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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
HTI HTI '(4S)-4-{[(2S)-2-AMINO-3-OXOPROPYL]SU' peptide 27 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HTI
#
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
HTI N N NH2 0.000 0.000 0.000 0.000
HTI HN1 H H 0.000 0.503 -0.781 -0.392
HTI HN2 H H 0.000 0.467 0.880 0.154
HTI CA C CH1 0.000 -1.393 -0.143 0.341
HTI HA H H 0.000 -1.456 -0.101 1.438
HTI CB C CH2 0.000 -2.235 1.020 -0.192
HTI HB2 H H 0.000 -1.778 1.944 0.169
HTI HB3 H H 0.000 -3.235 0.919 0.235
HTI S S S2 0.000 -2.351 1.067 -1.999
HTI CAH C CH1 0.000 -3.401 2.546 -2.222
HTI HAH H H 0.000 -3.547 2.685 -3.303
HTI OAI O OH1 0.000 -4.690 2.345 -1.640
HTI HAI H H 0.000 -5.026 1.475 -1.894
HTI CAJ C CH2 0.000 -2.833 3.862 -1.662
HTI HAJ1 H H 0.000 -2.737 3.692 -0.587
HTI HAJ2 H H 0.000 -3.613 4.604 -1.842
HTI CAK C CH1 0.000 -1.497 4.373 -2.224
HTI HAK H H 0.000 -0.720 3.653 -1.931
HTI NAL N NH2 0.000 -1.127 5.669 -1.653
HTI HAL2 H H 0.000 -1.764 6.152 -1.031
HTI HAL1 H H 0.000 -0.234 6.088 -1.877
HTI CAM C C 0.000 -1.462 4.489 -3.737
HTI OAN O OC -0.500 -1.044 3.441 -4.277
HTI OAO O OC -0.500 -1.780 5.503 -4.396
HTI C C C 0.000 -1.944 -1.496 -0.076
HTI O O OC -0.500 -1.296 -2.336 -0.739
HTI OXT O OC -0.500 -3.123 -1.686 0.297
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
HTI N n/a CA START
HTI HN1 N . .
HTI HN2 N . .
HTI CA N C .
HTI HA CA . .
HTI CB CA S .
HTI HB2 CB . .
HTI HB3 CB . .
HTI S CB CAH .
HTI CAH S CAJ .
HTI HAH CAH . .
HTI OAI CAH HAI .
HTI HAI OAI . .
HTI CAJ CAH CAK .
HTI HAJ1 CAJ . .
HTI HAJ2 CAJ . .
HTI CAK CAJ CAM .
HTI HAK CAK . .
HTI NAL CAK HAL1 .
HTI HAL2 NAL . .
HTI HAL1 NAL . .
HTI CAM CAK OAO .
HTI OAN CAM . .
HTI OAO CAM . .
HTI C CA . END
HTI O C . .
