Full wwPDB X-ray Structure Validation Report i

Transcrição

Full wwPDB X-ray Structure Validation Report
O
i
Feb 1, 2016 05:16 PM GMT
PDB ID
Title
:
:
Authors
Deposited on
Resolution
:
:
:
4HG4
Crystal structure of Fab 2G1 in complex with a H2N2 inuenza virus hemagglutinin
Xu, R.; Wilson, I.A.
2012-10-06
3.20 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]
A user guide is available at
http://wwpdb.org/validation/2016/XrayValidationReportHelp
with specic help available everywhere you see the i symbol.
O
The following versions of software and data (see references
MolProbity
Mogul
Xtriage (Phenix)
EDS
Percentile statistics
Refmac
CCP4
Ideal geometry (proteins)
Ideal geometry (DNA, RNA)
Validation Pipeline (wwPDB-VP)
:
:
:
:
:
:
:
:
:
:
O) were used in the production of this report:
i
4.02b-467
1.7 (RC4), CSD as536be (2015)
1.9-1692
rb-20026688
20151230.v01 (using entries in the PDB archive December 30th 2015)
5.8.0135
6.5.0
Engh & Huber (2001)
Parkinson et al. (1996)
trunk26865
Page 2
1 Overall quality at a glance
O
4HG4
i
The following experimental techniques were used to determine the structure:
X-RAY DIFFRACTION
The reported resolution of this entry is 3.20 Å.
Percentile scores (ranging between 0-100) for global validation metrics of the entry are shown in
the following graphic. The table shows the number of entries on which the scores are based.
Metric
Rf ree
Clashscore
Ramachandran outliers
Sidechain outliers
RSRZ outliers
Whole archive
(#Entries)
91344
102246
100387
100360
91569
Similar resolution
(#Entries, resolution range(Å))
1124
1024
1004
1003
1129
(3.24-3.16)
(3.22-3.18)
(3.22-3.18)
(3.22-3.18)
(3.24-3.16)
The table below summarises the geometric issues observed across the polymeric chains and their t
to the electron density. The red, orange, yellow and green segments on the lower bar indicate the
fraction of residues that contain outliers for >=3, 2, 1 and 0 types of geometric quality criteria. A
grey segment represents the fraction of residues that are not modelled. The numeric value for each
fraction 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 t to the
electron density. The numeric value is given above the bar.
Mol Chain Length
1
A
327
1
B
327
1
C
327
1
D
327
1
E
327
Quality of chain
Continued on next page...
Page 3
Continued from previous page...
Mol Chain Length
1
F
327
1
G
327
1
H
327
1
I
327
2
a
174
2
b
174
2
c
174
2
d
174
2
e
174
2
f
174
2
g
174
2
h
174
2
i
174
3
J
223
3
L
223
3
N
223
3
P
223
3
R
223
3
T
223
3
V
223
3
X
223
3
Z
223
4
K
214
4
M
214
4
O
214
4HG4
Quality of chain
Page 4
Mol Chain Length
4
Q
214
4
S
214
4
U
214
4
W
214
4
Y
214
4
z
214
Quality of chain
4HG4
Page 5
2 Entry composition
4HG4
O
i
There are 7 unique types of molecules in this entry. The entry contains 58742 atoms, of which 0
are hydrogens and 0 are deuteriums.
In the tables below, the ZeroOcc column contains the number of atoms modelled with zero occupancy, the AltConf column contains the number of residues with at least one atom in alternate
conformation and the Trace column contains the number of residues modelled with at most 2
atoms.
Molecule 1 is a protein called Hemagglutinin HA1.
Mol Chain Residues
1
A
323
1
B
319
1
C
324
1
D
324
1
E
323
1
F
324
1
G
324
1
H
325
1
I
324
Total
2531
Total
2503
Total
2539
Total
2539
Total
2531
Total
2539
Total
2539
Total
2548
Total
2539
Atoms
C
1593
C
1577
C
1599
C
1599
C
1593
C
1599
C
1599
C
1604
C
1599
N
438
N
433
N
439
N
439
N
438
N
439
N
439
N
440
N
439
O
485
O
478
O
486
O
486
O
485
O
486
O
486
O
489
O
486
ZeroOcc AltConf Trace
S
15
S
15
S
15
S
15
S
15
S
15
S
15
S
15
S
15
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
There are 9 discrepancies between the modelled and reference sequences:
Chain Residue Modelled Actual
A
B
C
D
E
F
G
H
I
9
9
9
9
9
9
9
9
9
PRO
PRO
PRO
PRO
PRO
PRO
PRO
PRO
PRO
-
Comment
EXPRESSION
EXPRESSION
EXPRESSION
EXPRESSION
EXPRESSION
EXPRESSION
EXPRESSION
EXPRESSION
EXPRESSION
Molecule 2 is a protein called Hemagglutinin HA2.
TAG
TAG
TAG
TAG
TAG
TAG
TAG
TAG
TAG
Reference
UNP
UNP
UNP
UNP
UNP
UNP
UNP
UNP
UNP
Q67085
Q67085
Q67085
Q67085
Q67085
Q67085
Q67085
Q67085
Q67085
Page 6
Mol Chain Residues
2
a
171
2
b
167
2
c
172
2
d
172
2
e
172
2
f
172
2
g
172
2
h
167
2
i
172
Total
1387
Total
1345
Total
1396
Total
1396
Total
1396
Total
1396
Total
1396
Total
1355
Total
1396
Atoms
C
866
C
836
C
871
C
871
C
871
C
871
C
871
C
845
C
871
N
236
N
229
N
237
N
237
N
237
N
237
N
237
N
231
N
237
O
276
O
271
O
279
O
279
O
279
O
279
O
279
O
270
O
279
S
9
S
9
S
9
S
9
S
9
S
9
S
9
S
9
S
9
Molecule 3 is a protein called Fab 2G1 heavy chain.
Mol Chain Residues
3
J
115
3
L
212
3
N
223
3
P
161
3
R
214
3
T
213
3
V
117
3
X
164
3
Z
167
Total
871
Total
1578
Total
1648
Total
1207
Total
1589
Total
1580
Total
883
Total
1232
Total
1262
Atoms
C
555
C
1004
C
1043
C
770
C
1010
C
1005
C
564
C
785
C
807
N
142
N
258
N
271
N
195
N
260
N
259
N
144
N
201
N
205
O
171
O
311
O
328
O
239
O
314
O
311
O
172
O
242
O
246
Molecule 4 is a protein called Fab 2G1 light chain.
S
3
S
5
S
6
S
3
S
5
S
5
S
3
S
4
S
4
4HG4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Page 7
Mol Chain Residues
4
K
106
4
M
214
4
O
214
4
Q
157
4
S
211
4
U
211
4
W
105
4
Y
109
4
z
119
Total
826
Total
1661
Total
1661
Total
1217
Total
1642
Total
1642
Total
818
Total
853
Total
915
Atoms
C
518
C
1037
C
1037
C
760
C
1027
C
1027
C
512
C
534
C
568
N
140
N
282
N
282
N
206
N
279
N
279
N
139
N
147
N
155
O
166
O
337
O
337
O
248
O
332
O
332
O
165
O
170
O
190
S
2
S
5
S
5
S
3
S
4
S
4
S
2
S
2
S
2
4HG4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Molecule 5 is a polymer of unknown type called SUGAR (2-MER).
Mol Chain Residues
5
A
2
5
B
2
5
D
2
5
E
2
5
F
2
5
H
2
5
H
2
5
H
2
5
I
2
Total
28
Total
28
Total
28
Total
28
Total
28
Total
28
Total
28
Total
28
Total
28
Atoms
C
16
C
16
C
16
C
16
C
16
C
16
C
16
C
16
C
16
N
2
N
2
N
2
N
2
N
2
N
2
N
2
N
2
N
2
O
10
O
10
O
10
O
10
O
10
O
10
O
10
O
10
O
10
ZeroOcc AltConf
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Molecule 6 is SUGAR (N-ACETYL-D-GLUCOSAMINE) (three-letter code: NAG) (formula:
C8 H15 NO6 ).
Page 8
Mol Chain Residues
6
A
1
6
C
1
6
E
1
6
F
1
Atoms
Total
14
Total
14
Total
14
Total
14
C
8
C
8
C
8
C
8
N
1
N
1
N
1
N
1
O
5
O
5
O
5
O
5
ZeroOcc AltConf
0
0
0
0
0
0
0
0
Molecule 7 is a polymer of unknown type called SUGAR (3-MER).
Mol Chain Residues
7
C
3
7
G
3
Total
39
Total
39
Atoms
C
22
C
22
N
2
N
2
O
15
O
15
ZeroOcc AltConf
0
0
0
0
4HG4
G263A
S264
S265
G266
Y256
G257
L251
I252
A253
T248
F245
M239
L236
L226
T219
S213
T214
P215
T208
L209
N210
S203
V204
G205
L194
Y195
Q196
N197
V198
D125
R126
W127
T128
H116A
F116B
L112
L108
G100
S101
H295
N296
V297
H298
P299
L300
T301
A287
I288
T283
C277
E278
T279
•
L96
Chain C:
L274
• Molecule 1: Hemagglutinin HA1
R94
W84
L79
L80
S81
V81A
V323
P324
Q325
ILE
GLU
SER
ARG
V315
L316
A317
T318
G319
L320
Y308
V309
I302
G303
E304
•
I66
R78
L79
L80
S81
V81A
P82
S167
Q191
R192
T193
V182
H183
H184
P185
N186
E174
Q175
M176
T171
G62
D104
Y105
S101
K90
S85
Y86
L51
C52
K53
L53A
N54
G55
I56
P57
P58
N48
V163
L43
E44
K45
T37
H38
N33
T28
I29
L30
S22
T23
E24
K25
H18
A19
PRO
GLY
ASP
GLN
I13
N144
P145
S146
F147
F148
R149
N150
M151
V152
W153
L154
T155
K156
K157
G158
S159
D160
G134
T131
H116A
F116B
E116C
K117
V118
K119
I120
L121
P122
K123
L108
K109
Y110
L111
L112
S113
S114
V323
P324
Q325
ILE
GLU
SER
ARG
K313
L314
V315
L316
A317
T318
G319
L320
P306
I302
H295
N296
V297
L292
G286
A287
I288
T283
C277
E278
T279
K280
R263
G263A
S264
S265
G266
F258
N250
E246
L236
L226
G227
S228
T219
R220
S213
T214
T208
L194
Y195
Q196
N197
V198
G199
T200
Y201
V202
S203
Q191
V182
H183
I179
E174
N169
N170
T171
A164
D160
L154
T155
K156
K157
R149
N144
P145
S146
V141
S136
R137
T132
T133
K119
I120
L121
P122
K123
F116B
E116C
K117
V118
L112
S113
S114
S101
F102
S85
L80
S81
V81A
L70
C64
S65
I66
C52
K53
L53A
N54
G55
I56
I42
L43
E44
K45
T37
H38
N33
H18
A19
N20
N21
S22
T23
E24
K25
V26
D27
T28
I29
L30
C14
I15
P9
G10
3 Residue-property plots
C76
D63
C64
S65
I66
N54
G55
I56
P57
P58
E44
K45
T46
H47
T37
H38
L30
E31
R32
N33
T23
E24
K25
V26
N20
P9
Page 9
O
4HG4
i
These plots are drawn for all protein, RNA and DNA chains in the entry. The rst graphic for a
chain summarises the proportions of errors displayed in the second graphic. The second graphic
shows the sequence view annotated by issues in geometry and electron density. Residues are colorcoded according to the number of geometric quality criteria for which they contain at least one
outlier: green = 0, yellow = 1, orange = 2 and red = 3 or more. A red dot above a residue indicates
a poor t to the electron density (RSRZ > 2). Stretches of 2 or more consecutive residues without
any outlier are shown as a green connector. Residues present in the sample, but not in the model,
are shown in grey.
Chain A:
Chain B:
T208
L209
N210
K211
R212
S213
T214
P215
E216
I217
A218
T219
R220
S203
T189
E190
Q191
R192
T193
L194
Y195
Q196
N197
V198
N186
I179
S172
G173
E174
Q175
M176
Y168
L154
T155
K156
K157
G158
S159
D160
Y161
P162
V163
S146
F147
F148
R149
N150
M151
S142
S136
R137
T132
T133
I120
F116B
S114
S101
F102
M88
E89
K90
V81A
C76
D77
R78
L79
L71
G72
C64
S65
I66
P58
C52
K53
L53A
N54
G55
I42
L43
E44
K45
T46
H47
N48
L30
E31
R32
K25
N20
N21
S22
P9
•
•
V323
P324
Q325
ILE
GLU
SER
ARG
L320
L314
V315
L316
•
R307
Y308
V309
T291
L292
P293
F294
H295
N296
V297
H298
P299
I288
C277
E278
T279
K280
C281
Q282
S265
G266
I267
M268
K269
T270
E271
G272
T273
L274
R263
I260
G257
L251
I252
E246
T242
W234
T235
L236
M230
L226
T219
T214
P215
R212
S213
V202
S203
V204
G205
T206
S207
T208
L209
T193
L194
Y195
I179
W180
G181
V182
H183
H184
P185
N186
D187
E174
Q175
M176
G166
P162
V163
L154
T155
K156
K157
G158
P145
S146
F147
F148
R149
N150
M151
T133
G134
G135
S136
R137
R126
H116A
F116B
L111
L112
S113
L108
S101
L96
W84
S85
Y86
I87
M88
D77
R78
L79
L80
S81
V81A
L71
G72
N73
P74
L61
G62
D63
C64
S65
N54
G55
I56
P57
P58
L43
T37
H38
L30
E31
R32
N33
H18
A19
N20
N21
S22
T23
Q12
P9
I326
GLU
SER
ARG
V323
R307
Y308
V309
K310
S311
E312
K313
L314
V315
L316
A317
T318
G319
L320
•
L236
L237
D238
M239
W240
M230
G227
T219
R220
S213
T214
V202
S203
V204
G205
T206
S207
T208
L209
L194
Y195
Q196
N197
D187
E188
T189
E190
W180
G181
V182
I288
T291
L292
P293
F294
H295
N296
V297
H298
P299
L300
T301
E174
N170
V163
L154
T155
K156
K157
G158
S159
D160
M151
P145
S146
F147
F148
L285
C277
E278
T279
K280
T273
L274
S265
G266
R263
L251
F245
D241
T242
K310
S311
E312
R307
P293
F294
H295
N296
V297
H298
P299
L300
T301
I288
T273
L274
E275
N276
C277
E278
T279
K280
C281
Q282
T283
P284
L285
S265
G266
I267
M268
L251
I252
S247
S233
W234
T235
L236
S136
R137
T133
F116B
I326
GLU
SER
L320
R321
N322
V323
ARG
S101
Chain D:
V315
L316
A317
•
L96
C97
Y98
Y86
L79
L80
S81
V81A
C76
L70
D63
C64
S65
N54
G55
I56
P57
P58
G49
I42
L43
E44
K45
T37
H38
A39
I29
L30
E31
R32
H18
A19
N20
N21
S22
T23
E24
K25
P9
•
•
R229
M230
L226
T214
P215
E216
I217
A218
T219
R220
P221
V202
S203
V204
G205
T206
S207
T208
L209
N210
N197
W180
G181
V182
H183
H184
P185
N186
D187
E188
T189
E190
Q191
R192
T193
L194
Q175
N169
N170
T171
L154
T155
K156
K157
G158
S159
D160
S146
T133
Page 10
4HG4
Chain E:
Chain F:
T206
S207
T208
L209
N210
K211
R212
S213
S203
L194
Y195
Q196
N197
V198
N186
D187
E188
T189
E190
Q191
H183
N169
N170
T171
S172
G173
E174
Q175
M176
L177
V163
T155
K156
K157
G158
S159
M151
V152
P145
S146
F147
F148
S136
R137
A138
C139
T131
T132
T133
I120
L121
L112
S113
S114
S101
F102
C97
Y98
E89
K90
V81A
C64
S65
I66
I56
P57
P58
L59
L51
C52
K53
L53A
L43
E44
K45
T46
H47
N48
T37
H38
I29
L30
E31
R32
V26
H18
A19
N20
N21
P9
G10
D11
Q12
I13
I326
E327
SER
ARG
V323
L320
K313
L314
V315
L316
R307
Y308
V309
N296
V297
H298
P299
L300
T301
P145
S146
F147
F148
R149
M230
T291
L292
P293
F294
H295
G286
A287
I288
E278
T279
K280
C281
Q282
T273
L274
T270
K259
I260
S261
K262
R263
G263A
S264
S265
G266
F245
E246
S247
T248
W180
G181
V182
H183
H184
P185
N186
D187
E188
T189
E190
Q191
R192
T193
L194
Y195
N170
T171
S172
G173
E174
Q175
V163
A164
L154
T155
K156
K157
G158
S159
S142
G227
L236
S136
R137
A138
C139
T131
T132
T133
S114
V115
K116
H116A
F116B
E116C
K117
V118
S213
T214
P215
E216
I217
A218
T219
R220
T208
L209
N210
S203
V204
Q196
N197
Y105
E106
S101
F102
C97
Y98
W84
S85
Y86
I87
M88
E89
K90
V81A
R78
L79
L70
L71
G72
C64
S65
I66
C52
K53
L53A
N54
G55
I56
P57
P58
L59
L43
E44
K45
T46
H47
T37
H38
L30
E31
R32
N20
N21
S22
I13
P9
I326
GLU
SER
ARG
V323
L320
V315
L316
R307
Y308
V309
P299
L300
T301
•
P293
F294
H295
N296
V297
H298
A287
I288
P284
K269
T270
E271
G272
T273
L274
E275
N276
C277
E278
T279
K280
C281
S265
G266
F258
K259
I260
S261
K262
R263
I252
A253
P254
T248
W240
D241
L236
I217
A218
T219
R220
P221
K222
V223
N224
G225
L226
S213
T214
•
T206
S207
T208
L209
N210
K211
R212
N197
V198
T189
E190
Q191
R192
T193
L194
N186
H183
T171
S172
G173
E174
Q175
M176
L177
I178
I179
T155
K156
K157
G158
S159
D160
Y161
P162
V163
S142
G143
N144
P145
S146
F147
F148
R149
N150
M151
T131
T132
T133
G134
G135
S136
R137
•
•
Q129
H130
K119
I120
L121
P122
S114
V115
K116
H116A
F116B
K109
Y105
S101
F102
M88
E89
K90
V81A
L71
G72
G62
D63
C64
S65
I66
A67
L53A
N54
G55
I56
P57
P58
L43
T37
L30
E31
R32
K25
N21
Q12
I13
P9
•
•
SER
ARG
Q325
I326
GLU
L320
R321
L314
V315
L316
V309
H295
N296
V297
H298
P299
L300
T301
G286
A287
I288
N289
T290
T283
E278
T279
K280
T273
L274
E275
T270
S265
G266
G257
F258
K259
I260
S261
K262
R263
P254
T248
G249
T242
L236
L226
•
•
Page 11
4HG4
Chain G:
Chain H:
Chain I:
Chain f:
D146
E147
C148
E164
E172
ILE
LYS
E164
E172
ILE
LYS
S113
L80
L73
E74
E69
F63
E64
A65
V66
M59
S32
G33
H26
S27
D19
G1
D146
E147
C148
Chain e:
E139
•
•
•
•
•
S113
M84
E69
F70
S71
N72
L73
E74
M59
N60
T61
Q62
F63
E64
A65
V66
S32
D29
D19
G1
•
•
•
•
•
•
•
•
E172
ILE
LYS
E164
E147
C148
S113
S71
N72
L73
M59
N60
T61
Q62
F63
E64
A65
V66
Q30
H26
D19
G1
•
•
•
LYS
Chain c:
Chain d:
E172
ILE
L168
E164
T156
Y157
D158
Y159
P160
F138
GLU
PHE
TYR
HIS
LYS
C144
D145
D146
E147
C148
M149
N150
S151
V152
K153
K121
K83
S71
N72
L73
E74
A65
V66
G67
T61
Q62
I56
E39
H25
H26
S27
N28
D29
D19
G1
L2
•
•
•
•
•
•
N171
GLU
ILE
LYS
E164
T156
D145
D146
E147
C148
M149
N150
S151
V130
K131
E132
R127
K121
K83
S71
N72
K58
M59
N60
T61
Q62
F63
E64
A65
V66
G67
E39
G33
D29
H26
Y22
D19
G1
•
•
•
•
I326
GLU
SER
ARG
V323
L320
K313
L314
V315
L316
A317
R307
P293
F294
H295
N296
V297
H298
P299
L300
T301
A287
E278
T279
K280
C281
Q282
T283
P284
T273
L274
E275
F258
K259
I260
S261
K262
R263
G263A
S264
S265
G266
I267
M268
K269
T270
I252
S247
T248
G249
I243
N244
L236
M230
L226
I217
A218
T219
T214
•
Page 12
4HG4
Chain a:
Chain b:
V169
L170
Q171
S172
S173
G174
L175
V163
H164
L159
K143
D144
Y145
F146
P147
E148
P149
V150
T151
V152
S153
W154
A125
P126
S127
SER
LYS
SER
THR
SER
GLY
GLY
THR
A136
A137
L138
G139
F122
T116
K117
G118
P119
T110
V111
S112
S113
•
A93
R94
G95
I96
S97
G98
S99
Y100
T83
S84
E85
D86
T87
T82A
M80
D72
E73
S74
T75
S76
R66
K62
S57
I53
G50
Q43
G44
L45
E46
W47
T35
T28
F29
I30
T31
H32
V20
S21
S16
S17
S7
L4
D101
P102
T107
E1
G100A
ASN
HIS
LYS
PRO
SER
ASN
THR
LYS
VAL
ASP
LYS
ARG
VAL
GLU
PRO
LYS
SER
CYS
GLY
CYS
LEU
VAL
LYS
ASP
TYR
PHE
PRO
GLU
PRO
VAL
THR
VAL
SER
TRP
ASN
SER
GLY
ALA
LEU
THR
SER
GLY
VAL
HIS
THR
PHE
PRO
ALA
VAL
LEU
GLN
SER
SER
GLY
LEU
TYR
SER
LEU
SER
SER
VAL
VAL
THR
VAL
PRO
SER
SER
SER
LEU
GLY
THR
GLN
THR
TYR
ILE
CYS
ASN
VAL
V89
Y90
Y91
C92
A93
R94
G95
I96
S97
G98
S99
Y100
G100A
W100B
F100C
D101
P102
W103
G104
Q105
G106
T107
L108
VAL
THR
VAL
SER
SER
ALA
SER
THR
LYS
GLY
PRO
SER
VAL
PHE
PRO
LEU
ALA
PRO
SER
SER
LYS
SER
THR
SER
GLY
GLY
THR
ALA
ALA
LEU
T83
S84
E85
Y79
M80
S16
•
•
•
•
•
•
E10
V11
K12
K13
•
A78
T70
A71
D72
E73
S74
V67
Q61
K62
F63
Q64
V48
G49
G50
F51
I52
A52A
I53
F54
G55
T56
G44
L45
I30
T31
H32
V33
F34
T35
W36
V37
R38
Q39
A40
P41
