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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
MS8 MS8 '"(2R,3aR,7aR)-2-[(2S)-2-amino-3-hydr' non-polymer 33 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MS8
#
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
MS8 OAE O OC -0.500 0.000 0.000 0.000
MS8 CAN C C 0.000 -1.024 -0.517 -0.498
MS8 OAC O OC -0.500 -1.025 -0.874 -1.698
MS8 CAS C CT 0.000 -2.257 -0.713 0.347
MS8 CB C CH2 0.000 -2.281 -2.135 0.911
MS8 HB H H 0.000 -3.226 -2.302 1.433
MS8 HBA H H 0.000 -1.452 -2.262 1.610
MS8 CA C CH1 0.000 -2.144 -3.140 -0.234
MS8 HA H H 0.000 -1.238 -2.914 -0.814
MS8 N N NH2 0.000 -3.320 -3.049 -1.109
MS8 HNA H H 0.000 -3.212 -2.808 -2.088
MS8 HN H H 0.000 -4.247 -3.227 -0.741
MS8 C C C 0.000 -2.044 -4.533 0.330
MS8 OXT O OC -0.500 -0.953 -4.950 0.779
MS8 O O OC -0.500 -3.051 -5.276 0.345
MS8 OAL O O2 0.000 -3.437 -0.479 -0.444
MS8 CAR C CH1 0.000 -4.402 0.118 0.434
MS8 HAR H H 0.000 -4.820 -0.656 1.092
MS8 CAH C CH2 0.000 -5.528 0.795 -0.321
MS8 HAH H H 0.000 -6.286 1.120 0.395
MS8 HAHA H H 0.000 -5.968 0.077 -1.015
MS8 CAP C CH2 0.000 -5.005 2.006 -1.099
MS8 HAP H H 0.000 -5.833 2.524 -1.586
MS8 HAPA H H 0.000 -4.284 1.685 -1.853
MS8 CAG C CH2 0.000 -4.321 2.952 -0.105
MS8 HAG H H 0.000 -5.033 3.260 0.664
MS8 HAGA H H 0.000 -3.948 3.834 -0.628
MS8 OAK O O2 0.000 -3.232 2.262 0.503
MS8 CAQ C CH1 0.000 -3.582 1.114 1.278
MS8 HAQ H H 0.000 -4.080 1.377 2.222
MS8 CAJ C CH2 0.000 -2.268 0.309 1.500
MS8 HAJA H H 0.000 -2.266 -0.219 2.456
MS8 HAJ H H 0.000 -1.382 0.944 1.435
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
MS8 OAE n/a CAN START
MS8 CAN OAE CAS .
MS8 OAC CAN . .
MS8 CAS CAN OAL .
MS8 CB CAS CA .
MS8 HB CB . .
MS8 HBA CB . .
MS8 CA CB C .
MS8 HA CA . .
MS8 N CA HN .
MS8 HNA N . .
MS8 HN N . .
MS8 C CA O .
MS8 OXT C . .
MS8 O C . .
MS8 OAL CAS CAR .
MS8 CAR OAL CAH .
MS8 HAR CAR . .
MS8 CAH CAR CAP .
MS8 HAH CAH . .
MS8 HAHA CAH . .
MS8 CAP CAH CAG .
MS8 HAP CAP . .
MS8 HAPA CAP . .
MS8 CAG CAP OAK .
MS8 HAG CAG . .
MS8 HAGA CAG . .
MS8 OAK CAG CAQ .
MS8 CAQ OAK CAJ .
MS8 HAQ CAQ . .
MS8 CAJ CAQ HAJ .
MS8 HAJA CAJ . .
MS8 HAJ CAJ . END
MS8 CAS CAJ . ADD
MS8 CAR CAQ . 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
MS8 O C deloc 1.250 0.020
MS8 OXT C deloc 1.250 0.020
MS8 C CA single 1.500 0.020
MS8 N CA single 1.450 0.020
MS8 CA CB single 1.524 0.020
MS8 CB CAS single 1.524 0.020
MS8 CAS CAJ single 1.524 0.020
MS8 CAS CAN single 1.507 0.020
MS8 OAL CAS single 1.426 0.020
MS8 CAJ CAQ single 1.524 0.020
MS8 OAC CAN deloc 1.250 0.020
MS8 CAN OAE deloc 1.250 0.020
MS8 CAR OAL single 1.426 0.020
MS8 CAR CAQ single 1.524 0.020
MS8 CAH CAR single 1.524 0.020
MS8 CAQ OAK single 1.426 0.020
MS8 CAP CAH single 1.524 0.020
MS8 CAG CAP single 1.524 0.020
MS8 OAK CAG single 1.426 0.020
MS8 HA CA single 1.099 0.020
MS8 HN N single 1.010 0.020
MS8 HNA N single 1.010 0.020
MS8 HB CB single 1.092 0.020
MS8 HBA CB single 1.092 0.020
MS8 HAJ CAJ single 1.092 0.020
MS8 HAJA CAJ single 1.092 0.020
MS8 HAR CAR single 1.099 0.020
MS8 HAQ CAQ single 1.099 0.020
MS8 HAH CAH single 1.092 0.020
MS8 HAHA CAH single 1.092 0.020
MS8 HAP CAP single 1.092 0.020
MS8 HAPA CAP single 1.092 0.020
