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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
ACV ACV 'L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-V' non-polymer 47 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ACV
#
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
ACV O43 O OC -0.500 0.000 0.000 0.000
ACV C31 C C 0.000 -0.092 1.245 0.073
ACV O42 O OC -0.500 0.372 1.850 1.065
ACV C30 C CH1 0.000 -0.761 2.016 -1.034
ACV H30 H H 0.000 -1.225 2.922 -0.621
ACV C32 C CH1 0.000 0.282 2.411 -2.083
ACV H32 H H 0.000 -0.207 2.974 -2.891
ACV C37 C CH3 0.000 0.927 1.150 -2.659
ACV H373 H H 0.000 0.183 0.545 -3.109
ACV H372 H H 0.000 1.648 1.421 -3.386
ACV H371 H H 0.000 1.398 0.607 -1.881
ACV C33 C CH3 0.000 1.356 3.283 -1.432
ACV H333 H H 0.000 0.909 4.157 -1.034
ACV H332 H H 0.000 1.827 2.741 -0.653
ACV H331 H H 0.000 2.078 3.555 -2.157
ACV N29 N NH1 0.000 -1.790 1.182 -1.658
ACV HNT H H 0.000 -1.554 0.590 -2.441
ACV C13 C C 0.000 -3.053 1.203 -1.187
ACV O18 O O 0.000 -3.336 1.914 -0.246
ACV C12 C CH1 0.000 -4.111 0.345 -1.829
ACV H12 H H 0.000 -3.819 -0.712 -1.757
ACV C16 C CH2 0.000 -4.260 0.735 -3.300
ACV H161 H H 0.000 -3.308 0.585 -3.814
ACV H162 H H 0.000 -4.549 1.785 -3.370
ACV S17 S SH1 0.000 -5.535 -0.298 -4.074
ACV HS7 H H 0.000 -5.440 0.247 -5.284
ACV N11 N NH1 0.000 -5.387 0.546 -1.138
ACV HNB H H 0.000 -5.593 1.436 -0.707
ACV C10 C C 0.000 -6.287 -0.456 -1.079
ACV O15 O O 0.000 -6.039 -1.523 -1.597
ACV C7 C CH2 0.000 -7.599 -0.249 -0.369
ACV H71 H H 0.000 -8.144 0.569 -0.845
ACV H72 H H 0.000 -7.411 0.001 0.677
ACV C4 C CH2 0.000 -8.430 -1.531 -0.448
ACV H41 H H 0.000 -7.882 -2.348 0.027
ACV H42 H H 0.000 -8.615 -1.779 -1.495
ACV C3 C CH2 0.000 -9.763 -1.321 0.272
ACV H31 H H 0.000 -10.308 -0.503 -0.203
ACV H32A H H 0.000 -9.575 -1.072 1.319
ACV C2 C CH1 0.000 -10.594 -2.603 0.194
ACV H2 H H 0.000 -10.044 -3.425 0.673
ACV N14 N NH2 0.000 -10.846 -2.938 -1.213
ACV HNE2 H H 0.000 -10.523 -3.820 -1.594
ACV HNE1 H H 0.000 -11.344 -2.290 -1.812
ACV C1 C C 0.000 -11.906 -2.397 0.903
ACV O19 O OC -0.500 -12.005 -2.656 2.123
ACV O20 O OC -0.500 -12.897 -1.965 0.272
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
ACV O43 n/a C31 START
ACV C31 O43 C30 .
ACV O42 C31 . .
ACV C30 C31 N29 .
ACV H30 C30 . .
ACV C32 C30 C33 .
ACV H32 C32 . .
ACV C37 C32 H371 .
ACV H373 C37 . .
ACV H372 C37 . .
ACV H371 C37 . .
ACV C33 C32 H331 .
ACV H333 C33 . .
ACV H332 C33 . .
ACV H331 C33 . .
ACV N29 C30 C13 .
ACV HNT N29 . .
ACV C13 N29 C12 .
ACV O18 C13 . .
ACV C12 C13 N11 .
ACV H12 C12 . .
ACV C16 C12 S17 .
ACV H161 C16 . .
ACV H162 C16 . .
ACV S17 C16 HS7 .
ACV HS7 S17 . .
ACV N11 C12 C10 .
ACV HNB N11 . .
ACV C10 N11 C7 .
ACV O15 C10 . .
ACV C7 C10 C4 .
ACV H71 C7 . .
ACV H72 C7 . .
ACV C4 C7 C3 .
ACV H41 C4 . .
ACV H42 C4 . .
ACV C3 C4 C2 .
ACV H31 C3 . .
ACV H32A C3 . .
ACV C2 C3 C1 .