S21
C22
K23
E1
V2
Q3
L4
V5
E6
S7
•
•
•
•
•
E172
ILE
LYS
E164
E172
ILE
LYS
E164
S151
D146
E147
R127
S113
M102
E103
N72
L73
E74
E69
M59
N60
THR
GLN
PHE
GLU
ALA
V66
T49
S32
H26
D19
G20
W21
G1
D146
E147
C148
Chain i:
V91
•
•
R127
L80
L73
E74
M59
N60
T61
Q62
F63
E64
A65
V66
I56
H26
S27
D19
A5
I6
A7
G1
E172
ILE
LYS
L168
E164
D146
E147
C148
L80
N72
L73
E69
V66
M59
N60
T61
Q62
A35
S32
D29
H26
D19
G1
•
•
•
•
•
E172
ILE
LYS
L168
E164
D146
E147
C148
R127
S113
M84
S71
N72
L73
E74
M59
N60
T61
Q62
F63
E64
A65
V66
H26
D19
G1
•
•
•
•
•
Page 13
4HG4
Chain g:
Chain h:
• Molecule 3: Fab 2G1 heavy chain
Chain J:
Chain L:
C92
A93
T87
T83
M80
E81
L82
T82A
T75
R66
V67
T68
I69
T70
Y59
A60
Q61
F54
G55
T56
W47
G44
Q39
T31
H32
V33
F34
T35
W36
T28
S25
S21
C22
S17
V18
V11
K12
K13
E6
S7
GLU
V2
•
•
•
•
•
•
•
•
S179
S180
V181
V182
T183
P213
LYS
SER
CYS
D208
K209
R210
K201
P202
S203
N204
S186
S187
S188
L189
G190
T191
Q192
T193
Y194
I195
C196
N197
•
•
•
V169
L170
Q171
S172
S173
G174
L175
Y176
S161
G162
V163
H164
T165
F166
A158
L159
T160
Y145
F146
P147
E148
P149
V150
T151
V152
S153
W154
N155
C140
L124
A125
P126
S127
SER
LYS
SER
THR
SER
GLY
G134
T135
T110
V111
S112
S113
A114
S115
T116
K117
C92
A93
R94
G95
I96
S97
G98
S99
Y100
G100A
W100B
F100C
D101
P102
W103
G104
T87
T83
•
•
T82A
M80
E73
S74
T75
Q64
G65
R66
V67
T68
I69
T70
Q61
I53
F54
G55
T56
S57
G50
F51
W47
G44
Q39
T28
F29
I30
T31
H32
V33
F34
T35
W36
S25
S21
C22
S17
V11
K12
K13
E6
S7
E1
V2
P167
A168
V169
L170
Q171
S172
S173
G174
L175
Y176
S177
L178
S179
S180
V181
VAL
THR
VAL
PRO
SER
SER
SER
LEU
GLY
THR
GLN
THR
TYR
ILE
CYS
ASN
VAL
ASN
HIS
LYS
PRO
SER
ASN
THR
LYS
VAL
ASP
LYS
ARG
VAL
GLU
PRO
LYS
SER
CYS
H164
•
•
•
•
•
•
•
T110
V111
S112
S113
A114
S115
T116
K117
G118
P119
SER
VAL
PHE
PRO
LEU
ALA
PRO
SER
SER
LYS
SER
THR
SER
GLY
GLY
THR
ALA
ALA
LEU
GLY
CYS
LEU
V142
K143
D144
Y145
F146
P147
E148
PRO
VAL
THR
VAL
SER
W154
N155
S156
G157
A158
L159
T160
S161
G162
V163
G100A
W100B
F100C
D101
P102
•
•
•
•
•
•
•
•
•
•
Y100
C92
A93
R94
G95
I96
S97
T87
T83
S84
L82
T82A
T75
R66
V67
T68
I69
T70
Q61
I53
F54
G50
W47
H32
V33
F34
T35
W36
T28
S25
S21
C22
V11
K12
K13
P14
G15
S16
S17
E6
S7
E1
V2
V207
D208
K209
R210
V211
E212
P213
K214
S215
C216
K201
P202
S203
N204
T205
K206
P167
A168
V169
L170
Q171
S172
S173
G174
L175
Y176
S177
L178
S179
S180
V181
V182
T183
V184
P185
S186
S187
S188
L189
G190
T191
Q192
T193
Y194
I195
C196
N197
S156
P147
E148
P149
V150
T151
K143
L138
P126
S127
S128
K129
S130
T131
S132
G133
G134
•
S120
A114
S115
T116
K117
T110
Q105
Y100
G100A
W100B
I96
A88
T83
S84
E85
L82
S74
T75
S76
T77
I69
T70
K62
S57
I53
F51
E46
Q43
Q39
T28
F29
I30
T31
V11
L4
V5
E6
E1
R210
V211
E212
P213
LYS
SER
CYS
S203
N204
T205
T191
Q192
T193
Y194
I195
C196
N197
V198
V182
T183
V184
P185
S186
S187
S188
Y176
S177
L178
S179
Page 14
4HG4
Chain N:
Chain P:
Chain R:
Chain T:
T205
LYS
VAL
ASP
LYS
ARG
VAL
GLU
PRO
LYS
SER
CYS
L170
Q171
S172
S173
G174
L175
Y176
S177
L178
S179
SER
VAL
VAL
THR
VAL
PRO
SER
SER
SER
LEU
GLY
THR
GLN
THR
TYR
I195
C196
N197
V198
N199
H200
K201
P202
ALA
LEU
THR
SER
GLY
VAL
H164
T165
F166
P167
•
•
•
S120
V121
F122
P123
LEU
ALA
PRO
SER
SER
LYS
SER
THR
SER
GLY
GLY
THR
ALA
ALA
LEU
GLY
CYS
L141
V142
K143
D144
Y145
F146
P147
E148
P149
V150
THR
VAL
SER
TRP
ASN
SER
GLY
T110
V111
S112
S113
A114
S115
T116
K117
Y100
G100A
W100B
F100C
D101
P102
A93
R94
G95
I96
S97
•
•
•
•
•
•
•
T83
S84
E85
D86
T87
A88
V89
E81
A60
Q61
K62
F63
Q64
G65
R66
V67
T68
I69
T70
A52A
I53
F54
G55
T56
S57
W47
V48
G49
T28
F29
I30
T31
H32
V33
F34
T35
S21
E10
V11
K12
K13
P14
G15
S16
S17
L4
V5
E6
S7
E1
N199
H200
K201
P202
S203
N204
T205
K206
V207
ASP
LYS
ARG
VAL
GLU
PRO
LYS
SER
CYS
VAL
HIS
T165
F166
P167
A168
V169
L170
Q171
S172
S173
G174
L175
Y176
S177
L178
S179
S180
VAL
VAL
THR
VAL
PRO
SER
SER
SER
LEU
GLY
THR
GLN
THR
TYR
ILE
C196
•
•
•
•
•
•
•
•
•
•
•
•
•
A93
R94
G95
I96
S97
E81
L82
T82A
S82B
L82C
T83
S84
E85
D86
T87
T77
A60
Q61
K62
F63
Q64
G65
R66
V67
T68
I69
T70
I53
W47
V48
T35
T31
H32
T28
S21
S17
V18
S115
T116
K117
G118
P119
S120
VAL
PHE
PRO
LEU
ALA
PRO
SER
SER
LYS
SER
THR
SER
GLY
GLY
THR
ALA
ALA
LEU
GLY
CYS
L141
V142
K143
D144
Y145
F146
P147
E148
P149
V150
THR
VAL
SER
TRP
ASN
SER
GLY
ALA
LEU
THR
SER
GLY
V109
T110
V111
E10
V11
K12
K13
P14
E6
S7
GLU
V2
Q105
Y100
G100A
W100B
F100C
D101
THR
LYS
VAL
ASP
LYS
ARG
VAL
GLU
PRO
LYS
SER
CYS
TYR
PHE
PRO
GLU
PRO
VAL
THR
VAL
SER
TRP
ASN
SER
GLY
ALA
LEU
THR
SER
GLY
VAL
HIS
THR
PHE
PRO
ALA
VAL
LEU
GLN
SER
SER
GLY
LEU
TYR
SER
LEU
SER
SER
VAL
VAL
THR
VAL
PRO
SER
SER
SER
LEU
GLY
THR
GLN
THR
TYR
ILE
CYS
ASN
VAL
ASN
HIS
LYS
PRO
SER
ASN
T110
V111
SER
SER
ALA
SER
THR
LYS
GLY
PRO
SER
VAL
PHE
PRO
LEU
ALA
PRO
SER
SER
LYS
SER
THR
SER
GLY
GLY
THR
ALA
ALA
LEU
GLY
CYS
LEU
VAL
LYS
ASP
C92
A93
R94
G95
I96
S97
G98
S99
Y100
G100A
W100B
F100C
D101
P102
D86
T87
E81
L82
T82A
S82B
L82C
T83
•
•
•
•
•
•
M80
T75
Q61
K62
F63
Q64
G65
R66
V67
T68
I69
T70
A71
F54
G55
T56
L45
E46
W47
V48
G49
G50
F51
Q39
A40
P41
G42
T31
H32
V33
F34
T35
W36
S25
G26
G27
T28
V20
S21
C22
S16
S17
S7
G8
A9
E10
V11
GLU
V2
•
•
•
•
•
•
•
•
•
•
•
•
•
•
•
•
•
L178
S179
S180
V181
V182
T183
V184
P185
S186
S187
S188
L189
G190
T191
Q192
T193
Y194
I195
C196
N197
V198
N199
H200
K201
P202
S203
N204
T205
K206
V207
D208
K209
R210
V211
E212
P213
LYS
SER
CYS
S172
S173
A168
V169
L159
T160
S161
G162
V163
H164
•
•
•
•
•
•
•
•
•
S127
SER
LYS
SER
THR
SER
GLY
G134
T135
A136
A137
L138
G139
C140
L141
V142
K143
D144
Y145
F146
P147
E148
P149
V150
T151
V152
S153
W154
N155
S156
T110
V111
S112
S113
A114
S115
T116
K117
G118
P119
S120
V121
F122
P123
L124
R94
G95
I96
S97
G98
S99
Y100
G100A
W100B
F100C
D101
P102
•
•
•
•
•
•
•
•
•
•
•
•
•
Page 15
4HG4
Chain V:
Chain X:
Chain Z:
Q89
Q90
Y91
D92
N93
L94
P95
I96
T97
F98
T85
S77
L78
Q79
P80
E81
T74
R63
G64
S65
G66
S67
G68
T69
D70
F71
T56
G57
V58
P59
S60
S52
L33
N34
R30
S26
R18
V19
T20
I21
T22
S14
L11
T5
Q6
D1
•
C214
K207
S208
F209
N210
R211
L201
S202
L11
T20
I21
T22
S26
R30
K31
E123
Q124
L125
K126
S127
V132
L135
T197
H198
Q199
G200
A193
C194
H189
D170
S171
T172
Y173
S174
L175
S176
S177
T178
L179
T180
L181
S182
V163
T164
E165
Q166
Q160
Q155
V146
Q147
W148
K149
V150
D151
N152
R142
P119
P120
Y192
V196
T197
H198
L179
T180
L181
S182
K183
Y173
S174
L175
T164
N158
L154
Q155
W148
K149
V150
D151
R142
S131
V132
V133
C134
L135
L136
N137
N138
Q124
L125
V115
F116
I117
F118
P119
V110
L104
E105
I106
K107
T97
L104
E105
I106
T206
K207
S208
F209
N210
R211
G212
E213
C214
Q199
G200
L201
S202
G101
Chain O:
E187
K188
H189
• Molecule 4: Fab 2G1 light chain
Q90
Y91
D92
N93
L94
P95
I96
T97
T85
E81
F73
T74
I75
S76
S77
L78
S60
R61
F62
R63
G64
S65
L47
I48
Y49
D50
A51
S52
W35
D1
I2
Q3
L4
T5
Q6
S7
A112
P113
K107
•
•
•
Q90
Y91
D92
N93
L94
P95
I96
Y86
I83
S77
L78
Q79
P80
T69
D70
F71
T72
F73
T74
R63
G64
S65
G66
S60
S52
N53
V54
K55
L46
L47
I48
Y49
Y32
L33
N34
W35
Y36
S26
T20
I21
T22
D1
I2
Q3
L4
T5
Q6
S7
SER
PRO
VAL
THR
LYS
SER
PHE
ASN
ARG
GLY
GLU
CYS
GLU
ALA
LYS
VAL
GLN
TRP
LYS
VAL
ASP
ASN
ALA
LEU
GLN
SER
GLY
ASN
SER
GLN
GLU
SER
VAL
THR
GLU
GLN
ASP
SER
LYS
ASP
SER
THR
TYR
SER
LEU
SER
SER
THR
LEU
THR
LEU
SER
LYS
ALA
ASP
TYR
GLU
LYS
HIS
LYS
VAL
TYR
ALA
CYS
GLU
VAL
THR
HIS
GLN
GLY
LEU
SER
R103
L104
E105
I106
LYS
ARG
THR
VAL
ALA
ALA
PRO
SER
VAL
PHE
ILE
PHE
PRO
PRO
SER
ASP
GLU
GLN
LEU
LYS
SER
GLY
THR
ALA
SER
VAL
VAL
CYS
LEU
LEU
ASN
ASN
PHE
TYR
PRO
ARG
Q100
Q90
Y91
D92
N93
L94
P95
I96
T97
T85
I75
S76
S77
L78
Q79
P80
•
A51
S52
N53
V54
K55
T56
G57
V58
P59
S60
R61
F62
R63
G64
S65
G66
S67
G68
T69
D70
W35
Y36
Q37
Q38
K39
P40
G41
K42
A43
P44
N45
L46
L47
I48
I29
C23
Q24
S12
A13
S14
V15
G16
D17
R18
V19
T20
D1
I2
Q3
L4
T5
Q6
S7
P8
•
•
•
•
•
•
•
•
Page 16
4HG4
Chain K:
Chain M:
Chain Q:
LYS
SER
PHE
ASN
ARG
GLY
GLU
CYS
GLN
TRP
LYS
VAL
ASP
ASN
ALA
LEU
GLN
SER
GLY
ASN
SER
GLN
GLU
SER
VAL
THR
GLU
GLN
ASP
SER
LYS
ASP
SER
THR
TYR
SER
LEU
SER
SER
THR
LEU
THR
LEU
SER
LYS
ALA
ASP
TYR
GLU
LYS
HIS
LYS
VAL
TYR
ALA
CYS
GLU
VAL
THR
HIS
GLN
GLY
LEU
SER
SER
PRO
VAL
THR
L104
E105
ILE
LYS
ARG
THR
VAL
ALA
ALA
PRO
SER
VAL
PHE
ILE
PHE
PRO
PRO
SER
ASP
GLU
GLN
LEU
LYS
SER
GLY
THR
ALA
SER
VAL
VAL
CYS
LEU
LEU
ASN
ASN
PHE
TYR
PRO
ARG
GLU
ALA
LYS
VAL
C88
Q89
Q90
Y91
D92
N93
L94
P95
I96
T97
F98
G99
Q100
A84
T85
F71
T72
F73
T74
I75
S76
S77
L78
Q79
P80
E81
S67
G68
S60
R61
F62
R63
Y49
D50
A51
S52
N53
V54
K55
P44
Q38
S26
Q27
D28
I29
R30
K31
Y32
L33
N34
W35
R18
V19
T20
I21
T22
C23
S14
L11
L4
T5
Q6
D1
•
S208
F209
N210
R211
GLY
GLU
CYS
L201
S202
S203
P204
V205
V196
Y186
E187
K188
H189
K190
V191
Y192
A193
K169
D170
S171
T172
Y173
S174
L175
S176
S177
T178
L179
T180
L181
S182
K183
•
•
•
S168
T164
Q155
S156
D151
N152
R142
E143
A144
K145
C134
L135
L136
N137
N138
F139
D122
E123
Q124
L125
K126
S127
G128
T129
A130
S131
K107
R108
T109
V110
A111
A112
P113
S114
V115
F116
I117
F118
P119
C88
Q89
Q90
Y91
D92
N93
L94
P95
I96
T97
F98
G99
Q100
•
•
•
F71
T72
F73
T74
I75
S76
S77
L78
Q79
P80
E81
D82
I83
A84
T85
Y86
Y87
G66
S67
G68
S60
R61
F62
R63
D50
A51
S52
I29
R30
K31
Y32
L33
N34
W35
S26
R18
V19
T20
I21
T22
C23
L11
S12
A13
S14
D1
I2
Q3
L4
T5
Q6
S7
•
•
•
•
K207
S208
F209
N210
R211
GLY
GLU
CYS
S202
S203
P204
V196
A193
Y186
E187
K188
H189
T178
L179
T180
L181
S182
K183
•
T85
Y86
Y173
S174
L175
S176
S177
E81
Q166
D167
S168
K169
D170
Q89
Q90
Y91
D92
N93
L94
P95
I96
T74
F71
S162
S60
R61
F62
R63
G64
S65
A51
S52
S77
L78
•
•
•
Q37
Q38
K39
K31
Y32
L33
N34
Q24
A25
S26
R18
V19
T20
I21
L11
S12
A13
S14
D1
I2
Q3
L4
T5
Q6
V150
D151
N152
A153
L154
Q155
S156
G157
N158
V146
N138
F139
F118
P119
P120
S121
D122
E123
Q124
L125
K126
S127
G128
T129
A130
S131
V132
V133
C134
L135
S114
E105
I106
K107
R108
T109
T97
F98
G99
Q100
S174
L175
S176
S177
T178
LEU
THR
LEU
SER
LYS
ALA
ASP
TYR
GLU
LYS
HIS
LYS
VAL
TYR
ALA
CYS
GLU
V196
T197
H198
Q199
G200
L201
S202
S203
P204
VAL
THR
LYS
SER
PHE
ASN
ARG
GLY
GLU
CYS
K169
Q166
V163
•
•
•
•
•
•
R108
T109
V110
A111
A112
P113
S114
V115
F116
ILE
PHE
PRO
PRO
SER
ASP
GLU
GLN
LEU
LYS
SER
GLY
THR
ALA
SER
V132
V133
C134
L135
L136
N137
N138
F139
Y140
P141
R142
E143
A144
LYS
VAL
GLN
TRP
LYS
VAL
ASP
ASN
ALA
LEU
GLN
SER
GLY
ASN
SER
Q160
E161
S162
E105
G99
Q100
•
•
•
•
•
•
•
•
•
•
•
•
Page 17
4HG4
Chain S:
Chain U:
Chain W:
T178
L179
THR
LEU
SER
LYS
ALA
ASP
TYR
GLU
LYS
HIS
LYS
VAL
TYR
ALA
CYS
GLU
VAL
THR
HIS
GLN
GLY
LEU
SER
SER
PRO
VAL
THR
LYS
SER
PHE
ASN
ARG
GLY
GLU
CYS
•
E165
GLN
ASP
SER
LYS
ASP
SER
THR
TYR
SER
L175
S176
S177
SER
VAL
PHE
ILE
PHE
PRO
PRO
SER
ASP
GLU
GLN
LEU
LYS
SER
GLY
THR
ALA
SER
VAL
VAL
CYS
LEU
LEU
ASN
ASN
PHE
TYR
PRO
ARG
GLU
ALA
LYS
VAL
GLN
TRP
LYS
VAL
ASP
ASN
ALA
LEU
GLN
S156
G157
N158
S159
L104
GLU
ILE
LYS
ARG
THR
VAL
ALA
ALA
PRO
Q90
Y91
D92
N93
L94
P95
I96
T85
E81
S77
L78
T74
S60
R61
F62
R63
G64
S65
G66
S67
G68
T69
T56
G57
A51
L47
S26
R18
V19
T20
I21
S14
L11
T5
D1
•
•
•
•
•
ARG
GLY
GLU
CYS
ASP
ASN
ALA
LEU
GLN
SER
GLY
ASN
SER
GLN
GLU
SER
VAL
THR
GLU
GLN
ASP
SER
LYS
ASP
SER
THR
TYR
SER
LEU
SER
SER
THR
LEU
THR
LEU
SER
LYS
ALA
ASP
TYR
GLU
LYS
HIS
LYS
VAL
TYR
ALA
CYS
GLU
VAL
THR
HIS
GLN
GLY
LEU
SER
SER
PRO
VAL
THR
LYS
SER
PHE
ASN
T109
VAL
ALA
ALA
PRO
SER
VAL
PHE
ILE
PHE
PRO
PRO
SER
ASP
GLU
GLN
LEU
LYS
SER
GLY
THR
ALA
SER
VAL
VAL
CYS
LEU
LEU
ASN
ASN
PHE
TYR
PRO
ARG
GLU
ALA
LYS
VAL
GLN
TRP
LYS
VAL
E105
C88
Q89
Q90
Y91
D92
N93
L94
P95
I96
T97
F98
G99
Q100
I83
E81
D82
F71
T72
F73
T74
I75
S76
S77
L78
G68
V58
P59
S60
R61
F62
R63
G64
S65
K55
I48
Y49
D50
A51
S52
K39
K31
Y32
L33
N34
W35
S26
R18
V19
T20
I21
T22
C23
S14
S9
S10
L11
D1
I2
Q3
L4
T5
Q6
Page 18
4HG4
Chain Y:
Chain z:
Page 19
4 Data and renement statistics
Property
Space group
Cell constants
a, b, c, α, β , γ
Resolution (Å)
% Data completeness
(in resolution range)
Rmerge
Rsym
< I/σ(I) > 1
Renement program
R, Rf ree
Rf ree test set
Wilson B-factor (Å2 )
Anisotropy
Bulk solvent ksol (e/Å3 ), Bsol (Å2 )
Estimated twinning fraction
L-test for twinning2
Outliers
Fo ,Fc correlation
Total number of atoms
Average B, all atoms (Å2 )
O
4HG4
i
Value
P 21 21 21
126.84Å 133.14Å 812.99Å
90.00◦
90.00◦
90.00◦
48.13 3.20
50.01 3.16
90.2 (48.13-3.20)
87.4 (50.01-3.16)
0.13
(Not available)
6.22 (at 3.19Å)
PHENIX (phenix.rene: 1.7.2_869)
0.249 , 0.302
0.245 , 0.298
10334 reections (5.30%)
55.3
0.019
0.27 , 55.1
0.012 for k,h,-l
< |L| > = 0.49, < L2 > = 0.32
0 of 206252 reections
0.86
58742
73.0
Source
Depositor
Depositor
Depositor
EDS
Depositor
EDS
Depositor
Depositor
Xtriage
Depositor
Depositor
DCC
DCC
Xtriage
Xtriage
EDS
Xtriage
Xtriage
Xtriage
EDS
wwPDB-VP
wwPDB-VP
Xtriage's analysis on translational NCS is as follows: The largest o-origin peak in the Patterson
function is 1.94% of the height of the origin peak. No signicant pseudotranslation is detected.
1 Intensities
estimated from amplitudes.
values of < |L| >, < L2 > for acentric reections are 0.5, 0.375 respectively for untwinned datasets,
and 0.333, 0.2 for perfectly twinned datasets.
2 Theoretical
Page 20
5 Model quality
5.1
O
4HG4
i
Standard geometry
O
i
Bond lengths and bond angles in the following residue types are not validated in this section:
BMA, NAG
The Z score for a bond length (or angle) is the number of standard deviations the observed value
is removed from the expected value. A bond length (or angle) with |Z| > 5 is considered an
outlier worth inspection. RMSZ is the root-mean-square of all Z scores of the bond lengths (or
angles).
Mol Chain
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
4
4
4
4
4
A
B
C
D
E
F
G
H
I
a
b
c
d
e
f
g
h
i
J
L
N
P
R
T
V
X
Z
K
M
O
Q
S
Bond lengths
RMSZ
0.51
0.49
0.53
0.44
0.48
0.44
0.42
0.50
0.45
0.44
0.45
0.44
0.43
0.48
0.47
0.45
0.55
0.56
0.49
0.60
0.63
0.42
0.45
0.39
0.44
0.51
0.42
0.43
0.57
0.67
0.44
0.45
#|Z| >5
1/2591 (0.0%)
0/2562
0/2599
0/2599
1/2591 (0.0%)
1/2599 (0.0%)
1/2599 (0.0%)
1/2608 (0.0%)
1/2599 (0.0%)
0/1415
0/1369
0/1424
0/1424
0/1424
0/1424
0/1424
0/1381
0/1424
0/893
0/1618
0/1689
0/1237
0/1629
0/1620
0/905
0/1261
0/1294
0/843
0/1695
0/1695
0/1239
0/1676
Bond angles
RMSZ
0.68
0.69
0.74
0.64
0.65
0.62
0.63
0.69
0.65
0.63
0.64
0.60
0.58
0.62
0.62
0.62
0.65
0.67
0.69
0.78
0.83
0.59
0.66
0.61
0.60
0.70
0.64
0.72
0.75
0.85
0.65
0.66
#|Z| >5
0/3517
0/3478
1/3528 (0.0%)
1/3528 (0.0%)
0/3517
0/3528
0/3528
0/3540
0/3528
0/1900
0/1837
0/1912
0/1912
0/1912
0/1912
0/1912
0/1852
0/1912
0/1213
1/2209 (0.0%)
1/2304 (0.0%)
0/1682
0/2224
0/2212
0/1231
0/1713
0/1760
1/1146 (0.1%)
0/2302
1/2302 (0.0%)
0/1682
1/2277 (0.0%)
Page 21
Mol Chain
4
4
4
4
All
U
W
Y
z
All
Bond lengths
RMSZ
0.40
0.45
0.51
0.40
0.48
#|Z| >5
0/1676
0/835
0/870
0/930
6/59661 (0.0%)
4HG4
Bond angles
RMSZ
0.60
0.62
0.75
0.62
0.67
#|Z| >5
0/2277
0/1135
1/1181 (0.1%)
1/1261 (0.1%)
9/80864 (0.0%)
Chiral center outliers are detected by calculating the chiral volume of a chiral center and verifying
if the center is modelled as a planar moiety or with the opposite hand. A planarity outlier is
detected by checking planarity of atoms in a peptide group, atoms in a mainchain group or atoms
of a sidechain that are expected to be planar.
Mol Chain #Chirality outliers #Planarity outliers
1
1
2
2
2
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
All
A
G
b
f
i
J
L
N
R
X
Z
K
M
O
Q
S
U
W
Y
z
All
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
2
1
2
2
2
3
1
1
1
4
2
1
2
1
1
1
1
1
31
All (6) bond length outliers are listed below:
Mol Chain Res Type Atoms Z Observed(Å) Ideal(Å)
1
1
1
1
1
A
E
G
F
I
64
64
64
64
64
CYS
CYS
CYS
CYS
CYS
CB-SG
CB-SG
CB-SG
CB-SG
CB-SG
-7.01
-5.99
-5.53
-5.51
-5.20
1.70
1.72
1.72
1.72
1.73
1.82
1.81
1.81
1.81
1.81
Page 22
4HG4
1
H
64
CYS
CB-SG
-5.06
1.73
1.81
All (9) bond angle outliers are listed below:
Mol Chain Res Type
1
4
4
4
3
4
3
1
4
C
K
z
Y
L
S
N
D
O
220
57
63
63
102
96
182
220
50
ARG
GLY
ARG
ARG
PRO
ILE
VAL
ARG
ASP
Atoms
NE-CZ-NH2
N-CA-C
NE-CZ-NH1
NE-CZ-NH1
N-CA-C
CG1-CB-CG2
CB-CA-C
NE-CZ-NH1
CB-CG-OD2
There are no chirality outliers.
