Full wwPDB NMR Structure Validation Report i · N60 S61 L62 R63 F64 L65 F66 E67 G68 Q69 R70 I71 A72 D73 N74 H75 T76 P77 K78 E79 L80 G81 M82 E83 E84 E85 D86 V87 I88 E89 V90 Y91 Q92

Full wwPDB NMR Structure Validation Report i○

Feb 16, 2018 – 05:52 am GMT

PDB ID : 1A5RTitle : STRUCTURE DETERMINATION OF THE SMALL UBIQUITIN-

RELATED MODIFIER SUMO-1, NMR, 10 STRUCTURESAuthors : Bayer, P.; Arndt, A.; Metzger, S.; Mahajan, R.; Melchior, F.; Jaenicke, R.;

Becker, J.Deposited on : 1998-02-18

This is a Full wwPDB NMR Structure Validation Report for a publicly released PDB entry.

We welcome your comments at [email protected] user guide is available at

https://www.wwpdb.org/validation/2017/NMRValidationReportHelpwith specific help available everywhere you see the i○ symbol.

The following versions of software and data (see references i○) were used in the production of this report:

Cyrange : Kirchner and Güntert (2011)NmrClust : Kelley et al. (1996)

MolProbity : 4.02b-467Percentile statistics : 20171227.v01 (using entries in the PDB archive December 27th 2017)

RCI : v_1n_11_5_13_A (Berjanski et al., 2005)PANAV : Wang et al. (2010)

ShiftChecker : trunk30686Ideal geometry (proteins) : Engh & Huber (2001)

Ideal geometry (DNA, RNA) : Parkinson et al. (1996)Validation Pipeline (wwPDB-VP) : trunk30686

https://www.wwpdb.org/validation/2017/NMRValidationReportHelp



https://www.wwpdb.org/validation/2017/NMRValidationReportHelp#references

Page 2 Full wwPDB NMR Structure Validation Report 1A5R

1 Overall quality at a glance i○

The following experimental techniques were used to determine the structure:SOLUTION NMR

The overall completeness of chemical shifts assignment was not calculated.

Percentile scores (ranging between 0-100) for global validation metrics of the entry are shown inthe following graphic. The table shows the number of entries on which the scores are based.

Metric Whole archive(#Entries)

NMR archive(#Entries)

Clashscore 136279 12091Ramachandran outliers 132675 10835

Sidechain outliers 132484 10811

The table below summarises the geometric issues observed across the polymeric chains and theirfit to the experimental data. The red, orange, yellow and green segments indicate the fractionof residues that contain outliers for >=3, 2, 1 and 0 types of geometric quality criteria. A cyansegment indicates the fraction of residues that are not part of the well-defined cores, and a grey seg-ment represents the fraction of residues that are not modelled. The numeric value for each fractionis indicated below the corresponding segment, with a dot representing fractions <=5%

Mol Chain Length Quality of chain

1 A 103

https://www.wwpdb.org/validation/2017/NMRValidationReportHelp#overall_quality


2 Ensemble composition and analysis i○

This entry contains 10 models. Model 1 is the overall representative, medoid model (most similarto other models).

The following residues are included in the computation of the global validation metrics.

Well-defined (core) protein residuesWell-defined core Residue range (total) Backbone RMSD (Å) Medoid model

1 A:21-A:92 (72) 0.36 1

Ill-defined regions of proteins are excluded from the global statistics.

Ligands and non-protein polymers are included in the analysis.

The models can be grouped into 3 clusters and 2 single-model clusters were found.

Cluster number Models1 2, 7, 82 3, 6, 93 1, 4

Single-model clusters 5; 10

https://www.wwpdb.org/validation/2017/NMRValidationReportHelp#ensemble_composition


3 Entry composition i○

There is only 1 type of molecule in this entry. The entry contains 1622 atoms, of which 803 arehydrogens and 0 are deuteriums.

• Molecule 1 is a protein called SUMO-1.

Mol Chain Residues Atoms Trace

1 A 103 Total C H N O S1622 506 803 140 168 5 0

https://www.wwpdb.org/validation/2017/NMRValidationReportHelp#entry_composition


4 Residue-property plots i○

4.1 Average score per residue in the NMR ensemble

These plots are provided for all protein, RNA and DNA chains in the entry. The first graphic is thesame as shown in the summary in section 1 of this report. The second graphic shows the sequencewhere residues are colour-coded according to the number of geometric quality criteria for whichthey contain at least one outlier: green = 0, yellow = 1, orange = 2 and red = 3 or more. Stretchesof 2 or more consecutive residues without any outliers are shown as green connectors. Residueswhich are classified as ill-defined in the NMR ensemble, are shown in cyan with an underlinecolour-coded according to the previous scheme. Residues which were present in the experimentalsample, but not modelled in the final structure are shown in grey.

• Molecule 1: SUMO-1

Chain A:

G-1

S0 M1 S2 D3 Q4 E5 A6 K7 P8 S9 T10

E11

D12

L13

G14

D15

K16

K17

E18

G19

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4.2 Scores per residue for each member of the ensemble

Colouring as in section 4.1 above.

4.2.1 Score per residue for model 1 (medoid)


Chain A:

G-1

S0 M1 S2 D3 Q4 E5 A6 K7 P8 S9 T10

E11

D12

L13

G14

D15

K16

K17

E18

G19

E20

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I22

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L24

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I27

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M40

T41

T42

H43

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Q55

G56

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4.2.2 Score per residue for model 2


Chain A:

https://www.wwpdb.org/validation/2017/NMRValidationReportHelp#residue_plots


G-1

S0 M1 S2 D3 Q4 E5 A6 K7 P8 S9 T10

E11

D12

L13

G14

D15

K16

K17

E18

G19

E20

Y21

I22

K23

L24

K25

V26

I27

G28

Q29

D30

S31

S32

E33

I34

H35

F36

K37

V38

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M40

T41

T42

H43

L44

K45

K46

L47

K48

E49

S50

Y51

C52

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R54

Q55

G56

V57

P58

M59

N60

S61

L62

R63

F64

L65

F66

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G68

Q69

R70

I71

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L80

G81

M82

E83

E84

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I88

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V90

Y91

Q92

E93

Q94

T95

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G97

H98

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T100

V101



Chain A:

G-1

S0 M1 S2 D3 Q4 E5 A6 K7 P8 S9 T10

E11

D12

L13

G14

D15

K16

K17

E18

G19

E20

Y21

I22

K23

L24

K25

V26

I27

D30

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S32

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I34

H35

F36

K37

V38

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K46

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Q53

R54

Q55

G56

V57

P58

S61

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R63

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G68

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R70

I71

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V87

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G97

H98

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T100

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Chain A:

G-1

S0 M1 S2 D3 Q4 E5 A6 K7 P8 S9 T10

E11

D12

L13

G14

D15

K16

K17

E18

G19

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Y21

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I27

D30

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Chain A:

G-1

S0 M1 S2 D3 Q4 E5 A6 K7 P8 S9 T10

E11

D12

L13

G14

D15

K16

K17

E18

G19

E20

Y21

I22

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L24

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V26

D30

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T100

V101




Chain A:G-

1S0 M1 S2 D3 Q4 E5 A6 K7 P8 S9 T1

0E1

1D1

2L1

3G1

4D1

5K1

6K1

7E1

8G1

9E2

0Y2

1I2

2K2

3L2

4K2

5V2

6I2

7

D30

S31

S32

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I34

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Chain A:

G-1

S0 M1 S2 D3 Q4 E5 A6 K7 P8 S9 T10

E11

D12

L13

G14

D15

K16

K17

E18

G19

E20

Y21

I22

K23

L24

K25

V26

I27

G28

Q29

D30

S31

S32

E33

I34

H35

F36

K37

V38

K39

M40

T41

T42

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K46

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Y51

C52

Q53

R54

Q55

G56

V57

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N60

S61

L62

R63

F64

L65

F66

E67

G68

Q69

R70

I71

A72

D73

N74

H75

T76

P77

K78

E79

L80

G81

M82

E83

E84

E85

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V87

I88

E89

V90

Y91

Q92

E93

Q94

T95

G96

G97

H98

S99

T100

V101



Chain A:

