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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
MLE MLE 'N-METHYLLEUCINE ' M-peptide 24 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MLE
#
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
MLE OXT O OC -0.500 0.000 0.000 0.000
MLE C C C 0.000 -1.003 0.740 -0.104
MLE O O OC -0.500 -1.082 1.786 0.578
MLE CA C CH1 0.000 -2.116 0.373 -1.050
MLE HA H H 0.000 -2.599 1.288 -1.419
MLE N N NH1 0.000 -1.565 -0.381 -2.184
MLE H H H 0.000 -1.455 -1.383 -2.245
MLE CN C CH3 0.000 -1.206 0.604 -3.213
MLE HN3 H H 0.000 -2.070 1.145 -3.506
MLE HN2 H H 0.000 -0.486 1.279 -2.825
MLE HN1 H H 0.000 -0.801 0.108 -4.058
MLE CB C CH2 0.000 -3.146 -0.487 -0.318
MLE HB2 H H 0.000 -3.554 0.073 0.526
MLE HB3 H H 0.000 -2.664 -1.396 0.050
MLE CG C CH1 0.000 -4.275 -0.860 -1.279
MLE HG H H 0.000 -3.863 -1.424 -2.128
MLE CD2 C CH3 0.000 -4.949 0.413 -1.792
MLE HD23 H H 0.000 -4.237 1.010 -2.301
MLE HD22 H H 0.000 -5.732 0.156 -2.458
MLE HD21 H H 0.000 -5.346 0.958 -0.975
MLE CD1 C CH3 0.000 -5.306 -1.722 -0.546
MLE HD13 H H 0.000 -4.841 -2.604 -0.190
MLE HD12 H H 0.000 -5.704 -1.179 0.272
MLE HD11 H H 0.000 -6.089 -1.981 -1.211
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
MLE OXT n/a C START
MLE C OXT CA .
MLE O C . .
MLE CA C CB .
MLE HA CA . .
MLE N CA CN .
MLE H N . .
MLE CN N HN1 .
MLE HN3 CN . .
MLE HN2 CN . .
MLE HN1 CN . .
MLE CB CA CG .
MLE HB2 CB . .
MLE HB3 CB . .
MLE CG CB CD1 .
MLE HG CG . .
MLE CD2 CG HD21 .
MLE HD23 CD2 . .
MLE HD22 CD2 . .
MLE HD21 CD2 . .
MLE CD1 CG HD11 .
MLE HD13 CD1 . .
MLE HD12 CD1 . .
MLE HD11 CD1 . 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
MLE CN N single 1.450 0.020
MLE N CA single 1.450 0.020
MLE H N single 1.010 0.020
MLE HN1 CN single 1.059 0.020
MLE HN2 CN single 1.059 0.020
MLE HN3 CN single 1.059 0.020
MLE CB CA single 1.524 0.020
MLE CA C single 1.500 0.020
MLE HA CA single 1.099 0.020
MLE CG CB single 1.524 0.020
MLE HB2 CB single 1.092 0.020
MLE HB3 CB single 1.092 0.020
MLE CD1 CG single 1.524 0.020
MLE CD2 CG single 1.524 0.020
MLE HG CG single 1.099 0.020
MLE HD11 CD1 single 1.059 0.020
MLE HD12 CD1 single 1.059 0.020
MLE HD13 CD1 single 1.059 0.020
MLE HD21 CD2 single 1.059 0.020
MLE HD22 CD2 single 1.059 0.020
MLE HD23 CD2 single 1.059 0.020
MLE O C deloc 1.250 0.020
MLE C OXT deloc 1.250 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
MLE OXT C O 123.000 3.000
MLE OXT C CA 118.500 3.000
MLE O C CA 118.500 3.000
MLE C CA HA 108.810 3.000
MLE C CA N 111.600 3.000
MLE C CA CB 109.470 3.000
MLE HA CA N 108.550 3.000
MLE HA CA CB 108.340 3.000
MLE N CA CB 110.000 3.000
MLE CA N H 118.500 3.000
MLE CA N CN 120.000 3.000
MLE H N CN 118.500 3.000
MLE N CN HN3 109.470 3.000
MLE N CN HN2 109.470 3.000
MLE N CN HN1 109.470 3.000
MLE HN3 CN HN2 109.470 3.000
MLE HN3 CN HN1 109.470 3.000
MLE HN2 CN HN1 109.470 3.000
MLE CA CB HB2 109.470 3.000
MLE CA CB HB3 109.470 3.000
MLE CA CB CG 111.000 3.000
MLE HB2 CB HB3 107.900 3.000
MLE HB2 CB CG 109.470 3.000
MLE HB3 CB CG 109.470 3.000
MLE CB CG HG 108.340 3.000
MLE CB CG CD2 111.000 3.000
MLE CB CG CD1 111.000 3.000
MLE HG CG CD2 108.340 3.000
MLE HG CG CD1 108.340 3.000
MLE CD2 CG CD1 111.000 3.000
MLE CG CD2 HD23 109.470 3.000
MLE CG CD2 HD22 109.470 3.000
MLE CG CD2 HD21 109.470 3.000
MLE HD23 CD2 HD22 109.470 3.000
MLE HD23 CD2 HD21 109.470 3.000
MLE HD22 CD2 HD21 109.470 3.000
MLE CG CD1 HD13 109.470 3.000
MLE CG CD1 HD12 109.470 3.000
MLE CG CD1 HD11 109.470 3.000
MLE HD13 CD1 HD12 109.470 3.000
MLE HD13 CD1 HD11 109.470 3.000
MLE HD12 CD1 HD11 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
MLE var_1 OXT C CA CB 89.987 20.000 3
MLE var_2 C CA N CN -89.987 20.000 3
MLE var_3 CA N CN HN1 179.960 20.000 1
MLE var_4 C CA CB CG 179.995 20.000 3
MLE var_5 CA CB CG CD1 179.980 20.000 3
MLE var_6 CB CG CD2 HD21 -59.956 20.000 3
MLE var_7 CB CG CD1 HD11 -179.980 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
MLE chir_01 CA N CB C negativ
MLE chir_02 CG CB CD1 CD2 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
MLE plan-1 N 0.020
MLE plan-1 CN 0.020
MLE plan-1 CA 0.020
MLE plan-1 H 0.020
MLE plan-2 C 0.020
MLE plan-2 CA 0.020
MLE plan-2 O 0.020
MLE plan-2 OXT 0.020
# ------------------------------------------------------
|
