Project name: d8bf6e8de3db860

Status: done

Started: 2026-03-20 09:12:42
Chain sequence(s) A: MDIAIHHPWIRRPFFPFHSPSRLFDQFFGEHLLESDLFPTSTSLSPFYLRPPSFLRAPSWFDTGLSEMRLEKDRFSVNLDVKHFSPEELKVKVLGDVIEVHGKHEERQDEHGFISREFHRKYRIPADVDPLTITSSLSSDGVLTVNGPRKQVSGPERTIPITREEKPAVTAAPKK
input PDB
Selected Chain(s) A
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:05:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d8bf6e8de3db860/tmp/folded.pdb                (00:05:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:11)
Show buried residues
Minimal score value
-4.0378
Maximal score value
2.8531
Average score
-0.3951
Total score value
-69.1451
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 M A 0.7574
2 D A 0.0084
3 I A 1.8727
4 A A 1.1745
5 I A 1.5739
6 H A -0.0185
7 H A -0.6611
8 P A 0.0684
9 W A 0.9976
10 I A 1.4097
11 R A -0.0912
12 R A -0.5293
13 P A 1.0354
14 F A 2.8531
15 F A 2.8107
16 P A 1.4995
17 F A 2.1737
18 H A 0.3818
19 S A -0.5983
20 P A -0.6161
21 S A -0.6407
22 R A -0.8506
23 L A 0.0684
24 F A 0.7184
25 D A 0.0000
26 Q A 0.7018
27 F A 0.9108
28 F A 1.4660
29 G A 0.1312
30 E A -0.2187
31 H A -0.6887
32 L A 0.6226
33 L A 0.4827
34 E A -0.4786
35 S A 0.3628
36 D A 0.7705
37 L A 1.8368
38 F A 1.9348
39 P A 0.9726
40 T A 0.5472
41 S A 0.1672
42 T A 0.1667
43 S A 0.3514
44 L A 2.0362
45 S A 1.5638
46 P A 1.5775
47 F A 2.7362
48 Y A 2.7471
49 L A 1.9580
50 R A 0.3383
51 P A 0.7932
52 P A 0.9027
53 S A 1.0422
54 F A 2.8347
55 L A 2.1453
56 R A 1.1762
57 A A 0.8234
58 P A 0.4648
59 S A -0.0746
60 W A 1.0431
61 F A 1.2806
62 D A -1.0900
63 T A 0.0000
64 G A 0.0000
65 L A 0.3274
66 S A 0.0000
67 E A -0.6545
68 M A -0.6675
69 R A -1.0915
70 L A -0.1504
71 E A -1.7552
72 K A -2.8981
73 D A -2.9866
74 R A -2.5673
75 F A 0.0000
76 S A 0.0000
77 V A 0.0000
78 N A -0.5822
79 L A 0.0000
80 D A -0.8714
81 V A 0.0000
82 K A -1.4288
83 H A -0.8334
84 F A -1.1317
85 S A -1.1184
86 P A -1.5166
87 E A -2.5019
88 E A -2.3782
89 L A -1.6301
90 K A -2.1795
91 V A -0.5486
92 K A -0.4335
93 V A 0.5487
94 L A 0.1476
95 G A -0.7291
96 D A -2.0546
97 V A -1.3429
98 I A 0.0000
99 E A 0.0000
100 V A 0.0000
101 H A -1.7515
102 G A 0.0000
103 K A -2.9339
104 H A 0.0000
105 E A -3.3331
106 E A -3.1442
107 R A -2.4173
108 Q A -2.0585
109 D A -2.1584
110 E A -2.5185
111 H A -1.9768
112 G A -0.9969
113 F A -0.2315
114 I A -1.1718
115 S A -2.2974
116 R A -1.9279
117 E A -2.4240
118 F A -1.2429
119 H A -2.0222
120 R A -1.4574
121 K A -2.1804
122 Y A -1.6887
123 R A -2.3818
124 I A 0.0000
125 P A -0.7760
126 A A -0.8483
127 D A -1.1646
128 V A 0.0000
129 D A -1.0238
130 P A 0.1569
131 L A 1.3671
132 T A 0.3785
133 I A 0.3189
134 T A 0.0872
135 S A -0.2086
136 S A -0.1485
137 L A -0.1456
138 S A -0.6352
139 S A -1.0891
140 D A -2.2545
141 G A -1.2868
142 V A -0.5090
143 L A 0.0000
144 T A -0.2084
145 V A 0.0000
146 N A -0.8008
147 G A 0.0000
148 P A -2.0958
149 R A -2.5183
150 K A -2.8379
151 Q A -2.1593
152 V A -0.0090
153 S A -0.5359
154 G A -0.9669
155 P A -1.6782
156 E A -2.7796
157 R A -2.3780
158 T A -0.2848
159 I A 1.6537
160 P A 1.2400
161 I A 1.6844
162 T A -0.4649
163 R A -2.9727
164 E A -3.9589
165 E A -4.0378
166 K A -3.2708
167 P A -1.2620
168 A A -0.1985
169 V A 1.4698
170 T A 0.5367
171 A A 0.2133
172 A A -0.4349
173 P A -1.4977
174 K A -2.6214
175 K A -2.5813
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 0.1264 6.7386 View CSV PDB
4.5 0.044 6.7409 View CSV PDB
5.0 -0.0568 6.748 View CSV PDB
5.5 -0.1541 6.767 View CSV PDB
6.0 -0.2241 6.8079 View CSV PDB
6.5 -0.2519 6.8678 View CSV PDB
7.0 -0.2429 6.9238 View CSV PDB
7.5 -0.2154 6.9574 View CSV PDB
8.0 -0.1805 6.9718 View CSV PDB
8.5 -0.1391 6.9769 View CSV PDB
9.0 -0.0889 6.9785 View CSV PDB