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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
31U 31U 'D-leucyl-N-(4-carbamimidoylbenzyl)-L' non-polymer 55 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_31U
#
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
31U O32 O O 0.000 0.000 0.000 0.000
31U C14 C C 0.000 -0.393 1.112 -0.281
31U C4 C CH1 0.000 0.543 2.101 -0.928
31U H4 H H 0.000 0.003 2.663 -1.703
31U C33 C CH2 0.000 1.073 3.070 0.130
31U H33 H H 0.000 1.674 2.521 0.857
31U H33A H H 0.000 0.232 3.547 0.639
31U C17 C CH1 0.000 1.935 4.139 -0.544
31U H17 H H 0.000 2.721 3.654 -1.140
31U C12 C CH3 0.000 2.579 5.024 0.525
31U H12B H H 0.000 3.242 5.710 0.064
31U H12A H H 0.000 1.825 5.557 1.044
31U H12 H H 0.000 3.117 4.420 1.209
31U C49 C CH3 0.000 1.059 4.999 -1.458
31U H49B H H 0.000 1.655 5.740 -1.925
31U H49A H H 0.000 0.612 4.388 -2.199
31U H49 H H 0.000 0.301 5.468 -0.884
31U N5 N NH2 0.000 1.668 1.381 -1.540
31U HN5A H H 0.000 1.771 0.382 -1.405
31U HN5 H H 0.000 2.349 1.879 -2.102
31U N1 N N 0.000 -1.666 1.465 -0.015
31U C32 C CH2 0.000 -2.271 2.779 -0.296
31U H32 H H 0.000 -1.907 3.199 -1.237
31U H32A H H 0.000 -2.089 3.490 0.512
31U C3 C CH2 0.000 -3.791 2.498 -0.408
31U H3 H H 0.000 -4.085 2.090 -1.377
31U H3A H H 0.000 -4.409 3.369 -0.178
31U C2 C CH2 0.000 -3.988 1.419 0.690
31U H2 H H 0.000 -4.838 0.765 0.489
31U H2A H H 0.000 -4.089 1.850 1.689
31U C1 C CH1 0.000 -2.680 0.604 0.610
31U H1 H H 0.000 -2.356 0.318 1.621
31U C7 C C 0.000 -2.892 -0.631 -0.228
31U O22 O O 0.000 -2.261 -0.783 -1.251
31U N23 N NH1 0.000 -3.785 -1.563 0.160
31U HN23 H H 0.000 -4.311 -1.434 1.013
31U C24 C CH2 0.000 -3.991 -2.763 -0.654
31U H24 H H 0.000 -3.051 -3.312 -0.736
31U H24A H H 0.000 -4.329 -2.471 -1.651
31U C25 C CR6 0.000 -5.032 -3.639 -0.005
31U C30 C CR16 0.000 -4.647 -4.609 0.903
31U H30 H H 0.000 -3.598 -4.740 1.141
31U C29 C CR16 0.000 -5.596 -5.409 1.505
31U H29 H H 0.000 -5.295 -6.162 2.223
31U C28 C CR6 0.000 -6.945 -5.247 1.188
31U C21 C C 0.000 -7.967 -6.106 1.826
31U N47 N NH2 0.000 -7.588 -7.070 2.736
31U HN4A H H 0.000 -8.281 -7.669 3.183
31U HN47 H H 0.000 -6.607 -7.202 2.979
31U N46 N N 0.000 -9.225 -5.952 1.528
31U HN46 H H 0.000 -9.899 -6.504 1.936
31U C27 C CR16 0.000 -7.325 -4.270 0.268
31U H27 H H 0.000 -8.371 -4.138 0.019
31U C26 C CR16 0.000 -6.368 -3.472 -0.324
31U H26 H H 0.000 -6.662 -2.714 -1.040
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
31U O32 n/a C14 START
31U C14 O32 N1 .
31U C4 C14 N5 .
31U H4 C4 . .
31U C33 C4 C17 .
31U H33 C33 . .
31U H33A C33 . .
31U C17 C33 C49 .
31U H17 C17 . .
31U C12 C17 H12 .
31U H12B C12 . .