G-1

S0 M1 S2 D3 Q4 E5 A6 K7 P8 S9 T10

E11

D12

L13

G14

D15

K16

K17

E18

G19

E20

Y21

I22

K23

L24

K25

V26

I27

D30

S31

S32

E33

I34

H35

F36

K37

V38

K39

M40

T41

T42

H43

L44

K45

K46

L47

K48

E49

S50

Y51

C52

G56

V57

P58

M59

N60

S61

L62

R63

F64

L65

F66

E67

G68

Q69

R70

I71

A72

D73

N74

H75

T76

P77

K78

E79

L80

G81

M82

E83

E84

E85

D86

V87

I88

E89

V90

Y91

Q92

E93

Q94

T95

G96

G97

H98

S99

T100

V101



Chain A:

G-1

S0 M1 S2 D3 Q4 E5 A6 K7 P8 S9 T10

E11

D12

L13

G14

D15

K16

K17

E18

G19

E20

Y21

I22

K23

L24

K25

V26

Q29

D30

S31

S32

E33

I34

H35

F36

K37

V38

K39

M40

T41

T42

H43

L44

K45

K46

L47

K48

E49

S50

Y51

C52

Q53

R54

Q55

G56

V57

P58

M59

N60

S61

L62

R63

F64

L65

F66

E67

G68

Q69

R70

I71

A72

D73

N74

H75

T76

P77

K78

E79

L80

E83

E84

E85

D86

V87

I88

E89

V90

Y91

Q92

E93

Q94

T95

G96

G97

H98

S99

T100

V101




Chain A:

G-1

S0 M1 S2 D3 Q4 E5 A6 K7 P8 S9 T10

E11

D12

L13

G14

D15

K16

K17

E18

G19

E20

Y21

I22

K23

L24

K25

V26

I27

G28

Q29

D30

S31

S32

E33

I34

H35

F36

K37

V38

K39

M40

T41

T42

H43

L44

K45

K46

L47

K48

E49

C52

Q53

R54

Q55

G56

V57

P58

M59

N60

S61

L62

R63

F64

L65

F66

E67

G68

Q69

R70

I71

A72

D73

N74

H75

T76

P77

K78

E79

L80

E83

E84

E85

D86

V87

I88

E89

V90

Y91

Q92

E93

Q94

T95

G96

G97

H98

S99

T100

V101


5 Refinement protocol and experimental data overview i○

The models were refined using the following method: simulated annealing.

Of the 30 calculated structures, 10 were deposited, based on the following criterion: ENERGY.

The following table shows the software used for structure solution, optimisation and refinement.

Software name Classification VersionX-PLOR refinement 3.851NDEE structure solutionX-PLOR 3.851 PRE-RELEASE VERSION structure solution VERSION

No chemical shift data was provided. No validations of the models with respect to experimentalNMR restraints is performed at this time.

https://www.wwpdb.org/validation/2017/NMRValidationReportHelp#refinement_protocol


6 Model quality i○

6.1 Standard geometry i○

There are no covalent bond-length or bond-angle outliers.

Chiral center outliers are detected by calculating the chiral volume of a chiral center and verifyingif the center is modelled as a planar moiety or with the opposite hand. A planarity outlier isdetected by checking planarity of atoms in a peptide group, atoms in a mainchain group or atomsof a sidechain that are expected to be planar.

Mol Chain Chirality Planarity1 A 0.0±0.0 2.5±0.5All All 0 25

There are no bond-length outliers.

There are no bond-angle outliers.

There are no chirality outliers.

All unique planar outliers are listed below. They are sorted by the frequency of occurrence in theensemble.

Mol Chain Res Type Group Models (Total)1 A 70 ARG Sidechain 101 A 63 ARG Sidechain 81 A 54 ARG Sidechain 7

6.2 Too-close contacts i○

In the following table, the Non-H and H(model) columns list the number of non-hydrogen atomsand hydrogen atoms in each chain respectively. The H(added) column lists the number of hydrogenatoms added and optimized by MolProbity. The Clashes column lists the number of clashesaveraged over the ensemble.

Mol Chain Non-H H(model) H(added) Clashes1 A 594 600 600 129±6All All 5940 6000 6000 1294

The all-atom clashscore is defined as the number of clashes found per 1000 atoms (includinghydrogen atoms). The all-atom clashscore for this structure is 108.

All unique clashes are listed below, sorted by their clash magnitude.

https://www.wwpdb.org/validation/2017/NMRValidationReportHelp#model_quality

https://www.wwpdb.org/validation/2017/NMRValidationReportHelp#standard_geometry

https://www.wwpdb.org/validation/2017/NMRValidationReportHelp#close_contacts


Atom-1 Atom-2 Clash(Å) Distance(Å) ModelsWorst Total

1:A:38:VAL:HG21 1:A:47:LEU:HD23 1.05 1.19 1 91:A:44:LEU:HD23 1:A:80:LEU:HD21 0.98 1.34 9 21:A:38:VAL:HG21 1:A:47:LEU:CD2 0.97 1.90 4 8

1:A:75:HIS:O 1:A:80:LEU:HD22 0.93 1.62 5 61:A:38:VAL:CG2 1:A:47:LEU:HD12 0.93 1.94 2 11:A:24:LEU:HD13 1:A:47:LEU:HD22 0.90 1.43 2 11:A:44:LEU:HD23 1:A:80:LEU:HD11 0.90 1.42 6 71:A:65:LEU:HD11 1:A:68:GLY:O 0.89 1.68 9 71:A:24:LEU:HD21 1:A:88:ILE:HD13 0.89 1.43 3 61:A:24:LEU:HD13 1:A:47:LEU:HG 0.89 1.43 6 81:A:38:VAL:CG2 1:A:47:LEU:HD23 0.88 1.96 4 81:A:24:LEU:HD11 1:A:88:ILE:CD1 0.87 1.99 6 61:A:65:LEU:HD11 1:A:68:GLY:C 0.87 1.89 5 71:A:24:LEU:HD11 1:A:88:ILE:HD11 0.86 1.45 2 71:A:66:PHE:HB3 1:A:71:ILE:HG21 0.84 1.45 4 71:A:65:LEU:HD21 1:A:68:GLY:C 0.84 1.93 6 31:A:22:ILE:HD13 1:A:38:VAL:O 0.83 1.72 1 31:A:65:LEU:HD21 1:A:68:GLY:O 0.83 1.74 8 41:A:38:VAL:HG21 1:A:47:LEU:HD12 0.83 1.49 2 11:A:44:LEU:N 1:A:80:LEU:HD21 0.82 1.90 5 61:A:63:ARG:O 1:A:90:VAL:HG12 0.82 1.73 1 101:A:79:GLU:C 1:A:80:LEU:HD12 0.82 1.96 2 71:A:34:ILE:O 1:A:34:ILE:HD12 0.81 1.76 6 11:A:75:HIS:O 1:A:80:LEU:HD13 0.80 1.76 1 41:A:33:GLU:O 1:A:34:ILE:HD13 0.80 1.75 1 5

1:A:26:VAL:HG22 1:A:34:ILE:HD11 0.80 1.51 2 21:A:22:ILE:HG22 1:A:83:GLU:C 0.80 1.96 4 31:A:38:VAL:HG11 1:A:47:LEU:HD23 0.80 1.54 3 11:A:27:ILE:HG22 1:A:33:GLU:HA 0.80 1.53 8 31:A:52:CYS:SG 1:A:57:VAL:HG12 0.80 2.17 2 2

1:A:24:LEU:HD23 1:A:25:LYS:N 0.79 1.93 2 21:A:56:GLY:O 1:A:62:LEU:HD13 0.79 1.77 2 3

1:A:34:ILE:HG22 1:A:36:PHE:CD1 0.79 2.13 7 41:A:22:ILE:HG22 1:A:83:GLU:O 0.78 1.79 1 81:A:58:PRO:HA 1:A:62:LEU:HD13 0.78 1.56 5 11:A:26:VAL:HG12 1:A:88:ILE:HB 0.77 1.55 6 81:A:24:LEU:HD21 1:A:88:ILE:CD1 0.77 2.10 2 51:A:76:THR:HA 1:A:80:LEU:HB2 0.77 1.57 7 101:A:24:LEU:HD13 1:A:86:ASP:HB3 0.76 1.56 1 11:A:24:LEU:HD22 1:A:47:LEU:HD11 0.74 1.57 10 71:A:65:LEU:HD12 1:A:69:GLN:O 0.74 1.82 5 51:A:65:LEU:HD11 1:A:68:GLY:HA2 0.74 1.58 6 3

Continued on next page...


