Full wwPDB X-ray Structure Validation Report i - RCSB...

Full wwPDB X-ray Structure Validation Report i○

Mar 21, 2019 – 07:46 AM EDT

PDB ID : 4WSNTitle : Crystal structure of the COP9 signalosome, a P1 crystal form

Authors : Bunker, R.D.; Lingaraju, G.M.; Thoma, N.H.Deposited on : 2014-10-28

Resolution : 5.50 Å(reported)

This is a Full wwPDB X-ray 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/XrayValidationReportHelpwith 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:

MolProbity : 4.02b-467Xtriage (Phenix) : 1.13

EDS : rb-20031633Percentile statistics : 20171227.v01 (using entries in the PDB archive December 27th 2017)

Refmac : 5.8.0158CCP4 : 7.0 (Gargrove)

Ideal geometry (proteins) : Engh & Huber (2001)Ideal geometry (DNA, RNA) : Parkinson et al. (1996)

Validation Pipeline (wwPDB-VP) : rb-20031633

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



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

Full wwPDB X-ray Structure Validation Report 4WSN

1 Overall quality at a glance i○

The following experimental techniques were used to determine the structure:X-RAY DIFFRACTION

The reported resolution of this entry is 5.50 Å.

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)

Similar resolution(#Entries, resolution range(Å))

Rfree 111664 1015 (7.20-3.80)Clashscore 122126 1090 (7.20-3.80)

Ramachandran outliers 120053 1020 (7.20-3.80)Sidechain outliers 120020 1010 (7.20-3.78)RSRZ outliers 108989 1025 (7.32-3.66)

The table below summarises the geometric issues observed across the polymeric chains and their fitto the electron density. The red, orange, yellow and green segments on the lower bar indicate thefraction of residues that contain outliers for >=3, 2, 1 and 0 types of geometric quality criteria. Agrey segment represents the fraction of residues that are not modelled. The numeric value for eachfraction is indicated below the corresponding segment, with a dot representing fractions <=5%The upper red bar (where present) indicates the fraction of residues that have poor fit to theelectron density. The numeric value is given above the bar.

Mol Chain Length Quality of chain

1 A 480

1 I 480

1 Q 480

1 Y 480

1 g 480Continued on next page...

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


Continued from previous page...Mol Chain Length Quality of chain

1 o 480

2 B 447

2 J 447

2 R 447

2 Z 447

2 h 447

2 p 447

3 C 427

3 K 427

3 S 427

3 a 427

3 i 427

3 q 427

4 D 410

4 L 410

4 T 410

4 b 410

4 j 410

4 r 410

5 E 325

5 M 325

5 U 325

5 c 325

5 k 325

5 s 325Continued on next page...


Continued from previous page...Mol Chain Length Quality of chain

6 F 331

6 N 331

6 V 331

6 d 331

6 l 331

6 t 331

7 G 222

7 O 222

7 W 222

7 e 222

7 m 222

7 u 222

8 H 213

8 P 213

8 X 213

8 f 213

8 n 213

8 v 213


2 Entry composition i○

There are 9 unique types of molecules in this entry. The entry contains 124428 atoms, of which 0are hydrogens and 0 are deuteriums.

In the tables below, the ZeroOcc column contains the number of atoms modelled with zero occu-pancy, the AltConf column contains the number of residues with at least one atom in alternateconformation and the Trace column contains the number of residues modelled with at most 2atoms.

• Molecule 1 is a protein called COP9 signalosome complex subunit 1.

Mol Chain Residues Atoms ZeroOcc AltConf Trace

1 A 419 Total C N O S3348 2113 588 625 22 0 0 0

1 I 419 Total C N O S3348 2113 588 625 22 0 0 0

1 Q 419 Total C N O S3348 2113 588 625 22 0 0 0

1 Y 419 Total C N O S3348 2113 588 625 22 0 0 0

1 g 419 Total C N O S3348 2113 588 625 22 0 0 0

1 o 419 Total C N O S3348 2113 588 625 22 0 0 0

There are 24 discrepancies between the modelled and reference sequences:

Chain Residue Modelled Actual Comment ReferenceA 48 GLY - expression tag UNP Q13098A 49 GLY - expression tag UNP Q13098A 50 GLY - expression tag UNP Q13098A 51 ARG - expression tag UNP Q13098I 48 GLY - expression tag UNP Q13098I 49 GLY - expression tag UNP Q13098I 50 GLY - expression tag UNP Q13098I 51 ARG - expression tag UNP Q13098Q 48 GLY - expression tag UNP Q13098Q 49 GLY - expression tag UNP Q13098Q 50 GLY - expression tag UNP Q13098Q 51 ARG - expression tag UNP Q13098Y 48 GLY - expression tag UNP Q13098Y 49 GLY - expression tag UNP Q13098Y 50 GLY - expression tag UNP Q13098Y 51 ARG - expression tag UNP Q13098g 48 GLY - expression tag UNP Q13098

Continued on next page...

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


Continued from previous page...Chain Residue Modelled Actual Comment Reference

g 49 GLY - expression tag UNP Q13098g 50 GLY - expression tag UNP Q13098g 51 ARG - expression tag UNP Q13098o 48 GLY - expression tag UNP Q13098o 49 GLY - expression tag UNP Q13098o 50 GLY - expression tag UNP Q13098o 51 ARG - expression tag UNP Q13098



2 B 403 Total C N O S3304 2102 566 621 15 0 0 0

2 J 403 Total C N O S3304 2102 566 621 15 0 0 0

2 R 403 Total C N O S3304 2102 566 621 15 0 0 0

2 Z 403 Total C N O S3304 2102 566 621 15 0 0 0

2 h 403 Total C N O S3304 2102 566 621 15 0 0 0

2 p 403 Total C N O S3304 2102 566 621 15 0 0 0


Chain Residue Modelled Actual Comment ReferenceB -3 GLY - expression tag UNP P61201B -2 GLY - expression tag UNP P61201B -1 GLY - expression tag UNP P61201B 0 ARG - expression tag UNP P61201J -3 GLY - expression tag UNP P61201J -2 GLY - expression tag UNP P61201J -1 GLY - expression tag UNP P61201J 0 ARG - expression tag UNP P61201R -3 GLY - expression tag UNP P61201R -2 GLY - expression tag UNP P61201R -1 GLY - expression tag UNP P61201R 0 ARG - expression tag UNP P61201Z -3 GLY - expression tag UNP P61201Z -2 GLY - expression tag UNP P61201Z -1 GLY - expression tag UNP P61201




Z 0 ARG - expression tag UNP P61201h -3 GLY - expression tag UNP P61201h -2 GLY - expression tag UNP P61201h -1 GLY - expression tag UNP P61201h 0 ARG - expression tag UNP P61201p -3 GLY - expression tag UNP P61201p -2 GLY - expression tag UNP P61201p -1 GLY - expression tag UNP P61201p 0 ARG - expression tag UNP P61201



3 C 401 Total C N O S3191 2032 535 598 26 0 0 0

3 K 401 Total C N O S3191 2032 535 598 26 0 0 0

3 S 401 Total C N O S3191 2032 535 598 26 0 0 0

3 a 401 Total C N O S3191 2032 535 598 26 0 0 0

3 i 401 Total C N O S3191 2032 535 598 26 0 0 0

3 q 401 Total C N O S3191 2032 535 598 26 0 0 0


Chain Residue Modelled Actual Comment ReferenceC -3 GLY - expression tag UNP Q9UNS2C -2 GLY - expression tag UNP Q9UNS2C -1 GLY - expression tag UNP Q9UNS2C 0 ARG - expression tag UNP Q9UNS2K -3 GLY - expression tag UNP Q9UNS2K -2 GLY - expression tag UNP Q9UNS2K -1 GLY - expression tag UNP Q9UNS2K 0 ARG - expression tag UNP Q9UNS2S -3 GLY - expression tag UNP Q9UNS2S -2 GLY - expression tag UNP Q9UNS2S -1 GLY - expression tag UNP Q9UNS2S 0 ARG - expression tag UNP Q9UNS2a -3 GLY - expression tag UNP Q9UNS2




a -2 GLY - expression tag UNP Q9UNS2a -1 GLY - expression tag UNP Q9UNS2a 0 ARG - expression tag UNP Q9UNS2i -3 GLY - expression tag UNP Q9UNS2i -2 GLY - expression tag UNP Q9UNS2i -1 GLY - expression tag UNP Q9UNS2i 0 ARG - expression tag UNP Q9UNS2q -3 GLY - expression tag UNP Q9UNS2q -2 GLY - expression tag UNP Q9UNS2q -1 GLY - expression tag UNP Q9UNS2q 0 ARG - expression tag UNP Q9UNS2



4 D 406 Total C N O S3251 2047 566 622 16 0 0 0

4 L 406 Total C N O S3251 2047 566 622 16 0 0 0

4 T 406 Total C N O S3251 2047 566 622 16 0 0 0

4 b 406 Total C N O S3251 2047 566 622 16 0 0 0

4 j 406 Total C N O S3251 2047 566 622 16 0 0 0

4 r 406 Total C N O S3251 2047 566 622 16 0 0 0


Chain Residue Modelled Actual Comment ReferenceD -3 GLY - expression tag UNP Q9BT78D -2 GLY - expression tag UNP Q9BT78D -1 GLY - expression tag UNP Q9BT78D 0 ARG - expression tag UNP Q9BT78L -3 GLY - expression tag UNP Q9BT78L -2 GLY - expression tag UNP Q9BT78L -1 GLY - expression tag UNP Q9BT78L 0 ARG - expression tag UNP Q9BT78T -3 GLY - expression tag UNP Q9BT78T -2 GLY - expression tag UNP Q9BT78T -1 GLY - expression tag UNP Q9BT78




T 0 ARG - expression tag UNP Q9BT78b -3 GLY - expression tag UNP Q9BT78b -2 GLY - expression tag UNP Q9BT78b -1 GLY - expression tag UNP Q9BT78b 0 ARG - expression tag UNP Q9BT78j -3 GLY - expression tag UNP Q9BT78j -2 GLY - expression tag UNP Q9BT78j -1 GLY - expression tag UNP Q9BT78j 0 ARG - expression tag UNP Q9BT78r -3 GLY - expression tag UNP Q9BT78r -2 GLY - expression tag UNP Q9BT78r -1 GLY - expression tag UNP Q9BT78r 0 ARG - expression tag UNP Q9BT78



5 E 298 Total C N O S2366 1510 393 450 13 0 0 0

5 M 298 Total C N O S2366 1510 393 450 13 0 0 0

5 U 298 Total C N O S2366 1510 393 450 13 0 0 0

5 c 298 Total C N O S2366 1510 393 450 13 0 0 0

5 k 298 Total C N O S2366 1510 393 450 13 0 0 0

5 s 298 Total C N O S2366 1510 393 450 13 0 0 0


Chain Residue Modelled Actual Comment ReferenceE 10 GLY - expression tag UNP Q92905E 11 GLY - expression tag UNP Q92905E 12 GLY - expression tag UNP Q92905E 13 ARG - expression tag UNP Q92905M 10 GLY - expression tag UNP Q92905M 11 GLY - expression tag UNP Q92905M 12 GLY - expression tag UNP Q92905M 13 ARG - expression tag UNP Q92905U 10 GLY - expression tag UNP Q92905




U 11 GLY - expression tag UNP Q92905U 12 GLY - expression tag UNP Q92905U 13 ARG - expression tag UNP Q92905c 10 GLY - expression tag UNP Q92905c 11 GLY - expression tag UNP Q92905c 12 GLY - expression tag UNP Q92905c 13 ARG - expression tag UNP Q92905k 10 GLY - expression tag UNP Q92905k 11 GLY - expression tag UNP Q92905k 12 GLY - expression tag UNP Q92905k 13 ARG - expression tag UNP Q92905s 10 GLY - expression tag UNP Q92905s 11 GLY - expression tag UNP Q92905s 12 GLY - expression tag UNP Q92905s 13 ARG - expression tag UNP Q92905



6 F 288 Total C N O S2263 1445 375 428 15 0 0 0

6 N 288 Total C N O S2263 1445 375 428 15 0 0 0

6 V 288 Total C N O S2263 1445 375 428 15 0 0 0

6 d 288 Total C N O S2263 1445 375 428 15 0 0 0

6 l 288 Total C N O S2263 1445 375 428 15 0 0 0

6 t 288 Total C N O S2263 1445 375 428 15 0 0 0


Chain Residue Modelled Actual Comment ReferenceF -3 GLY - expression tag UNP Q7L5N1F -2 GLY - expression tag UNP Q7L5N1F -1 GLY - expression tag UNP Q7L5N1F 0 ARG - expression tag UNP Q7L5N1N -3 GLY - expression tag UNP Q7L5N1N -2 GLY - expression tag UNP Q7L5N1N -1 GLY - expression tag UNP Q7L5N1




N 0 ARG - expression tag UNP Q7L5N1V -3 GLY - expression tag UNP Q7L5N1V -2 GLY - expression tag UNP Q7L5N1V -1 GLY - expression tag UNP Q7L5N1V 0 ARG - expression tag UNP Q7L5N1d -3 GLY - expression tag UNP Q7L5N1d -2 GLY - expression tag UNP Q7L5N1d -1 GLY - expression tag UNP Q7L5N1d 0 ARG - expression tag UNP Q7L5N1l -3 GLY - expression tag UNP Q7L5N1l -2 GLY - expression tag UNP Q7L5N1l -1 GLY - expression tag UNP Q7L5N1l 0 ARG - expression tag UNP Q7L5N1t -3 GLY - expression tag UNP Q7L5N1t -2 GLY - expression tag UNP Q7L5N1t -1 GLY - expression tag UNP Q7L5N1t 0 ARG - expression tag UNP Q7L5N1

• Molecule 7 is a protein called COP9 signalosome complex subunit 7a.


7 G 208 Total C N O S1631 1028 287 312 4 0 0 0

7 O 208 Total C N O S1631 1028 287 312 4 0 0 0

7 W 208 Total C N O S1631 1028 287 312 4 0 0 0

7 e 208 Total C N O S1631 1028 287 312 4 0 0 0

7 m 208 Total C N O S1631 1028 287 312 4 0 0 0

7 u 208 Total C N O S1631 1028 287 312 4 0 0 0


Chain Residue Modelled Actual Comment ReferenceG -3 GLY - expression tag UNP Q9UBW8G -2 GLY - expression tag UNP Q9UBW8G -1 GLY - expression tag UNP Q9UBW8G 0 ARG - expression tag UNP Q9UBW8O -3 GLY - expression tag UNP Q9UBW8




O -2 GLY - expression tag UNP Q9UBW8O -1 GLY - expression tag UNP Q9UBW8O 0 ARG - expression tag UNP Q9UBW8W -3 GLY - expression tag UNP Q9UBW8W -2 GLY - expression tag UNP Q9UBW8W -1 GLY - expression tag UNP Q9UBW8W 0 ARG - expression tag UNP Q9UBW8e -3 GLY - expression tag UNP Q9UBW8e -2 GLY - expression tag UNP Q9UBW8e -1 GLY - expression tag UNP Q9UBW8e 0 ARG - expression tag UNP Q9UBW8m -3 GLY - expression tag UNP Q9UBW8m -2 GLY - expression tag UNP Q9UBW8m -1 GLY - expression tag UNP Q9UBW8m 0 ARG - expression tag UNP Q9UBW8u -3 GLY - expression tag UNP Q9UBW8u -2 GLY - expression tag UNP Q9UBW8u -1 GLY - expression tag UNP Q9UBW8u 0 ARG - expression tag UNP Q9UBW8



8 H 173 Total C N O S1383 885 240 254 4 0 0 0

8 P 173 Total C N O S1383 885 240 254 4 0 0 0

8 X 173 Total C N O S1383 885 240 254 4 0 0 0

8 f 173 Total C N O S1383 885 240 254 4 0 0 0

8 n 173 Total C N O S1383 885 240 254 4 0 0 0

8 v 173 Total C N O S1383 885 240 254 4 0 0 0


Chain Residue Modelled Actual Comment ReferenceH -3 GLY - expression tag UNP Q99627H -2 GLY - expression tag UNP Q99627H -1 GLY - expression tag UNP Q99627




H 0 ARG - expression tag UNP Q99627P -3 GLY - expression tag UNP Q99627P -2 GLY - expression tag UNP Q99627P -1 GLY - expression tag UNP Q99627P 0 ARG - expression tag UNP Q99627X -3 GLY - expression tag UNP Q99627X -2 GLY - expression tag UNP Q99627X -1 GLY - expression tag UNP Q99627X 0 ARG - expression tag UNP Q99627f -3 GLY - expression tag UNP Q99627f -2 GLY - expression tag UNP Q99627f -1 GLY - expression tag UNP Q99627f 0 ARG - expression tag UNP Q99627n -3 GLY - expression tag UNP Q99627n -2 GLY - expression tag UNP Q99627n -1 GLY - expression tag UNP Q99627n 0 ARG - expression tag UNP Q99627v -3 GLY - expression tag UNP Q99627v -2 GLY - expression tag UNP Q99627v -1 GLY - expression tag UNP Q99627v 0 ARG - expression tag UNP Q99627

• Molecule 9 is ZINC ION (three-letter code: ZN) (formula: Zn).

Mol Chain Residues Atoms ZeroOcc AltConf

9 k 1 Total Zn1 1 0 0

9 E 1 Total Zn1 1 0 0

9 c 1 Total Zn1 1 0 0

9 U 1 Total Zn1 1 0 0

9 s 1 Total Zn1 1 0 0

9 M 1 Total Zn1 1 0 0


3 Residue-property plots i○

These plots are drawn for all protein, RNA and DNA chains in the entry. The first graphic fora chain summarises the proportions of the various outlier classes displayed in the second graphic.The second graphic shows the sequence view annotated by issues in geometryand electron density.Residues are color-coded according to the number of geometric quality criteria for which theycontain at least one outlier: green = 0, yellow = 1, orange = 2 and red = 3 or more. A red dotabove a residue indicates a poor fit to the electron density (RSRZ > 2). Stretches of 2 or moreconsecutive residues without any outlier are shown as a green connector. Residues present in thesample, but not in the model, are shown in grey.

