Project name: be48ded0ca97b2a

Status: done

Started: 2026-07-24 13:30:05
Chain sequence(s) A: PTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
C: PTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
B: PTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
D: PTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
input PDB
Selected Chain(s) A,B,C,D
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:05:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/be48ded0ca97b2a/tmp/folded.pdb                (00:05:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:13)
Show buried residues

Minimal score value
-3.4215
Maximal score value
0.3223
Average score
-0.8151
Total score value
-410.8293

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 P A -0.4428
2 T A -0.8495
3 G A -1.5390
4 T A -1.6349
5 G A -2.1904
6 E A -2.7011
7 S A -2.0967
8 K A -2.6355
9 C A 0.0000
10 P A 0.0000
11 L A 0.0000
12 M A 0.0000
13 V A 0.0000
14 K A -0.6431
15 V A 0.0000
16 L A 0.1427
17 D A 0.0000
18 A A 0.0000
19 V A 0.1334
20 R A -0.5741
21 G A 0.0000
22 S A -0.1611
23 P A -0.5251
24 A A 0.0000
25 I A -1.0239
26 N A -2.0360
27 V A 0.0000
28 A A -1.3928
29 V A 0.0000
30 H A -0.8215
31 V A 0.0000
32 F A -0.7173
33 R A -1.2852
34 K A -1.7038
35 A A -1.8127
36 A A -1.6864
37 D A -2.6654
38 D A -2.9336
39 T A -1.9819
40 W A -1.4331
41 E A -2.1442
42 P A -1.0977
43 F A -0.6564
44 A A -0.4036
45 S A -0.7750
46 G A -1.4333
47 K A -2.5283
48 T A 0.0000
49 S A -1.8077
50 E A -2.1658
51 S A -1.3452
52 G A 0.0000
53 E A -1.3279
54 L A 0.0000
55 H A -1.3554
56 G A -1.0012
57 L A 0.0000
58 T A -1.1621
59 T A -1.9684
60 E A -2.8844
61 E A -2.9836
62 E A -2.5969
63 F A 0.0000
64 V A -1.3269
65 E A -2.1797
66 G A -1.0197
67 I A -0.3971
68 Y A 0.0000
69 K A -0.4751
70 V A 0.0000
71 E A -0.6175
72 I A 0.0000
73 D A -1.2440
74 T A 0.0000
75 K A -1.4142
76 S A -1.2826
77 Y A 0.0000
78 W A 0.0000
79 K A -1.6954
80 A A -0.7311
81 L A 0.1249
82 G A -0.4867
83 I A -0.1647
84 S A -0.6449
85 P A -0.6038
86 F A 0.0000
87 H A 0.0000
88 E A 0.0000
89 H A -0.6523
90 A A 0.0000
91 E A 0.0000
92 V A 0.0000
93 V A 0.0000
94 F A 0.0000
95 T A -0.7367
96 A A 0.0000
97 N A 0.0000
98 D A -2.4173
99 S A -1.5237
100 G A -1.2698
101 P A -1.8074
102 R A -1.6005
103 R A -0.9337
104 Y A 0.0000
105 T A -0.1715
106 I A 0.0000
107 A A -0.1393
108 A A 0.0000
109 L A 0.2407
110 L A 0.0000
111 S A 0.0000
112 P A 0.0000
113 Y A 0.1514
114 S A 0.0000
115 Y A 0.0000
116 S A 0.0830
117 T A 0.0000
118 T A 0.0000
119 A A 0.0000
120 V A 0.2045
121 V A 0.0328
122 T A -0.7697
123 N A -1.6787
124 P A -2.0294
125 K A -2.7975
126 E A -2.7566
1 P B -0.4416
2 T B -0.5883
3 G B -1.5163
4 T B -1.6374
5 G B -2.2885
6 E B -2.7259
7 S B -2.0782
8 K B -2.6724
9 C B -1.6836
10 P B 0.0000
11 L B 0.0000
12 M B -0.4803
13 V B 0.0000
14 K B -0.4004
15 V B 0.0000
16 L B 0.1815
17 D B 0.0000
18 A B 0.0000
19 V B 0.0419