Continued from previous page...


1:A:87:VAL:C 1:A:88:ILE:HD12 0.74 2.01 7 11:A:66:PHE:CB 1:A:71:ILE:HG21 0.73 2.13 3 7

1:A:24:LEU:HD12 1:A:86:ASP:OD2 0.73 1.82 6 61:A:34:ILE:HG22 1:A:36:PHE:CE1 0.73 2.19 1 11:A:62:LEU:HD12 1:A:62:LEU:N 0.72 1.99 5 51:A:24:LEU:CD2 1:A:47:LEU:HD11 0.72 2.15 10 31:A:62:LEU:HD11 1:A:64:PHE:CZ 0.71 2.20 7 11:A:64:PHE:CD1 1:A:90:VAL:HG13 0.70 2.21 3 51:A:71:ILE:HD12 1:A:71:ILE:C 0.70 2.07 4 11:A:24:LEU:HD22 1:A:47:LEU:CD1 0.70 2.14 10 31:A:65:LEU:O 1:A:88:ILE:HG23 0.70 1.85 9 4

1:A:66:PHE:CE2 1:A:88:ILE:CG1 0.69 2.75 2 51:A:26:VAL:CG2 1:A:51:TYR:CE1 0.69 2.75 8 11:A:24:LEU:HD21 1:A:88:ILE:HD12 0.69 1.64 2 21:A:33:GLU:CG 1:A:35:HIS:HE2 0.69 2.00 10 41:A:76:THR:HA 1:A:80:LEU:HD12 0.69 1.65 7 11:A:62:LEU:HD23 1:A:92:GLN:HG2 0.68 1.66 7 11:A:69:GLN:O 1:A:71:ILE:HG23 0.68 1.88 9 10

1:A:36:PHE:CE2 1:A:38:VAL:CG2 0.67 2.78 10 11:A:56:GLY:O 1:A:62:LEU:HD22 0.67 1.90 4 31:A:33:GLU:C 1:A:34:ILE:HD13 0.67 2.10 3 21:A:61:SER:C 1:A:62:LEU:HD12 0.66 2.11 5 3

1:A:24:LEU:HD12 1:A:86:ASP:CG 0.66 2.10 10 31:A:24:LEU:HD13 1:A:86:ASP:CB 0.66 2.19 1 11:A:24:LEU:HD21 1:A:26:VAL:CG1 0.66 2.21 8 61:A:66:PHE:CB 1:A:71:ILE:CD1 0.66 2.74 10 3

1:A:80:LEU:HD12 1:A:80:LEU:N 0.66 2.05 3 61:A:45:LYS:O 1:A:49:GLU:CB 0.66 2.44 4 61:A:56:GLY:C 1:A:62:LEU:HD13 0.66 2.10 2 11:A:62:LEU:N 1:A:62:LEU:HD12 0.65 2.04 10 2

1:A:62:LEU:HD12 1:A:92:GLN:HG2 0.65 1.68 8 11:A:66:PHE:CE2 1:A:88:ILE:HG12 0.65 2.25 2 31:A:44:LEU:HD12 1:A:48:LYS:HG2 0.65 1.66 7 21:A:47:LEU:HD13 1:A:47:LEU:C 0.65 2.11 6 11:A:33:GLU:CG 1:A:35:HIS:NE2 0.65 2.59 8 91:A:52:CYS:O 1:A:56:GLY:N 0.65 2.30 2 91:A:33:GLU:CD 1:A:35:HIS:HE2 0.64 1.95 8 41:A:24:LEU:C 1:A:24:LEU:HD23 0.64 2.12 2 21:A:66:PHE:CB 1:A:71:ILE:HD13 0.64 2.22 9 61:A:42:THR:O 1:A:43:HIS:CD2 0.64 2.51 3 31:A:76:THR:CB 1:A:77:PRO:CD 0.64 2.76 5 3





1:A:57:VAL:HG23 1:A:59:MET:HG2 0.63 1.69 8 11:A:64:PHE:CD1 1:A:90:VAL:CG1 0.63 2.81 7 51:A:36:PHE:CE2 1:A:47:LEU:HD11 0.63 2.28 2 11:A:76:THR:N 1:A:77:PRO:CD 0.63 2.60 10 6

1:A:62:LEU:HD22 1:A:63:ARG:N 0.63 2.07 7 11:A:24:LEU:HD22 1:A:47:LEU:CG 0.63 2.24 10 21:A:24:LEU:HD11 1:A:88:ILE:HD12 0.63 1.69 1 11:A:26:VAL:CG2 1:A:51:TYR:CZ 0.63 2.81 8 21:A:66:PHE:CD2 1:A:88:ILE:CG1 0.63 2.81 7 71:A:38:VAL:CB 1:A:47:LEU:HD23 0.62 2.22 8 31:A:71:ILE:HD12 1:A:75:HIS:NE2 0.62 2.09 9 21:A:47:LEU:HD13 1:A:48:LYS:N 0.62 2.09 5 31:A:75:HIS:NE2 1:A:80:LEU:HD21 0.62 2.10 7 11:A:76:THR:CA 1:A:80:LEU:HD12 0.62 2.24 7 11:A:65:LEU:HD11 1:A:68:GLY:CA 0.62 2.24 6 31:A:36:PHE:CE2 1:A:38:VAL:HG22 0.62 2.30 10 11:A:66:PHE:CZ 1:A:86:ASP:OD1 0.62 2.52 5 31:A:47:LEU:O 1:A:47:LEU:HD22 0.62 1.94 1 21:A:22:ILE:O 1:A:37:LYS:HA 0.62 1.95 4 10

1:A:66:PHE:CD2 1:A:88:ILE:HG12 0.61 2.30 7 71:A:33:GLU:CG 1:A:35:HIS:CD2 0.61 2.84 1 31:A:58:PRO:HG3 1:A:64:PHE:CE2 0.61 2.29 3 31:A:22:ILE:HG22 1:A:83:GLU:CA 0.61 2.25 4 11:A:22:ILE:CD1 1:A:40:MET:CG 0.61 2.78 2 41:A:75:HIS:CD2 1:A:80:LEU:HD13 0.61 2.30 4 21:A:57:VAL:O 1:A:60:ASN:ND2 0.61 2.34 6 3

1:A:44:LEU:HD22 1:A:71:ILE:HD11 0.61 1.71 9 11:A:76:THR:HB 1:A:77:PRO:HD3 0.60 1.72 3 101:A:36:PHE:CZ 1:A:47:LEU:HD21 0.60 2.31 1 41:A:33:GLU:HG2 1:A:35:HIS:CD2 0.60 2.32 1 71:A:39:LYS:O 1:A:40:MET:HE1 0.60 1.97 3 11:A:52:CYS:SG 1:A:64:PHE:CZ 0.60 2.95 4 41:A:43:HIS:CG 1:A:74:ASN:HA 0.60 2.30 6 9

1:A:38:VAL:HG12 1:A:39:LYS:N 0.60 2.11 2 61:A:66:PHE:HB3 1:A:71:ILE:HD13 0.60 1.72 9 31:A:71:ILE:C 1:A:71:ILE:CD1 0.60 2.69 4 1

1:A:76:THR:CB 1:A:77:PRO:HD3 0.60 2.26 5 41:A:62:LEU:CD1 1:A:64:PHE:CE2 0.60 2.84 7 11:A:48:LYS:O 1:A:52:CYS:N 0.60 2.34 5 6

1:A:66:PHE:HB2 1:A:71:ILE:HG12 0.59 1.74 10 71:A:87:VAL:O 1:A:87:VAL:HG13 0.59 1.96 9 3





1:A:63:ARG:O 1:A:90:VAL:HA 0.59 1.96 4 91:A:76:THR:HA 1:A:80:LEU:CB 0.59 2.28 9 41:A:49:GLU:HG3 1:A:50:SER:N 0.59 2.13 3 61:A:48:LYS:HB2 1:A:64:PHE:CZ 0.59 2.33 3 31:A:24:LEU:HD23 1:A:24:LEU:C 0.58 2.18 9 41:A:44:LEU:HD21 1:A:71:ILE:HD12 0.58 1.75 1 31:A:58:PRO:CB 1:A:62:LEU:HB2 0.58 2.28 5 11:A:47:LEU:C 1:A:47:LEU:HD13 0.58 2.18 5 3