• Molecule 1: COP9 signalosome complex subunit 1

Chain A:

GLY

GLY

GLY

ARG

GLY

ALA

VAL

GLU

PRO

MET

GLN

ILE

ASP

VAL

ASP

PRO

GLN

GLU

ASP

PRO

GLN

ASN

ALA

PRO

ASP

VAL

ASN

TYR

VAL

V77

E78•

L82•

Y87•

L94

E98

H106

C107•

L115•

F126•

N127

V128•

P149

ASP

ALA

ILE

PRO

GLU

SER

GLY

VAL

GLU

PRO

P160•

R171

D182

H207•

Y208

L209

A217

Y221•

S222

R223•

A224

R225•

D226

Y227•

I242

V254

V258

T264

P265

D275

S276

A280

C287•

A288

A289

L294

A309•

D312

H313

C314

D315•

L319•

L320•

L342

L381

L390•

A395

P396

Y402

R408

S415

P416

I449•

L460•

R468

L477

E481

A486

L496

R497

N498

S504

P505

PRO

ARG

GLU

GLY

SER

GLN

GLY

GLU

LEU

THR

PRO

ALA

ASN

SER

GLN

SER

ARG

MET

SER

THR

ASN

MET


Chain I:

GLY

GLY

GLY

ARG

GLY

ALA

VAL

GLU

PRO

MET

GLN

ILE

ASP

VAL

ASP

PRO

GLN

GLU

ASP

PRO

GLN

ASN

ALA

PRO

ASP

VAL

ASN

TYR

VAL

V77

E78•

L82•

Y87•

L94

E98

R99

L100•

I103•

H106

C107•

L110•

R111•

A114•

L115•

A118•

F121•

F126•

N127•

V128•

Y131•

A148

P149

ASP

ALA

ILE

PRO

GLU

SER

GLY

VAL

GLU

PRO

P160•

A161•

L162•

R171

D182

K189•

S196•

I197•

Y208

L209

A217

R223•

A224•

R225•

D226•

Y227•

I242

V254

V258

T264

P265

D275

S276

A280

C287•

A288

A289

L294

A309•

D312

H313

C314

D315

L319•

L320•

L342

V346•

L381

L390•

A395

P396

Y402

R408

S415

P416

L477

E481

F482

A486

N498

P505

PRO

ARG

GLU

GLY

SER

GLN

GLY

GLU

LEU

THR

PRO

ALA

ASN

SER

GLN

SER

ARG

MET

SER

THR

ASN

MET


Chain Q:

GLY

GLY

GLY

ARG

GLY

ALA

VAL

GLU

PRO

MET

GLN

ILE

ASP

VAL

ASP

PRO

GLN

GLU

ASP

PRO

GLN

ASN

ALA

PRO

ASP

VAL

ASN

TYR

VAL

V77•

L82•

Y87•

L94

E98

R111•

A114•

L115•

K116

M117•

A118•

L119•

S120

F121•

V128•

A148

P149

ASP

ALA

ILE

PRO

GLU

SER

GLY

VAL

GLU

PRO

P160•

A161•

L162•

R171

D182

K194•

E195

S196•

H207•

Y208

L209

A217

R223•

A224

R225•

D226•

Y227•

V234•

M237•

C238•

I242

V254

T264

P265

D275

S276

A280

C287•

L294

L307•

L308

A309•

D312

H313

C314

D315

L319•

L320•

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


G329•

L342

L381

L390•

A395

P396

Y402

R408

S415

P416

I444

L477

E481

A486

N498

P505

PRO

ARG

GLU

GLY

SER

GLN

GLY

GLU

LEU

THR

PRO

ALA

ASN

SER

GLN

SER

ARG

MET

SER

THR

ASN

MET


Chain Y:

GLY

GLY

GLY

ARG

GLY

ALA

VAL

GLU

PRO

MET

GLN

ILE

ASP

VAL

ASP

PRO

GLN

GLU

ASP

PRO

GLN

ASN

ALA

PRO

ASP

VAL

ASN

TYR

VAL

V77

E78•

N79•

L82•

Y87•

L94

E98

Q101•

P108

T109

A114•

F126•

N127

V128

I134•

P149

ASP

ALA

ILE

PRO

GLU

SER

GLY

VAL

GLU

PRO

P160•

R171

D182

R198•

H207•

Y208

L209

A217

Y221•

R225•

D226

Y227•

A231•

I242

V254

T264

P265

D275

S276

A280

C287

L294

A309•

D312

H313

C314

D315•

L342

L381

A395

P396

Y402

R408

S415

P416

A420•

L477

E481

L496

R497

N498

P505

PRO

ARG

GLU

GLY

SER

GLN

GLY

GLU

LEU

THR

PRO

ALA

ASN

SER

GLN

SER

ARG

MET

SER

THR

ASN

MET


Chain g:

GLY

GLY

GLY

ARG

GLY

ALA

VAL

GLU

PRO

MET

GLN

ILE

ASP

VAL

ASP

PRO

GLN

GLU

ASP

PRO

GLN

ASN

ALA

PRO

ASP

VAL

ASN

TYR

VAL

V77

L82•

D83

L84•

Y87•

L94

I97•

L100•

H106

L115•

F126•

N127•

H135•

L138•

A141•

P149

ASP

ALA

ILE

PRO

GLU

SER

GLY

VAL

GLU

PRO

P160

D182

L185•

Y188•

K189•

Y208

R225•

D226

C238•

T264

E269•

D275

S276

C287

L291•

L294

A309•

C314

D315

L319•

L342

V346•

R408

A420•

N498

S504•

P505•

PRO

ARG

GLU

GLY

SER

GLN

GLY

GLU

LEU

THR

PRO

ALA

ASN

SER

GLN

SER

ARG

MET

SER

THR

ASN

MET


Chain o:

GLY

GLY

GLY

ARG

GLY

ALA

VAL

GLU

PRO

MET

GLN

ILE

ASP

VAL

ASP

PRO

GLN

GLU

ASP

PRO

GLN

ASN

ALA

PRO

ASP

VAL

ASN

TYR

VAL

V77

E78•

Y87•

L94

T109•

L110•

A118•

F126•

P149

ASP

ALA

ILE

PRO

GLU

SER

GLY

VAL

GLU

PRO

P160•

D182

K189•

S192•

I193

K194•

Y208

D226

Y227•

T264

E269•

D275

S276

C287•

L294

C314

D315

L319•

L320•

L342

R408

M489•

N498

P505

PRO

ARG

GLU

GLY

SER

GLN

GLY

GLU

LEU

THR

PRO

ALA

ASN

SER

GLN

SER

ARG

MET

SER

THR

ASN

MET


Chain B:

GLY

GLY

GLY

ARG

MET

SER

ASP

MET

GLU

ASP

ASP

PHE

MET

CYS

ASP

ASP

GLU

GLU

ASP

TYR

ASP

LEU

GLU

TYR

SER

GLU

ASP

SER

ASN

SER

GLU

PRO

ASN

V30

K43

E44

L51•

E61

A71•

F80•

N84

F85

Y92•

S101

A102

K123•

F131•

D141


N144

R162

Q180

THR

ASP

ASP

GLY

GLU

ASP

ASP

LEU

LYS

LYS

GLY

T192

Q193

Q208

K209

N210•

I228

P229

H230

P231

I237•

R238

E239•

C240•

G241•

R247

F259•

R272

C276

L277•

K278•

Y279

L280•

V281•

L282•

A283

M287

K288

S289

N292•

P293•

F294•

D295

S296•

Q297

E298•

A299•

I308•

M311•

V315

F342

N396

H413

Q414

K415

R416

G417

A443


Chain J:

GLY

GLY

GLY

ARG

MET

SER

ASP

MET

GLU

ASP

ASP

PHE

MET

CYS

ASP

ASP

GLU

GLU

ASP

TYR

ASP

LEU

GLU

TYR

SER

GLU

ASP

SER

ASN

SER

GLU

PRO

ASN

V30•

K43

E44

F54•

E61

W67•

N84

F85

S101

A102

K123

D141

A142

K143•

N144

R162

Q180

THR

ASP

ASP

GLY

GLU

ASP

ASP

LEU

LYS

LYS

GLY

T192

Q193

Q208

K212•

I228

P229

H230

P231

I237•

R238

E239

R247

F259•

R272

C276

L277•

K278•

Y279

L280•

V281

L282•

A283

M287

K288

S289

N292•

P293•

S296•

Q297

E298•

A299•

Y302•

I308•

L309•

A310

M311•

V315

F342

N396

E410•

H413

Q414

K415

R416

G417

N435

K441

L442

A443


Chain R:

GLY

GLY

GLY

ARG

MET

SER

ASP

MET

GLU

ASP

ASP

PHE

MET

CYS

ASP

ASP

GLU

GLU

ASP

TYR

ASP

LEU

GLU

TYR

SER

GLU

ASP

SER

ASN

SER

GLU

PRO

ASN

V30

K43

E44

E61

L72•

K77•

F80•

K81•

N84

F85

S101

A102

K123

F131•

D141

N144

R162

L175•

Q180

THR

ASP

ASP

GLY

GLU

ASP

ASP

LEU

LYS

LYS

GLY

T192

Q193

E201•

Q208

I228

P229

H230

P231

I237•

R238

E239

R247

F259•

R272

R273

T274•

T275

C276

L277•

K278•

Y279•

L280

V281•

L282

A283

M287

K288

S289

N292•

P293•

S296

Q297

E298•

K303

I308

M311•

T312•

V315

F342

N396

G400•

H413

Q414

K415

R416

G417

A443


Chain Z:

GLY

GLY

GLY

ARG

MET

SER

ASP

MET

GLU

ASP

ASP

PHE

MET

CYS

ASP

ASP

GLU

GLU

ASP

TYR

ASP

LEU

GLU

TYR

SER

GLU

ASP

SER

ASN

SER

GLU

PRO

ASN

V30•

K43

E44

L51•

F54•

Q55•

E61

M75•

N84

F85

Y92•

S101

A102

S111•

K123

F131•

D141

N144•

R162

Q180•

THR

ASP

ASP

GLY

GLU

ASP

ASP

LEU

LYS

LYS

GLY

T192

Q193

E201•

I202•

Q208

I228

P229

H230

P231

I237•

R238

E239•

C240•

G241•

R247

F258•

F259•

F262•

R272

C276

L277•

V281•

L282

A283

M287

K288

S289

N292•

P293•

S296

Q297

E298•

I308•

L309•

A310•

M311•

V315

F342

N396

H413

Q414

K415

R416

G417

L442•

A443



Chain h:GL

YGL

YGL

YAR

GME

TSE

RAS

PME

TGL

UAS

PAS

PPH

EME

TCY

SAS

PAS

PGL

UGL

UAS

PTY

RAS

PLE

UGL

UTY

RSE

RGL

UAS

PSE

RAS

NSE

RGL

UPR

OAS

NV3

0

K43

P47•

L51•

F54•

E61

W67•

A71•

F80•

K81•

L82•

T83

N84

I115•

I119•

F131•

K143•

R162

H176•

Q180

THR

ASP

ASP

GLY

GLU

ASP

ASP

LEU

LYS

LYS

GLY

T192

Q193

L194•

Q208

K209•

S221•

P229

H230

P231

I237•

R238

E239•

R247

F258•

F259•

F262•

S289

P293•

F294•

D295

S296

Q297

E298•

A299•

F342

N396

H413

Q414

A443


Chain p:

GLY

GLY

GLY

ARG

MET

SER

ASP

MET

GLU

ASP

ASP

PHE

MET

CYS

ASP

ASP

GLU

GLU

ASP

TYR

ASP

LEU

GLU

TYR

SER

GLU

ASP

SER

ASN

SER

GLU

PRO

ASN

V30

N34•

K43

E44

F54•

E61

A71•

M75•

N79•

F80•

K81•

L82•

T83

N84

Y92•

I119•

F131•

A142•

K143•

R162

H176•

Q180

THR

ASP

ASP

GLY

GLU

ASP

ASP

LEU

LYS

LYS

GLY

T192

Q193

L194•

Q208

P229

H230

P231

E239•

R247

F258•

L277•

K278

Y279•

S289

P293•

S296

Q297

E298•

M311•

F342

N396

G400•

H413

Q414

L442•

A443


Chain C:

GLY

GLY

GLY

ARG

MET

ALA

S3 V9 V12•

I28•

S31•

G32

E33

L42

L46

G47

A48

V51

Q52

E53•

H54•

S55•

V64

S70

V71

S86

T87

C88

N89

G90

E91

R94

R114

P117

L118

R119

L124

A127•

M131•

N136

Q137

L138

A152

K153

C154

M166

M167

C170•

K171

E172

A175

A178•

F181•

A215

L221

Y260•

M292

V295

L317•

S329

M341

I347

V358•

D362

N363

P364

E365

K366

Y367

P370

A371

M372

D377

L386

P401

Q402

F403

VAL

GLN

LYS

SER

MET

GLY

SER

GLN

GLU

ASP

ASP

SER

GLY

ASN

LYS

PRO

SER

SER

TYR

SER


Chain K:

GLY

GLY

GLY

ARG

MET

ALA

S3 V9 V12•

I28•

E33

L39•

L42

G47

V51

Q52•

E53•

H54•

V64

K65•

S70

V71

S86

T87

C88

N89

G90

E91

H92•

I93

R94

Y95•

R114

P117

L124

M131•

N136

Q137

L138

A152

K153

C154

M166

M167

E172

L221

Y260•

M292

V295

L299•

Y303•

I307•

S329

M341

I347

D362

N363

P364

E365

K366

Y367

M372

L386

V399•

N400

P401

Q402

F403

VAL

GLN

LYS

SER

MET

GLY

SER

GLN

GLU

ASP

ASP

SER

GLY

ASN

LYS

PRO

SER

SER

TYR


SER


Chain S:

GLY

GLY

GLY

ARG

MET

ALA

S3 A4 L5•

V9 L24•

E33

L42

G47

V51

Q52

E53•

H54•

V64

S70

V71

S86

T87

C88

N89

G90

E91•

H92•

I93

R94

R114

P117

L118•

L124

M131•

N136

Q137

L138•

T139•

A152

K153

C154

M166

M167

C170•

K171

E172

F181•

L221

V249

I253

Y260•

M292

V295

Y303•

T313

S329

M341

I347

Q353•

D362

N363

P364

E365

K366

Y367

M372

L386

P401

Q402

F403

VAL

GLN

LYS

SER

MET

GLY

SER

GLN

GLU

ASP

ASP

SER

GLY

ASN

LYS

PRO

SER

SER

TYR

SER


Chain a:

GLY

GLY

GLY

ARG

MET

ALA

S3 V9•

L27•

I28•

E33•

L39•

G47

V51

Q52

E53•

H54•

V58•

V71

I85•

S86

N89

G90

E91

A96•

R114

P117

L124

M131•

N136

T139•

S140•

I141

H142•

M167

C170•

K171

E172

A175

F181•

P212

S217•

L221

Y260•

N270•

I307•

S329

I347•

F348

A349•

D362

N363

P364

E365

P401

Q402

F403

VAL

GLN

LYS

SER

MET

GLY

SER

GLN

GLU

ASP

ASP

SER

GLY

ASN

LYS

PRO

SER

SER

TYR

SER


Chain i:

GLY

GLY

GLY

ARG

MET

ALA

S3 F8•

V12•

E33

G47

V51

Q52

E53•

H54•

V71

S86

N89

G90

E91

T99•

R114

P117

L124

N136

Q137

L138•

T139•

M167

E172

A175

Y176•

F181•

L221

K226•

Y260•

P272•

Y303•

S329

A349•

D362

N363

P364

E365

P370

P401

Q402

F403

VAL

GLN

LYS

SER

MET

GLY

SER

GLN

GLU

ASP

ASP

SER

GLY

ASN

LYS

PRO

SER

SER

TYR

SER


Chain q:

GLY

GLY

GLY

ARG

MET

ALA

S3 E33

G47

V51

Q52

E53•

H54•

S55

L56•

P69•

S70

V71

S86

N89

G90

E91

R94•

R114

P117

L124

M131•

N136

M167

E172

A175

F181•

T211•

L221

Y260•

P272•

I307•

V326•

S329

D362

N363

P364

E365

P401

Q402

F403

VAL

GLN

LYS

SER

MET

GLY

SER

GLN

GLU

ASP

ASP

SER

GLY

ASN

LYS

PRO

SER

SER

TYR

SER


Chain D:


GLY

GLY

GLY

ARG

M1 A4•

V5 R6•

Q7•

D8•

L9•

A10•

Q11•

L12•

M13•

N14

S15•

S16•

G17•

L22

Y26•

I34•

E40

V49•

E55

L66•

F69•

C70•

T71

H72•

E83

I84•

Y85•

H86•

F87

T88•

K91•

I92•

E100

L110•

A111•

R121

N122

A123•

A124•

Q125•

V126•

L127•

Y139•

N140

Y143•

K144•

L145•

E146

T147•

Y148•

L149

K150•

I151•

A152•

R153

L154•

Y155

L156•

D159

D160

P161•

E165•

L174•

T179

Y187

K188•

V189•

C190•

R193•

V194•

L195

D196•

Y197•

I202

I216•

L226•

K227

H228

A229

L230•

H231•

C232

T233•

M245

L246•

R254•

L264

L269

R274

G275

N276

M286

A294

N308

N318•

L327

L328

E329

F351

E362

T363

R364

E365

A366

L385

E394

A399

Q406


Chain L:

GLY

GLY

GLY

ARG

M1 L9•

L22•

Y26•

R27•

Q28

I29•

L30•

E31

K32•

A33

I34•

E40

F48•

V49•

L66•

F69•

C70•

T71

H72

D78•

E83

I84

Y85•

T88•

K91

Q108•

H109

L110•

A111•

R121•

L132•

K144•

L145•

E146

T147•

Y148•

L149

K150•

I151•

A152•

R153•

L154

Y155•

L156•

D159

Y167•

R170•

L174•

Q175

N176

E177•

S178

T179

Y187

K188•

V189•

C190•

Y191

A192•

R193•

Y197•

I202

R207•

Y208

N209•

E210

L211•

K214•

L223•

L226•

K227

H228

A229

L230•

L235•

M245

R254•

A260•

L264

R274

G275

N276

M286

A294

N308

L328

E329

F351

E362

E365

A366

S376•

L385

E394

A399

Q406


Chain T:

GLY

GLY

GLY

ARG

M1 L12•

M13

N14•

S15•

H19•

L22•

A23•

Y26•

R27•

Q28

I29•

L30•

E31

K32•

A33

I34•

S37

E40

F48•

V49•

M52•

S58

L59

V60

I61•

S62•

L66•

H72

T80•

E83

I84•

Y85

H86•

F87

T88•

L89•

E90

K91

F99•

R121•

A124•

N140

V141

L145•

Y148•

L149

K150•

I151•

A152•

R153

L154•

Y155•

D159

D160

P161•

L174•

S178•

T179

Y187

K188•

V189•

C190•

I202

R207•

L211•

L226•

K227

H228•

A229•

L230

H231•

M245

R254

A260•

L264

L269

R274

G275

N276

M286

A294

N308

L328

E329

G350•

F351•

E362

E365

A366

I374

E394

Q406


Chain b:

GLY

GLY

GLY

ARG

M1•

A2•

A3•

L9•

A10

Q11•

L12•

M13•

N14•

S15•

L22

Y26•

L30•

A33•

I34•

S37•

G38•

A39•

E40•

Q41•

L42•

E43

A44•

L45•

F48•

V49•

E50

A51•

M52•

V53•

N54

E55

N56•

V57•

I61•

Q64•

L65•

H72•

N75•

L76•

P77•

D78•

S79•

T80•

A81•

K82•

E83

H86•

F87

T88•

L89•

E90

K91•

I92•

S98•

F99•

V103•

R107•

Q108•

I113•

Y114

E115•

R121

L127•

Q138•

Y139•

Y143•

K144

L145•

E146•

T147•

Y148

L149•

K150•

I151

A152•

L156•

D159

Q163•

A164•

I168•

S172•

L173•

L174•

Q175

N176•

L183•

Q184

I185•

H186

Y187•

K188•

V189

C190•

Y191•

A192•

R193•

V194•

I202

L211•

S212

Y213•

H228

M245

L249•

L264

R274

G275

N276

M286

A294•

F351

E362

A366

E394

Q406



Chain j:

