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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
MP8 MP8 '(4R)-4-methyl-L-proline ' P-peptide 19 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MP8
#
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
MP8 OXT O OC -0.500 0.000 0.000 0.000
MP8 C C C 0.000 -1.189 -0.343 0.181
MP8 O O OC -0.500 -1.468 -1.202 1.047
MP8 CA C CH1 0.000 -2.288 0.282 -0.640
MP8 HA H H 0.000 -1.961 0.414 -1.681
MP8 CB C CH2 0.000 -2.710 1.636 -0.031
MP8 HB H H 0.000 -2.238 2.474 -0.548
MP8 HBA H H 0.000 -2.477 1.688 1.034
MP8 CG C CH1 0.000 -4.239 1.704 -0.228
MP8 HG H H 0.000 -4.747 1.770 0.744
MP8 CE C CH3 0.000 -4.609 2.903 -1.105
MP8 HEB H H 0.000 -5.660 2.938 -1.232
MP8 HEA H H 0.000 -4.281 3.796 -0.640
MP8 HE H H 0.000 -4.143 2.807 -2.051
MP8 CD C CH2 0.000 -4.611 0.385 -0.939
MP8 HD H H 0.000 -4.651 0.506 -2.024
MP8 HDA H H 0.000 -5.563 -0.014 -0.583
MP8 N N NH1 0.000 -3.515 -0.553 -0.585
MP8 H2 H H 0.000 -3.588 -1.534 -0.358
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
MP8 OXT n/a C START
MP8 C OXT CA .
MP8 O C . .
MP8 CA C CB .
MP8 HA CA . .
MP8 CB CA CG .
MP8 HB CB . .
MP8 HBA CB . .
MP8 CG CB CD .
MP8 HG CG . .
MP8 CE CG HE .
MP8 HEB CE . .
MP8 HEA CE . .
MP8 HE CE . .
MP8 CD CG N .
MP8 HD CD . .
MP8 HDA CD . .
MP8 N CD H2 .
MP8 H2 N . END
MP8 N CA . ADD
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
MP8 O C deloc 1.250 0.020
MP8 CA C single 1.500 0.020
MP8 C OXT deloc 1.250 0.020
MP8 N CA single 1.450 0.020
MP8 N CD single 1.450 0.020
MP8 H2 N single 1.010 0.020
MP8 CB CA single 1.524 0.020
MP8 HA CA single 1.099 0.020
MP8 CG CB single 1.524 0.020
MP8 HB CB single 1.092 0.020
MP8 HBA CB single 1.092 0.020
MP8 CD CG single 1.524 0.020
MP8 HD CD single 1.092 0.020
MP8 HDA CD single 1.092 0.020
MP8 CE CG single 1.524 0.020
MP8 HE CE single 1.059 0.020
MP8 HEA CE single 1.059 0.020
MP8 HEB CE single 1.059 0.020
MP8 HG CG single 1.099 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
MP8 OXT C O 123.000 3.000
MP8 OXT C CA 118.500 3.000
MP8 O C CA 118.500 3.000
MP8 C CA HA 108.810 3.000
MP8 C CA CB 109.470 3.000
MP8 C CA N 111.600 3.000
MP8 HA CA CB 108.340 3.000
MP8 HA CA N 108.550 3.000
MP8 CB CA N 110.000 3.000
MP8 CA CB HB 109.470 3.000
MP8 CA CB HBA 109.470 3.000
MP8 CA CB CG 111.000 3.000
MP8 HB CB HBA 107.900 3.000
MP8 HB CB CG 109.470 3.000
MP8 HBA CB CG 109.470 3.000
MP8 CB CG HG 108.340 3.000
MP8 CB CG CE 111.000 3.000
MP8 CB CG CD 109.470 3.000
MP8 HG CG CE 108.340 3.000
MP8 HG CG CD 108.340 3.000
MP8 CE CG CD 111.000 3.000
MP8 CG CE HEB 109.470 3.000
MP8 CG CE HEA 109.470 3.000
MP8 CG CE HE 109.470 3.000
MP8 HEB CE HEA 109.470 3.000
MP8 HEB CE HE 109.470 3.000
MP8 HEA CE HE 109.470 3.000
MP8 CG CD HD 109.470 3.000
MP8 CG CD HDA 109.470 3.000
MP8 CG CD N 110.000 3.000
MP8 HD CD HDA 107.900 3.000
MP8 HD CD N 109.470 3.000
MP8 HDA CD N 109.470 3.000
MP8 CD N H2 118.500 3.000
MP8 CD N CA 120.000 3.000
MP8 H2 N CA 118.500 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
MP8 var_1 OXT C CA CB -83.085 20.000 3
MP8 var_2 C CA CB CG -150.000 20.000 3
MP8 var_3 CA CB CG CD 0.000 20.000 3
MP8 var_4 CB CG CE HE 59.992 20.000 3
MP8 var_5 CB CG CD N 30.000 20.000 3
MP8 var_6 CG CD N CA -30.000 20.000 3
MP8 var_7 CD N CA C 150.000 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
MP8 chir_01 CA C N CB negativ
MP8 chir_02 CG CB CD CE 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
MP8 plan-1 C 0.020
MP8 plan-1 O 0.020
MP8 plan-1 CA 0.020
MP8 plan-1 OXT 0.020
MP8 plan-2 N 0.020
MP8 plan-2 CA 0.020
MP8 plan-2 CD 0.020
MP8 plan-2 H2 0.020
# ------------------------------------------------------
|