20 R B -0.7067
21 G B 0.0000
22 S B -0.1889
23 P B -0.4815
24 A B 0.0000
25 I B -0.8749
26 N B -1.9196
27 V B 0.0000
28 A B -1.2945
29 V B 0.0000
30 H B -0.7973
31 V B 0.0000
32 F B -0.6732
33 R B -1.2187
34 K B -1.5848
35 A B -1.7649
36 A B -1.6646
37 D B -2.6457
38 D B -2.8997
39 T B -1.9571
40 W B -1.3843
41 E B -2.0962
42 P B -1.0419
43 F B -0.5611
44 A B -0.3105
45 S B -0.6794
46 G B -1.2942
47 K B -2.2608
48 T B 0.0000
49 S B -1.7088
50 E B -2.1095
51 S B -1.2902
52 G B 0.0000
53 E B -1.1787
54 L B 0.0000
55 H B -1.2451
56 G B -0.9118
57 L B -0.4331
58 T B -1.2481
59 T B -2.2804
60 E B -3.4170
61 E B -3.3896
62 E B -3.1302
63 F B 0.0000
64 V B -1.5301
65 E B -2.2241
66 G B -0.9874
67 I B -0.3048
68 Y B 0.0000
69 K B -0.4255
70 V B 0.0000
71 E B -0.6786
72 I B 0.0000
73 D B -1.2871
74 T B 0.0000
75 K B -1.3134
76 S B -1.2180
77 Y B 0.0000
78 W B 0.0000
79 K B -1.4395
80 A B -0.6264
81 L B 0.1473
82 G B -0.4256
83 I B -0.0851
84 S B -0.5694
85 P B -0.5669
86 F B 0.0000
87 H B 0.0000
88 E B -0.5780
89 H B -0.7295
90 A B 0.0000
91 E B 0.0000
92 V B 0.0000
93 V B 0.0000
94 F B 0.0000
95 T B -0.6772
96 A B 0.0000
97 N B 0.0000
98 D B -2.4112
99 S B -1.5186
100 G B -1.2559
101 P B -1.8476
102 R B -1.6274
103 R B -1.1130
104 Y B 0.0000
105 T B -0.0736
106 I B 0.0000
107 A B -0.0395
108 A B 0.0000
109 L B 0.2663
110 L B 0.0000
111 S B 0.0000
112 P B 0.0000
113 Y B 0.1227
114 S B 0.0000
115 Y B 0.0000
116 S B 0.0825
117 T B 0.0000
118 T B 0.0000
119 A B 0.0000
120 V B 0.2380
121 V B 0.0537
122 T B -0.7641
123 N B -1.6690
124 P B -2.2320
125 K B -2.8013
126 E B -2.7610
1 P C -0.4401
2 T C -0.6436
3 G C -1.2974
4 T C -1.6439
5 G C -2.2956
6 E C -2.7417
7 S C -2.0826
8 K C -2.6236
9 C C -1.6489
10 P C 0.0000
11 L C 0.0000
12 M C 0.0000
13 V C 0.0000
14 K C -0.4025
15 V C 0.0000
16 L C 0.2090
17 D C 0.0000
18 A C 0.0000
19 V C 0.1322
20 R C -0.5733
21 G C 0.0000
22 S C -0.1478
23 P C -0.4730
24 A C 0.0000
25 I C -0.9785
26 N C -2.0380
27 V C 0.0000
28 A C -1.4028
29 V C 0.0000
30 H C -0.8356
31 V C 0.0000
32 F C -0.7189
33 R C -1.2582
34 K C -1.6094
35 A C -1.7678
36 A C -1.6667
37 D C -2.6474
38 D C -2.9034
39 T C -1.9661
40 W C -1.4283
41 E C -2.1424
42 P C -1.1044
43 F C -0.6743
44 A C -0.4109
45 S C -0.7782
46 G C -1.4202
47 K C -2.5324
48 T C 0.0000
49 S C -1.7749
50 E C -2.1559
51 S C -1.3054
52 G C 0.0000
53 E C -1.2759
54 L C 0.0000
55 H C -1.2604
56 G C -0.9523
57 L C 0.0000
58 T C -1.1746
59 T C -2.0207
60 E C -2.9909
61 E C -3.0470
62 E C -2.6543
63 F C 0.0000
64 V C -1.3175
65 E C -2.1599
66 G C -0.9771
67 I C -0.3375
68 Y C 0.0000
69 K C -0.4891
70 V C 0.0000
71 E C -0.6945
72 I C 0.0000
73 D C -1.3195
74 T C 0.0000
75 K C -1.3466
76 S C -1.2172
77 Y C 0.0000
78 W C 0.0000
79 K C -1.4124
80 A C -0.6028
81 L C 0.1941
82 G C -0.3984
83 I C -0.0674
84 S C -0.5557
85 P C -0.5604
86 F C 0.0000
87 H C 0.0000
88 E C -0.5910
