
# Blocks to supercede mon_lib_list
# ALPHA2-6 adjust naively (not really tested)
# NH3, 3*END adjust by J.J.Headd with neutron distances
# Other glycosidic links adjust from Monomer Library with removal of torsions
# moved ACID-ASP, ACID-GLU and adjust neutron_value
# moved ACE_C-N
data_comp_synonym_atom_list
loop_
_chem_comp_synonym_atom.comp_id
_chem_comp_synonym_atom.comp_alternative_id
_chem_comp_synonym_atom.atom_id
_chem_comp_synonym_atom.atom_alternative_id
 NDG  .  O1   O1L
 NDG  .  O5   O
 NDG  .  H61  H6C1
 NDG  .  H62  H6C2
 NDG  .  H81  H8C1
 NDG  .  H82  H8C2
 NDG  .  H83  H8C3
 NDG  .  HN2  HA
 NDG  .  HO1  H1L
 NDG  .  HO3  HB
 NDG  .  HO4  HC
 NDG  .  HO6  H6
 TYR  .  HB3  HB1
# new hydrogen names in HEM
 HEM  .  HMA1 HMA
 HEM  .  HMA2 HMAA
 HEM  .  HMA3 HMAB
 HEM  .  HMB1 HMB
 HEM  .  HMB2 HMBA
 HEM  .  HMB3 HMBB
 HEM  .  HMC1 HMC
 HEM  .  HMC2 HMCA
 HEM  .  HMC3 HMCB
 HEM  .  HMD1 HMD
 HEM  .  HMD2 HMDA
 HEM  .  HMD3 HMDB
 HEM  .  HAA1 HAA
 HEM  .  HAA2 HAAA
 HEM  .  HBA1 HBA
 HEM  .  HBA2 HBAA
 HEM  .  HAD1 HAD
 HEM  .  HAD2 HADA
 HEM  .  HBD1 HBD
 HEM  .  HBD2 HBDA
 HEM  .  HBB1 HBB
 HEM  .  HBB2 HBBA
 HEM  .  HBC1 HBC
 HEM  .  HBC2 HBCA
#
data_link_NAG-ASN
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 NAG-ASN  1 C1      2 ND2       single      1.439     .020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 NAG-ASN  1 C1      2 ND2     2 CG      121.000    3.000
 NAG-ASN  1 C1      2 ND2     2 HD21    119.000    3.000
 NAG-ASN  1 O5      1 C1      2 ND2     112.300    3.000
 NAG-ASN  1 C2      1 C1      2 ND2     112.300    3.000
loop_
_chem_link_plane.link_id
_chem_link_plane.plane_id
_chem_link_plane.atom_comp_id
_chem_link_plane.atom_id
_chem_link_plane.dist_esd
 NAG-ASN    plane1    1 C1         .020
 NAG-ASN    plane1    2 ND2        .020
 NAG-ASN    plane1    2 CG         .020
 NAG-ASN    plane1    2 OD1        .020
 NAG-ASN    plane1    2 CB         .020
 NAG-ASN    plane1    2 HD21       .020
loop_
_chem_link_chir.link_id
_chem_link_chir.atom_centre_comp_id
_chem_link_chir.atom_id_centre
_chem_link_chir.atom_1_comp_id
_chem_link_chir.atom_id_1
_chem_link_chir.atom_2_comp_id
_chem_link_chir.atom_id_2
_chem_link_chir.atom_3_comp_id
_chem_link_chir.atom_id_3
_chem_link_chir.volume_sign
 NAG-ASN    1 C1      2 ND2      1 O5      1 C2      positiv
#
data_link_list
loop_
_chem_link.id
_chem_link.comp_id_1
_chem_link.mod_id_1
_chem_link.group_comp_1
_chem_link.comp_id_2
_chem_link.mod_id_2
_chem_link.group_comp_2
_chem_link.name
 ALPHA2-6  .  DEL-HO6  pyranose  .  DEL-O2  pyranose  glycosidic_bond_alpha2-6
 PRE-BETA-TRANS   .    .  peptide BAL  .  .        CA-C-N-CB-CA
 POST-BETA-TRANS  BAL  .  .       .    .  peptide  CB-CA-C-N-CA

