4. Model quality ?

For models with atomic structures, MolProbity analysis is performed. For models with coarse-grained or multi-scale structures, excluded volume analysis is performed.

4.1b. MolProbity Analysis ?

Excluded volume satisfaction for the models in the entry are listed below. The Analysed column shows the number of particle-partice or particle-atom pairs for which excluded volume was analysed.
Standard geometry: bond outliers ?

There are no bond length outliers.
Standard geometry: angle outliers ?

There are no bond angle outliers.
Too-close contacts ?

The following all-atom clashscore is based on a MolProbity analysis. All-atom clashscore is defined as the number of clashes found per 1000 atoms (including hydrogen atoms). The table below contains clashscores for all atomic models in this entry.

Model ID Clash score Number of clashes
1
11.96
145

There are 145 clashes. The table below contains the detailed list of all clashes based on a MolProbity analysis. Bad clashes are >= 0.4 Angstrom. The output is limited to 100 rows.

Atom 1 Atom 2 Clash(Å) Model ID (Worst) Models (Total)
A:249:VAL:HG22
B:24:ASP:HA
0.95
1
1
A:11:ASP:HB3
A:42:THR:HB
0.89
1
1
A:361:PRO:HA
A:369:TYR:HB3
0.88
1
1
A:514:VAL:HG21
A:562:LYS:HB2
0.83
1
1
A:641:PRO:HG3
B:39:ARG:HG3
0.81
1
1
A:62:VAL:HG13
A:67:PRO:HB3
0.74
1
1
A:483:MET:HB2
A:584:LEU:HD23
0.73
1
1
A:12:LEU:HB3
A:31:LEU:HD22
0.73
1
1
A:499:THR:HG23
A:501:GLU:H
0.72
1
1
B:27:ILE:HG12
B:54:SER:HB3
0.69
1
1
A:379:ILE:HD13
A:393:VAL:HG12
0.68
1
1
A:514:VAL:HG13
A:518:GLY:HA2
0.66
1
1
A:606:GLU:HB3
A:651:ARG:HG3
0.65
1
1
A:81:ASP:HA
A:92:VAL:HG22
0.65
1
1
A:617:LEU:HD11
A:668:PHE:HZ
0.65
1
1
A:200:ASN:HA
A:227:MET:SD
0.64
1
1
A:460:ASN:HB3
A:464:LYS:HB2
0.63
1
1
A:158:GLU:HA
A:162:THR:OG1
0.62
1
1
A:599:GLN:HG3
A:600:LYS:HG2
0.62
1
1
A:262:ARG:HD2
A:632:GLU:HG2
0.62
1
1
A:504:VAL:HA
A:533:ASN:HA
0.61
1
1
A:374:VAL:HG21
A:390:ALA:HA
0.61
1
1
A:259:ASP:O
A:263:ARG:HG2
0.60
1
1
A:668:PHE:HB3
A:676:VAL:HB
0.58
1
1
A:495:ILE:HD11
A:507:LEU:HD22
0.58
1
1
A:276:GLN:HG2
A:278:TRP:CZ3
0.58
1
1
A:196:LEU:HD12
A:227:MET:HB3
0.58
1
1
A:167:ILE:HB
A:178:ILE:HG23
0.58
1
1
A:559:ASN:HB3
A:584:LEU:HB2
0.57
1
1
A:355:GLN:HB3
A:373:PRO:HB2
0.57
1
1
A:236:VAL:HG23
A:237:LEU:HD12
0.56
1
1
A:260:ILE:HG23
A:272:VAL:HG21
0.56
1
1
A:567:LEU:HB3
A:576:LEU:HB2
0.56
1
1
A:343:THR:HG22
A:352:GLU:HG3
0.56
1
1
A:565:ALA:HB3