89 H C -0.7522
90 A C 0.0000
91 E C 0.0000
92 V C 0.0000
93 V C 0.0000
94 F C 0.0000
95 T C -0.7203
96 A C 0.0000
97 N C 0.0000
98 D C -2.4030
99 S C -1.5131
100 G C -1.2420
101 P C -1.8068
102 R C -1.6103
103 R C -0.9306
104 Y C 0.0000
105 T C -0.1144
106 I C 0.0000
107 A C -0.0507
108 A C 0.0000
109 L C 0.2766
110 L C 0.0000
111 S C 0.0000
112 P C 0.0000
113 Y C 0.1542
114 S C 0.0000
115 Y C 0.0000
116 S C 0.0824
117 T C 0.0000
118 T C 0.0000
119 A C 0.0000
120 V C 0.1917
121 V C 0.0265
122 T C -0.7733
123 N C -1.6731
124 P C -2.0212
125 K C -2.7971
126 E C -2.7558
1 P D -0.4414
2 T D -0.8388
3 G D -1.4844
4 T D -1.6430
5 G D -2.2514
6 E D -2.7383
7 S D -2.1127
8 K D -2.6654
9 C D -1.7129
10 P D 0.0000
11 L D 0.0000
12 M D -0.4651
13 V D 0.0000
14 K D -0.3532
15 V D 0.0000
16 L D 0.2210
17 D D 0.0000
18 A D 0.0000
19 V D 0.0689
20 R D -0.6751
21 G D 0.0000
22 S D -0.1572
23 P D -0.4404
24 A D 0.0000
25 I D -0.8232
26 N D -1.9699
27 V D 0.0000
28 A D -1.3841
29 V D 0.0000
30 H D -0.8022
31 V D 0.0000
32 F D -0.6683
33 R D -1.2123
34 K D -1.5707
35 A D -1.7593
36 A D -1.6604
37 D D -2.6439
38 D D -2.8964
39 T D -1.9505
40 W D -1.3750
41 E D -2.0881
42 P D -1.0308
43 F D -0.5444
44 A D -0.2965
45 S D -0.7116
46 G D -1.3926
47 K D -2.4886
48 T D 0.0000
49 S D -1.7300
50 E D -2.1073
51 S D -1.2705
52 G D 0.0000
53 E D -1.1879
54 L D 0.0000
55 H D -1.2034
56 G D -0.8759
57 L D -0.4300
58 T D -1.2329
59 T D -2.2746
60 E D -3.4215
61 E D -3.3858
62 E D -3.1226
63 F D 0.0000
64 V D -1.5213
65 E D -2.2232
66 G D -0.9864
67 I D -0.3416
68 Y D 0.0000
69 K D -0.4488
70 V D 0.0000
71 E D -0.6809
72 I D 0.0000
73 D D -1.3416
74 T D 0.0000
75 K D -1.3566
76 S D -1.1998
77 Y D 0.0000
78 W D 0.0000
79 K D -1.3182
80 A D -0.3958
81 L D 0.3223
82 G D -0.3295
83 I D -0.0360
84 S D -0.5448
85 P D -0.5809
86 F D 0.0000
87 H D 0.0000
88 E D -0.6103
89 H D -0.7566
90 A D 0.0000
91 E D 0.0000
92 V D 0.0000
93 V D 0.0000
94 F D 0.0000
95 T D -0.7181
96 A D 0.0000
97 N D 0.0000
98 D D -2.4156
99 S D -1.5264
100 G D -1.2703
101 P D -1.8782
102 R D -1.6523
103 R D -0.9722
104 Y D 0.0000
105 T D -0.0824
106 I D 0.0000
107 A D -0.0302
108 A D 0.0000
109 L D 0.2787
110 L D 0.0000
111 S D 0.0000
112 P D 0.0000
113 Y D 0.1117
114 S D 0.0000
115 Y D 0.0000
116 S D 0.0833
117 T D 0.0000
118 T D 0.0000
119 A D 0.0000
120 V D 0.2199
121 V D 0.0437
122 T D -0.7797
123 N D -1.6767
124 P D -2.2218
125 K D -2.7998
126 E D -2.7570
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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 -0.5164 1.8582 View CSV PDB
4.5 -0.5994 1.8582 View CSV PDB
5.0 -0.7024 1.8582 View CSV PDB
5.5 -0.8086 1.8582 View CSV PDB
6.0 -0.8992 1.8582 View CSV PDB
6.5 -0.9573 1.8582 View CSV PDB
7.0 -0.9774 1.8582 View CSV PDB
7.5 -0.9688 1.8582 View CSV PDB
8.0 -0.9435 1.8582 View CSV PDB
8.5 -0.9077 1.8582 View CSV PDB
9.0 -0.8636 1.8582 View CSV PDB