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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
NMM NMM '(2S)-2-amino-5-[(N-methylcarbamimido' peptide 28 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NMM
#
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
NMM N N NH2 0.000 0.000 0.000 0.000
NMM HN1 H H 0.000 0.834 -0.431 -0.383
NMM HN2 H H 0.000 -0.111 1.006 -0.059
NMM CA C CH1 0.000 -1.037 -0.825 0.634
NMM HA H H 0.000 -1.102 -0.575 1.702
NMM CB C CH2 0.000 -2.385 -0.552 -0.036
NMM HB3 H H 0.000 -3.138 -1.229 0.374
NMM HB2 H H 0.000 -2.296 -0.717 -1.112
NMM CG C CH2 0.000 -2.802 0.896 0.226
NMM HG3 H H 0.000 -2.047 1.571 -0.184
NMM HG2 H H 0.000 -2.889 1.060 1.302
NMM CD C CH2 0.000 -4.150 1.169 -0.444
NMM HD3 H H 0.000 -4.903 0.492 -0.034
NMM HD2 H H 0.000 -4.062 1.003 -1.520
NMM NE N NH1 0.000 -4.550 2.556 -0.192
NMM HNE H H 0.000 -3.954 3.162 0.353
NMM CZ C C 0.000 -5.735 3.033 -0.699
NMM NH1 N N 0.000 -6.504 2.251 -1.404
NMM HNH1 H H 0.000 -7.336 2.572 -1.765
NMM NH2 N NH1 0.000 -6.110 4.335 -0.463
NMM HNH2 H H 0.000 -5.514 4.940 0.083
NMM CAA C CH3 0.000 -7.372 4.843 -1.004
NMM HAA3 H H 0.000 -8.180 4.274 -0.619
NMM HAA2 H H 0.000 -7.496 5.859 -0.725
NMM HAA1 H H 0.000 -7.363 4.769 -2.061
NMM C C C 0.000 -0.685 -2.282 0.480
NMM O O OC -0.500 0.121 -2.640 -0.407
NMM OXT O OC -0.500 -1.199 -3.133 1.239
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
NMM N n/a CA START
NMM HN1 N . .
NMM HN2 N . .
NMM CA N C .
NMM HA CA . .
NMM CB CA CG .
NMM HB3 CB . .
NMM HB2 CB . .
NMM CG CB CD .
NMM HG3 CG . .
NMM HG2 CG . .
NMM CD CG NE .
NMM HD3 CD . .
NMM HD2 CD . .
NMM NE CD CZ .
NMM HNE NE . .
NMM CZ NE NH2 .
NMM NH1 CZ HNH1 .
NMM HNH1 NH1 . .
NMM NH2 CZ CAA .
NMM HNH2 NH2 . .
NMM CAA NH2 HAA1 .
NMM HAA3 CAA . .
NMM HAA2 CAA . .
NMM HAA1 CAA . .
NMM C CA . END
NMM O C . .