GLY

GLY

GLY

ARG

M1•

A2 A3•

A4•

V5•

R6•

Q7•

S16•

G17•

L22

I34•

Q35

L36•

E40

Q41•

L45•

F48•

V49•

V57•

S58•

L59•

V60•

I61•

S62•

R63•

Q64

L65•

L66•

F69•

C70•

T71

H72

L73•

L76•

E83

I84

Y85•

H86

F87•

T88•

L89•

E90

K91•

S98•

F99•

E100

E101

Q102•

V103•

I106•

R107•

Q108•

R121

N122

A123•

A124•

L127•

L132•

Q138•

Y139•

Y143•

K144

L145•

L149

R153•

L156•

D159

I168•

N169

R170•

C190•

Y191•

V194•

I202

L211•

K227

H228

M245

A260•

I272

I273

R274

G275

N276

M286

A294

F351

E362

A366

E394

Q406


Chain r:

GLY

GLY

GLY

ARG

M1•

A2•

A3•

A4•

V5•

R6 Q7•

D8•

S15•

S16•

G17•

L22

K32•

A33

I34•

Q35

L36•

E40

L45•

F48•

M52•

N56•

V57•

S58•

I61•

S62•

L66•

F69•

C70•

T71

H72

E83

I84

Y85•

T88•

L89•

E90•

K91•

S98•

F99•

V103•

A104

S105

I106•

R107•

R121

N122

A123•

A124•

L127•

I130•

P131

L132•

Q138•

Y143•

K144

L145•

E146

T147•

Y148

L149

L156•

D159

D160

P161•

A164•

Y167•

I168•

I185•

V189•

C190•

V194•

I202

L211•

H228

M245

L258•

A259

A260•

R274

G275

N276

M286

A294

F351

E362

A366

E394

Q406


Chain E:

GLY

GLY

GLY

ARG

GLU

LEU

ALA

ASN

ASN

MET

GLN

GLU

ALA

GLN

S24

Y29•

K43

H49•

A59•

V77

M78•

K84•

V85•

P99•

V100•

T103•

N108•

A109•

Q110•

Y116

A124

R129

L130

E131•

H140

W146•

L147•

E163

P164

F165

V166•

A167•

V168•

T173

F186•

R187•

T188•

Y189•

P190•

P195

E198

G199

P200

S201

E202•

T205•

Y261

Q265

V266

F267

L280

G281

R282

G283

SER

PHE

MET

LEU

GLY

LEU

GLU

THR

HIS

ASP

ARG

LYS

S296•

I333

SER


Chain M:

GLY

GLY

GLY

ARG

GLU

LEU

ALA

ASN

ASN

MET

GLN

GLU

ALA

GLN

S24

Y29•

K43

H49•

H50•

V77•

M78•

K84•

V85•

V100•

T103•

A109•

Q110•

Y116

A124

R129•

L130

E131•

W136•

H140

Y143•

W146•

L147•

E163

P164

F165

V166•

A167•

T173

R174

T175

V181

F186•

R187

T188•

Y189•

P190•

Y193

K194

P195•

E198

G199

P200•

S201

Y261

Q265

V266

F267

K272•

L280

G281

R282

G283

SER

PHE

MET

LEU

GLY

LEU

GLU

THR

HIS

ASP

ARG

LYS

S296•

I333

SER



Chain U:GL

YGL

YGL

YAR

GGL

ULE

UAL

AAS

NAS

NME

TGL

NGL

UAL

AGL

NS2

4

Y29•

K43

L63

V77

M78•

K84•

V85•

P99•

T103•

N108•

A109•

Q110•

Y116

Y120

A124

R129

L130

E131•

W136•

H140

W146•

E163

P164

F165

V166•

A167•

T173

R174

T175

I176

V181

F186•

R187•

T188•

Y189•

P190•

P195•

P196•

D197•

E198•

G199

P200•

S201•

Y261

Q265

V266

F267

K272•

L280

G281

R282•

G283

SER

PHE

MET

LEU

GLY

LEU

GLU

THR

HIS

ASP

ARG

LYS

S296•

E297•

K324

I333

SER


Chain c:

GLY

GLY

GLY

ARG

GLU

LEU

ALA

ASN

ASN

MET

GLN

GLU

ALA

GLN

S24•

K43

V77

M78•

K84•

V85•

M90•

D94•

S95•

L98•

P99•

V100•

T103•

A109•

S139•

H140

L147•

E163

P164

F165

V166

A167•

T173

A185•

F186•

R187•

T188•

Y189•

E198

G199

P200

S201

F267

G281

R282

G283

SER

PHE

MET

LEU

GLY

LEU

GLU

THR

HIS

ASP

ARG

LYS

S296•

I333

SER


Chain k:

GLY

GLY

GLY

ARG

GLU

LEU

ALA

ASN

ASN

MET

GLN

GLU

ALA

GLN

S24•

Y29•

K43

H49•

H50•

V77

M78•

K84•

V85•

D86•

T103•

W136•

H140

W146•

L147•

E163

P164

F165

V166

A167•

T173

F186•

R187•

T188•

E198

G199

P200

S201•

E202•

Y221•

F267

S270•

G281

R282

G283

SER

PHE

MET

LEU

GLY

LEU

GLU

THR

HIS

ASP

ARG

LYS

S296

I333

SER


Chain s:

GLY

GLY

GLY

ARG

GLU

LEU

ALA

ASN

ASN

MET

GLN

GLU

ALA

GLN

S24

Y29•

K30

Y31•

K43

F52•

V77

M78•

V85•

M90•

L98•

P99•

V100•

T103•

A109•

Q110•

E131•

W136•

H140

W146•

L147•

E163

P164

F165

V166

A167•

T173

R187•

T188•

E198

G199

P200

S201•

E202•

Y221•

T263•

F267

G281

R282

G283

SER

PHE

MET

LEU

GLY

LEU

GLU

THR

HIS

ASP

ARG

LYS

S296

I333

SER


Chain F:

GLY

GLY

GLY

ARG

MET

ALA

ALA

ALA

ALA

ALA

ALA

ALA

ALA

ALA

THR

ASN

GLY

THR

GLY

GLY

SER

SER

GLY

MET

GLU

VAL

ASP

ALA

ALA

VAL

VAL

PRO

S29

T36

R57

R79

L90•

I98•

E110

Q111

F112

K113

Q114

E120

N155

P164

D173•

I174

A179•

T187•

Y188

T189•

L190

A191•

E213•

N214

S215•

T216

V217

A218

R234

L237

A244

V250

L257•

Y261•

L267

P268

T272

D285

N303

Q316

GLY

ILE

GLY

ARG

ARG

MET

ARG

GLY

LEU

PHE

PHE



Chain N:

GLY

GLY

GLY

ARG

MET

ALA

ALA

ALA

ALA

ALA

ALA

ALA

ALA

ALA

THR

ASN

GLY

THR

GLY

GLY

SER

SER

GLY

MET

GLU

VAL

ASP

ALA

ALA

VAL

VAL

PRO

S29

T36

G37

S38•

E88•

E110

Q111

F112

K113

Q114

E120

P131•

D135•

N155

K159•

P164

D173•

I174•

M181•

L182

F183•

T187•

A191•

V203

N214

V217

A218

R234

L237

A244

V250

P251

F252•

L267

P268

D285

K297

N303

Q316

GLY

ILE

GLY

ARG

ARG

MET

ARG

GLY

LEU

PHE

PHE


Chain V:

GLY

GLY

GLY

ARG

MET

ALA

ALA

ALA

ALA

ALA

ALA

ALA

ALA

ALA

THR

ASN

GLY

THR

GLY

GLY

SER

SER

GLY

MET

GLU

VAL

ASP

ALA

ALA

VAL

VAL

PRO

S29

T36•

L46

R79

S86•

F87•

E88•

L89•

I98•

K108•

E109

E110

Q111

F112

K113

Q114

E120

P131•

D135•

N155

P164

I174•

M181•

L182•

F183•

T187•

E194

M206•

T207•

A208•

S211•

G212•

E213

N214

V217

A218

A244

V250

P251

F252•

L267

P268

D285

N303

Q316

GLY

ILE

GLY

ARG

ARG

MET

ARG

GLY

LEU

PHE

PHE


Chain d:

GLY

GLY

GLY

ARG

MET

ALA

ALA

ALA

ALA

ALA

ALA

ALA

ALA

ALA

THR

ASN

GLY

THR

GLY

GLY

SER

SER

GLY

MET

GLU

VAL

ASP

ALA

ALA

VAL

VAL

PRO

S29

T36

F112

E120

K159•

F183•

T187•

Y188

T189•

L190

A191•

N214

V217

Y241•

V242•

L267

P268

D285

Q316

GLY

ILE

GLY

ARG

ARG

MET

ARG

GLY

LEU

PHE

PHE


Chain l:

GLY

GLY

GLY

ARG

MET

ALA

ALA

ALA

ALA

ALA

ALA

ALA

ALA

ALA

THR

ASN

GLY

THR

GLY

GLY

SER

SER

GLY

MET

GLU

VAL

ASP

ALA

ALA

VAL

VAL

PRO

S29

T36•

G37•

S38•

V39

S40•

E88•

F112

E120

E147•

E169•

S170•

M181•

L182•

F183•

T187•

T207•

A208•

T209

G210•

S211•

G212•

E213

N214

L267

P268

D285

Q316

GLY

ILE

GLY

ARG

ARG

MET

ARG

GLY

LEU

PHE

PHE


Chain t:

GLY

GLY

GLY

ARG

MET

ALA

ALA

ALA

ALA

ALA

ALA

ALA

ALA

ALA

THR

ASN

GLY

THR

GLY

GLY

SER

SER

GLY

MET

GLU

VAL

ASP

ALA

ALA

VAL

VAL

PRO

S29

V35•

T36•

G37•

S40•

Q67•

V68•

I69•

L89•

F112

E120

E169•

S170•

M181•

L182

F183•

T187•

Y188

T189•


M206•

T207•

A208•

T209•

G210•

S211•

G212•

E213

N214

L257•

C264•

L267

P268

D285

Q316

GLY

ILE

GLY

ARG

ARG

MET

ARG

GLY

LEU

PHE

PHE

• Molecule 7: COP9 signalosome complex subunit 7a

Chain G:

GLY

GLY

GLY

ARG

MET

SER

ALA

GLU

VAL

LYS

VAL

T8 A19•

G24

I31•

L35•

Y41•

V42

F43•

L46•

L47•

L55

T63•

L66•

L67•

F70•

A71

Y72

L88•

N94

H98

V102

C110

I111

P112

R126

L141

G159•

R160•

D161

L167

T173

A195•

N196•

Q202

N215

LEU

LYS

LYS


Chain O:

GLY

GLY

GLY

ARG

MET

SER

ALA

GLU

VAL

LYS

VAL

T8 G24

I31•

L35•

F43•

L46•

L55

T63•

L66•

L67•

F70•

A71

Y72

Y78•

Q92•

K93

N94

H98

V102

C110

I111

P112

D139•

V140

L141

R142•

G159•

R160•

D161

L167

I170•

T173

N196•

Q202

N215

LEU

LYS

LYS


Chain W:

GLY

GLY

GLY

ARG

MET

SER

ALA

GLU

VAL

LYS

VAL

T8•

G24

I31•

H32•

L35•

F43•

L46•

L55

T63•

F64•

R65

L66•

L67•

F70•

A71

Y72

N94

H98

V102

K107

C110

D139•

V140

L141

D161

L167

I170•

T173

A195•

Q202

N215•

LEU

LYS

LYS


Chain e:

GLY

GLY

GLY

ARG

MET

SER

ALA

GLU

VAL

LYS

VAL

T8•

L27•

I31•

L35•

F43•

L46•

T63•

F70•

A71

Y72

H98

C110

R160•

D161

L167

I170•

T173

N196•

Q202

N215

LEU

LYS

LYS


Chain m:

GLY

GLY

GLY

ARG

MET

SER

ALA

GLU

VAL

LYS

VAL

T8 F15•

L18•

A19•

K23•

I31•

L46•

F70•

A71

Y72

H98

C110

D161

L167

T173

A195•

Q202

N215

LEU

LYS

LYS



Chain u:GL

YGL

YGL

YAR

GME

TSE

RAL

AGL

UVA

LLY

SVA

LT8•

A19•

L46•

F70•

A71

Y72

H98

C110

R160•

D161

L167

I170•

T173

H198•

Q202

N215

LEU

LYS

LYS


Chain H:

GLY

GLY

GLY

ARG

MET

PRO

VAL

ALA

VAL

MET

ALA

GLU

SER

ALA

F11

E24•

G29

G30

T33

Y37•

G38•

Q39•

L46•

H47

N48

R59

E70

L71•

V77•

G78•

Q79

R80

T92•

V102

Q103

P104

I105•

M106

L109•

T113•

D132

F133•

E142

V162•

R165

K166

P167•

VAL

ALA

GLY

ALA

LEU

ASP

VAL

SER

PHE

ASN

LYS

PHE

ILE

PRO

LEU

SER

GLU

PRO

ALA

PRO

VAL

PRO

PRO

ILE

PRO

ASN

E194

Y203

N209


Chain P:

GLY

GLY

GLY

ARG

MET

PRO

VAL

ALA

VAL

MET

ALA

GLU

SER

ALA

F11

S12

F13•

G30•

T33

Y37•

G38•

Q39•

L40

L41•

A42•

L45•

L46

H47

N48

R59

E70

L71•

I74•

R80

H96•

V102

Q103

P104

I105•

M106

L109•

I128•

D132

F133•

E142

W153•

Q154

L163

P164

R165

K166

P167

VAL

ALA

GLY

ALA

LEU

ASP

VAL

SER

PHE

ASN

LYS

PHE

ILE

PRO

LEU

SER

GLU

PRO

ALA

PRO

VAL

PRO

PRO

ILE

PRO

ASN

E194

L207

E208

N209•


Chain X:

GLY

GLY

GLY

ARG

MET

PRO

VAL

ALA

VAL

MET

ALA

GLU

SER

ALA

F11

G30

T33

Y37•

G38•

A42•

L45•

L46

H47

N48•

R59

N68•

S69

E70•

L71•

I74•

V77•

R80

I93•

V102

Q103

P104

I105

M106

L109•

T113•

A124•

Y125•

D132

E142

W153•

V162•

R165

K166

P167

VAL

ALA

GLY

ALA

LEU

ASP

VAL

SER

PHE

ASN

LYS

PHE

ILE

PRO

LEU

SER

GLU

PRO

ALA

PRO

VAL

PRO

PRO

ILE

PRO

ASN

E194

N209


Chain f:

GLY

GLY

GLY

ARG

MET

PRO

VAL

ALA

VAL

MET

ALA

GLU

SER

ALA

F11

S12

F13•

G30

T33

V36•

Y37•

G38•

Q39•

L40•

L41•

A42•

L46•

H47

N48

E70

I74•

V77•

R80

T92•

I93•

I105•

A108•

L109•

T113•

Y125•

I128•

I129

A130•

D131

D132

E142

W153•

Q154•

A155•

V162•

L163•

P164•

R165

K166

P167

VAL

ALA

GLY

ALA

LEU

ASP

VAL

SER

PHE

ASN

LYS

PHE

ILE

PRO

LEU

SER

GLU

PRO

ALA

PRO

VAL

PRO

PRO

ILE

PRO

ASN

E194

N209



Chain n:GL

YGL

YGL

YAR

GME

TPR

OVA

LAL

AVA

LME

TAL

AGL

USE

RAL

AF1

1

G30

T33

G38•

Q39•

L40

L41•

A42•

L46

H47

N48

E70

I74•

R80

I105•

M106•

Y125•

I128•

D132

F133•

E142

A155•

R165

K166

P167

VAL

ALA

GLY

ALA

LEU

ASP

VAL

SER

PHE

ASN

LYS

PHE

ILE

PRO

LEU

SER

GLU

PRO

ALA

PRO

VAL

PRO

PRO

ILE

PRO

ASN

E194

N209


Chain v:

GLY

GLY

GLY

ARG

MET

PRO

VAL

ALA

VAL

MET

ALA

GLU

SER

ALA

F11

G30

T33

G38•

Q39•

L40

L41•

A42•

L43•

L46

H47

N48

I60•

E70

L71•

I74•

V77•

R80

I105•

M106•

F118•

V121•

Y125•

D132

F133•

V137•

E142

W153•

Q154

A155•

R165

K166

P167

VAL

ALA

GLY

ALA

LEU

ASP

VAL

SER

PHE

ASN

LYS

PHE

ILE

PRO

LEU

SER

GLU

PRO

ALA

PRO

VAL

PRO

PRO

ILE

PRO

ASN

E194

N209


4 Data and refinement statistics i○

Property Value SourceSpace group P 1 DepositorCell constantsa, b, c, α, β, γ

150.64Å 150.98Å 336.72Å92.34◦ 92.62◦ 119.88◦ Depositor

Resolution (Å) 49.64 – 5.5049.63 – 5.50

DepositorEDS

% Data completeness(in resolution range)

96.9 (49.64-5.50)83.8 (49.63-5.50)

DepositorEDS

Rmerge 0.07 DepositorRsym (Not available) Depositor

< I/σ(I) > 1 0.56 (at 5.39Å) XtriageRefinement program REFMAC 5.8.0073 Depositor

R, Rfree0.254 , 0.2820.293 , 0.325

DepositorDCC

Rfree test set 1948 reflections (2.46%) wwPDB-VPWilson B-factor (Å2) 264.4 Xtriage

Anisotropy 0.062 XtriageBulk solvent ksol(e/Å3), Bsol(Å2) 0.28 , 123.9 EDS

L-test for twinning2 < |L| > = 0.43, < L2 > = 0.25 XtriageEstimated twinning fraction 0.059 for -k,-h,-l Xtriage

Fo,Fc correlation 0.88 EDSTotal number of atoms 124428 wwPDB-VP

Average B, all atoms (Å2) 126.0 wwPDB-VP

Xtriage’s analysis on translational NCS is as follows: The largest off-origin peak in the Pattersonfunction is 6.50% of the height of the origin peak. No significant pseudotranslation is detected.

1Intensities estimated from amplitudes.2Theoretical values of < |L| >, < L2 > for acentric reflections are 0.5, 0.333 respectively for untwinned datasets,

and 0.375, 0.2 for perfectly twinned datasets.

https://www.wwpdb.org/validation/2017/XrayValidationReportHelp#data_stats


5 Model quality i○

5.1 Standard geometry i○

Bond lengths and bond angles in the following residue types are not validated in this section:ZN

The Z score for a bond length (or angle) is the number of standard deviations the observed valueis removed from the expected value. A bond length (or angle) with |Z| > 5 is considered anoutlier worth inspection. RMSZ is the root-mean-square of all Z scores of the bond lengths (orangles).

