!doctype html public "-//w3c//dtd html 3.2//en"> CCP4 Program Suite : refmac - dictionary

REFMAC (CCP4: Supported Program)

User's manual for the program refmac version 5.0.*

DICTIONARY

List of standard links and modifications

Following is a list of standard links and modifications, distributed with REFMAC

#
# ---   LIST OF LINKS ---
#
data_link_list
loop_
_chem_link.id
_chem_link.name
_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

SS       SS-bridge                CYS .        .        CYS .        .
MPR-CYS  SS-bridge                MPR .        .        CYS .        .
CYS-MPR  SS-bridge                CYS .        .        MPR .        .
TRANS    default-peptide-link     .   .        peptide  .   .        peptide
PTRANS   default-peptide-link_pro .   .        peptide  PRO .        .
CIS      cis-peptide-link         .   .        peptide  .   .        peptide
PCIS     cis-peptide-link_pro     .   .        peptide  PRO .        .
gap      gap-link                 .   .        .        .   .        .
p        default-DNA/RNA-link     .   .        DNA/RNA  .   .        DNA/RNA
FOR_C-N  bond_FOR-C_=_N-peptide   FOR .        .        .   .        peptide
FOR_C-C  bond_FOR-C_=_C-peptide   .   .        peptide  FOR .        .
FOR-LYZ  bond_FOR-C_=_NZ-LYZ      LYZ .        .        FOR .        .
ACE_C-N  bond_ACE-C_=_N_peptide   ACE .        .        .   .        peptide
AHT-ALA  bond_AHT-N2_=_CB-ALA     AHT .        .        ALA .        .
DFO-NME  bond_DFO-C_=_N-NME       DFO .        .        NME .        .
DFO_C-N  bond_DFO-C_=_N-peptide   DFO .        .        .   .        peptide
DFO_N-C  bond_DFO-N_=_C-peptide   .   .        peptide  DFO .        .       
STA-NME  bond_DFO-C_=_N-NME       DFO .        .        NME .        .
STA_C-N  bond_DFO-C_=_N-peptide   DFO .        .        .   .        peptide
STA_N-C  bond_DFO-N_=_C-peptide   .   .        peptide  DFO .        .       
STA_DFO  bond_STA-C_=_N-DFO       STA .        .        DFO .        .       
DFO_STA  bond_DFO-C_=_N-STA       DFO .        .        STA .        .       
STA_STA  bond_STA-C_=_N-STA       STA .        .        STA .        .       
DFO_DFO  bond_DFO-C_=_N-DFO       DFO .        .        DFO .        .       
IVA_C-N  bond_IVA-C_=_N-peptide   IVA .        .        .   .        peptide
BOC_C-N  bond_BOC-C_=_N-peptide   BOC .        .        .   .        peptide
NME_N-C  bond_NME-N_=_C-peptide   .   .        peptide  NME .        .
LINK_C-N bond_C_=_N               .   .        polymer  .   .        polymer
LINK_CNp bond_C_=_N-peptide       .   .        polymer  .   .        peptide
LINK_CpN bond_C-peptide_=_N       .   .        peptide  .   .        polymer
BETA1-2  glycosidic_bond_beta1-2  .   DEL-HO2  pyranose .   DEL-O1   pyranose
BETA1-3  glycosidic_bond_beta1-3  .   DEL-HO3  pyranose .   DEL-O1   pyranose
BETA2-3  glycosidic_bond_beta1-3  .   DEL-O2   pyranose SIA .        .
BETA1-4  glycosidic_bond_beta1-4  .   DEL-HO4  pyranose .   DEL-O1   pyranose
BETA1-6  glycosidic_bond_beta1-6  .   DEL-HO6  pyranose .   DEL-O1   pyranose
ALPHA1-2 glycosidic_bond_alpha1-2 .   DEL-HO2  pyranose .   DEL-O1   pyranose
ALPHA1-3 glycosidic_bond_alpha1-3 .   DEL-HO3  pyranose .   DEL-O1   pyranose
ALPHA2-3 glycosidic_bond_alpha1-3 .   DEL-O2   pyranose SIA .        .
ALPHA1-4 glycosidic_bond_alpha1-4 .   DEL-HO4  pyranose .   DEL-O1   pyranose
ALPHA1-6 glycosidic_bond_alpha1-6 .   DEL-HO6  pyranose .   DEL-O1   pyranose
MAN-SER  bond_MAN-C1_=_SER-OG     MAN DEL-O1   .        SER .        .
NAG-SER  bond_NAG-C1_=_SER-OG     NAG DEL-O1   .        SER .        .
NAG-THR  bond_NAG-C1_=_THR-OG1    NAG DEL-O1   .        THR .        .
MAN-THR  bond_MAN-C1_=_THR-OG1    MAN DEL-O1   .        THR .        .
NAG-ASN  bond_NAG-C1_=_ASN-ND2    NAG DEL-O1   .        ASN .        .