All (31) planarity outliers are listed below:
Mol Chain Res Type Group
1
1
3
3
4
4
4
4
3
3
4
4
3
3
3
4
4
4
3
4
4
4
3
A
G
J
J
K
K
K
K
L
L
M
M
N
N
N
O
Q
Q
R
S
U
W
X
10
9
30
64
39
52
57
90
101
203
90
94
114
126
203
94
90
94
148
94
94
94
148
GLY
PRO
ILE
GLN
LYS
SER
GLY
GLN
ASP
SER
GLN
LEU
ALA
PRO
SER
LEU
GLN
LEU
GLU
LEU
LEU
LEU
GLU
Peptide
Peptide
Peptide
Peptide
Peptide
Peptide
Peptide
Peptide
Peptide
Peptide
Peptide
Peptide
Peptide
Peptide
Peptide
Peptide
Peptide
Peptide
Peptide
Peptide
Peptide
Peptide
Peptide
Z Observed( ) Ideal( )
o
6.90
-6.43
-6.29
-5.84
-5.32
-5.22
-5.20
5.07
5.03
123.75
97.01
117.16
117.38
98.28
99.92
101.52
122.84
122.82
o
120.30
113.10
120.30
120.30
112.10
111.40
111.40
120.30
118.30
Page 23
4HG4
Mol Chain Res Type Group
4
3
2
2
2
2
2
4
5.2
Y
Z
b
b
f
i
i
z
94
148
61
62
60
61
62
94
LEU
GLU
THR
GLN
ASN
THR
GLN
LEU
Too-close contacts
Peptide
Peptide
Peptide
Peptide
Peptide
Peptide
Peptide
Peptide
O
i
In the following table, the Non-H and H(model) columns list the number of non-hydrogen atoms
and hydrogen atoms in the chain respectively. The H(added) column lists the number of hydrogen
atoms added and optimized by MolProbity. The Clashes column lists the number of clashes within
the asymmetric unit, whereas Symm-Clashes lists symmetry related clashes.
Mol Chain Non-H H(model) H(added) Clashes Symm-Clashes
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
A
B
C
D
E
F
G
H
I
a
b
c
d
e
f
g
h
i
J
L
N
P
R
T
V
2531
2503
2539
2539
2531
2539
2539
2548
2539
1387
1345
1396
1396
1396
1396
1396
1355
1396
871
1578
1648
1207
1589
1580
883
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2485
2463
2497
2499
2487
2496
2499
2502
2499
1293
1254
1299
1299
1299
1299
1299
1263
1299
832
1539
1610
1157
1549
1540
848
45
56
57
48
56
48
57
63
56
0
0
0
0
0
0
0
0
0
34
42
39
41
54
52
25
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Page 24
4HG4
Mol Chain Non-H H(model) H(added) Clashes Symm-Clashes
3
3
4
4
4
4
4
4
4
4
4
5
5
5
5
5
5
5
6
6
6
6
7
7
All
X
Z
K
M
O
Q
S
U
W
Y
z
A
B
D
E
F
H
I
A
C
E
F
C
G
All
1232
1262
826
1661
1661
1217
1642
1642
818
853
915
28
28
28
28
28
84
28
14
14
14
14
39
39
58742
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1192
1217
804
1616
1615
1180
1602
1602
793
837
884
25
25
25
25
25
75
25
13
13
13
13
34
34
56793
41
38
23
39
36
30
49
52
27
23
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1046
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
The all-atom clashscore is dened as the number of clashes found per 1000 atoms (including
hydrogen atoms). The all-atom clashscore for this structure is 11.
All (1046) close contacts within the same asymmetric unit are listed below, sorted by their clash
magnitude.
Atom-1
Atom-2
3:N:171:GLN:HE21
3:L:143:LYS:HA
1:G:137:ARG:HG3
4:K:35:TRP:HB2
4:O:90:GLN:NE2
3:P:7:SER:HB3
3:N:171:GLN:NE2
1:H:288:ILE:HD11
1:B:288:ILE:HD11
3:N:177:SER:HB3
3:L:177:SER:HB2
1:G:145:PRO:HG3
4:K:48:ILE:HG23
4:O:91:TYR:O
3:P:21:SER:H
3:N:177:SER:HB3
1:H:297:VAL:HG21
1:B:297:VAL:HG21
Interatomic
distance (Å)
1.29
1.48
1.53
1.53
2.07
1.41
1.94
1.61
1.62
Clash
overlap (Å)
0.97
0.96
0.91
0.88
0.86
0.84
0.83
0.81
0.81
Page 25
Atom-1
Atom-2
1:D:265:SER:OG
3:Z:87:THR:HG22
1:D:194:LEU:HD13
1:C:288:ILE:HD11
3:R:87:THR:HG23
3:P:87:THR:HG23
3:Z:171:GLN:NE2
3:R:96:ILE:HG22
1:F:298:HIS:HE1
4:M:189:HIS:O
1:D:137:ARG:HG3
3:R:7:SER:HB3
4:W:1:ASP:HA
1:F:174:GLU:OE2
4:M:164:THR:HG22
3:T:124:LEU:HD22
4:M:90:GLN:NE2
4:U:201:LEU:HD13
3:Z:12:LYS:NZ
1:D:37:THR:O
3:X:166:PHE:HD1
1:I:268:MET:HG2
3:N:210:ARG:NH1
1:A:295:HIS:HD2
4:U:3:GLN:N
1:A:66:ILE:HD12
1:I:265:SER:OG
3:X:87:THR:HG22
3:R:193:THR:OG1
3:V:36:TRP:CZ3
1:E:265:SER:OG
1:B:48:ASN:HD21
1:D:76:CYS:HB3
3:T:154:TRP:HD1
3:Z:166:PHE:HD1
1:H:137:ARG:HG3
3:P:154:TRP:N
1:C:63:ASP:OD1
1:C:76:CYS:HB3
3:L:159:LEU:HD21
4:S:150:VAL:HG12
1:D:266:GLY:N
3:Z:110:THR:HA
3:P:53:ILE:HD13
1:C:297:VAL:HG21
3:R:110:THR:HA
3:P:110:THR:HA
3:Z:175:LEU:O
3:R:100(A):GLY:HA3
1:F:300:LEU:HD12
4:M:211:ARG:NH1
1:D:145:PRO:HG3
3:R:21:SER:H
4:W:95:PRO:HG3
1:F:263:ARG:NH2
4:M:174:SER:H
4:U:118:PHE:HB3
4:M:91:TYR:O
4:U:205:VAL:HG23
3:Z:17:SER:O
1:D:38:HIS:ND1
3:X:167:PRO:HD2
1:I:270:THR:HG22
3:N:212:GLU:OE2
1:A:297:VAL:H
4:U:26:SER:OG
1:A:112:LEU:HD12
1:I:266:GLY:N
3:X:110:THR:HA
3:R:210:ARG:NH1
3:V:92:CYS:HB2
1:E:266:GLY:N
1:B:287:ALA:HB3
1:D:79:LEU:HD12
3:T:159:LEU:HD23
3:Z:167:PRO:HD2
1:H:145:PRO:HG3
3:P:159:LEU:O
1:C:94:ARG:NH2
1:C:79:LEU:HD12
3:L:182:VAL:HG11
4:S:155:GLN:HE22
Interatomic
distance (Å)
2.12
1.62
1.64
1.62
1.64
1.65
2.17
1.65
1.49
2.18
1.67
1.51
1.68
2.19
1.51
1.69
2.20
1.68
2.19
2.20
1.52
1.68
2.20
1.34
2.21
1.70
2.20
1.69
2.20
2.24
2.20
1.53
1.71
1.53
1.52
1.70
2.22
2.23
1.71
1.72
1.56
4HG4
Clash
overlap (Å)
0.80
0.80
0.80
0.79
0.79
0.79
0.78
0.78
0.76
0.76
0.76
0.76
0.76
0.76
0.75
0.75
0.75
0.75
0.75
0.75
0.75
0.75
0.74
0.74
0.74
0.73
0.73
0.73
0.73
0.72
0.72
0.72
0.72
0.72
0.72
0.72
0.71
0.71
0.71
0.71
0.71
Page 26
Atom-1
Atom-2
1:H:172:SER:HB2
1:E:55:GLY:N
3:N:209:LYS:NZ
1:H:265:SER:OG
4:Y:6:GLN:O
4:Q:90:GLN:NE2
1:H:43:LEU:HD23
1:I:295:HIS:CD2
1:I:56:ILE:HG22
1:I:295:HIS:HD2
1:G:221:PRO:HG3
1:D:63:ASP:N
3:X:96:ILE:HG22
1:I:98:TYR:CD2
1:C:265:SER:OG
4:S:189:HIS:O
3:X:171:GLN:NE2
3:T:154:TRP:CD1
3:V:22:CYS:HB2
1:H:131:THR:OG1
3:R:197:ASN:ND2
3:R:186:SER:HA
3:N:185:PRO:O
4:K:93:ASN:OD1
4:S:170:ASP:N
3:R:66:ARG:NH1
1:F:288:ILE:HD11
1:C:209:LEU:HD12
4:O:189:HIS:O
4:Q:6:GLN:O
4:U:33:LEU:HD22
3:L:4:LEU:HD22
1:E:158:GLY:H
3:P:96:ILE:HG22
1:C:37:THR:O
3:Z:94:ARG:HB3
3:J:97:SER:O
4:S:6:GLN:O
4:K:15:VAL:HG13
1:H:133:THR:O
1:A:288:ILE:HD11
1:H:259:LYS:HD2
1:E:278:GLU:OE2
4:O:123:GLU:OE1
1:H:266:GLY:N
4:Y:100:GLN:NE2
4:Q:91:TYR:O
1:H:45:LYS:HE3
1:I:297:VAL:HG23
1:I:293:PRO:HG3
1:I:297:VAL:HG23
1:I:244:ASN:HD22
1:D:63:ASP:OD2
3:X:100(A):GLY:HA3
1:I:230:MET:HG3
1:C:266:GLY:N
4:S:211:ARG:NH1
3:X:175:LEU:O
3:T:159:LEU:HD23
3:V:36:TRP:CH2
1:H:156:LYS:O
3:R:208:ASP:OD2
3:R:189:LEU:HB2
3:N:188:SER:OG
4:K:94:LEU:N
4:S:170:ASP:OD1
3:R:82(A):THR:O
1:F:297:VAL:HG21
1:C:210:ASN:H
4:O:211:ARG:NH1
4:Q:100:GLN:NE2
4:U:71:PHE:CD2
3:L:102:PRO:HG2
3:R:97:SER:HB2
3:P:100(A):GLY:HA3
1:C:38:HIS:ND1
3:Z:102:PRO:HD2
3:J:99:SER:N
4:S:100:GLN:NE2
4:K:78:LEU:HB3
1:H:133:THR:OG1
1:A:297:VAL:HG21
Interatomic
distance (Å)
1.71
2.24
2.21
2.24
2.25
2.24
1.74
2.27
27.81
1.57
1.56
2.25
1.73
2.28
2.25
2.25
2.25
2.27
2.27
2.09
2.26
1.75
2.11
2.26
2.25
2.25
1.74
1.58
2.25
2.26
2.29
1.73
1.58
1.75
2.25
1.75
2.27
2.25
1.77
2.11
1.76
4HG4
Clash
overlap (Å)
0.71
0.70
0.70
0.70
0.70
0.70
0.70
0.70
0.70
0.69
0.69
0.69
0.69
0.69
0.69
0.69
0.69
0.69
0.69
0.69
0.69
0.68
0.68
0.68
0.68
0.68
0.68
0.68
0.68
0.68
0.68
0.68
0.68
0.68
0.68
0.67
0.67
0.67
0.67
0.67
0.67
Page 27
Atom-1
Atom-2
3:R:97:SER:HG
3:V:97:SER:OG
3:T:66:ARG:NH1
1:D:157:LYS:NZ
1:D:98:TYR:CD2
1:G:221:PRO:HG3
4:U:108:ARG:HH11
1:B:81(A):VAL:O
1:E:206:THR:OG1
3:T:7:SER:HB3
3:R:195:ILE:HG22
1:F:148:PHE:HB2
3:V:87:THR:HG23
4:M:132:VAL:HG13
4:S:91:TYR:O
3:N:128:SER:HA
1:E:193:THR:HG21
1:H:37:THR:O
3:V:7:SER:HB3
4:O:50:ASP:OD1
1:I:136:SER:OG
1:H:170:ASN:OD1
4:S:166:GLN:HB2
1:E:194:LEU:HD13
3:X:101:ASP:OD2
4:U:183:LYS:HE3
3:J:37:VAL:HG12
3:X:7:SER:HB3
1:I:298:HIS:HE1
3:V:35:THR:OG1
1:E:288:ILE:HD11
3:L:210:ARG:NH1
1:A:201:TYR:OH
1:F:159:SER:HB3
4:Y:91:TYR:O
1:H:158:GLY:HA2
3:T:96:ILE:HG22
1:C:63:ASP:OD2
1:A:120:ILE:HG13
1:D:158:GLY:H
1:H:55:GLY:N
3:R:99:SER:H
3:V:98:GLY:N
3:T:82(A):THR:O
4:Q:92:ASP:HA
1:D:230:MET:HG3
1:I:244:ASN:ND2
4:U:111:ALA:HB2
1:B:116(A):HIS:NE2
1:E:207:SER:N
3:T:21:SER:H
3:R:210:ARG:HB3
1:F:151:MET:HB2
3:V:110:THR:HA
4:M:179:LEU:HB3
4:S:93:ASN:N
3:N:214:LYS:HD3
3:R:31:THR:HA
1:H:38:HIS:ND1
3:V:21:SER:H
4:O:91:TYR:OH
1:I:137:ARG:N
1:H:172:SER:OG
4:S:173:TYR:CZ
3:R:53:ILE:HD13
4:Y:55:LYS:NZ
4:U:187:GLU:HG3
3:J:45:LEU:HD22
3:X:21:SER:H
1:I:300:LEU:HD12
3:V:47:TRP:NE1
1:E:297:VAL:HG21
3:L:212:GLU:OE2
1:A:246:GLU:OE2
3:T:100(B):TRP:HH2
4:Y:93:ASN:N
3:X:96:ILE:HG23
3:T:100(A):GLY:HA3
1:C:63:ASP:N
1:A:121:LEU:HG
3:P:97:SER:CB
1:H:278:GLU:OE2
Interatomic
distance (Å)
1.41
2.27
2.28
2.10
2.31
2.11
1.60
2.25
2.28
1.59
1.78
1.76
1.76
1.76
2.29
1.77
1.77
2.29
1.60
2.11
2.30
2.12
2.31
1.79
2.21
1.79
1.78
1.62
1.61
2.30
1.77
2.31
2.12
1.62
2.29
1.79
1.80
2.31
1.77
2.09
2.24
4HG4
Clash
overlap (Å)
0.67
0.67
0.67
0.66
0.66
0.66
0.66
0.66
0.66
0.66
0.66
0.66
0.66
0.65
0.65
0.65
0.65
0.65
0.65
0.65
0.65
0.65
0.65
0.65
0.65
0.65
0.65
0.65
0.65
0.64
0.64
0.64
0.64
0.64
0.64
0.64
0.64
0.64
0.64
0.64
0.64
Page 28
Atom-1
Atom-2
3:J:54:PHE:HB3
4:Q:89:GLN:HB2
1:I:155:THR:HG21
1:G:158:GLY:O
4:S:124:GLN:HE22
3:L:185:PRO:O
3:N:171:GLN:HG3
4:M:198:HIS:CG
4:K:44:PRO:O
1:D:273:THR:OG1
4:S:150:VAL:H
3:V:66:ARG:NH1
4:S:175:LEU:HD23
1:G:288:ILE:HD11
1:I:137:ARG:HG3
1:E:88:MET:HE3
3:T:143:LYS:NZ
1:I:13:ILE:HD13
1:B:295:HIS:CE1
1:F:295:HIS:CD2
3:V:100(B):TRP:HB3
1:E:180:TRP:CE2
1:C:221:PRO:O
3:T:156:SER:HB2
1:H:186:ASN:OD1
3:R:163:VAL:HG12
1:B:193:THR:HG21
4:K:13:ALA:HB2
4:Q:161:GLU:HB3
4:W:50:ASP:OD1
1:F:48:ASN:HD21
1:C:206:THR:OG1
1:A:25:LYS:HD2
1:E:137:ARG:HG3
4:O:166:GLN:HB2
1:I:11:ASP:OD1
1:C:180:TRP:CE2
3:N:96:ILE:HG22
1:A:26:VAL:HG21
1:C:298:HIS:HE1
1:F:159:SER:HB3
3:J:56:THR:HG23
4:Q:98:PHE:CD1
3:Z:54:PHE:HZ
1:G:160:ASP:N
4:S:131:SER:HB2
3:L:188:SER:OG
3:N:175:LEU:O
4:M:199:GLN:H
4:K:45:ASN:ND2
1:D:274:LEU:N
4:S:155:GLN:NE2
3:V:82(A):THR:O
4:S:176:SER:N
1:G:297:VAL:HG21
1:I:145:PRO:HG3
1:E:270:THR:HG21
3:T:144:ASP:OD1
1:I:152:VAL:HG11
1:B:308:TYR:HB2
1:F:297:VAL:HG23
4:W:34:ASN:ND2
1:E:204:VAL:HG21
1:C:229:ARG:NH1
3:T:195:ILE:HD11
1:H:219:THR:HA
3:R:182:VAL:HG13
3:L:31:THR:HG22
4:K:104:LEU:HB2
4:Q:175:LEU:HD21
4:W:91:TYR:OH
1:F:287:ALA:HB3
1:C:207:SER:N
1:A:33:ASN:O
1:E:145:PRO:HG3
4:O:173:TYR:CZ
1:I:11:ASP:N
1:C:204:VAL:HG21
3:N:100(A):GLY:HA3
1:A:317:ALA:HB2
1:C:300:LEU:HD12
3:T:100(B):TRP:CH2
Interatomic
distance (Å)
1.80
2.34
1.64
2.25
1.63
2.16
1.98
2.16
2.28
2.30
1.96
2.32
2.14
1.80
1.80
1.81
2.32
95.08
2.33
2.34
2.15
2.34
2.33
1.81
2.00
1.82
1.80
1.82
1.82
2.14
1.65
2.31
2.00
1.82
2.35
2.31
2.35
1.82
1.82
1.65
2.36
4HG4
Clash
overlap (Å)
0.64
0.63
0.63
0.63
0.63
0.63
0.63
0.63
0.63
0.63
0.63
0.62
0.62
0.62
0.62
0.62
0.62
0.62
0.62
0.62
0.62
0.62
0.62
0.62
0.62
0.62
0.61
0.61
0.61
0.61
0.61
0.61
0.61
0.61
0.61
0.61
0.61
0.61
0.61
0.61
0.61
Page 29
Atom-1
Atom-2
1:I:279:THR:HG21
1:C:183:HIS:O
1:D:158:GLY:H
3:J:97:SER:O
3:L:50:GLY:HA3
1:B:37:THR:HG23
3:Z:93:ALA:HB1
1:G:56:ILE:HG22
3:V:54:PHE:HB3
4:M:66:GLY:HA3
3:Z:61:GLN:O
3:J:101:ASP:N
3:L:163:VAL:HG12
1:C:100:GLY:HA3
3:T:163:VAL:O
1:A:295:HIS:ND1
4:Y:89:GLN:HG2
1:H:53:LYS:HB2
4:S:146:VAL:HG22
1:F:44:GLU:OE2
3:N:96:ILE:H
1:H:282:GLN:NE2
1:B:265:SER:OG
1:I:114:SER:OG
1:G:37:THR:HG23
1:H:158:GLY:H
4:S:119:PRO:HB3
1:C:180:TRP:NE1
3:N:143:LYS:HA
1:G:174:GLU:OE2
3:R:97:SER:OG
4:M:22:THR:HG23
4:M:32:TYR:HD2
3:J:39:GLN:NE2
3:T:152:VAL:HG22
1:G:89:GLU:OE1
4:S:1:ASP:HA
1:E:208:THR:OG1
4:Q:20:THR:HG22
3:N:170:LEU:O
1:H:183:HIS:ND1
1:I:287:ALA:HB1
1:C:185:PRO:HD3
3:P:97:SER:HB3
3:J:97:SER:OG
3:L:100:TYR:CE1
1:B:320:LEU:O
3:Z:100(C):PHE:HB3
1:G:293:PRO:HG3
3:V:56:THR:HG23
4:M:71:PHE:HA
3:Z:63:PHE:N
3:J:101:ASP:OD1
3:L:182:VAL:HG13
1:C:230:MET:O
3:T:164:HIS:ND1
1:A:306:PRO:HG2
4:Y:90:GLN:N
1:H:278:GLU:HG2
4:S:196:VAL:HG22
1:F:46:THR:OG1
3:N:100(A):GLY:H
1:H:286:GLY:O
1:B:266:GLY:N
1:I:114:SER:O
1:G:320:LEU:O
3:X:97:SER:CB
4:S:209:PHE:CE2
1:C:204:VAL:HG21
3:N:177:SER:HB2
1:G:263:ARG:NH2
3:R:98:GLY:N
4:M:72:THR:HG23
4:M:92:ASP:HB2
3:J:44:GLY:O
3:T:198:VAL:HG12
1:G:269:LYS:NZ
4:S:95:PRO:HG3
1:E:208:THR:O
4:Q:74:THR:HG23
4:O:160:GLN:NE2
1:H:195:TYR:OH
Interatomic
distance (Å)
1.83
2.00
1.65
2.14
2.36
2.01
1.83
27.87
1.83
1.83
2.33
2.33
1.81
2.01
2.33
2.16
2.17
1.83
1.84
2.18
1.50
2.35
2.29
2.13
2.02
2.16
2.37
2.17
1.84
2.36
2.31
1.83
1.68
2.36
1.85
2.36
1.85
2.21
1.85
2.32
2.36
4HG4
Clash
overlap (Å)
0.61
0.61
0.61
0.61
0.61
0.61
0.61
0.61
0.60
0.60
0.60
0.60
0.60
0.60
0.60
0.60
0.60
0.60
0.60
0.60
0.60
0.60
0.60
0.59
0.59
0.59
0.59
0.59
0.59
0.59
0.59
0.59
0.59
0.59
0.59
0.59
0.59
0.58
0.58
0.58
0.58
Page 30
Atom-1
Atom-2
1:H:158:GLY:H
3:X:60:ALA:O
4:O:164:THR:HG22
3:P:161:SER:OG
1:E:134:GLY:HA2
3:L:192:GLN:OE1
3:X:61:GLN:O
1:B:186:ASN:OD1
1:F:265:SER:OG
1:E:108:LEU:HB2
1:A:198:VAL:HG12
1:H:295:HIS:CD2
3:X:171:GLN:HE22
4:Y:35:TRP:HB2
1:G:265:SER:OG
1:D:206:THR:HG23
3:N:96:ILE:CG2
1:F:193:THR:HG21
1:F:55:GLY:N
4:W:6:GLN:O
3:P:22:CYS:HB2
3:J:31:THR:OG1
1:B:204:VAL:HG22
1:E:158:GLY:H
1:I:97:CYS:HG
4:W:93:ASN:OD1
1:C:185:PRO:HG2
3:N:75:THR:HB
1:I:37:THR:O
3:P:154:TRP:CD1
4:O:132:VAL:HG13
1:B:251:LEU:HD21
1:H:88:MET:HE3
4:U:172:THR:OG1
1:A:157:LYS:NZ
3:X:66:ARG:NH2
4:M:158:ASN:N
3:L:50:GLY:HA3
4:M:6:GLN:NE2
4:S:128:GLY:HA2
1:F:136:SER:OG
3:X:97:SER:HB2
3:X:62:LYS:N
4:O:174:SER:H
4:Q:169:LYS:NZ
3:R:54:PHE:CE1
3:L:193:THR:N
3:X:63:PHE:N
1:B:219:THR:HA
1:F:266:GLY:N
1:E:234:TRP:CE2
