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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
2ML 2ML '2-METHYLLEUCINE ' peptide 24 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2ML
#
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
2ML N N NH2 0.000 0.000 0.000 0.000
2ML HN1 H H 0.000 0.128 0.911 -0.421
2ML HN2 H H 0.000 0.689 -0.354 0.649
2ML CA C CT 0.000 -1.183 -0.805 -0.331
2ML CB2 C CH3 0.000 -0.746 -2.073 -1.067
2ML HB23 H H 0.000 -0.312 -1.812 -1.997
2ML HB22 H H 0.000 -0.033 -2.595 -0.481
2ML HB21 H H 0.000 -1.587 -2.695 -1.233
2ML CB1 C CH2 0.000 -1.916 -1.188 0.954
2ML HB11 H H 0.000 -1.272 -1.827 1.562
2ML HB12 H H 0.000 -2.831 -1.728 0.704
2ML CG C CH1 0.000 -2.267 0.078 1.737
2ML HG H H 0.000 -2.537 0.879 1.035
2ML CD2 C CH3 0.000 -1.061 0.515 2.570
2ML HD23 H H 0.000 -0.214 0.617 1.941
2ML HD22 H H 0.000 -1.269 1.444 3.034
2ML HD21 H H 0.000 -0.861 -0.213 3.313
2ML CD1 C CH3 0.000 -3.450 -0.207 2.665
2ML HD13 H H 0.000 -4.287 -0.509 2.090
2ML HD12 H H 0.000 -3.191 -0.979 3.343
2ML HD11 H H 0.000 -3.694 0.670 3.208
2ML C C C 0.000 -2.103 -0.006 -1.216
2ML O O OC -0.500 -3.338 -0.203 -1.174
2ML OXT O OC -0.500 -1.634 0.857 -1.991
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
2ML N n/a CA START
2ML HN1 N . .
2ML HN2 N . .
2ML CA N C .
2ML CB2 CA HB21 .
2ML HB23 CB2 . .
2ML HB22 CB2 . .
2ML HB21 CB2 . .
2ML CB1 CA CG .
2ML HB11 CB1 . .
2ML HB12 CB1 . .
2ML CG CB1 CD1 .
2ML HG CG . .
2ML CD2 CG HD21 .
2ML HD23 CD2 . .
2ML HD22 CD2 . .
2ML HD21 CD2 . .
2ML CD1 CG HD11 .
2ML HD13 CD1 . .
2ML HD12 CD1 . .
2ML HD11 CD1 . .
2ML C CA . END
2ML O C . .
2ML 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
2ML CA N single 1.462 0.020
2ML CB1 CA single 1.524 0.020
2ML CB2 CA single 1.524 0.020
2ML C CA single 1.507 0.020
2ML CG CB1 single 1.524 0.020
2ML HB11 CB1 single 1.092 0.020
2ML HB12 CB1 single 1.092 0.020
2ML HB21 CB2 single 1.059 0.020
2ML HB22 CB2 single 1.059 0.020
2ML HB23 CB2 single 1.059 0.020
2ML CD1 CG single 1.524 0.020
2ML CD2 CG single 1.524 0.020
2ML HG CG single 1.099 0.020
2ML HD11 CD1 single 1.059 0.020
2ML HD12 CD1 single 1.059 0.020
2ML HD13 CD1 single 1.059 0.020
2ML HD21 CD2 single 1.059 0.020
2ML HD22 CD2 single 1.059 0.020
2ML HD23 CD2 single 1.059 0.020
2ML O C deloc 1.250 0.020
2ML OXT C deloc 1.250 0.020
2ML HN1 N single 1.010 0.020
2ML 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
2ML HN1 N HN2 120.000 3.000
2ML HN1 N CA 120.000 3.000
2ML HN2 N CA 120.000 3.000
2ML N CA CB2 109.500 3.000
2ML N CA CB1 109.500 3.000
2ML N CA C 109.500 3.000
2ML CB2 CA CB1 111.000 3.000
2ML CB2 CA C 109.470 3.000
2ML CB1 CA C 109.470 3.000
2ML CA CB2 HB23 109.470 3.000
2ML CA CB2 HB22 109.470 3.000
2ML CA CB2 HB21 109.470 3.000
2ML HB23 CB2 HB22 109.470 3.000
2ML HB23 CB2 HB21 109.470 3.000
2ML HB22 CB2 HB21 109.470 3.000
2ML CA CB1 HB11 109.470 3.000
2ML CA CB1 HB12 109.470 3.000
2ML CA CB1 CG 111.000 3.000
2ML HB11 CB1 HB12 107.900 3.000
2ML HB11 CB1 CG 109.470 3.000
2ML HB12 CB1 CG 109.470 3.000
2ML CB1 CG HG 108.340 3.000
2ML CB1 CG CD2 111.000 3.000
2ML CB1 CG CD1 111.000 3.000
2ML HG CG CD2 108.340 3.000
2ML HG CG CD1 108.340 3.000
2ML CD2 CG CD1 111.000 3.000
2ML CG CD2 HD23 109.470 3.000
2ML CG CD2 HD22 109.470 3.000
2ML CG CD2 HD21 109.470 3.000
2ML HD23 CD2 HD22 109.470 3.000
2ML HD23 CD2 HD21 109.470 3.000
2ML HD22 CD2 HD21 109.470 3.000
2ML CG CD1 HD13 109.470 3.000
2ML CG CD1 HD12 109.470 3.000
2ML CG CD1 HD11 109.470 3.000
2ML HD13 CD1 HD12 109.470 3.000
2ML HD13 CD1 HD11 109.470 3.000
2ML HD12 CD1 HD11 109.470 3.000
2ML CA C O 118.500 3.000
2ML CA C OXT 118.500 3.000
2ML 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
2ML var_1 HN2 N CA C 175.000 20.000 1
2ML var_2 N CA CB2 HB21 175.152 20.000 1
2ML var_3 N CA CB1 CG 56.131 20.000 1
2ML var_4 CA CB1 CG CD1 156.659 20.000 3
2ML var_5 CB1 CG CD2 HD21 -65.770 20.000 3
2ML var_6 CB1 CG CD1 HD11 -179.981 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
2ML chir_01 CA N CB1 CB2 positiv
2ML chir_02 CG CB1 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
2ML plan-1 N 0.020
2ML plan-1 CA 0.020
2ML plan-1 HN1 0.020
2ML plan-1 HN2 0.020
2ML plan-2 C 0.020
2ML plan-2 CA 0.020
2ML plan-2 O 0.020
2ML plan-2 OXT 0.020
# ------------------------------------------------------
|