1:A:62:LEU:CD1 1:A:62:LEU:N 0.58 2.67 5 31:A:65:LEU:C 1:A:65:LEU:HD13 0.58 2.18 6 21:A:66:PHE:CG 1:A:71:ILE:HD13 0.57 2.34 3 41:A:43:HIS:CB 1:A:73:ASP:O 0.57 2.52 1 10

1:A:91:TYR:CD1 1:A:91:TYR:N 0.57 2.72 5 21:A:22:ILE:HD11 1:A:40:MET:CG 0.57 2.29 2 11:A:88:ILE:HD12 1:A:88:ILE:N 0.57 2.13 7 11:A:24:LEU:CD2 1:A:47:LEU:CD1 0.57 2.82 10 11:A:39:LYS:O 1:A:39:LYS:HG3 0.57 1.99 3 4

1:A:64:PHE:HD2 1:A:88:ILE:HG21 0.57 1.60 6 11:A:66:PHE:CD1 1:A:88:ILE:HG13 0.57 2.35 4 21:A:66:PHE:CE1 1:A:86:ASP:OD1 0.57 2.57 4 11:A:22:ILE:CD1 1:A:40:MET:HG3 0.57 2.29 9 21:A:52:CYS:SG 1:A:58:PRO:CD 0.57 2.92 9 21:A:65:LEU:CB 1:A:89:GLU:O 0.57 2.52 7 2

1:A:62:LEU:HD23 1:A:92:GLN:CG 0.57 2.30 7 11:A:65:LEU:HB3 1:A:89:GLU:O 0.57 1.99 7 81:A:76:THR:N 1:A:77:PRO:HD2 0.57 2.15 7 6

1:A:36:PHE:CD1 1:A:36:PHE:N 0.57 2.73 2 41:A:72:ALA:O 1:A:75:HIS:NE2 0.57 2.37 3 3

1:A:42:THR:OG1 1:A:43:HIS:N 0.57 2.37 9 51:A:42:THR:HG23 1:A:43:HIS:H 0.57 1.60 3 11:A:47:LEU:C 1:A:47:LEU:HD22 0.56 2.20 1 2

1:A:48:LYS:HB2 1:A:64:PHE:CE2 0.56 2.35 1 31:A:24:LEU:CD2 1:A:26:VAL:HG13 0.56 2.31 8 41:A:76:THR:O 1:A:80:LEU:HB2 0.56 2.00 3 91:A:80:LEU:N 1:A:80:LEU:CD1 0.56 2.68 1 2

1:A:51:TYR:CE1 1:A:55:GLN:NE2 0.56 2.73 7 31:A:24:LEU:HD12 1:A:86:ASP:CB 0.56 2.30 10 21:A:33:GLU:OE2 1:A:35:HIS:CD2 0.56 2.59 4 21:A:22:ILE:HG22 1:A:83:GLU:HA 0.56 1.75 4 21:A:75:HIS:CE1 1:A:80:LEU:CD1 0.56 2.88 5 41:A:45:LYS:HA 1:A:48:LYS:CE 0.56 2.30 2 3





1:A:44:LEU:N 1:A:80:LEU:CD2 0.56 2.69 6 21:A:87:VAL:HG13 1:A:87:VAL:O 0.56 2.01 3 41:A:44:LEU:CD2 1:A:71:ILE:HD11 0.56 2.31 9 11:A:66:PHE:CD1 1:A:88:ILE:CG1 0.56 2.88 4 21:A:65:LEU:HD13 1:A:66:PHE:N 0.56 2.16 4 21:A:65:LEU:HD13 1:A:65:LEU:C 0.56 2.22 8 21:A:65:LEU:HD12 1:A:69:GLN:C 0.56 2.22 2 51:A:66:PHE:CD2 1:A:88:ILE:HG13 0.56 2.36 5 21:A:22:ILE:CD1 1:A:40:MET:CB 0.55 2.84 5 11:A:62:LEU:CD1 1:A:92:GLN:HG2 0.55 2.31 8 11:A:30:ASP:O 1:A:31:SER:HB2 0.55 2.02 10 7

1:A:24:LEU:HD13 1:A:86:ASP:C 0.55 2.22 1 11:A:27:ILE:HG22 1:A:33:GLU:CB 0.55 2.32 6 11:A:36:PHE:N 1:A:36:PHE:CD1 0.55 2.74 1 51:A:49:GLU:CG 1:A:50:SER:N 0.55 2.70 2 61:A:27:ILE:O 1:A:90:VAL:HG23 0.55 2.00 4 1

1:A:63:ARG:CZ 1:A:70:ARG:CG 0.55 2.85 6 11:A:48:LYS:O 1:A:52:CYS:SG 0.55 2.65 5 6

1:A:65:LEU:HD22 1:A:69:GLN:O 0.55 2.02 6 31:A:24:LEU:CD2 1:A:26:VAL:CG1 0.54 2.85 8 31:A:65:LEU:CD2 1:A:69:GLN:C 0.54 2.75 6 31:A:80:LEU:CD1 1:A:80:LEU:N 0.54 2.70 2 31:A:52:CYS:SG 1:A:53:GLN:N 0.54 2.80 2 31:A:34:ILE:C 1:A:34:ILE:HD12 0.54 2.23 6 1

1:A:65:LEU:CD1 1:A:69:GLN:C 0.54 2.76 2 61:A:34:ILE:HG13 1:A:51:TYR:CE2 0.54 2.38 9 11:A:75:HIS:ND1 1:A:80:LEU:HD13 0.54 2.16 8 41:A:64:PHE:CE1 1:A:90:VAL:HG11 0.54 2.37 1 21:A:36:PHE:CE2 1:A:47:LEU:CD1 0.54 2.90 2 11:A:52:CYS:HB2 1:A:58:PRO:HD3 0.54 1.78 3 21:A:28:GLY:HA2 1:A:90:VAL:O 0.54 2.03 10 41:A:75:HIS:CD2 1:A:80:LEU:HD11 0.54 2.38 7 11:A:40:MET:CE 1:A:47:LEU:CB 0.54 2.85 8 11:A:36:PHE:CE1 1:A:47:LEU:HD21 0.54 2.38 6 11:A:33:GLU:OE2 1:A:35:HIS:NE2 0.54 2.40 10 41:A:64:PHE:CD2 1:A:90:VAL:CG1 0.54 2.91 10 21:A:22:ILE:HD12 1:A:40:MET:CG 0.54 2.33 1 21:A:24:LEU:CD1 1:A:47:LEU:HD22 0.54 2.29 2 11:A:44:LEU:H 1:A:80:LEU:HD21 0.54 1.63 4 5

1:A:26:VAL:HG23 1:A:51:TYR:CZ 0.54 2.37 8 11:A:34:ILE:CG2 1:A:36:PHE:CD1 0.54 2.91 10 2





1:A:27:ILE:HG22 1:A:33:GLU:HG3 0.53 1.79 6 11:A:27:ILE:HG22 1:A:33:GLU:CG 0.53 2.33 6 11:A:38:VAL:HG12 1:A:39:LYS:H 0.53 1.63 10 51:A:33:GLU:HG3 1:A:35:HIS:NE2 0.53 2.18 4 51:A:65:LEU:HD22 1:A:69:GLN:C 0.53 2.23 8 41:A:21:TYR:HA 1:A:38:VAL:O 0.53 2.02 1 41:A:52:CYS:SG 1:A:64:PHE:CE1 0.53 3.02 8 11:A:66:PHE:CE2 1:A:88:ILE:HD11 0.53 2.38 10 31:A:48:LYS:HD3 1:A:64:PHE:CE2 0.53 2.39 2 21:A:87:VAL:HG22 1:A:89:GLU:OE2 0.53 2.03 5 11:A:66:PHE:HB2 1:A:71:ILE:HD13 0.53 1.80 3 41:A:52:CYS:HB3 1:A:58:PRO:HD2 0.53 1.80 5 11:A:26:VAL:HG21 1:A:51:TYR:CE2 0.53 2.39 5 41:A:66:PHE:CD2 1:A:71:ILE:HD13 0.53 2.38 6 21:A:39:LYS:O 1:A:40:MET:CE 0.53 2.57 3 1

