full wwpdb nmr structure validation report o i · 2020. 5. 31. · full wwpdb nmr structure...

Full wwPDB NMR Structure Validation Report iO

May 28, 2020 � 07:13 pm BST

PDB ID : 1C17Title : A1C12 SUBCOMPLEX OF F1FO ATP SYNTHASE

Authors : Rastogi, V.K.; Girvin, M.E.Deposited on : 1999-07-20

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

We welcome your comments at [email protected]

A user guide is available athttps://www.wwpdb.org/validation/2017/NMRValidationReportHelp

with speci�c help available everywhere you see the iO symbol.

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

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

MolProbity : 4.02b-467Percentile statistics : 20191225.v01 (using entries in the PDB archive December 25th 2019)

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

ShiftChecker : 2.11Ideal geometry (proteins) : Engh & Huber (2001)

Ideal geometry (DNA, RNA) : Parkinson et al. (1996)Validation Pipeline (wwPDB-VP) : 2.11

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



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

Full wwPDB NMR Structure Validation Report 1C17

1 Overall quality at a glance iO

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.

MetricWhole archive(#Entries)

NMR archive(#Entries)

Clashscore 158937 12864Ramachandran outliers 154571 11451

Sidechain outliers 154315 11428

The table below summarises the geometric issues observed across the polymeric chains and their�t 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-de�ned 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 79

1 B 79

1 C 79

1 D 79

1 E 79

1 F 79

1 G 79

1 H 79

1 I 79Continued on next page...

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


Continued from previous page...

Mol Chain Length Quality of chain

1 J 79

1 K 79

1 L 79

2 M 177


2 Ensemble composition and analysis iO

This entry contains 1 models. Identi�cation of well-de�ned residues and clustering analysis arenot possible.

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


3 Entry composition iO

There are 2 unique types of molecules in this entry. The entry contains 16649 atoms, of which8619 are hydrogens and 0 are deuteriums.

� Molecule 1 is a protein called ATP SYNTHASE SUBUNIT C.

Mol Chain Residues Atoms Trace

1 A 79Total C H N O S1191 380 616 90 97 8

0

1 B 79Total C H N O S1191 380 616 90 97 8

0

1 C 79Total C H N O S1191 380 616 90 97 8

0

1 D 79Total C H N O S1191 380 616 90 97 8

0

1 E 79Total C H N O S1191 380 616 90 97 8

0

1 F 79Total C H N O S1191 380 616 90 97 8

0

1 G 79Total C H N O S1191 380 616 90 97 8

0

1 H 79Total C H N O S1191 380 616 90 97 8

0

1 I 79Total C H N O S1191 380 616 90 97 8

0

1 J 79Total C H N O S1191 380 616 90 97 8

0

1 K 79Total C H N O S1191 380 616 90 97 8

0

1 L 79Total C H N O S1191 380 616 90 97 8

0

� Molecule 2 is a protein called ATP SYNTHASE SUBUNIT A.

Mol Chain Residues Atoms Trace

2 M 142Total C H N O S2357 779 1227 170 175 6

0

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


4 Residue-property plots iO

These plots are provided for all protein, RNA and DNA chains in the entry. The �rst 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 classi�ed as ill-de�ned 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 �nal structure are shown in grey.

• Molecule 1: ATP SYNTHASE SUBUNIT C

Chain A:

M1

E2

N3

L4

L8

L9

Y10

M11

A12

A13

A14

V15

M16

M17

G18

L19

A20

A21

I22

G23

A24

A25

I26

G27

I28

G29

I30

L31

F35

A39

A40

R41

Q42

P43

I46

P47

L48

L49

R50

T51

Q52

F53

F54

I55

V56

M57

G58

L59

V60

D61

A62

I63

P64

M65

V68

G69

L70

G71

L72

Y73

V74

M75

F76

A77

V78

A79


Chain B:

M1

E2

N3

L4

L8

L9

Y10

M11

A12

A13

A14

V15

M16

M17

G18

L19

A20

A21

I22

G23

A24

G27

I28

L31

F35

L36

A39

A40

R41

Q42

P43

I46

P47

L48

L49

R50

T51

Q52

F53

F54

I55

V56

M57

G58

L59

V60

D61

A62

I63

P64

M65

V68

G69

L70

G71

L72

Y73

V74

M75

F76

A77

V78

A79


Chain C:

M1

E2

N3

L4

L8

L9

Y10

M11

A12

A13

A14

V15

M16

M17

G18

L19

A20

A21

I22

G23

A24

G27

I28

L31

F35

L36

A39

A40

R41

Q42

P43

I46

P47

L48

L49

R50

T51

Q52

F53

F54

I55

V56

M57

G58

L59

V60

D61

A62

I63

P64

M65

V68

G69

L70

G71

L72

Y73

V74

M75

F76

A77

V78

A79


Chain D:

M1

E2

N3

L4

L8

L9

Y10

M11

A12

A13

A14

V15

M16

M17

G18

L19

A20

A21

I22

G23

A24

G27

I28

L31

F35

L36

A39

A40

R41

Q42

P43

I46

P47

L48

L49

R50

T51

Q52

F53

F54

I55

V56

M57

G58

L59

V60

D61

A62

I63

P64

M65

V68

G69

L70

G71

L72

Y73

V74

M75

F76

A77

V78

A79


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


Chain E:

M1

E2

N3

L4

L8

L9

Y10

M11

A12

A13

A14

V15

M16

M17

G18

L19

A20

A21

I22

G23

A24

G27

I28

L31

F35

L36

A39

A40

R41

Q42

P43

I46

P47

L48

L49

R50

T51

Q52

F53

F54

I55

V56

M57

G58

L59

V60

D61

A62

I63

P64

M65

V68

G69

L70

G71

L72

Y73

V74

M75

F76

A77

V78

A79


Chain F:

M1

E2

N3

L4

L8

L9

Y10

M11

A12

A13

A14

V15

M16

M17

G18

L19

A20

A21

I22

G23

A24

G27

I28

L31

F35

L36

A39

A40

R41

Q42

P43

I46

P47

L48

L49

R50

T51

Q52

F53

F54

I55

V56

M57

G58

L59

V60

D61

A62

I63

P64

M65

V68

G69

L70

G71

L72

Y73

V74

M75

F76

A77

V78

A79


Chain G:

M1

E2

N3

L4

L8

L9

Y10

M11

A12

A13

A14

V15

M16

M17

G18

L19

A20

A21

I22

G23

A24

G27

I28

L31

F35

A39

A40

R41

Q42

P43

I46

P47

L48

L49

R50

T51

Q52

F53

F54

I55

V56

M57

G58

L59

V60

D61

A62

I63

P64

M65

V68

G69

L70

G71

L72

Y73

V74

M75

F76

A77

V78

A79


Chain H:

M1

E2

N3

L4

L8

L9

Y10

M11

A12

A13

A14

V15

M16

M17

G18

L19

A20

A21

I22

G23

A24

A25

I26

G27

I28

G29

I30

L31

F35

A39

A40

R41

Q42

P43

I46

P47

L48

L49

R50

T51

Q52

F53

F54

I55

V56

M57

G58

L59

V60

D61

A62

I63

P64

M65

V68

G69

L70

G71

L72

Y73

V74

M75

F76

A77

V78

A79


Chain I:

M1

E2

N3

L4

L8

L9

Y10

M11

A12

A13

A14

V15

M16

M17

G18

L19

A20

A21

I22

G23

A24

A25

I26

G27

I28

G29

I30

L31

F35

A39

A40

R41

Q42

P43

I46

P47

L48

L49

R50

T51

Q52

F53

F54

I55

V56

M57

G58

L59

V60

D61

A62

I63

P64

M65

V68

G69

L70

G71

L72

Y73

V74

M75

F76

A77

V78

A79


Chain J:


M1

E2

N3

L4

L8

L9

Y10

M11

A12

A13

A14

V15

M16

M17

G18

L19

A20

A21

I22

G23

A24

G27

I28

L31

F35

L36

A39

A40

R41

Q42

P43

I46

P47

L48

L49

R50

T51

Q52

F53

F54

I55

V56

M57

G58

L59

V60

D61

A62

I63

P64

M65

V68

G69

L70

G71

L72

Y73

V74

M75

F76

A77

V78

A79


Chain K:

M1

E2

N3

L4

L8

L9

Y10

M11

A12

A13

A14

V15

M16

M17

G18

L19

A20

A21

I22

G23

A24

G27

I28

L31

F35

L36

A39

A40

R41

Q42

P43

I46

P47

L48

L49

R50

T51

Q52

F53

F54

I55

V56

M57

G58

L59

V60

D61

A62

I63

P64

M65

V68

G69

L70

G71

L72

Y73

V74

M75

F76

A77

V78

A79


Chain L:

M1

L4

D7

L8

L9

Y10

M11

A12

A13

A14

V15

M16

M17

G18

L19

A20

A21

I22

G23

A24

A25

I26

G27

I28

L31

K34

F35

L36

A40

R41

Q42

P43

D44

L45

I46

P47

L48

L49

R50

T51

Q52

F53

F54

I55

V56

V60

D61

A62

I63

P64

M65

I66

A67

V68

G69

L70

G71

L72

Y73

V74

M75

F76

A77

V78

A79

• Molecule 2: ATP SYNTHASE SUBUNIT A

Chain M:

H95

G96

K97

S98

K99

L100

I101

A102

P103

L104

A105

L106

T107

I108

F109

V110

W111

V112

F113

L114

M118

D119

L120

L121

P122

I123

D124

L125

L126

P127

V133

L134

G135

L136

P137

A138

L139

R140

V141

V142

P143

S144

A145

D146

V147

N148

V149

T150

L151

S152

L155

G156

V157

F158

I159

L160

I161

L162

F163

I166

K169

GLY

ILE

GLY

GLY

PHE

THR

LYS

GLU

LEU

THR

LEU

GLN

PRO

PHE

ASN

HIS

TRP

ALA

PHE

ILE

PRO

VAL

ASN

LEU

ILE

LEU

GLU

GLY

VAL

S199

L200

L201

S202

K203

P204

V205

S206

L207

G208

L211

F212

M215

Y216

A217

G218

E219

L220

I221

F222

I223

L224

I225

A226

G227

L228

L229

P230

S233

Q234

W235

I236

L237

N238

V239

P240

I243

F244

H245

I246

L247

I248

I249

T250

L251

I255

F256

M257

V258

L259

T260

I261

V262

Y263

L264

S265

MET

ALA

SER

GLU

GLU

HIS


5 Re�nement protocol and experimental data overview iO

The models were re�ned using the following method: torsion angle dynamics.

Of the 20 calculated structures, 1 were deposited, based on the following criterion: structures withthe least restraint violations.

The following table shows the software used for structure solution, optimisation and re�nement.

Software name Classi�cation VersionCNS structure solution 0.5CNS re�nement 0.5

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 iO

6.1 Standard geometry iO

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

There are no bond-length outliers.

There are no bond-angle outliers.

There are no chirality outliers.

There are no planarity outliers.

6.2 Too-close contacts iO

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 575 616 616 691 B 575 616 616 751 C 575 616 616 761 D 575 616 616 791 E 575 616 616 801 F 575 616 616 721 G 575 616 616 721 H 575 616 616 731 I 575 616 616 751 J 575 616 616 741 K 575 616 616 721 L 575 616 616 782 M 1130 1227 1220 140All All 8030 8619 8612 963

The all-atom clashscore is de�ned as the number of clashes found per 1000 atoms (includinghydrogen atoms). The all-atom clashscore for this structure is 58.

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

Atom-1 Atom-2 Clash(Å) Distance(Å)1:H:72:LEU:HD22 1:I:73:TYR:CZ 0.86 2.051:L:40:ALA:HB2 1:L:49:LEU:HD11 0.85 1.462:M:249:ILE:HD12 2:M:250:THR:N 0.85 1.86

Continued on next page...

