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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
3TY 3TY '3-[(3E)-3-(BENZYLHYDRAZONO)-4-HYDROX' peptide 39 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3TY
#
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
3TY N N NH2 0.000 0.000 0.000 0.000
3TY HN1 H H 0.000 -0.195 -0.287 -0.951
3TY HN2 H H 0.000 0.909 -0.189 0.402
3TY CA C CH1 0.000 -1.025 0.683 0.787
3TY HA H H 0.000 -1.343 0.028 1.611
3TY CB C CH2 0.000 -0.463 1.986 1.369
3TY HB2 H H 0.000 -0.125 2.609 0.539
3TY HB1 H H 0.000 0.388 1.734 2.004
3TY C1 C CR6 0.000 -1.484 2.731 2.172
3TY C6 C CR16 0.000 -2.259 3.689 1.649
3TY H6 H H 0.000 -2.146 3.937 0.601
3TY C5 C CR6 0.000 -3.265 4.422 2.451
3TY C4 C CR6 0.000 -3.391 4.054 3.883
3TY O4 O OH1 0.000 -4.319 4.717 4.659
3TY HD H H 0.000 -4.366 4.306 5.535
3TY C3 C CR16 0.000 -2.619 3.099 4.411
3TY H3 H H 0.000 -2.733 2.852 5.459
3TY C2 C CR6 0.000 -1.616 2.369 3.608
3TY O2 O O 0.000 -0.923 1.498 4.124
3TY N5 N N 0.000 -4.011 5.347 1.936
3TY NB1 N NH1 0.000 -3.761 5.546 0.628
3TY HNB1 H H 0.000 -2.994 5.093 0.151
3TY CT3 C CH2 0.000 -4.668 6.455 -0.052
3TY HT31 H H 0.000 -4.516 7.456 0.356
3TY HT32 H H 0.000 -5.691 6.131 0.153
3TY CT4 C CR6 0.000 -4.436 6.475 -1.535
3TY CT9 C CR16 0.000 -5.127 5.588 -2.352
3TY HB4 H H 0.000 -5.829 4.885 -1.920
3TY CT8 C CR16 0.000 -4.912 5.607 -3.730
3TY HB5 H H 0.000 -5.447 4.917 -4.371
3TY CT7 C CR16 0.000 -4.007 6.514 -4.281
3TY HB6 H H 0.000 -3.839 6.529 -5.351
3TY CT6 C CR16 0.000 -3.319 7.402 -3.456
3TY HB7 H H 0.000 -2.617 8.107 -3.885
3TY CT5 C CR16 0.000 -3.533 7.383 -2.077
3TY HB8 H H 0.000 -2.999 8.071 -1.432
3TY C C C 0.000 -2.199 0.913 -0.150
3TY O O OC -0.500 -2.110 1.121 -1.381
3TY OXT O OC -0.500 -3.295 0.867 0.452
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
3TY N n/a CA START
3TY HN1 N . .
3TY HN2 N . .
3TY CA N C .
3TY HA CA . .
3TY CB CA C1 .
3TY HB2 CB . .
3TY HB1 CB . .
3TY C1 CB C6 .
3TY C6 C1 C5 .
3TY H6 C6 . .
3TY C5 C6 N5 .
3TY C4 C5 C3 .
3TY O4 C4 HD .
3TY HD O4 . .
3TY C3 C4 C2 .
3TY H3 C3 . .
3TY C2 C3 O2 .
3TY O2 C2 . .
3TY N5 C5 NB1 .
3TY NB1 N5 CT3 .
3TY HNB1 NB1 . .
3TY CT3 NB1 CT4 .
3TY HT31 CT3 . .
3TY HT32 CT3 . .
3TY CT4 CT3 CT9 .
3TY CT9 CT4 CT8 .
3TY HB4 CT9 . .
3TY CT8 CT9 CT7 .
3TY HB5 CT8 . .
3TY CT7 CT8 CT6 .
3TY HB6 CT7 . .
3TY CT6 CT7 CT5 .
3TY HB7 CT6 . .
3TY CT5 CT6 HB8 .
3TY HB8 CT5 . .
3TY C CA . END
3TY O C . .
3TY OXT C . .