NMM 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
NMM CAA NH2 single 1.450 0.020
NMM HAA1 CAA single 1.059 0.020
NMM HAA2 CAA single 1.059 0.020
NMM HAA3 CAA single 1.059 0.020
NMM NH2 CZ single 1.330 0.020
NMM NH1 CZ double 1.260 0.020
NMM CZ NE single 1.330 0.020
NMM NE CD single 1.450 0.020
NMM CD CG single 1.524 0.020
NMM HD3 CD single 1.092 0.020
NMM HD2 CD single 1.092 0.020
NMM CG CB single 1.524 0.020
NMM HG3 CG single 1.092 0.020
NMM HG2 CG single 1.092 0.020
NMM CB CA single 1.524 0.020
NMM HB3 CB single 1.092 0.020
NMM HB2 CB single 1.092 0.020
NMM C CA single 1.500 0.020
NMM CA N single 1.450 0.020
NMM HA CA single 1.099 0.020
NMM O C deloc 1.250 0.020
NMM OXT C deloc 1.250 0.020
NMM HNH2 NH2 single 1.010 0.020
NMM HNH1 NH1 single 0.954 0.020
NMM HNE NE single 1.010 0.020
NMM HN1 N single 1.010 0.020
NMM 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
NMM HN1 N HN2 120.000 3.000
NMM HN1 N CA 120.000 3.000
NMM HN2 N CA 120.000 3.000
NMM N CA HA 109.470 3.000
NMM N CA CB 109.470 3.000
NMM N CA C 109.470 3.000
NMM HA CA CB 108.340 3.000
NMM HA CA C 108.810 3.000
NMM CB CA C 109.470 3.000
NMM CA CB HB3 109.470 3.000
NMM CA CB HB2 109.470 3.000
NMM CA CB CG 111.000 3.000
NMM HB3 CB HB2 107.900 3.000
NMM HB3 CB CG 109.470 3.000
NMM HB2 CB CG 109.470 3.000
NMM CB CG HG3 109.470 3.000
NMM CB CG HG2 109.470 3.000
NMM CB CG CD 111.000 3.000
NMM HG3 CG HG2 107.900 3.000
NMM HG3 CG CD 109.470 3.000
NMM HG2 CG CD 109.470 3.000
NMM CG CD HD3 109.470 3.000
NMM CG CD HD2 109.470 3.000
NMM CG CD NE 112.000 3.000
NMM HD3 CD HD2 107.900 3.000
NMM HD3 CD NE 109.470 3.000
NMM HD2 CD NE 109.470 3.000
NMM CD NE HNE 118.500 3.000
NMM CD NE CZ 121.500 3.000
NMM HNE NE CZ 120.000 3.000
NMM NE CZ NH1 120.000 3.000
NMM NE CZ NH2 120.000 3.000
NMM NH1 CZ NH2 120.000 3.000
NMM CZ NH1 HNH1 120.000 3.000
NMM CZ NH2 HNH2 120.000 3.000
NMM CZ NH2 CAA 121.500 3.000
NMM HNH2 NH2 CAA 118.500 3.000
NMM NH2 CAA HAA3 109.470 3.000
NMM NH2 CAA HAA2 109.470 3.000
NMM NH2 CAA HAA1 109.470 3.000
NMM HAA3 CAA HAA2 109.470 3.000
NMM HAA3 CAA HAA1 109.470 3.000
NMM HAA2 CAA HAA1 109.470 3.000
NMM CA C O 118.500 3.000
NMM CA C OXT 118.500 3.000
NMM 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
NMM var_1 HN2 N CA C 175.000 20.000 1
NMM var_2 N CA CB CG -64.933 20.000 3
NMM var_3 CA CB CG CD -179.979 20.000 3
NMM var_4 CB CG CD NE 179.989 20.000 3
NMM var_5 CG CD NE CZ -179.975 20.000 3
NMM CONST_1 CD NE CZ NH2 180.000 0.000 0
NMM CONST_2 NE CZ NH1 HNH1 180.000 0.000 0
NMM CONST_3 NE CZ NH2 CAA 180.000 0.000 0
NMM var_6 CZ NH2 CAA HAA1 -59.977 20.000 1
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
NMM chir_01 CA CB C N 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
NMM plan-1 NH2 0.020
NMM plan-1 CAA 0.020
NMM plan-1 CZ 0.020
NMM plan-1 HNH2 0.020
NMM plan-2 CZ 0.020
NMM plan-2 NH2 0.020
NMM plan-2 NH1 0.020
NMM plan-2 NE 0.020
NMM plan-2 HNH1 0.020
NMM plan-2 HNH2 0.020
NMM plan-2 HNE 0.020
NMM plan-3 NE 0.020
NMM plan-3 CZ 0.020
NMM plan-3 CD 0.020
NMM plan-3 HNE 0.020
NMM plan-4 C 0.020
NMM plan-4 CA 0.020
NMM plan-4 O 0.020
NMM plan-4 OXT 0.020
NMM plan-5 N 0.020
NMM plan-5 CA 0.020
NMM plan-5 HN1 0.020
NMM plan-5 HN2 0.020
# ------------------------------------------------------
|
