Project name: cfc7c7999b490f0

Status: done

Started: 2026-04-20 13:04:35
Chain sequence(s) H: EVQLVESGGGLVKPGGSLKVSCAASGFDGDRYVLSWVRQTPEKRLEWVATIDSFGISTYYPDSVKGRFTISRDNAKNTLYLQMSSLRSEDTAMYYCARWDYLGDGVPYYWGAGTTVTVSS
L: DIVMTQSHKFMSTSVGDRVSITCGTSSSPGGYFHWYQEKPGQCPKLLIYKMSARALGVPDRLTGSGSGTDFTLTISNVESEDLADYFCAGPNPIGYNFGGGTKLEIK
input PDB
Selected Chain(s) L,H
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cfc7c7999b490f0/tmp/folded.pdb                (00:02:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:13)
Show buried residues
Minimal score value
-3.5282
Maximal score value
2.3911
Average score
-0.5943
Total score value
-134.9146
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 D L -1.4573
2 I L -0.0692
3 V L 1.2474
4 M L 0.0000
5 T L -0.2421
6 Q L -0.8779
7 S L -1.0424
8 H L -1.4745
9 K L -1.5798
10 F L 0.3071
11 M L -0.1589
12 S L -0.4459
13 T L 0.0000
14 S L -1.1241
15 V L -0.3349
16 G L -1.6951
17 D L -2.8082
18 R L -2.9650
19 V L 0.0000
20 S L -0.4801
21 I L 0.0000
22 T L -0.7491
23 C L 0.0000
24 G L -0.8049
25 T L 0.0000
26 S L -0.2324
27 S L -0.6106
28 S L -0.7719
29 P L 0.0000
30 G L -0.5730
31 G L -0.5598
32 Y L 0.1335
33 F L 0.0000
34 H L 0.0000
35 W L 0.0000
36 Y L 0.0000
37 Q L 0.0000
38 E L -1.3167
39 K L -1.4437
40 P L -1.0478
41 G L -1.0609
42 Q L -1.4161
43 C L -0.8478
44 P L 0.0000
45 K L -1.5427
46 L L 0.0000
47 L L 0.0000
48 I L 0.0000
49 Y L -0.5009
50 K L -1.4516
51 M L -0.7633
52 S L -0.8748
53 A L -0.6524
54 R L -0.9863
55 A L 0.0000
56 L L 1.1993
57 G L 0.0180
58 V L -0.2543
59 P L -0.9855
60 D L -2.0999
61 R L -1.7066
62 L L 0.0000
63 T L -0.7302
64 G L 0.0000
65 S L -0.7946
66 G L -1.0396
67 S L -1.1027
68 G L -1.2268
69 T L -1.3938
70 D L -2.1951
71 F L 0.0000
72 T L -0.6085
73 L L 0.0000
74 T L -0.6572
75 I L 0.0000
76 S L -2.1983
77 N L -2.5353
78 V L 0.0000
79 E L -1.6768
80 S L -1.1043
81 E L -1.9242
82 D L 0.0000
83 L L -0.7598
84 A L 0.0000
85 D L -0.9024
86 Y L 0.0000
87 F L 0.0000
88 C L 0.0000
89 A L 0.0000
90 G L 0.0000
91 P L -0.0336
92 N L -0.5399
93 P L -0.5405
94 I L 0.0380
95 G L 0.0000
96 Y L 0.0000
97 N L -0.1682
98 F L -0.1570
99 G L 0.0000
100 G L -2.1168
101 G L 0.0000
102 T L 0.0000
103 K L -0.8386
104 L L 0.0000
105 E L -0.9072
106 I L -1.0344
107 K L -1.5362
1 E H -2.2106
2 V H -1.4161
3 Q H -1.2335
4 L H 0.0000
5 V H 1.4264
6 E H 0.0000
7 S H -0.1804
8 G H -0.9127
9 G H -0.4141
10 G H 0.2615
11 L H 1.1030
12 V H -0.2319
13 K H -1.7474
14 P H -1.6436
15 G H -1.3105
16 G H -0.8893
17 S H -1.0666
18 L H -0.8684
19 K H -1.8402
20 V H 0.0000
21 S H -0.2466
22 C H 0.0000
23 A H 0.0627
24 A H 0.0000
25 S H -1.3306
26 G H -1.7241
27 F H -1.8629
28 D H -2.8292
29 G H 0.0000
30 D H -2.3160
31 R H -2.3319
32 Y H -0.8142
33 V H 0.0000
34 L H 0.0000
35 S H 0.0000
36 W H 0.0000
37 V H 0.0000
38 R H 0.0000
39 Q H 0.0000
40 T H 0.0000
41 P H -2.1598
42 E H -3.3102
43 K H -3.5282
44 R H -3.3677
45 L H 0.0000
46 E H -0.9806
47 W H 0.0000
48 V H 0.0000
49 A H 0.0000
50 T H 0.0000
51 I H 0.0000
52 D H 0.5561
53 S H 0.0000
54 F H 1.6445
55 G H 1.2012
56 I H 2.3911
57 S H 1.2228
58 T H 0.6579
59 Y H 0.1234
60 Y H -0.7220
61 P H -1.3438
62 D H -2.5465
63 S H -1.8690
64 V H 0.0000
65 K H -2.6397
66 G H -1.7650
67 R H -1.4710
68 F H 0.0000
69 T H -0.7578
70 I H 0.0000
71 S H -0.0692
72 R H -0.4221
73 D H -1.2226
74 N H -1.8687
75 A H -1.5780
76 K H -2.0793
77 N H -1.9370
78 T H -0.6970
79 L H 0.0000
80 Y H -0.3220
81 L H 0.0000
82 Q H -1.1756
83 M H 0.0000
84 S H -0.9519
85 S H -0.9869
86 L H 0.0000
87 R H -2.1394
88 S H -1.8969
89 E H -2.3107
90 D H 0.0000
91 T H -0.6794
92 A H 0.0000
93 M H -0.0313
94 Y H 0.0000
95 Y H 0.0000
96 C H 0.0000
97 A H 0.0000
98 R H 0.0000
99 W H 0.0000
100 D H -0.6225
101 Y H 0.3515
102 L H 0.1987
103 G H -0.6828
104 D H -1.4366
105 G H 0.0000
106 V H -0.0781
107 P H 0.0000
108 Y H 0.1765
109 Y H -0.1470
110 W H 0.0000
111 G H 0.0000
112 A H 0.1311
113 G H 0.2408
114 T H 0.0495
115 T H 0.0627
116 V H 0.0000
117 T H -0.1603
118 V H 0.0000
119 S H -0.8021
120 S H -0.8094
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 -0.5641 4.3388 View CSV PDB
4.5 -0.6226 4.2283 View CSV PDB
5.0 -0.6882 4.1039 View CSV PDB
5.5 -0.7492 3.9742 View CSV PDB
6.0 -0.7942 3.8427 View CSV PDB
6.5 -0.8166 3.7896 View CSV PDB
7.0 -0.8192 3.7774 View CSV PDB
7.5 -0.8099 3.7663 View CSV PDB
8.0 -0.7931 3.7577 View CSV PDB
8.5 -0.7679 3.7527 View CSV PDB
9.0 -0.7317 3.7505 View CSV PDB