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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
9NE 9NE 'DANSYL-L-GLUTAMATE ' non-polymer 44 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_9NE
#
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
9NE O3 O OS 0.000 0.000 0.000 0.000
9NE S1 S ST 0.000 -1.051 0.933 0.205
9NE O2 O OS 0.000 -0.897 2.120 0.973
9NE N N NH1 0.000 -2.299 0.090 0.894
9NE H H H 0.000 -2.789 0.473 1.689
9NE CA C CH1 0.000 -2.691 -1.212 0.348
9NE HA H H 0.000 -1.972 -1.517 -0.425
9NE CB C CH2 0.000 -2.705 -2.251 1.470
9NE HB1C H H 0.000 -3.084 -3.199 1.083
9NE HB2C H H 0.000 -3.353 -1.905 2.279
9NE CG C CH2 0.000 -1.284 -2.448 2.002
9NE HG1C H H 0.000 -0.906 -1.499 2.388
9NE HG2C H H 0.000 -0.638 -2.793 1.192
9NE CD C C 0.000 -1.298 -3.472 3.107
9NE OE2 O OC -0.500 -0.233 -3.784 3.685
9NE OE1 O OC -0.500 -2.375 -4.010 3.447
9NE C C C 0.000 -4.067 -1.108 -0.258
9NE OXT O OC -0.500 -4.596 -2.113 -0.783
9NE O O OC -0.500 -4.679 -0.018 -0.236
9NE C1 C CR6 0.000 -1.584 1.442 -1.394
9NE C6 C CR66 0.000 -2.679 2.313 -1.530
9NE C7 C CR16 0.000 -3.369 2.797 -0.404
9NE H7 H H 0.000 -3.059 2.499 0.590
9NE C8 C CR16 0.000 -4.426 3.640 -0.565
9NE H8 H H 0.000 -4.951 4.007 0.308
9NE C9 C CR16 0.000 -4.843 4.036 -1.832
9NE H9 H H 0.000 -5.693 4.700 -1.932
9NE C10 C CR6 0.000 -4.187 3.594 -2.961
9NE N1 N NT 0.000 -4.611 3.998 -4.225
9NE C12 C CH3 0.000 -4.439 5.446 -4.399
9NE H123 H H 0.000 -4.769 5.727 -5.366
9NE H122 H H 0.000 -5.009 5.959 -3.669
9NE H121 H H 0.000 -3.416 5.696 -4.289
9NE C11 C CH3 0.000 -6.005 3.601 -4.464
9NE H113 H H 0.000 -6.303 3.919 -5.429
9NE H112 H H 0.000 -6.089 2.547 -4.399
9NE H111 H H 0.000 -6.630 4.050 -3.736
9NE C5 C CR66 0.000 -3.090 2.714 -2.826
9NE C4 C CR16 0.000 -2.405 2.228 -3.948
9NE H4 H H 0.000 -2.712 2.523 -4.943
9NE C3 C CR16 0.000 -1.351 1.381 -3.779
9NE H3 H H 0.000 -0.823 1.007 -4.648
9NE C2 C CR16 0.000 -0.943 0.989 -2.506
9NE H2 H H 0.000 -0.103 0.314 -2.400
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
9NE O3 n/a S1 START
9NE S1 O3 C1 .
9NE O2 S1 . .
9NE N S1 CA .
9NE H N . .
9NE CA N C .
9NE HA CA . .
9NE CB CA CG .
9NE HB1C CB . .
9NE HB2C CB . .
9NE CG CB CD .
9NE HG1C CG . .
9NE HG2C CG . .
9NE CD CG OE1 .
9NE OE2 CD . .
9NE OE1 CD . .
9NE C CA O .
9NE OXT C . .
9NE O C . .
9NE C1 S1 C6 .
9NE C6 C1 C7 .
9NE C7 C6 C8 .
9NE H7 C7 . .
9NE C8 C7 C9 .
9NE H8 C8 . .
9NE C9 C8 C10 .
9NE H9 C9 . .
9NE C10 C9 C5 .
9NE N1 C10 C11 .
9NE C12 N1 H121 .
9NE H123 C12 . .
9NE H122 C12 . .
9NE H121 C12 . .
9NE C11 N1 H111 .
9NE H113 C11 . .
9NE H112 C11 . .
9NE H111 C11 . .
9NE C5 C10 C4 .
9NE C4 C5 C3 .
9NE H4 C4 . .
9NE C3 C4 C2 .
