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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
LPL LPL 'LEU-HYDROXYETHYLENE-LEU ' non-polymer 43 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LPL
#
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
LPL OXT O OC -0.500 0.000 0.000 0.000
LPL C C C 0.000 -1.055 0.672 -0.027
LPL O O OC -0.500 -1.143 1.725 0.642
LPL CA1 C CH1 0.000 -2.221 0.213 -0.865
LPL HA1 H H 0.000 -2.159 -0.874 -1.014
LPL CB1 C CH2 0.000 -2.180 0.916 -2.222
LPL HB11 H H 0.000 -1.203 0.760 -2.684
LPL HB12 H H 0.000 -2.348 1.986 -2.082
LPL CG1 C CH1 0.000 -3.272 0.342 -3.127
LPL HG1 H H 0.000 -4.249 0.443 -2.633
LPL CD4 C CH3 0.000 -2.987 -1.137 -3.394
LPL HD43 H H 0.000 -3.075 -1.683 -2.490
LPL HD42 H H 0.000 -3.682 -1.510 -4.101
LPL HD41 H H 0.000 -2.005 -1.245 -3.776
LPL CD3 C CH3 0.000 -3.290 1.105 -4.453
LPL HD33 H H 0.000 -3.488 2.129 -4.269
LPL HD32 H H 0.000 -2.350 1.007 -4.930
LPL HD31 H H 0.000 -4.046 0.707 -5.080
LPL CM C CH2 0.000 -3.528 0.554 -0.150
LPL HM1 H H 0.000 -4.372 0.222 -0.758
LPL HM2 H H 0.000 -3.590 1.634 -0.003
LPL CH C CH1 0.000 -3.567 -0.149 1.207
LPL HH H H 0.000 -2.718 0.186 1.818
LPL OH O OH1 0.000 -3.486 -1.563 1.013
LPL HO H H 0.000 -4.234 -1.857 0.474
LPL CA C CH1 0.000 -4.876 0.193 1.922
LPL HA H H 0.000 -4.938 1.280 2.072
LPL N N NH2 0.000 -6.011 -0.255 1.104
LPL H2 H H 0.000 -5.857 -0.626 0.174
LPL H H H 0.000 -6.956 -0.195 1.465
LPL CB C CH2 0.000 -4.915 -0.512 3.278
LPL HB2 H H 0.000 -4.070 -0.179 3.885
LPL HB3 H H 0.000 -4.852 -1.591 3.129
LPL CG C CH1 0.000 -6.224 -0.170 3.994
LPL HG H H 0.000 -7.074 -0.505 3.383
LPL CD2 C CH3 0.000 -6.311 1.343 4.202
LPL HD23 H H 0.000 -6.283 1.832 3.262
LPL HD22 H H 0.000 -7.217 1.581 4.696
LPL HD21 H H 0.000 -5.492 1.667 4.791
LPL CD1 C CH3 0.000 -6.264 -0.873 5.351
LPL HD13 H H 0.000 -6.204 -1.921 5.209
LPL HD12 H H 0.000 -5.445 -0.551 5.941
LPL HD11 H H 0.000 -7.170 -0.636 5.846
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
LPL OXT n/a C START
LPL C OXT CA1 .
LPL O C . .
LPL CA1 C CM .
LPL HA1 CA1 . .
LPL CB1 CA1 CG1 .
LPL HB11 CB1 . .
LPL HB12 CB1 . .
LPL CG1 CB1 CD3 .
LPL HG1 CG1 . .
LPL CD4 CG1 HD41 .
LPL HD43 CD4 . .
LPL HD42 CD4 . .
LPL HD41 CD4 . .
LPL CD3 CG1 HD31 .
LPL HD33 CD3 . .
LPL HD32 CD3 . .
LPL HD31 CD3 . .
LPL CM CA1 CH .
LPL HM1 CM . .
LPL HM2 CM . .
LPL CH CM CA .
LPL HH CH . .
LPL OH CH HO .
LPL HO OH . .
LPL CA CH CB .
LPL HA CA . .
LPL N CA H .
LPL H2 N . .
LPL H N . .
