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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
GLH GLH 'N-5-CYCLOHEXYL-N-5-[(CYCLOHEXYLAMINO' peptide 55 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GLH
#
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
GLH N N NH2 0.000 0.000 0.000 0.000
GLH HN1 H H 0.000 0.909 0.445 -0.040
GLH HN2 H H 0.000 -0.718 0.388 0.600
GLH CA C CH1 0.000 -0.275 -1.196 -0.805
GLH HCA H H 0.000 -0.454 -2.052 -0.139
GLH CB C CH2 0.000 -1.515 -0.955 -1.669
GLH HB2 H H 0.000 -1.719 -1.846 -2.267
GLH HB3 H H 0.000 -1.337 -0.106 -2.332
GLH CG C CH2 0.000 -2.715 -0.658 -0.769
GLH HG2 H H 0.000 -2.509 0.231 -0.170
GLH HG3 H H 0.000 -2.891 -1.509 -0.106
GLH CD C C 0.000 -3.936 -0.422 -1.619
GLH OE1 O O 0.000 -3.854 -0.483 -2.827
GLH N1 N N 0.000 -5.118 -0.140 -1.037
GLH C2 C CH1 0.000 -5.218 -0.066 0.422
GLH HC2 H H 0.000 -4.259 -0.361 0.870
GLH C7 C CH2 0.000 -6.319 -1.010 0.907
GLH HC71 H H 0.000 -6.078 -2.033 0.609
GLH HC72 H H 0.000 -7.272 -0.717 0.460
GLH C6 C CH2 0.000 -6.423 -0.932 2.432
GLH HC61 H H 0.000 -5.470 -1.226 2.876
GLH HC62 H H 0.000 -7.209 -1.607 2.777
GLH C5 C CH2 0.000 -6.760 0.501 2.847
GLH HC51 H H 0.000 -6.835 0.556 3.935
GLH HC52 H H 0.000 -7.714 0.793 2.403
GLH C4 C CH2 0.000 -5.659 1.445 2.362
GLH HC41 H H 0.000 -4.706 1.153 2.809
GLH HC42 H H 0.000 -5.900 2.468 2.660
GLH C3 C CH2 0.000 -5.555 1.367 0.837
GLH HC32 H H 0.000 -4.769 2.042 0.492
GLH HC31 H H 0.000 -6.507 1.662 0.393
GLH C1 C C 0.000 -6.210 0.072 -1.799
GLH O1 O O 0.000 -6.148 -0.075 -3.003
GLH N2 N NH1 0.000 -7.369 0.448 -1.224
GLH HN20 H H 0.000 -7.402 0.642 -0.233
GLH C8 C CH1 0.000 -8.582 0.574 -2.035
GLH HC8 H H 0.000 -8.537 -0.135 -2.874
GLH C13 C CH2 0.000 -8.687 1.999 -2.579
GLH H131 H H 0.000 -7.811 2.218 -3.194
GLH H132 H H 0.000 -8.730 2.704 -1.746
GLH C12 C CH2 0.000 -9.953 2.132 -3.427
GLH H121 H H 0.000 -9.907 1.428 -4.261
GLH H122 H H 0.000 -10.026 3.150 -3.815
GLH C11 C CH2 0.000 -11.178 1.824 -2.564
GLH H111 H H 0.000 -12.082 1.920 -3.170
GLH H112 H H 0.000 -11.223 2.529 -1.732
GLH C10 C CH2 0.000 -11.075 0.398 -2.021
GLH H101 H H 0.000 -11.031 -0.306 -2.855
GLH H102 H H 0.000 -11.951 0.178 -1.407
GLH C9 C CH2 0.000 -9.808 0.266 -1.173
GLH HC92 H H 0.000 -9.735 -0.751 -0.784
GLH HC91 H H 0.000 -9.855 0.970 -0.339
GLH C C C 0.000 0.907 -1.488 -1.692
GLH O O OC -0.500 1.630 -0.552 -2.098
GLH OXT O OC -0.500 1.165 -2.667 -2.021
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
GLH N n/a CA START
GLH HN1 N . .
GLH HN2 N . .
GLH CA N C .
