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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
CCL CCL 'N~6~-[(CYCLOPENTYLOXY)CARBONYL]-D-LY' peptide 39 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CCL
#
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
CCL N N NH2 0.000 0.000 0.000 0.000
CCL HN1 H H 0.000 0.832 -0.038 0.578
CCL HN2 H H 0.000 -0.387 0.901 -0.255
CCL CA C CH1 0.000 -0.639 -1.240 -0.464
CCL HA H H 0.000 -0.727 -1.219 -1.559
CCL CB C CH2 0.000 -2.032 -1.359 0.159
CCL HB1 H H 0.000 -1.952 -1.290 1.246
CCL HB2 H H 0.000 -2.471 -2.321 -0.113
CCL CAF C CH2 0.000 -2.920 -0.227 -0.361
CCL HAF1 H H 0.000 -2.999 -0.296 -1.448
CCL HAF2 H H 0.000 -2.479 0.735 -0.090
CCL CAE C CH2 0.000 -4.313 -0.345 0.261
CCL HAE1 H H 0.000 -4.232 -0.276 1.348
CCL HAE2 H H 0.000 -4.752 -1.307 -0.010
CCL CAI C CH2 0.000 -5.202 0.787 -0.258
CCL HAI1 H H 0.000 -5.281 0.718 -1.345
CCL HAI2 H H 0.000 -4.762 1.749 0.013
CCL NAM N NH1 0.000 -6.536 0.673 0.337
CCL HNAM H H 0.000 -6.738 -0.077 0.983
CCL CAP C C 0.000 -7.492 1.568 0.023
CCL OAC O O 0.000 -7.248 2.471 -0.753
CCL OAN O O2 0.000 -8.718 1.464 0.571
CCL CAR C CH1 0.000 -9.699 2.464 0.187
CCL HAR H H 0.000 -9.195 3.406 -0.072
CCL CAK C CH2 0.000 -10.692 2.696 1.338
CCL HAK2 H H 0.000 -10.688 3.743 1.650
CCL HAK1 H H 0.000 -10.452 2.062 2.194
CCL CAL C CH2 0.000 -10.525 1.960 -1.014
CCL HAL1 H H 0.000 -10.541 0.869 -1.071
CCL HAL2 H H 0.000 -10.162 2.367 -1.960
CCL CAH C CH2 0.000 -11.956 2.485 -0.739
CCL HAH1 H H 0.000 -12.726 1.892 -1.236
CCL HAH2 H H 0.000 -12.078 3.537 -1.007
CCL CAG C CH2 0.000 -12.089 2.325 0.796
CCL HAG2 H H 0.000 -12.330 1.298 1.081
CCL HAG1 H H 0.000 -12.835 3.002 1.216
CCL C C C 0.000 0.199 -2.422 -0.049
CCL OXT O OC -0.500 0.065 -3.520 -0.635
CCL O O OC -0.500 1.028 -2.306 0.880
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
CCL N n/a CA START
CCL HN1 N . .
CCL HN2 N . .
CCL CA N C .
CCL HA CA . .
CCL CB CA CAF .
CCL HB1 CB . .
CCL HB2 CB . .
CCL CAF CB CAE .
CCL HAF1 CAF . .
CCL HAF2 CAF . .
CCL CAE CAF CAI .
CCL HAE1 CAE . .
CCL HAE2 CAE . .
CCL CAI CAE NAM .
CCL HAI1 CAI . .
CCL HAI2 CAI . .
CCL NAM CAI CAP .
CCL HNAM NAM . .
CCL CAP NAM OAN .
CCL OAC CAP . .
CCL OAN CAP CAR .
CCL CAR OAN CAL .
CCL HAR CAR . .
CCL CAK CAR HAK1 .
CCL HAK2 CAK . .
CCL HAK1 CAK . .
CCL CAL CAR CAH .
CCL HAL1 CAL . .
CCL HAL2 CAL . .
CCL CAH CAL CAG .
