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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
SRI SRI '(2Z)-3-HYDROXY-2-IMINOPROPANOIC ACID' non-polymer 11 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SRI
#
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
SRI O O OC -0.500 0.000 0.000 0.000
SRI C C C 0.000 -0.695 -0.723 -0.747
SRI OXT O OC -0.500 -0.457 -1.069 -1.926
SRI CA C C 0.000 -1.953 -1.121 -0.035
SRI N N N 0.000 -1.936 -2.218 0.643
SRI HN H H 0.000 -2.717 -2.512 1.115
SRI CB C CH2 0.000 -3.147 -0.216 -0.138
SRI HB1 H H 0.000 -4.064 -0.803 -0.049
SRI HB2 H H 0.000 -3.138 0.300 -1.100
SRI OG O OH1 0.000 -3.090 0.733 0.908
SRI HOG H H 0.000 -3.326 0.304 1.741
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
SRI O n/a C START
SRI C O CA .
SRI OXT C . .
SRI CA C CB .
SRI N CA HN .
SRI HN N . .
SRI CB CA OG .
SRI HB1 CB . .
SRI HB2 CB . .
SRI OG CB HOG .
SRI HOG OG . 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
SRI OXT C deloc 1.250 0.020
SRI CA C single 1.460 0.020
SRI C O deloc 1.250 0.020
SRI N CA double 1.260 0.020
SRI CB CA single 1.510 0.020
SRI HN N single 0.954 0.020
SRI OG CB single 1.432 0.020
SRI HB1 CB single 1.092 0.020
SRI HB2 CB single 1.092 0.020
SRI HOG OG single 0.967 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
SRI O C OXT 123.000 3.000
SRI O C CA 120.000 3.000
SRI OXT C CA 120.000 3.000
SRI C CA N 116.500 3.000
SRI C CA CB 120.000 3.000
SRI N CA CB 116.500 3.000
SRI CA N HN 120.000 3.000
SRI CA CB HB1 109.470 3.000
SRI CA CB HB2 109.470 3.000
SRI CA CB OG 109.500 3.000
SRI HB1 CB HB2 107.900 3.000
SRI HB1 CB OG 109.470 3.000
SRI HB2 CB OG 109.470 3.000
SRI CB OG HOG 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
SRI var_1 O C CA CB 88.297 20.000 1
SRI CONST_1 C CA N HN 180.000 0.000 0
SRI var_2 C CA CB OG -89.126 20.000 3
SRI var_3 CA CB OG HOG -74.556 20.000 1
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
SRI plan-1 C 0.020
SRI plan-1 OXT 0.020
SRI plan-1 O 0.020
SRI plan-1 CA 0.020
SRI plan-2 CA 0.020
SRI plan-2 C 0.020
SRI plan-2 N 0.020
SRI plan-2 CB 0.020
SRI plan-2 HN 0.020
# ------------------------------------------------------
|
