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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
ALY ALY 'N(6)-ACETYLLYSINE ' peptide 28 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ALY
#
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
ALY N N NH2 0.000 0.000 0.000 0.000
ALY HN1 H H 0.000 0.830 0.475 -0.335
ALY HN2 H H 0.000 -0.169 -0.062 0.997
ALY CA C CH1 0.000 -0.949 -0.592 -0.951
ALY HCA H H 0.000 -0.961 -1.684 -0.825
ALY CB C CH2 0.000 -2.349 -0.033 -0.688
ALY HB3 H H 0.000 -3.054 -0.474 -1.397
ALY HB2 H H 0.000 -2.337 1.051 -0.815
ALY CG C CH2 0.000 -2.777 -0.376 0.739
ALY HG3 H H 0.000 -2.071 0.064 1.446
ALY HG2 H H 0.000 -2.787 -1.461 0.864
ALY CD C CH2 0.000 -4.176 0.181 1.001
ALY HD3 H H 0.000 -4.881 -0.260 0.293
ALY HD2 H H 0.000 -4.164 1.266 0.873
ALY CE C CH2 0.000 -4.603 -0.162 2.428
ALY HE3 H H 0.000 -3.896 0.278 3.134
ALY HE2 H H 0.000 -4.613 -1.247 2.553
ALY NZ N NH1 0.000 -5.944 0.372 2.681
ALY HNZ H H 0.000 -6.430 0.879 1.954
ALY CH C C 0.000 -6.529 0.189 3.881
ALY OH O O 0.000 -5.945 -0.417 4.752
ALY CH3 C CH3 0.000 -7.908 0.740 4.138
ALY HH33 H H 0.000 -7.897 1.792 4.017
ALY HH32 H H 0.000 -8.594 0.314 3.452
ALY HH31 H H 0.000 -8.205 0.503 5.127
ALY C C C 0.000 -0.528 -0.253 -2.358
ALY O O OC -0.500 0.083 0.814 -2.587
ALY OXT O OC -0.500 -0.789 -1.038 -3.296
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
ALY N n/a CA START
ALY HN1 N . .
ALY HN2 N . .
ALY CA N C .
ALY HCA CA . .
ALY CB CA CG .
ALY HB3 CB . .
ALY HB2 CB . .
ALY CG CB CD .
ALY HG3 CG . .
ALY HG2 CG . .
ALY CD CG CE .
ALY HD3 CD . .
ALY HD2 CD . .
ALY CE CD NZ .
ALY HE3 CE . .
ALY HE2 CE . .
ALY NZ CE CH .
ALY HNZ NZ . .
ALY CH NZ CH3 .
ALY OH CH . .
ALY CH3 CH HH31 .
ALY HH33 CH3 . .
ALY HH32 CH3 . .
ALY HH31 CH3 . .
ALY C CA . END
ALY O C . .
ALY OXT C . .
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
ALY OH CH double 1.220 0.020
ALY CH3 CH single 1.500 0.020
ALY CH NZ single 1.330 0.020
ALY HH31 CH3 single 1.059 0.020
ALY HH32 CH3 single 1.059 0.020
ALY HH33 CH3 single 1.059 0.020
ALY NZ CE single 1.450 0.020
ALY CE CD single 1.524 0.020
ALY HE3 CE single 1.092 0.020
ALY HE2 CE single 1.092 0.020
ALY CD CG single 1.524 0.020
ALY HD3 CD single 1.092 0.020
ALY HD2 CD single 1.092 0.020
ALY CG CB single 1.524 0.020
ALY HG3 CG single 1.092 0.020
ALY HG2 CG single 1.092 0.020
ALY CB CA single 1.524 0.020
ALY HB3 CB single 1.092 0.020
ALY HB2 CB single 1.092 0.020
ALY CA N single 1.450 0.020
ALY C CA single 1.500 0.020
ALY HCA CA single 1.099 0.020
ALY O C deloc 1.250 0.020
ALY OXT C deloc 1.250 0.020
ALY HNZ NZ single 1.010 0.020
ALY HN1 N single 1.010 0.020
ALY 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
ALY HN1 N HN2 120.000 3.000
ALY HN1 N CA 120.000 3.000
ALY HN2 N CA 120.000 3.000
ALY N CA HCA 109.470 3.000
ALY N CA CB 109.470 3.000
ALY N CA C 109.470 3.000
ALY HCA CA CB 108.340 3.000
ALY HCA CA C 108.810 3.000
ALY CB CA C 109.470 3.000
ALY CA CB HB3 109.470 3.000
ALY CA CB HB2 109.470 3.000
ALY CA CB CG 111.000 3.000
ALY HB3 CB HB2 107.900 3.000
ALY HB3 CB CG 109.470 3.000
ALY HB2 CB CG 109.470 3.000
ALY CB CG HG3 109.470 3.000
ALY CB CG HG2 109.470 3.000
ALY CB CG CD 111.000 3.000
ALY HG3 CG HG2 107.900 3.000
ALY HG3 CG CD 109.470 3.000
ALY HG2 CG CD 109.470 3.000
ALY CG CD HD3 109.470 3.000
ALY CG CD HD2 109.470 3.000
ALY CG CD CE 111.000 3.000
ALY HD3 CD HD2 107.900 3.000
ALY HD3 CD CE 109.470 3.000
ALY HD2 CD CE 109.470 3.000
ALY CD CE HE3 109.470 3.000
ALY CD CE HE2 109.470 3.000
ALY CD CE NZ 112.000 3.000
ALY HE3 CE HE2 107.900 3.000
ALY HE3 CE NZ 109.470 3.000
ALY HE2 CE NZ 109.470 3.000
ALY CE NZ HNZ 118.500 3.000
ALY CE NZ CH 121.500 3.000
ALY HNZ NZ CH 120.000 3.000
ALY NZ CH OH 123.000 3.000
ALY NZ CH CH3 116.500 3.000
ALY OH CH CH3 123.000 3.000
ALY CH CH3 HH33 109.470 3.000
ALY CH CH3 HH32 109.470 3.000
ALY CH CH3 HH31 109.470 3.000
ALY HH33 CH3 HH32 109.470 3.000
ALY HH33 CH3 HH31 109.470 3.000
ALY HH32 CH3 HH31 109.470 3.000
ALY CA C O 118.500 3.000
ALY CA C OXT 118.500 3.000
ALY 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
ALY var_1 HN2 N CA C 175.000 20.000 1
ALY var_2 N CA CB CG -59.972 20.000 3
ALY var_3 CA CB CG CD -179.966 20.000 3
ALY var_4 CB CG CD CE -179.981 20.000 3
ALY var_5 CG CD CE NZ 179.981 20.000 3
ALY var_6 CD CE NZ CH 179.951 20.000 3
ALY CONST_1 CE NZ CH CH3 180.000 0.000 0
ALY var_7 NZ CH CH3 HH31 -179.978 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
ALY chir_01 CA CB N 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
ALY plan-1 CH 0.020
ALY plan-1 OH 0.020
ALY plan-1 CH3 0.020
ALY plan-1 NZ 0.020
ALY plan-1 HNZ 0.020
ALY plan-2 NZ 0.020
ALY plan-2 CH 0.020
ALY plan-2 CE 0.020
ALY plan-2 HNZ 0.020
ALY plan-3 N 0.020
ALY plan-3 CA 0.020
ALY plan-3 HN1 0.020
ALY plan-3 HN2 0.020
ALY plan-4 C 0.020
ALY plan-4 CA 0.020
ALY plan-4 O 0.020
ALY plan-4 OXT 0.020
# ------------------------------------------------------
|