Mol Chain Bond lengths Bond anglesRMSZ #|Z| >5 RMSZ #|Z| >5

1 A 0.30 0/3404 0.46 0/45881 I 0.30 0/3404 0.47 0/45881 Q 0.30 0/3404 0.47 0/45881 Y 0.30 0/3404 0.47 0/45881 g 0.30 0/3404 0.47 0/45881 o 0.30 0/3404 0.47 0/45882 B 0.30 0/3360 0.45 0/45192 J 0.30 0/3360 0.45 0/45192 R 0.31 0/3360 0.45 0/45192 Z 0.30 0/3360 0.44 0/45192 h 0.30 0/3360 0.45 0/45192 p 0.30 0/3360 0.45 0/45193 C 0.29 0/3250 0.45 0/43903 K 0.29 0/3250 0.45 0/43903 S 0.29 0/3250 0.45 0/43903 a 0.29 0/3250 0.45 0/43903 i 0.29 0/3250 0.45 0/43903 q 0.29 0/3250 0.45 0/43904 D 0.33 0/3303 0.50 1/4460 (0.0%)4 L 0.34 0/3303 0.49 0/44604 T 0.35 0/3303 0.51 1/4460 (0.0%)4 b 0.34 0/3303 0.51 2/4460 (0.0%)4 j 0.34 0/3302 0.52 1/4457 (0.0%)4 r 0.35 0/3302 0.51 1/4457 (0.0%)5 E 0.29 0/2417 0.44 0/32665 M 0.29 0/2417 0.44 0/32665 U 0.29 0/2417 0.45 0/32665 c 0.29 0/2417 0.44 0/32665 k 0.30 0/2417 0.45 0/32665 s 0.29 0/2417 0.45 0/32666 F 0.51 1/2310 (0.0%) 0.46 1/3133 (0.0%)6 N 0.51 1/2310 (0.0%) 0.47 1/3133 (0.0%)

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

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


Mol Chain Bond lengths Bond anglesRMSZ #|Z| >5 RMSZ #|Z| >5

6 V 0.48 1/2310 (0.0%) 0.47 1/3133 (0.0%)6 d 0.50 1/2310 (0.0%) 0.46 1/3133 (0.0%)6 l 0.31 0/2310 0.45 0/31336 t 0.30 0/2310 0.45 0/31337 G 0.31 0/1652 0.46 0/22397 O 0.30 0/1652 0.46 0/22397 W 0.30 0/1652 0.46 0/22397 e 0.31 0/1652 0.46 0/22397 m 0.31 0/1652 0.46 0/22397 u 0.31 0/1652 0.46 0/22398 H 0.30 0/1416 0.44 0/19248 P 0.30 0/1416 0.45 0/19248 X 0.30 0/1416 0.45 0/19248 f 0.29 0/1416 0.44 0/19248 n 0.30 0/1416 0.45 0/19248 v 0.30 0/1416 0.45 0/1924All All 0.32 4/126670 (0.0%) 0.46 10/171108 (0.0%)

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

Mol Chain #Chirality outliers #Planarity outliers5 E 0 15 M 0 15 U 0 15 c 0 15 k 0 15 s 0 1All All 0 6

All (4) bond length outliers are listed below:

Mol Chain Res Type Atoms Z Observed(Å) Ideal(Å)6 F 217 VAL C-N 20.09 1.80 1.346 N 217 VAL C-N 19.82 1.79 1.346 d 217 VAL C-N 19.29 1.78 1.346 V 217 VAL C-N 17.96 1.75 1.34

All (10) bond angle outliers are listed below:


Mol Chain Res Type Atoms Z Observed(o) Ideal(o)6 V 217 VAL O-C-N -7.51 110.69 122.704 b 264 LEU CB-CG-CD1 6.28 121.67 111.004 r 274 ARG NE-CZ-NH1 6.18 123.39 120.304 T 40 GLU CB-CA-C 6.08 122.56 110.404 D 364 ARG NE-CZ-NH1 6.00 123.30 120.304 b 274 ARG NE-CZ-NH1 5.85 123.22 120.306 d 217 VAL O-C-N -5.66 113.64 122.706 F 217 VAL O-C-N -5.57 113.79 122.704 j 83 GLU CG-CD-OE2 5.55 129.41 118.306 N 217 VAL O-C-N -5.40 114.06 122.70

There are no chirality outliers.

All (6) planarity outliers are listed below:

Mol Chain Res Type Group5 E 163 GLU Peptide5 M 163 GLU Peptide5 U 163 GLU Peptide5 c 163 GLU Peptide5 k 163 GLU Peptide5 s 163 GLU Peptide

5.2 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 the chain respectively. The H(added) column lists the number of hydrogenatoms added and optimized by MolProbity. The Clashes column lists the number of clashes withinthe asymmetric unit, whereas Symm-Clashes lists symmetry related clashes.

Mol Chain Non-H H(model) H(added) Clashes Symm-Clashes1 A 3348 0 3385 16 01 I 3348 0 3385 14 01 Q 3348 0 3385 14 01 Y 3348 0 3385 12 01 g 3348 0 3385 0 01 o 3348 0 3385 0 02 B 3304 0 3350 9 02 J 3304 0 3350 10 02 R 3304 0 3350 9 02 Z 3304 0 3350 9 02 h 3304 0 3350 0 02 p 3304 0 3350 0 0


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


Continued from previous page...Mol Chain Non-H H(model) H(added) Clashes Symm-Clashes3 C 3191 0 3208 19 03 K 3191 0 3208 12 03 S 3191 0 3208 15 03 a 3191 0 3208 0 03 i 3191 0 3208 0 03 q 3191 0 3208 0 04 D 3251 0 3253 15 04 L 3251 0 3253 9 04 T 3251 0 3253 12 04 b 3251 0 3253 0 04 j 3251 0 3252 0 04 r 3251 0 3252 0 05 E 2366 0 2340 8 05 M 2366 0 2340 11 05 U 2366 0 2340 15 05 c 2366 0 2340 0 05 k 2366 0 2340 0 05 s 2366 0 2340 0 06 F 2263 0 2235 14 06 N 2263 0 2235 11 06 V 2263 0 2235 14 06 d 2263 0 2235 0 06 l 2263 0 2236 0 06 t 2263 0 2236 0 07 G 1631 0 1654 7 07 O 1631 0 1654 4 07 W 1631 0 1654 5 07 e 1631 0 1654 0 07 m 1631 0 1654 0 07 u 1631 0 1654 0 08 H 1383 0 1366 7 08 P 1383 0 1366 5 08 X 1383 0 1366 3 08 f 1383 0 1366 0 08 n 1383 0 1366 0 08 v 1383 0 1366 0 09 E 1 0 0 0 09 M 1 0 0 0 09 U 1 0 0 0 09 c 1 0 0 0 09 k 1 0 0 0 09 s 1 0 0 0 0



Continued from previous page...Mol Chain Non-H H(model) H(added) Clashes Symm-ClashesAll All 124428 0 124746 232 0

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 2.

All (232) close contacts within the same asymmetric unit are listed below, sorted by their clashmagnitude.

Atom-1 Atom-2 Interatomicdistance (Å)

Clashoverlap (Å)

6:V:217:VAL:C 6:V:218:ALA:N 1.75 1.396:N:217:VAL:C 6:N:218:ALA:N 1.79 1.356:F:217:VAL:C 6:F:218:ALA:N 1.80 1.32

5:U:116:TYR:CE2 6:V:114:GLN:HG3 2.32 0.654:T:37:SER:O 4:T:40:GLU:OE1 2.17 0.613:C:153:LYS:O 8:H:59:ARG:NH1 2.33 0.613:K:88:CYS:O 3:K:90:GLY:N 2.35 0.593:C:88:CYS:O 3:C:90:GLY:N 2.36 0.58

4:D:254:ARG:HD3 6:F:174:ILE:HG13 1.85 0.587:W:24:GLY:HA2 7:W:55:LEU:HD21 1.86 0.587:O:24:GLY:HA2 7:O:55:LEU:HD21 1.86 0.583:S:88:CYS:O 3:S:90:GLY:N 2.36 0.58

4:D:140:ASN:HA 5:M:193:TYR:HD1 1.68 0.577:G:24:GLY:HA2 7:G:55:LEU:HD21 1.86 0.574:T:140:ASN:OD1 4:T:141:VAL:N 2.37 0.576:V:267:LEU:O 6:V:268:PRO:C 2.43 0.576:F:267:LEU:O 6:F:268:PRO:C 2.42 0.576:N:267:LEU:O 6:N:268:PRO:C 2.42 0.56

3:K:64:VAL:HG12 3:K:64:VAL:O 2.06 0.554:L:254:ARG:HD3 6:N:174:ILE:HG13 1.88 0.556:F:272:THR:HG22 7:G:110:CYS:SG 2.46 0.55

3:C:64:VAL:O 3:C:64:VAL:HG12 2.06 0.553:S:64:VAL:HG12 3:S:64:VAL:O 2.07 0.555:U:63:LEU:HB3 6:V:46:LEU:HD13 1.89 0.53

1:Y:496:LEU:HD11 2:Z:443:ALA:HB2 1.89 0.535:M:116:TYR:CE2 6:N:114:GLN:HG3 2.44 0.535:M:280:LEU:HD21 6:N:303:ASN:HD21 1.74 0.522:J:441:LYS:HE3 5:M:280:LEU:HD22 1.91 0.52

5:U:280:LEU:HD21 6:V:303:ASN:HD21 1.75 0.522:Z:283:ALA:O 2:Z:287:MET:N 2.43 0.522:B:272:ARG:O 2:B:276:CYS:N 2.44 0.512:J:272:ARG:O 2:J:276:CYS:N 2.44 0.51

4:D:385:LEU:HD22 6:F:234:ARG:HD2 1.93 0.51Continued on next page...


Continued from previous page...


Clashoverlap (Å)

2:R:283:ALA:O 2:R:287:MET:N 2.43 0.513:K:367:TYR:HA 3:K:372:MET:HG3 1.92 0.502:R:272:ARG:O 2:R:276:CYS:N 2.44 0.50

4:T:254:ARG:HD3 6:V:174:ILE:HG13 1.93 0.503:C:367:TYR:HA 3:C:372:MET:HG3 1.92 0.505:E:116:TYR:CE2 6:F:114:GLN:HG3 2.46 0.502:B:283:ALA:O 2:B:287:MET:N 2.42 0.502:J:283:ALA:O 2:J:287:MET:N 2.42 0.50

1:A:486:ALA:HB3 3:C:386:LEU:HD21 1.94 0.503:S:367:TYR:HA 3:S:372:MET:HG3 1.93 0.491:I:209:LEU:HG 1:I:217:ALA:HB1 1.94 0.491:I:486:ALA:HB3 3:K:386:LEU:HD21 1.94 0.491:Y:209:LEU:HG 1:Y:217:ALA:HB1 1.94 0.491:A:209:LEU:HG 1:A:217:ALA:HB1 1.95 0.491:Q:209:LEU:HG 1:Q:217:ALA:HB1 1.94 0.492:Z:272:ARG:O 2:Z:276:CYS:N 2.44 0.491:A:504:SER:HA 3:C:215:ALA:HB2 1.95 0.49

1:A:496:LEU:HD11 2:B:443:ALA:HB2 1.94 0.491:Q:486:ALA:HB3 3:S:386:LEU:HD21 1.95 0.484:L:275:GLY:N 4:L:329:GLU:OE2 2.45 0.483:K:153:LYS:O 8:P:59:ARG:NH1 2.44 0.481:Q:381:LEU:HG 1:Q:402:TYR:CE2 2.49 0.484:D:275:GLY:N 4:D:329:GLU:OE2 2.46 0.48

1:A:242:ILE:HG23 1:A:254:VAL:HG13 1.96 0.481:A:264:THR:HB 1:A:265:PRO:HD3 1.96 0.481:I:242:ILE:HG23 1:I:254:VAL:HG13 1.96 0.481:Q:264:THR:HB 1:Q:265:PRO:HD3 1.96 0.481:I:264:THR:HB 1:I:265:PRO:HD3 1.96 0.471:Q:242:ILE:HG23 1:Q:254:VAL:HG13 1.96 0.47

3:S:70:SER:O 3:S:71:VAL:HG22 2.14 0.478:X:103:GLN:N 8:X:104:PRO:HD2 2.29 0.47

1:Y:242:ILE:HG23 1:Y:254:VAL:HG13 1.97 0.471:A:381:LEU:HG 1:A:402:TYR:CE2 2.48 0.475:U:333:ILE:HG21 7:W:107:LYS:HA 1.95 0.471:Y:264:THR:HB 1:Y:265:PRO:HD3 1.96 0.473:C:70:SER:O 3:C:71:VAL:HG22 2.14 0.473:S:152:ALA:O 3:S:154:CYS:N 2.47 0.474:T:19:HIS:CE1 4:T:61:ILE:HD13 2.49 0.473:C:152:ALA:O 3:C:154:CYS:N 2.47 0.478:H:103:GLN:N 8:H:104:PRO:HD2 2.30 0.473:K:152:ALA:O 3:K:154:CYS:N 2.48 0.47





Clashoverlap (Å)

4:L:399:ALA:HB1 6:N:237:LEU:HD22 1.95 0.473:K:70:SER:O 3:K:71:VAL:HG22 2.14 0.47

4:L:385:LEU:HD22 6:N:234:ARG:HD2 1.97 0.475:E:163:GLU:HG3 5:E:164:PRO:HD3 1.97 0.476:N:297:LYS:HD3 8:P:207:LEU:HD23 1.98 0.461:Q:444:ILE:HG21 3:S:313:THR:HA 1.98 0.461:I:381:LEU:HG 1:I:402:TYR:CE2 2.49 0.468:P:103:GLN:N 8:P:104:PRO:HD2 2.30 0.466:V:217:VAL:CA 6:V:218:ALA:N 2.74 0.461:Y:381:LEU:HG 1:Y:402:TYR:CE2 2.49 0.461:A:468:ARG:NH2 3:C:367:TYR:O 2.46 0.465:M:163:GLU:HG3 5:M:164:PRO:HD3 1.98 0.463:K:9:VAL:HG21 3:K:42:LEU:HD22 1.98 0.461:Y:395:ALA:N 1:Y:396:PRO:CD 2.79 0.463:C:9:VAL:HG21 3:C:42:LEU:HD22 1.98 0.464:D:399:ALA:HB1 6:F:237:LEU:HD22 1.98 0.466:F:272:THR:CG2 7:G:110:CYS:SG 3.03 0.464:D:269:LEU:HA 6:F:79:ARG:HD3 1.98 0.455:E:163:GLU:HG3 5:E:164:PRO:CD 2.46 0.453:S:9:VAL:HG21 3:S:42:LEU:HD22 1.98 0.455:U:163:GLU:HG3 5:U:164:PRO:HD3 1.97 0.454:T:275:GLY:N 4:T:329:GLU:OE2 2.47 0.45

4:D:274:ARG:HD3 4:D:274:ARG:HA 1.82 0.455:U:163:GLU:HG3 5:U:164:PRO:CD 2.46 0.455:M:163:GLU:HG3 5:M:164:PRO:CD 2.47 0.451:Q:395:ALA:N 1:Q:396:PRO:CD 2.80 0.45

3:C:119:ARG:HD3 8:H:29:GLY:HA2 1.99 0.456:F:244:ALA:HB1 6:F:250:VAL:HG21 1.99 0.455:U:124:ALA:HB1 5:U:129:ARG:HB2 1.99 0.454:L:230:LEU:CD1 4:L:264:LEU:HD22 2.47 0.453:S:341:MET:HB3 3:S:347:ILE:HG22 1.99 0.454:T:269:LEU:HA 6:V:79:ARG:HD3 1.99 0.454:D:230:LEU:CD1 4:D:264:LEU:HD22 2.48 0.442:R:293:PRO:CG 2:R:315:VAL:HG21 2.47 0.444:T:230:LEU:CD1 4:T:264:LEU:HD22 2.47 0.441:I:94:LEU:HD22 1:I:98:GLU:HG3 1.99 0.446:N:244:ALA:HB1 6:N:250:VAL:HG21 2.00 0.446:V:244:ALA:HB1 6:V:250:VAL:HG21 2.00 0.442:Z:413:HIS:O 2:Z:415:LYS:N 2.51 0.44

3:C:118:LEU:HD23 8:H:30:GLY:O 2.18 0.443:C:341:MET:HB3 3:C:347:ILE:HG22 1.99 0.44





Clashoverlap (Å)

1:A:280:ALA:HB2 1:A:312:ASP:HB3 1.99 0.441:A:395:ALA:N 1:A:396:PRO:CD 2.80 0.44

1:A:94:LEU:HD22 1:A:98:GLU:HG3 2.00 0.441:I:280:ALA:HB2 1:I:312:ASP:HB3 1.99 0.442:J:293:PRO:CG 2:J:315:VAL:HG21 2.47 0.441:Y:280:ALA:HB2 1:Y:312:ASP:HB3 1.99 0.441:I:395:ALA:N 1:I:396:PRO:CD 2.81 0.44

2:Z:293:PRO:CG 2:Z:315:VAL:HG21 2.48 0.442:R:85:PHE:CZ 2:R:123:LYS:HG3 2.53 0.442:B:413:HIS:O 2:B:415:LYS:N 2.51 0.44

5:E:124:ALA:HB1 5:E:129:ARG:HB2 1.99 0.446:V:110:GLU:O 6:V:114:GLN:HG2 2.18 0.441:Y:108:PRO:O 1:Y:109:THR:OG1 2.31 0.44

1:Y:94:LEU:HD22 1:Y:98:GLU:HG3 2.00 0.442:Z:85:PHE:CZ 2:Z:123:LYS:HG3 2.52 0.441:A:486:ALA:CB 3:C:386:LEU:HD21 2.47 0.432:B:293:PRO:CG 2:B:315:VAL:HG21 2.48 0.433:K:341:MET:HB3 3:K:347:ILE:HG22 2.00 0.435:M:124:ALA:HB1 5:M:129:ARG:HB2 1.99 0.436:N:110:GLU:O 6:N:114:GLN:HG2 2.18 0.43

8:P:102:VAL:HG12 8:P:106:MET:HG2 2.00 0.432:J:85:PHE:CZ 2:J:123:LYS:HG3 2.53 0.434:T:365:GLU:O 4:T:366:ALA:HB3 2.18 0.436:F:110:GLU:O 6:F:114:GLN:HG2 2.18 0.43

7:O:102:VAL:HG22 7:O:141:LEU:HD21 2.00 0.431:Q:280:ALA:HB2 1:Q:312:ASP:HB3 1.99 0.431:Q:94:LEU:HD22 1:Q:98:GLU:HG3 1.99 0.437:W:102:VAL:HG22 7:W:141:LEU:HD21 2.00 0.432:B:85:PHE:CZ 2:B:123:LYS:HG3 2.53 0.433:S:153:LYS:O 8:X:59:ARG:NH1 2.50 0.431:Q:415:SER:N 1:Q:416:PRO:HD2 2.33 0.43

