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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
2MR 2MR 'N3, N4-DIMETHYLARGININE ' peptide 31 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2MR
#
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
2MR N N NH2 0.000 0.000 0.000 0.000
2MR HN1 H H 0.000 0.789 0.448 -0.451
2MR HN2 H H 0.000 -0.161 0.154 0.988
2MR CA C CH1 0.000 -0.902 -0.865 -0.771
2MR HA H H 0.000 -0.826 -1.897 -0.400
2MR CB C CH2 0.000 -2.340 -0.370 -0.613
2MR HB2 H H 0.000 -3.010 -1.014 -1.187
2MR HB3 H H 0.000 -2.415 0.654 -0.984
2MR CG C CH2 0.000 -2.735 -0.410 0.864
2MR HG2 H H 0.000 -2.063 0.233 1.437
2MR HG3 H H 0.000 -2.658 -1.435 1.233
2MR CD C CH2 0.000 -4.173 0.083 1.022
2MR HD2 H H 0.000 -4.842 -0.560 0.448
2MR HD3 H H 0.000 -4.248 1.108 0.651
2MR NE N NH1 0.000 -4.551 0.046 2.437
2MR HNE H H 0.000 -3.866 -0.203 3.136
2MR CZ C C 0.000 -5.838 0.349 2.813
2MR NH2 N NH1 0.000 -6.743 0.790 1.877
2MR HNH2 H H 0.000 -6.462 0.891 0.912
2MR CQ2 C CH3 0.000 -8.114 1.113 2.278
2MR HQ23 H H 0.000 -8.576 0.253 2.693
2MR HQ22 H H 0.000 -8.100 1.887 3.003
2MR HQ21 H H 0.000 -8.666 1.434 1.433
2MR NH1 N N 0.000 -6.201 0.218 4.058
2MR CQ1 C CH3 0.000 -5.210 -0.143 5.075
2MR HQ13 H H 0.000 -4.840 -1.117 4.882
2MR HQ12 H H 0.000 -4.407 0.549 5.050
2MR HQ11 H H 0.000 -5.661 -0.122 6.034
2MR C C C 0.000 -0.513 -0.825 -2.226
2MR O O OC -0.500 0.010 0.204 -2.707
2MR OXT O OC -0.500 -0.713 -1.823 -2.954
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
2MR N n/a CA START
2MR HN1 N . .
2MR HN2 N . .
2MR CA N C .
2MR HA CA . .
2MR CB CA CG .
2MR HB2 CB . .
2MR HB3 CB . .
2MR CG CB CD .
2MR HG2 CG . .
2MR HG3 CG . .
2MR CD CG NE .
2MR HD2 CD . .
2MR HD3 CD . .
2MR NE CD CZ .
2MR HNE NE . .
2MR CZ NE NH1 .
2MR NH2 CZ CQ2 .
2MR HNH2 NH2 . .
2MR CQ2 NH2 HQ21 .
2MR HQ23 CQ2 . .
2MR HQ22 CQ2 . .
2MR HQ21 CQ2 . .
2MR NH1 CZ CQ1 .
2MR CQ1 NH1 HQ11 .
2MR HQ13 CQ1 . .
2MR HQ12 CQ1 . .
2MR HQ11 CQ1 . .
2MR C CA . END
2MR O C . .
