Project name: 8e0a6299978240d [mutate: YG32C, GA33C, IF34C, ST35C, DG55C, GT57C, SL59C, SN62C, AV78C]

Status: done

Started: 2025-04-30 01:52:24
Chain sequence(s) C: QVQLVQSGAEVKKPGSSVKVSCKASGGTFSTYGISWVRQAPGQGLEWMGGIIPIFDTGNSAQSFQGRVTITADESTSTAYMELSSLRSEDTAVYYCARSSRIYDLNPSLTAYYDMDVWGQGTMVTVSS
D: QSVLTQPPSVSAAPGQKVTISCSGSSSNIGNNYVSWYQQLPGTAPKLLIYDNNKRPSGIPDRFSGSKSGTSATLGITGLQTGDEADYYCGTWDSSLSAWVFGGGTKLTVL
input PDB
Selected Chain(s) C,D
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Mutated residues GT57C,AV78C,DG55C,SN62C,SL59C,ST35C,IF34C,GA33C,YG32C
Energy difference between WT (input) and mutated protein (by FoldX) -0.588645 kcal/mol
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]       FoldX:    Building mutant model                                                       (00:00:41)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3afa9a215aff11a/tmp/folded.pdb                (00:01:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:18)
Show buried residues
Minimal score value
-3.1758
Maximal score value
2.3159
Average score
-0.4964
Total score value
-118.1386
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 C -1.5354
2 V C -0.9703
3 Q C -1.4062
4 L C 0.0000
5 V C 0.5951
6 Q C 0.0000
7 S C -0.5710
8 G C -0.6051
9 A C -0.3621
10 E C -0.9205
11 V C 0.4675
12 K C -1.2114
13 K C -2.1181
14 P C -1.8881
15 G C -1.4794
16 S C -1.2214
17 S C -1.1228
18 V C 0.0000
19 K C -1.9086
20 V C 0.0000
21 S C -0.4424
22 C C 0.0000
23 K C -0.9082
24 A C 0.0000
25 S C -0.8523
26 G C -1.1854
27 G C -0.7707
28 T C -0.5026
29 F C 0.0000
30 S C 0.3379
31 T C 0.3481
32 G C 0.0000 mutated: YG32C
33 A C 0.0000 mutated: GA33C
34 F C 0.0000 mutated: IF34C
35 T C 0.0000 mutated: ST35C
36 W C 0.0000
37 V C 0.0000
38 R C -0.4512
39 Q C 0.0000
40 A C -0.9869
41 P C -0.8021
42 G C -1.2013
43 Q C -1.7387
44 G C -1.3361
45 L C 0.0000
46 E C -0.8830
47 W C 0.0000
48 M C 0.0000
49 G C 0.0000
50 G C 0.0000
51 I C 0.0000
52 I C 0.0000
52A P C 0.0000
53 I C 2.2645
54 F C 2.3159
55 G C 0.5992 mutated: DG55C
56 T C 0.5183
57 T C 0.0423 mutated: GT57C
58 N C -0.1546
59 L C -0.3345 mutated: SL59C
60 A C 0.0000
61 Q C -2.0587
62 N C -2.1604 mutated: SN62C
63 F C 0.0000
64 Q C -2.1657
65 G C -1.5110
66 R C -1.1659
67 V C 0.0000
68 T C -0.5112
69 I C 0.0000
70 T C -0.4237
71 A C -0.6492
72 D C -1.4425
73 E C -1.8059
74 S C -1.1987
75 T C -1.0139
76 S C -1.3752
77 T C 0.0000
78 V C 0.0000 mutated: AV78C
79 Y C -0.5423
80 M C 0.0000
81 E C -1.2217
82 L C 0.0000
82A S C -0.9763
82B S C -1.0961
82C L C 0.0000
83 R C -2.5559
84 S C -2.1398
85 E C -2.3378
86 D C 0.0000
87 T C -0.7229
88 A C 0.0000