3TY C1 C2 . ADD
3TY CT4 CT5 . 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
3TY CA N single 1.450 0.020
3TY C CA single 1.500 0.020
3TY CB CA single 1.524 0.020
3TY HA CA single 1.099 0.020
3TY O C deloc 1.250 0.020
3TY OXT C deloc 1.250 0.020
3TY C1 CB single 1.511 0.020
3TY HB2 CB single 1.092 0.020
3TY HB1 CB single 1.092 0.020
3TY C1 C2 single 1.487 0.020
3TY C6 C1 double 1.390 0.020
3TY O2 C2 double 1.250 0.020
3TY C2 C3 single 1.390 0.020
3TY C3 C4 double 1.390 0.020
3TY H3 C3 single 1.083 0.020
3TY O4 C4 single 1.362 0.020
3TY C4 C5 single 1.487 0.020
3TY HD O4 single 0.967 0.020
3TY N5 C5 double 1.355 0.020
3TY C5 C6 single 1.390 0.020
3TY NB1 N5 single 1.320 0.020
3TY CT3 NB1 single 1.450 0.020
3TY CT4 CT3 single 1.511 0.020
3TY HT31 CT3 single 1.092 0.020
3TY HT32 CT3 single 1.092 0.020
3TY CT4 CT5 double 1.390 0.020
3TY CT9 CT4 single 1.390 0.020
3TY CT5 CT6 single 1.390 0.020
3TY HB8 CT5 single 1.083 0.020
3TY CT6 CT7 double 1.390 0.020
3TY HB7 CT6 single 1.083 0.020
3TY CT7 CT8 single 1.390 0.020
3TY HB6 CT7 single 1.083 0.020
3TY CT8 CT9 double 1.390 0.020
3TY HB5 CT8 single 1.083 0.020
3TY HB4 CT9 single 1.083 0.020
3TY H6 C6 single 1.083 0.020
3TY HN1 N single 1.010 0.020
3TY HN2 N single 1.010 0.020
3TY HNB1 NB1 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
3TY HN1 N HN2 120.000 3.000
3TY HN1 N CA 120.000 3.000
3TY HN2 N CA 120.000 3.000
3TY N CA HA 109.470 3.000
3TY N CA CB 109.470 3.000
3TY N CA C 109.470 3.000
3TY HA CA CB 108.340 3.000
3TY HA CA C 108.810 3.000
3TY CB CA C 109.470 3.000
3TY CA CB HB2 109.470 3.000
3TY CA CB HB1 109.470 3.000
3TY CA CB C1 109.470 3.000
3TY HB2 CB HB1 107.900 3.000
3TY HB2 CB C1 109.470 3.000
3TY HB1 CB C1 109.470 3.000
3TY CB C1 C6 120.000 3.000
3TY CB C1 C2 120.000 3.000
3TY C6 C1 C2 120.000 3.000
3TY C1 C6 H6 120.000 3.000
3TY C1 C6 C5 120.000 3.000
3TY H6 C6 C5 120.000 3.000
3TY C6 C5 C4 120.000 3.000
3TY C6 C5 N5 120.000 3.000
3TY C4 C5 N5 120.000 3.000
3TY C5 C4 O4 120.000 3.000
3TY C5 C4 C3 120.000 3.000
3TY O4 C4 C3 120.000 3.000
3TY C4 O4 HD 109.470 3.000
3TY C4 C3 H3 120.000 3.000
3TY C4 C3 C2 120.000 3.000
3TY H3 C3 C2 120.000 3.000
3TY C3 C2 O2 120.000 3.000
3TY C3 C2 C1 120.000 3.000
3TY O2 C2 C1 120.000 3.000
3TY C5 N5 NB1 120.000 3.000
3TY N5 NB1 HNB1 120.000 3.000
3TY N5 NB1 CT3 120.000 3.000
3TY HNB1 NB1 CT3 118.500 3.000
3TY NB1 CT3 HT31 109.470 3.000
3TY NB1 CT3 HT32 109.470 3.000
3TY NB1 CT3 CT4 109.500 3.000
3TY HT31 CT3 HT32 107.900 3.000
