Project name: dba8baa728f9b4f

Status: done

Started: 2025-11-17 14:43:54
Chain sequence(s) A: PLPPHPGSPGYINLSYEVLTPLKWYQSMIRQPYPSYGYEPMGGWLHHQIIPVLSQQHPPSHTLQPHHHLPVVPAQQPVAPQQPMMPVPGHHSMTPTQHHQPNIPPSAQQPFQQPFQPQAIPPQSHQPMQPQSPLHPMQPLAPQPPLPPLFSMQPLSPILPELPLEAWPATDKTKREEVD
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                                          (00:01:56)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/dba8baa728f9b4f/tmp/folded.pdb                (00:01:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:02)
Show buried residues
Minimal score value
-4.237
Maximal score value
3.0807
Average score
-0.1498
Total score value
-26.814
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 P A 0.3981
2 L A 1.0909
3 P A 0.1023
4 P A -0.5916
5 H A -1.1765
6 P A -0.7872
7 G A -0.9530
8 S A -0.5212
9 P A -0.3065
10 G A -0.0075
11 Y A 0.8947
12 I A 2.0036
13 N A 0.8278
14 L A 1.6731
15 S A 0.9824
16 Y A 1.2046
17 E A 0.0357
18 V A 1.0959
19 L A 1.3839
20 T A 0.4928
21 P A 0.7092
22 L A 1.2186
23 K A -0.0958
24 W A 1.3836
25 Y A 1.8960
26 Q A 0.0643
27 S A 0.1206
28 M A 1.4153
29 I A 1.3642
30 R A -1.0091
31 Q A -1.1855
32 P A -0.5077
33 Y A 0.5394
34 P A 0.3905
35 S A 0.7106
36 Y A 1.1978
37 G A 0.1147
38 Y A 0.6235
39 E A -1.0956
40 P A -0.5617
41 M A 0.6866
42 G A -0.0331
43 G A 0.0155
44 W A 1.2492
45 L A 1.0893
46 H A -0.6223
47 H A -0.5973
48 Q A -0.0364
49 I A 2.1458
50 I A 3.0807
51 P A 2.3898
52 V A 3.0394
53 L A 2.0122
54 S A -0.0348
55 Q A -1.5255
56 Q A -2.2213
57 H A -2.1283
58 P A -1.4662
59 P A -1.1358
60 S A -0.8547
61 H A -1.0148
62 T A -0.1536
63 L A 0.6100
64 Q A -0.9000
65 P A -1.3131
66 H A -1.9453
67 H A -1.6735
68 H A -0.8512
69 L A 1.3239
70 P A 1.4765
71 V A 2.7652
72 V A 2.4969
73 P A 0.6033
74 A A -0.3379
75 Q A -1.3885
76 Q A -1.4340
77 P A -0.2874
78 V A 0.9481
79 A A 0.0940
80 P A -0.7518
81 Q A -1.5603
82 Q A -1.5389
83 P A -0.4123
84 M A 1.1282
85 M A 1.6431
86 P A 1.2190
87 V A 1.6908
88 P A 0.0457
89 G A -0.9349
90 H A -1.4628
91 H A -1.4543
92 S A -0.5850
93 M A 0.4237
94 T A -0.0508
95 P A -0.5225
96 T A -1.0128
97 Q A -2.2295
98 H A -2.4929
99 H A -2.6517
100 Q A -2.3088
101 P A -1.2932
102 N A -0.9967
103 I A 0.9293
104 P A 0.1738
105 P A -0.2677
106 S A -0.5842
107 A A -1.0975
108 Q A -1.6908
109 Q A -1.5241
110 P A -0.6122
111 F A 0.3787
112 Q A -0.8490
113 Q A -1.0805
114 P A -0.3192
115 F A 0.5231
116 Q A -0.9615
117 P A -0.6005
118 Q A -0.8026
119 A A 0.1062
120 I A 1.2590
121 P A 0.0894
122 P A -0.6227
123 Q A -1.6327
124 S A -1.7864
125 H A -1.9798
126 Q A -1.9319
127 P A -0.9822
128 M A -0.3637
129 Q A -1.3912
130 P A -1.2733
131 Q A -1.4215
132 S A -0.8822
133 P A -0.2391
134 L A 0.7948
135 H A -0.3427
136 P A -0.2057
137 M A 0.4631
138 Q A -0.6043
139 P A 0.1290
140 L A 1.0526
141 A A 0.1170
142 P A -0.5557
143 Q A -1.0383
144 P A -0.6571
145 P A -0.0600
146 L A 1.2324
147 P A 0.9376
148 P A 1.2161
149 L A 2.6467
150 F A 2.6024
151 S A 1.2477
152 M A 1.2857
153 Q A -0.2099
154 P A 0.0690
155 L A 1.4104
156 S A 0.9184
157 P A 1.3547
158 I A 2.4875
159 L A 2.0476
160 P A 0.4839
161 E A -0.3015
162 L A 0.8246
163 P A 0.2219
164 L A 0.8474
165 E A -0.5846
166 A A 0.0808
167 W A 0.8357
168 P A -0.1615
169 A A -0.5416
170 T A -1.3167
171 D A -2.9861
172 K A -3.4110
173 T A -3.1187
174 K A -4.2370
175 R A -4.1717
176 E A -3.8158
177 E A -3.0990
178 V A -0.7388
179 D A -1.6242
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 1.2834 5.5541 View CSV PDB
4.5 1.2491 5.5541 View CSV PDB
5.0 1.2111 5.5541 View CSV PDB
5.5 1.1857 5.5541 View CSV PDB
6.0 1.1887 5.5541 View CSV PDB
6.5 1.2193 5.5541 View CSV PDB
7.0 1.2585 5.5541 View CSV PDB
7.5 1.2907 5.5541 View CSV PDB
8.0 1.3159 5.5541 View CSV PDB
8.5 1.3388 5.5541 View CSV PDB
9.0 1.3612 5.5541 View CSV PDB