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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
P2S P2S '(2S)-2-AMINO-4-[[(2R)-2-CARBOXYBUTYL' non-polymer 38 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P2S
#
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
P2S O1T O OC -0.500 0.000 0.000 0.000
P2S C1 C C 0.000 -0.897 -0.064 0.870
P2S O1 O OC -0.500 -0.876 -0.978 1.724
P2S CA C CH1 0.000 -2.003 0.961 0.889
P2S HA H H 0.000 -2.229 1.237 1.928
P2S N N NH2 0.000 -1.576 2.154 0.147
P2S HN2 H H 0.000 -2.147 2.520 -0.606
P2S HN1 H H 0.000 -0.708 2.620 0.383
P2S CB C CH2 0.000 -3.254 0.372 0.234
P2S HB1 H H 0.000 -3.518 -0.564 0.730
P2S HB2 H H 0.000 -3.055 0.180 -0.822
P2S CG C CH2 0.000 -4.411 1.365 0.364
P2S HG1 H H 0.000 -4.145 2.301 -0.132
P2S HG2 H H 0.000 -4.608 1.558 1.421
P2S S S ST 0.000 -5.896 0.668 -0.411
P2S OS O O 0.000 -5.719 0.189 -1.738
P2S NS N N 0.000 -6.295 -0.515 0.409
P2S P P P 0.000 -6.382 -2.000 -0.282
P2S OP1 O OH1 0.000 -4.916 -2.449 -0.775
P2S HP1 H H 0.000 -4.213 -2.601 -0.128
P2S OP2 O OH1 0.000 -6.934 -3.062 0.795
P2S HP2 H H 0.000 -7.044 -3.990 0.546
P2S OP3 O O 0.000 -7.299 -1.952 -1.443
P2S CD C CH2 0.000 -7.199 1.912 -0.204
P2S HD1 H H 0.000 -6.935 2.812 -0.764
P2S HD2 H H 0.000 -7.299 2.161 0.855
P2S CE C CH1 0.000 -8.525 1.355 -0.726
P2S HE H H 0.000 -8.383 0.965 -1.744
P2S C2 C C 0.000 -9.557 2.452 -0.747
P2S O2 O OC -0.500 -10.719 2.210 -1.143
P2S O2T O OC -0.500 -9.253 3.605 -0.369
P2S CF C CH2 0.000 -8.999 0.225 0.190
P2S HF1 H H 0.000 -9.259 0.635 1.168
P2S HF2 H H 0.000 -8.199 -0.509 0.306
P2S CH C CH3 0.000 -10.227 -0.449 -0.426
P2S HH3 H H 0.000 -9.976 -0.848 -1.376
P2S HH2 H H 0.000 -10.558 -1.233 0.206
P2S HH1 H H 0.000 -11.005 0.262 -0.539
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
P2S O1T n/a C1 START
P2S C1 O1T CA .
P2S O1 C1 . .
P2S CA C1 CB .
P2S HA CA . .
P2S N CA HN1 .
P2S HN2 N . .
P2S HN1 N . .
P2S CB CA CG .
P2S HB1 CB . .
P2S HB2 CB . .
P2S CG CB S .
P2S HG1 CG . .
P2S HG2 CG . .
P2S S CG CD .
P2S OS S . .
P2S NS S P .
P2S P NS OP3 .
P2S OP1 P HP1 .
P2S HP1 OP1 . .
P2S OP2 P HP2 .
P2S HP2 OP2 . .
P2S OP3 P . .
P2S CD S CE .
P2S HD1 CD . .
P2S HD2 CD . .
P2S CE CD CF .
P2S HE CE . .
P2S C2 CE O2T .
P2S O2 C2 . .
P2S O2T C2 . .
P2S CF CE CH .
P2S HF1 CF . .
P2S HF2 CF . .
P2S CH CF HH1 .
P2S HH3 CH . .
P2S HH2 CH . .