3TY HT31 CT3 CT4 109.470 3.000
3TY HT32 CT3 CT4 109.470 3.000
3TY CT3 CT4 CT9 120.000 3.000
3TY CT3 CT4 CT5 120.000 3.000
3TY CT9 CT4 CT5 120.000 3.000
3TY CT4 CT9 HB4 120.000 3.000
3TY CT4 CT9 CT8 120.000 3.000
3TY HB4 CT9 CT8 120.000 3.000
3TY CT9 CT8 HB5 120.000 3.000
3TY CT9 CT8 CT7 120.000 3.000
3TY HB5 CT8 CT7 120.000 3.000
3TY CT8 CT7 HB6 120.000 3.000
3TY CT8 CT7 CT6 120.000 3.000
3TY HB6 CT7 CT6 120.000 3.000
3TY CT7 CT6 HB7 120.000 3.000
3TY CT7 CT6 CT5 120.000 3.000
3TY HB7 CT6 CT5 120.000 3.000
3TY CT6 CT5 HB8 120.000 3.000
3TY CT6 CT5 CT4 120.000 3.000
3TY HB8 CT5 CT4 120.000 3.000
3TY CA C O 118.500 3.000
3TY CA C OXT 118.500 3.000
3TY 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
3TY var_1 HN2 N CA C 175.000 20.000 1
3TY var_2 N CA CB C1 179.303 20.000 3
3TY var_3 CA CB C1 C6 -93.194 20.000 2
3TY CONST_1 CB C1 C2 C3 180.000 0.000 0
3TY CONST_2 CB C1 C6 C5 180.000 0.000 0
3TY CONST_3 C1 C6 C5 N5 180.000 0.000 0
3TY CONST_4 C6 C5 C4 C3 0.000 0.000 0
3TY var_4 C5 C4 O4 HD 173.224 20.000 1
3TY CONST_5 C5 C4 C3 C2 0.000 0.000 0
3TY CONST_6 C4 C3 C2 O2 180.000 0.000 0
3TY CONST_7 C6 C5 N5 NB1 0.022 0.000 0
3TY var_5 C5 N5 NB1 CT3 172.948 20.000 1
3TY var_6 N5 NB1 CT3 CT4 -172.260 20.000 3
3TY var_7 NB1 CT3 CT4 CT9 90.055 20.000 2
3TY CONST_8 CT3 CT4 CT5 CT6 180.000 0.000 0
3TY CONST_9 CT3 CT4 CT9 CT8 180.000 0.000 0
3TY CONST_10 CT4 CT9 CT8 CT7 0.000 0.000 0
3TY CONST_11 CT9 CT8 CT7 CT6 0.000 0.000 0
3TY CONST_12 CT8 CT7 CT6 CT5 0.000 0.000 0
3TY CONST_13 CT7 CT6 CT5 CT4 0.000 0.000 0
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
3TY chir_01 CA N C CB 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
3TY plan-1 N 0.020
3TY plan-1 CA 0.020
3TY plan-1 HN1 0.020
3TY plan-1 HN2 0.020
3TY plan-2 C 0.020
3TY plan-2 CA 0.020
3TY plan-2 O 0.020
3TY plan-2 OXT 0.020
3TY plan-3 C1 0.020
3TY plan-3 CB 0.020
3TY plan-3 C2 0.020
3TY plan-3 C6 0.020
3TY plan-3 C3 0.020
3TY plan-3 C4 0.020
3TY plan-3 C5 0.020
3TY plan-3 O2 0.020
3TY plan-3 H3 0.020
3TY plan-3 O4 0.020
3TY plan-3 N5 0.020
3TY plan-3 NB1 0.020
3TY plan-3 H6 0.020
3TY plan-3 HNB1 0.020
3TY plan-4 NB1 0.020
3TY plan-4 N5 0.020
3TY plan-4 CT3 0.020
3TY plan-4 HNB1 0.020
3TY plan-5 CT4 0.020
3TY plan-5 CT3 0.020
3TY plan-5 CT5 0.020
3TY plan-5 CT9 0.020
3TY plan-5 CT6 0.020
3TY plan-5 CT7 0.020
3TY plan-5 CT8 0.020
3TY plan-5 HB8 0.020
3TY plan-5 HB7 0.020
3TY plan-5 HB6 0.020
3TY plan-5 HB5 0.020
3TY plan-5 HB4 0.020
# ------------------------------------------------------
|
