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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
TPR TPR 'TOSYL-D-PROLINE ' non-polymer 32 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TPR
#
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
TPR OXT O OC -0.500 0.000 0.000 0.000
TPR C C C 0.000 -0.870 0.598 0.671
TPR O O OC -0.500 -0.966 1.843 0.601
TPR CA C CH1 0.000 -1.800 -0.181 1.564
TPR HCA H H 0.000 -2.020 -1.159 1.114
TPR CB C CH2 0.000 -1.156 -0.373 2.953
TPR HCB1 H H 0.000 -0.406 0.389 3.178
TPR HCB2 H H 0.000 -0.714 -1.364 3.079
TPR CG C CH2 0.000 -2.361 -0.215 3.917
TPR HCG1 H H 0.000 -2.075 0.141 4.909
TPR HCG2 H H 0.000 -2.955 -1.126 4.016
TPR CD C CH2 0.000 -3.196 0.871 3.196
TPR HCD2 H H 0.000 -2.816 1.874 3.402
TPR HCD1 H H 0.000 -4.251 0.818 3.472
TPR N N N 0.000 -3.046 0.573 1.760
TPR S8 S ST 0.000 -4.110 1.009 0.569
TPR O9 O OS 0.000 -3.387 0.902 -0.650
TPR O10 O OS 0.000 -4.758 2.182 1.040
TPR C5 C CR6 0.000 -5.357 -0.233 0.496
TPR C6 C CR16 0.000 -6.466 -0.146 1.316
TPR HC6 H H 0.000 -6.567 0.684 2.004
TPR C1 C CR16 0.000 -7.445 -1.120 1.258
TPR HC1 H H 0.000 -8.314 -1.053 1.902
TPR C4 C CR16 0.000 -5.228 -1.291 -0.382
TPR HC4 H H 0.000 -4.362 -1.356 -1.028
TPR C3 C CR16 0.000 -6.205 -2.267 -0.437
TPR HC3 H H 0.000 -6.100 -3.101 -1.119
TPR C2 C CR6 0.000 -7.317 -2.178 0.380
TPR C7 C CH3 0.000 -8.384 -3.239 0.317
TPR HC73 H H 0.000 -7.948 -4.163 0.038
TPR HC72 H H 0.000 -8.842 -3.337 1.267
TPR HC71 H H 0.000 -9.114 -2.963 -0.400
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
TPR OXT n/a C START
TPR C OXT CA .
TPR O C . .
TPR CA C N .
TPR HCA CA . .
TPR CB CA CG .
TPR HCB1 CB . .
TPR HCB2 CB . .
TPR CG CB CD .
TPR HCG1 CG . .
TPR HCG2 CG . .
TPR CD CG HCD1 .
TPR HCD2 CD . .
TPR HCD1 CD . .
TPR N CA S8 .
TPR S8 N C5 .
TPR O9 S8 . .
TPR O10 S8 . .
TPR C5 S8 C4 .
TPR C6 C5 C1 .
TPR HC6 C6 . .
TPR C1 C6 HC1 .
TPR HC1 C1 . .
TPR C4 C5 C3 .
TPR HC4 C4 . .
TPR C3 C4 C2 .
TPR HC3 C3 . .
TPR C2 C3 C7 .
TPR C7 C2 HC71 .
TPR HC73 C7 . .
TPR HC72 C7 . .
TPR HC71 C7 . END
TPR C1 C2 . ADD
TPR N 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
TPR C1 C2 double 1.390 0.020
TPR C1 C6 single 1.390 0.020
TPR HC1 C1 single 1.083 0.020
TPR C2 C3 single 1.390 0.020
TPR C7 C2 single 1.506 0.020
TPR C3 C4 double 1.390 0.020
TPR HC3 C3 single 1.083 0.020
TPR C4 C5 single 1.390 0.020
TPR HC4 C4 single 1.083 0.020
TPR C6 C5 double 1.390 0.020
TPR C5 S8 single 1.595 0.020
TPR HC6 C6 single 1.083 0.020
TPR HC71 C7 single 1.059 0.020
TPR HC72 C7 single 1.059 0.020
TPR HC73 C7 single 1.059 0.020
TPR O9 S8 double 1.436 0.020
TPR O10 S8 double 1.436 0.020
TPR S8 N single 1.520 0.020
TPR N CD single 1.455 0.020
TPR N CA single 1.455 0.020
TPR CD CG single 1.524 0.020
TPR HCD1 CD single 1.092 0.020
TPR HCD2 CD single 1.092 0.020
TPR CG CB single 1.524 0.020
TPR HCG1 CG single 1.092 0.020
TPR HCG2 CG single 1.092 0.020
TPR CB CA single 1.524 0.020
TPR HCB1 CB single 1.092 0.020
TPR HCB2 CB single 1.092 0.020
TPR CA C single 1.500 0.020
TPR HCA CA single 1.099 0.020
