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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
HMR HMR 'BETA-HOMOARGININE ' non-polymer 28 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HMR
#
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
HMR OXT O OC -0.500 0.000 0.000 0.000
HMR C C C 0.000 -1.057 0.109 -0.661
HMR O O OC -0.500 -1.005 0.348 -1.888
HMR CH2 C CH2 0.000 -2.392 -0.045 0.021
HMR HC1 H H 0.000 -2.489 0.710 0.804
HMR HC2 H H 0.000 -2.459 -1.040 0.467
HMR CA C CH1 0.000 -3.513 0.133 -1.004
HMR HA H H 0.000 -3.444 1.135 -1.450
HMR N N NH2 0.000 -3.380 -0.881 -2.056
HMR H2 H H 0.000 -2.575 -1.495 -2.075
HMR H H H 0.000 -4.093 -0.973 -2.771
HMR CB C CH2 0.000 -4.868 -0.023 -0.312
HMR HB2 H H 0.000 -4.965 0.732 0.471
HMR HB3 H H 0.000 -4.935 -1.018 0.134
HMR CG C CH2 0.000 -5.988 0.155 -1.336
HMR HG2 H H 0.000 -5.888 -0.600 -2.119
HMR HG3 H H 0.000 -5.918 1.150 -1.781
HMR CD C CH2 0.000 -7.343 -0.002 -0.645
HMR HD2 H H 0.000 -7.440 0.753 0.138
HMR HD3 H H 0.000 -7.410 -0.997 -0.200
HMR NE N NH1 0.000 -8.416 0.169 -1.626
HMR HE H H 0.000 -8.191 0.359 -2.592
HMR CZ C C 0.000 -9.730 0.070 -1.234
HMR NH2 N NH2 0.000 -10.738 0.232 -2.154
HMR HH22 H H 0.000 -10.525 0.425 -3.131
HMR HH21 H H 0.000 -11.714 0.161 -1.875
HMR NH1 N N 0.000 -10.021 -0.176 0.013
HMR HH1 H H 0.000 -10.936 -0.247 0.300
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
HMR OXT n/a C START
HMR C OXT CH2 .
HMR O C . .
HMR CH2 C CA .
HMR HC1 CH2 . .
HMR HC2 CH2 . .
HMR CA CH2 CB .
HMR HA CA . .
HMR N CA H .
HMR H2 N . .
HMR H N . .
HMR CB CA CG .
HMR HB2 CB . .
HMR HB3 CB . .
HMR CG CB CD .
HMR HG2 CG . .
HMR HG3 CG . .
HMR CD CG NE .
HMR HD2 CD . .
HMR HD3 CD . .
HMR NE CD CZ .
HMR HE NE . .
HMR CZ NE NH1 .
HMR NH2 CZ HH21 .
HMR HH22 NH2 . .
HMR HH21 NH2 . .
HMR NH1 CZ HH1 .