A:578:ALA:HB3
0.56
1
1
B:72:LEU:HB3
B:86:CYS:SG
0.55
1
1
A:186:GLU:HB3
A:189:ILE:HG12
0.55
1
1
A:26:LEU:HD22
A:185:PHE:HA
0.54
1
1
A:59:PHE:HB2
A:77:PHE:CE2
0.54
1
1
A:179:PRO:HG3
A:679:PHE:HB3
0.54
1
1
A:416:ILE:HD12
A:469:GLU:HG2
0.53
1
1
A:9:ARG:HB2
A:44:HIS:HB3
0.53
1
1
A:307:GLN:HE22
A:311:LEU:HA
0.53
1
1
A:85:GLU:H
A:89:THR:HG21
0.52
1
1
A:153:GLU:O
A:156:ARG:HG2
0.52
1
1
A:513:THR:HG23
A:555:LEU:HD23
0.52
1
1
A:249:VAL:HG13
B:24:ASP:HB3
0.51
1
1
A:311:LEU:HD22
A:395:ALA:HB2
0.51
1
1
A:624:VAL:HG12
A:666:VAL:HG12
0.51
1
1
B:5:PHE:HD2
B:7:LYS:HE2
0.51
1
1
A:445:TYR:HB2
A:452:GLU:HB3
0.51
1
1
A:4:GLU:HG2
A:123:THR:HB
0.50
1
1
A:50:TYR:HE1
A:57:LEU:HB2
0.50
1
1
A:323:ILE:HG12
A:325:GLY:H
0.50
1
1
A:342:MET:HG2
A:355:GLN:HG3
0.50
1
1
A:343:THR:HA
A:352:GLU:HG3
0.50
1
1
A:14:LEU:H
A:14:LEU:HD12
0.49
1
1
A:112:ILE:H
A:112:ILE:HD13
0.49
1
1
B:60:THR:HG23
B:75:VAL:HB
0.49
1
1
A:433:ARG:HB2
A:435:GLU:OE1
0.49
1
1
A:56:SER:HB3
A:122:SER:HB2
0.49
1
1
A:548:TYR:HA
A:551:TYR:CE2
0.49
1
1
A:67:PRO:HB2
A:74:LYS:HB2
0.49
1
1
A:36:GLY:H
A:106:THR:HB
0.49
1
1
A:491:VAL:HB
A:544:LEU:HB2
0.48
1
1
A:587:PRO:HG2
A:673:LEU:HD21
0.48
1
1
A:509:LEU:HB2
A:527:LYS:HB2
0.48
1
1
A:154:GLU:HB2
A:431:VAL:HG11
0.47
1
1
A:445:TYR:HB3
A:446:PRO:HD2
0.47
1
1
A:61:VAL:O
A:74:LYS:HA
0.47
1
1
A:532:LEU:H
A:532:LEU:HD22
0.47
1
1
A:639:PRO:HA
B:43:THR:OG1
0.47
1
1
A:623:THR:HB
A:635:THR:HG23
0.47
1
1
A:21:HIS:CE1
A:37:GLN:HB3
0.47
1
1
A:618:GLU:CB
B:40:ILE:HG13
0.47
1
1
A:425:LYS:HA
A:425:LYS:HD3
0.47
1
1
A:430:SER:HB2
A:433:ARG:HG3
0.47
1
1
A:255:ILE:HD12
A:625:GLU:HG2
0.46
1
1
A:623:THR:HA
A:635:THR:HA
0.46
1
1
A:244:ASN:HD21
B:10:GLY:HA3
0.46
1
1
A:13:GLU:HG3
A:16:THR:HB
0.46
1
1
A:294:PRO:HB2
A:341:TRP:HB3
0.46
1
1
A:201:PRO:O
A:205:LYS:HG2
0.46
1
1
A:195:ILE:O
A:199:VAL:HG23
0.45
1
1
A:193:CYS:HB3
A:287:VAL:HG13
0.45
1
1
A:328:SER:HB3
A:519:ILE:HA
0.45
1
1
A:593:ILE:HD13
A:680:ARG:HD2
0.45
1
1
A:387:LYS:O
A:388:TYR:HB2
0.45
1
1
A:497:ASN:OD1
A:499:THR:HG22
0.45
1
1
A:471:THR:HG22
A:574:SER:HB3
0.45
1
1
A:61:VAL:HB
A:115:TYR:HD2
0.44
1
1
A:447:GLU:HA
A:452:GLU:OE1
0.44
1
1
A:343:THR:HG22
A:352:GLU:CG
0.44
1
1
A:362:GLN:HG3
A:392:PHE:CZ
0.44
1
1
A:456:PHE:O
A:460:ASN:HB2
0.44
1
1
A:492:PHE:CZ
A:543:PRO:HB3
0.44
1
1
A:299:THR:HG23
A:336:CYS:SG
0.44
1
1
A:505:CYS:HB2
A:567:LEU:HD11
0.44
1
1
A:569:GLU:OE1
A:571:VAL:HG13
0.44
1
1
A:81:ASP:CG
A:82:ALA:H
0.43
1
1