P2S HH1 CH . 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
P2S OP3 P double 1.480 0.020
P2S OP1 P single 1.610 0.020
P2S OP2 P single 1.610 0.020
P2S P NS single 1.670 0.020
P2S HP1 OP1 single 0.967 0.020
P2S HP2 OP2 single 0.967 0.020
P2S NS S double 1.520 0.020
P2S OS S double 1.436 0.020
P2S CD S single 1.662 0.020
P2S S CG single 1.662 0.020
P2S CE CD single 1.524 0.020
P2S HD1 CD single 1.092 0.020
P2S HD2 CD single 1.092 0.020
P2S C2 CE single 1.500 0.020
P2S CF CE single 1.524 0.020
P2S HE CE single 1.099 0.020
P2S O2T C2 deloc 1.250 0.020
P2S O2 C2 deloc 1.250 0.020
P2S CH CF single 1.513 0.020
P2S HF1 CF single 1.092 0.020
P2S HF2 CF single 1.092 0.020
P2S HH1 CH single 1.059 0.020
P2S HH2 CH single 1.059 0.020
P2S HH3 CH single 1.059 0.020
P2S CG CB single 1.524 0.020
P2S HG1 CG single 1.092 0.020
P2S HG2 CG single 1.092 0.020
P2S CB CA single 1.524 0.020
P2S HB1 CB single 1.092 0.020
P2S HB2 CB single 1.092 0.020
P2S N CA single 1.450 0.020
P2S CA C1 single 1.500 0.020
P2S HA CA single 1.099 0.020
P2S HN1 N single 1.010 0.020
P2S HN2 N single 1.010 0.020
P2S O1 C1 deloc 1.250 0.020
P2S C1 O1T 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
P2S O1T C1 O1 123.000 3.000
P2S O1T C1 CA 118.500 3.000
P2S O1 C1 CA 118.500 3.000
P2S C1 CA HA 108.810 3.000
P2S C1 CA N 109.470 3.000
P2S C1 CA CB 109.470 3.000
P2S HA CA N 109.470 3.000
P2S HA CA CB 108.340 3.000
P2S N CA CB 109.470 3.000
P2S CA N HN2 120.000 3.000
P2S CA N HN1 120.000 3.000
P2S HN2 N HN1 120.000 3.000
P2S CA CB HB1 109.470 3.000
P2S CA CB HB2 109.470 3.000
P2S CA CB CG 111.000 3.000
P2S HB1 CB HB2 107.900 3.000
P2S HB1 CB CG 109.470 3.000
P2S HB2 CB CG 109.470 3.000
P2S CB CG HG1 109.470 3.000
P2S CB CG HG2 109.470 3.000
P2S CB CG S 109.500 3.000
P2S HG1 CG HG2 107.900 3.000
P2S HG1 CG S 109.500 3.000
P2S HG2 CG S 109.500 3.000
P2S CG S OS 109.500 3.000
P2S CG S NS 109.500 3.000
P2S CG S CD 109.500 3.000
P2S OS S NS 109.500 3.000
P2S OS S CD 109.500 3.000
P2S NS S CD 109.500 3.000
P2S S NS P 120.000 3.000
P2S NS P OP2 109.500 3.000
P2S NS P OP1 109.500 3.000
P2S NS P OP3 109.500 3.000
P2S OP2 P OP1 109.500 3.000
P2S OP2 P OP3 109.500 3.000
P2S OP1 P OP3 109.500 3.000
P2S P OP2 HP2 120.000 3.000
P2S P OP1 HP1 120.000 3.000
P2S S CD HD1 109.500 3.000
P2S S CD HD2 109.500 3.000
P2S S CD CE 109.500 3.000
P2S HD1 CD HD2 107.900 3.000
P2S HD1 CD CE 109.470 3.000
P2S HD2 CD CE 109.470 3.000
P2S CD CE HE 108.340 3.000
P2S CD CE C2 109.470 3.000
P2S CD CE CF 109.470 3.000
P2S HE CE C2 108.810 3.000
P2S HE CE CF 108.340 3.000
P2S C2 CE CF 109.470 3.000
P2S CE C2 O2 118.500 3.000
P2S CE C2 O2T 118.500 3.000
P2S O2 C2 O2T 123.000 3.000
P2S CE CF HF1 109.470 3.000
P2S CE CF HF2 109.470 3.000
P2S CE CF CH 111.000 3.000
P2S HF1 CF HF2 107.900 3.000
P2S HF1 CF CH 109.470 3.000
P2S HF2 CF CH 109.470 3.000
P2S CF CH HH3 109.470 3.000
P2S CF CH HH2 109.470 3.000
P2S CF CH HH1 109.470 3.000
P2S HH3 CH HH2 109.470 3.000
P2S HH3 CH HH1 109.470 3.000
P2S HH2 CH HH1 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
P2S var_1 O1T C1 CA CB 99.960 20.000 3
P2S var_2 C1 CA N HN1 -53.771 20.000 1
P2S var_3 C1 CA CB CG 175.028 20.000 3
P2S var_4 CA CB CG S -179.969 20.000 3
P2S var_5 CB CG S CD 179.985 20.000 1
P2S var_6 CG S NS P -120.999 20.000 1
P2S var_7 S NS P OP3 -55.963 20.000 1
P2S var_8 NS P OP2 HP2 -179.962 20.000 1
P2S var_9 NS P OP1 HP1 65.014 20.000 1
P2S var_10 CG S CD CE -175.176 20.000 1
P2S var_11 S CD CE CF 68.461 20.000 3
P2S var_12 CD CE C2 O2T -0.021 20.000 3
P2S var_13 CD CE CF CH -172.903 20.000 3
P2S var_14 CE CF CH HH1 -60.042 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
P2S chir_01 S NS OS CD negativ
P2S chir_02 CE CD C2 CF positiv
P2S chir_03 CA CB N C1 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
P2S plan-1 NS 0.020
P2S plan-1 P 0.020
P2S plan-1 S 0.020
P2S plan-2 C2 0.020
P2S plan-2 CE 0.020
P2S plan-2 O2T 0.020
P2S plan-2 O2 0.020
P2S plan-3 N 0.020
P2S plan-3 CA 0.020
P2S plan-3 HN1 0.020
P2S plan-3 HN2 0.020
P2S plan-4 C1 0.020
P2S plan-4 CA 0.020
P2S plan-4 O1 0.020
P2S plan-4 O1T 0.020
# ------------------------------------------------------
|
