Full wwPDB NMR Structure Validation Report O i · 2020. 5. 31. · Full wwPDB NMR Structure...
Transcript of Full wwPDB NMR Structure Validation Report O i · 2020. 5. 31. · Full wwPDB NMR Structure...
Full wwPDB NMR Structure Validation Report iO
May 28, 2020 � 07:13 pm BST
PDB ID : 1C17Title : A1C12 SUBCOMPLEX OF F1FO ATP SYNTHASE
Authors : Rastogi, V.K.; Girvin, M.E.Deposited on : 1999-07-20
This is a Full wwPDB NMR Structure Validation Report for a publicly released PDB entry.
We welcome your comments at [email protected]
A user guide is available athttps://www.wwpdb.org/validation/2017/NMRValidationReportHelp
with speci�c help available everywhere you see the iO symbol.
The following versions of software and data (see references iO) were used in the production of this report:
Cyrange : Kirchner and Güntert (2011)NmrClust : Kelley et al. (1996)
MolProbity : 4.02b-467Percentile statistics : 20191225.v01 (using entries in the PDB archive December 25th 2019)
RCI : v_1n_11_5_13_A (Berjanski et al., 2005)PANAV : Wang et al. (2010)
ShiftChecker : 2.11Ideal geometry (proteins) : Engh & Huber (2001)
Ideal geometry (DNA, RNA) : Parkinson et al. (1996)Validation Pipeline (wwPDB-VP) : 2.11
Page 2 Full wwPDB NMR Structure Validation Report 1C17
1 Overall quality at a glance iO
The following experimental techniques were used to determine the structure:SOLUTION NMR
The overall completeness of chemical shifts assignment was not calculated.
Percentile scores (ranging between 0-100) for global validation metrics of the entry are shown inthe following graphic. The table shows the number of entries on which the scores are based.
MetricWhole archive(#Entries)
NMR archive(#Entries)
Clashscore 158937 12864Ramachandran outliers 154571 11451
Sidechain outliers 154315 11428
The table below summarises the geometric issues observed across the polymeric chains and their�t to the experimental data. The red, orange, yellow and green segments indicate the fractionof residues that contain outliers for >=3, 2, 1 and 0 types of geometric quality criteria. A cyansegment indicates the fraction of residues that are not part of the well-de�ned cores, and a grey seg-ment represents the fraction of residues that are not modelled. The numeric value for each fractionis indicated below the corresponding segment, with a dot representing fractions <=5%
Mol Chain Length Quality of chain
1 A 79
1 B 79
1 C 79
1 D 79
1 E 79
1 F 79
1 G 79
1 H 79
1 I 79Continued on next page...
Page 3 Full wwPDB NMR Structure Validation Report 1C17
Continued from previous page...
Mol Chain Length Quality of chain
1 J 79
1 K 79
1 L 79
2 M 177
Page 4 Full wwPDB NMR Structure Validation Report 1C17
2 Ensemble composition and analysis iO
This entry contains 1 models. Identi�cation of well-de�ned residues and clustering analysis arenot possible.
Page 5 Full wwPDB NMR Structure Validation Report 1C17
3 Entry composition iO
There are 2 unique types of molecules in this entry. The entry contains 16649 atoms, of which8619 are hydrogens and 0 are deuteriums.
� Molecule 1 is a protein called ATP SYNTHASE SUBUNIT C.
Mol Chain Residues Atoms Trace
1 A 79Total C H N O S1191 380 616 90 97 8
0
1 B 79Total C H N O S1191 380 616 90 97 8
0
1 C 79Total C H N O S1191 380 616 90 97 8
0
1 D 79Total C H N O S1191 380 616 90 97 8
0
1 E 79Total C H N O S1191 380 616 90 97 8
0
1 F 79Total C H N O S1191 380 616 90 97 8
0
1 G 79Total C H N O S1191 380 616 90 97 8
0
1 H 79Total C H N O S1191 380 616 90 97 8
0
1 I 79Total C H N O S1191 380 616 90 97 8
0
1 J 79Total C H N O S1191 380 616 90 97 8
0
1 K 79Total C H N O S1191 380 616 90 97 8
0
1 L 79Total C H N O S1191 380 616 90 97 8
0
� Molecule 2 is a protein called ATP SYNTHASE SUBUNIT A.
Mol Chain Residues Atoms Trace
2 M 142Total C H N O S2357 779 1227 170 175 6
0
Page 6 Full wwPDB NMR Structure Validation Report 1C17
4 Residue-property plots iO
These plots are provided for all protein, RNA and DNA chains in the entry. The �rst graphic is thesame as shown in the summary in section 1 of this report. The second graphic shows the sequencewhere residues are colour-coded according to the number of geometric quality criteria for whichthey contain at least one outlier: green = 0, yellow = 1, orange = 2 and red = 3 or more. Stretchesof 2 or more consecutive residues without any outliers are shown as green connectors. Residueswhich are classi�ed as ill-de�ned in the NMR ensemble, are shown in cyan with an underlinecolour-coded according to the previous scheme. Residues which were present in the experimentalsample, but not modelled in the �nal structure are shown in grey.
• Molecule 1: ATP SYNTHASE SUBUNIT C
Chain A:
M1
E2
N3
L4
L8
L9
Y10
M11
A12
A13
A14
V15
M16
M17
G18
L19
A20
A21
I22
G23
A24
A25
I26
G27
I28
G29
I30
L31
F35
A39
A40
R41
Q42
P43
I46
P47
L48
L49
R50
T51
Q52
F53
F54
I55
V56
M57
G58
L59
V60
D61
A62
I63
P64
M65
V68
G69
L70
G71
L72
Y73
V74
M75
F76
A77
V78
A79
• Molecule 1: ATP SYNTHASE SUBUNIT C
Chain B:
M1
E2
N3
L4
L8
L9
Y10
M11
A12
A13
A14
V15
M16
M17
G18
L19
A20
A21
I22
G23
A24
G27
I28
L31
F35
L36
A39
A40
R41
Q42
P43
I46
P47
L48
L49
R50
T51
Q52
F53
F54
I55
V56
M57
G58
L59
V60
D61
A62
I63
P64
M65
V68
G69
L70
G71
L72
Y73
V74
M75
F76
A77
V78
A79
• Molecule 1: ATP SYNTHASE SUBUNIT C
Chain C:
M1
E2
N3
L4
L8
L9
Y10
M11
A12
A13
A14
V15
M16
M17
G18
L19
A20
A21
I22
G23
A24
G27
I28
L31
F35
L36
A39
A40
R41
Q42
P43
I46
P47
L48
L49
R50
T51
Q52
F53
F54
I55
V56
M57
G58
L59
V60
D61
A62
I63
P64
M65
V68
G69
L70
G71
L72
Y73
V74
M75
F76
A77
V78
A79
• Molecule 1: ATP SYNTHASE SUBUNIT C
Chain D:
M1
E2
N3
L4
L8
L9
Y10
M11
A12
A13
A14
V15
M16
M17
G18
L19
A20
A21
I22
G23
A24
G27
I28
L31
F35
L36
A39
A40
R41
Q42
P43
I46
P47
L48
L49
R50
T51
Q52
F53
F54
I55
V56
M57
G58
L59
V60
D61
A62
I63
P64
M65
V68
G69
L70
G71
L72
Y73
V74
M75
F76
A77
V78
A79
• Molecule 1: ATP SYNTHASE SUBUNIT C
Page 7 Full wwPDB NMR Structure Validation Report 1C17
Chain E:
M1
E2
N3
L4
L8
L9
Y10
M11
A12
A13
A14
V15
M16
M17
G18
L19
A20
A21
I22
G23
A24
G27
I28
L31
F35
L36
A39
A40
R41
Q42
P43
I46
P47
L48
L49
R50
T51
Q52
F53
F54
I55
V56
M57
G58
L59
V60
D61
A62
I63
P64
M65
V68
G69
L70
G71
L72
Y73
V74
M75
F76
A77
V78
A79
• Molecule 1: ATP SYNTHASE SUBUNIT C
Chain F:
M1
E2
N3
L4
L8
L9
Y10
M11
A12
A13
A14
V15
M16
M17
G18
L19
A20
A21
I22
G23
A24
G27
I28
L31
F35
L36
A39
A40
R41
Q42
P43
I46
P47
L48
L49
R50
T51
Q52
F53
F54
I55
V56
M57
G58
L59
V60
D61
A62
I63
P64
M65
V68
G69
L70
G71
L72
Y73
V74
M75
F76
A77
V78
A79
• Molecule 1: ATP SYNTHASE SUBUNIT C
Chain G:
M1
E2
N3
L4
L8
L9
Y10
M11
A12
A13
A14
V15
M16
M17
G18
L19
A20
A21
I22
G23
A24
G27
I28
L31
F35
A39
A40
R41
Q42
P43
I46
P47
L48
L49
R50
T51
Q52
F53
F54
I55
V56
M57
G58
L59
V60
D61
A62
I63
P64
M65
V68
G69
L70
G71
L72
Y73
V74
M75
F76
A77
V78
A79
• Molecule 1: ATP SYNTHASE SUBUNIT C
Chain H:
M1
E2
N3
L4
L8
L9
Y10
M11
A12
A13
A14
V15
M16
M17
G18
L19
A20
A21
I22
G23
A24
A25
I26
G27
I28
G29
I30
L31
F35
A39
A40
R41
Q42
P43
I46
P47
L48
L49
R50
T51
Q52
F53
F54
I55
V56
M57
G58
L59
V60
D61
A62
I63
P64
M65
V68
G69
L70
G71
L72
Y73
V74
M75
F76
A77
V78
A79
• Molecule 1: ATP SYNTHASE SUBUNIT C
Chain I:
M1
E2
N3
L4
L8
L9
Y10
M11
A12
A13
A14
V15
M16
M17
G18
L19
A20
A21
I22
G23
A24
A25
I26
G27
I28
G29
I30
L31
F35
A39
A40
R41
Q42
P43
I46
P47
L48
L49
R50
T51
Q52
F53
F54
I55
V56
M57
G58
L59
V60
D61
A62
I63
P64
M65
V68
G69
L70
G71
L72
Y73
V74
M75
F76
A77
V78
A79
• Molecule 1: ATP SYNTHASE SUBUNIT C
Chain J:
Page 8 Full wwPDB NMR Structure Validation Report 1C17
M1
E2
N3
L4
L8
L9
Y10
M11
A12
A13
A14
V15
M16
M17
G18
L19
A20
A21
I22
G23
A24
G27
I28
L31
F35
L36
A39
A40
R41
Q42
P43
I46
P47
L48
L49
R50
T51
Q52
F53
F54
I55
V56
M57
G58
L59
V60
D61
A62
I63
P64
M65
V68
G69
L70
G71
L72
Y73
V74
M75
F76
A77
V78
A79
• Molecule 1: ATP SYNTHASE SUBUNIT C
Chain K:
M1
E2
N3
L4
L8
L9
Y10
M11
A12
A13
A14
V15
M16
M17
G18
L19
A20
A21
I22
G23
A24
G27
I28
L31
F35
L36
A39
A40
R41
Q42
P43
I46
P47
L48
L49
R50
T51
Q52
F53
F54
I55
V56
M57
G58
L59
V60
D61
A62
I63
P64
M65
V68
G69
L70
G71
L72
Y73
V74
M75
F76
A77
V78
A79
• Molecule 1: ATP SYNTHASE SUBUNIT C
Chain L:
M1
L4
D7
L8
L9
Y10
M11
A12
A13
A14
V15
M16
M17
G18
L19
A20
A21
I22
G23
A24
A25
I26
G27
I28
L31
K34
F35
L36
A40
R41
Q42
P43
D44
L45
I46
P47
L48
L49
R50
T51
Q52
F53
F54
I55
V56
V60
D61
A62
I63
P64
M65
I66
A67
V68
G69
L70
G71
L72
Y73
V74
M75
F76
A77
V78
A79
• Molecule 2: ATP SYNTHASE SUBUNIT A
Chain M:
H95
G96
K97
S98
K99
L100
I101
A102
P103
L104
A105
L106
T107
I108
F109
V110
W111
V112
F113
L114
M118
D119
L120
L121
P122
I123
D124
L125
L126
P127
V133
L134
G135
L136
P137
A138
L139
R140
V141
V142
P143
S144
A145
D146
V147
N148
V149
T150
L151
S152
L155
G156
V157
F158
I159
L160
I161
L162
F163
I166
K169
GLY
ILE
GLY
GLY
PHE
THR
LYS
GLU
LEU
THR
LEU
GLN
PRO
PHE
ASN
HIS
TRP
ALA
PHE
ILE
PRO
VAL
ASN
LEU
ILE
LEU
GLU
GLY
VAL
S199
L200
L201
S202
K203
P204
V205
S206
L207
G208
L211
F212
M215
Y216
A217
G218
E219
L220
I221
F222
I223
L224
I225
A226
G227
L228
L229
P230
S233
Q234
W235
I236
L237
N238
V239
P240
I243
F244
H245
I246
L247
I248
I249
T250
L251
I255
F256
M257
V258
L259
T260
I261
V262
Y263
L264
S265
MET
ALA
SER
GLU
GLU
HIS
Page 9 Full wwPDB NMR Structure Validation Report 1C17
5 Re�nement protocol and experimental data overview iO
The models were re�ned using the following method: torsion angle dynamics.