89 V C 0.2219
90 Y C 0.0000
91 Y C 0.0000
92 C C 0.0000
93 A C 0.0000
94 R C -0.5151
95 S C 0.0000
96 S C -0.4093
97 R C -0.3746
98 I C 0.4828
99 Y C 0.4309
100 D C 0.0703
100A L C 1.1325
100B N C 0.0322
100C P C -0.1186
100D S C 0.0982
100E L C 0.8527
100F T C 0.3670
100G A C 0.4888
100H Y C 0.4081
100I Y C 0.0000
100J D C 0.0000
100K M C 0.0000
101 D C -0.4264
102 V C -0.1682
103 W C 0.0000
104 G C 0.0000
105 Q C -0.9731
106 G C 0.0000
107 T C 0.0000
108 M C 0.2247
109 V C 0.0000
110 T C -0.4070
111 V C 0.0000
112 S C -0.7971
113 S C -0.9336
1 Q D -1.0228
2 S D -0.2480
3 V D 0.8402
4 L D 0.0000
5 T D -0.1793
6 Q D 0.0000
7 P D -0.5532
8 P D -0.7988
9 S D -0.8963
11 V D -0.4342
12 S D -0.1838
13 A D -0.4203
14 A D -0.4586
15 P D -1.0275
16 G D -1.8034
17 Q D -2.4940
18 K D -2.5109
19 V D 0.0000
20 T D -0.4661
21 I D 0.0000
22 S D -0.3388
23 C D 0.0000
24 S D -0.2549
25 G D -0.2544
26 S D -0.5897
27 S D -0.9620
27A S D -0.6707
27B N D 0.0000
28 I D 0.0000
29 G D -1.1388
30 N D -1.4089
31 N D -0.5077
32 Y D 0.2708
33 V D 0.0000
34 S D 0.0000
35 W D 0.0000
36 Y D 0.0000
37 Q D 0.0000
38 Q D -0.7018
39 L D -0.4181
40 P D -0.5214
41 G D -0.5386
42 T D -0.6072
43 A D -0.5825
44 P D 0.0000
45 K D -0.9382
46 L D 0.0000
47 L D 0.0000
48 I D 0.0000
49 Y D -1.2927
50 D D -1.5865
51 N D -1.6266
52 N D -2.7129
53 K D -3.1758
54 R D -2.7760
55 P D -1.1536
56 S D -0.6730
57 G D -0.8742
58 I D -1.0082
59 P D -1.3728
60 D D -2.2645
61 R D -1.5984
62 F D 0.0000
63 S D -1.5318
64 G D -1.5233
65 S D -1.3404
66 K D -1.0719
67 S D -0.8038
68 G D -1.0803
69 T D -0.9415
70 S D -0.6896
71 A D 0.0000
72 T D -0.5708
73 L D 0.0000
74 G D 0.0000
75 I D 0.0000
76 T D -1.9334
77 G D -1.6660
78 L D 0.0000
79 Q D -1.6946
80 T D -0.8954
81 G D -1.0993
82 D D 0.0000
83 E D -1.3763
84 A D 0.0000
85 D D -1.0129
86 Y D 0.0000
87 Y D 0.0000
88 C D 0.0000
89 G D 0.0000
90 T D 0.0000
91 W D 0.0000
92 D D 0.0000
93 S D -0.3211
94 S D -0.1096
95 L D 0.0434
95A S D 0.0453
95B A D 0.0000
96 W D 0.0000
97 V D 0.4307
98 F D 0.0000
99 G D 0.0000
100 G D -0.7787
101 G D -0.9544
102 T D 0.0000
103 K D -1.7597
104 L D 0.0000
105 T D -0.3205
106 V D 0.1916
107 L D 1.3301
Download PDB file
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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 -0.4439 4.8752 View CSV PDB
4.5 -0.4711 4.8752 View CSV PDB
5.0 -0.5024 4.8752 View CSV PDB
5.5 -0.5317 4.8752 View CSV PDB
6.0 -0.5521 4.8752 View CSV PDB
6.5 -0.5577 4.8752 View CSV PDB
7.0 -0.5476 4.8752 View CSV PDB
7.5 -0.5268 4.8752 View CSV PDB
8.0 -0.5001 4.8752 View CSV PDB
8.5 -0.469 4.8752 View CSV PDB
9.0 -0.4339 4.8752 View CSV PDB