1:A:34:ILE:HG13 1:A:51:TYR:CE1 0.53 2.39 4 21:A:22:ILE:O 1:A:37:LYS:CA 0.53 2.57 4 101:A:58:PRO:O 1:A:62:LEU:N 0.53 2.39 5 11:A:25:LYS:HB2 1:A:35:HIS:ND1 0.52 2.19 5 81:A:40:MET:SD 1:A:80:LEU:O 0.52 2.67 5 11:A:65:LEU:HD22 1:A:91:TYR:CE2 0.52 2.38 9 11:A:71:ILE:HD12 1:A:71:ILE:O 0.52 2.02 4 11:A:38:VAL:HG11 1:A:47:LEU:HA 0.52 1.79 8 11:A:45:LYS:HB3 1:A:73:ASP:HB2 0.52 1.81 4 31:A:33:GLU:HG3 1:A:35:HIS:HE2 0.52 1.64 10 11:A:64:PHE:CE1 1:A:90:VAL:CG1 0.52 2.93 1 11:A:63:ARG:O 1:A:90:VAL:CG1 0.52 2.54 1 61:A:45:LYS:O 1:A:49:GLU:HB3 0.52 2.05 4 6

1:A:58:PRO:HG3 1:A:64:PHE:CE1 0.52 2.39 1 11:A:43:HIS:CD2 1:A:74:ASN:C 0.52 2.82 4 11:A:75:HIS:O 1:A:75:HIS:ND1 0.52 2.42 8 11:A:80:LEU:N 1:A:80:LEU:HD12 0.52 2.18 4 21:A:44:LEU:HG 1:A:73:ASP:HA 0.52 1.82 7 11:A:66:PHE:HB2 1:A:71:ILE:CD1 0.52 2.35 6 61:A:42:THR:C 1:A:43:HIS:CG 0.52 2.82 9 21:A:83:GLU:O 1:A:84:GLU:CG 0.52 2.57 5 3

1:A:65:LEU:HD21 1:A:69:GLN:N 0.52 2.19 6 21:A:83:GLU:O 1:A:84:GLU:HB2 0.52 2.05 6 1

1:A:44:LEU:HD21 1:A:71:ILE:CD1 0.52 2.35 8 11:A:65:LEU:HD11 1:A:69:GLN:N 0.52 2.20 5 41:A:21:TYR:CE1 1:A:39:LYS:HB3 0.52 2.40 2 2





1:A:60:ASN:OD1 1:A:61:SER:N 0.52 2.43 8 21:A:42:THR:HG23 1:A:43:HIS:N 0.52 2.20 5 11:A:52:CYS:CB 1:A:58:PRO:HD2 0.52 2.35 5 1

1:A:24:LEU:HD13 1:A:47:LEU:CG 0.52 2.25 6 21:A:22:ILE:HD11 1:A:40:MET:HG2 0.52 1.80 2 21:A:44:LEU:HD22 1:A:66:PHE:CE2 0.52 2.40 7 11:A:43:HIS:CA 1:A:73:ASP:O 0.51 2.58 7 1

1:A:65:LEU:HD22 1:A:91:TYR:HE2 0.51 1.66 9 11:A:66:PHE:CE1 1:A:88:ILE:HG13 0.51 2.41 4 11:A:62:LEU:N 1:A:62:LEU:CD1 0.51 2.74 10 11:A:22:ILE:CD1 1:A:40:MET:HB2 0.51 2.34 5 11:A:82:MET:CE 1:A:85:GLU:O 0.51 2.59 1 11:A:33:GLU:HG2 1:A:35:HIS:NE2 0.51 2.20 9 21:A:22:ILE:CG2 1:A:83:GLU:O 0.51 2.57 9 11:A:26:VAL:HG22 1:A:34:ILE:CD1 0.51 2.32 2 2

1:A:34:ILE:O 1:A:34:ILE:CD1 0.51 2.56 6 11:A:22:ILE:CD1 1:A:38:VAL:O 0.51 2.58 6 11:A:52:CYS:SG 1:A:58:PRO:CG 0.51 2.99 9 11:A:45:LYS:HG3 1:A:46:LYS:N 0.51 2.21 10 51:A:66:PHE:CE1 1:A:88:ILE:HD11 0.51 2.41 3 11:A:87:VAL:O 1:A:87:VAL:CG1 0.51 2.59 9 3

1:A:52:CYS:HB3 1:A:58:PRO:HD3 0.51 1.82 6 31:A:63:ARG:CG 1:A:70:ARG:HD3 0.51 2.36 7 11:A:26:VAL:HG21 1:A:51:TYR:CE1 0.50 2.40 8 11:A:52:CYS:SG 1:A:58:PRO:HD3 0.50 2.46 1 61:A:45:LYS:HA 1:A:48:LYS:HE3 0.50 1.84 2 11:A:43:HIS:HB3 1:A:73:ASP:O 0.50 2.06 8 61:A:40:MET:HE3 1:A:47:LEU:CB 0.50 2.37 8 11:A:75:HIS:O 1:A:75:HIS:CG 0.50 2.64 7 1

1:A:61:SER:OG 1:A:62:LEU:HD12 0.50 2.05 3 11:A:25:LYS:CB 1:A:35:HIS:ND1 0.50 2.75 5 11:A:42:THR:O 1:A:76:THR:CG2 0.50 2.59 5 1

1:A:62:LEU:HD11 1:A:64:PHE:CE2 0.50 2.40 7 11:A:51:TYR:O 1:A:55:GLN:CG 0.50 2.60 5 11:A:64:PHE:CZ 1:A:90:VAL:HG11 0.50 2.41 6 21:A:27:ILE:CG2 1:A:33:GLU:HG3 0.50 2.37 6 11:A:64:PHE:CG 1:A:90:VAL:CG1 0.50 2.94 6 11:A:65:LEU:CD2 1:A:68:GLY:O 0.50 2.54 7 11:A:30:ASP:OD1 1:A:32:SER:OG 0.50 2.29 8 31:A:30:ASP:O 1:A:31:SER:HB3 0.50 2.07 5 3

1:A:38:VAL:CG1 1:A:47:LEU:HD23 0.50 2.33 3 1Continued on next page...




1:A:67:GLU:HG3 1:A:68:GLY:N 0.50 2.22 9 21:A:22:ILE:HD13 1:A:40:MET:CG 0.50 2.37 9 11:A:76:THR:HA 1:A:80:LEU:CD1 0.50 2.35 7 11:A:54:ARG:HG3 1:A:55:GLN:HG3 0.50 1.84 3 11:A:42:THR:O 1:A:76:THR:OG1 0.50 2.30 8 61:A:23:LYS:CA 1:A:37:LYS:HG2 0.50 2.37 7 41:A:42:THR:OG1 1:A:43:HIS:ND1 0.50 2.45 6 11:A:40:MET:HE3 1:A:47:LEU:N 0.50 2.22 3 11:A:76:THR:H 1:A:77:PRO:CD 0.49 2.20 4 21:A:50:SER:O 1:A:54:ARG:CB 0.49 2.60 4 11:A:82:MET:SD 1:A:85:GLU:O 0.49 2.70 4 31:A:78:LYS:HG2 1:A:79:GLU:HG2 0.49 1.84 3 11:A:24:LEU:HD12 1:A:86:ASP:HB3 0.49 1.84 10 11:A:58:PRO:CA 1:A:62:LEU:HB2 0.49 2.37 5 11:A:44:LEU:CB 1:A:80:LEU:HD21 0.49 2.38 6 11:A:66:PHE:CE1 1:A:88:ILE:CG1 0.49 2.95 3 11:A:23:LYS:HA 1:A:37:LYS:CG 0.49 2.38 7 21:A:58:PRO:CB 1:A:62:LEU:O 0.49 2.60 9 21:A:36:PHE:C 1:A:36:PHE:CD1 0.49 2.85 9 31:A:60:ASN:CG 1:A:61:SER:N 0.49 2.66 9 21:A:75:HIS:HD2 1:A:80:LEU:HD13 0.49 1.68 9 11:A:23:LYS:HB3 1:A:84:GLU:O 0.49 2.07 1 61:A:44:LEU:CD2 1:A:75:HIS:NE2 0.49 2.76 7 21:A:60:ASN:ND2 1:A:61:SER:OG 0.49 2.45 7 11:A:45:LYS:CG 1:A:46:LYS:N 0.49 2.75 6 31:A:48:LYS:HA 1:A:51:TYR:HB3 0.49 1.84 3 21:A:76:THR:OG1 1:A:77:PRO:CD 0.49 2.61 5 11:A:58:PRO:HB3 1:A:62:LEU:O 0.49 2.07 8 31:A:45:LYS:O 1:A:49:GLU:HB2 0.49 2.08 10 4