Of the 20 calculated structures, 1 were deposited, based on the following criterion: structures withthe least restraint violations.
The following table shows the software used for structure solution, optimisation and re�nement.
Software name Classi�cation VersionCNS structure solution 0.5CNS re�nement 0.5
No chemical shift data was provided. No validations of the models with respect to experimentalNMR restraints is performed at this time.
Page 10 Full wwPDB NMR Structure Validation Report 1C17
6 Model quality iO
6.1 Standard geometry iO
There are no covalent bond-length or bond-angle outliers.
There are no bond-length outliers.
There are no bond-angle outliers.
There are no chirality outliers.
There are no planarity outliers.
6.2 Too-close contacts iO
In the following table, the Non-H and H(model) columns list the number of non-hydrogen atomsand hydrogen atoms in each chain respectively. The H(added) column lists the number of hydrogenatoms added and optimized by MolProbity. The Clashes column lists the number of clashesaveraged over the ensemble.
Mol Chain Non-H H(model) H(added) Clashes1 A 575 616 616 691 B 575 616 616 751 C 575 616 616 761 D 575 616 616 791 E 575 616 616 801 F 575 616 616 721 G 575 616 616 721 H 575 616 616 731 I 575 616 616 751 J 575 616 616 741 K 575 616 616 721 L 575 616 616 782 M 1130 1227 1220 140All All 8030 8619 8612 963
The all-atom clashscore is de�ned as the number of clashes found per 1000 atoms (includinghydrogen atoms). The all-atom clashscore for this structure is 58.
All clashes are listed below, sorted by their clash magnitude.
Atom-1 Atom-2 Clash(Å) Distance(Å)1:H:72:LEU:HD22 1:I:73:TYR:CZ 0.86 2.051:L:40:ALA:HB2 1:L:49:LEU:HD11 0.85 1.462:M:249:ILE:HD12 2:M:250:THR:N 0.85 1.86
Continued on next page...
Page 11 Full wwPDB NMR Structure Validation Report 1C17
Continued from previous page...
Atom-1 Atom-2 Clash(Å) Distance(Å)1:L:24:ALA:HB1 1:L:60:VAL:HG12 0.84 1.441:C:22:ILE:HD12 1:C:23:GLY:N 0.84 1.881:A:22:ILE:HD12 1:A:23:GLY:N 0.84 1.881:B:22:ILE:HD12 1:B:23:GLY:N 0.84 1.871:K:22:ILE:HD12 1:K:23:GLY:N 0.84 1.881:H:22:ILE:HD12 1:H:23:GLY:N 0.84 1.882:M:211:LEU:HD12 2:M:212:PHE:N 0.84 1.871:G:22:ILE:HD12 1:G:23:GLY:N 0.84 1.881:E:22:ILE:HD12 1:E:23:GLY:N 0.83 1.881:L:56:VAL:O 1:L:60:VAL:HG23 0.83 1.71
1:I:72:LEU:HD22 1:J:73:TYR:CZ 0.83 2.081:F:22:ILE:HD12 1:F:23:GLY:N 0.83 1.881:I:22:ILE:HD12 1:I:23:GLY:N 0.83 1.881:D:22:ILE:HD12 1:D:23:GLY:N 0.83 1.881:J:22:ILE:HD12 1:J:23:GLY:N 0.83 1.88
2:M:224:LEU:HD12 2:M:225:ILE:N 0.82 1.882:M:217:ALA:O 2:M:221:ILE:HG22 0.81 1.751:A:70:LEU:O 1:A:74:VAL:HG23 0.81 1.761:C:70:LEU:O 1:C:74:VAL:HG23 0.81 1.761:L:25:ALA:O 1:L:28:ILE:HG22 0.81 1.751:K:70:LEU:O 1:K:74:VAL:HG23 0.81 1.761:G:70:LEU:O 1:G:74:VAL:HG23 0.81 1.76
1:C:72:LEU:HD22 1:D:73:TYR:CZ 0.81 2.111:I:70:LEU:O 1:I:74:VAL:HG23 0.81 1.76
1:A:72:LEU:HD22 1:B:73:TYR:CZ 0.80 2.101:F:70:LEU:O 1:F:74:VAL:HG23 0.80 1.761:E:70:LEU:O 1:E:74:VAL:HG23 0.80 1.76
1:E:72:LEU:HD22 1:F:73:TYR:CZ 0.80 2.121:H:70:LEU:O 1:H:74:VAL:HG23 0.80 1.761:J:70:LEU:O 1:J:74:VAL:HG23 0.80 1.761:B:70:LEU:O 1:B:74:VAL:HG23 0.80 1.761:D:70:LEU:O 1:D:74:VAL:HG23 0.80 1.76
1:D:72:LEU:HD22 1:E:73:TYR:CZ 0.80 2.111:C:16:MET:CE 1:C:72:LEU:HD12 0.79 2.08
2:M:142:VAL:HG13 2:M:220:LEU:HD12 0.79 1.541:D:16:MET:CE 1:D:72:LEU:HD12 0.79 2.071:J:16:MET:CE 1:J:72:LEU:HD12 0.79 2.071:G:16:MET:CE 1:G:72:LEU:HD12 0.79 2.071:L:18:GLY:O 1:L:22:ILE:HD13 0.79 1.77
1:F:72:LEU:HD22 1:G:73:TYR:CZ 0.79 2.131:F:16:MET:CE 1:F:72:LEU:HD12 0.79 2.081:A:16:MET:CE 1:A:72:LEU:HD12 0.78 2.07
Continued on next page...
Page 12 Full wwPDB NMR Structure Validation Report 1C17
Continued from previous page...
Atom-1 Atom-2 Clash(Å) Distance(Å)1:B:72:LEU:HD22 1:C:73:TYR:CZ 0.78 2.121:K:16:MET:CE 1:K:72:LEU:HD12 0.78 2.071:E:16:MET:CE 1:E:72:LEU:HD12 0.78 2.071:B:16:MET:CE 1:B:72:LEU:HD12 0.78 2.081:H:16:MET:CE 1:H:72:LEU:HD12 0.78 2.071:J:72:LEU:HD22 1:K:73:TYR:CZ 0.78 2.141:I:16:MET:CE 1:I:72:LEU:HD12 0.78 2.07
1:G:72:LEU:HD22 1:H:73:TYR:CZ 0.78 2.131:L:42:GLN:OE1 1:L:45:LEU:HD22 0.76 1.801:L:48:LEU:HD11 1:L:52:GLN:OE1 0.74 1.831:D:8:LEU:HD21 1:E:11:MET:HB2 0.72 1.612:M:137:PRO:O 2:M:141:VAL:HG23 0.72 1.831:J:64:PRO:O 1:J:68:VAL:HG23 0.72 1.851:K:64:PRO:O 1:K:68:VAL:HG23 0.72 1.851:H:64:PRO:O 1:H:68:VAL:HG23 0.72 1.851:A:64:PRO:O 1:A:68:VAL:HG23 0.72 1.851:E:8:LEU:HD21 1:F:11:MET:HB2 0.71 1.601:L:9:LEU:HD11 1:L:75:MET:HG3 0.71 1.601:K:20:ALA:HB3 1:K:65:MET:HG2 0.71 1.621:G:64:PRO:O 1:G:68:VAL:HG23 0.71 1.851:I:64:PRO:O 1:I:68:VAL:HG23 0.71 1.851:B:64:PRO:O 1:B:68:VAL:HG23 0.71 1.85
1:C:20:ALA:HB3 1:C:65:MET:HG2 0.71 1.621:L:19:LEU:HD12 1:L:20:ALA:N 0.71 2.012:M:237:LEU:O 2:M:237:LEU:HD23 0.71 1.841:B:20:ALA:HB3 1:B:65:MET:HG2 0.71 1.621:D:64:PRO:O 1:D:68:VAL:HG23 0.71 1.85
1:J:48:LEU:HD23 1:J:48:LEU:O 0.71 1.861:I:20:ALA:HB3 1:I:65:MET:HG2 0.71 1.621:B:48:LEU:O 1:B:48:LEU:HD23 0.71 1.861:E:64:PRO:O 1:E:68:VAL:HG23 0.71 1.851:F:20:ALA:HB3 1:F:65:MET:HG2 0.71 1.621:H:20:ALA:HB3 1:H:65:MET:HG2 0.71 1.631:C:64:PRO:O 1:C:68:VAL:HG23 0.70 1.85
1:E:48:LEU:HD23 1:E:48:LEU:O 0.70 1.861:F:48:LEU:HD23 1:F:48:LEU:O 0.70 1.861:I:48:LEU:O 1:I:48:LEU:HD23 0.70 1.86
2:M:246:ILE:HD12 2:M:249:ILE:HD11 0.70 1.621:D:48:LEU:O 1:D:48:LEU:HD23 0.70 1.86
1:G:20:ALA:HB3 1:G:65:MET:HG2 0.70 1.621:G:48:LEU:O 1:G:48:LEU:HD23 0.70 1.861:F:64:PRO:O 1:F:68:VAL:HG23 0.70 1.85
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Page 13 Full wwPDB NMR Structure Validation Report 1C17
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Atom-1 Atom-2 Clash(Å) Distance(Å)1:D:20:ALA:HB3 1:D:65:MET:HG2 0.70 1.621:A:48:LEU:HD23 1:A:48:LEU:O 0.70 1.861:J:20:ALA:HB3 1:J:65:MET:HG2 0.70 1.631:C:48:LEU:HD23 1:C:48:LEU:O 0.70 1.861:K:48:LEU:O 1:K:48:LEU:HD23 0.70 1.86
1:H:48:LEU:HD23 1:H:48:LEU:O 0.70 1.861:A:20:ALA:HB3 1:A:65:MET:HG2 0.69 1.621:E:20:ALA:HB3 1:E:65:MET:HG2 0.69 1.631:L:40:ALA:CB 1:L:49:LEU:HD11 0.69 2.151:L:24:ALA:CB 1:L:60:VAL:HG12 0.69 2.171:L:52:GLN:O 1:L:56:VAL:HG23 0.69 1.88
