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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
CML CML '(2S)-2-{[(2R)-2-amino-2-carboxyethyl' peptide 23 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CML
#
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
CML N N NH2 0.000 0.000 0.000 0.000
CML HN1 H H 0.000 0.781 -0.472 0.441
CML HN2 H H 0.000 -0.045 0.048 -1.011
CML CA C CH1 0.000 -1.056 0.609 0.819
CML HA H H 0.000 -1.047 1.699 0.677
CML CB C CH2 0.000 -2.416 0.050 0.396
CML HB1 H H 0.000 -3.201 0.502 1.007
CML HB2 H H 0.000 -2.424 -1.033 0.539
CML SG S S2 0.000 -2.711 0.434 -1.352
CML C2 C CH1 0.000 -4.342 -0.297 -1.661
CML H2 H H 0.000 -5.066 0.102 -0.936
CML C1 C C 0.000 -4.258 -1.794 -1.514
CML O2 O OC -0.500 -3.637 -2.472 -2.363
CML O1 O OC -0.500 -4.809 -2.360 -0.544
CML C3 C CH2 0.000 -4.796 0.052 -3.081
CML H31 H H 0.000 -5.735 -0.462 -3.298
CML H32 H H 0.000 -4.034 -0.267 -3.794
CML C4 C C 0.000 -4.999 1.541 -3.191
CML O5 O OC -0.500 -4.794 2.275 -2.200
CML O4 O OC -0.500 -5.368 2.043 -4.276
CML C C C 0.000 -0.811 0.289 2.272
CML O O OC -0.500 -0.079 -0.675 2.586
CML OXT O OC -0.500 -1.341 0.989 3.163
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
CML N n/a CA START
CML HN1 N . .
CML HN2 N . .
CML CA N C .
CML HA CA . .
CML CB CA SG .
CML HB1 CB . .
CML HB2 CB . .
CML SG CB C2 .
CML C2 SG C3 .
CML H2 C2 . .
CML C1 C2 O1 .
CML O2 C1 . .
CML O1 C1 . .
CML C3 C2 C4 .
CML H31 C3 . .
CML H32 C3 . .
CML C4 C3 O4 .
CML O5 C4 . .
CML O4 C4 . .
CML C CA . END
CML O C . .
CML OXT C . .
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
CML O C deloc 1.250 0.020
CML O1 C1 deloc 1.250 0.020
CML O2 C1 deloc 1.250 0.020
CML C1 C2 single 1.500 0.020
CML C2 SG single 1.765 0.020
CML C3 C2 single 1.524 0.020
CML OXT C deloc 1.250 0.020
CML C CA single 1.500 0.020
CML SG CB single 1.762 0.020
CML CB CA single 1.524 0.020
CML C4 C3 single 1.510 0.020
CML CA N single 1.450 0.020
CML O5 C4 deloc 1.250 0.020
CML O4 C4 deloc 1.250 0.020
CML H31 C3 single 1.092 0.020
CML H32 C3 single 1.092 0.020
CML H2 C2 single 1.099 0.020
CML HB1 CB single 1.092 0.020
CML HB2 CB single 1.092 0.020
CML HA CA single 1.099 0.020
CML HN1 N single 1.010 0.020
CML HN2 N 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
CML HN1 N HN2 120.000 3.000
CML HN1 N CA 120.000 3.000
CML HN2 N CA 120.000 3.000
CML N CA HA 109.470 3.000
CML N CA CB 109.470 3.000
CML N CA C 109.470 3.000
CML HA CA CB 108.340 3.000
CML HA CA C 108.810 3.000
CML CB CA C 109.470 3.000
CML CA CB HB1 109.470 3.000
CML CA CB HB2 109.470 3.000
CML CA CB SG 109.500 3.000
CML HB1 CB HB2 107.900 3.000
CML HB1 CB SG 109.500 3.000
CML HB2 CB SG 109.500 3.000
CML CB SG C2 102.987 3.000
CML SG C2 H2 109.500 3.000
CML SG C2 C1 109.500 3.000
CML SG C2 C3 109.500 3.000
CML H2 C2 C1 108.810 3.000
CML H2 C2 C3 108.340 3.000
CML C1 C2 C3 109.470 3.000
CML C2 C1 O2 118.500 3.000
CML C2 C1 O1 118.500 3.000
CML O2 C1 O1 123.000 3.000
CML C2 C3 H31 109.470 3.000
CML C2 C3 H32 109.470 3.000
CML C2 C3 C4 109.470 3.000
CML H31 C3 H32 107.900 3.000
CML H31 C3 C4 109.470 3.000
CML H32 C3 C4 109.470 3.000
CML C3 C4 O5 118.500 3.000
CML C3 C4 O4 118.500 3.000
CML O5 C4 O4 123.000 3.000
CML CA C O 118.500 3.000
CML CA C OXT 118.500 3.000
CML 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
CML var_1 HN2 N CA C 175.000 20.000 1
CML var_2 N CA CB SG -60.034 20.000 3
CML var_3 CA CB SG C2 -179.993 20.000 1
CML var_4 CB SG C2 C3 174.990 20.000 1
CML var_5 SG C2 C1 O1 110.018 20.000 3
CML var_6 SG C2 C3 C4 -65.012 20.000 3
CML var_7 C2 C3 C4 O4 179.752 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
CML chir_01 C2 C3 C1 SG negativ
CML chir_02 CA CB C N 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
CML plan-1 C4 0.020
CML plan-1 O5 0.020
CML plan-1 O4 0.020
CML plan-1 C3 0.020
CML plan-2 C1 0.020
CML plan-2 C2 0.020
CML plan-2 O1 0.020
CML plan-2 O2 0.020
CML plan-3 C 0.020
CML plan-3 CA 0.020
CML plan-3 O 0.020
CML plan-3 OXT 0.020
CML plan-4 N 0.020
CML plan-4 CA 0.020
CML plan-4 HN1 0.020
CML plan-4 HN2 0.020
# ------------------------------------------------------
|