ACV H2 C2 . .
ACV N14 C2 HNE1 .
ACV HNE2 N14 . .
ACV HNE1 N14 . .
ACV C1 C2 O20 .
ACV O19 C1 . .
ACV O20 C1 . END
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
ACV C1 C2 single 1.500 0.020
ACV O19 C1 deloc 1.250 0.020
ACV O20 C1 deloc 1.250 0.020
ACV C2 C3 single 1.524 0.020
ACV N14 C2 single 1.450 0.020
ACV H2 C2 single 1.099 0.020
ACV C3 C4 single 1.524 0.020
ACV H31 C3 single 1.092 0.020
ACV H32A C3 single 1.092 0.020
ACV C4 C7 single 1.524 0.020
ACV H41 C4 single 1.092 0.020
ACV H42 C4 single 1.092 0.020
ACV C7 C10 single 1.510 0.020
ACV H71 C7 single 1.092 0.020
ACV H72 C7 single 1.092 0.020
ACV C10 N11 single 1.330 0.020
ACV O15 C10 double 1.220 0.020
ACV N11 C12 single 1.450 0.020
ACV HNB N11 single 1.010 0.020
ACV C12 C13 single 1.500 0.020
ACV C16 C12 single 1.524 0.020
ACV H12 C12 single 1.099 0.020
ACV O18 C13 double 1.220 0.020
ACV C13 N29 single 1.330 0.020
ACV HNE1 N14 single 1.010 0.020
ACV HNE2 N14 single 1.010 0.020
ACV S17 C16 single 1.810 0.020
ACV H161 C16 single 1.092 0.020
ACV H162 C16 single 1.092 0.020
ACV HS7 S17 single 1.330 0.020
ACV N29 C30 single 1.450 0.020
ACV HNT N29 single 1.010 0.020
ACV C30 C31 single 1.500 0.020
ACV C32 C30 single 1.524 0.020
ACV H30 C30 single 1.099 0.020
ACV O42 C31 deloc 1.250 0.020
ACV C31 O43 deloc 1.250 0.020
ACV C33 C32 single 1.524 0.020
ACV C37 C32 single 1.524 0.020
ACV H32 C32 single 1.099 0.020
ACV H331 C33 single 1.059 0.020
ACV H332 C33 single 1.059 0.020
ACV H333 C33 single 1.059 0.020
ACV H371 C37 single 1.059 0.020
ACV H372 C37 single 1.059 0.020
ACV H373 C37 single 1.059 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
ACV O43 C31 O42 123.000 3.000
ACV O43 C31 C30 118.500 3.000
ACV O42 C31 C30 118.500 3.000
ACV C31 C30 H30 108.810 3.000
ACV C31 C30 C32 109.470 3.000
ACV C31 C30 N29 111.600 3.000
ACV H30 C30 C32 108.340 3.000
ACV H30 C30 N29 108.550 3.000
ACV C32 C30 N29 110.000 3.000
ACV C30 C32 H32 108.340 3.000
ACV C30 C32 C37 111.000 3.000
ACV C30 C32 C33 111.000 3.000
ACV H32 C32 C37 108.340 3.000
ACV H32 C32 C33 108.340 3.000
ACV C37 C32 C33 111.000 3.000
ACV C32 C37 H373 109.470 3.000
ACV C32 C37 H372 109.470 3.000
ACV C32 C37 H371 109.470 3.000
ACV H373 C37 H372 109.470 3.000
ACV H373 C37 H371 109.470 3.000
ACV H372 C37 H371 109.470 3.000
ACV C32 C33 H333 109.470 3.000
ACV C32 C33 H332 109.470 3.000
ACV C32 C33 H331 109.470 3.000
ACV H333 C33 H332 109.470 3.000
ACV H333 C33 H331 109.470 3.000
ACV H332 C33 H331 109.470 3.000
ACV C30 N29 HNT 118.500 3.000
ACV C30 N29 C13 121.500 3.000
ACV HNT N29 C13 120.000 3.000
ACV N29 C13 O18 123.000 3.000
ACV N29 C13 C12 116.500 3.000
ACV O18 C13 C12 120.500 3.000
ACV C13 C12 H12 108.810 3.000
ACV C13 C12 C16 109.470 3.000
ACV C13 C12 N11 111.600 3.000
ACV H12 C12 C16 108.340 3.000
ACV H12 C12 N11 108.550 3.000
ACV C16 C12 N11 110.000 3.000
ACV C12 C16 H161 109.470 3.000
ACV C12 C16 H162 109.470 3.000