1:A:199:GLY:H
1:H:297:VAL:HG23
3:X:177:SER:HB2
4:Y:48:ILE:HB
1:G:266:GLY:N
1:D:209:LEU:HB3
3:N:100(A):GLY:HA3
3:T:31:THR:HG22
1:F:278:GLU:OE2
4:W:100:GLN:NE2
3:P:36:TRP:CH2
3:J:32:HIS:N
1:B:245:PHE:HD1
3:R:97:SER:CB
1:I:139:CYS:HG
4:W:95:PRO:HD3
1:C:191:GLN:OE1
3:N:77:THR:HB
1:I:38:HIS:ND1
3:P:155:ASN:N
4:O:179:LEU:HB3
1:B:253:ALA:HB2
1:H:270:THR:HG21
4:U:173:TYR:N
4:K:92:ASP:HA
3:X:86:ASP:OD2
4:M:158:ASN:OD1
3:L:100:TYR:HE1
4:M:86:TYR:O
4:S:183:LYS:HD3
1:F:137:ARG:N
Interatomic
distance (Å)
1.68
2.36
1.69
2.27
2.38
2.36
2.36
2.03
2.35
2.39
1.68
2.39
1.67
1.86
2.35
1.86
2.34
1.85
2.34
2.37
2.40
2.37
1.67
2.17
1.53
2.04
2.04
1.87
2.36
2.73
1.86
1.87
1.86
2.38
2.19
2.38
2.30
1.70
2.33
1.87
2.37
4HG4
Clash
overlap (Å)
0.58
0.58
0.58
0.58
0.58
0.58
0.58
0.58
0.58
0.58
0.58
0.58
0.58
0.58
0.58
0.57
0.57
0.57
0.57
0.57
0.57
0.57
0.57
0.57
0.57
0.57
0.57
0.57
0.57
0.57
0.57
0.57
0.57
0.57
0.57
0.57
0.57
0.57
0.57
0.57
0.57
Page 31
Atom-1
Atom-2
1:E:158:GLY:HA2
3:R:97:SER:OG
1:C:209:LEU:HD12
3:X:12:LYS:NZ
3:V:70:THR:OG1
3:L:101:ASP:OD2
4:S:150:VAL:HG12
1:G:163:VAL:HG22
3:P:116:THR:HA
1:B:191:GLN:HG2
3:L:193:THR:OG1
1:F:65:SER:OG
4:U:7:SER:HG
1:D:279:THR:OG1
4:W:91:TYR:O
3:X:169:VAL:HG23
1:G:134:GLY:HA2
1:H:279:THR:HG21
1:H:216:GLU:O
4:Q:105:GLU:HB2
3:N:204:ASN:O
1:C:189:THR:O
3:L:153:SER:OG
1:G:222:LYS:HA
3:J:34:PHE:CD2
1:D:202:VAL:HG13
3:P:164:HIS:HB2
1:F:158:GLY:HA2
3:P:36:TRP:CZ3
1:I:174:GLU:OE2
1:H:43:LEU:N
4:Q:34:ASN:HB2
1:C:156:LYS:HE2
3:Z:33:VAL:HB
1:A:197:ASN:OD1
4:O:91:TYR:O
3:T:181:VAL:HG11
4:S:188:LYS:H
1:H:72:GLY:O
1:A:265:SER:OG
1:F:191:GLN:HG2
3:R:96:ILE:HG23
3:R:99:SER:N
1:C:210:ASN:N
3:X:17:SER:O
3:V:71:ALA:N
4:M:55:LYS:NZ
4:S:155:GLN:NE2
1:G:248:THR:HG22
3:P:146:PHE:HD2
1:B:198:VAL:HG13
3:L:193:THR:O
1:F:66:ILE:N
4:U:22:THR:HG1
1:D:280:LYS:N
4:W:93:ASN:N
3:X:177:SER:HB3
3:V:54:PHE:CE1
1:H:287:ALA:HB1
1:H:220:ARG:NH2
4:Q:166:GLN:NE2
3:N:204:ASN:ND2
1:C:193:THR:HG23
3:L:197:ASN:OD1
1:G:226:LEU:O
3:J:78:ALA:HB2
1:D:251:LEU:HD13
3:P:181:VAL:HG22
3:T:96:ILE:HG23
3:P:92:CYS:HB2
1:I:263:ARG:NH2
1:H:292:LEU:HD13
4:Q:89:GLN:OE1
1:C:193:THR:O
3:Z:95:GLY:O
1:A:197:ASN:N
4:O:92:ASP:HB3
4:U:135:LEU:HD22
4:S:211:ARG:HH12
1:H:149:ARG:HG2
1:A:266:GLY:N
1:F:198:VAL:HG12
Interatomic
distance (Å)
1.87
2.25
2.18
2.37
2.37
2.37
2.20
1.86
1.70
1.86
2.19
2.38
1.52
2.39
2.38
1.86
2.41
1.87
2.39
2.20
2.39
2.06
2.23
2.05
2.41
1.87
1.87
1.88
2.42
2.39
2.21
2.06
2.06
2.06
2.39
2.05
1.86
1.53
2.06
2.40
1.88
4HG4
Clash
overlap (Å)
0.57
0.57
0.57
0.56
0.56
0.56
0.56
0.56
0.56
0.56
0.56
0.56
0.56
0.56
0.56
0.56
0.56
0.56
0.56
0.56
0.56
0.56
0.56
0.56
0.56
0.56
0.56
0.55
0.55
0.55
0.55
0.55
0.55
0.55
0.55
0.55
0.55
0.55
0.55
0.55
0.55
Page 32
Atom-1
Atom-2
1:D:180:TRP:CE2
3:J:83:THR:OG1
1:G:179:ILE:O
3:L:188:SER:HA
1:D:58:PRO:HB3
1:A:220:ARG:HD2
4:K:39:LYS:HB2
3:Z:87:THR:HG23
1:B:176:MET:SD
3:Z:60:ALA:O
1:B:148:PHE:HB2
4:Q:105:GLU:OE1
1:I:191:GLN:HG2
1:E:184:HIS:CE1
3:J:33:VAL:HG13
1:B:55:GLY:N
4:S:186:TYR:O
4:O:163:VAL:HG22
3:R:93:ALA:HB1
3:T:168:ALA:HB2
1:G:191:GLN:HG2
1:G:131:THR:O
1:B:58:PRO:HB3
1:A:183:HIS:ND1
4:U:151:ASP:HA
1:B:25:LYS:HD2
1:G:158:GLY:HA2
1:F:158:GLY:H
1:C:159:SER:HB3
4:U:6:GLN:O
1:I:148:PHE:HB2
1:C:279:THR:OG1
1:C:278:GLU:OE1
1:G:207:SER:OG
3:R:32:HIS:ND1
1:H:157:LYS:NZ
3:L:173:SER:HB2
3:Z:166:PHE:CD1
3:T:22:CYS:HB2
4:O:6:GLN:HE22
1:E:156:LYS:HE2
1:D:204:VAL:HG21
3:J:84:SER:N
1:G:254:PRO:HB3
3:L:191:THR:HG23
1:D:86:TYR:CE2
1:A:227:GLY:O
4:K:40:PRO:HD3
3:Z:111:VAL:H
1:B:257:GLY:HA3
3:Z:62:LYS:N
1:B:151:MET:HB2
4:Q:166:GLN:NE2
1:I:198:VAL:HG12
1:E:215:PRO:HA
3:J:52:ILE:HD13
1:B:278:GLU:OE2
4:S:188:LYS:N
4:O:175:LEU:HD12
3:R:100(C):PHE:HB3
3:T:178:LEU:HD12
1:G:198:VAL:HG12
1:G:155:THR:HG23
1:B:86:TYR:CE2
1:A:195:TYR:OH
4:U:191:VAL:HB
1:B:33:ASN:O
3:V:96:ILE:HG23
3:T:97:SER:CB
3:N:100(B):TRP:CH2
4:U:100:GLN:NE2
1:I:151:MET:HB2
1:C:280:LYS:N
1:C:279:THR:N
1:G:241:ASP:OD2
3:R:94:ARG:NH1
4:Y:92:ASP:HA
3:L:175:LEU:H
3:Z:167:PRO:HD2
3:T:36:TRP:CH2
4:O:101:GLY:HA2
1:E:193:THR:O
Interatomic
distance (Å)
2.41
2.34
2.06
1.88
2.42
2.07
1.87
1.72
2.46
2.40
1.89
2.40
1.89
2.42
1.88
2.37
2.40
1.89
1.89
1.89
1.89
2.07
2.43
2.35
1.88
2.07
1.89
2.20
2.42
2.41
1.90
2.41
2.40
2.25
2.57
2.24
1.74
2.39
2.43
1.73
2.09
4HG4
Clash
overlap (Å)
0.55
0.55
0.55
0.55
0.55
0.55
0.55
0.55
0.55
0.55
0.55
0.55
0.55
0.54
0.54
0.54
0.54
0.54
0.54
0.54
0.54
0.54
0.54
0.54
0.54
0.54
0.54
0.54
0.54
0.54
0.54
0.54
0.53
0.53
0.53
0.53
0.53
0.53
0.53
0.53
0.53
Page 33
Atom-1
Atom-2
1:G:298:HIS:HE1
3:V:94:ARG:HB3
1:F:20:ASN:OD1
3:N:181:VAL:HG21
4:U:183:LYS:CE
4:W:61:ARG:O
1:G:279:THR:OG1
1:G:119:LYS:HD3
1:G:284:PRO:HG2
1:C:20:ASN:N
3:T:97:SER:OG
1:H:279:THR:OG1
1:E:174:GLU:OE1
3:R:13:LYS:NZ
3:R:171:GLN:NE2
3:T:114:ALA:HB3
1:B:119:LYS:HA
1:B:194:LEU:HD13
3:X:87:THR:CG2
1:D:206:THR:OG1
3:L:96:ILE:O
3:N:134:GLY:O
1:H:295:HIS:HD2
1:B:295:HIS:HD2
1:H:98:TYR:CD2
4:S:89:GLN:HB2
1:H:84:TRP:CZ3
1:E:273:THR:OG1
3:J:103:TRP:HE1
1:F:176:MET:SD
1:I:295:HIS:HD2
1:D:194:LEU:HB3
1:F:72:GLY:O
4:M:198:HIS:CG
3:P:143:LYS:NZ
1:H:180:TRP:CE2
1:G:214:THR:O
1:E:194:LEU:CD1
4:S:13:ALA:O
3:Z:13:LYS:O
4:U:139:PHE:N
1:G:300:LEU:HD12
3:V:102:PRO:HD2
1:F:22:SER:HB3
4:O:135:LEU:CD1
4:U:187:GLU:HG3
4:W:75:ILE:HA
1:G:280:LYS:N
1:G:122:PRO:HB3
1:G:298:HIS:CE1
1:C:322:ASN:OD1
3:T:98:GLY:N
1:H:280:LYS:N
1:E:263:ARG:NH2
3:R:114:ALA:O
3:R:173:SER:OG
3:T:146:PHE:CE1
1:B:256:TYR:HD1
3:L:53:ILE:HD13
3:X:111:VAL:H
1:D:207:SER:N
3:L:100(A):GLY:N
3:N:186:SER:OG
1:H:297:VAL:H
1:B:297:VAL:H
1:H:230:MET:HG3
4:S:98:PHE:CD1
1:H:116(A):HIS:HA
1:E:274:LEU:N
4:K:36:TYR:HE1
1:F:257:GLY:HA3
1:I:297:VAL:H
1:D:195:TYR:CE2
1:F:149:ARG:HG2
4:M:199:GLN:N
3:P:144:ASP:OD2
1:H:204:VAL:HG21
1:G:214:THR:OG1
3:R:53:ILE:HD13
4:S:106:ILE:HA
3:Z:16:SER:OG
4:U:172:THR:HG1
Interatomic
distance (Å)
1.74
1.89
2.08
2.39
2.39
2.08
2.40
1.89
2.44
2.32
2.41
2.42
2.41
2.42
2.41
2.44
1.74
1.90
2.22
2.40
2.42
2.25
1.56
1.56
2.44
2.44
2.44
2.42
1.56
2.49
1.57
2.45
2.10
2.78
2.35
2.45
2.26
2.39
2.10
2.22
2.08
4HG4
Clash
overlap (Å)
0.53
0.53
0.53
0.53
0.53
0.53
0.53
0.53
0.53
0.53
0.53
0.53
0.53
0.53
0.53
0.53
0.53
0.53
0.52
0.52
0.52
0.52
0.52
0.52
0.52
0.52
0.52
0.52
0.52
0.52
0.52
0.52
0.52
0.52
0.52
0.52
0.52
0.52
0.52
0.52
0.52
Page 34
Atom-1
Atom-2
1:A:191:GLN:HG2
3:P:94:ARG:HB3
1:D:21:ASN:N
1:I:284:PRO:HD3
3:X:35:THR:HG21
3:T:119:PRO:HB3
3:T:155:ASN:HB2
3:T:115:SER:O
1:I:133:THR:OG1
1:G:120:ILE:O
1:I:131:THR:OG1
3:Z:96:ILE:HG22
4:Y:89:GLN:HB2
4:Y:23:CYS:HB2
4:O:105:GLU:HG3
1:E:71:LEU:HD21
4:M:49:TYR:O
3:X:119:PRO:HB2
4:W:38:GLN:HG3
3:L:66:ARG:O
4:U:108:ARG:NH2
3:J:34:PHE:HD2
4:M:142:ARG:HB3
1:A:102:PHE:HZ
1:D:170:ASN:HB2
4:Q:175:LEU:HD23
3:L:35:THR:HG22
3:P:32:HIS:ND1
1:A:52:CYS:HB2
4:M:115:VAL:HG21
1:I:172:SER:HB2
3:T:54:PHE:HB3
4:S:33:LEU:HD22
3:T:193:THR:HG22
3:X:6:GLU:OE2
1:G:72:GLY:O
3:X:96:ILE:O
1:D:158:GLY:O
3:J:30:ILE:HG22
1:G:172:SER:HB2
4:Q:33:LEU:HD22
1:A:198:VAL:HG13
3:P:102:PRO:HD2
1:D:21:ASN:OD1
1:I:300:LEU:O
3:X:100(C):PHE:CE1
3:T:145:TYR:HB3
3:T:159:LEU:HB2
3:T:117:LYS:N
1:I:133:THR:O
1:G:121:LEU:HD23
1:I:156:LYS:O
3:Z:100(A):GLY:HA3
4:Y:98:PHE:CD1
4:Y:35:TRP:CH2
4:O:106:ILE:N
1:E:179:ILE:HG21
4:M:53:ASN:HB2
3:X:142:VAL:HG12
4:W:44:PRO:HG3
3:L:82(A):THR:HG23
4:U:170:ASP:O
3:J:78:ALA:HB2
4:M:173:TYR:CD2
1:A:179:ILE:HD13
1:D:237:LEU:HD23
4:Q:176:SER:N
3:L:93:ALA:O
3:P:94:ARG:NH1
1:A:279:THR:HG22
4:M:196:VAL:HG21
1:I:259:LYS:HD2
3:T:56:THR:HG23
4:S:71:PHE:CG
3:T:210:ARG:HH21
3:X:105:GLN:N
1:G:149:ARG:HG2
3:X:100(A):GLY:N
1:D:160:ASP:N
3:J:31:THR:H
1:G:259:LYS:HD2
4:Q:71:PHE:CG
Interatomic
distance (Å)
1.91
1.92
2.36
2.09
2.45
1.92
1.91
2.43
2.27
2.10
2.23
1.92
2.44
2.45
2.25
1.93
2.11
1.92
1.93
2.11
2.44
1.75
2.46
1.76
1.93
2.26
2.11
2.59
1.93
1.92
1.93
1.94
2.46
1.76
2.43
2.11
2.45
2.39
1.77
1.94
2.46
4HG4
Clash
overlap (Å)
0.52
0.52
0.52
0.51
0.51
0.51
0.51
0.51
0.51
0.51
0.51
0.51
0.51
0.51
0.51
0.51
0.51
0.51
0.51
0.51
0.51
0.51
0.51
0.51
0.50
0.50
0.50
0.50
0.50
0.50
0.50
0.50
0.50
0.50
0.50
0.50
0.50
0.50
0.50
0.50
0.50
Page 35
Atom-1
Atom-2
1:H:66:ILE:HB
1:D:55:GLY:N
1:B:52:CYS:HB2
1:I:158:GLY:H
1:E:212:ARG:NH2
3:P:154:TRP:HD1
4:Y:35:TRP:CZ3
1:A:54:ASN:OD1
3:V:93:ALA:HB1
1:I:155:THR:HG21
1:C:156:LYS:HB2
1:B:58:PRO:HD2
3:T:138:LEU:HG
1:F:283:THR:OG1
1:G:197:ASN:N
4:Y:39:LYS:HE2
1:H:164:ALA:O
4:O:193:ALA:HB2
3:Z:171:GLN:HB3
3:V:97:SER:OG
3:N:201:LYS:O
1:C:159:SER:HB3
4:K:60:SER:O
4:W:23:CYS:HB2
1:H:52:CYS:HB2
3:T:32:HIS:ND1
1:A:14:CYS:O
1:F:216:GLU:O
1:C:55:GLY:N
3:R:101:ASP:HB3
3:P:144:ASP:HB3
3:R:22:CYS:HB2
3:J:63:PHE:HB3
1:D:190:GLU:O
1:D:158:GLY:HA2
3:P:100(B):TRP:HB3
3:V:95:GLY:HA2
3:Z:7:SER:HB3
3:R:97:SER:HG
1:I:279:THR:OG1
1:E:108:LEU:HB2
1:H:105:TYR:OH
1:D:278:GLU:OE2
1:B:279:THR:HG22
3:Z:97:SER:CB
1:F:217:ILE:O
3:P:155:ASN:H
4:Y:88:CYS:HB3
1:A:280:LYS:HG3
3:V:100(C):PHE:HB3
3:Z:54:PHE:CZ
1:C:160:ASP:O
1:B:274:LEU:HD22
3:T:182:VAL:HG23
1:F:286:GLY:N
1:G:197:ASN:OD1
4:Y:81:GLU:O
1:H:246:GLU:HA
4:O:208:SER:HB2
3:Z:173:SER:H
3:V:99:SER:N
3:N:204:ASN:N
3:N:100(B):TRP:HH2
4:K:63:ARG:NH2
4:W:35:TRP:CH2
1:H:279:THR:HG22
3:T:94:ARG:NH1
1:A:15:ILE:HD13
1:F:220:ARG:NH2
1:C:278:GLU:OE2
3:R:102:PRO:HD3
3:P:175:LEU:HD13
3:R:36:TRP:CH2
3:J:67:VAL:HG12
1:D:194:LEU:HB2
3:P:96:ILE:HG23
4:Q:34:ASN:ND2
3:V:100(B):TRP:O
3:Z:21:SER:H
3:R:99:SER:N
1:I:280:LYS:N
1:E:234:TRP:CZ2
Interatomic
distance (Å)
2.11
2.45
1.93
2.25
2.45
1.57
2.47
2.11
1.94
2.44
2.12
1.94
1.93
2.42
2.45
2.11
2.12
1.95
1.75
2.36
2.45
1.77
2.46
2.48
1.93
2.60
2.13
2.46
2.45
1.95
1.93
2.47
1.95
2.13
1.95
2.28
2.13
1.77
2.06
2.46
2.48
4HG4
Clash
overlap (Å)
0.50
0.50
0.50
0.50
0.50
0.50
0.50
0.50
0.50
0.49
0.49
0.49
0.49
0.49
0.49
0.49
0.49
0.49
0.49
0.49
0.49
0.49
0.49
0.49
0.49
0.49
0.49
0.49
0.49
0.49
0.49
0.49
0.49
0.49
0.49
0.49
0.49
0.49
0.49
0.49
0.49
Page 36
Atom-1
Atom-2
3:J:32:HIS:CE1
3:R:47:TRP:CE3
1:B:158:GLY:H
4:U:90:GLN:NE2
1:G:193:THR:HG21
3:R:124:LEU:HB3
1:F:172:SER:HB2
1:B:174:GLU:N
4:U:31:LYS:HB3
1:E:279:THR:OG1
3:P:154:TRP:HD1
1:C:126:ARG:O
1:I:177:LEU:HB3
1:E:148:PHE:HB2
1:D:187:ASP:OD1
3:Z:87:THR:CG2
4:W:32:TYR:CD1
1:F:279:THR:OG1
4:O:119:PRO:HB3
4:U:21:ILE:HD12
1:C:175:GLN:HB3
1:C:251:LEU:HD12
1:D:194:LEU:HB3
1:F:88:MET:HE3
4:Y:1:ASP:HA
4:U:189:HIS:O
1:E:18:HIS:ND1
4:M:187:GLU:O
1:B:279:THR:HG21
1:A:155:THR:OG1
1:G:131:THR:OG1
1:F:193:THR:CG2
3:T:200:HIS:NE2
4:W:78:LEU:HD23
4:K:19:VAL:HB
1:E:63:ASP:N
3:N:215:SER:O
1:G:71:LEU:O
4:S:4:LEU:HA
1:E:43:LEU:HB2
1:I:298:HIS:CG
3:J:94:ARG:HH12
4:S:96:ILE:HB
3:L:97:SER:CB
4:U:91:TYR:O
3:V:31:THR:HA
4:S:118:PHE:CD1
1:F:259:LYS:HD2
1:B:239:MET:SD
4:U:31:LYS:HE2
1:E:280:LYS:N
3:P:155:ASN:N
1:C:128:THR:HG23
1:I:258:PHE:HB2
1:E:151:MET:HB2
1:D:189:THR:OG1
3:Z:111:VAL:H
4:W:91:TYR:CE1
1:F:280:LYS:N
4:O:209:PHE:CE2
4:U:73:PHE:HD2
1:C:236:LEU:HD23
1:C:252:ILE:N
1:D:195:TYR:CD2
1:F:270:THR:HG21
4:Y:95:PRO:HG3
4:U:211:ARG:NH1
1:E:19:ALA:N
4:M:211:ARG:NH1
1:B:287:ALA:HB1
1:A:156:LYS:N
1:G:156:LYS:O
3:T:31:THR:HG22
3:T:202:PRO:HG2
4:W:79:GLN:N
4:K:75:ILE:HG23
1:E:63:ASP:OD2
3:N:215:SER:OG
1:G:150:ASN:ND2
4:S:24:GLN:O
1:E:314:LEU:HB2
1:I:299:PRO:HD2
Interatomic
distance (Å)
2.31
2.48
2.26
2.46
1.94
2.48
1.94
2.86
1.63
2.46
2.10
2.14
1.95
1.94
2.25
2.26
3.01
2.46
2.48
1.77
1.96
2.28
2.47
1.94
1.94
2.45
2.61
2.46
1.93
2.47
2.26
2.44
2.27
2.28
1.96
2.45
2.31
2.46
2.13
1.96
2.49
4HG4
Clash
overlap (Å)
0.49
0.49
0.49
0.49
0.49
0.49
0.49
0.49
0.49
0.48
0.48
0.48
0.48
0.48
0.48
0.48
0.48
0.48
0.48
0.48
0.48
0.48
0.48
0.48
0.48
0.48
0.48
0.48
0.48
0.48
0.48
0.48
0.48
0.48
0.48
0.48
0.48
0.48
0.48
0.48
0.48
Page 37
Atom-1
Atom-2
4:U:91:TYR:O
1:B:118:VAL:O
4:S:158:ASN:N
1:A:295:HIS:CD2
3:R:100(B):TRP:HB3
4:O:62:PHE:CE1
4:U:78:LEU:HD23
3:T:151:THR:O
1:F:71:LEU:O
3:X:166:PHE:CD1
1:E:182:VAL:HG12
1:I:163:VAL:HG22
1:E:246:GLU:OE1
1:H:220:ARG:HB2
1:G:279:THR:HG21
3:R:112:SER:HB3
1:A:55:GLY:N
3:T:39:GLN:HG3
1:C:169:ASN:O
1:E:155:THR:HG21
3:T:101:ASP:HB3
3:X:87:THR:HG23
1:F:159:SER:H
3:P:163:VAL:O
1:G:102:PHE:HZ
1:F:157:LYS:HE2
3:N:51:PHE:HB2
4:Q:89:GLN:HB2
4:K:62:PHE:CE1
1:F:186:ASN:OD1
1:D:288:ILE:HD11
3:T:197:ASN:ND2
1:C:298:HIS:CE1
1:F:279:THR:HG21
1:C:299:PRO:O
3:N:129:LYS:HB2
3:J:61:GLN:C
4:K:37:GLN:HB2
3:J:10:GLU:HB2
3:X:32:HIS:ND1
4:M:6:GLN:HA
4:U:93:ASN:N
1:B:120:ILE:HG23
4:S:158:ASN:OD1
1:A:297:VAL:HG23
4:S:34:ASN:ND2
4:O:75:ILE:HG12
4:U:79:GLN:O
3:T:151:THR:OG1
1:F:150:ASN:ND2
3:X:167:PRO:HD2
1:E:202:VAL:HG11
1:I:248:THR:HG22
1:F:219:THR:HG23
1:H:227:GLY:O
1:G:287:ALA:HB1
3:R:146:PHE:CZ
1:A:278:GLU:OE2
3:T:44:GLY:O
1:C:171:THR:HG23
3:R:54:PHE:HZ
3:T:102:PRO:HD3
3:X:111:VAL:H
3:T:96:ILE:HD13
3:P:164:HIS:ND1
1:G:179:ILE:HD13
4:U:92:ASP:HA
3:N:69:ILE:HG21
4:Q:98:PHE:CE1
4:K:75:ILE:HD13
1:F:219:THR:HA
1:D:297:VAL:HG21
3:T:208:ASP:OD2
1:C:300:LEU:HD12
1:F:287:ALA:HB1
1:C:301:THR:HG23
3:N:129:LYS:HE2
3:J:63:PHE:H
4:K:47:LEU:HD11
3:J:12:LYS:NZ
3:X:94:ARG:NH1
4:M:22:THR:O
Interatomic
distance (Å)
2.47
