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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
M80 M80 '3-[4-({N-[(BENZYLOXY)CARBONYL]-L-PHE' non-polymer 58 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_M80
#
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
M80 OXT O OC -0.500 0.000 0.000 0.000
M80 C1B C C 0.000 -0.939 -0.158 0.811
M80 O1B O OC -0.500 -0.712 -0.626 1.949
M80 C2B C CH2 0.000 -2.344 0.218 0.418
M80 H2B1 H H 0.000 -2.648 -0.368 -0.452
M80 H2B2 H H 0.000 -2.380 1.281 0.170
M80 C3B C CH2 0.000 -3.294 -0.067 1.584
M80 H3B1 H H 0.000 -2.987 0.518 2.454
M80 H3B2 H H 0.000 -3.256 -1.130 1.831
M80 CB1 C CR6 0.000 -4.699 0.310 1.192
M80 CB2 C CR16 0.000 -5.163 1.590 1.437
M80 HB2 H H 0.000 -4.517 2.319 1.910
M80 CB3 C CR16 0.000 -6.451 1.939 1.078
M80 HB3 H H 0.000 -6.815 2.941 1.269
M80 CB4 C CR6 0.000 -7.279 1.003 0.472
M80 CB5 C CR16 0.000 -6.811 -0.282 0.233
M80 HB5 H H 0.000 -7.455 -1.015 -0.236
M80 CB6 C CR16 0.000 -5.523 -0.625 0.594
M80 HB6 H H 0.000 -5.158 -1.627 0.408
M80 NB4 N NH1 0.000 -8.584 1.353 0.108
M80 HB4 H H 0.000 -8.787 2.293 -0.200
M80 C4B C C 0.000 -9.569 0.437 0.167
M80 O4B O O 0.000 -9.347 -0.664 0.627
M80 CW C CH1 0.000 -10.948 0.778 -0.337
M80 HW H H 0.000 -10.894 1.040 -1.402
M80 CW1 C CH2 0.000 -11.500 1.966 0.453
M80 HW11 H H 0.000 -10.796 2.798 0.397
M80 HW12 H H 0.000 -11.636 1.676 1.497
M80 CW2 C CR6 0.000 -12.825 2.386 -0.130
M80 CW7 C CR16 0.000 -12.868 3.336 -1.133
M80 HW7 H H 0.000 -11.950 3.782 -1.496
M80 CW6 C CR16 0.000 -14.082 3.717 -1.671
M80 HW6 H H 0.000 -14.115 4.456 -2.462
M80 CW5 C CR16 0.000 -15.255 3.156 -1.201
M80 HW5 H H 0.000 -16.206 3.458 -1.621
M80 CW4 C CR16 0.000 -15.212 2.209 -0.194
M80 HW4 H H 0.000 -16.130 1.768 0.174
M80 CW3 C CR16 0.000 -13.996 1.825 0.341
M80 HW3 H H 0.000 -13.962 1.084 1.131
M80 NW N NH1 0.000 -11.832 -0.378 -0.162
M80 HA H H 0.000 -11.629 -1.065 0.550
M80 CY C C 0.000 -12.915 -0.522 -0.951
M80 OY1 O O 0.000 -13.159 0.306 -1.806
M80 OY2 O O2 0.000 -13.728 -1.584 -0.791
M80 CZ C CH2 0.000 -14.876 -1.675 -1.675
M80 HZ1C H H 0.000 -14.534 -1.720 -2.711
M80 HZ2C H H 0.000 -15.510 -0.797 -1.540
M80 CZ1 C CR6 0.000 -15.662 -2.918 -1.350
M80 CZ6 C CR16 0.000 -15.371 -4.108 -1.991
M80 HZ6 H H 0.000 -14.580 -4.146 -2.730
M80 CZ5 C CR16 0.000 -16.090 -5.250 -1.691
M80 HZ5 H H 0.000 -15.857 -6.183 -2.189
M80 CZ4 C CR16 0.000 -17.106 -5.200 -0.754
M80 HZ4 H H 0.000 -17.671 -6.094 -0.521
M80 CZ3 C CR16 0.000 -17.400 -4.010 -0.116
M80 HZ3 H H 0.000 -18.196 -3.971 0.618
M80 CZ2 C CR16 0.000 -16.678 -2.869 -0.414
M80 HZ2 H H 0.000 -16.908 -1.936 0.086
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
M80 OXT n/a C1B START
M80 C1B OXT C2B .
