Project name: 1988eded869f53

Status: done

Started: 2026-11-11 23:48:28
Settings
Chain sequence(s) MPVPGHHSMTPTQHHQPNIPPSAQQPFQQPFQPQAIPPQSHQPMQPQSPLHPMQPLAPQPPLPPLFSMQPLSPILPELPLEAWPATDKTKREEVDMPVPGHHSMTPTQHHQPNIPPSAQQPFQQPFQPQAIPPQSHQPMQPQSPLHPMQPLAPQPPLPPLFSMQPLSPILPELPLEAWPATDKTKREEVDMPVPGHHSMTPTQHHQPNIPPSAQQPFQQPFQPQAIPPQSHQPMQPQSPLHPMQPLAPQPPLPPLFSMQPLSPILPELPLEAWPATDKTKREEVDMPVPGHHSMTPTQHHQPNIPPSAQQPFQQPFQPQAIPPQSHQPMQPQSPLHPMQPLAPQPPLPPLFSMQPLSPILPELPLEAWPATDKTKREEVDMPVPGHHSMTPTQHHQPNIPPSAQQPFQQPFQPQAIPPQSHQPMQPQSPLHPMQPLAPQPPLPPLFSMQPLSPILPELPLEAWPATDKTKREEVD input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
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 A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average 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                                          (00:31:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1988eded869f53/tmp/folded.pdb                 (00:31:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:33:05)
Show buried residues
Minimal score value
-4.0123
Maximal score value
3.0444
Average score
-0.3586
Total score value
-170.3358
Download the table (csv)

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
1 M A 1.6372
2 P A 1.1535
3 V A 0.7339
4 P A -0.2108
5 G A -1.0418
6 H A -1.2621
7 H A -0.8565
8 S A -0.1855
9 M A 0.7120
10 T A 0.2025
11 P A -0.4606
12 T A -1.3081
13 Q A -2.3196
14 H A -2.3274
15 H A -2.7427
16 Q A -2.4719
17 P A -0.9920
18 N A 0.0642
19 I A 1.7510
20 P A 0.6448
21 P A -0.0254
22 S A -0.6639
23 A A -1.4217
24 Q A -1.8015
25 Q A -1.5522
26 P A -0.4657
27 F A 0.8266
28 Q A -0.0852
29 Q A 0.0000
30 P A 1.1309
31 F A 2.0814
32 Q A 0.0000
33 P A 1.0154
34 Q A 0.7554
35 A A 1.0415
36 I A 1.8305
37 P A 0.2801
38 P A -0.7729
39 Q A -2.0531
40 S A -2.1253
41 H A -2.0801
42 Q A -1.7827
43 P A -0.4477
44 M A 0.5595
45 Q A -0.1326
46 P A -0.5388
47 Q A -0.7490
48 S A -0.1357
49 P A 0.2908
50 L A 1.3087
51 H A 0.1371
52 P A -0.0273
53 M A 0.1935
54 Q A -0.4435
55 P A 0.0737
56 L A 1.0968
57 A A 0.4835
58 P A 0.1011
59 Q A 0.0000
60 P A -0.4265
61 P A -0.3813
62 L A -0.1014
63 P A 0.0068
64 P A 0.4623
65 L A 0.9507
66 F A 0.0000
67 S A 0.0000
68 M A 0.4472
69 Q A 0.8382
70 P A 1.3213
71 L A 1.9349
72 S A 1.4928
73 P A 1.9794
74 I A 3.0444
75 L A 2.5400
76 P A 0.9870
77 E A 0.0679
78 L A 1.0661
79 P A 0.4532
80 L A 0.1671
81 E A -0.2722
82 A A 0.0000
83 W A 0.0000
84 P A 0.0000
85 A A 0.0000
86 T A -0.8074
87 D A -1.9227
88 K A -2.9904
89 T A -3.1427
90 K A -3.0017
91 R A -2.2237
92 E A -2.2683
93 E A 0.0000
94 V A 0.0000
95 D A -2.7321
1 M B 1.7136
2 P B 1.0657
3 V B 0.0000
4 P B -0.5211
5 G B -0.9601
6 H B -1.1400
7 H B -0.8919
8 S B -0.3255
9 M B 0.2930
10 T B 0.1511
11 P B -0.4774
12 T B -1.1872
13 Q B -2.1419
14 H B -2.3842
15 H B -2.5364
16 Q B -2.3339
