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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
IPG IPG 'N-ISOPROPYL GLYCINE ' M-peptide 18 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IPG
#
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
IPG OXT O OC -0.500 0.000 0.000 0.000
IPG C C C 0.000 -0.972 0.242 0.749
IPG O O OC -0.500 -0.821 0.971 1.754
IPG CA C CH2 0.000 -2.325 -0.347 0.444
IPG HA1 H H 0.000 -2.255 -1.437 0.444
IPG HA2 H H 0.000 -2.657 -0.005 -0.538
IPG N N NH1 0.000 -3.288 0.082 1.465
IPG H H H 0.000 -3.100 0.678 2.259
IPG CN C CH1 0.000 -4.578 -0.523 1.110
IPG HCN H H 0.000 -4.405 -1.476 0.590
IPG CG2 C CH3 0.000 -5.351 0.426 0.192
IPG HG23 H H 0.000 -4.790 0.603 -0.689
IPG HG22 H H 0.000 -6.282 -0.010 -0.066
IPG HG21 H H 0.000 -5.520 1.344 0.692
IPG CG1 C CH3 0.000 -5.391 -0.776 2.381
IPG HG13 H H 0.000 -4.857 -1.433 3.018
IPG HG12 H H 0.000 -5.559 0.141 2.882
IPG HG11 H H 0.000 -6.321 -1.214 2.125
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
IPG OXT n/a C START
IPG C OXT CA .
IPG O C . .
IPG CA C N .
IPG HA1 CA . .
IPG HA2 CA . .
IPG N CA CN .
IPG H N . .
IPG CN N CG1 .
IPG HCN CN . .
IPG CG2 CN HG21 .
IPG HG23 CG2 . .
IPG HG22 CG2 . .
IPG HG21 CG2 . .
IPG CG1 CN HG11 .
IPG HG13 CG1 . .
IPG HG12 CG1 . .
IPG HG11 CG1 . 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
IPG N CA single 1.450 0.020
IPG CN N single 1.450 0.020
IPG H N single 1.010 0.020
IPG CA C single 1.510 0.020
IPG HA1 CA single 1.092 0.020
IPG HA2 CA single 1.092 0.020
IPG O C deloc 1.250 0.020
IPG C OXT deloc 1.250 0.020
IPG CG1 CN single 1.524 0.020
IPG CG2 CN single 1.524 0.020
IPG HCN CN single 1.099 0.020
IPG HG11 CG1 single 1.059 0.020
IPG HG12 CG1 single 1.059 0.020
IPG HG13 CG1 single 1.059 0.020
IPG HG21 CG2 single 1.059 0.020
IPG HG22 CG2 single 1.059 0.020
IPG HG23 CG2 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
IPG OXT C O 123.000 3.000
IPG OXT C CA 118.500 3.000
IPG O C CA 118.500 3.000
IPG C CA HA1 109.470 3.000
IPG C CA HA2 109.470 3.000
IPG C CA N 111.600 3.000
IPG HA1 CA HA2 107.900 3.000
IPG HA1 CA N 109.470 3.000
IPG HA2 CA N 109.470 3.000
IPG CA N H 118.500 3.000
IPG CA N CN 120.000 3.000
IPG H N CN 118.500 3.000
IPG N CN HCN 108.550 3.000
IPG N CN CG2 110.000 3.000
IPG N CN CG1 110.000 3.000
IPG HCN CN CG2 108.340 3.000
IPG HCN CN CG1 108.340 3.000
IPG CG2 CN CG1 111.000 3.000
IPG CN CG2 HG23 109.470 3.000
IPG CN CG2 HG22 109.470 3.000
IPG CN CG2 HG21 109.470 3.000
IPG HG23 CG2 HG22 109.470 3.000
IPG HG23 CG2 HG21 109.470 3.000
IPG HG22 CG2 HG21 109.470 3.000
IPG CN CG1 HG13 109.470 3.000
IPG CN CG1 HG12 109.470 3.000
IPG CN CG1 HG11 109.470 3.000
IPG HG13 CG1 HG12 109.470 3.000
IPG HG13 CG1 HG11 109.470 3.000
IPG HG12 CG1 HG11 109.470 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
IPG var_1 OXT C CA N 179.954 20.000 3
IPG var_2 C CA N CN 179.976 20.000 3
IPG var_3 CA N CN CG1 150.032 20.000 3
IPG var_4 N CN CG2 HG21 -60.045 20.000 3
IPG var_5 N CN CG1 HG11 -179.965 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
IPG chir_01 CN N CG1 CG2 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
IPG plan-1 N 0.020
IPG plan-1 CA 0.020
IPG plan-1 CN 0.020
IPG plan-1 H 0.020
IPG plan-2 C 0.020
IPG plan-2 CA 0.020
IPG plan-2 O 0.020
IPG plan-2 OXT 0.020
# ------------------------------------------------------
|
