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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
DP1 DP1 'L-N(OMEGA)-NITROARGININE-2,4-L-DIAMI' non-polymer 44 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DP1
#
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
DP1 "O'" O O 0.000 0.000 0.000 0.000
DP1 "C'" C C 0.000 0.760 -0.849 -0.417
DP1 "N1'" N NH2 0.000 2.092 -0.668 -0.322
DP1 "H1'2" H H 0.000 2.464 0.176 0.097
DP1 "H1'1" H H 0.000 2.729 -1.374 -0.669
DP1 "CA'" C CH1 0.000 0.213 -2.108 -1.041
DP1 "HA'" H H 0.000 0.560 -2.980 -0.470
DP1 "CB'" C CH2 0.000 0.704 -2.215 -2.485
DP1 "HB'1" H H 0.000 1.794 -2.156 -2.503
DP1 "HB'2" H H 0.000 0.287 -1.395 -3.073
DP1 C1 C CH2 0.000 0.254 -3.551 -3.079
DP1 H11 H H 0.000 -0.836 -3.608 -3.059
DP1 H12 H H 0.000 0.671 -4.370 -2.489
DP1 N1 N NH2 0.000 0.727 -3.655 -4.467
DP1 HN12 H H 0.000 0.064 -3.667 -5.233
DP1 HN11 H H 0.000 1.718 -3.715 -4.667
DP1 "N'" N NH1 0.000 -1.251 -2.065 -1.024
DP1 "HN'" H H 0.000 -1.755 -1.732 -1.834
DP1 C C C 0.000 -1.926 -2.469 0.071
DP1 O O O 0.000 -1.320 -2.868 1.042
DP1 CA C CH1 0.000 -3.431 -2.425 0.087
DP1 HA H H 0.000 -3.818 -2.746 -0.891
DP1 N N NH2 0.000 -3.936 -3.324 1.133
DP1 HN2 H H 0.000 -4.544 -4.098 0.892
DP1 HN1 H H 0.000 -3.679 -3.176 2.102
DP1 CB C CH2 0.000 -3.897 -0.995 0.374
DP1 HB1 H H 0.000 -3.448 -0.314 -0.352
DP1 HB2 H H 0.000 -3.587 -0.708 1.381
DP1 CG C CH2 0.000 -5.421 -0.924 0.268
DP1 HG1 H H 0.000 -5.867 -1.607 0.994
DP1 HG2 H H 0.000 -5.729 -1.213 -0.739
DP1 CD C CH2 0.000 -5.887 0.504 0.556
DP1 HD1 H H 0.000 -5.438 1.185 -0.170
DP1 HD2 H H 0.000 -5.577 0.791 1.563
DP1 NE N NH1 0.000 -7.347 0.573 0.454
DP1 HNE H H 0.000 -7.876 -0.255 0.223
DP1 CZ C C 0.000 -7.996 1.764 0.673
DP1 NH2 N N 0.000 -7.313 2.834 0.971
DP1 HH2 H H 0.000 -7.755 3.674 1.127
DP1 NH1 N NH1 0.000 -9.366 1.828 0.577
DP1 HH1 H H 0.000 -9.903 0.984 0.437
DP1 NO N N 1.000 -10.018 3.064 0.674
DP1 O2 O O -1.000 -9.475 4.074 0.261
DP1 O3 O O 0.000 -11.128 3.130 1.171
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
DP1 "O'" n/a "C'" START
DP1 "C'" "O'" "CA'" .
DP1 "N1'" "C'" "H1'1" .
DP1 "H1'2" "N1'" . .
DP1 "H1'1" "N1'" . .
DP1 "CA'" "C'" "N'" .
DP1 "HA'" "CA'" . .
DP1 "CB'" "CA'" C1 .
DP1 "HB'1" "CB'" . .
DP1 "HB'2" "CB'" . .
DP1 C1 "CB'" N1 .
DP1 H11 C1 . .
DP1 H12 C1 . .
DP1 N1 C1 HN11 .
DP1 HN12 N1 . .
DP1 HN11 N1 . .
DP1 "N'" "CA'" C .
DP1 "HN'" "N'" . .
DP1 C "N'" CA .
DP1 O C . .
DP1 CA C CB .
DP1 HA CA . .
DP1 N CA HN1 .
DP1 HN2 N . .
DP1 HN1 N . .
DP1 CB CA CG .
DP1 HB1 CB . .
DP1 HB2 CB . .
DP1 CG CB CD .
DP1 HG1 CG . .
DP1 HG2 CG . .
DP1 CD CG NE .
DP1 HD1 CD . .
DP1 HD2 CD . .
DP1 NE CD CZ .
DP1 HNE NE . .
DP1 CZ NE NH1 .
DP1 NH2 CZ HH2 .
DP1 HH2 NH2 . .
DP1 NH1 CZ NO .
DP1 HH1 NH1 . .
DP1 NO NH1 O3 .
DP1 O2 NO . .
