Project name: 35d9a1d76b2ec

Status: done

Started: 2026-02-25 08:02:19
Chain sequence(s) A: MRISKPHLRSISIQCYLCLLLNSHFLTEAGIHVFILGCFSAGLPKTEANWVNVISDLKKIEDLIQSMHIDATLYTESDVHPSCKVTAMKCFLLELQVISLESGDASIHDTVENLIILANNSLSSNGNVTESGCKECEELEEKNIKEFLQSFVHIVQMFINTS
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]                                                (00:00:01)
[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 A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average 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                                          (00:03:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/35d9a1d76b2ec/tmp/folded.pdb                  (00:03:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:34)
Show buried residues
Minimal score value
-4.1966
Maximal score value
3.1508
Average score
-0.5601
Total score value
-90.7426
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 0.6797
2 R A -0.6383
3 I A 0.7918
4 S A -0.6493
5 K A -1.7667
6 P A -1.3207
7 H A -1.1204
8 L A 0.3662
9 R A -1.0829
10 S A 0.1304
11 I A 1.8117
12 S A 1.1694
13 I A 1.7000
14 Q A 0.8740
15 C A 2.2281
16 Y A 2.9637
17 L A 2.1142
18 C A 2.0653
19 L A 2.5111
20 L A 0.0000
21 L A 2.3168
22 N A 0.3827
23 S A 0.7363
24 H A 0.3793
25 F A 2.3131
26 L A 1.4616
27 T A 0.2462
28 E A -0.9990
29 A A 0.1394
30 G A 1.3128
31 I A 1.5047
32 H A 0.7318
33 V A 2.6257
34 F A 2.8021
35 I A 2.6379
36 L A 3.0539
37 G A 2.0923
38 C A 2.3250
39 F A 3.1508
40 S A 1.4607
41 A A 0.8750
42 G A 0.8491
43 L A 1.2494
44 P A -0.5594
45 K A -2.2885
46 T A -1.8600
47 E A -2.9632
48 A A -1.7375
49 N A -1.5093
50 W A 0.0000
51 V A 0.9282
52 N A -0.7789
53 V A 0.0000
54 I A -0.4995
55 S A -1.0784
56 D A -1.8255
57 L A 0.0000
58 K A -3.4973
59 K A -3.1611
60 I A 0.0000
61 E A -4.0138
62 D A -3.6406
63 L A -2.0416
64 I A 0.0000
65 Q A -2.3604
66 S A -1.2388
67 M A -1.0235
68 H A -1.6572
69 I A -1.6444
70 D A -2.3541
71 A A -1.6388
72 T A -1.7381
73 L A 0.0000
74 Y A -1.9601
75 T A 0.0000
76 E A -1.9429
77 S A -1.9028
78 D A -2.2369
79 V A -1.6199
80 H A -1.6061
81 P A -0.9810
82 S A -0.6158
83 C A -0.7050
84 K A -0.6573
85 V A -0.1228
86 T A -0.9037
87 A A 0.0000
88 M A 0.0000
89 K A -1.2401
90 C A 0.0000
91 F A 0.0000
92 L A 0.0000
93 L A 0.4144
94 E A 0.0000
95 L A 0.0000
96 Q A -0.2036
97 V A 0.4063
98 I A 0.0000
99 S A 0.0000
100 L A 0.3608
101 E A -1.6126
102 S A -1.1673
103 G A -0.9267
104 D A -1.1594
105 A A -0.9453
106 S A -1.2353
107 I A 0.0000
108 H A -2.0744
109 D A -2.8915
110 T A 0.0000
111 V A 0.0000
112 E A -1.9657
113 N A -1.3101
114 L A 0.0000
115 I A 0.0816
116 I A 1.0484
117 L A -0.3916
118 A A 0.0000
119 N A -0.8804
120 N A -1.6570
121 S A 0.0000
122 L A -1.0219
123 S A -1.5094
124 S A -1.8421
125 N A -1.7175
126 G A -1.4162
127 N A -1.2312
128 V A 0.2174
129 T A 0.0078
130 E A -0.3265
131 S A -0.6660
132 G A -1.1904
133 C A -1.7844
134 K A -3.3782
135 E A -3.7232
136 C A -3.0700
137 E A -3.8770
138 E A -4.1966
139 L A -3.2739
140 E A -3.2185
141 E A -3.1766
142 K A -2.4915
143 N A -2.5003
144 I A 0.0000
145 K A -3.2956
146 E A -3.0280
147 F A 0.0000
148 L A 0.0000
149 Q A -2.3814
150 S A 0.0000
151 F A 0.0000
152 V A -0.6490
153 H A -1.4881
154 I A 0.0000
155 V A 0.0000
156 Q A -0.8197
157 M A -0.7121
158 F A 0.0000
159 I A -0.1567
160 N A -1.2311
161 T A -0.6879
162 S A -0.5962
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 -0.386 6.2181 View CSV PDB
4.5 -0.4617 6.2181 View CSV PDB
5.0 -0.5584 6.2181 View CSV PDB
5.5 -0.6507 6.2181 View CSV PDB
6.0 -0.7177 6.2181 View CSV PDB
6.5 -0.7508 6.2181 View CSV PDB
7.0 -0.7527 6.2181 View CSV PDB
7.5 -0.734 6.2181 View CSV PDB
8.0 -0.705 6.2181 View CSV PDB
8.5 -0.6706 6.2181 View CSV PDB
9.0 -0.6313 6.2181 View CSV PDB