LPL CB CA CG .
LPL HB2 CB . .
LPL HB3 CB . .
LPL CG CB CD1 .
LPL HG CG . .
LPL CD2 CG HD21 .
LPL HD23 CD2 . .
LPL HD22 CD2 . .
LPL HD21 CD2 . .
LPL CD1 CG HD11 .
LPL HD13 CD1 . .
LPL HD12 CD1 . .
LPL HD11 CD1 . 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
LPL N CA single 1.450 0.020
LPL H N single 1.010 0.020
LPL H2 N single 1.010 0.020
LPL CB CA single 1.524 0.020
LPL CA CH single 1.524 0.020
LPL HA CA single 1.099 0.020
LPL CG CB single 1.524 0.020
LPL HB2 CB single 1.092 0.020
LPL HB3 CB single 1.092 0.020
LPL CD1 CG single 1.524 0.020
LPL CD2 CG single 1.524 0.020
LPL HG CG single 1.099 0.020
LPL HD11 CD1 single 1.059 0.020
LPL HD12 CD1 single 1.059 0.020
LPL HD13 CD1 single 1.059 0.020
LPL HD21 CD2 single 1.059 0.020
LPL HD22 CD2 single 1.059 0.020
LPL HD23 CD2 single 1.059 0.020
LPL OH CH single 1.432 0.020
LPL CH CM single 1.524 0.020
LPL HH CH single 1.099 0.020
LPL HO OH single 0.967 0.020
LPL CM CA1 single 1.524 0.020
LPL HM1 CM single 1.092 0.020
LPL HM2 CM single 1.092 0.020
LPL CB1 CA1 single 1.524 0.020
LPL CA1 C single 1.500 0.020
LPL HA1 CA1 single 1.099 0.020
LPL CG1 CB1 single 1.524 0.020
LPL HB11 CB1 single 1.092 0.020
LPL HB12 CB1 single 1.092 0.020
LPL CD3 CG1 single 1.524 0.020
LPL CD4 CG1 single 1.524 0.020
LPL HG1 CG1 single 1.099 0.020
LPL HD31 CD3 single 1.059 0.020
LPL HD32 CD3 single 1.059 0.020
LPL HD33 CD3 single 1.059 0.020
LPL HD41 CD4 single 1.059 0.020
LPL HD42 CD4 single 1.059 0.020
LPL HD43 CD4 single 1.059 0.020
LPL O C deloc 1.250 0.020
LPL C OXT deloc 1.250 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
LPL OXT C O 123.000 3.000
LPL OXT C CA1 118.500 3.000
LPL O C CA1 118.500 3.000
LPL C CA1 HA1 108.810 3.000
LPL C CA1 CB1 109.470 3.000
LPL C CA1 CM 109.470 3.000
LPL HA1 CA1 CB1 108.340 3.000
LPL HA1 CA1 CM 108.340 3.000
LPL CB1 CA1 CM 109.470 3.000
LPL CA1 CB1 HB11 109.470 3.000
LPL CA1 CB1 HB12 109.470 3.000
LPL CA1 CB1 CG1 111.000 3.000
LPL HB11 CB1 HB12 107.900 3.000
LPL HB11 CB1 CG1 109.470 3.000
LPL HB12 CB1 CG1 109.470 3.000
LPL CB1 CG1 HG1 108.340 3.000
LPL CB1 CG1 CD4 111.000 3.000
LPL CB1 CG1 CD3 111.000 3.000
LPL HG1 CG1 CD4 108.340 3.000
LPL HG1 CG1 CD3 108.340 3.000
LPL CD4 CG1 CD3 111.000 3.000
LPL CG1 CD4 HD43 109.470 3.000
LPL CG1 CD4 HD42 109.470 3.000
LPL CG1 CD4 HD41 109.470 3.000
LPL HD43 CD4 HD42 109.470 3.000
LPL HD43 CD4 HD41 109.470 3.000
LPL HD42 CD4 HD41 109.470 3.000
LPL CG1 CD3 HD33 109.470 3.000
LPL CG1 CD3 HD32 109.470 3.000
LPL CG1 CD3 HD31 109.470 3.000
