Project name: set2_del

Status: done

Started: 2026-03-13 10:27:22
Chain sequence(s) A: MRPAALRGALLGCLCLALLCLGGADKRLRKHEWEKHGTCAAQVDALNSQKKYFGRSLELYRELDLNSVLLKLGIKPSINYYQVADFKDALARVYGVIPKIQCLPPSQDEEVQTIGQIELCLTKQDQQLQNCTEPGEQPSPKQEVWLANGAAESRGLRVCEDGPVFYPPPKKTKH
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:07:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9eb723457060f4a/tmp/folded.pdb                (00:07:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:19)
Show buried residues
Minimal score value
-4.3899
Maximal score value
2.044
Average score
-1.0394
Total score value
-180.8551
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 0.1099
2 R A -1.4374
3 P A -0.6426
4 A A -0.2279
5 A A -0.0821
6 L A 0.5173
7 R A -1.0521
8 G A -0.2957
9 A A 0.4378
10 L A 1.2033
11 L A 1.0346
12 G A 0.6485
13 C A 0.5535
14 L A 0.2313
15 C A 0.4464
16 L A 0.7251
17 A A 0.9338
18 L A 1.7285
19 L A 2.0440
20 C A 1.7343
21 L A 1.2290
22 G A 0.0441
23 G A -0.6869
24 A A -0.8781
25 D A -2.2744
26 K A -3.5775
27 R A -3.6437
28 L A -2.4224
29 R A -3.3518
30 K A -4.3899
31 H A -3.8748
32 E A -3.1136
33 W A -2.9818
34 E A -3.7508
35 K A -3.5282
36 H A -2.0754
37 G A 0.0000
38 T A -1.4001
39 C A -0.5052
40 A A 0.0000
41 A A -1.4417
42 Q A -1.7622
43 V A -1.9877
44 D A -2.7494
45 A A -2.0095
46 L A 0.0000
47 N A -2.2833
48 S A -2.1073
49 Q A -2.7222
50 K A -2.7445
51 K A -2.4131
52 Y A 0.0000
53 F A -1.2904
54 G A -1.4699
55 R A -1.5389
56 S A -0.9578
57 L A -0.9925
58 E A -2.6682
59 L A 0.0000
60 Y A -1.3148
61 R A -3.3818
62 E A -3.1754
63 L A -1.6762
64 D A -2.4528
65 L A -0.8858
66 N A -1.4267
67 S A -0.9692
68 V A -0.1316
69 L A 0.0000
70 L A -0.0133
71 K A -1.0845
72 L A 0.0660
73 G A -0.5359
74 I A 0.0000
75 K A -1.1385
76 P A -0.2266
77 S A 0.4066
78 I A 1.5677
79 N A 0.2790
80 Y A 0.7478
81 Y A -0.2433
82 Q A -1.7842
83 V A 0.0000
84 A A -1.9348
85 D A -1.5338
86 F A 0.0000
87 K A -1.5818
88 D A -1.8982
89 A A -0.9983
90 L A 0.0000
91 A A -0.7189
92 R A -1.5572
93 V A 0.4380
94 Y A 0.4055
95 G A -0.4515
96 V A 0.0000
97 I A 0.8127
98 P A 0.0000
99 K A 0.4885
100 I A 0.0000
101 Q A 0.0000
102 C A 0.0000
103 L A 0.3987
104 P A -0.5938
105 P A -1.6979
106 S A -2.1401
107 Q A -2.9109
108 D A -3.5415
109 E A -3.6082
110 E A -3.1772
111 V A 0.0000
112 Q A 0.0000
113 T A -0.0672
114 I A 0.0000
115 G A -0.1455
116 Q A 0.1788
117 I A 0.2844
118 E A 0.0000
119 L A 0.5502
120 C A 0.0000
121 L A 0.0000
122 T A -1.3210
123 K A -1.4666
124 Q A -2.8353
125 D A -2.9586
126 Q A 0.0000
127 Q A -1.8218
128 L A -0.3636
129 Q A -0.5733
130 N A -0.5194
131 C A -0.1702
132 T A -1.6116
133 E A -3.0046
134 P A -1.9627
135 G A -2.2656
136 E A -3.3486
137 Q A -2.8757
138 P A -2.1900
139 S A -1.6511
140 P A -1.5168
141 K A -1.6160
142 Q A -1.4904
143 E A -1.9898
144 V A -0.3064
145 W A -0.5201
146 L A -0.2219
147 A A -0.5643
148 N A -1.3881
149 G A -1.2821
150 A A -0.9528
151 A A -1.7626
152 E A -2.7217
153 S A 0.0000
154 R A -2.4673
155 G A -1.5020
156 L A -0.4978
157 R A 0.1828
158 V A 1.1202
159 C A -0.4740
160 E A -2.4527
161 D A -2.7703
162 G A -1.8683
163 P A -1.4094
164 V A 0.0000
165 F A 0.3479
166 Y A 0.2135
167 P A -0.0388
168 P A -0.6149
169 P A -1.5782
170 K A -2.9128
171 K A -3.2516
172 T A -2.5300
173 K A -2.9148
174 H A -2.0808
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 -0.7434 3.2916 View CSV PDB
4.5 -0.8218 3.2916 View CSV PDB
5.0 -0.9208 3.2916 View CSV PDB
5.5 -1.0187 3.2916 View CSV PDB
6.0 -1.0925 3.2916 View CSV PDB
6.5 -1.1279 3.2916 View CSV PDB
7.0 -1.1233 3.2916 View CSV PDB
7.5 -1.0882 3.2916 View CSV PDB
8.0 -1.0354 3.2916 View CSV PDB
8.5 -0.971 3.2916 View CSV PDB
9.0 -0.8953 3.2915 View CSV PDB