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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
IAM IAM '4-[(ISOPROPYLAMINO)METHYL]PHENYLALAN' peptide 36 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IAM
#
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
IAM N N NH2 0.000 0.000 0.000 0.000
IAM HN1 H H 0.000 0.200 -0.942 0.300
IAM HN2 H H 0.000 -0.848 0.204 -0.506
IAM CA C CH1 0.000 0.931 1.059 0.295
IAM HA H H 0.000 1.354 1.418 -0.654
IAM CB C CH2 0.000 0.228 2.238 0.980
IAM HB H H 0.000 0.119 1.989 2.038
IAM HB1 H H 0.000 -0.761 2.342 0.528
IAM CG C CR6 0.000 0.986 3.537 0.843
IAM CD2 C CR16 0.000 0.730 4.361 -0.242
IAM HD2 H H 0.000 -0.006 4.075 -0.983
IAM CE2 C CR16 0.000 1.429 5.560 -0.370
IAM HE2 H H 0.000 1.238 6.211 -1.214
IAM CZ C CR6 0.000 2.375 5.921 0.590
IAM CE1 C CR16 0.000 2.622 5.082 1.676
IAM HE1 H H 0.000 3.357 5.361 2.421
IAM CD1 C CR16 0.000 1.922 3.882 1.803
IAM HD1 H H 0.000 2.108 3.227 2.645
IAM CT C CH2 0.000 3.125 7.203 0.453
IAM HT1 H H 0.000 3.356 7.568 1.456
IAM HT2 H H 0.000 2.476 7.921 -0.053
IAM NH N NH1 0.000 4.346 7.047 -0.295
IAM HNH H H 0.000 4.662 6.173 -0.691
IAM CI C CH1 0.000 5.072 8.311 -0.409
IAM HI H H 0.000 5.283 8.695 0.599
IAM CK2 C CH3 0.000 6.389 8.060 -1.130
IAM HK23 H H 0.000 6.193 7.689 -2.102
IAM HK22 H H 0.000 6.930 8.967 -1.200
IAM HK21 H H 0.000 6.957 7.350 -0.588
IAM CK1 C CH3 0.000 4.206 9.318 -1.152
IAM HK13 H H 0.000 3.997 8.955 -2.124
IAM HK12 H H 0.000 3.299 9.459 -0.625
IAM HK11 H H 0.000 4.721 10.241 -1.222
IAM C C C 0.000 2.074 0.558 1.166
IAM O O OC -0.500 1.926 -0.319 2.045
IAM OXT O OC -0.500 3.183 1.088 0.931
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
IAM N n/a CA START
IAM HN1 N . .
IAM HN2 N . .
IAM CA N C .
IAM HA CA . .
IAM CB CA CG .
IAM HB CB . .
IAM HB1 CB . .
IAM CG CB CD2 .
IAM CD2 CG CE2 .
IAM HD2 CD2 . .
IAM CE2 CD2 CZ .
IAM HE2 CE2 . .
IAM CZ CE2 CT .
IAM CE1 CZ CD1 .
IAM HE1 CE1 . .
IAM CD1 CE1 HD1 .
IAM HD1 CD1 . .
IAM CT CZ NH .
IAM HT1 CT . .
IAM HT2 CT . .
IAM NH CT CI .
IAM HNH NH . .
IAM CI NH CK1 .
IAM HI CI . .
IAM CK2 CI HK21 .
IAM HK23 CK2 . .
IAM HK22 CK2 . .
IAM HK21 CK2 . .
IAM CK1 CI HK11 .
IAM HK13 CK1 . .
IAM HK12 CK1 . .
IAM HK11 CK1 . .
IAM C CA . END
IAM O C . .
IAM OXT C . .
