Project name: dd032b31cc344e0

Status: done

Started: 2025-02-22 16:10:03
Chain sequence(s) A: MADQYEQNKPSVEETVGANVEATDRGLFDFIGKKEEEKPSHAHEEEAISSEFCEKVKVSEEEEHKEKEKKEEKKLHRSSSSSSSSSDEEEEIGEDGQIIKKKKKKGLKEKIKEKISGDHKEEVKTEDTSVPVEKYEETEEKKGFLEKIKEKLPGGGHKKTEEVAAPPPPPPAAVDHEAEGKEKKGFLDKIKEKLPGYHSKTEEEKEKEKD
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/dd032b31cc344e0/tmp/folded.pdb                (00:04:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:15)
Show buried residues
Minimal score value
-5.9561
Maximal score value
2.3185
Average score
-2.1524
Total score value
-452.0088
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 0.5528
2 A A -0.3746
3 D A -1.9807
4 Q A -2.0330
5 Y A -1.1594
6 E A -2.9463
7 Q A -3.0855
8 N A -3.1157
9 K A -2.8521
10 P A -1.4140
11 S A -0.9963
12 V A -0.0965
13 E A -1.6892
14 E A -1.7625
15 T A -0.4624
16 V A 0.4938
17 G A 0.0594
18 A A -0.1297
19 N A -0.9063
20 V A 0.2122
21 E A -1.6370
22 A A -1.3575
23 T A -2.1115
24 D A -2.8862
25 R A -2.3803
26 G A -0.7103
27 L A 1.6818
28 F A 2.1659
29 D A -0.0832
30 F A 2.3185
31 I A 2.2064
32 G A -0.6921
33 K A -3.0371
34 K A -3.9093
35 E A -4.4782
36 E A -4.5843
37 E A -4.2380
38 K A -3.3254
39 P A -2.2463
40 S A -1.6203
41 H A -2.0276
42 A A -2.2470
43 H A -2.8543
44 E A -3.3660
45 E A -3.2971
46 E A -3.1447
47 A A -1.4758
48 I A 0.2118
49 S A -0.5506
50 S A -1.0870
51 E A -1.2544
52 F A 0.6818
53 C A -0.3805
54 E A -2.3143
55 K A -1.7973
56 V A 0.0445
57 K A -1.0575
58 V A 0.0024
59 S A -1.0653
60 E A -3.0910
61 E A -3.8195
62 E A -4.2301
63 E A -4.1299
64 H A -3.6884
65 K A -3.8918
66 E A -4.3370
67 K A -4.5744
68 E A -4.5722
69 K A -4.8223
70 K A -4.8710
71 E A -5.1170
72 E A -4.6454
73 K A -3.9134
74 K A -3.2728
75 L A -1.2940
76 H A -1.9821
77 R A -2.2611
78 S A -1.4000
79 S A -1.0064
80 S A -0.8433
81 S A -0.6118
82 S A -0.5995
83 S A -0.5936
84 S A -0.7576
85 S A -1.1611
86 S A -1.9082
87 D A -3.5650
88 E A -4.2628
89 E A -4.2146
90 E A -2.9444
91 E A -2.4207
92 I A 0.0204
93 G A -0.9559
94 E A -2.6200
95 D A -2.6991
96 G A -1.4221
97 Q A -0.9399
98 I A 0.5853
99 I A 0.6101
100 K A -2.4300
101 K A -3.4530
102 K A -4.2944
103 K A -4.6506
104 K A -3.8915
105 K A -3.6753
106 G A -2.4042
107 L A -1.0350
108 K A -3.1794
109 E A -3.9904
110 K A -3.1992
111 I A -1.9963
112 K A -3.3928
113 E A -4.1562
114 K A -2.9773
115 I A -0.5461
116 S A -1.6814
117 G A -2.6423
118 D A -3.5648
119 H A -3.5628
120 K A -3.9272
121 E A -3.8349
122 E A -2.8511
123 V A -0.8167
124 K A -2.2956
125 T A -1.9493
126 E A -2.9148
127 D A -2.9778
128 T A -1.0040
129 S A 0.3956
130 V A 1.8143
131 P A 0.6312
132 V A 0.9711
133 E A -1.4378
134 K A -2.2343
135 Y A -1.6914
136 E A -3.9082
137 E A -4.1543
138 T A -3.5868
139 E A -4.4494
140 E A -4.4106
141 K A -3.9844
142 K A -3.7933
143 G A -2.7169
144 F A -1.1246
145 L A -1.5957
146 E A -3.5309
147 K A -2.9546
148 I A -1.5787
149 K A -3.0819
150 E A -3.8788
151 K A -2.9542
152 L A -0.8805
153 P A -0.8070
154 G A -1.5769
155 G A -2.7286
156 G A -2.6799
157 H A -3.2285
158 K A -3.4897
159 K A -3.6985
160 T A -2.6319
161 E A -2.7523
162 E A -2.1349
163 V A 0.2469
164 A A 0.1298
165 A A -0.0676
166 P A -0.2250
167 P A -0.5647
168 P A -0.6464
169 P A -0.6380
170 P A -0.5678
171 P A -0.1695
172 A A 0.1206
173 A A 0.2543
174 V A 0.3718
175 D A -1.9293
176 H A -2.5045
177 E A -3.1451
178 A A -2.5360
179 E A -3.3694
180 G A -3.3351
181 K A -4.0543
182 E A -4.4548
183 K A -3.8074
184 K A -3.1741
185 G A -0.8326
186 F A 1.1876
187 L A 1.0178
188 D A -1.2693
189 K A -1.9234
190 I A -0.4039
191 K A -1.4543
192 E A -2.8413
193 K A -2.4998
194 L A -0.8483
195 P A -0.7452
196 G A -1.0174
197 Y A -1.0110
198 H A -2.1729
199 S A -2.5452
200 K A -3.6855
201 T A -3.2273
202 E A -4.4544
203 E A -5.3769
204 E A -5.8193
205 K A -5.9215
206 E A -5.9561
207 K A -5.6359
208 E A -5.1817
209 K A -4.6280
210 D A -3.7268
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 -1.9773 6.3132 View CSV PDB
4.5 -2.2019 6.1222 View CSV PDB
5.0 -2.4925 5.9284 View CSV PDB
5.5 -2.777 5.7382 View CSV PDB
6.0 -2.9726 5.5614 View CSV PDB
6.5 -3.0228 5.4049 View CSV PDB
7.0 -2.9307 5.2639 View CSV PDB
7.5 -2.7461 5.1322 View CSV PDB
8.0 -2.5174 5.0103 View CSV PDB
8.5 -2.2693 4.9089 View CSV PDB
9.0 -2.0117 4.8489 View CSV PDB