8:H:102:VAL:HG12 8:H:106:MET:HG2 2.00 0.433:S:138:LEU:HB2 3:S:166:MET:HG3 2.01 0.431:Q:486:ALA:CB 3:S:386:LEU:HD21 2.49 0.435:U:120:TYR:HA 6:V:111:GLN:OE1 2.19 0.435:U:333:ILE:CG2 7:W:107:LYS:HA 2.48 0.434:D:327:LEU:HD13 7:G:126:ARG:NH1 2.33 0.431:A:477:LEU:O 1:A:481:GLU:HG2 2.19 0.435:E:261:TYR:CZ 5:E:265:GLN:HG3 2.54 0.431:I:128:VAL:HG11 1:I:171:ARG:HD3 2.01 0.432:J:413:HIS:O 2:J:415:LYS:N 2.52 0.43





Clashoverlap (Å)

5:U:189:TYR:CE2 5:U:195:PRO:HB3 2.54 0.428:X:102:VAL:HG12 8:X:106:MET:HG2 2.00 0.427:G:102:VAL:HG22 7:G:141:LEU:HD21 2.00 0.424:L:365:GLU:O 4:L:366:ALA:HB3 2.19 0.421:Q:477:LEU:O 1:Q:481:GLU:HG2 2.18 0.422:R:413:HIS:O 2:R:415:LYS:N 2.52 0.422:Z:101:SER:O 2:Z:102:ALA:HB3 2.19 0.422:B:101:SER:O 2:B:102:ALA:HB3 2.19 0.422:J:101:SER:O 2:J:102:ALA:HB3 2.19 0.42

3:S:94:ARG:NH1 3:S:137:GLN:OE1 2.52 0.423:C:94:ARG:NH1 3:C:137:GLN:OE1 2.52 0.421:I:477:LEU:O 1:I:481:GLU:HG2 2.19 0.42

3:K:94:ARG:NH1 3:K:137:GLN:OE1 2.53 0.421:Q:128:VAL:HG11 1:Q:171:ARG:HD3 2.01 0.421:Y:477:LEU:O 1:Y:481:GLU:HG2 2.19 0.424:D:365:GLU:O 4:D:366:ALA:HB3 2.19 0.42

6:V:155:ASN:HB3 6:V:164:PRO:HB2 2.01 0.425:M:261:TYR:CZ 5:M:265:GLN:HG3 2.55 0.421:Y:128:VAL:HG11 1:Y:171:ARG:HD3 2.01 0.421:A:128:VAL:HG11 1:A:171:ARG:HD3 2.02 0.424:D:274:ARG:NH1 4:D:327:LEU:HD11 2.35 0.426:N:155:ASN:HB3 6:N:164:PRO:HB2 2.00 0.422:Z:192:THR:HA 2:Z:228:ILE:HG13 2.02 0.426:F:155:ASN:HB3 6:F:164:PRO:HB2 2.01 0.425:M:189:TYR:CE2 5:M:195:PRO:HB3 2.55 0.421:Y:415:SER:N 1:Y:416:PRO:HD2 2.35 0.42

5:E:189:TYR:CE2 5:E:195:PRO:HB3 2.55 0.414:T:149:LEU:HD21 4:T:187:TYR:HA 2.02 0.411:A:415:SER:N 1:A:416:PRO:HD2 2.34 0.417:G:94:ASN:O 7:G:98:HIS:ND1 2.53 0.411:I:415:SER:N 1:I:416:PRO:HD2 2.34 0.41

3:C:138:LEU:HB2 3:C:166:MET:HG3 2.01 0.412:R:101:SER:O 2:R:102:ALA:HB3 2.19 0.414:T:58:SER:OG 4:T:60:VAL:HG22 2.20 0.413:C:377:ASP:OD1 8:H:203:TYR:OH 2.37 0.414:D:149:LEU:HD21 4:D:187:TYR:HA 2.02 0.412:J:192:THR:HA 2:J:228:ILE:HG13 2.02 0.415:U:176:ILE:HG23 6:V:194:GLU:HG2 2.02 0.413:K:138:LEU:HB2 3:K:166:MET:HG3 2.01 0.412:B:192:THR:HA 2:B:228:ILE:HG13 2.03 0.413:C:292:MET:HA 3:C:295:VAL:HG12 2.02 0.41





Clashoverlap (Å)

8:H:80:ARG:N 8:H:80:ARG:HD2 2.36 0.411:I:482:PHE:CD1 2:J:435:ASN:HB2 2.55 0.412:R:141:ASP:OD2 2:R:144:ASN:ND2 2.53 0.414:L:308:ASN:HB3 4:L:328:LEU:HD22 2.03 0.415:E:129:ARG:HG3 6:F:57:ARG:NH2 2.35 0.412:R:192:THR:HA 2:R:228:ILE:HG13 2.03 0.414:T:308:ASN:HB3 4:T:328:LEU:HD22 2.02 0.414:D:308:ASN:HB3 4:D:328:LEU:HD22 2.03 0.414:L:149:LEU:HD21 4:L:187:TYR:HA 2.02 0.415:M:175:THR:HG23 5:M:181:VAL:HA 2.02 0.415:U:261:TYR:CZ 5:U:265:GLN:HG3 2.55 0.412:Z:141:ASP:OD2 2:Z:144:ASN:ND2 2.54 0.414:D:140:ASN:HA 5:M:193:TYR:CD1 2.52 0.413:K:292:MET:HA 3:K:295:VAL:HG12 2.02 0.414:L:1:MET:N 4:L:40:GLU:OE1 2.54 0.41

7:O:111:ILE:HG22 7:O:112:PRO:O 2.21 0.415:U:120:TYR:N 6:V:111:GLN:HE22 2.19 0.41

1:A:258:VAL:HG11 1:A:289:ALA:HB2 2.03 0.403:C:46:LEU:O 3:C:48:ALA:N 2.54 0.40

4:T:374:ILE:HD13 5:U:324:LYS:HD2 2.03 0.407:W:94:ASN:O 7:W:98:HIS:ND1 2.54 0.40

2:B:141:ASP:OD2 2:B:144:ASN:ND2 2.54 0.404:D:1:MET:N 4:D:40:GLU:OE1 2.55 0.40

2:R:303:LYS:HA 2:R:308:ILE:HD11 2.04 0.402:J:141:ASP:OD2 2:J:144:ASN:ND2 2.54 0.403:S:292:MET:HA 3:S:295:VAL:HG12 2.02 0.405:E:280:LEU:HD21 6:F:303:ASN:HD21 1.87 0.407:G:111:ILE:HG22 7:G:112:PRO:O 2.21 0.401:I:148:ALA:HB3 1:I:149:PRO:HD3 2.03 0.401:I:258:VAL:HG11 1:I:289:ALA:HB2 2.03 0.407:O:94:ASN:O 7:O:98:HIS:ND1 2.54 0.40

8:P:154:GLN:HB3 8:P:163:LEU:HB2 2.04 0.401:Q:148:ALA:HB3 1:Q:149:PRO:HD3 2.03 0.403:S:249:VAL:HA 3:S:253:ILE:HB 2.04 0.40

5:U:175:THR:HG23 5:U:181:VAL:HA 2.03 0.40

There are no symmetry-related clashes.


5.3 Torsion angles i○

5.3.1 Protein backbone i○

In the following table, the Percentiles column shows the percent Ramachandran outliers of thechain as a percentile score with respect to all X-ray entries followed by that with respect to entriesof similar resolution.

The Analysed column shows the number of residues for which the backbone conformation wasanalysed, and the total number of residues.

Mol Chain Analysed Favoured Allowed Outliers Percentiles

1 A 415/480 (86%) 374 (90%) 37 (9%) 4 (1%) 17 59

1 I 415/480 (86%) 373 (90%) 38 (9%) 4 (1%) 17 59

1 Q 415/480 (86%) 374 (90%) 37 (9%) 4 (1%) 17 59

1 Y 415/480 (86%) 373 (90%) 38 (9%) 4 (1%) 17 59

1 g 415/480 (86%) 374 (90%) 37 (9%) 4 (1%) 17 59

1 o 415/480 (86%) 373 (90%) 38 (9%) 4 (1%) 17 59

2 B 397/447 (89%) 351 (88%) 34 (9%) 12 (3%) 5 35

2 J 397/447 (89%) 351 (88%) 34 (9%) 12 (3%) 5 35

2 R 397/447 (89%) 353 (89%) 32 (8%) 12 (3%) 5 35

2 Z 397/447 (89%) 351 (88%) 34 (9%) 12 (3%) 5 35

2 h 397/447 (89%) 351 (88%) 36 (9%) 10 (2%) 6 39

2 p 397/447 (89%) 351 (88%) 35 (9%) 11 (3%) 5 37

3 C 399/427 (93%) 342 (86%) 42 (10%) 15 (4%) 3 30

3 K 399/427 (93%) 342 (86%) 43 (11%) 14 (4%) 4 32

3 S 399/427 (93%) 342 (86%) 43 (11%) 14 (4%) 4 32

3 a 399/427 (93%) 341 (86%) 43 (11%) 15 (4%) 3 30

3 i 399/427 (93%) 342 (86%) 42 (10%) 15 (4%) 3 30

3 q 399/427 (93%) 342 (86%) 42 (10%) 15 (4%) 3 30

4 D 404/410 (98%) 372 (92%) 28 (7%) 4 (1%) 17 59

4 L 404/410 (98%) 373 (92%) 27 (7%) 4 (1%) 17 59

4 T 404/410 (98%) 372 (92%) 28 (7%) 4 (1%) 17 59

4 b 404/410 (98%) 374 (93%) 26 (6%) 4 (1%) 17 59

4 j 402/410 (98%) 372 (92%) 26 (6%) 4 (1%) 17 59

4 r 402/410 (98%) 372 (92%) 26 (6%) 4 (1%) 17 59

5 E 294/325 (90%) 262 (89%) 26 (9%) 6 (2%) 8 44Continued on next page...

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

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


Continued from previous page...Mol Chain Analysed Favoured Allowed Outliers Percentiles

5 M 294/325 (90%) 262 (89%) 26 (9%) 6 (2%) 8 44

5 U 294/325 (90%) 262 (89%) 28 (10%) 4 (1%) 12 52

5 c 294/325 (90%) 262 (89%) 26 (9%) 6 (2%) 8 44

5 k 294/325 (90%) 261 (89%) 27 (9%) 6 (2%) 8 44

5 s 294/325 (90%) 261 (89%) 27 (9%) 6 (2%) 8 44

6 F 286/331 (86%) 257 (90%) 25 (9%) 4 (1%) 12 52

6 N 286/331 (86%) 257 (90%) 25 (9%) 4 (1%) 12 52

6 V 286/331 (86%) 258 (90%) 24 (8%) 4 (1%) 12 52

6 d 286/331 (86%) 257 (90%) 25 (9%) 4 (1%) 12 52

6 l 286/331 (86%) 257 (90%) 25 (9%) 4 (1%) 12 52

6 t 286/331 (86%) 257 (90%) 25 (9%) 4 (1%) 12 52

7 G 206/222 (93%) 193 (94%) 12 (6%) 1 (0%) 31 74

7 O 206/222 (93%) 194 (94%) 11 (5%) 1 (0%) 31 74

7 W 206/222 (93%) 194 (94%) 11 (5%) 1 (0%) 31 74

7 e 206/222 (93%) 193 (94%) 12 (6%) 1 (0%) 31 74

7 m 206/222 (93%) 193 (94%) 12 (6%) 1 (0%) 31 74

7 u 206/222 (93%) 193 (94%) 12 (6%) 1 (0%) 31 74

8 H 169/213 (79%) 156 (92%) 11 (6%) 2 (1%) 14 56

8 P 169/213 (79%) 156 (92%) 11 (6%) 2 (1%) 14 56

8 X 169/213 (79%) 156 (92%) 11 (6%) 2 (1%) 14 56

8 f 169/213 (79%) 156 (92%) 11 (6%) 2 (1%) 14 56

8 n 169/213 (79%) 156 (92%) 11 (6%) 2 (1%) 14 56

8 v 169/213 (79%) 156 (92%) 11 (6%) 2 (1%) 14 56

All All 15416/17130 (90%) 13844 (90%) 1291 (8%) 281 (2%) 9 47

All (281) Ramachandran outliers are listed below:

Mol Chain Res Type2 B 229 PRO2 B 414 GLN3 C 51 VAL3 C 89 ASN3 C 364 PRO3 C 401 PRO



Continued from previous page...Mol Chain Res Type5 E 164 PRO6 F 267 LEU6 F 268 PRO2 J 414 GLN3 K 51 VAL3 K 89 ASN3 K 364 PRO3 K 401 PRO5 M 164 PRO6 N 267 LEU6 N 268 PRO2 R 414 GLN3 S 51 VAL3 S 89 ASN3 S 364 PRO3 S 401 PRO5 U 164 PRO6 V 267 LEU6 V 268 PRO2 Z 414 GLN3 a 51 VAL3 a 89 ASN3 a 364 PRO3 a 401 PRO5 c 164 PRO6 d 267 LEU6 d 268 PRO2 h 229 PRO2 h 414 GLN3 i 51 VAL3 i 89 ASN3 i 364 PRO3 i 401 PRO5 k 164 PRO6 l 267 LEU6 l 268 PRO2 p 229 PRO2 p 414 GLN3 q 51 VAL3 q 89 ASN3 q 364 PRO3 q 401 PRO



Continued from previous page...Mol Chain Res Type5 s 164 PRO6 t 267 LEU6 t 268 PRO2 B 61 GLU2 B 289 SER2 B 413 HIS3 C 47 GLY3 C 86 SER3 C 91 GLU3 C 136 ASN4 D 362 GLU6 F 214 ASN8 H 48 ASN2 J 61 GLU2 J 229 PRO2 J 289 SER2 J 413 HIS3 K 47 GLY3 K 86 SER3 K 91 GLU3 K 136 ASN4 L 362 GLU6 N 214 ASN8 P 48 ASN2 R 61 GLU2 R 229 PRO2 R 289 SER2 R 413 HIS3 S 47 GLY3 S 86 SER3 S 91 GLU3 S 136 ASN4 T 362 GLU5 U 198 GLU6 V 214 ASN8 X 48 ASN2 Z 61 GLU2 Z 229 PRO2 Z 289 SER2 Z 413 HIS3 a 47 GLY3 a 86 SER



Continued from previous page...Mol Chain Res Type3 a 91 GLU3 a 136 ASN4 b 362 GLU6 d 214 ASN8 f 48 ASN2 h 61 GLU2 h 289 SER2 h 413 HIS3 i 47 GLY3 i 86 SER3 i 91 GLU3 i 136 ASN4 j 362 GLU6 l 214 ASN8 n 48 ASN2 p 61 GLU2 p 289 SER2 p 413 HIS3 q 47 GLY3 q 86 SER3 q 91 GLU3 q 136 ASN4 r 362 GLU6 t 214 ASN8 v 48 ASN2 B 43 LYS2 B 293 PRO2 B 296 SER3 C 33 GLU3 C 114 ARG3 C 172 GLU4 D 294 ALA4 D 366 ALA5 E 198 GLU5 E 201 SER8 H 30 GLY2 J 43 LYS2 J 293 PRO2 J 296 SER3 K 33 GLU3 K 114 ARG3 K 172 GLU



Continued from previous page...Mol Chain Res Type4 L 294 ALA4 L 366 ALA5 M 198 GLU5 M 201 SER6 N 36 THR8 P 30 GLY2 R 43 LYS2 R 293 PRO2 R 296 SER3 S 33 GLU3 S 114 ARG3 S 172 GLU4 T 294 ALA4 T 366 ALA8 X 30 GLY2 Z 43 LYS2 Z 293 PRO2 Z 296 SER3 a 33 GLU3 a 114 ARG3 a 172 GLU4 b 294 ALA4 b 366 ALA5 c 198 GLU5 c 201 SER8 f 30 GLY2 h 43 LYS2 h 293 PRO2 h 296 SER3 i 33 GLU3 i 114 ARG3 i 172 GLU4 j 294 ALA4 j 366 ALA5 k 198 GLU6 l 36 THR8 n 30 GLY2 p 43 LYS2 p 293 PRO2 p 296 SER3 q 33 GLU3 q 114 ARG



Continued from previous page...Mol Chain Res Type3 q 172 GLU4 r 294 ALA4 r 366 ALA5 s 198 GLU5 s 201 SER8 v 30 GLY2 B 396 ASN6 F 36 THR2 J 396 ASN2 R 396 ASN6 V 36 THR2 Z 396 ASN6 d 36 THR2 h 396 ASN5 k 201 SER2 p 396 ASN6 t 36 THR1 A 275 ASP1 A 276 SER1 A 314 CYS3 C 71 VAL3 C 117 PRO3 C 329 SER5 E 200 PRO1 I 275 ASP1 I 276 SER1 I 314 CYS3 K 71 VAL3 K 117 PRO3 K 329 SER5 M 200 PRO1 Q 275 ASP1 Q 276 SER1 Q 314 CYS2 R 44 GLU3 S 71 VAL3 S 117 PRO3 S 329 SER5 U 281 GLY1 Y 275 ASP1 Y 276 SER1 Y 314 CYS



Continued from previous page...Mol Chain Res Type3 a 71 VAL3 a 117 PRO3 a 329 SER4 b 159 ASP5 c 200 PRO5 c 281 GLY1 g 275 ASP1 g 276 SER1 g 314 CYS3 i 71 VAL3 i 117 PRO3 i 175 ALA3 i 329 SER4 j 159 ASP1 o 275 ASP1 o 276 SER1 o 314 CYS3 q 71 VAL3 q 117 PRO3 q 329 SER4 r 159 ASP5 s 200 PRO2 B 44 GLU2 B 231 PRO3 C 175 ALA4 D 159 ASP5 E 281 GLY7 G 72 TYR2 J 44 GLU2 J 231 PRO4 L 159 ASP5 M 281 GLY7 O 72 TYR2 R 231 PRO4 T 159 ASP7 W 72 TYR2 Z 44 GLU2 Z 231 PRO3 a 175 ALA7 e 72 TYR2 h 231 PRO5 k 200 PRO



Continued from previous page...Mol Chain Res Type7 m 72 TYR2 p 44 GLU2 p 231 PRO3 q 175 ALA7 u 72 TYR5 E 43 LYS5 M 43 LYS5 U 43 LYS5 c 43 LYS5 k 43 LYS5 k 281 GLY5 s 43 LYS5 s 281 GLY2 Z 417 GLY1 A 264 THR2 B 417 GLY2 J 417 GLY1 Q 264 THR2 R 417 GLY1 g 264 THR1 o 264 THR1 I 264 THR1 Y 264 THR

5.3.2 Protein sidechains i○

In the following table, the Percentiles column shows the percent sidechain outliers of the chain as apercentile score with respect to all X-ray entries followed by that with respect to entries of similarresolution.

The Analysed column shows the number of residues for which the sidechain conformation wasanalysed, and the total number of residues.

Mol Chain Analysed Rotameric Outliers Percentiles

1 A 365/415 (88%) 354 (97%) 11 (3%) 44 69

1 I 365/415 (88%) 354 (97%) 11 (3%) 44 69

1 Q 365/415 (88%) 355 (97%) 10 (3%) 48 71

1 Y 365/415 (88%) 355 (97%) 10 (3%) 48 71

1 g 365/415 (88%) 354 (97%) 11 (3%) 44 69

1 o 365/415 (88%) 355 (97%) 10 (3%) 48 71Continued on next page...

