Project name: aeea943fbe98db3

Status: done

Started: 2026-04-29 12:54:38
Chain sequence(s) A: SNALHYVHVGNKKSPNTLLFVHGSGCNLKIFGELEKYLEDYNCILLDLKGHGESKGQCPSTVYGYIDNVANFITNSEVTKHQKNITLIGYSGGAIVLGVALKKLPNVRKVVSLSGGARFDKLDKDFEKIYHNQLDNNYLLECIGGIDNPLSEKYFETLEKDPDIINDLIACKLIDLVDNLKNIDIPVKAIVAKDELLTLVEYSEIIKKEVENSELKIFETGKHFLLVVNAKGVAEEIKNFI
B: ALHYVHVGNKKSPNTLLFVHGSGCNLKIFGELEKYLEDYNCILLDLKGHGESKGQCPSTVYGYIDNVANFITNSEVTKHQKNITLIGYSGGAIVLGVALKKLPNVRKVVSLSGGARFDKLDKDFEKIYHNQLDNNYLLECIGGIDNPLSEKYFETLEKDPDIINDLIACKLIDLVDNLKNIDIPVKAIVAKDELLTLVEYSEIIKKEVENSELKIFETGKHFLLVVNAKGVAEEIKNFI
input PDB
Selected Chain(s) A,B
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 all chain(s) selected           (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max 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                                          (00:08:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/aeea943fbe98db3/tmp/folded.pdb                (00:08:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:11:24)
Show buried residues

Minimal score value
-4.3595
Maximal score value
0.835
Average score
-1.0771
Total score value
-516.9904

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
-2 S A -0.8223
-1 N A -1.3024
0 A A -0.7573
2 L A -0.7625
3 H A -0.6800
4 Y A 0.2335
5 V A 0.4903
6 H A -0.0773
7 V A -0.7887
8 G A -2.4303
9 N A -2.7257
10 K A -3.1776
11 K A -2.9205
12 S A 0.0000
13 P A -1.6145
14 N A -1.5355
15 T A 0.0000
16 L A 0.0000
17 L A 0.0000
18 F A 0.0000
19 V A 0.0000
20 H A 0.0000
21 G A 0.0000
22 S A 0.0402
23 G A -0.8815
24 C A 0.0000
25 N A 0.0000
26 L A 0.0000
27 K A -1.7100
28 I A 0.0000
29 F A 0.0000
30 G A -1.1699
31 E A -1.4063
32 L A 0.0000
33 E A -2.1958
34 K A -2.7450
35 Y A -2.0042
36 L A 0.0000
37 E A -3.1342
38 D A -2.7934
39 Y A 0.0000
40 N A 0.0000
41 C A 0.0000
42 I A 0.0000
43 L A 0.0000
44 L A 0.0000
45 D A 0.0000
46 L A 0.0000
47 K A -1.7835
48 G A -1.8696
49 H A 0.0000
50 G A -1.9317
51 E A -2.5838
52 S A 0.0000
53 K A -2.8721
54 G A -2.2281
55 Q A -1.8784
56 C A -1.3156
57 P A -0.6346
58 S A 0.0669
59 T A 0.4748
60 V A 0.0000
61 Y A 0.7571
62 G A -0.1939
63 Y A 0.0000
64 I A 0.0000
65 D A -1.8897
66 N A -1.3582
67 V A 0.0000
68 A A 0.0000
69 N A -2.2530
70 F A 0.0000
71 I A 0.0000
72 T A -1.9261
73 N A -2.6101
74 S A -2.3234
75 E A -2.7251
76 V A 0.0000
77 T A 0.0000
78 K A -3.0667
79 H A -2.6622
80 Q A -2.3133
81 K A -2.7422
82 N A -1.7890
83 I A 0.0000
84 T A 0.0000
85 L A 0.0000
86 I A 0.0000
87 G A 0.0000
88 Y A 0.0000
89 S A 0.0000
91 G A 0.0000
92 G A 0.0000
93 A A 0.0000
94 I A 0.0000
95 V A 0.0000
96 L A 0.0000
97 G A 0.0000
98 V A 0.0000
99 A A 0.0000
100 L A -1.5584
101 K A -1.7563
102 K A -2.2482
103 L A -1.0537
104 P A -1.2368
105 N A -1.8630
106 V A 0.0000
107 R A -2.0258
108 K A -1.0680
109 V A 0.0000
110 V A 0.0000
111 S A 0.0000
112 L A 0.0000
113 S A 0.0000
114 G A 0.0000
115 G A 0.0000
116 A A 0.0000
117 R A -2.3101
118 F A 0.0000
119 D A -3.4721
120 K A -3.3225