31U H12A C12 . .
31U H12 C12 . .
31U C49 C17 H49 .
31U H49B C49 . .
31U H49A C49 . .
31U H49 C49 . .
31U N5 C4 HN5 .
31U HN5A N5 . .
31U HN5 N5 . .
31U N1 C14 C32 .
31U C32 N1 C3 .
31U H32 C32 . .
31U H32A C32 . .
31U C3 C32 C2 .
31U H3 C3 . .
31U H3A C3 . .
31U C2 C3 C1 .
31U H2 C2 . .
31U H2A C2 . .
31U C1 C2 C7 .
31U H1 C1 . .
31U C7 C1 N23 .
31U O22 C7 . .
31U N23 C7 C24 .
31U HN23 N23 . .
31U C24 N23 C25 .
31U H24 C24 . .
31U H24A C24 . .
31U C25 C24 C30 .
31U C30 C25 C29 .
31U H30 C30 . .
31U C29 C30 C28 .
31U H29 C29 . .
31U C28 C29 C27 .
31U C21 C28 N46 .
31U N47 C21 HN47 .
31U HN4A N47 . .
31U HN47 N47 . .
31U N46 C21 HN46 .
31U HN46 N46 . .
31U C27 C28 C26 .
31U H27 C27 . .
31U C26 C27 H26 .
31U H26 C26 . END
31U N1 C1 . ADD
31U C25 C26 . 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
31U N1 C1 single 1.455 0.020
31U C32 N1 single 1.455 0.020
31U N1 C14 single 1.330 0.020
31U C1 C2 single 1.524 0.020
31U C7 C1 single 1.500 0.020
31U H1 C1 single 1.099 0.020
31U O22 C7 double 1.220 0.020
31U N23 C7 single 1.330 0.020
31U C24 N23 single 1.450 0.020
31U HN23 N23 single 1.010 0.020
31U C25 C24 single 1.511 0.020
31U H24 C24 single 1.092 0.020
31U H24A C24 single 1.092 0.020
31U C25 C26 double 1.390 0.020
31U C30 C25 single 1.390 0.020
31U C26 C27 single 1.390 0.020
31U H26 C26 single 1.083 0.020
31U C27 C28 double 1.390 0.020
31U H27 C27 single 1.083 0.020
31U C28 C29 single 1.390 0.020
31U C21 C28 single 1.500 0.020
31U N46 C21 double 1.260 0.020
31U N47 C21 single 1.332 0.020
31U HN46 N46 single 0.954 0.020
31U HN47 N47 single 1.010 0.020
31U HN4A N47 single 1.010 0.020
31U C29 C30 double 1.390 0.020
31U H29 C29 single 1.083 0.020
31U H30 C30 single 1.083 0.020
31U C2 C3 single 1.524 0.020
31U H2 C2 single 1.092 0.020
31U H2A C2 single 1.092 0.020
31U C3 C32 single 1.524 0.020
31U H3 C3 single 1.092 0.020
31U H3A C3 single 1.092 0.020
31U H32 C32 single 1.092 0.020
31U H32A C32 single 1.092 0.020
31U C14 O32 double 1.220 0.020
31U C4 C14 single 1.500 0.020
31U N5 C4 single 1.450 0.020
31U C33 C4 single 1.524 0.020
31U H4 C4 single 1.099 0.020
31U HN5 N5 single 1.010 0.020
31U HN5A N5 single 1.010 0.020
31U C17 C33 single 1.524 0.020
31U H33 C33 single 1.092 0.020
31U H33A C33 single 1.092 0.020
31U C12 C17 single 1.524 0.020
31U C49 C17 single 1.524 0.020
31U H17 C17 single 1.099 0.020
31U H49 C49 single 1.059 0.020
31U H49A C49 single 1.059 0.020
31U H49B C49 single 1.059 0.020
31U H12 C12 single 1.059 0.020
31U H12A C12 single 1.059 0.020
31U H12B C12 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
31U O32 C14 C4 120.500 3.000