M80 O1B C1B . .
M80 C2B C1B C3B .
M80 H2B1 C2B . .
M80 H2B2 C2B . .
M80 C3B C2B CB1 .
M80 H3B1 C3B . .
M80 H3B2 C3B . .
M80 CB1 C3B CB2 .
M80 CB2 CB1 CB3 .
M80 HB2 CB2 . .
M80 CB3 CB2 CB4 .
M80 HB3 CB3 . .
M80 CB4 CB3 NB4 .
M80 CB5 CB4 CB6 .
M80 HB5 CB5 . .
M80 CB6 CB5 HB6 .
M80 HB6 CB6 . .
M80 NB4 CB4 C4B .
M80 HB4 NB4 . .
M80 C4B NB4 CW .
M80 O4B C4B . .
M80 CW C4B NW .
M80 HW CW . .
M80 CW1 CW CW2 .
M80 HW11 CW1 . .
M80 HW12 CW1 . .
M80 CW2 CW1 CW7 .
M80 CW7 CW2 CW6 .
M80 HW7 CW7 . .
M80 CW6 CW7 CW5 .
M80 HW6 CW6 . .
M80 CW5 CW6 CW4 .
M80 HW5 CW5 . .
M80 CW4 CW5 CW3 .
M80 HW4 CW4 . .
M80 CW3 CW4 HW3 .
M80 HW3 CW3 . .
M80 NW CW CY .
M80 HA NW . .
M80 CY NW OY2 .
M80 OY1 CY . .
M80 OY2 CY CZ .
M80 CZ OY2 CZ1 .
M80 HZ1C CZ . .
M80 HZ2C CZ . .
M80 CZ1 CZ CZ6 .
M80 CZ6 CZ1 CZ5 .
M80 HZ6 CZ6 . .
M80 CZ5 CZ6 CZ4 .
M80 HZ5 CZ5 . .
M80 CZ4 CZ5 CZ3 .
M80 HZ4 CZ4 . .
M80 CZ3 CZ4 CZ2 .
M80 HZ3 CZ3 . .
M80 CZ2 CZ3 HZ2 .
M80 HZ2 CZ2 . END
M80 CB1 CB6 . ADD
M80 CW2 CW3 . ADD
M80 CZ1 CZ2 . 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
M80 O1B C1B deloc 1.250 0.020
M80 C2B C1B single 1.510 0.020
M80 C1B OXT deloc 1.250 0.020
M80 C3B C2B single 1.524 0.020
M80 CB1 C3B single 1.511 0.020
M80 CB1 CB6 single 1.390 0.020
M80 CB2 CB1 double 1.390 0.020
M80 CB6 CB5 double 1.390 0.020
M80 CB5 CB4 single 1.390 0.020
M80 CB3 CB2 single 1.390 0.020
M80 CB4 CB3 double 1.390 0.020
M80 NB4 CB4 single 1.350 0.020
M80 C4B NB4 single 1.330 0.020
M80 O4B C4B double 1.220 0.020
M80 CW C4B single 1.500 0.020
M80 CW1 CW single 1.524 0.020
M80 NW CW single 1.450 0.020
M80 CW2 CW1 single 1.511 0.020
M80 CW2 CW3 single 1.390 0.020
M80 CW7 CW2 double 1.390 0.020
M80 CW3 CW4 double 1.390 0.020
M80 CW4 CW5 single 1.390 0.020
M80 CW5 CW6 double 1.390 0.020
M80 CW6 CW7 single 1.390 0.020
M80 CY NW single 1.330 0.020
M80 OY1 CY double 1.220 0.020
M80 OY2 CY single 1.454 0.020
M80 CZ OY2 single 1.426 0.020
M80 CZ1 CZ single 1.511 0.020
M80 CZ1 CZ2 single 1.390 0.020
M80 CZ6 CZ1 double 1.390 0.020
M80 CZ2 CZ3 double 1.390 0.020
M80 CZ3 CZ4 single 1.390 0.020
M80 CZ4 CZ5 double 1.390 0.020
M80 CZ5 CZ6 single 1.390 0.020
M80 H2B1 C2B single 1.092 0.020
M80 H2B2 C2B single 1.092 0.020