data_link_ALPHA2-6
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 ALPHA2-6  1  O6  2  C2  single  1.439  0.020

loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 ALPHA2-6  1  C6  1  O6  2  C2  108.700  3.000
 ALPHA2-6  1  O6  2  C2  2  C1  112.300  3.000
 ALPHA2-6  1  O6  2  C2  2  C3  109.470  3.000
 ALPHA2-6  1  O6  2  C2  2  H1  109.470  3.000

data_mod_5*END
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 5*END  delete  P    .     .  .      0.000
 5*END  delete  O1P  .     .  .      0.000
 5*END  delete  O2P  .     .  .      0.000
 5*END  change  O5*  O5*   .  OH1   -0.212
 5*END  add     .    HO5*  H  HOH1   0.142

loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 5*END  delete  P     n/a  .  .    .
 5*END  delete  O1P   n/a  .  .    .
 5*END  delete  O2P   n/a  .  .    .
 5*END  change  O5*   n/a  .  C5*  START
 5*END  add     HO5*  O5*  .  .    .

loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
_chem_mod_bond.new_value_dist_neutron
 5*END  add  O5*  HO5*  single  0.840  0.020 1.020

loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
 5*END  add  C5*  O5*  HO5*  120.000  3.000

data_mod_3*END
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 3*END  change  O3*  O3*   .  OH1   -0.257
 3*END  add     .    HO3*  H  HOH1   0.156

loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 3*END  change  O3*   C3*  .  .  END
 3*END  add     HO3*  O3*  .  .  .

loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
_chem_mod_bond.new_value_dist_neutron
 3*END  add  O3*  HO3*  single  0.840  0.020 1.020

loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
 3*END  add  C3*  O3*  HO3*  120.000  3.000

loop_
_chem_mod_tor.mod_id
_chem_mod_tor.function
_chem_mod_tor.id
_chem_mod_tor.atom_id_1
_chem_mod_tor.atom_id_2
_chem_mod_tor.atom_id_3
_chem_mod_tor.atom_id_4
_chem_mod_tor.new_value_angle
_chem_mod_tor.new_value_angle_esd
_chem_mod_tor.new_period
 3*END  add  hh  C4*  C3*  O3*  HO3*  0.00  30.0  3

data_link_ALPHA1-2
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 ALPHA1-2  1  O2  2  C1  single  1.439  0.020

loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 ALPHA1-2  1  C2  1  O2  2  C1  108.700  3.000
 ALPHA1-2  1  O2  2  C1  2  O5  112.300  3.000
 ALPHA1-2  1  O2  2  C1  2  C2  109.470  3.000
 ALPHA1-2  1  O2  2  C1  2  H1  109.470  3.000

loop_
_chem_link_chir.link_id
_chem_link_chir.atom_centre_comp_id
_chem_link_chir.atom_id_centre
_chem_link_chir.atom_1_comp_id
_chem_link_chir.atom_id_1
_chem_link_chir.atom_2_comp_id
_chem_link_chir.atom_id_2
_chem_link_chir.atom_3_comp_id
_chem_link_chir.atom_id_3
_chem_link_chir.volume_sign
 ALPHA1-2  2  C1  1  O2  2  O5  2  C2  negativ

data_link_ALPHA1-3
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 ALPHA1-3  1  O3  2  C1  single  1.439  0.020

loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 ALPHA1-3  1  C3  1  O3  2  C1  108.700  3.000
 ALPHA1-3  1  O3  2  C1  2  O5  112.300  3.000
 ALPHA1-3  1  O3  2  C1  2  C2  109.470  3.000
 ALPHA1-3  1  O3  2  C1  2  H1  109.470  3.000

