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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
GVL GVL '"O-[(R)-{[(3R)-4-AMINO-3-HYDROXY-2,2' peptide 37 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GVL
#
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
GVL N N NH2 0.000 0.000 0.000 0.000
GVL HN1 H H 0.000 0.847 -0.548 -0.026
GVL HN2 H H 0.000 -0.045 0.889 -0.475
GVL CA C CH1 0.000 -1.151 -0.490 0.719
GVL HA H H 0.000 -1.337 0.161 1.585
GVL CB C CH2 0.000 -2.393 -0.516 -0.160
GVL HBC1 H H 0.000 -2.209 -1.144 -1.034
GVL HBC2 H H 0.000 -2.632 0.499 -0.485
GVL O25 O O2 0.000 -3.477 -1.044 0.584
GVL P24 P P 0.000 -4.937 -1.189 -0.103
GVL O23 O OP -0.500 -5.756 -1.899 0.909
GVL O26 O OP -0.500 -5.534 0.080 -0.583
GVL O27 O O2 0.000 -4.697 -2.311 -1.243
GVL C28 C CH2 0.000 -4.125 -3.555 -0.852
GVL H281 H H 0.000 -4.776 -4.020 -0.109
GVL H282 H H 0.000 -3.146 -3.366 -0.409
GVL C29 C CT 0.000 -3.970 -4.501 -2.068
GVL C30 C CH3 0.000 -5.349 -4.762 -2.706
GVL H303 H H 0.000 -5.253 -5.476 -3.484
GVL H302 H H 0.000 -6.017 -5.134 -1.971
GVL H301 H H 0.000 -5.735 -3.859 -3.105
GVL C31 C CH3 0.000 -3.090 -3.804 -3.133
GVL H313 H H 0.000 -2.156 -3.538 -2.708
GVL H312 H H 0.000 -2.927 -4.461 -3.950
GVL H311 H H 0.000 -3.576 -2.928 -3.482
GVL C32 C CH1 0.000 -3.284 -5.838 -1.656
GVL H32 H H 0.000 -3.126 -6.446 -2.558
GVL O33 O OH1 0.000 -2.018 -5.568 -1.059
GVL H33 H H 0.000 -1.571 -4.871 -1.558
GVL C34 C C 0.000 -4.071 -6.661 -0.643
GVL O35 O O 0.000 -3.977 -6.496 0.572
GVL N36 N NH2 0.000 -4.874 -7.619 -1.219
GVL H362 H H 0.000 -4.908 -7.732 -2.231
GVL H361 H H 0.000 -5.449 -8.232 -0.645
GVL C C C 0.000 -0.817 -1.884 1.209
GVL O O OC -0.500 -0.127 -2.720 0.585
GVL OXT O OC -0.500 -1.353 -2.133 2.311
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
GVL N n/a CA START
GVL HN1 N . .
GVL HN2 N . .
GVL CA N C .
GVL HA CA . .
GVL CB CA O25 .
GVL HBC1 CB . .
GVL HBC2 CB . .
GVL O25 CB P24 .
GVL P24 O25 O27 .
GVL O23 P24 . .
GVL O26 P24 . .
GVL O27 P24 C28 .
GVL C28 O27 C29 .
GVL H281 C28 . .
GVL H282 C28 . .
GVL C29 C28 C32 .
GVL C30 C29 H301 .
GVL H303 C30 . .
GVL H302 C30 . .
GVL H301 C30 . .
GVL C31 C29 H311 .
GVL H313 C31 . .
GVL H312 C31 . .
GVL H311 C31 . .
GVL C32 C29 C34 .
GVL H32 C32 . .
GVL O33 C32 H33 .
GVL H33 O33 . .
GVL C34 C32 N36 .
GVL O35 C34 . .
GVL N36 C34 H361 .
GVL H362 N36 . .
GVL H361 N36 . .
GVL C CA . END
GVL O C . .
