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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
IYR IYR '3-IODO-TYROSINE ' peptide 23 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IYR
#
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
IYR N N NH2 0.000 0.000 0.000 0.000
IYR HN1 H H 0.000 0.991 0.033 0.209
IYR HN2 H H 0.000 -0.331 0.344 -0.894
IYR CA C CH1 0.000 -0.947 -0.542 0.982
IYR HA H H 0.000 -1.621 0.257 1.321
IYR CB C CH2 0.000 -1.767 -1.661 0.338
IYR HB2 H H 0.000 -2.471 -2.063 1.070
IYR HB3 H H 0.000 -1.098 -2.456 0.003
IYR CC C CR6 0.000 -2.527 -1.111 -0.842
IYR CH C CR16 0.000 -1.950 -1.122 -2.100
IYR HH H H 0.000 -0.954 -1.526 -2.235
IYR CG C CR16 0.000 -2.644 -0.620 -3.182
IYR HG H H 0.000 -2.192 -0.628 -4.166
IYR CF C CR6 0.000 -3.920 -0.104 -3.008
IYR OF O OH1 0.000 -4.604 0.391 -4.073
IYR HF H H 0.000 -5.121 -0.316 -4.481
IYR CE C CR6 0.000 -4.495 -0.093 -1.746
IYR IE I I 0.000 -6.421 0.684 -1.479
IYR CD C CR16 0.000 -3.799 -0.602 -0.667
IYR HD H H 0.000 -4.251 -0.601 0.317
IYR C C C 0.000 -0.188 -1.092 2.162
IYR O O OC -0.500 0.962 -1.557 2.004
IYR OXT O OC -0.500 -0.708 -1.081 3.300
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
IYR N n/a CA START
IYR HN1 N . .
IYR HN2 N . .
IYR CA N C .
IYR HA CA . .
IYR CB CA CC .
IYR HB2 CB . .
IYR HB3 CB . .
IYR CC CB CH .
IYR CH CC CG .
IYR HH CH . .
IYR CG CH CF .
IYR HG CG . .
IYR CF CG CE .
IYR OF CF HF .
IYR HF OF . .
IYR CE CF CD .
IYR IE CE . .
IYR CD CE HD .
IYR HD CD . .
IYR C CA . END
IYR O C . .
IYR OXT C . .
IYR CC CD . 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
IYR CA N single 1.450 0.020
IYR CB CA single 1.524 0.020
IYR C CA single 1.500 0.020
IYR HA CA single 1.099 0.020
IYR CC CB single 1.511 0.020
IYR HB2 CB single 1.092 0.020
IYR HB3 CB single 1.092 0.020
IYR CC CD double 1.390 0.020
IYR CH CC single 1.390 0.020
IYR CD CE single 1.390 0.020
IYR HD CD single 1.083 0.020
IYR IE CE single 2.090 0.020
IYR CE CF double 1.487 0.020
IYR OF CF single 1.362 0.020
IYR CF CG single 1.390 0.020
IYR HF OF single 0.967 0.020
IYR CG CH double 1.390 0.020
IYR HG CG single 1.083 0.020
IYR HH CH single 1.083 0.020
IYR O C deloc 1.250 0.020
IYR OXT C deloc 1.250 0.020
IYR HN1 N single 1.010 0.020
IYR 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
IYR HN1 N HN2 120.000 3.000
IYR HN1 N CA 120.000 3.000
IYR HN2 N CA 120.000 3.000
IYR N CA HA 109.470 3.000
IYR N CA CB 109.470 3.000
IYR N CA C 109.470 3.000
IYR HA CA CB 108.340 3.000
IYR HA CA C 108.810 3.000
IYR CB CA C 109.470 3.000
IYR CA CB HB2 109.470 3.000
IYR CA CB HB3 109.470 3.000
IYR CA CB CC 109.470 3.000
IYR HB2 CB HB3 107.900 3.000
IYR HB2 CB CC 109.470 3.000
IYR HB3 CB CC 109.470 3.000
IYR CB CC CH 120.000 3.000
IYR CB CC CD 120.000 3.000
IYR CH CC CD 120.000 3.000
IYR CC CH HH 120.000 3.000
IYR CC CH CG 120.000 3.000
IYR HH CH CG 120.000 3.000
IYR CH CG HG 120.000 3.000
IYR CH CG CF 120.000 3.000
IYR HG CG CF 120.000 3.000
IYR CG CF OF 120.000 3.000
IYR CG CF CE 120.000 3.000
IYR OF CF CE 120.000 3.000
IYR CF OF HF 109.470 3.000
IYR CF CE IE 120.000 3.000
IYR CF CE CD 120.000 3.000
IYR IE CE CD 120.000 3.000
IYR CE CD HD 120.000 3.000
IYR CE CD CC 120.000 3.000
IYR HD CD CC 120.000 3.000
IYR CA C O 118.500 3.000
IYR CA C OXT 118.500 3.000
IYR 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
IYR var_1 HN2 N CA C 175.000 20.000 1
IYR var_2 N CA CB CC -59.972 20.000 3
IYR var_3 CA CB CC CH 89.954 20.000 2
IYR CONST_1 CB CC CD CE 180.000 0.000 0
IYR CONST_2 CB CC CH CG 180.000 0.000 0
IYR CONST_3 CC CH CG CF 0.000 0.000 0
IYR CONST_4 CH CG CF CE 0.000 0.000 0
IYR var_4 CG CF OF HF 90.088 20.000 1
IYR CONST_5 CG CF CE CD 0.000 0.000 0
IYR CONST_6 CF CE CD CC 0.000 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
IYR chir_01 CA N CB C 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
IYR plan-1 N 0.020
IYR plan-1 CA 0.020
IYR plan-1 HN1 0.020
IYR plan-1 HN2 0.020
IYR plan-2 CC 0.020
IYR plan-2 CB 0.020
IYR plan-2 CD 0.020
IYR plan-2 CH 0.020
IYR plan-2 CE 0.020
IYR plan-2 CF 0.020
IYR plan-2 CG 0.020
IYR plan-2 HD 0.020
IYR plan-2 IE 0.020
IYR plan-2 OF 0.020
IYR plan-2 HG 0.020
IYR plan-2 HH 0.020
IYR plan-3 C 0.020
IYR plan-3 CA 0.020
IYR plan-3 O 0.020
IYR plan-3 OXT 0.020
# ------------------------------------------------------
|