loop_
_chem_link_chir.link_id
_chem_link_chir.atom_centre_comp_id
_chem_link_chir.atom_id_centre
_chem_link_chir.atom_1_comp_id
_chem_link_chir.atom_id_1
_chem_link_chir.atom_2_comp_id
_chem_link_chir.atom_id_2
_chem_link_chir.atom_3_comp_id
_chem_link_chir.atom_id_3
_chem_link_chir.volume_sign
 ALPHA1-3  2  C1  1  O3  2  O5  2  C2  negativ

data_link_ALPHA1-4
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 ALPHA1-4  1  O4  2  C1  single  1.439  0.020

loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 ALPHA1-4  1  C4  1  O4  2  C1  108.700  3.000
 ALPHA1-4  1  O4  2  C1  2  O5  112.300  3.000
 ALPHA1-4  1  O4  2  C1  2  C2  109.470  3.000
 ALPHA1-4  1  O4  2  C1  2  H1  109.470  3.000

loop_
_chem_link_chir.link_id
_chem_link_chir.atom_centre_comp_id
_chem_link_chir.atom_id_centre
_chem_link_chir.atom_1_comp_id
_chem_link_chir.atom_id_1
_chem_link_chir.atom_2_comp_id
_chem_link_chir.atom_id_2
_chem_link_chir.atom_3_comp_id
_chem_link_chir.atom_id_3
_chem_link_chir.volume_sign
 ALPHA1-4  2  C1  1  O4  2  O5  2  C2  negativ

data_link_ALPHA1-6
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 ALPHA1-6  1  O6  2  C1  single  1.439  0.020

loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 ALPHA1-6  1  C6  1  O6  2  C1  108.700  3.000
 ALPHA1-6  1  O6  2  C1  2  O5  112.300  3.000
 ALPHA1-6  1  O6  2  C1  2  C2  109.470  3.000
 ALPHA1-6  1  O6  2  C1  2  H1  109.470  3.000

loop_
_chem_link_chir.link_id
_chem_link_chir.atom_centre_comp_id
_chem_link_chir.atom_id_centre
_chem_link_chir.atom_1_comp_id
_chem_link_chir.atom_id_1
_chem_link_chir.atom_2_comp_id
_chem_link_chir.atom_id_2
_chem_link_chir.atom_3_comp_id
_chem_link_chir.atom_id_3
_chem_link_chir.volume_sign
 ALPHA1-6  2  C1  1  O6  2  O5  2  C2  negativ

data_link_ALPHA2-3
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 ALPHA2-3  2  C2  1 O3  single  1.439  0.020

loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 ALPHA2-3  2  C2  1  O3  1  C1  108.700  3.000
 ALPHA2-3  2  C1  2  C2  1  O3  112.300  3.000

data_link_BETA1-2
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 BETA1-2  1  O2  2  C1  single  1.439  0.020

loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 BETA1-2  1  C2  1  O2  2  C1  108.700  3.000
 BETA1-2  1  O2  2  C1  2  O5  112.300  3.000
 BETA1-2  1  O2  2  C1  2  C2  109.470  3.000
 BETA1-2  1  O2  2  C1  2  H1  109.470  3.000

loop_
_chem_link_chir.link_id
_chem_link_chir.atom_centre_comp_id
_chem_link_chir.atom_id_centre
_chem_link_chir.atom_1_comp_id
_chem_link_chir.atom_id_1
_chem_link_chir.atom_2_comp_id
_chem_link_chir.atom_id_2
_chem_link_chir.atom_3_comp_id
_chem_link_chir.atom_id_3
_chem_link_chir.volume_sign
 BETA1-2  2  C1  1  O2  2  O5  2  C2  positiv

data_link_BETA1-3
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 BETA1-3  1  O3  2  C1  single  1.439  0.020

loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 BETA1-3  1  C3  1  O3  2  C1  108.700  3.000
 BETA1-3  1  O3  2  C1  2  O5  112.300  3.000
 BETA1-3  1  O3  2  C1  2  C2  109.470  3.000
 BETA1-3  1  O3  2  C1  2  H1  109.470  3.000