TPR O C deloc 1.250 0.020
TPR C OXT deloc 1.250 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
TPR OXT C O 123.000 3.000
TPR OXT C CA 118.500 3.000
TPR O C CA 118.500 3.000
TPR C CA HCA 108.810 3.000
TPR C CA CB 109.470 3.000
TPR C CA N 111.600 3.000
TPR HCA CA CB 108.340 3.000
TPR HCA CA N 109.470 3.000
TPR CB CA N 105.000 3.000
TPR CA CB HCB1 109.470 3.000
TPR CA CB HCB2 109.470 3.000
TPR CA CB CG 111.000 3.000
TPR HCB1 CB HCB2 107.900 3.000
TPR HCB1 CB CG 109.470 3.000
TPR HCB2 CB CG 109.470 3.000
TPR CB CG HCG1 109.470 3.000
TPR CB CG HCG2 109.470 3.000
TPR CB CG CD 111.000 3.000
TPR HCG1 CG HCG2 107.900 3.000
TPR HCG1 CG CD 109.470 3.000
TPR HCG2 CG CD 109.470 3.000
TPR CG CD HCD2 109.470 3.000
TPR CG CD HCD1 109.470 3.000
TPR CG CD N 105.000 3.000
TPR HCD2 CD HCD1 107.900 3.000
TPR HCD2 CD N 109.470 3.000
TPR HCD1 CD N 109.470 3.000
TPR CA N S8 120.000 3.000
TPR CA N CD 112.000 3.000
TPR S8 N CD 120.000 3.000
TPR N S8 O9 109.500 3.000
TPR N S8 O10 109.500 3.000
TPR N S8 C5 109.500 3.000
TPR O9 S8 O10 109.500 3.000
TPR O9 S8 C5 109.500 3.000
TPR O10 S8 C5 109.500 3.000
TPR S8 C5 C6 120.000 3.000
TPR S8 C5 C4 120.000 3.000
TPR C6 C5 C4 120.000 3.000
TPR C5 C6 HC6 120.000 3.000
TPR C5 C6 C1 120.000 3.000
TPR HC6 C6 C1 120.000 3.000
TPR C6 C1 HC1 120.000 3.000
TPR C6 C1 C2 120.000 3.000
TPR HC1 C1 C2 120.000 3.000
TPR C5 C4 HC4 120.000 3.000
TPR C5 C4 C3 120.000 3.000
TPR HC4 C4 C3 120.000 3.000
TPR C4 C3 HC3 120.000 3.000
TPR C4 C3 C2 120.000 3.000
TPR HC3 C3 C2 120.000 3.000
TPR C3 C2 C7 120.000 3.000
TPR C3 C2 C1 120.000 3.000
TPR C7 C2 C1 120.000 3.000
TPR C2 C7 HC73 109.470 3.000
TPR C2 C7 HC72 109.470 3.000
TPR C2 C7 HC71 109.470 3.000
TPR HC73 C7 HC72 109.470 3.000
TPR HC73 C7 HC71 109.470 3.000
TPR HC72 C7 HC71 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
TPR var_1 OXT C CA N -154.849 20.000 3
TPR var_2 C CA CB CG 150.000 20.000 3
TPR var_3 CA CB CG CD -30.000 20.000 3
TPR var_4 CB CG CD N 30.000 20.000 3
TPR var_5 C CA N S8 60.000 20.000 3
TPR var_6 CA N CD CG -30.000 20.000 1
TPR var_7 CA N S8 C5 94.342 20.000 1
TPR var_8 N S8 C5 C4 -93.220 20.000 1
TPR CONST_1 S8 C5 C6 C1 180.000 0.000 0
TPR CONST_2 C5 C6 C1 C2 0.000 0.000 0
TPR CONST_3 C6 C1 C2 C3 0.000 0.000 0
TPR CONST_4 S8 C5 C4 C3 180.000 0.000 0
TPR CONST_5 C5 C4 C3 C2 0.000 0.000 0
TPR CONST_6 C4 C3 C2 C7 180.000 0.000 0
TPR var_9 C3 C2 C7 HC71 -90.318 20.000 1
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
TPR chir_01 S8 C5 O9 O10 negativ
TPR chir_02 CA N CB C 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
TPR plan-1 C1 0.020
TPR plan-1 C2 0.020
TPR plan-1 C6 0.020
TPR plan-1 HC1 0.020
TPR plan-1 C3 0.020
TPR plan-1 C4 0.020
TPR plan-1 C5 0.020
TPR plan-1 C7 0.020
TPR plan-1 HC3 0.020
TPR plan-1 HC4 0.020
TPR plan-1 S8 0.020
TPR plan-1 HC6 0.020
TPR plan-2 N 0.020
TPR plan-2 S8 0.020
TPR plan-2 CD 0.020
TPR plan-2 CA 0.020
TPR plan-3 C 0.020
TPR plan-3 CA 0.020
TPR plan-3 O 0.020
TPR plan-3 OXT 0.020
# ------------------------------------------------------
|