IAM CG CD1 . 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
IAM CA N single 1.450 0.020
IAM CB CA single 1.524 0.020
IAM C CA single 1.500 0.020
IAM HA CA single 1.099 0.020
IAM CG CB single 1.511 0.020
IAM HB CB single 1.092 0.020
IAM HB1 CB single 1.092 0.020
IAM CG CD1 double 1.390 0.020
IAM CD2 CG single 1.390 0.020
IAM CD1 CE1 single 1.390 0.020
IAM HD1 CD1 single 1.083 0.020
IAM CE1 CZ double 1.390 0.020
IAM HE1 CE1 single 1.083 0.020
IAM CZ CE2 single 1.390 0.020
IAM CT CZ single 1.511 0.020
IAM CE2 CD2 double 1.390 0.020
IAM HE2 CE2 single 1.083 0.020
IAM HD2 CD2 single 1.083 0.020
IAM NH CT single 1.450 0.020
IAM HT1 CT single 1.092 0.020
IAM HT2 CT single 1.092 0.020
IAM CI NH single 1.450 0.020
IAM CK1 CI single 1.524 0.020
IAM CK2 CI single 1.524 0.020
IAM HI CI single 1.099 0.020
IAM HK11 CK1 single 1.059 0.020
IAM HK12 CK1 single 1.059 0.020
IAM HK13 CK1 single 1.059 0.020
IAM HK21 CK2 single 1.059 0.020
IAM HK22 CK2 single 1.059 0.020
IAM HK23 CK2 single 1.059 0.020
IAM O C deloc 1.250 0.020
IAM OXT C deloc 1.250 0.020
IAM HN1 N single 1.010 0.020
IAM HN2 N single 1.010 0.020
IAM HNH NH 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
IAM HN1 N HN2 120.000 3.000
IAM HN1 N CA 120.000 3.000
IAM HN2 N CA 120.000 3.000
IAM N CA HA 109.470 3.000
IAM N CA CB 109.470 3.000
IAM N CA C 109.470 3.000
IAM HA CA CB 108.340 3.000
IAM HA CA C 108.810 3.000
IAM CB CA C 109.470 3.000
IAM CA CB HB 109.470 3.000
IAM CA CB HB1 109.470 3.000
IAM CA CB CG 109.470 3.000
IAM HB CB HB1 107.900 3.000
IAM HB CB CG 109.470 3.000
IAM HB1 CB CG 109.470 3.000
IAM CB CG CD2 120.000 3.000
IAM CB CG CD1 120.000 3.000
IAM CD2 CG CD1 120.000 3.000
IAM CG CD2 HD2 120.000 3.000
IAM CG CD2 CE2 120.000 3.000
IAM HD2 CD2 CE2 120.000 3.000
IAM CD2 CE2 HE2 120.000 3.000
IAM CD2 CE2 CZ 120.000 3.000
IAM HE2 CE2 CZ 120.000 3.000
IAM CE2 CZ CE1 120.000 3.000
IAM CE2 CZ CT 120.000 3.000
IAM CE1 CZ CT 120.000 3.000
IAM CZ CE1 HE1 120.000 3.000
IAM CZ CE1 CD1 120.000 3.000
IAM HE1 CE1 CD1 120.000 3.000
IAM CE1 CD1 HD1 120.000 3.000
IAM CE1 CD1 CG 120.000 3.000
IAM HD1 CD1 CG 120.000 3.000
IAM CZ CT HT1 109.470 3.000
IAM CZ CT HT2 109.470 3.000
IAM CZ CT NH 109.500 3.000
IAM HT1 CT HT2 107.900 3.000
IAM HT1 CT NH 109.470 3.000
IAM HT2 CT NH 109.470 3.000
IAM CT NH HNH 118.500 3.000
IAM CT NH CI 120.000 3.000
IAM HNH NH CI 118.500 3.000
IAM NH CI HI 108.550 3.000
IAM NH CI CK2 110.000 3.000
IAM NH CI CK1 110.000 3.000
IAM HI CI CK2 108.340 3.000
IAM HI CI CK1 108.340 3.000
IAM CK2 CI CK1 111.000 3.000
IAM CI CK2 HK23 109.470 3.000
IAM CI CK2 HK22 109.470 3.000
IAM CI CK2 HK21 109.470 3.000
IAM HK23 CK2 HK22 109.470 3.000
IAM HK23 CK2 HK21 109.470 3.000
IAM HK22 CK2 HK21 109.470 3.000
IAM CI CK1 HK13 109.470 3.000
IAM CI CK1 HK12 109.470 3.000
IAM CI CK1 HK11 109.470 3.000
IAM HK13 CK1 HK12 109.470 3.000
IAM HK13 CK1 HK11 109.470 3.000
IAM HK12 CK1 HK11 109.470 3.000
IAM CA C O 118.500 3.000
IAM CA C OXT 118.500 3.000
IAM 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
IAM var_1 HN2 N CA C 175.000 20.000 1
IAM var_2 N CA CB CG -158.204 20.000 3
IAM var_3 CA CB CG CD2 90.023 20.000 2
IAM CONST_1 CB CG CD1 CE1 180.000 0.000 0
IAM CONST_2 CB CG CD2 CE2 180.000 0.000 0
IAM CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
IAM CONST_4 CD2 CE2 CZ CT 180.000 0.000 0
IAM CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
IAM CONST_6 CZ CE1 CD1 CG 0.000 0.000 0
IAM var_4 CE2 CZ CT NH -89.950 20.000 2
IAM var_5 CZ CT NH CI -179.524 20.000 3
IAM var_6 CT NH CI CK1 -61.347 20.000 3
IAM var_7 NH CI CK2 HK21 -58.881 20.000 3
IAM var_8 NH CI CK1 HK11 179.030 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
IAM chir_01 CA N CB C negativ
IAM chir_02 CI NH CK1 CK2 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
IAM plan-1 N 0.020
IAM plan-1 CA 0.020
IAM plan-1 HN1 0.020
IAM plan-1 HN2 0.020
IAM plan-2 CG 0.020
IAM plan-2 CB 0.020
IAM plan-2 CD1 0.020
IAM plan-2 CD2 0.020
IAM plan-2 CE1 0.020
IAM plan-2 CZ 0.020
IAM plan-2 CE2 0.020
IAM plan-2 HD1 0.020
IAM plan-2 HE1 0.020
IAM plan-2 CT 0.020
IAM plan-2 HE2 0.020
IAM plan-2 HD2 0.020
IAM plan-3 NH 0.020
IAM plan-3 CT 0.020
IAM plan-3 CI 0.020
IAM plan-3 HNH 0.020
IAM plan-4 C 0.020
IAM plan-4 CA 0.020
IAM plan-4 O 0.020
IAM plan-4 OXT 0.020
# ------------------------------------------------------
|