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


Continued from previous page...Mol Chain Analysed Rotameric Outliers Percentiles

2 B 367/406 (90%) 360 (98%) 7 (2%) 60 80

2 J 367/406 (90%) 360 (98%) 7 (2%) 60 80

2 R 367/406 (90%) 360 (98%) 7 (2%) 60 80

2 Z 367/406 (90%) 360 (98%) 7 (2%) 60 80

2 h 367/406 (90%) 360 (98%) 7 (2%) 60 80

2 p 367/406 (90%) 360 (98%) 7 (2%) 60 80

3 C 358/378 (95%) 351 (98%) 7 (2%) 58 79

3 K 358/378 (95%) 352 (98%) 6 (2%) 63 83

3 S 358/378 (95%) 352 (98%) 6 (2%) 63 83

3 a 358/378 (95%) 351 (98%) 7 (2%) 58 79

3 i 358/378 (95%) 351 (98%) 7 (2%) 58 79

3 q 358/378 (95%) 352 (98%) 6 (2%) 63 83

4 D 347/348 (100%) 328 (94%) 19 (6%) 24 55

4 L 347/348 (100%) 329 (95%) 18 (5%) 25 56

4 T 347/348 (100%) 329 (95%) 18 (5%) 25 56

4 b 347/348 (100%) 330 (95%) 17 (5%) 27 58

4 j 347/348 (100%) 327 (94%) 20 (6%) 22 53

4 r 347/348 (100%) 330 (95%) 17 (5%) 27 58

5 E 255/276 (92%) 249 (98%) 6 (2%) 52 75

5 M 255/276 (92%) 249 (98%) 6 (2%) 52 75

5 U 255/276 (92%) 248 (97%) 7 (3%) 48 71

5 c 255/276 (92%) 249 (98%) 6 (2%) 52 75

5 k 255/276 (92%) 249 (98%) 6 (2%) 52 75

5 s 255/276 (92%) 249 (98%) 6 (2%) 52 75

6 F 250/277 (90%) 247 (99%) 3 (1%) 74 87

6 N 250/277 (90%) 246 (98%) 4 (2%) 65 83

6 V 250/277 (90%) 247 (99%) 3 (1%) 74 87

6 d 250/277 (90%) 247 (99%) 3 (1%) 74 87

6 l 250/277 (90%) 247 (99%) 3 (1%) 74 87

6 t 250/277 (90%) 247 (99%) 3 (1%) 74 87

7 G 174/184 (95%) 168 (97%) 6 (3%) 40 66Continued on next page...


Continued from previous page...Mol Chain Analysed Rotameric Outliers Percentiles

7 O 174/184 (95%) 168 (97%) 6 (3%) 40 66

7 W 174/184 (95%) 168 (97%) 6 (3%) 40 66

7 e 174/184 (95%) 168 (97%) 6 (3%) 40 66

7 m 174/184 (95%) 168 (97%) 6 (3%) 40 66

7 u 174/184 (95%) 168 (97%) 6 (3%) 40 66

8 H 144/174 (83%) 137 (95%) 7 (5%) 27 58

8 P 144/174 (83%) 137 (95%) 7 (5%) 27 58

8 X 144/174 (83%) 137 (95%) 7 (5%) 27 58

8 f 144/174 (83%) 137 (95%) 7 (5%) 27 58

8 n 144/174 (83%) 137 (95%) 7 (5%) 27 58

8 v 144/174 (83%) 137 (95%) 7 (5%) 27 58

All All 13560/14748 (92%) 13173 (97%) 387 (3%) 45 70

All (387) residues with a non-rotameric sidechain are listed below:

Mol Chain Res Type1 A 94 LEU1 A 106 HIS1 A 182 ASP1 A 208 TYR1 A 226 ASP1 A 287 CYS1 A 294 LEU1 A 315 ASP1 A 342 LEU1 A 408 ARG1 A 498 ASN2 B 84 ASN2 B 162 ARG2 B 193 GLN2 B 208 GLN2 B 239 GLU2 B 247 ARG2 B 342 PHE3 C 52 GLN3 C 124 LEU3 C 167 MET3 C 221 LEU



Continued from previous page...Mol Chain Res Type3 C 362 ASP3 C 365 GLU3 C 370 PRO4 D 1 MET4 D 22 LEU4 D 40 GLU4 D 55 GLU4 D 72 HIS4 D 83 GLU4 D 91 LYS4 D 100 GLU4 D 121 ARG4 D 149 LEU4 D 179 THR4 D 202 ILE4 D 228 HIS4 D 245 MET4 D 276 ASN4 D 286 MET4 D 351 PHE4 D 362 GLU4 D 394 GLU5 E 77 VAL5 E 140 HIS5 E 163 GLU5 E 165 PHE5 E 173 THR5 E 267 PHE6 F 112 PHE6 F 120 GLU6 F 285 ASP7 G 98 HIS7 G 110 CYS7 G 161 ASP7 G 167 LEU7 G 173 THR7 G 202 GLN8 H 33 THR8 H 46 LEU8 H 70 GLU8 H 80 ARG8 H 132 ASP



Continued from previous page...Mol Chain Res Type8 H 142 GLU8 H 165 ARG1 I 94 LEU1 I 106 HIS1 I 182 ASP1 I 208 TYR1 I 226 ASP1 I 287 CYS1 I 294 LEU1 I 315 ASP1 I 342 LEU1 I 408 ARG1 I 498 ASN2 J 84 ASN2 J 162 ARG2 J 193 GLN2 J 208 GLN2 J 239 GLU2 J 247 ARG2 J 342 PHE3 K 52 GLN3 K 124 LEU3 K 167 MET3 K 221 LEU3 K 362 ASP3 K 365 GLU4 L 22 LEU4 L 40 GLU4 L 72 HIS4 L 83 GLU4 L 91 LYS4 L 121 ARG4 L 149 LEU4 L 175 GLN4 L 179 THR4 L 202 ILE4 L 228 HIS4 L 245 MET4 L 274 ARG4 L 276 ASN4 L 286 MET4 L 351 PHE



Continued from previous page...Mol Chain Res Type4 L 362 GLU4 L 394 GLU5 M 77 VAL5 M 140 HIS5 M 163 GLU5 M 165 PHE5 M 173 THR5 M 267 PHE6 N 112 PHE6 N 120 GLU6 N 203 VAL6 N 285 ASP7 O 98 HIS7 O 110 CYS7 O 161 ASP7 O 167 LEU7 O 173 THR7 O 202 GLN8 P 33 THR8 P 46 LEU8 P 70 GLU8 P 80 ARG8 P 132 ASP8 P 142 GLU8 P 165 ARG1 Q 94 LEU1 Q 182 ASP1 Q 208 TYR1 Q 226 ASP1 Q 287 CYS1 Q 294 LEU1 Q 315 ASP1 Q 342 LEU1 Q 408 ARG1 Q 498 ASN2 R 84 ASN2 R 162 ARG2 R 193 GLN2 R 208 GLN2 R 239 GLU2 R 247 ARG2 R 342 PHE



Continued from previous page...Mol Chain Res Type3 S 52 GLN3 S 124 LEU3 S 167 MET3 S 221 LEU3 S 362 ASP3 S 365 GLU4 T 1 MET4 T 22 LEU4 T 40 GLU4 T 72 HIS4 T 83 GLU4 T 91 LYS4 T 121 ARG4 T 149 LEU4 T 179 THR4 T 202 ILE4 T 228 HIS4 T 245 MET4 T 274 ARG4 T 276 ASN4 T 286 MET4 T 351 PHE4 T 362 GLU4 T 394 GLU5 U 77 VAL5 U 140 HIS5 U 163 GLU5 U 165 PHE5 U 173 THR5 U 197 ASP5 U 267 PHE6 V 112 PHE6 V 120 GLU6 V 285 ASP7 W 98 HIS7 W 110 CYS7 W 161 ASP7 W 167 LEU7 W 173 THR7 W 202 GLN8 X 33 THR8 X 46 LEU



Continued from previous page...Mol Chain Res Type8 X 70 GLU8 X 80 ARG8 X 132 ASP8 X 142 GLU8 X 165 ARG1 Y 94 LEU1 Y 182 ASP1 Y 208 TYR1 Y 226 ASP1 Y 287 CYS1 Y 294 LEU1 Y 315 ASP1 Y 342 LEU1 Y 408 ARG1 Y 498 ASN2 Z 84 ASN2 Z 162 ARG2 Z 193 GLN2 Z 208 GLN2 Z 239 GLU2 Z 247 ARG2 Z 342 PHE3 a 52 GLN3 a 124 LEU3 a 167 MET3 a 212 PRO3 a 221 LEU3 a 362 ASP3 a 365 GLU4 b 22 LEU4 b 55 GLU4 b 72 HIS4 b 83 GLU4 b 91 LYS4 b 121 ARG4 b 149 LEU4 b 202 ILE4 b 228 HIS4 b 245 MET4 b 264 LEU4 b 274 ARG4 b 276 ASN



Continued from previous page...Mol Chain Res Type4 b 286 MET4 b 351 PHE4 b 362 GLU4 b 394 GLU5 c 77 VAL5 c 140 HIS5 c 163 GLU5 c 165 PHE5 c 173 THR5 c 267 PHE6 d 112 PHE6 d 120 GLU6 d 285 ASP7 e 98 HIS7 e 110 CYS7 e 161 ASP7 e 167 LEU7 e 173 THR7 e 202 GLN8 f 33 THR8 f 46 LEU8 f 70 GLU8 f 80 ARG8 f 132 ASP8 f 142 GLU8 f 165 ARG1 g 94 LEU1 g 106 HIS1 g 182 ASP1 g 208 TYR1 g 226 ASP1 g 287 CYS1 g 294 LEU1 g 315 ASP1 g 342 LEU1 g 408 ARG1 g 498 ASN2 h 84 ASN2 h 162 ARG2 h 193 GLN2 h 208 GLN2 h 239 GLU



Continued from previous page...Mol Chain Res Type2 h 247 ARG2 h 342 PHE3 i 52 GLN3 i 124 LEU3 i 167 MET3 i 221 LEU3 i 362 ASP3 i 365 GLU3 i 370 PRO4 j 1 MET4 j 22 LEU4 j 40 GLU4 j 72 HIS4 j 83 GLU4 j 91 LYS4 j 100 GLU4 j 121 ARG4 j 149 LEU4 j 202 ILE4 j 227 LYS4 j 228 HIS4 j 245 MET4 j 272 ILE4 j 274 ARG4 j 276 ASN4 j 286 MET4 j 351 PHE4 j 362 GLU4 j 394 GLU5 k 77 VAL5 k 140 HIS5 k 163 GLU5 k 165 PHE5 k 173 THR5 k 267 PHE6 l 112 PHE6 l 120 GLU6 l 285 ASP7 m 98 HIS7 m 110 CYS7 m 161 ASP7 m 167 LEU



Continued from previous page...Mol Chain Res Type7 m 173 THR7 m 202 GLN8 n 33 THR8 n 46 LEU8 n 70 GLU8 n 80 ARG8 n 132 ASP8 n 142 GLU8 n 165 ARG1 o 94 LEU1 o 182 ASP1 o 208 TYR1 o 226 ASP1 o 287 CYS1 o 294 LEU1 o 315 ASP1 o 342 LEU1 o 408 ARG1 o 498 ASN2 p 84 ASN2 p 162 ARG2 p 193 GLN2 p 208 GLN2 p 239 GLU2 p 247 ARG2 p 342 PHE3 q 52 GLN3 q 124 LEU3 q 167 MET3 q 221 LEU3 q 362 ASP3 q 365 GLU4 r 22 LEU4 r 40 GLU4 r 72 HIS4 r 83 GLU4 r 91 LYS4 r 105 SER4 r 121 ARG4 r 149 LEU4 r 202 ILE4 r 228 HIS



Continued from previous page...Mol Chain Res Type4 r 245 MET4 r 274 ARG4 r 276 ASN4 r 286 MET4 r 351 PHE4 r 362 GLU4 r 394 GLU5 s 77 VAL5 s 140 HIS5 s 163 GLU5 s 165 PHE5 s 173 THR5 s 267 PHE6 t 112 PHE6 t 120 GLU6 t 285 ASP7 u 98 HIS7 u 110 CYS7 u 161 ASP7 u 167 LEU7 u 173 THR7 u 202 GLN8 v 33 THR8 v 46 LEU8 v 70 GLU8 v 80 ARG8 v 132 ASP8 v 142 GLU8 v 165 ARG

Some sidechains can be flipped to improve hydrogen bonding and reduce clashes. All (37) suchsidechains are listed below:

Mol Chain Res Type1 A 324 ASN2 B 35 GLN2 B 84 ASN6 F 284 ASN1 I 324 ASN1 I 467 GLN1 I 483 GLN2 J 35 GLN2 J 84 ASN



Continued from previous page...Mol Chain Res Type6 N 284 ASN7 O 196 ASN1 Q 106 HIS1 Q 324 ASN2 R 35 GLN2 R 84 ASN6 V 284 ASN1 Y 324 ASN2 Z 35 GLN2 Z 84 ASN4 b 125 GLN5 c 321 GLN6 d 284 ASN1 g 106 HIS1 g 324 ASN2 h 35 GLN2 h 84 ASN4 j 240 GLN4 j 375 GLN5 k 321 GLN1 o 324 ASN2 p 35 GLN2 p 84 ASN4 r 19 HIS4 r 240 GLN4 r 277 GLN4 r 375 GLN5 s 321 GLN

5.3.3 RNA i○

There are no RNA molecules in this entry.

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

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

5.5 Carbohydrates i○

There are no carbohydrates in this entry.

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

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



5.6 Ligand geometry i○

Of 6 ligands modelled in this entry, 6 are monoatomic - leaving 0 for Mogul analysis.

There are no bond length outliers.

There are no bond angle outliers.

There are no chirality outliers.

There are no torsion outliers.

There are no ring outliers.

No monomer is involved in short contacts.

5.7 Other polymers i○

There are no such residues in this entry.

5.8 Polymer linkage issues i○

The following chains have linkage breaks:

Mol Chain Number of breaks2 p 12 J 16 d 12 h 12 B 14 j 16 V 12 Z 16 N 14 r 12 R 16 F 1

All chain breaks are listed below:

Model Chain Residue-1 Atom-1 Residue-2 Atom-2 Distance (Å)1 r 290:LYS C 291:ALA N 3.621 J 193:GLN C 194:LEU N 2.881 B 193:GLN C 194:LEU N 2.871 R 193:GLN C 194:LEU N 2.861 p 193:GLN C 194:LEU N 2.85




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


Continued from previous page...Model Chain Residue-1 Atom-1 Residue-2 Atom-2 Distance (Å)

1 Z 193:GLN C 194:LEU N 2.831 h 193:GLN C 194:LEU N 2.811 j 290:LYS C 291:ALA N 2.531 F 217:VAL C 218:ALA N 1.801 N 217:VAL C 218:ALA N 1.791 d 217:VAL C 218:ALA N 1.781 V 217:VAL C 218:ALA N 1.75


6 Fit of model and data i○

6.1 Protein, DNA and RNA chains i○

In the following table, the column labelled ‘#RSRZ> 2’ contains the number (and percentage)of RSRZ outliers, followed by percent RSRZ outliers for the chain as percentile scores relative toall X-ray entries and entries of similar resolution. The OWAB column contains the minimum,median, 95th percentile and maximum values of the occupancy-weighted average B-factor perresidue. The column labelled ‘Q< 0.9’ lists the number of (and percentage) of residues with anaverage occupancy less than 0.9.

Mol Chain Analysed <RSRZ> #RSRZ>2 OWAB(Å2) Q<0.9

1 A 419/480 (87%) 0.41 21 (5%) 29 26 60, 128, 170, 185 0

1 I 419/480 (87%) 0.48 33 (7%) 12 12 67, 120, 169, 191 0

1 Q 419/480 (87%) 0.48 31 (7%) 14 14 81, 121, 167, 197 0

1 Y 419/480 (87%) 0.31 18 (4%) 35 30 68, 108, 148, 176 0

1 g 419/480 (87%) 0.40 24 (5%) 24 22 80, 111, 161, 190 0

1 o 419/480 (87%) 0.29 16 (3%) 40 33 75, 109, 168, 189 0

2 B 403/447 (90%) 0.42 25 (6%) 20 19 65, 127, 155, 189 0

2 J 403/447 (90%) 0.34 21 (5%) 27 25 70, 125, 159, 172 0

2 R 403/447 (90%) 0.30 20 (4%) 29 26 75, 108, 139, 163 0

2 Z 403/447 (90%) 0.46 29 (7%) 15 14 68, 139, 167, 189 0

2 h 403/447 (90%) 0.43 25 (6%) 20 19 85, 135, 176, 202 0

2 p 403/447 (90%) 0.38 24 (5%) 22 20 81, 126, 165, 179 0

3 C 401/427 (93%) 0.32 14 (3%) 44 36 58, 118, 219, 260 0

3 K 401/427 (93%) 0.34 15 (3%) 41 34 69, 118, 201, 220 0

3 S 401/427 (93%) 0.28 15 (3%) 41 34 68, 99, 195, 216 0

3 a 401/427 (93%) 0.42 22 (5%) 25 23 69, 134, 218, 238 0

3 i 401/427 (93%) 0.30 14 (3%) 44 36 81, 114, 207, 257 0

3 q 401/427 (93%) 0.25 12 (2%) 50 41 77, 116, 208, 249 0

4 D 406/410 (99%) 0.86 61 (15%) 2 3 68, 145, 251, 272 0

4 L 406/410 (99%) 0.70 52 (12%) 3 5 80, 152, 188, 216 0

4 T 406/410 (99%) 0.72 48 (11%) 4 6 88, 131, 183, 209 0

4 b 406/410 (99%) 1.12 83 (20%) 1 2 73, 166, 243, 253 0

4 j 406/410 (99%) 0.76 56 (13%) 3 4 86, 132, 269, 285 0

4 r 406/410 (99%) 0.83 55 (13%) 3 4 81, 162, 253, 272 0Continued on next page...

https://www.wwpdb.org/validation/2017/XrayValidationReportHelp#fit_model_data

https://www.wwpdb.org/validation/2017/XrayValidationReportHelp#fit_protein_na_chains


