Project name: 5c86d8cb6a0bc11

Status: done

Started: 2025-02-22 02:27:11
Chain sequence(s) A: MANSESSSSPVNEEENSQRISTLHHQTMPSDLTQDEFTQLSQSIAEFHTYQLGNGRCSSLLAQRIHAPPETVWSVVRRFDRPQIYKHFIKSCNVSEDFEMRVGCTRDVNVISGLPANTSRERLDLLDDDRRVTGFSITGGEHRLRNYKSVTTVHRFEKEEEEERIWTVVLESYVVDVPEGNSEEDTRLFADTVIRLNLQKLASITEAMNRNNNNNNSSQVR
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 globular. Max 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                                          (00:02:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5c86d8cb6a0bc11/tmp/folded.pdb                (00:02:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:42)
Show buried residues
Minimal score value
-5.0994
Maximal score value
2.1262
Average score
-1.1544
Total score value
-255.1324
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 0.8004
2 A A -0.3778
3 N A -1.5639
4 S A -1.7561
5 E A -2.4006
6 S A -1.5131
7 S A -0.9295
8 S A -0.4843
9 S A -0.1929
10 P A -0.1365
11 V A 0.2136
12 N A -2.1731
13 E A -3.6012
14 E A -4.1399
15 E A -4.2721
16 N A -3.6314
17 S A -2.8493
18 Q A -2.7103
19 R A -2.4729
20 I A -0.0231
21 S A -0.0565
22 T A 0.0000
23 L A 1.1549
24 H A 0.1526
25 H A -0.6567
26 Q A -0.7496
27 T A -0.1461
28 M A -0.1842
29 P A -0.3612
30 S A -0.5457
31 D A -0.7789
32 L A 0.0000
33 T A -1.2449
34 Q A -2.1090
35 D A -2.6409
36 E A 0.0000
37 F A -1.4724
38 T A -1.6779
39 Q A -2.0740
40 L A 0.0000
41 S A -1.3761
42 Q A -1.8103
43 S A -1.3423
44 I A 0.0000
45 A A -0.9748
46 E A -1.4873
47 F A -0.5227
48 H A 0.0000
49 T A -0.2911
50 Y A 0.0000
51 Q A -1.4195
52 L A -1.1837
53 G A -1.7322
54 N A -1.8446
55 G A -1.6220
56 R A -1.7632
57 C A 0.0000
58 S A -0.5562
59 S A 0.0000
60 L A 0.0000
61 L A 0.0000
62 A A 0.0000
63 Q A 0.0000
64 R A -0.8190
65 I A 0.0000
66 H A -0.9730
67 A A 0.0000
68 P A -1.2903
69 P A 0.0000
70 E A -2.3011
71 T A -1.0578
72 V A 0.0000
73 W A 0.0000
74 S A -1.0840
75 V A 0.0000
76 V A 0.0000
77 R A -1.1289
78 R A -1.1411
79 F A 0.0000
80 D A -1.3381
81 R A -1.5445
82 P A 0.0000
83 Q A -0.8293
84 I A -0.2534
85 Y A 0.0000
86 K A -0.2852
87 H A 0.4727
88 F A 1.4519
89 I A 0.2670
90 K A -0.8858
91 S A -1.0728
92 C A -1.5098
93 N A -1.8371
94 V A -1.5094
95 S A -1.9240
96 E A -2.9271
97 D A -2.9002
98 F A -2.2182
99 E A -2.5453
100 M A -1.3101
101 R A -1.5444
102 V A 0.3671
103 G A -0.4762
104 C A -0.6906
105 T A -1.0837
106 R A 0.0000
107 D A -1.6172
108 V A 0.0000
109 N A -0.8921
110 V A 0.7037
111 I A 2.1262
112 S A 1.1981
113 G A 0.8851
114 L A 1.5399
115 P A 0.4405
116 A A -0.0944
117 N A -0.6009
118 T A -1.3857
119 S A 0.0000
120 R A -2.1909
121 E A 0.0000
122 R A -1.2856
123 L A 0.0000
124 D A -0.2107
125 L A 0.1576
126 L A -0.6635
127 D A -2.0049
128 D A -3.2439
129 D A -3.3219
130 R A -2.8684
131 R A -2.4932
132 V A 0.0000
133 T A -0.2680
134 G A 0.0000
135 F A -0.0903
136 S A 0.0000
137 I A -1.4044
138 T A -1.3082
139 G A -1.8877
140 G A -2.4547
141 E A -3.0536
142 H A -2.6635
143 R A -3.0330
144 L A -2.2213
145 R A -3.2270
146 N A -2.3674
147 Y A 0.0000
148 K A -1.2023
149 S A 0.0000
150 V A 0.0000
151 T A 0.0000
152 T A 0.0000
153 V A 0.0000
154 H A -1.5273
155 R A -2.0750
156 F A 0.0000
157 E A -3.5287
158 K A -4.5067
159 E A -4.9962
160 E A -5.0994
161 E A -4.7187
162 E A -5.0651
163 E A -4.9769
164 R A -3.9730
165 I A -2.1925
166 W A 0.0000
167 T A 0.0000
168 V A 0.0000
169 V A 0.0000
170 L A 0.0000
171 E A 0.0000
172 S A 0.0000
173 Y A 0.0000
174 V A 0.0000
175 V A 0.0000
176 D A 0.0000
177 V A -2.5943
178 P A -2.3920
179 E A -2.4574
180 G A -1.8486
181 N A -2.6105
182 S A -2.7429
183 E A -3.3617
184 E A -3.3616
185 D A -2.9405
186 T A 0.0000
187 R A -1.7457
188 L A -0.0609
189 F A 0.2991
190 A A 0.0000
191 D A 0.0476
192 T A 0.5023
193 V A 0.7017
194 I A 0.0000
195 R A -0.4714
196 L A -0.0957
197 N A 0.0000
198 L A 0.0000
199 Q A -1.2956
200 K A -0.8422
201 L A 0.0000
202 A A 0.0000
203 S A -0.5127
204 I A -0.0034
205 T A 0.0000
206 E A -1.0579
207 A A -1.0043
208 M A -1.3219
209 N A -2.2669
210 R A -3.5719
211 N A -4.0015
212 N A -4.2139
213 N A -4.3350
214 N A -4.3927
215 N A -4.0519
216 N A -3.5367
217 S A -2.4476
218 S A -2.2894
219 Q A -1.9317
220 V A -0.2314
221 R A -1.5760
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 -1.0165 3.2532 View CSV PDB
4.5 -1.1135 3.2582 View CSV PDB
5.0 -1.2384 3.2713 View CSV PDB
5.5 -1.3727 3.301 View CSV PDB
6.0 -1.4987 3.3585 View CSV PDB
6.5 -1.5997 3.4517 View CSV PDB
7.0 -1.6669 3.574 View CSV PDB
7.5 -1.7069 3.7114 View CSV PDB
8.0 -1.7315 3.8544 View CSV PDB
8.5 -1.7462 3.9991 View CSV PDB
9.0 -1.7515 4.1433 View CSV PDB