CCL HAH1 CAH . .
CCL HAH2 CAH . .
CCL CAG CAH HAG1 .
CCL HAG2 CAG . .
CCL HAG1 CAG . .
CCL C CA . END
CCL OXT C . .
CCL O C . .
CCL CAK CAG . 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
CCL CAK CAR single 1.524 0.020
CCL CAK CAG single 1.524 0.020
CCL HAK1 CAK single 1.092 0.020
CCL HAK2 CAK single 1.092 0.020
CCL CAG CAH single 1.524 0.020
CCL HAG1 CAG single 1.092 0.020
CCL HAG2 CAG single 1.092 0.020
CCL CAH CAL single 1.524 0.020
CCL HAH1 CAH single 1.092 0.020
CCL HAH2 CAH single 1.092 0.020
CCL CAL CAR single 1.524 0.020
CCL HAL1 CAL single 1.092 0.020
CCL HAL2 CAL single 1.092 0.020
CCL CAR OAN single 1.426 0.020
CCL HAR CAR single 1.099 0.020
CCL OAN CAP single 1.454 0.020
CCL OAC CAP double 1.220 0.020
CCL CAP NAM single 1.330 0.020
CCL NAM CAI single 1.450 0.020
CCL CAI CAE single 1.524 0.020
CCL HAI1 CAI single 1.092 0.020
CCL HAI2 CAI single 1.092 0.020
CCL CAE CAF single 1.524 0.020
CCL HAE1 CAE single 1.092 0.020
CCL HAE2 CAE single 1.092 0.020
CCL CAF CB single 1.524 0.020
CCL HAF1 CAF single 1.092 0.020
CCL HAF2 CAF single 1.092 0.020
CCL CB CA single 1.524 0.020
CCL HB1 CB single 1.092 0.020
CCL HB2 CB single 1.092 0.020
CCL CA N single 1.450 0.020
CCL C CA single 1.500 0.020
CCL HA CA single 1.099 0.020
CCL OXT C deloc 1.250 0.020
CCL O C deloc 1.250 0.020
CCL HNAM NAM single 1.010 0.020
CCL HN1 N single 1.010 0.020
CCL 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
CCL HN1 N HN2 120.000 3.000
CCL HN1 N CA 120.000 3.000
CCL HN2 N CA 120.000 3.000
CCL N CA HA 109.470 3.000
CCL N CA CB 109.470 3.000
CCL N CA C 109.470 3.000
CCL HA CA CB 108.340 3.000
CCL HA CA C 108.810 3.000
CCL CB CA C 109.470 3.000
CCL CA CB HB1 109.470 3.000
CCL CA CB HB2 109.470 3.000
CCL CA CB CAF 111.000 3.000
CCL HB1 CB HB2 107.900 3.000
CCL HB1 CB CAF 109.470 3.000
CCL HB2 CB CAF 109.470 3.000
CCL CB CAF HAF1 109.470 3.000
CCL CB CAF HAF2 109.470 3.000
CCL CB CAF CAE 111.000 3.000
CCL HAF1 CAF HAF2 107.900 3.000
CCL HAF1 CAF CAE 109.470 3.000
CCL HAF2 CAF CAE 109.470 3.000
CCL CAF CAE HAE1 109.470 3.000
CCL CAF CAE HAE2 109.470 3.000
CCL CAF CAE CAI 111.000 3.000
CCL HAE1 CAE HAE2 107.900 3.000
CCL HAE1 CAE CAI 109.470 3.000
CCL HAE2 CAE CAI 109.470 3.000
CCL CAE CAI HAI1 109.470 3.000
CCL CAE CAI HAI2 109.470 3.000
CCL CAE CAI NAM 112.000 3.000
CCL HAI1 CAI HAI2 107.900 3.000
CCL HAI1 CAI NAM 109.470 3.000
CCL HAI2 CAI NAM 109.470 3.000