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)1:L:24:ALA:HB1 1:L:60:VAL:HG12 0.84 1.441:C:22:ILE:HD12 1:C:23:GLY:N 0.84 1.881:A:22:ILE:HD12 1:A:23:GLY:N 0.84 1.881:B:22:ILE:HD12 1:B:23:GLY:N 0.84 1.871:K:22:ILE:HD12 1:K:23:GLY:N 0.84 1.881:H:22:ILE:HD12 1:H:23:GLY:N 0.84 1.882:M:211:LEU:HD12 2:M:212:PHE:N 0.84 1.871:G:22:ILE:HD12 1:G:23:GLY:N 0.84 1.881:E:22:ILE:HD12 1:E:23:GLY:N 0.83 1.881:L:56:VAL:O 1:L:60:VAL:HG23 0.83 1.71

1:I:72:LEU:HD22 1:J:73:TYR:CZ 0.83 2.081:F:22:ILE:HD12 1:F:23:GLY:N 0.83 1.881:I:22:ILE:HD12 1:I:23:GLY:N 0.83 1.881:D:22:ILE:HD12 1:D:23:GLY:N 0.83 1.881:J:22:ILE:HD12 1:J:23:GLY:N 0.83 1.88

2:M:224:LEU:HD12 2:M:225:ILE:N 0.82 1.882:M:217:ALA:O 2:M:221:ILE:HG22 0.81 1.751:A:70:LEU:O 1:A:74:VAL:HG23 0.81 1.761:C:70:LEU:O 1:C:74:VAL:HG23 0.81 1.761:L:25:ALA:O 1:L:28:ILE:HG22 0.81 1.751:K:70:LEU:O 1:K:74:VAL:HG23 0.81 1.761:G:70:LEU:O 1:G:74:VAL:HG23 0.81 1.76

1:C:72:LEU:HD22 1:D:73:TYR:CZ 0.81 2.111:I:70:LEU:O 1:I:74:VAL:HG23 0.81 1.76

1:A:72:LEU:HD22 1:B:73:TYR:CZ 0.80 2.101:F:70:LEU:O 1:F:74:VAL:HG23 0.80 1.761:E:70:LEU:O 1:E:74:VAL:HG23 0.80 1.76

1:E:72:LEU:HD22 1:F:73:TYR:CZ 0.80 2.121:H:70:LEU:O 1:H:74:VAL:HG23 0.80 1.761:J:70:LEU:O 1:J:74:VAL:HG23 0.80 1.761:B:70:LEU:O 1:B:74:VAL:HG23 0.80 1.761:D:70:LEU:O 1:D:74:VAL:HG23 0.80 1.76

1:D:72:LEU:HD22 1:E:73:TYR:CZ 0.80 2.111:C:16:MET:CE 1:C:72:LEU:HD12 0.79 2.08

2:M:142:VAL:HG13 2:M:220:LEU:HD12 0.79 1.541:D:16:MET:CE 1:D:72:LEU:HD12 0.79 2.071:J:16:MET:CE 1:J:72:LEU:HD12 0.79 2.071:G:16:MET:CE 1:G:72:LEU:HD12 0.79 2.071:L:18:GLY:O 1:L:22:ILE:HD13 0.79 1.77

1:F:72:LEU:HD22 1:G:73:TYR:CZ 0.79 2.131:F:16:MET:CE 1:F:72:LEU:HD12 0.79 2.081:A:16:MET:CE 1:A:72:LEU:HD12 0.78 2.07




Atom-1 Atom-2 Clash(Å) Distance(Å)1:B:72:LEU:HD22 1:C:73:TYR:CZ 0.78 2.121:K:16:MET:CE 1:K:72:LEU:HD12 0.78 2.071:E:16:MET:CE 1:E:72:LEU:HD12 0.78 2.071:B:16:MET:CE 1:B:72:LEU:HD12 0.78 2.081:H:16:MET:CE 1:H:72:LEU:HD12 0.78 2.071:J:72:LEU:HD22 1:K:73:TYR:CZ 0.78 2.141:I:16:MET:CE 1:I:72:LEU:HD12 0.78 2.07

1:G:72:LEU:HD22 1:H:73:TYR:CZ 0.78 2.131:L:42:GLN:OE1 1:L:45:LEU:HD22 0.76 1.801:L:48:LEU:HD11 1:L:52:GLN:OE1 0.74 1.831:D:8:LEU:HD21 1:E:11:MET:HB2 0.72 1.612:M:137:PRO:O 2:M:141:VAL:HG23 0.72 1.831:J:64:PRO:O 1:J:68:VAL:HG23 0.72 1.851:K:64:PRO:O 1:K:68:VAL:HG23 0.72 1.851:H:64:PRO:O 1:H:68:VAL:HG23 0.72 1.851:A:64:PRO:O 1:A:68:VAL:HG23 0.72 1.851:E:8:LEU:HD21 1:F:11:MET:HB2 0.71 1.601:L:9:LEU:HD11 1:L:75:MET:HG3 0.71 1.601:K:20:ALA:HB3 1:K:65:MET:HG2 0.71 1.621:G:64:PRO:O 1:G:68:VAL:HG23 0.71 1.851:I:64:PRO:O 1:I:68:VAL:HG23 0.71 1.851:B:64:PRO:O 1:B:68:VAL:HG23 0.71 1.85

1:C:20:ALA:HB3 1:C:65:MET:HG2 0.71 1.621:L:19:LEU:HD12 1:L:20:ALA:N 0.71 2.012:M:237:LEU:O 2:M:237:LEU:HD23 0.71 1.841:B:20:ALA:HB3 1:B:65:MET:HG2 0.71 1.621:D:64:PRO:O 1:D:68:VAL:HG23 0.71 1.85

1:J:48:LEU:HD23 1:J:48:LEU:O 0.71 1.861:I:20:ALA:HB3 1:I:65:MET:HG2 0.71 1.621:B:48:LEU:O 1:B:48:LEU:HD23 0.71 1.861:E:64:PRO:O 1:E:68:VAL:HG23 0.71 1.851:F:20:ALA:HB3 1:F:65:MET:HG2 0.71 1.621:H:20:ALA:HB3 1:H:65:MET:HG2 0.71 1.631:C:64:PRO:O 1:C:68:VAL:HG23 0.70 1.85

1:E:48:LEU:HD23 1:E:48:LEU:O 0.70 1.861:F:48:LEU:HD23 1:F:48:LEU:O 0.70 1.861:I:48:LEU:O 1:I:48:LEU:HD23 0.70 1.86

2:M:246:ILE:HD12 2:M:249:ILE:HD11 0.70 1.621:D:48:LEU:O 1:D:48:LEU:HD23 0.70 1.86

1:G:20:ALA:HB3 1:G:65:MET:HG2 0.70 1.621:G:48:LEU:O 1:G:48:LEU:HD23 0.70 1.861:F:64:PRO:O 1:F:68:VAL:HG23 0.70 1.85




Atom-1 Atom-2 Clash(Å) Distance(Å)1:D:20:ALA:HB3 1:D:65:MET:HG2 0.70 1.621:A:48:LEU:HD23 1:A:48:LEU:O 0.70 1.861:J:20:ALA:HB3 1:J:65:MET:HG2 0.70 1.631:C:48:LEU:HD23 1:C:48:LEU:O 0.70 1.861:K:48:LEU:O 1:K:48:LEU:HD23 0.70 1.86

1:H:48:LEU:HD23 1:H:48:LEU:O 0.70 1.861:A:20:ALA:HB3 1:A:65:MET:HG2 0.69 1.621:E:20:ALA:HB3 1:E:65:MET:HG2 0.69 1.631:L:40:ALA:CB 1:L:49:LEU:HD11 0.69 2.151:L:24:ALA:CB 1:L:60:VAL:HG12 0.69 2.171:L:52:GLN:O 1:L:56:VAL:HG23 0.69 1.88

1:C:35:PHE:CD1 1:D:36:LEU:HD22 0.69 2.231:E:35:PHE:CD1 1:F:36:LEU:HD22 0.69 2.231:D:35:PHE:CD1 1:E:36:LEU:HD22 0.68 2.231:K:16:MET:HE2 1:K:72:LEU:HD12 0.68 1.661:L:70:LEU:HD23 1:L:70:LEU:O 0.67 1.892:M:145:ALA:HB1 2:M:219:GLU:CG 0.67 2.191:C:8:LEU:HD22 1:C:11:MET:CE 0.66 2.201:I:8:LEU:HD22 1:I:11:MET:CE 0.66 2.211:A:20:ALA:HB3 1:A:65:MET:CG 0.66 2.211:D:20:ALA:HB3 1:D:65:MET:CG 0.66 2.211:K:8:LEU:HD22 1:K:11:MET:CE 0.66 2.201:H:8:LEU:HD22 1:H:11:MET:CE 0.66 2.201:G:8:LEU:HD22 1:G:11:MET:CE 0.66 2.201:J:20:ALA:HB3 1:J:65:MET:CG 0.66 2.211:B:8:LEU:HD22 1:B:11:MET:CE 0.66 2.201:F:8:LEU:HD22 1:F:11:MET:CE 0.66 2.201:E:8:LEU:HD22 1:E:11:MET:CE 0.66 2.201:B:20:ALA:HB3 1:B:65:MET:CG 0.66 2.211:D:8:LEU:HD22 1:D:11:MET:CE 0.66 2.201:F:20:ALA:HB3 1:F:65:MET:CG 0.66 2.211:A:8:LEU:HD22 1:A:11:MET:CE 0.65 2.201:K:20:ALA:HB3 1:K:65:MET:CG 0.65 2.211:L:12:ALA:O 1:L:16:MET:HB2 0.65 1.90

1:C:20:ALA:HB3 1:C:65:MET:CG 0.65 2.211:F:19:LEU:HD23 1:G:18:GLY:HA3 0.65 1.691:I:20:ALA:HB3 1:I:65:MET:CG 0.65 2.211:J:8:LEU:HD22 1:J:11:MET:CE 0.65 2.201:D:8:LEU:HD13 1:D:8:LEU:O 0.65 1.921:H:20:ALA:HB3 1:H:65:MET:CG 0.65 2.211:L:11:MET:O 1:L:15:VAL:HG23 0.65 1.921:E:8:LEU:O 1:E:8:LEU:HD13 0.65 1.92




Atom-1 Atom-2 Clash(Å) Distance(Å)1:F:16:MET:HE2 1:F:72:LEU:HD12 0.65 1.681:L:40:ALA:HB2 1:L:49:LEU:CD1 0.65 2.201:E:20:ALA:HB3 1:E:65:MET:CG 0.65 2.212:M:215:MET:HB3 2:M:249:ILE:HG22 0.64 1.681:G:20:ALA:HB3 1:G:65:MET:CG 0.64 2.211:B:35:PHE:CD1 1:C:36:LEU:HD22 0.64 2.272:M:201:LEU:H 2:M:201:LEU:HD23 0.64 1.521:F:8:LEU:HD21 1:G:11:MET:HB2 0.64 1.691:F:8:LEU:HD13 1:F:8:LEU:O 0.64 1.921:K:8:LEU:O 1:K:8:LEU:HD13 0.64 1.93

2:M:100:LEU:O 2:M:103:PRO:HD2 0.64 1.922:M:151:LEU:HD23 2:M:151:LEU:O 0.64 1.93

1:C:8:LEU:O 1:C:8:LEU:HD13 0.64 1.931:L:36:LEU:HD12 1:L:49:LEU:HD22 0.64 1.691:G:8:LEU:HD13 1:G:8:LEU:O 0.64 1.931:B:18:GLY:O 1:B:22:ILE:HG23 0.63 1.941:G:18:GLY:O 1:G:22:ILE:HG23 0.63 1.94

