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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
MEG MEG '(2S,3S)-2-azanyl-3-methyl-pentanedio' peptide 20 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MEG
#
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
MEG N N NH2 0.000 0.000 0.000 0.000
MEG HN1 H H 0.000 0.827 -0.240 -0.534
MEG HN2 H H 0.000 -0.169 0.968 0.247
MEG CA C CH1 0.000 -0.945 -1.046 0.412
MEG HA H H 0.000 -0.949 -1.124 1.509
MEG CB C CH1 0.000 -2.348 -0.687 -0.079
MEG HB H H 0.000 -2.344 -0.608 -1.175
MEG C1 C CH3 0.000 -3.333 -1.776 0.351
MEG H13 H H 0.000 -3.040 -2.704 -0.067
MEG H12 H H 0.000 -3.338 -1.852 1.408
MEG H11 H H 0.000 -4.306 -1.528 0.012
MEG CG C CH2 0.000 -2.774 0.652 0.527
MEG HG2 H H 0.000 -2.023 1.411 0.295
MEG HG3 H H 0.000 -2.862 0.549 1.610
MEG CD C C 0.000 -4.102 1.066 -0.051
MEG OE1 O OC -0.500 -4.673 0.337 -0.892
MEG OE2 O OC -0.500 -4.635 2.138 0.311
MEG C C C 0.000 -0.526 -2.365 -0.184
MEG O O OC -0.500 0.235 -2.390 -1.177
MEG OXT O OC -0.500 -0.940 -3.436 0.313
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
MEG N n/a CA START
MEG HN1 N . .
MEG HN2 N . .
MEG CA N C .
MEG HA CA . .
MEG CB CA CG .
MEG HB CB . .
MEG C1 CB H11 .
MEG H13 C1 . .
MEG H12 C1 . .
MEG H11 C1 . .
MEG CG CB CD .
MEG HG2 CG . .
MEG HG3 CG . .
MEG CD CG OE2 .
MEG OE1 CD . .
MEG OE2 CD . .
MEG C CA . END
MEG O C . .
MEG 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
MEG CA N single 1.450 0.020
MEG CB CA single 1.524 0.020
MEG C CA single 1.500 0.020
MEG HA CA single 1.099 0.020
MEG CG CB single 1.524 0.020
MEG C1 CB single 1.524 0.020
MEG HB CB single 1.099 0.020
MEG CD CG single 1.510 0.020
MEG HG2 CG single 1.092 0.020
MEG HG3 CG single 1.092 0.020
MEG OE1 CD deloc 1.250 0.020
MEG OE2 CD deloc 1.250 0.020
MEG O C deloc 1.250 0.020
MEG H11 C1 single 1.059 0.020
MEG H12 C1 single 1.059 0.020
MEG H13 C1 single 1.059 0.020
MEG OXT C deloc 1.250 0.020
MEG HN1 N single 1.010 0.020
MEG 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
MEG HN1 N HN2 120.000 3.000
MEG HN1 N CA 120.000 3.000
MEG HN2 N CA 120.000 3.000
MEG N CA HA 109.470 3.000
MEG N CA CB 109.470 3.000
MEG N CA C 109.470 3.000
MEG HA CA CB 108.340 3.000
MEG HA CA C 108.810 3.000
MEG CB CA C 109.470 3.000
MEG CA CB HB 108.340 3.000
MEG CA CB C1 111.000 3.000
MEG CA CB CG 111.000 3.000
MEG HB CB C1 108.340 3.000
MEG HB CB CG 108.340 3.000
MEG C1 CB CG 111.000 3.000
MEG CB C1 H13 109.470 3.000
MEG CB C1 H12 109.470 3.000
MEG CB C1 H11 109.470 3.000
MEG H13 C1 H12 109.470 3.000
MEG H13 C1 H11 109.470 3.000
MEG H12 C1 H11 109.470 3.000
MEG CB CG HG2 109.470 3.000
MEG CB CG HG3 109.470 3.000
MEG CB CG CD 109.470 3.000
MEG HG2 CG HG3 107.900 3.000
MEG HG2 CG CD 109.470 3.000
MEG HG3 CG CD 109.470 3.000
MEG CG CD OE1 118.500 3.000
MEG CG CD OE2 118.500 3.000
MEG OE1 CD OE2 123.000 3.000
MEG CA C O 118.500 3.000
MEG CA C OXT 118.500 3.000
MEG 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
MEG var_1 HN2 N CA C 175.000 20.000 1
MEG var_2 N CA CB CG -60.023 20.000 3
MEG var_3 CA CB C1 H11 179.983 20.000 3
MEG var_4 CA CB CG CD 175.031 20.000 3
MEG var_5 CB CG CD OE2 179.993 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
MEG chir_01 CA N CB C negativ
MEG chir_02 CB CA CG C1 positiv
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
MEG plan-1 N 0.020
MEG plan-1 CA 0.020
MEG plan-1 HN1 0.020
MEG plan-1 HN2 0.020
MEG plan-2 CD 0.020
MEG plan-2 CG 0.020
MEG plan-2 OE1 0.020
MEG plan-2 OE2 0.020
MEG plan-3 C 0.020
MEG plan-3 CA 0.020
MEG plan-3 O 0.020
MEG plan-3 OXT 0.020
# ------------------------------------------------------
|