loop_
_chem_link_chir.link_id
_chem_link_chir.atom_centre_comp_id
_chem_link_chir.atom_id_centre
_chem_link_chir.atom_1_comp_id
_chem_link_chir.atom_id_1
_chem_link_chir.atom_2_comp_id
_chem_link_chir.atom_id_2
_chem_link_chir.atom_3_comp_id
_chem_link_chir.atom_id_3
_chem_link_chir.volume_sign
 BETA1-3  2  C1  1  O3  2  O5  2  C2  positiv

data_link_BETA1-4
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 BETA1-4  1  O4  2  C1  single  1.439  0.020

loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 BETA1-4  1  C4  1  O4  2  C1  108.700  3.000
 BETA1-4  1  O4  2  C1  2  O5  112.300  3.000
 BETA1-4  1  O4  2  C1  2  C2  109.470  3.000
 BETA1-4  1  O4  2  C1  2  H1  109.470  3.000

loop_
_chem_link_chir.link_id
_chem_link_chir.atom_centre_comp_id
_chem_link_chir.atom_id_centre
_chem_link_chir.atom_1_comp_id
_chem_link_chir.atom_id_1
_chem_link_chir.atom_2_comp_id
_chem_link_chir.atom_id_2
_chem_link_chir.atom_3_comp_id
_chem_link_chir.atom_id_3
_chem_link_chir.volume_sign
 BETA1-4  2  C1  1  O4  2  O5  2  C2  positiv

data_link_BETA1-6
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 BETA1-6  1  O6  2  C1  single  1.439  0.020

loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 BETA1-6  1  C6  1  O6  2  C1  108.700  3.000
 BETA1-6  1  O6  2  C1  2  O5  112.300  3.000
 BETA1-6  1  O6  2  C1  2  C2  109.470  3.000
 BETA1-6  1  O6  2  C1  2  H1  109.470  3.000

loop_
_chem_link_chir.link_id
_chem_link_chir.atom_centre_comp_id
_chem_link_chir.atom_id_centre
_chem_link_chir.atom_1_comp_id
_chem_link_chir.atom_id_1
_chem_link_chir.atom_2_comp_id
_chem_link_chir.atom_id_2
_chem_link_chir.atom_3_comp_id
_chem_link_chir.atom_id_3
_chem_link_chir.volume_sign
 BETA1-6  2  C1  1  O6  2  O5  2  C2  positiv

data_link_BETA2-3
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 BETA2-3  1  C2  2  O3  single  1.439  0.020

loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 BETA2-3  1  C2  2  O3  2  C1  108.700  3.000
 BETA2-3  1  C1  1  C2  2  O3  112.300  3.000
#
data_mod_COOH
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 COOH      change   C      C      .    C       0.340
 COOH      change   O      O      .    OC     -0.350
 COOH      add      .      OXT    O    OC     -0.350
 COOH      add      .      HXT    H    HOH1    0.250
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 COOH      add      OXT    C      .        .      END
 COOH      change   C      n/a    .        OXT    .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
_chem_mod_bond.new_value_dist_neutron
 COOH      change   C       O         double       1.185    0.020 1.185
 COOH      add      C       OXT       single       1.330    0.020 1.330
 COOH      add      OXT     HXT       single       0.948    0.020 1.020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
 COOH      change   CA      C       O       118.600    3.000
 COOH      add      CA      C       OXT     118.600    3.000
 COOH      add      O       C       OXT     122.800    3.000
 COOH      add      C       OXT     HXT     108.000    3.000
loop_
_chem_mod_tor.mod_id
_chem_mod_tor.function
_chem_mod_tor.id
_chem_mod_tor.atom_id_1
_chem_mod_tor.atom_id_2
_chem_mod_tor.atom_id_3
_chem_mod_tor.atom_id_4
_chem_mod_tor.new_value_angle
_chem_mod_tor.new_value_angle_esd
_chem_mod_tor.new_period
 COOH      add      psi      N      CA     C      OXT     160.00  30.0 2
 COOH      add      psi      O      C      OXT    HXT       0.00  30.0 0
loop_
_chem_mod_plane_atom.mod_id
_chem_mod_plane_atom.function
_chem_mod_plane_atom.plane_id
_chem_mod_plane_atom.atom_id
_chem_mod_plane_atom.new_dist_esd
 COOH        add       oxt      C         0.020
 COOH        add       oxt      CA        0.020
 COOH        add       oxt      O         0.020
 COOH        add       oxt      OXT       0.020
 COOH        add       oxt      HXT       0.020
#
data_mod_ACID-ASP
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 ACID-ASP      change   CG     CG     .    C       0.340
 ACID-ASP      change   OD1    OD1    .    OC     -0.350
 ACID-ASP      change   OD2    OD2    .    OC     -0.350
 ACID-ASP      add      .      HD2    H    HOH1    0.250
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
_chem_mod_bond.new_value_dist_neutron
 ACID-ASP      change   CG      OD1       double       1.185    0.020 1.185
 ACID-ASP      change   CG      OD2       single       1.330    0.020 1.330
 ACID-ASP      add      OD2     HD2       single       0.948    0.020 1.020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
 ACID-ASP      add      CG      OD2     HD2     108.320    3.000
loop_
_chem_mod_tor.mod_id
_chem_mod_tor.function
_chem_mod_tor.id
_chem_mod_tor.atom_id_1
_chem_mod_tor.atom_id_2
_chem_mod_tor.atom_id_3
_chem_mod_tor.atom_id_4
_chem_mod_tor.new_value_angle
_chem_mod_tor.new_value_angle_esd
_chem_mod_tor.new_period
 ACID-ASP      add      psi      CB     CG     OD2    HD2     180.00  30.0 0
loop_
_chem_mod_plane_atom.mod_id
_chem_mod_plane_atom.function
_chem_mod_plane_atom.plane_id
_chem_mod_plane_atom.atom_id
_chem_mod_plane_atom.new_dist_esd
 ACID-ASP        add       cooh      CB        0.020
 ACID-ASP        add       cooh      CG        0.020
 ACID-ASP        add       cooh      OD1       0.020
 ACID-ASP        add       cooh      OD2       0.020
 ACID-ASP        add       cooh      HD2       0.020
#
data_mod_ACID-GLU
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 ACID-GLU      change   CD     CD     .    C       0.340
 ACID-GLU      change   OE1    OE1    .    OC     -0.350
 ACID-GLU      change   OE2    OE2    .    OC     -0.350
 ACID-GLU      add      .      HE2    H    HOH1    0.250
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
_chem_mod_bond.new_value_dist_neutron
 ACID-GLU      change   CD      OE1       double       1.185    0.020 1.185
 ACID-GLU      change   CD      OE2       single       1.330    0.020 1.330
 ACID-GLU      add      OE2     HE2       single       0.948    0.020 1.020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
 ACID-GLU      add      CD      OE2     HE2     108.320    3.000
loop_
_chem_mod_tor.mod_id
_chem_mod_tor.function
_chem_mod_tor.id
_chem_mod_tor.atom_id_1
_chem_mod_tor.atom_id_2
_chem_mod_tor.atom_id_3
_chem_mod_tor.atom_id_4
_chem_mod_tor.new_value_angle
_chem_mod_tor.new_value_angle_esd
_chem_mod_tor.new_period
 ACID-GLU      add      psi      CG     CD     OE2    HE2     180.00  30.0 0
loop_
_chem_mod_plane_atom.mod_id
_chem_mod_plane_atom.function
_chem_mod_plane_atom.plane_id
_chem_mod_plane_atom.atom_id
_chem_mod_plane_atom.new_dist_esd
 ACID-GLU        add       cooh      CG        0.020
 ACID-GLU        add       cooh      CD        0.020
 ACID-GLU        add       cooh      OE1       0.020
 ACID-GLU        add       cooh      OE2       0.020
 ACID-GLU        add       cooh      HE2       0.020