DP1 O3 NO . END
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
DP1 NH2 CZ double 1.260 0.020
DP1 HH2 NH2 single 0.954 0.020
DP1 NH1 CZ single 1.330 0.020
DP1 CZ NE single 1.330 0.020
DP1 NO NH1 single 1.320 0.020
DP1 HH1 NH1 single 1.010 0.020
DP1 O2 NO single 1.400 0.020
DP1 O3 NO double 1.220 0.020
DP1 NE CD single 1.450 0.020
DP1 HNE NE single 1.010 0.020
DP1 CD CG single 1.524 0.020
DP1 HD1 CD single 1.092 0.020
DP1 HD2 CD single 1.092 0.020
DP1 CG CB single 1.524 0.020
DP1 HG1 CG single 1.092 0.020
DP1 HG2 CG single 1.092 0.020
DP1 CB CA single 1.524 0.020
DP1 HB1 CB single 1.092 0.020
DP1 HB2 CB single 1.092 0.020
DP1 N CA single 1.450 0.020
DP1 CA C single 1.500 0.020
DP1 HA CA single 1.099 0.020
DP1 HN1 N single 1.010 0.020
DP1 HN2 N single 1.010 0.020
DP1 O C double 1.220 0.020
DP1 C "N'" single 1.330 0.020
DP1 "N'" "CA'" single 1.450 0.020
DP1 "HN'" "N'" single 1.010 0.020
DP1 "CA'" "C'" single 1.500 0.020
DP1 "CB'" "CA'" single 1.524 0.020
DP1 "HA'" "CA'" single 1.099 0.020
DP1 "C'" "O'" double 1.220 0.020
DP1 "N1'" "C'" single 1.332 0.020
DP1 "H1'1" "N1'" single 1.010 0.020
DP1 "H1'2" "N1'" single 1.010 0.020
DP1 C1 "CB'" single 1.524 0.020
DP1 "HB'1" "CB'" single 1.092 0.020
DP1 "HB'2" "CB'" single 1.092 0.020
DP1 N1 C1 single 1.450 0.020
DP1 H11 C1 single 1.092 0.020
DP1 H12 C1 single 1.092 0.020
DP1 HN11 N1 single 1.010 0.020
DP1 HN12 N1 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
DP1 "O'" "C'" "N1'" 123.000 3.000
DP1 "O'" "C'" "CA'" 120.500 3.000
DP1 "N1'" "C'" "CA'" 120.000 3.000
DP1 "C'" "N1'" "H1'2" 120.000 3.000
DP1 "C'" "N1'" "H1'1" 120.000 3.000
DP1 "H1'2" "N1'" "H1'1" 120.000 3.000
DP1 "C'" "CA'" "HA'" 108.810 3.000
DP1 "C'" "CA'" "CB'" 109.470 3.000
DP1 "C'" "CA'" "N'" 111.600 3.000
DP1 "HA'" "CA'" "CB'" 108.340 3.000
DP1 "HA'" "CA'" "N'" 108.550 3.000
DP1 "CB'" "CA'" "N'" 110.000 3.000
DP1 "CA'" "CB'" "HB'1" 109.470 3.000
DP1 "CA'" "CB'" "HB'2" 109.470 3.000
DP1 "CA'" "CB'" C1 111.000 3.000
DP1 "HB'1" "CB'" "HB'2" 107.900 3.000
DP1 "HB'1" "CB'" C1 109.470 3.000
DP1 "HB'2" "CB'" C1 109.470 3.000
DP1 "CB'" C1 H11 109.470 3.000
DP1 "CB'" C1 H12 109.470 3.000
DP1 "CB'" C1 N1 109.470 3.000
DP1 H11 C1 H12 107.900 3.000
DP1 H11 C1 N1 109.470 3.000
DP1 H12 C1 N1 109.470 3.000
DP1 C1 N1 HN12 120.000 3.000
DP1 C1 N1 HN11 120.000 3.000
DP1 HN12 N1 HN11 120.000 3.000
DP1 "CA'" "N'" "HN'" 118.500 3.000
DP1 "CA'" "N'" C 121.500 3.000
DP1 "HN'" "N'" C 120.000 3.000
DP1 "N'" C O 123.000 3.000
DP1 "N'" C CA 116.500 3.000
DP1 O C CA 120.500 3.000
DP1 C CA HA 108.810 3.000
DP1 C CA N 109.470 3.000
DP1 C CA CB 109.470 3.000
DP1 HA CA N 109.470 3.000
DP1 HA CA CB 108.340 3.000
DP1 N CA CB 109.470 3.000
DP1 CA N HN2 120.000 3.000
DP1 CA N HN1 120.000 3.000
DP1 HN2 N HN1 120.000 3.000
DP1 CA CB HB1 109.470 3.000
DP1 CA CB HB2 109.470 3.000