121 L A -2.4919
122 D A -3.0133
123 K A -4.0784
124 D A -3.6544
125 F A 0.0000
127 E A -3.6524
128 K A -3.1156
129 I A 0.0000
130 Y A -1.0711
131 H A -2.1725
132 N A -2.7370
133 Q A -2.6669
134 L A -1.5438
135 D A -1.5895
136 N A -1.7285
137 N A -1.9747
138 Y A -1.3192
139 L A -0.8532
140 L A -1.1260
141 E A -2.0198
142 C A 0.0000
143 I A 0.0000
144 G A -1.4661
145 G A -1.5012
146 I A -1.7060
147 D A -2.2101
148 N A -1.7744
149 P A -1.5333
150 L A -0.9616
151 S A 0.0000
152 E A -3.0562
153 K A -2.6427
154 Y A 0.0000
155 F A -1.3953
156 E A -2.8905
157 T A -2.0016
158 L A -1.5604
159 E A -2.1717
160 K A -3.1964
161 D A -3.2334
162 P A -2.6233
163 D A -2.8984
164 I A -1.6227
166 I A -1.0159
167 N A -0.4479
168 D A 0.0000
169 L A 0.2043
170 I A 0.5107
171 A A 0.0000
172 C A -0.6584
173 K A -1.6816
174 L A 0.0958
175 I A 0.0000
176 D A -2.6384
177 L A 0.0000
178 V A 0.0000
179 D A -3.3104
180 N A -3.0605
181 L A 0.0000
182 K A -4.3595
183 N A -3.5581
184 I A 0.0000
185 D A -3.2107
186 I A -1.9016
187 P A -1.4925
188 V A 0.0000
189 K A 0.0000
190 A A 0.0000
191 I A 0.0000
192 V A 0.0000
193 A A 0.0000
194 K A -3.1170
195 D A -2.9704
196 E A 0.0000
197 L A -0.7137
198 L A -0.3239
199 T A 0.0000
200 L A -0.8653
201 V A -1.0850
202 E A -1.5775
203 Y A 0.0000
204 S A 0.0000
205 E A -2.0392
206 I A -1.6070
207 I A 0.0000
208 K A -2.8436
209 K A -3.3687
210 E A -3.7027
211 V A 0.0000
212 E A -4.0770
213 N A -3.2384
214 S A -2.0947
215 E A -1.8768
216 L A -0.7161
217 K A -0.9268
218 I A -0.7710
219 F A -1.4222
220 E A -2.7248
221 T A -2.0973
222 G A -1.5024
223 K A -1.8139
224 H A 0.0000
225 F A 0.0000
226 L A 0.0000
227 L A 0.0000
228 V A 0.0000
229 V A -0.4560
230 N A -1.2354
231 A A 0.0000
232 K A -2.1461
233 G A -1.1689
234 V A 0.0000
235 A A 0.0000
236 E A -0.9495
237 E A 0.0000
238 I A 0.0000
239 K A -0.5957
240 N A -0.8752
241 F A 0.0000
242 I A -0.1171
0 A B -0.3163
2 L B -0.7332
3 H B -0.8284
4 Y B 0.2530
5 V B 0.6085
6 H B -0.0045
7 V B -0.6688
8 G B -2.0881
9 N B -2.4453
10 K B -2.9572
11 K B -2.7366
12 S B -1.8892
13 P B -1.5255
14 N B 0.0000
15 T B 0.0000
16 L B 0.0000
17 L B 0.0000
18 F B 0.0000
19 V B 0.0000
20 H B 0.0000
21 G B 0.0000
22 S B 0.0524
23 G B -0.7647
24 C B 0.0000
25 N B 0.0000
26 L B -0.5588
27 K B -1.3357
28 I B 0.0000
29 F B 0.0000
30 G B -0.8457
31 E B 0.0000
32 L B 0.0000
33 E B -1.7994
34 K B -2.1991
35 Y B -1.8534
36 L B 0.0000
37 E B -2.6938
38 D B -2.1937
39 Y B 0.0000
40 N B 0.0000
41 C B 0.0000
42 I B 0.0000
43 L B 0.0000
44 L B 0.0000
45 D B 0.0000
46 L B 0.0000
47 K B -1.8320
48 G B -1.8650
49 H B 0.0000
50 G B -1.8156
51 E B -2.5833
52 S B 0.0000
53 K B -2.8991
54 G B -2.2108
55 Q B -1.8811
56 C B -1.3264
57 P B -0.6333
58 S B 0.0597
59 T B 0.5670
60 V B 0.0000
61 Y B 0.7641
62 G B -0.1827
63 Y B 0.0000
64 I B 0.0000
65 D B -1.8668
66 N B -1.4001
67 V B 0.0000
68 A B 0.0000
69 N B -2.1449
70 F B 0.0000
71 I B 0.0000
72 T B -1.9731
73 N B -2.6571
74 S B -2.2155
75 E B -2.7761
76 V B 0.0000