Continued from previous page...Mol Chain Analysed <RSRZ> #RSRZ>2 OWAB(Å2) Q<0.9

5 E 298/325 (91%) 0.53 26 (8%) 10 10 73, 112, 148, 170 0

5 M 298/325 (91%) 0.59 27 (9%) 9 9 78, 107, 159, 185 0

5 U 298/325 (91%) 0.60 29 (9%) 8 8 89, 121, 174, 198 0

5 c 298/325 (91%) 0.43 21 (7%) 16 15 61, 88, 126, 144 0

5 k 298/325 (91%) 0.46 20 (6%) 18 16 85, 107, 145, 166 0

5 s 298/325 (91%) 0.52 23 (7%) 13 13 84, 108, 148, 170 0

6 F 288/331 (87%) 0.36 11 (3%) 40 33 62, 114, 153, 184 0

6 N 288/331 (87%) 0.41 12 (4%) 36 31 73, 113, 165, 193 0

6 V 288/331 (87%) 0.45 20 (6%) 17 15 84, 120, 160, 194 0

6 d 288/331 (87%) 0.33 7 (2%) 59 51 63, 97, 150, 185 0

6 l 288/331 (87%) 0.45 17 (5%) 22 20 84, 116, 156, 182 0

6 t 288/331 (87%) 0.44 23 (7%) 12 12 77, 116, 160, 190 0

7 G 208/222 (93%) 0.37 16 (7%) 13 13 92, 114, 162, 187 0

7 O 208/222 (93%) 0.32 16 (7%) 13 13 68, 115, 160, 181 0

7 W 208/222 (93%) 0.34 15 (7%) 15 14 111, 135, 161, 174 0

7 e 208/222 (93%) 0.32 11 (5%) 26 24 84, 106, 145, 168 0

7 m 208/222 (93%) 0.19 8 (3%) 40 33 72, 98, 143, 188 0

7 u 208/222 (93%) 0.27 7 (3%) 45 37 73, 111, 149, 164 0

8 H 173/213 (81%) 0.45 15 (8%) 10 10 82, 123, 154, 168 0

8 P 173/213 (81%) 0.46 17 (9%) 7 8 91, 121, 147, 161 0

8 X 173/213 (81%) 0.49 17 (9%) 7 8 91, 114, 142, 150 0

8 f 173/213 (81%) 0.60 26 (15%) 2 3 81, 169, 190, 196 0

8 n 173/213 (81%) 0.42 11 (6%) 19 17 98, 129, 164, 181 0

8 v 173/213 (81%) 0.53 18 (10%) 6 7 94, 139, 175, 187 0

All All 15576/17130 (90%) 0.47 1147 (7%) 14 14 58, 119, 209, 285 0

All (1147) RSRZ outliers are listed below:

Mol Chain Res Type RSRZ4 b 78 ASP 14.61 I 160 PRO 8.94 b 2 ALA 8.04 r 1 MET 7.45 U 189 TYR 7.3



Continued from previous page...Mol Chain Res Type RSRZ3 C 54 HIS 7.24 r 16 SER 7.25 U 188 THR 7.01 Y 160 PRO 6.41 Q 160 PRO 6.44 b 77 PRO 6.46 l 170 SER 6.24 b 51 ALA 6.04 D 12 LEU 6.04 j 69 PHE 6.01 I 161 ALA 5.88 f 39 GLN 5.84 r 2 ALA 5.74 b 76 LEU 5.64 D 88 THR 5.45 E 110 GLN 5.45 M 146 TRP 5.34 b 14 ASN 5.34 D 11 GLN 5.34 D 151 ILE 5.34 b 41 GLN 5.34 D 8 ASP 5.24 b 79 SER 5.24 b 146 GLU 5.24 b 40 GLU 5.28 f 162 VAL 5.23 C 53 GLU 5.16 V 183 PHE 5.11 I 309 ALA 5.05 M 167 ALA 5.05 k 85 VAL 5.06 F 187 THR 5.04 T 350 GLY 5.05 M 189 TYR 5.08 f 37 TYR 4.98 X 71 LEU 4.94 D 9 LEU 4.95 s 103 THR 4.82 J 298 GLU 4.84 b 13 MET 4.84 D 148 TYR 4.84 L 148 TYR 4.7



Continued from previous page...Mol Chain Res Type RSRZ4 r 99 PHE 4.75 M 110 GLN 4.74 D 34 ILE 4.74 r 62 SER 4.78 f 155 ALA 4.65 U 85 VAL 4.64 r 69 PHE 4.62 h 143 LYS 4.66 t 170 SER 4.62 p 71 ALA 4.51 Q 128 VAL 4.55 E 109 ALA 4.51 I 224 ALA 4.52 B 311 MET 4.58 f 154 GLN 4.54 D 16 SER 4.53 S 54 HIS 4.55 k 136 TRP 4.54 L 30 LEU 4.44 L 26 TYR 4.44 T 26 TYR 4.42 B 259 PHE 4.44 b 34 ILE 4.44 b 52 MET 4.44 T 152 ALA 4.42 h 293 PRO 4.45 U 167 ALA 4.45 s 29 TYR 4.35 s 78 MET 4.32 B 298 GLU 4.34 j 106 ILE 4.35 c 103 THR 4.38 P 37 TYR 4.34 T 30 LEU 4.34 D 7 GLN 4.31 A 309 ALA 4.31 g 420 ALA 4.38 P 38 GLY 4.26 t 211 SER 4.24 b 15 SER 4.23 a 28 ILE 4.25 E 167 ALA 4.2



Continued from previous page...Mol Chain Res Type RSRZ4 j 58 SER 4.24 b 99 PHE 4.24 j 102 GLN 4.24 r 127 LEU 4.25 M 85 VAL 4.27 e 8 THR 4.25 s 221 TYR 4.12 B 293 PRO 4.11 I 114 ALA 4.14 b 168 ILE 4.14 j 16 SER 4.17 O 67 LEU 4.14 j 99 PHE 4.15 E 108 ASN 4.14 j 45 LEU 4.15 k 29 TYR 4.11 I 227 TYR 4.12 Z 308 ILE 4.14 D 152 ALA 4.11 A 82 LEU 4.14 b 11 GLN 4.15 s 90 MET 4.17 G 70 PHE 4.12 B 51 LEU 4.03 K 53 GLU 4.01 Y 78 GLU 4.04 b 80 THR 4.04 D 147 THR 4.08 f 92 THR 4.06 t 187 THR 4.04 b 48 PHE 4.01 Y 309 ALA 4.02 Z 298 GLU 4.02 J 308 ILE 4.03 a 54 HIS 4.01 o 160 PRO 4.01 o 78 GLU 4.04 D 127 LEU 4.02 p 143 LYS 4.05 M 84 LYS 4.07 u 8 THR 4.02 Z 293 PRO 3.9



Continued from previous page...Mol Chain Res Type RSRZ3 a 53 GLU 3.92 h 67 TRP 3.97 m 195 ALA 3.94 L 29 ILE 3.94 j 127 LEU 3.93 C 170 CYS 3.95 k 78 MET 3.91 g 82 LEU 3.92 Z 311 MET 3.98 v 74 ILE 3.94 D 91 LYS 3.92 p 293 PRO 3.94 r 52 MET 3.95 M 186 PHE 3.84 r 5 VAL 3.84 D 124 ALA 3.86 t 37 GLY 3.88 f 38 GLY 3.84 b 139 TYR 3.85 s 52 PHE 3.83 S 92 HIS 3.84 L 188 LYS 3.82 Z 51 LEU 3.85 U 166 VAL 3.81 Q 117 MET 3.84 T 151 ILE 3.84 j 4 ALA 3.83 S 53 GLU 3.84 D 4 ALA 3.83 a 139 THR 3.84 b 12 LEU 3.77 O 70 PHE 3.78 v 38 GLY 3.73 a 140 SER 3.72 B 280 LEU 3.74 b 1 MET 3.72 Z 259 PHE 3.74 b 115 GLU 3.74 T 88 THR 3.74 b 150 LYS 3.74 r 123 ALA 3.74 L 207 ARG 3.7



Continued from previous page...Mol Chain Res Type RSRZ4 b 81 ALA 3.74 D 193 ARG 3.74 b 49 VAL 3.76 N 187 THR 3.78 n 105 ILE 3.64 D 66 LEU 3.67 W 31 ILE 3.64 L 167 TYR 3.68 H 105 ILE 3.67 u 19 ALA 3.68 n 155 ALA 3.68 X 93 ILE 3.65 s 131 GLU 3.64 b 194 VAL 3.64 r 56 ASN 3.65 U 187 ARG 3.64 j 1 MET 3.64 T 48 PHE 3.68 n 39 GLN 3.64 T 22 LEU 3.64 r 66 LEU 3.64 r 3 ALA 3.67 m 70 PHE 3.64 r 4 ALA 3.67 O 63 THR 3.62 p 298 GLU 3.54 b 191 TYR 3.55 E 147 LEU 3.55 M 100 VAL 3.54 b 26 TYR 3.54 b 145 LEU 3.51 I 225 ARG 3.54 b 156 LEU 3.54 r 7 GLN 3.58 n 74 ILE 3.57 O 66 LEU 3.51 I 162 LEU 3.56 l 207 THR 3.56 V 211 SER 3.55 s 136 TRP 3.56 N 181 MET 3.52 B 281 VAL 3.5



Continued from previous page...Mol Chain Res Type RSRZ4 r 8 ASP 3.54 T 89 LEU 3.44 r 260 ALA 3.45 s 85 VAL 3.45 c 189 TYR 3.45 k 187 ARG 3.41 I 226 ASP 3.44 D 85 TYR 3.47 e 46 LEU 3.44 L 211 LEU 3.44 L 48 PHE 3.44 j 103 VAL 3.48 f 105 ILE 3.41 Y 82 LEU 3.44 r 143 TYR 3.46 t 36 THR 3.42 p 80 PHE 3.45 s 202 GLU 3.45 U 103 THR 3.44 r 91 LYS 3.44 j 91 LYS 3.45 k 167 ALA 3.47 G 63 THR 3.44 D 10 ALA 3.42 J 311 MET 3.44 j 73 LEU 3.42 p 142 ALA 3.44 j 70 CYS 3.36 V 212 GLY 3.34 r 34 ILE 3.34 D 86 HIS 3.34 b 75 ASN 3.35 E 84 LYS 3.31 I 87 TYR 3.33 i 139 THR 3.36 F 215 SER 3.33 q 54 HIS 3.33 K 54 HIS 3.35 M 78 MET 3.36 t 209 THR 3.34 L 152 ALA 3.34 D 17 GLY 3.3



Continued from previous page...Mol Chain Res Type RSRZ2 J 277 LEU 3.37 W 35 LEU 3.37 u 46 LEU 3.32 J 278 LYS 3.34 b 172 SER 3.31 I 320 LEU 3.37 O 31 ILE 3.31 Q 82 LEU 3.36 V 98 ILE 3.34 D 26 TYR 3.34 j 107 ARG 3.35 E 131 GLU 3.31 A 160 PRO 3.36 t 210 GLY 3.38 f 40 LEU 3.31 I 319 LEU 3.34 j 5 VAL 3.32 R 311 MET 3.32 p 34 ASN 3.33 K 303 TYR 3.38 H 37 TYR 3.34 b 53 VAL 3.36 l 210 GLY 3.38 n 125 TYR 3.24 j 88 THR 3.21 Q 227 TYR 3.26 t 208 ALA 3.28 f 153 TRP 3.24 b 98 SER 3.27 W 32 HIS 3.21 g 100 LEU 3.22 h 82 LEU 3.22 Z 281 VAL 3.21 I 111 ARG 3.27 W 63 THR 3.22 h 239 GLU 3.24 T 84 ILE 3.24 j 3 ALA 3.25 c 185 ALA 3.25 s 146 TRP 3.24 j 57 VAL 3.26 l 211 SER 3.2



Continued from previous page...Mol Chain Res Type RSRZ4 D 189 VAL 3.22 h 81 LYS 3.26 N 174 ILE 3.24 D 226 LEU 3.28 f 93 ILE 3.24 L 193 ARG 3.21 Q 114 ALA 3.24 D 49 VAL 3.23 a 349 ALA 3.24 b 37 SER 3.27 G 31 ILE 3.25 U 282 ARG 3.28 v 155 ALA 3.27 G 35 LEU 3.25 E 205 THR 3.24 r 161 PRO 3.24 j 89 LEU 3.16 t 212 GLY 3.18 v 41 LEU 3.11 Q 207 HIS 3.11 Q 111 ARG 3.12 Z 54 PHE 3.15 c 187 ARG 3.17 e 160 ARG 3.15 E 187 ARG 3.15 s 188 THR 3.12 h 54 PHE 3.15 s 147 LEU 3.16 d 187 THR 3.11 Q 319 LEU 3.14 j 139 TYR 3.14 r 138 GLN 3.18 n 38 GLY 3.14 b 103 VAL 3.17 W 67 LEU 3.12 p 131 PHE 3.14 b 56 ASN 3.14 r 45 LEU 3.14 j 62 SER 3.18 P 105 ILE 3.11 A 126 PHE 3.15 U 131 GLU 3.1



Continued from previous page...Mol Chain Res Type RSRZ6 t 207 THR 3.11 o 319 LEU 3.16 t 68 VAL 3.13 C 31 SER 3.14 j 138 GLN 3.14 r 32 LYS 3.14 j 66 LEU 3.14 b 107 ARG 3.15 M 195 PRO 3.17 G 43 PHE 3.12 h 298 GLU 3.13 i 272 PRO 3.14 j 6 ARG 3.12 p 92 TYR 3.15 U 108 ASN 3.18 X 45 LEU 3.14 b 88 THR 3.14 b 192 ALA 3.15 E 103 THR 3.15 c 94 ASP 3.12 Z 131 PHE 3.05 M 166 VAL 3.01 g 126 PHE 3.02 R 274 THR 3.05 U 200 PRO 3.04 T 23 ALA 3.04 b 187 TYR 3.02 B 292 ASN 3.04 j 61 ILE 3.01 I 103 ILE 3.02 p 119 ILE 3.04 b 188 LYS 3.04 r 145 LEU 3.08 f 42 ALA 3.07 G 67 LEU 3.04 T 150 LYS 3.06 l 182 LEU 3.04 L 88 THR 3.01 Q 161 ALA 3.03 S 91 GLU 3.01 g 309 ALA 3.04 j 156 LEU 3.0



Continued from previous page...Mol Chain Res Type RSRZ8 H 39 GLN 3.04 b 89 LEU 3.01 Y 126 PHE 3.08 v 125 TYR 3.05 c 84 LYS 3.04 L 177 GLU 3.01 Y 79 ASN 3.04 L 226 LEU 3.02 Z 262 PHE 3.01 A 128 VAL 2.94 T 351 PHE 2.94 T 12 LEU 2.96 l 37 GLY 2.93 C 260 TYR 2.94 L 69 PHE 2.95 c 85 VAL 2.94 D 150 LYS 2.94 T 52 MET 2.92 B 282 LEU 2.95 c 186 PHE 2.94 j 190 CYS 2.92 Z 75 MET 2.91 I 100 LEU 2.94 b 45 LEU 2.97 G 46 LEU 2.98 f 77 VAL 2.92 B 294 PHE 2.92 B 296 SER 2.95 M 296 SER 2.91 A 319 LEU 2.93 C 28 ILE 2.94 D 145 LEU 2.96 l 88 GLU 2.97 O 46 LEU 2.94 r 103 VAL 2.95 U 146 TRP 2.95 U 196 PRO 2.98 f 41 LEU 2.93 K 12 VAL 2.94 b 108 GLN 2.94 r 124 ALA 2.94 b 9 LEU 2.9



Continued from previous page...Mol Chain Res Type RSRZ6 l 212 GLY 2.97 W 70 PHE 2.98 H 113 THR 2.94 L 189 VAL 2.95 E 188 THR 2.94 D 15 SER 2.95 E 146 TRP 2.94 D 190 CYS 2.94 D 197 TYR 2.91 Q 115 LEU 2.92 Z 201 GLU 2.96 l 40 SER 2.93 a 27 LEU 2.94 j 87 PHE 2.92 R 293 PRO 2.95 E 85 VAL 2.95 k 188 THR 2.95 U 272 LYS 2.94 D 194 VAL 2.93 S 303 TYR 2.94 D 69 PHE 2.97 m 19 ALA 2.91 Q 309 ALA 2.96 l 187 THR 2.94 T 161 PRO 2.94 b 176 ASN 2.92 R 80 PHE 2.92 B 92 TYR 2.93 i 53 GLU 2.94 T 148 TYR 2.98 P 42 ALA 2.97 e 35 LEU 2.91 A 320 LEU 2.96 N 88 GLU 2.98 f 109 LEU 2.92 J 259 PHE 2.92 h 259 PHE 2.92 Z 92 TYR 2.81 o 269 GLU 2.87 W 66 LEU 2.81 g 505 PRO 2.84 b 190 CYS 2.8



Continued from previous page...Mol Chain Res Type RSRZ4 L 144 LYS 2.87 e 70 PHE 2.81 o 109 THR 2.82 h 294 PHE 2.83 K 92 HIS 2.84 b 3 ALA 2.86 d 241 TYR 2.85 U 78 MET 2.86 l 36 THR 2.84 L 111 ALA 2.84 r 107 ARG 2.88 P 41 LEU 2.82 Z 144 ASN 2.88 f 128 ILE 2.81 A 227 TYR 2.85 c 147 LEU 2.84 T 207 ARG 2.84 L 190 CYS 2.85 M 49 HIS 2.87 G 47 LEU 2.81 A 221 TYR 2.86 V 252 PHE 2.81 g 319 LEU 2.85 E 49 HIS 2.84 b 152 ALA 2.85 c 109 ALA 2.81 g 84 LEU 2.86 V 207 THR 2.88 X 74 ILE 2.85 U 190 PRO 2.86 t 257 LEU 2.84 T 189 VAL 2.85 M 136 TRP 2.84 r 90 GLU 2.85 k 84 LYS 2.85 c 188 THR 2.87 O 35 LEU 2.82 J 293 PRO 2.82 R 298 GLU 2.84 T 61 ILE 2.81 Y 231 ALA 2.74 j 60 VAL 2.7



Continued from previous page...Mol Chain Res Type RSRZ8 P 30 GLY 2.74 D 156 LEU 2.75 E 166 VAL 2.71 I 82 LEU 2.73 q 181 PHE 2.76 l 183 PHE 2.72 h 209 LYS 2.72 h 299 ALA 2.74 b 92 ILE 2.75 E 189 TYR 2.78 f 113 THR 2.74 D 123 ALA 2.78 H 109 LEU 2.75 c 24 SER 2.78 P 74 ILE 2.76 t 181 MET 2.74 L 85 TYR 2.74 j 108 GLN 2.74 r 89 LEU 2.75 k 186 PHE 2.71 I 115 LEU 2.75 E 78 MET 2.72 B 123 LYS 2.74 j 41 GLN 2.74 j 49 VAL 2.78 f 130 ALA 2.73 i 303 TYR 2.75 k 221 TYR 2.74 b 65 LEU 2.76 F 173 ASP 2.73 q 260 TYR 2.71 A 390 LEU 2.72 Z 30 VAL 2.72 p 442 LEU 2.74 b 143 TYR 2.74 j 143 TYR 2.71 Q 238 CYS 2.71 Q 307 LEU 2.74 T 190 CYS 2.71 o 126 PHE 2.75 M 147 LEU 2.77 W 43 PHE 2.7