GLH HCA CA . .
GLH CB CA CG .
GLH HB2 CB . .
GLH HB3 CB . .
GLH CG CB CD .
GLH HG2 CG . .
GLH HG3 CG . .
GLH CD CG N1 .
GLH OE1 CD . .
GLH N1 CD C1 .
GLH C2 N1 C7 .
GLH HC2 C2 . .
GLH C7 C2 C6 .
GLH HC71 C7 . .
GLH HC72 C7 . .
GLH C6 C7 C5 .
GLH HC61 C6 . .
GLH HC62 C6 . .
GLH C5 C6 C4 .
GLH HC51 C5 . .
GLH HC52 C5 . .
GLH C4 C5 C3 .
GLH HC41 C4 . .
GLH HC42 C4 . .
GLH C3 C4 HC31 .
GLH HC32 C3 . .
GLH HC31 C3 . .
GLH C1 N1 N2 .
GLH O1 C1 . .
GLH N2 C1 C8 .
GLH HN20 N2 . .
GLH C8 N2 C13 .
GLH HC8 C8 . .
GLH C13 C8 C12 .
GLH H131 C13 . .
GLH H132 C13 . .
GLH C12 C13 C11 .
GLH H121 C12 . .
GLH H122 C12 . .
GLH C11 C12 C10 .
GLH H111 C11 . .
GLH H112 C11 . .
GLH C10 C11 C9 .
GLH H101 C10 . .
GLH H102 C10 . .
GLH C9 C10 HC91 .
GLH HC92 C9 . .
GLH HC91 C9 . .
GLH C CA . END
GLH O C . .
GLH OXT C . .
GLH C2 C3 . ADD
GLH C8 C9 . 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
GLH CA N single 1.450 0.020
GLH CB CA single 1.524 0.020
GLH C CA single 1.500 0.020
GLH HCA CA single 1.099 0.020
GLH CG CB single 1.524 0.020
GLH HB2 CB single 1.092 0.020
GLH HB3 CB single 1.092 0.020
GLH O C deloc 1.250 0.020
GLH OXT C deloc 1.250 0.020
GLH CD CG single 1.510 0.020
GLH HG2 CG single 1.092 0.020
GLH HG3 CG single 1.092 0.020
GLH OE1 CD double 1.220 0.020
GLH N1 CD single 1.330 0.020
GLH C1 N1 single 1.330 0.020
GLH C2 N1 single 1.455 0.020
GLH O1 C1 double 1.220 0.020
GLH N2 C1 single 1.330 0.020
GLH C2 C3 single 1.524 0.020
GLH C7 C2 single 1.524 0.020
GLH HC2 C2 single 1.099 0.020
GLH C8 N2 single 1.450 0.020
GLH C3 C4 single 1.524 0.020
GLH HC31 C3 single 1.092 0.020
GLH HC32 C3 single 1.092 0.020
GLH C6 C7 single 1.524 0.020
GLH HC71 C7 single 1.092 0.020
GLH HC72 C7 single 1.092 0.020
GLH C4 C5 single 1.524 0.020
GLH HC41 C4 single 1.092 0.020
GLH HC42 C4 single 1.092 0.020
GLH C5 C6 single 1.524 0.020
GLH HC51 C5 single 1.092 0.020
GLH HC52 C5 single 1.092 0.020
GLH HC61 C6 single 1.092 0.020
GLH HC62 C6 single 1.092 0.020
GLH C8 C9 single 1.524 0.020
GLH C13 C8 single 1.524 0.020
GLH HC8 C8 single 1.099 0.020
GLH C9 C10 single 1.524 0.020
GLH HC91 C9 single 1.092 0.020
GLH HC92 C9 single 1.092 0.020
GLH C12 C13 single 1.524 0.020
GLH H131 C13 single 1.092 0.020
GLH H132 C13 single 1.092 0.020
GLH C10 C11 single 1.524 0.020
GLH H101 C10 single 1.092 0.020
GLH H102 C10 single 1.092 0.020
GLH C11 C12 single 1.524 0.020
GLH H111 C11 single 1.092 0.020
GLH H112 C11 single 1.092 0.020
GLH H121 C12 single 1.092 0.020