1:C:35:PHE:CD1 1:D:36:LEU:HD22 0.69 2.231:E:35:PHE:CD1 1:F:36:LEU:HD22 0.69 2.231:D:35:PHE:CD1 1:E:36:LEU:HD22 0.68 2.231:K:16:MET:HE2 1:K:72:LEU:HD12 0.68 1.661:L:70:LEU:HD23 1:L:70:LEU:O 0.67 1.892:M:145:ALA:HB1 2:M:219:GLU:CG 0.67 2.191:C:8:LEU:HD22 1:C:11:MET:CE 0.66 2.201:I:8:LEU:HD22 1:I:11:MET:CE 0.66 2.211:A:20:ALA:HB3 1:A:65:MET:CG 0.66 2.211:D:20:ALA:HB3 1:D:65:MET:CG 0.66 2.211:K:8:LEU:HD22 1:K:11:MET:CE 0.66 2.201:H:8:LEU:HD22 1:H:11:MET:CE 0.66 2.201:G:8:LEU:HD22 1:G:11:MET:CE 0.66 2.201:J:20:ALA:HB3 1:J:65:MET:CG 0.66 2.211:B:8:LEU:HD22 1:B:11:MET:CE 0.66 2.201:F:8:LEU:HD22 1:F:11:MET:CE 0.66 2.201:E:8:LEU:HD22 1:E:11:MET:CE 0.66 2.201:B:20:ALA:HB3 1:B:65:MET:CG 0.66 2.211:D:8:LEU:HD22 1:D:11:MET:CE 0.66 2.201:F:20:ALA:HB3 1:F:65:MET:CG 0.66 2.211:A:8:LEU:HD22 1:A:11:MET:CE 0.65 2.201:K:20:ALA:HB3 1:K:65:MET:CG 0.65 2.211:L:12:ALA:O 1:L:16:MET:HB2 0.65 1.90
1:C:20:ALA:HB3 1:C:65:MET:CG 0.65 2.211:F:19:LEU:HD23 1:G:18:GLY:HA3 0.65 1.691:I:20:ALA:HB3 1:I:65:MET:CG 0.65 2.211:J:8:LEU:HD22 1:J:11:MET:CE 0.65 2.201:D:8:LEU:HD13 1:D:8:LEU:O 0.65 1.921:H:20:ALA:HB3 1:H:65:MET:CG 0.65 2.211:L:11:MET:O 1:L:15:VAL:HG23 0.65 1.921:E:8:LEU:O 1:E:8:LEU:HD13 0.65 1.92
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Page 14 Full wwPDB NMR Structure Validation Report 1C17
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Atom-1 Atom-2 Clash(Å) Distance(Å)1:F:16:MET:HE2 1:F:72:LEU:HD12 0.65 1.681:L:40:ALA:HB2 1:L:49:LEU:CD1 0.65 2.201:E:20:ALA:HB3 1:E:65:MET:CG 0.65 2.212:M:215:MET:HB3 2:M:249:ILE:HG22 0.64 1.681:G:20:ALA:HB3 1:G:65:MET:CG 0.64 2.211:B:35:PHE:CD1 1:C:36:LEU:HD22 0.64 2.272:M:201:LEU:H 2:M:201:LEU:HD23 0.64 1.521:F:8:LEU:HD21 1:G:11:MET:HB2 0.64 1.691:F:8:LEU:HD13 1:F:8:LEU:O 0.64 1.921:K:8:LEU:O 1:K:8:LEU:HD13 0.64 1.93
2:M:100:LEU:O 2:M:103:PRO:HD2 0.64 1.922:M:151:LEU:HD23 2:M:151:LEU:O 0.64 1.93
1:C:8:LEU:O 1:C:8:LEU:HD13 0.64 1.931:L:36:LEU:HD12 1:L:49:LEU:HD22 0.64 1.691:G:8:LEU:HD13 1:G:8:LEU:O 0.64 1.931:B:18:GLY:O 1:B:22:ILE:HG23 0.63 1.941:G:18:GLY:O 1:G:22:ILE:HG23 0.63 1.94
1:L:74:VAL:HG13 1:L:75:MET:SD 0.63 2.331:I:8:LEU:O 1:I:8:LEU:HD13 0.63 1.931:J:18:GLY:O 1:J:22:ILE:HG23 0.63 1.94
2:M:100:LEU:HD12 2:M:101:ILE:N 0.63 2.071:A:8:LEU:O 1:A:8:LEU:HD13 0.63 1.931:C:18:GLY:O 1:C:22:ILE:HG23 0.63 1.94
2:M:259:LEU:HD23 2:M:259:LEU:O 0.63 1.941:F:18:GLY:O 1:F:22:ILE:HG23 0.63 1.941:E:18:GLY:O 1:E:22:ILE:HG23 0.63 1.94
2:M:149:VAL:HG22 2:M:212:PHE:CZ 0.63 2.281:K:18:GLY:O 1:K:22:ILE:HG23 0.63 1.931:B:8:LEU:O 1:B:8:LEU:HD13 0.63 1.93
1:C:16:MET:HE2 1:C:72:LEU:HD12 0.63 1.711:H:8:LEU:O 1:H:8:LEU:HD13 0.63 1.931:L:45:LEU:O 1:L:48:LEU:HB3 0.63 1.942:M:140:ARG:O 2:M:143:PRO:HD2 0.62 1.941:J:8:LEU:HD13 1:J:8:LEU:O 0.62 1.932:M:227:GLY:CA 2:M:237:LEU:HD12 0.62 2.241:H:18:GLY:O 1:H:22:ILE:HG23 0.62 1.941:E:9:LEU:O 1:E:12:ALA:HB3 0.62 1.95
1:J:35:PHE:CD1 1:K:36:LEU:HD22 0.62 2.291:A:18:GLY:O 1:A:22:ILE:HG23 0.62 1.931:D:18:GLY:O 1:D:22:ILE:HG23 0.62 1.941:G:9:LEU:O 1:G:12:ALA:HB3 0.62 1.951:K:9:LEU:O 1:K:12:ALA:HB3 0.62 1.95
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Page 15 Full wwPDB NMR Structure Validation Report 1C17
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Atom-1 Atom-2 Clash(Å) Distance(Å)1:A:9:LEU:O 1:A:12:ALA:HB3 0.62 1.95
1:C:28:ILE:HD11 1:C:59:LEU:HA 0.62 1.711:F:49:LEU:O 1:F:49:LEU:HD12 0.62 1.95
1:H:49:LEU:HD12 1:H:49:LEU:O 0.62 1.951:D:9:LEU:O 1:D:12:ALA:HB3 0.62 1.951:H:9:LEU:O 1:H:12:ALA:HB3 0.62 1.951:I:49:LEU:O 1:I:49:LEU:HD12 0.62 1.951:L:77:ALA:CA 2:M:224:LEU:HD22 0.62 2.251:E:9:LEU:HD13 1:E:76:PHE:HB2 0.61 1.721:I:9:LEU:O 1:I:12:ALA:HB3 0.61 1.95
1:D:9:LEU:HD13 1:D:76:PHE:HB2 0.61 1.721:I:18:GLY:O 1:I:22:ILE:HG23 0.61 1.94
1:A:28:ILE:HD11 1:A:59:LEU:HA 0.61 1.721:E:49:LEU:O 1:E:49:LEU:HD12 0.61 1.951:K:49:LEU:O 1:K:49:LEU:HD12 0.61 1.95
1:D:49:LEU:HD12 1:D:49:LEU:O 0.61 1.951:B:9:LEU:O 1:B:12:ALA:HB3 0.61 1.95
1:J:49:LEU:HD12 1:J:49:LEU:O 0.61 1.951:B:49:LEU:HD12 1:B:49:LEU:O 0.61 1.951:A:9:LEU:HD13 1:A:76:PHE:HB2 0.61 1.721:D:28:ILE:HD11 1:D:59:LEU:HA 0.61 1.711:F:8:LEU:HD12 1:G:10:TYR:HB3 0.61 1.731:G:49:LEU:HD12 1:G:49:LEU:O 0.61 1.951:H:28:ILE:HD11 1:H:59:LEU:HA 0.61 1.721:J:9:LEU:O 1:J:12:ALA:HB3 0.61 1.95
2:M:145:ALA:HB1 2:M:219:GLU:HG2 0.61 1.721:D:8:LEU:HD12 1:E:10:TYR:HB3 0.61 1.721:F:9:LEU:O 1:F:12:ALA:HB3 0.61 1.95
1:B:28:ILE:HD11 1:B:59:LEU:HA 0.61 1.711:C:9:LEU:O 1:C:12:ALA:HB3 0.61 1.95
1:I:9:LEU:HD13 1:I:76:PHE:HB2 0.61 1.722:M:163:PHE:O 2:M:166:ILE:HG22 0.61 1.961:J:28:ILE:HD11 1:J:59:LEU:HA 0.61 1.711:A:49:LEU:O 1:A:49:LEU:HD12 0.60 1.95
1:C:49:LEU:HD12 1:C:49:LEU:O 0.60 1.951:E:28:ILE:HD11 1:E:59:LEU:HA 0.60 1.711:G:28:ILE:HD11 1:G:59:LEU:HA 0.60 1.721:I:16:MET:HE2 1:I:72:LEU:HD12 0.60 1.721:F:9:LEU:HD13 1:F:76:PHE:HB2 0.60 1.721:J:9:LEU:HD13 1:J:76:PHE:HB2 0.60 1.721:L:72:LEU:HD12 1:L:73:TYR:N 0.60 2.101:K:28:ILE:HD11 1:K:59:LEU:HA 0.60 1.71
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Page 16 Full wwPDB NMR Structure Validation Report 1C17
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Atom-1 Atom-2 Clash(Å) Distance(Å)1:K:9:LEU:HD13 1:K:76:PHE:HB2 0.60 1.721:B:9:LEU:HD13 1:B:76:PHE:HB2 0.60 1.721:L:17:MET:SD 1:L:68:VAL:HG23 0.60 2.371:C:9:LEU:HD13 1:C:76:PHE:HB2 0.60 1.72
2:M:133:VAL:HG22 2:M:133:VAL:O 0.60 1.972:M:135:GLY:O 2:M:139:LEU:HD23 0.60 1.961:F:28:ILE:HD11 1:F:59:LEU:HA 0.60 1.721:C:8:LEU:HD21 1:D:11:MET:HB2 0.60 1.741:H:9:LEU:HD13 1:H:76:PHE:HB2 0.60 1.721:E:16:MET:HE1 1:E:72:LEU:HD12 0.59 1.722:M:201:LEU:C 2:M:204:PRO:HD2 0.59 2.171:I:28:ILE:HD11 1:I:59:LEU:HA 0.59 1.711:G:19:LEU:HD23 1:H:18:GLY:HA3 0.59 1.711:B:8:LEU:HD12 1:C:10:TYR:HB3 0.59 1.751:F:10:TYR:CE2 1:F:73:TYR:CE2 0.59 2.911:E:19:LEU:HD23 1:F:18:GLY:HA3 0.59 1.741:H:10:TYR:CE2 1:H:73:TYR:CE2 0.59 2.911:J:10:TYR:CE2 1:J:73:TYR:CE2 0.59 2.911:J:8:LEU:HD12 1:K:10:TYR:HB3 0.59 1.741:A:8:LEU:HD12 1:B:10:TYR:HB3 0.59 1.751:E:10:TYR:CE2 1:E:73:TYR:CE2 0.59 2.911:E:8:LEU:HD12 1:F:10:TYR:HB3 0.59 1.721:G:9:LEU:HD13 1:G:76:PHE:HB2 0.59 1.721:L:73:TYR:O 1:L:77:ALA:HB3 0.59 1.98