9NE H3 C3 . .
9NE C2 C3 H2 .
9NE H2 C2 . END
9NE C1 C2 . ADD
9NE C5 C6 . 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
9NE O2 S1 double 1.436 0.020
9NE S1 O3 double 1.436 0.020
9NE C1 S1 single 1.595 0.020
9NE N S1 single 1.600 0.020
9NE OXT C deloc 1.250 0.020
9NE N1 C10 single 1.405 0.020
9NE C11 N1 single 1.469 0.020
9NE C12 N1 single 1.469 0.020
9NE C1 C2 single 1.390 0.020
9NE C6 C1 double 1.490 0.020
9NE C2 C3 double 1.390 0.020
9NE C3 C4 single 1.390 0.020
9NE C4 C5 double 1.390 0.020
9NE C5 C6 single 1.490 0.020
9NE C5 C10 single 1.490 0.020
9NE C7 C6 single 1.390 0.020
9NE C8 C7 double 1.390 0.020
9NE C9 C8 single 1.390 0.020
9NE C10 C9 double 1.390 0.020
9NE CA N single 1.450 0.020
9NE C CA single 1.500 0.020
9NE CB CA single 1.524 0.020
9NE O C deloc 1.250 0.020
9NE CG CB single 1.524 0.020
9NE CD CG single 1.510 0.020
9NE OE1 CD deloc 1.250 0.020
9NE OE2 CD deloc 1.250 0.020
9NE H N single 1.010 0.020
9NE H111 C11 single 1.059 0.020
9NE H112 C11 single 1.059 0.020
9NE H113 C11 single 1.059 0.020
9NE H121 C12 single 1.059 0.020
9NE H122 C12 single 1.059 0.020
9NE H123 C12 single 1.059 0.020
9NE H2 C2 single 1.083 0.020
9NE H3 C3 single 1.083 0.020
9NE H4 C4 single 1.083 0.020
9NE H7 C7 single 1.083 0.020
9NE H8 C8 single 1.083 0.020
9NE H9 C9 single 1.083 0.020
9NE HA CA single 1.099 0.020
9NE HB1C CB single 1.092 0.020
9NE HB2C CB single 1.092 0.020
9NE HG1C CG single 1.092 0.020
9NE HG2C CG 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
9NE O3 S1 O2 109.500 3.000
9NE O3 S1 N 109.500 3.000
9NE O3 S1 C1 109.500 3.000
9NE O2 S1 N 109.500 3.000
9NE O2 S1 C1 109.500 3.000
9NE N S1 C1 109.500 3.000
9NE S1 N H 120.000 3.000
9NE S1 N CA 120.000 3.000
9NE H N CA 118.500 3.000
9NE N CA HA 108.550 3.000
9NE N CA CB 110.000 3.000
9NE N CA C 111.600 3.000
9NE HA CA CB 108.340 3.000
9NE HA CA C 108.810 3.000
9NE CB CA C 109.470 3.000
9NE CA CB HB1C 109.470 3.000
9NE CA CB HB2C 109.470 3.000
9NE CA CB CG 111.000 3.000
9NE HB1C CB HB2C 107.900 3.000
9NE HB1C CB CG 109.470 3.000
9NE HB2C CB CG 109.470 3.000
9NE CB CG HG1C 109.470 3.000
9NE CB CG HG2C 109.470 3.000
9NE CB CG CD 109.470 3.000
9NE HG1C CG HG2C 107.900 3.000
9NE HG1C CG CD 109.470 3.000
9NE HG2C CG CD 109.470 3.000
9NE CG CD OE2 118.500 3.000
9NE CG CD OE1 118.500 3.000
9NE OE2 CD OE1 123.000 3.000
9NE CA C OXT 118.500 3.000
9NE CA C O 118.500 3.000
9NE OXT C O 123.000 3.000
9NE S1 C1 C6 120.000 3.000
9NE S1 C1 C2 120.000 3.000
9NE C6 C1 C2 120.000 3.000
9NE C1 C6 C7 120.000 3.000
9NE C1 C6 C5 120.000 3.000
9NE C7 C6 C5 120.000 3.000
9NE C6 C7 H7 120.000 3.000
9NE C6 C7 C8 120.000 3.000
9NE H7 C7 C8 120.000 3.000
9NE C7 C8 H8 120.000 3.000
9NE C7 C8 C9 120.000 3.000