2.13
2.43
2.49
2.29
2.49
2.13
2.32
2.47
2.41
1.96
1.95
2.14
2.13
1.95
2.49
2.44
2.14
2.14
1.79
1.96
1.79
1.79
2.47
1.79
1.96
1.97
2.50
2.49
2.14
1.96
2.40
2.49
1.96
2.14
1.67
2.17
1.96
2.30
2.62
2.15
4HG4
Clash
overlap (Å)
0.48
0.48
0.48
0.48
0.48
0.48
0.48
0.48
0.48
0.48
0.48
0.48
0.48
0.47
0.47
0.47
0.47
0.47
0.47
0.47
0.47
0.47
0.47
0.47
0.47
0.47
0.47
0.47
0.47
0.47
0.47
0.47
0.47
0.47
0.47
0.47
0.47
0.47
0.47
0.47
0.47
Page 38
Atom-1
Atom-2
1:F:53:LYS:HB2
4:W:33:LEU:HD22
1:C:295:HIS:HE1
1:C:66:ILE:HD12
1:I:183:HIS:HB2
1:C:282:GLN:NE2
1:C:214:THR:HA
1:H:185:PRO:HG2
1:D:44:GLU:HB2
1:G:157:LYS:NZ
3:R:50:GLY:HA3
4:U:124:GLN:HG2
1:B:157:LYS:HE2
1:I:66:ILE:HD12
3:R:165:THR:HG23
4:M:35:TRP:CE2
1:E:21:ASN:N
1:H:204:VAL:HG22
1:H:136:SER:OG
4:M:35:TRP:HB2
3:J:5:VAL:HG13
3:N:30:ILE:HD12
3:X:87:THR:HG23
3:X:171:GLN:NE2
3:N:100(B):TRP:CE3
1:G:129:GLN:HB3
1:H:114:SER:O
3:X:87:THR:HG23
4:U:164:THR:HG22
3:P:92:CYS:SG
3:J:33:VAL:HB
3:N:181:VAL:HG21
1:H:174:GLU:OE2
4:U:131:SER:HB3
1:B:105:TYR:HE2
3:T:160:THR:OG1
1:F:76:CYS:HB3
3:X:18:VAL:HG12
3:L:139:GLY:HA2
1:H:85:SER:OG
1:F:163:VAL:HG22
1:F:278:GLU:HG2
4:W:71:PHE:CG
1:C:301:THR:HG21
1:C:112:LEU:CD1
1:I:252:ILE:HD11
1:C:283:THR:O
1:C:215:PRO:HD3
1:H:191:GLN:OE1
1:D:292:LEU:HD12
4:W:92:ASP:HA
3:R:100:TYR:CE1
4:U:129:THR:O
4:M:92:ASP:HA
1:I:112:LEU:HD12
3:R:180:SER:HB2
4:M:73:PHE:HB2
1:E:21:ASN:OD1
1:H:245:PHE:CD1
1:H:137:ARG:N
4:M:48:ILE:HB
3:J:23:LYS:HG2
3:N:53:ILE:HD12
3:X:111:VAL:HG12
3:X:177:SER:HB2
4:O:49:TYR:HB2
1:G:162:PRO:HG3
1:H:263:ARG:HG3
3:X:111:VAL:CG1
4:U:174:SER:H
3:P:93:ALA:N
3:J:95:GLY:C
4:O:135:LEU:HD13
1:H:263:ARG:NH2
4:U:180:THR:HG22
1:B:109:LYS:HZ2
3:T:161:SER:N
1:F:79:LEU:HD12
3:X:82(C):LEU:HD11
3:L:154:TRP:CZ2
1:H:86:TYR:HD2
1:F:248:THR:HG22
Interatomic
distance (Å)
1.97
2.50
1.79
2.44
1.97
2.41
1.67
2.15
1.97
2.30
2.50
2.14
1.97
1.96
1.96
2.49
2.48
2.50
2.48
1.97
1.95
1.96
1.96
2.30
2.49
1.96
2.16
2.45
1.80
2.89
2.35
1.98
2.48
1.96
1.64
2.46
1.96
1.98
2.51
1.99
1.96
4HG4
Clash
overlap (Å)
0.47
0.47
0.47
0.47
0.47
0.47
0.47
0.47
0.47
0.47
0.47
0.47
0.47
0.47
0.47
0.47
0.47
0.47
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
Page 39
Atom-1
Atom-2
1:G:183:HIS:HB2
3:R:197:ASN:N
1:I:26:VAL:HG21
4:O:146:VAL:HG11
1:I:169:ASN:O
3:T:35:THR:HG21
1:H:156:LYS:HE2
1:F:159:SER:OG
1:F:193:THR:HG21
1:C:194:LEU:HD11
4:U:61:ARG:O
4:M:80:PRO:HA
1:D:42:ILE:HA
3:X:28:THR:O
1:G:171:THR:HA
1:E:58:PRO:HB3
4:Y:21:ILE:HD12
1:C:273:THR:OG1
4:W:11:LEU:HA
3:L:122:PHE:CG
4:S:89:GLN:HB2
4:U:115:VAL:HG22
4:Q:112:ALA:HA
1:E:61:LEU:O
1:B:160:ASP:HA
4:O:198:HIS:CG
1:F:120:ILE:HG22
4:Y:33:LEU:HD22
3:J:35:THR:HG21
1:E:56:ILE:HA
4:U:23:CYS:HB2
3:R:7:SER:CB
4:Y:2:ILE:HD12
3:R:163:VAL:O
1:I:183:HIS:ND1
4:S:31:LYS:HE2
3:X:200:HIS:HB3
4:U:50:ASP:OD1
1:C:127:TRP:CG
1:C:44:GLU:OE2
1:B:114:SER:OG
1:G:252:ILE:HD11
3:R:197:ASN:OD1
1:I:317:ALA:HB2
4:O:177:SER:CB
1:I:171:THR:HG23
3:T:100(C):PHE:CE1
1:H:193:THR:O
1:F:160:ASP:N
3:T:31:THR:HA
3:N:53:ILE:HG12
4:U:75:ILE:HA
4:M:106:ILE:HD11
1:D:292:LEU:HD22
3:X:31:THR:OG1
1:G:240:TRP:CZ3
1:E:86:TYR:CE2
4:Y:73:PHE:HD2
1:C:274:LEU:N
4:W:11:LEU:HD23
4:M:124:GLN:HB2
4:S:98:PHE:CE1
4:U:136:LEU:HG
4:Q:113:PRO:HD2
1:E:78:ARG:NH2
1:B:196:GLN:OE1
4:O:199:GLN:N
1:F:168:TYR:CE1
4:Y:71:PHE:CD2
3:J:100(C):PHE:CD1
1:E:57:PRO:HD3
4:U:35:TRP:CH2
3:R:21:SER:H
4:Y:90:GLN:NE2
3:R:164:HIS:ND1
1:I:195:TYR:OH
4:S:51:ALA:HB3
3:X:205:THR:OG1
4:U:91:TYR:OH
1:C:154:LEU:HD11
1:C:45:LYS:N
1:B:114:SER:O
Interatomic
distance (Å)
1.97
2.49
1.98
2.46
2.15
2.51
2.15
2.47
1.98
1.96
2.15
1.98
1.98
2.32
2.50
2.51
1.81
2.47
1.78
2.51
2.51
1.97
1.83
2.48
2.16
2.84
2.51
2.51
2.49
1.77
2.51
2.24
2.31
2.49
2.38
1.98
2.16
2.29
2.51
2.50
2.35
4HG4
Clash
overlap (Å)
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.46
0.45
0.45
0.45
0.45
Page 40
Atom-1
Atom-2
3:R:155:ASN:HB2
4:Y:90:GLN:NE2
1:I:48:ASN:HD21
4:U:113:PRO:O
1:I:120:ILE:O
1:G:105:TYR:O
3:T:127:SER:O
3:V:39:GLN:HE22
1:I:51:LEU:HA
4:Q:78:LEU:HD23
3:X:67:VAL:HA
4:O:20:THR:HG22
1:G:116(A):HIS:HB3
1:A:70:LEU:HA
1:B:263(A):GLY:O
3:T:198:VAL:HG22
1:H:58:PRO:HB3
1:H:313:LYS:O
1:I:186:ASN:OD1
1:F:52:CYS:HB2
4:K:4:LEU:HG
1:E:37:THR:O
1:E:298:HIS:CG
4:M:119:PRO:HB3
3:Z:121:VAL:O
1:I:158:GLY:HA2
3:Z:32:HIS:ND1
4:W:6:GLN:HE21
4:W:35:TRP:CE2
3:X:93:ALA:HB1
1:A:313:LYS:O
4:Q:65:SER:OG
1:B:295:HIS:CD2
1:B:295:HIS:HD2
1:B:277:CYS:HB2
1:I:159:SER:N
3:V:66:ARG:HH11
3:L:16:SER:OG
1:D:155:THR:HG21
1:B:152:VAL:HG12
3:Z:141:LEU:HA
3:R:159:LEU:H
4:Y:91:TYR:O
1:I:287:ALA:HB3
4:U:115:VAL:HG23
1:I:121:LEU:HD23
1:G:109:LYS:HG3
3:T:127:SER:OG
4:W:38:GLN:HE22
1:I:282:GLN:HE22
4:Q:79:GLN:N
3:X:81:GLU:O
4:O:74:THR:HG23
1:G:262:LYS:H
1:A:70:LEU:HD23
1:B:265:SER:N
3:T:207:VAL:HB
1:H:86:TYR:CE2
1:H:314:LEU:HD23
1:I:219:THR:HA
1:F:279:THR:HG22
4:K:23:CYS:SG
1:E:38:HIS:ND1
1:E:299:PRO:HD2
4:M:209:PHE:CE2
3:Z:123:PRO:HD3
3:Z:96:ILE:HG23
3:Z:94:ARG:NH1
4:W:35:TRP:HZ3
4:W:73:PHE:HB2
3:X:100(C):PHE:HB3
1:A:314:LEU:HD23
4:Q:66:GLY:N
1:B:297:VAL:HG23
1:B:297:VAL:HG23
1:B:278:GLU:H
3:Z:96:ILE:HD13
3:V:66:ARG:HB3
3:L:17:SER:N
3:P:54:PHE:HZ
1:B:154:LEU:HD13
3:Z:179:SER:HA
Interatomic
distance (Å)
1.81
2.49
1.80
2.16
2.15
2.16
2.22
1.64
1.81
2.30
2.16
1.99
1.81
1.67
2.50
1.97
2.52
2.15
2.15
1.98
2.56
2.49
2.51
2.51
2.17
1.99
2.65
1.65
2.52
1.97
2.17
2.50
2.50
1.82
1.56
2.32
1.82
2.50
1.81
1.97
1.98
4HG4
Clash
overlap (Å)
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
Page 41
Atom-1
Atom-2
3:L:20:VAL:HG22
4:M:150:VAL:HB
3:J:37:VAL:CG1
3:V:47:TRP:CE3
1:B:121:LEU:HD21
1:E:268:MET:HE1
1:I:43:LEU:HB2
4:M:189:HIS:HB2
3:Z:145:TYR:OH
3:V:16:SER:HB2
1:B:298:HIS:HE1
3:V:96:ILE:HG22
1:H:47:HIS:HA
1:H:56:ILE:HA
1:D:204:VAL:HG13
4:S:2:ILE:HD12
3:T:122:PHE:CD1
3:N:6:GLU:OE1
4:O:4:LEU:HD23
4:K:35:TRP:HD1
4:S:91:TYR:HD1
4:Q:140:TYR:CE2
4:U:186:TYR:HA
1:A:21:ASN:N
4:S:187:GLU:HA
3:X:143:LYS:NZ
1:D:56:ILE:HA
3:T:152:VAL:HG11
3:J:94:ARG:HB3
3:N:201:LYS:O
1:B:117:LYS:HD2
3:L:43:GLN:HB3
1:H:137:ARG:HE
4:S:166:GLN:HB2
3:P:160:THR:OG1
1:A:37:THR:HG1
4:O:208:SER:OG
3:R:146:PHE:HA
1:I:44:GLU:OE2
3:J:92:CYS:SG
1:H:20:ASN:OD1
3:L:80:MET:HE3
4:M:192:TYR:CD1
3:J:45:LEU:HD22
4:W:96:ILE:HB
1:B:167:SER:O
1:E:282:GLN:HG3
1:I:314:LEU:HB2
4:M:192:TYR:OH
3:Z:148:GLU:HG3
3:V:17:SER:H
1:B:300:LEU:HD12
3:V:100(A):GLY:HA3
1:H:287:ALA:O
1:H:57:PRO:HD3
1:D:245:PHE:CE1
4:S:90:GLN:NE2
4:U:123:GLU:HG3
3:N:105:GLN:N
4:O:4:LEU:HA
4:K:48:ILE:HG12
4:S:92:ASP:H
4:Q:141:PRO:HG3
4:U:192:TYR:OH
1:A:21:ASN:OD1
4:S:211:ARG:NH2
3:X:171:GLN:OE1
1:D:57:PRO:HD3
3:T:180:SER:OG
3:J:102:PRO:HD2
3:N:203:SER:N
1:B:256:TYR:CD2
3:L:44:GLY:H
1:H:137:ARG:HB2
4:S:173:TYR:CE1
3:P:161:SER:N
1:A:38:HIS:CE1
4:O:209:PHE:N
3:R:147:PRO:HA
1:I:46:THR:OG1
3:J:93:ALA:N
1:H:22:SER:HB3
Interatomic
distance (Å)
1.99
2.52
2.46
2.51
2.17
1.98
1.99
2.17
2.17
1.60
1.82
1.98
2.17
1.71
2.52
2.31
2.52
2.50
1.80
1.83
1.64
2.52
2.17
2.43
2.33
2.28
1.82
2.17
1.99
2.50
2.52
1.45
1.38
2.51
2.51
2.35
2.48
1.79
2.35
2.90
2.18
4HG4
Clash
overlap (Å)
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.45
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
Page 42
Atom-1
Atom-2
1:D:70:LEU:HD23
3:L:163:VAL:HG12
3:P:35:THR:HG22
1:F:90:LYS:HA
1:C:295:HIS:CE1
4:K:2:ILE:HD11
4:U:12:SER:HB3
1:G:136:SER:OG
4:U:129:THR:HG22
1:E:270:THR:OG1
1:B:37:THR:C
1:B:204:VAL:HG22
3:J:33:VAL:HB
1:F:42:ILE:HG13
3:P:67:VAL:HB
1:D:220:ARG:HB2
4:Y:50:ASP:O
3:N:184:VAL:HG21
3:T:59:TYR:HE1
4:O:47:LEU:HA
3:R:166:PHE:CE2
3:L:30:ILE:HD12
1:I:58:PRO:HB2
4:S:31:LYS:HB3
3:L:47:TRP:CD2
3:X:147:PRO:HD2
4:M:136:LEU:HB2
1:C:58:PRO:HD2
3:P:50:GLY:HA3
4:Y:19:VAL:HG23
1:D:295:HIS:CD2
3:J:13:LYS:O
4:Q:108:ARG:HB2
1:I:206:THR:HG22
3:L:119:PRO:HA
4:O:148:TRP:O
3:Z:67:VAL:HA
3:L:204:ASN:O
4:O:142:ARG:HB3
3:R:35:THR:HG22
3:R:155:ASN:HB3
1:D:70:LEU:HA
3:L:182:VAL:CG1
3:P:93:ALA:O
1:F:270:THR:O
1:C:301:THR:HG21
4:K:90:GLN:NE2
4:U:107:LYS:HG3
1:G:137:ARG:N
4:U:182:SER:HA
1:E:271:GLU:N
1:B:38:HIS:HD1
1:B:245:PHE:CD1
3:J:95:GLY:O
1:F:314:LEU:O
3:P:82:LEU:HD12
1:D:227:GLY:O
4:Y:52:SER:N
3:N:194:TYR:CZ
3:T:69:ILE:HG13
4:O:47:LEU:HD23
4:S:176:SER:HB2
3:L:53:ILE:HD12
1:I:59:LEU:H
4:S:31:LYS:HE2
4:M:96:ILE:HB
3:X:202:PRO:CG
4:M:175:LEU:HB3
1:C:274:LEU:HD22
3:P:100:TYR:CE1
4:Y:75:ILE:HB
1:D:308:TYR:HA
3:J:16:SER:OG
4:Q:108:ARG:HE
1:I:243:ILE:HG13
3:L:144:ASP:O
4:O:155:GLN:HB2
3:Z:81:GLU:O
3:L:204:ASN:ND2
4:O:173:TYR:CD2
3:R:93:ALA:O
3:R:158:ALA:HB3
Interatomic
distance (Å)
1.80
2.46
2.18
2.17
2.52
2.32
1.99
2.51
2.00
2.51
2.19
2.51
2.18
2.17
1.99
2.17
2.46
2.53
1.83
1.78
2.53
1.99
1.58
1.64
2.53
2.48
1.99
2.00
2.53
1.99
2.52
2.31
1.68
2.00
2.18
2.17
2.18
2.51
2.53
2.17
2.00
4HG4
Clash
overlap (Å)
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.44
0.43
0.43
0.43
Page 43
Atom-1
Atom-2
1:G:148:PHE:HB2
4:M:20:THR:HG22
4:W:4:LEU:HB2
1:H:236:LEU:HA
4:O:112:ALA:HA
1:D:298:HIS:HE1
1:H:298:HIS:HE1
3:Z:171:GLN:HE22
3:R:124:LEU:HD22
3:J:10:GLU:HB2
1:C:268:MET:HE1
3:Z:200:HIS:NE2
3:Z:116:THR:HA
3:P:66:ARG:NH1
3:T:13:LYS:NZ
3:P:47:TRP:CD2
3:L:83:THR:OG1
1:G:223:VAL:O
1:B:214:THR:HA
1:C:26:VAL:HG21
4:K:61:ARG:HG2
4:U:29:ILE:HD11
4:U:111:ALA:HB3
1:A:164:ALA:O
3:X:17:SER:HA
4:S:39:LYS:HE2
1:H:163:VAL:HG22
3:X:145:TYR:OH
1:E:77:ASP:OD2
1:E:176:MET:SD
3:P:170:LEU:O
3:J:38:ARG:HD3
3:X:87:THR:HA
4:U:182:SER:OG
1:H:183:HIS:O
1:G:206:THR:OG1
1:G:279:THR:OG1
1:C:182:VAL:HG12
4:S:77:SER:O
1:C:297:VAL:HB
3:J:31:THR:O
1:G:151:MET:HB2
4:M:74:THR:HG23
4:W:98:PHE:O
1:H:236:LEU:HD23
4:O:113:PRO:HD3
1:D:300:LEU:HD12
1:H:300:LEU:HD12
3:Z:177:SER:HB2
4:S:118:PHE:HB3
3:J:12:LYS:HZ3
1:C:282:GLN:HG3
3:Z:202:PRO:HG2
3:Z:146:PHE:HB3
3:P:82(A):THR:O
3:T:113:SER:O
4:Q:96:ILE:HB
3:L:84:SER:N
1:G:225:GLY:N
1:B:215:PRO:HD3
1:C:317:ALA:HB2
4:K:61:ARG:H
4:U:71:PHE:HE2
4:U:139:PHE:HA
1:A:246:GLU:HA
3:X:82(A):THR:HA
4:S:81:GLU:O
1:H:248:THR:HG22
3:X:150:VAL:HG21
1:E:149:ARG:NH2
1:E:257:GLY:HA3
4:Q:160:GLN:NE2
3:J:90:TYR:CE2
3:X:109:VAL:O
4:U:183:LYS:N
1:H:185:PRO:HD3
1:G:207:SER:N
1:G:281:CYS:O
1:C:202:VAL:HG11
4:S:77:SER:OG
1:C:298:HIS:H
3:J:32:HIS:HB2
Interatomic
distance (Å)
2.00
1.98
2.18
1.80
1.81
1.83
1.82
1.83
2.00
1.83
1.98
2.33
2.01
2.52
2.47
2.53
2.50
2.52
1.90
1.99
1.59
1.83
2.00
2.18
2.00
2.18
2.01
2.19
2.44
2.59
2.51
2.54
2.19
2.52
2.18
2.50
2.30
2.00
2.35
1.54
2.19
4HG4
Clash
overlap (Å)
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
Page 44
Atom-1
Atom-2
1:A:169:ASN:O
4:K:7:SER:HA
1:G:177:LEU:HB3
4:M:90:GLN:H
1:I:137:ARG:HB2
4:U:33:LEU:HD22
1:D:157:LYS:HZ1
1:A:141:VAL:HG21
1:G:56:ILE:HA
3:N:75:THR:HB
1:B:131:THR:HG21
1:D:148:PHE:HB2
4:M:2:ILE:HD11
1:D:207:SER:OG
1:F:53:LYS:HD3
1:E:214:THR:HA
4:U:186:TYR:CE1
3:R:92:CYS:O
1:B:163:VAL:HG22
4:U:138:ASN:OD1
4:U:11:LEU:HA
3:X:47:TRP:CD2
3:X:11:VAL:HA
4:M:198:HIS:HB3
1:C:295:HIS:C
4:M:124:GLN:OE1
3:N:126:PRO:HG2
3:P:16:SER:HB2
1:E:126:ARG:HH22
3:R:201:LYS:HA
3:L:87:THR:HG23
1:B:66:ILE:HD12
3:Z:47:TRP:CD2
3:J:96:ILE:HG12
1:G:55:GLY:N
1:D:277:CYS:SG
3:L:139:GLY:HA2
1:F:161:TYR:CZ
4:K:54:VAL:HG11
3:Z:49:GLY:HA3
1:E:277:CYS:SG
1:A:171:THR:HG23
4:K:8:PRO:HA
1:G:258:PHE:HB2
4:M:90:GLN:HG3
1:I:137:ARG:HE
4:U:71:PHE:CG
4:Q:92:ASP:HA
1:A:149:ARG:HH22
1:G:57:PRO:HD3
3:N:77:THR:CB
3:L:98:GLY:HA3
1:D:151:MET:HB2
4:M:93:ASN:HB2
1:D:241:ASP:OD1
1:F:55:GLY:O
1:E:215:PRO:HD3
4:U:192:TYR:HE2
3:R:104:GLY:N
1:B:248:THR:HG22
4:U:138:ASN:N
4:U:11:LEU:HD23
4:Y:96:ILE:HB
3:X:110:THR:O
4:M:201:LEU:HG
1:C:295:HIS:CD2
4:M:131:SER:HB2
3:N:213:PRO:HB3
3:P:17:SER:H
1:E:166:GLY:HA2
3:R:204:ASN:HA
3:L:110:THR:HA
1:B:112:LEU:HD12
3:Z:96:ILE:HB
3:J:97:SER:N
1:G:278:GLU:OE2
1:D:278:GLU:N
3:L:154:TRP:CH2
1:F:249:GLY:HA2
4:K:58:VAL:HG23
3:Z:69:ILE:HD11
1:E:278:GLU:N
Interatomic
distance (Å)
2.19
1.78
2.00
1.49
1.59
2.53
1.82
1.83
1.79
2.48
2.01
2.01
2.00
2.36
2.19
1.66
2.36
2.49
2.00
2.52
1.88
2.54
2.19
2.00
2.92
2.19
2.01
1.59
1.83
2.01
2.01
2.00
14.41
2.34
2.43
2.92
2.54
2.54
2.01
2.01
2.92
4HG4
Clash
overlap (Å)
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.43
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
Page 45
Atom-1
Atom-2
1:E:158:GLY:HA2
4:Q:91:TYR:O
4:K:91:TYR:O
1:E:194:LEU:HB3
3:T:146:PHE:HA
4:S:96:ILE:HG23
1:C:56:ILE:HG22
3:L:32:HIS:ND1
1:G:62:GLY:O
1:A:144:ASN:N
4:Q:6:GLN:HA
1:G:155:THR:HG21
4:W:21:ILE:HD12
4:Q:113:PRO:O
3:Z:66:ARG:NH2
1:A:114:SER:O
1:D:43:LEU:HB2
3:N:39:GLN:C
4:O:170:ASP:OD1
1:B:297:VAL:HB
4:M:183:LYS:O
3:J:34:PHE:O
1:D:182:VAL:HG11
1:D:39:ALA:HA
3:L:46:GLU:OE2
3:N:205:THR:HG22
4:S:193:ALA:HA
3:N:82:LEU:HD12
1:B:159:SER:O
4:U:139:PHE:N
3:R:36:TRP:CE2
3:V:101:ASP:OD1
3:R:29:PHE:CD2
4:S:37:GLN:HB2
1:E:84:TRP:CZ3
3:L:72:ASP:OD2
1:G:115:VAL:HG13
3:Z:13:LYS:HA
3:Z:16:SER:HB2
4:S:139:PHE:N
1:A:18:HIS:ND1
3:R:96:ILE:CG2
4:Q:93:ASN:N
4:K:93:ASN:N
1:E:195:TYR:CD2
3:T:147:PRO:HA
4:S:96:ILE:HD12
1:C:293:PRO:HG3
3:L:94:ARG:NH1
1:G:90:LYS:HG3
1:A:144:ASN:OD1
4:Q:22:THR:O
3:V:54:PHE:HZ
4:W:73:PHE:HD2
4:Q:115:VAL:HG23
3:Z:86:ASP:OD2
1:A:263:ARG:HG3
1:D:314:LEU:HB2