1:A:43:HIS:CD2 1:A:74:ASN:HA 0.49 2.42 7 41:A:52:CYS:O 1:A:56:GLY:C 0.49 2.51 7 51:A:61:SER:CB 1:A:62:LEU:HD12 0.49 2.37 10 11:A:45:LYS:HA 1:A:48:LYS:CG 0.49 2.37 7 21:A:42:THR:O 1:A:76:THR:HG23 0.49 2.07 5 11:A:25:LYS:HG3 1:A:25:LYS:O 0.49 2.07 4 31:A:40:MET:CE 1:A:44:LEU:HA 0.49 2.38 2 21:A:30:ASP:OD1 1:A:32:SER:N 0.49 2.45 6 11:A:44:LEU:CD2 1:A:71:ILE:CD1 0.49 2.91 9 11:A:24:LEU:N 1:A:36:PHE:O 0.49 2.46 7 1

1:A:66:PHE:HB2 1:A:71:ILE:CG1 0.48 2.38 6 61:A:89:GLU:OE1 1:A:89:GLU:N 0.48 2.46 1 1





1:A:34:ILE:CG2 1:A:36:PHE:CE1 0.48 2.96 1 21:A:44:LEU:CD2 1:A:80:LEU:HD21 0.48 2.22 9 11:A:42:THR:OG1 1:A:43:HIS:CE1 0.48 2.66 3 21:A:40:MET:CE 1:A:47:LEU:HB3 0.48 2.39 2 11:A:26:VAL:CG1 1:A:88:ILE:HB 0.48 2.39 9 21:A:44:LEU:HG 1:A:73:ASP:CA 0.48 2.39 7 11:A:22:ILE:CG2 1:A:83:GLU:HA 0.48 2.39 4 11:A:38:VAL:CG2 1:A:47:LEU:CD2 0.48 2.84 8 11:A:73:ASP:C 1:A:73:ASP:OD1 0.48 2.53 1 31:A:30:ASP:N 1:A:30:ASP:OD1 0.48 2.47 9 21:A:43:HIS:HA 1:A:73:ASP:O 0.48 2.08 7 11:A:61:SER:O 1:A:92:GLN:HA 0.48 2.09 8 2

1:A:45:LYS:HB3 1:A:73:ASP:OD2 0.48 2.09 8 11:A:34:ILE:HD12 1:A:36:PHE:CE1 0.48 2.43 2 21:A:75:HIS:CD2 1:A:80:LEU:CD1 0.48 2.97 4 11:A:24:LEU:HD12 1:A:25:LYS:N 0.47 2.23 1 11:A:24:LEU:CD1 1:A:88:ILE:CD1 0.47 2.89 2 31:A:25:LYS:HA 1:A:34:ILE:O 0.47 2.09 4 41:A:48:LYS:HE2 1:A:73:ASP:HB3 0.47 1.86 9 21:A:21:TYR:O 1:A:83:GLU:O 0.47 2.32 7 11:A:69:GLN:O 1:A:71:ILE:CG2 0.47 2.61 9 1

1:A:51:TYR:CD1 1:A:55:GLN:NE2 0.47 2.82 3 11:A:43:HIS:HA 1:A:80:LEU:CD2 0.47 2.39 4 11:A:38:VAL:HB 1:A:47:LEU:HD23 0.47 1.85 8 11:A:44:LEU:HB3 1:A:80:LEU:HD21 0.47 1.86 6 11:A:78:LYS:HG2 1:A:79:GLU:HG3 0.47 1.86 4 11:A:52:CYS:SG 1:A:58:PRO:N 0.47 2.88 10 11:A:34:ILE:CD1 1:A:36:PHE:CE1 0.47 2.97 5 21:A:54:ARG:CG 1:A:55:GLN:N 0.47 2.78 5 11:A:22:ILE:HA 1:A:83:GLU:O 0.47 2.09 1 11:A:49:GLU:HA 1:A:52:CYS:SG 0.47 2.49 3 21:A:30:ASP:OD2 1:A:92:GLN:OE1 0.47 2.32 6 11:A:44:LEU:CG 1:A:73:ASP:HA 0.47 2.40 7 11:A:30:ASP:CG 1:A:32:SER:HG 0.47 2.13 8 11:A:45:LYS:O 1:A:49:GLU:CG 0.47 2.63 5 4

1:A:83:GLU:CG 1:A:84:GLU:N 0.47 2.78 1 21:A:22:ILE:CD1 1:A:40:MET:HG2 0.47 2.39 7 41:A:36:PHE:CE2 1:A:47:LEU:CD2 0.47 2.98 7 11:A:30:ASP:O 1:A:31:SER:CB 0.47 2.62 3 41:A:43:HIS:HB2 1:A:73:ASP:O 0.47 2.09 6 31:A:66:PHE:HB3 1:A:71:ILE:CD1 0.47 2.39 7 1





1:A:30:ASP:CG 1:A:32:SER:OG 0.47 2.53 2 31:A:60:ASN:ND2 1:A:60:ASN:C 0.47 2.67 2 21:A:47:LEU:HD22 1:A:47:LEU:O 0.47 2.10 7 21:A:52:CYS:SG 1:A:53:GLN:HG3 0.47 2.49 7 11:A:75:HIS:CE1 1:A:80:LEU:HD11 0.47 2.45 6 21:A:23:LYS:HA 1:A:37:LYS:HG2 0.47 1.86 7 81:A:58:PRO:HA 1:A:62:LEU:O 0.46 2.10 4 21:A:24:LEU:HD13 1:A:47:LEU:CD2 0.46 2.31 2 11:A:25:LYS:CA 1:A:34:ILE:O 0.46 2.63 4 1

1:A:62:LEU:HD12 1:A:92:GLN:CG 0.46 2.37 8 11:A:22:ILE:HD13 1:A:40:MET:HG2 0.46 1.87 9 11:A:52:CYS:HB2 1:A:57:VAL:HA 0.46 1.86 3 11:A:65:LEU:CD1 1:A:69:GLN:CA 0.46 2.93 10 31:A:25:LYS:HD3 1:A:35:HIS:CE1 0.46 2.45 1 11:A:56:GLY:O 1:A:58:PRO:N 0.46 2.48 5 1

1:A:30:ASP:OD1 1:A:32:SER:CB 0.46 2.64 6 11:A:40:MET:CE 1:A:46:LYS:HB2 0.46 2.40 3 11:A:62:LEU:HD21 1:A:90:VAL:HB 0.46 1.86 7 11:A:56:GLY:O 1:A:57:VAL:C 0.46 2.52 5 2

1:A:57:VAL:HG22 1:A:59:MET:H 0.46 1.70 1 31:A:24:LEU:C 1:A:24:LEU:CD2 0.46 2.83 2 1

1:A:25:LYS:HB2 1:A:34:ILE:O 0.46 2.11 4 11:A:75:HIS:O 1:A:80:LEU:CD1 0.46 2.62 3 21:A:25:LYS:O 1:A:25:LYS:CG 0.46 2.64 7 11:A:42:THR:C 1:A:76:THR:HG23 0.46 2.30 5 11:A:45:LYS:O 1:A:49:GLU:HG2 0.46 2.10 7 4

1:A:26:VAL:CG2 1:A:51:TYR:CE2 0.46 2.99 9 11:A:64:PHE:CE2 1:A:90:VAL:HG11 0.46 2.45 10 21:A:65:LEU:CD1 1:A:69:GLN:O 0.45 2.62 5 11:A:66:PHE:CD1 1:A:88:ILE:HG12 0.45 2.46 3 11:A:34:ILE:HG13 1:A:51:TYR:OH 0.45 2.12 8 11:A:38:VAL:CG1 1:A:39:LYS:N 0.45 2.78 2 31:A:26:VAL:HA 1:A:88:ILE:O 0.45 2.12 7 41:A:30:ASP:OD1 1:A:30:ASP:C 0.45 2.54 6 31:A:56:GLY:O 1:A:57:VAL:O 0.45 2.34 10 11:A:66:PHE:CG 1:A:71:ILE:CD1 0.45 3.00 10 21:A:22:ILE:HD12 1:A:40:MET:HG3 0.45 1.87 1 11:A:62:LEU:HG 1:A:92:GLN:HG2 0.45 1.88 9 41:A:75:HIS:CE1 1:A:80:LEU:HD13 0.45 2.46 5 11:A:75:HIS:O 1:A:80:LEU:CD2 0.45 2.61 3 2

1:A:85:GLU:OE1 1:A:85:GLU:HA 0.45 2.12 2 1Continued on next page...




