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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
MCL MCL 'NZ-(1-CARBOXYETHYL)-LYSINE ' peptide 31 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MCL
#
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
MCL N N NH2 0.000 0.000 0.000 0.000
MCL HN1 H H 0.000 0.966 0.066 -0.280
MCL HN2 H H 0.000 -0.352 -0.848 0.417
MCL CA C CH1 0.000 -0.882 1.122 -0.197
MCL HA H H 0.000 -1.636 0.862 -0.953
MCL CB C CH2 0.000 -1.588 1.544 1.094
MCL HB2 H H 0.000 -2.164 2.442 0.859
MCL HB3 H H 0.000 -0.805 1.793 1.814
MCL CG C CH2 0.000 -2.517 0.480 1.692
MCL HG2 H H 0.000 -1.905 -0.392 1.932
MCL HG3 H H 0.000 -3.246 0.212 0.925
MCL CD C CH2 0.000 -3.248 0.956 2.952
MCL HD2 H H 0.000 -3.867 1.811 2.673
MCL HD3 H H 0.000 -2.493 1.276 3.673
MCL CE C CH2 0.000 -4.127 -0.129 3.578
MCL HE2 H H 0.000 -3.494 -0.989 3.808
MCL HE3 H H 0.000 -4.882 -0.421 2.845
MCL NZ N NH1 0.000 -4.782 0.335 4.794
MCL HNZ H H 0.000 -4.669 1.258 5.189
MCL CX1 C CH1 0.000 -5.620 -0.711 5.365
MCL HX1 H H 0.000 -5.002 -1.590 5.594
MCL C1 C CH3 0.000 -6.261 -0.196 6.643
MCL H13 H H 0.000 -5.505 0.107 7.319
MCL H12 H H 0.000 -6.885 0.629 6.416
MCL H11 H H 0.000 -6.839 -0.967 7.082
MCL CX2 C C 0.000 -6.652 -1.078 4.330
MCL O1 O OC -0.500 -6.499 -2.263 3.959
MCL O2 O OC -0.500 -7.539 -0.324 3.871
MCL C C C 0.000 -0.023 2.257 -0.719
MCL O O OC -0.500 1.157 2.488 -0.373
MCL OXT O OC -0.500 -0.650 2.987 -1.518
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
MCL N n/a CA START
MCL HN1 N . .
MCL HN2 N . .
MCL CA N C .
MCL HA CA . .
MCL CB CA CG .
MCL HB2 CB . .
MCL HB3 CB . .
MCL CG CB CD .
MCL HG2 CG . .
MCL HG3 CG . .
MCL CD CG CE .
MCL HD2 CD . .
MCL HD3 CD . .
MCL CE CD NZ .
MCL HE2 CE . .
MCL HE3 CE . .
MCL NZ CE CX1 .
MCL HNZ NZ . .
MCL CX1 NZ CX2 .
MCL HX1 CX1 . .
MCL C1 CX1 H11 .
MCL H13 C1 . .
MCL H12 C1 . .
MCL H11 C1 . .
MCL CX2 CX1 O2 .
MCL O1 CX2 . .
MCL O2 CX2 . .
MCL C CA . END
MCL O C . .
