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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
CAL CAL '5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISO' non-polymer 50 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CAL
#
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
CAL OXT O OC -0.500 0.000 0.000 0.000
CAL C C C 0.000 -0.645 -0.765 0.751
CAL O O OC -0.500 -0.349 -1.979 0.811
CAL CA2 C CH1 0.000 -1.778 -0.225 1.586
CAL HA2 H H 0.000 -1.640 0.854 1.737
CAL CB2 C CH2 0.000 -1.794 -0.931 2.942
CAL HB21 H H 0.000 -0.812 -0.841 3.411
CAL HB22 H H 0.000 -2.033 -1.987 2.800
CAL CG2 C CH1 0.000 -2.851 -0.283 3.841
CAL HG2 H H 0.000 -3.823 -0.292 3.328
CAL CD4 C CH3 0.000 -2.447 1.160 4.144
CAL HD43 H H 0.000 -2.446 1.723 3.246
CAL HD42 H H 0.000 -3.137 1.585 4.826
CAL HD41 H H 0.000 -1.477 1.174 4.569
CAL CD3 C CH3 0.000 -2.957 -1.069 5.149
CAL HD33 H H 0.000 -3.237 -2.069 4.940
CAL HD32 H H 0.000 -2.020 -1.061 5.644
CAL HD31 H H 0.000 -3.688 -0.621 5.773
CAL CM C CH2 0.000 -3.104 -0.472 0.864
CAL HM1 H H 0.000 -3.925 -0.080 1.469
CAL HM2 H H 0.000 -3.243 -1.545 0.717
CAL CH C CH1 0.000 -3.088 0.233 -0.493
CAL HH H H 0.000 -2.261 -0.162 -1.101
CAL OH O OH1 0.000 -2.907 1.637 -0.296
CAL HO H H 0.000 -3.634 1.983 0.238
CAL CA C CH1 0.000 -4.413 -0.014 -1.213
CAL HA H H 0.000 -4.552 -1.094 -1.364
CAL N N NH2 0.000 -5.517 0.513 -0.400
CAL H2 H H 0.000 -5.342 0.872 0.531
CAL H H H 0.000 -6.463 0.520 -0.765
CAL CB C CH2 0.000 -4.397 0.692 -2.569
CAL HB2 H H 0.000 -3.574 0.300 -3.172
CAL HB3 H H 0.000 -4.258 1.764 -2.419
CAL CG C CH1 0.000 -5.722 0.444 -3.290
CAL HG H H 0.000 -6.549 0.838 -2.682
CAL CD2 C CH2 0.000 -5.916 -1.059 -3.500
CAL HD23 H H 0.000 -5.926 -1.562 -2.531
CAL HD22 H H 0.000 -5.093 -1.450 -4.103
CAL CE2 C CH2 0.000 -7.243 -1.307 -4.221
CAL HE23 H H 0.000 -8.064 -0.917 -3.616
CAL HE22 H H 0.000 -7.380 -2.380 -4.370
CAL CZ C CH2 0.000 -7.226 -0.601 -5.578
CAL HZ2 H H 0.000 -8.173 -0.779 -6.093
CAL HZ3 H H 0.000 -6.405 -0.993 -6.183
CAL CE1 C CH2 0.000 -7.032 0.902 -5.368
CAL HE12 H H 0.000 -7.855 1.293 -4.766
CAL HE13 H H 0.000 -7.021 1.406 -6.337
CAL CD1 C CH2 0.000 -5.706 1.150 -4.647
CAL HD13 H H 0.000 -5.569 2.223 -4.498
CAL HD12 H H 0.000 -4.886 0.759 -5.252
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
CAL OXT n/a C START
CAL C OXT CA2 .
CAL O C . .
CAL CA2 C CM .
CAL HA2 CA2 . .
CAL CB2 CA2 CG2 .
CAL HB21 CB2 . .
CAL HB22 CB2 . .
CAL CG2 CB2 CD3 .
CAL HG2 CG2 . .
CAL CD4 CG2 HD41 .
CAL HD43 CD4 . .
CAL HD42 CD4 . .
CAL HD41 CD4 . .
CAL CD3 CG2 HD31 .
CAL HD33 CD3 . .
CAL HD32 CD3 . .
CAL HD31 CD3 . .
CAL CM CA2 CH .
CAL HM1 CM . .
CAL HM2 CM . .
CAL CH CM CA .
CAL HH CH . .
CAL OH CH HO .
CAL HO OH . .
CAL CA CH CB .
CAL HA CA . .
CAL N CA H .
CAL H2 N . .
CAL H N . .
CAL CB CA CG .
CAL HB2 CB . .
CAL HB3 CB . .
CAL CG CB CD2 .
CAL HG CG . .
CAL CD2 CG CE2 .
CAL HD23 CD2 . .
CAL HD22 CD2 . .
CAL CE2 CD2 CZ .
CAL HE23 CE2 . .