1:A:27:ILE:HA 1:A:32:SER:O 0.45 2.11 7 21:A:62:LEU:CD1 1:A:64:PHE:CZ 0.45 2.98 7 11:A:30:ASP:CG 1:A:92:GLN:OE1 0.45 2.55 5 11:A:25:LYS:HD2 1:A:35:HIS:CE1 0.45 2.46 7 31:A:67:GLU:CD 1:A:69:GLN:OE1 0.45 2.55 2 11:A:75:HIS:O 1:A:75:HIS:CD2 0.45 2.69 9 11:A:46:LYS:HA 1:A:49:GLU:OE2 0.45 2.12 7 11:A:23:LYS:CA 1:A:37:LYS:HD2 0.45 2.42 8 11:A:39:LYS:O 1:A:39:LYS:CG 0.45 2.65 3 2

1:A:36:PHE:CD1 1:A:36:PHE:C 0.45 2.89 8 11:A:50:SER:O 1:A:54:ARG:HD2 0.45 2.11 5 11:A:40:MET:CE 1:A:40:MET:HA 0.45 2.41 1 11:A:39:LYS:HE2 1:A:41:THR:OG1 0.45 2.12 4 11:A:26:VAL:HG21 1:A:51:TYR:CZ 0.45 2.47 5 11:A:83:GLU:HG3 1:A:84:GLU:N 0.45 2.27 1 21:A:28:GLY:CA 1:A:90:VAL:O 0.45 2.65 2 21:A:66:PHE:CD2 1:A:71:ILE:CD1 0.44 2.99 1 11:A:52:CYS:HB3 1:A:57:VAL:HA 0.44 1.88 6 11:A:45:LYS:HB3 1:A:73:ASP:CB 0.44 2.43 8 11:A:82:MET:HE2 1:A:85:GLU:O 0.44 2.12 1 11:A:78:LYS:HB3 1:A:79:GLU:OE1 0.44 2.12 2 11:A:40:MET:CE 1:A:47:LEU:HB2 0.44 2.42 8 11:A:83:GLU:O 1:A:84:GLU:HG3 0.44 2.12 8 3

1:A:66:PHE:CD2 1:A:71:ILE:HD11 0.44 2.48 10 11:A:45:LYS:O 1:A:49:GLU:N 0.44 2.46 3 31:A:45:LYS:N 1:A:73:ASP:HB2 0.44 2.27 7 11:A:52:CYS:CA 1:A:58:PRO:CD 0.44 2.95 5 11:A:63:ARG:HG3 1:A:70:ARG:HD3 0.44 1.88 7 11:A:67:GLU:CD 1:A:79:GLU:OE2 0.44 2.56 4 11:A:43:HIS:HB3 1:A:73:ASP:C 0.44 2.32 5 31:A:76:THR:OG1 1:A:77:PRO:HD3 0.44 2.13 5 11:A:52:CYS:CB 1:A:58:PRO:HD3 0.44 2.42 6 21:A:75:HIS:CE1 1:A:80:LEU:HD21 0.44 2.48 7 11:A:34:ILE:HG21 1:A:51:TYR:HE1 0.44 1.72 8 11:A:75:HIS:ND1 1:A:78:LYS:HD3 0.44 2.28 10 11:A:22:ILE:HD11 1:A:40:MET:HG3 0.44 1.89 10 11:A:23:LYS:HD2 1:A:37:LYS:CG 0.44 2.43 2 11:A:22:ILE:O 1:A:22:ILE:HG12 0.44 2.13 7 1

1:A:42:THR:HG21 1:A:46:LYS:HE3 0.44 1.89 3 11:A:52:CYS:SG 1:A:58:PRO:HG2 0.44 2.53 5 11:A:30:ASP:C 1:A:30:ASP:OD1 0.44 2.57 1 1





1:A:76:THR:HB 1:A:77:PRO:CD 0.44 2.41 1 11:A:50:SER:O 1:A:54:ARG:HG2 0.44 2.13 6 1

1:A:21:TYR:CE1 1:A:39:LYS:CG 0.44 3.01 9 11:A:42:THR:C 1:A:43:HIS:CD2 0.44 2.92 3 1

1:A:74:ASN:OD1 1:A:74:ASN:C 0.43 2.57 8 21:A:52:CYS:HA 1:A:58:PRO:CD 0.43 2.43 5 1

1:A:44:LEU:HD21 1:A:75:HIS:NE2 0.43 2.28 2 11:A:64:PHE:O 1:A:70:ARG:HA 0.43 2.13 9 11:A:76:THR:N 1:A:80:LEU:HD12 0.43 2.28 7 11:A:58:PRO:O 1:A:59:MET:C 0.43 2.57 7 11:A:48:LYS:NZ 1:A:73:ASP:OD2 0.43 2.51 3 11:A:73:ASP:OD1 1:A:73:ASP:C 0.43 2.55 5 11:A:63:ARG:HB3 1:A:91:TYR:HB2 0.43 1.91 4 11:A:51:TYR:O 1:A:55:GLN:HB2 0.43 2.14 5 11:A:78:LYS:HE3 1:A:79:GLU:CD 0.43 2.34 2 11:A:40:MET:SD 1:A:46:LYS:HB2 0.43 2.54 3 11:A:34:ILE:HG22 1:A:36:PHE:HD1 0.43 1.73 10 11:A:58:PRO:HB3 1:A:62:LEU:HD22 0.43 1.91 5 11:A:52:CYS:HB2 1:A:58:PRO:CD 0.43 2.43 3 11:A:74:ASN:O 1:A:74:ASN:OD1 0.42 2.36 2 11:A:75:HIS:CE1 1:A:79:GLU:HB2 0.42 2.48 2 11:A:24:LEU:HD22 1:A:47:LEU:HG 0.42 1.91 10 1

1:A:22:ILE:O 1:A:37:LYS:CB 0.42 2.67 4 21:A:23:LYS:CB 1:A:37:LYS:HG2 0.42 2.45 5 21:A:22:ILE:CD1 1:A:40:MET:HB3 0.42 2.44 5 11:A:22:ILE:O 1:A:37:LYS:HB3 0.42 2.14 9 41:A:26:VAL:O 1:A:26:VAL:HG23 0.42 2.14 1 1

1:A:24:LEU:CD2 1:A:88:ILE:CD1 0.42 2.91 2 11:A:45:LYS:HA 1:A:48:LYS:HG3 0.42 1.92 10 1

1:A:65:LEU:HD21 1:A:69:GLN:CA 0.42 2.44 6 11:A:53:GLN:HA 1:A:57:VAL:CG1 0.42 2.45 7 11:A:67:GLU:OE1 1:A:68:GLY:N 0.42 2.52 8 11:A:36:PHE:CZ 1:A:47:LEU:CD2 0.42 3.03 10 21:A:23:LYS:HD2 1:A:37:LYS:HD3 0.42 1.91 2 11:A:65:LEU:CD1 1:A:65:LEU:C 0.42 2.88 8 11:A:42:THR:O 1:A:43:HIS:O 0.42 2.38 1 1

1:A:47:LEU:CD1 1:A:47:LEU:C 0.42 2.85 6 11:A:63:ARG:CZ 1:A:70:ARG:HG2 0.42 2.45 6 11:A:44:LEU:O 1:A:48:LYS:HG2 0.42 2.13 7 1