MCL 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
MCL CA N single 1.450 0.020
MCL CB CA single 1.524 0.020
MCL C CA single 1.500 0.020
MCL HA CA single 1.099 0.020
MCL CG CB single 1.524 0.020
MCL HB2 CB single 1.092 0.020
MCL HB3 CB single 1.092 0.020
MCL CD CG single 1.524 0.020
MCL HG2 CG single 1.092 0.020
MCL HG3 CG single 1.092 0.020
MCL CE CD single 1.524 0.020
MCL HD2 CD single 1.092 0.020
MCL HD3 CD single 1.092 0.020
MCL NZ CE single 1.450 0.020
MCL HE2 CE single 1.092 0.020
MCL HE3 CE single 1.092 0.020
MCL CX1 NZ single 1.450 0.020
MCL C1 CX1 single 1.524 0.020
MCL CX2 CX1 single 1.500 0.020
MCL HX1 CX1 single 1.099 0.020
MCL H11 C1 single 1.059 0.020
MCL H12 C1 single 1.059 0.020
MCL H13 C1 single 1.059 0.020
MCL O1 CX2 deloc 1.250 0.020
MCL O2 CX2 deloc 1.250 0.020
MCL O C deloc 1.250 0.020
MCL OXT C deloc 1.250 0.020
MCL HN1 N single 1.010 0.020
MCL HN2 N single 1.010 0.020
MCL HNZ NZ 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
MCL HN1 N HN2 120.000 3.000
MCL HN1 N CA 120.000 3.000
MCL HN2 N CA 120.000 3.000
MCL N CA HA 109.470 3.000
MCL N CA CB 109.470 3.000
MCL N CA C 109.470 3.000
MCL HA CA CB 108.340 3.000
MCL HA CA C 108.810 3.000
MCL CB CA C 109.470 3.000
MCL CA CB HB2 109.470 3.000
MCL CA CB HB3 109.470 3.000
MCL CA CB CG 111.000 3.000
MCL HB2 CB HB3 107.900 3.000
MCL HB2 CB CG 109.470 3.000
MCL HB3 CB CG 109.470 3.000
MCL CB CG HG2 109.470 3.000
MCL CB CG HG3 109.470 3.000
MCL CB CG CD 111.000 3.000
MCL HG2 CG HG3 107.900 3.000
MCL HG2 CG CD 109.470 3.000
MCL HG3 CG CD 109.470 3.000
MCL CG CD HD2 109.470 3.000
MCL CG CD HD3 109.470 3.000
MCL CG CD CE 111.000 3.000
MCL HD2 CD HD3 107.900 3.000
MCL HD2 CD CE 109.470 3.000
MCL HD3 CD CE 109.470 3.000
MCL CD CE HE2 109.470 3.000
MCL CD CE HE3 109.470 3.000
MCL CD CE NZ 112.000 3.000
MCL HE2 CE HE3 107.900 3.000
MCL HE2 CE NZ 109.470 3.000
MCL HE3 CE NZ 109.470 3.000
MCL CE NZ HNZ 118.500 3.000
MCL CE NZ CX1 120.000 3.000
MCL HNZ NZ CX1 118.500 3.000
MCL NZ CX1 HX1 108.550 3.000
MCL NZ CX1 C1 110.000 3.000
MCL NZ CX1 CX2 111.600 3.000
MCL HX1 CX1 C1 108.340 3.000
MCL HX1 CX1 CX2 108.810 3.000
MCL C1 CX1 CX2 109.470 3.000
MCL CX1 C1 H13 109.470 3.000
MCL CX1 C1 H12 109.470 3.000
MCL CX1 C1 H11 109.470 3.000
MCL H13 C1 H12 109.470 3.000
MCL H13 C1 H11 109.470 3.000
MCL H12 C1 H11 109.470 3.000
MCL CX1 CX2 O1 118.500 3.000
MCL CX1 CX2 O2 118.500 3.000
MCL O1 CX2 O2 123.000 3.000
MCL CA C O 118.500 3.000
MCL CA C OXT 118.500 3.000
MCL 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
MCL var_1 HN2 N CA C 175.000 20.000 1
MCL var_2 N CA CB CG -62.958 20.000 3
MCL var_3 CA CB CG CD -177.726 20.000 3
MCL var_4 CB CG CD CE -177.548 20.000 3
MCL var_5 CG CD CE NZ 178.358 20.000 3
MCL var_6 CD CE NZ CX1 179.554 20.000 3
MCL var_7 CE NZ CX1 CX2 -59.642 20.000 3
MCL var_8 NZ CX1 C1 H11 -177.687 20.000 3
MCL var_9 NZ CX1 CX2 O2 -63.295 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
MCL chir_01 CA N CB C negativ
MCL chir_02 CX1 NZ C1 CX2 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
MCL plan-1 N 0.020
MCL plan-1 CA 0.020
MCL plan-1 HN1 0.020
MCL plan-1 HN2 0.020
MCL plan-2 NZ 0.020
MCL plan-2 CE 0.020
MCL plan-2 CX1 0.020
MCL plan-2 HNZ 0.020
MCL plan-3 CX2 0.020
MCL plan-3 CX1 0.020
MCL plan-3 O1 0.020
MCL plan-3 O2 0.020
MCL plan-4 C 0.020
MCL plan-4 CA 0.020
MCL plan-4 O 0.020
MCL plan-4 OXT 0.020
# ------------------------------------------------------
|