31U O32 C14 N1 123.000 3.000
31U C4 C14 N1 116.500 3.000
31U C14 C4 H4 108.810 3.000
31U C14 C4 C33 109.470 3.000
31U C14 C4 N5 109.470 3.000
31U H4 C4 C33 108.340 3.000
31U H4 C4 N5 109.470 3.000
31U C33 C4 N5 109.470 3.000
31U C4 C33 H33 109.470 3.000
31U C4 C33 H33A 109.470 3.000
31U C4 C33 C17 111.000 3.000
31U H33 C33 H33A 107.900 3.000
31U H33 C33 C17 109.470 3.000
31U H33A C33 C17 109.470 3.000
31U C33 C17 H17 108.340 3.000
31U C33 C17 C12 111.000 3.000
31U C33 C17 C49 111.000 3.000
31U H17 C17 C12 108.340 3.000
31U H17 C17 C49 108.340 3.000
31U C12 C17 C49 111.000 3.000
31U C17 C12 H12B 109.470 3.000
31U C17 C12 H12A 109.470 3.000
31U C17 C12 H12 109.470 3.000
31U H12B C12 H12A 109.470 3.000
31U H12B C12 H12 109.470 3.000
31U H12A C12 H12 109.470 3.000
31U C17 C49 H49B 109.470 3.000
31U C17 C49 H49A 109.470 3.000
31U C17 C49 H49 109.470 3.000
31U H49B C49 H49A 109.470 3.000
31U H49B C49 H49 109.470 3.000
31U H49A C49 H49 109.470 3.000
31U C4 N5 HN5A 120.000 3.000
31U C4 N5 HN5 120.000 3.000
31U HN5A N5 HN5 120.000 3.000
31U C14 N1 C32 127.000 3.000
31U C14 N1 C1 121.000 3.000
31U C32 N1 C1 112.000 3.000
31U N1 C32 H32 109.470 3.000
31U N1 C32 H32A 109.470 3.000
31U N1 C32 C3 105.000 3.000
31U H32 C32 H32A 107.900 3.000
31U H32 C32 C3 109.470 3.000
31U H32A C32 C3 109.470 3.000
31U C32 C3 H3 109.470 3.000
31U C32 C3 H3A 109.470 3.000
31U C32 C3 C2 111.000 3.000
31U H3 C3 H3A 107.900 3.000
31U H3 C3 C2 109.470 3.000
31U H3A C3 C2 109.470 3.000
31U C3 C2 H2 109.470 3.000
31U C3 C2 H2A 109.470 3.000
31U C3 C2 C1 111.000 3.000
31U H2 C2 H2A 107.900 3.000
31U H2 C2 C1 109.470 3.000
31U H2A C2 C1 109.470 3.000
31U C2 C1 H1 108.340 3.000
31U C2 C1 C7 109.470 3.000
31U C2 C1 N1 105.000 3.000
31U H1 C1 C7 108.810 3.000
31U H1 C1 N1 109.470 3.000
31U C7 C1 N1 111.600 3.000
31U C1 C7 O22 120.500 3.000
31U C1 C7 N23 116.500 3.000
31U O22 C7 N23 123.000 3.000
31U C7 N23 HN23 120.000 3.000
31U C7 N23 C24 121.500 3.000
31U HN23 N23 C24 118.500 3.000
31U N23 C24 H24 109.470 3.000
31U N23 C24 H24A 109.470 3.000
31U N23 C24 C25 109.500 3.000
31U H24 C24 H24A 107.900 3.000
31U H24 C24 C25 109.470 3.000
31U H24A C24 C25 109.470 3.000
31U C24 C25 C30 120.000 3.000
31U C24 C25 C26 120.000 3.000
31U C30 C25 C26 120.000 3.000
31U C25 C30 H30 120.000 3.000
31U C25 C30 C29 120.000 3.000
31U H30 C30 C29 120.000 3.000
31U C30 C29 H29 120.000 3.000
31U C30 C29 C28 120.000 3.000
31U H29 C29 C28 120.000 3.000
31U C29 C28 C21 120.000 3.000
31U C29 C28 C27 120.000 3.000
31U C21 C28 C27 120.000 3.000
31U C28 C21 N47 120.000 3.000
31U C28 C21 N46 120.000 3.000