2MR 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
2MR CA N single 1.450 0.020
2MR CB CA single 1.524 0.020
2MR C CA single 1.500 0.020
2MR HA CA single 1.099 0.020
2MR CG CB single 1.524 0.020
2MR HB2 CB single 1.092 0.020
2MR HB3 CB single 1.092 0.020
2MR CD CG single 1.524 0.020
2MR HG2 CG single 1.092 0.020
2MR HG3 CG single 1.092 0.020
2MR NE CD single 1.450 0.020
2MR HD2 CD single 1.092 0.020
2MR HD3 CD single 1.092 0.020
2MR CZ NE single 1.330 0.020
2MR NH1 CZ double 1.260 0.020
2MR NH2 CZ single 1.330 0.020
2MR CQ1 NH1 single 1.455 0.020
2MR HQ11 CQ1 single 1.059 0.020
2MR HQ12 CQ1 single 1.059 0.020
2MR HQ13 CQ1 single 1.059 0.020
2MR CQ2 NH2 single 1.450 0.020
2MR HQ21 CQ2 single 1.059 0.020
2MR HQ22 CQ2 single 1.059 0.020
2MR HQ23 CQ2 single 1.059 0.020
2MR O C deloc 1.250 0.020
2MR OXT C deloc 1.250 0.020
2MR HN1 N single 1.010 0.020
2MR HN2 N single 1.010 0.020
2MR HNE NE single 1.010 0.020
2MR HNH2 NH2 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
2MR HN1 N HN2 120.000 3.000
2MR HN1 N CA 120.000 3.000
2MR HN2 N CA 120.000 3.000
2MR N CA HA 109.470 3.000
2MR N CA CB 109.470 3.000
2MR N CA C 109.470 3.000
2MR HA CA CB 108.340 3.000
2MR HA CA C 108.810 3.000
2MR CB CA C 109.470 3.000
2MR CA CB HB2 109.470 3.000
2MR CA CB HB3 109.470 3.000
2MR CA CB CG 111.000 3.000
2MR HB2 CB HB3 107.900 3.000
2MR HB2 CB CG 109.470 3.000
2MR HB3 CB CG 109.470 3.000
2MR CB CG HG2 109.470 3.000
2MR CB CG HG3 109.470 3.000
2MR CB CG CD 111.000 3.000
2MR HG2 CG HG3 107.900 3.000
2MR HG2 CG CD 109.470 3.000
2MR HG3 CG CD 109.470 3.000
2MR CG CD HD2 109.470 3.000
2MR CG CD HD3 109.470 3.000
2MR CG CD NE 112.000 3.000
2MR HD2 CD HD3 107.900 3.000
2MR HD2 CD NE 109.470 3.000
2MR HD3 CD NE 109.470 3.000
2MR CD NE HNE 118.500 3.000
2MR CD NE CZ 121.500 3.000
2MR HNE NE CZ 120.000 3.000
2MR NE CZ NH2 120.000 3.000
2MR NE CZ NH1 120.000 3.000
2MR NH2 CZ NH1 120.000 3.000
2MR CZ NH2 HNH2 120.000 3.000
2MR CZ NH2 CQ2 121.500 3.000
2MR HNH2 NH2 CQ2 118.500 3.000
2MR NH2 CQ2 HQ23 109.470 3.000
2MR NH2 CQ2 HQ22 109.470 3.000
2MR NH2 CQ2 HQ21 109.470 3.000
2MR HQ23 CQ2 HQ22 109.470 3.000
2MR HQ23 CQ2 HQ21 109.470 3.000
2MR HQ22 CQ2 HQ21 109.470 3.000
2MR CZ NH1 CQ1 127.000 3.000
2MR NH1 CQ1 HQ13 109.470 3.000
2MR NH1 CQ1 HQ12 109.470 3.000
2MR NH1 CQ1 HQ11 109.470 3.000
2MR HQ13 CQ1 HQ12 109.470 3.000
2MR HQ13 CQ1 HQ11 109.470 3.000
2MR HQ12 CQ1 HQ11 109.470 3.000
2MR CA C O 118.500 3.000
2MR CA C OXT 118.500 3.000
2MR 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
2MR var_1 HN2 N CA C 175.000 20.000 1
2MR var_2 N CA CB CG -59.961 20.000 3
2MR var_3 CA CB CG CD -179.962 20.000 3
2MR var_4 CB CG CD NE -179.999 20.000 3
2MR var_5 CG CD NE CZ -175.050 20.000 3
2MR CONST_1 CD NE CZ NH1 180.000 0.000 0
2MR CONST_2 NE CZ NH2 CQ2 180.000 0.000 0
2MR var_6 CZ NH2 CQ2 HQ21 179.981 20.000 1
2MR CONST_3 NE CZ NH1 CQ1 0.000 0.000 0
2MR var_7 CZ NH1 CQ1 HQ11 175.092 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
2MR chir_01 CA N CB C 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
2MR plan-1 N 0.020
2MR plan-1 CA 0.020
2MR plan-1 HN1 0.020
2MR plan-1 HN2 0.020
2MR plan-2 NE 0.020
2MR plan-2 CD 0.020
2MR plan-2 CZ 0.020
2MR plan-2 HNE 0.020
2MR plan-3 CZ 0.020
2MR plan-3 NE 0.020
2MR plan-3 NH1 0.020
2MR plan-3 NH2 0.020
2MR plan-3 CQ1 0.020
2MR plan-3 HNE 0.020
2MR plan-3 HNH2 0.020
2MR plan-4 NH2 0.020
2MR plan-4 CZ 0.020
2MR plan-4 CQ2 0.020
2MR plan-4 HNH2 0.020
2MR plan-5 C 0.020
2MR plan-5 CA 0.020
2MR plan-5 O 0.020
2MR plan-5 OXT 0.020
# ------------------------------------------------------
|