GVL 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
GVL O C deloc 1.250 0.020
GVL C CA single 1.500 0.020
GVL CA N single 1.450 0.020
GVL CB CA single 1.524 0.020
GVL O25 CB single 1.426 0.020
GVL P24 O25 single 1.610 0.020
GVL O23 P24 deloc 1.510 0.020
GVL O26 P24 deloc 1.510 0.020
GVL O27 P24 single 1.610 0.020
GVL C28 O27 single 1.426 0.020
GVL C29 C28 single 1.524 0.020
GVL C30 C29 single 1.524 0.020
GVL C31 C29 single 1.524 0.020
GVL C32 C29 single 1.524 0.020
GVL O33 C32 single 1.432 0.020
GVL C34 C32 single 1.500 0.020
GVL O35 C34 double 1.220 0.020
GVL N36 C34 single 1.332 0.020
GVL OXT C deloc 1.250 0.020
GVL HA CA single 1.099 0.020
GVL HBC1 CB single 1.092 0.020
GVL HBC2 CB single 1.092 0.020
GVL H281 C28 single 1.092 0.020
GVL H282 C28 single 1.092 0.020
GVL H301 C30 single 1.059 0.020
GVL H302 C30 single 1.059 0.020
GVL H303 C30 single 1.059 0.020
GVL H311 C31 single 1.059 0.020
GVL H312 C31 single 1.059 0.020
GVL H313 C31 single 1.059 0.020
GVL H32 C32 single 1.099 0.020
GVL H33 O33 single 0.967 0.020
GVL HN1 N single 1.010 0.020
GVL HN2 N single 1.010 0.020
GVL H361 N36 single 1.010 0.020
GVL H362 N36 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
GVL HN1 N HN2 120.000 3.000
GVL HN1 N CA 120.000 3.000
GVL HN2 N CA 120.000 3.000
GVL N CA HA 109.470 3.000
GVL N CA CB 109.470 3.000
GVL N CA C 109.470 3.000
GVL HA CA CB 108.340 3.000
GVL HA CA C 108.810 3.000
GVL CB CA C 109.470 3.000
GVL CA CB HBC1 109.470 3.000
GVL CA CB HBC2 109.470 3.000
GVL CA CB O25 109.470 3.000
GVL HBC1 CB HBC2 107.900 3.000
GVL HBC1 CB O25 109.470 3.000
GVL HBC2 CB O25 109.470 3.000
GVL CB O25 P24 120.500 3.000
GVL O25 P24 O23 108.200 3.000
GVL O25 P24 O26 108.200 3.000
GVL O25 P24 O27 102.600 3.000
GVL O23 P24 O26 119.900 3.000
GVL O23 P24 O27 108.200 3.000
GVL O26 P24 O27 108.200 3.000
GVL P24 O27 C28 120.500 3.000
GVL O27 C28 H281 109.470 3.000
GVL O27 C28 H282 109.470 3.000
GVL O27 C28 C29 109.500 3.000
GVL H281 C28 H282 107.900 3.000
GVL H281 C28 C29 109.470 3.000
GVL H282 C28 C29 109.470 3.000
GVL C28 C29 C30 111.000 3.000
GVL C28 C29 C31 111.000 3.000
GVL C28 C29 C32 111.000 3.000
GVL C30 C29 C31 111.000 3.000
GVL C30 C29 C32 111.000 3.000
GVL C31 C29 C32 111.000 3.000
GVL C29 C30 H303 109.470 3.000
GVL C29 C30 H302 109.470 3.000
GVL C29 C30 H301 109.470 3.000
GVL H303 C30 H302 109.470 3.000
GVL H303 C30 H301 109.470 3.000
GVL H302 C30 H301 109.470 3.000
GVL C29 C31 H313 109.470 3.000
GVL C29 C31 H312 109.470 3.000
GVL C29 C31 H311 109.470 3.000
GVL H313 C31 H312 109.470 3.000
GVL H313 C31 H311 109.470 3.000
GVL H312 C31 H311 109.470 3.000
GVL C29 C32 H32 108.340 3.000
GVL C29 C32 O33 109.470 3.000
GVL C29 C32 C34 109.470 3.000
GVL H32 C32 O33 109.470 3.000
GVL H32 C32 C34 108.810 3.000
GVL O33 C32 C34 109.470 3.000
GVL C32 O33 H33 109.470 3.000
GVL C32 C34 O35 120.500 3.000
GVL C32 C34 N36 120.000 3.000
GVL O35 C34 N36 123.000 3.000
GVL C34 N36 H362 120.000 3.000
GVL C34 N36 H361 120.000 3.000
GVL H362 N36 H361 120.000 3.000
GVL CA C O 118.500 3.000
GVL CA C OXT 118.500 3.000
GVL 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
GVL var_1 HN2 N CA C 175.000 20.000 1
GVL var_2 N CA CB O25 178.144 20.000 3
GVL var_3 CA CB O25 P24 179.979 20.000 1
GVL var_4 CB O25 P24 O27 66.266 20.000 1
GVL var_5 O25 P24 O27 C28 53.825 20.000 1
GVL var_6 P24 O27 C28 C29 -179.996 20.000 1
GVL var_7 O27 C28 C29 C32 177.325 20.000 1
GVL var_8 C28 C29 C30 H301 64.950 20.000 1
GVL var_9 C28 C29 C31 H311 -63.255 20.000 1
GVL var_10 C28 C29 C32 C34 62.491 20.000 1
GVL var_11 C29 C32 O33 H33 -41.644 20.000 1
GVL var_12 C29 C32 C34 N36 94.498 20.000 3
GVL CONST_1 C32 C34 N36 H361 180.000 0.000 0
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
GVL chir_01 CA C N CB negativ
GVL chir_02 C29 C28 C30 C31 negativ
GVL chir_03 C32 C29 O33 C34 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
GVL plan-1 C 0.020
GVL plan-1 O 0.020
GVL plan-1 CA 0.020
GVL plan-1 OXT 0.020
GVL plan-2 N 0.020
GVL plan-2 CA 0.020
GVL plan-2 HN1 0.020
GVL plan-2 HN2 0.020
GVL plan-3 C34 0.020
GVL plan-3 C32 0.020
GVL plan-3 O35 0.020
GVL plan-3 N36 0.020
GVL plan-3 H362 0.020
GVL plan-3 H361 0.020
GVL plan-4 N36 0.020
GVL plan-4 C34 0.020
GVL plan-4 H361 0.020
GVL plan-4 H362 0.020
# ------------------------------------------------------
|