1:L:74:VAL:HG13 1:L:75:MET:SD 0.63 2.331:I:8:LEU:O 1:I:8:LEU:HD13 0.63 1.931:J:18:GLY:O 1:J:22:ILE:HG23 0.63 1.94

2:M:100:LEU:HD12 2:M:101:ILE:N 0.63 2.071:A:8:LEU:O 1:A:8:LEU:HD13 0.63 1.931:C:18:GLY:O 1:C:22:ILE:HG23 0.63 1.94

2:M:259:LEU:HD23 2:M:259:LEU:O 0.63 1.941:F:18:GLY:O 1:F:22:ILE:HG23 0.63 1.941:E:18:GLY:O 1:E:22:ILE:HG23 0.63 1.94

2:M:149:VAL:HG22 2:M:212:PHE:CZ 0.63 2.281:K:18:GLY:O 1:K:22:ILE:HG23 0.63 1.931:B:8:LEU:O 1:B:8:LEU:HD13 0.63 1.93

1:C:16:MET:HE2 1:C:72:LEU:HD12 0.63 1.711:H:8:LEU:O 1:H:8:LEU:HD13 0.63 1.931:L:45:LEU:O 1:L:48:LEU:HB3 0.63 1.942:M:140:ARG:O 2:M:143:PRO:HD2 0.62 1.941:J:8:LEU:HD13 1:J:8:LEU:O 0.62 1.932:M:227:GLY:CA 2:M:237:LEU:HD12 0.62 2.241:H:18:GLY:O 1:H:22:ILE:HG23 0.62 1.941:E:9:LEU:O 1:E:12:ALA:HB3 0.62 1.95

1:J:35:PHE:CD1 1:K:36:LEU:HD22 0.62 2.291:A:18:GLY:O 1:A:22:ILE:HG23 0.62 1.931:D:18:GLY:O 1:D:22:ILE:HG23 0.62 1.941:G:9:LEU:O 1:G:12:ALA:HB3 0.62 1.951:K:9:LEU:O 1:K:12:ALA:HB3 0.62 1.95




Atom-1 Atom-2 Clash(Å) Distance(Å)1:A:9:LEU:O 1:A:12:ALA:HB3 0.62 1.95

1:C:28:ILE:HD11 1:C:59:LEU:HA 0.62 1.711:F:49:LEU:O 1:F:49:LEU:HD12 0.62 1.95

1:H:49:LEU:HD12 1:H:49:LEU:O 0.62 1.951:D:9:LEU:O 1:D:12:ALA:HB3 0.62 1.951:H:9:LEU:O 1:H:12:ALA:HB3 0.62 1.951:I:49:LEU:O 1:I:49:LEU:HD12 0.62 1.951:L:77:ALA:CA 2:M:224:LEU:HD22 0.62 2.251:E:9:LEU:HD13 1:E:76:PHE:HB2 0.61 1.721:I:9:LEU:O 1:I:12:ALA:HB3 0.61 1.95

1:D:9:LEU:HD13 1:D:76:PHE:HB2 0.61 1.721:I:18:GLY:O 1:I:22:ILE:HG23 0.61 1.94

1:A:28:ILE:HD11 1:A:59:LEU:HA 0.61 1.721:E:49:LEU:O 1:E:49:LEU:HD12 0.61 1.951:K:49:LEU:O 1:K:49:LEU:HD12 0.61 1.95

1:D:49:LEU:HD12 1:D:49:LEU:O 0.61 1.951:B:9:LEU:O 1:B:12:ALA:HB3 0.61 1.95

1:J:49:LEU:HD12 1:J:49:LEU:O 0.61 1.951:B:49:LEU:HD12 1:B:49:LEU:O 0.61 1.951:A:9:LEU:HD13 1:A:76:PHE:HB2 0.61 1.721:D:28:ILE:HD11 1:D:59:LEU:HA 0.61 1.711:F:8:LEU:HD12 1:G:10:TYR:HB3 0.61 1.731:G:49:LEU:HD12 1:G:49:LEU:O 0.61 1.951:H:28:ILE:HD11 1:H:59:LEU:HA 0.61 1.721:J:9:LEU:O 1:J:12:ALA:HB3 0.61 1.95

2:M:145:ALA:HB1 2:M:219:GLU:HG2 0.61 1.721:D:8:LEU:HD12 1:E:10:TYR:HB3 0.61 1.721:F:9:LEU:O 1:F:12:ALA:HB3 0.61 1.95

1:B:28:ILE:HD11 1:B:59:LEU:HA 0.61 1.711:C:9:LEU:O 1:C:12:ALA:HB3 0.61 1.95

1:I:9:LEU:HD13 1:I:76:PHE:HB2 0.61 1.722:M:163:PHE:O 2:M:166:ILE:HG22 0.61 1.961:J:28:ILE:HD11 1:J:59:LEU:HA 0.61 1.711:A:49:LEU:O 1:A:49:LEU:HD12 0.60 1.95

1:C:49:LEU:HD12 1:C:49:LEU:O 0.60 1.951:E:28:ILE:HD11 1:E:59:LEU:HA 0.60 1.711:G:28:ILE:HD11 1:G:59:LEU:HA 0.60 1.721:I:16:MET:HE2 1:I:72:LEU:HD12 0.60 1.721:F:9:LEU:HD13 1:F:76:PHE:HB2 0.60 1.721:J:9:LEU:HD13 1:J:76:PHE:HB2 0.60 1.721:L:72:LEU:HD12 1:L:73:TYR:N 0.60 2.101:K:28:ILE:HD11 1:K:59:LEU:HA 0.60 1.71




Atom-1 Atom-2 Clash(Å) Distance(Å)1:K:9:LEU:HD13 1:K:76:PHE:HB2 0.60 1.721:B:9:LEU:HD13 1:B:76:PHE:HB2 0.60 1.721:L:17:MET:SD 1:L:68:VAL:HG23 0.60 2.371:C:9:LEU:HD13 1:C:76:PHE:HB2 0.60 1.72

2:M:133:VAL:HG22 2:M:133:VAL:O 0.60 1.972:M:135:GLY:O 2:M:139:LEU:HD23 0.60 1.961:F:28:ILE:HD11 1:F:59:LEU:HA 0.60 1.721:C:8:LEU:HD21 1:D:11:MET:HB2 0.60 1.741:H:9:LEU:HD13 1:H:76:PHE:HB2 0.60 1.721:E:16:MET:HE1 1:E:72:LEU:HD12 0.59 1.722:M:201:LEU:C 2:M:204:PRO:HD2 0.59 2.171:I:28:ILE:HD11 1:I:59:LEU:HA 0.59 1.711:G:19:LEU:HD23 1:H:18:GLY:HA3 0.59 1.711:B:8:LEU:HD12 1:C:10:TYR:HB3 0.59 1.751:F:10:TYR:CE2 1:F:73:TYR:CE2 0.59 2.911:E:19:LEU:HD23 1:F:18:GLY:HA3 0.59 1.741:H:10:TYR:CE2 1:H:73:TYR:CE2 0.59 2.911:J:10:TYR:CE2 1:J:73:TYR:CE2 0.59 2.911:J:8:LEU:HD12 1:K:10:TYR:HB3 0.59 1.741:A:8:LEU:HD12 1:B:10:TYR:HB3 0.59 1.751:E:10:TYR:CE2 1:E:73:TYR:CE2 0.59 2.911:E:8:LEU:HD12 1:F:10:TYR:HB3 0.59 1.721:G:9:LEU:HD13 1:G:76:PHE:HB2 0.59 1.721:L:73:TYR:O 1:L:77:ALA:HB3 0.59 1.98

1:D:10:TYR:CE2 1:D:73:TYR:CE2 0.59 2.911:G:16:MET:HE1 1:G:72:LEU:HD12 0.59 1.751:A:35:PHE:CD1 1:B:36:LEU:HD22 0.59 2.331:J:16:MET:HE2 1:J:72:LEU:HD12 0.59 1.742:M:155:LEU:O 2:M:155:LEU:HD13 0.59 1.971:I:10:TYR:CE2 1:I:73:TYR:CE2 0.58 2.911:D:31:LEU:HD22 1:D:54:PHE:CG 0.58 2.341:B:16:MET:HE1 1:B:72:LEU:HD12 0.58 1.741:B:10:TYR:CE2 1:B:73:TYR:CE2 0.58 2.911:K:31:LEU:HD22 1:K:54:PHE:CG 0.58 2.342:M:114:LEU:HD21 2:M:152:SER:HA 0.58 1.74

1:E:52:GLN:O 1:E:56:VAL:HG23 0.58 1.991:G:31:LEU:HD22 1:G:54:PHE:CG 0.58 2.341:G:10:TYR:CE2 1:G:73:TYR:CE2 0.58 2.911:G:8:LEU:HD21 1:H:11:MET:HB2 0.58 1.751:J:52:GLN:O 1:J:56:VAL:HG23 0.58 1.991:K:52:GLN:O 1:K:56:VAL:HG23 0.58 1.991:L:46:ILE:N 1:L:47:PRO:HD2 0.58 2.14




Atom-1 Atom-2 Clash(Å) Distance(Å)1:B:52:GLN:O 1:B:56:VAL:HG23 0.58 1.99

1:G:8:LEU:HD12 1:H:10:TYR:HB3 0.58 1.741:H:31:LEU:HD22 1:H:54:PHE:CG 0.58 2.34

1:I:63:ILE:N 1:I:64:PRO:CD 0.58 2.672:M:156:GLY:O 2:M:159:ILE:HG22 0.58 1.981:A:52:GLN:O 1:A:56:VAL:HG23 0.58 1.99

1:A:10:TYR:CE2 1:A:73:TYR:CE2 0.58 2.911:D:52:GLN:O 1:D:56:VAL:HG23 0.58 1.99

1:I:31:LEU:HD22 1:I:54:PHE:CG 0.58 2.341:K:10:TYR:CE2 1:K:73:TYR:CE2 0.58 2.911:L:17:MET:HA 1:L:17:MET:HE2 0.58 1.741:C:10:TYR:CE2 1:C:73:TYR:CE2 0.58 2.911:F:52:GLN:O 1:F:56:VAL:HG23 0.58 1.991:G:52:GLN:O 1:G:56:VAL:HG23 0.58 1.99

1:H:28:ILE:HD11 1:H:59:LEU:CA 0.58 2.292:M:201:LEU:O 2:M:205:VAL:HG23 0.58 1.99

2:M:221:ILE:HG23 2:M:222:PHE:HD1 0.58 1.571:C:63:ILE:N 1:C:64:PRO:CD 0.58 2.671:K:63:ILE:N 1:K:64:PRO:CD 0.58 2.672:M:146:ASP:O 2:M:149:VAL:HG12 0.58 1.982:M:247:LEU:O 2:M:247:LEU:HD13 0.58 1.991:D:63:ILE:N 1:D:64:PRO:CD 0.57 2.67

1:F:28:ILE:HD11 1:F:59:LEU:CA 0.57 2.291:I:28:ILE:HD11 1:I:59:LEU:CA 0.57 2.29

2:M:251:LEU:HD23 2:M:251:LEU:O 0.57 1.991:A:31:LEU:HD22 1:A:54:PHE:CG 0.57 2.341:F:63:ILE:N 1:F:64:PRO:CD 0.57 2.671:H:63:ILE:N 1:H:64:PRO:CD 0.57 2.671:I:52:GLN:O 1:I:56:VAL:HG23 0.57 1.991:J:63:ILE:N 1:J:64:PRO:CD 0.57 2.67

1:C:31:LEU:HD22 1:C:54:PHE:CG 0.57 2.341:F:31:LEU:HD22 1:F:54:PHE:CG 0.57 2.342:M:143:PRO:O 2:M:147:VAL:HG23 0.57 1.991:C:28:ILE:HD11 1:C:59:LEU:CA 0.57 2.291:E:28:ILE:HD11 1:E:59:LEU:CA 0.57 2.291:J:31:LEU:HD22 1:J:54:PHE:CG 0.57 2.341:J:28:ILE:HD11 1:J:59:LEU:CA 0.57 2.291:K:28:ILE:HD11 1:K:59:LEU:CA 0.57 2.291:B:28:ILE:HD11 1:B:59:LEU:CA 0.57 2.291:H:52:GLN:O 1:H:56:VAL:HG23 0.57 1.99