17 P B -0.9715
18 N B 0.0000
19 I B 1.4109
20 P B 0.7107
21 P B 0.0062
22 S B -0.7386
23 A B -1.2400
24 Q B -1.9062
25 Q B -1.2448
26 P B -0.7483
27 F B 0.2909
28 Q B 0.5425
29 Q B 0.0000
30 P B 0.0000
31 F B 1.5111
32 Q B 0.0000
33 P B 0.0000
34 Q B 0.3532
35 A B 0.0000
36 I B 1.3284
37 P B 0.4989
38 P B 0.0000
39 Q B -1.7133
40 S B -2.0468
41 H B 0.0000
42 Q B -1.7045
43 P B 0.0000
44 M B 0.5405
45 Q B 0.0000
46 P B -0.3728
47 Q B 0.0000
48 S B -0.0302
49 P B 0.0000
50 L B 1.2033
51 H B 0.3794
52 P B 0.0433
53 M B -0.0836
54 Q B -0.1311
55 P B 0.3186
56 L B 0.7621
57 A B 0.5802
58 P B 0.2252
59 Q B 0.0000
60 P B -0.2690
61 P B -0.1489
62 L B 0.0000
63 P B 0.1729
64 P B 0.0000
65 L B 0.8855
66 F B 0.0000
67 S B 0.0000
68 M B 0.0000
69 Q B 0.9369
70 P B 0.0000
71 L B 1.8474
72 S B 0.0000
73 P B 1.5743
74 I B 1.9594
75 L B 1.5011
76 P B 0.6194
77 E B 0.0600
78 L B 0.5673
79 P B 0.0000
80 L B 0.0000
81 E B -0.3607
82 A B 0.0000
83 W B 0.0000
84 P B 0.0000
85 A B 0.0000
86 T B -1.2208
87 D B -2.4767
88 K B -3.3626
89 T B -3.1875
90 K B -3.4927
91 R B -2.9164
92 E B 0.0000
93 E B 0.0000
94 V B -2.2309
95 D B -2.9632
1 M C 1.6494
2 P C 1.0283
3 V C 0.0000
4 P C -0.4848
5 G C -0.8723
6 H C -1.2506
7 H C -0.7470
8 S C 0.0000
9 M C 0.5205
10 T C 0.1904
11 P C 0.0000
12 T C -1.2198
13 Q C -1.8719
14 H C -2.3866
15 H C -2.4519
16 Q C -2.4605
17 P C -1.2806
18 N C -0.1482
19 I C 1.4006
20 P C 0.4349
21 P C -0.0260
22 S C -0.7224
23 A C -1.4336
24 Q C -2.2021
25 Q C -1.5574
26 P C -0.9796
27 F C 0.0000
28 Q C 0.0000
29 Q C 0.0000
30 P C 0.0000
31 F C 1.0294
32 Q C 0.0000
33 P C 0.0000
34 Q C -0.4844
35 A C 0.3918
36 I C 0.8325
37 P C 0.4790
38 P C 0.0000
39 Q C 0.0000
40 S C -1.6387
41 H C -1.6614
42 Q C -1.3300
43 P C 0.0000
44 M C 0.3793
45 Q C 0.0000
46 P C -0.1187
47 Q C 0.0000
48 S C 0.1031
49 P C 0.0000
50 L C 0.9060
51 H C 0.4429
52 P C 0.0000
53 M C -0.0334
54 Q C -0.2887
55 P C 0.3481
56 L C 0.9853
57 A C 0.0000
58 P C -0.1420
59 Q C 0.0000
60 P C 0.0000
61 P C 0.0609
62 L C 0.0000
63 P C 0.3999
64 P C 0.0000
65 L C 0.0000
66 F C 0.0000
67 S C 0.0000
68 M C 1.0211
69 Q C 0.0000
70 P C 0.0000
71 L C 0.0000
72 S C 0.0000
73 P C 0.4320
74 I C 0.0000
75 L C 0.0000
76 P C 0.0000
77 E C 0.0000
78 L C 0.2170
79 P C 0.0000
80 L C 0.0000
81 E C 0.0000
82 A C 0.0000
83 W C 0.0000
84 P C 0.0000
85 A C 0.0000
86 T C -1.3658
87 D C 0.0000
88 K C -3.4557
89 T C 0.0000
90 K C -3.7171
91 R C -3.6580
92 E C -3.0943
93 E C 0.0000
94 V C 0.0000
95 D C 0.0000
1 M D 1.8062
2 P D 0.9788
3 V D 0.0000
4 P D -0.2794
5 G D -0.9961
6 H D -1.2624
7 H D -0.9735
8 S D 0.0000
9 M D 0.5475
10 T D 0.3126
11 P D 0.0000
12 T D -1.1302
13 Q D -1.9513
14 H D -2.1566
15 H D -2.1383
16 Q D 0.0000
17 P D -0.8085
18 N D 0.0466
19 I D 1.5917
20 P D 0.6489
21 P D 0.1186
22 S D -0.7701
23 A D -1.6186
24 Q D -2.5331