Torsion angles: Protein backbone ?

In the following table, Ramachandran outliers are listed. The Analysed column shows the number of residues for which the backbone conformation was analysed.

Model ID Analysed Favored Allowed Outliers
1
773
682
81
10

There are 10 unique backbone outliers. Detailed list of outliers are tabulated below.

Chain Res Type Models (Total)
A
47
GLY
1
A
81
ASP
1
A
93
VAL
1
A
108
ALA
1
A
230
CYS
1
A
421
ILE
1
A
431
VAL
1
A
465
LEU
1
A
525
GLY
1
B
37
ARG
1

Torsion angles : Protein sidechains ?
In the following table, sidechain rotameric outliers are listed. The Analysed column shows the number of residues for which the sidechain conformation was analysed.

Model ID Analysed Favored Allowed Outliers
1
671
459
126
86

There are 86 unique sidechain outliers. Detailed list of outliers are tabulated below.

Chain Res Type Models (Total)
A
26
LEU
1
A
29
GLU
1
A
46
GLU
1
A
56
SER
1
A
58
THR
1
A
73
THR
1
A
84
GLU
1
A
94
ASP
1
A
100
LEU
1
A
103
GLN
1
A
112
ILE
1
A
118
SER
1
A
129
SER
1
A
151
ASP
1
A
157
GLN
1
A
163
GLN
1
A
164
GLN
1
A
166
PHE
1
A
184
GLN
1
A
186
GLU
1
A
209
ARG
1
A
211
CYS
1
A
215
SER
1
A
216
SER
1
A
225
SER
1
A
238
LEU
1
A
250
SER
1
A
255
ILE
1
A
257
SER
1
A
271
ARG
1
A
279
VAL
1
A
298
VAL
1
A
305
HIS
1
A
307
GLN
1
A
312
LEU
1
A
313
ILE
1
A
314
GLU
1
A
347
LEU
1
A
362
GLN
1
A
364
LYS
1
A
365
SER
1
A
381
GLU
1
A
419
SER
1
A
422
VAL
1
A
431
VAL
1
A
442
THR
1
A
447
GLU
1
A
478
ARG
1
A
483
MET
1
A
491
VAL
1
A
496
THR
1
A
503
TYR
1
A
524
CYS
1
A
526
THR
1
A
531
ASN
1
A
532
LEU
1
A
533
ASN
1
A
549
GLU
1
A
556
THR
1
A
560
LEU
1
A
571
VAL
1
A
577
LEU
1
A
608
SER
1
A
617
LEU
1
A
618
GLU
1
A
621
THR
1
A
631
GLU
1
A
632
GLU
1
A
653
ASP
1
A
657
LEU
1
A
659
MET
1
A
664
LEU
1
B
3
THR
1
B
7
LYS
1
B
9
THR
1
B
12
THR
1
B
13
TYR
1
B
24
ASP
1
B
29
ASP
1
B
40
ILE
1
B
56
LYS
1
B
60
THR
1
B
63
ARG
1
B
67
THR
1
B
74
CYS
1
B
85
THR
1