CAL HE22 CE2 . .
CAL CZ CE2 CE1 .
CAL HZ2 CZ . .
CAL HZ3 CZ . .
CAL CE1 CZ CD1 .
CAL HE12 CE1 . .
CAL HE13 CE1 . .
CAL CD1 CE1 HD12 .
CAL HD13 CD1 . .
CAL HD12 CD1 . END
CAL CG CD1 . ADD
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
CAL N CA single 1.450 0.020
CAL H N single 1.010 0.020
CAL H2 N single 1.010 0.020
CAL CB CA single 1.524 0.020
CAL CA CH single 1.524 0.020
CAL HA CA single 1.099 0.020
CAL CG CB single 1.524 0.020
CAL HB2 CB single 1.092 0.020
CAL HB3 CB single 1.092 0.020
CAL CG CD1 single 1.524 0.020
CAL CD2 CG single 1.524 0.020
CAL HG CG single 1.099 0.020
CAL CD1 CE1 single 1.524 0.020
CAL HD12 CD1 single 1.092 0.020
CAL HD13 CD1 single 1.092 0.020
CAL CE2 CD2 single 1.524 0.020
CAL HD23 CD2 single 1.092 0.020
CAL HD22 CD2 single 1.092 0.020
CAL CE1 CZ single 1.524 0.020
CAL HE12 CE1 single 1.092 0.020
CAL HE13 CE1 single 1.092 0.020
CAL CZ CE2 single 1.524 0.020
CAL HE23 CE2 single 1.092 0.020
CAL HE22 CE2 single 1.092 0.020
CAL HZ2 CZ single 1.092 0.020
CAL HZ3 CZ single 1.092 0.020
CAL OH CH single 1.432 0.020
CAL CH CM single 1.524 0.020
CAL HH CH single 1.099 0.020
CAL HO OH single 0.967 0.020
CAL CM CA2 single 1.524 0.020
CAL HM1 CM single 1.092 0.020
CAL HM2 CM single 1.092 0.020
CAL CB2 CA2 single 1.524 0.020
CAL CA2 C single 1.500 0.020
CAL HA2 CA2 single 1.099 0.020
CAL CG2 CB2 single 1.524 0.020
CAL HB21 CB2 single 1.092 0.020
CAL HB22 CB2 single 1.092 0.020
CAL CD3 CG2 single 1.524 0.020
CAL CD4 CG2 single 1.524 0.020
CAL HG2 CG2 single 1.099 0.020
CAL HD31 CD3 single 1.059 0.020
CAL HD32 CD3 single 1.059 0.020
CAL HD33 CD3 single 1.059 0.020
CAL HD41 CD4 single 1.059 0.020
CAL HD42 CD4 single 1.059 0.020
CAL HD43 CD4 single 1.059 0.020
CAL O C deloc 1.250 0.020
CAL 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
CAL OXT C O 123.000 3.000
CAL OXT C CA2 118.500 3.000
CAL O C CA2 118.500 3.000
CAL C CA2 HA2 108.810 3.000
CAL C CA2 CB2 109.470 3.000
CAL C CA2 CM 109.470 3.000
CAL HA2 CA2 CB2 108.340 3.000
CAL HA2 CA2 CM 108.340 3.000
CAL CB2 CA2 CM 109.470 3.000
CAL CA2 CB2 HB21 109.470 3.000
CAL CA2 CB2 HB22 109.470 3.000
CAL CA2 CB2 CG2 111.000 3.000
CAL HB21 CB2 HB22 107.900 3.000
CAL HB21 CB2 CG2 109.470 3.000
CAL HB22 CB2 CG2 109.470 3.000
CAL CB2 CG2 HG2 108.340 3.000
CAL CB2 CG2 CD4 111.000 3.000
CAL CB2 CG2 CD3 111.000 3.000
CAL HG2 CG2 CD4 108.340 3.000
CAL HG2 CG2 CD3 108.340 3.000
CAL CD4 CG2 CD3 111.000 3.000
CAL CG2 CD4 HD43 109.470 3.000
CAL CG2 CD4 HD42 109.470 3.000
CAL CG2 CD4 HD41 109.470 3.000
CAL HD43 CD4 HD42 109.470 3.000
CAL HD43 CD4 HD41 109.470 3.000
CAL HD42 CD4 HD41 109.470 3.000
CAL CG2 CD3 HD33 109.470 3.000
CAL CG2 CD3 HD32 109.470 3.000
CAL CG2 CD3 HD31 109.470 3.000
CAL HD33 CD3 HD32 109.470 3.000
CAL HD33 CD3 HD31 109.470 3.000
CAL HD32 CD3 HD31 109.470 3.000
CAL CA2 CM HM1 109.470 3.000
CAL CA2 CM HM2 109.470 3.000
CAL CA2 CM CH 111.000 3.000
CAL HM1 CM HM2 107.900 3.000
CAL HM1 CM CH 109.470 3.000
