Project name: 3c641f06865667e

Status: done

Started: 2026-04-21 06:38:42
Chain sequence(s) H: EVQLVESGGGLVKPGGSLKVSCAASGFSFGRDVLSWVRQTPEKRLEWVATINSYDPGTYYPDSVKGRFTISRDNAKNTLYLQMSSLRSEDTAMYYCARAGYGAGANFGWGAGTTVTVSS
L: DIVMTQSHKFMSTSVGDRVSITCKWSQGGTNDLYWYQEKPGQCPKLLIYRANMTIGGVPDRLTGSGSGTDFTLTISNVESEDLADYFCLQFNFDPGAFGGGTKLEIK
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[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                                          (00:02:39)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3c641f06865667e/tmp/folded.pdb                (00:02:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:06)
Show buried residues
Minimal score value
-3.0942
Maximal score value
1.4217
Average score
-0.6944
Total score value
-156.9434
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 -1.6865
2 I L -0.4790
3 V L 0.5151
4 M L 0.0000
5 T L -0.9550
6 Q L -1.3902
7 S L -1.2359
8 H L -1.4178
9 K L -1.5218
10 F L 0.3874
11 M L -0.1588
12 S L -0.3860
13 T L 0.0000
14 S L -0.7120
15 V L -0.1093
16 G L -1.4275
17 D L -2.2233
18 R L -2.6837
19 V L 0.0000
20 S L -0.4899
21 I L 0.0000
22 T L -0.9634
23 C L 0.0000
24 K L -2.2036
25 W L 0.0000
26 S L -1.1495
27 Q L -1.4799
28 G L 0.0000
29 G L -0.9031
30 T L -0.6058
31 N L -1.0339
32 D L 0.0000
33 L L 0.0000
34 Y L 0.0000
35 W L 0.0000
36 Y L 0.0000
37 Q L 0.0000
38 E L -0.9677
39 K L -1.4123
40 P L -0.9873
41 G L -1.1985
42 Q L -1.6152
43 C L -0.6704
44 P L 0.0000
45 K L -1.2319
46 L L 0.0000
47 L L 0.0000
48 I L 0.0000
49 Y L -0.1687
50 R L -0.8753
51 A L 0.0000
52 N L -1.4386
53 M L -0.4513
54 T L -0.5787
55 I L -0.5111
56 G L -0.7715
57 G L -0.8143
58 V L -0.7875
59 P L -1.1268
60 D L -2.0349
61 R L -1.8002
62 L L 0.0000
63 T L -0.8402
64 G L 0.0000
65 S L -1.0564
66 G L -1.3865
67 S L -1.1687
68 G L -1.2568
69 T L -1.6716
70 D L -1.9309
71 F L 0.0000
72 T L -0.8528
73 L L 0.0000
74 T L -0.6655
75 I L 0.0000
76 S L -2.0990
77 N L -2.3596
78 V L 0.0000
79 E L -1.5219
80 S L -1.0273
81 E L -1.8857
82 D L 0.0000
83 L L -0.4932
84 A L 0.0000
85 D L 0.0000
86 Y L 0.0000
87 F L 0.0000
88 C L 0.0000
89 L L 0.0000
90 Q L 0.0000
91 F L -0.0631
92 N L -0.4770
93 F L -0.7902
94 D L -1.7765
95 P L -1.3188
96 G L -0.5685
97 A L 0.0000
98 F L -0.0024
99 G L 0.0000
100 G L -1.9582
101 G L -1.3020
102 T L 0.0000
103 K L -0.6841
104 L L 0.0000
105 E L -0.5655
106 I L -0.2408
107 K L -1.3904
1 E H -2.2462
2 V H -1.5952
3 Q H -1.2866
4 L H 0.0000
5 V H 1.4217
6 E H 0.0000
7 S H -0.1956
8 G H -0.9121
9 G H -0.3906
10 G H 0.3007
11 L H 1.1079
12 V H -0.2878
13 K H -1.8316
14 P H -1.7785
15 G H -1.4224
16 G H -0.9792
17 S H -1.0841
18 L H -0.8364
19 K H -1.7574
20 V H 0.0000
21 S H -0.2556
22 C H 0.0000
23 A H -0.0779
24 A H 0.0000
25 S H -1.0962
26 G H -1.4361
27 F H -1.0368
28 S H -1.0244
29 F H 0.0000
30 G H -1.6823
31 R H -2.0340
32 D H -0.7676
33 V H -0.1794
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 -1.3381
40 T H 0.0000
41 P H -1.9512
42 E H -3.0016
43 K H -2.8559
44 R H -3.0942
45 L H 0.0000
46 E H -0.9015
47 W H 0.0000
48 V H 0.0000
49 A H 0.0000
50 T H -0.0376
51 I H 0.0000
52 N H -0.7575
53 S H -0.8684
54 Y H -0.2581
55 D H -1.5788
56 P H -0.9278
57 G H -0.6057
58 T H -0.1400
59 Y H -0.1851
60 Y H -0.9563
61 P H -1.6147
62 D H -2.5176
63 S H -1.8122
64 V H 0.0000
65 K H -2.5677
66 G H -1.6966
67 R H -1.3183
68 F H 0.0000
69 T H -0.6413
70 I H 0.0000
71 S H -0.5291
72 R H -1.2521
73 D H -1.8680
74 N H -2.5977
75 A H -1.7327
76 K H -2.5464
77 N H -2.0899
78 T H -1.1163
79 L H 0.0000
80 Y H -0.3490
81 L H 0.0000
82 Q H -0.9739
83 M H 0.0000
84 S H -0.9038
85 S H -1.0697
86 L H 0.0000
87 R H -2.3308
88 S H -2.0069
89 E H -2.3734
90 D H 0.0000
91 T H -0.7142
92 A H 0.0000
93 M H 0.0732
94 Y H 0.0000
95 Y H 0.0000
96 C H 0.0000
97 A H 0.0000
98 R H -0.3961
99 A H 0.0000
100 G H 0.3060
101 Y H 0.9423
102 G H -0.0452
103 A H -0.0566
104 G H 0.0000
105 A H -0.4065
106 N H -1.0597
107 F H 0.0000
108 G H -0.6583
109 W H 0.0000
110 G H 0.0000
111 A H 0.1877
112 G H 0.2739
113 T H 0.0665
114 T H 0.1006
115 V H 0.0000
116 T H -0.1401
117 V H 0.0000
118 S H -0.8903
119 S H -0.6878
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 -0.6361 1.8968 View CSV PDB
4.5 -0.6831 1.7131 View CSV PDB
5.0 -0.737 1.5121 View CSV PDB
5.5 -0.7871 1.3217 View CSV PDB
6.0 -0.8221 1.3157 View CSV PDB
6.5 -0.8358 1.3521 View CSV PDB
7.0 -0.8307 1.411 View CSV PDB
7.5 -0.8143 1.6593 View CSV PDB
8.0 -0.7914 1.9711 View CSV PDB
8.5 -0.7621 2.2786 View CSV PDB
9.0 -0.7249 2.582 View CSV PDB