3:N:88:ALA:HB1
4:O:172:THR:HG22
1:B:298:HIS:H
4:M:187:GLU:HG2
3:J:50:GLY:HA2
1:D:213:SER:HB2
1:D:318:THR:HG23
3:L:62:LYS:HD3
3:N:207:VAL:HG23
4:S:208:SER:HB2
3:N:82:LEU:HA
1:B:159:SER:OG
4:U:172:THR:OG1
3:R:80:MET:HB2
4:W:55:LYS:NZ
3:R:73:GLU:HG3
4:S:86:TYR:CE1
1:E:116(A):HIS:HA
3:L:75:THR:OG1
1:G:260:ILE:HG23
3:Z:14:PRO:HD3
3:Z:17:SER:H
4:S:173:TYR:O
1:A:19:ALA:N
Interatomic
distance (Å)
2.48
2.51
2.52
2.54
1.71
1.67
29.80
2.65
2.19
2.52
2.19
1.85
1.84
2.19
2.52
2.19
2.02
2.40
2.19
1.75
2.19
2.20
2.01
2.01
2.19
2.00
2.01
1.83
2.33
2.52
2.54
2.39
2.54
2.54
2.54
2.38
2.02
1.91
1.65
2.48
2.68
4HG4
Clash
overlap (Å)
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
Page 46
Atom-1
Atom-2
1:A:37:THR:HG23
1:H:316:LEU:HD22
1:B:18:HIS:ND1
4:M:134:CYS:HB2
1:H:139:CYS:HB2
4:Y:58:VAL:HA
4:Q:1:ASP:HA
1:I:175:GLN:HB3
4:S:18:ARG:HE
1:E:226:LEU:HD13
1:E:278:GLU:OE1
4:U:6:GLN:HE22
4:S:89:GLN:HG2
4:O:193:ALA:CB
1:H:70:LEU:HD23
3:P:144:ASP:HA
3:J:89:VAL:HG23
3:N:46:GLU:OE2
4:W:49:TYR:CE1
1:C:108:LEU:HB2
1:H:116(C):GLU:O
4:U:139:PHE:CE2
4:U:66:GLY:HA3
4:S:105:GLU:HG3
1:E:72:GLY:O
3:P:13:LYS:NZ
3:N:39:GLN:O
1:C:84:TRP:CZ3
4:U:89:GLN:HB2
3:Z:29:PHE:CE2
1:A:42:ILE:HA
4:O:30:ARG:HG2
1:B:78:ARG:HG3
4:W:104:LEU:HD23
1:B:171:THR:OG1
1:H:90:LYS:HA
3:R:124:LEU:HA
4:M:36:TYR:CE1
1:I:247:SER:OG
3:T:189:LEU:O
1:G:316:LEU:HA
1:A:320:LEU:O
1:H:316:LEU:HA
1:B:19:ALA:N
4:M:148:TRP:CZ2
1:H:146:SER:O
4:Y:59:PRO:HD3
4:Q:95:PRO:HG3
1:I:236:LEU:HD13
4:S:18:ARG:HB2
1:E:226:LEU:HA
1:E:279:THR:N
4:U:87:TYR:HA
4:S:90:GLN:N
4:O:208:SER:HB2
1:H:70:LEU:HA
3:P:175:LEU:HB3
3:J:107:THR:H
3:N:62:LYS:HD3
4:W:53:ASN:HB2
1:C:234:TRP:CE2
1:H:118:VAL:HG23
4:U:174:SER:HA
4:U:71:PHE:CD1
4:S:166:GLN:HE22
1:E:149:ARG:HG2
3:P:114:ALA:O
3:N:88:ALA:HB1
1:C:116(A):HIS:HA
4:U:98:PHE:CD1
3:Z:52(A):ALA:HB1
1:A:292:LEU:HD22
4:O:31:LYS:H
1:B:78:ARG:H
4:W:104:LEU:HA
1:B:171:THR:O
1:H:270:THR:O
3:R:124:LEU:HD23
4:M:46:LEU:HD13
1:I:249:GLY:O
3:T:191:THR:N
1:G:316:LEU:HD22
Interatomic
distance (Å)
2.19
1.76
2.67
2.54
2.20
1.80
2.02
2.01
1.55
1.87
2.52
1.85
2.35
2.50
1.90
2.01
1.84
2.19
2.55
2.55
2.20
2.55
2.55
1.84
2.20
2.51
2.19
2.55
2.55
2.55
2.02
1.85
1.54
1.84
2.29
2.19
1.77
2.55
2.38
2.53
1.91
4HG4
Clash
overlap (Å)
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.42
0.41
0.41
0.41
0.41
0.41
0.41
Page 47
Atom-1
Atom-2
1:G:102:PHE:CZ
1:C:202:VAL:HA
4:O:170:ASP:N
1:E:116(B):PHE:HE1
1:I:18:HIS:HE1
4:S:120:PRO:HD3
1:D:18:HIS:ND1
1:F:320:LEU:HD12
3:R:50:GLY:HA3
4:O:198:HIS:CG
1:E:56:ILE:HG22
4:S:81:GLU:HG2
1:D:293:PRO:HG2
1:G:88:MET:HE3
1:B:184:HIS:HA
4:K:16:GLY:HA2
3:P:177:SER:O
1:I:53:LYS:HB2
4:U:136:LEU:HD21
1:I:313:LYS:O
1:E:251:LEU:HD12
3:N:193:THR:OG1
1:C:157:LYS:NZ
1:A:121:LEU:HA
3:V:96:ILE:O
1:A:136:SER:OG
3:L:122:PHE:CD2
4:O:120:PRO:HG2
1:A:116(B):PHE:CD1
1:E:73:ASN:HA
1:A:43:LEU:HD11
4:U:94:LEU:HD22
3:P:96:ILE:O
3:Z:54:PHE:HB3
4:W:33:LEU:HD21
3:P:13:LYS:O
1:H:78:ARG:HG3
1:G:295:HIS:NE2
3:R:39:GLN:HG3
4:S:11:LEU:HD23
1:F:298:HIS:ND1
1:G:179:ILE:HD13
1:C:247:SER:HB2
4:O:170:ASP:OD1
1:E:260:ILE:HG12
1:I:20:ASN:HB3
4:S:132:VAL:HB
1:D:19:ALA:N
1:F:321:ARG:O
3:R:100:TYR:CZ
4:O:199:GLN:H
1:E:293:PRO:HG3
4:S:81:GLU:H
1:D:294:PHE:CD2
1:G:270:THR:HG21
1:B:185:PRO:HD3
4:K:77:SER:HA
3:P:177:SER:OG
1:I:278:GLU:HG2
4:U:196:VAL:HG13
1:I:314:LEU:HD23
1:E:252:ILE:N
3:N:193:THR:O
4:O:92:ASP:HA
1:A:121:LEU:HD23
3:V:100(A):GLY:N
1:A:137:ARG:N
4:M:124:GLN:HB2
4:O:125:LEU:HD11
1:A:258:PHE:HB3
1:E:74:PRO:HD3
1:A:296:ASN:HB3
4:U:94:LEU:HA
3:P:100(A):GLY:N
3:Z:56:THR:HG23
4:W:88:CYS:HB2
3:P:16:SER:OG
1:H:79:LEU:HG
1:G:308:TYR:HB2
3:R:44:GLY:O
4:S:11:LEU:HA
1:F:300:LEU:HB2
Interatomic
distance (Å)
2.55
2.02
2.49
1.85
1.85
2.02
2.69
2.20
2.55
2.38
29.71
1.71
2.55
2.02
1.80
2.03
2.35
2.02
2.02
2.20
2.35
2.35
2.36
1.72
2.52
2.53
2.55
2.02
2.56
1.89
2.01
1.87
2.54
2.03
2.03
2.29
2.03
2.35
2.20
1.69
2.36
4HG4
Clash
overlap (Å)
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
Page 48
Atom-1
Atom-2
4:M:90:GLN:HB2
4:W:6:GLN:HG3
3:R:6:GLU:OE1
4:U:94:LEU:HD22
4:K:6:GLN:O
1:G:176:MET:O
4:Q:56:THR:O
1:H:147:PHE:HE1
3:R:54:PHE:HB3
1:C:159:SER:OG
3:P:47:TRP:CE3
4:O:35:TRP:CE2
1:E:23:THR:O
4:O:91:TYR:O
3:Z:35:THR:HG22
1:F:158:GLY:O
1:E:146:SER:HB3
4:Y:4:LEU:HD22
1:H:106:GLU:H
3:T:114:ALA:HB3
1:B:119:LYS:HA
3:P:101:ASP:HB3
1:A:102:PHE:CZ
3:T:151:THR:OG1
3:T:93:ALA:HB1
4:Y:33:LEU:HD22
1:I:51:LEU:HA
1:C:293:PRO:HG2
3:T:47:TRP:CD2
4:U:1:ASP:HA
1:F:179:ILE:O
3:X:165:THR:HG22
4:W:31:LYS:HE2
3:L:145:TYR:CE1
1:C:206:THR:H
3:X:13:LYS:HA
4:S:133:VAL:HG13
3:P:83:THR:OG1
3:L:112:SER:OG
3:N:116:THR:O
1:H:116:LYS:NZ
4:M:90:GLN:HE21
4:W:88:CYS:SG
3:R:104:GLY:HA3
4:U:96:ILE:HG12
4:K:100:GLN:NE2
1:G:236:LEU:HD22
4:Q:56:THR:OG1
1:H:230:MET:HE3
3:R:56:THR:HG23
1:C:160:ASP:N
4:Q:96:ILE:HB
4:O:73:PHE:HB2
1:E:23:THR:OG1
4:O:93:ASN:N
3:Z:93:ALA:O
1:F:160:ASP:N
1:E:147:PHE:H
4:Y:23:CYS:SG
1:H:106:GLU:CD
3:T:146:PHE:CZ
1:B:256:TYR:CD1
3:P:102:PRO:HD3
1:A:179:ILE:HD13
3:T:199:ASN:HB2
3:T:100(C):PHE:HB3
4:Y:71:PHE:CG
1:I:282:GLN:NE2
1:C:294:PHE:CD2
4:U:96:ILE:HB
4:U:95:PRO:HG3
1:F:254:PRO:HB3
3:X:180:SER:OG
4:W:31:LYS:HB3
3:L:150:VAL:HG13
1:C:209:LEU:HB3
3:X:14:PRO:HD3
4:S:178:THR:HG23
3:P:84:SER:N
3:L:113:SER:N
3:N:116:THR:OG1
1:H:263(A):GLY:HA3
Interatomic
distance (Å)
1.60
2.60
2.20
2.03
2.54
2.21
2.35
1.86
2.01
2.54
2.56
2.55
2.31
2.51
2.21
2.54
1.74
2.61
2.24
2.56
2.53
2.03
2.55
2.20
2.02
2.55
2.36
2.55
2.56
2.02
2.21
2.20
1.91
2.55
1.86
1.97
2.03
2.53
2.54
2.31
2.35
4HG4
Clash
overlap (Å)
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
0.41
Page 49
Atom-1
Atom-2
1:C:206:THR:HG23
4:K:39:LYS:H
1:D:297:VAL:HG23
1:I:20:ASN:HB2
1:D:49:GLY:HA2
3:R:51:PHE:HD1
4:M:151:ASP:OD2
4:U:118:PHE:HA
1:A:18:HIS:HE1
1:G:222:LYS:HD3
3:T:87:THR:HG23
4:Q:58:VAL:HA
1:G:186:ASN:OD1
3:T:196:CYS:O
3:R:125:ALA:HA
4:Y:18:ARG:HE
1:I:90:LYS:HA
1:B:144:ASN:HA
4:S:188:LYS:HB3
1:B:81(A):VAL:HA
3:Z:62:LYS:HB3
1:G:270:THR:OG1
1:D:174:GLU:OE1
3:L:7:SER:HB3
1:A:182:VAL:HA
3:J:70:THR:HB
3:L:146:PHE:HA
4:M:60:SER:O
4:U:126:LYS:HE3
1:B:320:LEU:HG
3:X:35:THR:HG22
1:H:58:PRO:HB2
1:A:174:GLU:OE1
1:B:209:LEU:HD12
3:P:167:PRO:HG2
1:A:194:LEU:HD11
4:K:12:SER:O
1:C:47:HIS:H
1:A:154:LEU:HA
1:H:154:LEU:HA
4:W:27:GLN:O
1:C:209:LEU:HB3
4:K:39:LYS:HG2
1:D:297:VAL:H
1:I:21:ASN:H
1:D:285:LEU:O
3:R:57:SER:HB3
4:M:189:HIS:HB3
4:U:119:PRO:HD3
1:A:20:ASN:HB3
1:G:225:GLY:O
3:T:110:THR:HA
4:Q:59:PRO:HD3
1:G:219:THR:HA
3:T:209:LYS:N
3:R:126:PRO:HD3
4:Y:18:ARG:HB2
1:I:270:THR:O
1:B:145:PRO:HD3
4:S:189:HIS:ND1
1:B:82:PRO:HD2
3:Z:62:LYS:HE3
1:G:271:GLU:N
1:D:263:ARG:NH2
3:L:21:SER:OG
1:A:250:ASN:O
3:J:71:ALA:H
3:L:147:PRO:HA
4:M:63:ARG:NH1
4:U:126:LYS:HB2
1:B:320:LEU:H
3:X:93:ALA:O
1:H:59:LEU:H
1:A:263:ARG:NH2
1:B:210:ASN:H
4:Q:163:VAL:O
3:J:53:ILE:HG12
4:K:14:SER:N
1:C:47:HIS:CD2
1:A:154:LEU:HD12
1:H:154:LEU:HD12
4:W:29:ILE:HG23
Interatomic
distance (Å)
2.04
1.65
1.62
1.67
2.21
1.86
2.21
1.95
1.87
2.21
2.03
1.89
2.21
2.48
1.90
1.69
2.21
1.93
2.37
1.95
1.94
2.55
2.54
2.21
2.21
1.67
1.69
2.53
1.89
1.72
2.22
1.75
2.55
1.85
2.21
2.04
2.48
2.40
1.79
1.90
2.21
4HG4
Clash
overlap (Å)
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
Page 50
Atom-1
Atom-2
4:S:150:VAL:H
3:N:214:LYS:HD2
1:B:62:GLY:O
1:B:150:ASN:OD1
3:J:12:LYS:HA
1:H:293:PRO:HG2
3:T:92:CYS:SG
4:Y:31:LYS:HE2
1:H:175:GLN:O
1:A:283:THR:OG1
1:C:25:LYS:HG2
4:S:123:GLU:HA
4:S:155:GLN:HE22
3:N:215:SER:H
1:B:90:LYS:HG3
1:B:150:ASN:N
3:J:12:LYS:HD3
1:H:294:PHE:CD2
3:T:93:ALA:N
4:Y:51:ALA:HB3
1:H:260:ILE:HG13
1:A:286:GLY:N
1:C:33:ASN:OD1
4:S:126:LYS:HG3
Interatomic
distance (Å)
1.65
1.86
2.21
2.83
1.80
2.56
2.94
2.03
2.22
2.54
2.21
2.03
4HG4
Clash
overlap (Å)
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
0.40
There are no symmetry-related clashes.
5.3
Torsion angles
O
i
5.3.1 Protein backbone O
i
In the following table, the Percentiles column shows the percent Ramachandran outliers of the
chain as a percentile score with respect to all X-ray entries followed by that with respect to entries
of similar resolution.
The Analysed column shows the number of residues for which the backbone conformation was
analysed, and the total number of residues.
Mol Chain
Analysed
1
A
321/327 (98%)
1
B
1
Favoured Allowed Outliers Percentiles
292 (91%)
28 (9%)
1 (0%)
46
85
317/327 (97%)
283 (89%)
30 (10%)
4 (1%)
15
59
C
322/327 (98%)
288 (89%)
29 (9%)
5 (2%)
12
54
1
D
322/327 (98%)
293 (91%)
26 (8%)
3 (1%)
21
67
1
E
321/327 (98%)
291 (91%)
26 (8%)
4 (1%)
16
60
1
F
322/327 (98%)
288 (89%)
28 (9%)
6 (2%)
10
50
1
G
322/327 (98%)
285 (88%)
32 (10%)
5 (2%)
12
54
1
H
323/327 (99%)
286 (88%)
34 (10%)
3 (1%)
21
67
1
I
322/327 (98%)
287 (89%)
32 (10%)
3 (1%)
21
67
2
a
169/174 (97%)
143 (85%)
20 (12%)
6 (4%)
4
30
Page 51
Mol Chain
Analysed
2
b
163/174 (94%)
2
c
2
4HG4
Favoured Allowed Outliers Percentiles
135 (83%)
24 (15%)
4 (2%)
7
41
170/174 (98%)
147 (86%)
19 (11%)
4 (2%)
7
43
d
170/174 (98%)
147 (86%)
21 (12%)
2 (1%)
16
60
2
e
170/174 (98%)
154 (91%)
14 (8%)
2 (1%)
16
60
2
f
170/174 (98%)
144 (85%)
22 (13%)
4 (2%)
7
43
2
g
170/174 (98%)
148 (87%)
20 (12%)
2 (1%)
16
60
2
h
163/174 (94%)
143 (88%)
15 (9%)
5 (3%)
5
34
2
i
170/174 (98%)
144 (85%)
21 (12%)
5 (3%)
6
36
3
J
113/223 (51%)
80 (71%)
26 (23%)
7 (6%)
2
14
3
L
208/223 (93%)
186 (89%)
13 (6%)
9 (4%)
3
25
3
N
221/223 (99%)
200 (90%)
14 (6%)
7 (3%)
5
33
3
P
155/223 (70%)
134 (86%)
12 (8%)
9 (6%)
2
17
3
R
210/223 (94%)
185 (88%)
18 (9%)
7 (3%)
5
32
3
T
209/223 (94%)
184 (88%)
19 (9%)
6 (3%)
6
36
3
V
115/223 (52%)
106 (92%)
8 (7%)
1 (1%)
21
67
3
X
156/223 (70%)
129 (83%)
19 (12%)
8 (5%)
2
20
3
Z
159/223 (71%)
133 (84%)
16 (10%)
10 (6%)
2
13
4
K
104/214 (49%)
77 (74%)
17 (16%)
10 (10%)
1
5
4
M
212/214 (99%)
191 (90%)
18 (8%)
3 (1%)
14
57
4
O
212/214 (99%)
190 (90%)
18 (8%)
4 (2%)
10
50
4
Q
149/214 (70%)
125 (84%)
20 (13%)
4 (3%)
6
39
4
S
209/214 (98%)
182 (87%)
20 (10%)
7 (3%)
5
32
4
U
209/214 (98%)
177 (85%)
25 (12%)
7 (3%)
5
32
4
W
103/214 (48%)
89 (86%)
10 (10%)
4 (4%)
4
28
4
Y
107/214 (50%)
94 (88%)
9 (8%)
4 (4%)
4
29
4
z
113/214 (53%)
97 (86%)
11 (10%)
5 (4%)
3
24
All
All
7371/8442 (87%)
6457 (88%)
734 (10%)
180 (2%)
7
43
All (180) Ramachandran outliers are listed below:
Mol Chain Res Type
2
1
a
B
66
264
VAL
SER
Page 52
Mol Chain Res Type
2
2
2
2
2
2
2
2
3
4
4
3
3
4
3
4
3
3
3
3
3
3
3
3
3
2
2
2
1
1
2
2
2
2
1
2
2
2
1
1
1
2
c
e
f
f
f
g
h
i
J
K
K
L
L
M
N
O
P
R
R
R
T
T
T
X
Z
a
a
a
B
B
b
b
b
c
D
d
d
e
F
F
G
g
61
146
62
64
146
146
147
146
98
13
51
102
204
96
204
51
147
148
203
204
116
189
203
148
62
67
147
150
134
174
67
146
147
147
297
146
147
147
58
158
159
147
THR
ASP
GLN
GLU
ASP
ASP
GLU
ASP
GLY
ALA
ALA
PRO
ASN
ILE
ASN
ALA
PRO
GLU
SER
ASN
THR
LEU
SER
GLU
LYS
GLY
GLU
ASN
GLY
GLU
GLY
ASP
GLU
GLU
VAL
ASP
GLU
GLU
PRO
GLY
SER
GLU
4HG4
Page 53
Mol Chain Res Type
1
2
1
2
4
4
3
3
3
4
4
4
3
3
3
3
4
4
3
3
4
4
4
3
3
3
4
3
1
2
1
1
1
1
2
1
1
2
1
2
2
3
H
h
I
i
K
K
L
L
L
M
O
O
P
P
P
R
S
S
T
T
U
U
U
X
X
X
Y
Z
A
b
C
E
F
F
f
G
G
h
I
i
i
J
58
146
58
64
3
68
16
116
188
95
96
152
100
116
173
100
138
187
100
190
96
128
143
61
62
63
51
61
174
150
297
186
159
196
147
58
67
103
196
7
147
79
PRO
ASP
PRO
GLU
GLN
GLY
SER
THR
SER
PRO
ILE
ASN
TYR
THR
SER
TYR
ASN
GLU
TYR
GLY
ILE
GLY
GLU
GLN
LYS
PHE
ALA
GLN
GLU
ASN
VAL
ASN
SER
GLN
GLU
PRO
ALA
GLU
GLN
ALA
GLU
TYR
4HG4
Page 54
Mol Chain Res Type
3
3
4
3
4
3
3
4
4
4
4
4
3
3
3
4
2
1
2
1
1
3
3
3
3
4
4
3
3
4
3
4
4
3
3
3
4
2
1
1
2
2
L
L
M
N
O
P
R
S
S
U
U
W
X
X
Z
z
a
C
c
E
F
J
J
J
J
K
K
N
P
S
V
W
Y
Z
Z
Z
z
c
D
H
h
i
144
203
138
100
95
97
113
92
204
92
138
92
100
144
63
92
127
128
63
297
186
16
32
83
100
76
92
172
158
121
100
84
92
100
144
196
96
30
96
196
102
5
ASP
SER
ASN
TYR
PRO
SER
SER
ASP
PRO
ASP
ASN
ASP
TYR
ASP
PHE
ASP
ARG
THR
PHE
VAL
ASN
SER
HIS
THR
TYR
SER
ASP
SER
ALA
SER
TYR
ALA
ASP
TYR
ASP
CYS
ILE
GLN
LEU
GLN
MET
ALA
4HG4
Page 55
Mol Chain Res Type
4
3
3
3
4
4
4
3
4
3
4
2
1
1
1
1
4
3
3
3
4
4
3
3
1
1
1
2
3
3
3
1
1
1
4
4
1
4
3
3
4
4
K
L
N
N
Q
Q
S
T
W
Z
z
a
C
E
G
I
K
L
P
R
S
Y
Z
Z
D
F
H
h
J
P
X
B
C
G
K
Q
E
K
N
P
U
W
67
149
132
214
68
96
114
147
96
148
51
132
310
162
224
158
40
100(A)
172
149
96
96
100(A)
202
158
297
158
91
41
174
202
297
158
158
94
95
158
96
149
14
95
68
SER
PRO
SER
LYS
GLY
ILE
SER
PRO
ILE
GLU
ALA
GLU
LYS
PRO
ASN
GLY
PRO
GLY
SER
PRO
ILE
ILE
GLY
PRO
GLY
VAL
GLY
VAL
PRO
GLY
PRO
VAL
GLY
GLY
LEU
PRO
GLY
ILE
PRO
PRO
PRO
GLY
4HG4
Page 56
4HG4
Mol Chain Res Type
3
4
4
4
4
4
1
3
3
3
X
Y
z
z
Q
U
C
Z
R
N
100(A)
68
68
95
113
68
217
102
147
147
GLY
GLY
GLY
PRO
PRO
GLY
ILE
PRO
PRO
PRO
5.3.2 Protein sidechains O
i
In the following table, the Percentiles column shows the percent sidechain outliers of the chain as a
percentile score with respect to all X-ray entries followed by that with respect to entries of similar
resolution.
The Analysed column shows the number of residues for which the sidechain conformation was
analysed, and the total number of residues.