1:A:28:ILE:HD11 1:A:59:LEU:CA 0.57 2.291:G:63:ILE:N 1:G:64:PRO:CD 0.57 2.67




Atom-1 Atom-2 Clash(Å) Distance(Å)1:C:52:GLN:O 1:C:56:VAL:HG23 0.57 1.992:M:255:ILE:O 2:M:258:VAL:HG22 0.57 2.001:A:63:ILE:N 1:A:64:PRO:CD 0.57 2.67

1:B:31:LEU:HD22 1:B:54:PHE:CG 0.57 2.341:D:28:ILE:HD11 1:D:59:LEU:CA 0.57 2.291:G:28:ILE:HD11 1:G:59:LEU:CA 0.57 2.292:M:247:LEU:C 2:M:247:LEU:HD13 0.57 2.191:H:8:LEU:HD12 1:I:10:TYR:HB3 0.57 1.771:E:63:ILE:N 1:E:64:PRO:CD 0.56 2.671:B:63:ILE:N 1:B:64:PRO:CD 0.56 2.67

1:E:31:LEU:HD22 1:E:54:PHE:CG 0.56 2.341:L:19:LEU:C 1:L:19:LEU:HD12 0.56 2.202:M:259:LEU:C 2:M:259:LEU:HD23 0.56 2.211:A:46:ILE:N 1:A:46:ILE:HD12 0.56 2.161:E:16:MET:O 1:E:65:MET:HG2 0.56 2.011:I:46:ILE:N 1:I:46:ILE:HD12 0.56 2.16

1:E:72:LEU:HD22 1:F:73:TYR:OH 0.56 2.011:K:16:MET:O 1:K:65:MET:HG2 0.56 2.011:C:8:LEU:HD12 1:D:10:TYR:HB3 0.56 1.761:D:16:MET:HE2 1:D:72:LEU:HD12 0.56 1.771:D:16:MET:O 1:D:65:MET:HG2 0.56 2.011:H:46:ILE:N 1:H:46:ILE:HD12 0.56 2.16

2:M:243:ILE:HG23 2:M:244:PHE:HD1 0.56 1.601:C:16:MET:O 1:C:65:MET:HG2 0.56 2.01

1:L:45:LEU:HD23 1:L:48:LEU:HD22 0.56 1.771:E:46:ILE:N 1:E:46:ILE:HD12 0.56 2.16

1:E:20:ALA:HB3 1:E:65:MET:CB 0.56 2.311:F:46:ILE:N 1:F:46:ILE:HD12 0.56 2.161:I:16:MET:O 1:I:65:MET:HG2 0.56 2.01

1:K:46:ILE:HD12 1:K:46:ILE:N 0.56 2.161:L:72:LEU:HD12 1:L:72:LEU:C 0.56 2.211:D:72:LEU:HD22 1:E:73:TYR:OH 0.55 2.011:G:16:MET:O 1:G:65:MET:HG2 0.55 2.011:H:20:ALA:HB3 1:H:65:MET:CB 0.55 2.311:L:63:ILE:HB 1:L:64:PRO:HD3 0.55 1.771:A:20:ALA:HB3 1:A:65:MET:CB 0.55 2.311:D:46:ILE:HD12 1:D:46:ILE:N 0.55 2.161:F:72:LEU:HD22 1:G:73:TYR:OH 0.55 2.011:A:16:MET:HE2 1:A:72:LEU:HD12 0.55 1.781:C:46:ILE:N 1:C:46:ILE:HD12 0.55 2.16

1:G:20:ALA:HB3 1:G:65:MET:CB 0.55 2.311:J:19:LEU:HD23 1:K:18:GLY:HA3 0.55 1.79




Atom-1 Atom-2 Clash(Å) Distance(Å)1:J:46:ILE:N 1:J:46:ILE:HD12 0.55 2.161:F:16:MET:O 1:F:65:MET:HG2 0.55 2.01

1:L:72:LEU:HD22 2:M:221:ILE:HB 0.55 1.771:D:20:ALA:HB3 1:D:65:MET:CB 0.55 2.311:H:16:MET:O 1:H:65:MET:HG2 0.55 2.011:I:20:ALA:HB3 1:I:65:MET:CB 0.55 2.311:K:20:ALA:HB3 1:K:65:MET:CB 0.55 2.312:M:251:LEU:HD23 2:M:251:LEU:C 0.55 2.211:A:16:MET:O 1:A:65:MET:HG2 0.55 2.01

1:A:16:MET:HE1 1:A:72:LEU:HD12 0.55 1.791:C:54:PHE:CE1 1:D:55:ILE:HG21 0.55 2.361:C:20:ALA:HB3 1:C:65:MET:CB 0.55 2.311:F:20:ALA:HB3 1:F:65:MET:CB 0.55 2.311:G:46:ILE:HD12 1:G:46:ILE:N 0.55 2.161:J:20:ALA:HB3 1:J:65:MET:CB 0.55 2.311:L:17:MET:O 1:L:21:ALA:CB 0.55 2.55

2:M:155:LEU:HD13 2:M:155:LEU:C 0.55 2.222:M:233:SER:O 2:M:237:LEU:CB 0.55 2.551:B:20:ALA:HB3 1:B:65:MET:CB 0.55 2.312:M:226:ALA:O 2:M:230:PRO:CD 0.55 2.552:M:264:LEU:C 2:M:264:LEU:HD23 0.55 2.221:B:16:MET:O 1:B:65:MET:HG2 0.55 2.011:J:16:MET:O 1:J:65:MET:HG2 0.55 2.011:L:36:LEU:HA 1:L:49:LEU:HD22 0.55 1.782:M:139:LEU:O 2:M:143:PRO:HD3 0.55 2.021:B:46:ILE:N 1:B:46:ILE:HD12 0.54 2.16

1:H:16:MET:HE1 1:H:72:LEU:HD12 0.54 1.791:I:8:LEU:HD12 1:J:10:TYR:HB3 0.54 1.78

2:M:151:LEU:HD23 2:M:151:LEU:C 0.54 2.211:B:54:PHE:CE1 1:C:55:ILE:HG21 0.54 2.371:D:19:LEU:HD23 1:E:18:GLY:HA3 0.54 1.781:A:72:LEU:HD22 1:B:73:TYR:OH 0.54 2.022:M:221:ILE:HG23 2:M:222:PHE:CD1 0.54 2.382:M:259:LEU:O 2:M:262:VAL:HG12 0.54 2.031:H:16:MET:HE3 1:H:72:LEU:HD12 0.54 1.791:F:48:LEU:HD23 1:F:48:LEU:C 0.53 2.241:J:48:LEU:HD23 1:J:48:LEU:C 0.53 2.231:A:48:LEU:C 1:A:48:LEU:HD23 0.53 2.23

1:C:72:LEU:HD22 1:D:73:TYR:OH 0.53 2.031:B:48:LEU:C 1:B:48:LEU:HD23 0.53 2.241:H:48:LEU:C 1:H:48:LEU:HD23 0.53 2.23

1:I:48:LEU:HD23 1:I:48:LEU:C 0.53 2.24Continued on next page...



Atom-1 Atom-2 Clash(Å) Distance(Å)1:D:48:LEU:C 1:D:48:LEU:HD23 0.53 2.23

1:H:19:LEU:HD23 1:I:18:GLY:HA3 0.53 1.801:K:48:LEU:C 1:K:48:LEU:HD23 0.53 2.24

1:C:19:LEU:HD23 1:D:18:GLY:HA3 0.53 1.791:H:60:VAL:HG12 1:H:60:VAL:O 0.53 2.041:K:60:VAL:HG12 1:K:60:VAL:O 0.53 2.041:B:19:LEU:HD23 1:C:18:GLY:HA3 0.53 1.811:G:48:LEU:C 1:G:48:LEU:HD23 0.53 2.242:M:239:VAL:O 2:M:243:ILE:HG22 0.53 2.042:M:99:LYS:O 2:M:103:PRO:HD3 0.53 2.04

1:C:48:LEU:HD23 1:C:48:LEU:C 0.53 2.241:L:63:ILE:CB 1:L:64:PRO:HD3 0.53 2.342:M:233:SER:O 2:M:237:LEU:HB3 0.53 2.031:B:60:VAL:HG12 1:B:60:VAL:O 0.52 2.041:J:60:VAL:O 1:J:60:VAL:HG12 0.52 2.04

1:G:72:LEU:HD22 1:H:73:TYR:OH 0.52 2.031:C:60:VAL:HG12 1:C:60:VAL:O 0.52 2.041:L:77:ALA:HA 2:M:224:LEU:HD22 0.52 1.811:L:9:LEU:O 1:L:12:ALA:HB3 0.52 2.03

1:E:48:LEU:HD23 1:E:48:LEU:C 0.52 2.241:L:36:LEU:CD1 1:L:49:LEU:HD13 0.52 2.341:A:60:VAL:HG12 1:A:60:VAL:O 0.52 2.041:C:9:LEU:HD23 1:C:9:LEU:C 0.52 2.251:D:16:MET:HE1 1:D:72:LEU:HD12 0.52 1.801:F:60:VAL:HG12 1:F:60:VAL:O 0.52 2.041:I:60:VAL:HG12 1:I:60:VAL:O 0.52 2.041:I:9:LEU:HD23 1:I:9:LEU:C 0.52 2.252:M:139:LEU:O 2:M:143:PRO:CD 0.52 2.581:G:60:VAL:HG12 1:G:60:VAL:O 0.52 2.041:L:46:ILE:HD12 1:L:46:ILE:H 0.52 1.651:D:60:VAL:O 1:D:60:VAL:HG12 0.52 2.04

2:M:100:LEU:HD12 2:M:100:LEU:C 0.52 2.261:A:9:LEU:HD23 1:A:9:LEU:C 0.51 2.251:E:60:VAL:HG12 1:E:60:VAL:O 0.51 2.041:E:54:PHE:CE1 1:F:55:ILE:HG21 0.51 2.391:K:9:LEU:C 1:K:9:LEU:HD23 0.51 2.25

1:D:9:LEU:HD23 1:D:9:LEU:C 0.51 2.251:E:63:ILE:N 1:E:64:PRO:HD3 0.51 2.201:H:9:LEU:C 1:H:9:LEU:HD23 0.51 2.251:B:9:LEU:C 1:B:9:LEU:HD23 0.51 2.26

1:J:9:LEU:HD23 1:J:9:LEU:C 0.51 2.261:K:13:ALA:O 1:K:17:MET:HG3 0.51 2.06




Atom-1 Atom-2 Clash(Å) Distance(Å)1:L:54:PHE:CD1 2:M:206:SER:HB2 0.51 2.412:M:236:ILE:O 2:M:240:PRO:CD 0.51 2.591:I:63:ILE:N 1:I:64:PRO:HD3 0.51 2.201:E:9:LEU:C 1:E:9:LEU:HD23 0.51 2.251:G:63:ILE:N 1:G:64:PRO:HD3 0.51 2.211:H:63:ILE:N 1:H:64:PRO:HD3 0.51 2.20

1:I:35:PHE:CD1 1:J:36:LEU:HD22 0.51 2.411:A:13:ALA:O 1:A:17:MET:HG3 0.51 2.061:C:13:ALA:O 1:C:17:MET:HG3 0.51 2.061:F:13:ALA:O 1:F:17:MET:HG3 0.51 2.06

1:G:9:LEU:HD23 1:G:9:LEU:C 0.51 2.251:A:19:LEU:HD23 1:B:18:GLY:HA3 0.51 1.831:L:15:VAL:O 1:L:19:LEU:HD23 0.51 2.051:A:63:ILE:N 1:A:64:PRO:HD3 0.51 2.211:B:13:ALA:O 1:B:17:MET:HG3 0.51 2.061:C:63:ILE:N 1:C:64:PRO:HD3 0.51 2.211:D:13:ALA:O 1:D:17:MET:HG3 0.51 2.061:D:63:ILE:N 1:D:64:PRO:HD3 0.51 2.211:H:13:ALA:O 1:H:17:MET:HG3 0.51 2.061:F:9:LEU:C 1:F:9:LEU:HD23 0.50 2.251:I:13:ALA:O 1:I:17:MET:HG3 0.50 2.06