ACV C12 C16 S17 112.500 3.000
ACV H161 C16 H162 107.900 3.000
ACV H161 C16 S17 109.470 3.000
ACV H162 C16 S17 109.470 3.000
ACV C16 S17 HS7 96.000 3.000
ACV C12 N11 HNB 118.500 3.000
ACV C12 N11 C10 121.500 3.000
ACV HNB N11 C10 120.000 3.000
ACV N11 C10 O15 123.000 3.000
ACV N11 C10 C7 116.500 3.000
ACV O15 C10 C7 120.500 3.000
ACV C10 C7 H71 109.470 3.000
ACV C10 C7 H72 109.470 3.000
ACV C10 C7 C4 109.470 3.000
ACV H71 C7 H72 107.900 3.000
ACV H71 C7 C4 109.470 3.000
ACV H72 C7 C4 109.470 3.000
ACV C7 C4 H41 109.470 3.000
ACV C7 C4 H42 109.470 3.000
ACV C7 C4 C3 111.000 3.000
ACV H41 C4 H42 107.900 3.000
ACV H41 C4 C3 109.470 3.000
ACV H42 C4 C3 109.470 3.000
ACV C4 C3 H31 109.470 3.000
ACV C4 C3 H32A 109.470 3.000
ACV C4 C3 C2 111.000 3.000
ACV H31 C3 H32A 107.900 3.000
ACV H31 C3 C2 109.470 3.000
ACV H32A C3 C2 109.470 3.000
ACV C3 C2 H2 108.340 3.000
ACV C3 C2 N14 109.470 3.000
ACV C3 C2 C1 109.470 3.000
ACV H2 C2 N14 109.470 3.000
ACV H2 C2 C1 108.810 3.000
ACV N14 C2 C1 109.470 3.000
ACV C2 N14 HNE2 120.000 3.000
ACV C2 N14 HNE1 120.000 3.000
ACV HNE2 N14 HNE1 120.000 3.000
ACV C2 C1 O19 118.500 3.000
ACV C2 C1 O20 118.500 3.000
ACV O19 C1 O20 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
ACV var_1 O43 C31 C30 N29 30.030 20.000 3
ACV var_2 C31 C30 C32 C33 -59.967 20.000 3
ACV var_3 C30 C32 C37 H371 -60.068 20.000 3
ACV var_4 C30 C32 C33 H331 179.940 20.000 3
ACV var_5 C31 C30 N29 C13 90.034 20.000 3
ACV CONST_1 C30 N29 C13 C12 180.000 0.000 0
ACV var_6 N29 C13 C12 N11 179.940 20.000 3
ACV var_7 C13 C12 C16 S17 -179.979 20.000 3
ACV var_8 C12 C16 S17 HS7 -179.968 20.000 1
ACV var_9 C13 C12 N11 C10 -150.015 20.000 3
ACV CONST_2 C12 N11 C10 C7 180.000 0.000 0
ACV var_10 N11 C10 C7 C4 179.973 20.000 3
ACV var_11 C10 C7 C4 C3 179.980 20.000 3
ACV var_12 C7 C4 C3 C2 179.983 20.000 3
ACV var_13 C4 C3 C2 C1 -179.997 20.000 3
ACV var_14 C3 C2 N14 HNE1 -60.024 20.000 1
ACV var_15 C3 C2 C1 O20 90.023 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
ACV chir_01 C2 C1 C3 N14 positiv
ACV chir_02 C12 N11 C13 C16 positiv
ACV chir_03 C30 N29 C31 C32 negativ
ACV chir_04 C32 C30 C33 C37 negativ
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
ACV plan-1 C1 0.020
ACV plan-1 C2 0.020
ACV plan-1 O19 0.020
ACV plan-1 O20 0.020
ACV plan-2 C10 0.020
ACV plan-2 C7 0.020
ACV plan-2 N11 0.020
ACV plan-2 O15 0.020
ACV plan-2 HNB 0.020
ACV plan-3 N11 0.020
ACV plan-3 C10 0.020
ACV plan-3 C12 0.020
ACV plan-3 HNB 0.020
ACV plan-4 C13 0.020
ACV plan-4 C12 0.020
ACV plan-4 O18 0.020
ACV plan-4 N29 0.020
ACV plan-4 HNT 0.020
ACV plan-5 N14 0.020
ACV plan-5 C2 0.020
ACV plan-5 HNE1 0.020
ACV plan-5 HNE2 0.020
ACV plan-6 N29 0.020
ACV plan-6 C13 0.020
ACV plan-6 C30 0.020
ACV plan-6 HNT 0.020
ACV plan-7 C31 0.020
ACV plan-7 C30 0.020
ACV plan-7 O42 0.020
ACV plan-7 O43 0.020
# ------------------------------------------------------
|