HTI 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
HTI CA N single 1.450 0.020
HTI CB CA single 1.524 0.020
HTI C CA single 1.500 0.020
HTI HA CA single 1.099 0.020
HTI S CB single 1.762 0.020
HTI HB2 CB single 1.092 0.020
HTI HB3 CB single 1.092 0.020
HTI CAH S single 1.765 0.020
HTI OAI CAH single 1.432 0.020
HTI CAJ CAH single 1.524 0.020
HTI HAH CAH single 1.099 0.020
HTI HAI OAI single 0.967 0.020
HTI CAK CAJ single 1.524 0.020
HTI HAJ1 CAJ single 1.092 0.020
HTI HAJ2 CAJ single 1.092 0.020
HTI NAL CAK single 1.450 0.020
HTI CAM CAK single 1.500 0.020
HTI HAK CAK single 1.099 0.020
HTI OAN CAM deloc 1.250 0.020
HTI OAO CAM deloc 1.250 0.020
HTI O C deloc 1.250 0.020
HTI OXT C deloc 1.250 0.020
HTI HN1 N single 1.010 0.020
HTI HN2 N single 1.010 0.020
HTI HAL1 NAL single 1.010 0.020
HTI HAL2 NAL 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
HTI HN1 N HN2 120.000 3.000
HTI HN1 N CA 120.000 3.000
HTI HN2 N CA 120.000 3.000
HTI N CA HA 109.470 3.000
HTI N CA CB 109.470 3.000
HTI N CA C 109.470 3.000
HTI HA CA CB 108.340 3.000
HTI HA CA C 108.810 3.000
HTI CB CA C 109.470 3.000
HTI CA CB HB2 109.470 3.000
HTI CA CB HB3 109.470 3.000
HTI CA CB S 109.500 3.000
HTI HB2 CB HB3 107.900 3.000
HTI HB2 CB S 109.500 3.000
HTI HB3 CB S 109.500 3.000
HTI CB S CAH 100.375 3.000
HTI S CAH HAH 109.500 3.000
HTI S CAH OAI 109.500 3.000
HTI S CAH CAJ 109.500 3.000
HTI HAH CAH OAI 109.470 3.000
HTI HAH CAH CAJ 108.340 3.000
HTI OAI CAH CAJ 109.470 3.000
HTI CAH OAI HAI 109.470 3.000
HTI CAH CAJ HAJ1 109.470 3.000
HTI CAH CAJ HAJ2 109.470 3.000
HTI CAH CAJ CAK 111.000 3.000
HTI HAJ1 CAJ HAJ2 107.900 3.000
HTI HAJ1 CAJ CAK 109.470 3.000
HTI HAJ2 CAJ CAK 109.470 3.000
HTI CAJ CAK HAK 108.340 3.000
HTI CAJ CAK NAL 109.470 3.000
HTI CAJ CAK CAM 109.470 3.000
HTI HAK CAK NAL 109.470 3.000
HTI HAK CAK CAM 108.810 3.000
HTI NAL CAK CAM 109.470 3.000
HTI CAK NAL HAL2 120.000 3.000
HTI CAK NAL HAL1 120.000 3.000
HTI HAL2 NAL HAL1 120.000 3.000
HTI CAK CAM OAN 118.500 3.000
HTI CAK CAM OAO 118.500 3.000
HTI OAN CAM OAO 123.000 3.000
HTI CA C O 118.500 3.000
HTI CA C OXT 118.500 3.000
HTI 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
HTI var_1 HN2 N CA C 175.000 20.000 1
HTI var_2 N CA CB S 67.316 20.000 3
HTI var_3 CA CB S CAH 179.988 20.000 1
HTI var_4 CB S CAH CAJ 59.981 20.000 1
HTI var_5 S CAH OAI HAI -45.752 20.000 1
HTI var_6 S CAH CAJ CAK 60.468 20.000 3
HTI var_7 CAH CAJ CAK CAM 53.094 20.000 3
HTI var_8 CAJ CAK NAL HAL1 175.000 20.000 1
HTI var_9 CAJ CAK CAM OAO 90.226 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
HTI chir_01 CA N CB C negativ
HTI chir_02 CAH S OAI CAJ negativ
HTI chir_03 CAK CAJ NAL CAM 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
HTI plan-1 N 0.020
HTI plan-1 CA 0.020
HTI plan-1 HN1 0.020
HTI plan-1 HN2 0.020
HTI plan-2 NAL 0.020
HTI plan-2 CAK 0.020
HTI plan-2 HAL1 0.020
HTI plan-2 HAL2 0.020
HTI plan-3 CAM 0.020
HTI plan-3 CAK 0.020
HTI plan-3 OAN 0.020
HTI plan-3 OAO 0.020
HTI plan-4 C 0.020
HTI plan-4 CA 0.020
HTI plan-4 O 0.020
HTI plan-4 OXT 0.020
# ------------------------------------------------------
|