1:D:10:TYR:CE2 1:D:73:TYR:CE2 0.59 2.911:G:16:MET:HE1 1:G:72:LEU:HD12 0.59 1.751:A:35:PHE:CD1 1:B:36:LEU:HD22 0.59 2.331:J:16:MET:HE2 1:J:72:LEU:HD12 0.59 1.742:M:155:LEU:O 2:M:155:LEU:HD13 0.59 1.971:I:10:TYR:CE2 1:I:73:TYR:CE2 0.58 2.911:D:31:LEU:HD22 1:D:54:PHE:CG 0.58 2.341:B:16:MET:HE1 1:B:72:LEU:HD12 0.58 1.741:B:10:TYR:CE2 1:B:73:TYR:CE2 0.58 2.911:K:31:LEU:HD22 1:K:54:PHE:CG 0.58 2.342:M:114:LEU:HD21 2:M:152:SER:HA 0.58 1.74
1:E:52:GLN:O 1:E:56:VAL:HG23 0.58 1.991:G:31:LEU:HD22 1:G:54:PHE:CG 0.58 2.341:G:10:TYR:CE2 1:G:73:TYR:CE2 0.58 2.911:G:8:LEU:HD21 1:H:11:MET:HB2 0.58 1.751:J:52:GLN:O 1:J:56:VAL:HG23 0.58 1.991:K:52:GLN:O 1:K:56:VAL:HG23 0.58 1.991:L:46:ILE:N 1:L:47:PRO:HD2 0.58 2.14
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Page 17 Full wwPDB NMR Structure Validation Report 1C17
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Atom-1 Atom-2 Clash(Å) Distance(Å)1:B:52:GLN:O 1:B:56:VAL:HG23 0.58 1.99
1:G:8:LEU:HD12 1:H:10:TYR:HB3 0.58 1.741:H:31:LEU:HD22 1:H:54:PHE:CG 0.58 2.34
1:I:63:ILE:N 1:I:64:PRO:CD 0.58 2.672:M:156:GLY:O 2:M:159:ILE:HG22 0.58 1.981:A:52:GLN:O 1:A:56:VAL:HG23 0.58 1.99
1:A:10:TYR:CE2 1:A:73:TYR:CE2 0.58 2.911:D:52:GLN:O 1:D:56:VAL:HG23 0.58 1.99
1:I:31:LEU:HD22 1:I:54:PHE:CG 0.58 2.341:K:10:TYR:CE2 1:K:73:TYR:CE2 0.58 2.911:L:17:MET:HA 1:L:17:MET:HE2 0.58 1.741:C:10:TYR:CE2 1:C:73:TYR:CE2 0.58 2.911:F:52:GLN:O 1:F:56:VAL:HG23 0.58 1.991:G:52:GLN:O 1:G:56:VAL:HG23 0.58 1.99
1:H:28:ILE:HD11 1:H:59:LEU:CA 0.58 2.292:M:201:LEU:O 2:M:205:VAL:HG23 0.58 1.99
2:M:221:ILE:HG23 2:M:222:PHE:HD1 0.58 1.571:C:63:ILE:N 1:C:64:PRO:CD 0.58 2.671:K:63:ILE:N 1:K:64:PRO:CD 0.58 2.672:M:146:ASP:O 2:M:149:VAL:HG12 0.58 1.982:M:247:LEU:O 2:M:247:LEU:HD13 0.58 1.991:D:63:ILE:N 1:D:64:PRO:CD 0.57 2.67
1:F:28:ILE:HD11 1:F:59:LEU:CA 0.57 2.291:I:28:ILE:HD11 1:I:59:LEU:CA 0.57 2.29
2:M:251:LEU:HD23 2:M:251:LEU:O 0.57 1.991:A:31:LEU:HD22 1:A:54:PHE:CG 0.57 2.341:F:63:ILE:N 1:F:64:PRO:CD 0.57 2.671:H:63:ILE:N 1:H:64:PRO:CD 0.57 2.671:I:52:GLN:O 1:I:56:VAL:HG23 0.57 1.991:J:63:ILE:N 1:J:64:PRO:CD 0.57 2.67
1:C:31:LEU:HD22 1:C:54:PHE:CG 0.57 2.341:F:31:LEU:HD22 1:F:54:PHE:CG 0.57 2.342:M:143:PRO:O 2:M:147:VAL:HG23 0.57 1.991:C:28:ILE:HD11 1:C:59:LEU:CA 0.57 2.291:E:28:ILE:HD11 1:E:59:LEU:CA 0.57 2.291:J:31:LEU:HD22 1:J:54:PHE:CG 0.57 2.341:J:28:ILE:HD11 1:J:59:LEU:CA 0.57 2.291:K:28:ILE:HD11 1:K:59:LEU:CA 0.57 2.291:B:28:ILE:HD11 1:B:59:LEU:CA 0.57 2.291:H:52:GLN:O 1:H:56:VAL:HG23 0.57 1.99
1:A:28:ILE:HD11 1:A:59:LEU:CA 0.57 2.291:G:63:ILE:N 1:G:64:PRO:CD 0.57 2.67
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Page 18 Full wwPDB NMR Structure Validation Report 1C17
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Atom-1 Atom-2 Clash(Å) Distance(Å)1:C:52:GLN:O 1:C:56:VAL:HG23 0.57 1.992:M:255:ILE:O 2:M:258:VAL:HG22 0.57 2.001:A:63:ILE:N 1:A:64:PRO:CD 0.57 2.67
1:B:31:LEU:HD22 1:B:54:PHE:CG 0.57 2.341:D:28:ILE:HD11 1:D:59:LEU:CA 0.57 2.291:G:28:ILE:HD11 1:G:59:LEU:CA 0.57 2.292:M:247:LEU:C 2:M:247:LEU:HD13 0.57 2.191:H:8:LEU:HD12 1:I:10:TYR:HB3 0.57 1.771:E:63:ILE:N 1:E:64:PRO:CD 0.56 2.671:B:63:ILE:N 1:B:64:PRO:CD 0.56 2.67
1:E:31:LEU:HD22 1:E:54:PHE:CG 0.56 2.341:L:19:LEU:C 1:L:19:LEU:HD12 0.56 2.202:M:259:LEU:C 2:M:259:LEU:HD23 0.56 2.211:A:46:ILE:N 1:A:46:ILE:HD12 0.56 2.161:E:16:MET:O 1:E:65:MET:HG2 0.56 2.011:I:46:ILE:N 1:I:46:ILE:HD12 0.56 2.16
1:E:72:LEU:HD22 1:F:73:TYR:OH 0.56 2.011:K:16:MET:O 1:K:65:MET:HG2 0.56 2.011:C:8:LEU:HD12 1:D:10:TYR:HB3 0.56 1.761:D:16:MET:HE2 1:D:72:LEU:HD12 0.56 1.771:D:16:MET:O 1:D:65:MET:HG2 0.56 2.011:H:46:ILE:N 1:H:46:ILE:HD12 0.56 2.16
2:M:243:ILE:HG23 2:M:244:PHE:HD1 0.56 1.601:C:16:MET:O 1:C:65:MET:HG2 0.56 2.01
1:L:45:LEU:HD23 1:L:48:LEU:HD22 0.56 1.771:E:46:ILE:N 1:E:46:ILE:HD12 0.56 2.16
1:E:20:ALA:HB3 1:E:65:MET:CB 0.56 2.311:F:46:ILE:N 1:F:46:ILE:HD12 0.56 2.161:I:16:MET:O 1:I:65:MET:HG2 0.56 2.01
1:K:46:ILE:HD12 1:K:46:ILE:N 0.56 2.161:L:72:LEU:HD12 1:L:72:LEU:C 0.56 2.211:D:72:LEU:HD22 1:E:73:TYR:OH 0.55 2.011:G:16:MET:O 1:G:65:MET:HG2 0.55 2.011:H:20:ALA:HB3 1:H:65:MET:CB 0.55 2.311:L:63:ILE:HB 1:L:64:PRO:HD3 0.55 1.771:A:20:ALA:HB3 1:A:65:MET:CB 0.55 2.311:D:46:ILE:HD12 1:D:46:ILE:N 0.55 2.161:F:72:LEU:HD22 1:G:73:TYR:OH 0.55 2.011:A:16:MET:HE2 1:A:72:LEU:HD12 0.55 1.781:C:46:ILE:N 1:C:46:ILE:HD12 0.55 2.16
1:G:20:ALA:HB3 1:G:65:MET:CB 0.55 2.311:J:19:LEU:HD23 1:K:18:GLY:HA3 0.55 1.79
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Page 19 Full wwPDB NMR Structure Validation Report 1C17
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Atom-1 Atom-2 Clash(Å) Distance(Å)1:J:46:ILE:N 1:J:46:ILE:HD12 0.55 2.161:F:16:MET:O 1:F:65:MET:HG2 0.55 2.01
1:L:72:LEU:HD22 2:M:221:ILE:HB 0.55 1.771:D:20:ALA:HB3 1:D:65:MET:CB 0.55 2.311:H:16:MET:O 1:H:65:MET:HG2 0.55 2.011:I:20:ALA:HB3 1:I:65:MET:CB 0.55 2.311:K:20:ALA:HB3 1:K:65:MET:CB 0.55 2.312:M:251:LEU:HD23 2:M:251:LEU:C 0.55 2.211:A:16:MET:O 1:A:65:MET:HG2 0.55 2.01
1:A:16:MET:HE1 1:A:72:LEU:HD12 0.55 1.791:C:54:PHE:CE1 1:D:55:ILE:HG21 0.55 2.361:C:20:ALA:HB3 1:C:65:MET:CB 0.55 2.311:F:20:ALA:HB3 1:F:65:MET:CB 0.55 2.311:G:46:ILE:HD12 1:G:46:ILE:N 0.55 2.161:J:20:ALA:HB3 1:J:65:MET:CB 0.55 2.311:L:17:MET:O 1:L:21:ALA:CB 0.55 2.55
2:M:155:LEU:HD13 2:M:155:LEU:C 0.55 2.222:M:233:SER:O 2:M:237:LEU:CB 0.55 2.551:B:20:ALA:HB3 1:B:65:MET:CB 0.55 2.312:M:226:ALA:O 2:M:230:PRO:CD 0.55 2.552:M:264:LEU:C 2:M:264:LEU:HD23 0.55 2.221:B:16:MET:O 1:B:65:MET:HG2 0.55 2.011:J:16:MET:O 1:J:65:MET:HG2 0.55 2.011:L:36:LEU:HA 1:L:49:LEU:HD22 0.55 1.782:M:139:LEU:O 2:M:143:PRO:HD3 0.55 2.021:B:46:ILE:N 1:B:46:ILE:HD12 0.54 2.16
1:H:16:MET:HE1 1:H:72:LEU:HD12 0.54 1.791:I:8:LEU:HD12 1:J:10:TYR:HB3 0.54 1.78
2:M:151:LEU:HD23 2:M:151:LEU:C 0.54 2.211:B:54:PHE:CE1 1:C:55:ILE:HG21 0.54 2.371:D:19:LEU:HD23 1:E:18:GLY:HA3 0.54 1.781:A:72:LEU:HD22 1:B:73:TYR:OH 0.54 2.022:M:221:ILE:HG23 2:M:222:PHE:CD1 0.54 2.382:M:259:LEU:O 2:M:262:VAL:HG12 0.54 2.031:H:16:MET:HE3 1:H:72:LEU:HD12 0.54 1.791:F:48:LEU:HD23 1:F:48:LEU:C 0.53 2.241:J:48:LEU:HD23 1:J:48:LEU:C 0.53 2.231:A:48:LEU:C 1:A:48:LEU:HD23 0.53 2.23
1:C:72:LEU:HD22 1:D:73:TYR:OH 0.53 2.031:B:48:LEU:C 1:B:48:LEU:HD23 0.53 2.241:H:48:LEU:C 1:H:48:LEU:HD23 0.53 2.23
1:I:48:LEU:HD23 1:I:48:LEU:C 0.53 2.24Continued on next page...