GLH H122 C12 single 1.092 0.020
GLH HN1 N single 1.010 0.020
GLH HN2 N single 1.010 0.020
GLH HN20 N2 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
GLH HN1 N HN2 120.000 3.000
GLH HN1 N CA 120.000 3.000
GLH HN2 N CA 120.000 3.000
GLH N CA HCA 109.470 3.000
GLH N CA CB 109.470 3.000
GLH N CA C 109.470 3.000
GLH HCA CA CB 108.340 3.000
GLH HCA CA C 108.810 3.000
GLH CB CA C 109.470 3.000
GLH CA CB HB2 109.470 3.000
GLH CA CB HB3 109.470 3.000
GLH CA CB CG 111.000 3.000
GLH HB2 CB HB3 107.900 3.000
GLH HB2 CB CG 109.470 3.000
GLH HB3 CB CG 109.470 3.000
GLH CB CG HG2 109.470 3.000
GLH CB CG HG3 109.470 3.000
GLH CB CG CD 109.470 3.000
GLH HG2 CG HG3 107.900 3.000
GLH HG2 CG CD 109.470 3.000
GLH HG3 CG CD 109.470 3.000
GLH CG CD OE1 120.500 3.000
GLH CG CD N1 116.500 3.000
GLH OE1 CD N1 123.000 3.000
GLH CD N1 C2 121.000 3.000
GLH CD N1 C1 120.000 3.000
GLH C2 N1 C1 121.000 3.000
GLH N1 C2 HC2 109.470 3.000
GLH N1 C2 C7 105.000 3.000
GLH N1 C2 C3 105.000 3.000
GLH HC2 C2 C7 108.340 3.000
GLH HC2 C2 C3 108.340 3.000
GLH C7 C2 C3 109.470 3.000
GLH C2 C7 HC71 109.470 3.000
GLH C2 C7 HC72 109.470 3.000
GLH C2 C7 C6 111.000 3.000
GLH HC71 C7 HC72 107.900 3.000
GLH HC71 C7 C6 109.470 3.000
GLH HC72 C7 C6 109.470 3.000
GLH C7 C6 HC61 109.470 3.000
GLH C7 C6 HC62 109.470 3.000
GLH C7 C6 C5 111.000 3.000
GLH HC61 C6 HC62 107.900 3.000
GLH HC61 C6 C5 109.470 3.000
GLH HC62 C6 C5 109.470 3.000
GLH C6 C5 HC51 109.470 3.000
GLH C6 C5 HC52 109.470 3.000
GLH C6 C5 C4 111.000 3.000
GLH HC51 C5 HC52 107.900 3.000
GLH HC51 C5 C4 109.470 3.000
GLH HC52 C5 C4 109.470 3.000
GLH C5 C4 HC41 109.470 3.000
GLH C5 C4 HC42 109.470 3.000
GLH C5 C4 C3 111.000 3.000
GLH HC41 C4 HC42 107.900 3.000
GLH HC41 C4 C3 109.470 3.000
GLH HC42 C4 C3 109.470 3.000
GLH C4 C3 HC32 109.470 3.000
GLH C4 C3 HC31 109.470 3.000
GLH C4 C3 C2 111.000 3.000
GLH HC32 C3 HC31 107.900 3.000
GLH HC32 C3 C2 109.470 3.000
GLH HC31 C3 C2 109.470 3.000
GLH N1 C1 O1 123.000 3.000
GLH N1 C1 N2 120.000 3.000
GLH O1 C1 N2 123.000 3.000
GLH C1 N2 HN20 120.000 3.000
GLH C1 N2 C8 121.500 3.000
GLH HN20 N2 C8 118.500 3.000
GLH N2 C8 HC8 108.550 3.000
GLH N2 C8 C13 110.000 3.000
GLH N2 C8 C9 110.000 3.000
GLH HC8 C8 C13 108.340 3.000
GLH HC8 C8 C9 108.340 3.000
GLH C13 C8 C9 109.470 3.000
GLH C8 C13 H131 109.470 3.000
GLH C8 C13 H132 109.470 3.000
GLH C8 C13 C12 111.000 3.000
GLH H131 C13 H132 107.900 3.000
GLH H131 C13 C12 109.470 3.000
GLH H132 C13 C12 109.470 3.000