CAL HM2 CM CH 109.470 3.000
CAL CM CH HH 108.340 3.000
CAL CM CH OH 109.470 3.000
CAL CM CH CA 111.000 3.000
CAL HH CH OH 109.470 3.000
CAL HH CH CA 108.340 3.000
CAL OH CH CA 109.470 3.000
CAL CH OH HO 109.470 3.000
CAL CH CA HA 108.340 3.000
CAL CH CA N 109.470 3.000
CAL CH CA CB 111.000 3.000
CAL HA CA N 109.470 3.000
CAL HA CA CB 108.340 3.000
CAL N CA CB 109.470 3.000
CAL CA N H2 120.000 3.000
CAL CA N H 120.000 3.000
CAL H2 N H 120.000 3.000
CAL CA CB HB2 109.470 3.000
CAL CA CB HB3 109.470 3.000
CAL CA CB CG 111.000 3.000
CAL HB2 CB HB3 107.900 3.000
CAL HB2 CB CG 109.470 3.000
CAL HB3 CB CG 109.470 3.000
CAL CB CG HG 108.340 3.000
CAL CB CG CD2 109.470 3.000
CAL CB CG CD1 109.470 3.000
CAL HG CG CD2 108.340 3.000
CAL HG CG CD1 108.340 3.000
CAL CD2 CG CD1 109.470 3.000
CAL CG CD2 HD23 109.470 3.000
CAL CG CD2 HD22 109.470 3.000
CAL CG CD2 CE2 111.000 3.000
CAL HD23 CD2 HD22 107.900 3.000
CAL HD23 CD2 CE2 109.470 3.000
CAL HD22 CD2 CE2 109.470 3.000
CAL CD2 CE2 HE23 109.470 3.000
CAL CD2 CE2 HE22 109.470 3.000
CAL CD2 CE2 CZ 111.000 3.000
CAL HE23 CE2 HE22 107.900 3.000
CAL HE23 CE2 CZ 109.470 3.000
CAL HE22 CE2 CZ 109.470 3.000
CAL CE2 CZ HZ2 109.470 3.000
CAL CE2 CZ HZ3 109.470 3.000
CAL CE2 CZ CE1 111.000 3.000
CAL HZ2 CZ HZ3 107.900 3.000
CAL HZ2 CZ CE1 109.470 3.000
CAL HZ3 CZ CE1 109.470 3.000
CAL CZ CE1 HE12 109.470 3.000
CAL CZ CE1 HE13 109.470 3.000
CAL CZ CE1 CD1 111.000 3.000
CAL HE12 CE1 HE13 107.900 3.000
CAL HE12 CE1 CD1 109.470 3.000
CAL HE13 CE1 CD1 109.470 3.000
CAL CE1 CD1 HD13 109.470 3.000
CAL CE1 CD1 HD12 109.470 3.000
CAL CE1 CD1 CG 111.000 3.000
CAL HD13 CD1 HD12 107.900 3.000
CAL HD13 CD1 CG 109.470 3.000
CAL HD12 CD1 CG 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
CAL var_1 OXT C CA2 CM 96.685 20.000 3
CAL var_2 C CA2 CB2 CG2 174.169 20.000 3
CAL var_3 CA2 CB2 CG2 CD3 174.847 20.000 3
CAL var_4 CB2 CG2 CD4 HD41 -55.614 20.000 3
CAL var_5 CB2 CG2 CD3 HD31 179.985 20.000 3
CAL var_6 C CA2 CM CH -59.867 20.000 3
CAL var_7 CA2 CM CH CA -179.992 20.000 3
CAL var_8 CM CH OH HO -60.026 20.000 1
CAL var_9 CM CH CA CB 179.944 20.000 3
CAL var_10 CH CA N H 173.829 20.000 1
CAL var_11 CH CA CB CG 179.965 20.000 3
CAL var_12 CA CB CG CD2 -59.988 20.000 3
CAL var_13 CB CG CD1 CE1 180.000 20.000 3
CAL var_14 CB CG CD2 CE2 180.000 20.000 3
CAL var_15 CG CD2 CE2 CZ 60.000 20.000 3
CAL var_16 CD2 CE2 CZ CE1 -60.000 20.000 3
CAL var_17 CE2 CZ CE1 CD1 60.000 20.000 3
CAL var_18 CZ CE1 CD1 CG -60.000 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
CAL chir_01 CA N CB CH negativ
CAL chir_02 CG CB CD1 CD2 negativ
CAL chir_03 CH CA OH CM negativ
CAL chir_04 CA2 CM CB2 C negativ
CAL chir_05 CG2 CB2 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
CAL plan-1 N 0.020
CAL plan-1 CA 0.020
CAL plan-1 H 0.020
CAL plan-1 H2 0.020
CAL plan-2 C 0.020
CAL plan-2 CA2 0.020
CAL plan-2 O 0.020
CAL plan-2 OXT 0.020
# ------------------------------------------------------
|