Page 20 Full wwPDB NMR Structure Validation Report 1C17
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Atom-1 Atom-2 Clash(Å) Distance(Å)1:D:48:LEU:C 1:D:48:LEU:HD23 0.53 2.23
1:H:19:LEU:HD23 1:I:18:GLY:HA3 0.53 1.801:K:48:LEU:C 1:K:48:LEU:HD23 0.53 2.24
1:C:19:LEU:HD23 1:D:18:GLY:HA3 0.53 1.791:H:60:VAL:HG12 1:H:60:VAL:O 0.53 2.041:K:60:VAL:HG12 1:K:60:VAL:O 0.53 2.041:B:19:LEU:HD23 1:C:18:GLY:HA3 0.53 1.811:G:48:LEU:C 1:G:48:LEU:HD23 0.53 2.242:M:239:VAL:O 2:M:243:ILE:HG22 0.53 2.042:M:99:LYS:O 2:M:103:PRO:HD3 0.53 2.04
1:C:48:LEU:HD23 1:C:48:LEU:C 0.53 2.241:L:63:ILE:CB 1:L:64:PRO:HD3 0.53 2.342:M:233:SER:O 2:M:237:LEU:HB3 0.53 2.031:B:60:VAL:HG12 1:B:60:VAL:O 0.52 2.041:J:60:VAL:O 1:J:60:VAL:HG12 0.52 2.04
1:G:72:LEU:HD22 1:H:73:TYR:OH 0.52 2.031:C:60:VAL:HG12 1:C:60:VAL:O 0.52 2.041:L:77:ALA:HA 2:M:224:LEU:HD22 0.52 1.811:L:9:LEU:O 1:L:12:ALA:HB3 0.52 2.03
1:E:48:LEU:HD23 1:E:48:LEU:C 0.52 2.241:L:36:LEU:CD1 1:L:49:LEU:HD13 0.52 2.341:A:60:VAL:HG12 1:A:60:VAL:O 0.52 2.041:C:9:LEU:HD23 1:C:9:LEU:C 0.52 2.251:D:16:MET:HE1 1:D:72:LEU:HD12 0.52 1.801:F:60:VAL:HG12 1:F:60:VAL:O 0.52 2.041:I:60:VAL:HG12 1:I:60:VAL:O 0.52 2.041:I:9:LEU:HD23 1:I:9:LEU:C 0.52 2.252:M:139:LEU:O 2:M:143:PRO:CD 0.52 2.581:G:60:VAL:HG12 1:G:60:VAL:O 0.52 2.041:L:46:ILE:HD12 1:L:46:ILE:H 0.52 1.651:D:60:VAL:O 1:D:60:VAL:HG12 0.52 2.04
2:M:100:LEU:HD12 2:M:100:LEU:C 0.52 2.261:A:9:LEU:HD23 1:A:9:LEU:C 0.51 2.251:E:60:VAL:HG12 1:E:60:VAL:O 0.51 2.041:E:54:PHE:CE1 1:F:55:ILE:HG21 0.51 2.391:K:9:LEU:C 1:K:9:LEU:HD23 0.51 2.25
1:D:9:LEU:HD23 1:D:9:LEU:C 0.51 2.251:E:63:ILE:N 1:E:64:PRO:HD3 0.51 2.201:H:9:LEU:C 1:H:9:LEU:HD23 0.51 2.251:B:9:LEU:C 1:B:9:LEU:HD23 0.51 2.26
1:J:9:LEU:HD23 1:J:9:LEU:C 0.51 2.261:K:13:ALA:O 1:K:17:MET:HG3 0.51 2.06
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Page 21 Full wwPDB NMR Structure Validation Report 1C17
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Atom-1 Atom-2 Clash(Å) Distance(Å)1:L:54:PHE:CD1 2:M:206:SER:HB2 0.51 2.412:M:236:ILE:O 2:M:240:PRO:CD 0.51 2.591:I:63:ILE:N 1:I:64:PRO:HD3 0.51 2.201:E:9:LEU:C 1:E:9:LEU:HD23 0.51 2.251:G:63:ILE:N 1:G:64:PRO:HD3 0.51 2.211:H:63:ILE:N 1:H:64:PRO:HD3 0.51 2.20
1:I:35:PHE:CD1 1:J:36:LEU:HD22 0.51 2.411:A:13:ALA:O 1:A:17:MET:HG3 0.51 2.061:C:13:ALA:O 1:C:17:MET:HG3 0.51 2.061:F:13:ALA:O 1:F:17:MET:HG3 0.51 2.06
1:G:9:LEU:HD23 1:G:9:LEU:C 0.51 2.251:A:19:LEU:HD23 1:B:18:GLY:HA3 0.51 1.831:L:15:VAL:O 1:L:19:LEU:HD23 0.51 2.051:A:63:ILE:N 1:A:64:PRO:HD3 0.51 2.211:B:13:ALA:O 1:B:17:MET:HG3 0.51 2.061:C:63:ILE:N 1:C:64:PRO:HD3 0.51 2.211:D:13:ALA:O 1:D:17:MET:HG3 0.51 2.061:D:63:ILE:N 1:D:64:PRO:HD3 0.51 2.211:H:13:ALA:O 1:H:17:MET:HG3 0.51 2.061:F:9:LEU:C 1:F:9:LEU:HD23 0.50 2.251:I:13:ALA:O 1:I:17:MET:HG3 0.50 2.06
1:L:9:LEU:HD11 1:L:75:MET:CG 0.50 2.341:B:63:ILE:N 1:B:64:PRO:HD3 0.50 2.20
2:M:107:THR:O 2:M:110:VAL:HG12 0.50 2.061:B:16:MET:HE2 1:B:72:LEU:HD12 0.50 1.841:J:65:MET:HE3 1:J:65:MET:HA 0.50 1.831:F:63:ILE:N 1:F:64:PRO:HD3 0.50 2.20
1:H:28:ILE:HD11 1:H:59:LEU:N 0.50 2.221:K:63:ILE:N 1:K:64:PRO:HD3 0.50 2.202:M:124:ASP:O 2:M:127:PRO:HD2 0.50 2.072:M:200:LEU:N 2:M:200:LEU:HD22 0.50 2.221:C:28:ILE:HD11 1:C:59:LEU:N 0.50 2.221:E:28:ILE:HD11 1:E:59:LEU:N 0.50 2.221:J:54:PHE:CE1 1:K:55:ILE:HG21 0.50 2.412:M:109:PHE:O 2:M:112:VAL:HG12 0.50 2.071:D:65:MET:CE 1:D:65:MET:HA 0.50 2.371:E:13:ALA:O 1:E:17:MET:HG3 0.50 2.061:F:65:MET:HA 1:F:65:MET:CE 0.50 2.371:I:28:ILE:HD11 1:I:59:LEU:N 0.50 2.221:I:65:MET:CE 1:I:65:MET:HA 0.50 2.371:J:28:ILE:HD11 1:J:59:LEU:N 0.50 2.221:J:63:ILE:N 1:J:64:PRO:HD3 0.50 2.20
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Page 22 Full wwPDB NMR Structure Validation Report 1C17
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Atom-1 Atom-2 Clash(Å) Distance(Å)1:A:65:MET:CE 1:A:65:MET:HA 0.50 2.371:D:28:ILE:HD11 1:D:59:LEU:N 0.50 2.221:E:65:MET:HA 1:E:65:MET:CE 0.50 2.371:G:13:ALA:O 1:G:17:MET:HG3 0.50 2.061:G:65:MET:CE 1:G:65:MET:HA 0.50 2.371:B:65:MET:CE 1:B:65:MET:HA 0.49 2.37
2:M:142:VAL:HG13 2:M:220:LEU:CD1 0.49 2.331:H:65:MET:HA 1:H:65:MET:CE 0.49 2.371:J:13:ALA:O 1:J:17:MET:HG3 0.49 2.06
1:F:28:ILE:HD11 1:F:59:LEU:N 0.49 2.221:B:28:ILE:HD11 1:B:59:LEU:N 0.49 2.221:D:54:PHE:CE1 1:E:55:ILE:HG21 0.49 2.431:G:9:LEU:HD21 1:G:72:LEU:O 0.49 2.081:J:65:MET:CE 1:J:65:MET:HA 0.49 2.371:J:9:LEU:HD21 1:J:72:LEU:O 0.49 2.081:K:9:LEU:HD21 1:K:72:LEU:O 0.49 2.082:M:121:LEU:N 2:M:122:PRO:HD2 0.49 2.222:M:226:ALA:O 2:M:230:PRO:HD3 0.49 2.081:G:28:ILE:HD11 1:G:59:LEU:N 0.49 2.221:H:12:ALA:O 1:H:16:MET:N 0.49 2.401:K:20:ALA:HA 1:L:22:ILE:HD11 0.49 1.83
2:M:141:VAL:HG11 2:M:223:ILE:HD11 0.49 1.841:I:21:ALA:HA 1:I:62:ALA:CB 0.49 2.38
1:L:45:LEU:HD12 1:L:45:LEU:N 0.49 2.222:M:257:MET:O 2:M:260:THR:HG22 0.49 2.071:B:9:LEU:HD21 1:B:72:LEU:O 0.49 2.081:G:21:ALA:HA 1:G:62:ALA:CB 0.49 2.381:H:21:ALA:HA 1:H:62:ALA:CB 0.49 2.381:H:9:LEU:HD21 1:H:72:LEU:O 0.49 2.081:I:54:PHE:CE1 1:J:55:ILE:HG21 0.49 2.421:K:28:ILE:HD11 1:K:59:LEU:N 0.49 2.221:A:9:LEU:HD21 1:A:72:LEU:O 0.49 2.081:C:65:MET:HA 1:C:65:MET:CE 0.49 2.371:H:65:MET:HA 1:H:65:MET:HE3 0.49 1.841:A:28:ILE:HD11 1:A:59:LEU:N 0.49 2.221:B:72:LEU:HD22 1:C:73:TYR:OH 0.49 2.071:E:12:ALA:O 1:E:16:MET:N 0.49 2.402:M:100:LEU:O 2:M:104:LEU:HD13 0.49 2.081:C:21:ALA:HA 1:C:62:ALA:CB 0.48 2.381:D:21:ALA:HA 1:D:62:ALA:CB 0.48 2.381:F:9:LEU:HD21 1:F:72:LEU:O 0.48 2.081:I:12:ALA:O 1:I:16:MET:N 0.48 2.40
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Page 23 Full wwPDB NMR Structure Validation Report 1C17
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Atom-1 Atom-2 Clash(Å) Distance(Å)1:K:21:ALA:HA 1:K:62:ALA:CB 0.48 2.381:K:65:MET:HA 1:K:65:MET:CE 0.48 2.372:M:237:LEU:C 2:M:237:LEU:HD23 0.48 2.271:A:54:PHE:CE1 1:B:55:ILE:HG21 0.48 2.421:C:28:ILE:HD11 1:C:58:GLY:C 0.48 2.291:E:28:ILE:HD11 1:E:58:GLY:C 0.48 2.291:F:21:ALA:HA 1:F:62:ALA:CB 0.48 2.381:E:21:ALA:HA 1:E:62:ALA:CB 0.48 2.381:I:28:ILE:HD11 1:I:58:GLY:C 0.48 2.291:J:21:ALA:HA 1:J:62:ALA:CB 0.48 2.381:K:22:ILE:CD1 1:K:23:GLY:N 0.48 2.732:M:119:ASP:O 2:M:122:PRO:HD2 0.48 2.071:G:22:ILE:CD1 1:G:23:GLY:N 0.48 2.72
2:M:121:LEU:HD23 2:M:148:ASN:HD21 0.48 1.681:B:21:ALA:HA 1:B:62:ALA:CB 0.48 2.381:I:9:LEU:HD21 1:I:72:LEU:O 0.48 2.081:J:28:ILE:HD11 1:J:58:GLY:C 0.48 2.291:K:28:ILE:HD11 1:K:58:GLY:C 0.48 2.291:A:21:ALA:HA 1:A:62:ALA:CB 0.48 2.381:D:9:LEU:HD21 1:D:72:LEU:O 0.48 2.081:G:28:ILE:HD11 1:G:58:GLY:C 0.48 2.291:J:72:LEU:HD22 1:K:73:TYR:OH 0.48 2.081:L:46:ILE:O 1:L:49:LEU:HB2 0.48 2.08
1:C:9:LEU:HD21 1:C:72:LEU:O 0.48 2.081:G:31:LEU:HD13 1:G:54:PHE:CD1 0.48 2.441:I:22:ILE:CD1 1:I:23:GLY:N 0.48 2.731:J:31:LEU:HD13 1:J:54:PHE:CD1 0.48 2.441:C:31:LEU:HD13 1:C:54:PHE:CD1 0.48 2.441:E:16:MET:HE2 1:E:72:LEU:HD12 0.48 1.851:F:28:ILE:HD11 1:F:58:GLY:C 0.48 2.291:J:43:PRO:O 1:J:47:PRO:CG 0.48 2.621:L:40:ALA:N 1:L:49:LEU:HD21 0.48 2.24
1:B:31:LEU:HD13 1:B:54:PHE:CD1 0.48 2.441:D:12:ALA:O 1:D:16:MET:N 0.48 2.401:E:9:LEU:HD21 1:E:72:LEU:O 0.48 2.081:A:43:PRO:O 1:A:47:PRO:CG 0.47 2.621:B:43:PRO:O 1:B:47:PRO:CG 0.47 2.621:C:22:ILE:CD1 1:C:23:GLY:N 0.47 2.731:D:43:PRO:O 1:D:47:PRO:CG 0.47 2.62
1:K:31:LEU:HD13 1:K:54:PHE:CD1 0.47 2.441:C:43:PRO:O 1:C:47:PRO:CG 0.47 2.621:K:43:PRO:O 1:K:47:PRO:CG 0.47 2.62