#
data_link_ACE_C-N
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 ACE_C-N  1 C       2 N         single       1.329    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 ACE_C-N  1 C       2 N       2 CA      121.700    3.000
 ACE_C-N  1 O       1 C       2 N       123.000    3.000
 ACE_C-N  1 CH3     1 C       2 N       116.200    3.000
 ACE_C-N  1 C       2 N       2 H       124.300    3.000
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
 ACE_C-N  omega    1 CH3    1 C      2 N      2 CA      180.00   5.0 1
 ACE_C-N  phi      1 C      2 N      2 CA     2 C        60.00  20.0 3
loop_
_chem_link_plane.link_id
_chem_link_plane.plane_id
_chem_link_plane.atom_comp_id
_chem_link_plane.atom_id
_chem_link_plane.dist_esd
 ACE_C-N    plane1    1 CH3        .020
 ACE_C-N    plane1    1 C          .020
 ACE_C-N    plane1    1 O          .020
 ACE_C-N    plane1    2 N          .020
 ACE_C-N    plane1    2 CA         .020
 ACE_C-N    plane1    2 H          .020
#
data_link_SS
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 SS       1 SG      2 SG        single      2.031    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 SS       1 CB      1 SG      2 SG      104.200    2.100
 SS       1 SG      2 SG      2 CB      104.200    2.100
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.alt_value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
 SS       ss       1 CB     1 SG  2 SG  2 CB   93.0  -86.0        10.0 1
 SS       chi2_1   1 CA     1 CB  1 SG  2 SG   79.0  183.0,-73.0  20.0 1
 SS       chi2_2   1 SG     2 SG  2 CB  2 CA  -79.0 -183.0,73.0   20.0 1
#
data_link_SSRAD
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 SSRAD       1 SG      2 SG        single      2.85    0.020
 loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 SSRAD       1 CB      1 SG      2 SG      104.200    2.100
 SSRAD       1 SG      2 SG      2 CB      104.200    2.100
#
data_mod_NH3
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 NH3      change   N      N      .    NT3    -0.200
 NH3      add      .      H1     H    HNT3    0.100
 NH3      add      .      H2     H    HNT3    0.100
 NH3      add      .      H3     H    HNT3    0.100
 NH3      delete   H      .      .    .        .
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 NH3      change   N      n/a    .        CA     START
 NH3      add      H1     N      .        .      .
 NH3      add      H2     N      .        .      .
 NH3      add      H3     N      .        .      .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
_chem_mod_bond.new_value_dist_neutron
 NH3      add      N       H1        single       0.890    0.020 1.040
 NH3      add      N       H2        single       0.890    0.020 1.040
 NH3      add      N       H3        single       0.890    0.020 1.040
 NH3      change   N       CA        single       1.491    0.021 1.491
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
 NH3      add      H2      N       H3      109.470    3.000
 NH3      add      H3      N       CA      109.470    3.000
 NH3      add      H2      N       CA      109.470    3.000
 NH3      add      H1      N       H2      109.470    3.000
 NH3      add      H1      N       H3      109.470    3.000
 NH3      add      H1      N       CA      109.470    3.000
#
data_mod_NH1
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 NH1      change   N      N      .    NH1     0.000
 NH1      add      .      HN     H    HNH1    0.000
 loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 NH1      change   N      n/a    .        CA     START
 NH1      add      HN     N      .        .      .
  loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
_chem_mod_bond.new_value_dist_neutron
 NH1      add      N       HN        single       0.960    0.020 1.040
  loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
 NH1      add      HN      N       CA      120.000    3.000
 NH1      add      HN      N       CD      120.000    3.000
#
data_mod_NH1NOTPRO # same as NH1 but without the HN-N-CD angle
