
MHW plan-1 N 0.020
MHW plan-1 CA 0.020
MHW plan-1 CE 0.020
MHW plan-1 CB 0.020
MHW plan-1 CG2 0.020
MHW plan-1 CD 0.020
MHW plan-1 C 0.020
MHW plan-1 OG1 0.020
MHW plan-1 HG2 0.020
MHW plan-1 HD 0.020
MHW plan-1 HE 0.020
MHW plan-2 C 0.020
MHW plan-2 CA 0.020
MHW plan-2 O 0.020
MHW plan-2 OXT 0.020
# ------------------------------------------------------
|
