Non-redundant dataset

A set of 147 protein chains with complete atomic coordinates was used to perform the calculations. This set was selected from the October 1995 release of PDB representative list (Hobohm et al., 1992; Hobohm & Sander, 1994), excluding all the proteins with duplicated or missing atoms, structural gaps, or with a total number of residues lower than 100. All these proteins share a sequence identity below 25% and have been solved by X-ray crystallography with a resolution better than 3.0 Angstroms. The list of this dataset using the PDB chain identifiers is as follows: 

1AAJ_ 01 _
1ADD_ 01 _
1AEP_ 01 _
1ALKA 02 A  B
1AMG_ 01 _
1AMP_ 01 _
1AORA 02 A  B
1AOZA 02 A  B
1ARB_ 01 _
1ASZA 02 A  B
1ATNA 02 A  D
1AZCB 02 A  B
1BABB 04 A  B  C  D
1BBPA 04 A  B  C  D
1BET_ 01 _
1BMTA 02 A  B
1CAUA 02 A  B
1CAUB 02 A  B
1CCR_ 01 _
1CELA 01 A
1CEWI 01 I
1CFB_ 01 _
1CID_ 01 _
1CMCA 02 A  B
1COLA 02 A  B
1CPCA 04 A  B  K  L
1CPCB 04 A  B  K  L
1CRL_ 01 _
1CSN_ 01 _
1CTM_ 01 _
1CTN_ 01 _
1CHMA 02 A  B
1DAAA 02 A  B
1DHR_ 01 _
1DPRA 02 A  B
1DSBA 01 A
1DYNA 02 A  B
1EDE_ 01 _
1EDT_ 01 _
1EFT_ 01 _
1FBAA 04 A  B  C  D
1FCDC 04 A  B  C  D
1FKF_ 01 _
1FNC_ 01 _
1FRUB 06 A  B  C  D  E  F
1GBS_ 01 _
1GHSA 02 A  B
1GKY_ 01 _
1GMFA 02 A  B
1GOF_ 01 _
1GPR_ 01 _
1HDCA 04 A  B  C  D
1HEX_ 01 _
1HFC_ 01 _
1HMY_ 01 _
1HNF_ 01 _
1HSLA 02 A  B
1HTMD 06 A  B  C  D  E  F
1HUCB 02 A  B
1HVD_ 01 _
1IAE_ 01 _
1IAG_ 01 _
1IGP_ 01 _
1KAB_ 01 _
1L92_ 01 _
1LBA_ 01 _
1LKI_ 01 _
1LPE_ 01 _
1LTSA 07 A  C  D  E  F  G  H
1LTSD 07 A  C  D  E  F  G  H
1MSAA 04 A  B  C  D
1NAL1 04 1  2  3  4
1NAR_ 01 _
1NBAA 04 A  B  C  D
1NDH_ 01 _
1NNT_ 01 _
1NPK_ 01 _
1PBE_ 01 _
1PBP_ 01 _
1PCRH 03 H  L  M
1PHP_ 01 _
1PHR_ 01 _
1PMY_ 01 _
1PNE_ 01 _
1POA_ 01 _
1POC_ 01 _
1PPI_ 01 _
1PRCC 04 C  L  M  H
1PRCL 04 C  L  M  H
1PRTC 12 A  B  C  D  E  F  G  H  I  J  K  L
1PRTD 12 A  B  C  D  E  F  G  H  I  J  K  L
1PSPA 02 A  B
1RCB_ 01 _
1RIBA 02 A  B
1RTP1 03 1  2  3
1RVAA 02 A  B
1SACA 05 A  B  C  D  E
1SCUA 04 A  B  D  E
1SCUB 04 A  B  D  E
1SRYA 02 A  B
1STD_ 01 _
1TADC 03 A  B  C
1TCA_ 01 _
1THV_ 01 _
1TIB_ 01 _
1TLCA 02 A  B
1TLK_ 01 _
1TPH1 02 1  2
1TRKA 02 A  B
1TSSA 03 A  B  C
1ULA_ 01 _
1VAAA 03 A  B  P
1XNB_ 01 _
1YPTB 02 A  B
1YTBA 02 A  B
2ACG_ 01 _
2BBKH 04 H  L  J  M
2CPL_ 01 _
2CTC_ 01 _
2CHR_ 01 _
2END_ 01 _
2FCR_ 01 _
2GSTA 02 A  B
2HNQ_ 01 _
2HPDA 02 A  B
2KAUB 09 A  B  C  D  E  F  G  H  I
2KAUC 09 A  B  C  D  E  F  G  H  I
2LIGA 02 A  B
2LIV_ 01 _
2MGE_ 01 _
2OHXA 02 A  B
2PGD_ 02 _  A
2PIA_ 01 _
2RN2_ 01 _
2SAS_ 01 _
2SCPA 02 A  B
2SIL_ 01 _
2SNV_ 01 _
3AAHA 04 A  B  C  D
3MDDA 02 A  B
4BLMA 02 A  B
4ENL_ 01 _
4FXN_ 01 _
5P21_ 01 _
6FABL 02 L  H
6TAA_ 01 _
8ACN_ 01 _


The syntaxis of the list is as follows:

XXXY NN A B C D E
where "XXX" is the PDB identifier of the protein, "Y" is the non-redundant chain ("_" means that the chain has no identifier) , "NN" is the number of protein chains considered in the calculation of the mean force potential and "A B C D E" is the specification of the chain identifiers considered in the calculation.

The calculation was performed on the non-redundant protein chain only (one per protein) but considering all the other heavy atoms of the other chains, if there are any.

Bibliography

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