1:L:9:LEU:HD11 1:L:75:MET:CG 0.50 2.341:B:63:ILE:N 1:B:64:PRO:HD3 0.50 2.20

2:M:107:THR:O 2:M:110:VAL:HG12 0.50 2.061:B:16:MET:HE2 1:B:72:LEU:HD12 0.50 1.841:J:65:MET:HE3 1:J:65:MET:HA 0.50 1.831:F:63:ILE:N 1:F:64:PRO:HD3 0.50 2.20

1:H:28:ILE:HD11 1:H:59:LEU:N 0.50 2.221:K:63:ILE:N 1:K:64:PRO:HD3 0.50 2.202:M:124:ASP:O 2:M:127:PRO:HD2 0.50 2.072:M:200:LEU:N 2:M:200:LEU:HD22 0.50 2.221:C:28:ILE:HD11 1:C:59:LEU:N 0.50 2.221:E:28:ILE:HD11 1:E:59:LEU:N 0.50 2.221:J:54:PHE:CE1 1:K:55:ILE:HG21 0.50 2.412:M:109:PHE:O 2:M:112:VAL:HG12 0.50 2.071:D:65:MET:CE 1:D:65:MET:HA 0.50 2.371:E:13:ALA:O 1:E:17:MET:HG3 0.50 2.061:F:65:MET:HA 1:F:65:MET:CE 0.50 2.371:I:28:ILE:HD11 1:I:59:LEU:N 0.50 2.221:I:65:MET:CE 1:I:65:MET:HA 0.50 2.371:J:28:ILE:HD11 1:J:59:LEU:N 0.50 2.221:J:63:ILE:N 1:J:64:PRO:HD3 0.50 2.20




Atom-1 Atom-2 Clash(Å) Distance(Å)1:A:65:MET:CE 1:A:65:MET:HA 0.50 2.371:D:28:ILE:HD11 1:D:59:LEU:N 0.50 2.221:E:65:MET:HA 1:E:65:MET:CE 0.50 2.371:G:13:ALA:O 1:G:17:MET:HG3 0.50 2.061:G:65:MET:CE 1:G:65:MET:HA 0.50 2.371:B:65:MET:CE 1:B:65:MET:HA 0.49 2.37

2:M:142:VAL:HG13 2:M:220:LEU:CD1 0.49 2.331:H:65:MET:HA 1:H:65:MET:CE 0.49 2.371:J:13:ALA:O 1:J:17:MET:HG3 0.49 2.06

1:F:28:ILE:HD11 1:F:59:LEU:N 0.49 2.221:B:28:ILE:HD11 1:B:59:LEU:N 0.49 2.221:D:54:PHE:CE1 1:E:55:ILE:HG21 0.49 2.431:G:9:LEU:HD21 1:G:72:LEU:O 0.49 2.081:J:65:MET:CE 1:J:65:MET:HA 0.49 2.371:J:9:LEU:HD21 1:J:72:LEU:O 0.49 2.081:K:9:LEU:HD21 1:K:72:LEU:O 0.49 2.082:M:121:LEU:N 2:M:122:PRO:HD2 0.49 2.222:M:226:ALA:O 2:M:230:PRO:HD3 0.49 2.081:G:28:ILE:HD11 1:G:59:LEU:N 0.49 2.221:H:12:ALA:O 1:H:16:MET:N 0.49 2.401:K:20:ALA:HA 1:L:22:ILE:HD11 0.49 1.83

2:M:141:VAL:HG11 2:M:223:ILE:HD11 0.49 1.841:I:21:ALA:HA 1:I:62:ALA:CB 0.49 2.38

1:L:45:LEU:HD12 1:L:45:LEU:N 0.49 2.222:M:257:MET:O 2:M:260:THR:HG22 0.49 2.071:B:9:LEU:HD21 1:B:72:LEU:O 0.49 2.081:G:21:ALA:HA 1:G:62:ALA:CB 0.49 2.381:H:21:ALA:HA 1:H:62:ALA:CB 0.49 2.381:H:9:LEU:HD21 1:H:72:LEU:O 0.49 2.081:I:54:PHE:CE1 1:J:55:ILE:HG21 0.49 2.421:K:28:ILE:HD11 1:K:59:LEU:N 0.49 2.221:A:9:LEU:HD21 1:A:72:LEU:O 0.49 2.081:C:65:MET:HA 1:C:65:MET:CE 0.49 2.371:H:65:MET:HA 1:H:65:MET:HE3 0.49 1.841:A:28:ILE:HD11 1:A:59:LEU:N 0.49 2.221:B:72:LEU:HD22 1:C:73:TYR:OH 0.49 2.071:E:12:ALA:O 1:E:16:MET:N 0.49 2.402:M:100:LEU:O 2:M:104:LEU:HD13 0.49 2.081:C:21:ALA:HA 1:C:62:ALA:CB 0.48 2.381:D:21:ALA:HA 1:D:62:ALA:CB 0.48 2.381:F:9:LEU:HD21 1:F:72:LEU:O 0.48 2.081:I:12:ALA:O 1:I:16:MET:N 0.48 2.40




Atom-1 Atom-2 Clash(Å) Distance(Å)1:K:21:ALA:HA 1:K:62:ALA:CB 0.48 2.381:K:65:MET:HA 1:K:65:MET:CE 0.48 2.372:M:237:LEU:C 2:M:237:LEU:HD23 0.48 2.271:A:54:PHE:CE1 1:B:55:ILE:HG21 0.48 2.421:C:28:ILE:HD11 1:C:58:GLY:C 0.48 2.291:E:28:ILE:HD11 1:E:58:GLY:C 0.48 2.291:F:21:ALA:HA 1:F:62:ALA:CB 0.48 2.381:E:21:ALA:HA 1:E:62:ALA:CB 0.48 2.381:I:28:ILE:HD11 1:I:58:GLY:C 0.48 2.291:J:21:ALA:HA 1:J:62:ALA:CB 0.48 2.381:K:22:ILE:CD1 1:K:23:GLY:N 0.48 2.732:M:119:ASP:O 2:M:122:PRO:HD2 0.48 2.071:G:22:ILE:CD1 1:G:23:GLY:N 0.48 2.72

2:M:121:LEU:HD23 2:M:148:ASN:HD21 0.48 1.681:B:21:ALA:HA 1:B:62:ALA:CB 0.48 2.381:I:9:LEU:HD21 1:I:72:LEU:O 0.48 2.081:J:28:ILE:HD11 1:J:58:GLY:C 0.48 2.291:K:28:ILE:HD11 1:K:58:GLY:C 0.48 2.291:A:21:ALA:HA 1:A:62:ALA:CB 0.48 2.381:D:9:LEU:HD21 1:D:72:LEU:O 0.48 2.081:G:28:ILE:HD11 1:G:58:GLY:C 0.48 2.291:J:72:LEU:HD22 1:K:73:TYR:OH 0.48 2.081:L:46:ILE:O 1:L:49:LEU:HB2 0.48 2.08

1:C:9:LEU:HD21 1:C:72:LEU:O 0.48 2.081:G:31:LEU:HD13 1:G:54:PHE:CD1 0.48 2.441:I:22:ILE:CD1 1:I:23:GLY:N 0.48 2.731:J:31:LEU:HD13 1:J:54:PHE:CD1 0.48 2.441:C:31:LEU:HD13 1:C:54:PHE:CD1 0.48 2.441:E:16:MET:HE2 1:E:72:LEU:HD12 0.48 1.851:F:28:ILE:HD11 1:F:58:GLY:C 0.48 2.291:J:43:PRO:O 1:J:47:PRO:CG 0.48 2.621:L:40:ALA:N 1:L:49:LEU:HD21 0.48 2.24

1:B:31:LEU:HD13 1:B:54:PHE:CD1 0.48 2.441:D:12:ALA:O 1:D:16:MET:N 0.48 2.401:E:9:LEU:HD21 1:E:72:LEU:O 0.48 2.081:A:43:PRO:O 1:A:47:PRO:CG 0.47 2.621:B:43:PRO:O 1:B:47:PRO:CG 0.47 2.621:C:22:ILE:CD1 1:C:23:GLY:N 0.47 2.731:D:43:PRO:O 1:D:47:PRO:CG 0.47 2.62

1:K:31:LEU:HD13 1:K:54:PHE:CD1 0.47 2.441:C:43:PRO:O 1:C:47:PRO:CG 0.47 2.621:K:43:PRO:O 1:K:47:PRO:CG 0.47 2.62




Atom-1 Atom-2 Clash(Å) Distance(Å)1:L:42:GLN:HB3 1:L:43:PRO:HD2 0.47 1.861:K:57:MET:HE1 1:L:53:PHE:CE2 0.47 2.442:M:203:LYS:N 2:M:204:PRO:CD 0.47 2.771:A:12:ALA:O 1:A:16:MET:N 0.47 2.40

1:A:28:ILE:HD11 1:A:58:GLY:C 0.47 2.291:E:43:PRO:O 1:E:47:PRO:CG 0.47 2.621:E:4:LEU:HD22 1:E:4:LEU:N 0.47 2.251:H:28:ILE:HD11 1:H:58:GLY:C 0.47 2.291:E:31:LEU:HD13 1:E:54:PHE:CD1 0.47 2.441:I:11:MET:O 1:I:15:VAL:HG23 0.47 2.101:I:43:PRO:O 1:I:47:PRO:CG 0.47 2.62

1:J:16:MET:HE1 1:J:72:LEU:HD12 0.47 1.842:M:201:LEU:O 2:M:204:PRO:HD2 0.47 2.091:C:11:MET:O 1:C:15:VAL:HG23 0.47 2.101:H:43:PRO:O 1:H:47:PRO:CG 0.47 2.621:D:62:ALA:C 1:D:64:PRO:CD 0.47 2.831:G:43:PRO:O 1:G:47:PRO:CG 0.47 2.62

1:I:31:LEU:HD13 1:I:54:PHE:CD1 0.47 2.441:I:4:LEU:HD22 1:I:4:LEU:N 0.47 2.251:L:4:LEU:HA 1:L:7:ASP:OD1 0.47 2.09

2:M:141:VAL:CG1 2:M:223:ILE:HD11 0.47 2.391:A:4:LEU:HD22 1:A:4:LEU:N 0.47 2.251:D:11:MET:O 1:D:15:VAL:HG23 0.47 2.101:D:28:ILE:HD11 1:D:58:GLY:C 0.47 2.291:F:4:LEU:N 1:F:4:LEU:HD22 0.47 2.25

1:G:4:LEU:HD22 1:G:4:LEU:N 0.47 2.251:I:62:ALA:C 1:I:64:PRO:CD 0.47 2.83

2:M:158:PHE:CE1 2:M:162:LEU:HD11 0.47 2.452:M:211:LEU:HD12 2:M:211:LEU:C 0.47 2.30

1:A:62:ALA:C 1:A:64:PRO:CD 0.47 2.831:B:28:ILE:HD11 1:B:58:GLY:C 0.47 2.291:G:62:ALA:C 1:G:64:PRO:CD 0.47 2.831:L:42:GLN:CD 1:L:45:LEU:HD22 0.47 2.292:M:126:LEU:N 2:M:127:PRO:HD2 0.47 2.232:M:218:GLY:O 2:M:222:PHE:CD1 0.47 2.681:A:11:MET:O 1:A:15:VAL:HG23 0.47 2.10

1:A:31:LEU:HD13 1:A:54:PHE:CD1 0.47 2.441:C:62:ALA:C 1:C:64:PRO:CD 0.47 2.831:E:62:ALA:C 1:E:64:PRO:CD 0.47 2.831:F:62:ALA:C 1:F:64:PRO:CD 0.47 2.83