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 NH1NOTPRO      change   N      N      .    NH1     0.000
 NH1NOTPRO      add      .      HN     H    HNH1    0.000
 loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 NH1NOTPRO      change   N      n/a    .        CA     START
 NH1NOTPRO      add      HN     N      .        .      .
  loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
_chem_mod_bond.new_value_dist_neutron
 NH1NOTPRO      add      N       HN        single       0.960    0.020 1.040
  loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
 NH1NOTPRO      add      HN      N       CA      120.000    3.000
#
data_mod_NH2
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 NH2      change   N      N       .    NH2    -0.112
 NH2      add      .      HN1     H    HNH2    0.260
 NH2      add      .      HN2     H    HNH2    0.260
 loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 NH2      change   N       n/a    .        CA     START
 NH2      add      HN1     N      .        .      .
 NH2      add      HN2     N      .        .      .
  loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
_chem_mod_bond.new_value_dist_neutron
 NH2      add      N       HN1       single       0.960    0.020 1.040
 NH2      add      N       HN2       single       0.960    0.020 1.040
  loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
 NH2      add      HN1      N       CA      109.470    3.000
 NH2      add      HN2      N       CA      109.470    3.000
 NH2      add      HN1      N       CD      109.470    3.000
 NH2      add      HN2      N       CD      109.470    3.000
 NH2      add      HN1      N       HN2     109.470    3.000
#
data_mod_NH2NOTPRO # same as NH2 but without the HN2-N-CD angle
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 NH2      change   N      N       .    NH2     0.000
 NH2      add      .      HN1     H    HNH2    0.000
 NH2      add      .      HN2     H    HNH2    0.000
 loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 NH2      change   N       n/a    .        CA     START
 NH2      add      HN1     N      .        .      .
 NH2      add      HN2     N      .        .      .
  loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
_chem_mod_bond.new_value_dist_neutron
 NH2      add      N       HN1       single       0.960    0.020 1.040
 NH2      add      N       HN2       single       0.960    0.020 1.040
  loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
 NH2      add      HN1      N       CA      109.470    3.000
 NH2      add      HN2      N       CA      109.470    3.000
 NH2      add      HN1      N       HN2     109.470    3.000
#
#
data_mod_NH2N
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 NH2N      change   N      N       .    NH2     0.000
 NH2N      add      .      HN1     H    HNH2    0.000
 NH2N      add      .      HN2     H    HNH2    0.000
 loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 NH2N      change   N       n/a    .        CA     START
 NH2N      add      HN1     N      .        .      .
 NH2N      add      HN2     N      .        .      .
  loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
_chem_mod_bond.new_value_dist_neutron
 NH2N      add      N       HN1       single       0.960    0.020 1.040
 NH2N      add      N       HN2       single       0.960    0.020 1.040
  loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
 NH2N      add      HN1      N       CA      109.470    3.000
 NH2N      add      HN2      N       CN      109.470    3.000
 NH2N      add      HN1      N       HN2     109.470    3.000
#
data_mod_CF-CBH
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 CF-CBH      add      .      HBC    H    H     0.0000
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
 CF-CBH      add      CB       HBC       single       1.    0.020
#
data_mod_CF-COH
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 CF-COH      add      .      HC    H    H     0.0000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 CF-COH      add      HC    C      .        .      END
