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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
DIL DIL 'D-ISOLEUCINE ' peptide 21 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DIL
#
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
DIL N N NH2 0.000 0.000 0.000 0.000
DIL HN1 H H 0.000 0.480 -0.569 -0.688
DIL HN2 H H 0.000 0.506 0.328 0.814
DIL CA C CH1 0.000 -1.416 0.346 -0.182
DIL HA H H 0.000 -1.535 1.438 -0.139
DIL CB C CH1 0.000 -2.245 -0.300 0.929
DIL HB H H 0.000 -2.126 -1.392 0.887
DIL CG2 C CH3 0.000 -3.720 0.061 0.739
DIL HG23 H H 0.000 -4.053 -0.294 -0.202
DIL HG22 H H 0.000 -4.296 -0.386 1.507
DIL HG21 H H 0.000 -3.836 1.113 0.779
DIL CG1 C CH2 0.000 -1.766 0.213 2.287
DIL HG12 H H 0.000 -1.883 1.298 2.328
DIL HG13 H H 0.000 -0.713 -0.043 2.421
DIL CD1 C CH3 0.000 -2.595 -0.433 3.399
DIL HD13 H H 0.000 -3.618 -0.185 3.271
DIL HD12 H H 0.000 -2.482 -1.487 3.361
DIL HD11 H H 0.000 -2.264 -0.079 4.342
DIL C C C 0.000 -1.888 -0.159 -1.520
DIL O O OC -0.500 -1.374 -1.184 -2.019
DIL OXT O OC -0.500 -2.796 0.446 -2.133
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
DIL N n/a CA START
DIL HN1 N . .
DIL HN2 N . .
DIL CA N C .
DIL HA CA . .
DIL CB CA CG1 .
DIL HB CB . .
DIL CG2 CB HG21 .
DIL HG23 CG2 . .
DIL HG22 CG2 . .
DIL HG21 CG2 . .
DIL CG1 CB CD1 .
DIL HG12 CG1 . .
DIL HG13 CG1 . .
DIL CD1 CG1 HD11 .
DIL HD13 CD1 . .
DIL HD12 CD1 . .
DIL HD11 CD1 . .
DIL C CA . END
DIL O C . .
DIL OXT C . .
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
DIL CA N single 1.450 0.020
DIL C CA single 1.500 0.020
DIL CB CA single 1.524 0.020
DIL HA CA single 1.099 0.020
DIL O C deloc 1.250 0.020
DIL OXT C deloc 1.250 0.020
DIL CG1 CB single 1.524 0.020
DIL CG2 CB single 1.524 0.020
DIL HB CB single 1.099 0.020
DIL CD1 CG1 single 1.513 0.020
DIL HG12 CG1 single 1.092 0.020
DIL HG13 CG1 single 1.092 0.020
DIL HG21 CG2 single 1.059 0.020
DIL HG22 CG2 single 1.059 0.020
DIL HG23 CG2 single 1.059 0.020
DIL HD11 CD1 single 1.059 0.020
DIL HD12 CD1 single 1.059 0.020
DIL HD13 CD1 single 1.059 0.020
DIL HN1 N single 1.010 0.020
DIL HN2 N 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
DIL HN1 N HN2 120.000 3.000
DIL HN1 N CA 120.000 3.000
DIL HN2 N CA 120.000 3.000
DIL N CA HA 109.470 3.000
DIL N CA CB 109.470 3.000
DIL N CA C 109.470 3.000
DIL HA CA CB 108.340 3.000
DIL HA CA C 108.810 3.000
DIL CB CA C 109.470 3.000
DIL CA CB HB 108.340 3.000
DIL CA CB CG2 111.000 3.000
DIL CA CB CG1 111.000 3.000
DIL HB CB CG2 108.340 3.000
DIL HB CB CG1 108.340 3.000
DIL CG2 CB CG1 111.000 3.000
DIL CB CG2 HG23 109.470 3.000
DIL CB CG2 HG22 109.470 3.000
DIL CB CG2 HG21 109.470 3.000
DIL HG23 CG2 HG22 109.470 3.000
DIL HG23 CG2 HG21 109.470 3.000
DIL HG22 CG2 HG21 109.470 3.000
DIL CB CG1 HG12 109.470 3.000
DIL CB CG1 HG13 109.470 3.000
DIL CB CG1 CD1 111.000 3.000
DIL HG12 CG1 HG13 107.900 3.000
DIL HG12 CG1 CD1 109.470 3.000
DIL HG13 CG1 CD1 109.470 3.000
DIL CG1 CD1 HD13 109.470 3.000
DIL CG1 CD1 HD12 109.470 3.000
DIL CG1 CD1 HD11 109.470 3.000
DIL HD13 CD1 HD12 109.470 3.000
DIL HD13 CD1 HD11 109.470 3.000
DIL HD12 CD1 HD11 109.470 3.000
DIL CA C O 118.500 3.000
DIL CA C OXT 118.500 3.000
DIL 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
DIL var_1 HN2 N CA C 175.000 20.000 1
DIL var_2 N CA CB CG1 60.019 20.000 3
DIL var_3 CA CB CG2 HG21 -60.030 20.000 3
DIL var_4 CA CB CG1 CD1 179.999 20.000 3
DIL var_5 CB CG1 CD1 HD11 179.995 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
DIL chir_01 CA N C CB negativ
DIL chir_02 CB CA CG1 CG2 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
DIL plan-1 N 0.020
DIL plan-1 CA 0.020
DIL plan-1 HN1 0.020
DIL plan-1 HN2 0.020
DIL plan-2 C 0.020
DIL plan-2 CA 0.020
DIL plan-2 O 0.020
DIL plan-2 OXT 0.020
# ------------------------------------------------------
|
