Project name: 78aeba1751cfd66

Status: done

Started: 2026-03-26 10:19:30
Chain sequence(s) C: QIVMTQTPAIMFASPGEKVTMTCSASSFVSYMHWYQQKSGTSPKRWIFDTSKLASGVPTRFSGSGSGTSYSLTISNMEAEDAATYYCQQWRSDPYTFGGGTKLEIK
B: QVQLQQSGPELVKPGASVDISCKASGYTFTNYYIHWVRQRPGQGLEWIGWIYPGNVNTKYNEKFKGKATLTADKSSSTAYMQLSSLTSEDSAVYFCAREDHGSGFAYWGRGTLVTVSA
input PDB
Selected Chain(s) B,C
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:32)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/78aeba1751cfd66/tmp/folded.pdb                (00:02:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:46)
Show buried residues
Minimal score value
-3.4629
Maximal score value
1.4406
Average score
-0.6117
Total score value
-137.0266
Download the table (csv)

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
1 Q B -1.4839
2 V B -0.8619
3 Q B -1.9426
4 L B 0.0000
5 Q B -2.4621
6 Q B -1.6996
7 S B -1.2352
8 G B -0.8938
9 P B -0.0944
10 E B -0.2140
11 L B 0.9488
12 V B -0.2329
13 K B -1.5091
14 P B -1.0408
15 G B -1.0552
16 A B -0.8115
17 S B -1.1248
18 V B 0.0000
19 D B -2.1902
20 I B 0.0000
21 S B -1.0096
22 C B 0.0000
23 K B -2.1283
24 A B 0.0000
25 S B -1.3044
26 G B -1.0040
27 Y B -0.5223
28 T B -0.4586
29 F B 0.0000
30 T B -0.8947
31 N B -1.2862
32 Y B -0.4275
33 Y B 0.0455
34 I B 0.0000
35 H B 0.0000
36 W B 0.0000
37 V B 0.0000
38 R B -0.5024
39 Q B -0.8173
40 R B -1.4061
41 P B -0.9957
42 G B -1.3138
43 Q B -1.9035
44 G B -1.2613
45 L B 0.0000
46 E B -0.9585
47 W B 0.0000
48 I B 0.0000
49 G B 0.0000
50 W B -0.1211
51 I B 0.0000
52 Y B -0.0929
53 P B 0.0000
54 G B -1.1645
55 N B -1.1808
56 V B 0.1710
57 N B -0.9104
58 T B -0.6022
59 K B -1.6777
60 Y B -1.6934
61 N B 0.0000
62 E B -3.4629
63 K B -3.1699
64 F B 0.0000
65 K B -3.1400
66 G B -1.9235
67 K B -1.7285
68 A B 0.0000
69 T B -0.9594
70 L B 0.0000
71 T B -0.2416
72 A B -0.7288
73 D B -2.0155
74 K B -2.4050
75 S B -1.4301
76 S B -1.3443
77 S B -1.4895
78 T B 0.0000
79 A B 0.0000
80 Y B -0.5582
81 M B 0.0000
82 Q B -1.6203
83 L B 0.0000
84 S B -0.9659
85 S B -0.7994
86 L B 0.0000
87 T B -1.2145
88 S B -1.4150
89 E B -2.0283
90 D B 0.0000
91 S B -0.5340
92 A B 0.0000
93 V B 0.2825
94 Y B 0.0000
95 F B 0.0000
96 C B 0.0000
97 A B 0.0000
98 R B 0.0000
99 E B -0.4267
100 D B -0.9999
101 H B -1.3421
102 G B -1.1064
103 S B 0.0000
104 G B 0.0000
105 F B 0.0000
106 A B -0.3799
107 Y B -0.0872
108 W B -0.8039
109 G B 0.0000
110 R B -2.1966
111 G B 0.0000
112 T B 0.0000
113 L B 0.6269
114 V B 0.0000
115 T B 0.0771
116 V B 0.0000
117 S B -0.4289
118 A B -0.4698
1 Q C -1.3459
2 I C 0.0000
3 V C 1.2879
4 M C 0.0000
5 T C 0.0709
6 Q C -0.0685
7 T C -0.1968
8 P C 0.0170
9 A C 0.1820
10 I C 1.0706
11 M C 0.9945
12 F C 1.4210
13 A C 0.0000
14 S C -1.3223
15 P C -1.7767
16 G C -2.1194
17 E C -3.0008
18 K C -2.8620
19 V C 0.0000
20 T C -0.6887
21 M C 0.0000
22 T C -0.2747
23 C C 0.0000
24 S C 0.1198
25 A C 0.6318
26 S C 0.4926
27 S C 0.6455
28 F C 1.4406
29 V C 0.0000
30 S C -0.2741
31 Y C -0.3596
32 M C 0.0000
33 H C 0.0000
34 W C 0.0000
35 Y C 0.0000
36 Q C 0.0000
37 Q C -1.2942
38 K C -1.7230
39 S C -0.9128
40 G C -1.0828
41 T C -1.3218
42 S C -1.3162
43 P C 0.0000
44 K C -1.8581
45 R C -0.9041
46 W C 0.0000
47 I C 0.0000
48 F C -0.6290
49 D C -1.2577
50 T C -0.9183
51 S C -1.1246
52 K C -1.5212
53 L C -0.4954
54 A C 0.0000
55 S C -0.5150
56 G C -0.5197
57 V C 0.0000
58 P C -0.2975
59 T C -0.2542
60 R C -0.7857
61 F C 0.0000
62 S C -0.5566
63 G C -0.7013
64 S C -0.8459
65 G C -0.7041
66 S C -0.2374
67 G C 0.3250
68 T C 0.2809
69 S C -0.2692
70 Y C 0.0000
71 S C -0.3915
72 L C 0.0000
73 T C -0.6206
74 I C 0.0000
75 S C -1.6191
76 N C -2.1313
77 M C 0.0000
78 E C -1.6677
79 A C -1.4563
80 E C -2.1271
81 D C 0.0000
82 A C -1.1334
83 A C 0.0000
84 T C -0.8445
85 Y C 0.0000
86 Y C 0.0000
87 C C 0.0000
88 Q C 0.0000
89 Q C 0.0000
90 W C -0.7849
91 R C -1.6900
92 S C -1.6655
93 D C -2.4196
94 P C -1.9902
95 Y C -0.7815
96 T C -0.3280
97 F C 0.0000
98 G C 0.0000
99 G C -0.7798
100 G C -0.6463
101 T C 0.0000
102 K C -0.7776
103 L C 0.0000
104 E C -0.5365
105 I C -0.3959
106 K C -1.1307
Download PDB file
View in 3Dmol

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.587 3.5497 View CSV PDB
4.5 -0.6232 3.5068 View CSV PDB
5.0 -0.6652 3.4446 View CSV PDB
5.5 -0.703 3.3852 View CSV PDB
6.0 -0.7247 3.3616 View CSV PDB
6.5 -0.7214 3.4009 View CSV PDB
7.0 -0.6942 3.5066 View CSV PDB
7.5 -0.6515 3.6598 View CSV PDB
8.0 -0.6007 3.8365 View CSV PDB
8.5 -0.545 4.0219 View CSV PDB
9.0 -0.4852 4.2086 View CSV PDB