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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
SEL SEL '2-AMINO-1,3-PROPANEDIOL ' non-polymer 15 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SEL
#
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
SEL OXT O OH1 0.000 0.000 0.000 0.000
SEL HXT H H 0.000 0.766 -0.430 -0.404
SEL C C CH2 0.000 -1.198 -0.611 -0.484
SEL H21 H H 0.000 -1.196 -1.672 -0.224
SEL H22 H H 0.000 -1.248 -0.504 -1.569
SEL CA C CH1 0.000 -2.411 0.069 0.154
SEL HA1 H H 0.000 -2.314 0.039 1.249
SEL N N NH2 0.000 -2.480 1.467 -0.293
SEL HN2 H H 0.000 -3.264 1.788 -0.848
SEL HN1 H H 0.000 -1.744 2.119 -0.049
SEL CB C CH2 0.000 -3.686 -0.664 -0.266
SEL HB1 H H 0.000 -3.597 -1.723 -0.014
SEL HB2 H H 0.000 -3.828 -0.558 -1.344
SEL OG O OH1 0.000 -4.807 -0.102 0.421
SEL HOG H H 0.000 -5.613 -0.565 0.155
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
SEL OXT n/a C START
SEL HXT OXT . .
SEL C OXT CA .
SEL H21 C . .
SEL H22 C . .
SEL CA C CB .
SEL HA1 CA . .
SEL N CA HN1 .
SEL HN2 N . .
SEL HN1 N . .
SEL CB CA OG .
SEL HB1 CB . .
SEL HB2 CB . .
SEL OG CB HOG .
SEL 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
SEL N CA single 1.450 0.020
SEL HN1 N single 1.010 0.020
SEL HN2 N single 1.010 0.020
SEL CB CA single 1.524 0.020
SEL CA C single 1.524 0.020
SEL HA1 CA single 1.099 0.020
SEL OG CB single 1.432 0.020
SEL HB1 CB single 1.092 0.020
SEL HB2 CB single 1.092 0.020
SEL HOG OG single 0.967 0.020
SEL C OXT single 1.432 0.020
SEL H21 C single 1.092 0.020
SEL H22 C single 1.092 0.020
SEL HXT OXT 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
SEL HXT OXT C 109.470 3.000
SEL OXT C H21 109.470 3.000
SEL OXT C H22 109.470 3.000
SEL OXT C CA 109.470 3.000
SEL H21 C H22 107.900 3.000
SEL H21 C CA 109.470 3.000
SEL H22 C CA 109.470 3.000
SEL C CA HA1 108.340 3.000
SEL C CA N 109.470 3.000
SEL C CA CB 109.470 3.000
SEL HA1 CA N 109.470 3.000
SEL HA1 CA CB 108.340 3.000
SEL N CA CB 109.470 3.000
SEL CA N HN2 120.000 3.000
SEL CA N HN1 120.000 3.000
SEL HN2 N HN1 120.000 3.000
SEL CA CB HB1 109.470 3.000
SEL CA CB HB2 109.470 3.000
SEL CA CB OG 109.470 3.000
SEL HB1 CB HB2 107.900 3.000
SEL HB1 CB OG 109.470 3.000
SEL HB2 CB OG 109.470 3.000
SEL 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
SEL var_1 HXT OXT C CA -179.966 20.000 1
SEL var_2 OXT C CA CB -175.006 20.000 3
SEL var_3 C CA N HN1 -63.926 20.000 1
SEL var_4 C CA CB OG 174.978 20.000 3
SEL var_5 CA CB OG HOG 179.967 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
SEL chir_01 CA N CB C 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
SEL plan-1 N 0.020
SEL plan-1 CA 0.000
SEL plan-1 HN1 0.000
SEL plan-1 HN2 0.000
# ------------------------------------------------------
|