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Atom-1 Atom-2 Clash(Å) Distance(Å)1:L:42:GLN:HB3 1:L:43:PRO:HD2 0.47 1.861:K:57:MET:HE1 1:L:53:PHE:CE2 0.47 2.442:M:203:LYS:N 2:M:204:PRO:CD 0.47 2.771:A:12:ALA:O 1:A:16:MET:N 0.47 2.40
1:A:28:ILE:HD11 1:A:58:GLY:C 0.47 2.291:E:43:PRO:O 1:E:47:PRO:CG 0.47 2.621:E:4:LEU:HD22 1:E:4:LEU:N 0.47 2.251:H:28:ILE:HD11 1:H:58:GLY:C 0.47 2.291:E:31:LEU:HD13 1:E:54:PHE:CD1 0.47 2.441:I:11:MET:O 1:I:15:VAL:HG23 0.47 2.101:I:43:PRO:O 1:I:47:PRO:CG 0.47 2.62
1:J:16:MET:HE1 1:J:72:LEU:HD12 0.47 1.842:M:201:LEU:O 2:M:204:PRO:HD2 0.47 2.091:C:11:MET:O 1:C:15:VAL:HG23 0.47 2.101:H:43:PRO:O 1:H:47:PRO:CG 0.47 2.621:D:62:ALA:C 1:D:64:PRO:CD 0.47 2.831:G:43:PRO:O 1:G:47:PRO:CG 0.47 2.62
1:I:31:LEU:HD13 1:I:54:PHE:CD1 0.47 2.441:I:4:LEU:HD22 1:I:4:LEU:N 0.47 2.251:L:4:LEU:HA 1:L:7:ASP:OD1 0.47 2.09
2:M:141:VAL:CG1 2:M:223:ILE:HD11 0.47 2.391:A:4:LEU:HD22 1:A:4:LEU:N 0.47 2.251:D:11:MET:O 1:D:15:VAL:HG23 0.47 2.101:D:28:ILE:HD11 1:D:58:GLY:C 0.47 2.291:F:4:LEU:N 1:F:4:LEU:HD22 0.47 2.25
1:G:4:LEU:HD22 1:G:4:LEU:N 0.47 2.251:I:62:ALA:C 1:I:64:PRO:CD 0.47 2.83
2:M:158:PHE:CE1 2:M:162:LEU:HD11 0.47 2.452:M:211:LEU:HD12 2:M:211:LEU:C 0.47 2.30
1:A:62:ALA:C 1:A:64:PRO:CD 0.47 2.831:B:28:ILE:HD11 1:B:58:GLY:C 0.47 2.291:G:62:ALA:C 1:G:64:PRO:CD 0.47 2.831:L:42:GLN:CD 1:L:45:LEU:HD22 0.47 2.292:M:126:LEU:N 2:M:127:PRO:HD2 0.47 2.232:M:218:GLY:O 2:M:222:PHE:CD1 0.47 2.681:A:11:MET:O 1:A:15:VAL:HG23 0.47 2.10
1:A:31:LEU:HD13 1:A:54:PHE:CD1 0.47 2.441:C:62:ALA:C 1:C:64:PRO:CD 0.47 2.831:E:62:ALA:C 1:E:64:PRO:CD 0.47 2.831:F:62:ALA:C 1:F:64:PRO:CD 0.47 2.83
1:H:31:LEU:HD13 1:H:54:PHE:CD1 0.47 2.441:H:62:ALA:C 1:H:64:PRO:CD 0.47 2.83
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Atom-1 Atom-2 Clash(Å) Distance(Å)1:H:72:LEU:HD22 1:I:73:TYR:OH 0.47 2.071:K:62:ALA:C 1:K:64:PRO:CD 0.47 2.832:M:243:ILE:O 2:M:246:ILE:HG22 0.47 2.101:B:11:MET:O 1:B:15:VAL:HG23 0.47 2.101:K:4:LEU:N 1:K:4:LEU:HD22 0.47 2.25
1:K:65:MET:HA 1:K:65:MET:HE3 0.47 1.861:B:22:ILE:HD12 1:B:22:ILE:C 0.47 2.311:B:62:ALA:C 1:B:64:PRO:CD 0.47 2.831:D:4:LEU:N 1:D:4:LEU:HD22 0.47 2.251:F:43:PRO:O 1:F:47:PRO:CG 0.47 2.621:H:11:MET:O 1:H:15:VAL:HG23 0.47 2.101:K:74:VAL:O 1:K:77:ALA:HB3 0.47 2.102:M:142:VAL:N 2:M:143:PRO:CD 0.47 2.78
2:M:158:PHE:HE1 2:M:162:LEU:HD11 0.47 1.691:D:31:LEU:CD1 1:D:54:PHE:CD1 0.46 2.991:E:22:ILE:CD1 1:E:23:GLY:N 0.46 2.731:E:74:VAL:O 1:E:77:ALA:HB3 0.46 2.111:I:74:VAL:O 1:I:77:ALA:HB3 0.46 2.11
2:M:158:PHE:O 2:M:161:ILE:HG12 0.46 2.111:B:74:VAL:O 1:B:77:ALA:HB3 0.46 2.101:C:22:ILE:C 1:C:22:ILE:HD12 0.46 2.31
1:C:31:LEU:CD1 1:C:54:PHE:CD1 0.46 2.991:K:11:MET:O 1:K:15:VAL:HG23 0.46 2.101:L:17:MET:HA 1:L:17:MET:CE 0.46 2.381:A:31:LEU:CD1 1:A:54:PHE:CD1 0.46 2.991:B:24:ALA:HB1 1:B:58:GLY:O 0.46 2.111:C:24:ALA:HB1 1:C:58:GLY:O 0.46 2.111:F:31:LEU:CD1 1:F:54:PHE:CD1 0.46 2.991:G:11:MET:O 1:G:15:VAL:HG23 0.46 2.101:G:24:ALA:HB1 1:G:58:GLY:O 0.46 2.111:H:74:VAL:O 1:H:77:ALA:HB3 0.46 2.10
1:A:22:ILE:HD12 1:A:22:ILE:C 0.46 2.311:B:4:LEU:HD22 1:B:4:LEU:N 0.46 2.251:F:31:LEU:HD13 1:F:54:PHE:CD1 0.46 2.441:H:22:ILE:HD12 1:H:22:ILE:C 0.46 2.311:J:62:ALA:C 1:J:64:PRO:CD 0.46 2.83
1:L:17:MET:HE1 1:L:67:ALA:HB3 0.46 1.871:A:74:VAL:O 1:A:77:ALA:HB3 0.46 2.11
1:F:24:ALA:HB1 1:F:58:GLY:O 0.46 2.111:H:49:LEU:HD12 1:H:49:LEU:C 0.46 2.311:J:18:GLY:O 1:J:22:ILE:CG2 0.46 2.642:M:158:PHE:O 2:M:161:ILE:CG1 0.46 2.64
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Atom-1 Atom-2 Clash(Å) Distance(Å)1:A:24:ALA:HB1 1:A:58:GLY:O 0.46 2.111:B:22:ILE:CD1 1:B:23:GLY:N 0.46 2.721:C:60:VAL:O 1:C:64:PRO:HD3 0.46 2.111:D:74:VAL:O 1:D:77:ALA:HB3 0.46 2.111:F:11:MET:O 1:F:15:VAL:HG23 0.46 2.101:F:12:ALA:O 1:F:16:MET:N 0.46 2.401:J:31:LEU:CD1 1:J:54:PHE:CD1 0.46 2.991:J:74:VAL:O 1:J:77:ALA:HB3 0.46 2.10
1:K:24:ALA:HB1 1:K:58:GLY:O 0.46 2.112:M:136:LEU:HB3 2:M:137:PRO:HD3 0.46 1.88
1:C:4:LEU:N 1:C:4:LEU:HD22 0.46 2.251:D:31:LEU:HD13 1:D:54:PHE:CD1 0.46 2.441:D:60:VAL:O 1:D:64:PRO:HD3 0.46 2.11
1:E:31:LEU:CD1 1:E:54:PHE:CD1 0.46 2.991:F:49:LEU:C 1:F:49:LEU:HD12 0.46 2.311:G:74:VAL:O 1:G:77:ALA:HB3 0.46 2.11
1:H:4:LEU:HD22 1:H:4:LEU:N 0.46 2.251:H:31:LEU:CD1 1:H:54:PHE:CD1 0.46 2.991:J:11:MET:O 1:J:15:VAL:HG23 0.46 2.101:E:11:MET:O 1:E:15:VAL:HG23 0.46 2.101:F:22:ILE:C 1:F:22:ILE:HD12 0.46 2.311:G:22:ILE:C 1:G:22:ILE:HD12 0.46 2.311:K:22:ILE:C 1:K:22:ILE:HD12 0.46 2.312:M:156:GLY:O 2:M:159:ILE:CG2 0.46 2.642:M:237:LEU:O 2:M:240:PRO:HD2 0.46 2.101:D:15:VAL:O 1:D:19:LEU:CB 0.46 2.641:I:31:LEU:CD1 1:I:54:PHE:CD1 0.46 2.991:J:60:VAL:O 1:J:64:PRO:HD3 0.46 2.111:K:60:VAL:O 1:K:64:PRO:HD3 0.46 2.111:L:52:GLN:HA 1:L:55:ILE:HG22 0.46 1.881:L:63:ILE:CB 1:L:64:PRO:CD 0.46 2.941:A:15:VAL:O 1:A:19:LEU:CB 0.46 2.64
1:A:49:LEU:HD12 1:A:49:LEU:C 0.46 2.311:A:60:VAL:O 1:A:64:PRO:HD3 0.46 2.111:I:22:ILE:C 1:I:22:ILE:HD12 0.46 2.311:C:74:VAL:O 1:C:77:ALA:HB3 0.45 2.11
1:G:31:LEU:CD1 1:G:54:PHE:CD1 0.45 2.991:H:24:ALA:HB1 1:H:58:GLY:O 0.45 2.111:H:27:GLY:O 1:H:31:LEU:N 0.45 2.49
1:B:10:TYR:CE2 1:B:73:TYR:CZ 0.45 3.051:D:10:TYR:CE2 1:D:73:TYR:CZ 0.45 3.051:F:15:VAL:O 1:F:19:LEU:CB 0.45 2.64
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Page 27 Full wwPDB NMR Structure Validation Report 1C17
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Atom-1 Atom-2 Clash(Å) Distance(Å)1:G:10:TYR:CE2 1:G:73:TYR:CZ 0.45 3.051:L:63:ILE:CG2 1:L:64:PRO:HD3 0.45 2.421:B:15:VAL:O 1:B:19:LEU:CB 0.45 2.64
1:B:31:LEU:CD1 1:B:54:PHE:CD1 0.45 2.991:B:49:LEU:HD12 1:B:49:LEU:C 0.45 2.311:E:27:GLY:O 1:E:31:LEU:N 0.45 2.491:F:74:VAL:O 1:F:77:ALA:HB3 0.45 2.11
1:G:49:LEU:HD12 1:G:49:LEU:C 0.45 2.311:I:49:LEU:C 1:I:49:LEU:HD12 0.45 2.31
1:J:24:ALA:HB1 1:J:58:GLY:O 0.45 2.111:K:31:LEU:CD1 1:K:54:PHE:CD1 0.45 2.991:L:19:LEU:CD1 1:L:20:ALA:N 0.45 2.782:M:141:VAL:CG1 2:M:223:ILE:CD1 0.45 2.942:M:140:ARG:C 2:M:143:PRO:HD2 0.45 2.321:C:15:VAL:O 1:C:19:LEU:CB 0.45 2.641:J:10:TYR:CE2 1:J:73:TYR:CZ 0.45 3.051:J:76:PHE:CD1 1:J:76:PHE:C 0.45 2.901:B:18:GLY:O 1:B:22:ILE:CG2 0.45 2.641:C:18:GLY:O 1:C:22:ILE:CG2 0.45 2.64
1:E:10:TYR:CE2 1:E:73:TYR:CZ 0.45 3.041:G:76:PHE:CD1 1:G:76:PHE:C 0.45 2.901:H:60:VAL:O 1:H:64:PRO:HD3 0.45 2.11
1:K:10:TYR:CE2 1:K:73:TYR:CZ 0.45 3.051:C:10:TYR:CE2 1:C:73:TYR:CZ 0.45 3.051:D:27:GLY:O 1:D:31:LEU:N 0.45 2.491:G:18:GLY:O 1:G:22:ILE:CG2 0.45 2.641:G:60:VAL:O 1:G:64:PRO:HD3 0.45 2.111:I:65:MET:HE3 1:I:65:MET:HA 0.45 1.871:J:4:LEU:HD22 1:J:4:LEU:N 0.45 2.251:K:27:GLY:O 1:K:31:LEU:N 0.45 2.491:A:18:GLY:O 1:A:22:ILE:CG2 0.45 2.641:C:76:PHE:C 1:C:76:PHE:CD1 0.45 2.90
1:D:65:MET:HE3 1:D:65:MET:HA 0.45 1.891:E:22:ILE:C 1:E:22:ILE:HD12 0.45 2.311:E:49:LEU:C 1:E:49:LEU:HD12 0.45 2.311:E:60:VAL:O 1:E:64:PRO:HD3 0.45 2.111:F:60:VAL:O 1:F:64:PRO:HD3 0.45 2.11
1:F:76:PHE:CD1 1:F:76:PHE:C 0.45 2.901:G:15:VAL:O 1:G:19:LEU:CB 0.45 2.64
1:I:19:LEU:HD23 1:J:18:GLY:HA3 0.45 1.861:K:12:ALA:O 1:K:16:MET:N 0.45 2.402:M:227:GLY:O 2:M:230:PRO:HD2 0.45 2.12
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Page 28 Full wwPDB NMR Structure Validation Report 1C17
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Atom-1 Atom-2 Clash(Å) Distance(Å)2:M:249:ILE:HD12 2:M:249:ILE:C 0.45 2.311:C:46:ILE:CD1 1:C:46:ILE:N 0.45 2.801:C:49:LEU:HD12 1:C:49:LEU:C 0.45 2.311:D:22:ILE:HD12 1:D:22:ILE:C 0.45 2.311:D:46:ILE:CD1 1:D:46:ILE:N 0.45 2.801:E:15:VAL:O 1:E:19:LEU:CB 0.45 2.64