25 Q D -2.0386
26 P D -1.3102
27 F D -0.3922
28 Q D 0.0000
29 Q D 0.0186
30 P D 0.0000
31 F D 0.7435
32 Q D -0.1025
33 P D -0.3473
34 Q D -0.8070
35 A D -0.1869
36 I D -0.2850
37 P D 0.1453
38 P D -0.8713
39 Q D 0.0000
40 S D -1.2786
41 H D 0.0000
42 Q D -1.2903
43 P D 0.0000
44 M D 0.5785
45 Q D 0.0000
46 P D -0.0488
47 Q D 0.0000
48 S D 0.1079
49 P D 0.0000
50 L D 0.9672
51 H D 0.3657
52 P D 0.0000
53 M D -0.0322
54 Q D -0.1682
55 P D 0.0000
56 L D 0.9217
57 A D 0.2984
58 P D -0.3901
59 Q D -1.2686
60 P D 0.0000
61 P D 0.1635
62 L D 0.7537
63 P D 0.5296
64 P D 0.0000
65 L D 0.7831
66 F D 0.0000
67 S D 0.6059
68 M D 0.9804
69 Q D 0.0000
70 P D 0.0000
71 L D 0.0000
72 S D 0.0000
73 P D 0.0000
74 I D 0.0000
75 L D -0.0269
76 P D 0.0000
77 E D 0.0000
78 L D 0.0000
79 P D 0.0000
80 L D 0.0000
81 E D -0.2689
82 A D 0.0000
83 W D 0.0000
84 P D -0.2434
85 A D 0.0000
86 T D -1.5018
87 D D -2.7006
88 K D -3.7167
89 T D 0.0000
90 K D -4.0081
91 R D -4.0123
92 E D 0.0000
93 E D 0.0000
94 V D 0.0000
95 D D -3.3507
1 M E 1.6044
2 P E 0.6300
3 V E 0.3836
4 P E -0.5049
5 G E -1.1619
6 H E -1.6218
7 H E -1.5848
8 S E -0.4656
9 M E 0.7161
10 T E 0.1649
11 P E -0.5416
12 T E -1.1793
13 Q E -2.1150
14 H E -2.3404
15 H E -2.6863
16 Q E -2.5325
17 P E -1.3026
18 N E -0.6397
19 I E 1.5898
20 P E 0.3546
21 P E -0.1027
22 S E -0.6663
23 A E -1.3593
24 Q E -1.9833
25 Q E -1.9177
26 P E -1.1860
27 F E -0.1400
28 Q E -1.0264
29 Q E -1.2721
30 P E -0.3210
31 F E 0.5455
32 Q E -0.9732
33 P E -0.9285
34 Q E -1.5834
35 A E -0.8187
36 I E 0.0000
37 P E 0.0000
38 P E 0.0000
39 Q E -1.9034
40 S E -1.6237
41 H E -1.6741
42 Q E -1.7127
43 P E 0.0000
44 M E 0.4537
45 Q E 0.0000
46 P E -0.1994
47 Q E -0.1172
48 S E 0.0600
49 P E 0.2817
50 L E 1.0798
51 H E 0.1502
52 P E -0.1239
53 M E 0.1026
54 Q E -0.2953
55 P E 0.2907
56 L E 1.4114
57 A E 0.3745
58 P E -0.4673
59 Q E -1.5041
60 P E -0.7191
61 P E 0.1340
62 L E 1.4158
63 P E 1.0331
64 P E 0.7753
65 L E 0.6907
66 F E 0.0000
67 S E 0.0000
68 M E 0.9170
69 Q E 0.0000
70 P E 0.0000
71 L E 0.0000
72 S E 0.0000
73 P E 0.0210
74 I E 0.0000
75 L E 0.0000
76 P E -0.8249
77 E E -1.3425
78 L E 0.0000
79 P E -0.6096
80 L E -0.1228
81 E E -0.4110
82 A E -0.0962
83 W E -0.0048
84 P E -0.3289
85 A E -0.7214
86 T E -1.3176
87 D E -2.7416
88 K E -3.9083
89 T E -2.9364
90 K E -3.8880
91 R E -3.9966
92 E E -3.7074
93 E E -3.7432
94 V E -2.8717
95 D E -3.2691
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.

pH
Average A3D Score
Max A3D Score
4.0 0.3467 5.1029 View CSV PDB
4.5 0.3332 5.1029 View CSV PDB
5.0 0.3186 5.1029 View CSV PDB
5.5 0.3115 5.1029 View CSV PDB
6.0 0.3176 5.1029 View CSV PDB
6.5 0.3334 5.1029 View CSV PDB
7.0 0.3504 5.1029 View CSV PDB
7.5 0.3645 5.1029 View CSV PDB
8.0 0.3762 5.1029 View CSV PDB
8.5 0.3873 5.1029 View CSV PDB
9.0 0.3991 5.1029 View CSV PDB