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
 CF-COH      add      C       HC       single       1.    0.020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
 CF-COH      add      CA      C       HC     121.000    3.000
loop_
_chem_mod_tor.mod_id
_chem_mod_tor.function
_chem_mod_tor.id
_chem_mod_tor.atom_id_1
_chem_mod_tor.atom_id_2
_chem_mod_tor.atom_id_3
_chem_mod_tor.atom_id_4
_chem_mod_tor.new_value_angle
_chem_mod_tor.new_value_angle_esd
_chem_mod_tor.new_period
 CF-COH      add      psi      N      CA     C      HC     160.00  30.0 2
loop_
_chem_mod_plane_atom.mod_id
_chem_mod_plane_atom.function
_chem_mod_plane_atom.plane_id
_chem_mod_plane_atom.atom_id
_chem_mod_plane_atom.new_dist_esd
 CF-COH        add       oxt      C         0.020
 CF-COH        add       oxt      CA        0.020
 CF-COH        add       oxt      O         0.020
 CF-COH        add       oxt      HC        0.020
#
data_link_PEPTIDE-PLANE
#
loop_
_chem_link_plane.link_id
_chem_link_plane.plane_id
_chem_link_plane.atom_comp_id
_chem_link_plane.atom_id
_chem_link_plane.dist_esd
 PEPTIDE-PLANE    plane1    1 CA         .020
 PEPTIDE-PLANE    plane1    1 C          .020
 PEPTIDE-PLANE    plane1    1 O          .020
 PEPTIDE-PLANE    plane1    2 N          .020
 PEPTIDE-PLANE    plane1    2 CA         .020
#
data_link_PRE-BETA-TRANS
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 PRE-BETA-TRANS    1 C       2 N         single       1.33400760678    0.014
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 PRE-BETA-TRANS    1 O       1 C       2 N       122.6653721    1.600
 PRE-BETA-TRANS    1 CA      1 C       2 N       115.72419265    2.000
 PRE-BETA-TRANS    1 C       2 N       2 H       124.3    3.000
 PRE-BETA-TRANS    1 C       2 N       2 CB      122.65660647    1.800
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
 PRE-BETA-TRANS    psi      1 N      1 CA   1 C      2 N     160.00  30.0 2
 PRE-BETA-TRANS    omega    1 CA     1 C    2 N      2 CB    180.00   5.0 0
 # PRE-BETA-TRANS    phi      1 C      2 N    2 CB     2 CA     60.00  20.0 3
loop_
_chem_link_plane.link_id
_chem_link_plane.plane_id
_chem_link_plane.atom_comp_id
_chem_link_plane.atom_id
_chem_link_plane.dist_esd
 PRE-BETA-TRANS      plane1    1 CA        0.020
 PRE-BETA-TRANS      plane1    1 C         0.020
 PRE-BETA-TRANS      plane1    1 O         0.020
 PRE-BETA-TRANS      plane1    2 N         0.020
 PRE-BETA-TRANS      plane2    1 C         0.020
 PRE-BETA-TRANS      plane2    2 N         0.020
 PRE-BETA-TRANS      plane2    2 CB        0.020
 PRE-BETA-TRANS      plane2    2 H         0.020
#
data_link_POST-BETA-TRANS
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 POST-BETA-TRANS    1 C       2 N         single       1.34296580218    0.014
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 POST-BETA-TRANS    1 O       1 C       2 N       121.31193666    1.600
 POST-BETA-TRANS    1 CA      1 C       2 N       115.9381203    2.000
 POST-BETA-TRANS    1 C       2 N       2 H       124.3    3.000
 POST-BETA-TRANS    1 C       2 N       2 CA      120.8154213    1.800
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
 # POST-BETA-TRANS    psi      1 CB      1 CA     1 C      2 N  160.00  30.0 2
 POST-BETA-TRANS    omega    1 CA     1 C      2 N      2 CA 180.00   5.0 0
 POST-BETA-TRANS    phi      1 C      2 N      2 CA     2 C   60.00  20.0 3
loop_
_chem_link_plane.link_id
_chem_link_plane.plane_id
_chem_link_plane.atom_comp_id
_chem_link_plane.atom_id
_chem_link_plane.dist_esd
 POST-BETA-TRANS      plane1    1 CA        0.020
 POST-BETA-TRANS      plane1    1 C         0.020
 POST-BETA-TRANS      plane1    1 O         0.020
 POST-BETA-TRANS      plane1    2 N         0.020
 POST-BETA-TRANS      plane2    1 C         0.020
 POST-BETA-TRANS      plane2    2 N         0.020
 POST-BETA-TRANS      plane2    2 CA        0.020
 POST-BETA-TRANS      plane2    2 H         0.020