1:H:31:LEU:HD13 1:H:54:PHE:CD1 0.47 2.441:H:62:ALA:C 1:H:64:PRO:CD 0.47 2.83




Atom-1 Atom-2 Clash(Å) Distance(Å)1:H:72:LEU:HD22 1:I:73:TYR:OH 0.47 2.071:K:62:ALA:C 1:K:64:PRO:CD 0.47 2.832:M:243:ILE:O 2:M:246:ILE:HG22 0.47 2.101:B:11:MET:O 1:B:15:VAL:HG23 0.47 2.101:K:4:LEU:N 1:K:4:LEU:HD22 0.47 2.25

1:K:65:MET:HA 1:K:65:MET:HE3 0.47 1.861:B:22:ILE:HD12 1:B:22:ILE:C 0.47 2.311:B:62:ALA:C 1:B:64:PRO:CD 0.47 2.831:D:4:LEU:N 1:D:4:LEU:HD22 0.47 2.251:F:43:PRO:O 1:F:47:PRO:CG 0.47 2.621:H:11:MET:O 1:H:15:VAL:HG23 0.47 2.101:K:74:VAL:O 1:K:77:ALA:HB3 0.47 2.102:M:142:VAL:N 2:M:143:PRO:CD 0.47 2.78

2:M:158:PHE:HE1 2:M:162:LEU:HD11 0.47 1.691:D:31:LEU:CD1 1:D:54:PHE:CD1 0.46 2.991:E:22:ILE:CD1 1:E:23:GLY:N 0.46 2.731:E:74:VAL:O 1:E:77:ALA:HB3 0.46 2.111:I:74:VAL:O 1:I:77:ALA:HB3 0.46 2.11

2:M:158:PHE:O 2:M:161:ILE:HG12 0.46 2.111:B:74:VAL:O 1:B:77:ALA:HB3 0.46 2.101:C:22:ILE:C 1:C:22:ILE:HD12 0.46 2.31

1:C:31:LEU:CD1 1:C:54:PHE:CD1 0.46 2.991:K:11:MET:O 1:K:15:VAL:HG23 0.46 2.101:L:17:MET:HA 1:L:17:MET:CE 0.46 2.381:A:31:LEU:CD1 1:A:54:PHE:CD1 0.46 2.991:B:24:ALA:HB1 1:B:58:GLY:O 0.46 2.111:C:24:ALA:HB1 1:C:58:GLY:O 0.46 2.111:F:31:LEU:CD1 1:F:54:PHE:CD1 0.46 2.991:G:11:MET:O 1:G:15:VAL:HG23 0.46 2.101:G:24:ALA:HB1 1:G:58:GLY:O 0.46 2.111:H:74:VAL:O 1:H:77:ALA:HB3 0.46 2.10

1:A:22:ILE:HD12 1:A:22:ILE:C 0.46 2.311:B:4:LEU:HD22 1:B:4:LEU:N 0.46 2.251:F:31:LEU:HD13 1:F:54:PHE:CD1 0.46 2.441:H:22:ILE:HD12 1:H:22:ILE:C 0.46 2.311:J:62:ALA:C 1:J:64:PRO:CD 0.46 2.83

1:L:17:MET:HE1 1:L:67:ALA:HB3 0.46 1.871:A:74:VAL:O 1:A:77:ALA:HB3 0.46 2.11

1:F:24:ALA:HB1 1:F:58:GLY:O 0.46 2.111:H:49:LEU:HD12 1:H:49:LEU:C 0.46 2.311:J:18:GLY:O 1:J:22:ILE:CG2 0.46 2.642:M:158:PHE:O 2:M:161:ILE:CG1 0.46 2.64




Atom-1 Atom-2 Clash(Å) Distance(Å)1:A:24:ALA:HB1 1:A:58:GLY:O 0.46 2.111:B:22:ILE:CD1 1:B:23:GLY:N 0.46 2.721:C:60:VAL:O 1:C:64:PRO:HD3 0.46 2.111:D:74:VAL:O 1:D:77:ALA:HB3 0.46 2.111:F:11:MET:O 1:F:15:VAL:HG23 0.46 2.101:F:12:ALA:O 1:F:16:MET:N 0.46 2.401:J:31:LEU:CD1 1:J:54:PHE:CD1 0.46 2.991:J:74:VAL:O 1:J:77:ALA:HB3 0.46 2.10

1:K:24:ALA:HB1 1:K:58:GLY:O 0.46 2.112:M:136:LEU:HB3 2:M:137:PRO:HD3 0.46 1.88

1:C:4:LEU:N 1:C:4:LEU:HD22 0.46 2.251:D:31:LEU:HD13 1:D:54:PHE:CD1 0.46 2.441:D:60:VAL:O 1:D:64:PRO:HD3 0.46 2.11

1:E:31:LEU:CD1 1:E:54:PHE:CD1 0.46 2.991:F:49:LEU:C 1:F:49:LEU:HD12 0.46 2.311:G:74:VAL:O 1:G:77:ALA:HB3 0.46 2.11

1:H:4:LEU:HD22 1:H:4:LEU:N 0.46 2.251:H:31:LEU:CD1 1:H:54:PHE:CD1 0.46 2.991:J:11:MET:O 1:J:15:VAL:HG23 0.46 2.101:E:11:MET:O 1:E:15:VAL:HG23 0.46 2.101:F:22:ILE:C 1:F:22:ILE:HD12 0.46 2.311:G:22:ILE:C 1:G:22:ILE:HD12 0.46 2.311:K:22:ILE:C 1:K:22:ILE:HD12 0.46 2.312:M:156:GLY:O 2:M:159:ILE:CG2 0.46 2.642:M:237:LEU:O 2:M:240:PRO:HD2 0.46 2.101:D:15:VAL:O 1:D:19:LEU:CB 0.46 2.641:I:31:LEU:CD1 1:I:54:PHE:CD1 0.46 2.991:J:60:VAL:O 1:J:64:PRO:HD3 0.46 2.111:K:60:VAL:O 1:K:64:PRO:HD3 0.46 2.111:L:52:GLN:HA 1:L:55:ILE:HG22 0.46 1.881:L:63:ILE:CB 1:L:64:PRO:CD 0.46 2.941:A:15:VAL:O 1:A:19:LEU:CB 0.46 2.64

1:A:49:LEU:HD12 1:A:49:LEU:C 0.46 2.311:A:60:VAL:O 1:A:64:PRO:HD3 0.46 2.111:I:22:ILE:C 1:I:22:ILE:HD12 0.46 2.311:C:74:VAL:O 1:C:77:ALA:HB3 0.45 2.11

1:G:31:LEU:CD1 1:G:54:PHE:CD1 0.45 2.991:H:24:ALA:HB1 1:H:58:GLY:O 0.45 2.111:H:27:GLY:O 1:H:31:LEU:N 0.45 2.49

1:B:10:TYR:CE2 1:B:73:TYR:CZ 0.45 3.051:D:10:TYR:CE2 1:D:73:TYR:CZ 0.45 3.051:F:15:VAL:O 1:F:19:LEU:CB 0.45 2.64




Atom-1 Atom-2 Clash(Å) Distance(Å)1:G:10:TYR:CE2 1:G:73:TYR:CZ 0.45 3.051:L:63:ILE:CG2 1:L:64:PRO:HD3 0.45 2.421:B:15:VAL:O 1:B:19:LEU:CB 0.45 2.64

1:B:31:LEU:CD1 1:B:54:PHE:CD1 0.45 2.991:B:49:LEU:HD12 1:B:49:LEU:C 0.45 2.311:E:27:GLY:O 1:E:31:LEU:N 0.45 2.491:F:74:VAL:O 1:F:77:ALA:HB3 0.45 2.11

1:G:49:LEU:HD12 1:G:49:LEU:C 0.45 2.311:I:49:LEU:C 1:I:49:LEU:HD12 0.45 2.31

1:J:24:ALA:HB1 1:J:58:GLY:O 0.45 2.111:K:31:LEU:CD1 1:K:54:PHE:CD1 0.45 2.991:L:19:LEU:CD1 1:L:20:ALA:N 0.45 2.782:M:141:VAL:CG1 2:M:223:ILE:CD1 0.45 2.942:M:140:ARG:C 2:M:143:PRO:HD2 0.45 2.321:C:15:VAL:O 1:C:19:LEU:CB 0.45 2.641:J:10:TYR:CE2 1:J:73:TYR:CZ 0.45 3.051:J:76:PHE:CD1 1:J:76:PHE:C 0.45 2.901:B:18:GLY:O 1:B:22:ILE:CG2 0.45 2.641:C:18:GLY:O 1:C:22:ILE:CG2 0.45 2.64

1:E:10:TYR:CE2 1:E:73:TYR:CZ 0.45 3.041:G:76:PHE:CD1 1:G:76:PHE:C 0.45 2.901:H:60:VAL:O 1:H:64:PRO:HD3 0.45 2.11

1:K:10:TYR:CE2 1:K:73:TYR:CZ 0.45 3.051:C:10:TYR:CE2 1:C:73:TYR:CZ 0.45 3.051:D:27:GLY:O 1:D:31:LEU:N 0.45 2.491:G:18:GLY:O 1:G:22:ILE:CG2 0.45 2.641:G:60:VAL:O 1:G:64:PRO:HD3 0.45 2.111:I:65:MET:HE3 1:I:65:MET:HA 0.45 1.871:J:4:LEU:HD22 1:J:4:LEU:N 0.45 2.251:K:27:GLY:O 1:K:31:LEU:N 0.45 2.491:A:18:GLY:O 1:A:22:ILE:CG2 0.45 2.641:C:76:PHE:C 1:C:76:PHE:CD1 0.45 2.90

1:D:65:MET:HE3 1:D:65:MET:HA 0.45 1.891:E:22:ILE:C 1:E:22:ILE:HD12 0.45 2.311:E:49:LEU:C 1:E:49:LEU:HD12 0.45 2.311:E:60:VAL:O 1:E:64:PRO:HD3 0.45 2.111:F:60:VAL:O 1:F:64:PRO:HD3 0.45 2.11

1:F:76:PHE:CD1 1:F:76:PHE:C 0.45 2.901:G:15:VAL:O 1:G:19:LEU:CB 0.45 2.64

1:I:19:LEU:HD23 1:J:18:GLY:HA3 0.45 1.861:K:12:ALA:O 1:K:16:MET:N 0.45 2.402:M:227:GLY:O 2:M:230:PRO:HD2 0.45 2.12




Atom-1 Atom-2 Clash(Å) Distance(Å)2:M:249:ILE:HD12 2:M:249:ILE:C 0.45 2.311:C:46:ILE:CD1 1:C:46:ILE:N 0.45 2.801:C:49:LEU:HD12 1:C:49:LEU:C 0.45 2.311:D:22:ILE:HD12 1:D:22:ILE:C 0.45 2.311:D:46:ILE:CD1 1:D:46:ILE:N 0.45 2.801:E:15:VAL:O 1:E:19:LEU:CB 0.45 2.64

1:E:24:ALA:HB1 1:E:58:GLY:O 0.45 2.111:F:10:TYR:CE2 1:F:73:TYR:CZ 0.45 3.041:H:46:ILE:CD1 1:H:46:ILE:N 0.45 2.801:I:27:GLY:O 1:I:31:LEU:N 0.45 2.49

1:I:24:ALA:HB1 1:I:58:GLY:O 0.45 2.111:B:46:ILE:N 1:B:46:ILE:CD1 0.45 2.801:B:60:VAL:O 1:B:64:PRO:HD3 0.45 2.11

1:D:24:ALA:HB1 1:D:58:GLY:O 0.45 2.111:E:46:ILE:N 1:E:46:ILE:CD1 0.45 2.801:I:15:VAL:O 1:I:19:LEU:CB 0.45 2.64

1:J:49:LEU:HD12 1:J:49:LEU:C 0.45 2.311:L:71:GLY:O 1:L:75:MET:HB2 0.45 2.122:M:126:LEU:N 2:M:127:PRO:CD 0.45 2.80

2:M:227:GLY:HA3 2:M:237:LEU:HD12 0.45 1.891:A:10:TYR:CE2 1:A:73:TYR:CZ 0.45 3.051:F:22:ILE:CD1 1:F:23:GLY:N 0.45 2.731:F:46:ILE:N 1:F:46:ILE:CD1 0.45 2.801:G:27:GLY:O 1:G:31:LEU:N 0.45 2.491:H:18:GLY:O 1:H:22:ILE:CG2 0.45 2.641:I:60:VAL:O 1:I:64:PRO:HD3 0.45 2.11

