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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
SC2 SC2 'N-ACETYL-L-CYSTEINE ' non-polymer 18 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SC2
#
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
SC2 OT O O 0.000 0.000 0.000 0.000
SC2 CT C C 0.000 -0.611 0.554 -0.889
SC2 CM C CH3 0.000 0.119 1.433 -1.870
SC2 HMC3 H H 0.000 0.589 2.229 -1.352
SC2 HMC2 H H 0.000 0.852 0.863 -2.380
SC2 HMC1 H H 0.000 -0.570 1.829 -2.572
SC2 N N NH1 0.000 -1.944 0.382 -1.000
SC2 H2 H H 0.000 -2.452 0.843 -1.740
SC2 CA C CH1 0.000 -2.653 -0.474 -0.045
SC2 HA H H 0.000 -2.189 -0.380 0.947
SC2 C C C 0.000 -2.577 -1.907 -0.501
SC2 O O OC -0.500 -1.973 -2.196 -1.558
SC2 OXT O OC -0.500 -3.121 -2.809 0.175
SC2 CB C CH2 0.000 -4.119 -0.041 0.035
SC2 HBC1 H H 0.000 -4.648 -0.680 0.746
SC2 HBC2 H H 0.000 -4.580 -0.136 -0.950
SC2 SG S SH1 0.000 -4.212 1.685 0.585
SC2 HSG H H 0.000 -5.539 1.768 0.559
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
SC2 OT n/a CT START
SC2 CT OT N .
SC2 CM CT HMC1 .
SC2 HMC3 CM . .
SC2 HMC2 CM . .
SC2 HMC1 CM . .
SC2 N CT CA .
SC2 H2 N . .
SC2 CA N CB .
SC2 HA CA . .
SC2 C CA OXT .
SC2 O C . .
SC2 OXT C . .
SC2 CB CA SG .
SC2 HBC1 CB . .
SC2 HBC2 CB . .
SC2 SG CB HSG .
SC2 HSG SG . 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
SC2 OXT C deloc 1.250 0.020
SC2 O C deloc 1.250 0.020
SC2 C CA single 1.500 0.020
SC2 CB CA single 1.524 0.020
SC2 SG CB single 1.810 0.020
SC2 HBC1 CB single 1.092 0.020
SC2 HBC2 CB single 1.092 0.020
SC2 N CT single 1.330 0.020
SC2 CT OT double 1.220 0.020
SC2 CM CT single 1.500 0.020
SC2 CA N single 1.450 0.020
SC2 HA CA single 1.099 0.020
SC2 H2 N single 1.010 0.020
SC2 HMC1 CM single 1.059 0.020
SC2 HMC2 CM single 1.059 0.020
SC2 HMC3 CM single 1.059 0.020
SC2 HSG SG single 1.330 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
SC2 OT CT CM 123.000 3.000
SC2 OT CT N 123.000 3.000
SC2 CM CT N 116.500 3.000
SC2 CT CM HMC3 109.470 3.000
SC2 CT CM HMC2 109.470 3.000
SC2 CT CM HMC1 109.470 3.000
SC2 HMC3 CM HMC2 109.470 3.000
SC2 HMC3 CM HMC1 109.470 3.000
SC2 HMC2 CM HMC1 109.470 3.000
SC2 CT N H2 120.000 3.000
SC2 CT N CA 121.500 3.000
SC2 H2 N CA 118.500 3.000
SC2 N CA HA 108.550 3.000
SC2 N CA C 111.600 3.000
SC2 N CA CB 110.000 3.000
SC2 HA CA C 108.810 3.000
SC2 HA CA CB 108.340 3.000
SC2 C CA CB 109.470 3.000
SC2 CA C O 118.500 3.000
SC2 CA C OXT 118.500 3.000
SC2 O C OXT 123.000 3.000
SC2 CA CB HBC1 109.470 3.000
SC2 CA CB HBC2 109.470 3.000
SC2 CA CB SG 112.500 3.000
SC2 HBC1 CB HBC2 107.900 3.000
SC2 HBC1 CB SG 109.470 3.000
SC2 HBC2 CB SG 109.470 3.000
SC2 CB SG HSG 96.000 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
SC2 var_1 OT CT CM HMC1 179.917 20.000 1
SC2 CONST_1 OT CT N CA 0.000 0.000 0
SC2 var_2 CT N CA CB 154.971 20.000 3
SC2 var_3 N CA C OXT 179.967 20.000 3
SC2 var_4 N CA CB SG -60.004 20.000 3
SC2 var_5 CA CB SG HSG 179.991 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
SC2 chir_01 CA C CB N 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
SC2 plan-1 C 0.020
SC2 plan-1 CA 0.020
SC2 plan-1 OXT 0.020
SC2 plan-1 O 0.020
SC2 plan-2 CT 0.020
SC2 plan-2 N 0.020
SC2 plan-2 OT 0.020
SC2 plan-2 CM 0.020
SC2 plan-2 H2 0.020
SC2 plan-3 N 0.020
SC2 plan-3 CT 0.020
SC2 plan-3 CA 0.020
SC2 plan-3 H2 0.020
# ------------------------------------------------------
|