1:E:24:ALA:HB1 1:E:58:GLY:O 0.45 2.111:F:10:TYR:CE2 1:F:73:TYR:CZ 0.45 3.041:H:46:ILE:CD1 1:H:46:ILE:N 0.45 2.801:I:27:GLY:O 1:I:31:LEU:N 0.45 2.49
1:I:24:ALA:HB1 1:I:58:GLY:O 0.45 2.111:B:46:ILE:N 1:B:46:ILE:CD1 0.45 2.801:B:60:VAL:O 1:B:64:PRO:HD3 0.45 2.11
1:D:24:ALA:HB1 1:D:58:GLY:O 0.45 2.111:E:46:ILE:N 1:E:46:ILE:CD1 0.45 2.801:I:15:VAL:O 1:I:19:LEU:CB 0.45 2.64
1:J:49:LEU:HD12 1:J:49:LEU:C 0.45 2.311:L:71:GLY:O 1:L:75:MET:HB2 0.45 2.122:M:126:LEU:N 2:M:127:PRO:CD 0.45 2.80
2:M:227:GLY:HA3 2:M:237:LEU:HD12 0.45 1.891:A:10:TYR:CE2 1:A:73:TYR:CZ 0.45 3.051:F:22:ILE:CD1 1:F:23:GLY:N 0.45 2.731:F:46:ILE:N 1:F:46:ILE:CD1 0.45 2.801:G:27:GLY:O 1:G:31:LEU:N 0.45 2.491:H:18:GLY:O 1:H:22:ILE:CG2 0.45 2.641:I:60:VAL:O 1:I:64:PRO:HD3 0.45 2.11
1:I:10:TYR:CE2 1:I:73:TYR:CZ 0.45 3.051:J:46:ILE:N 1:J:46:ILE:CD1 0.45 2.801:L:52:GLN:O 1:L:55:ILE:HG22 0.45 2.11
2:M:149:VAL:HG22 2:M:212:PHE:CE2 0.45 2.471:A:76:PHE:CD1 1:A:76:PHE:C 0.44 2.901:C:12:ALA:O 1:C:16:MET:N 0.44 2.401:H:76:PHE:C 1:H:76:PHE:CD1 0.44 2.901:I:76:PHE:CD1 1:I:76:PHE:C 0.44 2.901:J:15:VAL:O 1:J:19:LEU:CB 0.44 2.641:J:27:GLY:O 1:J:31:LEU:N 0.44 2.491:L:50:ARG:O 1:L:54:PHE:CD2 0.44 2.701:A:46:ILE:N 1:A:46:ILE:CD1 0.44 2.801:C:27:GLY:O 1:C:31:LEU:N 0.44 2.49
1:E:76:PHE:CD1 1:E:76:PHE:C 0.44 2.901:K:15:VAL:O 1:K:19:LEU:CB 0.44 2.641:K:49:LEU:C 1:K:49:LEU:HD12 0.44 2.31
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Page 29 Full wwPDB NMR Structure Validation Report 1C17
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Atom-1 Atom-2 Clash(Å) Distance(Å)1:L:46:ILE:N 1:L:47:PRO:CD 0.44 2.80
2:M:103:PRO:O 2:M:107:THR:HG23 0.44 2.131:L:77:ALA:N 2:M:224:LEU:HD22 0.44 2.261:A:12:ALA:O 1:A:16:MET:HB2 0.44 2.13
1:G:16:MET:HE3 1:G:72:LEU:HD12 0.44 1.821:H:10:TYR:CE2 1:H:73:TYR:CZ 0.44 3.041:B:76:PHE:CD1 1:B:76:PHE:C 0.44 2.901:H:12:ALA:O 1:H:16:MET:HB2 0.44 2.13
1:I:72:LEU:HD22 1:J:73:TYR:OH 0.44 2.121:F:12:ALA:O 1:F:16:MET:HB2 0.44 2.131:G:46:ILE:CD1 1:G:46:ILE:N 0.44 2.801:K:46:ILE:N 1:K:47:PRO:HD2 0.44 2.281:L:7:ASP:OD1 1:L:8:LEU:N 0.44 2.502:M:230:PRO:CB 2:M:236:ILE:HG21 0.44 2.431:B:12:ALA:O 1:B:16:MET:N 0.44 2.401:B:46:ILE:N 1:B:47:PRO:HD2 0.44 2.281:D:12:ALA:O 1:D:16:MET:HB2 0.44 2.131:D:76:PHE:C 1:D:76:PHE:CD1 0.44 2.901:F:18:GLY:O 1:F:22:ILE:CG2 0.44 2.641:G:12:ALA:O 1:G:16:MET:N 0.44 2.401:H:15:VAL:O 1:H:19:LEU:CB 0.44 2.641:I:12:ALA:O 1:I:16:MET:HB2 0.44 2.131:I:46:ILE:N 1:I:46:ILE:CD1 0.44 2.801:K:12:ALA:O 1:K:16:MET:HB2 0.44 2.131:D:49:LEU:C 1:D:49:LEU:HD12 0.44 2.311:E:12:ALA:O 1:E:16:MET:HB2 0.44 2.13
1:E:12:ALA:HB1 1:E:16:MET:HE2 0.44 1.891:F:46:ILE:N 1:F:47:PRO:HD2 0.44 2.281:H:46:ILE:N 1:H:47:PRO:HD2 0.44 2.28
1:K:46:ILE:CD1 1:K:46:ILE:N 0.44 2.801:K:76:PHE:CD1 1:K:76:PHE:C 0.44 2.901:E:18:GLY:O 1:E:22:ILE:CG2 0.44 2.641:L:62:ALA:O 1:L:66:ILE:HG12 0.44 2.111:A:22:ILE:CD1 1:A:23:GLY:N 0.44 2.731:C:65:MET:HE3 1:C:65:MET:HA 0.44 1.901:I:46:ILE:N 1:I:47:PRO:HD2 0.44 2.28
1:J:22:ILE:HD12 1:J:22:ILE:C 0.44 2.311:A:65:MET:HE3 1:A:65:MET:HA 0.43 1.891:G:12:ALA:O 1:G:16:MET:HB2 0.43 2.131:J:8:LEU:HD21 1:K:11:MET:HB2 0.43 1.891:K:57:MET:CE 1:L:53:PHE:CE2 0.43 3.011:C:12:ALA:O 1:C:16:MET:HB2 0.43 2.13
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Atom-1 Atom-2 Clash(Å) Distance(Å)1:E:46:ILE:N 1:E:47:PRO:HD2 0.43 2.28
2:M:118:MET:O 2:M:122:PRO:CD 0.43 2.662:M:107:THR:HG22 2:M:159:ILE:HG12 0.43 1.88
1:A:46:ILE:N 1:A:47:PRO:HD2 0.43 2.281:L:4:LEU:O 1:L:7:ASP:OD1 0.43 2.362:M:225:ILE:O 2:M:229:LEU:HD23 0.43 2.141:D:46:ILE:N 1:D:47:PRO:HD2 0.43 2.28
1:E:65:MET:HE3 1:E:65:MET:HA 0.43 1.901:A:13:ALA:O 1:A:17:MET:HE2 0.43 2.121:B:12:ALA:O 1:B:16:MET:HB2 0.43 2.132:M:119:ASP:C 2:M:122:PRO:HD2 0.43 2.332:M:249:ILE:CD1 2:M:250:THR:N 0.43 2.741:B:27:GLY:O 1:B:31:LEU:N 0.43 2.491:B:41:ARG:N 1:B:41:ARG:HD2 0.43 2.291:G:46:ILE:N 1:G:47:PRO:HD2 0.43 2.28
1:L:70:LEU:HD23 1:L:70:LEU:C 0.43 2.342:M:97:LYS:N 2:M:97:LYS:HD2 0.43 2.291:F:41:ARG:N 1:F:41:ARG:HD2 0.43 2.291:J:46:ILE:N 1:J:47:PRO:HD2 0.43 2.281:L:63:ILE:HB 1:L:64:PRO:CD 0.43 2.412:M:121:LEU:N 2:M:122:PRO:CD 0.43 2.822:M:123:ILE:O 2:M:127:PRO:CD 0.43 2.672:M:216:TYR:O 2:M:220:LEU:HD23 0.43 2.122:M:251:LEU:C 2:M:251:LEU:CD2 0.43 2.871:D:18:GLY:O 1:D:22:ILE:CG2 0.43 2.641:D:22:ILE:CD1 1:D:23:GLY:N 0.43 2.731:J:12:ALA:O 1:J:16:MET:HB2 0.43 2.131:K:18:GLY:O 1:K:22:ILE:CG2 0.43 2.641:K:41:ARG:N 1:K:41:ARG:HD2 0.43 2.292:M:239:VAL:N 2:M:240:PRO:CD 0.43 2.821:C:46:ILE:N 1:C:47:PRO:HD2 0.43 2.281:E:41:ARG:N 1:E:41:ARG:HD2 0.43 2.291:I:18:GLY:O 1:I:22:ILE:CG2 0.43 2.641:H:41:ARG:N 1:H:41:ARG:HD2 0.42 2.291:I:41:ARG:HD2 1:I:41:ARG:N 0.42 2.291:L:31:LEU:HD12 1:L:34:LYS:HD2 0.42 1.912:M:102:ALA:N 2:M:103:PRO:CD 0.42 2.821:G:9:LEU:HD21 1:G:73:TYR:HA 0.42 1.911:I:9:LEU:HD21 1:I:73:TYR:HA 0.42 1.912:M:99:LYS:O 2:M:103:PRO:CD 0.42 2.67
2:M:243:ILE:HG23 2:M:244:PHE:CD1 0.42 2.452:M:247:LEU:C 2:M:247:LEU:CD1 0.42 2.87
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Page 31 Full wwPDB NMR Structure Validation Report 1C17
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Atom-1 Atom-2 Clash(Å) Distance(Å)1:L:36:LEU:HD11 1:L:49:LEU:HD13 0.42 1.912:M:243:ILE:O 2:M:246:ILE:CG2 0.42 2.671:C:9:LEU:HD21 1:C:73:TYR:HA 0.42 1.911:F:27:GLY:O 1:F:31:LEU:N 0.42 2.49
1:G:65:MET:HE3 1:G:65:MET:HA 0.42 1.922:M:119:ASP:O 2:M:122:PRO:HG2 0.42 2.142:M:163:PHE:O 2:M:166:ILE:CG2 0.42 2.65
2:M:259:LEU:CD2 2:M:259:LEU:C 0.42 2.881:C:41:ARG:N 1:C:41:ARG:HD2 0.42 2.291:D:9:LEU:HD21 1:D:73:TYR:HA 0.42 1.911:J:41:ARG:HD2 1:J:41:ARG:N 0.42 2.291:K:57:MET:CE 1:L:53:PHE:CZ 0.42 3.022:M:264:LEU:CD2 2:M:264:LEU:C 0.42 2.881:B:65:MET:HE3 1:B:65:MET:HA 0.42 1.921:B:9:LEU:HD21 1:B:73:TYR:HA 0.42 1.911:I:16:MET:HE1 1:I:72:LEU:HD12 0.42 1.851:K:13:ALA:O 1:K:17:MET:CE 0.42 2.682:M:107:THR:O 2:M:110:VAL:CG1 0.42 2.682:M:124:ASP:C 2:M:127:PRO:HD2 0.42 2.341:A:9:LEU:HD21 1:A:73:TYR:HA 0.42 1.911:J:22:ILE:CD1 1:J:23:GLY:N 0.42 2.732:M:105:ALA:O 2:M:108:ILE:HG12 0.42 2.141:C:35:PHE:HD1 1:D:36:LEU:HD22 0.42 1.73
2:M:107:THR:HG22 2:M:159:ILE:CG1 0.42 2.452:M:151:LEU:CD2 2:M:151:LEU:C 0.42 2.882:M:246:ILE:O 2:M:249:ILE:HG13 0.42 2.151:C:13:ALA:O 1:C:17:MET:CE 0.42 2.68
1:C:16:MET:HE1 1:C:72:LEU:HD12 0.42 1.871:E:13:ALA:O 1:E:17:MET:CE 0.42 2.68
1:G:41:ARG:HD2 1:G:41:ARG:N 0.42 2.291:H:9:LEU:HD21 1:H:73:TYR:HA 0.42 1.911:I:13:ALA:O 1:I:17:MET:CE 0.42 2.681:B:13:ALA:O 1:B:17:MET:CE 0.42 2.68
1:B:12:ALA:HB1 1:B:16:MET:HE2 0.42 1.901:D:13:ALA:O 1:D:17:MET:CE 0.42 2.68
1:D:41:ARG:HD2 1:D:41:ARG:N 0.42 2.291:G:13:ALA:O 1:G:17:MET:CE 0.42 2.681:H:1:MET:HG3 1:I:3:ASN:OD1 0.42 2.151:K:9:LEU:HD21 1:K:73:TYR:HA 0.42 1.911:A:13:ALA:O 1:A:17:MET:CE 0.41 2.682:M:109:PHE:O 2:M:112:VAL:CG1 0.41 2.682:M:146:ASP:O 2:M:149:VAL:CG1 0.41 2.68
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Atom-1 Atom-2 Clash(Å) Distance(Å)2:M:229:LEU:N 2:M:230:PRO:CD 0.41 2.821:A:41:ARG:N 1:A:41:ARG:HD2 0.41 2.291:H:13:ALA:O 1:H:17:MET:CE 0.41 2.682:M:136:LEU:N 2:M:137:PRO:CD 0.41 2.831:G:49:LEU:O 1:G:52:GLN:CG 0.41 2.691:J:9:LEU:HD21 1:J:73:TYR:HA 0.41 1.911:L:55:ILE:HG23 1:L:56:VAL:N 0.41 2.292:M:208:GLY:O 2:M:211:LEU:HG 0.41 2.161:A:27:GLY:O 1:A:31:LEU:N 0.41 2.491:B:49:LEU:O 1:B:52:GLN:CG 0.41 2.691:E:49:LEU:O 1:E:52:GLN:CG 0.41 2.691:F:49:LEU:O 1:F:52:GLN:CG 0.41 2.691:I:26:ILE:O 1:I:30:ILE:N 0.41 2.531:J:12:ALA:O 1:J:16:MET:N 0.41 2.401:J:13:ALA:O 1:J:17:MET:CE 0.41 2.68