GLH C13 C12 H121 109.470 3.000
GLH C13 C12 H122 109.470 3.000
GLH C13 C12 C11 111.000 3.000
GLH H121 C12 H122 107.900 3.000
GLH H121 C12 C11 109.470 3.000
GLH H122 C12 C11 109.470 3.000
GLH C12 C11 H111 109.470 3.000
GLH C12 C11 H112 109.470 3.000
GLH C12 C11 C10 111.000 3.000
GLH H111 C11 H112 107.900 3.000
GLH H111 C11 C10 109.470 3.000
GLH H112 C11 C10 109.470 3.000
GLH C11 C10 H101 109.470 3.000
GLH C11 C10 H102 109.470 3.000
GLH C11 C10 C9 111.000 3.000
GLH H101 C10 H102 107.900 3.000
GLH H101 C10 C9 109.470 3.000
GLH H102 C10 C9 109.470 3.000
GLH C10 C9 HC92 109.470 3.000
GLH C10 C9 HC91 109.470 3.000
GLH C10 C9 C8 111.000 3.000
GLH HC92 C9 HC91 107.900 3.000
GLH HC92 C9 C8 109.470 3.000
GLH HC91 C9 C8 109.470 3.000
GLH CA C O 118.500 3.000
GLH CA C OXT 118.500 3.000
GLH 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
GLH var_1 HN2 N CA C 175.000 20.000 1
GLH var_2 N CA CB CG -59.917 20.000 3
GLH var_3 CA CB CG CD 179.988 20.000 3
GLH var_4 CB CG CD N1 -179.989 20.000 3
GLH CONST_1 CG CD N1 C1 180.000 0.000 0
GLH var_5 CD N1 C2 C7 -125.399 20.000 3
GLH var_6 N1 C2 C3 C4 180.000 20.000 3
GLH var_7 N1 C2 C7 C6 180.000 20.000 3
GLH var_8 C2 C7 C6 C5 60.000 20.000 3
GLH var_9 C7 C6 C5 C4 -60.000 20.000 3
GLH var_10 C6 C5 C4 C3 60.000 20.000 3
GLH var_11 C5 C4 C3 C2 -60.000 20.000 3
GLH CONST_2 CD N1 C1 N2 180.000 0.000 0
GLH CONST_3 N1 C1 N2 C8 180.000 0.000 0
GLH var_12 C1 N2 C8 C13 -89.988 20.000 3
GLH var_13 N2 C8 C9 C10 180.000 20.000 3
GLH var_14 N2 C8 C13 C12 180.000 20.000 3
GLH var_15 C8 C13 C12 C11 60.000 20.000 3
GLH var_16 C13 C12 C11 C10 -60.000 20.000 3
GLH var_17 C12 C11 C10 C9 60.000 20.000 3
GLH var_18 C11 C10 C9 C8 -60.000 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
GLH chir_01 CA N CB C negativ
GLH chir_02 C2 N1 C3 C7 negativ
GLH chir_03 C8 N2 C9 C13 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
GLH plan-1 N 0.020
GLH plan-1 CA 0.020
GLH plan-1 HN1 0.020
GLH plan-1 HN2 0.020
GLH plan-2 C 0.020
GLH plan-2 CA 0.020
GLH plan-2 O 0.020
GLH plan-2 OXT 0.020
GLH plan-3 CD 0.020
GLH plan-3 CG 0.020
GLH plan-3 OE1 0.020
GLH plan-3 N1 0.020
GLH plan-4 N1 0.020
GLH plan-4 CD 0.020
GLH plan-4 C1 0.020
GLH plan-4 C2 0.020
GLH plan-5 C1 0.020
GLH plan-5 N1 0.020
GLH plan-5 O1 0.020
GLH plan-5 N2 0.020
GLH plan-5 HN20 0.020
GLH plan-6 N2 0.020
GLH plan-6 C1 0.020
GLH plan-6 C8 0.020
GLH plan-6 HN20 0.020
# ------------------------------------------------------
|