77 T B 0.0000
78 K B -3.1473
79 H B -2.7976
80 Q B -2.4031
81 K B -2.8591
82 N B -2.0130
83 I B 0.0000
84 T B 0.0000
85 L B 0.0000
86 I B 0.0000
87 G B 0.0000
88 Y B 0.0000
89 S B 0.0000
91 G B 0.0000
92 G B 0.0000
93 A B 0.0000
94 I B 0.0000
95 V B 0.0000
96 L B 0.0000
97 G B 0.0000
98 V B 0.0000
99 A B 0.0000
100 L B -1.6096
101 K B -1.9478
102 K B -2.6632
103 L B -1.2574
104 P B -1.3914
105 N B -2.0531
106 V B 0.0000
107 R B -2.2136
108 K B -1.2330
109 V B 0.0000
110 V B 0.0000
111 S B 0.0000
112 L B 0.0000
113 S B 0.0000
114 G B 0.0000
115 G B 0.0000
116 A B 0.0000
117 R B -1.9799
118 F B 0.0000
119 D B -3.2333
120 K B -3.3201
121 L B -2.4507
122 D B -3.0942
123 K B -3.9583
124 D B -3.4029
125 F B 0.0000
127 E B -2.8101
128 K B -2.5774
129 I B 0.0000
130 Y B -0.4480
131 H B -1.7897
132 N B -2.5112
133 Q B -2.4861
134 L B -1.4461
135 D B -1.6489
136 N B -1.7833
137 N B -1.8894
138 Y B -1.1281
139 L B -0.6821
140 L B -0.9932
141 E B -1.3802
142 C B 0.0000
143 I B 0.0000
144 G B -0.8261
145 G B -1.1105
146 I B -1.2939
147 D B -2.0443
148 N B -1.5263
149 P B -1.4508
150 L B -0.8411
151 S B 0.0000
152 E B -3.0140
153 K B -2.8367
154 Y B 0.0000
155 F B -1.4487
156 E B -2.9776
157 T B -1.9027
158 L B -1.3364
159 E B -1.9326
160 K B -2.8792
161 D B -2.6253
162 P B -2.3177
163 D B -2.7086
164 I B -1.4485
166 I B -0.8693
167 N B -0.4245
168 D B 0.0000
169 L B 0.4443
170 I B 0.8350
171 A B 0.0000
172 C B -0.2253
173 K B -0.8073
174 L B 0.5581
175 I B 0.0000
176 D B -2.0983
177 L B 0.0000
178 V B -1.8374
179 D B -3.0147
180 N B -2.6433
181 L B 0.0000
182 K B -4.1533
183 N B -3.4642
184 I B 0.0000
185 D B -3.2909
186 I B -1.9861
187 P B -1.6768
188 V B 0.0000
189 K B 0.0000
190 A B 0.0000
191 I B 0.0000
192 V B 0.0000
193 A B 0.0000
194 K B -2.6350
195 D B -1.7938
196 E B 0.0000
197 L B -0.2812
198 L B -0.1285
199 T B 0.0000
200 L B -1.0670
201 V B 0.0000
202 E B -2.1930
203 Y B 0.0000
204 S B 0.0000
205 E B -2.3738
206 I B -1.7024
207 I B 0.0000
208 K B -3.1798
209 K B -3.4169
210 E B -3.4669
211 V B 0.0000
212 E B -4.1287
213 N B -3.4392
214 S B -2.7160
215 E B -2.6289
216 L B -1.1981
217 K B -1.0289
218 I B -0.5749
219 F B -1.1285
220 E B -2.4346
221 T B -1.5635
222 G B -0.9354
223 K B -1.1098
224 H B 0.0000
225 F B 0.0000
226 L B 0.0000
227 L B 0.0000
228 V B 0.0000
229 V B 0.2083
230 N B -0.7518
231 A B 0.0000
232 K B -2.3939
233 G B -1.5452
234 V B 0.0000
235 A B 0.0000
236 E B -2.6695
237 E B -1.7723
238 I B 0.0000
239 K B -1.3735
240 N B -1.7876
241 F B 0.0000
242 I B -0.3723
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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 -0.9483 1.2702 View CSV PDB
4.5 -1.0312 1.1837 View CSV PDB
5.0 -1.1331 1.0919 View CSV PDB
5.5 -1.2331 0.9959 View CSV PDB
6.0 -1.307 0.8985 View CSV PDB
6.5 -1.3363 0.8242 View CSV PDB
7.0 -1.3209 0.8894 View CSV PDB
7.5 -1.2757 0.9669 View CSV PDB
8.0 -1.2141 1.0492 View CSV PDB
8.5 -1.1404 1.1328 View CSV PDB
9.0 -1.0541 1.2157 View CSV PDB