1:I:10:TYR:CE2 1:I:73:TYR:CZ 0.45 3.051:J:46:ILE:N 1:J:46:ILE:CD1 0.45 2.801:L:52:GLN:O 1:L:55:ILE:HG22 0.45 2.11

2:M:149:VAL:HG22 2:M:212:PHE:CE2 0.45 2.471:A:76:PHE:CD1 1:A:76:PHE:C 0.44 2.901:C:12:ALA:O 1:C:16:MET:N 0.44 2.401:H:76:PHE:C 1:H:76:PHE:CD1 0.44 2.901:I:76:PHE:CD1 1:I:76:PHE:C 0.44 2.901:J:15:VAL:O 1:J:19:LEU:CB 0.44 2.641:J:27:GLY:O 1:J:31:LEU:N 0.44 2.491:L:50:ARG:O 1:L:54:PHE:CD2 0.44 2.701:A:46:ILE:N 1:A:46:ILE:CD1 0.44 2.801:C:27:GLY:O 1:C:31:LEU:N 0.44 2.49

1:E:76:PHE:CD1 1:E:76:PHE:C 0.44 2.901:K:15:VAL:O 1:K:19:LEU:CB 0.44 2.641:K:49:LEU:C 1:K:49:LEU:HD12 0.44 2.31




Atom-1 Atom-2 Clash(Å) Distance(Å)1:L:46:ILE:N 1:L:47:PRO:CD 0.44 2.80

2:M:103:PRO:O 2:M:107:THR:HG23 0.44 2.131:L:77:ALA:N 2:M:224:LEU:HD22 0.44 2.261:A:12:ALA:O 1:A:16:MET:HB2 0.44 2.13

1:G:16:MET:HE3 1:G:72:LEU:HD12 0.44 1.821:H:10:TYR:CE2 1:H:73:TYR:CZ 0.44 3.041:B:76:PHE:CD1 1:B:76:PHE:C 0.44 2.901:H:12:ALA:O 1:H:16:MET:HB2 0.44 2.13

1:I:72:LEU:HD22 1:J:73:TYR:OH 0.44 2.121:F:12:ALA:O 1:F:16:MET:HB2 0.44 2.131:G:46:ILE:CD1 1:G:46:ILE:N 0.44 2.801:K:46:ILE:N 1:K:47:PRO:HD2 0.44 2.281:L:7:ASP:OD1 1:L:8:LEU:N 0.44 2.502:M:230:PRO:CB 2:M:236:ILE:HG21 0.44 2.431:B:12:ALA:O 1:B:16:MET:N 0.44 2.401:B:46:ILE:N 1:B:47:PRO:HD2 0.44 2.281:D:12:ALA:O 1:D:16:MET:HB2 0.44 2.131:D:76:PHE:C 1:D:76:PHE:CD1 0.44 2.901:F:18:GLY:O 1:F:22:ILE:CG2 0.44 2.641:G:12:ALA:O 1:G:16:MET:N 0.44 2.401:H:15:VAL:O 1:H:19:LEU:CB 0.44 2.641:I:12:ALA:O 1:I:16:MET:HB2 0.44 2.131:I:46:ILE:N 1:I:46:ILE:CD1 0.44 2.801:K:12:ALA:O 1:K:16:MET:HB2 0.44 2.131:D:49:LEU:C 1:D:49:LEU:HD12 0.44 2.311:E:12:ALA:O 1:E:16:MET:HB2 0.44 2.13

1:E:12:ALA:HB1 1:E:16:MET:HE2 0.44 1.891:F:46:ILE:N 1:F:47:PRO:HD2 0.44 2.281:H:46:ILE:N 1:H:47:PRO:HD2 0.44 2.28

1:K:46:ILE:CD1 1:K:46:ILE:N 0.44 2.801:K:76:PHE:CD1 1:K:76:PHE:C 0.44 2.901:E:18:GLY:O 1:E:22:ILE:CG2 0.44 2.641:L:62:ALA:O 1:L:66:ILE:HG12 0.44 2.111:A:22:ILE:CD1 1:A:23:GLY:N 0.44 2.731:C:65:MET:HE3 1:C:65:MET:HA 0.44 1.901:I:46:ILE:N 1:I:47:PRO:HD2 0.44 2.28

1:J:22:ILE:HD12 1:J:22:ILE:C 0.44 2.311:A:65:MET:HE3 1:A:65:MET:HA 0.43 1.891:G:12:ALA:O 1:G:16:MET:HB2 0.43 2.131:J:8:LEU:HD21 1:K:11:MET:HB2 0.43 1.891:K:57:MET:CE 1:L:53:PHE:CE2 0.43 3.011:C:12:ALA:O 1:C:16:MET:HB2 0.43 2.13




Atom-1 Atom-2 Clash(Å) Distance(Å)1:E:46:ILE:N 1:E:47:PRO:HD2 0.43 2.28

2:M:118:MET:O 2:M:122:PRO:CD 0.43 2.662:M:107:THR:HG22 2:M:159:ILE:HG12 0.43 1.88

1:A:46:ILE:N 1:A:47:PRO:HD2 0.43 2.281:L:4:LEU:O 1:L:7:ASP:OD1 0.43 2.362:M:225:ILE:O 2:M:229:LEU:HD23 0.43 2.141:D:46:ILE:N 1:D:47:PRO:HD2 0.43 2.28

1:E:65:MET:HE3 1:E:65:MET:HA 0.43 1.901:A:13:ALA:O 1:A:17:MET:HE2 0.43 2.121:B:12:ALA:O 1:B:16:MET:HB2 0.43 2.132:M:119:ASP:C 2:M:122:PRO:HD2 0.43 2.332:M:249:ILE:CD1 2:M:250:THR:N 0.43 2.741:B:27:GLY:O 1:B:31:LEU:N 0.43 2.491:B:41:ARG:N 1:B:41:ARG:HD2 0.43 2.291:G:46:ILE:N 1:G:47:PRO:HD2 0.43 2.28

1:L:70:LEU:HD23 1:L:70:LEU:C 0.43 2.342:M:97:LYS:N 2:M:97:LYS:HD2 0.43 2.291:F:41:ARG:N 1:F:41:ARG:HD2 0.43 2.291:J:46:ILE:N 1:J:47:PRO:HD2 0.43 2.281:L:63:ILE:HB 1:L:64:PRO:CD 0.43 2.412:M:121:LEU:N 2:M:122:PRO:CD 0.43 2.822:M:123:ILE:O 2:M:127:PRO:CD 0.43 2.672:M:216:TYR:O 2:M:220:LEU:HD23 0.43 2.122:M:251:LEU:C 2:M:251:LEU:CD2 0.43 2.871:D:18:GLY:O 1:D:22:ILE:CG2 0.43 2.641:D:22:ILE:CD1 1:D:23:GLY:N 0.43 2.731:J:12:ALA:O 1:J:16:MET:HB2 0.43 2.131:K:18:GLY:O 1:K:22:ILE:CG2 0.43 2.641:K:41:ARG:N 1:K:41:ARG:HD2 0.43 2.292:M:239:VAL:N 2:M:240:PRO:CD 0.43 2.821:C:46:ILE:N 1:C:47:PRO:HD2 0.43 2.281:E:41:ARG:N 1:E:41:ARG:HD2 0.43 2.291:I:18:GLY:O 1:I:22:ILE:CG2 0.43 2.641:H:41:ARG:N 1:H:41:ARG:HD2 0.42 2.291:I:41:ARG:HD2 1:I:41:ARG:N 0.42 2.291:L:31:LEU:HD12 1:L:34:LYS:HD2 0.42 1.912:M:102:ALA:N 2:M:103:PRO:CD 0.42 2.821:G:9:LEU:HD21 1:G:73:TYR:HA 0.42 1.911:I:9:LEU:HD21 1:I:73:TYR:HA 0.42 1.912:M:99:LYS:O 2:M:103:PRO:CD 0.42 2.67

2:M:243:ILE:HG23 2:M:244:PHE:CD1 0.42 2.452:M:247:LEU:C 2:M:247:LEU:CD1 0.42 2.87




Atom-1 Atom-2 Clash(Å) Distance(Å)1:L:36:LEU:HD11 1:L:49:LEU:HD13 0.42 1.912:M:243:ILE:O 2:M:246:ILE:CG2 0.42 2.671:C:9:LEU:HD21 1:C:73:TYR:HA 0.42 1.911:F:27:GLY:O 1:F:31:LEU:N 0.42 2.49

1:G:65:MET:HE3 1:G:65:MET:HA 0.42 1.922:M:119:ASP:O 2:M:122:PRO:HG2 0.42 2.142:M:163:PHE:O 2:M:166:ILE:CG2 0.42 2.65

2:M:259:LEU:CD2 2:M:259:LEU:C 0.42 2.881:C:41:ARG:N 1:C:41:ARG:HD2 0.42 2.291:D:9:LEU:HD21 1:D:73:TYR:HA 0.42 1.911:J:41:ARG:HD2 1:J:41:ARG:N 0.42 2.291:K:57:MET:CE 1:L:53:PHE:CZ 0.42 3.022:M:264:LEU:CD2 2:M:264:LEU:C 0.42 2.881:B:65:MET:HE3 1:B:65:MET:HA 0.42 1.921:B:9:LEU:HD21 1:B:73:TYR:HA 0.42 1.911:I:16:MET:HE1 1:I:72:LEU:HD12 0.42 1.851:K:13:ALA:O 1:K:17:MET:CE 0.42 2.682:M:107:THR:O 2:M:110:VAL:CG1 0.42 2.682:M:124:ASP:C 2:M:127:PRO:HD2 0.42 2.341:A:9:LEU:HD21 1:A:73:TYR:HA 0.42 1.911:J:22:ILE:CD1 1:J:23:GLY:N 0.42 2.732:M:105:ALA:O 2:M:108:ILE:HG12 0.42 2.141:C:35:PHE:HD1 1:D:36:LEU:HD22 0.42 1.73

2:M:107:THR:HG22 2:M:159:ILE:CG1 0.42 2.452:M:151:LEU:CD2 2:M:151:LEU:C 0.42 2.882:M:246:ILE:O 2:M:249:ILE:HG13 0.42 2.151:C:13:ALA:O 1:C:17:MET:CE 0.42 2.68

1:C:16:MET:HE1 1:C:72:LEU:HD12 0.42 1.871:E:13:ALA:O 1:E:17:MET:CE 0.42 2.68

1:G:41:ARG:HD2 1:G:41:ARG:N 0.42 2.291:H:9:LEU:HD21 1:H:73:TYR:HA 0.42 1.911:I:13:ALA:O 1:I:17:MET:CE 0.42 2.681:B:13:ALA:O 1:B:17:MET:CE 0.42 2.68

1:B:12:ALA:HB1 1:B:16:MET:HE2 0.42 1.901:D:13:ALA:O 1:D:17:MET:CE 0.42 2.68

1:D:41:ARG:HD2 1:D:41:ARG:N 0.42 2.291:G:13:ALA:O 1:G:17:MET:CE 0.42 2.681:H:1:MET:HG3 1:I:3:ASN:OD1 0.42 2.151:K:9:LEU:HD21 1:K:73:TYR:HA 0.42 1.911:A:13:ALA:O 1:A:17:MET:CE 0.41 2.682:M:109:PHE:O 2:M:112:VAL:CG1 0.41 2.682:M:146:ASP:O 2:M:149:VAL:CG1 0.41 2.68




