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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
GVA GVA '5-{[AMINO(IMINO)METHYL]AMINO}PENTANO' non-polymer 23 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GVA
#
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
GVA OA O OC -0.500 0.000 0.000 0.000
GVA C C C 0.000 -0.699 1.021 -0.186
GVA OB O OC -0.500 -0.307 2.180 0.075
GVA CA C CH2 0.000 -2.060 0.698 -0.749
GVA HA1 H H 0.000 -2.581 0.065 -0.028
GVA HA2 H H 0.000 -1.917 0.146 -1.680
GVA CB C CH2 0.000 -2.890 1.950 -1.022
GVA HB1 H H 0.000 -2.363 2.547 -1.770
GVA HB2 H H 0.000 -2.961 2.517 -0.091
GVA CG C CH2 0.000 -4.299 1.618 -1.530
GVA HG1 H H 0.000 -4.793 1.011 -0.768
GVA HG2 H H 0.000 -4.194 1.035 -2.447
GVA CD C CH2 0.000 -5.133 2.864 -1.810
GVA HD1 H H 0.000 -4.617 3.444 -2.578
GVA HD2 H H 0.000 -5.181 3.446 -0.887
GVA NE N NH1 0.000 -6.465 2.557 -2.254
GVA HNE H H 0.000 -6.680 1.578 -2.382
GVA CZ C C 0.000 -7.485 3.451 -2.525
GVA NH1 N N 0.000 -8.660 3.044 -2.924
GVA HNH1 H H 0.000 -8.846 2.107 -3.040
GVA NH2 N NH2 0.000 -7.200 4.783 -2.355
GVA HH22 H H 0.000 -7.906 5.493 -2.537
GVA HH21 H H 0.000 -6.279 5.082 -2.043
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
GVA OA n/a C START
GVA C OA CA .
GVA OB C . .
GVA CA C CB .
GVA HA1 CA . .
GVA HA2 CA . .
GVA CB CA CG .
GVA HB1 CB . .
GVA HB2 CB . .
GVA CG CB CD .
GVA HG1 CG . .
GVA HG2 CG . .
GVA CD CG NE .
GVA HD1 CD . .
GVA HD2 CD . .
GVA NE CD CZ .
GVA HNE NE . .
GVA CZ NE NH2 .
GVA NH1 CZ HNH1 .
GVA HNH1 NH1 . .
GVA NH2 CZ HH21 .
GVA HH22 NH2 . .
GVA HH21 NH2 . 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
GVA OB C deloc 1.250 0.020
GVA C OA deloc 1.250 0.020
GVA CA C single 1.510 0.020
GVA CB CA single 1.524 0.020
GVA HA1 CA single 1.092 0.020
GVA HA2 CA single 1.092 0.020
GVA CG CB single 1.524 0.020
GVA HB1 CB single 1.092 0.020
GVA HB2 CB single 1.092 0.020
GVA CD CG single 1.524 0.020
GVA HG1 CG single 1.092 0.020
GVA HG2 CG single 1.092 0.020
GVA NE CD single 1.450 0.020
GVA HD1 CD single 1.092 0.020
GVA HD2 CD single 1.092 0.020
GVA CZ NE single 1.330 0.020
GVA HNE NE single 1.010 0.020
GVA NH2 CZ single 1.332 0.020
GVA NH1 CZ double 1.260 0.020
GVA HH21 NH2 single 1.010 0.020
GVA HH22 NH2 single 1.010 0.020
GVA HNH1 NH1 single 0.954 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
GVA OA C OB 123.000 3.000
GVA OA C CA 118.500 3.000
GVA OB C CA 118.500 3.000
GVA C CA HA1 109.470 3.000
GVA C CA HA2 109.470 3.000
GVA C CA CB 109.470 3.000
GVA HA1 CA HA2 107.900 3.000
GVA HA1 CA CB 109.470 3.000
GVA HA2 CA CB 109.470 3.000
GVA CA CB HB1 109.470 3.000
GVA CA CB HB2 109.470 3.000
GVA CA CB CG 111.000 3.000
GVA HB1 CB HB2 107.900 3.000
GVA HB1 CB CG 109.470 3.000
GVA HB2 CB CG 109.470 3.000
GVA CB CG HG1 109.470 3.000
GVA CB CG HG2 109.470 3.000
GVA CB CG CD 111.000 3.000
GVA HG1 CG HG2 107.900 3.000
GVA HG1 CG CD 109.470 3.000
GVA HG2 CG CD 109.470 3.000
GVA CG CD HD1 109.470 3.000
GVA CG CD HD2 109.470 3.000
GVA CG CD NE 112.000 3.000
GVA HD1 CD HD2 107.900 3.000
GVA HD1 CD NE 109.470 3.000
GVA HD2 CD NE 109.470 3.000
GVA CD NE HNE 118.500 3.000
GVA CD NE CZ 121.500 3.000
GVA HNE NE CZ 120.000 3.000
GVA NE CZ NH1 120.000 3.000
GVA NE CZ NH2 120.000 3.000
GVA NH1 CZ NH2 120.000 3.000
GVA CZ NH1 HNH1 120.000 3.000
GVA CZ NH2 HH22 120.000 3.000
GVA CZ NH2 HH21 120.000 3.000
GVA HH22 NH2 HH21 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
GVA var_1 OA C CA CB -177.894 20.000 3
GVA var_2 C CA CB CG -177.180 20.000 3
GVA var_3 CA CB CG CD -179.789 20.000 3
GVA var_4 CB CG CD NE -178.536 20.000 3
GVA var_5 CG CD NE CZ 176.534 20.000 3
GVA CONST_1 CD NE CZ NH2 0.000 0.000 0
GVA CONST_2 NE CZ NH1 HNH1 0.000 0.000 0
GVA CONST_3 NE CZ NH2 HH21 0.000 0.000 0
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
GVA plan-1 C 0.020
GVA plan-1 OB 0.020
GVA plan-1 OA 0.020
GVA plan-1 CA 0.020
GVA plan-2 NE 0.020
GVA plan-2 CD 0.020
GVA plan-2 CZ 0.020
GVA plan-2 HNE 0.020
GVA plan-3 CZ 0.020
GVA plan-3 NE 0.020
GVA plan-3 NH2 0.020
GVA plan-3 NH1 0.020
GVA plan-3 HNH1 0.020
GVA plan-3 HNE 0.020
GVA plan-3 HH22 0.020
GVA plan-3 HH21 0.020
GVA plan-4 NH2 0.020
GVA plan-4 CZ 0.020
GVA plan-4 HH21 0.020
GVA plan-4 HH22 0.020
# ------------------------------------------------------
|