Mol Chain
Analysed
1
A
285/289 (99%)
1
B
1
Rotameric Outliers Percentiles
236 (83%)
49 (17%)
2
12
282/289 (98%)
228 (81%)
54 (19%)
2
10
C
286/289 (99%)
241 (84%)
45 (16%)
3
15
1
D
286/289 (99%)
239 (84%)
47 (16%)
3
13
1
E
285/289 (99%)
239 (84%)
46 (16%)
3
14
1
F
286/289 (99%)
235 (82%)
51 (18%)
2
11
1
G
286/289 (99%)
241 (84%)
45 (16%)
3
15
1
H
287/289 (99%)
239 (83%)
48 (17%)
3
13
1
I
286/289 (99%)
239 (84%)
47 (16%)
3
13
2
a
148/151 (98%)
128 (86%)
20 (14%)
5
22
2
b
144/151 (95%)
123 (85%)
21 (15%)
4
19
2
c
149/151 (99%)
137 (92%)
12 (8%)
15
51
2
d
149/151 (99%)
137 (92%)
12 (8%)
15
51
2
e
149/151 (99%)
134 (90%)
15 (10%)
9
36
2
f
149/151 (99%)
134 (90%)
15 (10%)
9
36
2
g
149/151 (99%)
136 (91%)
13 (9%)
13
45
Page 57
Mol Chain
Analysed
2
h
145/151 (96%)
2
i
3
Rotameric Outliers Percentiles
130 (90%)
15 (10%)
9
36
149/151 (99%)
135 (91%)
14 (9%)
11
41
J
91/185 (49%)
70 (77%)
21 (23%)
1
4
3
L
176/185 (95%)
142 (81%)
34 (19%)
2
9
3
N
185/185 (100%)
142 (77%)
43 (23%)
1
4
3
P
130/185 (70%)
104 (80%)
26 (20%)
1
8
3
R
177/185 (96%)
136 (77%)
41 (23%)
1
4
3
T
176/185 (95%)
138 (78%)
38 (22%)
1
6
3
V
93/185 (50%)
74 (80%)
19 (20%)
1
7
3
X
136/185 (74%)
106 (78%)
30 (22%)
1
5
3
Z
139/185 (75%)
109 (78%)
30 (22%)
1
6
4
K
93/190 (49%)
67 (72%)
26 (28%)
0
1
4
M
190/190 (100%)
158 (83%)
32 (17%)
2
13
4
O
190/190 (100%)
152 (80%)
38 (20%)
1
8
4
Q
140/190 (74%)
108 (77%)
32 (23%)
1
4
4
S
188/190 (99%)
151 (80%)
37 (20%)
1
8
4
U
188/190 (99%)
141 (75%)
47 (25%)
1
2
4
W
92/190 (48%)
73 (79%)
19 (21%)
1
7
4
Y
96/190 (50%)
76 (79%)
20 (21%)
1
7
4
z
105/190 (55%)
81 (77%)
24 (23%)
1
4
All
All
6485/7335 (88%)
5359 (83%)
1126 (17%)
2
12
All (1126) residues with a non-rotameric sidechain are listed below:
Mol Chain Res Type
1
1
1
1
1
1
1
1
1
1
A
A
A
A
A
A
A
A
A
A
18
21
22
23
28
30
37
43
45
53(A)
HIS
ASN
SER
THR
THR
LEU
THR
LEU
LYS
LEU
4HG4
Page 58
Mol Chain Res Type
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
a
a
a
56
80
81
81(A)
85
101
114
116(C)
118
123
132
133
136
146
154
155
160
174
182
194
197
203
208
213
214
219
226
228
236
263
264
277
283
302
315
316
318
320
323
19
22
26
ILE
LEU
SER
VAL
SER
SER
SER
GLU
VAL
LYS
THR
THR
SER
SER
LEU
THR
ASP
GLU
VAL
LEU
ASN
SER
THR
SER
THR
THR
LEU
SER
LEU
ARG
SER
CYS
THR
ILE
VAL
LEU
THR
LEU
VAL
ASP
TYR
HIS
4HG4
Page 59
Mol Chain Res Type
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
a
a
a
a
a
a
a
a
a
a
a
a
a
a
a
a
a
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
29
39
58
59
61
64
71
72
83
121
130
145
148
151
156
164
171
18
22
23
28
30
43
45
51
53(A)
56
78
80
81(A)
85
101
104
108
109
111
114
116(C)
118
123
144
146
ASP
GLU
LYS
MET
THR
GLU
SER
ASN
LYS
LYS
VAL
ASP
CYS
SER
THR
GLU
ASN
HIS
SER
THR
THR
LEU
LEU
LYS
LEU
LEU
ILE
ARG
LEU
VAL
SER
SER
ASP
LEU
LYS
LEU
SER
GLU
VAL
LYS
ASN
SER
4HG4
Page 60
Mol Chain Res Type
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
2
2
2
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
b
b
b
b
b
b
b
b
b
b
b
b
b
154
155
160
171
174
182
194
197
198
203
208
213
214
219
226
236
264
277
279
283
297
301
302
309
315
316
318
320
323
2
19
25
26
29
39
56
66
71
72
74
83
121
LEU
THR
ASP
THR
GLU
VAL
LEU
ASN
VAL
SER
THR
SER
THR
THR
LEU
LEU
SER
CYS
THR
THR
VAL
THR
ILE
VAL
VAL
LEU
THR
LEU
VAL
LEU
ASP
HIS
HIS
ASP
GLU
ILE
VAL
SER
ASN
GLU
LYS
LYS
4HG4
Page 61
Mol Chain Res Type
2
2
2
2
2
2
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
b
b
b
b
b
b
b
b
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
C
145
148
150
151
153
156
164
168
23
25
30
32
54
56
63
65
80
81(A)
96
101
116(B)
125
133
146
154
155
159
182
187
194
197
203
206
208
209
214
219
226
233
236
273
277
ASP
CYS
ASN
SER
LYS
THR
GLU
LEU
THR
LYS
LEU
ARG
ASN
ILE
ASP
SER
LEU
VAL
LEU
SER
PHE
ASP
THR
SER
LEU
THR
SER
VAL
ASP
LEU
ASN
SER
THR
THR
LEU
THR
THR
LEU
SER
LEU
THR
CYS
4HG4
Page 62
Mol Chain Res Type
1
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
C
C
C
C
C
C
C
C
C
C
C
c
c
c
c
c
c
c
c
c
c
c
c
D
D
D
D
D
D
D
D
D
D
D
D
D
D
D
D
D
D
D
278
283
285
295
307
311
312
315
316
320
323
19
26
59
61
64
66
71
72
73
113
148
164
21
22
23
25
29
30
32
45
54
56
63
65
80
81(A)
101
116(B)
133
136
146
GLU
THR
LEU
HIS
ARG
SER
GLU
VAL
LEU
LEU
VAL
ASP
HIS
MET
THR
GLU
VAL
SER
ASN
LEU
SER
CYS
GLU
ASN
SER
THR
LYS
ILE
LEU
ARG
LYS
ASN
ILE
ASP
SER
LEU
VAL
SER
PHE
THR
SER
SER
4HG4
Page 63
Mol Chain Res Type
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
2
2
1
1
D
D
D
D
D
D
D
D
D
D
D
D
D
D
D
D
D
D
D
D
D
D
D
D
D
D
D
D
d
d
d
d
d
d
d
d
d
d
d
d
E
E
154
155
163
187
197
206
208
214
219
236
239
242
265
273
277
278
279
291
295
301
307
309
311
312
315
316
320
323
19
26
59
63
66
69
73
74
80
113
148
164
12
18
LEU
THR
VAL
ASP
ASN
THR
THR
THR
THR
LEU
MET
THR
SER
THR
CYS
GLU
THR
THR
HIS
THR
ARG
VAL
SER
GLU
VAL
LEU
LEU
VAL
ASP
HIS
MET
PHE
VAL
GLU
LEU
GLU
LEU
SER
CYS
GLU
GLN
HIS
4HG4
Page 64
Mol Chain Res Type
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
E
E
E
E
E
E
E
E
E
E
E
E
E
E
E
E
E
E
E
E
E
E
E
E
E
E
E
E
E
E
E
E
E
E
E
E
E
E
E
E
E
E
30
32
33
54
56
63
65
80
81(A)
96
101
111
113
116(B)
133
136
146
154
155
163
187
194
203
206
208
209
213
214
219
230
236
242
265
273
277
278
291
295
307
309
315
316
LEU
ARG
ASN
ASN
ILE
ASP
SER
LEU
VAL
LEU
SER
LEU
SER
PHE
THR
SER
SER
LEU
THR
VAL
ASP
LEU
SER
THR
THR
LEU
SER
THR
THR
MET
LEU
THR
SER
THR
CYS
GLU
THR
HIS
ARG
VAL
VAL
LEU
4HG4
Page 65
Mol Chain Res Type
1
1
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
E
E
e
e
e
e
e
e
e
e
e
e
e
e
e
e
e
F
F
F
F
F
F
F
F
F
F
F
F
F
F
F
F
F
F
F
F
F
F
F
F
F
320
323
19
32
59
64
66
69
71
72
73
74
84
113
147
148
164
22
30
32
43
45
53(A)
65
78
81(A)
89
101
102
114
116(B)
132
133
137
142
146
154
155
159
189
194
197
LEU
VAL
ASP
SER
MET
GLU
VAL
GLU
SER
ASN
LEU
GLU
MET
SER
GLU
CYS
GLU
SER
LEU
ARG
LEU
LYS
LEU
SER
ARG
VAL
GLU
SER
PHE
SER
PHE
THR
THR
ARG
SER
SER
LEU
THR
SER
THR
LEU
ASN
4HG4
Page 66
Mol Chain Res Type
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
1
F
F
F
F
F
F
F
F
F
F
F
F
F
F
F
F
F
F
F
F
F
F
F
F
F
F
f
f
f
f
f
f
f
f
f
f
f
f
f
f
f
G
198
203
208
210
212
213
214
217
219
226
236
242
261
265
273
274
275
279
290
297
301
309
315
316
320
326
19
26
59
60
64
66
71
72
73
74
84
113
127
148
164
12
VAL
SER
THR
ASN
ARG
SER
THR
ILE
THR
LEU
LEU
THR
SER
SER
THR
LEU
GLU
THR
THR
VAL
THR
VAL
VAL
LEU
LEU
ILE
ASP
HIS
MET
ASN
GLU
VAL
SER
ASN
LEU
GLU
MET
SER
ARG
CYS
GLU
GLN
4HG4
Page 67
Mol Chain Res Type
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
G
G
G
G
G
G
G
G
G
G
G
G
G
G
G
G
G
G
G
G
G
G
G
G
G
G
G
G
G
G
G
G
G
G
G
G
G
G
G
G
G
G
13
25
30
32
43
53(A)
65
81(A)
89
101
114
116(B)
132
133
137
142
146
155
189
194
197
208
210
212
213
214
217
219
226
236
270
273
274
275
279
297
301
307
309
315
316
320
ILE
LYS
LEU
ARG
LEU
LEU
SER
VAL
GLU
SER
SER
PHE
THR
THR
ARG
SER
SER
THR
THR
LEU
ASN
THR
ASN
ARG
SER
THR
ILE
THR
LEU
LEU
THR
THR
LEU
GLU
THR
VAL
THR
ARG
VAL
VAL
LEU
LEU
4HG4
Page 68
Mol Chain Res Type
1
1
2
2
2
2
2
2
2
2
2
2
2
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
G
G
g
g
g
g
g
g
g
g
g
g
g
g
g
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
323
326
19
26
59
61
62
66
69
72
73
80
147
148
164
13
30
32
53(A)
65
81(A)
89
97
101
102
114
132
133
137
142
146
154
155
159
182
187
189
194
197
203
208
210
VAL
ILE
ASP
HIS
MET
THR
GLN
VAL
GLU
ASN
LEU
LEU
GLU
CYS
GLU
ILE
LEU
ARG
LEU
SER
VAL
GLU
CYS
SER
PHE
SER
THR
THR
ARG
SER
SER
LEU
THR
SER
VAL
ASP
THR
LEU
ASN
SER
THR
ASN
4HG4
Page 69
Mol Chain Res Type
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
1
1
1
1
1
1
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
H
h
h
h
h
h
h
h
h
h
h
h
h
h
h
h
I
I
I
I
I
I
213
214
217
219
236
261
265
273
274
279
291
297
301
307
309
315
316
320
323
326
327
19
21
26
32
49
59
66
69
72
73
74
113
127
151
164
11
18
29
30
32
48
SER
THR
ILE
THR
LEU
SER
SER
THR
LEU
THR
THR
VAL
THR
ARG
VAL
VAL
LEU
LEU
VAL
ILE
GLU
ASP
TRP
HIS
SER
THR
MET
VAL
GLU
ASN
LEU
GLU
SER
ARG
SER
GLU
ASP
HIS
ILE
LEU
ARG
ASN
4HG4
Page 70
Mol Chain Res Type
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
I
I
I
I
I
I
I
I
I
I
I
I
I
I
I
I
I
I
I
I
I
I
I
I
I
I
I
I
I
I
I
I
I
I
I
I
I
I
I
I
I
i
53(A)
65
81(A)
89
101
102
114
132
133
137
146
155
187
189
194
197
203
207
208
210
212
214
217
219
226
236
261
264
265
270
273
274
275
279
297
301
307
316
320
323
326
19
LEU
SER
VAL
GLU
SER
PHE
SER
THR
THR
ARG
SER
THR
ASP
THR
LEU
ASN
SER
SER
THR
ASN
ARG
THR
ILE
THR
LEU
LEU
SER
SER
SER
THR
THR
LEU
GLU
THR
VAL
THR
ARG
LEU
LEU
VAL
ILE
ASP
4HG4
Page 71
Mol Chain Res Type
2
2
2
2
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
i
i
i
i
i
i
i
i
i
i
i
i
i
J
J
J
J
J
J
J
J
J
J
J
J
J
J
J
J
J
J
J
J
J
K
K
K
K
K
K
K
K
26
27
56
59
64
66
73
74
80
127
147
148
164
3
4
5
6
10
12
21
23
32
38
48
70
72
74
79
80
85
94
97
100(B)
101
1
4
5
7
18
19
20
24
HIS
SER
ILE
MET
GLU
VAL
LEU
GLU
LEU
ARG
GLU
CYS
GLU
GLN
LEU
VAL
GLU
GLU
LYS
SER
LYS
HIS
ARG
VAL
THR
ASP
SER
TYR
MET
GLU
ARG
SER
TRP
ASP
ASP
LEU
THR
SER
ARG
VAL
THR
GLN
4HG4
Page 72
Mol Chain Res Type
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
K
K
K
K
K
K
K
K
K
K
K
K
K
K
K
K
K
K
L
L
L
L
L
L
L
L
L
L
L
L
L
L
L
L
L
L
L
L
L
L
L
L
29
39
42
45
48
55
61
63
65
69
70
78
79
85
90
97
103
104
4
17
28
43
57
74
75
76
83
85
97
107
110
116
117
138
151
164
169
170
172
173
177
178
ILE
LYS
LYS
ASN
ILE
LYS
ARG
ARG
SER
THR
ASP
LEU
GLN
THR
GLN
THR
ARG
LEU
LEU
SER
THR
GLN
SER
SER
THR
SER
THR
GLU
SER
THR
THR
THR
LYS
LEU
THR
HIS
VAL
LEU
SER
SER
SER
LEU
4HG4
Page 73
Mol Chain Res Type
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
L
L
L
L
L
L
L
L
L
L
M
M
M
M
M
M
M
M
M
M
M
M
M
M
M
M
M
M
M
M
M
M
M
M
M
M
M
M
M
M
M
M
179
182
183
186
191
195
197
198
205
210
3
5
7
22
26
33
52
63
65
69
72
77
78
83
90
94
97
104
105
107
110
117
150
155
181
182
202
206
207
208
213
214
SER
VAL
THR
SER
THR
ILE
ASN
VAL
THR
ARG
GLN
THR
SER
THR
SER
LEU
SER
ARG
SER
THR
THR
SER
LEU
ILE
GLN
LEU
THR
LEU
GLU
LYS
VAL
ILE
VAL
GLN
LEU
SER
SER
THR
LYS
SER
GLU
CYS
4HG4
Page 74
Mol Chain Res Type
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
N
4
11
28
31
43
53
57
62
70
74
75
76
83
85
110
116
117
120
128
130
131
132
138
151
156
167
169
170
173
177
178
179
182
184
186
189
191
195
197
210
214
215
LEU
VAL
THR
THR
GLN
ILE
SER
LYS
THR
SER
THR
SER
THR
GLU
THR
THR
LYS
SER
SER
SER
THR
SER
LEU
THR
SER
PRO
VAL
LEU
SER
SER
LEU
SER
VAL
VAL
SER
LEU
THR
ILE
ASN
ARG
LYS
SER
4HG4
Page 75
Mol Chain Res Type
3
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
3
3
3
N
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
P
P
P
216
3
5
7
11
20
22
26
52
60
63
65
74
76
77
78
81
85
90
91
94
97
104
107
127
132
142
150
155
164
180
182
194
197
201
202
207
208
214
2
6
7
CYS
GLN
THR
SER
LEU
THR
THR
SER
SER
SER
ARG
SER
THR
SER
SER
LEU
GLU
THR
GLN
TYR
LEU
THR
LEU
LYS
SER
VAL
ARG
VAL
GLN
THR
THR
SER
CYS
THR
LEU
SER
LYS
SER
CYS
VAL
GLU
SER
4HG4
Page 76
Mol Chain Res Type
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
P
P
P
P
P
P
P
P
P
P
P
P
P
P
P
P
P
P
P
P
P
P
P
Q
Q
Q
Q
Q
Q
Q
Q
Q
Q
Q
Q
Q
Q
Q
Q
Q
Q
Q
11
21
25
28
33
61
66
68
70
75
83
97
110
116
117
156
160
161
169
170
173
177
178
5
11
14
18
19
26
30
52
60
63
65
67
69
74
77
81
85
90
94
VAL
SER
SER
THR
VAL
GLN
ARG
THR
THR
THR
THR
SER
THR
THR
LYS
SER
THR
SER
VAL
LEU
SER
SER
LEU
THR
LEU
SER
ARG
VAL
SER
ARG
SER
SER
ARG
SER
SER
THR
THR
SER
GLU
THR
GLN
LEU
4HG4
Page 77
Mol Chain Res Type
4
4
4
4
4
4
4
4
4
4
4
4
4
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
Q
Q
Q
Q
Q
Q
Q
Q
Q
Q
Q
Q
Q
R
R
R
R
R
R
R
R
R
R
R
R
R
R
R
R
R
R
R
R
R
R
R
R
R
R
R
R
R
109
132
133
135
138
142
166
174
175
176
197
199
201
1
2
6
7
11
17
25
28
33
61
64
66
68
70
75
83
97
110
113
115
116
117
135
140
151
153
154
161
164
THR
VAL
VAL
LEU
ASN
ARG
GLN
SER
LEU
SER
THR
GLN
LEU
GLU
VAL
GLU
SER
VAL
SER
SER
THR
VAL
GLN
GLN
ARG
THR
THR
THR
THR
SER
THR
SER
SER
THR
LYS
THR
CYS
THR
SER
TRP
SER
HIS
4HG4
Page 78
Mol Chain Res Type
3
3
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
R
R
R
R
R
R
R
R
R
R
R
R
S
S
S
S
S
S
S
S
S
S
S
S
S
S
S
S
S
S
S
S
S
S
S
S
S
S
S
S
S
S
169
170
173
179
182
187
189
191
192
196
197
209
5
11
14
18
19
21
26
52
60
61
63
65
74
77
78
81
85
90
94
105
107
109
129
132
133
152
154
155
156
158
VAL
LEU
SER
SER
VAL
SER
LEU
THR
GLN
CYS
ASN
LYS
THR
LEU
SER
ARG
VAL
ILE
SER
SER
SER
ARG
ARG
SER
THR
SER
LEU
GLU
THR
GLN
LEU
GLU
LYS
THR
THR
VAL
VAL
ASN
LEU
GLN
SER
ASN
4HG4
Page 79
Mol Chain Res Type
4
4
4
4
4
4
4
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
S
S
S
S
S
S
S
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
162
168
169
180
188
202
207
2
6
7
11
17
25
28
33
61
66
68
70
75
81
83
97
99
110
115
116
117
127
140
150
153
160
169
172
173
182
183
184
187
192
194
SER
SER
LYS
THR
LYS
SER
LYS
VAL
GLU
SER
VAL
SER
SER
THR
VAL
GLN
ARG
THR
THR
THR
GLU
THR
SER
SER
THR
SER
THR
LYS
SER
CYS
VAL
SER
THR
VAL
SER
SER
VAL
THR
VAL
SER
GLN
TYR
4HG4
Page 80
Mol Chain Res Type
3
3
3
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
T
T
T
U
U
U
U
U
U
U
U
U
U
U
U
U
U
U
U
U
U
U
U
U
U
U
U
U
U
U
U
U
U
U
U
U
U
U
U
U
U
U
198
205
212
5
11
14
18
19
20
26
52
60
61
63
72
74
77
81
83
85
90
94
97
107
109
114
122
123
125
129
131
138
142
145
152
155
156
168
170
172
174
175
VAL
THR
GLU
THR
LEU
SER
ARG
VAL
THR
SER
SER
SER
ARG
ARG
THR
THR
SER
GLU
ILE
THR
GLN
LEU
THR
LYS
THR
SER
ASP
GLU
LEU
THR
SER
ASN
ARG
LYS
ASN
GLN
SER
SER
ASP
THR
SER
LEU
4HG4
Page 81
Mol Chain Res Type
4
4
4
4
4
4
4
4
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
U
U
U
U
U
U
U
U
V
V
V
V
V
V
V
V
V
V
V
V
V
V
V
V
V
V
V
W
W
W
W
W
W
W
W
W
W
W
W
W
W
W
176
182
183
190
201
203
208
210
2
7
11
16
17
21
25
28
33
61
64
66
68
70
75
83
92
97
110
5
11
14
18
19
26
30
52
60
61
63
67
74
77
78
SER
SER
LYS
LYS
LEU
SER
SER
ASN
VAL
SER
VAL
SER
SER
SER
SER
THR
VAL
GLN
GLN
ARG
THR
THR
THR
THR
CYS
SER
THR
THR
LEU
SER
ARG
VAL
SER
ARG
SER
SER
ARG
ARG
SER
THR
SER
LEU
4HG4
Page 82
Mol Chain Res Type
4
4
4
4
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
W
W
W
W
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
Y
Y
Y
Y
Y
Y
Y
Y
81
85
90
94
6
7
10
12
28
31
48
53
62
64
68
70
77
83
85
87
97
111
115
117
142
146
148
150
169
170
171
180
204
207
5
9
11
14
18
19
26
52
GLU
THR
GLN
LEU
GLU
SER
GLU
LYS
THR
THR
VAL
ILE
LYS
GLN
THR
THR
THR
THR
GLU
THR
SER
VAL
SER
LYS
VAL
PHE
GLU
VAL
VAL
LEU
GLN
SER
ASN
VAL
THR
SER
LEU
SER
ARG
VAL
SER
SER
4HG4
Page 83
Mol Chain Res Type
4
4
4
4
4
4
4
4
4
4
4
4
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
Y
Y
Y
Y
Y
Y
Y
Y
Y
Y
Y
Y
Z
Z
Z
Z
Z
Z
Z
Z
Z
Z
Z
Z
Z
Z
Z
Z
Z
Z
Z
Z
Z
Z
Z
Z
Z
Z
Z
Z
Z
Z
60
61
63
65
74
77
78
81
83
90
94
105
4
6
7
10
12
28
31
48
57
62
64
68
70
83
84
87
89
97
111
113
115
117
121
146
150
164
170
171
195
197
SER
ARG
ARG
SER
THR
SER
LEU
GLU
ILE
GLN
LEU
GLU
LEU
GLU
SER
GLU
LYS
THR
THR
VAL
SER
LYS
GLN
THR
THR
THR
SER
THR
VAL
SER
VAL
SER
SER
LYS
VAL
PHE
VAL
HIS
LEU
GLN
ILE
ASN
4HG4
Page 84
4HG4
Mol Chain Res Type
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
z
z
z
z
z
z
z
z
z
z
z
z
z
z
z
z
z
z
z
z
z
z
z
z
5
11
14
18
19
21
26
60
61
63
65
67
69
74
77
78
81
85
90
94
156
158
159
176
THR
LEU
SER
ARG
VAL
ILE
SER
SER
ARG
ARG
SER
SER
THR
THR
SER
LEU
GLU
THR
GLN
LEU
SER
ASN
SER
SER
Some sidechains can be ipped to improve hydrogen bonding and reduce clashes. All (38) such
sidechains are listed below:
Mol Chain Res Type
2
2
1
2
2
1
1
1
2
1
2
1
1
1
a
a
B
b
b
C
C
C
c
D
d
E
E
E
25
171
295
26
171
295
298
325
125
295
114
33
47
129
HIS
ASN
HIS
HIS
ASN
HIS
HIS
GLN
GLN
HIS
ASN
ASN
HIS
GLN
Page 85
4HG4
Mol Chain Res Type
1
2
1
1
2
2
1
2
4
3
4
4
4
3
3
4
4
4
4
3
4
4
4
4
E
e
G
H
h
h
I
i
K
N
O
O
Q
R
R
S
S
S
S
V
W
Y
z
z
295
26
103
295
30
125
295
125
34
171
90
155
90
39
171
24
38
90
155
39
38
90
24
90
HIS
HIS
ASN
HIS
GLN
GLN
HIS
GLN
ASN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
5.3.3 RNA O
i
There are no RNA molecules in this entry.
