Project name: 40ce8f961a6f68c

Status: done

Started: 2026-02-24 13:47:57
Chain sequence(s) A: MALSAETESHIYRALRTASGAAAHLVALGFTIFVAVLARPGSSLFSWHPVLMSLAFSFLMTEALLVFSPESSLLHSLSRKGRARCHWVLQLLALLCALLGLGLVILHKEQLGKAHLVTRHGQAGLLAVLWAGLQCSGGVGLLYPKLLPRWPLAKLKLYHATSGLVGYLLGSASLLLGMCSLWFTASVTGAAWYLAVLCPVLTSLVIMNQVSNAYLYRKRIQ
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 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                                          (00:04:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/40ce8f961a6f68c/tmp/folded.pdb                (00:04:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:23)
Show buried residues
Minimal score value
-3.1498
Maximal score value
2.7807
Average score
0.1665
Total score value
36.8044
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 1.3047
2 A A 0.9167
3 L A 0.6945
4 S A -0.3119
5 A A -1.0651
6 E A -2.0435
7 T A -1.1077
8 E A -1.2889
9 S A -1.3034
10 H A -1.6959
11 I A -0.3064
12 Y A -0.2758
13 R A -1.9316
14 A A -0.6077
15 L A 0.4862
16 R A -1.5516
17 T A -0.9937
18 A A -0.2215
19 S A -0.0327
20 G A 0.0000
21 A A 0.4011
22 A A 0.6641
23 A A 0.0000
24 H A 1.1984
25 L A 1.9841
26 V A 1.7274
27 A A 0.0000
28 L A 2.2150
29 G A 1.6214
30 F A 0.0000
31 T A 0.0000
32 I A 2.7807
33 F A 2.1701
34 V A 0.0000
35 A A 1.2615
36 V A 1.8219
37 L A 0.9436
38 A A 0.0000
39 R A -1.3493
40 P A -0.7131
41 G A -0.8651
42 S A -0.8270
43 S A -0.2310
44 L A 0.7884
45 F A 0.7041
46 S A 0.0000
47 W A 0.5786
48 H A 0.9084
49 P A 0.1247
50 V A 0.0000
51 L A 0.0000
52 M A 0.0000
53 S A 0.0000
54 L A 1.0311
55 A A 0.0000
56 F A 0.0000
57 S A 0.0000
58 F A 1.2296
59 L A 0.0000
60 M A 0.0000
61 T A 0.0000
62 E A 0.0000
63 A A 0.0000
64 L A 0.3980
65 L A 0.0000
66 V A 0.0000
67 F A 0.3345
68 S A 0.0000
69 P A -0.8858
70 E A -1.8541
71 S A -0.6184
72 S A 0.2849
73 L A 1.3075
74 L A 0.4314
75 H A -0.7994
76 S A -0.4312
77 L A -0.6072
78 S A -1.9217
79 R A -3.0513
80 K A -3.1498
81 G A -2.3314
82 R A -1.9755
83 A A -1.7717
84 R A -2.4062
85 C A -0.8902
86 H A -0.3247
87 W A 0.2635
88 V A 0.5632
89 L A 0.8906
90 Q A 0.7513
91 L A 1.5162
92 L A 1.9025
93 A A 0.0000
94 L A 1.9222
95 L A 2.5004
96 C A 1.9400
97 A A 0.0000
98 L A 2.5155
99 L A 2.4560
100 G A 0.0000
101 L A 1.5812
102 G A 1.2527
103 L A 1.3403
104 V A 0.7911
105 I A 0.5832
106 L A 0.6121
107 H A -0.2808
108 K A -1.3253
109 E A -2.3027
110 Q A -1.7251
111 L A -0.7424
112 G A -1.7681
113 K A -2.1148
114 A A -0.6563
115 H A -0.2411
116 L A 0.6690
117 V A 1.2095
118 T A -0.1591
119 R A -1.6144
120 H A -0.5461
121 G A -0.2535
122 Q A -0.5896
123 A A -0.1046
124 G A 0.3432
125 L A 1.0862
126 L A 1.6452
127 A A 0.0000
128 V A 0.0000
129 L A 2.6306
130 W A 2.0252
131 A A 0.0000
132 G A 1.5771
133 L A 1.7580
134 Q A 0.7533
135 C A 0.0000
136 S A 0.3505
137 G A 0.2589
138 G A 0.0000
139 V A 1.2453
140 G A 0.0000
141 L A 0.9725
142 L A 1.0626
143 Y A 1.5659
144 P A 0.5707
145 K A -0.6812
146 L A 1.0407
147 L A 0.3949
148 P A -0.7275
149 R A -1.4523
150 W A -0.2290
151 P A -0.4784
152 L A 0.1602
153 A A -0.3152
154 K A -1.0121
155 L A -0.1690
156 K A -0.8789
157 L A 0.0634
158 Y A 0.7011
159 H A -0.0087
160 A A 0.1815
161 T A 0.6650
162 S A 0.7163
163 G A 0.6805
164 L A 0.0000
165 V A 1.2529
166 G A 1.1803
167 Y A 0.0000
168 L A 1.1531
169 L A 0.9741
170 G A 0.0000
171 S A 0.0000
172 A A 0.5973
173 S A 0.0000
174 L A 0.6792
175 L A 1.1417
176 L A 0.5635
177 G A 0.5328
178 M A 0.0000
179 C A 1.4412
180 S A 1.0799
181 L A 1.8425
182 W A 1.1857
183 F A 0.0000
184 T A 0.7133
185 A A 0.5700
186 S A 0.1947
187 V A 0.0000
188 T A 0.0076
189 G A 0.1057
190 A A 0.7896
191 A A 1.0749
192 W A 1.5231
193 Y A 2.3772
194 L A 2.4761
195 A A 0.0000
196 V A 2.1563
197 L A 2.2443
198 C A 1.8034
199 P A 0.0000
200 V A 1.7246
201 L A 1.6068
202 T A 0.0000
203 S A 0.0000
204 L A 1.4412
205 V A 0.4388
206 I A 0.0000
207 M A 0.3379
208 N A -0.9888
209 Q A -0.7816
210 V A 0.0000
211 S A 0.0000
212 N A -1.1838
213 A A -0.6342
214 Y A -0.2690
215 L A -0.4895
216 Y A -0.6576
217 R A -2.3913
218 K A -2.7787
219 R A -2.2460
220 I A -0.3042
221 Q A -1.5848
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 0.066 4.0694 View CSV PDB
4.5 0.0572 4.0694 View CSV PDB
5.0 0.0482 4.0694 View CSV PDB
5.5 0.0459 4.0694 View CSV PDB
6.0 0.0568 4.0694 View CSV PDB
6.5 0.0817 4.0694 View CSV PDB
7.0 0.1168 4.0694 View CSV PDB
7.5 0.1587 4.0694 View CSV PDB
8.0 0.2046 4.0694 View CSV PDB
8.5 0.252 4.0694 View CSV PDB
9.0 0.2993 4.0694 View CSV PDB