HMR HH1 NH1 . 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
HMR N CA single 1.450 0.020
HMR H N single 1.010 0.020
HMR H2 N single 1.010 0.020
HMR CB CA single 1.524 0.020
HMR CA CH2 single 1.524 0.020
HMR HA CA single 1.099 0.020
HMR CG CB single 1.524 0.020
HMR HB2 CB single 1.092 0.020
HMR HB3 CB single 1.092 0.020
HMR CD CG single 1.524 0.020
HMR HG2 CG single 1.092 0.020
HMR HG3 CG single 1.092 0.020
HMR NE CD single 1.450 0.020
HMR HD2 CD single 1.092 0.020
HMR HD3 CD single 1.092 0.020
HMR CZ NE single 1.330 0.020
HMR HE NE single 1.010 0.020
HMR NH1 CZ double 1.260 0.020
HMR NH2 CZ single 1.332 0.020
HMR HH1 NH1 single 0.954 0.020
HMR HH21 NH2 single 1.010 0.020
HMR HH22 NH2 single 1.010 0.020
HMR O C deloc 1.250 0.020
HMR CH2 C single 1.510 0.020
HMR C OXT deloc 1.250 0.020
HMR HC1 CH2 single 1.092 0.020
HMR HC2 CH2 single 1.092 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
HMR OXT C O 123.000 3.000
HMR OXT C CH2 118.500 3.000
HMR O C CH2 118.500 3.000
HMR C CH2 HC1 109.470 3.000
HMR C CH2 HC2 109.470 3.000
HMR C CH2 CA 109.470 3.000
HMR HC1 CH2 HC2 107.900 3.000
HMR HC1 CH2 CA 109.470 3.000
HMR HC2 CH2 CA 109.470 3.000
HMR CH2 CA HA 108.340 3.000
HMR CH2 CA N 109.470 3.000
HMR CH2 CA CB 109.470 3.000
HMR HA CA N 109.470 3.000
HMR HA CA CB 108.340 3.000
HMR N CA CB 109.470 3.000
HMR CA N H2 120.000 3.000
HMR CA N H 120.000 3.000
HMR H2 N H 120.000 3.000
HMR CA CB HB2 109.470 3.000
HMR CA CB HB3 109.470 3.000
HMR CA CB CG 111.000 3.000
HMR HB2 CB HB3 107.900 3.000
HMR HB2 CB CG 109.470 3.000
HMR HB3 CB CG 109.470 3.000
HMR CB CG HG2 109.470 3.000
HMR CB CG HG3 109.470 3.000
HMR CB CG CD 111.000 3.000
HMR HG2 CG HG3 107.900 3.000
HMR HG2 CG CD 109.470 3.000
HMR HG3 CG CD 109.470 3.000
HMR CG CD HD2 109.470 3.000
HMR CG CD HD3 109.470 3.000
HMR CG CD NE 112.000 3.000
HMR HD2 CD HD3 107.900 3.000
HMR HD2 CD NE 109.470 3.000
HMR HD3 CD NE 109.470 3.000
HMR CD NE HE 118.500 3.000
HMR CD NE CZ 121.500 3.000
HMR HE NE CZ 120.000 3.000
HMR NE CZ NH2 120.000 3.000
HMR NE CZ NH1 120.000 3.000
HMR NH2 CZ NH1 120.000 3.000
HMR CZ NH2 HH22 120.000 3.000
HMR CZ NH2 HH21 120.000 3.000
HMR HH22 NH2 HH21 120.000 3.000
HMR CZ NH1 HH1 120.000 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
HMR var_1 OXT C CH2 CA -179.993 20.000 3
HMR var_2 C CH2 CA CB -179.985 20.000 3
HMR var_3 CH2 CA N H 173.797 20.000 1
HMR var_4 CH2 CA CB CG -179.999 20.000 3
HMR var_5 CA CB CG CD 179.961 20.000 3
HMR var_6 CB CG CD NE 179.988 20.000 3
HMR var_7 CG CD NE CZ -180.000 20.000 3
HMR CONST_1 CD NE CZ NH1 0.000 0.000 0
HMR CONST_2 NE CZ NH2 HH21 180.000 0.000 0
HMR CONST_3 NE CZ NH1 HH1 180.000 0.000 0
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
HMR chir_01 CA N CB CH2 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
HMR plan-1 N 0.020
HMR plan-1 CA 0.020
HMR plan-1 H 0.020
HMR plan-1 H2 0.020
HMR plan-2 NE 0.020
HMR plan-2 CD 0.020
HMR plan-2 CZ 0.020
HMR plan-2 HE 0.020
HMR plan-3 CZ 0.020
HMR plan-3 NE 0.020
HMR plan-3 NH1 0.020
HMR plan-3 NH2 0.020
HMR plan-3 HH1 0.020
HMR plan-3 HE 0.020
HMR plan-3 HH22 0.020
HMR plan-3 HH21 0.020
HMR plan-4 NH2 0.020
HMR plan-4 CZ 0.020
HMR plan-4 HH21 0.020
HMR plan-4 HH22 0.020
HMR plan-5 C 0.020
HMR plan-5 O 0.020
HMR plan-5 CH2 0.020
HMR plan-5 OXT 0.020
# ------------------------------------------------------
|