CCL CAI NAM HNAM 118.500 3.000
CCL CAI NAM CAP 121.500 3.000
CCL HNAM NAM CAP 120.000 3.000
CCL NAM CAP OAC 123.000 3.000
CCL NAM CAP OAN 118.000 3.000
CCL OAC CAP OAN 119.000 3.000
CCL CAP OAN CAR 111.800 3.000
CCL OAN CAR HAR 109.470 3.000
CCL OAN CAR CAK 109.470 3.000
CCL OAN CAR CAL 109.470 3.000
CCL HAR CAR CAK 108.340 3.000
CCL HAR CAR CAL 108.340 3.000
CCL CAK CAR CAL 109.470 3.000
CCL CAR CAK HAK2 109.470 3.000
CCL CAR CAK HAK1 109.470 3.000
CCL CAR CAK CAG 111.000 3.000
CCL HAK2 CAK HAK1 107.900 3.000
CCL HAK2 CAK CAG 109.470 3.000
CCL HAK1 CAK CAG 109.470 3.000
CCL CAR CAL HAL1 109.470 3.000
CCL CAR CAL HAL2 109.470 3.000
CCL CAR CAL CAH 111.000 3.000
CCL HAL1 CAL HAL2 107.900 3.000
CCL HAL1 CAL CAH 109.470 3.000
CCL HAL2 CAL CAH 109.470 3.000
CCL CAL CAH HAH1 109.470 3.000
CCL CAL CAH HAH2 109.470 3.000
CCL CAL CAH CAG 111.000 3.000
CCL HAH1 CAH HAH2 107.900 3.000
CCL HAH1 CAH CAG 109.470 3.000
CCL HAH2 CAH CAG 109.470 3.000
CCL CAH CAG HAG2 109.470 3.000
CCL CAH CAG HAG1 109.470 3.000
CCL CAH CAG CAK 111.000 3.000
CCL HAG2 CAG HAG1 107.900 3.000
CCL HAG2 CAG CAK 109.470 3.000
CCL HAG1 CAG CAK 109.470 3.000
CCL CA C OXT 118.500 3.000
CCL CA C O 118.500 3.000
CCL OXT C O 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
CCL var_1 HN2 N CA C 175.000 20.000 1
CCL var_2 N CA CB CAF 65.020 20.000 3
CCL var_3 CA CB CAF CAE -179.974 20.000 3
CCL var_4 CB CAF CAE CAI -179.998 20.000 3
CCL var_5 CAF CAE CAI NAM 179.968 20.000 3
CCL var_6 CAE CAI NAM CAP 179.999 20.000 3
CCL CONST_1 CAI NAM CAP OAN 180.000 0.000 0
CCL var_7 NAM CAP OAN CAR 179.995 20.000 1
CCL var_8 CAP OAN CAR CAL 92.796 20.000 1
CCL var_9 OAN CAR CAK CAG -120.000 20.000 3
CCL var_10 CAR CAK CAG CAH -30.000 20.000 3
CCL var_11 OAN CAR CAL CAH 150.000 20.000 3
CCL var_12 CAR CAL CAH CAG -30.000 20.000 3
CCL var_13 CAL CAH CAG CAK 30.000 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
CCL chir_01 CAR CAK CAL OAN positiv
CCL chir_02 CA CB C 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
CCL plan-1 CAP 0.020
CCL plan-1 OAN 0.020
CCL plan-1 OAC 0.020
CCL plan-1 NAM 0.020
CCL plan-1 HNAM 0.020
CCL plan-2 NAM 0.020
CCL plan-2 CAP 0.020
CCL plan-2 CAI 0.020
CCL plan-2 HNAM 0.020
CCL plan-3 C 0.020
CCL plan-3 CA 0.020
CCL plan-3 OXT 0.020
CCL plan-3 O 0.020
CCL plan-4 N 0.020
CCL plan-4 CA 0.020
CCL plan-4 HN1 0.020
CCL plan-4 HN2 0.020
# ------------------------------------------------------
|