MAN-ASN  bond_MAN-C1_=_ASN-ND2    MAN DEL-O1   .        ASN .        .
XYS-THR  bond_XYS-C1_=_THR-OG1    XYS XYS-O1   .        THR .        .
XYS-SER  bond_XYS-C1_=_SER-OG     XYS XYS-O1   .        SER .        .
XYS-ASN  bond_XYS-C1_=_ASN-ND2    XYS XYS-O1   .        ASN .        .
ZN-CYS   bond_ZN_=_CYS-SG         ZN  .        .        CYS .        .
FE-CYS   bond_FE_=_CYS-SG         FE  .        .        CYS .        .
SFN-TYR  bond_SFN-S_=_TYR-OH      SFN .        .        TYR .        .
CH2-N2   bond_CH2-CH2_=_Ar-N2     CH2 .        .        .   .        DNA/RNA
DM1-CH2  bond_DM1-N3*_=_CH2-CH2   DM1 .        .        CH2 .        .
CH3-N1   bond_CH3-C_=_Ar-N1       CH3 .        .        .   .        DNA/RNA
CH3-O2*  bond_CH3-C_=-O2*         CH3 .        .        .   .        DNA/RNA
MG-O1P   bond_MG_=-O1P            MG  .        .        .   .        DNA/RNA
MG-O2P   bond_MG_=-O2P            MG  .        .        .   .        DNA/RNA
BR-C5    bond_BR_=-C5             BR  .        .        .   .        DNA/RNA
ILG_CD-N bond_ILG-CD_=N-polymer   ILG .        .        .   .        polymer
ILG_CD-p bond_ILG-CD_=N-peptide   ILG .        .        .   .        peptide
symmetry dummy_link               .   .        .        .   .        .
#
# ---   LIST OF MODIFICATIONS ---
#
data_mod_list
loop_
_chem_mod.id
_chem_mod.name
_chem_mod.comp_id
_chem_mod.group_id
NH3      NH3-terminus                             .        peptide
COO      COO-terminus                             .        peptide
CM-COO   CM-COO-terminus                          .        polymer
5*END    DNA/RNA-5*-terminus                      .        DNA/RNA
3*END    DNA/RNA-3*-terminus                      .        DNA/RNA
p5*END   DNA/RNA-p5*-terminus                     .        DNA/RNA
p3*END   DNA/RNA-p3*-terminus                     .        DNA/RNA
FOR-N    N-terminus_of_formyl                     .        .
FOR-C    C-terminus_of_formyl                     .        .
G-N2     delete_N2_from_guanosine                 .        DNA/RNA
DEL-O1   delete_O1_from_saccharide                .        pyranose
DEL-O2   delete_O2_from_saccharide                .        . 
DEL-HO2  delete_HO2_from_saccharide               .        pyranose
DEL-HO3  delete_HO3_from_saccharide               .        pyranose
DEL-HO4  delete_HO4_from_saccharide               .        pyranose
DEL-HO6  delete_HO6_from_saccharide               .        pyranose
DEL-OXT  delete_OXT_from_peptide                  .        .
SUG-b-L  change_sugar_to_beta_L                   .        pyranose
SUG-a-D  change_sugar_to_alpha_D                  .        pyranose
SUG-b-D  change_sugar_to_beta_D                   .        pyranose
SUG-a-L  change_sugar_to_alpha_L                  .        pyranose
O1MET    O1_metyl_of_sugar                        .        pyranose
S2O4     O4_sulfonyl_of_GAL                       GAL-b-D  .
PEPT-D   change_peptide_to_D                      .        peptide
1MA      N1-metyl_of_adenosine                    .        DNA/RNA
1MG      N1-metyl_of_guanosine                    .        DNA/RNA
2MG      N2-metyl_of_guanosine                    .        DNA/RNA
M2G      N2-dimetyl_of_guanosine                  .        DNA/RNA
O2*MET   O2*_metyl                                .        DNA/RNA
C5MET    C5_metyl                                 .        DNA/RNA
N7MET    N7_metyl                                 .        DNA/RNA
RNA-O2*  delete_O2*_from_RNA                      .        DNA/RNA
XYS-O1   delete_O1_from_XYS                       .        .
B2C      replace_B_to_C                           .        peptide
B2C_D    replace_B_to_C_for_D-peptide             .        peptide
RENAME   change_monomer"s_name                    .        .
TERMINUS chain_terminus_without_modification      .        .