9NE H8 C8 C9 120.000 3.000
9NE C8 C9 H9 120.000 3.000
9NE C8 C9 C10 120.000 3.000
9NE H9 C9 C10 120.000 3.000
9NE C9 C10 N1 120.000 3.000
9NE C9 C10 C5 120.000 3.000
9NE N1 C10 C5 120.000 3.000
9NE C10 N1 C12 109.500 3.000
9NE C10 N1 C11 109.500 3.000
9NE C12 N1 C11 109.470 3.000
9NE N1 C12 H123 109.470 3.000
9NE N1 C12 H122 109.470 3.000
9NE N1 C12 H121 109.470 3.000
9NE H123 C12 H122 109.470 3.000
9NE H123 C12 H121 109.470 3.000
9NE H122 C12 H121 109.470 3.000
9NE N1 C11 H113 109.470 3.000
9NE N1 C11 H112 109.470 3.000
9NE N1 C11 H111 109.470 3.000
9NE H113 C11 H112 109.470 3.000
9NE H113 C11 H111 109.470 3.000
9NE H112 C11 H111 109.470 3.000
9NE C10 C5 C4 120.000 3.000
9NE C10 C5 C6 120.000 3.000
9NE C4 C5 C6 120.000 3.000
9NE C5 C4 H4 120.000 3.000
9NE C5 C4 C3 120.000 3.000
9NE H4 C4 C3 120.000 3.000
9NE C4 C3 H3 120.000 3.000
9NE C4 C3 C2 120.000 3.000
9NE H3 C3 C2 120.000 3.000
9NE C3 C2 H2 120.000 3.000
9NE C3 C2 C1 120.000 3.000
9NE H2 C2 C1 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
9NE var_1 O3 S1 N CA -45.639 20.000 1
9NE var_2 S1 N CA C -112.997 20.000 3
9NE var_3 N CA CB CG -65.040 20.000 3
9NE var_4 CA CB CG CD -179.991 20.000 3
9NE var_5 CB CG CD OE1 0.022 20.000 3
9NE var_6 N CA C O 0.004 20.000 3
9NE var_7 O3 S1 C1 C6 176.176 20.000 1
9NE CONST_1 S1 C1 C2 C3 180.000 0.000 0
9NE CONST_2 S1 C1 C6 C7 0.000 0.000 0
9NE CONST_3 C1 C6 C7 C8 180.000 0.000 0
9NE CONST_4 C6 C7 C8 C9 0.000 0.000 0
9NE CONST_5 C7 C8 C9 C10 0.000 0.000 0
9NE CONST_6 C8 C9 C10 C5 0.000 0.000 0
9NE var_8 C9 C10 N1 C11 -59.183 20.000 1
9NE var_9 C10 N1 C12 H121 60.031 20.000 1
9NE var_10 C10 N1 C11 H111 60.001 20.000 1
9NE CONST_7 C9 C10 C5 C4 180.000 0.000 0
9NE CONST_8 C10 C5 C6 C1 180.000 0.000 0
9NE CONST_9 C10 C5 C4 C3 180.000 0.000 0
9NE CONST_10 C5 C4 C3 C2 0.000 0.000 0
9NE CONST_11 C4 C3 C2 C1 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
9NE chir_01 CA N C CB positiv
9NE chir_02 S1 N O2 O3 negativ
9NE chir_03 N1 C10 C11 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
9NE plan-1 N 0.020
9NE plan-1 CA 0.020
9NE plan-1 S1 0.020
9NE plan-1 H 0.020
9NE plan-2 C 0.020
9NE plan-2 CA 0.020
9NE plan-2 O 0.020
9NE plan-2 OXT 0.020
9NE plan-3 CD 0.020
9NE plan-3 CG 0.020
9NE plan-3 OE1 0.020
9NE plan-3 OE2 0.020
9NE plan-4 C1 0.020
9NE plan-4 S1 0.020
9NE plan-4 C2 0.020
9NE plan-4 C6 0.020
9NE plan-4 C3 0.020
9NE plan-4 C4 0.020
9NE plan-4 H2 0.020
9NE plan-4 H3 0.020
9NE plan-4 C5 0.020
9NE plan-4 H4 0.020
9NE plan-4 C10 0.020
9NE plan-4 C7 0.020
9NE plan-4 C8 0.020
9NE plan-4 C9 0.020
9NE plan-4 H7 0.020
9NE plan-4 H8 0.020
9NE plan-4 H9 0.020
9NE plan-4 N1 0.020
# ------------------------------------------------------
|