5.4
Non-standard residues in protein, DNA, RNA chains
O
i
There are no non-standard protein/DNA/RNA residues in this entry.
5.5
Carbohydrates
O
i
24 carbohydrates are modelled in this entry.
In the following table, the Counts columns list the number of bonds (or angles) for which Mogul
statistics could be retrieved, the number of bonds (or angles) that are observed in the model and
the number of bonds (or angles) that are dened in the chemical component dictionary. The Link
column lists molecule types, if any, to which the group is linked. The Z score for a bond length
Page 86
4HG4
(or angle) is the number of standard deviations the observed value is removed from the expected
value. A bond length (or angle) with |Z| > 2 is considered an outlier worth inspection. RMSZ is
the root-mean-square of all Z scores of the bond lengths (or angles).
Mol Type Chain Res Link
Bond lengths
Bond angles
5
5
5
NAG
NAG
NAG
A
A
B
401
402
401
1,5
5
1,5
Counts
14,14,15
14,14,15
14,14,15
RMSZ
0.53
0.59
0.51
#|Z| > 2
0
0
0
Counts
15,19,21
15,19,21
15,19,21
RMSZ
1.35
0.73
1.20
#|Z| > 2
2 (13%)
0
1 (6%)
5
NAG
B
402
5
14,14,15
0.52
0
15,19,21
0.92
1 (6%)
7
7
7
NAG
NAG
BMA
C
C
C
401
402
403
1,7
7
7
14,14,15
14,14,15
11,11,12
0.59
0.50
0.53
0
0
0
15,19,21
15,19,21
14,15,17
1.75
0.97
1.14
2 (13%)
0
1 (7%)
5
5
5
5
5
NAG
NAG
NAG
NAG
NAG
D
D
E
E
F
401
402
402
403
401
1,5
5
1,5
5
1,5
14,14,15
14,14,15
14,14,15
14,14,15
14,14,15
0.48
0.56
0.59
0.55
0.59
0
0
0
0
0
15,19,21
15,19,21
15,19,21
15,19,21
15,19,21
1.13
0.62
1.58
0.95
1.74
2 (13%)
0
3 (20%)
0
1 (6%)
5
NAG
F
402
5
14,14,15
0.39
0
15,19,21
1.24
1 (6%)
7
NAG
G
401
1,7
14,14,15
0.60
0
15,19,21
1.05
1 (6%)
7
NAG
G
402
7
14,14,15
0.52
0
15,19,21
0.94
1 (6%)
7
BMA
G
403
7
11,11,12
0.65
0
14,15,17
1.24
2 (14%)
5
5
5
NAG
NAG
NAG
H
H
H
401
402
403
1,5
5
1,5
14,14,15
14,14,15
14,14,15
0.48
0.54
0.47
0
0
0
15,19,21
15,19,21
15,19,21
0.88
0.93
1.38
1 (6%)
0
1 (6%)
5
NAG
H
404
5
14,14,15
0.50
0
15,19,21
0.81
1 (6%)
5
5
5
5
NAG
NAG
NAG
NAG
H
H
I
I
405
406
401
402
1,5
5
1,5
5
14,14,15
14,14,15
14,14,15
14,14,15
0.45
0.49
0.45
0.46
0
0
0
0
15,19,21
15,19,21
15,19,21
15,19,21
1.19
0.70
0.76
1.24
1 (6%)
0
0
2 (13%)
In the following table, the Chirals column lists the number of chiral outliers, the number of chiral
centers analysed, the number of these observed in the model and the number dened in the chemical
component dictionary. Similar counts are reported in the Torsion and Rings columns. '-' means
no outliers of that kind were identied.
Mol Type Chain Res Link Chirals Torsions Rings
5
5
5
5
NAG
NAG
NAG
NAG
A
A
B
B
401
402
401
402
1,5
5
1,5
5
-
0/6/23/26
0/6/23/26
0/6/23/26
0/6/23/26
0/1/1/1
0/1/1/1
0/1/1/1
0/1/1/1
Page 87
4HG4
7
7
7
5
5
5
5
5
5
7
7
7
5
5
5
5
5
5
5
5
NAG
NAG
BMA
NAG
NAG
NAG
NAG
NAG
NAG
NAG
NAG
BMA
NAG
NAG
NAG
NAG
NAG
NAG
NAG
NAG
C
C
C
D
D
E
E
F
F
G
G
G
H
H
H
H
H
H
I
I
401
402
403
401
402
402
403
401
402
401
402
403
401
402
403
404
405
406
401
402
1,7
7
7
1,5
5
1,5
5
1,5
5
1,7
7
7
1,5
5
1,5
5
1,5
5
1,5
5
-
0/6/23/26
0/6/23/26
0/2/19/22
0/6/23/26
0/6/23/26
0/6/23/26
0/6/23/26
0/6/23/26
0/6/23/26
2/6/23/26
0/6/23/26
0/2/19/22
0/6/23/26
0/6/23/26
0/6/23/26
0/6/23/26
0/6/23/26
0/6/23/26
0/6/23/26
0/6/23/26
0/1/1/1
0/1/1/1
0/1/1/1
0/1/1/1
0/1/1/1
0/1/1/1
0/1/1/1
0/1/1/1
0/1/1/1
0/1/1/1
0/1/1/1
0/1/1/1
0/1/1/1
0/1/1/1
0/1/1/1
0/1/1/1
0/1/1/1
0/1/1/1
0/1/1/1
0/1/1/1
There are no bond length outliers.
Mol Chain Res Type Atoms
7
5
7
7
5
5
5
5
5
5
5
5
5
7
5
7
5
C
F
G
G
H
E
A
D
H
E
I
B
H
G
D
C
I
401
401
402
401
404
402
401
401
401
402
402
402
405
403
401
401
402
NAG
NAG
NAG
NAG
NAG
NAG
NAG
NAG
NAG
NAG
NAG
NAG
NAG
BMA
NAG
NAG
NAG
C2-N2-C7
C2-N2-C7
C2-N2-C7
C2-N2-C7
C2-N2-C7
O7-C7-C8
C2-N2-C7
C4-C3-C2
O5-C5-C6
C1-O5-C5
O5-C5-C6
C1-O5-C5
O5-C5-C6
C1-O5-C5
O5-C5-C6
C3-C4-C5
C1-O5-C5
o
-5.56
-5.35
-3.08
-3.00
-2.36
-2.33
-2.28
-2.22
2.06
2.13
2.13
2.21
2.28
2.33
2.36
2.46
2.58
115.90
116.16
119.08
119.19
120.01
117.78
120.11
107.78
111.81
114.95
111.97
115.06
112.29
115.21
112.46
114.49
115.52
o
123.04
123.04
123.04
123.04
123.04
122.06
123.04
111.23
107.35
112.25
107.35
112.25
107.35
112.25
107.35
110.20
112.25
Page 88
5
7
7
5
5
5
5
B
G
C
F
A
H
E
401
403
403
402
401
403
402
NAG
BMA
BMA
NAG
NAG
NAG
NAG
C1-O5-C5
C1-C2-C3
O5-C5-C6
C1-O5-C5
C1-O5-C5
C3-C4-C5
C2-N2-C7
4HG4
o
2.89
3.09
3.10
3.25
3.42
3.84
4.07
115.92
113.20
114.05
116.37
116.59
116.89
128.27
o
112.25
109.54
107.35
112.25
112.25
110.20
123.04
All (2) torsion outliers are listed below:
Mol Chain Res Type
7
7
G
G
401
401
NAG
NAG
Atoms
O7-C7-N2-C2
C8-C7-N2-C2
There are no ring outliers.
No monomer is involved in short contacts.
5.6
Ligand geometry
O
i
4 ligands are modelled in this entry.
In the following table, the Counts columns list the number of bonds (or angles) for which Mogul
statistics could be retrieved, the number of bonds (or angles) that are observed in the model and
the number of bonds (or angles) that are dened in the chemical component dictionary. The Link
column lists molecule types, if any, to which the group is linked. The Z score for a bond length
(or angle) is the number of standard deviations the observed value is removed from the expected
value. A bond length (or angle) with |Z| > 2 is considered an outlier worth inspection. RMSZ is
the root-mean-square of all Z scores of the bond lengths (or angles).
Mol Type Chain Res Link
Bond lengths
Bond angles
6
NAG
A
403
1
Counts
14,14,15
RMSZ
0.46
#|Z| > 2
0
Counts
15,19,21
RMSZ
1.37
#|Z| > 2
1 (6%)
6
NAG
C
404
1
14,14,15
1.68
2 (14%)
15,19,21
2.83
2 (13%)
6
NAG
E
401
1
14,14,15
0.49
0
15,19,21
1.30
2 (13%)
6
NAG
F
403
1
14,14,15
0.35
0
15,19,21
1.26
1 (6%)
In the following table, the Chirals column lists the number of chiral outliers, the number of chiral
centers analysed, the number of these observed in the model and the number dened in the chemical
component dictionary. Similar counts are reported in the Torsion and Rings columns. '-' means
Page 89
4HG4
no outliers of that kind were identied.
6
6
6
6
NAG
NAG
NAG
NAG
A
C
E
F
403
404
401
403
1
1
1
1
-
0/6/23/26
0/6/23/26
0/6/23/26
0/6/23/26
0/1/1/1
0/1/1/1
0/1/1/1
0/1/1/1
All (2) bond length outliers are listed below:
6
6
C
C
404
404
NAG
NAG
O5-C5
C1-C2
3.39
4.03
1.50
1.58
1.43
1.52
6
6
6
6
6
6
E
C
E
F
A
C
401
404
401
403
403
404
NAG
NAG
NAG
NAG
NAG
NAG
C2-N2-C7
C4-C3-C2
C1-O5-C5
C1-O5-C5
C1-O5-C5
C1-O5-C5
There are no torsion outliers.
There are no ring outliers.
No monomer is involved in short contacts.
5.7
Other polymers
O
i
There are no such residues in this entry.
5.8
Polymer linkage issues
O
There are no chain breaks in this entry.
i
o
-2.51
-2.26
3.08
3.49
3.84
10.28
119.81
107.71
116.16
116.67
117.12
125.29
o
123.04
111.23
112.25
112.25
112.25
112.25
Page 90
6 Fit of model and data
6.1
O
4HG4
i
Protein, DNA and RNA chains
O
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 to
all 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 per
residue. The column labelled `Q< 0.9' lists the number of (and percentage) of residues with an
average occupancy less than 0.9.
Mol Chain
Analysed
1
A
323/327 (98%)
1
B
1
RSRZ>
<
RSRZ>2
OWAB(Å ) Q<0.9
2
#
-0.33
0 100
319/327 (97%)
-0.16
2 (0%) 90
C
324/327 (99%)
-0.24
1
D
324/327 (99%)
1
E
1
100
20, 53, 91, 130
0
84
25, 60, 101, 142
0
2 (0%) 90
84
21, 58, 98, 133
0
-0.18
2 (0%) 90
84
38, 66, 99, 168
0
323/327 (98%)
-0.23
1 (0%) 94
93
45, 68, 97, 125
0
F
324/327 (99%)
-0.05
4 (1%) 81
69
45, 76, 107, 138
0
1
G
324/327 (99%)
0.20
6 (1%) 70
55
46, 82, 124, 162
0
1
H
325/327 (99%)
-0.38
0 100
31, 53, 82, 122
0
1
I
324/327 (99%)
-0.11
1 (0%) 94
93
42, 75, 107, 127
0
2
a
171/174 (98%)
0.00
4 (2%) 64
49
25, 75, 130, 168
0
2
b
167/174 (95%)
0.04
6 (3%) 46
31
24, 79, 138, 179
0
2
c
172/174 (98%)
0.00
3 (1%) 73
60
30, 79, 134, 176
0
2
d
172/174 (98%)
0.35
8 (4%) 35
22
43, 91, 149, 196
0
2
e
172/174 (98%)
-0.03
5 (2%) 55
41
38, 69, 123, 176
0
2
f
172/174 (98%)
-0.00
5 (2%) 55
41
46, 74, 125, 195
0
2
g
172/174 (98%)
0.12
5 (2%) 55
41
43, 81, 145, 169
0
2
h
167/174 (95%)
-0.26
0 100
35, 49, 85, 134
0
2
i
172/174 (98%)
-0.25
2 (1%) 81
69
33, 55, 122, 187
0
3
J
115/223 (51%)
0.72
12 (10%) 8
5
46, 94, 132, 166
0
3
L
212/223 (95%)
-0.32
1 (0%) 91
87
20, 38, 99, 134
0
3
N
223/223 (100%)
-0.36
1 (0%) 93
90
14, 28, 73, 129
0
3
P
161/223 (72%)
0.43
17 (10%) 8
4
52, 90, 147, 172
0
3
R
214/223 (95%)
0.20
8 (3%) 45
30
45, 83, 114, 128
0
3
T
213/223 (95%)
0.80
27 (12%) 5
3
62, 107, 153, 233
0
100
100
Page 91
Mol Chain
Analysed
3
V
117/223 (52%)
3
X
3
RSRZ>
<
RSRZ>2
4HG4
OWAB(Å ) Q<0.9
2
#
1.27
23 (19%) 1
1
66, 122, 174, 221
0
164/223 (73%)
0.18
13 (7%) 15
9
35, 67, 110, 147
0
Z
167/223 (74%)
0.08
10 (5%) 25
14
59, 95, 128, 180
0
4
K
106/214 (49%)
0.52
9 (8%) 13
7
63, 111, 145, 173
0
4
M
214/214 (100%)
-0.20
3 (1%) 78
65
19, 42, 96, 150
0
4
O
214/214 (100%)
-0.49
0 100
16, 30, 52, 70
0
4
Q
157/214 (73%)
0.36
19 (12%) 6
3
49, 90, 134, 161
0
4
S
211/214 (98%)
0.02
4 (1%) 70
55
52, 77, 123, 185
0
4
U
211/214 (98%)
0.50
10 (4%) 35
22
66, 104, 141, 162
0
4
W
105/214 (49%)
0.07
1 (0%) 84
75
57, 88, 125, 148
0
4
Y
109/214 (50%)
-0.40
0 100
36, 51, 76, 98
0
4
z
119/214 (55%)
0.50
6 (5%) 32
61, 98, 140, 161
0
All
All
7479/8442 (88%)
0.00
220 (2%) 55
14, 70, 129, 233
0
All (220) RSRZ outliers are listed below:
Mol Chain Res Type RSRZ
4
3
3
3
3
1
3
3
3
4
3
4
3
4
4
3
3
3
3
3
3
Q
T
T
T
V
D
J
J
T
S
T
Q
P
Q
K
Z
X
T
V
V
T
134
185
180
183
48
9
105
90
82
154
140
113
142
135
80
141
199
184
82
82(A)
186
CYS
PRO
SER
THR
VAL
PRO
GLN
TYR
LEU
LEU
CYS
PRO
VAL
LEU
PRO
LEU
ASN
VAL
LEU
THR
SER
7.5
6.6
6.5
6.0
5.7
5.6
5.6
5.3
5.3
5.1
4.8
4.6
4.5
4.5
4.5
4.3
4.3
4.3
4.3
4.2
4.2
100
100
19
41
Page 92
3
3
3
4
2
3
3
2
1
3
4
2
3
3
2
3
3
3
2
2
2
1
3
3
2
3
4
2
3
3
2
2
2
2
4
4
3
3
3
4
3
3
J
P
V
Q
f
X
V
d
G
T
Q
d
X
X
f
V
V
T
d
c
g
F
P
V
e
V
Q
b
X
X
b
d
e
e
K
z
T
T
T
Q
V
Z
34
180
8
137
59
174
45
27
144
150
200
33
141
172
65
49
41
136
26
65
32
325
119
80
61
75
160
65
179
170
27
65
63
62
42
62
138
145
80
203
81
121
PHE
SER
GLY
ASN
MET
GLY
LEU
SER
ASN
VAL
GLY
GLY
LEU
SER
ALA
GLY
PRO
ALA
HIS
ALA
SER
GLN
PRO
MET
THR
THR
GLN
ALA
SER
LEU
SER
ALA
PHE
GLN
LYS
PHE
LEU
TYR
MET
SER
GLU
VAL
4.1
4.1
4.1
4.1
4.0
4.0
4.0
3.8
3.8
3.8
3.8
3.8
3.7
3.7
3.7
3.7
3.7
3.6
3.6
3.6
3.6
3.5
3.5
3.5
3.5
3.5
3.5
3.5
3.5
3.5
3.4
3.4
3.4
3.4
3.4
3.3
3.3
3.3
3.2
3.2
3.2
3.2
4HG4
Page 93
3
1
3
1
2
3
2
3
4
4
3
4
3
4
3
3
3
3
2
4
3
4
4
4
3
3
3
4
3
4
3
3
3
2
1
3
2
3
4
3
3
3
T
F
V
E
f
P
a
V
U
K
P
U
X
U
J
R
X
T
c
Q
T
z
U
Q
T
V
T
U
J
Q
J
R
R
d
G
J
g
R
K
P
T
P
141
288
7
325
63
145
33
42
67
41
146
63
142
134
104
181
171
211
60
136
137
178
135
114
189
86
181
116
103
139
41
183
174
64
55
95
35
125
45
160
155
181
LEU
ILE
SER
GLN
PHE
TYR
GLY
GLY
SER
GLY
PHE
ARG
VAL
CYS
GLY
VAL
GLN
VAL
ASN
LEU
ALA
THR
LEU
SER
LEU
ASP
VAL
PHE
TRP
PHE
PRO
THR
GLY
GLU
GLY
GLY
ALA
ALA
ASN
THR
ASN
VAL
3.2
3.2
3.2
3.2
3.1
3.1
3.1
3.1
3.1
3.1
3.0
3.0
3.0
3.0
3.0
3.0
3.0
2.9
2.9
2.9
2.9
2.9
2.9
2.8
2.8
2.8
2.8
2.8
2.8
2.8
2.8
2.7
2.7
2.7
2.7
2.7
2.7
2.7
2.7
2.7
2.7
2.7
4HG4
Page 94
4
4
4
4
2
3
3
1
4
2
3
3
3
2
3
3
4
3
3
1
3
3
1
4
3
3
1
2
4
2
4
3
3
3
4
4
4
2
3
1
4
3
Q
Q
Q
Q
i
P
P
G
M
g
Z
X
V
g
R
Z
S
P
X
B
V
T
G
S
T
X
C
g
U
i
z
Z
P
T
U
K
z
e
Z
C
K
J
110
133
199
80
65
173
159
326
119
29
179
120
63
168
145
198
135
177
180
205
27
154
137
153
18
150
276
62
12
59
47
144
161
68
51
36
57
29
123
277
17
107
VAL
VAL
GLN
PRO
ALA
SER
LEU
ILE
PRO
ASP
SER
SER
PHE
LEU
TYR
VAL
LEU
SER
SER
GLY
GLY
TRP
ARG
ALA
VAL
VAL
ASN
GLN
SER
MET
LEU
ASP
SER
THR
ALA
TYR
GLY
ASP
PRO
CYS
ASP
THR
2.6
2.6
2.6
2.6
2.6
2.6
2.6
2.6
2.6
2.6
2.6
2.6
2.6
2.5
2.5
2.5
2.5
2.5
2.5
2.5
2.5
2.5
2.5
2.5
2.5
2.5
2.5
2.5
2.5
2.5
2.4
2.4
2.4
2.4
2.4
2.4
2.4
2.4
2.4
2.4
2.3
2.3
4HG4
Page 95
3
3
3
4
2
2
3
3
1
3
3
3
4
4
1
2
3
2
2
3
3
4
3
3
3
4
3
1
4
1
1
2
3
4
3
1
4
3
3
4
3
3
T
V
V
K
f
d
T
V
D
V
P
T
Q
U
I
a
Z
e
d
P
X
S
P
J
R
Q
V
F
U
B
F
b
J
z
T
G
Q
P
X
z
V
N
120
68
20
62
64
32
112
82(B)
326
11
179
193
178
179
244
63
120
1
139
112
178
181
115
100(C)
165
177
9
25
193
304
9
144
7
56
149
277
201
178
173
21
51
133
SER
THR
VAL
PHE
GLU
SER
SER
SER
ILE
VAL
SER
THR
THR
LEU
ASN
PHE
SER
GLY
GLU
SER
LEU
LEU
SER
PHE
THR
SER
ALA
LYS
ALA
GLU
PRO
CYS
SER
THR
PRO
CYS
LEU
LEU
SER
ILE
PHE
GLY
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.2
2.2
2.2
2.2
2.2
2.2
2.2
2.2
2.2
2.2
2.2
2.2
2.2
2.2
2.2
2.2
2.2
2.2
2.2
2.1
2.1
4HG4
Page 96
4HG4
4
2
3
3
3
2
4
2
3
4
3
3
4
4
4
3
3
2
2
2
3
2
4
3
1
3
3
2
3
4
3
6.2
K
b
P
L
Z
d
W
b
V
Q
T
J
U
K
Q
R
R
a
c
a
Z
b
M
Z
G
J
T
f
P
M
V
44
158
176
125
122
113
80
159
101
109
147
3
178
57
111
176
182
62
62
61
178
160
154
142
21
79
59
168
147
125
47
PRO
ASP
TYR
ALA
PHE
SER
PRO
TYR
ASP
THR
PRO
GLN
THR
GLY
ALA
TYR
VAL
GLN
GLN
THR
LEU
PRO
LEU
VAL
ASN
TYR
TYR
LEU
PRO
LEU
TRP
2.1
2.1
2.1
2.1
2.1
2.1
2.1
2.1
2.1
2.1
2.1
2.1
2.1
2.1
2.1
2.1
2.1
2.1
2.0
2.0
2.0
2.0
2.0
2.0
2.0
2.0
2.0
2.0
2.0
2.0
2.0
Non-standard residues in protein, DNA, RNA chains
O
i
There are no non-standard protein/DNA/RNA residues in this entry.
6.3
Carbohydrates
O
i
In the following table, the Atoms column lists the number of modelled atoms in the group and the
number dened in the chemical component dictionary. LLDF column lists the quality of electron
density of the group with respect to its neighbouring residues in protein, DNA or RNA chains.
Page 97
4HG4
The B-factors column lists the minimum, median, 95th percentile and maximum values of B factors
of atoms in the group. The column labelled `Q< 0.9' lists the number of atoms with occupancy
less than 0.9.
Mol Type Chain Res Atoms RSCC RSR LLDF B-factors(Å ) Q<0.9
2
7
5
5
7
7
5
5
5
5
5
7
7
5
7
5
5
5
5
5
5
5
5
5
5
6.4
NAG
NAG
NAG
BMA
NAG
NAG
NAG
NAG
NAG
NAG
NAG
NAG
NAG
BMA
NAG
NAG
NAG
NAG
NAG
NAG
NAG
NAG
NAG
NAG
Ligands
C
I
H
G
G
H
E
H
F
A
G
C
H
C
D
D
B
I
H
F
A
B
H
E
402
401
406
403
402
404
402
402
402
402
401
401
405
403
402
401
402
402
401
401
401
401
403
403
14/15
14/15
14/15
11/12
14/15
14/15
14/15
14/15
14/15
14/15
14/15
14/15
14/15
11/12
14/15
14/15
14/15
14/15
14/15
14/15
14/15
14/15
14/15
14/15
0.86
0.93
0.72
0.85
0.88
0.86
0.91
0.88
0.81
0.85
0.93
0.92
0.86
0.61
0.88
0.93
0.84
0.82
0.92
0.89
0.94
0.86
0.95
0.83
0.34
0.22
0.46
0.15
0.18
0.34
0.17
0.41
0.30
0.26
0.18
0.29
0.26
0.32
0.17
0.10
0.22
0.22
0.14
0.26
0.24
0.17
0.17
0.25
-
88,117,138,139
68,81,87,88
148,157,164,167
117,121,132,137
93,112,127,132
94,108,128,135
60,86,97,102
98,107,122,125
97,113,122,124
90,107,119,121
84,97,101,102
56,81,94,108
88,112,125,131
109,140,145,148
85,111,119,120
61,84,89,97
125,133,136,140
82,103,118,122
50,75,92,93
60,82,88,96
72,88,97,98
63,92,107,114
61,80,90,101
101,113,121,122
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
O
i
In the following table, the Atoms column lists the number of modelled atoms in the group and the
number dened in the chemical component dictionary. LLDF column lists the quality of electron
density of the group with respect to its neighbouring residues in protein, DNA or RNA chains.
The B-factors column lists the minimum, median, 95th percentile and maximum values of B factors
of atoms in the group. The column labelled `Q< 0.9' lists the number of atoms with occupancy
less than 0.9.
Mol Type Chain Res Atoms RSCC RSR LLDF B-factors(Å ) Q<0.9
2
6
6
6
6
NAG
NAG
NAG
NAG
E
C
A
F
401
404
403
403
14/15
14/15
14/15
14/15
0.79
0.75
0.90
0.93
0.24
0.37
0.32
0.24
-
80,99,105,113
116,126,129,130
75,97,108,109
68,81,94,96
0
0
0
0
Page 98
6.5
Other polymers
O
i
There are no such residues in this entry.
4HG4

Full wwPDB X-ray Structure Validation Report i

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