31U N47 C21 N46 120.000 3.000
31U C21 N47 HN4A 120.000 3.000
31U C21 N47 HN47 120.000 3.000
31U HN4A N47 HN47 120.000 3.000
31U C21 N46 HN46 120.000 3.000
31U C28 C27 H27 120.000 3.000
31U C28 C27 C26 120.000 3.000
31U H27 C27 C26 120.000 3.000
31U C27 C26 H26 120.000 3.000
31U C27 C26 C25 120.000 3.000
31U H26 C26 C25 120.000 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
31U var_1 O32 C14 C4 N5 19.962 20.000 3
31U var_2 C14 C4 C33 C17 -175.625 20.000 3
31U var_3 C4 C33 C17 C49 65.694 20.000 3
31U var_4 C33 C17 C12 H12 55.124 20.000 3
31U var_5 C33 C17 C49 H49 60.013 20.000 3
31U var_6 C14 C4 N5 HN5 173.818 20.000 1
31U CONST_1 O32 C14 N1 C32 180.000 0.000 0
31U var_7 C14 N1 C1 C2 180.000 20.000 3
31U var_8 C14 N1 C32 C3 150.000 20.000 1
31U var_9 N1 C32 C3 C2 30.000 20.000 3
31U var_10 C32 C3 C2 C1 -30.000 20.000 3
31U var_11 C3 C2 C1 C7 -90.000 20.000 3
31U var_12 C2 C1 C7 N23 -62.032 20.000 3
31U CONST_2 C1 C7 N23 C24 180.000 0.000 0
31U var_13 C7 N23 C24 C25 179.972 20.000 3
31U var_14 N23 C24 C25 C30 -90.297 20.000 2
31U CONST_3 C24 C25 C26 C27 180.000 0.000 0
31U CONST_4 C24 C25 C30 C29 180.000 0.000 0
31U CONST_5 C25 C30 C29 C28 0.000 0.000 0
31U CONST_6 C30 C29 C28 C27 0.000 0.000 0
31U var_15 C29 C28 C21 N46 179.996 20.000 1
31U CONST_7 C28 C21 N47 HN47 0.000 0.000 0
31U CONST_8 C28 C21 N46 HN46 180.000 0.000 0
31U CONST_9 C29 C28 C27 C26 0.000 0.000 0
31U CONST_10 C28 C27 C26 C25 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
31U chir_01 C1 N1 C7 C2 positiv
31U chir_02 C4 C14 N5 C33 positiv
31U chir_03 C17 C33 C49 C12 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
31U plan-1 N1 0.020
31U plan-1 C1 0.020
31U plan-1 C32 0.020
31U plan-1 C14 0.020
31U plan-2 C7 0.020
31U plan-2 C1 0.020
31U plan-2 O22 0.020
31U plan-2 N23 0.020
31U plan-2 HN23 0.020
31U plan-3 N23 0.020
31U plan-3 C7 0.020
31U plan-3 C24 0.020
31U plan-3 HN23 0.020
31U plan-4 C25 0.020
31U plan-4 C24 0.020
31U plan-4 C26 0.020
31U plan-4 C30 0.020
31U plan-4 C27 0.020
31U plan-4 C28 0.020
31U plan-4 C29 0.020
31U plan-4 H26 0.020
31U plan-4 H27 0.020
31U plan-4 C21 0.020
31U plan-4 H29 0.020
31U plan-4 H30 0.020
31U plan-5 C21 0.020
31U plan-5 C28 0.020
31U plan-5 N46 0.020
31U plan-5 N47 0.020
31U plan-5 HN46 0.020
31U plan-5 HN4A 0.020
31U plan-5 HN47 0.020
31U plan-6 N47 0.020
31U plan-6 C21 0.020
31U plan-6 HN47 0.020
31U plan-6 HN4A 0.020
31U plan-7 C14 0.020
31U plan-7 N1 0.020
31U plan-7 C4 0.020
31U plan-7 O32 0.020
31U plan-8 N5 0.020
31U plan-8 C4 0.020
31U plan-8 HN5 0.020
31U plan-8 HN5A 0.020
# ------------------------------------------------------
|