Atom-1 Atom-2 Clash(Å) Distance(Å)2:M:229:LEU:N 2:M:230:PRO:CD 0.41 2.821:A:41:ARG:N 1:A:41:ARG:HD2 0.41 2.291:H:13:ALA:O 1:H:17:MET:CE 0.41 2.682:M:136:LEU:N 2:M:137:PRO:CD 0.41 2.831:G:49:LEU:O 1:G:52:GLN:CG 0.41 2.691:J:9:LEU:HD21 1:J:73:TYR:HA 0.41 1.911:L:55:ILE:HG23 1:L:56:VAL:N 0.41 2.292:M:208:GLY:O 2:M:211:LEU:HG 0.41 2.161:A:27:GLY:O 1:A:31:LEU:N 0.41 2.491:B:49:LEU:O 1:B:52:GLN:CG 0.41 2.691:E:49:LEU:O 1:E:52:GLN:CG 0.41 2.691:F:49:LEU:O 1:F:52:GLN:CG 0.41 2.691:I:26:ILE:O 1:I:30:ILE:N 0.41 2.531:J:12:ALA:O 1:J:16:MET:N 0.41 2.401:J:13:ALA:O 1:J:17:MET:CE 0.41 2.68

1:L:42:GLN:HB3 1:L:45:LEU:HD13 0.41 1.922:M:133:VAL:HG12 2:M:137:PRO:HD3 0.41 1.92

1:A:26:ILE:O 1:A:30:ILE:N 0.41 2.531:L:55:ILE:CG2 1:L:56:VAL:N 0.41 2.84

2:M:222:PHE:CD2 2:M:244:PHE:HB3 0.41 2.512:M:259:LEU:O 2:M:262:VAL:CG1 0.41 2.681:C:35:PHE:CZ 1:C:50:ARG:HD2 0.41 2.511:G:35:PHE:CZ 1:G:50:ARG:HD2 0.41 2.511:I:49:LEU:O 1:I:52:GLN:CG 0.41 2.691:L:36:LEU:O 1:L:40:ALA:CB 0.41 2.68

1:L:44:ASP:OD1 1:L:44:ASP:O 0.41 2.382:M:155:LEU:CD1 2:M:155:LEU:C 0.41 2.892:M:257:MET:O 2:M:260:THR:CG2 0.41 2.691:E:21:ALA:HA 1:E:62:ALA:HB2 0.41 1.931:F:13:ALA:O 1:F:17:MET:CE 0.41 2.68

1:F:9:LEU:HD21 1:F:73:TYR:HA 0.41 1.911:D:18:GLY:O 1:D:22:ILE:CG1 0.41 2.691:H:18:GLY:O 1:H:22:ILE:CG1 0.41 2.691:I:35:PHE:CZ 1:I:50:ARG:HD2 0.41 2.51

2:M:246:ILE:CD1 2:M:249:ILE:HD11 0.41 2.412:M:258:VAL:O 2:M:261:ILE:HG12 0.41 2.161:A:18:GLY:O 1:A:22:ILE:CG1 0.41 2.691:F:35:PHE:CZ 1:F:50:ARG:HD2 0.41 2.511:K:49:LEU:O 1:K:52:GLN:CG 0.41 2.691:L:67:ALA:O 1:L:71:GLY:N 0.41 2.541:A:49:LEU:O 1:A:52:GLN:CG 0.41 2.691:B:21:ALA:HA 1:B:62:ALA:HB2 0.41 1.93




Atom-1 Atom-2 Clash(Å) Distance(Å)1:F:18:GLY:O 1:F:22:ILE:CG1 0.41 2.691:I:18:GLY:O 1:I:22:ILE:CG1 0.41 2.691:J:35:PHE:CZ 1:J:50:ARG:HD2 0.41 2.511:C:18:GLY:O 1:C:22:ILE:CG1 0.40 2.691:E:35:PHE:CZ 1:E:50:ARG:HD2 0.40 2.511:L:13:ALA:O 1:L:17:MET:HG2 0.40 2.152:M:256:PHE:O 2:M:256:PHE:CD1 0.40 2.741:D:21:ALA:HA 1:D:62:ALA:HB2 0.40 1.931:H:12:ALA:HB1 1:H:16:MET:HE1 0.40 1.931:H:49:LEU:O 1:H:52:GLN:CG 0.40 2.691:I:20:ALA:CB 1:I:65:MET:CG 0.40 2.991:J:49:LEU:O 1:J:52:GLN:CG 0.40 2.691:K:18:GLY:O 1:K:22:ILE:CG1 0.40 2.691:L:75:MET:O 1:L:79:ALA:N 0.40 2.522:M:123:ILE:O 2:M:127:PRO:HD3 0.40 2.15

2:M:133:VAL:CG2 2:M:133:VAL:O 0.40 2.681:C:49:LEU:O 1:C:52:GLN:CG 0.40 2.69

1:D:35:PHE:CD1 1:E:36:LEU:CD2 0.40 3.001:E:47:PRO:O 1:E:51:THR:N 0.40 2.461:K:35:PHE:CZ 1:K:50:ARG:HD2 0.40 2.512:M:120:LEU:HA 2:M:123:ILE:CG2 0.40 2.471:D:35:PHE:CZ 1:D:50:ARG:HD2 0.40 2.511:D:49:LEU:O 1:D:52:GLN:CG 0.40 2.691:E:18:GLY:O 1:E:22:ILE:CG1 0.40 2.691:G:18:GLY:O 1:G:22:ILE:CG1 0.40 2.691:H:26:ILE:O 1:H:30:ILE:N 0.40 2.53

2:M:118:MET:O 2:M:122:PRO:HD3 0.40 2.162:M:212:PHE:CD1 2:M:212:PHE:C 0.40 2.952:M:223:ILE:HG23 2:M:224:LEU:N 0.40 2.321:B:18:GLY:O 1:B:22:ILE:CG1 0.40 2.69

1:E:9:LEU:HD21 1:E:73:TYR:HA 0.40 1.911:H:35:PHE:CZ 1:H:50:ARG:HD2 0.40 2.511:L:27:GLY:O 1:L:31:LEU:N 0.40 2.531:L:44:ASP:C 1:L:45:LEU:HD12 0.40 2.37

2:M:126:LEU:HD21 2:M:235:TRP:HA 0.40 1.922:M:258:VAL:O 2:M:261:ILE:CG1 0.40 2.70


6.3 Torsion angles iO

6.3.1 Protein backbone iO

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 77/79 (97%) 65 (84%) 10 (13%) 2 (3%) 8 44

1 B 77/79 (97%) 65 (84%) 10 (13%) 2 (3%) 8 44

1 C 77/79 (97%) 65 (84%) 10 (13%) 2 (3%) 8 44

1 D 77/79 (97%) 65 (84%) 10 (13%) 2 (3%) 8 44

1 E 77/79 (97%) 65 (84%) 10 (13%) 2 (3%) 8 44

1 F 77/79 (97%) 65 (84%) 10 (13%) 2 (3%) 8 44

1 G 77/79 (97%) 65 (84%) 10 (13%) 2 (3%) 8 44

1 H 77/79 (97%) 65 (84%) 10 (13%) 2 (3%) 8 44

1 I 77/79 (97%) 65 (84%) 10 (13%) 2 (3%) 8 44

1 J 77/79 (97%) 65 (84%) 10 (13%) 2 (3%) 8 44

1 K 77/79 (97%) 65 (84%) 10 (13%) 2 (3%) 8 44

1 L 77/79 (97%) 66 (86%) 10 (13%) 1 (1%) 16 63

2 M 138/177 (78%) 122 (88%) 14 (10%) 2 (1%) 15 61

All All 1062/1125 (94%) 903 (85%) 134 (13%) 25 (2%) 9 46

All 25 Ramachandran outliers are listed below. They are sorted by the frequency of occurrence inthe ensemble.

Mol Chain Res Type1 E 39 ALA1 I 64 PRO1 F 39 ALA1 D 64 PRO1 I 39 ALA1 A 64 PRO2 M 234 GLN1 J 39 ALA1 H 64 PRO1 B 39 ALA1 D 39 ALA


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

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



Mol Chain Res Type1 F 64 PRO1 E 64 PRO1 G 39 ALA2 M 97 LYS1 B 64 PRO1 G 64 PRO1 H 39 ALA1 J 64 PRO1 C 64 PRO1 K 64 PRO1 K 39 ALA1 L 63 ILE1 A 39 ALA1 C 39 ALA

6.3.2 Protein sidechains iO

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.

Mol Chain Analysed Rotameric Outliers Percentiles

1 A 56/56 (100%) 49 (88%) 7 (12%) 8 50

1 B 56/56 (100%) 49 (88%) 7 (12%) 8 50

1 C 56/56 (100%) 49 (88%) 7 (12%) 8 50

1 D 56/56 (100%) 49 (88%) 7 (12%) 8 50

1 E 56/56 (100%) 49 (88%) 7 (12%) 8 50

1 F 56/56 (100%) 49 (88%) 7 (12%) 8 50

1 G 56/56 (100%) 49 (88%) 7 (12%) 8 50

1 H 56/56 (100%) 49 (88%) 7 (12%) 8 50

1 I 56/56 (100%) 49 (88%) 7 (12%) 8 50

1 J 56/56 (100%) 49 (88%) 7 (12%) 8 50

1 K 56/56 (100%) 49 (88%) 7 (12%) 8 50

1 L 56/56 (100%) 54 (96%) 2 (4%) 38 86

2 M 125/154 (81%) 123 (98%) 2 (2%) 64 94

All All 797/826 (96%) 716 (90%) 81 (10%) 11 56

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


All 81 residues with a non-rotameric sidechain are listed below. They are sorted by the frequencyof occurrence in the ensemble.

Mol Chain Res Type1 J 31 LEU1 H 49 LEU1 L 75 MET1 H 2 GLU1 J 49 LEU1 A 70 LEU1 K 50 ARG1 F 70 LEU1 I 2 GLU1 C 31 LEU1 F 2 GLU1 K 2 GLU1 B 31 LEU1 G 2 GLU1 K 70 LEU1 J 8 LEU1 I 50 ARG1 E 8 LEU1 J 50 ARG1 L 7 ASP1 A 2 GLU1 D 41 ARG1 D 50 ARG1 B 50 ARG1 D 49 LEU1 E 49 LEU1 D 8 LEU1 F 8 LEU1 K 41 ARG1 E 31 LEU1 A 8 LEU1 B 8 LEU1 A 49 LEU1 B 41 ARG1 C 8 LEU1 E 70 LEU1 C 70 LEU1 A 31 LEU1 E 41 ARG1 F 31 LEU1 J 41 ARG




Mol Chain Res Type1 E 50 ARG1 G 41 ARG1 K 49 LEU1 D 2 GLU1 G 8 LEU1 H 8 LEU1 C 2 GLU2 M 97 LYS1 J 70 LEU1 C 49 LEU1 H 70 LEU1 A 50 ARG1 G 50 ARG1 B 70 LEU1 C 50 ARG1 H 50 ARG1 F 49 LEU1 I 8 LEU1 D 31 LEU1 F 50 ARG1 A 41 ARG1 F 41 ARG1 I 70 LEU1 G 49 LEU1 K 8 LEU1 B 49 LEU1 I 41 ARG1 I 31 LEU1 C 41 ARG1 B 2 GLU1 H 41 ARG1 K 31 LEU2 M 99 LYS1 E 2 GLU1 J 2 GLU1 G 70 LEU1 I 49 LEU1 D 70 LEU1 H 31 LEU1 G 31 LEU


6.3.3 RNA iO

There are no RNA molecules in this entry.

6.4 Non-standard residues in protein, DNA, RNA chains iO

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

6.5 Carbohydrates iO

There are no carbohydrates in this entry.

6.6 Ligand geometry iO

There are no ligands in this entry.

6.7 Other polymers iO

There are no such molecules in this entry.

6.8 Polymer linkage issues iO

There are no chain breaks in this entry.

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

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




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


7 Chemical shift validation iO

No chemical shift data were provided

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

full wwpdb nmr structure validation report o i · 2020. 5. 31. · full wwpdb nmr structure...

Documents