Continued from previous page...Mol Chain Res Type RSRZ2 h 119 ILE 2.75 c 99 PRO 2.72 B 308 ILE 2.73 K 39 LEU 2.74 j 124 ALA 2.75 U 296 SER 2.76 d 189 THR 2.75 M 103 THR 2.75 M 131 GLU 2.76 t 206 MET 2.74 j 260 ALA 2.73 K 307 ILE 2.74 D 231 HIS 2.74 L 151 ILE 2.74 b 82 LYS 2.73 S 139 THR 2.74 r 190 CYS 2.72 p 81 LYS 2.63 C 131 MET 2.61 I 196 SER 2.62 h 221 SER 2.66 d 242 VAL 2.65 U 29 TYR 2.64 j 191 TYR 2.64 b 149 LEU 2.65 U 110 GLN 2.66 l 181 MET 2.63 q 53 GLU 2.66 F 213 GLU 2.66 N 173 ASP 2.64 D 110 LEU 2.65 U 198 GLU 2.64 b 147 THR 2.64 r 147 THR 2.61 Q 87 TYR 2.61 Y 221 TYR 2.61 A 107 CYS 2.62 p 54 PHE 2.63 a 39 LEU 2.65 k 146 TRP 2.66 d 159 LYS 2.66 t 169 GLU 2.6



Continued from previous page...Mol Chain Res Type RSRZ8 v 106 MET 2.65 M 200 PRO 2.66 V 174 ILE 2.64 L 153 ARG 2.64 r 70 CYS 2.67 O 43 PHE 2.64 T 66 LEU 2.64 T 29 ILE 2.64 r 98 SER 2.61 Q 223 ARG 2.62 Z 55 GLN 2.62 B 240 CYS 2.62 J 237 ILE 2.68 X 37 TYR 2.66 F 191 ALA 2.61 Q 118 ALA 2.66 V 87 PHE 2.64 b 61 ILE 2.64 r 168 ILE 2.63 S 138 LEU 2.64 L 214 LYS 2.64 b 211 LEU 2.64 L 197 TYR 2.64 T 121 ARG 2.61 I 121 PHE 2.63 K 95 TYR 2.63 C 358 VAL 2.64 j 145 LEU 2.68 H 38 GLY 2.67 e 43 PHE 2.62 Z 240 CYS 2.62 p 75 MET 2.63 K 131 MET 2.65 c 296 SER 2.64 D 6 ARG 2.64 L 174 LEU 2.61 Q 194 LYS 2.63 C 127 ALA 2.64 L 209 ASN 2.63 a 260 TYR 2.67 u 170 ILE 2.63 i 8 PHE 2.6



Continued from previous page...Mol Chain Res Type RSRZ1 I 197 ILE 2.51 Q 121 PHE 2.52 Z 239 GLU 2.58 P 39 GLN 2.58 f 125 TYR 2.54 L 66 LEU 2.54 T 211 LEU 2.53 C 178 ALA 2.53 a 347 ILE 2.54 D 254 ARG 2.55 c 167 ALA 2.51 g 87 TYR 2.56 N 252 PHE 2.58 P 71 LEU 2.55 M 129 ARG 2.52 h 47 PRO 2.54 j 123 ALA 2.51 I 390 LEU 2.51 Q 320 LEU 2.53 i 138 LEU 2.51 A 287 CYS 2.53 a 58 VAL 2.54 b 91 LYS 2.55 U 84 LYS 2.53 a 131 MET 2.54 j 59 LEU 2.56 V 36 THR 2.56 l 38 SER 2.51 Q 234 VAL 2.56 t 69 ILE 2.53 i 54 HIS 2.55 U 136 TRP 2.53 S 131 MET 2.58 P 133 PHE 2.53 i 349 ALA 2.54 b 185 ILE 2.51 I 128 VAL 2.52 Z 277 LEU 2.55 M 190 PRO 2.53 q 94 ARG 2.54 b 193 ARG 2.56 N 159 LYS 2.5



Continued from previous page...Mol Chain Res Type RSRZ7 W 139 ASP 2.58 H 167 PRO 2.58 v 77 VAL 2.52 Z 111 SER 2.52 Z 258 PHE 2.51 I 110 LEU 2.54 j 7 GLN 2.56 t 89 LEU 2.52 B 241 GLY 2.53 C 55 SER 2.56 l 208 ALA 2.55 E 100 VAL 2.58 n 41 LEU 2.55 E 202 GLU 2.55 k 24 SER 2.57 m 23 LYS 2.54 T 34 ILE 2.54 D 144 LYS 2.54 b 42 LEU 2.54 r 132 LEU 2.58 v 42 ALA 2.54 D 161 PRO 2.51 g 185 LEU 2.52 p 279 TYR 2.53 C 317 LEU 2.54 L 110 LEU 2.54 D 188 LYS 2.46 V 88 GLU 2.41 Q 390 LEU 2.44 D 154 LEU 2.44 b 127 LEU 2.41 I 78 GLU 2.44 b 38 GLY 2.48 H 77 VAL 2.44 j 63 ARG 2.45 s 110 GLN 2.44 D 13 MET 2.44 T 80 THR 2.46 N 135 ASP 2.46 d 191 ALA 2.42 R 175 LEU 2.45 E 296 SER 2.4



Continued from previous page...Mol Chain Res Type RSRZ7 O 92 GLN 2.44 T 154 LEU 2.46 N 191 ALA 2.48 X 38 GLY 2.48 f 164 PRO 2.42 J 296 SER 2.43 a 85 ILE 2.43 q 326 VAL 2.41 Y 227 TYR 2.44 j 85 TYR 2.42 B 277 LEU 2.48 v 137 VAL 2.42 J 299 ALA 2.44 T 27 ARG 2.44 r 167 TYR 2.48 H 133 PHE 2.41 g 504 SER 2.41 Y 114 ALA 2.44 b 39 ALA 2.42 h 237 ILE 2.44 r 185 ILE 2.48 X 125 TYR 2.43 K 299 LEU 2.48 X 109 LEU 2.44 D 72 HIS 2.44 L 27 ARG 2.44 j 76 LEU 2.44 j 211 LEU 2.48 P 45 LEU 2.44 b 44 ALA 2.41 g 188 TYR 2.46 F 189 THR 2.46 V 187 THR 2.48 n 133 PHE 2.45 c 98 LEU 2.45 k 202 GLU 2.47 G 196 ASN 2.48 X 124 ALA 2.42 R 278 LYS 2.44 r 106 ILE 2.45 M 109 ALA 2.45 s 167 ALA 2.4



Continued from previous page...Mol Chain Res Type RSRZ4 D 246 LEU 2.48 H 24 GLU 2.42 R 292 ASN 2.48 P 13 PHE 2.44 L 108 GLN 2.44 b 138 GLN 2.44 b 163 GLN 2.45 k 147 LEU 2.41 Y 420 ALA 2.42 Z 442 LEU 2.44 r 48 PHE 2.45 U 297 GLU 2.41 I 107 CYS 2.41 Q 287 CYS 2.48 v 153 TRP 2.42 B 131 PHE 2.43 S 5 LEU 2.43 a 181 PHE 2.47 G 159 GLY 2.41 Q 196 SER 2.41 I 223 ARG 2.41 o 194 LYS 2.45 E 186 PHE 2.45 M 272 LYS 2.45 c 139 SER 2.41 A 87 TYR 2.45 U 197 ASP 2.42 B 239 GLU 2.46 t 35 VAL 2.42 p 311 MET 2.44 T 174 LEU 2.45 U 186 PHE 2.43 a 170 CYS 2.44 r 194 VAL 2.42 R 277 LEU 2.32 Z 202 ILE 2.38 P 109 LEU 2.35 s 100 VAL 2.32 R 201 GLU 2.38 n 106 MET 2.34 r 88 THR 2.32 J 410 GLU 2.3



Continued from previous page...Mol Chain Res Type RSRZ4 T 178 SER 2.32 h 194 LEU 2.31 g 269 GLU 2.34 j 34 ILE 2.36 l 147 GLU 2.31 I 131 TYR 2.32 R 281 VAL 2.34 D 174 LEU 2.38 v 133 PHE 2.37 O 159 GLY 2.32 p 194 LEU 2.37 W 46 LEU 2.38 v 105 ILE 2.34 T 155 TYR 2.34 T 226 LEU 2.34 b 164 ALA 2.33 q 131 MET 2.31 I 346 VAL 2.32 J 67 TRP 2.35 U 109 ALA 2.38 v 43 LEU 2.33 K 28 ILE 2.36 V 181 MET 2.38 X 68 ASN 2.34 L 121 ARG 2.33 a 9 VAL 2.34 D 126 VAL 2.34 b 174 LEU 2.35 M 77 VAL 2.37 m 46 LEU 2.32 B 299 ALA 2.38 P 209 ASN 2.34 D 84 ILE 2.34 L 49 VAL 2.36 t 40 SER 2.33 S 170 CYS 2.38 v 118 PHE 2.37 e 170 ILE 2.38 f 74 ILE 2.32 J 280 LEU 2.32 R 131 PHE 2.37 O 196 ASN 2.3



Continued from previous page...Mol Chain Res Type RSRZ1 o 287 CYS 2.36 F 98 ILE 2.37 e 31 ILE 2.37 G 88 LEU 2.31 Y 198 ARG 2.32 B 71 ALA 2.34 L 78 ASP 2.34 T 228 HIS 2.38 v 121 VAL 2.34 L 22 LEU 2.34 L 156 LEU 2.33 a 33 GLU 2.31 A 315 ASP 2.32 h 51 LEU 2.34 T 124 ALA 2.34 b 183 LEU 2.38 f 108 ALA 2.32 Z 180 GLN 2.34 T 14 ASN 2.34 L 34 ILE 2.35 M 143 TYR 2.35 s 201 SER 2.32 J 30 VAL 2.33 S 118 LEU 2.36 F 90 LEU 2.36 V 206 MET 2.35 c 100 VAL 2.38 f 36 VAL 2.32 p 79 ASN 2.38 H 46 LEU 2.32 R 259 PHE 2.32 h 80 PHE 2.35 U 195 PRO 2.32 R 237 ILE 2.32 R 279 TYR 2.34 D 216 ILE 2.34 b 113 ILE 2.38 v 39 GLN 2.31 I 118 ALA 2.34 T 32 LYS 2.35 U 201 SER 2.34 D 70 CYS 2.3



Continued from previous page...Mol Chain Res Type RSRZ4 L 145 LEU 2.34 T 145 LEU 2.34 T 231 HIS 2.31 A 207 HIS 2.23 K 260 TYR 2.23 a 217 SER 2.22 h 71 ALA 2.28 n 42 ALA 2.21 Q 77 VAL 2.21 Y 225 ARG 2.21 g 225 ARG 2.22 J 282 LEU 2.23 C 181 PHE 2.21 g 127 ASN 2.21 o 320 LEU 2.22 B 210 ASN 2.22 Z 292 ASN 2.21 Q 237 MET 2.21 o 489 MET 2.27 O 170 ILE 2.22 p 258 PHE 2.24 r 58 SER 2.21 Y 134 ILE 2.22 R 77 LYS 2.27 u 160 ARG 2.25 c 95 SER 2.24 j 36 LEU 2.22 B 278 LYS 2.24 L 147 THR 2.26 F 261 TYR 2.24 r 15 SER 2.25 E 29 TYR 2.24 L 150 LYS 2.25 M 188 THR 2.21 o 118 ALA 2.24 T 86 HIS 2.25 s 109 ALA 2.28 X 48 ASN 2.25 s 187 ARG 2.22 R 72 LEU 2.24 j 194 VAL 2.24 r 258 LEU 2.2



Continued from previous page...Mol Chain Res Type RSRZ6 V 182 LEU 2.27 G 195 ALA 2.28 H 162 VAL 2.23 a 142 HIS 2.21 Q 162 LEU 2.24 T 188 LYS 2.28 P 153 TRP 2.21 o 192 SER 2.22 p 400 GLY 2.24 D 111 ALA 2.23 S 260 TYR 2.24 L 376 SER 2.27 e 196 ASN 2.22 J 309 LEU 2.24 r 17 GLY 2.28 f 46 LEU 2.28 X 153 TRP 2.23 q 272 PRO 2.24 T 49 VAL 2.24 b 294 ALA 2.24 b 249 LEU 2.27 W 64 PHE 2.21 A 225 ARG 2.25 E 190 PRO 2.26 l 169 GLU 2.21 Q 119 LEU 2.21 g 135 HIS 2.21 g 238 CYS 2.22 p 176 HIS 2.24 L 70 CYS 2.26 F 179 ALA 2.24 D 233 THR 2.25 k 103 THR 2.23 C 12 VAL 2.23 i 99 THR 2.27 m 31 ILE 2.22 Z 310 ALA 2.23 i 181 PHE 2.24 L 32 LYS 2.27 O 139 ASP 2.27 e 63 THR 2.28 X 113 THR 2.2



Continued from previous page...Mol Chain Res Type RSRZ2 B 80 PHE 2.24 L 132 LEU 2.24 r 211 LEU 2.24 L 170 ARG 2.24 b 64 GLN 2.24 r 189 VAL 2.28 v 60 ILE 2.24 b 33 ALA 2.24 j 48 PHE 2.26 d 183 PHE 2.24 j 17 GLY 2.26 t 67 GLN 2.22 J 292 ASN 2.24 D 143 TYR 2.24 b 213 TYR 2.26 t 183 PHE 2.22 J 54 PHE 2.22 Z 309 LEU 2.21 g 291 LEU 2.14 L 9 LEU 2.14 b 173 LEU 2.11 o 87 TYR 2.18 H 92 THR 2.14 r 130 ILE 2.15 M 50 HIS 2.15 k 50 HIS 2.14 T 99 PHE 2.17 O 160 ARG 2.18 v 71 LEU 2.17 W 8 THR 2.17 W 170 ILE 2.14 D 318 ASN 2.14 L 254 ARG 2.16 V 89 LEU 2.15 c 78 MET 2.11 I 189 LYS 2.11 o 110 LEU 2.11 I 127 ASN 2.13 K 65 LYS 2.15 E 168 VAL 2.13 a 96 ALA 2.13 a 270 ASN 2.1



Continued from previous page...Mol Chain Res Type RSRZ4 T 260 ALA 2.13 S 181 PHE 2.17 m 18 LEU 2.15 k 201 SER 2.16 t 264 CYS 2.18 X 42 ALA 2.16 V 108 LYS 2.16 t 189 THR 2.14 b 86 HIS 2.14 j 98 SER 2.14 j 132 LEU 2.11 I 287 CYS 2.12 Z 237 ILE 2.14 T 19 HIS 2.14 b 72 HIS 2.17 u 198 HIS 2.14 T 229 ALA 2.17 u 70 PHE 2.18 f 163 LEU 2.11 o 189 LYS 2.13 i 176 TYR 2.15 c 90 MET 2.15 U 99 PRO 2.16 F 257 LEU 2.11 I 126 PHE 2.11 g 141 ALA 2.14 L 260 ALA 2.14 T 15 SER 2.14 L 230 LEU 2.14 j 168 ILE 2.16 N 131 PRO 2.13 i 260 TYR 2.16 N 183 PHE 2.18 f 13 PHE 2.16 V 86 SER 2.15 s 31 TYR 2.12 h 258 PHE 2.16 V 131 PRO 2.18 H 71 LEU 2.12 h 262 PHE 2.15 E 59 ALA 2.11 g 138 LEU 2.1



Continued from previous page...Mol Chain Res Type RSRZ3 q 56 LEU 2.15 k 270 SER 2.17 G 66 LEU 2.17 G 160 ARG 2.15 s 99 PRO 2.12 p 239 GLU 2.16 V 208 ALA 2.18 X 77 VAL 2.11 o 227 TYR 2.13 a 307 ILE 2.15 E 99 PRO 2.11 Q 226 ASP 2.11 Y 315 ASP 2.14 r 57 VAL 2.14 D 230 LEU 2.15 k 86 ASP 2.17 G 19 ALA 2.14 D 92 ILE 2.12 J 143 LYS 2.12 p 277 LEU 2.14 r 85 TYR 2.18 n 128 ILE 2.14 j 65 LEU 2.12 h 176 HIS 2.14 j 170 ARG 2.12 R 81 LYS 2.12 R 400 GLY 2.13 K 52 GLN 2.13 i 226 LYS 2.15 s 263 THR 2.14 r 164 ALA 2.16 N 38 SER 2.11 Y 87 TYR 2.02 J 302 TYR 2.02 h 131 PHE 2.18 P 128 ILE 2.12 R 312 THR 2.04 r 36 LEU 2.04 r 156 LEU 2.06 V 135 ASP 2.01 A 449 ILE 2.07 W 215 ASN 2.0



Continued from previous page...Mol Chain Res Type RSRZ4 L 223 LEU 2.04 b 30 LEU 2.08 X 162 VAL 2.01 g 97 ILE 2.02 B 237 ILE 2.02 Z 241 GLY 2.05 k 49 HIS 2.08 P 96 HIS 2.04 T 62 SER 2.04 D 139 TYR 2.01 g 346 VAL 2.02 h 115 ILE 2.08 H 78 GLY 2.01 A 460 LEU 2.01 g 115 LEU 2.04 L 155 TYR 2.01 Q 329 GLY 2.01 A 115 LEU 2.01 Y 207 HIS 2.01 g 189 LYS 2.05 M 29 TYR 2.07 W 195 ALA 2.03 i 12 VAL 2.04 j 153 ARG 2.07 m 15 PHE 2.02 p 82 LEU 2.03 q 211 THR 2.04 L 235 LEU 2.01 Y 101 GLN 2.01 A 223 ARG 2.04 D 165 GLU 2.03 S 24 LEU 2.07 e 27 LEU 2.01 A 78 GLU 2.03 q 307 ILE 2.04 L 192 ALA 2.03 q 69 PRO 2.04 D 125 GLN 2.04 r 61 ILE 2.05 s 98 LEU 2.08 X 70 GLU 2.04 b 57 VAL 2.0



Continued from previous page...Mol Chain Res Type RSRZ3 S 353 GLN 2.04 D 196 ASP 2.01 Q 225 ARG 2.02 J 212 LYS 2.03 K 399 VAL 2.07 G 41 TYR 2.07 O 78 TYR 2.07 O 142 ARG 2.0

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

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

6.3 Carbohydrates i○

There are no carbohydrates in this entry.

6.4 Ligands i○

In the following table, the Atoms column lists the number of modelled atoms in the group and thenumber defined in the chemical component dictionary. The B-factors column lists the minimum,median, 95th percentile and maximum values of B factors of atoms in the group. The columnlabelled ‘Q< 0.9’ lists the number of atoms with occupancy less than 0.9.

Mol Type Chain Res Atoms RSCC RSR B-factors(Å2) Q<0.99 ZN s 401 1/1 0.80 0.10 130,130,130,130 09 ZN M 401 1/1 0.93 0.15 130,130,130,130 09 ZN U 401 1/1 0.94 0.08 130,130,130,130 09 ZN k 401 1/1 0.97 0.10 130,130,130,130 09 ZN c 401 1/1 0.98 0.08 130,130,130,130 09 ZN E 401 1/1 0.99 0.17 130,130,130,130 0

6.5 Other polymers i○

There are no such residues in this entry.

https://www.wwpdb.org/validation/2017/XrayValidationReportHelp#fit_nonstandard_and_ligands




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