M80 H3B1 C3B single 1.092 0.020
M80 H3B2 C3B single 1.092 0.020
M80 HB6 CB6 single 1.083 0.020
M80 HB2 CB2 single 1.083 0.020
M80 HB5 CB5 single 1.083 0.020
M80 HB3 CB3 single 1.083 0.020
M80 HB4 NB4 single 1.010 0.020
M80 HW CW single 1.099 0.020
M80 HW11 CW1 single 1.092 0.020
M80 HW12 CW1 single 1.092 0.020
M80 HA NW single 1.010 0.020
M80 HW3 CW3 single 1.083 0.020
M80 HW7 CW7 single 1.083 0.020
M80 HW4 CW4 single 1.083 0.020
M80 HW5 CW5 single 1.083 0.020
M80 HW6 CW6 single 1.083 0.020
M80 HZ1C CZ single 1.092 0.020
M80 HZ2C CZ single 1.092 0.020
M80 HZ2 CZ2 single 1.083 0.020
M80 HZ6 CZ6 single 1.083 0.020
M80 HZ3 CZ3 single 1.083 0.020
M80 HZ4 CZ4 single 1.083 0.020
M80 HZ5 CZ5 single 1.083 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
M80 OXT C1B O1B 123.000 3.000
M80 OXT C1B C2B 118.500 3.000
M80 O1B C1B C2B 118.500 3.000
M80 C1B C2B H2B1 109.470 3.000
M80 C1B C2B H2B2 109.470 3.000
M80 C1B C2B C3B 109.470 3.000
M80 H2B1 C2B H2B2 107.900 3.000
M80 H2B1 C2B C3B 109.470 3.000
M80 H2B2 C2B C3B 109.470 3.000
M80 C2B C3B H3B1 109.470 3.000
M80 C2B C3B H3B2 109.470 3.000
M80 C2B C3B CB1 109.470 3.000
M80 H3B1 C3B H3B2 107.900 3.000
M80 H3B1 C3B CB1 109.470 3.000
M80 H3B2 C3B CB1 109.470 3.000
M80 C3B CB1 CB2 120.000 3.000
M80 C3B CB1 CB6 120.000 3.000
M80 CB2 CB1 CB6 120.000 3.000
M80 CB1 CB2 HB2 120.000 3.000
M80 CB1 CB2 CB3 120.000 3.000
M80 HB2 CB2 CB3 120.000 3.000
M80 CB2 CB3 HB3 120.000 3.000
M80 CB2 CB3 CB4 120.000 3.000
M80 HB3 CB3 CB4 120.000 3.000
M80 CB3 CB4 CB5 120.000 3.000
M80 CB3 CB4 NB4 120.000 3.000
M80 CB5 CB4 NB4 120.000 3.000
M80 CB4 CB5 HB5 120.000 3.000
M80 CB4 CB5 CB6 120.000 3.000
M80 HB5 CB5 CB6 120.000 3.000
M80 CB5 CB6 HB6 120.000 3.000
M80 CB5 CB6 CB1 120.000 3.000
M80 HB6 CB6 CB1 120.000 3.000
M80 CB4 NB4 HB4 120.000 3.000
M80 CB4 NB4 C4B 120.000 3.000
M80 HB4 NB4 C4B 120.000 3.000
M80 NB4 C4B O4B 123.000 3.000
M80 NB4 C4B CW 116.500 3.000
M80 O4B C4B CW 120.500 3.000
M80 C4B CW HW 108.810 3.000
M80 C4B CW CW1 109.470 3.000
M80 C4B CW NW 111.600 3.000
M80 HW CW CW1 108.340 3.000
M80 HW CW NW 108.550 3.000
M80 CW1 CW NW 110.000 3.000
M80 CW CW1 HW11 109.470 3.000
M80 CW CW1 HW12 109.470 3.000
M80 CW CW1 CW2 109.470 3.000