1:L:42:GLN:HB3 1:L:45:LEU:HD13 0.41 1.922:M:133:VAL:HG12 2:M:137:PRO:HD3 0.41 1.92
1:A:26:ILE:O 1:A:30:ILE:N 0.41 2.531:L:55:ILE:CG2 1:L:56:VAL:N 0.41 2.84
2:M:222:PHE:CD2 2:M:244:PHE:HB3 0.41 2.512:M:259:LEU:O 2:M:262:VAL:CG1 0.41 2.681:C:35:PHE:CZ 1:C:50:ARG:HD2 0.41 2.511:G:35:PHE:CZ 1:G:50:ARG:HD2 0.41 2.511:I:49:LEU:O 1:I:52:GLN:CG 0.41 2.691:L:36:LEU:O 1:L:40:ALA:CB 0.41 2.68
1:L:44:ASP:OD1 1:L:44:ASP:O 0.41 2.382:M:155:LEU:CD1 2:M:155:LEU:C 0.41 2.892:M:257:MET:O 2:M:260:THR:CG2 0.41 2.691:E:21:ALA:HA 1:E:62:ALA:HB2 0.41 1.931:F:13:ALA:O 1:F:17:MET:CE 0.41 2.68
1:F:9:LEU:HD21 1:F:73:TYR:HA 0.41 1.911:D:18:GLY:O 1:D:22:ILE:CG1 0.41 2.691:H:18:GLY:O 1:H:22:ILE:CG1 0.41 2.691:I:35:PHE:CZ 1:I:50:ARG:HD2 0.41 2.51
2:M:246:ILE:CD1 2:M:249:ILE:HD11 0.41 2.412:M:258:VAL:O 2:M:261:ILE:HG12 0.41 2.161:A:18:GLY:O 1:A:22:ILE:CG1 0.41 2.691:F:35:PHE:CZ 1:F:50:ARG:HD2 0.41 2.511:K:49:LEU:O 1:K:52:GLN:CG 0.41 2.691:L:67:ALA:O 1:L:71:GLY:N 0.41 2.541:A:49:LEU:O 1:A:52:GLN:CG 0.41 2.691:B:21:ALA:HA 1:B:62:ALA:HB2 0.41 1.93
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Atom-1 Atom-2 Clash(Å) Distance(Å)1:F:18:GLY:O 1:F:22:ILE:CG1 0.41 2.691:I:18:GLY:O 1:I:22:ILE:CG1 0.41 2.691:J:35:PHE:CZ 1:J:50:ARG:HD2 0.41 2.511:C:18:GLY:O 1:C:22:ILE:CG1 0.40 2.691:E:35:PHE:CZ 1:E:50:ARG:HD2 0.40 2.511:L:13:ALA:O 1:L:17:MET:HG2 0.40 2.152:M:256:PHE:O 2:M:256:PHE:CD1 0.40 2.741:D:21:ALA:HA 1:D:62:ALA:HB2 0.40 1.931:H:12:ALA:HB1 1:H:16:MET:HE1 0.40 1.931:H:49:LEU:O 1:H:52:GLN:CG 0.40 2.691:I:20:ALA:CB 1:I:65:MET:CG 0.40 2.991:J:49:LEU:O 1:J:52:GLN:CG 0.40 2.691:K:18:GLY:O 1:K:22:ILE:CG1 0.40 2.691:L:75:MET:O 1:L:79:ALA:N 0.40 2.522:M:123:ILE:O 2:M:127:PRO:HD3 0.40 2.15
2:M:133:VAL:CG2 2:M:133:VAL:O 0.40 2.681:C:49:LEU:O 1:C:52:GLN:CG 0.40 2.69
1:D:35:PHE:CD1 1:E:36:LEU:CD2 0.40 3.001:E:47:PRO:O 1:E:51:THR:N 0.40 2.461:K:35:PHE:CZ 1:K:50:ARG:HD2 0.40 2.512:M:120:LEU:HA 2:M:123:ILE:CG2 0.40 2.471:D:35:PHE:CZ 1:D:50:ARG:HD2 0.40 2.511:D:49:LEU:O 1:D:52:GLN:CG 0.40 2.691:E:18:GLY:O 1:E:22:ILE:CG1 0.40 2.691:G:18:GLY:O 1:G:22:ILE:CG1 0.40 2.691:H:26:ILE:O 1:H:30:ILE:N 0.40 2.53
2:M:118:MET:O 2:M:122:PRO:HD3 0.40 2.162:M:212:PHE:CD1 2:M:212:PHE:C 0.40 2.952:M:223:ILE:HG23 2:M:224:LEU:N 0.40 2.321:B:18:GLY:O 1:B:22:ILE:CG1 0.40 2.69
1:E:9:LEU:HD21 1:E:73:TYR:HA 0.40 1.911:H:35:PHE:CZ 1:H:50:ARG:HD2 0.40 2.511:L:27:GLY:O 1:L:31:LEU:N 0.40 2.531:L:44:ASP:C 1:L:45:LEU:HD12 0.40 2.37
2:M:126:LEU:HD21 2:M:235:TRP:HA 0.40 1.922:M:258:VAL:O 2:M:261:ILE:CG1 0.40 2.70
Page 34 Full wwPDB NMR Structure Validation Report 1C17
6.3 Torsion angles iO
6.3.1 Protein backbone iO
In the following table, the Percentiles column shows the percent Ramachandran outliers of the chainas a percentile score with respect to all PDB entries followed by that with respect to all NMRentries. The Analysed column shows the number of residues for which the backbone conformationwas analysed and the total number of residues.
Mol Chain Analysed Favoured Allowed Outliers Percentiles
1 A 77/79 (97%) 65 (84%) 10 (13%) 2 (3%) 8 44
1 B 77/79 (97%) 65 (84%) 10 (13%) 2 (3%) 8 44
1 C 77/79 (97%) 65 (84%) 10 (13%) 2 (3%) 8 44
1 D 77/79 (97%) 65 (84%) 10 (13%) 2 (3%) 8 44
1 E 77/79 (97%) 65 (84%) 10 (13%) 2 (3%) 8 44
1 F 77/79 (97%) 65 (84%) 10 (13%) 2 (3%) 8 44
1 G 77/79 (97%) 65 (84%) 10 (13%) 2 (3%) 8 44
1 H 77/79 (97%) 65 (84%) 10 (13%) 2 (3%) 8 44
1 I 77/79 (97%) 65 (84%) 10 (13%) 2 (3%) 8 44
1 J 77/79 (97%) 65 (84%) 10 (13%) 2 (3%) 8 44
1 K 77/79 (97%) 65 (84%) 10 (13%) 2 (3%) 8 44
1 L 77/79 (97%) 66 (86%) 10 (13%) 1 (1%) 16 63
2 M 138/177 (78%) 122 (88%) 14 (10%) 2 (1%) 15 61
All All 1062/1125 (94%) 903 (85%) 134 (13%) 25 (2%) 9 46
All 25 Ramachandran outliers are listed below. They are sorted by the frequency of occurrence inthe ensemble.
Mol Chain Res Type1 E 39 ALA1 I 64 PRO1 F 39 ALA1 D 64 PRO1 I 39 ALA1 A 64 PRO2 M 234 GLN1 J 39 ALA1 H 64 PRO1 B 39 ALA1 D 39 ALA
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Page 35 Full wwPDB NMR Structure Validation Report 1C17
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Mol Chain Res Type1 F 64 PRO1 E 64 PRO1 G 39 ALA2 M 97 LYS1 B 64 PRO1 G 64 PRO1 H 39 ALA1 J 64 PRO1 C 64 PRO1 K 64 PRO1 K 39 ALA1 L 63 ILE1 A 39 ALA1 C 39 ALA
6.3.2 Protein sidechains iO
In the following table, the Percentiles column shows the percent sidechain outliers of the chainas a percentile score with respect to all PDB entries followed by that with respect to all NMRentries. The Analysed column shows the number of residues for which the sidechain conformationwas analysed and the total number of residues.
Mol Chain Analysed Rotameric Outliers Percentiles
1 A 56/56 (100%) 49 (88%) 7 (12%) 8 50
1 B 56/56 (100%) 49 (88%) 7 (12%) 8 50
1 C 56/56 (100%) 49 (88%) 7 (12%) 8 50
1 D 56/56 (100%) 49 (88%) 7 (12%) 8 50
1 E 56/56 (100%) 49 (88%) 7 (12%) 8 50
1 F 56/56 (100%) 49 (88%) 7 (12%) 8 50
1 G 56/56 (100%) 49 (88%) 7 (12%) 8 50
1 H 56/56 (100%) 49 (88%) 7 (12%) 8 50
1 I 56/56 (100%) 49 (88%) 7 (12%) 8 50
1 J 56/56 (100%) 49 (88%) 7 (12%) 8 50
1 K 56/56 (100%) 49 (88%) 7 (12%) 8 50
1 L 56/56 (100%) 54 (96%) 2 (4%) 38 86
2 M 125/154 (81%) 123 (98%) 2 (2%) 64 94
All All 797/826 (96%) 716 (90%) 81 (10%) 11 56
Page 36 Full wwPDB NMR Structure Validation Report 1C17
All 81 residues with a non-rotameric sidechain are listed below. They are sorted by the frequencyof occurrence in the ensemble.
Mol Chain Res Type1 J 31 LEU1 H 49 LEU1 L 75 MET1 H 2 GLU1 J 49 LEU1 A 70 LEU1 K 50 ARG1 F 70 LEU1 I 2 GLU1 C 31 LEU1 F 2 GLU1 K 2 GLU1 B 31 LEU1 G 2 GLU1 K 70 LEU1 J 8 LEU1 I 50 ARG1 E 8 LEU1 J 50 ARG1 L 7 ASP1 A 2 GLU1 D 41 ARG1 D 50 ARG1 B 50 ARG1 D 49 LEU1 E 49 LEU1 D 8 LEU1 F 8 LEU1 K 41 ARG1 E 31 LEU1 A 8 LEU1 B 8 LEU1 A 49 LEU1 B 41 ARG1 C 8 LEU1 E 70 LEU1 C 70 LEU1 A 31 LEU1 E 41 ARG1 F 31 LEU1 J 41 ARG
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Mol Chain Res Type1 E 50 ARG1 G 41 ARG1 K 49 LEU1 D 2 GLU1 G 8 LEU1 H 8 LEU1 C 2 GLU2 M 97 LYS1 J 70 LEU1 C 49 LEU1 H 70 LEU1 A 50 ARG1 G 50 ARG1 B 70 LEU1 C 50 ARG1 H 50 ARG1 F 49 LEU1 I 8 LEU1 D 31 LEU1 F 50 ARG1 A 41 ARG1 F 41 ARG1 I 70 LEU1 G 49 LEU1 K 8 LEU1 B 49 LEU1 I 41 ARG1 I 31 LEU1 C 41 ARG1 B 2 GLU1 H 41 ARG1 K 31 LEU2 M 99 LYS1 E 2 GLU1 J 2 GLU1 G 70 LEU1 I 49 LEU1 D 70 LEU1 H 31 LEU1 G 31 LEU
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6.3.3 RNA iO
There are no RNA molecules in this entry.
6.4 Non-standard residues in protein, DNA, RNA chains iO
There are no non-standard protein/DNA/RNA residues in this entry.
6.5 Carbohydrates iO
There are no carbohydrates in this entry.
6.6 Ligand geometry iO
There are no ligands in this entry.
6.7 Other polymers iO
There are no such molecules in this entry.
6.8 Polymer linkage issues iO
There are no chain breaks in this entry.
Page 39 Full wwPDB NMR Structure Validation Report 1C17
7 Chemical shift validation iO
No chemical shift data were provided