Project name: 51a71098eefe05f

Status: done

Started: 2026-04-20 06:18:17
Chain sequence(s) H: EVQLVESGGGLVKPGGSLKVSCAASDFIFRSYVLSWVRQTPEKRLEWVATINFGGYGTYYPDSVKGRFTISRDNAKNTLYLQMSSLRSEDTAMYYCARDFDGGNYYWGAGTTVTVSS
L: DIVMTQSHKFMSTSVGDRVSITCKLSSGTDYALYWYQEKPGQCPKLLIYDTETRLRGVPDRLTGSGSGTDFTLTISNVESEDLADYFCGQFSLLYYGFGGGTKLEIK
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                                          (00:03:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/51a71098eefe05f/tmp/folded.pdb                (00:03:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:55)
Show buried residues
Minimal score value
-2.9717
Maximal score value
2.4825
Average score
-0.5688
Total score value
-127.4008
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 -1.2183
2 I L 0.0368
3 V L 1.1275
4 M L 0.0000
5 T L -0.5998
6 Q L 0.0000
7 S L -0.9065
8 H L -1.1809
9 K L -1.4014
10 F L 0.4511
11 M L 0.0110
12 S L -0.4422
13 T L 0.0000
14 S L -0.8603
15 V L -0.0389
16 G L -1.2601
17 D L -2.1570
18 R L -2.6903
19 V L 0.0000
20 S L -0.5044
21 I L 0.0000
22 T L -0.8510
23 C L 0.0000
24 K L -1.6502
25 L L 0.0000
26 S L -0.4083
27 S L -0.7070
28 G L -1.3352
29 T L -1.0026
30 D L -1.6383
31 Y L -0.4624
32 A L -0.9109
33 L L 0.0000
34 Y L 0.0000
35 W L 0.0000
36 Y L 0.0000
37 Q L -0.8756
38 E L 0.0000
39 K L -1.3700
40 P L -0.8769
41 G L -1.0386
42 Q L -1.3916
43 C L -0.8159
44 P L 0.0000
45 K L -1.4896
46 L L 0.0000
47 L L 0.0000
48 I L 0.0000
49 Y L -0.8549
50 D L -1.4617
51 T L -1.3489
52 E L -2.2657
53 T L -1.5131
54 R L -1.7935
55 L L -1.2088
56 R L -1.9748
57 G L -1.5072
58 V L -1.1448
59 P L -1.3953
60 D L -2.1289
61 R L -1.8412
62 L L 0.0000
63 T L -1.1428
64 G L 0.0000
65 S L -1.2520
66 G L -1.4353
67 S L -1.5184
68 G L -1.4799
69 T L -1.7823
70 D L -2.2310
71 F L 0.0000
72 T L -0.9137
73 L L 0.0000
74 T L -0.6712
75 I L 0.0000
76 S L -2.1323
77 N L -2.2979
78 V L 0.0000
79 E L -1.3930
80 S L -1.1625
81 E L -1.7248
82 D L 0.0000
83 L L -0.7515
84 A L 0.0000
85 D L -0.7484
86 Y L 0.0000
87 F L 0.0000
88 C L 0.0000
89 G L 0.0000
90 Q L 0.0000
91 F L 0.0000
92 S L 1.1510
93 L L 2.3054
94 L L 2.4825
95 Y L 1.2055
96 Y L 0.0000
97 G L 0.0908
98 F L 0.0249
99 G L 0.0000
100 G L -1.6522
101 G L 0.0000
102 T L 0.0000
103 K L -0.6288
104 L L 0.0000
105 E L -0.9783
106 I L -1.0512
107 K L -1.5869
1 E H -2.4025
2 V H -1.3433
3 Q H -1.3975
4 L H 0.0000
5 V H 0.6770
6 E H 0.0000
7 S H -0.3379
8 G H -0.8491
9 G H -0.3408
10 G H 0.3278
11 L H 1.1218
12 V H -0.2469
13 K H -1.7641
14 P H -1.6623
15 G H -1.3636
16 G H -0.9376
17 S H -1.1324
18 L H -0.8626
19 K H -1.7630
20 V H 0.0000
21 S H -0.3831
22 C H 0.0000
23 A H -0.2394
24 A H -0.5289
25 S H -1.0294
26 D H -1.9486
27 F H -0.3350
28 I H 1.0930
29 F H 0.0000
30 R H -1.2263
31 S H 0.3894
32 Y H 1.0386
33 V H 0.8645
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 -1.9175
42 E H -2.9717
43 K H -2.8810
44 R H -2.8486
45 L H 0.0000
46 E H -0.9795
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 N H 0.7959
53 F H 1.1304
54 G H 0.1228
55 G H 0.2707
56 Y H 1.3135
57 G H 0.9065
58 T H 0.5747
59 Y H 0.7805
60 Y H -0.4746
61 P H -1.3111
62 D H -2.4878
63 S H -1.7390
64 V H 0.0000
65 K H -2.6021
66 G H -1.7541
67 R H -1.5123
68 F H 0.0000
69 T H -0.8261
70 I H 0.0000
71 S H -0.3169
72 R H -0.8040
73 D H -1.7157
74 N H -1.6610
75 A H -1.5955
76 K H -2.4046
77 N H -1.6330
78 T H -1.1231
79 L H 0.0000
80 Y H -0.3874
81 L H 0.0000
82 Q H -1.3735
83 M H 0.0000
84 S H -1.0442
85 S H -1.0341
86 L H 0.0000
87 R H -2.1703
88 S H -1.9087
89 E H -2.3035
90 D H 0.0000
91 T H -0.6573
92 A H 0.0000
93 M H 0.1196
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 D H 0.0000
100 F H 1.0941
101 D H -0.9772
102 G H -0.0073
103 G H 0.0000
104 N H 0.0000
105 Y H 0.4217
106 Y H 0.5519
107 W H 0.1725
108 G H 0.0000
109 A H 0.0800
110 G H 0.1274
111 T H -0.0249
112 T H 0.1238
113 V H 0.0000
114 T H -0.1318
115 V H 0.0000
116 S H -0.8401
117 S H -0.8142
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 -0.5269 4.1425 View CSV PDB
4.5 -0.5865 4.0097 View CSV PDB
5.0 -0.6546 3.832 View CSV PDB
5.5 -0.7193 3.6323 View CSV PDB
6.0 -0.7688 3.4243 View CSV PDB
6.5 -0.7953 3.2137 View CSV PDB
7.0 -0.8006 3.0026 View CSV PDB
7.5 -0.7927 2.9994 View CSV PDB
8.0 -0.7767 2.9993 View CSV PDB
8.5 -0.7522 2.999 View CSV PDB
9.0 -0.7175 2.9981 View CSV PDB