M80 HW11 CW1 HW12 107.900 3.000
M80 HW11 CW1 CW2 109.470 3.000
M80 HW12 CW1 CW2 109.470 3.000
M80 CW1 CW2 CW7 120.000 3.000
M80 CW1 CW2 CW3 120.000 3.000
M80 CW7 CW2 CW3 120.000 3.000
M80 CW2 CW7 HW7 120.000 3.000
M80 CW2 CW7 CW6 120.000 3.000
M80 HW7 CW7 CW6 120.000 3.000
M80 CW7 CW6 HW6 120.000 3.000
M80 CW7 CW6 CW5 120.000 3.000
M80 HW6 CW6 CW5 120.000 3.000
M80 CW6 CW5 HW5 120.000 3.000
M80 CW6 CW5 CW4 120.000 3.000
M80 HW5 CW5 CW4 120.000 3.000
M80 CW5 CW4 HW4 120.000 3.000
M80 CW5 CW4 CW3 120.000 3.000
M80 HW4 CW4 CW3 120.000 3.000
M80 CW4 CW3 HW3 120.000 3.000
M80 CW4 CW3 CW2 120.000 3.000
M80 HW3 CW3 CW2 120.000 3.000
M80 CW NW HA 118.500 3.000
M80 CW NW CY 121.500 3.000
M80 HA NW CY 120.000 3.000
M80 NW CY OY1 123.000 3.000
M80 NW CY OY2 118.000 3.000
M80 OY1 CY OY2 119.000 3.000
M80 CY OY2 CZ 120.000 3.000
M80 OY2 CZ HZ1C 109.470 3.000
M80 OY2 CZ HZ2C 109.470 3.000
M80 OY2 CZ CZ1 109.470 3.000
M80 HZ1C CZ HZ2C 107.900 3.000
M80 HZ1C CZ CZ1 109.470 3.000
M80 HZ2C CZ CZ1 109.470 3.000
M80 CZ CZ1 CZ6 120.000 3.000
M80 CZ CZ1 CZ2 120.000 3.000
M80 CZ6 CZ1 CZ2 120.000 3.000
M80 CZ1 CZ6 HZ6 120.000 3.000
M80 CZ1 CZ6 CZ5 120.000 3.000
M80 HZ6 CZ6 CZ5 120.000 3.000
M80 CZ6 CZ5 HZ5 120.000 3.000
M80 CZ6 CZ5 CZ4 120.000 3.000
M80 HZ5 CZ5 CZ4 120.000 3.000
M80 CZ5 CZ4 HZ4 120.000 3.000
M80 CZ5 CZ4 CZ3 120.000 3.000
M80 HZ4 CZ4 CZ3 120.000 3.000
M80 CZ4 CZ3 HZ3 120.000 3.000
M80 CZ4 CZ3 CZ2 120.000 3.000
M80 HZ3 CZ3 CZ2 120.000 3.000
M80 CZ3 CZ2 HZ2 120.000 3.000
M80 CZ3 CZ2 CZ1 120.000 3.000
M80 HZ2 CZ2 CZ1 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
M80 var_1 OXT C1B C2B C3B -179.768 20.000 3
M80 var_2 C1B C2B C3B CB1 179.952 20.000 3
M80 var_3 C2B C3B CB1 CB2 -90.268 20.000 2
M80 CONST_1 C3B CB1 CB6 CB5 180.000 0.000 0
M80 CONST_2 C3B CB1 CB2 CB3 180.000 0.000 0
M80 CONST_3 CB1 CB2 CB3 CB4 0.000 0.000 0
M80 CONST_4 CB2 CB3 CB4 NB4 180.000 0.000 0
M80 CONST_5 CB3 CB4 CB5 CB6 0.000 0.000 0
M80 CONST_6 CB4 CB5 CB6 CB1 0.000 0.000 0
M80 var_4 CB3 CB4 NB4 C4B -146.467 20.000 1
M80 CONST_7 CB4 NB4 C4B CW 180.000 0.000 0
M80 var_5 NB4 C4B CW NW -179.976 20.000 3
M80 var_6 C4B CW CW1 CW2 175.002 20.000 3
M80 var_7 CW CW1 CW2 CW7 -90.255 20.000 2