DP1 CA CB CG 111.000 3.000
DP1 HB1 CB HB2 107.900 3.000
DP1 HB1 CB CG 109.470 3.000
DP1 HB2 CB CG 109.470 3.000
DP1 CB CG HG1 109.470 3.000
DP1 CB CG HG2 109.470 3.000
DP1 CB CG CD 111.000 3.000
DP1 HG1 CG HG2 107.900 3.000
DP1 HG1 CG CD 109.470 3.000
DP1 HG2 CG CD 109.470 3.000
DP1 CG CD HD1 109.470 3.000
DP1 CG CD HD2 109.470 3.000
DP1 CG CD NE 112.000 3.000
DP1 HD1 CD HD2 107.900 3.000
DP1 HD1 CD NE 109.470 3.000
DP1 HD2 CD NE 109.470 3.000
DP1 CD NE HNE 118.500 3.000
DP1 CD NE CZ 121.500 3.000
DP1 HNE NE CZ 120.000 3.000
DP1 NE CZ NH2 120.000 3.000
DP1 NE CZ NH1 120.000 3.000
DP1 NH2 CZ NH1 120.000 3.000
DP1 CZ NH2 HH2 120.000 3.000
DP1 CZ NH1 HH1 120.000 3.000
DP1 CZ NH1 NO 120.000 3.000
DP1 HH1 NH1 NO 120.000 3.000
DP1 NH1 NO O2 120.000 3.000
DP1 NH1 NO O3 120.000 3.000
DP1 O2 NO O3 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
DP1 CONST_1 "O'" "C'" "N1'" "H1'1" 180.000 0.000 0
DP1 var_1 "O'" "C'" "CA'" "N'" 0.003 20.000 3
DP1 var_2 "C'" "CA'" "CB'" C1 174.970 20.000 3
DP1 var_3 "CA'" "CB'" C1 N1 -179.983 20.000 3
DP1 var_4 "CB'" C1 N1 HN11 66.221 20.000 1
DP1 var_5 "C'" "CA'" "N'" C -84.993 20.000 3
DP1 CONST_2 "CA'" "N'" C CA 180.000 0.000 0
DP1 var_6 "N'" C CA CB -80.006 20.000 3
DP1 var_7 C CA N HN1 59.999 20.000 1
DP1 var_8 C CA CB CG 175.033 20.000 3
DP1 var_9 CA CB CG CD 179.991 20.000 3
DP1 var_10 CB CG CD NE 179.986 20.000 3
DP1 var_11 CG CD NE CZ 179.973 20.000 3
DP1 CONST_3 CD NE CZ NH1 180.000 0.000 0
DP1 CONST_4 NE CZ NH2 HH2 180.000 0.000 0
DP1 CONST_5 NE CZ NH1 NO 180.000 0.000 0
DP1 var_12 CZ NH1 NO O3 -147.421 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
DP1 chir_01 CA CB N C positiv
DP1 chir_02 "CA'" "N'" "C'" "CB'" positiv
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
DP1 plan-1 NH2 0.020
DP1 plan-1 CZ 0.020
DP1 plan-1 HH2 0.020
DP1 plan-1 NH1 0.020
DP1 plan-1 NE 0.020
DP1 plan-1 HH1 0.020
DP1 plan-1 HNE 0.020
DP1 plan-2 NH1 0.020
DP1 plan-2 CZ 0.020
DP1 plan-2 NO 0.020
DP1 plan-2 HH1 0.020
DP1 plan-3 NO 0.020
DP1 plan-3 NH1 0.020
DP1 plan-3 O2 0.020
DP1 plan-3 O3 0.020
DP1 plan-3 HH1 0.020
DP1 plan-4 NE 0.020
DP1 plan-4 CZ 0.020
DP1 plan-4 CD 0.020
DP1 plan-4 HNE 0.020
DP1 plan-5 N 0.020
DP1 plan-5 CA 0.020
DP1 plan-5 HN1 0.020
DP1 plan-5 HN2 0.020
DP1 plan-6 C 0.020
DP1 plan-6 CA 0.020
DP1 plan-6 O 0.020
DP1 plan-6 "N'" 0.020
DP1 plan-6 "HN'" 0.020
DP1 plan-7 "N'" 0.020
DP1 plan-7 C 0.020
DP1 plan-7 "CA'" 0.020
DP1 plan-7 "HN'" 0.020
DP1 plan-8 "C'" 0.020
DP1 plan-8 "CA'" 0.020
DP1 plan-8 "O'" 0.020
DP1 plan-8 "N1'" 0.020
DP1 plan-8 "H1'2" 0.020
DP1 plan-8 "H1'1" 0.020
DP1 plan-9 "N1'" 0.020
DP1 plan-9 "C'" 0.020
DP1 plan-9 "H1'1" 0.020
DP1 plan-9 "H1'2" 0.020
DP1 plan-10 N1 0.020
DP1 plan-10 C1 0.020
DP1 plan-10 HN11 0.020
DP1 plan-10 HN12 0.020
# ------------------------------------------------------
|