LPL HD33 CD3 HD32 109.470 3.000
LPL HD33 CD3 HD31 109.470 3.000
LPL HD32 CD3 HD31 109.470 3.000
LPL CA1 CM HM1 109.470 3.000
LPL CA1 CM HM2 109.470 3.000
LPL CA1 CM CH 111.000 3.000
LPL HM1 CM HM2 107.900 3.000
LPL HM1 CM CH 109.470 3.000
LPL HM2 CM CH 109.470 3.000
LPL CM CH HH 108.340 3.000
LPL CM CH OH 109.470 3.000
LPL CM CH CA 111.000 3.000
LPL HH CH OH 109.470 3.000
LPL HH CH CA 108.340 3.000
LPL OH CH CA 109.470 3.000
LPL CH OH HO 109.470 3.000
LPL CH CA HA 108.340 3.000
LPL CH CA N 109.470 3.000
LPL CH CA CB 111.000 3.000
LPL HA CA N 109.470 3.000
LPL HA CA CB 108.340 3.000
LPL N CA CB 109.470 3.000
LPL CA N H2 120.000 3.000
LPL CA N H 120.000 3.000
LPL H2 N H 120.000 3.000
LPL CA CB HB2 109.470 3.000
LPL CA CB HB3 109.470 3.000
LPL CA CB CG 111.000 3.000
LPL HB2 CB HB3 107.900 3.000
LPL HB2 CB CG 109.470 3.000
LPL HB3 CB CG 109.470 3.000
LPL CB CG HG 108.340 3.000
LPL CB CG CD2 111.000 3.000
LPL CB CG CD1 111.000 3.000
LPL HG CG CD2 108.340 3.000
LPL HG CG CD1 108.340 3.000
LPL CD2 CG CD1 111.000 3.000
LPL CG CD2 HD23 109.470 3.000
LPL CG CD2 HD22 109.470 3.000
LPL CG CD2 HD21 109.470 3.000
LPL HD23 CD2 HD22 109.470 3.000
LPL HD23 CD2 HD21 109.470 3.000
LPL HD22 CD2 HD21 109.470 3.000
LPL CG CD1 HD13 109.470 3.000
LPL CG CD1 HD12 109.470 3.000
LPL CG CD1 HD11 109.470 3.000
LPL HD13 CD1 HD12 109.470 3.000
LPL HD13 CD1 HD11 109.470 3.000
LPL HD12 CD1 HD11 109.470 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
LPL var_1 OXT C CA1 CM 144.426 20.000 3
LPL var_2 C CA1 CB1 CG1 173.946 20.000 3
LPL var_3 CA1 CB1 CG1 CD3 176.463 20.000 3
LPL var_4 CB1 CG1 CD4 HD41 -54.053 20.000 3
LPL var_5 CB1 CG1 CD3 HD31 179.994 20.000 3
LPL var_6 C CA1 CM CH -59.959 20.000 3
LPL var_7 CA1 CM CH CA 179.995 20.000 3
LPL var_8 CM CH OH HO -59.958 20.000 1
LPL var_9 CM CH CA CB 179.971 20.000 3
LPL var_10 CH CA N H 173.775 20.000 1
LPL var_11 CH CA CB CG 180.000 20.000 3
LPL var_12 CA CB CG CD1 -179.968 20.000 3
LPL var_13 CB CG CD2 HD21 -60.049 20.000 3
LPL var_14 CB CG CD1 HD11 179.985 20.000 3
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
LPL chir_01 CA N CB CH negativ
LPL chir_02 CG CB CD1 CD2 negativ
LPL chir_03 CH CA OH CM negativ
LPL chir_04 CA1 CM CB1 C negativ
LPL chir_05 CG1 CB1 CD3 CD4 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
LPL plan-1 N 0.020
LPL plan-1 CA 0.020
LPL plan-1 H 0.020
LPL plan-1 H2 0.020
LPL plan-2 C 0.020
LPL plan-2 CA1 0.020
LPL plan-2 O 0.020
LPL plan-2 OXT 0.020
# ------------------------------------------------------
|
