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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
H5M H5M 'TRANS-3-HYDROXY-5-METHYLPROLINE ' P-peptide 20 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_H5M
#
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
H5M OXT O OC -0.500 0.000 0.000 0.000
H5M C C C 0.000 -0.859 0.247 0.875
H5M O O OC -0.500 -0.604 1.063 1.789
H5M CA C CH1 0.000 -2.201 -0.435 0.828
H5M HA H H 0.000 -2.104 -1.450 0.419
H5M CB C CH1 0.000 -3.208 0.394 -0.004
H5M HB H H 0.000 -3.061 1.469 0.167
H5M OB O OH1 0.000 -3.096 0.085 -1.395
H5M HOB H H 0.000 -3.784 0.555 -1.885
H5M CG C CH2 0.000 -4.576 -0.066 0.549
H5M HG2 H H 0.000 -5.018 -0.846 -0.074
H5M HG3 H H 0.000 -5.274 0.769 0.635
H5M CD C CH1 0.000 -4.274 -0.632 1.947
H5M HD H H 0.000 -4.545 -1.696 1.987
H5M CD1 C CH3 0.000 -5.059 0.144 3.006
H5M HD13 H H 0.000 -4.785 1.167 2.971
H5M HD12 H H 0.000 -6.097 0.051 2.816
H5M HD11 H H 0.000 -4.840 -0.247 3.966
H5M N N NH1 0.000 -2.822 -0.474 2.179
H5M H H H 0.000 -2.351 -0.406 3.070
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
H5M OXT n/a C START
H5M C OXT CA .
H5M O C . .
H5M CA C CB .
H5M HA CA . .
H5M CB CA CG .
H5M HB CB . .
H5M OB CB HOB .
H5M HOB OB . .
H5M CG CB CD .
H5M HG2 CG . .
H5M HG3 CG . .
H5M CD CG N .
H5M HD CD . .
H5M CD1 CD HD11 .
H5M HD13 CD1 . .
H5M HD12 CD1 . .
H5M HD11 CD1 . .
H5M N CD H .
H5M H N . END
H5M 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
H5M N CA single 1.450 0.020
H5M N CD single 1.450 0.020
H5M H N single 1.010 0.020
H5M CA C single 1.500 0.020
H5M CB CA single 1.524 0.020
H5M HA CA single 1.099 0.020
H5M O C deloc 1.250 0.020
H5M C OXT deloc 1.250 0.020
H5M CG CB single 1.524 0.020
H5M OB CB single 1.432 0.020
H5M HB CB single 1.099 0.020
H5M CD CG single 1.524 0.020
H5M HG2 CG single 1.092 0.020
H5M HG3 CG single 1.092 0.020
H5M CD1 CD single 1.524 0.020
H5M HD CD single 1.099 0.020
H5M HOB OB single 0.967 0.020
H5M HD11 CD1 single 1.059 0.020
H5M HD12 CD1 single 1.059 0.020
H5M HD13 CD1 single 1.059 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
H5M OXT C O 123.000 3.000
H5M OXT C CA 118.500 3.000
H5M O C CA 118.500 3.000
H5M C CA HA 108.810 3.000
H5M C CA CB 109.470 3.000
H5M C CA N 111.600 3.000
H5M HA CA CB 108.340 3.000
H5M HA CA N 108.550 3.000
H5M CB CA N 110.000 3.000
H5M CA CB HB 108.340 3.000
H5M CA CB OB 109.470 3.000
H5M CA CB CG 111.000 3.000
H5M HB CB OB 109.470 3.000
H5M HB CB CG 108.340 3.000
H5M OB CB CG 109.470 3.000
H5M CB OB HOB 109.470 3.000
H5M CB CG HG2 109.470 3.000
H5M CB CG HG3 109.470 3.000
H5M CB CG CD 111.000 3.000
H5M HG2 CG HG3 107.900 3.000
H5M HG2 CG CD 109.470 3.000
H5M HG3 CG CD 109.470 3.000
H5M CG CD HD 108.340 3.000
H5M CG CD CD1 111.000 3.000
H5M CG CD N 110.000 3.000
H5M HD CD CD1 108.340 3.000
H5M HD CD N 108.550 3.000
H5M CD1 CD N 110.000 3.000
H5M CD CD1 HD13 109.470 3.000
H5M CD CD1 HD12 109.470 3.000
H5M CD CD1 HD11 109.470 3.000
H5M HD13 CD1 HD12 109.470 3.000
H5M HD13 CD1 HD11 109.470 3.000
H5M HD12 CD1 HD11 109.470 3.000
H5M CD N H 118.500 3.000
H5M CD N CA 120.000 3.000
H5M H 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
H5M var_1 OXT C CA CB -89.906 20.000 3
H5M var_2 C CA CB CG -150.000 20.000 3
H5M var_3 CA CB OB HOB 175.077 20.000 1
H5M var_4 CA CB CG CD 30.000 20.000 3
H5M var_5 CB CG CD N 0.000 20.000 3
H5M var_6 CG CD CD1 HD11 -179.562 20.000 3
H5M var_7 CG CD N CA -30.000 20.000 3
H5M var_8 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
H5M chir_01 CA N C CB positiv
H5M chir_02 CB CA CG OB positiv
H5M chir_03 CD N CG CD1 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
H5M plan-1 N 0.020
H5M plan-1 CA 0.020
H5M plan-1 CD 0.020
H5M plan-1 H 0.020
H5M plan-2 C 0.020
H5M plan-2 CA 0.020
H5M plan-2 O 0.020
H5M plan-2 OXT 0.020
# ------------------------------------------------------
|