M80 CONST_8 CW1 CW2 CW3 CW4 180.000 0.000 0
M80 CONST_9 CW1 CW2 CW7 CW6 180.000 0.000 0
M80 CONST_10 CW2 CW7 CW6 CW5 0.000 0.000 0
M80 CONST_11 CW7 CW6 CW5 CW4 0.000 0.000 0
M80 CONST_12 CW6 CW5 CW4 CW3 0.000 0.000 0
M80 CONST_13 CW5 CW4 CW3 CW2 0.000 0.000 0
M80 var_8 C4B CW NW CY -154.975 20.000 3
M80 CONST_14 CW NW CY OY2 180.000 0.000 0
M80 var_9 NW CY OY2 CZ 179.978 20.000 1
M80 var_10 CY OY2 CZ CZ1 -179.992 20.000 1
M80 var_11 OY2 CZ CZ1 CZ6 -90.247 20.000 2
M80 CONST_15 CZ CZ1 CZ2 CZ3 180.000 0.000 0
M80 CONST_16 CZ CZ1 CZ6 CZ5 180.000 0.000 0
M80 CONST_17 CZ1 CZ6 CZ5 CZ4 0.000 0.000 0
M80 CONST_18 CZ6 CZ5 CZ4 CZ3 0.000 0.000 0
M80 CONST_19 CZ5 CZ4 CZ3 CZ2 0.000 0.000 0
M80 CONST_20 CZ4 CZ3 CZ2 CZ1 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
M80 chir_01 CW C4B CW1 NW 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
M80 plan-1 C1B 0.020
M80 plan-1 O1B 0.020
M80 plan-1 C2B 0.020
M80 plan-1 OXT 0.020
M80 plan-2 CB1 0.020
M80 plan-2 C3B 0.020
M80 plan-2 CB6 0.020
M80 plan-2 CB2 0.020
M80 plan-2 CB5 0.020
M80 plan-2 CB3 0.020
M80 plan-2 CB4 0.020
M80 plan-2 HB6 0.020
M80 plan-2 HB5 0.020
M80 plan-2 HB2 0.020
M80 plan-2 HB3 0.020
M80 plan-2 NB4 0.020
M80 plan-2 HB4 0.020
M80 plan-3 NB4 0.020
M80 plan-3 CB4 0.020
M80 plan-3 C4B 0.020
M80 plan-3 HB4 0.020
M80 plan-4 C4B 0.020
M80 plan-4 NB4 0.020
M80 plan-4 O4B 0.020
M80 plan-4 CW 0.020
M80 plan-4 HB4 0.020
M80 plan-5 CW2 0.020
M80 plan-5 CW1 0.020
M80 plan-5 CW3 0.020
M80 plan-5 CW7 0.020
M80 plan-5 CW4 0.020
M80 plan-5 CW5 0.020
M80 plan-5 CW6 0.020
M80 plan-5 HW3 0.020
M80 plan-5 HW4 0.020
M80 plan-5 HW5 0.020
M80 plan-5 HW6 0.020
M80 plan-5 HW7 0.020
M80 plan-6 NW 0.020
M80 plan-6 CW 0.020
M80 plan-6 CY 0.020
M80 plan-6 HA 0.020
M80 plan-7 CY 0.020
M80 plan-7 NW 0.020
M80 plan-7 OY1 0.020
M80 plan-7 OY2 0.020
M80 plan-7 HA 0.020
M80 plan-8 CZ1 0.020
M80 plan-8 CZ 0.020
M80 plan-8 CZ2 0.020
M80 plan-8 CZ6 0.020
M80 plan-8 CZ3 0.020
M80 plan-8 CZ4 0.020
M80 plan-8 CZ5 0.020
M80 plan-8 HZ2 0.020
M80 plan-8 HZ3 0.020
M80 plan-8 HZ4 0.020
M80 plan-8 HZ5 0.020
M80 plan-8 HZ6 0.020
# ------------------------------------------------------
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