Project name: 17da4bdc9455741

Status: done

Started: 2026-05-11 19:30:30
Chain sequence(s) A: MGSSHHHHHHSSGENLYFQGAMAVGFLSNTTSSGDTWIDGYRSMNATVTKAAKVENGFKFTGPGSRATWPVNSRWDIKQYGFVDYNFTIVAMATIHQVPSESTPLLGASLRGNKRTKLIGLSYGAGGKWETVYDGTKTVQGGTWEPGREYQVALMLQDGNKGFVYVDGKLKGNPAMLPTPEERWTEFSHFYFGGDEGDSGSDATLTDVFLYNR
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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/17da4bdc9455741/tmp/folded.pdb                (00:04:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:11)
Show buried residues
Minimal score value
-3.6058
Maximal score value
0.9162
Average score
-0.8278
Total score value
-176.3192
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 0.7446
2 G A -0.2528
3 S A -0.6893
4 S A -1.2350
5 H A -2.1383
6 H A -2.5051
7 H A -2.7384
8 H A -2.7426
9 H A -2.5171
10 H A -2.1655
11 S A -1.7067
12 S A -1.5940
13 G A -1.5127
14 E A -1.9248
15 N A -0.6568
16 L A 0.6375
17 Y A 0.1585
18 F A -0.3759
19 Q A -0.9730
20 G A -0.7663
21 A A -0.4516
22 M A 0.5446
23 A A 0.8111
24 V A 0.4292
25 G A 0.0000
26 F A 0.4320
27 L A 0.0000
28 S A -1.2451
29 N A -2.0501
30 T A -1.6082
31 T A -1.0018
32 S A -0.9266
33 S A -1.0271
34 G A -1.7259
35 D A -2.1521
36 T A -1.2422
37 W A 0.0000
38 I A -0.6133
39 D A 0.0000
40 G A -0.1695
41 Y A 0.4166
42 R A -1.2535
43 S A -0.8916
44 M A -0.5535
45 N A -0.4125
46 A A 0.0000
47 T A -0.5327
48 V A 0.0000
49 T A -1.4751
50 K A -2.2578
51 A A -1.5819
52 A A -1.3935
53 K A -2.6949
54 V A -1.7478
55 E A -2.7469
56 N A -2.3469
57 G A 0.0000
58 F A 0.0000
59 K A -1.1966
60 F A 0.0000
61 T A -0.7626
62 G A -0.9782
63 P A -1.8253
64 G A -1.8896
65 S A 0.0000
66 R A 0.0000
67 A A 0.0000
68 T A -0.1774
69 W A 0.0000
70 P A -0.3736
71 V A 0.0000
72 N A 0.0000
73 S A -1.1285
74 R A -1.5833
75 W A -0.3564
76 D A -1.7149
77 I A -0.9838
78 K A -2.2430
79 Q A -2.0227
80 Y A 0.0000
81 G A -0.6358
82 F A -0.1209
83 V A 0.0000
84 D A -0.2943
85 Y A -0.1497
86 N A -1.1880
87 F A 0.0000
88 T A 0.0000
89 I A 0.0000
90 V A 0.0000
91 A A 0.0000
92 M A -0.6986
93 A A 0.0000
94 T A -2.0218
95 I A 0.0000
96 H A -1.7895
97 Q A -1.1809
98 V A -0.1140
99 P A -0.5927
100 S A -1.0350
101 E A -1.8596
102 S A -0.9844
103 T A 0.0000
104 P A -0.3293
105 L A 0.0000
106 L A 0.0000
107 G A 0.0000
108 A A 0.0000
109 S A 0.0000
110 L A 0.0000
111 R A -1.6568
112 G A -2.0738
113 N A -2.6874
114 K A -3.0430
115 R A -2.5115
116 T A -2.0067
117 K A -1.5533
118 L A 0.0000
119 I A 0.0000
120 G A 0.0000
121 L A 0.0000
122 S A 0.0000
123 Y A 0.0000
124 G A 0.0000
125 A A -0.7755
126 G A -0.5525
127 G A 0.0000
128 K A -0.8449
129 W A 0.0000
130 E A 0.0000
131 T A 0.0000
132 V A 0.0000
133 Y A -0.9961
134 D A -1.7692
135 G A -1.8502
136 T A -1.3494
137 K A -1.2447
138 T A 0.0062
139 V A 0.9162
140 Q A -0.2963
141 G A -0.6985
142 G A -0.7914
143 T A -1.2154
144 W A 0.0000
145 E A -2.9209
146 P A -2.2723
147 G A -2.6601
148 R A -3.6058
149 E A -3.2880
150 Y A 0.0000
151 Q A -1.2926
152 V A 0.0000
153 A A 0.0000
154 L A 0.0000
155 M A -0.4133
156 L A 0.0000
157 Q A -1.8464
158 D A -2.3221
159 G A 0.0000
160 N A -1.1323
161 K A -0.9444
162 G A 0.0000
163 F A -0.0342
164 V A 0.0000
165 Y A -0.6120
166 V A 0.0000
167 D A -2.0713
168 G A -1.3260
169 K A -1.9757
170 L A -0.8420
171 K A -0.9343
172 G A -1.0073
173 N A -1.3000
174 P A -0.5386
175 A A -0.2546
176 M A 0.3620
177 L A 0.0000
178 P A -1.0330
179 T A -1.3554
180 P A -1.3988
181 E A -2.4415
182 E A -2.4114
183 R A 0.0000
184 W A -0.1380
185 T A -0.4998
186 E A -0.4366
187 F A 0.0000
188 S A -0.9150
189 H A -0.4506
190 F A 0.0000
191 Y A 0.0000
192 F A 0.0000
193 G A 0.0000
194 G A 0.0000
195 D A -1.7662
196 E A -2.5972
197 G A -2.3543
198 D A -2.6196
199 S A -1.9981
200 G A -1.3662
201 S A 0.0000
202 D A -0.6798
203 A A 0.0000
204 T A -0.6830
205 L A 0.0000
206 T A -1.4082
207 D A -1.2624
208 V A 0.0000
209 F A 0.7284
210 L A 0.0000
211 Y A 0.1184
212 N A -0.5947
213 R A -1.8771
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 -0.7484 2.9224 View CSV PDB
4.5 -0.8101 2.7574 View CSV PDB
5.0 -0.8825 2.5172 View CSV PDB
5.5 -0.9503 2.2369 View CSV PDB
6.0 -0.9976 1.9614 View CSV PDB
6.5 -1.0171 1.7355 View CSV PDB
7.0 -1.0152 1.6769 View CSV PDB
7.5 -1.0029 1.6201 View CSV PDB
8.0 -0.9848 1.5683 View CSV PDB
8.5 -0.9608 1.5277 View CSV PDB
9.0 -0.9292 1.5031 View CSV PDB