MS8 HAG CAG single 1.092 0.020
MS8 HAGA CAG single 1.092 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
MS8 OAE CAN OAC 123.000 3.000
MS8 OAE CAN CAS 118.500 3.000
MS8 OAC CAN CAS 118.500 3.000
MS8 CAN CAS CB 109.470 3.000
MS8 CAN CAS OAL 109.470 3.000
MS8 CAN CAS CAJ 109.470 3.000
MS8 CB CAS OAL 109.470 3.000
MS8 CB CAS CAJ 111.000 3.000
MS8 OAL CAS CAJ 109.470 3.000
MS8 CAS CB HB 109.470 3.000
MS8 CAS CB HBA 109.470 3.000
MS8 CAS CB CA 111.000 3.000
MS8 HB CB HBA 107.900 3.000
MS8 HB CB CA 109.470 3.000
MS8 HBA CB CA 109.470 3.000
MS8 CB CA HA 108.340 3.000
MS8 CB CA N 109.470 3.000
MS8 CB CA C 109.470 3.000
MS8 HA CA N 109.470 3.000
MS8 HA CA C 108.810 3.000
MS8 N CA C 109.470 3.000
MS8 CA N HNA 120.000 3.000
MS8 CA N HN 120.000 3.000
MS8 HNA N HN 120.000 3.000
MS8 CA C OXT 118.500 3.000
MS8 CA C O 118.500 3.000
MS8 OXT C O 123.000 3.000
MS8 CAS OAL CAR 111.800 3.000
MS8 OAL CAR HAR 109.470 3.000
MS8 OAL CAR CAH 109.470 3.000
MS8 OAL CAR CAQ 109.470 3.000
MS8 HAR CAR CAH 108.340 3.000
MS8 HAR CAR CAQ 108.340 3.000
MS8 CAH CAR CAQ 111.000 3.000
MS8 CAR CAH HAH 109.470 3.000
MS8 CAR CAH HAHA 109.470 3.000
MS8 CAR CAH CAP 111.000 3.000
MS8 HAH CAH HAHA 107.900 3.000
MS8 HAH CAH CAP 109.470 3.000
MS8 HAHA CAH CAP 109.470 3.000
MS8 CAH CAP HAP 109.470 3.000
MS8 CAH CAP HAPA 109.470 3.000
MS8 CAH CAP CAG 111.000 3.000
MS8 HAP CAP HAPA 107.900 3.000
MS8 HAP CAP CAG 109.470 3.000
MS8 HAPA CAP CAG 109.470 3.000
MS8 CAP CAG HAG 109.470 3.000
MS8 CAP CAG HAGA 109.470 3.000
MS8 CAP CAG OAK 109.470 3.000
MS8 HAG CAG HAGA 107.900 3.000
MS8 HAG CAG OAK 109.470 3.000
MS8 HAGA CAG OAK 109.470 3.000
MS8 CAG OAK CAQ 111.800 3.000
MS8 OAK CAQ HAQ 109.470 3.000
MS8 OAK CAQ CAJ 109.470 3.000
MS8 OAK CAQ CAR 109.470 3.000
MS8 HAQ CAQ CAJ 108.340 3.000
MS8 HAQ CAQ CAR 108.340 3.000
MS8 CAJ CAQ CAR 111.000 3.000
MS8 CAQ CAJ HAJA 109.470 3.000
MS8 CAQ CAJ HAJ 109.470 3.000
MS8 CAQ CAJ CAS 111.000 3.000
MS8 HAJA CAJ HAJ 107.900 3.000
MS8 HAJA CAJ CAS 109.470 3.000
MS8 HAJ CAJ CAS 109.470 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
MS8 var_1 OAE CAN CAS OAL 143.249 20.000 1
MS8 var_2 CAN CAS CAJ CAQ 120.000 20.000 1
MS8 var_3 CAN CAS CB CA -53.977 20.000 1
MS8 var_4 CAS CB CA C 175.001 20.000 3
MS8 var_5 CB CA N HN -59.972 20.000 1
MS8 var_6 CB CA C O 100.052 20.000 3
MS8 var_7 CAN CAS OAL CAR -150.000 20.000 1
MS8 var_8 CAS OAL CAR CAH 150.000 20.000 1
MS8 var_9 OAL CAR CAQ OAK 60.000 20.000 3
MS8 var_10 OAL CAR CAH CAP -60.000 20.000 3
MS8 var_11 CAR CAH CAP CAG -60.000 20.000 3
MS8 var_12 CAH CAP CAG OAK 60.000 20.000 3
MS8 var_13 CAP CAG OAK CAQ -60.000 20.000 1
MS8 var_14 CAG OAK CAQ CAJ 150.000 20.000 1
MS8 var_15 OAK CAQ CAJ CAS -90.000 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
MS8 chir_01 CA C N CB negativ
MS8 chir_02 CAS CB CAJ CAN negativ
MS8 chir_03 CAR OAL CAQ CAH negativ
MS8 chir_04 CAQ CAJ CAR OAK 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
MS8 plan-1 C 0.020
MS8 plan-1 O 0.020
MS8 plan-1 OXT 0.020
MS8 plan-1 CA 0.020
MS8 plan-2 N 0.020
MS8 plan-2 CA 0.020
MS8 plan-2 HN 0.020
MS8 plan-2 HNA 0.020
MS8 plan-3 CAN 0.020
MS8 plan-3 CAS 0.020
MS8 plan-3 OAC 0.020
MS8 plan-3 OAE 0.020
# ------------------------------------------------------
|