1:A:83:GLU:HG2 1:A:84:GLU:N 0.42 2.30 7 11:A:33:GLU:CD 1:A:35:HIS:NE2 0.42 2.73 1 1





1:A:66:PHE:CZ 1:A:88:ILE:HD11 0.42 2.49 7 11:A:44:LEU:HD23 1:A:75:HIS:NE2 0.42 2.30 7 11:A:63:ARG:HD3 1:A:70:ARG:CD 0.41 2.45 5 11:A:24:LEU:CD2 1:A:88:ILE:HD12 0.41 2.40 2 11:A:76:THR:CA 1:A:80:LEU:HB2 0.41 2.39 7 31:A:21:TYR:CD1 1:A:39:LYS:HB3 0.41 2.51 3 11:A:87:VAL:CG1 1:A:87:VAL:O 0.41 2.68 4 11:A:58:PRO:CG 1:A:64:PHE:CE2 0.41 3.03 9 11:A:58:PRO:HA 1:A:62:LEU:HB2 0.41 1.92 3 11:A:83:GLU:O 1:A:83:GLU:HG3 0.41 2.16 6 1

1:A:44:LEU:HD12 1:A:44:LEU:C 0.41 2.36 10 11:A:61:SER:OG 1:A:62:LEU:CD1 0.41 2.69 3 11:A:60:ASN:ND2 1:A:61:SER:N 0.41 2.69 10 11:A:24:LEU:CD1 1:A:86:ASP:CG 0.41 2.87 10 11:A:52:CYS:CA 1:A:58:PRO:HD3 0.41 2.46 5 11:A:23:LYS:CD 1:A:37:LYS:HD3 0.41 2.44 2 1

1:A:82:MET:HG3 1:A:85:GLU:O 0.41 2.16 2 11:A:44:LEU:C 1:A:44:LEU:HD12 0.41 2.36 9 11:A:23:LYS:O 1:A:85:GLU:HA 0.41 2.15 9 11:A:65:LEU:C 1:A:65:LEU:CD1 0.41 2.89 7 1

1:A:63:ARG:HD2 1:A:70:ARG:CD 0.41 2.46 8 11:A:44:LEU:HD21 1:A:72:ALA:O 0.41 2.15 10 11:A:58:PRO:HG2 1:A:64:PHE:CZ 0.41 2.51 5 11:A:56:GLY:O 1:A:62:LEU:CD1 0.41 2.60 2 1

1:A:24:LEU:CD2 1:A:88:ILE:HD13 0.41 2.31 3 21:A:26:VAL:CG2 1:A:34:ILE:HD11 0.41 2.36 2 11:A:65:LEU:HD11 1:A:69:GLN:CA 0.41 2.46 9 21:A:76:THR:H 1:A:77:PRO:HD2 0.41 1.76 6 11:A:63:ARG:NE 1:A:70:ARG:CG 0.41 2.84 6 11:A:63:ARG:HB3 1:A:91:TYR:O 0.41 2.16 4 11:A:64:PHE:CE2 1:A:90:VAL:CG1 0.40 3.04 10 11:A:75:HIS:H 1:A:75:HIS:CD2 0.40 2.34 10 1

1:A:24:LEU:HD22 1:A:86:ASP:OD2 0.40 2.16 1 11:A:40:MET:SD 1:A:44:LEU:HA 0.40 2.55 2 11:A:65:LEU:O 1:A:89:GLU:N 0.40 2.52 7 11:A:25:LYS:CB 1:A:34:ILE:O 0.40 2.69 4 11:A:78:LYS:HG2 1:A:79:GLU:N 0.40 2.31 10 11:A:83:GLU:O 1:A:84:GLU:HG2 0.40 2.15 5 11:A:48:LYS:O 1:A:52:CYS:CB 0.40 2.69 6 11:A:24:LEU:O 1:A:36:PHE:CD1 0.40 2.74 9 11:A:22:ILE:CD1 1:A:40:MET:SD 0.40 3.09 10 1





1:A:64:PHE:CD2 1:A:90:VAL:HG13 0.40 2.51 10 11:A:74:ASN:C 1:A:74:ASN:OD1 0.40 2.60 2 1

1:A:62:LEU:HD21 1:A:90:VAL:CG1 0.40 2.46 7 11:A:24:LEU:HD13 1:A:40:MET:HE3 0.40 1.93 8 11:A:50:SER:O 1:A:54:ARG:CG 0.40 2.69 1 11:A:36:PHE:CZ 1:A:47:LEU:HD11 0.40 2.51 2 11:A:71:ILE:CD1 1:A:75:HIS:NE2 0.40 2.85 7 11:A:40:MET:CE 1:A:46:LYS:CB 0.40 2.99 3 1

6.3 Torsion angles i○

6.3.1 Protein backbone i○

In the following table, the Percentiles column shows the percent Ramachandran outliers of the chainas a percentile score with respect to all PDB entries followed by that with respect to all NMRentries. The Analysed column shows the number of residues for which the backbone conformationwas analysed and the total number of residues.

Mol Chain Analysed Favoured Allowed Outliers Percentiles

1 A 72/103 (70%) 59±2 (82±3%) 12±2 (16±3%) 2±1 (2±1%) 12 52

All All 720/1030 (70%) 590 (82%) 115 (16%) 15 (2%) 12 52

All 6 unique Ramachandran outliers are listed below. They are sorted by the frequency of occur-rence in the ensemble.

Mol Chain Res Type Models (Total)1 A 78 LYS 71 A 76 THR 31 A 57 VAL 21 A 68 GLY 11 A 60 ASN 11 A 43 HIS 1

6.3.2 Protein sidechains i○

In the following table, the Percentiles column shows the percent sidechain outliers of the chainas a percentile score with respect to all PDB entries followed by that with respect to all NMRentries. The Analysed column shows the number of residues for which the sidechain conformationwas analysed and the total number of residues.

https://www.wwpdb.org/validation/2017/NMRValidationReportHelp#torsion_angles

https://www.wwpdb.org/validation/2017/NMRValidationReportHelp#protein_backbone

https://www.wwpdb.org/validation/2017/NMRValidationReportHelp#protein_sidechains


Mol Chain Analysed Rotameric Outliers Percentiles

1 A 67/92 (73%) 61±1 (91±1%) 6±1 (9±1%) 15 61

All All 670/920 (73%) 611 (91%) 59 (9%) 15 61

All 20 unique residues with a non-rotameric sidechain are listed below. They are sorted by thefrequency of occurrence in the ensemble.

Mol Chain Res Type Models (Total)1 A 90 VAL 101 A 22 ILE 101 A 48 LYS 91 A 60 ASN 51 A 36 PHE 41 A 52 CYS 31 A 42 THR 31 A 47 LEU 21 A 74 ASN 21 A 40 MET 11 A 39 LYS 11 A 63 ARG 11 A 65 LEU 11 A 83 GLU 11 A 70 ARG 11 A 76 THR 11 A 29 GLN 11 A 67 GLU 11 A 24 LEU 11 A 57 VAL 1

6.3.3 RNA i○

There are no RNA molecules in this entry.

6.4 Non-standard residues in protein, DNA, RNA chains i○

There are no non-standard protein/DNA/RNA residues in this entry.

6.5 Carbohydrates i○

There are no carbohydrates in this entry.

https://www.wwpdb.org/validation/2017/NMRValidationReportHelp#rna

https://www.wwpdb.org/validation/2017/NMRValidationReportHelp#nonstandard_residues_and_ligands



6.6 Ligand geometry i○

There are no ligands in this entry.

6.7 Other polymers i○

There are no such molecules in this entry.

6.8 Polymer linkage issues i○

There are no chain breaks in this entry.



https://www.wwpdb.org/validation/2017/NMRValidationReportHelp#polymer_linkage


7 Chemical shift validation i○

No chemical shift data were provided

https://www.wwpdb.org/validation/2017/NMRValidationReportHelp#chemical_shifts

Documents

Full wwPDB NMR Structure Validation Report i · N60 S61 L62 R63 F64 L65 F66 E67 G68 Q69 R70 I71 A72 D73 N74 H75 T76 P77 K78 E79 L80 G81 M82 E83 E84 E85 D86 V87 I88 E89 V90 Y91 Q92